data_r4omksf
# 
_audit.revision_id    1_0
_audit.creation_date  2015-04-15
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4omk 
_cell.length_a      71.2700 
_cell.length_b      73.5401 
_cell.length_c      94.2300 
_cell.angle_alpha   90.0000 
_cell.angle_beta    96.8800 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.99999 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.750 
_diffrn_reflns.pdbx_d_res_low    93.551 
_diffrn_reflns.limit_h_max       40 
_diffrn_reflns.limit_h_min       -40 
_diffrn_reflns.limit_k_max       42 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       53 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            97526 
_diffrn_reflns.pdbx_number_obs   97243 
# 
_entry.id   4omk 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4omk 
_symmetry.space_group_name_H-M   'P 1 21 1' 
_symmetry.Int_Tables_number      4 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'       
2 '-X,  Y+1/2,  -Z' 
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.intensity_meas
_refln.intensity_sigma
_refln.pdbx_I_plus
_refln.pdbx_I_plus_sigma
_refln.pdbx_I_minus
_refln.pdbx_I_minus_sigma
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1  -40    0    1 o   2.7144   1.2372   1.3812   15.668   15.171   23.815  -9.1432   20.805   3.2363   1.9679   2.1925   1.5001 -0.000000 0.000000 
1 1 1  -40    0    2 o   4.9121   1.5991   40.778   17.111   44.687   26.134   37.845   22.639   5.0910   2.3411   4.7332   2.1789 -0.000000 0.000000 
1 1 1  -40    0    3 o   2.0661   1.0116 -14.5357   14.671 -27.2170   22.418  -5.0366   19.402   1.8964   1.3505   2.2359   1.5065 -0.000000 0.000000 
1 1 1  -40    0    4 o   9.9831   1.0954  114.815   20.057  113.814   30.228  115.604   26.808   9.8293   1.6867   10.137   1.3980 -0.000000 0.000000 
1 1 1  -40    0    5 o   3.7217   1.3255   20.242   16.756 -21.0367   29.735   39.450   20.283   2.4051   1.6804   5.0382   2.0503 -0.000000 0.000000 
1 1 1  -40    0    6 o   3.7243   1.4773   16.896   16.900   42.325   28.612   3.2714   20.943   4.8292   2.4196   2.6194   1.6956 -0.000000 0.000000 
1 1 1  -40    0    7 o   5.3643   1.4407   34.698   17.738   83.291   30.243   9.2136   21.901   7.8177   2.2318   2.9110   1.8226 -0.000000 0.000000 
1 1 1  -40    0    8 o   3.5274   1.3464  -6.9762   15.989   50.845   28.171 -34.4522   19.420   5.4591   2.4329   1.5956   1.1544 -0.000000 0.000000 
1 1 1  -40    0    9 o   4.2093   1.4073   30.397   16.850   3.0924   28.963   44.367   20.716   2.9572   1.9426   5.4614   2.0368 -0.000000 0.000000 
1 1 1  -40    0   10 o   2.9707   1.2619   11.744   14.092   1.8577   22.725   17.921   17.963   2.6474   1.7326   3.2941   1.8353 -0.000000 0.000000 
1 1 1  -40    0   11 o   4.9894   1.2420   39.848   15.030   10.562   23.862   59.110   19.352   3.0317   1.9001   6.9471   1.6000 -0.000000 0.000000 
1 1 1  -40    0   12 o   5.0073   1.0781   21.616   14.652   78.857   23.870 -12.9917   18.560   8.0653   1.6782   1.9493   1.3540 -0.000000 0.000000 
1 1 1  -40    0   13 o   1.5538   0.7963 -32.2692   12.901 -37.5299   20.745 -28.9513   16.475   1.6299   1.1811   1.4778   1.0683 -0.000000 0.000000 
1 1 1  -40    0   14 o   8.9926   1.1435   93.460   18.194  118.938   28.297   75.506   23.754   10.182   1.4809   7.8030   1.7427 -0.000000 0.000000 
1 1 1  -40    0   15 o   2.6002   1.2182   1.2093   15.725  -9.4823   30.497   5.0810   18.352   2.6535   1.8157   2.5469   1.6247 -0.000000 0.000000 
1 1 1  -40    0   16 o   6.5365   1.3472   46.486   17.941  119.847   33.383   16.692   21.274   9.8430   1.8998   3.2299   1.9107 -0.000000 0.000000 
1 1 1  -40    1    1 o   4.5356   1.0053   22.663   11.598   40.059   16.426   5.3660   16.379   5.7551   1.4327   3.3162   1.4108 2.438940 2.010680 
1 1 1  -40    1    2 o   10.865   0.6609  126.420   14.348  127.661   20.761  125.285   19.853   10.903   0.9521   10.828   0.9167 0.7473564E-01 1.321709 
1 1 1  -40    1    3 o   2.9454   0.9182  -1.1428   10.734   4.8035   15.096  -7.2232   15.265   3.2064   1.3588   2.6843   1.2352 0.5220842 1.836326 
1 1 1  -40    1    4 o   3.6171   1.0099   11.034   10.993   5.4501   15.475   16.724   15.620   3.2705   1.3803   3.9637   1.4745 -0.6932068 2.019781 
1 1 1  -40    1    5 o   2.9365   0.9217  -1.1390   10.804  -1.8635   15.605  -0.4722   14.972   2.9328   1.3086   2.9401   1.2984 -0.7307053E-02 1.843391 
1 1 1  -40    1    6 o   3.2534   0.9446   0.2339   11.253 -17.7971   15.858   18.522   15.970   2.4054   1.1524   4.1013   1.4969 -1.695862 1.889164 
1 1 1  -40    1    7 o   3.8516   1.0532   13.970   11.760   7.9850   16.574   20.039   16.689   3.4803   1.4458   4.2229   1.5319 -0.7426224 2.106437 
1 1 1  -40    1    8 o   4.5671   1.0571   23.831   11.957   11.386   16.926   36.228   16.893   3.6866   1.4878   5.4475   1.5020 -1.760868 2.114163 
1 1 1  -40    1    9 o   4.7390   1.0048   25.074   11.717   7.2306   16.392   43.719   16.755   3.4253   1.4316   6.0526   1.4103 -2.627289 2.009564 
1 1 1  -40    1   10 o   4.9132   0.9725   28.065   10.841   43.689   15.585   13.419   15.090   6.1105   1.3143   3.7160   1.4338 2.394465 1.945009 
1 1 1  -40    1   11 o   3.9221   0.9874   16.349   10.209   8.3760   14.737   23.705   14.155   3.3768   1.3788   4.4674   1.4138 -1.090653 1.974863 
1 1 1  -40    1   12 o   5.3747   0.9926   34.758   10.844   39.920   15.604   29.937   15.080   5.7832   1.3701   4.9662   1.4366 0.8170371 1.985178 
1 1 1  -40    1   13 o   3.0505   0.9186   3.7214   9.8565   5.9849   14.192   1.6122   13.700   3.1876   1.3321   2.9133   1.2652 0.2743704 1.837210 
1 1 1  -40    1   14 o   7.7272   0.8189   66.663   12.052   87.080   17.931   49.839   16.277   8.9400   1.0029   6.5143   1.2950 2.425737 1.637896 
1 1 1  -40    1   15 o   2.8620   0.8970  -3.4715   10.554   7.3609   15.466 -12.9109   14.438   3.3360   1.3921   2.3880   1.1315 0.9480264 1.793940 
1 1 1  -40    1   16 o   2.8378   0.8765  -2.0219   9.9744 -12.7826   14.173   8.5380   14.040   2.3635   1.1202   3.3121   1.3484 -0.9485703 1.753006 
1 1 1  -40    2    1 o   3.9550   1.0325   16.568   11.028   10.719   15.631   22.366   15.561   3.5602   1.4322   4.3498   1.4876 -0.7895639 2.065026 
1 1 1  -40    2    2 o   6.9587   0.9385   57.994   12.572   80.925   17.741   34.858   17.819   8.6278   1.0281   5.2895   1.5705 3.338247 1.877059 
1 1 1  -40    2    3 o   4.2933   1.0512   20.925   11.116   15.794   15.189   26.842   16.312   3.8791   1.4519   4.7075   1.5207 -0.8284836 2.102491 
1 1 1  -40    2    4 o   6.2239   0.9640   44.899   12.094   62.751   17.864   29.793   16.433   7.5064   1.1899   4.9413   1.5171 2.565134 1.928086 
1 1 1  -40    2    5 f   4.5241   1.0687   24.278   11.666   17.389   17.078   30.303   15.973   4.0535   1.5347   4.9947   1.4878 -0.9411626 2.137484 
1 1 1  -40    2    6 o   3.5718   1.0117   9.5625   11.226   2.9046   15.461   16.985   16.325   3.1396   1.3538   4.0040   1.5039 -0.8644621 2.023460 
1 1 1  -40    2    7 o   3.1612   0.9286  -0.8789   10.836   16.968   15.781 -16.7988   14.904   3.9856   1.4822   2.3368   1.1190 1.648792 1.857158 
1 1 1  -40    2    8 o   2.9571   0.9122  -4.5444   11.106   10.794   15.645 -20.1273   15.769   3.5816   1.4357   2.3326   1.1256 1.249044 1.824322 
1 1 1  -40    2    9 o   4.1523   0.9886   16.002   10.999   0.8445   14.840   34.475   16.383   2.9869   1.3066   5.3176   1.4840 -2.330668 1.977250 
1 1 1  -40    2   10 o   2.5162   0.8202 -13.2616   10.081 -27.1273   13.771   2.7462   14.796   1.9583   0.9671   3.0741   1.3249 -1.115751 1.640340 
1 1 1  -40    2   11 o   3.1462   0.9079   3.9104   9.7324   14.734   13.797  -6.8105   13.731   3.7471   1.3874   2.5453   1.1713 1.201735 1.815737 
1 1 1  -40    2   12 o   2.9112   0.8898   1.8922   9.5080   3.3375   13.386   0.4207   13.507   2.9823   1.2722   2.8400   1.2444 0.1422439 1.779589 
1 1 1  -40    2   13 o   3.8811   0.9852   15.744   10.064   23.763   14.646   8.5694   13.853   4.4458   1.4414   3.3163   1.3433 1.129427 1.970350 
1 1 1  -40    2   14 o   4.4637   0.9372   19.433   10.936   44.044   16.217  -1.0905   14.809   6.0559   1.3709   2.8714   1.2784 3.184510 1.874471 
1 1 1  -40    2   15 o   3.5377   0.9687   9.2572   10.589   21.799   15.264  -2.3792   14.702   4.2736   1.4729   2.8018   1.2587 1.471734 1.937412 
1 1 1  -40    2   16 o   3.9577   1.0596   17.096   11.528   15.528   16.256   18.683   16.350   3.8532   1.4877   4.0623   1.5091 -0.2091298 2.119130 
1 1 1  -40    3    1 o   3.1286   0.9622   0.3695   11.452  -7.3485   15.491   9.6708   17.006   2.6884   1.2397   3.5688   1.4720 -0.8803723 1.924447 
1 1 1  -40    3    2 o   4.5756   0.9621   22.168   11.462   0.4909   16.179   44.013   16.241   3.0691   1.3528   6.0820   1.3683 -3.012970 1.924103 
1 1 1  -40    3    3 o   3.9913   1.0437   17.303   11.048   18.399   15.415   16.146   15.844   4.0631   1.4726   3.9194   1.4796 0.1437054 2.087477 
1 1 1  -40    3    4 o   4.2395   1.0622   20.513   11.514   14.690   16.928   25.526   15.707   3.8716   1.5116   4.6074   1.4926 -0.7358668 2.124364 
1 1 1  -40    3    5 o   4.3117   1.0704   21.511   11.623   16.317   17.144   25.930   15.812   3.9822   1.5304   4.6413   1.4970 -0.6591356 2.140815 
1 1 1  -40    3    6 o   5.6697   1.0331   39.240   12.357   53.818   17.517   24.801   17.433   6.7828   1.3389   4.5566   1.5738 2.226133 2.066271 
1 1 1  -40    3    7 o   3.5630   0.9714   5.8767   11.372 -12.2587   15.909   24.822   16.260   2.5711   1.2089   4.5549   1.5209 -1.983863 1.942768 
1 1 1  -40    3    8 o   5.1384   1.0696   32.481   11.849   27.717   17.089   36.892   16.443   4.7680   1.5576   5.5089   1.4664 -0.7408824 2.139296 
1 1 1  -40    3    9 o   6.0823   0.9917   43.619   11.819   36.564   15.854   52.444   17.731   5.5039   1.4280   6.6606   1.3766 -1.156721 1.983456 
1 1 1  -40    3   10 f   5.3537   1.0413   34.787   11.496   31.171   15.636   39.041   16.961   5.0583   1.4627   5.6491   1.4825 -0.5907855 2.082629 
1 1 1  -40    3   11 o   2.7321   0.8660  -3.5129   9.9526   2.2101   14.014  -9.3364   14.137   2.9753   1.2859   2.4889   1.1602 0.4864445 1.731904 
1 1 1  -40    3   12 o   2.7922   0.8703  -0.9722   9.4982   3.7059   14.099  -4.8591   12.852   3.0551   1.3045   2.5293   1.1523 0.5258758 1.740568 
1 1 1  -40    3   13 o   2.8673   0.8557  -3.8942   9.5615   13.988   13.955 -19.7177   13.127   3.6788   1.3886   2.0558   1.0002 1.623045 1.711352 
1 1 1  -40    3   14 o   3.4943   0.9846   9.0941   10.561   18.310   16.022   2.0147   14.043   4.0361   1.4950   2.9526   1.2816 1.083552 1.969134 
1 1 1  -40    3   15 o   4.4487   1.0356   23.374   10.866   31.288   16.092   16.741   14.732   5.0083   1.4937   3.8891   1.4349 1.119140 2.071231 
1 1 1  -40    4    1 o   2.4580   0.8315 -18.6195   11.308 -26.1361   14.803  -8.0889   17.521   2.0804   1.0226   2.8356   1.3114 -0.7551534 1.662952 
1 1 1  -40    4    2 f   3.0751   0.9045  -1.0746   10.385   16.244   14.983 -17.0862   14.407   3.8830   1.4442   2.2671   1.0894 1.615923 1.809049 
1 1 1  -40    4    3 o   5.8077   1.0213   40.985   11.838   37.495   16.654   44.549   16.830   5.5284   1.4778   6.0870   1.4101 -0.5585914 2.042629 
1 1 1  -40    4    4 o   3.3742   0.9296   2.6637   11.041 -19.9585   16.085   22.823   15.184   2.3617   1.1389   4.3866   1.4696 -2.024921 1.859298 
1 1 1  -40    4    5 o   3.2166   0.9393   1.1024   10.654   17.522   16.040 -11.8585   14.251   4.0168   1.4942   2.4165   1.1386 1.600234 1.878631 
1 1 1  -40    4    6 o   4.9695   1.0733   30.229   11.638   32.071   17.000   28.605   15.965   5.0953   1.5388   4.8436   1.4967 0.2517157 2.146632 
1 1 1  -40    4    7 f   7.5443   0.8768   65.010   12.800   56.228   18.182   73.639   18.023   6.9077   1.3645   8.1809   1.1015 -1.273296 1.753622 
1 1 1  -40    4    8 o   6.9718   0.9356   56.268   12.758   49.908   17.782   63.015   18.316   6.4573   1.4159   7.4863   1.2233 -1.028980 1.871155 
1 1 1  -40    4    9 o   4.0130   1.0367   17.844   10.876   19.863   14.498   15.246   16.446   4.1495   1.4351   3.8765   1.4965 0.2729542 2.073428 
1 1 1  -40    4   10 o   4.0088   0.9161   13.013   10.306  -6.1770   14.045   35.399   15.170   2.5974   1.1914   5.4202   1.3921 -2.822719 1.832278 
1 1 1  -40    4   11 o   2.8416   0.8864  -1.2886   10.118   4.9650   13.723  -8.7377   14.977   3.0949   1.3027   2.5883   1.2024 0.5065570 1.772763 
1 1 1  -40    4   12 o   5.2389   0.9162   32.187   10.992   52.297   15.562   12.165   15.527   6.8507   1.1358   3.6271   1.4380 3.223642 1.832429 
1 1 1  -40    4   13 o   5.3743   1.0287   35.499   11.326   38.656   16.512   32.694   15.565   5.5984   1.4597   5.1502   1.4498 0.4482369 2.057307 
1 1 1  -40    4   14 o   3.8830   1.0149   16.439   10.739   9.9211   16.259   21.482   14.303   3.5212   1.4443   4.2448   1.4263 -0.7235532 2.029858 
1 1 1  -40    5    1 o   4.2963   1.0215   21.311   11.695   33.478   15.425   4.8581   17.938   5.2222   1.4334   3.3705   1.4557 1.851697 2.042960 
1 1 1  -40    5    2 o   4.7872   1.0876   28.414   11.782   27.852   15.997   29.079   17.418   4.7513   1.5029   4.8230   1.5724 -0.7171202E-01 2.175128 
1 1 1  -40    5    3 o   4.2499   1.0711   21.095   11.472   21.986   16.551   20.272   15.917   4.3151   1.5303   4.1848   1.4989 0.1302996 2.142122 
1 1 1  -40    5    4 o   3.0380   0.9102  -2.8246   10.757   15.078   15.479 -19.5484   14.960   3.8193   1.4574   2.2566   1.0908 1.562730 1.820407 
1 1 1  -40    5    5 o   5.6557   0.8855   35.509   12.078   72.159   17.660   3.2982   16.556   8.0911   1.0913   3.2204   1.3947 4.870741 1.770921 
1 1 1  -40    5    6 o   3.8849   1.0413   15.234   11.280   21.227   16.410   9.8657   15.531   4.2698   1.5228   3.4999   1.4207 0.7698221 2.082615 
1 1 1  -40    5    7 o   3.8084   0.9176   5.9688   11.284 -22.0563   15.835   34.880   16.084   2.2817   1.1075   5.3351   1.4634 -3.053383 1.835179 
1 1 1  -40    5    8 o   2.3758   0.7980 -13.9082   10.286 -11.1787   13.877 -17.2356   15.322   2.3955   1.1272   2.3562   1.1299 0.3930640E-01 1.595974 
1 1 1  -40    5    9 o   3.7548   0.9169   9.9382   10.516   30.483   14.698 -11.6067   15.052   5.0119   1.4081   2.4977   1.1749 2.514149 1.833860 
1 1 1  -40    5   10 o   4.8650   0.9973   27.025   10.954   14.164   14.590   43.645   16.585   3.7188   1.4160   6.0111   1.4048 -2.292301 1.994599 
1 1 1  -40    5   11 o   2.6406   0.8516  -6.1949   10.200   0.4047   13.890 -13.9193   15.027   2.8630   1.2580   2.4182   1.1483 0.4448247 1.703223 
1 1 1  -40    5   12 o   4.6957   1.0162   26.745   10.568   32.497   15.255   21.438   14.653   5.1447   1.4307   4.2467   1.4436 0.8980184 2.032432 
1 1 1  -40    5   13 o   4.5695   1.0385   25.612   10.851   22.235   15.622   28.760   15.083   4.3072   1.4897   4.8318   1.4472 -0.5246048 2.076943 
1 1 1  -40    5   14 o   3.8865   1.0509   14.905   12.222   24.551   16.287   2.4737   18.490   4.4784   1.5220   3.2946   1.4494 1.183818 2.101718 
1 1 1  -40    6    1 o   3.5790   1.0383   10.121   11.580   8.1894   14.676   13.309   18.849   3.3313   1.3699   3.8267   1.5606 -0.4954295 2.076578 
1 1 1  -40    6    2 o   4.2685   1.0694   21.567   12.004   28.520   15.643   11.608   18.721   4.8011   1.4812   3.7360   1.5430 1.065060 2.138874 
1 1 1  -40    6    3 o   7.3781   0.9373   64.355   13.134   91.711   19.115   39.887   18.077   9.1363   1.0461   5.6198   1.5555 3.516517 1.874523 
1 1 1  -40    6    4 o   5.4800   1.0684   37.481   12.079   37.418   17.585   37.537   16.620   5.4536   1.5430   5.5065   1.4782 -0.5289030E-01 2.136753 
1 1 1  -40    6    5 o   3.0165   0.9247   1.2409   10.649  -7.0424   15.971   7.8699   14.288   2.7362   1.2607   3.2968   1.3532 -0.5605717 1.849481 
1 1 1  -40    6    6 f   5.0417   1.0626   31.597   11.548   29.414   16.494   33.697   16.174   4.8655   1.5243   5.2179   1.4810 -0.3523927 2.125285 
1 1 1  -40    6    7 o   2.8913   0.9044  -2.5755   10.634   6.7664   15.379 -11.1350   14.720   3.3050   1.3844   2.4775   1.1642 0.8274214 1.808870 
1 1 1  -40    6    8 o   7.5208   0.8307   63.231   12.466   58.741   16.975   68.487   18.367   7.2333   1.1734   7.8084   1.1761 -0.5751162 1.661341 
1 1 1  -40    6    9 o   3.0976   0.9321   1.8831   10.325  -5.7234   13.654   12.041   15.779   2.5684   1.1768   3.6269   1.4459 -1.058416 1.864273 
1 1 1  -40    6   10 o   3.0404   0.9290   2.6161   10.420   5.7907   14.201  -1.0873   15.338   3.1663   1.3285   2.9144   1.2991 0.2518587 1.858099 
1 1 1  -40    6   11 f   2.6629   0.8487  -5.0091   9.7759 -12.5191   13.530   3.1942   14.141   2.3067   1.0936   3.0190   1.2982 -0.7123339 1.697469 
1 1 1  -40    6   12 o   2.9412   0.9112   0.7757   10.254  -2.1821   14.059   4.1379   14.989   2.7521   1.2340   3.1303   1.3411 -0.3781848 1.822380 
1 1 1  -40    7    2 o   5.3222   1.1203   36.089   12.705   35.700   16.584   36.641   19.768   5.3452   1.4936   5.2993   1.6701 0.4593182E-01 2.240523 
1 1 1  -40    7    3 o   3.2050   0.9782   0.3972   12.105 -12.1347   16.987   13.327   17.254   2.6500   1.2470   3.7600   1.5075 -1.109970 1.956416 
1 1 1  -40    7    4 o   2.6630   0.8603  -7.8859   10.495   2.3463   15.239 -17.1182   14.475   3.0605   1.3318   2.2656   1.0895 0.7949178 1.720664 
1 1 1  -40    7    5 f   5.2188   1.0504   34.016   11.493   32.375   17.065   35.377   15.548   5.0675   1.5443   5.3700   1.4243 -0.3024402 2.100798 
1 1 1  -40    7    6 o   3.6882   1.0279   13.106   11.178   11.602   16.081   14.513   15.549   3.6099   1.4525   3.7664   1.4548 -0.1565056 2.055787 
1 1 1  -40    7    7 o   6.6778   0.9389   53.041   12.267   73.402   17.703   34.236   17.013   8.1397   1.0874   5.2159   1.5308 2.923791 1.877725 
1 1 1  -40    7    8 o   3.4155   0.9845   9.0204   10.746   12.887   14.611   4.4657   15.858   3.6213   1.4070   3.2098   1.3774 0.4115250 1.968960 
1 1 1  -40    7    9 o   3.9474   1.0257   15.828   11.047   7.1811   14.963   26.189   16.380   3.2919   1.3711   4.6030   1.5260 -1.311099 2.051476 
1 1 1  -40    7   10 o   7.6912   0.8701   70.874   12.308   89.881   16.692   48.225   18.222   9.1364   0.9135   6.2459   1.4811 2.890490 1.740186 
1 1 1  -39    0    1 o   1.9860   0.9782 -17.7380   14.137 -30.1745   20.342  -6.1210   19.661   1.7321   1.2423   2.2399   1.5114 -0.000000 0.000000 
1 1 1  -39    0    2 o   1.8129   0.9020 -20.8667   13.141 -38.0400   20.189  -8.2425   17.310   1.6044   1.1629   2.0215   1.3791 -0.000000 0.000000 
1 1 1  -39    0    3 o   4.7795   1.4211   35.414   16.323   15.100   23.666   53.847   22.543   3.2991   1.9840   6.2600   2.0351 -0.000000 0.000000 
1 1 1  -39    0    4 o   2.7519   1.2349  -0.8799   15.242   18.708   23.496 -15.1129   20.028   3.4869   2.0332   2.0169   1.4023 -0.000000 0.000000 
1 1 1  -39    0    5 o   3.2566   1.3304   8.3127   15.433   31.501   23.802  -8.5099   20.273   4.3035   2.1953   2.2097   1.5034 -0.000000 0.000000 
1 1 1  -39    0    6 o   3.1648   1.2361   5.7238   15.203 -28.7508   23.313   31.234   20.054   1.9438   1.3831   4.3857   2.0491 -0.000000 0.000000 
1 1 1  -39    0    7 o   2.1740   1.0485 -10.4591   14.440 -21.7525   22.145  -2.1052   19.046   2.0041   1.4106   2.3438   1.5515 -0.000000 0.000000 
1 1 1  -39    0    8 o   4.4349   1.1455   22.647   15.597 -22.8645   23.583   58.031   20.794   2.0685   1.4559   6.8013   1.7690 -0.000000 0.000000 
1 1 1  -39    0    9 o   6.4045   1.4410   58.693   16.966   44.506   25.764   69.555   22.544   5.2186   2.3266   7.5903   1.7009 -0.000000 0.000000 
1 1 1  -39    0   10 o   4.3701   1.5103   30.624   15.836   41.575   24.285   22.521   20.889   5.0541   2.2590   3.6862   2.0054 -0.000000 0.000000 
1 1 1  -39    0   11 o   2.7527   1.2246   6.8051   13.878   5.4483   22.677   7.6175   17.547   2.8207   1.8020   2.6847   1.6589 -0.000000 0.000000 
1 1 1  -39    0   12 o   3.0226   1.3071   11.311   14.911   10.903   23.128   11.601   19.507   3.0697   1.9001   2.9756   1.7954 -0.000000 0.000000 
1 1 1  -39    0   13 o   4.5203   1.3948   26.988   15.435   56.067   24.567   8.0270   19.839   6.2407   2.1765   2.8000   1.7449 -0.000000 0.000000 
1 1 1  -39    0   14 f   2.8684   1.2568   8.7145   13.745   12.856   23.069   6.4353   17.114   3.1456   1.9240   2.5911   1.6174 -0.000000 0.000000 
1 1 1  -39    0   15 o   3.2639   1.4245   8.2541   16.109   30.084   31.454   0.4932   18.755   4.1212   2.3744   2.4067   1.5746 -0.000000 0.000000 
1 1 1  -39    0   16 o   2.4734   1.1816  -3.3836   15.300 -12.3013   30.914  -0.4904   17.608   2.6495   1.8170   2.2973   1.5111 -0.000000 0.000000 
1 1 1  -39    0   17 o   4.2470   1.5707   29.086   15.735   38.965   31.803   25.884   18.107   4.5621   2.4767   3.9320   1.9325 -0.000000 0.000000 
1 1 1  -39    0   18 o   7.1238   1.5423   68.705   18.161   75.730   32.961   65.642   21.762   6.9776   2.5579   7.2700   1.7241 -0.000000 0.000000 
1 1 1  -39    0   19 o   5.4317   1.5903   43.117   16.444   63.853   29.288   33.571   19.871   6.3559   2.4377   4.5075   2.0430 -0.000000 0.000000 
1 1 1  -39    0   20 o   3.4110   1.3782   19.501   14.593   10.181   29.858   22.425   16.726   3.1893   2.0494   3.6327   1.8432 -0.000000 0.000000 
1 1 1  -39    0   21 o   4.6517   1.3780   38.790   16.034   12.507   30.402   48.917   18.872   3.2727   2.0891   6.0307   1.7974 -0.000000 0.000000 
1 1 1  -39    1    1 o   7.8495   0.8558   68.216   12.925   55.172   17.949   82.264   18.628   6.9471   1.3404   8.7520   1.0642 -1.804873 1.711520 
1 1 1  -39    1    2 o   5.5866   1.0311   36.565   11.923   26.510   16.593   47.300   17.145   4.7699   1.5330   6.4033   1.3794 -1.633355 2.062262 
1 1 1  -39    1    3 o   4.6328   1.0530   24.623   11.191   20.189   15.908   28.969   15.747   4.2905   1.5022   4.9750   1.4762 -0.6845746 2.106090 
1 1 1  -39    1    4 o   5.7655   1.0336   38.992   11.946   41.129   16.900   36.859   16.888   5.9367   1.4385   5.5943   1.4847 0.3423944 2.067253 
1 1 1  -39    1    5 o   4.9036   1.0250   27.524   11.422   39.345   16.106   15.563   16.202   5.8259   1.3997   3.9812   1.4977 1.844733 2.049942 
1 1 1  -39    1    6 o   2.4066   0.7961 -16.9724   10.106 -32.5850   14.238  -1.1214   14.347   1.9171   0.9531   2.8960   1.2753 -0.9789238 1.592129 
1 1 1  -39    1    7 o   6.4000   0.9354   46.306   11.791   54.833   16.768   37.963   16.584   7.1041   1.1801   5.6959   1.4516 1.408206 1.870772 
1 1 1  -39    1    8 o   5.9835   0.9388   41.517   11.605   22.182   16.453   60.665   16.373   4.4515   1.5294   7.5156   1.0892 -3.064123 1.877671 
1 1 1  -39    1    9 o   2.7031   0.8668  -5.4878   10.145  -3.8561   14.446  -7.0759   14.251   2.7796   1.2482   2.6267   1.2030 0.1528907 1.733602 
1 1 1  -39    1   10 o   3.4401   0.9818   8.3281   10.452   10.382   14.792   6.2796   14.772   3.5653   1.4067   3.3150   1.3700 0.2502205 1.963567 
1 1 1  -39    1   11 o   3.8624   0.9500   13.472   10.215  -1.0070   14.828   26.552   14.094   2.9391   1.2953   4.7857   1.3901 -1.846575 1.900016 
1 1 1  -39    1   12 o   3.5676   0.9652   10.189   10.075   2.1023   14.193   18.402   14.303   3.0317   1.3020   4.1034   1.4251 -1.071621 1.930356 
1 1 1  -39    1   13 o   8.6575   0.7106   80.076   12.300   77.926   17.117   82.371   17.686   8.5389   1.0023   8.7760   1.0076 -0.2371378 1.421230 
1 1 1  -39    1   14 f   5.7519   1.0137   38.549   11.721   49.146   17.512   29.948   15.777   6.4878   1.3913   5.0159   1.4747 1.471962 2.027444 
1 1 1  -39    1   15 o   7.2944   0.8504   58.492   11.996   72.253   18.127   47.769   16.002   8.1389   1.1136   6.4500   1.2856 1.688911 1.700819 
1 1 1  -39    1   16 o   4.6392   1.0801   25.558   11.621   26.804   16.414   24.305   16.456   4.7342   1.5250   4.5443   1.5299 0.1898971 2.160168 
1 1 1  -39    1   17 o   2.5772   0.8453  -9.3765   10.459 -13.4164   14.717  -5.2532   14.868   2.4237   1.1466   2.7307   1.2422 -0.3069360 1.690540 
1 1 1  -39    1   18 o   6.8238   0.9148   54.055   12.055   71.513   17.269   37.464   16.835   8.0991   1.0661   5.5485   1.4869 2.550545 1.829625 
1 1 1  -39    1   19 o   3.6182   1.0013   12.081   10.570   14.635   14.968   9.5408   14.929   3.7827   1.4356   3.4537   1.3961 0.3289728 2.002524 
1 1 1  -39    1   20 o   3.7898   1.0039   14.407   10.419   8.8924   14.103   21.034   15.460   3.3489   1.3557   4.2307   1.4809 -0.8818746 2.007766 
1 1 1  -39    1   21 o   3.1504   0.9269   2.2776   10.522 -10.6647   14.830   15.401   14.933   2.4987   1.1724   3.8021   1.4361 -1.303360 1.853894 
1 1 1  -39    2    1 o   8.4720   0.8460   80.261   13.521  101.252   19.155   59.415   19.088   9.7569   0.9816   7.1871   1.3781 2.569763 1.691941 
1 1 1  -39    2    2 o   4.8791   1.0449   27.819   11.374   20.254   16.315   34.973   15.866   4.2977   1.5199   5.4606   1.4343 -1.162975 2.089775 
1 1 1  -39    2    3 o   3.5887   1.0158   9.9290   11.058   9.9814   15.478   9.8743   15.805   3.5817   1.4307   3.5957   1.4424 -0.1394582E-01 2.031619 
1 1 1  -39    2    4 o   4.8378   1.0742   27.303   11.583   26.310   16.291   28.317   16.472   4.7595   1.5178   4.9162   1.5205 -0.1567078 2.148454 
1 1 1  -39    2    5 o   4.6301   1.0470   24.190   11.117   30.873   16.219   18.269   15.267   5.1256   1.4919   4.1346   1.4694 0.9909525 2.094022 
1 1 1  -39    2    6 o   7.0888   0.8805   55.757   12.188   50.931   17.085   60.759   17.393   6.6923   1.3234   7.4853   1.1618 -0.7929759 1.760988 
1 1 1  -39    2    7 o   5.3826   1.0199   33.830   11.200   32.056   15.496   35.771   16.206   5.2385   1.4362   5.5267   1.4486 -0.2882133 2.039843 
1 1 1  -39    2    8 o   7.2718   0.8750   59.367   12.139   44.268   17.100   74.704   17.234   6.1751   1.4149   8.3685   1.0297 -2.193334 1.749941 
1 1 1  -39    2    9 o   5.1482   0.9789   30.551   11.075   45.281   15.700   15.962   15.625   6.3173   1.2863   3.9791   1.4758 2.338212 1.957726 
1 1 1  -39    2   10 o   3.8348   0.9744   12.997   10.255   24.602   14.852   2.4195   14.178   4.6170   1.4464   3.0527   1.3059 1.564268 1.948747 
1 1 1  -39    2   11 o   3.2209   0.9051   2.1727   9.9248   17.910   14.260 -12.6114   13.822   4.0671   1.4224   2.3746   1.1196 1.692519 1.810177 
1 1 1  -39    2   12 o   7.6886   0.8047   65.418   11.893   75.785   16.636   54.580   17.008   8.4345   0.9862   6.9426   1.2718 1.491826 1.609341 
1 1 1  -39    2   13 o   3.6401   0.9776   11.025   10.580  -0.2353   15.782   20.215   14.257   3.0463   1.3396   4.2339   1.4241 -1.187507 1.955147 
1 1 1  -39    2   14 o   4.9132   1.0120   28.535   10.825   21.032   15.432   35.805   15.189   4.3057   1.4811   5.5206   1.3796 -1.214859 2.024082 
1 1 1  -39    2   15 o   4.3996   0.8650   18.087   10.883 -12.9001   16.130   43.980   14.745   2.5860   1.2163   6.2132   1.2301 -3.627235 1.729919 
1 1 1  -39    2   16 o   3.6627   0.9509   12.340   9.8442   2.1465   14.331   21.448   13.546   3.0212   1.3030   4.3041   1.3853 -1.282898 1.901808 
1 1 1  -39    2   17 o   5.4557   0.9960   36.004   11.331   24.605   16.300   46.664   15.762   4.5558   1.5227   6.3557   1.2842 -1.799893 1.991904 
1 1 1  -39    2   18 o   6.2106   0.9697   45.663   11.711   46.796   16.103   44.391   17.061   6.3330   1.3144   6.0882   1.4261 0.2448239 1.939472 
1 1 1  -39    2   19 o   8.6137   0.7434   81.132   12.803   82.851   18.033   79.385   18.179   8.7176   1.0343   8.5099   1.0681 0.2077045 1.486818 
1 1 1  -39    2   20 o   3.6399   0.9891   12.908   10.285   17.212   14.389   8.4113   14.707   3.9254   1.4227   3.3543   1.3744 0.5711434 1.978179 
1 1 1  -39    2   21 o   3.2612   0.9268   4.7652   10.245   18.138   14.487  -8.6109   14.489   3.9860   1.4298   2.5364   1.1797 1.449651 1.853668 
1 1 1  -39    3    1 o   3.7418   1.0285   11.597   11.384   19.027   16.143   4.2464   16.056   4.1936   1.5088   3.2900   1.3981 0.9036367 2.056982 
1 1 1  -39    3    2 o   4.1579   1.0665   18.269   11.507   15.062   16.260   21.487   16.288   3.9351   1.4956   4.3808   1.5208 -0.4456658 2.133021 
1 1 1  -39    3    3 o   6.8309   0.9521   53.403   12.543   53.186   17.897   53.612   17.583   6.8071   1.3621   6.8546   1.3306 -0.4743481E-01 1.904144 
1 1 1  -39    3    4 o   8.3929   0.7917   76.552   13.167   71.447   19.504   80.827   17.849   8.0840   1.2063   8.7018   1.0256 -0.6178598 1.583363 
1 1 1  -39    3    5 o   4.7659   1.0531   26.242   11.191   22.554   15.485   30.275   16.192   4.4594   1.4840   5.0724   1.4947 -0.6129780 2.106262 
1 1 1  -39    3    6 o   3.5171   0.9991   9.1963   10.740   9.2747   15.058   9.1151   15.322   3.5134   1.4084   3.5208   1.4174 -0.7450581E-02 1.998191 
1 1 1  -39    3    7 o   3.8578   1.0187   13.604   11.019   21.531   15.411   5.3115   15.762   4.3798   1.4805   3.3357   1.3996 1.044128 2.037397 
1 1 1  -39    3    8 o   6.4262   0.9176   48.673   11.553   67.133   15.957   28.333   16.750   7.9413   1.0047   4.9112   1.5357 3.030036 1.835116 
1 1 1  -39    3    9 o   4.1327   1.0163   17.716   10.776   26.291   15.214   9.0802   15.267   4.7539   1.4598   3.5116   1.4145 1.242331 2.032650 
1 1 1  -39    3   10 o   5.8808   0.9378   39.934   11.329   24.052   15.999   55.905   16.043   4.5717   1.5078   7.1899   1.1157 -2.618194 1.875666 
1 1 1  -39    3   11 o   4.1314   0.9859   17.072   10.618   4.5089   14.956   29.837   15.076   3.2215   1.3582   5.0413   1.4295 -1.819743 1.971824 
1 1 1  -39    3   12 f   2.5400   0.8268  -8.2219   9.7759 -12.8717   13.831  -3.5795   13.820   2.3622   1.1157   2.7177   1.2206 -0.3554988 1.653688 
1 1 1  -39    3   13 o   5.3946   1.0346   34.011   11.611   44.275   17.305   25.606   15.659   6.1218   1.4378   4.6675   1.4881 1.454280 2.069254 
1 1 1  -39    3   14 o   8.8969   0.7476   84.846   13.131  104.786   19.451   68.148   17.799   9.8950   0.9829   7.8988   1.1267 1.996185 1.495157 
1 1 1  -39    3   15 o   6.0572   0.9189   40.471   11.246   64.308   17.342   23.172   14.774   7.6609   1.1319   4.4534   1.4479 3.207479 1.837832 
1 1 1  -39    3   16 o   12.015   0.6113  151.369   14.631  168.376   21.865  137.580   19.688   12.620   0.8663   11.410   0.8628 1.209762 1.222639 
1 1 1  -39    3   17 o   3.7020   0.9652   12.374   10.497  -1.6103   15.967   23.019   13.931   2.9769   1.3263   4.4272   1.4027 -1.450325 1.930423 
1 1 1  -39    3   18 o   3.1929   0.9507   4.3053   10.617   10.442   14.690  -2.4056   15.362   3.5026   1.3955   2.8832   1.2915 0.6193864 1.901427 
1 1 1  -39    3   19 o   2.3660   0.7937 -14.3631   10.192 -20.4463   14.378  -8.2196   14.449   2.1743   1.0553   2.5578   1.1857 -0.3834448 1.587320 
1 1 1  -39    3   20 o   12.106   0.6248  156.902   15.126  158.604   21.312  155.174   21.473   12.180   0.8749   12.032   0.8923 0.1480637 1.249626 
1 1 1  -39    3   21 o   4.2181   0.9639   18.083   10.882   0.4723   15.196   36.619   15.590   2.9681   1.3095   5.4681   1.4148 -2.499953 1.927807 
1 1 1  -39    4    1 o   6.7148   0.9661   52.201   12.532   50.203   17.762   54.181   17.683   6.5641   1.3959   6.8656   1.3359 -0.3015008 1.932151 
1 1 1  -39    4    2 o   4.8393   1.0808   27.597   11.734   25.085   16.475   30.184   16.716   4.6424   1.5300   5.0362   1.5269 -0.3938723 2.161565 
1 1 1  -39    4    3 o   2.9909   0.9383  -1.8626   11.220  -4.4292   16.203   0.5021   15.553   2.9124   1.3136   3.0693   1.3403 -0.1569915 1.876684 
1 1 1  -39    4    4 o   2.5499   0.8451 -12.1025   10.835 -12.4036   15.783 -11.8341   14.901   2.5849   1.2117   2.5148   1.1784 0.7014441E-01 1.690259 
1 1 1  -39    4    5 f   4.1611   1.0760   18.262   11.698   16.511   17.130   19.793   16.012   4.0674   1.5377   4.2549   1.5056 -0.1875167 2.152087 
1 1 1  -39    4    6 o   4.8205   1.0459   27.016   11.770   14.940   17.218   37.611   16.127   3.9730   1.5319   5.6681   1.4244 -1.695010 2.091782 
1 1 1  -39    4    7 o   7.8417   0.8313   66.837   12.563   83.188   18.760   53.543   16.917   8.8013   1.0658   6.8820   1.2760 1.919313 1.662562 
1 1 1  -39    4    8 o   3.2679   0.9589   5.8281   10.280   5.9017   15.017   5.7632   14.101   3.3066   1.3751   3.2292   1.3369 0.7735968E-01 1.917824 
1 1 1  -39    4    9 o   5.4560   0.9970   34.666   11.057   28.205   15.266   41.797   16.037   4.9039   1.4530   6.0081   1.3656 -1.104158 1.994042 
1 1 1  -39    4   10 o   5.2287   0.9936   32.075   11.084   20.638   15.685   43.479   15.664   4.3007   1.4924   6.1567   1.3122 -1.856024 1.987269 
1 1 1  -39    4   11 o   4.4078   1.0196   21.796   10.580   15.477   14.661   28.661   15.282   3.8862   1.4319   4.9294   1.4520 -1.043176 2.039243 
1 1 1  -39    4   12 o   5.5025   0.9734   35.308   10.984   47.388   15.914   24.318   15.179   6.4389   1.2808   4.5661   1.4661 1.872865 1.946775 
1 1 1  -39    4   13 o   3.2934   0.9541   3.9347   10.400   15.806   15.913  -4.9173   13.741   3.9426   1.4840   2.6442   1.1996 1.298388 1.908231 
1 1 1  -39    4   14 f   4.3117   1.0568   21.008   11.050   23.290   16.746   19.249   14.705   4.4774   1.5427   4.1460   1.4447 0.3313603 2.113578 
1 1 1  -39    4   15 o   2.4055   0.7831 -22.0440   9.4366   6.3238   14.580 -42.4937   12.379   3.2666   1.3564   1.5443   0.7831 1.722284 1.566263 
1 1 1  -39    4   16 o   6.7946   0.9048   52.183   11.983   63.132   17.740   42.995   16.251   7.5535   1.1743   6.0357   1.3767 1.517788 1.809521 
1 1 1  -39    4   17 o   3.7183   0.9435   11.298   10.520  -6.5023   15.559   26.289   14.278   2.7406   1.2559   4.6960   1.4084 -1.955438 1.887020 
1 1 1  -39    4   18 o   3.8179   1.0029   15.035   10.299   19.464   14.949   11.033   14.209   4.1284   1.4554   3.5074   1.3803 0.6209149 2.005893 
1 1 1  -39    4   19 o   7.7601   0.8340   68.573   12.145   47.904   16.806   91.164   17.570   6.3349   1.3666   9.1854   0.9564 -2.850509 1.668008 
1 1 1  -39    4   20 o   4.5565   1.0304   25.035   11.245   34.876   15.638   14.500   16.180   5.3239   1.4358   3.7890   1.4783 1.534827 2.060798 
1 1 1  -39    5    1 o   3.1778   0.9566   3.5358   10.746   6.8414   14.782  -0.1690   15.649   3.3235   1.3717   3.0320   1.3337 0.2914596 1.913169 
1 1 1  -39    5    2 o   4.2799   1.0350   19.429   11.436   30.641   16.057   7.8904   16.290   5.0706   1.4869   3.4892   1.4401 1.581453 2.069922 
1 1 1  -39    5    3 o   4.2685   0.9966   16.161   11.555   36.955   16.933  -1.9627   15.808   5.5640   1.4913   2.9731   1.3224 2.590834 1.993205 
1 1 1  -39    5    4 o   3.7638   0.9771   10.425   11.244  -7.8657   16.569   26.038   15.308   2.8111   1.2910   4.7166   1.4670 -1.905498 1.954195 
1 1 1  -39    5    5 o   3.3342   0.9649   4.2072   11.078  -8.6245   16.152   15.605   15.223   2.7460   1.2661   3.9224   1.4564 -1.176429 1.929799 
1 1 1  -39    5    6 o   2.9567   0.9158  -1.9780   10.746 -11.2505   15.642   6.3096   14.788   2.6061   1.2167   3.3073   1.3691 -0.7011819 1.831606 
1 1 1  -39    5    7 o   6.7374   0.8804   51.035   11.535   43.686   16.382   58.262   16.245   6.1381   1.3692   7.3366   1.1071 -1.198458 1.760817 
1 1 1  -39    5    8 o   4.2821   1.0193   20.012   10.788   28.356   15.196   11.534   15.317   4.9100   1.4484   3.6543   1.4347 1.255675 2.038664 
1 1 1  -39    5    9 o   3.9216   0.9422   12.223   10.635   30.943   15.031  -6.5449   15.050   5.1276   1.4181   2.7156   1.2410 2.412003 1.884367 
1 1 1  -39    5   10 o   3.8839   1.0030   14.751   10.587   22.496   14.839   6.7216   15.109   4.4219   1.4518   3.3459   1.3844 1.076039 2.006012 
1 1 1  -39    5   11 o   2.4406   0.8007 -11.0459   9.5521 -19.3521   13.224  -1.9822   13.813   2.0969   1.0164   2.7844   1.2375 -0.6875105 1.601379 
1 1 1  -39    5   12 o   4.6729   1.0563   25.470   11.233   30.834   16.417   20.749   15.402   5.0662   1.5081   4.2796   1.4792 0.7865610 2.112508 
1 1 1  -39    5   13 o   4.8114   1.0029   25.507   11.234   42.900   16.726   11.212   15.164   6.0205   1.4133   3.6022   1.4233 2.418334 2.005786 
1 1 1  -39    5   14 o   4.6093   1.0492   24.789   11.014   29.831   16.373   20.622   14.886   4.9703   1.5122   4.2484   1.4550 0.7218919 2.098468 
1 1 1  -39    5   15 o   4.6739   0.9998   23.583   11.273   41.902   16.705   8.2673   15.274   5.9262   1.4266   3.4216   1.4012 2.504586 1.999644 
1 1 1  -39    5   16 o   7.8423   0.7980   67.292   12.463   76.399   18.311   59.433   17.011   8.3543   1.0959   7.3303   1.1603 1.023997 1.596042 
1 1 1  -39    5   17 o   9.0016   0.7766   90.710   12.779  127.503   18.529   57.334   17.648   10.977   0.8440   7.0267   1.3038 3.949807 1.553123 
1 1 1  -39    5   18 o   5.9105   0.9822   41.720   11.472   50.077   16.785   34.393   15.717   6.5146   1.3332   5.3063   1.4429 1.208304 1.964487 
1 1 1  -39    5   19 o   6.7272   0.8791   52.016   11.451   65.672   16.719   39.950   15.716   7.7054   1.0849   5.7490   1.3835 1.956390 1.758173 
1 1 1  -39    5   20 o   4.6287   1.0223   25.485   11.079   14.941   15.358   36.927   15.998   3.7841   1.4499   5.4733   1.4415 -1.689204 2.044499 
1 1 1  -39    6    1 o   8.1159   0.8073   72.207   13.103   70.991   18.451   73.445   18.611   8.0437   1.1469   8.1881   1.1365 -0.1444187 1.614620 
1 1 1  -39    6    2 o   2.9366   0.9217  -1.5970   10.822   0.1983   15.243  -3.4218   15.368   3.0114   1.3206   2.8618   1.2861 0.1495674 1.843393 
1 1 1  -39    6    3 o   3.5417   0.9969   6.6899   11.366   20.273   16.640  -5.1893   15.562   4.2732   1.5324   2.8102   1.2755 1.463010 1.993793 
1 1 1  -39    6    4 o   3.6009   0.9725   5.9557   11.061   25.003   16.488  -9.6284   14.914   4.6195   1.5310   2.5824   1.1997 2.037154 1.945062 
1 1 1  -39    6    5 o   6.1986   1.0162   45.196   12.395   52.517   17.972   38.554   17.118   6.7204   1.3832   5.6768   1.4892 1.043607 2.032481 
1 1 1  -39    6    6 o   5.7482   1.0520   39.554   12.196   37.809   17.630   41.156   16.889   5.6005   1.5304   5.8958   1.4438 -0.2952962 2.103965 
1 1 1  -39    6    7 o   6.3812   0.9445   46.912   11.682   55.904   16.954   38.782   16.120   7.0259   1.2524   5.7364   1.4141 1.289525 1.888966 
1 1 1  -39    6    8 o   2.9589   0.9137   0.3528   10.238   1.8345   14.400  -1.1620   14.560   3.0246   1.3053   2.8932   1.2789 0.1314054 1.827391 
1 1 1  -39    6    9 o   3.3495   0.9652   7.6477   10.220   9.5277   14.156   5.6012   14.770   3.4459   1.3709   3.2531   1.3592 0.1928113 1.930470 
1 1 1  -39    6   10 o   5.2110   1.0184   32.340   11.081   37.601   15.640   27.038   15.702   5.6487   1.3931   4.7732   1.4859 0.8754492 2.036829 
1 1 1  -39    6   11 o   3.3111   0.8539   3.4193   9.6299   22.860   12.877 -21.2498   14.506   4.4383   1.3390   2.1839   1.0600 2.254428 1.707738 
1 1 1  -39    6   12 o   3.9983   1.0270   16.153   10.931   24.351   15.930   8.8593   15.026   4.5490   1.5047   3.4477   1.3981 1.101240 2.054044 
1 1 1  -39    6   13 o   4.3066   0.9826   17.896   10.636   36.413   16.366   4.3567   13.994   5.5017   1.4623   3.1115   1.3129 2.390283 1.965159 
1 1 1  -39    6   14 o   3.4595   0.9831   9.5214   10.384   7.6086   15.859   10.957   13.738   3.4215   1.4172   3.4974   1.3628 -0.7590342E-01 1.966144 
1 1 1  -39    6   15 o   3.2570   0.9366   3.4436   10.151   17.176   15.479  -6.9183   13.446   3.9943   1.4713   2.5198   1.1594 1.474415 1.873244 
1 1 1  -39    6   16 f   5.6076   0.8803   35.011   11.062   65.104   16.429   10.054   14.962   7.7213   1.0639   3.4939   1.4028 4.227404 1.760549 
1 1 1  -39    6   17 o   2.7453   0.9005  -7.7867   10.652  -3.5510   19.601  -9.5618   12.689   3.1630   1.4341   2.3275   1.0896 0.8355362 1.801048 
1 1 1  -39    6   18 o   5.7194   1.0762   39.552   12.020   45.526   20.808   36.560   14.725   5.9164   1.6800   5.5223   1.3456 0.3941598 2.152452 
1 1 1  -39    6   19 o   5.0928   1.0802   33.391   11.928   27.382   20.127   36.644   14.809   4.6722   1.6843   5.5135   1.3530 -0.8413224 2.160443 
1 1 1  -39    7    1 o   6.7794   0.9563   53.671   12.659   62.381   17.564   44.257   18.261   7.5182   1.1681   6.0407   1.5143 1.477483 1.912525 
1 1 1  -39    7    2 o   6.8020   0.9484   56.747   12.791   25.613   18.353   86.160   17.838   4.6498   1.6143   8.9543   0.9960 -4.304577 1.896860 
1 1 1  -39    7    3 o   3.7333   1.0307   12.652   11.077   15.005   16.642   10.780   14.841   3.9103   1.5065   3.5562   1.4071 0.3541563 2.061486 
1 1 1  -39    7    4 f   7.5111   0.9185   64.741   13.001   92.207   18.963   40.385   17.858   9.2506   1.0250   5.7716   1.5244 3.479053 1.836914 
1 1 1  -39    7    5 o   4.1567   1.0526   18.530   11.156   23.922   16.571   14.060   15.088   4.5263   1.5352   3.7871   1.4404 0.7392275 2.105135 
1 1 1  -39    7    6 o   3.6388   1.0182   10.921   11.222   5.0930   16.334   16.131   15.443   3.3338   1.4132   3.9437   1.4663 -0.6098042 2.036474 
1 1 1  -39    7    7 o   4.0479   0.9202   11.877   10.940   36.534   15.586 -12.0729   15.361   5.5570   1.4023   2.5388   1.1918 3.018165 1.840376 
1 1 1  -39    7    8 o   9.4936   0.6836   96.517   12.948   90.741   18.514  102.045   18.115   9.1888   1.0074   9.7983   0.9244 -0.6095409 1.367283 
1 1 1  -39    7    9 o   6.0433   0.9697   43.211   11.529   51.217   16.156   34.904   16.457   6.7018   1.2514   5.3847   1.4816 1.317019 1.939327 
1 1 1  -39    7   10 o   3.1660   0.9427   4.5770   10.222   7.1590   14.306   1.8839   14.611   3.2985   1.3540   3.0336   1.3120 0.2648265 1.885414 
1 1 1  -39    7   11 o   5.9334   0.9322   41.031   11.443   22.355   15.919   60.994   16.459   4.3923   1.5046   7.4745   1.1010 -3.082251 1.864424 
1 1 1  -39    7   12 o   5.4052   0.9959   33.661   11.158   48.194   16.964   22.581   14.813   6.4120   1.3648   4.3985   1.4508 2.013535 1.991829 
1 1 1  -39    7   13 o   5.8917   1.0865   40.631   12.560   50.919   21.003   34.904   15.670   6.3880   1.6366   5.3953   1.4294 0.9926581 2.172912 
1 1 1  -39    7   14 o   5.0886   1.1118   29.913   12.126   41.265   20.332   23.646   15.107   5.7056   1.6731   4.4716   1.4647 1.234040 2.223655 
1 1 1  -39    7   15 o   5.8635   1.1882   46.153   14.013   34.857   29.987   49.309   15.850   5.1905   2.0160   6.5364   1.2581 -1.345917 2.376319 
1 1 1  -39    7   16 o   4.2588   1.2289   13.956   13.190   32.836   31.305   9.8810   14.544   5.0716   2.0316   3.4460   1.3832 1.625566 2.457750 
1 1 1  -39    7   17 o   5.9786   1.2728   41.860   13.954   61.626   31.752   37.129   15.534   6.4278   2.1243   5.5294   1.4026 0.8984575 2.545539 
1 1 1  -39    7   18 o   5.8369   1.2719   40.615   13.909   58.231   31.507   36.350   15.501   6.2206   2.1168   5.4532   1.4106 0.7674332 2.543794 
1 1 1  -39    8    1 f   3.2888   0.9561   4.2090   10.721   15.637   15.503  -6.2635   14.841   3.8918   1.4648   2.6857   1.2292 1.206152 1.912221 
1 1 1  -39    8    2 o   7.1904   0.9360   59.228   12.990   77.183   19.026   43.551   17.778   8.3787   1.1354   6.0022   1.4883 2.376568 1.871945 
1 1 1  -39    8    3 o   6.8227   0.9641   55.063   12.826   39.189   18.356   70.208   17.929   5.6418   1.5695   8.0037   1.1201 -2.361870 1.928210 
1 1 1  -39    8    4 o   5.2422   1.0567   33.478   11.664   30.156   17.406   36.185   15.714   4.9764   1.5670   5.5079   1.4180 -0.5314541 2.113306 
1 1 1  -39    8    5 o   3.5429   1.0146   9.6746   11.172   11.079   16.164   8.3898   15.459   3.6419   1.4595   3.4439   1.4099 0.1980009 2.029279 
1 1 1  -39    8    6 o   6.1310   0.9623   45.070   11.850   31.047   17.478   57.001   16.122   5.0454   1.5672   7.2165   1.1170 -2.171055 1.924553 
1 1 1  -39    8    7 o   4.5821   0.9844   23.355   10.870   8.9821   15.197   38.413   15.555   3.4618   1.4053   5.7023   1.3790 -2.240551 1.968883 
1 1 1  -39    8    8 o   5.3839   1.0903   34.995   12.215   38.650   18.934   32.389   15.986   5.5837   1.6081   5.1841   1.4727 0.3996124 2.180588 
1 1 1  -39    8    9 o   5.4868   1.0239   38.089   11.930   23.703   18.949   47.537   15.355   4.5214   1.6336   6.4522   1.2349 -1.930802 2.047812 
1 1 1  -39    8   10 o   4.4327   1.0503   19.798   11.593   36.925   18.154   8.0019   15.065   5.4725   1.5742   3.3928   1.3908 2.079690 2.100542 
1 1 1  -39    8   11 o   5.7423   1.1223   43.724   13.506   28.973   24.887   49.882   16.079   4.8976   1.8530   6.5870   1.2665 -1.689415 2.244510 
1 1 1  -39    8   12 o   9.0142   0.9881   82.477   15.558  120.002   32.735   71.528   17.683   9.9437   1.6460   8.0848   1.0936 1.858888 1.976197 
1 1 1  -39    8   13 f   6.7962   1.2479   53.775   14.276   71.274   33.354   49.850   15.797   7.0058   2.1632   6.5865   1.2448 0.4192853 2.495744 
1 1 1  -39    8   14 o   4.8697   1.1648   1.8925   12.981   76.276   31.175 -13.7081   14.277   7.3801   2.0427   2.3593   1.1200 5.020799 2.329592 
1 1 1  -39    8   15 o   5.9958   1.1149   51.451   14.164   23.261   30.186   59.411   16.040   4.6533   1.9436   7.3383   1.0929 -2.684963 2.229760 
1 1 1  -39    8   16 o   3.5011   1.0988   0.1012   12.359   18.257   27.540  -4.4774   13.830   4.3651   1.8418   2.6370   1.1990 1.728150 2.197690 
1 1 1  -39    8   17 o   6.8345   1.2216   55.473   14.048   73.159   32.215   51.321   15.610   7.0099   2.1185   6.6590   1.2169 0.3509250 2.443156 
1 1 1  -39    9    1 o   8.9749   0.7617   88.656   13.450   71.222   18.886  106.598   19.159   7.9954   1.1810   9.9544   0.9623 -1.958962 1.523470 
1 1 1  -39    9    2 o   5.7596   0.9795   40.919   12.054   22.542   18.004   55.850   16.227   4.4087   1.5924   7.1106   1.1411 -2.701860 1.959025 
1 1 1  -39    9    3 o   4.1138   1.0818   13.233   12.647   33.541   20.068  -0.1457   16.288   5.1640   1.6880   3.0636   1.3535 2.100374 2.163606 
1 1 1  -39    9    4 o   5.8560   1.1008   43.732   13.237   34.446   21.545   49.362   16.778   5.2108   1.7506   6.5012   1.3350 -1.290390 2.201575 
1 1 1  -39    9    5 o   3.2838   0.9933   4.3190   11.617  -3.6863   19.499   8.7244   14.465   3.1749   1.4357   3.3928   1.3732 -0.2178729 1.986687 
1 1 1  -39    9    6 o   4.2358   1.1195  -1.3379   13.124   51.126   26.712 -18.0305   15.067   6.1505   1.9417   2.3211   1.1150 3.829369 2.239089 
1 1 1  -39    9    7 o   3.8276   1.0929   8.4273   12.062   25.601   22.456   1.4632   14.300   4.6774   1.7625   2.9777   1.2929 1.699746 2.185835 
1 1 1  -39    9    8 o   7.2955   1.0791   60.434   14.306   76.469   26.056   53.514   17.117   7.7943   1.7178   6.7968   1.3066 0.9974527 2.158253 
1 1 1  -39    9    9 o   3.9012   1.0974   14.348   12.520   7.9520   22.810   17.106   14.978   3.8293   1.6477   3.9732   1.4498 -0.1439979 2.194738 
1 1 1  -39    9   10 o   8.8389   0.8767   77.503   14.433  120.043   27.201   60.831   17.028   10.259   1.3257   7.4185   1.1477 2.840755 1.753457 
1 1 1  -39    9   11 o   4.1755   1.1665   16.888   12.831   20.413   26.514   15.810   14.662   4.4893   1.8432   3.8618   1.4302 0.6275094 2.332946 
1 1 1  -39    9   12 o   6.1080   1.2418   49.296   14.463   44.677   33.277   50.371   16.059   5.6175   2.1386   6.5985   1.2629 -0.9809914 2.483616 
1 1 1  -39    9   13 o   2.4274   0.8260 -15.3892   10.476 -18.3899   19.727 -14.2106   12.364   2.7228   1.2993   2.1320   1.0204 0.5907922 1.652068 
1 1 1  -39    9   14 o   5.8514   1.0323   36.615   12.668   71.350   21.339   17.712   15.742   7.7047   1.4377   3.9982   1.4817 3.706538 2.064512 
1 1 1  -39    9   15 o   3.8695   1.0812   13.873   11.864   20.606   20.249   10.354   14.640   4.2757   1.6577   3.4632   1.3886 0.8125031 2.162470 
1 1 1  -39    9   16 o   10.651   0.7010  124.403   14.590  119.580   22.851  127.724   18.958   10.372   1.1015   10.930   0.8672 -0.5578794 1.401970 
1 1 1  -39   10    1 o   3.4879   1.0065   6.1168   12.800 -22.8280   22.636   19.723   15.519   2.8376   1.3641   4.1382   1.4803 -1.300562 2.012976 
1 1 1  -39   10    2 o   7.9333   1.1792   82.303   15.974   71.614   32.186   85.797   18.400   7.0058   2.1176   8.8608   1.0383 -1.855036 2.358463 
1 1 1  -39   10    3 o   3.7663   1.1311  -5.7858   13.267   36.086   28.076 -17.8239   15.054   5.2173   1.9696   2.3154   1.1129 2.901913 2.262239 
1 1 1  -39   10    4 o   5.9236   1.2694   41.296   14.563   59.572   29.752   35.538   16.701   6.4718   2.0499   5.3754   1.4977 1.096419 2.538727 
1 1 1  -39   10    5 o   3.6883   1.0929   10.248   12.730  -5.5018   27.962   14.366   14.297   3.6365   1.6727   3.7400   1.4069 -0.1035116 2.185730 
1 1 1  -39   10    6 o   6.8183   1.1664   56.382   14.510   64.128   27.674   53.445   17.041   6.8625   1.9336   6.7742   1.3051 0.8828449E-01 2.332796 
1 1 1  -39   10    7 o   4.8632   1.1554   22.971   13.038   49.534   23.675   11.409   15.620   6.1192   1.8086   3.6071   1.4384 2.512068 2.310889 
1 1 1  -39   10    8 o   4.0785   1.1057   17.666   12.350   15.352   21.229   18.850   15.184   4.0692   1.6575   4.0878   1.4641 -0.1866436E-01 2.211489 
1 1 1  -39   10    9 o   2.7050   0.8706  -5.7617   10.577 -17.5021   17.391   1.1309   13.325   2.5483   1.2171   2.8617   1.2453 -0.3134122 1.741286 
1 1 1  -39   10   10 o   4.5007   1.0539   21.051   11.818   39.573   18.412   8.0730   15.412   5.6112   1.5758   3.3901   1.4000 2.221108 2.107885 
1 1 1  -39   10   11 o   4.4319   1.1128   23.582   12.298   20.865   20.153   25.193   15.523   4.3080   1.6584   4.5558   1.4843 -0.2478733 2.225634 
1 1 1  -39   10   12 o   3.9603   1.0926   15.441   11.891   20.429   20.753   13.003   14.508   4.2872   1.6738   3.6334   1.4047 0.6538272 2.185137 
1 1 1  -39   10   13 o   4.3329   1.1199   21.197   12.193   27.362   20.605   17.875   15.124   4.6800   1.7015   3.9857   1.4564 0.6943550 2.239756 
1 1 1  -39   10   14 o   5.6225   1.0536   33.939   12.229   63.856   21.233   19.088   14.959   7.1793   1.5258   4.0656   1.4535 3.113692 2.107260 
1 1 1  -39   11    1 o   3.1731   1.0052   0.3371   11.890   0.6347   22.861   0.2267   13.922   3.4948   1.5698   2.8513   1.2559 0.6434751 2.010359 
1 1 1  -39   11    2 o   4.3931   1.2180   14.111   13.714   44.017   28.695   5.2576   15.613   5.5520   2.0096   3.2341   1.3767 2.317875 2.435911 
1 1 1  -39   11    3 o   3.6214   1.1156  -2.0597   13.033   27.405   27.305 -10.7536   14.832   4.7443   1.8985   2.4985   1.1723 2.245733 2.231259 
1 1 1  -39   11    4 o   4.6056   0.9907   25.508   12.567  -4.7004   20.562   43.520   15.877   3.1763   1.4511   6.0350   1.3493 -2.858674 1.981498 
1 1 1  -39   11    5 o   4.0053   1.0570   17.613   11.967   5.7031   20.058   24.195   14.912   3.5390   1.5339   4.4716   1.4547 -0.9325974 2.114036 
1 1 1  -39   11    6 o   3.4870   1.0200   7.8897   11.497   14.884   18.022   3.0893   14.930   3.8929   1.5474   3.0812   1.3294 0.8116839 2.040033 
1 1 1  -39   11    7 o   8.6906   0.7880   82.245   13.539  101.502   20.693   67.832   17.902   9.5903   1.0789   7.7910   1.1489 1.799277 1.576047 
1 1 1  -39   11    8 o   6.2479   1.0437   46.493   12.859   62.243   19.970   35.336   16.807   7.1743   1.4418   5.3215   1.5095 1.852823 2.087404 
1 1 1  -39   11    9 o   10.909   0.6863  127.943   14.893  147.518   22.175  111.856   20.102   11.681   0.9492   10.137   0.9915 1.544123 1.372593 
1 1 1  -39   11   10 o   4.6833   0.9981   27.490   11.530   8.7891   18.232   39.953   14.884   3.5716   1.5023   5.7950   1.3144 -2.223304 1.996163 
1 1 1  -39   11   11 o   5.8667   1.0339   37.976   12.603   69.435   20.916   20.045   15.791   7.5845   1.4313   4.1489   1.4923 3.435585 2.067755 
1 1 1  -39   11   12 o   4.8320   0.9864   19.393   12.209   57.914   20.037  -3.3549   15.398   6.8436   1.5049   2.8203   1.2755 4.023218 1.972746 
1 1 1  -39   12    5 o   3.3039   0.9948  -2.9841   11.440   21.690   20.334 -14.4116   13.838   4.3296   1.6660   2.2782   1.0874 2.051414 1.989505 
1 1 1  -39   12    6 o   4.0831   1.0798   18.301   11.849   23.550   17.938   14.238   15.782   4.4119   1.5901   3.7544   1.4613 0.6575067 2.159572 
1 1 1  -39   12    7 o   3.2608   0.9741   5.8056   11.058   0.0591   17.074   9.9572   14.513   3.0948   1.3756   3.4268   1.3795 -0.3320026 1.948154 
1 1 1  -39   12    8 o   4.3293   1.0496   22.883   11.285   15.228   18.263   27.611   14.353   3.9062   1.5561   4.7525   1.4091 -0.8462846 2.099259 
1 1 1  -38    0    1 o   3.6755   1.4478   18.136   16.569   34.344   25.296   5.9569   21.927   4.5179   2.2725   2.8330   1.7945 -0.000000 0.000000 
1 1 1  -38    0    2 o   5.9416   1.3761   46.858   17.598   83.708   26.887   19.238   23.277   8.3363   1.8442   3.5469   2.0430 -0.000000 0.000000 
1 1 1  -38    0    3 f   5.0879   1.4575   39.745   16.792   20.745   24.513   56.545   23.050   3.6600   2.1016   6.5158   2.0199 -0.000000 0.000000 
1 1 1  -38    0    4 o   3.4957   1.4302   18.318   16.214   16.915   24.657   19.387   21.521   3.4606   2.0524   3.5308   1.9926 -0.000000 0.000000 
1 1 1  -38    0    5 o   5.0133   1.3515   37.727   16.913   7.7722   25.614   60.883   22.520   3.0805   1.9464   6.9462   1.8756 -0.000000 0.000000 
1 1 1  -38    0    6 o   2.9679   1.3075   8.4286   15.745   5.3019   24.012   10.787   20.854   2.9128   1.8583   3.0231   1.8398 -0.000000 0.000000 
1 1 1  -38    0    7 o   12.086   0.8981  156.112   20.932  159.891   31.856  153.240   27.768   12.166   1.3519   12.007   1.1827 -0.000000 0.000000 
1 1 1  -38    0    8 o   3.5607   1.4131   17.259   15.743   30.361   23.823   7.1035   20.975   4.2743   2.1928   2.8471   1.7831 -0.000000 0.000000 
1 1 1  -38    0    9 o   2.8524   1.2423   1.7952   14.259   21.624   22.725 -11.0819   18.313   3.6847   2.0602   2.0202   1.3887 -0.000000 0.000000 
1 1 1  -38    0   10 o   5.0981   1.5595   39.826   16.407   48.670   25.158   33.281   21.644   5.6568   2.2802   4.5395   2.1280 -0.000000 0.000000 
1 1 1  -38    0   11 o   5.6732   1.3345   43.222   15.303   69.765   23.324   23.158   20.279   7.5823   1.7691   3.7641   1.9984 -0.000000 0.000000 
1 1 1  -38    0   12 o   12.931   0.8850  180.607   21.955  165.763   33.093  192.277   29.343   12.348   1.3848   13.515   1.1024 -0.000000 0.000000 
1 1 1  -38    0   13 o   13.107   0.8937  180.375   21.807  252.450   33.258  126.015   28.883   15.528   1.0830   10.685   1.4219 -0.000000 0.000000 
1 1 1  -38    0   14 o   16.268   0.7909  275.767   25.297  294.177   38.371  261.612   33.644   16.722   1.1602   15.813   1.0752 -0.000000 0.000000 
1 1 1  -38    0   15 o   5.1646   1.5151   40.819   15.516   42.855   23.291   39.195   20.804   5.2495   2.2056   5.0798   2.0780 -0.000000 0.000000 
1 1 1  -38    0   16 o   5.5218   1.2282   46.462   16.068   10.609   24.959   71.836   20.998   3.1459   1.9590   7.8977   1.4821 -0.000000 0.000000 
1 1 1  -38    0   17 o   8.7169   1.2273   88.064   17.757  138.921   27.692   52.549   23.141   11.331   1.2620   6.1029   2.1053 -0.000000 0.000000 
1 1 1  -38    0   18 o   3.9791   1.5159   23.583   15.677   37.860   28.336   17.285   18.820   4.6463   2.3897   3.3119   1.8656 -0.000000 0.000000 
1 1 1  -38    0   19 o   3.0116   1.2859  -5.8069   13.609   34.141   26.591 -19.9841   15.841   4.4140   2.3032   1.6092   1.1441 -0.000000 0.000000 
1 1 1  -38    0   20 o   2.3232   1.0931  -3.3770   13.887 -23.0037   25.807   4.6231   16.476   2.1800   1.5321   2.4664   1.5595 -0.000000 0.000000 
1 1 1  -38    0   21 o   3.9002   1.4133   26.398   15.086   13.697   26.922   32.212   18.214   3.2863   2.0412   4.5141   1.9553 -0.000000 0.000000 
1 1 1  -38    0   22 o   6.4612   1.4839   50.675   16.841   92.458   31.186   33.476   20.009   8.4053   2.1459   4.5172   2.0499 -0.000000 0.000000 
1 1 1  -38    0   23 o   1.8445   0.9525 -28.7698   13.201 -17.1641   27.361 -32.2912   15.071   2.3601   1.6405   1.3290   0.9684 -0.000000 0.000000 
1 1 1  -38    0   24 o   3.7488   1.4528   24.487   15.127   21.851   28.987   25.474   17.733   3.6288   2.1890   3.8689   1.9106 -0.000000 0.000000 
1 1 1  -38    0   25 o   3.1186   1.2044   12.821   14.223 -29.5437   28.159   27.332   16.480   2.1547   1.5307   4.0825   1.8600 -0.000000 0.000000 
1 1 1  -38    1    1 o   6.2229   1.0231   44.719   12.541   38.612   17.813   50.720   17.659   5.7523   1.5240   6.6935   1.3654 -0.9411654 2.046182 
1 1 1  -38    1    2 o   9.0603   0.7549   87.968   13.501  100.759   18.788   74.312   19.413   9.7989   0.9587   8.3217   1.1664 1.477165 1.509810 
1 1 1  -38    1    3 o   13.568   0.6090  191.282   16.525  192.043   23.379  190.522   23.361   13.596   0.8598   13.540   0.8626 0.5562687E-01 1.217936 
1 1 1  -38    1    4 o   3.7353   1.0359   11.061   11.363   14.298   15.951   7.7254   16.193   3.9299   1.4843   3.5408   1.4455 0.3891785 2.071887 
1 1 1  -38    1    5 o   11.566   0.6369  139.286   14.731  143.088   21.096  135.669   20.578   11.721   0.9000   11.412   0.9016 0.3087254 1.273882 
1 1 1  -38    1    6 o   4.5559   1.0307   22.802   11.133   13.343   16.244   31.180   15.288   3.8856   1.4906   5.2263   1.4239 -1.340681 2.061363 
1 1 1  -38    1    7 o   4.8455   1.0447   26.630   11.031   26.515   15.125   26.761   16.124   4.8355   1.4494   4.8556   1.5048 -0.2012873E-01 2.089316 
1 1 1  -38    1    8 o   5.1159   1.0522   30.024   11.413   29.230   16.077   30.830   16.203   5.0515   1.4897   5.1803   1.4864 -0.1288462 2.104389 
1 1 1  -38    1    9 o   7.8622   0.8052   67.377   12.067   52.284   17.028   82.606   17.104   6.8499   1.2902   8.8746   0.9637 -2.024651 1.610393 
1 1 1  -38    1   10 o   8.7399   0.7214   80.824   12.577   75.865   17.993   85.561   17.587   8.4570   1.0638   9.0227   0.9746 -0.5657606 1.442756 
1 1 1  -38    1   11 o   2.7865   0.8709  -3.1279   9.7126   2.6845   13.850  -8.7530   13.625   3.0630   1.3000   2.5100   1.1593 0.5529797 1.741782 
1 1 1  -38    1   12 o   3.2027   0.9270   2.0467   10.322 -10.5912   14.679   14.408   14.518   2.5532   1.1875   3.8521   1.4238 -1.298869 1.854042 
1 1 1  -38    1   13 o   2.7933   0.8572  -6.0652   9.6329   9.1751   14.258 -18.8619   13.065   3.4772   1.3782   2.1094   1.0195 1.367848 1.714301 
1 1 1  -38    1   14 o   3.8329   0.9592   11.549   10.497   26.632   14.868  -3.4443   14.824   4.8181   1.4354   2.8476   1.2726 1.970525 1.918322 
1 1 1  -38    1   15 o   2.4976   0.8107  -7.3151   9.2263  -5.7752   12.665  -9.0566   13.468   2.5199   1.1464   2.4753   1.1465 0.4459119E-01 1.621334 
1 1 1  -38    1   16 o   8.2215   0.7357   72.644   11.934   83.375   16.609   61.190   17.160   8.9045   0.9326   7.5386   1.1381 1.365962 1.471411 
1 1 1  -38    1   17 o   2.8229   0.8794  -2.2641   9.8064  -7.5319   13.767   3.1615   13.972   2.5620   1.1767   3.0838   1.3071 -0.5218182 1.758723 
1 1 1  -38    1   18 o   3.6070   0.9888   11.344   10.197   9.8623   14.979   12.624   13.921   3.5455   1.4102   3.6686   1.3864 -0.1230965 1.977612 
1 1 1  -38    1   19 o   4.9622   1.0273   28.929   11.007   23.198   15.646   34.545   15.488   4.4970   1.4914   5.4273   1.4130 -0.9303017 2.054518 
1 1 1  -38    1   20 o   2.7321   0.8602  -4.5562   9.7663   4.2041   14.189 -12.4436   13.463   3.1317   1.3217   2.3324   1.1014 0.7992470 1.720440 
1 1 1  -38    1   21 o   4.3365   1.0375   21.523   10.744   24.805   15.482   18.475   14.923   4.5835   1.4816   4.0894   1.4528 0.4941192 2.075030 
1 1 1  -38    1   22 o   6.0551   0.9070   42.669   11.390   68.886   16.537   19.008   15.710   7.9745   1.0369   4.1356   1.4884 3.838890 1.813913 
1 1 1  -38    1   23 o   4.7152   0.9659   25.073   11.029   7.4175   15.499   43.189   15.699   3.3717   1.3991   6.0586   1.3319 -2.686878 1.931727 
1 1 1  -38    1   24 o   3.2510   0.9312   4.4172   10.285  -7.9438   14.394   17.314   14.703   2.5581   1.1850   3.9440   1.4368 -1.385885 1.862412 
1 1 1  -38    1   25 o   4.9205   0.9621   29.521   10.812   44.152   14.985   13.632   15.615   6.1315   1.2640   3.7096   1.4509 2.421889 1.924233 
1 1 1  -38    2    1 o   6.3264   0.9943   45.765   12.244   45.795   16.904   45.733   17.760   6.3463   1.3718   6.3064   1.4397 0.3997803E-01 1.988650 
1 1 1  -38    2    2 o   6.6225   0.9626   49.475   12.537   60.316   17.727   38.625   17.734   7.4865   1.1839   5.7586   1.5182 1.727911 1.925265 
1 1 1  -38    2    3 o   10.268   0.6895  110.715   14.138  102.666   19.730  119.209   20.269   9.8725   0.9993   10.664   0.9503 -0.7915306 1.378994 
1 1 1  -38    2    4 o   12.388   0.6282  159.885   15.558  164.619   21.955  155.109   22.050   12.581   0.8725   12.195   0.9041 0.3860779 1.256457 
1 1 1  -38    2    5 o   13.317   0.6073  184.365   16.139  170.376   22.781  198.463   22.869   12.791   0.8905   13.844   0.8260 -1.052572 1.214563 
1 1 1  -38    2    6 o   5.7314   0.9578   36.843   11.722   18.837   16.432   55.500   16.727   4.2610   1.5234   7.2018   1.1613 -2.940743 1.915534 
1 1 1  -38    2    7 f   6.7687   0.9160   50.869   12.087   58.251   16.976   43.278   17.214   7.3822   1.1498   6.1552   1.4262 1.226922 1.831998 
1 1 1  -38    2    8 o   4.1881   1.0353   18.164   10.761   22.418   15.592   14.296   14.869   4.5024   1.4887   3.8737   1.4391 0.6286838 2.070559 
1 1 1  -38    2    9 o   3.6026   1.0073   9.9894   10.749   10.468   15.142   9.5031   15.261   3.6290   1.4260   3.5763   1.4232 0.5266047E-01 2.014641 
1 1 1  -38    2   10 o   4.0369   1.0284   16.512   10.622   14.806   14.800   18.324   15.254   3.8996   1.4383   4.1743   1.4704 -0.2746718 2.056885 
1 1 1  -38    2   11 o   5.0194   0.9387   27.432   11.166   6.0595   15.776   48.886   15.806   3.4053   1.4122   6.6334   1.2369 -3.228061 1.877322 
1 1 1  -38    2   12 o   6.3130   0.9127   46.398   11.460   24.042   16.409   67.689   16.013   4.6209   1.5271   8.0051   1.0002 -3.384285 1.825483 
1 1 1  -38    2   13 o   4.6466   1.0141   23.886   10.523   17.543   14.225   31.551   15.640   4.0714   1.4208   5.2218   1.4473 -1.150400 2.028185 
1 1 1  -38    2   14 o   8.6116   0.7308   79.096   12.461   91.377   17.648   66.885   17.598   9.3218   0.9466   7.9013   1.1136 1.420515 1.461563 
1 1 1  -38    2   15 o   7.6809   0.7773   63.249   11.909   68.004   16.813   58.461   16.870   7.9924   1.0518   7.3693   1.1446 0.6230688 1.554504 
1 1 1  -38    2   16 o   11.508   0.6017  138.205   13.840  133.308   19.625  143.049   19.521   11.295   0.8688   11.721   0.8328 -0.4258728 1.203424 
1 1 1  -38    2   17 o   3.3830   0.9637   8.0044   10.033   6.3979   14.763   9.3830   13.676   3.3287   1.3720   3.4373   1.3537 -0.1086588 1.927445 
1 1 1  -38    2   18 o   5.5953   0.9303   36.507   10.441   25.799   15.003   46.564   14.539   4.7176   1.4498   6.4729   1.1660 -1.755270 1.860506 
1 1 1  -38    2   19 o   5.0680   1.0234   30.082   10.916   34.397   15.937   26.268   14.983   5.3963   1.4470   4.7398   1.4475 0.6564603 2.046748 
1 1 1  -38    2   20 f   6.9143   0.9104   56.255   12.088   86.146   17.341   28.002   16.859   8.9862   0.9649   4.8424   1.5441 4.143794 1.820740 
1 1 1  -38    2   21 o   11.819   0.6081  147.713   14.343  142.613   20.721  152.404   19.873   11.599   0.8932   12.040   0.8253 -0.4416161 1.216121 
1 1 1  -38    2   22 o   4.5658   1.0424   24.745   10.882   22.358   15.508   27.061   15.274   4.3788   1.4851   4.7528   1.4632 -0.3740392 2.084867 
1 1 1  -38    2   23 o   4.1309   0.9650   17.399   10.411   3.4450   14.481   32.327   14.978   3.0823   1.3192   5.1796   1.4086 -2.097331 1.929918 
1 1 1  -38    2   24 o   3.4528   0.9686   9.3310   10.393   17.031   14.587   1.3910   14.813   3.9173   1.4305   2.9882   1.3064 0.9290478 1.937237 
1 1 1  -38    2   25 o   7.2168   0.8641   59.989   11.932   45.433   16.557   75.716   17.210   6.1332   1.3828   8.3004   1.0367 -2.167125 1.728277 
1 1 1  -38    3    1 o   4.4907   1.0180   21.694   11.360   33.865   15.566   7.8238   16.617   5.4214   1.4191   3.5599   1.4601 1.861533 2.036081 
1 1 1  -38    3    2 o   5.2426   1.0575   31.785   12.003   41.151   16.904   22.259   17.047   5.9800   1.4323   4.5053   1.5563 1.474766 2.115062 
1 1 1  -38    3    3 o   4.7165   1.0520   24.464   11.629   14.339   16.305   34.946   16.591   3.9393   1.4976   5.4936   1.4778 -1.554212 2.103963 
1 1 1  -38    3    4 o   3.4126   0.9885   5.3474   11.152   13.317   15.672  -2.8281   15.873   3.8427   1.4665   2.9824   1.3259 0.8602180 1.977027 
1 1 1  -38    3    5 o   9.5031   0.7156   95.284   13.567   87.272   19.046  103.540   19.332   9.0789   1.0489   9.9272   0.9737 -0.8482180 1.431173 
1 1 1  -38    3    6 o   9.1357   0.7478   89.342   13.134   61.257   18.185  119.964   18.989   7.5401   1.2059   10.731   0.8847 -3.191259 1.495633 
1 1 1  -38    3    7 o   3.4876   0.9925   8.3359   10.613   8.9656   14.568   7.6238   15.491   3.4959   1.3907   3.4793   1.4164 0.1658010E-01 1.985002 
1 1 1  -38    3    8 o   5.2971   0.8350   28.491   11.326  -5.2100   15.941   62.851   16.096   2.8894   1.3031   7.7049   1.0445 -4.815461 1.670092 
1 1 1  -38    3    9 o   6.2293   0.9278   43.231   11.457   56.563   16.586   31.066   15.844   7.2677   1.1411   5.1910   1.4632 2.076777 1.855504 
1 1 1  -38    3   10 o   6.8644   0.8805   51.817   11.829   48.937   16.705   54.714   16.751   6.5984   1.3120   7.1303   1.1747 -0.5318856 1.761027 
1 1 1  -38    3   11 o   3.7366   0.9572   11.243   10.297   23.470   14.222  -2.2243   14.926   4.5581   1.4134   2.9150   1.2914 1.643142 1.914482 
1 1 1  -38    3   12 o   6.0991   0.9287   42.167   11.006   37.353   15.583   46.960   15.548   5.7091   1.3800   6.4891   1.2433 -0.7800250 1.857447 
1 1 1  -38    3   13 o   3.3734   0.8628  -0.6865   9.9402   25.317   14.274 -25.1716   13.851   4.7102   1.4072   2.0366   0.9987 2.673573 1.725539 
1 1 1  -38    3   14 o   3.6848   1.0019   11.898   10.424   13.793   14.728   9.9968   14.756   3.8109   1.4290   3.5586   1.4047 0.2522912 2.003805 
1 1 1  -38    3   15 o   8.5937   0.7054   78.587   12.018   89.362   16.932   67.648   17.061   9.2273   0.9175   7.9601   1.0717 1.267152 1.410766 
1 1 1  -38    3   16 o   3.2267   0.9429   5.6047   9.8857   5.5446   13.617   5.6718   14.375   3.1928   1.3170   3.2606   1.3498 -0.6780982E-01 1.885878 
1 1 1  -38    3   17 o   2.2312   0.7535 -16.0434   9.3650 -11.1163   13.899 -20.1402   12.674   2.4399   1.1416   2.0226   0.9838 0.4173176 1.507030 
1 1 1  -38    3   18 o   4.7480   0.9949   25.960   10.351   19.250   14.553   32.830   14.726   4.1809   1.4383   5.3151   1.3749 -1.134172 1.989744 
1 1 1  -38    3   19 o   5.0029   0.9877   29.863   10.867   17.770   16.084   40.020   14.741   4.0970   1.5012   5.9089   1.2840 -1.811851 1.975443 
1 1 1  -38    3   20 o   4.7425   0.9968   25.988   10.919   13.483   15.501   38.304   15.383   3.7691   1.4534   5.7159   1.3645 -1.946782 1.993581 
1 1 1  -38    3   21 o   12.259   0.6040  158.571   14.807  162.341   21.132  154.935   20.755   12.404   0.8518   12.114   0.8566 0.2898159 1.208063 
1 1 1  -38    3   22 o   11.534   0.6196  141.092   14.245  155.878   20.385  126.981   19.915   12.153   0.8387   10.916   0.9122 1.236454 1.239147 
1 1 1  -38    3   23 o   4.9498   1.0066   29.412   10.921   39.594   15.609   19.648   15.286   5.7555   1.3749   4.1442   1.4706 1.611273 2.013199 
1 1 1  -38    3   24 o   4.5426   1.0441   25.210   10.879   26.375   15.077   23.944   15.713   4.6417   1.4579   4.4434   1.4950 0.1982741 2.088144 
1 1 1  -38    4    1 o   6.7943   0.9489   51.847   12.621   43.964   17.837   59.752   17.861   6.1574   1.4689   7.4312   1.2017 -1.273788 1.897873 
1 1 1  -38    4    2 o   7.1003   0.9147   55.840   12.711   52.406   17.880   59.349   18.074   6.8008   1.3620   7.3997   1.2213 -0.5988736 1.829374 
1 1 1  -38    4    3 o   10.380   0.6827  113.128   14.090   97.752   19.491  129.956   20.391   9.6159   1.0135   11.143   0.9149 -1.527270 1.365387 
1 1 1  -38    4    4 o   6.7073   0.9357   50.967   12.229   33.364   17.142   69.211   17.452   5.3516   1.5267   8.0630   1.0822 -2.711396 1.871315 
1 1 1  -38    4    5 o   9.6963   0.7020   99.055   13.602   93.632   19.039  104.708   19.439   9.4161   1.0110   9.9764   0.9743 -0.5602713 1.404019 
1 1 1  -38    4    6 o   4.3647   1.0432   20.308   11.198   27.802   15.711   12.570   15.965   4.9229   1.4776   3.8065   1.4730 1.116394 2.086424 
1 1 1  -38    4    7 o   6.1409   0.9885   43.090   11.872   41.254   16.751   44.944   16.828   5.9961   1.4189   6.2857   1.3767 -0.2896261 1.977054 
1 1 1  -38    4    8 o   8.0405   0.7934   69.081   12.745   64.860   17.782   73.541   18.278   7.7783   1.1430   8.3028   1.1007 -0.5245042 1.586856 
1 1 1  -38    4    9 f   4.1992   1.0200   18.069   10.691   10.643   14.788   26.198   15.473   3.6101   1.4119   4.7882   1.4725 -1.178162 2.040065 
1 1 1  -38    4   10 o   5.6224   0.9564   36.487   10.921   24.570   15.536   48.128   15.355   4.6542   1.4820   6.5906   1.2095 -1.936392 1.912888 
1 1 1  -38    4   11 o   3.3603   0.8760  -0.7634   10.201 -25.6734   14.387   24.424   14.467   2.0845   1.0213   4.6360   1.4235 -2.551461 1.751935 
1 1 1  -38    4   12 o   3.6425   0.9810   10.307   10.450   19.224   14.734   1.2805   14.824   4.2153   1.4474   3.0698   1.3246 1.145510 1.962017 
1 1 1  -38    4   13 o   11.817   0.6083  145.788   14.342  134.505   20.271  157.096   20.294   11.339   0.8938   12.294   0.8253 -0.9553318 1.216615 
1 1 1  -38    4   14 o   13.080   0.5777  177.730   15.106  170.267   21.198  185.430   21.531   12.794   0.8284   13.366   0.8054 -0.5716705 1.155425 
1 1 1  -38    4   15 o   10.536   0.6362  116.369   13.403  112.846   18.878  119.951   19.031   10.370   0.9102   10.703   0.8891 -0.3330536 1.272368 
1 1 1  -38    4   16 o   10.255   0.6357  110.657   12.996  101.979   18.530  119.056   18.230   9.8350   0.9421   10.676   0.8538 -0.8408127 1.271414 
1 1 1  -38    4   17 o   4.8607   1.0187   27.579   10.870   20.588   15.772   33.906   15.003   4.3159   1.4966   5.4054   1.3823 -1.089415 2.037326 
1 1 1  -38    4   18 o   3.0224   0.9146   1.1767   10.018   7.5999   14.566  -4.5903   13.802   3.3687   1.3726   2.6760   1.2092 0.6926999 1.829277 
1 1 1  -38    4   19 o   3.2582   0.9379   7.1225   9.6211   4.6579   14.573   9.0266   12.809   3.1881   1.3422   3.3283   1.3103 -0.1401856 1.875764 
1 1 1  -38    4   20 o   5.0068   0.9748   28.862   11.065   13.058   15.424   45.616   15.881   3.7326   1.4469   6.2810   1.3068 -2.548330 1.949679 
1 1 1  -38    4   21 o   9.2142   0.7063   91.616   12.968   83.854   18.430   99.228   18.251   8.7937   1.0479   9.6348   0.9471 -0.8411102 1.412516 
1 1 1  -38    4   22 o   2.8235   0.8824  -1.0784   9.8565  -4.1976   13.995   1.9910   13.883   2.6834   1.2146   2.9637   1.2804 -0.2803044 1.764835 
1 1 1  -38    4   23 o   5.7544   0.9075   39.631   11.070   18.309   15.645   61.012   15.667   4.0453   1.4808   7.4635   1.0496 -3.418251 1.815071 
1 1 1  -38    4   24 o   5.0757   1.0182   31.754   10.842   34.166   15.288   29.314   15.379   5.2805   1.4177   4.8710   1.4619 0.4094238 2.036438 
1 1 1  -38    5    1 o   6.1240   1.0130   43.560   12.350   32.907   17.440   54.278   17.492   5.2981   1.5484   6.9499   1.3064 -1.651792 2.025910 
1 1 1  -38    5    2 o   6.7020   0.9331   50.058   12.244   41.253   16.963   59.636   17.691   5.9759   1.4369   7.4281   1.1908 -1.452126 1.866234 
1 1 1  -38    5    3 o   4.7619   0.9915   24.314   11.629   42.438   16.247   5.2719   16.653   6.1002   1.3657   3.4236   1.4377 2.676671 1.982936 
1 1 1  -38    5    4 o   5.1395   0.8592   26.216   11.581   58.265   16.372  -5.8770   16.384   7.3814   1.1090   2.8977   1.3127 4.483706 1.718436 
1 1 1  -38    5    5 f   4.1475   0.9643   14.195   11.084  -4.8510   15.487   34.196   15.870   2.8546   1.2862   5.4404   1.4371 -2.585866 1.928610 
1 1 1  -38    5    6 o   6.7777   0.9191   51.334   12.119   40.229   16.993   62.830   17.290   5.8980   1.4506   7.6574   1.1290 -1.759356 1.838165 
1 1 1  -38    5    7 o   3.0492   0.9218  -0.6287   10.471 -10.2936   14.697   9.3344   14.922   2.5649   1.1914   3.5334   1.4069 -0.9684477 1.843562 
1 1 1  -38    5    8 o   10.890   0.6491  124.230   14.131  119.727   19.917  128.794   20.052   10.683   0.9322   11.096   0.9036 -0.4128304 1.298225 
1 1 1  -38    5    9 o   2.6689   0.8591  -6.3461   10.078  -6.9787   14.243  -5.7119   14.261   2.6422   1.2074   2.6957   1.2226 -0.5355072E-01 1.718270 
1 1 1  -38    5   10 o   8.5426   0.7286   77.652   12.394   84.103   17.339   70.914   17.722   8.9342   0.9704   8.1510   1.0871 0.7831326 1.457221 
1 1 1  -38    5   11 o   6.4320   0.9143   46.512   11.352   49.935   16.291   43.282   15.826   6.6817   1.2654   6.1824   1.3201 0.4993167 1.828644 
1 1 1  -38    5   12 o   4.6773   0.9999   24.377   10.834   35.644   15.237   12.854   15.408   5.5723   1.3755   3.7823   1.4515 1.790055 1.999747 
1 1 1  -38    5   13 o   6.0846   0.9214   42.206   11.138   30.112   15.973   53.653   15.540   5.0896   1.4802   7.0796   1.0975 -1.990018 1.842718 
1 1 1  -38    5   14 o   5.8618   0.9541   39.732   11.020   46.404   15.254   32.450   15.937   6.4462   1.2280   5.2773   1.4604 1.168810 1.908140 
1 1 1  -38    5   15 o   6.2298   0.8779   44.702   10.867   21.181   15.209   69.237   15.533   4.3621   1.4708   8.0975   0.9591 -3.735484 1.755894 
1 1 1  -38    5   16 o   3.9599   1.0163   15.799   10.537   20.501   14.975   11.188   14.829   4.2968   1.4594   3.6230   1.4148 0.6737108 2.032595 
1 1 1  -38    5   17 o   6.2297   0.9374   44.562   11.309   42.974   16.423   45.994   15.596   6.0894   1.3804   6.3700   1.2688 -0.2805877 1.874885 
1 1 1  -38    5   18 o   5.4476   0.9412   35.059   11.075   18.545   16.249   49.383   15.134   4.1551   1.5110   6.7401   1.1227 -2.585070 1.882402 
1 1 1  -38    5   19 o   3.5560   0.9635   10.024   9.8310   18.969   14.952   3.2133   13.048   4.1354   1.4558   2.9766   1.2625 1.158857 1.926980 
1 1 1  -38    5   20 o   3.2547   0.9197   2.8682   10.230   18.493   14.664 -11.9463   14.279   4.0809   1.4412   2.4285   1.1429 1.652379 1.839357 
1 1 1  -38    5   21 o   5.0364   1.0018   30.333   11.108   18.456   15.808   41.917   15.613   4.0956   1.4902   5.9771   1.3393 -1.881537 2.003556 
1 1 1  -38    5   22 f   6.0987   1.0441   46.180   12.479   40.612   20.061   49.695   15.938   5.6419   1.6641   6.5556   1.2614 -0.9137340 2.088140 
1 1 1  -38    5   23 o   2.6798   0.8808  -8.1410   10.911  -8.5174   18.288  -7.9330   13.597   2.8818   1.3352   2.4779   1.1492 0.4039147 1.761662 
1 1 1  -38    5   24 o   5.4113   1.0909   36.007   12.147   42.809   19.568   31.743   15.494   5.7576   1.6272   5.0649   1.4535 0.6927190 2.181868 
1 1 1  -38    6    1 o   4.9999   1.0818   28.998   11.924   24.615   16.860   33.385   16.866   4.6590   1.5484   5.3408   1.5111 -0.6818104 2.163561 
1 1 1  -38    6    2 o   12.204   0.6327  155.607   15.395  139.673   21.365  172.814   22.203   11.536   0.9260   12.872   0.8624 -1.336214 1.265403 
1 1 1  -38    6    3 f   5.4338   1.0523   34.460   11.809   37.493   16.602   31.354   16.800   5.6834   1.4545   5.1843   1.5211 0.4990325 2.104605 
1 1 1  -38    6    4 o   2.9459   0.9038  -4.5437   10.653 -17.9775   14.937   9.3650   15.199   2.3421   1.1211   3.5498   1.4178 -1.207653 1.807539 
1 1 1  -38    6    5 o   2.9452   0.9089  -3.0719   10.561 -12.8098   14.796   7.0441   15.080   2.4868   1.1682   3.4035   1.3929 -0.9166279 1.817864 
1 1 1  -38    6    6 o   15.495   0.5697  249.033   17.650  253.178   24.860  244.821   25.062   15.632   0.7952   15.358   0.8159 0.2743073 1.139326 
1 1 1  -38    6    7 o   4.9346   1.0588   28.135   11.385   29.967   15.933   26.224   16.275   5.0856   1.4782   4.7837   1.5162 0.3018351 2.117540 
1 1 1  -38    6    8 o   9.0128   0.7956   89.179   13.253  121.784   19.077   58.759   18.427   10.797   0.8834   7.2285   1.3234 3.568731 1.591128 
1 1 1  -38    6    9 o   4.8098   0.8406   21.454   10.955  -8.0610   15.492   50.967   15.492   2.7259   1.2506   6.8937   1.1236 -4.167780 1.681258 
1 1 1  -38    6   10 o   2.2000   0.7438 -19.9597   9.4748 -32.4548   13.174  -6.5731   13.636   1.8073   0.9015   2.5927   1.1834 -0.7854233 1.487650 
1 1 1  -38    6   11 o   7.3152   0.8421   58.767   11.931   50.389   16.819   67.253   16.927   6.6876   1.3044   7.9427   1.0656 -1.255132 1.684267 
1 1 1  -38    6   12 o   3.7723   0.9491   11.635   10.043  -1.0704   14.059   24.874   14.352   2.8791   1.2653   4.6654   1.4149 -1.786246 1.898149 
1 1 1  -38    6   13 o   4.3040   0.9960   19.358   10.611   8.3237   14.894   30.731   15.121   3.4578   1.3956   5.1502   1.4215 -1.692381 1.992023 
1 1 1  -38    6   14 o   5.9691   0.9186   40.903   11.211   22.165   15.784   59.983   15.928   4.4468   1.4984   7.4915   1.0630 -3.044753 1.837159 
1 1 1  -38    6   15 o   4.1293   1.0080   18.505   10.181   21.149   14.090   15.616   14.727   4.3357   1.4142   3.9229   1.4367 0.4127572 2.015948 
1 1 1  -38    6   16 o   3.3808   0.9572   7.1227   10.263  -1.0566   14.797   14.704   14.246   2.9339   1.2934   3.8276   1.4113 -0.8937137 1.914322 
1 1 1  -38    6   17 o   5.7069   0.9816   38.127   11.063   37.277   16.513   38.819   14.901   5.6095   1.4583   5.8043   1.3142 -0.1947861 1.963138 
1 1 1  -38    6   18 o   6.8087   0.9744   52.612   12.469   56.192   21.191   50.715   15.422   6.8020   1.5868   6.8154   1.1314 -0.1340961E-01 1.948802 
1 1 1  -38    6   19 o   6.9093   0.9718   55.775   12.660   52.927   20.877   57.432   15.922   6.5603   1.6045   7.2583   1.0968 -0.6980419 1.943513 
1 1 1  -38    6   20 o   4.5837   1.0680   20.255   11.656   41.575   19.733   8.8304   14.445   5.7657   1.6356   3.4017   1.3739 2.364067 2.136055 
1 1 1  -38    6   21 o   8.1733   1.1493   81.321   15.504   82.462   32.327   80.980   17.669   7.7042   2.0587   8.6423   1.0222 -0.9381185 2.298522 
1 1 1  -38    6   22 o   11.438   0.8562  135.510   17.260  174.866   35.072  122.932   19.827   12.178   1.4400   10.698   0.9267 1.480236 1.712390 
1 1 1  -38    6   23 o   6.3091   1.1179   58.753   14.402   27.220   30.973   67.452   16.267   4.7807   1.9804   7.8375   1.0378 -3.056863 2.235824 
1 1 1  -38    7    1 o   5.5964   1.0384   36.563   12.100   25.858   16.996   47.567   17.231   4.7466   1.5535   6.4463   1.3783 -1.699694 2.076769 
1 1 1  -38    7    2 o   9.1812   0.7593   90.853   13.592   68.261   19.041  114.328   19.409   7.9325   1.2002   10.430   0.9305 -2.497389 1.518594 
1 1 1  -38    7    3 o   4.2464   1.0672   19.199   11.387   18.734   15.963   19.680   16.246   4.2083   1.5018   4.2844   1.5165 -0.7609558E-01 2.134306 
1 1 1  -38    7    4 o   9.6831   0.7126   99.535   13.674   83.863   19.134  115.894   19.550   8.8622   1.0795   10.504   0.9306 -1.641902 1.425264 
1 1 1  -38    7    5 o   4.7936   1.0172   24.799   11.332   39.897   16.649   11.766   15.469   5.8729   1.4307   3.7144   1.4465 2.158507 2.034457 
1 1 1  -38    7    6 o   5.8755   0.9309   40.088   11.777   63.446   16.478   15.702   16.837   7.7144   1.0680   4.0366   1.5249 3.677773 1.861719 
1 1 1  -38    7    7 o   8.5167   0.7509   77.272   12.782   73.616   17.963   81.022   18.192   8.3028   1.0817   8.7305   1.0419 -0.4277210 1.501865 
1 1 1  -38    7    8 o   3.1770   0.9478   3.5562   10.374   6.4283   14.526   0.5667   14.820   3.3227   1.3642   3.0313   1.3162 0.2914224 1.895654 
1 1 1  -38    7    9 o   4.3630   1.0277   20.795   10.628   16.028   14.722   25.983   15.359   3.9687   1.4390   4.7572   1.4678 -0.7885139 2.055468 
1 1 1  -38    7   10 o   5.6441   0.9301   36.212   11.299   55.977   16.037   16.734   15.921   7.2244   1.1099   4.0638   1.4929 3.160575 1.860294 
1 1 1  -38    7   11 o   8.6157   0.7158   78.698   12.325   83.164   17.653   74.451   17.216   8.8620   0.9960   8.3695   1.0285 0.4924641 1.431690 
1 1 1  -38    7   12 o   4.9831   1.0033   28.868   10.668   22.635   15.434   34.570   14.762   4.4810   1.4811   5.4852   1.3538 -1.004148 2.006588 
1 1 1  -38    7   13 o   4.3169   0.9638   19.728   10.269   32.251   14.407   6.7973   14.640   5.2910   1.3554   3.3428   1.3707 1.948188 1.927690 
1 1 1  -38    7   14 o   3.7617   1.0357   12.505   11.218   9.2519   17.495   14.776   14.619   3.6673   1.5005   3.8560   1.4281 -0.1887765 2.071406 
1 1 1  -38    7   15 o   5.3587   1.1211   33.720   12.466   37.355   20.998   31.742   15.491   5.5179   1.7184   5.1995   1.4402 0.3184590 2.242144 
1 1 1  -38    7   16 o   3.3964   1.0011   4.7228   12.312 -47.3762   29.787   15.458   13.522   2.9483   1.4495   3.8444   1.3811 -0.8960586 2.002113 
1 1 1  -38    7   17 o   6.9360   1.1952   60.539   14.267   55.172   32.438   61.826   15.885   6.3011   2.1479   7.5708   1.0491 -1.269752 2.390402 
1 1 1  -38    7   18 o   7.0227   1.1516   50.253   14.156   88.270   29.364   38.742   16.158   8.3365   1.8128   5.7088   1.4208 2.627767 2.303295 
1 1 1  -38    7   19 o   4.1868   1.0912   19.834   12.713 -10.8829   29.463   26.862   14.092   3.6119   1.6807   4.7617   1.3920 -1.149766 2.182307 
1 1 1  -38    7   20 o   3.3616   1.0460   3.9525   12.058 -14.3189   28.548   7.9202   13.303   3.4601   1.6245   3.2630   1.3183 0.1970711 2.092047 
1 1 1  -38    7   21 o   7.7454   1.1690   78.594   15.081   67.179   31.974   81.859   17.103   6.7907   2.1215   8.7000   0.9829 -1.909378 2.338096 
1 1 1  -38    7   22 o   3.4329   1.1104  -1.7876   12.792   10.387   31.083  -4.2702   14.036   4.2011   1.8622   2.6647   1.2102 1.536378 2.220887 
1 1 1  -38    7   23 o   3.1181   0.9749  -4.7791   12.855   12.138   18.317 -21.2015   18.047   3.7404   1.5334   2.4958   1.2043 1.244611 1.949793 
1 1 1  -38    8    1 o   3.9906   1.0223   15.288   11.146   5.2108   16.192   24.362   15.365   3.3696   1.4165   4.6117   1.4744 -1.242102 2.044597 
1 1 1  -38    8    2 o   4.4418   1.0472   20.657   11.648   9.1126   16.218   32.957   16.739   3.5885   1.4535   5.2951   1.5080 -1.706660 2.094409 
1 1 1  -38    8    3 f   8.7054   0.7559   80.995   13.159   82.450   18.589   79.533   18.630   8.7898   1.0574   8.6209   1.0805 0.1688852 1.511828 
1 1 1  -38    8    4 o   4.3752   0.9502   17.281   11.132  -3.5834   15.519   39.398   15.978   2.9019   1.2991   5.8484   1.3870 -2.946535 1.900372 
1 1 1  -38    8    5 o   3.1313   0.9483   2.3204   10.590   1.4446   14.743   3.2542   15.222   3.0646   1.3217   3.1980   1.3603 -0.1334655 1.896610 
1 1 1  -38    8    6 o   7.2584   0.8955   60.442   12.203   82.972   17.183   37.517   17.333   8.8650   0.9692   5.6518   1.5062 3.213222 1.791049 
1 1 1  -38    8    7 o   5.9363   0.9877   40.636   11.530   41.335   16.107   39.901   16.514   6.0025   1.3716   5.8702   1.4217 0.1322374 1.975494 
1 1 1  -38    8    8 o   4.1716   0.9824   17.658   10.573   4.8016   15.235   29.603   14.684   3.2806   1.3762   5.0626   1.4022 -1.782016 1.964726 
1 1 1  -38    8    9 o   11.732   0.6541  142.337   15.221  167.286   23.298  123.755   20.106   12.615   0.9234   10.848   0.9267 1.766630 1.308221 
1 1 1  -38    8   10 o   3.4738   0.9987   8.1773   10.784   6.1080   17.025   9.5638   13.936   3.4791   1.4569   3.4686   1.3664 0.1049614E-01 1.997429 
1 1 1  -38    8   11 o   6.3435   0.9904   44.696   12.161   60.007   19.176   34.395   15.729   7.2533   1.3722   5.4337   1.4284 1.819589 1.980723 
1 1 1  -38    8   12 o   8.7372   0.8716   78.179   14.426  101.499   25.882   67.668   17.376   9.5406   1.3564   7.9339   1.0950 1.606721 1.743279 
1 1 1  -38    8   13 o   3.1868   1.0497  -5.6941   12.484 -13.7178   30.756  -4.1115   13.659   3.6863   1.7160   2.6873   1.2097 0.9989860 2.099483 
1 1 1  -38    8   14 o   6.1079   1.2627   44.340   14.199   49.836   32.592   43.052   15.774   6.0942   2.1489   6.1216   1.3267 -0.2738190E-01 2.525483 
1 1 1  -38    8   15 o   7.8243   1.1662   67.241   14.940   86.657   33.248   62.328   16.724   8.0658   2.0552   7.5827   1.1027 0.4830775 2.332317 
1 1 1  -38    8   16 o   4.4714   1.2042   21.427   13.292   15.803   30.659   22.729   14.751   4.5127   1.9252   4.4300   1.4471 0.8269930E-01 2.408448 
1 1 1  -38    8   17 o   7.6938   1.1417   56.848   14.572  108.683   32.718   44.021   16.276   9.2566   1.8321   6.1309   1.3627 3.125708 2.283325 
1 1 1  -38    8   18 o   5.7344   1.1126   45.830   13.818   16.097   31.154   53.112   15.417   4.5002   1.9308   6.9686   1.1062 -2.468429 2.225233 
1 1 1  -38    8   19 o   4.3424   1.0964   21.074   11.631   24.512   19.643   19.217   14.432   4.5667   1.6612   4.1182   1.4315 0.4484415 2.192836 
1 1 1  -38    8   20 o   7.5809   0.9262   68.244   12.878   58.970   21.205   73.663   16.209   6.9046   1.5709   8.2572   0.9815 -1.352615 1.852354 
1 1 1  -38    8   21 o   4.2871   1.0815   20.382   11.313   27.857   19.058   16.314   14.058   4.7225   1.6447   3.8517   1.4047 0.8708594 2.162903 
1 1 1  -38    8   22 o   3.1957   0.9668   0.0188   10.815   16.044   18.444  -8.3786   13.351   3.9601   1.5681   2.4312   1.1313 1.528911 1.933635 
1 1 1  -38    9    1 o   4.0022   1.0346   16.556   10.795   16.996   15.239   16.113   15.294   4.0327   1.4637   3.9717   1.4626 0.6106782E-01 2.069227 
1 1 1  -38    9    2 o   3.8451   1.0354   13.787   11.139   17.380   15.570   10.022   15.941   4.0765   1.4796   3.6137   1.4490 0.4627633 2.070900 
1 1 1  -38    9    3 o   5.5169   1.0216   35.778   11.458   39.416   15.856   31.801   16.577   5.8393   1.3796   5.1945   1.5072 0.6448665 2.043265 
1 1 1  -38    9    4 o   7.0326   0.9135   55.733   12.364   54.598   17.065   56.988   17.937   6.9676   1.2715   7.0977   1.3119 -0.1301003 1.826948 
1 1 1  -38    9    5 o   8.4776   0.8253   77.392   13.929   83.485   20.951   72.565   18.647   8.7580   1.1961   8.1971   1.1374 0.5609274 1.650535 
1 1 1  -38    9    6 o   3.9402   1.0566   13.349   11.420   22.220   18.125   7.5083   14.707   4.4916   1.6005   3.3887   1.3799 1.102925 2.113222 
1 1 1  -38    9    7 o   5.7748   1.1806   37.133   13.565   51.633   24.617   30.811   16.255   6.4247   1.8283   5.1248   1.4941 1.299953 2.361172 
1 1 1  -38    9    8 o   6.8191   1.0698   55.606   13.806   48.598   23.875   59.127   16.922   6.2435   1.8080   7.3946   1.1442 -1.151139 2.139615 
1 1 1  -38    9    9 o   2.7928   0.9248 -11.3203   11.752 -10.7378   21.483 -11.5690   14.039   3.1471   1.4543   2.4385   1.1430 0.7086568 1.849696 
1 1 1  -38    9   10 o   3.8535   1.0410  -2.4809   11.983   36.571   22.331 -18.2752   14.201   5.4621   1.7804   2.2448   1.0795 3.217241 2.082038 
1 1 1  -38    9   11 o   3.8024   1.0793   11.295   11.853   13.833   20.988   10.107   14.363   4.0867   1.6541   3.5182   1.3868 0.5685527 2.158517 
1 1 1  -38    9   12 o   6.1940   1.2183   28.419   14.107   94.574   32.756   13.354   15.631   8.5946   1.9503   3.7934   1.4605 4.801265 2.436517 
1 1 1  -38    9   13 o   7.2411   1.2043   70.790   15.372   49.592   33.757   76.336   17.266   6.0412   2.1807   8.4409   1.0228 -2.399696 2.408648 
1 1 1  -38    9   14 f   5.5799   1.0889   38.683   12.502   31.887   21.138   42.340   15.506   5.1055   1.7339   6.0544   1.3179 -0.9489703 2.177898 
1 1 1  -38    9   15 o   3.7427   1.0396   7.5487   11.564   25.580   19.390  -2.4043   14.406   4.6690   1.6563   2.8165   1.2569 1.852499 2.079237 
1 1 1  -38    9   16 o   4.7636   1.0167   28.429   11.895   7.5531   20.207   39.499   14.715   3.6900   1.5683   5.8373   1.2944 -2.147301 2.033463 
1 1 1  -38    9   17 o   4.6826   1.1071   26.130   11.921   25.654   20.108   26.388   14.802   4.6574   1.6828   4.7079   1.4390 -0.5048752E-01 2.214137 
1 1 1  -38    9   18 o   4.6191   1.0461   26.586   11.874   10.455   20.486   34.748   14.572   3.8190   1.5986   5.4193   1.3496 -1.600298 2.092126 
1 1 1  -38    9   19 o   6.2611   1.0247   44.936   12.366   61.079   20.299   35.410   15.593   7.1120   1.4755   5.4102   1.4223 1.701815 2.049361 
1 1 1  -38    9   20 o   4.1655   1.0643   19.670   10.969   20.812   19.023   19.102   13.425   4.2725   1.6192   4.0584   1.3818 0.2140927 2.128664 
1 1 1  -38    9   21 o   2.4261   0.8148 -12.3975   10.301 -22.6677   18.394  -7.7044   12.434   2.4920   1.2057   2.3602   1.0962 0.1317344 1.629513 
1 1 1  -38   10    1 o   2.5677   0.8496 -11.6257   10.910 -21.6684   17.844  -5.6309   13.787   2.5109   1.2080   2.6245   1.1948 -0.1136234 1.699114 
1 1 1  -38   10    2 o   10.720   0.8027  120.823   16.499  140.041   28.324  110.952   20.299   11.244   1.2596   10.196   0.9955 1.047741 1.605438 
1 1 1  -38   10    3 o   11.953   0.8029  156.180   17.633  151.897   31.440  158.145   21.298   11.636   1.3510   12.271   0.8678 -0.6349506 1.605737 
1 1 1  -38   10    4 o   4.8919   1.1894   25.688   13.423   38.139   23.581   19.721   16.325   5.5301   1.8308   4.2537   1.5187 1.276392 2.378707 
1 1 1  -38   10    5 o   6.4982   1.0846   55.998   14.355   29.094   25.320   68.742   17.426   5.0112   1.8747   7.9851   1.0912 -2.973963 2.169161 
1 1 1  -38   10    6 o   3.9226   1.0630   14.245   12.412  -4.1579   22.765   22.030   14.807   3.4423   1.5544   4.4028   1.4504 -0.9604793 2.126045 
1 1 1  -38   10    7 o   4.4845   1.1678   20.536   13.062   27.996   23.101   17.030   15.836   4.9171   1.7995   4.0519   1.4889 0.8652606 2.335579 
1 1 1  -38   10    8 o   4.2906   1.1132   19.856   12.731   11.309   21.350   24.573   15.860   3.9729   1.6448   4.6084   1.5003 -0.6354918 2.226311 
1 1 1  -38   10    9 o   6.9801   1.0905   57.840   14.185   55.707   25.288   58.819   17.134   6.6172   1.8427   7.3430   1.1667 -0.7258015 2.180966 
1 1 1  -38   10   10 o   2.6760   0.8776 -10.5212   11.395 -24.6927   19.070  -2.6522   14.210   2.5530   1.2334   2.7989   1.2488 -0.2458289 1.755202 
1 1 1  -38   10   11 o   4.4196   1.1091   21.483   11.824   23.760   20.432   20.337   14.498   4.5926   1.6906   4.2466   1.4360 0.3459721 2.218158 
1 1 1  -38   10   12 o   3.7284   1.0091  -1.0246   11.565   33.454   20.502 -17.1182   14.007   5.2109   1.7062   2.2459   1.0779 2.964961 2.018197 
1 1 1  -38   10   13 o   4.7980   1.1084   27.864   12.135   23.184   20.987   30.215   14.874   4.5475   1.7057   5.0485   1.4158 -0.5010796 2.216736 
1 1 1  -38   10   14 o   6.5721   1.0101   55.569   12.848   34.294   21.475   67.429   16.034   5.2307   1.7478   7.9135   1.0131 -2.682712 2.020191 
1 1 1  -38   10   15 o   4.0766   1.0927   17.139   11.886   18.059   20.054   16.641   14.758   4.2088   1.6447   3.9443   1.4391 0.2645776 2.185459 
1 1 1  -38   10   16 o   4.0436   1.0808   17.024   11.613   17.146   19.732   16.959   14.364   4.1380   1.6272   3.9493   1.4229 0.1887150 2.161617 
1 1 1  -38   10   17 o   5.3603   0.8207   37.882   12.058 -17.5314   20.613   66.710   14.868   2.8302   1.3442   7.8905   0.9421 -5.060281 1.641456 
1 1 1  -38   10   18 o   7.0340   0.9202   54.354   12.429   76.751   20.062   40.402   15.834   8.2602   1.2143   5.8078   1.3830 2.452418 1.840469 
1 1 1  -38   10   19 o   3.8260   1.0407   15.154   10.904   12.717   19.199   16.314   13.248   3.8227   1.5688   3.8292   1.3679 -0.6473064E-02 2.081457 
1 1 1  -38   10   20 o   4.7867   1.0962   27.504   11.620   34.507   19.403   23.588   14.509   5.1598   1.6577   4.4137   1.4349 0.7460895 2.192418 
1 1 1  -38   11    1 o   7.3603   1.1920   68.904   15.603   61.573   31.477   71.292   17.966   6.6399   2.1090   8.0808   1.1117 -1.440901 2.384061 
1 1 1  -38   11    2 o   5.8579   1.0934   48.292   15.139   7.9236   30.070   61.998   17.521   4.2070   1.8496   7.5089   1.1667 -3.301912 2.186832 
1 1 1  -38   11    3 o   3.5168   1.0781   4.4948   13.646 -16.8183   28.148   11.042   15.602   3.4107   1.6050   3.6229   1.4398 -0.2122059 2.156190 
1 1 1  -38   11    4 o   3.7055   1.1143   7.9441   13.359   4.1805   25.884   9.3106   15.597   3.8897   1.7130   3.5212   1.4257 0.3684685 2.228624 
1 1 1  -38   11    5 o   3.6468   1.0645   8.7767   12.275   12.298   19.936   6.6266   15.577   3.9245   1.6032   3.3691   1.4007 0.5554147 2.128962 
1 1 1  -38   11    6 o   4.1815   1.0282   14.345   11.416   34.953   18.229   1.0481   14.642   5.3577   1.5879   3.0053   1.3066 2.352405 2.056345 
1 1 1  -38   11    7 o   6.7089   0.9752   55.180   12.658   35.862   19.496   69.256   16.642   5.3965   1.6518   8.0212   1.0374 -2.624724 1.950495 
1 1 1  -38   11    8 o   5.2044   0.9937   33.125   11.839   13.298   17.894   48.562   15.789   3.8772   1.5416   6.5317   1.2542 -2.654524 1.987385 
1 1 1  -38   11    9 o   4.6106   1.0084   24.811   11.664   6.5071   18.015   38.022   15.304   3.5217   1.4880   5.6994   1.3613 -2.177743 2.016727 
1 1 1  -38   11   10 o   4.0543   1.0899   16.410   11.653   18.319   20.502   15.499   14.162   4.2561   1.6631   3.8525   1.4091 0.4036157 2.179789 
1 1 1  -38   11   11 o   2.9789   0.9434  -2.4228   11.493 -16.5853   20.971   3.6570   13.740   2.9016   1.3715   3.0562   1.2958 -0.1546416 1.886828 
1 1 1  -38   11   12 f   3.3623   0.9687   6.0816   11.250 -12.6748   19.265   15.787   13.858   2.8695   1.3431   3.8551   1.3964 -0.9856036 1.937459 
1 1 1  -38   11   13 o   4.9187   1.1206   26.855   12.276   40.974   20.694   19.189   15.248   5.6941   1.6928   4.1432   1.4689 1.550963 2.241278 
1 1 1  -38   11   14 o   5.8350   1.0901   39.716   12.582   51.488   20.927   33.051   15.746   6.4323   1.6259   5.2377   1.4525 1.194568 2.180179 
1 1 1  -38   11   15 o   3.7215   1.0353   12.940   11.006   8.7495   19.613   14.865   13.296   3.6922   1.5559   3.7508   1.3664 -0.5855060E-01 2.070674 
1 1 1  -38   11   16 o   3.0441   0.9225   1.3047   10.806 -20.3352   19.780   10.510   12.901   2.6855   1.2868   3.4027   1.3221 -0.7171674 1.844918 
1 1 1  -38   11   17 o   5.1151   1.0860   32.122   11.724   34.708   19.297   30.609   14.761   5.2097   1.6510   5.0205   1.4113 0.1892805 2.171977 
1 1 1  -38   11   18 o   3.4385   1.0079   2.6489   11.193   22.124   19.630  -6.7332   13.625   4.3529   1.6460   2.5242   1.1635 1.828703 2.015711 
1 1 1  -38   11   19 f   3.3543   0.9724   7.4163   11.096  -6.9240   18.677   15.239   13.795   2.9561   1.3625   3.7525   1.3877 -0.7963574 1.944783 
1 1 1  -38   12    1 o   5.4467   1.1492   37.113   13.338   35.483   21.567   38.122   16.974   5.2873   1.7509   5.6062   1.4888 -0.3189001 2.298320 
1 1 1  -38   12    2 o   4.9208   1.0166   29.895   12.939   1.2990   21.071   47.204   16.393   3.4759   1.5374   6.3656   1.3305 -2.889661 2.033149 
1 1 1  -38   12    3 o   4.7191   1.1042   27.298   12.648   16.468   20.785   33.666   15.938   4.1485   1.6577   5.2898   1.4591 -1.141225 2.208364 
1 1 1  -38   12    4 o   5.9422   1.0942   44.131   12.930   38.607   21.926   47.075   16.010   5.5027   1.7615   6.3817   1.2986 -0.8789983 2.188443 
1 1 1  -38   12    5 o   2.8369   0.9105  -5.2615   11.311 -16.2946   18.869   0.9266   14.131   2.7312   1.2939   2.9426   1.2815 -0.2113602 1.821094 
1 1 1  -38   12    6 o   5.1657   1.0974   32.470   12.176   32.952   18.613   32.109   16.099   5.1706   1.6192   5.1608   1.4818 0.9761333E-02 2.194870 
1 1 1  -38   12    7 o   5.2008   1.0942   32.556   12.136   36.899   18.574   29.320   16.031   5.4659   1.5982   4.9357   1.4951 0.5301838 2.188450 
1 1 1  -38   12    8 o   2.8317   0.9004  -9.4750   10.982   7.6193   17.135 -21.3900   14.306   3.5075   1.4646   2.1560   1.0479 1.351470 1.800879 
1 1 1  -38   12    9 o   2.7095   0.8798 -10.3580   10.792   2.1000   17.040 -18.7007   13.945   3.2314   1.4072   2.1876   1.0564 1.043823 1.759580 
1 1 1  -38   12   10 o   8.1407   0.9181   75.955   13.547   73.534   23.377   77.180   16.622   7.8031   1.5525   8.4782   0.9803 -0.6751127 1.836103 
1 1 1  -38   12   11 o   3.0519   0.9530 -11.8930   11.334   16.182   20.066 -25.0473   13.735   4.0994   1.6317   2.0045   0.9852 2.094845 1.906086 
1 1 1  -38   12   12 o   3.3476   1.0106   5.3181   11.442   3.4965   20.091   6.1926   13.920   3.4924   1.5242   3.2028   1.3273 0.2896712 2.021119 
1 1 1  -38   12   13 o   3.4427   0.9728  -3.0085   11.065   27.263   19.041 -18.4431   13.596   4.7338   1.6443   2.1515   1.0399 2.582340 1.945529 
1 1 1  -38   12   14 o   4.3055   1.0844   20.854   11.352   24.522   19.246   18.897   14.058   4.5393   1.6454   4.0716   1.4129 0.4677148 2.168756 
1 1 1  -38   12   15 f   4.6266   1.0026   27.016   11.497   7.8829   19.206   37.702   14.353   3.5994   1.5294   5.6538   1.2969 -2.054393 2.005242 
1 1 1  -38   12   16 o   2.8548   0.9159  -9.3770   10.989   8.3778   18.658 -18.8072   13.598   3.5795   1.5134   2.1302   1.0321 1.449295 1.831869 
1 1 1  -38   12   17 o   4.5421   1.0323   26.258   11.152   14.671   19.522   31.872   13.588   3.9250   1.5930   5.1591   1.3135 -1.234087 2.064646 
1 1 1  -38   13    1 o   3.1116   0.9737  -8.7022   12.054   15.012   20.247 -21.7240   15.003   4.0131   1.6245   2.2100   1.0739 1.803082 1.947394 
1 1 1  -38   13    2 f   3.4041   0.9912   5.0970   12.232 -18.2240   20.890   17.263   15.088   2.8311   1.3471   3.9771   1.4545 -1.146019 1.982468 
1 1 1  -38   13    3 o   2.5528   0.8558 -13.2019   11.190 -19.1812   19.362 -10.2032   13.712   2.6845   1.2827   2.4212   1.1332 0.2633238 1.711588 
1 1 1  -38   13    4 o   9.9715   0.8052  113.376   15.255   92.568   24.009  127.465   19.756   9.0034   1.3333   10.940   0.9029 -1.936159 1.610311 
1 1 1  -38   13    5 o   9.0112   0.7924   90.824   13.864   80.456   21.441   98.274   18.175   8.4456   1.2693   9.5768   0.9489 -1.131208 1.584826 
1 1 1  -38   13    6 o   3.2842   0.9932   4.3827   11.487   5.6305   17.540   3.4456   15.200   3.4210   1.4577   3.1473   1.3494 0.2737286 1.986458 
1 1 1  -38   13    7 o   3.4426   1.0027   6.8030   11.011   14.834   17.615   1.6515   14.108   3.9174   1.5384   2.9677   1.2864 0.9496236 2.005362 
1 1 1  -38   13    8 o   3.3023   0.9779   3.7352   11.094   14.358   16.893  -4.3215   14.712   3.8572   1.5089   2.7473   1.2443 1.109840 1.955797 
1 1 1  -38   13    9 o   10.771   0.6949  126.972   14.622  112.725   22.309  137.702   19.361   10.134   1.1007   11.409   0.8485 -1.274199 1.389748 
1 1 1  -38   13   10 o   6.7409   1.0144   52.392   12.740   61.699   21.833   47.587   15.688   7.0698   1.5834   6.4120   1.2682 0.6577253 2.028721 
1 1 1  -38   13   11 o   2.9485   0.9247  -1.1659   11.017 -15.5588   19.597   5.4849   13.321   2.7929   1.3218   3.1040   1.2934 -0.3111331 1.849330 
1 1 1  -38   13   12 o   3.4277   1.0203   6.3651   11.520   12.115   19.059   3.0549   14.461   3.8031   1.5622   3.0523   1.3127 0.7508581 2.040504 
1 1 1  -38   13   13 o   4.5754   1.1093   24.481   11.721   30.288   20.273   21.566   14.365   4.8840   1.6966   4.2668   1.4294 0.6172156 2.218518 
1 1 1  -38   13   14 o   3.3032   0.9975   5.7019   11.396   1.1936   19.590   8.0078   14.010   3.3223   1.4752   3.2841   1.3431 0.3817487E-01 1.995037 
1 1 1  -38   13   15 o   5.0683   1.0036   34.686   11.827   12.654   20.759   45.272   14.390   3.8745   1.6145   6.2620   1.1926 -2.387514 2.007173 
1 1 1  -38   14    1 o   2.9792   0.9511  -5.0301   11.576   6.2739   19.374 -11.3074   14.437   3.5181   1.5162   2.4403   1.1487 1.077811 1.902199 
1 1 1  -38   14    2 o   4.6291   1.1507   25.632   12.719   30.453   21.728   23.118   15.688   4.8753   1.7508   4.3829   1.4937 0.4923286 2.301388 
1 1 1  -38   14    3 f   3.9861   1.0478   16.948   12.171   0.8164   20.404   25.858   15.165   3.3661   1.4995   4.6061   1.4639 -1.239947 2.095623 
1 1 1  -38   14    4 o   4.8682   1.1422   28.879   12.695   34.880   20.579   25.192   16.130   5.1876   1.7100   4.5487   1.5146 0.6388588 2.284308 
1 1 1  -38   14    5 o   2.6657   0.8536  -9.2468   10.862 -31.7565   17.421   5.0705   13.894   2.2185   1.0941   3.1129   1.3105 -0.8943455 1.707222 
1 1 1  -38   14    6 f   3.0743   0.9305  -5.9495   10.910   17.256   17.561 -20.5372   13.923   4.0258   1.5485   2.1228   1.0322 1.903039 1.861008 
1 1 1  -38   14    7 o   3.9625   1.0625   14.719   11.839   26.304   18.251   6.3020   15.557   4.6278   1.6097   3.2971   1.3873 1.330714 2.125015 
1 1 1  -38   14    8 o   4.7052   1.0684   25.587   11.590   37.834   18.022   16.948   15.136   5.4790   1.5662   3.9313   1.4537 1.547758 2.136829 
1 1 1  -38   14    9 o   4.5970   0.8827   21.525   11.551 -12.3013   17.191   49.363   15.596   2.6705   1.2559   6.5236   1.2407 -3.853102 1.765397 
1 1 1  -38   14   10 o   4.8448   1.0527   19.573   12.633   57.161   21.739   0.4063   15.523   6.6917   1.6376   2.9980   1.3231 3.693697 2.105312 
1 1 1  -38   14   11 o   5.2098   1.1110   35.045   12.569   29.905   20.797   38.003   15.777   4.8382   1.7155   5.5814   1.4122 -0.7432628 2.221976 
1 1 1  -38   14   12 o   5.9267   1.1362   45.379   13.761   42.393   21.565   47.429   17.872   5.6441   1.7388   6.2093   1.4631 -0.5651994 2.272479 
1 1 1  -38   14   13 o   6.7873   1.0129   56.070   13.282   52.512   21.024   58.434   17.134   6.3860   1.6381   7.1886   1.1918 -0.8025889 2.025783 
1 1 1  -38   15    4 o   2.7877   0.9129 -11.3975   11.108   4.7019   19.763 -18.8329   13.431   3.4671   1.5125   2.1084   1.0226 1.358658 1.825718 
1 1 1  -38   15    5 o   2.7648   0.8891  -7.7847   10.920   4.5978   16.617 -17.1954   14.487   3.2656   1.4058   2.2640   1.0891 1.001614 1.778286 
1 1 1  -38   15    6 o   5.2984   1.0606   36.214   12.251   24.906   18.799   44.563   16.153   4.5072   1.6273   6.0896   1.3606 -1.582316 2.121135 
1 1 1  -38   15    7 o   6.0724   1.0777   46.136   13.126   52.341   18.842   40.286   18.295   6.5165   1.4795   5.6283   1.5673 0.8882031 2.155340 
1 1 1  -38   15    8 o   11.440   0.7037  142.945   16.078  135.836   22.840  149.928   22.637   11.128   1.0263   11.753   0.9630 -0.6251745 1.407357 
1 1 1  -37    0    1 f   7.8210   1.3837   74.804   18.711   79.505   27.225   70.596   25.759   8.1023   1.9365   7.5397   1.9770 -0.000000 0.000000 
1 1 1  -37    0    2 o   5.5010   1.6213   46.008   17.978   42.377   27.181   48.832   23.971   5.1575   2.3868   5.8445   2.1948 -0.000000 0.000000 
1 1 1  -37    0    3 o   2.7900   1.2476   1.8895   15.926 -14.1828   24.378   13.857   21.036   2.3466   1.6104   3.2334   1.9059 -0.000000 0.000000 
1 1 1  -37    0    4 o   7.0418   1.3650   63.569   18.467  104.053   27.783   31.522   24.719   9.6645   1.5590   4.4191   2.2410 -0.000000 0.000000 
1 1 1  -37    0    5 o   7.5760   1.3721   70.392   17.959   75.734   26.213   65.666   24.654   7.9092   1.9116   7.2429   1.9689 -0.000000 0.000000 
1 1 1  -37    0    6 o   3.5749   1.4028   14.069   16.104   33.656   24.424  -0.9961   21.420   4.5800   2.2455   2.5699   1.6819 -0.000000 0.000000 
1 1 1  -37    0    7 o   11.867   0.9969  157.459   21.172  119.758   32.015  186.762   28.225   10.333   1.6832   13.401   1.0687 -0.000000 0.000000 
1 1 1  -37    0    8 o   2.5563   1.1888  -2.0034   15.211   0.5670   23.215  -3.9370   20.135   2.7266   1.7725   2.3861   1.5848 -0.000000 0.000000 
1 1 1  -37    0    9 o   11.743   0.9464  149.133   21.033  136.323   31.655  159.259   28.145   11.181   1.4895   12.305   1.1678 -0.000000 0.000000 
1 1 1  -37    0   10 o   10.945   0.9798  127.764   20.236  152.560   30.552  108.386   27.009   11.953   1.3190   9.9364   1.4491 -0.000000 0.000000 
1 1 1  -37    0   11 o   9.1192   1.3133  106.172   19.148   64.492   29.083  138.061   25.439   6.7919   2.3678   11.447   1.1369 -0.000000 0.000000 
1 1 1  -37    0   12 o   5.5454   1.4649   45.778   16.012   34.406   25.568   53.116   20.537   4.5996   2.2903   6.4912   1.8273 -0.000000 0.000000 
1 1 1  -37    0   13 o   5.2937   1.4901   38.541   15.644   57.508   25.353   26.878   19.881   6.4784   2.1876   4.1091   2.0240 -0.000000 0.000000 
1 1 1  -37    0   14 o   2.2071   1.0351 -22.2995   12.434   13.820   19.742 -46.0521   16.009   3.1744   1.8580   1.2399   0.9128 -0.000000 0.000000 
1 1 1  -37    0   15 o   10.821   0.9977  131.660   19.180  108.971   30.036  147.281   24.923   9.7916   1.6830   11.850   1.0718 -0.000000 0.000000 
1 1 1  -37    0   16 o   5.0568   1.4191   36.555   15.167   54.445   22.698   22.123   20.387   6.3935   2.0192   3.7201   1.9946 -0.000000 0.000000 
1 1 1  -37    0   17 o   12.453   0.8997  160.657   21.403  191.493   34.956  142.163   27.070   13.362   1.3389   11.545   1.2022 -0.000000 0.000000 
1 1 1  -37    0   18 o   7.9221   1.3373   70.902   18.153  122.451   30.957   43.890   22.410   10.423   1.5964   5.4217   2.1459 -0.000000 0.000000 
1 1 1  -37    0   19 o   4.4870   1.5448   28.636   15.884   49.421   28.127   18.902   19.248   5.5246   2.4304   3.4494   1.9077 -0.000000 0.000000 
1 1 1  -37    0   20 o   6.0776   1.3711   57.705   16.552   31.388   28.766   70.730   20.237   4.2787   2.3445   7.8765   1.4224 -0.000000 0.000000 
1 1 1  -37    0   21 o   3.1479   1.3525   11.013   14.685   19.817   26.544   7.1295   17.628   3.6216   2.1380   2.6743   1.6569 -0.000000 0.000000 
1 1 1  -37    0   22 o   2.6162   1.1971   3.3865   13.278   1.6551   26.005   3.9971   15.444   2.8406   1.8571   2.3918   1.5113 -0.000000 0.000000 
1 1 1  -37    0   23 o   3.3872   1.3524   18.123   14.629   6.6543   26.135   23.356   17.654   3.0108   1.9278   3.7636   1.8972 -0.000000 0.000000 
1 1 1  -37    0   24 o   4.3596   1.5197   30.348   14.913   39.110   26.881   26.452   17.924   4.7130   2.3481   4.0063   1.9298 -0.000000 0.000000 
1 1 1  -37    0   25 o   1.7094   0.8735 -27.9474   13.282 -30.2017   23.909 -26.9411   15.974   1.9379   1.3827   1.4810   1.0680 -0.000000 0.000000 
1 1 1  -37    0   26 o   2.6924   1.2226   5.2449   13.993   5.0755   25.485   5.3180   16.743   2.8851   1.8686   2.4997   1.5770 -0.000000 0.000000 
1 1 1  -37    0   27 o   3.1598   1.3680   10.040   14.546   27.253   28.502   3.9779   16.914   3.8884   2.2515   2.4313   1.5544 -0.000000 0.000000 
1 1 1  -37    0   28 o   3.4665   1.2149   18.438   14.698 -35.4071   31.261   33.719   16.653   2.2149   1.5804   4.7181   1.8455 -0.000000 0.000000 
1 1 1  -37    1    1 o   17.546   0.5726  315.863   20.090  309.669   28.406  322.061   28.418   17.370   0.8177   17.723   0.8017 -0.3529263 1.145150 
1 1 1  -37    1    2 o   5.9224   0.9720   38.849   12.497   61.828   17.669   15.847   17.677   7.6679   1.1521   4.1769   1.5657 3.491000 1.943928 
1 1 1  -37    1    3 o   2.9642   0.9331  -4.0192   11.157  -4.4257   15.792  -3.6141   15.766   2.9479   1.3157   2.9804   1.3234 -0.3246236E-01 1.866183 
1 1 1  -37    1    4 o   7.2149   0.8993   56.016   12.577   45.882   17.407   67.085   18.192   6.4336   1.3932   7.9962   1.1376 -1.562662 1.798597 
1 1 1  -37    1    5 o   7.7260   0.8284   62.827   12.790   60.713   18.188   64.895   17.991   7.5885   1.1984   7.8635   1.1439 -0.2750111 1.656711 
1 1 1  -37    1    6 o   9.9645   0.7049  103.633   13.903  120.080   19.657   87.168   19.667   10.790   0.9108   9.1387   1.0760 1.651696 1.409782 
1 1 1  -37    1    7 o   10.817   0.6816  122.643   14.411   93.529   20.342  151.980   20.419   9.4664   1.0744   12.167   0.8391 -2.700525 1.363278 
1 1 1  -37    1    8 o   11.792   0.6293  143.590   14.658  172.680   21.094  116.430   20.383   12.979   0.8127   10.605   0.9610 2.373164 1.258510 
1 1 1  -37    1    9 o   6.0325   0.9187   40.840   11.913   68.673   16.822   12.833   16.875   8.1211   1.0357   3.9438   1.5177 4.177273 1.837404 
1 1 1  -37    1   10 f   8.5848   0.7536   77.975   12.694   62.077   18.128   93.270   17.781   7.6729   1.1813   9.4967   0.9362 -1.823841 1.507271 
1 1 1  -37    1   11 o   11.460   0.6313  135.928   14.365  155.253   20.420  116.995   20.212   12.293   0.8305   10.627   0.9509 1.665505 1.262558 
1 1 1  -37    1   12 o   8.2754   0.7471   71.733   12.336   67.757   17.694   75.493   17.206   8.0365   1.1009   8.5143   1.0104 -0.4778719 1.494290 
1 1 1  -37    1   13 o   13.705   0.5675  192.508   15.530  208.507   22.450  177.826   21.506   14.257   0.7873   13.154   0.8175 1.103532 1.134980 
1 1 1  -37    1   14 o   6.8721   0.8550   50.777   11.462   45.105   15.904   56.905   16.532   6.3970   1.2877   7.3472   1.1251 -0.9502525 1.709942 
1 1 1  -37    1   15 o   4.5327   1.0327   22.309   10.792   26.955   15.130   17.497   15.397   4.9046   1.4448   4.1608   1.4760 0.7438397 2.065371 
1 1 1  -37    1   16 o   4.4138   1.0260   21.073   10.486   19.320   14.550   22.968   15.125   4.2618   1.4386   4.5657   1.4632 -0.3039513 2.051921 
1 1 1  -37    1   17 o   2.3491   0.7883 -15.6864   10.012 -11.3743   14.398 -19.7227   13.930   2.5058   1.1690   2.1925   1.0580 0.3133771 1.576684 
1 1 1  -37    1   18 o   5.7542   1.0069   38.020   11.528   38.999   16.271   37.033   16.336   5.8355   1.4099   5.6729   1.4379 0.1625595 2.013829 
1 1 1  -37    1   19 o   4.7879   1.0137   25.767   10.719   33.799   15.518   18.439   14.822   5.4152   1.4166   4.1607   1.4504 1.254586 2.027430 
1 1 1  -37    1   20 o   9.2037   0.6864   89.506   12.601   84.472   18.088   94.253   17.565   8.9308   1.0127   9.4767   0.9267 -0.5459843 1.372730 
1 1 1  -37    1   21 f   6.3732   0.8989   46.855   11.403   21.925   15.944   72.957   16.314   4.4389   1.5059   8.3075   0.9819 -3.868584 1.797714 
1 1 1  -37    1   22 o   10.175   0.6347  108.626   12.913  105.794   17.959  111.657   18.579   10.040   0.8944   10.311   0.9010 -0.2708445 1.269500 
1 1 1  -37    1   23 o   4.0255   1.0189   17.208   10.409   18.263   14.612   16.120   14.832   4.1015   1.4395   3.9494   1.4424 0.1520162 2.037821 
1 1 1  -37    1   24 o   3.2622   0.9329   6.2058   9.8153   13.427   13.775  -1.2412   13.989   3.6902   1.3824   2.8342   1.2531 0.8559639 1.865820 
1 1 1  -37    1   25 o   3.9022   0.9862   14.429   10.543   3.1905   14.724   26.252   15.102   3.1066   1.3300   4.6977   1.4564 -1.591089 1.972305 
1 1 1  -37    1   26 o   2.5943   0.8335  -5.5804   9.5474 -10.6926   13.528  -0.5071   13.476   2.3857   1.1195   2.8028   1.2351 -0.4171650 1.666907 
1 1 1  -37    1   27 o   2.1714   0.7354 -16.3983   9.2554 -24.3171   13.151  -8.6273   13.028   1.9474   0.9585   2.3955   1.1157 -0.4480757 1.470867 
1 1 1  -37    1   28 o   8.4586   0.7379   78.809   12.445   85.382   17.617   72.262   17.583   8.8455   0.9958   8.0716   1.0892 0.7739201 1.475803 
1 1 1  -37    2    1 o   7.3715   0.9429   60.295   13.267   79.882   18.811   40.908   18.715   8.7382   1.0763   6.0047   1.5484 2.733533 1.885730 
1 1 1  -37    2    2 o   5.6113   1.0590   35.485   12.402   45.135   17.487   25.720   17.591   6.3666   1.4105   4.8561   1.5800 1.510583 2.117970 
1 1 1  -37    2    3 o   4.0809   1.0665   15.408   11.514   16.192   16.633   14.687   15.955   4.1489   1.5257   4.0128   1.4908 0.1360340 2.133087 
1 1 1  -37    2    4 o   14.312   0.5961  210.495   17.038  196.519   23.982  224.737   24.210   13.820   0.8676   14.803   0.8177 -0.9821768 1.192275 
1 1 1  -37    2    5 f   7.4135   0.8750   59.020   12.555   69.488   18.028   49.160   17.497   8.1479   1.1063   6.6792   1.3561 1.468721 1.750093 
1 1 1  -37    2    6 o   13.613   0.5985  190.553   16.238  171.089   22.783  210.648   23.150   12.890   0.8838   14.337   0.8073 -1.447095 1.197027 
1 1 1  -37    2    7 o   4.4521   0.9930   18.945   11.020   34.654   15.893   4.3978   15.294   5.5721   1.4215   3.3321   1.3869 2.239990 1.986009 
1 1 1  -37    2    8 o   10.038   0.6877  104.519   13.782  111.579   19.516   97.497   19.464   10.388   0.9393   9.6880   1.0046 0.7004566 1.375313 
1 1 1  -37    2    9 o   4.8210   1.0688   25.476   11.482   27.279   16.271   23.687   16.205   4.9628   1.5069   4.6791   1.5161 0.2836552 2.137580 
1 1 1  -37    2   10 o   5.0461   1.0366   28.411   11.110   26.094   16.115   30.511   15.338   4.8645   1.5039   5.2277   1.4270 -0.3631544 2.073182 
1 1 1  -37    2   11 o   9.3151   0.7172   91.082   13.151  109.333   18.650   73.031   18.547   10.288   0.9063   8.3419   1.1117 1.946509 1.434320 
1 1 1  -37    2   12 o   3.3554   0.9109   0.2622   10.531   20.899   14.791 -20.9532   14.997   4.4195   1.4494   2.2913   1.1037 2.128196 1.821756 
1 1 1  -37    2   13 f   6.6547   0.8924   47.870   11.613   41.755   16.095   54.511   16.774   6.1286   1.3496   7.1808   1.1680 -1.052185 1.784800 
1 1 1  -37    2   14 o   4.2072   1.0103   17.787   10.420   24.975   15.067   11.196   14.427   4.7459   1.4520   3.6684   1.4054 1.077438 2.020698 
1 1 1  -37    2   15 o   5.2852   0.9707   31.522   10.852   19.046   15.454   43.656   15.241   4.2755   1.4815   6.2949   1.2546 -2.019351 1.941403 
1 1 1  -37    2   16 o   3.2934   0.9265   3.9878   10.071   15.827   14.008  -8.6789   14.489   3.9668   1.4077   2.6201   1.2048 1.346696 1.852905 
1 1 1  -37    2   17 o   5.5365   0.8951   34.582   10.926   56.737   15.327   11.691   15.579   7.3304   1.0454   3.7426   1.4532 3.587777 1.790203 
1 1 1  -37    2   18 o   3.9186   0.9931   14.460   10.454   5.2576   15.054   23.030   14.527   3.3078   1.3763   4.5293   1.4322 -1.221502 1.986271 
1 1 1  -37    2   19 o   8.0219   0.7691   68.659   12.332   65.556   17.321   71.848   17.562   7.8295   1.1061   8.2143   1.0690 -0.3847489 1.538279 
1 1 1  -37    2   20 o   4.4329   1.0325   21.786   10.718   17.615   15.089   26.034   15.226   4.1013   1.4605   4.7644   1.4600 -0.6631031 2.065043 
1 1 1  -37    2   21 o   4.0079   0.9703   14.623   10.655   28.855   14.845  -0.4954   15.301   4.9961   1.4192   3.0197   1.3237 1.976319 1.940679 
1 1 1  -37    2   22 o   9.8849   0.6622  103.517   12.986   89.281   18.383  117.699   18.348   9.1657   1.0028   10.604   0.8651 -1.438461 1.324432 
1 1 1  -37    2   23 o   12.565   0.5816  164.971   14.600  164.225   20.181  165.790   21.149   12.547   0.8042   12.583   0.8404 -0.3569889E-01 1.163199 
1 1 1  -37    2   24 o   4.3744   1.0154   21.939   10.381   17.709   14.663   26.190   14.700   4.0355   1.4394   4.7133   1.4326 -0.6778049 2.030805 
1 1 1  -37    2   25 o   4.7944   0.8444   23.789   10.551  -2.4999   15.010   49.473   14.836   2.8601   1.2792   6.7286   1.1024 -3.868452 1.688705 
1 1 1  -37    2   26 o   3.2072   0.9436   6.0165   10.015   7.3440   14.312   4.7429   14.018   3.2925   1.3533   3.1218   1.3154 0.1706228 1.887247 
1 1 1  -37    2   27 o   3.7058   0.9257   10.153   10.379  -8.7407   14.773   28.569   14.586   2.5661   1.1928   4.8455   1.4161 -2.279310 1.851474 
1 1 1  -37    2   28 o   4.4796   1.0088   23.753   10.457   32.178   15.304   16.374   14.322   5.1082   1.4374   3.8509   1.4158 1.257326 2.017566 
1 1 1  -37    3    1 o   11.464   0.6610  136.146   15.142  138.656   21.103  133.483   21.739   11.582   0.9110   11.345   0.9581 0.2376595 1.322077 
1 1 1  -37    3    2 o   6.0906   0.9714   40.631   12.271   22.000   16.948   61.159   17.789   4.5648   1.5525   7.6164   1.1678 -3.051661 1.942713 
1 1 1  -37    3    3 o   13.202   0.6142  179.462   16.147  158.622   22.525  201.492   23.160   12.395   0.9086   14.008   0.8267 -1.612892 1.228401 
1 1 1  -37    3    4 o   13.880   0.6007  198.053   16.675  196.820   23.484  199.307   23.680   13.837   0.8486   13.923   0.8504 -0.8636093E-01 1.201388 
1 1 1  -37    3    5 o   9.6462   0.7273   97.925   13.797  116.607   19.398   78.798   19.629   10.628   0.9126   8.6640   1.1328 1.964330 1.454634 
1 1 1  -37    3    6 f   5.0618   0.9513   26.714   11.692   49.785   16.385   2.7745   16.690   6.7607   1.2581   3.3630   1.4272 3.397717 1.902521 
1 1 1  -37    3    7 o   6.4391   0.9452   46.170   11.960   57.521   16.524   33.682   17.332   7.4077   1.1154   5.4704   1.5263 1.937204 1.890376 
1 1 1  -37    3    8 o   4.6798   1.0591   23.570   11.384   29.054   16.084   18.065   16.116   5.1044   1.4856   4.2553   1.5100 0.8490958 2.118294 
1 1 1  -37    3    9 o   8.3930   0.7575   73.905   12.658   80.027   17.678   67.463   18.134   8.7721   1.0076   8.0140   1.1314 0.7580853 1.515057 
1 1 1  -37    3   10 o   5.5743   1.0107   34.853   11.325   36.090   15.755   33.530   16.290   5.6848   1.3959   5.4637   1.4620 0.2211695 2.021361 
1 1 1  -37    3   11 o   9.5723   0.6632   94.964   12.682   96.404   17.613   93.415   18.276   9.6567   0.9120   9.4879   0.9631 0.1687336 1.326368 
1 1 1  -37    3   12 o   8.3099   0.7477   72.920   12.282   83.074   17.108   62.118   17.644   8.9462   0.9561   7.6736   1.1497 1.272520 1.495318 
1 1 1  -37    3   13 o   9.8157   0.6835  100.865   13.263  117.531   18.731   84.107   18.783   10.667   0.8779   8.9638   1.0477 1.703642 1.366927 
1 1 1  -37    3   14 o   7.4339   0.7880   58.305   11.703   58.772   16.236   57.800   16.885   7.4745   1.0861   7.3932   1.1419 0.8130169E-01 1.575926 
1 1 1  -37    3   15 o   12.112   0.5932  152.011   14.300  136.550   20.356  167.075   20.093   11.480   0.8866   12.745   0.7883 -1.265150 1.186382 
1 1 1  -37    3   16 o   11.805   0.6080  144.339   14.352  146.791   20.557  142.008   20.045   11.901   0.8637   11.709   0.8560 0.1918316 1.215987 
1 1 1  -37    3   17 o   8.3706   0.7482   74.014   12.453   85.045   18.053   64.000   17.201   8.9874   1.0043   7.7538   1.1092 1.233576 1.496324 
1 1 1  -37    3   18 o   3.9832   0.9711   14.902   10.519   0.7454   15.523   26.923   14.305   3.1100   1.3487   4.8564   1.3975 -1.746379 1.942178 
1 1 1  -37    3   19 o   2.9523   0.9090  -0.8781   10.238   4.6427   14.375  -6.5625   14.586   3.2110   1.3412   2.6937   1.2274 0.5172479 1.818012 
1 1 1  -37    3   20 o   2.9197   0.8954  -1.9674   10.143   7.1664   14.200 -11.4823   14.493   3.3418   1.3578   2.4975   1.1677 0.8442430 1.790837 
1 1 1  -37    3   21 o   7.2290   0.8426   57.465   11.791   48.433   16.483   66.931   16.873   6.5432   1.3053   7.9148   1.0659 -1.371560 1.685228 
1 1 1  -37    3   22 o   3.7782   0.9017   9.2536   10.185   29.873   14.372 -11.5460   14.435   5.0762   1.3796   2.4802   1.1614 2.595942 1.803388 
1 1 1  -37    3   23 o   9.4734   0.6788   95.699   12.751  110.021   18.123   81.659   17.944   10.219   0.8867   8.7279   1.0280 1.491079 1.357571 
1 1 1  -37    3   24 o   7.7575   0.8139   67.207   12.023   82.726   17.082   51.972   16.925   8.7958   0.9710   6.7193   1.3065 2.076434 1.627841 
1 1 1  -37    3   25 f   8.0982   0.7427   71.364   11.920   60.822   16.769   82.132   16.948   7.4439   1.1264   8.7525   0.9682 -1.308565 1.485303 
1 1 1  -37    3   26 o   5.6296   0.8391   34.849   11.313   72.598   16.530   1.5925   15.515   8.1856   1.0097   3.0735   1.3405 5.112082 1.678203 
1 1 1  -37    3   27 o   5.3991   0.9799   34.913   10.704   42.746   15.865   28.369   14.501   5.9733   1.3587   4.8249   1.4125 1.148487 1.959876 
1 1 1  -37    4    1 o   10.366   0.7086  112.200   14.624  100.241   20.677  124.170   20.686   9.7890   1.0561   10.943   0.9452 -1.154005 1.417288 
1 1 1  -37    4    2 o   5.3112   1.0101   31.466   11.943   47.606   16.652   14.370   17.138   6.5762   1.3121   4.0463   1.5361 2.529896 2.020172 
1 1 1  -37    4    3 o   7.9525   0.8120   66.641   12.904   64.110   18.361   69.111   18.138   7.7928   1.1781   8.1123   1.1179 -0.3195553 1.624098 
1 1 1  -37    4    4 o   3.3438   0.9648   2.1745   10.937  -9.3749   15.133   14.803   15.824   2.6784   1.2315   4.0092   1.4856 -1.330785 1.929621 
1 1 1  -37    4    5 o   8.8536   0.7547   81.912   13.363   81.234   18.774   82.609   19.026   8.8174   1.0646   8.8897   1.0701 -0.7231426E-01 1.509462 
1 1 1  -37    4    6 f   7.6838   0.8270   62.222   12.708   61.409   17.834   63.062   18.112   7.6332   1.1682   7.7344   1.1709 -0.1011481 1.653967 
1 1 1  -37    4    7 o   2.6462   0.8504 -11.0078   10.266 -22.2304   14.198   1.2848   14.860   2.1697   1.0521   3.1226   1.3364 -0.9528775 1.700873 
1 1 1  -37    4    8 o   9.6095   0.6929   96.109   13.278   88.975   18.935  103.011   18.624   9.2413   1.0245   9.9777   0.9333 -0.7363691 1.385852 
1 1 1  -37    4    9 o   3.3277   0.9508   2.1823   10.752 -11.1842   15.167   15.687   15.245   2.6147   1.2131   4.0407   1.4644 -1.425926 1.901601 
1 1 1  -37    4   10 o   3.8578   1.0214   13.265   10.660   11.311   15.567   14.991   14.628   3.7575   1.4544   3.9581   1.4345 -0.2005470 2.042809 
1 1 1  -37    4   11 o   3.1966   0.9520   2.4882   10.507   7.1583   14.887  -2.1468   14.831   3.4474   1.3939   2.9458   1.2970 0.5015285 1.903970 
1 1 1  -37    4   12 f   2.5939   0.8407  -8.1074   9.8601  -7.7993   13.648  -8.4439   14.261   2.5729   1.1780   2.6150   1.1998 -0.4207230E-01 1.681417 
1 1 1  -37    4   13 f   2.7916   0.8579  -4.2376   9.4433 -14.2157   13.062   6.6884   13.668   2.2678   1.0750   3.3154   1.3373 -1.047617 1.715848 
1 1 1  -37    4   14 o   10.349   0.6566  111.822   13.435   92.280   18.865  131.933   19.137   9.3939   1.0041   11.304   0.8465 -1.910149 1.313297 
1 1 1  -37    4   15 o   7.5679   0.8006   62.051   11.663   70.492   16.159   52.870   16.851   8.2088   0.9843   6.9270   1.2629 1.281862 1.601138 
1 1 1  -37    4   16 o   4.0557   1.0306   16.154   10.717   20.915   15.779   12.076   14.603   4.3993   1.4980   3.7120   1.4158 0.6872685 2.061225 
1 1 1  -37    4   17 o   5.3532   0.8973   31.653   10.757   52.828   15.310   11.010   15.116   7.0468   1.0863   3.6596   1.4286 3.387179 1.794695 
1 1 1  -37    4   18 o   3.9694   0.9937   15.053   10.118   23.524   15.170   8.2644   13.580   4.5669   1.4655   3.3719   1.3423 1.195070 1.987337 
1 1 1  -37    4   19 o   4.6424   0.9975   23.766   10.783   12.184   15.218   35.447   15.282   3.7291   1.4395   5.5558   1.3813 -1.826662 1.995024 
1 1 1  -37    4   20 o   4.8911   1.0310   27.437   10.977   21.982   15.301   33.221   15.756   4.4341   1.4751   5.3481   1.4407 -0.9139590 2.061938 
1 1 1  -37    4   21 f   4.0241   0.9306   13.273   10.514  -6.0522   14.848   32.705   14.889   2.7315   1.2422   5.3167   1.3860 -2.585209 1.861201 
1 1 1  -37    4   22 o   12.785   0.5737  170.554   14.656  164.805   20.908  176.107   20.549   12.559   0.8324   13.010   0.7897 -0.4514503 1.147415 
1 1 1  -37    4   23 o   3.7239   1.0000   12.744   10.499   7.1048   14.855   18.371   14.841   3.3486   1.3778   4.0993   1.4496 -0.7507205 1.999923 
1 1 1  -37    4   24 o   8.8192   0.7081   83.688   12.475   80.778   17.823   86.483   17.467   8.6509   1.0301   8.9876   0.9717 -0.3367529 1.416144 
1 1 1  -37    4   25 o   4.2759   0.8762   19.100   9.8298  -1.6306   14.331   37.520   13.508   2.8329   1.2597   5.7189   1.2183 -2.886003 1.752448 
1 1 1  -37    4   26 f   5.8171   0.9622   40.370   11.083   48.306   15.827   32.733   15.526   6.4479   1.2725   5.1863   1.4437 1.261652 1.924453 
1 1 1  -37    4   27 o   4.0976   1.0165   15.993   11.012   32.835   17.176   4.2376   14.350   5.1035   1.5479   3.0916   1.3180 2.011932 2.032985 
1 1 1  -37    5    1 o   3.6293   1.0176   7.4998   11.554  -2.2464   16.481   16.921   16.203   3.0964   1.3650   4.1621   1.5095 -1.065681 2.035208 
1 1 1  -37    5    2 o   9.0218   0.7693   85.755   13.738   71.645   19.291  100.277   19.570   8.2315   1.1718   9.8121   0.9972 -1.580549 1.538696 
1 1 1  -37    5    3 o   10.107   0.7041  106.399   14.212   99.573   20.047  113.297   20.151   9.7688   1.0261   10.446   0.9646 -0.6767845 1.408275 
1 1 1  -37    5    4 o   10.236   0.6928  109.055   14.155  115.873   19.914  102.093   20.123   10.574   0.9416   9.8972   1.0166 0.6772909 1.385670 
1 1 1  -37    5    5 o   4.1260   1.0208   15.523   11.067   26.297   15.768   5.0632   15.536   4.8711   1.4844   3.3809   1.4017 1.490181 2.041610 
1 1 1  -37    5    6 f   8.0164   0.8308   68.549   12.670   50.838   17.345   88.814   18.553   6.7960   1.3237   9.2369   1.0043 -2.440894 1.661551 
1 1 1  -37    5    7 o   3.1796   0.9435   0.3690   10.702  -9.8388   15.011   10.922   15.263   2.6460   1.2202   3.7133   1.4394 -1.067243 1.886981 
1 1 1  -37    5    8 f   4.0126   1.0431   14.651   11.046   19.306   16.324   10.719   15.002   4.3433   1.5217   3.6820   1.4271 0.6613266 2.086146 
1 1 1  -37    5    9 o   9.4987   0.7177   95.066   13.426  112.031   18.835   77.542   19.143   10.410   0.9047   8.5878   1.1145 1.821812 1.435489 
1 1 1  -37    5   10 o   7.4392   0.8514   60.856   11.978   45.184   17.254   75.434   16.641   6.3618   1.3945   8.5166   0.9770 -2.154773 1.702702 
1 1 1  -37    5   11 o   5.2400   0.9726   30.213   11.321   12.888   15.937   47.861   16.084   3.8748   1.4788   6.6051   1.2636 -2.730333 1.945137 
1 1 1  -37    5   12 o   5.7714   0.9747   37.235   11.159   44.116   16.113   30.894   15.469   6.3066   1.3199   5.2363   1.4346 1.070265 1.949407 
1 1 1  -37    5   13 o   4.8146   0.9662   26.136   10.491   37.014   14.159   12.894   15.623   5.7824   1.2599   3.8468   1.4651 1.935597 1.932352 
1 1 1  -37    5   14 o   3.7296   0.9621   10.113   10.442   23.283   14.632  -3.5557   14.907   4.5839   1.4356   2.8754   1.2812 1.708474 1.924214 
1 1 1  -37    5   15 o   8.0779   0.7413   68.780   11.969   67.170   16.595   70.526   17.279   7.9830   1.0394   8.1728   1.0571 -0.1898022 1.482513 
1 1 1  -37    5   16 o   5.8445   0.9785   39.313   11.350   31.921   16.414   46.086   15.711   5.2586   1.4917   6.4304   1.2667 -1.171781 1.956940 
1 1 1  -37    5   17 o   8.1534   0.7827   73.709   11.967   55.931   17.612   88.956   16.310   7.0735   1.2925   9.2332   0.8832 -2.159676 1.565467 
1 1 1  -37    5   18 o   3.2553   0.9451   5.4590   10.048   0.1994   14.642   10.141   13.815   2.9997   1.3054   3.5108   1.3670 -0.5110426 1.890149 
1 1 1  -37    5   19 o   2.1489   0.7277 -15.7903   8.9323 -14.0674   12.638 -17.5100   12.626   2.2028   1.0480   2.0949   1.0100 0.1078312 1.455487 
1 1 1  -37    5   20 o   3.7086   0.9471   10.489   10.305   24.401   14.286  -4.6019   14.879   4.6201   1.4139   2.7971   1.2605 1.823003 1.894200 
1 1 1  -37    5   21 o   8.6158   0.7385   79.312   12.595   65.784   17.475   93.938   18.170   7.8102   1.1187   9.4215   0.9643 -1.611294 1.476947 
1 1 1  -37    5   22 o   6.9032   0.8440   52.653   11.410   55.781   16.529   49.805   15.770   7.1562   1.1549   6.6501   1.2310 0.5060415 1.687911 
1 1 1  -37    5   23 o   4.3895   1.0144   22.351   11.596   3.7421   19.171   33.087   14.562   3.4698   1.5018   5.3092   1.3641 -1.839466 2.028796 
1 1 1  -37    5   24 o   3.3716   1.0077   5.9537   11.500   3.0927   18.873   7.6434   14.504   3.4059   1.4821   3.3372   1.3659 0.6871748E-01 2.015497 
1 1 1  -37    5   25 o   7.2016   0.8952   59.715   12.409   53.792   18.523   64.538   16.713   6.7244   1.4218   7.6787   1.0883 -0.9542308 1.790442 
1 1 1  -37    5   26 o   3.6293   1.1428   2.7795   12.840   15.361   30.989   0.1720   14.108   4.3826   1.9031   2.8761   1.2656 1.506536 2.285514 
1 1 1  -37    5   27 o   4.3157   1.2130   19.695   13.304   19.978   32.144   19.637   14.615   4.5302   1.9527   4.1013   1.4396 0.4288964 2.425993 
1 1 1  -37    6    1 o   5.2105   1.0031   29.723   12.016   48.650   16.957   10.634   17.029   6.6258   1.3259   3.7953   1.5055 2.830493 2.006147 
1 1 1  -37    6    2 o   5.1997   0.9733   30.149   11.770   49.464   16.166   8.3604   17.170   6.7214   1.2485   3.6780   1.4935 3.043454 1.946632 
1 1 1  -37    6    3 o   9.5440   0.7365   95.658   13.855   76.632   19.315  115.821   19.884   8.5237   1.1330   10.564   0.9411 -2.040602 1.472914 
1 1 1  -37    6    4 o   4.6299   1.0188   22.073   11.574   36.583   16.185   6.8884   16.557   5.7035   1.4234   3.5563   1.4579 2.147207 2.037538 
1 1 1  -37    6    5 o   6.6558   0.9443   49.125   12.285   60.563   17.223   37.276   17.529   7.5793   1.1362   5.7322   1.5085 1.847025 1.888512 
1 1 1  -37    6    6 f   6.8140   0.9023   50.198   12.022   44.399   16.616   56.569   17.416   6.3214   1.3550   7.3066   1.1918 -0.9851775 1.804570 
1 1 1  -37    6    7 o   11.339   0.6313  132.871   14.307  139.444   20.385  126.490   20.084   11.622   0.8770   11.056   0.9083 0.5655775 1.262556 
1 1 1  -37    6    8 o   3.0847   0.9294  -0.8495   10.562 -10.2825   14.821   8.8863   15.057   2.6061   1.2055   3.5633   1.4150 -0.9572926 1.858890 
1 1 1  -37    6    9 o   9.9635   0.6776  103.222   13.489   97.742   19.042  108.742   19.111   9.6882   0.9827   10.239   0.9332 -0.5506182 1.355242 
1 1 1  -37    6   10 o   6.0781   0.9566   41.105   11.343   46.183   16.379   36.424   15.724   6.4610   1.3123   5.6953   1.3921 0.7656827 1.913137 
1 1 1  -37    6   11 o   15.838   0.5539  257.896   17.517  274.471   24.807  241.410   24.739   16.359   0.7582   15.317   0.8076 1.042565 1.107718 
1 1 1  -37    6   12 o   11.792   0.6032  144.046   14.175  156.783   19.976  131.129   20.117   12.337   0.8096   11.247   0.8943 1.090450 1.206330 
1 1 1  -37    6   13 f   9.6528   0.6673   97.743   12.732  114.274   18.018   81.253   17.995   10.508   0.8573   8.7978   1.0227 1.709987 1.334535 
1 1 1  -37    6   14 o   6.4466   0.8799   45.443   11.106   51.205   15.920   39.981   15.502   6.9304   1.1486   5.9628   1.3333 0.9675760 1.759813 
1 1 1  -37    6   15 o   10.247   0.6536  109.736   13.393  110.915   19.174  108.612   18.716   10.298   0.9310   10.197   0.9178 0.1011448 1.307284 
1 1 1  -37    6   16 o   4.5776   0.9431   22.834   10.423   6.2859   15.178   37.605   14.339   3.3725   1.3907   5.7827   1.2742 -2.410265 1.886192 
1 1 1  -37    6   17 o   4.6587   1.0130   24.712   10.352   24.124   15.110   25.232   14.212   4.6126   1.4608   4.7048   1.4038 -0.9214067E-01 2.026010 
1 1 1  -37    6   18 o   2.7447   0.8480  -4.6651   9.3415   7.0346   13.662 -14.9377   12.802   3.2949   1.3342   2.1946   1.0470 1.100298 1.696016 
1 1 1  -37    6   19 f   5.2577   1.0772   31.879   11.712   34.927   19.140   30.055   14.808   5.4146   1.6322   5.1008   1.4062 0.3138452 2.154401 
1 1 1  -37    6   20 o   12.152   0.6403  157.413   15.294  133.096   22.439  178.510   20.901   11.196   1.0021   13.107   0.7973 -1.910824 1.280590 
1 1 1  -37    6   21 o   4.3340   1.1085   19.662   12.068   24.617   19.586   16.629   15.321   4.6597   1.6634   4.0083   1.4657 0.6514063 2.217067 
1 1 1  -37    6   22 o   2.4163   0.8492 -22.6164   11.144 -48.0837   28.119 -17.8717   12.137   2.8190   1.3902   2.0136   0.9755 0.8054004 1.698339 
1 1 1  -37    6   23 o   9.3963   1.0637  103.371   16.027  103.484   33.186  103.336   18.303   8.9387   1.9141   9.8539   0.9287 -0.9151955 2.127477 
1 1 1  -37    6   24 o   5.4058   1.1537   23.161   13.059   71.026   27.116   8.7074   14.901   7.3903   1.8413   3.4213   1.3906 3.968918 2.307407 
1 1 1  -37    6   25 o   3.8974   1.1098   14.339   12.888  -5.1046   28.756   19.227   14.417   3.6906   1.6972   4.1043   1.4305 -0.4136343 2.219589 
1 1 1  -37    6   26 o   5.2363   1.2753   33.865   14.002   39.907   33.074   32.546   15.455   5.3280   2.1030   5.1446   1.4434 0.1834507 2.550699 
1 1 1  -37    7    1 o   9.5526   0.7290   95.850   13.912  100.107   19.589   91.518   19.761   9.7794   1.0015   9.3258   1.0595 0.4536829 1.457927 
1 1 1  -37    7    2 o   3.5422   1.0094   8.1252   10.995   8.6301   15.832   7.6548   15.282   3.5911   1.4425   3.4932   1.4123 0.9782219E-01 2.018798 
1 1 1  -37    7    3 o   11.212   0.6724  132.254   14.819  158.024   20.846  105.928   21.070   12.376   0.8422   10.048   1.0485 2.328001 1.344862 
1 1 1  -37    7    4 o   3.2430   0.9699   2.5064   10.927  -1.5005   15.194   6.7991   15.727   3.0045   1.3180   3.4815   1.4233 -0.4769752 1.939839 
1 1 1  -37    7    5 o   9.1488   0.7177   87.480   13.132   88.811   18.703   86.185   18.442   9.2177   1.0145   9.0800   1.0156 0.1376982 1.435481 
1 1 1  -37    7    6 o   11.423   0.6315  135.055   14.420  140.495   20.482  129.710   20.304   11.657   0.8785   11.189   0.9073 0.4685545 1.262952 
1 1 1  -37    7    7 o   8.3637   0.7671   73.317   12.798   66.413   17.584   81.092   18.663   7.9378   1.1076   8.7896   1.0616 -0.8518014 1.534238 
1 1 1  -37    7    8 o   4.7941   1.0457   25.351   11.185   19.744   15.676   31.167   15.964   4.3381   1.4928   5.2501   1.4648 -0.9119987 2.091428 
1 1 1  -37    7    9 o   7.4068   0.8026   58.129   11.867   55.646   17.025   60.476   16.551   7.2377   1.1762   7.5758   1.0923 -0.3381000 1.605169 
1 1 1  -37    7   10 o   4.5987   0.9580   20.515   11.065   1.5224   15.412   40.716   15.895   3.1666   1.3583   6.0308   1.3513 -2.864148 1.915991 
1 1 1  -37    7   11 o   4.9980   0.7597   22.017   10.763   60.187   15.062 -17.8109   15.386   7.5841   0.9930   2.4118   1.1499 5.172293 1.519319 
1 1 1  -37    7   12 o   2.4513   0.8036  -9.6412   9.4036  -8.0235   13.260 -11.2779   13.338   2.5090   1.1533   2.3937   1.1195 0.1152871 1.607272 
1 1 1  -37    7   13 o   8.7614   0.7212   81.101   12.503   67.412   17.506   95.356   17.864   7.9686   1.0985   9.5541   0.9349 -1.585512 1.442433 
1 1 1  -37    7   14 o   4.1601   0.9929   18.603   9.8491   20.783   13.665   16.247   14.208   4.3359   1.3909   3.9844   1.4174 0.3514860 1.985850 
1 1 1  -37    7   15 o   2.8484   0.9158 -13.0425   11.097   5.9947   18.887 -23.0774   13.713   3.6232   1.5268   2.0736   1.0119 1.549567 1.831666 
1 1 1  -37    7   16 o   3.7701   1.0596   10.781   11.534   14.475   19.325   8.7369   14.375   4.0837   1.6089   3.4565   1.3794 0.6272109 2.119299 
1 1 1  -37    7   17 o   6.3797   1.1118   55.037   13.657   26.771   29.373   62.833   15.426   5.0522   1.9858   7.7071   1.0007 -2.654881 2.223693 
1 1 1  -37    7   18 o   10.160   0.8996  108.753   15.894  122.290   32.033  104.332   18.307   10.352   1.5473   9.9694   0.9182 0.3821840 1.799182 
1 1 1  -37    7   19 o   9.5301   0.8765   83.385   15.017  141.595   30.671   65.033   17.222   11.281   1.3594   7.7791   1.1069 3.502006 1.753086 
1 1 1  -37    7   20 o   5.3145   1.1911   34.829   13.141   24.946   30.287   37.121   14.586   4.9352   1.9907   5.6938   1.3083 -0.7585402 2.382152 
1 1 1  -37    7   21 o   8.5247   1.1359   81.119   15.673   96.387   34.064   77.019   17.653   8.5812   2.0186   8.4682   1.0423 0.1129980 2.271806 
1 1 1  -37    7   22 o   5.2814   1.1141   38.288   13.794   6.7355   29.972   46.767   15.538   4.1655   1.8384   6.3974   1.2592 -2.231967 2.228260 
1 1 1  -37    7   23 o   3.5944   1.1070   5.9476   13.200  -3.3691   28.967   8.3893   14.829   3.7868   1.7270   3.4019   1.3854 0.3848970 2.214075 
1 1 1  -37    7   24 o   4.9263   1.0346   24.926   11.854   49.688   19.122   9.4731   15.106   6.3813   1.5200   3.4713   1.4039 2.909999 2.069162 
1 1 1  -37    7   25 o   7.7570   0.8544   67.195   12.778   84.127   19.322   54.033   17.036   8.7189   1.1080   6.7950   1.3009 1.923903 1.708837 
1 1 1  -37    7   26 o   2.9172   0.9071  -0.2744   10.513  -8.3876   16.018   5.8651   13.934   2.6865   1.2465   3.1479   1.3181 -0.4613655 1.814152 
1 1 1  -37    8    1 o   4.7488   1.0035   24.363   11.472   8.0867   16.512   39.550   15.950   3.5882   1.4617   5.9095   1.3753 -2.321342 2.006991 
1 1 1  -37    8    2 o   3.5093   1.0008   6.8635   11.166   14.183   15.726  -0.5799   15.858   3.9228   1.4755   3.0957   1.3526 0.8270388 2.001636 
1 1 1  -37    8    3 o   2.8540   0.8887  -6.9193   10.651   6.8434   14.950 -21.1048   15.178   3.4120   1.3905   2.2961   1.1071 1.115932 1.777359 
1 1 1  -37    8    4 o   6.1886   1.0020   43.765   12.257   33.586   17.505   53.554   17.167   5.4106   1.5425   6.9666   1.2792 -1.555962 2.003930 
1 1 1  -37    8    5 o   4.1970   0.8972   12.249   11.057   38.621   15.389 -15.8947   15.898   5.8705   1.3402   2.5235   1.1932 3.347018 1.794381 
1 1 1  -37    8    6 o   11.717   0.6306  142.354   14.776  139.987   20.664  144.830   21.138   11.619   0.8892   11.816   0.8945 -0.1967840 1.261267 
1 1 1  -37    8    7 f   9.2059   0.7214   89.382   13.118   73.552   18.464  105.518   18.641   8.3399   1.1069   10.072   0.9254 -1.731974 1.442803 
1 1 1  -37    8    8 o   9.0291   0.7211   85.606   13.010   88.909   18.302   82.232   18.497   9.2163   0.9929   8.8418   1.0460 0.3744593 1.442183 
1 1 1  -37    8    9 o   10.002   0.6745  104.531   13.458   95.911   18.975  113.257   19.091   9.5694   0.9914   10.434   0.9148 -0.8644886 1.349030 
1 1 1  -37    8   10 o   6.4560   0.9977   47.837   12.599   39.638   19.637   53.573   16.426   5.8239   1.6245   7.0881   1.1587 -1.264125 1.995420 
1 1 1  -37    8   11 o   5.8823   0.9668   35.428   12.262   65.318   19.253   15.032   15.904   7.7839   1.2367   3.9807   1.4865 3.803205 1.933687 
1 1 1  -37    8   12 o   4.6661   1.0493   20.777   11.810   40.222   18.552   7.5279   15.313   5.8695   1.5554   3.4627   1.4088 2.406822 2.098529 
1 1 1  -37    8   13 o   3.3944   1.0030  -3.6036   11.457   20.126   20.220 -14.8264   13.905   4.4602   1.6740   2.3286   1.1054 2.131542 2.006032 
1 1 1  -37    8   14 f   4.0239   1.0948   7.6731   11.747   31.409   22.700  -1.0076   13.728   5.1914   1.7958   2.8564   1.2529 2.335039 2.189648 
1 1 1  -37    8   15 o   4.3341   1.1637   18.903   12.893   9.0659   28.016   21.546   14.522   4.2715   1.8318   4.3967   1.4358 -0.1251979 2.327441 
1 1 1  -37    8   16 o   4.7692   1.1747   12.243   12.923   53.977   27.471   0.3831   14.645   6.5314   1.9524   3.0071   1.3070 3.524276 2.349479 
1 1 1  -37    8   17 o   9.8219   1.0012  112.312   15.650  100.585   31.800  116.061   17.978   9.0945   1.8119   10.549   0.8521 -1.454905 2.002306 
1 1 1  -37    8   18 o   6.6399   1.1595   48.997   13.349   60.999   28.454   45.610   15.115   6.8965   1.9668   6.3834   1.2285 0.5130320 2.318946 
1 1 1  -37    8   19 o   4.1969   1.1116   18.624   12.664  -7.2099   29.311   24.554   14.043   3.7747   1.7275   4.6191   1.3993 -0.8443961 2.223172 
1 1 1  -37    8   20 o   5.9801   0.9772   36.482   12.128   67.873   20.196   18.778   15.167   7.8107   1.2928   4.1495   1.4657 3.661213 1.954381 
1 1 1  -37    8   21 f   5.3212   1.1027   34.282   12.314   34.360   19.851   34.233   15.700   5.2757   1.6748   5.3668   1.4350 -0.9110069E-01 2.205453 
1 1 1  -37    8   22 o   3.5748   0.9811  -3.1954   11.501   30.727   19.400 -21.5792   14.282   5.0007   1.6608   2.1488   1.0450 2.851963 1.962236 
1 1 1  -37    8   23 o   4.2028   1.0706   19.975   11.536   15.814   18.579   22.585   14.717   4.0165   1.5791   4.3892   1.4460 -0.3727522 2.141163 
1 1 1  -37    8   24 o   3.3639   0.9947   6.8435   11.336  -0.2697   18.298   11.274   14.441   3.1958   1.4221   3.5320   1.3911 -0.3362708 1.989301 
1 1 1  -37    8   25 o   4.5795   1.0788   25.978   11.544   22.870   18.855   27.841   14.600   4.3862   1.6223   4.7728   1.4226 -0.3865471 2.157688 
1 1 1  -37    9    1 o   3.7401   1.0237   10.348   11.355   1.7498   15.790   19.557   16.342   3.1839   1.3705   4.2963   1.5209 -1.112465 2.047309 
1 1 1  -37    9    2 o   8.7773   0.7721   82.534   13.327   65.745   18.739   99.717   18.957   7.8129   1.1992   9.7418   0.9730 -1.928940 1.544291 
1 1 1  -37    9    3 o   4.2108   0.9542   13.629   11.248  -7.7869   15.607   36.776   16.225   2.7585   1.2618   5.6630   1.4317 -2.904458 1.908401 
1 1 1  -37    9    4 o   3.8401   1.0320   12.972   11.099   17.384   15.511   8.3434   15.889   4.1252   1.4795   3.5551   1.4391 0.5701313 2.063959 
1 1 1  -37    9    5 o   6.3024   0.9108   46.086   12.137   13.627   17.147   78.680   17.183   3.9508   1.5272   8.6539   0.9928 -4.703053 1.821551 
1 1 1  -37    9    6 o   2.9783   0.9444  -4.1979   11.542  -6.4884   17.939  -2.5799   15.078   3.0310   1.3733   2.9256   1.2969 0.1053917 1.888863 
1 1 1  -37    9    7 o   6.1628   1.0370   43.651   12.547   42.863   18.820   44.281   16.835   6.0733   1.5455   6.2523   1.3830 -0.1790032 2.073969 
1 1 1  -37    9    8 o   4.7967   1.1325   17.588   12.734   47.377   23.642   5.4143   15.113   6.2638   1.7949   3.3295   1.3816 2.934291 2.265090 
1 1 1  -37    9    9 o   6.0647   1.1076   38.540   12.925   59.241   23.208   29.233   15.562   7.0782   1.6669   5.0513   1.4588 2.026948 2.215101 
1 1 1  -37    9   10 o   7.2292   1.0398   55.177   13.814   76.338   24.684   45.529   16.668   8.1151   1.5777   6.3433   1.3550 1.771806 2.079664 
1 1 1  -37    9   11 o   6.6182   1.0800   47.943   13.312   61.282   23.618   41.733   16.115   7.1786   1.6755   6.0579   1.3631 1.120702 2.159935 
1 1 1  -37    9   12 o   7.8701   1.0089   65.766   14.546   82.267   26.386   58.561   17.435   8.3712   1.6346   7.3690   1.1830 1.002195 2.017790 
1 1 1  -37    9   13 o   9.0680   0.9063   92.280   14.560   85.814   25.842   95.287   17.623   8.6033   1.5593   9.5327   0.9243 -0.9294157 1.812664 
1 1 1  -37    9   14 o   6.4598   1.0886   54.336   13.917   30.309   25.789   64.209   16.531   5.1552   1.8991   7.7643   1.0645 -2.609072 2.177112 
1 1 1  -37    9   15 o   5.1229   1.0578   26.413   11.951   48.948   19.764   13.424   15.006   6.4480   1.5514   3.7978   1.4384 2.650219 2.115642 
1 1 1  -37    9   16 o   7.3811   0.8908   58.518   12.691   69.820   20.416   51.400   16.202   7.9764   1.2798   6.7858   1.2395 1.190689 1.781644 
1 1 1  -37    9   17 o   5.4055   1.0123   28.780   11.647   57.514   19.757   13.475   14.420   7.0499   1.4497   3.7610   1.4133 3.288865 2.024552 
1 1 1  -37    9   18 o   7.6458   0.8871   67.220   12.438   56.687   20.266   73.585   15.753   6.9472   1.5023   8.3444   0.9439 -1.397201 1.774220 
1 1 1  -37    9   19 f   11.634   0.6501  140.821   14.939  157.297   23.446  129.561   19.383   12.167   0.9635   11.101   0.8730 1.066036 1.300188 
1 1 1  -37    9   20 o   5.1449   1.0592   32.661   11.666   25.280   19.463   36.801   14.575   4.6588   1.6587   5.6310   1.3176 -0.9721699 2.118316 
1 1 1  -37    9   21 o   5.9617   1.0385   41.308   12.005   49.230   19.713   36.638   15.136   6.3484   1.5630   5.5749   1.3678 0.7735190 2.076952 
1 1 1  -37    9   22 o   3.7970   1.0562   13.463   11.587   11.881   18.869   14.421   14.681   3.8171   1.5596   3.7770   1.4246 0.4011679E-01 2.112329 
1 1 1  -37    9   23 o   6.7238   0.9990   53.618   12.717   55.201   20.543   52.634   16.192   6.6831   1.5646   6.7644   1.2427 -0.8129740E-01 1.998021 
1 1 1  -37    9   24 o   4.8021   1.0544   26.564   11.601   41.455   17.917   15.816   15.223   5.7553   1.5302   3.8489   1.4509 1.906412 2.108723 
1 1 1  -37    9   25 o   3.9587   1.0364   12.699   12.491   32.040   17.895  -5.6815   17.445   5.0153   1.5899   2.9020   1.3298 2.113329 2.072717 
1 1 1  -37   10    1 o   5.9234   1.0915   40.642   13.015   47.469   19.735   35.387   17.314   6.3491   1.5643   5.4976   1.5225 0.8514977 2.182905 
1 1 1  -37   10    2 o   6.9630   1.0045   56.197   13.568   45.981   20.543   64.102   18.070   6.2135   1.6320   7.7124   1.1715 -1.498954 2.008948 
1 1 1  -37   10    3 o   2.8433   0.8975  -8.4801   11.454 -29.4188   17.991   5.7917   14.853   2.3695   1.1568   3.3171   1.3725 -0.9476023 1.795028 
1 1 1  -37   10    4 o   12.525   0.7523  157.281   17.902  198.285   31.818  138.288   21.655   13.571   1.1723   11.478   0.9433 2.092739 1.504674 
1 1 1  -37   10    5 o   5.7322   1.1376   41.463   13.984   24.819   24.854   49.173   16.916   4.8589   1.8486   6.6055   1.3265 -1.746617 2.275274 
1 1 1  -37   10    6 o   3.2379   1.0011  -3.5317   11.899   10.401   20.327 -10.7957   14.677   3.9292   1.6136   2.5466   1.1854 1.382602 2.002237 
1 1 1  -37   10    7 o   8.9694   1.0191   95.711   15.858   76.589   27.877  104.860   19.282   7.9540   1.7950   9.9849   0.9656 -2.030906 2.038233 
1 1 1  -37   10    8 o   5.1464   1.1418   32.197   13.262   19.728   24.460   37.389   15.783   4.5830   1.8087   5.7098   1.3942 -1.126749 2.283675 
1 1 1  -37   10    9 o   8.4753   0.9095   73.773   14.331   92.131   26.547   66.223   17.025   9.0673   1.4639   7.8833   1.0798 1.184082 1.819038 
1 1 1  -37   10   10 o   3.1308   0.9835  -2.0842   11.466   1.1697   20.481  -3.5696   13.838   3.5161   1.5366   2.7454   1.2281 0.7706702 1.967066 
1 1 1  -37   10   11 o   3.9571   1.0119   14.994   11.038   3.3969   16.905   23.613   14.575   3.3473   1.4288   4.5669   1.4332 -1.219649 2.023763 
1 1 1  -37   10   12 o   5.2813   1.0792   31.903   11.922   37.891   18.596   27.724   15.535   5.6591   1.5817   4.9034   1.4688 0.7556968 2.158476 
1 1 1  -37   10   13 o   5.4606   0.9953   32.952   11.576   52.112   17.455   17.911   15.466   6.7872   1.3334   4.1341   1.4779 2.653137 1.990530 
1 1 1  -37   10   14 o   7.2427   0.9444   62.615   12.669   43.432   19.974   75.526   16.387   6.0261   1.6216   8.4593   0.9686 -2.433162 1.888896 
1 1 1  -37   10   15 o   3.3518   0.9814  -0.3518   10.766   18.810   18.715  -9.8299   13.162   4.2951   1.6108   2.4085   1.1216 1.886678 1.962850 
1 1 1  -37   10   16 o   5.9364   1.0066   42.496   11.802   32.415   20.164   47.749   14.556   5.2053   1.6915   6.6676   1.0916 -1.462353 2.013144 
1 1 1  -37   10   17 o   2.9617   0.9097  -0.4725   10.464 -18.2113   18.847   7.4324   12.582   2.7033   1.2843   3.2201   1.2886 -0.5167084 1.819344 
1 1 1  -37   10   18 o   7.3830   0.8985   59.197   12.755   70.404   20.871   52.517   16.114   7.9353   1.3151   6.8307   1.2245 1.104585 1.796913 
1 1 1  -37   10   19 o   3.6928   1.0332   7.3489   11.421   23.845   19.076  -1.8679   14.258   4.5567   1.6400   2.8289   1.2572 1.727815 2.066469 
1 1 1  -37   10   20 o   4.7080   1.0839   26.151   11.409   27.300   19.130   25.516   14.213   4.7672   1.6485   4.6488   1.4077 0.1184464 2.167782 
1 1 1  -37   10   21 o   4.6344   1.0815   23.411   11.376   35.637   19.174   16.769   14.132   5.3405   1.6386   3.9284   1.4118 1.412068 2.162968 
1 1 1  -37   10   22 o   3.5621   1.0202   8.8142   10.913   17.056   18.421   4.3581   13.546   4.0650   1.5797   3.0591   1.2913 1.005956 2.040314 
1 1 1  -37   10   23 f   7.9790   0.8250   71.135   12.950   72.441   20.202   70.225   16.874   7.9628   1.2685   7.9951   1.0552 -0.3227282E-01 1.650033 
1 1 1  -37   10   24 o   9.4457   0.7989   99.877   14.990   87.390   21.102  112.598   21.299   8.7836   1.2012   10.108   1.0536 -1.324181 1.597795 
1 1 1  -37   11    1 o   7.6077   1.0597   62.033   14.768   84.128   26.433   52.006   17.806   8.4545   1.6223   6.7608   1.3639 1.693672 2.119453 
1 1 1  -37   11    2 o   7.7779   1.0441   64.350   14.865   87.941   26.616   53.656   17.920   8.6756   1.5926   6.8802   1.3505 1.795430 2.088146 
1 1 1  -37   11    3 o   5.7012   1.1955   39.633   14.146   34.362   26.246   41.791   16.793   5.3814   1.9251   6.0210   1.4180 -0.6395440 2.390963 
1 1 1  -37   11    4 o   2.1758   0.7558 -28.8813   11.263 -54.4760   20.450 -17.7373   13.494   2.1620   1.0849   2.1896   1.0527 -0.2761579E-01 1.511691 
1 1 1  -37   11    5 o   8.1375   0.9396   67.791   14.392   89.171   26.217   58.568   17.218   8.9054   1.4720   7.3697   1.1682 1.535637 1.879204 
1 1 1  -37   11    6 o   3.8766   1.0406   13.475   11.565   4.4334   17.865   19.999   15.174   3.4682   1.4743   4.2849   1.4690 -0.8167017 2.081250 
1 1 1  -37   11    7 o   3.8253   1.0327   10.956   11.424   22.459   17.212   1.9008   15.273   4.5115   1.5635   3.1390   1.3495 1.372451 2.065360 
1 1 1  -37   11    8 o   5.1892   1.0924   30.938   12.012   35.119   18.918   28.114   15.548   5.4433   1.6186   4.9352   1.4673 0.5081081 2.184705 
1 1 1  -37   11    9 o   6.7692   0.9421   52.469   12.326   42.496   18.415   60.564   16.591   6.0160   1.5277   7.5223   1.1028 -1.506312 1.884112 
1 1 1  -37   11   10 o   7.6105   0.8618   63.561   12.633   63.526   19.465   63.587   16.606   7.5026   1.3467   7.7185   1.0757 -0.2158833 1.723576 
1 1 1  -37   11   11 o   6.0780   0.9471   38.487   11.946   69.124   18.993   18.433   15.367   7.9893   1.1887   4.1668   1.4749 3.822466 1.894273 
1 1 1  -37   11   12 o   5.6328   1.0001   38.488   11.449   26.761   18.293   46.040   14.680   4.8221   1.6131   6.4436   1.1827 -1.621548 2.000227 
1 1 1  -37   11   13 o   3.4602   0.9862   3.4835   10.970   19.535   17.475  -6.9570   14.094   4.3006   1.5664   2.6198   1.1986 1.680773 1.972411 
1 1 1  -37   11   14 o   3.3496   1.0022   3.9995   11.177   8.8359   18.611   1.2712   13.978   3.7181   1.5372   2.9811   1.2863 0.7370102 2.004409 
1 1 1  -37   11   15 o   6.3869   0.9738   51.748   12.330   26.692   19.871   67.436   15.723   4.8058   1.6791   7.9680   0.9867 -3.162138 1.947544 
1 1 1  -37   11   16 o   4.8594   1.0122   29.178   11.760   9.2328   19.737   40.156   14.643   3.7832   1.5751   5.9356   1.2717 -2.152308 2.024447 
1 1 1  -37   11   17 o   4.1757   1.0783   18.865   11.573   15.577   19.526   20.645   14.369   4.0847   1.6147   4.2667   1.4297 -0.1820202 2.156689 
1 1 1  -37   11   18 o   11.244   0.6714  132.376   14.848  148.193   23.677  122.123   19.062   11.743   1.0081   10.745   0.8870 0.9982796 1.342813 
1 1 1  -37   11   19 o   4.8380   1.0943   25.124   11.726   41.010   20.106   16.936   14.436   5.7191   1.6601   3.9568   1.4264 1.762352 2.188695 
1 1 1  -37   11   20 f   4.6886   1.0143   27.556   11.381   11.039   19.343   36.301   14.075   3.7950   1.5679   5.5822   1.2870 -1.787235 2.028524 
1 1 1  -37   11   21 o   3.5387   1.0228   9.3350   11.111   12.492   18.433   7.5329   13.926   3.8060   1.5467   3.2714   1.3386 0.5345864 2.045537 
1 1 1  -37   11   22 o   5.0370   1.0704   28.048   11.600   47.033   19.721   18.004   14.344   6.0882   1.5990   3.9858   1.4235 2.102419 2.140846 
1 1 1  -37   11   23 o   6.8007   0.9672   60.378   12.780   31.527   19.684   81.405   16.804   4.9460   1.6732   8.6554   0.9707 -3.709355 1.934409 
1 1 1  -37   12    1 o   3.8502   1.0556   13.276   11.605   14.529   16.750   12.119   16.094   3.9423   1.5133   3.7581   1.4721 0.1842051 2.111212 
1 1 1  -37   12    2 o   5.2695   1.1252   32.768   12.789   34.516   19.255   31.389   17.108   5.3738   1.6410   5.1652   1.5400 0.2085996 2.250408 
1 1 1  -37   12    3 o   5.2699   1.0894   31.425   12.283   42.635   19.007   23.386   16.095   5.9916   1.5680   4.5481   1.5129 1.443463 2.178864 
1 1 1  -37   12    4 o   6.6220   1.0485   50.480   13.483   57.398   20.389   45.104   17.973   7.0216   1.4976   6.2224   1.4680 0.7991796 2.097086 
1 1 1  -37   12    5 o   6.7807   0.9749   50.125   12.938   70.103   20.180   36.182   16.859   8.0031   1.2608   5.5582   1.4873 2.444846 1.949784 
1 1 1  -37   12    6 o   8.4163   0.8834   82.660   13.453   55.201   20.333  104.038   17.941   6.8698   1.5201   9.9628   0.9004 -3.093002 1.766779 
1 1 1  -37   12    7 o   8.3951   0.8083   76.622   13.327   71.506   20.387   80.438   17.611   8.0823   1.2612   8.7078   1.0112 -0.6254320 1.616552 
1 1 1  -37   12    8 o   7.2751   0.9017   56.825   12.661   70.467   20.241   48.056   16.228   8.0217   1.2616   6.5285   1.2886 1.493214 1.803408 
1 1 1  -37   12    9 o   4.8245   1.0781   26.558   11.455   29.155   18.251   24.870   14.714   4.9907   1.6081   4.6583   1.4365 0.3323302 2.156293 
1 1 1  -37   12   10 f   8.1801   0.8023   70.933   13.008   82.048   20.086   62.904   17.071   8.7131   1.1526   7.6470   1.1162 1.066060 1.604508 
1 1 1  -37   12   11 o   8.2511   0.7803   72.706   12.696   76.123   19.823   70.328   16.533   8.3709   1.1840   8.1313   1.0166 0.2395248 1.560574 
1 1 1  -37   12   12 o   5.2211   0.9768   33.152   10.983   18.510   17.129   43.375   14.313   4.2093   1.5482   6.2329   1.1916 -2.023640 1.953640 
1 1 1  -37   12   13 o   7.6459   0.8011   62.137   12.101   70.933   19.000   56.133   15.697   8.0694   1.1773   7.2224   1.0867 0.8470807 1.602166 
1 1 1  -37   12   14 o   7.0986   0.9191   55.955   12.313   59.896   20.406   53.699   15.440   7.1456   1.4767   7.0517   1.0948 0.9384537E-01 1.838250 
1 1 1  -37   12   15 o   3.2639   0.9878   3.8959   10.755   4.6354   19.381   3.5668   12.929   3.5333   1.5196   2.9944   1.2626 0.5389099 1.975699 
1 1 1  -37   12   16 o   4.0136   1.0722   12.753   11.223   28.257   20.340   5.9676   13.456   4.8554   1.6987   3.1718   1.3089 1.683547 2.144492 
1 1 1  -37   12   17 o   3.0425   0.9551  -4.9196   10.652   10.515   19.786 -11.2185   12.640   3.8080   1.5806   2.2771   1.0728 1.530917 1.910241 
1 1 1  -37   12   18 o   4.0308   1.0737   13.653   11.660   28.596   19.741   5.6459   14.450   4.8464   1.6747   3.2152   1.3440 1.631203 2.147315 
1 1 1  -37   12   19 o   5.9335   1.0172   39.298   11.962   60.619   19.623   26.690   15.090   7.1506   1.4222   4.7164   1.4548 2.434181 2.034467 
1 1 1  -37   12   20 o   4.7962   1.0933   27.371   11.648   33.221   19.019   23.859   14.734   5.1256   1.6406   4.4667   1.4455 0.6588955 2.186524 
1 1 1  -37   12   21 o   7.9327   0.8142   69.930   12.623   72.687   20.176   68.157   16.181   7.9729   1.2653   7.8925   1.0251 0.8044910E-01 1.628410 
1 1 1  -37   12   22 o   5.9475   1.0384   41.808   12.298   58.422   19.492   30.820   15.852   6.9183   1.4548   4.9767   1.4820 1.941588 2.076775 
1 1 1  -37   13    1 o   4.1299   1.0626   18.065   11.352   18.415   16.561   17.754   15.592   4.1682   1.5239   4.0916   1.4813 0.7662249E-01 2.125213 
1 1 1  -37   13    2 o   5.0522   1.1183   30.339   12.511   29.989   18.951   30.610   16.657   5.0195   1.6403   5.0849   1.5204 -0.6540251E-01 2.236526 
1 1 1  -37   13    3 o   2.9083   0.9174  -4.0739   11.199 -15.0584   17.511   3.5277   14.567   2.6718   1.2599   3.1448   1.3339 -0.4729593 1.834832 
1 1 1  -37   13    4 f   4.4374   1.0836   22.108   11.597   19.906   18.724   23.479   14.771   4.3466   1.6149   4.5282   1.4454 -0.1816478 2.167301 
1 1 1  -37   13    5 o   4.4686   1.0860   22.534   11.955   16.399   18.389   27.026   15.734   4.1201   1.5846   4.8170   1.4854 -0.6969228 2.172016 
1 1 1  -37   13    6 o   3.6055   0.9940   9.5596   11.161  -3.4364   17.344   18.745   14.581   3.0612   1.3717   4.1498   1.4390 -1.088594 1.988038 
1 1 1  -37   13    7 o   5.4296   1.0387   31.910   12.207   54.059   19.146   16.740   15.845   6.8174   1.4489   4.0418   1.4886 2.775590 2.077320 
1 1 1  -37   13    8 o   9.4465   0.7539   94.552   14.102  114.951   21.104   78.099   18.954   10.385   1.0161   8.5076   1.1139 1.877922 1.507717 
1 1 1  -37   13    9 o   3.8861   1.0144   14.223   11.349  -0.1667   18.268   23.269   14.484   3.2661   1.4386   4.5062   1.4305 -1.240159 2.028818 
1 1 1  -37   13   10 o   4.9094   1.0568   28.353   11.265   27.616   17.174   28.909   14.923   4.8468   1.5598   4.9721   1.4264 -0.1252532 2.113668 
1 1 1  -37   13   11 o   4.5699   1.0461   24.321   11.504   13.832   17.746   31.925   15.110   3.9226   1.5429   5.2173   1.4131 -1.294752 2.092263 
1 1 1  -37   13   12 o   4.1173   1.0366   15.240   10.975   29.895   17.837   6.3135   13.922   4.9959   1.5877   3.2387   1.3333 1.757223 2.073295 
1 1 1  -37   13   13 o   5.1343   0.9669   33.260   11.154   13.521   18.107   45.331   14.160   3.9031   1.5512   6.3655   1.1547 -2.462426 1.933775 
1 1 1  -37   13   14 f   4.2011   1.0804   18.752   11.174   21.242   19.872   17.601   13.513   4.4065   1.6584   3.9957   1.3853 0.4107647 2.160891 
1 1 1  -37   13   15 o   5.3523   1.0434   36.464   11.588   25.470   20.859   41.372   13.936   4.6682   1.7097   6.0365   1.1966 -1.368379 2.086855 
1 1 1  -37   13   16 o   3.0661   0.9630  -0.8989   11.015   2.6672   19.580  -2.5500   13.323   3.4336   1.5015   2.6986   1.2062 0.7350085 1.925977 
1 1 1  -37   13   17 o   7.4236   0.9187   58.747   12.906   90.185   21.323   40.570   16.213   9.0137   1.1828   5.8334   1.4061 3.180272 1.837451 
1 1 1  -37   13   18 o   4.6624   1.1390   25.797   12.709   30.287   20.121   22.816   16.394   4.9243   1.6914   4.4006   1.5258 0.5237164 2.277938 
1 1 1  -37   13   19 o   11.073   0.7006  132.919   15.411  134.384   23.175  131.757   20.635   11.077   1.0461   11.068   0.9322 0.9370804E-02 1.401145 
1 1 1  -37   13   20 o   3.6169   1.0468   10.915   11.888   10.128   18.923   11.429   15.280   3.6724   1.5368   3.5614   1.4219 0.1110516 2.093694 
1 1 1  -37   14    1 o   3.5276   0.9697   8.2756   10.629  -3.2732   14.921   20.172   15.144   2.8263   1.2689   4.2290   1.4665 -1.402690 1.939312 
1 1 1  -37   14    2 o   4.4795   1.1024   22.681   11.987   26.537   18.527   19.904   15.720   4.7336   1.6232   4.2255   1.4922 0.5081530 2.204837 
1 1 1  -37   14    3 o   11.422   0.6921  140.697   15.611  126.005   23.073  153.100   21.200   10.797   1.0686   12.047   0.8799 -1.250475 1.384196 
1 1 1  -37   14    4 o   4.1662   1.0860   18.515   11.887   18.059   17.945   18.873   15.869   4.1703   1.5745   4.1620   1.4961 0.8278847E-02 2.171947 
1 1 1  -37   14    5 o   9.1110   0.7678   90.605   13.784   83.929   20.804   95.829   18.402   8.7394   1.1903   9.4826   0.9703 -0.7432375 1.535644 
1 1 1  -37   14    6 o   5.4519   1.0713   34.301   12.149   46.403   18.940   25.840   15.837   6.2140   1.5334   4.6898   1.4966 1.524220 2.142674 
1 1 1  -37   14    7 o   3.2677   0.9784   4.2842   10.872   7.5213   17.104   2.0896   14.084   3.5232   1.4666   3.0122   1.2954 0.5109382 1.956781 
1 1 1  -37   14    8 o   3.6060   1.0153   10.197   11.356   1.4617   17.878   16.105   14.702   3.2855   1.4358   3.9265   1.4358 -0.6409976 2.030512 
1 1 1  -37   14    9 o   5.4563   1.0635   35.289   11.879   39.768   18.287   32.020   15.623   5.7236   1.5565   5.1890   1.4496 0.5345635 2.126921 
1 1 1  -37   14   10 o   5.8748   0.9552   42.972   12.146   17.550   18.416   62.545   16.158   4.1450   1.5878   7.6047   1.0624 -3.459711 1.910447 
1 1 1  -37   14   11 o   5.9922   1.0093   43.671   11.982   35.067   18.331   50.090   15.833   5.3474   1.5940   6.6371   1.2383 -1.289709 2.018508 
1 1 1  -37   14   12 o   10.110   0.7443  110.920   14.485  109.511   23.746  111.756   18.279   9.9482   1.1935   10.272   0.8898 -0.3234625 1.488646 
1 1 1  -37   14   13 o   8.1460   0.9004   74.199   14.515   76.896   22.294   72.215   19.123   8.2131   1.3572   8.0790   1.1835 0.1341858 1.800756 
1 1 1  -37   14   14 o   4.8520   1.1452   27.970   12.718   32.206   20.882   25.472   16.035   5.0807   1.7233   4.6233   1.5087 0.4574561 2.290445 
1 1 1  -37   14   15 o   5.4851   1.1425   36.640   13.201   43.936   20.861   31.767   17.050   5.8797   1.6864   5.0905   1.5418 0.7891736 2.284975 
1 1 1  -37   14   16 o   4.8141   1.1441   28.180   13.724   16.448   20.051   38.521   18.825   4.0894   1.6300   5.5387   1.6059 -1.449282 2.288229 
1 1 1  -37   14   17 o   9.4751   0.8402  100.525   15.908   95.512   22.031  105.987   22.994   9.2233   1.1943   9.7268   1.1820 -0.5035191 1.680303 
1 1 1  -37   14   18 f   3.3765   1.0251   5.5200   12.301   5.2646   19.123   5.7002   16.066   3.4625   1.4992   3.2905   1.3985 0.1719148 2.050240 
1 1 1  -37   14   19 o   5.4197   0.9372   28.560   14.003   72.635   20.572  -9.4964   19.116   7.9315   1.2968   2.9080   1.3534 5.023489 1.874424 
1 1 1  -37   15    1 o   7.4091   0.8871   62.317   12.619   77.512   18.233   48.345   17.483   8.4301   1.0814   6.3882   1.4064 2.041893 1.774126 
1 1 1  -37   15    2 o   4.3640   1.0741   21.627   12.334   8.9183   19.036   30.823   16.193   3.6809   1.5409   5.0472   1.4967 -1.366220 2.148190 
1 1 1  -37   15    3 o   2.3975   0.8101 -16.9408   10.953 -23.2100   16.727 -12.2355   14.491   2.3549   1.1419   2.4400   1.1493 -0.8509898E-01 1.620101 
1 1 1  -37   15    4 o   6.3622   0.9712   45.417   12.864   77.902   19.689   21.222   16.992   8.3990   1.1721   4.3253   1.5488 4.073677 1.942314 
1 1 1  -37   15    5 o   6.2211   1.0305   45.739   12.455   49.895   19.393   42.822   16.248   6.4121   1.5330   6.0301   1.3775 0.3819971 2.060919 
1 1 1  -37   15    6 o   4.0882   1.0120   16.805   11.672  -0.8083   17.795   30.103   15.462   3.1651   1.4057   5.0112   1.4561 -1.846100 2.023914 
1 1 1  -37   15    7 o   3.1187   0.9440  -5.2495   11.285   15.983   17.642 -19.9533   14.681   4.0045   1.5488   2.2329   1.0796 1.771651 1.887928 
1 1 1  -37   15    8 o   4.3600   1.0881   20.625   12.307   30.839   17.763   11.195   17.067   5.0236   1.5831   3.6965   1.4932 1.327136 2.176216 
1 1 1  -37   15    9 o   6.1765   1.0705   47.155   13.450   33.955   19.499   59.136   18.577   5.2222   1.6601   7.1309   1.3520 -1.908720 2.140974 
1 1 1  -37   15   10 f   3.5457   1.0364   8.6136   12.004   5.8532   17.632   10.998   16.389   3.4462   1.4648   3.6451   1.4665 -0.1989491 2.072771 
1 1 1  -37   15   11 o   4.5543   1.0694   24.372   12.743   6.4083   20.121   36.403   16.467   3.6226   1.5529   5.4861   1.4707 -1.863546 2.138811 
1 1 1  -37   15   12 o   3.9873   1.1340   13.810   13.952   20.640   20.543   7.9626   19.008   4.3513   1.6745   3.6233   1.5295 0.7280209 2.267928 
1 1 1  -37   15   13 o   7.1224   1.0890   62.159   15.073   55.759   21.592   68.243   21.051   6.6726   1.6316   7.5722   1.4427 -0.8996239 2.177934 
1 1 1  -37   15   14 o   6.2273   1.1473   49.019   14.485   44.283   20.526   53.716   20.444   5.8814   1.6681   6.5732   1.5756 -0.6917739 2.294529 
1 1 1  -37   15   15 o   7.5569   1.0213   68.207   14.964   90.439   21.853   48.579   20.533   8.9458   1.2214   6.1680   1.6372 2.777793 2.042651 
1 1 1  -37   15   16 o   6.5244   1.1028   53.345   14.216   48.864   19.887   58.028   20.330   6.2039   1.5942   6.8450   1.5242 -0.6410952 2.205588 
1 1 1  -37   15   17 o   3.9320   1.0871   14.068   13.099   25.903   18.595   2.4096   18.455   4.5737   1.6221   3.2904   1.4478 1.283267 2.174192 
1 1 1  -37   16    1 o   3.0979   0.9112   0.7389   10.328   15.224   14.693 -13.4039   14.519   3.8057   1.4273   2.3900   1.1331 1.415735 1.822353 
1 1 1  -37   16    2 o   3.8231   1.0504   14.311   11.711   8.6407   17.864   18.585   15.509   3.5724   1.4939   4.0739   1.4770 -0.5014894 2.100741 
1 1 1  -37   16    3 o   3.0561   0.9635  -1.3207   11.962  -3.4297   17.105   0.6978   16.735   2.9857   1.3479   3.1264   1.3771 -0.1407466 1.926951 
1 1 1  -37   16    4 o   2.4323   0.8225 -17.2529   11.291 -14.8435   16.347 -19.4514   15.615   2.5321   1.2010   2.3326   1.1242 0.1995895 1.645050 
1 1 1  -37   16    5 o   5.2634   1.1261   34.476   12.850   35.915   18.759   33.203   17.638   5.3509   1.6165   5.1759   1.5683 0.1750121 2.252258 
1 1 1  -37   16    6 o   4.5620   1.0989   23.537   12.659   35.975   18.353   12.249   17.484   5.3678   1.5938   3.7561   1.5134 1.611681 2.197885 
1 1 1  -37   16    7 o   12.853   0.7301  177.591   18.518  168.160   24.062  191.288   28.999   12.507   0.9620   13.200   1.0985 -0.6930094 1.460166 
1 1 1  -37   16    8 o   5.6908   1.1244   41.653   13.832   51.295   18.380   29.061   21.004   6.5353   1.4447   4.8463   1.7234 1.688960 2.248801 
1 1 1  -37   16    9 o   6.3974   1.1354   52.518   15.149   34.450   21.931   69.005   20.950   5.1764   1.7661   7.6184   1.4274 -2.441937 2.270813 
1 1 1  -37   16   10 f   3.6863   1.0920   9.5542   13.548   7.7844   19.822   11.106   18.560   3.6393   1.5502   3.7334   1.5385 -0.9414601E-01 2.184077 
1 1 1  -37   16   11 o   4.1432   1.1436   16.258   14.135   28.296   20.854   6.0268   19.226   4.7687   1.7149   3.5178   1.5132 1.250908 2.287125 
1 1 1  -37   16   12 o   4.2585   1.0573   16.712   13.597  -9.0493   20.089   38.486   18.470   3.0078   1.3957   5.5092   1.5887 -2.501410 2.114687 
1 1 1  -37   16   13 o   7.6508   1.0104   69.961   15.093   61.861   21.152   78.363   21.543   7.0601   1.5413   8.2416   1.3070 -1.181593 2.020813 
1 1 1  -37   16   14 o   5.9453   1.0999   44.787   13.174   43.359   20.150   45.853   17.409   5.7743   1.6578   6.1162   1.4460 -0.3419394 2.199796 
1 1 1  -37   16   15 o   5.9675   1.0587   45.936   12.929   33.539   19.730   55.265   17.116   5.0823   1.6743   6.8526   1.2963 -1.770354 2.117477 
1 1 1  -37   17    1 o   5.2948   1.0029   32.172   11.880   14.353   15.720   55.903   18.142   3.7597   1.4598   6.8300   1.3756 -3.070266 2.005854 
1 1 1  -37   17    2 f   3.5369   1.0073   3.8735   13.056   24.253   17.424 -22.2145   19.714   4.4597   1.5714   2.6141   1.2607 1.845566 2.014637 
1 1 1  -37   17    3 o   5.6757   1.1761   41.182   14.188   34.713   18.848   49.639   21.550   5.1942   1.6298   6.1573   1.6960 -0.9630899 2.352148 
1 1 1  -37   17    4 o   5.0782   1.1708   32.663   13.601   28.081   18.081   38.633   20.640   4.7330   1.6036   5.4234   1.7062 -0.6903744 2.341502 
1 1 1  -37   17    5 o   3.7400   1.0849   11.336   13.223   17.448   18.346   4.7274   19.075   4.0457   1.5753   3.4343   1.4922 0.6113281 2.169855 
1 1 1  -37   17    6 o   5.1010   1.1483   32.057   13.592   21.262   18.278   45.410   20.328   4.2775   1.5943   5.9245   1.6529 -1.647058 2.296525 
1 1 1  -37   17    7 o   3.0735   0.9412  -5.3099   11.936 -24.7086   16.705   14.922   17.060   2.2950   1.1192   3.8519   1.5136 -1.556903 1.882419 
1 1 1  -37   17    8 o   4.2892   1.0687   17.391   12.866  -0.1182   17.419   38.410   19.085   3.1171   1.3872   5.4612   1.6262 -2.344148 2.137498 
1 1 1  -37   17    9 o   5.3589   1.1026   34.946   12.575   47.463   19.659   26.279   16.359   6.1053   1.5931   4.6125   1.5248 1.492754 2.205254 
1 1 1  -37   17   10 o   2.7416   0.9069 -10.5727   12.048  -6.7934   19.139 -13.0531   15.505   2.9968   1.3805   2.4865   1.1765 0.5102680 1.813798 
1 1 1  -37   17   11 o   4.0973   1.0783   14.858   12.494   33.284   19.586   2.2129   16.224   5.0678   1.6681   3.1267   1.3670 1.941130 2.156683 
1 1 1  -36    0    1 o   4.8301   1.4943   35.235   17.939   12.842   27.024   52.876   23.986   3.4198   2.0874   6.2404   2.1388 -0.000000 0.000000 
1 1 1  -36    0    2 o   25.813   0.8025  687.507   40.990  635.336   59.751  733.887   56.337   24.834   1.2096   26.793   1.0550 -0.000000 0.000000 
1 1 1  -36    0    3 o   12.191   0.9675  159.842   22.425  145.219   33.369  171.887   30.283   11.580   1.5122   12.803   1.2074 -0.000000 0.000000 
1 1 1  -36    0    4 o   14.671   0.8357  223.316   24.065  249.177   35.027  200.197   33.119   15.506   1.1438   13.836   1.2186 -0.000000 0.000000 
1 1 1  -36    0    5 o   5.2398   1.5946   41.886   17.535   35.584   26.207   46.994   23.594   4.7280   2.3247   5.7516   2.1833 -0.000000 0.000000 
1 1 1  -36    0    6 o   4.0368   1.5225   24.431   16.745   32.575   25.596   18.339   22.140   4.5211   2.2832   3.5525   2.0145 -0.000000 0.000000 
1 1 1  -36    0    7 o   2.1110   1.0375 -22.7903   14.915  -1.6500   22.685 -38.8875   19.795   2.6326   1.7258   1.5894   1.1520 -0.000000 0.000000 
1 1 1  -36    0    8 o   14.096   0.8539  206.781   23.597  216.261   35.018  198.895   31.938   14.382   1.2386   13.811   1.1759 -0.000000 0.000000 
1 1 1  -36    0    9 o   3.5027   1.3802   15.732   16.047  -1.1041   24.487   28.406   21.245   2.7517   1.8000   4.2536   2.0928 -0.000000 0.000000 
1 1 1  -36    0   10 o   8.9888   1.1775   90.567   18.912  100.439   28.808   83.091   25.070   9.4349   1.6874   8.5427   1.6429 -0.000000 0.000000 
1 1 1  -36    0   11 o   8.3126   1.2590   82.411   17.958   68.216   26.530   94.417   24.398   7.3381   2.0864   9.2870   1.4098 -0.000000 0.000000 
1 1 1  -36    0   12 o   7.9467   1.3665   85.551   18.445   48.396   28.435  112.544   24.236   5.6118   2.4433   10.282   1.2244 -0.000000 0.000000 
1 1 1  -36    0   13 o   11.752   0.9299  149.942   20.286  131.999   31.559  162.576   26.481   11.006   1.5156   12.497   1.0779 -0.000000 0.000000 
1 1 1  -36    0   14 o   6.0132   1.4719   51.568   16.734   39.210   25.952   60.363   21.894   4.9840   2.3309   7.0424   1.7981 -0.000000 0.000000 
1 1 1  -36    0   15 o   12.982   0.8505  176.226   21.472  182.725   32.708  171.304   28.465   13.161   1.2697   12.803   1.1320 -0.000000 0.000000 
1 1 1  -36    0   16 o   4.8771   1.4672   31.828   15.887   56.096   25.538   16.509   20.290   6.3790   2.2166   3.3752   1.9228 -0.000000 0.000000 
1 1 1  -36    0   17 o   8.7473   1.2224   84.658   18.089   99.948   31.649   77.240   22.044   9.1975   1.9575   8.2971   1.4646 -0.000000 0.000000 
1 1 1  -36    0   18 o   10.994   1.0420  134.483   20.139  122.239   33.453  141.443   25.221   10.384   1.7636   11.604   1.1101 -0.000000 0.000000 
1 1 1  -36    0   19 o   9.8144   1.0826  100.985   19.028  136.526   31.942   81.434   23.691   11.162   1.5085   8.4672   1.5533 -0.000000 0.000000 
1 1 1  -36    0   20 o   4.3670   1.5128   25.175   15.590   48.302   27.561   14.294   18.905   5.5593   2.4051   3.1747   1.8356 -0.000000 0.000000 
1 1 1  -36    0   21 o   18.477   0.7550  346.464   27.356  404.201   42.934  307.003   35.494   19.740   1.0952   17.213   1.0397 -0.000000 0.000000 
1 1 1  -36    0   22 o   9.9891   1.0489  109.658   18.559  115.988   31.505  106.294   22.967   10.051   1.7179   9.9274   1.2039 -0.000000 0.000000 
1 1 1  -36    0   23 o   17.926   0.7670  336.774   26.640  328.003   41.984  342.685   34.467   17.643   1.2027   18.210   0.9523 -0.000000 0.000000 
1 1 1  -36    0   24 o   4.5112   1.2996   14.874   14.764   65.771   26.639  -7.6875   17.736   6.9470   2.1833   2.0753   1.4103 -0.000000 0.000000 
1 1 1  -36    0   25 o   10.861   0.9350  122.686   18.940  156.485   31.749  104.014   23.598   11.971   1.3729   9.7506   1.2696 -0.000000 0.000000 
1 1 1  -36    0   26 o   9.6453   1.0423  103.791   17.847  108.791   29.790  100.991   22.290   9.6643   1.6979   9.6263   1.2096 -0.000000 0.000000 
1 1 1  -36    0   27 o   4.1976   1.4070   27.168   13.746   40.107   21.649   18.428   17.793   5.0392   2.1273   3.3560   1.8421 -0.000000 0.000000 
1 1 1  -36    0   28 o   3.4075   1.1761   14.696   13.140 -14.3264   20.939   33.551   16.877   2.0760   1.4411   4.7389   1.8589 -0.000000 0.000000 
1 1 1  -36    0   29 o   8.8925   1.2536   80.048   18.077  150.212   35.141   54.800   21.080   11.394   1.6410   6.3914   1.8956 -0.000000 0.000000 
1 1 1  -36    0   30 o   6.2898   1.5919   52.854   16.528   77.212   32.832   44.585   19.129   6.9921   2.5493   5.5876   1.9073 -0.000000 0.000000 
1 1 1  -36    1    1 o   10.964   0.6860  124.121   15.002  115.649   21.406  132.300   21.032   10.581   1.0115   11.346   0.9268 -0.7652178 1.371944 
1 1 1  -36    1    2 o   10.313   0.7151  109.920   14.725  102.499   20.780  117.404   20.868   9.9522   1.0440   10.673   0.9776 -0.7212143 1.430242 
1 1 1  -36    1    3 o   3.2464   0.9324  -5.4759   11.434   17.525   16.088 -28.9533   16.254   4.2490   1.5086   2.2438   1.0963 2.005250 1.864878 
1 1 1  -36    1    4 o   5.4544   1.0602   32.613   12.094   25.219   16.746   40.675   17.485   4.8451   1.5382   6.0637   1.4594 -1.218613 2.120362 
1 1 1  -36    1    5 o   18.960   0.5517  366.397   20.919  370.663   29.585  362.131   29.584   19.072   0.7756   18.847   0.7848 0.2250080 1.103421 
1 1 1  -36    1    6 o   4.3799   1.0576   19.020   11.441   11.919   16.433   25.700   15.938   3.8891   1.4974   4.8706   1.4939 -0.9814737 2.115181 
1 1 1  -36    1    7 o   10.379   0.6881  111.485   14.169  127.368   20.043   95.617   20.033   11.144   0.8993   9.6146   1.0418 1.529379 1.376214 
1 1 1  -36    1    8 o   2.5826   0.8399 -10.3644   10.150  -4.1384   13.765 -17.7839   15.027   2.7658   1.2319   2.3993   1.1419 0.3665028 1.679709 
1 1 1  -36    1    9 o   8.1255   0.8215   71.142   12.619   87.343   17.554   53.816   18.154   9.2133   0.9527   7.0377   1.3387 2.175592 1.643049 
1 1 1  -36    1   10 o   4.7618   0.9831   23.304   11.266   39.544   15.658   5.8721   16.223   6.0118   1.3369   3.5117   1.4418 2.500091 1.966181 
1 1 1  -36    1   11 o   9.5087   0.7099   93.993   13.336  110.717   18.900   77.413   18.819   10.384   0.9101   8.6338   1.0898 1.749928 1.419859 
1 1 1  -36    1   12 o   8.2626   0.7540   71.794   12.266   60.379   17.853   82.000   16.881   7.6000   1.1745   8.9252   0.9457 -1.325119 1.507944 
1 1 1  -36    1   13 o   7.6104   0.7827   60.590   11.844   56.275   17.258   64.432   16.285   7.3335   1.1767   7.8873   1.0324 -0.5538645 1.565346 
1 1 1  -36    1   14 o   10.759   0.6354  119.225   13.640  111.882   19.512  126.244   19.076   10.422   0.9361   11.096   0.8596 -0.6741314 1.270898 
1 1 1  -36    1   15 o   13.084   0.5757  176.033   14.898  145.382   20.906  207.658   21.235   11.896   0.8787   14.271   0.7440 -2.375181 1.151334 
1 1 1  -36    1   16 o   8.0572   0.7693   68.127   12.309   60.657   17.697   75.129   17.133   7.6026   1.1639   8.5118   1.0064 -0.9091825 1.538669 
1 1 1  -36    1   17 o   4.1536   0.9936   14.282   11.289  -2.4616   16.036   30.732   15.895   3.0584   1.3475   5.2487   1.4606 -2.190304 1.987261 
1 1 1  -36    1   18 o   4.8088   0.9164   23.811   10.945   0.4293   15.828   45.239   15.152   3.1690   1.3681   6.4486   1.2195 -3.279649 1.832728 
1 1 1  -36    1   19 o   6.5190   0.9304   46.764   11.706   51.139   16.979   42.801   16.161   6.8261   1.2910   6.2119   1.3401 0.6141520 1.860817 
1 1 1  -36    1   20 o   8.2357   0.7522   71.041   12.374   75.628   17.978   66.912   17.058   8.4896   1.0589   7.9819   1.0685 0.5076547 1.504304 
1 1 1  -36    1   21 o   3.0119   0.8872  -1.9866   9.7826   12.661   14.238 -15.0854   13.464   3.7432   1.4048   2.2806   1.0841 1.462530 1.774427 
1 1 1  -36    1   22 o   5.5473   0.9709   35.257   10.781   30.035   15.571   40.065   14.941   5.1173   1.4533   5.9772   1.2878 -0.8599343 1.941825 
1 1 1  -36    1   23 o   4.1746   0.9604   16.655   10.442   1.8401   14.693   31.777   14.844   3.0885   1.3256   5.2607   1.3900 -2.172184 1.920706 
1 1 1  -36    1   24 o   5.4426   0.9733   34.011   10.760   26.205   15.055   42.166   15.386   4.7780   1.4492   6.1072   1.2996 -1.329204 1.946537 
1 1 1  -36    1   25 o   2.9257   0.8942   0.6328   9.6415   3.5184   13.581  -2.2993   13.690   3.0709   1.2944   2.7805   1.2340 0.2904115 1.788370 
1 1 1  -36    1   26 o   3.6188   0.9042   8.2814   9.6173  -7.0800   13.153   25.930   14.098   2.5067   1.1509   4.7309   1.3949 -2.224146 1.808424 
1 1 1  -36    1   27 o   6.7420   0.8015   50.963   10.322   61.614   14.425   39.783   14.778   7.6088   0.9479   5.8752   1.2928 1.733666 1.603027 
1 1 1  -36    1   28 o   3.9046   0.9989   16.332   9.9806   16.414   15.040   16.268   13.341   3.9363   1.4503   3.8729   1.3739 0.6343961E-01 1.997723 
1 1 1  -36    1   29 o   4.2672   1.0169   21.154   10.456   16.315   15.142   25.565   14.456   3.9117   1.4525   4.6228   1.4236 -0.7110698 2.033757 
1 1 1  -36    1   30 o   3.0198   0.9225   2.7033   10.194   1.7393   14.345   3.6869   14.490   2.9646   1.2911   3.0750   1.3180 -0.1104443 1.844970 
1 1 1  -36    2    1 o   13.475   0.6225  186.612   16.732  197.254   23.320  175.322   24.019   13.887   0.8396   13.063   0.9193 0.8237324 1.245062 
1 1 1  -36    2    2 o   14.854   0.5914  225.558   17.567  227.274   25.076  223.905   24.617   14.907   0.8411   14.800   0.8317 0.1072426 1.182829 
1 1 1  -36    2    3 o   4.5992   1.1048   21.813   12.136   21.789   17.173   21.837   17.154   4.5978   1.5628   4.6006   1.5620 -0.2878189E-02 2.209563 
1 1 1  -36    2    4 o   19.025   0.5537  369.104   21.062  375.830   29.643  362.246   29.933   19.205   0.7717   18.845   0.7942 0.3606339 1.107403 
1 1 1  -36    2    5 o   9.0125   0.7536   84.232   13.549   77.026   19.069   91.578   19.254   8.6105   1.1073   9.4146   1.0226 -0.8041716 1.507248 
1 1 1  -36    2    6 o   7.4971   0.8980   60.894   12.816   44.271   18.077   77.695   18.173   6.3296   1.4580   8.6646   1.0487 -2.334997 1.795983 
1 1 1  -36    2    7 o   5.5381   1.0597   33.982   12.027   32.790   17.025   35.170   16.992   5.4427   1.5106   5.6335   1.4865 -0.1907969 2.119375 
1 1 1  -36    2    8 o   2.8366   0.8873  -6.6282   10.442   4.1331   14.767 -17.3898   14.767   3.2913   1.3657   2.3818   1.1331 0.9095030 1.774585 
1 1 1  -36    2    9 o   6.6963   0.9163   48.290   11.983   43.915   17.380   52.254   16.543   6.3172   1.4112   7.0754   1.1690 -0.7581744 1.832537 
1 1 1  -36    2   10 o   5.4021   1.0118   32.521   11.368   23.534   16.528   40.591   15.661   4.7081   1.5315   6.0961   1.3226 -1.388013 2.023534 
1 1 1  -36    2   11 o   4.3090   1.0261   18.362   10.844   10.693   15.357   25.990   15.316   3.7355   1.4449   4.8826   1.4574 -1.147121 2.052288 
1 1 1  -36    2   12 o   5.3850   1.0324   32.051   11.506   37.793   16.327   26.387   16.218   5.8487   1.4119   4.9213   1.5066 0.9274521 2.064722 
1 1 1  -36    2   13 o   3.3716   0.9752   4.5795   10.697   10.849   15.132  -1.6820   15.123   3.7259   1.4363   3.0174   1.3195 0.7084632 1.950370 
1 1 1  -36    2   14 o   8.0762   0.7559   67.660   12.192   62.841   16.851   72.955   17.663   7.7707   1.0843   8.3818   1.0536 -0.6111364 1.511896 
1 1 1  -36    2   15 o   5.9222   0.9534   39.075   11.112   46.571   15.437   31.014   16.009   6.5613   1.2213   5.2830   1.4643 1.278339 1.906778 
1 1 1  -36    2   16 o   3.3556   0.9716   4.3696   10.782  -3.8835   15.832   11.506   14.723   2.9793   1.3244   3.7319   1.4220 -0.7526243 1.943257 
1 1 1  -36    2   17 o   15.244   0.5620  238.149   17.113  252.527   24.255  223.898   24.148   15.713   0.7718   14.776   0.8172 0.9373779 1.124024 
1 1 1  -36    2   18 o   5.2556   1.0395   30.955   11.432   35.317   16.126   26.548   16.208   5.6130   1.4319   4.8981   1.5072 0.7149048 2.078950 
1 1 1  -36    2   19 o   4.2730   0.9887   18.453   10.638   29.245   14.485   5.8139   15.675   5.1164   1.3827   3.4296   1.4137 1.686866 1.977459 
1 1 1  -36    2   20 o   4.4842   0.9399   19.436   10.708   0.4766   15.132   38.457   15.156   3.0930   1.3365   5.8754   1.3218 -2.782376 1.879705 
1 1 1  -36    2   21 o   5.1161   1.0163   29.665   11.088   37.435   15.619   21.771   15.743   5.7571   1.3754   4.4751   1.4965 1.282052 2.032499 
1 1 1  -36    2   22 o   7.1304   0.8600   56.515   11.675   71.235   16.462   41.615   16.561   8.2220   1.0011   6.0387   1.3987 2.183371 1.720061 
1 1 1  -36    2   23 o   7.8336   0.7534   65.400   11.782   69.235   16.592   61.501   16.733   8.0826   1.0264   7.5847   1.1031 0.4979000 1.506737 
1 1 1  -36    2   24 f   4.8211   0.9815   26.114   10.628   14.302   14.958   38.157   15.104   3.8560   1.4413   5.7862   1.3327 -1.930193 1.963012 
1 1 1  -36    2   25 o   4.9889   1.0154   28.955   10.757   25.040   15.440   32.647   14.995   4.6683   1.4765   5.3096   1.3942 -0.6413026 2.030735 
1 1 1  -36    2   26 o   6.4853   0.8493   48.204   10.778   18.327   14.734   82.596   15.809   4.1110   1.4454   8.8596   0.8922 -4.748548 1.698542 
1 1 1  -36    2   27 o   5.3021   0.9358   33.194   10.075   40.578   13.924   25.081   14.597   5.9819   1.2055   4.6224   1.4316 1.359505 1.871596 
1 1 1  -36    2   28 o   4.3181   1.0072   21.251   10.202   26.624   14.895   16.501   14.002   4.7274   1.4432   3.9088   1.4053 0.8186746 2.014326 
1 1 1  -36    2   29 o   10.934   0.6045  126.390   13.179  131.423   19.539  122.189   17.851   11.115   0.8789   10.753   0.8301 0.3627653 1.208921 
1 1 1  -36    2   30 o   4.5517   1.0435   25.315   10.957   28.917   15.306   21.529   15.692   4.8437   1.4595   4.2597   1.4920 0.5840325 2.087084 
1 1 1  -36    3    1 o   4.3993   0.9448   12.665   12.077   41.584   17.030 -16.5958   17.130   6.1396   1.4158   2.6590   1.2515 3.480596 1.889642 
1 1 1  -36    3    2 o   8.4818   0.8055   74.992   13.638   69.238   19.160   80.900   19.416   8.1405   1.1768   8.8232   1.1003 -0.6827459 1.611047 
1 1 1  -36    3    3 o   5.8099   1.0620   37.515   12.541   30.948   17.689   44.152   17.783   5.2951   1.5629   6.3247   1.4383 -1.029531 2.123985 
1 1 1  -36    3    4 o   6.6075   0.9682   47.714   12.378   53.678   17.752   42.070   17.269   7.0391   1.3092   6.1759   1.4268 0.8631659 1.936399 
1 1 1  -36    3    5 o   6.8365   0.9497   51.710   12.648   30.043   17.778   73.919   17.999   5.2272   1.5724   8.4457   1.0656 -3.218421 1.899446 
1 1 1  -36    3    6 o   7.8911   0.8202   64.945   12.944   64.816   18.169   65.079   18.444   7.8853   1.1521   7.8968   1.1678 -0.1156425E-01 1.640470 
1 1 1  -36    3    7 o   12.072   0.6197  149.191   14.951  157.522   21.457  141.329   20.845   12.403   0.8650   11.741   0.8877 0.6620903 1.239421 
1 1 1  -36    3    8 o   9.2440   0.7191   88.554   13.240   80.096   18.814   96.852   18.635   8.7894   1.0703   9.6987   0.9607 -0.9092464 1.438194 
1 1 1  -36    3    9 o   5.3736   1.0519   31.910   11.756   27.728   16.607   36.111   16.645   5.0362   1.5209   5.7110   1.4536 -0.6748528 2.103785 
1 1 1  -36    3   10 o   11.469   0.6364  135.226   14.564  125.064   20.629  145.324   20.564   11.027   0.9353   11.911   0.8632 -0.8841381 1.272792 
1 1 1  -36    3   11 o   5.2009   1.0128   29.250   11.546   15.885   16.199   43.051   16.461   4.1334   1.5078   6.2685   1.3527 -2.135098 2.025621 
1 1 1  -36    3   12 o   6.6974   0.9003   48.289   11.768   52.795   16.360   43.458   16.940   7.1102   1.1505   6.2847   1.3851 0.8255353 1.800566 
1 1 1  -36    3   13 o   13.036   0.5778  174.748   14.978  189.122   20.753  159.120   21.639   13.618   0.7620   12.455   0.8687 1.163056 1.155530 
1 1 1  -36    3   14 o   5.6991   1.0013   36.026   11.395   32.221   16.029   39.914   16.202   5.3853   1.4541   6.0129   1.3769 -0.6275802 2.002587 
1 1 1  -36    3   15 o   5.5103   1.0239   33.696   11.505   39.424   16.546   28.335   16.008   5.9594   1.4102   5.0611   1.4848 0.8982444 2.047750 
1 1 1  -36    3   16 o   3.1610   0.9453   1.4631   10.431   7.0689   15.168  -3.5660   14.367   3.4782   1.4068   2.8438   1.2630 0.6344521 1.890544 
1 1 1  -36    3   17 o   11.572   0.6166  138.228   14.211  124.371   20.125  152.008   20.069   10.974   0.9169   12.170   0.8246 -1.195111 1.233148 
1 1 1  -36    3   18 o   12.701   0.6013  166.161   15.232  151.062   21.380  181.725   21.707   12.101   0.8834   13.302   0.8159 -1.201460 1.202559 
1 1 1  -36    3   19 o   8.5964   0.7107   77.021   12.208   75.808   16.858   78.359   17.703   8.5312   0.9880   8.6615   1.0220 -0.1302471 1.421479 
1 1 1  -36    3   20 o   6.9307   0.8791   52.788   11.696   38.812   16.429   67.148   16.653   5.8616   1.4171   7.9997   1.0409 -2.138124 1.758271 
1 1 1  -36    3   21 o   3.5501   0.9850   9.2385   10.340   4.8225   14.456   13.865   14.796   3.2495   1.3501   3.8506   1.4346 -0.6011260 1.969965 
1 1 1  -36    3   22 o   3.9053   0.9757   15.189   9.7574   20.822   13.732   9.4449   13.867   4.3356   1.3947   3.4751   1.3649 0.8605099 1.951429 
1 1 1  -36    3   23 o   10.968   0.6203  125.503   13.602  121.754   18.967  129.472   19.518   10.799   0.8782   11.137   0.8762 -0.3380251 1.240551 
1 1 1  -36    3   24 o   3.7523   0.9869   12.932   10.153   18.672   14.257   7.0255   14.462   4.1532   1.4239   3.3513   1.3669 0.8018863 1.973789 
1 1 1  -36    3   25 o   4.8372   0.9765   26.470   10.408   16.093   14.488   37.536   14.961   3.9512   1.4283   5.7231   1.3321 -1.771850 1.953026 
1 1 1  -36    3   26 o   9.3412   0.6526   91.923   12.038   74.018   16.508  112.258   17.593   8.3343   0.9903   10.348   0.8500 -2.013753 1.305130 
1 1 1  -36    3   27 o   4.7455   1.0307   26.586   10.758   29.812   15.496   23.584   14.947   4.9978   1.4593   4.4932   1.4561 0.5046749 2.061459 
1 1 1  -36    3   28 o   4.7646   0.8539   25.592   10.310   0.8767   15.362   45.849   13.907   3.0402   1.3297   6.4890   1.0716 -3.448778 1.707727 
1 1 1  -36    3   29 o   4.4685   1.0171   23.684   10.229   25.051   15.835   22.704   13.401   4.5574   1.4999   4.3796   1.3743 0.1777658 2.034272 
1 1 1  -36    3   30 o   8.8450   0.6793   84.386   11.977   90.380   17.843   79.471   16.159   9.1164   0.9786   8.5736   0.9424 0.5427599 1.358586 
1 1 1  -36    4    1 o   5.3522   1.0679   31.431   12.458   43.240   17.603   19.581   17.633   6.2526   1.4377   4.4518   1.5795 1.800806 2.135799 
1 1 1  -36    4    2 o   7.2692   0.9310   57.271   13.037   57.094   18.374   57.451   18.500   7.2587   1.3141   7.2798   1.3192 -0.2107668E-01 1.862009 
1 1 1  -36    4    3 o   6.7891   0.9609   49.966   12.782   39.549   17.938   60.710   18.217   5.9618   1.5044   7.6164   1.1959 -1.654612 1.921822 
1 1 1  -36    4    4 o   10.717   0.6714  118.172   14.388  120.890   20.536  115.551   20.164   10.839   0.9473   10.595   0.9516 0.2433920 1.342735 
1 1 1  -36    4    5 o   4.4992   1.0752   20.606   11.708   26.131   16.334   14.767   16.791   4.9066   1.5135   4.0919   1.5275 0.8146877 2.150380 
1 1 1  -36    4    6 o   4.3407   1.0427   17.639   11.731   29.450   16.219   4.6834   16.988   5.1723   1.4880   3.5090   1.4612 1.663273 2.085479 
1 1 1  -36    4    7 o   9.1539   0.7194   86.626   13.163   85.695   18.865   87.509   18.375   9.1003   1.0365   9.2075   0.9979 -0.1071434 1.438777 
1 1 1  -36    4    8 o   11.987   0.6183  147.487   14.797  139.692   21.126  154.993   20.732   11.665   0.9055   12.309   0.8422 -0.6438284 1.236611 
1 1 1  -36    4    9 o   4.4851   0.9858   18.567   11.323   0.7185   15.995   36.496   16.031   3.2197   1.3825   5.7506   1.4057 -2.530931 1.971595 
1 1 1  -36    4   10 o   6.5445   0.9251   46.568   11.834   54.370   16.450   38.200   17.036   7.2206   1.1391   5.8685   1.4580 1.352106 1.850190 
1 1 1  -36    4   11 o   3.7250   0.8959   3.4328   10.696   29.611   15.109 -22.8655   15.144   5.1821   1.4171   2.2680   1.0965 2.914070 1.791790 
1 1 1  -36    4   12 o   6.5880   0.9233   46.999   11.894   36.357   16.668   58.037   16.976   5.7206   1.4538   7.4554   1.1385 -1.734768 1.846570 
1 1 1  -36    4   13 o   9.8294   0.6738   99.676   13.245   99.927   18.637   99.420   18.826   9.8438   0.9466   9.8149   0.9591 0.2891254E-01 1.347565 
1 1 1  -36    4   14 o   8.4441   0.7244   73.883   12.225   70.472   16.965   77.566   17.631   8.2401   1.0294   8.6480   1.0194 -0.4078455 1.448721 
1 1 1  -36    4   15 o   9.2439   0.6924   88.507   12.760   79.772   17.879   97.575   18.217   8.7654   1.0199   9.7223   0.9369 -0.9569016 1.384858 
1 1 1  -36    4   16 o   12.262   0.5954  154.159   14.587  160.156   21.220  148.787   20.084   12.485   0.8499   12.039   0.8341 0.4454031 1.190797 
1 1 1  -36    4   17 o   9.0679   0.6884   85.496   12.431   83.086   18.279   87.571   16.956   8.9315   1.0233   9.2043   0.9211 -0.2727909 1.376790 
1 1 1  -36    4   18 o   4.2385   1.0064   18.118   10.617   8.8581   15.341   26.631   14.709   3.5850   1.4268   4.8921   1.4198 -1.307127 2.012877 
1 1 1  -36    4   19 o   4.1708   1.0396   17.527   10.814   15.147   15.028   20.083   15.572   3.9776   1.4521   4.3640   1.4882 -0.3864241 2.079229 
1 1 1  -36    4   20 o   4.4908   1.0232   21.445   10.944   30.503   15.422   12.256   15.533   5.1887   1.4369   3.7929   1.4570 1.395759 2.046308 
1 1 1  -36    4   21 o   7.9237   0.7727   66.759   12.184   59.067   17.115   74.662   17.349   7.4350   1.1510   8.4125   1.0312 -0.9775310 1.545348 
1 1 1  -36    4   22 o   5.7796   0.9681   38.125   11.036   34.613   15.463   41.771   15.757   5.4884   1.4032   6.0708   1.3342 -0.5824151 1.936262 
1 1 1  -36    4   23 o   6.2192   0.9135   43.808   11.253   28.225   15.791   59.889   16.041   4.9426   1.4809   7.4958   1.0700 -2.553288 1.827002 
1 1 1  -36    4   24 f   3.8714   1.0006   14.572   10.356   20.015   14.360   8.6737   14.949   4.2597   1.4292   3.4832   1.4008 0.7765563 2.001245 
1 1 1  -36    4   25 o   5.6247   0.9401   35.961   10.507   27.597   14.302   45.768   15.487   4.8810   1.3952   6.3684   1.2605 -1.487322 1.880292 
1 1 1  -36    4   26 o   4.0312   1.0265   17.255   10.589   19.399   15.211   15.239   14.751   4.1904   1.4688   3.8721   1.4344 0.3183255 2.053031 
1 1 1  -36    4   27 o   4.3103   0.9683   19.904   10.394   33.622   14.813   6.5986   14.588   5.3344   1.3785   3.2862   1.3600 2.048162 1.936503 
1 1 1  -36    4   28 o   10.162   0.6736  108.557   13.506  136.663   20.554   87.198   17.918   11.330   0.9071   8.9938   0.9961 2.335852 1.347257 
1 1 1  -36    4   29 o   12.177   0.6148  153.013   14.686  184.413   23.780  133.654   18.672   13.123   0.9061   11.231   0.8313 1.892016 1.229669 
1 1 1  -36    4   30 o   6.0864   1.1487   52.066   13.333   33.591   32.739   55.739   14.599   5.0426   2.0567   7.1302   1.0237 -2.087549 2.297347 
1 1 1  -36    5    1 o   4.0474   1.0565   13.497   11.803   4.4091   16.706   22.558   16.680   3.4654   1.4465   4.6294   1.5401 -1.163995 2.112914 
1 1 1  -36    5    2 o   8.2058   0.8182   70.357   13.423   68.029   18.925   72.713   19.042   8.0642   1.1734   8.3474   1.1406 -0.2831564 1.636434 
1 1 1  -36    5    3 o   6.1545   0.9831   41.818   12.288   27.424   17.568   55.604   17.193   5.0183   1.5733   7.2906   1.1791 -2.272255 1.966121 
1 1 1  -36    5    4 o   15.414   0.5763  243.044   17.732  260.787   25.118  225.418   25.035   15.987   0.7856   14.841   0.8434 1.146179 1.152611 
1 1 1  -36    5    5 o   6.2502   0.9941   43.237   12.146   38.208   17.440   47.974   16.925   5.8630   1.4855   6.6373   1.3214 -0.7743201 1.988210 
1 1 1  -36    5    6 o   3.8284   0.9885   9.3152   11.175   24.440   15.667  -6.3490   15.944   4.7593   1.4847   2.8975   1.3053 1.861844 1.976909 
1 1 1  -36    5    7 o   9.2867   0.7214   89.198   13.257   73.231   18.347  106.641   19.176   8.3942   1.0928   10.179   0.9419 -1.785014 1.442759 
1 1 1  -36    5    8 o   4.7082   1.0547   23.144   11.339   30.725   16.613   16.532   15.514   5.2712   1.5026   4.1453   1.4804 1.125837 2.109370 
1 1 1  -36    5    9 o   3.1569   0.9277  -0.1226   10.476   11.725   14.602 -12.6894   15.038   3.7518   1.4194   2.5619   1.1950 1.189843 1.855481 
1 1 1  -36    5   10 o   2.9684   0.8639 -10.9105   10.524   15.375   14.608 -39.2693   15.174   4.0138   1.4362   1.9230   0.9605 2.090719 1.727767 
1 1 1  -36    5   11 f   9.0374   0.7307   85.394   13.032  100.159   18.348   70.364   18.512   9.8630   0.9302   8.2117   1.1272 1.651299 1.461390 
1 1 1  -36    5   12 o   9.2489   0.7197   89.556   13.074  108.318   18.488   70.792   18.490   10.263   0.9007   8.2346   1.1227 2.028733 1.439336 
1 1 1  -36    5   13 o   9.6266   0.6704   95.629   12.894  101.444   18.393   90.009   18.081   9.9210   0.9270   9.3323   0.9687 0.5886660 1.340771 
1 1 1  -36    5   14 o   6.6669   0.8792   48.080   11.396   41.258   16.362   54.507   15.881   6.1088   1.3727   7.2249   1.0990 -1.116117 1.758454 
1 1 1  -36    5   15 o   6.2503   0.9555   43.128   11.602   46.411   16.500   39.917   16.317   6.5045   1.3136   5.9961   1.3880 0.5083590 1.911053 
1 1 1  -36    5   16 o   5.9162   0.9509   39.054   11.381   27.137   16.549   49.747   15.677   4.9518   1.5228   6.8805   1.1392 -1.928774 1.901774 
1 1 1  -36    5   17 o   3.6948   0.9903   10.354   10.296   17.885   15.274   4.0827   13.938   4.2011   1.4719   3.1885   1.3253 1.012581 1.980624 
1 1 1  -36    5   18 o   14.793   0.5507  224.653   16.266  210.109   22.963  239.298   23.044   14.300   0.8029   15.285   0.7538 -0.9852934 1.101301 
1 1 1  -36    5   19 o   4.1300   0.9192   13.149   10.475   34.701   15.090  -6.8927   14.551   5.5579   1.3670   2.7021   1.2291 2.855802 1.838309 
1 1 1  -36    5   20 o   7.7240   0.7865   63.277   12.081   55.096   16.825   71.985   17.359   7.1847   1.1709   8.2634   1.0503 -1.078730 1.572970 
1 1 1  -36    5   21 o   3.3804   0.9464   5.5907   10.184  -4.8007   14.189   16.633   14.627   2.7330   1.2313   4.0278   1.4375 -1.294770 1.892785 
1 1 1  -36    5   22 o   10.258   0.6533  110.983   13.221   90.220   18.583  132.269   18.815   9.2367   1.0059   11.280   0.8340 -2.043468 1.306687 
1 1 1  -36    5   23 o   12.913   0.5754  173.769   14.742  148.408   20.736  199.683   20.961   11.922   0.8696   13.903   0.7539 -1.980176 1.150887 
1 1 1  -36    5   24 o   4.0576   0.9781   15.465   11.563  -9.0459   18.780   30.430   14.674   2.9859   1.3725   5.1293   1.3940 -2.143407 1.956263 
1 1 1  -36    5   25 o   3.8272   1.0063   14.410   10.320   16.798   14.693   12.083   14.500   3.9985   1.4393   3.6558   1.4069 0.3427365 2.012680 
1 1 1  -36    5   26 o   4.8522   1.0591   27.730   11.205   29.994   17.259   26.080   14.731   4.9948   1.5584   4.7096   1.4347 0.2851644 2.118196 
1 1 1  -36    5   27 o   3.8158   1.1670   7.7670   12.851   11.007   31.799   7.1345   14.049   4.3558   1.9089   3.2759   1.3429 1.079926 2.333929 
1 1 1  -36    5   28 o   5.6741   1.2864   37.182   13.832   52.740   32.669   33.784   15.268   6.0464   2.1494   5.3018   1.4139 0.7445984 2.572751 
1 1 1  -36    5   29 o   5.7081   1.2412   25.731   12.847   84.149   32.175   14.650   14.013   7.6879   2.0536   3.7283   1.3947 3.959610 2.482457 
1 1 1  -36    6    1 o   4.9393   0.9985   25.312   11.934   44.135   16.598   5.1668   17.172   6.3393   1.3505   3.5392   1.4710 2.800128 1.996938 
1 1 1  -36    6    2 o   4.4461   1.0451   18.352   11.890   4.5325   16.633   32.795   17.004   3.4641   1.4444   5.4281   1.5108 -1.963980 2.090207 
1 1 1  -36    6    3 o   7.1174   0.9334   55.352   12.827   66.600   17.881   43.429   18.410   7.9924   1.1187   6.2424   1.4945 1.749919 1.866760 
1 1 1  -36    6    4 o   15.700   0.5688  251.931   17.857  246.477   25.290  257.352   25.216   15.526   0.8144   15.874   0.7943 -0.3473349 1.137607 
1 1 1  -36    6    5 o   9.8300   0.6960   99.803   13.669  100.254   18.939   99.312   19.748   9.8606   0.9603   9.7993   1.0076 0.6129837E-01 1.391935 
1 1 1  -36    6    6 o   5.9994   1.0229   39.763   12.126   43.457   17.708   36.502   16.640   6.2638   1.4432   5.7349   1.4499 0.5288706 2.045764 
1 1 1  -36    6    7 o   7.0132   0.9064   53.022   12.299   41.281   17.183   65.356   17.611   6.1056   1.4319   7.9207   1.1117 -1.815084 1.812841 
1 1 1  -36    6    8 o   7.1642   0.8784   54.764   12.309   57.591   17.387   51.925   17.427   7.4178   1.1720   6.9106   1.3088 0.5071740 1.756828 
1 1 1  -36    6    9 o   4.7121   0.9519   22.180   10.839   40.584   15.436   4.2822   15.223   6.0919   1.3062   3.3323   1.3850 2.759608 1.903788 
1 1 1  -36    6   10 o   14.393   0.5732  212.036   16.479  225.170   23.349  199.003   23.260   14.847   0.7863   13.939   0.8343 0.9077473 1.146452 
1 1 1  -36    6   11 o   6.6089   0.9289   47.742   11.843   43.839   16.699   51.690   16.797   6.3113   1.3629   6.9064   1.2625 -0.5951204 1.857795 
1 1 1  -36    6   12 o   2.6943   0.8647  -7.6460   10.211 -12.3014   14.380  -2.9119   14.501   2.4973   1.1661   2.8913   1.2772 -0.3939433 1.729492 
1 1 1  -36    6   13 o   14.225   0.5602  206.986   15.935  210.522   22.653  203.522   22.421   14.346   0.7895   14.103   0.7949 0.2426805 1.120342 
1 1 1  -36    6   14 o   13.996   0.5679  201.186   15.841  218.947   22.316  183.146   22.490   14.637   0.7623   13.356   0.8420 1.281540 1.135805 
1 1 1  -36    6   15 o   15.179   0.5655  236.911   17.104  217.667   24.466  255.309   23.921   14.554   0.8405   15.803   0.7569 -1.248441 1.131078 
1 1 1  -36    6   16 o   15.496   0.5544  246.075   17.177  247.780   24.570  244.446   24.024   15.546   0.7902   15.447   0.7776 0.9891224E-01 1.108703 
1 1 1  -36    6   17 o   3.1748   0.9342   3.8651   9.8766   0.3646   14.724   6.7287   13.317   3.0558   1.3194   3.2938   1.3231 -0.2379205 1.868475 
1 1 1  -36    6   18 o   8.4798   0.7234   75.691   12.182   67.518   17.525   83.334   16.946   8.0069   1.0944   8.9526   0.9465 -0.9456253 1.446861 
1 1 1  -36    6   19 o   4.4505   1.0338   21.061   10.860   14.779   15.056   27.874   15.680   3.9364   1.4509   4.9647   1.4730 -1.028231 2.067544 
1 1 1  -36    6   20 o   7.9285   0.8512   65.836   12.944   86.946   20.484   51.804   16.701   9.0263   1.1347   6.8307   1.2692 2.195635 1.702466 
1 1 1  -36    6   21 o   9.8307   0.7336  104.337   14.057   91.115   21.484  114.235   18.589   9.2015   1.1674   10.460   0.8886 -1.258352 1.467136 
1 1 1  -36    6   22 o   5.6839   1.2161   33.993   13.218   51.273   27.535   28.818   15.068   6.3682   1.9653   4.9996   1.4330 1.368592 2.432249 
1 1 1  -36    6   23 o   4.8439   1.2058   25.800   13.273   26.640   26.940   25.531   15.252   4.9715   1.9164   4.7163   1.4639 0.2552638 2.411531 
1 1 1  -36    6   24 o   8.5016   0.9644   72.940   15.082  102.235   28.984   62.061   17.662   9.4406   1.5351   7.5626   1.1677 1.878003 1.928738 
1 1 1  -36    6   25 o   5.4002   1.2782   31.921   13.249   43.379   33.128   29.739   14.455   5.7571   2.1463   5.0434   1.3889 0.7137184 2.556497 
1 1 1  -36    6   26 o   4.0018   1.1859  -4.9295   12.989   42.926   31.420 -14.7934   14.265   5.6646   2.0945   2.3391   1.1130 3.325418 2.371842 
1 1 1  -36    6   27 o   3.2057   1.0435  -2.3561   12.615 -19.8426   31.118   1.0830   13.800   3.4944   1.6573   2.9171   1.2683 0.5773540 2.086920 
1 1 1  -36    6   28 o   9.3212   0.7129   93.267   13.210  108.339   19.791   81.158   17.739   10.007   0.9889   8.6354   1.0271 1.371486 1.425770 
1 1 1  -36    6   29 o   6.7513   0.9713   53.564   12.315   58.768   20.309   50.537   15.488   6.8929   1.5145   6.6096   1.2165 0.2833037 1.942553 
1 1 1  -36    7    1 o   3.2093   0.9610  -0.0348   11.045   9.4315   16.063  -8.5253   15.212   3.6916   1.4629   2.7270   1.2467 0.9645779 1.922095 
1 1 1  -36    7    2 o   5.3565   1.0232   31.510   12.149   47.781   17.097   14.913   17.268   6.6018   1.3406   4.1112   1.5462 2.490654 2.046469 
1 1 1  -36    7    3 o   7.9482   0.8247   66.266   13.056   59.099   18.312   73.677   18.620   7.4928   1.2220   8.4035   1.1079 -0.9107094 1.649418 
1 1 1  -36    7    4 o   8.0873   0.8615   70.531   13.092   49.060   18.214   93.485   18.832   6.6678   1.4099   9.5068   0.9905 -2.839023 1.722998 
1 1 1  -36    7    5 o   3.3743   0.9571   1.7495   11.067   16.719   15.415 -14.1737   15.899   4.1465   1.4762   2.6020   1.2186 1.544459 1.914206 
1 1 1  -36    7    6 o   12.750   0.6141  166.783   15.654  161.213   21.947  172.550   22.335   12.531   0.8757   12.969   0.8611 -0.4387217 1.228147 
1 1 1  -36    7    7 f   7.7721   0.8835   66.749   12.567   35.786   17.389  100.603   18.182   5.6593   1.5088   9.8850   0.9197 -4.225723 1.766981 
1 1 1  -36    7    8 o   8.9031   0.7371   82.371   13.087   75.065   18.413   89.829   18.605   8.4903   1.0844   9.3159   0.9986 -0.8256235 1.474106 
1 1 1  -36    7    9 o   5.5349   0.9809   33.852   11.530   50.401   16.396   17.661   16.217   6.8226   1.2476   4.2473   1.5139 2.575280 1.961709 
1 1 1  -36    7   10 o   7.1371   0.8423   54.400   11.695   48.724   16.600   59.994   16.479   6.6877   1.2878   7.5865   1.0861 -0.8987260 1.684614 
1 1 1  -36    7   11 o   3.0583   0.9308   0.3445   10.286  -0.7865   14.141   1.6154   14.991   2.9557   1.2845   3.1609   1.3473 -0.2051740 1.861506 
1 1 1  -36    7   12 o   10.392   0.6493  112.296   13.362  126.804   18.612   96.865   19.195   11.117   0.8371   9.6663   0.9929 1.450422 1.298674 
1 1 1  -36    7   13 o   7.5296   0.8267   61.598   11.820   74.171   16.366   47.888   17.090   8.4627   0.9670   6.5965   1.3411 1.866264 1.653333 
1 1 1  -36    7   14 o   12.158   0.6156  152.368   14.841  178.352   21.342  128.037   20.652   13.186   0.8092   11.129   0.9278 2.057575 1.231170 
1 1 1  -36    7   15 o   8.6255   0.7339   77.540   12.642   83.652   18.219   71.865   17.555   8.9602   1.0167   8.2909   1.0587 0.6692953 1.467826 
1 1 1  -36    7   16 o   4.8738   0.8729   25.691   11.807 -14.5776   19.570   48.739   14.806   2.9335   1.3666   6.8141   1.0864 -3.880596 1.745850 
1 1 1  -36    7   17 o   6.6275   0.9852   48.260   12.273   52.470   20.366   45.859   15.380   6.7861   1.5364   6.4689   1.2338 0.3172016 1.970420 
1 1 1  -36    7   18 o   8.0434   1.1267   82.810   14.922   55.533   30.283   91.556   17.148   6.7002   2.0599   9.3866   0.9134 -2.686444 2.253358 
1 1 1  -36    7   19 o   11.740   0.7969  138.244   16.510  165.858   33.179  129.156   19.034   12.321   1.3465   11.159   0.8528 1.161343 1.593836 
1 1 1  -36    7   20 o   4.4286   1.2002   18.327   13.394   20.969   27.115   17.475   15.405   4.7433   1.8940   4.1139   1.4745 0.6294084 2.400337 
1 1 1  -36    7   21 o   6.3883   1.1584   49.726   14.039   41.712   28.319   52.337   16.165   5.8045   2.0059   6.9720   1.1593 -1.167538 2.316784 
1 1 1  -36    7   22 o   6.9973   1.1708   56.308   14.634   63.395   28.780   53.837   16.995   7.0604   1.9657   6.9343   1.2723 0.1260357 2.341504 
1 1 1  -36    7   23 o   3.5308   1.0561   5.9141   12.653  -8.1834   24.029   11.323   14.884   3.4206   1.5650   3.6409   1.4186 -0.2203410 2.112235 
1 1 1  -36    7   24 o   4.3003   1.1951   17.242   13.194   17.560   28.765   17.157   14.849   4.5711   1.9022   4.0296   1.4473 0.5414419 2.390230 
1 1 1  -36    7   25 o   7.0144   0.9224   55.238   12.441   80.701   18.676   34.926   16.680   8.6320   1.0818   5.3969   1.4943 3.235100 1.844790 
1 1 1  -36    7   26 o   3.2245   0.9558   2.3372   10.653   14.064   16.458  -6.1182   13.975   3.8379   1.4927   2.6111   1.1942 1.226848 1.911621 
1 1 1  -36    7   27 o   6.3566   0.9597   47.972   11.976   40.121   17.981   54.230   16.055   5.7074   1.5398   7.0058   1.1458 -1.298410 1.919306 
1 1 1  -36    7   28 o   3.1964   0.9250   0.9695   10.352   18.551   15.677 -12.6239   13.785   4.0575   1.4828   2.3353   1.1062 1.722197 1.849987 
1 1 1  -36    7   29 o   3.5758   0.9500  -2.9925   11.142   33.533   18.475 -23.8730   13.969   5.1112   1.6149   2.0404   1.0010 3.070801 1.900012 
1 1 1  -36    8    1 o   6.9518   0.9506   55.197   12.838   82.311   18.048   27.428   18.264   8.9020   1.0137   5.0016   1.6084 3.900369 1.901202 
1 1 1  -36    8    2 o   7.5273   0.8575   59.750   12.907   59.705   18.095   59.798   18.417   7.5278   1.2018   7.5268   1.2234 0.1067638E-02 1.714988 
1 1 1  -36    8    3 o   6.1329   1.0086   41.974   12.269   32.148   17.243   52.051   17.462   5.3622   1.5317   6.9036   1.3127 -1.541405 2.017212 
1 1 1  -36    8    4 o   13.119   0.6165  176.524   16.126  158.369   22.322  196.341   23.321   12.403   0.8999   13.834   0.8429 -1.431423 1.232957 
1 1 1  -36    8    5 o   11.815   0.6326  144.009   14.884  159.077   21.057  128.962   21.043   12.452   0.8455   11.178   0.9413 1.274226 1.265252 
1 1 1  -36    8    6 o   7.8469   0.8722   66.605   13.050   51.262   18.466   81.910   18.443   6.8155   1.4015   8.8784   1.0387 -2.062916 1.744456 
1 1 1  -36    8    7 o   13.823   0.5799  195.776   16.027  201.961   22.684  189.611   22.647   14.046   0.8075   13.600   0.8326 0.4461727 1.159874 
1 1 1  -36    8    8 o   9.8245   0.6909   99.976   13.552  101.552   18.713   98.238   19.653   9.9172   0.9434   9.7317   1.0097 0.1854391 1.381887 
1 1 1  -36    8    9 o   2.4193   0.8020 -12.8963   9.8121 -16.1063   14.202  -9.9649   13.572   2.3494   1.1158   2.4893   1.1523 -0.1399510 1.603954 
1 1 1  -36    8   10 o   15.746   0.5536  253.642   17.430  247.760   24.637  259.536   24.663   15.559   0.7917   15.933   0.7740 -0.3735657 1.107206 
1 1 1  -36    8   11 o   3.7108   1.0153   9.5359   11.442  -3.2804   18.088   18.086   14.774   3.2124   1.4224   4.2091   1.4491 -0.9967284 2.030578 
1 1 1  -36    8   12 o   13.701   0.6041  192.060   16.490  204.271   24.659  182.182   22.178   14.084   0.8754   13.319   0.8326 0.7648363 1.208130 
1 1 1  -36    8   13 o   4.8378   1.0863   24.268   11.927   34.792   18.476   16.750   15.616   5.5401   1.5865   4.1356   1.4844 1.404454 2.172612 
1 1 1  -36    8   14 o   3.8296   1.1113   9.6871   12.312  -6.0352   28.047   13.440   13.703   3.8650   1.7372   3.7942   1.3864 0.7075834E-01 2.222554 
1 1 1  -36    8   15 o   3.3171   1.0343  -0.1760   12.484 -22.8475   27.084   5.9404   14.068   3.3290   1.5689   3.3051   1.3481 0.2393937E-01 2.068557 
1 1 1  -36    8   16 o   4.7553   1.1087   26.403   13.079  -1.6113   27.747   34.405   14.829   3.9672   1.7589   5.5435   1.3501 -1.576275 2.217329 
1 1 1  -36    8   17 o   2.9962   0.9730  -6.3844   12.001 -29.4599   26.384  -0.3642   13.476   3.1075   1.4882   2.8849   1.2539 0.2226036 1.945986 
1 1 1  -36    8   18 o   6.2809   1.1790   47.495   13.744   41.765   28.712   49.198   15.654   5.8772   2.0204   6.6846   1.2157 -0.8073330 2.357937 
1 1 1  -36    8   19 o   5.2053   1.1851   31.829   13.104   25.770   27.507   33.608   14.904   4.9858   1.9324   5.4247   1.3726 -0.4389024 2.370272 
1 1 1  -36    8   20 o   5.5668   1.1659   24.228   13.075   69.100   27.561   11.197   14.853   7.4878   1.8510   3.6459   1.4180 3.841898 2.331711 
1 1 1  -36    8   21 o   11.356   0.6498  133.702   14.667  155.195   22.087  116.745   19.617   12.170   0.9074   10.543   0.9304 1.627023 1.299619 
1 1 1  -36    8   22 f   4.1052   1.0416   13.568   11.496   30.665   18.183   2.1823   14.837   5.1020   1.6007   3.1083   1.3330 1.993698 2.083105 
1 1 1  -36    8   23 o   8.2717   0.7709   71.602   12.572   86.670   19.908   61.608   16.213   8.9651   1.1103   7.5783   1.0697 1.386744 1.541784 
1 1 1  -36    8   24 f   5.7279   1.0786   38.432   12.386   45.370   19.709   33.904   15.923   6.1078   1.5958   5.3481   1.4515 0.7596555 2.157195 
1 1 1  -36    8   25 o   3.9423   1.0085   12.820   11.050   29.063   16.887   0.6570   14.613   4.9098   1.5430   2.9749   1.2991 1.934918 2.017060 
1 1 1  -36    8   26 o   2.8054   0.8957  -6.7357   10.574   4.4904   16.890 -13.9721   13.561   3.3277   1.4245   2.2831   1.0861 1.044553 1.791320 
1 1 1  -36    8   27 o   6.3900   0.9317   46.582   11.746   65.137   17.749   32.121   15.669   7.6496   1.1601   5.1304   1.4582 2.519170 1.863381 
1 1 1  -36    8   28 o   3.0135   0.9168  -1.8882   10.630   13.006   15.874 -13.9970   14.313   3.6855   1.4563   2.3414   1.1143 1.344156 1.833697 
1 1 1  -36    9    1 o   5.5110   1.0053   33.272   11.870   17.611   16.364   50.660   17.243   4.2303   1.5194   6.7916   1.3170 -2.561324 2.010696 
1 1 1  -36    9    2 o   6.0518   1.0239   40.852   12.377   31.084   17.118   51.554   17.917   5.2651   1.5327   6.8384   1.3579 -1.573294 2.047711 
1 1 1  -36    9    3 o   4.3844   1.0707   19.706   11.506   23.223   15.989   15.929   16.569   4.6402   1.5062   4.1286   1.5220 0.5116653 2.141309 
1 1 1  -36    9    4 o   6.3208   0.9541   44.298   12.165   24.888   17.024   64.551   17.389   4.7892   1.5541   7.8525   1.1072 -3.063256 1.908216 
1 1 1  -36    9    5 o   2.9843   0.9216  -1.7176   10.469   2.0181   14.932  -5.3292   14.682   3.1718   1.3481   2.7968   1.2570 0.3749738 1.843217 
1 1 1  -36    9    6 o   5.2617   1.0013   30.723   11.637   45.709   16.227   14.853   16.698   6.4574   1.3014   4.0661   1.5222 2.391243 2.002688 
1 1 1  -36    9    7 o   6.4100   0.9734   44.041   12.545   65.655   18.812   26.731   16.835   7.8918   1.1919   4.9282   1.5393 2.963615 1.946798 
1 1 1  -36    9    8 o   7.1315   0.9539   53.928   13.194   72.167   20.210   40.381   17.418   8.2611   1.2232   6.0018   1.4641 2.259326 1.907809 
1 1 1  -36    9    9 o   5.1011   1.1018   30.628   13.763   3.9507   24.863   42.415   16.526   4.0176   1.7243   6.1846   1.3720 -2.167037 2.203557 
1 1 1  -36    9   10 o   9.4630   0.8378   89.841   15.108  110.235   26.581   80.108   18.363   10.163   1.3077   8.7631   1.0477 1.399852 1.675670 
1 1 1  -36    9   11 o   7.4269   1.0242   59.138   14.031   65.585   24.806   56.105   17.015   7.5598   1.6838   7.2941   1.1664 0.2656808 2.048326 
1 1 1  -36    9   12 o   7.3233   1.0138   57.915   13.698   62.523   24.125   55.723   16.640   7.3743   1.6740   7.2724   1.1440 0.1018772 2.027627 
1 1 1  -36    9   13 o   5.0000   1.1078   29.246   13.234   9.4182   23.744   38.181   15.940   4.1578   1.7291   5.8422   1.3852 -1.684390 2.215535 
1 1 1  -36    9   14 o   2.4562   0.8676 -30.2117   11.532 -30.2133   26.142 -30.2114   12.850   3.0863   1.4789   1.8262   0.9075 1.260098 1.735156 
1 1 1  -36    9   15 o   3.9161   1.0819   12.864   12.051  -4.9025   25.227   18.117   13.718   3.6851   1.6526   4.1470   1.3969 -0.4618754 2.163833 
1 1 1  -36    9   16 o   5.6018   1.0591   36.811   12.089   30.311   19.551   40.834   15.381   5.1559   1.6647   6.0478   1.3096 -0.8918896 2.118107 
1 1 1  -36    9   17 o   3.7671   0.9971   4.0902   10.957   29.079   18.673  -9.0312   13.531   5.0395   1.6269   2.4947   1.1533 2.544764 1.994192 
1 1 1  -36    9   18 o   7.0940   0.9125   53.946   12.515   65.546   19.990   46.470   16.049   7.7501   1.2896   6.4379   1.2913 1.312207 1.825028 
1 1 1  -36    9   19 o   5.6689   1.0248   38.947   11.823   27.779   19.174   45.800   15.018   4.9171   1.6514   6.4206   1.2140 -1.503531 2.049661 
1 1 1  -36    9   20 o   4.9425   1.0252   29.339   11.097   19.043   18.664   34.968   13.801   4.3208   1.6109   5.5642   1.2684 -1.243413 2.050332 
1 1 1  -36    9   21 o   7.0629   0.9421   58.717   12.558   42.193   19.261   70.937   16.563   5.9508   1.5886   8.1750   1.0130 -2.224196 1.884122 
1 1 1  -36    9   22 o   4.3937   1.0878   21.481   11.805   17.633   18.941   23.924   15.094   4.2184   1.6116   4.5689   1.4615 -0.3505259 2.175592 
1 1 1  -36    9   23 o   12.582   0.6185  164.875   15.478  182.483   23.440  151.261   20.610   13.161   0.8905   12.004   0.8585 1.157135 1.236918 
1 1 1  -36    9   24 o   6.9340   0.9816   59.284   12.853   41.360   20.542   70.815   16.476   5.7525   1.6803   8.1154   1.0151 -2.362954 1.963142 
1 1 1  -36    9   25 o   2.5557   0.8410 -15.5314   10.402   1.9708   16.562 -26.9332   13.368   3.1879   1.3878   1.9234   0.9504 1.264461 1.682045 
1 1 1  -36    9   26 o   7.6017   0.8731   65.543   12.262  100.100   18.301   37.395   16.517   9.6584   0.9474   5.5450   1.4668 4.113343 1.746155 
1 1 1  -36    9   27 o   3.3072   0.9840   6.2174   10.877   9.2519   17.161   4.1801   14.061   3.5434   1.4715   3.0711   1.3068 0.4722743 1.968020 
1 1 1  -36   10    1 o   4.5887   1.0605   22.222   11.644   30.773   16.360   13.443   16.577   5.2272   1.4916   3.9502   1.5081 1.276958 2.121077 
1 1 1  -36   10    2 o   4.3113   1.0964   18.365   12.350   10.790   19.103   23.805   16.189   3.9475   1.5850   4.6752   1.5154 -0.7277703 2.192847 
1 1 1  -36   10    3 o   4.5764   1.0895   18.896   12.655   36.291   19.243   5.6375   16.799   5.6405   1.6202   3.5122   1.4570 2.128324 2.178959 
1 1 1  -36   10    4 o   2.9155   0.9295  -5.7022   11.164  -5.2993   17.962  -5.9558   14.250   3.1118   1.3950   2.7192   1.2287 0.3925786 1.858977 
1 1 1  -36   10    5 o   10.013   0.8896  108.511   16.287  101.480   29.047  111.736   19.670   9.6423   1.5062   10.384   0.9471 -0.7420616 1.779231 
1 1 1  -36   10    6 o   5.0791   1.1836   28.632   13.553   24.172   24.382   30.626   16.304   4.9334   1.8409   5.2247   1.4884 -0.2912965 2.367276 
1 1 1  -36   10    7 o   6.6414   1.1176   45.969   13.784   64.037   25.142   38.204   16.482   7.4440   1.7228   5.8387   1.4241 1.605325 2.235261 
1 1 1  -36   10    8 o   6.6551   1.1358   46.989   13.982   61.550   25.768   40.912   16.645   7.2590   1.7869   6.0511   1.4027 1.207884 2.271683 
1 1 1  -36   10    9 o   5.2615   1.0196   33.877   13.118   0.5665   22.955   50.031   15.986   3.7418   1.6313   6.7811   1.2237 -3.039257 2.039261 
1 1 1  -36   10   10 o   3.6923   1.0591   4.8689   11.761   18.721   20.656  -1.7763   14.307   4.4737   1.6893   2.9109   1.2779 1.562711 2.118169 
1 1 1  -36   10   11 o   9.8830   0.8441  104.741   15.350  100.225   27.276  106.834   18.570   9.6087   1.4193   10.157   0.9141 -0.5486841 1.688225 
1 1 1  -36   10   12 o   3.4749   0.9692   6.6167   10.789  -6.8884   16.654   16.385   14.164   2.9182   1.3226   4.0316   1.4171 -1.113408 1.938412 
1 1 1  -36   10   13 o   7.6365   0.9116   66.604   12.894   49.123   19.888   79.280   16.936   6.5523   1.5431   8.7207   0.9710 -2.168430 1.823196 
1 1 1  -36   10   14 o   6.6362   0.9873   46.752   12.377   62.735   20.658   37.802   15.459   7.4725   1.4345   5.7998   1.3568 1.672622 1.974516 
1 1 1  -36   10   15 o   2.9505   0.9359  -8.5016   11.195   5.3981   18.635 -16.3497   14.003   3.6014   1.5171   2.2996   1.0966 1.301839 1.871889 
1 1 1  -36   10   16 o   4.0869   1.0405   11.607   11.531   31.323   18.746  -0.3945   14.626   5.1937   1.6247   2.9801   1.3006 2.213651 2.081098 
1 1 1  -36   10   17 o   3.1662   0.9275   2.2440   10.637 -17.4488   18.086   12.657   13.152   2.6760   1.2675   3.6565   1.3544 -0.9804778 1.854990 
1 1 1  -36   10   18 o   7.5705   0.8968   60.380   12.745   94.650   20.224   37.806   16.414   9.4243   1.0730   5.7168   1.4372 3.707412 1.793510 
1 1 1  -36   10   19 o   4.6962   1.0740   25.095   11.311   24.485   18.582   25.455   14.257   4.6744   1.6243   4.7180   1.4056 -0.4356384E-01 2.148049 
1 1 1  -36   10   20 o   9.7930   0.7018  101.920   13.473   99.538   21.059  103.571   17.530   9.6379   1.0925   9.9481   0.8811 -0.3101778 1.403522 
1 1 1  -36   10   21 o   11.238   0.6304  132.034   14.067  137.216   21.365  128.068   18.689   11.404   0.9367   11.072   0.8440 0.3321581 1.260844 
1 1 1  -36   10   22 o   9.1092   0.7679   90.886   13.658   81.105   20.905   98.170   18.042   8.5896   1.2169   9.6289   0.9368 -1.039292 1.535746 
1 1 1  -36   10   23 o   4.4708   1.0825   21.197   11.810   33.187   18.547   13.020   15.316   5.2092   1.6138   3.7324   1.4432 1.476804 2.165019 
1 1 1  -36   10   24 o   5.1328   1.0483   27.679   12.210   52.709   19.656   11.951   15.581   6.6026   1.5200   3.6630   1.4442 2.939593 2.096678 
1 1 1  -36   10   25 o   8.9366   0.7308   86.671   12.997   86.904   19.344   86.479   17.548   8.9114   1.0854   8.9618   0.9790 -0.5045414E-01 1.461700 
1 1 1  -36   10   26 o   10.987   0.6526  130.085   14.195  126.407   21.428  132.962   18.949   10.788   0.9931   11.186   0.8470 -0.3977041 1.305274 
1 1 1  -36   10   27 o   3.0919   0.9404  -0.8898   11.274 -14.1785   15.689   13.297   16.211   2.4697   1.1729   3.7141   1.4703 -1.244353 1.880807 
1 1 1  -36   11    1 o   6.6770   1.1155   55.184   14.641   35.232   25.962   64.488   17.728   5.5485   1.9204   7.8055   1.1356 -2.256959 2.231054 
1 1 1  -36   11    2 o   7.1942   1.1038   64.058   14.908   42.060   26.211   74.578   18.125   5.9662   1.9277   8.4222   1.0760 -2.456008 2.207667 
1 1 1  -36   11    3 o   8.8473   0.9331   81.304   15.647   93.707   27.524   75.382   19.020   9.2430   1.4889   8.4517   1.1252 0.7913437 1.866278 
1 1 1  -36   11    4 o   7.5016   1.0814   65.666   14.844   55.111   26.065   70.733   18.059   6.8051   1.8614   8.1981   1.1014 -1.392941 2.162849 
1 1 1  -36   11    5 o   4.1757   1.1382   10.554   13.010   28.135   23.108   2.3945   15.742   5.1029   1.8084   3.2485   1.3825 1.854368 2.276326 
1 1 1  -36   11    6 o   4.9676   1.1836   27.251   13.488   22.581   24.681   29.240   16.106   4.8366   1.8416   5.0987   1.4874 -0.2621155 2.367293 
1 1 1  -36   11    7 o   8.5523   0.8042   76.734   13.595   80.432   21.072   74.096   17.793   8.6974   1.2114   8.4073   1.0582 0.2900839 1.608477 
1 1 1  -36   11    8 o   5.3422   0.9532   32.559   12.208   5.4547   18.772   52.424   16.070   3.6404   1.5275   7.0441   1.1407 -3.403650 1.906390 
1 1 1  -36   11    9 o   7.3860   0.9210   57.722   12.961   85.022   20.032   38.064   16.999   8.9778   1.1157   5.7943   1.4658 3.183459 1.842055 
1 1 1  -36   11   10 o   2.6641   0.8410  -9.7497   10.248 -31.0240   16.055   4.8750   13.312   2.1595   1.0622   3.1687   1.3041 -1.009215 1.681903 
1 1 1  -36   11   11 o   9.0680   0.7440   87.166   13.321   80.402   19.972   92.586   17.878   8.7069   1.1469   9.4291   0.9480 -0.7221155 1.487998 
1 1 1  -36   11   12 o   7.4646   0.9001   59.381   12.846   81.608   19.662   42.826   16.969   8.7751   1.1204   6.1540   1.4091 2.621104 1.800178 
1 1 1  -36   11   13 o   10.155   0.7057  105.784   14.168  128.586   22.007   89.646   18.515   11.070   0.9940   9.2397   1.0019 1.830456 1.411307 
1 1 1  -36   11   14 o   4.0891   1.0705   16.456   11.502   13.804   18.692   18.073   14.592   4.0362   1.5849   4.1420   1.4394 -0.1057863 2.140920 
1 1 1  -36   11   15 o   6.7333   0.9738   50.405   12.359   55.905   20.230   47.131   15.610   6.9581   1.4980   6.5086   1.2446 0.4495797 1.947561 
1 1 1  -36   11   16 o   7.7615   0.9105   69.432   12.927   56.276   20.963   77.504   16.421   6.9388   1.5497   8.5843   0.9564 -1.645581 1.821086 
1 1 1  -36   11   17 o   3.9802   0.9777   15.290   11.102  -5.7378   18.484   27.155   13.885   3.0874   1.3968   4.8731   1.3684 -1.785662 1.955422 
1 1 1  -36   11   18 o   6.1696   1.0201   43.898   12.200   44.996   19.174   43.152   15.813   6.1735   1.5540   6.1658   1.3220 0.7644176E-02 2.040297 
1 1 1  -36   11   19 o   9.9128   0.6921  104.806   13.365   99.657   21.094  108.259   17.275   9.6400   1.0941   10.186   0.8480 -0.5456161 1.384237 
1 1 1  -36   11   20 o   4.7047   0.9972   26.780   10.786   13.114   18.188   34.192   13.395   3.9192   1.5555   5.4903   1.2481 -1.571155 1.994381 
1 1 1  -36   11   21 o   6.8704   0.9522   53.594   12.357   57.210   19.857   51.310   15.785   6.9795   1.4690   6.7612   1.2119 0.2183747 1.904353 
1 1 1  -36   11   22 o   3.2487   0.9768   4.2076   11.151  -2.6032   18.159   8.3311   14.130   3.1322   1.4035   3.3652   1.3589 -0.2330744 1.953581 
1 1 1  -36   11   23 o   7.2674   0.9412   69.640   12.688   29.193   19.720   98.214   16.575   4.8917   1.6747   9.6431   0.8594 -4.751445 1.882318 
1 1 1  -36   11   24 o   4.7510   1.0664   23.733   11.430   41.839   19.282   13.924   14.193   5.7859   1.6083   3.7160   1.4009 2.069882 2.132869 
1 1 1  -36   11   25 o   3.8136   1.0240   14.512   10.788   19.777   16.242   10.354   14.432   4.1614   1.5110   3.4658   1.3825 0.6955798 2.048029 
1 1 1  -36   11   26 o   2.5400   0.8417 -10.3958   10.528  -7.8435   16.457 -12.1639   13.698   2.7447   1.2699   2.3352   1.1052 0.4094584 1.683478 
1 1 1  -36   12    1 o   3.9073   1.1115   11.526   13.022   4.0492   23.268   14.936   15.713   3.8491   1.6602   3.9655   1.4782 -0.1164277 2.222920 
1 1 1  -36   12    2 o   5.7832   1.0881   37.973   12.680   43.841   19.716   33.834   16.558   6.1345   1.5929   5.4320   1.4827 0.7025647 2.176143 
1 1 1  -36   12    3 o   6.4017   1.0276   47.785   13.063   36.080   20.388   55.936   17.013   5.5620   1.6863   7.2414   1.1747 -1.679379 2.055168 
1 1 1  -36   12    4 o   4.8918   1.0741   24.375   11.990   40.359   18.896   13.603   15.513   5.9058   1.5720   3.8779   1.4640 2.027882 2.148182 
1 1 1  -36   12    5 o   5.0223   1.1090   27.987   12.267   33.282   18.908   24.139   16.119   5.3748   1.6227   4.6697   1.5120 0.7051582 2.217966 
1 1 1  -36   12    6 o   3.1479   0.9320  -4.5767   11.754 -31.7636   18.314   14.466   15.328   2.3664   1.1578   3.9294   1.4609 -1.562976 1.864068 
1 1 1  -36   12    7 o   4.2439   1.0876   17.804   11.803   20.715   18.021   15.617   15.620   4.4653   1.5954   4.0224   1.4786 0.4429121 2.175221 
1 1 1  -36   12    8 o   4.4219   1.0934   20.002   11.799   25.178   18.409   16.395   15.371   4.7795   1.6181   4.0642   1.4708 0.7152286 2.186713 
1 1 1  -36   12    9 o   9.4330   0.7593   91.679   13.814  130.969   21.225   62.806   18.194   11.201   0.9475   7.6652   1.1868 3.535542 1.518620 
1 1 1  -36   12   10 o   12.794   0.6215  168.981   15.844  182.796   23.683  157.788   21.317   13.257   0.8932   12.332   0.8643 0.9249849 1.242934 
1 1 1  -36   12   11 o   5.3358   1.0714   31.774   11.962   41.416   18.567   24.931   15.640   5.9671   1.5440   4.7045   1.4858 1.262536 2.142777 
1 1 1  -36   12   12 o   5.1114   1.0624   28.686   11.644   39.949   18.212   20.899   15.143   5.8523   1.5364   4.3705   1.4676 1.481859 2.124751 
1 1 1  -36   12   13 o   3.3787   1.0073   4.7269   11.384   4.4938   18.420   4.8709   14.481   3.5195   1.4966   3.2379   1.3487 0.2816546 2.014698 
1 1 1  -36   12   14 o   4.1352   1.0881   16.663   11.598   18.429   19.772   15.737   14.321   4.3321   1.6486   3.9383   1.4206 0.3938186 2.176249 
1 1 1  -36   12   15 o   3.4057   0.9782   0.6536   11.094   19.855   17.772 -11.6062   14.201   4.3475   1.5803   2.4638   1.1532 1.883737 1.956328 
1 1 1  -36   12   16 o   4.7993   1.0864   25.299   11.511   32.506   18.926   21.068   14.501   5.2458   1.6311   4.3527   1.4355 0.8931317 2.172782 
1 1 1  -36   12   17 o   11.710   0.6441  141.583   14.901  158.779   23.372  129.807   19.341   12.274   0.9521   11.146   0.8676 1.127628 1.288103 
1 1 1  -36   12   18 o   5.3337   1.0929   33.105   12.078   36.466   19.583   31.042   15.345   5.5050   1.6490   5.1624   1.4346 0.3426447 2.185741 
1 1 1  -36   12   19 o   4.0627   0.9321   16.423   10.853  -9.4532   17.840   31.627   13.674   2.8791   1.3286   5.2464   1.3078 -2.367362 1.864273 
1 1 1  -36   12   20 o   4.3698   1.0758   21.372   11.280   21.364   18.742   21.376   14.125   4.4104   1.6198   4.3292   1.4162 0.8120728E-01 2.151602 
1 1 1  -36   12   21 o   3.1636   0.9620   3.1583   10.814  -1.5283   18.085   5.7665   13.492   3.1664   1.4110   3.1607   1.3080 0.5646706E-02 1.924025 
1 1 1  -36   12   22 o   9.3603   0.7112   93.025   13.086  101.798   20.827   87.302   16.821   9.6707   1.0768   9.0500   0.9293 0.6206236 1.422410 
1 1 1  -36   12   23 o   4.5047   1.1095   23.971   12.196   23.838   18.676   24.069   16.104   4.5066   1.6227   4.5029   1.5135 0.3707886E-02 2.218938 
1 1 1  -36   12   24 o   4.3313   1.0684   21.708   12.550   5.7598   19.824   32.375   16.212   3.5404   1.5297   5.1221   1.4918 -1.581757 2.136714 
1 1 1  -36   12   25 o   6.9937   0.9345   57.871   12.685   50.111   18.431   64.853   17.484   6.3802   1.4740   7.6071   1.1492 -1.226939 1.869059 
1 1 1  -36   13    1 o   4.0640   1.0062   15.500   11.011   27.406   15.427   3.1331   15.722   4.8849   1.4637   3.2431   1.3810 1.641801 2.012367 
1 1 1  -36   13    2 o   8.2698   0.8707   75.682   13.803   68.126   20.749   81.680   18.487   7.7677   1.3865   8.7720   1.0538 -1.004364 1.741469 
1 1 1  -36   13    3 o   4.1310   1.0241   9.9758   12.081   35.588   18.855  -7.8631   15.736   5.4985   1.6109   2.7635   1.2651 2.735096 2.048275 
1 1 1  -36   13    4 o   8.1282   0.8447   70.476   13.655   81.468   20.399   61.552   18.381   8.7081   1.1713   7.5482   1.2176 1.159913 1.689465 
1 1 1  -36   13    5 o   5.4145   1.0854   33.301   12.244   40.937   18.857   27.734   16.100   5.9090   1.5692   4.9199   1.5001 0.9891081 2.170861 
1 1 1  -36   13    6 o   5.8192   0.9926   37.140   11.799   57.065   18.094   22.400   15.562   7.1438   1.3149   4.4947   1.4873 2.649116 1.985168 
1 1 1  -36   13    7 o   7.0451   0.9711   59.352   12.904   39.406   20.178   73.156   16.786   5.7626   1.6602   8.3277   1.0078 -2.565075 1.942164 
1 1 1  -36   13    8 o   4.5969   1.0795   21.058   12.035   35.894   18.703   10.573   15.723   5.5256   1.6003   3.6681   1.4493 1.857500 2.159032 
1 1 1  -36   13    9 o   6.4606   0.9550   45.091   12.693   79.087   19.438   19.822   16.759   8.5955   1.1307   4.3256   1.5393 4.269926 1.909948 
1 1 1  -36   13   10 o   10.831   0.6884  122.377   14.815  143.454   22.045  105.019   20.006   11.691   0.9429   9.9715   1.0032 1.719055 1.376724 
1 1 1  -36   13   11 o   8.6167   0.7927   81.662   13.214   65.358   19.825   94.694   17.725   7.7332   1.2818   9.5001   0.9329 -1.766979 1.585346 
1 1 1  -36   13   12 o   8.5281   0.7575   77.951   12.709   74.453   19.506   80.532   16.754   8.3082   1.1739   8.7481   0.9576 -0.4399033 1.514924 
1 1 1  -36   13   13 o   3.6256   1.0347   6.8181   11.432   18.140   18.884   0.2683   14.363   4.2749   1.6149   2.9762   1.2940 1.298730 2.069403 
1 1 1  -36   13   14 o   10.261   0.7096  113.254   14.189  101.460   21.918  121.763   18.617   9.7184   1.1276   10.803   0.8617 -1.084534 1.419163 
1 1 1  -36   13   15 o   5.1986   1.0897   29.293   11.945   43.247   19.940   21.483   14.918   6.0106   1.6214   4.3867   1.4564 1.623907 2.179444 
1 1 1  -36   13   16 f   4.0933   1.0640   17.082   11.207   16.851   18.424   17.218   14.119   4.1602   1.5895   4.0264   1.4149 0.1337976 2.128006 
1 1 1  -36   13   17 o   7.7547   0.8694   66.905   12.697   64.830   20.449   68.206   16.198   7.5063   1.4140   8.0031   1.0120 -0.4967937 1.738834 
1 1 1  -36   13   18 o   6.7456   0.9629   54.443   12.250   42.139   19.876   61.980   15.556   5.8787   1.6325   7.6126   1.0217 -1.733883 1.925846 
1 1 1  -36   13   19 o   7.0923   0.9865   61.591   13.341   40.356   20.395   77.473   17.638   5.7013   1.6768   8.4834   1.0395 -2.782085 1.972914 
1 1 1  -36   13   20 o   9.2391   0.7806   93.529   14.253   89.645   21.534   96.557   19.015   9.0006   1.1963   9.4775   1.0032 -0.4769602 1.561204 
1 1 1  -36   13   21 o   3.8642   0.9839   12.022   11.915 -13.1418   18.740   29.094   15.436   2.8071   1.3173   4.9213   1.4618 -2.114275 1.967770 
1 1 1  -36   13   22 f   4.5590   1.1134   23.746   12.958   35.061   18.513   12.878   18.143   5.2953   1.6072   3.8227   1.5412 1.472597 2.226755 
1 1 1  -36   13   23 o   3.4198   1.0141   5.8481   12.181  -3.9571   17.698   14.672   16.790   2.9990   1.3608   3.8407   1.5038 -0.8417349 2.028148 
1 1 1  -36   13   24 o   8.4120   0.9739   86.209   15.203  111.660   21.048   58.441   21.985   10.075   1.0445   6.7485   1.6440 3.326996 1.947765 
1 1 1  -36   14    1 o   7.6988   0.8051   63.738   12.395   62.220   17.438   65.288   17.623   7.6022   1.1469   7.7953   1.1303 -0.1930809 1.610273 
1 1 1  -36   14    2 o   4.7835   1.1331   25.407   12.580   30.771   19.904   21.838   16.234   5.1223   1.6814   4.4447   1.5195 0.6775665 2.266246 
1 1 1  -36   14    3 o   4.7823   1.1158   25.786   12.279   29.159   18.890   23.317   16.160   5.0085   1.6377   4.5561   1.5159 0.4523211 2.231610 
1 1 1  -36   14    4 o   3.1197   0.9600  -0.7688   11.146   6.1756   17.259  -5.7380   14.600   3.5116   1.4684   2.7277   1.2371 0.7839007 1.920062 
1 1 1  -36   14    5 o   3.4878   1.0124   4.8599   11.479   15.670   17.833  -2.7866   14.999   4.0823   1.5628   2.8933   1.2875 1.188936 2.024827 
1 1 1  -36   14    6 o   4.0343   1.0549   16.216   11.330   12.365   17.589   18.947   14.812   3.8725   1.5320   4.1961   1.4506 -0.3235641 2.109818 
1 1 1  -36   14    7 o   6.2162   1.0289   44.179   12.471   49.306   19.124   40.386   16.449   6.5086   1.4999   5.9238   1.4089 0.5847559 2.057882 
1 1 1  -36   14    8 o   8.5385   0.7574   77.137   12.870   83.484   19.407   72.155   17.195   8.8361   1.0981   8.2408   1.0433 0.5953550 1.514702 
1 1 1  -36   14    9 o   4.3141   0.9351   19.430   11.065  -6.5848   17.766   35.914   14.142   2.9932   1.3602   5.6351   1.2835 -2.641959 1.870207 
1 1 1  -36   14   10 o   6.6211   0.9655   49.336   12.231   53.815   18.986   46.158   15.992   6.8423   1.4333   6.4000   1.2938 0.4422369 1.930927 
1 1 1  -36   14   11 o   12.395   0.6276  160.336   15.511  165.484   22.984  156.031   21.020   12.560   0.9150   12.230   0.8594 0.3302679 1.255283 
1 1 1  -36   14   12 o   5.3264   1.0470   32.802   11.473   36.161   17.521   30.281   15.180   5.5402   1.5305   5.1127   1.4291 0.4274988 2.093983 
1 1 1  -36   14   13 o   4.4227   1.0815   21.794   11.616   17.916   18.949   24.128   14.703   4.2494   1.6147   4.5959   1.4390 -0.3464832 2.162915 
1 1 1  -36   14   14 o   4.9449   1.1061   27.223   12.625   39.785   18.996   17.283   16.898   5.7645   1.5942   4.1253   1.5338 1.639246 2.212240 
1 1 1  -36   14   15 o   6.4498   0.9853   45.640   13.201   78.715   20.286   21.345   17.386   8.4950   1.1940   4.4046   1.5678 4.090425 1.970648 
1 1 1  -36   14   16 o   5.6196   1.0952   37.926   12.682   37.204   18.870   38.521   17.126   5.5419   1.6081   5.6973   1.4871 -0.1554670 2.190303 
1 1 1  -36   14   17 o   4.4153   1.1054   20.917   12.916   9.5783   18.540   31.608   18.003   3.7161   1.5352   5.1145   1.5909 -1.398384 2.210842 
1 1 1  -36   14   18 o   4.2632   1.1196   18.860   13.105   27.291   18.627   10.596   18.441   4.7778   1.6276   3.7487   1.5379 1.029128 2.239246 
1 1 1  -36   14   19 o   5.0459   0.9802   23.977   13.622   60.576   19.613 -10.1318   18.933   7.1733   1.4173   2.9185   1.3545 4.254769 1.960446 
1 1 1  -36   14   20 o   7.0595   1.0342   59.553   14.111   60.496   19.576   58.532   20.359   7.1534   1.4184   6.9655   1.5053 0.1878562 2.068309 
1 1 1  -36   14   21 o   3.1710   0.9752  -2.1657   12.258   12.613   17.728 -15.7022   16.967   3.7798   1.5236   2.5621   1.2176 1.217693 1.950391 
1 1 1  -36   14   22 o   3.6077   0.9971   6.9989   12.218 -14.1954   18.021   25.027   16.621   2.6858   1.2701   4.5296   1.5375 -1.843789 1.994220 
1 1 1  -36   14   23 o   4.7354   1.1179   26.370   13.322   42.152   19.470   12.473   18.269   5.7141   1.6260   3.7566   1.5347 1.957508 2.235866 
1 1 1  -36   15    1 f   9.6372   0.7018   98.590   13.516   95.071   19.235  102.021   18.996   9.4532   1.0174   9.8211   0.9671 -0.3678980 1.403669 
1 1 1  -36   15    2 o   5.4620   1.0808   35.714   12.391   29.807   18.812   40.241   16.468   5.0326   1.6338   5.8913   1.4153 -0.8587484 2.161566 
1 1 1  -36   15    3 o   4.3024   1.0480   16.467   11.674   34.142   18.233   4.1885   15.197   5.3621   1.5878   3.2426   1.3681 2.119473 2.095947 
1 1 1  -36   15    4 o   3.5877   1.0157   6.1447   11.347   19.659   17.944  -2.8604   14.648   4.3256   1.5856   2.8499   1.2699 1.475724 2.031436 
1 1 1  -36   15    5 o   4.0652   1.0674   15.001   11.732   24.509   17.949   7.9088   15.502   4.6562   1.5976   3.4743   1.4159 1.181890 2.134723 
1 1 1  -36   15    6 o   10.165   0.7111  109.767   14.300  108.197   21.759  110.961   18.973   10.056   1.0819   10.275   0.9232 -0.2194395 1.422269 
1 1 1  -36   15    7 o   4.2346   1.0797   19.014   11.745   15.344   18.279   21.594   15.327   4.0694   1.5758   4.3999   1.4765 -0.3305073 2.159455 
1 1 1  -36   15    8 f   6.3560   1.0195   45.683   12.622   57.849   19.469   36.862   16.578   7.0948   1.4216   5.6172   1.4616 1.477561 2.038961 
1 1 1  -36   15    9 o   6.4468   0.9909   46.251   12.389   62.897   19.305   34.594   16.154   7.4517   1.3448   5.4420   1.4558 2.009705 1.981876 
1 1 1  -36   15   10 o   10.967   0.7032  127.587   15.420  130.696   21.826  124.488   21.788   11.108   0.9825   10.826   1.0063 0.2818470 1.406339 
1 1 1  -36   15   11 o   5.3093   1.0825   33.165   12.359   25.365   17.290   41.314   17.673   4.6962   1.5683   5.9225   1.4926 -1.226245 2.164994 
1 1 1  -36   15   12 o   4.8111   1.0642   26.111   12.331   39.643   17.263   12.015   17.619   5.7975   1.4829   3.8246   1.5269 1.972909 2.128447 
1 1 1  -36   15   13 o   3.7073   1.0199   4.5794   12.359   26.588   18.453 -13.3238   16.644   4.7750   1.6200   2.6396   1.2396 2.135401 2.039892 
1 1 1  -36   15   14 o   4.4011   1.1236   21.380   12.887   15.593   19.309   26.028   17.305   4.0877   1.6090   4.7144   1.5687 -0.6266642 2.247152 
1 1 1  -36   15   15 o   5.0464   1.1176   30.187   13.446   43.530   18.732   16.006   19.311   5.9971   1.5504   4.0958   1.6100 1.901331 2.235159 
1 1 1  -36   15   16 o   6.5639   1.0922   52.218   14.100   54.142   19.579   50.146   20.323   6.7302   1.4936   6.3976   1.5942 0.3326602 2.184497 
1 1 1  -36   15   17 o   4.5601   1.0446   19.655   13.199   44.541   18.872  -4.1736   18.466   6.0343   1.5542   3.0859   1.3961 2.948448 2.089207 
1 1 1  -36   15   18 o   6.2137   1.0894   48.350   14.269   28.375   20.479   67.199   19.893   4.8279   1.7033   7.5994   1.3587 -2.771468 2.178861 
1 1 1  -36   15   19 o   3.6396   0.9807   8.9709   11.636 -11.8826   17.853   24.374   15.343   2.7588   1.2918   4.5205   1.4759 -1.761694 1.961352 
1 1 1  -36   15   20 f   7.2144   0.9805   61.640   13.557   63.720   20.413   59.999   18.134   7.2684   1.4550   7.1605   1.3147 0.1079483 1.960980 
1 1 1  -36   15   21 o   4.2520   1.0895   21.249   11.893   20.361   18.168   21.915   15.733   4.2158   1.5859   4.2881   1.4943 -0.7232094E-01 2.179012 
1 1 1  -36   16    1 o   5.0657   1.0210   30.132   11.208   20.947   15.774   39.497   15.927   4.3189   1.4968   5.8124   1.3891 -1.493582 2.041995 
1 1 1  -36   16    2 o   8.2210   0.8442   72.772   13.741   88.576   20.911   60.761   18.228   9.0133   1.1600   7.4287   1.2269 1.584572 1.688446 
1 1 1  -36   16    3 o   5.3513   1.0541   35.187   12.263   22.274   19.062   44.304   16.018   4.4914   1.6360   6.2111   1.3296 -1.719682 2.108166 
1 1 1  -36   16    4 o   4.0908   0.9972   12.108   11.413   34.596   17.451  -4.7028   15.088   5.3814   1.5421   2.8002   1.2649 2.581278 1.994471 
1 1 1  -36   16    5 o   4.7623   1.1188   25.728   12.848   35.199   18.447   16.807   17.904   5.4081   1.5959   4.1166   1.5683 1.291501 2.237544 
1 1 1  -36   16    6 o   3.1344   0.9784  -1.0164   12.010   1.6601   17.490  -3.4046   16.521   3.2831   1.4277   2.9857   1.3382 0.2974181 1.956811 
1 1 1  -36   16    7 o   11.662   0.6872  144.355   16.026  147.921   22.816  140.881   22.515   11.808   0.9662   11.515   0.9776 0.2922907 1.374478 
1 1 1  -36   16    8 o   4.5960   1.0747   23.276   12.956   37.503   17.267   4.9445   19.600   5.6144   1.5064   3.5777   1.5331 2.036650 2.149379 
1 1 1  -36   16    9 o   7.5098   1.0227   64.961   14.682   60.632   19.342   70.848   22.553   7.2547   1.3835   7.7650   1.5066 -0.5102863 2.045489 
1 1 1  -36   16   10 o   4.6133   0.9723   14.450   12.553 -12.7201   16.538   51.391   19.283   2.6434   1.2396   6.5832   1.4982 -3.939742 1.944543 
1 1 1  -36   16   11 o   5.1095   1.0881   28.665   13.005   12.921   17.291   49.174   19.735   3.8346   1.5183   6.3845   1.5590 -2.549940 2.176230 
1 1 1  -36   16   12 o   9.6528   0.8015  100.583   15.371   92.052   20.355  111.905   23.449   9.2013   1.1061   10.104   1.1603 -0.9031496 1.603049 
1 1 1  -36   16   13 o   5.6281   1.1572   39.245   14.025   46.913   19.801   31.526   19.866   6.1871   1.5912   5.0690   1.6806 1.118142 2.314365 
1 1 1  -36   16   14 o   8.3346   0.8887   77.298   14.776   71.129   20.093   84.561   21.804   7.9720   1.2602   8.6972   1.2535 -0.7251301 1.777478 
1 1 1  -36   16   15 o   9.1034   0.7890   90.310   14.319   96.426   21.327   85.289   19.321   9.3664   1.1385   8.8404   1.0928 0.5260620 1.578085 
1 1 1  -36   16   16 o   7.0968   0.9788   64.525   13.237   34.146   20.389   86.658   17.403   5.2085   1.7013   8.9851   0.9684 -3.776556 1.957653 
1 1 1  -36   16   17 o   10.645   0.7084  122.247   15.005  125.523   22.466  119.608   20.161   10.737   1.0462   10.553   0.9553 0.1841393 1.416745 
1 1 1  -36   16   18 o   9.8856   0.7510  107.931   14.663  100.550   21.972  113.859   19.689   9.4975   1.1567   10.274   0.9582 -0.7762146 1.502049 
1 1 1  -36   16   19 o   4.9896   1.0218   31.246   12.214   11.907   18.433   46.382   16.308   3.7430   1.5368   6.2361   1.3469 -2.493137 2.043505 
1 1 1  -36   16   20 o   14.503   0.5995  223.124   17.329  250.630   25.432  199.285   23.676   15.354   0.8282   13.652   0.8671 1.701735 1.199046 
1 1 1  -36   17    1 o   4.6557   0.9481   18.233   11.587  -4.7306   15.172   50.376   17.950   2.7828   1.2617   6.5285   1.4155 -3.745670 1.896173 
1 1 1  -36   17    2 o   8.8082   0.8902   88.076   14.609  118.559   21.140   60.209   20.212   10.497   1.0069   7.1191   1.4683 3.378237 1.780410 
1 1 1  -36   17    3 o   9.8086   0.8427  105.934   16.364  103.444   21.592  109.294   25.082   9.7365   1.1088   9.8808   1.2693 -0.1442509 1.685389 
1 1 1  -36   17    4 o   11.231   0.7974  141.319   17.250  156.286   22.538  120.154   26.801   12.122   0.9297   10.341   1.2959 1.780953 1.594895 
1 1 1  -36   17    5 o   4.8900   1.1545   27.968   13.483   19.878   18.244   37.702   20.014   4.2783   1.5932   5.5016   1.6714 -1.223306 2.309072 
1 1 1  -36   17    6 o   7.4237   1.0441   64.997   14.876   62.759   19.892   67.838   22.409   7.3272   1.4086   7.5202   1.5417 -0.1930513 2.088280 
1 1 1  -36   17    7 o   7.1043   1.0681   60.291   14.632   59.822   19.597   60.881   21.995   7.1381   1.4226   7.0706   1.5935 0.6742334E-01 2.136163 
1 1 1  -36   17    8 o   6.4679   1.0618   52.049   14.274   69.172   19.282   31.289   21.231   7.8930   1.2215   5.0427   1.7371 2.850328 2.123584 
1 1 1  -36   17    9 o   3.8638   1.0666   11.449   12.494   0.7247   16.951   24.206   18.488   3.1687   1.3910   4.5590   1.6173 -1.390298 2.133253 
1 1 1  -36   17   10 o   4.7099   1.0556   23.595   12.581   43.535   18.385   6.0361   17.253   5.9831   1.5303   3.4366   1.4543 2.546458 2.111140 
1 1 1  -36   17   11 o   5.1253   1.0860   32.017   12.437   22.438   17.896   40.967   17.298   4.4230   1.5889   5.8276   1.4810 -1.404609 2.172079 
1 1 1  -36   17   12 o   5.1807   1.0805   32.502   12.024   37.839   17.496   27.725   16.551   5.5660   1.5261   4.7953   1.5300 0.7707143 2.160971 
1 1 1  -36   17   13 o   9.8840   0.7427  106.762   14.566   97.608   21.242  114.887   20.013   9.4218   1.1273   10.346   0.9672 -0.9243097 1.485302 
1 1 1  -36   17   14 o   2.9194   0.9316  -4.4017   11.193   2.1086   18.187  -8.3704   14.200   3.3006   1.4451   2.5381   1.1762 0.7625399 1.863259 
1 1 1  -36   17   15 o   5.8798   1.0974   42.185   12.981   49.199   20.100   37.165   17.003   6.2657   1.5987   5.4940   1.5036 0.7716184 2.194735 
1 1 1  -36   17   16 o   3.6786   1.0489   9.7349   11.889   20.689   18.902   2.5634   15.294   4.2695   1.6150   3.0877   1.3389 1.181834 2.097818 
1 1 1  -36   17   17 o   3.2375   0.9877   1.1065   11.705   13.394   18.483  -7.1195   15.123   3.8216   1.5504   2.6534   1.2240 1.168213 1.975316 
1 1 1  -36   17   18 o   10.166   0.7379  111.721   14.786  141.106   22.393   89.005   19.689   11.383   0.9836   8.9489   1.1001 2.433800 1.475724 
1 1 1  -36   18    1 o   3.8767   1.1032   12.038   13.610   22.001   19.274   2.1275   19.223   4.3872   1.6368   3.3663   1.4795 1.020933 2.206308 
1 1 1  -36   18    2 o   5.3258   1.2350   20.895   17.047   75.573   30.182  -4.7164   20.657   7.4367   1.9901   3.2149   1.4632 4.221838 2.470092 
1 1 1  -36   18    3 o   11.261   0.8337  142.827   18.411  159.859   24.974  122.553   27.247   12.142   1.0284   10.381   1.3124 1.761348 1.667350 
1 1 1  -36   18    4 f   6.7236   1.0871   56.134   15.067   75.452   20.973   35.534   21.659   8.1701   1.2835   5.2770   1.7550 2.893133 2.174274 
1 1 1  -36   18    5 o   4.0500   1.0882   12.949   12.808   30.645   19.975   0.5948   16.690   4.9708   1.6855   3.1292   1.3768 1.841579 2.176368 
1 1 1  -36   18    6 o   8.4574   0.8295   79.504   13.975   74.006   20.085   84.664   19.457   8.1279   1.2356   8.7869   1.1072 -0.6590023 1.659060 
1 1 1  -36   18    7 o   3.0703   0.9478   0.7187   11.062   5.2954   15.997  -3.4760   15.314   3.3011   1.3988   2.8396   1.2793 0.4614725 1.895603 
1 1 1  -36   18    8 o   3.3492   0.9909   6.5067   11.148   8.3179   15.711   4.6698   15.822   3.4431   1.4168   3.2552   1.3857 0.1878603 1.981840 
1 1 1  -36   18    9 f   6.1072   1.0286   45.340   12.634   33.009   17.821   57.801   17.915   5.1616   1.5791   7.0528   1.3185 -1.891221 2.057179 
1 1 1  -36   18   10 o   13.053   0.6322  181.468   16.497  175.822   23.297  187.145   23.363   12.837   0.9074   13.268   0.8804 -0.4313383 1.264334 
1 1 1  -36   18   11 o   2.9505   0.9125  -7.1638   11.275   12.430   16.478 -24.4112   15.460   3.7092   1.4779   2.1919   1.0706 1.517232 1.824980 
1 1 1  -36   18   12 o   3.0094   0.9256  -0.5147   10.769   8.9946   15.551  -9.2759   14.927   3.4513   1.4137   2.5676   1.1953 0.8837349 1.851252 
1 1 1  -36   18   13 o   6.1342   1.0042   46.991   12.436   34.149   19.168   56.324   16.341   5.1655   1.6463   7.1030   1.1503 -1.937464 2.008387 
1 1 1  -36   18   14 o   8.1142   0.8589   74.042   13.824   79.067   21.159   70.300   18.260   8.3049   1.2739   7.9235   1.1523 0.3814406 1.717717 
1 1 1  -36   18   15 o   5.4286   1.1009   36.136   12.591   47.473   19.557   28.111   16.454   6.1083   1.5866   4.7490   1.5266 1.359303 2.201753 
1 1 1  -36   19    1 o   7.1240   1.0683   62.250   14.535   64.852   22.852   60.483   18.837   7.1318   1.6368   7.1161   1.3733 0.1568222E-01 2.136574 
1 1 1  -36   19    2 o   5.1921   1.3261   31.874   15.535   49.298   32.325   26.642   17.714   5.7519   2.1249   4.6323   1.5872 1.119531 2.652221 
1 1 1  -36   19    3 o   5.7733   1.1452   48.446   15.258   18.505   29.332   59.553   17.865   4.4213   1.8846   7.1254   1.3016 -2.704160 2.290328 
1 1 1  -36   19    4 o   5.6094   1.1968   44.617   15.214   24.385   30.421   51.365   17.569   4.6749   1.9517   6.5440   1.3855 -1.869148 2.393531 
1 1 1  -36   19    5 o   4.1269   1.1977   16.009   14.219   17.333   29.260   15.599   16.269   4.3832   1.8756   3.8706   1.4900 0.5125585 2.395449 
1 1 1  -36   19    6 o   4.8603   1.1790   31.562   14.839   9.0402   29.619   39.109   17.145   4.1101   1.8200   5.6105   1.4993 -1.500341 2.358057 
1 1 1  -36   19    7 o   3.8703   1.1660   2.9643   14.020   31.785   28.440  -6.2877   16.114   4.9650   1.9532   2.7757   1.2742 2.189229 2.332071 
1 1 1  -36   19    8 o   3.6644   1.0331   10.587   12.376  -4.4731   19.334   21.042   16.109   3.0963   1.4117   4.2325   1.5088 -1.136185 2.066245 
1 1 1  -36   19    9 o   3.1899   0.9862  -0.0635   11.932   11.080   18.753  -7.6437   15.467   3.7136   1.5399   2.6661   1.2327 1.047505 1.972499 
1 1 1  -36   19   10 o   4.2255   1.0986   18.715   12.415   31.124   19.294   9.9477   16.218   4.9288   1.6566   3.5222   1.4433 1.406629 2.197153 
1 1 1  -36   19   11 o   5.5071   1.0268   37.701   11.918   49.766   16.859   25.647   16.851   6.4553   1.3493   4.5589   1.5481 1.896442 2.053571 
1 1 1  -36   19   12 o   3.7574   1.0379   13.178   12.102  -0.2678   19.371   21.787   15.499   3.2440   1.4519   4.2708   1.4835 -1.026727 2.075738 
1 1 1  -35    0    1 o   12.335   0.9432  160.552   22.558  164.527   32.777  156.976   31.094   12.475   1.3542   12.196   1.3133 -0.000000 0.000000 
1 1 1  -35    0    2 o   5.3386   1.4675   42.088   18.125   16.777   27.412   61.752   24.161   3.6450   2.1629   7.0322   1.9840 -0.000000 0.000000 
1 1 1  -35    0    3 o   7.8445   1.4214   74.174   19.191   81.212   28.922   68.638   25.652   8.2050   2.0364   7.4840   1.9836 -0.000000 0.000000 
1 1 1  -35    0    4 o   2.2910   1.1071 -12.7278   15.647  -8.7288   23.800 -15.7723   20.767   2.4846   1.6725   2.0974   1.4510 -0.000000 0.000000 
1 1 1  -35    0    5 o   7.2394   1.4551   69.477   18.880   48.377   28.134   86.762   25.464   5.6807   2.4275   8.7982   1.6053 -0.000000 0.000000 
1 1 1  -35    0    6 o   12.666   0.8868  167.824   21.743  170.416   33.178  165.873   28.785   12.713   1.3388   12.619   1.1633 -0.000000 0.000000 
1 1 1  -35    0    7 o   3.4595   1.4294   15.020   16.382   20.798   25.033   10.693   21.665   3.7928   2.1456   3.1261   1.8891 -0.000000 0.000000 
1 1 1  -35    0    8 o   3.0606   1.2660   3.5114   15.775 -25.1011   24.106   24.943   20.863   2.1078   1.4812   4.0134   2.0535 -0.000000 0.000000 
1 1 1  -35    0    9 o   3.7362   1.4749   20.515   16.356   19.731   25.157   21.089   21.527   3.7328   2.1352   3.7396   2.0353 -0.000000 0.000000 
1 1 1  -35    0   10 o   2.9172   1.2959   4.3020   15.621   12.330   24.295  -1.3561   20.397   3.3152   2.0019   2.5192   1.6461 -0.000000 0.000000 
1 1 1  -35    0   11 o   2.8113   1.2178   0.1709   15.382 -27.4300   24.225   18.818   19.911   2.0689   1.4601   3.5536   1.9493 -0.000000 0.000000 
1 1 1  -35    0   12 o   5.3465   1.5515   40.250   16.771   54.929   25.999   29.788   21.947   6.3160   2.2551   4.3771   2.1316 -0.000000 0.000000 
1 1 1  -35    0   13 o   1.6469   0.8367 -34.5298   13.704 -62.5391   22.181 -17.2356   17.429   1.4728   1.0833   1.8210   1.2753 -0.000000 0.000000 
1 1 1  -35    0   14 o   3.8499   1.4111   20.547   14.400   33.448   22.629   11.769   18.666   4.6483   2.1763   3.0515   1.7970 -0.000000 0.000000 
1 1 1  -35    0   15 o   2.6363   1.1799  -5.2646   14.257   16.853   21.677 -22.1268   18.927   3.4550   1.9796   1.8176   1.2843 -0.000000 0.000000 
1 1 1  -35    0   16 o   9.9388   1.0661  108.066   18.773  109.105   31.152  107.473   23.525   9.8302   1.7497   10.047   1.2184 -0.000000 0.000000 
1 1 1  -35    0   17 o   3.7281   1.4916   17.915   16.255   30.022   28.409   12.022   19.819   4.3527   2.3479   3.1035   1.8403 -0.000000 0.000000 
1 1 1  -35    0   18 o   2.5067   1.1903  -8.7159   14.934   5.1234   26.992 -14.8214   17.928   3.1001   1.9748   1.9133   1.3294 -0.000000 0.000000 
1 1 1  -35    0   19 o   4.8504   1.4470   37.360   16.304   17.907   28.172   47.157   19.992   3.6852   2.1899   6.0157   1.8919 -0.000000 0.000000 
1 1 1  -35    0   20 o   9.3179   1.1191   95.138   17.862  103.005   31.178   91.294   21.793   9.4363   1.8570   9.1996   1.2495 -0.000000 0.000000 
1 1 1  -35    0   21 o   3.1097   1.2321   9.3063   14.680 -27.2928   26.788   25.017   17.551   2.2096   1.5545   4.0098   1.9121 -0.000000 0.000000 
1 1 1  -35    0   22 o   6.3174   1.4991   54.442   16.500   53.449   28.564   54.940   20.213   5.9474   2.4352   6.6874   1.7491 -0.000000 0.000000 
1 1 1  -35    0   23 o   7.9226   1.3596   83.294   17.319   60.762   29.621   94.998   21.349   6.4390   2.4469   9.4062   1.1861 -0.000000 0.000000 
1 1 1  -35    0   24 o   12.755   0.8460  164.723   20.635  208.231   34.002  139.358   25.963   14.041   1.2327   11.469   1.1589 -0.000000 0.000000 
1 1 1  -35    0   25 f   3.8544   1.3961   24.212   13.842   20.006   22.032   26.955   17.792   3.5795   2.0177   4.1292   1.9301 -0.000000 0.000000 
1 1 1  -35    0   26 o   2.1340   1.0109 -22.2177   12.068   12.678   19.288 -44.6676   15.471   3.0549   1.8136   1.2132   0.8935 -0.000000 0.000000 
1 1 1  -35    0   27 o   1.8760   0.9103 -22.2923   11.118   6.3532   16.583 -45.6842   14.985   2.5836   1.6035   1.1684   0.8621 -0.000000 0.000000 
1 1 1  -35    0   28 o   11.867   0.8082  149.493   18.576  154.422   28.532  145.867   24.473   11.991   1.2186   11.744   1.0619 -0.000000 0.000000 
1 1 1  -35    0   29 o   4.7327   1.1439   33.585   13.818   2.6463   21.430   55.604   18.078   2.6443   1.7130   6.8211   1.5164 -0.000000 0.000000 
1 1 1  -35    0   30 o   4.4111   1.4059   30.420   13.915   42.435   20.952   20.939   18.612   5.2874   2.0705   3.5349   1.9024 -0.000000 0.000000 
1 1 1  -35    0   31 o   3.0691   1.2648   14.251   12.663   15.975   19.837   13.066   16.451   3.1997   1.8671   2.9386   1.7066 -0.000000 0.000000 
1 1 1  -35    0   32 o   2.8813   1.2983   7.7233   14.099   12.316   29.605   6.3759   16.035   3.2577   2.0724   2.5048   1.5644 -0.000000 0.000000 
1 1 1  -35    1    1 o   7.8090   0.8778   63.423   13.709   62.791   19.387   64.054   19.388   7.7685   1.2478   7.8495   1.2350 -0.8091211E-01 1.755617 
1 1 1  -35    1    2 o   11.116   0.6779  126.767   15.036  133.309   20.969  119.842   21.573   11.423   0.9178   10.810   0.9978 0.6131172 1.355744 
1 1 1  -35    1    3 o   9.9494   0.7311  102.058   14.457  115.052   20.463   89.109   20.428   10.601   0.9651   9.2978   1.0985 1.303265 1.462264 
1 1 1  -35    1    4 o   6.0827   1.0336   40.431   12.411   39.952   17.198   40.951   17.929   6.0494   1.4419   6.1159   1.4814 -0.6650543E-01 2.067280 
1 1 1  -35    1    5 o   13.338   0.6050  181.120   16.134  176.232   22.580  186.218   23.061   13.153   0.8584   13.522   0.8527 -0.3691425 1.209914 
1 1 1  -35    1    6 o   14.531   0.5861  214.859   17.022  206.105   24.020  223.691   24.126   14.229   0.8441   14.833   0.8133 -0.6039972 1.172136 
1 1 1  -35    1    7 o   5.9276   0.9913   37.682   11.744   26.710   15.939   50.713   17.371   4.9843   1.4866   6.8710   1.3119 -1.886747 1.982665 
1 1 1  -35    1    8 o   9.7106   0.6903   96.725   13.377   89.566   18.936  103.857   18.901   9.3424   1.0134   10.079   0.9377 -0.7362728 1.380680 
1 1 1  -35    1    9 o   4.6779   1.0672   22.759   11.375   20.627   15.770   25.072   16.425   4.4962   1.4976   4.8597   1.5209 -0.3635039 2.134456 
1 1 1  -35    1   10 o   11.106   0.6486  126.137   14.275  149.081   20.585  104.882   19.812   12.097   0.8508   10.116   0.9792 1.980689 1.297229 
1 1 1  -35    1   11 o   7.8749   0.8333   66.125   12.524   78.718   17.422   52.656   18.017   8.7590   0.9945   6.9908   1.3373 1.768157 1.666615 
1 1 1  -35    1   12 o   2.6636   0.8584  -8.8515   10.236 -14.6555   14.867  -3.6209   14.114   2.4884   1.1696   2.8389   1.2568 -0.3504400 1.716776 
1 1 1  -35    1   13 o   2.8487   0.8974  -4.6318   10.334  -5.8704   14.291  -3.2744   14.961   2.7549   1.2389   2.9425   1.2987 -0.1876106 1.794895 
1 1 1  -35    1   14 o   8.0924   0.7294   67.572   11.789   69.344   16.403   65.679   16.956   8.2097   0.9990   7.9750   1.0631 0.2346754 1.458805 
1 1 1  -35    1   15 o   4.4166   1.0451   18.569   11.312   29.117   16.655   9.5387   15.412   5.1589   1.5148   3.6744   1.4402 1.484491 2.090151 
1 1 1  -35    1   16 o   12.482   0.6234  161.900   15.242  126.420   21.719  196.335   21.397   11.079   0.9802   13.884   0.7705 -2.805004 1.246768 
1 1 1  -35    1   17 o   5.7102   1.0068   35.760   11.502   30.360   15.805   41.841   16.771   5.2498   1.4549   6.1707   1.3921 -0.9208608 2.013634 
1 1 1  -35    1   18 o   5.8364   0.9961   37.495   11.497   40.618   16.644   34.645   15.901   6.0723   1.3992   5.6004   1.4182 0.4719043 1.992215 
1 1 1  -35    1   19 o   3.5907   1.0014   8.0980   10.793   13.889   15.486   2.6287   15.050   3.9533   1.4687   3.2280   1.3617 0.7253342 2.002837 
1 1 1  -35    1   20 f   3.2375   0.9313   1.0640   10.445   14.268   14.672 -12.5032   14.872   3.9288   1.4347   2.5461   1.1879 1.382699 1.862634 
1 1 1  -35    1   21 o   5.2184   0.9560   29.634   11.135   47.927   15.760   11.402   15.734   6.6483   1.2306   3.7885   1.4634 2.859836 1.912019 
1 1 1  -35    1   22 o   14.509   0.5451  215.416   15.805  227.271   22.530  203.929   22.178   14.909   0.7556   14.110   0.7859 0.7990208 1.090227 
1 1 1  -35    1   23 o   8.3066   0.7332   72.355   12.097   81.907   17.146   62.888   17.070   8.8782   0.9657   7.7350   1.1034 1.143197 1.466313 
1 1 1  -35    1   24 o   5.5501   0.9919   34.770   11.016   34.417   15.567   35.124   15.589   5.5208   1.4060   5.5795   1.3995 -0.5865145E-01 1.983804 
1 1 1  -35    1   25 o   9.5950   0.6375   95.499   12.185   84.412   16.704  108.110   17.815   8.9904   0.9290   10.200   0.8733 -1.209214 1.275009 
1 1 1  -35    1   26 o   8.7965   0.6608   81.970   11.426   98.409   16.140   65.454   16.178   9.7336   0.8291   7.8594   1.0292 1.874170 1.321619 
1 1 1  -35    1   27 o   11.023   0.5751  126.615   12.601  142.286   17.829  110.973   17.813   11.733   0.7598   10.313   0.8636 1.420023 1.150293 
1 1 1  -35    1   28 o   6.8358   0.7975   51.798   10.325   37.127   14.536   66.739   14.670   5.7071   1.3023   7.9645   0.9209 -2.257393 1.595000 
1 1 1  -35    1   29 o   3.6271   0.9186   10.816   9.4310  -1.1910   13.271   23.068   13.405   2.7773   1.2246   4.4769   1.3695 -1.699548 1.837215 
1 1 1  -35    1   30 o   8.5686   0.6420   77.973   10.982   72.489   15.476   83.536   15.587   8.2482   0.9381   8.8891   0.8768 -0.6408682 1.284042 
1 1 1  -35    1   31 o   4.6355   0.8187   23.757   10.094  -4.5300   15.312   45.496   13.424   2.7957   1.2675   6.4754   1.0365 -3.679701 1.637365 
1 1 1  -35    1   32 o   4.5396   0.8654   18.174   10.804  -9.1828   14.775   49.606   15.838   2.5508   1.1880   6.5284   1.2586 -3.977690 1.730755 
1 1 1  -35    2    1 o   11.151   0.6929  127.487   15.442  121.259   21.730  133.842   21.949   10.871   0.9995   11.432   0.9600 -0.5613823 1.385803 
1 1 1  -35    2    2 o   9.1372   0.7809   86.609   14.124  100.691   20.008   72.620   19.941   9.9047   1.0100   8.3696   1.1913 1.535143 1.561819 
1 1 1  -35    2    3 o   7.9519   0.8891   67.709   13.417   49.952   18.923   85.661   19.026   6.7747   1.4409   9.1290   1.0421 -2.354364 1.778224 
1 1 1  -35    2    4 o   3.4281   0.9899   2.6268   11.332   13.486   16.257  -7.6355   15.803   4.0066   1.5016   2.8496   1.2902 1.157042 1.979715 
1 1 1  -35    2    5 f   6.9166   0.9506   51.371   12.817   61.455   18.070   41.159   18.183   7.7056   1.1725   6.1276   1.4966 1.578011 1.901221 
1 1 1  -35    2    6 o   25.785   0.5453  674.965   28.122  666.742   39.730  683.221   39.812   25.626   0.7752   25.945   0.7672 -0.3187351 1.090675 
1 1 1  -35    2    7 o   14.298   0.5888  208.260   16.798  190.910   23.651  225.923   23.863   13.687   0.8640   14.909   0.8003 -1.222134 1.177640 
1 1 1  -35    2    8 o   11.379   0.6335  132.402   14.374  143.691   20.311  121.075   20.346   11.876   0.8551   10.882   0.9348 0.9941168 1.266920 
1 1 1  -35    2    9 o   3.3055   0.9465  -0.0502   10.798   15.379   15.572 -14.3401   14.986   4.0965   1.4808   2.5145   1.1794 1.581958 1.893041 
1 1 1  -35    2   10 o   9.2047   0.7251   87.055   13.347   87.391   18.835   86.717   18.917   9.2235   1.0210   9.1858   1.0297 0.3769875E-01 1.450101 
1 1 1  -35    2   11 o   9.1502   0.7037   86.029   12.848   93.075   18.216   79.055   18.123   9.5327   0.9555   8.7678   1.0335 0.7648411 1.407494 
1 1 1  -35    2   12 o   12.316   0.6078  155.912   14.769  185.398   20.940  126.724   20.833   13.506   0.7752   11.125   0.9363 2.380836 1.215559 
1 1 1  -35    2   13 o   5.4371   1.0397   32.377   11.627   28.454   16.342   36.398   16.545   5.1149   1.5000   5.7594   1.4402 -0.6444116 2.079446 
1 1 1  -35    2   14 o   7.2655   0.8086   54.821   11.741   52.387   16.558   57.281   16.652   7.0979   1.1664   7.4332   1.1201 -0.3352304 1.617146 
1 1 1  -35    2   15 o   18.523   0.5331  349.008   19.717  375.599   28.149  323.398   27.625   19.225   0.7321   17.821   0.7751 1.403099 1.066168 
1 1 1  -35    2   16 o   9.2663   0.6895   88.399   12.774   85.537   17.928   91.350   18.205   9.1116   0.9838   9.4210   0.9662 -0.3094492 1.378927 
1 1 1  -35    2   17 o   3.8315   0.8287  -2.3497   10.936   36.244   15.276 -42.9204   15.662   5.7480   1.3515   1.9150   0.9593 3.833027 1.657390 
1 1 1  -35    2   18 o   6.0460   0.9574   40.182   11.803   55.782   16.647   24.409   16.739   7.3151   1.1378   4.7769   1.5402 2.538195 1.914884 
1 1 1  -35    2   19 o   11.854   0.6040  144.447   14.251  160.102   20.138  128.740   20.171   12.516   0.8045   11.193   0.9011 1.323283 1.207946 
1 1 1  -35    2   20 o   6.6883   0.9099   50.420   11.839   77.224   16.814   24.061   16.673   8.6431   0.9727   4.7336   1.5382 3.909567 1.819899 
1 1 1  -35    2   21 o   12.491   0.5867  160.084   14.653  163.428   20.706  156.729   20.740   12.626   0.8200   12.357   0.8392 0.2686720 1.173304 
1 1 1  -35    2   22 o   2.3753   0.7905 -15.0905   9.7776 -22.4530   13.532  -7.0478   14.143   2.0871   1.0155   2.6635   1.2117 -0.5764058 1.580927 
1 1 1  -35    2   23 o   7.5493   0.7872   59.943   11.855   54.474   16.526   65.743   17.017   7.1819   1.1505   7.9167   1.0748 -0.7348008 1.574420 
1 1 1  -35    2   24 o   11.660   0.5997  140.869   13.878  120.513   19.482  161.839   19.774   10.777   0.9039   12.543   0.7882 -1.766466 1.199328 
1 1 1  -35    2   25 o   6.0336   0.8715   43.087   10.601   65.159   14.534   17.994   15.497   7.8997   0.9199   4.1676   1.4805 3.732071 1.743041 
1 1 1  -35    2   26 o   2.4442   0.7780 -11.2929   8.7711 -25.9196   12.161   4.5666   12.663   1.8256   0.9029   3.0628   1.2673 -1.237146 1.556051 
1 1 1  -35    2   27 o   4.9037   0.9690   27.537   9.8753   29.108   14.143   26.042   13.795   5.0358   1.3685   4.7716   1.3722 0.2642183 1.937951 
1 1 1  -35    2   28 o   4.8611   0.9191   26.910   9.7073   38.987   13.713   14.781   13.743   5.8990   1.2031   3.8231   1.3897 2.075822 1.838117 
1 1 1  -35    2   29 o   9.2218   0.6249   89.960   11.411   75.731   16.070  104.430   16.205   8.4458   0.9514   9.9977   0.8104 -1.551982 1.249766 
1 1 1  -35    2   30 o   4.2095   0.9378   17.279   9.8230   34.335   14.912   4.2039   13.056   5.3901   1.3780   3.0289   1.2725 2.361135 1.875663 
1 1 1  -35    2   31 o   5.9384   0.9064   42.215   10.536   31.730   16.321   49.705   13.795   5.1012   1.4999   6.7756   1.0180 -1.674433 1.812750 
1 1 1  -35    2   32 f   3.0554   0.8981   3.4413   9.2778   12.418   14.115  -3.3873   12.311   3.5760   1.3847   2.5348   1.1440 1.041250 1.796163 
1 1 1  -35    3    1 o   8.2404   0.8773   72.257   13.859   86.461   19.557   57.929   19.642   9.1611   1.0674   7.3197   1.3926 1.841452 1.754635 
1 1 1  -35    3    2 o   5.6277   1.0607   34.508   12.652   21.712   17.839   47.459   17.946   4.6462   1.5928   6.6092   1.4012 -1.963040 2.121362 
1 1 1  -35    3    3 o   21.189   0.5506  456.056   23.329  461.487   32.905  450.568   33.079   21.318   0.7718   21.059   0.7854 0.2593956 1.101126 
1 1 1  -35    3    4 o   2.7854   0.8862 -12.0716   11.157   3.0434   15.599 -27.9018   15.964   3.3250   1.3936   2.2457   1.0949 1.079325 1.772306 
1 1 1  -35    3    5 o   15.994   0.5750  260.201   18.386  262.067   25.726  258.253   26.287   16.057   0.8011   15.931   0.8250 0.1251059 1.149959 
1 1 1  -35    3    6 o   3.5006   0.9612   1.3887   11.301   20.312   15.960 -17.6378   16.004   4.4787   1.5067   2.5225   1.1941 1.956234 1.922471 
1 1 1  -35    3    7 o   4.7367   0.9578   21.653   11.499   42.209   15.863  -1.1095   16.693   6.2538   1.3103   3.2196   1.3974 3.034159 1.915599 
1 1 1  -35    3    8 o   9.7215   0.7117   97.247   13.764   85.709   19.406  108.926   19.525   9.1252   1.0633   10.318   0.9462 -1.192569 1.423331 
1 1 1  -35    3    9 o   5.8055   0.9270   36.331   11.574   13.758   16.293   59.327   16.444   4.0243   1.5042   7.5868   1.0837 -3.562557 1.853937 
1 1 1  -35    3   10 o   7.2810   0.9174   58.797   12.565   86.598   17.846   31.467   17.694   9.1919   0.9708   5.3701   1.5569 3.821798 1.834721 
1 1 1  -35    3   11 o   10.055   0.6809  103.659   13.691  105.880   19.334  101.425   19.391   10.167   0.9509   9.9443   0.9750 0.2222691 1.361880 
1 1 1  -35    3   12 o   5.2247   1.0404   29.741   11.343   31.953   16.269   27.649   15.824   5.4015   1.4677   5.0479   1.4748 0.3535223 2.080706 
1 1 1  -35    3   13 o   3.4221   0.9765   4.6144   10.764  -3.9251   15.235   13.126   15.210   2.9391   1.3032   3.9052   1.4546 -0.9661195 1.953004 
1 1 1  -35    3   14 o   7.9381   0.7565   65.306   11.969   59.335   16.949   71.245   16.904   7.5627   1.1206   8.3136   1.0167 -0.7508993 1.513026 
1 1 1  -35    3   15 o   4.3187   1.0226   17.203   10.891   28.862   16.310   7.8219   14.630   5.1330   1.4966   3.5043   1.3938 1.628683 2.045127 
1 1 1  -35    3   16 o   3.3699   0.9571   3.7952   10.654  -8.3101   15.553   14.498   14.624   2.7820   1.2675   3.9579   1.4343 -1.175850 1.914105 
1 1 1  -35    3   17 o   6.6358   0.9437   47.557   12.287   40.330   17.371   54.793   17.382   6.0357   1.4559   7.2360   1.2010 -1.200306 1.887343 
1 1 1  -35    3   18 o   4.9708   0.9973   26.291   11.426   41.633   15.994   10.302   16.328   6.1670   1.3354   3.7747   1.4815 2.392295 1.994564 
1 1 1  -35    3   19 o   16.065   0.5361  263.390   17.195  244.733   24.228  282.324   24.407   15.481   0.7825   16.649   0.7330 -1.167636 1.072194 
1 1 1  -35    3   20 o   10.389   0.6482  111.570   13.334  131.041   19.063   92.918   18.657   11.303   0.8433   9.4750   0.9846 1.828116 1.296332 
1 1 1  -35    3   21 o   5.0582   1.0214   28.306   11.011   22.169   15.534   34.504   15.611   4.5508   1.4850   5.5657   1.4029 -1.014908 2.042847 
1 1 1  -35    3   22 o   7.7407   0.7810   63.428   11.582   49.080   15.885   79.717   16.924   6.7164   1.2278   8.7650   0.9655 -2.048627 1.561901 
1 1 1  -35    3   23 o   9.7391   0.6609   98.752   12.814  108.126   18.005   89.131   18.241   10.229   0.8801   9.2491   0.9861 0.9799223 1.321702 
1 1 1  -35    3   24 o   2.8306   0.8518  -5.0132   9.3940 -18.8318   12.923   10.473   13.680   2.1047   1.0165   3.5565   1.3670 -1.451745 1.703535 
1 1 1  -35    3   25 o   3.9033   0.9841   15.277   9.6311   13.726   12.826   17.283   14.584   3.7295   1.3445   4.0771   1.4375 -0.3476248 1.968278 
1 1 1  -35    3   26 o   6.1384   0.8701   41.320   10.478   33.213   14.308   50.693   15.386   5.3978   1.3333   6.8791   1.1183 -1.481306 1.740176 
1 1 1  -35    3   27 o   14.756   0.5152  224.533   15.203  221.923   21.366  227.209   21.636   14.669   0.7283   14.843   0.7288 -0.1733246 1.030335 
1 1 1  -35    3   28 o   4.4593   0.8713   21.274   9.3745   38.003   13.199   4.2472   13.317   5.8345   1.1718   3.0841   1.2898 2.750412 1.742616 
1 1 1  -35    3   29 o   4.3076   0.8451   18.364   9.3123  -1.1083   13.031   38.686   13.312   2.7530   1.2137   5.8622   1.1763 -3.109211 1.690243 
1 1 1  -35    3   30 o   7.0387   0.7882   54.029   11.078   57.473   16.236   51.030   15.153   7.2447   1.1205   6.8326   1.1088 0.4120421 1.576413 
1 1 1  -35    3   31 o   4.7078   1.0091   25.855   10.303   32.458   15.847   21.020   13.559   5.1682   1.4656   4.2475   1.3875 0.9207253 2.018177 
1 1 1  -35    3   32 o   7.4626   0.7462   61.056   11.089   63.684   16.580   58.928   14.917   7.5824   1.0933   7.3428   1.0158 0.2395568 1.492366 
1 1 1  -35    4    1 o   6.3444   1.0457   44.183   13.023   44.907   18.337   43.448   18.499   6.4015   1.4641   6.2872   1.4933 0.1142654 2.091306 
1 1 1  -35    4    2 o   4.2098   1.0923   15.786   12.097   12.917   17.011   18.721   17.206   4.0113   1.5286   4.4084   1.5606 -0.3971977 2.184507 
1 1 1  -35    4    3 o   8.8385   0.7783   80.737   13.732   85.654   19.320   75.718   19.522   9.1210   1.0591   8.5559   1.1408 0.5650339 1.556664 
1 1 1  -35    4    4 o   5.1903   1.0678   28.933   12.224   39.184   17.161   18.374   17.417   5.9843   1.4492   4.3964   1.5687 1.587916 2.135689 
1 1 1  -35    4    5 o   5.6929   0.8869   32.943   12.230  -1.3892   17.189   68.138   17.404   3.2520   1.4148   8.1339   1.0698 -4.881852 1.773731 
1 1 1  -35    4    6 o   9.2862   0.7375   88.688   13.694   86.359   19.324   91.037   19.409   9.1608   1.0547   9.4115   1.0311 -0.2507143 1.474976 
1 1 1  -35    4    7 o   3.8026   0.9725   8.7134   11.059   24.346   15.150  -9.1174   16.181   4.7751   1.4550   2.8300   1.2907 1.945114 1.944982 
1 1 1  -35    4    8 o   3.7843   1.0386   10.379   11.285   12.658   15.886   8.0577   16.033   3.9245   1.4815   3.6442   1.4560 0.2803793 2.077212 
1 1 1  -35    4    9 o   9.1855   0.7170   86.710   13.163   85.903   18.922   87.467   18.322   9.1389   1.0353   9.2321   0.9923 -0.9326172E-01 1.434038 
1 1 1  -35    4   10 o   14.444   0.5794  212.780   16.681  233.801   23.664  192.019   23.517   15.166   0.7802   13.721   0.8570 1.444739 1.158894 
1 1 1  -35    4   11 o   12.532   0.6012  160.206   15.062  161.146   21.036  159.217   21.577   12.573   0.8365   12.490   0.8638 0.8329868E-01 1.202450 
1 1 1  -35    4   12 o   18.549   0.5360  349.696   19.880  341.883   28.036  357.598   28.194   18.338   0.7644   18.760   0.7514 -0.4219055 1.071907 
1 1 1  -35    4   13 o   9.3736   0.6862   90.777   12.715   74.683   17.857  107.332   18.111   8.5047   1.0498   10.243   0.8841 -1.737939 1.372478 
1 1 1  -35    4   14 o   13.203   0.5875  177.935   15.510  182.435   22.123  173.585   21.751   13.368   0.8274   13.038   0.8342 0.3304691 1.174950 
1 1 1  -35    4   15 o   6.6802   0.9117   48.028   11.869   58.297   16.909   38.053   16.665   7.4873   1.1292   5.8731   1.4317 1.614161 1.823432 
1 1 1  -35    4   16 o   4.7632   1.0565   24.323   11.200   26.115   16.237   22.695   15.470   4.9061   1.5084   4.6202   1.4797 0.2859163 2.112978 
1 1 1  -35    4   17 o   18.111   0.5353  334.599   19.353  312.280   27.428  356.729   27.311   17.497   0.7838   18.726   0.7293 -1.228531 1.070575 
1 1 1  -35    4   18 o   7.6536   0.8305   63.096   12.107   49.418   17.376   76.004   16.880   6.7280   1.3384   8.5792   0.9838 -1.851270 1.661067 
1 1 1  -35    4   19 o   16.498   0.5391  277.937   17.774  265.685   25.191  290.084   25.082   16.128   0.7810   16.869   0.7435 -0.7409115 1.078267 
1 1 1  -35    4   20 o   5.3664   0.9985   31.735   10.924   26.343   14.976   37.868   15.970   4.8898   1.4365   5.8429   1.3873 -0.9531231 1.997080 
1 1 1  -35    4   21 o   10.642   0.6261  116.617   13.298  126.877   19.081  106.927   18.543   11.106   0.8591   10.178   0.9109 0.9280739 1.252119 
1 1 1  -35    4   22 o   4.5624   0.9181   20.478   10.488   0.7028   14.866   40.073   14.799   3.0886   1.3296   6.0363   1.2663 -2.947655 1.836128 
1 1 1  -35    4   23 f   7.0896   0.8275   54.045   11.445   57.870   16.090   50.129   16.281   7.4167   1.0847   6.7626   1.2498 0.6541171 1.654915 
1 1 1  -35    4   24 o   11.250   0.5902  130.415   13.255  121.473   18.139  140.662   19.418   10.837   0.8369   11.664   0.8324 -0.8266811 1.180370 
1 1 1  -35    4   25 o   12.258   0.5736  156.636   13.958  173.658   19.454  138.579   20.037   12.980   0.7494   11.536   0.8685 1.443757 1.147106 
1 1 1  -35    4   26 o   9.7190   0.6311   98.180   12.213   86.435   16.635  111.913   17.988   9.0810   0.9159   10.357   0.8684 -1.276162 1.262162 
1 1 1  -35    4   27 o   2.5626   0.7866  -7.8438   8.6944   8.2245   11.958 -25.8656   12.664   3.2419   1.2692   1.8832   0.9295 1.358681 1.573173 
1 1 1  -35    4   28 o   5.5924   0.8715   35.774   9.8772   49.053   13.858   22.065   14.081   6.7801   1.0220   4.4048   1.4118 2.375312 1.742903 
1 1 1  -35    4   29 o   16.452   0.5455  280.628   17.859  296.996   26.895  267.718   23.885   16.855   0.7978   16.048   0.7442 0.8069973 1.090990 
1 1 1  -35    4   30 o   10.634   0.6731  119.317   14.074  129.742   22.362  112.479   18.111   10.962   1.0199   10.305   0.8787 0.6568718 1.346244 
1 1 1  -35    4   31 o   5.0147   1.2392   27.645   12.407   40.080   31.090   25.290   13.532   5.4207   2.0663   4.6087   1.3686 0.8120160 2.478402 
1 1 1  -35    4   32 o   4.4310   1.2274   13.436   12.334   47.385   30.721   6.9117   13.467   5.6836   2.0759   3.1783   1.3103 2.505257 2.454854 
1 1 1  -35    5    1 o   6.2312   1.0096   42.545   12.862   57.100   17.997   27.352   18.387   7.4049   1.2152   5.0576   1.6125 2.347333 2.019145 
1 1 1  -35    5    2 o   5.3333   1.0819   30.915   12.480   39.975   17.575   21.700   17.724   6.0326   1.4701   4.6340   1.5877 1.398561 2.163755 
1 1 1  -35    5    3 o   5.5274   1.0485   33.095   12.440   19.273   17.465   47.332   17.725   4.4556   1.5729   6.5993   1.3870 -2.143699 2.097066 
1 1 1  -35    5    4 o   6.4470   1.0057   45.381   12.622   47.389   17.743   43.324   17.959   6.6045   1.3874   6.2895   1.4564 0.3149419 2.011424 
1 1 1  -35    5    5 o   19.568   0.5460  389.555   21.299  427.848   30.262  351.963   29.983   20.536   0.7368   18.600   0.8060 1.936178 1.092040 
1 1 1  -35    5    6 o   5.5220   1.0505   33.276   12.070   41.678   17.181   25.087   16.961   6.1778   1.4202   4.8662   1.5484 1.311587 2.101086 
1 1 1  -35    5    7 o   9.8495   0.6825   99.620   13.411  107.086   18.910   92.065   19.024   10.231   0.9241   9.4675   1.0047 0.7639570 1.365054 
1 1 1  -35    5    8 o   8.1129   0.7724   68.112   12.479   75.257   17.660   60.986   17.637   8.5524   1.0325   7.6733   1.1492 0.8791642 1.544887 
1 1 1  -35    5    9 o   11.337   0.6502  131.961   14.681  143.510   20.583  120.001   20.946   11.858   0.8679   10.816   0.9683 1.041352 1.300311 
1 1 1  -35    5   10 o   6.2385   0.9706   42.827   11.813   49.752   16.361   35.284   17.075   6.8129   1.2467   5.6642   1.4880 1.148708 1.941234 
1 1 1  -35    5   11 o   4.2136   1.0175   15.775   11.189   27.933   15.762   3.4226   15.887   5.0657   1.4696   3.3615   1.4075 1.704220 2.034921 
1 1 1  -35    5   12 o   7.4416   0.8332   58.631   12.055   62.572   16.635   54.272   17.493   7.7799   1.0691   7.1034   1.2783 0.6765532 1.666451 
1 1 1  -35    5   13 o   10.155   0.6501  105.815   13.150   93.974   18.380  118.230   18.821   9.5608   0.9612   10.749   0.8755 -1.188183 1.300137 
1 1 1  -35    5   14 o   2.3838   0.7974 -15.9646   9.9792 -10.9854   14.973 -19.9436   13.385   2.6197   1.2118   2.1480   1.0367 0.4717803 1.594722 
1 1 1  -35    5   15 o   4.2569   1.0507   17.816   10.978   19.798   16.222   16.141   14.912   4.4201   1.5187   4.0937   1.4525 0.3264580 2.101443 
1 1 1  -35    5   16 o   8.2518   0.8018   71.852   12.453   96.727   18.261   50.230   17.026   9.6969   0.9416   6.8066   1.2981 2.890348 1.603608 
1 1 1  -35    5   17 o   5.2174   1.0265   29.843   11.106   33.549   16.324   26.650   15.154   5.5013   1.4596   4.9334   1.4438 0.5679755 2.053031 
1 1 1  -35    5   18 o   9.5812   0.6833   94.762   13.083   99.717   18.607   89.917   18.399   9.8352   0.9459   9.3273   0.9863 0.5079136 1.366599 
1 1 1  -35    5   19 o   11.403   0.6304  133.829   14.361  140.872   20.312  126.790   20.308   11.711   0.8672   11.094   0.9153 0.6173897 1.260833 
1 1 1  -35    5   20 o   8.3917   0.7936   75.513   12.482   52.649   17.383   99.849   17.934   6.9441   1.2994   9.8394   0.9113 -2.895308 1.587162 
1 1 1  -35    5   21 o   9.7443   0.6571   98.281   12.792   99.710   17.777   96.747   18.422   9.8263   0.9046   9.6623   0.9533 0.1639767 1.314189 
1 1 1  -35    5   22 o   15.626   0.5383  250.222   16.817  256.756   23.744  243.646   23.821   15.836   0.7497   15.415   0.7726 0.4207354 1.076563 
1 1 1  -35    5   23 o   8.8733   0.6997   83.296   12.241   94.275   16.838   70.988   17.827   9.5405   0.8824   8.2061   1.0862 1.334379 1.399455 
1 1 1  -35    5   24 o   14.570   0.5371  217.844   15.599  194.083   21.443  244.552   22.734   13.717   0.7816   15.424   0.7370 -1.706669 1.074264 
1 1 1  -35    5   25 o   4.9106   1.0222   27.726   10.699   26.916   15.929   28.393   14.443   4.8429   1.4948   4.9783   1.3948 -0.1354823 2.044461 
1 1 1  -35    5   26 o   3.5104   0.9814   9.5851   10.200   9.5666   14.517   9.6032   14.336   3.5151   1.3914   3.5056   1.3843 0.9466887E-02 1.962746 
1 1 1  -35    5   27 o   10.200   0.6263  109.030   12.771  105.524   18.029  112.561   18.094   10.028   0.8989   10.371   0.8723 -0.3431950 1.252565 
1 1 1  -35    5   28 o   2.9014   0.9281  -3.8220   10.478  -2.6416   19.536  -4.2987   12.415   3.2588   1.4583   2.5440   1.1484 0.7147799 1.856218 
1 1 1  -35    5   29 o   8.0191   1.1111   64.677   14.014  100.677   33.383   56.975   15.441   8.7854   1.9507   7.2528   1.0645 1.532572 2.222248 
1 1 1  -35    5   30 o   4.2761   1.2108   14.588   12.070   30.341   30.794   11.728   13.119   5.0364   2.0158   3.5158   1.3417 1.520550 2.421531 
1 1 1  -35    5   31 o   11.637   0.8550  141.528   16.351  173.022   36.183  133.447   18.329   12.038   1.5029   11.235   0.8157 0.8027248 1.709963 
1 1 1  -35    5   32 o   6.2412   1.2420   43.982   13.237   68.572   31.771   38.818   14.560   6.7703   2.1147   5.7121   1.3033 1.058214 2.484023 
1 1 1  -35    6    1 o   13.639   0.6057  190.021   16.521  189.193   23.257  190.865   23.473   13.610   0.8544   13.668   0.8587 -0.5855846E-01 1.211339 
1 1 1  -35    6    2 o   5.2640   1.0903   30.213   12.260   26.687   17.148   33.900   17.534   4.9815   1.5532   5.5466   1.5306 -0.5651107 2.180629 
1 1 1  -35    6    3 o   5.0941   1.0545   27.578   12.169   40.407   17.101   14.417   17.320   6.0704   1.4317   4.1179   1.5486 1.952551 2.109036 
1 1 1  -35    6    4 o   12.441   0.6208  158.160   15.443  155.259   21.963  160.997   21.718   12.324   0.8911   12.558   0.8647 -0.2336254 1.241661 
1 1 1  -35    6    5 o   14.101   0.5973  203.695   16.739  228.039   23.575  178.944   23.771   14.972   0.7873   13.229   0.8984 1.743166 1.194553 
1 1 1  -35    6    6 o   9.7106   0.7175   97.379   13.861  107.567   19.484   86.939   19.723   10.243   0.9510   9.1779   1.0745 1.065500 1.434928 
1 1 1  -35    6    7 o   10.885   0.6668  121.724   14.428  105.778   20.264  138.117   20.547   10.144   0.9988   11.626   0.8836 -1.481752 1.333577 
1 1 1  -35    6    8 o   5.3990   0.9372   31.043   11.555   51.505   16.083   9.2113   16.612   7.0485   1.1409   3.7495   1.4871 3.299022 1.874318 
1 1 1  -35    6    9 o   5.6653   1.0311   35.307   11.780   32.121   16.680   38.477   16.639   5.4081   1.4931   5.9225   1.4226 -0.5143495 2.062258 
1 1 1  -35    6   10 o   4.5954   0.8812   18.389   11.008   44.527   15.217 -10.3073   15.945   6.4375   1.2267   2.7533   1.2652 3.684168 1.762304 
1 1 1  -35    6   11 o   7.4047   0.8620   58.706   12.246   70.616   17.265   46.647   17.373   8.2695   1.0439   6.5398   1.3721 1.729710 1.724025 
1 1 1  -35    6   12 o   9.2996   0.6947   89.253   12.886   93.412   17.874   84.754   18.593   9.5377   0.9370   9.0614   1.0259 0.4762888 1.389454 
1 1 1  -35    6   13 o   11.723   0.6099  140.381   14.233  122.647   19.693  159.775   20.593   10.937   0.9003   12.509   0.8232 -1.571492 1.219881 
1 1 1  -35    6   14 o   4.0485   0.9604   11.325   10.724   30.868   15.838  -5.2224   14.574   5.2922   1.4523   2.8047   1.2570 2.487529 1.920781 
1 1 1  -35    6   15 o   7.3326   0.8838   62.256   11.863   28.567   17.093   93.563   16.478   5.1063   1.5432   9.5589   0.8619 -4.452596 1.767553 
1 1 1  -35    6   16 o   9.7854   0.6750   98.332   12.948  126.190   19.036   74.343   17.664   11.099   0.8575   8.4714   1.0426 2.627944 1.349932 
1 1 1  -35    6   17 o   5.9778   0.9590   39.510   11.191   36.499   16.453   42.103   15.265   5.7353   1.4373   6.2203   1.2700 -0.4850068 1.917981 
1 1 1  -35    6   18 o   4.8278   1.0259   25.499   10.868   20.031   15.650   30.592   15.104   4.4001   1.4919   5.2554   1.4084 -0.8552971 2.051701 
1 1 1  -35    6   19 o   5.0198   0.8525   25.095   10.825  -2.5991   15.466   51.692   15.156   2.9995   1.3223   7.0401   1.0764 -4.040593 1.705059 
1 1 1  -35    6   20 o   5.5934   0.9874   34.885   11.078   29.555   15.575   40.344   15.761   5.1473   1.4506   6.0395   1.3399 -0.8921447 1.974763 
1 1 1  -35    6   21 o   7.8748   0.8422   65.350   13.092   67.498   20.320   63.826   17.119   7.9522   1.2776   7.7975   1.0978 0.1546535 1.684467 
1 1 1  -35    6   22 o   6.3297   1.0379   44.599   12.647   49.147   20.288   41.709   16.174   6.5482   1.5695   6.1111   1.3586 0.4371281 2.075846 
1 1 1  -35    6   23 o   6.6323   1.1371   48.092   13.748   59.034   26.185   43.927   16.154   6.9982   1.8447   6.2663   1.3301 0.7319036 2.274195 
1 1 1  -35    6   24 o   8.0810   0.9861   75.344   14.094   66.602   25.016   79.409   17.058   7.4748   1.7104   8.6871   0.9818 -1.212270 1.972147 
1 1 1  -35    6   25 o   11.521   0.7806  149.129   16.065  123.355   28.602  161.007   19.416   10.568   1.3533   12.475   0.7782 -1.907312 1.561104 
1 1 1  -35    6   26 o   10.482   0.7797  117.320   15.242  118.911   26.837  116.563   18.518   10.405   1.2896   10.559   0.8769 -0.1539192 1.559455 
1 1 1  -35    6   27 o   6.8382   1.0270   54.198   13.050   52.327   22.908   55.098   15.878   6.5251   1.7280   7.1512   1.1102 -0.6261630 2.053905 
1 1 1  -35    6   28 o   5.6218   1.2779   29.922   13.015   62.462   32.054   23.498   14.241   6.7396   2.1270   4.5040   1.4173 2.235619 2.555889 
1 1 1  -35    6   29 o   5.9499   1.0234   40.698   11.638   48.713   19.768   36.447   14.397   6.3073   1.5725   5.5926   1.3101 0.7146721 2.046781 
1 1 1  -35    6   30 o   3.9187   1.0292   16.467   10.715   10.369   18.832   19.387   13.030   3.7278   1.5442   4.1096   1.3610 -0.3818245 2.058353 
1 1 1  -35    6   31 o   6.2457   0.9992   43.354   11.799   63.716   20.425   33.158   14.454   7.2482   1.4595   5.2432   1.3650 2.005047 1.998340 
1 1 1  -35    7    1 o   5.3276   1.0784   31.010   12.133   26.335   16.699   36.238   17.660   4.9369   1.5316   5.7184   1.5186 -0.7814445 2.156842 
1 1 1  -35    7    2 o   2.7329   0.8718 -16.1721   11.158 -35.9098   15.560   4.7178   16.008   2.0286   1.0065   3.4372   1.4238 -1.408658 1.743594 
1 1 1  -35    7    3 o   6.5022   0.9815   45.767   12.669   34.018   17.728   58.030   18.112   5.5487   1.5420   7.4557   1.2146 -1.906941 1.962954 
1 1 1  -35    7    4 o   5.1048   1.0113   26.842   11.961   9.1259   16.684   45.572   17.155   3.7441   1.4886   6.4655   1.3693 -2.721433 2.022620 
1 1 1  -35    7    5 o   11.592   0.6523  137.862   15.032  119.131   20.972  157.654   21.557   10.766   0.9740   12.419   0.8679 -1.653669 1.304585 
1 1 1  -35    7    6 o   6.7643   0.9537   50.134   12.759   24.896   17.647   77.777   18.469   4.8526   1.5827   8.6759   1.0644 -3.823307 1.907333 
1 1 1  -35    7    7 o   13.127   0.6083  177.335   15.848  194.676   21.923  158.358   22.935   13.825   0.7929   12.429   0.9226 1.396103 1.216523 
1 1 1  -35    7    8 o   3.4969   0.9887   5.5668   10.977  -3.5829   15.672   14.376   15.378   2.9959   1.3254   3.9980   1.4675 -1.002039 1.977410 
1 1 1  -35    7    9 o   13.722   0.5854  192.649   16.003  173.687   22.650  211.550   22.613   13.032   0.8690   14.412   0.7845 -1.380141 1.170775 
1 1 1  -35    7   10 o   9.3271   0.7029   90.080   13.020  101.157   18.306   78.740   18.523   9.9296   0.9218   8.7246   1.0615 1.204968 1.405897 
1 1 1  -35    7   11 o   16.717   0.5427  284.542   18.143  287.750   25.786  281.396   25.533   16.810   0.7670   16.623   0.7680 0.1870518 1.085376 
1 1 1  -35    7   12 o   6.0279   0.9266   39.394   11.336   57.659   16.317   22.353   15.761   7.4540   1.0945   4.6018   1.4955 2.852186 1.853229 
1 1 1  -35    7   13 o   10.377   0.6427  110.553   13.331  109.705   19.131  111.353   18.587   10.334   0.9257   10.421   0.8918 -0.8730125E-01 1.285350 
1 1 1  -35    7   14 o   4.9034   0.9534   24.230   10.939   43.884   15.879   6.4767   15.091   6.3533   1.2936   3.4534   1.4009 2.899952 1.906829 
1 1 1  -35    7   15 o   12.812   0.5861  167.824   15.003  169.254   21.752  166.527   20.721   12.858   0.8458   12.766   0.8116 0.9225464E-01 1.172225 
1 1 1  -35    7   16 o   10.648   0.6324  116.502   13.447  116.103   19.546  116.860   18.530   10.623   0.9200   10.674   0.8680 -0.5101490E-01 1.264828 
1 1 1  -35    7   17 o   16.169   0.5660  263.073   18.130  319.645   27.519  219.693   24.098   17.690   0.7778   14.648   0.8226 3.042532 1.132088 
1 1 1  -35    7   18 o   11.434   0.6571  135.036   14.785  133.998   22.981  135.770   19.312   11.364   1.0111   11.504   0.8394 -0.1398897 1.314112 
1 1 1  -35    7   19 o   6.3182   1.0439   55.590   14.645   1.5559   29.001   74.087   16.968   4.1916   1.8303   8.4448   1.0046 -4.253153 2.087876 
1 1 1  -35    7   20 o   7.5296   1.1466   69.733   15.081   50.686   29.867   76.252   17.472   6.5062   2.0531   8.5530   1.0214 -2.046808 2.293122 
1 1 1  -35    7   21 o   15.400   0.6848  237.943   19.406  269.632   36.064  225.027   23.023   15.989   1.1278   14.810   0.7773 1.179420 1.369688 
1 1 1  -35    7   22 o   3.0711   1.0007  -7.3373   12.324 -13.1479   25.326  -5.5347   14.106   3.4332   1.5838   2.7090   1.2234 0.7242348 2.001323 
1 1 1  -35    7   23 o   3.7936   1.0983   8.8614   12.423   12.687   22.360   7.1535   14.940   4.1709   1.7002   3.4163   1.3909 0.7546756 2.196676 
1 1 1  -35    7   24 o   5.3550   1.1259   33.485   12.653   33.914   21.061   33.242   15.827   5.3480   1.7279   5.3619   1.4438 -0.1388359E-01 2.251728 
1 1 1  -35    7   25 f   3.5194   0.9412   9.1374   9.7502  -0.6900   13.812   18.899   13.766   2.8759   1.2592   4.1630   1.3993 -1.287098 1.882470 
1 1 1  -35    7   26 o   4.9767   0.9718   28.365   10.539   16.904   14.902   39.834   14.908   4.0303   1.4497   5.9232   1.2946 -1.892811 1.943558 
1 1 1  -35    7   27 o   2.4786   0.8176 -16.8382   10.126   0.6437   15.633 -29.4745   13.291   3.0852   1.3456   1.8720   0.9290 1.213214 1.635136 
1 1 1  -35    7   28 o   3.6486   1.0238   10.030   11.108   17.765   17.388   4.6966   14.438   4.1225   1.5514   3.1748   1.3362 0.9476948 2.047504 
1 1 1  -35    7   29 o   3.1565   0.9462  -4.5825   10.553   18.291   18.301 -15.9771   12.917   4.1619   1.5856   2.1511   1.0331 2.010828 1.892439 
1 1 1  -35    7   30 o   2.2747   0.7713 -14.8138   9.7043 -27.3962   17.615  -9.3310   11.628   2.3310   1.1394   2.2184   1.0400 0.1125145 1.542693 
1 1 1  -35    7   31 o   4.4805   1.0623   24.704   11.148   21.374   18.752   26.524   13.864   4.2864   1.6115   4.6747   1.3846 -0.3883533 2.124613 
1 1 1  -35    8    1 o   6.3363   1.0187   44.274   12.654   38.144   17.714   50.661   18.082   5.8613   1.5037   6.8114   1.3747 -0.9501472 2.037394 
1 1 1  -35    8    2 f   10.250   0.7308  109.841   14.324   72.316   19.727  151.692   20.833   8.3227   1.1851   12.178   0.8554 -3.854829 1.461577 
1 1 1  -35    8    3 o   3.7323   1.0306   9.1951   11.463   15.960   15.925   1.9212   16.514   4.1331   1.4969   3.3314   1.4169 0.8016834 2.061153 
1 1 1  -35    8    4 o   11.540   0.6476  136.587   14.943  134.633   20.866  138.645   21.410   11.457   0.9106   11.623   0.9210 -0.1661577 1.295141 
1 1 1  -35    8    5 o   6.6573   0.9497   47.707   12.415   39.731   17.402   55.973   17.717   5.9963   1.4638   7.3183   1.2105 -1.321918 1.899454 
1 1 1  -35    8    6 o   10.492   0.6818  113.429   14.204   96.938   19.849  130.738   20.334   9.6905   1.0241   11.294   0.9002 -1.603535 1.363545 
1 1 1  -35    8    7 o   4.2651   1.0562   17.903   11.117   17.999   15.988   17.814   15.469   4.2829   1.5056   4.2474   1.4816 0.3556538E-01 2.112377 
1 1 1  -35    8    8 o   8.9627   0.7258   83.484   12.903   72.560   18.426   93.995   18.075   8.3621   1.1018   9.5634   0.9450 -1.201357 1.451524 
1 1 1  -35    8    9 o   10.448   0.6579  112.596   13.680  122.355   19.085  102.284   19.618   10.932   0.8729   9.9635   0.9845 0.9682932 1.315742 
1 1 1  -35    8   10 o   8.3341   0.8098   74.363   12.732   94.565   18.027   54.259   17.984   9.5916   0.9398   7.0766   1.3192 2.514996 1.619677 
1 1 1  -35    8   11 o   11.330   0.6267  131.584   14.129  114.923   19.681  149.300   20.295   10.575   0.9305   12.084   0.8397 -1.508484 1.253411 
1 1 1  -35    8   12 o   8.5412   0.7989   75.860   13.507   76.593   20.650   75.312   17.855   8.5533   1.2071   8.5291   1.0467 0.2424431E-01 1.597764 
1 1 1  -35    8   13 o   6.9015   0.9967   51.831   13.106   50.540   21.411   52.605   16.573   6.7066   1.6155   7.0965   1.1677 -0.3899264 1.993340 
1 1 1  -35    8   14 o   10.471   0.7153  110.193   14.767  135.889   23.299   92.939   19.092   11.461   1.0165   9.4813   1.0068 1.979742 1.430674 
1 1 1  -35    8   15 o   3.9079   1.1148   10.119   13.139 -12.5204   27.939   16.547   14.889   3.7037   1.6919   4.1122   1.4522 -0.4084754 2.229618 
1 1 1  -35    8   16 o   10.375   0.9102  115.502   15.961  110.695   32.323  117.052   18.356   10.071   1.6048   10.680   0.8593 -0.6092396 1.820417 
1 1 1  -35    8   17 o   10.625   0.8638  115.447   15.898  126.616   32.216  111.852   18.279   10.820   1.4888   10.430   0.8763 0.3901711 1.727517 
1 1 1  -35    8   18 o   12.381   0.8011  159.231   17.388  164.203   34.124  157.487   20.208   12.370   1.3793   12.392   0.8154 -0.2191734E-01 1.602259 
1 1 1  -35    8   19 o   11.833   0.8065  140.071   17.260  165.094   33.272  130.857   20.189   12.407   1.3408   11.258   0.8966 1.148781 1.613015 
1 1 1  -35    8   20 o   4.6424   1.1336   23.837   12.973   3.6450   27.121   29.828   14.772   4.1241   1.7856   5.1606   1.3970 -1.036520 2.267173 
1 1 1  -35    8   21 o   5.3851   1.1942   32.301   13.373   34.634   25.368   31.403   15.737   5.5043   1.8987   5.2660   1.4488 0.2382922 2.388303 
1 1 1  -35    8   22 o   4.0426   0.8989  -1.2869   11.025   42.567   18.158 -26.8937   13.875   6.0778   1.5024   2.0074   0.9874 4.070436 1.797782 
1 1 1  -35    8   23 o   4.3671   1.0572   20.675   11.067   22.156   16.553   19.478   14.883   4.4871   1.5343   4.2470   1.4548 0.2401023 2.114384 
1 1 1  -35    8   24 o   3.6889   0.9440   8.9812   10.077   25.112   14.988  -4.3251   13.613   4.6909   1.4503   2.6868   1.2087 2.004073 1.887966 
1 1 1  -35    8   25 o   7.3899   0.8193   59.720   11.752   52.233   16.562   67.315   16.679   6.8313   1.2586   7.9485   1.0492 -1.117205 1.638552 
1 1 1  -35    8   26 o   10.781   0.6256  122.237   13.445  132.947   18.982  111.456   19.046   11.281   0.8413   10.282   0.9261 0.9984417 1.251237 
1 1 1  -35    8   27 o   5.6565   1.0013   37.521   11.264   39.845   16.767   35.610   15.207   5.7996   1.4495   5.5134   1.3818 0.2861714 2.002631 
1 1 1  -35    8   28 o   3.4526   0.9967   7.3902   10.782   14.415   17.063   2.7213   13.911   3.8879   1.5177   3.0172   1.2922 0.8707268 1.993349 
1 1 1  -35    8   29 o   5.9906   1.0195   43.675   11.835   40.465   19.452   45.561   14.913   5.6758   1.6286   6.3053   1.2267 -0.6294293 2.038931 
1 1 1  -35    8   30 o   3.6296   0.9468   12.045   10.653  -9.8127   18.283   23.281   13.108   2.8417   1.3229   4.4175   1.3548 -1.575831 1.893529 
1 1 1  -35    9    1 o   4.8077   1.0974   24.713   12.013   24.452   16.786   24.987   17.198   4.7832   1.5424   4.8322   1.5615 -0.4905891E-01 2.194788 
1 1 1  -35    9    2 o   4.9859   1.0088   26.289   11.728   9.4163   16.822   42.247   16.360   3.7603   1.4949   6.2116   1.3550 -2.451308 2.017584 
1 1 1  -35    9    3 o   4.6629   0.9632   18.940   11.739  -4.1727   16.367   43.428   16.846   3.0327   1.3474   6.2931   1.3768 -3.260351 1.926415 
1 1 1  -35    9    4 o   7.3337   0.8924   57.529   12.734   62.339   17.737   52.414   18.292   7.7351   1.1465   6.9323   1.3679 0.8028793 1.784893 
1 1 1  -35    9    5 o   11.877   0.6377  144.676   15.076  126.923   20.989  163.594   21.667   11.109   0.9447   12.644   0.8569 -1.534182 1.275380 
1 1 1  -35    9    6 o   6.9735   0.9146   51.882   12.459   45.398   17.233   58.985   18.035   6.4372   1.3800   7.5099   1.2007 -1.072688 1.829242 
1 1 1  -35    9    7 o   6.9232   0.8967   51.204   12.121   45.680   17.031   56.873   17.254   6.4640   1.3604   7.3825   1.1686 -0.9185281 1.793410 
1 1 1  -35    9    8 o   4.6210   1.1034   21.782   12.085   25.860   18.077   18.488   16.250   4.9178   1.6018   4.3243   1.5180 0.5934978 2.206800 
1 1 1  -35    9    9 o   4.8143   1.1169   23.616   12.446   31.616   19.103   17.717   16.405   5.3533   1.6344   4.2753   1.5228 1.077999 2.233861 
1 1 1  -35    9   10 o   5.3234   1.0215   19.379   13.098   64.045   22.586  -3.2564   16.078   7.6035   1.5381   3.0433   1.3446 4.560220 2.042947 
1 1 1  -35    9   11 o   6.7660   1.1354   49.885   14.240   55.190   25.822   47.566   17.071   6.9297   1.8344   6.6023   1.3386 0.3274002 2.270873 
1 1 1  -35    9   12 o   4.3937   1.1018   19.479   12.450   2.6839   23.871   25.754   14.591   3.9329   1.6888   4.8545   1.4156 -0.9216101 2.203669 
1 1 1  -35    9   13 o   6.8272   1.1940   46.752   14.008   65.956   30.304   41.534   15.797   7.4944   1.9888   6.1601   1.3218 1.334268 2.388004 
1 1 1  -35    9   14 o   5.8687   1.2510   35.636   14.161   46.906   29.046   32.123   16.218   6.3608   2.0265   5.3765   1.4673 0.9843650 2.501962 
1 1 1  -35    9   15 o   8.2358   1.0712   71.362   14.918   81.161   30.399   68.254   17.121   8.3711   1.8636   8.1006   1.0568 0.2705154 2.142390 
1 1 1  -35    9   16 o   6.2813   1.1870   46.075   13.906   39.422   28.867   48.085   15.868   5.9058   2.0261   6.6568   1.2374 -0.7509747 2.374041 
1 1 1  -35    9   17 o   5.4113   1.0692   31.834   11.678   37.594   19.414   28.567   14.620   5.7513   1.6191   5.0714   1.3969 0.6799593 2.138417 
1 1 1  -35    9   18 o   4.5488   0.9262   21.904   11.578 -11.9109   19.440   40.494   14.413   3.0105   1.3884   6.0872   1.2263 -3.076743 1.852422 
1 1 1  -35    9   19 o   3.9736   1.0610   12.818   11.252   20.028   18.564   8.6318   14.146   4.4664   1.6164   3.4808   1.3749 0.9856324 2.122052 
1 1 1  -35    9   20 o   5.0298   0.9791   28.627   12.095   3.0919   18.634   47.217   15.899   3.5102   1.4993   6.5495   1.2595 -3.039324 1.958118 
1 1 1  -35    9   21 o   4.5701   1.0779   23.051   11.601   19.621   17.788   25.589   15.302   4.3728   1.5823   4.7674   1.4640 -0.3945532 2.155729 
1 1 1  -35    9   22 o   11.161   0.6635  129.538   14.719  139.625   22.351  121.813   19.560   11.524   0.9698   10.798   0.9057 0.7264519 1.326934 
1 1 1  -35    9   23 o   7.1100   0.9047   58.534   12.110   40.452   18.014   73.440   16.356   5.8760   1.5210   8.3440   0.9801 -2.468042 1.809477 
1 1 1  -35    9   24 o   5.9352   0.9908   40.221   11.532   44.942   17.308   36.453   15.465   6.2428   1.4185   5.6276   1.3837 0.6151404 1.981582 
1 1 1  -35    9   25 o   6.9012   0.8806   54.542   11.512   32.864   16.219   76.549   16.342   5.2923   1.4764   8.5100   0.9602 -3.217710 1.761202 
1 1 1  -35    9   26 o   3.8277   1.0254   12.750   10.976   21.398   16.612   6.0486   14.623   4.3747   1.5349   3.2807   1.3600 1.093977 2.050740 
1 1 1  -35    9   27 o   5.4869   0.9390   36.656   11.164   17.980   16.912   51.081   14.863   4.1163   1.5337   6.8574   1.0837 -2.741040 1.877976 
1 1 1  -35    9   28 o   3.6030   1.0174   10.861   10.942   12.578   16.933   9.6289   14.338   3.7628   1.4986   3.4433   1.3765 0.3194675 2.034783 
1 1 1  -35    9   29 o   4.0426   0.9526   16.631   11.302  -9.3511   18.344   32.528   14.349   2.8715   1.3329   5.2137   1.3614 -2.342220 1.905213 
1 1 1  -35    9   30 o   11.266   0.6656  132.028   14.680  176.558   23.285  102.653   18.912   12.812   0.9087   9.7197   0.9729 3.092658 1.331236 
1 1 1  -35   10    1 o   16.066   0.5780  264.797   18.490  290.776   26.034  238.353   26.266   16.883   0.7710   15.249   0.8612 1.634686 1.155917 
1 1 1  -35   10    2 o   13.638   0.6055  190.605   16.509  193.576   23.156  187.535   23.542   13.751   0.8420   13.524   0.8703 0.2269773 1.210949 
1 1 1  -35   10    3 o   10.533   0.7314  112.483   15.184  143.296   23.235   89.514   20.061   11.783   0.9860   9.2836   1.0804 2.499053 1.462713 
1 1 1  -35   10    4 o   9.2673   0.8043   88.033   14.694  111.728   22.254   69.717   19.566   10.376   1.0724   8.1590   1.1990 2.216693 1.608654 
1 1 1  -35   10    5 o   4.9265   1.1196   25.360   12.414   31.608   19.350   20.990   16.183   5.3502   1.6469   4.5029   1.5172 0.8473024 2.239185 
1 1 1  -35   10    6 o   3.4422   1.0586   0.0342   13.282  -9.7820   23.366   4.7202   16.144   3.4449   1.5633   3.4395   1.4277 0.5357742E-02 2.117149 
1 1 1  -35   10    7 o   4.3750   1.1756   16.574   13.590   15.302   24.087   17.168   16.460   4.5148   1.7907   4.2353   1.5235 0.2795115 2.351101 
1 1 1  -35   10    8 o   13.549   0.7445  194.801   18.617  177.719   32.574  203.087   22.688   12.998   1.2530   14.101   0.8045 -1.102771 1.489050 
1 1 1  -35   10    9 o   3.6724   1.0996   2.1092   12.994   11.536   23.513  -2.0359   15.592   4.2967   1.7466   3.0481   1.3362 1.248634 2.199101 
1 1 1  -35   10   10 o   6.0336   1.1390   38.800   13.461   49.435   23.180   33.389   16.534   6.5836   1.7357   5.4835   1.4753 1.100168 2.277998 
1 1 1  -35   10   11 o   6.1216   1.0543   47.523   14.106   12.472   25.201   63.517   17.023   4.4307   1.8054   7.8125   1.0895 -3.381872 2.108688 
1 1 1  -35   10   12 o   5.0223   1.1138   29.014   12.676   13.446   24.140   34.941   14.895   4.4127   1.7782   5.6319   1.3415 -1.219189 2.227511 
1 1 1  -35   10   13 f   4.2197   1.0736   17.210   11.900   7.1256   19.780   22.930   14.897   3.8298   1.5842   4.6097   1.4494 -0.7798786 2.147190 
1 1 1  -35   10   14 o   5.3792   1.0640   33.762   12.471   19.178   20.132   42.843   15.886   4.5097   1.6747   6.2488   1.3129 -1.739061 2.127989 
1 1 1  -35   10   15 o   6.2015   1.0391   40.969   12.240   51.409   20.903   35.521   15.099   6.7404   1.5783   5.6627   1.3519 1.077723 2.078170 
1 1 1  -35   10   16 o   9.9524   0.7201  103.705   14.080   99.389   21.769  106.810   18.463   9.7331   1.1183   10.172   0.9076 -0.4384937 1.440213 
1 1 1  -35   10   17 o   6.8064   0.9840   51.058   12.619   53.038   20.565   49.861   15.982   6.8436   1.5397   6.7691   1.2256 0.7449722E-01 1.967992 
1 1 1  -35   10   18 o   5.5522   1.0344   35.868   11.568   28.902   19.272   39.792   14.463   5.0874   1.6537   6.0170   1.2430 -0.9296179 2.068794 
1 1 1  -35   10   19 o   17.644   0.5429  319.414   19.090  322.897   28.273  316.497   25.879   17.714   0.7981   17.574   0.7363 0.1394520 1.085830 
1 1 1  -35   10   20 o   5.3471   0.7859   32.781   11.395 -16.5193   17.842   66.742   14.809   2.6933   1.2706   8.0009   0.9254 -5.307590 1.571888 
1 1 1  -35   10   21 o   6.8305   0.9419   50.384   12.510   73.284   19.293   33.768   16.434   8.2595   1.1679   5.4015   1.4782 2.858003 1.883894 
1 1 1  -35   10   22 o   4.7301   1.0557   24.482   11.358   34.083   17.172   17.015   15.144   5.3975   1.5239   4.0627   1.4614 1.334836 2.111363 
1 1 1  -35   10   23 o   8.8625   0.7234   83.809   12.738   75.919   18.405   91.061   17.646   8.4241   1.0924   9.3009   0.9486 -0.8768129 1.446824 
1 1 1  -35   10   24 f   6.7453   0.9168   52.777   11.876   36.170   17.367   67.366   16.277   5.5335   1.5218   7.9571   1.0228 -2.423572 1.833530 
1 1 1  -35   10   25 o   6.0844   0.9499   45.326   11.876   22.778   17.958   62.857   15.834   4.5042   1.5944   7.6645   1.0329 -3.160213 1.899744 
1 1 1  -35   10   26 o   4.1485   1.0433   18.887   11.213   11.686   17.266   24.140   14.747   3.7519   1.5067   4.5450   1.4435 -0.7930968 2.086608 
1 1 1  -35   10   27 o   3.7123   1.0086   12.892   10.747   7.4703   15.686   17.687   14.753   3.4047   1.4098   4.0200   1.4428 -0.6153362 2.017198 
1 1 1  -35   10   28 o   3.1767   0.9511   3.9358   10.480   9.4390   15.690  -0.4961   14.080   3.4985   1.4250   2.8549   1.2600 0.6436222 1.902144 
1 1 1  -35   10   29 o   4.3475   1.0549   17.470   11.735   39.764   19.334   4.4658   14.766   5.5580   1.6320   3.1370   1.3371 2.420931 2.109855 
1 1 1  -35   11    1 o   11.054   0.8258  126.404   16.943  132.929   30.453  123.478   20.390   11.165   1.3638   10.944   0.9316 0.2208424 1.651628 
1 1 1  -35   11    2 o   11.083   0.8365  130.443   17.185  124.373   30.165  133.360   20.911   10.787   1.3982   11.380   0.9187 -0.5933123 1.673047 
1 1 1  -35   11    3 o   5.2108   1.1442   21.840   13.705   53.606   24.176   6.7976   16.636   6.8362   1.7583   3.5855   1.4646 3.250679 2.288387 
1 1 1  -35   11    4 o   10.607   1.0041  138.857   17.070   84.099   30.478  163.885   20.605   8.5572   1.8358   12.657   0.8140 -4.100100 2.008168 
1 1 1  -35   11    5 o   4.0991   1.1188   13.561   13.245  -0.5470   23.692   19.974   15.974   3.7869   1.6539   4.4112   1.5073 -0.6243827 2.237679 
1 1 1  -35   11    6 o   6.5038   1.1393   42.722   13.784   63.341   25.723   34.416   16.327   7.4423   1.7564   5.5653   1.4517 1.877058 2.278678 
1 1 1  -35   11    7 o   4.3544   1.1681   14.421   13.299   25.254   23.554   9.3504   16.114   5.0126   1.8197   3.6961   1.4650 1.316504 2.336175 
1 1 1  -35   11    8 o   6.1206   1.1539   41.351   13.849   45.720   23.742   39.097   17.051   6.3121   1.7953   5.9290   1.4500 0.3831820 2.307711 
1 1 1  -35   11    9 o   5.2188   1.1899   27.815   13.135   36.402   24.446   24.330   15.574   5.7004   1.8630   4.7373   1.4807 0.9631038 2.379746 
1 1 1  -35   11   10 o   4.9165   1.1586   24.047   12.907   33.948   21.941   18.808   15.960   5.5140   1.7618   4.3189   1.5051 1.195127 2.317158 
1 1 1  -35   11   11 o   8.8119   0.9461   82.305   14.889   87.002   27.190   80.293   17.795   8.8248   1.5994   8.7990   1.0112 0.2581978E-01 1.892250 
1 1 1  -35   11   12 o   10.783   0.7849  110.385   15.649  152.606   29.795   94.299   18.391   12.017   1.2397   9.5485   0.9630 2.468274 1.569797 
1 1 1  -35   11   13 o   9.8053   1.0245  108.323   16.165   97.780   32.746  111.720   18.588   9.1968   1.8445   10.414   0.8925 -1.216949 2.049029 
1 1 1  -35   11   14 o   13.792   0.8063  207.908   19.306  182.159   36.725  217.741   22.694   13.000   1.4125   14.585   0.7780 -1.584867 1.612598 
1 1 1  -35   11   15 o   6.6802   0.9858   47.770   12.531   60.005   20.229   40.152   15.962   7.3493   1.4277   6.0111   1.3596 1.338234 1.971520 
1 1 1  -35   11   16 o   6.0649   1.0480   43.074   12.569   33.609   20.304   48.955   16.004   5.4343   1.6894   6.6956   1.2408 -1.261218 2.096082 
1 1 1  -35   11   17 o   3.1413   0.9514   1.8202   10.498  -5.2170   18.068   5.4070   12.899   3.1138   1.3973   3.1688   1.2915 -0.5500126E-01 1.902730 
1 1 1  -35   11   18 o   5.7613   1.0463   39.120   12.033   31.312   20.033   43.528   15.051   5.2380   1.6845   6.2847   1.2415 -1.046621 2.092569 
1 1 1  -35   11   19 o   4.3554   1.0655   18.140   11.228   29.431   18.387   11.426   14.179   5.0686   1.6121   3.6422   1.3937 1.426367 2.131044 
1 1 1  -35   11   20 o   9.0456   0.7414   83.724   13.176  106.438   21.051   69.096   16.894   10.018   1.0507   8.0734   1.0463 1.944435 1.482789 
1 1 1  -35   11   21 o   7.9323   0.8049   68.299   12.561   62.041   18.925   73.228   16.794   7.5455   1.2540   8.3191   1.0094 -0.7735672 1.609790 
1 1 1  -35   11   22 o   2.9792   0.9213  -1.4963   10.747 -10.2156   16.279   5.2406   14.309   2.7228   1.2609   3.2356   1.3437 -0.5128918 1.842627 
1 1 1  -35   11   23 o   11.091   0.6284  128.528   13.916  136.248   20.420  121.833   19.016   11.397   0.8959   10.785   0.8816 0.6117983 1.256864 
1 1 1  -35   11   24 o   4.8914   1.0313   29.487   11.862   11.867   19.970   39.093   14.745   3.9344   1.6057   5.8484   1.2948 -1.913972 2.062668 
1 1 1  -35   11   25 o   7.3783   0.8692   59.610   12.392   74.674   18.991   48.441   16.353   8.2625   1.1492   6.4940   1.3044 1.768429 1.738411 
1 1 1  -35   11   26 o   3.6161   1.0047   11.515   10.788   5.8402   16.952   15.376   13.985   3.4050   1.4413   3.8271   1.4002 -0.4221051 2.009443 
1 1 1  -35   11   27 o   8.7117   0.7380   82.156   12.803   86.300   19.177   78.823   17.197   8.8849   1.0792   8.5385   1.0070 0.3463964 1.476071 
1 1 1  -35   11   28 o   5.8278   0.9708   42.282   11.819   25.578   17.704   55.711   15.874   4.5726   1.5856   7.0829   1.1206 -2.510363 1.941622 
1 1 1  -35   11   29 o   6.7650   1.0522   56.815   13.871   63.252   19.213   49.809   20.046   7.2804   1.3698   6.2496   1.5976 1.030789 2.104446 
1 1 1  -35   12    1 o   6.8177   1.1492   50.953   14.637   58.741   26.079   47.371   17.684   7.0968   1.8266   6.5387   1.3948 0.5581193 2.298304 
1 1 1  -35   12    2 f   3.0861   0.9939  -7.7785   12.602  -7.1716   22.258  -8.0648   15.288   3.4222   1.5420   2.7500   1.2544 0.6721721 1.987734 
1 1 1  -35   12    3 f   8.2573   0.8893   71.731   13.943   97.811   21.142   51.654   18.550   9.6782   1.0922   6.8365   1.4037 2.841716 1.778553 
1 1 1  -35   12    4 o   7.0181   0.9947   54.933   13.539   44.948   20.280   62.961   18.185   6.2957   1.6056   7.7406   1.1747 -1.444884 1.989440 
1 1 1  -35   12    5 o   8.1708   0.9266   77.538   13.650   46.932   20.668  101.212   18.178   6.4330   1.6102   9.9086   0.9173 -3.475623 1.853139 
1 1 1  -35   12    6 o   4.7465   1.1833   20.480   13.241   32.927   23.717   14.844   15.959   5.4607   1.8367   4.0324   1.4924 1.428301 2.366575 
1 1 1  -35   12    7 o   10.045   0.8368  100.287   15.857  124.119   28.554   89.659   19.068   10.799   1.3221   9.2905   1.0262 1.508386 1.673626 
1 1 1  -35   12    8 o   4.0631   1.1237   7.1205   12.731   27.115   23.334  -1.3541   15.191   5.0956   1.8160   3.0307   1.3240 2.064953 2.247394 
1 1 1  -35   12    9 f   5.7929   1.0751   27.071   13.313   71.460   24.484   8.4399   15.862   7.9735   1.5911   3.6122   1.4464 4.361361 2.150283 
1 1 1  -35   12   10 o   12.670   0.8022  178.200   18.027  144.506   32.402  193.304   21.695   11.599   1.3968   13.742   0.7894 -2.142765 1.604410 
1 1 1  -35   12   11 o   3.8482   1.0758   10.997   12.134   3.2731   21.159   14.782   14.812   3.7359   1.5967   3.9604   1.4422 -0.2244856 2.151644 
1 1 1  -35   12   12 o   5.2367   1.1714   27.140   12.709   41.655   24.037   21.508   14.974   5.9949   1.8339   4.4784   1.4578 1.516479 2.342712 
1 1 1  -35   12   13 f   4.0922   1.1332   13.848   12.797   5.3608   25.096   16.830   14.876   4.0776   1.7408   4.1068   1.4514 -0.2921295E-01 2.266476 
1 1 1  -35   12   14 o   5.2855   1.1627   32.694   12.816   20.721   27.948   35.883   14.422   4.8784   1.9308   5.6925   1.2959 -0.8140731 2.325332 
1 1 1  -35   12   15 o   4.8997   1.1859   26.308   13.086   18.932   27.336   28.501   14.905   4.7576   1.9010   5.0418   1.4185 -0.2842550 2.371895 
1 1 1  -35   12   16 o   11.004   0.6510  123.881   14.154  137.865   22.188  114.286   18.379   11.500   0.9647   10.509   0.8745 0.9913101 1.302031 
1 1 1  -35   12   17 o   5.9747   1.0329   37.689   12.332   59.444   20.111   24.579   15.612   7.2572   1.4364   4.6923   1.4847 2.564932 2.065856 
1 1 1  -35   12   18 o   17.572   0.5421  317.599   18.977  326.283   28.266  310.473   25.605   17.770   0.7953   17.374   0.7369 0.3961735 1.084248 
1 1 1  -35   12   19 o   9.0807   0.7264   86.090   13.019   94.867   20.461   80.119   16.875   9.4353   1.0843   8.7261   0.9669 0.7091722 1.452807 
1 1 1  -35   12   20 o   6.4222   0.9246   41.721   12.019   81.462   19.640   17.929   15.197   8.7141   1.1269   4.1304   1.4662 4.583679 1.849255 
1 1 1  -35   12   21 o   6.7816   0.9155   52.104   11.796   47.179   18.721   55.348   15.191   6.3553   1.4974   7.2079   1.0538 -0.8526130 1.831050 
1 1 1  -35   12   22 o   2.8563   0.8954  -4.6637   10.776 -18.1911   16.605   5.1778   14.163   2.5003   1.1928   3.2123   1.3356 -0.7119920 1.790716 
1 1 1  -35   12   23 o   4.8004   1.0364   27.131   11.043   21.567   16.512   31.634   14.855   4.3939   1.5309   5.2069   1.3973 -0.8130417 2.072701 
1 1 1  -35   12   24 o   5.6304   1.0892   37.641   12.592   45.345   19.175   31.801   16.696   6.1147   1.5622   5.1462   1.5182 0.9685102 2.178415 
1 1 1  -35   12   25 o   3.4890   1.0107   8.0991   11.476   1.9697   16.761   13.509   15.746   3.2064   1.3960   3.7716   1.4619 -0.5652103 2.021394 
1 1 1  -35   12   26 o   6.2048   0.9902   45.381   12.548   62.769   18.174   29.538   17.347   7.4976   1.2120   4.9120   1.5662 2.585633 1.980414 
1 1 1  -35   12   27 o   3.8104   1.0636   13.989   11.956   12.478   16.505   15.658   17.342   3.6982   1.4774   3.9225   1.5304 -0.2242603 2.127150 
1 1 1  -35   12   28 o   4.7226   1.1085   27.668   12.425   21.436   17.419   34.123   17.727   4.2665   1.5624   5.1787   1.5730 -0.9121156 2.217093 
1 1 1  -35   13    1 o   10.601   0.6588  116.543   13.940  108.922   19.783  124.058   19.645   10.242   0.9657   10.959   0.8963 -0.7165327 1.317578 
1 1 1  -35   13    2 o   5.4482   1.0975   33.660   12.506   32.026   18.943   34.922   16.651   5.3275   1.6278   5.5690   1.4725 -0.2414575 2.194963 
1 1 1  -35   13    3 f   3.0352   0.9544  -3.4812   11.477  -5.3075   18.047  -2.2410   14.872   3.1209   1.3988   2.9496   1.2987 0.1712909 1.908718 
1 1 1  -35   13    4 o   10.629   0.7044  116.317   14.903  130.113   22.426  105.408   19.943   11.186   1.0024   10.073   0.9899 1.113037 1.408831 
1 1 1  -35   13    5 o   5.9311   1.1601   37.465   13.302   48.578   24.509   32.825   15.837   6.4479   1.8207   5.4144   1.4382 1.033509 2.320162 
1 1 1  -35   13    6 o   4.0436   1.1194   13.207   12.768   6.6196   23.090   16.109   15.324   4.0095   1.6888   4.0778   1.4697 -0.6829309E-01 2.238743 
1 1 1  -35   13    7 o   11.933   0.7579  141.438   17.068  171.885   30.630  127.726   20.556   12.751   1.2011   11.115   0.9247 1.636178 1.515826 
1 1 1  -35   13    8 o   13.554   0.7576  195.763   18.740  182.399   33.582  201.806   22.584   13.082   1.2835   14.025   0.8051 -0.9434643 1.515137 
1 1 1  -35   13    9 o   5.5860   1.1709   35.396   13.397   33.953   24.452   36.015   16.014   5.5013   1.8649   5.6707   1.4163 -0.1694174 2.341706 
1 1 1  -35   13   10 o   6.7584   1.0989   53.192   13.893   44.685   25.420   56.815   16.590   6.1686   1.8857   7.3481   1.1289 -1.179530 2.197815 
1 1 1  -35   13   11 o   8.1608   1.0387   79.686   14.629   59.150   26.421   88.764   17.567   7.0726   1.8476   9.2489   0.9497 -2.176273 2.077341 
1 1 1  -35   13   12 o   8.0085   1.1141   84.098   14.994   48.332   29.316   96.769   17.450   6.3466   2.0374   9.6704   0.9022 -3.323890 2.228235 
1 1 1  -35   13   13 o   5.1438   1.2381   26.775   13.406   35.519   28.190   24.219   15.240   5.6061   1.9962   4.6814   1.4650 0.9247370 2.476101 
1 1 1  -35   13   14 o   7.7780   1.1355   76.045   14.916   53.882   30.128   83.241   17.168   6.6197   2.0579   8.9364   0.9606 -2.316686 2.271033 
1 1 1  -35   13   15 o   4.6135   1.1884   13.762   12.563   42.273   26.935   5.8348   14.202   5.9350   1.9563   3.2920   1.3500 2.643013 2.376890 
1 1 1  -35   13   16 o   7.4847   1.1114   67.835   14.044   56.463   28.819   71.377   16.084   6.7216   1.9976   8.2478   0.9750 -1.526223 2.222817 
1 1 1  -35   13   17 o   14.075   0.7184  195.927   18.348  242.622   35.509  178.917   21.431   15.011   1.1828   13.138   0.8156 1.872447 1.436717 
1 1 1  -35   13   18 o   7.7053   0.8405   63.301   12.651   68.105   20.447   60.320   16.104   7.8847   1.2966   7.5258   1.0699 0.3589153 1.681035 
1 1 1  -35   13   19 o   7.1131   0.9051   53.971   12.347   76.609   19.411   38.586   16.002   8.4356   1.1505   5.7905   1.3977 2.645039 1.810288 
1 1 1  -35   13   20 o   6.5255   0.9698   47.048   12.531   65.577   19.014   32.819   16.661   7.7589   1.2253   5.2921   1.5035 2.466759 1.939568 
1 1 1  -35   13   21 o   6.1086   1.0278   43.185   12.430   52.295   18.334   35.437   16.909   6.7355   1.4064   5.4817   1.4992 1.253722 2.055594 
1 1 1  -35   13   22 o   6.0426   0.9429   43.380   11.954   19.928   17.190   65.342   16.635   4.2900   1.5550   7.7952   1.0670 -3.505196 1.885876 
1 1 1  -35   13   23 o   8.3013   0.8859   76.569   14.699   73.282   20.417   80.106   21.179   8.1129   1.2583   8.4897   1.2473 -0.3768387 1.771775 
1 1 1  -35   13   24 o   5.0356   1.1351   31.167   12.869   29.220   19.764   32.600   16.957   4.8951   1.6765   5.1762   1.5308 -0.2810969 2.270275 
1 1 1  -35   13   25 o   4.5052   1.0979   23.497   12.627   32.814   17.343   12.989   18.419   5.1627   1.5531   3.8478   1.5523 1.314831 2.195881 
1 1 1  -35   13   26 o   3.8017   1.0408   13.170   11.574   5.5876   15.776   22.009   17.033   3.2762   1.3888   4.3272   1.5505 -1.050987 2.081546 
1 1 1  -35   13   27 o   4.1114   1.0922   19.120   12.139   19.953   16.025   18.000   18.593   4.1449   1.5015   4.0779   1.5864 0.6695271E-01 2.184342 
1 1 1  -35   14    1 o   6.3625   0.9878   45.512   12.257   38.711   17.217   52.502   17.454   5.8348   1.4747   6.8902   1.3145 -1.055361 1.975515 
1 1 1  -35   14    2 o   11.687   0.6579  143.119   15.220  125.782   22.131  158.676   20.965   10.972   1.0086   12.403   0.8452 -1.431003 1.315877 
1 1 1  -35   14    3 o   3.1687   0.9639  -4.9013   11.461   11.822   18.051 -16.1983   14.836   3.9306   1.5529   2.4067   1.1423 1.523875 1.927788 
1 1 1  -35   14    4 o   8.7068   0.8020   79.843   13.848   81.337   21.046   78.703   18.389   8.7501   1.2026   8.6636   1.0612 0.8643055E-01 1.603928 
1 1 1  -35   14    5 o   3.8644   1.1030   9.6591   12.154   12.763   22.634   8.4013   14.408   4.2450   1.7179   3.4837   1.3839 0.7613313 2.205996 
1 1 1  -35   14    6 o   9.6186   0.8500   92.638   15.440  115.942   27.776   82.216   18.575   10.376   1.3384   8.8609   1.0481 1.515394 1.699993 
1 1 1  -35   14    7 o   4.4035   1.1225   19.859   12.807   7.2474   23.504   25.185   15.274   4.0417   1.7032   4.7653   1.4626 -0.7235637 2.244995 
1 1 1  -35   14    8 o   4.8798   1.1662   21.563   12.851   40.252   23.595   13.681   15.323   5.8692   1.8206   3.8905   1.4578 1.978655 2.332334 
1 1 1  -35   14    9 o   9.6293   0.8515   99.614   15.208   95.677   26.661  101.513   18.516   9.3725   1.4223   9.8861   0.9365 -0.5135784 1.702937 
1 1 1  -35   14   10 o   17.908   0.6832  337.021   22.401  326.425   40.388  341.729   26.922   17.552   1.1505   18.264   0.7370 -0.7118721 1.366320 
1 1 1  -35   14   11 o   8.0784   0.9973   71.930   14.263   72.623   26.189   71.638   17.006   7.8923   1.7087   8.2646   1.0289 -0.3723183 1.994548 
1 1 1  -35   14   12 o   7.0091   1.1146   67.358   14.453   30.002   29.523   79.133   16.575   5.3092   2.0160   8.7091   0.9516 -3.399964 2.229277 
1 1 1  -35   14   13 f   7.5906   1.1386   70.544   14.720   56.765   29.987   74.918   16.896   6.7348   2.0459   8.4463   1.0002 -1.711503 2.277264 
1 1 1  -35   14   14 o   9.2813   0.9330   88.936   15.273  105.596   30.552   83.385   17.634   9.6585   1.5816   8.9042   0.9902 0.7542906 1.866010 
1 1 1  -35   14   15 o   3.9025   1.1222  -1.2375   13.233   31.876   25.634 -13.2667   15.450   5.2608   1.9001   2.5441   1.1946 2.716708 2.244458 
1 1 1  -35   14   16 o   3.9296   1.0675   13.149   12.930 -15.9215   25.800   22.900   14.942   3.3463   1.5624   4.5130   1.4552 -1.166667 2.135049 
1 1 1  -35   14   17 o   11.634   0.8073  136.473   17.524  171.775   32.312  121.764   20.858   12.520   1.2904   10.747   0.9704 1.772673 1.614571 
1 1 1  -35   14   18 o   3.1958   1.0323 -15.1184   13.816   9.0874   24.546 -26.3425   16.715   4.0828   1.7316   2.3088   1.1245 1.773939 2.064701 
1 1 1  -35   14   19 o   4.6142   1.1277   23.386   13.047   15.002   18.490   31.698   18.411   4.0546   1.5807   5.1738   1.6087 -1.119226 2.255394 
1 1 1  -35   14   20 o   3.5508   0.9986   3.8410   12.172   21.983   17.010 -15.1971   17.425   4.4409   1.5534   2.6607   1.2553 1.780260 1.997254 
1 1 1  -35   14   21 o   7.1182   1.0081   61.233   13.923   79.797   18.945   39.434   20.529   8.5843   1.1035   5.6521   1.6874 2.932223 2.016159 
1 1 1  -35   14   22 o   5.1678   1.0688   31.857   13.426   10.295   19.723   50.478   18.329   3.8038   1.5784   6.5318   1.4416 -2.727988 2.137665 
1 1 1  -35   14   23 o   4.2248   1.0996   17.837   12.817   29.808   18.673   7.1742   17.624   4.9364   1.6290   3.5132   1.4774 1.423178 2.199124 
1 1 1  -35   14   24 o   5.4303   1.1547   36.928   13.565   40.498   19.743   33.737   18.668   5.6637   1.6453   5.1969   1.6206 0.4667125 2.309405 
1 1 1  -35   14   25 o   5.0608   1.0493   31.562   11.768   21.486   16.735   41.418   16.551   4.2838   1.5367   5.8378   1.4291 -1.553943 2.098531 
1 1 1  -35   14   26 o   4.5381   1.0800   25.357   11.611   24.086   16.804   26.517   16.063   4.4454   1.5446   4.6308   1.5100 -0.1853609 2.160087 
1 1 1  -35   15    1 o   3.1824   0.9548   1.7907   10.882  -5.7789   15.828   8.5751   14.985   2.8599   1.2934   3.5049   1.4050 -0.6449487 1.909674 
1 1 1  -35   15    2 o   7.4519   0.9167   62.953   12.771   98.378   18.587   31.271   17.577   9.6950   0.9586   5.2087   1.5628 4.486285 1.833348 
1 1 1  -35   15    3 o   6.2735   1.0283   44.530   12.563   48.313   19.155   41.675   16.643   6.4849   1.5058   6.0622   1.4008 0.4227386 2.056592 
1 1 1  -35   15    4 o   8.4446   0.8248   74.241   13.732   94.101   21.199   59.881   18.026   9.4126   1.1261   7.4767   1.2055 1.935857 1.649619 
1 1 1  -35   15    5 f   9.4215   1.0392  111.769   16.161   69.201   28.444  132.061   19.639   7.5570   1.8875   11.286   0.8701 -3.728830 2.078414 
1 1 1  -35   15    6 o   5.3793   1.1852   31.912   13.411   39.061   23.784   28.580   16.239   5.7435   1.8342   5.0151   1.5016 0.7283473 2.370459 
1 1 1  -35   15    7 o   4.9457   1.1857   25.748   13.176   33.084   23.698   22.465   15.851   5.3634   1.8358   4.5280   1.5012 0.8353605 2.371435 
1 1 1  -35   15    8 o   13.673   0.7764  208.003   19.028  172.615   33.804  224.416   23.021   12.587   1.3428   14.759   0.7799 -2.172281 1.552846 
1 1 1  -35   15    9 o   7.8430   1.0549   73.482   14.564   59.084   26.340   79.823   17.479   6.9709   1.8562   8.7150   1.0028 -1.744102 2.109802 
1 1 1  -35   15   10 o   8.4698   0.9164   74.086   14.629   90.248   26.282   66.830   17.609   9.0150   1.4577   7.9246   1.1110 1.090330 1.832825 
1 1 1  -35   15   11 o   7.4216   1.0839   68.551   14.949   46.453   25.502   80.119   18.452   6.1506   1.8902   8.6925   1.0614 -2.541905 2.167819 
1 1 1  -35   15   12 o   3.8790   1.0730   9.8357   13.988 -27.4169   26.846   23.720   16.389   3.1553   1.5084   4.6026   1.5264 -1.447312 2.146008 
1 1 1  -35   15   13 o   6.1959   1.2111   37.838   14.856   73.914   28.112   23.857   17.500   7.7688   1.8380   4.6229   1.5776 3.145870 2.422178 
1 1 1  -35   15   14 f   4.7383   1.2529   21.779   14.836   32.336   27.432   17.415   17.639   5.2920   1.9570   4.1846   1.5649 1.107313 2.505724 
1 1 1  -35   15   15 o   6.3097   1.2459   50.662   16.580   37.412   27.897   57.899   20.616   5.5596   1.9852   7.0598   1.5061 -1.500226 2.491804 
1 1 1  -35   15   16 o   4.3548   1.2062   18.045   15.208   5.8748   27.977   23.150   18.118   4.1398   1.8029   4.5699   1.6030 -0.4301405 2.412488 
1 1 1  -35   15   17 o   4.9847   1.2554   28.925   15.479   21.948   28.271   31.912   18.499   4.7788   1.9248   5.1906   1.6123 -0.4118595 2.510880 
1 1 1  -35   15   18 o   3.9856   1.1652   11.518   14.845   0.5383   27.210   16.172   17.714   3.8905   1.7325   4.0807   1.5587 -0.1902261 2.330431 
1 1 1  -35   15   19 o   7.0868   1.2112   63.752   16.633   54.347   28.224   68.756   20.588   6.4329   1.9904   7.7407   1.3805 -1.307858 2.422301 
1 1 1  -35   15   20 o   4.7673   1.0437   26.746   11.755   14.245   17.319   37.424   16.006   3.9086   1.5282   5.6261   1.4218 -1.717553 2.087320 
1 1 1  -35   15   21 o   6.6077   0.9964   51.957   12.884   43.904   19.592   58.093   17.101   5.9611   1.6069   7.2542   1.1787 -1.293132 1.992825 
1 1 1  -35   15   22 o   2.9724   0.9416  -3.2585   11.295   2.6979   18.012  -7.1184   14.500   3.3241   1.4472   2.6208   1.2052 0.7032523 1.883288 
1 1 1  -35   15   23 o   5.3751   1.0118   36.425   11.999   19.003   18.163   49.917   15.983   4.1761   1.5823   6.5740   1.2615 -2.397880 2.023622 
1 1 1  -35   15   24 o   3.6384   1.0498   10.421   11.970   15.765   18.488   6.5639   15.707   3.9610   1.5695   3.3158   1.3945 0.6452086 2.099545 
1 1 1  -35   15   25 o   5.4808   1.0227   37.607   11.779   26.360   16.983   48.033   16.351   4.6090   1.5542   6.3526   1.3297 -1.743556 2.045374 
1 1 1  -35   16    1 o   3.5395   0.9684   6.8330   10.842   20.449   15.241  -7.1164   15.426   4.3228   1.4723   2.7561   1.2583 1.566685 1.936714 
1 1 1  -35   16    2 o   8.2387   0.8030   73.011   13.188   69.756   19.122   75.965   18.212   8.0356   1.1898   8.4417   1.0787 -0.4060574 1.606008 
1 1 1  -35   16    3 o   3.3771   1.0062   4.5990   11.667  -1.9751   18.676   8.8071   14.942   3.2525   1.4425   3.5016   1.4032 -0.2491145 2.012429 
1 1 1  -35   16    4 o   10.236   0.8640  116.388   16.169  105.131   28.444  121.762   19.652   9.6849   1.4685   10.787   0.9110 -1.101775 1.728073 
1 1 1  -35   16    5 o   6.8778   1.1035   54.733   14.046   56.706   24.993   53.823   16.982   6.8076   1.8059   6.9480   1.2688 -0.1404128 2.207091 
1 1 1  -35   16    6 o   11.939   0.8223  156.947   18.557  139.815   30.626  166.886   23.327   11.257   1.3603   12.621   0.9241 -1.364069 1.644550 
1 1 1  -35   16    7 o   4.8518   1.1774   25.708   13.185   30.469   22.966   23.367   16.103   5.1370   1.8046   4.5667   1.5130 0.5702729 2.354894 
1 1 1  -35   16    8 o   12.941   0.8243  190.184   19.463  149.922   32.844  211.976   24.163   11.608   1.4148   14.274   0.8464 -2.666740 1.648606 
1 1 1  -35   16    9 o   13.872   0.7982  204.581   21.819  255.918   32.325  161.613   29.573   15.528   1.0409   12.216   1.2104 3.312202 1.596426 
1 1 1  -35   16   10 o   6.3073   1.1385   44.039   15.835   78.448   24.259   18.493   20.903   8.2384   1.5286   4.3762   1.6877 3.862177 2.277098 
1 1 1  -35   16   11 o   5.7936   1.1580   41.198   15.609   17.245   23.743   59.429   20.714   4.4217   1.7700   7.1654   1.4938 -2.743717 2.316075 
1 1 1  -35   16   12 o   8.2101   1.1269   70.654   17.861  128.514   30.060   39.078   22.206   10.744   1.3990   5.6764   1.7671 5.067305 2.253814 
1 1 1  -35   16   13 o   4.0287   1.1254   11.867   14.880 -15.8559   26.581   24.519   17.957   3.3939   1.5850   4.6634   1.5980 -1.269508 2.250760 
1 1 1  -35   16   14 o   13.745   0.8277  202.145   22.380  216.916   35.395  192.307   28.887   14.078   1.2571   13.411   1.0770 0.6678829 1.655348 
1 1 1  -35   16   15 o   5.3454   1.2663   34.511   15.669   32.280   26.517   35.709   19.422   5.2366   1.9262   5.4542   1.6442 -0.2175322 2.532523 
1 1 1  -35   16   16 o   7.5414   1.0707   57.307   15.052   96.791   27.915   41.121   17.872   9.1893   1.5189   5.8934   1.5096 3.295905 2.141462 
1 1 1  -35   16   17 o   4.4467   1.1900   19.468   13.314   26.417   25.393   16.833   15.636   4.8655   1.8643   4.0278   1.4795 0.8377366 2.380061 
1 1 1  -35   16   18 o   5.8370   1.2099   41.638   14.135   43.913   26.794   40.761   16.639   5.7997   1.9522   5.8742   1.4298 -0.7450199E-01 2.419775 
1 1 1  -35   16   19 o   12.720   0.8237  184.152   18.611  161.540   33.862  193.940   22.278   11.847   1.4292   13.593   0.8195 -1.746197 1.647465 
1 1 1  -35   16   20 o   5.8215   1.2574   41.862   14.642   46.983   29.622   40.206   16.843   5.8575   2.0499   5.7854   1.4566 0.7206106E-01 2.514732 
1 1 1  -35   16   21 o   6.6694   0.9884   53.154   12.848   45.438   19.559   59.009   17.039   6.0428   1.5950   7.2960   1.1677 -1.253164 1.976787 
1 1 1  -35   16   22 f   4.1246   1.0617   15.321   11.765   32.656   18.971   4.4860   14.998   5.0807   1.6398   3.1685   1.3490 1.912197 2.123381 
1 1 1  -35   16   23 o   3.4842   1.0188   5.7317   11.645   19.405   18.750  -2.8541   14.857   4.1709   1.6011   2.7974   1.2602 1.373550 2.037525 
1 1 1  -35   17    1 f   2.9432   0.9188  -3.0611   10.577  -8.5167   13.875   4.5051   16.340   2.5368   1.1710   3.3495   1.4163 -0.8126562 1.837687 
1 1 1  -35   17    2 f   3.9524   1.0544   14.560   11.515   19.582   16.504   9.7964   16.073   4.2806   1.5271   3.6243   1.4543 0.6562581 2.108791 
1 1 1  -35   17    3 o   3.8340   1.0561   11.606   11.874   19.499   17.565   4.9633   16.112   4.3088   1.5703   3.3592   1.4126 0.9495392 2.112187 
1 1 1  -35   17    4 o   3.3403   1.0356   0.3237   13.218  -6.1888   21.177   4.4805   16.919   3.2847   1.4898   3.3960   1.4388 -0.1112988 2.071114 
1 1 1  -35   17    5 o   5.0963   1.0526   18.824   14.982   62.724   22.746 -14.8174   19.912   7.2838   1.6047   2.9087   1.3627 4.375078 2.105264 
1 1 1  -35   17    6 o   6.0974   1.2438   45.485   15.951   44.652   24.199   46.125   21.211   6.0083   1.8404   6.1864   1.6737 -0.1781569 2.487685 
1 1 1  -35   17    7 o   10.372   0.9121  116.216   18.733  141.428   28.371   96.730   24.942   11.385   1.2460   9.3595   1.3325 2.025389 1.824269 
1 1 1  -35   17    8 o   4.4914   1.1742   20.392   14.841   6.2646   22.785   30.802   19.558   3.8666   1.6549   5.1162   1.6661 -1.249601 2.348302 
1 1 1  -35   17    9 o   3.7114   1.1103   6.2419   14.019   9.6896   21.849   3.8295   18.276   3.9604   1.6538   3.4624   1.4820 0.4979165 2.220685 
1 1 1  -35   17   10 o   3.4409   1.0455   0.9843   13.687 -14.0990   21.122   11.903   17.971   3.0272   1.4135   3.8545   1.5409 -0.8273044 2.091026 
1 1 1  -35   17   11 o   3.6005   1.0890   4.8168   13.767   5.5989   21.378   4.2627   17.995   3.7438   1.6027   3.4571   1.4749 0.2866919 2.178041 
1 1 1  -35   17   12 o   4.4916   1.1805   21.706   13.464   13.325   27.373   24.381   15.464   4.3712   1.8398   4.6120   1.4796 -0.2408547 2.360986 
1 1 1  -35   17   13 o   3.7954   1.1311   5.3006   13.141   19.265   25.531   0.2676   15.328   4.5432   1.8295   3.0475   1.3307 1.495630 2.262208 
1 1 1  -35   17   14 o   5.4328   0.9806   39.114   14.130 -11.9551   26.497   59.408   16.704   3.4599   1.6045   7.4056   1.1278 -3.945700 1.961224 
1 1 1  -35   17   15 o   3.6700   1.1136   5.2134   13.124   11.922   25.466   2.7875   15.314   4.1845   1.7686   3.1555   1.3538 1.028966 2.227254 
1 1 1  -35   17   16 o   7.6717   1.1515   76.024   15.536   59.589   30.045   82.023   18.151   6.6176   2.0547   8.7257   1.0401 -2.108117 2.302927 
1 1 1  -35   17   17 o   2.9422   0.9799 -10.0370   12.401 -12.4940   26.144  -9.3237   14.086   3.3817   1.5768   2.5026   1.1637 0.8791184 1.959775 
1 1 1  -35   17   18 o   3.0626   0.9551  -1.5223   11.969 -34.4193   24.749   8.5221   13.675   2.7901   1.3610   3.3350   1.3403 -0.5448947 1.910181 
1 1 1  -35   17   19 o   8.0653   1.1160   75.980   15.564   84.681   30.598   72.943   18.077   7.9765   1.9373   8.1540   1.1084 -0.1775303 2.231971 
1 1 1  -35   17   20 o   6.8577   1.2043   56.179   14.825   69.926   29.649   51.595   17.119   7.0909   2.0026   6.6245   1.3382 0.4663091 2.408532 
1 1 1  -35   17   21 o   3.6966   1.0723   11.199   13.046 -13.8485   27.476   18.490   14.824   3.3631   1.5836   4.0300   1.4463 -0.6668608 2.144605 
1 1 1  -35   17   22 o   8.1243   0.8289   73.464   13.358   87.524   20.001   62.141   17.949   8.8503   1.1299   7.3984   1.2130 1.451957 1.657767 
1 1 1  -35   18    1 o   6.0134   1.1866   44.975   15.814   26.430   22.891   61.904   21.871   4.8187   1.7865   7.2080   1.5622 -2.389378 2.373237 
1 1 1  -35   18    2 o   4.2679   1.2058   15.991   15.254   21.088   24.365   12.706   19.561   4.5789   1.8058   3.9569   1.5985 0.6220558 2.411668 
1 1 1  -35   18    3 f   3.2132   1.0116  -2.2003   13.166  -5.7106   19.054   1.0073   18.214   3.1138   1.4126   3.3126   1.4484 -0.1988392 2.023150 
1 1 1  -35   18    4 o   7.0034   1.2848   61.318   17.761   61.160   29.421   61.409   22.278   6.8334   2.0152   7.1734   1.5942 -0.3399487 2.569503 
1 1 1  -35   18    5 o   4.6250   1.2174   23.260   15.817   6.7838   27.152   31.723   19.460   4.0991   1.7807   5.1509   1.6607 -1.051809 2.434873 
1 1 1  -35   18    6 o   5.8997   1.2341   42.508   15.476   47.242   23.601   38.937   20.500   6.1478   1.8026   5.6516   1.6859 0.4962363 2.468107 
1 1 1  -35   18    7 o   3.7974   1.0850   10.883   12.995   0.5720   21.703   16.645   16.226   3.5467   1.5649   4.0481   1.5035 -0.5014143 2.170054 
1 1 1  -35   18    8 o   6.7684   1.1087   52.117   14.252   65.388   24.049   44.933   17.694   7.3438   1.6745   6.1930   1.4535 1.150851 2.217392 
1 1 1  -35   18    9 o   3.7427   1.0404   3.7928   12.403   27.558   19.880 -11.3516   15.870   4.8556   1.6805   2.6297   1.2270 2.225998 2.080725 
1 1 1  -35   18   10 o   4.6386   1.0907   25.598   12.794   8.5198   22.182   34.110   15.661   3.8893   1.6476   5.3879   1.4297 -1.498624 2.181427 
1 1 1  -35   18   11 o   6.0676   1.1429   42.439   13.762   56.395   22.973   34.627   17.188   6.7580   1.7009   5.3772   1.5269 1.380756 2.285746 
1 1 1  -35   18   12 o   5.2423   1.2192   33.972   14.301   29.642   26.992   35.662   16.862   5.0273   1.9231   5.4572   1.4990 -0.4299278 2.438303 
1 1 1  -35   18   13 o   3.8881   1.0449 -18.5101   12.829   46.027   24.977 -41.6355   14.951   5.9500   1.8775   1.8262   0.9179 4.123806 2.089891 
1 1 1  -35   18   14 o   3.9439   1.1199   14.023   13.191   3.8330   25.092   17.914   15.506   3.8205   1.6843   4.0673   1.4765 -0.2468154 2.239830 
1 1 1  -35   18   15 o   4.0135   1.0431   16.690   12.543 -14.1994   25.224   26.836   14.457   3.2706   1.5328   4.7564   1.4151 -1.485770 2.086099 
1 1 1  -35   18   16 o   3.7341   1.1257   8.5643   13.351   6.0066   27.102   9.3838   15.341   3.9789   1.7525   3.4893   1.4135 0.4895859 2.251494 
1 1 1  -35   18   17 o   5.8604   1.2482   38.048   14.344   63.524   28.451   29.364   16.610   6.8145   1.9737   4.9063   1.5284 1.908221 2.496350 
1 1 1  -35   18   18 o   6.6827   1.2572   52.642   15.010   72.157   31.714   47.008   17.040   7.0928   2.0924   6.2726   1.3944 0.8201871 2.514459 
1 1 1  -35   18   19 o   7.0221   1.1428   70.953   15.168   41.864   30.197   80.768   17.541   5.4456   2.0454   8.5985   1.0200 -3.152892 2.285607 
1 1 1  -35   18   20 o   4.0927   1.1825   14.992   13.516   23.317   27.673   12.384   15.489   4.5582   1.8786   3.6272   1.4368 0.9310544 2.365047 
1 1 1  -35   19    1 o   4.2219   1.1275   18.624   12.941   22.962   19.678   15.317   17.179   4.4947   1.6584   3.9492   1.5281 0.5455148 2.255058 
1 1 1  -35   19    2 o   9.2498   1.0772  110.528   17.094   73.010   28.971  130.565   21.172   7.4425   1.9301   11.057   0.9574 -3.614677 2.154481 
1 1 1  -35   19    3 o   4.5322   1.1937   23.700   14.782   3.5834   30.386   29.937   16.919   4.0821   1.8233   4.9824   1.5410 -0.9002304 2.387317 
1 1 1  -35   19    4 o   3.2615   1.3808   4.7463   15.565   0.0000   0.0000   4.7463   15.565  ?   ?    3.2615   1.3808      ?      ? 
1 1 1  -35   19    5 o   2.3254   1.1193 -19.2784   15.356   0.0000   0.0000 -19.2784   15.356  ?   ?    2.3254   1.1193      ?      ? 
1 1 1  -35   19    6 o   3.5231   1.4449   8.6778   16.273   0.0000   0.0000   8.6778   16.273  ?   ?    3.5231   1.4449      ?      ? 
1 1 1  -35   19    7 o   5.8751   1.4503   41.112   16.939   0.0000   0.0000   41.112   16.939  ?   ?    5.8751   1.4503      ?      ? 
1 1 1  -35   19    8 o   7.8410   1.1045   66.155   15.545   97.676   29.339   53.852   18.330   8.9003   1.7104   6.7817   1.3979 2.118633 2.208941 
1 1 1  -35   19    9 o   4.7275   1.2184   25.565   13.985   26.614   26.867   25.176   16.379   4.8390   1.9001   4.6160   1.5257 0.2229872 2.436814 
1 1 1  -35   19   10 o   4.1818   1.1884   14.273   13.795   25.760   26.426   9.9709   16.173   4.7824   1.8823   3.5813   1.4511 1.201093 2.376755 
1 1 1  -35   19   11 o   6.0867   1.0672   48.939   14.013   24.442   23.569   62.335   17.429   4.6514   1.7926   7.5219   1.1585 -2.870532 2.134398 
1 1 1  -35   19   12 o   4.0938   1.1505   5.0329   13.389   38.903   26.287  -6.8309   15.558   5.4528   1.9292   2.7348   1.2542 2.718004 2.301009 
1 1 1  -35   19   13 f   3.9031   1.1426   11.663   13.352   14.536   25.504   10.578   15.672   4.2289   1.7777   3.5774   1.4359 0.6514862 2.285144 
1 1 1  -35   19   14 o   3.3123   1.0382 -10.6716   12.462   20.983   24.364 -21.8867   14.502   4.4658   1.7911   2.1587   1.0505 2.307116 2.076443 
1 1 1  -35   19   15 o   6.1645   1.2072   44.986   14.224   60.585   26.937   38.955   16.749   6.6763   1.9167   5.6527   1.4683 1.023560 2.414491 
1 1 1  -35   19   16 o   4.1947   1.1800   16.178   13.117   26.985   26.554   12.689   15.086   4.7435   1.8806   3.6459   1.4260 1.097695 2.360096 
1 1 1  -35   19   17 o   8.6966   1.1364   93.849   16.414   92.795   32.874   94.200   18.944   8.1138   2.0306   9.2794   1.0207 -1.165587 2.272748 
1 1 1  -35   19   18 o   4.0386   1.1213  -3.7548   12.845   48.892   27.209 -18.8537   14.571   5.8496   1.9673   2.2276   1.0767 3.622000 2.242638 
1 1 1  -35   20    1 o   9.9243   0.7446  107.398   14.758  100.261   20.678  114.808   21.069   9.5663   1.0808   10.282   1.0245 -0.7160759 1.489212 
1 1 1  -35   20    2 o   12.364   0.6659  164.036   16.423  151.850   23.291  176.085   23.159   11.871   0.9810   12.856   0.9007 -0.9850531 1.331787 
1 1 1  -35   20    3 o   5.5079   1.1329   37.158   13.245   45.486   20.031   30.688   17.655   6.0234   1.6252   4.9923   1.5789 1.031061 2.265874 
1 1 1  -35   20    4 o   4.1941   1.1787   16.618   13.622   21.830   25.758   14.594   16.050   4.5485   1.8355   3.8397   1.4794 0.7088330 2.357468 
1 1 1  -35   20    5 o   7.0370   1.1769   57.438   15.180   75.740   28.239   50.000   18.003   7.5968   1.8709   6.4771   1.4282 1.119736 2.353728 
1 1 1  -35   20    6 o   5.8872   1.4711   41.907   17.272   0.0000   0.0000   41.907   17.272  ?   ?    5.8872   1.4711      ?      ? 
1 1 1  -35   20    7 o   2.5931   1.2074  -9.7702   15.240   0.0000   0.0000  -9.7702   15.240  ?   ?    2.5931   1.2074      ?      ? 
1 1 1  -35   20    8 o   4.3544   1.5292   22.008   16.492   0.0000   0.0000   22.008   16.492  ?   ?    4.3544   1.5292      ?      ? 
1 1 1  -35   20    9 o   4.6323   1.5325   25.827   16.523   0.0000   0.0000   25.827   16.523  ?   ?    4.6323   1.5325      ?      ? 
1 1 1  -35   20   10 o   2.2092   1.0588 -15.6587   13.408   0.0000   0.0000 -15.6587   13.408  ?   ?    2.2092   1.0588      ?      ? 
1 1 1  -35   20   11 o   6.7000   1.3083   52.420   16.902   0.0000   0.0000   52.420   16.902  ?   ?    6.7000   1.3083      ?      ? 
1 1 1  -35   20   12 o   3.8814   1.4638   15.966   15.497   0.0000   0.0000   15.966   15.497  ?   ?    3.8814   1.4638      ?      ? 
1 1 1  -35   20   13 o   4.3212   1.1695   20.524   13.132   23.129   25.033   19.535   15.425   4.5225   1.8149   4.1199   1.4756 0.4025226 2.339061 
1 1 1  -35   20   14 o   3.3783   1.0518   0.5161   12.256   14.486   23.734  -4.5639   14.312   4.0796   1.7149   2.6771   1.2182 1.402492 2.103565 
1 1 1  -35   20   15 o   3.5896   1.0759   8.3382   12.094   11.672   23.569   7.1469   14.090   3.9467   1.6860   3.2325   1.3371 0.7141953 2.151829 
1 1 1  -35   21    1 o   2.5590   0.8477 -11.0756   10.959  -6.3439   15.510 -15.7936   15.488   2.7145   1.2476   2.4034   1.1481 0.3111386 1.695457 
1 1 1  -35   21    2 o   8.8218   0.8203   88.150   14.278   76.091   20.686   99.123   19.732   8.1442   1.2700   9.4994   1.0386 -1.355227 1.640563 
1 1 1  -35   21    3 o   5.1098   1.1635   33.326   13.405   35.997   20.534   31.341   17.697   5.2435   1.7071   4.9762   1.5815 0.2672539 2.327080 
1 1 1  -35   21    4 o   2.8526   0.9390 -10.3937   13.228 -35.3198   24.490  -0.1248   15.719   2.7170   1.3314   2.9883   1.3244 -0.2712431 1.877964 
1 1 1  -35   21    5 o   7.5782   1.1399   68.336   15.506   83.289   28.945   62.317   18.364   7.8694   1.8672   7.2870   1.3081 0.5823498 2.279803 
1 1 1  -35   21    6 o   6.3093   1.1806   43.063   14.617   82.154   27.264   27.293   17.316   7.9329   1.7641   4.6858   1.5694 3.247068 2.361147 
1 1 1  -35   21    7 f   6.6302   1.1469   61.466   15.174   39.837   28.694   69.862   17.878   5.3451   1.9965   7.9154   1.1293 -2.570243 2.293789 
1 1 1  -35   21    8 o   2.2972   0.8091 -29.6204   11.928 -36.4398   23.835 -27.3420   13.777   2.6493   1.3013   1.9451   0.9618 0.7042181 1.618158 
1 1 1  -35   21    9 o   8.6838   0.9782   79.859   15.703  114.182   29.918   66.807   18.448   9.6835   1.5448   7.6841   1.2004 1.999414 1.956357 
1 1 1  -35   21   10 o   4.4427   1.2091   19.417   13.698   36.704   26.666   13.220   15.965   5.1859   1.9271   3.6996   1.4608 1.486277 2.418218 
1 1 1  -35   21   11 o   4.2718   1.4914   21.786   15.674   0.0000   0.0000   21.786   15.674  ?   ?    4.2718   1.4914      ?      ? 
1 1 1  -34    0    1 o   2.5356   1.1925 -10.1478   15.775   7.1102   25.202 -21.2652   20.227   3.1345   1.9593   1.9367   1.3601 -0.000000 0.000000 
1 1 1  -34    0    2 o   12.725   0.9502  170.653   23.317  164.796   34.686  175.482   31.496   12.473   1.4403   12.976   1.2396 -0.000000 0.000000 
1 1 1  -34    0    3 o   26.996   0.7935  745.191   42.454  692.123   61.681  792.960   58.521   26.045   1.1898   27.947   1.0504 -0.000000 0.000000 
1 1 1  -34    0    4 o   2.6968   1.7769  -3.6664   24.515  -3.6664   24.515   0.0000   0.0000   2.6968   1.7769   2.6968   1.7769 -0.000000 0.000000 
1 1 1  -34    0    5 o   3.3639   2.0394   11.945   25.411   11.945   25.411   0.0000   0.0000   3.3639   2.0394   3.3639   2.0394 -0.000000 0.000000 
1 1 1  -34    0    6 o   12.859   1.2766  172.729   32.087  172.729   32.087   0.0000   0.0000   12.859   1.2766   12.859   1.2766 -0.000000 0.000000 
1 1 1  -34    0    7 o   10.567   1.5440  120.919   30.594  120.919   30.594   0.0000   0.0000   10.567   1.5440   10.567   1.5440 -0.000000 0.000000 
1 1 1  -34    0    8 o   2.8433   1.8338   1.0300   24.196   1.0300   24.196   0.0000   0.0000   2.8433   1.8338   2.8433   1.8338 -0.000000 0.000000 
1 1 1  -34    0    9 o   2.4330   1.6457 -10.3564   23.576 -10.3564   23.576   0.0000   0.0000   2.4330   1.6457   2.4330   1.6457 -0.000000 0.000000 
1 1 1  -34    0   10 o   8.2549   1.9913   81.078   28.504   81.078   28.504   0.0000   0.0000   8.2549   1.9913   8.2549   1.9913 -0.000000 0.000000 
1 1 1  -34    0   11 o   6.0445   1.4514   51.568   16.632   36.955   26.467   61.104   21.380   4.8851   2.3460   7.2038   1.7095 -0.000000 0.000000 
1 1 1  -34    0   12 o   11.325   0.9479  136.666   20.119  132.167   31.596  139.735   26.094   11.079   1.5041   11.570   1.1539 -0.000000 0.000000 
1 1 1  -34    0   13 o   10.353   1.0104  116.443   19.113  109.921   29.922  120.938   24.842   9.9858   1.6282   10.720   1.1969 -0.000000 0.000000 
1 1 1  -34    0   14 o   26.471   0.7557  715.914   39.689  681.393   57.948  746.419   54.472   25.839   1.1262   27.103   1.0081 -0.000000 0.000000 
1 1 1  -34    0   15 o   2.6611   1.2406 -24.1688   15.478   20.681   28.358 -43.1989   18.472   3.8741   2.2446   1.4481   1.0572 -0.000000 0.000000 
1 1 1  -34    0   16 o   4.5245   1.5025   21.286   16.640   56.970   29.473   4.5886   20.161   6.2935   2.4535   2.7554   1.7350 -0.000000 0.000000 
1 1 1  -34    0   17 o   4.1542   1.4749   27.074   16.349   11.857   28.624   34.441   19.917   3.4649   2.1306   4.8434   2.0400 -0.000000 0.000000 
1 1 1  -34    0   18 o   3.8361   1.4622   13.638   15.985   41.412   28.142   0.4090   19.423   5.1449   2.4249   2.5273   1.6348 -0.000000 0.000000 
1 1 1  -34    0   19 f   2.5282   1.1932  -5.0968   14.845   0.0003   26.931  -7.3213   17.792   2.9276   1.9054   2.1288   1.4368 -0.000000 0.000000 
1 1 1  -34    0   20 o   3.3507   1.3945   12.989   14.438   21.322   27.169   9.7095   17.043   3.8477   2.2111   2.8537   1.6998 -0.000000 0.000000 
1 1 1  -34    0   21 o   2.6354   1.2225  -1.9430   14.632   5.4962   26.410  -5.2377   17.576   3.0901   1.9624   2.1808   1.4585 -0.000000 0.000000 
1 1 1  -34    0   22 o   5.1764   1.4277   41.850   16.045   22.498   28.183   51.130   19.516   3.9210   2.2526   6.4317   1.7549 -0.000000 0.000000 
1 1 1  -34    0   23 o   2.1442   1.0360 -10.5427   13.800 -30.7114   25.729  -2.3972   16.351   2.0899   1.4807   2.1985   1.4494 -0.000000 0.000000 
1 1 1  -34    0   24 o   5.7007   1.5088   45.734   15.914   48.599   24.436   43.624   20.970   5.8091   2.2263   5.5922   2.0369 -0.000000 0.000000 
1 1 1  -34    0   25 o   12.630   0.7949  165.131   19.550  181.727   30.094  153.014   25.715   13.164   1.1640   12.096   1.0829 -0.000000 0.000000 
1 1 1  -34    0   26 o   18.101   0.7217  338.995   25.693  328.425   38.675  347.345   34.375   17.804   1.0956   18.399   0.9398 -0.000000 0.000000 
1 1 1  -34    0   27 o   7.9126   1.1289   70.928   15.604   88.788   24.258   58.322   20.380   8.8893   1.4904   6.9360   1.6961 -0.000000 0.000000 
1 1 1  -34    0   28 o   6.3635   1.2839   57.727   15.078   34.527   23.546   73.852   19.630   4.5800   2.2113   8.1470   1.3052 -0.000000 0.000000 
1 1 1  -34    0   29 o   8.2135   1.0728   75.687   15.503   97.216   24.025   60.325   20.294   9.3618   1.3687   7.0652   1.6523 -0.000000 0.000000 
1 1 1  -34    0   30 o   2.7236   1.1366  -2.2684   12.635   24.025   18.890 -23.5517   16.996   3.8209   1.9543   1.6263   1.1613 -0.000000 0.000000 
1 1 1  -34    0   31 o   9.7481   0.8908  102.828   16.441  115.216   25.227   93.681   21.676   10.256   1.2845   9.2405   1.2347 -0.000000 0.000000 
1 1 1  -34    0   32 o   3.9344   1.2128   17.564   13.414   46.147   20.006  -5.7831   18.081   5.7292   1.9479   2.1396   1.4454 -0.000000 0.000000 
1 1 1  -34    0   33 o   4.3131   1.2741   29.810   13.287   12.443   20.382   42.647   17.523   3.0165   1.8276   5.6098   1.7758 -0.000000 0.000000 
1 1 1  -34    0   34 o   6.1888   1.5622   50.922   16.214   75.396   31.214   41.879   18.974   7.0328   2.4536   5.3449   1.9342 -0.000000 0.000000 
1 1 1  -34    1    1 o   6.1512   1.0494   40.927   12.793   46.687   18.516   35.667   17.695   6.5708   1.4480   5.7316   1.5191 0.8391685 2.098716 
1 1 1  -34    1    2 o   7.4943   0.9269   59.320   13.483   67.940   19.075   50.713   19.061   8.1281   1.1734   6.8605   1.4353 1.267664 1.853887 
1 1 1  -34    1    3 o   4.6261   1.1639   9.1413   14.052   41.445   25.386  -5.1306   16.873   6.1754   1.8838   3.0767   1.3675 3.098691 2.327834 
1 1 1  -34    1    4 o   9.0919   0.9421   81.532   16.196   98.265   28.923   73.887   19.549   9.6999   1.4909   8.4840   1.1521 1.215823 1.884166 
1 1 1  -34    1    5 o   9.3039   0.9135   84.097   16.088  106.365   28.871   74.069   19.375   10.111   1.4278   8.4973   1.1400 1.613304 1.827093 
1 1 1  -34    1    6 o   9.9464   0.8716   93.951   16.400  127.791   29.681   79.080   19.676   11.109   1.3359   8.7838   1.1200 2.325246 1.743293 
1 1 1  -34    1    7 o   5.5148   1.2237   32.030   14.334   30.544   26.084   32.672   17.156   5.5278   1.9242   5.5017   1.5123 0.2615547E-01 2.447399 
1 1 1  -34    1    8 f   2.9673   0.9553  -8.6966   12.101 -21.1818   21.607  -2.9912   14.606   2.9973   1.4091   2.9373   1.2903 0.6003428E-01 1.910637 
1 1 1  -34    1    9 o   7.2501   1.1144   57.038   14.627   53.992   27.420   58.249   17.293   6.9701   1.9102   7.5300   1.1482 -0.5598545 2.228778 
1 1 1  -34    1   10 o   6.8302   1.1608   48.901   14.701   57.265   26.804   45.302   17.581   7.1773   1.8541   6.4832   1.3971 0.6940489 2.321547 
1 1 1  -34    1   11 o   5.0510   1.0469   27.978   13.619  -6.7721   23.795   44.907   16.608   3.6326   1.6187   6.4694   1.3280 -2.836821 2.093759 
1 1 1  -34    1   12 o   13.681   0.7219  190.959   18.370  193.137   32.663  189.951   22.217   13.680   1.1938   13.681   0.8119 -0.1345634E-02 1.443765 
1 1 1  -34    1   13 o   4.0908   1.0294   15.512   10.621   13.766   14.963   17.285   15.078   3.9575   1.4483   4.2240   1.4634 -0.2665334 2.058899 
1 1 1  -34    1   14 o   4.3128   0.9669   16.969   10.531   31.532   14.894   2.4094   14.892   5.3939   1.3762   3.2317   1.3585 2.162188 1.933713 
1 1 1  -34    1   15 o   10.608   0.6653  115.586   14.028  127.100   19.560  103.392   20.130   11.170   0.8756   10.046   1.0019 1.124024 1.330604 
1 1 1  -34    1   16 o   5.2454   0.9859   29.786   11.711   46.956   16.085   10.417   17.084   6.6228   1.2604   3.8681   1.5163 2.754687 1.971744 
1 1 1  -34    1   17 o   7.0253   0.8760   51.929   12.021   46.813   16.619   57.542   17.409   6.5950   1.3062   7.4556   1.1675 -0.8606777 1.751936 
1 1 1  -34    1   18 o   3.9631   0.9729   12.869   10.365   24.967   14.613   0.6211   14.703   4.8168   1.4201   3.1094   1.3301 1.707373 1.945731 
1 1 1  -34    1   19 o   10.808   0.6437  120.270   13.790  102.573   19.554  137.781   19.451   9.9925   0.9784   11.623   0.8368 -1.630149 1.287441 
1 1 1  -34    1   20 o   6.6519   0.9156   47.908   11.739   50.792   16.596   45.020   16.607   6.8712   1.2538   6.4325   1.3346 0.4387360 1.831220 
1 1 1  -34    1   21 o   16.736   0.5327  285.201   17.827  278.927   25.281  291.407   25.143   16.549   0.7638   16.923   0.7428 -0.3745060 1.065491 
1 1 1  -34    1   22 o   12.723   0.5693  164.980   14.440  147.581   19.982  183.997   20.891   12.013   0.8317   13.432   0.7776 -1.419186 1.138574 
1 1 1  -34    1   23 o   11.172   0.6168  128.587   13.667  109.514   19.246  147.988   19.411   10.312   0.9332   12.031   0.8067 -1.719493 1.233530 
1 1 1  -34    1   24 o   14.445   0.5298  213.023   15.297  217.546   21.454  208.346   21.817   14.607   0.7344   14.283   0.7637 0.3234215 1.059533 
1 1 1  -34    1   25 o   5.1887   0.9095   29.344   9.8307   16.977   13.563   43.033   14.270   4.0723   1.3888   6.3051   1.1748 -2.232814 1.819093 
1 1 1  -34    1   26 o   7.4869   0.7209   58.544   10.786   60.854   15.201   56.201   15.307   7.6434   0.9944   7.3304   1.0441 0.3129902 1.441859 
1 1 1  -34    1   27 o   8.3003   0.6876   72.737   11.224   58.775   16.004   86.251   15.745   7.4699   1.0712   9.1308   0.8622 -1.660845 1.375128 
1 1 1  -34    1   28 o   9.5912   0.6139   95.773   11.766   93.647   16.871   97.787   16.416   9.4780   0.8900   9.7044   0.8458 -0.2264042 1.227816 
1 1 1  -34    1   29 o   2.5349   0.8133  -5.5902   8.9660  -3.2797   12.660  -7.9150   12.700   2.6344   1.1768   2.4354   1.1228 0.1989789 1.626518 
1 1 1  -34    1   30 o   10.475   0.5793  114.681   12.028  131.914   17.041   97.572   16.980   11.294   0.7544   9.6566   0.8792 1.637687 1.158502 
1 1 1  -34    1   31 o   5.0739   0.9128   29.925   9.5677   38.615   13.299   20.601   13.775   5.8728   1.1733   4.2750   1.3985 1.597867 1.825527 
1 1 1  -34    1   32 o   2.2270   0.7399 -10.4739   8.4387 -13.3282   12.156  -7.8190   11.724   2.1514   1.0247   2.3027   1.0677 -0.1513381 1.479872 
1 1 1  -34    1   33 o   7.9902   0.7169   68.962   11.421   69.508   16.828   68.495   15.552   7.9965   1.0522   7.9839   0.9739 0.1258230E-01 1.433781 
1 1 1  -34    1   34 o   6.5700   0.9078   50.593   11.616   61.016   16.344   39.953   16.513   7.4246   1.1007   5.7154   1.4441 1.709199 1.815694 
1 1 1  -34    2    1 o   6.1435   1.0471   41.385   13.059   55.039   18.348   27.370   18.590   7.1825   1.3261   5.1044   1.6207 2.078143 2.094116 
1 1 1  -34    2    2 o   7.7017   1.1272   60.332   15.902   77.847   28.527   52.435   19.155   8.4223   1.7507   6.9810   1.4202 1.441314 2.254313 
1 1 1  -34    2    3 o   5.9177   1.2359   34.125   14.841   51.384   26.764   26.461   17.834   6.8103   1.8954   5.0252   1.5866 1.785091 2.471819 
1 1 1  -34    2    4 f   8.5087   1.0871   80.473   16.272   68.894   29.464   85.554   19.519   7.8729   1.8942   9.1444   1.0673 -1.271445 2.174199 
1 1 1  -34    2    5 o   11.855   0.8517  151.430   18.226  127.603   32.369  162.491   22.054   11.060   1.4634   12.651   0.8717 -1.590903 1.703327 
1 1 1  -34    2    6 o   18.943   0.7038  372.917   24.548  347.546   43.512  384.761   29.731   18.384   1.1834   19.501   0.7623 -1.116867 1.407659 
1 1 1  -34    2    7 o   5.5831   1.2010   31.863   14.013   39.437   24.160   28.023   17.202   6.0327   1.8372   5.1335   1.5474 0.8992281 2.402018 
1 1 1  -34    2    8 o   5.3542   1.2270   28.603   14.119   34.204   25.652   26.169   16.911   5.7257   1.9102   4.9826   1.5406 0.7431436 2.454046 
1 1 1  -34    2    9 o   15.106   0.7078  223.530   20.029  260.197   36.261  207.432   24.027   15.915   1.1392   14.297   0.8403 1.618217 1.415580 
1 1 1  -34    2   10 o   4.4592   1.0155   17.061   13.619 -30.2410   25.029   36.959   16.233   3.0737   1.4658   5.8448   1.4058 -2.771105 2.031004 
1 1 1  -34    2   11 o   8.8213   0.9858   82.007   15.203   82.898   28.463   81.652   17.983   8.7059   1.6956   8.9366   1.0061 -0.2306986 1.971677 
1 1 1  -34    2   12 o   4.6961   1.1680   19.163   13.081   29.905   22.669   13.801   16.016   5.3668   1.7957   4.0254   1.4940 1.341388 2.335930 
1 1 1  -34    2   13 o   5.1993   1.2014   26.976   13.333   31.699   25.139   25.127   15.728   5.5360   1.8908   4.8627   1.4827 0.6732974 2.402801 
1 1 1  -34    2   14 o   12.534   0.6120  161.939   15.079  129.448   21.489  193.452   21.163   11.255   0.9546   13.812   0.7661 -2.556659 1.224052 
1 1 1  -34    2   15 o   11.879   0.6220  144.782   14.669  131.029   21.333  157.119   20.204   11.324   0.9420   12.434   0.8124 -1.110317 1.243922 
1 1 1  -34    2   16 o   4.3698   1.0003   16.097   11.450  -0.7688   15.987   33.862   16.407   3.1699   1.3717   5.5697   1.4564 -2.399879 2.000667 
1 1 1  -34    2   17 o   6.4023   0.9786   44.574   12.184   38.618   17.152   50.641   17.312   5.9408   1.4551   6.8639   1.3088 -0.9230890 1.957126 
1 1 1  -34    2   18 o   5.1507   0.9120   27.337   11.239   4.0714   16.214   48.856   15.594   3.4305   1.4279   6.8708   1.1348 -3.440284 1.823931 
1 1 1  -34    2   19 o   4.6671   1.0551   23.020   11.154   25.042   15.593   20.902   15.962   4.8261   1.4772   4.5081   1.5068 0.3180733 2.110122 
1 1 1  -34    2   20 o   13.071   0.5820  174.400   15.212  170.833   21.488  177.985   21.539   12.934   0.8307   13.207   0.8154 -0.2729292 1.164020 
1 1 1  -34    2   21 o   7.4738   0.8646   61.077   12.049   38.532   16.945   84.131   17.136   5.9036   1.4465   9.0441   0.9473 -3.140512 1.729136 
1 1 1  -34    2   22 o   4.2892   1.0033   18.710   10.463   25.873   14.229   10.276   15.439   4.8651   1.3920   3.7132   1.4453 1.151858 2.006653 
1 1 1  -34    2   23 o   5.1410   0.9633   28.764   10.690   15.516   15.015   42.382   15.224   4.0403   1.4550   6.2417   1.2629 -2.201394 1.926599 
1 1 1  -34    2   24 o   8.5848   0.6923   77.421   11.690   86.067   15.826   67.038   17.343   9.1524   0.8646   8.0172   1.0816 1.135233 1.384679 
1 1 1  -34    2   25 o   10.283   0.5977  108.767   12.274  101.169   17.262  116.535   17.454   9.9114   0.8708   10.655   0.8191 -0.7439232 1.195479 
1 1 1  -34    2   26 o   5.0738   0.9583   28.718   9.9091   28.429   13.946   29.013   14.082   5.0489   1.3535   5.0986   1.3571 -0.4972601E-01 1.916629 
1 1 1  -34    2   27 o   7.8135   0.6825   63.791   10.621   71.058   15.156   56.780   14.888   8.2673   0.9166   7.3597   1.0115 0.9076295 1.365022 
1 1 1  -34    2   28 o   8.2728   0.6509   71.515   10.744   65.182   14.959   78.262   15.441   7.8835   0.9487   8.6620   0.8913 -0.7785521 1.301735 
1 1 1  -34    2   29 o   5.4398   0.8996   33.704   9.7205   41.225   13.668   26.008   13.827   6.1069   1.1615   4.7728   1.3741 1.334105 1.799261 
1 1 1  -34    2   30 o   7.0992   0.7208   53.562   10.225   50.759   14.380   56.428   14.542   6.9020   1.0418   7.2964   0.9965 -0.3943210 1.441621 
1 1 1  -34    2   31 o   7.0684   0.7868   56.471   10.254   77.730   14.494   35.171   14.508   8.6174   0.8410   5.5195   1.3300 3.097935 1.573531 
1 1 1  -34    2   32 o   9.4875   0.6209   95.776   11.659  109.745   16.390   81.465   16.590   10.236   0.8006   8.7391   0.9492 1.496814 1.241727 
1 1 1  -34    2   33 o   2.4954   0.8104  -6.4982   9.1859  -5.4061   13.642  -7.4040   12.425   2.6003   1.1856   2.3905   1.1051 0.2098258 1.620803 
1 1 1  -34    2   34 o   4.7951   0.9905   28.330   10.436   20.310   15.548   34.905   14.078   4.1759   1.4830   5.4143   1.3135 -1.238401 1.981026 
1 1 1  -34    3    1 f   10.049   0.9229  103.033   17.323  109.599   30.892  100.022   20.922   10.216   1.5119   9.8806   1.0587 0.3358469 1.845705 
1 1 1  -34    3    2 o   14.277   0.7394  199.609   19.831  235.042   35.775  183.891   23.827   15.106   1.1841   13.448   0.8859 1.657891 1.478821 
1 1 1  -34    3    3 o   7.0528   1.1624   49.944   15.330   70.472   27.360   40.550   18.508   8.0006   1.7579   6.1051   1.5213 1.895519 2.324751 
1 1 1  -34    3    4 o   20.823   0.6850  450.311   26.490  418.764   46.205  465.757   32.331   20.190   1.1442   21.455   0.7535 -1.264587 1.370035 
1 1 1  -34    3    5 o   5.7388   1.2308   34.353   14.556   38.426   26.120   32.519   17.530   5.9911   1.9231   5.4865   1.5365 0.5045452 2.461534 
1 1 1  -34    3    6 o   13.570   0.7851  193.882   19.433  175.892   34.711  202.095   23.453   13.025   1.3325   14.115   0.8308 -1.090454 1.570234 
1 1 1  -34    3    7 o   9.7932   1.0134  114.179   16.578   71.355   28.664  135.706   20.322   8.0299   1.8261   11.557   0.8793 -3.526554 2.026728 
1 1 1  -34    3    8 o   9.1957   0.8865   83.188   15.591  101.884   27.210   74.049   19.023   9.8981   1.3745   8.4934   1.1199 1.404767 1.772962 
1 1 1  -34    3    9 o   11.228   0.8418  130.332   17.278  128.832   31.469  130.979   20.673   11.113   1.4158   11.344   0.9112 -0.2304544 1.683688 
1 1 1  -34    3   10 o   4.7530   1.1672   19.422   12.624   31.332   23.491   14.586   14.969   5.4843   1.8279   4.0218   1.4521 1.462502 2.334473 
1 1 1  -34    3   11 o   2.7199   0.9104 -18.9072   12.070 -13.5691   21.090 -21.5068   14.718   3.1673   1.4554   2.2724   1.0943 0.8948746 1.820865 
1 1 1  -34    3   12 o   14.332   0.7107  202.079   18.979  232.736   34.642  188.931   22.686   15.027   1.1527   13.637   0.8318 1.389999 1.421476 
1 1 1  -34    3   13 o   4.6017   1.0228   22.507   12.647 -14.7993   24.544   35.994   14.758   3.4269   1.5729   5.7764   1.3078 -2.349480 2.045619 
1 1 1  -34    3   14 o   9.3198   1.0999  107.569   16.361   66.701   31.364  122.848   19.177   7.6569   2.0192   10.983   0.8731 -3.325657 2.199845 
1 1 1  -34    3   15 f   7.3386   0.9005   60.783   12.244   29.708   17.457   90.870   17.177   5.2413   1.5540   9.4358   0.9102 -4.194581 1.800936 
1 1 1  -34    3   16 o   11.325   0.6339  131.007   14.344  125.928   20.440  135.936   20.133   11.102   0.9205   11.548   0.8717 -0.4453592 1.267794 
1 1 1  -34    3   17 o   10.975   0.6547  123.397   14.340  131.089   20.144  115.493   20.419   11.332   0.8888   10.618   0.9615 0.7138729 1.309373 
1 1 1  -34    3   18 o   3.9083   0.9799   11.314   10.843  -3.7278   15.728   24.938   14.969   3.0011   1.3278   4.8154   1.4416 -1.814217 1.959892 
1 1 1  -34    3   19 o   7.1256   0.8672   53.700   12.101   51.285   16.956   56.207   17.277   6.9022   1.2753   7.3489   1.1755 -0.4467468 1.734372 
1 1 1  -34    3   20 o   3.6263   0.9966   9.6874   10.358   9.5267   15.097   9.8303   14.237   3.6474   1.4266   3.6051   1.3922 0.4226899E-01 1.993296 
1 1 1  -34    3   21 o   7.0040   0.8630   52.026   11.852   50.649   16.509   53.492   17.026   6.8548   1.2502   7.1533   1.1901 -0.2984776 1.726088 
1 1 1  -34    3   22 o   15.891   0.5381  257.935   17.019  227.584   23.943  288.929   24.195   14.927   0.8020   16.854   0.7178 -1.927041 1.076281 
1 1 1  -34    3   23 o   3.9873   0.9998   14.894   10.044   10.931   13.573   19.692   14.933   3.6219   1.3689   4.3527   1.4574 -0.7308011 1.999532 
1 1 1  -34    3   24 o   2.5675   0.8199  -5.5077   8.9364  -5.3762   12.209  -5.6594   13.115   2.5215   1.1385   2.6136   1.1801 -0.9207320E-01 1.639754 
1 1 1  -34    3   25 o   6.1342   0.8558   40.883   10.253   48.719   14.426   32.886   14.574   6.8292   1.0562   5.4392   1.3468 1.389986 1.711563 
1 1 1  -34    3   26 o   15.216   0.5108  236.731   15.542  235.975   21.828  237.508   22.135   15.193   0.7183   15.239   0.7263 -0.4558372E-01 1.021522 
1 1 1  -34    3   27 o   7.4181   0.7177   57.771   10.648   57.723   15.031   57.820   15.085   7.4155   1.0135   7.4207   1.0164 -0.5231857E-02 1.435359 
1 1 1  -34    3   28 o   9.5509   0.6072   94.872   11.580   87.725   16.168  102.399   16.592   9.1718   0.8814   9.9300   0.8354 -0.7582188 1.214431 
1 1 1  -34    3   29 o   6.1616   0.8383   42.095   9.9525   40.903   13.874   43.358   14.285   6.0697   1.1854   6.2535   1.1855 -0.1837921 1.676513 
1 1 1  -34    3   30 o   3.1110   0.8549   3.3044   8.7483   16.394   12.319 -10.0139   12.426   3.9058   1.3237   2.3162   1.0824 1.589620 1.709861 
1 1 1  -34    3   31 o   5.6842   0.8694   36.675   9.6248   30.351   13.412   43.389   13.820   5.1289   1.3045   6.2395   1.1498 -1.110545 1.738896 
1 1 1  -34    3   32 o   4.6954   0.9863   26.397   10.102   20.849   15.540   30.458   13.294   4.2785   1.4855   5.1123   1.2979 -0.8337913 1.972605 
1 1 1  -34    3   33 o   5.2072   0.8287   27.590   10.286   60.054   15.635   2.8175   13.658   7.4260   1.0527   2.9884   1.2802 4.437666 1.657432 
1 1 1  -34    3   34 o   7.9797   0.7842   67.513   12.105   84.086   20.530   58.681   14.988   8.6367   1.1886   7.3227   1.0234 1.314008 1.568430 
1 1 1  -34    4    1 o   5.1443   1.0758   8.0395   14.140   63.881   25.975 -15.4785   16.857   7.6002   1.7456   2.6885   1.2577 4.911736 2.151525 
1 1 1  -34    4    2 o   7.8268   1.1246   68.617   15.983   58.221   28.534   73.370   19.294   7.2087   1.9375   8.4448   1.1424 -1.236132 2.249181 
1 1 1  -34    4    3 o   4.6519   1.2190   16.943   14.270   27.318   25.369   12.142   17.258   5.3030   1.8931   4.0008   1.5360 1.302192 2.437901 
1 1 1  -34    4    4 f   4.2712   1.1878   11.456   13.964   18.249   25.032   8.3860   16.826   4.7984   1.8479   3.7440   1.4929 1.054477 2.375661 
1 1 1  -34    4    5 o   9.1120   1.0350   92.298   16.633   76.934   29.132   99.730   20.261   8.3481   1.7980   9.8759   1.0258 -1.527773 2.069993 
1 1 1  -34    4    6 o   9.5927   0.8984   91.078   16.233  107.649   29.127   83.613   19.550   10.154   1.4342   9.0314   1.0823 1.122731 1.796800 
1 1 1  -34    4    7 f   2.8244   0.9449 -25.4003   12.593  -4.6699   22.861 -34.4311   15.089   3.6331   1.6044   2.0157   0.9985 1.617408 1.889713 
1 1 1  -34    4    8 o   4.3707   1.1698   10.267   13.108   29.718   25.026   2.9141   15.387   5.4300   1.8851   3.3114   1.3857 2.118649 2.339655 
1 1 1  -34    4    9 o   11.921   0.7485  136.183   17.059  179.309   30.008  115.590   20.736   13.203   1.1364   10.640   0.9744 2.563082 1.496984 
1 1 1  -34    4   10 o   10.886   0.9008  133.300   16.852  100.422   31.129  146.930   20.042   9.7443   1.5973   12.028   0.8332 -2.283213 1.801519 
1 1 1  -34    4   11 o   7.3589   1.1061   56.435   14.748   66.366   27.028   52.224   17.599   7.7292   1.7846   6.9886   1.3072 0.7405720 2.212102 
1 1 1  -34    4   12 o   2.9924   0.9669  -9.6051   12.599 -26.7464   23.148  -2.3906   15.018   2.9841   1.4194   3.0006   1.3135 -0.1649642E-01 1.933845 
1 1 1  -34    4   13 o   7.1209   1.1281   59.914   14.781   41.274   27.697   67.337   17.478   6.1487   1.9810   8.0930   1.0798 -1.944345 2.256191 
1 1 1  -34    4   14 o   5.6417   1.2688   33.022   14.396   34.308   30.397   32.651   16.346   5.8088   2.0724   5.4746   1.4643 0.3342113 2.537563 
1 1 1  -34    4   15 o   7.3464   1.1565   65.448   14.285   44.477   31.090   71.061   16.083   6.3605   2.1021   8.3323   0.9651 -1.971860 2.313032 
1 1 1  -34    4   16 o   14.272   0.5696  207.041   16.246  195.700   22.743  218.859   23.215   13.869   0.8199   14.676   0.7909 -0.8064013 1.139229 
1 1 1  -34    4   17 o   19.864   0.5276  400.610   20.942  420.728   29.705  380.728   29.528   20.367   0.7292   19.362   0.7625 1.005068 1.055114 
1 1 1  -34    4   18 o   13.996   0.5810  200.507   16.163  224.969   22.798  175.783   22.919   14.876   0.7663   13.117   0.8736 1.758510 1.162060 
1 1 1  -34    4   19 o   10.470   0.6556  112.553   13.691  102.532   19.233  122.850   19.495   9.9871   0.9629   10.954   0.8899 -0.9666052 1.311121 
1 1 1  -34    4   20 o   15.132   0.5513  233.383   16.683  235.963   23.558  230.787   23.629   15.218   0.7740   15.046   0.7852 0.1718855 1.102554 
1 1 1  -34    4   21 o   3.3949   0.9786   5.8867   10.457   5.9506   14.325   5.8138   15.300   3.3579   1.3639   3.4320   1.4036 -0.7408190E-01 1.957112 
1 1 1  -34    4   22 f   11.532   0.6025  136.289   13.875  127.051   19.511  145.740   19.734   11.128   0.8767   11.935   0.8267 -0.8071308 1.204988 
1 1 1  -34    4   23 o   7.4229   0.7650   57.392   11.317   57.235   15.372   57.577   16.724   7.4245   1.0352   7.4214   1.1267 0.3122807E-02 1.530083 
1 1 1  -34    4   24 o   11.126   0.5843  126.662   12.967  122.568   17.594  131.529   19.184   10.937   0.8043   11.315   0.8477 -0.3777094 1.168565 
1 1 1  -34    4   25 o   17.331   0.5113  307.066   17.696  313.351   24.538  300.255   25.544   17.527   0.7000   17.134   0.7454 0.3926811 1.022560 
1 1 1  -34    4   26 o   14.756   0.5225  224.044   15.339  244.763   21.414  202.214   21.981   15.481   0.6916   14.030   0.7833 1.451018 1.044972 
1 1 1  -34    4   27 o   12.679   0.5305  165.166   13.445  157.622   18.720  173.204   19.323   12.378   0.7562   12.981   0.7443 -0.6030340 1.061026 
1 1 1  -34    4   28 o   5.2820   0.8659   31.608   9.6769   46.499   13.508   15.911   13.869   6.6284   1.0190   3.9355   1.4003 2.692894 1.731820 
1 1 1  -34    4   29 o   7.1494   0.7205   54.110   10.278   52.768   13.999   55.679   15.140   7.0646   0.9908   7.2342   1.0464 -0.1696305 1.441057 
1 1 1  -34    4   30 o   4.0406   1.0113   17.401   10.238   14.149   16.127   19.597   13.251   3.8854   1.4864   4.1958   1.3717 -0.3104763 2.022614 
1 1 1  -34    4   31 o   4.2317   0.9248   19.598   9.9931   2.8453   15.134   32.548   13.306   3.1407   1.3466   5.3228   1.2680 -2.182067 1.849637 
1 1 1  -34    4   32 o   3.5866   0.9826   10.935   11.355 -43.5085   29.689   20.264   12.290   2.9756   1.4597   4.1976   1.3159 -1.222091 1.965239 
1 1 1  -34    4   33 o   5.0028   1.2182   28.525   12.241   35.546   30.592   27.186   13.357   5.2202   2.0338   4.7855   1.3416 0.4347672 2.436412 
1 1 1  -34    4   34 o   4.7436   1.2339   22.616   12.036   42.721   30.566   18.927   13.093   5.4560   2.0562   4.0313   1.3646 1.424647 2.467806 
1 1 1  -34    5    1 o   9.9427   1.0273  112.446   17.576   86.454   30.960  124.807   21.350   8.8326   1.8133   11.053   0.9658 -2.220170 2.054502 
1 1 1  -34    5    2 o   6.3620   1.2134   45.593   15.275   38.919   27.313   48.630   18.426   6.0176   1.9693   6.7065   1.4180 -0.6889138 2.426740 
1 1 1  -34    5    3 o   7.6780   1.1028   64.744   15.304   59.332   27.781   67.102   18.337   7.2809   1.8909   8.0752   1.1354 -0.7943211 2.205595 
1 1 1  -34    5    4 o   8.1328   1.0457   68.400   15.355   76.163   28.090   65.091   18.337   8.3149   1.7448   7.9507   1.1532 0.3642473 2.091402 
1 1 1  -34    5    5 f   5.3021   1.2285   25.413   14.280   42.698   25.877   17.845   17.123   6.2379   1.9018   4.3663   1.5557 1.871568 2.456995 
1 1 1  -34    5    6 o   4.9540   1.2255   22.034   14.074   31.811   25.445   17.724   16.894   5.5613   1.9023   4.3466   1.5456 1.214628 2.451019 
1 1 1  -34    5    7 o   11.920   0.7859  141.593   17.324  157.774   31.830  134.782   20.650   12.333   1.2904   11.506   0.8973 0.8267708 1.571765 
1 1 1  -34    5    8 o   5.7013   1.1680   27.205   14.024   60.136   25.798   13.392   16.708   7.3614   1.7733   4.0412   1.5207 3.320240 2.336056 
1 1 1  -34    5    9 o   2.7547   0.9278 -19.1802   12.508 -22.0069   23.398 -18.0492   14.801   3.1288   1.4695   2.3806   1.1330 0.7482800 1.855572 
1 1 1  -34    5   10 o   9.4496   0.9319   96.489   15.708   86.976   27.540  101.076   19.124   8.9519   1.5968   9.9473   0.9613 -0.9953775 1.863806 
1 1 1  -34    5   11 o   17.670   0.6643  312.659   22.114  336.948   38.977  301.128   26.855   18.110   1.0761   17.230   0.7793 0.8800564 1.328679 
1 1 1  -34    5   12 o   7.8521   1.0112   59.535   14.773   85.839   26.846   48.110   17.693   9.0276   1.4869   6.6766   1.3709 2.350957 2.022404 
1 1 1  -34    5   13 o   3.5281   1.0487   2.9779   12.723 -26.4716   26.490   11.809   14.506   3.2725   1.5452   3.7837   1.4183 -0.5111954 2.097411 
1 1 1  -34    5   14 o   9.2195   1.0778   94.585   16.185   84.673   32.640   97.817   18.637   8.6598   1.9335   9.7792   0.9529 -1.119390 2.155551 
1 1 1  -34    5   15 o   15.407   0.7326  238.554   20.308  256.474   38.792  231.789   23.835   15.710   1.2346   15.104   0.7890 0.6058321 1.465202 
1 1 1  -34    5   16 o   8.0305   1.0617   59.225   14.506   96.088   30.579   48.520   16.479   9.3364   1.7003   6.7247   1.2718 2.611639 2.123312 
1 1 1  -34    5   17 o   5.7553   0.9411   36.046   11.837   58.260   16.585   12.977   16.901   7.5071   1.1046   4.0035   1.5241 3.503600 1.882267 
1 1 1  -34    5   18 o   13.061   0.5920  174.380   15.439  165.749   22.061  182.664   21.613   12.734   0.8662   13.387   0.8072 -0.6530466 1.184025 
1 1 1  -34    5   19 o   9.6725   0.6818   97.846   12.935  114.965   17.887   79.079   18.728   10.606   0.8432   8.7388   1.0715 1.867387 1.363545 
1 1 1  -34    5   20 o   6.6049   0.9293   47.428   11.840   47.911   16.531   46.920   16.966   6.6490   1.2897   6.5607   1.3384 0.8822823E-01 1.858628 
1 1 1  -34    5   21 o   16.854   0.5343  289.312   18.007  282.180   25.248  296.697   25.689   16.641   0.7586   17.066   0.7526 -0.4251842 1.068610 
1 1 1  -34    5   22 o   8.6864   0.7079   78.156   12.283   80.977   17.187   75.211   17.560   8.8555   0.9704   8.5172   1.0309 0.3383226 1.415746 
1 1 1  -34    5   23 o   11.246   0.5957  130.738   13.288  141.347   18.205  118.640   19.440   11.761   0.7740   10.732   0.9057 1.028433 1.191366 
1 1 1  -34    5   24 o   3.0823   0.8968   0.1446   9.5207  -9.9143   12.811   12.553   14.229   2.3985   1.1135   3.7661   1.4061 -1.367568 1.793588 
1 1 1  -34    5   25 o   5.9248   0.9023   38.015   10.682   25.902   14.623   51.875   15.642   4.8277   1.4199   7.0219   1.1138 -2.194207 1.804613 
1 1 1  -34    5   26 o   16.242   0.5136  270.127   16.680  276.752   23.794  263.726   23.388   16.439   0.7237   16.044   0.7288 0.3941994 1.027136 
1 1 1  -34    5   27 o   12.521   0.5555  162.054   13.888  158.057   20.050  165.740   19.255   12.359   0.8111   12.683   0.7591 -0.3232241 1.110927 
1 1 1  -34    5   28 o   10.598   0.7584  119.628   14.874  119.641   26.477  119.622   17.980   10.472   1.2642   10.725   0.8383 -0.2529182 1.516856 
1 1 1  -34    5   29 o   5.7267   1.0625   40.082   12.003   31.726   21.797   43.719   14.380   5.1811   1.7607   6.2724   1.1898 -1.091249 2.125019 
1 1 1  -34    5   30 o   14.429   0.6285  205.165   17.071  260.216   30.995  181.192   20.453   15.649   0.9903   13.210   0.7741 2.438230 1.257012 
1 1 1  -34    5   31 o   5.1325   1.1407   34.065   12.428   15.443   30.911   37.655   13.574   4.5120   1.9292   5.7530   1.2177 -1.240968 2.281348 
1 1 1  -34    5   32 o   7.3303   1.1228   63.437   13.502   68.060   29.793   62.242   15.147   7.0563   2.0126   7.6042   0.9960 -0.5478458 2.245521 
1 1 1  -34    5   33 f   8.2777   1.0761   72.437   13.880  102.228   32.588   65.834   15.342   8.7558   1.9143   7.7997   0.9835 0.9560623 2.152156 
1 1 1  -34    5   34 o   4.1173   1.0357   20.156   10.927   11.139   19.698   24.164   13.132   3.7534   1.5691   4.4811   1.3522 -0.7277620 2.071372 
1 1 1  -34    6    1 o   8.4036   1.0772   78.176   15.968   69.601   29.010   81.904   19.127   7.8784   1.8692   8.9287   1.0711 -1.050314 2.154364 
1 1 1  -34    6    2 o   8.6661   1.0683   83.404   16.408   72.413   29.157   88.498   19.848   8.0492   1.8500   9.2830   1.0691 -1.233824 2.136657 
1 1 1  -34    6    3 o   5.2881   1.2451   28.027   14.622   32.557   26.048   25.943   17.668   5.6103   1.9246   4.9660   1.5804 0.6442318 2.490296 
1 1 1  -34    6    4 o   11.633   0.7834  125.734   17.187  183.831   31.396  100.874   20.537   13.346   1.1762   9.9210   1.0350 3.424788 1.566806 
1 1 1  -34    6    5 o   9.3025   0.9334   88.848   16.243   93.416   28.800   86.716   19.670   9.4138   1.5297   9.1912   1.0701 0.2225666 1.866790 
1 1 1  -34    6    6 f   6.7681   1.1683   51.724   14.924   44.991   27.011   54.682   17.905   6.3788   1.9426   7.1575   1.2986 -0.7787533 2.336677 
1 1 1  -34    6    7 o   4.9794   1.2313   22.729   14.264   31.354   25.515   18.807   17.203   5.5271   1.9043   4.4318   1.5614 1.095246 2.462591 
1 1 1  -34    6    8 o   4.5910   1.1571   20.528   13.293   7.3430   25.290   25.562   15.626   4.2856   1.7836   4.8964   1.4745 -0.6108098 2.314137 
1 1 1  -34    6    9 o   5.6704   1.1833   28.275   13.964   56.201   25.667   16.533   16.643   7.0966   1.8044   4.2441   1.5313 2.852486 2.366611 
1 1 1  -34    6   10 o   7.4507   1.0856   75.334   15.298   22.050   28.106   97.764   18.236   5.1149   1.9610   9.7864   0.9317 -4.671517 2.171106 
1 1 1  -34    6   11 o   4.7939   1.0515   25.036   12.806  -3.1107   23.097   37.530   15.388   3.6972   1.6234   5.8906   1.3368 -2.193408 2.102905 
1 1 1  -34    6   12 o   8.3052   1.0525   77.984   15.220   64.236   27.730   83.911   18.208   7.5625   1.8489   9.0478   1.0062 -1.485295 2.104922 
1 1 1  -34    6   13 o   6.2108   1.1973   36.016   13.759   60.547   27.864   28.105   15.823   7.3235   1.8897   5.0981   1.4706 2.225410 2.394519 
1 1 1  -34    6   14 o   6.2042   1.2043   30.252   14.311   75.066   29.887   16.919   16.301   8.1639   1.8705   4.2445   1.5173 3.919443 2.408550 
1 1 1  -34    6   15 o   8.3975   1.0823   74.331   15.290   79.604   31.062   72.645   17.565   8.3920   1.8955   8.4031   1.0451 -0.1107025E-01 2.164523 
1 1 1  -34    6   16 o   9.7334   0.8883   86.815   15.360  126.999   31.699   74.485   17.559   10.960   1.4462   8.5072   1.0320 2.452486 1.776653 
1 1 1  -34    6   17 o   7.2196   1.1645   61.514   14.983   46.644   30.100   66.412   17.275   6.4237   2.0647   8.0155   1.0776 -1.591841 2.329016 
1 1 1  -34    6   18 o   12.306   0.6052  154.796   14.892  153.692   20.879  155.940   21.248   12.262   0.8513   12.349   0.8603 -0.8653069E-01 1.210344 
1 1 1  -34    6   19 o   5.2432   1.0119   30.261   11.618   43.201   16.094   16.180   16.789   6.2971   1.3201   4.1894   1.5340 2.107660 2.023787 
1 1 1  -34    6   20 o   13.589   0.5673  188.477   15.413  182.805   21.662  194.293   21.936   13.379   0.8096   13.798   0.7949 -0.4191570 1.134564 
1 1 1  -34    6   21 o   26.240   0.5218  701.255   27.371  675.328   38.578  727.535   38.840   25.744   0.7493   26.735   0.7264 -0.9915333 1.043572 
1 1 1  -34    6   22 o   10.518   0.6757  113.855   14.190  122.272   20.758  106.472   19.441   10.883   0.9537   10.154   0.9573 0.7286062 1.351306 
1 1 1  -34    6   23 o   14.137   0.5673  204.554   16.029  208.982   23.170  200.490   22.199   14.280   0.8113   13.994   0.7932 0.2856712 1.134580 
1 1 1  -34    6   24 o   3.0121   0.9405  -3.0921   11.263 -15.2719   19.005   3.5004   13.982   2.8645   1.3386   3.1596   1.3215 -0.2950861 1.881024 
1 1 1  -34    6   25 o   7.7678   0.9276   60.846   13.536   82.756   23.878   50.472   16.431   8.7493   1.3646   6.7863   1.2569 1.963065 1.855220 
1 1 1  -34    6   26 o   6.6171   1.0654   47.699   13.232   59.403   22.865   41.807   16.224   7.1410   1.6361   6.0932   1.3652 1.047822 2.130836 
1 1 1  -34    6   27 o   4.3575   1.1009   17.407   11.368   29.496   20.874   12.310   13.554   5.0607   1.7230   3.6542   1.3708 1.406579 2.201758 
1 1 1  -34    6   28 o   3.6644   1.0053   11.327   10.874  -2.5518   19.968   17.178   12.965   3.3269   1.4826   4.0018   1.3579 -0.6749649 2.010504 
1 1 1  -34    6   29 o   6.0795   1.0299   44.146   11.966   36.950   21.801   47.248   14.316   5.5151   1.7555   6.6439   1.0774 -1.128759 2.059755 
1 1 1  -34    6   30 o   3.5950   1.0351   8.9056   11.049   11.957   19.567   7.4771   13.389   3.9118   1.5921   3.2782   1.3231 0.6335781 2.070117 
1 1 1  -34    6   31 o   3.2670   0.9873   0.5055   10.992   14.354   19.184  -6.2632   13.412   3.9827   1.5921   2.5512   1.1680 1.431472 1.974607 
1 1 1  -34    6   32 o   4.5304   1.0717   23.827   11.049   26.360   18.764   22.482   13.671   4.6812   1.6319   4.3796   1.3898 0.3015966 2.143488 
1 1 1  -34    6   33 o   5.1053   1.0344   27.010   11.178   52.002   19.662   15.074   13.588   6.4638   1.5424   3.7468   1.3788 2.716993 2.068817 
1 1 1  -34    7    1 o   6.0458   1.1717   43.593   15.210   20.482   27.047   54.282   18.394   4.9834   1.9204   7.1082   1.3431 -2.124710 2.343463 
1 1 1  -34    7    2 o   12.801   0.8074  174.165   18.849  155.733   33.498  182.704   22.800   12.203   1.3726   13.399   0.8508 -1.196565 1.614856 
1 1 1  -34    7    3 o   17.500   0.7269  325.405   23.234  284.275   40.940  344.945   28.219   16.558   1.2362   18.443   0.7650 -1.884974 1.453812 
1 1 1  -34    7    4 o   13.971   0.7321  192.384   19.194  223.005   34.591  178.762   23.072   14.691   1.1773   13.250   0.8706 1.440846 1.464226 
1 1 1  -34    7    5 o   12.519   0.7943  163.973   18.150  154.904   32.730  168.001   21.810   12.186   1.3430   12.851   0.8486 -0.6654291 1.588584 
1 1 1  -34    7    6 o   10.946   0.8545  123.923   17.269  124.182   31.003  123.807   20.794   10.883   1.4244   11.010   0.9443 -0.1274328 1.709025 
1 1 1  -34    7    7 o   11.651   0.7946  133.903   17.376  157.344   31.379  123.537   20.867   12.306   1.2750   10.996   0.9488 1.309306 1.589251 
1 1 1  -34    7    8 o   5.7069   1.1429   38.632   14.299   15.258   26.331   48.408   17.029   4.6993   1.8696   6.7144   1.3152 -2.015118 2.285826 
1 1 1  -34    7    9 o   4.7903   1.1942   21.758   13.194   23.171   25.154   21.221   15.497   5.0408   1.8720   4.5398   1.4833 0.5009995 2.388419 
1 1 1  -34    7   10 o   4.8211   1.1829   22.500   13.295   25.258   23.327   21.173   16.180   5.0853   1.8154   4.5568   1.5169 0.5284934 2.365704 
1 1 1  -34    7   11 o   10.577   0.8217  115.984   16.254  114.644   28.409  116.636   19.819   10.469   1.3568   10.686   0.9274 -0.2165785 1.643455 
1 1 1  -34    7   12 o   7.1877   1.1254   58.797   14.436   48.831   28.065   62.382   16.834   6.5918   1.9741   7.7835   1.0814 -1.191719 2.250824 
1 1 1  -34    7   13 o   3.8718   1.1196   8.3361   13.169  -7.6330   26.613   13.514   15.154   3.8035   1.7021   3.9401   1.4550 -0.1366124 2.239230 
1 1 1  -34    7   14 f   3.3010   0.9559  -3.2940   12.730 -75.5902   27.858   15.789   14.312   2.5431   1.2747   4.0590   1.4247 -1.515933 1.911708 
1 1 1  -34    7   15 o   12.490   0.8478  170.206   18.129  145.510   35.033  179.238   21.186   11.708   1.4961   13.272   0.7981 -1.564001 1.695639 
1 1 1  -34    7   16 o   8.2633   1.0866   74.063   14.742   74.083   30.732   74.056   16.802   8.0404   1.9346   8.4862   0.9899 -0.4458580 2.173155 
1 1 1  -34    7   17 o   12.635   0.7936  162.559   17.729  172.716   34.663  158.960   20.632   12.791   1.3550   12.479   0.8267 0.3115225 1.587263 
1 1 1  -34    7   18 o   15.529   0.7393  250.386   20.704  247.004   38.523  251.760   24.551   15.341   1.2556   15.717   0.7810 -0.3762684 1.478677 
1 1 1  -34    7   19 o   15.414   0.5828  242.697   17.919  244.218   26.352  241.389   24.438   15.447   0.8530   15.381   0.7944 0.6633568E-01 1.165611 
1 1 1  -34    7   20 o   4.4368   1.2170   14.579   13.776   22.664   27.449   11.857   15.927   5.0281   1.9355   3.8455   1.4758 1.182623 2.433913 
1 1 1  -34    7   21 o   10.526   0.8670  110.575   16.324  130.727   32.058  103.521   18.967   11.033   1.4528   10.019   0.9466 1.014654 1.733940 
1 1 1  -34    7   22 o   17.616   0.6561  319.462   21.586  322.166   38.026  318.176   26.220   17.573   1.0819   17.659   0.7424 -0.8534622E-01 1.312145 
1 1 1  -34    7   23 o   3.6488   0.9862  -0.1564   10.906   27.022   18.903 -13.7170   13.352   4.9725   1.6388   2.3251   1.0976 2.647388 1.972422 
1 1 1  -34    7   24 o   3.7501   1.0717   9.3553   12.066   5.1021   21.039   11.440   14.729   3.7917   1.6054   3.7084   1.4201 0.8332300E-01 2.143356 
1 1 1  -34    7   25 o   5.4246   1.1093   35.088   12.844   24.418   22.244   40.425   15.732   4.8371   1.7665   6.0121   1.3423 -1.174958 2.218644 
1 1 1  -34    7   26 o   3.1448   0.9064   2.2324   9.7699   13.574   13.771  -9.2615   13.863   3.7683   1.3878   2.5214   1.1662 1.246897 1.812750 
1 1 1  -34    7   27 o   7.6774   0.7437   62.829   11.353   55.445   16.053   70.218   16.058   7.1964   1.1153   8.1584   0.9841 -0.9619660 1.487437 
1 1 1  -34    7   28 o   6.6342   0.8751   50.634   11.007   37.667   16.682   60.631   14.648   5.6871   1.4594   7.5813   0.9661 -1.894196 1.750201 
1 1 1  -34    7   29 o   5.2808   0.9785   31.522   10.485   40.270   16.025   24.973   13.865   5.9020   1.3819   4.6596   1.3857 1.242431 1.957011 
1 1 1  -34    7   30 o   2.8112   0.9027  -3.8628   10.137  -6.3845   18.913  -2.8464   12.007   3.0607   1.3957   2.5617   1.1450 0.4990070 1.805332 
1 1 1  -34    7   31 o   4.2825   1.0774   18.436   11.092   29.761   19.519   13.034   13.480   4.9314   1.6662   3.6335   1.3662 1.297893 2.154736 
1 1 1  -34    7   32 o   3.0299   0.9402   1.5303   10.298  -1.7725   18.871   2.9310   12.289   3.1868   1.4292   2.8729   1.2221 0.3138630 1.880446 
1 1 1  -34    7   33 o   7.4232   0.9018   64.467   12.318   61.218   20.662   66.259   15.343   7.0422   1.5122   7.8042   0.9830 -0.7619872 1.803608 
1 1 1  -34    8    1 o   22.646   0.6909  526.345   29.267  521.987   51.227  528.457   35.660   22.480   1.1394   22.812   0.7816 -0.3323193 1.381720 
1 1 1  -34    8    2 o   6.7766   1.1895   49.149   15.283   56.706   26.914   45.553   18.567   7.0950   1.8702   6.4582   1.4705 0.6367722 2.379054 
1 1 1  -34    8    3 o   10.151   0.8348  100.232   16.385  134.164   27.869   82.308   20.255   11.372   1.2254   8.9302   1.1341 2.441667 1.669618 
1 1 1  -34    8    4 o   7.6285   1.0561   55.455   15.197   90.770   27.012   39.099   18.383   9.2867   1.4543   5.9703   1.5319 3.316406 2.112300 
1 1 1  -34    8    5 o   8.5304   1.1026   91.555   16.132   49.352   28.659  111.129   19.518   6.6314   1.9969   10.429   0.9357 -3.797898 2.205228 
1 1 1  -34    8    6 o   4.6156   1.1404   14.831   13.330   37.199   22.585   2.8749   16.513   5.8295   1.7766   3.4018   1.4302 2.427640 2.280730 
1 1 1  -34    8    7 o   4.7403   1.1354   23.042   13.509   6.8440   23.239   31.309   16.602   4.1164   1.7111   5.3641   1.4928 -1.247660 2.270761 
1 1 1  -34    8    8 o   3.5131   0.9906   1.0344   12.661 -34.3121   22.078   18.355   15.455   2.7123   1.3144   4.3138   1.4823 -1.601561 1.981160 
1 1 1  -34    8    9 o   12.391   0.7357  147.713   17.499  195.410   30.449  124.191   21.383   13.768   1.1058   11.014   0.9707 2.754284 1.471379 
1 1 1  -34    8   10 o   9.1259   0.8943   87.119   15.197   85.325   26.687   87.980   18.487   8.9887   1.4845   9.2632   0.9979 -0.2745066 1.788683 
1 1 1  -34    8   11 o   8.6005   0.9944   78.144   15.195   80.487   27.859   77.152   18.128   8.5388   1.6912   8.6623   1.0464 -0.1235342 1.988706 
1 1 1  -34    8   12 o   4.5812   1.1930   15.092   13.251   31.378   25.417   9.0140   15.528   5.4976   1.9003   3.6648   1.4428 1.832767 2.385913 
1 1 1  -34    8   13 o   10.450   0.9216  112.975   16.706  116.621   33.329  111.752   19.306   10.448   1.5951   10.452   0.9236 -0.4433632E-02 1.843148 
1 1 1  -34    8   14 o   4.7301   1.2292   14.274   13.051   37.829   28.743   8.1561   14.649   5.9229   2.0218   3.5372   1.3985 2.385663 2.458365 
1 1 1  -34    8   15 o   9.3922   1.0052   94.574   15.473   94.390   31.590   94.632   17.747   9.1755   1.7857   9.6089   0.9235 -0.4334240 2.010341 
1 1 1  -34    8   16 o   3.3711   1.0556  -1.0237   12.531 -14.4603   26.691   2.7754   14.193   3.5762   1.6410   3.1661   1.3283 0.4101229 2.111229 
1 1 1  -34    8   17 o   4.3344   1.1649   4.5576   12.758   37.966   27.089  -4.9641   14.462   5.8639   1.9630   2.8049   1.2550 3.059046 2.329865 
1 1 1  -34    8   18 o   10.818   0.8417  113.560   16.323  143.116   32.384  103.494   18.899   11.605   1.3952   10.031   0.9420 1.574285 1.683450 
1 1 1  -34    8   19 o   4.7470   1.2303   19.846   13.591   27.613   27.566   17.352   15.622   5.2846   1.9602   4.2095   1.4874 1.075078 2.460672 
1 1 1  -34    8   20 o   8.5848   1.0216   81.539   15.338   76.380   28.152   83.716   18.291   8.1797   1.7721   8.9899   1.0173 -0.8101940 2.043294 
1 1 1  -34    8   21 o   4.1977   1.1253   6.4189   12.088   34.078   24.547  -2.4357   13.888   5.5466   1.8685   2.8487   1.2546 2.697942 2.250666 
1 1 1  -34    8   22 o   4.3090   0.9550   17.274   11.056  -3.8644   16.495   34.516   14.898   3.0393   1.3514   5.5788   1.3498 -2.539436 1.910083 
1 1 1  -34    8   23 o   2.9841   0.9196  -0.9460   10.305   0.5893   14.946  -2.3371   14.227   3.0908   1.3319   2.8775   1.2684 0.2133267 1.839224 
1 1 1  -34    8   24 o   8.1229   0.8575   72.917   12.571  110.676   18.353   39.539   17.255   10.341   0.8873   5.9042   1.4676 4.437244 1.714987 
1 1 1  -34    8   25 o   3.7277   0.9999   12.283   10.267   11.215   14.399   13.387   14.645   3.6454   1.4022   3.8101   1.4257 -0.1646366 1.999704 
1 1 1  -34    8   26 o   2.5091   0.8193  -9.6558   9.7237 -15.0646   13.647  -4.0786   13.858   2.2909   1.0897   2.7274   1.2238 -0.4365363 1.638641 
1 1 1  -34    8   27 o   9.7898   0.6349  100.306   12.392   90.381   17.327  110.699   17.729   9.2762   0.9339   10.303   0.8604 -1.027296 1.269818 
1 1 1  -34    8   28 o   4.3356   1.0277   20.892   10.468   20.907   15.628   20.880   14.098   4.3497   1.4908   4.3216   1.4149 0.2802181E-01 2.055333 
1 1 1  -34    8   29 o   5.1051   1.0552   30.713   11.145   30.231   19.068   30.963   13.735   5.0310   1.6454   5.1792   1.3216 -0.1482353 2.110446 
1 1 1  -34    8   30 o   12.845   0.5961  170.822   15.061  188.891   23.972  159.040   19.358   13.355   0.8975   12.336   0.7846 1.019241 1.192129 
1 1 1  -34    8   31 o   6.0467   1.0028   44.886   11.929   35.911   19.909   49.913   14.899   5.3421   1.6749   6.7514   1.1034 -1.409239 2.005659 
1 1 1  -34    8   32 o   5.0951   0.9829   33.845   11.135   16.592   18.567   43.537   13.916   4.0203   1.5792   6.1699   1.1705 -2.149578 1.965739 
1 1 1  -34    9    1 o   3.5484   1.0510   0.8366   13.645 -26.3958   24.213   13.508   16.517   3.0767   1.4600   4.0201   1.5122 -0.9433572 2.101936 
1 1 1  -34    9    2 o   6.8678   1.1800   53.073   15.501   48.808   26.704   55.240   19.037   6.5848   1.9136   7.1507   1.3811 -0.5659294 2.359969 
1 1 1  -34    9    3 o   5.2963   1.1632   31.550   14.444   11.596   25.439   41.043   17.547   4.4659   1.8162   6.1267   1.4539 -1.660814 2.326439 
1 1 1  -34    9    4 o   13.978   0.7629  203.096   19.923  195.730   34.668  206.729   24.345   13.712   1.2642   14.245   0.8545 -0.5333490 1.525882 
1 1 1  -34    9    5 f   17.299   0.6984  306.007   22.617  308.793   39.712  304.669   27.515   17.283   1.1489   17.315   0.7945 -0.3266907E-01 1.396876 
1 1 1  -34    9    6 o   6.7983   1.1232   43.979   14.792   79.980   26.136   27.012   17.943   8.5584   1.5853   5.0381   1.5915 3.520269 2.246332 
1 1 1  -34    9    7 o   10.078   0.8515   97.277   16.167  130.552   29.502   82.996   19.328   11.178   1.3196   8.9774   1.0765 2.200937 1.702994 
1 1 1  -34    9    8 o   5.4539   1.1985   32.307   13.861   28.606   25.460   33.866   16.524   5.3418   1.8976   5.5661   1.4646 -0.2242966 2.397077 
1 1 1  -34    9    9 o   8.6702   1.0441   84.626   15.710   70.995   28.525   90.560   18.822   7.9462   1.8323   9.3941   1.0018 -1.447916 2.088279 
1 1 1  -34    9   10 o   5.6733   1.0488   21.409   12.967   71.846   24.784   2.3976   15.216   8.0930   1.5879   3.2535   1.3707 4.839544 2.097683 
1 1 1  -34    9   11 o   9.3659   0.8695   79.191   14.520  150.818   26.300   47.786   17.415   12.090   1.0877   6.6423   1.3568 5.447174 1.738938 
1 1 1  -34    9   12 o   9.4343   1.0452   95.162   16.275   96.320   33.062   94.791   18.697   9.2574   1.8504   9.6112   0.9726 -0.3538580 2.090465 
1 1 1  -34    9   13 o   5.8050   1.1122   41.945   14.282   6.6289   29.793   52.481   16.273   4.4979   1.9077   7.1122   1.1440 -2.614322 2.224420 
1 1 1  -34    9   14 o   7.2589   1.1611   58.575   14.757   55.801   30.097   59.453   16.931   6.9470   2.0352   7.5707   1.1182 -0.6236439 2.322179 
1 1 1  -34    9   15 o   13.863   0.7369  186.268   18.540  228.880   35.888  170.755   21.653   14.797   1.2127   12.928   0.8374 1.868763 1.473728 
1 1 1  -34    9   16 o   3.0359   1.0010 -10.4556   12.286 -17.0124   26.575  -8.6732   13.855   3.4900   1.6144   2.5818   1.1838 0.9081931 2.001911 
1 1 1  -34    9   17 o   11.012   0.8279  117.232   16.294  148.484   32.516  106.754   18.828   11.830   1.3743   10.193   0.9236 1.637400 1.655813 
1 1 1  -34    9   18 o   5.1327   1.2288   24.930   13.044   35.823   27.825   21.862   14.767   5.7341   1.9879   4.5312   1.4451 1.202967 2.457672 
1 1 1  -34    9   19 o   3.1503   1.0092  -6.0498   12.238  -6.5592   23.513  -5.8605   14.332   3.5557   1.5949   2.7448   1.2370 0.8109655 2.018387 
1 1 1  -34    9   20 o   4.2664   1.1717   14.148   13.044   18.294   25.167   12.625   15.252   4.6901   1.8398   3.8428   1.4514 0.8473742 2.343416 
1 1 1  -34    9   21 o   3.5826   1.0197   5.5444   11.309   16.007   17.865  -1.4511   14.608   4.1996   1.5740   2.9657   1.2969 1.233928 2.039485 
1 1 1  -34    9   22 o   13.896   0.5750  198.234   15.954  213.752   22.815  183.385   22.317   14.439   0.7901   13.354   0.8356 1.084446 1.149979 
1 1 1  -34    9   23 o   3.9186   1.0294   14.150   10.794   11.801   15.946   16.137   14.665   3.8025   1.4720   4.0347   1.4395 -0.2322195 2.058834 
1 1 1  -34    9   24 o   10.753   0.6354  120.589   13.590  107.974   19.383  132.786   19.060   10.173   0.9527   11.333   0.8409 -1.160622 1.270723 
1 1 1  -34    9   25 o   2.9865   0.8881   1.1476   9.4433  -7.2038   13.490   9.1725   13.224   2.5581   1.1712   3.4149   1.3353 -0.8567970 1.776135 
1 1 1  -34    9   26 o   3.4522   0.9490   8.2814   9.9224   16.413   13.811  -0.3939   14.265   3.9686   1.3989   2.9358   1.2828 1.032756 1.898015 
1 1 1  -34    9   27 o   3.9948   0.9442   14.234   10.167   29.641   14.517  -0.6005   14.245   5.0711   1.3900   2.9185   1.2783 2.152529 1.888432 
1 1 1  -34    9   28 o   4.3364   0.9598   16.995   10.631   37.821   16.147   1.0609   14.124   5.6930   1.4222   2.9798   1.2893 2.713285 1.919681 
1 1 1  -34    9   29 o   4.3505   1.0339   22.202   10.972   11.747   19.324   27.175   13.329   3.8687   1.5792   4.8322   1.3349 -0.9635100 2.067842 
1 1 1  -34    9   30 o   3.4402   1.0015   8.1670   10.517   8.0479   18.851   8.2208   12.672   3.6315   1.5275   3.2490   1.2956 0.3825057 2.002991 
1 1 1  -34    9   31 o   6.0111   1.0142   40.337   11.829   59.818   19.839   29.590   14.735   7.0650   1.4525   4.9572   1.4159 2.107798 2.028414 
1 1 1  -34    9   32 o   4.3685   1.0542   23.250   11.003   18.782   18.968   25.516   13.509   4.1392   1.6045   4.5978   1.3679 -0.4586134 2.108483 
1 1 1  -34   10    1 o   18.365   0.7102  351.597   24.248  333.110   42.381  360.593   29.565   17.903   1.1837   18.827   0.7852 -0.9243946 1.420407 
1 1 1  -34   10    2 o   4.8750   1.2314   22.364   14.466   27.101   25.283   20.058   17.639   5.2348   1.8876   4.5151   1.5818 0.7197447 2.462741 
1 1 1  -34   10    3 o   20.841   0.7079  460.172   27.150  407.922   47.407  485.672   33.119   19.815   1.1962   21.868   0.7572 -2.053116 1.415774 
1 1 1  -34   10    4 o   9.0054   1.0275   91.881   16.201   73.907   28.399  100.553   19.727   8.1151   1.7972   9.8957   0.9967 -1.780654 2.055045 
1 1 1  -34   10    5 o   4.2186   1.0845   15.542   12.987  -8.9947   23.998   25.703   15.443   3.5491   1.5999   4.8880   1.4645 -1.338867 2.168979 
1 1 1  -34   10    6 o   5.7663   0.9875   42.151   13.952  -8.4566   25.797   63.073   16.587   3.7082   1.6664   7.8243   1.0600 -4.116187 1.974956 
1 1 1  -34   10    7 o   5.5230   1.1935   32.398   13.487   34.499   25.264   31.560   15.950   5.6724   1.8957   5.3737   1.4504 0.2986326 2.386927 
1 1 1  -34   10    8 o   3.8092   1.0764   8.8967   12.608 -10.6351   24.276   16.112   14.754   3.5163   1.5949   4.1021   1.4459 -0.5858312 2.152763 
1 1 1  -34   10    9 o   5.2765   1.0740   33.298   13.439   2.1268   25.262   45.602   15.871   4.0416   1.7365   6.5115   1.2643 -2.469928 2.147949 
1 1 1  -34   10   10 o   7.8833   1.0813   76.386   14.583   48.358   27.450   87.407   17.213   6.5298   1.9516   9.2368   0.9318 -2.706933 2.162601 
1 1 1  -34   10   11 o   5.6581   1.1197   36.259   12.827   29.705   22.948   39.238   15.469   5.3096   1.8066   6.0065   1.3234 -0.6969252 2.239414 
1 1 1  -34   10   12 o   16.492   0.7238  275.765   21.265  291.065   41.069  270.160   24.857   16.688   1.2305   16.296   0.7627 0.3920650 1.447697 
1 1 1  -34   10   13 o   14.127   0.7716  206.026   19.070  208.484   37.434  205.164   22.161   14.062   1.3310   14.192   0.7808 -0.1293612 1.543129 
1 1 1  -34   10   14 o   13.311   0.7670  175.851   18.345  202.192   35.618  166.340   21.402   13.865   1.2844   12.757   0.8388 1.107912 1.534073 
1 1 1  -34   10   15 o   10.079   0.8752   99.676   15.482  121.618   31.548   92.715   17.769   10.662   1.4795   9.4971   0.9355 1.164731 1.750424 
1 1 1  -34   10   16 o   8.7755   0.9407   65.400   14.397  129.114   29.881   46.137   16.430   11.038   1.3535   6.5126   1.3068 4.525836 1.881434 
1 1 1  -34   10   17 o   5.7042   1.0316   43.078   13.082  -0.0000   28.019   55.087   14.794   4.1110   1.7969   7.2974   1.0137 -3.186436 2.063120 
1 1 1  -34   10   18 o   3.9373   1.1488   5.2470   12.357   19.273   26.718   1.4305   13.937   4.8194   1.8940   3.0553   1.3006 1.764056 2.297575 
1 1 1  -34   10   19 o   2.7515   0.9344 -16.8904   11.387 -18.2590   25.342 -16.5441   12.747   3.3381   1.5551   2.1649   1.0361 1.173183 1.868706 
1 1 1  -34   10   20 f   7.5933   1.1057   62.118   14.632   68.427   28.989   59.961   16.950   7.6225   1.9065   7.5640   1.1204 0.5850172E-01 2.211313 
1 1 1  -34   10   21 o   4.3205   1.1202   18.438   12.627   5.1305   24.319   23.349   14.774   4.0199   1.7148   4.6211   1.4418 -0.6011744 2.240386 
1 1 1  -34   10   22 o   3.0638   0.9261   0.4688   10.325  -6.3298   15.090   6.4536   14.158   2.7859   1.2611   3.3418   1.3565 -0.5559180 1.852136 
1 1 1  -34   10   23 o   3.4573   0.9466   6.7152   10.396  -7.8514   15.756   17.946   13.835   2.7842   1.2713   4.1303   1.4027 -1.346077 1.893120 
1 1 1  -34   10   24 o   7.0555   0.8785   54.502   11.800   76.709   17.448   35.786   16.018   8.5255   1.0233   5.5855   1.4283 2.939996 1.757000 
1 1 1  -34   10   25 o   9.2101   0.6750   89.271   12.397   80.936   17.404   97.854   17.662   8.7543   0.9940   9.6658   0.9136 -0.9115133 1.350099 
1 1 1  -34   10   26 o   4.1568   1.0034   18.535   10.244   23.570   14.126   12.948   14.879   4.5556   1.4079   3.7579   1.4301 0.7976313 2.006881 
1 1 1  -34   10   27 o   2.5362   0.7983 -11.1086   9.1687 -28.0811   12.810   6.7190   13.129   1.8499   0.9170   3.2225   1.3069 -1.372576 1.596502 
1 1 1  -34   10   28 o   8.6198   0.7646   82.408   12.727   65.953   19.172   95.371   17.016   7.7282   1.2404   9.5113   0.8945 -1.783134 1.529300 
1 1 1  -34   10   29 o   3.4566   1.0077   7.1487   10.809   12.923   18.347   4.0789   13.377   3.8636   1.5526   3.0495   1.2850 0.8140612 2.015368 
1 1 1  -34   10   30 o   3.1017   0.9537  -0.9230   10.309   11.390   18.640  -6.3494   12.374   3.7751   1.5471   2.4284   1.1155 1.346673 1.907327 
1 1 1  -34   10   31 o   6.7573   0.9497   51.631   12.054   65.182   20.088   44.006   15.069   7.3814   1.4122   6.1333   1.2703 1.248170 1.899426 
1 1 1  -34   11    1 o   8.8764   1.0053   85.013   16.130   83.648   28.325   85.668   19.623   8.6566   1.6967   9.0963   1.0786 -0.4397421 2.010519 
1 1 1  -34   11    2 o   10.004   0.8846  103.485   16.637  108.644   29.198  101.005   20.245   10.112   1.4437   9.8962   1.0228 0.2161312 1.769300 
1 1 1  -34   11    3 o   12.800   0.7539  160.209   18.507  202.452   32.188  139.345   22.621   13.957   1.1531   11.643   0.9714 2.313634 1.507778 
1 1 1  -34   11    4 o   9.5710   0.8966   93.503   16.178  103.334   28.568   88.861   19.629   9.8665   1.4477   9.2755   1.0581 0.5910034 1.793208 
1 1 1  -34   11    5 o   4.1092   1.1185   12.446   13.779  -7.4406   24.250   21.927   16.744   3.6098   1.6194   4.6087   1.5433 -0.9989443 2.237012 
1 1 1  -34   11    6 o   8.2226   1.0721   79.354   15.458   58.415   27.511   89.016   18.687   7.1466   1.8942   9.2986   1.0048 -2.151946 2.144224 
1 1 1  -34   11    7 o   14.412   0.7006  208.377   19.179  230.837   33.419  197.346   23.420   14.921   1.1199   13.904   0.8422 1.017026 1.401237 
1 1 1  -34   11    8 o   19.022   0.6823  371.654   24.157  372.163   42.772  371.415   29.272   18.937   1.1294   19.107   0.7660 -0.1699562 1.364634 
1 1 1  -34   11    9 f   9.9538   0.8827  104.161   15.985  102.486   29.236  104.874   19.091   9.8013   1.4914   10.106   0.9445 -0.3049822 1.765361 
1 1 1  -34   11   10 o   11.144   0.8212  130.719   16.769  125.455   30.123  133.083   20.186   10.887   1.3834   11.401   0.8853 -0.5133514 1.642431 
1 1 1  -34   11   11 o   4.2174   1.0290   15.152   12.753 -15.1533   22.002   30.485   15.650   3.1697   1.4672   5.2652   1.4432 -2.095536 2.058028 
1 1 1  -34   11   12 o   4.0254   1.1775   3.8715   13.033   21.731   28.284  -0.9434   14.685   5.0351   1.9573   3.0156   1.3098 2.019594 2.355070 
1 1 1  -34   11   13 o   6.4650   1.1852   35.814   13.600   75.319   29.630   25.269   15.308   8.1036   1.8667   4.8263   1.4608 3.277246 2.370301 
1 1 1  -34   11   14 o   5.2933   1.2222   28.658   13.050   32.387   28.312   27.652   14.705   5.5652   1.9985   5.0214   1.4076 0.5438004 2.444460 
1 1 1  -34   11   15 o   5.0040   1.1794   27.008   12.745   18.670   27.683   29.250   14.357   4.8502   1.9210   5.1579   1.3690 -0.3077044 2.358873 
1 1 1  -34   11   16 o   4.3070   1.1968   10.780   13.083   26.245   27.395   6.2111   14.891   5.1988   1.9491   3.4153   1.3893 1.783432 2.393549 
1 1 1  -34   11   17 o   8.4417   1.0464   76.036   14.717   81.560   30.108   74.301   16.870   8.4112   1.8409   8.4723   0.9956 -0.6109810E-01 2.092855 
1 1 1  -34   11   18 o   12.126   0.7978  152.656   17.011  156.573   33.197  151.261   19.810   12.100   1.3717   12.151   0.8152 -0.5067062E-01 1.595679 
1 1 1  -34   11   19 o   10.413   0.8917  117.496   15.469  110.163   31.743  119.780   17.714   10.021   1.5838   10.805   0.8197 -0.7838345 1.783378 
1 1 1  -34   11   20 o   6.3983   1.1905   44.707   14.052   52.873   27.662   41.866   16.314   6.6598   1.9512   6.1368   1.3645 0.5230246 2.380986 
1 1 1  -34   11   21 o   3.4572   0.9891   3.8097   11.983 -19.6053   20.232   16.463   14.873   2.8458   1.3457   4.0686   1.4498 -1.222793 1.978121 
1 1 1  -34   11   22 o   4.4293   1.0505   20.735   10.956   25.133   16.495   17.263   14.656   4.7538   1.5285   4.1047   1.4416 0.6490178 2.101062 
1 1 1  -34   11   23 o   3.1957   0.9466   3.9284   10.252   0.1689   15.200   7.0659   13.886   3.0615   1.3311   3.3298   1.3462 -0.2682159 1.893235 
1 1 1  -34   11   24 o   3.9474   1.0230   14.648   10.775   21.515   15.756   8.6154   14.769   4.4174   1.4970   3.4774   1.3945 0.9399719 2.045902 
1 1 1  -34   11   25 o   4.1082   0.9408   15.593   10.145   0.5339   14.116   31.685   14.591   2.9652   1.2860   5.2511   1.3736 -2.285859 1.881675 
1 1 1  -34   11   26 o   5.1257   1.0103   30.547   10.744   30.727   15.005   30.357   15.391   5.1453   1.4143   5.1061   1.4431 0.3916597E-01 2.020591 
1 1 1  -34   11   27 f   6.6990   0.9331   51.278   11.982   51.014   18.034   51.487   16.033   6.6301   1.4037   6.7680   1.2298 -0.1379032 1.866229 
1 1 1  -34   11   28 o   4.3490   1.0712   19.323   11.453   31.652   18.535   11.709   14.566   5.0920   1.6185   3.6059   1.4038 1.486078 2.142456 
1 1 1  -34   11   29 o   9.3407   0.8310  101.520   14.048   66.891   20.644  131.380   19.170   7.5339   1.4222   11.147   0.8599 -3.613523 1.661955 
1 1 1  -34   11   30 o   2.8717   0.9066  -2.8777   10.968 -15.8134   18.090   4.6416   13.792   2.6555   1.2606   3.0878   1.3031 -0.4322987 1.813107 
1 1 1  -34   11   31 o   10.503   0.7948  124.457   16.396  134.516   21.971  111.817   24.630   11.111   0.9887   9.8947   1.2446 1.215889 1.589534 
1 1 1  -34   12    1 o   5.1492   1.1963   28.947   14.012   22.066   24.920   32.129   16.945   4.9086   1.8549   5.3898   1.5110 -0.4812636 2.392504 
1 1 1  -34   12    2 o   4.5598   1.1792   19.935   13.926   12.283   24.055   23.792   17.080   4.3753   1.7709   4.7443   1.5575 -0.3689871 2.358364 
1 1 1  -34   12    3 o   9.7950   0.8950  101.828   15.988   97.929   28.923  103.544   19.186   9.5576   1.5131   10.032   0.9562 -0.4747601 1.789914 
1 1 1  -34   12    4 o   10.418   0.8918  118.740   16.857  101.114   29.660  127.150   20.487   9.7069   1.5278   11.129   0.9204 -1.422419 1.783611 
1 1 1  -34   12    5 o   17.000   0.6797  287.317   21.863  328.504   38.640  267.922   26.515   17.800   1.0854   16.200   0.8184 1.600288 1.359351 
1 1 1  -34   12    6 o   4.5309   1.0530   3.3303   12.881   49.100   23.399 -16.5720   15.430   6.5800   1.7483   2.4818   1.1741 4.098174 2.105943 
1 1 1  -34   12    7 o   5.9453   1.1688   34.384   13.633   56.777   25.201   25.119   16.210   7.0609   1.7839   4.8297   1.5108 2.231169 2.337695 
1 1 1  -34   12    8 o   8.3305   1.0456   80.716   14.809   63.290   27.622   87.745   17.543   7.4240   1.8632   9.2369   0.9496 -1.812924 2.091259 
1 1 1  -34   12    9 o   6.2209   1.1447   46.296   14.297   30.559   25.581   53.445   17.241   5.4022   1.9040   7.0395   1.2714 -1.637382 2.289420 
1 1 1  -34   12   10 o   3.4595   1.0147   3.1713   12.215 -14.8096   20.860   12.554   15.069   3.0752   1.4252   3.8438   1.4447 -0.7686176 2.029371 
1 1 1  -34   12   11 o   8.6114   0.9476   76.765   14.711   86.500   26.910   72.616   17.568   8.8485   1.5785   8.3744   1.0489 0.4741240 1.895226 
1 1 1  -34   12   12 o   8.6041   1.0192   78.111   15.116   84.617   29.399   75.773   17.625   8.6502   1.7592   8.5579   1.0297 0.9234905E-01 2.038429 
1 1 1  -34   12   13 o   4.0900   1.1824   5.5519   13.216   23.136   27.853   0.4425   15.014   5.0680   1.9500   3.1119   1.3379 1.956053 2.364836 
1 1 1  -34   12   14 o   7.7782   1.0841   62.186   14.190   75.212   29.797   58.366   16.137   8.0633   1.8820   7.4931   1.0768 0.5701909 2.168258 
1 1 1  -34   12   15 o   3.8962   1.0576   12.319   12.006 -18.2501   26.741   20.037   13.436   3.4524   1.6048   4.3399   1.3779 -0.8874476 2.115119 
1 1 1  -34   12   16 o   3.3920   1.0616  -0.5577   12.064  -4.0586   26.049   0.3982   13.612   3.8202   1.6985   2.9638   1.2741 0.8564086 2.123224 
1 1 1  -34   12   17 o   4.6202   1.0967   23.789   12.743  -3.0566   26.704   31.705   14.501   3.8915   1.7254   5.3488   1.3542 -1.457285 2.193414 
1 1 1  -34   12   18 o   7.9373   1.0939   74.967   14.077   60.542   29.362   79.272   16.041   7.1149   1.9871   8.7598   0.9156 -1.644876 2.187877 
1 1 1  -34   12   19 o   10.210   0.8638  107.747   15.407  116.969   30.727  104.649   17.807   10.353   1.4840   10.068   0.8844 0.2848606 1.727533 
1 1 1  -34   12   20 o   10.970   0.7887  115.090   15.294  153.835   31.353  102.992   17.520   11.960   1.3108   9.9810   0.8777 1.978819 1.577481 
1 1 1  -34   12   21 o   4.7351   1.1019   18.718   12.298   43.051   21.562   6.9857   14.972   6.0473   1.7077   3.4230   1.3929 2.624228 2.203726 
1 1 1  -34   12   22 o   3.0614   0.9693  -4.4857   11.370   2.0792   20.153  -7.5510   13.771   3.5463   1.5373   2.5765   1.1810 0.9698217 1.938594 
1 1 1  -34   12   23 o   4.3981   1.0327   21.265   10.653   24.803   15.403   18.021   14.750   4.6703   1.4745   4.1259   1.4464 0.5444336 2.065429 
1 1 1  -34   12   24 f   3.8049   0.9873   13.624   10.055   8.1469   14.025   19.417   14.424   3.3907   1.3592   4.2191   1.4323 -0.8284049 1.974592 
1 1 1  -34   12   25 o   9.0194   0.7357   88.162   12.998   98.745   17.535   75.256   19.364   9.6989   0.9039   8.3399   1.1609 1.359056 1.471352 
1 1 1  -34   12   26 o   5.2219   1.0125   31.611   11.465   44.896   16.468   19.114   15.972   6.2399   1.3581   4.2039   1.5020 2.036004 2.024957 
1 1 1  -34   12   27 o   4.1487   1.0378   17.207   11.729   4.1208   16.801   29.645   16.380   3.3231   1.4216   4.9743   1.5123 -1.651262 2.075577 
1 1 1  -34   12   28 o   9.5164   0.8779  105.373   15.399  130.202   20.904   75.913   22.770   11.038   0.9470   7.9953   1.4784 3.042189 1.755711 
1 1 1  -34   12   29 o   5.9568   1.1030   44.082   13.308   41.981   18.793   46.194   18.846   5.7977   1.5784   6.1160   1.5413 -0.3182249 2.206091 
1 1 1  -34   12   30 o   7.1065   1.0433   62.470   14.554   74.983   20.022   48.451   21.193   8.1176   1.2333   6.0954   1.6831 2.022249 2.086548 
1 1 1  -34   13    1 o   6.0308   1.1520   43.778   14.598   25.365   25.383   52.877   17.845   5.0909   1.8825   6.9708   1.3284 -1.879951 2.304028 
1 1 1  -34   13    2 o   3.0238   0.9550  -9.1164   12.787 -36.9730   22.154   4.8008   15.659   2.6452   1.2897   3.4025   1.4087 -0.7573102 1.909909 
1 1 1  -34   13    3 o   3.3252   0.9800  -2.1724   12.718 -38.4748   22.732   14.368   15.344   2.6675   1.3019   3.9830   1.4652 -1.315475 1.960066 
1 1 1  -34   13    4 o   7.9726   1.0147   61.751   15.151   98.383   26.706   44.367   18.398   9.6214   1.3878   6.3238   1.4807 3.297648 2.029467 
1 1 1  -34   13    5 f   10.680   0.8034  110.738   16.339  146.728   29.036   94.059   19.766   11.827   1.2275   9.5332   1.0367 2.293597 1.606711 
1 1 1  -34   13    6 o   8.1034   1.0633   75.775   15.158   61.162   27.291   82.295   18.229   7.2853   1.8650   8.9215   1.0216 -1.636195 2.126539 
1 1 1  -34   13    7 o   5.0076   1.1744   26.957   13.209   22.073   24.487   28.961   15.687   4.8850   1.8405   5.1302   1.4594 -0.2451653 2.348886 
1 1 1  -34   13    8 f   4.4441   1.0708   10.030   12.400   40.963   21.643  -5.0851   15.129   6.0214   1.7146   2.8668   1.2831 3.154572 2.141539 
1 1 1  -34   13    9 o   6.7598   1.0753   54.684   14.069   34.774   24.099   64.978   17.328   5.6142   1.8505   7.9055   1.0960 -2.291256 2.150659 
1 1 1  -34   13   10 o   10.074   0.8735  110.516   15.906   96.646   28.396  116.858   19.201   9.4817   1.4974   10.667   0.9000 -1.184803 1.747085 
1 1 1  -34   13   11 o   3.9872   1.0998   10.550   11.760   18.947   21.645   7.0328   14.008   4.5803   1.7293   3.3941   1.3592 1.186179 2.199517 
1 1 1  -34   13   12 o   5.6309   1.0532   40.771   13.997  -3.6495   28.869   54.422   16.004   4.0365   1.7917   7.2252   1.1075 -3.188634 2.106333 
1 1 1  -34   13   13 f   5.9958   1.1782   28.642   13.746   72.789   28.485   15.240   15.694   7.9403   1.8311   4.0514   1.4832 3.888864 2.356422 
1 1 1  -34   13   14 o   8.8448   1.0275   83.347   15.305   89.366   30.654   81.348   17.665   8.8292   1.7971   8.8604   0.9968 -0.3113747E-01 2.055014 
1 1 1  -34   13   15 o   3.9133   1.1155  -2.2213   12.013   31.086   26.083 -11.1876   13.533   5.3887   1.9200   2.4380   1.1360 2.950680 2.230941 
1 1 1  -34   13   16 o   4.6012   1.1940   15.092   12.582   36.225   26.608   9.0051   14.280   5.6765   1.9453   3.5260   1.3850 2.150429 2.387940 
1 1 1  -34   13   17 o   6.7601   1.1132   60.273   13.944   29.215   28.973   69.636   15.908   5.3311   2.0033   8.1891   0.9713 -2.857985 2.226329 
1 1 1  -34   13   18 o   11.284   0.8205  129.756   16.416  145.611   32.292  124.231   19.062   11.598   1.3922   10.971   0.8688 0.6267509 1.641017 
1 1 1  -34   13   19 f   16.450   0.6710  260.621   20.217  336.069   38.817  232.535   23.683   17.861   1.0867   15.039   0.7874 2.821372 1.341933 
1 1 1  -34   13   20 o   5.2168   1.1845   31.061   12.939   27.526   26.930   32.122   14.754   5.1072   1.9287   5.3264   1.3754 -0.2191844 2.368932 
1 1 1  -34   13   21 o   7.5295   1.0092   63.393   14.299   65.213   23.768   62.360   17.902   7.4417   1.6410   7.6172   1.1751 -0.1755123 2.018381 
1 1 1  -34   13   22 o   3.5575   1.0610   5.6776   12.587   6.7941   20.480   4.9998   15.957   3.7589   1.5872   3.3562   1.4082 0.4027209 2.121907 
1 1 1  -34   13   23 o   6.7403   1.0439   59.577   14.534   23.535   23.650   81.448   18.423   4.7346   1.8028   8.7460   1.0532 -4.011397 2.087867 
1 1 1  -34   13   24 o   3.9656   1.0153   14.534   11.513   25.725   15.128  -0.8663   17.746   4.7243   1.4565   3.2070   1.4150 1.517309 2.030693 
1 1 1  -34   13   25 o   11.119   0.6776  129.604   14.633  125.039   18.484  137.267   23.951   10.929   0.8456   11.308   1.0590 -0.3791313 1.355198 
1 1 1  -34   13   26 o   5.5283   1.0961   36.993   12.581   35.471   17.128   38.775   18.539   5.4222   1.5189   5.6345   1.5808 -0.2122483 2.192232 
1 1 1  -34   13   27 o   6.1255   0.9854   46.690   13.132   70.479   17.874   18.793   19.357   8.0236   1.1139   4.2273   1.6258 3.796225 1.970804 
1 1 1  -34   13   28 o   2.5261   0.8495 -18.2133   11.592  -6.1648   17.687 -27.2862   15.348   2.9335   1.3423   2.1187   1.0414 0.8148124 1.698921 
1 1 1  -34   13   29 o   5.5888   1.0855   38.555   12.448   45.534   19.023   33.330   16.462   6.0063   1.5671   5.1713   1.5024 0.8349566 2.170955 
1 1 1  -34   14    1 o   9.1926   0.8949   84.171   15.769  108.303   27.495   72.343   19.249   10.077   1.3643   8.3084   1.1584 1.768402 1.789721 
1 1 1  -34   14    2 o   13.357   0.7264  177.856   18.410  208.182   32.475  163.495   22.349   14.102   1.1514   12.613   0.8859 1.489223 1.452822 
1 1 1  -34   14    3 o   3.5808   0.9838   2.5891   12.712 -37.5763   22.505   21.407   15.405   2.6594   1.2974   4.5021   1.4792 -1.842630 1.967584 
1 1 1  -34   14    4 o   9.0972   0.8911   83.228   15.284   99.964   27.416   75.681   18.410   9.6659   1.4182   8.5284   1.0793 1.137495 1.782190 
1 1 1  -34   14    5 o   17.583   0.6782  312.299   22.518  339.663   39.545  299.168   27.393   18.059   1.0949   17.107   0.8006 0.9510632 1.356401 
1 1 1  -34   14    6 o   6.7578   1.1006   55.717   14.274   34.529   25.815   65.048   17.132   5.6097   1.9161   7.9059   1.0835 -2.296251 2.201190 
1 1 1  -34   14    7 o   8.4480   1.0305   82.655   14.979   66.038   27.272   89.834   17.924   7.5667   1.8235   9.3294   0.9606 -1.762684 2.061097 
1 1 1  -34   14    8 o   14.598   0.7315  224.009   19.720  212.951   34.875  229.206   23.910   14.223   1.2260   14.973   0.7984 -0.7502899 1.463063 
1 1 1  -34   14    9 o   3.0843   0.9581  -4.3054   12.047 -30.1002   22.170   6.5012   14.350   2.7842   1.3413   3.3844   1.3685 -0.6002283 1.916199 
1 1 1  -34   14   10 o   5.6104   1.1538   31.312   12.833   48.546   23.923   24.350   15.206   6.4903   1.7866   4.7304   1.4606 1.759861 2.307622 
1 1 1  -34   14   11 o   8.7634   0.9826   79.780   15.145   91.466   28.903   75.357   17.781   9.0137   1.6646   8.5131   1.0443 0.5005579 1.965110 
1 1 1  -34   14   12 o   5.8371   1.2250   32.456   13.462   54.979   28.351   25.900   15.297   6.8217   1.9687   4.8525   1.4583 1.969218 2.450006 
1 1 1  -34   14   13 o   13.457   0.7367  177.414   17.668  214.233   35.103  164.921   20.447   14.229   1.2335   12.686   0.8059 1.543099 1.473455 
1 1 1  -34   14   14 o   9.0801   0.9307   73.330   14.986  132.985   30.184   53.815   17.264   11.136   1.3552   7.0241   1.2759 4.111897 1.861344 
1 1 1  -34   14   15 o   13.846   0.7311  190.200   18.396  224.508   35.221  177.330   21.572   14.555   1.2099   13.137   0.8210 1.418217 1.462171 
1 1 1  -34   14   16 o   5.8854   1.1703   29.324   14.277   71.359   27.263   13.442   16.758   7.8123   1.7841   3.9585   1.5151 3.853851 2.340572 
1 1 1  -34   14   17 o   5.6740   1.2316   37.000   14.437   35.597   27.637   37.526   16.931   5.5978   1.9783   5.7501   1.4674 -0.1523614 2.463117 
1 1 1  -34   14   18 o   12.941   0.7867  175.565   18.803  182.034   33.934  172.699   22.588   12.974   1.3077   12.908   0.8749 0.6592369E-01 1.573423 
1 1 1  -34   14   19 o   7.4230   1.1748   58.779   16.815   96.140   28.550   38.933   20.808   9.1125   1.6262   5.7335   1.6958 3.379025 2.349505 
1 1 1  -34   14   20 o   8.3958   1.0930   79.041   17.251   87.295   29.014   74.527   21.455   8.5377   1.7577   8.2539   1.2997 0.2837582 2.186063 
1 1 1  -34   14   21 o   11.945   0.7971  154.033   18.865  143.324   27.944  163.002   25.572   11.495   1.2155   12.395   1.0316 -0.8998022 1.594198 
1 1 1  -34   14   22 o   5.2643   1.1905   31.975   14.194   41.019   21.632   25.137   18.809   5.8105   1.7315   4.7180   1.6345 1.092497 2.381100 
1 1 1  -34   14   23 o   4.0672   1.0776   13.832   13.310  -5.2627   20.461   27.837   17.524   3.2506   1.4702   4.8839   1.5760 -1.633304 2.155295 
1 1 1  -34   14   24 o   8.0709   0.9974   73.457   15.683   84.472   23.801   65.005   20.849   8.6657   1.3733   7.4761   1.4467 1.189599 1.994701 
1 1 1  -34   14   25 o   4.8665   1.0366   25.770   12.301   8.0255   16.865   45.940   17.982   3.5253   1.4609   6.2077   1.4709 -2.682364 2.073114 
1 1 1  -34   14   26 o   7.4125   0.9064   63.313   12.871   50.089   18.426   75.916   17.988   6.4746   1.4580   8.3504   1.0771 -1.875732 1.812709 
1 1 1  -34   14   27 o   4.6276   1.0499   25.164   11.256   33.335   16.439   17.952   15.445   5.2184   1.4971   4.0368   1.4723 1.181591 2.099766 
1 1 1  -34   14   28 o   3.3937   0.9989   7.9054   11.212   3.8069   17.815   10.594   14.428   3.3172   1.4417   3.4701   1.3829 -0.1529667 1.997707 
1 1 1  -34   15    1 o   12.229   0.7661  152.189   17.651  169.079   31.246  144.273   21.392   12.633   1.2367   11.825   0.9045 0.8083305 1.532141 
1 1 1  -34   15    2 f   3.7683   1.1192   2.8562   13.226   15.670   24.370  -2.4940   15.747   4.5083   1.7970   3.0283   1.3347 1.480013 2.238480 
1 1 1  -34   15    3 o   11.320   0.8070  135.627   16.881  131.100   29.910  137.742   20.449   11.074   1.3504   11.567   0.8840 -0.4924984 1.614028 
1 1 1  -34   15    4 o   9.7360   0.8757   99.946   15.930  101.061   27.979   99.412   19.377   9.6801   1.4452   9.7920   0.9894 -0.1119146 1.751435 
1 1 1  -34   15    5 o   5.5381   1.1569   34.763   13.076   31.309   24.428   36.150   15.480   5.3676   1.8625   5.7087   1.3727 -0.3411188 2.313729 
1 1 1  -34   15    6 o   8.1793   1.0358   76.205   14.996   65.671   26.733   81.042   18.114   7.5287   1.7998   8.8298   1.0257 -1.301135 2.071573 
1 1 1  -34   15    7 f   6.1621   1.0364   49.218   14.182   9.2561   25.217   67.705   17.152   4.2658   1.7786   8.0583   1.0642 -3.792576 2.072710 
1 1 1  -34   15    8 o   3.7178   1.0861   7.2608   12.257   5.9951   22.641   7.7854   14.578   3.9618   1.6707   3.4738   1.3882 0.4879720 2.172151 
1 1 1  -34   15    9 o   12.905   0.7170  161.121   17.541  212.357   31.501  138.093   21.119   14.242   1.1059   11.568   0.9128 2.674329 1.433974 
1 1 1  -34   15   10 f   3.2256   1.0053  -1.0818   11.582  -3.2177   21.801  -0.2420   13.670   3.5213   1.5603   2.9300   1.2681 0.5913782 2.010631 
1 1 1  -34   15   11 o   6.4901   1.1172   36.322   13.490   81.850   27.310   21.629   15.514   8.4803   1.6696   4.5000   1.4848 3.980330 2.234335 
1 1 1  -34   15   12 o   5.9564   1.2169   31.305   15.128   70.539   28.394   15.754   17.876   7.7414   1.8576   4.1715   1.5724 3.569856 2.433719 
1 1 1  -34   15   13 o   9.4091   0.9658   90.382   16.850  109.534   31.221   82.511   20.015   9.9679   1.5661   8.8504   1.1307 1.117500 1.931612 
1 1 1  -34   15   14 o   5.6456   1.2309   37.063   14.636   32.028   27.761   39.001   17.225   5.4218   1.9744   5.8693   1.4704 -0.4474998 2.461805 
1 1 1  -34   15   15 o   8.6088   1.1143   84.458   17.879   79.442   29.566   87.351   22.449   8.1802   1.8505   9.0374   1.2420 -0.8572416 2.228627 
1 1 1  -34   15   16 o   18.741   0.7588  368.977   28.153  381.422   43.241  359.821   37.091   18.951   1.1409   18.532   1.0007 0.4192448 1.517577 
1 1 1  -34   15   17 o   5.8533   1.3159   39.823   16.427   45.198   29.637   37.440   19.736   6.0609   2.0531   5.6457   1.6464 0.4151964 2.631709 
1 1 1  -34   15   18 o   10.157   0.9470  113.023   18.591  114.262   30.352  112.280   23.519   10.081   1.5054   10.232   1.1493 -0.1508226 1.893924 
1 1 1  -34   15   19 o   6.3047   1.2354   47.093   15.403   51.812   27.185   44.862   18.694   6.4160   1.9477   6.1933   1.5204 0.2226677 2.470868 
1 1 1  -34   15   20 o   3.3678   1.0505  -3.4327   13.344   9.4747   22.457 -10.4764   16.590   3.9908   1.6724   2.7448   1.2717 1.246063 2.100993 
1 1 1  -34   15   21 o   3.2696   1.0184  -0.6685   12.747   2.1143   19.883  -2.6103   16.609   3.4986   1.5218   3.0407   1.3538 0.4579098 2.036848 
1 1 1  -34   15   22 o   6.9778   0.9838   53.859   13.052   69.362   20.938   44.005   16.693   7.7841   1.3962   6.1715   1.3863 1.612576 1.967523 
1 1 1  -34   15   23 o   5.4873   1.1671   36.813   13.655   36.030   22.283   37.284   17.279   5.3906   1.7795   5.5840   1.5106 -0.1934500 2.334222 
1 1 1  -34   15   24 o   3.3588   0.9933   1.0759   13.321 -53.8826   28.060   17.065   15.135   2.7199   1.3498   3.9977   1.4575 -1.277827 1.986576 
1 1 1  -34   15   25 o   3.1081   0.8968  -6.0070   10.724   19.714   15.653 -28.7617   14.723   4.1873   1.4879   2.0289   1.0016 2.158362 1.793593 
1 1 1  -34   15   26 o   8.6797   0.7579   82.491   13.139   87.281   18.614   77.735   18.548   8.9532   1.0395   8.4061   1.1033 0.5470419 1.515858 
1 1 1  -34   15   27 o   4.5638   1.0744   25.179   11.704   18.763   16.344   31.932   16.767   4.0776   1.5100   5.0500   1.5289 -0.9724722 2.148851 
1 1 1  -34   16    1 o   6.7113   1.0382   60.405   14.673   14.746   25.350   83.409   17.994   4.4809   1.8164   8.9418   1.0062 -4.460904 2.076466 
1 1 1  -34   16    2 o   8.5628   1.0445   84.530   15.591   72.225   28.160   89.970   18.723   7.8365   1.8299   9.2891   1.0078 -1.452634 2.089056 
1 1 1  -34   16    3 o   5.0420   1.1534   23.528   13.145   44.484   22.879   13.201   16.061   6.1769   1.7643   3.9070   1.4861 2.269886 2.306791 
1 1 1  -34   16    4 o   6.5483   1.0463   56.580   13.609   21.747   24.999   71.251   16.224   4.8180   1.8489   8.2786   0.9799 -3.460516 2.092515 
1 1 1  -34   16    5 f   3.0049   0.9495  -5.6642   12.013 -25.5325   21.339   3.5534   14.535   2.7999   1.3402   3.2099   1.3453 -0.4099600 1.898961 
1 1 1  -34   16    6 o   3.7801   1.0120   10.047   12.117 -19.6625   22.599   22.033   14.354   3.0577   1.4387   4.5024   1.4236 -1.444698 2.023942 
1 1 1  -34   16    7 o   9.9168   0.8700  101.054   16.806  119.991   27.826   90.179   21.086   10.582   1.3147   9.2511   1.1397 1.331312 1.739938 
1 1 1  -34   16    8 o   3.7426   1.0883   8.0511   12.621   4.9358   21.990   9.5813   15.412   3.8511   1.6364   3.6342   1.4352 0.2169249 2.176617 
1 1 1  -34   16    9 o   11.184   0.8046  132.909   17.345  127.735   28.200  136.058   21.998   10.925   1.2906   11.444   0.9611 -0.5188007 1.609204 
1 1 1  -34   16   10 o   16.464   0.7525  283.504   24.635  290.770   37.038  277.738   32.991   16.616   1.1146   16.312   1.0112 0.3036022 1.504942 
1 1 1  -34   16   11 o   3.3741   1.0322  -3.6781   14.086 -29.4069   23.165   11.415   17.742   2.8614   1.3766   3.8868   1.5384 -1.025336 2.064369 
1 1 1  -34   16   12 o   4.3760   1.2159   13.398   14.512   27.011   26.642   7.6544   17.305   5.1108   1.9209   3.6411   1.4913 1.469723 2.431858 
1 1 1  -34   16   13 f   4.1096   1.1923   11.135   15.020   11.022   26.026   11.192   18.393   4.3205   1.8046   3.8987   1.5588 0.4217763 2.384662 
1 1 1  -34   16   14 o   7.3127   1.1893   58.904   16.356   78.008   28.393   49.417   20.009   8.0886   1.8014   6.5367   1.5534 1.551850 2.378657 
1 1 1  -34   16   15 f   12.388   0.9021  173.303   21.066  138.694   33.548  195.833   27.068   11.131   1.5070   13.645   0.9918 -2.514744 1.804136 
1 1 1  -34   16   16 o   5.2229   1.2402   32.556   15.480   22.385   26.718   37.696   18.993   4.7948   1.8909   5.6510   1.6052 -0.8561602 2.480390 
1 1 1  -34   16   17 o   4.8254   1.1548   27.526   13.660   10.991   26.173   33.717   16.015   4.2572   1.7958   5.3936   1.4523 -1.136435 2.309570 
1 1 1  -34   16   18 o   4.7337   1.0908   26.700   13.527  -2.0933   25.643   37.801   15.922   3.7387   1.6721   5.7287   1.4012 -1.989991 2.181594 
1 1 1  -34   16   19 f   5.1124   1.2216   26.258   13.647   44.820   26.154   19.313   15.998   5.9782   1.9249   4.2467   1.5047 1.731575 2.443248 
1 1 1  -34   16   20 o   6.1728   1.1986   43.679   14.134   54.091   26.665   39.611   16.668   6.5174   1.9175   5.8282   1.4386 0.6892400 2.397173 
1 1 1  -34   16   21 o   4.4960   0.9449   20.884   12.133 -12.7805   19.430   42.401   15.533   2.9082   1.3571   6.0839   1.3150 -3.175664 1.889701 
1 1 1  -34   16   22 o   5.7896   1.1218   39.973   12.947   44.273   21.883   37.657   16.059   5.9348   1.7345   5.6445   1.4230 0.2903271 2.243514 
1 1 1  -34   16   23 o   5.1098   1.2962   24.690   14.165   53.380   31.688   17.525   15.836   6.1747   2.1225   4.0448   1.4885 2.129944 2.592397 
1 1 1  -34   16   24 o   3.8657   1.1737   7.9013   13.564   16.499   29.974   5.6873   15.210   4.4626   1.9037   3.2688   1.3734 1.193780 2.347403 
1 1 1  -34   16   25 o   6.1204   1.0526   57.304   15.001   3.7276   31.396   73.155   17.077   4.0543   1.8286   8.1864   1.0430 -4.132136 2.105159 
1 1 1  -34   16   26 o   4.3015   1.0027   18.861   11.732   38.193   16.708   0.0613   16.476   5.5488   1.4788   3.0542   1.3547 2.494531 2.005497 
1 1 1  -34   17    1 o   3.6340   1.0681   7.1477   12.508   0.5492   21.884   10.349   15.244   3.6250   1.5862   3.6430   1.4310 -0.1797152E-01 2.136284 
1 1 1  -34   17    2 o   3.2271   0.9929  -5.0798   13.288 -29.4873   21.317   10.431   16.994   2.6897   1.3006   3.7646   1.5006 -1.074888 1.985766 
1 1 1  -34   17    3 o   6.2519   1.1824   47.873   15.181   34.928   25.678   54.829   18.823   5.5103   1.9097   6.9935   1.3947 -1.483157 2.364756 
1 1 1  -34   17    4 o   3.8473   1.0540   8.6114   13.360 -17.5089   22.207   23.428   16.725   3.0650   1.4370   4.6295   1.5423 -1.564550 2.107999 
1 1 1  -34   17    5 o   7.2752   1.0906   68.019   15.720   30.626   25.573   90.733   19.931   5.2698   1.8987   9.2806   1.0738 -4.010845 2.181261 
1 1 1  -34   17    6 o   5.5977   1.0843   27.906   15.436   69.833   23.625  -3.3268   20.391   7.8211   1.5650   3.3742   1.5013 4.446945 2.168691 
1 1 1  -34   17    7 o   9.4467   0.9869   94.368   17.461  139.558   27.463   63.703   22.623   11.435   1.2008   7.4583   1.5665 3.976813 1.973767 
1 1 1  -34   17    8 o   3.8040   1.0897   6.6310   13.842  -8.2826   20.307   19.574   18.918   3.1852   1.4501   4.4227   1.6270 -1.237488 2.179405 
1 1 1  -34   17    9 o   2.2956   0.7939 -32.0841   12.434 -50.3359   19.449 -19.4668   16.171   2.1461   1.0742   2.4450   1.1694 -0.2988601 1.587881 
1 1 1  -34   17   10 o   4.8081   1.1761   24.853   14.740   9.7746   22.638   35.951   19.421   4.0636   1.6890   5.5525   1.6372 -1.488923 2.352269 
1 1 1  -34   17   11 f   4.7815   1.2117   15.649   15.357   47.367   26.462  -0.4586   18.858   6.2157   1.9280   3.3473   1.4684 2.868413 2.423487 
1 1 1  -34   17   12 o   2.6495   0.9161 -39.5721   13.128  -5.3324   24.241 -53.7826   15.617   3.5615   1.6065   1.7375   0.8809 1.823931 1.832211 
1 1 1  -34   17   13 o   7.0725   1.1762   56.656   15.146   66.593   28.475   52.734   17.887   7.3133   1.9217   6.8317   1.3569 0.4816365 2.352499 
1 1 1  -34   17   14 o   8.9594   1.0182   88.379   16.180   95.869   29.907   85.279   19.239   8.9717   1.7294   8.9472   1.0751 0.2453995E-01 2.036369 
1 1 1  -34   17   15 o   4.7504   1.2029   23.162   13.120   30.356   25.926   20.686   15.211   5.1615   1.9037   4.3394   1.4709 0.8220353 2.405740 
1 1 1  -34   17   16 o   8.0787   1.0547   73.146   15.086   78.166   28.159   71.125   17.867   8.0039   1.8024   8.1534   1.0957 -0.1495495 2.109337 
1 1 1  -34   17   17 o   2.9468   0.9795 -10.8155   12.599 -17.9354   26.180  -8.6694   14.373   3.3093   1.5543   2.5843   1.1926 0.7249286 1.959082 
1 1 1  -34   17   18 o   5.4930   1.1913   37.256   14.001   30.067   26.299   40.100   16.539   5.1129   1.9111   5.8732   1.4230 -0.7603664 2.382651 
1 1 1  -34   17   19 o   5.1038   1.0361   33.359   13.560  -2.1261   24.450   49.120   16.295   3.6258   1.6264   6.5818   1.2840 -2.956033 2.072119 
1 1 1  -34   17   20 o   11.306   0.8232  137.259   17.110  146.463   31.223  133.309   20.455   11.384   1.3714   11.228   0.9109 0.1558132 1.646350 
1 1 1  -34   17   21 o   3.2587   1.0020   2.6615   11.778   0.0000   20.108   4.0517   14.533   3.3740   1.4966   3.1434   1.3327 0.2306235 2.003953 
1 1 1  -34   17   22 o   3.9849   1.0772   16.076   12.326   5.9148   20.707   21.653   15.340   3.6409   1.5683   4.3290   1.4770 -0.6880679 2.154364 
1 1 1  -34   17   23 o   3.6168   1.1260   5.4075   13.186   1.6144   30.522   6.2779   14.621   3.9808   1.7985   3.2528   1.3551 0.7279263 2.251903 
1 1 1  -34   17   24 o   5.7950   1.2912   38.039   14.425   63.313   31.163   31.147   16.273   6.5736   2.0996   5.0165   1.5034 1.557109 2.582325 
1 1 1  -34   17   25 o   6.4250   1.2892   52.362   15.724   65.501   31.592   48.035   18.128   6.6113   2.1143   6.2386   1.4760 0.3726711 2.578477 
1 1 1  -34   18    1 o   6.2740   1.7719   47.998   23.212   0.0000   0.0000   47.998   23.212  ?   ?    6.2740   1.7719      ?      ? 
1 1 1  -34   18    2 o   5.5947   1.7089   37.433   20.881   0.0000   0.0000   37.433   20.881  ?   ?    5.5947   1.7089      ?      ? 
1 1 1  -34   18    3 o   7.3819   1.2581   65.039   17.891   70.309   29.466   61.961   22.517   7.4945   1.9479   7.2694   1.5928 0.2250476 2.516200 
1 1 1  -34   18    4 o   8.2619   1.1551   74.095   18.380  109.628   30.429   53.683   23.063   9.8418   1.5459   6.6821   1.7166 3.159646 2.310102 
1 1 1  -34   18    5 o   6.3673   1.3097   47.622   17.127   60.035   28.770   40.808   21.316   6.9003   1.9808   5.8342   1.7138 1.066055 2.619323 
1 1 1  -34   18    6 o   6.5360   1.2187   51.106   16.050   54.274   24.406   48.691   21.304   6.6757   1.7909   6.3963   1.6533 0.2793627 2.437348 
1 1 1  -34   18    7 o   3.0514   0.9893  -9.7210   13.423  -3.3335   21.025 -14.1158   17.440   3.3883   1.5148   2.7144   1.2729 0.6738219 1.978607 
1 1 1  -34   18    8 o   7.8424   1.0843   79.070   15.857   42.828   25.682  101.398   20.158   5.9000   1.9083   9.7849   1.0300 -3.884977 2.168552 
1 1 1  -34   18    9 o   4.5702   1.1562   22.863   13.627   13.777   22.758   27.941   17.014   4.2176   1.7168   4.9227   1.5491 -0.7050691 2.312415 
1 1 1  -34   18   10 o   4.0100   1.0870   7.3172   12.825   31.180   21.430  -5.9981   16.008   5.1634   1.7458   2.8566   1.2955 2.306753 2.173978 
1 1 1  -34   18   11 o   5.1238   1.1013   33.374   13.493   6.5063   26.410   42.864   15.696   4.0923   1.7669   6.1553   1.3149 -2.063024 2.202527 
1 1 1  -34   18   12 o   6.2617   1.1454   49.377   14.350   35.998   25.419   55.636   17.386   5.4713   1.8998   7.0520   1.2798 -1.580688 2.290701 
1 1 1  -34   18   13 o   4.4028   1.1892   8.3240   13.794   42.609   27.488  -3.2151   15.947   5.8448   1.9773   2.9607   1.3218 2.884116 2.378366 
1 1 1  -34   18   14 o   2.8532   0.9474 -11.6896   12.593 -24.8186   24.566  -7.0100   14.666   3.0273   1.4460   2.6790   1.2246 0.3482590 1.894881 
1 1 1  -34   18   15 o   4.3015   1.1225   6.0469   12.785   43.793   24.973  -7.3605   14.883   5.9187   1.8784   2.6844   1.2294 3.234270 2.244952 
1 1 1  -34   18   16 o   6.4624   1.1872   47.818   14.374   59.240   26.962   43.282   16.990   6.8216   1.9038   6.1033   1.4188 0.7182651 2.374303 
1 1 1  -34   18   17 o   11.746   0.8595  152.029   17.868  148.938   33.817  153.225   21.046   11.410   1.4820   12.081   0.8710 -0.6717529 1.718973 
1 1 1  -34   18   18 o   15.918   0.6992  259.871   20.971  303.729   37.446  239.830   25.313   16.714   1.1202   15.122   0.8369 1.591175 1.398337 
1 1 1  -34   18   19 o   8.1538   0.9662   70.306   14.730   97.016   26.354   58.170   17.764   9.1803   1.4353   7.1272   1.2938 2.053053 1.932407 
1 1 1  -34   18   20 o   3.6572   1.0937   8.2079   12.662   7.5471   24.374   8.4521   14.818   3.9089   1.6926   3.4054   1.3857 0.5035424 2.187462 
1 1 1  -34   18   21 o   4.6504   1.1458   24.774   12.617   31.401   21.346   21.215   15.643   5.0124   1.7409   4.2884   1.4903 0.7239637 2.291687 
1 1 1  -34   18   22 o   3.1699   1.0427  -4.5548   12.678  -8.6776   29.732  -3.6385   14.016   3.6389   1.6917   2.7008   1.2196 0.9380918 2.085492 
1 1 1  -34   18   23 o   6.8983   1.2035   66.936   15.731   48.854   32.779   72.346   17.930   5.7284   2.1351   8.0682   1.1112 -2.339743 2.406902 
1 1 1  -34   19    1 o   3.3303   1.4528   1.0029   18.232   0.0000   0.0000   1.0029   18.232  ?   ?    3.3303   1.4528      ?      ? 
1 1 1  -34   19    2 f   3.2615   1.4354  -0.4932   18.151   0.0000   0.0000  -0.4932   18.151  ?   ?    3.2615   1.4354      ?      ? 
1 1 1  -34   19    3 o   10.105   1.0287  108.470   20.791   0.0000   0.0000  108.470   20.791  ?   ?    10.105   1.0287      ?      ? 
1 1 1  -34   19    4 o   5.0012   1.5573   29.140   17.245   0.0000   0.0000   29.140   17.245  ?   ?    5.0012   1.5573      ?      ? 
1 1 1  -34   19    5 o   6.2176   1.4774   45.009   18.101   0.0000   0.0000   45.009   18.101  ?   ?    6.2176   1.4774      ?      ? 
1 1 1  -34   19    6 o   7.1771   1.3387   58.192   18.509   0.0000   0.0000   58.192   18.509  ?   ?    7.1771   1.3387      ?      ? 
1 1 1  -34   19    7 o   8.2746   1.1164   80.147   16.290   77.267   30.193   81.330   19.348   7.8401   1.9369   8.7090   1.1108 -0.8689189 2.232788 
1 1 1  -34   19    8 o   7.0580   1.1852   52.100   15.414   84.648   29.125   39.437   18.167   8.3350   1.7998   5.7811   1.5426 2.553837 2.370431 
1 1 1  -34   19    9 o   5.7675   1.1631   44.105   15.186   16.663   28.807   54.667   17.871   4.5852   1.9055   6.9499   1.3342 -2.364762 2.326162 
1 1 1  -34   19   10 o   4.4923   1.2142   16.759   13.803   33.086   26.777   10.851   16.108   5.2969   1.9376   3.6877   1.4638 1.609235 2.428366 
1 1 1  -34   19   11 o   6.2992   1.1452   38.045   14.317   80.912   26.805   20.935   16.935   8.2175   1.6874   4.3808   1.5486 3.836708 2.290305 
1 1 1  -34   19   12 o   8.3481   1.0509   78.037   15.551   85.057   28.931   75.184   18.441   8.3336   1.7893   8.3626   1.1026 -0.2903366E-01 2.101711 
1 1 1  -34   19   13 o   12.260   0.8054  154.378   18.149  184.771   34.065  142.331   21.446   12.899   1.3204   11.621   0.9227 1.278384 1.610883 
1 1 1  -34   19   14 o   3.4637   1.0588   4.3134   12.504  -1.5979   24.070   6.4980   14.633   3.6157   1.6183   3.3117   1.3656 0.3040135 2.117523 
1 1 1  -34   19   15 o   3.3929   1.0124   3.7707   12.634 -24.4823   24.498   14.006   14.745   2.9990   1.4357   3.7868   1.4279 -0.7878046 2.024842 
1 1 1  -34   19   16 o   6.4904   1.1170   41.747   14.427   88.574   26.432   21.875   17.219   8.5838   1.5985   4.3969   1.5607 4.186948 2.234033 
1 1 1  -34   19   17 o   3.4591   1.0821   2.1602   12.749   4.2931   26.482   1.5167   14.546   3.9073   1.7260   3.0109   1.3056 0.8963923 2.164220 
1 1 1  -34   19   18 o   7.6118   1.1293   70.702   15.024   68.690   29.308   71.419   17.498   7.1269   1.9834   8.0968   1.0805 -0.9698772 2.258657 
1 1 1  -34   19   19 o   6.9194   1.1301   63.846   14.882   44.886   27.537   71.669   17.688   5.7476   1.9784   8.0912   1.0930 -2.343624 2.260285 
1 1 1  -34   19   20 o   10.205   0.8300  103.126   15.845  158.836   29.526   80.591   18.779   11.855   1.2453   8.5551   1.0975 3.299747 1.659927 
1 1 1  -34   19   21 o   4.5710   1.2532   21.369   13.686   35.514   31.078   17.966   15.244   5.1427   2.0358   3.9993   1.4621 1.143407 2.506448 
1 1 1  -34   19   22 o   11.477   0.8509  128.666   17.528  202.534   35.714  105.228   20.118   13.160   1.3569   9.7936   1.0271 3.366291 1.701831 
1 1 1  -34   20    1 o   3.6605   1.0543   6.8469   13.731 -26.8521   25.995   19.888   16.171   3.0623   1.4694   4.2586   1.5124 -1.196299 2.108642 
1 1 1  -34   20    2 o   5.6324   1.2412   28.865   15.070   69.626   29.056   13.866   17.626   7.3407   1.9472   3.9242   1.5396 3.416495 2.482307 
1 1 1  -34   20    3 o   3.2378   1.0421  -3.9472   13.661 -16.1599   27.041   0.2378   15.829   3.3901   1.5882   3.0855   1.3496 0.3046463 2.084178 
1 1 1  -34   20    4 o   3.3768   1.0606  -0.3259   13.915 -12.8604   25.540   4.9655   16.594   3.3766   1.5691   3.3770   1.4275 -0.4162788E-03 2.121285 
1 1 1  -34   20    5 o   9.1231   1.0751  100.220   16.751   86.129   30.803  106.136   19.960   8.2581   1.9040   9.9880   0.9992 -1.729922 2.150233 
1 1 1  -34   20    6 o   8.5205   1.1193   78.423   19.074   0.0000   0.0000   78.423   19.074  ?   ?    8.5205   1.1193      ?      ? 
1 1 1  -34   20    7 o   6.9335   1.3606   55.077   18.193   0.0000   0.0000   55.077   18.193  ?   ?    6.9335   1.3606      ?      ? 
1 1 1  -34   20    8 o   6.4960   1.4070   48.953   17.751   0.0000   0.0000   48.953   17.751  ?   ?    6.4960   1.4070      ?      ? 
1 1 1  -34   20    9 o   8.9554   1.0743   86.287   19.241   0.0000   0.0000   86.287   19.241  ?   ?    8.9554   1.0743      ?      ? 
1 1 1  -34   20   10 o   6.6332   1.3094   50.252   16.754   0.0000   0.0000   50.252   16.754  ?   ?    6.6332   1.3094      ?      ? 
1 1 1  -34   20   11 o   9.2403   1.0357   91.682   19.140   0.0000   0.0000   91.682   19.140  ?   ?    9.2403   1.0357      ?      ? 
1 1 1  -34   20   12 f   3.9690   1.4525   16.546   15.050   0.0000   0.0000   16.546   15.050  ?   ?    3.9690   1.4525      ?      ? 
1 1 1  -34   20   13 o   6.3351   1.1888   47.139   14.256   58.545   26.590   42.538   16.888   6.6788   1.9001   5.9915   1.4293 0.6873827 2.377660 
1 1 1  -34   20   14 o   3.2038   0.9664   0.0328   12.376 -34.4022   23.414   13.383   14.579   2.6946   1.3165   3.7130   1.4150 -1.018419 1.932723 
1 1 1  -34   20   15 o   5.4446   1.1585   38.195   13.485   29.545   25.351   41.608   15.925   4.9441   1.8703   5.9452   1.3678 -1.001088 2.317071 
1 1 1  -34   20   16 o   5.7210   0.9982   45.921   14.144   0.0003   26.011   65.201   16.854   3.7184   1.6719   7.7237   1.0911 -4.005309 1.996451 
1 1 1  -34   20   17 o   6.2370   1.1789   44.515   13.851   63.911   26.267   37.044   16.301   6.9465   1.8555   5.5276   1.4548 1.418922 2.357813 
1 1 1  -34   20   18 o   10.650   0.8298  122.490   16.325  138.662   29.907  115.627   19.484   10.932   1.3679   10.368   0.9396 0.5638514 1.659521 
1 1 1  -34   20   19 o   3.5303   1.0381   8.7111   12.487 -10.3722   24.005   15.790   14.621   3.2348   1.5092   3.8257   1.4259 -0.5909243 2.076286 
1 1 1  -34   20   20 o   5.4111   0.9894   40.904   14.286  -6.5901   26.332   60.715   17.007   3.4697   1.6057   7.3524   1.1566 -3.882765 1.978848 
1 1 1  -34   21    1 o   13.690   0.7972  204.013   20.283  209.109   35.937  201.631   24.571   13.588   1.3224   13.791   0.8908 -0.2028208 1.594433 
1 1 1  -34   21    2 o   7.1291   1.1662   65.087   15.654   54.447   28.681   69.603   18.683   6.3180   2.0139   7.9402   1.1765 -1.622255 2.332311 
1 1 1  -34   21    3 o   14.468   0.8096  230.685   21.383  226.350   38.578  232.608   25.691   14.094   1.3686   14.843   0.8654 -0.7494230 1.619288 
1 1 1  -34   21    4 o   4.3906   1.1997   10.443   13.873   43.968   27.873  -0.5976   15.996   5.7465   1.9898   3.0348   1.3410 2.711683 2.399451 
1 1 1  -34   21    5 o   6.0525   1.1925   50.100   15.303   29.888   29.690   57.413   17.858   5.0403   1.9916   7.0646   1.3122 -2.024308 2.385005 
1 1 1  -34   21    6 f   5.8350   1.2098   45.483   14.949   31.204   29.780   50.293   17.285   5.1002   2.0011   6.5698   1.3603 -1.469590 2.419695 
1 1 1  -34   21    7 o   5.6917   1.1836   30.535   14.198   71.753   27.061   14.879   16.678   7.4785   1.8253   3.9050   1.5071 3.573477 2.367112 
1 1 1  -34   21    8 o   5.1963   1.2369   31.826   14.021   38.785   27.088   29.279   16.387   5.4611   1.9555   4.9315   1.5151 0.5296206 2.473789 
1 1 1  -34   21    9 o   3.4892   1.0764   4.0605   12.771   3.9580   24.984   4.0968   14.859   3.8121   1.6806   3.1663   1.3453 0.6457484 2.152737 
1 1 1  -34   21   10 o   5.0053   1.1899   22.356   13.285   54.472   26.104   11.131   15.433   6.4056   1.9005   3.6051   1.4322 2.800465 2.379775 
1 1 1  -34   21   11 o   5.9932   1.5779   44.265   19.173   0.0000   0.0000   44.265   19.173  ?   ?    5.9932   1.5779      ?      ? 
1 1 1  -34   21   12 o   4.6731   1.1398   26.472   14.564   2.6197   25.464   38.068   17.755   3.7769   1.6793   5.5693   1.5416 -1.792366 2.279542 
1 1 1  -34   21   13 o   5.8757   1.1558   34.841   15.264   78.925   26.255   12.333   18.760   7.9235   1.7071   3.8279   1.5585 4.095647 2.311574 
1 1 1  -34   21   14 o   4.8764   1.2373   27.391   14.737   39.266   25.277   21.276   18.138   5.4339   1.8941   4.3190   1.5924 1.114946 2.474549 
1 1 1  -34   21   15 o   6.2078   1.1500   42.554   15.376   83.464   25.759   19.905   19.166   8.1779   1.6321   4.2377   1.6206 3.940234 2.300032 
1 1 1  -34   21   16 o   3.8532   1.0994   14.104   12.623   7.4861   23.798   16.695   14.890   3.8057   1.6600   3.9008   1.4419 -0.9507656E-01 2.198799 
1 1 1  -34   21   17 o   8.7319   1.0641   84.149   18.584   0.0000   0.0000   84.149   18.584  ?   ?    8.7319   1.0641      ?      ? 
1 1 1  -34   22    1 o   5.6998   1.2793   40.158   15.036   51.708   29.174   35.980   17.546   6.0285   2.0370   5.3711   1.5484 0.6574345 2.558695 
1 1 1  -34   22    2 o   3.2598   1.0336  -0.5288   13.547 -13.0169   25.026   4.6471   16.112   3.2572   1.5266   3.2623   1.3938 -0.5048990E-02 2.067137 
1 1 1  -34   22    3 o   5.0177   1.1567   33.209   14.636   11.329   26.569   42.741   17.536   4.1157   1.7746   5.9198   1.4840 -1.804127 2.313354 
1 1 1  -34   22    4 o   2.8256   0.9517 -17.4811   12.867  -4.5482   23.975 -22.7136   15.250   3.4381   1.5692   2.2132   1.0771 1.224876 1.903324 
1 1 1  -34   22    5 o   4.6239   1.2264   22.965   14.307   34.130   26.175   18.208   17.085   5.1483   1.9101   4.0995   1.5388 1.048833 2.452784 
1 1 1  -34   22    6 o   4.6168   1.2192   23.071   14.024   33.201   26.037   18.930   16.645   5.0986   1.9024   4.1351   1.5253 0.9634743 2.438368 
1 1 1  -34   22    7 o   4.0598   1.1194   2.1694   12.865   42.531   25.587 -11.4861   14.883   5.6247   1.9076   2.4948   1.1718 3.129853 2.238801 
1 1 1  -34   22    8 o   3.3721   1.0824  -3.1836   13.058   9.2132   27.806  -6.6907   14.790   4.0890   1.7886   2.6552   1.2196 1.433814 2.164860 
1 1 1  -34   22    9 o   8.2259   1.0216   70.845   15.311  107.936   29.301   56.915   17.957   9.4857   1.5445   6.9661   1.3375 2.519614 2.043130 
1 1 1  -34   22   10 o   6.4883   1.0515   51.829   13.909   36.438   19.892   66.551   19.455   5.3291   1.6747   7.6474   1.2720 -2.318246 2.102987 
1 1 1  -34   22   11 o   2.7338   0.8961 -13.0409   11.880   2.0249   17.863 -24.9889   15.907   3.2504   1.4274   2.2172   1.0836 1.033275 1.792113 
1 1 1  -34   22   12 o   7.1106   1.0235   63.510   14.501   92.056   20.354   34.084   20.665   9.1000   1.1183   5.1211   1.7145 3.978866 2.046989 
1 1 1  -34   22   13 o   3.3636   0.9237   1.0671   11.473 -28.7010   17.357   24.167   15.290   2.2683   1.1134   4.4590   1.4742 -2.190688 1.847379 
1 1 1  -34   22   14 o   7.2047   0.9937   64.224   13.811   83.002   19.018   43.273   20.088   8.6422   1.1003   5.7673   1.6551 2.874881 1.987454 
1 1 1  -34   23    3 o   5.4992   1.2232   40.628   14.497   36.002   28.505   42.242   16.837   5.1378   1.9737   5.8605   1.4455 -0.7227645 2.446391 
1 1 1  -34   23    4 o   6.0517   1.2149   49.712   14.827   43.598   29.049   51.867   17.243   5.5135   2.0179   6.5898   1.3536 -1.076273 2.429823 
1 1 1  -34   23    5 f   4.2798   1.1607   21.354   13.874   8.0365   27.823   25.761   16.006   3.9869   1.7648   4.5728   1.5081 -0.5858765 2.321398 
1 1 1  -34   23    6 f   3.6152   1.0819   9.1248   13.336 -10.4016   27.602   15.071   15.231   3.4414   1.6098   3.7890   1.4458 -0.3475652 2.163729 
1 1 1  -34   23    7 o   11.025   0.8641  133.393   17.409  150.897   32.416  126.298   20.638   11.257   1.4398   10.794   0.9560 0.4637890 1.728283 
1 1 1  -34   23    8 o   11.609   0.8379  147.829   17.787  163.437   32.921  141.394   21.139   11.768   1.3988   11.450   0.9231 0.3177671 1.675888 
1 1 1  -33    0    1 o   2.6239   1.7516  -7.3977   25.144  -7.3977   25.144   0.0000   0.0000   2.6239   1.7516   2.6239   1.7516 -0.000000 0.000000 
1 1 1  -33    0    2 o   2.0565   1.4382 -21.3763   21.934 -21.3763   21.934   0.0000   0.0000   2.0565   1.4382   2.0565   1.4382 -0.000000 0.000000 
1 1 1  -33    0    3 o   3.7821   2.1640   19.534   25.850   19.534   25.850   0.0000   0.0000   3.7821   2.1640   3.7821   2.1640 -0.000000 0.000000 
1 1 1  -33    0    4 o   15.696   1.2215  253.746   37.813  253.746   37.813   0.0000   0.0000   15.696   1.2215   15.696   1.2215 -0.000000 0.000000 
1 1 1  -33    0    5 o   28.187   1.1331  806.641   63.643  806.641   63.643   0.0000   0.0000   28.187   1.1331   28.187   1.1331 -0.000000 0.000000 
1 1 1  -33    0    6 o   16.471   1.1947  278.629   38.879  278.629   38.879   0.0000   0.0000   16.471   1.1947   16.471   1.1947 -0.000000 0.000000 
1 1 1  -33    0    7 o   2.2432   1.5492 -17.5240   23.417 -17.5240   23.417   0.0000   0.0000   2.2432   1.5492   2.2432   1.5492 -0.000000 0.000000 
1 1 1  -33    0    8 o   2.0267   1.4283 -25.9896   22.927 -25.9896   22.927   0.0000   0.0000   2.0267   1.4283   2.0267   1.4283 -0.000000 0.000000 
1 1 1  -33    0    9 o   1.7706   1.2737 -37.6411   22.095 -37.6411   22.095   0.0000   0.0000   1.7706   1.2737   1.7706   1.2737 -0.000000 0.000000 
1 1 1  -33    0   10 o   3.6750   2.1160   18.101   24.957   18.101   24.957   0.0000   0.0000   3.6750   2.1160   3.6750   2.1160 -0.000000 0.000000 
1 1 1  -33    0   11 o   16.540   1.1452  280.490   37.465  280.490   37.465   0.0000   0.0000   16.540   1.1452   16.540   1.1452 -0.000000 0.000000 
1 1 1  -33    0   12 o   25.516   1.0934  661.395   55.565  661.395   55.565   0.0000   0.0000   25.516   1.0934   25.516   1.0934 -0.000000 0.000000 
1 1 1  -33    0   13 o   8.9402   1.6427   89.133   26.447   89.133   26.447   0.0000   0.0000   8.9402   1.6427   8.9402   1.6427 -0.000000 0.000000 
1 1 1  -33    0   14 o   3.3643   2.0617   10.724   26.604   10.724   26.604   0.0000   0.0000   3.3643   2.0617   3.3643   2.0617 -0.000000 0.000000 
1 1 1  -33    0   15 o   21.078   1.1679  454.013   48.889  454.013   48.889   0.0000   0.0000   21.078   1.1679   21.078   1.1679 -0.000000 0.000000 
1 1 1  -33    0   16 o   3.9962   2.2840   22.384   28.755   22.384   28.755   0.0000   0.0000   3.9962   2.2840   3.9962   2.2840 -0.000000 0.000000 
1 1 1  -33    0   17 o   3.9827   2.2788   22.319   28.667   22.319   28.667   0.0000   0.0000   3.9827   2.2788   3.9827   2.2788 -0.000000 0.000000 
1 1 1  -33    0   18 o   14.555   1.3116  220.931   37.468  220.931   37.468   0.0000   0.0000   14.555   1.3116   14.555   1.3116 -0.000000 0.000000 
1 1 1  -33    0   19 o   8.1572   1.3444   81.250   17.519   72.052   30.956   85.583   21.249   7.3936   2.3730   8.9209   1.2642 -0.000000 0.000000 
1 1 1  -33    0   20 o   2.4934   1.1854 -13.3740   14.710   9.1350   26.837 -23.0407   17.587   3.2810   2.0379   1.7059   1.2115 -0.000000 0.000000 
1 1 1  -33    0   21 o   5.7605   1.5526   43.990   15.839   54.834   28.813   39.295   18.960   6.1537   2.4327   5.3673   1.9299 -0.000000 0.000000 
1 1 1  -33    0   22 o   14.099   0.8259  204.954   22.264  212.551   36.231  200.345   28.222   14.252   1.2958   13.947   1.0245 -0.000000 0.000000 
1 1 1  -33    0   23 o   4.2455   1.3999   28.024   14.550   15.568   23.021   36.309   18.775   3.4235   2.0052   5.0676   1.9539 -0.000000 0.000000 
1 1 1  -33    0   24 o   22.595   0.7130  520.787   31.925  530.381   47.675  512.987   42.987   22.763   1.0523   22.427   0.9624 -0.000000 0.000000 
1 1 1  -33    0   25 o   21.662   0.7048  475.593   30.249  527.458   45.443  434.328   40.534   22.716   1.0047   20.608   0.9886 -0.000000 0.000000 
1 1 1  -33    0   26 o   10.784   0.8586  121.744   17.751  135.746   27.460  111.692   23.265   11.306   1.2537   10.261   1.1733 -0.000000 0.000000 
1 1 1  -33    0   27 o   17.625   0.7207  322.738   24.888  294.582   37.141  345.685   33.529   16.867   1.1121   18.384   0.9171 -0.000000 0.000000 
1 1 1  -33    0   28 o   11.685   0.8081  140.971   18.195  173.321   27.946  117.168   23.971   12.875   1.1040   10.495   1.1804 -0.000000 0.000000 
1 1 1  -33    0   29 o   11.600   0.8373  145.727   18.268  124.607   27.763  161.855   24.260   10.722   1.3533   12.478   0.9863 -0.000000 0.000000 
1 1 1  -33    0   30 o   8.7777   1.0365   88.387   15.947   77.056   24.384   96.854   21.080   8.0650   1.7205   9.4904   1.1564 -0.000000 0.000000 
1 1 1  -33    0   31 o   7.7976   1.1002   70.540   15.058   73.039   23.155   68.709   19.822   7.8346   1.6835   7.7606   1.4168 -0.000000 0.000000 
1 1 1  -33    0   32 o   11.235   0.8428  136.835   18.077  123.580   26.869  147.795   24.432   10.635   1.3176   11.835   1.0513 -0.000000 0.000000 
1 1 1  -33    0   33 o   2.2762   1.0572  -0.7035   12.124  -4.5275   18.768   2.0355   15.884   2.2362   1.4992   2.3162   1.4909 -0.000000 0.000000 
1 1 1  -33    0   34 o   2.1413   1.0087  -6.7159   12.361 -21.3223   18.207   5.7736   16.836   1.7451   1.2381   2.5375   1.5927 -0.000000 0.000000 
1 1 1  -33    0   35 o   2.4839   1.1021   0.5648   12.673 -16.3930   18.662   15.075   17.263   1.8779   1.3161   3.0898   1.7682 -0.000000 0.000000 
1 1 1  -33    0   36 o   4.6281   1.5113   38.260   16.300   27.398   32.058   42.048   18.929   3.8987   2.3269   5.3575   1.9291 -0.000000 0.000000 
1 1 1  -33    1    1 o   18.380   0.8391  346.655   30.684  304.992   43.192  389.108   43.600   17.238   1.2528   19.522   1.1167 -2.284203 1.678250 
1 1 1  -33    1    2 o   10.359   1.0650  111.551   21.981  100.268   30.979  122.991   31.194   9.8121   1.5786   10.906   1.4301 -1.094077 2.130042 
1 1 1  -33    1    3 o   12.841   0.9511  171.297   24.095  201.818   33.967  140.383   34.185   14.038   1.2098   11.643   1.4680 2.394585 1.902290 
1 1 1  -33    1    4 o   22.123   0.7921  499.568   35.037  511.151   49.505  487.943   49.594   22.385   1.1057   21.860   1.1344 0.5253544 1.584118 
1 1 1  -33    1    5 o   13.143   0.9167  177.866   24.002  195.567   33.968  160.215   33.921   13.815   1.2294   12.470   1.3601 1.344450 1.833371 
1 1 1  -33    1    6 o   8.8689   1.1539   84.558   19.791   96.658   27.227   71.003   28.819   9.6759   1.4070   8.0620   1.8293 1.613950 2.307776 
1 1 1  -33    1    7 o   17.372   0.8199  308.509   28.475  318.714   40.301  298.335   40.239   17.665   1.1407   17.079   1.1781 0.5859909 1.639826 
1 1 1  -33    1    8 o   6.7824   1.3437   50.233   18.995   46.115   26.931   54.310   26.796   6.5228   1.9293   7.0421   1.8708 -0.5193276 2.687397 
1 1 1  -33    1    9 o   5.0302   1.2890   20.102   17.783   3.5203   25.198   36.555   25.100   4.1630   1.7594   5.8973   1.8844 -1.734323 2.578063 
1 1 1  -33    1   10 o   7.9901   1.1528   70.675   18.504  110.235   26.257   31.638   26.082   10.359   1.2673   5.6211   1.9259 4.738041 2.305509 
1 1 1  -33    1   11 o   14.729   0.8603  222.621   25.305  236.859   35.881  208.530   35.695   15.209   1.1796   14.249   1.2525 0.9597282 1.720550 
1 1 1  -33    1   12 o   7.6841   1.2698   64.932   19.274   75.850   27.126   53.799   27.392   8.3727   1.6784   6.9955   1.9060 1.377195 2.539610 
1 1 1  -33    1   13 o   11.093   0.9806  127.882   21.639  114.894   30.947  140.308   30.270   10.517   1.4713   11.670   1.2969 -1.153841 1.961289 
1 1 1  -33    1   14 o   9.3957   1.2554   95.774   22.713  102.033   32.830   90.028   31.455   9.7039   1.7562   9.0874   1.7944 0.6164951 2.510801 
1 1 1  -33    1   15 o   6.8093   1.4109   51.343   20.755   60.602   28.371   40.683   30.442   7.3967   1.9060   6.2219   2.0809 1.174770 2.821882 
1 1 1  -33    1   16 o   4.5916   1.3243   7.9645   19.953  -7.1361   28.238   23.024   28.199   3.9766   1.7682   5.2067   1.9719 -1.230025 2.648559 
1 1 1  -33    1   17 o   9.2608   1.2545   94.091   22.381   99.242   31.568   88.885   31.737   9.5461   1.7165   8.9755   1.8300 0.5706291 2.509097 
1 1 1  -33    1   18 o   8.5761   1.1166   85.895   15.936   65.170   31.018   93.327   18.575   7.5935   2.0107   9.5587   0.9716 -1.965239 2.233135 
1 1 1  -33    1   19 o   4.3830   1.0542   18.865   11.154   14.786   15.688   23.036   15.861   4.0698   1.4839   4.6962   1.4977 -0.6264472 2.108335 
1 1 1  -33    1   20 f   21.351   0.5168  461.906   22.066  454.742   31.141  469.130   31.271   21.183   0.7350   21.519   0.7266 -0.3357544 1.033547 
1 1 1  -33    1   21 o   7.7180   0.8304   63.294   12.105   45.156   16.882   82.487   17.366   6.4612   1.3499   8.9747   0.9675 -2.513479 1.660783 
1 1 1  -33    1   22 o   9.8731   0.6708  100.510   13.047   80.156   18.283  121.631   18.625   8.8251   1.0359   10.921   0.8527 -2.096067 1.341673 
1 1 1  -33    1   23 o   10.652   0.6205  117.878   12.959  140.639   18.056   93.696   18.611   11.757   0.7679   9.5462   0.9748 2.210671 1.240919 
1 1 1  -33    1   24 o   11.544   0.5705  136.101   13.154  127.423   18.563  144.853   18.641   11.167   0.8311   11.921   0.7818 -0.7539043 1.141068 
1 1 1  -33    1   25 o   3.8051   0.9642   12.582   9.6920   5.4445   13.637   19.866   13.777   3.2666   1.3293   4.3436   1.3969 -1.076978 1.928321 
1 1 1  -33    1   26 o   4.3857   0.9499   19.870   9.6968   29.777   13.731   10.013   13.696   5.2047   1.3178   3.5666   1.3686 1.638040 1.899876 
1 1 1  -33    1   27 o   11.065   0.5827  126.336   12.709  152.032   18.120  101.454   17.831   12.206   0.7423   9.9245   0.8983 2.281112 1.165326 
1 1 1  -33    1   28 o   9.9051   0.5941  100.897   11.767   98.031   16.544  103.832   16.741   9.7604   0.8475   10.050   0.8329 -0.2894545 1.188259 
1 1 1  -33    1   29 o   3.7730   0.9573   13.718   9.2250   15.826   13.019   11.591   13.074   3.9378   1.3601   3.6082   1.3477 0.3295825 1.914682 
1 1 1  -33    1   30 o   5.9039   0.8605   38.727   9.8231   42.648   13.848   34.757   13.936   6.2396   1.1521   5.5683   1.2784 0.6712480 1.720969 
1 1 1  -33    1   31 o   3.6137   0.9564   12.109   9.3222   11.425   13.123   12.806   13.245   3.5592   1.3458   3.6683   1.3591 -0.1090682 1.912743 
1 1 1  -33    1   32 o   14.066   0.5112  203.995   14.379  205.315   20.461  202.707   20.212   14.109   0.7251   14.022   0.7207 0.8732224E-01 1.022355 
1 1 1  -33    1   33 o   9.2155   0.6157   89.157   11.340   89.807   15.776   88.463   16.311   9.2596   0.8519   9.1715   0.8892 0.8811283E-01 1.231428 
1 1 1  -33    1   34 o   15.383   0.5044  245.619   15.511  253.016   21.883  238.150   21.988   15.626   0.7002   15.140   0.7262 0.4859486 1.008773 
1 1 1  -33    1   35 o   7.0263   0.8198   54.184   11.178   64.941   17.124   46.196   14.756   7.6877   1.1137   6.3650   1.2033 1.322674 1.639576 
1 1 1  -33    1   36 o   7.6179   0.8656   67.966   12.395   83.960   17.130   50.388   17.958   8.7951   0.9738   6.4407   1.4313 2.354374 1.731139 
1 1 1  -33    2    1 o   6.6220   1.1565   40.556   18.955   87.706   27.778  -0.5317   25.931   9.1888   1.5115   4.0553   1.7509 5.133560 2.313065 
1 1 1  -33    2    2 o   5.7886   1.3573   34.518   18.321   33.141   26.787   35.728   25.112   5.7318   1.9519   5.8455   1.8867 -0.1136198 2.714627 
1 1 1  -33    2    3 o   3.8389   1.1414  -3.6060   16.487   16.271   22.108 -28.5093   24.746   4.5707   1.7424   3.1072   1.4749 1.463461 2.282770 
1 1 1  -33    2    4 o   11.394   0.9805  133.985   22.317  126.017   31.422  142.094   31.701   11.043   1.4228   11.745   1.3496 -0.7023096 1.961013 
1 1 1  -33    2    5 o   13.193   0.9228  180.250   24.067  210.315   33.973  149.963   34.098   14.337   1.1848   12.049   1.4150 2.288592 1.845521 
1 1 1  -33    2    6 o   17.314   0.8233  306.798   28.435  334.152   40.404  279.955   40.024   18.095   1.1164   16.533   1.2104 1.561487 1.646682 
1 1 1  -33    2    7 o   8.4979   1.1766   78.495   19.396   93.560   26.600   61.388   28.344   9.5200   1.3970   7.4759   1.8936 2.044054 2.353189 
1 1 1  -33    2    8 o   10.446   1.0252  113.022   21.385  120.632   30.342  105.511   30.145   10.807   1.4038   10.086   1.4945 0.7213535 2.050386 
1 1 1  -33    2    9 o   10.715   0.9835  119.034   20.983  126.463   29.011  110.883   30.386   11.087   1.3083   10.344   1.4688 0.7430763 1.967014 
1 1 1  -33    2   10 o   15.438   0.8500  244.242   26.236  236.828   37.019  251.724   37.188   15.198   1.2179   15.678   1.1860 -0.4807091 1.699950 
1 1 1  -33    2   11 o   9.6576   1.1086   99.120   20.700  114.283   29.234   83.875   29.313   10.515   1.3901   8.7998   1.7272 1.715552 2.217119 
1 1 1  -33    2   12 o   9.3717   1.1121   93.010   20.267   81.130   28.345  105.435   28.989   8.6579   1.6976   10.086   1.4372 -1.427714 2.224284 
1 1 1  -33    2   13 o   6.0661   1.4032   37.944   19.424   44.562   30.086   33.213   25.434   6.4462   2.0634   5.6859   1.9021 0.7603140 2.806357 
1 1 1  -33    2   14 o   5.4548   1.2460   15.415   18.775   62.991   29.574 -16.7034   24.300   7.5372   1.9478   3.3724   1.5543 4.164777 2.491938 
1 1 1  -33    2   15 o   20.458   0.8121  428.987   33.189  426.344   45.802  431.909   48.159   20.403   1.1224   20.513   1.1739 -0.1100292 1.624144 
1 1 1  -33    2   16 o   9.0078   1.2965   89.257   22.564   88.930   31.891   89.584   31.929   8.9900   1.8358   9.0255   1.8314 -0.3550625E-01 2.593093 
1 1 1  -33    2   17 o   3.8807   1.1487   6.2045   13.672  -4.2769   27.913   9.5130   15.682   4.0362   1.7781   3.7253   1.4548 0.3108544 2.297391 
1 1 1  -33    2   18 o   9.1546   0.9506   80.649   15.728  103.423   30.889   72.679   18.274   9.8970   1.5605   8.4121   1.0861 1.484923 1.901291 
1 1 1  -33    2   19 o   7.8919   1.1030   63.285   15.203   75.794   30.126   59.010   17.611   8.2240   1.8734   7.5598   1.1648 0.6641974 2.205967 
1 1 1  -33    2   20 o   13.091   0.5846  174.381   15.296  181.337   21.606  167.391   21.659   13.358   0.8088   12.824   0.8444 0.5331964 1.169258 
1 1 1  -33    2   21 o   11.958   0.6007  145.719   14.357  140.379   20.323  151.040   20.285   11.735   0.8659   12.181   0.8327 -0.4462233 1.201306 
1 1 1  -33    2   22 o   20.103   0.5072  410.312   20.364  432.303   28.690  387.984   28.910   20.655   0.6945   19.551   0.7393 1.104446 1.014363 
1 1 1  -33    2   23 o   11.481   0.5913  134.435   13.561  131.960   18.647  137.213   19.757   11.374   0.8197   11.588   0.8525 -0.2148447 1.182647 
1 1 1  -33    2   24 o   5.9632   0.9001   38.864   10.430   45.373   14.680   32.231   14.820   6.5090   1.1707   5.4175   1.3676 1.091477 1.800284 
1 1 1  -33    2   25 o   2.7559   0.8526  -3.0801   9.1592  -9.1947   12.930   3.0781   12.976   2.4512   1.1311   3.0607   1.2760 -0.6095657 1.705162 
1 1 1  -33    2   26 o   5.1059   0.9561   28.726   9.9304   30.523   13.999   26.906   14.089   5.2657   1.3291   4.9461   1.3747 0.3195424 1.912183 
1 1 1  -33    2   27 o   12.396   0.5401  157.246   13.371  164.299   18.733  149.920   19.092   12.689   0.7382   12.104   0.7887 0.5851307 1.080227 
1 1 1  -33    2   28 o   14.584   0.5196  217.964   15.092  240.355   21.328  195.505   21.360   15.353   0.6946   13.815   0.7731 1.538138 1.039265 
1 1 1  -33    2   29 o   14.783   0.5114  224.222   15.037  252.499   21.376  196.522   21.157   15.728   0.6796   13.838   0.7645 1.889774 1.022840 
1 1 1  -33    2   30 o   8.6892   0.6644   80.137   11.252   99.750   15.894   60.434   15.930   9.8208   0.8092   7.5576   1.0539 2.263216 1.328762 
1 1 1  -33    2   31 o   8.0632   0.6712   68.478   10.760   77.525   15.342   59.720   15.094   8.6119   0.8907   7.5145   1.0043 1.097400 1.342402 
1 1 1  -33    2   32 o   6.9341   0.7443   51.262   10.316   49.103   14.466   53.496   14.716   6.7797   1.0669   7.0886   1.0380 -0.3088598 1.488541 
1 1 1  -33    2   33 o   9.4995   0.6160   95.703   11.507   76.773   16.318  114.424   16.228   8.5074   0.9591   10.492   0.7734 -1.984295 1.232046 
1 1 1  -33    2   34 o   3.9417   0.9599   17.148   9.2033   15.200   13.251   18.964   12.792   3.7924   1.3667   4.0909   1.3482 -0.2984831 1.919738 
1 1 1  -33    2   35 o   3.8416   0.9909   14.354   9.9421   22.926   15.619   8.5153   12.891   4.4115   1.4905   3.2716   1.3061 1.139907 1.981750 
1 1 1  -33    2   36 o   5.0909   0.9912   30.548   10.628   42.672   16.196   21.379   14.085   5.9416   1.3880   4.2401   1.4155 1.701523 1.982418 
1 1 1  -33    3    1 o   3.7183   1.1488 -11.4146   17.529   10.999   24.563 -34.6725   25.021   4.4469   1.7931   2.9898   1.4364 1.457085 2.297511 
1 1 1  -33    3    2 o   9.4798   1.1708   96.388   21.391  115.660   30.211   77.013   30.292   10.573   1.4287   8.3866   1.8552 2.186220 2.341563 
1 1 1  -33    3    3 o   10.720   1.0315  118.993   22.110  116.783   30.865  121.322   31.689   10.620   1.4532   10.821   1.4642 -0.2016039 2.062928 
1 1 1  -33    3    4 o   5.0958   1.3364   22.374   18.203   26.707   25.644   17.974   25.843   5.3249   1.9031   4.8666   1.8767 0.4582233 2.672769 
1 1 1  -33    3    5 o   11.813   0.9582  143.854   22.594  132.657   31.697  155.420   32.215   11.334   1.3983   12.292   1.3104 -0.9576454 1.916391 
1 1 1  -33    3    6 o   10.678   1.0313  117.915   21.961  106.117   30.482  130.648   31.666   10.111   1.5074   11.245   1.4080 -1.134251 2.062644 
1 1 1  -33    3    7 o   11.436   0.9488  134.560   21.497  111.441   29.664  160.133   31.198   10.380   1.4289   12.492   1.2487 -2.111734 1.897615 
1 1 1  -33    3    8 o   8.6576   1.2013   81.009   20.054   79.121   28.578   82.841   28.148   8.5447   1.7316   8.7706   1.6656 -0.2259865 2.402623 
1 1 1  -33    3    9 o   4.5056   1.2381   14.531   16.007   16.152   22.778   12.949   22.499   4.5989   1.7649   4.4122   1.7368 0.1867361 2.476121 
1 1 1  -33    3   10 o   7.0970   1.2992   55.453   19.072   38.843   27.176   71.573   26.773   6.0714   1.9630   8.1226   1.7025 -2.051199 2.598405 
1 1 1  -33    3   11 o   5.7978   1.3236   35.063   17.455   37.882   25.625   32.623   23.841   5.9816   1.9032   5.6140   1.8401 0.3675919 2.647272 
1 1 1  -33    3   12 o   19.174   0.7951  375.897   30.487  368.874   42.763  383.157   43.477   18.992   1.1258   19.357   1.1230 -0.3652763 1.590180 
1 1 1  -33    3   13 o   11.319   1.0446  135.971   23.082  115.315   34.791  152.211   30.848   10.478   1.6602   12.160   1.2684 -1.681960 2.089263 
1 1 1  -33    3   14 o   5.9147   1.3171   28.975   19.224   65.272   30.270   4.4398   24.887   7.6638   1.9655   4.1656   1.7538 3.498126 2.634191 
1 1 1  -33    3   15 o   5.8288   1.3862   30.628   20.946   6.2040   29.153   56.691   30.115   4.5185   1.9001   7.1391   2.0190 -2.620635 2.772489 
1 1 1  -33    3   16 o   8.8453   1.0258   77.538   15.626   94.669   31.342   71.872   18.026   9.3129   1.7469   8.3778   1.0758 0.9350948 2.051601 
1 1 1  -33    3   17 o   7.3689   1.1383   51.887   14.507   77.092   29.872   44.108   16.595   8.3316   1.8417   6.4062   1.3384 1.925386 2.276654 
1 1 1  -33    3   18 o   4.0690   1.1893   5.5273   13.555   16.247   28.293   2.3342   15.442   4.8571   1.9362   3.2810   1.3815 1.576037 2.378533 
1 1 1  -33    3   19 o   8.6180   1.0893   81.258   15.968   76.536   31.001   82.963   18.630   8.2438   1.9166   8.9921   1.0359 -0.7483158 2.178625 
1 1 1  -33    3   20 o   16.310   0.7249  273.886   21.385  271.014   39.671  275.063   25.390   16.158   1.2276   16.462   0.7712 -0.3037567 1.449705 
1 1 1  -33    3   21 o   7.0503   0.8090   51.412   11.405   51.538   16.299   51.292   15.965   7.0565   1.1549   7.0441   1.1332 0.1243114E-01 1.618008 
1 1 1  -33    3   22 f   6.4611   0.8758   49.783   11.016   75.797   14.838   17.838   16.443   8.6171   0.8610   4.3052   1.5255 4.311909 1.751693 
1 1 1  -33    3   23 o   5.1703   0.9835   29.440   10.397   31.526   13.967   26.848   15.570   5.3744   1.3111   4.9663   1.4664 0.4080806 1.967034 
1 1 1  -33    3   24 o   15.774   0.5180  253.121   16.324  238.227   22.956  268.356   23.218   15.298   0.7503   16.250   0.7144 -0.9519701 1.036007 
1 1 1  -33    3   25 o   14.744   0.5198  221.329   15.320  229.615   21.710  213.109   21.623   15.023   0.7225   14.465   0.7474 0.5586853 1.039576 
1 1 1  -33    3   26 o   7.2382   0.7742   55.644   10.716   43.078   14.954   68.911   15.365   6.3021   1.2306   8.1743   0.9398 -1.872134 1.548412 
1 1 1  -33    3   27 o   20.002   0.4894  407.470   19.574  413.847   27.538  400.959   27.826   20.165   0.6828   19.839   0.7013 0.3259563 0.9788100 
1 1 1  -33    3   28 o   10.466   0.5864  113.880   12.062  137.191   17.028   90.407   17.087   11.584   0.7350   9.3479   0.9140 2.236055 1.172837 
1 1 1  -33    3   29 o   4.3024   0.8302   16.623   9.4125   39.014   13.389  -5.2550   13.235   5.9767   1.1620   2.6282   1.1862 3.348529 1.660452 
1 1 1  -33    3   30 o   2.5373   0.7908  -4.3305   8.2848   4.0683   11.416 -13.6749   12.042   2.9244   1.2061   2.1502   1.0230 0.7741313 1.581505 
1 1 1  -33    3   31 o   7.3893   0.7061   58.714   10.222   67.822   13.999   48.314   14.960   8.0628   0.8681   6.7158   1.1138 1.347033 1.412141 
1 1 1  -33    3   32 o   4.6878   0.9546   25.148   9.4401   24.432   13.469   25.839   13.234   4.6235   1.3635   4.7522   1.3365 -0.1286440 1.909285 
1 1 1  -33    3   33 o   9.9487   0.5939  103.905   11.778  112.556   16.594   95.123   16.719   10.389   0.7987   9.5089   0.8791 0.8796482 1.187734 
1 1 1  -33    3   34 o   4.3341   1.0125   22.542   11.212   4.5473   20.278   30.466   13.456   3.5628   1.5433   5.1054   1.3110 -1.542626 2.024957 
1 1 1  -33    3   35 o   2.9043   0.9311  -4.2548   10.482   2.3208   19.653  -6.8689   12.392   3.4040   1.4960   2.4046   1.1088 0.9994090 1.862118 
1 1 1  -33    3   36 o   6.8897   1.2181   52.348   13.250   80.959   33.333   46.978   14.440   7.3824   2.1359   6.3970   1.1718 0.9853616 2.436211 
1 1 1  -33    4    1 o   17.652   0.8422  319.251   29.679  294.684   41.535  344.881   42.423   16.946   1.2255   18.358   1.1554 -1.412659 1.684327 
1 1 1  -33    4    2 o   6.6256   1.3804   47.876   19.623   53.059   27.328   42.359   28.196   6.9522   1.9077   6.2990   1.9956 0.6532230 2.760750 
1 1 1  -33    4    3 o   17.910   0.8117  327.191   29.028  302.886   40.035  354.130   42.150   17.205   1.1635   18.615   1.1321 -1.409796 1.623397 
1 1 1  -33    4    4 o   8.5440   1.2369   79.300   20.423   82.672   28.749   75.864   29.017   8.7463   1.7048   8.3417   1.7926 0.4046249 2.473820 
1 1 1  -33    4    5 o   6.2297   1.3282   41.017   18.657   56.376   26.298   25.452   26.473   7.1731   1.8278   5.2863   1.9276 1.886735 2.656457 
1 1 1  -33    4    6 o   11.697   0.9575  141.092   22.401  141.725   31.750  140.465   31.609   11.723   1.3542   11.671   1.3542 0.5221081E-01 1.915067 
1 1 1  -33    4    7 o   10.813   0.9750  121.124   21.008  127.922   29.095  113.718   30.365   11.149   1.3048   10.477   1.4490 0.6717043 1.949921 
1 1 1  -33    4    8 o   7.5141   1.2898   61.939   19.304   72.251   27.437   51.831   27.164   8.1524   1.7360   6.8758   1.9081 1.276555 2.579593 
1 1 1  -33    4    9 o   10.735   1.0084  119.683   21.560  108.213   30.643  130.927   30.339   10.205   1.5014   11.266   1.3465 -1.061630 2.016739 
1 1 1  -33    4   10 o   5.5187   1.2962   31.108   16.747   34.349   23.866   27.964   23.505   5.7243   1.8384   5.3131   1.8279 0.4111357 2.592473 
1 1 1  -33    4   11 o   5.5685   1.3090   31.755   17.289   38.344   23.558   24.065   25.453   5.9775   1.8128   5.1594   1.8888 0.8181109 2.617976 
1 1 1  -33    4   12 o   14.690   0.8325  221.858   24.376  231.760   33.647  210.921   35.362   15.054   1.1175   14.326   1.2342 0.7275572 1.664950 
1 1 1  -33    4   13 o   6.3436   1.3452   43.747   18.303   42.443   28.267   44.688   24.018   6.2897   1.9987   6.3975   1.8009 -0.1077652 2.690344 
1 1 1  -33    4   14 o   12.068   0.9787  146.871   22.968  204.215   35.489  105.544   30.128   14.077   1.2605   10.059   1.4976 4.018084 1.957482 
1 1 1  -33    4   15 o   14.511   0.7546  215.223   19.289  215.752   37.473  215.032   22.499   14.446   1.2970   14.577   0.7717 -0.1309366 1.509242 
1 1 1  -33    4   16 o   5.9174   1.2636   37.098   14.902   37.624   29.556   36.918   17.255   6.0036   2.0502   5.8311   1.4777 0.1724982 2.527266 
1 1 1  -33    4   17 o   12.294   0.8081  149.581   18.008  170.259   34.412  141.783   21.133   12.788   1.3454   11.800   0.8954 0.9879570 1.616163 
1 1 1  -33    4   18 o   17.687   0.6995  316.762   22.563  328.355   41.799  311.995   26.804   17.832   1.1720   17.542   0.7640 0.2900581 1.398995 
1 1 1  -33    4   19 o   19.040   0.6873  367.309   23.887  380.082   44.168  362.029   28.399   19.185   1.1511   18.896   0.7514 0.2889004 1.374687 
1 1 1  -33    4   20 o   20.470   0.6606  413.246   25.101  469.377   46.018  389.471   29.949   21.351   1.0777   19.589   0.7644 1.761314 1.321251 
1 1 1  -33    4   21 o   5.2551   1.1331   17.902   12.821   57.770   25.777   4.7959   14.780   7.1635   1.8011   3.3466   1.3753 3.816888 2.266128 
1 1 1  -33    4   22 o   11.993   0.5782  146.157   13.846  137.251   18.977  156.297   20.248   11.604   0.8177   12.383   0.8176 -0.7789831 1.156315 
1 1 1  -33    4   23 f   9.3551   0.6546   90.332   12.136   94.206   16.335   85.559   18.132   9.5990   0.8509   9.1112   0.9950 0.4877653 1.309227 
1 1 1  -33    4   24 o   8.7909   0.6616   79.306   11.607   72.383   16.075   86.848   16.778   8.3848   0.9586   9.1970   0.9121 -0.8122025 1.323198 
1 1 1  -33    4   25 o   13.057   0.5340  173.352   13.927  162.977   19.182  184.920   20.254   12.644   0.7586   13.471   0.7518 -0.8265829 1.067987 
1 1 1  -33    4   26 o   7.4095   0.7264   57.045   10.752   58.678   15.010   55.325   15.409   7.5263   0.9972   7.2926   1.0565 0.2336450 1.452786 
1 1 1  -33    4   27 o   18.439   0.4917  346.527   18.128  353.763   25.486  339.117   25.790   18.640   0.6836   18.239   0.7070 0.4012680 0.9834679 
1 1 1  -33    4   28 o   2.6556   0.8008  -8.9969   8.8379   10.135   12.661 -27.1764   12.342   3.4799   1.3205   1.8314   0.9065 1.648503 1.601665 
1 1 1  -33    4   29 o   3.9025   0.9579   15.566   9.1381   15.382   12.823   15.755   13.026   3.8831   1.3493   3.9218   1.3601 -0.3866267E-01 1.915856 
1 1 1  -33    4   30 f   5.4332   0.9684   33.926   10.514   31.199   15.747   36.119   14.124   5.2010   1.4561   5.6653   1.2771 -0.4643040 1.936795 
1 1 1  -33    4   31 o   5.8198   0.9417   37.637   10.633   45.646   16.584   32.046   13.856   6.3343   1.3503   5.3053   1.3130 1.028970 1.883420 
1 1 1  -33    4   32 o   11.858   0.5796  145.637   13.676  154.329   20.613  138.801   18.279   12.156   0.8478   11.561   0.7906 0.5956850 1.159250 
1 1 1  -33    4   33 o   9.6609   0.7610   99.257   13.529  104.911   24.628   96.813   16.190   9.7160   1.2674   9.6058   0.8427 0.1101618 1.522010 
1 1 1  -33    4   34 o   3.8586   1.1504   2.8659   11.281   32.201   29.133  -2.3082   12.235   5.1165   1.9871   2.6007   1.1596 2.515857 2.300739 
1 1 1  -33    4   35 o   6.1074   1.2591   39.330   12.738   68.565   33.006   34.213   13.807   6.8252   2.1588   5.3896   1.2967 1.435616 2.518257 
1 1 1  -33    4   36 o   4.7417   1.2306   23.480   12.378   41.090   29.849   19.822   13.602   5.3771   2.0306   4.1063   1.3909 1.270809 2.461293 
1 1 1  -33    5    1 o   8.3578   1.2484   76.289   20.200   73.001   29.155   79.325   28.014   8.1580   1.8318   8.5576   1.6967 -0.3995619 2.496844 
1 1 1  -33    5    2 o   14.493   0.8879  215.859   25.730  213.953   35.944  217.863   36.849   14.431   1.2454   14.556   1.2658 -0.1248884 1.775705 
1 1 1  -33    5    3 o   12.804   0.9408  169.046   23.907  143.051   33.198  197.050   34.457   11.757   1.4119   13.851   1.2438 -2.094097 1.881616 
1 1 1  -33    5    4 o   13.880   0.9063  199.885   24.858  231.770   34.895  167.037   35.418   15.049   1.1594   12.711   1.3932 2.337631 1.812516 
1 1 1  -33    5    5 o   17.826   0.8206  325.146   29.252  321.380   41.071  329.023   41.672   17.721   1.1588   17.930   1.1621 -0.2083149 1.641110 
1 1 1  -33    5    6 o   4.6018   1.2882   13.834   17.598   14.584   24.870   13.082   24.905   4.6375   1.8258   4.5661   1.8177 0.7137203E-01 2.576398 
1 1 1  -33    5    7 o   17.233   0.8163  303.918   28.132  300.135   39.866  307.671   39.705   17.123   1.1641   17.343   1.1447 -0.2202606 1.632614 
1 1 1  -33    5    8 o   6.6506   1.0552   40.162   17.968 -10.6377   24.713   97.135   26.171   3.5994   1.6230   9.7018   1.3488 -6.102437 2.110303 
1 1 1  -33    5    9 o   12.620   0.9231  164.495   23.151  186.955   32.958  142.620   32.526   13.496   1.2211   11.744   1.3848 1.751528 1.846224 
1 1 1  -33    5   10 o   14.729   0.8576  222.708   25.246  232.949   35.853  212.637   35.555   15.072   1.1894   14.386   1.2357 0.6862602 1.715104 
1 1 1  -33    5   11 o   5.5812   1.2330   28.013   17.720   56.237   25.108   0.0001   25.014   7.1635   1.7641   3.9988   1.7231 3.164771 2.466003 
1 1 1  -33    5   12 o   4.5429   1.2490   13.510   17.174  -4.9260   27.641   25.102   21.918   4.0143   1.7689   5.0714   1.7640 -1.057045 2.498096 
1 1 1  -33    5   13 o   8.0306   1.1611   84.244   15.361   41.422   32.294   96.765   17.463   6.2988   2.1431   9.7625   0.8944 -3.463627 2.322276 
1 1 1  -33    5   14 o   9.4469   1.0860  105.201   15.991   76.696   32.611  114.225   18.348   8.2848   1.9925   10.609   0.8648 -2.324194 2.172050 
1 1 1  -33    5   15 o   12.240   0.8523  160.990   17.885  140.936   34.803  168.186   20.849   11.600   1.5002   12.880   0.8094 -1.280342 1.704590 
1 1 1  -33    5   16 o   14.923   0.7547  228.466   20.353  228.053   37.911  228.633   24.125   14.834   1.2778   15.013   0.8035 -0.1790733 1.509442 
1 1 1  -33    5   17 o   8.5222   1.0538   74.073   15.288   85.130   30.845   70.472   17.602   8.7580   1.8204   8.2864   1.0621 0.4716654 2.107566 
1 1 1  -33    5   18 o   7.9343   1.1057   64.314   15.347   76.016   30.251   60.258   17.809   8.2308   1.8790   7.6378   1.1659 0.5930405 2.211322 
1 1 1  -33    5   19 o   9.4853   0.9176   82.790   15.915  123.178   31.209   68.596   18.501   10.819   1.4423   8.1513   1.1349 2.667871 1.835237 
1 1 1  -33    5   20 o   22.867   0.6463  511.612   27.479  596.388   50.477  475.907   32.759   24.079   1.0482   21.654   0.7564 2.424362 1.292593 
1 1 1  -33    5   21 o   18.416   0.6762  357.757   22.841  320.934   40.275  375.215   27.731   17.600   1.1442   19.233   0.7209 -1.633383 1.352378 
1 1 1  -33    5   22 o   13.498   0.5475  184.540   14.742  171.386   20.029  200.092   21.779   12.976   0.7717   14.020   0.7767 -1.043093 1.094929 
1 1 1  -33    5   23 o   5.3514   0.9045   31.888   10.541   47.644   14.301   13.148   15.597   6.7846   1.0539   3.9182   1.4703 2.866378 1.809023 
1 1 1  -33    5   24 o   4.4444   0.9374   20.596   9.8574   32.176   13.531   7.5007   14.390   5.4302   1.2688   3.4585   1.3802 1.971689 1.874728 
1 1 1  -33    5   25 o   3.7356   0.9552   11.948   9.4746   5.5193   13.168   18.850   13.643   3.2244   1.3084   4.2469   1.3920 -1.022556 1.910354 
1 1 1  -33    5   26 o   6.6236   0.8230   47.370   10.383   32.107   14.415   63.826   14.968   5.3887   1.3425   7.8584   0.9523 -2.469789 1.645951 
1 1 1  -33    5   27 o   4.6859   0.9197   23.882   10.038   7.6076   14.721   38.023   13.722   3.4673   1.3917   5.9045   1.2029 -2.437221 1.839458 
1 1 1  -33    5   28 o   8.8183   0.6925   80.351   12.107   85.981   18.601   76.212   15.948   9.0669   1.0258   8.5697   0.9305 0.4972296 1.384931 
1 1 1  -33    5   29 o   3.1118   0.9561   1.0973   10.529  -5.4508   19.407   3.8287   12.534   3.2012   1.4413   3.0224   1.2566 0.1788123 1.912175 
1 1 1  -33    5   30 f   4.7873   1.0407   27.520   11.273   14.857   20.403   33.084   13.525   4.1595   1.6486   5.4151   1.2707 -1.255637 2.081459 
1 1 1  -33    5   31 o   4.2834   1.0837   18.494   10.952   22.985   20.324   16.656   13.002   4.6113   1.6878   3.9556   1.3596 0.6557002 2.167315 
1 1 1  -33    5   32 o   2.8270   0.9059  -4.0690   10.083  -4.5358   18.755  -3.8793   11.959   3.1359   1.4140   2.5180   1.1328 0.6178651 1.811775 
1 1 1  -33    5   33 o   2.8795   0.9760 -10.6955   10.920 -12.7062   28.569 -10.3515   11.817   3.5411   1.6502   2.2179   1.0425 1.323142 1.951917 
1 1 1  -33    5   34 o   10.226   0.9577  109.221   15.146  136.845   36.311  103.403   16.665   10.552   1.7206   9.9010   0.8416 0.6506882 1.915396 
1 1 1  -33    5   35 o   4.2726   1.0838   18.333   11.182   31.977   20.090   12.208   13.460   5.0064   1.6904   3.5387   1.3570 1.467721 2.167697 
1 1 1  -33    6    1 o   6.6191   1.3301   46.621   19.639   24.469   27.486   69.722   28.069   5.2648   1.9565   7.9733   1.8025 -2.708515 2.660265 
1 1 1  -33    6    2 o   3.7784   1.1800  -6.0989   17.570 -11.7673   24.406   0.0001   25.316   3.5344   1.6015   4.0223   1.7333 -0.4878378 2.359940 
1 1 1  -33    6    3 o   2.8098   0.9583 -33.7952   16.134 -30.4514   22.300 -37.4682   23.372   2.8367   1.3611   2.7829   1.3495 0.5379987E-01 1.916696 
1 1 1  -33    6    4 o   15.095   0.8608  233.894   25.981  233.678   36.354  234.120   37.145   15.092   1.2044   15.098   1.2301 -0.6055832E-02 1.721581 
1 1 1  -33    6    5 o   8.1864   1.2527   73.248   19.932   65.773   28.129   80.787   28.248   7.7346   1.8443   8.6382   1.6956 -0.9035287 2.505321 
1 1 1  -33    6    6 o   6.2354   1.3089   41.163   18.339   58.054   25.974   24.371   25.898   7.2754   1.7959   5.1953   1.9047 2.080116 2.617875 
1 1 1  -33    6    7 o   5.8446   1.3592   34.452   18.842   22.813   26.128   47.064   27.198   5.1212   1.9067   6.5680   1.9377 -1.446855 2.718487 
1 1 1  -33    6    8 o   19.980   0.7843  407.821   31.276  373.316   43.634  444.281   44.854   19.098   1.1424   20.862   1.0750 -1.763750 1.568659 
1 1 1  -33    6    9 o   5.5611   1.1814   26.182   17.775 -11.1702   25.638   60.754   24.665   3.6554   1.6502   7.4668   1.6909 -3.811412 2.362725 
1 1 1  -33    6   10 o   14.519   0.8604  216.642   24.962  226.987   35.336  206.337   35.267   14.874   1.1879   14.164   1.2450 0.7103510 1.720744 
1 1 1  -33    6   11 o   4.8432   1.2645   17.531   17.332   33.836   24.248   0.4992   24.783   5.6890   1.8552   3.9974   1.7188 1.691606 2.529044 
1 1 1  -33    6   12 o   8.4579   1.0369   60.162   15.398  117.677   31.927   42.729   17.578   10.619   1.5033   6.2967   1.4286 4.322300 2.073815 
1 1 1  -33    6   13 o   10.713   1.0835  141.350   17.650   87.678   34.757  160.000   20.488   8.8602   2.0078   12.566   0.8152 -3.705880 2.167008 
1 1 1  -33    6   14 o   21.705   0.6701  471.922   26.648  500.457   49.265  460.120   31.683   22.084   1.1154   21.327   0.7428 0.7568150 1.340100 
1 1 1  -33    6   15 o   4.8001   1.2018   22.872   13.727   8.6128   28.945   27.009   15.591   4.5791   1.9071   5.0212   1.4631 -0.4421043 2.403672 
1 1 1  -33    6   16 o   9.8271   3.0536  108.514  115.773  123.395  166.059   94.440  161.492   10.048   4.3837   9.6063   4.2520 0.4414644 6.107120 
1 1 1  -33    6   17 o   12.985   0.8119  179.361   18.197  162.680   35.414  185.346   21.212   12.456   1.4215   13.515   0.7848 -1.058519 1.623774 
1 1 1  -33    6   18 o   3.5448   1.0426   1.6609   13.374 -39.1319   27.401   14.418   15.323   3.0710   1.4824   4.0185   1.4664 -0.9474564 2.085148 
1 1 1  -33    6   19 o   17.482   0.6827  312.320   21.949  314.502   39.787  311.365   26.316   17.445   1.1403   17.519   0.7511 -0.7376480E-01 1.365456 
1 1 1  -33    6   20 o   10.262   0.9865  116.584   16.877  102.088   32.417  121.974   19.767   9.5984   1.7533   10.925   0.9047 -1.326386 1.972943 
1 1 1  -33    6   21 o   14.500   0.6745  205.995   18.682  249.032   32.655  185.055   22.777   15.535   1.0510   13.465   0.8458 2.069760 1.349078 
1 1 1  -33    6   22 o   15.691   0.6653  249.004   19.637  264.582   34.582  241.590   23.856   15.980   1.0820   15.401   0.7745 0.5785675 1.330665 
1 1 1  -33    6   23 o   2.9625   0.9194  -2.0836   10.310  -2.2628   16.139  -1.9600   13.401   3.0946   1.3579   2.8305   1.2398 0.2640743 1.838799 
1 1 1  -33    6   24 o   6.2486   0.9215   42.788   11.135   38.787   16.075   46.478   15.439   5.9331   1.3806   6.5642   1.2210 -0.6310806 1.843063 
1 1 1  -33    6   25 o   10.711   0.7455  119.782   15.176  117.494   25.625  121.018   18.834   10.566   1.2126   10.856   0.8674 -0.2900534 1.490927 
1 1 1  -33    6   26 o   4.8376   1.0944   25.897   11.664   20.515   21.237   28.222   13.958   4.6262   1.7196   5.0491   1.3543 -0.4228616 2.188891 
1 1 1  -33    6   27 o   9.5978   0.8134   99.841   14.084   90.235   25.459  104.076   16.906   9.1397   1.3928   10.056   0.8406 -0.9162292 1.626791 
1 1 1  -33    6   28 o   4.7564   1.0699   19.823   11.254   41.445   20.414   10.382   13.489   5.9699   1.6532   3.5429   1.3585 2.426913 2.139746 
1 1 1  -33    6   29 o   8.8757   0.7741   73.513   12.868  120.682   23.624   53.613   15.344   10.645   1.1097   7.1066   1.0796 3.538198 1.548160 
1 1 1  -33    6   30 o   6.3031   0.9716   52.073   12.003   23.361   20.886   66.235   14.668   4.6588   1.7101   7.9474   0.9228 -3.288597 1.943230 
1 1 1  -33    6   31 o   10.793   0.6087  119.622   12.993  147.627   19.724   98.152   17.270   11.908   0.8282   9.6790   0.8922 2.228901 1.217309 
1 1 1  -33    6   32 o   6.0995   0.8965   40.676   10.779   56.477   16.513   28.943   14.229   7.2112   1.1449   4.9879   1.3798 2.223245 1.792968 
1 1 1  -33    6   33 f   6.0549   1.0191   40.241   11.571   55.680   20.627   33.152   13.977   6.7797   1.5544   5.3301   1.3184 1.449615 2.038221 
1 1 1  -33    6   34 o   6.3221   0.9426   40.818   11.583   72.802   20.195   25.139   14.140   8.0439   1.2553   4.6003   1.4064 3.443611 1.885154 
1 1 1  -33    6   35 o   4.6343   1.0752   23.946   11.057   36.396   19.302   17.863   13.491   5.3132   1.6464   3.9554   1.3834 1.357862 2.150467 
1 1 1  -33    7    1 o   18.169   0.8355  338.456   30.330  318.803   42.182  359.491   43.641   17.617   1.1972   18.720   1.1656 -1.103373 1.670902 
1 1 1  -33    7    2 o   17.140   0.8429  302.745   28.772  326.486   40.109  277.580   41.295   17.860   1.1229   16.420   1.2575 1.439861 1.685881 
1 1 1  -33    7    3 o   7.1058   1.3476   55.763   19.548   56.399   27.360   55.100   27.939   7.1484   1.8863   7.0632   1.9251 0.8518648E-01 2.695189 
1 1 1  -33    7    4 o   10.638   1.0878  118.374   22.301   94.292   30.200  147.257   33.073   9.3499   1.6766   11.926   1.3866 -2.575745 2.175691 
1 1 1  -33    7    5 o   4.9444   1.2948   18.776   17.961   34.010   25.222   3.1051   25.582   5.7262   1.8934   4.1626   1.7667 1.563618 2.589622 
1 1 1  -33    7    6 o   4.2085   1.2035   2.6306   17.196   23.819   24.370 -18.3821   24.269   5.0948   1.8508   3.3222   1.5389 1.772615 2.406942 
1 1 1  -33    7    7 o   4.8321   1.3068   18.485   17.647   16.278   25.234   20.597   24.687   4.7343   1.8464   4.9300   1.8498 -0.1957650 2.613625 
1 1 1  -33    7    8 o   13.623   0.8733  190.879   23.619  161.973   32.805  221.995   34.035   12.529   1.3092   14.718   1.1563 -2.188926 1.746687 
1 1 1  -33    7    9 o   11.056   1.1139  132.586   22.515   80.415   31.217  189.150   32.504   8.5410   1.8785   13.571   1.1976 -5.030000 2.227784 
1 1 1  -33    7   10 o   6.4155   1.1553   40.325   14.036   59.800   25.662   32.011   16.767   7.3783   1.7631   5.4527   1.4935 1.925600 2.310628 
1 1 1  -33    7   11 o   2.9258   0.9618 -13.5506   12.348 -12.4433   22.465 -14.0300   14.782   3.3384   1.5219   2.5132   1.1764 0.8252678 1.923559 
1 1 1  -33    7   12 o   7.6129   1.1711   69.129   15.012   48.257   31.826   75.102   17.025   6.6454   2.1217   8.5805   0.9921 -1.935112 2.342219 
1 1 1  -33    7   13 o   7.2691   1.0975   40.758   14.776  102.313   30.700   22.200   16.857   9.8637   1.5562   4.6744   1.5480 5.189299 2.195000 
1 1 1  -33    7   14 o   6.6977   1.0716   62.100   14.845   5.2917   30.033   80.466   17.077   4.5160   1.9154   8.8793   0.9616 -4.363302 2.143202 
1 1 1  -33    7   15 o   7.8452   1.1368   76.878   14.800   46.517   30.544   86.193   16.918   6.4961   2.0790   9.1942   0.9201 -2.698112 2.273523 
1 1 1  -33    7   16 o   24.085   0.6510  569.113   29.131  653.917   53.450  533.279   34.744   25.235   1.0590   22.936   0.7574 2.299316 1.302013 
1 1 1  -33    7   17 o   9.0155   0.9467   75.277   15.419  108.881   30.851   64.088   17.802   10.149   1.5199   7.8822   1.1292 2.266581 1.893499 
1 1 1  -33    7   18 o   9.4548   1.0460   99.840   16.388   86.871   31.826  104.519   19.118   8.8007   1.8660   10.109   0.9456 -1.308140 2.091927 
1 1 1  -33    7   19 o   4.6015   1.1202   21.001   14.152 -14.0692   28.029   33.001   16.396   3.7100   1.6947   5.4929   1.4654 -1.782960 2.240349 
1 1 1  -33    7   20 o   14.943   0.7002  211.855   19.276  276.148   36.713  187.387   22.648   16.330   1.1241   13.556   0.8353 2.773456 1.400494 
1 1 1  -33    7   21 o   4.9314   1.1027   26.712   12.745   13.713   20.945   34.356   16.061   4.2759   1.6781   5.5868   1.4310 -1.310851 2.205398 
1 1 1  -33    7   22 o   6.4498   1.1167   46.340   13.703   46.089   23.890   46.463   16.729   6.3660   1.7975   6.5337   1.3255 -0.1677680 2.233392 
1 1 1  -33    7   23 o   4.7544   1.1044   17.858   12.348   41.582   21.643   6.4090   15.035   6.0653   1.7103   3.4435   1.3978 2.621834 2.208826 
1 1 1  -33    7   24 o   3.4170   1.0128   3.9233   11.648  -2.4431   18.883   7.8336   14.799   3.3288   1.4646   3.5051   1.3994 -0.1762693 2.025647 
1 1 1  -33    7   25 o   14.229   0.6724  207.752   17.979  213.586   31.457  204.921   21.911   14.299   1.1000   14.160   0.7737 0.1394835 1.344832 
1 1 1  -33    7   26 o   7.0413   1.0019   54.221   12.836   54.866   23.176   53.935   15.417   6.9011   1.6922   7.1816   1.0734 -0.2804761 2.003885 
1 1 1  -33    7   27 o   6.1680   0.8689   42.038   10.434   32.606   15.179   50.486   14.366   5.3888   1.3969   6.9473   1.0339 -1.558452 1.737878 
1 1 1  -33    7   28 o   8.0964   0.7155   68.427   11.514   72.163   17.445   65.543   15.328   8.2749   1.0541   7.9180   0.9679 0.3568816 1.431064 
1 1 1  -33    7   29 o   9.8223   0.6494  100.772   12.698  103.228   18.972   98.778   17.090   9.9116   0.9570   9.7330   0.8779 0.1786270 1.298732 
1 1 1  -33    7   30 o   2.8966   0.8865   0.3441   9.5425  -5.8737   15.130   4.4507   12.296   2.7735   1.2584   3.0196   1.2491 -0.2460988 1.773094 
1 1 1  -33    7   31 o   3.5022   0.9650   10.330   9.6719   8.3926   15.287   11.623   12.489   3.4811   1.4108   3.5232   1.3170 -0.4204011E-01 1.929927 
1 1 1  -33    7   32 o   10.164   0.6828  107.126   13.519  122.628   22.273   98.083   17.011   10.680   1.0428   9.6479   0.8816 1.031714 1.365522 
1 1 1  -33    7   33 o   3.2637   0.9810   4.1213   10.558   8.9122   18.484   1.8016   12.862   3.6534   1.5230   2.8741   1.2370 0.7792876 1.962067 
1 1 1  -33    7   34 o   8.2380   0.7867   70.951   12.470   89.763   21.484   61.394   15.313   8.9564   1.1994   7.5196   1.0182 1.436823 1.573301 
1 1 1  -33    7   35 o   7.2844   0.9485   66.036   12.467   50.937   21.005   74.248   15.491   6.2771   1.6510   8.2916   0.9341 -2.014477 1.896958 
1 1 1  -33    8    1 o   5.6944   1.3728   32.817   18.862   26.512   26.208   39.592   27.168   5.3038   1.9204   6.0850   1.9622 -0.7811770 2.745547 
1 1 1  -33    8    2 o   9.8829   1.0811  102.110   21.345  100.891   29.449  103.461   30.983   9.8294   1.4980   9.9364   1.5591 -0.1069384 2.162125 
1 1 1  -33    8    3 o   8.5964   1.2366   80.579   20.531   75.840   28.484   85.703   29.618   8.3213   1.7662   8.8715   1.7314 -0.5502186 2.473298 
1 1 1  -33    8    4 o   9.1570   1.1680   90.511   20.597   89.475   28.704   91.611   29.573   9.1079   1.6359   9.2061   1.6676 -0.9820271E-01 2.336000 
1 1 1  -33    8    5 o   10.350   1.0757  114.056   21.460  132.469   30.184   95.236   30.517   11.317   1.3335   9.3832   1.6882 1.934154 2.151362 
1 1 1  -33    8    6 o   11.278   0.9509  131.062   21.384  118.047   29.293  145.912   31.290   10.673   1.3723   11.882   1.3166 -1.209575 1.901771 
1 1 1  -33    8    7 o   4.0471   1.1668  -2.6007   16.867   23.992   24.158 -27.8928   23.560   5.0873   1.8435   3.0069   1.4307 2.080366 2.333536 
1 1 1  -33    8    8 o   4.2383   1.1477   13.232   12.990   16.860   22.477   11.413   15.917   4.6036   1.7564   3.8729   1.4779 0.7306457 2.295455 
1 1 1  -33    8    9 o   9.7746   0.8407   96.683   15.326  102.580   27.422   94.005   18.481   9.9417   1.3791   9.6076   0.9618 0.3341799 1.681409 
1 1 1  -33    8   10 o   4.6791   1.1884   17.261   13.316   30.688   24.366   11.542   15.901   5.4814   1.8616   3.8768   1.4777 1.604649 2.376772 
1 1 1  -33    8   11 o   9.4338   0.8785   84.673   15.493  113.077   28.741   73.038   18.395   10.427   1.3783   8.4410   1.0896 1.985569 1.756947 
1 1 1  -33    8   12 o   13.414   0.7579  178.986   18.555  198.103   34.848  171.421   21.921   13.837   1.2593   12.992   0.8436 0.8447437 1.515750 
1 1 1  -33    8   13 o   7.0433   1.1874   44.854   14.759   79.972   30.614   34.220   16.847   8.4757   1.8573   5.6109   1.4799 2.864873 2.374826 
1 1 1  -33    8   14 o   8.5089   1.0568   73.288   15.375   86.295   30.978   69.036   17.711   8.8202   1.8166   8.1976   1.0802 0.6225843 2.113502 
1 1 1  -33    8   15 o   9.6196   1.0021   98.674   16.001   97.150   32.029   99.181   18.471   9.3839   1.7715   9.8553   0.9371 -0.4713821 2.004125 
1 1 1  -33    8   16 o   6.6068   1.2029   42.502   14.170   62.600   29.305   36.370   16.188   7.4338   1.9476   5.7798   1.4124 1.654054 2.405857 
1 1 1  -33    8   17 o   5.9294   1.1891   39.930   13.446   30.486   29.179   42.476   15.151   5.5650   2.0246   6.2937   1.2477 -0.7287664 2.378171 
1 1 1  -33    8   18 o   21.756   0.6681  479.223   26.836  498.271   48.693  470.914   32.162   21.969   1.1082   21.543   0.7465 0.4261417 1.336179 
1 1 1  -33    8   19 o   5.2837   1.2522   27.684   14.011   33.136   28.390   25.928   16.110   5.6569   2.0045   4.9106   1.5012 0.7463140 2.504309 
1 1 1  -33    8   20 o   6.2626   1.1795   38.841   14.098   60.245   26.276   30.189   16.706   7.2792   1.8120   5.2459   1.5104 2.033270 2.358952 
1 1 1  -33    8   21 o   12.083   0.7445  156.624   16.608  135.129   28.548  167.620   20.418   11.346   1.2581   12.820   0.7963 -1.473800 1.488936 
1 1 1  -33    8   22 o   3.3766   1.0073   2.4453   11.883  -8.3603   19.525   8.8018   14.975   3.1658   1.4337   3.5875   1.4154 -0.4217098 2.014621 
1 1 1  -33    8   23 o   6.8683   1.0468   52.492   13.423   48.553   23.494   54.401   16.355   6.5163   1.7609   7.2203   1.1326 -0.7039700 2.093692 
1 1 1  -33    8   24 o   5.0744   1.0076   28.657   10.717   32.093   14.578   24.617   15.808   5.3889   1.3542   4.7598   1.4924 0.6291094 2.015260 
1 1 1  -33    8   25 o   2.9770   0.9088   0.0469   9.8783  -0.7517   13.874   0.8679   14.068   2.9254   1.2719   3.0285   1.2984 -0.1030667 1.817524 
1 1 1  -33    8   26 o   5.6408   0.9064   34.672   10.651   18.455   14.760   52.294   15.386   4.2223   1.4487   7.0593   1.0898 -2.836984 1.812876 
1 1 1  -33    8   27 o   2.9844   0.8568  -2.1398   9.1769   14.459   13.417 -16.7297   12.579   3.8414   1.3762   2.1274   1.0211 1.713927 1.713670 
1 1 1  -33    8   28 o   5.8707   0.8847   36.605   10.688   62.746   16.332   17.023   14.135   7.6966   1.0610   4.0448   1.4160 3.651818 1.769387 
1 1 1  -33    8   29 o   4.9164   0.9787   28.329   10.394   19.029   15.881   35.298   13.747   4.2335   1.4993   5.5993   1.2583 -1.365771 1.957304 
1 1 1  -33    8   30 o   8.0539   0.7359   68.118   11.681   86.041   17.530   53.806   15.665   9.0259   0.9711   7.0819   1.1060 1.944045 1.471795 
1 1 1  -33    8   31 o   6.8052   0.9637   58.717   12.236   33.896   20.231   73.036   15.365   5.2905   1.6919   8.3199   0.9234 -3.029438 1.927485 
1 1 1  -33    8   32 o   6.9121   0.9361   52.250   11.920   65.023   20.824   46.025   14.537   7.4308   1.4533   6.3934   1.1804 1.037363 1.872245 
1 1 1  -33    8   33 o   3.8713   1.0483   14.615   10.839   16.772   18.944   13.566   13.216   4.0879   1.5983   3.6546   1.3569 0.4332376 2.096603 
1 1 1  -33    8   34 o   16.830   0.5458  294.496   18.235  327.062   27.951  270.367   24.060   17.606   0.7938   16.053   0.7494 1.552885 1.091621 
1 1 1  -33    9    1 o   17.688   0.7080  321.643   23.400  314.076   40.886  325.329   28.536   17.462   1.1707   17.913   0.7965 -0.4506454 1.415953 
1 1 1  -33    9    2 f   17.592   0.7090  318.531   23.283  309.249   40.699  323.047   28.387   17.332   1.1741   17.853   0.7950 -0.5215397 1.417951 
1 1 1  -33    9    3 o   7.3453   1.1221   54.671   15.255   73.004   27.029   46.100   18.480   8.1630   1.7103   6.5276   1.4530 1.635433 2.244159 
1 1 1  -33    9    4 o   11.600   0.7926  130.210   17.465  163.736   31.079  114.738   21.114   12.598   1.2335   10.602   0.9957 1.995078 1.585249 
1 1 1  -33    9    5 o   3.5081   1.0689  -0.2167   13.157   2.0335   21.738  -1.5177   16.529   3.8153   1.6242   3.2009   1.3899 0.6143844 2.137758 
1 1 1  -33    9    6 o   4.2641   1.1379   5.9840   13.254   32.190   24.151  -5.3106   15.855   5.5649   1.8533   2.9634   1.3208 2.601473 2.275837 
1 1 1  -33    9    7 o   5.3680   1.2489   29.313   16.161   16.909   23.487   40.466   22.272   4.6511   1.7904   6.0848   1.7417 -1.433668 2.497767 
1 1 1  -33    9    8 o   3.2849   1.0578 -11.2321   15.144 -13.3277   23.285  -9.6960   19.936   3.3752   1.5428   3.1947   1.4475 0.1805027 2.115586 
1 1 1  -33    9    9 o   9.4789   1.0585   97.034   19.154   83.856   28.734  107.572   25.695   8.7600   1.7014   10.198   1.2598 -1.437855 2.117079 
1 1 1  -33    9   10 o   17.263   0.7703  305.371   26.506  311.399   39.263  300.323   35.928   17.403   1.1281   17.122   1.0491 0.2805958 1.540524 
1 1 1  -33    9   11 o   5.3421   1.2507   30.350   16.089   14.965   27.257   38.575   19.931   4.7485   1.8980   5.9357   1.6294 -1.187216 2.501429 
1 1 1  -33    9   12 o   17.126   0.7980  297.560   27.014  330.627   42.254  274.702   35.131   17.895   1.1806   16.356   1.0739 1.539186 1.595961 
1 1 1  -33    9   13 o   4.8534   1.2211   22.700   13.366   17.094   29.159   24.191   15.038   4.9351   1.9662   4.7718   1.4486 0.1633649 2.442200 
1 1 1  -33    9   14 o   7.0728   1.1591   61.171   14.819   37.226   30.252   68.731   16.998   5.9622   2.0725   8.1835   1.0386 -2.221272 2.318129 
1 1 1  -33    9   15 o   16.685   0.6965  277.933   20.970  302.124   39.983  268.755   24.629   17.092   1.1697   16.278   0.7565 0.8140965 1.392985 
1 1 1  -33    9   16 o   11.084   0.8365  122.751   16.203  136.855   32.632  118.135   18.667   11.403   1.4309   10.766   0.8670 0.6372385 1.673025 
1 1 1  -33    9   17 o   7.6183   1.1120   59.604   14.520   70.024   29.868   56.379   16.616   7.8509   1.9185   7.3857   1.1249 0.4652243 2.223934 
1 1 1  -33    9   18 o   4.1928   1.1849   8.0822   13.278   23.339   26.912   3.1728   15.266   5.0908   1.9267   3.2949   1.3797 1.795921 2.369773 
1 1 1  -33    9   19 f   7.6548   1.1496   72.129   15.482   47.001   30.030   81.226   18.069   6.4330   2.0618   8.8765   1.0178 -2.443438 2.299292 
1 1 1  -33    9   20 o   11.598   0.7684  137.638   16.576  144.608   29.707  134.487   19.975   11.735   1.2658   11.461   0.8714 0.2732744 1.536738 
1 1 1  -33    9   21 o   7.9127   0.9769   70.521   13.964   58.202   23.675   77.093   17.293   7.1833   1.6782   8.6420   1.0005 -1.458709 1.953796 
1 1 1  -33    9   22 o   10.327   0.7779  106.576   15.270  125.352   26.853   97.603   18.563   10.923   1.2292   9.7320   0.9537 1.190615 1.555813 
1 1 1  -33    9   23 o   9.0101   0.9103   88.786   14.735   81.177   25.558   92.575   18.033   8.5498   1.5518   9.4704   0.9521 -0.9205780 1.820584 
1 1 1  -33    9   24 o   4.9727   1.1321   23.732   12.557   39.822   21.534   15.442   15.457   5.9012   1.7194   4.0441   1.4732 1.857093 2.264254 
1 1 1  -33    9   25 o   3.7912   0.9368   9.8301   10.202   26.193   14.545  -6.0154   14.314   4.8590   1.4124   2.7233   1.2309 2.135648 1.873510 
1 1 1  -33    9   26 o   3.9674   0.9752   14.074   10.241   25.276   14.606   3.2417   14.364   4.7653   1.4234   3.1695   1.3333 1.595865 1.950374 
1 1 1  -33    9   27 o   4.1882   0.9481   17.448   9.8957   29.932   14.070   5.2271   13.920   5.1481   1.3499   3.2283   1.3316 1.919879 1.896197 
1 1 1  -33    9   28 o   7.5957   0.7539   61.775   11.326   57.775   16.938   65.009   15.233   7.3324   1.1550   7.8590   0.9692 -0.5266643 1.507754 
1 1 1  -33    9   29 o   4.9166   0.8340   27.531   9.9910   1.8321   15.060   47.733   13.353   3.1149   1.3396   6.7184   0.9937 -3.603451 1.667944 
1 1 1  -33    9   30 o   8.8308   0.6997   84.789   11.989   69.260   18.043   97.064   16.042   8.0138   1.1258   9.6478   0.8314 -1.634057 1.399461 
1 1 1  -33    9   31 o   4.0406   1.0537   16.063   10.620   21.274   18.881   13.652   12.844   4.4065   1.6247   3.6747   1.3422 0.7317657 2.107440 
1 1 1  -33    9   32 o   2.9420   0.9177   0.1107   10.218  -7.1729   18.360   3.3788   12.298   2.9701   1.3622   2.9138   1.2302 0.5631924E-01 1.835472 
1 1 1  -33    9   33 o   2.9678   0.9289  -9.1682   10.486   14.141   19.015 -19.3552   12.570   3.9252   1.5794   2.0105   0.9783 1.914644 1.857895 
1 1 1  -33    9   34 o   4.9452   1.0630   30.790   11.234   27.739   19.749   32.249   13.659   4.6991   1.6711   5.1914   1.3143 -0.4923277 2.126012 
1 1 1  -33   10    1 o   16.868   0.7144  293.123   22.561  285.991   39.263  296.638   27.566   16.643   1.1796   17.094   0.8063 -0.4510021 1.428815 
1 1 1  -33   10    2 o   9.6792   0.8960   93.041   16.476  110.482   29.059   84.778   20.002   10.277   1.4138   9.0814   1.1012 1.195524 1.792086 
1 1 1  -33   10    3 o   12.096   0.8075  150.196   18.381  152.066   31.963  149.272   22.468   12.093   1.3215   12.099   0.9285 -0.6296158E-02 1.615100 
1 1 1  -33   10    4 o   17.681   0.7062  324.644   23.181  305.678   40.589  333.824   28.240   17.215   1.1789   18.147   0.7781 -0.9318638 1.412496 
1 1 1  -33   10    5 o   7.1033   1.1112   54.142   14.503   54.143   26.704   54.141   17.272   6.9638   1.8755   7.2429   1.1923 -0.2791510 2.222401 
1 1 1  -33   10    6 o   11.378   0.9056  135.078   20.466  123.167   29.763  145.763   28.189   10.871   1.3690   11.886   1.1858 -1.015558 1.811125 
1 1 1  -33   10    7 o   6.7911   1.2256   48.591   17.406   75.623   26.505   28.093   23.080   8.3176   1.6516   5.2646   1.8113 3.052946 2.451238 
1 1 1  -33   10    8 o   3.9391   1.1043   4.6983   14.841 -23.1518   23.931   22.106   18.919   3.1453   1.4800   4.7329   1.6393 -1.587559 2.208574 
1 1 1  -33   10    9 o   5.5563   1.1474   30.286   16.264  -1.0189   23.749   57.940   22.321   3.8339   1.6654   7.2787   1.5787 -3.444854 2.294758 
1 1 1  -33   10   10 o   6.6930   1.2139   49.138   16.590   63.120   24.167   36.676   22.815   7.5790   1.6418   5.8069   1.7884 1.772053 2.427749 
1 1 1  -33   10   11 o   24.093   0.7623  592.957   36.567  634.252   54.977  560.195   48.969   24.823   1.1074   23.363   1.0480 1.459320 1.524676 
1 1 1  -33   10   12 o   13.520   0.8693  187.191   23.076  201.744   36.816  177.773   29.615   13.910   1.3234   13.131   1.1277 0.7785959 1.738668 
1 1 1  -33   10   13 o   7.9996   1.1831   80.760   17.908   38.485   30.843  102.262   21.996   6.0366   2.0929   9.9627   1.1039 -3.926096 2.366209 
1 1 1  -33   10   14 o   16.305   0.7953  272.372   25.590  286.711   39.955  262.400   33.321   16.631   1.2012   15.980   1.0426 0.6508570 1.590592 
1 1 1  -33   10   15 o   5.0796   1.1822   28.243   13.571   12.115   28.227   33.092   15.478   4.6491   1.9045   5.5101   1.4013 -0.8610225 2.364427 
1 1 1  -33   10   16 o   4.2778   1.0882   17.515   12.554 -14.0910   27.662   25.714   14.089   3.6789   1.6817   4.8766   1.3816 -1.197699 2.176405 
1 1 1  -33   10   17 o   3.4213   1.0739  -8.7033   11.677   12.222   26.613 -13.6917   12.994   4.5433   1.8538   2.2993   1.0846 2.243977 2.147763 
1 1 1  -33   10   18 o   9.0711   1.0365   92.631   14.818   81.637   31.003   95.886   16.869   8.4599   1.8810   9.6822   0.8711 -1.222336 2.072968 
1 1 1  -33   10   19 o   9.3414   0.8866   77.522   14.995  129.409   30.159   60.483   17.283   11.058   1.3637   7.6250   1.1333 3.432877 1.773153 
1 1 1  -33   10   20 o   9.3129   0.9768  100.071   15.117   78.123   28.174  108.943   17.913   8.3129   1.7500   10.313   0.8685 -2.000156 1.953623 
1 1 1  -33   10   21 o   9.4557   0.8569   95.683   15.058   88.167   26.047   99.456   18.454   9.0824   1.4339   9.8289   0.9388 -0.7464285 1.713892 
1 1 1  -33   10   22 f   4.7554   1.1433   23.870   12.680   20.316   22.146   25.604   15.465   4.6716   1.7522   4.8391   1.4691 -0.1674976 2.286570 
1 1 1  -33   10   23 o   5.0135   1.0981   28.341   12.235   20.742   20.439   32.585   15.274   4.6136   1.6920   5.4135   1.4002 -0.7999334 2.196228 
1 1 1  -33   10   24 o   10.617   0.8026  125.270   15.341  100.700   26.817  137.221   18.704   9.6703   1.3866   11.564   0.8087 -1.893736 1.605192 
1 1 1  -33   10   25 o   10.021   0.8170  108.939   15.177   97.870   26.131  114.574   18.644   9.5146   1.3732   10.528   0.8855 -1.013250 1.633928 
1 1 1  -33   10   26 o   8.8097   0.6843   80.906   11.947   67.303   16.456   96.067   17.373   8.0040   1.0280   9.6154   0.9034 -1.611445 1.368564 
1 1 1  -33   10   27 o   6.9724   0.8409   52.809   11.418   46.074   15.713   60.341   16.619   6.4230   1.2682   7.5217   1.1047 -1.098732 1.681880 
1 1 1  -33   10   28 o   5.8239   0.9256   38.751   10.823   28.580   15.801   47.741   14.855   4.9717   1.4795   6.6761   1.1126 -1.704406 1.851124 
1 1 1  -33   10   29 o   4.1632   0.9170   18.042   10.017  -0.2731   15.263   31.899   13.276   3.0248   1.3241   5.3016   1.2690 -2.276732 1.833999 
1 1 1  -33   10   30 o   2.8730   0.8786  -1.2538   9.9968 -20.1047   17.466   7.9304   12.191   2.5231   1.2090   3.2229   1.2753 -0.6998506 1.757290 
1 1 1  -33   10   31 o   12.980   0.5867  174.228   15.006  193.058   23.743  161.701   19.365   13.517   0.8783   12.442   0.7782 1.074391 1.173429 
1 1 1  -33   10   32 f   7.0864   0.8860   52.768   11.869   75.278   20.439   41.316   14.579   8.1904   1.2477   5.9824   1.2583 2.208066 1.772082 
1 1 1  -33   10   33 o   4.6352   1.1417   25.900   12.742   29.966   20.417   23.306   16.308   4.8628   1.7019   4.4075   1.5222 0.4553528 2.283317 
1 1 1  -33   11    1 o   10.276   0.8710  105.876   17.091  121.982   29.651   97.862   20.915   10.797   1.3731   9.7557   1.0719 1.041469 1.741954 
1 1 1  -33   11    2 o   17.476   0.7004  312.869   22.927  312.210   40.097  313.189   27.946   17.390   1.1528   17.562   0.7956 -0.1719112 1.400734 
1 1 1  -33   11    3 o   8.1155   1.0111   64.083   15.357   91.451   27.373   51.513   18.551   9.3237   1.4679   6.9074   1.3910 2.416279 2.022274 
1 1 1  -33   11    4 o   10.861   0.8253  124.074   16.854  114.668   28.610  129.073   20.858   10.476   1.3655   11.245   0.9274 -0.7691288 1.650606 
1 1 1  -33   11    5 o   8.7492   1.0681   80.902   18.099   87.771   28.051   76.004   23.689   8.9755   1.6224   8.5230   1.3897 0.4524899 2.136233 
1 1 1  -33   11    6 o   4.0937   1.1717   7.3888   15.385   18.045   21.814  -3.1588   21.703   4.6042   1.7366   3.5833   1.5735 1.020910 2.343413 
1 1 1  -33   11    7 o   8.2187   1.1404   71.754   18.284  106.431   27.624   44.720   24.391   10.092   1.3687   6.3459   1.8245 3.745581 2.280785 
1 1 1  -33   11    8 o   6.2519   1.2764   43.724   16.980   36.676   25.628   49.240   22.671   5.8396   1.9074   6.6643   1.6965 -0.8246598 2.552760 
1 1 1  -33   11    9 o   14.826   0.7855  228.451   23.037  208.466   34.194  245.062   31.174   14.189   1.2050   15.463   1.0080 -1.274925 1.571003 
1 1 1  -33   11   10 o   9.1454   0.8977   88.370   15.916   93.720   20.574   80.396   25.117   9.5447   1.0778   8.7461   1.4359 0.7986393 1.795387 
1 1 1  -33   11   11 o   5.5593   1.2058   32.460   15.405   46.917   22.019   18.598   21.561   6.5025   1.6808   4.6160   1.7294 1.886545 2.411643 
1 1 1  -33   11   12 o   11.726   0.7769  142.631   18.020  148.954   24.133  134.662   27.093   12.052   1.0012   11.401   1.1882 0.6505718 1.553759 
1 1 1  -33   11   13 o   11.327   0.7589  131.456   17.033  108.590   23.259  157.898   25.013   10.251   1.1345   12.403   1.0083 -2.152334 1.517815 
1 1 1  -33   11   14 o   7.9052   1.0614   70.752   16.036   95.942   22.079   42.626   23.330   9.6277   1.1467   6.1826   1.7864 3.445124 2.122710 
1 1 1  -33   11   15 o   17.382   0.7691  306.008   26.462  357.364   41.159  269.823   34.549   18.591   1.1070   16.173   1.0681 2.418434 1.538260 
1 1 1  -33   11   16 o   12.337   0.7939  154.088   17.372  166.077   33.923  149.826   20.226   12.556   1.3508   12.118   0.8346 0.4388294 1.587854 
1 1 1  -33   11   17 o   3.5883   1.0982  -5.2142   12.229   16.225   26.330 -11.1111   13.809   4.6921   1.8687   2.4845   1.1543 2.207607 2.196416 
1 1 1  -33   11   18 o   9.5138   0.9251   92.798   15.223  100.784   30.848   90.227   17.503   9.6572   1.5972   9.3704   0.9339 0.2867212 1.850170 
1 1 1  -33   11   19 o   5.5944   1.0399   38.858   13.653   1.9788   25.895   53.059   16.068   4.0497   1.7491   7.1392   1.1254 -3.089476 2.079831 
1 1 1  -33   11   20 o   4.4353   1.1214   19.582   12.543   10.932   22.258   23.608   15.183   4.1906   1.7009   4.6800   1.4618 -0.4894018 2.242765 
1 1 1  -33   11   21 o   7.7001   0.9459   59.904   13.800   79.626   23.708   49.797   16.972   8.6405   1.3719   6.7597   1.3026 1.880759 1.891840 
1 1 1  -33   11   22 o   2.7610   0.9087 -16.2104   11.373  -1.9912   19.722 -23.2946   13.921   3.4084   1.4982   2.1136   1.0287 1.294803 1.817417 
1 1 1  -33   11   23 o   8.4587   0.8705   73.204   14.032   84.825   24.450   67.497   17.134   8.8814   1.3765   8.0360   1.0661 0.8453856 1.741046 
1 1 1  -33   11   24 o   4.3074   1.0964   14.635   11.838   30.748   20.614   6.7070   14.460   5.2319   1.7108   3.3829   1.3717 1.849028 2.192779 
1 1 1  -33   11   25 o   2.9229   0.9267 -12.8406   11.094   8.4448   18.934 -23.9702   13.691   3.7866   1.5565   2.0591   1.0061 1.727506 1.853341 
1 1 1  -33   11   26 o   8.2643   0.7288   73.076   11.736   91.546   16.656   54.865   16.539   9.3723   0.8886   7.1562   1.1555 2.216062 1.457680 
1 1 1  -33   11   27 o   6.7903   0.8242   50.243   10.972   49.711   15.551   50.769   15.482   6.6994   1.2049   6.8811   1.1249 -0.1817527 1.648451 
1 1 1  -33   11   28 o   5.1289   0.9667   30.332   10.534   40.990   14.812   19.427   14.983   6.0296   1.2685   4.2283   1.4591 1.801300 1.933423 
1 1 1  -33   11   29 o   6.2912   0.8929   44.161   10.806   52.484   16.270   37.593   14.454   6.8424   1.2343   5.7399   1.2904 1.102412 1.785706 
1 1 1  -33   11   30 o   6.8943   0.9676   54.082   12.768   63.822   19.722   47.055   16.753   7.4243   1.3790   6.3643   1.3576 1.060005 1.935121 
1 1 1  -33   11   31 o   3.6332   1.0418   8.2628   11.878   19.028   18.643   0.9066   15.411   4.2189   1.6020   3.0476   1.3324 1.171219 2.083638 
1 1 1  -33   11   32 o   5.1075   1.1136   31.873   13.337   46.076   18.982   18.024   18.744   6.0907   1.5534   4.1243   1.5961 1.966484 2.227201 
1 1 1  -33   11   33 o   17.507   0.6768  343.622   22.544  386.386   29.193  280.436   35.486   19.153   0.7621   15.861   1.1187 3.292505 1.353594 
1 1 1  -33   12    1 o   12.256   0.8270  161.876   18.585  137.894   32.209  173.847   22.756   11.455   1.4059   13.058   0.8714 -1.603259 1.654053 
1 1 1  -33   12    2 o   6.2711   1.1905   44.813   14.958   36.695   25.917   48.868   18.317   5.8325   1.9188   6.7097   1.4098 -0.8771544 2.381029 
1 1 1  -33   12    3 o   7.9475   1.0766   70.603   15.437   60.866   27.235   75.213   18.738   7.3518   1.8529   8.5432   1.0967 -1.191400 2.153113 
1 1 1  -33   12    4 o   9.7020   0.8747   92.059   16.095  116.239   28.746   81.017   19.426   10.536   1.3641   8.8675   1.0953 1.668985 1.749437 
1 1 1  -33   12    5 o   5.0085   0.9740   16.869   15.353 -42.3064   24.077   57.421   19.931   2.7315   1.3346   7.2854   1.4189 -4.553882 1.947939 
1 1 1  -33   12    6 o   7.2602   1.0577   57.523   14.777   58.302   19.878   56.559   22.092   7.3479   1.4038   7.1726   1.5825 0.1752067 2.115408 
1 1 1  -33   12    7 o   10.506   1.0605  139.325   18.222  198.884   23.866   56.070   28.217   13.974   0.8539   7.0381   1.9415 6.936137 2.120979 
1 1 1  -33   12    8 o   15.092   0.6975  235.499   20.502  243.467   26.452  223.511   32.446   15.460   0.8555   14.725   1.1018 0.7355289 1.394905 
1 1 1  -33   12    9 o   7.6146   1.0431   63.549   15.271   70.348   20.190   54.459   23.345   8.2300   1.2266   6.9991   1.6874 1.230938 2.086104 
1 1 1  -33   12   10 o   4.0702   1.1369   11.143   13.612   9.2361   18.250   13.535   20.435   3.8787   1.5521   4.2618   1.6617 -0.3830307 2.273809 
1 1 1  -33   12   11 o   9.2040   0.9505   92.855   16.120   59.985   22.908  125.098   22.688   7.3759   1.5990   11.032   1.0283 -3.656042 1.901098 
1 1 1  -33   12   12 o   4.2441   1.1351   11.982   14.166   26.180   20.053  -2.1602   20.014   5.0204   1.6889   3.4678   1.5172 1.552630 2.270272 
1 1 1  -33   12   13 o   12.602   0.7413  164.102   18.531  167.477   24.847  159.870   27.819   12.774   0.9726   12.429   1.1191 0.3450556 1.482651 
1 1 1  -33   12   14 o   8.3979   0.9863   77.465   15.710   91.865   21.389   60.598   23.149   9.4094   1.1366   7.3865   1.6122 2.022907 1.972596 
1 1 1  -33   12   15 o   7.8114   1.0216   67.984   15.247   83.817   20.832   49.716   22.376   8.9740   1.1607   6.6487   1.6816 2.325261 2.043265 
1 1 1  -33   12   16 o   5.9697   1.1748   43.142   16.508   8.8430   28.335   60.767   20.311   4.4769   1.8774   7.4625   1.4126 -2.985617 2.349529 
1 1 1  -33   12   17 o   15.164   0.7351  240.447   19.696  232.016   37.618  243.631   23.118   14.856   1.2661   15.471   0.7471 -0.6151648 1.470103 
1 1 1  -33   12   18 o   13.286   0.7088  172.299   17.349  208.720   32.630  157.945   20.484   14.142   1.1537   12.430   0.8240 1.711813 1.417699 
1 1 1  -33   12   19 o   10.004   0.8801  102.004   15.316  112.443   30.897   98.603   17.635   10.213   1.5126   9.7955   0.9001 0.4176149 1.760168 
1 1 1  -33   12   20 o   10.430   0.7735  106.746   15.507  138.892   26.869   90.690   18.989   11.508   1.1674   9.3524   1.0152 2.155843 1.547068 
1 1 1  -33   12   21 o   7.2346   1.0433   64.185   13.794   40.022   24.088   75.974   16.826   5.9069   1.8407   8.5622   0.9826 -2.655275 2.086538 
1 1 1  -33   12   22 o   8.1749   0.9182   73.967   13.628   66.550   23.110   77.922   16.874   7.6852   1.5569   8.6646   0.9738 -0.9794693 1.836363 
1 1 1  -33   12   23 f   3.3287   1.0106   0.5699   11.353   7.9766   20.079  -2.9104   13.764   3.8583   1.5961   2.7991   1.2400 1.059250 2.021189 
1 1 1  -33   12   24 o   5.4888   1.0069   26.420   12.260   63.817   21.020   7.1414   15.092   7.5327   1.4479   3.4448   1.3997 4.087943 2.013821 
1 1 1  -33   12   25 o   3.6800   1.0529   9.0672   11.505   11.489   19.732   7.8201   14.161   3.9636   1.6040   3.3965   1.3643 0.5671492 2.105752 
1 1 1  -33   12   26 o   6.3448   1.0735   47.687   13.163   43.630   21.713   50.045   16.551   6.0088   1.7196   6.6807   1.2854 -0.6719594 2.146935 
1 1 1  -33   12   27 o   8.0136   0.7995   71.818   11.931   89.929   16.443   51.676   17.340   9.2709   0.8868   6.7562   1.3306 2.514656 1.599041 
1 1 1  -33   12   28 o   6.1412   0.9892   45.712   12.160   55.838   15.700   30.528   19.226   7.2096   1.0888   5.0727   1.6519 2.136923 1.978435 
1 1 1  -33   12   29 o   4.5228   1.1467   23.120   13.301   26.972   18.329   18.834   19.333   4.7779   1.6146   4.2677   1.6288 0.5101995 2.293433 
1 1 1  -33   12   30 o   8.0750   0.9821   78.685   14.727  108.384   20.530   47.205   21.136   10.021   1.0244   6.1294   1.6760 3.891170 1.964287 
1 1 1  -33   12   31 o   2.4265   0.8302 -22.6483   12.326 -26.8004   18.395 -19.2652   16.604   2.4191   1.1785   2.4340   1.1696 -0.1496363E-01 1.660400 
1 1 1  -33   12   32 o   5.0939   1.1662   33.220   13.516   35.251   20.093   31.541   18.266   5.2059   1.6884   4.9818   1.6092 0.2241263 2.332381 
1 1 1  -33   13    1 o   15.297   0.7232  240.142   20.838  242.705   36.149  238.866   25.501   15.286   1.1824   15.309   0.8329 -0.2316856E-01 1.446337 
1 1 1  -33   13    2 o   10.312   0.8516  107.419   16.725  120.869   29.043  100.745   20.458   10.729   1.3535   9.8940   1.0339 0.8352985 1.703141 
1 1 1  -33   13    3 f   7.9126   1.0827   72.347   15.364   55.438   27.064   80.387   18.662   6.9914   1.8903   8.8339   1.0563 -1.842549 2.165366 
1 1 1  -33   13    4 o   5.3017   1.2665   29.561   15.911   25.963   24.851   32.062   20.713   5.1630   1.8699   5.4403   1.7088 -0.2772675 2.533075 
1 1 1  -33   13    5 o   4.3074   1.0383   11.084   13.112 -13.1713   18.473   35.717   18.616   2.9182   1.3485   5.6966   1.5791 -2.778410 2.076540 
1 1 1  -33   13    6 o   6.9410   1.0765   56.303   15.299   79.419   20.359   26.316   23.189   8.7550   1.1627   5.1269   1.8121 3.628078 2.153047 
1 1 1  -33   13    7 o   5.0903   1.1677   26.513   13.544   20.992   17.753   34.200   20.951   4.5888   1.5880   5.5918   1.7124 -1.003029 2.335419 
1 1 1  -33   13    8 o   4.5222   1.1602   19.004   13.806   24.679   18.133   11.176   21.296   4.8624   1.6053   4.1820   1.6755 0.6804662 2.320361 
1 1 1  -33   13    9 o   7.1774   1.0686   58.666   15.111   76.648   20.353   36.577   22.558   8.5908   1.1846   5.7640   1.7788 2.826765 2.137125 
1 1 1  -33   13   10 o   8.3265   0.9498   74.679   15.092   79.269   19.868   68.418   23.204   8.7465   1.1358   7.9065   1.5226 0.8399696 1.899568 
1 1 1  -33   13   11 o   3.8560   1.0862   5.7418   13.637   20.195   19.005  -9.5969   19.579   4.5732   1.6379   3.1389   1.4270 1.434245 2.172373 
1 1 1  -33   13   12 o   3.3017   1.0365  -4.6083   13.690  -7.3424   19.938  -2.1692   18.831   3.2492   1.4621   3.3541   1.4694 -0.1049216 2.072943 
1 1 1  -33   13   13 o   12.105   0.7403  151.211   17.761  149.717   23.545  153.183   27.053   12.061   0.9761   12.149   1.1134 -0.8710194E-01 1.480678 
1 1 1  -33   13   14 o   17.776   0.6641  331.738   22.870  359.965   29.756  291.001   35.747   18.789   0.7918   16.763   1.0663 2.026272 1.328130 
1 1 1  -33   13   15 o   11.606   0.7615  142.450   17.256  158.064   22.978  122.257   26.131   12.404   0.9263   10.808   1.2089 1.595843 1.522947 
1 1 1  -33   13   16 o   6.3602   1.1553   45.513   14.816   50.324   21.096   40.830   20.811   6.6999   1.5970   6.0205   1.6699 0.6793318 2.310619 
1 1 1  -33   13   17 o   6.7075   1.0323   51.912   14.443   78.798   19.873   21.810   21.028   8.6883   1.1437   4.7268   1.7189 3.961500 2.064569 
1 1 1  -33   13   18 o   4.1038   1.1434   13.241   12.369   5.9734   26.770   15.213   13.947   4.2431   1.8043   3.9645   1.4049 0.2786601 2.286768 
1 1 1  -33   13   19 o   8.9417   0.8880   72.213   13.959  113.138   29.555   60.462   15.837   10.256   1.4409   7.6275   1.0382 2.628454 1.775919 
1 1 1  -33   13   20 o   7.6139   0.9356   57.573   13.258   78.905   24.026   48.235   15.897   8.5660   1.4024   6.6617   1.2387 1.904333 1.871150 
1 1 1  -33   13   21 o   11.219   0.7459  129.170   15.794  138.878   27.665  124.476   19.236   11.451   1.2080   10.987   0.8754 0.4631844 1.491835 
1 1 1  -33   13   22 o   4.7782   1.1653   24.184   13.240   26.170   21.435   22.959   16.835   4.9418   1.7427   4.6146   1.5475 0.3271956 2.330610 
1 1 1  -33   13   23 o   9.9026   0.8592  109.100   15.939   89.759   26.060  120.659   20.146   9.0411   1.4412   10.764   0.9358 -1.723035 1.718373 
1 1 1  -33   13   24 o   4.7939   1.1020   26.491   12.823   13.040   20.879   34.638   16.248   4.1046   1.6538   5.4833   1.4569 -1.378668 2.203998 
1 1 1  -33   13   25 o   3.5788   1.0352   2.6802   12.540   20.103   19.097 -10.5268   16.627   4.4080   1.6323   2.7495   1.2736 1.658556 2.070374 
1 1 1  -33   13   26 o   4.5526   1.0277   17.804   12.795   43.403   18.627  -5.0618   17.604   6.0720   1.5335   3.0332   1.3686 3.038866 2.055362 
1 1 1  -33   13   27 o   6.5460   1.0578   53.118   14.619   25.899   21.982   74.704   19.576   4.8007   1.7556   8.2912   1.1805 -3.490509 2.115610 
1 1 1  -33   13   28 o   10.069   0.8007  111.069   15.933  117.509   21.443  103.131   23.807   10.471   1.0239   9.6666   1.2314 0.8047781 1.601453 
1 1 1  -33   13   29 o   12.081   0.7283  160.921   17.122  183.816   23.047  132.718   25.579   13.186   0.8740   10.975   1.1653 2.210370 1.456612 
1 1 1  -33   13   30 o   7.9787   0.8245   69.319   13.038   82.992   19.924   59.080   17.242   8.6658   1.1496   7.2915   1.1823 1.374290 1.649065 
1 1 1  -33   13   31 o   6.7949   0.9524   53.982   12.401   61.217   18.967   48.579   16.389   7.1780   1.3712   6.4117   1.3220 0.7662287 1.904701 
1 1 1  -33   14    1 o   3.7538   1.1173   4.9994   13.087   5.2389   24.726   4.9062   15.425   4.1116   1.7405   3.3960   1.4014 0.7155266 2.234591 
1 1 1  -33   14    2 o   8.7025   0.9818   81.095   15.505   81.272   27.189   81.010   18.874   8.5552   1.6488   8.8498   1.0664 -0.2946243 1.963623 
1 1 1  -33   14    3 o   12.029   0.7984  151.490   17.956  146.312   31.178  154.060   21.965   11.792   1.3220   12.266   0.8954 -0.4742823 1.596706 
1 1 1  -33   14    4 o   4.2279   1.1444   9.4289   14.836   28.194   21.403  -7.9248   20.582   5.1701   1.7448   3.2857   1.4814 1.884440 2.288836 
1 1 1  -33   14    5 o   3.1232   0.9985  -8.0838   13.272  -9.0831   17.976  -6.8861   19.680   3.0032   1.3661   3.2432   1.4566 -0.2399895 1.996990 
1 1 1  -33   14    6 o   3.7887   1.0798   7.2700   13.132   15.667   17.173  -4.5505   20.376   4.1844   1.5482   3.3930   1.5057 0.7913797 2.159618 
1 1 1  -33   14    7 o   6.5494   0.9504   49.425   15.316   95.432   20.581  -7.6773   22.928   9.6061   1.0712   3.4927   1.5702 6.113321 1.900805 
1 1 1  -33   14    8 o   9.4847   0.8844   94.924   16.510   99.097   21.842   89.359   25.219   9.7729   1.1175   9.1966   1.3711 0.5763464 1.768816 
1 1 1  -33   14    9 o   4.9971   1.1306   25.354   14.259   41.439   19.241   5.7558   21.238   6.0999   1.5684   3.8944   1.6287 2.205501 2.261141 
1 1 1  -33   14   10 o   10.677   0.7872  118.713   16.519  120.432   21.574  116.276   25.683   10.809   0.9979   10.544   1.2178 0.2648172 1.574479 
1 1 1  -33   14   11 o   9.6061   0.8596   96.092   16.460   91.199   22.203  102.062   24.526   9.3455   1.1879   9.8666   1.2429 -0.5211697 1.719265 
1 1 1  -33   14   12 f   5.9038   1.1385   38.342   14.413   23.834   19.998   54.025   20.791   4.8306   1.6847   6.9770   1.5319 -2.146396 2.277041 
1 1 1  -33   14   13 f   5.5454   1.1358   33.738   14.285   49.203   19.867   17.184   20.555   6.6520   1.5258   4.4389   1.6829 2.213089 2.271617 
1 1 1  -33   14   14 o   15.014   0.6722  231.169   19.969  225.948   26.265  238.322   30.740   14.843   0.8848   15.185   1.0122 -0.3425875 1.344353 
1 1 1  -33   14   15 o   4.2809   1.1264   16.582   12.876   17.552   18.754   15.717   17.709   4.3651   1.6173   4.1966   1.5683 0.1685009 2.252824 
1 1 1  -33   14   16 o   9.8236   0.8416  102.826   16.129  126.337   22.654   78.655   22.970   11.040   1.0260   8.6069   1.3344 2.433247 1.683216 
1 1 1  -33   14   17 o   5.3734   1.1683   32.159   13.884   36.978   19.519   27.224   19.754   5.7234   1.6278   5.0234   1.6763 0.6999578 2.336613 
1 1 1  -33   14   18 f   5.4639   1.1219   33.632   13.489   43.948   18.600   22.189   19.590   6.2549   1.5051   4.6728   1.6641 1.582055 2.243758 
1 1 1  -33   14   19 o   10.067   0.9199  110.387   16.518  102.298   30.563  113.725   19.632   9.6487   1.5838   10.485   0.9362 -0.8359842 1.839793 
1 1 1  -33   14   20 o   12.818   0.7821  172.206   19.937  177.039   29.975  168.372   26.698   12.950   1.1574   12.687   1.0522 0.2626925 1.564162 
1 1 1  -33   14   21 o   3.3357   1.0331  -1.1683   12.965   2.5317   20.185  -3.7666   16.915   3.6056   1.5508   3.0658   1.3655 0.5397532 2.066300 
1 1 1  -33   14   22 o   3.6057   1.0730   3.9806   13.086   12.126   20.436  -1.6808   17.037   4.0591   1.6360   3.1523   1.3889 0.9067922 2.146026 
1 1 1  -33   14   23 o   7.5537   1.0120   64.062   14.871   79.736   21.698   50.179   20.421   8.5649   1.2667   6.5424   1.5788 2.022506 2.024096 
1 1 1  -33   14   24 o   7.4446   1.0222   63.407   14.832   55.026   21.475   71.051   20.508   6.8237   1.6011   8.0655   1.2714 -1.241772 2.044495 
1 1 1  -33   14   25 o   4.6479   1.1185   23.733   13.491   8.6013   20.544   35.207   17.890   3.8367   1.6030   5.4592   1.5604 -1.622579 2.237058 
1 1 1  -33   14   26 o   8.7793   0.8522   82.806   14.434   88.931   24.046   79.356   18.046   8.9399   1.3449   8.6187   1.0469 0.3211994 1.704346 
1 1 1  -33   14   27 o   10.187   1.0161  129.025   16.678   95.633   31.227  142.352   19.728   8.7235   1.8473   11.650   0.8467 -2.926226 2.032130 
1 1 1  -33   14   28 o   6.9400   0.9685   55.506   12.911   63.414   19.468   49.297   17.249   7.3885   1.3678   6.4915   1.3716 0.8969498 1.937053 
1 1 1  -33   14   29 o   7.5338   0.8883   65.011   12.811   60.206   19.522   68.646   16.979   7.1330   1.4184   7.9346   1.0699 -0.8016353 1.776654 
1 1 1  -33   14   30 o   4.7625   1.0833   28.504   12.286   18.127   19.148   35.766   16.019   4.1239   1.6084   5.4012   1.4517 -1.277270 2.166643 
1 1 1  -33   15    1 o   3.3356   1.0384  -5.8492   12.799   7.3650   22.269 -12.3680   15.641   4.0305   1.6752   2.6407   1.2274 1.389789 2.076729 
1 1 1  -33   15    2 o   6.8179   1.1468   52.933   14.884   45.543   26.919   56.188   17.863   6.3125   1.9424   7.3232   1.2196 -1.010704 2.293527 
1 1 1  -33   15    3 o   15.100   0.6958  226.601   19.916  261.752   35.129  209.951   24.177   15.872   1.1066   14.328   0.8437 1.543742 1.391584 
1 1 1  -33   15    4 o   10.804   0.8221  123.066   17.375  129.327   22.742  114.288   26.929   11.190   1.0162   10.417   1.2925 0.7725668 1.644168 
1 1 1  -33   15    5 o   6.5490   1.1527   48.925   15.148   56.115   20.378   40.045   22.646   7.1358   1.4765   5.9623   1.7705 1.173536 2.305364 
1 1 1  -33   15    6 o   8.2097   1.0641   80.820   16.222  110.983   21.569   41.540   24.615   10.358   1.0412   6.0616   1.8561 4.296338 2.128171 
1 1 1  -33   15    7 o   3.7398   1.0912   5.0995   13.684   13.658   18.605  -4.9880   20.198   4.1277   1.5922   3.3520   1.4927 0.7757101 2.182426 
1 1 1  -33   15    8 o   8.1265   0.9857   72.148   15.313   78.075   20.319   64.358   23.297   8.6472   1.1749   7.6058   1.5830 1.041410 1.971383 
1 1 1  -33   15    9 o   8.0855   0.9937   71.885   15.333   80.108   20.469   61.371   23.144   8.7601   1.1683   7.4109   1.6077 1.349203 1.987406 
1 1 1  -33   15   10 o   12.316   0.7170  153.786   17.466  137.443   22.728  177.361   27.297   11.544   0.9844   13.089   1.0428 -1.545266 1.434046 
1 1 1  -33   15   11 o   6.4979   1.1090   46.837   14.632   31.035   20.099   64.655   21.343   5.3162   1.6849   7.6795   1.4425 -2.363317 2.218082 
1 1 1  -33   15   12 o   4.3115   1.1366   15.862   13.478   7.9726   18.998   23.857   19.125   3.8289   1.5647   4.7941   1.6489 -0.9651620 2.273136 
1 1 1  -33   15   13 o   11.084   0.7590  129.354   16.581  144.127   22.598  112.124   24.404   11.822   0.9557   10.346   1.1794 1.476355 1.518036 
1 1 1  -33   15   14 o   12.870   0.6913  170.327   17.745  159.700   24.024  183.087   26.324   12.435   0.9660   13.304   0.9893 -0.8690624 1.382694 
1 1 1  -33   15   15 o   11.830   0.7527  148.359   17.432  165.330   23.381  127.123   26.155   12.664   0.9231   10.997   1.1892 1.667395 1.505492 
1 1 1  -33   15   16 o   8.8041   0.8581   81.522   15.057   78.666   20.332   84.991   22.408   8.6481   1.1755   8.9601   1.2504 -0.3119764 1.716209 
1 1 1  -33   15   17 o   22.141   0.6209  505.596   26.720  507.658   34.077  502.304   43.052   22.278   0.7648   22.004   0.9783 0.2738037 1.241761 
1 1 1  -33   15   18 o   3.4074   1.0201  -1.0968   12.813   13.211   18.337 -14.7484   17.912   4.0402   1.5744   2.7746   1.2976 1.265585 2.040225 
1 1 1  -33   15   19 o   9.0947   0.8100   86.637   14.666   77.101   19.768   98.314   21.874   8.5376   1.1577   9.6518   1.1331 -1.114249 1.619943 
1 1 1  -33   15   20 o   2.3068   0.7918 -25.4560   11.512 -31.5815   17.039 -20.3113   15.616   2.2465   1.1028   2.3671   1.1366 -0.1205490 1.583681 
1 1 1  -33   15   21 o   5.4088   1.1588   34.647   14.165   22.947   21.614   43.457   18.755   4.6949   1.7369   6.1227   1.5346 -1.427807 2.317694 
1 1 1  -33   15   22 o   5.0523   1.1340   26.336   13.808   46.803   21.101   11.011   18.259   6.2632   1.6584   3.8414   1.5470 2.421830 2.267949 
1 1 1  -33   15   23 o   2.6843   0.8809 -12.1856   11.661 -27.4428   18.991  -2.9505   14.775   2.5045   1.2150   2.8642   1.2759 -0.3597198 1.761862 
1 1 1  -33   15   24 o   6.0438   1.1137   44.340   13.624   37.116   21.582   49.125   17.567   5.5378   1.7450   6.5499   1.3843 -1.012151 2.227430 
1 1 1  -33   15   25 o   3.3728   1.0083   4.1307   12.020  -5.0968   18.813   10.497   15.626   3.1206   1.4108   3.6250   1.4409 -0.5044003 2.016521 
1 1 1  -33   15   26 f   2.5023   0.8376 -14.8157   10.748  -9.2153   17.209 -18.3973   13.762   2.8189   1.3022   2.1857   1.0539 0.6331933 1.675298 
1 1 1  -33   15   27 o   4.2141   1.1609   18.492   13.251   5.1525   29.526   21.857   14.829   4.0805   1.8115   4.3476   1.4524 -0.2670932 2.321865 
1 1 1  -33   15   28 o   8.4650   1.1100   81.848   15.968   96.221   32.192   77.157   18.390   8.5347   1.9310   8.3952   1.0953 0.1394520 2.220038 
1 1 1  -33   15   29 o   5.0022   1.0669   31.600   11.871   23.781   18.339   37.240   15.575   4.4581   1.6076   5.5463   1.4031 -1.088266 2.133780 
1 1 1  -33   15   30 o   9.1162   0.7531   90.963   13.634   98.760   20.820   85.111   18.039   9.4223   1.1049   8.8102   1.0238 0.6121273 1.506248 
1 1 1  -33   16    1 o   5.8659   1.1625   39.428   13.830   34.360   24.234   41.876   16.841   5.5757   1.8565   6.1562   1.3995 -0.5805111 2.324907 
1 1 1  -33   16    2 o   18.187   0.6680  323.178   23.074  398.161   40.950  288.294   27.931   19.592   1.0451   16.782   0.8322 2.809824 1.335928 
1 1 1  -33   16    3 o   5.1979   1.2260   28.679   15.751   14.744   23.547   39.965   21.190   4.4512   1.7689   5.9446   1.6979 -1.493380 2.451933 
1 1 1  -33   16    4 o   3.6848   1.0805   3.7197   13.405  -5.1474   18.306   13.971   19.683   3.1711   1.4159   4.1984   1.6326 -1.027287 2.161014 
1 1 1  -33   16    5 o   4.8795   1.1747   24.488   13.776   19.472   18.682   30.464   20.393   4.4847   1.6218   5.2744   1.6999 -0.7897782 2.349452 
1 1 1  -33   16    6 o   7.2256   1.0583   56.282   15.075   41.800   20.269   74.213   22.553   6.0887   1.6315   8.3624   1.3485 -2.273767 2.116638 
1 1 1  -33   16    7 o   7.4354   1.0733   65.220   15.557   87.610   20.743   36.436   23.519   9.1637   1.1318   5.7071   1.8241 3.456574 2.146690 
1 1 1  -33   16    8 o   9.1518   0.8587   87.380   15.559   83.992   20.444   92.043   23.987   8.9685   1.1398   9.3352   1.2848 -0.3666420 1.717461 
1 1 1  -33   16    9 o   7.3409   1.0434   59.946   14.876   67.178   19.959   50.908   22.313   7.9844   1.2499   6.6973   1.6712 1.287114 2.086875 
1 1 1  -33   16   10 o   6.4267   1.1090   47.102   14.208   53.716   19.191   39.078   21.137   6.9795   1.4231   5.8738   1.7012 1.105701 2.217957 
1 1 1  -33   16   11 o   9.3454   0.8653   91.758   16.152   86.112   22.254   98.044   23.481   9.0395   1.2309   9.6512   1.2165 -0.6116953 1.730592 
1 1 1  -33   16   12 o   13.573   0.7002  190.570   18.847  189.119   25.051  192.462   28.609   13.544   0.9248   13.603   1.0516 -0.5940914E-01 1.400383 
1 1 1  -33   16   13 o   5.9467   1.1149   40.275   13.589   33.926   19.841   45.884   18.649   5.4904   1.6633   6.4030   1.4851 -0.9125843 2.229824 
1 1 1  -33   16   14 o   6.3103   1.1064   45.609   14.028   53.169   19.236   37.021   20.502   6.9165   1.4375   5.7041   1.6822 1.212368 2.212797 
1 1 1  -33   16   15 o   8.0901   0.9039   69.458   14.587   66.610   19.793   72.845   21.581   7.9201   1.2495   8.2601   1.3064 -0.3400545 1.807715 
1 1 1  -33   16   16 o   8.4019   0.8857   74.794   14.816   65.629   20.283   85.280   21.694   7.8354   1.2943   8.9685   1.2095 -1.133096 1.771450 
1 1 1  -33   16   17 o   12.398   0.7027  160.782   17.236  164.439   22.947  156.048   26.108   12.601   0.9106   12.195   1.0704 0.4056616 1.405338 
1 1 1  -33   16   18 o   12.583   0.6898  165.180   17.209  164.964   22.898  165.462   26.087   12.609   0.9080   12.557   1.0387 0.5111408E-01 1.379665 
1 1 1  -33   16   19 o   8.8861   0.8401   85.001   14.798   90.009   20.094   79.066   21.873   9.2199   1.0897   8.5522   1.2788 0.6677694 1.680112 
1 1 1  -33   16   20 o   6.2941   1.0267   46.195   12.557   49.568   16.374   41.380   19.567   6.6665   1.2746   5.9216   1.6098 0.7449622 2.053305 
1 1 1  -33   16   21 f   3.3743   1.0115   4.3328   11.728   1.5414   18.578   6.1822   15.122   3.3909   1.4730   3.3576   1.3867 0.3328609E-01 2.023054 
1 1 1  -33   16   22 o   4.0519   0.9758   13.903   12.165 -18.4529   20.323   31.968   15.186   2.8433   1.3458   5.2605   1.4133 -2.417259 1.951529 
1 1 1  -33   16   23 o   6.4027   1.0832   45.867   13.435   61.453   22.081   36.704   16.930   7.2134   1.5747   5.5920   1.4877 1.621465 2.166370 
1 1 1  -33   16   24 o   4.2479   1.0732   19.277   12.293   6.1493   19.924   27.345   15.620   3.6587   1.5562   4.8372   1.4781 -1.178499 2.146301 
1 1 1  -33   16   25 o   3.7063   1.0505   9.2120   11.745   19.521   18.981   2.8166   14.951   4.2917   1.6196   3.1209   1.3382 1.170801 2.100972 
1 1 1  -33   16   26 o   4.8408   1.1804   29.827   14.770   5.1609   30.410   37.443   16.897   4.1156   1.8322   5.5660   1.4889 -1.450372 2.360849 
1 1 1  -33   16   27 o   7.6023   1.1925   77.611   15.881   60.253   32.366   83.116   18.226   6.4585   2.1453   8.7462   1.0419 -2.287688 2.384905 
1 1 1  -33   16   28 o   2.9731   1.0082 -29.1036   12.117   14.524   27.950 -39.2019   13.447   4.2480   1.8259   1.6982   0.8558 2.549747 2.016465 
1 1 1  -33   16   29 o   10.414   0.9409  123.571   16.756  130.312   33.638  121.347   19.324   10.211   1.6472   10.618   0.9099 -0.4076939 1.881821 
1 1 1  -33   17    1 o   16.201   0.7019  273.703   21.318  267.866   36.976  276.610   26.090   15.966   1.1579   16.437   0.7937 -0.4704580 1.403826 
1 1 1  -33   17    2 o   3.8552   1.0190   8.9313   12.801 -23.8398   22.428   24.766   15.590   2.9482   1.4008   4.7622   1.4803 -1.813956 2.037998 
1 1 1  -33   17    3 o   9.8353   0.9444  102.288   18.501  114.463   27.608   92.365   24.925   10.364   1.3319   9.3068   1.3391 1.057066 1.888710 
1 1 1  -33   17    4 o   6.1672   1.1335   42.065   14.428   29.175   19.435   57.891   21.535   5.1492   1.6595   7.1852   1.5445 -2.036033 2.267061 
1 1 1  -33   17    5 o   5.9716   1.1310   39.622   13.913   30.741   18.764   50.467   20.736   5.2565   1.6224   6.6866   1.5763 -1.430070 2.262026 
1 1 1  -33   17    6 o   7.1177   1.0946   56.658   15.043   55.308   20.016   58.410   22.802   7.0543   1.4665   7.1810   1.6255 -0.1266909 2.189298 
1 1 1  -33   17    7 o   3.3603   1.0153  -1.2318   12.409 -10.4336   16.600   10.425   18.683   2.7982   1.2878   3.9224   1.5701 -1.124186 2.030641 
1 1 1  -33   17    8 o   13.899   0.7034  205.611   18.748  223.463   24.077  178.118   29.879   14.767   0.8152   13.031   1.1464 1.735885 1.406726 
1 1 1  -33   17    9 o   3.8599   1.0614   8.3768   12.914   21.875   17.535  -7.6228   19.091   4.5843   1.5787   3.1356   1.4190 1.448751 2.122704 
1 1 1  -33   17   10 o   5.0667   1.1666   27.921   13.604   23.819   18.686   32.547   19.843   4.7498   1.6301   5.3836   1.6695 -0.6337762 2.333297 
1 1 1  -33   17   11 o   3.0692   0.9770  -6.2022   12.608  -7.6603   18.126  -4.8355   17.549   3.0413   1.3790   3.0971   1.3843 -0.5573273E-01 1.953938 
1 1 1  -33   17   12 o   9.1293   0.9929   99.721   15.922  139.805   21.509   51.134   23.681   11.627   0.9249   6.6316   1.7573 4.995485 1.985823 
1 1 1  -33   17   13 o   3.6006   1.0639   5.2335   12.827   8.0301   18.432   2.6070   17.863   3.7577   1.5391   3.4435   1.4693 0.3142638 2.127808 
1 1 1  -33   17   14 o   8.0701   0.9516   71.582   14.831   79.144   20.402   63.108   21.598   8.6453   1.1799   7.4949   1.4933 1.150438 1.903195 
1 1 1  -33   17   15 o   9.3573   0.8241   92.928   15.387   95.199   21.235   90.417   22.328   9.4991   1.1177   9.2156   1.2114 0.2835093 1.648281 
1 1 1  -33   17   16 o   3.8189   1.0231   5.2140   12.681   27.214   18.052 -16.2215   17.819   4.9302   1.6004   2.7076   1.2750 2.222578 2.046211 
1 1 1  -33   17   17 o   5.6230   1.0943   36.354   13.222   23.602   18.554   49.510   18.846   4.6620   1.6229   6.5841   1.4686 -1.922089 2.188695 
1 1 1  -33   17   18 o   4.8461   1.1334   26.652   12.784   25.548   18.002   27.775   18.159   4.7649   1.6002   4.9273   1.6054 -0.1623626 2.266717 
1 1 1  -33   17   19 o   6.2750   1.0674   45.778   13.317   37.848   18.446   54.410   19.245   5.6662   1.5723   6.8837   1.4440 -1.217550 2.134751 
1 1 1  -33   17   20 o   5.0761   1.0884   29.427   12.003   24.436   15.986   35.876   18.172   4.6393   1.5061   5.5129   1.5716 -0.8736386 2.176729 
1 1 1  -33   17   21 o   3.4894   1.0495   4.7442   12.726   3.6258   19.509   5.5727   16.791   3.5396   1.5235   3.4392   1.4439 0.1003942 2.099033 
1 1 1  -33   17   22 o   2.8239   0.9128  -7.0884   11.486 -16.5380   19.110  -1.7433   14.372   2.7789   1.3122   2.8689   1.2692 -0.8997607E-01 1.825582 
1 1 1  -33   17   23 o   3.8500   1.0269   13.214   11.871  -3.6140   19.527   23.079   14.952   3.2189   1.4479   4.4812   1.4566 -1.262357 2.053785 
1 1 1  -33   17   24 o   9.4606   0.9006  105.270   15.276   83.711   25.027  118.071   19.284   8.3708   1.5520   10.550   0.9139 -2.179638 1.801137 
1 1 1  -33   17   25 o   8.2398   1.1056   68.416   16.513  121.744   32.323   49.582   19.209   10.087   1.6022   6.3927   1.5239 3.694190 2.211204 
1 1 1  -33   17   26 o   5.0703   1.2063   33.536   14.288   20.298   30.216   37.349   16.215   4.5854   1.9317   5.5551   1.4456 -0.9697556 2.412663 
1 1 1  -33   17   27 o   3.6036   1.0940   8.2378   13.291  -9.9534   29.386   12.916   14.903   3.5633   1.6649   3.6440   1.4196 -0.8074713E-01 2.187950 
1 1 1  -33   18    1 o   3.6252   1.4966   6.7298   17.603   0.0000   0.0000   6.7298   17.603  ?   ?    3.6252   1.4966      ?      ? 
1 1 1  -33   18    2 o   6.1925   1.2439   36.799   17.176   76.775   28.822   14.785   21.388   8.0947   1.8240   4.2903   1.6919 3.804470 2.487889 
1 1 1  -33   18    3 o   5.7854   1.2199   38.322   15.292   44.962   22.003   32.117   21.269   6.2288   1.7129   5.3421   1.7373 0.8866673 2.439711 
1 1 1  -33   18    4 o   7.0362   1.1166   56.447   15.383   47.874   21.724   65.068   21.785   6.4425   1.6716   7.6299   1.4810 -1.187478 2.233299 
1 1 1  -33   18    5 o   6.8070   1.1227   53.117   15.180   40.736   21.460   65.514   21.474   5.9419   1.7122   7.6721   1.4527 -1.730165 2.245458 
1 1 1  -33   18    6 o   6.7853   0.9893   49.760   13.942   18.654   18.699   88.703   20.922   4.3923   1.6173   9.1783   1.1398 -4.785941 1.978542 
1 1 1  -33   18    7 o   3.7006   1.0627   7.6890   12.525   13.357   17.248   1.3656   18.217   3.9868   1.5343   3.4144   1.4709 0.5723658 2.125479 
1 1 1  -33   18    8 o   3.9066   1.0861   10.737   12.832   18.248   17.624   2.2637   18.720   4.3185   1.5731   3.4947   1.4980 0.8238218 2.172218 
1 1 1  -33   18    9 o   5.7117   1.1040   37.167   12.969   36.984   18.090   37.362   18.602   5.7010   1.5471   5.7223   1.5755 -0.2131033E-01 2.208081 
1 1 1  -33   18   10 o   7.7485   0.9937   65.731   14.778   44.953   20.054   90.421   21.860   6.2588   1.5969   9.2381   1.1832 -2.979305 1.987416 
1 1 1  -33   18   11 o   3.6521   1.0023  -2.1626   12.929   26.434   18.639 -28.6815   17.949   4.9001   1.6280   2.4041   1.1697 2.496054 2.004584 
1 1 1  -33   18   12 o   5.1792   1.1123   29.077   13.636   45.699   19.362   12.720   19.207   6.3164   1.5453   4.0419   1.6003 2.274474 2.224646 
1 1 1  -33   18   13 o   12.404   0.7178  162.707   17.548  172.233   23.404  150.476   26.519   12.879   0.9086   11.929   1.1116 0.9499369 1.435689 
1 1 1  -33   18   14 f   4.5163   1.1386   21.197   13.098   25.928   18.555   16.498   18.492   4.8287   1.6245   4.2040   1.5957 0.6246891 2.277143 
1 1 1  -33   18   15 o   12.784   0.7349  179.737   17.905  213.983   23.788  134.975   27.196   14.373   0.8275   11.194   1.2147 3.178871 1.469788 
1 1 1  -33   18   16 o   12.124   0.6990  154.074   16.837  148.033   22.382  161.948   25.554   11.880   0.9420   12.368   1.0331 -0.4875832 1.398071 
1 1 1  -33   18   17 o   7.3620   0.9862   61.635   13.965   62.955   19.234   60.163   20.308   7.4838   1.3340   7.2403   1.4529 0.2435541 1.972446 
1 1 1  -33   18   18 o   5.4687   1.1217   35.470   13.243   42.831   18.397   27.553   19.078   6.0427   1.5228   4.8948   1.6473 1.147923 2.243347 
1 1 1  -33   18   19 o   4.5576   1.1100   22.840   12.576   29.751   17.553   15.551   18.025   5.0421   1.5713   4.0731   1.5683 0.9689398 2.220015 
1 1 1  -33   18   20 o   2.8593   0.8851  -7.5604   10.943   9.2272   14.702 -28.4197   16.388   3.4932   1.3947   2.2254   1.0902 1.267768 1.770251 
1 1 1  -33   18   21 o   7.6060   0.8578   62.804   12.920   59.185   16.946   67.829   19.966   7.3818   1.1478   7.8302   1.2750 -0.4484372 1.715519 
1 1 1  -33   18   22 o   3.9118   0.9695   11.963   12.110 -20.3362   19.993   30.679   15.220   2.7334   1.3053   5.0903   1.4338 -2.356895 1.938992 
1 1 1  -33   18   23 o   2.3480   0.7966 -17.3339   10.654 -27.0932   17.757 -11.8445   13.318   2.3652   1.1535   2.3307   1.0990 0.3452229E-01 1.593228 
1 1 1  -33   18   24 f   11.064   0.7642  135.369   16.032  126.702   26.665  140.276   20.064   10.620   1.2554   11.507   0.8718 -0.8861551 1.528412 
1 1 1  -33   18   25 o   3.9503   1.1866   5.4172   14.053   30.320   29.334  -2.0012   16.010   4.9531   1.9725   2.9475   1.3195 2.005615 2.373111 
1 1 1  -33   18   26 o   5.8760   1.1996   48.208   14.620   34.663   30.652   52.196   16.634   5.0899   2.0196   6.6620   1.2951 -1.572080 2.399188 
1 1 1  -33   19    1 o   3.0049   1.3684  -7.7690   18.102   0.0000   0.0000  -7.7690   18.102  ?   ?    3.0049   1.3684      ?      ? 
1 1 1  -33   19    2 o   5.9169   1.6869   41.100   20.935   0.0000   0.0000   41.100   20.935  ?   ?    5.9169   1.6869      ?      ? 
1 1 1  -33   19    3 o   16.278   0.8189  275.771   26.284  318.295   41.641  247.608   33.888   17.258   1.2064   15.299   1.1075 1.958944 1.637713 
1 1 1  -33   19    4 o   11.688   0.9625  144.513   21.681  163.440   36.620  134.298   26.902   12.157   1.5061   11.219   1.1990 0.9387312 1.925050 
1 1 1  -33   19    5 o   5.3224   1.3023   32.469   16.676   23.528   30.208   36.389   20.000   5.0435   2.0038   5.6012   1.6640 -0.5576692 2.604574 
1 1 1  -33   19    6 o   4.0326   1.1924   9.1610   15.689  -9.5083   30.927   15.631   18.206   3.9145   1.7850   4.1507   1.5814 -0.2362435 2.384751 
1 1 1  -33   19    7 o   13.521   0.7164  192.592   19.167  199.546   25.643  183.791   28.851   13.850   0.9257   13.192   1.0935 0.6584005 1.432728 
1 1 1  -33   19    8 o   9.9846   0.8161  105.762   16.277  100.368   22.385  111.812   23.710   9.7162   1.1520   10.253   1.1562 -0.5366735 1.632141 
1 1 1  -33   19    9 o   3.9644   1.1085   12.300   13.111   8.4033   19.039   15.816   18.082   3.7831   1.5585   4.1457   1.5768 -0.3626366 2.217095 
1 1 1  -33   19   10 o   5.0135   1.1298   28.168   13.381   16.832   19.254   38.758   18.610   4.2527   1.6249   5.7742   1.5701 -1.521540 2.259499 
1 1 1  -33   19   11 o   3.6617   1.0132   0.9931   12.754   25.628   18.515 -21.2542   17.595   4.7902   1.6228   2.5332   1.2137 2.256918 2.026444 
1 1 1  -33   19   12 o   5.4863   1.1376   35.329   13.341   31.887   18.914   38.738   18.820   5.2294   1.6313   5.7431   1.5861 -0.5137377 2.275278 
1 1 1  -33   19   13 o   4.5071   1.1248   21.354   12.966   29.269   18.417   13.575   18.258   5.0280   1.6150   3.9862   1.5660 1.041880 2.249533 
1 1 1  -33   19   14 o   5.8222   1.0521   40.156   13.516   60.758   18.752   17.884   19.497   7.3559   1.3233   4.2885   1.6359 3.067372 2.104132 
1 1 1  -33   19   15 o   4.7061   1.1344   24.962   12.851   22.094   18.425   27.680   17.933   4.5140   1.6132   4.8981   1.5954 -0.3840699 2.268844 
1 1 1  -33   19   16 o   3.5822   1.0112   6.5721   11.849  -6.7876   17.059   19.025   16.470   2.9200   1.3292   4.2444   1.5243 -1.324444 2.022465 
1 1 1  -33   19   17 o   12.972   0.6755  177.220   17.339  175.746   22.902  179.200   26.540   12.957   0.8838   12.986   1.0219 -0.2919865E-01 1.351009 
1 1 1  -33   19   18 f   9.4719   0.9090  106.072   15.298  137.786   20.520   66.394   22.952   11.456   0.8956   7.4878   1.5822 3.968205 1.818088 
1 1 1  -33   19   19 o   5.6474   0.8192   31.166   12.408 -13.1855   17.212   79.156   17.904   2.6979   1.2649   8.5969   1.0413 -5.899017 1.638407 
1 1 1  -33   19   20 o   3.1283   0.9506   2.1736   10.871   6.7566   14.633  -3.4727   16.241   3.3123   1.3657   2.9443   1.3228 0.3680325 1.901260 
1 1 1  -33   19   21 o   6.6570   0.9761   52.231   12.577   56.549   16.448   46.151   19.516   7.1780   1.1457   6.1360   1.5806 1.042030 1.952176 
1 1 1  -33   19   22 o   3.4530   0.9591   4.5500   10.753  -9.4189   14.381   22.265   16.194   2.5242   1.1745   4.3819   1.5167 -1.857725 1.918264 
1 1 1  -33   19   23 o   4.3961   1.1211   22.279   12.401   23.147   20.035   21.740   15.788   4.4740   1.6689   4.3183   1.4974 0.1556621 2.242175 
1 1 1  -33   19   24 o   6.2428   1.2524   40.735   14.221   80.023   30.891   30.169   16.019   7.5472   2.0104   4.9384   1.4942 2.608817 2.504885 
1 1 1  -33   19   25 o   11.600   0.9183  156.925   18.327  149.905   35.493  159.477   21.401   10.996   1.6139   12.204   0.8768 -1.207749 1.836678 
1 1 1  -33   20    1 o   4.2205   1.0839   16.626   13.973 -17.8873   26.036   30.589   16.560   3.3119   1.5537   5.1292   1.5117 -1.817295 2.167794 
1 1 1  -33   20    2 o   7.0842   1.1966   60.314   15.687   56.249   30.222   61.813   18.352   6.6151   2.0618   7.5534   1.2148 -0.9382801 2.393108 
1 1 1  -33   20    3 o   2.9093   0.9364 -11.5989   12.770 -29.3584   19.066   2.8485   17.197   2.4718   1.2033   3.3468   1.4352 -0.8749650 1.872867 
1 1 1  -33   20    4 o   5.8924   1.1770   41.414   14.516   45.271   20.729   37.702   20.333   6.1616   1.6494   5.6231   1.6794 0.5385046 2.353944 
1 1 1  -33   20    5 o   5.1647   1.0831   27.885   14.543   54.206   20.276  -0.0001   20.870   6.8283   1.5234   3.5012   1.5401 3.327054 2.166265 
1 1 1  -33   20    6 o   3.7296   1.1531   2.8885   14.982   3.1868   28.120   2.7702   17.705   4.0757   1.7904   3.3835   1.4537 0.6922710 2.306214 
1 1 1  -33   20    7 o   3.7959   1.1574   5.2815   14.840   3.5873   27.658   5.9665   17.586   4.0627   1.7803   3.5292   1.4795 0.5335150 2.314832 
1 1 1  -33   20    8 o   9.3134   1.0914   90.745   19.072  137.087   33.011   67.524   23.367   11.034   1.4959   7.5932   1.5897 3.440428 2.182855 
1 1 1  -33   20    9 o   4.3461   1.2251   16.888   15.417   9.1523   28.911   19.962   18.225   4.3204   1.8570   4.3718   1.5986 -0.5141068E-01 2.450289 
1 1 1  -33   20   10 o   4.5327   1.2187   21.087   15.078   12.077   27.314   25.035   18.082   4.3541   1.8355   4.7113   1.6037 -0.3572450 2.437370 
1 1 1  -33   20   11 o   7.9525   1.1590   79.335   17.184   57.542   29.032   91.088   21.320   6.7096   2.0074   9.1954   1.1593 -2.485824 2.318076 
1 1 1  -33   20   12 o   12.180   0.8847  163.428   20.626  155.148   33.801  168.340   26.035   11.771   1.4358   12.590   1.0340 -0.8184958 1.769345 
1 1 1  -33   20   13 o   4.8712   1.1322   26.764   13.128   36.020   18.843   18.032   18.301   5.5031   1.6099   4.2394   1.5923 1.263700 2.264301 
1 1 1  -33   20   14 o   7.1204   1.0081   58.140   14.053   67.135   19.682   48.783   20.073   7.8306   1.2567   6.4102   1.5766 1.420435 2.016193 
1 1 1  -33   20   15 o   7.2182   0.9972   59.836   13.875   55.441   19.424   64.415   19.827   6.9146   1.4508   7.5219   1.3683 -0.6073098 1.994312 
1 1 1  -33   20   16 o   8.2982   0.8606   75.245   14.268   71.642   19.674   79.242   20.724   8.0897   1.2160   8.5066   1.2181 -0.4169378 1.721176 
1 1 1  -33   20   17 o   3.6228   1.0241   7.6655   12.044   19.769   16.910  -4.7977   17.159   4.2659   1.5429   2.9797   1.3472 1.286166 2.048257 
1 1 1  -33   20   18 o   9.5168   0.7768   98.215   14.700   96.966   19.730   99.775   22.040   9.4882   1.0397   9.5454   1.1545 -0.5722046E-01 1.553652 
1 1 1  -33   20   19 o   10.826   0.7293  126.710   15.660  128.275   20.973  124.739   23.541   10.957   0.9571   10.695   1.1006 0.2620153 1.458505 
1 1 1  -33   20   20 o   5.4062   1.0345   36.399   12.033   46.644   16.035   23.190   18.207   6.3398   1.3080   4.4726   1.6030 1.867270 2.068957 
1 1 1  -33   20   21 o   5.9849   0.9187   39.037   11.937   13.427   15.658   74.585   18.447   3.7416   1.4558   8.2282   1.1210 -4.486630 1.837339 
1 1 1  -33   20   22 o   6.0878   1.0547   46.020   12.619   47.957   16.287   43.110   19.959   6.3775   1.3204   5.7981   1.6450 0.5794768 2.109398 
1 1 1  -33   20   23 o   3.3414   0.9981   6.1263   11.591   10.854   16.327   1.3219   16.459   3.5775   1.4550   3.1053   1.3668 0.4721789 1.996244 
1 1 1  -33   21    1 o   3.8397   1.1556   7.5113   13.951   8.1933   27.741   7.2804   16.140   4.1996   1.8121   3.4797   1.4345 0.7199163 2.311142 
1 1 1  -33   21    2 o   5.5914   1.0509   16.980   14.210   83.412   26.785  -9.0392   16.763   8.3764   1.6575   2.8064   1.2925 5.569963 2.101879 
1 1 1  -33   21    3 f   5.2162   1.1971   32.221   14.360   36.408   20.389   28.100   20.228   5.5019   1.6900   4.9305   1.6957 0.5714083 2.394108 
1 1 1  -33   21    4 o   9.5610   0.9136  103.150   16.507  124.206   22.807   79.984   23.922   10.793   1.0566   8.3292   1.4907 2.463625 1.827202 
1 1 1  -33   21    5 o   11.570   0.7601  142.962   17.532  142.015   23.847  144.075   25.863   11.558   1.0316   11.583   1.1164 -0.2486610E-01 1.520104 
1 1 1  -33   21    6 o   10.176   0.8396  114.299   16.661  134.701   22.890   91.307   24.299   11.266   1.0159   9.0858   1.3372 2.180607 1.679297 
1 1 1  -33   21    7 o   7.6023   0.9922   65.282   14.757   59.876   20.630   70.946   21.116   7.1851   1.4847   8.0196   1.3165 -0.8344598 1.984357 
1 1 1  -33   21    8 o   3.6241   1.0627   7.6299   12.692   4.2858   18.618   10.533   17.347   3.5059   1.4981   3.7423   1.5076 -0.2364185 2.125359 
1 1 1  -33   21    9 o   5.3063   1.0214   31.482   13.261   5.2406   18.998   56.421   18.520   3.5741   1.5199   7.0384   1.3649 -3.464319 2.042820 
1 1 1  -33   21   10 o   6.4703   1.2554   48.576   16.052   64.138   27.832   40.819   19.650   7.1131   1.9142   5.8274   1.6249 1.285658 2.510871 
1 1 1  -33   21   11 o   7.8330   1.1527   75.314   16.929   62.924   28.534   82.044   21.029   6.9957   1.9607   8.6703   1.2127 -1.674548 2.305400 
1 1 1  -33   21   12 o   2.4373   0.8479 -28.2081   12.507 -31.0605   23.337 -27.0588   14.814   2.7838   1.3496   2.0909   1.0268 0.6928983 1.695805 
1 1 1  -33   21   13 o   7.3501   1.1637   71.367   16.607   44.744   28.769   84.673   20.338   5.8743   2.0222   8.8259   1.1522 -2.951579 2.327383 
1 1 1  -33   21   14 o   6.4150   1.2341   48.489   16.020   67.628   26.338   37.251   20.182   7.3266   1.8084   5.5034   1.6799 1.823242 2.468262 
1 1 1  -33   21   15 o   10.181   0.9217  111.668   18.363  140.117   30.008   94.638   23.217   11.140   1.3468   9.2225   1.2587 1.917822 1.843432 
1 1 1  -33   21   16 o   3.8480   1.1079   2.2539   14.166   30.323   23.377 -14.0353   17.808   4.9893   1.8126   2.7066   1.2746 2.282686 2.215881 
1 1 1  -33   21   17 o   3.6930   1.1046   4.4606   13.977   19.765   22.736  -4.8369   17.721   4.3858   1.7397   3.0002   1.3615 1.385651 2.209102 
1 1 1  -33   21   18 o   2.3367   0.7984 -20.9715   11.316 -21.3441   15.994 -20.5980   16.011   2.3265   1.1253   2.3469   1.1329 -0.2038670E-01 1.596855 
1 1 1  -33   21   19 o   3.1130   0.9613   1.2963   11.380   4.8262   16.134  -2.1986   16.053   3.2770   1.3973   2.9490   1.3207 0.3279710 1.922635 
1 1 1  -33   21   20 o   7.5666   0.9235   67.104   13.421   72.923   18.085   59.972   20.021   8.1095   1.1151   7.0237   1.4723 1.085814 1.846924 
1 1 1  -33   21   21 o   11.255   0.7259  139.746   16.002  144.161   20.918  133.518   24.844   11.583   0.9030   10.928   1.1368 0.6552286 1.451775 
1 1 1  -33   22    1 o   5.3780   1.2380   36.276   14.776   30.845   28.342   38.302   17.315   5.1040   1.9661   5.6520   1.5050 -0.5479574 2.476008 
1 1 1  -33   22    2 o   13.553   0.7828  196.185   19.895  207.832   35.030  190.640   24.171   13.666   1.2816   13.439   0.8993 0.2271786 1.565645 
1 1 1  -33   22    3 o   6.7923   1.1029   56.033   14.802   44.214   21.370   66.933   20.523   5.9712   1.7050   7.6133   1.3994 -1.642102 2.205751 
1 1 1  -33   22    4 o   4.8924   1.1751   27.999   14.123   36.238   19.711   19.308   20.245   5.4465   1.6596   4.3382   1.6641 1.108285 2.350218 
1 1 1  -33   22    5 o   4.5646   1.1716   23.339   13.801   23.276   19.215   23.407   19.835   4.5540   1.6451   4.5752   1.6685 -0.2116108E-01 2.343109 
1 1 1  -33   22    6 o   6.7712   1.0859   55.025   14.432   46.292   20.708   63.273   20.124   6.1498   1.6495   7.3926   1.4126 -1.242801 2.171736 
1 1 1  -33   22    7 o   3.1478   0.9918  -2.3319   12.559   1.1469   18.894  -5.0861   16.811   3.3577   1.4714   2.9378   1.3304 0.4198918 1.983692 
1 1 1  -33   22    8 o   4.7054   1.1193   25.565   13.059   15.038   19.196   34.634   17.816   4.0508   1.6011   5.3599   1.5646 -1.309071 2.238684 
1 1 1  -33   22    9 o   5.0345   1.1337   29.681   13.256   40.662   19.327   19.926   18.217   5.7674   1.6126   4.3015   1.5940 1.465885 2.267430 
1 1 1  -33   22   10 o   8.6048   0.9482   86.107   15.261  109.131   21.265   61.658   21.913   10.057   1.0572   7.1526   1.5745 2.904436 1.896496 
1 1 1  -33   22   11 o   5.1250   1.0732   30.520   13.022   48.462   18.521   12.979   18.314   6.3741   1.4811   3.8759   1.5534 2.498254 2.146319 
1 1 1  -33   22   12 o   4.1255   1.1064   17.540   12.584   20.675   18.260   14.703   17.367   4.3264   1.5973   3.9247   1.5315 0.4016736 2.212836 
1 1 1  -33   22   13 o   8.5592   0.8580   81.371   14.622   72.289   20.418   90.931   20.949   8.0268   1.2719   9.0916   1.1521 -1.064797 1.716088 
1 1 1  -33   22   14 o   5.5372   1.1063   37.767   12.876   33.102   18.297   42.343   18.123   5.1801   1.6026   5.8943   1.5255 -0.7141132 2.212609 
1 1 1  -33   22   15 o   4.3021   1.0977   20.885   12.236   16.367   17.558   25.152   17.061   4.0117   1.5469   4.5925   1.5577 -0.5807891 2.195336 
1 1 1  -33   22   16 o   6.5153   1.1817   53.695   15.185   54.037   24.788   53.490   19.212   6.3800   1.8407   6.6505   1.4823 -0.2704792 2.363343 
1 1 1  -33   22   17 o   8.1238   1.0798   78.061   16.455   91.165   27.166   70.467   20.680   8.5360   1.6510   7.7116   1.3920 0.8243852 2.159508 
1 1 1  -33   22   18 o   4.4817   1.1504   19.244   13.725   41.644   22.618   6.1874   17.267   5.5712   1.7897   3.3921   1.4459 2.179122 2.300797 
1 1 1  -33   22   19 o   5.0086   1.1696   26.228   14.177   55.089   23.939   10.638   17.594   6.3900   1.7976   3.6273   1.4968 2.762737 2.339167 
1 1 1  -33   23    1 o   8.7323   1.0792   92.589   16.592   85.028   29.745   96.004   19.991   8.0720   1.8778   9.3925   1.0642 -1.320461 2.158402 
1 1 1  -33   23    2 o   4.6736   1.2334   20.896   13.987   40.501   27.476   14.038   16.250   5.5261   1.9704   3.8212   1.4841 1.704936 2.466791 
1 1 1  -33   23    3 o   3.9110   0.8845   2.6569   12.158 -44.3564   18.412   39.007   16.190   2.1051   1.0524   5.7168   1.4219 -3.611757 1.768987 
1 1 1  -33   23    4 o   4.6444   1.1184   23.699   13.419   39.154   19.377   9.4571   18.601   5.6037   1.6306   3.6852   1.5313 1.918514 2.236869 
1 1 1  -33   23    5 o   8.6901   0.9678   87.363   16.294   95.640   22.643   78.475   23.466   9.2655   1.2219   8.1146   1.5012 1.150893 1.935602 
1 1 1  -33   23    6 f   8.0819   0.9752   75.213   15.365   66.837   21.184   84.512   22.321   7.5040   1.4641   8.6598   1.2888 -1.155892 1.950491 
1 1 1  -33   23    7 o   4.5105   1.1391   23.505   13.042   27.267   18.720   19.957   18.181   4.7565   1.6316   4.2644   1.5900 0.4920626 2.278165 
1 1 1  -33   23    8 o   6.8446   1.0288   55.782   13.959   42.632   19.700   69.043   19.783   5.8463   1.6258   7.8428   1.2612 -1.996552 2.057646 
1 1 1  -33   23    9 o   10.762   0.7679  126.987   16.426  134.875   22.580  118.121   23.940   11.180   1.0099   10.344   1.1571 0.8353519 1.535823 
1 1 1  -33   23   10 o   12.600   0.7275  174.875   17.929  196.906   24.213  148.129   26.678   13.616   0.8891   11.583   1.1516 2.033381 1.454901 
1 1 1  -33   23   11 o   12.068   0.7531  164.035   17.399  198.203   23.512  122.671   25.869   13.681   0.8593   10.455   1.2371 3.225736 1.506293 
1 1 1  -33   23   12 o   9.9706   0.7717  108.897   15.364  105.748   21.023  112.507   22.508   9.8342   1.0689   10.107   1.1135 -0.2727165 1.543478 
1 1 1  -33   23   13 o   8.9581   0.8187   90.039   14.484   96.149   19.558   82.619   21.554   9.3841   1.0421   8.5321   1.2631 0.8519783 1.637492 
1 1 1  -33   23   14 o   5.4151   1.1184   36.929   13.024   44.123   18.733   30.200   18.119   5.9288   1.5591   4.9014   1.6040 1.027386 2.236853 
1 1 1  -33   23   15 o   9.2287   0.8669   99.820   14.891  121.461   20.316   74.698   21.889   10.589   0.9593   7.8681   1.4442 2.721241 1.733769 
1 1 1  -33   23   16 o   4.7971   0.9950   24.467   12.708   51.738   18.146  -1.7833   17.803   6.5190   1.4310   3.0752   1.3829 3.443825 1.990025 
1 1 1  -33   24    1 o   6.2363   1.2694   53.902   17.155   42.080   27.003   61.902   22.214   5.4868   1.9537   6.9858   1.6212 -1.499007 2.538767 
1 1 1  -33   24    2 o   4.5322   1.2283   15.427   16.411   48.173   27.321  -3.0571   20.527   5.8334   1.9713   3.2310   1.4659 2.602489 2.456568 
1 1 1  -33   24    3 o   5.3351   1.1336   36.611   13.668   24.904   20.027   46.817   18.699   4.5380   1.6733   6.1321   1.5297 -1.594162 2.267157 
1 1 1  -33   24    4 o   4.0278   1.1137   16.261   13.039   22.263   19.481   11.391   17.549   4.3729   1.6428   3.6827   1.5043 0.6901705 2.227476 
1 1 1  -33   24    5 f   3.3971   1.0377   4.3410   12.953   9.0638   18.717   0.0001   17.944   3.6240   1.5231   3.1702   1.4096 0.4538009 2.075302 
1 1 1  -33   24    6 o   7.1179   1.0588   61.772   14.585   57.919   20.081   66.074   21.219   6.8718   1.5029   7.3640   1.4918 -0.4921060 2.117640 
1 1 1  -33   24    7 o   3.8212   1.0732   11.982   12.885   23.363   18.354   0.9235   18.092   4.4253   1.6064   3.2172   1.4236 1.208067 2.146436 
1 1 1  -33   24    8 o   8.9427   0.9341   95.757   15.329  124.344   21.238   64.674   22.146   10.692   0.9932   7.1931   1.5824 3.499183 1.868227 
1 1 1  -33   24    9 o   2.8199   0.9242  -8.3268   12.342  -9.6388   18.591  -7.2930   16.502   2.8679   1.3347   2.7719   1.2787 0.9598494E-01 1.848365 
1 1 1  -33   24   10 o   4.7007   1.1504   27.682   13.176   28.159   18.579   27.199   18.687   4.7337   1.6253   4.6677   1.6285 0.6608582E-01 2.300799 
1 1 1  -33   24   11 o   3.1143   0.9672  -2.6742   12.244   11.656   17.708 -15.8003   16.948   3.6888   1.5094   2.5398   1.2098 1.149046 1.934432 
1 1 1  -33   24   12 o   2.7519   0.8947  -7.9852   11.543 -16.4739   16.580   0.0000   16.081   2.4866   1.1878   3.0171   1.3383 -0.5304530 1.789410 
1 1 1  -32    0    1 o   2.0312   1.4357 -28.5524   23.712 -28.5524   23.712   0.0000   0.0000   2.0312   1.4357   2.0312   1.4357 -0.000000 0.000000 
1 1 1  -32    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -32    0    3 o   21.456   1.0589  467.302   45.186   0.0000   0.0000  467.302   45.186   21.456   1.0589   21.456   1.0589 -0.000000 0.000000 
1 1 1  -32    0    4 o   3.5436   2.0242   16.907   22.567   0.0000   0.0000   16.907   22.567   3.5436   2.0242   3.5436   2.0242 -0.000000 0.000000 
1 1 1  -32    0    5 o   3.3950   1.9397   15.442   20.729   0.0000   0.0000   15.442   20.729   3.3950   1.9397   3.3950   1.9397 -0.000000 0.000000 
1 1 1  -32    0    6 o   38.904   1.1867  1532.60   92.142   0.0000   0.0000  1532.60   92.142   38.904   1.1867   38.904   1.1867 -0.000000 0.000000 
1 1 1  -32    0    7 o   24.424   1.0251  604.049   49.875   0.0000   0.0000  604.049   49.875   24.424   1.0251   24.424   1.0251 -0.000000 0.000000 
1 1 1  -32    0    8 o   4.3253   2.1345   28.384   22.128   0.0000   0.0000   28.384   22.128   4.3253   2.1345   4.3253   2.1345 -0.000000 0.000000 
1 1 1  -32    0    9 o   21.049   1.0093  449.366   42.266   0.0000   0.0000  449.366   42.266   21.049   1.0093   21.049   1.0093 -0.000000 0.000000 
1 1 1  -32    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -32    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -32    0   12 o   10.195   1.4377  111.427   27.635  111.427   27.635   0.0000   0.0000   10.195   1.4377   10.195   1.4377 -0.000000 0.000000 
1 1 1  -32    0   13 o   10.929   1.6917  130.014   34.340  130.014   34.340   0.0000   0.0000   10.929   1.6917   10.929   1.6917 -0.000000 0.000000 
1 1 1  -32    0   14 o   5.3960   2.5026   44.254   29.890   44.254   29.890   0.0000   0.0000   5.3960   2.5026   5.3960   2.5026 -0.000000 0.000000 
1 1 1  -32    0   15 o   2.1972   1.5459 -28.9200   26.504 -28.9200   26.504   0.0000   0.0000   2.1972   1.5459   2.1972   1.5459 -0.000000 0.000000 
1 1 1  -32    0   16 f   23.858   1.1263  578.912   53.471  578.912   53.471   0.0000   0.0000   23.858   1.1263   23.858   1.1263 -0.000000 0.000000 
1 1 1  -32    0   17 o   6.2066   2.5685   56.228   31.679   56.228   31.679   0.0000   0.0000   6.2066   2.5685   6.2066   2.5685 -0.000000 0.000000 
1 1 1  -32    0   18 o   19.605   1.1547  392.810   44.915  392.810   44.915   0.0000   0.0000   19.605   1.1547   19.605   1.1547 -0.000000 0.000000 
1 1 1  -32    0   19 o   15.119   1.2710  236.693   37.808  236.693   37.808   0.0000   0.0000   15.119   1.2710   15.119   1.2710 -0.000000 0.000000 
1 1 1  -32    0   20 o   3.8925   2.2386   20.809   27.883   20.809   27.883   0.0000   0.0000   3.8925   2.2386   3.8925   2.2386 -0.000000 0.000000 
1 1 1  -32    0   21 o   8.5746   2.0511   87.477   30.516   87.477   30.516   0.0000   0.0000   8.5746   2.0511   8.5746   2.0511 -0.000000 0.000000 
1 1 1  -32    0   22 o   8.1294   1.6853   75.690   24.176   75.690   24.176   0.0000   0.0000   8.1294   1.6853   8.1294   1.6853 -0.000000 0.000000 
1 1 1  -32    0   23 o   2.7626   1.1576   1.5828   13.549 -25.2646   21.317   19.782   17.551   1.9246   1.3605   3.6005   1.8733 -0.000000 0.000000 
1 1 1  -32    0   24 o   20.075   0.7151  413.361   28.290  393.523   42.284  429.436   38.064   19.603   1.0862   20.548   0.9306 -0.000000 0.000000 
1 1 1  -32    0   25 o   2.3980   1.1143  -2.6202   13.139   1.8656   20.790  -5.6031   16.953   2.6671   1.7124   2.1288   1.4265 -0.000000 0.000000 
1 1 1  -32    0   26 o   27.711   0.7267  783.845   40.004  775.268   58.909  791.185   54.496   27.545   1.0730   27.877   0.9802 -0.000000 0.000000 
1 1 1  -32    0   27 o   3.1531   1.2927   13.381   13.414   9.3628   20.916   16.189   17.482   3.0062   1.8356   3.2999   1.8206 -0.000000 0.000000 
1 1 1  -32    0   28 o   5.4866   1.4216   41.255   14.318   47.535   22.002   36.642   18.859   5.8960   2.0613   5.0772   1.9584 -0.000000 0.000000 
1 1 1  -32    0   29 o   12.245   0.7665  155.054   18.083  194.416   26.936  122.757   24.399   13.718   0.9938   10.771   1.1673 -0.000000 0.000000 
1 1 1  -32    0   30 o   2.9242   1.1705   7.7571   12.691 -12.7987   19.778   22.144   16.546   2.0887   1.4377   3.7598   1.8474 -0.000000 0.000000 
1 1 1  -32    0   31 o   3.1566   1.1958   11.516   12.759  -9.0909   19.769   26.228   16.704   2.1875   1.4872   4.1257   1.8730 -0.000000 0.000000 
1 1 1  -32    0   32 o   4.0113   1.0832   11.480   12.606   50.212   19.405 -16.7988   16.581   6.2749   1.7846   1.7476   1.2282 -0.000000 0.000000 
1 1 1  -32    0   33 o   8.6136   1.0461   85.253   16.007   74.524   23.496   94.547   21.867   7.9177   1.6886   9.3096   1.2352 -0.000000 0.000000 
1 1 1  -32    0   34 o   5.9728   1.3364   47.387   13.977   53.067   21.187   43.011   18.598   6.3306   1.9178   5.6150   1.8617 -0.000000 0.000000 
1 1 1  -32    0   35 o   15.448   0.7228  250.320   22.024  244.905   32.309  255.020   30.101   15.256   1.0710   15.640   0.9709 -0.000000 0.000000 
1 1 1  -32    0   36 o   3.6015   1.3304   21.279   13.200   13.427   19.042   28.542   18.314   3.0393   1.8031   4.1637   1.9568 -0.000000 0.000000 
1 1 1  -32    0   37 o   3.0762   1.1427   5.0426   12.476   31.610   17.890 -20.1057   17.406   4.4449   1.9380   1.7076   1.2113 -0.000000 0.000000 
1 1 1  -32    0   38 o   6.1653   1.5975   53.503   16.817   71.414   31.801   46.550   19.814   6.6328   2.5392   5.6979   1.9392 -0.000000 0.000000 
1 1 1  -32    1    1 o   20.971   1.1396  448.145   47.798  448.145   47.798   0.0000   0.0000   20.971   1.1396  ?   ?       ?      ? 
1 1 1  -32    1    2 o   9.3119   1.0678   88.130   19.887   88.130   19.887   0.0000   0.0000   9.3119   1.0678  ?   ?       ?      ? 
1 1 1  -32    1    3 o   10.685   1.3143  116.955   28.086  116.955   28.086   0.0000   0.0000   10.685   1.3143  ?   ?       ?      ? 
1 1 1  -32    1    4 o   14.864   1.1179  224.827   33.233  224.827   33.233   0.0000   0.0000   14.864   1.1179  ?   ?       ?      ? 
1 1 1  -32    1    5 o   26.801   1.0591  729.552   56.768  729.552   56.768   0.0000   0.0000   26.801   1.0591  ?   ?       ?      ? 
1 1 1  -32    1    6 o   10.607   1.2844  115.122   27.248  115.122   27.248   0.0000   0.0000   10.607   1.2844  ?   ?       ?      ? 
1 1 1  -32    1    7 o   24.067   1.0320  587.923   49.674  587.923   49.674   0.0000   0.0000   24.067   1.0320  ?   ?       ?      ? 
1 1 1  -32    1    8 o   10.502   1.2620  112.814   26.508  112.814   26.508   0.0000   0.0000   10.502   1.2620  ?   ?       ?      ? 
1 1 1  -32    1    9 o   16.591   1.0502  279.705   34.850  279.705   34.850   0.0000   0.0000   16.591   1.0502  ?   ?       ?      ? 
1 1 1  -32    1   10 o   21.621   0.7445  471.335   32.196  471.335   32.196   0.0000   0.0000   21.621   0.7445  ?   ?       ?      ? 
1 1 1  -32    1   11 f   19.907   0.7352  399.533   29.270  399.533   29.270   0.0000   0.0000   19.907   0.7352  ?   ?       ?      ? 
1 1 1  -32    1   12 o   10.891   1.3650  122.027   29.733  122.027   29.733   0.0000   0.0000   10.891   1.3650  ?   ?       ?      ? 
1 1 1  -32    1   13 f   6.4801   1.1202   41.731   19.553 -18.3110   29.912   86.532   25.838   3.7988   1.7410   9.1613   1.4102 -5.362428 2.240448 
1 1 1  -32    1   14 o   14.064   0.9509  204.458   26.486  171.793   37.331  237.567   37.584   12.896   1.4474   15.232   1.2338 -2.335782 1.901890 
1 1 1  -32    1   15 o   5.4242   1.4148   25.792   20.395   19.715   28.775   31.926   28.910   5.1112   1.9777   5.7373   2.0238 -0.6260943 2.829690 
1 1 1  -32    1   16 o   11.020   1.1264  129.987   23.526   97.383   33.294  162.504   33.248   9.4732   1.8234   12.567   1.3228 -3.093749 2.252730 
1 1 1  -32    1   17 o   10.176   1.1410  109.798   22.592   98.403   32.012  121.104   31.887   9.5467   1.7407   10.805   1.4756 -1.257856 2.282023 
1 1 1  -32    1   18 o   11.850   1.0612  148.555   24.609  177.110   34.155  117.728   35.487   13.112   1.3025   10.589   1.6757 2.522922 2.122345 
1 1 1  -32    1   19 o   14.312   0.9091  211.528   25.919  232.796   36.705  190.376   36.606   15.052   1.2193   13.571   1.3487 1.480842 1.818120 
1 1 1  -32    1   20 o   4.3814   1.3013   5.7828   19.309   6.9533   27.308   4.6125   27.306   4.4287   1.8491   4.3342   1.8316 0.9445143E-01 2.602677 
1 1 1  -32    1   21 o   15.122   0.8686  236.196   26.260  239.023   36.733  233.241   37.555   15.224   1.2065   15.021   1.2500 0.2020588 1.737282 
1 1 1  -32    1   22 o   6.9859   1.0197   62.209   13.477   24.769   23.389   80.820   16.490   5.0700   1.8169   8.9017   0.9262 -3.831702 2.039377 
1 1 1  -32    1   23 o   22.573   0.4967  515.935   22.410  538.075   31.695  493.803   31.691   23.063   0.6871   22.083   0.7175 0.9805927 0.9934874 
1 1 1  -32    1   24 o   6.1543   0.8871   40.753   10.546   43.174   14.802   38.256   15.030   6.3574   1.2083   5.9512   1.2992 0.4061732 1.774247 
1 1 1  -32    1   25 o   9.9792   0.6202  102.690   12.141   79.527   17.062  126.445   17.279   8.8051   0.9689   11.153   0.7746 -2.348198 1.240449 
1 1 1  -32    1   26 o   4.4800   0.9276   20.495   9.7425   33.405   13.733   7.4160   13.823   5.5446   1.2662   3.4154   1.3559 2.129148 1.855230 
1 1 1  -32    1   27 o   4.6842   0.9547   23.529   9.7183   16.068   13.660   31.176   13.829   4.0295   1.3931   5.3390   1.3059 -1.309576 1.909458 
1 1 1  -32    1   28 o   11.285   0.5641  130.728   12.650  115.007   18.003  146.059   17.778   10.596   0.8495   11.975   0.7423 -1.378751 1.128131 
1 1 1  -32    1   29 o   16.467   0.4910  276.045   16.156  261.542   22.789  290.699   22.908   16.026   0.7110   16.909   0.6774 -0.8837814 0.9820491 
1 1 1  -32    1   30 o   12.009   0.5360  147.492   12.872  145.855   18.139  149.153   18.270   11.941   0.7595   12.076   0.7564 -0.1353588 1.071946 
1 1 1  -32    1   31 o   15.985   0.4949  260.934   15.818  256.384   22.157  265.664   22.590   15.843   0.6993   16.126   0.7004 -0.2836208 0.9897282 
1 1 1  -32    1   32 o   11.337   0.5472  132.433   12.405  129.617   17.348  135.381   17.747   11.214   0.7735   11.460   0.7743 -0.2462511 1.094474 
1 1 1  -32    1   33 o   8.6640   0.6425   79.354   10.977   65.460   15.651   92.803   15.399   7.8718   0.9941   9.4562   0.8142 -1.584396 1.285023 
1 1 1  -32    1   34 f   5.0680   0.9168   29.600   9.5945   20.686   13.791   37.962   13.357   4.3025   1.3989   5.8336   1.1853 -1.531143 1.833538 
1 1 1  -32    1   35 o   4.6557   0.9131   24.581   9.5944   11.511   13.639   37.383   13.499   3.5615   1.3659   5.7500   1.2120 -2.188486 1.826147 
1 1 1  -32    1   36 o   2.7027   0.8377  -0.6159   8.7168  -3.4176   12.341   2.1735   12.314   2.5598   1.1513   2.8456   1.2172 -0.2857909 1.675407 
1 1 1  -32    1   37 o   4.1603   0.9524   19.983   9.7145   9.7204   14.643   28.050   12.983   3.4489   1.3866   4.8718   1.3059 -1.422928 1.904751 
1 1 1  -32    1   38 o   4.2039   0.9904   19.054   11.004   33.797   15.493   4.0414   15.633   5.2368   1.4361   3.1710   1.3643 2.065742 1.980877 
1 1 1  -32    2    1 o   3.1938   1.3734  -0.6128   15.828  -0.6128   15.828   0.0000   0.0000   3.1938   1.3734  ?   ?       ?      ? 
1 1 1  -32    2    2 o   3.1847   1.3788  -1.5344   16.172  -1.5344   16.172   0.0000   0.0000   3.1847   1.3788  ?   ?       ?      ? 
1 1 1  -32    2    3 o   8.2636   1.1328   69.543   18.722   69.543   18.722   0.0000   0.0000   8.2636   1.1328  ?   ?       ?      ? 
1 1 1  -32    2    4 o   9.0103   1.0547   82.470   19.006   82.470   19.006   0.0000   0.0000   9.0103   1.0547  ?   ?       ?      ? 
1 1 1  -32    2    5 o   13.098   0.8420  173.285   22.057  173.285   22.057   0.0000   0.0000   13.098   0.8420  ?   ?       ?      ? 
1 1 1  -32    2    6 o   11.542   1.2183  136.027   28.123  136.027   28.123   0.0000   0.0000   11.542   1.2183  ?   ?       ?      ? 
1 1 1  -32    2    7 o   21.309   0.7517  457.752   32.035  457.752   32.035   0.0000   0.0000   21.309   0.7517  ?   ?       ?      ? 
1 1 1  -32    2    8 o   11.356   0.8888  130.431   20.186  130.431   20.186   0.0000   0.0000   11.356   0.8888  ?   ?       ?      ? 
1 1 1  -32    2    9 o   11.072   0.8924  124.037   19.762  124.037   19.762   0.0000   0.0000   11.072   0.8924  ?   ?       ?      ? 
1 1 1  -32    2   10 o   13.639   0.8067  187.828   22.005  187.828   22.005   0.0000   0.0000   13.639   0.8067  ?   ?       ?      ? 
1 1 1  -32    2   11 o   20.444   0.7310  421.367   29.889  421.367   29.889   0.0000   0.0000   20.444   0.7310  ?   ?       ?      ? 
1 1 1  -32    2   12 o   12.407   0.8542  155.683   21.196  155.683   21.196   0.0000   0.0000   12.407   0.8542  ?   ?       ?      ? 
1 1 1  -32    2   13 o   19.867   0.7463  398.147   29.655  398.147   29.655   0.0000   0.0000   19.867   0.7463  ?   ?       ?      ? 
1 1 1  -32    2   14 o   13.188   0.9462  178.872   24.907  179.219   34.210  178.481   36.334   13.213   1.2945   13.163   1.3802 0.5046749E-01 1.892303 
1 1 1  -32    2   15 o   18.639   0.8199  354.850   30.458  394.567   43.711  317.365   42.465   19.668   1.1112   17.609   1.2058 2.059370 1.639702 
1 1 1  -32    2   16 o   22.044   0.7954  496.159   35.054  479.448   49.344  513.184   49.806   21.663   1.1389   22.424   1.1105 -0.7608776 1.590714 
1 1 1  -32    2   17 o   13.369   0.9706  185.331   25.831  171.971   37.382  197.541   35.735   12.881   1.4510   13.857   1.2894 -0.9757614 1.941144 
1 1 1  -32    2   18 o   13.607   0.9442  191.784   25.500  219.186   36.187  164.758   35.938   14.605   1.2388   12.608   1.4252 1.997087 1.888358 
1 1 1  -32    2   19 o   7.9262   1.3525   69.536   21.211   73.850   30.147   65.308   29.850   8.1801   1.8818   7.6723   1.9432 0.5077724 2.705046 
1 1 1  -32    2   20 o   5.5162   1.3992   28.588   19.905   37.636   28.341   19.780   27.961   5.9956   2.0078   5.0368   1.9494 0.9588022 2.798449 
1 1 1  -32    2   21 o   16.793   0.6496  286.779   20.566  288.488   35.614  285.923   25.191   16.780   1.0612   16.807   0.7494 -0.2665329E-01 1.299169 
1 1 1  -32    2   22 o   17.335   0.6396  297.648   20.929  332.419   37.023  281.318   25.372   18.011   1.0278   16.660   0.7615 1.351034 1.279146 
1 1 1  -32    2   23 f   7.3986   0.9523   51.417   13.024   79.966   24.068   39.596   15.487   8.7404   1.3768   6.0567   1.3161 2.683704 1.904675 
1 1 1  -32    2   24 o   9.8183   0.6190   98.807   12.066  111.770   17.008   85.673   17.120   10.483   0.8112   9.1531   0.9352 1.330267 1.237974 
1 1 1  -32    2   25 o   3.1427   0.9070   3.4837   9.2945   9.4359   12.988  -2.7649   13.307   3.4960   1.3348   2.7895   1.2283 0.7064500 1.813966 
1 1 1  -32    2   26 o   3.6848   0.9582   11.574   9.4585   16.046   13.224   6.8880   13.535   4.0136   1.3714   3.3559   1.3387 0.6576667 1.916470 
1 1 1  -32    2   27 o   6.0564   0.8786   39.715   10.284   41.119   14.686   38.364   14.406   6.1665   1.2339   5.9462   1.2510 0.2203450 1.757125 
1 1 1  -32    2   28 o   10.230   0.5884  107.257   12.019  110.245   16.682  104.031   17.333   10.387   0.8030   10.074   0.8603 0.3129272 1.176858 
1 1 1  -32    2   29 o   16.724   0.4954  284.837   16.564  292.547   23.352  277.032   23.497   16.957   0.6886   16.491   0.7124 0.4657059 0.9907756 
1 1 1  -32    2   30 o   4.8165   0.9586   25.544   9.6391   22.805   13.290   28.586   14.002   4.5607   1.3567   5.0723   1.3546 -0.5116405 1.917236 
1 1 1  -32    2   31 o   8.9548   0.6147   82.904   10.989   76.761   15.432   89.223   15.651   8.6090   0.8963   9.3006   0.8414 -0.6915579 1.229319 
1 1 1  -32    2   32 o   3.6041   0.8177   8.9518   8.6554   26.705   11.935 -10.7431   12.571   4.8891   1.2235   2.3190   1.0853 2.570166 1.635484 
1 1 1  -32    2   33 o   4.1479   0.9417   18.670   9.1818   11.937   13.179   25.021   12.799   3.5989   1.3514   4.6968   1.3120 -1.097902 1.883494 
1 1 1  -32    2   34 o   14.686   0.5052  222.354   14.831  213.141   20.867  231.759   21.084   14.371   0.7260   15.001   0.7028 -0.6291428 1.010420 
1 1 1  -32    2   35 o   9.8552   0.5909  101.773   11.547   85.607   16.043  119.147   16.632   9.0127   0.8900   10.698   0.7773 -1.685055 1.181715 
1 1 1  -32    2   36 o   9.2367   0.6097   90.186   11.257   92.377   15.794   87.924   16.049   9.3614   0.8436   9.1121   0.8806 0.2493477 1.219488 
1 1 1  -32    2   37 o   4.0248   0.9327   17.876   9.8688   2.9416   15.136   28.920   13.016   3.1031   1.3387   4.9466   1.2990 -1.843496 1.865374 
1 1 1  -32    2   38 o   6.9016   0.9043   55.346   12.208   50.621   17.079   60.283   17.458   6.5049   1.3567   7.2983   1.1960 -0.7934279 1.808610 
1 1 1  -32    3    1 o   10.847   0.9618  119.285   20.864  119.285   20.864   0.0000   0.0000   10.847   0.9618  ?   ?       ?      ? 
1 1 1  -32    3    2 o   13.237   0.8473  177.078   22.432  177.078   22.432   0.0000   0.0000   13.237   0.8473  ?   ?       ?      ? 
1 1 1  -32    3    3 o   15.870   0.8027  254.228   25.476  254.228   25.476   0.0000   0.0000   15.870   0.8027  ?   ?       ?      ? 
1 1 1  -32    3    4 o   7.6198   1.1543   59.186   17.592   59.186   17.592   0.0000   0.0000   7.6198   1.1543  ?   ?       ?      ? 
1 1 1  -32    3    5 o   11.037   0.9305  123.338   20.540  123.338   20.540   0.0000   0.0000   11.037   0.9305  ?   ?       ?      ? 
1 1 1  -32    3    6 f   2.3131   1.1100 -21.0032   14.844 -21.0032   14.844   0.0000   0.0000   2.3131   1.1100  ?   ?       ?      ? 
1 1 1  -32    3    7 o   10.991   0.9180  122.280   20.178  122.280   20.178   0.0000   0.0000   10.991   0.9180  ?   ?       ?      ? 
1 1 1  -32    3    8 o   2.8442   1.2756  -6.4029   15.037  -6.4029   15.037   0.0000   0.0000   2.8442   1.2756  ?   ?       ?      ? 
1 1 1  -32    3    9 o   14.830   0.7889  221.974   23.398  221.974   23.398   0.0000   0.0000   14.830   0.7889  ?   ?       ?      ? 
1 1 1  -32    3   10 o   7.9076   1.0737   63.626   16.980   63.626   16.980   0.0000   0.0000   7.9076   1.0737  ?   ?       ?      ? 
1 1 1  -32    3   11 o   16.852   0.7469  286.418   25.171  286.418   25.171   0.0000   0.0000   16.852   0.7469  ?   ?       ?      ? 
1 1 1  -32    3   12 o   4.3421   1.4842   18.144   15.490   18.144   15.490   0.0000   0.0000   4.3421   1.4842  ?   ?       ?      ? 
1 1 1  -32    3   13 o   15.213   0.7928  233.727   24.121  233.727   24.121   0.0000   0.0000   15.213   0.7928  ?   ?       ?      ? 
1 1 1  -32    3   14 f   13.131   0.8243  174.291   21.648  174.291   21.648   0.0000   0.0000   13.131   0.8243  ?   ?       ?      ? 
1 1 1  -32    3   15 o   3.2988   1.5543 -27.0445   26.552 -27.0445   26.552   0.0000   0.0000   3.2988   1.5543  ?   ?       ?      ? 
1 1 1  -32    3   16 o   19.657   0.8163  395.419   32.061  410.501   45.071  379.969   45.617   20.048   1.1241   19.266   1.1839 0.7819252 1.632517 
1 1 1  -32    3   17 o   12.252   0.9975  155.339   24.441  154.955   34.782  155.715   34.351   12.234   1.4216   12.270   1.3998 -0.3633690E-01 1.995076 
1 1 1  -32    3   18 o   18.100   0.8290  335.783   29.990  351.034   42.618  320.822   42.210   18.515   1.1509   17.685   1.1934 0.8302517 1.657930 
1 1 1  -32    3   19 o   8.9898   1.2221   87.679   21.149   85.203   29.063   90.465   30.834   8.8620   1.7016   9.1175   1.7546 -0.2555389 2.444193 
1 1 1  -32    3   20 o   17.569   0.6938  310.253   22.117  325.547   41.468  304.173   26.147   17.798   1.1650   17.340   0.7539 0.4578514 1.387639 
1 1 1  -32    3   21 o   7.7138   1.0509   73.319   14.154   41.600   25.529   87.397   17.007   6.1656   1.8906   9.2621   0.9181 -3.096476 2.101762 
1 1 1  -32    3   22 o   17.859   0.6653  331.270   21.975  310.183   38.690  341.314   26.700   17.358   1.1145   18.360   0.7271 -1.001732 1.330692 
1 1 1  -32    3   23 o   11.702   0.7264  138.125   15.731  146.966   28.572  134.279   18.844   11.911   1.1994   11.492   0.8199 0.4193134 1.452815 
1 1 1  -32    3   24 f   11.684   0.7412  143.119   15.717  133.732   28.538  147.206   18.830   11.332   1.2592   12.037   0.7822 -0.7051916 1.482352 
1 1 1  -32    3   25 o   2.4770   0.8036  -9.6233   9.1791  -3.5131   13.144 -15.4408   12.825   2.7340   1.2115   2.2200   1.0561 0.5140491 1.607132 
1 1 1  -32    3   26 o   13.810   0.5313  195.152   14.536  164.833   20.541  225.570   20.575   12.711   0.8080   14.910   0.6900 -2.198588 1.062501 
1 1 1  -32    3   27 o   6.7004   0.7956   47.268   10.415   43.137   14.444   51.741   15.031   6.3357   1.1834   7.0651   1.0637 -0.7293334 1.591253 
1 1 1  -32    3   28 o   7.1834   0.7255   53.516   10.398   49.096   14.638   58.017   14.772   6.8741   1.0647   7.4927   0.9858 -0.6185737 1.450996 
1 1 1  -32    3   29 f   16.055   0.5003  262.498   16.064  258.034   22.544  267.102   22.897   15.916   0.7082   16.193   0.7070 -0.2777634 1.000695 
1 1 1  -32    3   30 o   4.0383   0.8749   15.082   9.1197   30.159   12.789  -0.5176   13.008   5.2332   1.2408   2.8435   1.2339 2.389742 1.749830 
1 1 1  -32    3   31 o   5.1122   0.9162   29.185   9.3928   31.138   13.148   27.149   13.423   5.2955   1.2598   4.9290   1.3306 0.3664789 1.832358 
1 1 1  -32    3   32 o   3.5124   0.9351   10.085   9.2342   3.9170   12.911   16.545   13.213   3.0530   1.2728   3.9719   1.3703 -0.9188740 1.870175 
1 1 1  -32    3   33 f   3.0090   0.8777   3.2912   8.8348   9.6175   12.573  -2.8792   12.417   3.3915   1.3087   2.6265   1.1699 0.7649372 1.755369 
1 1 1  -32    3   34 o   2.8564   0.8499   1.6244   8.5067  -4.2229   11.939   7.6545   12.124   2.5029   1.1284   3.2099   1.2713 -0.7069426 1.699824 
1 1 1  -32    3   35 o   3.7567   0.9795   13.108   9.7209   20.288   15.187   8.1240   12.653   4.2542   1.4690   3.2591   1.2962 0.9950984 1.959073 
1 1 1  -32    3   36 f   4.0357   1.0381   10.592   10.709   34.687   19.984   0.8856   12.683   5.2643   1.6813   2.8071   1.2182 2.457253 2.076279 
1 1 1  -32    3   37 o   7.9673   1.1503   73.327   14.034   88.131   33.482   70.172   15.457   7.8693   2.0915   8.0654   0.9582 -0.1961517 2.300596 
1 1 1  -32    4    1 o   10.273   0.9958  107.140   20.461  107.140   20.461   0.0000   0.0000   10.273   0.9958  ?   ?       ?      ? 
1 1 1  -32    4    2 o   4.8015   1.5581   23.339   17.110   23.339   17.110   0.0000   0.0000   4.8015   1.5581  ?   ?       ?      ? 
1 1 1  -32    4    3 o   5.9150   1.4778   37.506   17.433   37.506   17.433   0.0000   0.0000   5.9150   1.4778  ?   ?       ?      ? 
1 1 1  -32    4    4 o   8.8535   1.0344   79.635   18.316   79.635   18.316   0.0000   0.0000   8.8535   1.0344  ?   ?       ?      ? 
1 1 1  -32    4    5 f   7.7134   1.1768   60.722   18.154   60.722   18.154   0.0000   0.0000   7.7134   1.1768  ?   ?       ?      ? 
1 1 1  -32    4    6 o   20.268   0.7529  414.253   30.518  414.253   30.518   0.0000   0.0000   20.268   0.7529  ?   ?       ?      ? 
1 1 1  -32    4    7 f   8.9067   1.0494   80.637   18.692   80.637   18.692   0.0000   0.0000   8.9067   1.0494  ?   ?       ?      ? 
1 1 1  -32    4    8 o   13.432   0.8161  182.220   21.922  182.220   21.922   0.0000   0.0000   13.432   0.8161  ?   ?       ?      ? 
1 1 1  -32    4    9 o   2.0776   1.0143 -25.3625   13.828 -25.3625   13.828   0.0000   0.0000   2.0776   1.0143  ?   ?       ?      ? 
1 1 1  -32    4   10 o   14.069   0.8046  199.925   22.642  199.925   22.642   0.0000   0.0000   14.069   0.8046  ?   ?       ?      ? 
1 1 1  -32    4   11 o   7.2985   1.1290   54.325   16.480   54.325   16.480   0.0000   0.0000   7.2985   1.1290  ?   ?       ?      ? 
1 1 1  -32    4   12 o   17.776   0.7737  318.969   27.509  318.969   27.509   0.0000   0.0000   17.776   0.7737  ?   ?       ?      ? 
1 1 1  -32    4   13 o   13.181   0.8525  175.730   22.472  175.730   22.472   0.0000   0.0000   13.181   0.8525  ?   ?       ?      ? 
1 1 1  -32    4   14 o   9.5819   1.0015   93.302   19.193   93.302   19.193   0.0000   0.0000   9.5819   1.0015  ?   ?       ?      ? 
1 1 1  -32    4   15 o   17.747   0.7560  317.965   26.836  317.965   26.836   0.0000   0.0000   17.747   0.7560  ?   ?       ?      ? 
1 1 1  -32    4   16 o   8.6176   1.8533   81.270   30.993   81.270   30.993   0.0000   0.0000   8.6176   1.8533  ?   ?       ?      ? 
1 1 1  -32    4   17 o   18.615   0.8249  355.169   30.665  332.604   43.304  377.865   43.429   18.007   1.2024   19.222   1.1297 -1.214441 1.649823 
1 1 1  -32    4   18 o   11.764   1.0476  144.549   24.537  154.500   34.036  133.780   35.406   12.213   1.3934   11.314   1.5647 0.8993216 2.095196 
1 1 1  -32    4   19 f   7.4654   1.3758   62.083   21.145   46.457   29.974   77.560   29.832   6.5357   2.0560   8.3951   1.8285 -1.859384 2.751506 
1 1 1  -32    4   20 o   14.475   0.7247  217.249   19.125  206.350   34.649  222.024   22.936   14.142   1.2250   14.807   0.7745 -0.6645317 1.449315 
1 1 1  -32    4   21 o   9.6404   0.8388   94.035   15.220  101.588   26.861   90.464   18.471   9.8725   1.3604   9.4082   0.9816 0.4642878 1.677583 
1 1 1  -32    4   22 o   6.8920   1.0740   53.811   13.866   42.618   24.434   59.128   16.841   6.2065   1.8381   7.5774   1.1112 -1.370896 2.147905 
1 1 1  -32    4   23 o   5.1148   0.9672   13.327   12.453   62.075   21.743 -10.4683   15.191   7.5547   1.4920   2.6749   1.2313 4.879820 1.934480 
1 1 1  -32    4   24 o   5.0115   1.0669   28.757   12.123   10.725   22.311   36.311   14.441   4.2269   1.7074   5.7961   1.2800 -1.569179 2.133866 
1 1 1  -32    4   25 o   5.8565   0.8965   37.227   10.233   29.980   14.330   44.767   14.617   5.2395   1.3567   6.4734   1.1722 -1.233848 1.792972 
1 1 1  -32    4   26 o   13.668   0.5208  189.904   14.232  182.974   19.912  197.143   20.350   13.411   0.7423   13.925   0.7307 -0.5132532 1.041653 
1 1 1  -32    4   27 o   7.0560   0.7639   52.422   10.452   44.857   14.632   60.303   14.935   6.4651   1.1749   7.6470   0.9765 -1.181953 1.527748 
1 1 1  -32    4   28 o   12.493   0.5301  159.380   13.223  167.439   18.557  151.067   18.848   12.823   0.7236   12.164   0.7748 0.6590385 1.060124 
1 1 1  -32    4   29 o   5.0235   0.9181   27.321   9.6350   17.234   13.225   38.728   14.065   4.0854   1.3716   5.9617   1.2207 -1.876345 1.836116 
1 1 1  -32    4   30 o   5.7514   0.8614   37.385   10.080   56.143   14.078   17.657   14.438   7.3540   0.9572   4.1489   1.4323 3.205142 1.722702 
1 1 1  -32    4   31 o   9.5616   0.6690   98.438   12.310   78.086   18.759  113.830   16.314   8.6008   1.0906   10.522   0.7752 -1.921535 1.338017 
1 1 1  -32    4   32 o   5.8329   0.9282   39.171   10.528   33.195   16.059   43.675   13.943   5.3602   1.4589   6.3056   1.1479 -0.9454713 1.856358 
1 1 1  -32    4   33 o   16.822   0.6053  282.676   19.308  334.580   34.162  258.311   23.405   17.822   0.9584   15.822   0.7396 1.999475 1.210625 
1 1 1  -32    4   34 o   3.9264   0.9564   15.192   10.703  -5.9375   17.949   26.852   13.333   3.0184   1.3700   4.8344   1.3350 -1.815923 1.912854 
1 1 1  -32    4   35 f   4.9962   0.9772   31.643   11.129   12.398   18.706   42.188   13.847   3.8680   1.5630   6.1244   1.1732 -2.256393 1.954301 
1 1 1  -32    4   36 o   4.4737   1.1631   22.589   12.113   16.506   29.180   23.855   13.314   4.4407   1.8859   4.5067   1.3619 -0.6600857E-01 2.326283 
1 1 1  -32    4   37 o   7.5006   1.1448   57.347   13.431   95.398   32.990   49.786   14.705   8.2903   2.0104   6.7110   1.0956 1.579298 2.289569 
1 1 1  -32    5    1 o   5.1178   1.5522   27.446   17.272   27.446   17.272   0.0000   0.0000   5.1178   1.5522  ?   ?       ?      ? 
1 1 1  -32    5    2 o   12.468   0.8885  157.340   22.156  157.340   22.156   0.0000   0.0000   12.468   0.8885  ?   ?       ?      ? 
1 1 1  -32    5    3 o   12.095   0.8934  148.071   21.610  148.071   21.610   0.0000   0.0000   12.095   0.8934  ?   ?       ?      ? 
1 1 1  -32    5    4 o   16.417   0.7900  272.092   25.940  272.092   25.940   0.0000   0.0000   16.417   0.7900  ?   ?       ?      ? 
1 1 1  -32    5    5 o   5.5689   1.4989   33.168   17.064   33.168   17.064   0.0000   0.0000   5.5689   1.4989  ?   ?       ?      ? 
1 1 1  -32    5    6 o   9.9072   0.9525   99.512   18.874   99.512   18.874   0.0000   0.0000   9.9072   0.9525  ?   ?       ?      ? 
1 1 1  -32    5    7 o   9.5981   0.9671   93.445   18.565   93.445   18.565   0.0000   0.0000   9.5981   0.9671  ?   ?       ?      ? 
1 1 1  -32    5    8 o   4.6788   1.5176   22.135   16.233   22.135   16.233   0.0000   0.0000   4.6788   1.5176  ?   ?       ?      ? 
1 1 1  -32    5    9 o   20.683   0.7455  431.484   30.840  431.484   30.840   0.0000   0.0000   20.683   0.7455  ?   ?       ?      ? 
1 1 1  -32    5   10 o   6.0715   1.3563   39.335   16.055   39.335   16.055   0.0000   0.0000   6.0715   1.3563  ?   ?       ?      ? 
1 1 1  -32    5   11 o   15.607   0.7779  245.904   24.282  245.904   24.282   0.0000   0.0000   15.607   0.7779  ?   ?       ?      ? 
1 1 1  -32    5   12 o   10.051   0.9506  102.468   19.108  102.468   19.108   0.0000   0.0000   10.051   0.9506  ?   ?       ?      ? 
1 1 1  -32    5   13 o   20.895   0.7490  440.564   31.303  440.564   31.303   0.0000   0.0000   20.895   0.7490  ?   ?       ?      ? 
1 1 1  -32    5   14 o   11.960   0.8819  144.890   21.095  144.890   21.095   0.0000   0.0000   11.960   0.8819  ?   ?       ?      ? 
1 1 1  -32    5   15 o   19.413   0.7444  380.425   28.903  380.425   28.903   0.0000   0.0000   19.413   0.7444  ?   ?       ?      ? 
1 1 1  -32    5   16 o   8.4558   1.0662   72.929   18.031   72.929   18.031   0.0000   0.0000   8.4558   1.0662  ?   ?       ?      ? 
1 1 1  -32    5   17 o   9.6018   1.7151   99.559   31.727   99.559   31.727   0.0000   0.0000   9.6018   1.7151  ?   ?       ?      ? 
1 1 1  -32    5   18 o   12.043   1.0096  151.886   23.935  121.785   33.770  182.271   33.929   10.788   1.5651   13.298   1.2758 -2.509160 2.019214 
1 1 1  -32    5   19 o   6.8857   1.1506   56.092   14.446   36.825   29.274   62.295   16.610   5.9674   2.0404   7.8039   1.0642 -1.836441 2.301231 
1 1 1  -32    5   20 o   9.4564   0.8209   88.734   14.839  103.499   25.743   81.386   18.160   9.9926   1.2881   8.9203   1.0179 1.072361 1.641755 
1 1 1  -32    5   21 o   5.0744   1.1172   20.325   12.931   47.839   22.707   7.1189   15.732   6.5733   1.7107   3.5755   1.4374 2.997858 2.234393 
1 1 1  -32    5   22 o   18.313   0.6531  345.413   22.242  333.935   39.109  350.900   27.041   18.014   1.0855   18.612   0.7265 -0.5974026 1.306161 
1 1 1  -32    5   23 o   9.7323   0.8109   94.016   15.016  110.726   26.365   85.994   18.268   10.308   1.2789   9.1567   0.9975 1.151150 1.621898 
1 1 1  -32    5   24 o   11.794   0.6977  134.136   15.490  169.044   28.120  118.929   18.560   12.791   1.0992   10.797   0.8595 1.994843 1.395351 
1 1 1  -32    5   25 o   6.6496   1.0331   46.063   12.540   56.127   22.866   41.734   14.997   7.0826   1.6456   6.2167   1.2495 0.8659019 2.066226 
1 1 1  -32    5   26 o   7.3747   0.7700   57.700   10.851   70.546   15.400   45.033   15.293   8.2860   0.9293   6.4634   1.2279 1.822645 1.539942 
1 1 1  -32    5   27 o   9.8033   0.6347   98.322   12.415  103.984   18.350   93.543   16.861   10.058   0.9122   9.5482   0.8829 0.5101709 1.269489 
1 1 1  -32    5   28 o   15.433   0.5376  242.232   16.560  263.969   24.211  223.120   22.701   16.084   0.7526   14.781   0.7679 1.302830 1.075213 
1 1 1  -32    5   29 o   2.4390   0.7982  -9.9586   9.3051 -17.6856   14.602  -4.6753   12.074   2.3431   1.1180   2.5350   1.1396 -0.1919069 1.596405 
1 1 1  -32    5   30 o   5.8941   1.0508   40.164   11.881   35.527   21.285   42.262   14.320   5.5624   1.7298   6.2258   1.1935 -0.6633830 2.101554 
1 1 1  -32    5   31 o   3.7911   0.9729   0.9280   10.567   32.916   18.985 -13.4312   12.720   5.3362   1.6294   2.2460   1.0636 3.090153 1.945790 
1 1 1  -32    5   32 o   2.7365   0.8860  -6.3091   10.385 -13.6639   18.733  -3.0465   12.477   2.8456   1.3295   2.6275   1.1714 0.2180643 1.771914 
1 1 1  -32    5   33 f   3.3235   0.9759   0.5989   10.373   17.220   18.504  -7.0191   12.527   4.1970   1.5954   2.4500   1.1242 1.746996 1.951747 
1 1 1  -32    5   34 o   3.4580   0.9906   7.4755   10.323   13.317   17.165   4.1651   12.921   3.8744   1.5196   3.0416   1.2711 0.8327739 1.981111 
1 1 1  -32    5   35 o   4.4861   1.0005   24.705   11.151   5.6630   19.972   33.328   13.440   3.6009   1.5455   5.3713   1.2709 -1.770464 2.000938 
1 1 1  -32    5   36 o   10.152   0.6763  106.668   13.268  125.885   22.429   96.325   16.455   10.766   1.0416   9.5371   0.8627 1.229093 1.352508 
1 1 1  -32    5   37 o   6.7188   0.9741   50.422   12.266   70.252   20.894   39.994   15.151   7.6515   1.4176   5.7861   1.3363 1.865406 1.948132 
1 1 1  -32    6    1 o   11.503   0.9296  134.104   21.385  134.104   21.385   0.0000   0.0000   11.503   0.9296  ?   ?       ?      ? 
1 1 1  -32    6    2 o   11.050   0.9434  123.803   20.849  123.803   20.849   0.0000   0.0000   11.050   0.9434  ?   ?       ?      ? 
1 1 1  -32    6    3 o   11.228   0.9243  127.738   20.755  127.738   20.755   0.0000   0.0000   11.228   0.9243  ?   ?       ?      ? 
1 1 1  -32    6    4 o   12.637   0.8688  161.559   21.958  161.559   21.958   0.0000   0.0000   12.637   0.8688  ?   ?       ?      ? 
1 1 1  -32    6    5 o   5.8366   1.4749   36.545   17.224   36.545   17.224   0.0000   0.0000   5.8366   1.4749  ?   ?       ?      ? 
1 1 1  -32    6    6 o   16.671   0.7786  280.558   25.960  280.558   25.960   0.0000   0.0000   16.671   0.7786  ?   ?       ?      ? 
1 1 1  -32    6    7 o   17.571   0.7689  311.570   27.022  311.570   27.022   0.0000   0.0000   17.571   0.7689  ?   ?       ?      ? 
1 1 1  -32    6    8 o   13.041   0.8406  171.933   21.924  171.933   21.924   0.0000   0.0000   13.041   0.8406  ?   ?       ?      ? 
1 1 1  -32    6    9 o   13.695   0.8170  189.528   22.377  189.528   22.377   0.0000   0.0000   13.695   0.8170  ?   ?       ?      ? 
1 1 1  -32    6   10 o   18.499   0.7496  345.264   27.733  345.264   27.733   0.0000   0.0000   18.499   0.7496  ?   ?       ?      ? 
1 1 1  -32    6   11 o   5.0811   1.5302   27.116   16.829   27.116   16.829   0.0000   0.0000   5.0811   1.5302  ?   ?       ?      ? 
1 1 1  -32    6   12 o   11.679   0.8864  138.128   20.705  138.128   20.705   0.0000   0.0000   11.679   0.8864  ?   ?       ?      ? 
1 1 1  -32    6   13 o   19.780   0.7503  394.901   29.684  394.901   29.684   0.0000   0.0000   19.780   0.7503  ?   ?       ?      ? 
1 1 1  -32    6   14 o   15.580   0.7860  245.302   24.493  245.302   24.493   0.0000   0.0000   15.580   0.7860  ?   ?       ?      ? 
1 1 1  -32    6   15 o   23.857   0.7375  574.590   35.190  574.590   35.190   0.0000   0.0000   23.857   0.7375  ?   ?       ?      ? 
1 1 1  -32    6   16 o   2.3474   1.1198 -18.7774   14.633 -18.7774   14.633   0.0000   0.0000   2.3474   1.1198  ?   ?       ?      ? 
1 1 1  -32    6   17 o   11.528   0.8705  134.780   20.070  134.780   20.070   0.0000   0.0000   11.528   0.8705  ?   ?       ?      ? 
1 1 1  -32    6   18 o   4.9050   1.2268   23.432   14.149   13.950   28.700   26.477   16.262   4.8100   1.9387   4.9999   1.5039 -0.1899228 2.453598 
1 1 1  -32    6   19 o   6.0765   1.1675   42.768   14.158   28.534   26.955   48.191   16.638   5.4304   1.9501   6.7226   1.2843 -1.292163 2.334996 
1 1 1  -32    6   20 o   7.5480   1.0325   60.685   14.265   61.046   25.215   60.514   17.299   7.4278   1.7296   7.6681   1.1280 -0.2402573 2.064907 
1 1 1  -32    6   21 o   3.9979   0.9529   7.7000   12.461 -32.9024   20.434   31.737   15.722   2.5912   1.2577   5.4046   1.4317 -2.813462 1.905717 
1 1 1  -32    6   22 o   8.4580   1.0133   83.532   14.919   58.270   25.769   96.268   18.297   7.2126   1.7939   9.7034   0.9428 -2.490865 2.026550 
1 1 1  -32    6   23 o   8.6193   0.9358   79.544   14.574   76.282   25.447   81.137   17.779   8.3476   1.5821   8.8909   0.9998 -0.5432863 1.871537 
1 1 1  -32    6   24 o   6.1984   1.1033   42.793   13.126   40.713   23.020   43.795   15.977   6.0347   1.7834   6.3622   1.2996 -0.3274584 2.206641 
1 1 1  -32    6   25 o   7.2324   0.9961   57.693   12.701   53.460   23.739   59.390   15.034   6.8729   1.7287   7.5919   0.9901 -0.7190104 1.992142 
1 1 1  -32    6   26 o   3.2440   0.9878   1.0983   10.518   1.8842   20.093   0.8017   12.344   3.6238   1.5526   2.8641   1.2217 0.7597220 1.975631 
1 1 1  -32    6   27 o   10.560   0.7506  115.297   14.546  117.126   26.471  114.506   17.410   10.541   1.2556   10.578   0.8229 -0.3754711E-01 1.501257 
1 1 1  -32    6   28 o   12.496   0.6979  167.918   16.043  144.472   27.724  179.721   19.671   11.720   1.1828   13.272   0.7411 -1.551598 1.395734 
1 1 1  -32    6   29 o   6.5493   0.9177   61.218   13.164  -0.9557   23.170   90.855   15.996   3.7031   1.6260   9.3955   0.8513 -5.692341 1.835325 
1 1 1  -32    6   30 o   5.9035   1.0368   35.738   11.483   52.037   21.039   28.822   13.705   6.7285   1.5888   5.0785   1.3326 1.650014 2.073681 
1 1 1  -32    6   31 o   3.3229   0.9928   4.3650   10.982   0.4858   18.999   6.3113   13.458   3.3958   1.4822   3.2500   1.3213 0.1458392 1.985585 
1 1 1  -32    6   32 o   11.467   0.5900  136.704   13.475  137.005   19.978  136.452   18.252   11.459   0.8717   11.476   0.7952 -0.1694775E-01 1.179975 
1 1 1  -32    6   33 o   8.1272   0.7286   69.616   11.782   79.871   17.595   61.278   15.865   8.6723   1.0144   7.5820   1.0462 1.090235 1.457266 
1 1 1  -32    6   34 o   4.1242   1.0609   18.198   11.206   13.908   19.205   20.413   13.798   3.9947   1.5944   4.2537   1.4001 -0.2589424 2.121856 
1 1 1  -32    6   35 o   5.6028   1.0518   36.563   11.591   43.480   19.544   32.810   14.397   5.9282   1.6078   5.2775   1.3565 0.6507163 2.103600 
1 1 1  -32    6   36 o   2.3189   0.7987 -19.3573   9.7322 -12.0593   18.868 -22.0026   11.360   2.8371   1.3284   1.8006   0.8872 1.036505 1.597367 
1 1 1  -32    6   37 o   8.2950   0.7793   72.652   12.547   93.649   21.095   61.156   15.608   9.1353   1.1546   7.4548   1.0469 1.680470 1.558539 
1 1 1  -32    7    1 o   11.307   0.9358  129.637   21.163  129.637   21.163   0.0000   0.0000   11.307   0.9358  ?   ?       ?      ? 
1 1 1  -32    7    2 o   16.592   0.7961  278.063   26.418  278.063   26.418   0.0000   0.0000   16.592   0.7961  ?   ?       ?      ? 
1 1 1  -32    7    3 o   5.7796   1.5032   35.859   17.539   35.859   17.539   0.0000   0.0000   5.7796   1.5032  ?   ?       ?      ? 
1 1 1  -32    7    4 o   5.2822   1.5143   29.639   16.825   29.639   16.825   0.0000   0.0000   5.2822   1.5143  ?   ?       ?      ? 
1 1 1  -32    7    5 o   21.093   0.7567  448.913   31.920  448.913   31.920   0.0000   0.0000   21.093   0.7567  ?   ?       ?      ? 
1 1 1  -32    7    6 o   12.934   0.8512  169.200   22.018  169.200   22.018   0.0000   0.0000   12.934   0.8512  ?   ?       ?      ? 
1 1 1  -32    7    7 o   7.2706   1.2002   54.063   17.453   54.063   17.453   0.0000   0.0000   7.2706   1.2002  ?   ?       ?      ? 
1 1 1  -32    7    8 o   9.6385   0.9588   94.255   18.483   94.255   18.483   0.0000   0.0000   9.6385   0.9588  ?   ?       ?      ? 
1 1 1  -32    7    9 o   19.693   0.7457  391.246   29.369  391.246   29.369   0.0000   0.0000   19.693   0.7457  ?   ?       ?      ? 
1 1 1  -32    7   10 f   9.1781   0.9969   85.588   18.300   85.588   18.300   0.0000   0.0000   9.1781   0.9969  ?   ?       ?      ? 
1 1 1  -32    7   11 o   2.9463   1.3144  -5.7014   15.739  -5.7014   15.739   0.0000   0.0000   2.9463   1.3144  ?   ?       ?      ? 
1 1 1  -32    7   12 o   11.158   0.9289  126.286   20.729  126.286   20.729   0.0000   0.0000   11.158   0.9289  ?   ?       ?      ? 
1 1 1  -32    7   13 o   7.8418   1.1419   62.867   17.909   62.867   17.909   0.0000   0.0000   7.8418   1.1419  ?   ?       ?      ? 
1 1 1  -32    7   14 o   9.6108   0.9844   93.937   18.921   93.937   18.921   0.0000   0.0000   9.6108   0.9844  ?   ?       ?      ? 
1 1 1  -32    7   15 o   5.7898   1.4763   36.137   17.147   36.137   17.147   0.0000   0.0000   5.7898   1.4763  ?   ?       ?      ? 
1 1 1  -32    7   16 o   28.997   0.7542  849.695   43.737  849.695   43.737   0.0000   0.0000   28.997   0.7542  ?   ?       ?      ? 
1 1 1  -32    7   17 f   15.532   0.6260  244.277   18.941  242.050   24.153  247.834   30.528   15.466   0.7808   15.598   0.9786 -0.1314592 1.251936 
1 1 1  -32    7   18 o   23.255   0.6124  549.542   27.350  550.176   34.235  548.425   45.472   23.324   0.7339   23.186   0.9806 0.1386547 1.224805 
1 1 1  -32    7   19 o   13.319   0.7754  177.389   18.750  193.909   35.424  170.959   22.100   13.669   1.2957   12.970   0.8520 0.6995840 1.550748 
1 1 1  -32    7   20 o   5.6579   1.1253   36.344   12.983   26.376   23.828   40.553   15.484   5.1767   1.8362   6.1390   1.3015 -0.9623117 2.250620 
1 1 1  -32    7   21 o   15.556   0.6805  249.175   19.835  242.700   34.453  252.386   24.259   15.341   1.1229   15.771   0.7691 -0.4307041 1.361055 
1 1 1  -32    7   22 o   6.6338   1.1016   47.199   13.797   52.613   23.715   44.429   16.963   6.8652   1.7283   6.4025   1.3663 0.4627128 2.203168 
1 1 1  -32    7   23 o   14.851   0.6724  225.848   18.666  226.566   32.818  225.505   22.694   14.804   1.1085   14.898   0.7616 -0.9458637E-01 1.344895 
1 1 1  -32    7   24 o   20.436   0.6342  433.641   24.267  410.133   41.856  445.545   29.784   19.923   1.0504   20.949   0.7109 -1.025740 1.268343 
1 1 1  -32    7   25 f   13.560   0.7068  196.322   17.493  172.192   30.861  207.746   21.234   12.831   1.2026   14.289   0.7430 -1.457955 1.413657 
1 1 1  -32    7   26 o   9.4928   0.7939   92.795   14.027   96.923   25.061   90.912   16.926   9.5764   1.3085   9.4092   0.8995 0.1672373 1.587822 
1 1 1  -32    7   27 o   8.5389   0.9640   87.773   13.811   58.090   24.491  101.613   16.723   7.1216   1.7354   9.9562   0.8398 -2.834579 1.927916 
1 1 1  -32    7   28 o   6.7532   0.8248   48.071   10.866   53.765   16.473   43.685   14.457   7.1526   1.1516   6.3539   1.1811 0.7986989 1.649597 
1 1 1  -32    7   29 o   11.017   0.6086  123.952   13.332  144.250   19.883  107.374   17.969   11.837   0.8399   10.198   0.8810 1.639090 1.217245 
1 1 1  -32    7   30 o   3.7805   0.9923   13.247   10.034   10.040   15.419   15.604   13.216   3.6430   1.4366   3.9181   1.3694 -0.2750747 1.984643 
1 1 1  -32    7   31 o   4.7301   1.0085   25.073   10.305   29.302   15.535   21.750   13.771   5.0466   1.4575   4.4135   1.3942 0.6331525 2.017010 
1 1 1  -32    7   32 o   8.8042   0.6604   80.704   11.575   90.788   17.338   72.595   15.548   9.2965   0.9325   8.3118   0.9353 0.9847021 1.320714 
1 1 1  -32    7   33 o   4.7925   0.9917   25.408   10.284   35.700   15.724   17.712   13.596   5.5387   1.4144   4.0463   1.3903 1.492407 1.983345 
1 1 1  -32    7   34 o   3.7840   1.0493   10.944   10.886   20.643   19.593   6.6127   13.093   4.3781   1.6469   3.1899   1.3008 1.188201 2.098664 
1 1 1  -32    7   35 o   9.3957   0.7378   92.731   13.411  107.575   22.546   84.603   16.684   9.8892   1.1399   8.9021   0.9371 0.9870825 1.475675 
1 1 1  -32    7   36 o   8.4803   0.7582   74.978   12.397   95.166   21.255   64.572   15.261   9.2432   1.1498   7.7173   0.9887 1.525873 1.516442 
1 1 1  -32    8    1 o   4.0619   1.5197   13.349   16.639   13.349   16.639   0.0000   0.0000   4.0619   1.5197  ?   ?       ?      ? 
1 1 1  -32    8    2 o   6.5636   1.3997   46.032   17.813   46.032   17.813   0.0000   0.0000   6.5636   1.3997  ?   ?       ?      ? 
1 1 1  -32    8    3 f   23.039   0.7587  535.751   34.961  535.751   34.961   0.0000   0.0000   23.039   0.7587  ?   ?       ?      ? 
1 1 1  -32    8    4 o   3.1939   1.3736  -0.5398   15.836  -0.5398   15.836   0.0000   0.0000   3.1939   1.3736  ?   ?       ?      ? 
1 1 1  -32    8    5 o   3.5649   1.4415   6.2108   15.923   6.2108   15.923   0.0000   0.0000   3.5649   1.4415  ?   ?       ?      ? 
1 1 1  -32    8    6 f   6.0389   1.4308   39.114   17.016   39.114   17.016   0.0000   0.0000   6.0389   1.4308  ?   ?       ?      ? 
1 1 1  -32    8    7 o   4.8821   1.5076   24.788   16.201   24.788   16.201   0.0000   0.0000   4.8821   1.5076  ?   ?       ?      ? 
1 1 1  -32    8    8 o   19.462   0.7420  382.182   28.882  382.182   28.882   0.0000   0.0000   19.462   0.7420  ?   ?       ?      ? 
1 1 1  -32    8    9 o   5.9102   1.4186   37.471   16.555   37.471   16.555   0.0000   0.0000   5.9102   1.4186  ?   ?       ?      ? 
1 1 1  -32    8   10 f   21.010   0.7318  445.396   30.752  445.396   30.752   0.0000   0.0000   21.010   0.7318  ?   ?       ?      ? 
1 1 1  -32    8   11 o   6.4679   1.4194   44.838   17.857   44.838   17.857   0.0000   0.0000   6.4679   1.4194  ?   ?       ?      ? 
1 1 1  -32    8   12 o   12.256   1.4349  155.584   35.174  155.584   35.174   0.0000   0.0000   12.256   1.4349  ?   ?       ?      ? 
1 1 1  -32    8   13 o   3.8279   1.7192 -10.2361   27.409 -10.2361   27.409   0.0000   0.0000   3.8279   1.7192  ?   ?       ?      ? 
1 1 1  -32    8   14 o   7.5378   1.9919   63.067   30.482   63.067   30.482   0.0000   0.0000   7.5378   1.9919  ?   ?       ?      ? 
1 1 1  -32    8   15 o   6.1689   1.6379   41.374   20.547   41.374   20.547   0.0000   0.0000   6.1689   1.6379  ?   ?       ?      ? 
1 1 1  -32    8   16 f   5.7663   1.1716   34.237   15.317   54.109   22.116   15.918   21.234   7.0511   1.6043   4.4814   1.7078 2.569771 2.343152 
1 1 1  -32    8   17 o   17.426   0.7721  310.411   26.521  316.289   41.295  306.285   34.600   17.532   1.1777   17.321   0.9988 0.2107010 1.544211 
1 1 1  -32    8   18 o   6.5651   1.2669   42.961   16.317   64.743   29.215   33.085   19.671   7.5973   1.9215   5.5330   1.6517 2.064254 2.533821 
1 1 1  -32    8   19 o   16.417   0.7692  274.800   24.906  290.373   38.999  264.073   32.366   16.775   1.1624   16.059   1.0077 0.7159348 1.538411 
1 1 1  -32    8   20 o   4.0619   1.1219   9.7654   12.618   19.850   22.013   4.8308   15.398   4.7137   1.7511   3.4100   1.4029 1.303646 2.243714 
1 1 1  -32    8   21 o   8.5596   0.9491   79.241   14.547   73.272   25.539   82.107   17.698   8.1692   1.6204   8.9500   0.9887 -0.7808657 1.898203 
1 1 1  -32    8   22 o   6.1560   1.0735   44.804   13.626   24.022   23.484   55.351   16.730   5.0002   1.8167   7.3119   1.1440 -2.311685 2.146918 
1 1 1  -32    8   23 o   3.8377   1.0895   9.3152   12.158   7.5276   21.609   10.143   14.706   4.0095   1.6570   3.6658   1.4151 0.3436189 2.179006 
1 1 1  -32    8   24 o   11.540   0.8015  150.392   16.381  108.766   28.423  171.095   20.045   10.121   1.4041   12.960   0.7734 -2.838188 1.603019 
1 1 1  -32    8   25 o   11.784   0.7940  155.503   16.760  115.710   28.823  175.831   20.601   10.438   1.3807   13.129   0.7845 -2.691181 1.587980 
1 1 1  -32    8   26 o   7.9030   0.8742   61.864   12.969   77.395   23.630   55.168   15.515   8.5195   1.3868   7.2865   1.0646 1.232996 1.748342 
1 1 1  -32    8   27 o   8.9007   0.9148   95.514   13.535   60.643   23.559  112.696   16.537   7.3054   1.6513   10.496   0.7878 -3.190561 1.829558 
1 1 1  -32    8   28 o   6.2257   0.9094   44.027   10.999   30.826   16.690   54.160   14.623   5.2394   1.5101   7.2119   1.0138 -1.972412 1.818819 
1 1 1  -32    8   29 o   6.8833   0.8264   50.221   11.013   61.898   16.535   40.910   14.765   7.6733   1.0774   6.0933   1.2534 1.579982 1.652830 
1 1 1  -32    8   30 o   3.7812   0.9958   13.018   10.104   16.662   14.910   9.9243   13.740   4.0522   1.4508   3.5103   1.3643 0.5418735 1.991521 
1 1 1  -32    8   31 o   8.9960   0.6591   84.494   11.828   92.676   17.428   77.508   16.105   9.4000   0.9270   8.5920   0.9372 0.8079977 1.318242 
1 1 1  -32    8   32 o   6.5647   0.8624   48.362   10.867   42.289   16.481   53.033   14.453   6.0637   1.3889   7.0658   1.0227 -1.002095 1.724802 
1 1 1  -32    8   33 o   3.1505   0.9178   2.2241   10.624 -20.3936   18.231   13.855   13.074   2.5882   1.2389   3.7128   1.3545 -1.124581 1.835624 
1 1 1  -32    8   34 o   5.9121   0.9849   42.801   11.422   32.950   19.473   47.969   14.103   5.1686   1.6606   6.6557   1.0594 -1.487135 1.969802 
1 1 1  -32    8   35 o   10.628   0.6796  115.451   13.890  171.239   22.173   79.420   17.820   12.707   0.8725   8.5499   1.0421 4.156592 1.359132 
1 1 1  -32    8   36 o   3.4520   1.0080   6.1921   10.669   18.287   19.115   0.7188   12.859   4.1181   1.6067   2.7859   1.2175 1.332203 2.015946 
1 1 1  -32    9    1 o   16.669   0.7964  280.888   26.551  280.888   26.551   0.0000   0.0000   16.669   0.7964  ?   ?       ?      ? 
1 1 1  -32    9    2 o   5.2112   1.5649   28.691   17.620   28.691   17.620   0.0000   0.0000   5.2112   1.5649  ?   ?       ?      ? 
1 1 1  -32    9    3 o   12.165   0.8853  149.952   21.539  149.952   21.539   0.0000   0.0000   12.165   0.8853  ?   ?       ?      ? 
1 1 1  -32    9    4 o   5.8391   1.4766   36.676   17.255   36.676   17.255   0.0000   0.0000   5.8391   1.4766  ?   ?       ?      ? 
1 1 1  -32    9    5 o   14.954   0.7907  225.965   23.648  225.965   23.648   0.0000   0.0000   14.954   0.7907  ?   ?       ?      ? 
1 1 1  -32    9    6 o   17.636   0.7557  314.033   26.656  314.033   26.656   0.0000   0.0000   17.636   0.7557  ?   ?       ?      ? 
1 1 1  -32    9    7 o   21.210   0.7503  454.163   31.830  454.163   31.830   0.0000   0.0000   21.210   0.7503  ?   ?       ?      ? 
1 1 1  -32    9    8 o   5.3979   1.8968   28.219   25.374   28.219   25.374   0.0000   0.0000   5.3979   1.8968  ?   ?       ?      ? 
1 1 1  -32    9    9 o   13.152   1.1913  177.210   31.337  177.210   31.337   0.0000   0.0000   13.152   1.1913  ?   ?       ?      ? 
1 1 1  -32    9   10 o   14.235   1.1993  207.731   34.145  207.731   34.145   0.0000   0.0000   14.235   1.1993  ?   ?       ?      ? 
1 1 1  -32    9   11 o   14.124   1.3396  205.823   37.840  205.823   37.840   0.0000   0.0000   14.124   1.3396  ?   ?       ?      ? 
1 1 1  -32    9   12 o   15.894   0.8751  256.128   27.819  256.128   27.819   0.0000   0.0000   15.894   0.8751  ?   ?       ?      ? 
1 1 1  -32    9   13 o   23.235   1.1231  552.448   52.191  552.448   52.191   0.0000   0.0000   23.235   1.1231  ?   ?       ?      ? 
1 1 1  -32    9   14 o   3.3343   1.5645 -24.6637   26.414 -24.6637   26.414   0.0000   0.0000   3.3343   1.5645  ?   ?       ?      ? 
1 1 1  -32    9   15 o   7.1941   1.2220   59.941   17.793   37.276   29.604   72.758   22.262   6.0041   2.0519   8.3840   1.3276 -2.379920 2.443934 
1 1 1  -32    9   16 o   4.4100   1.2342   11.394   14.937   20.608   27.639   7.5927   17.752   5.0482   1.9425   3.7717   1.5231 1.276523 2.468420 
1 1 1  -32    9   17 o   9.7038   1.0029   94.479   19.011  118.003   31.271   80.688   23.944   10.607   1.4741   8.8012   1.3603 1.805387 2.005853 
1 1 1  -32    9   18 o   4.5292   1.2419   16.080   15.741   8.4855   27.473   19.792   19.206   4.4717   1.8598   4.5868   1.6462 -0.1150756 2.483709 
1 1 1  -32    9   19 o   4.7255   1.2243   20.597   15.309   10.895   25.173   26.292   19.286   4.4272   1.8043   5.0237   1.6554 -0.5965695 2.448591 
1 1 1  -32    9   20 o   8.9573   0.9836   86.902   16.589   77.334   26.075   93.408   21.502   8.4034   1.6101   9.5111   1.1303 -1.107782 1.967215 
1 1 1  -32    9   21 o   4.6369   1.1348   21.820   12.978   11.386   22.522   27.007   15.880   4.2728   1.7191   5.0009   1.4820 -0.7281690 2.269693 
1 1 1  -32    9   22 o   8.9130   0.8729   82.531   14.682   84.120   25.392   81.734   17.995   8.9152   1.4241   8.9109   1.0097 0.4323006E-02 1.745728 
1 1 1  -32    9   23 o   16.439   0.6448  274.224   19.974  286.144   34.910  268.423   24.354   16.635   1.0493   16.243   0.7497 0.3919430 1.289584 
1 1 1  -32    9   24 o   4.7854   1.1438   23.803   12.620   22.691   21.728   24.369   15.503   4.8164   1.7479   4.7543   1.4759 0.6206179E-01 2.287647 
1 1 1  -32    9   25 o   8.5393   0.9616   84.634   14.236   62.618   24.690   95.598   17.423   7.4331   1.6980   9.6455   0.9032 -2.212435 1.923262 
1 1 1  -32    9   26 o   9.3646   0.8129   94.889   14.164   82.538   24.013  101.478   17.540   8.7942   1.3653   9.9349   0.8827 -1.140779 1.625804 
1 1 1  -32    9   27 o   4.6097   1.0154   24.266   11.493   2.8575   20.861   33.595   13.771   3.6950   1.5825   5.5245   1.2726 -1.829473 2.030731 
1 1 1  -32    9   28 o   10.814   0.6048  120.990   13.018  114.954   19.046  126.282   17.834   10.541   0.9034   11.087   0.8043 -0.5456371 1.209585 
1 1 1  -32    9   29 o   6.0300   0.8850   38.924   10.523   52.847   15.931   28.149   14.015   7.0588   1.1285   5.0013   1.3636 2.057508 1.769985 
1 1 1  -32    9   30 f   2.5649   0.8109 -12.1016   9.4154   6.3012   13.785 -28.1939   12.891   3.2671   1.3338   1.8628   0.9228 1.404317 1.621857 
1 1 1  -32    9   31 o   5.8592   0.9356   38.448   10.768   49.739   16.081   29.272   14.498   6.6731   1.2509   5.0454   1.3916 1.627665 1.871170 
1 1 1  -32    9   32 o   3.1609   0.9259   4.2750   9.5711   9.7528   14.675   0.2205   12.626   3.5243   1.3978   2.7975   1.2148 0.7268436 1.851857 
1 1 1  -32    9   33 o   3.1905   0.9530   4.8532   10.042  -0.5567   18.256   7.2007   12.025   3.2311   1.4299   3.1499   1.2601 0.8119607E-01 1.905910 
1 1 1  -32    9   34 o   2.8920   0.9206  -2.4986   10.375  -2.6383   18.830  -2.4377   12.433   3.1694   1.4241   2.6146   1.1672 0.5547726 1.841275 
1 1 1  -32    9   35 o   5.5392   1.0195   37.567   11.060   35.678   19.184   38.507   13.536   5.3003   1.6412   5.7780   1.2101 -0.4777160 2.039079 
1 1 1  -32    9   36 o   6.5633   0.9991   51.306   12.443   56.493   20.201   48.134   15.796   6.7291   1.5350   6.3974   1.2792 0.3316722 1.998135 
1 1 1  -32   10    1 o   23.344   0.7640  550.699   35.669  550.699   35.669   0.0000   0.0000   23.344   0.7640  ?   ?       ?      ? 
1 1 1  -32   10    2 o   16.810   0.8030  285.835   26.997  285.835   26.997   0.0000   0.0000   16.810   0.8030  ?   ?       ?      ? 
1 1 1  -32   10    3 o   6.7270   1.8905   49.573   26.491   49.573   26.491   0.0000   0.0000   6.7270   1.8905  ?   ?       ?      ? 
1 1 1  -32   10    4 o   16.347   1.1625  273.597   38.008  273.597   38.008   0.0000   0.0000   16.347   1.1625  ?   ?       ?      ? 
1 1 1  -32   10    5 o   12.235   1.3065  154.190   31.968  154.190   31.968   0.0000   0.0000   12.235   1.3065  ?   ?       ?      ? 
1 1 1  -32   10    6 o   5.3696   1.8943   27.851   25.328   27.851   25.328   0.0000   0.0000   5.3696   1.8943  ?   ?       ?      ? 
1 1 1  -32   10    7 o   6.8103   1.7857   50.756   24.620   50.756   24.620   0.0000   0.0000   6.8103   1.7857  ?   ?       ?      ? 
1 1 1  -32   10    8 o   16.232   0.8736  267.081   28.362  267.081   28.362   0.0000   0.0000   16.232   0.8736  ?   ?       ?      ? 
1 1 1  -32   10    9 o   24.759   1.0967  626.278   54.304  626.278   54.304   0.0000   0.0000   24.759   1.0967  ?   ?       ?      ? 
1 1 1  -32   10   10 o   25.458   1.1120  662.714   56.616  662.714   56.616   0.0000   0.0000   25.458   1.1120  ?   ?       ?      ? 
1 1 1  -32   10   11 o   12.676   1.3418  166.054   34.018  166.054   34.018   0.0000   0.0000   12.676   1.3418  ?   ?       ?      ? 
1 1 1  -32   10   12 o   21.685   1.1124  481.304   48.244  481.304   48.244   0.0000   0.0000   21.685   1.1124  ?   ?       ?      ? 
1 1 1  -32   10   13 o   10.149   1.5946  108.156   32.368  108.156   32.368   0.0000   0.0000   10.149   1.5946  ?   ?       ?      ? 
1 1 1  -32   10   14 o   13.464   0.8994  197.662   22.740  146.723   35.769  232.218   29.461   11.837   1.5109   15.091   0.9761 -3.253967 1.798803 
1 1 1  -32   10   15 o   10.394   0.9730  106.545   19.684  144.679   32.457   84.358   24.757   11.787   1.3769   9.0006   1.3753 2.786027 1.946081 
1 1 1  -32   10   16 o   11.103   0.7724  127.943   16.957  144.437   23.478  109.958   24.517   11.886   0.9876   10.321   1.1878 1.565516 1.544744 
1 1 1  -32   10   17 o   3.4179   1.0453  -1.2208   13.220   3.6176   18.764  -5.9896   18.629   3.6346   1.5262   3.2012   1.4289 0.4333930 2.090697 
1 1 1  -32   10   18 o   7.0185   0.9656   59.364   14.771  103.870   19.965   5.5305   21.957   10.070   0.9913   3.9668   1.6573 6.103423 1.931136 
1 1 1  -32   10   19 o   5.9265   1.0067   37.551   13.287   61.413   18.739   13.425   18.843   7.6922   1.2181   4.1608   1.6030 3.531408 2.013314 
1 1 1  -32   10   20 o   17.068   0.6225  300.036   20.462  307.983   25.892  286.815   33.394   17.422   0.7431   16.715   0.9989 0.7069359 1.245022 
1 1 1  -32   10   21 o   3.4534   1.0462  -5.1247   13.415   12.863   20.858 -17.8155   17.520   4.2351   1.6706   2.6718   1.2600 1.563257 2.092474 
1 1 1  -32   10   22 o   8.6290   0.9569   87.126   14.360   59.308   24.116  102.408   17.875   7.2602   1.6921   9.9977   0.8939 -2.737507 1.913738 
1 1 1  -32   10   23 o   16.963   0.6655  304.531   20.852  271.717   36.237  320.775   25.496   16.162   1.1210   17.765   0.7176 -1.602213 1.331050 
1 1 1  -32   10   24 o   10.777   0.7661  122.771   15.190  114.932   26.910  126.437   18.403   10.435   1.2894   11.118   0.8276 -0.6829214 1.532123 
1 1 1  -32   10   25 o   11.334   0.7173  126.962   15.648  156.373   26.899  111.918   19.238   12.245   1.0983   10.423   0.9229 1.822726 1.434595 
1 1 1  -32   10   26 o   19.286   0.6458  393.577   23.046  355.893   40.063  412.213   28.174   18.456   1.0854   20.116   0.7003 -1.660128 1.291677 
1 1 1  -32   10   27 o   11.772   0.6868  143.590   15.234  145.104   26.382  142.833   18.658   11.744   1.1232   11.800   0.7906 -0.5581379E-01 1.373527 
1 1 1  -32   10   28 o   5.5229   0.9584   39.382   11.798   7.7281   21.545   52.940   14.100   3.9268   1.6412   7.1190   0.9903 -3.192189 1.916861 
1 1 1  -32   10   29 o   5.0138   0.9000   28.804   10.512   8.2769   15.976   44.476   13.959   3.5538   1.4415   6.4738   1.0781 -2.919917 1.800079 
1 1 1  -32   10   30 o   5.7746   0.9195   36.609   10.790   52.104   16.075   23.906   14.556   6.9580   1.1552   4.5912   1.4309 2.366778 1.838970 
1 1 1  -32   10   31 o   10.088   0.6230  106.204   12.551  113.317   18.322   99.915   17.228   10.406   0.8804   9.7708   0.8816 0.6353464 1.245914 
1 1 1  -32   10   32 o   3.0319   0.9372   0.9124   10.245  -1.7399   18.176   2.1474   12.403   3.1897   1.4184   2.8740   1.2253 0.3156419 1.874355 
1 1 1  -32   10   33 f   5.9394   0.9526   46.527   11.260   23.096   19.785   57.752   13.694   4.5111   1.6632   7.3677   0.9293 -2.856587 1.905204 
1 1 1  -32   10   34 o   16.057   0.5699  270.947   18.262  274.108   26.786  268.201   24.964   16.120   0.8309   15.994   0.7804 0.1255560 1.139896 
1 1 1  -32   10   35 o   7.3826   0.9326   62.446   13.278   81.691   20.110   47.569   17.681   8.5216   1.1799   6.2436   1.4446 2.278073 1.865224 
1 1 1  -32   11    1 o   21.050   0.7649  448.069   32.202  448.069   32.202   0.0000   0.0000   21.050   0.7649  ?   ?       ?      ? 
1 1 1  -32   11    2 o   8.5929   1.0867   75.481   18.676   75.481   18.676   0.0000   0.0000   8.5929   1.0867  ?   ?       ?      ? 
1 1 1  -32   11    3 o   27.467   0.8163  763.797   44.843  763.797   44.843   0.0000   0.0000   27.467   0.8163  ?   ?       ?      ? 
1 1 1  -32   11    4 f   3.8278   1.6567  -0.9914   23.329  -0.9914   23.329   0.0000   0.0000   3.8278   1.6567  ?   ?       ?      ? 
1 1 1  -32   11    5 o   6.6062   1.8781   47.827   25.989   47.827   25.989   0.0000   0.0000   6.6062   1.8781  ?   ?       ?      ? 
1 1 1  -32   11    6 o   24.241   1.1076  601.000   53.698  601.000   53.698   0.0000   0.0000   24.241   1.1076  ?   ?       ?      ? 
1 1 1  -32   11    7 o   4.8923   1.8449   19.988   24.619   19.988   24.619   0.0000   0.0000   4.8923   1.8449  ?   ?       ?      ? 
1 1 1  -32   11    8 o   6.8190   1.7637   51.006   24.234   51.006   24.234   0.0000   0.0000   6.8190   1.7637  ?   ?       ?      ? 
1 1 1  -32   11    9 o   3.6183   1.6008  -5.3973   22.860  -5.3973   22.860   0.0000   0.0000   3.6183   1.6008  ?   ?       ?      ? 
1 1 1  -32   11   10 o   20.549   1.1425  432.955   46.953  432.955   46.953   0.0000   0.0000   20.549   1.1425  ?   ?       ?      ? 
1 1 1  -32   11   11 o   13.970   0.9315  198.531   26.024  198.531   26.024   0.0000   0.0000   13.970   0.9315  ?   ?       ?      ? 
1 1 1  -32   11   12 o   5.4438   1.6985   31.526   20.502   31.526   20.502   0.0000   0.0000   5.4438   1.6985  ?   ?       ?      ? 
1 1 1  -32   11   13 o   15.445   0.6763  242.156   20.673  235.742   27.186  250.952   31.835   15.222   0.8929   15.667   1.0160 -0.4441099 1.352645 
1 1 1  -32   11   14 o   6.2202   1.0448   39.674   14.659   71.021   21.371   11.823   20.144   8.2726   1.2917   4.1678   1.6425 4.104782 2.089532 
1 1 1  -32   11   15 o   9.9096   0.8192  100.847   16.188   95.761   21.885  106.993   24.054   9.6410   1.1350   10.178   1.1817 -0.5371914 1.638449 
1 1 1  -32   11   16 o   13.493   0.7223  192.665   18.790  219.330   24.748  156.377   28.871   14.684   0.8427   12.302   1.1735 2.382457 1.444698 
1 1 1  -32   11   17 o   17.814   0.6259  321.967   22.062  313.085   28.978  334.211   34.025   17.545   0.8258   18.082   0.9408 -0.5371895 1.251854 
1 1 1  -32   11   18 o   10.670   0.8025  120.040   16.742  139.138   22.818   97.768   24.640   11.653   0.9791   9.6879   1.2717 1.964695 1.604945 
1 1 1  -32   11   19 o   8.3865   0.8940   72.021   14.241   52.122   18.611  100.131   22.120   6.9325   1.3907   9.8405   1.1239 -2.907933 1.788056 
1 1 1  -32   11   20 o   2.5869   0.8625 -17.2170   11.517 -21.1780   15.497 -12.3310   17.212   2.3593   1.1327   2.8144   1.3009 -0.4550366 1.724946 
1 1 1  -32   11   21 o   3.4081   1.0185   2.8346   11.854   2.8672   15.751   2.7919   18.000   3.3134   1.3952   3.5029   1.4841 -0.1895096 2.036905 
1 1 1  -32   11   22 o   6.7971   0.9715   41.774   13.388   94.380   23.105   15.182   16.427   9.4930   1.2169   4.1012   1.5148 5.391738 1.943098 
1 1 1  -32   11   23 o   5.5366   1.0770   35.415   12.414   25.256   20.707   41.115   15.510   4.9351   1.7147   6.1380   1.3037 -1.202865 2.154006 
1 1 1  -32   11   24 o   12.610   0.7054  164.528   16.650  164.706   29.147  164.442   20.286   12.539   1.1622   12.681   0.7998 -0.1424227 1.410867 
1 1 1  -32   11   25 o   6.3417   1.0689   41.825   12.990   59.923   22.198   32.400   16.019   7.2963   1.5679   5.3871   1.4533 1.909250 2.137814 
1 1 1  -32   11   26 o   9.7743   0.8087  102.392   14.752   95.039   25.357  106.154   18.138   9.4087   1.3475   10.140   0.8944 -0.7313452 1.617338 
1 1 1  -32   11   27 o   11.234   0.7541  137.148   15.643  118.997   26.861  146.462   19.242   10.537   1.2746   11.932   0.8063 -1.395206 1.508273 
1 1 1  -32   11   28 o   7.2758   0.9677   60.767   12.563   53.451   22.462   64.098   15.156   6.7290   1.6755   7.8227   0.9687 -1.093649 1.935347 
1 1 1  -32   11   29 o   6.7253   0.8486   49.935   11.041   45.877   16.392   53.305   14.936   6.3685   1.3299   7.0821   1.0545 -0.7136626 1.697249 
1 1 1  -32   11   30 o   8.7457   0.7170   81.859   12.310   99.046   17.429   64.754   17.388   9.7254   0.8961   7.7661   1.1195 1.959281 1.433917 
1 1 1  -32   11   31 o   10.256   0.6453  110.744   13.230  111.233   18.444  110.227   18.990   10.289   0.8963   10.224   0.9287 0.6478500E-01 1.290649 
1 1 1  -32   11   32 o   4.7914   1.0644   27.956   12.008   15.919   19.344   35.502   15.316   4.0908   1.6103   5.4920   1.3924 -1.401193 2.128865 
1 1 1  -32   11   33 o   10.614   0.9378  139.202   16.988  185.600   22.582   78.718   25.784   13.258   0.8516   7.9697   1.6710 5.288592 1.875506 
1 1 1  -32   11   34 o   5.1937   1.1015   33.001   13.367   49.310   19.048   17.177   18.762   6.3204   1.5245   4.0670   1.5905 2.253376 2.203087 
1 1 1  -32   11   35 o   10.089   1.0766  122.979   18.979  122.409   22.664  124.316   34.722   10.516   1.0776   9.6626   1.8642 0.8530912 2.153294 
1 1 1  -32   12    1 f   6.9924   1.8563   54.306   26.394   54.306   26.394   0.0000   0.0000   6.9924   1.8563  ?   ?       ?      ? 
1 1 1  -32   12    2 o   9.4511   1.5144   93.569   28.625   93.569   28.625   0.0000   0.0000   9.4511   1.5144  ?   ?       ?      ? 
1 1 1  -32   12    3 o   3.7451   1.6354  -2.4995   23.155  -2.4995   23.155   0.0000   0.0000   3.7451   1.6354  ?   ?       ?      ? 
1 1 1  -32   12    4 o   14.190   1.2098  207.298   34.334  207.298   34.334   0.0000   0.0000   14.190   1.2098  ?   ?       ?      ? 
1 1 1  -32   12    5 o   6.0910   1.8961   40.060   25.567   40.060   25.567   0.0000   0.0000   6.0910   1.8961  ?   ?       ?      ? 
1 1 1  -32   12    6 o   11.918   1.3279  147.088   31.651  147.088   31.651   0.0000   0.0000   11.918   1.3279  ?   ?       ?      ? 
1 1 1  -32   12    7 o   9.3509   1.1520   89.804   21.545   89.804   21.545   0.0000   0.0000   9.3509   1.1520  ?   ?       ?      ? 
1 1 1  -32   12    8 o   15.591   0.8541  246.757   26.635  246.757   26.635   0.0000   0.0000   15.591   0.8541  ?   ?       ?      ? 
1 1 1  -32   12    9 o   12.286   0.9489  153.813   23.315  153.813   23.315   0.0000   0.0000   12.286   0.9489  ?   ?       ?      ? 
1 1 1  -32   12   10 o   13.067   0.9972  174.417   26.061  174.417   26.061   0.0000   0.0000   13.067   0.9972  ?   ?       ?      ? 
1 1 1  -32   12   11 o   8.7322   0.9772   81.716   16.363   92.544   22.372   69.263   23.993   9.4740   1.1807   7.9903   1.5574 1.483733 1.954341 
1 1 1  -32   12   12 o   3.4120   1.0561  -2.6572   13.733  -2.3966   19.344  -2.9220   19.499   3.4160   1.4931   3.4079   1.4941 0.8119583E-02 2.112287 
1 1 1  -32   12   13 o   2.7538   0.9172 -18.7023   13.054 -18.7185   18.663 -18.6866   18.267   2.7733   1.3056   2.7343   1.2886 0.3890419E-01 1.834430 
1 1 1  -32   12   14 o   7.8107   1.0163   65.846   15.353   72.741   20.872   57.715   22.664   8.3733   1.2463   7.2482   1.6057 1.125111 2.032634 
1 1 1  -32   12   15 o   13.868   0.6880  196.518   18.858  194.714   24.794  198.993   29.046   13.817   0.8972   13.920   1.0433 -0.1031446 1.376055 
1 1 1  -32   12   16 o   7.5983   1.0392   62.959   15.327   76.027   21.321   48.983   22.049   8.5520   1.2465   6.6446   1.6631 1.907312 2.078403 
1 1 1  -32   12   17 o   4.0746   1.1103   11.205   12.982   20.323   19.564   4.0324   17.352   4.6208   1.6611   3.5284   1.4736 1.092461 2.220561 
1 1 1  -32   12   18 o   13.373   0.6916  184.566   18.208  189.997   23.966  177.151   28.002   13.640   0.8785   13.106   1.0683 0.5342541 1.383157 
1 1 1  -32   12   19 o   6.2533   1.0115   45.699   13.429   65.977   17.729   18.398   20.571   7.9788   1.1110   4.5278   1.6906 3.451009 2.022977 
1 1 1  -32   12   20 o   11.903   0.7273  152.458   16.431  172.797   21.190  121.787   26.021   13.012   0.8142   10.795   1.2053 2.217019 1.454520 
1 1 1  -32   12   21 o   5.3196   1.0051   26.253   12.824   2.6778   17.037   57.077   19.481   3.4113   1.4445   7.2279   1.3981 -3.816623 2.010300 
1 1 1  -32   12   22 o   7.9151   0.9140   68.079   13.772   73.690   18.186   60.534   21.088   8.4223   1.0797   7.4079   1.4752 1.014414 1.828054 
1 1 1  -32   12   23 o   5.5081   1.1024   29.735   12.576   50.793   21.671   19.043   15.441   6.6973   1.6327   4.3190   1.4818 2.378314 2.204848 
1 1 1  -32   12   24 o   14.382   0.6675  213.144   18.133  215.601   31.279  211.900   22.253   14.368   1.0885   14.397   0.7729 -0.2863026E-01 1.334965 
1 1 1  -32   12   25 o   6.3594   1.0261   50.004   13.071   25.562   22.139   63.084   16.195   4.9443   1.7682   7.7745   1.0416 -2.830167 2.052126 
1 1 1  -32   12   26 o   4.8462   1.0571   19.304   12.076   47.091   20.562   4.6749   14.920   6.3938   1.6092   3.2987   1.3711 3.095103 2.114120 
1 1 1  -32   12   27 o   6.1788   1.0252   46.310   13.494   21.335   20.892   64.187   17.676   4.5895   1.7057   7.7681   1.1377 -3.178630 2.050327 
1 1 1  -32   12   28 o   11.633   0.7631  149.056   16.739  125.682   27.280  163.169   21.198   10.739   1.2702   12.527   0.8461 -1.787690 1.526183 
1 1 1  -32   12   29 o   12.862   0.7759  176.490   19.620  220.888   28.695  137.509   26.887   14.454   0.9926   11.270   1.1929 3.184514 1.551834 
1 1 1  -32   12   30 o   3.7064   0.9587   8.6063   11.280   25.940   15.004 -13.9298   17.107   4.7393   1.4487   2.6735   1.2559 2.065826 1.917334 
1 1 1  -32   12   31 o   7.4065   0.9961   63.704   14.299   79.426   20.320   48.283   20.124   8.5054   1.1945   6.3076   1.5944 2.197815 1.992256 
1 1 1  -32   12   32 o   3.8439   1.0894   11.570   13.307   1.0703   19.451   20.806   18.243   3.3628   1.4827   4.3250   1.5966 -0.9622052 2.178874 
1 1 1  -32   12   33 o   6.1344   1.1096   46.745   13.765   53.677   19.583   39.975   19.352   6.6392   1.5090   5.6295   1.6271 1.009688 2.219117 
1 1 1  -32   12   34 o   4.8014   1.1458   28.689   13.261   36.225   19.181   21.790   18.353   5.2949   1.6413   4.3078   1.5992 0.9871573 2.291561 
1 1 1  -32   13    1 o   5.6103   1.5154   34.286   17.404   34.286   17.404   0.0000   0.0000   5.6103   1.5154  ?   ?       ?      ? 
1 1 1  -32   13    2 o   12.401   0.8683  156.463   21.537  156.463   21.537   0.0000   0.0000   12.401   0.8683  ?   ?       ?      ? 
1 1 1  -32   13    3 f   7.6769   1.3821   63.126   20.440   63.126   20.440   0.0000   0.0000   7.6769   1.3821  ?   ?       ?      ? 
1 1 1  -32   13    4 o   2.9224   1.3500 -13.4539   18.492 -13.4539   18.492   0.0000   0.0000   2.9224   1.3500  ?   ?       ?      ? 
1 1 1  -32   13    5 o   9.3962   1.2077   91.188   22.696   91.188   22.696   0.0000   0.0000   9.3962   1.2077  ?   ?       ?      ? 
1 1 1  -32   13    6 o   7.7361   1.2681   62.019   19.621   62.019   19.621   0.0000   0.0000   7.7361   1.2681  ?   ?       ?      ? 
1 1 1  -32   13    7 o   11.314   1.0315  131.093   23.339  131.093   23.339   0.0000   0.0000   11.314   1.0315  ?   ?       ?      ? 
1 1 1  -32   13    8 o   6.1781   1.5507   41.768   19.131   41.768   19.131   0.0000   0.0000   6.1781   1.5507  ?   ?       ?      ? 
1 1 1  -32   13    9 o   8.0812   1.2461   67.666   20.140   67.666   20.140   0.0000   0.0000   8.0812   1.2461  ?   ?       ?      ? 
1 1 1  -32   13   10 o   18.686   0.6496  354.899   23.832  349.832   30.810  362.446   37.604   18.553   0.8303   18.818   0.9992 -0.2641335 1.299137 
1 1 1  -32   13   11 o   5.5598   1.1595   33.138   14.757   48.152   20.337   16.441   21.447   6.6252   1.5605   4.4943   1.7154 2.130958 2.319039 
1 1 1  -32   13   12 f   6.6074   1.1585   48.708   15.473   59.661   21.479   36.892   22.309   7.4056   1.5016   5.8091   1.7646 1.596436 2.317041 
1 1 1  -32   13   13 f   5.8640   1.1801   37.787   14.620   43.708   20.645   31.832   20.707   6.2902   1.6284   5.4378   1.7086 0.8523893 2.360276 
1 1 1  -32   13   14 o   5.8730   1.1820   38.008   14.592   41.461   20.587   34.521   20.686   6.1231   1.6457   5.6229   1.6972 0.5002251 2.364076 
1 1 1  -32   13   15 o   7.1563   1.0779   56.065   14.949   55.002   20.766   57.208   21.536   7.0892   1.5109   7.2235   1.5379 -0.1342573 2.155846 
1 1 1  -32   13   16 o   13.856   0.6703  195.724   18.504  186.591   24.895  206.998   27.659   13.505   0.9217   14.206   0.9735 -0.7008772 1.340605 
1 1 1  -32   13   17 o   4.0606   1.0811   9.6623   12.804   25.782   19.212  -3.2207   17.175   4.9597   1.6530   3.1616   1.3937 1.798043 2.162138 
1 1 1  -32   13   18 o   7.3410   1.0177   63.991   14.714   96.942   20.028   25.352   21.687   9.6905   1.0334   4.9915   1.7536 4.698923 2.035452 
1 1 1  -32   13   19 o   9.0594   0.8048   83.814   14.439   71.071   19.037  101.077   22.157   8.2593   1.1524   9.8595   1.1236 -1.600191 1.609546 
1 1 1  -32   13   20 o   12.124   0.6964  153.536   16.376  160.521   21.068  142.874   26.029   12.527   0.8409   11.721   1.1103 0.8057261 1.392793 
1 1 1  -32   13   21 o   12.011   0.6963  149.607   16.374  152.305   21.231  145.646   25.721   12.186   0.8711   11.835   1.0866 0.3511696 1.392693 
1 1 1  -32   13   22 o   22.198   0.6177  516.381   26.105  543.698   32.841  469.493   43.025   23.111   0.7105   21.285   1.0107 1.826212 1.235464 
1 1 1  -32   13   23 o   12.587   0.7669  166.661   19.141  151.389   28.016  180.031   26.213   12.000   1.1674   13.174   0.9949 -1.174404 1.533808 
1 1 1  -32   13   24 o   10.401   0.7705  110.221   15.486  125.645   26.066  101.806   19.253   10.899   1.1958   9.9027   0.9721 0.9961367 1.541081 
1 1 1  -32   13   25 o   3.5915   1.0013   6.4263   11.962 -15.0505   19.793   18.786   15.015   2.9350   1.3697   4.2479   1.4610 -1.312907 2.002638 
1 1 1  -32   13   26 o   2.8908   0.9207  -8.6276   11.747 -21.0176   16.934   2.8649   16.309   2.4800   1.1889   3.3015   1.4062 -0.8215191 1.841442 
1 1 1  -32   13   27 o   9.9987   0.8587  106.383   16.630  146.469   25.104   75.037   22.200   11.737   1.0694   8.2601   1.3438 3.477164 1.717406 
1 1 1  -32   13   28 o   6.4392   1.0822   48.444   13.862   59.582   20.073   38.290   19.167   7.2040   1.4435   5.6744   1.6128 1.529557 2.164401 
1 1 1  -32   13   29 o   4.8760   1.1378   27.582   13.076   21.844   18.908   32.842   18.102   4.4900   1.6303   5.2620   1.5876 -0.7720647 2.275601 
1 1 1  -32   13   30 o   3.9773   1.1493   12.276   14.778 -16.0126   31.236   20.433   16.773   3.6438   1.7070   4.3108   1.5393 -0.6669497 2.298578 
1 1 1  -32   13   31 o   3.0100   0.9458  -6.4642   11.711   9.2337   18.130 -17.7040   15.341   3.6560   1.5149   2.3640   1.1328 1.292010 1.891604 
1 1 1  -32   13   32 o   6.4373   1.0182   47.975   12.845   67.007   19.898   34.376   16.819   7.5744   1.3636   5.3003   1.5123 2.274027 2.036320 
1 1 1  -32   13   33 o   4.2093   1.0618   18.268   11.638   31.925   18.130   8.6962   15.178   5.0193   1.6013   3.3993   1.3950 1.619960 2.123686 
1 1 1  -32   14    1 o   7.8939   1.1388   64.322   17.979   64.322   17.979   0.0000   0.0000   7.8939   1.1388  ?   ?       ?      ? 
1 1 1  -32   14    2 o   7.3207   1.1888   55.456   17.405   55.456   17.405   0.0000   0.0000   7.3207   1.1888  ?   ?       ?      ? 
1 1 1  -32   14    3 o   12.778   0.9269  166.710   23.687  166.710   23.687   0.0000   0.0000   12.778   0.9269  ?   ?       ?      ? 
1 1 1  -32   14    4 o   3.1616   1.4189  -6.9811   18.636  -6.9811   18.636   0.0000   0.0000   3.1616   1.4189  ?   ?       ?      ? 
1 1 1  -32   14    5 o   6.3673   1.5870   44.609   20.138   44.609   20.138   0.0000   0.0000   6.3673   1.5870  ?   ?       ?      ? 
1 1 1  -32   14    6 o   8.0176   1.3235   67.022   21.223   67.022   21.223   0.0000   0.0000   8.0176   1.3235  ?   ?       ?      ? 
1 1 1  -32   14    7 o   5.9077   1.6159   38.356   19.643   38.356   19.643   0.0000   0.0000   5.9077   1.6159  ?   ?       ?      ? 
1 1 1  -32   14    8 o   6.2062   1.0620   43.083   14.674   65.872   19.781   15.195   21.882   7.9666   1.2415   4.4457   1.7234 3.520920 2.123992 
1 1 1  -32   14    9 o   11.794   0.7599  143.104   17.572  143.202   22.738  142.958   27.688   11.832   0.9609   11.756   1.1776 0.7597446E-01 1.519885 
1 1 1  -32   14   10 o   13.971   0.7221  202.195   19.889  214.105   26.518  186.880   30.070   14.481   0.9156   13.461   1.1169 1.019537 1.444261 
1 1 1  -32   14   11 f   7.0405   1.0781   53.313   15.137   38.889   20.839   69.424   22.024   5.9360   1.6798   8.1449   1.3520 -2.208869 2.156294 
1 1 1  -32   14   12 o   6.7056   1.1419   49.755   15.132   50.634   21.193   48.840   21.614   6.7731   1.5915   6.6380   1.6381 0.1350284 2.283862 
1 1 1  -32   14   13 o   12.730   0.7110  167.102   17.981  173.951   24.396  158.956   26.606   13.039   0.9355   12.421   1.0710 0.6182470 1.422072 
1 1 1  -32   14   14 o   9.2386   0.8653   88.961   15.942   90.645   21.873   87.053   23.284   9.3475   1.1700   9.1296   1.2752 0.2179422 1.730576 
1 1 1  -32   14   15 o   15.963   0.6501  258.585   20.530  245.498   26.853  276.996   31.850   15.503   0.8661   16.424   0.9696 -0.9208536 1.300103 
1 1 1  -32   14   16 o   7.9372   0.9732   67.673   15.051   70.840   20.756   64.160   21.858   8.2220   1.2622   7.6523   1.4817 0.5697184 1.946456 
1 1 1  -32   14   17 o   11.298   0.9192  137.264   19.822  123.168   32.242  145.830   25.133   10.727   1.5029   11.870   1.0587 -1.143699 1.838324 
1 1 1  -32   14   18 o   6.1568   1.1090   45.004   15.793   11.653   25.711   65.212   20.014   4.4391   1.8179   7.8745   1.2708 -3.435404 2.218037 
1 1 1  -32   14   19 o   6.1152   1.1701   40.562   14.835   56.018   22.792   29.201   19.541   7.0519   1.6460   5.1786   1.6635 1.873301 2.340218 
1 1 1  -32   14   20 o   3.6894   1.0455   7.6902   12.135   14.768   16.255  -1.2203   18.239   4.0533   1.5049   3.3256   1.4518 0.7276378 2.091082 
1 1 1  -32   14   21 o   6.1262   1.0510   41.263   12.685   35.716   16.773   48.674   19.387   5.6551   1.4696   6.5973   1.5029 -0.9421039 2.101987 
1 1 1  -32   14   22 o   3.2095   0.9270  -3.8345   11.410   16.362   15.276 -29.3179   17.159   4.0993   1.4684   2.3197   1.1319 1.779582 1.854066 
1 1 1  -32   14   23 o   14.579   0.6463  224.411   18.102  239.232   23.131  200.994   29.075   15.289   0.7565   13.869   1.0482 1.420272 1.292670 
1 1 1  -32   14   24 o   11.577   0.7931  140.896   18.283  147.446   27.382  135.626   24.561   11.797   1.1605   11.357   1.0813 0.4406862 1.586198 
1 1 1  -32   14   25 o   11.666   0.7975  143.698   18.483  168.204   27.209  122.701   25.186   12.613   1.0786   10.718   1.1749 1.894286 1.594919 
1 1 1  -32   14   26 o   5.4161   1.1885   34.339   14.333   41.357   20.872   28.076   19.718   5.8794   1.6870   4.9528   1.6747 0.9265909 2.377073 
1 1 1  -32   14   27 o   10.655   0.7710  122.220   15.781  117.547   25.820  125.007   19.938   10.389   1.2427   10.921   0.9128 -0.5323448 1.541921 
1 1 1  -32   14   28 o   8.2329   0.9958   84.701   14.392   53.077   23.765  103.017   18.086   6.5633   1.7700   9.9025   0.9132 -3.339247 1.991655 
1 1 1  -32   14   29 o   4.4377   1.0947   22.413   12.127   15.003   20.137   26.630   15.191   4.1009   1.6339   4.7745   1.4574 -0.6735721 2.189438 
1 1 1  -32   14   30 o   8.2538   1.1715   77.687   16.051   93.259   34.146   73.270   18.186   8.3109   2.0637   8.1967   1.1093 0.1142054 2.342982 
1 1 1  -32   14   31 o   6.4148   1.0288   48.218   12.700   55.942   20.191   43.162   16.336   6.7909   1.5241   6.0388   1.3824 0.7520971 2.057655 
1 1 1  -32   14   32 o   9.0650   0.7587   90.909   13.634   85.218   20.172   95.695   18.499   8.7372   1.1544   9.3929   0.9848 -0.6557360 1.517336 
1 1 1  -32   15    1 o   9.2890   1.0624   88.863   19.737   88.863   19.737   0.0000   0.0000   9.2890   1.0624  ?   ?       ?      ? 
1 1 1  -32   15    2 f   4.1239   1.4912   15.618   15.794   15.618   15.794   0.0000   0.0000   4.1239   1.4912  ?   ?       ?      ? 
1 1 1  -32   15    3 o   4.3757   1.5529   18.303   17.045   18.303   17.045   0.0000   0.0000   4.3757   1.5529  ?   ?       ?      ? 
1 1 1  -32   15    4 f   9.2605   1.1560   88.720   21.410   88.720   21.410   0.0000   0.0000   9.2605   1.1560  ?   ?       ?      ? 
1 1 1  -32   15    5 f   9.3910   0.9471   96.201   16.691  112.003   22.311   76.116   25.154   10.430   1.0695   8.3517   1.5634 2.078573 1.894223 
1 1 1  -32   15    6 o   7.1551   1.1060   55.465   15.366   46.225   20.588   67.088   23.090   6.4671   1.6004   7.8432   1.5269 -1.376135 2.211946 
1 1 1  -32   15    7 o   10.440   0.8743  118.652   17.317  141.221   22.838   88.121   26.562   11.740   0.9726   9.1403   1.4530 2.600134 1.748511 
1 1 1  -32   15    8 f   5.0960   1.1272   24.767   13.708   9.7597   18.365   43.644   20.597   3.9152   1.5602   6.2768   1.6272 -2.361599 2.254356 
1 1 1  -32   15    9 o   8.0222   0.9682   69.224   14.755   72.144   19.111   64.915   23.217   8.3506   1.1443   7.6938   1.5621 0.6568069 1.936399 
1 1 1  -32   15   10 f   16.757   0.6599  285.981   21.787  279.478   28.332  295.391   34.082   16.556   0.8557   16.959   1.0048 -0.4029217 1.319805 
1 1 1  -32   15   11 o   3.2104   1.0099  -5.8568   13.194 -11.8827   18.793   0.0001   18.527   2.9903   1.3740   3.4305   1.4806 -0.4401906 2.019866 
1 1 1  -32   15   12 o   4.7192   1.2768   19.249   16.257   12.542   29.364   22.213   19.522   4.7093   1.9373   4.7291   1.6636 -0.1972914E-01 2.553588 
1 1 1  -32   15   13 o   8.1687   1.1528   78.905   17.285   56.260   29.436   90.822   21.355   6.9852   2.0032   9.3522   1.1417 -2.367019 2.305681 
1 1 1  -32   15   14 o   9.5719   1.0807  101.235   18.503   93.817   32.484  104.797   22.511   9.0970   1.8484   10.047   1.1203 -0.9497356 2.161444 
1 1 1  -32   15   15 o   7.8320   1.1590   68.819   16.878   63.788   29.341   71.307   20.634   7.4196   1.9513   8.2444   1.2514 -0.8248653 2.318056 
1 1 1  -32   15   16 o   7.0544   1.2282   52.898   16.773   72.932   28.266   42.011   20.838   7.9988   1.8093   6.1100   1.6614 1.888782 2.456365 
1 1 1  -32   15   17 o   9.5853   0.8158   95.729   15.609   93.556   21.320   98.240   22.917   9.4782   1.1247   9.6924   1.1822 -0.2141895 1.631699 
1 1 1  -32   15   18 o   14.930   0.6551  230.575   19.234  236.569   25.230  222.256   29.721   15.204   0.8297   14.655   1.0140 0.5494337 1.310226 
1 1 1  -32   15   19 f   11.411   0.7105  135.135   15.811  136.124   20.299  133.610   25.212   11.510   0.8818   11.313   1.1143 0.1969757 1.421011 
1 1 1  -32   15   20 o   6.9715   0.9882   53.520   13.329   56.369   17.531   49.618   20.519   7.3152   1.1983   6.6278   1.5718 0.6874242 1.976428 
1 1 1  -32   15   21 o   5.6031   1.0707   34.210   12.206   27.699   15.831   43.752   19.165   4.9922   1.4798   6.2139   1.5479 -1.221727 2.141435 
1 1 1  -32   15   22 o   5.4703   1.0331   34.987   12.323   47.652   16.293   18.055   18.838   6.5859   1.2831   4.3548   1.6195 2.231086 2.066136 
1 1 1  -32   15   23 o   8.2056   0.9484   81.647   13.762  107.330   17.976   45.275   21.392   10.182   0.8827   6.2290   1.6790 3.953158 1.896897 
1 1 1  -32   15   24 o   4.8684   1.0205   27.719   11.254   35.732   14.430   15.274   17.982   5.6399   1.3051   4.0970   1.5691 1.542895 2.040945 
1 1 1  -32   15   25 o   10.010   0.8000  107.442   15.473  106.920   25.229  107.757   19.589   9.9007   1.2741   10.119   0.9679 -0.2183075 1.600082 
1 1 1  -32   15   26 o   4.7401   1.1252   24.713   12.233   29.771   20.255   21.809   15.348   5.0543   1.6974   4.4260   1.4776 0.6282811 2.250419 
1 1 1  -32   15   27 o   4.3446   1.1187   19.961   12.423   20.323   19.773   19.725   15.969   4.4203   1.6561   4.2688   1.5043 0.1514983 2.237355 
1 1 1  -32   15   28 o   4.4241   1.1112   20.387   12.255   29.497   19.480   14.420   15.765   4.9779   1.6646   3.8703   1.4723 1.107638 2.222305 
1 1 1  -32   15   29 o   10.830   0.8882  120.591   16.911  154.243   34.464  109.920   19.408   11.509   1.4972   10.150   0.9561 1.359840 1.776442 
1 1 1  -32   15   30 o   9.1167   1.0578   84.990   16.162  128.040   34.845   73.190   18.243   10.066   1.7968   8.1675   1.1168 1.898309 2.115551 
1 1 1  -32   15   31 o   7.6833   1.2072   66.270   15.498   95.767   33.734   58.377   17.449   8.2770   2.0488   7.0897   1.2776 1.187312 2.414469 
1 1 1  -32   15   32 o   4.6529   1.0936   27.057   11.882   24.719   18.663   28.651   15.409   4.4941   1.6216   4.8118   1.4676 -0.3177233 2.187116 
1 1 1  -32   16    1 o   14.372   0.7028  214.288   19.282  218.575   24.101  206.665   32.142   14.638   0.8233   14.106   1.1393 0.5312109 1.405592 
1 1 1  -32   16    2 o   4.3374   1.0425   16.757   12.803   31.862   16.100  -9.2320   21.118   5.3863   1.4586   3.2885   1.4899 2.097857 2.085029 
1 1 1  -32   16    3 o   4.1978   1.1171   14.629   13.186   21.576   16.986   4.0939   20.916   4.5926   1.5543   3.8029   1.6049 0.7896509 2.234151 
1 1 1  -32   16    4 o   3.1221   0.9569 -14.8598   12.713 -39.3017   17.476   12.612   18.528   2.1660   1.0732   4.0782   1.5844 -1.912180 1.913709 
1 1 1  -32   16    5 o   4.3895   1.1315   16.504   13.408   6.8048   18.898   26.334   19.026   3.7841   1.5551   4.9949   1.6441 -1.210765 2.263057 
1 1 1  -32   16    6 o   5.2203   0.9769   21.371   13.693 -12.2634   18.653   60.684   20.166   2.9605   1.3634   7.4801   1.3994 -4.519567 1.953812 
1 1 1  -32   16    7 o   6.5832   1.2448   48.910   16.620   47.774   25.365   49.765   22.001   6.4946   1.8586   6.6718   1.6564 -0.1772037 2.489599 
1 1 1  -32   16    8 o   3.9774   1.1507   7.7247   14.822  -1.0146   22.595   14.325   19.637   3.7137   1.6187   4.2410   1.6358 -0.5272901 2.301310 
1 1 1  -32   16    9 o   8.2145   1.0984   73.503   17.300   81.405   26.133   67.338   23.082   8.6023   1.5771   7.8268   1.5294 0.7755032 2.196869 
1 1 1  -32   16   10 o   10.643   0.9392  120.427   19.515  113.337   30.533  125.324   25.374   10.310   1.4807   10.976   1.1559 -0.6653337 1.878447 
1 1 1  -32   16   11 o   10.885   0.9652  127.910   20.093  114.582   32.498  136.159   25.565   10.318   1.5748   11.451   1.1163 -1.133348 1.930334 
1 1 1  -32   16   12 o   5.3533   1.2352   31.953   15.275   19.914   27.294   37.443   18.432   4.9069   1.9185   5.7997   1.5565 -0.8928313 2.470477 
1 1 1  -32   16   13 o   5.3131   1.1379   30.307   13.426   40.558   19.648   21.328   18.389   6.0187   1.6034   4.6075   1.6150 1.411168 2.275782 
1 1 1  -32   16   14 o   8.4654   0.9472   77.922   15.350   87.991   20.899   66.130   22.618   9.1905   1.1370   7.7403   1.5153 1.450207 1.894414 
1 1 1  -32   16   15 o   12.389   0.7241  161.413   17.574  176.776   23.425  141.631   26.582   13.124   0.8924   11.653   1.1405 1.471011 1.448176 
1 1 1  -32   16   16 o   5.1709   0.9030   22.253   13.021 -14.7310   18.432   59.097   18.398   2.8439   1.3254   7.4978   1.2269 -4.653850 1.806055 
1 1 1  -32   16   17 o   8.4584   0.9409   77.377   14.536   41.052   19.512  122.675   21.789   6.0320   1.5935   10.885   1.0009 -4.852764 1.881787 
1 1 1  -32   16   18 o   3.6575   1.0576   7.2332   12.276   7.0860   17.017   7.3930   17.728   3.6228   1.4807   3.6921   1.5105 -0.6930590E-01 2.115230 
1 1 1  -32   16   19 o   12.309   0.6747  155.366   16.323  149.176   21.042  164.719   25.865   12.037   0.8740   12.580   1.0280 -0.5425539 1.349373 
1 1 1  -32   16   20 o   3.2414   0.9777   1.8374   11.241   5.0601   15.200  -2.0527   16.700   3.3526   1.3880   3.1301   1.3772 0.2224801 1.955302 
1 1 1  -32   16   21 o   17.041   0.6238  304.493   20.423  317.495   25.908  283.155   33.190   17.613   0.7355   16.469   1.0076 1.144220 1.247501 
1 1 1  -32   16   22 o   6.8052   0.9565   49.104   12.724   30.285   16.578   76.085   19.850   5.1582   1.5103   8.4522   1.1743 -3.293957 1.913073 
1 1 1  -32   16   23 o   6.3158   1.0175   47.058   12.646   53.892   16.108   36.080   20.415   7.1036   1.1338   5.5280   1.6900 1.575561 2.035059 
1 1 1  -32   16   24 o   5.7226   1.0050   32.983   11.610   18.784   14.311   60.316   19.856   4.1721   1.4266   7.2732   1.4159 -3.101031 2.010005 
1 1 1  -32   16   25 o   2.6401   0.8819 -15.9283   12.242 -18.8772   17.945 -13.3613   16.743   2.6165   1.2460   2.6637   1.2485 -0.4710579E-01 1.763831 
1 1 1  -32   16   26 o   10.282   0.7563  112.753   15.188  115.067   24.271  111.263   19.471   10.296   1.1786   10.268   0.9481 0.2804470E-01 1.512649 
1 1 1  -32   16   27 o   2.9793   0.9365  -6.8037   11.241   8.4968   18.125 -16.3665   14.329   3.6497   1.5136   2.3089   1.1033 1.340791 1.873065 
1 1 1  -32   16   28 o   3.6961   1.1402   2.6052   13.208   17.644   28.446  -1.5283   14.913   4.4915   1.8822   2.9006   1.2876 1.590908 2.280500 
1 1 1  -32   16   29 o   7.1969   1.1602   72.484   15.021   45.747   31.394   80.423   17.107   5.7502   2.0988   8.6437   0.9895 -2.893537 2.320370 
1 1 1  -32   16   30 f   4.4620   1.0178   24.185   14.188 -44.0655   31.717   41.260   15.864   3.0546   1.5005   5.8693   1.3755 -2.814671 2.035553 
1 1 1  -32   16   31 o   6.0190   1.2972   45.447   14.950   58.878   32.625   41.878   16.820   6.2053   2.1525   5.8327   1.4484 0.3726292 2.594449 
1 1 1  -32   17    1 o   12.972   0.7047  169.257   17.789  155.861   22.346  192.436   29.395   12.323   0.9066   13.621   1.0791 -1.297322 1.409387 
1 1 1  -32   17    2 o   13.738   0.6986  189.692   18.379  178.392   22.631  211.579   31.495   13.203   0.8570   14.272   1.1034 -1.069083 1.397136 
1 1 1  -32   17    3 o   5.7283   1.3170   36.192   17.213   37.559   25.829   35.100   23.086   5.8215   1.9156   5.6351   1.8079 0.1863794 2.634010 
1 1 1  -32   17    4 o   7.8445   1.1327   69.364   17.313   53.980   25.685   82.174   23.438   6.8663   1.8352   8.8227   1.3283 -1.956427 2.265421 
1 1 1  -32   17    5 o   3.9380   1.1393   6.5380   14.104   16.010   22.545   0.4477   18.078   4.4796   1.7458   3.3965   1.4642 1.083171 2.278500 
1 1 1  -32   17    6 o   7.9297   1.1179   69.592   17.227   63.649   25.958   74.270   23.029   7.4877   1.7626   8.3718   1.3754 -0.8841629 2.235735 
1 1 1  -32   17    7 o   4.2956   1.1458   8.3445   14.686   32.592   22.833  -8.7659   19.180   5.4691   1.8011   3.1221   1.4167 2.347009 2.291511 
1 1 1  -32   17    8 o   6.4762   1.1112   47.306   14.255   51.730   19.183   41.849   21.303   6.8571   1.4444   6.0952   1.6891 0.7618794 2.222472 
1 1 1  -32   17    9 o   8.7289   0.8685   79.827   15.040   79.554   20.045   80.180   22.749   8.7374   1.1471   8.7203   1.3043 0.1709557E-01 1.736986 
1 1 1  -32   17   10 o   3.7130   1.0921   5.6314   13.387   6.6090   19.383   4.7398   18.510   3.7926   1.5685   3.6334   1.5201 0.1591563 2.184258 
1 1 1  -32   17   11 o   6.2324   1.0980   43.680   14.547   64.572   20.507   22.515   20.640   7.7026   1.3819   4.7622   1.7068 2.940373 2.196095 
1 1 1  -32   17   12 o   2.4823   0.8403 -24.5545   12.044 -12.0982   17.284 -36.3131   16.793   2.8187   1.3032   2.1459   1.0613 0.6728370 1.680662 
1 1 1  -32   17   13 o   6.9662   1.0475   54.957   14.524   73.603   20.062   34.422   21.053   8.3782   1.1973   5.5542   1.7192 2.824021 2.095023 
1 1 1  -32   17   14 o   5.9628   1.1207   39.644   13.649   46.882   20.068   33.414   18.619   6.4574   1.5693   5.4681   1.6004 0.9892230 2.241412 
1 1 1  -32   17   15 o   5.3482   1.0398   30.221   13.182   7.3809   18.676   52.898   18.610   3.7638   1.5463   6.9325   1.3906 -3.168714 2.079597 
1 1 1  -32   17   16 o   9.6548   0.8210  100.231   15.420  116.642   20.877   80.530   22.874   10.611   0.9838   8.6987   1.3148 1.912210 1.642091 
1 1 1  -32   17   17 o   6.0071   1.1158   40.922   13.579   39.008   18.906   42.961   19.515   5.8637   1.5776   6.1505   1.5785 -0.2868075 2.231686 
1 1 1  -32   17   18 o   10.457   0.7441  113.373   15.498  104.070   20.807  124.966   23.228   9.9838   1.0420   10.931   1.0625 -0.9473791 1.488158 
1 1 1  -32   17   19 o   9.3860   0.7687   90.460   14.259   78.702   18.529  107.535   22.329   8.6622   1.0696   10.110   1.1043 -1.447561 1.537376 
1 1 1  -32   17   20 o   15.646   0.6309  257.146   19.054  268.436   24.339  239.272   30.623   16.176   0.7523   15.117   1.0129 1.058411 1.261706 
1 1 1  -32   17   21 o   8.0055   0.8339   68.265   13.171   66.604   17.199   70.620   20.479   7.9288   1.0846   8.0821   1.2670 -0.1532688 1.667783 
1 1 1  -32   17   22 o   6.9242   0.9692   53.320   12.703   49.617   16.235   59.165   20.400   6.6707   1.2631   7.1777   1.4705 -0.5070891 1.938488 
1 1 1  -32   17   23 o   4.0222   1.0666   15.131   11.284   12.736   14.209   19.221   18.568   3.7122   1.4012   4.3323   1.6085 -0.6201489 2.133204 
1 1 1  -32   17   24 o   4.6741   1.0908   24.430   11.506   23.104   14.368   26.800   19.209   4.5138   1.4240   4.8344   1.6528 -0.3206153 2.181650 
1 1 1  -32   17   25 o   9.4639   0.7278   95.787   13.201   96.583   16.558   94.398   21.869   9.6062   0.8618   9.3216   1.1731 0.2846642 1.455613 
1 1 1  -32   17   26 o   9.5644   0.8019   97.455   14.980  109.517   24.416   90.174   18.969   9.9639   1.2252   9.1648   1.0349 0.7990885 1.603798 
1 1 1  -32   17   27 o   8.4271   0.8768   78.933   14.397   80.172   23.057   78.141   18.432   8.3810   1.3755   8.4731   1.0877 -0.9213161E-01 1.753611 
1 1 1  -32   17   28 o   3.7098   1.1440   2.8674   13.152   19.836   28.736  -1.6291   14.792   4.5470   1.8975   2.8726   1.2784 1.674411 2.287969 
1 1 1  -32   17   29 o   6.4903   1.2272   41.970   14.699   91.798   30.950   27.456   16.703   8.2600   1.9114   4.7206   1.5398 3.539396 2.454449 
1 1 1  -32   17   30 o   8.8162   1.0932   92.931   16.139   99.780   32.213   90.636   18.648   8.5422   1.9309   9.0901   1.0257 -0.5479259 2.186430 
1 1 1  -32   18    1 o   3.4499   1.0672  -1.5860   14.054  -5.6000   20.655   1.8738   19.176   3.3583   1.5014   3.5415   1.5170 -0.1831839 2.134374 
1 1 1  -32   18    2 f   4.3503   1.1048   18.157   12.685   24.858   16.292   7.8434   20.212   4.7966   1.5167   3.9039   1.6068 0.8926823 2.209543 
1 1 1  -32   18    3 o   7.1952   1.0402   58.610   14.421   67.868   18.893   45.683   22.324   8.0532   1.1730   6.3372   1.7182 1.716027 2.080385 
1 1 1  -32   18    4 o   7.1342   1.1279   57.136   15.741   66.085   22.421   48.438   22.104   7.7328   1.5039   6.5355   1.6814 1.197250 2.255811 
1 1 1  -32   18    5 o   6.9762   1.0849   54.570   15.243   35.697   21.750   72.787   21.369   5.6485   1.7473   8.3040   1.2866 -2.655554 2.169898 
1 1 1  -32   18    6 o   4.6056   1.1070   20.034   13.430   34.363   18.359   3.5400   19.697   5.5490   1.5789   3.6622   1.5521 1.886814 2.213967 
1 1 1  -32   18    7 o   6.2562   1.1152   43.486   13.997   36.352   19.003   51.946   20.694   5.6958   1.6014   6.8166   1.5526 -1.120821 2.230460 
1 1 1  -32   18    8 o   2.7343   0.9011 -14.5628   12.085 -19.4592   16.708  -9.1904   17.502   2.5282   1.2035   2.9404   1.3416 -0.4122124 1.802267 
1 1 1  -32   18    9 o   4.0524   1.0820   13.417   12.253   6.8150   17.331   20.014   17.324   3.6416   1.4921   4.4633   1.5674 -0.8216929 2.164013 
1 1 1  -32   18   10 o   3.7617   1.0904   7.2411   13.180   3.3506   19.047   10.816   18.258   3.5970   1.5254   3.9264   1.5585 -0.3293524 2.180789 
1 1 1  -32   18   11 o   5.1049   1.1294   27.567   13.662   13.655   19.364   41.356   19.277   4.1523   1.6180   6.0575   1.5761 -1.905210 2.258752 
1 1 1  -32   18   12 o   3.8035   1.0928   8.5244   13.010   9.0167   18.588   8.0517   18.215   3.8423   1.5561   3.7647   1.5346 0.7760692E-01 2.185526 
1 1 1  -32   18   13 o   8.2499   0.9078   72.199   14.973   71.145   20.813   73.329   21.556   8.1926   1.2702   8.3073   1.2974 -0.1146688 1.815677 
1 1 1  -32   18   14 o   14.178   0.6693  208.854   18.700  214.026   24.644  201.833   28.711   14.429   0.8539   13.926   1.0308 0.5033236 1.338585 
1 1 1  -32   18   15 o   4.6508   1.0447   20.275   12.674   0.3522   17.987   39.919   17.860   3.3542   1.4532   5.9473   1.5014 -2.593107 2.089458 
1 1 1  -32   18   16 o   4.6271   0.9499   16.633   12.599 -15.9668   18.147   46.970   17.506   2.7595   1.2954   6.4946   1.3898 -3.735083 1.899890 
1 1 1  -32   18   17 o   4.5848   1.1186   22.106   12.551   18.003   17.747   26.211   17.751   4.2977   1.5766   4.8719   1.5873 -0.5741792 2.237238 
1 1 1  -32   18   18 o   5.5883   1.1052   35.739   12.883   31.368   17.882   40.456   18.576   5.2440   1.5769   5.9327   1.5489 -0.6887703 2.210395 
1 1 1  -32   18   19 o   6.8174   0.9753   51.245   12.763   43.056   16.818   62.365   19.599   6.1642   1.3966   7.4707   1.3619 -1.306512 1.950679 
1 1 1  -32   18   20 o   7.4860   0.9202   63.082   13.059   68.155   17.070   55.923   20.278   8.0118   1.0653   6.9603   1.5009 1.051539 1.840493 
1 1 1  -32   18   21 o   6.2625   0.9694   42.593   12.270   25.959   16.149   65.311   18.873   4.7635   1.5104   7.7616   1.2158 -2.998071 1.938897 
1 1 1  -32   18   22 o   4.1978   1.0647   16.930   11.531   9.6849   15.161   26.870   17.759   3.5631   1.4183   4.8325   1.5883 -1.269377 2.129385 
1 1 1  -32   18   23 o   6.8875   0.8938   50.489   11.850   41.140   15.059   65.689   19.202   6.0242   1.2888   7.7509   1.2387 -1.726709 1.787596 
1 1 1  -32   18   24 o   10.731   0.6931  121.889   14.171  120.866   17.567  123.795   23.977   10.763   0.8160   10.698   1.1206 0.6525803E-01 1.386282 
1 1 1  -32   18   25 o   7.1210   0.8873   56.718   11.959   55.754   15.169   58.301   19.440   7.1874   1.0552   7.0546   1.4269 0.1328750 1.774687 
1 1 1  -32   18   26 o   1.9210   0.6708 -24.9059   9.0958 -21.9682   11.582 -29.6344   14.694   1.8330   0.9017   2.0090   0.9934 -0.1760491 1.341607 
1 1 1  -32   18   27 f   4.1060   1.1678   16.417   13.569   8.1428   29.046   18.727   15.346   4.1180   1.8140   4.0941   1.4712 0.2389717E-01 2.335598 
1 1 1  -32   18   28 o   5.5108   1.1783   42.751   14.753   22.075   29.849   49.436   16.971   4.5814   1.9244   6.4403   1.3602 -1.858959 2.356569 
1 1 1  -32   19    1 o   8.4381   1.0348   78.234   16.992   73.293   24.687   82.682   23.423   8.0752   1.5852   8.8010   1.3307 -0.7258444 2.069664 
1 1 1  -32   19    2 o   6.5713   1.1926   49.250   15.749   54.309   23.081   44.843   21.544   6.8849   1.6890   6.2577   1.6842 0.6272125 2.385207 
1 1 1  -32   19    3 o   13.776   0.8142  196.355   22.268  230.693   33.748  169.875   29.635   14.835   1.1374   12.716   1.1653 2.119330 1.628367 
1 1 1  -32   19    4 o   3.7748   1.1756  -8.6759   15.693   16.364   29.937 -18.1641   18.428   4.8170   1.9659   2.7326   1.2898 2.084368 2.351221 
1 1 1  -32   19    5 o   5.2723   1.2983   30.513   16.660   17.819   31.062   35.640   19.739   4.9282   2.0059   5.6164   1.6490 -0.6881952 2.596700 
1 1 1  -32   19    6 o   4.0261   1.2150   6.0534   15.758   0.4363   31.051   8.0018   18.288   4.2883   1.8826   3.7638   1.5363 0.5244911 2.429918 
1 1 1  -32   19    7 o   3.8710   1.1177   8.2741   13.708   12.213   20.120   4.8618   18.727   4.1071   1.6342   3.6349   1.5254 0.4722397 2.235496 
1 1 1  -32   19    8 o   3.0759   0.9680 -12.1392   12.847   7.6858   18.951 -28.9961   17.475   3.7916   1.5577   2.3602   1.1496 1.431358 1.935953 
1 1 1  -32   19    9 o   5.9487   1.1424   40.240   14.262   50.672   20.117   29.699   20.222   6.7093   1.5328   5.1881   1.6944 1.521157 2.284800 
1 1 1  -32   19   10 o   11.483   0.7371  138.029   16.739  142.246   22.310  132.595   25.321   11.723   0.9515   11.243   1.1261 0.4805841 1.474272 
1 1 1  -32   19   11 o   6.0567   0.9933   40.025   14.086   72.792   19.859   6.8456   19.984   8.3008   1.1962   3.8127   1.5860 4.488083 1.986531 
1 1 1  -32   19   12 o   3.2929   1.0128  -0.2363   12.449  -0.4897   17.916   0.0003   17.309   3.3080   1.4417   3.2778   1.4228 0.3010058E-01 2.025553 
1 1 1  -32   19   13 f   7.7853   0.9751   66.996   14.646   78.399   20.460   55.014   20.974   8.6051   1.1889   6.9655   1.5459 1.639546 1.950209 
1 1 1  -32   19   14 o   5.3568   1.0209   31.087   12.910   7.7388   18.340   54.021   18.177   3.7275   1.5320   6.9860   1.3498 -3.258520 2.041803 
1 1 1  -32   19   15 o   7.4620   0.9820   61.900   14.222   71.445   19.877   51.886   20.359   8.1859   1.2141   6.7382   1.5438 1.447698 1.964015 
1 1 1  -32   19   16 o   6.5118   1.0390   48.423   13.696   62.711   19.156   33.481   19.590   7.6385   1.2539   5.3851   1.6570 2.253361 2.077978 
1 1 1  -32   19   17 o   7.7970   0.9386   66.746   14.253   64.484   19.100   69.587   21.410   7.7328   1.2350   7.8612   1.4137 -0.1283708 1.877200 
1 1 1  -32   19   18 o   10.439   0.7324  113.795   15.181  101.699   20.073  129.956   23.203   9.8065   1.0235   11.071   1.0479 -1.264381 1.464805 
1 1 1  -32   19   19 o   9.9687   0.7418  106.376   14.434  109.729   18.721  101.462   22.666   10.234   0.9146   9.7031   1.1680 0.5311823 1.483507 
1 1 1  -32   19   20 o   10.801   0.7042  123.914   14.821  125.999   19.073  120.735   23.546   10.987   0.8680   10.615   1.1091 0.3720837 1.408412 
1 1 1  -32   19   21 o   6.3895   0.9908   48.457   12.450   57.347   16.261   35.861   19.356   7.3053   1.1130   5.4736   1.6394 1.831626 1.981508 
1 1 1  -32   19   22 o   5.8854   1.0466   40.125   12.177   36.216   15.886   45.692   18.959   5.5694   1.4214   6.2014   1.5365 -0.6320386 2.093149 
1 1 1  -32   19   23 o   9.9657   0.7066  106.538   13.588  107.909   17.217  104.274   22.126   10.140   0.8490   9.7913   1.1299 0.3486900 1.413274 
1 1 1  -32   19   24 o   3.8923   1.0347   13.121   10.756   6.8931   13.419   24.311   17.987   3.2216   1.3156   4.5630   1.5974 -1.341377 2.069415 
1 1 1  -32   19   25 o   3.9901   0.9811   17.155   10.599   26.328   13.609   3.0099   16.899   4.7212   1.3644   3.2589   1.4102 1.462246 1.962233 
1 1 1  -32   19   26 o   9.0518   0.8695   95.516   14.597  107.364   19.038   78.613   22.738   9.9905   0.9528   8.1131   1.4548 1.877301 1.739019 
1 1 1  -32   19   27 o   4.8841   1.1178   29.708   12.826   38.577   18.275   21.100   18.005   5.5076   1.5780   4.2607   1.5835 1.246963 2.235520 
1 1 1  -32   20    1 o   5.1300   1.1387   28.716   12.991   22.988   17.119   36.497   19.950   4.6248   1.5604   5.6352   1.6588 -1.010319 2.277351 
1 1 1  -32   20    2 o   9.5979   0.8241   96.252   15.619   90.438   20.298  104.691   24.456   9.2779   1.0939   9.9179   1.2329 -0.6399727 1.648255 
1 1 1  -32   20    3 o   8.2983   0.9575   74.373   15.146   54.001   20.443   99.163   22.551   6.9096   1.5206   9.6870   1.1640 -2.777414 1.914916 
1 1 1  -32   20    4 o   5.1080   1.1802   28.179   14.266   38.457   20.587   18.685   19.786   5.7810   1.6803   4.4351   1.6577 1.345868 2.360360 
1 1 1  -32   20    5 o   14.573   0.6981  221.365   20.207  224.682   27.184  217.270   30.208   14.731   0.9227   14.415   1.0478 0.3162079 1.396168 
1 1 1  -32   20    6 o   4.1174   1.2066   10.160   15.375   4.3888   28.632   12.499   18.226   4.2465   1.8366   3.9884   1.5653 0.2580450 2.413182 
1 1 1  -32   20    7 o   6.0461   1.2892   32.064   16.957   75.112   31.311   14.198   20.171   7.8997   1.9844   4.1924   1.6463 3.707281 2.578403 
1 1 1  -32   20    8 o   8.8368   1.1111   78.642   18.420  145.923   31.113   42.335   22.856   11.649   1.3355   6.0246   1.7760 5.624376 2.222104 
1 1 1  -32   20    9 o   4.0214   1.1548   10.711   14.589  -5.0277   26.733   17.387   17.410   3.7985   1.7024   4.2444   1.5609 -0.4459236 2.309664 
1 1 1  -32   20   10 o   6.3429   1.3047   46.136   16.611   51.826   30.037   43.629   19.937   6.5307   2.0587   6.1552   1.6035 0.3754306 2.609500 
1 1 1  -32   20   11 o   4.1599   1.1973   10.126   14.706   20.066   26.252   5.5805   17.752   4.7540   1.8745   3.5658   1.4900 1.188247 2.394579 
1 1 1  -32   20   12 o   11.388   0.8217  135.413   17.266  144.161   31.402  131.622   20.671   11.521   1.3628   11.255   0.9183 0.2661638 1.643331 
1 1 1  -32   20   13 o   20.569   0.5425  434.904   22.308  451.176   31.953  419.430   31.158   20.947   0.7627   20.190   0.7716 0.7569027 1.084932 
1 1 1  -32   20   14 o   6.1755   1.0274   43.147   12.378   48.109   19.008   39.492   16.311   6.4631   1.4995   5.8878   1.4048 0.5753040 2.054730 
1 1 1  -32   20   15 o   7.6111   0.9402   64.130   14.010   60.653   19.540   67.809   20.100   7.3274   1.3841   7.8947   1.2730 -0.5673122 1.880457 
1 1 1  -32   20   16 o   4.7704   1.1368   25.763   12.822   25.444   17.452   26.137   18.900   4.7369   1.5753   4.8038   1.6395 -0.6690359E-01 2.273683 
1 1 1  -32   20   17 o   10.058   0.8088  112.936   15.475  139.975   20.987   80.714   22.911   11.561   0.9077   8.5549   1.3390 3.006175 1.617663 
1 1 1  -32   20   18 o   7.7200   0.9181   66.260   13.821   67.870   18.987   64.446   20.157   7.9113   1.2000   7.5287   1.3899 0.3826280 1.836256 
1 1 1  -32   20   19 o   5.2656   1.0130   33.496   11.832   45.781   15.610   16.909   18.138   6.3758   1.2688   4.1554   1.5796 2.220382 2.026061 
1 1 1  -32   20   20 o   4.9676   1.0686   29.335   11.836   34.941   15.744   22.049   17.950   5.4685   1.4251   4.4667   1.5927 1.001839 2.137135 
1 1 1  -32   20   21 o   11.736   0.6596  141.899   15.234  124.302   19.534  169.217   24.339   10.855   0.8998   12.616   0.9646 -1.761296 1.319109 
1 1 1  -32   20   22 o   3.9546   1.0326   14.089   11.211   5.0065   14.882   26.009   17.049   3.2240   1.3568   4.6851   1.5570 -1.461083 2.065185 
1 1 1  -32   20   23 o   5.6722   1.0259   37.320   11.261   34.007   13.905   43.633   19.195   5.3979   1.3029   5.9465   1.5851 -0.5485587 2.051839 
1 1 1  -32   20   24 o   3.8883   1.0215   14.859   10.436   10.403   13.310   21.970   16.813   3.4247   1.3395   4.3520   1.5425 -0.9273515 2.042908 
1 1 1  -32   20   25 o   5.8230   0.9146   36.467   12.150   8.8626   15.938   74.765   18.773   3.4582   1.4255   8.1878   1.1464 -4.729563 1.829273 
1 1 1  -32   20   26 o   9.8703   0.8161  112.805   15.362  137.214   20.799   83.503   22.788   11.281   0.9218   8.4594   1.3469 2.821847 1.632158 
1 1 1  -32   21    1 o   8.5009   0.8577   77.201   14.398   74.136   18.791   81.561   22.409   8.3395   1.1266   8.6623   1.2935 -0.3228092 1.715302 
1 1 1  -32   21    2 o   8.3830   0.8715   74.946   14.452   70.803   18.895   80.785   22.433   8.1406   1.1605   8.6253   1.3004 -0.4846420 1.742964 
1 1 1  -32   21    3 o   2.8046   0.9157 -11.4151   12.122  -5.1654   17.258 -17.5012   17.030   3.0242   1.3606   2.5850   1.2260 0.4392276 1.831492 
1 1 1  -32   21    4 o   6.1051   1.1822   44.005   14.894   46.968   20.561   40.734   21.603   6.3407   1.6165   5.8696   1.7256 0.4710464 2.364482 
1 1 1  -32   21    5 o   4.9332   1.1832   27.206   13.911   26.339   20.459   27.952   18.972   4.8898   1.7041   4.9765   1.6419 -0.8668470E-01 2.366396 
1 1 1  -32   21    6 o   6.4128   1.1304   47.877   14.437   48.297   20.924   47.495   19.945   6.4261   1.6266   6.3994   1.5702 0.2671432E-01 2.260779 
1 1 1  -32   21    7 o   9.7268   0.8258  100.961   16.045   94.506   22.400  107.764   22.994   9.3947   1.1921   10.059   1.1430 -0.6642447 1.651549 
1 1 1  -32   21    8 f   4.9841   1.0820   25.295   13.695   47.611   19.492   3.5413   19.245   6.4138   1.5392   3.5545   1.5211 2.859383 2.163951 
1 1 1  -32   21    9 o   10.467   0.7788  116.125   16.281  109.265   22.357  123.871   23.757   10.139   1.1026   10.796   1.1002 -0.6577549 1.557612 
1 1 1  -32   21   10 f   10.543   0.8531  113.661   16.707  136.997   30.826  103.956   19.880   11.151   1.3822   9.9346   1.0005 1.216675 1.706288 
1 1 1  -32   21   11 o   4.0723   1.1775   6.8050   13.345   27.544   27.464   0.3950   15.269   5.0718   1.9399   3.0727   1.3351 1.999104 2.354938 
1 1 1  -32   21   12 o   6.1039   1.1389   48.207   14.803   24.173   28.143   57.400   17.405   4.9166   1.9402   7.2913   1.1936 -2.374745 2.277895 
1 1 1  -32   21   13 o   9.5979   0.9003  100.642   15.698  100.160   28.679  100.848   18.757   9.4056   1.5246   9.7901   0.9579 -0.3844519 1.800551 
1 1 1  -32   21   14 o   10.721   0.8091  119.755   16.210  134.827   29.164  113.016   19.500   11.072   1.3170   10.371   0.9402 0.7018309 1.618124 
1 1 1  -32   21   15 o   6.3924   1.1368   47.228   13.634   52.111   25.029   45.168   16.258   6.4768   1.8437   6.3080   1.3306 0.1688547 2.273695 
1 1 1  -32   21   16 o   4.4165   1.1406   20.764   12.553   17.206   23.470   22.189   14.857   4.3921   1.7592   4.4408   1.4524 -0.4868412E-01 2.281267 
1 1 1  -32   21   17 o   4.8632   1.1106   28.055   13.880   5.6788   23.223   40.491   17.312   3.8524   1.6601   5.8740   1.4756 -2.021549 2.221110 
1 1 1  -32   21   18 o   5.8373   0.9588   40.070   12.954   67.842   17.933   9.7707   18.732   7.9141   1.1330   3.7604   1.5472 4.153712 1.917678 
1 1 1  -32   21   19 o   9.0224   0.7909   87.687   14.210   78.963   19.124   98.443   21.234   8.5234   1.1219   9.5215   1.1151 -0.9980621 1.581750 
1 1 1  -32   21   20 o   7.3022   0.9624   62.821   13.461   75.322   18.359   48.288   19.795   8.3154   1.1039   6.2890   1.5767 2.026312 1.924765 
1 1 1  -32   21   21 f   6.4259   1.0059   48.688   12.569   44.191   17.089   53.988   18.552   6.0923   1.4275   6.7595   1.4176 -0.6672597 2.011798 
1 1 1  -32   21   22 o   5.4263   1.0506   37.115   12.045   43.828   15.550   27.046   19.044   6.1290   1.3083   4.7236   1.6442 1.405447 2.101217 
1 1 1  -32   21   23 o   5.5360   0.9910   38.333   10.981   42.901   13.872   30.667   17.971   6.1234   1.1755   4.9486   1.5959 1.174746 1.982063 
1 1 1  -32   21   24 o   6.7169   0.9152   47.814   11.751   30.248   14.567   80.550   19.885   4.9762   1.4031   8.4576   1.1756 -3.481392 1.830494 
1 1 1  -32   22    1 o   6.9603   1.0398   56.273   13.829   57.842   17.999   54.012   21.606   7.1802   1.3013   6.7403   1.6223 0.4399152 2.079691 
1 1 1  -32   22    2 f   4.2169   1.0637   18.282   12.187   27.051   15.522   4.1907   19.677   4.8486   1.4717   3.5852   1.5362 1.263358 2.127442 
1 1 1  -32   22    3 o   9.3224   0.8317   92.977   15.404   79.558   20.847  109.115   22.861   8.5636   1.2172   10.081   1.1338 -1.517622 1.663466 
1 1 1  -32   22    4 o   6.1569   1.1113   45.760   14.678   64.616   20.287   25.045   21.263   7.5438   1.3960   4.7701   1.7294 2.773649 2.222502 
1 1 1  -32   22    5 o   8.1011   0.9889   74.495   15.346   92.243   21.789   57.027   21.617   9.2447   1.1785   6.9575   1.5884 2.287160 1.977851 
1 1 1  -32   22    6 o   3.0678   0.9595  -4.5415   12.255 -18.7078   18.615   6.2958   16.281   2.6867   1.2764   3.4489   1.4329 -0.7622054 1.918933 
1 1 1  -32   22    7 o   4.3084   1.1045   16.935   13.128   31.040   18.990   4.0221   18.170   5.1451   1.6385   3.4716   1.4816 1.673452 2.209043 
1 1 1  -32   22    8 o   3.7527   1.0649   5.7046   12.968   22.790   19.647  -7.4868   17.263   4.5899   1.6626   2.9154   1.3310 1.674527 2.129773 
1 1 1  -32   22    9 o   4.1465   1.0633   17.331   11.992   6.1653   18.880   24.882   15.526   3.6213   1.5263   4.6717   1.4809 -1.050393 2.126631 
1 1 1  -32   22   10 o   7.1902   0.9821   64.374   13.359   33.736   20.628   86.506   17.533   5.3232   1.7091   9.0572   0.9679 -3.733948 1.964110 
1 1 1  -32   22   11 o   8.1504   0.8916   72.634   13.444  108.844   20.280   44.247   17.956   10.139   1.0001   6.1621   1.4764 3.976672 1.783225 
1 1 1  -32   22   12 o   7.8747   0.8637   67.408   13.008   87.493   19.438   51.118   17.506   9.0474   1.0743   6.7021   1.3526 2.345303 1.727334 
1 1 1  -32   22   13 o   4.3261   0.8925   8.3275   11.291   46.809   17.441 -19.4379   14.815   6.3697   1.4066   2.2825   1.0988 4.087221 1.784911 
1 1 1  -32   22   14 o   3.9067   1.0218   14.688   11.157   4.4129   17.393   21.872   14.543   3.4136   1.4530   4.3997   1.4369 -0.9861219 2.043517 
1 1 1  -32   22   15 o   3.5314   1.0128   8.3154   11.416   1.6802   16.968   13.803   15.431   3.2442   1.4085   3.8185   1.4557 -0.5743444 2.025535 
1 1 1  -32   22   16 f   6.5189   1.1526   51.116   14.165   53.281   25.786   50.180   16.952   6.4263   1.8842   6.6115   1.3281 -0.1852393 2.305200 
1 1 1  -32   22   17 o   4.3884   1.0623   4.0259   12.806   51.601   23.667 -15.6670   15.227   6.3613   1.7866   2.4156   1.1496 3.945650 2.124537 
1 1 1  -32   22   18 o   4.4206   1.1231   22.733   13.030   10.053   23.570   28.314   15.636   3.9771   1.6921   4.8641   1.4773 -0.8870304 2.246252 
1 1 1  -32   22   19 o   4.4694   1.1759   22.809   14.270   15.105   23.208   27.493   18.094   4.1694   1.7196   4.7694   1.6043 -0.5999908 2.351751 
1 1 1  -32   22   20 o   3.2116   1.0080   0.4471   12.573  -5.4752   21.688   3.4450   15.431   3.2622   1.4903   3.1610   1.3576 0.1012368 2.015987 
1 1 1  -32   22   21 o   5.2932   1.2228   35.814   14.660   40.361   23.273   32.823   18.876   5.4995   1.8187   5.0870   1.6350 0.4125452 2.445647 
1 1 1  -32   22   22 o   6.2888   1.1226   47.427   14.474   73.326   22.956   30.335   18.648   7.6942   1.5454   4.8834   1.6287 2.810809 2.245199 
1 1 1  -32   23    1 o   6.0448   1.0861   43.631   13.088   44.908   17.258   41.901   20.080   6.2138   1.4197   5.8759   1.6440 0.3378792 2.172212 
1 1 1  -32   23    2 o   5.1970   1.1185   31.621   12.615   27.556   16.776   36.909   19.138   4.8569   1.5394   5.5372   1.6231 -0.6803679 2.237002 
1 1 1  -32   23    3 o   8.0783   0.9663   73.819   15.186   68.136   21.859   79.121   21.113   7.6608   1.4802   8.4959   1.2426 -0.8351078 1.932628 
1 1 1  -32   23    4 f   8.5500   0.9568   82.719   15.798   91.402   21.819   73.152   22.903   9.1666   1.1901   7.9335   1.4984 1.233149 1.913524 
1 1 1  -32   23    5 o   9.7763   0.8502  106.436   16.084  129.537   22.189   80.858   23.348   11.042   1.0047   8.5106   1.3717 2.531400 1.700308 
1 1 1  -32   23    6 o   13.064   0.7302  184.338   18.719  199.219   24.952  165.182   28.311   13.769   0.9061   12.360   1.1453 1.408695 1.460377 
1 1 1  -32   23    7 o   7.3338   1.0476   62.701   14.817   60.253   21.470   64.928   20.474   7.1479   1.5467   7.5196   1.4133 -0.3717375 2.095158 
1 1 1  -32   23    8 o   11.766   0.7469  148.717   17.427  153.605   23.466  142.706   26.023   12.040   0.9745   11.493   1.1322 0.5475016 1.493773 
1 1 1  -32   23    9 o   4.4866   1.0169   22.221   11.828   3.5280   18.250   35.762   15.532   3.4298   1.4748   5.5435   1.4005 -2.113714 2.033828 
1 1 1  -32   23   10 o   10.487   0.6963  116.619   14.544  119.754   21.670  114.049   19.621   10.590   1.0231   10.384   0.9448 0.2067232 1.392588 
1 1 1  -32   23   11 o   3.2471   0.9839   1.7669   11.482   9.3460   17.368  -4.1181   15.304   3.6513   1.4946   2.8429   1.2800 0.8083587 1.967776 
1 1 1  -32   23   12 o   6.0672   0.9483   45.779   12.113   19.247   18.330   66.346   16.138   4.2671   1.5954   7.8673   1.0257 -3.600227 1.896623 
1 1 1  -32   23   13 o   7.2085   0.8915   58.396   12.479   58.551   18.740   58.273   16.726   7.1148   1.3666   7.3022   1.1453 -0.1874065 1.783088 
1 1 1  -32   23   14 o   5.9880   1.0040   41.266   12.020   57.804   18.325   28.778   15.924   7.0700   1.3451   4.9060   1.4910 2.164006 2.008064 
1 1 1  -32   23   15 o   6.9419   0.9078   55.053   12.111   58.753   17.911   51.937   16.437   7.1492   1.3006   6.7346   1.2669 0.4146361 1.815608 
1 1 1  -32   23   16 o   7.7697   0.8094   65.965   12.521   75.159   18.542   58.259   16.975   8.2791   1.1198   7.2604   1.1690 1.018647 1.618838 
1 1 1  -32   23   17 o   8.6486   0.7479   80.834   12.878   92.181   19.082   71.344   17.451   9.2167   1.0352   8.0805   1.0798 1.136197 1.495889 
1 1 1  -32   23   18 o   9.9979   0.6837  107.862   13.597  106.689   20.208  108.832   18.378   9.9074   1.0199   10.088   0.9109 -0.1809731 1.367406 
1 1 1  -32   23   19 o   3.4634   0.9860   9.7947   10.683   4.1272   16.216   14.141   14.200   3.2269   1.3889   3.6999   1.3997 -0.4730215 1.971900 
1 1 1  -32   23   20 o   3.3048   0.9984   5.4963   11.691   6.1830   16.337   4.7754   16.738   3.3265   1.4119   3.2832   1.4121 0.4324031E-01 1.996859 
1 1 1  -32   24    1 f   4.6756   1.2035   25.857   14.277   28.755   16.830   18.419   26.965   4.8842   1.5412   4.4670   1.8489 0.4171276 2.407013 
1 1 1  -32   24    2 o   4.5048   1.2062   18.731   13.582   12.634   15.882   35.322   26.200   3.7291   1.4619   5.2805   1.9189 -1.551462 2.412327 
1 1 1  -32   24    3 o   8.2224   1.0362   82.013   16.009  115.458   22.553   48.039   22.730   10.302   1.0945   6.1423   1.7599 4.160199 2.072497 
1 1 1  -32   24    4 o   6.7824   1.0375   55.052   14.179   75.628   20.150   34.872   19.956   8.2604   1.2197   5.3043   1.6787 2.956149 2.075000 
1 1 1  -32   24    5 o   10.703   0.7881  126.269   16.628  140.566   22.744  109.856   24.369   11.453   0.9930   9.9531   1.2242 1.499653 1.576291 
1 1 1  -32   24    6 o   3.9711   1.1138   14.409   13.193   16.179   18.776   12.682   18.542   4.0743   1.5917   3.8679   1.5585 0.2063870 2.227655 
1 1 1  -32   24    7 o   7.3280   1.0014   62.734   14.290   57.356   21.003   67.369   19.499   6.8835   1.5615   7.7725   1.2543 -0.8890305 2.002892 
1 1 1  -32   24    8 o   8.1786   0.8746   73.449   13.595   99.417   20.714   53.797   18.019   9.5655   1.0827   6.7918   1.3737 2.773681 1.749109 
1 1 1  -32   24    9 o   4.0476   0.9816   7.9731   11.932   38.486   18.268 -14.7299   15.758   5.6033   1.5683   2.4919   1.1811 3.111367 1.963271 
1 1 1  -32   24   10 o   6.6179   0.9645   49.859   12.565   64.892   18.897   37.944   16.823   7.6259   1.2390   5.6100   1.4785 2.015957 1.929005 
1 1 1  -32   24   11 o   4.4631   1.0113   23.266   11.195   9.4344   17.115   33.608   14.799   3.6004   1.4799   5.3258   1.3787 -1.725399 2.022537 
1 1 1  -32   24   12 o   3.4749   0.9699   3.2908   11.041   23.534   17.050 -11.3284   14.489   4.4815   1.5560   2.4683   1.1583 2.013193 1.939776 
1 1 1  -32   24   13 o   7.3624   0.8629   60.581   12.392   68.657   18.513   54.027   16.679   7.8668   1.1766   6.8580   1.2626 1.008775 1.725851 
1 1 1  -32   24   14 o   4.9000   1.0491   27.908   11.789   42.206   17.453   15.908   15.989   5.8865   1.4831   3.9135   1.4842 1.972964 2.098175 
1 1 1  -32   24   15 o   2.5837   0.8422  -7.1143   10.090 -12.9191   15.998  -3.2802   13.002   2.5505   1.2032   2.6169   1.1789 -0.6640053E-01 1.684439 
1 1 1  -32   24   16 o   8.8303   0.7558   86.912   13.115   77.302   19.618   94.677   17.634   8.2920   1.1829   9.3687   0.9411 -1.076698 1.511655 
1 1 1  -32   24   17 o   2.8661   0.9033  -2.0840   10.425   3.8199   15.968  -6.4708   13.764   3.1859   1.3747   2.5463   1.1721 0.6395204 1.806594 
1 1 1  -32   25    1 o   3.7223   1.4613   13.186   15.888   13.186   15.888   0.0000   0.0000   3.7223   1.4613  ?   ?       ?      ? 
1 1 1  -32   25    2 o   6.5279   1.3616   50.360   17.201   50.360   17.201   0.0000   0.0000   6.5279   1.3616  ?   ?       ?      ? 
1 1 1  -32   25    3 o   6.7572   1.5941   56.726   21.195   56.726   21.195   0.0000   0.0000   6.7572   1.5941  ?   ?       ?      ? 
1 1 1  -32   25    4 o   3.9679   1.1405   12.496   15.619   24.468   17.948 -24.8654   31.707   4.5318   1.5951   3.4041   1.6306 1.127642 2.280996 
1 1 1  -32   25    5 o   3.8526   1.1950   7.1600   16.397   9.4048   19.119   0.9151   31.889   3.6890   1.5443   4.0161   1.8240 -0.3270810 2.389982 
1 1 1  -32   25    6 o   4.0474   1.1741   14.272   15.588   21.893   18.420  -4.9564   29.259   4.3669   1.6056   3.7279   1.7134 0.6390185 2.348118 
1 1 1  -32   25    7 o   14.799   0.8029  244.415   22.059  249.538   26.964  234.048   38.357   15.318   0.8802   14.279   1.3431 1.038698 1.605824 
1 1 1  -32   25    8 o   2.8221   0.8701  -4.3213   10.581 -30.0481   17.941   9.4009   13.103   2.3066   1.1322   3.3376   1.3217 -1.030931 1.740299 
1 1 1  -32   25    9 o   2.9910   0.9440  -3.0567   11.321   5.5453   17.982  -8.7049   14.571   3.4268   1.4685   2.5552   1.1867 0.8715641 1.888015 
1 1 1  -32   25   10 o   5.0568   1.0444   28.385   12.188   50.865   18.921   12.442   15.934   6.4409   1.4972   3.6728   1.4565 2.768103 2.088835 
1 1 1  -32   25   11 o   5.4876   1.0383   36.599   11.806   47.009   17.438   27.789   16.041   6.2254   1.4305   4.7497   1.5053 1.475688 2.076601 
1 1 1  -32   25   12 o   9.9979   0.7081  109.233   14.073  106.008   20.851  111.930   19.071   9.8099   1.0628   10.186   0.9361 -0.3760672 1.416269 
1 1 1  -32   25   13 o   4.1491   1.0707   19.597   11.482   23.032   17.444   16.971   15.252   4.3768   1.5691   3.9214   1.4574 0.4554410 2.141487 
1 1 1  -32   25   14 f   7.4381   0.8482   62.348   12.586   67.431   18.613   58.066   17.084   7.7106   1.2070   7.1656   1.1921 0.5450053 1.696397 
1 1 1  -31    0    1 o   16.084   1.1245  264.510   35.768   0.0000   0.0000  264.510   35.768   16.084   1.1245   16.084   1.1245 -0.000000 0.000000 
1 1 1  -31    0    2 o   16.388   1.0760  273.939   34.918   0.0000   0.0000  273.939   34.918   16.388   1.0760   16.388   1.0760 -0.000000 0.000000 
1 1 1  -31    0    3 o   4.4351   2.1861   29.764   23.198   0.0000   0.0000   29.764   23.198   4.4351   2.1861   4.4351   2.1861 -0.000000 0.000000 
1 1 1  -31    0    4 o   16.025   1.0967  262.262   34.770   0.0000   0.0000  262.262   34.770   16.025   1.0967   16.025   1.0967 -0.000000 0.000000 
1 1 1  -31    0    5 o   17.298   1.0424  304.431   35.762   0.0000   0.0000  304.431   35.762   17.298   1.0424   17.298   1.0424 -0.000000 0.000000 
1 1 1  -31    0    6 o   41.147   1.2157  1712.94   99.850   0.0000   0.0000  1712.94   99.850   41.147   1.2157   41.147   1.2157 -0.000000 0.000000 
1 1 1  -31    0    7 o   11.809   1.2202  145.114   28.116   0.0000   0.0000  145.114   28.116   11.809   1.2202   11.809   1.2202 -0.000000 0.000000 
1 1 1  -31    0    8 o   8.0917   1.7085   74.516   24.330   0.0000   0.0000   74.516   24.330   8.0917   1.7085   8.0917   1.7085 -0.000000 0.000000 
1 1 1  -31    0    9 o   23.530   1.0040  560.238   47.053   0.0000   0.0000  560.238   47.053   23.530   1.0040   23.530   1.0040 -0.000000 0.000000 
1 1 1  -31    0   10 o   15.174   1.0355  235.035   31.090   0.0000   0.0000  235.035   31.090   15.174   1.0355   15.174   1.0355 -0.000000 0.000000 
1 1 1  -31    0   11 o   5.3343   2.0001   38.989   19.922   0.0000   0.0000   38.989   19.922   5.3343   2.0001   5.3343   2.0001 -0.000000 0.000000 
1 1 1  -31    0   12 o   10.815   1.2361  122.574   25.833   0.0000   0.0000  122.574   25.833   10.815   1.2361   10.815   1.2361 -0.000000 0.000000 
1 1 1  -31    0   13 o   11.933   1.1554  147.576   26.982   0.0000   0.0000  147.576   26.982   11.933   1.1554   11.933   1.1554 -0.000000 0.000000 
1 1 1  -31    0   14 o   24.296   0.9931  597.144   48.074   0.0000   0.0000  597.144   48.074   24.296   0.9931   24.296   0.9931 -0.000000 0.000000 
1 1 1  -31    0   15 o   13.210   1.0812  179.351   28.126   0.0000   0.0000  179.351   28.126   13.210   1.0812   13.210   1.0812 -0.000000 0.000000 
1 1 1  -31    0   16 o   18.583   0.9818  350.594   36.256   0.0000   0.0000  350.594   36.256   18.583   0.9818   18.583   0.9818 -0.000000 0.000000 
1 1 1  -31    0   17 o   6.9461   1.7747   57.600   21.313   0.0000   0.0000   57.600   21.313   6.9461   1.7747   6.9461   1.7747 -0.000000 0.000000 
1 1 1  -31    0   18 o   12.164   1.4439  156.342   33.823  156.342   33.823   0.0000   0.0000   12.164   1.4439   12.164   1.4439 -0.000000 0.000000 
1 1 1  -31    0   19 o   14.829   1.2720  227.449   37.086  227.449   37.086   0.0000   0.0000   14.829   1.2720   14.829   1.2720 -0.000000 0.000000 
1 1 1  -31    0   20 o   3.8703   2.2320   20.109   27.836   20.109   27.836   0.0000   0.0000   3.8703   2.2320   3.8703   2.2320 -0.000000 0.000000 
1 1 1  -31    0   21 o   13.740   1.1733  195.065   31.701  195.065   31.701   0.0000   0.0000   13.740   1.1733   13.740   1.1733 -0.000000 0.000000 
1 1 1  -31    0   22 o   7.7537   1.8547   70.902   24.952   70.902   24.952   0.0000   0.0000   7.7537   1.8547   7.7537   1.8547 -0.000000 0.000000 
1 1 1  -31    0   23 o   11.221   1.3029  132.854   28.212  132.854   28.212   0.0000   0.0000   11.221   1.3029   11.221   1.3029 -0.000000 0.000000 
1 1 1  -31    0   24 o   32.503   1.1090  1074.09   71.905  1074.09   71.905   0.0000   0.0000   32.503   1.1090   32.503   1.1090 -0.000000 0.000000 
1 1 1  -31    0   25 o   25.647   1.0460  669.445   53.450  669.445   53.450   0.0000   0.0000   25.647   1.0460   25.647   1.0460 -0.000000 0.000000 
1 1 1  -31    0   26 o   3.2710   1.3092   12.582   13.453   23.781   20.941   4.7140   17.554   3.9280   2.0455   2.6141   1.6345 -0.000000 0.000000 
1 1 1  -31    0   27 o   9.2232   0.9906   91.677   16.669  111.929   24.938   75.323   22.410   10.254   1.2681   8.1923   1.5221 -0.000000 0.000000 
1 1 1  -31    0   28 o   4.3607   1.3576   27.311   13.245   39.659   19.720   17.163   17.878   5.3349   1.9864   3.3864   1.8509 -0.000000 0.000000 
1 1 1  -31    0   29 o   9.9566   0.8757  105.541   16.634  116.450   24.206   95.780   22.896   10.484   1.1945   9.4291   1.2808 -0.000000 0.000000 
1 1 1  -31    0   30 o   2.9591   1.2437   9.7071   12.775   16.064   19.814   5.1853   16.711   3.3440   1.9020   2.5742   1.6030 -0.000000 0.000000 
1 1 1  -31    0   31 o   3.5401   1.2265   16.468   13.059  -4.6295   19.968   32.233   17.261   2.3549   1.5685   4.7252   1.8860 -0.000000 0.000000 
1 1 1  -31    0   32 o   2.4775   1.1023  -3.6214   12.251   15.406   18.722 -17.8706   16.202   3.2525   1.8493   1.7026   1.2001 -0.000000 0.000000 
1 1 1  -31    0   33 o   2.2689   1.0566  -3.2281   12.571 -11.7718   18.672   3.8554   17.001   2.0349   1.3997   2.5030   1.5833 -0.000000 0.000000 
1 1 1  -31    0   34 o   4.5720   0.8411   13.204   13.332 -46.7466   19.464   66.192   18.299   1.4554   1.0649   7.6886   1.3022 -0.000000 0.000000 
1 1 1  -31    0   35 o   3.0108   1.2491   12.160   13.005   6.1906   18.940   17.485   17.889   2.6937   1.6901   3.3280   1.8396 -0.000000 0.000000 
1 1 1  -31    0   36 o   3.7755   1.3592   23.480   12.909   22.105   19.450   24.563   17.258   3.6608   1.9529   3.8902   1.8910 -0.000000 0.000000 
1 1 1  -31    0   37 o   2.3842   1.0885   0.6012   12.325   8.2489   17.720  -6.5658   17.154   2.7126   1.6719   2.0558   1.3942 -0.000000 0.000000 
1 1 1  -31    0   38 f   13.561   0.7301  193.450   19.482  211.809   28.823  178.007   26.435   14.161   1.0302   12.962   1.0349 -0.000000 0.000000 
1 1 1  -31    0   39 o   3.7217   1.4601   24.075   15.418   23.799   28.165   24.192   18.423   3.7042   2.1951   3.7391   1.9261 -0.000000 0.000000 
1 1 1  -31    1    1 o   3.6825   1.1239  -3.0269   15.424 -12.2409   21.841   6.1409   21.786   3.3161   1.5074   4.0489   1.6675 -0.7328055 2.247885 
1 1 1  -31    1    2 o   19.978   0.7392  404.645   29.530  405.228   41.343  404.039   42.193   19.996   1.0338   19.960   1.0569 0.3536797E-01 1.478477 
1 1 1  -31    1    3 o   11.371   0.8957  132.571   20.183  111.858   28.463  153.517   28.623   10.456   1.3611   12.286   1.1648 -1.830490 1.791489 
1 1 1  -31    1    4 o   12.875   0.8281  168.701   21.307  175.431   30.045  161.891   30.222   13.139   1.1434   12.612   1.1982 0.5270996 1.656163 
1 1 1  -31    1    5 o   36.310   0.8121  1339.94   58.966  1308.52   83.121  1371.78   83.662   35.876   1.1584   36.744   1.1385 -0.8672714 1.624217 
1 1 1  -31    1    6 o   18.165   0.7202  334.217   26.164  334.908   37.096  333.533   36.909   18.183   1.0201   18.147   1.0170 0.3665352E-01 1.440395 
1 1 1  -31    1    7 o   32.114   0.7696  1046.54   49.429  1029.80   69.545  1063.62   70.266   31.853   1.0916   32.375   1.0852 -0.5217838 1.539249 
1 1 1  -31    1    8 o   7.2866   1.1480   57.124   16.409   44.582   23.104   69.888   23.308   6.4446   1.7482   8.1287   1.4886 -1.684123 2.296097 
1 1 1  -31    1    9 o   10.718   0.8668  117.090   18.577  114.789   26.233  119.405   26.312   10.610   1.2362   10.825   1.2153 -0.2147503 1.733543 
1 1 1  -31    1   10 o   12.161   0.8143  151.062   19.645  128.839   27.672  173.643   27.895   11.240   1.2309   13.081   1.0662 -1.840479 1.628509 
1 1 1  -31    1   11 o   5.9417   1.1925   37.378   15.081   28.391   21.233   46.526   21.424   5.3032   1.7364   6.5802   1.6351 -1.277027 2.385088 
1 1 1  -31    1   12 o   4.1158   1.1165   11.381   13.303   18.889   17.993   2.3277   19.758   4.5286   1.5967   3.7030   1.5611 0.8255389 2.233033 
1 1 1  -31    1   13 o   6.5541   1.0216   45.013   15.240   6.5096   21.526   83.701   21.578   4.0444   1.6607   9.0639   1.1903 -5.019500 2.043206 
1 1 1  -31    1   14 o   13.590   0.7481  187.511   20.311  176.663   28.596  198.557   28.853   13.188   1.0842   13.991   1.0311 -0.8037043 1.496211 
1 1 1  -31    1   15 o   20.289   0.6925  417.831   28.009  378.027   39.510  458.041   39.711   19.304   1.0234   21.274   0.9333 -1.970510 1.385069 
1 1 1  -31    1   16 o   14.141   0.7356  203.668   20.692  178.752   29.143  228.999   29.385   13.254   1.0994   15.029   0.9776 -1.774778 1.471220 
1 1 1  -31    1   17 o   14.303   1.0214  207.837   29.219  207.837   29.219   0.0000   0.0000   14.303   1.0214  ?   ?       ?      ? 
1 1 1  -31    1   18 o   3.8293   1.4616   10.880   15.568   10.880   15.568   0.0000   0.0000   3.8293   1.4616  ?   ?       ?      ? 
1 1 1  -31    1   19 o   16.569   0.8241  280.263   27.296  274.351   37.887  286.643   39.361   16.390   1.1558   16.747   1.1751 -0.3572559 1.648257 
1 1 1  -31    1   20 o   6.2255   1.3623   41.314   19.352   53.698   26.333   26.771   28.535   7.0055   1.8515   5.4455   1.9989 1.559963 2.724629 
1 1 1  -31    1   21 o   20.269   0.7495  419.368   30.341  440.027   42.617  398.133   43.206   20.788   1.0250   19.749   1.0939 1.038893 1.499084 
1 1 1  -31    1   22 o   7.3991   1.1876   59.771   17.202   53.380   24.476   66.011   24.182   6.9816   1.7549   7.8166   1.6007 -0.8349872 2.375264 
1 1 1  -31    1   23 o   11.632   0.8690  139.753   20.106  155.936   28.406  123.507   28.462   12.329   1.1520   10.935   1.3014 1.394633 1.738035 
1 1 1  -31    1   24 o   11.810   0.8792  145.828   20.269  183.073   28.867  109.613   28.465   13.363   1.0802   10.258   1.3875 3.104725 1.758381 
1 1 1  -31    1   25 o   20.650   0.6307  439.294   23.914  421.753   42.952  447.173   28.788   20.270   1.0595   21.031   0.6844 -0.7604332 1.261323 
1 1 1  -31    1   26 o   11.239   0.5675  128.454   12.744  123.557   18.148  133.218   17.901   11.023   0.8232   11.455   0.7814 -0.4323101 1.134992 
1 1 1  -31    1   27 o   2.8377   0.8683  -0.8306   9.0610  -1.1786   12.771  -0.4778   12.858   2.8142   1.2219   2.8612   1.2342 -0.4709673E-01 1.736682 
1 1 1  -31    1   28 o   3.2723   0.9302   6.0339   9.3131   5.5246   13.458   6.5020   12.901   3.2651   1.3235   3.2795   1.3074 -0.1441145E-01 1.860379 
1 1 1  -31    1   29 o   7.5406   0.7010   58.884   10.487   50.389   14.796   67.458   14.865   6.9753   1.0606   8.1060   0.9169 -1.130707 1.402020 
1 1 1  -31    1   30 o   18.649   0.4853  353.332   18.085  371.194   25.681  335.759   25.473   19.123   0.6715   18.175   0.7008 0.9476833 0.9705473 
1 1 1  -31    1   31 o   5.2454   0.8646   30.159   9.7305   13.342   13.917   46.243   13.610   3.8156   1.3967   6.6753   1.0195 -2.859724 1.729157 
1 1 1  -31    1   32 o   22.218   0.4842  502.892   21.518  502.157   30.479  503.622   30.382   22.201   0.6865   22.235   0.6832 -0.3430557E-01 0.9684942 
1 1 1  -31    1   33 o   6.6223   0.8093   47.581   10.269   35.779   14.408   59.763   14.638   5.6708   1.2984   7.5737   0.9664 -1.902987 1.618560 
1 1 1  -31    1   34 o   6.1036   0.8394   40.893   10.012   46.730   14.101   34.960   14.217   6.6389   1.0620   5.5683   1.3002 1.070603 1.678787 
1 1 1  -31    1   35 o   11.703   0.5325  141.460   12.463  142.396   17.589  140.517   17.662   11.744   0.7488   11.662   0.7572 0.8187962E-01 1.064949 
1 1 1  -31    1   36 o   7.6424   0.6966   62.455   10.475   74.675   14.815   50.241   14.812   8.4416   0.8775   6.8431   1.0822 1.598511 1.393292 
1 1 1  -31    1   37 f   2.2960   0.7498  -9.8990   8.2967 -18.0995   11.417  -0.7219   12.078   1.9186   0.9333   2.6734   1.1739 -0.7547320 1.499685 
1 1 1  -31    1   38 o   4.3250   0.9618   21.795   9.2846   22.729   13.100   20.852   13.161   4.4071   1.3548   4.2428   1.3654 0.1642442 1.923521 
1 1 1  -31    1   39 o   3.8416   0.9443   16.036   9.7040   4.6209   14.862   24.519   12.812   3.1532   1.3427   4.5300   1.3281 -1.376715 1.888573 
1 1 1  -31    2    1 o   28.131   0.7671  803.336   43.155  798.951   60.921  807.754   61.140   28.053   1.0858   28.208   1.0837 -0.1549301 1.534110 
1 1 1  -31    2    2 o   17.143   0.7444  298.120   25.510  310.299   36.158  286.050   35.995   17.496   1.0333   16.790   1.0719 0.7061291 1.488852 
1 1 1  -31    2    3 o   19.802   0.7464  397.913   29.511  426.074   41.880  370.140   41.591   20.507   1.0211   19.096   1.0890 1.410439 1.492836 
1 1 1  -31    2    4 o   14.360   0.7899  209.489   22.682  213.506   31.993  205.429   32.161   14.501   1.1031   14.219   1.1309 0.2823830 1.579808 
1 1 1  -31    2    5 o   10.081   0.9253  103.850   18.636   97.862   26.243  109.942   26.470   9.7827   1.3413   10.380   1.2750 -0.5973043 1.850635 
1 1 1  -31    2    6 o   12.660   0.8227  163.182   20.780  149.660   29.294  176.877   29.481   12.123   1.2082   13.196   1.1170 -1.073627 1.645458 
1 1 1  -31    2    7 o   4.6281   1.2150   17.623   15.010   15.304   21.098   20.000   21.359   4.4823   1.7037   4.7739   1.7329 -0.2915864 2.430088 
1 1 1  -31    2    8 o   18.077   0.7237  332.522   26.040  299.217   37.155  364.674   36.506   17.170   1.0820   18.984   0.9615 -1.814726 1.447452 
1 1 1  -31    2    9 o   12.067   0.8192  148.323   19.739  156.660   27.800  139.846   28.033   12.416   1.1195   11.718   1.1962 0.6983995 1.638320 
1 1 1  -31    2   10 o   13.081   0.7714  175.075   20.020  194.357   27.802  154.309   28.852   13.850   1.0037   12.312   1.1717 1.538220 1.542817 
1 1 1  -31    2   11 o   8.9354   0.9415   81.739   16.818   83.041   23.570   80.389   24.004   9.0115   1.3078   8.8593   1.3547 0.1521893 1.882992 
1 1 1  -31    2   12 o   15.317   0.7363  238.089   22.523  222.599   31.705  253.869   32.001   14.808   1.0706   15.826   1.0110 -1.018722 1.472510 
1 1 1  -31    2   13 o   19.823   0.6976  398.032   27.656  399.961   39.093  396.100   39.129   19.871   0.9837   19.774   0.9894 0.9761047E-01 1.395188 
1 1 1  -31    2   14 o   18.019   0.6982  328.971   25.162  326.862   35.525  331.095   35.645   17.961   0.9889   18.078   0.9859 -0.1166592 1.396421 
1 1 1  -31    2   15 o   9.6356   0.8839   95.211   16.880   80.059   23.676  110.876   24.073   8.8378   1.3395   10.433   1.1536 -1.595655 1.767779 
1 1 1  -31    2   16 o   12.858   1.0637  168.085   27.355  168.085   27.355   0.0000   0.0000   12.858   1.0637  ?   ?       ?      ? 
1 1 1  -31    2   17 o   3.7265   1.4492   9.3486   15.513   9.3486   15.513   0.0000   0.0000   3.7265   1.4492  ?   ?       ?      ? 
1 1 1  -31    2   18 o   15.864   0.7606  253.943   24.132  253.943   24.132   0.0000   0.0000   15.864   0.7606  ?   ?       ?      ? 
1 1 1  -31    2   19 o   35.715   0.7938  1288.43   56.704  1288.43   56.704   0.0000   0.0000   35.715   0.7938  ?   ?       ?      ? 
1 1 1  -31    2   20 o   6.6025   1.3102   47.065   17.627   46.176   22.292   48.547   28.795   6.5209   1.6940   6.6841   1.9991 -0.1632738 2.620303 
1 1 1  -31    2   21 o   13.578   0.8607  189.929   23.205  196.995   31.384  181.407   34.467   13.881   1.1305   13.274   1.2982 0.6067123 1.721440 
1 1 1  -31    2   22 o   4.7993   1.1476   15.902   15.619   42.165   22.000 -10.7852   22.178   6.2259   1.7130   3.3727   1.5276 2.853128 2.295233 
1 1 1  -31    2   23 o   10.340   0.9278  111.103   19.022  127.285   26.892   94.898   26.912   11.123   1.2088   9.5570   1.4080 1.566363 1.855682 
1 1 1  -31    2   24 o   11.376   0.7483  135.680   15.389  125.048   28.034  140.266   18.410   10.988   1.2757   11.765   0.7824 -0.7766666 1.496527 
1 1 1  -31    2   25 o   13.913   0.6572  192.342   16.991  211.734   30.885  183.926   20.346   14.355   1.0757   13.471   0.7552 0.8842316 1.314348 
1 1 1  -31    2   26 o   8.2695   0.8530   67.902   13.119   79.172   24.060   63.133   15.650   8.6908   1.3842   7.8481   0.9971 0.8427391 1.705926 
1 1 1  -31    2   27 o   5.6919   0.9160   35.355   10.301   44.244   14.538   26.391   14.598   6.4447   1.1710   4.9391   1.4088 1.505682 1.831962 
1 1 1  -31    2   28 o   3.1832   0.9104   5.1138   9.0356   2.5293   12.759   7.7140   12.798   3.0139   1.2616   3.3526   1.3129 -0.3386974 1.820787 
1 1 1  -31    2   29 o   3.8584   0.8851   12.088   9.1404  -2.5164   12.862   26.990   12.992   2.7438   1.2079   4.9729   1.2939 -2.229022 1.770113 
1 1 1  -31    2   30 o   8.5952   0.6428   76.431   10.868   60.242   15.206   93.339   15.540   7.6350   0.9958   9.5553   0.8131 -1.920300 1.285633 
1 1 1  -31    2   31 o   2.5729   0.8179  -4.9018   8.8043  -6.1640   12.648  -3.7153   12.263   2.5384   1.1513   2.6074   1.1619 -0.6902623E-01 1.635713 
1 1 1  -31    2   32 o   7.7185   0.6993   62.745   10.609   73.968   14.794   50.864   15.222   8.4710   0.8732   6.9659   1.0926 1.505085 1.398653 
1 1 1  -31    2   33 o   1.8715   0.6468 -20.7710   8.0353 -25.2815   11.363 -16.2599   11.364   1.7517   0.8675   1.9913   0.9596 -0.2395499 1.293576 
1 1 1  -31    2   34 o   6.1812   0.8272   42.309   9.8633   57.594   14.155   27.882   13.751   7.4085   0.9553   4.9540   1.3507 2.454514 1.654437 
1 1 1  -31    2   35 o   4.9462   0.9278   27.931   9.6257   36.462   13.541   19.215   13.686   5.7051   1.2234   4.1873   1.3952 1.517779 1.855621 
1 1 1  -31    2   36 o   3.5003   0.8996   9.6992   8.9180   20.427   12.770  -0.5142   12.460   4.2603   1.3423   2.7403   1.1980 1.519974 1.799159 
1 1 1  -31    2   37 o   5.0422   0.8959   29.480   9.5626   42.677   13.577   16.488   13.471   6.1753   1.1413   3.9091   1.3812 2.266240 1.791755 
1 1 1  -31    2   38 o   14.010   0.5304  205.017   14.833  204.242   21.611  205.708   20.396   13.966   0.7737   14.054   0.7256 -0.8818531E-01 1.060730 
1 1 1  -31    2   39 o   3.6640   0.9125   12.789   10.436 -16.5112   18.945   25.554   12.505   2.6966   1.2830   4.6315   1.2979 -1.934918 1.825014 
1 1 1  -31    3    1 o   4.5173   1.2313   14.329   15.881   19.586   22.176   8.7949   22.752   4.7884   1.7615   4.2463   1.7210 0.5421290 2.462669 
1 1 1  -31    3    2 f   11.344   0.8969  131.519   20.307  141.217   28.746  121.858   28.691   11.771   1.2211   10.918   1.3139 0.8527994 1.793745 
1 1 1  -31    3    3 o   8.5183   1.0843   76.087   18.029   69.090   25.534   83.043   25.458   8.0386   1.6437   8.9979   1.4147 -0.9592714 2.168640 
1 1 1  -31    3    4 o   18.516   0.7429  348.092   27.454  322.017   38.765  374.330   38.886   17.811   1.0883   19.222   1.0115 -1.411808 1.485727 
1 1 1  -31    3    5 o   10.710   0.9056  117.844   19.152   96.143   26.939  140.022   27.234   9.6864   1.3906   11.733   1.1606 -2.046236 1.811265 
1 1 1  -31    3    6 o   11.440   0.8873  136.206   19.646  174.683   27.772   97.660   27.797   13.123   1.0581   9.7565   1.4245 3.366615 1.774503 
1 1 1  -31    3    7 o   21.371   0.7142  462.685   30.519  461.388   42.655  464.046   43.685   21.343   0.9993   21.399   1.0207 -0.5550003E-01 1.428432 
1 1 1  -31    3    8 o   11.723   0.8476  141.292   19.590  167.808   27.663  114.616   27.746   12.858   1.0757   10.589   1.3101 2.269237 1.695158 
1 1 1  -31    3    9 o   26.233   0.7238  697.597   37.976  699.836   54.006  695.408   53.410   26.274   1.0278   26.193   1.0195 0.8040428E-01 1.447674 
1 1 1  -31    3   10 f   25.952   0.7155  682.765   37.128  663.605   52.540  701.876   52.474   25.583   1.0268   26.321   0.9968 -0.7377777 1.431082 
1 1 1  -31    3   11 o   21.744   0.7070  479.099   30.742  484.463   43.386  473.691   43.566   21.868   0.9920   21.619   1.0076 0.2489052 1.413934 
1 1 1  -31    3   12 o   20.498   0.7018  425.716   28.764  431.475   40.498  419.852   40.861   20.640   0.9810   20.355   1.0037 0.2859287 1.403536 
1 1 1  -31    3   13 o   12.350   0.7828  155.141   19.312  146.114   27.282  164.208   27.341   11.984   1.1383   12.716   1.0750 -0.7321157 1.565656 
1 1 1  -31    3   14 o   13.792   0.7285  192.867   20.086  200.922   28.758  185.194   28.067   14.075   1.0216   13.509   1.0388 0.5653219 1.457018 
1 1 1  -31    3   15 o   3.0582   1.3795  -8.5764   17.875  -8.5764   17.875   0.0000   0.0000   3.0582   1.3795  ?   ?       ?      ? 
1 1 1  -31    3   16 f   8.9650   1.0270   81.639   18.415   81.639   18.415   0.0000   0.0000   8.9650   1.0270  ?   ?       ?      ? 
1 1 1  -31    3   17 o   7.6481   1.1381   59.665   17.409   59.665   17.409   0.0000   0.0000   7.6481   1.1381  ?   ?       ?      ? 
1 1 1  -31    3   18 o   22.429   0.7193  507.161   32.265  507.161   32.265   0.0000   0.0000   22.429   0.7193  ?   ?       ?      ? 
1 1 1  -31    3   19 o   3.4458   1.3748   6.6020   14.276   6.6020   14.276   0.0000   0.0000   3.4458   1.3748  ?   ?       ?      ? 
1 1 1  -31    3   20 o   7.5508   1.7013   61.950   25.077   61.950   25.077   0.0000   0.0000   7.5508   1.7013  ?   ?       ?      ? 
1 1 1  -31    3   21 o   6.6777   1.2677   44.059   18.351   21.105   23.840   77.436   28.747   4.9232   1.8236   8.4321   1.7614 -3.508901 2.535360 
1 1 1  -31    3   22 o   5.9416   1.2643   37.867   16.370   43.845   23.192   31.932   23.109   6.3401   1.7643   5.5432   1.8113 0.7968960 2.528604 
1 1 1  -31    3   23 o   3.6977   1.1155   0.2556   14.792   7.5946   20.832  -7.2081   21.008   4.0084   1.6384   3.3869   1.5142 0.6214569 2.230926 
1 1 1  -31    3   24 o   8.6620   0.9184   82.023   13.753   71.518   25.108   86.525   16.439   8.1036   1.6059   9.2203   0.8914 -1.116662 1.836746 
1 1 1  -31    3   25 o   9.0147   0.9445   94.484   14.157   67.255   25.738  106.296   16.952   7.8035   1.6974   10.226   0.8289 -2.422461 1.889009 
1 1 1  -31    3   26 o   4.8226   1.1101   24.188   11.711   22.093   21.509   25.071   13.963   4.8190   1.7405   4.8261   1.3782 -0.7053852E-02 2.220121 
1 1 1  -31    3   27 o   3.7361   1.0230   9.6511   11.476  -7.2016   20.539   17.301   13.838   3.3174   1.4892   4.1549   1.4029 -0.8374219 2.045927 
1 1 1  -31    3   28 o   12.112   0.5369  149.499   12.983  158.533   18.258  140.259   18.465   12.491   0.7309   11.734   0.7868 0.7567186 1.073886 
1 1 1  -31    3   29 o   12.889   0.5206  169.156   13.409  175.284   18.834  162.858   19.094   13.132   0.7171   12.647   0.7549 0.4850836 1.041227 
1 1 1  -31    3   30 o   15.643   0.4980  249.357   15.530  225.884   21.944  272.908   21.980   14.892   0.7368   16.395   0.6703 -1.502563 0.9960832 
1 1 1  -31    3   31 o   3.5051   0.9219   8.8380   9.0146   1.6346   12.163   17.618   13.428   2.8829   1.2206   4.1273   1.3821 -1.244356 1.843889 
1 1 1  -31    3   32 o   3.2097   0.8969   5.9305   8.7576   0.3710   12.151   11.941   12.634   2.8005   1.2038   3.6189   1.3298 -0.8184717 1.793745 
1 1 1  -31    3   33 o   9.9286   0.5937  101.877   11.723   88.685   16.372  115.758   16.795   9.2510   0.8849   10.606   0.7917 -1.355186 1.187392 
1 1 1  -31    3   34 o   2.7294   0.8293  -0.5695   8.3946  -6.5329   11.802   5.5366   11.943   2.3928   1.0955   3.0659   1.2454 -0.6731181 1.658628 
1 1 1  -31    3   35 o   5.5119   0.8688   33.966   9.7218   21.736   13.602   46.738   13.900   4.3969   1.3853   6.6270   1.0487 -2.230053 1.737524 
1 1 1  -31    3   36 o   3.8630   0.9976   14.035   10.072   21.306   15.602   8.8401   13.188   4.3650   1.4896   3.3611   1.3275 1.003963 1.995299 
1 1 1  -31    3   37 o   11.857   0.5681  145.885   13.403  161.174   20.231  133.925   17.893   12.397   0.8160   11.317   0.7906 1.080347 1.136131 
1 1 1  -31    3   38 o   4.9419   1.1478   30.749   12.218   20.704   28.737   32.966   13.499   4.5739   1.9022   5.3098   1.2850 -0.7358360 2.295553 
1 1 1  -31    3   39 o   8.9114   1.0126   89.357   14.231  104.229   31.231   85.460   15.988   8.8978   1.8164   8.9249   0.8957 -0.2716351E-01 2.025253 
1 1 1  -31    4    1 f   4.1984   1.1228   1.9687   15.446 -25.1967   21.523   30.814   22.179   2.9052   1.3780   5.4916   1.7731 -2.586374 2.245588 
1 1 1  -31    4    2 o   5.6993   1.1143   28.990   16.267  -5.6111   22.942   63.980   23.070   3.6461   1.6088   7.7524   1.5422 -4.106240 2.228594 
1 1 1  -31    4    3 o   12.267   0.8601  154.673   20.827  182.553   29.421  126.669   29.486   13.406   1.0973   11.128   1.3248 2.278260 1.720229 
1 1 1  -31    4    4 o   11.676   0.8634  139.257   20.054  121.931   28.156  157.097   28.571   10.925   1.2886   12.428   1.1495 -1.502612 1.726803 
1 1 1  -31    4    5 o   7.9697   1.0748   67.849   16.581   53.629   24.085   80.660   22.861   7.0533   1.7223   8.8862   1.2863 -1.832896 2.149634 
1 1 1  -31    4    6 o   8.2218   1.0776   71.501   17.115   52.579   23.894   91.439   24.527   6.9840   1.7216   9.4595   1.2964 -2.475517 2.155130 
1 1 1  -31    4    7 o   11.987   0.8329  146.481   19.893  131.044   27.944  162.342   28.325   11.336   1.2326   12.638   1.1206 -1.302571 1.665839 
1 1 1  -31    4    8 o   11.968   0.8346  146.509   19.785  122.772   27.812  170.831   28.153   10.965   1.2682   12.970   1.0853 -2.005272 1.669175 
1 1 1  -31    4    9 o   13.605   0.7775  188.143   21.113  173.417   29.673  203.242   30.047   13.058   1.1362   14.151   1.0616 -1.093433 1.555003 
1 1 1  -31    4   10 o   8.6185   1.0445   79.739   16.997  107.181   24.089   52.530   23.986   10.260   1.1740   6.9776   1.7279 3.281951 2.088981 
1 1 1  -31    4   11 o   8.0183   1.0157   67.971   15.743   57.214   22.793   77.784   21.769   7.3067   1.6037   8.7299   1.2468 -1.423221 2.031382 
1 1 1  -31    4   12 o   14.513   0.7420  213.760   21.509  199.776   30.223  228.111   30.618   14.026   1.0774   14.999   1.0206 -0.9734488 1.484087 
1 1 1  -31    4   13 o   15.000   0.7315  228.399   21.928  237.566   30.914  219.117   31.108   15.308   1.0098   14.691   1.0587 0.6163254 1.463039 
1 1 1  -31    4   14 o   2.3873   1.1555 -27.1611   16.933 -27.1611   16.933   0.0000   0.0000   2.3873   1.1555  ?   ?       ?      ? 
1 1 1  -31    4   15 o   16.377   0.7624  270.487   24.972  270.487   24.972   0.0000   0.0000   16.377   0.7624  ?   ?       ?      ? 
1 1 1  -31    4   16 o   6.0605   1.3917   39.249   16.513   39.249   16.513   0.0000   0.0000   6.0605   1.3917  ?   ?       ?      ? 
1 1 1  -31    4   17 o   17.574   0.7468  311.536   26.249  311.536   26.249   0.0000   0.0000   17.574   0.7468  ?   ?       ?      ? 
1 1 1  -31    4   18 o   16.204   0.7568  264.955   24.527  264.955   24.527   0.0000   0.0000   16.204   0.7568  ?   ?       ?      ? 
1 1 1  -31    4   19 o   29.204   0.7414  860.577   43.305  860.577   43.305   0.0000   0.0000   29.204   0.7414  ?   ?       ?      ? 
1 1 1  -31    4   20 o   15.816   0.7240  252.417   22.902  252.417   22.902   0.0000   0.0000   15.816   0.7240  ?   ?       ?      ? 
1 1 1  -31    4   21 o   2.9567   0.9956 -26.5292   15.617 -28.3202   19.953 -23.6973   25.090   2.6623   1.2800   3.2511   1.5252 -0.5888374 1.991191 
1 1 1  -31    4   22 f   6.2405   1.2067   42.939   17.511   66.697   23.307   12.142   26.536   7.8719   1.5355   4.6090   1.8619 3.262890 2.413373 
1 1 1  -31    4   23 o   17.299   0.6207  294.287   20.140  332.239   36.172  277.235   24.246   18.039   1.0026   16.558   0.7322 1.481232 1.241471 
1 1 1  -31    4   24 o   12.752   0.6849  161.799   16.287  178.185   29.411  154.553   19.560   13.161   1.1173   12.343   0.7923 0.8180656 1.369744 
1 1 1  -31    4   25 o   17.595   0.6350  318.294   20.602  308.726   36.830  322.651   24.853   17.333   1.0624   17.857   0.6959 -0.5239334 1.270042 
1 1 1  -31    4   26 o   12.565   0.7254  170.592   16.279  141.985   29.324  183.336   19.573   11.681   1.2552   13.449   0.7277 -1.767606 1.450848 
1 1 1  -31    4   27 o   5.5288   1.1043   32.312   12.092   37.484   21.565   29.940   14.604   5.8176   1.7278   5.2400   1.3759 0.5775928 2.208681 
1 1 1  -31    4   28 o   3.1577   0.8720   2.3970   8.9848 -10.1344   12.599   15.366   12.817   2.3774   1.1039   3.9379   1.3501 -1.560494 1.743924 
1 1 1  -31    4   29 o   9.3040   0.6113   88.681   11.343   80.310   15.877   97.407   16.210   8.8469   0.8973   9.7610   0.8304 -0.9141035 1.222565 
1 1 1  -31    4   30 o   2.4533   0.7697 -10.0380   8.4855   4.8757   11.822 -25.8845   12.186   3.0587   1.2403   1.8479   0.9120 1.210795 1.539494 
1 1 1  -31    4   31 o   20.992   0.4844  449.071   20.305  475.173   28.614  422.597   28.817   21.620   0.6618   20.365   0.7075 1.254923 0.9687645 
1 1 1  -31    4   32 o   8.0373   0.7587   66.751   11.549   92.566   17.717   47.679   15.228   9.4489   0.9375   6.6257   1.1931 2.823209 1.517347 
1 1 1  -31    4   33 o   5.2555   0.9665   31.008   10.241   33.859   15.083   28.570   13.950   5.4733   1.3786   5.0376   1.3550 0.4357591 1.933055 
1 1 1  -31    4   34 o   8.1708   0.8087   67.475   12.589   86.031   22.257   58.747   15.265   8.8930   1.2514   7.4485   1.0247 1.444501 1.617398 
1 1 1  -31    4   35 o   5.3608   1.0105   36.396   11.574   18.220   20.399   45.025   14.055   4.3289   1.6679   6.3927   1.1412 -2.063853 2.020912 
1 1 1  -31    4   36 o   5.3925   1.0640   32.627   11.320   41.141   20.033   28.633   13.721   5.8104   1.6479   4.9747   1.3463 0.8357720 2.127906 
1 1 1  -31    4   37 o   14.585   0.7405  235.542   18.486  217.593   36.219  241.866   21.498   13.898   1.3030   15.273   0.7038 -1.374952 1.480965 
1 1 1  -31    4   38 o   13.343   0.7388  177.726   17.016  228.394   35.768  162.905   19.345   14.224   1.2573   12.461   0.7762 1.763112 1.477614 
1 1 1  -31    4   39 o   12.210   0.7708  148.540   16.273  202.074   34.447  133.160   18.463   13.223   1.3025   11.196   0.8246 2.027865 1.541554 
1 1 1  -31    5    1 o   9.0725   1.0403   86.140   18.051  110.155   26.240   64.565   24.871   10.386   1.2632   7.7589   1.6533 2.627144 2.080675 
1 1 1  -31    5    2 o   10.369   0.9064  110.133   18.747  104.759   27.075  115.081   25.982   10.116   1.3382   10.623   1.2229 -0.5069551 1.812849 
1 1 1  -31    5    3 o   13.234   0.8208  178.284   21.719  182.600   30.688  173.952   30.744   13.397   1.1453   13.070   1.1761 0.3271532 1.641622 
1 1 1  -31    5    4 o   8.5133   1.0569   75.679   17.629   73.396   24.863   77.987   24.999   8.3130   1.5525   8.7136   1.4345 -0.4005661 2.113769 
1 1 1  -31    5    5 o   11.338   0.8590  133.120   19.121  107.280   27.573  157.058   26.538   10.236   1.3468   12.439   1.0667 -2.203378 1.718095 
1 1 1  -31    5    6 o   7.9675   1.1054   67.582   16.979   61.495   23.755   73.940   24.279   7.5781   1.6166   8.3569   1.5081 -0.7787704 2.210852 
1 1 1  -31    5    7 o   15.186   0.7480  234.170   22.703  228.098   32.424  240.012   31.799   14.987   1.0817   15.384   1.0335 -0.3966455 1.496062 
1 1 1  -31    5    8 o   6.1136   1.1972   39.099   15.747   24.265   21.820   55.219   22.747   5.0550   1.7599   7.1723   1.6235 -2.117389 2.394423 
1 1 1  -31    5    9 o   14.217   0.7648  205.570   21.631  179.428   30.281  232.809   30.910   13.281   1.1400   15.154   1.0199 -1.872840 1.529610 
1 1 1  -31    5   10 o   11.415   0.8296  132.602   18.925  125.422   26.452  140.130   27.086   11.095   1.1921   11.734   1.1542 -0.6393051 1.659259 
1 1 1  -31    5   11 o   22.121   0.7015  495.697   31.029  492.505   43.350  499.051   44.433   22.051   0.9830   22.191   1.0011 -0.1407604 1.403028 
1 1 1  -31    5   12 o   19.753   0.6981  396.672   27.468  359.083   39.102  433.288   38.593   18.812   1.0393   20.694   0.9325 -1.881691 1.396264 
1 1 1  -31    5   13 o   23.161   0.9896  543.701   45.840  543.701   45.840   0.0000   0.0000   23.161   0.9896  ?   ?       ?      ? 
1 1 1  -31    5   14 o   23.746   0.7342  568.253   34.867  568.253   34.867   0.0000   0.0000   23.746   0.7342  ?   ?       ?      ? 
1 1 1  -31    5   15 o   11.532   0.8779  134.541   20.248  134.541   20.248   0.0000   0.0000   11.532   0.8779  ?   ?       ?      ? 
1 1 1  -31    5   16 o   24.331   0.7312  596.916   35.580  596.916   35.580   0.0000   0.0000   24.331   0.7312  ?   ?       ?      ? 
1 1 1  -31    5   17 o   4.4357   1.4990   19.199   15.798   19.199   15.798   0.0000   0.0000   4.4357   1.4990  ?   ?       ?      ? 
1 1 1  -31    5   18 o   20.793   0.7228  436.002   30.057  436.002   30.057   0.0000   0.0000   20.793   0.7228  ?   ?       ?      ? 
1 1 1  -31    5   19 o   4.8820   1.4268   25.160   14.808   25.160   14.808   0.0000   0.0000   4.8820   1.4268  ?   ?       ?      ? 
1 1 1  -31    5   20 o   6.9674   1.0965   49.570   15.280   49.570   15.280   0.0000   0.0000   6.9674   1.0965  ?   ?       ?      ? 
1 1 1  -31    5   21 o   6.4304   1.2113   43.748   15.007   43.748   15.007   0.0000   0.0000   6.4304   1.2113  ?   ?       ?      ? 
1 1 1  -31    5   22 o   16.353   0.6383  263.473   19.798  297.580   34.771  247.112   24.082   17.078   1.0180   15.629   0.7704 1.448732 1.276678 
1 1 1  -31    5   23 o   5.0853   1.1400   23.982   12.333   38.073   22.346   17.810   14.789   5.9130   1.7594   4.2576   1.4503 1.655467 2.280048 
1 1 1  -31    5   24 o   8.5615   0.8937   76.926   13.575   77.179   24.790   76.817   16.223   8.4473   1.5234   8.6757   0.9350 -0.2283583 1.787447 
1 1 1  -31    5   25 o   11.359   0.7211  129.344   15.343  141.062   27.404  123.994   18.517   11.678   1.1733   11.039   0.8387 0.6394920 1.442210 
1 1 1  -31    5   26 o   10.561   0.7706  117.645   14.721  108.443   26.760  121.639   17.629   10.185   1.3137   10.936   0.8060 -0.7509613 1.541240 
1 1 1  -31    5   27 o   8.2243   0.8574   66.033   13.513   87.028   23.620   55.819   16.475   9.1099   1.2964   7.3386   1.1225 1.771324 1.714812 
1 1 1  -31    5   28 o   23.055   0.6147  538.650   26.529  559.995   46.939  528.633   32.157   23.296   1.0075   22.815   0.7047 0.4809513 1.229492 
1 1 1  -31    5   29 o   25.282   0.5108  649.502   25.755  718.306   37.076  585.339   35.804   26.589   0.6972   23.974   0.7467 2.614607 1.021603 
1 1 1  -31    5   30 o   8.2999   0.9299   80.407   13.083   59.454   23.504   89.813   15.747   7.2402   1.6588   9.3597   0.8412 -2.119483 1.859900 
1 1 1  -31    5   31 o   12.201   0.6723  149.518   15.532  168.529   27.322  140.441   18.880   12.699   1.0758   11.703   0.8066 0.9953756 1.344574 
1 1 1  -31    5   32 o   3.3542   0.9916   3.4698   10.329   9.9109   18.800   0.6852   12.361   3.8724   1.5662   2.8360   1.2165 1.036371 1.983105 
1 1 1  -31    5   33 o   3.1862   0.9561   2.7623   10.238   5.2013   16.970   1.3667   12.837   3.4663   1.4532   2.9060   1.2429 0.5602405 1.912256 
1 1 1  -31    5   34 o   3.0420   0.9310  -5.5790   10.412   12.394   17.747 -15.0126   12.857   3.8841   1.5382   2.1998   1.0495 1.684290 1.862086 
1 1 1  -31    5   35 f   14.129   0.6346  205.786   16.856  219.786   29.696  199.132   20.473   14.371   1.0332   13.886   0.7372 0.4846954 1.269223 
1 1 1  -31    5   36 o   3.7153   0.8964   6.9719   9.8019   30.355   14.933 -10.7287   12.993   5.0851   1.4160   2.3454   1.0995 2.739711 1.792721 
1 1 1  -31    5   37 o   10.580   0.6517  115.503   13.442  135.759   22.178  103.741   16.900   11.244   0.9862   9.9157   0.8522 1.328180 1.303378 
1 1 1  -31    5   38 o   4.9843   1.0569   29.181   10.959   36.002   18.650   25.584   13.545   5.3397   1.6115   4.6290   1.3680 0.7106400 2.113823 
1 1 1  -31    6    1 o   7.0904   1.2295   54.224   17.356   47.636   24.314   61.069   24.784   6.6467   1.7893   7.5340   1.6868 -0.8872771 2.459088 
1 1 1  -31    6    2 o   5.9839   1.2643   37.834   16.406   43.521   23.113   32.059   23.292   6.3662   1.7576   5.6016   1.8179 0.7645960 2.528596 
1 1 1  -31    6    3 o   11.156   0.8940  127.251   19.906  117.801   28.131  136.729   28.171   10.732   1.3106   11.580   1.2164 -0.8479815 1.788095 
1 1 1  -31    6    4 o   13.426   0.8131  183.694   21.787  196.580   30.741  170.690   30.882   13.908   1.1051   12.943   1.1930 0.9652519 1.626190 
1 1 1  -31    6    5 f   20.272   0.7314  416.922   29.640  432.293   41.933  401.574   41.901   20.651   1.0153   19.893   1.0531 0.7574387 1.462844 
1 1 1  -31    6    6 o   33.553   0.7871  1144.39   52.808  1121.23   74.651  1167.58   74.713   33.208   1.1240   33.898   1.1020 -0.6902084 1.574121 
1 1 1  -31    6    7 o   20.241   0.7167  415.276   28.981  440.669   41.284  390.605   40.693   20.857   0.9897   19.624   1.0368 1.232756 1.433346 
1 1 1  -31    6    8 o   8.7907   0.9982   80.237   17.118   71.870   23.732   89.311   24.714   8.2390   1.4953   9.3425   1.3227 -1.103469 1.996340 
1 1 1  -31    6    9 o   10.471   0.9427  118.096   18.096   76.160   25.923  157.954   25.272   8.4594   1.5906   12.483   1.0123 -4.023509 1.885368 
1 1 1  -31    6   10 o   10.246   0.8828  107.838   17.930  123.287   25.257   92.141   25.458   11.007   1.1474   9.4849   1.3420 1.521633 1.765649 
1 1 1  -31    6   11 o   12.127   1.1176  149.565   27.106  149.565   27.106   0.0000   0.0000   12.127   1.1176  ?   ?       ?      ? 
1 1 1  -31    6   12 o   10.980   1.1569  122.815   25.407  122.815   25.407   0.0000   0.0000   10.980   1.1569  ?   ?       ?      ? 
1 1 1  -31    6   13 o   4.4102   1.5027   18.741   15.878   18.741   15.878   0.0000   0.0000   4.4102   1.5027  ?   ?       ?      ? 
1 1 1  -31    6   14 o   8.6016   1.0341   75.178   17.789   75.178   17.789   0.0000   0.0000   8.6016   1.0341  ?   ?       ?      ? 
1 1 1  -31    6   15 o   15.571   0.7715  244.693   24.026  244.693   24.026   0.0000   0.0000   15.571   0.7715  ?   ?       ?      ? 
1 1 1  -31    6   16 o   3.5520   1.4272   6.5732   15.500   6.5732   15.500   0.0000   0.0000   3.5520   1.4272  ?   ?       ?      ? 
1 1 1  -31    6   17 f   28.114   0.7438  797.403   41.822  797.403   41.822   0.0000   0.0000   28.114   0.7438  ?   ?       ?      ? 
1 1 1  -31    6   18 o   9.2591   0.9699   87.065   17.961   87.065   17.961   0.0000   0.0000   9.2591   0.9699  ?   ?       ?      ? 
1 1 1  -31    6   19 o   22.943   0.6967  530.816   31.971  530.816   31.971   0.0000   0.0000   22.943   0.6967  ?   ?       ?      ? 
1 1 1  -31    6   20 o   7.4316   1.0455   56.316   15.540   56.316   15.540   0.0000   0.0000   7.4316   1.0455  ?   ?       ?      ? 
1 1 1  -31    6   21 o   4.5819   1.3689   22.061   13.507   22.061   13.507   0.0000   0.0000   4.5819   1.3689  ?   ?       ?      ? 
1 1 1  -31    6   22 o   11.906   0.8013  143.686   18.952  168.374   28.591  124.337   25.311   12.812   1.1158   11.001   1.1504 1.810933 1.602633 
1 1 1  -31    6   23 o   10.250   0.8152  112.141   15.256   97.876   26.867  118.929   18.533   9.6839   1.3872   10.816   0.8568 -1.131782 1.630465 
1 1 1  -31    6   24 f   5.7257   1.1079   32.480   12.269   46.803   22.515   26.431   14.632   6.4971   1.7096   4.9543   1.4095 1.542867 2.215725 
1 1 1  -31    6   25 o   17.704   0.6264  316.219   20.611  329.241   36.978  310.350   24.825   17.903   1.0327   17.505   0.7091 0.3984699 1.252712 
1 1 1  -31    6   26 o   18.765   0.6143  359.886   21.618  357.777   37.697  360.920   26.388   18.658   1.0102   18.873   0.6991 -0.2150326 1.228537 
1 1 1  -31    6   27 o   6.3929   1.0011   48.431   12.316   30.037   21.010   58.060   15.202   5.2811   1.7272   7.5047   1.0128 -2.223538 2.002211 
1 1 1  -31    6   28 o   14.974   0.6451  229.416   17.865  232.206   32.092  228.163   21.505   14.966   1.0722   14.982   0.7177 -0.1637840E-01 1.290203 
1 1 1  -31    6   29 o   13.266   0.6821  185.580   16.602  170.685   29.446  192.521   20.102   12.781   1.1520   13.751   0.7309 -0.9706421 1.364284 
1 1 1  -31    6   30 o   5.1965   1.0501   32.110   11.895   15.849   21.376   39.403   14.316   4.3771   1.7015   6.0159   1.2313 -1.638824 2.100281 
1 1 1  -31    6   31 o   3.5321   0.9970   2.3243   10.386   20.672   18.895  -5.6197   12.433   4.5328   1.6322   2.5314   1.1454 2.001415 1.993976 
1 1 1  -31    6   32 o   4.8661   1.0521   20.927   11.203   44.254   20.054   10.342   13.508   6.1887   1.6062   3.5434   1.3593 2.645362 2.104167 
1 1 1  -31    6   33 o   10.972   0.5861  124.314   12.836  133.152   18.872  116.706   17.509   11.331   0.8327   10.612   0.8250 0.7193460 1.172167 
1 1 1  -31    6   34 o   5.6313   0.9377   35.678   10.442   44.422   15.480   28.375   14.146   6.2873   1.2747   4.9753   1.3755 1.311917 1.875341 
1 1 1  -31    6   35 o   7.3531   0.7860   59.658   11.054   50.552   16.260   67.481   15.072   6.7078   1.2582   7.9984   0.9422 -1.290606 1.571915 
1 1 1  -31    6   36 o   3.7278   1.0297   11.635   10.443   16.871   18.707   9.2652   12.586   4.1245   1.5950   3.3310   1.3026 0.7934632 2.059333 
1 1 1  -31    6   37 f   7.6019   0.8177   61.014   12.033   75.212   20.350   53.380   14.921   8.1982   1.2411   7.0055   1.0650 1.192642 1.635381 
1 1 1  -31    6   38 o   3.3492   0.9383   8.5891   10.252 -11.6674   19.246   16.615   12.114   2.8640   1.3411   3.8345   1.3125 -0.9705808 1.876540 
1 1 1  -31    7    1 o   5.2072   1.1455   21.975   15.971   50.613   22.430  -7.4739   22.746   6.8560   1.6547   3.5585   1.5844 3.297427 2.290912 
1 1 1  -31    7    2 o   11.699   0.8792  140.269   20.421  120.620   28.787  160.173   28.973   10.855   1.3260   12.544   1.1549 -1.688864 1.758432 
1 1 1  -31    7    3 o   11.575   0.8677  136.729   20.082  139.652   28.319  133.773   28.482   11.703   1.2099   11.448   1.2440 0.2552481 1.735348 
1 1 1  -31    7    4 o   8.2572   1.0936   72.356   17.505   56.883   24.806   87.705   24.706   7.2590   1.7327   9.2554   1.3347 -1.996369 2.187145 
1 1 1  -31    7    5 o   11.895   0.8494  144.427   20.104  126.475   28.154  163.106   28.719   11.128   1.2650   12.663   1.1340 -1.535196 1.698886 
1 1 1  -31    7    6 o   12.349   0.8042  155.048   19.857  158.809   28.518  151.509   27.665   12.493   1.1413   12.204   1.1334 0.2890902 1.608493 
1 1 1  -31    7    7 o   15.939   0.7536  258.342   23.975  274.744   33.744  241.621   34.070   16.460   1.0251   15.418   1.1048 1.041376 1.507126 
1 1 1  -31    7    8 o   11.279   0.8426  129.849   18.979  136.398   26.636  123.096   27.048   11.576   1.1505   10.983   1.2314 0.5929651 1.685212 
1 1 1  -31    7    9 o   12.807   0.8216  171.624   20.397  128.880   29.673  209.913   28.084   11.219   1.3224   14.395   0.9755 -3.175812 1.643247 
1 1 1  -31    7   10 o   18.721   1.0032  355.369   37.561  355.369   37.561   0.0000   0.0000   18.721   1.0032  ?   ?       ?      ? 
1 1 1  -31    7   11 o   12.669   0.8742  162.250   22.151  162.250   22.151   0.0000   0.0000   12.669   0.8742  ?   ?       ?      ? 
1 1 1  -31    7   12 o   7.3248   1.1922   54.774   17.465   54.774   17.465   0.0000   0.0000   7.3248   1.1922  ?   ?       ?      ? 
1 1 1  -31    7   13 o   13.372   0.8231  180.632   22.013  180.632   22.013   0.0000   0.0000   13.372   0.8231  ?   ?       ?      ? 
1 1 1  -31    7   14 o   8.4540   1.0488   72.686   17.734   72.686   17.734   0.0000   0.0000   8.4540   1.0488  ?   ?       ?      ? 
1 1 1  -31    7   15 o   27.946   0.7493  787.865   41.879  787.865   41.879   0.0000   0.0000   27.946   0.7493  ?   ?       ?      ? 
1 1 1  -31    7   16 o   7.9271   1.1086   64.071   17.577   64.071   17.577   0.0000   0.0000   7.9271   1.1086  ?   ?       ?      ? 
1 1 1  -31    7   17 o   13.029   1.3381  174.763   34.870  174.763   34.870   0.0000   0.0000   13.029   1.3381  ?   ?       ?      ? 
1 1 1  -31    7   18 o   7.6769   1.8219   64.571   27.554   64.571   27.554   0.0000   0.0000   7.6769   1.8219  ?   ?       ?      ? 
1 1 1  -31    7   19 o   8.7781   1.3833   79.681   24.285   79.681   24.285   0.0000   0.0000   8.7781   1.3833  ?   ?       ?      ? 
1 1 1  -31    7   20 o   8.5816   1.1224   75.369   19.264   75.369   19.264   0.0000   0.0000   8.5816   1.1224  ?   ?       ?      ? 
1 1 1  -31    7   21 o   5.9148   1.1869   36.824   14.441   44.638   23.183   31.869   18.460   6.3821   1.7595   5.4476   1.5934 0.9344883 2.373720 
1 1 1  -31    7   22 o   15.701   0.7270  251.241   22.741  263.327   33.980  241.437   30.606   16.031   1.0598   15.372   0.9955 0.6589375 1.454073 
1 1 1  -31    7   23 o   5.3121   1.1507   29.643   12.833   31.974   22.349   28.497   15.674   5.4866   1.7807   5.1376   1.4578 0.3489590 2.301361 
1 1 1  -31    7   24 o   9.9462   0.8270  107.901   14.622   88.974   26.420  116.259   17.557   9.1994   1.4360   10.693   0.8209 -1.493564 1.654067 
1 1 1  -31    7   25 o   4.1523   1.0976   14.949   11.798   11.352   21.180   16.568   14.206   4.1888   1.6735   4.1159   1.4208 0.7289886E-01 2.195240 
1 1 1  -31    7   26 o   4.0975   1.0115   15.815   11.139  -0.9064   18.981   24.600   13.758   3.4254   1.4884   4.7697   1.3699 -1.344290 2.022908 
1 1 1  -31    7   27 o   11.304   0.7261  136.549   15.004  119.764   26.393  144.563   18.237   10.693   1.2342   11.915   0.7653 -1.222352 1.452176 
1 1 1  -31    7   28 o   4.3753   1.0524   12.196   11.073   36.869   20.440   1.9462   13.174   5.7359   1.6763   3.0146   1.2730 2.721308 2.104890 
1 1 1  -31    7   29 f   4.9049   1.0102   17.805   11.311   50.164   20.220   3.0660   13.646   6.6916   1.5425   3.1183   1.3050 3.573292 2.020453 
1 1 1  -31    7   30 o   11.090   0.6000  125.961   13.254  130.639   19.786  122.154   17.850   11.266   0.8781   10.914   0.8177 0.3512850 1.199929 
1 1 1  -31    7   31 o   10.528   0.6214  114.145   12.988  133.767   18.888   96.545   17.889   11.403   0.8282   9.6537   0.9265 1.749391 1.242721 
1 1 1  -31    7   32 o   2.3002   0.7603 -18.6388   9.1218  -0.1317   13.623 -33.6814   12.282   2.9098   1.2627   1.6905   0.8473 1.219278 1.520587 
1 1 1  -31    7   33 o   3.2695   0.9216   1.1406   10.026   18.525   15.350 -11.7922   13.240   4.1858   1.4749   2.3533   1.1053 1.832551 1.843112 
1 1 1  -31    7   34 o   3.6670   0.9672   12.036   10.019   3.1476   15.311   18.694   13.251   3.2020   1.3631   4.1320   1.3726 -0.9299970 1.934490 
1 1 1  -31    7   35 o   5.5467   0.9632   35.107   10.552   40.413   16.068   31.084   13.991   5.9042   1.3847   5.1892   1.3391 0.7149954 1.926304 
1 1 1  -31    7   36 o   4.4777   1.0657   21.492   10.668   30.207   19.090   17.534   12.865   4.9810   1.6472   3.9743   1.3526 1.006724 2.131403 
1 1 1  -31    7   37 o   3.2179   0.9700   4.5598   10.364   5.2687   18.447   4.2329   12.527   3.4607   1.4853   2.9750   1.2480 0.4857280 1.940013 
1 1 1  -31    7   38 o   6.8762   0.9021   50.463   11.790   81.739   19.703   33.017   14.715   8.5408   1.1535   5.2117   1.3872 3.329136 1.804137 
1 1 1  -31    8    1 o   5.8292   1.2262   35.996   15.773   25.074   22.946   45.778   21.717   5.1426   1.8040   6.5158   1.6614 -1.373208 2.452435 
1 1 1  -31    8    2 o   20.139   0.7509  412.082   30.235  409.695   43.225  414.368   42.306   20.078   1.0764   20.201   1.0471 -0.1228657 1.501735 
1 1 1  -31    8    3 o   13.400   0.8325  186.110   21.914  155.588   32.169  212.540   29.935   12.328   1.3047   14.471   1.0343 -2.143091 1.664903 
1 1 1  -31    8    4 o   10.553   0.8830  113.629   18.620  116.863   27.020  110.704   25.695   10.693   1.2635   10.412   1.2338 0.2803583 1.765972 
1 1 1  -31    8    5 o   7.3031   1.1339   56.747   16.746   34.768   23.359   79.987   24.020   5.7748   1.8148   8.8313   1.3599 -3.056526 2.267787 
1 1 1  -31    8    6 o   23.809   0.7290  575.209   34.715  571.262   48.955  579.201   49.235   23.727   1.0316   23.892   1.0304 -0.1647186 1.458074 
1 1 1  -31    8    7 o   11.985   0.8356  147.294   19.866  167.541   27.977  126.705   28.213   12.838   1.0896   11.133   1.2671 1.705494 1.671211 
1 1 1  -31    8    8 o   12.955   1.1051  170.714   28.633  170.714   28.633   0.0000   0.0000   12.955   1.1051  ?   ?       ?      ? 
1 1 1  -31    8    9 o   9.4752   1.3532   92.142   25.644   92.142   25.644   0.0000   0.0000   9.4752   1.3532  ?   ?       ?      ? 
1 1 1  -31    8   10 o   16.187   0.7800  264.361   25.253  264.361   25.253   0.0000   0.0000   16.187   0.7800  ?   ?       ?      ? 
1 1 1  -31    8   11 o   3.8553   1.4802   10.736   16.026   10.736   16.026   0.0000   0.0000   3.8553   1.4802  ?   ?       ?      ? 
1 1 1  -31    8   12 o   6.2027   1.3642   41.030   16.463   41.030   16.463   0.0000   0.0000   6.2027   1.3642  ?   ?       ?      ? 
1 1 1  -31    8   13 o   3.8868   1.4601   11.925   15.389   11.925   15.389   0.0000   0.0000   3.8868   1.4601  ?   ?       ?      ? 
1 1 1  -31    8   14 o   3.3942   1.3920   4.4986   15.101   4.4986   15.101   0.0000   0.0000   3.3942   1.3920  ?   ?       ?      ? 
1 1 1  -31    8   15 o   13.766   1.3036  194.656   35.889  194.656   35.889   0.0000   0.0000   13.766   1.3036  ?   ?       ?      ? 
1 1 1  -31    8   16 o   13.596   1.3071  190.042   35.543  190.042   35.543   0.0000   0.0000   13.596   1.3071  ?   ?       ?      ? 
1 1 1  -31    8   17 o   8.0492   1.9068   71.319   30.225   71.319   30.225   0.0000   0.0000   8.0492   1.9068  ?   ?       ?      ? 
1 1 1  -31    8   18 o   25.909   1.0947  685.532   56.722  685.532   56.722   0.0000   0.0000   25.909   1.0947  ?   ?       ?      ? 
1 1 1  -31    8   19 o   22.912   1.0512  535.651   48.171  535.651   48.171   0.0000   0.0000   22.912   1.0512  ?   ?       ?      ? 
1 1 1  -31    8   20 o   19.390   0.7014  382.065   27.155  402.832   39.844  364.051   37.109   19.876   1.0023   18.903   0.9816 0.9735126 1.402867 
1 1 1  -31    8   21 o   19.354   0.7063  380.489   27.257  410.566   40.521  355.631   36.837   20.044   1.0108   18.664   0.9868 1.379742 1.412627 
1 1 1  -31    8   22 o   5.2248   1.1399   28.496   14.613   7.2252   22.370   44.330   19.300   4.0830   1.6865   6.3667   1.5339 -2.283703 2.279708 
1 1 1  -31    8   23 o   4.9185   1.2042   23.977   14.337   26.666   21.792   21.924   19.037   5.1213   1.7601   4.7157   1.6437 0.4056253 2.408323 
1 1 1  -31    8   24 o   10.988   0.7890  132.253   15.503  105.669   27.470  144.676   18.779   10.041   1.3678   11.934   0.7868 -1.892391 1.577986 
1 1 1  -31    8   25 o   7.9389   0.9249   65.710   13.305   70.252   23.836   63.655   16.035   8.0106   1.5438   7.8672   1.0191 0.1434402 1.849810 
1 1 1  -31    8   26 o   8.8335   0.8078   81.399   13.450   80.161   23.119   82.033   16.537   8.7247   1.3249   8.9424   0.9246 -0.2176018 1.615636 
1 1 1  -31    8   27 o   13.499   0.6819  192.198   16.771  175.920   30.070  199.548   20.205   12.988   1.1576   14.010   0.7211 -1.021916 1.363793 
1 1 1  -31    8   28 o   15.246   0.6333  235.993   17.973  246.330   32.147  231.292   21.678   15.415   1.0427   15.077   0.7189 0.3372879 1.266526 
1 1 1  -31    8   29 o   13.876   0.6625  199.464   17.144  196.448   30.101  200.913   20.858   13.718   1.0971   14.034   0.7431 -0.3154697 1.325074 
1 1 1  -31    8   30 o   13.350   0.5402  182.311   14.389  183.054   21.105  181.665   19.669   13.365   0.7896   13.335   0.7375 0.3015041E-01 1.080436 
1 1 1  -31    8   31 o   8.3635   0.6811   72.032   11.324   83.702   16.971   62.665   15.204   8.9736   0.9456   7.7535   0.9805 1.220177 1.362170 
1 1 1  -31    8   32 o   4.6916   0.9805   25.365   10.128   17.449   15.873   30.801   13.154   4.1434   1.4954   5.2398   1.2687 -1.096395 1.961096 
1 1 1  -31    8   33 o   3.4298   0.8563   6.0048   9.3393 -15.2393   13.931   23.347   12.587   2.3145   1.1009   4.5452   1.3118 -2.230667 1.712524 
1 1 1  -31    8   34 o   6.4146   0.8406   45.557   10.334   47.447   15.537   44.057   13.839   6.5099   1.2386   6.3193   1.1368 0.1905718 1.681188 
1 1 1  -31    8   35 o   14.817   0.5510  228.667   16.129  227.993   24.764  229.164   21.255   14.752   0.8394   14.883   0.7140 -0.1318054 1.102009 
1 1 1  -31    8   36 o   5.5834   0.9669   39.597   11.033   23.968   19.205   47.296   13.479   4.5451   1.6442   6.6218   1.0178 -2.076709 1.933740 
1 1 1  -31    8   37 o   9.1405   0.7134   91.140   12.644   88.395   20.265   92.890   16.179   8.9322   1.1344   9.3489   0.8653 -0.4167395 1.426752 
1 1 1  -31    8   38 o   7.1339   0.9039   56.987   12.199   67.922   20.495   50.987   15.181   7.5090   1.4166   6.7588   1.1231 0.7502337 1.807792 
1 1 1  -31    9    1 o   7.7075   1.6431   63.975   24.555   63.975   24.555   0.0000   0.0000   7.7075   1.6431  ?   ?       ?      ? 
1 1 1  -31    9    2 o   3.8944   1.6248   4.3101   21.063   4.3101   21.063   0.0000   0.0000   3.8944   1.6248  ?   ?       ?      ? 
1 1 1  -31    9    3 o   3.1102   1.4241 -12.8383   19.955 -12.8383   19.955   0.0000   0.0000   3.1102   1.4241  ?   ?       ?      ? 
1 1 1  -31    9    4 o   4.1316   1.6591   9.2960   20.935   9.2960   20.935   0.0000   0.0000   4.1316   1.6591  ?   ?       ?      ? 
1 1 1  -31    9    5 o   8.7020   1.4109   77.950   24.555   77.950   24.555   0.0000   0.0000   8.7020   1.4109  ?   ?       ?      ? 
1 1 1  -31    9    6 o   13.120   1.1291  175.394   29.628  175.394   29.628   0.0000   0.0000   13.120   1.1291  ?   ?       ?      ? 
1 1 1  -31    9    7 o   14.181   0.8425  211.656   23.128  250.557   31.225  164.373   34.424   15.714   0.9935   12.648   1.3609 3.066364 1.684993 
1 1 1  -31    9    8 o   28.120   0.6631  789.453   34.921  768.397   42.250  834.853   62.040   27.599   0.7654   28.642   1.0830 -1.043674 1.326203 
1 1 1  -31    9    9 o   8.2708   1.0129   73.566   14.974   76.717   18.134   66.813   26.548   8.6871   1.0437   7.8544   1.7362 0.8326688 2.025738 
1 1 1  -31    9   10 o   10.970   0.8351  124.882   17.171  128.905   21.118  117.032   29.495   11.278   0.9363   10.662   1.3832 0.6155806 1.670263 
1 1 1  -31    9   11 o   19.614   0.7244  409.697   26.401  451.430   32.923  334.508   44.191   21.147   0.7784   18.081   1.2220 3.066692 1.448898 
1 1 1  -31    9   12 o   14.486   0.9229  212.630   26.738  212.630   26.738   0.0000   0.0000   14.486   0.9229  ?   ?       ?      ? 
1 1 1  -31    9   13 o   8.7800   1.2336   78.949   21.662   78.949   21.662   0.0000   0.0000   8.7800   1.2336  ?   ?       ?      ? 
1 1 1  -31    9   14 o   19.109   1.1451  372.887   43.762  372.887   43.762   0.0000   0.0000   19.109   1.1451  ?   ?       ?      ? 
1 1 1  -31    9   15 o   5.0618   1.9481   19.836   27.804   19.836   27.804   0.0000   0.0000   5.0618   1.9481  ?   ?       ?      ? 
1 1 1  -31    9   16 o   7.6094   1.8409   63.541   27.713   63.541   27.713   0.0000   0.0000   7.6094   1.8409  ?   ?       ?      ? 
1 1 1  -31    9   17 o   6.3976   2.0128   44.002   28.727   44.002   28.727   0.0000   0.0000   6.3976   2.0128  ?   ?       ?      ? 
1 1 1  -31    9   18 o   9.4000   1.5032   92.044   28.259   92.044   28.259   0.0000   0.0000   9.4000   1.5032  ?   ?       ?      ? 
1 1 1  -31    9   19 o   8.5453   1.0164   75.615   16.751   96.697   25.461   59.525   22.243   9.6716   1.3163   7.4191   1.5491 2.252519 2.032770 
1 1 1  -31    9   20 o   4.0998   1.1370   11.318   13.720   6.3815   20.187   15.554   18.703   3.8944   1.6047   4.3052   1.6111 -0.4108498 2.273940 
1 1 1  -31    9   21 o   12.112   0.6869  151.601   16.293  159.713   21.359  140.311   25.197   12.534   0.8520   11.691   1.0777 0.8432217 1.373798 
1 1 1  -31    9   22 o   8.6808   0.8203   76.980   14.081   72.581   18.374   83.241   21.920   8.3987   1.0938   8.9629   1.2228 -0.5641966 1.640657 
1 1 1  -31    9   23 o   8.3970   0.8433   72.681   13.986   70.741   18.290   75.411   21.703   8.2837   1.1040   8.5102   1.2751 -0.2265224 1.686597 
1 1 1  -31    9   24 o   4.0371   1.0608   8.6537   13.149 -11.3913   18.982   27.144   18.231   3.0273   1.3872   5.0469   1.6053 -2.019574 2.121610 
1 1 1  -31    9   25 o   2.9462   0.9407  -6.1372   10.908  -5.0437   19.573  -6.6299   13.138   3.3043   1.4705   2.5882   1.1737 0.7161212 1.881488 
1 1 1  -31    9   26 o   12.150   0.6861  148.144   15.578  163.008   27.998  141.479   18.748   12.523   1.1178   11.778   0.7959 0.7458181 1.372223 
1 1 1  -31    9   27 o   7.6346   1.0090   76.311   13.231   35.553   23.875   94.377   15.895   5.6619   1.8407   9.6072   0.8273 -3.945327 2.018012 
1 1 1  -31    9   28 o   7.3659   0.8959   56.659   12.184   62.830   21.285   53.651   14.859   7.5414   1.4640   7.1904   1.0332 0.3509269 1.791881 
1 1 1  -31    9   29 o   17.171   0.6305  305.550   20.181  298.748   35.395  308.827   24.566   16.934   1.0451   17.409   0.7056 -0.4742279 1.260952 
1 1 1  -31    9   30 o   6.7923   0.9817   52.314   12.058   46.312   21.812   54.956   14.470   6.3208   1.6919   7.2637   0.9961 -0.9428935 1.963352 
1 1 1  -31    9   31 o   2.6829   0.8485  -7.3483   9.4249   3.7790   14.809 -14.9241   12.219   3.2275   1.3556   2.1382   1.0209 1.089280 1.697027 
1 1 1  -31    9   32 o   5.6281   0.9509   35.931   10.490   36.911   15.928   35.180   13.941   5.6678   1.4107   5.5884   1.2755 0.7939291E-01 1.901805 
1 1 1  -31    9   33 o   4.1698   0.9816   19.021   9.5402   19.237   14.362   18.851   12.763   4.2024   1.4292   4.1372   1.3458 0.6518126E-01 1.963125 
1 1 1  -31    9   34 o   8.7280   0.6922   80.839   12.022   80.281   17.858   81.302   16.257   8.6740   1.0294   8.7819   0.9256 -0.1079369 1.384345 
1 1 1  -31    9   35 o   5.3588   1.0378   33.755   11.120   36.459   18.635   32.259   13.858   5.4537   1.6025   5.2638   1.3190 0.1898580 2.075556 
1 1 1  -31    9   36 o   11.393   0.6283  134.870   14.124  156.420   22.326  120.489   18.238   12.111   0.9218   10.676   0.8541 1.434409 1.256660 
1 1 1  -31    9   37 o   5.3170   1.0336   33.703   11.003   39.978   18.338   30.173   13.754   5.6229   1.5704   5.0110   1.3444 0.6118836 2.067246 
1 1 1  -31   10    1 o   3.3483   1.4037   2.4478   15.832   2.4478   15.832   0.0000   0.0000   3.3483   1.4037  ?   ?       ?      ? 
1 1 1  -31   10    2 o   5.1155   1.5206   27.555   16.699   27.555   16.699   0.0000   0.0000   5.1155   1.5206  ?   ?       ?      ? 
1 1 1  -31   10    3 o   18.893   0.7630  360.177   28.832  360.177   28.832   0.0000   0.0000   18.893   0.7630  ?   ?       ?      ? 
1 1 1  -31   10    4 o   12.428   0.8629  156.236   21.447  156.236   21.447   0.0000   0.0000   12.428   0.8629  ?   ?       ?      ? 
1 1 1  -31   10    5 o   13.923   0.8177  195.867   22.771  195.867   22.771   0.0000   0.0000   13.923   0.8177  ?   ?       ?      ? 
1 1 1  -31   10    6 o   12.738   0.8020  168.962   18.211  173.519   21.545  157.560   34.080   13.104   0.8220   12.372   1.3773 0.7324009 1.603980 
1 1 1  -31   10    7 o   11.443   0.8183  125.388   17.984  105.832   21.997  164.815   31.233   10.196   1.0787   12.690   1.2306 -2.493922 1.636506 
1 1 1  -31   10    8 o   9.1278   0.9921   90.475   16.468   98.603   20.623   76.173   27.356   9.8461   1.0472   8.4094   1.6852 1.436700 1.984105 
1 1 1  -31   10    9 o   5.5521   1.2314   32.376   14.817   34.165   18.137   28.785   25.693   5.6487   1.5559   5.4555   1.9091 0.1931252 2.462823 
1 1 1  -31   10   10 o   21.868   0.7893  486.857   34.492  507.140   50.013  468.461   47.631   22.300   1.1214   21.437   1.1110 0.8634224 1.578514 
1 1 1  -31   10   11 o   21.516   0.7948  472.192   34.192  474.051   48.949  470.421   47.781   21.553   1.1356   21.479   1.1123 0.7392693E-01 1.589548 
1 1 1  -31   10   12 o   7.0039   1.3456   51.807   19.373   68.220   29.968   40.025   25.391   7.8804   1.9193   6.1273   1.8866 1.753101 2.691264 
1 1 1  -31   10   13 o   16.880   0.8195  290.679   27.636  303.568   40.249  279.182   38.014   17.230   1.1680   16.530   1.1499 0.7009659 1.639013 
1 1 1  -31   10   14 o   7.5928   1.9443   63.581   29.653   63.581   29.653   0.0000   0.0000   7.5928   1.9443  ?   ?       ?      ? 
1 1 1  -31   10   15 f   4.3476   1.8342   4.5334   27.309   4.5334   27.309   0.0000   0.0000   4.3476   1.8342  ?   ?       ?      ? 
1 1 1  -31   10   16 f   23.725   1.0793  574.685   51.211  574.685   51.211   0.0000   0.0000   23.725   1.0793  ?   ?       ?      ? 
1 1 1  -31   10   17 o   17.834   0.7984  321.818   28.476  321.818   28.476   0.0000   0.0000   17.834   0.7984  ?   ?       ?      ? 
1 1 1  -31   10   18 o   11.594   0.7032  135.631   16.090  128.910   20.903  145.403   25.205   11.259   0.9283   11.928   1.0565 -0.6693058 1.406396 
1 1 1  -31   10   19 o   10.457   0.7400  111.055   15.308  106.432   20.046  117.523   23.711   10.212   0.9814   10.702   1.1078 -0.4894295 1.480008 
1 1 1  -31   10   20 o   7.5039   0.9411   58.262   13.678   46.991   18.079   73.346   20.915   6.5910   1.4139   8.4167   1.2425 -1.825688 1.882236 
1 1 1  -31   10   21 o   17.998   0.6179  331.719   21.494  337.273   27.254  322.579   34.960   18.243   0.7470   17.754   0.9846 0.4885159 1.235861 
1 1 1  -31   10   22 o   15.498   0.6169  242.840   18.562  236.799   23.450  252.975   30.374   15.275   0.7676   15.721   0.9660 -0.4459972 1.233857 
1 1 1  -31   10   23 o   17.680   0.6168  323.323   20.957  336.457   26.554  301.632   34.126   18.215   0.7289   17.144   0.9952 1.070818 1.233619 
1 1 1  -31   10   24 o   4.7602   1.0622   24.565   11.651   30.509   14.841   15.019   18.809   5.2829   1.3870   4.2375   1.6091 1.045412 2.124357 
1 1 1  -31   10   25 o   19.913   0.6247  402.339   23.482  417.745   40.850  394.736   28.697   20.119   1.0152   19.706   0.7281 0.4128056 1.249320 
1 1 1  -31   10   26 o   3.0375   0.9500  -9.1874   10.882   8.2896   19.385 -17.2286   13.149   3.8774   1.5821   2.1976   1.0520 1.679782 1.899934 
1 1 1  -31   10   27 o   20.387   0.6217  428.148   23.575  422.562   41.638  430.783   28.600   20.190   1.0312   20.585   0.6947 -0.3950710 1.243331 
1 1 1  -31   10   28 o   8.5885   0.8093   71.418   13.290   99.688   23.380   57.923   16.153   9.7270   1.2018   7.4499   1.0841 2.277146 1.618519 
1 1 1  -31   10   29 o   5.9785   0.9230   48.391   12.190   3.3011   21.639   69.351   14.754   3.7627   1.6116   8.1943   0.9003 -4.431600 1.846018 
1 1 1  -31   10   30 o   4.4844   1.0797   18.685   10.906   30.888   19.966   13.495   13.021   5.2197   1.6820   3.7491   1.3542 1.470591 2.159397 
1 1 1  -31   10   31 f   10.526   0.6137  114.345   12.761  141.050   18.869   91.836   17.324   11.678   0.8079   9.3750   0.9239 2.302735 1.227354 
1 1 1  -31   10   32 o   5.4273   0.9676   33.194   10.473   39.611   15.911   28.288   13.911   5.8811   1.3770   4.9736   1.3596 0.9074869 1.935104 
1 1 1  -31   10   33 o   3.5654   0.9097   10.055   9.4282  -3.4060   13.824   21.761   12.892   2.7431   1.2272   4.3877   1.3432 -1.644556 1.819401 
1 1 1  -31   10   34 o   4.5995   1.0630   25.014   11.292   18.705   19.400   28.247   13.887   4.2726   1.6313   4.9263   1.3633 -0.6537032 2.125964 
1 1 1  -31   10   35 o   8.4412   0.7882   78.240   13.198   75.011   19.647   80.895   17.817   8.2286   1.1938   8.6539   1.0294 -0.4253807 1.576371 
1 1 1  -31   10   36 o   4.6727   1.1025   25.320   11.842   33.331   19.278   20.465   15.007   5.1383   1.6524   4.2070   1.4598 0.9312792 2.204914 
1 1 1  -31   10   37 o   3.4816   1.0437   6.4282   12.906   13.859   18.054  -1.3366   18.456   3.8230   1.5388   3.1401   1.4104 0.6829293 2.087394 
1 1 1  -31   11    1 o   5.2982   1.8781   26.629   24.926   26.629   24.926   0.0000   0.0000   5.2982   1.8781  ?   ?       ?      ? 
1 1 1  -31   11    2 o   19.436   0.7607  381.235   29.570  381.235   29.570   0.0000   0.0000   19.436   0.7607  ?   ?       ?      ? 
1 1 1  -31   11    3 o   14.294   0.8535  206.693   24.401  206.693   24.401   0.0000   0.0000   14.294   0.8535  ?   ?       ?      ? 
1 1 1  -31   11    4 o   8.9883   1.2216   82.702   21.960   82.702   21.960   0.0000   0.0000   8.9883   1.2216  ?   ?       ?      ? 
1 1 1  -31   11    5 f   8.0776   1.1885   71.049   18.837   85.914   25.781   54.024   27.590   9.1259   1.4125   7.0293   1.9119 2.096511 2.377074 
1 1 1  -31   11    6 o   5.9192   1.3603   36.434   18.601   42.029   25.505   30.076   27.188   6.2593   1.8835   5.5790   1.9632 0.6802950 2.720620 
1 1 1  -31   11    7 o   13.762   0.8667  194.057   23.827  183.782   33.719  204.307   33.676   13.389   1.2592   14.135   1.1912 -0.7461538 1.733386 
1 1 1  -31   11    8 o   13.969   0.8523  199.839   23.779  187.794   33.624  211.890   33.633   13.538   1.2419   14.400   1.1678 -0.8623886 1.704696 
1 1 1  -31   11    9 o   8.9211   1.1122   85.311   19.054   93.560   25.541   74.960   28.612   9.5356   1.3393   8.3066   1.7760 1.228967 2.224406 
1 1 1  -31   11   10 o   3.9400   1.1549 -20.3404   17.019   27.865   27.819 -49.1722   21.515   5.4767   1.9792   2.4034   1.1909 3.073302 2.309872 
1 1 1  -31   11   11 o   10.862   1.0836  126.589   22.381  103.720   33.135  145.779   30.352   9.8096   1.7532   11.914   1.2738 -2.104557 2.167114 
1 1 1  -31   11   12 o   20.066   0.7300  436.709   26.738  490.717   33.130  335.816   45.282   22.047   0.7514   18.086   1.2519 3.960609 1.460037 
1 1 1  -31   11   13 o   8.7993   1.1097   99.728   18.041  148.317   23.398   28.481   28.333   12.080   0.9684   5.5182   1.9969 6.562215 2.219374 
1 1 1  -31   11   14 f   4.8096   1.2213   20.240   14.913   14.535   19.575   28.131   23.021   4.3137   1.6407   5.3055   1.8094 -0.9917493 2.442514 
1 1 1  -31   11   15 o   10.623   1.0514  115.139   22.339  115.139   22.339   0.0000   0.0000   10.623   1.0514  ?   ?       ?      ? 
1 1 1  -31   11   16 o   4.0321   1.6176   9.2825   19.881   9.2825   19.881   0.0000   0.0000   4.0321   1.6176  ?   ?       ?      ? 
1 1 1  -31   11   17 o   10.392   1.0779  110.526   22.403  110.526   22.403   0.0000   0.0000   10.392   1.0779  ?   ?       ?      ? 
1 1 1  -31   11   18 o   16.720   0.6274  280.610   20.608  265.602   26.457  303.763   32.860   16.180   0.8176   17.260   0.9519 -1.079447 1.254830 
1 1 1  -31   11   19 o   6.6930   0.9916   47.995   12.853   39.152   17.488   58.383   18.955   5.9953   1.4698   7.3906   1.3313 -1.395329 1.983122 
1 1 1  -31   11   20 o   4.1389   1.1044   13.923   12.645   18.349   17.017   8.4649   18.896   4.3864   1.5521   3.8915   1.5715 0.4949188 2.208761 
1 1 1  -31   11   21 f   4.8334   1.1102   24.248   12.834   32.591   17.110   13.514   19.406   5.4646   1.5136   4.2021   1.6246 1.262410 2.220429 
1 1 1  -31   11   22 o   4.5973   1.0590   18.234   12.258   3.6478   16.421   36.590   18.421   3.4282   1.4328   5.7663   1.5597 -2.338105 2.117913 
1 1 1  -31   11   23 o   13.761   0.6516  197.129   17.233  206.835   21.901  181.350   27.923   14.262   0.7678   13.259   1.0530 1.003714 1.303199 
1 1 1  -31   11   24 f   18.524   0.6029  356.133   21.223  369.154   26.503  332.865   35.430   19.072   0.6948   17.977   0.9854 1.094625 1.205746 
1 1 1  -31   11   25 o   14.996   0.6168  233.064   17.610  239.781   21.992  221.062   29.398   15.359   0.7160   14.632   1.0045 0.7262297 1.233571 
1 1 1  -31   11   26 f   19.342   0.6302  392.779   22.697  359.115   39.161  409.806   27.851   18.604   1.0525   20.080   0.6935 -1.476704 1.260446 
1 1 1  -31   11   27 o   14.260   0.6453  205.242   17.247  221.921   30.693  197.544   20.851   14.606   1.0507   13.913   0.7493 0.6927299 1.290507 
1 1 1  -31   11   28 o   16.186   0.6171  264.158   18.699  286.290   33.371  254.029   22.576   16.592   1.0057   15.780   0.7153 0.8122520 1.234130 
1 1 1  -31   11   29 o   10.141   0.7283  103.844   13.949  119.091   24.739   96.736   16.891   10.605   1.1663   9.6773   0.8727 0.9280205 1.456675 
1 1 1  -31   11   30 f   6.3680   0.9805   54.184   12.310   20.080   22.027   69.671   14.844   4.5547   1.7385   8.1813   0.9072 -3.626601 1.960957 
1 1 1  -31   11   31 o   4.8931   1.0413   24.799   11.574   42.406   18.144   12.720   15.028   6.0277   1.5086   3.7586   1.4356 2.269063 2.082546 
1 1 1  -31   11   32 o   9.1291   0.6995   89.180   12.544   71.724   17.899  106.026   17.584   8.1853   1.0934   10.073   0.8728 -1.887739 1.399027 
1 1 1  -31   11   33 o   9.4055   0.7494   94.800   13.948   95.094   21.290   94.579   18.463   9.3713   1.1359   9.4397   0.9779 -0.6847763E-01 1.498881 
1 1 1  -31   11   34 f   4.9656   1.1441   29.899   13.051   28.844   18.673   30.906   18.247   4.8896   1.6297   5.0417   1.6062 -0.1520529 2.288222 
1 1 1  -31   11   35 o   6.2473   1.1250   49.059   14.388   59.495   19.877   37.573   20.853   7.0619   1.4557   5.4327   1.7157 1.629143 2.250033 
1 1 1  -31   11   36 o   4.0870   1.0110   11.827   12.756 -13.7670   17.922   38.107   18.161   2.6888   1.2700   5.4851   1.5735 -2.796290 2.022091 
1 1 1  -31   12    1 o   16.249   1.1547  270.040   37.525  270.040   37.525   0.0000   0.0000   16.249   1.1547  ?   ?       ?      ? 
1 1 1  -31   12    2 o   16.428   1.1508  275.892   37.811  275.892   37.811   0.0000   0.0000   16.428   1.1508  ?   ?       ?      ? 
1 1 1  -31   12    3 o   16.808   1.1430  288.687   38.423  288.687   38.423   0.0000   0.0000   16.808   1.1430  ?   ?       ?      ? 
1 1 1  -31   12    4 o   12.490   0.9179  160.320   22.905  150.366   32.054  170.707   32.741   12.087   1.3260   12.893   1.2697 -0.8068466 1.835869 
1 1 1  -31   12    5 o   27.594   0.7948  776.753   43.832  760.169   60.607  794.940   63.469   27.293   1.1103   27.896   1.1376 -0.6032715 1.589638 
1 1 1  -31   12    6 o   20.812   0.7786  442.315   32.364  451.421   44.910  432.477   46.681   21.048   1.0668   20.577   1.1343 0.4713631 1.557198 
1 1 1  -31   12    7 o   17.001   0.8079  295.393   27.431  275.250   38.496  316.170   39.097   16.402   1.1735   17.600   1.1107 -1.197678 1.615763 
1 1 1  -31   12    8 o   12.697   0.8220  169.085   19.432  177.494   23.882  152.612   33.425   13.232   0.9024   12.161   1.3742 1.070832 1.644064 
1 1 1  -31   12    9 o   10.541   0.8927  118.551   17.797  131.098   22.625   98.189   28.823   11.354   0.9964   9.7282   1.4814 1.625656 1.785338 
1 1 1  -31   12   10 o   10.045   1.0316  113.735   18.435  133.519   23.387   81.276   29.957   11.452   1.0211   8.6370   1.7929 2.815041 2.063265 
1 1 1  -31   12   11 o   6.7702   1.1923   50.757   16.102   56.738   21.238   42.672   24.693   7.2645   1.5110   6.2759   1.8449 0.9886651 2.384682 
1 1 1  -31   12   12 o   15.942   0.7301  259.504   22.288  260.754   27.831  257.269   37.218   16.040   0.8676   15.845   1.1745 0.1952744 1.460147 
1 1 1  -31   12   13 o   5.4663   1.2258   31.665   15.305   37.949   20.012   22.811   23.756   5.9214   1.6357   5.0112   1.8262 0.9102612 2.451641 
1 1 1  -31   12   14 o   11.461   0.8343  136.290   18.520  141.366   23.710  128.348   29.659   11.777   1.0066   11.144   1.3307 0.6333838 1.668543 
1 1 1  -31   12   15 o   17.119   0.6879  296.230   22.657  290.216   28.283  307.003   37.851   16.920   0.8358   17.319   1.0928 -0.3991680 1.375771 
1 1 1  -31   12   16 o   13.730   0.8857  191.628   24.322  191.628   24.322   0.0000   0.0000   13.730   0.8857  ?   ?       ?      ? 
1 1 1  -31   12   17 o   9.9258   0.7827  101.334   15.305   79.951   21.141  124.883   22.186   8.8005   1.2011   11.051   1.0038 -2.250620 1.565366 
1 1 1  -31   12   18 o   8.8817   0.8465   81.714   14.852   82.704   19.619   80.386   22.730   8.9688   1.0938   8.7947   1.2923 0.1740894 1.693023 
1 1 1  -31   12   19 o   5.3920   1.0141   26.616   12.631   5.7753   16.461   56.464   19.699   3.5542   1.4549   7.2298   1.4130 -3.675560 2.028191 
1 1 1  -31   12   20 o   7.9288   0.9483   70.360   13.898   84.011   18.181   51.170   21.556   9.0504   1.0044   6.8073   1.6088 2.243104 1.896592 
1 1 1  -31   12   21 o   4.3427   1.1044   17.720   12.259   19.878   16.518   15.074   18.289   4.4627   1.5325   4.2228   1.5907 0.2398705 2.208819 
1 1 1  -31   12   22 o   17.072   0.6205  301.943   20.424  314.689   26.010  281.444   32.986   17.602   0.7388   16.542   0.9970 1.060061 1.240944 
1 1 1  -31   12   23 o   11.086   0.6894  122.958   15.044  107.023   19.295  147.664   24.025   10.205   0.9453   11.967   1.0038 -1.761620 1.378845 
1 1 1  -31   12   24 o   5.1157   0.9817   30.567   11.630   44.249   14.671   7.4261   19.079   6.4187   1.1865   3.8126   1.5642 2.606129 1.963329 
1 1 1  -31   12   25 o   13.185   0.6293  178.596   15.877  178.914   19.802  178.022   26.571   13.252   0.7471   13.117   1.0128 0.1342602 1.258561 
1 1 1  -31   12   26 o   4.0010   1.0092   7.3053   13.063 -23.7891   19.841   31.098   17.356   2.7189   1.2990   5.2831   1.5449 -2.564183 2.018413 
1 1 1  -31   12   27 o   12.135   0.7976  166.757   17.567  116.632   28.748  196.628   22.193   10.420   1.3794   13.850   0.8012 -3.429973 1.595209 
1 1 1  -31   12   28 o   8.1835   0.8485   68.564   13.277   92.425   21.413   53.660   16.924   9.3577   1.1441   7.0093   1.2532 2.348378 1.696927 
1 1 1  -31   12   29 o   5.3637   0.9669   34.847   12.566   3.3431   20.914   52.645   15.719   3.6779   1.5801   7.0495   1.1149 -3.371595 1.933827 
1 1 1  -31   12   30 f   4.2331   1.0311   14.312   12.556  -6.7374   17.854   34.910   17.661   3.0025   1.3641   5.4637   1.5465 -2.461204 2.062150 
1 1 1  -31   12   31 o   3.5575   1.0487   4.1736   12.949   15.430   18.485  -6.6704   18.144   4.0931   1.5847   3.0220   1.3738 1.071096 2.097318 
1 1 1  -31   12   32 o   9.1896   0.7752   91.675   13.811   95.225   17.765   86.251   21.957   9.5041   0.9346   8.8751   1.2370 0.6289167 1.550347 
1 1 1  -31   12   33 o   5.4436   1.1638   36.317   13.765   33.415   19.176   39.402   19.772   5.2314   1.6443   5.6558   1.6475 -0.4244189 2.327657 
1 1 1  -31   12   34 o   5.9300   1.1427   43.561   13.978   49.474   20.210   38.138   19.354   6.3316   1.5963   5.5284   1.6356 0.8031416 2.285481 
1 1 1  -31   12   35 o   8.9783   0.8625   91.711   15.204   98.192   20.286   83.405   22.966   9.4585   1.0724   8.4981   1.3512 0.9603443 1.725055 
1 1 1  -31   12   36 o   5.0043   1.1856   32.455   13.988   33.656   19.118   31.072   20.520   5.1040   1.6460   4.9047   1.7067 0.1993413 2.371155 
1 1 1  -31   13    1 o   9.8359   1.5440  100.914   30.373  100.914   30.373   0.0000   0.0000   9.8359   1.5440  ?   ?       ?      ? 
1 1 1  -31   13    2 o   23.605   0.7536  562.875   35.575  562.875   35.575   0.0000   0.0000   23.605   0.7536  ?   ?       ?      ? 
1 1 1  -31   13    3 o   12.913   0.8643  168.960   22.320  168.960   22.320   0.0000   0.0000   12.913   0.8643  ?   ?       ?      ? 
1 1 1  -31   13    4 o   19.767   0.7210  407.844   26.539  427.506   32.594  369.171   45.712   20.562   0.7926   18.971   1.2048 1.590714 1.442093 
1 1 1  -31   13    5 o   14.302   0.7919  210.238   21.423  212.784   26.439  205.370   36.557   14.481   0.9129   14.123   1.2942 0.3578091 1.583803 
1 1 1  -31   13    6 o   14.425   0.8458  229.984   21.998  262.392   27.209  168.827   37.377   16.097   0.8452   12.753   1.4654 3.344113 1.691688 
1 1 1  -31   13    7 o   3.6820   1.0974  -4.2386   14.359 -17.6107   18.591   15.529   22.604   2.8138   1.3178   4.5502   1.7550 -1.736402 2.194700 
1 1 1  -31   13    8 o   6.6445   1.1728   50.517   16.173   62.432   20.197   29.225   27.000   7.7847   1.2972   5.5043   1.9543 2.280408 2.345657 
1 1 1  -31   13    9 f   7.6153   1.1233   58.543   16.759   41.544   21.462   85.100   26.826   6.1841   1.6880   9.0466   1.4826 -2.862538 2.246697 
1 1 1  -31   13   10 o   4.4720   1.2020   15.670   14.695   14.197   19.281   17.710   22.699   4.2728   1.6276   4.6712   1.7691 -0.3984523 2.403926 
1 1 1  -31   13   11 o   9.8495   0.9480  102.027   18.011  107.975   23.086   92.775   28.793   10.270   1.1239   9.4285   1.5269 0.8419065 1.895932 
1 1 1  -31   13   12 o   5.6908   1.2535   34.141   15.559   32.777   20.027   36.217   24.712   5.5373   1.6697   5.8443   1.8700 -0.3069754 2.506955 
1 1 1  -31   13   13 o   18.159   0.7281  354.241   24.500  393.666   30.594  283.758   40.907   19.723   0.7756   16.596   1.2325 3.127411 1.456198 
1 1 1  -31   13   14 o   10.424   0.8937  114.301   17.750  119.610   22.315  105.155   29.289   10.816   1.0316   10.032   1.4598 0.7842140 1.787483 
1 1 1  -31   13   15 o   6.0814   1.2485   40.716   15.944   42.460   20.544   38.075   25.284   6.2214   1.6311   5.9414   1.8905 0.2800288 2.496933 
1 1 1  -31   13   16 o   13.489   0.6029  183.904   16.148  194.118   24.601  176.171   21.405   13.806   0.8910   13.172   0.8125 0.6336079 1.205824 
1 1 1  -31   13   17 o   11.348   0.6646  133.528   14.713  120.952   22.840  142.446   19.235   10.854   1.0522   11.841   0.8122 -0.9872828 1.329155 
1 1 1  -31   13   18 o   3.7550   1.0351   5.7974   12.549   20.431   16.928 -12.0594   18.699   4.5272   1.5515   2.9828   1.3705 1.544403 2.070173 
1 1 1  -31   13   19 o   6.7501   0.9834   46.534   12.976   34.374   16.702   65.051   20.610   5.6064   1.4711   7.8938   1.3054 -2.287450 1.966773 
1 1 1  -31   13   20 o   10.442   0.7361  112.715   15.031  114.686   19.442  109.786   23.697   10.589   0.9180   10.295   1.1509 0.2941732 1.472200 
1 1 1  -31   13   21 o   9.0425   0.7915   84.673   14.135   84.189   18.576   85.339   21.786   9.0369   1.0278   9.0482   1.2039 -0.1123047E-01 1.582929 
1 1 1  -31   13   22 o   3.8193   1.1012   7.4773   13.470   0.4632   20.388   12.911   17.945   3.5913   1.5515   4.0474   1.5630 -0.4561656 2.202303 
1 1 1  -31   13   23 o   11.099   0.8421  131.475   18.254  110.083   27.296  148.780   24.550   10.202   1.3378   11.997   1.0232 -1.794886 1.684239 
1 1 1  -31   13   24 o   15.252   0.6144  235.596   17.931  228.544   22.189  248.870   30.442   14.979   0.7406   15.525   0.9804 -0.5459671 1.228721 
1 1 1  -31   13   25 o   5.0340   0.9703   29.404   11.595   44.420   14.751   5.1294   18.756   6.4129   1.1940   3.6551   1.5298 2.757757 1.940633 
1 1 1  -31   13   26 o   9.7996   0.7618  106.281   13.797  121.261   17.414   81.019   22.614   10.878   0.8005   8.7215   1.2964 2.156141 1.523628 
1 1 1  -31   13   27 o   14.285   0.7367  212.905   21.021  222.604   30.670  204.313   28.867   14.585   1.0514   13.984   1.0321 0.6007547 1.473339 
1 1 1  -31   13   28 o   17.148   0.7094  307.702   24.295  311.223   35.367  304.556   33.433   17.223   1.0267   17.073   0.9791 0.1490917 1.418739 
1 1 1  -31   13   29 o   2.9591   0.9551  -8.3632   12.675 -13.9483   18.364  -3.2823   17.516   2.8086   1.3136   3.1095   1.3870 -0.3009360 1.910255 
1 1 1  -31   13   30 o   9.1568   0.8968   91.791   16.378   87.727   23.648   95.537   22.704   8.9264   1.3246   9.3872   1.2093 -0.4608316 1.793602 
1 1 1  -31   13   31 o   2.4094   0.8188 -20.2388   11.484 -22.8238   17.120 -18.1243   15.484   2.4294   1.1725   2.3894   1.1432 0.4003882E-01 1.637536 
1 1 1  -31   13   32 o   3.4341   1.1121  -6.3783   13.509   8.3183   30.344 -10.0110   15.086   4.2754   1.8694   2.5928   1.2053 1.682573 2.224241 
1 1 1  -31   13   33 o   3.7894   1.0642   12.184   11.695   16.720   19.256   9.5328   14.721   4.1106   1.6102   3.4681   1.3918 0.6424866 2.128335 
1 1 1  -31   13   34 o   4.6575   1.1165   26.445   12.486   22.153   19.509   29.423   16.250   4.4049   1.6461   4.9101   1.5089 -0.5052056 2.232988 
1 1 1  -31   13   35 o   2.2602   0.7796 -22.9160   10.814 -16.8096   17.533 -26.6646   13.737   2.5654   1.2244   1.9550   0.9655 0.6104909 1.559283 
1 1 1  -31   14    1 o   10.715   0.9539  116.852   20.441  116.852   20.441   0.0000   0.0000   10.715   0.9539  ?   ?       ?      ? 
1 1 1  -31   14    2 o   15.461   0.8055  242.026   24.907  242.026   24.907   0.0000   0.0000   15.461   0.8055  ?   ?       ?      ? 
1 1 1  -31   14    3 f   16.924   0.7839  289.788   26.533  289.788   26.533   0.0000   0.0000   16.924   0.7839  ?   ?       ?      ? 
1 1 1  -31   14    4 o   10.995   0.9744  136.378   18.812  158.170   23.554   98.002   31.258   12.471   0.9443   9.5182   1.7046 2.953145 1.948731 
1 1 1  -31   14    5 f   3.6900   1.1328  -2.0577   14.927  -5.1591   18.634   3.4960   24.936   3.2516   1.4416   4.1284   1.7478 -0.8768361 2.265582 
1 1 1  -31   14    6 o   9.2109   1.1402  102.387   18.316  125.154   22.716   60.084   30.964   11.077   1.0254   7.3448   2.0368 3.732259 2.280322 
1 1 1  -31   14    7 o   11.875   0.8654  153.535   18.998  173.699   23.865  118.645   31.392   13.076   0.9126   10.674   1.4706 2.402020 1.730701 
1 1 1  -31   14    8 o   5.5401   1.0121   34.310   14.893   58.261   18.099 -15.9277   26.212   7.5283   1.2020   3.5519   1.6285 3.976414 2.024117 
1 1 1  -31   14    9 o   11.602   0.8380  136.381   18.865  130.604   23.731  146.299   31.095   11.306   1.0495   11.897   1.3068 -0.5907736 1.676061 
1 1 1  -31   14   10 o   14.026   0.7880  206.180   21.039  218.356   26.512  185.474   34.574   14.656   0.9045   13.395   1.2905 1.260938 1.575920 
1 1 1  -31   14   11 o   10.204   1.0405  122.014   18.299  149.423   23.141   76.273   29.895   12.109   0.9556   8.2983   1.8486 3.810385 2.080976 
1 1 1  -31   14   12 o   8.9822   0.9596   81.435   16.960   70.208   21.747   98.867   27.098   8.2241   1.3221   9.7403   1.3910 -1.516206 1.919100 
1 1 1  -31   14   13 o   5.7464   1.2421   34.746   15.347   30.141   19.688   41.877   24.500   5.3190   1.6652   6.1738   1.8434 -0.8548021 2.484123 
1 1 1  -31   14   14 o   7.7846   1.1100   63.375   16.442   51.032   21.011   82.877   26.411   6.8247   1.5717   8.7445   1.5677 -1.919766 2.219949 
1 1 1  -31   14   15 o   5.6524   1.0671   34.894   11.979   33.715   20.112   35.542   14.913   5.5709   1.6717   5.7339   1.3267 -0.1629634 2.134208 
1 1 1  -31   14   16 o   9.4367   0.7318   92.154   13.578   86.871   20.851   96.045   17.892   9.1749   1.1363   9.6985   0.9224 -0.5236597 1.463548 
1 1 1  -31   14   17 o   14.034   0.5862  199.568   16.337  207.253   24.792  193.669   21.720   14.259   0.8693   13.808   0.7865 0.4515390 1.172313 
1 1 1  -31   14   18 o   19.815   0.6042  399.491   23.149  397.395   29.201  403.037   37.978   19.793   0.7377   19.837   0.9573 -0.4403877E-01 1.208497 
1 1 1  -31   14   19 o   3.2668   0.9967  -0.4517   11.820  -3.0142   15.863   2.7471   17.724   3.0451   1.3410   3.4886   1.4750 -0.4435024 1.993480 
1 1 1  -31   14   20 o   5.4415   1.1735   32.794   14.628   19.150   22.162   43.329   19.473   4.6421   1.7505   6.2408   1.5634 -1.598666 2.347042 
1 1 1  -31   14   21 o   7.7926   1.0459   66.981   15.716   58.289   23.650   73.855   21.031   7.1965   1.6746   8.3887   1.2535 -1.192223 2.091795 
1 1 1  -31   14   22 o   6.2250   1.0412   42.789   12.660   41.768   16.722   44.161   19.379   6.1625   1.3898   6.2874   1.5507 -0.1249585 2.082421 
1 1 1  -31   14   23 o   12.358   0.6866  167.590   15.777  196.938   20.246  122.222   25.173   13.908   0.7278   10.808   1.1645 3.100239 1.373288 
1 1 1  -31   14   24 o   17.544   0.5826  310.053   19.634  296.921   24.347  334.476   33.202   17.075   0.7130   18.013   0.9216 -0.9384518 1.165201 
1 1 1  -31   14   25 o   4.9026   1.0664   26.436   11.299   26.542   14.394   26.266   18.237   4.8963   1.3997   4.9088   1.6093 -0.1252842E-01 2.132872 
1 1 1  -31   14   26 o   13.944   0.6258  200.451   16.488  199.648   20.251  202.029   28.396   13.976   0.7245   13.912   1.0205 0.6394768E-01 1.251535 
1 1 1  -31   14   27 o   2.7709   0.8895  -7.4970   10.929  -0.4699   13.962 -18.6136   17.561   2.9288   1.2746   2.6130   1.2409 0.3158259 1.778902 
1 1 1  -31   14   28 o   12.372   0.6893  160.329   16.650  163.529   26.654  158.282   21.321   12.409   1.0740   12.336   0.8642 0.7302475E-01 1.378521 
1 1 1  -31   14   29 o   8.9873   0.8769   92.616   14.373   71.729   22.692  106.608   18.573   7.8918   1.4924   10.083   0.9210 -2.191079 1.753733 
1 1 1  -31   14   30 o   11.756   0.7141  151.149   15.887  129.914   25.892  163.972   20.120   10.946   1.1827   12.565   0.8006 -1.618649 1.428193 
1 1 1  -31   14   31 o   3.6402   1.0365   9.8020   11.842   2.4469   18.364   15.037   15.494   3.3805   1.4665   3.8999   1.4650 -0.5193434 2.072908 
1 1 1  -31   14   32 o   5.1579   1.1632   35.530   14.009   9.8616   31.758   41.731   15.610   4.3328   1.9030   5.9829   1.3381 -1.650065 2.326323 
1 1 1  -31   14   33 o   11.048   0.8309  117.931   16.811  184.909   32.940   94.340   19.549   12.782   1.2885   9.3144   1.0494 3.467684 1.661796 
1 1 1  -31   14   34 o   5.3306   1.0404   36.633   12.429   19.654   19.002   49.327   16.430   4.1983   1.6118   6.4628   1.3159 -2.264442 2.080703 
1 1 1  -31   15    1 o   7.8395   1.1260   63.202   17.654   63.202   17.654   0.0000   0.0000   7.8395   1.1260  ?   ?       ?      ? 
1 1 1  -31   15    2 o   5.3940   1.4667   31.490   16.241   31.490   16.241   0.0000   0.0000   5.3940   1.4667  ?   ?       ?      ? 
1 1 1  -31   15    3 o   6.1786   1.4154   41.306   17.115   41.306   17.115   0.0000   0.0000   6.1786   1.4154  ?   ?       ?      ? 
1 1 1  -31   15    4 o   3.9577   1.1736   2.4201   15.101  -3.5304   18.695   13.594   25.618   3.3145   1.4578   4.6008   1.8396 -1.286386 2.347214 
1 1 1  -31   15    5 o   11.770   0.8255  135.633   18.694  118.873   22.956  168.628   32.209   10.772   1.0655   12.769   1.2613 -1.996749 1.651095 
1 1 1  -31   15    6 o   10.906   0.8815  125.843   18.288  133.782   23.071  112.421   29.999   11.441   1.0082   10.371   1.4463 1.070491 1.763049 
1 1 1  -31   15    7 o   7.7690   1.1071   62.024   16.057   52.589   19.830   79.989   27.364   6.9712   1.4686   8.5668   1.6570 -1.595553 2.214164 
1 1 1  -31   15    8 o   22.449   0.7089  525.156   29.529  543.878   36.034  486.875   51.525   23.167   0.7777   21.730   1.1856 1.436596 1.417887 
1 1 1  -31   15    9 o   15.189   0.7620  239.773   22.095  247.829   27.721  225.740   36.585   15.605   0.8882   14.772   1.2383 0.8325567 1.523913 
1 1 1  -31   15   10 o   7.1133   1.2050   55.609   16.688   54.404   21.594   57.395   26.294   7.0538   1.5710   7.1728   1.8277 -0.1190424 2.410073 
1 1 1  -31   15   11 o   17.785   0.7472  344.534   24.256  384.499   29.998  269.059   41.225   19.474   0.7702   16.097   1.2805 3.376993 1.494333 
1 1 1  -31   15   12 o   8.9474   1.0525   89.887   17.256  103.110   22.099   69.228   27.623   10.010   1.1039   7.8851   1.7922 2.124586 2.104903 
1 1 1  -31   15   13 o   11.041   0.6650  121.645   14.477  142.195   22.956  108.074   18.655   11.789   0.9736   10.293   0.9062 1.495730 1.330084 
1 1 1  -31   15   14 o   15.841   0.5592  253.093   17.652  277.125   26.343  233.508   23.781   16.516   0.7975   15.165   0.7841 1.351436 1.118364 
1 1 1  -31   15   15 o   18.933   0.5522  364.322   20.895  353.397   29.815  374.867   29.291   18.647   0.7995   19.219   0.7620 -0.5722446 1.104456 
1 1 1  -31   15   16 o   7.9605   0.9214   67.793   13.803   93.984   20.125   44.527   18.968   9.5558   1.0530   6.3652   1.5123 3.190631 1.842813 
1 1 1  -31   15   17 o   13.818   0.5955  194.778   16.436  182.972   23.179  206.716   23.308   13.389   0.8656   14.247   0.8180 -0.8576937 1.190987 
1 1 1  -31   15   18 o   8.0168   0.9543   72.598   14.125   88.698   18.641   50.889   21.646   9.2811   1.0042   6.7526   1.6229 2.528524 1.908510 
1 1 1  -31   15   19 o   13.129   0.6562  172.899   16.973  154.561   21.831  200.929   26.990   12.283   0.8887   13.975   0.9657 -1.691628 1.312345 
1 1 1  -31   15   20 o   18.230   0.5952  334.701   21.181  317.339   26.860  363.253   34.444   17.651   0.7608   18.809   0.9156 -1.157404 1.190480 
1 1 1  -31   15   21 o   3.0582   0.9536  -3.0537   11.277  -4.7640   14.945  -0.7921   17.186   2.8609   1.2782   3.2556   1.4155 -0.3947127 1.907188 
1 1 1  -31   15   22 o   14.201   0.6601  215.496   17.799  239.024   22.755  178.409   28.569   15.314   0.7430   13.088   1.0914 2.225707 1.320297 
1 1 1  -31   15   23 o   11.291   0.7065  138.239   14.930  154.111   18.859  111.595   24.435   12.281   0.7678   10.300   1.1862 1.981418 1.412999 
1 1 1  -31   15   24 o   6.2021   1.0110   43.823   12.158   47.881   15.116   36.386   20.463   6.7547   1.1189   5.6495   1.6842 1.105116 2.021980 
1 1 1  -31   15   25 o   9.5348   0.7400   97.606   13.368  104.202   16.830   86.332   22.003   10.059   0.8365   9.0103   1.2210 1.049074 1.480073 
1 1 1  -31   15   26 o   6.5727   0.9422   47.151   11.674   43.881   14.756   52.621   19.085   6.3220   1.2111   6.8233   1.4435 -0.5012999 1.884315 
1 1 1  -31   15   27 o   5.7083   0.9905   39.030   12.187   52.836   15.944   19.629   18.901   7.0288   1.1342   4.3879   1.6241 2.640920 1.980916 
1 1 1  -31   15   28 o   10.973   0.7314  124.995   15.498  138.674   25.977  117.435   19.312   11.358   1.1436   10.587   0.9120 0.7707405 1.462714 
1 1 1  -31   15   29 o   4.6338   1.1363   23.594   12.650   27.851   20.064   20.786   16.297   4.9096   1.6889   4.3580   1.5208 0.5516486 2.272663 
1 1 1  -31   15   30 o   7.6709   0.9902   76.250   13.794   37.915   21.965  101.213   17.725   5.5400   1.7620   9.8019   0.9042 -4.261954 1.980463 
1 1 1  -31   15   31 o   6.9407   1.2520   52.820   14.977   79.928   32.769   45.661   16.839   7.6424   2.0857   6.2391   1.3855 1.403266 2.503943 
1 1 1  -31   15   32 o   3.5662   1.1357  -0.3460   13.533   10.938   30.770  -3.0519   15.068   4.2958   1.8803   2.8366   1.2743 1.459221 2.271379 
1 1 1  -31   15   33 o   9.3619   1.0437  105.098   15.951  102.746   31.897  105.882   18.419   8.8020   1.8696   9.9219   0.9282 -1.119921 2.087363 
1 1 1  -31   16    1 o   5.2516   1.5423   29.829   17.265   29.829   17.265   0.0000   0.0000   5.2516   1.5423  ?   ?       ?      ? 
1 1 1  -31   16    2 o   6.1709   1.4132   41.374   17.066   41.374   17.066   0.0000   0.0000   6.1709   1.4132  ?   ?       ?      ? 
1 1 1  -31   16    3 o   6.3790   1.1816   40.155   14.014   33.402   16.396   58.463   26.997   5.5392   1.4596   7.2189   1.8587 -1.679749 2.363293 
1 1 1  -31   16    4 o   5.2851   1.0980   28.635   15.895   53.213   19.822 -15.6334   26.603   7.0012   1.4628   3.5689   1.6379 3.432280 2.196016 
1 1 1  -31   16    5 o   4.8579   1.1326   9.8147   15.088 -13.9574   18.937   51.133   24.967   2.9462   1.3628   6.7696   1.8093 -3.823354 2.265167 
1 1 1  -31   16    6 o   12.568   0.8864  176.303   20.074  200.823   24.834  130.076   34.099   14.040   0.8844   11.096   1.5366 2.944508 1.772884 
1 1 1  -31   16    7 o   22.791   0.7089  543.700   29.916  565.446   36.495  499.158   52.231   23.610   0.7729   21.972   1.1886 1.638363 1.417760 
1 1 1  -31   16    8 o   6.0749   1.1863   35.074   14.819   21.435   18.128   62.548   25.728   4.6488   1.6049   7.5010   1.7475 -2.852191 2.372657 
1 1 1  -31   16    9 o   10.379   0.9012  110.333   18.292  104.356   23.280  119.979   29.573   10.052   1.1580   10.706   1.3811 -0.6545820 1.802314 
1 1 1  -31   16   10 o   8.3816   1.2879   73.454   18.932   69.297   21.826   86.086   38.046   8.1453   1.3398   8.6178   2.1999 -0.4724293 2.575750 
1 1 1  -31   16   11 o   9.5723   1.2315  107.003   19.059  113.358   21.872   86.954   38.847   10.505   1.0410   8.6400   2.2322 1.864672 2.463027 
1 1 1  -31   16   12 o   3.8868   1.0892   9.8649   12.629   5.9123   19.223   12.867   16.752   3.7768   1.5620   3.9968   1.5184 -0.2200558 2.178334 
1 1 1  -31   16   13 o   7.0883   0.9945   57.749   13.592   32.363   20.374   78.110   18.246   5.4623   1.6913   8.7144   1.0469 -3.252075 1.989091 
1 1 1  -31   16   14 o   6.9605   1.0284   53.164   14.397   27.644   20.055   80.300   20.681   5.1215   1.6881   8.7994   1.1751 -3.677835 2.056824 
1 1 1  -31   16   15 o   11.450   0.7377  135.634   16.751  139.865   22.511  130.385   25.074   11.675   0.9640   11.224   1.1170 0.4513016 1.475461 
1 1 1  -31   16   16 o   6.2435   1.1215   43.420   14.032   44.346   19.602   42.446   20.096   6.3177   1.5605   6.1692   1.6112 0.1485481 2.243014 
1 1 1  -31   16   17 o   3.3093   1.0018  -2.4239   12.467   9.7851   17.613 -14.6801   17.647   3.8426   1.5290   2.7759   1.2947 1.066721 2.003537 
1 1 1  -31   16   18 o   4.7648   1.1253   23.505   12.528   20.772   16.696   27.026   18.952   4.5085   1.5409   5.0211   1.6403 -0.5125976 2.250571 
1 1 1  -31   16   19 o   13.243   0.6586  180.426   17.040  180.798   21.912  179.858   27.106   13.300   0.8238   13.186   1.0279 0.1139460 1.317239 
1 1 1  -31   16   20 o   10.243   0.7503  111.082   14.889  119.624   19.332   98.629   23.343   10.791   0.8957   9.6950   1.2039 1.095929 1.500566 
1 1 1  -31   16   21 o   17.515   0.6153  318.128   20.724  326.949   26.190  303.358   33.892   17.911   0.7311   17.119   0.9899 0.7917480 1.230603 
1 1 1  -31   16   22 o   22.484   0.6065  523.071   26.066  531.964   32.598  507.301   43.407   22.845   0.7135   22.124   0.9810 0.7215424 1.213024 
1 1 1  -31   16   23 o   3.0618   0.9429  -0.4743   10.655   0.5379   13.728  -2.0079   16.898   2.9725   1.2787   3.1512   1.3860 -0.1787317 1.885715 
1 1 1  -31   16   24 o   4.8402   1.0605   25.125   11.177   20.765   14.369   31.804   17.784   4.3878   1.4280   5.2925   1.5683 -0.9046807 2.121072 
1 1 1  -31   16   25 o   6.4000   0.9946   49.886   12.330   60.301   15.388   31.210   20.607   7.5786   1.0152   5.2214   1.7107 2.357182 1.989260 
1 1 1  -31   16   26 o   2.6474   0.8626  -8.1363   10.226  -7.3971   12.865  -9.4052   16.855   2.4794   1.1383   2.8153   1.2964 -0.3358219 1.725210 
1 1 1  -31   16   27 o   15.087   0.6121  236.724   17.856  234.649   22.532  240.226   29.278   15.078   0.7472   15.096   0.9697 -0.1822948E-01 1.224170 
1 1 1  -31   16   28 f   6.7635   0.9486   58.723   12.182   78.241   15.544   27.645   19.614   8.6371   0.8998   4.8898   1.6702 3.747252 1.897141 
1 1 1  -31   16   29 o   2.4003   0.8076 -15.8473   10.625 -18.2363   15.588 -13.7742   14.521   2.3891   1.1441   2.4115   1.1403 -0.2235913E-01 1.615293 
1 1 1  -31   16   30 f   5.0408   1.2276   31.732   14.206   19.372   32.452   34.661   15.800   4.6883   1.9899   5.3932   1.4383 -0.7049756 2.455278 
1 1 1  -31   16   31 f   10.941   0.9460  134.776   17.301  138.367   35.681  133.672   19.783   10.656   1.6742   11.227   0.8810 -0.5710144 1.891908 
1 1 1  -31   16   32 o   8.6263   1.1254   83.863   16.234  107.835   33.994   76.781   18.477   8.9234   1.9585   8.3291   1.1092 0.5942678 2.250762 
1 1 1  -31   17    1 o   6.8679   1.3117   50.730   17.361   50.730   17.361   0.0000   0.0000   6.8679   1.3117  ?   ?       ?      ? 
1 1 1  -31   17    2 o   4.8454   1.5142   24.941   16.288   24.941   16.288   0.0000   0.0000   4.8454   1.5142  ?   ?       ?      ? 
1 1 1  -31   17    3 o   4.8555   1.1822   21.118   13.279   15.240   16.106   33.595   23.467   4.1162   1.5031   5.5948   1.8252 -1.478629 2.364442 
1 1 1  -31   17    4 o   4.4000   1.1521   14.973   14.990   28.700   18.782  -9.1092   24.877   5.1780   1.6273   3.6219   1.6312 1.556066 2.304120 
1 1 1  -31   17    5 o   13.569   0.8090  176.607   20.259  157.118   23.860  226.962   38.353   12.388   0.9630   14.749   1.3002 -2.360709 1.617986 
1 1 1  -31   17    6 o   10.799   1.1785  133.707   19.609  139.541   22.241  113.339   41.553   11.678   0.9523   9.9200   2.1560 1.757579 2.356928 
1 1 1  -31   17    7 o   5.2645   1.3896   22.297   16.491   18.945   18.431   35.753   36.930   4.4834   1.6122   6.0457   2.2637 -1.562290 2.779120 
1 1 1  -31   17    8 o   3.5767   1.1678 -10.0847   15.198  -9.7890   16.861 -11.3659   35.099   2.8759   1.3139   4.2774   1.9310 -1.401589 2.335610 
1 1 1  -31   17    9 o   16.047   0.8474  262.359   27.196  262.359   27.196   0.0000   0.0000   16.047   0.8474  ?   ?       ?      ? 
1 1 1  -31   17   10 o   8.3767   1.2887   73.278   21.590   73.278   21.590   0.0000   0.0000   8.3767   1.2887  ?   ?       ?      ? 
1 1 1  -31   17   11 o   9.2189   0.8618   88.423   15.850   88.282   21.673   88.585   23.240   9.2237   1.1748   9.2141   1.2611 0.9568214E-02 1.723542 
1 1 1  -31   17   12 o   10.955   0.7865  126.888   16.820  145.541   22.737  104.338   24.999   11.912   0.9543   9.9971   1.2503 1.915285 1.572916 
1 1 1  -31   17   13 o   7.6989   0.9921   64.421   14.588   39.570   20.047   92.389   21.268   5.9597   1.6334   9.4380   1.1267 -3.478279 1.984279 
1 1 1  -31   17   14 o   4.2485   1.1283   15.655   13.023   13.531   18.490   17.745   18.346   4.1211   1.5879   4.3759   1.6033 -0.2547889 2.256559 
1 1 1  -31   17   15 o   4.5846   1.1412   20.592   13.162   26.043   18.648   15.180   18.581   4.9479   1.6276   4.2213   1.6002 0.7265768 2.282490 
1 1 1  -31   17   16 o   6.5513   1.0054   46.650   12.773   55.011   19.124   39.915   17.164   7.0939   1.3976   6.0088   1.4458 1.085069 2.010863 
1 1 1  -31   17   17 o   6.6735   0.9901   49.401   12.740   43.946   18.954   53.897   17.206   6.2788   1.5246   7.0682   1.2635 -0.7893229 1.980100 
1 1 1  -31   17   18 o   12.964   0.5937  172.013   15.392  167.871   21.529  176.343   22.013   12.804   0.8407   13.124   0.8387 -0.3198862 1.187484 
1 1 1  -31   17   19 o   16.747   0.5393  285.922   18.051  271.371   25.113  301.477   25.965   16.303   0.7702   17.190   0.7552 -0.8873692 1.078684 
1 1 1  -31   17   20 o   13.730   0.5751  193.222   15.783  196.391   22.059  189.899   22.590   13.852   0.7963   13.607   0.8301 0.2444258 1.150238 
1 1 1  -31   17   21 o   12.732   0.6868  172.041   16.874  186.934   21.855  150.058   26.552   13.500   0.8095   11.964   1.1097 1.536042 1.373559 
1 1 1  -31   17   22 o   9.0326   0.7595   83.438   13.537   72.845   17.492   99.259   21.377   8.3452   1.0480   9.7199   1.0997 -1.374651 1.519073 
1 1 1  -31   17   23 o   8.3045   0.8058   69.032   12.585   49.322   15.838  102.802   20.731   6.7129   1.2248   9.8962   1.0474 -3.183253 1.611570 
1 1 1  -31   17   24 o   6.9865   0.9415   57.902   12.184   68.950   15.530   40.219   19.648   8.1168   0.9567   5.8563   1.6219 2.260492 1.883054 
1 1 1  -31   17   25 o   13.590   0.6300  196.143   16.266  204.573   20.378  181.340   27.004   14.098   0.7227   13.082   1.0321 1.016567 1.259997 
1 1 1  -31   17   26 o   5.9669   0.9904   43.018   12.141   54.656   15.762   26.041   19.037   7.1452   1.1030   4.7886   1.6452 2.356593 1.980711 
1 1 1  -31   17   27 o   4.3909   1.0436   19.164   11.145   9.9987   14.449   32.626   17.512   3.5287   1.3909   5.2532   1.5562 -1.724547 2.087217 
1 1 1  -31   17   28 o   6.6676   0.9978   51.451   12.582   50.842   15.963   52.451   20.444   6.7215   1.2329   6.6137   1.5692 0.1078191 1.995637 
1 1 1  -31   17   29 o   5.3316   1.1098   34.820   12.509   33.328   20.098   35.764   15.982   5.1883   1.6889   5.4750   1.4402 -0.2866755 2.219577 
1 1 1  -31   17   30 o   6.6117   1.2586   54.846   15.134   59.158   32.641   53.666   17.081   6.4118   2.1547   6.8116   1.3013 -0.3997970 2.517176 
1 1 1  -31   17   31 o   3.3708   1.0744   0.6718   13.251  -0.5024   27.681   1.0208   15.092   3.7424   1.6996   2.9993   1.3147 0.7431045 2.148751 
1 1 1  -31   17   32 o   22.726   0.6617  515.133   28.005  683.477   52.246  447.267   33.173   24.912   1.0486   20.541   0.8075 4.371347 1.323473 
1 1 1  -31   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -31   18    2 o   17.371   0.7994  307.398   27.774  307.398   27.774   0.0000   0.0000   17.371   0.7994  ?   ?       ?      ? 
1 1 1  -31   18    3 o   6.8385   1.3762   40.262   16.497   30.440   18.271   83.595   38.377   5.2802   1.5954   8.3968   2.2428 -3.116668 2.752304 
1 1 1  -31   18    4 o   4.7352   1.7255   21.289   21.206   21.289   21.206   0.0000   0.0000   4.7352   1.7255  ?   ?       ?      ? 
1 1 1  -31   18    5 o   3.9810   1.5945   10.028   19.281   10.028   19.281   0.0000   0.0000   3.9810   1.5945  ?   ?       ?      ? 
1 1 1  -31   18    6 o   10.118   1.0602  105.675   21.454  105.675   21.454   0.0000   0.0000   10.118   1.0602  ?   ?       ?      ? 
1 1 1  -31   18    7 o   3.4436   1.4619   2.2649   17.521   2.2649   17.521   0.0000   0.0000   3.4436   1.4619  ?   ?       ?      ? 
1 1 1  -31   18    8 o   6.5559   1.4922   47.391   19.125   47.391   19.125   0.0000   0.0000   6.5559   1.4922  ?   ?       ?      ? 
1 1 1  -31   18    9 o   3.4973   1.5081   0.4419   19.189   0.4419   19.189   0.0000   0.0000   3.4973   1.5081  ?   ?       ?      ? 
1 1 1  -31   18   10 o   4.2719   1.0255   11.169   13.094 -15.7027   18.971   35.616   18.095   2.8761   1.3418   5.6678   1.5512 -2.791730 2.050962 
1 1 1  -31   18   11 o   5.8573   1.0891   39.076   13.245   27.544   20.072   47.972   17.628   5.0868   1.6894   6.6278   1.3749 -1.540998 2.178174 
1 1 1  -31   18   12 f   3.3339   1.0001  -0.2646   11.378   10.057   18.801  -6.2295   14.292   3.9361   1.5752   2.7317   1.2328 1.204446 2.000262 
1 1 1  -31   18   13 o   4.1600   1.0673   12.320   12.216   28.203   18.629   0.3379   16.181   5.0995   1.6228   3.2206   1.3868 1.878870 2.134649 
1 1 1  -31   18   14 o   12.578   0.6385  161.990   16.022  178.746   23.241  146.813   22.118   13.205   0.8800   11.952   0.9253 1.252940 1.276967 
1 1 1  -31   18   15 o   6.4350   1.0236   45.874   12.795   44.969   19.212   46.596   17.154   6.3466   1.5312   6.5233   1.3589 -0.1767664 2.047215 
1 1 1  -31   18   16 o   6.5732   0.9829   48.142   12.666   37.682   18.968   56.559   17.015   5.7927   1.5893   7.3536   1.1569 -1.560976 1.965749 
1 1 1  -31   18   17 o   3.2030   0.9589  -2.8743   11.181   12.098   17.082 -14.0956   14.788   3.9238   1.5222   2.4822   1.1666 1.441590 1.917847 
1 1 1  -31   18   18 o   6.2168   0.9477   42.788   11.814   27.060   16.718   58.475   16.696   4.9580   1.5315   7.4756   1.1167 -2.517603 1.895431 
1 1 1  -31   18   19 o   15.105   0.5551  234.096   16.737  245.255   23.368  222.342   23.982   15.489   0.7543   14.721   0.8145 0.7678528 1.110165 
1 1 1  -31   18   20 o   9.8193   0.6805  100.114   13.324   90.489   18.639  110.173   19.054   9.3222   0.9997   10.316   0.9235 -0.9941320 1.360948 
1 1 1  -31   18   21 o   20.406   0.5223  425.842   21.303  407.964   29.531  445.242   30.761   19.959   0.7398   20.853   0.7376 -0.8933983 1.044654 
1 1 1  -31   18   22 o   5.0527   1.0232   26.124   11.566   12.521   15.083   45.540   18.019   3.7796   1.4395   6.3258   1.4546 -2.546241 2.046492 
1 1 1  -31   18   23 o   3.9124   1.0427   14.446   10.981   16.540   13.643   10.595   18.501   3.9847   1.3914   3.8400   1.5535 0.1446893 2.085473 
1 1 1  -31   18   24 o   10.532   0.7247  122.209   14.092  132.194   17.428  103.352   23.950   11.308   0.7706   9.7560   1.2275 1.551814 1.449308 
1 1 1  -31   18   25 o   14.416   0.6256  224.691   16.786  240.701   20.803  194.818   28.416   15.308   0.6795   13.525   1.0505 1.782688 1.251104 
1 1 1  -31   18   26 o   9.2521   0.7300   89.117   13.276   80.116   16.984  103.258   21.289   8.6962   0.9765   9.8081   1.0853 -1.111899 1.459914 
1 1 1  -31   18   27 o   5.2614   0.9932   34.935   12.025   49.435   15.344   11.854   19.359   6.6369   1.2001   3.8860   1.5828 2.750941 1.986348 
1 1 1  -31   18   28 o   2.4777   0.8239 -12.2759   10.304 -15.0339   13.606  -8.5674   15.777   2.2594   1.0784   2.6961   1.2460 -0.4366896 1.647846 
1 1 1  -31   18   29 o   4.2488   1.0658   16.897   13.127   35.521   18.256  -3.0414   18.889   5.3478   1.5900   3.1498   1.4197 2.198020 2.131577 
1 1 1  -31   18   30 o   4.2391   1.2020   12.288   13.574   37.971   28.202   4.5438   15.486   5.2793   1.9779   3.1989   1.3666 2.080426 2.404061 
1 1 1  -31   19    1 o   4.9595   1.7672   24.842   22.097   24.842   22.097   0.0000   0.0000   4.9595   1.7672  ?   ?       ?      ? 
1 1 1  -31   19    2 o   5.9376   1.7790   39.711   22.789   39.711   22.789   0.0000   0.0000   5.9376   1.7790  ?   ?       ?      ? 
1 1 1  -31   19    3 o   5.8303   1.7014   38.121   21.070   38.121   21.070   0.0000   0.0000   5.8303   1.7014  ?   ?       ?      ? 
1 1 1  -31   19    4 o   15.291   1.3355  247.076   40.844  247.076   40.844   0.0000   0.0000   15.291   1.3355  ?   ?       ?      ? 
1 1 1  -31   19    5 o   7.0620   2.1189   58.559   32.311   58.559   32.311   0.0000   0.0000   7.0620   2.1189  ?   ?       ?      ? 
1 1 1  -31   19    6 o   7.3804   2.0628   63.936   31.630   63.936   31.630   0.0000   0.0000   7.3804   2.0628  ?   ?       ?      ? 
1 1 1  -31   19    7 o   13.793   0.9245  204.264   22.230  208.648   25.995  192.335   42.885   14.257   0.9116   13.330   1.6086 0.9273806 1.848986 
1 1 1  -31   19    8 o   11.730   0.6937  140.714   16.078  173.847   23.820  112.988   21.790   13.012   0.9153   10.449   1.0427 2.562449 1.387452 
1 1 1  -31   19    9 o   6.4788   1.0531   47.142   13.336   41.174   20.095   51.839   17.827   6.0557   1.6252   6.9019   1.3398 -0.8462563 2.106274 
1 1 1  -31   19   10 o   4.3249   1.0050   8.5496   12.265   40.343   19.352 -12.7984   15.857   6.0012   1.5877   2.6485   1.2326 3.352620 2.010056 
1 1 1  -31   19   11 o   15.176   0.5955  237.687   17.908  208.797   25.915  264.092   24.776   14.257   0.9089   16.094   0.7697 -1.837556 1.190999 
1 1 1  -31   19   12 o   7.7457   0.9086   63.040   13.570   80.185   20.565   49.818   18.060   8.7538   1.1746   6.7376   1.3865 2.016200 1.817134 
1 1 1  -31   19   13 o   6.4624   1.0232   46.477   12.854   44.163   19.158   48.371   17.336   6.2788   1.5378   6.6460   1.3503 -0.3672609 2.046466 
1 1 1  -31   19   14 o   12.487   0.6250  160.308   15.571  159.273   22.768  161.217   21.343   12.437   0.9153   12.537   0.8512 -0.1001749 1.249953 
1 1 1  -31   19   15 f   5.1402   1.1097   28.881   12.368   32.746   18.919   25.997   16.344   5.4066   1.6211   4.8737   1.5158 0.5328622 2.219415 
1 1 1  -31   19   16 o   16.014   0.5701  262.686   18.256  268.845   26.068  256.758   25.576   16.199   0.8046   15.829   0.8079 0.3698635 1.140231 
1 1 1  -31   19   17 o   12.574   0.6098  163.332   15.279  152.237   22.023  173.626   21.214   12.142   0.9069   13.006   0.8155 -0.8643131 1.219656 
1 1 1  -31   19   18 o   4.5627   1.0433   22.497   10.936   18.977   15.538   25.951   15.395   4.2891   1.4856   4.8364   1.4652 -0.5473027 2.086561 
1 1 1  -31   19   19 o   10.735   0.6356  119.315   13.644  116.990   19.143  121.715   19.453   10.628   0.9006   10.842   0.8971 -0.2139406 1.271118 
1 1 1  -31   19   20 o   16.412   0.5405  276.780   17.708  275.908   24.307  277.766   25.849   16.398   0.7412   16.426   0.7868 -0.2863312E-01 1.080917 
1 1 1  -31   19   21 o   8.5469   0.7282   77.538   12.332   88.762   17.404   66.220   17.477   9.2073   0.9451   7.8866   1.1080 1.320675 1.456333 
1 1 1  -31   19   22 o   4.8289   1.0029   25.572   11.289   40.618   16.119   11.085   15.816   5.9600   1.3795   3.6979   1.4560 2.262043 2.005747 
1 1 1  -31   19   23 o   14.331   0.6141  216.608   16.712  222.212   20.816  206.447   28.029   14.695   0.7083   13.967   1.0035 0.7281523 1.228248 
1 1 1  -31   19   24 o   15.852   0.6050  260.133   18.293  254.855   22.620  270.109   31.100   15.720   0.7194   15.985   0.9728 -0.2642059 1.209939 
1 1 1  -31   19   25 o   7.5832   0.9152   67.601   12.413   74.399   15.356   54.784   21.085   8.4019   0.9138   6.7644   1.5860 1.637577 1.830472 
1 1 1  -31   19   26 o   5.1012   0.9960   32.128   11.372   43.274   14.802   16.076   17.764   6.1651   1.2434   4.0373   1.5562 2.127778 1.991934 
1 1 1  -31   19   27 o   4.2437   0.9842   19.627   11.580   33.883   14.732  -3.4212   18.733   5.3535   1.3702   3.1340   1.4131 2.219488 1.968344 
1 1 1  -31   19   28 o   6.8120   1.0401   57.668   14.137   74.168   19.211   38.180   20.878   8.1668   1.1762   5.4572   1.7158 2.709639 2.080223 
1 1 1  -31   19   29 o   10.740   0.7437  126.884   15.885  128.153   21.475  125.350   23.605   10.855   0.9891   10.625   1.1109 0.2305546 1.487443 
1 1 1  -31   20    1 o   8.0272   1.2089   67.751   19.409   67.751   19.409   0.0000   0.0000   8.0272   1.2089  ?   ?       ?      ? 
1 1 1  -31   20    2 o   9.6494   1.0138   96.443   19.566   96.443   19.566   0.0000   0.0000   9.6494   1.0138  ?   ?       ?      ? 
1 1 1  -31   20    3 o   3.7900   1.1243   5.8326   14.211   15.297   15.567 -41.4933   34.809   4.0531   1.4781   3.5269   1.6944 0.5262418 2.248534 
1 1 1  -31   20    4 o   3.9311   1.2250   0.5650   17.144   4.9390   19.770 -12.6996   34.428   3.7298   1.5664   4.1325   1.8840 -0.4026968 2.450071 
1 1 1  -31   20    5 o   3.8248   1.2554 -19.1028   22.445 -19.0464   28.758 -19.1906   35.902   3.5864   1.6661   4.0631   1.8784 -0.4766974 2.510824 
1 1 1  -31   20    6 o   18.554   0.7181  347.352   24.571  380.411   45.157  333.448   29.286   19.050   1.1853   18.058   0.8109 0.9919796 1.436112 
1 1 1  -31   20    7 o   7.8620   1.1545   67.400   16.100   71.408   30.912   65.908   18.860   7.7971   1.9789   7.9268   1.1896 -0.1296887 2.308985 
1 1 1  -31   20    8 o   9.6280   0.9246   85.614   16.576  139.772   31.097   64.120   19.591   11.460   1.3567   7.7957   1.2565 3.664614 1.849190 
1 1 1  -31   20    9 o   9.4156   0.9965   94.729   16.447   98.579   30.778   93.190   19.458   9.3523   1.7084   9.4789   1.0264 -0.1265945 1.993062 
1 1 1  -31   20   10 f   7.0452   1.1705   58.971   15.419   45.373   29.133   64.263   18.173   6.2606   2.0332   7.8298   1.1605 -1.569199 2.341081 
1 1 1  -31   20   11 o   14.451   0.7343  213.335   19.775  227.502   35.432  206.926   23.833   14.699   1.2053   14.204   0.8390 0.4950666 1.468503 
1 1 1  -31   20   12 o   5.0319   1.1752   28.570   13.836   13.863   26.451   34.110   16.234   4.5373   1.8494   5.5264   1.4505 -0.9890718 2.350333 
1 1 1  -31   20   13 o   4.8062   1.0881   23.387   12.103   35.715   18.643   14.407   15.912   5.6194   1.5883   3.9931   1.4877 1.626273 2.176240 
1 1 1  -31   20   14 o   13.691   0.6111  192.278   16.627  224.165   24.274  164.092   22.822   14.776   0.8214   12.607   0.9051 2.169099 1.222265 
1 1 1  -31   20   15 o   9.9773   0.6948  102.969   13.829  111.973   20.425   95.347   18.793   10.377   0.9841   9.5772   0.9811 0.8002920 1.389606 
1 1 1  -31   20   16 o   9.7666   0.7210   98.882   13.936  120.237   20.597   80.854   18.925   10.757   0.9574   8.7765   1.0782 1.980046 1.441906 
1 1 1  -31   20   17 o   4.5207   1.0652   20.338   11.852   32.713   17.523   9.9018   16.091   5.3548   1.5484   3.6867   1.4632 1.668083 2.130365 
1 1 1  -31   20   18 f   2.9938   0.8832  -4.5019   10.187   13.583   14.412 -22.5557   14.400   3.8154   1.4170   2.1723   1.0548 1.643015 1.766448 
1 1 1  -31   20   19 o   10.759   0.6340  121.988   13.433  143.769   18.844   99.483   19.155   11.792   0.7990   9.7268   0.9846 2.065280 1.268052 
1 1 1  -31   20   20 o   5.6483   0.9963   37.023   11.707   51.011   16.520   22.913   16.593   6.7578   1.2689   4.5387   1.5362 2.219127 1.992526 
1 1 1  -31   20   21 o   9.0830   0.6999   87.605   12.637   94.561   17.493   80.011   18.277   9.4946   0.9212   8.6713   1.0539 0.8232384 1.399720 
1 1 1  -31   20   22 o   10.686   0.6287  119.291   13.417  114.627   18.377  124.615   19.635   10.469   0.8777   10.903   0.9005 -0.4339914 1.257464 
1 1 1  -31   20   23 o   6.0539   0.8873   39.595   10.642   24.693   13.985   60.093   16.402   4.6338   1.3948   7.4741   1.0973 -2.840301 1.774679 
1 1 1  -31   20   24 o   6.0506   0.9793   43.451   11.360   46.152   14.365   38.944   18.559   6.4310   1.1596   5.6703   1.5784 0.7606416 1.958569 
1 1 1  -31   20   25 o   7.6047   0.8938   67.451   12.114   71.774   14.839   58.812   20.978   8.2279   0.9017   6.9814   1.5434 1.246499 1.787539 
1 1 1  -31   20   26 o   6.9103   0.9334   55.186   12.352   56.597   16.018   53.116   19.401   7.1842   1.1148   6.6364   1.4973 0.5478077 1.866791 
1 1 1  -31   20   27 o   8.2511   0.8286   76.308   13.201   77.681   16.810   74.099   21.321   8.4694   0.9924   8.0328   1.3271 0.4365330 1.657116 
1 1 1  -31   20   28 o   3.6876   1.0637   11.645   12.441   14.385   17.414   8.7887   17.781   3.8303   1.5215   3.5449   1.4870 0.2853680 2.127442 
1 1 1  -31   21    1 o   5.4465   1.5845   33.516   18.300   33.516   18.300   0.0000   0.0000   5.4465   1.5845  ?   ?       ?      ? 
1 1 1  -31   21    2 o   7.6553   1.2162   61.987   18.621   61.987   18.621   0.0000   0.0000   7.6553   1.2162  ?   ?       ?      ? 
1 1 1  -31   21    3 o   7.3834   0.9130   59.631   12.847   41.476   17.915   78.852   18.433   6.0740   1.4867   8.6929   1.0602 -2.618882 1.826063 
1 1 1  -31   21    4 o   7.5214   0.9676   61.355   13.901   68.064   21.413   56.469   18.276   7.8584   1.4145   7.1844   1.3206 0.6739473 1.935110 
1 1 1  -31   21    5 o   4.3693   1.1186   18.757   12.545   15.639   19.685   20.890   16.279   4.2679   1.6400   4.4707   1.5216 -0.2027860 2.237155 
1 1 1  -31   21    6 o   3.3237   1.0084   0.5680   12.330 -10.2989   19.654   7.6202   15.833   3.0896   1.4142   3.5578   1.4379 -0.4681849 2.016788 
1 1 1  -31   21    7 o   12.305   0.6731  156.006   16.523  167.196   24.462  146.617   22.407   12.704   0.9628   11.906   0.9410 0.7982788 1.346239 
1 1 1  -31   21    8 o   11.489   0.6743  136.709   15.438  136.412   22.796  136.960   20.981   11.460   0.9946   11.518   0.9108 -0.5764294E-01 1.348641 
1 1 1  -31   21    9 o   6.4478   1.0350   45.992   13.006   53.889   19.617   39.799   17.373   6.9460   1.4585   5.9495   1.4688 0.9965301 2.069973 
1 1 1  -31   21   10 o   12.089   0.8525  157.687   18.308  147.445   34.230  161.791   21.668   11.646   1.4696   12.532   0.8645 -0.8861008 1.704997 
1 1 1  -31   21   11 o   9.1828   1.0610   98.227   16.579   81.218   30.511  105.353   19.749   8.2989   1.8816   10.067   0.9809 -1.767726 2.121957 
1 1 1  -31   21   12 o   4.3986   1.1807   15.643   13.064   25.871   24.977   11.791   15.329   5.0290   1.8658   3.7682   1.4474 1.260804 2.361402 
1 1 1  -31   21   13 o   10.470   0.8534  110.700   16.507  132.504   30.747  101.870   19.566   11.055   1.3907   9.8845   0.9897 1.170487 1.706899 
1 1 1  -31   21   14 o   12.754   0.7457  169.091   17.860  176.185   31.337  165.678   21.737   12.846   1.2197   12.661   0.8584 0.1847858 1.491492 
1 1 1  -31   21   15 f   4.4818   1.1733   20.166   13.220   15.890   25.314   21.770   15.501   4.4922   1.8172   4.4715   1.4846 0.2066517E-01 2.346513 
1 1 1  -31   21   16 o   3.1272   0.9907  -3.4371   12.464 -20.1211   23.602   3.0148   14.677   3.0920   1.4595   3.1625   1.3400 -0.7055640E-01 1.981332 
1 1 1  -31   21   17 o   5.0534   1.0506   31.778   12.997   3.9827   23.424   44.141   15.622   3.8348   1.6599   6.2720   1.2885 -2.437186 2.101276 
1 1 1  -31   21   18 o   9.8781   0.6888  102.537   13.587  110.082   19.816   95.843   18.666   10.223   0.9692   9.5336   0.9790 0.6889029 1.377589 
1 1 1  -31   21   19 o   5.5226   0.9366   34.006   11.671   56.895   16.652   11.910   16.361   7.2715   1.1450   3.7737   1.4824 3.497790 1.873163 
1 1 1  -31   21   20 o   7.8607   0.7953   66.538   12.461   72.743   17.691   60.427   17.556   8.2501   1.0721   7.4713   1.1749 0.7788358 1.590544 
1 1 1  -31   21   21 o   3.2619   0.9766   4.1195   10.955   4.7611   16.411   3.6038   14.714   3.3586   1.4197   3.1652   1.3414 0.1933155 1.953191 
1 1 1  -31   21   22 f   11.713   0.5884  142.928   13.751  131.495   18.757  156.208   20.217   11.206   0.8369   12.221   0.8272 -1.014095 1.176706 
1 1 1  -31   21   23 o   13.146   0.5492  180.547   14.384  182.313   19.581  178.478   21.198   13.242   0.7394   13.050   0.8122 0.1914101 1.098313 
1 1 1  -31   21   24 o   12.322   0.6364  156.215   15.117  143.316   18.717  180.414   25.636   11.688   0.8007   12.956   0.9894 -1.267242 1.272787 
1 1 1  -31   21   25 o   6.8703   0.8925   53.224   11.687   50.909   14.866   56.970   18.910   6.8144   1.0908   6.9262   1.4130 -0.1117687 1.785041 
1 1 1  -31   21   26 o   3.4409   0.9856   5.6510   10.727  -3.2381   13.590   20.347   17.474   2.6691   1.2035   4.2126   1.5611 -1.543446 1.971148 
1 1 1  -31   21   27 o   2.8851   0.9250  -5.3765   11.748 -13.2948   16.350   3.0738   16.891   2.5573   1.2094   3.2129   1.4000 -0.6556587 1.850091 
1 1 1  -31   22    1 o   6.9240   1.0081   50.562   13.718   32.734   17.670   77.607   21.763   5.3515   1.5571   8.4964   1.2807 -3.144876 2.016120 
1 1 1  -31   22    2 o   4.4816   1.1129   20.821   12.235   19.614   16.056   22.493   18.892   4.3378   1.5097   4.6255   1.6356 -0.2876658 2.225834 
1 1 1  -31   22    3 f   6.8454   0.9464   52.773   12.567   70.930   17.689   34.272   17.856   8.2133   1.0769   5.4775   1.5566 2.735764 1.892771 
1 1 1  -31   22    4 o   6.1211   1.0686   39.969   13.396   63.978   21.127   23.826   17.324   7.5581   1.4504   4.6842   1.5698 2.873893 2.137247 
1 1 1  -31   22    5 o   4.0453   1.0858   8.7295   12.661   28.765   20.649  -3.3412   16.028   5.0886   1.7138   3.0019   1.3336 2.086767 2.171533 
1 1 1  -31   22    6 o   4.8325   1.1211   24.007   12.533   35.257   19.868   16.572   16.152   5.5370   1.6615   4.1280   1.5056 1.408976 2.242231 
1 1 1  -31   22    7 o   5.0450   1.0530   29.380   12.422   12.056   19.548   41.111   16.087   4.0264   1.6081   6.0636   1.3600 -2.037155 2.106062 
1 1 1  -31   22    8 o   6.1789   1.0769   42.984   13.198   51.017   19.948   36.731   17.600   6.6884   1.5251   5.6695   1.5208 1.018818 2.153736 
1 1 1  -31   22    9 o   4.2100   1.0401   16.308   12.145  -0.9272   18.431   29.535   16.146   3.3130   1.4525   5.1070   1.4891 -1.793978 2.080221 
1 1 1  -31   22   10 o   4.3987   1.0484   16.867   11.996   35.217   18.137   2.5983   15.994   5.5300   1.5679   3.2674   1.3921 2.262660 2.096724 
1 1 1  -31   22   11 o   4.5024   1.0592   18.167   11.926   36.876   18.735   5.4226   15.463   5.6369   1.5919   3.3679   1.3975 2.269068 2.118303 
1 1 1  -31   22   12 o   2.6767   0.8598 -14.2804   10.653   4.5772   15.971 -29.3950   14.299   3.3544   1.4083   1.9991   0.9869 1.355345 1.719645 
1 1 1  -31   22   13 o   8.0324   0.8037   68.509   12.862   74.613   19.244   63.582   17.291   8.3460   1.1529   7.7188   1.1201 0.6272388 1.607406 
1 1 1  -31   22   14 o   5.7008   0.9239   34.792   12.162   66.128   17.827   7.5049   16.635   7.8561   1.1346   3.5456   1.4583 4.310490 1.847705 
1 1 1  -31   22   15 o   6.4483   0.9571   48.290   12.083   35.583   18.104   58.498   16.227   5.4970   1.5692   7.3996   1.0964 -1.902599 1.914298 
1 1 1  -31   22   16 o   4.3146   1.1492   11.977   12.732   35.919   24.390   3.0092   14.928   5.4632   1.8625   3.1660   1.3468 2.297196 2.298428 
1 1 1  -31   22   17 o   4.3073   1.1361   15.336   12.702   31.188   22.285   7.7079   15.459   5.1519   1.7794   3.4627   1.4129 1.689188 2.272140 
1 1 1  -31   22   18 o   8.2814   0.9100   69.204   14.296   97.432   25.713   56.573   17.199   9.3469   1.3755   7.2159   1.1918 2.131053 1.819942 
1 1 1  -31   22   19 o   4.0439   1.1048   13.360   11.973   23.921   21.404   8.5503   14.444   4.6605   1.7276   3.4273   1.3775 1.233209 2.209528 
1 1 1  -31   22   20 o   5.8933   1.1367   38.180   13.374   59.272   23.290   27.803   16.336   6.9363   1.6936   4.8504   1.5166 2.085940 2.273371 
1 1 1  -31   22   21 o   5.4633   1.1578   33.988   13.063   48.241   22.872   27.088   15.914   6.1542   1.7660   4.7723   1.4976 1.381862 2.315518 
1 1 1  -31   22   22 o   3.7197   1.0357   11.746   11.068   17.195   17.934   8.3933   14.067   4.0863   1.5665   3.3530   1.3552 0.7332301 2.071384 
1 1 1  -31   22   23 o   4.3020   1.0808   19.876   11.786   29.608   18.206   12.854   15.464   4.9042   1.6080   3.6997   1.4447 1.204481 2.161653 
1 1 1  -31   22   24 o   3.2394   0.9165   5.8756   9.7338   16.325   13.666  -4.8849   13.868   3.8492   1.3878   2.6295   1.1976 1.219728 1.833085 
1 1 1  -31   22   25 o   5.1651   1.0981   32.969   12.233   27.194   16.129   40.789   18.768   4.6832   1.5121   5.6469   1.5928 -0.9636931 2.196195 
1 1 1  -31   23    1 o   4.1611   1.0389   15.391   12.349   30.707   16.680  -3.1846   18.369   5.1420   1.5176   3.1802   1.4193 1.961813 2.077859 
1 1 1  -31   23    2 o   15.745   0.6586  259.376   20.275  257.773   26.072  261.829   32.252   15.759   0.8272   15.730   1.0252 0.2972412E-01 1.317276 
1 1 1  -31   23    3 o   5.4545   1.0701   34.521   12.147   29.917   16.929   39.405   17.440   5.0839   1.5356   5.8252   1.4907 -0.7413697 2.140162 
1 1 1  -31   23    4 o   3.3995   1.0272   3.4502   12.228   3.1717   19.032   3.6460   15.957   3.5057   1.5067   3.2932   1.3964 0.2124729 2.054314 
1 1 1  -31   23    5 o   3.4585   0.9992   5.9537   11.572  -6.6330   18.376   14.225   14.897   3.0543   1.3862   3.8627   1.4394 -0.8083854 1.998371 
1 1 1  -31   23    6 f   2.9101   0.9343  -6.0007   11.566  -7.5746   18.571  -5.0034   14.783   3.0372   1.3843   2.7830   1.2551 0.2541099 1.868505 
1 1 1  -31   23    7 o   6.6118   1.0391   48.772   13.287   62.746   20.872   39.250   17.229   7.4047   1.4613   5.8189   1.4777 1.585755 2.078205 
1 1 1  -31   23    8 o   3.5140   0.9908   5.5535   11.752 -12.2608   18.073   18.602   15.468   2.8316   1.3172   4.1964   1.4804 -1.364834 1.981548 
1 1 1  -31   23    9 o   10.700   0.6818  120.620   14.537  118.348   21.349  122.586   19.851   10.581   1.0089   10.819   0.9174 -0.2385244 1.363605 
1 1 1  -31   23   10 o   3.1930   0.9785   1.3949   11.316   0.0800   18.235   2.2185   14.431   3.3013   1.4462   3.0847   1.3185 0.2166519 1.957005 
1 1 1  -31   23   11 o   13.481   0.6129  190.622   16.403  177.248   24.111  202.144   22.380   12.998   0.9275   13.964   0.8013 -0.9660721 1.225734 
1 1 1  -31   23   12 o   5.5922   1.0291   34.186   12.194   55.112   18.839   19.098   15.997   6.9454   1.4045   4.2389   1.5044 2.706550 2.058114 
1 1 1  -31   23   13 o   3.4892   1.0053   7.9669   11.040   4.7214   17.126   10.275   14.442   3.4242   1.4490   3.5543   1.3939 -0.1301019 2.010592 
1 1 1  -31   23   14 o   3.4242   0.9821   3.7533   11.159   17.699   16.696  -7.5049   15.001   4.1554   1.5285   2.6931   1.2338 1.462225 1.964283 
1 1 1  -31   23   15 o   3.0876   0.9232   0.4343   10.667 -14.1052   16.419   11.055   14.033   2.6025   1.2250   3.5726   1.3814 -0.9701800 1.846357 
1 1 1  -31   23   16 o   6.2367   0.9678   44.071   11.741   54.959   17.703   35.519   15.689   6.9551   1.3210   5.5184   1.4148 1.436642 1.935626 
1 1 1  -31   23   17 o   2.6988   0.8638  -7.3019   10.166   2.0709   15.193 -14.9025   13.681   3.1142   1.3424   2.2833   1.0875 0.8309424 1.727603 
1 1 1  -31   23   18 o   7.5799   0.8500   63.993   12.337   79.766   17.874   49.644   17.049   8.6089   1.0381   6.5509   1.3462 2.057981 1.700003 
1 1 1  -31   23   19 o   6.6830   0.9082   50.558   11.840   62.020   17.339   40.543   16.207   7.5117   1.1541   5.8542   1.4026 1.657553 1.816419 
1 1 1  -31   23   20 o   3.4542   0.9881   9.1665   10.579   6.9887   16.091   10.825   14.040   3.4032   1.4200   3.5051   1.3744 -0.1018929 1.976239 
1 1 1  -31   23   21 o   5.6187   0.9984   37.882   11.488   49.299   16.490   27.115   16.014   6.5028   1.3131   4.7346   1.5043 1.768239 1.996831 
1 1 1  -31   23   22 o   4.0342   1.0456   18.254   11.157   13.436   17.626   21.476   14.413   3.8040   1.5242   4.2644   1.4318 -0.4603994 2.091233 
1 1 1  -31   23   23 o   3.0845   0.9195  -2.9823   10.654   17.253   16.340 -17.9478   14.052   3.9699   1.5016   2.1991   1.0616 1.770775 1.838955 
1 1 1  -31   24    1 o   7.2526   1.0824   50.153   14.783   31.503   17.376   99.024   28.129   5.1724   1.5543   9.3327   1.5070 -4.160350 2.164896 
1 1 1  -31   24    2 o   10.902   0.7467  127.524   15.874  130.675   20.514  122.822   25.062   11.153   0.9196   10.651   1.1765 0.5021610 1.493310 
1 1 1  -31   24    3 o   15.369   0.5883  246.266   18.053  232.941   25.719  259.206   25.346   14.937   0.8609   15.801   0.8020 -0.8636875 1.176617 
1 1 1  -31   24    4 o   11.805   0.6773  144.988   15.876  170.693   23.969  124.899   21.190   12.735   0.9411   10.874   0.9743 1.860952 1.354578 
1 1 1  -31   24    5 o   8.9173   0.8059   84.630   14.288   97.221   21.554   74.761   19.083   9.5053   1.1338   8.3293   1.1455 1.176098 1.611747 
1 1 1  -31   24    6 o   5.5474   1.0940   36.137   12.447   37.297   19.569   35.349   16.130   5.5823   1.6427   5.5126   1.4453 0.6973076E-01 2.188034 
1 1 1  -31   24    7 o   9.0915   0.7869   86.749   14.143  106.185   21.895   72.833   18.527   9.9529   1.0999   8.2300   1.1256 1.722948 1.573806 
1 1 1  -31   24    8 o   3.0144   0.9408  -2.6855   11.466 -12.9184   17.615   4.8380   15.104   2.7571   1.2885   3.2717   1.3713 -0.5146818 1.881684 
1 1 1  -31   24    9 o   7.2014   0.9023   56.279   12.554   72.547   19.309   44.367   16.523   8.1802   1.1803   6.2226   1.3652 1.957622 1.804652 
1 1 1  -31   24   10 o   4.4548   1.1076   21.305   12.161   26.616   18.719   17.427   15.995   4.8052   1.6317   4.1045   1.4981 0.7006507 2.215108 
1 1 1  -31   24   11 o   5.2974   1.0451   30.780   11.857   48.148   18.582   18.852   15.399   6.4118   1.4792   4.1829   1.4769 2.228899 2.090273 
1 1 1  -31   24   12 o   7.6524   0.8650   64.981   12.877   61.542   18.778   68.033   17.691   7.3653   1.3234   7.9395   1.1141 -0.5742192 1.729944 
1 1 1  -31   24   13 o   5.7728   1.0224   38.077   12.165   55.601   18.345   24.325   16.252   6.9539   1.3678   4.5918   1.5199 2.362134 2.044725 
1 1 1  -31   24   14 o   6.1918   0.9829   44.262   11.827   49.856   17.814   39.852   15.817   6.5382   1.4042   5.8453   1.3758 0.6929278 1.965857 
1 1 1  -31   24   15 o   4.3841   0.9751   21.844   10.795   5.5701   16.587   33.804   14.220   3.3810   1.4281   5.3871   1.3282 -2.006048 1.950272 
1 1 1  -31   24   16 o   6.6888   0.9156   51.723   11.852   44.952   17.688   57.240   15.966   6.1323   1.4627   7.2453   1.1018 -1.112965 1.831219 
1 1 1  -31   24   17 o   3.2439   0.9510   2.3193   10.506   15.936   16.357  -7.2416   13.707   3.9498   1.5004   2.5379   1.1688 1.411910 1.901908 
1 1 1  -31   24   18 o   5.5456   0.9926   37.580   11.221   28.650   16.776   44.810   15.094   4.8536   1.5395   6.2376   1.2534 -1.384049 1.985198 
1 1 1  -31   24   19 o   4.4836   1.0547   24.051   11.058   23.623   16.122   24.432   15.197   4.4520   1.5142   4.5151   1.4686 -0.6304264E-01 2.109404 
1 1 1  -31   24   20 o   5.5010   0.9993   37.411   11.330   27.707   16.450   46.171   15.629   4.7333   1.5269   6.2687   1.2896 -1.535342 1.998626 
1 1 1  -31   24   21 o   3.2736   0.9532   5.5175   10.329   15.272   15.624  -2.0544   13.766   3.8159   1.4623   2.7313   1.2231 1.084655 1.906385 
1 1 1  -31   25    1 o   5.8352   1.4684   40.563   17.124   40.563   17.124   0.0000   0.0000   5.8352   1.4684  ?   ?       ?      ? 
1 1 1  -31   25    2 o   3.6578   1.1309   5.6607   13.877   9.7302   15.349 -12.5472   32.468   3.5378   1.4206   3.7778   1.7601 -0.2400656 2.261890 
1 1 1  -31   25    3 o   4.2964   1.2587   14.797   15.536   13.969   17.651   17.646   32.731   3.9165   1.5394   4.6763   1.9920 -0.7598147 2.517436 
1 1 1  -31   25    4 o   9.0546   0.9814   97.126   16.371  115.065   21.664   73.244   24.996   10.347   1.0469   7.7625   1.6603 2.584107 1.962772 
1 1 1  -31   25    5 o   3.6277   1.0888   3.4129   13.951  -6.2687   18.358   16.645   21.462   3.0245   1.3777   4.2309   1.6864 -1.206327 2.177608 
1 1 1  -31   25    6 o   8.5912   0.9398   81.947   16.070   74.456   21.497   91.436   24.195   8.1584   1.3174   9.0240   1.3406 -0.8655691 1.879575 
1 1 1  -31   25    7 o   10.704   0.7883  122.616   16.482   91.081   22.089  162.232   24.758   9.0923   1.2147   12.315   1.0052 -3.222943 1.576681 
1 1 1  -31   25    8 o   8.4079   0.7979   77.012   13.326   76.561   19.951   77.375   17.907   8.3435   1.1956   8.4723   1.0568 -0.1287746 1.595704 
1 1 1  -31   25    9 o   4.6273   1.0860   24.908   11.603   26.351   18.097   23.900   15.121   4.7247   1.6043   4.5300   1.4642 0.1946716 2.172004 
1 1 1  -31   25   10 o   8.0375   0.8703   71.978   13.182   97.579   19.479   50.349   17.905   9.5251   1.0225   6.5498   1.4086 2.975278 1.740644 
1 1 1  -31   25   11 o   4.0553   1.0243   14.998   11.054   29.452   17.095   4.6116   14.492   4.9403   1.5525   3.1704   1.3368 1.769867 2.048697 
1 1 1  -31   25   12 o   2.5420   0.8360  -9.3423   10.244 -15.8696   16.427  -5.1888   13.104   2.5221   1.1984   2.5620   1.1658 -0.3990030E-01 1.671931 
1 1 1  -31   25   13 o   5.0654   1.0221   31.705   11.327   21.091   17.579   39.240   14.811   4.3255   1.5718   5.8054   1.3071 -1.479869 2.044270 
1 1 1  -31   25   14 o   10.093   0.6981  110.611   13.929   97.626   20.340  122.079   19.114   9.4642   1.0746   10.722   0.8913 -1.257996 1.396124 
1 1 1  -31   25   15 o   4.8602   1.0429   28.817   11.762   16.507   17.478   39.008   15.902   4.0087   1.5441   5.7118   1.4024 -1.703086 2.085845 
1 1 1  -31   25   16 o   5.5925   1.0421   38.093   11.782   40.668   17.514   35.964   15.924   5.7459   1.5058   5.4392   1.4409 0.3067222 2.084134 
1 1 1  -31   25   17 o   4.2704   0.9760   20.979   10.654   6.3710   15.936   32.784   14.326   3.3217   1.4013   5.2191   1.3591 -1.897373 1.952100 
1 1 1  -31   25   18 o   7.8818   0.8214   71.945   12.173   56.777   18.017   84.683   16.511   6.9062   1.3528   8.8574   0.9320 -1.951222 1.642807 
1 1 1  -31   26    1 o   4.1400   1.1644   16.180   13.451   14.387   15.996   20.509   24.851   3.8218   1.4757   4.4582   1.8015 -0.6364009 2.328775 
1 1 1  -31   26    2 o   3.0796   0.9713  -2.7342   12.624   8.6689   13.810 -60.6969   31.135   3.3458   1.3461   2.8134   1.4005 0.5323958 1.942523 
1 1 1  -31   26    3 o   4.2789   1.2252   17.719   16.556   24.910   19.399  -1.5600   31.764   4.5938   1.6538   3.9640   1.8081 0.6297379 2.450387 
1 1 1  -31   26    4 o   3.9583   1.2292   5.8846   16.342   2.5868   18.818   16.002   32.961   3.3735   1.4737   4.5430   1.9677 -1.169459 2.458374 
1 1 1  -31   26    5 o   3.5110   1.1372 -10.4510   15.816 -19.8131   18.511   14.860   30.437   2.6009   1.2458   4.4211   1.9029 -1.820210 2.274466 
1 1 1  -31   26    6 o   6.2689   1.3297   50.510   16.721   48.622   19.434   55.893   32.814   6.2987   1.5526   6.2390   2.1590 0.5973291E-01 2.659303 
1 1 1  -31   26    7 o   4.6658   1.2907   23.880   15.883   23.782   18.121   24.206   32.994   4.5046   1.6009   4.8270   2.0252 -0.3224063 2.581486 
1 1 1  -31   26    8 o   6.4700   1.2609   41.864   16.127   23.877   18.711   93.830   31.805   4.5142   1.6243   8.4258   1.9290 -3.911601 2.521766 
1 1 1  -31   26    9 o   4.7384   1.1531   26.363   13.530   17.841   18.467   36.238   19.880   4.1242   1.5875   5.3526   1.6729 -1.228333 2.306254 
1 1 1  -31   26   10 o   5.5332   1.0764   39.261   13.819   56.727   18.358   16.427   20.990   6.9410   1.3711   4.1254   1.6597 2.815570 2.152753 
1 1 1  -31   26   11 o   5.7799   1.0187   42.646   13.811   64.291   18.279   13.853   21.082   7.5713   1.2071   3.9885   1.6413 3.582707 2.037379 
1 1 1  -31   26   12 o   6.1680   1.0598   46.776   12.944   45.952   18.179   47.623   18.437   6.1112   1.4987   6.2247   1.4988 -0.1135054 2.119615 
1 1 1  -31   26   13 o   4.8322   1.0414   28.968   11.006   25.869   17.102   31.159   14.380   4.5905   1.5596   5.0738   1.3804 -0.4833317 2.082722 
1 1 1  -31   26   14 o   5.1906   1.0291   33.732   11.272   27.808   16.880   38.499   15.143   4.7244   1.5483   5.6568   1.3561 -0.9324608 2.058177 
1 1 1  -31   26   15 o   4.8373   0.9865   29.513   10.933   15.377   16.819   39.856   14.387   3.8637   1.5073   5.8108   1.2731 -1.947124 1.972993 
1 1 1  -31   27    1 o   6.0205   1.1405   49.988   14.189   56.506   16.956   34.768   25.913   6.9553   1.2656   5.0858   1.8978 1.869545 2.281059 
1 1 1  -31   27    2 o   6.8163   1.0574   59.001   13.732   64.134   17.029   49.454   23.222   7.5818   1.1230   6.0509   1.7919 1.530866 2.114745 
1 1 1  -31   27    3 o   3.9255   1.1353   12.427   14.151   4.7954   18.447   23.342   22.060   3.3946   1.4712   4.4564   1.7296 -1.061829 2.270655 
1 1 1  -31   27    4 o   5.1710   1.1953   33.634   14.326   25.163   18.922   45.011   21.929   4.5293   1.6330   5.8127   1.7459 -1.283407 2.390579 
1 1 1  -31   27    5 o   10.727   0.7826  129.222   16.506  138.536   22.084  117.432   24.846   11.288   0.9782   10.167   1.2219 1.121326 1.565224 
1 1 1  -31   27    6 o   6.6464   1.1103   56.787   14.690   66.660   19.929   45.038   21.739   7.4701   1.3849   5.8226   1.7360 1.647517 2.220689 
1 1 1  -31   27    7 o   4.0980   1.1343   16.805   15.290   28.887   17.733 -18.2111   30.188   4.7894   1.5878   3.4066   1.6204 1.382818 2.268658 
1 1 1  -31   27    8 o   6.7278   1.2266   63.824   16.772   70.295   19.688   46.706   32.023   7.8358   1.2563   5.6199   2.1072 2.215882 2.453283 
1 1 1  -31   27    9 o   3.6492   1.1088   8.0310   14.508   14.837   16.741 -12.4988   29.075   3.8276   1.5008   3.4708   1.6326 0.3568213 2.217666 
1 1 1  -30    0    1 o   18.654   1.0462  353.389   38.752   0.0000   0.0000  353.389   38.752   18.654   1.0462   18.654   1.0462 -0.000000 0.000000 
1 1 1  -30    0    2 f   7.1722   1.4299   67.403   18.530   43.701   27.563   86.951   25.031   5.4423   2.4061   8.9021   1.5455 -0.000000 0.000000 
1 1 1  -30    0    3 o   13.800   0.8772  200.038   23.202  168.000   34.108  227.632   31.654   12.675   1.3878   14.926   1.0731 -0.000000 0.000000 
1 1 1  -30    0    4 o   33.956   0.8114  1166.97   54.871  1131.29   79.066  1200.12   76.213   33.441   1.1856   34.471   1.1081 -0.000000 0.000000 
1 1 1  -30    0    5 o   44.871   0.9108  2036.17   81.564  2076.00  117.047  1998.58  113.724   45.295   1.2944   44.446   1.2818 -0.000000 0.000000 
1 1 1  -30    0    6 o   10.775   1.0067  124.649   20.169  111.913   29.984  135.175   27.258   10.165   1.5911   11.385   1.2338 -0.000000 0.000000 
1 1 1  -30    0    7 o   5.7499   1.4449   42.012   16.123   64.973   25.427   26.571   20.851   7.2985   2.0142   4.2013   2.0723 -0.000000 0.000000 
1 1 1  -30    0    8 o   5.0052   1.5672   36.143   16.488   42.917   25.185   31.062   21.812   5.4532   2.2937   4.5573   2.1363 -0.000000 0.000000 
1 1 1  -30    0    9 o   8.5259   1.1105   80.344   16.892   81.648   25.590   79.337   22.487   8.5278   1.6882   8.5239   1.4433 -0.000000 0.000000 
1 1 1  -30    0   10 f   28.239   0.7620  809.053   42.705  767.831   62.324  845.537   58.633   27.539   1.1360   28.940   1.0159 -0.000000 0.000000 
1 1 1  -30    0   11 o   23.938   0.9875  579.156   47.093   0.0000   0.0000  579.156   47.093   23.938   0.9875   23.938   0.9875 -0.000000 0.000000 
1 1 1  -30    0   12 o   5.9176   1.9937   45.812   21.091   0.0000   0.0000   45.812   21.091   5.9176   1.9937   5.9176   1.9937 -0.000000 0.000000 
1 1 1  -30    0   13 o   8.7757   1.4299   83.673   23.096   0.0000   0.0000   83.673   23.096   8.7757   1.4299   8.7757   1.4299 -0.000000 0.000000 
1 1 1  -30    0   14 o   13.214   1.0702  179.185   27.856   0.0000   0.0000  179.185   27.856   13.214   1.0702   13.214   1.0702 -0.000000 0.000000 
1 1 1  -30    0   15 o   27.424   1.0047  759.737   54.937   0.0000   0.0000  759.737   54.937   27.424   1.0047   27.424   1.0047 -0.000000 0.000000 
1 1 1  -30    0   16 o   2.4186   1.5729  -1.0823   18.301   0.0000   0.0000  -1.0823   18.301   2.4186   1.5729   2.4186   1.5729 -0.000000 0.000000 
1 1 1  -30    0   17 o   27.718   0.9872  776.148   54.568   0.0000   0.0000  776.148   54.568   27.718   0.9872   27.718   0.9872 -0.000000 0.000000 
1 1 1  -30    0   18 o   18.376   0.9605  342.468   35.079   0.0000   0.0000  342.468   35.079   18.376   0.9605   18.376   0.9605 -0.000000 0.000000 
1 1 1  -30    0   19 o   4.2775   1.9989   27.378   19.084   0.0000   0.0000   27.378   19.084   4.2775   1.9989   4.2775   1.9989 -0.000000 0.000000 
1 1 1  -30    0   20 o   22.998   0.9520  535.105   43.618   0.0000   0.0000  535.105   43.618   22.998   0.9520   22.998   0.9520 -0.000000 0.000000 
1 1 1  -30    0   21 o   10.860   1.1210  122.747   23.753   0.0000   0.0000  122.747   23.753   10.860   1.1210   10.860   1.1210 -0.000000 0.000000 
1 1 1  -30    0   22 o   2.2886   1.5451  -8.9963   20.597  -8.9963   20.597   0.0000   0.0000   2.2886   1.5451   2.2886   1.5451 -0.000000 0.000000 
1 1 1  -30    0   23 o   10.425   1.3489  115.503   26.826  115.503   26.826   0.0000   0.0000   10.425   1.3489   10.425   1.3489 -0.000000 0.000000 
1 1 1  -30    0   24 o   23.947   1.0328  581.934   49.256  581.934   49.256   0.0000   0.0000   23.947   1.0328   23.947   1.0328 -0.000000 0.000000 
1 1 1  -30    0   25 o   5.6459   2.1339   44.270   22.586   44.270   22.586   0.0000   0.0000   5.6459   2.1339   5.6459   2.1339 -0.000000 0.000000 
1 1 1  -30    0   26 o   22.998   1.0256  537.695   46.959  537.695   46.959   0.0000   0.0000   22.998   1.0256   22.998   1.0256 -0.000000 0.000000 
1 1 1  -30    0   27 o   5.2089   2.1357   39.329   21.960   39.329   21.960   0.0000   0.0000   5.2089   2.1357   5.2089   2.1357 -0.000000 0.000000 
1 1 1  -30    0   28 o   3.0682   1.2836   10.782   13.633   16.135   20.253   6.3475   18.435   3.3890   1.9248   2.7474   1.6988 -0.000000 0.000000 
1 1 1  -30    0   29 o   10.015   0.9003  107.468   17.050  102.469   25.283  111.637   23.090   9.7386   1.3775   10.291   1.1597 -0.000000 0.000000 
1 1 1  -30    0   30 o   15.854   0.7056  257.665   22.035  260.279   33.076  255.579   29.547   15.906   1.0503   15.803   0.9425 -0.000000 0.000000 
1 1 1  -30    0   31 o   2.5640   1.1449   2.5639   12.464   9.3878   19.042  -2.5509   16.486   2.9228   1.7687   2.2052   1.4544 -0.000000 0.000000 
1 1 1  -30    0   32 o   6.4417   1.2488   56.728   14.650   32.911   22.234   75.002   19.476   4.5890   2.1562   8.2945   1.2603 -0.000000 0.000000 
1 1 1  -30    0   33 o   9.8339   0.8680  103.036   16.277  109.339   24.478   98.041   21.793   10.092   1.2669   9.5760   1.1870 -0.000000 0.000000 
1 1 1  -30    0   34 o   7.0612   1.2249   60.186   14.973   65.166   21.737   55.691   20.654   7.4144   1.6812   6.7081   1.7818 -0.000000 0.000000 
1 1 1  -30    0   35 o   11.493   0.7952  139.699   17.829  138.450   26.056  140.798   24.448   11.419   1.1690   11.568   1.0783 -0.000000 0.000000 
1 1 1  -30    0   36 o   4.7332   1.3864   33.926   13.110   35.777   18.192   31.926   18.909   4.9420   1.9279   4.5245   1.9928 -0.000000 0.000000 
1 1 1  -30    0   37 o   13.063   0.7500  179.711   19.252  175.689   27.934  183.350   26.571   12.895   1.1016   13.230   1.0181 -0.000000 0.000000 
1 1 1  -30    0   38 o   2.9792   1.2350   12.745   12.430   10.458   18.384   14.670   16.870   2.8708   1.7375   3.0876   1.7555 -0.000000 0.000000 
1 1 1  -30    0   39 o   3.3470   1.2325   16.663   12.367   28.402   16.837   2.9100   18.225   4.2221   1.8809   2.4720   1.5933 -0.000000 0.000000 
1 1 1  -30    0   40 o   4.3749   1.2780   29.335   13.246   45.896   18.725   12.746   18.740   5.7822   1.8391   2.9676   1.7751 -0.000000 0.000000 
1 1 1  -30    1    1 o   10.128   0.8185  100.375   16.034  118.868   27.095   90.409   19.891   10.806   1.2537   9.4489   1.0526 1.357442 1.636943 
1 1 1  -30    1    2 o   35.763   0.7064  1285.45   48.016  1319.27   82.265  1267.98   59.134   36.057   1.1408   35.469   0.8336 0.5873070 1.412895 
1 1 1  -30    1    3 o   13.916   0.5887  195.217   16.379  200.681   23.147  189.739   23.179   14.113   0.8201   13.719   0.8448 0.3933048 1.177352 
1 1 1  -30    1    4 o   37.731   0.5919  1434.90   44.660  1417.69   63.116  1452.15   63.202   37.503   0.8415   37.959   0.8325 -0.4562454 1.183705 
1 1 1  -30    1    5 o   17.271   0.5432  300.297   18.762  302.755   26.516  297.831   26.550   17.343   0.7645   17.200   0.7718 0.1426926 1.086311 
1 1 1  -30    1    6 o   17.685   0.5379  314.822   19.022  323.016   26.938  306.671   26.865   17.916   0.7518   17.454   0.7696 0.4618073 1.075865 
1 1 1  -30    1    7 o   22.826   0.5200  524.201   23.739  523.679   33.608  524.722   33.536   22.814   0.7366   22.837   0.7342 -0.2315712E-01 1.040025 
1 1 1  -30    1    8 o   27.253   0.5307  747.700   28.914  719.900   40.858  775.589   40.924   26.742   0.7639   27.764   0.7370 -1.021416 1.061487 
1 1 1  -30    1    9 o   8.5784   0.8429   73.014   13.882   81.043   23.654   68.795   17.146   8.9132   1.3269   8.2436   1.0399 0.6696568 1.685886 
1 1 1  -30    1   10 o   3.7362   1.0607   7.3631   11.891   4.1625   19.486   9.2624   15.010   3.7765   1.5681   3.6959   1.4289 0.8066821E-01 2.121457 
1 1 1  -30    1   11 o   5.9114   1.0271   39.384   12.481   21.726   21.009   49.016   15.516   4.8714   1.7245   6.9513   1.1161 -2.079913 2.054157 
1 1 1  -30    1   12 o   6.0797   1.1279   38.796   14.834   19.306   20.874   58.682   21.085   4.7137   1.7128   7.4457   1.4681 -2.732064 2.255872 
1 1 1  -30    1   13 o   15.669   0.7035  248.880   21.999  263.313   30.804  233.855   31.427   16.141   0.9542   15.197   1.0340 0.9436646 1.407017 
1 1 1  -30    1   14 o   12.778   0.7527  165.514   19.236  164.310   27.225  166.714   27.182   12.731   1.0692   12.826   1.0597 -0.9433270E-01 1.505381 
1 1 1  -30    1   15 o   4.8506   1.1080   22.807   13.102   34.333   17.778   9.1060   19.384   5.6806   1.5304   4.0205   1.6027 1.660115 2.216013 
1 1 1  -30    1   16 o   14.504   0.7140  213.143   20.710  208.696   29.242  217.618   29.335   14.350   1.0188   14.657   1.0007 -0.3069658 1.428087 
1 1 1  -30    1   17 o   10.810   0.7730  118.769   16.693  117.172   24.088  120.244   23.154   10.736   1.1219   10.884   1.0636 -0.1488466 1.545920 
1 1 1  -30    1   18 o   3.4617   0.9896   0.2798   11.923 -17.5829   17.548   15.599   16.251   2.7172   1.2750   4.2061   1.5137 -1.488872 1.979155 
1 1 1  -30    1   19 o   11.071   0.7559  124.302   16.722  131.413   24.152  117.753   23.176   11.376   1.0615   10.766   1.0764 0.6097994 1.511757 
1 1 1  -30    1   20 o   18.452   0.6580  344.746   24.276  348.223   34.747  341.430   33.932   18.541   0.9370   18.363   0.9239 0.1784763 1.315902 
1 1 1  -30    1   21 o   6.3537   1.5476   43.459   19.484   43.459   19.484   0.0000   0.0000   6.3537   1.5476  ?   ?       ?      ? 
1 1 1  -30    1   22 o   15.783   0.7112  251.094   22.451  251.094   22.451   0.0000   0.0000   15.783   0.7112  ?   ?       ?      ? 
1 1 1  -30    1   23 o   21.195   0.7297  457.718   30.855  419.089   43.505  496.813   43.767   20.280   1.0726   22.111   0.9897 -1.831289 1.459493 
1 1 1  -30    1   24 o   12.560   0.8264  162.286   20.526  133.664   28.783  191.901   29.278   11.403   1.2621   13.717   1.0673 -2.313368 1.652825 
1 1 1  -30    1   25 o   5.5687   1.2457   32.691   15.552   31.418   22.123   33.934   21.867   5.4864   1.7708   5.6510   1.7526 -0.1645684 2.491457 
1 1 1  -30    1   26 o   4.7424   1.1394   19.796   14.345   35.980   19.641   1.2958   21.000   5.7592   1.6311   3.7256   1.5915 2.033616 2.278891 
1 1 1  -30    1   27 o   5.1098   1.2288   26.567   15.016   25.559   21.102   27.602   21.372   5.0389   1.7320   5.1807   1.7435 -0.1417928 2.457612 
1 1 1  -30    1   28 o   7.9536   0.9028   65.116   13.057   71.223   23.386   62.350   15.738   8.1083   1.4973   7.7989   1.0090 0.3094926 1.805518 
1 1 1  -30    1   29 o   6.4912   0.8053   44.554   10.099   35.792   14.193   53.538   14.372   5.7587   1.2667   7.2237   0.9948 -1.465025 1.610647 
1 1 1  -30    1   30 o   5.0015   0.9486   27.318   9.7480   23.459   13.997   30.954   13.584   4.6690   1.3931   5.3340   1.2879 -0.6650028 1.897259 
1 1 1  -30    1   31 o   12.035   0.5417  148.676   12.926  167.115   18.026  129.158   18.546   12.827   0.7027   11.244   0.8247 1.583143 1.083449 
1 1 1  -30    1   32 o   2.6218   0.8221  -3.3037   8.6039  -0.8995   11.608  -6.2348   12.817   2.6837   1.1651   2.5600   1.1602 0.1237350 1.644229 
1 1 1  -30    1   33 o   19.090   0.4792  370.737   18.289  377.116   25.722  364.215   26.010   19.261   0.6677   18.919   0.6874 0.3415012 0.9583110 
1 1 1  -30    1   34 o   8.9761   0.6464   84.754   11.130   57.267   15.509  113.946   15.982   7.4017   1.0476   10.550   0.7574 -3.148651 1.292764 
1 1 1  -30    1   35 o   5.4473   0.9067   33.159   9.7320   36.301   13.727   29.984   13.800   5.7265   1.2348   5.1681   1.3280 0.5584517 1.813363 
1 1 1  -30    1   36 o   10.457   0.5700  113.484   11.900  120.315   16.777  106.567   16.882   10.787   0.7776   10.127   0.8335 0.6597281 1.139909 
1 1 1  -30    1   37 o   5.3070   0.8556   31.580   9.5695   48.010   13.641   15.660   13.428   6.7265   1.0140   3.8875   1.3784 2.838995 1.711220 
1 1 1  -30    1   38 o   5.1216   0.9172   30.267   9.5532   37.287   13.541   23.312   13.479   5.7423   1.2169   4.5009   1.3726 1.241396 1.834379 
1 1 1  -30    1   39 o   11.216   0.5487  131.605   12.279  120.965   17.262  142.504   17.471   10.738   0.8038   11.693   0.7471 -0.9540930 1.097353 
1 1 1  -30    1   40 o   4.2565   0.9358   21.415   9.8165   7.5037   15.278   31.197   12.811   3.3517   1.3898   5.1614   1.2535 -1.809711 1.871624 
1 1 1  -30    2    1 o   8.1788   1.0359   75.741   15.243   52.557   25.409   88.775   19.052   6.9908   1.8049   9.3669   1.0170 -2.376132 2.071708 
1 1 1  -30    2    2 o   9.8449   0.8281   94.150   15.795  115.970   26.674   82.367   19.601   10.675   1.2494   9.0152   1.0871 1.659350 1.656160 
1 1 1  -30    2    3 o   6.2062   1.1102   42.580   13.534   33.361   23.114   47.389   16.696   5.6991   1.8070   6.7133   1.2904 -1.014208 2.220409 
1 1 1  -30    2    4 o   14.122   0.6842  199.521   18.514  208.600   31.301  194.637   22.960   14.347   1.0909   13.898   0.8260 0.4490137 1.368363 
1 1 1  -30    2    5 o   13.941   0.6870  197.949   18.138  191.621   30.846  201.293   22.425   13.745   1.1221   14.138   0.7931 -0.3924046 1.374050 
1 1 1  -30    2    6 o   24.018   0.6342  582.681   28.982  580.255   49.183  583.971   35.872   23.946   1.0270   24.090   0.7445 -0.1441441 1.268464 
1 1 1  -30    2    7 o   4.5192   1.0985   19.213   12.565   6.2093   20.696   26.803   15.812   3.9763   1.6300   5.0621   1.4730 -1.085821 2.196924 
1 1 1  -30    2    8 o   10.946   0.7302  115.174   15.550  150.150   25.913   95.492   19.439   12.175   1.0642   9.7167   1.0003 2.458506 1.460460 
1 1 1  -30    2    9 o   20.868   0.6222  440.000   24.702  437.124   41.897  441.532   30.583   20.787   1.0078   20.949   0.7299 -0.1618748 1.244355 
1 1 1  -30    2   10 o   13.227   0.6626  173.570   16.850  187.983   28.487  165.814   20.897   13.625   1.0454   12.828   0.8145 0.7972221 1.325227 
1 1 1  -30    2   11 o   8.6450   0.8492   71.582   13.794  107.621   22.974   51.269   17.249   10.300   1.1153   6.9900   1.2810 3.310103 1.698473 
1 1 1  -30    2   12 o   14.466   0.6510  218.495   17.820  186.935   29.245  237.135   22.475   13.581   1.0767   15.351   0.7320 -1.770387 1.301985 
1 1 1  -30    2   13 o   13.107   0.6869  177.136   17.277  160.586   28.013  187.296   21.948   12.580   1.1134   13.633   0.8049 -1.053119 1.373849 
1 1 1  -30    2   14 o   5.8066   0.9190   30.739   14.084   73.519   19.740 -13.6125   20.099   8.5053   1.1605   3.1079   1.4254 5.397392 1.838032 
1 1 1  -30    2   15 o   22.857   0.6825  528.638   31.195  523.926   44.409  533.228   43.830   22.754   0.9759   22.961   0.9544 -0.2069855 1.365014 
1 1 1  -30    2   16 o   16.126   0.6959  263.341   22.442  265.174   31.582  261.470   31.896   16.184   0.9757   16.067   0.9926 0.1168690 1.391841 
1 1 1  -30    2   17 o   31.421   0.7327  1001.34   46.043  991.678   65.063  1011.04   65.166   31.267   1.0404   31.575   1.0319 -0.3073616 1.465402 
1 1 1  -30    2   18 o   17.893   0.6696  324.068   23.949  326.148   33.360  321.856   34.401   17.956   0.9289   17.830   0.9647 0.1265221 1.339226 
1 1 1  -30    2   19 o   12.036   0.7561  150.220   17.713  112.779   25.348  185.948   24.762   10.515   1.2054   13.558   0.9132 -3.043712 1.512207 
1 1 1  -30    2   20 o   16.833   0.9454  287.105   31.826  287.105   31.826   0.0000   0.0000   16.833   0.9454  ?   ?       ?      ? 
1 1 1  -30    2   21 o   5.1242   1.3366   27.970   13.841   27.970   13.841   0.0000   0.0000   5.1242   1.3366  ?   ?       ?      ? 
1 1 1  -30    2   22 o   14.793   0.7203  220.640   21.311  220.640   21.311   0.0000   0.0000   14.793   0.7203  ?   ?       ?      ? 
1 1 1  -30    2   23 o   3.7950   1.6036   2.5672   20.928   2.5672   20.928   0.0000   0.0000   3.7950   1.6036  ?   ?       ?      ? 
1 1 1  -30    2   24 o   15.620   0.7590  249.390   23.638  271.528   33.442  227.284   33.418   16.328   1.0241   14.911   1.1206 1.416083 1.518017 
1 1 1  -30    2   25 o   14.073   0.7758  202.527   21.834  200.542   30.906  204.505   30.851   14.002   1.1036   14.144   1.0906 -0.1413450 1.551566 
1 1 1  -30    2   26 f   16.499   0.7410  278.731   24.416  294.919   34.468  262.425   34.593   16.992   1.0142   16.006   1.0806 0.9861050 1.482028 
1 1 1  -30    2   27 o   15.475   0.6294  240.739   18.061  252.345   32.601  235.599   21.694   15.690   1.0389   15.260   0.7108 0.4299736 1.258800 
1 1 1  -30    2   28 o   5.0099   1.0741   24.916   11.234   34.598   19.492   20.100   13.747   5.6258   1.6349   4.3940   1.3935 1.231843 2.148242 
1 1 1  -30    2   29 o   10.775   0.5706  118.594   12.242  127.354   17.013  109.187   17.631   11.200   0.7595   10.350   0.8517 0.8495846 1.141147 
1 1 1  -30    2   30 o   4.2084   0.9740   18.228   9.4626   19.878   13.515   16.642   13.253   4.3495   1.3820   4.0673   1.3730 0.2821927 1.948068 
1 1 1  -30    2   31 o   3.0841   0.8207  -1.6666   8.7379 -20.8869   12.219   18.450   12.500   1.9789   0.9633   4.1893   1.3289 -2.210412 1.641327 
1 1 1  -30    2   32 o   7.2696   0.7694   57.171   10.439   39.181   14.825   74.865   14.702   5.9940   1.2758   8.5452   0.8602 -2.551230 1.538710 
1 1 1  -30    2   33 o   13.536   0.5173  187.454   13.941  207.189   19.682  167.586   19.749   14.268   0.6898   12.804   0.7712 1.463799 1.034652 
1 1 1  -30    2   34 o   15.626   0.4907  249.146   15.319  263.410   21.749  235.104   21.580   16.077   0.6764   15.174   0.7111 0.9033070 0.9814029 
1 1 1  -30    2   35 o   9.7372   0.5932   98.549   11.455  112.288   16.159   84.670   16.242   10.447   0.7734   9.0273   0.8996 1.419794 1.186326 
1 1 1  -30    2   36 o   5.2224   0.9187   30.933   9.5796   27.976   13.484   33.946   13.612   4.9572   1.3317   5.4877   1.2660 -0.5305085 1.837452 
1 1 1  -30    2   37 f   7.1920   0.7122   54.875   10.242   55.597   14.385   54.133   14.586   7.2459   0.9926   7.1381   1.0217 0.1077747 1.424472 
1 1 1  -30    2   38 o   6.9648   0.7307   52.090   10.139   57.130   14.354   47.073   14.323   7.3252   0.9798   6.6043   1.0843 0.7208967 1.461435 
1 1 1  -30    2   39 o   12.539   0.5210  163.775   13.060  165.049   18.249  162.436   18.698   12.598   0.7243   12.481   0.7490 0.1167593 1.041953 
1 1 1  -30    2   40 o   3.2082   0.9514  -0.6576   10.204   18.717   17.984  -9.8555   12.391   4.1336   1.5725   2.2828   1.0712 1.850858 1.902713 
1 1 1  -30    3    1 o   8.7529   0.8805   74.395   14.904   92.265   25.320   64.921   18.437   9.5092   1.3313   7.9966   1.1528 1.512644 1.761080 
1 1 1  -30    3    2 o   15.486   0.6740  239.189   20.027  253.354   33.850  231.560   24.842   15.814   1.0703   15.159   0.8194 0.6548223 1.347911 
1 1 1  -30    3    3 o   9.6882   0.9090  102.268   15.751   80.707   26.369  114.228   19.640   8.7403   1.5660   10.636   0.9233 -1.895905 1.817916 
1 1 1  -30    3    4 o   29.935   0.6639  909.983   37.717  889.242   64.029  921.005   46.675   29.624   1.0807   30.246   0.7716 -0.6218891 1.327875 
1 1 1  -30    3    5 o   21.558   0.6310  466.250   25.993  478.140   44.027  459.889   32.205   21.740   1.0126   21.376   0.7533 0.3638306 1.262047 
1 1 1  -30    3    6 o   28.844   0.6434  830.534   35.401  870.695   60.488  809.612   43.660   29.330   1.0311   28.358   0.7698 0.9723167 1.286794 
1 1 1  -30    3    7 o   25.434   0.6238  644.355   30.354  680.859   51.621  625.062   37.528   25.947   0.9947   24.921   0.7529 1.026381 1.247566 
1 1 1  -30    3    8 o   13.045   0.6821  168.507   17.220  185.538   28.736  158.963   21.511   13.534   1.0616   12.555   0.8566 0.9787817 1.364116 
1 1 1  -30    3    9 o   17.099   0.6656  309.530   21.187  252.247   35.353  341.634   26.466   15.769   1.1210   18.429   0.7181 -2.660068 1.331255 
1 1 1  -30    3   10 o   19.067   0.6399  377.874   22.938  333.021   38.525  402.507   28.550   18.131   1.0624   20.004   0.7136 -1.872877 1.279826 
1 1 1  -30    3   11 o   12.116   0.6933  150.959   15.756  140.941   27.036  156.112   19.390   11.782   1.1473   12.451   0.7787 -0.6686401 1.386613 
1 1 1  -30    3   12 o   18.196   0.6086  335.230   21.292  329.328   35.182  338.642   26.747   18.047   0.9747   18.345   0.7290 -0.2980461 1.217180 
1 1 1  -30    3   13 o   10.370   0.7758  112.379   15.399   95.966   24.602  122.950   19.745   9.7036   1.2677   11.036   0.8946 -1.332081 1.551563 
1 1 1  -30    3   14 o   16.665   0.6128  275.441   19.904  301.328   32.562  259.998   25.150   17.265   0.9430   16.064   0.7828 1.200739 1.225571 
1 1 1  -30    3   15 o   17.244   0.6914  300.927   23.842  294.972   33.501  307.038   33.939   17.070   0.9813   17.417   0.9743 -0.3471279 1.382798 
1 1 1  -30    3   16 o   19.466   0.6823  384.053   26.485  348.749   37.293  419.978   37.620   18.552   1.0051   20.380   0.9230 -1.827509 1.364579 
1 1 1  -30    3   17 o   19.253   0.6721  374.895   25.838  346.282   36.056  405.102   37.046   18.492   0.9749   20.014   0.9255 -1.521297 1.344242 
1 1 1  -30    3   18 o   29.900   0.7182  906.381   42.946  899.480   60.625  913.332   60.847   29.785   1.0177   30.015   1.0136 -0.2301216 1.436379 
1 1 1  -30    3   19 o   14.777   0.6966  221.487   20.572  228.153   28.873  214.614   29.318   15.007   0.9620   14.546   1.0078 0.4612179 1.393179 
1 1 1  -30    3   20 o   18.468   0.6979  343.580   25.777  343.580   25.777   0.0000   0.0000   18.468   0.6979  ?   ?       ?      ? 
1 1 1  -30    3   21 o   8.3638   0.9463   70.929   15.829   70.929   15.829   0.0000   0.0000   8.3638   0.9463  ?   ?       ?      ? 
1 1 1  -30    3   22 o   10.591   0.8210  113.371   17.390  113.371   17.390   0.0000   0.0000   10.591   0.8210  ?   ?       ?      ? 
1 1 1  -30    3   23 o   9.4027   0.8909   89.595   16.754   89.595   16.754   0.0000   0.0000   9.4027   0.8909  ?   ?       ?      ? 
1 1 1  -30    3   24 o   5.9201   1.2370   37.675   15.773   32.235   22.459   42.971   22.158   5.5539   1.7833   6.2863   1.7149 -0.7323532 2.474058 
1 1 1  -30    3   25 o   13.380   0.7886  183.269   21.098  188.109   29.939  178.494   29.736   13.559   1.1041   13.201   1.1263 0.3571405 1.577149 
1 1 1  -30    3   26 o   11.021   0.7169  121.188   14.687  132.160   26.623  116.388   17.609   11.330   1.1748   10.711   0.8220 0.6190367 1.433831 
1 1 1  -30    3   27 o   15.984   0.6301  259.667   18.644  261.790   33.435  258.709   22.460   15.975   1.0465   15.992   0.7022 -0.1655102E-01 1.260250 
1 1 1  -30    3   28 o   14.030   0.6488  198.448   16.970  208.137   30.321  194.028   20.478   14.225   1.0657   13.835   0.7401 0.3909130 1.297504 
1 1 1  -30    3   29 o   6.2006   1.0518   38.853   12.199   53.546   21.967   32.302   14.668   6.9535   1.6112   5.4478   1.3525 1.505696 2.103601 
1 1 1  -30    3   30 o   6.3498   0.8238   43.198   10.112   34.398   14.436   51.677   14.170   5.6170   1.3092   7.0826   1.0003 -1.465571 1.647612 
1 1 1  -30    3   31 o   17.801   0.4867  321.738   17.312  303.392   24.328  340.560   24.642   17.281   0.7039   18.322   0.6725 -1.040480 0.9734890 
1 1 1  -30    3   32 o   14.948   0.5040  227.847   15.028  244.405   21.139  210.925   21.369   15.509   0.6815   14.387   0.7427 1.122713 1.007956 
1 1 1  -30    3   33 o   16.953   0.4847  292.575   16.430  298.607   23.213  286.519   23.259   17.132   0.6775   16.775   0.6933 0.3571167 0.9693447 
1 1 1  -30    3   34 o   6.6050   0.8157   48.762   10.069   73.861   14.433   24.963   14.055   8.4652   0.8525   4.7448   1.3910 3.720356 1.631457 
1 1 1  -30    3   35 o   4.1832   0.8327   15.346   9.2705  -5.4084   13.008   36.766   13.215   2.5895   1.1717   5.7770   1.1836 -3.187521 1.665408 
1 1 1  -30    3   36 o   5.1161   0.9786   29.468   10.157   34.226   15.783   26.105   13.269   5.4415   1.4311   4.7906   1.3351 0.6509500 1.957183 
1 1 1  -30    3   37 o   3.5171   0.9064   9.1145   9.6694  -7.5215   14.807   21.484   12.768   2.6711   1.2244   4.3630   1.3369 -1.691882 1.812893 
1 1 1  -30    3   38 o   9.2756   0.6678   94.023   11.942   71.003   17.594  113.689   16.262   8.1042   1.0855   10.447   0.7783 -2.342781 1.335686 
1 1 1  -30    3   39 o   11.962   0.8601  167.075   16.493  143.115   34.242  174.313   18.820   10.982   1.5591   12.943   0.7271 -1.961037 1.720280 
1 1 1  -30    3   40 o   5.8451   1.1539   41.525   12.440   47.663   26.598   39.806   14.074   5.8450   1.9449   5.8452   1.2422 -0.1468658E-03 2.307714 
1 1 1  -30    4    1 o   7.9832   1.0512   74.499   15.127   44.347   25.149   91.590   18.934   6.4504   1.8521   9.5160   0.9949 -3.065629 2.102365 
1 1 1  -30    4    2 o   4.8740   1.1731   22.525   13.291   24.130   22.170   21.624   16.606   5.0742   1.7735   4.6737   1.5359 0.4005337 2.346128 
1 1 1  -30    4    3 o   3.6310   1.0149   4.6947   12.200 -19.3506   21.030   16.892   14.978   3.0226   1.4110   4.2394   1.4591 -1.216889 2.029754 
1 1 1  -30    4    4 o   3.6848   1.0218   5.0261   12.364 -17.8045   20.550   17.979   15.479   3.0217   1.4053   4.3478   1.4837 -1.326061 2.043595 
1 1 1  -30    4    5 o   11.190   0.7389  123.412   16.014  140.108   26.813  114.154   19.967   11.749   1.1410   10.631   0.9391 1.118674 1.477804 
1 1 1  -30    4    6 o   11.058   0.7330  116.199   15.706  162.271   26.247   90.498   19.603   12.661   1.0365   9.4549   1.0367 3.205856 1.465992 
1 1 1  -30    4    7 o   17.253   0.6602  310.107   21.416  270.797   35.856  331.906   26.701   16.343   1.0970   18.162   0.7351 -1.818729 1.320490 
1 1 1  -30    4    8 o   20.468   0.6143  416.779   24.087  442.698   40.894  403.009   29.806   20.925   0.9771   20.011   0.7447 0.9142971 1.228579 
1 1 1  -30    4    9 o   17.737   0.6217  314.316   21.100  327.958   35.767  307.035   26.130   18.007   0.9931   17.466   0.7480 0.5411644 1.243342 
1 1 1  -30    4   10 o   15.565   0.6308  239.382   18.984  264.267   31.773  225.564   23.675   16.166   0.9827   14.964   0.7910 1.201322 1.261530 
1 1 1  -30    4   11 o   4.8614   0.9449   24.851   11.937  -8.9311   19.890   43.869   14.924   3.2519   1.4621   6.4709   1.1972 -3.219070 1.889741 
1 1 1  -30    4   12 o   10.338   0.7609  111.500   14.906   97.610   24.560  119.600   18.755   9.7887   1.2545   10.888   0.8612 -1.099605 1.521704 
1 1 1  -30    4   13 o   11.580   0.7040  134.735   15.860  139.878   25.802  131.611   20.106   11.741   1.0988   11.419   0.8804 0.3226938 1.408004 
1 1 1  -30    4   14 o   16.560   0.6258  279.196   19.996  267.939   32.555  286.016   25.340   16.267   1.0007   16.852   0.7518 -0.5853424 1.251611 
1 1 1  -30    4   15 o   5.6808   0.9983   35.717   12.669   11.446   19.821   52.479   16.472   4.1785   1.6345   7.1832   1.1466 -3.004712 1.996580 
1 1 1  -30    4   16 o   8.7214   0.9032   77.738   15.700   69.660   21.967   86.172   22.446   8.2501   1.3313   9.1926   1.2209 -0.9425621 1.806356 
1 1 1  -30    4   17 o   15.520   0.6953  243.993   21.575  234.858   30.389  253.276   30.635   15.225   0.9980   15.816   0.9685 -0.5917454 1.390677 
1 1 1  -30    4   18 o   13.577   0.7047  187.039   19.113  179.479   27.261  194.349   26.806   13.302   1.0247   13.853   0.9676 -0.5507250 1.409303 
1 1 1  -30    4   19 o   4.6329   1.4038   22.276   14.131   22.276   14.131   0.0000   0.0000   4.6329   1.4038  ?   ?       ?      ? 
1 1 1  -30    4   20 o   5.2321   1.3667   29.184   14.458   29.184   14.458   0.0000   0.0000   5.2321   1.3667  ?   ?       ?      ? 
1 1 1  -30    4   21 o   22.017   0.6887  488.376   30.326  488.376   30.326   0.0000   0.0000   22.017   0.6887  ?   ?       ?      ? 
1 1 1  -30    4   22 o   11.648   0.7813  137.025   18.201  137.025   18.201   0.0000   0.0000   11.648   0.7813  ?   ?       ?      ? 
1 1 1  -30    4   23 o   12.441   0.7558  156.308   18.806  156.308   18.806   0.0000   0.0000   12.441   0.7558  ?   ?       ?      ? 
1 1 1  -30    4   24 o   9.8272   1.3018   99.543   25.587   99.543   25.587   0.0000   0.0000   9.8272   1.3018  ?   ?       ?      ? 
1 1 1  -30    4   25 o   6.3357   1.2231   43.852   15.964   47.723   22.723   40.079   22.433   6.6005   1.7081   6.0710   1.7510 0.5294480 2.446131 
1 1 1  -30    4   26 o   11.302   0.7022  125.330   14.831  145.185   26.952  116.708   17.762   11.882   1.1341   10.722   0.8282 1.159689 1.404374 
1 1 1  -30    4   27 o   20.242   0.6104  415.351   22.950  421.699   40.984  412.451   27.699   20.289   1.0100   20.195   0.6858 0.9350395E-01 1.220830 
1 1 1  -30    4   28 o   3.4142   1.0053   4.5553   10.919  -3.0830   20.091   7.7574   13.008   3.4430   1.5129   3.3854   1.3242 0.5761218E-01 2.010533 
1 1 1  -30    4   29 o   4.3694   1.0963   17.472   11.187   21.302   20.727   15.897   13.288   4.7238   1.7082   4.0150   1.3747 0.7087955 2.192666 
1 1 1  -30    4   30 o   12.477   0.5230  158.413   13.040  163.370   18.297  153.296   18.590   12.680   0.7215   12.273   0.7573 0.4070234 1.045980 
1 1 1  -30    4   31 o   3.9600   0.9491   15.449   9.3031   21.235   12.610   8.5380   13.782   4.4411   1.3217   3.4789   1.3624 0.9622228 1.898118 
1 1 1  -30    4   32 o   15.379   0.4980  240.562   15.311  230.623   21.437  250.913   21.876   15.052   0.7121   15.707   0.6964 -0.6541901 0.9960067 
1 1 1  -30    4   33 o   7.9280   0.7428   66.132   11.610   61.261   17.545   69.928   15.485   7.6339   1.1491   8.2221   0.9417 -0.5882082 1.485691 
1 1 1  -30    4   34 o   2.6887   0.8434  -3.5920   8.9843   0.5533   13.688  -6.7298   11.909   2.9625   1.2756   2.4149   1.1037 0.5476310 1.686775 
1 1 1  -30    4   35 o   2.9152   0.9056  -3.6830   9.9024   6.0313   16.518  -9.1329   12.372   3.4725   1.4430   2.3579   1.0945 1.114594 1.811100 
1 1 1  -30    4   36 o   10.077   0.6826  101.331   13.274  129.435   22.712   86.751   16.359   11.047   1.0280   9.1058   0.8983 1.941462 1.365149 
1 1 1  -30    4   37 o   4.7795   0.9738   28.559   10.907   7.5912   19.602   37.964   13.127   3.7196   1.5608   5.8395   1.1649 -2.119920 1.947536 
1 1 1  -30    4   38 o   15.248   0.6143  244.010   17.673  247.414   30.507  242.291   21.682   15.198   1.0036   15.297   0.7087 -0.9853840E-01 1.228630 
1 1 1  -30    4   39 o   9.7722   0.8619  100.960   14.430  118.038   29.906   95.777   16.475   10.032   1.4906   9.5128   0.8660 0.5186758 1.723878 
1 1 1  -30    4   40 o   9.0567   0.7266   91.042   12.608   84.179   20.440   95.257   16.017   8.6516   1.1813   9.4619   0.8464 -0.8103704 1.453230 
1 1 1  -30    5    1 o   17.492   0.6751  314.793   22.373  290.952   37.519  327.949   27.870   16.937   1.1076   18.047   0.7721 -1.110022 1.350193 
1 1 1  -30    5    2 o   13.135   0.7394  179.927   18.259  158.327   30.632  191.831   22.741   12.474   1.2278   13.796   0.8242 -1.321858 1.478783 
1 1 1  -30    5    3 f   5.7157   1.1065   36.641   13.559   18.938   22.622   46.567   16.938   4.7853   1.7756   6.6460   1.3208 -1.860636 2.213026 
1 1 1  -30    5    4 o   4.2661   1.1061   15.486   12.321   7.7139   21.023   19.551   15.206   4.0751   1.6534   4.4572   1.4699 -0.3821363 2.212298 
1 1 1  -30    5    5 o   8.5932   0.8679   74.331   14.342   78.034   24.062   72.290   17.862   8.7385   1.3768   8.4480   1.0572 0.2905550 1.735829 
1 1 1  -30    5    6 o   11.082   0.7400  123.491   15.776  127.588   26.353  121.203   19.696   11.206   1.1758   10.958   0.8987 0.2480650 1.479928 
1 1 1  -30    5    7 o   3.9966   1.0850   8.3408   12.134   20.610   20.022   1.2180   15.255   4.7529   1.6834   3.2403   1.3692 1.512647 2.169913 
1 1 1  -30    5    8 o   7.9171   0.9222   65.199   13.532   63.972   22.796   65.867   16.815   7.7690   1.5216   8.0651   1.0424 -0.2960916 1.844410 
1 1 1  -30    5    9 o   24.915   0.6242  624.643   29.637  632.150   50.328  620.658   36.669   24.995   1.0068   24.834   0.7383 0.1610870 1.248446 
1 1 1  -30    5   10 o   4.0593   1.0725   10.361   11.553   21.886   19.396   4.0237   14.383   4.8071   1.6601   3.3116   1.3583 1.495521 2.145001 
1 1 1  -30    5   11 o   19.913   0.6129  400.957   23.285  397.128   39.227  403.040   28.933   19.813   0.9899   20.014   0.7228 -0.2008305 1.225747 
1 1 1  -30    5   12 o   20.539   0.6172  432.837   23.992  402.858   40.411  449.156   29.815   19.948   1.0129   21.130   0.7055 -1.182005 1.234426 
1 1 1  -30    5   13 o   16.684   0.6165  281.231   19.633  280.131   33.083  281.829   24.394   16.635   0.9944   16.733   0.7289 -0.9747124E-01 1.232922 
1 1 1  -30    5   14 o   15.132   0.6380  232.008   18.712  228.753   30.354  234.003   23.766   15.026   1.0100   15.238   0.7798 -0.2114592 1.276064 
1 1 1  -30    5   15 o   13.285   0.6688  181.441   17.145  166.883   27.557  190.634   21.899   12.821   1.0747   13.750   0.7963 -0.9285946 1.337577 
1 1 1  -30    5   16 o   8.8834   0.7932   79.292   13.867   85.389   21.956   75.246   17.885   9.1536   1.1993   8.6131   1.0383 0.5405807 1.586304 
1 1 1  -30    5   17 o   17.194   0.6836  299.321   23.495  287.231   33.018  311.723   33.441   16.839   0.9804   17.549   0.9528 -0.7094707 1.367105 
1 1 1  -30    5   18 o   10.541   1.1061  113.018   23.319  113.018   23.319   0.0000   0.0000   10.541   1.1061  ?   ?       ?      ? 
1 1 1  -30    5   19 o   13.880   0.7438  194.238   20.647  194.238   20.647   0.0000   0.0000   13.880   0.7438  ?   ?       ?      ? 
1 1 1  -30    5   20 o   10.099   0.8470  103.125   17.108  103.125   17.108   0.0000   0.0000   10.099   0.8470  ?   ?       ?      ? 
1 1 1  -30    5   21 o   15.694   0.7067  248.264   22.183  248.264   22.183   0.0000   0.0000   15.694   0.7067  ?   ?       ?      ? 
1 1 1  -30    5   22 o   6.3492   1.2357   42.658   15.127   42.658   15.127   0.0000   0.0000   6.3492   1.2357  ?   ?       ?      ? 
1 1 1  -30    5   23 o   3.3227   1.3168   6.4928   13.016   6.4928   13.016   0.0000   0.0000   3.3227   1.3168  ?   ?       ?      ? 
1 1 1  -30    5   24 o   5.6974   1.2778   34.691   14.201   34.691   14.201   0.0000   0.0000   5.6974   1.2778  ?   ?       ?      ? 
1 1 1  -30    5   25 o   17.112   0.6393  304.172   20.061  280.809   35.732  314.926   24.242   16.562   1.0787   17.662   0.6863 -1.099417 1.278532 
1 1 1  -30    5   26 o   5.0627   1.1199   26.488   11.952   28.277   21.519   25.690   14.373   5.2307   1.7496   4.8948   1.3985 0.3358865 2.239823 
1 1 1  -30    5   27 o   3.6940   1.0303   9.2360   10.878   5.7010   18.868   10.996   13.313   3.7436   1.5478   3.6443   1.3602 0.9937286E-01 2.060558 
1 1 1  -30    5   28 o   10.258   0.7175  106.463   13.994  113.135   24.121  103.078   17.180   10.458   1.1532   10.058   0.8541 0.3996868 1.435047 
1 1 1  -30    5   29 o   17.237   0.6239  305.394   19.846  299.220   35.511  308.198   23.933   17.036   1.0422   17.439   0.6862 -0.4027958 1.247848 
1 1 1  -30    5   30 o   11.314   0.7060  135.957   14.703  121.148   25.685  143.175   17.932   10.769   1.1925   11.860   0.7560 -1.090680 1.411984 
1 1 1  -30    5   31 o   10.804   0.6731  114.888   13.889  138.427   24.271  103.426   16.936   11.556   1.0501   10.052   0.8424 1.503888 1.346243 
1 1 1  -30    5   32 o   17.722   0.5936  316.385   19.963  340.138   34.641  304.574   24.427   18.147   0.9544   17.297   0.7061 0.8498535 1.187247 
1 1 1  -30    5   33 o   3.8357   1.0528   10.722   10.904   16.442   19.376   8.0714   13.191   4.2920   1.6323   3.3793   1.3299 0.9126976 2.105544 
1 1 1  -30    5   34 o   3.4538   0.9848   6.9737   10.046   11.062   17.096   4.8176   12.415   3.8219   1.5109   3.0858   1.2634 0.7361038 1.969524 
1 1 1  -30    5   35 o   4.3056   0.9295   20.794   10.471  -2.7931   17.867   33.134   12.923   3.1607   1.4059   5.4505   1.2164 -2.289780 1.859054 
1 1 1  -30    5   36 o   5.8527   1.0444   39.070   11.791   42.831   20.095   37.095   14.561   5.9863   1.6331   5.7191   1.3022 0.2672710 2.088710 
1 1 1  -30    5   37 o   3.8078   0.9770   14.508   9.9206   7.5809   15.269   19.568   13.051   3.4284   1.4021   4.1872   1.3608 -0.7588177 1.953929 
1 1 1  -30    5   38 f   11.686   0.6154  141.261   14.116  158.802   22.688  130.182   18.030   12.225   0.9279   11.148   0.8087 1.077030 1.230879 
1 1 1  -30    5   39 o   5.1514   1.0604   31.108   11.101   36.961   19.251   28.192   13.587   5.4238   1.6374   4.8789   1.3478 0.5448680 2.120732 
1 1 1  -30    5   40 o   7.7749   0.8405   68.701   12.084   68.513   20.300   68.804   15.038   7.5709   1.3920   7.9788   0.9424 -0.4078870 1.680947 
1 1 1  -30    6    1 o   8.1630   0.9870   70.217   15.033   65.829   24.724   72.791   18.935   7.8565   1.6270   8.4696   1.1178 -0.6131358 1.974006 
1 1 1  -30    6    2 o   5.6588   1.1386   34.992   13.690   23.664   22.596   41.561   17.207   5.0624   1.7889   6.2552   1.4092 -1.192831 2.277283 
1 1 1  -30    6    3 o   10.193   0.7965  101.882   15.741  119.810   26.412   92.008   19.602   10.852   1.2169   9.5334   1.0281 1.318892 1.593045 
1 1 1  -30    6    4 o   26.651   0.6437  709.700   32.820  742.566   55.691  692.212   40.624   27.084   1.0281   26.218   0.7747 0.8652916 1.287340 
1 1 1  -30    6    5 f   11.655   0.7252  133.842   16.356  151.789   27.439  123.951   20.370   12.231   1.1217   11.079   0.9193 1.151963 1.450315 
1 1 1  -30    6    6 o   5.5282   1.1332   32.259   12.983   30.219   21.636   33.406   16.230   5.4493   1.7504   5.6072   1.4398 -0.1579556 2.266470 
1 1 1  -30    6    7 o   5.3316   1.0810   31.334   12.587   16.309   21.212   39.500   15.638   4.5530   1.7135   6.1102   1.3183 -1.557257 2.161934 
1 1 1  -30    6    8 o   13.372   0.6575  174.757   16.985  203.001   28.724  159.572   21.061   14.163   1.0141   12.580   0.8371 1.582009 1.314943 
1 1 1  -30    6    9 o   11.124   0.7251  126.045   15.368  122.716   25.842  127.867   19.116   10.988   1.1759   11.260   0.8488 -0.2718039 1.450285 
1 1 1  -30    6   10 o   15.413   0.6558  245.220   19.171  222.658   31.914  257.959   23.980   14.819   1.0768   16.007   0.7490 -1.188288 1.311684 
1 1 1  -30    6   11 o   18.652   0.6107  346.944   21.971  366.488   36.674  336.002   27.441   19.036   0.9633   18.268   0.7511 0.7688465 1.221479 
1 1 1  -30    6   12 o   28.709   0.6385  835.276   34.921  823.726   58.940  841.523   43.349   28.511   1.0337   28.907   0.7498 -0.3968964 1.276951 
1 1 1  -30    6   13 o   25.006   0.6249  641.321   29.628  599.703   49.779  664.151   36.869   24.325   1.0232   25.686   0.7177 -1.360792 1.249809 
1 1 1  -30    6   14 o   26.428   0.6370  721.798   31.845  654.004   53.265  759.510   39.727   25.390   1.0489   27.465   0.7232 -2.074503 1.274086 
1 1 1  -30    6   15 o   14.522   0.6390  214.573   17.898  207.654   29.228  218.725   22.638   14.311   1.0211   14.732   0.7684 -0.4202356 1.277925 
1 1 1  -30    6   16 o   9.7626   0.7502   95.131   14.433  105.987   22.859   87.935   18.612   10.210   1.1195   9.3153   0.9990 0.8944101 1.500394 
1 1 1  -30    6   17 o   16.424   0.7768  273.277   24.892  269.856   31.796  278.693   40.008   16.321   0.9741   16.528   1.2103 -0.2070217 1.553643 
1 1 1  -30    6   18 o   21.339   0.6973  458.625   29.761  458.625   29.761   0.0000   0.0000   21.339   0.6973  ?   ?       ?      ? 
1 1 1  -30    6   19 o   6.1192   1.2473   39.654   14.747   39.654   14.747   0.0000   0.0000   6.1192   1.2473  ?   ?       ?      ? 
1 1 1  -30    6   20 o   17.717   0.6972  316.278   24.704  316.278   24.704   0.0000   0.0000   17.717   0.6972  ?   ?       ?      ? 
1 1 1  -30    6   21 o   16.605   0.6969  277.902   23.144  277.902   23.144   0.0000   0.0000   16.605   0.6969  ?   ?       ?      ? 
1 1 1  -30    6   22 o   16.051   1.0621  262.615   34.097  262.615   34.097   0.0000   0.0000   16.051   1.0621  ?   ?       ?      ? 
1 1 1  -30    6   23 o   10.286   0.8006  107.014   16.470  107.014   16.470   0.0000   0.0000   10.286   0.8006  ?   ?       ?      ? 
1 1 1  -30    6   24 o   5.7355   1.0913   35.379   14.118   13.454   20.548   54.985   19.431   4.3035   1.6695   7.1676   1.4057 -2.864043 2.182512 
1 1 1  -30    6   25 o   6.4259   1.1030   46.230   14.926   25.993   22.670   61.717   19.832   5.1315   1.7934   7.7204   1.2844 -2.588895 2.205925 
1 1 1  -30    6   26 o   9.5268   0.8198  100.052   14.113   76.449   24.196  112.224   17.375   8.5441   1.4159   10.509   0.8266 -1.965228 1.639560 
1 1 1  -30    6   27 o   10.868   0.7714  128.722   14.992  104.351   26.707  139.935   18.116   9.9942   1.3361   11.742   0.7714 -1.748010 1.542796 
1 1 1  -30    6   28 o   7.5955   0.9192   63.317   12.501   55.454   21.816   67.161   15.254   7.0911   1.5788   8.0999   0.9416 -1.008808 1.838324 
1 1 1  -30    6   29 o   3.3497   0.9814   4.3720   10.785  -8.9391   19.815   9.9751   12.856   3.1802   1.4419   3.5192   1.3317 -0.3389747 1.962777 
1 1 1  -30    6   30 o   18.445   0.6218  355.018   21.277  330.595   37.174  366.916   25.947   17.876   1.0398   19.014   0.6823 -1.137930 1.243642 
1 1 1  -30    6   31 o   7.6021   0.8943   63.533   12.211   56.834   21.200   66.859   14.937   7.1444   1.5298   8.0598   0.9267 -0.9154253 1.788600 
1 1 1  -30    6   32 o   9.3130   0.8412   99.406   13.592   72.278   23.050  113.868   16.830   8.0792   1.4811   10.547   0.7979 -2.467660 1.682348 
1 1 1  -30    6   33 f   3.3691   0.9346   6.2428   9.9829  -6.0815   15.331   15.316   13.154   2.8252   1.2757   3.9131   1.3662 -1.087940 1.869213 
1 1 1  -30    6   34 o   7.9422   0.7209   64.932   11.343   76.446   17.521   56.625   14.882   8.5344   1.0265   7.3499   1.0124 1.184544 1.441782 
1 1 1  -30    6   35 o   4.5498   0.9847   23.632   10.288   14.120   15.694   30.801   13.624   3.8892   1.4715   5.2104   1.3090 -1.321221 1.969479 
1 1 1  -30    6   36 o   3.4252   0.8805   0.1579   9.7927   26.154   14.959 -19.3359   12.954   4.7699   1.4441   2.0806   1.0079 2.689324 1.761065 
1 1 1  -30    6   37 o   6.8059   0.8531   51.659   11.037   73.055   16.177   33.027   15.096   8.2935   0.9753   5.3183   1.4001 2.975183 1.706290 
1 1 1  -30    6   38 o   5.6854   0.9906   33.388   11.443   62.514   19.558   18.231   14.109   7.3191   1.3869   4.0518   1.4149 3.267302 1.981288 
1 1 1  -30    6   39 o   4.4543   0.9066   24.304   11.030  -8.4748   19.393   39.976   13.410   2.9899   1.3816   5.9187   1.1743 -2.928817 1.813237 
1 1 1  -30    6   40 o   5.8490   1.0058   43.063   11.371   37.162   19.508   46.099   13.994   5.3457   1.6549   6.3523   1.1436 -1.006546 2.011609 
1 1 1  -30    7    1 o   31.241   0.6694  974.204   40.028  1029.22   67.998  945.030   49.517   31.862   1.0671   30.620   0.8086 1.242050 1.338808 
1 1 1  -30    7    2 o   9.2638   0.8561   86.202   15.326   91.682   25.484   83.096   19.183   9.4727   1.3451   9.0549   1.0592 0.4177799 1.712137 
1 1 1  -30    7    3 o   3.0271   0.9387  -9.1330   12.166 -35.4183   20.026   6.2435   15.317   2.5245   1.2299   3.5296   1.4185 -1.005085 1.877428 
1 1 1  -30    7    4 o   26.158   0.6471  689.541   32.220  696.006   54.806  686.126   39.829   26.212   1.0454   26.104   0.7629 0.1082592 1.294206 
1 1 1  -30    7    5 o   23.513   0.6520  569.241   28.974  524.027   48.788  593.875   36.012   22.737   1.0729   24.290   0.7413 -1.553780 1.304076 
1 1 1  -30    7    6 o   14.966   0.7089  237.969   19.573  194.687   33.260  260.899   24.209   13.834   1.2021   16.098   0.7519 -2.263785 1.417887 
1 1 1  -30    7    7 f   6.4960   1.0499   49.856   13.747   22.114   23.248   64.771   17.046   4.9981   1.8089   7.9939   1.0662 -2.995794 2.099709 
1 1 1  -30    7    8 o   10.582   0.7698  116.610   15.427  103.432   25.561  124.161   19.348   10.073   1.2688   11.092   0.8722 -1.019197 1.539660 
1 1 1  -30    7    9 o   9.0492   0.7902   80.456   13.843   93.706   23.295   73.222   17.213   9.5943   1.2140   8.5041   1.0120 1.090278 1.580492 
1 1 1  -30    7   10 o   7.7932   0.9016   62.277   13.169   65.089   22.040   60.716   16.423   7.8481   1.4578   7.7382   1.0612 0.1099453 1.803138 
1 1 1  -30    7   11 o   3.5035   1.0149   4.4425   11.503  -4.4726   18.687   9.8816   14.596   3.3067   1.4559   3.7002   1.4145 -0.3935666 2.029868 
1 1 1  -30    7   12 o   3.2350   0.9654  -4.8193   11.127   11.724   17.805 -15.4207   14.254   4.0537   1.5593   2.4164   1.1386 1.637261 1.930740 
1 1 1  -30    7   13 f   6.1614   1.0383   41.861   12.523   33.010   20.074   47.500   16.024   5.5986   1.6679   6.7241   1.2371 -1.125510 2.076633 
1 1 1  -30    7   14 o   4.5822   1.0898   20.803   11.679   14.402   20.289   23.975   14.283   4.3767   1.6690   4.7876   1.4019 -0.4109817 2.179608 
1 1 1  -30    7   15 o   9.4863   0.7640   89.213   14.317  107.105   22.444   76.936   18.591   10.267   1.0929   8.7052   1.0678 1.562272 1.527998 
1 1 1  -30    7   16 o   19.870   0.7405  401.648   28.973  405.909   37.925  395.677   44.899   20.024   0.9470   19.717   1.1386 0.3074875 1.480952 
1 1 1  -30    7   17 o   5.1833   1.1879   28.158   13.401   31.728   15.401   17.022   27.199   5.4534   1.4037   4.9131   1.9167 0.5402298 2.375761 
1 1 1  -30    7   18 o   12.471   0.7745  156.952   19.319  156.952   19.319   0.0000   0.0000   12.471   0.7745  ?   ?       ?      ? 
1 1 1  -30    7   19 o   9.8515   0.8368   98.114   16.487   98.114   16.487   0.0000   0.0000   9.8515   0.8368  ?   ?       ?      ? 
1 1 1  -30    7   20 o   9.4074   1.2834   90.836   24.147   90.836   24.147   0.0000   0.0000   9.4074   1.2834  ?   ?       ?      ? 
1 1 1  -30    7   21 o   8.8616   1.4142   81.163   25.064   81.163   25.064   0.0000   0.0000   8.8616   1.4142  ?   ?       ?      ? 
1 1 1  -30    7   22 o   12.612   1.1593  162.837   29.242  162.837   29.242   0.0000   0.0000   12.612   1.1593  ?   ?       ?      ? 
1 1 1  -30    7   23 o   21.477   0.6982  465.441   29.990  465.441   29.990   0.0000   0.0000   21.477   0.6982  ?   ?       ?      ? 
1 1 1  -30    7   24 o   9.5440   0.9037   96.073   16.838   81.514   25.398  107.490   22.491   8.8450   1.4357   10.243   1.0979 -1.397951 1.807363 
1 1 1  -30    7   25 o   16.946   0.7009  291.722   23.679  319.039   35.184  269.106   32.014   17.664   0.9959   16.227   0.9865 1.437777 1.401747 
1 1 1  -30    7   26 o   5.5509   1.1121   29.380   14.252   56.171   21.849   9.5396   18.803   7.1593   1.5692   3.9425   1.5762 3.216787 2.224129 
1 1 1  -30    7   27 o   9.9545   0.7810  105.229   14.056   94.638   25.390  109.909   16.878   9.5130   1.3345   10.396   0.8117 -0.8830957 1.561971 
1 1 1  -30    7   28 o   8.7048   0.8572   83.861   13.106   69.059   22.860   91.109   15.996   7.9585   1.4910   9.4511   0.8463 -1.492624 1.714424 
1 1 1  -30    7   29 o   4.5679   1.1093   21.110   11.825   20.198   20.572   21.559   14.450   4.6269   1.6974   4.5090   1.4286 0.1178989 2.218609 
1 1 1  -30    7   30 o   8.0436   0.9346   73.613   12.906   59.351   23.444   79.814   15.459   7.2631   1.6513   8.8242   0.8759 -1.561080 1.869223 
1 1 1  -30    7   31 o   15.329   0.6384  243.126   18.147  237.786   32.142  245.625   21.987   15.122   1.0627   15.536   0.7076 -0.4136305 1.276769 
1 1 1  -30    7   32 o   8.4688   0.6808   74.522   11.398   72.596   17.340   75.986   15.124   8.3482   1.0386   8.5894   0.8804 -0.2411623 1.361521 
1 1 1  -30    7   33 o   9.4480   0.6391   93.012   11.981   85.362   17.571   99.660   16.379   9.0582   0.9699   9.8378   0.8324 -0.7796402 1.278162 
1 1 1  -30    7   34 o   6.6943   0.8472   49.909   10.780   42.135   16.508   55.689   14.233   6.0993   1.3849   7.2892   0.9763 -1.189877 1.694418 
1 1 1  -30    7   35 f   10.236   0.6065  108.839   12.335  112.019   18.633  106.357   16.459   10.348   0.9004   10.124   0.8129 0.2234459 1.212997 
1 1 1  -30    7   36 o   7.9358   0.7133   67.020   11.260   64.940   16.629   68.781   15.302   7.7945   1.0667   8.0770   0.9472 -0.2824512 1.426572 
1 1 1  -30    7   37 o   9.3665   0.7034   88.889   12.827  122.517   20.933   68.672   16.231   10.724   0.9760   8.0094   1.0132 2.714223 1.406873 
1 1 1  -30    7   38 f   3.3175   0.9412   7.4063   10.254  -9.4506   18.359   15.048   12.361   2.8911   1.3389   3.7440   1.3231 -0.8528712 1.882351 
1 1 1  -30    7   39 o   6.8797   0.9545   59.646   11.869   43.745   20.552   67.604   14.539   5.8204   1.6751   7.9389   0.9157 -2.118518 1.909066 
1 1 1  -30    8    1 o   6.5595   1.1250   47.770   14.512   36.869   23.512   54.478   18.444   5.9263   1.8139   7.1927   1.3311 -1.266425 2.249959 
1 1 1  -30    8    2 o   8.4335   0.9893   78.013   15.115   61.788   25.066   87.283   18.946   7.5849   1.6951   9.2822   1.0206 -1.697307 1.978581 
1 1 1  -30    8    3 o   11.417   0.7530  129.977   16.590  140.508   27.782  124.141   20.682   11.752   1.1820   11.082   0.9331 0.6700935 1.505906 
1 1 1  -30    8    4 f   6.2970   1.0746   39.347   13.045   55.756   22.075   30.541   16.171   7.2258   1.5722   5.3683   1.4652 1.857492 2.149130 
1 1 1  -30    8    5 f   6.7410   1.0608   46.347   13.598   58.305   22.511   39.478   17.062   7.3926   1.5710   6.0894   1.4260 1.303254 2.121684 
1 1 1  -30    8    6 o   15.740   0.6407  243.725   19.516  275.707   32.723  226.071   24.313   16.505   0.9913   14.975   0.8118 1.529719 1.281311 
1 1 1  -30    8    7 o   21.838   0.6258  481.754   26.044  480.906   44.064  482.209   32.287   21.791   1.0110   21.885   0.7376 -0.9391022E-01 1.251524 
1 1 1  -30    8    8 o   11.564   0.7263  136.435   16.191  131.885   26.463  139.157   20.469   11.388   1.1619   11.740   0.8717 -0.3527889 1.452579 
1 1 1  -30    8    9 o   5.5172   1.0760   33.682   12.860   17.810   20.613   43.797   16.455   4.6004   1.6974   6.4341   1.3229 -1.833777 2.152010 
1 1 1  -30    8   10 f   3.9068   1.0695   9.3569   11.675   15.786   18.979   5.4428   14.809   4.3813   1.6262   3.4322   1.3893 0.9491429 2.138918 
1 1 1  -30    8   11 o   3.7987   1.0434   9.5213   11.568  -2.6056   20.204   15.436   14.111   3.5237   1.5334   4.0737   1.4154 -0.5499556 2.086805 
1 1 1  -30    8   12 o   15.593   0.6293  245.620   18.903  245.895   31.239  245.460   23.743   15.578   1.0027   15.607   0.7606 -0.2983570E-01 1.258548 
1 1 1  -30    8   13 o   19.717   0.6034  392.105   22.780  394.018   38.220  391.051   28.369   19.727   0.9687   19.707   0.7198 0.1999474E-01 1.206834 
1 1 1  -30    8   14 o   14.059   0.6429  201.353   17.352  194.368   28.628  205.409   21.817   13.842   1.0340   14.276   0.7641 -0.4336939 1.285739 
1 1 1  -30    8   15 o   16.752   0.7454  282.237   24.681  268.206   32.196  302.232   38.435   16.267   0.9896   17.237   1.1149 -0.9701061 1.490725 
1 1 1  -30    8   16 o   7.7370   1.0584   53.923   14.182   43.082   16.254   88.499   29.029   6.3724   1.3188   9.1015   1.6557 -2.729121 2.116767 
1 1 1  -30    8   17 o   21.951   0.6594  480.287   27.161  465.859   32.898  511.178   48.137   21.488   0.7655   22.413   1.0738 -0.9251308 1.318760 
1 1 1  -30    8   18 o   8.7622   0.9376   71.977   15.264   61.611   18.010   98.409   28.760   7.7683   1.1592   9.7561   1.4739 -1.987882 1.875171 
1 1 1  -30    8   19 o   15.072   1.1018  231.550   33.211  231.550   33.211   0.0000   0.0000   15.072   1.1018  ?   ?       ?      ? 
1 1 1  -30    8   20 o   9.7130   1.3469   97.182   26.165   97.182   26.165   0.0000   0.0000   9.7130   1.3469  ?   ?       ?      ? 
1 1 1  -30    8   21 o   2.3863   1.1707 -37.2545   19.115 -37.2545   19.115   0.0000   0.0000   2.3863   1.1707  ?   ?       ?      ? 
1 1 1  -30    8   22 o   11.004   1.2318  124.450   27.109  124.450   27.109   0.0000   0.0000   11.004   1.2318  ?   ?       ?      ? 
1 1 1  -30    8   23 o   11.264   0.8133  128.303   18.154  155.389   27.410  107.135   24.231   12.317   1.1127   10.211   1.1865 2.106261 1.626596 
1 1 1  -30    8   24 o   14.915   0.7187  227.924   21.365  221.212   31.261  233.807   29.266   14.693   1.0638   15.137   0.9667 -0.4443235 1.437453 
1 1 1  -30    8   25 o   7.3847   0.8940   55.962   12.773   49.966   16.407   65.185   20.351   6.8490   1.2436   7.9205   1.2847 -1.071526 1.787977 
1 1 1  -30    8   26 o   13.405   0.6252  178.937   16.399  163.901   20.791  203.690   26.677   12.696   0.8188   14.115   0.9450 -1.418634 1.250420 
1 1 1  -30    8   27 o   9.8441   0.7643  103.413   13.848   90.209   24.035  109.974   16.942   9.2929   1.2932   10.395   0.8149 -1.102304 1.528529 
1 1 1  -30    8   28 f   15.149   0.6368  234.170   17.854  237.264   32.051  232.779   21.498   15.154   1.0575   15.144   0.7098 0.9592056E-02 1.273624 
1 1 1  -30    8   29 o   3.9901   1.0431   14.322   10.698   11.726   18.571   15.612   13.088   4.0131   1.5784   3.9672   1.3641 0.4586053E-01 2.086182 
1 1 1  -30    8   30 o   17.300   0.6304  313.633   20.028  290.455   35.564  324.397   24.236   16.727   1.0631   17.873   0.6780 -1.145939 1.260864 
1 1 1  -30    8   31 o   16.065   0.6145  259.120   18.583  283.491   32.892  247.694   22.521   16.540   0.9943   15.590   0.7223 0.9502068 1.228976 
1 1 1  -30    8   32 o   10.378   0.7059  110.342   14.088  118.336   23.708  105.978   17.517   10.614   1.1168   10.143   0.8635 0.4711123 1.411708 
1 1 1  -30    8   33 o   9.3653   0.6489   91.823   12.014   84.801   17.956   97.513   16.165   9.0074   0.9967   9.7232   0.8312 -0.7157583 1.297862 
1 1 1  -30    8   34 o   9.2265   0.6567   89.259   12.068   87.214   17.755   91.015   16.452   9.1072   0.9748   9.3459   0.8802 -0.2387114 1.313340 
1 1 1  -30    8   35 o   3.1510   0.9283   4.1015   9.6584   7.9279   14.702   1.1964   12.811   3.4255   1.3851   2.8765   1.2363 0.5490055 1.856596 
1 1 1  -30    8   36 o   5.9076   0.8727   39.530   10.555   63.435   15.316   17.912   14.565   7.7294   0.9908   4.0858   1.4370 3.643583 1.745456 
1 1 1  -30    8   37 o   4.3511   1.0392   21.903   10.560   17.996   18.632   23.752   12.817   4.1785   1.5979   4.5236   1.3290 -0.3450737 2.078349 
1 1 1  -30    8   38 o   7.0235   0.8830   51.635   11.725   79.756   19.757   36.350   14.567   8.4877   1.1639   5.5594   1.3283 2.928312 1.766049 
1 1 1  -30    8   39 o   10.057   0.6744  104.837   13.224  131.533   21.900   89.518   16.589   10.987   0.9967   9.1271   0.9088 1.859434 1.348789 
1 1 1  -30    9    1 o   16.526   0.6747  272.646   21.304  289.010   36.355  264.089   26.290   16.872   1.0774   16.181   0.8124 0.6911678 1.349359 
1 1 1  -30    9    2 o   8.0537   0.9861   69.403   14.718   61.374   24.207   74.112   18.538   7.5641   1.6468   8.5432   1.0850 -0.9790993 1.972102 
1 1 1  -30    9    3 o   12.716   0.7118  161.112   17.445  173.928   29.291  154.067   21.717   13.082   1.1195   12.350   0.8792 0.7314205 1.423505 
1 1 1  -30    9    4 o   12.980   0.7063  169.966   17.599  173.197   29.447  168.171   21.950   13.053   1.1280   12.908   0.8503 0.1454115 1.412550 
1 1 1  -30    9    5 o   6.6719   1.0842   46.751   13.864   51.604   22.476   43.771   17.614   6.9297   1.6461   6.4142   1.4114 0.5154943 2.168336 
1 1 1  -30    9    6 o   23.031   0.6291  532.794   27.782  546.845   46.692  525.093   34.568   23.233   1.0049   22.830   0.7571 0.4026394 1.258150 
1 1 1  -30    9    7 o   14.044   0.6953  206.337   18.471  177.254   30.366  223.417   23.270   13.200   1.1502   14.888   0.7815 -1.687779 1.390615 
1 1 1  -30    9    8 f   14.030   0.6835  200.625   18.142  194.969   30.939  203.590   22.397   13.850   1.1169   14.211   0.7880 -0.3605642 1.366931 
1 1 1  -30    9    9 o   21.578   0.6100  464.810   25.209  488.828   42.722  451.979   31.225   21.973   0.9722   21.184   0.7370 0.7887821 1.219928 
1 1 1  -30    9   10 o   12.010   0.6823  140.742   15.972  169.761   26.447  124.082   20.039   12.940   1.0219   11.079   0.9043 1.860630 1.364588 
1 1 1  -30    9   11 o   7.3543   0.9498   56.963   13.155   53.926   21.426   58.801   16.666   7.1009   1.5520   7.6078   1.0953 -0.5068984 1.899595 
1 1 1  -30    9   12 o   12.425   0.7769  150.315   17.391  172.184   33.665  142.354   20.311   12.977   1.2971   11.873   0.8553 1.103444 1.553753 
1 1 1  -30    9   13 o   11.456   0.8590  140.274   16.820  121.158   32.834  147.075   19.584   10.839   1.5146   12.074   0.8110 -1.234262 1.718081 
1 1 1  -30    9   14 o   24.222   0.7710  596.570   37.337  577.398   52.713  615.873   52.894   23.825   1.1062   24.618   1.0743 -0.7928524 1.542035 
1 1 1  -30    9   15 o   14.159   0.8579  205.380   24.157  198.911   35.776  210.802   32.752   13.935   1.2836   14.382   1.1386 -0.4469023 1.715867 
1 1 1  -30    9   16 o   4.0965   1.2493  -1.5728   18.815  -9.1604   26.515   6.1221   26.702   3.8065   1.7015   4.3864   1.8297 -0.5799036 2.498586 
1 1 1  -30    9   17 o   11.793   0.9466  143.655   22.188  151.120   30.293  135.016   32.590   12.146   1.2470   11.440   1.4244 0.7066946 1.893113 
1 1 1  -30    9   18 o   24.974   0.7664  632.676   38.189  577.182   52.245  696.345   55.961   23.797   1.0977   26.151   1.0700 -2.353674 1.532898 
1 1 1  -30    9   19 o   16.809   0.8030  287.371   26.863  277.089   35.992  300.301   40.361   16.484   1.0917   17.134   1.1778 -0.6494484 1.605969 
1 1 1  -30    9   20 o   19.818   1.0124  399.742   40.127  399.742   40.127   0.0000   0.0000   19.818   1.0124  ?   ?       ?      ? 
1 1 1  -30    9   21 o   5.3963   1.7707   30.013   22.076   30.013   22.076   0.0000   0.0000   5.3963   1.7707  ?   ?       ?      ? 
1 1 1  -30    9   22 o   8.7304   0.9052   83.370   14.584   98.407   19.175   62.732   22.464   9.8305   0.9753   7.6304   1.5253 2.200164 1.810476 
1 1 1  -30    9   23 o   4.6972   1.0468   23.559   11.463   30.381   14.326   11.421   19.110   5.3102   1.3469   4.0843   1.6029 1.225863 2.093655 
1 1 1  -30    9   24 o   12.537   0.6486  160.798   15.615  162.260   19.589  158.251   25.862   12.650   0.7743   12.424   1.0408 0.2258911 1.297167 
1 1 1  -30    9   25 o   11.674   0.6762  138.779   15.305  137.021   19.352  141.715   25.008   11.607   0.8336   11.741   1.0650 -0.1348324 1.352444 
1 1 1  -30    9   26 o   17.746   0.5959  322.442   20.309  327.130   25.517  314.342   33.542   17.969   0.7100   17.522   0.9571 0.4470425 1.191728 
1 1 1  -30    9   27 o   12.050   0.6825  150.818   16.028  158.106   20.798  140.158   25.153   12.452   0.8352   11.648   1.0797 0.8035688 1.365025 
1 1 1  -30    9   28 o   5.5139   1.0448   31.191   11.281   42.752   19.671   25.525   13.770   6.1868   1.5832   4.8410   1.3639 1.345751 2.089677 
1 1 1  -30    9   29 o   10.118   0.7271   95.395   13.955  151.880   24.472   68.177   16.988   12.124   1.0093   8.1129   1.0470 4.010891 1.454222 
1 1 1  -30    9   30 o   8.6409   0.8166   78.495   13.127   77.190   23.096   79.118   15.954   8.5140   1.3564   8.7678   0.9098 -0.2538023 1.633220 
1 1 1  -30    9   31 o   12.348   0.6597  152.272   15.377  173.821   27.295  142.254   18.611   12.909   1.0572   11.786   0.7895 1.122865 1.319465 
1 1 1  -30    9   32 o   10.304   0.7189  114.226   13.691  100.980   23.632  120.918   16.797   9.7486   1.2120   10.859   0.7734 -1.110220 1.437800 
1 1 1  -30    9   33 o   4.4855   0.9863   22.519   10.028   16.127   15.227   27.415   13.327   4.0332   1.4633   4.9379   1.3228 -0.9047341 1.972557 
1 1 1  -30    9   34 o   3.2682   0.9341   6.9397   9.4452   4.0120   14.699   8.9989   12.327   3.2037   1.3483   3.3327   1.2931 -0.1289184 1.868141 
1 1 1  -30    9   35 o   7.6114   0.7332   62.015   11.038   58.639   16.572   64.706   14.798   7.3848   1.1220   7.8380   0.9440 -0.4532185 1.466310 
1 1 1  -30    9   36 o   8.9665   0.7089   83.932   12.339   93.607   20.431   78.377   15.481   9.3085   1.0975   8.6245   0.8975 0.6840334 1.417717 
1 1 1  -30    9   37 o   2.9111   0.9131 -11.0634   10.173   13.630   18.653 -21.5174   12.136   3.9118   1.5678   1.9104   0.9364 2.001403 1.826102 
1 1 1  -30    9   38 o   3.9634   1.0286   13.196   10.527   29.505   18.413   5.2761   12.831   4.8733   1.6180   3.0534   1.2705 1.819925 2.057266 
1 1 1  -30    9   39 o   4.6230   1.1292   26.448   12.999   19.280   18.732   33.106   18.054   4.1550   1.5990   5.0910   1.5947 -0.9359865 2.258307 
1 1 1  -30   10    1 o   18.713   0.6757  366.267   23.719  317.643   39.794  393.058   29.539   17.674   1.1258   19.752   0.7477 -2.078209 1.351474 
1 1 1  -30   10    2 o   17.233   0.6750  302.596   22.012  294.151   37.529  307.025   27.177   17.014   1.1029   17.452   0.7786 -0.4380455 1.350050 
1 1 1  -30   10    3 o   7.7536   1.0153   68.140   14.186   48.274   24.034   78.761   17.574   6.6903   1.7691   8.8168   0.9966 -2.126541 2.030502 
1 1 1  -30   10    4 o   14.886   0.6706  221.595   19.203  233.892   32.242  214.837   23.904   15.180   1.0620   14.592   0.8191 0.5878496 1.341147 
1 1 1  -30   10    5 o   11.364   0.7361  127.085   16.353  149.515   26.773  113.737   20.653   12.130   1.1036   10.598   0.9744 1.531808 1.472180 
1 1 1  -30   10    6 o   6.5835   1.0571   43.996   13.486   61.020   21.673   33.240   17.227   7.5803   1.4827   5.5868   1.5071 1.993468 2.114166 
1 1 1  -30   10    7 o   17.487   0.6447  313.614   21.487  293.773   35.723  324.862   26.897   17.016   1.0497   17.957   0.7489 -0.9413776 1.289470 
1 1 1  -30   10    8 o   22.731   0.6474  498.908   27.502  588.611   50.182  460.399   32.880   24.088   1.0416   21.373   0.7692 2.715225 1.294853 
1 1 1  -30   10    9 o   22.684   0.6474  500.849   27.450  574.915   49.818  468.559   32.893   23.804   1.0464   21.563   0.7627 2.241482 1.294892 
1 1 1  -30   10   10 o   11.637   0.8524  136.746   19.840   0.0000   0.0000  136.746   19.840  ?   ?    11.637   0.8524      ?      ? 
1 1 1  -30   10   11 o   11.790   0.8460  140.366   19.949   0.0000   0.0000  140.366   19.949  ?   ?    11.790   0.8460      ?      ? 
1 1 1  -30   10   12 o   17.173   0.7522  297.250   25.834   0.0000   0.0000  297.250   25.834  ?   ?    17.173   0.7522      ?      ? 
1 1 1  -30   10   13 o   17.528   1.1071  312.714   38.812   0.0000   0.0000  312.714   38.812  ?   ?    17.528   1.1071      ?      ? 
1 1 1  -30   10   14 o   11.023   0.9909  123.488   21.614  151.754   32.463  100.978   28.969   12.156   1.3352   9.8901   1.4645 2.266422 1.981830 
1 1 1  -30   10   15 o   11.097   0.9836  125.011   21.522  158.237   32.414   98.813   28.782   12.417   1.3053   9.7780   1.4718 2.638685 1.967180 
1 1 1  -30   10   16 o   19.645   0.7804  393.516   30.645  401.314   42.909  385.397   43.781   19.852   1.0807   19.439   1.1261 0.4126434 1.560808 
1 1 1  -30   10   17 f   9.0749   1.1575   87.027   20.103   86.275   25.920   88.163   31.847   9.1424   1.4176   9.0075   1.8303 0.1349154 2.315019 
1 1 1  -30   10   18 o   14.012   0.7463  188.008   19.221  171.486   22.628  230.814   36.423   13.014   0.8694   15.010   1.2133 -1.996270 1.492620 
1 1 1  -30   10   19 o   15.787   0.7139  258.765   20.348  266.138   24.272  241.332   37.323   16.235   0.7475   15.339   1.2166 0.8960552 1.427897 
1 1 1  -30   10   20 o   6.5465   1.1908   37.971   14.691   25.610   17.120   72.502   28.613   4.9581   1.5529   8.1349   1.8058 -3.176851 2.381653 
1 1 1  -30   10   21 o   4.3935   1.5508   18.110   16.978   18.110   16.978   0.0000   0.0000   4.3935   1.5508  ?   ?       ?      ? 
1 1 1  -30   10   22 o   4.8055   1.0813   23.462   12.262   32.997   16.930   12.942   17.784   5.5222   1.4959   4.0889   1.5618 1.433281 2.162554 
1 1 1  -30   10   23 o   19.246   0.5933  376.901   21.901  378.207   27.385  374.585   36.480   19.337   0.7081   19.156   0.9522 0.1805573 1.186617 
1 1 1  -30   10   24 o   19.030   0.5838  366.372   21.276  362.009   26.452  374.367   35.809   18.914   0.6993   19.146   0.9352 -0.2315311 1.167685 
1 1 1  -30   10   25 o   16.451   0.6187  284.380   19.220  305.378   24.113  247.799   31.827   17.368   0.6942   15.534   1.0244 1.833965 1.237469 
1 1 1  -30   10   26 o   6.0551   1.0300   39.660   12.062   37.752   15.326   42.764   19.551   5.8946   1.3315   6.2156   1.5718 -0.3210130 2.059909 
1 1 1  -30   10   27 o   9.2559   0.8006   89.523   14.273   91.044   18.032   86.972   23.354   9.4112   0.9580   9.1007   1.2831 0.3104591 1.601276 
1 1 1  -30   10   28 o   19.530   0.6155  390.558   22.399  391.065   39.588  390.318   27.165   19.455   1.0175   19.606   0.6928 -0.1513500 1.230919 
1 1 1  -30   10   29 o   5.4819   1.0790   34.450   12.055   27.360   21.208   37.835   14.653   5.0778   1.7367   5.8860   1.2811 -0.8082042 2.158086 
1 1 1  -30   10   30 o   8.3251   0.8291   63.645   12.435  117.362   22.451   39.875   14.935   10.616   1.0575   6.0347   1.2772 4.580805 1.658169 
1 1 1  -30   10   31 o   9.4485   0.7376   88.065   13.290  110.876   23.431   77.247   16.136   10.260   1.1418   8.6366   0.9342 1.623799 1.475288 
1 1 1  -30   10   32 o   6.0751   0.9792   39.816   11.191   47.771   19.181   35.710   13.779   6.4701   1.5099   5.6802   1.2471 0.7899461 1.958311 
1 1 1  -30   10   33 o   3.6044   0.9817   10.419   10.657  -5.1472   18.892   17.685   12.907   3.1541   1.4209   4.0547   1.3550 -0.9006035 1.963425 
1 1 1  -30   10   34 o   4.3676   1.0002   20.775   10.038   26.469   15.000   16.157   13.508   4.8007   1.4444   3.9344   1.3839 0.8662915 2.000362 
1 1 1  -30   10   35 o   4.4199   0.8805   16.298   10.107   43.280   15.416  -4.0433   13.385   6.1747   1.2899   2.6652   1.1988 3.509467 1.760934 
1 1 1  -30   10   36 o   4.4007   1.0903   21.642   11.866   26.397   17.650   17.720   16.030   4.7219   1.5845   4.0795   1.4981 0.6424170 2.180580 
1 1 1  -30   10   37 o   4.3962   1.0951   21.366   12.029   29.646   18.404   15.191   15.893   4.9160   1.6169   3.8765   1.4774 1.039483 2.190250 
1 1 1  -30   10   38 o   4.8538   1.1341   28.714   13.894   43.287   19.393   13.344   19.917   5.8222   1.6110   3.8854   1.5966 1.936750 2.268126 
1 1 1  -30   11    1 o   14.253   0.7391  218.519   19.453  169.502   32.364  246.243   24.340   12.879   1.2564   15.627   0.7788 -2.747399 1.478223 
1 1 1  -30   11    2 o   8.4325   1.0607   85.257   15.667   47.759   26.453  105.517   19.444   6.6561   1.8957   10.209   0.9523 -3.552830 2.121449 
1 1 1  -30   11    3 o   19.931   0.6542  407.019   24.720  385.109   41.674  418.912   30.704   19.473   1.0700   20.389   0.7530 -0.9157276 1.308409 
1 1 1  -30   11    4 o   26.738   0.6724  704.545   33.649  777.886   60.432  671.592   40.509   27.668   1.0921   25.808   0.7848 1.860268 1.344860 
1 1 1  -30   11    5 o   14.825   0.7532  211.341   20.174  251.115   39.165  196.975   23.537   15.682   1.2487   13.968   0.8426 1.714078 1.506391 
1 1 1  -30   11    6 o   15.612   0.7865  245.775   24.558   0.0000   0.0000  245.775   24.558  ?   ?    15.612   0.7865      ?      ? 
1 1 1  -30   11    7 o   19.240   0.7436  372.953   28.612   0.0000   0.0000  372.953   28.612  ?   ?    19.240   0.7436      ?      ? 
1 1 1  -30   11    8 o   13.765   0.8136  191.191   22.397   0.0000   0.0000  191.191   22.397  ?   ?    13.765   0.8136      ?      ? 
1 1 1  -30   11    9 o   11.465   0.8770  132.862   20.109   0.0000   0.0000  132.862   20.109  ?   ?    11.465   0.8770      ?      ? 
1 1 1  -30   11   10 o   11.019   0.8915  122.799   19.646   0.0000   0.0000  122.799   19.646  ?   ?    11.019   0.8915      ?      ? 
1 1 1  -30   11   11 f   6.8702   1.2736   49.765   16.855   0.0000   0.0000   49.765   16.855  ?   ?    6.8702   1.2736      ?      ? 
1 1 1  -30   11   12 o   3.9915   1.6613   4.9303   21.944   0.0000   0.0000   4.9303   21.944  ?   ?    3.9915   1.6613      ?      ? 
1 1 1  -30   11   13 o   18.576   0.6995  360.930   24.308  383.895   30.114  317.979   41.183   19.504   0.7720   17.648   1.1668 1.856190 1.399088 
1 1 1  -30   11   14 o   4.8238   1.0989   10.533   14.934 -16.6730   19.539   48.750   23.158   2.9439   1.3695   6.7038   1.7191 -3.759885 2.197889 
1 1 1  -30   11   15 o   4.0371   1.0259  -1.5306   13.544 -30.3044   18.267   33.602   20.185   2.4507   1.1895   5.6236   1.6718 -3.172888 2.051813 
1 1 1  -30   11   16 o   9.1459   0.9385   85.659   16.612   84.531   20.955   87.569   27.254   9.0966   1.1518   9.1952   1.4820 -0.9865952E-01 1.876916 
1 1 1  -30   11   17 o   15.117   0.7456  228.672   20.593  222.813   24.429  243.059   38.282   14.842   0.8230   15.391   1.2436 -0.5486174 1.491270 
1 1 1  -30   11   18 o   9.6267   1.0293   99.036   16.977  101.072   19.981   93.752   32.193   9.9661   1.0024   9.2873   1.7981 0.6788187 2.058670 
1 1 1  -30   11   19 o   12.596   0.7955  166.327   18.093  172.280   21.640  152.498   32.981   13.044   0.8295   12.147   1.3576 0.8972034 1.590948 
1 1 1  -30   11   20 o   6.0572   1.1283   44.178   14.797   55.741   17.287   12.477   28.623   7.3692   1.1729   4.7452   1.9278 2.623951 2.256568 
1 1 1  -30   11   21 o   12.506   0.6777  158.719   16.675  155.630   21.623  163.251   26.190   12.377   0.8736   12.636   1.0364 -0.2589664 1.355427 
1 1 1  -30   11   22 o   8.7819   0.8287   80.083   14.289   82.720   18.719   76.401   22.119   8.9844   1.0418   8.5795   1.2891 0.4048939 1.657395 
1 1 1  -30   11   23 o   13.638   0.6358  189.644   16.702  189.636   20.982  189.657   27.592   13.674   0.7672   13.603   1.0142 0.7049179E-01 1.271699 
1 1 1  -30   11   24 o   6.2223   1.0241   40.831   12.292   34.932   15.663   50.291   19.834   5.6647   1.3923   6.7800   1.5022 -1.115306 2.048239 
1 1 1  -30   11   25 o   6.2284   1.0063   41.092   11.979   36.644   15.123   48.581   19.625   5.8085   1.3304   6.6484   1.5103 -0.8398795 2.012679 
1 1 1  -30   11   26 o   10.508   0.6946  111.294   14.296  102.904   18.184  124.872   23.133   10.022   0.9073   10.994   1.0521 -0.9726114 1.389225 
1 1 1  -30   11   27 o   6.4899   1.0053   49.128   13.054   64.765   17.132   27.483   20.157   7.9014   1.0841   5.0784   1.6932 2.823002 2.010575 
1 1 1  -30   11   28 o   13.777   0.6581  201.461   17.276  220.113   22.042  171.756   27.817   14.699   0.7498   12.856   1.0818 1.842391 1.316282 
1 1 1  -30   11   29 o   7.4801   0.8835   55.408   12.374   74.798   22.056   46.502   14.948   8.3907   1.3143   6.5695   1.1811 1.821220 1.767023 
1 1 1  -30   11   30 o   3.7462   0.9531   11.138   10.816 -14.7048   19.252   23.056   13.074   2.9079   1.3550   4.5844   1.3409 -1.676527 1.906290 
1 1 1  -30   11   31 o   3.2800   0.9544   4.6461   10.459  -9.7225   18.548   11.345   12.665   2.9930   1.3714   3.5671   1.3276 -0.5741506 1.908728 
1 1 1  -30   11   32 o   10.119   0.7447  108.653   14.662  105.955   23.393  110.398   18.816   9.9483   1.1757   10.290   0.9143 -0.3414183 1.489407 
1 1 1  -30   11   33 o   11.307   0.7163  134.520   15.650  138.454   25.764  132.219   19.702   11.358   1.1342   11.256   0.8752 0.1020727 1.432639 
1 1 1  -30   11   34 o   3.3040   0.9608   5.1287   10.541   12.050   14.752  -2.0914   15.067   3.6843   1.4187   2.9237   1.2962 0.7605679 1.921698 
1 1 1  -30   11   35 o   3.7783   1.0594   10.665   12.368   19.763   17.559   1.7060   17.424   4.2838   1.5687   3.2728   1.4241 1.011043 2.118717 
1 1 1  -30   11   36 o   6.6116   1.0763   52.954   13.994   45.747   19.741   60.233   19.840   6.0857   1.6005   7.1374   1.4395 -1.051725 2.152636 
1 1 1  -30   11   37 f   10.581   0.7777  123.754   16.285  127.801   21.819  118.663   24.470   10.857   1.0048   10.305   1.1873 0.5526304 1.555422 
1 1 1  -30   11   38 o   4.0920   1.1865  -9.9636   15.728 -31.7293   18.293   51.727   30.797   2.2900   1.1278   5.8940   2.0878 -3.604029 2.372915 
1 1 1  -30   12    1 o   12.601   0.8527  160.514   21.490   0.0000   0.0000  160.514   21.490  ?   ?    12.601   0.8527      ?      ? 
1 1 1  -30   12    2 o   5.9009   1.4656   37.306   17.219   0.0000   0.0000   37.306   17.219  ?   ?    5.9009   1.4656      ?      ? 
1 1 1  -30   12    3 o   4.0942   1.5056   14.128   16.200   0.0000   0.0000   14.128   16.200  ?   ?    4.0942   1.5056      ?      ? 
1 1 1  -30   12    4 o   23.607   0.7553  561.980   35.662   0.0000   0.0000  561.980   35.662  ?   ?    23.607   0.7553      ?      ? 
1 1 1  -30   12    5 o   10.145   0.9556  104.295   19.388   0.0000   0.0000  104.295   19.388  ?   ?    10.145   0.9556      ?      ? 
1 1 1  -30   12    6 o   13.427   0.8181  182.064   21.971   0.0000   0.0000  182.064   21.971  ?   ?    13.427   0.8181      ?      ? 
1 1 1  -30   12    7 o   2.3690   1.1258 -17.7312   14.503   0.0000   0.0000 -17.7312   14.503  ?   ?    2.3690   1.1258      ?      ? 
1 1 1  -30   12    8 o   12.732   0.8397  163.805   21.382   0.0000   0.0000  163.805   21.382  ?   ?    12.732   0.8397      ?      ? 
1 1 1  -30   12    9 o   7.8058   1.1753   79.600   15.681   35.211   32.942   92.605   17.831   6.0513   2.1576   9.5603   0.9325 -3.508939 2.350507 
1 1 1  -30   12   10 o   23.649   0.6443  539.805   28.385  639.867   52.151  497.682   33.836   25.088   1.0394   22.210   0.7617 2.878145 1.288603 
1 1 1  -30   12   11 o   12.569   0.9324  162.890   23.319  153.869   34.117  170.798   31.945   12.221   1.3958   12.916   1.2366 -0.6956463 1.864842 
1 1 1  -30   12   12 o   15.894   0.6965  249.174   21.319  231.184   26.373  283.091   36.213   15.115   0.8724   16.672   1.0860 -1.557117 1.393046 
1 1 1  -30   12   13 o   8.5230   1.1074   84.674   17.052  102.829   21.450   53.500   28.107   10.050   1.0671   6.9957   1.9407 3.054476 2.214786 
1 1 1  -30   12   14 o   14.637   0.7698  231.684   20.734  260.900   25.874  179.260   34.659   16.068   0.8051   13.206   1.3122 2.862149 1.539521 
1 1 1  -30   12   15 o   10.946   0.9114  132.547   18.110  152.741   22.603   96.347   30.264   12.273   0.9209   9.6196   1.5730 2.652933 1.822766 
1 1 1  -30   12   16 o   5.9237   1.2160   37.332   15.156   34.054   20.100   41.652   23.074   5.6451   1.6659   6.2023   1.7719 -0.5572066 2.432048 
1 1 1  -30   12   17 o   18.158   0.6953  350.007   23.243  378.049   28.559  294.999   39.999   19.350   0.7380   16.967   1.1787 2.383038 1.390691 
1 1 1  -30   12   18 o   12.527   0.7857  156.972   18.034  151.857   21.410  169.465   33.463   12.237   0.8748   12.818   1.3053 -0.5808249 1.571372 
1 1 1  -30   12   19 o   15.354   0.7180  240.891   20.119  241.488   24.014  239.486   36.851   15.449   0.7772   15.259   1.2075 0.1894722 1.435966 
1 1 1  -30   12   20 o   4.9404   1.0361   24.745   11.491   37.163   16.873   14.004   15.693   5.8550   1.4488   4.0257   1.4817 1.829315 2.072289 
1 1 1  -30   12   21 o   15.173   0.5479  233.561   16.613  227.811   23.783  239.040   23.217   14.985   0.7935   15.360   0.7558 -0.3750849 1.095846 
1 1 1  -30   12   22 o   17.930   0.5904  321.557   20.588  305.011   25.942  349.707   33.837   17.347   0.7477   18.514   0.9138 -1.166464 1.180768 
1 1 1  -30   12   23 o   3.9934   0.9858   13.264   11.236   25.634   14.142  -7.9156   18.505   4.8765   1.3851   3.1102   1.4032 1.766245 1.971699 
1 1 1  -30   12   24 o   13.150   0.6578  184.214   16.176  201.359   20.240  153.906   26.911   14.093   0.7181   12.208   1.1022 1.884865 1.315519 
1 1 1  -30   12   25 o   15.040   0.6086  230.736   17.593  229.576   22.018  232.783   29.258   15.033   0.7323   15.048   0.9722 -0.1521206E-01 1.217138 
1 1 1  -30   12   26 f   4.6484   1.0581   23.123   12.035   32.245   15.242   8.0186   19.612   5.4134   1.3980   3.8833   1.5887 1.530026 2.116275 
1 1 1  -30   12   27 o   3.6548   1.0234   7.5918   11.272   1.4191   15.075   15.418   16.975   3.1686   1.3508   4.1411   1.5378 -0.9725363 2.046848 
1 1 1  -30   12   28 o   11.721   0.7104  145.257   15.872  153.439   20.028  131.444   26.022   12.242   0.8180   11.199   1.1618 1.042932 1.420859 
1 1 1  -30   12   29 o   3.4446   1.0273   3.1937   12.319  -5.5445   19.486   9.0112   15.899   3.2443   1.4538   3.6449   1.4519 -0.4005411 2.054677 
1 1 1  -30   12   30 f   3.9907   1.0901   13.163   12.155   14.805   19.193   12.064   15.706   4.1729   1.6150   3.8086   1.4646 0.3642538 2.180215 
1 1 1  -30   12   31 f   3.7095   1.0383   5.0067   12.559 -10.2557   17.217   22.364   18.361   2.8365   1.3076   4.5824   1.6132 -1.745888 2.076646 
1 1 1  -30   12   32 o   5.5448   1.0201   32.994   13.952   64.860   19.947   2.4731   19.521   7.5845   1.3652   3.5051   1.5162 4.079381 2.040286 
1 1 1  -30   12   33 o   9.8273   0.8494  105.684   16.504   93.897   24.142  116.024   22.614   9.2376   1.3067   10.417   1.0854 -1.179232 1.698749 
1 1 1  -30   12   34 o   3.8512   1.1805   2.3828   15.552   17.719   28.306  -4.2488   18.613   4.5695   1.8931   3.1328   1.4110 1.436746 2.361044 
1 1 1  -30   12   35 o   4.2483   1.1308   19.225   13.127   21.795   18.108   16.379   19.056   4.4010   1.5959   4.0956   1.6025 0.3054008 2.261614 
1 1 1  -30   12   36 o   9.3657   0.7403   96.945   13.547   83.538   20.380  107.557   18.133   8.6788   1.1741   10.053   0.9019 -1.373733 1.480550 
1 1 1  -30   12   37 o   5.2488   1.0755   34.566   11.892   33.565   18.326   35.295   15.630   5.1312   1.6066   5.3665   1.4303 -0.2352481 2.151055 
1 1 1  -30   13    1 o   18.141   0.7846  332.283   28.468   0.0000   0.0000  332.283   28.468  ?   ?    18.141   0.7846      ?      ? 
1 1 1  -30   13    2 o   2.8455   1.2905  -8.5781   15.886   0.0000   0.0000  -8.5781   15.886  ?   ?    2.8455   1.2905      ?      ? 
1 1 1  -30   13    3 o   23.993   0.6556  591.124   29.813  558.182   50.252  609.016   37.035   23.417   1.0730   24.570   0.7537 -1.153013 1.311230 
1 1 1  -30   13    4 o   4.5299   1.2571   13.777   14.253   14.797   31.137   13.506   16.031   5.0222   2.0211   4.0376   1.4954 0.9846439 2.514150 
1 1 1  -30   13    5 o   8.3320   1.2056   76.628   16.385   68.411   35.231   78.896   18.508   7.8570   2.1702   8.8070   1.0508 -0.9500160 2.411237 
1 1 1  -30   13    6 o   5.4840   1.3038   28.909   14.705   29.714   32.586   28.703   16.479   5.7640   2.1326   5.2041   1.5006 0.5598946 2.607666 
1 1 1  -30   13    7 o   5.9118   1.1676   14.621   14.503   82.622   31.996  -2.9634   16.271   8.6988   1.8929   3.1249   1.3675 5.573951 2.335213 
1 1 1  -30   13    8 o   21.116   0.6507  430.922   25.644  510.112   46.935  397.222   30.618   22.394   1.0479   19.838   0.7717 2.555872 1.301408 
1 1 1  -30   13    9 o   10.910   1.0582  124.591   22.655  114.814   34.718  131.840   29.896   10.492   1.6546   11.328   1.3196 -0.8364468 2.116330 
1 1 1  -30   13   10 o   8.3802   1.0627   73.211   17.146   70.303   22.219   77.494   26.961   8.2672   1.3438   8.4931   1.6466 -0.2259045 2.125371 
1 1 1  -30   13   11 f   12.356   0.8629  167.270   19.630  194.969   24.874  121.539   31.961   13.874   0.8964   10.837   1.4746 3.036898 1.725701 
1 1 1  -30   13   12 o   12.757   0.7707  162.671   19.158  152.388   24.171  180.044   31.419   12.248   0.9868   13.267   1.1841 -1.019470 1.541362 
1 1 1  -30   13   13 o   7.9547   1.0959   67.403   16.639   68.953   21.304   64.978   26.645   8.1887   1.3008   7.7207   1.7641 0.4679861 2.191848 
1 1 1  -30   13   14 o   10.124   0.8625  103.270   17.211   94.882   22.196  115.921   27.257   9.6313   1.1523   10.617   1.2836 -0.9858665 1.724936 
1 1 1  -30   13   15 o   16.039   0.7266  270.235   21.944  289.838   27.439  235.453   36.551   16.926   0.8105   15.151   1.2063 1.775870 1.453292 
1 1 1  -30   13   16 o   6.5424   1.1811   47.392   15.490   52.342   20.223   40.363   24.096   6.9715   1.4952   6.1134   1.8288 0.8580947 2.362241 
1 1 1  -30   13   17 o   10.634   0.8510  120.071   16.793  127.965   20.692  104.837   28.745   11.222   0.9219   10.045   1.4308 1.176507 1.702064 
1 1 1  -30   13   18 o   3.4025   1.0154  -0.9245   12.945   11.787   15.305 -32.8867   24.268   3.8525   1.4542   2.9526   1.4175 0.8999891 2.030776 
1 1 1  -30   13   19 o   9.0536   0.7383   85.966   12.912   61.625   18.420  109.477   18.104   7.7305   1.1914   10.377   0.8723 -2.646260 1.476622 
1 1 1  -30   13   20 o   4.7782   1.0472   23.229   11.397   32.760   16.601   14.732   15.674   5.4895   1.4788   4.0669   1.4832 1.422611 2.094480 
1 1 1  -30   13   21 o   19.265   0.5151  375.950   19.842  386.185   28.189  365.899   27.934   19.527   0.7218   19.003   0.7350 0.5242310 1.030133 
1 1 1  -30   13   22 o   13.046   0.5810  173.221   15.083  196.602   21.643  151.146   21.030   13.914   0.7777   12.179   0.8634 1.735683 1.162049 
1 1 1  -30   13   23 o   2.8923   0.9175  -5.7653   10.761  -6.8072   13.849  -4.1781   17.093   2.6668   1.2076   3.1179   1.3815 -0.4511368 1.834907 
1 1 1  -30   13   24 o   20.080   0.6997  415.551   28.037  403.568   40.672  426.401   38.701   19.781   1.0281   20.379   0.9496 -0.5974579 1.399486 
1 1 1  -30   13   25 o   4.8054   1.1788   23.233   13.775   27.549   20.847   19.888   18.352   5.1005   1.7220   4.5103   1.6102 0.5902262 2.357503 
1 1 1  -30   13   26 o   7.4145   1.0525   61.668   15.119   48.246   22.642   72.468   20.311   6.5181   1.7140   8.3109   1.2219 -1.792789 2.105005 
1 1 1  -30   13   27 o   7.6222   0.8632   60.118   12.714   50.475   16.461   74.379   20.018   6.8272   1.2516   8.4171   1.1891 -1.589921 1.726452 
1 1 1  -30   13   28 o   10.001   0.7102  101.249   13.985   89.695   17.951  119.088   22.305   9.3075   0.9643   10.694   1.0429 -1.386152 1.420442 
1 1 1  -30   13   29 o   19.120   0.6180  387.701   22.210  412.250   27.670  343.236   37.239   20.107   0.6881   18.133   1.0268 1.973845 1.236054 
1 1 1  -30   13   30 o   3.9465   1.1029   10.538   13.408   0.4663   19.131   20.262   18.797   3.4263   1.4916   4.4667   1.6250 -1.040473 2.205732 
1 1 1  -30   13   31 o   11.510   0.7825  141.130   17.965  144.178   26.484  138.531   24.451   11.602   1.1414   11.418   1.0707 0.1838427 1.564988 
1 1 1  -30   13   32 o   3.2469   1.0053  -1.4518   12.723  -9.4708   17.939   6.6640   18.047   2.9052   1.3376   3.5886   1.5012 -0.6834159 2.010666 
1 1 1  -30   13   33 o   6.0037   1.0416   42.855   12.395   37.746   19.041   46.612   16.328   5.6075   1.6120   6.3999   1.3195 -0.7923498 2.083153 
1 1 1  -30   13   34 o   14.342   0.7433  222.067   19.395  220.033   35.382  222.941   23.189   14.073   1.2571   14.612   0.7935 -0.5385809 1.486582 
1 1 1  -30   13   35 o   8.3640   0.8017   77.466   13.247   71.319   19.736   82.506   17.871   7.9893   1.2351   8.7387   1.0225 -0.7493868 1.603480 
1 1 1  -30   13   36 o   3.3230   0.9902   5.6522   11.078   10.747   17.404   2.1821   14.363   3.6476   1.4950   2.9984   1.2988 0.6491168 1.980361 
1 1 1  -30   14    1 o   9.2266   0.8887   86.565   15.707   90.071   26.512   84.669   19.497   9.3370   1.4197   9.1162   1.0693 0.2207727 1.777405 
1 1 1  -30   14    2 o   13.270   0.7404  183.984   18.409  164.705   31.228  194.253   22.790   12.678   1.2316   13.861   0.8221 -1.183341 1.480761 
1 1 1  -30   14    3 o   16.919   0.6438  282.497   21.028  318.829   35.461  262.792   26.116   17.713   1.0010   16.125   0.8098 1.587181 1.287531 
1 1 1  -30   14    4 o   5.3289   1.2914   20.205   14.399   47.416   31.314   12.909   16.215   6.6511   2.1026   4.0067   1.5000 2.644339 2.582801 
1 1 1  -30   14    5 o   12.486   0.8686  154.856   18.600  169.316   38.409  150.427   21.259   12.781   1.5025   12.190   0.8720 0.5911341 1.737194 
1 1 1  -30   14    6 o   8.9768   1.1659   95.175   16.382   69.130   34.645  102.675   18.592   7.8898   2.1410   10.064   0.9237 -2.173939 2.331741 
1 1 1  -30   14    7 o   28.991   0.8206  862.446   47.185  993.665   67.015  733.446   66.447   31.232   1.0729   26.749   1.2420 4.482689 1.641247 
1 1 1  -30   14    8 o   17.615   0.8621  317.220   29.939  392.470   43.723  250.790   41.081   19.612   1.1147   15.617   1.3153 3.995662 1.724101 
1 1 1  -30   14    9 o   13.711   0.7544  186.277   20.070  171.236   25.080  213.062   33.469   12.986   0.9657   14.437   1.1592 -1.451080 1.508703 
1 1 1  -30   14   10 f   9.9801   0.9160  103.861   17.571  108.210   22.288   96.719   28.560   10.302   1.0818   9.6586   1.4785 0.6428843 1.831957 
1 1 1  -30   14   11 o   5.7627   1.2391   33.925   15.364   27.506   19.727   43.821   24.496   5.1702   1.6725   6.3552   1.8288 -1.185003 2.478262 
1 1 1  -30   14   12 o   5.7891   1.2275   33.697   15.537   22.809   20.278   49.180   24.181   4.8684   1.6965   6.7098   1.7746 -1.841393 2.455078 
1 1 1  -30   14   13 o   16.611   0.7495  295.717   23.108  328.119   28.876  238.005   38.537   18.011   0.8016   15.211   1.2668 2.800127 1.499082 
1 1 1  -30   14   14 o   15.319   0.7351  245.829   21.424  263.734   27.088  215.919   35.010   16.136   0.8394   14.502   1.2071 1.634093 1.470235 
1 1 1  -30   14   15 o   6.6640   1.1943   49.248   15.796   52.999   20.274   43.453   25.197   7.0118   1.4916   6.3162   1.8656 0.6956463 2.388541 
1 1 1  -30   14   16 o   14.080   0.7302  203.745   19.760  207.344   24.879  197.595   32.524   14.292   0.8704   13.868   1.1726 0.4238377 1.460326 
1 1 1  -30   14   17 o   6.4859   0.8793   29.005   13.905 -11.4792   17.207  105.177   23.603   2.8627   1.3151   10.109   1.1674 -7.246446 1.758521 
1 1 1  -30   14   18 o   14.918   0.5479  225.440   16.319  228.066   23.831  223.122   22.394   14.994   0.7947   14.841   0.7545 0.1530371 1.095773 
1 1 1  -30   14   19 o   7.8511   0.7972   63.813   12.452   58.914   18.044   68.267   17.205   7.5476   1.1954   8.1545   1.0550 -0.6069002 1.594308 
1 1 1  -30   14   20 o   11.229   0.6502  128.935   14.572  132.217   20.144  125.332   21.105   11.388   0.8844   11.071   0.9532 0.3175879 1.300315 
1 1 1  -30   14   21 o   13.499   0.5981  185.703   16.119  187.380   22.201  183.833   23.442   13.571   0.8179   13.427   0.8730 0.1449804 1.196281 
1 1 1  -30   14   22 o   8.2439   0.7911   71.110   12.875   80.569   17.779   60.678   18.669   8.8539   1.0040   7.6339   1.2228 1.219981 1.582164 
1 1 1  -30   14   23 o   5.5125   0.8660   24.131   11.505  -2.5134   14.578   68.127   18.733   2.9324   1.2886   8.0925   1.1574 -5.160181 1.732045 
1 1 1  -30   14   24 o   10.060   0.7107  104.287   13.830  103.825   17.470  105.062   22.635   10.070   0.8674   10.050   1.1261 0.2016830E-01 1.421471 
1 1 1  -30   14   25 o   20.296   0.5947  424.203   22.839  430.112   28.215  412.969   38.899   20.580   0.6855   20.012   0.9719 0.5682564 1.189333 
1 1 1  -30   14   26 o   15.319   0.6240  245.211   18.363  257.619   23.334  225.029   29.760   15.900   0.7338   14.738   1.0096 1.161855 1.248088 
1 1 1  -30   14   27 o   13.461   0.6490  189.791   16.776  198.221   21.280  175.947   27.270   13.926   0.7640   12.996   1.0492 0.9298296 1.297909 
1 1 1  -30   14   28 o   9.2049   0.8287   93.349   14.314  104.049   18.156   75.778   23.267   10.032   0.9049   8.3777   1.3887 1.654437 1.657483 
1 1 1  -30   14   29 o   5.7962   1.0285   35.028   11.935   23.221   15.009   55.329   19.681   4.5888   1.4562   7.0035   1.4527 -2.414622 2.056942 
1 1 1  -30   14   30 o   2.4676   0.8111 -15.5914   10.422 -33.8246   15.638  -1.0229   13.978   2.0492   1.0153   2.8860   1.2651 -0.8368022 1.622191 
1 1 1  -30   14   31 o   15.338   0.6407  242.680   18.998  260.838   31.584  232.384   23.782   15.700   1.0058   14.975   0.7940 0.7252245 1.281486 
1 1 1  -30   14   32 o   3.8180   1.0313   12.258   11.664   0.9547   17.616   21.081   15.564   3.2758   1.4285   4.3601   1.4878 -1.084347 2.062572 
1 1 1  -30   14   33 o   3.9576   1.0579   13.866   13.294 -20.7114   26.036   26.060   15.462   3.1977   1.5164   4.7175   1.4755 -1.519776 2.115750 
1 1 1  -30   14   34 o   5.5337   1.2299   35.401   13.790   48.644   27.053   30.752   16.029   6.0164   1.9595   5.0510   1.4869 0.9653869 2.459744 
1 1 1  -30   14   35 o   5.4832   1.1430   41.432   13.732   21.141   28.845   47.378   15.614   4.5712   1.9038   6.3953   1.2656 -1.824133 2.286077 
1 1 1  -30   14   36 o   5.0315   1.0490   32.203   11.484   25.431   18.091   36.773   14.862   4.5415   1.6011   5.5214   1.3558 -0.9799118 2.098006 
1 1 1  -30   15    1 o   16.748   0.6917  292.109   21.756  264.065   36.863  307.099   26.951   16.064   1.1474   17.432   0.7730 -1.368256 1.383478 
1 1 1  -30   15    2 o   10.634   0.9564  133.744   16.953   79.283   28.451  163.724   21.109   8.5494   1.7234   12.719   0.8298 -4.169536 1.912818 
1 1 1  -30   15    3 o   17.254   0.6644  301.620   21.843  304.490   37.060  300.092   27.039   17.278   1.0725   17.231   0.7846 0.4642296E-01 1.328842 
1 1 1  -30   15    4 o   9.2331   1.2016  127.027   17.572   34.345   36.717  154.562   20.013   6.1039   2.2627   12.362   0.8094 -6.258343 2.403120 
1 1 1  -30   15    5 o   6.2604   1.4598   40.332   20.826   46.038   33.305   36.669   26.688   6.5896   2.1755   5.9312   1.9469 0.6584306 2.919511 
1 1 1  -30   15    6 o   25.123   0.8079  645.592   40.565  677.533   57.621  614.207   57.117   25.751   1.1188   24.496   1.1659 1.255304 1.615846 
1 1 1  -30   15    7 o   10.231   0.8870  102.560   17.591   88.557   21.835  128.456   29.694   9.2992   1.1740   11.163   1.3300 -1.863563 1.774068 
1 1 1  -30   15    8 o   9.8722   0.9274   99.111   17.711   95.430   22.205  105.546   29.362   9.6572   1.1497   10.087   1.4554 -0.4300938 1.854701 
1 1 1  -30   15    9 o   15.750   0.7687  264.719   22.572  291.278   28.227  217.617   37.590   16.963   0.8320   14.537   1.2929 2.425468 1.537477 
1 1 1  -30   15   10 o   5.3133   1.2102   28.973   15.818   42.191   20.506   9.5548   24.855   6.2340   1.6273   4.3926   1.7918 1.841428 2.420469 
1 1 1  -30   15   11 o   5.6820   1.1499   35.590   15.381   52.718   19.785   9.4226   24.455   7.0059   1.4594   4.3581   1.7775 2.647727 2.299863 
1 1 1  -30   15   12 o   15.431   0.7123  241.516   21.126  238.612   26.390  246.697   35.252   15.341   0.8601   15.520   1.1357 -0.1790056 1.424628 
1 1 1  -30   15   13 o   7.9186   1.0783   66.987   16.330   68.331   21.013   64.938   25.949   8.1359   1.2914   7.7014   1.7273 0.4345026 2.156660 
1 1 1  -30   15   14 o   10.183   0.8590  102.271   17.117   83.465   21.729  133.022   27.786   9.0036   1.2067   11.362   1.2227 -2.358526 1.717906 
1 1 1  -30   15   15 o   6.5721   1.1416   48.484   14.883   54.753   19.304   39.295   23.369   7.1388   1.4021   6.0054   1.8020 1.133356 2.283184 
1 1 1  -30   15   16 o   18.648   0.7606  356.939   24.859  357.030   28.930  356.681   48.602   18.769   0.7707   18.528   1.3116 0.2415199 1.521279 
1 1 1  -30   15   17 o   4.1718   1.2218   8.9941   14.544   10.697   16.404   2.7358   31.449   3.8441   1.4916   4.4995   1.9355 -0.6553848 2.443541 
1 1 1  -30   15   18 o   5.4227   1.0118   31.629   11.982   15.194   16.981   47.925   16.909   4.1669   1.5400   6.6786   1.3127 -2.511727 2.023541 
1 1 1  -30   15   19 o   6.1558   1.0632   40.486   12.941   32.922   17.001   50.908   19.957   5.4899   1.5039   6.8217   1.5033 -1.331714 2.126426 
1 1 1  -30   15   20 o   7.5977   0.9408   62.921   13.528   69.705   17.722   53.449   20.941   8.2230   1.0776   6.9723   1.5426 1.250784 1.881699 
1 1 1  -30   15   21 o   3.6490   1.0168   4.7352   11.596  -6.4327   15.445   19.162   17.555   2.8534   1.2852   4.4446   1.5761 -1.591150 2.033647 
1 1 1  -30   15   22 o   7.4609   0.9267   60.165   13.171   63.239   17.154   55.749   20.560   7.8090   1.0983   7.1127   1.4929 0.6963511 1.853398 
1 1 1  -30   15   23 o   15.824   0.6080  260.662   18.280  271.501   22.861  241.445   30.439   16.350   0.6991   15.298   0.9949 1.051715 1.215928 
1 1 1  -30   15   24 o   5.0702   1.0654   28.315   11.427   29.294   14.468   26.691   18.633   5.1596   1.3765   4.9807   1.6264 0.1789079 2.130739 
1 1 1  -30   15   25 o   10.648   0.7257  125.774   14.055  143.029   17.488   94.295   23.622   11.845   0.7382   9.4515   1.2496 2.393643 1.451373 
1 1 1  -30   15   26 o   12.013   0.6860  151.355   15.783  156.635   19.901  142.401   25.913   12.363   0.8048   11.662   1.1110 0.7018900 1.371908 
1 1 1  -30   15   27 o   8.6311   0.8272   80.405   13.569   85.091   17.103   72.446   22.291   9.0587   0.9440   8.2035   1.3586 0.8552094 1.654390 
1 1 1  -30   15   28 o   9.9664   0.7296  100.988   14.164   90.992   17.779  118.354   23.433   9.3471   0.9510   10.586   1.1068 -1.238654 1.459282 
1 1 1  -30   15   29 o   9.2173   0.7586   87.716   13.610   80.080   17.090  100.956   22.503   8.7286   0.9790   9.7061   1.1592 -0.9774942 1.517296 
1 1 1  -30   15   30 o   6.2345   0.9868   43.531   11.726   40.025   14.848   49.344   19.115   5.9574   1.2840   6.5116   1.4989 -0.5542226 1.973620 
1 1 1  -30   15   31 o   3.6702   1.0408   9.5778   12.040   0.0001   18.855   16.172   15.645   3.3330   1.4650   4.0075   1.4787 -0.6745152 2.081558 
1 1 1  -30   15   32 o   6.3861   1.0491   48.954   12.919   44.292   20.939   51.819   16.416   6.0005   1.6788   6.7716   1.2584 -0.7710733 2.098122 
1 1 1  -30   15   33 o   9.8076   0.9100  105.963   16.221  113.194   30.067  102.994   19.265   9.8139   1.5318   9.8012   0.9828 0.1273537E-01 1.819984 
1 1 1  -30   15   34 o   13.824   0.7561  198.751   18.933  233.542   36.242  185.693   22.203   14.391   1.2592   13.258   0.8374 1.133261 1.512184 
1 1 1  -30   15   35 o   6.3909   1.1658   38.987   14.479   95.708   29.191   20.478   16.675   8.5845   1.7593   4.1973   1.5300 4.387213 2.331520 
1 1 1  -30   16    1 o   6.2884   1.2766   43.932   17.983   59.710   23.786   22.878   27.476   7.4037   1.6487   5.1730   1.9495 2.230694 2.553134 
1 1 1  -30   16    2 o   20.634   0.7786  433.470   32.050  405.961   43.487  466.177   47.419   19.925   1.0913   21.343   1.1109 -1.418108 1.557208 
1 1 1  -30   16    3 o   6.1285   1.0155   25.021   17.080 -21.3884   22.561   87.331   26.142   3.0851   1.4470   9.1719   1.4251 -6.086831 2.030954 
1 1 1  -30   16    4 o   12.412   0.9917  158.506   24.515  179.472   36.389  141.082   33.173   13.164   1.3822   11.659   1.4226 1.504454 1.983470 
1 1 1  -30   16    5 o   13.109   0.8081  175.025   20.124  172.794   24.790  179.337   34.461   13.036   0.9508   13.183   1.3070 -0.1475811 1.616294 
1 1 1  -30   16    6 o   4.4226   1.2121   13.104   14.916   8.6776   18.785   20.656   24.537   3.9212   1.5727   4.9239   1.8449 -1.002695 2.424208 
1 1 1  -30   16    7 o   7.3984   1.1472   62.744   16.241   73.004   20.193   43.944   27.333   8.4311   1.1975   6.3657   1.9570 2.065383 2.294302 
1 1 1  -30   16    8 o   13.628   0.8128  199.618   20.527  219.989   25.562  162.626   34.445   14.727   0.8679   12.529   1.3746 2.197932 1.625681 
1 1 1  -30   16    9 o   15.106   0.7697  241.763   21.804  261.378   27.243  206.803   36.369   16.056   0.8484   14.156   1.2846 1.899529 1.539453 
1 1 1  -30   16   10 o   9.5986   0.9132   91.994   17.228   77.474   22.055  114.719   27.592   8.6640   1.2728   10.533   1.3098 -1.869192 1.826360 
1 1 1  -30   16   11 o   10.645   1.1002  118.821   20.058  117.106   23.394  123.580   38.977   10.691   1.0941   10.598   1.9091 0.9287071E-01 2.200365 
1 1 1  -30   16   12 f   6.7253   1.3714   47.529   17.607   45.027   20.307   55.105   35.337   6.4176   1.5903   7.0331   2.2347 -0.6154480 2.742762 
1 1 1  -30   16   13 o   7.9343   1.2779   75.105   18.134   82.349   20.924   53.246   36.346   8.9392   1.1704   6.9293   2.2720 2.009850 2.555706 
1 1 1  -30   16   14 o   16.870   0.7480  267.564   23.032  236.416   26.871  353.817   44.716   15.239   0.8816   18.500   1.2085 -3.260570 1.495941 
1 1 1  -30   16   15 o   13.349   0.8906  181.585   23.778  181.585   23.778   0.0000   0.0000   13.349   0.8906  ?   ?       ?      ? 
1 1 1  -30   16   16 o   14.077   0.8363  201.571   23.545  201.571   23.545   0.0000   0.0000   14.077   0.8363  ?   ?       ?      ? 
1 1 1  -30   16   17 o   2.8259   0.9039 -10.4990   11.489   0.4368   15.515 -23.7763   17.096   3.1832   1.3641   2.4686   1.1864 0.7145994 1.807784 
1 1 1  -30   16   18 o   12.992   0.6757  176.720   16.929  190.331   21.809  156.083   26.854   13.682   0.7970   12.302   1.0914 1.380059 1.351439 
1 1 1  -30   16   19 o   10.898   0.7314  125.562   15.345  137.609   19.861  107.719   24.170   11.614   0.8551   10.182   1.1869 1.431763 1.462859 
1 1 1  -30   16   20 o   14.139   0.6514  210.193   17.663  226.908   22.607  184.002   28.299   14.936   0.7568   13.343   1.0605 1.593728 1.302831 
1 1 1  -30   16   21 o   5.7497   1.0484   36.625   12.134   36.885   16.945   36.350   17.384   5.7739   1.4650   5.7254   1.5001 0.4853058E-01 2.096818 
1 1 1  -30   16   22 o   12.219   0.6124  152.029   14.918  137.656   20.276  168.993   22.029   11.590   0.8747   12.848   0.8573 -1.257730 1.224801 
1 1 1  -30   16   23 o   5.3659   0.9997   32.488   11.109   39.499   14.881   23.663   16.696   6.0191   1.2757   4.7126   1.5396 1.306530 1.999471 
1 1 1  -30   16   24 f   6.6505   0.8832   46.058   11.391   38.250   14.761   57.551   17.909   5.9086   1.2857   7.3925   1.2113 -1.483813 1.766394 
1 1 1  -30   16   25 o   10.096   0.6749  102.496   13.128   94.823   16.254  116.896   22.266   9.6052   0.8461   10.587   1.0516 -0.9818239 1.349706 
1 1 1  -30   16   26 o   7.7472   0.8926   65.967   13.038   70.527   16.897   59.256   20.499   8.2179   1.0280   7.2766   1.4594 0.9413543 1.785110 
1 1 1  -30   16   27 o   6.2363   0.9846   45.736   12.208   56.453   15.871   30.205   19.104   7.3166   1.0846   5.1561   1.6436 2.160463 1.969201 
1 1 1  -30   16   28 o   4.7761   1.0669   25.389   11.325   21.899   14.900   30.162   17.426   4.4454   1.4545   5.1068   1.5614 -0.6613922 2.133890 
1 1 1  -30   16   29 o   14.389   0.6498  222.087   17.689  235.056   22.176  199.398   29.332   15.100   0.7343   13.677   1.0723 1.422626 1.299598 
1 1 1  -30   16   30 o   3.5115   1.0052   8.5637   10.982   11.305   14.294   4.6141   17.158   3.6083   1.3945   3.4148   1.4480 0.1934578 2.010306 
1 1 1  -30   16   31 o   14.348   0.6410  218.247   17.548  221.509   21.918  212.424   29.285   14.614   0.7499   14.081   1.0399 0.5335608 1.282067 
1 1 1  -30   16   32 o   6.4515   1.1944   54.129   14.389   43.726   31.968   56.771   16.114   5.6945   2.1112   7.2084   1.1177 -1.513846 2.388843 
1 1 1  -30   16   33 o   10.298   1.0261  129.804   16.946  110.309   33.175  136.687   19.712   9.2389   1.8597   11.356   0.8679 -2.117365 2.052284 
1 1 1  -30   16   34 o   7.6060   1.1118   61.819   14.640   98.531   29.916   50.259   16.787   8.7013   1.7791   6.5107   1.3340 2.190643 2.223690 
1 1 1  -30   17    1 o   5.8671   1.2038   37.096   14.117   37.192   16.760   36.861   26.190   5.8532   1.4413   5.8809   1.9286 -0.2771473E-01 2.407670 
1 1 1  -30   17    2 o   7.1703   1.1226   56.330   14.733   58.138   17.498   51.927   27.308   7.5140   1.1643   6.8266   1.9198 0.6873794 2.245272 
1 1 1  -30   17    3 o   5.8094   1.2087   35.230   13.960   33.419   16.502   39.788   26.179   5.5531   1.4648   6.0658   1.9230 -0.5126133 2.417343 
1 1 1  -30   17    4 o   10.853   0.8964  124.032   18.357  129.081   22.803  114.733   30.945   11.238   1.0146   10.469   1.4780 0.7692623 1.792726 
1 1 1  -30   17    5 o   8.0918   1.0957   70.210   16.603   70.744   20.684   69.241   27.836   8.2734   1.2500   7.9102   1.8000 0.3632207 2.191488 
1 1 1  -30   17    6 o   9.1227   0.9640   79.068   16.709   63.651   20.141  113.099   29.924   7.8400   1.2845   10.405   1.4379 -2.565496 1.928098 
1 1 1  -30   17    7 o   4.3206   1.2811   9.1464   16.397   14.468   18.093 -15.3122   38.790   4.1984   1.5820   4.4428   2.0155 -0.2444005 2.562224 
1 1 1  -30   17    8 o   7.3868   1.3169   44.745   18.016   26.709   20.547  104.735   37.473   5.1043   1.7096   9.6694   2.0036 -4.565063 2.633804 
1 1 1  -30   17    9 o   4.9866   1.2478   23.432   17.633   38.413   20.258 -23.3987   35.817   5.9249   1.6490   4.0483   1.8732 1.876626 2.495610 
1 1 1  -30   17   10 o   14.266   0.9123  207.410   26.029  207.410   26.029   0.0000   0.0000   14.266   0.9123  ?   ?       ?      ? 
1 1 1  -30   17   11 o   6.5047   1.5692   46.404   20.180   46.404   20.180   0.0000   0.0000   6.5047   1.5692  ?   ?       ?      ? 
1 1 1  -30   17   12 o   18.573   0.7959  350.164   29.563  350.164   29.563   0.0000   0.0000   18.573   0.7959  ?   ?       ?      ? 
1 1 1  -30   17   13 o   5.7236   1.6180   35.885   19.346   35.885   19.346   0.0000   0.0000   5.7236   1.6180  ?   ?       ?      ? 
1 1 1  -30   17   14 o   5.7820   1.6053   36.717   19.222   36.717   19.222   0.0000   0.0000   5.7820   1.6053  ?   ?       ?      ? 
1 1 1  -30   17   15 o   4.0401   1.5692   12.104   18.170   12.104   18.170   0.0000   0.0000   4.0401   1.5692  ?   ?       ?      ? 
1 1 1  -30   17   16 o   11.467   0.7314  137.437   16.437  150.386   21.906  120.755   24.865   12.133   0.9027   10.801   1.1510 1.331904 1.462820 
1 1 1  -30   17   17 o   11.779   0.6189  141.972   14.548  148.079   20.237  135.439   20.930   12.051   0.8396   11.506   0.9095 0.5449333 1.237763 
1 1 1  -30   17   18 o   6.8783   0.9170   51.238   12.182   36.283   17.115   66.595   17.343   5.7337   1.4818   8.0229   1.0809 -2.289132 1.834092 
1 1 1  -30   17   19 o   11.648   0.6192  138.956   14.418  140.521   20.154  137.314   20.636   11.720   0.8598   11.576   0.8913 0.1442242 1.238432 
1 1 1  -30   17   20 o   8.7180   0.7407   78.653   12.905   74.713   18.087   82.738   18.418   8.4906   1.0651   8.9453   1.0295 -0.4546661 1.481306 
1 1 1  -30   17   21 o   22.269   0.5183  504.804   23.056  505.236   31.809  504.326   33.466   22.290   0.7135   22.249   0.7521 0.4062843E-01 1.036699 
1 1 1  -30   17   22 o   13.742   0.5823  195.803   15.784  220.459   21.653  167.844   23.057   14.709   0.7360   12.774   0.9025 1.934469 1.164575 
1 1 1  -30   17   23 o   3.9256   1.0237   13.795   10.585   11.272   14.248   16.902   15.812   3.6837   1.4001   4.1674   1.4939 -0.4837537 2.047390 
1 1 1  -30   17   24 o   10.914   0.6254  123.353   13.395  125.709   17.456  119.977   20.891   11.076   0.7880   10.753   0.9714 0.3226871 1.250850 
1 1 1  -30   17   25 o   5.9239   0.9693   40.314   11.259   46.413   14.806   31.952   17.336   6.5381   1.1755   5.3097   1.5415 1.228425 1.938589 
1 1 1  -30   17   26 o   12.555   0.6575  164.225   15.949  164.521   20.156  163.729   26.083   12.636   0.7976   12.473   1.0456 0.1621780 1.315037 
1 1 1  -30   17   27 o   5.2117   0.9253   32.356   11.988   52.229   15.306   0.8153   19.283   7.0020   1.0930   3.4215   1.4933 3.580500 1.850524 
1 1 1  -30   17   28 o   11.974   0.6826  151.044   15.706  151.032   19.706  151.066   26.003   12.060   0.8170   11.888   1.0936 0.1715288 1.365120 
1 1 1  -30   17   29 o   11.514   0.6795  140.674   15.130  142.986   19.236  136.924   24.499   11.721   0.8206   11.307   1.0834 0.4144983 1.359061 
1 1 1  -30   17   30 o   4.0970   1.0258   17.417   11.620   27.173   14.718   1.2730   18.933   4.8239   1.4261   3.3701   1.4750 1.453756 2.051692 
1 1 1  -30   17   31 o   3.2125   1.0044  -0.1220   12.710  -0.6703   17.946   0.4297   18.003   3.1876   1.4139   3.2375   1.4270 -0.4986238E-01 2.008813 
1 1 1  -30   17   32 o   6.8989   1.1546   63.990   14.686   46.603   29.799   69.569   16.879   5.8023   2.0539   7.9954   1.0555 -2.193170 2.309204 
1 1 1  -30   17   33 o   4.7013   1.1928   27.037   13.178   24.256   28.207   27.814   14.905   4.6324   1.9014   4.7702   1.4409 -0.1378655 2.385672 
1 1 1  -30   18    1 o   4.7662   1.3799   12.664   18.662   11.212   21.561   17.002   37.264   4.2158   1.6870   5.3166   2.1842 -1.100765 2.759833 
1 1 1  -30   18    2 o   4.6144   1.3314   3.9192   15.417  -2.5895   16.947   35.165   37.131   3.1813   1.3938   6.0475   2.2687 -2.866177 2.662702 
1 1 1  -30   18    3 o   14.535   0.8910  215.990   21.899  213.047   24.979  225.768   45.531   14.466   0.8633   14.603   1.5590 -0.1364002 1.782067 
1 1 1  -30   18    4 o   14.941   0.8873  227.417   23.684  222.225   27.725  241.437   45.555   14.751   0.9398   15.131   1.5054 -0.3796978 1.774626 
1 1 1  -30   18    5 o   3.5217   1.4826   3.0139   17.780   3.0139   17.780   0.0000   0.0000   3.5217   1.4826  ?   ?       ?      ? 
1 1 1  -30   18    6 o   8.9640   1.1881   83.088   21.299   83.088   21.299   0.0000   0.0000   8.9640   1.1881  ?   ?       ?      ? 
1 1 1  -30   18    7 o   3.5138   1.4841   2.6380   17.911   2.6380   17.911   0.0000   0.0000   3.5138   1.4841  ?   ?       ?      ? 
1 1 1  -30   18    8 o   5.1786   1.6715   28.340   19.711   28.340   19.711   0.0000   0.0000   5.1786   1.6715  ?   ?       ?      ? 
1 1 1  -30   18    9 o   6.7759   1.5594   50.406   20.694   50.406   20.694   0.0000   0.0000   6.7759   1.5594  ?   ?       ?      ? 
1 1 1  -30   18   10 o   4.9975   1.6692   25.841   19.587   25.841   19.587   0.0000   0.0000   4.9975   1.6692  ?   ?       ?      ? 
1 1 1  -30   18   11 f   16.734   0.8234  284.829   27.558  284.829   27.558   0.0000   0.0000   16.734   0.8234  ?   ?       ?      ? 
1 1 1  -30   18   12 o   3.7335   1.5659   4.2674   19.718   4.2674   19.718   0.0000   0.0000   3.7335   1.5659  ?   ?       ?      ? 
1 1 1  -30   18   13 o   4.6765   1.2688   18.442   16.677   26.297   19.322  -4.4957   33.019   5.0132   1.6572   4.3398   1.9217 0.6734557 2.537532 
1 1 1  -30   18   14 o   7.3353   1.2925   58.905   17.094   57.325   19.751   63.623   34.127   7.2695   1.4094   7.4010   2.1669 -0.1315598 2.584920 
1 1 1  -30   18   15 f   6.0714   1.0358   41.674   12.704   28.528   18.870   52.573   17.182   5.1481   1.6327   6.9946   1.2752 -1.846492 2.071682 
1 1 1  -30   18   16 o   11.336   0.6583  132.150   14.892  125.051   21.372  138.850   20.762   11.028   0.9690   11.645   0.8915 -0.6171751 1.316685 
1 1 1  -30   18   17 o   12.940   0.5997  171.217   15.520  170.632   21.955  171.802   21.943   12.918   0.8498   12.963   0.8464 -0.4538727E-01 1.199389 
1 1 1  -30   18   18 o   4.5687   0.9900   20.054   11.204   3.8448   15.721   36.787   15.973   3.3585   1.4027   5.7790   1.3974 -2.420440 1.979932 
1 1 1  -30   18   19 o   5.4713   1.0339   33.136   11.649   39.286   16.520   27.055   16.429   5.9657   1.4074   4.9769   1.5148 0.9888263 2.067715 
1 1 1  -30   18   20 o   5.0178   1.0576   27.455   11.450   23.565   15.711   31.861   16.721   4.6816   1.4903   5.3540   1.5010 -0.6723351 2.115236 
1 1 1  -30   18   21 o   13.575   0.5701  189.776   15.377  208.366   21.371  169.822   22.141   14.290   0.7478   12.859   0.8609 1.430946 1.140298 
1 1 1  -30   18   22 o   7.3902   0.8502   58.023   11.930   40.712   16.106   79.068   17.758   6.0613   1.3618   8.7190   1.0184 -2.657767 1.700471 
1 1 1  -30   18   23 o   16.390   0.5277  273.663   17.192  264.868   22.914  284.989   26.003   16.107   0.7113   16.674   0.7798 -0.5662212 1.055460 
1 1 1  -30   18   24 o   3.2589   0.9360   2.9449   9.9414  -5.4794   13.176   14.080   15.148   2.6141   1.1813   3.9038   1.4521 -1.289704 1.871942 
1 1 1  -30   18   25 o   14.305   0.5431  208.728   15.401  196.590   20.249  225.386   23.721   13.836   0.7318   14.775   0.8027 -0.9392185 1.086221 
1 1 1  -30   18   26 o   11.861   0.6953  152.107   15.637  162.593   19.723  134.359   25.658   12.536   0.7866   11.187   1.1468 1.349078 1.390678 
1 1 1  -30   18   27 o   9.9228   0.7527  107.168   14.214  113.609   17.963   96.382   23.245   10.437   0.8606   9.4092   1.2353 1.027383 1.505480 
1 1 1  -30   18   28 o   4.5066   1.0405   21.113   10.918   13.260   14.064   33.022   17.320   3.7279   1.3967   5.2853   1.5426 -1.557407 2.081022 
1 1 1  -30   18   29 o   6.9615   0.9593   57.362   12.447   63.153   15.672   47.469   20.484   7.6819   1.0201   6.2411   1.6251 1.440856 1.918687 
1 1 1  -30   18   30 o   3.1086   0.9321   0.9433   11.050   11.950   14.010 -17.1705   17.973   3.5872   1.3822   2.6300   1.2508 0.9571939 1.864174 
1 1 1  -30   18   31 o   7.4010   0.9904   69.584   14.396  108.401   19.994   27.797   20.745   10.022   0.9975   4.7799   1.7114 5.242198 1.980846 
1 1 1  -30   18   32 o   6.8136   1.0294   56.620   13.897   68.128   19.462   44.645   19.852   7.7262   1.2595   5.9010   1.6287 1.825222 2.058895 
1 1 1  -30   19    1 o   6.4142   1.7542   46.010   23.152   46.010   23.152   0.0000   0.0000   6.4142   1.7542  ?   ?       ?      ? 
1 1 1  -30   19    2 o   5.7210   1.7683   35.833   22.283   35.833   22.283   0.0000   0.0000   5.7210   1.7683  ?   ?       ?      ? 
1 1 1  -30   19    3 o   10.605   1.2628  117.155   26.784  117.155   26.784   0.0000   0.0000   10.605   1.2628  ?   ?       ?      ? 
1 1 1  -30   19    4 o   4.5873   1.9385   7.1667   30.585   7.1667   30.585   0.0000   0.0000   4.5873   1.9385  ?   ?       ?      ? 
1 1 1  -30   19    5 o   11.350   1.5794  137.190   35.852  137.190   35.852   0.0000   0.0000   11.350   1.5794  ?   ?       ?      ? 
1 1 1  -30   19    6 o   10.327   1.6400  114.143   33.874  114.143   33.874   0.0000   0.0000   10.327   1.6400  ?   ?       ?      ? 
1 1 1  -30   19    7 o   3.5250   1.5194   0.2192   19.461   0.2192   19.461   0.0000   0.0000   3.5250   1.5194  ?   ?       ?      ? 
1 1 1  -30   19    8 o   19.769   0.8143  420.222   27.801  438.102   32.511  371.578   53.625   20.763   0.7829   18.776   1.4280 1.987078 1.628567 
1 1 1  -30   19    9 o   6.6850   1.4018   48.732   17.879   48.001   20.232   51.338   38.204   6.5948   1.5586   6.7753   2.3304 -0.1804743 2.803590 
1 1 1  -30   19   10 f   15.153   0.8230  231.340   22.148  223.576   25.771  253.275   43.317   14.800   0.8707   15.506   1.3968 -0.7061234 1.645963 
1 1 1  -30   19   11 o   5.9191   1.3410   39.017   16.904   41.705   19.436   30.671   34.251   6.1333   1.5760   5.7050   2.1702 0.4283123 2.682049 
1 1 1  -30   19   12 o   5.4311   1.3655   29.056   17.139   27.756   20.005   32.643   33.232   5.1119   1.6860   5.7503   2.1485 -0.6383371 2.731036 
1 1 1  -30   19   13 f   4.7710   1.3364   17.186   16.980   16.862   19.531   18.188   34.369   4.3799   1.6450   5.1622   2.1065 -0.7822781 2.672709 
1 1 1  -30   19   14 f   9.3130   0.7461   89.669   13.866   90.635   20.349   88.831   18.944   9.3499   1.0882   9.2760   1.0211 0.7385731E-01 1.492266 
1 1 1  -30   19   15 o   11.057   0.6780  125.806   14.991  126.757   21.373  124.885   21.031   11.096   0.9631   11.017   0.9545 0.7945442E-01 1.355928 
1 1 1  -30   19   16 o   6.0308   1.0641   40.314   12.790   43.791   18.639   37.220   17.583   6.2760   1.5045   5.7857   1.5052 0.4902825 2.128187 
1 1 1  -30   19   17 o   16.225   0.5442  268.444   17.658  265.386   24.964  271.505   24.981   16.130   0.7738   16.319   0.7654 -0.1883507 1.088405 
1 1 1  -30   19   18 o   11.561   0.6185  137.128   14.292  134.979   19.826  139.452   20.622   11.470   0.8642   11.652   0.8849 -0.1813841 1.236926 
1 1 1  -30   19   19 o   10.361   0.6614  110.746   13.703  111.185   19.565  110.323   19.199   10.378   0.9426   10.343   0.9281 0.3536892E-01 1.322834 
1 1 1  -30   19   20 o   8.6868   0.7177   78.473   12.463   80.289   17.483   76.598   17.770   8.7958   0.9939   8.5778   1.0358 0.2180052 1.435482 
1 1 1  -30   19   21 o   15.598   0.5399  249.086   16.827  250.008   23.327  248.085   24.297   15.636   0.7459   15.559   0.7808 0.7666779E-01 1.079835 
1 1 1  -30   19   22 o   6.2404   0.9025   44.105   11.158   63.589   15.654   23.979   15.910   7.8062   1.0027   4.6747   1.5009 3.131523 1.805038 
1 1 1  -30   19   23 o   8.3978   0.7283   72.873   11.845   50.982   15.777  101.154   17.932   6.9298   1.1383   9.8657   0.9088 -2.935828 1.456607 
1 1 1  -30   19   24 o   6.8314   0.8528   50.027   11.071   31.342   14.669   74.754   16.875   5.2407   1.3804   8.4222   1.0018 -3.181470 1.705606 
1 1 1  -30   19   25 o   7.0486   0.8840   61.697   11.379   87.041   15.088   28.267   17.328   9.1541   0.8241   4.9431   1.5642 4.210972 1.768055 
1 1 1  -30   19   26 o   8.4587   0.7388   75.716   12.460   70.373   16.836   82.186   18.527   8.1356   1.0347   8.7817   1.0548 -0.6461134 1.477602 
1 1 1  -30   19   27 o   3.1857   0.9555   3.8599   10.431   6.8270   12.930  -1.6693   17.651   3.2116   1.2989   3.1597   1.4018 0.5193281E-01 1.911050 
1 1 1  -30   19   28 o   4.4063   1.0742   22.292   11.498   24.953   14.496   17.780   18.882   4.6239   1.4258   4.1887   1.6070 0.4351845 2.148345 
1 1 1  -30   19   29 o   6.3283   0.9823   45.794   11.905   39.666   15.255   55.337   19.038   5.8223   1.3381   6.8344   1.4383 -1.012141 1.964505 
1 1 1  -30   19   30 f   5.9508   1.0772   44.514   14.074   65.457   19.584   22.145   20.240   7.4803   1.3591   4.4214   1.6715 3.058869 2.154305 
1 1 1  -30   19   31 o   5.4463   1.0772   37.074   13.750   58.009   19.273   15.370   19.624   6.9182   1.4398   3.9744   1.6027 2.943798 2.154409 
1 1 1  -30   20    1 o   18.793   0.7935  359.987   29.822  359.987   29.822   0.0000   0.0000   18.793   0.7935  ?   ?       ?      ? 
1 1 1  -30   20    2 o   11.087   0.9569  126.336   21.219  126.336   21.219   0.0000   0.0000   11.087   0.9569  ?   ?       ?      ? 
1 1 1  -30   20    3 o   12.126   0.9389  143.464   19.276  134.123   21.765  177.440   41.510   11.426   0.9524   12.825   1.6183 -1.398833 1.877760 
1 1 1  -30   20    4 o   20.690   0.7414  422.248   28.306  392.875   33.547  494.852   52.743   19.608   0.8555   21.772   1.2112 -2.164953 1.482858 
1 1 1  -30   20    5 o   12.100   1.1739  160.443   27.701  169.974   36.242  147.052   42.960   12.655   1.4319   11.544   1.8607 1.111515 2.347893 
1 1 1  -30   20    6 o   14.317   1.0238  215.933   28.913  206.556   37.580  229.536   45.260   13.999   1.3423   14.635   1.5463 -0.6359596 2.047617 
1 1 1  -30   20    7 o   10.534   1.2685  121.712   25.644  116.051   33.040  130.289   40.671   10.383   1.5910   10.684   1.9761 -0.3006296 2.536970 
1 1 1  -30   20    8 o   15.828   0.9481  264.169   29.825  263.493   40.035  265.011   44.708   15.852   1.2628   15.804   1.4144 0.4740429E-01 1.896129 
1 1 1  -30   20    9 o   9.2194   1.3440   96.101   23.629   91.834   30.647  102.357   37.104   9.0423   1.7580   9.3966   2.0334 -0.3543472 2.687927 
1 1 1  -30   20   10 o   8.9771   1.3902   93.052   24.085   93.858   31.901   91.983   36.728   9.1073   1.8151   8.8468   2.1061 0.2604752 2.780341 
1 1 1  -30   20   11 o   8.7547   1.3392   88.541   22.835   96.372   29.677   77.175   35.753   9.4550   1.5694   8.0545   2.1704 1.400513 2.678394 
1 1 1  -30   20   12 o   16.935   0.8905  302.836   29.530  309.316   38.375  293.427   46.242   17.249   1.1124   16.622   1.3910 0.6265945 1.781079 
1 1 1  -30   20   13 o   6.2977   0.9938   44.617   12.494   31.379   18.826   55.036   16.702   5.3313   1.6214   7.2641   1.1496 -1.932776 1.987579 
1 1 1  -30   20   14 o   4.9101   1.0703   24.717   11.860   36.681   18.023   15.581   15.751   5.7324   1.5395   4.0878   1.4874 1.644572 2.140674 
1 1 1  -30   20   15 o   10.358   0.6869  112.358   14.008   95.849   20.567  126.645   19.132   9.6032   1.0708   11.113   0.8608 -1.510106 1.373897 
1 1 1  -30   20   16 o   3.5450   1.0168   5.2975   11.232   13.999   17.764  -0.4981   14.498   4.0816   1.5604   3.0084   1.3040 1.073218 2.033574 
1 1 1  -30   20   17 o   12.397   0.6059  158.580   14.898  135.484   21.038  181.815   21.101   11.463   0.9177   13.330   0.7915 -1.867733 1.211814 
1 1 1  -30   20   18 f   4.7452   1.0577   24.488   11.355   29.211   15.920   19.597   16.200   5.1192   1.4747   4.3712   1.5167 0.7480597 2.115446 
1 1 1  -30   20   19 o   3.0221   0.8769  -3.5706   9.9341   14.252   13.998 -21.6572   14.101   3.8719   1.4032   2.1723   1.0522 1.699602 1.753878 
1 1 1  -30   20   20 o   11.296   0.6054  131.696   13.671  134.764   19.205  128.544   19.466   11.436   0.8396   11.156   0.8724 0.2801094 1.210836 
1 1 1  -30   20   21 o   11.548   0.6042  138.876   13.842  149.616   18.959  126.613   20.258   12.059   0.7861   11.038   0.9177 1.021654 1.208325 
1 1 1  -30   20   22 o   4.2359   1.0010   19.424   10.257   24.524   13.607   12.713   15.608   4.6655   1.3689   3.8062   1.4609 0.8592827 2.002025 
1 1 1  -30   20   23 o   13.973   0.5427  202.467   15.056  209.152   20.337  194.361   22.397   14.259   0.7131   13.686   0.8182 0.5736408 1.085380 
1 1 1  -30   20   24 o   12.994   0.5677  175.957   14.538  180.296   19.158  170.068   22.320   13.228   0.7242   12.761   0.8746 0.4667778 1.135469 
1 1 1  -30   20   25 o   11.698   0.6006  143.160   13.965  146.098   18.868  139.601   20.766   11.862   0.7953   11.535   0.9001 0.3264360 1.201148 
1 1 1  -30   20   26 o   5.9031   0.9072   38.976   10.989   20.665   14.916   60.712   16.251   4.2966   1.4565   7.5096   1.0820 -3.213071 1.814437 
1 1 1  -30   20   27 o   3.0543   0.9319   0.5879   10.483  -5.3078   14.071   7.9419   15.716   2.6612   1.2098   3.4474   1.4176 -0.7862067 1.863701 
1 1 1  -30   20   28 o   3.3828   0.9662   7.1130   10.894   15.810   13.876  -6.8591   17.587   3.8521   1.3970   2.9135   1.3351 0.9386678 1.932378 
1 1 1  -30   20   29 o   3.2442   0.9770   4.7415   11.117   3.5509   15.286   6.0782   16.197   3.1475   1.3515   3.3410   1.4112 -0.1934621 1.953988 
1 1 1  -30   20   30 o   16.680   0.6669  311.870   21.140  354.413   27.455  249.917   33.132   18.364   0.7475   14.997   1.1046 3.367191 1.333789 
1 1 1  -30   21    1 o   6.1757   1.3376   44.183   16.082   46.699   17.697   32.253   38.533   6.5169   1.3995   5.8345   2.2799 0.6823850 2.675207 
1 1 1  -30   21    2 o   9.3932   1.1952   91.121   17.437   86.806   19.346  109.802   40.252   9.1509   1.0570   9.6355   2.1440 -0.4845896 2.390416 
1 1 1  -30   21    3 o   8.0406   1.2696   80.150   17.369   86.601   19.637   56.961   37.233   9.1355   1.0748   6.9457   2.3006 2.189881 2.539272 
1 1 1  -30   21    4 o   12.950   0.9471  168.768   21.724  159.166   25.135  197.118   43.189   12.411   1.0126   13.489   1.6009 -1.078271 1.894246 
1 1 1  -30   21    5 o   11.149   1.0224  127.610   20.623  120.929   24.211  145.272   39.367   10.778   1.1231   11.519   1.7088 -0.7407684 2.044834 
1 1 1  -30   21    6 o   7.4037   1.3298   66.434   18.619   72.007   21.312   48.468   38.267   8.2651   1.2893   6.5423   2.3262 1.722840 2.659593 
1 1 1  -30   21    7 o   15.701   0.8275  245.077   23.334  230.120   27.185  286.937   45.478   14.969   0.9080   16.433   1.3837 -1.463553 1.655054 
1 1 1  -30   21    8 o   18.963   0.7782  368.499   26.301  362.000   30.789  386.047   50.592   18.820   0.8180   19.105   1.3241 -0.2845726 1.556343 
1 1 1  -30   21    9 o   8.8663   1.2285   82.385   18.591   76.986   21.300   99.648   38.088   8.5566   1.2447   9.1759   2.1183 -0.6193304 2.456949 
1 1 1  -30   21   10 o   7.7734   1.4226   71.974   22.186   76.960   28.700   64.570   34.973   8.2079   1.7980   7.3388   2.2050 0.8690696 2.845147 
1 1 1  -30   21   11 o   4.1532   1.1607   8.1035   13.033   26.053   25.340   1.6471   15.198   5.1183   1.8829   3.1880   1.3577 1.930299 2.321354 
1 1 1  -30   21   12 o   6.1356   1.1050   31.209   13.864   77.970   26.119   12.864   16.359   8.3410   1.6241   3.9302   1.4987 4.410749 2.209922 
1 1 1  -30   21   13 o   3.3221   1.0281  -0.6575   12.653 -16.7525   24.072   5.4875   14.874   3.2788   1.5236   3.3655   1.3810 -0.8667374E-01 2.056299 
1 1 1  -30   21   14 o   7.9440   1.0687   75.943   14.885   54.003   26.759   85.774   17.912   6.7886   1.8973   9.0995   0.9842 -2.310838 2.137396 
1 1 1  -30   21   15 o   9.5414   0.8610   96.595   15.286   95.012   26.853   97.354   18.593   9.3856   1.4305   9.6972   0.9587 -0.3115606 1.722050 
1 1 1  -30   21   16 o   13.445   0.6929  183.237   17.674  201.976   30.815  174.051   21.576   13.874   1.1106   13.015   0.8289 0.8585644 1.385761 
1 1 1  -30   21   17 o   7.2967   1.0560   65.370   14.028   42.875   24.738   76.032   17.031   6.0492   1.8621   8.5441   0.9966 -2.494904 2.112063 
1 1 1  -30   21   18 o   3.1255   0.9454  -0.0640   10.671   7.6360   15.882  -6.4010   14.408   3.5416   1.4370   2.7093   1.2288 0.8322418 1.890762 
1 1 1  -30   21   19 o   4.8415   0.9899   23.693   11.184   43.020   16.818   8.3700   14.975   6.1754   1.3947   3.5075   1.4051 2.667875 1.979722 
1 1 1  -30   21   20 o   6.6041   0.9440   50.033   12.211   31.535   17.494   67.609   17.052   5.2204   1.5574   7.9878   1.0674 -2.767381 1.888078 
1 1 1  -30   21   21 o   4.4832   1.0222   21.741   11.165   10.308   16.077   32.394   15.518   3.6673   1.4603   5.2991   1.4308 -1.631761 2.044396 
1 1 1  -30   21   22 o   4.8074   0.9931   25.266   10.295   17.680   13.536   35.679   15.858   4.0589   1.3874   5.5560   1.4213 -1.497112 1.986256 
1 1 1  -30   21   23 f   6.9059   0.8500   53.899   11.084   60.554   14.586   44.805   17.051   7.5745   0.9628   6.2373   1.4011 1.337161 1.700007 
1 1 1  -30   21   24 o   9.7637   0.6220   99.832   12.100   98.022   16.353  102.023   17.988   9.6840   0.8443   9.8433   0.9137 -0.1593037 1.244092 
1 1 1  -30   21   25 o   8.1494   0.7458   71.044   12.094   66.754   16.155   76.514   18.243   7.8882   1.0240   8.4106   1.0845 -0.5223536 1.491540 
1 1 1  -30   21   26 o   9.1955   0.6910   91.826   12.497  101.923   16.947   79.793   18.501   9.8252   0.8624   8.5658   1.0799 1.259491 1.382060 
1 1 1  -30   21   27 o   9.6084   0.6803   98.816   13.017   96.348   17.534  101.847   19.430   9.5013   0.9227   9.7154   1.0000 -0.2141342 1.360652 
1 1 1  -30   21   28 o   12.317   0.6749  163.892   15.911  164.516   19.915  162.791   26.457   12.486   0.7975   12.148   1.0889 0.3377399 1.349741 
1 1 1  -30   21   29 o   4.9496   1.1369   31.033   13.388   40.516   18.713   21.089   19.162   5.6263   1.5916   4.2729   1.6237 1.353329 2.273733 
1 1 1  -30   22    1 o   8.1695   1.2221   62.939   16.910   50.588   19.101  107.718   36.370   6.7415   1.4590   9.5974   1.9610 -2.855951 2.444225 
1 1 1  -30   22    2 o   5.1567   1.3344   17.365   14.954   9.6077   16.585   51.076   34.575   3.7369   1.4847   6.5765   2.2176 -2.839606 2.668741 
1 1 1  -30   22    3 o   10.036   1.1203  110.104   17.949  109.387   20.356  112.612   38.050   10.278   0.9903   9.7945   2.0098 0.4829731 2.240554 
1 1 1  -30   22    4 o   9.8031   1.2096  107.248   19.779  107.044   22.820  107.865   39.650   10.116   1.1279   9.4899   2.1401 0.6264362 2.419156 
1 1 1  -30   22    5 o   8.1169   1.2742   79.012   18.555   84.299   21.683   64.549   35.863   8.9474   1.2117   7.2863   2.2419 1.661092 2.548421 
1 1 1  -30   22    6 o   9.1755   1.2126   91.466   19.075   88.250   22.083  100.916   37.859   9.1563   1.2059   9.1947   2.1042 -0.3839779E-01 2.425277 
1 1 1  -30   22    7 o   7.7053   1.2900   76.131   18.569   85.973   21.416   46.327   37.268   9.0443   1.1840   6.3664   2.2922 2.677959 2.579939 
1 1 1  -30   22    8 o   4.2376   1.2229   11.517   16.245   19.240   18.821 -11.0501   32.173   4.4580   1.6254   4.0173   1.8275 0.4406991 2.445725 
1 1 1  -30   22    9 f   18.124   0.7575  339.644   24.587  336.078   28.923  348.937   46.688   18.119   0.7981   18.129   1.2877 -0.1010132E-01 1.514951 
1 1 1  -30   22   10 o   8.9367   0.7755   82.923   13.791   89.196   20.803   78.005   18.420   9.2250   1.1275   8.6484   1.0650 0.5766325 1.550951 
1 1 1  -30   22   11 f   14.775   0.5805  223.875   17.121  243.112   24.532  205.609   23.905   15.404   0.7963   14.145   0.8450 1.259256 1.161078 
1 1 1  -30   22   12 o   8.1489   0.7859   69.509   12.782   71.936   18.795   67.421   17.436   8.2724   1.1360   8.0254   1.0863 0.2470665 1.571785 
1 1 1  -30   22   13 o   13.061   0.6179  175.432   16.119  186.888   23.496  165.245   22.155   13.463   0.8726   12.658   0.8751 0.8046141 1.235833 
1 1 1  -30   22   14 o   10.197   0.6987  109.443   14.052   98.821   21.000  118.056   18.909   9.7041   1.0820   10.690   0.8844 -0.9862976 1.397464 
1 1 1  -30   22   15 o   9.5955   0.7098   95.413   13.446  118.225   19.901   76.251   18.239   10.671   0.9325   8.5201   1.0704 2.150799 1.419574 
1 1 1  -30   22   16 o   6.2456   1.1409   39.388   13.747   66.121   25.059   27.878   16.443   7.5207   1.7053   4.9704   1.5161 2.550202 2.281763 
1 1 1  -30   22   17 o   4.8284   0.9848   27.766   12.486  -7.2035   22.276   43.788   15.078   3.3688   1.5279   6.2880   1.2430 -2.919239 1.969657 
1 1 1  -30   22   18 o   3.1982   1.0037  -3.0654   12.171   3.7296   20.772  -6.6180   15.020   3.6546   1.5725   2.7418   1.2478 0.9127827 2.007425 
1 1 1  -30   22   19 o   16.128   0.6313  265.188   19.755  299.484   32.863  245.784   24.719   16.858   0.9747   15.399   0.8026 1.458752 1.262657 
1 1 1  -30   22   20 o   5.5805   1.1445   37.426   13.246   33.686   22.940   39.297   16.225   5.3207   1.8063   5.8403   1.4059 -0.5196300 2.288939 
1 1 1  -30   22   21 o   6.9004   1.0408   62.680   13.865   31.260   23.708   79.012   17.093   5.1613   1.8314   8.6395   0.9892 -3.478111 2.081506 
1 1 1  -30   22   22 o   2.6821   0.8718  -9.5366   11.057 -22.0245   17.453  -1.1625   14.292   2.4777   1.1927   2.8866   1.2719 -0.4088809 1.743674 
1 1 1  -30   22   23 o   8.4113   0.8006   76.125   13.281   81.800   20.829   72.238   17.240   8.6264   1.2073   8.1963   1.0517 0.4301395 1.601122 
1 1 1  -30   22   24 o   11.260   0.5968  133.147   13.399  129.773   18.175  137.164   19.832   11.121   0.8171   11.398   0.8700 -0.2766485 1.193556 
1 1 1  -30   22   25 o   5.3857   0.9935   35.065   11.311   22.496   16.252   46.870   15.751   4.3987   1.5196   6.3728   1.2803 -1.974114 1.987024 
1 1 1  -30   22   26 f   4.9810   1.0537   30.145   11.374   25.624   15.678   35.168   16.528   4.6077   1.4911   5.3543   1.4893 -0.7466011 2.107395 
1 1 1  -30   22   27 o   11.783   0.6457  149.411   15.177  162.189   21.569  136.880   21.358   12.315   0.8757   11.250   0.9493 1.065333 1.291499 
1 1 1  -30   23    1 o   3.8905   1.2105  -3.9712   14.374  -9.3136   15.941   19.260   33.242   2.7591   1.2669   5.0219   2.0631 -2.262799 2.420991 
1 1 1  -30   23    2 o   6.2242   1.3595   38.289   15.382   33.050   17.009   61.813   36.041   5.4059   1.5133   7.0425   2.2589 -1.636661 2.718920 
1 1 1  -30   23    3 o   5.7487   1.3296   33.360   14.924   29.683   16.662   48.277   33.560   5.1412   1.5166   6.3562   2.1843 -1.215005 2.659233 
1 1 1  -30   23    4 o   4.9683   1.3290   23.095   16.518   21.481   19.239   27.620   32.214   4.5922   1.6477   5.3444   2.0857 -0.7522516 2.657962 
1 1 1  -30   23    5 o   4.3773   1.2809   12.663   16.759   15.432   19.231   3.9214   34.165   4.2173   1.6209   4.5372   1.9837 -0.3199425 2.561735 
1 1 1  -30   23    6 o   4.7391   1.2707   21.743   16.841   29.868   19.372  -3.3994   34.077   5.1675   1.6559   4.3107   1.9278 0.8568006 2.541324 
1 1 1  -30   23    7 o   8.5859   1.2569   87.160   18.778   90.185   21.888   78.729   36.546   9.2305   1.1856   7.9414   2.2165 1.289073 2.513702 
1 1 1  -30   23    8 o   10.221   1.1840  126.415   19.631  135.940   22.895   99.973   38.147   11.421   1.0023   9.0221   2.1454 2.398699 2.368043 
1 1 1  -30   23    9 o   5.5641   1.0559   35.938   12.211   26.900   18.816   42.513   16.049   4.9412   1.6354   6.1871   1.3361 -1.245934 2.111795 
1 1 1  -30   23   10 o   11.649   0.6540  139.771   15.183  153.475   22.650  128.589   20.460   12.161   0.9312   11.137   0.9186 1.024115 1.308037 
1 1 1  -30   23   11 o   5.8243   1.0427   39.231   12.391   29.190   18.262   47.798   16.868   5.0877   1.6054   6.5609   1.3310 -1.473215 2.085402 
1 1 1  -30   23   12 o   4.1786   1.0589   17.624   11.195   15.963   17.253   18.831   14.712   4.1272   1.5469   4.2301   1.4465 -0.1029382 2.117817 
1 1 1  -30   23   13 o   3.4704   0.9812   2.3355   11.002   19.861   17.354  -9.4428   14.227   4.3799   1.5656   2.5609   1.1834 1.818988 1.962498 
1 1 1  -30   23   14 f   5.7094   1.0377   38.358   12.262   26.713   18.190   48.058   16.602   4.8644   1.6079   6.5544   1.3122 -1.690014 2.075397 
1 1 1  -30   23   15 o   10.604   0.6586  117.845   13.932  116.378   20.358  119.137   19.108   10.523   0.9673   10.685   0.8942 -0.1617489 1.317267 
1 1 1  -30   23   16 o   2.2585   0.7708 -20.2742   10.320 -17.9481   15.600 -22.0845   13.762   2.4141   1.1529   2.1029   1.0234 0.3111947 1.541573 
1 1 1  -30   23   17 o   4.5487   0.9911   23.135   10.999   7.9811   16.614   34.959   14.676   3.5630   1.4605   5.5345   1.3401 -1.971443 1.982170 
1 1 1  -30   23   18 o   9.4552   0.6940   93.801   13.052  108.556   19.276   81.309   17.736   10.153   0.9492   8.7569   1.0127 1.396552 1.387998 
1 1 1  -30   23   19 o   3.1458   0.9190  -0.4532   10.224   15.308   15.388 -12.9069   13.679   3.9352   1.4636   2.3564   1.1119 1.578723 1.838084 
1 1 1  -30   23   20 o   6.6361   0.8843   50.387   11.552   85.490   16.980   20.133   15.763   8.9932   0.9440   4.2791   1.4955 4.714003 1.768532 
1 1 1  -30   23   21 o   4.0468   1.0743   16.869   11.649   11.856   20.124   19.395   14.286   3.9227   1.6076   4.1709   1.4254 -0.2481778 2.148513 
1 1 1  -30   23   22 o   3.5891   1.0290   9.9930   11.403   8.2271   18.028   11.170   14.721   3.6016   1.5030   3.5765   1.4058 0.2505565E-01 2.057953 
1 1 1  -30   23   23 o   3.8457   1.0448   14.139   11.243   18.348   17.116   10.945   14.910   4.1300   1.5421   3.5615   1.4100 0.5685120 2.089582 
1 1 1  -30   23   24 o   3.4669   1.0222   7.9375   11.625   5.9116   18.709   9.2116   14.837   3.4995   1.4987   3.4343   1.3905 0.6519270E-01 2.044412 
1 1 1  -30   23   25 o   8.1115   0.8913   71.357   13.769   88.148   24.206   63.326   16.741   8.6671   1.3965   7.5560   1.1078 1.111028 1.782507 
1 1 1  -30   24    1 o   18.419   0.7638  348.306   24.973  334.887   29.052  386.284   48.873   17.996   0.8072   18.842   1.2969 -0.8465042 1.527587 
1 1 1  -30   24    2 o   6.3117   1.2915   48.193   15.223   49.294   16.852   43.313   35.481   6.6402   1.3155   5.9833   2.2230 0.6568637 2.583095 
1 1 1  -30   24    3 o   7.3251   1.2601   48.313   15.888   34.324   17.776  103.897   35.433   5.4445   1.5551   9.2057   1.9831 -3.761217 2.520108 
1 1 1  -30   24    4 o   8.5434   1.2695   94.136   18.917  103.402   22.048   68.281   36.828   9.8647   1.1175   7.2222   2.2799 2.642537 2.539057 
1 1 1  -30   24    5 o   6.0482   1.3583   44.716   17.733   47.072   20.718   38.258   34.294   6.3383   1.6263   5.7581   2.1760 0.5802307 2.716625 
1 1 1  -30   24    6 o   9.4878   1.2128  110.970   19.002  118.365   22.123   90.168   37.104   10.593   1.0443   8.3826   2.1893 2.210289 2.425589 
1 1 1  -30   24    7 o   7.7398   0.9239   67.750   13.400   56.997   20.953   75.192   17.431   7.0340   1.5327   8.4456   1.0319 -1.411656 1.847731 
1 1 1  -30   24    8 o   5.2136   1.0801   32.116   12.279   23.061   19.425   38.141   15.846   4.6364   1.6564   5.7909   1.3865 -1.154534 2.160150 
1 1 1  -30   24    9 o   12.136   0.6292  152.710   15.233  164.526   22.556  142.800   20.655   12.561   0.8978   11.711   0.8819 0.8502846 1.258488 
1 1 1  -30   24   10 o   5.5754   1.0740   35.122   12.496   47.671   18.905   25.386   16.653   6.4151   1.5003   4.7357   1.5371 1.679474 2.147922 
1 1 1  -30   24   11 o   5.0395   1.0919   29.452   12.013   28.266   18.234   30.361   15.969   4.9536   1.6085   5.1254   1.4770 -0.1718197 2.183784 
1 1 1  -30   24   12 o   2.6782   0.8729  -9.7335   10.561  -3.4528   16.851 -13.7962   13.552   3.0371   1.3571   2.3192   1.0981 0.7178802 1.745718 
1 1 1  -30   24   13 o   6.8189   0.9519   55.552   12.487   32.945   18.691   73.775   16.782   5.2864   1.6172   8.3514   1.0047 -3.064998 1.903889 
1 1 1  -30   24   14 o   4.8394   0.9996   27.239   11.223   12.336   17.001   38.750   14.941   3.8350   1.5097   5.8438   1.3107 -2.008760 1.999264 
1 1 1  -30   24   15 o   15.842   0.5571  260.525   17.622  250.102   25.264  270.402   24.592   15.513   0.8143   16.170   0.7604 -0.6563501 1.114145 
1 1 1  -30   24   16 o   10.745   0.6514  121.671   13.958  117.224   20.278  125.676   19.243   10.534   0.9625   10.957   0.8782 -0.4221973 1.302875 
1 1 1  -30   24   17 o   5.6221   0.9988   35.800   11.371   48.849   17.284   25.842   15.099   6.5205   1.3689   4.7237   1.4549 1.796839 1.997700 
1 1 1  -30   24   18 o   9.1677   0.7004   91.131   12.554   73.515   18.287  106.836   17.266   8.2425   1.1093   10.093   0.8553 -1.850313 1.400757 
1 1 1  -30   24   19 o   10.656   0.6468  120.252   13.781  124.092   19.735  116.596   19.254   10.824   0.9116   10.488   0.9179 0.3360605 1.293655 
1 1 1  -30   24   20 f   6.4652   0.8620   49.336   11.880   93.014   17.223   9.6883   16.409   9.3517   0.9208   3.5786   1.4574 5.773040 1.723933 
1 1 1  -30   24   21 o   5.1544   1.0035   31.723   10.659   30.355   14.616   33.276   15.578   5.0463   1.3994   5.2626   1.4388 -0.2162929 2.007056 
1 1 1  -30   24   22 o   4.9861   1.0007   30.078   10.459   31.848   14.128   27.931   15.557   5.1734   1.3509   4.7987   1.4766 0.3746881 2.001310 
1 1 1  -30   24   23 o   5.8984   0.9424   42.196   10.909   49.185   14.824   33.940   16.112   6.5573   1.1734   5.2396   1.4750 1.317657 1.884841 
1 1 1  -30   24   24 o   10.563   0.6333  119.885   13.367  123.421   18.755  116.235   19.056   10.739   0.8733   10.386   0.9174 0.3525543 1.266544 
1 1 1  -30   25    1 f   11.550   1.0629  157.551   19.165  163.347   21.911  138.676   39.538   12.503   0.8762   10.597   1.9369 1.906296 2.125835 
1 1 1  -30   25    2 f   11.879   0.9539  155.276   18.495  154.971   20.945  156.354   39.409   12.190   0.8591   11.567   1.7035 0.6229792 1.907840 
1 1 1  -30   25    3 o   7.1428   1.2940   58.251   16.241   54.215   18.386   72.581   34.644   6.9007   1.3804   7.3849   2.1891 -0.4842005 2.587995 
1 1 1  -30   25    4 o   4.1563   1.2006   12.852   16.186   21.766   18.733 -13.4067   32.152   4.4984   1.6244   3.8142   1.7683 0.6842191 2.401177 
1 1 1  -30   25    5 o   7.9893   1.2312   66.517   17.522   52.338   20.376  106.771   34.332   6.6743   1.5553   9.3043   1.9090 -2.629970 2.462318 
1 1 1  -30   25    6 f   3.8005   1.1132   7.9368   14.291   15.899   18.874  -2.7611   21.877   4.1397   1.6017   3.4614   1.5465 0.6782610 2.226488 
1 1 1  -30   25    7 o   4.9964   1.1470   28.956   13.323   22.763   19.145   34.771   18.551   4.5726   1.6433   5.4203   1.6007 -0.8476467 2.294025 
1 1 1  -30   25    8 o   9.2354   0.7645   90.440   13.848  115.993   20.491   68.958   18.788   10.482   0.9774   7.9886   1.1759 2.493714 1.529081 
1 1 1  -30   25    9 o   6.7663   0.9473   51.750   12.271   52.918   18.677   50.863   16.278   6.7869   1.4215   6.7458   1.2526 0.4103327E-01 1.894658 
1 1 1  -30   25   10 o   4.2384   1.0233   15.876   11.450   33.412   17.283   2.1570   15.286   5.3290   1.5369   3.1479   1.3516 2.181087 2.046632 
1 1 1  -30   25   11 o   9.7368   0.7281  101.879   13.989   91.734   20.800  110.258   18.903   9.2321   1.1265   10.241   0.9229 -1.009353 1.456246 
1 1 1  -30   25   12 o   9.5041   0.7148   95.811   13.561   98.735   19.909   93.279   18.524   9.6261   1.0341   9.3820   0.9872 0.2441177 1.429652 
1 1 1  -30   25   13 o   5.5360   1.0240   35.115   11.681   47.285   17.471   25.275   15.709   6.3935   1.4047   4.6786   1.4903 1.714826 2.047973 
1 1 1  -30   25   14 o   6.3130   0.9542   45.049   12.154   67.105   17.976   26.476   16.496   7.8641   1.1429   4.7618   1.5283 3.102271 1.908369 
1 1 1  -30   25   15 o   9.4117   0.6990   94.108   12.998  114.528   19.012   76.186   17.811   10.410   0.9132   8.4133   1.0585 1.996896 1.397976 
1 1 1  -30   25   16 o   6.1249   0.9720   43.649   11.549   45.581   17.434   42.138   15.417   6.2118   1.4326   6.0381   1.3140 0.1736612 1.943915 
1 1 1  -30   25   17 o   10.076   0.6510  107.771   13.107  113.923   18.954  102.133   18.146   10.355   0.9152   9.7975   0.9260 0.5572653 1.302002 
1 1 1  -30   25   18 f   7.7584   0.7918   65.632   12.201   76.747   17.884   55.954   16.688   8.4029   1.0642   7.1140   1.1729 1.288901 1.583694 
1 1 1  -30   25   19 o   7.1349   0.8652   58.255   11.711   77.002   16.810   40.574   16.325   8.4478   0.9949   5.8219   1.4157 2.625868 1.730373 
1 1 1  -30   25   20 o   7.1334   0.8502   57.598   11.880   60.312   17.037   55.029   16.576   7.3587   1.1576   6.9082   1.2455 0.4504957 1.700396 
1 1 1  -30   25   21 o   7.6789   0.7546   65.203   11.544   69.306   16.066   60.823   16.597   7.9678   1.0082   7.3900   1.1230 0.5778241 1.509145 
1 1 1  -30   26    1 o   6.4787   1.1311   25.195   14.574   3.6696   16.226  115.043   33.150   3.2759   1.3991   9.6814   1.7776 -6.405424 2.262160 
1 1 1  -30   26    2 f   3.6072   1.0274   7.1545   13.172   19.997   14.532 -51.9796   31.184   4.2357   1.4377   2.9786   1.4680 1.257019 2.054727 
1 1 1  -30   26    3 f   4.6910   1.2341   24.945   15.092   29.485   17.109   9.0210   32.042   4.9913   1.5506   4.3908   1.9204 0.6004639 2.468243 
1 1 1  -30   26    4 o   5.4542   1.3562   33.274   16.837   27.380   19.783   48.761   32.068   4.8446   1.6764   6.0638   2.1323 -1.219215 2.712348 
1 1 1  -30   26    5 o   5.7041   1.2791   42.249   16.378   47.212   19.043   28.143   32.103   6.3043   1.5266   5.1038   2.0528 1.200493 2.558175 
1 1 1  -30   26    6 o   4.1665   1.2328   4.1517   15.729  -6.2653   18.327   33.278   30.646   3.0318   1.3792   5.3013   2.0438 -2.269520 2.465662 
1 1 1  -30   26    7 o   9.4158   1.1752  112.354   18.408  121.197   21.656   89.330   34.944   10.655   1.0163   8.1767   2.1193 2.478185 2.350408 
1 1 1  -30   26    8 o   4.4684   1.2904   14.768   16.173   9.3501   18.692   30.903   32.259   3.7301   1.5413   5.2067   2.0700 -1.476637 2.580784 
1 1 1  -30   26    9 o   5.1102   1.1022   27.543   13.437   10.381   17.653   51.184   20.719   3.7192   1.5128   6.5012   1.6035 -2.781938 2.204487 
1 1 1  -30   26   10 o   10.428   0.7427  116.381   15.366   97.929   20.994  137.669   22.550   9.5035   1.1046   11.353   0.9931 -1.849325 1.485387 
1 1 1  -30   26   11 o   5.9453   1.0679   42.919   13.049   54.065   18.236   31.225   18.680   6.8175   1.3847   5.0731   1.6261 1.744402 2.135812 
1 1 1  -30   26   12 o   5.5704   1.0961   37.781   12.762   32.386   18.075   43.143   18.020   5.1547   1.5926   5.9860   1.5064 -0.8312516 2.192126 
1 1 1  -30   26   13 o   4.8024   1.0346   28.156   11.303   18.285   17.760   34.877   14.654   4.1561   1.5671   5.4487   1.3513 -1.292610 2.069263 
1 1 1  -30   26   14 o   5.0908   1.0568   31.559   11.552   27.486   17.225   34.888   15.573   4.7768   1.5640   5.4047   1.4216 -0.6278510 2.113523 
1 1 1  -30   26   15 o   5.8565   0.9822   40.607   11.318   42.381   16.484   39.025   15.567   5.9706   1.4040   5.7424   1.3739 0.2282000 1.964390 
1 1 1  -30   26   16 o   3.7823   1.0075   12.527   10.838   23.598   16.197   3.5495   14.585   4.4635   1.5177   3.1012   1.3255 1.362373 2.015096 
1 1 1  -30   26   17 o   6.0931   0.9616   44.531   11.424   39.451   16.775   48.926   15.601   5.6798   1.4666   6.5063   1.2443 -0.8264799 1.923283 
1 1 1  -30   26   18 o   5.8153   0.9741   40.420   11.382   54.368   16.751   28.457   15.514   6.8244   1.2742   4.8062   1.4738 2.018231 1.948259 
1 1 1  -30   26   19 o   8.8736   0.7079   86.051   12.550   84.042   17.995   87.954   17.511   8.7522   1.0280   8.9949   0.9734 -0.2427216 1.415733 
1 1 1  -30   27    1 o   9.2396   0.8115   91.671   14.800   76.323   19.292  113.624   23.073   8.3141   1.1602   10.165   1.1349 -1.850926 1.622973 
1 1 1  -30   27    2 o   5.9117   1.0495   45.589   13.249   56.620   16.411   24.950   22.449   7.1727   1.1440   4.6507   1.7598 2.522004 2.099002 
1 1 1  -30   27    3 o   3.9190   1.0754   11.348   13.893   27.211   17.925 -12.5154   21.985   4.7533   1.5968   3.0848   1.4409 1.668487 2.150796 
1 1 1  -30   27    4 o   3.0209   0.9770  -6.7241   13.069  -9.6487   17.262  -2.7965   20.004   2.7906   1.2945   3.2512   1.4636 -0.4605744 1.953954 
1 1 1  -30   27    5 o   6.9275   1.0762   58.376   14.444   62.038   19.350   53.769   21.705   7.2896   1.3777   6.5654   1.6538 0.7242188 2.152474 
1 1 1  -30   27    6 o   4.7013   1.1222   23.090   13.946   5.1824   19.094   43.568   20.419   3.5114   1.5092   5.8912   1.6612 -2.379775 2.244414 
1 1 1  -30   27    7 o   5.9527   1.2791   47.199   16.187   50.039   18.920   39.441   31.265   6.4426   1.4969   5.4627   2.0745 0.9798474 2.558176 
1 1 1  -30   27    8 o   3.7932   1.1580   8.2466   14.736   11.644   16.751  -3.3822   30.990   3.7013   1.4849   3.8852   1.7775 -0.1839626 2.316088 
1 1 1  -30   27    9 o   12.789   0.9231  188.197   20.425  192.579   23.932  176.447   39.193   13.470   0.8883   12.107   1.6185 1.362744 1.846292 
1 1 1  -30   27   10 o   10.494   0.9613  117.974   17.940  108.522   20.781  145.629   35.547   10.001   1.0390   10.988   1.6176 -0.9870167 1.922519 
1 1 1  -30   27   11 o   5.5102   1.2904   35.714   14.951   30.381   17.310   51.381   29.668   4.9706   1.5622   6.0498   2.0541 -1.079236 2.580705 
1 1 1  -30   27   12 o   3.7401   1.1149   9.3013   14.435   16.661   16.808 -11.3857   28.180   3.9853   1.5192   3.4949   1.6321 0.4903519 2.229756 
1 1 1  -30   27   13 o   5.4929   1.2374   41.454   15.433   46.032   17.780   27.470   31.076   6.1427   1.4674   4.8432   1.9928 1.299475 2.474732 
1 1 1  -30   27   14 o   4.1324   1.1469   18.328   14.323   25.355   16.323  -5.1905   29.862   4.5548   1.5238   3.7099   1.7144 0.8448985 2.293703 
1 1 1  -30   27   15 o   9.8376   0.7355  106.438   14.415  107.958   19.664  104.672   21.193   9.9573   0.9874   9.7179   1.0904 0.2393436 1.471045 
1 1 1  -30   27   16 o   3.7495   1.0504   10.595   12.008   1.0681   15.626   24.335   18.767   3.0291   1.3325   4.4699   1.6240 -1.440795 2.100747 
1 1 1  -30   28    1 o   5.7760   0.9835   45.823   13.426   66.038   16.794   10.014   22.351   7.7218   1.0874   3.8302   1.6392 3.891573 1.967070 
1 1 1  -30   28    2 o   6.9007   1.0415   55.963   13.567   48.676   16.991   68.780   22.535   6.3705   1.3740   7.4309   1.5657 -1.060379 2.083068 
1 1 1  -30   28    3 o   5.0295   1.1465   29.518   14.309   12.232   19.261   50.813   21.377   3.7977   1.5665   6.2613   1.6746 -2.463527 2.293015 
1 1 1  -30   28    4 o   8.6416   0.8930   84.685   15.373   76.165   20.775   94.997   22.855   8.1555   1.2737   9.1276   1.2520 -0.9721479 1.785973 
1 1 1  -30   28    5 o   2.9626   0.9605  -6.0697   12.927  -2.9022   17.484  -9.8890   19.199   3.0156   1.3620   2.9095   1.3549 0.1061089 1.921092 
1 1 1  -30   28    6 o   5.5401   1.1459   38.330   13.967   25.782   18.839   53.643   20.812   4.5794   1.6318   6.5007   1.6093 -1.921268 2.291863 
1 1 1  -30   28    7 o   3.3941   1.0281   4.4791   12.540  -1.9017   16.841   12.419   18.787   3.0027   1.3481   3.7856   1.5525 -0.7828379 2.056178 
1 1 1  -30   28    8 o   4.0490   1.0530   10.074   13.118 -10.9342   17.427   37.546   19.928   2.7285   1.2772   5.3695   1.6744 -2.640996 2.105916 
1 1 1  -30   28    9 o   6.9230   1.0453   58.239   13.961   53.671   18.607   64.123   21.118   6.6367   1.4430   7.2094   1.5128 -0.5726957 2.090654 
1 1 1  -30   28   10 o   6.9948   0.9507   57.972   12.930   72.092   18.539   44.599   18.042   8.0123   1.1569   5.9773   1.5090 2.035038 1.901470 
1 1 1  -29    0    1 o   39.055   0.8630  1544.34   67.142  1479.69   96.362  1605.34   93.603   38.242   1.2630   39.868   1.1762 -0.000000 0.000000 
1 1 1  -29    0    2 o   20.607   0.7711  432.931   31.410  400.278   45.532  462.581   43.387   19.837   1.1566   21.377   1.0201 -0.000000 0.000000 
1 1 1  -29    0    3 o   33.238   0.8023  1116.21   53.159  1114.20   76.557  1118.08   73.871   33.203   1.1561   33.273   1.1129 -0.000000 0.000000 
1 1 1  -29    0    4 o   16.856   0.7848  291.009   26.031  273.471   38.179  306.244   35.584   16.352   1.1816   17.360   1.0333 -0.000000 0.000000 
1 1 1  -29    0    5 o   10.765   0.9361  122.151   19.295  119.349   27.818  124.750   26.787   10.620   1.3728   10.909   1.2730 -0.000000 0.000000 
1 1 1  -29    0    6 f   14.652   0.8089  220.532   23.252  214.522   34.329  225.627   31.607   14.443   1.2078   14.861   1.0764 -0.000000 0.000000 
1 1 1  -29    0    7 o   5.1382   1.4396   37.600   15.713   23.067   22.951   50.420   21.556   3.9595   2.1184   6.3170   1.9498 -0.000000 0.000000 
1 1 1  -29    0    8 o   1.9867   0.9812 -18.8953   13.927 -16.0898   21.461 -20.9363   18.305   2.1573   1.4881   1.8161   1.2792 -0.000000 0.000000 
1 1 1  -29    0    9 o   8.0190   1.2555   72.883   17.420   93.352   26.399   57.096   23.184   9.2429   1.5620   6.7952   1.9661 -0.000000 0.000000 
1 1 1  -29    0   10 o   3.7578   1.2242   13.369   14.717 -21.2573   22.459   39.426   19.482   2.1023   1.4669   5.4134   1.9603 -0.000000 0.000000 
1 1 1  -29    0   11 o   23.104   0.7500  541.606   34.199  530.947   51.500  550.013   45.739   22.880   1.1318   23.329   0.9843 -0.000000 0.000000 
1 1 1  -29    0   12 f   8.4427   1.3343   93.226   18.101   52.947   28.630  120.047   23.362   6.1329   2.4251   10.753   1.1137 -0.000000 0.000000 
1 1 1  -29    0   13 o   9.9663   1.0566  106.942   18.828  106.373   30.718  107.285   23.829   9.8303   1.7200   10.102   1.2277 -0.000000 0.000000 
1 1 1  -29    0   14 o   2.4931   1.1747  -5.9612   14.554  -0.8120   25.580  -8.4257   17.697   2.8788   1.8674   2.1075   1.4256 -0.000000 0.000000 
1 1 1  -29    0   15 o   31.131   0.7602  975.100   47.102  1037.65   69.466  921.869   64.085   32.051   1.0865   30.210   1.0636 -0.000000 0.000000 
1 1 1  -29    0   16 o   3.3624   1.3108   13.381   15.078 -12.2676   26.498   25.663   18.337   2.5787   1.7444   4.1460   1.9570 -0.000000 0.000000 
1 1 1  -29    0   17 f   26.794   0.7293  722.061   38.755  758.208   58.337  693.506   51.850   27.383   1.0689   26.204   0.9926 -0.000000 0.000000 
1 1 1  -29    0   18 o   20.942   0.9471  443.556   39.482   0.0000   0.0000  443.556   39.482   20.942   0.9471   20.942   0.9471 -0.000000 0.000000 
1 1 1  -29    0   19 o   1.5808   1.1194 -18.5609   14.637   0.0000   0.0000 -18.5609   14.637   1.5808   1.1194   1.5808   1.1194 -0.000000 0.000000 
1 1 1  -29    0   20 o   5.5249   1.9158   40.416   19.102   0.0000   0.0000   40.416   19.102   5.5249   1.9158   5.5249   1.9158 -0.000000 0.000000 
1 1 1  -29    0   21 o   5.3070   1.9326   38.076   18.880   0.0000   0.0000   38.076   18.880   5.3070   1.9326   5.3070   1.9326 -0.000000 0.000000 
1 1 1  -29    0   22 o   30.197   0.9997  921.046   60.229   0.0000   0.0000  921.046   60.229   30.197   0.9997   30.197   0.9997 -0.000000 0.000000 
1 1 1  -29    0   23 o   10.025   1.1661  105.465   22.556   0.0000   0.0000  105.465   22.556   10.025   1.1661   10.025   1.1661 -0.000000 0.000000 
1 1 1  -29    0   24 o   2.4062   1.5432   1.0058   16.829   0.0000   0.0000   1.0058   16.829   2.4062   1.5432   2.4062   1.5432 -0.000000 0.000000 
1 1 1  -29    0   25 o   4.6140   2.1171   31.903   21.366   31.903   21.366   0.0000   0.0000   4.6140   2.1171   4.6140   2.1171 -0.000000 0.000000 
1 1 1  -29    0   26 o   4.5689   2.0510   31.052   20.016   31.052   20.016   0.0000   0.0000   4.5689   2.0510   4.5689   2.0510 -0.000000 0.000000 
1 1 1  -29    0   27 o   26.000   1.0291  685.641   53.321  685.641   53.321   0.0000   0.0000   26.000   1.0291   26.000   1.0291 -0.000000 0.000000 
1 1 1  -29    0   28 o   1.9535   1.3587 -16.4165   18.854 -16.4165   18.854   0.0000   0.0000   1.9535   1.3587   1.9535   1.3587 -0.000000 0.000000 
1 1 1  -29    0   29 o   2.6663   1.6897   3.3941   19.463   3.3941   19.463   0.0000   0.0000   2.6663   1.6897   2.6663   1.6897 -0.000000 0.000000 
1 1 1  -29    0   30 o   3.1144   1.2876   11.986   13.416   16.250   19.818   8.3796   18.228   3.3839   1.9111   2.8449   1.7260 -0.000000 0.000000 
1 1 1  -29    0   31 o   4.1539   1.3332   25.015   13.920   9.4265   20.274   38.914   19.145   2.9944   1.8185   5.3135   1.9500 -0.000000 0.000000 
1 1 1  -29    0   32 o   3.4591   1.3115   18.181   12.510   16.413   18.101   19.797   17.310   3.3352   1.8480   3.5830   1.8614 -0.000000 0.000000 
1 1 1  -29    0   33 o   8.5589   0.9831   80.479   15.410   83.230   23.134   78.284   20.661   8.6584   1.4608   8.4594   1.3161 -0.000000 0.000000 
1 1 1  -29    0   34 o   8.5141   1.0163   80.357   15.754   88.442   22.937   73.138   21.675   8.9830   1.3716   8.0452   1.5001 -0.000000 0.000000 
1 1 1  -29    0   35 o   19.480   0.6797  389.201   26.303  382.024   37.869  395.891   36.561   19.292   0.9874   19.667   0.9343 -0.000000 0.000000 
1 1 1  -29    0   36 o   5.2205   1.3659   39.024   13.517   33.296   20.042   43.805   18.308   4.6509   2.0517   5.7901   1.8037 -0.000000 0.000000 
1 1 1  -29    0   37 o   12.180   0.7534  156.477   17.915  174.205   25.369  138.840   25.303   12.923   0.9951   11.438   1.1316 -0.000000 0.000000 
1 1 1  -29    0   38 o   2.2082   0.9978 -13.7291   11.756   14.630   16.482 -43.0950   16.772   3.0974   1.7455   1.3190   0.9675 -0.000000 0.000000 
1 1 1  -29    0   39 o   4.5553   1.3866   32.327   13.040   34.273   18.011   30.183   18.905   4.7756   1.9301   4.3349   1.9913 -0.000000 0.000000 
1 1 1  -29    0   40 o   7.0831   1.1973   62.237   14.694   69.909   20.862   54.682   20.701   7.7080   1.5220   6.4582   1.8488 -0.000000 0.000000 
1 1 1  -29    0   41 o   2.8271   1.1966   11.099   12.062   12.361   16.135   9.5010   18.160   2.8779   1.6819   2.7764   1.7024 -0.000000 0.000000 
1 1 1  -29    0   42 o   3.6075   1.1373   14.665   14.683 -44.3276   26.504   40.788   17.637   1.8604   1.3464   5.3546   1.8334 -0.000000 0.000000 
1 1 1  -29    1    1 o   11.642   0.6318  136.653   14.701  143.580   20.981  129.971   20.606   11.933   0.8791   11.350   0.9077 0.5826626 1.263656 
1 1 1  -29    1    2 o   13.299   0.6017  178.906   15.888  153.476   22.367  204.809   22.574   12.335   0.9067   14.264   0.7913 -1.929024 1.203428 
1 1 1  -29    1    3 o   25.158   0.5325  636.735   26.792  641.758   37.891  631.713   37.888   25.257   0.7501   25.058   0.7560 0.1996250 1.064992 
1 1 1  -29    1    4 o   11.901   0.6158  142.820   14.651  148.197   20.736  137.462   20.702   12.127   0.8550   11.676   0.8866 0.4508324 1.231658 
1 1 1  -29    1    5 o   13.640   0.5692  187.522   15.513  181.012   22.166  193.772   21.719   13.406   0.8267   13.875   0.7827 -0.4696236 1.138443 
1 1 1  -29    1    6 o   4.2173   1.0347   16.209   10.716   19.872   15.547   12.893   14.792   4.5009   1.4864   3.9338   1.4399 0.5670788 2.069488 
1 1 1  -29    1    7 o   20.124   0.5214  407.551   20.932  371.180   29.355  445.172   29.855   19.206   0.7642   21.043   0.7094 -1.836397 1.042713 
1 1 1  -29    1    8 o   13.094   0.5715  172.596   14.963  176.075   21.358  169.243   20.969   13.223   0.8076   12.964   0.8087 0.2591887 1.142928 
1 1 1  -29    1    9 o   21.506   0.5135  465.177   22.086  461.573   31.330  468.737   31.141   21.422   0.7312   21.590   0.7212 -0.1673050 1.027048 
1 1 1  -29    1   10 o   3.3394   0.9309   2.1077   10.154   15.355   14.416 -10.9388   14.306   4.0933   1.4302   2.5856   1.1919 1.507716 1.861763 
1 1 1  -29    1   11 o   14.837   0.5494  221.899   16.275  215.053   23.490  228.219   22.571   14.613   0.8037   15.061   0.7493 -0.4476099 1.098864 
1 1 1  -29    1   12 o   9.9962   0.6642  101.479   13.199  110.707   18.323   91.525   19.031   10.478   0.8744   9.5146   1.0001 0.9631147 1.328416 
1 1 1  -29    1   13 o   12.785   0.5687  164.770   14.522  174.605   20.535  154.928   20.541   13.170   0.7796   12.400   0.8283 0.7696095 1.137464 
1 1 1  -29    1   14 o   5.5911   0.9848   33.289   11.015   29.030   15.825   37.291   15.341   5.2468   1.4565   5.9355   1.3258 -0.6887617 1.969538 
1 1 1  -29    1   15 o   8.7423   0.7233   77.550   12.594   85.455   17.789   69.608   17.831   9.1956   0.9673   8.2890   1.0756 0.9066029 1.446558 
1 1 1  -29    1   16 o   31.322   0.5346  987.533   33.491  982.677   47.339  992.399   47.389   31.245   0.7576   31.400   0.7546 -0.1549778 1.069260 
1 1 1  -29    1   17 o   12.792   0.6324  165.714   15.762  162.633   25.193  167.695   20.204   12.680   0.9934   12.904   0.7829 -0.2235851 1.264799 
1 1 1  -29    1   18 o   25.183   0.6810  641.310   34.283  618.079   48.414  664.674   48.554   24.721   0.9792   25.645   0.9467 -0.9243374 1.361992 
1 1 1  -29    1   19 o   11.433   0.7637  134.087   17.163  161.919   24.246  106.135   24.298   12.653   0.9581   10.213   1.1896 2.439992 1.527459 
1 1 1  -29    1   20 o   14.542   0.6763  215.121   19.552  191.689   27.981  237.479   27.332   13.752   1.0173   15.331   0.8914 -1.578476 1.352588 
1 1 1  -29    1   21 o   18.468   0.6572  345.126   24.242  322.821   34.114  367.880   34.455   17.859   0.9551   19.077   0.9030 -1.217813 1.314399 
1 1 1  -29    1   22 o   11.189   0.7471  127.071   16.710  121.386   23.406  132.979   23.862   10.932   1.0705   11.447   1.0423 -0.5147047 1.494138 
1 1 1  -29    1   23 o   25.918   0.6760  680.932   35.030  657.148   49.402  704.984   49.679   25.458   0.9703   26.378   0.9417 -0.9208603 1.352087 
1 1 1  -29    1   24 f   23.077   0.9296  539.698   42.905  539.698   42.905   0.0000   0.0000   23.077   0.9296  ?   ?       ?      ? 
1 1 1  -29    1   25 o   9.3175   1.3277   89.283   24.742   89.283   24.742   0.0000   0.0000   9.3175   1.3277  ?   ?       ?      ? 
1 1 1  -29    1   26 o   18.719   0.7188  356.686   26.903  346.132   38.020  367.271   38.074   18.437   1.0311   19.001   1.0019 -0.5641537 1.437682 
1 1 1  -29    1   27 o   13.480   0.7802  186.234   20.943  166.949   29.629  205.492   29.608   12.765   1.1606   14.195   1.0429 -1.429859 1.560331 
1 1 1  -29    1   28 o   8.8136   1.0098   82.932   17.040   64.939   24.114  100.876   24.082   7.7303   1.6119   9.8969   1.2166 -2.166650 2.019547 
1 1 1  -29    1   29 o   9.3919   0.9627   93.979   17.300   74.363   24.479  113.557   24.454   8.2898   1.5329   10.494   1.1651 -2.204254 1.925463 
1 1 1  -29    1   30 o   6.2301   1.0251   44.181   12.196   32.982   21.756   49.314   14.728   5.5342   1.7529   6.9260   1.0633 -1.391863 2.050181 
1 1 1  -29    1   31 o   8.7068   0.6466   77.928   11.071   95.866   15.891   61.008   15.433   9.7050   0.8187   7.7087   1.0010 1.996294 1.293163 
1 1 1  -29    1   32 o   8.0291   0.6501   66.090   10.376   56.971   14.416   75.891   14.946   7.4436   0.9684   8.6145   0.8675 -1.170929 1.300120 
1 1 1  -29    1   33 o   3.7685   0.8296   9.4679   8.9195   28.945   12.601 -10.0876   12.627   5.1566   1.2376   2.3804   1.1052 2.776155 1.659276 
1 1 1  -29    1   34 o   7.9100   0.6681   64.656   10.546   60.921   15.088   68.223   14.745   7.6764   0.9828   8.1436   0.9053 -0.4672465 1.336197 
1 1 1  -29    1   35 o   7.3990   0.7152   57.358   10.434   46.669   14.739   68.095   14.772   6.6753   1.1040   8.1226   0.9093 -1.447289 1.430300 
1 1 1  -29    1   36 f   9.3129   0.6026   89.534   11.158   77.472   15.554  102.322   16.016   8.6501   0.8991   9.9757   0.8027 -1.325618 1.205271 
1 1 1  -29    1   37 o   10.661   0.5586  117.525   11.869  129.922   16.925  105.529   16.650   11.231   0.7535   10.092   0.8249 1.138219 1.117238 
1 1 1  -29    1   38 o   8.0467   0.6496   68.131   10.411   62.334   14.874   73.700   14.578   7.6896   0.9672   8.4037   0.8673 -0.7140927 1.299100 
1 1 1  -29    1   39 o   5.2411   0.9095   31.529   9.5644   25.238   13.548   37.778   13.504   4.6831   1.3637   5.7991   1.2037 -1.115995 1.818920 
1 1 1  -29    1   40 o   2.3288   0.7537  -9.4056   8.3359 -19.9996   11.765   1.2730   11.812   1.9071   0.9320   2.7505   1.1847 -0.8434120 1.507347 
1 1 1  -29    1   41 o   3.7734   0.9495   12.223   9.6631   26.459   14.951   2.0112   12.663   4.6914   1.4482   2.8555   1.2282 1.835891 1.898926 
1 1 1  -29    1   42 o   7.5133   0.8406   64.928   12.035   79.308   17.018   50.541   17.022   8.5234   0.9983   6.5032   1.3528 2.020175 1.681284 
1 1 1  -29    2    1 o   9.2198   0.7433   86.838   13.368  111.148   19.218   64.045   18.608   10.495   0.9155   7.9442   1.1712 2.551110 1.486542 
1 1 1  -29    2    2 o   14.329   0.5732  206.626   16.419  197.921   22.909  215.822   23.544   14.018   0.8171   14.640   0.8041 -0.6218567 1.146420 
1 1 1  -29    2    3 o   10.246   0.6613  105.929   13.548  104.567   18.884  107.374   19.448   10.179   0.9276   10.313   0.9429 -0.1341438 1.322651 
1 1 1  -29    2    4 o   11.379   0.6262  130.591   14.245  135.111   20.159  126.082   20.132   11.577   0.8707   11.180   0.9003 0.3966169 1.252472 
1 1 1  -29    2    5 o   19.072   0.5247  365.891   20.013  365.955   28.130  365.825   28.479   19.075   0.7374   19.070   0.7467 0.4779816E-02 1.049412 
1 1 1  -29    2    6 o   11.522   0.6200  134.285   14.213  118.556   20.088  150.049   20.111   10.839   0.9267   12.205   0.8239 -1.366529 1.239959 
1 1 1  -29    2    7 o   9.7557   0.6763   96.532   13.101  109.802   18.543   83.307   18.512   10.435   0.8885   9.0768   1.0197 1.357791 1.352537 
1 1 1  -29    2    8 o   5.3358   0.9021   28.024   11.032   6.2319   15.292   51.676   15.931   3.5308   1.4179   7.1409   1.1155 -3.610068 1.804131 
1 1 1  -29    2    9 o   4.7318   1.0288   22.977   10.699   24.531   14.760   21.258   15.530   4.8553   1.4261   4.6082   1.4833 0.2470846 2.057605 
1 1 1  -29    2   10 o   27.567   0.5249  764.481   28.938  762.814   40.836  766.163   41.015   27.537   0.7415   27.597   0.7431 -0.6001282E-01 1.049774 
1 1 1  -29    2   11 o   21.800   0.5159  477.798   22.487  491.898   32.154  464.301   31.459   22.115   0.7270   21.485   0.7321 0.6301785 1.031754 
1 1 1  -29    2   12 o   7.6013   0.8683   61.085   12.469   78.394   17.542   43.406   17.728   8.8060   0.9960   6.3966   1.4225 2.409413 1.736567 
1 1 1  -29    2   13 o   17.093   0.5269  294.048   18.007  288.654   25.587  299.340   25.346   16.936   0.7554   17.250   0.7347 -0.3135681 1.053748 
1 1 1  -29    2   14 o   21.547   0.5117  467.099   22.046  477.670   31.134  456.467   31.222   21.793   0.7143   21.301   0.7329 0.4923611 1.023399 
1 1 1  -29    2   15 o   12.867   0.5787  167.478   14.813  186.755   20.899  148.016   20.999   13.620   0.7672   12.115   0.8667 1.505782 1.157471 
1 1 1  -29    2   16 o   16.417   0.6065  271.374   19.180  273.461   31.761  270.176   24.064   16.449   0.9655   16.386   0.7343 0.6233978E-01 1.212949 
1 1 1  -29    2   17 o   18.372   0.5986  341.974   21.204  334.143   34.760  346.614   26.759   18.183   0.9558   18.561   0.7208 -0.3784771 1.197166 
1 1 1  -29    2   18 o   18.289   0.5890  334.810   20.906  347.325   34.228  327.364   26.403   18.542   0.9230   18.035   0.7320 0.5069046 1.177995 
1 1 1  -29    2   19 o   33.643   0.7401  1147.42   49.795  1133.82   70.353  1161.06   70.488   33.440   1.0519   33.845   1.0413 -0.4040680 1.480173 
1 1 1  -29    2   20 f   22.931   0.6611  531.833   30.306  554.065   43.130  510.151   42.593   23.408   0.9213   22.454   0.9484 0.9542122 1.322214 
1 1 1  -29    2   21 o   14.491   0.6935  212.964   20.068  201.505   28.577  224.112   28.187   14.099   1.0134   14.882   0.9470 -0.7825890 1.387025 
1 1 1  -29    2   22 o   18.357   0.6550  340.940   24.041  331.990   33.854  350.046   34.147   18.112   0.9346   18.602   0.9179 -0.4899445 1.309930 
1 1 1  -29    2   23 o   12.139   1.0108  149.613   24.540  149.613   24.540   0.0000   0.0000   12.139   1.0108  ?   ?       ?      ? 
1 1 1  -29    2   24 o   9.3353   0.8655   88.167   16.159   88.167   16.159   0.0000   0.0000   9.3353   0.8655  ?   ?       ?      ? 
1 1 1  -29    2   25 o   9.2550   0.8621   86.688   15.957   86.688   15.957   0.0000   0.0000   9.2550   0.8621  ?   ?       ?      ? 
1 1 1  -29    2   26 o   4.8294   1.1142   18.824   14.571  -5.4096   20.923   41.643   20.304   3.4585   1.5307   6.2004   1.6196 -2.741917 2.228450 
1 1 1  -29    2   27 o   4.7989   1.1452   19.162   14.605  -0.0000   20.665   38.286   20.644   3.6510   1.5697   5.9468   1.6681 -2.295730 2.290468 
1 1 1  -29    2   28 o   7.5517   1.0913   61.823   16.201   81.560   23.005   42.402   22.820   8.8797   1.2954   6.2237   1.7566 2.656054 2.182592 
1 1 1  -29    2   29 o   17.663   0.6210  321.306   20.135  307.858   36.170  327.344   24.238   17.328   1.0437   17.998   0.6734 -0.6698418 1.242022 
1 1 1  -29    2   30 o   9.9979   0.8647  115.641   14.468   79.764   25.578  132.522   17.545   8.5677   1.5498   11.428   0.7676 -2.860381 1.729448 
1 1 1  -29    2   31 f   4.5839   0.8552   20.350   9.7186   41.262   13.699  -0.8378   13.789   6.2268   1.1421   2.9410   1.2733 3.285854 1.710459 
1 1 1  -29    2   32 o   3.9972   0.8980   13.362   9.4805  -2.1195   13.327   29.221   13.489   2.8183   1.2354   5.1761   1.3037 -2.357733 1.796083 
1 1 1  -29    2   33 o   8.8697   0.6395   81.223   11.247   92.758   15.856   69.544   15.954   9.5247   0.8324   8.2147   0.9711 1.310040 1.279008 
1 1 1  -29    2   34 o   15.156   0.4938  233.654   14.962  242.408   21.263  225.068   21.059   15.441   0.6885   14.871   0.7080 0.5695496 0.9876243 
1 1 1  -29    2   35 o   13.560   0.5110  187.639   13.855  182.905   19.532  192.434   19.656   13.385   0.7296   13.735   0.7156 -0.3496227 1.021926 
1 1 1  -29    2   36 o   5.4036   0.9113   32.478   9.7163   34.087   13.733   30.866   13.749   5.5463   1.2659   5.2610   1.3113 0.2853336 1.822675 
1 1 1  -29    2   37 o   7.3916   0.7023   57.690   10.286   48.527   14.405   67.219   14.691   6.7632   1.0650   8.0200   0.9159 -1.256851 1.404646 
1 1 1  -29    2   38 o   3.7918   0.9527   14.640   9.0987   12.891   12.830   16.410   12.906   3.6494   1.3402   3.9343   1.3544 -0.2848754 1.905424 
1 1 1  -29    2   39 o   7.1435   0.7522   55.762   10.317   45.663   14.665   65.657   14.517   6.3949   1.1904   7.8920   0.9197 -1.497100 1.504338 
1 1 1  -29    2   40 o   6.3087   0.8137   45.783   9.7569   59.857   13.553   30.645   14.057   7.5130   0.9020   5.1044   1.3545 2.408562 1.627363 
1 1 1  -29    2   41 o   3.3589   0.9907   3.8546   10.375   17.150   18.964  -1.8249   12.395   4.0886   1.5990   2.6292   1.1701 1.459392 1.981388 
1 1 1  -29    2   42 o   4.5710   1.0650   24.632   10.819   30.240   18.690   21.806   13.268   4.8696   1.6305   4.2724   1.3705 0.5972366 2.129991 
1 1 1  -29    3    1 o   6.5399   0.9538   44.869   12.264   52.560   17.150   36.819   17.545   7.1945   1.1919   5.8852   1.4893 1.309304 1.907539 
1 1 1  -29    3    2 o   5.2857   1.0480   29.316   11.524   27.192   15.878   31.680   16.751   5.0980   1.4739   5.4734   1.4902 -0.3754497 2.095937 
1 1 1  -29    3    3 o   9.0421   0.7284   83.125   13.071   94.687   18.459   71.497   18.511   9.6835   0.9531   8.4008   1.1018 1.282649 1.456812 
1 1 1  -29    3    4 o   10.720   0.6550  116.678   13.898   97.163   19.594  136.433   19.714   9.8046   0.9992   11.636   0.8472 -1.831037 1.310023 
1 1 1  -29    3    5 o   8.9637   0.7221   81.660   12.841   93.509   18.168   69.832   18.152   9.6240   0.9439   8.3034   1.0931 1.320622 1.444209 
1 1 1  -29    3    6 o   10.466   0.6392  110.545   13.372  111.983   18.659  109.027   19.173   10.538   0.8853   10.394   0.9223 0.1437416 1.278461 
1 1 1  -29    3    7 o   4.9480   0.9104   23.116   11.083   47.413   15.664  -1.2420   15.684   6.7353   1.2072   3.1606   1.3632 3.574729 1.820854 
1 1 1  -29    3    8 o   16.528   0.5298  274.709   17.505  263.642   24.505  286.241   25.014   16.187   0.7569   16.868   0.7414 -0.6816177 1.059575 
1 1 1  -29    3    9 o   17.122   0.5280  295.010   18.060  277.274   25.388  313.176   25.695   16.599   0.7648   17.646   0.7281 -1.047138 1.055911 
1 1 1  -29    3   10 o   19.593   0.5197  386.226   20.353  383.672   29.266  388.618   28.323   19.528   0.7494   19.658   0.7204 -0.1300392 1.039490 
1 1 1  -29    3   11 o   16.431   0.5289  271.613   17.378  279.094   24.715  264.297   24.441   16.656   0.7419   16.207   0.7540 0.4491482 1.057850 
1 1 1  -29    3   12 o   14.572   0.5583  213.851   16.266  218.605   22.947  209.050   23.060   14.736   0.7786   14.408   0.8003 0.3283358 1.116552 
1 1 1  -29    3   13 o   4.8692   1.0283   24.527   10.957   18.723   15.779   29.932   15.227   4.4202   1.4981   5.3181   1.4091 -0.8978338 2.056643 
1 1 1  -29    3   14 o   9.1778   0.6919   85.134   12.699   83.378   17.871   86.925   18.049   9.0817   0.9839   9.2739   0.9731 -0.1922636 1.383859 
1 1 1  -29    3   15 o   9.2899   0.8584   96.368   14.069   65.877   22.803  115.108   17.877   7.8937   1.4992   10.686   0.8364 -2.792518 1.716782 
1 1 1  -29    3   16 o   9.2180   0.7625   85.264   13.797   90.466   21.979   81.881   17.723   9.4376   1.1645   8.9985   0.9848 0.4391155 1.525062 
1 1 1  -29    3   17 o   21.791   0.5928  478.140   24.872  481.062   41.224  476.467   31.188   21.819   0.9447   21.763   0.7166 0.5651093E-01 1.185684 
1 1 1  -29    3   18 o   26.499   0.6035  707.061   30.656  713.051   51.353  703.744   38.211   26.553   0.9670   26.445   0.7225 0.1083431 1.207079 
1 1 1  -29    3   19 o   15.267   0.6122  236.376   18.127  230.810   29.288  239.833   23.078   15.102   0.9697   15.431   0.7477 -0.3295364 1.224491 
1 1 1  -29    3   20 o   16.410   0.6685  272.604   21.928  281.720   30.940  263.403   31.084   16.690   0.9269   16.131   0.9635 0.5589638 1.336948 
1 1 1  -29    3   21 o   16.587   0.6653  278.467   22.063  283.621   30.988  273.169   31.419   16.746   0.9253   16.428   0.9563 0.3177662 1.330631 
1 1 1  -29    3   22 o   14.492   0.6903  213.458   19.795  175.618   27.606  253.502   28.398   13.151   1.0496   15.833   0.8968 -2.681780 1.380547 
1 1 1  -29    3   23 o   26.915   0.7001  729.816   37.687  729.816   37.687   0.0000   0.0000   26.915   0.7001  ?   ?       ?      ? 
1 1 1  -29    3   24 o   3.7759   1.3647   12.427   13.225   12.427   13.225   0.0000   0.0000   3.7759   1.3647  ?   ?       ?      ? 
1 1 1  -29    3   25 o   8.7315   0.9147   77.286   15.973   77.286   15.973   0.0000   0.0000   8.7315   0.9147  ?   ?       ?      ? 
1 1 1  -29    3   26 o   3.4231   1.3085   8.5605   12.491   8.5605   12.491   0.0000   0.0000   3.4231   1.3085  ?   ?       ?      ? 
1 1 1  -29    3   27 o   5.5452   1.1066   30.260   15.038   2.9437   21.480   56.516   21.060   3.8460   1.6249   7.2445   1.5028 -3.398525 2.213255 
1 1 1  -29    3   28 o   20.370   0.7127  423.934   29.017  439.776   41.038  408.093   41.036   20.759   0.9884   19.981   1.0269 0.7776775 1.425301 
1 1 1  -29    3   29 o   7.2658   0.9497   55.810   12.388   56.350   22.515   55.576   14.835   7.1638   1.6106   7.3677   1.0068 -0.2038660 1.899362 
1 1 1  -29    3   30 o   8.3143   0.8598   75.149   12.788   65.411   22.060   80.077   15.693   7.7672   1.4740   8.8614   0.8855 -1.094192 1.719509 
1 1 1  -29    3   31 o   6.0300   1.0301   35.166   11.868   57.727   21.181   24.843   14.328   7.2589   1.5082   4.8012   1.4036 2.457701 2.060295 
1 1 1  -29    3   32 o   14.240   0.5048  206.204   14.344  222.486   20.323  190.042   20.248   14.809   0.6862   13.671   0.7406 1.138370 1.009585 
1 1 1  -29    3   33 o   12.974   0.5120  171.214   13.275  162.087   18.653  180.580   18.896   12.619   0.7391   13.329   0.7088 -0.7098198 1.024063 
1 1 1  -29    3   34 o   11.222   0.5520  128.674   12.377  121.281   17.377  136.286   17.633   10.889   0.7979   11.554   0.7631 -0.6649666 1.104034 
1 1 1  -29    3   35 o   17.498   0.4842  311.915   16.945  312.674   23.845  311.142   24.083   17.522   0.6804   17.475   0.6891 0.4702759E-01 0.9684227 
1 1 1  -29    3   36 o   8.0213   0.6682   67.587   10.555   54.770   14.983   80.213   14.871   7.2272   1.0366   8.8155   0.8435 -1.588307 1.336377 
1 1 1  -29    3   37 o   13.328   0.5408  183.012   14.337  186.284   21.483  180.384   19.252   13.415   0.8007   13.241   0.7270 0.1746998 1.081508 
1 1 1  -29    3   38 o   3.9600   0.8417   13.714   9.6298 -11.9037   14.731   32.831   12.725   2.5077   1.1740   5.4123   1.2064 -2.904613 1.683338 
1 1 1  -29    3   39 o   11.632   0.6531  142.677   14.434  143.190   24.501  142.405   17.864   11.551   1.0606   11.714   0.7625 -0.1629238 1.306234 
1 1 1  -29    3   40 o   9.6678   0.6920   95.896   12.978  118.577   21.826   83.489   16.142   10.470   1.0423   8.8653   0.9104 1.605006 1.383904 
1 1 1  -29    3   41 o   10.652   0.8397  120.002   15.176  140.691   31.885  113.942   17.256   10.926   1.4591   10.378   0.8314 0.5481825 1.679346 
1 1 1  -29    4    1 f   12.274   0.6229  152.291   15.166  128.395   21.181  177.428   21.724   11.277   0.9391   13.272   0.8184 -1.994762 1.245727 
1 1 1  -29    4    2 o   3.9134   0.9802   8.3256   11.169  -8.8556   15.677   26.034   15.916   2.8234   1.2810   5.0034   1.4839 -2.180036 1.960362 
1 1 1  -29    4    3 o   19.661   0.5287  389.056   20.745  357.149   29.114  421.962   29.566   18.837   0.7728   20.484   0.7217 -1.646458 1.057372 
1 1 1  -29    4    4 o   4.7426   1.0599   22.766   11.267   21.267   15.916   24.272   15.951   4.6231   1.5029   4.8622   1.4950 -0.2390738 2.119862 
1 1 1  -29    4    5 o   5.8035   0.9485   35.644   11.304   48.489   15.751   22.004   16.231   6.9149   1.1389   4.6920   1.5170 2.222896 1.896970 
1 1 1  -29    4    6 o   9.0367   0.7160   82.547   12.938   84.120   18.495   81.039   18.105   9.1209   1.0139   8.9526   1.0112 0.1682920 1.431937 
1 1 1  -29    4    7 o   16.472   0.5368  273.023   17.684  274.485   24.994  271.557   25.023   16.516   0.7566   16.427   0.7616 0.8899879E-01 1.073592 
1 1 1  -29    4    8 o   4.3385   1.0224   17.332   10.835   8.9295   15.255   25.887   15.393   3.6959   1.4372   4.9811   1.4544 -1.285189 2.044727 
1 1 1  -29    4    9 o   11.918   0.5872  143.096   13.997  144.778   19.913  141.453   19.678   11.987   0.8306   11.849   0.8304 0.1384144 1.174492 
1 1 1  -29    4   10 o   9.2182   0.7130   85.988   12.923  107.882   18.812   66.427   17.782   10.340   0.9097   8.0967   1.0981 2.242914 1.425957 
1 1 1  -29    4   11 o   19.498   0.5138  382.367   20.034  389.235   28.414  375.577   28.251   19.672   0.7222   19.323   0.7310 0.3496113 1.027578 
1 1 1  -29    4   12 o   9.4043   0.6771   89.172   12.714   96.657   18.389   82.317   17.598   9.7835   0.9398   9.0252   0.9749 0.7582245 1.354137 
1 1 1  -29    4   13 o   17.403   0.5281  304.770   18.379  304.033   25.841  305.524   26.147   17.383   0.7433   17.424   0.7503 -0.4153633E-01 1.056139 
1 1 1  -29    4   14 o   12.856   0.6525  163.201   16.462  185.670   26.524  149.123   20.995   13.552   0.9786   12.160   0.8633 1.392304 1.304929 
1 1 1  -29    4   15 o   9.3750   0.7720   90.459   13.905   83.866   22.629   94.460   17.625   9.0770   1.2465   9.6729   0.9111 -0.5959053 1.543934 
1 1 1  -29    4   16 f   8.6437   0.7918   75.473   13.431   77.507   21.265   74.122   17.324   8.7288   1.2181   8.5586   1.0121 0.1702232 1.583656 
1 1 1  -29    4   17 o   21.767   0.6013  485.048   25.009  452.382   41.304  503.957   31.424   21.150   0.9765   22.384   0.7019 -1.233723 1.202574 
1 1 1  -29    4   18 o   14.483   0.6233  211.764   17.629  211.743   28.132  211.777   22.621   14.467   0.9722   14.498   0.7801 -0.3091240E-01 1.246547 
1 1 1  -29    4   19 f   7.1761   0.9077   53.169   12.545   55.066   19.615   51.856   16.320   7.2115   1.4105   7.1408   1.1427 0.7070398E-01 1.815303 
1 1 1  -29    4   20 o   23.024   0.5918  541.025   26.034  514.111   43.235  556.335   32.609   22.537   0.9592   23.512   0.6935 -0.9750118 1.183627 
1 1 1  -29    4   21 o   16.267   0.6662  267.609   21.668  258.362   30.224  277.387   31.080   15.977   0.9458   16.557   0.9386 -0.5793467 1.332489 
1 1 1  -29    4   22 o   18.515   0.9356  347.142   34.647  347.142   34.647   0.0000   0.0000   18.515   0.9356  ?   ?       ?      ? 
1 1 1  -29    4   23 o   23.478   0.6839  555.199   32.112  555.199   32.112   0.0000   0.0000   23.478   0.6839  ?   ?       ?      ? 
1 1 1  -29    4   24 o   16.857   0.6771  286.222   22.829  286.222   22.829   0.0000   0.0000   16.857   0.6771  ?   ?       ?      ? 
1 1 1  -29    4   25 o   11.862   0.7447  142.003   17.666  142.003   17.666   0.0000   0.0000   11.862   0.7447  ?   ?       ?      ? 
1 1 1  -29    4   26 o   5.8563   1.2216   36.440   13.846   36.440   13.846   0.0000   0.0000   5.8563   1.2216  ?   ?       ?      ? 
1 1 1  -29    4   27 o   9.7386   0.9061   98.314   17.514   85.217   24.857  111.227   24.682   9.0698   1.3703   10.407   1.1858 -1.337581 1.812143 
1 1 1  -29    4   28 o   4.3469   1.0833   18.066   11.242   14.024   20.623   19.775   13.410   4.3251   1.6740   4.3686   1.3754 -0.4347563E-01 2.166576 
1 1 1  -29    4   29 o   7.0061   0.9067   46.008   11.981   86.922   20.533   24.888   14.753   9.1871   1.1175   4.8251   1.4281 4.361942 1.813393 
1 1 1  -29    4   30 o   8.2331   0.8284   68.708   12.675   74.167   22.901   66.297   15.219   8.4153   1.3607   8.0510   0.9452 0.3643160 1.656731 
1 1 1  -29    4   31 o   9.2213   0.7806   88.841   13.180   85.544   23.755   90.307   15.842   9.0327   1.3149   9.4100   0.8418 -0.3773050 1.561292 
1 1 1  -29    4   32 o   6.1793   0.8336   41.269   9.9631   29.397   14.112   53.065   14.068   5.1811   1.3487   7.1775   0.9800 -1.996423 1.667181 
1 1 1  -29    4   33 o   10.173   0.6275  105.345   12.709  115.254   19.128   97.515   17.004   10.593   0.9029   9.7526   0.8718 0.8405848 1.255059 
1 1 1  -29    4   34 o   5.5082   0.9360   32.665   10.204   41.841   15.549   25.724   13.524   6.1798   1.2993   4.8367   1.3478 1.343094 1.872091 
1 1 1  -29    4   35 f   13.716   0.5349  193.082   14.609  185.079   21.409  200.057   19.985   13.432   0.7969   14.000   0.7138 -0.5678158 1.069849 
1 1 1  -29    4   36 o   9.7289   0.7336  102.418   13.330   89.727   22.481  109.299   16.554   9.1567   1.2276   10.301   0.8035 -1.144226 1.467160 
1 1 1  -29    4   37 o   9.2638   0.7290   85.222   12.915  111.384   22.679   72.666   15.711   10.208   1.1108   8.3198   0.9442 1.888124 1.457923 
1 1 1  -29    4   38 o   6.6513   0.9403   48.439   11.519   53.150   20.473   46.257   13.934   6.7165   1.5548   6.5861   1.0578 0.1303906 1.880507 
1 1 1  -29    4   39 o   5.3317   1.0216   31.368   10.941   43.986   18.239   24.275   13.675   6.0799   1.5074   4.5835   1.3792 1.496407 2.043172 
1 1 1  -29    4   40 o   9.0304   0.9705   88.223   14.174  104.739   30.411   83.639   16.021   9.1863   1.7184   8.8745   0.9027 0.3118649 1.941028 
1 1 1  -29    4   41 o   3.0146   0.9364   1.5898   10.275  -2.1496   18.779   3.1876   12.276   3.1518   1.4186   2.8774   1.2226 0.2743936 1.872751 
1 1 1  -29    5    1 o   16.751   0.5583  282.492   18.703  277.929   26.367  287.113   26.534   16.614   0.7935   16.887   0.7856 -0.2734146 1.116650 
1 1 1  -29    5    2 o   14.001   0.5825  197.453   16.309  193.797   22.933  201.195   23.198   13.869   0.8268   14.132   0.8207 -0.2629957 1.164961 
1 1 1  -29    5    3 o   20.206   0.5283  410.692   21.324  383.170   29.859  439.336   30.462   19.512   0.7651   20.900   0.7288 -1.387365 1.056664 
1 1 1  -29    5    4 o   10.315   0.6684  107.916   13.703  121.222   19.330   94.478   19.427   10.964   0.8816   9.6667   1.0048 1.296832 1.336724 
1 1 1  -29    5    5 o   8.3294   0.7254   70.197   12.071   74.360   17.156   66.116   16.988   8.5764   1.0002   8.0824   1.0509 0.4939766 1.450783 
1 1 1  -29    5    6 o   15.501   0.5468  241.846   16.951  240.853   23.899  242.852   24.046   15.469   0.7725   15.533   0.7740 -0.6387806E-01 1.093551 
1 1 1  -29    5    7 o   13.011   0.5747  170.541   14.900  190.279   21.352  151.807   20.802   13.749   0.7765   12.273   0.8475 1.476020 1.149418 
1 1 1  -29    5    8 o   4.5840   1.0365   20.947   10.829   16.995   15.246   24.971   15.384   4.2635   1.4718   4.9046   1.4599 -0.6411467 2.073057 
1 1 1  -29    5    9 o   3.3632   0.9644   4.9836   10.109   3.8085   14.793   6.0133   13.848   3.3404   1.3747   3.3860   1.3530 -0.4560447E-01 1.928846 
1 1 1  -29    5   10 o   21.272   0.5188  455.081   22.066  471.628   31.441  439.019   30.977   21.654   0.7260   20.889   0.7414 0.7645950 1.037688 
1 1 1  -29    5   11 o   16.208   0.5312  264.298   17.203  265.480   24.870  263.214   23.822   16.241   0.7657   16.175   0.7364 0.6550598E-01 1.062314 
1 1 1  -29    5   12 o   6.9062   0.8424   49.462   11.293   42.429   15.960   56.514   15.981   6.3426   1.3018   7.4698   1.0697 -1.127137 1.684889 
1 1 1  -29    5   13 o   5.2092   1.1088   28.307   12.424   26.254   19.348   29.747   16.208   5.1095   1.6567   5.3088   1.4741 -0.1992974 2.217595 
1 1 1  -29    5   14 o   8.0727   0.9115   71.746   13.366   52.722   21.409   83.897   17.110   7.0318   1.5628   9.1136   0.9387 -2.081722 1.823081 
1 1 1  -29    5   15 o   12.210   0.6643  147.673   15.982  167.526   25.381  134.630   20.572   12.871   0.9860   11.550   0.8906 1.320794 1.328649 
1 1 1  -29    5   16 o   6.7741   0.9782   53.687   12.886   24.161   20.176   74.026   16.746   4.9924   1.6940   8.5558   0.9786 -3.563386 1.956357 
1 1 1  -29    5   17 o   7.6735   0.8491   58.873   12.874   66.599   20.199   53.587   16.708   8.0847   1.2492   7.2623   1.1503 0.8224101 1.698136 
1 1 1  -29    5   18 o   26.914   0.6158  739.197   31.683  703.838   52.578  759.357   39.700   26.363   0.9972   27.465   0.7227 -1.101706 1.231547 
1 1 1  -29    5   19 f   6.1344   0.9940   41.201   12.217   28.089   18.930   50.561   15.993   5.2177   1.6327   7.0511   1.1341 -1.833433 1.987935 
1 1 1  -29    5   20 o   12.160   0.6460  150.129   15.259  146.889   24.567  152.164   19.470   12.037   1.0205   12.284   0.7925 -0.2476120 1.292061 
1 1 1  -29    5   21 o   10.386   1.1111  109.702   23.080  109.702   23.080   0.0000   0.0000   10.386   1.1111  ?   ?       ?      ? 
1 1 1  -29    5   22 f   18.404   0.6815  341.039   25.083  341.039   25.083   0.0000   0.0000   18.404   0.6815  ?   ?       ?      ? 
1 1 1  -29    5   23 o   8.0015   0.9476   64.921   15.165   64.921   15.165   0.0000   0.0000   8.0015   0.9476  ?   ?       ?      ? 
1 1 1  -29    5   24 o   8.3003   0.9224   69.838   15.312   69.838   15.312   0.0000   0.0000   8.3003   0.9224  ?   ?       ?      ? 
1 1 1  -29    5   25 o   2.7143   1.2022  -3.8860   12.929  -3.8860   12.929   0.0000   0.0000   2.7143   1.2022  ?   ?       ?      ? 
1 1 1  -29    5   26 o   17.277   0.6859  301.027   23.700  301.027   23.700   0.0000   0.0000   17.277   0.6859  ?   ?       ?      ? 
1 1 1  -29    5   27 o   11.137   0.6800  131.914   14.068  144.084   17.485  109.577   23.688   11.940   0.7322   10.335   1.1460 1.605778 1.359967 
1 1 1  -29    5   28 f   8.3635   0.8806   73.981   13.041   71.641   23.657   75.002   15.631   8.1463   1.5075   8.5807   0.9108 -0.4343481 1.761299 
1 1 1  -29    5   29 o   7.8222   0.8523   59.735   12.703   75.589   22.454   52.273   15.405   8.5153   1.3185   7.1291   1.0804 1.386149 1.704629 
1 1 1  -29    5   30 o   12.947   0.6646  170.516   16.067  174.202   28.436  168.788   19.474   12.997   1.0939   12.896   0.7550 0.1010771 1.329150 
1 1 1  -29    5   31 o   18.471   0.5997  348.673   20.819  347.249   36.163  349.380   25.462   18.377   0.9839   18.565   0.6858 -0.1877193 1.199310 
1 1 1  -29    5   32 o   22.115   0.6047  499.080   24.942  504.214   44.123  496.668   30.237   22.108   0.9979   22.123   0.6834 -0.1482582E-01 1.209485 
1 1 1  -29    5   33 o   24.005   0.6078  586.586   27.373  602.721   48.071  578.843   33.299   24.148   0.9954   23.863   0.6977 0.2847900 1.215549 
1 1 1  -29    5   34 o   5.6707   0.9576   40.429   11.707   11.603   20.498   54.385   14.262   4.0967   1.6429   7.2446   0.9843 -3.147929 1.915231 
1 1 1  -29    5   35 o   4.5298   0.9121   13.867   10.218   45.600   17.231  -3.3413   12.689   6.3956   1.3871   2.6641   1.1849 3.731476 1.824271 
1 1 1  -29    5   36 o   11.314   0.6829  133.722   14.342  134.002   25.465  133.592   17.356   11.229   1.1339   11.398   0.7613 -0.1689701 1.365766 
1 1 1  -29    5   37 o   12.972   0.6294  168.290   15.589  201.644   27.217  152.003   19.018   13.825   0.9843   12.119   0.7846 1.705876 1.258814 
1 1 1  -29    5   38 o   5.7985   0.9008   38.921   10.351   28.541   15.646   46.999   13.803   4.9548   1.4717   6.6422   1.0390 -1.687368 1.801520 
1 1 1  -29    5   39 o   7.0190   0.8401   55.915   11.177   47.155   16.984   62.607   14.844   6.3706   1.3735   7.6675   0.9679 -1.296960 1.680283 
1 1 1  -29    5   40 o   3.2774   0.9836   1.6446   10.420   15.244   19.267  -3.9783   12.389   4.0184   1.5991   2.5364   1.1459 1.482031 1.967272 
1 1 1  -29    5   41 o   7.3748   0.8642   58.644   12.142   79.790   20.208   46.697   15.189   8.4108   1.2013   6.3389   1.2425 2.071838 1.728317 
1 1 1  -29    6    1 o   21.988   0.5360  487.013   23.549  504.806   33.030  468.619   33.582   22.401   0.7373   21.575   0.7782 0.8251991 1.072018 
1 1 1  -29    6    2 o   27.074   0.5397  737.624   29.216  716.307   41.060  759.487   41.581   26.677   0.7696   27.472   0.7568 -0.7952271 1.079345 
1 1 1  -29    6    3 o   6.7358   0.9275   48.214   12.116   62.650   17.004   33.324   17.269   7.8646   1.0810   5.6069   1.5074 2.257722 1.854964 
1 1 1  -29    6    4 o   3.3646   0.9806   3.5065   10.717   0.7002   15.097   6.3569   15.216   3.1985   1.3574   3.5308   1.4157 -0.3322787 1.961255 
1 1 1  -29    6    5 o   5.0810   1.0168   26.675   11.260   37.186   15.934   16.190   15.915   5.9220   1.3722   4.2399   1.5009 1.682137 2.033658 
1 1 1  -29    6    6 o   19.389   0.5185  378.300   20.093  394.492   28.441  362.166   28.390   19.806   0.7180   18.972   0.7482 0.8334198 1.036990 
1 1 1  -29    6    7 o   4.6412   0.9319   19.000   10.683   0.0719   14.734   39.979   15.512   3.1285   1.3347   6.1539   1.3010 -3.025373 1.863864 
1 1 1  -29    6    8 o   4.7351   0.9829   21.866   10.607   10.068   14.594   35.075   15.442   3.7189   1.4161   5.7512   1.3633 -2.032287 1.965700 
1 1 1  -29    6    9 o   6.5789   0.8989   45.355   11.383   47.920   16.670   43.114   15.582   6.7548   1.2808   6.4030   1.2616 0.3517675 1.797811 
1 1 1  -29    6   10 o   16.235   0.5370  266.004   17.386  250.032   25.013  280.932   24.183   15.757   0.7937   16.712   0.7235 -0.9552002 1.073986 
1 1 1  -29    6   11 o   20.623   0.5177  427.940   21.348  419.110   30.260  436.689   30.121   20.409   0.7413   20.836   0.7228 -0.4267826 1.035400 
1 1 1  -29    6   12 f   11.482   0.6940  135.386   15.155  126.200   25.272  140.545   18.939   11.153   1.1330   11.812   0.8017 -0.6592741 1.387915 
1 1 1  -29    6   13 o   33.195   0.6655  1120.55   41.895  1089.03   71.112  1137.31   51.848   32.780   1.0847   33.610   0.7713 -0.8295135 1.330975 
1 1 1  -29    6   14 o   27.478   0.6253  765.872   32.838  748.041   54.922  775.793   40.966   27.190   1.0100   27.766   0.7377 -0.5755043 1.250699 
1 1 1  -29    6   15 o   17.458   0.5961  302.303   20.281  329.240   33.161  286.206   25.634   18.056   0.9183   16.861   0.7602 1.195372 1.192101 
1 1 1  -29    6   16 o   36.804   0.6919  1385.49   48.261  1320.23   81.584  1420.61   59.857   36.059   1.1313   37.548   0.7971 -1.489002 1.383849 
1 1 1  -29    6   17 o   10.330   0.7212  106.840   14.695  115.561   23.099  100.911   19.047   10.672   1.0822   9.9888   0.9534 0.6832399 1.442305 
1 1 1  -29    6   18 o   25.186   0.6020  641.833   29.178  634.784   48.205  645.909   36.655   25.044   0.9624   25.328   0.7236 -0.2844391 1.204087 
1 1 1  -29    6   19 o   24.575   0.6072  622.909   28.363  565.341   46.992  655.899   35.573   23.622   0.9947   25.528   0.6967 -1.906111 1.214408 
1 1 1  -29    6   20 o   6.1342   1.0042   41.080   12.043   33.387   18.572   46.662   15.821   5.6057   1.5856   6.6627   1.2327 -1.057048 2.008371 
1 1 1  -29    6   21 o   17.763   0.6279  311.295   20.343  300.593   24.046  338.242   38.156   17.278   0.6959   18.248   1.0455 -0.9708958 1.255875 
1 1 1  -29    6   22 o   8.3202   0.9185   70.122   15.283   70.122   15.283   0.0000   0.0000   8.3202   0.9185  ?   ?       ?      ? 
1 1 1  -29    6   23 o   7.0641   1.5608   53.691   21.464   53.691   21.464   0.0000   0.0000   7.0641   1.5608  ?   ?       ?      ? 
1 1 1  -29    6   24 o   6.5187   1.6967   46.129   22.334   46.129   22.334   0.0000   0.0000   6.5187   1.6967  ?   ?       ?      ? 
1 1 1  -29    6   25 o   11.487   1.1235  134.884   25.812  134.884   25.812   0.0000   0.0000   11.487   1.1235  ?   ?       ?      ? 
1 1 1  -29    6   26 o   5.6301   1.4727   34.174   16.772   34.174   16.772   0.0000   0.0000   5.6301   1.4727  ?   ?       ?      ? 
1 1 1  -29    6   27 o   4.1673   1.1252   12.799   13.486   2.9754   20.587   20.183   17.848   3.7655   1.5908   4.5691   1.5916 -0.8036218 2.250324 
1 1 1  -29    6   28 o   6.5692   1.1348   46.956   14.690   51.804   22.340   43.264   19.498   6.8553   1.6494   6.2832   1.5590 0.5720840 2.269610 
1 1 1  -29    6   29 f   19.224   0.5981  369.679   21.601  395.245   38.224  357.683   26.182   19.650   0.9726   18.799   0.6964 0.8508034 1.196223 
1 1 1  -29    6   30 o   3.9668   0.9608   13.922   10.993 -14.6809   20.179   25.994   13.109   3.0331   1.4043   4.9004   1.3116 -1.867308 1.921582 
1 1 1  -29    6   31 o   9.7100   0.7784  103.427   13.784   81.826   23.519  114.729   17.012   8.8115   1.3346   10.608   0.8018 -1.797003 1.556893 
1 1 1  -29    6   32 o   7.7425   0.9139   64.741   12.518   62.353   22.745   65.778   14.993   7.4872   1.5691   7.9978   0.9373 -0.5105348 1.827731 
1 1 1  -29    6   33 o   12.226   0.6551  147.706   15.294  175.158   26.673  134.261   18.667   12.998   1.0261   11.455   0.8148 1.542727 1.310259 
1 1 1  -29    6   34 o   4.0182   0.9842   14.460   9.9194   24.468   15.251   7.1220   13.059   4.7279   1.4632   3.3085   1.3165 1.419377 1.968304 
1 1 1  -29    6   35 o   10.773   0.5986  118.385   12.791  141.954   19.095   99.205   17.226   11.748   0.8127   9.7978   0.8791 1.950047 1.197195 
1 1 1  -29    6   36 o   3.8570   0.9870   14.520   10.045   8.3583   15.352   19.133   13.283   3.5185   1.4180   4.1955   1.3734 -0.6770096 1.974033 
1 1 1  -29    6   37 o   10.717   0.5902  118.757   12.603  127.398   18.851  111.773   16.946   11.058   0.8523   10.375   0.8167 0.6833048 1.180428 
1 1 1  -29    6   38 o   5.4230   0.9214   33.222   9.9937   43.129   14.751   24.817   13.587   6.1953   1.2338   4.6506   1.3689 1.544739 1.842887 
1 1 1  -29    6   39 o   7.3722   0.8355   57.149   11.738   78.391   19.312   44.702   14.783   8.4667   1.1405   6.2777   1.2214 2.188933 1.671034 
1 1 1  -29    6   40 f   2.4063   0.8161 -14.3340   9.9599 -15.7025   18.793 -13.7994   11.745   2.7321   1.2934   2.0805   0.9954 0.6516175 1.632149 
1 1 1  -29    6   41 o   9.6764   0.7073   98.596   13.354  118.917   22.028   86.788   16.792   10.387   1.0603   8.9656   0.9365 1.421583 1.414653 
1 1 1  -29    7    1 o   26.444   0.5393  703.865   28.517  705.659   40.016  702.015   40.649   26.480   0.7556   26.408   0.7696 0.7160759E-01 1.078551 
1 1 1  -29    7    2 o   7.7121   0.8146   60.427   12.549   62.782   17.580   57.980   17.919   7.8689   1.1171   7.5554   1.1858 0.3135123 1.629118 
1 1 1  -29    7    3 o   5.6431   0.9987   33.615   11.623   21.275   16.251   46.538   16.630   4.6353   1.5192   6.6508   1.2968 -2.015570 1.997408 
1 1 1  -29    7    4 o   8.7087   0.7362   76.884   12.776   69.079   17.990   84.827   18.148   8.2571   1.0894   9.1603   0.9906 -0.9032402 1.472392 
1 1 1  -29    7    5 o   14.716   0.5538  218.227   16.287  224.232   22.788  211.956   23.287   14.926   0.7634   14.507   0.8026 0.4192629 1.107655 
1 1 1  -29    7    6 o   24.282   0.5249  593.214   25.492  602.778   36.147  583.752   35.955   24.477   0.7384   24.086   0.7464 0.3909779 1.049895 
1 1 1  -29    7    7 f   12.921   0.5773  168.334   14.902  176.827   21.038  159.782   21.111   13.251   0.7938   12.591   0.8383 0.6598845 1.154518 
1 1 1  -29    7    8 o   14.438   0.5487  209.885   15.843  212.596   22.341  207.142   22.471   14.533   0.7687   14.343   0.7833 0.1894436 1.097460 
1 1 1  -29    7    9 o   16.948   0.5382  288.788   18.231  298.415   26.326  279.917   25.272   17.218   0.7645   16.677   0.7577 0.5412350 1.076352 
1 1 1  -29    7   10 o   3.4397   1.0123   2.1931   11.295   7.5948   18.206  -1.1872   14.402   3.8519   1.5471   3.0275   1.3060 0.8243544 2.024613 
1 1 1  -29    7   11 o   21.536   0.5988  461.501   24.742  489.093   41.839  446.662   30.682   22.002   0.9508   21.071   0.7281 0.9314880 1.197538 
1 1 1  -29    7   12 o   12.115   0.6908  153.592   15.718  131.961   26.230  165.712   19.634   11.401   1.1503   12.830   0.7652 -1.428821 1.381567 
1 1 1  -29    7   13 o   16.844   0.6185  290.996   19.838  269.992   32.962  302.926   24.841   16.335   1.0089   17.353   0.7157 -1.018030 1.237021 
1 1 1  -29    7   14 o   3.8011   0.9604   5.3886   11.741 -22.8245   18.113   25.833   15.419   2.6291   1.2519   4.9731   1.4566 -2.344029 1.920701 
1 1 1  -29    7   15 o   11.926   0.7313  152.698   16.222  116.131   26.424  174.817   20.551   10.679   1.2372   13.174   0.7800 -2.495043 1.462556 
1 1 1  -29    7   16 o   15.686   0.6111  248.264   18.588  248.595   30.237  248.063   23.567   15.677   0.9644   15.695   0.7508 -0.1858044E-01 1.222179 
1 1 1  -29    7   17 o   12.791   0.6399  165.527   15.858  164.565   25.801  166.112   20.103   12.744   1.0123   12.837   0.7830 -0.9370518E-01 1.279769 
1 1 1  -29    7   18 o   3.4013   0.9969   3.5326   11.078   1.9837   16.648   4.7631   14.840   3.4091   1.4348   3.3936   1.3844 0.1547217E-01 1.993847 
1 1 1  -29    7   19 o   3.1783   0.9638  -0.3830   10.972  -2.6250   16.240   1.4997   14.882   3.1438   1.3713   3.2127   1.3546 -0.6891274E-01 1.927559 
1 1 1  -29    7   20 o   5.0831   1.0022   2.4496   11.697 -14.4022   13.150   66.308   25.598   2.3151   1.0917   7.8512   1.6809 -5.536052 2.004332 
1 1 1  -29    7   21 o   5.5291   1.1017   35.665   12.228   41.130   13.806   15.769   26.342   6.2590   1.1451   4.7992   1.8824 1.459746 2.203318 
1 1 1  -29    7   22 o   13.915   0.6694  192.421   17.713  184.204   21.689  208.877   30.693   13.504   0.8030   14.325   1.0713 -0.8204174 1.338877 
1 1 1  -29    7   23 o   8.4810   0.9764   73.033   16.562   73.033   16.562   0.0000   0.0000   8.4810   0.9764  ?   ?       ?      ? 
1 1 1  -29    7   24 o   19.630   1.0140  392.115   39.811  392.115   39.811   0.0000   0.0000   19.630   1.0140  ?   ?       ?      ? 
1 1 1  -29    7   25 o   12.715   1.1286  165.395   28.699  165.395   28.699   0.0000   0.0000   12.715   1.1286  ?   ?       ?      ? 
1 1 1  -29    7   26 o   8.6992   0.9204   77.268   15.919   89.026   24.003   68.034   21.270   9.2851   1.2925   8.1133   1.3108 1.171830 1.840898 
1 1 1  -29    7   27 o   8.6449   0.9934   80.090   16.508   68.739   24.188   89.988   22.586   7.9536   1.5762   9.3361   1.2096 -1.382471 1.986894 
1 1 1  -29    7   28 o   20.841   0.6882  445.245   28.562  432.636   42.041  456.055   38.925   20.542   1.0233   21.141   0.9206 -0.5983067 1.376461 
1 1 1  -29    7   29 o   10.900   0.6944  114.763   14.265  142.941   25.795  102.349   17.121   11.776   1.0953   10.023   0.8541 1.752508 1.388888 
1 1 1  -29    7   30 o   3.5753   1.0221   7.1369   11.291  -1.7347   19.551   11.576   13.830   3.4411   1.5026   3.7095   1.3860 -0.2684512 2.044237 
1 1 1  -29    7   31 o   6.4373   0.9514   38.581   11.726   69.080   20.987   24.737   14.139   8.1016   1.2952   4.7730   1.3940 3.328530 1.902859 
1 1 1  -29    7   32 o   4.4756   1.0823   20.537   11.288   18.087   19.868   21.705   13.717   4.4536   1.6618   4.4975   1.3870 -0.4394865E-01 2.164551 
1 1 1  -29    7   33 o   6.9094   0.9818   56.383   12.297   40.101   21.582   64.210   14.964   5.9331   1.7192   7.8857   0.9488 -1.952563 1.963643 
1 1 1  -29    7   34 o   11.079   0.5843  125.199   12.893  136.401   19.323  116.209   17.310   11.518   0.8389   10.640   0.8135 0.8778982 1.168531 
1 1 1  -29    7   35 o   10.034   0.6080  104.924   12.090   94.046   17.648  114.546   16.597   9.5130   0.9276   10.555   0.7862 -1.041987 1.215923 
1 1 1  -29    7   36 o   8.4723   0.6855   75.230   11.560   77.951   17.333   73.051   15.514   8.5927   1.0086   8.3518   0.9288 0.2408895 1.371095 
1 1 1  -29    7   37 o   5.2664   0.9578   31.970   10.162   29.231   14.995   34.296   13.819   5.0305   1.4254   5.5024   1.2799 -0.4718823 1.915696 
1 1 1  -29    7   38 o   5.8347   0.9184   38.841   10.380   39.536   15.699   38.302   13.835   5.8455   1.3672   5.8240   1.2266 0.2150536E-01 1.836742 
1 1 1  -29    7   39 o   5.7864   0.9969   35.580   11.382   59.817   19.431   22.918   14.044   7.1397   1.4108   4.4330   1.4088 2.706691 1.993768 
1 1 1  -29    7   40 o   3.4844   0.9812   4.1422   10.108   23.931   18.329  -4.5069   12.117   4.4942   1.6086   2.4747   1.1241 2.019465 1.962493 
1 1 1  -29    7   41 o   9.1517   0.7268   90.585   12.665   96.334   21.646   87.593   15.616   9.2492   1.1702   9.0542   0.8624 0.1949234 1.453621 
1 1 1  -29    8    1 o   6.0093   1.0220   38.415   12.120   38.681   16.660   38.117   17.663   6.0348   1.4064   5.9838   1.4833 0.5092573E-01 2.044041 
1 1 1  -29    8    2 o   12.277   0.6221  153.999   15.019  183.682   21.069  123.329   21.416   13.506   0.7799   11.047   0.9694 2.459767 1.244179 
1 1 1  -29    8    3 o   13.644   0.5817  187.689   15.864  193.658   22.332  181.609   22.540   13.865   0.8053   13.423   0.8396 0.4425173 1.163394 
1 1 1  -29    8    4 o   9.1122   0.7079   84.712   12.777   95.470   17.768   73.190   18.387   9.7252   0.9135   8.4992   1.0817 1.226008 1.415847 
1 1 1  -29    8    5 o   27.791   0.5379  777.445   29.897  763.580   42.264  791.332   42.296   27.542   0.7673   28.041   0.7542 -0.4991665 1.075884 
1 1 1  -29    8    6 o   9.6087   0.6840   93.646   13.030   78.830   18.274  108.970   18.585   8.8253   1.0353   10.392   0.8942 -1.566711 1.368032 
1 1 1  -29    8    7 o   15.864   0.5395  253.708   17.085  271.070   24.108  236.192   24.215   16.414   0.7344   15.314   0.7906 1.099708 1.079039 
1 1 1  -29    8    8 o   14.865   0.5435  222.398   16.157  218.636   22.677  226.277   23.027   14.737   0.7694   14.992   0.7679 -0.2554874 1.087061 
1 1 1  -29    8    9 o   22.258   0.6269  511.720   26.248  463.306   44.403  537.724   32.543   21.393   1.0378   23.124   0.7037 -1.730265 1.253860 
1 1 1  -29    8   10 o   8.7290   0.7976   76.233   13.407   81.265   22.503   73.464   16.693   8.9336   1.2594   8.5243   0.9791 0.4093647 1.595273 
1 1 1  -29    8   11 o   10.243   0.7577  109.357   14.714   95.833   24.227  117.260   18.521   9.7023   1.2485   10.783   0.8588 -1.080417 1.515381 
1 1 1  -29    8   12 o   21.338   0.6083  462.793   24.783  446.944   41.410  471.637   30.934   21.023   0.9849   21.653   0.7143 -0.6303596 1.216663 
1 1 1  -29    8   13 o   6.5724   0.9868   46.868   12.439   37.550   20.117   52.636   15.828   5.9409   1.6395   7.2039   1.0985 -1.263094 1.973545 
1 1 1  -29    8   14 o   16.344   0.6078  268.952   19.116  271.488   31.743  267.508   23.944   16.384   0.9687   16.303   0.7344 0.8164597E-01 1.215594 
1 1 1  -29    8   15 o   16.254   0.6185  271.882   19.244  247.622   31.423  286.442   24.344   15.638   1.0047   16.870   0.7215 -1.232159 1.236956 
1 1 1  -29    8   16 o   17.184   0.5939  291.683   19.999  328.880   32.340  268.649   25.449   18.041   0.8963   16.326   0.7794 1.714920 1.187765 
1 1 1  -29    8   17 o   14.533   0.7140  206.953   19.041  232.064   35.575  196.871   22.542   15.095   1.1783   13.971   0.8067 1.124422 1.428036 
1 1 1  -29    8   18 o   5.0644   1.2045   23.523   12.930   29.334   26.096   21.632   14.886   5.5239   1.9246   4.6048   1.4490 0.9190593 2.409041 
1 1 1  -29    8   19 o   20.389   0.7604  420.993   30.933  403.938   41.995  441.221   45.734   19.946   1.0527   20.832   1.0977 -0.8864594 1.520899 
1 1 1  -29    8   20 o   23.645   0.7478  570.438   35.223  600.985   48.596  536.629   51.125   24.335   0.9985   22.955   1.1136 1.380705 1.495670 
1 1 1  -29    8   21 o   12.387   0.8916  153.398   21.809  127.228   28.499  190.382   33.880   11.139   1.2793   13.635   1.2423 -2.496563 1.783234 
1 1 1  -29    8   22 o   3.6373   1.1073  -0.6059   14.627   6.2625   18.251 -12.9407   24.458   3.7623   1.5352   3.5122   1.5961 0.2500918 2.214517 
1 1 1  -29    8   23 o   13.368   1.1074  182.368   29.609  182.368   29.609   0.0000   0.0000   13.368   1.1074  ?   ?       ?      ? 
1 1 1  -29    8   24 o   22.048   1.0112  494.919   44.591  494.919   44.591   0.0000   0.0000   22.048   1.0112  ?   ?       ?      ? 
1 1 1  -29    8   25 o   16.841   1.0352  289.331   34.866  289.331   34.866   0.0000   0.0000   16.841   1.0352  ?   ?       ?      ? 
1 1 1  -29    8   26 o   6.5553   1.0439   47.055   13.199   49.687   17.150   43.231   20.671   6.8246   1.3040   6.2860   1.6304 0.5386643 2.087757 
1 1 1  -29    8   27 o   8.3409   0.8248   70.151   13.561   56.093   17.849   89.346   20.856   7.3645   1.2118   9.3172   1.1192 -1.952707 1.649573 
1 1 1  -29    8   28 o   6.4870   1.0272   46.481   12.915   50.457   17.069   41.157   19.754   6.8621   1.2911   6.1118   1.5980 0.7502899 2.054373 
1 1 1  -29    8   29 f   19.436   0.6898  386.716   26.784  399.762   39.009  375.081   36.842   19.739   0.9881   19.132   0.9628 0.6067905 1.379629 
1 1 1  -29    8   30 o   5.8339   0.9865   33.388   11.230   55.353   19.226   22.014   13.835   7.1284   1.3985   4.5394   1.3918 2.589021 1.973025 
1 1 1  -29    8   31 o   21.149   0.6082  464.009   24.012  439.876   41.686  475.992   29.374   20.639   1.0099   21.658   0.6781 -1.019537 1.216459 
1 1 1  -29    8   32 o   11.122   0.7149  130.372   14.677  121.505   25.834  134.597   17.835   10.760   1.2005   11.483   0.7766 -0.7234430 1.429773 
1 1 1  -29    8   33 o   8.6555   0.9051   90.653   13.183   54.648   22.204  110.253   16.383   6.9321   1.6291   10.379   0.7892 -3.446855 1.810235 
1 1 1  -29    8   34 o   4.3569   1.0146   20.244   10.203   20.244   15.395   20.245   13.625   4.3788   1.4797   4.3350   1.3887 0.4386234E-01 2.029299 
1 1 1  -29    8   35 o   4.2422   0.9734   19.685   9.7157   13.046   15.047   24.433   12.724   3.8099   1.4410   4.6744   1.3090 -0.8644915 1.946768 
1 1 1  -29    8   36 f   10.148   0.6195  106.909   12.501  124.062   18.334   92.008   17.088   10.922   0.8393   9.3735   0.9115 1.548472 1.239099 
1 1 1  -29    8   37 o   5.9991   0.9127   41.029   10.568   38.544   15.906   42.992   14.141   5.7781   1.3927   6.2202   1.1798 -0.4420686 1.825301 
1 1 1  -29    8   38 f   9.8758   0.6882  105.360   13.122   96.993   20.945  110.765   16.835   9.4600   1.1071   10.292   0.8179 -0.8317299 1.376409 
1 1 1  -29    8   39 o   3.9661   0.9290  -1.4483   10.843   43.462   19.091 -22.8356   13.175   5.9364   1.5801   1.9957   0.9776 3.940708 1.858066 
1 1 1  -29    8   40 f   6.5278   0.9341   49.441   11.452   53.443   18.844   47.097   14.420   6.6309   1.4604   6.4248   1.1652 0.2060962 1.868250 
1 1 1  -29    9    1 o   16.192   0.5631  264.049   18.202  242.706   25.442  286.429   26.053   15.519   0.8197   16.866   0.7723 -1.347281 1.126255 
1 1 1  -29    9    2 o   3.2874   0.9495  -0.0896   10.709 -12.2510   14.910   12.869   15.391   2.6063   1.2069   3.9685   1.4662 -1.362166 1.899022 
1 1 1  -29    9    3 o   2.3694   0.7954 -19.2698   10.306 -11.0785   14.736 -27.1135   14.419   2.6293   1.2113   2.1096   1.0312 0.5197728 1.590725 
1 1 1  -29    9    4 o   5.7948   1.0166   35.619   11.733   32.891   16.269   38.576   16.937   5.5660   1.4478   6.0235   1.4277 -0.4575186 2.033299 
1 1 1  -29    9    5 o   18.078   0.5310  329.756   19.146  352.691   26.834  305.971   27.326   18.725   0.7165   17.431   0.7839 1.294302 1.062002 
1 1 1  -29    9    6 o   13.211   0.6944  180.184   17.420  163.876   28.934  189.455   21.816   12.707   1.1385   13.714   0.7954 -1.007420 1.388824 
1 1 1  -29    9    7 o   13.818   0.6700  187.205   17.852  214.115   30.262  172.843   22.108   14.542   1.0405   13.093   0.8443 1.448922 1.339919 
1 1 1  -29    9    8 o   24.432   0.6160  594.524   28.840  628.674   48.880  576.286   35.721   24.935   0.9801   23.929   0.7464 1.006273 1.231978 
1 1 1  -29    9    9 o   20.865   0.6185  441.643   24.666  430.802   41.227  447.688   30.784   20.637   0.9989   21.094   0.7297 -0.4569263 1.237024 
1 1 1  -29    9   10 o   8.8587   0.8241   81.713   13.914   72.526   22.742   87.209   17.590   8.4272   1.3493   9.2902   0.9467 -0.8629217 1.648299 
1 1 1  -29    9   11 o   5.8334   1.0623   34.837   12.268   43.933   19.807   29.175   15.626   6.4128   1.5594   5.2540   1.4429 1.158846 2.124549 
1 1 1  -29    9   12 o   12.920   0.7008  175.705   16.995  147.043   28.144  192.156   21.322   12.028   1.1699   13.813   0.7718 -1.784860 1.401584 
1 1 1  -29    9   13 o   23.418   0.6388  538.214   27.922  597.393   50.474  512.118   33.517   24.282   1.0394   22.554   0.7431 1.727631 1.277645 
1 1 1  -29    9   14 f   11.837   0.7830  138.650   16.673  150.772   31.994  134.130   19.536   12.146   1.3171   11.529   0.8473 0.6166677 1.566077 
1 1 1  -29    9   15 o   24.269   0.6277  585.086   28.774  625.238   50.394  565.664   35.049   24.838   1.0145   23.699   0.7395 1.139006 1.255361 
1 1 1  -29    9   16 o   21.138   0.7216  449.884   30.504   0.0000   0.0000  449.884   30.504  ?   ?    21.138   0.7216      ?      ? 
1 1 1  -29    9   17 o   10.121   0.9327  103.635   18.880   0.0000   0.0000  103.635   18.880  ?   ?    10.121   0.9327      ?      ? 
1 1 1  -29    9   18 f   25.881   1.1056  681.163   57.229   0.0000   0.0000  681.163   57.229  ?   ?    25.881   1.1056      ?      ? 
1 1 1  -29    9   19 o   19.330   0.7650  379.573   29.458  374.215   39.802  386.063   43.804   19.193   1.0369   19.467   1.1251 -0.2744713 1.530012 
1 1 1  -29    9   20 o   15.625   0.7938  249.194   24.677  251.945   33.363  245.870   36.668   15.737   1.0600   15.514   1.1818 0.2230492 1.587573 
1 1 1  -29    9   21 o   10.826   0.9613  120.344   20.480  119.073   26.638  122.182   32.029   10.783   1.2352   10.869   1.4734 -0.8586788E-01 1.922696 
1 1 1  -29    9   22 o   22.408   0.6571  506.290   26.986  501.854   32.206  516.744   49.443   22.306   0.7219   22.509   1.0983 -0.2027721 1.314281 
1 1 1  -29    9   23 o   7.1125   1.0113   50.299   13.056   43.774   15.601   65.550   23.852   6.4243   1.2592   7.8007   1.5829 -1.376399 2.022691 
1 1 1  -29    9   24 o   8.5260   0.9756   73.965   16.635   73.965   16.635   0.0000   0.0000   8.5260   0.9756  ?   ?       ?      ? 
1 1 1  -29    9   25 o   6.3182   0.9946   43.559   12.196   47.837   15.490   36.581   19.781   6.8289   1.1341   5.8075   1.6342 1.021479 1.989164 
1 1 1  -29    9   26 o   28.106   0.6216  811.632   33.267  831.086   41.479  776.558   55.695   28.660   0.7237   27.551   1.0108 1.108599 1.243104 
1 1 1  -29    9   27 o   3.5771   1.0205   5.2426   11.343  -0.7158   14.901   13.453   17.492   3.0681   1.3260   4.0860   1.5517 -1.017910 2.041075 
1 1 1  -29    9   28 o   4.3796   1.0820   17.395   11.833   10.695   15.735   26.116   17.952   3.7883   1.4634   4.9709   1.5942 -1.182636 2.164006 
1 1 1  -29    9   29 o   4.0377   1.0148   8.9614   11.409  -5.0582   14.751   29.840   18.001   2.8391   1.2691   5.2363   1.5839 -2.397188 2.029582 
1 1 1  -29    9   30 o   3.7133   1.0094   10.717   10.732  -1.7530   19.565   16.083   12.835   3.4290   1.5001   3.9976   1.3511 -0.5685711 2.018900 
1 1 1  -29    9   31 o   11.633   0.6702  131.716   14.937  166.597   26.048  114.625   18.233   12.688   1.0264   10.577   0.8619 2.111053 1.340312 
1 1 1  -29    9   32 o   9.1448   0.7471   80.162   13.050  112.389   23.026   64.911   15.840   10.374   1.1098   7.9155   1.0006 2.458666 1.494219 
1 1 1  -29    9   33 o   12.741   0.6408  161.240   15.476  187.879   27.344  148.684   18.772   13.433   1.0178   12.049   0.7790 1.384098 1.281667 
1 1 1  -29    9   34 o   4.7199   1.0786   23.204   11.040   29.613   19.428   20.148   13.417   5.1276   1.6599   4.3123   1.3777 0.8152466 2.157182 
1 1 1  -29    9   35 o   6.4532   0.8654   46.683   10.749   37.889   15.981   53.949   14.527   5.7564   1.4013   7.1500   1.0158 -1.393566 1.730747 
1 1 1  -29    9   36 o   3.7179   0.9356   12.784   9.6670   0.2897   14.862   21.946   12.727   3.0220   1.3151   4.4139   1.3310 -1.391946 1.871148 
1 1 1  -29    9   37 o   3.5609   0.9585   11.253   9.4437   14.208   14.041   8.8131   12.761   3.7898   1.4004   3.3321   1.3091 0.4576786 1.916995 
1 1 1  -29    9   38 o   5.8185   1.0310   39.352   11.556   44.272   19.621   36.738   14.300   6.0028   1.6038   5.6343   1.2960 0.3685417 2.061988 
1 1 1  -29    9   39 o   7.2819   0.9094   66.396   11.897   41.131   19.083   82.457   15.215   5.7406   1.6015   8.8232   0.8622 -3.082664 1.818849 
1 1 1  -29    9   40 o   3.3630   0.9342   2.2841   11.699 -28.9678   18.574   22.835   15.062   2.3711   1.1614   4.3549   1.4637 -1.983758 1.868494 
1 1 1  -29   10    1 o   4.9681   1.1094   25.111   13.415   6.8435   21.601   36.579   17.115   4.0747   1.6672   5.8616   1.4642 -1.786986 2.218894 
1 1 1  -29   10    2 o   13.142   0.6994  172.986   17.772  181.286   29.431  168.223   22.296   13.370   1.1007   12.914   0.8633 0.4558105 1.398842 
1 1 1  -29   10    3 o   15.831   0.6707  256.066   20.314  243.241   33.630  263.434   25.489   15.490   1.0856   16.172   0.7881 -0.6822100 1.341444 
1 1 1  -29   10    4 o   8.9022   0.9199   86.098   14.763   69.170   24.521   95.722   18.490   8.0717   1.5755   9.7326   0.9499 -1.660904 1.839710 
1 1 1  -29   10    5 o   21.240   0.6271  452.559   25.475  464.517   43.060  446.121   31.598   21.427   1.0048   21.052   0.7505 0.3742599 1.254142 
1 1 1  -29   10    6 o   22.329   0.6256  496.475   26.788  526.382   45.358  480.457   33.195   22.812   0.9942   21.846   0.7598 0.9658489 1.251262 
1 1 1  -29   10    7 o   12.957   0.6773  161.827   16.964  200.770   28.855  141.256   20.972   14.083   1.0245   11.831   0.8863 2.252192 1.354654 
1 1 1  -29   10    8 o   29.172   0.6598  831.141   36.217  943.884   64.739  779.786   43.693   30.521   1.0606   27.824   0.7852 2.697271 1.319590 
1 1 1  -29   10    9 o   16.687   0.7078  271.434   21.267  305.789   41.086  258.860   24.857   17.343   1.1845   16.032   0.7752 1.310772 1.415663 
1 1 1  -29   10   10 o   20.750   0.6624  436.013   25.319  432.703   45.675  437.481   30.420   20.650   1.1059   20.849   0.7295 -0.1994038 1.324890 
1 1 1  -29   10   11 o   12.659   0.8076  161.526   20.446   0.0000   0.0000  161.526   20.446  ?   ?    12.659   0.8076      ?      ? 
1 1 1  -29   10   12 o   17.346   0.7315  302.915   25.377   0.0000   0.0000  302.915   25.377  ?   ?    17.346   0.7315      ?      ? 
1 1 1  -29   10   13 o   9.1815   0.9356   85.259   17.181   0.0000   0.0000   85.259   17.181  ?   ?    9.1815   0.9356      ?      ? 
1 1 1  -29   10   14 o   14.928   0.7620  224.556   22.749   0.0000   0.0000  224.556   22.749  ?   ?    14.928   0.7620      ?      ? 
1 1 1  -29   10   15 o   11.874   0.8059  142.210   19.138   0.0000   0.0000  142.210   19.138  ?   ?    11.874   0.8059      ?      ? 
1 1 1  -29   10   16 o   9.7557   0.9419   96.309   18.379   0.0000   0.0000   96.309   18.379  ?   ?    9.7557   0.9419      ?      ? 
1 1 1  -29   10   17 f   18.479   0.7242  343.967   26.765   0.0000   0.0000  343.967   26.765  ?   ?    18.479   0.7242      ?      ? 
1 1 1  -29   10   18 o   5.8682   1.2426   34.384   14.166   32.329   16.315   40.679   28.558   5.5016   1.4589   6.2348   2.0119 -0.7331519 2.485177 
1 1 1  -29   10   19 o   12.416   0.8102  158.339   17.964  159.691   21.169  154.862   33.955   12.568   0.8422   12.264   1.3844 0.3043442 1.620417 
1 1 1  -29   10   20 o   20.383   0.6687  418.703   25.011  414.743   29.872  427.988   45.744   20.279   0.7365   20.487   1.1164 -0.2086201 1.337481 
1 1 1  -29   10   21 o   8.2853   0.9793   62.209   14.839   45.430   17.559  104.139   27.757   6.5217   1.3887   10.049   1.3811 -3.527088 1.958571 
1 1 1  -29   10   22 o   14.241   0.7418  206.309   19.118  205.816   22.655  207.528   35.632   14.269   0.7939   14.214   1.2534 0.5483150E-01 1.483675 
1 1 1  -29   10   23 o   17.719   0.6458  308.971   20.986  295.114   24.857  343.366   39.161   17.097   0.7270   18.341   1.0676 -1.244015 1.291592 
1 1 1  -29   10   24 o   17.897   0.5937  327.044   20.326  333.006   25.433  316.503   33.817   18.162   0.7002   17.633   0.9589 0.5289688 1.187347 
1 1 1  -29   10   25 o   16.981   0.6226  307.213   19.707  339.881   24.684  249.777   32.730   18.345   0.6728   15.617   1.0479 2.727861 1.245268 
1 1 1  -29   10   26 o   4.7813   0.9373   15.067   11.549  -7.5834   14.813   50.173   18.442   2.7488   1.2464   6.8139   1.4001 -4.065061 1.874508 
1 1 1  -29   10   27 o   16.492   0.5947  268.419   19.062  243.581   23.845  312.403   31.731   15.491   0.7696   17.494   0.9069 -2.002345 1.189467 
1 1 1  -29   10   28 o   8.2314   0.9069   73.805   13.837   80.255   17.660   63.547   22.270   8.8394   0.9989   7.6234   1.5140 1.216066 1.813857 
1 1 1  -29   10   29 o   7.7219   0.8945   64.296   13.117   68.432   17.134   58.438   20.389   8.1365   1.0529   7.3072   1.4463 0.8293567 1.788954 
1 1 1  -29   10   30 o   3.5180   1.0608   1.7910   13.207   5.7320   18.976  -1.9109   18.392   3.7188   1.5461   3.3172   1.4528 0.4016078 2.121532 
1 1 1  -29   10   31 o   14.088   0.6508  206.473   17.109  197.858   29.787  210.714   20.901   13.791   1.0800   14.385   0.7265 -0.5946093 1.301571 
1 1 1  -29   10   32 o   3.3370   0.9900   4.0621   10.955  -3.1415   19.061   7.6158   13.388   3.3039   1.4617   3.3702   1.3355 -0.6633043E-01 1.979932 
1 1 1  -29   10   33 o   9.9623   0.7081  101.725   13.568  109.725   22.856   97.371   16.860   10.210   1.1193   9.7151   0.8677 0.4944267 1.416294 
1 1 1  -29   10   34 f   4.8741   0.9682   28.484   10.995   8.2532   18.375   39.768   13.723   3.7312   1.5335   6.0171   1.1825 -2.285832 1.936455 
1 1 1  -29   10   35 f   7.6198   0.7262   61.093   11.026   68.378   16.361   55.031   14.925   8.0368   1.0179   7.2027   1.0360 0.8341022 1.452379 
1 1 1  -29   10   36 o   3.2462   0.9598   4.5036   10.548   8.4094   14.629   0.2748   15.222   3.4442   1.3856   3.0482   1.3286 0.3959830 1.919653 
1 1 1  -29   10   37 o   8.5451   0.8461   83.447   13.419   62.435   20.027  100.565   18.077   7.3393   1.4157   9.7510   0.9269 -2.411660 1.692119 
1 1 1  -29   10   38 o   8.7405   0.7580   83.060   13.181   83.062   19.630   83.059   17.787   8.7031   1.1277   8.7778   1.0132 -0.7474995E-01 1.516011 
1 1 1  -29   10   39 o   9.6437   0.8701  107.373   16.215  124.325   21.813   86.435   24.242   10.688   1.0205   8.5998   1.4095 2.087704 1.740108 
1 1 1  -29   11    1 o   9.1717   0.8349   81.983   14.928  102.384   24.733   70.293   18.722   10.024   1.2336   8.3190   1.1253 1.705293 1.669760 
1 1 1  -29   11    2 o   15.382   0.6546  231.048   19.609  274.300   32.515  206.325   24.582   16.464   0.9875   14.299   0.8596 2.164484 1.309162 
1 1 1  -29   11    3 o   10.957   0.7708  123.784   16.110  114.803   26.647  128.958   20.224   10.613   1.2554   11.301   0.8948 -0.6877842 1.541630 
1 1 1  -29   11    4 o   20.417   0.6964  422.297   25.968  420.433   47.573  423.088   30.992   20.336   1.1697   20.498   0.7560 -0.1618938 1.392707 
1 1 1  -29   11    5 o   9.0793   0.9901   76.452   15.858  101.992   32.688   68.590   18.135   9.9372   1.6447   8.2214   1.1029 1.715790 1.980289 
1 1 1  -29   11    6 o   6.6490   1.1929   50.128   14.895   33.405   30.763   55.249   17.023   5.9247   2.0879   7.3734   1.1544 -1.448641 2.385784 
1 1 1  -29   11    7 o   5.2414   1.4320   29.071   15.437   0.0000   0.0000   29.071   15.437  ?   ?    5.2414   1.4320      ?      ? 
1 1 1  -29   11    8 f   8.0507   1.0549   65.705   16.985   0.0000   0.0000   65.705   16.985  ?   ?    8.0507   1.0549      ?      ? 
1 1 1  -29   11    9 o   10.777   0.8954  117.318   19.300   0.0000   0.0000  117.318   19.300  ?   ?    10.777   0.8954      ?      ? 
1 1 1  -29   11   10 o   21.040   0.7257  445.672   30.538   0.0000   0.0000  445.672   30.538  ?   ?    21.040   0.7257      ?      ? 
1 1 1  -29   11   11 o   21.075   0.7266  447.236   30.628   0.0000   0.0000  447.236   30.628  ?   ?    21.075   0.7266      ?      ? 
1 1 1  -29   11   12 o   19.411   0.7226  379.368   28.053   0.0000   0.0000  379.368   28.053  ?   ?    19.411   0.7226      ?      ? 
1 1 1  -29   11   13 o   7.2402   1.1073   53.273   16.034   0.0000   0.0000   53.273   16.034  ?   ?    7.2402   1.1073      ?      ? 
1 1 1  -29   11   14 o   14.481   0.7134  206.260   18.369  226.442   35.998  199.156   21.358   14.903   1.2077   14.058   0.7596 0.8453255 1.426751 
1 1 1  -29   11   15 o   16.815   0.6544  280.714   20.354  300.127   37.100  272.354   24.345   17.188   1.0793   16.442   0.7403 0.7461300 1.308791 
1 1 1  -29   11   16 o   20.594   0.6286  423.607   24.239  443.989   43.001  414.115   29.345   20.913   1.0281   20.274   0.7237 0.6393890 1.257260 
1 1 1  -29   11   17 o   19.233   0.6911  374.789   24.285  374.151   28.967  376.296   44.549   19.261   0.7520   19.204   1.1599 0.5667114E-01 1.382296 
1 1 1  -29   11   18 o   4.4305   1.2140   10.140   14.204   3.9844   16.732   26.023   26.875   3.5131   1.4554   5.3479   1.9434 -1.834737 2.427996 
1 1 1  -29   11   19 o   28.705   0.6841  847.324   35.996  865.078   43.301  807.607   64.764   29.286   0.7393   28.124   1.1514 1.161234 1.368299 
1 1 1  -29   11   20 o   5.6063   1.2320   32.806   14.263   33.627   16.657   30.552   27.613   5.5985   1.4692   5.6140   1.9782 -0.1546335E-01 2.464088 
1 1 1  -29   11   21 o   17.781   0.7092  333.111   22.362  348.137   26.508  296.020   41.647   18.577   0.7135   16.986   1.2259 1.591095 1.418444 
1 1 1  -29   11   22 o   18.794   0.6788  359.683   23.240  360.515   27.697  357.703   42.724   18.895   0.7329   18.693   1.1428 0.2026310 1.357611 
1 1 1  -29   11   23 o   8.9639   1.1078  103.133   15.538  119.375   17.997   55.581   30.794   10.854   0.8291   7.0740   2.0547 3.779758 2.215693 
1 1 1  -29   11   24 o   26.181   0.5022  692.869   26.291  690.078   36.733  695.799   37.644   26.130   0.7029   26.232   0.7175 -0.1022434 1.004444 
1 1 1  -29   11   25 o   12.656   0.6300  152.715   15.276  129.123   18.618  201.331   26.726   11.273   0.8258   14.040   0.9518 -2.767016 1.260070 
1 1 1  -29   11   26 o   11.639   0.6802  134.348   15.427  121.026   19.375  157.426   25.501   10.894   0.8892   12.384   1.0296 -1.489831 1.360462 
1 1 1  -29   11   27 o   6.4113   1.0135   44.093   12.475   40.657   16.062   49.316   19.805   6.1209   1.3485   6.7017   1.5134 -0.5808153 2.027005 
1 1 1  -29   11   28 o   16.119   0.6198  271.342   19.090  287.239   24.156  244.898   31.156   16.820   0.7181   15.418   1.0103 1.402084 1.239517 
1 1 1  -29   11   29 o   16.135   0.6249  273.712   19.019  290.183   23.739  244.194   31.780   16.903   0.7022   15.368   1.0340 1.534961 1.249889 
1 1 1  -29   11   30 o   8.8756   0.7929   81.935   13.480   81.513   16.814   82.695   22.555   8.8958   0.9451   8.8554   1.2735 0.4042149E-01 1.585848 
1 1 1  -29   11   31 o   8.9722   0.8481   91.535   13.360   68.483   22.456  104.165   16.622   7.8629   1.4824   10.082   0.8244 -2.218635 1.696164 
1 1 1  -29   11   32 o   14.740   0.6241  221.322   17.381  232.692   30.252  215.720   21.236   14.948   1.0119   14.532   0.7307 0.4167490 1.248104 
1 1 1  -29   11   33 o   7.5457   0.9565   63.155   13.681   59.348   21.730   65.656   17.609   7.2089   1.5530   7.8825   1.1170 -0.6735449 1.912946 
1 1 1  -29   11   34 o   6.0243   1.0743   41.679   12.724   45.245   20.306   39.374   16.326   6.1856   1.6216   5.8629   1.4097 0.3226690 2.148656 
1 1 1  -29   11   35 o   4.8500   1.1700   26.874   13.618   25.453   19.086   28.348   19.435   4.7492   1.6464   4.9508   1.6627 -0.2016106 2.339901 
1 1 1  -29   11   36 o   8.8383   0.7647   82.410   13.243   76.872   16.891   91.245   21.334   8.5075   0.9927   9.1692   1.1634 -0.6616888 1.529345 
1 1 1  -29   11   37 o   7.4255   1.0360   68.231   14.772   87.752   19.798   43.715   22.187   8.9804   1.1023   5.8706   1.7545 3.109801 2.072052 
1 1 1  -29   11   38 o   6.0036   1.1172   45.622   13.958   55.330   18.919   34.026   20.677   6.8176   1.4330   5.1896   1.7142 1.627928 2.234303 
1 1 1  -29   11   39 f   3.2255   0.9926  -0.0678   12.696   12.336   17.556 -13.6687   18.384   3.7233   1.5108   2.7277   1.2877 0.9955823 1.985119 
1 1 1  -29   12    1 o   10.755   0.7848  113.747   16.234  131.266   27.724  104.606   20.027   11.346   1.2217   10.163   0.9853 1.183227 1.569528 
1 1 1  -29   12    2 o   18.050   0.7775  328.388   28.067   0.0000   0.0000  328.388   28.067  ?   ?    18.050   0.7775      ?      ? 
1 1 1  -29   12    3 f   24.844   0.7561  621.805   37.568   0.0000   0.0000  621.805   37.568  ?   ?    24.844   0.7561      ?      ? 
1 1 1  -29   12    4 o   11.368   0.9174  130.649   20.859   0.0000   0.0000  130.649   20.859  ?   ?    11.368   0.9174      ?      ? 
1 1 1  -29   12    5 o   15.363   0.7855  237.922   24.136   0.0000   0.0000  237.922   24.136  ?   ?    15.363   0.7855      ?      ? 
1 1 1  -29   12    6 f   14.145   0.7976  201.725   22.563   0.0000   0.0000  201.725   22.563  ?   ?    14.145   0.7976      ?      ? 
1 1 1  -29   12    7 o   7.7878   1.1169   61.640   17.396   0.0000   0.0000   61.640   17.396  ?   ?    7.7878   1.1169      ?      ? 
1 1 1  -29   12    8 o   4.6643   1.4665   22.210   15.252   0.0000   0.0000   22.210   15.252  ?   ?    4.6643   1.4665      ?      ? 
1 1 1  -29   12    9 o   21.361   0.6380  443.236   25.461  511.480   46.297  413.647   30.484   22.459   1.0307   20.263   0.7522 2.196070 1.276011 
1 1 1  -29   12   10 o   25.163   0.6419  615.388   30.232  710.117   54.767  573.873   36.257   26.461   1.0349   23.864   0.7596 2.596207 1.283757 
1 1 1  -29   12   11 o   10.492   0.8823  105.741   16.264  126.606   33.067   99.082   18.680   11.089   1.4909   9.8956   0.9439 1.193765 1.764587 
1 1 1  -29   12   12 o   13.040   0.7323  163.288   17.462  195.430   33.249  151.046   20.519   13.847   1.2006   12.233   0.8387 1.613997 1.464553 
1 1 1  -29   12   13 o   5.3876   0.9843   36.464   13.179 -22.4909   28.824   52.046   14.818   3.6131   1.6748   7.1621   1.0345 -3.548976 1.968568 
1 1 1  -29   12   14 o   13.058   0.7301  169.612   17.397  181.628   32.474  164.775   20.603   13.338   1.2174   12.778   0.8062 0.5598459 1.460109 
1 1 1  -29   12   15 o   15.971   0.6859  255.188   19.751  266.657   37.411  250.755   23.256   16.170   1.1568   15.772   0.7373 0.3978710 1.371820 
1 1 1  -29   12   16 o   11.356   0.8285  141.024   17.062  159.338   21.096  106.393   29.009   12.555   0.8402   10.157   1.4281 2.398395 1.656923 
1 1 1  -29   12   17 o   19.178   0.6977  385.998   24.058  404.295   28.775  343.508   43.850   20.026   0.7184   18.330   1.1962 1.696537 1.395314 
1 1 1  -29   12   18 o   6.4200   1.1957   47.401   15.003   53.157   17.623   32.247   28.596   7.0950   1.2894   5.7449   2.0139 1.350100 2.391303 
1 1 1  -29   12   19 f   3.9864   1.0796   7.9997   14.095   23.338   16.515 -33.1240   27.043   4.7746   1.5288   3.1981   1.5247 1.576483 2.159212 
1 1 1  -29   12   20 o   15.760   0.6967  244.981   20.234  233.711   24.050  272.290   37.437   15.205   0.7909   16.315   1.1473 -1.110072 1.393485 
1 1 1  -29   12   21 o   8.0188   1.0538   61.491   15.096   50.699   17.745   89.764   28.722   6.9016   1.3338   9.1360   1.6318 -2.234383 2.107568 
1 1 1  -29   12   22 o   14.314   0.8045  228.572   19.785  252.315   23.519  171.083   36.597   15.799   0.7443   12.828   1.4264 2.971151 1.608925 
1 1 1  -29   12   23 o   27.604   0.5108  770.964   28.185  787.507   39.513  753.826   40.217   27.912   0.7078   27.296   0.7367 0.6155758 1.021615 
1 1 1  -29   12   24 o   13.168   0.5570  177.425   14.528  200.242   20.231  153.127   20.877   14.066   0.7192   12.271   0.8507 1.794925 1.113925 
1 1 1  -29   12   25 o   8.0860   0.7009   66.943   11.331   69.710   16.219   64.305   15.836   8.2508   0.9829   7.9213   0.9996 0.3294992 1.401864 
1 1 1  -29   12   26 o   5.0092   1.1087   25.052   12.135   19.074   15.297   35.202   19.933   4.3568   1.4750   5.6615   1.6556 -1.304706 2.217393 
1 1 1  -29   12   27 o   4.1231   1.1193   13.126   13.247   5.7190   19.816   19.109   17.811   3.7964   1.5793   4.4497   1.5865 -0.6533165 2.238563 
1 1 1  -29   12   28 o   15.022   0.7229  232.986   21.703  235.651   31.357  230.536   30.069   15.097   1.0385   14.948   1.0058 0.1495390 1.445753 
1 1 1  -29   12   29 o   12.517   0.7520  162.361   18.782  165.013   27.586  160.068   25.644   12.599   1.0948   12.435   1.0311 0.1634169 1.503908 
1 1 1  -29   12   30 o   15.287   0.6383  248.046   18.545  269.802   23.556  212.577   30.076   16.274   0.7237   14.300   1.0516 1.973895 1.276577 
1 1 1  -29   12   31 o   9.4429   0.7661   94.513   14.053   99.432   18.179   87.209   22.154   9.8080   0.9267   9.0777   1.2203 0.7302952 1.532274 
1 1 1  -29   12   32 o   5.6110   1.1202   35.991   13.241   41.872   18.735   30.122   18.716   6.0544   1.5428   5.1676   1.6245 0.8867822 2.240334 
1 1 1  -29   12   33 f   10.633   0.8226  120.873   17.475  127.849   24.874  114.074   24.556   10.952   1.1356   10.314   1.1905 0.6383133 1.645196 
1 1 1  -29   12   34 o   9.2277   0.8650   92.244   15.949   87.906   21.993   97.056   23.162   9.0002   1.2218   9.4551   1.2249 -0.4549170 1.730045 
1 1 1  -29   12   35 o   6.5879   1.0912   50.819   14.142   43.824   19.252   59.018   20.843   6.0692   1.5731   7.1066   1.5128 -1.037456 2.182479 
1 1 1  -29   12   36 o   5.8297   1.1465   41.346   13.884   36.821   19.144   46.367   20.165   5.4928   1.6271   6.1666   1.6156 -0.6738415 2.292948 
1 1 1  -29   12   37 o   8.3887   0.7889   77.639   13.036   72.598   19.743   81.537   17.358   8.0720   1.2229   8.7054   0.9970 -0.6334305 1.577817 
1 1 1  -29   12   38 o   10.984   0.6753  128.880   14.736  151.299   21.914  110.373   19.910   11.875   0.9227   10.094   0.9863 1.781256 1.350585 
1 1 1  -29   13    1 f   35.685   0.8274  1285.11   59.053   0.0000   0.0000  1285.11   59.053  ?   ?    35.685   0.8274      ?      ? 
1 1 1  -29   13    2 o   5.0848   1.5316   26.970   16.858   0.0000   0.0000   26.970   16.858  ?   ?    5.0848   1.5316      ?      ? 
1 1 1  -29   13    3 o   5.6889   1.4781   34.526   16.970   0.0000   0.0000   34.526   16.970  ?   ?    5.6889   1.4781      ?      ? 
1 1 1  -29   13    4 o   26.517   0.7662  708.645   40.637   0.0000   0.0000  708.645   40.637  ?   ?    26.517   0.7662      ?      ? 
1 1 1  -29   13    5 o   19.855   0.6979  392.736   24.915  414.545   47.527  384.472   29.258   20.175   1.1778   19.535   0.7488 0.6399727 1.395736 
1 1 1  -29   13    6 o   17.959   0.7096  320.269   23.033  342.364   43.696  311.767   27.104   18.331   1.1919   17.588   0.7705 0.7431335 1.419255 
1 1 1  -29   13    7 o   20.301   0.6646  394.396   24.903  476.100   46.712  361.954   29.435   21.653   1.0787   18.949   0.7767 2.703489 1.329191 
1 1 1  -29   13    8 o   26.277   0.6617  683.421   32.449  740.662   58.363  657.809   39.039   27.005   1.0806   25.548   0.7640 1.456833 1.323406 
1 1 1  -29   13    9 o   24.448   0.6504  598.911   29.664  620.137   52.830  589.138   35.848   24.713   1.0689   24.183   0.7412 0.5302315 1.300704 
1 1 1  -29   13   10 f   10.171   0.9156  103.099   15.804  111.064   33.027  100.733   17.998   10.361   1.5939   9.9814   0.9016 0.3792076 1.831197 
1 1 1  -29   13   11 f   12.855   0.7361  155.506   17.420  199.744   33.162  138.647   20.472   13.997   1.1846   11.713   0.8739 2.284258 1.472103 
1 1 1  -29   13   12 o   11.131   0.8332  118.814   16.468  143.228   32.970  110.698   19.009   11.803   1.3967   10.459   0.9087 1.343679 1.666311 
1 1 1  -29   13   13 o   11.832   0.7931  145.894   16.478  135.571   31.543  149.768   19.324   11.483   1.3735   12.181   0.7932 -0.6981430 1.586118 
1 1 1  -29   13   14 o   4.5831   1.1713   19.461   12.653   6.5049   28.076   22.763   14.173   4.4942   1.8755   4.6719   1.4037 -0.1777544 2.342649 
1 1 1  -29   13   15 o   5.4822   1.1611   26.964   14.425   11.773   18.378   51.341   23.281   4.0840   1.5804   6.8805   1.7014 -2.796508 2.322181 
1 1 1  -29   13   16 o   15.136   0.6874  228.163   19.591  219.949   23.778  245.529   34.572   14.755   0.8058   15.517   1.1140 -0.7624893 1.374849 
1 1 1  -29   13   17 o   11.655   0.7515  137.130   16.817  134.096   20.928  142.660   28.254   11.503   0.9097   11.807   1.1965 -0.3043509 1.503057 
1 1 1  -29   13   18 o   10.554   0.8594  105.975   16.694   94.603   19.622  135.784   31.769   9.6419   1.0175   11.467   1.3852 -1.825141 1.718779 
1 1 1  -29   13   19 o   7.8813   1.1078   66.581   15.212   67.323   17.767   64.543   29.439   8.1194   1.0941   7.6432   1.9265 0.4761291 2.215503 
1 1 1  -29   13   20 f   19.367   0.6654  379.395   23.446  376.811   27.852  385.681   43.439   19.319   0.7208   19.415   1.1187 -0.9630775E-01 1.330812 
1 1 1  -29   13   21 o   13.549   0.7795  195.433   18.738  205.494   22.271  171.054   34.668   14.249   0.7815   12.850   1.3490 1.399675 1.559012 
1 1 1  -29   13   22 o   23.349   0.5084  551.451   23.736  565.948   33.552  536.929   33.582   23.660   0.7091   23.038   0.7288 0.6216621 1.016841 
1 1 1  -29   13   23 o   12.548   0.5645  159.594   14.156  151.767   19.628  168.079   20.436   12.227   0.8027   12.869   0.7940 -0.6423788 1.129021 
1 1 1  -29   13   24 o   4.4630   0.9998   20.213   10.167   14.589   13.899   26.688   14.912   3.9513   1.4023   4.9748   1.4255 -1.023531 1.999579 
1 1 1  -29   13   25 o   10.176   0.6426  105.751   13.046  105.238   17.818  106.344   19.153   10.157   0.8772   10.195   0.9393 -0.3848076E-01 1.285182 
1 1 1  -29   13   26 o   16.164   0.6291  272.497   19.418  287.166   24.514  247.792   31.814   16.818   0.7288   15.509   1.0256 1.309118 1.258191 
1 1 1  -29   13   27 o   6.5600   0.9867   44.125   14.431   88.654   21.682   8.7126   19.336   9.2186   1.1760   3.9014   1.5847 5.317263 1.973357 
1 1 1  -29   13   28 o   10.182   0.8603  121.519   14.941  148.355   18.843   76.067   24.522   12.060   0.7812   8.3032   1.5331 3.757090 1.720687 
1 1 1  -29   13   29 o   11.026   0.7062  127.538   14.794  131.799   18.469  119.909   24.713   11.349   0.8137   10.702   1.1546 0.6467962 1.412494 
1 1 1  -29   13   30 o   13.812   0.6340  194.553   16.830  189.182   20.954  204.317   28.252   13.601   0.7703   14.024   1.0073 -0.4234190 1.268066 
1 1 1  -29   13   31 o   5.2088   1.0879   28.548   11.969   21.272   15.094   40.871   19.644   4.4506   1.4644   5.9671   1.6092 -1.516543 2.175728 
1 1 1  -29   13   32 o   19.506   0.6926  397.769   27.005  410.999   38.940  385.510   37.483   19.815   0.9826   19.197   0.9763 0.6188164 1.385129 
1 1 1  -29   13   33 o   6.2668   1.0163   43.703   13.999   75.553   20.632   16.530   19.057   8.3410   1.2368   4.1927   1.6130 4.148306 2.032590 
1 1 1  -29   13   34 o   3.2448   0.9807   0.1264   11.461   11.251   17.707  -7.8936   15.035   3.8068   1.5269   2.6828   1.2313 1.124005 1.961457 
1 1 1  -29   13   35 o   11.974   0.8091  157.044   17.450  151.307   32.059  159.459   20.802   11.602   1.3817   12.346   0.8425 -0.7444439 1.618239 
1 1 1  -29   13   36 o   7.7113   1.1304   69.075   15.176   77.504   30.072   66.195   17.579   7.6471   1.9578   7.7755   1.1304 -0.1283436 2.260719 
1 1 1  -29   13   37 o   3.8608   1.0109   14.100   11.632  -2.7711   18.347   25.439   15.042   3.1130   1.4016   4.6086   1.4573 -1.495615 2.021890 
1 1 1  -29   13   38 o   3.7021   1.0012   12.256   11.509  -3.6840   18.042   23.192   14.945   3.0231   1.3726   4.3812   1.4578 -1.358170 2.002349 
1 1 1  -29   14    1 o   16.868   0.6681  286.816   21.522  292.975   36.454  283.520   26.666   16.975   1.0737   16.761   0.7955 0.2139111 1.336294 
1 1 1  -29   14    2 f   6.5360   1.1215   44.281   14.040   52.556   23.680   39.795   17.434   6.9722   1.7110   6.0997   1.4503 0.8725061 2.242952 
1 1 1  -29   14    3 o   24.117   0.6487  594.647   29.707  568.464   50.059  608.881   36.909   23.656   1.0580   24.578   0.7509 -0.9215298 1.297391 
1 1 1  -29   14    4 o   15.449   0.7334  222.419   20.720  292.671   40.088  196.810   24.204   16.942   1.1831   13.956   0.8672 2.986669 1.466849 
1 1 1  -29   14    5 o   27.995   0.6673  758.995   35.043  893.186   63.436  700.059   42.040   29.649   1.0698   26.341   0.7980 3.308029 1.334608 
1 1 1  -29   14    6 o   22.406   0.6589  482.274   27.488  579.504   50.687  441.765   32.716   23.884   1.0611   20.928   0.7816 2.955906 1.317899 
1 1 1  -29   14    7 f   8.5723   1.0973   71.799   15.719   88.585   33.218   66.955   17.844   9.0314   1.8993   8.1131   1.0997 0.9182959 2.194649 
1 1 1  -29   14    8 o   19.999   0.6691  403.720   24.519  408.631   44.847  401.626   29.283   20.034   1.1193   19.963   0.7334 0.7102776E-01 1.338168 
1 1 1  -29   14    9 o   9.6887   0.9212   87.284   15.501  115.045   32.670   79.219   17.610   10.541   1.5496   8.8361   0.9965 1.705058 1.842370 
1 1 1  -29   14   10 o   5.7021   1.2217   32.989   13.640   35.365   27.911   32.243   15.635   5.9104   1.9925   5.4939   1.4145 0.4165535 2.443477 
1 1 1  -29   14   11 o   15.558   0.6857  224.217   19.616  301.535   37.681  195.472   22.975   17.208   1.0949   13.909   0.8259 3.298947 1.371461 
1 1 1  -29   14   12 o   8.3315   1.0767   74.590   14.820   70.400   30.303   75.907   16.990   8.0150   1.9163   8.6480   0.9823 -0.6329308 2.153420 
1 1 1  -29   14   13 o   13.062   0.7357  171.354   17.460  178.765   32.632  168.381   20.668   13.213   1.2348   12.912   0.8004 0.3018885 1.471489 
1 1 1  -29   14   14 o   14.754   0.8424  222.162   24.834  234.758   36.021  210.751   34.285   15.153   1.1886   14.355   1.1942 0.7971382 1.684864 
1 1 1  -29   14   15 o   8.9388   1.0203   92.040   16.157  112.785   20.590   58.791   26.067   10.538   0.9769   7.3392   1.7915 3.199288 2.040574 
1 1 1  -29   14   16 o   4.4384   1.1034   12.845   12.685   1.0295   15.953   33.156   20.917   3.2818   1.3941   5.5951   1.7106 -2.313248 2.206756 
1 1 1  -29   14   17 o   7.7245   1.0478   66.595   14.810   74.041   18.326   52.577   25.144   8.5191   1.0756   6.9300   1.7985 1.589060 2.095619 
1 1 1  -29   14   18 o   6.8941   1.1407   46.706   14.409   38.878   17.053   66.241   26.939   6.0085   1.4382   7.7797   1.7711 -1.771128 2.281488 
1 1 1  -29   14   19 o   19.293   0.6814  380.088   23.875  381.951   28.413  375.613   44.041   19.445   0.7306   19.142   1.1504 0.3036537 1.362776 
1 1 1  -29   14   20 o   15.628   0.6959  239.833   20.021  226.377   23.733  273.041   37.283   14.950   0.7938   16.307   1.1432 -1.357361 1.391727 
1 1 1  -29   14   21 o   11.521   0.6354  135.172   14.615  135.910   20.116  134.348   21.271   11.560   0.8700   11.481   0.9263 0.7939816E-01 1.270842 
1 1 1  -29   14   22 o   7.2574   0.8760   56.863   12.096   67.680   16.504   44.307   17.781   8.1275   1.0153   6.3873   1.4278 1.740210 1.751965 
1 1 1  -29   14   23 o   14.044   0.5450  199.904   15.270  196.468   20.789  203.931   22.504   13.920   0.7467   14.169   0.7942 -0.2490978 1.090097 
1 1 1  -29   14   24 o   3.6026   0.9490   6.6636   10.946   21.052   13.913 -16.7160   17.735   4.4731   1.3997   2.7322   1.2820 1.740845 1.898063 
1 1 1  -29   14   25 o   10.312   0.7870  121.180   14.336  142.187   17.739   81.622   24.343   11.829   0.7498   8.7949   1.3839 3.033771 1.573984 
1 1 1  -29   14   26 o   5.6665   0.9454   37.196   12.550   60.290   16.398   4.5396   19.499   7.6283   1.0748   3.7047   1.5557 3.923592 1.890891 
1 1 1  -29   14   27 f   11.243   0.6898  129.396   15.017  126.631   18.921  134.103   24.686   11.123   0.8506   11.364   1.0862 -0.2410688 1.379607 
1 1 1  -29   14   28 o   8.3921   0.8253   71.910   13.430   66.540   16.788   81.459   22.384   8.0048   1.0486   8.7795   1.2748 -0.7747087 1.650691 
1 1 1  -29   14   29 o   5.9959   1.0565   41.362   12.464   45.068   15.709   35.062   20.480   6.4249   1.2675   5.5670   1.6906 0.8578477 2.113023 
1 1 1  -29   14   30 o   2.9253   0.9298  -5.0579   11.144  -4.4466   14.323  -5.9956   17.740   2.7898   1.2486   3.0608   1.3781 -0.2710137 1.859586 
1 1 1  -29   14   31 o   4.4267   1.0914   20.000   11.499   17.821   14.358   23.898   19.203   4.1375   1.4283   4.7159   1.6505 -0.5783353 2.182742 
1 1 1  -29   14   32 o   13.502   0.6519  194.222   16.856  204.365   21.377  177.550   27.407   14.074   0.7595   12.931   1.0598 1.142973 1.303781 
1 1 1  -29   14   33 o   9.3302   0.7986   93.509   14.486   93.481   23.288   93.527   18.501   9.2509   1.2587   9.4096   0.9831 -0.1586542 1.597103 
1 1 1  -29   14   34 o   9.5052   0.7845   97.225   14.526   97.856   23.277   96.822   18.589   9.4511   1.2314   9.5593   0.9723 -0.1081734 1.569016 
1 1 1  -29   14   35 o   9.2889   0.9019   91.460   15.237  108.985   28.995   84.774   17.909   9.6891   1.4963   8.8888   1.0074 0.8002577 1.803806 
1 1 1  -29   14   36 o   3.3801   1.0687   1.2954   13.013  -3.3563   27.145   2.6833   14.827   3.6777   1.6752   3.0825   1.3274 0.5952754 2.137367 
1 1 1  -29   14   37 o   5.3028   1.0712   35.853   12.218   27.623   18.696   41.987   16.141   4.7075   1.6296   5.8982   1.3909 -1.190743 2.142492 
1 1 1  -29   15    1 o   8.4597   0.9792   77.260   15.086   67.315   25.391   82.687   18.755   7.9018   1.6595   9.0176   1.0399 -1.115778 1.958381 
1 1 1  -29   15    2 o   21.003   0.6459  445.157   25.764  452.278   44.089  441.465   31.748   21.089   1.0453   20.918   0.7589 0.1710567 1.291729 
1 1 1  -29   15    3 o   6.0162   1.1026   40.272   13.411   30.080   21.755   46.519   17.032   5.4131   1.7569   6.6193   1.3326 -1.206258 2.205130 
1 1 1  -29   15    4 o   11.767   0.8353  132.867   17.693  161.542   34.696  122.789   20.569   12.526   1.3849   11.007   0.9343 1.518867 1.670633 
1 1 1  -29   15    5 o   6.6172   1.2444   33.528   14.977   81.531   32.836   20.918   16.830   8.6253   1.9493   4.6091   1.5472 4.016214 2.488735 
1 1 1  -29   15    6 o   25.036   0.6625  614.646   30.954  692.776   56.132  580.506   37.105   26.089   1.0758   23.983   0.7736 2.105423 1.325050 
1 1 1  -29   15    7 o   6.3339   1.0882   53.365   14.701  -0.3770   31.403   68.449   16.637   4.4593   1.9261   8.2084   1.0134 -3.749066 2.176405 
1 1 1  -29   15    8 o   16.379   0.7030  260.461   20.819  300.627   40.128  245.668   24.353   17.157   1.1694   15.600   0.7805 1.556958 1.405997 
1 1 1  -29   15    9 o   10.365   0.8632  105.626   16.089  119.946   31.155  100.419   18.787   10.777   1.4454   9.9519   0.9439 0.8255777 1.726305 
1 1 1  -29   15   10 o   17.418   0.6731  292.975   21.546  345.367   40.549  272.364   25.433   18.409   1.1013   16.426   0.7742 1.983076 1.346194 
1 1 1  -29   15   11 o   12.270   0.7874  146.816   17.208  168.562   33.939  139.291   19.965   12.806   1.3252   11.735   0.8507 1.070878 1.574705 
1 1 1  -29   15   12 o   6.9149   1.1607   44.673   13.970   68.327   29.167   37.631   15.914   7.8975   1.8747   5.9322   1.3691 1.965394 2.321389 
1 1 1  -29   15   13 o   3.9765   1.1742   1.3485   16.650 -20.4020   26.502   15.532   21.401   3.4642   1.6058   4.4889   1.7135 -1.024690 2.348394 
1 1 1  -29   15   14 o   13.954   0.7139  192.797   19.171  179.758   23.714  217.396   32.572   13.318   0.8903   14.591   1.1162 -1.272724 1.427744 
1 1 1  -29   15   15 o   9.7607   0.8687   98.030   16.554   98.962   21.296   96.608   26.313   9.8477   1.0813   9.6736   1.3600 0.1740971 1.737479 
1 1 1  -29   15   16 o   9.9930   0.8190  102.408   15.678  102.748   19.581  101.800   26.167   10.051   0.9741   9.9353   1.3169 0.1154528 1.637987 
1 1 1  -29   15   17 o   9.7733   1.1705  120.857   17.213  135.624   19.628   71.673   35.820   11.568   0.8483   7.9785   2.1819 3.589525 2.341053 
1 1 1  -29   15   18 o   5.7480   1.2243   38.543   14.616   44.489   16.225   12.947   33.665   6.4556   1.3016   5.0403   2.0740 1.415264 2.448616 
1 1 1  -29   15   19 o   3.0355   1.0539 -22.9150   13.439 -20.5308   14.429 -38.5221   36.916   2.2672   1.0897   3.8038   1.8043 -1.536610 2.107820 
1 1 1  -29   15   20 o   3.0168   1.3152  -1.8635   14.922  -1.8635   14.922   0.0000   0.0000   3.0168   1.3152  ?   ?       ?      ? 
1 1 1  -29   15   21 o   18.784   0.5983  358.141   21.782  355.556   27.559  362.444   35.558   18.733   0.7355   18.835   0.9439 -0.1016083 1.196692 
1 1 1  -29   15   22 o   9.7899   0.7687  101.178   14.482  109.811   18.663   88.116   22.957   10.373   0.8996   9.2069   1.2467 1.166019 1.537417 
1 1 1  -29   15   23 o   12.422   0.6502  159.277   15.491  163.321   19.493  152.344   25.522   12.680   0.7687   12.165   1.0490 0.5149975 1.300491 
1 1 1  -29   15   24 o   4.7411   1.0697   24.372   11.498   28.340   14.219   16.873   19.545   5.0961   1.3668   4.3860   1.6459 0.7100797 2.139454 
1 1 1  -29   15   25 o   3.2650   0.9321   3.7082   10.286   13.092   12.822 -13.2399   17.231   3.7510   1.3452   2.7791   1.2906 0.9719670 1.864138 
1 1 1  -29   15   26 o   8.8971   0.7079   81.925   12.522   83.494   16.930   80.030   18.608   9.0082   0.9397   8.7860   1.0589 0.2221518 1.415755 
1 1 1  -29   15   27 o   13.246   0.6367  178.378   16.284  172.685   20.380  188.428   27.078   13.002   0.7837   13.491   1.0036 -0.4891510 1.273348 
1 1 1  -29   15   28 o   2.8902   0.9165  -5.4162   10.749  -7.7232   13.883  -1.9635   16.984   2.6110   1.1927   3.1695   1.3919 -0.5584929 1.832955 
1 1 1  -29   15   29 o   13.537   0.6707  196.879   17.038  213.703   21.358  167.444   28.252   14.456   0.7387   12.617   1.1196 1.839276 1.341334 
1 1 1  -29   15   30 o   8.2055   0.7960   67.094   12.663   54.023   15.754   90.964   21.289   7.1522   1.1013   9.2588   1.1496 -2.106555 1.592031 
1 1 1  -29   15   31 o   6.3940   0.9927   47.095   12.379   51.497   16.004   40.539   19.532   6.9296   1.1547   5.8583   1.6150 1.071270 1.985373 
1 1 1  -29   15   32 o   11.598   0.6935  144.064   15.257  149.363   19.058  134.609   25.458   12.005   0.7938   11.191   1.1374 0.8135738 1.386992 
1 1 1  -29   15   33 o   2.4201   0.8059 -27.1609   10.287   2.8295   16.301 -47.0071   13.261   3.2564   1.3969   1.5838   0.8039 1.672603 1.611704 
1 1 1  -29   15   34 o   8.0416   1.0980   82.241   15.186   62.957   28.457   89.920   17.957   6.9030   1.9663   9.1803   0.9780 -2.277305 2.196073 
1 1 1  -29   15   35 o   4.2316   1.1982   15.272   13.478   26.294   27.713   11.857   15.425   4.8164   1.9174   3.6468   1.4372 1.169664 2.396300 
1 1 1  -29   15   36 o   3.4833   1.0548   6.6499   12.754  -5.3214   24.394   11.153   14.962   3.4208   1.5694   3.5457   1.4097 -0.1249075 2.109585 
1 1 1  -29   16    1 o   22.008   0.6443  484.092   27.189  514.768   46.053  467.679   33.687   22.497   1.0235   21.519   0.7827 0.9784393 1.288529 
1 1 1  -29   16    2 o   4.5847   1.1596   19.056   13.073   19.142   21.975   19.010   16.264   4.7298   1.7510   4.4395   1.5208 0.2902765 2.319275 
1 1 1  -29   16    3 o   10.151   0.8222  107.675   15.774   97.429   26.374  113.382   19.683   9.7278   1.3556   10.575   0.9307 -0.8468342 1.644322 
1 1 1  -29   16    4 o   19.584   0.6839  382.102   24.650  407.777   45.308  371.307   29.379   19.988   1.1333   19.179   0.7659 0.8092403 1.367872 
1 1 1  -29   16    5 o   19.898   0.6768  379.748   24.820  459.064   46.688  348.503   29.303   21.221   1.1001   18.576   0.7888 2.644983 1.353604 
1 1 1  -29   16    6 o   5.9094   1.2811   27.760   14.461   59.616   31.553   19.289   16.271   7.3576   2.0617   4.4612   1.5212 2.896392 2.562139 
1 1 1  -29   16    7 o   15.942   0.7343  255.831   20.959  264.841   40.044  252.432   24.597   16.074   1.2456   15.811   0.7778 0.2626963 1.468553 
1 1 1  -29   16    8 o   15.737   0.7151  241.579   20.428  276.378   39.042  228.461   23.971   16.437   1.1876   15.037   0.7971 1.399560 1.430291 
1 1 1  -29   16    9 o   8.5553   1.0686   75.315   15.282   81.086   31.333   73.514   17.505   8.6106   1.8727   8.5001   1.0297 0.1104765 2.137149 
1 1 1  -29   16   10 o   7.9586   1.1336   85.324   15.160   34.008   30.996  101.459   17.381   5.9075   2.0943   10.010   0.8682 -4.102258 2.267142 
1 1 1  -29   16   11 o   11.590   0.8070  130.721   16.602  151.942   33.000  123.530   19.210   12.137   1.3595   11.043   0.8698 1.093195 1.613940 
1 1 1  -29   16   12 o   20.664   0.7172  428.044   26.974  418.909   31.942  450.753   50.363   20.358   0.7845   20.969   1.2009 -0.6108093 1.434417 
1 1 1  -29   16   13 o   20.435   0.7317  421.364   27.052  415.736   31.965  435.566   50.781   20.278   0.7882   20.593   1.2330 -0.3154469 1.463371 
1 1 1  -29   16   14 o   9.3937   1.1731   94.468   18.484   94.796   21.341   93.482   36.984   9.6290   1.1081   9.1585   2.0680 0.4704161 2.346207 
1 1 1  -29   16   15 o   7.3195   1.2970   49.141   16.977   38.169   19.425   84.622   34.932   5.9336   1.6002   8.7055   2.0417 -2.771887 2.594026 
1 1 1  -29   16   16 o   15.255   0.7792  235.517   23.772  235.517   23.772   0.0000   0.0000   15.255   0.7792  ?   ?       ?      ? 
1 1 1  -29   16   17 o   3.0535   1.3432  -3.2712   15.874  -3.2712   15.874   0.0000   0.0000   3.0535   1.3432  ?   ?       ?      ? 
1 1 1  -29   16   18 o   10.900   0.9067  121.040   19.766  121.040   19.766   0.0000   0.0000   10.900   0.9067  ?   ?       ?      ? 
1 1 1  -29   16   19 o   8.5387   1.0430   74.806   17.811   74.806   17.811   0.0000   0.0000   8.5387   1.0430  ?   ?       ?      ? 
1 1 1  -29   16   20 o   20.303   0.5973  421.106   23.360  425.501   29.430  413.623   38.405   20.496   0.7179   20.110   0.9548 0.3859539 1.194635 
1 1 1  -29   16   21 o   6.1667   1.0259   40.311   12.412   31.801   16.232   52.294   19.261   5.3984   1.4657   6.9349   1.4360 -1.536555 2.051868 
1 1 1  -29   16   22 o   15.067   0.5474  229.358   16.444  211.003   22.249  251.450   24.410   14.408   0.7721   15.727   0.7760 -1.319133 1.094733 
1 1 1  -29   16   23 o   2.8438   0.8893  -3.2057   9.8814  -3.0394   13.090  -3.4261   15.067   2.7471   1.2135   2.9405   1.3003 -0.1933341 1.778583 
1 1 1  -29   16   24 f   13.554   0.5536  185.314   14.924  167.529   19.906  208.143   22.553   12.821   0.7763   14.287   0.7893 -1.465321 1.107102 
1 1 1  -29   16   25 o   17.530   0.5109  311.460   17.875  294.896   24.337  330.866   26.341   17.029   0.7146   18.031   0.7304 -1.001961 1.021831 
1 1 1  -29   16   26 o   15.691   0.5288  251.253   16.574  255.129   22.969  247.043   23.939   15.826   0.7257   15.555   0.7695 0.2704868 1.057690 
1 1 1  -29   16   27 o   9.6124   0.6668   95.518   12.816   95.068   17.921   95.990   18.335   9.5921   0.9341   9.6326   0.9517 -0.4047585E-01 1.333556 
1 1 1  -29   16   28 o   10.391   0.6828  108.999   13.858   98.426   17.487  126.847   22.721   9.7595   0.8959   11.022   1.0307 -1.262427 1.365647 
1 1 1  -29   16   29 o   6.0588   1.0094   40.746   11.797   37.711   15.044   45.592   19.009   5.8083   1.3244   6.3092   1.5237 -0.5009398 2.018822 
1 1 1  -29   16   30 o   10.057   0.7358  105.140   14.328   99.589   17.944  114.906   23.799   9.7588   0.9194   10.356   1.1491 -0.5970888 1.471596 
1 1 1  -29   16   31 o   3.1819   0.9307   1.5662   10.758   13.579   14.074 -15.3172   16.685   3.7647   1.3998   2.5991   1.2269 1.165668 1.861389 
1 1 1  -29   16   32 o   6.3518   0.9761   53.265   12.808   73.164   16.101   18.968   21.137   8.3183   0.9678   4.3853   1.6955 3.932968 1.952282 
1 1 1  -29   16   33 o   2.1033   0.7261 -24.7072   10.222 -14.7300   12.971 -41.0551   16.604   2.2064   1.0530   2.0003   0.9999 0.2061148 1.452145 
1 1 1  -29   16   34 o   9.8079   0.9178   99.605   16.375  131.913   31.801   87.947   19.103   10.615   1.4979   9.0005   1.0612 1.614803 1.835686 
1 1 1  -29   16   35 o   11.787   0.8496  157.346   17.486  150.565   33.388  159.908   20.527   11.281   1.4798   12.292   0.8349 -1.011280 1.699126 
1 1 1  -29   16   36 o   4.8210   1.2291   28.025   13.812   34.184   27.687   25.985   15.936   5.0515   1.9440   4.5904   1.5044 0.4610577 2.458121 
1 1 1  -29   17    1 o   22.262   0.6519  500.249   27.583  512.087   47.205  494.112   33.990   22.410   1.0532   22.113   0.7685 0.2970181 1.303791 
1 1 1  -29   17    2 o   11.166   0.7616  124.099   16.377  138.717   27.736  116.275   20.292   11.634   1.1920   10.699   0.9483 0.9346399 1.523250 
1 1 1  -29   17    3 o   15.034   0.6596  227.439   19.114  236.975   31.840  222.066   23.899   15.250   1.0440   14.818   0.8064 0.4316273 1.319150 
1 1 1  -29   17    4 o   4.6679   1.1801   20.778   13.657   4.8131   27.467   26.021   15.740   4.3699   1.8413   4.9660   1.4764 -0.5960846 2.360113 
1 1 1  -29   17    5 o   5.3516   1.2128   15.954   13.973   58.842   29.443   3.4866   15.875   7.3006   1.9706   3.4026   1.4143 3.897962 2.425636 
1 1 1  -29   17    6 o   3.8090   1.1229   6.0513   13.240 -18.5268   29.646   12.175   14.798   3.7616   1.7274   3.8564   1.4351 -0.9477925E-01 2.245711 
1 1 1  -29   17    7 o   3.5650   1.1171  -2.1709   12.869  -4.1633   29.018  -1.6831   14.358   4.1484   1.8206   2.9816   1.2951 1.166802 2.234221 
1 1 1  -29   17    8 o   4.0269   1.1888   5.9763   14.227   5.2222   28.481   6.2271   16.423   4.4517   1.8754   3.6022   1.4614 0.8494923 2.377534 
1 1 1  -29   17    9 o   6.7161   1.2486   46.045   15.606   57.475   29.957   41.788   18.283   7.2089   2.0049   6.2233   1.4889 0.9856701 2.497289 
1 1 1  -29   17   10 o   19.148   0.8656  378.611   32.754  391.460   43.582  361.934   49.652   19.567   1.1137   18.729   1.3255 0.8379173 1.731284 
1 1 1  -29   17   11 o   14.677   0.8674  218.396   25.461  218.396   25.461   0.0000   0.0000   14.677   0.8674  ?   ?       ?      ? 
1 1 1  -29   17   12 f   13.892   0.9018  195.962   25.056  195.962   25.056   0.0000   0.0000   13.892   0.9018  ?   ?       ?      ? 
1 1 1  -29   17   13 o   20.028   0.7706  405.773   30.865  405.773   30.865   0.0000   0.0000   20.028   0.7706  ?   ?       ?      ? 
1 1 1  -29   17   14 o   8.2972   1.2262   70.978   20.347   70.978   20.347   0.0000   0.0000   8.2972   1.2262  ?   ?       ?      ? 
1 1 1  -29   17   15 o   6.1444   1.5377   41.183   18.851   41.183   18.851   0.0000   0.0000   6.1444   1.5377  ?   ?       ?      ? 
1 1 1  -29   17   16 o   11.214   0.9150  128.164   20.521  128.164   20.521   0.0000   0.0000   11.214   0.9150  ?   ?       ?      ? 
1 1 1  -29   17   17 o   6.2863   1.3988   42.841   17.134   42.841   17.134   0.0000   0.0000   6.2863   1.3988  ?   ?       ?      ? 
1 1 1  -29   17   18 o   10.206   0.9359   90.733   16.524   75.483   18.579  148.458   36.146   8.5641   1.0847   11.847   1.5255 -3.283271 1.871808 
1 1 1  -29   17   19 o   6.4891   0.9546   45.597   11.994   39.065   16.834   52.332   17.094   5.9831   1.4268   6.9951   1.2686 -1.012001 1.909196 
1 1 1  -29   17   20 o   3.2265   0.9152  -2.2994   10.699 -22.7155   15.452   16.504   14.829   2.3161   1.1168   4.1370   1.4503 -1.820861 1.830438 
1 1 1  -29   17   21 o   13.824   0.5693  195.217   15.677  201.310   21.439  188.215   22.983   14.070   0.7618   13.579   0.8463 0.4916515 1.138683 
1 1 1  -29   17   22 o   4.6958   1.0411   22.323   10.951   15.781   14.303   31.592   17.023   4.0400   1.4237   5.3517   1.5195 -1.311693 2.082275 
1 1 1  -29   17   23 o   12.555   0.5763  159.292   14.379  137.244   19.329  186.606   21.515   11.586   0.8342   13.523   0.7955 -1.937295 1.152646 
1 1 1  -29   17   24 o   16.037   0.5367  264.338   17.012  279.402   22.811  245.462   25.535   16.583   0.6878   15.490   0.8242 1.092880 1.073488 
1 1 1  -29   17   25 o   8.2604   0.7372   69.885   12.031   56.373   16.085   87.043   18.126   7.3513   1.0940   9.1696   0.9884 -1.818320 1.474360 
1 1 1  -29   17   26 o   2.5115   0.8163 -10.8790   9.6892 -19.8402   13.741  -2.0174   13.665   2.1829   1.0527   2.8402   1.2478 -0.6572974 1.632566 
1 1 1  -29   17   27 o   9.9676   0.6623  102.647   13.179   95.575   18.032  110.757   19.310   9.5995   0.9392   10.336   0.9341 -0.7363863 1.324685 
1 1 1  -29   17   28 o   3.3005   0.9008  -0.5275   10.164 -19.2694   13.920   20.877   14.876   2.2085   1.0637   4.3926   1.4542 -2.184155 1.801647 
1 1 1  -29   17   29 o   6.1793   0.9978   46.959   12.389   58.749   15.679   27.358   20.215   7.4429   1.0533   4.9158   1.6950 2.527158 1.995552 
1 1 1  -29   17   30 o   12.696   0.6469  170.040   15.809  173.282   19.982  164.613   25.850   12.943   0.7719   12.449   1.0383 0.4942389 1.293756 
1 1 1  -29   17   31 o   8.1079   0.8182   68.799   12.815   62.561   15.901   80.358   21.646   7.6610   1.0378   8.5549   1.2651 -0.8938770 1.636325 
1 1 1  -29   17   32 o   8.8062   0.7909   82.386   13.512   77.054   16.946   91.692   22.388   8.4944   0.9975   9.1180   1.2277 -0.6236706 1.581818 
1 1 1  -29   17   33 o   7.4454   0.9908   64.334   14.157   58.309   18.990   71.873   21.241   7.0516   1.3959   7.8391   1.4065 -0.7874846 1.981635 
1 1 1  -29   17   34 o   15.941   0.6670  249.803   20.015  345.697   36.663  209.091   23.889   17.833   1.0279   14.048   0.8503 3.785451 1.334003 
1 1 1  -29   17   35 f   3.8071   1.0978   13.156   13.316  -5.8485   27.054   19.232   15.297   3.5321   1.6321   4.0821   1.4687 -0.5500364 2.195627 
1 1 1  -29   18    1 o   7.8177   0.9786   63.182   14.348   68.783   24.230   60.157   17.806   7.9798   1.5742   7.6557   1.1629 0.3240919 1.957134 
1 1 1  -29   18    2 o   4.8139   1.1050   24.142   12.889   8.6397   21.656   32.646   16.039   4.1236   1.6762   5.5042   1.4403 -1.380638 2.210037 
1 1 1  -29   18    3 o   9.9393   0.9854  114.422   17.028   69.503   26.997  144.100   21.944   7.9706   1.7422   11.908   0.9214 -3.937420 1.970794 
1 1 1  -29   18    4 o   15.171   0.7637  239.268   21.466  224.058   37.667  246.584   26.123   14.742   1.2776   15.599   0.8373 -0.8576908 1.527495 
1 1 1  -29   18    5 o   17.302   0.7419  303.122   23.661  312.124   42.976  299.207   28.343   17.417   1.2337   17.187   0.8245 0.2301102 1.483893 
1 1 1  -29   18    6 o   14.697   0.8304  216.941   23.904  244.855   38.723  199.755   30.384   15.418   1.2558   13.977   1.0869 1.440819 1.660863 
1 1 1  -29   18    7 o   7.4742   1.3036   59.194   18.257   68.722   32.977   54.983   21.924   7.8304   2.0731   7.1179   1.5812 0.7124805 2.607266 
1 1 1  -29   18    8 o   8.4445   1.1743   78.663   18.278   69.582   31.376   83.328   22.488   7.8963   1.9881   8.9927   1.2504 -1.096320 2.348573 
1 1 1  -29   18    9 o   5.6121   2.0142   30.467   28.753   30.467   28.753   0.0000   0.0000   5.6121   2.0142  ?   ?       ?      ? 
1 1 1  -29   18   10 o   14.220   0.9015  205.572   25.638  205.572   25.638   0.0000   0.0000   14.220   0.9015  ?   ?       ?      ? 
1 1 1  -29   18   11 o   6.5420   1.5360   46.599   19.753   46.599   19.753   0.0000   0.0000   6.5420   1.5360  ?   ?       ?      ? 
1 1 1  -29   18   12 o   22.025   0.7810  491.611   34.401  491.611   34.401   0.0000   0.0000   22.025   0.7810  ?   ?       ?      ? 
1 1 1  -29   18   13 o   7.9074   1.2638   64.808   19.986   64.808   19.986   0.0000   0.0000   7.9074   1.2638  ?   ?       ?      ? 
1 1 1  -29   18   14 o   9.2951   1.1282   82.406   18.016   71.973   20.573  116.729   37.314   8.3352   1.2341   10.255   1.8889 -1.919680 2.256331 
1 1 1  -29   18   15 o   9.2895   1.0752   78.494   17.557   66.431   19.933  120.246   37.083   8.0011   1.2456   10.578   1.7529 -2.576814 2.150362 
1 1 1  -29   18   16 o   6.6718   1.2831   48.367   15.526   47.944   17.549   49.890   33.309   6.6621   1.3631   6.6815   2.1742 -0.1943254E-01 2.566162 
1 1 1  -29   18   17 o   4.8781   1.2893   20.869   14.791   21.061   16.639   20.146   32.285   4.5589   1.5384   5.1974   2.0694 -0.6385436 2.578606 
1 1 1  -29   18   18 o   15.195   0.5501  234.491   16.711  229.285   23.265  240.040   24.019   15.022   0.7744   15.368   0.7815 -0.3460131 1.100174 
1 1 1  -29   18   19 o   15.731   0.5457  251.734   17.163  253.142   24.021  250.266   24.530   15.780   0.7611   15.683   0.7821 0.9704971E-01 1.091305 
1 1 1  -29   18   20 o   13.754   0.5657  192.818   15.560  189.508   21.767  196.276   22.250   13.634   0.7983   13.874   0.8019 -0.2401180 1.131474 
1 1 1  -29   18   21 o   12.425   0.5963  157.533   14.801  149.012   20.395  167.015   21.514   12.071   0.8448   12.780   0.8417 -0.7094250 1.192562 
1 1 1  -29   18   22 f   9.1083   0.7093   88.258   12.502  101.997   16.691   70.695   18.871   9.9850   0.8358   8.2316   1.1463 1.753427 1.418618 
1 1 1  -29   18   23 o   7.6501   0.8538   66.883   11.758   80.988   15.190   45.795   18.573   8.8870   0.8546   6.4133   1.4783 2.473627 1.707581 
1 1 1  -29   18   24 o   19.856   0.5087  399.012   20.108  373.669   26.919  431.003   30.245   19.156   0.7026   20.555   0.7357 -1.399382 1.017317 
1 1 1  -29   18   25 o   6.4266   0.9317   45.972   11.687   54.153   15.855   36.237   17.295   7.1864   1.1031   5.6669   1.5018 1.519540 1.863422 
1 1 1  -29   18   26 o   5.7315   0.9879   36.434   11.179   32.234   14.918   41.815   16.884   5.3612   1.3824   6.1018   1.4115 -0.7405910 1.975702 
1 1 1  -29   18   27 o   7.6589   0.8209   64.442   11.953   74.697   16.296   52.500   17.586   8.4536   0.9639   6.8642   1.3290 1.589416 1.641733 
1 1 1  -29   18   28 o   8.6731   0.7256   80.554   12.409   90.573   17.040   69.240   18.107   9.3030   0.9158   8.0432   1.1256 1.259842 1.451156 
1 1 1  -29   18   29 o   11.814   0.6614  144.277   15.202  136.734   19.179  157.026   24.933   11.463   0.8366   12.166   1.0247 -0.7028637 1.322847 
1 1 1  -29   18   30 f   4.3914   1.0723   21.471   11.335   23.026   14.284   18.825   18.628   4.4968   1.4199   4.2860   1.6071 0.2108274 2.144525 
1 1 1  -29   18   31 o   3.6227   1.0092   5.6668   11.197  -5.2004   14.154   23.841   18.304   2.6809   1.2167   4.5645   1.6104 -1.883669 2.018313 
1 1 1  -29   18   32 o   2.7681   0.9101 -10.2577   12.177 -10.5925   17.305  -9.9294   17.139   2.7646   1.2870   2.7715   1.2871 -0.6851196E-02 1.820160 
1 1 1  -29   18   33 o   7.9674   0.9578   74.143   14.717   78.464   19.839   68.856   21.947   8.3895   1.1824   7.5454   1.5071 0.8440857 1.915532 
1 1 1  -29   18   34 o   5.7736   1.0837   43.296   13.937   61.514   19.050   22.318   20.442   7.1749   1.3776   4.3722   1.6733 2.802715 2.167476 
1 1 1  -29   19    1 o   15.550   0.7712  249.014   23.899  239.769   34.887  257.189   32.806   15.257   1.1433   15.843   1.0353 -0.5861006 1.542400 
1 1 1  -29   19    2 o   3.9886   1.1302   8.1646   14.139  -1.2420   20.539   16.638   19.494   3.5690   1.5496   4.4081   1.6458 -0.8391047 2.260490 
1 1 1  -29   19    3 o   8.6187   0.9793   77.345   16.866   81.342   24.430   73.705   23.313   8.8316   1.3831   8.4059   1.3867 0.4256916 1.958536 
1 1 1  -29   19    4 o   11.529   0.9328  138.154   20.822  137.724   33.886  138.415   26.392   11.459   1.4785   11.599   1.1377 -0.1392765 1.865587 
1 1 1  -29   19    5 o   21.072   0.7647  453.544   31.873  469.347   49.157  442.081   41.866   21.351   1.1512   20.792   1.0068 0.5591450 1.529306 
1 1 1  -29   19    6 o   4.6548   1.0651   17.178   15.813 -54.4567   31.191   41.957   18.345   3.1033   1.5168   6.2064   1.4955 -3.103086 2.130103 
1 1 1  -29   19    7 o   6.0415   2.0562   38.490   29.729   38.490   29.729   0.0000   0.0000   6.0415   2.0562  ?   ?       ?      ? 
1 1 1  -29   19    8 o   14.129   1.2889  207.207   36.422  207.207   36.422   0.0000   0.0000   14.129   1.2889  ?   ?       ?      ? 
1 1 1  -29   19    9 o   5.1535   1.3631   23.807   17.365   25.033   20.041   20.114   34.785   4.9682   1.6883   5.3388   2.1405 -0.3706193 2.726166 
1 1 1  -29   19   10 o   7.8393   1.3176   70.152   18.400   73.151   21.023   60.335   38.037   8.3989   1.2515   7.2797   2.3190 1.119204 2.635208 
1 1 1  -29   19   11 o   7.5014   1.2965   53.348   17.573   41.151   20.318   89.557   35.008   6.1133   1.6314   8.8894   2.0155 -2.776152 2.593054 
1 1 1  -29   19   12 o   4.4657   1.3095   6.1806   16.495   1.3523   18.783   22.456   34.484   3.5259   1.5056   5.4056   2.1430 -1.879740 2.619043 
1 1 1  -29   19   13 o   13.688   0.8221  172.567   20.225  148.951   23.296  244.832   40.751   12.065   0.9655   15.311   1.3308 -3.246693 1.644101 
1 1 1  -29   19   14 o   21.556   0.7249  475.384   28.010  473.158   32.986  481.139   53.034   21.592   0.7639   21.521   1.2322 0.7079315E-01 1.449719 
1 1 1  -29   19   15 o   11.822   0.9372  151.382   18.893  156.918   21.941  135.503   37.159   12.400   0.8847   11.244   1.6525 1.156055 1.874418 
1 1 1  -29   19   16 o   22.171   0.6802  475.845   27.245  441.479   31.773  571.314   52.956   20.846   0.7621   23.496   1.1269 -2.650328 1.360395 
1 1 1  -29   19   17 o   11.451   0.6276  134.435   14.332  145.118   20.184  123.572   20.353   11.923   0.8465   10.980   0.9269 0.9429541 1.255235 
1 1 1  -29   19   18 o   12.134   0.6001  150.179   14.542  139.844   20.097  161.538   21.069   11.694   0.8593   12.575   0.8377 -0.8812685 1.200105 
1 1 1  -29   19   19 o   17.342   0.5273  305.509   18.272  293.134   25.169  319.298   26.570   16.974   0.7414   17.711   0.7501 -0.7377491 1.054670 
1 1 1  -29   19   20 o   12.149   0.6013  150.852   14.599  144.988   20.174  157.298   21.154   11.902   0.8475   12.395   0.8533 -0.4930153 1.202674 
1 1 1  -29   19   21 o   18.404   0.5207  344.567   19.151  333.401   26.482  356.809   27.730   18.094   0.7318   18.714   0.7409 -0.6202126 1.041340 
1 1 1  -29   19   22 o   17.696   0.5154  317.134   18.175  295.407   24.465  343.888   27.149   17.029   0.7184   18.363   0.7392 -1.334356 1.030768 
1 1 1  -29   19   23 o   14.424   0.5442  212.735   15.631  212.066   21.133  213.544   23.226   14.414   0.7331   14.434   0.8046 -0.2017307E-01 1.088459 
1 1 1  -29   19   24 o   7.3376   0.7665   55.450   11.141   49.032   14.589   64.429   17.257   6.8430   1.0660   7.8322   1.1017 -0.9891915 1.532974 
1 1 1  -29   19   25 o   5.6371   0.9765   35.516   10.961   30.135   15.034   41.621   16.014   5.1707   1.4134   6.1034   1.3479 -0.9326792 1.953031 
1 1 1  -29   19   26 o   9.4998   0.6818   95.699   12.776  106.264   17.434   83.443   18.778   10.117   0.8616   8.8828   1.0570 1.234113 1.363685 
1 1 1  -29   19   27 o   12.927   0.5799  175.571   14.791  196.510   20.268  151.713   21.635   13.809   0.7338   12.045   0.8981 1.763984 1.159761 
1 1 1  -29   19   28 o   6.9159   0.8456   52.511   11.062   33.209   14.994   75.569   16.388   5.3687   1.3867   8.4632   0.9682 -3.094524 1.691225 
1 1 1  -29   19   29 o   4.5077   1.0316   23.044   10.572   21.686   14.236   24.713   15.784   4.3804   1.4212   4.6350   1.4957 -0.2546315 2.063253 
1 1 1  -29   19   30 f   5.8378   0.9385   33.647   11.768   12.918   14.728   70.237   19.568   3.7053   1.4198   7.9703   1.2276 -4.264956 1.876936 
1 1 1  -29   19   31 o   7.2819   0.9073   61.303   12.445   65.069   16.028   55.586   19.747   7.7571   1.0331   6.8067   1.4917 0.9503980 1.814573 
1 1 1  -29   19   32 o   6.6343   1.0527   53.584   13.626   56.241   18.919   50.720   19.642   6.8602   1.4254   6.4085   1.5495 0.4516845 2.105442 
1 1 1  -29   19   33 o   7.4827   1.0230   70.317   14.632   87.750   19.706   48.894   21.845   8.8806   1.1095   6.0849   1.7191 2.795664 2.046060 
1 1 1  -29   20    1 o   11.695   0.8880  147.416   19.730   98.670   28.401  192.881   27.428   9.6738   1.4679   13.716   0.9998 -4.042459 1.776082 
1 1 1  -29   20    2 o   8.9399   1.0573   87.069   18.066   69.583   26.200  102.919   24.945   7.9284   1.7031   9.9513   1.2533 -2.022863 2.114564 
1 1 1  -29   20    3 o   19.537   0.7358  395.163   28.482  343.863   41.008  442.970   39.588   18.259   1.1229   20.814   0.9510 -2.554638 1.471509 
1 1 1  -29   20    4 o   5.0159   1.2704   16.424   14.808   44.401   29.830   7.2758   17.058   6.3469   2.0570   3.6849   1.4913 2.662026 2.540742 
1 1 1  -29   20    5 o   6.8827   1.2536   53.941   16.143   47.246   31.514   56.323   18.796   6.5242   2.1143   7.2411   1.3475 -0.7169528 2.507175 
1 1 1  -29   20    6 o   14.506   1.0067  224.096   28.629  241.806   38.023  200.911   43.504   15.259   1.2460   13.753   1.5816 1.505291 2.013412 
1 1 1  -29   20    7 o   12.863   1.0696  170.175   27.130  145.766   35.025  206.790   42.896   11.752   1.4902   13.975   1.5348 -2.223125 2.139201 
1 1 1  -29   20    8 o   4.7019   1.3911   9.5640   21.813   16.204   27.437  -1.8403   35.959   4.7937   1.9080   4.6102   2.0249 0.1834173 2.782220 
1 1 1  -29   20    9 o   18.446   0.8656  351.325   31.653  339.574   41.794  367.131   48.474   18.124   1.1530   18.767   1.2915 -0.6431274 1.731260 
1 1 1  -29   20   10 o   5.6160   1.4535   22.619   22.383   1.4609   28.755   55.152   35.657   4.2667   1.8430   6.9654   2.2481 -2.698672 2.906989 
1 1 1  -29   20   11 o   6.1457   1.4796   36.443   21.684   22.687   27.357   59.691   35.564   5.0931   1.9390   7.1984   2.2355 -2.105303 2.959260 
1 1 1  -29   20   12 o   5.2033   1.2902   28.352   17.175   37.603   19.742  -0.4443   34.832   5.8346   1.6293   4.5720   2.0009 1.262651 2.580347 
1 1 1  -29   20   13 o   3.9772   1.2185   3.1189   15.802   5.8434   17.975  -6.1491   33.152   3.6669   1.5130   4.2876   1.9106 -0.6207280 2.437067 
1 1 1  -29   20   14 o   9.2764   1.1849   97.221   18.444  100.325   21.425   88.336   36.250   9.8488   1.0877   8.7040   2.1054 1.144809 2.369733 
1 1 1  -29   20   15 o   8.5467   1.2095   85.116   17.151   89.167   19.633   72.059   35.243   9.2872   1.0570   7.8062   2.1759 1.480992 2.419024 
1 1 1  -29   20   16 o   8.4999   0.7827   76.305   12.996   92.549   18.142   59.183   18.626   9.4853   0.9563   7.5145   1.2394 1.970882 1.565442 
1 1 1  -29   20   17 o   5.9845   0.9776   40.000   11.561   48.011   15.866   30.930   16.882   6.6758   1.2338   5.2932   1.5167 1.382619 1.955166 
1 1 1  -29   20   18 o   11.153   0.6219  127.535   13.860  127.159   19.205  127.942   20.022   11.141   0.8619   11.164   0.8967 -0.2327251E-01 1.243783 
1 1 1  -29   20   19 o   5.8930   0.9424   38.073   11.264   50.270   15.840   25.596   16.022   6.9365   1.1418   4.8494   1.4996 2.087067 1.884783 
1 1 1  -29   20   20 o   4.3747   1.0506   19.552   11.017   16.247   15.180   23.228   16.013   4.0960   1.4642   4.6535   1.5070 -0.5574770 2.101182 
1 1 1  -29   20   21 o   4.8926   1.0082   26.314   10.637   20.380   15.004   32.309   15.081   4.3958   1.4607   5.3893   1.3900 -0.9935193 2.016361 
1 1 1  -29   20   22 o   8.5551   0.8103   85.297   12.057  112.180   15.933   49.268   18.445   10.469   0.7609   6.6411   1.4309 3.828070 1.620651 
1 1 1  -29   20   23 o   6.8696   0.8560   51.191   11.227   52.450   14.572   49.353   17.610   7.0807   1.0290   6.6585   1.3682 0.4222717 1.711909 
1 1 1  -29   20   24 o   14.759   0.5367  221.245   15.729  202.748   20.776  246.079   24.074   14.055   0.7391   15.462   0.7785 -1.407495 1.073448 
1 1 1  -29   20   25 o   3.7895   1.0168   13.019   10.552   12.286   14.079   13.959   15.941   3.6832   1.3937   3.8958   1.4809 -0.2126250 2.033535 
1 1 1  -29   20   26 o   4.0021   1.0165   16.462   10.358   16.863   14.297   16.020   15.025   4.0197   1.4227   3.9845   1.4523 0.3518200E-01 2.033046 
1 1 1  -29   20   27 f   6.1771   0.9219   43.488   11.201   50.721   15.303   35.139   16.441   6.8713   1.1135   5.4829   1.4695 1.388334 1.843704 
1 1 1  -29   20   28 o   13.060   0.5597  177.126   14.596  163.710   20.214  191.741   21.098   12.534   0.8063   13.585   0.7765 -1.050603 1.119455 
1 1 1  -29   20   29 o   6.9703   0.8411   53.956   11.435   52.620   15.448   55.573   17.006   6.9514   1.1112   6.9893   1.2630 -0.3793097E-01 1.682250 
1 1 1  -29   20   30 o   3.4568   0.9628   7.8567   11.011   18.845   13.946 -10.3313   17.943   4.0881   1.4079   2.8255   1.3137 1.262596 1.925651 
1 1 1  -29   20   31 o   7.3533   1.0092   64.462   14.259   62.910   19.306   66.326   21.152   7.2979   1.3731   7.4087   1.4793 -0.1107855 2.018357 
1 1 1  -29   20   32 o   4.7719   1.1413   28.827   13.264   34.863   18.032   21.712   19.579   5.2252   1.5863   4.3187   1.6413 0.9064984 2.282561 
1 1 1  -29   21    1 o   11.766   0.8238  149.824   18.282  121.403   29.484  167.577   23.303   10.736   1.3731   12.796   0.9105 -2.060121 1.647584 
1 1 1  -29   21    2 o   12.983   0.7653  179.572   18.943  152.363   30.387  196.867   24.226   12.080   1.2577   13.885   0.8724 -1.804166 1.530634 
1 1 1  -29   21    3 o   16.467   0.8866  268.709   28.216  231.089   34.849  340.302   48.075   14.924   1.1676   18.011   1.3346 -3.086678 1.773274 
1 1 1  -29   21    4 o   13.004   1.0803  175.581   27.731  152.857   35.885  209.272   43.695   12.001   1.4950   14.007   1.5598 -2.005309 2.160587 
1 1 1  -29   21    5 o   6.4337   1.5735   44.153   24.561   35.417   32.459   55.855   37.569   5.8851   2.1362   6.9823   2.3109 -1.097182 3.146993 
1 1 1  -29   21    6 o   10.206   1.1632  111.673   19.999  109.995   23.141  116.624   39.753   10.311   1.1222   10.102   2.0378 0.2084618 2.326389 
1 1 1  -29   21    7 o   12.717   0.9335  170.579   20.948  171.900   24.554  167.045   40.158   12.950   0.9480   12.484   1.6084 0.4664955 1.866958 
1 1 1  -29   21    8 o   5.4009   1.3556   30.251   17.349   34.030   19.839   17.967   35.768   5.5620   1.6583   5.2398   2.1448 0.3222475 2.711154 
1 1 1  -29   21    9 o   4.5245   1.3181   10.234   16.562   7.7382   18.823   18.795   34.859   3.8258   1.5598   5.2233   2.1253 -1.397493 2.636284 
1 1 1  -29   21   10 o   11.681   1.0782  139.725   24.654  111.728   31.449  184.361   39.709   10.219   1.5387   13.143   1.5107 -2.923498 2.156348 
1 1 1  -29   21   11 o   7.6719   1.4696   69.001   22.834   70.393   29.284   66.843   36.470   7.8382   1.8901   7.5056   2.2509 0.3325496 2.939171 
1 1 1  -29   21   12 o   4.9966   1.4094   19.092   20.822   18.711   26.614   19.695   33.430   4.8212   1.8917   5.1720   2.0896 -0.3507657 2.818726 
1 1 1  -29   21   13 o   9.5226   1.2890  111.871   22.523  137.367   28.461   69.153   36.840   11.444   1.2434   7.6006   2.2584 3.843854 2.578087 
1 1 1  -29   21   14 o   5.2866   1.4158   24.273   20.179   16.343   25.601   37.282   32.791   4.6494   1.8455   5.9237   2.1476 -1.274298 2.831593 
1 1 1  -29   21   15 o   3.7798   1.0454   7.3436   13.148 -25.6111   24.445   20.757   15.596   3.0925   1.4673   4.4670   1.4894 -1.374540 2.090754 
1 1 1  -29   21   16 o   10.257   0.8068  100.238   15.655  141.934   28.370   81.982   18.772   11.625   1.2202   8.8887   1.0560 2.736354 1.613673 
1 1 1  -29   21   17 o   3.1866   0.9784  -0.8915   11.729 -22.5394   22.543   7.1449   13.735   2.9980   1.4185   3.3753   1.3479 -0.3772738 1.956831 
1 1 1  -29   21   18 o   10.902   0.6467  123.264   13.842  152.488   19.852   95.616   19.310   12.202   0.8135   9.6022   1.0055 2.599440 1.293362 
1 1 1  -29   21   19 o   11.142   0.6371  128.120   14.174  119.938   20.018  136.346   20.072   10.774   0.9290   11.510   0.8720 -0.7353935 1.274105 
1 1 1  -29   21   20 o   7.3036   0.8827   58.235   12.303   74.170   17.524   42.746   17.277   8.4289   1.0395   6.1783   1.4270 2.250681 1.765467 
1 1 1  -29   21   21 o   4.0233   0.9878   13.009   10.752   28.315   15.849  -0.0404   14.634   5.0225   1.4785   3.0241   1.3105 1.998432 1.975663 
1 1 1  -29   21   22 o   6.7518   0.8218   48.513   10.752   39.675   14.434   59.532   16.117   5.9893   1.2456   7.5144   1.0724 -1.525107 1.643645 
1 1 1  -29   21   23 o   10.184   0.5997  107.774   12.153  108.679   16.441  106.683   18.046   10.251   0.8019   10.117   0.8918 0.1340799 1.199332 
1 1 1  -29   21   24 o   12.567   0.5561  162.365   13.904  153.143   18.559  174.162   20.991   12.176   0.7621   12.958   0.8100 -0.7819490 1.112145 
1 1 1  -29   21   25 o   4.8394   1.0178   27.289   10.957   34.210   14.693   18.619   16.444   5.4643   1.3519   4.2145   1.5219 1.249818 2.035654 
1 1 1  -29   21   26 o   8.9277   0.7025   83.752   12.481   74.379   16.763   95.410   18.695   8.3684   1.0016   9.4869   0.9853 -1.118507 1.404994 
1 1 1  -29   21   27 o   4.0343   0.9757   16.446   10.617   28.081   14.270   2.0168   15.891   4.9029   1.3909   3.1656   1.3687 1.737300 1.951402 
1 1 1  -29   21   28 o   12.917   0.5611  174.591   14.459  173.623   19.741  175.711   21.236   12.898   0.7653   12.935   0.8208 -0.3670979E-01 1.122239 
1 1 1  -29   21   29 o   11.238   0.6156  134.814   13.718  146.217   18.830  121.917   20.026   11.799   0.7979   10.677   0.9378 1.121870 1.231281 
1 1 1  -29   21   30 o   13.685   0.5591  198.101   15.239  205.787   20.918  189.410   22.245   14.007   0.7467   13.363   0.8323 0.6441002 1.118149 
1 1 1  -29   22    1 o   6.7741   1.4266   52.972   19.862   53.726   23.742   51.214   36.256   6.8826   1.7275   6.6655   2.2708 0.2171011 2.853153 
1 1 1  -29   22    2 o   7.8440   1.3384   54.844   20.075   30.463   23.408  122.627   39.031   5.3446   1.8246   10.343   1.9585 -4.998697 2.676703 
1 1 1  -29   22    3 o   13.334   0.8513  159.016   19.545  136.567   21.981  243.804   42.718   11.522   0.9539   15.145   1.4103 -3.623765 1.702571 
1 1 1  -29   22    4 o   6.1098   1.3433   29.616   17.759   12.645   20.762   75.898   34.286   4.2006   1.6636   8.0190   2.1095 -3.818390 2.686524 
1 1 1  -29   22    5 o   17.832   0.7837  328.161   25.190  325.380   29.762  335.185   47.302   17.844   0.8340   17.820   1.3272 0.2383041E-01 1.567484 
1 1 1  -29   22    6 o   8.9772   1.2562  105.069   19.278  122.247   22.608   59.297   36.905   10.872   1.0397   7.0820   2.2873 3.790431 2.512477 
1 1 1  -29   22    7 o   3.7314   1.1694  -1.9348   16.394   6.3354   18.713 -29.2478   34.006   3.7315   1.5420   3.7314   1.7584 0.3838539E-04 2.338757 
1 1 1  -29   22    8 o   5.3706   1.2703   32.858   16.481   41.168   18.683   3.6964   34.997   6.0785   1.5361   4.6628   2.0236 1.415728 2.540574 
1 1 1  -29   22    9 o   9.3142   1.1516   96.775   18.153   98.403   21.161   92.242   35.318   9.7371   1.0866   8.8913   2.0307 0.8457708 2.303134 
1 1 1  -29   22   10 o   10.259   1.0849  112.205   18.325  110.160   20.977  118.795   37.652   10.325   1.0159   10.193   1.9174 0.1317997 2.169863 
1 1 1  -29   22   11 o   5.9011   1.3659   37.080   16.834   35.532   19.363   41.872   34.071   5.6390   1.6269   6.1632   2.1946 -0.5242348 2.731831 
1 1 1  -29   22   12 o   4.6953   1.2885   7.2689   15.495  -3.0212   17.579   43.118   32.812   3.1923   1.4084   6.1983   2.1581 -3.006063 2.577060 
1 1 1  -29   22   13 o   5.4965   1.2637   34.617   15.702   39.809   18.224   19.657   30.936   5.9660   1.5223   5.0270   2.0175 0.9389758 2.527385 
1 1 1  -29   22   14 o   10.398   0.6714  111.563   13.959  111.048   19.921  112.061   19.567   10.370   0.9605   10.425   0.9385 -0.5466843E-01 1.342865 
1 1 1  -29   22   15 o   6.0347   1.0231   40.277   12.316   50.880   17.997   30.938   16.891   6.8009   1.3705   5.2686   1.5193 1.532274 2.046112 
1 1 1  -29   22   16 o   10.879   0.7594  114.954   15.696  152.332   28.059   97.931   18.936   12.036   1.1656   9.7228   0.9738 2.313448 1.518850 
1 1 1  -29   22   17 o   8.5971   0.8833   75.755   14.236   86.555   25.570   70.904   17.137   8.9485   1.4287   8.2458   1.0392 0.7026739 1.766651 
1 1 1  -29   22   18 o   2.4104   0.8293 -24.0544   11.616 -30.0064   20.911 -21.3983   13.969   2.6578   1.2859   2.1630   1.0476 0.4947913 1.658563 
1 1 1  -29   22   19 o   6.1338   1.1309   40.888   13.267   51.391   23.733   36.113   16.001   6.6080   1.7631   5.6595   1.4169 0.9484653 2.261875 
1 1 1  -29   22   20 o   6.8551   1.0498   51.810   13.163   55.405   24.264   50.311   15.670   6.8272   1.7643   6.8830   1.1383 -0.5575418E-01 2.099642 
1 1 1  -29   22   21 o   11.605   0.6981  141.032   15.793  144.380   25.407  138.924   20.161   11.654   1.0901   11.555   0.8724 0.9835911E-01 1.396187 
1 1 1  -29   22   22 o   6.4397   0.9836   50.319   12.620   28.886   19.405   66.030   16.614   4.9974   1.6611   7.8820   1.0539 -2.884548 1.967265 
1 1 1  -29   22   23 o   6.4133   0.9884   46.175   12.175   53.788   19.120   40.984   15.789   6.8331   1.4443   5.9935   1.3497 0.8396053 1.976738 
1 1 1  -29   22   24 o   7.0618   0.8870   57.719   11.761   84.752   16.700   31.121   16.566   8.9730   0.9306   5.1505   1.5102 3.822540 1.773916 
1 1 1  -29   22   25 f   15.215   0.5476  240.775   16.635  245.599   23.045  235.526   24.039   15.393   0.7486   15.036   0.7993 0.3561363 1.095128 
1 1 1  -29   22   26 o   11.952   0.6208  150.808   14.835  154.456   20.898  147.102   21.063   12.108   0.8629   11.796   0.8928 0.3128395 1.241692 
1 1 1  -29   22   27 o   13.931   0.5937  205.378   16.446  226.822   23.080  183.260   23.439   14.718   0.7840   13.143   0.8917 1.574976 1.187355 
1 1 1  -29   22   28 o   3.8115   0.9908   13.435   10.417   4.3939   14.054   24.456   15.517   3.1012   1.3125   4.5218   1.4846 -1.420595 1.981548 
1 1 1  -29   22   29 o   6.2151   0.9411   45.748   11.330   42.529   15.471   49.470   16.637   5.9752   1.3290   6.4550   1.3328 -0.4797535 1.882185 
1 1 1  -29   23    1 o   8.7862   1.2389   84.290   17.530   82.448   19.672   91.396   38.635   8.8907   1.1063   8.6817   2.2172 0.2089386 2.477884 
1 1 1  -29   23    2 o   9.8756   1.1346  101.812   17.950   97.449   20.198  118.203   39.146   9.6900   1.0422   10.061   2.0156 -0.3711386 2.269154 
1 1 1  -29   23    3 o   4.6277   1.2997   5.2374   14.635  -2.7173   16.115   42.684   34.963   3.0642   1.3504   6.1912   2.2212 -3.127000 2.599444 
1 1 1  -29   23    4 o   5.8217   1.4005   32.095   17.378   25.142   19.983   53.677   35.206   4.8985   1.6854   6.7449   2.2372 -1.846376 2.801036 
1 1 1  -29   23    5 o   4.7756   1.3371   18.439   17.207   19.511   19.771   15.091   34.935   4.5285   1.6636   5.0228   2.0938 -0.4943166 2.674270 
1 1 1  -29   23    6 o   12.371   0.9293  154.269   20.869  143.944   24.474  181.780   39.951   11.780   1.0388   12.961   1.5412 -1.181209 1.858552 
1 1 1  -29   23    7 o   5.1768   1.3670   21.065   16.776   14.444   19.216   42.276   34.394   4.1935   1.6180   6.1601   2.2038 -1.966612 2.733929 
1 1 1  -29   23    8 o   6.3121   1.1534   52.880   17.149   70.503   19.678  -2.7717   34.969   8.1917   1.2011   4.4325   1.9695 3.759154 2.306816 
1 1 1  -29   23    9 o   4.4547   1.2869   12.299   15.802   10.897   17.992   17.027   33.045   3.9107   1.5487   4.9987   2.0556 -1.087960 2.573744 
1 1 1  -29   23   10 o   14.644   0.8336  224.335   21.344  223.455   24.819  226.834   41.827   14.761   0.8407   14.527   1.4396 0.2341814 1.667124 
1 1 1  -29   23   11 o   3.9822   1.2163   4.0922   15.484   4.3693   17.703   3.1902   31.941   3.5328   1.4829   4.4317   1.9283 -0.8989384 2.432520 
1 1 1  -29   23   12 o   9.5359   1.0675   92.372   17.132   85.301   19.547  115.803   35.581   9.0385   1.0813   10.033   1.8410 -0.9946232 2.135093 
1 1 1  -29   23   13 o   8.3264   0.7756   71.835   12.814   85.655   19.102   60.529   17.277   9.0614   1.0540   7.5913   1.1380 1.470113 1.551110 
1 1 1  -29   23   14 o   2.9337   0.8954  -2.6770   10.302 -16.7900   16.023   7.2684   13.451   2.5222   1.1942   3.3451   1.3345 -0.8229208 1.790822 
1 1 1  -29   23   15 o   6.9230   0.9349   55.687   12.258   34.954   18.545   71.774   16.336   5.5400   1.5903   8.3061   0.9834 -2.766049 1.869796 
1 1 1  -29   23   16 o   8.6002   0.8285   80.862   13.085  112.400   18.813   51.305   18.212   10.418   0.9029   6.7820   1.3894 3.636381 1.656966 
1 1 1  -29   23   17 o   16.360   0.5372  275.366   17.470  313.496   24.929  238.570   24.489   17.502   0.7122   15.219   0.8045 2.282153 1.074476 
1 1 1  -29   23   18 o   3.9901   1.0249   15.216   10.901   8.2985   15.835   21.447   15.028   3.5540   1.4374   4.4263   1.4614 -0.8723013 2.049803 
1 1 1  -29   23   19 o   11.193   0.6305  130.714   14.098  139.111   20.095  122.573   19.785   11.559   0.8693   10.827   0.9136 0.7312422 1.261098 
1 1 1  -29   23   20 o   11.535   0.6262  139.043   14.379  156.431   20.598  122.514   20.082   12.263   0.8398   10.806   0.9292 1.457236 1.252479 
1 1 1  -29   23   21 o   2.6055   0.8508  -8.8619   10.291  -8.7899   15.553  -8.9179   13.726   2.7026   1.2448   2.5084   1.1603 0.1942229 1.701685 
1 1 1  -29   23   22 o   4.1965   1.0381   18.633   11.315   8.7990   17.212   26.117   15.014   3.6345   1.4878   4.7586   1.4481 -1.124153 2.076196 
1 1 1  -29   23   23 o   6.6245   0.9604   50.862   12.338   43.491   18.840   56.396   16.325   6.0315   1.5526   7.2175   1.1309 -1.185939 1.920832 
1 1 1  -29   23   24 o   4.1363   1.1051   16.373   12.125   24.133   20.266   12.047   15.132   4.6058   1.6855   3.6668   1.4299 0.9390290 2.210291 
1 1 1  -29   23   25 o   9.9626   0.8245  112.315   15.281   99.511   25.837  119.205   18.952   9.3223   1.3858   10.603   0.8937 -1.280654 1.648943 
1 1 1  -29   23   26 o   4.2307   1.1379   18.784   12.864   22.695   21.628   16.644   16.002   4.4905   1.7206   3.9709   1.4894 0.5196228 2.275715 
1 1 1  -29   23   27 o   12.266   0.7167  161.325   17.171  176.511   27.849  152.010   21.811   12.632   1.1023   11.900   0.9164 0.7318048 1.433472 
1 1 1  -29   23   28 o   12.243   0.7123  160.024   16.974  181.192   27.970  147.682   21.357   12.774   1.0948   11.713   0.9117 1.061838 1.424671 
1 1 1  -29   24    1 o   7.0349   1.2904   57.142   16.192   57.844   18.095   54.318   36.279   7.3859   1.2249   6.6840   2.2715 0.7019339 2.580745 
1 1 1  -29   24    2 o   5.8817   1.3428   36.551   15.392   34.482   17.145   45.141   34.938   5.5302   1.5084   6.2331   2.2220 -0.7029147 2.685655 
1 1 1  -29   24    3 o   5.5306   1.2836   15.757   14.779   2.6661   16.378   73.147   34.293   3.3285   1.4132   7.7327   2.1432 -4.404215 2.567184 
1 1 1  -29   24    4 o   18.224   0.7878  348.161   26.031  348.093   30.961  348.325   48.082   18.403   0.8412   18.045   1.3323 0.3581772 1.575597 
1 1 1  -29   24    5 o   8.1759   1.2665   77.749   18.310   79.352   21.281   73.180   35.927   8.6549   1.2294   7.6970   2.2147 0.9578795 2.533049 
1 1 1  -29   24    6 o   11.095   1.0740  138.771   20.093  143.240   23.622  127.075   38.216   11.736   1.0064   10.454   1.8978 1.282779 2.148099 
1 1 1  -29   24    7 o   18.222   0.7448  330.681   24.912  307.990   29.421  388.177   46.831   17.303   0.8501   19.142   1.2233 -1.838648 1.489685 
1 1 1  -29   24    8 o   17.119   0.7990  306.262   23.902  304.382   27.768  311.639   46.954   17.223   0.8061   17.015   1.3798 0.2080688 1.597994 
1 1 1  -29   24    9 o   9.5687   1.1195  101.582   17.910  101.228   20.723  102.628   35.604   9.8416   1.0528   9.2959   1.9759 0.5457010 2.238918 
1 1 1  -29   24   10 o   9.3901   1.1226   96.474   17.837   94.346   20.657  102.710   35.363   9.4826   1.0892   9.2975   1.9633 0.1850386 2.245211 
1 1 1  -29   24   11 o   7.4949   1.2668   67.960   16.980   71.246   19.357   56.989   35.369   8.2020   1.1800   6.7877   2.2420 1.414354 2.533561 
1 1 1  -29   24   12 o   8.0235   0.8123   66.803   12.908   80.436   19.814   56.752   17.013   8.7263   1.1353   7.3206   1.1620 1.405698 1.624543 
1 1 1  -29   24   13 o   10.856   0.6644  123.698   14.272  111.326   21.013  134.293   19.445   10.311   1.0190   11.402   0.8527 -1.090993 1.328726 
1 1 1  -29   24   14 o   3.7467   1.0320   10.623   11.164   16.247   16.864   6.2354   14.895   4.1207   1.5323   3.3727   1.3827 0.7480168 2.063947 
1 1 1  -29   24   15 o   9.1606   0.7175   89.719   12.906   75.225   18.929  102.313   17.644   8.4049   1.1261   9.9163   0.8896 -1.511335 1.435084 
1 1 1  -29   24   16 o   8.7684   0.7466   81.177   12.914  100.127   18.943   64.726   17.650   9.7594   0.9705   7.7774   1.1347 1.981959 1.493151 
1 1 1  -29   24   17 o   5.5266   1.0063   35.890   11.330   28.497   17.034   41.756   15.173   4.9634   1.5481   6.0899   1.2861 -1.126492 2.012597 
1 1 1  -29   24   18 o   4.1664   0.9560   16.150   10.886  -3.1475   15.904   33.160   14.932   2.9614   1.3212   5.3714   1.3820 -2.409963 1.911906 
1 1 1  -29   24   19 o   7.1969   0.8441   56.897   11.738   67.505   16.861   46.923   16.349   7.9560   1.0597   6.4378   1.3143 1.518173 1.688240 
1 1 1  -29   24   20 o   5.5480   1.0054   35.686   11.274   41.772   16.295   30.097   15.615   6.0184   1.3828   5.0777   1.4598 0.9407229 2.010742 
1 1 1  -29   24   21 o   8.0347   0.7121   69.011   11.409   73.157   15.924   64.638   16.354   8.3069   0.9585   7.7626   1.0534 0.5443120 1.424217 
1 1 1  -29   24   22 o   6.9522   0.8230   53.894   11.079   57.989   15.175   49.220   16.213   7.3421   1.0334   6.5624   1.2813 0.7797298 1.646073 
1 1 1  -29   24   23 o   9.9324   0.6369  104.846   12.595  106.662   17.135  102.712   18.576   10.056   0.8520   9.8085   0.9469 0.2476683 1.273785 
1 1 1  -29   24   24 o   6.5760   0.9222   50.331   11.686   46.603   16.809   53.820   16.258   6.2836   1.3757   6.8685   1.2287 -0.5848246 1.844475 
1 1 1  -29   24   25 o   14.142   0.5648  212.334   15.787  247.028   22.274  177.317   22.378   15.376   0.7243   12.908   0.8668 2.468211 1.129617 
1 1 1  -29   24   26 o   3.6374   1.0092   12.223   11.123   4.0179   17.001   18.364   14.707   3.2662   1.4139   4.0085   1.4403 -0.7422898 2.018347 
1 1 1  -29   25    1 o   8.2825   1.2426   90.450   17.131   99.040   19.413   60.217   36.419   9.7203   0.9986   6.8446   2.2757 2.875646 2.485154 
1 1 1  -29   25    2 o   7.6011   1.2206   52.556   15.743   38.983   17.648  105.451   34.838   5.8313   1.5035   9.3708   1.9233 -3.539564 2.441261 
1 1 1  -29   25    3 o   17.080   0.7725  299.937   23.346  290.777   27.152  325.914   45.724   16.797   0.8082   17.362   1.3168 -0.5650635 1.545020 
1 1 1  -29   25    4 o   7.9694   1.2520   73.704   17.614   73.567   20.383   74.107   35.004   8.2909   1.2292   7.6479   2.1816 0.6429992 2.504032 
1 1 1  -29   25    5 o   17.827   0.7686  328.643   25.131  318.750   29.923  352.328   46.299   17.560   0.8520   18.095   1.2793 -0.5350552 1.537109 
1 1 1  -29   25    6 f   12.568   0.8982  155.509   20.512  137.382   23.880  206.523   40.060   11.433   1.0443   13.703   1.4617 -2.270010 1.796417 
1 1 1  -29   25    7 o   12.491   0.9528  172.333   20.536  175.934   23.938  162.295   39.967   13.006   0.9203   11.975   1.6688 1.030877 1.905683 
1 1 1  -29   25    8 o   10.262   1.0803  116.332   18.317  114.760   21.070  121.197   37.064   10.460   1.0071   10.063   1.9115 0.3968897 2.160561 
1 1 1  -29   25    9 o   5.5129   1.2006   38.850   16.662   52.217   19.178  -2.3024   33.649   6.7742   1.4586   4.2515   1.9074 2.522659 2.401239 
1 1 1  -29   25   10 o   16.206   0.7355  256.034   22.027  225.383   25.947  335.094   41.672   14.723   0.8812   17.688   1.1780 -2.965135 1.471089 
1 1 1  -29   25   11 o   11.746   0.6373  143.993   14.946  142.474   21.702  145.362   20.613   11.671   0.9297   11.820   0.8719 -0.1489773 1.274597 
1 1 1  -29   25   12 o   12.969   0.5987  174.671   15.506  177.493   22.622  172.170   21.295   13.057   0.8663   12.882   0.8265 0.1743803 1.197344 
1 1 1  -29   25   13 o   5.5530   1.0365   35.788   11.660   35.538   17.183   36.002   15.874   5.5166   1.5123   5.5895   1.4178 -0.7285595E-01 2.073004 
1 1 1  -29   25   14 o   12.483   0.6063  162.185   15.119  173.290   21.753  151.808   21.028   12.905   0.8428   12.062   0.8717 0.8426847 1.212521 
1 1 1  -29   25   15 o   11.880   0.6222  147.635   14.741  145.164   21.557  149.804   20.202   11.765   0.9161   11.995   0.8421 -0.2298632 1.244343 
1 1 1  -29   25   16 o   12.364   0.5886  159.046   14.546  166.591   20.837  151.875   20.315   12.655   0.8233   12.073   0.8413 0.5822058 1.177131 
1 1 1  -29   25   17 o   20.536   0.5164  435.791   21.196  451.292   29.843  420.013   30.110   20.920   0.7133   20.153   0.7471 0.7675171 1.032886 
1 1 1  -29   25   18 o   6.1946   0.9227   43.259   11.737   70.494   17.326   20.159   15.956   8.1044   1.0689   4.2848   1.5042 3.819647 1.845329 
1 1 1  -29   25   19 o   6.3584   0.9352   46.438   11.502   47.698   16.495   45.246   16.047   6.4434   1.3243   6.2734   1.3208 0.1700659 1.870333 
1 1 1  -29   25   20 o   4.0253   1.0167   16.808   10.424   23.355   15.737   11.691   13.914   4.4801   1.4962   3.5704   1.3770 0.9097092 2.033387 
1 1 1  -29   25   21 o   4.4760   0.9088   21.695   10.188   39.755   14.243   2.7711   14.580   5.8794   1.2498   3.0726   1.3196 2.806799 1.817522 
1 1 1  -29   25   22 o   7.8075   0.7230   65.691   11.260   61.304   15.262   70.930   16.680   7.5281   1.0136   8.0868   1.0313 -0.5587301 1.446044 
1 1 1  -29   25   23 o   6.2900   0.9230   46.522   11.227   48.491   15.685   44.454   16.077   6.4624   1.2589   6.1176   1.3502 0.3447409 1.845988 
1 1 1  -29   25   24 o   5.0566   1.0258   31.138   11.154   40.396   16.319   23.021   15.281   5.7453   1.4267   4.3679   1.4743 1.377420 2.051564 
1 1 1  -29   26    1 o   4.3060   1.2426   15.060   14.412   15.914   15.959   11.283   33.561   4.0153   1.4911   4.5966   1.9882 -0.5812721 2.485245 
1 1 1  -29   26    2 o   14.712   0.7974  209.532   20.680  186.634   23.652  283.855   42.613   13.365   0.8848   16.059   1.3268 -2.693564 1.594736 
1 1 1  -29   26    3 o   12.957   0.8326  153.916   19.071  126.756   21.686  246.598   40.060   10.957   0.9896   14.957   1.3392 -4.000378 1.665145 
1 1 1  -29   26    4 o   11.234   0.9758  131.809   19.778  121.585   23.091  159.959   38.316   10.677   1.0814   11.792   1.6247 -1.115402 1.951649 
1 1 1  -29   26    5 o   5.9068   1.3371   42.454   16.946   42.521   19.964   42.282   32.055   5.9748   1.6268   5.8388   2.1224 0.1360140 2.674136 
1 1 1  -29   26    6 o   4.2033   1.2566   6.9715   15.936   1.0870   18.360   24.949   32.092   3.3533   1.4605   5.0533   2.0454 -1.699964 2.513282 
1 1 1  -29   26    7 o   4.1057   1.2237   10.643   15.284   11.726   17.410   7.0012   31.915   3.8257   1.5208   4.3857   1.9174 -0.5600674 2.447309 
1 1 1  -29   26    8 o   4.2256   1.1069   16.036   14.822   30.629   17.023 -29.6961   30.136   5.1248   1.5380   3.3264   1.5924 1.798391 2.213855 
1 1 1  -29   26    9 o   12.555   0.8828  166.551   19.484  160.793   22.597  183.235   38.466   12.386   0.9122   12.723   1.5116 -0.3368521 1.765517 
1 1 1  -29   26   10 o   3.9026   1.0797   12.133   12.835   20.533   17.046   1.1367   19.503   4.3678   1.5526   3.4374   1.5009 0.9304585 2.159488 
1 1 1  -29   26   11 f   6.5197   0.9749   49.910   12.900   73.849   18.144   25.444   18.343   8.3066   1.0921   4.7328   1.6152 3.573873 1.949738 
1 1 1  -29   26   12 o   5.1550   1.0743   30.460   12.244   41.847   17.814   20.264   16.856   5.9743   1.4946   4.3358   1.5436 1.638533 2.148637 
1 1 1  -29   26   13 o   6.0648   0.9506   41.151   11.847   62.534   17.525   23.156   16.076   7.6050   1.1522   4.5246   1.5122 3.080389 1.901149 
1 1 1  -29   26   14 o   3.9286   0.8624   11.888   10.352 -18.3415   16.039   33.471   13.553   2.4362   1.1650   5.4209   1.2720 -2.984745 1.724865 
1 1 1  -29   26   15 o   3.5138   0.9810   8.7750   10.737  -0.8616   15.982   16.702   14.495   3.0457   1.3434   3.9818   1.4300 -0.9360228 1.962045 
1 1 1  -29   26   16 o   8.7561   0.7163   82.191   12.525   80.367   18.076   83.874   17.371   8.6436   1.0456   8.8685   0.9794 -0.2249508 1.432651 
1 1 1  -29   26   17 o   9.7082   0.6677  100.732   12.823  118.086   18.276   83.908   17.995   10.584   0.8634   8.8328   1.0186 1.750687 1.335344 
1 1 1  -29   26   18 o   3.7044   0.9464   11.130   10.519  -6.2381   15.656   25.424   14.203   2.7685   1.2654   4.6402   1.4077 -1.871737 1.892780 
1 1 1  -29   26   19 o   7.9131   0.7506   68.135   11.872   67.372   17.002   68.862   16.586   7.8574   1.0819   7.9687   1.0407 -0.1113510 1.501175 
1 1 1  -29   26   20 o   14.524   0.5432  221.591   15.741  232.996   21.976  209.574   22.558   14.936   0.7357   14.111   0.7993 0.8246698 1.086324 
1 1 1  -29   26   21 o   4.2156   1.0027   20.980   10.004   22.019   13.643   19.771   14.712   4.3034   1.3908   4.1278   1.4447 0.1756268 2.005324 
1 1 1  -29   26   22 o   2.7604   0.8585  -0.2980   9.2862   3.5203   12.620  -4.8061   13.713   2.9131   1.2388   2.6077   1.1889 0.3054700 1.717000 
1 1 1  -29   27    1 o   4.9704   1.0877   32.798   14.076   43.959   15.554 -17.6947   33.083   6.2145   1.2935   3.7262   1.7492 2.488304 2.175491 
1 1 1  -29   27    2 o   11.121   0.9447  126.793   18.007  116.982   20.445  160.719   38.020   10.505   0.9731   11.737   1.6196 -1.232786 1.889493 
1 1 1  -29   27    3 o   7.5111   1.2590   60.519   16.221   51.998   18.368   90.720   34.580   6.7061   1.4140   8.3161   2.0835 -1.610009 2.517977 
1 1 1  -29   27    4 o   3.3648   1.1010  -7.1470   15.099  -5.6653   17.258 -11.9820   31.176   2.9678   1.3456   3.7618   1.7431 -0.7939939 2.202032 
1 1 1  -29   27    5 o   8.6822   1.2017   88.124   18.107   85.935   21.116   94.205   35.196   8.8849   1.1883   8.4796   2.0890 0.4052525 2.403314 
1 1 1  -29   27    6 o   6.5590   0.9726   64.762   16.713   98.959   19.583 -26.9114   32.064   9.6397   1.0158   3.4783   1.6588 6.161410 1.945132 
1 1 1  -29   27    7 o   11.380   0.9414  140.032   19.033  135.285   22.235  153.044   36.815   11.289   0.9848   11.470   1.6048 -0.1806517 1.882898 
1 1 1  -29   27    8 o   3.2968   1.0119  -5.4003   14.637   13.931   16.738 -68.2410   30.178   3.8923   1.5077   2.7013   1.3500 1.191009 2.023758 
1 1 1  -29   27    9 o   10.586   0.9654  118.638   18.308  110.099   21.316  142.652   35.746   10.134   1.0518   11.037   1.6193 -0.9037304 1.930896 
1 1 1  -29   27   10 o   7.3901   1.2360   59.466   16.321   49.044   18.915   89.827   32.286   6.4351   1.4978   8.3452   1.9666 -1.910179 2.472037 
1 1 1  -29   27   11 o   12.299   1.0219  189.363   19.504  207.632   22.729  138.332   37.987   14.099   0.8061   10.499   1.8781 3.599936 2.043771 
1 1 1  -29   27   12 o   8.8799   1.1652   99.775   17.052  105.271   19.761   83.751   33.743   9.9175   0.9963   7.8423   2.1066 2.075163 2.330300 
1 1 1  -29   27   13 o   4.3416   1.2306   11.402   14.382   3.0503   16.474   38.161   29.489   3.2437   1.3980   5.4395   2.0255 -2.195833 2.461158 
1 1 1  -29   27   14 o   12.216   0.8806  166.721   18.624  167.255   21.677  165.217   36.397   12.587   0.8611   11.846   1.5363 0.7407761 1.761134 
1 1 1  -29   27   15 o   4.3538   1.1179   21.345   12.480   20.204   16.537   22.854   19.021   4.2414   1.5270   4.4661   1.6331 -0.2246485 2.235783 
1 1 1  -29   27   16 o   6.4600   0.9922   52.395   12.710   66.221   16.609   32.862   19.743   7.7959   1.0653   5.1241   1.6742 2.671804 1.984361 
1 1 1  -29   27   17 o   10.477   0.6891  116.420   14.317  100.262   18.936  137.984   21.876   9.6365   0.9825   11.318   0.9664 -1.681960 1.378137 
1 1 1  -29   27   18 o   5.6800   1.0753   39.073   12.471   31.023   16.382   50.169   19.233   5.0011   1.5106   6.3589   1.5307 -1.357832 2.150566 
1 1 1  -29   27   19 o   5.0729   1.0130   31.590   10.891   38.127   15.524   25.254   15.283   5.6024   1.3917   4.5434   1.4724 1.058985 2.025990 
1 1 1  -29   28    1 o   9.0791   1.1632   98.116   16.735   96.750   18.888  103.104   36.094   9.4842   0.9958   8.6741   2.1025 0.8100882 2.326370 
1 1 1  -29   28    2 o   7.4177   1.2332   57.939   15.496   47.706   17.426   96.608   33.874   6.3525   1.4086   8.4829   2.0247 -2.130421 2.466477 
1 1 1  -29   28    3 o   5.4146   1.3145   36.484   15.847   35.953   18.140   38.193   32.564   5.4076   1.5788   5.4217   2.1022 -0.1405525E-01 2.629052 
1 1 1  -29   28    4 o   6.4782   1.3116   54.297   16.645   54.031   19.221   55.096   33.284   6.7310   1.4690   6.2254   2.1733 0.5055923 2.623200 
1 1 1  -29   28    5 o   5.1365   1.3039   32.939   16.415   34.729   19.203   28.082   31.632   5.2915   1.6426   4.9815   2.0255 0.3100009 2.607824 
1 1 1  -29   28    6 o   5.9813   1.2380   49.678   16.364   57.327   19.021   27.891   32.103   6.9814   1.4108   4.9812   2.0346 2.000206 2.475905 
1 1 1  -29   28    7 o   3.4493   1.0902   0.4765   14.777   7.1803   17.006 -20.1803   29.852   3.4768   1.4561   3.4218   1.6229 0.5495596E-01 2.180377 
1 1 1  -29   28    8 o   9.9352   0.8093  112.597   15.259  139.272   20.666   80.619   22.627   11.452   0.9023   8.4186   1.3439 3.033116 1.618677 
1 1 1  -29   28    9 o   10.336   0.7170  115.249   14.820  113.922   20.883  116.594   21.037   10.274   1.0163   10.397   1.0116 -0.1232653 1.433966 
1 1 1  -29   28   10 o   4.6927   1.0937   26.389   12.051   21.545   17.284   30.972   16.811   4.3441   1.5614   5.0413   1.5319 -0.6971483 2.187378 
1 1 1  -29   28   11 o   5.0715   1.0702   31.188   12.163   41.391   17.157   20.880   17.245   5.8513   1.4684   4.2917   1.5572 1.559612 2.140334 
1 1 1  -29   28   12 o   4.7874   1.1985   29.046   14.734   34.795   17.017   11.825   29.451   5.3192   1.5223   4.2556   1.8516 1.063643 2.397074 
1 1 1  -29   28   13 o   5.3481   1.2605   36.258   14.695   35.646   16.946   38.111   29.506   5.3734   1.5127   5.3228   2.0168 0.5059910E-01 2.521044 
1 1 1  -29   28   14 o   5.0528   1.2859   27.944   14.302   22.348   16.172   48.034   30.642   4.3395   1.5149   5.7660   2.0782 -1.426410 2.571741 
1 1 1  -29   28   15 o   4.0033   1.1654   14.878   13.826   15.880   15.886   11.746   28.075   3.8717   1.4767   4.1349   1.8033 -0.2631872 2.330795 
1 1 1  -29   28   16 o   3.1019   1.0231  -7.0225   13.065  -8.3402   14.928  -2.7074   27.013   2.5877   1.2015   3.6161   1.6562 -1.028437 2.046175 
1 1 1  -29   29    1 o   6.9893   1.2462   51.008   15.126   38.484   17.015   98.206   33.031   5.5622   1.4967   8.4164   1.9931 -2.854215 2.492451 
1 1 1  -29   29    2 o   6.2047   1.2674   50.029   14.944   48.998   16.829   53.873   32.498   6.4135   1.3545   5.9960   2.1425 0.4175377 2.534707 
1 1 1  -29   29    3 o   5.8588   1.2538   49.356   16.853   57.299   19.814   28.578   32.047   6.8413   1.4903   4.8763   2.0167 1.965038 2.507611 
1 1 1  -29   29    4 o   8.1319   1.2283   95.619   18.234  109.287   21.531   60.948   34.291   9.9548   1.0814   6.3091   2.2057 3.645642 2.456553 
1 1 1  -29   29    5 o   10.611   1.1772  156.398   19.607  178.814   23.227  100.822   36.572   12.921   0.8988   8.3017   2.1762 4.619611 2.354451 
1 1 1  -29   29    6 f   7.7697   0.9847   71.468   14.630   49.759   20.101   95.922   21.334   6.2719   1.5979   9.2676   1.1510 -2.995754 1.969314 
1 1 1  -29   29    7 o   12.372   0.6919  164.870   16.830  128.328   22.870  208.035   24.857   10.804   1.0584   13.940   0.8916 -3.136273 1.383899 
1 1 1  -29   29    8 o   8.5330   0.8262   81.451   14.046   72.545   19.350   91.370   20.421   8.0094   1.2079   9.0565   1.1274 -1.047092 1.652335 
1 1 1  -29   29    9 f   3.2269   0.9700   3.7098   11.382  -5.5422   16.560   11.992   15.669   2.8382   1.2988   3.6156   1.4410 -0.7774975 1.939934 
1 1 1  -29   29   10 o   5.0289   1.0607   31.017   11.709   40.383   17.226   22.971   15.965   5.6937   1.4940   4.3640   1.5062 1.329675 2.121468 
1 1 1  -29   29   11 o   7.9404   0.8587   72.593   13.072   59.142   18.500   86.004   18.472   7.0403   1.3631   8.8405   1.0447 -1.800142 1.717440 
1 1 1  -28    0    1 o   10.666   1.0384  123.134   20.272  105.496   29.999  137.959   27.502   9.8183   1.6737   11.514   1.2297 -0.000000 0.000000 
1 1 1  -28    0    2 o   8.0795   1.3010   75.084   18.253   88.298   26.845   63.721   24.894   8.9152   1.6797   7.2438   1.9872 -0.000000 0.000000 
1 1 1  -28    0    3 o   38.685   0.8513  1514.24   65.571  1427.13   93.941  1597.00   91.566   37.579   1.2531   39.791   1.1528 -0.000000 0.000000 
1 1 1  -28    0    4 o   8.6076   1.2104   82.423   18.212  102.438   27.195   66.146   24.524   9.7507   1.5001   7.4644   1.9001 -0.000000 0.000000 
1 1 1  -28    0    5 o   21.360   0.7355  458.575   31.102  524.230   45.985  403.220   42.224   22.775   1.0141   19.944   1.0655 -0.000000 0.000000 
1 1 1  -28    0    6 o   3.8207   1.4573   21.224   15.489   19.262   23.336   22.769   20.708   3.7273   2.0863   3.9140   2.0352 -0.000000 0.000000 
1 1 1  -28    0    7 o   5.5972   1.4873   44.065   16.303   33.506   24.788   52.115   21.642   4.7240   2.2701   6.4705   1.9220 -0.000000 0.000000 
1 1 1  -28    0    8 o   2.6325   1.1990  -0.0617   14.390   4.1762   21.989  -3.2360   19.031   2.8766   1.8116   2.3885   1.5710 -0.000000 0.000000 
1 1 1  -28    0    9 o   3.4238   1.3473   15.740   13.618   20.538   20.766   12.120   18.038   3.7499   2.0123   3.0976   1.7922 -0.000000 0.000000 
1 1 1  -28    0   10 o   2.5765   1.1930  -2.3653   14.662  -0.4051   24.157  -3.5086   18.449   2.8156   1.8220   2.3375   1.5406 -0.000000 0.000000 
1 1 1  -28    0   11 o   3.2830   1.3614   12.123   14.282   17.556   24.645   9.3758   17.525   3.6638   2.1057   2.9022   1.7260 -0.000000 0.000000 
1 1 1  -28    0   12 o   16.566   0.7657  276.046   24.895  305.004   38.467  255.174   32.657   17.302   1.1225   15.830   1.0419 -0.000000 0.000000 
1 1 1  -28    0   13 o   19.401   0.7587  390.713   28.462  331.772   43.208  435.889   37.828   18.028   1.2109   20.774   0.9145 -0.000000 0.000000 
1 1 1  -28    0   14 o   15.182   0.7843  233.488   23.191  247.891   36.382  223.632   30.097   15.555   1.1853   14.808   1.0276 -0.000000 0.000000 
1 1 1  -28    0   15 o   15.098   0.7743  232.092   22.566  237.044   36.072  228.908   28.926   15.198   1.2041   14.998   0.9737 -0.000000 0.000000 
1 1 1  -28    0   16 o   2.9261   1.2736  -3.8839   14.325   23.118   25.280 -16.6559   17.386   4.0046   2.1966   1.8476   1.2895 -0.000000 0.000000 
1 1 1  -28    0   17 o   7.7226   1.3508   80.725   17.114   47.673   28.656   99.050   21.337   5.7188   2.4504   9.7264   1.1375 -0.000000 0.000000 
1 1 1  -28    0   18 o   18.936   0.6953  360.667   26.070  397.965   38.948  330.391   35.090   19.822   0.9880   18.050   0.9786 -0.000000 0.000000 
1 1 1  -28    0   19 o   36.121   0.7853  1317.40   56.528  1319.53   82.176  1315.50   77.883   36.139   1.1395   36.102   1.0808 -0.000000 0.000000 
1 1 1  -28    0   20 o   11.469   0.8150  136.547   18.035  135.685   27.428  137.203   23.938   11.404   1.2397   11.534   1.0582 -0.000000 0.000000 
1 1 1  -28    0   21 o   3.1590   1.7867   13.503   17.354   0.0000   0.0000   13.503   17.354   3.1590   1.7867   3.1590   1.7867 -0.000000 0.000000 
1 1 1  -28    0   22 o   7.2602   1.5486   59.963   19.758   0.0000   0.0000   59.963   19.758   7.2602   1.5486   7.2602   1.5486 -0.000000 0.000000 
1 1 1  -28    0   23 o   11.722   1.0390  141.570   23.920   0.0000   0.0000  141.570   23.920   11.722   1.0390   11.722   1.0390 -0.000000 0.000000 
1 1 1  -28    0   24 o   5.8279   1.8398   43.331   18.850   0.0000   0.0000   43.331   18.850   5.8279   1.8398   5.8279   1.8398 -0.000000 0.000000 
1 1 1  -28    0   25 o   25.864   0.9561  676.010   49.305   0.0000   0.0000  676.010   49.305   25.864   0.9561   25.864   0.9561 -0.000000 0.000000 
1 1 1  -28    0   26 o   3.2281   1.7985   14.667   17.250   0.0000   0.0000   14.667   17.250   3.2281   1.7985   3.2281   1.7985 -0.000000 0.000000 
1 1 1  -28    0   27 o   3.8694   2.0261   22.535   20.633   22.535   20.633   0.0000   0.0000   3.8694   2.0261   3.8694   2.0261 -0.000000 0.000000 
1 1 1  -28    0   28 o   17.389   1.0217  308.145   35.253  308.145   35.253   0.0000   0.0000   17.389   1.0217   17.389   1.0217 -0.000000 0.000000 
1 1 1  -28    0   29 o   3.4868   1.9343   17.465   19.859   17.465   19.859   0.0000   0.0000   3.4868   1.9343   3.4868   1.9343 -0.000000 0.000000 
1 1 1  -28    0   30 o   16.816   1.0223  288.895   34.091  288.895   34.091   0.0000   0.0000   16.816   1.0223   16.816   1.0223 -0.000000 0.000000 
1 1 1  -28    0   31 o   1.8382   1.2743 -13.2027   16.232 -13.2027   16.232   0.0000   0.0000   1.8382   1.2743   1.8382   1.2743 -0.000000 0.000000 
1 1 1  -28    0   32 o   6.7750   1.2401   60.887   15.233   32.062   22.192   86.573   20.949   4.5637   2.1530   8.9863   1.2312 -0.000000 0.000000 
1 1 1  -28    0   33 o   3.2190   1.2869   12.679   13.381   22.718   19.395   3.5602   18.485   3.8309   1.9756   2.6071   1.6498 -0.000000 0.000000 
1 1 1  -28    0   34 o   18.889   0.6907  366.356   25.815  342.961   37.470  387.492   35.616   18.284   1.0322   19.494   0.9181 -0.000000 0.000000 
1 1 1  -28    0   35 o   5.5591   1.4046   42.575   14.300   40.114   20.359   44.972   20.089   5.3170   2.0307   5.8011   1.9411 -0.000000 0.000000 
1 1 1  -28    0   36 o   26.990   0.7049  744.721   37.902  744.737   54.713  744.706   52.556   26.978   1.0173   27.002   0.9761 -0.000000 0.000000 
1 1 1  -28    0   37 o   6.5980   1.1595   57.625   14.600   94.562   20.984   22.967   20.326   9.3959   1.1648   3.8001   2.0052 -0.000000 0.000000 
1 1 1  -28    0   38 o   8.4703   0.9968   80.342   15.474   82.919   22.160   77.889   21.618   8.6205   1.3948   8.3201   1.4245 -0.000000 0.000000 
1 1 1  -28    0   39 o   14.648   0.7191  223.855   20.826  222.839   29.771  224.828   29.143   14.606   1.0309   14.689   1.0027 -0.000000 0.000000 
1 1 1  -28    0   40 o   6.4017   1.3323   53.566   14.807   51.442   20.296   55.983   21.649   6.2594   1.8627   6.5441   1.9054 -0.000000 0.000000 
1 1 1  -28    0   41 o   4.4102   1.2146   26.981   13.297   5.5373   18.429   50.273   19.206   2.6094   1.6496   6.2111   1.7831 -0.000000 0.000000 
1 1 1  -28    0   42 o   3.9996   1.1819   22.496   13.314   43.978   17.925  -3.9367   19.884   5.6982   1.7910   2.3009   1.5428 -0.000000 0.000000 
1 1 1  -28    0   43 o   2.6917   1.2078   5.8518   14.642  -9.8784   26.186   13.008   17.661   2.4462   1.6762   2.9373   1.7393 -0.000000 0.000000 
1 1 1  -28    1    1 f   10.545   0.6673  113.480   13.884  131.328   19.329   94.452   19.957   11.420   0.8462   9.6688   1.0320 1.751417 1.334613 
1 1 1  -28    1    2 o   7.5712   0.8481   59.258   12.428   50.323   17.560   68.225   17.592   6.9272   1.3156   8.2152   1.0707 -1.287910 1.696205 
1 1 1  -28    1    3 o   12.778   0.5882  164.672   14.999  174.765   21.033  154.229   21.395   13.181   0.7979   12.376   0.8644 0.8049812 1.176336 
1 1 1  -28    1    4 o   11.695   0.6041  137.791   14.121  141.073   19.774  134.376   20.171   11.839   0.8351   11.551   0.8731 0.2878580 1.208181 
1 1 1  -28    1    5 o   4.9626   0.9894   25.405   10.914   37.068   15.139   12.787   15.747   5.9285   1.3116   3.9967   1.4818 1.931719 1.978869 
1 1 1  -28    1    6 o   9.2192   0.6725   85.724   12.395   88.916   17.583   82.570   17.475   9.3911   0.9361   9.0474   0.9657 0.3436813 1.344990 
1 1 1  -28    1    7 o   4.2447   0.9987   16.565   10.303   8.9213   14.451   24.465   14.692   3.6349   1.4029   4.8544   1.4219 -1.219512 1.997491 
1 1 1  -28    1    8 o   6.0722   0.9194   38.399   11.110   50.595   15.959   26.930   15.476   7.0694   1.1287   5.0751   1.4515 1.994213 1.838736 
1 1 1  -28    1    9 o   16.185   0.5247  263.258   16.966  246.503   23.722  280.802   24.274   15.656   0.7576   16.713   0.7262 -1.057594 1.049418 
1 1 1  -28    1   10 o   17.865   0.5246  322.108   18.671  296.362   26.790  346.422   26.035   17.163   0.7805   18.566   0.7011 -1.403931 1.049163 
1 1 1  -28    1   11 o   19.197   0.5157  370.479   19.797  361.182   27.882  379.931   28.113   18.953   0.7356   19.441   0.7231 -0.4874897 1.031440 
1 1 1  -28    1   12 o   27.580   0.5214  764.830   28.753  738.238   40.457  791.971   40.872   27.094   0.7466   28.066   0.7281 -0.9725704 1.042876 
1 1 1  -28    1   13 o   14.623   0.5475  215.278   15.995  203.128   22.567  227.545   22.675   14.206   0.7943   15.041   0.7538 -0.8344193 1.095024 
1 1 1  -28    1   14 o   31.577   0.5368  1003.18   33.898  1006.90   47.930  999.455   47.948   31.636   0.7575   31.518   0.7606 0.1179848 1.073503 
1 1 1  -28    1   15 o   29.740   0.5278  889.903   31.372  850.783   44.213  929.568   44.520   29.078   0.7603   30.401   0.7322 -1.323351 1.055521 
1 1 1  -28    1   16 o   15.563   0.5270  244.026   16.371  226.614   23.180  261.353   23.123   15.005   0.7724   16.121   0.7172 -1.116304 1.054021 
1 1 1  -28    1   17 o   3.1087   0.9179   0.4823   9.8020  -6.1686   13.612   7.6447   14.126   2.7003   1.2122   3.5171   1.3788 -0.8167901 1.835887 
1 1 1  -28    1   18 o   12.023   0.5470  145.526   13.150  142.076   18.590  148.981   18.605   11.879   0.7825   12.166   0.7646 -0.2870884 1.094041 
1 1 1  -28    1   19 o   4.8025   0.8773   24.023   9.5303   6.9738   13.781   39.653   13.194   3.4417   1.3578   6.1632   1.1113 -2.721503 1.754596 
1 1 1  -28    1   20 o   13.427   0.5186  181.433   13.925  183.902   19.631  178.932   19.756   13.520   0.7260   13.334   0.7408 0.1855907 1.037240 
1 1 1  -28    1   21 o   9.9887   0.6782   97.875   13.172  113.449   21.889   89.033   16.492   10.584   1.0340   9.3929   0.8779 1.191490 1.356433 
1 1 1  -28    1   22 o   22.849   0.6549  527.660   29.926  524.048   42.249  531.297   42.394   22.770   0.9277   22.928   0.9245 -0.1577873 1.309742 
1 1 1  -28    1   23 o   13.088   0.6900  173.438   18.061  173.545   25.453  173.329   25.632   13.092   0.9721   13.083   0.9796 0.9410858E-02 1.380041 
1 1 1  -28    1   24 o   11.609   0.7228  136.824   16.757  144.249   23.575  129.242   23.823   11.933   0.9878   11.285   1.0555 0.6480532 1.445672 
1 1 1  -28    1   25 o   35.489   0.7523  1280.04   53.395  1291.77   75.270  1268.16   75.755   35.657   1.0555   35.321   1.0724 0.3364334 1.504662 
1 1 1  -28    1   26 o   5.1151   1.0917   26.940   12.573   36.919   17.681   16.733   17.882   5.8646   1.5011   4.3657   1.5855 1.498946 2.183345 
1 1 1  -28    1   27 o   4.1967   1.3657   17.635   13.142   17.635   13.142   0.0000   0.0000   4.1967   1.3657  ?   ?       ?      ? 
1 1 1  -28    1   28 o   13.070   0.7746  174.319   20.239  180.753   28.793  168.036   28.455   13.311   1.0815   12.828   1.1091 0.4833031 1.549108 
1 1 1  -28    1   29 o   10.529   0.8523  113.844   17.932  108.198   25.263  119.579   25.458   10.260   1.2311   10.798   1.1788 -0.5383043 1.704501 
1 1 1  -28    1   30 o   12.928   0.7766  171.942   19.956  193.443   28.220  150.436   28.223   13.760   1.0255   12.096   1.1666 1.663379 1.553248 
1 1 1  -28    1   31 o   4.4222   1.0350   10.286   13.662   39.677   19.345 -18.9568   19.296   6.0149   1.5856   2.8294   1.3307 3.185539 2.069974 
1 1 1  -28    1   32 o   5.4079   1.0611   28.719   11.248   42.555   20.399   22.675   13.483   6.2058   1.6245   4.6100   1.3655 1.595829 2.122162 
1 1 1  -28    1   33 o   9.7952   0.5942   97.857   11.635  100.871   16.434   94.826   16.476   9.9497   0.8259   9.6406   0.8545 0.3090734 1.188360 
1 1 1  -28    1   34 o   14.184   0.5022  204.360   14.245  203.574   19.953  205.177   20.342   14.158   0.7046   14.210   0.7158 -0.5215836E-01 1.004405 
1 1 1  -28    1   35 o   3.5904   0.9446   11.071   9.0713   12.204   12.961   9.9837   12.700   3.6832   1.3479   3.4976   1.3236 0.1855693 1.889157 
1 1 1  -28    1   36 o   4.5598   0.9344   22.154   9.5069   12.538   13.358   32.023   13.533   3.7206   1.3674   5.3990   1.2738 -1.678329 1.868809 
1 1 1  -28    1   37 o   5.4170   0.9055   32.529   9.7046   27.443   13.688   37.668   13.761   4.9676   1.3448   5.8663   1.2129 -0.8987370 1.810984 
1 1 1  -28    1   38 o   13.075   0.5194  175.800   13.555  163.697   19.241  187.723   19.098   12.615   0.7626   13.536   0.7054 -0.9213238 1.038888 
1 1 1  -28    1   39 o   3.3144   0.9215   8.1218   9.0613   4.5158   12.944   11.587   12.689   3.0830   1.2789   3.5458   1.3271 -0.4627690 1.843021 
1 1 1  -28    1   40 o   5.4494   0.8935   33.812   9.6202   27.279   13.555   40.442   13.656   4.8726   1.3463   6.0262   1.1752 -1.153512 1.787058 
1 1 1  -28    1   41 o   6.1970   0.8273   43.787   9.8589   27.384   13.839   60.694   14.049   4.8338   1.3692   7.5602   0.9291 -2.726380 1.654694 
1 1 1  -28    1   42 o   2.8899   0.8623   2.3488   8.8041  -3.7891   12.568   8.2633   12.337   2.5597   1.1555   3.2201   1.2802 -0.6603401 1.724541 
1 1 1  -28    1   43 o   4.5882   0.9395   25.969   10.062   11.647   15.419   36.591   13.278   3.5791   1.4285   5.5974   1.2205 -2.018292 1.878927 
1 1 1  -28    2    1 o   20.697   0.5330  430.779   22.061  433.193   31.079  428.327   31.321   20.756   0.7487   20.638   0.7588 0.1184502 1.065980 
1 1 1  -28    2    2 o   3.4418   0.9981   4.1659   11.004   2.1744   15.474   6.2031   15.651   3.3188   1.3893   3.5647   1.4334 -0.2458928 1.996249 
1 1 1  -28    2    3 o   5.1965   1.0330   28.198   11.199   25.278   15.487   31.398   16.213   4.9392   1.4635   5.4538   1.4582 -0.5146089 2.065964 
1 1 1  -28    2    4 o   10.447   0.6420  110.115   13.399  106.390   19.190  113.659   18.715   10.272   0.9341   10.622   0.8810 -0.3499269 1.283988 
1 1 1  -28    2    5 o   17.184   0.5305  296.824   18.222  282.858   25.584  311.204   25.960   16.772   0.7627   17.596   0.7377 -0.8234177 1.061071 
1 1 1  -28    2    6 o   12.926   0.5753  168.868   14.795  186.001   20.748  151.142   21.104   13.600   0.7628   12.251   0.8613 1.349831 1.150516 
1 1 1  -28    2    7 o   7.7480   0.7461   60.826   11.516   54.677   16.279   66.985   16.294   7.3509   1.1073   8.1451   1.0002 -0.7942271 1.492171 
1 1 1  -28    2    8 o   8.6476   0.7002   75.489   12.098   80.016   17.264   71.121   16.958   8.9040   0.9695   8.3912   1.0105 0.5127764 1.400333 
1 1 1  -28    2    9 o   4.6432   1.0004   21.365   10.436   13.719   14.392   29.844   15.154   3.9706   1.4250   5.3158   1.4044 -1.345220 2.000712 
1 1 1  -28    2   10 o   9.7030   0.6477   95.622   12.479   86.183   18.128  104.121   17.203   9.2387   0.9811   10.167   0.8460 -0.9285984 1.295478 
1 1 1  -28    2   11 o   23.339   0.5145  547.638   24.015  558.000   34.060  537.394   33.866   23.560   0.7228   23.119   0.7324 0.4407101 1.029047 
1 1 1  -28    2   12 o   19.299   0.5176  374.697   19.966  387.603   28.129  361.591   28.345   19.636   0.7162   18.962   0.7474 0.6747150 1.035209 
1 1 1  -28    2   13 o   25.630   0.5145  660.562   26.370  645.830   37.289  675.299   37.295   25.342   0.7357   25.917   0.7195 -0.5748806 1.029059 
1 1 1  -28    2   14 o   15.688   0.5263  247.849   16.481  229.488   23.272  266.322   23.343   15.102   0.7705   16.275   0.7171 -1.173648 1.052608 
1 1 1  -28    2   15 o   25.267   0.5079  641.998   25.660  658.503   36.385  625.668   36.193   25.592   0.7109   24.943   0.7255 0.6490040 1.015736 
1 1 1  -28    2   16 o   17.431   0.5139  305.680   17.905  318.129   25.367  293.322   25.275   17.787   0.7131   17.076   0.7401 0.7111931 1.027750 
1 1 1  -28    2   17 o   25.296   0.4997  643.278   25.276  628.391   35.466  658.646   36.033   24.998   0.7094   25.594   0.7039 -0.5958042 0.9993527 
1 1 1  -28    2   18 o   38.053   0.5654  1458.39   43.020  1421.80   60.630  1495.49   61.051   37.570   0.8069   38.536   0.7921 -0.9664688 1.130722 
1 1 1  -28    2   19 o   16.048   0.4965  259.030   15.932  264.698   22.502  253.334   22.559   16.225   0.6934   15.871   0.7107 0.3542786 0.9929563 
1 1 1  -28    2   20 o   19.759   0.5706  392.754   21.613  395.576   36.195  391.190   26.943   19.793   0.9143   19.725   0.6830 0.6810188E-01 1.141243 
1 1 1  -28    2   21 f   16.610   0.5979  288.667   18.665  244.973   30.992  313.535   23.381   15.560   0.9959   17.661   0.6619 -2.100952 1.195824 
1 1 1  -28    2   22 o   4.7961   0.7304   20.839   10.735 -34.0666   17.527   53.802   13.581   2.2970   1.1257   7.2951   0.9308 -4.998173 1.460703 
1 1 1  -28    2   23 o   6.2936   0.9987   41.315   12.788   58.524   18.565   25.776   17.641   7.5753   1.2254   5.0120   1.5774 2.563282 1.997444 
1 1 1  -28    2   24 o   16.377   0.6527  271.206   21.376  264.336   29.989  278.302   30.476   16.165   0.9276   16.589   0.9186 -0.4233875 1.305463 
1 1 1  -28    2   25 o   7.8276   0.9413   64.688   14.065   47.132   19.704   82.926   20.082   6.6296   1.5187   9.0255   1.1125 -2.395955 1.882572 
1 1 1  -28    2   26 o   13.396   0.7156  180.887   19.172  180.887   19.172   0.0000   0.0000   13.396   0.7156  ?   ?       ?      ? 
1 1 1  -28    2   27 o   5.1027   1.3586   27.750   14.112   27.750   14.112   0.0000   0.0000   5.1027   1.3586  ?   ?       ?      ? 
1 1 1  -28    2   28 o   14.182   1.0242  204.779   29.050  204.779   29.050   0.0000   0.0000   14.182   1.0242  ?   ?       ?      ? 
1 1 1  -28    2   29 o   3.9307   1.0281   5.8992   12.584 -14.6718   17.789   26.503   17.803   2.8218   1.3107   5.0395   1.5844 -2.217768 2.056298 
1 1 1  -28    2   30 o   8.0923   1.0374   70.486   16.148   52.158   22.757   89.072   22.917   6.8939   1.6685   9.2907   1.2333 -2.396777 2.074857 
1 1 1  -28    2   31 o   13.411   0.6765  190.844   16.550  165.281   29.170  202.980   20.098   12.659   1.1521   14.163   0.7095 -1.503957 1.353090 
1 1 1  -28    2   32 o   7.6848   0.8956   62.541   12.311   61.902   22.130   62.828   14.815   7.5318   1.5215   7.8378   0.9451 -0.3060064 1.791106 
1 1 1  -28    2   33 o   6.5819   0.7962   45.690   10.094   35.650   14.000   56.563   14.568   5.7428   1.2540   7.4211   0.9816 -1.678292 1.592494 
1 1 1  -28    2   34 o   9.4099   0.6056   90.623   11.384   85.256   16.031   96.081   16.167   9.1232   0.8786   9.6965   0.8337 -0.5733538 1.211165 
1 1 1  -28    2   35 o   9.6814   0.5956   97.233   11.298  118.691   15.937   75.553   16.019   10.796   0.7381   8.5669   0.9349 2.228988 1.191141 
1 1 1  -28    2   36 o   8.1521   0.6679   69.150   10.732   55.674   15.093   82.930   15.262   7.3177   1.0312   8.9865   0.8492 -1.668802 1.335883 
1 1 1  -28    2   37 o   9.7198   0.5896   97.346   11.446  102.010   16.091   92.570   16.285   9.9643   0.8074   9.4753   0.8594 0.4890070 1.179165 
1 1 1  -28    2   38 o   6.2899   0.8037   43.103   9.8017   48.473   13.601   37.300   14.138   6.7934   1.0011   5.7864   1.2576 1.007013 1.607346 
1 1 1  -28    2   39 o   6.9970   0.7302   51.926   10.211   54.571   14.587   49.385   14.299   7.1780   1.0161   6.8159   1.0489 0.3621173 1.460371 
1 1 1  -28    2   40 o   3.4014   0.8920   8.4115   8.9318  -2.5885   12.748   19.017   12.518   2.6672   1.1869   4.1355   1.3317 -1.468233 1.783903 
1 1 1  -28    2   41 o   3.6929   0.9652   13.653   9.6293   8.4474   14.773   17.499   12.697   3.4145   1.3858   3.9714   1.3438 -0.5569086 1.930344 
1 1 1  -28    2   42 o   9.5398   0.6664   96.680   12.486  101.873   19.782   93.241   16.097   9.6965   1.0201   9.3831   0.8578 0.3134060 1.332799 
1 1 1  -28    2   43 o   10.493   0.6463  121.048   13.101  105.846   20.476  131.585   17.047   9.8095   1.0437   11.177   0.7626 -1.367151 1.292639 
1 1 1  -28    3    1 o   20.446   0.5334  420.346   21.810  409.325   30.624  431.689   31.068   20.174   0.7590   20.719   0.7497 -0.5452232 1.066863 
1 1 1  -28    3    2 o   26.252   0.5351  693.280   28.085  708.902   39.594  677.461   39.843   26.552   0.7456   25.953   0.7676 0.5997353 1.070108 
1 1 1  -28    3    3 o   4.7816   1.0562   23.154   11.271   26.490   15.916   19.799   15.962   5.0464   1.4805   4.5168   1.5068 0.5296803 2.112435 
1 1 1  -28    3    4 o   20.610   0.5218  426.958   21.504  415.552   30.243  438.622   30.582   20.330   0.7438   20.889   0.7320 -0.5584736 1.043593 
1 1 1  -28    3    5 o   18.730   0.5264  353.003   19.690  375.614   27.880  330.506   27.810   19.332   0.7211   18.128   0.7671 1.203905 1.052789 
1 1 1  -28    3    6 o   20.832   0.5195  436.286   21.643  432.534   30.626  440.028   30.590   20.742   0.7382   20.922   0.7310 -0.1799870 1.038952 
1 1 1  -28    3    7 o   14.776   0.5440  219.563   16.075  222.934   22.914  216.295   22.557   14.887   0.7696   14.664   0.7691 0.2233028 1.088041 
1 1 1  -28    3    8 o   10.108   0.6305  103.148   12.717  110.756   17.954   95.489   18.015   10.486   0.8561   9.7302   0.9257 0.7554855 1.260907 
1 1 1  -28    3    9 o   25.335   0.5191  645.447   26.301  633.910   37.257  656.907   37.134   25.108   0.7419   25.562   0.7263 -0.4543285 1.038281 
1 1 1  -28    3   10 o   21.068   0.5116  446.190   21.557  449.099   30.636  443.337   30.339   21.136   0.7247   21.000   0.7223 0.1356506 1.023246 
1 1 1  -28    3   11 o   8.5142   0.6998   72.994   11.884   80.963   17.284   65.848   16.366   8.9557   0.9650   8.0727   1.0137 0.8830032 1.399525 
1 1 1  -28    3   12 o   11.865   0.5934  141.841   14.076  139.406   20.047  144.209   19.770   11.763   0.8521   11.967   0.8260 -0.2036266 1.186756 
1 1 1  -28    3   13 o   19.017   0.5111  363.612   19.441  366.528   27.633  360.754   27.356   19.093   0.7237   18.942   0.7221 0.1507549 1.022292 
1 1 1  -28    3   14 o   21.795   0.5062  477.658   22.053  498.570   31.340  457.147   31.037   22.270   0.7036   21.321   0.7279 0.9490967 1.012377 
1 1 1  -28    3   15 o   7.8039   0.7565   61.676   11.795   65.206   16.754   58.206   16.609   8.0277   1.0435   7.5800   1.0956 0.4476819 1.513035 
1 1 1  -28    3   16 f   20.190   0.5015  409.889   20.233  387.766   28.422  432.617   28.808   19.635   0.7237   20.745   0.6944 -1.109236 1.002968 
1 1 1  -28    3   17 o   5.7111   0.9432   34.874   10.584   38.589   14.372   30.472   15.645   6.0563   1.2286   5.3658   1.4314 0.6904917 1.886345 
1 1 1  -28    3   18 o   6.3311   0.8346   41.179   10.300   34.037   14.051   49.475   15.143   5.6744   1.2698   6.9878   1.0835 -1.313417 1.669252 
1 1 1  -28    3   19 o   14.546   0.6133  218.281   16.919  197.172   28.129  230.247   21.178   13.961   1.0074   15.131   0.6998 -1.170678 1.226644 
1 1 1  -28    3   20 o   15.887   0.5752  251.611   17.669  264.852   29.293  244.038   22.153   16.197   0.9043   15.576   0.7111 0.6214190 1.150390 
1 1 1  -28    3   21 o   3.6766   1.0121   9.0395   10.581   3.1597   18.026   12.130   13.069   3.5985   1.5024   3.7546   1.3566 -0.1561055 2.024252 
1 1 1  -28    3   22 o   17.808   0.5726  320.956   19.548  315.563   32.524  324.006   24.458   17.668   0.9204   17.947   0.6814 -0.2785130 1.145201 
1 1 1  -28    3   23 o   19.071   0.6479  367.842   24.678  343.580   34.676  392.741   35.128   18.428   0.9408   19.714   0.8909 -1.286133 1.295750 
1 1 1  -28    3   24 o   7.0996   0.9991   55.459   14.055   24.433   19.929   86.161   19.825   4.9889   1.6836   9.2102   1.0762 -4.221226 1.998212 
1 1 1  -28    3   25 f   12.810   0.9664  166.372   24.761  166.372   24.761   0.0000   0.0000   12.810   0.9664  ?   ?       ?      ? 
1 1 1  -28    3   26 o   6.6865   1.0706   45.510   14.317   45.510   14.317   0.0000   0.0000   6.6865   1.0706  ?   ?       ?      ? 
1 1 1  -28    3   27 o   9.9750   0.8301  100.618   16.560  100.618   16.560   0.0000   0.0000   9.9750   0.8301  ?   ?       ?      ? 
1 1 1  -28    3   28 o   9.5996   0.8242   93.246   15.825   93.246   15.825   0.0000   0.0000   9.5996   0.8242  ?   ?       ?      ? 
1 1 1  -28    3   29 o   8.6643   0.9899   79.194   16.590   92.338   23.636   66.432   23.291   9.4716   1.2477   7.8570   1.5372 1.614675 1.979856 
1 1 1  -28    3   30 o   14.493   0.7304  215.203   21.132  205.891   30.325  223.994   29.465   14.176   1.0696   14.810   0.9948 -0.6340961 1.460705 
1 1 1  -28    3   31 o   22.041   0.6066  498.357   24.880  483.125   43.756  505.635   30.245   21.718   1.0074   22.364   0.6762 -0.6463032 1.213264 
1 1 1  -28    3   32 o   14.311   0.6313  209.022   16.900  208.930   29.659  209.066   20.566   14.258   1.0401   14.365   0.7158 -0.1073103 1.262638 
1 1 1  -28    3   33 o   6.2423   1.0072   43.346   11.906   37.327   20.983   46.204   14.458   5.7986   1.6996   6.6861   1.0812 -0.8874922 2.014325 
1 1 1  -28    3   34 o   12.275   0.5262  154.082   12.751  124.624   17.832  184.905   18.241   11.050   0.8069   13.501   0.6756 -2.450609 1.052345 
1 1 1  -28    3   35 o   6.2339   0.8424   42.496   10.133   54.804   14.162   29.585   14.504   7.2865   0.9718   5.1813   1.3764 2.105258 1.684868 
1 1 1  -28    3   36 o   26.547   0.4937  717.998   26.203  735.703   36.934  700.056   37.180   26.885   0.6869   26.210   0.7093 0.6746254 0.9873636 
1 1 1  -28    3   37 o   9.7858   0.5934   98.927   11.518   83.977   16.147  114.417   16.436   9.0107   0.8960   10.561   0.7781 -1.550164 1.186702 
1 1 1  -28    3   38 o   8.3250   0.6999   72.550   11.557   74.824   17.601   70.827   15.322   8.4160   1.0457   8.2341   0.9304 0.1819172 1.399708 
1 1 1  -28    3   39 o   2.8043   0.8704  -0.9650   9.3193  -2.2266   14.266  -0.0258   12.309   2.8475   1.2619   2.7611   1.1992 0.8636832E-01 1.740813 
1 1 1  -28    3   40 o   5.8105   0.9047   31.400   11.043   70.157   19.065   11.833   13.546   8.0275   1.1875   3.5936   1.3653 4.433945 1.809489 
1 1 1  -28    3   41 o   10.968   0.6750  126.547   13.944  133.841   24.378  123.000   16.999   11.087   1.0994   10.849   0.7835 0.2384987 1.350002 
1 1 1  -28    3   42 o   5.5783   1.0828   20.266   12.066   82.663   27.182   4.9533   13.466   8.0681   1.7360   3.0886   1.2947 4.979485 2.165613 
1 1 1  -28    3   43 o   3.4540   1.0776  -2.1265   11.244   23.670   26.680  -7.6973   12.398   4.5519   1.8566   2.3562   1.0944 2.195709 2.155121 
1 1 1  -28    4    1 o   8.0989   0.7699   66.374   12.471   67.223   17.708   65.538   17.565   8.1506   1.0863   8.0473   1.0914 0.1032543 1.539840 
1 1 1  -28    4    2 o   8.8842   0.7381   79.970   13.058   71.219   18.401   88.848   18.534   8.3885   1.0968   9.3799   0.9880 -0.9914484 1.476141 
1 1 1  -28    4    3 o   13.450   0.5812  182.162   15.630  185.843   22.052  178.447   22.156   13.588   0.8115   13.312   0.8322 0.2753897 1.162330 
1 1 1  -28    4    4 o   23.038   0.5212  533.581   24.010  544.547   34.122  522.825   33.792   23.273   0.7331   22.803   0.7410 0.4702263 1.042309 
1 1 1  -28    4    5 o   7.5832   0.8522   60.955   11.942   88.441   17.255   35.684   16.545   9.3647   0.9213   5.8017   1.4341 3.563011 1.704479 
1 1 1  -28    4    6 o   17.015   0.5257  291.524   17.843  317.194   25.310  266.159   25.159   17.765   0.7124   16.266   0.7734 1.499113 1.051459 
1 1 1  -28    4    7 o   30.432   0.5388  931.976   32.771  970.932   46.316  892.920   46.375   31.073   0.7453   29.791   0.7783 1.281969 1.077614 
1 1 1  -28    4    8 o   19.244   0.5149  372.663   19.785  348.450   27.967  396.924   27.995   18.614   0.7512   19.873   0.7043 -1.259388 1.029779 
1 1 1  -28    4    9 o   11.250   0.6151  128.090   13.767  114.630   19.642  141.089   19.303   10.661   0.9212   11.838   0.8153 -1.177478 1.230150 
1 1 1  -28    4   10 o   10.461   0.6297  110.115   13.072  129.761   18.990   92.423   18.021   11.351   0.8365   9.5707   0.9414 1.780308 1.259371 
1 1 1  -28    4   11 o   39.974   0.5935  1609.50   47.448  1614.67   67.053  1604.31   67.150   40.039   0.8373   39.909   0.8413 0.1299210 1.186964 
1 1 1  -28    4   12 o   23.055   0.5102  534.424   23.524  534.966   33.275  533.883   33.261   23.067   0.7213   23.044   0.7217 0.2343750E-01 1.020324 
1 1 1  -28    4   13 o   17.128   0.5259  295.757   17.961  321.516   25.350  269.790   25.452   17.883   0.7088   16.373   0.7773 1.510376 1.051898 
1 1 1  -28    4   14 o   19.260   0.5112  373.046   19.691  368.992   27.785  377.135   27.909   19.155   0.7253   19.366   0.7206 -0.2108974 1.022389 
1 1 1  -28    4   15 o   13.614   0.5500  186.965   14.941  198.915   20.962  174.625   21.302   14.061   0.7454   13.168   0.8089 0.8935041 1.099947 
1 1 1  -28    4   16 o   24.882   0.5055  623.096   25.132  653.930   35.483  592.057   35.600   25.504   0.6956   24.260   0.7337 1.243788 1.011056 
1 1 1  -28    4   17 o   21.227   0.4968  452.419   21.074  433.762   29.182  472.753   30.465   20.770   0.7025   21.683   0.7025 -0.9134293 0.9935022 
1 1 1  -28    4   18 o   25.349   0.6052  656.907   29.223  617.146   48.689  679.295   36.536   24.707   0.9854   25.991   0.7029 -1.283854 1.210345 
1 1 1  -28    4   19 o   9.7913   0.7037   98.097   13.263   92.586   21.607  101.429   16.801   9.5519   1.1310   10.031   0.8375 -0.4787550 1.407321 
1 1 1  -28    4   20 o   8.7690   0.7297   76.870   12.501   82.387   20.235   73.465   15.898   9.0102   1.1229   8.5278   0.9322 0.4824514 1.459392 
1 1 1  -28    4   21 o   6.3708   0.9104   40.033   11.275   56.892   18.137   29.414   14.394   7.4756   1.2131   5.2661   1.3579 2.209468 1.820825 
1 1 1  -28    4   22 o   29.144   0.6089  861.484   33.761  844.803   57.071  870.464   41.874   28.882   0.9880   29.407   0.7120 -0.5243778 1.217811 
1 1 1  -28    4   23 o   13.620   0.6087  186.235   15.896  191.166   26.725  183.535   19.774   13.740   0.9725   13.500   0.7324 0.2407379 1.217427 
1 1 1  -28    4   24 o   8.5478   0.8397   74.342   14.325   67.826   19.824   81.460   20.721   8.1527   1.2158   8.9429   1.1585 -0.7902145 1.679406 
1 1 1  -28    4   25 o   6.2752   1.1501   41.356   13.902   41.356   13.902   0.0000   0.0000   6.2752   1.1501  ?   ?       ?      ? 
1 1 1  -28    4   26 o   15.914   0.6947  255.183   22.110  255.183   22.110   0.0000   0.0000   15.914   0.6947  ?   ?       ?      ? 
1 1 1  -28    4   27 o   7.9016   0.9611   63.391   15.189   63.391   15.189   0.0000   0.0000   7.9016   0.9611  ?   ?       ?      ? 
1 1 1  -28    4   28 o   15.226   0.6941  233.831   21.136  233.831   21.136   0.0000   0.0000   15.226   0.6941  ?   ?       ?      ? 
1 1 1  -28    4   29 o   4.5958   1.6785   18.852   20.084   18.852   20.084   0.0000   0.0000   4.5958   1.6785  ?   ?       ?      ? 
1 1 1  -28    4   30 o   8.9806   0.8563   88.408   13.274   74.359   24.021   94.584   15.926   8.3082   1.5008   9.6529   0.8249 -1.344702 1.712614 
1 1 1  -28    4   31 o   15.950   0.6236  266.017   18.485  239.676   31.904  279.327   22.680   15.280   1.0440   16.619   0.6823 -1.339003 1.247173 
1 1 1  -28    4   32 o   3.9801   0.9772   7.5529   10.560   30.737   17.483  -5.7667   13.251   5.3143   1.5495   2.6459   1.1912 2.668480 1.954455 
1 1 1  -28    4   33 o   12.300   0.6514  151.140   15.024  166.484   26.839  144.137   18.131   12.695   1.0571   11.904   0.7615 0.7908373 1.302835 
1 1 1  -28    4   34 f   16.403   0.5097  273.553   16.682  273.469   24.439  273.627   22.827   16.392   0.7455   16.415   0.6953 -0.2341843E-01 1.019403 
1 1 1  -28    4   35 o   2.3249   0.7750 -16.0676   9.2484  -5.6531   14.354 -23.4596   12.093   2.7556   1.2403   1.8942   0.9297 0.8614070 1.550025 
1 1 1  -28    4   36 o   14.216   0.6440  214.148   16.905  192.902   29.455  224.583   20.643   13.584   1.0842   14.848   0.6951 -1.264415 1.287928 
1 1 1  -28    4   37 o   18.049   0.5966  333.481   20.235  343.170   35.414  328.784   24.656   18.150   0.9756   17.948   0.6869 0.2024651 1.193125 
1 1 1  -28    4   38 o   14.924   0.6186  235.435   17.299  220.619   29.652  243.079   21.299   14.453   1.0258   15.396   0.6917 -0.9427338 1.237240 
1 1 1  -28    4   39 o   3.8506   0.9179   6.6738   9.9268   33.153   16.192  -9.2725   12.565   5.3361   1.4702   2.3650   1.0996 2.971096 1.835877 
1 1 1  -28    4   40 o   5.9843   0.9576   44.104   11.514   26.226   18.453   55.502   14.733   4.7568   1.6200   7.2119   1.0214 -2.455163 1.915133 
1 1 1  -28    4   41 o   12.280   0.7476  148.377   16.174  197.714   33.231  133.062   18.515   13.306   1.2487   11.254   0.8226 2.052519 1.495289 
1 1 1  -28    4   42 o   9.9421   0.6521  105.479   12.762  108.150   19.948  103.628   16.605   9.9916   0.9982   9.8927   0.8393 0.9893417E-01 1.304162 
1 1 1  -28    5    1 o   19.432   0.5363  379.766   20.803  349.416   29.117  411.414   29.733   18.635   0.7812   20.228   0.7349 -1.592928 1.072603 
1 1 1  -28    5    2 f   21.537   0.5281  466.403   22.741  450.853   31.986  482.296   32.337   21.172   0.7554   21.901   0.7383 -0.7286625 1.056225 
1 1 1  -28    5    3 o   9.8907   0.6767   98.726   13.374   93.285   18.776  104.328   19.053   9.6122   0.9767   10.169   0.9368 -0.5569420 1.353349 
1 1 1  -28    5    4 o   8.5347   0.7439   73.976   12.599   84.886   17.875   63.204   17.761   9.1695   0.9747   7.8999   1.1241 1.269652 1.487856 
1 1 1  -28    5    5 o   23.079   0.5210  535.566   24.047  544.019   34.037  527.141   33.978   23.261   0.7316   22.896   0.7420 0.3654270 1.042043 
1 1 1  -28    5    6 o   14.164   0.5577  201.951   15.749  181.766   22.036  223.027   22.517   13.437   0.8200   14.891   0.7561 -1.454659 1.115353 
1 1 1  -28    5    7 o   16.313   0.5322  267.704   17.295  237.256   24.131  299.864   24.800   15.355   0.7857   17.272   0.7179 -1.916364 1.064342 
1 1 1  -28    5    8 o   9.9421   0.6562  100.300   12.872   80.618   18.023  120.791   18.389   8.9328   1.0088   10.951   0.8396 -2.018695 1.312483 
1 1 1  -28    5    9 o   12.262   0.6003  151.594   14.543  184.033   21.063  122.047   20.103   13.524   0.7787   11.001   0.9137 2.523340 1.200524 
1 1 1  -28    5   10 o   7.4475   0.8589   58.588   11.904   84.585   17.246   34.935   16.451   9.1554   0.9419   5.7396   1.4365 3.415794 1.717740 
1 1 1  -28    5   11 o   11.848   0.5949  141.262   14.077  152.459   20.246  130.782   19.586   12.304   0.8227   11.392   0.8596 0.9119139 1.189880 
1 1 1  -28    5   12 o   16.433   0.5219  271.701   17.146  268.316   24.548  274.926   23.959   16.332   0.7515   16.535   0.7245 -0.2034302 1.043895 
1 1 1  -28    5   13 o   9.3462   0.6709   88.390   12.508   81.764   17.788   94.871   17.592   8.9951   0.9888   9.6973   0.9071 -0.7021847 1.341806 
1 1 1  -28    5   14 o   22.242   0.5066  497.534   22.536  501.718   31.768  493.294   31.976   22.338   0.7111   22.147   0.7219 0.1901760 1.013293 
1 1 1  -28    5   15 o   21.989   0.5043  486.514   22.149  457.171   31.239  516.177   31.409   21.319   0.7327   22.660   0.6930 -1.341024 1.008514 
1 1 1  -28    5   16 o   8.2529   0.6868   68.779   11.330   67.596   15.704   70.063   16.363   8.1800   0.9599   8.3259   0.9826 -0.1459007 1.373681 
1 1 1  -28    5   17 o   6.0842   0.8945   39.474   10.642   46.970   14.370   30.369   15.837   6.8109   1.0549   5.3575   1.4449 1.453436 1.788990 
1 1 1  -28    5   18 o   29.260   0.6296  880.471   34.905  809.655   58.452  919.721   43.517   28.282   1.0334   30.237   0.7196 -1.955345 1.259228 
1 1 1  -28    5   19 o   6.0682   1.0101   39.133   11.932   38.970   18.523   39.248   15.599   6.0458   1.5305   6.0906   1.3188 -0.4479933E-01 2.020279 
1 1 1  -28    5   20 o   29.763   0.6172  898.997   34.971  876.788   58.951  911.058   43.441   29.435   1.0014   30.090   0.7218 -0.6553688 1.234427 
1 1 1  -28    5   21 o   16.377   0.5998  280.920   18.525  236.432   30.452  307.056   23.340   15.281   0.9964   17.474   0.6679 -2.193090 1.199529 
1 1 1  -28    5   22 o   15.002   0.6101  234.394   17.239  204.449   28.746  251.213   21.543   14.203   1.0120   15.801   0.6817 -1.598436 1.220160 
1 1 1  -28    5   23 o   13.693   0.6049  186.834   16.010  198.908   26.622  179.993   20.039   14.019   0.9495   13.366   0.7496 0.6531401 1.209727 
1 1 1  -28    5   24 o   25.743   0.9377  671.047   48.278  671.047   48.278   0.0000   0.0000   25.743   0.9377  ?   ?       ?      ? 
1 1 1  -28    5   25 o   2.4598   1.1261  -8.3219   12.470  -8.3219   12.470   0.0000   0.0000   2.4598   1.1261  ?   ?       ?      ? 
1 1 1  -28    5   26 o   9.4241   0.8346   89.799   15.731   89.799   15.731   0.0000   0.0000   9.4241   0.8346  ?   ?       ?      ? 
1 1 1  -28    5   27 o   9.2177   0.8467   85.998   15.609   85.998   15.609   0.0000   0.0000   9.2177   0.8467  ?   ?       ?      ? 
1 1 1  -28    5   28 o   7.2298   1.0151   53.247   14.679   53.247   14.679   0.0000   0.0000   7.2298   1.0151  ?   ?       ?      ? 
1 1 1  -28    5   29 o   3.3544   0.9146   3.9573   10.252   16.791   12.782 -19.1868   17.165   4.0955   1.3476   2.6133   1.2369 1.482185 1.829166 
1 1 1  -28    5   30 o   5.3871   1.0336   28.954   11.263   43.125   18.800   21.021   14.067   6.2855   1.5136   4.4888   1.4079 1.796770 2.067174 
1 1 1  -28    5   31 o   9.7444   0.7414   94.559   13.652  106.712   24.136   88.841   16.555   10.154   1.1885   9.3350   0.8867 0.8188200 1.482857 
1 1 1  -28    5   32 o   9.7202   0.7158   95.933   13.165  100.627   22.843   93.599   16.109   9.8558   1.1589   9.5845   0.8404 0.2712822 1.431509 
1 1 1  -28    5   33 o   14.212   0.6466  211.068   16.861  196.711   30.043  217.669   20.371   13.779   1.0902   14.646   0.6954 -0.8677378 1.293146 
1 1 1  -28    5   34 o   6.8421   0.9227   50.974   11.778   47.589   19.681   52.863   14.702   6.5354   1.5323   7.1488   1.0283 -0.6134405 1.845356 
1 1 1  -28    5   35 o   5.8467   1.0308   36.293   11.452   44.262   20.114   32.471   13.930   6.2577   1.6007   5.4358   1.2991 0.8218141 2.061526 
1 1 1  -28    5   36 o   13.586   0.6459  197.519   16.288  170.414   27.736  211.788   20.124   12.758   1.0870   14.414   0.6981 -1.655954 1.291838 
1 1 1  -28    5   37 o   5.4676   1.0500   33.332   11.337   36.016   19.530   31.968   13.922   5.5855   1.6403   5.3497   1.3114 0.2358479 2.100091 
1 1 1  -28    5   38 o   8.2245   0.6984   69.491   11.320   88.461   17.524   55.906   14.829   9.1775   0.9547   7.2715   1.0197 1.906083 1.396898 
1 1 1  -28    5   39 o   8.5580   0.6796   76.490   11.574   85.268   17.457   69.605   15.460   8.9872   0.9712   8.1288   0.9509 0.8583965 1.359254 
1 1 1  -28    5   40 o   2.6564   0.8424  -3.2905   9.1939  -4.8630   14.197  -2.1547   12.066   2.7045   1.2238   2.6083   1.1580 0.9621429E-01 1.684843 
1 1 1  -28    5   41 o   2.8950   0.9044  -1.2132   9.6750   3.8513   16.866  -3.6971   11.812   3.3007   1.4185   2.4892   1.1223 0.8115451 1.808787 
1 1 1  -28    5   42 o   7.8404   0.7609   66.025   11.751   77.235   18.711   58.725   15.100   8.3464   1.1209   7.3344   1.0294 1.011946 1.521872 
1 1 1  -28    6    1 o   13.994   0.5850  197.386   16.341  182.607   23.036  212.356   23.185   13.463   0.8556   14.525   0.7981 -1.062318 1.170012 
1 1 1  -28    6    2 o   16.629   0.5454  278.156   18.137  275.255   25.479  281.137   25.823   16.541   0.7702   16.716   0.7724 -0.1755085 1.090789 
1 1 1  -28    6    3 o   12.236   0.6022  150.826   14.738  150.464   20.778  151.193   20.907   12.221   0.8501   12.251   0.8533 -0.2925777E-01 1.204454 
1 1 1  -28    6    4 o   19.229   0.5275  371.892   20.278  360.803   28.641  383.037   28.715   18.940   0.7561   19.518   0.7356 -0.5778847 1.054903 
1 1 1  -28    6    5 o   8.4904   0.7380   72.859   12.523   69.307   17.541   76.552   17.886   8.2780   1.0595   8.7028   1.0276 -0.4247894 1.475963 
1 1 1  -28    6    6 o   27.432   0.5298  757.126   29.039  797.127   41.183  717.574   40.951   28.157   0.7313   26.708   0.7667 1.449095 1.059521 
1 1 1  -28    6    7 o   4.0918   1.0083   13.660   10.726   23.764   15.363   4.0500   14.983   4.8084   1.4652   3.3751   1.3856 1.433241 2.016593 
1 1 1  -28    6    8 o   14.502   0.5393  211.381   15.633  202.748   21.782  220.550   22.449   14.196   0.7672   14.807   0.7580 -0.6111975 1.078501 
1 1 1  -28    6    9 o   11.079   0.6327  124.006   13.837  150.888   19.992   99.290   19.170   12.241   0.8166   9.9166   0.9666 2.324881 1.265313 
1 1 1  -28    6   10 o   32.994   0.5501  1095.50   36.299  1098.54   51.324  1092.46   51.345   33.040   0.7767   32.948   0.7792 0.9222031E-01 1.100178 
1 1 1  -28    6   11 o   20.368   0.5128  417.695   20.856  392.994   29.589  442.084   29.401   19.765   0.7485   20.971   0.7010 -1.205788 1.025504 
1 1 1  -28    6   12 o   30.665   0.5325  946.086   32.658  943.528   46.308  948.617   46.063   30.623   0.7561   30.707   0.7500 -0.8397102E-01 1.065019 
1 1 1  -28    6   13 o   24.512   0.5137  604.658   25.167  626.060   35.444  582.896   35.741   24.953   0.7102   24.071   0.7424 0.8816528 1.027416 
1 1 1  -28    6   14 o   21.389   0.5099  460.199   21.809  464.129   30.562  456.122   31.130   21.484   0.7113   21.295   0.7309 0.1894112 1.019897 
1 1 1  -28    6   15 o   24.580   0.5087  607.686   25.006  620.463   35.417  594.985   35.311   24.839   0.7129   24.321   0.7259 0.5178452 1.017473 
1 1 1  -28    6   16 o   13.100   0.5487  174.007   14.271  190.366   19.715  155.998   20.685   13.758   0.7165   12.442   0.8313 1.315943 1.097435 
1 1 1  -28    6   17 o   25.535   0.6207  678.451   29.948  589.241   49.550  729.794   37.591   24.130   1.0267   26.940   0.6977 -2.810301 1.241350 
1 1 1  -28    6   18 o   27.216   0.6239  769.731   32.030  675.056   53.348  823.098   40.053   25.823   1.0330   28.609   0.7000 -2.785772 1.247815 
1 1 1  -28    6   19 o   18.069   0.5772  327.759   20.252  334.499   32.981  323.678   25.660   18.202   0.9060   17.937   0.7153 0.2644558 1.154313 
1 1 1  -28    6   20 o   15.964   0.5956  263.210   18.152  234.798   29.630  280.280   22.966   15.235   0.9724   16.693   0.6879 -1.458145 1.191128 
1 1 1  -28    6   21 o   6.3810   0.9230   41.449   11.243   53.847   17.906   33.380   14.446   7.1558   1.2990   5.6061   1.3117 1.549654 1.846068 
1 1 1  -28    6   22 o   24.586   0.5815  612.370   27.366  601.245   45.670  618.601   34.181   24.379   0.9367   24.794   0.6893 -0.4148655 1.162982 
1 1 1  -28    6   23 o   10.925   0.8043  122.566   17.353  130.038   23.248  113.165   26.076   11.322   1.0267   10.528   1.2384 0.7940674 1.608649 
1 1 1  -28    6   24 o   8.8866   0.7865   78.446   12.846   75.533   15.267   85.507   23.769   8.6408   0.8834   9.1324   1.3014 -0.4915876 1.572908 
1 1 1  -28    6   25 o   22.877   0.6712  527.058   30.711  527.058   30.711   0.0000   0.0000   22.877   0.6712  ?   ?       ?      ? 
1 1 1  -28    6   26 o   5.3442   1.7424   29.291   21.387   29.291   21.387   0.0000   0.0000   5.3442   1.7424  ?   ?       ?      ? 
1 1 1  -28    6   27 o   12.271   1.1325  153.950   27.794  153.950   27.794   0.0000   0.0000   12.271   1.1325  ?   ?       ?      ? 
1 1 1  -28    6   28 o   12.565   0.8274  159.892   20.792  159.892   20.792   0.0000   0.0000   12.565   0.8274  ?   ?       ?      ? 
1 1 1  -28    6   29 o   5.0021   1.1718   24.847   13.718   32.215   20.643   19.021   18.357   5.4926   1.7027   4.5117   1.6104 0.9809513 2.343659 
1 1 1  -28    6   30 o   9.1227   0.8521   85.935   15.532   91.202   22.451   81.100   21.511   9.3928   1.1951   8.8525   1.2150 0.5403032 1.704250 
1 1 1  -28    6   31 o   9.4185   0.7842   95.209   13.760   79.869   23.059  103.693   17.148   8.7461   1.3182   10.091   0.8497 -1.344831 1.568317 
1 1 1  -28    6   32 o   3.6058   0.9825   8.6174   10.734  -5.9470   17.967   16.701   13.385   3.1271   1.3990   4.0846   1.3798 -0.9574411 1.964946 
1 1 1  -28    6   33 o   23.626   0.6095  575.239   26.825  559.359   47.083  582.871   32.641   23.282   1.0112   23.970   0.6809 -0.6880398 1.219033 
1 1 1  -28    6   34 o   10.130   0.7044  100.797   13.504  122.340   24.100   90.938   16.303   10.840   1.1116   9.4195   0.8654 1.420645 1.408747 
1 1 1  -28    6   35 o   2.8545   0.8709  -4.9688   9.4531   8.3643   14.694 -14.3840   12.348   3.5237   1.3983   2.1852   1.0386 1.338513 1.741785 
1 1 1  -28    6   36 o   3.5301   0.9634   9.5794   9.8456   3.5945   15.195   13.910   12.926   3.2703   1.3733   3.7900   1.3515 -0.5197802 1.926805 
1 1 1  -28    6   37 o   9.5983   0.6456   94.495   12.155  123.240   18.269   71.667   16.281   10.920   0.8365   8.2764   0.9836 2.643791 1.291185 
1 1 1  -28    6   38 f   13.111   0.5434  177.557   14.204  178.923   20.978  176.400   19.302   13.141   0.7982   13.082   0.7377 0.5979443E-01 1.086887 
1 1 1  -28    6   39 o   7.1245   0.7801   55.507   10.712   51.126   15.999   59.066   14.421   6.7704   1.2267   7.4786   0.9642 -0.7081399 1.560258 
1 1 1  -28    6   40 o   5.8304   1.0125   37.375   11.305   51.387   19.498   30.278   13.875   6.5618   1.5162   5.0990   1.3422 1.462773 2.024927 
1 1 1  -28    6   41 o   5.3652   0.9431   36.554   10.948   17.617   18.108   47.466   13.745   4.1118   1.5746   6.6185   1.0384 -2.506659 1.886190 
1 1 1  -28    6   42 o   6.4043   0.9199   47.152   11.182   54.767   17.943   42.316   14.298   6.7745   1.3713   6.0342   1.2265 0.7403407 1.839834 
1 1 1  -28    7    1 o   17.212   0.5444  298.069   18.735  297.068   26.190  299.117   26.811   17.183   0.7621   17.240   0.7776 -0.5699539E-01 1.088743 
1 1 1  -28    7    2 o   24.637   0.5298  610.459   26.104  601.280   36.671  619.887   37.167   24.449   0.7499   24.825   0.7486 -0.3756886 1.059602 
1 1 1  -28    7    3 o   10.809   0.6317  117.648   13.642  110.101   18.946  125.774   19.658   10.448   0.9067   11.170   0.8799 -0.7216759 1.263463 
1 1 1  -28    7    4 o   14.061   0.5597  198.904   15.730  189.223   22.001  209.025   22.497   13.710   0.8024   14.412   0.7805 -0.7021179 1.119350 
1 1 1  -28    7    5 o   13.897   0.5633  194.391   15.655  191.952   22.117  196.840   22.164   13.809   0.8008   13.985   0.7924 -0.1756973 1.126608 
1 1 1  -28    7    6 o   3.8481   0.8558   3.4356   10.336 -24.8309   14.558   32.171   14.678   2.1834   1.0602   5.5128   1.3436 -3.329405 1.711508 
1 1 1  -28    7    7 o   18.613   0.5180  348.608   19.205  309.094   26.847  390.019   27.483   17.528   0.7658   19.699   0.6976 -2.171438 1.035925 
1 1 1  -28    7    8 o   22.597   0.5172  514.002   23.350  488.243   33.137  539.407   32.908   22.031   0.7521   23.164   0.7103 -1.132956 1.034492 
1 1 1  -28    7    9 o   27.034   0.5267  735.053   28.432  790.871   40.613  681.408   39.815   28.045   0.7241   26.023   0.7650 2.021412 1.053335 
1 1 1  -28    7   10 o   4.1592   1.0350   15.673   10.713   13.899   15.482   17.303   14.839   4.0508   1.4746   4.2676   1.4527 -0.2168179 2.069990 
1 1 1  -28    7   11 o   15.048   0.5398  227.929   16.239  224.592   23.165  231.154   22.772   14.938   0.7754   15.157   0.7512 -0.2196674 1.079579 
1 1 1  -28    7   12 f   24.429   0.5081  600.034   24.824  612.098   35.330  588.271   34.888   24.672   0.7160   24.186   0.7212 0.4859333 1.016296 
1 1 1  -28    7   13 o   28.177   0.5220  798.674   29.415  796.567   41.604  800.781   41.594   28.139   0.7393   28.214   0.7371 -0.7483292E-01 1.043956 
1 1 1  -28    7   14 o   10.753   0.6171  116.718   13.241  125.999   18.782  107.547   18.670   11.181   0.8399   10.324   0.9042 0.8574781 1.234103 
1 1 1  -28    7   15 o   14.015   0.5493  197.844   15.388  201.078   21.521  194.462   22.013   14.134   0.7613   13.896   0.7920 0.2381735 1.098588 
1 1 1  -28    7   16 o   15.147   0.6023  228.223   17.817  245.419   28.893  217.673   22.632   15.590   0.9267   14.704   0.7696 0.8856068 1.204541 
1 1 1  -28    7   17 o   10.729   0.6809  116.606   14.205  115.249   22.865  117.459   18.128   10.665   1.0720   10.794   0.8397 -0.1290712 1.361721 
1 1 1  -28    7   18 o   9.4638   0.7214   91.477   13.244   87.091   21.222   94.275   16.950   9.2614   1.1457   9.6661   0.8768 -0.4047451 1.442726 
1 1 1  -28    7   19 o   13.693   0.6160  190.740   16.408  182.329   26.140  196.209   21.078   13.426   0.9735   13.959   0.7550 -0.5332241 1.231918 
1 1 1  -28    7   20 o   9.7749   0.7183   98.738   13.635   87.528   21.297  106.525   17.751   9.2777   1.1478   10.272   0.8640 -0.9944086 1.436631 
1 1 1  -28    7   21 o   5.0637   1.0117   25.754   10.589   34.394   16.993   20.269   13.540   5.6786   1.4808   4.4488   1.3790 1.229788 2.023484 
1 1 1  -28    7   22 o   5.5836   1.1171   32.185   12.097   34.106   23.039   31.454   14.214   5.7280   1.8026   5.4392   1.3200 0.2887979 2.234261 
1 1 1  -28    7   23 o   14.124   0.6613  199.019   17.286  194.306   20.712  209.837   31.379   13.884   0.7459   14.364   1.0923 -0.4793520 1.322685 
1 1 1  -28    7   24 o   20.583   0.6413  448.966   23.841  480.586   28.798  380.079   42.506   21.849   0.6590   19.316   1.1003 2.532963 1.282518 
1 1 1  -28    7   25 o   28.592   0.7412  831.525   42.365  797.299   59.411  866.935   60.429   27.987   1.0614   29.197   1.0349 -1.209288 1.482383 
1 1 1  -28    7   26 o   31.698   1.0740  1024.26   68.089  1024.26   68.089   0.0000   0.0000   31.698   1.0740  ?   ?       ?      ? 
1 1 1  -28    7   27 o   8.6273   1.3633   76.915   23.523   76.915   23.523   0.0000   0.0000   8.6273   1.3633  ?   ?       ?      ? 
1 1 1  -28    7   28 o   9.5271   0.8983   94.769   16.877   79.904   24.439  108.321   23.336   8.7747   1.3926   10.280   1.1351 -1.504855 1.796576 
1 1 1  -28    7   29 o   22.148   0.6894  501.258   30.492  493.811   44.110  508.072   42.199   21.976   1.0036   22.319   0.9454 -0.3427258 1.378725 
1 1 1  -28    7   30 o   10.837   0.8230  121.656   17.781  114.662   25.648  128.127   24.673   10.519   1.2191   11.154   1.1060 -0.6350470 1.646046 
1 1 1  -28    7   31 o   15.215   0.6084  228.379   17.431  258.556   31.072  214.521   21.056   15.883   0.9782   14.547   0.7237 1.335197 1.216787 
1 1 1  -28    7   32 o   9.3126   0.7904   91.537   13.564   85.397   23.952   94.436   16.457   9.0103   1.3291   9.6150   0.8558 -0.6046915 1.580831 
1 1 1  -28    7   33 o   4.8584   1.0111   26.923   10.907   14.120   18.652   33.577   13.446   4.1575   1.5967   5.5592   1.2408 -1.401663 2.022133 
1 1 1  -28    7   34 o   6.0727   1.0406   40.384   12.011   42.869   20.698   39.122   14.748   6.1553   1.6484   5.9901   1.2704 0.1651821 2.081113 
1 1 1  -28    7   35 o   9.5064   0.7169   91.591   13.221  103.418   22.004   84.910   16.539   9.9405   1.1068   9.0724   0.9115 0.8681145 1.433829 
1 1 1  -28    7   36 o   9.5753   0.6333   94.596   12.023   96.632   18.321   93.055   15.933   9.6459   0.9497   9.5048   0.8382 0.1411142 1.266668 
1 1 1  -28    7   37 o   11.407   0.5823  133.051   13.184  158.127   19.784  113.023   17.681   12.373   0.7995   10.441   0.8467 1.932665 1.164515 
1 1 1  -28    7   38 o   2.5243   0.8140  -9.7710   9.2544   1.5030   14.147 -18.2044   12.236   3.0195   1.2985   2.0291   0.9822 0.9903905 1.628072 
1 1 1  -28    7   39 o   10.300   0.6129  109.983   12.565  123.196   18.908   99.535   16.814   10.846   0.8717   9.7535   0.8619 1.092080 1.225878 
1 1 1  -28    7   40 o   4.3522   0.9304   22.017   10.736  -2.6684   17.961   35.741   13.392   3.1136   1.3955   5.5908   1.2310 -2.477204 1.860850 
1 1 1  -28    7   41 f   7.4015   0.8045   58.476   11.645   70.350   19.059   51.402   14.710   7.9422   1.1998   6.8608   1.0720 1.081396 1.609002 
1 1 1  -28    7   42 o   8.5590   0.7248   79.452   12.123   84.434   19.505   76.316   15.475   8.7019   1.1207   8.4162   0.9194 0.2856703 1.449562 
1 1 1  -28    8    1 o   7.2447   0.8447   53.272   12.234   52.632   17.015   53.957   17.603   7.2008   1.1815   7.2885   1.2076 -0.8769464E-01 1.689421 
1 1 1  -28    8    2 o   11.562   0.6282  134.974   14.505  138.129   20.103  131.548   20.949   11.707   0.8586   11.418   0.9173 0.2886219 1.256477 
1 1 1  -28    8    3 o   13.169   0.5835  174.651   15.350  163.611   21.512  186.102   21.909   12.743   0.8441   13.595   0.8058 -0.8522091 1.166946 
1 1 1  -28    8    4 o   23.569   0.5245  558.760   24.723  562.814   34.912  554.681   35.016   23.655   0.7379   23.482   0.7456 0.1729355 1.049017 
1 1 1  -28    8    5 o   5.1716   0.9651   27.147   10.915   12.264   15.077   43.537   15.821   3.9084   1.4497   6.4347   1.2744 -2.526376 1.930262 
1 1 1  -28    8    6 o   3.2882   0.8930  -0.9973   10.074   18.269   14.121 -20.9702   14.377   4.3117   1.4162   2.2648   1.0883 2.046931 1.786089 
1 1 1  -28    8    7 o   12.908   0.5687  167.378   14.658  154.889   20.242  181.150   21.256   12.401   0.8161   13.414   0.7923 -1.012885 1.137437 
1 1 1  -28    8    8 o   25.619   0.5218  660.221   26.734  658.871   38.026  661.540   37.592   25.592   0.7429   25.646   0.7329 -0.5382538E-01 1.043580 
1 1 1  -28    8    9 o   13.564   0.5722  186.283   15.413  161.904   21.895  210.229   21.700   12.673   0.8639   14.455   0.7506 -1.782231 1.144386 
1 1 1  -28    8   10 f   15.667   0.5426  246.689   16.943  276.367   24.468  219.348   23.485   16.575   0.7381   14.759   0.7956 1.815565 1.085255 
1 1 1  -28    8   11 o   13.517   0.5502  183.736   14.860  187.933   21.585  179.955   20.489   13.662   0.7900   13.372   0.7661 0.2904530 1.100464 
1 1 1  -28    8   12 o   5.5714   0.9481   32.735   10.770   45.991   15.496   20.349   14.978   6.6287   1.2136   4.5142   1.4571 2.114508 1.896281 
1 1 1  -28    8   13 f   33.261   0.5462  1113.60   36.335  1111.96   51.307  1115.25   51.465   33.236   0.7719   33.285   0.7731 -0.4871750E-01 1.092445 
1 1 1  -28    8   14 o   9.9922   0.6579  101.710   12.992  118.506   18.269   84.525   18.479   10.843   0.8424   9.1414   1.0107 1.701488 1.315787 
1 1 1  -28    8   15 o   13.758   0.6241  189.800   16.773  196.350   26.972  185.669   21.418   13.938   0.9676   13.578   0.7887 0.3603725 1.248275 
1 1 1  -28    8   16 o   12.652   0.6412  156.518   15.890  187.143   25.864  137.947   20.140   13.609   0.9502   11.695   0.8610 1.914157 1.282304 
1 1 1  -28    8   17 o   19.662   0.5908  392.416   22.427  379.256   36.542  400.369   28.407   19.374   0.9431   19.950   0.7119 -0.5761623 1.181622 
1 1 1  -28    8   18 o   18.011   0.6220  315.978   21.114  361.387   37.672  295.181   25.494   18.898   0.9967   17.124   0.7444 1.773775 1.244029 
1 1 1  -28    8   19 o   18.574   0.6200  341.790   21.665  367.721   38.307  329.595   26.270   19.054   1.0052   18.094   0.7259 0.9600143 1.239902 
1 1 1  -28    8   20 o   18.551   0.6326  351.603   21.794  337.216   38.398  358.439   26.470   18.231   1.0531   18.871   0.7013 -0.6407452 1.265271 
1 1 1  -28    8   21 o   12.917   0.7477  168.092   19.316   0.0000   0.0000  168.092   19.316  ?   ?    12.917   0.7477      ?      ? 
1 1 1  -28    8   22 o   28.909   1.0625  848.868   61.432   0.0000   0.0000  848.868   61.432  ?   ?    28.909   1.0625      ?      ? 
1 1 1  -28    8   23 o   2.9693   0.9507 -16.3597   13.149 -36.6180   19.069   2.0019   18.154   2.3985   1.1752   3.5402   1.4946 -1.141660 1.901324 
1 1 1  -28    8   24 o   24.316   0.7218  600.668   35.093  586.464   49.079  615.527   50.199   24.021   1.0216   24.610   1.0199 -0.5886707 1.443523 
1 1 1  -28    8   25 o   30.678   0.7546  958.788   46.293  967.928   65.166  949.476   65.773   30.831   1.0568   30.525   1.0773 0.3060131 1.509152 
1 1 1  -28    8   26 o   14.085   1.0389  202.136   29.266  202.136   29.266   0.0000   0.0000   14.085   1.0389  ?   ?       ?      ? 
1 1 1  -28    8   27 o   13.151   0.8140  175.090   21.411  175.090   21.411   0.0000   0.0000   13.151   0.8140  ?   ?       ?      ? 
1 1 1  -28    8   28 o   13.026   0.6804  177.586   16.905  190.877   21.451  155.801   27.464   13.728   0.7813   12.323   1.1143 1.405396 1.360899 
1 1 1  -28    8   29 f   20.024   0.6039  413.999   23.015  429.440   28.787  386.644   38.317   20.605   0.6985   19.443   0.9854 1.162226 1.207840 
1 1 1  -28    8   30 o   10.761   0.7047  120.056   14.642  124.415   18.652  113.058   23.634   11.056   0.8436   10.466   1.1291 0.5893612 1.409399 
1 1 1  -28    8   31 o   8.7883   0.8043   80.897   13.726   84.414   17.689   75.574   21.763   9.0709   0.9750   8.5056   1.2793 0.5652819 1.608512 
1 1 1  -28    8   32 o   15.241   0.6311  240.414   17.904  231.027   31.367  244.950   21.805   14.948   1.0492   15.534   0.7019 -0.5851059 1.262282 
1 1 1  -28    8   33 o   16.864   0.6127  291.807   19.416  290.061   33.712  292.674   23.751   16.756   1.0060   16.972   0.6997 -0.2162895 1.225386 
1 1 1  -28    8   34 o   9.8728   0.7793  107.347   13.853   87.098   24.333  117.057   16.850   9.0443   1.3452   10.701   0.7873 -1.656907 1.558646 
1 1 1  -28    8   35 f   7.2984   0.8657   53.431   11.908   70.509   20.823   45.132   14.515   8.1358   1.2797   6.4609   1.1662 1.674924 1.731429 
1 1 1  -28    8   36 f   2.7546   0.8430  -4.6386   9.0555   7.6539   13.537 -14.5935   12.182   3.3620   1.3396   2.1472   1.0236 1.214824 1.685906 
1 1 1  -28    8   37 o   5.0077   0.8619   29.207   10.160   5.4787   15.582   46.752   13.399   3.3603   1.3994   6.6552   1.0067 -3.294840 1.723839 
1 1 1  -28    8   38 o   5.2931   0.9667   32.356   10.246   30.585   15.836   33.631   13.438   5.1291   1.4688   5.4570   1.2571 -0.3278856 1.933323 
1 1 1  -28    8   39 o   4.9746   1.0483   25.548   11.084   43.462   19.102   16.455   13.609   6.0142   1.5709   3.9349   1.3885 2.079258 2.096575 
1 1 1  -28    8   40 o   8.3293   0.7957   76.933   12.450   72.598   21.129   79.238   15.410   8.0118   1.3186   8.6467   0.8911 -0.6348886 1.591452 
1 1 1  -28    8   41 o   5.1645   1.0169   29.994   10.838   45.225   17.891   21.163   13.623   6.0823   1.4839   4.2468   1.3909 1.835464 2.033823 
1 1 1  -28    9    1 o   6.1849   0.9586   40.466   12.010   23.609   16.941   57.500   17.029   4.8395   1.5483   7.5303   1.1307 -2.690769 1.917225 
1 1 1  -28    9    2 o   17.524   0.5380  308.882   18.844  294.083   26.352  324.370   26.958   17.093   0.7708   17.955   0.7507 -0.8616371 1.075986 
1 1 1  -28    9    3 o   10.902   0.6419  120.142   13.967  124.928   19.411  115.004   20.112   11.131   0.8719   10.672   0.9423 0.4586143 1.283779 
1 1 1  -28    9    4 o   6.0048   1.0024   38.282   11.847   39.609   16.777   36.962   16.732   6.1105   1.4025   5.8991   1.4325 0.2114353 2.004743 
1 1 1  -28    9    5 o   18.485   0.5270  344.092   19.460  362.504   27.457  325.507   27.585   18.986   0.7231   17.984   0.7669 1.001244 1.054070 
1 1 1  -28    9    6 o   29.459   0.5381  873.295   31.698  889.721   44.923  857.007   44.733   29.736   0.7554   29.181   0.7665 0.5544739 1.076130 
1 1 1  -28    9    7 o   9.6757   0.6593   95.991   12.543  111.936   17.349   78.526   18.157   10.541   0.8229   8.8105   1.0304 1.730512 1.318693 
1 1 1  -28    9    8 o   15.634   0.5464  245.660   17.071  254.967   24.754  237.220   23.574   15.915   0.7777   15.352   0.7678 0.5625896 1.092816 
1 1 1  -28    9    9 o   8.9034   0.7136   81.333   12.500   66.522   18.034   95.026   17.341   8.1011   1.1131   9.7056   0.8933 -1.604496 1.427236 
1 1 1  -28    9   10 o   10.634   0.6261  114.076   13.257  113.770   19.670  114.332   17.945   10.616   0.9264   10.651   0.8424 -0.3482819E-01 1.252177 
1 1 1  -28    9   11 o   12.302   0.5840  152.415   14.361  154.278   20.720  150.692   19.923   12.373   0.8373   12.231   0.8145 0.1420822 1.168094 
1 1 1  -28    9   12 o   7.8704   0.7468   62.926   11.634   74.460   16.664   51.959   16.249   8.5839   0.9706   7.1568   1.1352 1.427089 1.493594 
1 1 1  -28    9   13 o   18.743   0.5115  353.480   19.166  363.339   27.058  343.554   27.151   19.007   0.7118   18.479   0.7346 0.5281544 1.022911 
1 1 1  -28    9   14 o   5.8070   1.0727   40.611   13.153   8.9094   26.915   50.558   15.076   4.5495   1.8612   7.0646   1.0670 -2.515067 2.145362 
1 1 1  -28    9   15 o   24.547   0.6228  600.737   28.854  629.703   50.402  586.617   35.191   24.947   1.0102   24.146   0.7287 0.8009109 1.245588 
1 1 1  -28    9   16 o   23.683   0.7145  564.242   33.845   0.0000   0.0000  564.242   33.845  ?   ?    23.683   0.7145      ?      ? 
1 1 1  -28    9   17 o   8.6014   0.9838   74.846   16.924   0.0000   0.0000   74.846   16.924  ?   ?    8.6014   0.9838      ?      ? 
1 1 1  -28    9   18 o   24.718   0.7114  614.898   35.169   0.0000   0.0000  614.898   35.169  ?   ?    24.718   0.7114      ?      ? 
1 1 1  -28    9   19 o   14.192   0.7718  202.999   21.907   0.0000   0.0000  202.999   21.907  ?   ?    14.192   0.7718      ?      ? 
1 1 1  -28    9   20 o   9.2527   0.9082   86.551   16.806   0.0000   0.0000   86.551   16.806  ?   ?    9.2527   0.9082      ?      ? 
1 1 1  -28    9   21 o   11.058   1.4366  125.756   31.772   0.0000   0.0000  125.756   31.772  ?   ?    11.058   1.4366      ?      ? 
1 1 1  -28    9   22 o   4.6523   1.1411   17.614   13.819   4.4179   18.859   32.914   20.306   3.7214   1.5437   5.5831   1.6808 -1.861728 2.282138 
1 1 1  -28    9   23 o   8.6124   0.9194   81.528   13.947   89.272   17.065   65.948   24.203   9.3882   0.9088   7.8367   1.5984 1.551505 1.838713 
1 1 1  -28    9   24 o   14.022   0.6691  203.195   17.436  210.198   21.286  188.917   30.396   14.435   0.7373   13.609   1.1168 0.8262968 1.338192 
1 1 1  -28    9   25 o   24.394   0.6318  609.172   28.464  619.360   34.402  587.057   50.685   24.785   0.6940   24.002   1.0559 0.7833958 1.263512 
1 1 1  -28    9   26 o   12.878   0.7146  170.097   17.395  172.644   21.463  165.221   29.697   13.060   0.8217   12.697   1.1694 0.3623800 1.429271 
1 1 1  -28    9   27 o   13.287   0.6792  187.820   16.989  209.837   21.564  151.790   27.586   14.406   0.7484   12.167   1.1337 2.239411 1.358430 
1 1 1  -28    9   28 o   12.193   0.6865  154.138   16.092  161.090   20.427  142.767   26.126   12.599   0.8106   11.787   1.1083 0.8125334 1.373097 
1 1 1  -28    9   29 o   9.3154   0.7646   85.583   13.880   73.784   17.397  106.248   23.023   8.4815   1.0256   10.149   1.1342 -1.667947 1.529164 
1 1 1  -28    9   30 o   5.3584   1.0844   30.851   12.116   27.800   15.947   35.017   18.634   5.0694   1.4804   5.6474   1.5850 -0.5779624 2.168826 
1 1 1  -28    9   31 o   9.5736   0.7673   92.240   14.399   82.698   18.292  107.787   23.347   8.9585   1.0209   10.189   1.1458 -1.230051 1.534597 
1 1 1  -28    9   32 o   11.692   0.7000  148.779   14.865  120.119   25.754  163.098   18.204   10.717   1.2016   12.667   0.7185 -1.950793 1.400055 
1 1 1  -28    9   33 o   3.8786   1.0424   11.824   10.573   16.023   18.664   9.8407   12.830   4.2625   1.6067   3.4948   1.3285 0.7677236 2.084760 
1 1 1  -28    9   34 o   7.4619   0.9233   62.190   12.321   54.335   21.571   65.994   15.011   6.9311   1.5899   7.9927   0.9390 -1.061580 1.846510 
1 1 1  -28    9   35 o   7.6451   0.9139   65.141   12.444   58.527   21.948   68.275   15.107   7.1733   1.5731   8.1169   0.9306 -0.9435949 1.827752 
1 1 1  -28    9   36 o   2.8549   0.9038  -3.8706   10.015  -1.3461   17.332  -5.1361   12.271   3.1906   1.4035   2.5192   1.1391 0.6714022 1.807560 
1 1 1  -28    9   37 o   2.5233   0.7982  -9.5085   8.9813   5.0139   12.969 -22.8894   12.449   3.1158   1.2853   1.9308   0.9468 1.184999 1.596373 
1 1 1  -28    9   38 o   10.814   0.5790  122.355   12.444  113.475   18.181  130.182   17.068   10.414   0.8729   11.214   0.7610 -0.7999678 1.158061 
1 1 1  -28    9   39 o   3.9933   1.0434   16.426   10.639   16.076   18.538   16.597   12.991   4.0743   1.5843   3.9123   1.3582 0.1620564 2.086811 
1 1 1  -28    9   40 o   9.9103   0.7068  105.484   13.740  107.603   21.673  104.060   17.767   9.9243   1.0919   9.8963   0.8977 0.2799892E-01 1.413549 
1 1 1  -28    9   41 o   3.8375   0.9858   12.229   11.399  -5.8115   16.369   29.213   15.883   2.8152   1.2894   4.8598   1.4914 -2.044538 1.971514 
1 1 1  -28   10    1 o   24.292   0.5299  593.568   25.731  565.724   36.037  622.527   36.751   23.709   0.7600   24.875   0.7387 -1.166199 1.059841 
1 1 1  -28   10    2 o   16.382   0.5496  270.170   18.008  269.564   25.418  270.780   25.518   16.364   0.7767   16.401   0.7779 -0.3668976E-01 1.099275 
1 1 1  -28   10    3 o   7.6490   0.7861   59.156   11.973   51.834   16.513   67.270   17.384   7.1471   1.1553   8.1508   1.0664 -1.003692 1.572212 
1 1 1  -28   10    4 o   12.367   0.5985  154.334   14.739  136.628   20.648  172.730   21.047   11.638   0.8871   13.096   0.8035 -1.457746 1.196911 
1 1 1  -28   10    5 o   13.185   0.5742  175.196   15.134  180.605   21.334  169.717   21.473   13.392   0.7965   12.979   0.8272 0.4135141 1.148373 
1 1 1  -28   10    6 o   9.3605   0.6844   88.492   12.752   77.355   17.726  100.439   18.359   8.7457   1.0134   9.9754   0.9202 -1.229705 1.368872 
1 1 1  -28   10    7 o   19.727   0.5126  391.428   20.224  385.472   28.532  397.443   28.672   19.576   0.7287   19.879   0.7212 -0.3028450 1.025253 
1 1 1  -28   10    8 o   13.929   0.5700  195.137   15.862  208.318   22.884  182.947   22.007   14.383   0.7955   13.476   0.8165 0.9067850 1.139988 
1 1 1  -28   10    9 o   40.696   0.6080  1670.46   49.419  1779.09   70.239  1563.97   69.545   42.016   0.8359   39.376   0.8831 2.639629 1.215939 
1 1 1  -28   10   10 o   12.188   0.6193  146.768   14.913  169.888   23.430  131.022   19.336   12.975   0.9029   11.401   0.8480 1.574315 1.238676 
1 1 1  -28   10   11 o   27.952   0.5329  785.577   29.777  820.549   42.842  752.893   41.416   28.554   0.7502   27.350   0.7571 1.204119 1.065849 
1 1 1  -28   10   12 o   6.0357   1.1938   33.770   13.494   51.533   27.036   27.877   15.572   6.9243   1.8964   5.1471   1.4505 1.777231 2.387558 
1 1 1  -28   10   13 f   12.787   0.7806  164.663   19.964   0.0000   0.0000  164.663   19.964  ?   ?    12.787   0.7806      ?      ? 
1 1 1  -28   10   14 o   6.5635   1.1966   45.098   15.128   0.0000   0.0000   45.098   15.128  ?   ?    6.5635   1.1966      ?      ? 
1 1 1  -28   10   15 o   16.630   0.7385  278.348   24.562   0.0000   0.0000  278.348   24.562  ?   ?    16.630   0.7385      ?      ? 
1 1 1  -28   10   16 o   10.039   0.9110  101.802   18.291   0.0000   0.0000  101.802   18.291  ?   ?    10.039   0.9110      ?      ? 
1 1 1  -28   10   17 o   19.922   0.7093  399.437   28.263   0.0000   0.0000  399.437   28.263  ?   ?    19.922   0.7093      ?      ? 
1 1 1  -28   10   18 o   31.438   0.7530  995.718   47.343   0.0000   0.0000  995.718   47.343  ?   ?    31.438   0.7530      ?      ? 
1 1 1  -28   10   19 o   36.969   0.6804  1375.45   47.765  1409.43   81.934  1357.96   58.787   37.244   1.1000   36.694   0.8010 0.5497551 1.360731 
1 1 1  -28   10   20 o   11.147   0.7746  126.812   15.941  124.891   28.558  127.682   19.213   11.050   1.2923   11.243   0.8544 -0.1938925 1.549200 
1 1 1  -28   10   21 o   9.0766   0.9714   88.355   14.979   91.315   17.603   80.588   28.515   9.4959   0.9269   8.6573   1.7075 0.8385525 1.942859 
1 1 1  -28   10   22 o   19.160   0.6598  375.050   22.776  379.126   26.995  364.980   42.428   19.398   0.6958   18.921   1.1212 0.4776459 1.319549 
1 1 1  -28   10   23 o   7.6625   0.9535   62.564   13.297   64.784   16.293   58.138   23.007   7.9829   1.0205   7.3422   1.6110 0.6406779 1.907035 
1 1 1  -28   10   24 o   20.987   0.6282  454.729   24.241  468.853   29.310  424.153   43.124   21.569   0.6794   20.404   1.0568 1.165201 1.256326 
1 1 1  -28   10   25 o   18.437   0.6319  350.142   21.332  358.686   25.665  331.047   38.368   18.861   0.6804   18.013   1.0650 0.8480854 1.263778 
1 1 1  -28   10   26 o   12.431   0.5627  155.787   13.959  165.752   20.606  147.335   18.978   12.795   0.8052   12.067   0.7864 0.7283468 1.125494 
1 1 1  -28   10   27 o   15.691   0.6007  249.027   18.288  245.860   23.146  254.288   29.833   15.587   0.7425   15.794   0.9444 -0.2073717 1.201331 
1 1 1  -28   10   28 o   3.4136   0.9843   1.9887   11.598   14.059   15.497 -13.3833   17.488   4.0073   1.4728   2.8199   1.3062 1.187430 1.968575 
1 1 1  -28   10   29 f   9.9845   0.7185  100.341   14.070   92.890   17.950  112.213   22.658   9.5311   0.9416   10.438   1.0854 -0.9067698 1.436909 
1 1 1  -28   10   30 o   12.211   0.6906  157.938   16.098  173.419   20.619  133.769   25.763   13.057   0.7896   11.366   1.1333 1.690948 1.381251 
1 1 1  -28   10   31 o   5.0893   1.1135   28.304   12.314   29.807   15.480   25.715   20.322   5.2093   1.4384   4.9693   1.7000 0.2399311 2.226928 
1 1 1  -28   10   32 o   21.456   0.5918  470.017   24.367  467.711   30.435  474.134   40.669   21.450   0.7094   21.461   0.9475 -0.1066399E-01 1.183653 
1 1 1  -28   10   33 o   11.115   0.6725  128.026   14.079  125.992   24.248  129.061   17.292   10.988   1.1034   11.242   0.7691 -0.2544260 1.345005 
1 1 1  -28   10   34 o   14.624   0.6079  218.766   16.897  224.527   28.894  215.772   20.829   14.705   0.9824   14.542   0.7162 0.1633005 1.215775 
1 1 1  -28   10   35 o   7.9241   0.7762   63.188   11.930   79.000   20.089   54.573   14.829   8.6297   1.1640   7.2184   1.0271 1.411302 1.552362 
1 1 1  -28   10   36 o   9.3270   0.7271   85.043   13.022  120.583   22.567   67.305   15.943   10.663   1.0583   7.9915   0.9975 2.671019 1.454280 
1 1 1  -28   10   37 o   8.8944   0.7105   84.868   12.363  103.078   17.379   66.211   17.591   9.9336   0.8748   7.8551   1.1197 2.078541 1.420920 
1 1 1  -28   10   38 o   4.6324   1.1033   22.765   12.337   35.187   19.122   13.908   16.147   5.4020   1.6321   3.8627   1.4851 1.539269 2.206615 
1 1 1  -28   10   39 o   10.748   0.6816  121.615   14.539  143.179   22.126  105.229   19.288   11.581   0.9553   9.9165   0.9725 1.664067 1.363244 
1 1 1  -28   10   40 o   8.8692   0.9868   97.590   15.688  122.064   20.650   64.190   24.124   10.647   0.9698   7.0913   1.7189 3.555795 1.973582 
1 1 1  -28   10   41 o   8.7064   0.8615   84.113   14.811   73.153   19.185  100.277   23.300   8.0430   1.1927   9.3698   1.2434 -1.326838 1.722915 
1 1 1  -28   11    1 o   23.510   0.6678  556.419   29.045  553.339   34.936  563.311   52.264   23.450   0.7449   23.571   1.1087 -0.1210728 1.335684 
1 1 1  -28   11    2 o   22.374   0.6580  496.313   27.453  480.797   33.045  530.878   49.321   21.857   0.7559   22.891   1.0773 -1.034655 1.316057 
1 1 1  -28   11    3 o   10.591   0.8342  115.790   16.058  118.572   19.216  109.349   29.234   10.841   0.8862   10.341   1.4134 0.4998999 1.668310 
1 1 1  -28   11    4 o   9.0196   0.8752   75.226   15.018   58.714   18.161  110.944   26.710   7.6018   1.1945   10.437   1.2796 -2.835574 1.750466 
1 1 1  -28   11    5 o   9.5903   0.7126   92.332   13.556   98.260   20.774   87.935   17.890   9.8513   1.0544   9.3293   0.9588 0.5219831 1.425153 
1 1 1  -28   11    6 o   15.476   0.5728  240.043   17.675  256.912   26.284  226.117   23.882   15.968   0.8230   14.984   0.7969 0.9840174 1.145642 
1 1 1  -28   11    7 o   20.841   0.6616  450.454   25.475  406.598   44.542  471.773   31.055   20.025   1.1122   21.658   0.7170 -1.632641 1.323218 
1 1 1  -28   11    8 o   12.874   0.7673  172.141   17.752  158.164   32.700  177.982   21.139   12.455   1.3127   13.293   0.7951 -0.8381681 1.534694 
1 1 1  -28   11    9 o   20.665   0.6492  423.090   24.739  452.030   45.344  410.824   29.520   21.123   1.0734   20.207   0.7304 0.9153252 1.298307 
1 1 1  -28   11   10 o   11.564   0.7990  132.658   16.428  142.388   32.029  129.184   19.137   11.809   1.3562   11.320   0.8453 0.4891338 1.598037 
1 1 1  -28   11   11 o   19.694   0.6465  380.616   23.519  420.281   43.298  364.014   28.012   20.368   1.0629   19.020   0.7364 1.348629 1.293048 
1 1 1  -28   11   12 o   14.080   0.7595  199.576   21.388   0.0000   0.0000  199.576   21.388  ?   ?    14.080   0.7595      ?      ? 
1 1 1  -28   11   13 o   26.427   0.7302  702.770   38.593   0.0000   0.0000  702.770   38.593  ?   ?    26.427   0.7302      ?      ? 
1 1 1  -28   11   14 o   8.5742   0.9599   74.331   16.460   0.0000   0.0000   74.331   16.460  ?   ?    8.5742   0.9599      ?      ? 
1 1 1  -28   11   15 o   30.749   0.6421  943.373   37.432  992.165   64.843  918.986   45.842   31.291   1.0361   30.207   0.7588 1.083778 1.284274 
1 1 1  -28   11   16 o   16.506   0.6591  273.954   20.370  280.002   35.924  271.089   24.730   16.608   1.0815   16.404   0.7538 0.2033520 1.318285 
1 1 1  -28   11   17 o   10.044   0.8386   88.242   15.513  146.343   29.952   66.942   18.135   11.974   1.2507   8.1150   1.1174 3.858835 1.677160 
1 1 1  -28   11   18 o   23.166   0.6133  537.081   26.901  557.400   46.567  526.903   32.957   23.456   0.9927   22.875   0.7204 0.5803776 1.226500 
1 1 1  -28   11   19 o   6.3592   1.1807   41.506   13.844   47.148   27.235   39.541   16.076   6.6212   1.9350   6.0971   1.3536 0.5240707 2.361436 
1 1 1  -28   11   20 o   12.684   0.7411  152.486   17.300  137.244   20.349  192.225   32.859   11.649   0.8734   13.719   1.1975 -2.070019 1.482194 
1 1 1  -28   11   21 o   18.612   0.6609  344.892   22.443  336.230   26.594  366.327   41.833   18.262   0.7281   18.961   1.1031 -0.6998844 1.321756 
1 1 1  -28   11   22 o   9.1796   0.9641   92.916   14.662   98.411   17.154   78.019   28.246   9.8611   0.8698   8.4982   1.7209 1.362876 1.928214 
1 1 1  -28   11   23 o   17.936   0.6272  321.858   20.641  315.843   24.598  336.176   37.950   17.701   0.6948   18.170   1.0443 -0.4695759 1.254307 
1 1 1  -28   11   24 o   4.0358   1.0306   3.0883   11.279  -9.3964   13.461   32.506   20.663   2.5328   1.1634   5.5387   1.7014 -3.005898 2.061103 
1 1 1  -28   11   25 o   17.541   0.6195  310.747   20.372  308.138   24.779  316.189   35.785   17.471   0.7091   17.611   1.0160 -0.1400375 1.238977 
1 1 1  -28   11   26 o   17.940   0.5002  325.176   17.932  326.266   25.932  324.177   24.825   17.965   0.7217   17.915   0.6929 0.4996872E-01 1.000491 
1 1 1  -28   11   27 o   15.750   0.5144  251.363   16.172  247.218   23.494  255.095   22.295   15.620   0.7520   15.881   0.7020 -0.2602463 1.028743 
1 1 1  -28   11   28 o   17.380   0.6090  308.731   20.340  311.689   25.546  303.607   33.622   17.539   0.7283   17.221   0.9762 0.3183460 1.217920 
1 1 1  -28   11   29 o   14.081   0.6205  203.362   16.840  206.286   21.260  198.439   27.588   14.257   0.7456   13.905   0.9920 0.3519115 1.240940 
1 1 1  -28   11   30 o   9.8193   0.7564  100.335   14.176  101.878   17.697   97.572   23.683   9.9763   0.8870   9.6623   1.2255 0.3139610 1.512826 
1 1 1  -28   11   31 o   6.8348   0.9822   50.685   12.779   48.781   16.547   53.500   20.117   6.7135   1.2790   6.9560   1.4909 -0.2424316 1.964330 
1 1 1  -28   11   32 o   13.755   0.6560  198.556   17.344  210.425   22.128  179.649   27.928   14.360   0.7705   13.150   1.0619 1.209751 1.311974 
1 1 1  -28   11   33 o   16.001   0.6281  269.024   18.708  248.092   32.360  279.531   22.927   15.433   1.0484   16.569   0.6919 -1.136917 1.256146 
1 1 1  -28   11   34 o   8.6066   0.8256   77.698   13.948   81.748   22.139   75.032   17.960   8.7502   1.2650   8.4629   1.0611 0.2872820 1.651136 
1 1 1  -28   11   35 o   10.511   0.7206  114.254   14.679  124.069   24.301  108.616   18.419   10.805   1.1246   10.218   0.9013 0.5867357 1.441203 
1 1 1  -28   11   36 o   6.3708   1.0165   49.274   13.987   74.604   18.978   19.151   20.696   8.3353   1.1384   4.4062   1.6843 3.929020 2.032959 
1 1 1  -28   11   37 o   9.3368   0.8611   96.372   15.771  110.496   21.638   80.368   23.033   10.169   1.0639   8.5048   1.3541 1.663968 1.722100 
1 1 1  -28   11   38 o   9.9731   0.7982  107.840   15.737  105.591   20.684  110.931   24.249   9.9087   1.0437   10.037   1.2079 -0.1287088 1.596381 
1 1 1  -28   11   39 o   3.4423   1.0363   2.1932   13.307   15.565   18.645 -11.6874   18.997   4.0124   1.5805   2.8722   1.3409 1.140140 2.072682 
1 1 1  -28   11   40 o   3.8723   1.0890   12.273   13.182   1.5163   18.102   24.415   19.232   3.2424   1.4300   4.5021   1.6428 -1.259710 2.177970 
1 1 1  -28   12    1 o   6.5655   0.9178   44.878   11.802   37.158   16.516   52.934   16.871   5.9123   1.4155   7.2187   1.1686 -1.306391 1.835552 
1 1 1  -28   12    2 o   10.685   0.6548  115.334   13.989  116.802   19.599  113.809   19.973   10.756   0.9111   10.614   0.9409 0.1420555 1.309697 
1 1 1  -28   12    3 o   9.0675   0.9815   91.121   15.547   70.689   27.060  101.187   18.994   8.1277   1.7184   10.007   0.9490 -1.879647 1.963048 
1 1 1  -28   12    4 o   20.540   0.7794  427.090   31.990  405.212   44.260  451.022   46.290   19.989   1.1071   21.092   1.0974 -1.102234 1.558801 
1 1 1  -28   12    5 o   4.2597   1.1046   5.5641   15.125   31.798   20.619 -25.0019   22.256   5.5344   1.6994   2.9849   1.4115 2.549529 2.209149 
1 1 1  -28   12    6 o   5.6435   1.0041   38.486   12.745   3.0007   23.807   52.741   15.090   4.0700   1.7146   7.2170   1.0454 -3.146969 2.008170 
1 1 1  -28   12    7 o   5.2411   1.1957   24.738   13.203   37.213   24.892   19.854   15.575   5.9858   1.8721   4.4963   1.4879 1.489484 2.391365 
1 1 1  -28   12    8 o   37.450   0.7099  1390.40   50.159  1504.55   88.280  1335.97   60.954   38.496   1.1466   36.403   0.8372 2.093006 1.419719 
1 1 1  -28   12    9 o   11.540   0.7948  129.274   16.564  148.931   31.980  122.067   19.364   12.081   1.3235   10.999   0.8802 1.082286 1.589534 
1 1 1  -28   12   10 o   4.8109   1.1100   22.866   12.004   23.669   19.656   22.388   15.159   4.9389   1.6720   4.6829   1.4604 0.2560396 2.219970 
1 1 1  -28   12   11 o   28.977   0.6481  827.143   35.375  909.976   62.708  788.480   42.842   29.972   1.0461   27.983   0.7655 1.989204 1.296285 
1 1 1  -28   12   12 o   3.4594   1.0924  -6.8332   12.409   2.3477   27.497  -9.1814   13.906   4.3139   1.8313   2.6048   1.1913 1.709085 2.184729 
1 1 1  -28   12   13 o   11.467   0.8318  136.275   16.533  128.527   32.419  138.998   19.221   11.193   1.4482   11.741   0.8185 -0.5486374 1.663535 
1 1 1  -28   12   14 o   12.258   0.7690  151.255   16.376  155.191   32.724  149.939   18.915   12.318   1.3283   12.198   0.7753 0.1206341 1.537991 
1 1 1  -28   12   15 o   21.082   0.6448  455.473   24.977  433.369   44.759  465.469   30.100   20.658   1.0833   21.505   0.6998 -0.8470230 1.289685 
1 1 1  -28   12   16 o   18.247   0.6441  329.285   21.841  356.551   39.592  317.358   26.187   18.744   1.0561   17.751   0.7376 0.9937439 1.288201 
1 1 1  -28   12   17 o   11.182   0.7828  117.799   16.065  151.074   30.755  105.312   18.840   12.161   1.2645   10.204   0.9232 1.957206 1.565650 
1 1 1  -28   12   18 o   30.669   0.6312  935.399   36.961  1003.63   63.334  900.162   45.515   31.457   1.0067   29.881   0.7616 1.575626 1.262326 
1 1 1  -28   12   19 o   11.187   0.9718  128.555   21.725  125.266   30.013  132.175   31.489   11.040   1.3593   11.334   1.3892 -0.2935600 1.943567 
1 1 1  -28   12   20 o   17.144   0.7454  325.241   22.124  360.202   26.410  242.962   40.515   18.907   0.6984   15.381   1.3171 3.526438 1.490785 
1 1 1  -28   12   21 f   13.977   0.7552  203.593   18.826  209.806   22.300  188.175   35.127   14.416   0.7734   13.537   1.2974 0.8789406 1.510458 
1 1 1  -28   12   22 o   20.195   0.6389  404.179   23.486  391.627   27.746  435.908   44.113   19.708   0.7039   20.682   1.0664 -0.9744720 1.277806 
1 1 1  -28   12   23 o   13.055   0.7476  174.845   17.149  176.045   20.012  171.528   33.274   13.201   0.7579   12.909   1.2888 0.2926464 1.495167 
1 1 1  -28   12   24 o   4.2786   1.0819   16.916   11.994   22.841   14.501   4.0813   21.342   4.6711   1.4235   3.8862   1.6295 0.7849507 2.163723 
1 1 1  -28   12   25 o   19.821   0.4902  397.254   19.402  375.312   27.563  418.805   27.317   19.271   0.7151   20.370   0.6705 -1.098930 0.9803041 
1 1 1  -28   12   26 o   22.868   0.4965  528.924   22.663  574.198   32.375  485.417   31.736   23.836   0.6791   21.900   0.7246 1.936022 0.9930788 
1 1 1  -28   12   27 o   4.6309   0.9560   19.958   10.360   37.877   15.724   6.2115   13.772   5.9113   1.3585   3.3505   1.3456 2.560823 1.912063 
1 1 1  -28   12   28 o   8.5013   0.7810   72.577   13.023   64.948   16.565   84.923   21.073   7.9466   1.0423   9.0561   1.1635 -1.109451 1.562049 
1 1 1  -28   12   29 o   10.421   0.8216  112.597   17.096  117.807   25.067  108.065   23.376   10.641   1.1779   10.202   1.1457 0.4387417 1.643165 
1 1 1  -28   12   30 o   10.163   0.8265  107.298   16.715  123.195   24.439   93.326   22.912   10.884   1.1227   9.4428   1.2132 1.441258 1.652945 
1 1 1  -28   12   31 o   5.2376   1.1604   30.175   13.787   22.705   20.199   36.690   18.864   4.7520   1.6900   5.7232   1.5907 -0.9712033 2.320893 
1 1 1  -28   12   32 o   16.594   0.6140  287.443   19.526  300.311   24.695  265.978   31.895   17.167   0.7192   16.020   0.9955 1.147095 1.228099 
1 1 1  -28   12   33 o   9.2529   0.7401   87.487   13.408   80.455   17.036   98.933   21.736   8.8037   0.9676   9.7021   1.1202 -0.8984041 1.480183 
1 1 1  -28   12   34 o   9.5438   0.8390   96.739   15.991   90.436   22.001  103.796   23.281   9.2114   1.1942   9.8763   1.1786 -0.6648512 1.677906 
1 1 1  -28   12   35 o   3.0297   0.9578  -3.6936   11.899  -5.4359   17.119  -2.0648   16.552   2.9861   1.3482   3.0733   1.3607 -0.8720779E-01 1.915547 
1 1 1  -28   12   36 o   4.0577   0.9632   3.1277   12.388 -26.1283   16.588   40.030   18.630   2.3013   1.1207   5.8141   1.5667 -3.512797 1.926316 
1 1 1  -28   12   37 o   7.2007   1.2096   67.720   17.594   45.001   29.571   80.169   21.890   5.8911   2.0489   8.5102   1.2861 -2.619097 2.419120 
1 1 1  -28   12   38 o   3.8101   1.0623   13.241   11.929   9.9444   18.545   15.568   15.580   3.7155   1.5352   3.9047   1.4687 -0.1891794 2.124598 
1 1 1  -28   12   39 o   8.0397   0.8135   70.560   12.950   85.773   19.556   58.681   17.281   8.8289   1.1075   7.2506   1.1917 1.578297 1.626907 
1 1 1  -28   12   40 o   5.0256   1.1120   30.949   13.255   17.010   18.299   46.336   19.226   4.0103   1.5700   6.0408   1.5751 -2.030495 2.223947 
1 1 1  -28   13    1 o   19.773   0.6552  390.795   24.513  407.991   42.563  382.260   29.985   20.064   1.0607   19.482   0.7695 0.5815125 1.310423 
1 1 1  -28   13    2 o   17.466   0.6732  309.553   21.993  304.823   38.492  311.846   26.799   17.333   1.1104   17.599   0.7614 -0.2660522 1.346358 
1 1 1  -28   13    3 o   9.8220   0.8302   94.887   15.378  107.536   27.337   89.031   18.601   10.263   1.3319   9.3812   0.9914 0.8815203 1.660327 
1 1 1  -28   13    4 o   6.4451   1.1128   43.793   13.298   44.787   24.614   43.384   15.803   6.4729   1.8234   6.4174   1.2762 0.5548143E-01 2.225667 
1 1 1  -28   13    5 o   8.1255   0.9942   70.140   14.280   65.255   25.977   72.256   17.095   7.8016   1.7119   8.4494   1.0116 -0.6477714 1.988424 
1 1 1  -28   13    6 o   7.1232   0.9078   53.954   12.285   46.023   19.023   59.629   16.090   6.5743   1.4822   7.6721   1.0486 -1.097804 1.815572 
1 1 1  -28   13    7 f   10.045   0.7206  100.890   14.301  109.957   22.369   94.623   18.597   10.415   1.0739   9.6744   0.9612 0.7404308 1.441232 
1 1 1  -28   13    8 o   18.136   0.5524  328.228   19.939  373.805   29.823  291.389   26.812   19.265   0.7740   17.007   0.7883 2.258089 1.104759 
1 1 1  -28   13    9 o   17.605   0.6752  303.009   21.582  338.184   41.034  289.558   25.375   18.250   1.1242   16.959   0.7481 1.291376 1.350391 
1 1 1  -28   13   10 o   15.875   0.6773  235.549   19.466  301.319   38.187  212.458   22.626   17.229   1.1082   14.522   0.7791 2.706836 1.354665 
1 1 1  -28   13   11 o   18.461   0.6481  337.279   22.109  363.162   40.447  326.250   26.403   18.920   1.0689   18.001   0.7334 0.9190331 1.296299 
1 1 1  -28   13   12 o   4.8931   1.1937   17.857   12.517   36.204   26.093   12.374   14.265   5.9349   1.9239   3.8513   1.4134 2.083629 2.387311 
1 1 1  -28   13   13 o   3.0940   0.9857  -5.0715   11.643 -33.0953   26.474   1.6487   12.964   3.1644   1.5087   3.0236   1.2691 0.1407592 1.971434 
1 1 1  -28   13   14 f   19.047   0.6378  357.138   22.419  391.578   41.271  342.720   26.703   19.645   1.0504   18.449   0.7237 1.196314 1.275585 
1 1 1  -28   13   15 o   15.623   0.6766  243.678   19.185  255.166   35.968  239.110   22.681   15.838   1.1355   15.407   0.7361 0.4303989 1.353194 
1 1 1  -28   13   16 o   33.622   0.6539  1111.10   41.892  1250.41   72.806  1042.14   51.221   35.102   1.0371   32.142   0.7968 2.959824 1.307825 
1 1 1  -28   13   17 o   19.732   0.6348  389.199   23.484  407.601   41.547  380.560   28.467   20.032   1.0370   19.432   0.7325 0.6004391 1.269613 
1 1 1  -28   13   18 o   24.310   0.7536  602.311   36.494  614.661   49.777  587.957   53.664   24.600   1.0117   24.019   1.1171 0.5809326 1.507141 
1 1 1  -28   13   19 o   6.0621   1.2115   36.523   14.144   32.243   16.631   47.713   26.889   5.4909   1.4806   6.6333   1.9181 -1.142326 2.423092 
1 1 1  -28   13   20 o   16.654   0.6950  283.667   20.993  286.540   24.990  276.777   38.695   16.853   0.7414   16.454   1.1758 0.3986282 1.390049 
1 1 1  -28   13   21 o   15.516   0.7018  236.744   19.740  226.406   23.194  263.914   37.600   14.971   0.7746   16.061   1.1706 -1.089461 1.403652 
1 1 1  -28   13   22 o   18.770   0.6710  356.273   22.279  354.332   26.006  361.627   43.190   18.744   0.6937   18.797   1.1488 -0.5342293E-01 1.342051 
1 1 1  -28   13   23 o   14.868   0.6805  214.938   18.221  202.914   21.263  248.174   35.351   14.170   0.7503   15.566   1.1355 -1.395969 1.360996 
1 1 1  -28   13   24 o   29.501   0.5140  880.366   30.309  900.719   42.482  859.265   43.255   29.856   0.7114   29.147   0.7420 0.7084064 1.027984 
1 1 1  -28   13   25 o   18.617   0.4940  350.433   18.392  354.451   26.226  346.545   25.798   18.722   0.7004   18.513   0.6968 0.2088718 0.9879808 
1 1 1  -28   13   26 o   11.097   0.6239  125.367   13.828  116.659   19.253  134.646   19.875   10.695   0.9001   11.499   0.8642 -0.8037100 1.247804 
1 1 1  -28   13   27 o   10.958   0.6201  122.236   13.577  115.984   18.747  129.131   19.689   10.663   0.8791   11.252   0.8749 -0.5891304 1.240254 
1 1 1  -28   13   28 o   6.4086   0.9272   44.185   11.678   53.544   16.543   34.889   16.487   7.1826   1.1516   5.6346   1.4534 1.547996 1.854382 
1 1 1  -28   13   29 o   5.9800   0.9067   45.063   12.710   73.218   16.075  -1.8981   20.761   8.4375   0.9526   3.5226   1.5431 4.914943 1.813420 
1 1 1  -28   13   30 o   10.912   0.7641  132.101   15.321  153.338   19.378   96.684   25.024   12.257   0.7905   9.5662   1.3080 2.690923 1.528267 
1 1 1  -28   13   31 o   11.734   0.7051  146.107   15.715  155.600   19.809  129.987   25.814   12.332   0.8031   11.136   1.1590 1.196095 1.410118 
1 1 1  -28   13   32 o   10.701   0.7091  118.151   14.588  115.760   18.208  122.436   24.378   10.606   0.8584   10.797   1.1289 -0.1907768 1.418228 
1 1 1  -28   13   33 o   2.6323   0.8558 -10.1649   10.600  -2.7320   13.878 -20.5750   16.424   2.8161   1.2465   2.4485   1.1730 0.3676069 1.711624 
1 1 1  -28   13   34 f   2.8831   0.9087  -4.0218   10.787 -10.3820   15.971   1.3130   14.627   2.7001   1.2499   3.0662   1.3195 -0.3661005 1.817457 
1 1 1  -28   13   35 o   9.8987   0.8188  112.851   14.799   80.378   23.954  132.896   18.820   8.4925   1.4103   11.305   0.8324 -2.812345 1.637622 
1 1 1  -28   13   36 o   7.9602   0.8472   68.883   13.357   69.785   20.360   68.201   17.699   7.9608   1.2787   7.9596   1.1118 0.1138687E-02 1.694483 
1 1 1  -28   13   37 o   9.6281   0.9988  107.194   16.160  103.835   31.137  108.432   18.905   9.1523   1.7650   10.104   0.9355 -0.9515610 1.997641 
1 1 1  -28   13   38 f   6.3708   1.0156   48.026   12.487   51.068   19.433   45.886   16.298   6.4810   1.5247   6.2605   1.3419 0.2205153 2.031134 
1 1 1  -28   13   39 o   2.7162   0.8870  -7.5742   11.291 -15.0641   18.054  -2.7621   14.471   2.6628   1.2627   2.7696   1.2461 -0.1068797 1.773989 
1 1 1  -28   14    1 o   16.715   0.5542  281.714   18.514  270.876   26.196  292.531   26.171   16.391   0.7991   17.039   0.7680 -0.6479187 1.108323 
1 1 1  -28   14    2 o   17.134   0.5441  295.795   18.620  275.675   26.100  316.647   26.571   16.537   0.7891   17.731   0.7493 -1.193306 1.088195 
1 1 1  -28   14    3 o   2.5470   0.8329 -13.1996   10.231  -5.3182   14.309 -21.4419   14.633   2.8152   1.2548   2.2787   1.0957 0.5365019 1.665878 
1 1 1  -28   14    4 o   7.0888   0.8887   52.227   12.291   48.677   17.655   55.565   17.121   6.7862   1.3483   7.3914   1.1582 -0.6052341 1.777480 
1 1 1  -28   14    5 o   16.361   0.5654  268.642   18.455  288.032   27.288  252.298   25.053   16.902   0.8073   15.821   0.7918 1.080651 1.130741 
1 1 1  -28   14    6 o   15.281   0.5691  234.577   17.360  252.587   25.443  218.889   23.745   15.828   0.8037   14.734   0.8058 1.093928 1.138116 
1 1 1  -28   14    7 o   23.491   0.5370  554.698   25.199  583.362   36.712  529.164   34.650   24.063   0.7628   22.920   0.7559 1.143526 1.073916 
1 1 1  -28   14    8 o   10.342   0.9183  109.227   16.216  109.394   32.996  109.174   18.620   10.289   1.6034   10.395   0.8956 -0.1056433 1.836613 
1 1 1  -28   14    9 o   13.703   0.7079  175.768   17.948  229.206   33.923  154.994   21.151   15.015   1.1297   12.391   0.8535 2.623909 1.415824 
1 1 1  -28   14   10 o   9.8534   0.9175   95.808   15.795  106.471   31.858   92.333   18.188   10.155   1.5686   9.5520   0.9521 0.6028538 1.834913 
1 1 1  -28   14   11 o   12.851   0.7428  151.484   17.303  207.052   34.206  132.377   20.058   14.254   1.1999   11.447   0.8761 2.806385 1.485693 
1 1 1  -28   14   12 o   38.394   0.6929  1439.54   50.764  1669.97   88.422  1326.24   61.999   40.546   1.0904   36.242   0.8554 4.304314 1.385855 
1 1 1  -28   14   13 o   7.3338   1.0455   49.458   13.400   77.065   26.907   40.353   15.453   8.4944   1.6432   6.1732   1.2930 2.321121 2.090930 
1 1 1  -28   14   14 o   4.8421   1.1950   14.454   12.718   40.266   26.882   7.0098   14.436   6.1905   1.9471   3.4937   1.3861 2.696738 2.390039 
1 1 1  -28   14   15 o   12.120   0.7567  146.549   16.467  155.732   31.521  143.102   19.312   12.334   1.2778   11.906   0.8110 0.4281874 1.513477 
1 1 1  -28   14   16 o   9.0771   0.8837   77.648   14.422  100.151   28.640   70.003   16.693   9.8509   1.4537   8.3034   1.0052 1.547486 1.767364 
1 1 1  -28   14   17 o   12.263   0.6960  141.817   15.848  182.391   29.682  125.637   18.744   13.378   1.1094   11.148   0.8407 2.229997 1.391935 
1 1 1  -28   14   18 o   12.402   0.7559  148.199   16.886  138.194   19.666  176.282   32.947   11.690   0.8411   13.114   1.2562 -1.423895 1.511761 
1 1 1  -28   14   19 o   6.2256   1.2071   38.246   14.211   33.168   16.645   51.900   27.294   5.5617   1.4730   6.8894   1.9129 -1.327697 2.414297 
1 1 1  -28   14   20 o   16.484   0.7004  281.008   20.799  287.598   24.739  265.120   38.412   16.881   0.7327   16.086   1.1939 0.7946110 1.400862 
1 1 1  -28   14   21 o   22.585   0.6749  530.207   27.346  546.380   32.505  491.040   50.585   23.273   0.6984   21.898   1.1550 1.375063 1.349749 
1 1 1  -28   14   22 o   18.679   0.6685  321.245   21.693  291.078   24.634  425.448   45.783   16.976   0.7255   20.382   1.1231 -3.406279 1.337091 
1 1 1  -28   14   23 o   13.239   0.7990  177.046   17.591  174.690   19.913  185.417   37.538   13.138   0.7578   13.341   1.4069 -0.2033882 1.598004 
1 1 1  -28   14   24 o   15.729   0.5232  249.851   16.428  239.724   22.407  261.620   24.156   15.389   0.7280   16.070   0.7516 -0.6810312 1.046383 
1 1 1  -28   14   25 o   7.0114   0.9566   51.955   12.767   47.252   16.548   58.874   20.069   6.6363   1.2932   7.3865   1.4099 -0.7501898 1.913193 
1 1 1  -28   14   26 o   6.0069   0.9816   34.191   12.427   15.455   15.747   65.117   20.231   4.1107   1.4886   7.9031   1.2800 -3.792320 1.963202 
1 1 1  -28   14   27 o   5.8298   0.9653   39.535   12.403   59.275   16.245   11.943   19.206   7.5765   1.0721   4.0832   1.6055 3.493307 1.930503 
1 1 1  -28   14   28 o   7.7037   0.9283   65.179   13.291   70.382   16.902   56.748   21.515   8.2556   1.0236   7.1517   1.5490 1.103858 1.856681 
1 1 1  -28   14   29 o   4.2103   1.0810   16.690   11.483   17.427   14.325   15.365   19.206   4.1622   1.4273   4.2585   1.6239 -0.9634542E-01 2.161948 
1 1 1  -28   14   30 o   8.2176   0.8107   66.738   12.937   54.018   16.140   89.594   21.635   7.1912   1.1222   9.2440   1.1702 -2.052845 1.621351 
1 1 1  -28   14   31 o   8.1188   0.8372   67.512   13.283   60.725   16.777   78.913   21.745   7.6158   1.1014   8.6218   1.2610 -1.006044 1.674325 
1 1 1  -28   14   32 o   2.5670   0.8373 -10.2154   10.203  -3.1290   12.973 -21.7071   16.521   2.7036   1.2005   2.4303   1.1675 0.2732496 1.674600 
1 1 1  -28   14   33 o   8.3394   0.8244   74.047   13.145   73.465   16.371   75.102   22.054   8.3725   0.9777   8.3063   1.3276 0.6621838E-01 1.648727 
1 1 1  -28   14   34 o   3.6996   1.0077   8.2975   10.774  -0.3747   13.687   22.425   17.469   2.8819   1.2579   4.5173   1.5746 -1.635382 2.015372 
1 1 1  -28   14   35 o   8.5749   0.8165   77.130   13.796   96.743   21.691   63.804   17.879   9.4690   1.1454   7.6807   1.1639 1.788294 1.632947 
1 1 1  -28   14   36 o   7.1317   1.1006   70.113   14.781   36.362   27.556   83.749   17.515   5.4001   1.9670   8.8634   0.9880 -3.463310 2.201229 
1 1 1  -28   14   37 o   6.1303   1.1853   43.860   13.749   56.617   26.357   39.091   16.115   6.5297   1.9022   5.7308   1.4145 0.7989030 2.370519 
1 1 1  -28   14   38 o   3.2955   1.0427   0.5468   12.903  -0.4775   24.497   0.9400   15.179   3.5833   1.6158   3.0077   1.3184 0.5755620 2.085454 
1 1 1  -28   15    1 o   16.132   0.5734  262.011   18.477  272.160   26.993  253.063   25.344   16.424   0.8218   15.841   0.8000 0.5829897 1.146867 
1 1 1  -28   15    2 o   10.489   0.6595  111.382   13.819  116.260   19.447  106.406   19.641   10.724   0.9067   10.253   0.9578 0.4709597 1.318902 
1 1 1  -28   15    3 o   13.143   0.5851  174.426   15.358  185.840   21.775  163.126   21.665   13.574   0.8021   12.711   0.8522 0.8635225 1.170291 
1 1 1  -28   15    4 f   13.588   0.5796  186.334   15.747  190.585   22.215  182.042   22.324   13.746   0.8081   13.431   0.8311 0.3149652 1.159158 
1 1 1  -28   15    5 f   10.506   0.6953  113.171   14.369  102.650   21.771  121.290   19.126   10.054   1.0827   10.958   0.8727 -0.9042311 1.390630 
1 1 1  -28   15    6 o   7.0102   1.1892   56.369   14.620   39.775   31.823   60.808   16.459   6.2803   2.1275   7.7401   1.0632 -1.459811 2.378364 
1 1 1  -28   15    7 o   22.907   0.6515  512.728   27.825  580.099   50.598  483.520   33.316   23.908   1.0582   21.905   0.7605 2.002975 1.303077 
1 1 1  -28   15    8 o   11.105   0.8344  114.675   16.506  150.470   33.400  103.107   18.987   12.114   1.3785   10.095   0.9404 2.019447 1.668749 
1 1 1  -28   15    9 o   19.311   0.6506  358.521   23.300  427.122   43.224  330.424   27.663   20.515   1.0535   18.107   0.7639 2.408106 1.301275 
1 1 1  -28   15   10 o   9.9042   0.8703   88.305   15.363  127.654   31.514   76.038   17.596   11.149   1.4134   8.6597   1.0160 2.489026 1.740633 
1 1 1  -28   15   11 o   26.297   0.6304  670.254   31.272  785.806   55.930  617.699   37.720   27.839   1.0045   24.755   0.7619 3.084484 1.260759 
1 1 1  -28   15   12 o   6.3363   1.1176   48.789   13.702   20.776   28.564   57.163   15.617   5.1696   1.9781   7.5030   1.0407 -2.333444 2.235184 
1 1 1  -28   15   13 o   13.226   0.7343  173.128   17.503  188.456   33.485  167.365   20.532   13.576   1.2333   12.877   0.7973 0.6993742 1.468514 
1 1 1  -28   15   14 o   8.6501   1.0452   84.643   14.655   67.389   29.297   90.401   16.924   7.8499   1.8890   9.4502   0.8954 -1.600262 2.090452 
1 1 1  -28   15   15 o   5.1212   1.1870   26.016   12.699   24.750   26.249   26.403   14.510   5.2522   1.9188   4.9902   1.3980 0.2620177 2.374069 
1 1 1  -28   15   16 o   14.516   0.6894  211.468   18.241  219.772   33.881  208.078   21.646   14.671   1.1547   14.361   0.7537 0.3103542 1.378892 
1 1 1  -28   15   17 o   7.8767   0.9569   61.372   14.308   52.802   17.638   77.866   24.468   7.0680   1.2955   8.6854   1.4086 -1.617357 1.913720 
1 1 1  -28   15   18 o   6.0031   1.2799   41.041   15.232   45.702   16.757   18.889   36.533   6.5541   1.3240   5.4521   2.1909 1.102055 2.559856 
1 1 1  -28   15   19 o   15.080   0.8139  216.170   20.372  204.067   22.825  263.571   45.172   14.205   0.8035   15.955   1.4156 -1.750679 1.627720 
1 1 1  -28   15   20 o   6.0277   1.4120   26.137   14.982   20.126   16.143   63.473   40.231   4.5072   1.5153   7.5481   2.3829 -3.040921 2.823920 
1 1 1  -28   15   21 o   4.1440   1.4572   16.097   14.978   16.097   14.978   0.0000   0.0000   4.1440   1.4572  ?   ?       ?      ? 
1 1 1  -28   15   22 o   19.196   0.6927  372.344   26.595  372.344   26.595   0.0000   0.0000   19.196   0.6927  ?   ?       ?      ? 
1 1 1  -28   15   23 o   18.945   0.5945  373.093   21.239  391.908   26.409  338.643   35.736   19.693   0.6705   18.197   0.9819 1.495724 1.189006 
1 1 1  -28   15   24 o   9.1670   0.7706   86.621   13.221   86.841   16.114   86.168   23.125   9.2319   0.8728   9.1021   1.2703 0.1298437 1.541222 
1 1 1  -28   15   25 o   7.2153   0.9654   54.890   13.090   50.837   16.518   61.732   21.462   6.8982   1.2430   7.5324   1.4774 -0.6341438 1.930757 
1 1 1  -28   15   26 o   12.261   0.6678  155.635   15.859  160.602   20.271  147.798   25.465   12.556   0.8072   11.965   1.0641 0.5913830 1.335626 
1 1 1  -28   15   27 o   5.5072   1.0155   33.500   11.378   38.402   15.993   28.477   16.190   5.9153   1.3775   5.0990   1.4924 0.8162684 2.030978 
1 1 1  -28   15   28 o   8.6929   0.7370   79.447   12.593   91.440   17.319   65.993   18.343   9.4333   0.9180   7.9525   1.1533 1.480829 1.474060 
1 1 1  -28   15   29 f   7.0222   0.8833   52.568   12.069   44.515   16.576   61.653   17.606   6.3681   1.3438   7.6763   1.1468 -1.308184 1.766573 
1 1 1  -28   15   30 o   15.223   0.6265  241.786   18.138  249.449   22.650  228.090   30.282   15.638   0.7242   14.809   1.0224 0.8286629 1.252922 
1 1 1  -28   15   31 o   6.4025   1.0140   43.726   12.445   34.835   15.724   58.632   20.360   5.5692   1.4103   7.2358   1.4573 -1.666650 2.027939 
1 1 1  -28   15   32 o   8.1847   0.8999   75.514   13.451   82.143   16.953   64.252   22.098   8.8686   0.9558   7.5009   1.5250 1.367720 1.799755 
1 1 1  -28   15   33 o   9.9822   0.7384  105.945   14.164  106.529   17.808  104.939   23.369   10.103   0.8814   9.8616   1.1849 0.2410927 1.476723 
1 1 1  -28   15   34 o   8.3052   0.8247   73.155   13.289   69.009   16.691   80.333   21.960   8.0551   1.0361   8.5553   1.2834 -0.5002556 1.649431 
1 1 1  -28   15   35 o   3.2764   0.9596  -0.1666   11.138   17.203   16.881 -13.5566   14.822   4.1023   1.5316   2.4505   1.1566 1.651799 1.919235 
1 1 1  -28   15   36 o   7.6590   1.1244   70.938   14.997   69.635   29.309   71.400   17.456   7.2111   1.9744   8.1069   1.0766 -0.8958220 2.248821 
1 1 1  -28   15   37 o   5.6497   1.2060   30.082   14.008   72.379   28.090   16.082   16.161   7.3678   1.8954   3.9316   1.4919 3.436192 2.412096 
1 1 1  -28   15   38 o   9.0600   0.9624   80.011   15.562  150.385   30.262   54.711   18.145   11.376   1.3301   6.7441   1.3914 4.631774 1.924876 
1 1 1  -28   16    1 o   11.248   0.6874  127.934   15.377  131.157   23.116  125.376   20.594   11.368   1.0167   11.129   0.9253 0.2393055 1.374724 
1 1 1  -28   16    2 o   12.385   0.6096  155.021   15.096  160.127   21.422  149.985   21.278   12.590   0.8508   12.181   0.8734 0.4085560 1.219273 
1 1 1  -28   16    3 o   12.557   0.5902  159.118   14.816  155.268   20.628  163.220   21.294   12.401   0.8318   12.713   0.8375 -0.3127260 1.180328 
1 1 1  -28   16    4 o   10.068   0.8314  104.355   15.621  100.368   27.260  106.305   19.061   9.8879   1.3784   10.249   0.9299 -0.3607712 1.662804 
1 1 1  -28   16    5 o   10.457   0.8925  108.602   16.452  118.634   32.605  105.175   19.056   10.720   1.5208   10.193   0.9347 0.5265598 1.785045 
1 1 1  -28   16    6 f   10.811   0.8628  105.078   16.658  152.932   34.084   90.062   19.093   12.200   1.3968   9.4223   1.0132 2.778029 1.725609 
1 1 1  -28   16    7 o   7.7843   1.1561   69.995   15.072   52.109   31.311   75.389   17.195   6.9467   2.0862   8.6220   0.9971 -1.675300 2.312215 
1 1 1  -28   16    8 o   6.1088   1.2390   37.106   13.917   44.551   29.848   35.038   15.731   6.4884   2.0530   5.7291   1.3876 0.7593551 2.477925 
1 1 1  -28   16    9 o   6.7030   1.1722   38.397   13.890   73.801   29.456   28.274   15.751   8.2408   1.8344   5.1652   1.4599 3.075608 2.344453 
1 1 1  -28   16   10 o   5.7918   1.1457   39.638   13.484   15.931   28.687   46.361   15.276   4.9405   1.9559   6.6430   1.1937 -1.702503 2.291354 
1 1 1  -28   16   11 o   13.060   0.7482  167.894   17.451  186.068   34.017  161.402   20.330   13.477   1.2620   12.642   0.8041 0.8352470 1.496405 
1 1 1  -28   16   12 o   6.0602   1.1897   39.424   13.569   36.203   27.926   40.420   15.525   5.9529   1.9931   6.1675   1.2996 -0.2145720 2.379359 
1 1 1  -28   16   13 o   24.412   0.6452  601.058   29.902  612.237   51.246  595.288   36.821   24.534   1.0444   24.289   0.7580 0.2451324 1.290433 
1 1 1  -28   16   14 o   19.080   0.6444  358.368   23.381  402.528   40.788  336.755   28.535   19.897   1.0249   18.262   0.7812 1.635019 1.288748 
1 1 1  -28   16   15 o   16.064   0.6768  258.152   20.605  273.646   35.768  250.457   25.207   16.384   1.0916   15.744   0.8006 0.6399679 1.353668 
1 1 1  -28   16   16 o   19.326   0.7155  372.629   24.340  364.676   28.228  395.677   48.058   19.008   0.7425   19.645   1.2232 -0.6366043 1.430903 
1 1 1  -28   16   17 o   12.414   0.8406  156.023   20.871  156.023   20.871   0.0000   0.0000   12.414   0.8406  ?   ?       ?      ? 
1 1 1  -28   16   18 o   4.2326   1.4973   16.601   15.835   16.601   15.835   0.0000   0.0000   4.2326   1.4973  ?   ?       ?      ? 
1 1 1  -28   16   19 o   7.9515   1.0952   64.679   17.417   64.679   17.417   0.0000   0.0000   7.9515   1.0952  ?   ?       ?      ? 
1 1 1  -28   16   20 o   21.602   0.7114  471.529   30.736  471.529   30.736   0.0000   0.0000   21.602   0.7114  ?   ?       ?      ? 
1 1 1  -28   16   21 o   11.509   0.8600  134.668   19.794  134.668   19.794   0.0000   0.0000   11.509   0.8600  ?   ?       ?      ? 
1 1 1  -28   16   22 o   14.277   0.6210  212.682   16.713  224.430   20.808  191.325   28.054   14.894   0.6985   13.660   1.0269 1.233828 1.241933 
1 1 1  -28   16   23 o   11.049   0.6076  125.335   13.278  132.535   17.847  116.409   19.873   11.425   0.7811   10.673   0.9310 0.7515717 1.215211 
1 1 1  -28   16   24 o   15.971   0.5176  256.689   16.467  233.285   22.175  285.464   24.588   15.166   0.7311   16.776   0.7328 -1.610018 1.035118 
1 1 1  -28   16   25 o   7.1442   0.8585   54.890   11.753   65.661   16.366   43.422   16.888   7.9814   1.0253   6.3070   1.3774 1.674458 1.717075 
1 1 1  -28   16   26 o   9.7212   0.6809   97.716   13.170  104.486   18.194   90.264   19.088   10.094   0.9013   9.3487   1.0209 0.7449856 1.361786 
1 1 1  -28   16   27 o   4.0554   0.9781   15.071   10.393   25.661   14.233   2.9770   15.210   4.8468   1.3938   3.2640   1.3725 1.582766 1.956127 
1 1 1  -28   16   28 f   16.096   0.5334  266.780   16.984  303.432   23.646  227.714   24.412   17.277   0.6843   14.915   0.8184 2.362188 1.066772 
1 1 1  -28   16   29 o   8.9273   0.7055   82.917   12.551   85.288   17.199   80.218   18.356   9.0803   0.9471   8.7743   1.0460 0.3060207 1.411026 
1 1 1  -28   16   30 o   6.5706   0.9185   47.554   11.637   47.646   16.178   47.456   16.750   6.5880   1.2739   6.5532   1.3236 0.3487396E-01 1.837050 
1 1 1  -28   16   31 o   7.8211   0.8497   61.812   12.600   48.780   15.630   85.994   21.292   6.6670   1.2171   8.9751   1.1862 -2.308107 1.699479 
1 1 1  -28   16   32 o   12.271   0.6866  161.678   15.941  169.770   19.938  147.340   26.540   12.815   0.7779   11.726   1.1316 1.088479 1.373236 
1 1 1  -28   16   33 o   4.3733   1.0765   21.081   11.560   23.892   14.576   16.317   18.976   4.5830   1.4325   4.1635   1.6074 0.4194207 2.153093 
1 1 1  -28   16   34 o   10.364   0.7121  113.426   14.414  109.979   18.400  118.901   23.190   10.226   0.8997   10.502   1.1040 -0.2766829 1.424209 
1 1 1  -28   16   35 o   6.7318   1.0354   53.700   13.595   43.601   18.796   64.779   19.687   5.9846   1.5559   7.4791   1.3665 -1.494436 2.070762 
1 1 1  -28   16   36 o   8.3211   1.0719   86.091   15.226   73.634   28.521   91.057   18.006   7.4427   1.9073   9.1995   0.9787 -1.756731 2.143726 
1 1 1  -28   16   37 o   3.2662   1.0137   2.5777   12.647 -14.4253   24.226   8.9480   14.828   3.1423   1.4818   3.3901   1.3836 -0.2478750 2.027324 
1 1 1  -28   17    1 o   19.243   0.6815  362.898   24.282  409.564   44.696  343.358   28.922   20.044   1.1149   18.442   0.7841 1.602524 1.363075 
1 1 1  -28   17    2 o   14.980   0.6786  229.125   19.297  222.718   32.680  232.556   23.911   14.784   1.1052   15.177   0.7877 -0.3927870 1.357241 
1 1 1  -28   17    3 o   15.851   0.6484  247.227   19.769  280.917   33.684  229.525   24.416   16.629   1.0128   15.074   0.8099 1.555191 1.296831 
1 1 1  -28   17    4 o   5.2835   1.0631   20.071   12.800   56.153   22.550   2.9181   15.548   7.2193   1.6035   3.3476   1.3963 3.871756 2.126187 
1 1 1  -28   17    5 o   8.0672   1.1501   69.057   15.304   68.637   32.547   69.177   17.341   7.8874   2.0459   8.2470   1.0513 -0.3595152 2.300191 
1 1 1  -28   17    6 o   12.528   0.8447  164.336   18.056  152.689   36.055  168.235   20.860   12.151   1.4836   12.905   0.8082 -0.7542953 1.689475 
1 1 1  -28   17    7 o   15.504   0.7148  220.359   20.037  302.268   39.806  192.559   23.190   17.208   1.1566   13.801   0.8402 3.406681 1.429558 
1 1 1  -28   17    8 o   11.667   0.8216  132.738   17.153  153.250   33.615  125.517   19.944   12.200   1.3777   11.134   0.8957 1.066003 1.643223 
1 1 1  -28   17    9 o   27.823   0.6631  778.136   34.930  805.654   60.429  764.327   42.806   28.131   1.0741   27.516   0.7778 0.6144199 1.326159 
1 1 1  -28   17   10 o   15.515   0.7297  245.511   20.950  242.781   37.419  246.758   25.285   15.403   1.2147   15.628   0.8090 -0.2251158 1.459412 
1 1 1  -28   17   11 o   21.455   0.6554  463.208   26.467  476.914   46.272  456.544   32.266   21.641   1.0691   21.269   0.7585 0.3721027 1.310814 
1 1 1  -28   17   12 o   3.6121   1.1209  -4.7120   14.468   3.3528   25.876  -8.3803   17.451   4.2078   1.7809   3.0164   1.3617 1.191378 2.241791 
1 1 1  -28   17   13 o   14.803   0.7705  223.084   22.480  225.811   34.968  221.164   29.348   14.856   1.1769   14.750   0.9949 0.1059246 1.541044 
1 1 1  -28   17   14 o   6.7811   1.2123   51.874   16.218   40.869   27.369   57.829   20.133   6.1977   1.9664   7.3646   1.4184 -1.166909 2.424530 
1 1 1  -28   17   15 o   15.322   1.1332  240.117   34.725  240.117   34.725   0.0000   0.0000   15.322   1.1332  ?   ?       ?      ? 
1 1 1  -28   17   16 o   3.7780   1.4811   9.3970   16.302   9.3970   16.302   0.0000   0.0000   3.7780   1.4811  ?   ?       ?      ? 
1 1 1  -28   17   17 o   27.721   0.7337  776.380   40.678  776.380   40.678   0.0000   0.0000   27.721   0.7337  ?   ?       ?      ? 
1 1 1  -28   17   18 o   10.527   0.8966  112.634   18.877  112.634   18.877   0.0000   0.0000   10.527   0.8966  ?   ?       ?      ? 
1 1 1  -28   17   19 o   13.248   0.8307  176.057   18.911  171.554   21.658  190.509   38.799   12.998   0.8331   13.497   1.4373 -0.4986420 1.661322 
1 1 1  -28   17   20 o   14.012   0.8328  188.183   19.296  177.652   21.597  229.863   42.966   13.225   0.8165   14.798   1.4517 -1.573182 1.665588 
1 1 1  -28   17   21 o   4.4234   1.1576   18.553   13.370   26.135   14.281 -35.2164   38.032   4.9243   1.3896   3.9224   1.8518 1.001938 2.315192 
1 1 1  -28   17   22 o   6.6449   0.9124   46.685   11.572   42.388   15.110   52.778   17.994   6.2864   1.2459   7.0035   1.3334 -0.7170668 1.824845 
1 1 1  -28   17   23 o   7.1972   0.8068   53.460   11.529   52.112   15.330   55.214   17.491   7.1063   1.0786   7.2881   1.2000 -0.1817541 1.613514 
1 1 1  -28   17   24 o   5.3765   0.9993   31.632   10.818   30.998   14.361   32.463   16.448   5.3240   1.3475   5.4290   1.4760 -0.1050410 1.998590 
1 1 1  -28   17   25 o   16.592   0.5216  280.349   17.280  286.375   23.936  273.790   24.973   16.788   0.7129   16.396   0.7615 0.3914165 1.043169 
1 1 1  -28   17   26 o   6.4918   0.9169   46.679   11.579   59.979   16.005   32.072   16.773   7.6057   1.0522   5.3779   1.5018 2.227816 1.833705 
1 1 1  -28   17   27 o   11.493   0.5997  135.811   13.736  140.423   18.867  130.609   20.036   11.715   0.8052   11.270   0.8889 0.4446745 1.199375 
1 1 1  -28   17   28 o   7.5850   0.8354   63.682   11.806   80.202   16.184   44.890   17.261   8.8128   0.9182   6.3571   1.3958 2.455675 1.670731 
1 1 1  -28   17   29 o   8.8000   0.6881   80.699   12.033   82.033   16.223   79.067   17.941   8.9019   0.9112   8.6981   1.0313 0.2038546 1.376232 
1 1 1  -28   17   30 o   10.283   0.6367  110.080   12.995   93.879   18.171  127.043   18.593   9.4817   0.9582   11.085   0.8386 -1.603395 1.273382 
1 1 1  -28   17   31 f   3.0250   0.9296  -8.1944   10.865 -20.5544   13.703   12.725   17.828   2.1372   1.0357   3.9129   1.5441 -1.775711 1.859295 
1 1 1  -28   17   32 o   8.7388   0.8229   83.521   13.751   86.861   17.379   77.930   22.487   9.0796   0.9570   8.3980   1.3388 0.6815691 1.645711 
1 1 1  -28   17   33 o   8.8016   0.8262   85.531   13.821   89.422   17.385   78.850   22.782   9.1995   0.9449   8.4038   1.3555 0.7957697 1.652300 
1 1 1  -28   17   34 f   9.7347   0.7683  105.036   14.046  110.543   17.495   95.046   23.563   10.248   0.8536   9.2213   1.2776 1.026727 1.536522 
1 1 1  -28   17   35 o   10.822   0.7529  127.774   15.995  129.272   20.869  125.640   24.903   10.989   0.9495   10.654   1.1687 0.3345985 1.505790 
1 1 1  -28   17   36 o   6.7953   1.1970   54.625   14.732   72.955   28.886   48.181   17.127   7.2579   1.9489   6.3327   1.3903 0.9251900 2.393979 
1 1 1  -28   18    1 o   7.7186   1.1509   61.949   15.293   66.062   31.166   60.644   17.551   7.7322   2.0002   7.7050   1.1390 0.2723312E-01 2.301744 
1 1 1  -28   18    2 f   19.236   0.6444  369.193   23.654  394.561   40.548  356.106   29.123   19.693   1.0295   18.778   0.7754 0.9145756 1.288864 
1 1 1  -28   18    3 o   11.642   0.7340  137.386   16.315  139.781   27.611  136.102   20.223   11.690   1.1809   11.594   0.8721 0.9600353E-01 1.468033 
1 1 1  -28   18    4 o   19.162   0.7010  387.977   25.346  321.830   41.362  427.750   32.073   17.744   1.1655   20.581   0.7792 -2.836267 1.401979 
1 1 1  -28   18    5 o   19.222   0.6999  365.531   25.158  403.212   45.230  348.651   30.272   19.871   1.1381   18.572   0.8150 1.299538 1.399787 
1 1 1  -28   18    6 o   27.017   0.6806  730.661   34.496  770.958   61.044  711.755   41.813   27.490   1.1103   26.544   0.7876 0.9460087 1.361256 
1 1 1  -28   18    7 o   16.653   0.7906  279.190   25.829  302.460   41.369  264.323   33.065   17.188   1.2034   16.119   1.0257 1.068705 1.581205 
1 1 1  -28   18    8 o   18.275   0.7490  334.582   27.118  382.901   42.012  300.072   35.505   19.380   1.0839   17.171   1.0339 2.208834 1.497939 
1 1 1  -28   18    9 o   10.882   0.9198  118.881   19.523  134.881   32.043  109.435   24.621   11.426   1.4022   10.338   1.1907 1.087830 1.839564 
1 1 1  -28   18   10 o   12.045   0.8875  138.810   20.609  203.950   34.477  102.592   25.708   14.102   1.2224   9.9882   1.2869 4.113706 1.774939 
1 1 1  -28   18   11 o   15.790   0.7636  252.780   23.778  263.942   37.172  245.050   30.934   16.060   1.1573   15.520   0.9966 0.5396175 1.527243 
1 1 1  -28   18   12 o   6.8856   1.2319   50.382   16.390   57.050   27.793   46.827   20.295   7.1950   1.9024   6.5762   1.5656 0.6187692 2.463741 
1 1 1  -28   18   13 o   19.298   0.7132  374.950   27.366  424.323   41.458  336.827   36.430   20.409   1.0157   18.188   1.0015 2.220829 1.426415 
1 1 1  -28   18   14 o   7.1385   1.8728   56.243   27.071   56.243   27.071   0.0000   0.0000   7.1385   1.8728  ?   ?       ?      ? 
1 1 1  -28   18   15 o   18.032   0.7008  297.564   22.515  262.183   25.838  409.175   45.891   16.091   0.8029   19.972   1.1489 -3.881100 1.401610 
1 1 1  -28   18   16 o   3.0996   1.0566 -21.9311   13.734 -21.9741   15.125 -21.7289   32.796   2.3087   1.1111   3.8906   1.7975 -1.581911 2.113171 
1 1 1  -28   18   17 o   3.8433   1.1889  -1.6777   14.118  -3.9093   15.801   7.1594   31.443   3.0150   1.3325   4.6716   1.9694 -1.656632 2.377800 
1 1 1  -28   18   18 o   12.670   0.8878  165.553   18.360  164.894   20.696  167.987   39.782   12.743   0.8121   12.597   1.5790 0.1455450 1.775586 
1 1 1  -28   18   19 o   15.977   0.7287  246.960   20.519  231.548   23.615  294.454   41.455   15.104   0.7817   16.850   1.2301 -1.746126 1.457491 
1 1 1  -28   18   20 o   11.745   0.8193  121.189   17.026  100.026   19.364  193.319   35.748   9.8813   0.9798   13.608   1.3135 -3.726988 1.638672 
1 1 1  -28   18   21 o   7.5644   0.7977   58.883   12.039   54.396   16.398   64.130   17.733   7.2527   1.1304   7.8761   1.1257 -0.6233187 1.595353 
1 1 1  -28   18   22 o   6.9494   0.8363   50.414   11.346   46.776   15.087   55.150   17.213   6.6181   1.1833   7.2807   1.1821 -0.6625915 1.672599 
1 1 1  -28   18   23 o   6.0315   0.8725   45.453   11.351   72.203   14.728   6.3186   17.814   8.3976   0.8769   3.6654   1.5085 4.732215 1.744908 
1 1 1  -28   18   24 o   15.420   0.5239  243.959   15.938  256.184   21.216  228.124   24.146   15.892   0.6675   14.947   0.8077 0.9446392 1.047818 
1 1 1  -28   18   25 o   16.365   0.5274  273.696   17.208  288.348   23.864  257.825   24.837   16.838   0.7087   15.893   0.7814 0.9448633 1.054872 
1 1 1  -28   18   26 o   6.0973   0.9450   40.740   11.241   33.119   15.462   49.285   16.372   5.4600   1.4071   6.7346   1.2619 -1.274585 1.890089 
1 1 1  -28   18   27 o   5.2777   1.0219   30.802   11.288   23.267   15.560   39.172   16.399   4.6312   1.4841   5.9242   1.4053 -1.292955 2.043857 
1 1 1  -28   18   28 o   4.1120   0.8447   10.755   10.092 -15.2615   14.107   38.030   14.444   2.3554   1.1167   5.8686   1.2677 -3.513219 1.689422 
1 1 1  -28   18   29 o   6.7173   0.8845   49.646   11.416   47.578   15.497   52.102   16.882   6.5741   1.2237   6.8604   1.2774 -0.2862716 1.768953 
1 1 1  -28   18   30 o   4.4271   1.0256   21.933   10.511   24.128   13.865   18.967   16.118   4.6136   1.3888   4.2405   1.5095 0.3731890 2.051222 
1 1 1  -28   18   31 o   8.5008   0.7162   76.460   12.154   74.159   16.597   79.121   17.848   8.3735   0.9911   8.6281   1.0343 -0.2546635 1.432462 
1 1 1  -28   18   32 o   3.5240   0.9870   8.5764   11.134   17.095   13.956  -6.3329   18.464   4.0027   1.4067   3.0453   1.3850 0.9574361 1.974083 
1 1 1  -28   18   33 f   10.959   0.7339  134.156   14.907  145.183   18.523  113.887   25.112   11.790   0.7855   10.127   1.2399 1.663804 1.467774 
1 1 1  -28   18   34 o   9.8238   0.7938  106.420   15.317  108.902   20.085  102.971   23.677   10.053   0.9990   9.5950   1.2338 0.4575472 1.587567 
1 1 1  -28   18   35 o   8.5397   0.9194   84.784   15.065   88.312   19.990   80.146   22.920   8.9188   1.1207   8.1607   1.4578 0.7580509 1.838768 
1 1 1  -28   19    1 o   12.361   0.8607  158.099   19.504  153.768   35.209  160.016   23.426   12.172   1.4464   12.551   0.9332 -0.3794346 1.721314 
1 1 1  -28   19    2 o   18.083   0.7257  333.275   26.221  331.461   37.853  334.948   36.356   18.028   1.0498   18.138   1.0022 -0.1102352 1.451393 
1 1 1  -28   19    3 o   8.1595   1.0536   70.350   16.821   73.996   23.658   66.622   23.920   8.4552   1.3990   7.8638   1.5758 0.5913248 2.107216 
1 1 1  -28   19    4 o   4.0624   1.1549   9.2217   14.296   7.3772   21.781   10.618   18.950   4.0794   1.6722   4.0454   1.5934 0.3400564E-01 2.309814 
1 1 1  -28   19    5 o   16.428   0.7972  274.892   25.641  281.459   40.825  270.614   32.950   16.553   1.2331   16.302   1.0106 0.2511368 1.594340 
1 1 1  -28   19    6 o   4.6169   1.2176   0.0857   16.533   43.302   28.974 -20.7794   20.132   6.3587   2.0238   2.8751   1.3543 3.483592 2.435151 
1 1 1  -28   19    7 o   11.288   0.9490  120.492   20.450  187.701   34.867   85.249   25.248   13.499   1.2914   9.0763   1.3909 4.422853 1.898006 
1 1 1  -28   19    8 o   9.9533   0.9717   99.891   18.739  112.813   31.296   92.669   23.397   10.410   1.5032   9.4966   1.2319 0.9134054 1.943465 
1 1 1  -28   19    9 o   7.2024   1.2584   57.029   17.185   54.945   30.572   57.991   20.778   7.0507   2.0471   7.3542   1.4642 -0.3034821 2.516824 
1 1 1  -28   19   10 o   13.870   0.7953  201.440   19.930  185.920   36.361  208.105   23.828   13.407   1.3561   14.334   0.8312 -0.9268465 1.590549 
1 1 1  -28   19   11 o   5.9416   1.2559   37.560   14.873   36.388   29.273   37.968   17.268   5.9554   2.0404   5.9278   1.4649 0.2768230E-01 2.511793 
1 1 1  -28   19   12 o   3.7741   1.1132   5.2773   13.543 -14.1066   27.113   11.722   15.633   3.6753   1.6741   3.8728   1.4678 -0.1974320 2.226492 
1 1 1  -28   19   13 o   11.185   1.1397  128.413   24.326   96.958   31.478  175.046   38.328   9.4326   1.7324   12.938   1.4812 -3.505673 2.279304 
1 1 1  -28   19   14 o   16.326   0.7437  246.691   22.145  213.634   25.766  340.103   43.314   14.491   0.8890   18.161   1.1925 -3.669595 1.487457 
1 1 1  -28   19   15 o   15.054   0.7676  216.148   20.276  199.783   23.224  268.618   41.585   14.024   0.8280   16.084   1.2928 -2.059277 1.535171 
1 1 1  -28   19   16 o   12.088   0.9615  162.391   18.673  170.525   21.265  134.991   39.027   12.955   0.8207   11.221   1.7390 1.733739 1.922948 
1 1 1  -28   19   17 o   26.968   0.6771  716.940   33.147  682.015   38.951  808.643   63.117   25.936   0.7509   28.001   1.1270 -2.065561 1.354288 
1 1 1  -28   19   18 o   8.7296   1.1475   87.968   15.646   91.957   17.634   73.213   33.915   9.4855   0.9295   7.9737   2.0983 1.511791 2.294933 
1 1 1  -28   19   19 o   14.085   0.7599  188.238   19.006  171.126   21.863  241.187   38.459   12.960   0.8435   15.211   1.2642 -2.250999 1.519778 
1 1 1  -28   19   20 o   23.466   0.5106  558.457   23.950  550.085   33.186  567.558   34.598   23.287   0.7125   23.645   0.7316 -0.3578243 1.021282 
1 1 1  -28   19   21 o   3.3557   0.9548   3.5531   10.542   14.191   14.774  -7.4800   15.047   3.9479   1.4400   2.7634   1.2542 1.184585 1.909629 
1 1 1  -28   19   22 o   4.5440   0.9990   22.217   10.686   30.433   13.955   10.571   16.615   5.2718   1.3251   3.8161   1.4955 1.455696 1.998075 
1 1 1  -28   19   23 o   19.909   0.5080  402.616   20.146  397.537   27.209  408.778   29.971   19.784   0.6877   20.033   0.7480 -0.2494640 1.016085 
1 1 1  -28   19   24 o   11.376   0.6061  132.278   13.676  129.106   18.116  136.480   20.853   11.235   0.8062   11.518   0.9052 -0.2829094 1.212216 
1 1 1  -28   19   25 o   12.497   0.5777  159.141   14.386  141.852   19.580  179.423   21.207   11.758   0.8326   13.236   0.8011 -1.478251 1.155458 
1 1 1  -28   19   26 f   10.117   0.6505  107.124   12.989  118.848   17.736   93.560   19.077   10.754   0.8246   9.4794   1.0062 1.274605 1.300949 
1 1 1  -28   19   27 o   6.5146   0.8842   46.296   11.042   43.600   14.725   49.758   16.689   6.3116   1.2106   6.7177   1.2891 -0.4060154 1.768402 
1 1 1  -28   19   28 o   7.0060   0.8464   53.717   11.316   38.736   15.663   70.076   16.368   5.8486   1.3641   8.1633   1.0025 -2.314680 1.692843 
1 1 1  -28   19   29 o   5.5169   0.9760   35.809   10.998   44.291   14.825   25.430   16.400   6.3095   1.2190   4.7243   1.5246 1.585198 1.951998 
1 1 1  -28   19   30 o   9.0855   0.6898   86.533   12.385   69.842   16.815  106.325   18.311   8.1030   1.0376   10.068   0.9094 -1.964936 1.379686 
1 1 1  -28   19   31 o   3.1380   0.8904   1.1856   9.8807   16.467   13.658 -15.5934   14.312   3.9416   1.3910   2.3345   1.1119 1.607146 1.780804 
1 1 1  -28   19   32 o   2.5162   0.8389 -15.0159   10.510 -21.4762   13.302  -4.2798   17.148   2.0483   0.9988   2.9841   1.3482 -0.9358008 1.677871 
1 1 1  -28   19   33 o   4.8425   1.0748   27.159   12.684   11.825   17.873   42.719   18.004   3.7643   1.5255   5.9207   1.5144 -2.156461 2.149506 
1 1 1  -28   19   34 o   13.837   0.7401  223.055   18.827  266.689   24.289  157.388   29.797   15.930   0.7624   11.744   1.2686 4.185751 1.480104 
1 1 1  -28   20    1 o   6.6713   1.2815   42.593   18.102   78.610   30.161   22.314   22.631   8.4300   1.8405   4.9126   1.7837 3.517404 2.562982 
1 1 1  -28   20    2 o   18.080   0.7421  337.436   26.567  297.701   38.706  372.832   36.532   17.030   1.1364   19.131   0.9548 -2.100948 1.484290 
1 1 1  -28   20    3 o   14.574   0.7546  218.149   21.904  203.260   31.664  231.813   30.333   14.077   1.1247   15.071   1.0063 -0.9939308 1.509163 
1 1 1  -28   20    4 o   7.6412   1.1623   62.749   17.009   69.101   26.743   58.434   22.043   7.9387   1.7330   7.3437   1.5495 0.5949287 2.324682 
1 1 1  -28   20    5 o   6.7794   1.3001   51.033   16.771   46.490   32.972   52.619   19.479   6.5665   2.1645   6.9922   1.4408 -0.4257059 2.600192 
1 1 1  -28   20    6 o   15.655   0.7710  253.501   21.657  245.092   40.473  256.874   25.636   15.387   1.3152   15.923   0.8050 -0.5356150 1.541981 
1 1 1  -28   20    7 f   4.5901   1.2333   7.0385   14.303   38.115   29.537  -2.4800   16.347   6.0409   2.0496   3.1394   1.3724 2.901500 2.466655 
1 1 1  -28   20    8 o   9.9077   0.9478  102.671   16.896   99.860   31.418  103.815   20.041   9.7305   1.6144   10.085   0.9936 -0.3545742 1.895680 
1 1 1  -28   20    9 o   11.305   0.8104  121.166   17.188  162.163   31.656  104.027   20.468   12.521   1.2641   10.088   1.0145 2.432714 1.620833 
1 1 1  -28   20   10 o   14.185   0.7277  202.808   19.241  214.624   34.459  197.455   23.193   14.425   1.1945   13.946   0.8316 0.4787750 1.455417 
1 1 1  -28   20   11 o   11.380   0.8156  130.734   17.328  140.986   31.052  126.098   20.882   11.641   1.3337   11.119   0.9390 0.5224094 1.631128 
1 1 1  -28   20   12 f   13.609   0.9606  187.609   25.690  164.413   32.804  224.398   41.313   12.575   1.3043   14.644   1.4106 -2.068585 1.921232 
1 1 1  -28   20   13 o   11.603   1.0606  153.408   19.603  163.348   22.661  123.859   39.072   12.660   0.8950   10.546   1.9232 2.113597 2.121298 
1 1 1  -28   20   14 o   14.072   0.8296  198.421   20.913  190.816   24.432  219.268   40.452   13.680   0.8930   14.464   1.3983 -0.7840109 1.659138 
1 1 1  -28   20   15 o   9.2989   1.1442   94.958   17.567   96.370   20.213   90.600   35.513   9.6846   1.0436   8.9132   2.0367 0.7714005 2.288477 
1 1 1  -28   20   16 o   8.2992   1.2040   84.452   16.087   91.495   18.148   58.625   34.755   9.4530   0.9599   7.1453   2.2084 2.307688 2.408046 
1 1 1  -28   20   17 o   10.229   1.0088  111.794   16.699  112.030   19.057  111.016   34.657   10.468   0.9103   9.9909   1.8007 0.4769373 2.017672 
1 1 1  -28   20   18 o   8.1654   1.0804   51.207   15.061   32.687   16.809  126.615   33.917   5.4526   1.4962   10.878   1.5589 -5.425606 2.160732 
1 1 1  -28   20   19 o   2.8389   0.8954  -5.6117   10.531   0.4062   14.479 -12.3720   15.346   3.0656   1.3158   2.6122   1.2147 0.4534738 1.790762 
1 1 1  -28   20   20 o   8.4897   0.7557   76.218   12.538   88.996   17.141   61.515   18.387   9.3093   0.9206   7.6701   1.1986 1.639201 1.511376 
1 1 1  -28   20   21 o   9.0082   0.6790   83.035   12.151   70.658   16.526   97.597   17.926   8.2716   0.9990   9.7448   0.9198 -1.473281 1.357937 
1 1 1  -28   20   22 o   13.525   0.5532  185.934   14.846  180.274   19.668  193.431   22.634   13.302   0.7393   13.748   0.8232 -0.4463682 1.106448 
1 1 1  -28   20   23 o   2.5977   0.8391  -7.2963   9.4796  -7.0649   12.131  -7.6591   15.191   2.4376   1.1140   2.7578   1.2550 -0.3202937 1.678122 
1 1 1  -28   20   24 o   9.8464   0.6485   99.936   12.730   97.578   17.241  102.763   18.875   9.7294   0.8860   9.9634   0.9472 -0.2339277 1.297001 
1 1 1  -28   20   25 o   13.130   0.5644  176.839   14.777  174.499   20.077  179.605   21.827   13.047   0.7694   13.212   0.8260 -0.1649265 1.128847 
1 1 1  -28   20   26 o   8.8640   0.6874   82.144   12.136   83.258   16.519   80.837   17.889   8.9478   0.9231   8.7801   1.0187 0.1676836 1.374702 
1 1 1  -28   20   27 o   9.5806   0.6683   97.433   12.617  108.037   17.159   84.952   18.617   10.201   0.8410   8.9598   1.0389 1.241464 1.336646 
1 1 1  -28   20   28 o   13.291   0.5570  183.554   14.751  194.788   20.463  171.404   21.282   13.740   0.7447   12.842   0.8286 0.8981552 1.114057 
1 1 1  -28   20   29 o   17.859   0.5151  329.625   18.353  337.609   25.287  320.736   26.680   18.111   0.6981   17.608   0.7576 0.5028725 1.030237 
1 1 1  -28   20   30 o   3.2834   0.9038   5.9853   9.6705   17.089   12.751  -9.0481   14.837   3.9608   1.3467   2.6060   1.2057 1.354806 1.807564 
1 1 1  -28   20   31 o   5.0621   0.9873   29.386   10.847   17.512   14.714   43.517   16.052   4.0170   1.4410   6.1071   1.3501 -2.090067 1.974633 
1 1 1  -28   20   32 o   6.0731   0.9126   44.365   11.064   59.853   15.153   26.683   16.192   7.4382   1.0186   4.7080   1.5145 2.730203 1.825145 
1 1 1  -28   20   33 o   3.0275   0.9643  -2.9047   12.363  -7.0551   17.399   1.3273   17.569   2.8594   1.3168   3.1956   1.4091 -0.3362348 1.928594 
1 1 1  -28   21    1 o   17.865   0.7166  317.313   24.230  357.325   42.685  298.291   29.431   18.610   1.1468   17.119   0.8596 1.491018 1.433186 
1 1 1  -28   21    2 o   19.377   0.6851  396.625   25.134  339.208   41.115  430.887   31.760   18.141   1.1332   20.612   0.7704 -2.470821 1.370275 
1 1 1  -28   21    3 o   11.828   0.7936  149.688   17.749  123.730   28.727  165.714   22.572   10.901   1.3177   12.755   0.8848 -1.854056 1.587191 
1 1 1  -28   21    4 o   18.195   0.6747  331.314   23.306  360.108   40.505  317.062   28.496   18.719   1.0819   17.671   0.8063 1.048067 1.349349 
1 1 1  -28   21    5 o   12.252   0.8790  155.734   19.068  155.221   36.613  155.925   22.336   12.136   1.5085   12.368   0.9030 -0.2321815 1.758071 
1 1 1  -28   21    6 o   4.5738   1.1153   20.346   14.083 -15.8032   28.047   32.534   16.285   3.6775   1.6856   5.4701   1.4610 -1.792562 2.230586 
1 1 1  -28   21    7 o   3.9494   1.1727   5.8710   13.667   5.1504   28.469   6.0868   15.579   4.3987   1.8652   3.5001   1.4221 0.8986020 2.345490 
1 1 1  -28   21    8 o   6.1920   1.2583   36.361   14.783   58.623   29.695   29.026   17.045   7.1958   1.9943   5.1882   1.5349 2.007654 2.516603 
1 1 1  -28   21    9 o   5.6674   1.2259   25.445   14.328   59.910   28.495   13.783   16.576   7.2841   1.9264   4.0506   1.5166 3.233469 2.451760 
1 1 1  -28   21   10 o   10.434   0.8812  110.284   16.794  120.008   31.332  106.363   19.894   10.674   1.4677   10.194   0.9758 0.4800282 1.762469 
1 1 1  -28   21   11 o   10.201   1.2448  114.757   24.115  119.550   31.241  107.692   37.932   10.649   1.4668   9.7522   2.0116 0.8970585 2.489577 
1 1 1  -28   21   12 o   4.3338   1.2590   4.8336   19.349   23.563   23.994 -29.9987   32.722   5.0049   1.8336   3.6627   1.7257 1.342198 2.517958 
1 1 1  -28   21   13 o   5.7585   1.4441   31.311   20.674   20.880   26.385   47.901   33.273   4.9591   1.9003   6.5580   2.1750 -1.598962 2.888193 
1 1 1  -28   21   14 o   4.4449   1.3019   8.7804   19.327   18.499   24.411  -7.5455   31.639   4.7367   1.8247   4.1531   1.8574 0.5836411 2.603730 
1 1 1  -28   21   15 o   8.7910   1.2625   87.734   20.955   93.699   26.375   77.524   34.506   9.4222   1.3996   8.1597   2.1016 1.262513 2.525042 
1 1 1  -28   21   16 o   7.2408   1.3865   61.615   20.543   67.539   26.255   52.263   32.989   7.7455   1.7376   6.7361   2.1612 1.009366 2.773071 
1 1 1  -28   21   17 o   17.255   0.8279  310.875   28.003  312.841   36.300  307.985   44.009   17.395   1.0434   17.115   1.2857 0.2803211 1.655828 
1 1 1  -28   21   18 o   4.7856   1.0709   24.607   11.484   23.821   16.737   25.307   15.786   4.7362   1.5412   4.8350   1.4874 -0.9879780E-01 2.141876 
1 1 1  -28   21   19 o   4.6606   1.0569   22.990   11.147   25.918   16.457   20.507   15.153   4.8880   1.5212   4.4333   1.4676 0.4546704 2.113714 
1 1 1  -28   21   20 o   9.4168   0.7008   91.649   13.191   92.687   19.017   90.687   18.313   9.4639   1.0047   9.3698   0.9772 0.9410477E-01 1.401582 
1 1 1  -28   21   21 o   5.6562   0.9214   35.321   10.939   51.927   15.355   18.209   15.588   7.0556   1.0882   4.2569   1.4872 2.798704 1.842792 
1 1 1  -28   21   22 o   7.7686   0.7283   61.702   11.211   54.191   14.712   72.108   17.315   7.2179   1.0191   8.3192   1.0407 -1.101317 1.456579 
1 1 1  -28   21   23 o   7.1966   0.7839   53.366   11.122   48.484   14.337   60.740   17.623   6.8086   1.0529   7.5846   1.1617 -0.7760100 1.567871 
1 1 1  -28   21   24 o   12.758   0.5752  166.421   14.617  154.558   19.636  181.166   21.891   12.257   0.8010   13.258   0.8256 -1.001619 1.150319 
1 1 1  -28   21   25 o   12.009   0.5955  150.491   14.163  159.463   19.143  139.638   21.052   12.442   0.7693   11.576   0.9093 0.8659897 1.191036 
1 1 1  -28   21   26 o   11.896   0.5967  148.368   14.018  156.605   18.769  137.978   21.080   12.315   0.7620   11.478   0.9183 0.8373260 1.193323 
1 1 1  -28   21   27 o   5.8053   0.9577   38.345   10.906   35.019   14.884   42.202   16.025   5.5287   1.3563   6.0820   1.3524 -0.5533881 1.915350 
1 1 1  -28   21   28 o   4.3882   0.8736   18.875   10.406   40.755   14.154  -6.8590   15.350   6.0287   1.2159   2.7477   1.2547 3.280995 1.747176 
1 1 1  -28   21   29 o   5.8448   0.9497   40.360   10.943   47.567   14.853   31.806   16.183   6.5173   1.1831   5.1723   1.4859 1.345045 1.899346 
1 1 1  -28   21   30 o   6.2478   0.9316   45.133   11.267   41.221   15.469   49.553   16.443   5.9423   1.3342   6.5534   1.3004 -0.6110449 1.863159 
1 1 1  -28   21   31 o   11.413   0.6099  139.342   13.763  152.209   18.781  124.421   20.226   12.046   0.7796   10.779   0.9382 1.267087 1.219800 
1 1 1  -28   21   32 o   4.1587   1.0706   19.978   11.517   19.035   17.372   20.718   15.384   4.1181   1.5505   4.1992   1.4769 -0.8106375E-01 2.141297 
1 1 1  -28   22    1 o   9.1315   0.9703   82.018   16.406  102.708   30.713   73.758   19.407   9.8213   1.5636   8.4417   1.1495 1.379589 1.940664 
1 1 1  -28   22    2 o   6.0897   1.0588   42.830   13.979   18.631   22.054   59.079   18.072   4.6339   1.7465   7.5455   1.1976 -2.911667 2.117657 
1 1 1  -28   22    3 o   8.7704   0.9263   82.688   15.070   76.298   24.775   86.441   18.985   8.3708   1.5365   9.1700   1.0352 -0.7992811 1.852683 
1 1 1  -28   22    4 o   7.0309   1.1404   60.882   15.371   33.216   28.297   72.462   18.307   5.6784   2.0024   8.3834   1.0919 -2.704971 2.280713 
1 1 1  -28   22    5 o   3.2691   1.0601  -9.5535   13.131  -6.5980   27.317 -10.4416   14.974   3.8881   1.7333   2.6502   1.2209 1.237809 2.120134 
1 1 1  -28   22    6 o   9.1198   0.9991   80.503   16.754  106.193   32.038   70.833   19.656   9.9746   1.6060   8.2650   1.1891 1.709565 1.998292 
1 1 1  -28   22    7 o   8.5650   1.0349   68.139   16.112  109.338   30.928   52.793   18.876   10.151   1.5233   6.9784   1.4011 3.173042 2.069730 
1 1 1  -28   22    8 o   9.4351   1.0375   97.259   16.691   90.845   31.683   99.722   19.637   9.0130   1.8203   9.8571   0.9961 -0.8440752 2.075044 
1 1 1  -28   22    9 o   5.8954   1.4805   33.458   21.734   22.773   27.813   50.220   34.833   5.1086   1.9526   6.6823   2.2258 -1.573657 2.960907 
1 1 1  -28   22   10 o   7.0871   1.4630   54.206   22.243   37.190   28.701   79.797   35.196   5.8897   2.0202   8.2845   2.1165 -2.394789 2.925907 
1 1 1  -28   22   11 f   5.4610   1.3021   32.879   16.594   38.781   19.062   14.409   33.720   5.9156   1.5809   5.0065   2.0695 0.9091392 2.604241 
1 1 1  -28   22   12 o   16.904   0.7764  295.245   23.281  294.539   27.274  297.140   44.690   17.002   0.8021   16.806   1.3296 0.1960831 1.552807 
1 1 1  -28   22   13 o   3.8875   1.1859 -10.4647   14.624 -20.3967   16.578   24.370   31.047   2.4953   1.1908   5.2798   2.0511 -2.784549 2.371726 
1 1 1  -28   22   14 o   5.3727   1.1789   34.433   15.628   46.482   17.852  -5.0787   32.328   6.5067   1.4124   4.2386   1.8879 2.268026 2.357720 
1 1 1  -28   22   15 f   12.818   0.8242  161.763   18.828  150.928   21.806  193.509   37.325   12.130   0.8988   13.505   1.3819 -1.375406 1.648475 
1 1 1  -28   22   16 o   4.3407   1.2832   8.9433   18.350   12.047   23.181   3.7351   30.029   4.3068   1.7401   4.3745   1.8865 -0.6766558E-01 2.566432 
1 1 1  -28   22   17 o   5.9301   1.2218   40.349   18.856   66.108   23.652  -4.5756   31.235   7.6936   1.5897   4.1665   1.8557 3.527139 2.443501 
1 1 1  -28   22   18 o   6.0111   1.1152   40.950   13.026   38.309   23.205   42.166   15.740   5.8158   1.8057   6.2065   1.3092 -0.3906803 2.230384 
1 1 1  -28   22   19 o   10.432   0.7907  112.483   15.564  117.995   27.113  109.774   19.008   10.546   1.2854   10.317   0.9212 0.2290401 1.581393 
1 1 1  -28   22   20 o   5.8634   1.1365   36.716   12.880   46.440   23.527   32.554   15.391   6.3254   1.7830   5.4013   1.4097 0.9240623 2.272974 
1 1 1  -28   22   21 o   5.0896   1.0374   29.910   12.182   12.262   19.210   41.781   15.756   4.0347   1.5995   6.1445   1.3214 -2.109792 2.074713 
1 1 1  -28   22   22 o   8.0529   0.8193   68.432   13.076   70.813   19.999   66.653   17.282   8.1472   1.2273   7.9586   1.0857 0.1885395 1.638648 
1 1 1  -28   22   23 o   3.9146   1.0560   12.829   11.446   18.798   17.667   8.5126   15.025   4.3156   1.5746   3.5137   1.4075 0.8019414 2.111920 
1 1 1  -28   22   24 o   5.7578   1.0292   38.462   11.917   33.645   17.099   43.012   16.618   5.3754   1.5218   6.1402   1.3861 -0.7648768 2.058398 
1 1 1  -28   22   25 o   4.5190   1.0646   21.644   11.765   32.437   17.144   12.037   16.174   5.2649   1.5342   3.7732   1.4764 1.491665 2.129208 
1 1 1  -28   22   26 o   4.6959   1.0855   24.727   11.910   31.792   17.382   18.474   16.353   5.1967   1.5529   4.1951   1.5173 1.001509 2.171101 
1 1 1  -28   22   27 o   4.1398   1.0780   17.666   11.730   20.349   17.340   15.403   15.927   4.3307   1.5630   3.9489   1.4850 0.3817708 2.155965 
1 1 1  -28   22   28 o   11.852   0.5874  146.992   13.903  139.287   19.056  155.759   20.329   11.523   0.8269   12.180   0.8345 -0.6570396 1.174791 
1 1 1  -28   22   29 o   7.5033   0.8287   62.426   11.680   42.198   15.780   86.936   17.370   5.9985   1.3481   9.0081   0.9641 -3.009522 1.657398 
1 1 1  -28   22   30 o   10.453   0.6359  116.103   13.262  106.475   18.088  127.296   19.503   9.9819   0.9060   10.925   0.8926 -0.9427681 1.271871 
1 1 1  -28   22   31 o   8.9945   0.7343   88.693   13.087  104.559   18.973   74.293   18.075   9.8146   0.9666   8.1744   1.1056 1.640191 1.468527 
1 1 1  -28   23    1 o   5.1733   1.2304   28.222   14.354   26.405   26.298   28.992   17.131   5.1994   1.9174   5.1472   1.5425 0.5218744E-01 2.460841 
1 1 1  -28   23    2 o   2.3350   0.8016 -27.6132   10.987 -13.8857   17.820 -36.0305   13.954   2.8191   1.3103   1.8508   0.9239 0.9683019 1.603246 
1 1 1  -28   23    3 o   13.675   0.7145  195.251   18.686  183.984   30.822  201.800   23.497   13.294   1.1592   14.057   0.8358 -0.7623672 1.429092 
1 1 1  -28   23    4 o   10.564   0.8889  111.626   17.058  130.159   32.582  104.629   20.021   11.049   1.4744   10.079   0.9932 0.9706459 1.777713 
1 1 1  -28   23    5 o   12.900   0.7983  160.451   19.024  206.431   35.949  142.565   22.421   14.022   1.2819   11.779   0.9517 2.242697 1.596603 
1 1 1  -28   23    6 o   16.325   0.7348  272.374   22.199  283.168   40.071  267.594   26.664   16.459   1.2173   16.192   0.8234 0.2677956 1.469597 
1 1 1  -28   23    7 o   15.643   0.7404  247.929   21.066  265.265   39.443  241.011   24.918   15.916   1.2391   15.370   0.8106 0.5455942 1.480721 
1 1 1  -28   23    8 o   4.3074   1.3169  -1.0898   20.740 -12.4095   26.891   15.530   32.584   3.6479   1.6638   4.9668   2.0417 -1.318944 2.633804 
1 1 1  -28   23    9 o   19.254   0.7232  363.199   25.391  337.156   29.811  431.998   48.453   18.171   0.8203   20.337   1.1913 -2.165857 1.446374 
1 1 1  -28   23   10 o   4.2721   1.1555   12.137   16.100   28.187   18.230 -44.7563   34.323   5.0935   1.6036   3.4507   1.6640 1.642749 2.310978 
1 1 1  -28   23   11 o   9.6823   1.2268  116.294   18.713  126.991   21.446   82.151   38.312   11.104   0.9656   8.2601   2.2556 2.844298 2.453599 
1 1 1  -28   23   12 o   6.1282   1.3254   36.593   15.706   29.949   17.944   58.355   32.475   5.2182   1.5821   7.0382   2.1271 -1.820026 2.650894 
1 1 1  -28   23   13 o   4.3326   1.2355   13.441   15.361   17.156   17.628   1.7209   31.309   4.2884   1.5716   4.3769   1.9067 -0.8856916E-01 2.470915 
1 1 1  -28   23   14 o   8.1077   1.1405   61.315   16.082   47.272   18.444  105.860   32.848   6.5334   1.4494   9.6819   1.7613 -3.148493 2.280970 
1 1 1  -28   23   15 o   4.3009   1.1821   14.713   15.179   24.011   17.567 -12.6833   30.154   4.7525   1.5806   3.8493   1.7581 0.9031620 2.364118 
1 1 1  -28   23   16 o   8.4260   1.1320   78.713   16.061   78.687   18.503   78.791   32.348   8.6927   1.0643   8.1593   1.9982 0.5333881 2.263970 
1 1 1  -28   23   17 o   9.4299   0.7037   92.086   13.206  104.980   19.131   80.351   18.252   10.075   0.9495   8.7852   1.0388 1.289349 1.407326 
1 1 1  -28   23   18 o   4.6458   1.0395   22.870   10.879   29.398   16.386   17.724   14.548   5.1268   1.5016   4.1648   1.4378 0.9619679 2.078985 
1 1 1  -28   23   19 o   6.9715   0.9093   56.634   12.071   25.520   17.288   86.236   16.863   4.8194   1.5663   9.1236   0.9241 -4.304117 1.818578 
1 1 1  -28   23   20 o   10.834   0.6232  121.467   13.496  126.514   19.217  116.555   18.959   11.061   0.8687   10.607   0.8937 0.4545212 1.246319 
1 1 1  -28   23   21 o   5.1677   1.0734   29.160   11.955   40.961   18.523   20.733   15.653   5.9478   1.5437   4.3875   1.4920 1.560354 2.146878 
1 1 1  -28   23   22 o   3.8923   1.0326   13.743   11.379   4.1657   17.589   20.636   14.923   3.4444   1.4636   4.3402   1.4570 -0.8957646 2.065120 
1 1 1  -28   23   23 o   4.3419   0.9875   15.524   11.227   38.470   17.280  -1.2400   14.769   5.7417   1.4914   2.9421   1.2948 2.799669 1.975020 
1 1 1  -28   23   24 o   5.9225   1.0600   35.634   12.938   67.488   22.007   18.808   15.994   7.6342   1.4948   4.2109   1.5032 3.423329 2.119920 
1 1 1  -28   23   25 f   13.916   0.6721  200.148   18.130  223.156   30.143  187.106   22.694   14.453   1.0428   13.380   0.8481 1.073069 1.344129 
1 1 1  -28   23   26 o   20.186   0.6092  421.414   23.955  459.135   39.163  398.865   30.280   20.801   0.9414   19.571   0.7736 1.229183 1.218452 
1 1 1  -28   23   27 o   9.4458   0.8703  101.508   15.432   91.234   25.745  107.270   19.279   8.8768   1.4502   10.015   0.9625 -1.137992 1.740509 
1 1 1  -28   23   28 o   4.2683   1.1012   11.826   12.857   41.075   22.318  -2.7014   15.729   5.6294   1.7746   2.9072   1.3042 2.722165 2.202307 
1 1 1  -28   23   29 o   7.9174   0.9569   69.992   14.117   85.333   24.595   62.455   17.239   8.3567   1.5279   7.4782   1.1526 0.8785090 1.913895 
1 1 1  -28   24    1 f   17.034   0.7213  304.781   23.849  279.700   37.648  321.591   30.821   16.362   1.1505   17.707   0.8703 -1.345749 1.442595 
1 1 1  -28   24    2 o   7.6941   0.9698   63.066   14.304   67.580   22.815   60.143   18.360   7.8175   1.5139   7.5707   1.2126 0.2468886 1.939673 
1 1 1  -28   24    3 o   5.7582   1.0936   35.563   13.023   49.523   20.045   25.367   17.131   6.6619   1.5359   4.8544   1.5573 1.807498 2.187291 
1 1 1  -28   24    4 o   6.3323   1.1205   52.773   14.760   13.623   30.541   64.704   16.860   4.7692   1.9703   7.8955   1.0677 -3.126323 2.241005 
1 1 1  -28   24    5 o   8.5140   1.1527   92.161   16.337   56.505   31.705  105.049   19.062   6.9272   2.1035   10.101   0.9436 -3.173568 2.305461 
1 1 1  -28   24    6 o   7.2299   1.1821   62.964   15.773   45.376   30.333   69.482   18.466   6.2968   2.0761   8.1630   1.1311 -1.866250 2.364208 
1 1 1  -28   24    7 o   10.843   1.1356  125.388   24.398  108.086   32.091  149.087   37.558   9.9718   1.6091   11.715   1.6030 -1.743189 2.271275 
1 1 1  -28   24    8 o   10.892   0.9472  115.021   18.493  102.738   21.360  151.782   36.952   9.9433   1.0741   11.841   1.5604 -1.897452 1.894326 
1 1 1  -28   24    9 o   9.3048   1.1650   92.044   18.414   88.042   21.226  104.218   37.018   9.1746   1.1568   9.4349   2.0225 -0.2602892 2.329972 
1 1 1  -28   24   10 o   6.4872   1.3188   49.845   16.777   52.762   19.108   40.029   35.054   6.9132   1.4292   6.0611   2.2169 0.8521419 2.637666 
1 1 1  -28   24   11 o   7.1972   1.2975   57.736   16.634   56.047   18.954   63.393   34.694   7.1489   1.3756   7.2455   2.2005 -0.9663153E-01 2.595090 
1 1 1  -28   24   12 o   4.6032   1.2989   15.172   15.787   13.160   18.029   21.785   32.688   4.0414   1.5650   5.1651   2.0735 -1.123684 2.597793 
1 1 1  -28   24   13 o   10.494   1.0822  124.533   18.202  128.062   20.892  113.417   37.079   11.134   0.9382   9.8538   1.9505 1.280344 2.164403 
1 1 1  -28   24   14 o   6.8154   1.2621   42.287   15.454   30.407   17.507   84.207   32.886   5.2134   1.5587   8.4175   1.9856 -3.204027 2.524267 
1 1 1  -28   24   15 o   4.9956   1.2042   28.471   14.743   35.644   16.602   1.7063   32.068   5.6293   1.4617   4.3620   1.9141 1.267266 2.408370 
1 1 1  -28   24   16 o   6.3553   0.9450   44.526   11.630   51.429   17.014   38.470   15.935   6.8443   1.2903   5.8664   1.3810 0.9779534 1.889979 
1 1 1  -28   24   17 o   7.6258   0.7941   61.661   12.037   54.770   17.157   68.341   16.891   7.1776   1.1952   8.0740   1.0460 -0.8963785 1.588257 
1 1 1  -28   24   18 o   7.8041   0.8017   66.330   11.957   55.243   17.515   76.005   16.362   7.0741   1.2853   8.5342   0.9586 -1.460035 1.603408 
1 1 1  -28   24   19 o   5.7114   1.0118   37.175   11.559   42.380   16.844   32.544   15.890   6.0981   1.4094   5.3247   1.4520 0.7733707 2.023552 
1 1 1  -28   24   20 o   2.6755   0.8535  -4.9018   9.6924  -3.5244   13.617  -6.3162   13.799   2.7267   1.2190   2.6243   1.1950 0.1023445 1.707061 
1 1 1  -28   24   21 o   4.6206   1.0002   24.368   10.329   29.546   14.102   18.373   15.172   5.0797   1.3607   4.1615   1.4663 0.9181170 2.000448 
1 1 1  -28   24   22 o   7.4520   0.7511   58.899   11.159   53.403   15.160   65.398   16.486   7.0704   1.0721   7.8335   1.0523 -0.7630720 1.502230 
1 1 1  -28   24   23 o   3.4062   0.9317   5.9433   10.115   19.427   14.280  -7.6335   14.330   4.1987   1.4251   2.6137   1.2005 1.585050 1.863378 
1 1 1  -28   24   24 o   8.7760   0.7058   82.367   12.326   91.891   17.519   73.032   17.345   9.3103   0.9409   8.2417   1.0523 1.068546 1.411560 
1 1 1  -28   24   25 o   7.3808   0.8680   61.181   12.197   80.322   17.817   44.299   16.733   8.6287   1.0324   6.1329   1.3956 2.495798 1.735982 
1 1 1  -28   24   26 o   3.2395   0.9353  -1.9780   11.118   20.086   16.360 -20.9097   15.155   4.2250   1.5190   2.2541   1.0915 1.970882 1.870512 
1 1 1  -28   24   27 o   2.7580   0.8846  -5.3736   10.798 -13.1532   16.049   1.0614   14.596   2.5491   1.2033   2.9669   1.2969 -0.4177229 1.769166 
1 1 1  -28   24   28 o   14.219   0.6707  212.560   18.573  246.848   30.681  192.727   23.335   15.011   1.0219   13.427   0.8689 1.584318 1.341428 
1 1 1  -28   25    1 o   7.7460   1.3241   75.473   19.691   84.442   23.126   51.829   37.548   8.9029   1.2988   6.5892   2.3078 2.313674 2.648199 
1 1 1  -28   25    2 o   11.665   1.0882  135.177   23.074   84.039   28.506  232.361   39.297   8.5796   1.7211   14.750   1.3321 -6.170676 2.176404 
1 1 1  -28   25    3 o   7.1929   1.2587   68.807   19.077   85.162   22.359   25.039   36.577   8.9671   1.2467   5.4186   2.1870 3.548426 2.517397 
1 1 1  -28   25    4 o   4.5322   1.2917   15.075   17.920   9.2809   28.749   18.757   22.917   4.4646   1.8827   4.5997   1.7690 -0.1351585 2.583387 
1 1 1  -28   25    5 o   13.831   1.0038  204.941   27.699  188.624   37.772  223.925   40.742   13.232   1.4272   14.429   1.4118 -1.196263 2.007557 
1 1 1  -28   25    6 o   14.978   0.9669  238.934   28.826  226.799   38.574  254.281   43.381   14.582   1.3226   15.374   1.4108 -0.7922831 1.933842 
1 1 1  -28   25    7 f   21.321   0.7172  453.734   27.919  427.991   32.913  519.792   52.724   20.435   0.8053   22.207   1.1871 -1.771313 1.434479 
1 1 1  -28   25    8 o   10.137   1.1813  125.727   18.900  136.112   21.821   94.545   37.812   11.467   0.9515   8.8072   2.1625 2.659739 2.362576 
1 1 1  -28   25    9 f   18.102   0.7482  339.982   24.464  337.145   28.954  347.058   45.735   18.135   0.7983   18.068   1.2656 0.6710434E-01 1.496350 
1 1 1  -28   25   10 o   7.8344   1.2258   80.964   16.781   91.063   19.117   47.037   35.038   9.3485   1.0224   6.3203   2.2282 3.028112 2.451568 
1 1 1  -28   25   11 o   5.8658   1.3135   39.230   15.857   39.833   18.107   37.243   32.849   5.9268   1.5202   5.8049   2.1425 0.1218925 2.627037 
1 1 1  -28   25   12 o   15.491   0.8679  277.322   22.186  300.828   25.838  211.349   43.287   17.140   0.7537   13.841   1.5637 3.298795 1.735853 
1 1 1  -28   25   13 o   5.3069   1.1263   35.465   15.380   49.776   17.503 -13.0375   32.221   6.6938   1.3539   3.9200   1.8004 2.773803 2.252620 
1 1 1  -28   25   14 o   15.147   0.7704  233.021   20.633  223.197   23.920  261.578   40.781   14.719   0.8125   15.575   1.3092 -0.8556433 1.540837 
1 1 1  -28   25   15 o   3.9201   1.0241   12.894   10.954   22.558   16.402   5.1152   14.717   4.5485   1.5274   3.2918   1.3645 1.256696 2.048140 
1 1 1  -28   25   16 o   18.036   0.5204  334.719   18.755  351.022   26.505  318.371   26.542   18.489   0.7168   17.583   0.7547 0.9058437 1.040857 
1 1 1  -28   25   17 o   9.7794   0.6547  100.417   12.755   96.741   18.643  103.651   17.490   9.5880   0.9722   9.9708   0.8770 -0.3827953 1.309363 
1 1 1  -28   25   18 o   18.161   0.5218  341.035   18.881  371.407   26.562  310.018   26.844   19.009   0.6987   17.313   0.7752 1.696032 1.043630 
1 1 1  -28   25   19 o   14.775   0.5427  226.131   16.009  238.984   22.498  212.948   22.785   15.218   0.7392   14.331   0.7949 0.8875399 1.085499 
1 1 1  -28   25   20 o   3.0254   0.9003   1.6885   9.6929   9.4916   13.482  -6.6594   13.945   3.4344   1.3468   2.6165   1.1952 0.8178427 1.800683 
1 1 1  -28   25   21 o   6.0878   0.8893   41.405   10.703   27.883   14.650   56.884   15.674   4.8974   1.4157   7.2783   1.0768 -2.380932 1.778698 
1 1 1  -28   25   22 o   4.7186   0.9971   25.714   10.108   22.733   13.567   29.434   15.155   4.4416   1.3810   4.9955   1.4387 -0.5539451 1.994208 
1 1 1  -28   25   23 o   8.8568   0.7046   85.097   12.249  101.788   17.230   68.040   17.418   9.8128   0.8779   7.9009   1.1023 1.911980 1.409179 
1 1 1  -28   25   24 o   6.1121   0.9421   43.645   11.197   47.205   16.015   40.240   15.661   6.3836   1.2986   5.8407   1.3652 0.5429301 1.884144 
1 1 1  -28   25   25 o   4.4794   1.0244   22.024   11.139   36.316   16.696   10.558   14.954   5.4407   1.4904   3.5181   1.4060 1.922621 2.048881 
1 1 1  -28   25   26 f   3.6057   1.0128   11.671   10.910   15.253   16.180   8.6838   14.774   3.8406   1.4838   3.3708   1.3790 0.4697893 2.025673 
1 1 1  -28   26    1 o   5.5477   1.3538   35.907   17.783   39.877   20.777   25.031   34.387   5.8475   1.6847   5.2479   2.1197 0.5995317 2.707610 
1 1 1  -28   26    2 o   7.0246   1.1703   69.756   18.559   93.306   21.787   7.4787   35.429   9.3771   1.1617   4.6721   2.0318 4.705019 2.340501 
1 1 1  -28   26    3 o   8.9028   1.2351   86.631   20.038   78.900   23.914  104.850   36.714   8.5138   1.4045   9.2919   2.0322 -0.7780762 2.470275 
1 1 1  -28   26    4 o   18.700   0.8888  376.478   33.009  406.826   45.547  342.906   47.906   19.588   1.1627   17.813   1.3447 1.774889 1.777652 
1 1 1  -28   26    5 o   3.4673   1.1155  -5.0935   15.304   0.5863   17.386 -24.6466   32.257   3.2966   1.4285   3.6380   1.7138 -0.3413243 2.231094 
1 1 1  -28   26    6 o   7.6485   1.2640   72.023   17.661   76.948   20.505   57.869   34.760   8.4986   1.2064   6.7983   2.2215 1.700317 2.527921 
1 1 1  -28   26    7 f   3.3121   1.0840 -10.7262   15.154 -10.2100   17.782 -12.0957   28.965   2.8997   1.3339   3.7244   1.7092 -0.8246315 2.168090 
1 1 1  -28   26    8 o   9.4380   1.1062   97.061   17.364   94.115   19.921  106.376   35.425   9.4626   1.0526   9.4134   1.9459 0.4916859E-01 2.212381 
1 1 1  -28   26    9 o   14.432   0.8038  218.953   20.881  216.333   24.658  225.594   39.259   14.462   0.8525   14.401   1.3630 0.6077194E-01 1.607657 
1 1 1  -28   26   10 o   5.0154   1.2879   27.078   15.577   28.604   17.944   22.409   31.385   5.0183   1.5922   5.0124   2.0249 0.5814075E-02 2.575878 
1 1 1  -28   26   11 f   14.547   0.7859  213.271   20.358  200.027   23.608  251.682   40.205   13.890   0.8498   15.203   1.3223 -1.312554 1.571835 
1 1 1  -28   26   12 o   7.2690   1.2348   57.125   15.801   50.453   18.137   78.143   32.190   6.6626   1.4053   7.8753   2.0307 -1.212723 2.469504 
1 1 1  -28   26   13 o   7.7141   1.1976   70.267   15.862   70.629   18.126   69.084   32.780   8.1300   1.1148   7.2982   2.1200 0.8318415 2.395217 
1 1 1  -28   26   14 o   4.3963   1.0556   21.298   11.054   20.046   16.797   22.253   14.680   4.3348   1.5412   4.4578   1.4429 -0.1230559 2.111209 
1 1 1  -28   26   15 o   9.2393   0.6930   89.905   12.759   92.068   18.958   88.113   17.249   9.3223   1.0168   9.1564   0.9419 0.1659603 1.386055 
1 1 1  -28   26   16 o   4.2793   1.0142   19.859   10.645   11.910   15.576   26.827   14.583   3.7274   1.4515   4.8312   1.4170 -1.103795 2.028488 
1 1 1  -28   26   17 o   7.1737   0.8732   58.356   11.723   84.416   16.875   34.050   16.298   8.9514   0.9426   5.3960   1.4702 3.555460 1.746405 
1 1 1  -28   26   18 o   15.501   0.5375  249.704   16.589  275.315   23.419  223.913   23.502   16.331   0.7170   14.671   0.8009 1.659912 1.074983 
1 1 1  -28   26   19 o   6.7393   0.8712   50.942   11.409   44.142   16.301   57.472   15.973   6.1825   1.3556   7.2961   1.0946 -1.113631 1.742395 
1 1 1  -28   26   20 o   5.4892   0.9378   35.920   10.373   44.128   14.065   26.129   15.361   6.2713   1.1642   4.7071   1.4704 1.564220 1.875517 
1 1 1  -28   26   21 o   9.1808   0.6648   91.048   12.014  103.237   16.502   77.300   17.526   9.9050   0.8330   8.4567   1.0362 1.448307 1.329543 
1 1 1  -28   26   22 o   3.6137   0.9580   12.697   9.6061   17.348   13.027   7.1543   14.221   3.9452   1.3606   3.2821   1.3490 0.6631427 1.915998 
1 1 1  -28   26   23 o   4.3295   1.0488   22.077   10.941   22.433   15.534   21.726   15.413   4.3568   1.4864   4.3022   1.4802 0.5456066E-01 2.097669 
1 1 1  -28   26   24 o   11.498   0.5965  140.921   13.692  147.153   19.137  134.384   19.599   11.785   0.8119   11.212   0.8740 0.5728550 1.192974 
1 1 1  -28   27    1 o   10.744   1.0654  125.243   21.930  113.175   26.913  149.092   37.833   10.142   1.3267   11.346   1.6673 -1.203218 2.130765 
1 1 1  -28   27    2 o   10.768   1.0489  123.773   21.683  107.880   26.561  155.524   37.542   9.8938   1.3423   11.643   1.6122 -1.749235 2.097842 
1 1 1  -28   27    3 o   11.845   0.9873  151.643   22.259  142.568   27.281  169.717   38.501   11.492   1.1869   12.199   1.5781 -0.7065134 1.974622 
1 1 1  -28   27    4 o   9.6670   1.1839  113.858   19.222  120.111   22.618   97.600   36.469   10.626   1.0643   8.7081   2.1150 1.917870 2.367703 
1 1 1  -28   27    5 o   15.534   0.8067  252.880   22.630  244.799   26.665  273.686   42.788   15.323   0.8701   15.745   1.3587 -0.4224615 1.613459 
1 1 1  -28   27    6 o   14.508   0.8852  241.112   21.934  256.134   25.778  201.697   41.756   15.708   0.8205   13.308   1.5689 2.400941 1.770478 
1 1 1  -28   27    7 o   11.040   1.0562  143.614   19.005  150.346   22.156  124.867   36.975   11.974   0.9251   10.106   1.8991 1.868544 2.112431 
1 1 1  -28   27    8 o   11.886   0.9374  164.342   19.030  176.048   22.451  134.470   35.865   12.995   0.8638   10.778   1.6639 2.217548 1.874781 
1 1 1  -28   27    9 o   12.635   0.8622  168.294   19.428  162.342   22.709  184.550   37.527   12.448   0.9121   12.822   1.4634 -0.3732328 1.724411 
1 1 1  -28   27   10 o   9.0664   1.1735  103.727   17.421  111.821   20.223   80.439   34.302   10.292   0.9825   7.8409   2.1315 2.450975 2.346986 
1 1 1  -28   27   11 o   5.7280   1.3011   32.843   15.550   22.513   18.088   62.102   30.442   4.5293   1.6005   6.9268   2.0518 -2.397483 2.602166 
1 1 1  -28   27   12 o   10.944   0.9334  130.844   17.732  129.658   20.578  134.262   34.946   11.108   0.9262   10.780   1.6209 0.3285179 1.866851 
1 1 1  -28   27   13 o   4.1586   1.2114   10.050   14.190   5.4059   16.272   24.797   28.995   3.3894   1.4221   4.9279   1.9615 -1.538452 2.422761 
1 1 1  -28   27   14 f   4.9058   1.0168   29.584   14.542   49.286   16.719 -31.6362   29.471   6.5881   1.3150   3.2235   1.5513 3.364583 2.033621 
1 1 1  -28   27   15 o   10.891   0.6939  127.667   14.856  140.380   20.027  112.112   22.153   11.573   0.8653   10.208   1.0851 1.364102 1.387811 
1 1 1  -28   27   16 o   6.9700   0.9779   55.827   12.927   54.513   16.675   57.807   20.465   6.9524   1.2449   6.9876   1.5085 -0.3522205E-01 1.955897 
1 1 1  -28   27   17 o   3.4380   1.0131   7.0707   11.458   8.7712   14.726   4.4614   18.242   3.4341   1.3871   3.4418   1.4771 -0.7699490E-02 2.026293 
1 1 1  -28   27   18 o   7.6031   0.9349   72.926   12.799   96.374   16.745   39.977   19.849   9.5459   0.8771   5.6603   1.6513 3.885615 1.869720 
1 1 1  -28   27   19 o   17.919   0.5182  334.712   18.552  344.555   25.931  324.392   26.552   18.209   0.7120   17.629   0.7531 0.5801754 1.036395 
1 1 1  -28   27   20 o   4.0679   0.8399   12.394   9.5135  -8.9933   12.816   38.642   14.198   2.3690   1.1044   5.7667   1.2658 -3.397636 1.679862 
1 1 1  -28   27   21 o   4.7133   0.8412   25.529   10.142   45.640   13.590   0.2510   15.237   6.4517   1.0532   2.9749   1.3119 3.476880 1.682407 
1 1 1  -28   27   22 o   3.6304   0.9852   13.205   10.071   11.198   14.218   15.225   14.266   3.4919   1.3787   3.7689   1.4078 -0.2770286 1.970430 
1 1 1  -28   28    1 o   3.9878   1.2043   8.8279   15.994   10.836   18.921   3.8014   29.934   3.8347   1.5637   4.1409   1.8319 -0.3062565 2.408520 
1 1 1  -28   28    2 o   7.6156   1.2049   62.664   15.329   56.340   17.252   86.387   33.413   7.0837   1.2641   8.1476   2.0517 -1.063927 2.409877 
1 1 1  -28   28    3 o   7.1485   1.2397   56.312   14.973   51.380   16.766   75.739   33.273   6.7448   1.2899   7.5522   2.1174 -0.8074403 2.479396 
1 1 1  -28   28    4 o   5.2266   1.3481   30.853   16.783   29.450   19.426   34.986   33.333   5.0028   1.6620   5.4504   2.1231 -0.4476094 2.696232 
1 1 1  -28   28    5 o   10.684   1.0791  136.048   18.939  142.265   22.164  119.228   36.458   11.605   0.9549   9.7635   1.9354 1.841632 2.158190 
1 1 1  -28   28    6 o   7.2043   1.2473   65.903   16.911   69.652   19.683   55.332   33.049   7.9779   1.2336   6.4307   2.1681 1.547138 2.494509 
1 1 1  -28   28    7 o   7.2916   1.1958   74.223   16.993   87.518   19.854   37.812   32.857   9.0203   1.1005   5.5629   2.1233 3.457428 2.391555 
1 1 1  -28   28    8 o   12.012   0.9009  158.037   19.020  157.071   22.235  160.670   36.720   12.217   0.9100   11.806   1.5551 0.4113474 1.801787 
1 1 1  -28   28    9 o   11.604   1.0588  169.726   19.229  188.222   22.575  120.831   36.705   13.418   0.8412   9.7891   1.9433 3.629099 2.117604 
1 1 1  -28   28   10 o   6.7911   1.2710   55.917   15.794   54.299   18.061   61.175   32.562   6.8762   1.3615   6.7059   2.1467 0.1703143 2.541995 
1 1 1  -28   28   11 o   7.6098   1.1860   72.525   15.914   75.472   18.438   63.916   31.511   8.3514   1.1039   6.8682   2.0996 1.483232 2.372068 
1 1 1  -28   28   12 f   8.2772   1.1559   83.715   16.448   85.654   19.197   78.364   31.896   8.9007   1.0784   7.6538   2.0448 1.246838 2.311753 
1 1 1  -28   28   13 o   2.9111   0.9862 -19.0345   13.077 -23.3246   14.969  -5.2110   26.871   2.1827   1.0633   3.6395   1.6612 -1.456779 1.972379 
1 1 1  -28   28   14 o   5.5135   1.2883   33.050   14.485   26.505   16.498   55.070   30.260   4.7147   1.5300   6.3123   2.0732 -1.597602 2.576606 
1 1 1  -28   28   15 o   6.6524   1.2009   57.381   15.050   59.980   17.190   48.848   31.145   7.3719   1.1659   5.9328   2.0998 1.439046 2.401743 
1 1 1  -28   28   16 o   8.5893   1.1029   85.777   15.644   83.315   17.888   93.783   32.257   8.7780   1.0189   8.4006   1.9564 0.3773890 2.205812 
1 1 1  -28   28   17 o   9.2906   1.0671  101.326   16.231  100.121   18.648  105.092   32.962   9.6449   0.9667   8.9363   1.9026 0.7086306 2.134135 
1 1 1  -28   28   18 o   4.3872   1.1865   21.399   13.263   21.377   15.168   21.472   27.339   4.2614   1.4682   4.5130   1.8643 -0.2516556 2.373042 
1 1 1  -28   28   19 o   4.2360   1.1636   11.676   12.021   4.0916   13.461   41.536   26.709   3.0154   1.2808   5.4565   1.9431 -2.441025 2.327228 
1 1 1  -28   29    1 o   4.4288   1.2468   17.245   13.837   13.935   15.457   30.593   31.042   3.7856   1.4536   5.0721   2.0261 -1.286476 2.493598 
1 1 1  -28   29    2 o   4.1717   1.2182   9.5417   13.408   3.9890   14.910   33.004   30.649   3.1649   1.3462   5.1784   2.0306 -2.013540 2.436347 
1 1 1  -28   29    3 o   7.8517   1.2058   73.199   16.713   69.838   19.395   82.897   32.942   7.9248   1.2237   7.7785   2.0780 0.1463017 2.411560 
1 1 1  -28   29    4 f   8.9957   1.1571   98.672   18.001  100.152   21.275   94.942   33.776   9.5765   1.1108   8.4148   2.0303 1.161716 2.314252 
1 1 1  -28   29    5 o   5.6208   1.3401   38.087   16.244   34.056   18.830   49.814   32.115   5.2536   1.6258   5.9880   2.1308 -0.7344046 2.680267 
1 1 1  -28   29    6 o   7.1639   1.1327   78.908   17.439  101.138   20.380   18.128   33.700   9.6625   1.0546   4.6653   2.0051 4.997233 2.265487 
1 1 1  -28   29    7 o   7.9292   1.2098   73.239   16.937   67.920   19.637   88.686   33.469   7.7888   1.2606   8.0696   2.0652 -0.2808266 2.419511 
1 1 1  -28   29    8 o   4.8964   1.2985   26.437   15.514   23.136   17.945   36.208   30.871   4.4728   1.5927   5.3199   2.0513 -0.8471212 2.596972 
1 1 1  -28   29    9 o   9.8839   1.1543  128.052   17.890  138.880   20.712   96.240   35.502   11.432   0.9059   8.3360   2.1235 3.095830 2.308669 
1 1 1  -28   29   10 o   3.4969   1.0253   3.7755   13.778   18.950   15.869 -42.6844   27.767   4.1362   1.4949   2.8576   1.4038 1.278678 2.050656 
1 1 1  -28   29   11 o   5.4089   1.0649   35.688   11.946   36.176   16.904   35.202   16.883   5.4475   1.5027   5.3703   1.5092 0.7716131E-01 2.129782 
1 1 1  -28   29   12 o   3.2324   0.9849   3.5119   11.548   3.5449   16.004   3.4760   16.679   3.2093   1.3806   3.2554   1.4049 -0.4614520E-01 1.969703 
1 1 1  -28   29   13 o   2.6307   0.8674 -11.4914   11.465  -3.4022   15.256 -21.9849   17.376   2.8276   1.2751   2.4339   1.1762 0.3937540 1.734749 
1 1 1  -28   29   14 o   3.3045   1.0016   4.5239   11.747   1.8024   15.593   8.0956   17.863   3.0759   1.3426   3.5331   1.4866 -0.4571834 2.003156 
1 1 1  -28   29   15 o   5.2160   1.0625   35.264   12.322   43.859   15.938   22.495   19.427   6.0575   1.3501   4.3745   1.6411 1.682913 2.125031 
1 1 1  -28   29   16 o   5.9643   1.0659   45.909   13.181   57.479   17.738   31.640   19.698   6.9742   1.3200   4.9543   1.6738 2.019968 2.131703 
1 1 1  -28   30    1 o   3.8136   1.1650   9.1583   13.184   8.4436   14.525   12.501   31.411   3.3447   1.3677   4.2825   1.8864 -0.9377801 2.330034 
1 1 1  -28   30    2 o   5.4948   1.2541   38.928   14.323   38.552   16.154   40.310   30.969   5.6189   1.4330   5.3707   2.0586 0.2481804 2.508281 
1 1 1  -28   30    3 o   5.0130   1.3196   30.298   16.076   27.082   18.609   39.758   31.917   4.6775   1.6254   5.3485   2.0791 -0.6710262 2.639106 
1 1 1  -28   30    4 o   6.2032   1.1087   56.900   16.491   75.030   19.483   11.087   30.970   8.1692   1.1925   4.2373   1.8695 3.931838 2.217401 
1 1 1  -28   30    5 o   3.7888   1.1282   10.111   14.959   18.178   17.538 -11.4274   28.656   4.0808   1.5528   3.4968   1.6372 0.5839758 2.256404 
1 1 1  -28   30    6 o   6.4218   1.2986   51.424   15.877   46.331   18.345   66.628   31.698   6.1195   1.5085   6.7242   2.1142 -0.6046400 2.597152 
1 1 1  -28   30    7 f   5.6049   1.2949   39.826   15.433   36.084   18.074   49.895   29.652   5.3378   1.5809   5.8720   2.0512 -0.5341964 2.589728 
1 1 1  -28   30    8 o   9.4018   1.1335  111.304   17.782  114.650   20.828  102.309   34.149   10.244   1.0166   8.5592   2.0263 1.685150 2.266973 
1 1 1  -28   30    9 o   7.2197   1.2210   61.726   15.685   54.233   18.143   83.895   31.209   6.7159   1.3963   7.7234   2.0034 -1.007533 2.441964 
1 1 1  -28   30   10 o   11.112   0.6601  133.067   14.654  141.637   21.199  125.223   20.280   11.462   0.9248   10.762   0.9422 0.6994457 1.320191 
1 1 1  -28   30   11 o   9.3141   0.7657   96.007   14.122  113.167   20.398   80.210   19.572   10.178   1.0020   8.4499   1.1581 1.728422 1.531429 
1 1 1  -27    0    1 o   4.4371   1.5228   29.463   15.789   27.985   24.554   30.505   20.616   4.3276   2.2248   4.5466   2.0799 -0.000000 0.000000 
1 1 1  -27    0    2 o   4.5173   1.5002   28.433   16.387   43.367   24.156   15.699   22.305   5.5502   2.2339   3.4844   2.0030 -0.000000 0.000000 
1 1 1  -27    0    3 o   18.029   0.7688  331.466   27.364  311.246   39.770  349.642   37.708   17.483   1.1488   18.575   1.0221 -0.000000 0.000000 
1 1 1  -27    0    4 o   20.693   0.7386  433.453   30.365  432.176   43.774  434.638   42.158   20.658   1.0660   20.728   1.0226 -0.000000 0.000000 
1 1 1  -27    0    5 o   5.5634   1.5157   41.966   16.324   53.500   24.515   32.777   21.880   6.4120   2.1436   4.7148   2.1435 -0.000000 0.000000 
1 1 1  -27    0    6 o   8.6386   1.1634   82.967   17.852   82.588   26.703   83.272   24.004   8.5510   1.7692   8.7261   1.5114 -0.000000 0.000000 
1 1 1  -27    0    7 o   23.315   0.7377  550.303   34.122  535.549   49.959  563.204   46.717   23.008   1.0913   23.621   0.9929 -0.000000 0.000000 
1 1 1  -27    0    8 o   21.696   0.7223  475.117   31.157  493.100   45.275  458.941   42.942   22.086   1.0301   21.306   1.0129 -0.000000 0.000000 
1 1 1  -27    0    9 f   3.0067   1.2617   10.125   13.190   8.2135   19.846   11.637   17.653   2.9585   1.7978   3.0549   1.7706 -0.000000 0.000000 
1 1 1  -27    0   10 o   14.712   0.7995  219.217   22.748  231.737   36.306  211.125   29.189   15.032   1.2264   14.393   1.0260 -0.000000 0.000000 
1 1 1  -27    0   11 o   3.3499   1.3936   9.8922   15.236   23.500   26.275   2.9986   18.701   4.0654   2.2359   2.6343   1.6639 -0.000000 0.000000 
1 1 1  -27    0   12 o   4.8251   1.5222   34.580   15.862   28.445   26.494   38.008   19.803   4.3788   2.2951   5.2714   2.0001 -0.000000 0.000000 
1 1 1  -27    0   13 o   13.655   0.8203  192.919   21.487  184.518   33.800  198.617   27.836   13.355   1.2933   13.956   1.0094 -0.000000 0.000000 
1 1 1  -27    0   14 o   22.852   0.7194  525.716   32.558  546.813   49.013  509.055   43.556   23.253   1.0589   22.451   0.9742 -0.000000 0.000000 
1 1 1  -27    0   15 o   21.667   0.7116  469.805   30.464  516.028   46.599  435.304   40.258   22.586   1.0366   20.747   0.9751 -0.000000 0.000000 
1 1 1  -27    0   16 o   27.511   0.7257  759.247   39.669  824.409   59.125  705.900   53.497   28.579   1.0375   26.442   1.0150 -0.000000 0.000000 
1 1 1  -27    0   17 o   19.328   0.6911  377.184   26.470  390.657   39.327  366.024   35.792   19.638   1.0074   19.019   0.9463 -0.000000 0.000000 
1 1 1  -27    0   18 o   2.4544   1.0678  -4.6421   12.458 -32.8140   19.437   14.999   16.230   1.6720   1.2016   3.2369   1.7655 -0.000000 0.000000 
1 1 1  -27    0   19 o   2.0135   0.9722 -10.7636   11.386  -2.6235   18.844 -15.4443   14.289   2.3976   1.5721   1.6293   1.1440 -0.000000 0.000000 
1 1 1  -27    0   20 o   15.923   0.6988  256.442   21.975  272.974   32.844  243.044   29.568   16.384   1.0111   15.462   0.9648 -0.000000 0.000000 
1 1 1  -27    0   21 o   13.086   0.7464  176.234   19.068  170.336   28.606  180.949   25.579   12.860   1.1324   13.312   0.9727 -0.000000 0.000000 
1 1 1  -27    0   22 o   3.5385   1.3472   17.815   13.066   21.442   20.226   15.218   17.118   3.8012   2.0018   3.2758   1.8036 -0.000000 0.000000 
1 1 1  -27    0   23 o   17.095   0.6810  294.974   23.037  316.212   34.319  277.555   31.081   17.653   0.9789   16.537   0.9468 -0.000000 0.000000 
1 1 1  -27    0   24 o   16.008   0.9286  260.169   29.503   0.0000   0.0000  260.169   29.503   16.008   0.9286   16.008   0.9286 -0.000000 0.000000 
1 1 1  -27    0   25 o   20.625   0.9095  430.127   37.349   0.0000   0.0000  430.127   37.349   20.625   0.9095   20.625   0.9095 -0.000000 0.000000 
1 1 1  -27    0   26 o   26.831   0.9465  726.834   50.649   0.0000   0.0000  726.834   50.649   26.831   0.9465   26.831   0.9465 -0.000000 0.000000 
1 1 1  -27    0   27 o   8.5862   1.3391   79.710   21.329   0.0000   0.0000   79.710   21.329   8.5862   1.3391   8.5862   1.3391 -0.000000 0.000000 
1 1 1  -27    0   28 o   5.9733   1.7607   44.471   18.283   0.0000   0.0000   44.471   18.283   5.9733   1.7607   5.9733   1.7607 -0.000000 0.000000 
1 1 1  -27    0   29 o   11.765   1.0970  143.285   25.298  143.285   25.298   0.0000   0.0000   11.765   1.0970   11.765   1.0970 -0.000000 0.000000 
1 1 1  -27    0   30 o   5.2925   2.0708   39.377   20.965   39.377   20.965   0.0000   0.0000   5.2925   2.0708   5.2925   2.0708 -0.000000 0.000000 
1 1 1  -27    0   31 o   23.758   0.9924  572.586   46.970  572.586   46.970   0.0000   0.0000   23.758   0.9924   23.758   0.9924 -0.000000 0.000000 
1 1 1  -27    0   32 o   1.6277   1.1645 -26.5330   17.422 -26.5330   17.422   0.0000   0.0000   1.6277   1.1645   1.6277   1.1645 -0.000000 0.000000 
1 1 1  -27    0   33 o   33.664   1.0829  1152.82   72.741  1152.82   72.741   0.0000   0.0000   33.664   1.0829   33.664   1.0829 -0.000000 0.000000 
1 1 1  -27    0   34 o   2.2833   1.0464  -7.2186   12.140 -22.8595   16.713   10.249   17.662   1.6428   1.1693   2.9238   1.7356 -0.000000 0.000000 
1 1 1  -27    0   35 o   31.209   0.7343  993.588   45.674  976.405   65.735  1009.63   63.507   30.932   1.0654   31.487   1.0108 -0.000000 0.000000 
1 1 1  -27    0   36 o   23.564   0.6897  567.601   32.311  544.208   46.497  589.446   44.932   23.073   1.0120   24.055   0.9372 -0.000000 0.000000 
1 1 1  -27    0   37 o   12.896   0.7520  173.515   19.005  159.455   27.186  186.953   26.577   12.345   1.1224   13.447   1.0010 -0.000000 0.000000 
1 1 1  -27    0   38 o   10.140   0.8971  111.864   16.642  138.784   23.674   85.568   23.398   11.520   1.0474   8.7597   1.4567 -0.000000 0.000000 
1 1 1  -27    0   39 o   2.2187   1.0401  -4.5119   12.341 -11.7578   17.195   3.1843   17.722   1.9283   1.3307   2.5091   1.5990 -0.000000 0.000000 
1 1 1  -27    0   40 o   20.352   0.6850  427.841   27.735  437.157   39.393  418.683   39.056   20.578   0.9620   20.127   0.9755 -0.000000 0.000000 
1 1 1  -27    0   41 o   4.0169   1.0348   17.174   12.728   47.493   17.219 -19.3439   18.898   6.1876   1.6102   1.8461   1.3002 -0.000000 0.000000 
1 1 1  -27    0   42 o   2.1471   1.0015  -4.6002   11.757   6.3014   15.800 -18.1268   17.600   2.5199   1.5645   1.7743   1.2507 -0.000000 0.000000 
1 1 1  -27    0   43 o   2.7801   1.1967   9.2550   12.492   5.4778   16.863   13.849   18.597   2.5157   1.5852   3.0445   1.7932 -0.000000 0.000000 
1 1 1  -27    0   44 o   3.9812   1.4370   28.509   15.792   15.282   26.684   35.639   19.591   3.2848   2.0366   4.6776   2.0279 -0.000000 0.000000 
1 1 1  -27    1    1 o   26.429   0.5361  701.799   28.339  696.283   39.944  707.390   40.212   26.324   0.7587   26.534   0.7578 -0.2092743 1.072300 
1 1 1  -27    1    2 o   22.956   0.5286  530.003   24.212  486.799   34.109  573.880   34.374   22.008   0.7749   23.904   0.7190 -1.895836 1.057108 
1 1 1  -27    1    3 o   5.7644   0.9363   34.738   11.592   55.749   16.365   13.581   16.422   7.4287   1.1014   4.1000   1.5145 3.328730 1.872693 
1 1 1  -27    1    4 o   20.377   0.5224  417.141   21.290  421.315   30.111  412.969   30.105   20.479   0.7351   20.275   0.7424 0.2047653 1.044820 
1 1 1  -27    1    5 o   16.682   0.5342  279.632   17.824  279.874   25.238  279.391   25.175   16.689   0.7561   16.675   0.7549 0.1428413E-01 1.068437 
1 1 1  -27    1    6 o   19.456   0.5211  380.536   20.252  358.490   28.618  402.653   28.664   18.888   0.7576   20.023   0.7158 -1.134832 1.042224 
1 1 1  -27    1    7 o   13.585   0.5557  185.918   15.036  165.792   21.198  206.298   21.331   12.840   0.8255   14.330   0.7443 -1.490446 1.111473 
1 1 1  -27    1    8 o   15.621   0.5361  245.693   16.694  268.234   23.599  223.116   23.619   16.343   0.7220   14.899   0.7927 1.444231 1.072192 
1 1 1  -27    1    9 o   7.1399   0.8048   51.493   11.486   51.985   16.566   51.038   15.939   7.1716   1.1550   7.1082   1.1211 0.6340504E-01 1.609631 
1 1 1  -27    1   10 o   16.520   0.5336  274.563   17.600  288.586   24.673  260.036   25.113   16.953   0.7277   16.087   0.7805 0.8654022 1.067112 
1 1 1  -27    1   11 o   3.1504   0.9260  -1.0317   10.278 -11.7554   14.466   9.9007   14.606   2.5802   1.1927   3.7206   1.4167 -1.140423 1.851912 
1 1 1  -27    1   12 o   14.750   0.5420  218.571   15.987  214.843   22.593  222.311   22.626   14.623   0.7725   14.876   0.7605 -0.2530499 1.084014 
1 1 1  -27    1   13 o   15.511   0.5259  241.852   16.273  263.724   23.196  220.653   22.836   16.205   0.7157   14.817   0.7706 1.387258 1.051702 
1 1 1  -27    1   14 o   13.359   0.5531  180.435   14.688  159.517   20.960  200.615   20.587   12.590   0.8324   14.129   0.7285 -1.539489 1.106214 
1 1 1  -27    1   15 o   14.639   0.5377  215.831   15.705  233.011   22.235  198.726   22.186   15.224   0.7302   14.054   0.7893 1.170838 1.075302 
1 1 1  -27    1   16 o   40.557   0.5880  1656.62   47.670  1588.32   67.207  1725.77   67.627   39.710   0.8462   41.403   0.8167 -1.692749 1.176040 
1 1 1  -27    1   17 f   22.265   0.4859  498.140   21.639  499.842   30.582  496.434   30.623   22.303   0.6856   22.227   0.6889 0.7666206E-01 0.9718885 
1 1 1  -27    1   18 o   4.8760   0.7991   24.822   9.2438   45.245   12.583   0.8760   13.625   6.6954   0.9397   3.0566   1.2929 3.638734 1.598276 
1 1 1  -27    1   19 o   23.015   0.4784  532.330   22.019  538.730   31.216  525.991   31.064   23.154   0.6741   22.877   0.6789 0.2761974 0.9567443 
1 1 1  -27    1   20 o   20.420   0.4766  419.325   19.448  440.890   27.518  397.806   27.488   20.948   0.6568   19.893   0.6909 1.054800 0.9532965 
1 1 1  -27    1   21 o   19.961   0.4770  400.421   19.043  393.931   26.769  407.070   27.096   19.797   0.6761   20.125   0.6732 -0.3278847 0.9540837 
1 1 1  -27    1   22 o   31.365   0.5147  989.751   32.281  973.849   45.625  1005.69   45.679   31.111   0.7333   31.618   0.7223 -0.5073910 1.029302 
1 1 1  -27    1   23 o   18.367   0.5660  342.256   19.834  331.703   33.232  348.095   24.719   18.124   0.9168   18.610   0.6642 -0.4853630 1.132076 
1 1 1  -27    1   24 o   5.2405   1.0119   27.870   10.636   34.662   17.562   23.936   13.366   5.7071   1.5138   4.7738   1.3433 0.9333663 2.023844 
1 1 1  -27    1   25 o   6.8369   1.0092   49.674   13.359   44.125   18.718   55.435   19.073   6.4275   1.4858   7.2464   1.3662 -0.8188758 2.018417 
1 1 1  -27    1   26 o   19.063   0.6377  367.621   24.286  386.256   34.285  348.855   34.406   19.554   0.8767   18.572   0.9263 0.9817200 1.275404 
1 1 1  -27    1   27 o   6.6483   1.0483   47.106   13.559   44.590   18.480   50.040   19.956   6.4572   1.4646   6.8393   1.5002 -0.3820338 2.096572 
1 1 1  -27    1   28 o   5.5284   1.1433   32.480   13.441   32.705   18.882   32.249   19.138   5.5440   1.6086   5.5129   1.6252 0.3114128E-01 2.286638 
1 1 1  -27    1   29 o   8.0242   0.9199   65.268   14.763   65.268   14.763   0.0000   0.0000   8.0242   0.9199  ?   ?       ?      ? 
1 1 1  -27    1   30 o   20.476   0.6960  426.409   28.499  434.857   40.288  417.948   40.320   20.683   0.9739   20.270   0.9946 0.4131451 1.392033 
1 1 1  -27    1   31 o   5.0509   1.1402   24.757   13.634   12.755   18.661   38.500   19.968   4.1441   1.5957   5.9577   1.6290 -1.813629 2.280302 
1 1 1  -27    1   32 f   8.6640   0.9124   77.878   15.775   76.589   22.969   79.029   21.703   8.5847   1.3378   8.7434   1.2411 -0.1587000 1.824843 
1 1 1  -27    1   33 o   19.152   0.6031  377.961   21.477  360.170   37.646  386.545   26.150   18.750   1.0039   19.555   0.6686 -0.8050785 1.206198 
1 1 1  -27    1   34 o   9.8716   0.5831   99.416   11.485  104.363   15.989   94.143   16.508   10.133   0.7890   9.6099   0.8589 0.5232496 1.166249 
1 1 1  -27    1   35 o   3.0190   0.8894   2.4923   8.9835  -0.7506   12.581   5.8657   12.832   2.8085   1.2161   3.2295   1.2982 -0.4210217 1.778797 
1 1 1  -27    1   36 o   11.958   0.5332  145.640   12.753  145.311   18.000  145.971   18.072   11.945   0.7534   11.972   0.7548 -0.2670479E-01 1.066479 
1 1 1  -27    1   37 o   19.940   0.4765  404.063   19.004  400.327   26.828  407.826   26.923   19.847   0.6759   20.033   0.6720 -0.1868820 0.9530818 
1 1 1  -27    1   38 o   14.908   0.4934  226.651   14.687  242.935   20.922  210.828   20.623   15.444   0.6773   14.372   0.7175 1.072647 0.9867091 
1 1 1  -27    1   39 o   8.0224   0.6647   67.234   10.594   58.392   14.931   76.200   15.035   7.4686   0.9996   8.5762   0.8766 -1.107620 1.329486 
1 1 1  -27    1   40 o   4.4168   0.8376   19.560   9.2341  -0.0072   12.971   39.669   13.149   2.8313   1.2303   6.0022   1.1370 -3.170919 1.675246 
1 1 1  -27    1   41 o   7.1148   0.7873   56.648   10.334   35.076   14.511   78.851   14.721   5.5364   1.3276   8.6932   0.8467 -3.156780 1.574638 
1 1 1  -27    1   42 o   4.5929   0.8729   23.553   9.2802   39.229   13.110   7.8105   13.138   5.9157   1.1495   3.2701   1.3139 2.645610 1.745772 
1 1 1  -27    1   43 o   4.9462   0.9323   28.817   9.4103   30.857   13.220   26.722   13.399   5.1362   1.2890   4.7561   1.3473 0.3800664 1.864549 
1 1 1  -27    1   44 o   5.6991   0.9440   39.619   10.533   34.274   16.313   43.441   13.794   5.2462   1.4868   6.1520   1.1637 -0.9058480 1.888067 
1 1 1  -27    2    1 o   10.690   0.6573  115.125   14.030  106.734   19.696  123.769   19.991   10.293   0.9568   11.088   0.9015 -0.7955847 1.314568 
1 1 1  -27    2    2 o   33.265   0.5606  1112.36   37.299  1113.61   52.644  1111.11   52.854   33.284   0.7908   33.246   0.7949 0.3837967E-01 1.121272 
1 1 1  -27    2    3 o   4.6274   1.0502   21.097   11.174   26.153   15.731   15.949   15.875   5.0225   1.4714   4.2323   1.4990 0.7901840 2.100468 
1 1 1  -27    2    4 o   33.541   0.5600  1130.92   37.562  1117.60   53.126  1144.24   53.114   33.342   0.7967   33.739   0.7871 -0.3970871 1.119952 
1 1 1  -27    2    5 o   13.322   0.5869  180.628   15.358  219.491   21.712  141.712   21.727   14.782   0.7344   11.863   0.9158 2.919166 1.173885 
1 1 1  -27    2    6 o   7.1590   0.8404   52.690   11.742   57.082   16.633   48.327   16.579   7.5169   1.1064   6.8010   1.2654 0.7158852 1.680844 
1 1 1  -27    2    7 o   3.6511   0.9920   9.0308   10.193   7.2966   14.079   10.941   14.775   3.4992   1.3750   3.8031   1.4303 -0.3039765 1.984010 
1 1 1  -27    2    8 f   31.729   0.5426  1011.54   34.432  1018.16   48.674  1004.91   48.713   31.833   0.7645   31.624   0.7702 0.2090054 1.085215 
1 1 1  -27    2    9 o   6.2721   0.9208   41.553   11.112   38.869   16.648   43.710   14.922   6.0691   1.4000   6.4751   1.1963 -0.4059286 1.841540 
1 1 1  -27    2   10 o   7.9994   0.7961   67.237   11.996   49.532   17.298   83.641   16.650   6.8828   1.3044   9.1161   0.9132 -2.233266 1.592288 
1 1 1  -27    2   11 o   19.123   0.5153  367.187   19.707  365.888   27.753  368.508   27.987   19.089   0.7269   19.157   0.7305 -0.6784630E-01 1.030544 
1 1 1  -27    2   12 o   10.048   0.6398  101.483   12.838   93.649   17.824  109.928   18.506   9.6443   0.9241   10.452   0.8853 -0.8076143 1.279699 
1 1 1  -27    2   13 o   19.591   0.5080  385.539   19.904  388.700   28.161  382.384   28.136   19.672   0.7158   19.511   0.7210 0.1611271 1.015975 
1 1 1  -27    2   14 o   29.126   0.5212  852.921   30.347  880.912   42.895  824.874   42.938   29.607   0.7244   28.645   0.7495 0.9621410 1.042367 
1 1 1  -27    2   15 o   10.624   0.6093  113.810   12.933  116.410   18.015  111.046   18.577   10.752   0.8378   10.497   0.8849 0.2548285 1.218558 
1 1 1  -27    2   16 o   15.098   0.5111  229.292   15.423  233.622   21.549  224.744   22.084   15.246   0.7067   14.950   0.7386 0.2959642 1.022229 
1 1 1  -27    2   17 o   5.9513   0.8783   37.230   10.118   33.711   14.091   40.974   14.536   5.6499   1.2771   6.2527   1.2061 -0.6027784 1.756571 
1 1 1  -27    2   18 o   4.9572   0.8530   24.657   9.5932   6.9453   13.503   42.705   13.631   3.4174   1.3454   6.4971   1.0490 -3.079667 1.706025 
1 1 1  -27    2   19 o   13.458   0.5062  182.201   13.621  177.946   19.351  186.378   19.175   13.301   0.7274   13.615   0.7042 -0.3139420 1.012419 
1 1 1  -27    2   20 o   21.371   0.4774  458.983   20.404  457.432   28.662  460.577   29.053   21.335   0.6717   21.407   0.6786 -0.7211876E-01 0.9548225 
1 1 1  -27    2   21 o   13.499   0.5052  183.263   13.637  178.432   19.210  188.172   19.363   13.319   0.7211   13.679   0.7078 -0.3601294 1.010426 
1 1 1  -27    2   22 o   10.445   0.5531  109.749   11.532  100.870   16.052  119.220   16.579   10.007   0.8021   10.883   0.7617 -0.8760815 1.106124 
1 1 1  -27    2   23 o   15.039   0.5974  236.722   16.897  200.083   27.981  257.752   21.198   14.064   0.9948   16.014   0.6619 -1.949750 1.194850 
1 1 1  -27    2   24 o   5.5156   0.9607   29.315   10.692   48.887   17.473   17.602   13.517   6.8072   1.3312   4.2239   1.3856 2.583232 1.921394 
1 1 1  -27    2   25 o   14.439   0.6615  210.864   19.086  199.130   26.773  222.989   27.216   14.028   0.9543   14.851   0.9163 -0.8234491 1.322961 
1 1 1  -27    2   26 o   17.009   0.6401  292.461   21.774  292.016   30.616  292.917   30.973   16.997   0.9007   17.021   0.9099 -0.2434158E-01 1.280245 
1 1 1  -27    2   27 o   18.469   0.6437  345.402   23.758  330.540   33.673  360.133   33.525   18.068   0.9319   18.870   0.8883 -0.8021393 1.287446 
1 1 1  -27    2   28 o   8.5193   0.9057   73.506   15.431   73.506   15.431   0.0000   0.0000   8.5193   0.9057  ?   ?       ?      ? 
1 1 1  -27    2   29 o   16.828   0.6686  285.242   22.502  285.242   22.502   0.0000   0.0000   16.828   0.6686  ?   ?       ?      ? 
1 1 1  -27    2   30 f   1.9928   0.9953 -43.1284   16.301 -43.1284   16.301   0.0000   0.0000   1.9928   0.9953  ?   ?       ?      ? 
1 1 1  -27    2   31 o   8.9841   0.9322   84.600   15.956   63.164   21.950  108.618   23.234   7.6708   1.4844   10.297   1.1282 -2.626589 1.864463 
1 1 1  -27    2   32 o   4.5232   0.9778   13.637   12.988   42.463   17.745 -19.6266   19.062   6.2559   1.4471   2.7906   1.3155 3.465274 1.955648 
1 1 1  -27    2   33 o   7.6972   0.9193   68.833   12.462   45.825   20.870   81.581   15.535   6.4443   1.6208   8.9500   0.8679 -2.505661 1.838562 
1 1 1  -27    2   34 o   8.9145   0.8855   92.004   13.378   64.044   23.320  105.721   16.334   7.6334   1.5796   10.196   0.8010 -2.562354 1.771047 
1 1 1  -27    2   35 o   5.1299   0.8536   27.620   9.4749   44.809   13.688   11.806   13.129   6.5868   1.0390   3.6729   1.3547 2.913957 1.707282 
1 1 1  -27    2   36 o   9.6412   0.5921   95.125   11.412   97.964   16.072   92.238   16.207   9.7906   0.8208   9.4917   0.8537 0.2988310 1.184297 
1 1 1  -27    2   37 o   8.1534   0.6747   69.024   10.852   82.792   15.498   55.777   15.202   8.9792   0.8630   7.3275   1.0373 1.651660 1.349351 
1 1 1  -27    2   38 o   6.9708   0.7680   51.938   10.310   60.905   14.553   42.904   14.607   7.6650   0.9493   6.2766   1.2075 1.388372 1.535967 
1 1 1  -27    2   39 o   7.4370   0.6944   57.881   10.312   53.944   14.528   61.877   14.638   7.1716   1.0129   7.7024   0.9502 -0.5307570 1.388855 
1 1 1  -27    2   40 o   8.9097   0.6161   82.829   10.974   85.164   15.485   80.473   15.555   9.0422   0.8562   8.7772   0.8861 0.2649822 1.232201 
1 1 1  -27    2   41 o   11.368   0.5454  134.001   12.391  138.184   17.416  129.712   17.633   11.557   0.7535   11.179   0.7887 0.3777418 1.090751 
1 1 1  -27    2   42 o   4.8258   0.9718   26.954   9.8644   32.060   14.611   22.677   13.372   5.2235   1.3785   4.4281   1.3700 0.7953820 1.943530 
1 1 1  -27    2   43 o   8.0223   0.7578   69.412   11.868   74.056   19.169   66.525   15.113   8.1710   1.1730   7.8736   0.9598 0.2974353 1.515600 
1 1 1  -27    2   44 o   5.9108   1.1638   36.175   12.041   66.476   27.257   28.828   13.422   6.9286   1.9069   4.8930   1.3346 2.035661 2.327542 
1 1 1  -27    3    1 f   8.1773   0.7778   67.485   12.701   62.604   17.744   72.613   18.188   7.8723   1.1270   8.4823   1.0721 -0.6100602 1.555511 
1 1 1  -27    3    2 o   4.1325   1.0182   13.523   11.082   2.4670   15.597   24.796   15.749   3.3519   1.3983   4.9130   1.4805 -1.561144 2.036427 
1 1 1  -27    3    3 o   22.332   0.5233  501.120   23.359  482.716   33.020  519.557   33.050   21.920   0.7532   22.744   0.7266 -0.8247375 1.046513 
1 1 1  -27    3    4 o   7.3889   0.8592   57.241   12.046   41.028   17.005   73.574   17.067   6.2354   1.3981   8.5424   0.9990 -2.307040 1.718307 
1 1 1  -27    3    5 o   9.6370   0.6760   93.716   12.995   85.757   18.352  101.721   18.404   9.2229   0.9949   10.051   0.9156 -0.8280458 1.352070 
1 1 1  -27    3    6 o   23.873   0.5174  572.459   24.701  584.523   34.951  560.422   34.914   24.125   0.7244   23.620   0.7391 0.5046597 1.034863 
1 1 1  -27    3    7 o   25.519   0.5178  653.982   26.424  644.861   37.180  663.291   37.563   25.339   0.7337   25.699   0.7308 -0.3599644 1.035542 
1 1 1  -27    3    8 o   6.7218   0.8577   47.600   11.018   32.314   15.548   63.019   15.616   5.5357   1.4027   7.9079   0.9874 -2.372211 1.715345 
1 1 1  -27    3    9 f   39.474   0.5911  1566.96   46.645  1516.52   65.904  1617.60   66.029   38.834   0.8485   40.114   0.8230 -1.279938 1.182109 
1 1 1  -27    3   10 f   18.378   0.5154  339.051   18.939  342.189   27.128  336.068   26.452   18.460   0.7348   18.295   0.7229 0.1646347 1.030785 
1 1 1  -27    3   11 o   2.8265   0.8908  -5.7437   10.213  -7.6294   14.333  -3.7988   14.557   2.7281   1.2325   2.9249   1.2864 -0.1967633 1.781567 
1 1 1  -27    3   12 o   3.9585   1.0142   13.266   10.338   12.630   14.984   13.844   14.281   3.9371   1.4480   3.9799   1.4204 -0.4275966E-01 2.028380 
1 1 1  -27    3   13 o   4.2473   0.9931   15.963   10.550   26.855   14.893   4.9941   14.946   5.0638   1.4155   3.4308   1.3933 1.633048 1.986226 
1 1 1  -27    3   14 o   30.448   0.5265  932.185   32.055  914.468   45.358  949.862   45.307   30.157   0.7520   30.739   0.7370 -0.5813999 1.052921 
1 1 1  -27    3   15 o   6.8423   0.8507   48.423   11.320   41.831   15.921   55.162   16.098   6.3015   1.3061   7.3830   1.0902 -1.081491 1.701344 
1 1 1  -27    3   16 o   35.602   0.5515  1275.19   39.260  1233.48   55.212  1317.86   55.838   35.011   0.7885   36.193   0.7714 -1.182503 1.103080 
1 1 1  -27    3   17 o   16.863   0.4957  285.757   16.696  284.617   22.998  287.027   24.277   16.830   0.6832   16.897   0.7184 -0.6679916E-01 0.9914292 
1 1 1  -27    3   18 o   8.8339   0.6091   78.288   10.734   71.614   14.647   86.032   15.777   8.4285   0.8689   9.2393   0.8538 -0.8108177 1.218166 
1 1 1  -27    3   19 o   27.987   0.4989  787.519   27.924  783.582   39.388  791.498   39.594   27.917   0.7055   28.057   0.7056 -0.1406288 0.9977565 
1 1 1  -27    3   20 o   12.583   0.5189  159.312   13.045  149.839   18.335  169.023   18.564   12.203   0.7513   12.964   0.7160 -0.7613468 1.037795 
1 1 1  -27    3   21 o   10.271   0.5654  106.272   11.595  106.468   15.949  106.053   16.886   10.284   0.7754   10.259   0.8230 0.2438545E-01 1.130750 
1 1 1  -27    3   22 o   26.650   0.5963  725.376   30.163  685.361   50.722  747.268   37.517   26.038   0.9740   27.262   0.6881 -1.224453 1.192554 
1 1 1  -27    3   23 o   9.3841   0.6797   84.938   12.453  110.341   20.461   69.992   15.695   10.446   0.9794   8.3227   0.9429 2.122827 1.359496 
1 1 1  -27    3   24 o   7.4714   0.9000   65.759   11.820   36.357   19.264   83.513   14.970   5.8426   1.6011   9.1003   0.8225 -3.257726 1.799987 
1 1 1  -27    3   25 o   31.573   0.6166  1003.30   37.100  1018.57   63.037  995.211   45.889   31.709   0.9940   31.437   0.7299 0.2721577 1.233192 
1 1 1  -27    3   26 o   5.5689   1.0918   32.527   12.993   44.051   18.582   21.500   18.176   6.4207   1.4777   4.7171   1.6078 1.703537 2.183695 
1 1 1  -27    3   27 o   6.9590   1.0523   52.231   14.213   59.784   19.712   44.054   20.511   7.5229   1.3602   6.3950   1.6059 1.127903 2.104565 
1 1 1  -27    3   28 f   15.804   0.6843  251.596   21.629  251.596   21.629   0.0000   0.0000   15.804   0.6843  ?   ?       ?      ? 
1 1 1  -27    3   29 o   3.3704   1.3016   7.8506   12.446   7.8506   12.446   0.0000   0.0000   3.3704   1.3016  ?   ?       ?      ? 
1 1 1  -27    3   30 o   3.5548   1.3462   9.6602   13.141   9.6602   13.141   0.0000   0.0000   3.5548   1.3462  ?   ?       ?      ? 
1 1 1  -27    3   31 o   11.351   0.8091  132.607   18.279  118.749   25.982  146.188   25.722   10.746   1.2090   11.957   1.0756 -1.211495 1.618189 
1 1 1  -27    3   32 o   7.9796   0.9187   71.278   12.803   56.693   22.573   78.195   15.545   7.1940   1.6092   8.7653   0.8868 -1.571262 1.837316 
1 1 1  -27    3   33 o   15.703   0.6105  249.742   17.986  255.187   31.568  247.124   21.886   15.780   1.0002   15.626   0.7003 0.1546926 1.221043 
1 1 1  -27    3   34 o   3.2952   0.9852   0.6236   10.620   8.6514   18.560  -3.2847   12.950   3.8643   1.5585   2.7261   1.2055 1.138243 1.970324 
1 1 1  -27    3   35 o   4.9778   0.9309   27.173   9.4898   31.274   13.108   22.656   13.757   5.3654   1.2455   4.5901   1.3838 0.7753119 1.861730 
1 1 1  -27    3   36 o   15.163   0.4925  233.611   14.932  235.981   21.020  231.197   21.215   15.243   0.6895   15.083   0.7033 0.1600075 0.9849204 
1 1 1  -27    3   37 o   6.1173   0.8334   40.178   9.9424   32.542   13.963   48.033   14.161   5.4375   1.3013   6.7971   1.0417 -1.359596 1.666875 
1 1 1  -27    3   38 o   4.2903   0.8495   17.563   9.9950  -9.2956   15.270   37.694   13.220   2.6927   1.2377   5.8878   1.1639 -3.195173 1.698997 
1 1 1  -27    3   39 o   5.9616   0.9243   39.107   10.692   47.321   16.178   32.737   14.247   6.5291   1.2847   5.3941   1.3292 1.135006 1.848571 
1 1 1  -27    3   40 o   9.9863   0.7057  105.493   13.246  104.982   22.914  105.750   16.233   9.8737   1.1603   10.099   0.8037 -0.2252674 1.411493 
1 1 1  -27    3   41 o   9.0081   0.7305   82.335   12.735  103.723   21.599   70.937   15.768   9.8247   1.0992   8.1915   0.9624 1.633196 1.461003 
1 1 1  -27    3   42 o   8.0316   0.7875   67.760   12.158   79.768   20.806   61.535   14.982   8.4819   1.2265   7.5814   0.9881 0.9005146 1.574988 
1 1 1  -27    3   43 f   12.367   0.7484  157.498   16.198  187.043   32.786  147.958   18.630   12.861   1.2746   11.873   0.7845 0.9880075 1.496706 
1 1 1  -27    3   44 o   11.990   0.7747  156.131   16.010  166.409   32.163  152.746   18.460   11.943   1.3465   12.038   0.7667 -0.9507465E-01 1.549498 
1 1 1  -27    4    1 o   29.194   0.5449  856.268   31.813  864.483   44.961  848.031   45.021   29.335   0.7663   29.053   0.7748 0.2819424 1.089766 
1 1 1  -27    4    2 o   11.923   0.6128  143.015   14.610  143.480   20.493  142.534   20.836   11.944   0.8579   11.903   0.8752 0.4080868E-01 1.225572 
1 1 1  -27    4    3 f   10.697   0.6450  115.188   13.790  110.114   19.415  120.354   19.590   10.458   0.9283   10.936   0.8957 -0.4780464 1.289929 
1 1 1  -27    4    4 o   22.176   0.5209  494.017   23.094  477.996   32.659  510.041   32.662   21.814   0.7486   22.537   0.7246 -0.7225189 1.041851 
1 1 1  -27    4    5 o   17.600   0.5294  311.305   18.616  328.544   26.385  294.218   26.269   18.087   0.7294   17.113   0.7675 0.9748001 1.058826 
1 1 1  -27    4    6 o   18.837   0.5112  356.266   19.258  361.401   27.354  351.219   27.118   18.972   0.7209   18.702   0.7250 0.2696152 1.022431 
1 1 1  -27    4    7 o   9.7612   0.6646   96.537   12.872  109.311   18.088   83.430   18.322   10.425   0.8676   9.0980   1.0070 1.326532 1.329136 
1 1 1  -27    4    8 o   32.159   0.5454  1039.28   35.067  1003.42   49.573  1075.20   49.612   31.601   0.7843   32.717   0.7582 -1.115873 1.090898 
1 1 1  -27    4    9 o   19.537   0.5177  383.162   20.226  393.510   28.892  373.217   28.323   19.796   0.7297   19.279   0.7346 0.5177155 1.035423 
1 1 1  -27    4   10 o   10.013   0.6354  100.854   12.719  104.863   18.170   97.001   17.811   10.209   0.8899   9.8173   0.9071 0.3913345 1.270775 
1 1 1  -27    4   11 o   16.945   0.5177  288.524   17.536  281.967   25.002  294.873   24.602   16.754   0.7462   17.136   0.7179 -0.3820038 1.035421 
1 1 1  -27    4   12 o   13.472   0.5629  183.062   15.110  200.088   21.277  165.738   21.463   14.110   0.7540   12.834   0.8361 1.275508 1.125883 
1 1 1  -27    4   13 o   6.4104   0.8876   42.540   11.129   51.280   16.025   34.397   15.467   7.1183   1.1256   5.7024   1.3727 1.415967 1.775226 
1 1 1  -27    4   14 o   10.637   0.6253  113.974   13.275  104.126   18.517  124.388   19.042   10.162   0.9111   11.112   0.8568 -0.9501009 1.250664 
1 1 1  -27    4   15 o   32.583   0.5363  1067.65   34.940  1036.28   49.103  1099.83   49.729   32.096   0.7649   33.069   0.7519 -0.9728394 1.072589 
1 1 1  -27    4   16 o   22.094   0.4938  490.870   21.804  499.611   30.453  481.676   31.232   22.299   0.6828   21.890   0.7134 0.4086609 0.9875081 
1 1 1  -27    4   17 f   33.640   0.5362  1138.24   36.073  1117.00   50.590  1160.20   51.449   33.321   0.7591   33.959   0.7575 -0.6387787 1.072437 
1 1 1  -27    4   18 o   15.574   0.5000  243.551   15.562  231.813   21.592  256.237   22.448   15.184   0.7110   15.965   0.7030 -0.7808132 0.9999049 
1 1 1  -27    4   19 f   21.896   0.4772  481.836   20.896  474.790   29.500  488.931   29.602   21.735   0.6786   22.057   0.6710 -0.3225346 0.9543729 
1 1 1  -27    4   20 o   10.929   0.5495  120.202   12.008  117.018   16.830  123.503   17.137   10.781   0.7805   11.076   0.7736 -0.2953949 1.098937 
1 1 1  -27    4   21 o   20.617   0.5648  429.197   22.309  424.416   37.235  431.874   27.865   20.506   0.9079   20.728   0.6721 -0.2228470 1.129630 
1 1 1  -27    4   22 o   7.4165   0.7799   54.573   11.244   60.830   18.584   50.960   14.122   7.7349   1.2013   7.0981   0.9948 0.6368670 1.559722 
1 1 1  -27    4   23 o   21.314   0.5576  453.953   22.885  471.262   38.212  444.273   28.576   21.608   0.8842   21.020   0.6797 0.5881004 1.115286 
1 1 1  -27    4   24 o   25.665   0.5756  662.141   28.298  671.706   47.547  656.896   35.213   25.778   0.9223   25.553   0.6890 0.2249908 1.151223 
1 1 1  -27    4   25 o   6.3154   0.8994   39.613   11.062   56.110   17.587   28.816   14.228   7.4218   1.1848   5.2090   1.3534 2.212805 1.798768 
1 1 1  -27    4   26 o   12.449   0.7032  157.365   17.457  171.462   24.707  143.313   24.668   13.014   0.9492   11.884   1.0379 1.130300 1.406495 
1 1 1  -27    4   27 o   30.918   0.7143  963.306   44.170  963.306   44.170   0.0000   0.0000   30.918   0.7143  ?   ?       ?      ? 
1 1 1  -27    4   28 o   7.2068   0.9797   52.723   14.120   52.723   14.120   0.0000   0.0000   7.2068   0.9797  ?   ?       ?      ? 
1 1 1  -27    4   29 o   16.539   0.6698  275.589   22.157  275.589   22.157   0.0000   0.0000   16.539   0.6698  ?   ?       ?      ? 
1 1 1  -27    4   30 o   12.190   0.7408  150.076   18.060  150.076   18.060   0.0000   0.0000   12.190   0.7408  ?   ?       ?      ? 
1 1 1  -27    4   31 o   10.126   1.2091  105.536   24.487  105.536   24.487   0.0000   0.0000   10.126   1.2091  ?   ?       ?      ? 
1 1 1  -27    4   32 o   19.782   0.5865  394.112   21.725  407.398   38.389  387.853   26.350   19.972   0.9611   19.592   0.6725 0.3799992 1.172988 
1 1 1  -27    4   33 o   12.555   0.6601  161.257   15.507  160.598   27.173  161.575   18.883   12.488   1.0879   12.623   0.7480 -0.1345758 1.320269 
1 1 1  -27    4   34 o   10.625   0.7081  120.058   14.058  103.395   23.645  129.168   17.484   9.9771   1.1850   11.272   0.7755 -1.295080 1.416187 
1 1 1  -27    4   35 o   9.8081   0.7637  106.951   13.559   79.543   22.922  121.701   16.816   8.6851   1.3196   10.931   0.7692 -2.245960 1.527434 
1 1 1  -27    4   36 o   12.440   0.5529  158.116   13.639  156.314   20.596  159.523   18.202   12.360   0.8332   12.520   0.7269 -0.1602821 1.105736 
1 1 1  -27    4   37 o   14.484   0.6016  208.195   16.473  237.789   29.165  194.331   19.962   15.161   0.9618   13.807   0.7229 1.354807 1.203217 
1 1 1  -27    4   38 o   14.279   0.6301  213.258   16.826  203.065   29.110  218.371   20.619   13.933   1.0446   14.625   0.7049 -0.6918774 1.260233 
1 1 1  -27    4   39 o   8.9363   0.7411   79.624   12.737  102.220   22.011   68.247   15.618   9.8012   1.1229   8.0714   0.9675 1.729765 1.482181 
1 1 1  -27    4   40 o   7.4449   0.9046   63.461   12.170   54.889   20.707   67.984   15.043   6.8443   1.5489   8.0455   0.9349 -1.201169 1.809133 
1 1 1  -27    4   41 o   7.5290   0.9247   71.782   12.207   39.927   20.035   90.589   15.394   5.7382   1.6547   9.3199   0.8259 -3.581721 1.849315 
1 1 1  -27    4   42 o   10.553   0.5829  116.935   12.294  117.263   17.729  116.632   17.062   10.558   0.8396   10.548   0.8088 0.9628296E-02 1.165801 
1 1 1  -27    4   43 o   6.9562   0.8531   52.387   11.392   68.537   18.486   42.497   14.465   7.8424   1.1786   6.0699   1.2336 1.772518 1.706121 
1 1 1  -27    5    1 o   25.569   0.5331  656.615   27.261  644.262   38.385  669.188   38.723   25.326   0.7578   25.812   0.7501 -0.4864368 1.066270 
1 1 1  -27    5    2 o   11.008   0.6374  122.006   13.994  110.309   19.606  134.153   19.980   10.467   0.9365   11.549   0.8650 -1.081734 1.274882 
1 1 1  -27    5    3 o   18.642   0.5260  348.902   19.585  325.056   27.409  373.779   27.995   17.989   0.7618   19.294   0.7255 -1.305178 1.052007 
1 1 1  -27    5    4 o   18.615   0.5268  348.025   19.612  342.352   27.728  353.703   27.743   18.462   0.7509   18.767   0.7391 -0.3048649 1.053667 
1 1 1  -27    5    5 o   43.897   0.6287  1938.75   55.191  1955.84   78.070  1921.67   78.033   44.091   0.8853   43.702   0.8928 0.3890381 1.257319 
1 1 1  -27    5    6 o   8.8649   0.7194   80.367   12.482   98.934   17.618   61.657   17.687   9.9163   0.8884   7.8136   1.1318 2.102751 1.438789 
1 1 1  -27    5    7 o   4.4614   1.0140   19.671   10.347   16.240   14.845   22.913   14.429   4.1984   1.4522   4.7244   1.4156 -0.5259671 2.027986 
1 1 1  -27    5    8 o   11.400   0.6223  132.571   13.966  108.339   20.093  155.223   19.427   10.371   0.9687   12.429   0.7815 -2.058558 1.244635 
1 1 1  -27    5    9 o   27.954   0.5256  784.786   29.373  814.137   41.781  756.103   41.303   28.472   0.7337   27.436   0.7527 1.036615 1.051149 
1 1 1  -27    5   10 f   10.082   0.6323  102.283   12.747  104.876   18.171   99.771   17.887   10.208   0.8901   9.9555   0.8984 0.2521372 1.264638 
1 1 1  -27    5   11 o   23.290   0.5032  544.717   23.435  551.362   33.520  538.364   32.776   23.428   0.7154   23.152   0.7079 0.2767239 1.006394 
1 1 1  -27    5   12 o   13.574   0.5598  185.607   15.173  195.717   21.332  175.255   21.587   13.952   0.7645   13.197   0.8179 0.7546530 1.119559 
1 1 1  -27    5   13 f   10.371   0.6334  108.627   13.106  116.302   18.441  100.794   18.629   10.745   0.8581   9.9967   0.9318 0.7484970 1.266715 
1 1 1  -27    5   14 o   24.922   0.5032  624.249   25.081  621.295   35.227  627.285   35.718   24.863   0.7084   24.981   0.7149 -0.1184025 1.006448 
1 1 1  -27    5   15 f   8.8699   0.6511   79.314   11.547   77.279   16.121   81.458   16.549   8.7531   0.9209   8.9867   0.9207 -0.2336016 1.302197 
1 1 1  -27    5   16 o   8.4857   0.6704   73.179   11.297   80.116   15.634   65.597   16.344   8.9152   0.8768   8.0562   1.0144 0.8589468 1.340781 
1 1 1  -27    5   17 o   19.797   0.4884  393.864   19.329  392.522   26.871  395.304   27.824   19.763   0.6798   19.830   0.7016 -0.6676483E-01 0.9768974 
1 1 1  -27    5   18 o   24.603   0.4938  608.283   24.222  546.155   33.757  674.227   34.778   23.303   0.7243   25.902   0.6713 -2.598919 0.9875561 
1 1 1  -27    5   19 o   30.725   0.5147  949.485   31.628  936.632   44.531  962.570   44.929   30.515   0.7297   30.935   0.7262 -0.4204865 1.029435 
1 1 1  -27    5   20 o   22.782   0.4791  521.648   21.830  516.378   30.650  527.075   31.099   22.666   0.6761   22.899   0.6790 -0.2330589 0.9582429 
1 1 1  -27    5   21 o   10.468   0.6729  113.808   13.409   99.672   21.889  122.299   16.965   9.9146   1.1039   11.022   0.7696 -1.106906 1.345709 
1 1 1  -27    5   22 o   21.799   0.5771  484.089   23.939  461.586   40.146  496.506   29.821   21.375   0.9391   22.224   0.6709 -0.8492718 1.154128 
1 1 1  -27    5   23 f   7.1536   0.8632   55.552   11.382   43.845   18.323   62.909   14.525   6.4163   1.4606   7.8909   0.9204 -1.474634 1.726414 
1 1 1  -27    5   24 o   5.5375   0.9435   34.293   10.905   17.510   17.412   45.124   13.987   4.4053   1.5688   6.6697   1.0486 -2.264413 1.886997 
1 1 1  -27    5   25 o   25.371   0.5850  657.283   28.148  624.545   47.494  675.007   34.946   24.840   0.9560   25.903   0.6746 -1.062275 1.170027 
1 1 1  -27    5   26 o   13.466   0.7183  186.866   18.970  203.339   25.242  165.487   28.756   14.181   0.8900   12.750   1.1276 1.430318 1.436545 
1 1 1  -27    5   27 o   7.0630   0.9789   50.622   13.827   50.622   13.827   0.0000   0.0000   7.0630   0.9789  ?   ?       ?      ? 
1 1 1  -27    5   28 o   12.411   0.7310  155.355   18.146  155.355   18.146   0.0000   0.0000   12.411   0.7310  ?   ?       ?      ? 
1 1 1  -27    5   29 o   8.5694   1.3405   75.699   22.975   75.699   22.975   0.0000   0.0000   8.5694   1.3405  ?   ?       ?      ? 
1 1 1  -27    5   30 o   14.014   0.7017  198.181   19.666  198.181   19.666   0.0000   0.0000   14.014   0.7017  ?   ?       ?      ? 
1 1 1  -27    5   31 o   9.4361   0.8268   91.512   15.588   97.523   22.377   85.846   21.727   9.7415   1.1485   9.1308   1.1898 0.6107731 1.653669 
1 1 1  -27    5   32 o   10.908   0.6962  121.292   14.106  122.906   25.162  120.552   17.034   10.916   1.1526   10.901   0.7813 0.1471138E-01 1.392423 
1 1 1  -27    5   33 o   9.7950   0.7592  100.316   13.784   94.412   24.174  103.160   16.779   9.5223   1.2693   10.068   0.8333 -0.5454235 1.518414 
1 1 1  -27    5   34 o   6.5825   0.9660   44.747   11.634   54.417   20.826   40.361   14.026   7.0277   1.5255   6.1372   1.1856 0.8904419 1.932046 
1 1 1  -27    5   35 o   8.2720   0.8713   75.200   12.764   65.594   22.377   79.833   15.540   7.7171   1.5039   8.8270   0.8803 -1.109867 1.742559 
1 1 1  -27    5   36 o   8.9464   0.7534   79.682   12.815   94.497   22.554   72.620   15.573   9.4940   1.1878   8.3988   0.9271 1.095130 1.506793 
1 1 1  -27    5   37 o   3.8801   1.0128   12.388   10.215   19.828   16.688   7.9300   12.918   4.4073   1.5388   3.3529   1.3172 1.054374 2.025600 
1 1 1  -27    5   38 o   14.019   0.6197  200.876   16.432  210.046   28.501  196.310   20.112   14.185   1.0046   13.854   0.7259 0.3319769 1.239383 
1 1 1  -27    5   39 o   6.0745   0.8919   43.845   10.579   25.399   16.221   57.496   13.955   4.7391   1.5149   7.4098   0.9416 -2.670680 1.783709 
1 1 1  -27    5   40 o   15.228   0.5100  239.377   15.495  229.960   22.399  248.021   21.459   14.922   0.7505   15.534   0.6907 -0.6127501 1.019989 
1 1 1  -27    5   41 o   4.1797   0.8807   15.818   9.5410   36.013   14.053  -1.4508   12.995   5.6167   1.2796   2.7427   1.2105 2.873997 1.761408 
1 1 1  -27    5   42 o   5.7277   0.9690   39.562   10.799   34.253   17.623   42.755   13.666   5.2912   1.5594   6.1642   1.1508 -0.8730092 1.938070 
1 1 1  -27    5   43 o   6.4874   0.8903   44.856   11.107   71.563   18.342   29.393   13.957   8.0247   1.1429   4.9502   1.3654 3.074577 1.780574 
1 1 1  -27    6    1 o   16.203   0.5491  263.745   17.791  259.630   24.884  268.048   25.446   16.074   0.7740   16.332   0.7790 -0.2579899 1.098180 
1 1 1  -27    6    2 o   8.0474   0.8240   67.505   12.460   46.951   17.404   89.118   17.847   6.6881   1.3477   9.4066   0.9486 -2.718499 1.648081 
1 1 1  -27    6    3 o   4.1677   0.9607   14.264   10.561   28.783   14.558  -1.8656   15.345   5.2317   1.3738   3.1036   1.3434 2.128175 1.921474 
1 1 1  -27    6    4 o   20.339   0.5208  415.478   21.184  419.822   29.913  411.108   30.005   20.447   0.7315   20.232   0.7415 0.2145004 1.041591 
1 1 1  -27    6    5 o   9.0097   0.6759   81.871   12.154   87.991   17.187   75.748   17.190   9.3494   0.9191   8.6700   0.9914 0.6794310 1.351895 
1 1 1  -27    6    6 o   9.0666   0.6852   82.866   12.406   77.250   17.479   88.567   17.612   8.7548   0.9982   9.3784   0.9390 -0.6236286 1.370443 
1 1 1  -27    6    7 o   15.384   0.5348  237.720   16.445  226.840   23.094  248.913   23.423   15.026   0.7685   15.742   0.7440 -0.7163801 1.069589 
1 1 1  -27    6    8 o   23.503   0.5145  554.884   24.179  551.254   34.507  558.385   33.891   23.427   0.7365   23.580   0.7186 -0.1535320 1.028996 
1 1 1  -27    6    9 o   12.587   0.5741  159.692   14.414  147.609   20.509  171.486   20.262   12.112   0.8466   13.062   0.7756 -0.9493523 1.148203 
1 1 1  -27    6   10 o   10.351   0.6313  107.802   13.060  113.525   18.778  102.439   18.177   10.617   0.8843   10.084   0.9013 0.5331068 1.262635 
1 1 1  -27    6   11 f   20.200   0.5033  409.810   20.326  427.248   29.078  393.147   28.424   20.621   0.7050   19.779   0.7185 0.8418522 1.006667 
1 1 1  -27    6   12 o   3.9723   1.0082   13.112   10.447   18.925   14.659   7.1125   14.893   4.3914   1.4430   3.5531   1.4084 0.8382697 2.016429 
1 1 1  -27    6   13 o   7.1074   0.8339   52.121   11.489   43.942   16.044   60.729   16.459   6.4658   1.2859   7.7489   1.0620 -1.283103 1.667780 
1 1 1  -27    6   14 o   18.782   0.5092  355.478   19.030  311.972   26.758  400.008   27.071   17.611   0.7597   19.954   0.6783 -2.342436 1.018457 
1 1 1  -27    6   15 o   12.651   0.5524  161.249   13.921  163.467   18.940  158.643   20.531   12.749   0.7428   12.552   0.8178 0.1970816 1.104800 
1 1 1  -27    6   16 o   11.448   0.5753  132.100   13.122  133.485   17.863  130.476   19.341   11.517   0.7755   11.379   0.8499 0.1377668 1.150502 
1 1 1  -27    6   17 o   17.537   0.4936  308.561   17.290  288.445   23.913  330.600   25.029   16.938   0.7059   18.136   0.6901 -1.197657 0.9871590 
1 1 1  -27    6   18 o   29.664   0.5123  884.755   30.391  868.018   42.542  902.199   43.431   29.378   0.7241   29.950   0.7251 -0.5725918 1.024674 
1 1 1  -27    6   19 f   10.620   0.5751  113.120   12.172  100.592   16.669  127.430   17.815   9.9909   0.8342   11.249   0.7918 -1.258379 1.150163 
1 1 1  -27    6   20 o   21.293   0.5581  450.948   22.960  478.259   38.204  435.507   28.726   21.774   0.8773   20.813   0.6901 0.9616051 1.116186 
1 1 1  -27    6   21 o   11.238   0.6108  121.683   13.377  154.406   22.181  102.978   16.769   12.369   0.8966   10.108   0.8295 2.260974 1.221523 
1 1 1  -27    6   22 o   24.571   0.5759  604.473   27.165  622.774   45.585  594.396   33.827   24.832   0.9179   24.310   0.6957 0.5210972 1.151754 
1 1 1  -27    6   23 o   23.743   0.5795  575.842   26.239  543.190   43.660  594.302   32.828   23.177   0.9419   24.308   0.6752 -1.131422 1.158915 
1 1 1  -27    6   24 o   19.809   0.5517  389.281   21.164  420.299   35.137  371.622   26.512   20.401   0.8611   19.217   0.6898 1.184225 1.103365 
1 1 1  -27    6   25 o   12.069   0.6021  143.289   14.259  166.727   23.030  128.718   18.159   12.843   0.8966   11.296   0.8037 1.546505 1.204138 
1 1 1  -27    6   26 o   24.714   0.6121  619.866   27.886  623.634   33.551  611.447   50.151   24.889   0.6740   24.539   1.0218 0.3501282 1.224112 
1 1 1  -27    6   27 o   5.0625   1.4608   27.109   15.611   27.109   15.611   0.0000   0.0000   5.0625   1.4608  ?   ?       ?      ? 
1 1 1  -27    6   28 o   21.194   0.9863  456.319   41.808  456.319   41.808   0.0000   0.0000   21.194   0.9863  ?   ?       ?      ? 
1 1 1  -27    6   29 o   9.4102   1.1979   90.790   22.546   90.790   22.546   0.0000   0.0000   9.4102   1.1979  ?   ?       ?      ? 
1 1 1  -27    6   30 o   2.8421   1.3204 -14.8812   18.067 -14.8812   18.067   0.0000   0.0000   2.8421   1.3204  ?   ?       ?      ? 
1 1 1  -27    6   31 o   5.1563   1.1853   27.338   14.186   34.165   20.338   20.872   19.796   5.6201   1.6799   4.6926   1.6726 0.9274955 2.370575 
1 1 1  -27    6   32 o   5.5783   1.1661   33.660   13.968   38.730   20.270   29.074   19.276   5.9338   1.6488   5.2227   1.6495 0.7111387 2.332272 
1 1 1  -27    6   33 f   17.798   0.5967  325.966   19.963  312.698   34.338  332.741   24.535   17.463   0.9831   18.133   0.6765 -0.6693821 1.193422 
1 1 1  -27    6   34 o   15.276   0.6041  232.850   17.360  255.047   30.790  222.505   21.020   15.747   0.9777   14.806   0.7099 0.9413643 1.208196 
1 1 1  -27    6   35 o   17.235   0.6082  306.463   19.555  297.448   34.216  310.835   23.830   16.971   1.0081   17.500   0.6808 -0.5294991 1.216479 
1 1 1  -27    6   36 o   7.5912   0.8567   62.080   12.012   59.024   20.100   63.778   14.982   7.3214   1.4239   7.8610   0.9529 -0.5395808 1.713376 
1 1 1  -27    6   37 o   6.9121   0.8180   50.641   10.922   52.879   16.918   49.042   14.302   6.9672   1.2605   6.8570   1.0429 0.1101503 1.636005 
1 1 1  -27    6   38 o   7.5445   0.7755   59.625   11.132   80.199   16.865   43.742   14.818   8.7732   0.9612   6.3158   1.2173 2.457448 1.550998 
1 1 1  -27    6   39 o   13.667   0.5392  191.379   14.681  210.535   21.948  175.866   19.751   14.278   0.7686   13.056   0.7564 1.221907 1.078324 
1 1 1  -27    6   40 o   3.6985   0.9449   13.028   9.3156   6.3895   13.443   19.162   12.921   3.2334   1.3182   4.1636   1.3541 -0.9302123 1.889804 
1 1 1  -27    6   41 o   6.7041   0.7915   49.423   10.337   46.342   14.906   52.278   14.347   6.4220   1.2048   6.9863   1.0268 -0.5642781 1.583032 
1 1 1  -27    6   42 o   4.9824   0.9844   31.074   10.740   18.180   17.521   38.836   13.593   4.1318   1.5568   5.8331   1.2051 -1.701331 1.968720 
1 1 1  -27    6   43 o   12.697   0.5881  166.432   14.691  214.830   22.811  132.128   19.205   14.259   0.7999   11.134   0.8624 3.124884 1.176253 
1 1 1  -27    7    1 o   18.405   0.5339  340.486   19.650  348.491   27.840  332.539   27.738   18.621   0.7475   18.188   0.7625 0.4330406 1.067842 
1 1 1  -27    7    2 o   8.5807   0.7472   74.721   12.727   64.349   18.016   85.055   17.982   7.9774   1.1292   9.1841   0.9790 -1.206684 1.494485 
1 1 1  -27    7    3 o   6.6040   0.9132   46.863   11.695   66.034   16.416   27.101   16.666   8.0905   1.0145   5.1174   1.5187 2.973072 1.826353 
1 1 1  -27    7    4 f   18.556   0.5242  346.020   19.444  359.491   27.557  332.665   27.438   18.918   0.7283   18.195   0.7540 0.7224388 1.048326 
1 1 1  -27    7    5 o   22.272   0.5172  498.335   23.037  491.548   32.560  505.138   32.597   22.120   0.7360   22.425   0.7268 -0.3049831 1.034376 
1 1 1  -27    7    6 o   6.5995   0.8910   45.609   11.328   47.326   15.915   43.847   16.128   6.7346   1.2268   6.4644   1.2926 0.2702193 1.782059 
1 1 1  -27    7    7 o   19.978   0.5108  400.731   20.389  376.720   28.490  425.937   29.190   19.363   0.7357   20.593   0.7088 -1.229567 1.021553 
1 1 1  -27    7    8 o   12.146   0.5851  147.902   14.179  162.532   20.710  134.992   19.454   12.710   0.8147   11.581   0.8399 1.128993 1.170100 
1 1 1  -27    7    9 f   50.539   0.6786  2576.66   68.585  2604.75   96.875  2548.43   97.114   50.818   0.9531   50.260   0.9661 0.5582809 1.357155 
1 1 1  -27    7   10 o   10.547   0.6258  112.005   13.194  115.353   18.979  108.873   18.356   10.699   0.8869   10.395   0.8830 0.3044939 1.251512 
1 1 1  -27    7   11 o   11.161   0.6014  125.887   13.378  116.263   19.176  135.014   18.673   10.740   0.8928   11.582   0.8061 -0.8421764 1.202859 
1 1 1  -27    7   12 f   21.812   0.5028  478.129   21.931  490.640   31.199  465.909   30.835   22.095   0.7060   21.529   0.7161 0.5656223 1.005629 
1 1 1  -27    7   13 o   18.243   0.5142  334.760   18.714  305.168   26.241  365.388   26.697   17.419   0.7533   19.068   0.7001 -1.648788 1.028333 
1 1 1  -27    7   14 o   43.220   0.6111  1882.31   52.824  1855.81   74.466  1909.15   74.944   42.912   0.8677   43.527   0.8609 -0.6149788 1.222268 
1 1 1  -27    7   15 o   42.596   0.6050  1828.39   51.539  1811.73   72.661  1845.26   73.115   42.400   0.8569   42.791   0.8543 -0.3914757 1.209988 
1 1 1  -27    7   16 o   17.894   0.4957  321.992   17.726  323.777   24.594  320.063   25.571   17.948   0.6851   17.841   0.7166 0.1074886 0.9914600 
1 1 1  -27    7   17 o   18.798   0.4899  354.007   18.387  331.364   25.176  379.892   26.918   18.156   0.6933   19.440   0.6923 -1.284159 0.9798273 
1 1 1  -27    7   18 f   28.016   0.5034  788.901   28.198  759.739   39.412  819.483   40.361   27.485   0.7170   28.548   0.7069 -1.062483 1.006855 
1 1 1  -27    7   19 o   12.992   0.5981  166.027   15.291  193.405   24.443  148.425   19.599   13.846   0.8826   12.138   0.8073 1.707872 1.196170 
1 1 1  -27    7   20 o   5.8764   0.9428   37.389   10.613   32.406   17.239   40.430   13.468   5.5310   1.5141   6.2218   1.1237 -0.6907682 1.885532 
1 1 1  -27    7   21 o   2.8998   0.8801  -2.5827   9.6709 -13.6704   14.865   5.5547   12.734   2.5502   1.1891   3.2494   1.2978 -0.6991434 1.760184 
1 1 1  -27    7   22 o   5.7516   0.9958   35.309   11.093   33.940   18.316   36.102   13.941   5.6543   1.5660   5.8489   1.2307 -0.1946340 1.991697 
1 1 1  -27    7   23 o   7.0281   0.9591   56.407   12.055   39.208   21.154   64.680   14.671   6.0575   1.6848   7.9986   0.9171 -1.941113 1.918227 
1 1 1  -27    7   24 o   17.995   0.5808  319.320   19.833  349.988   34.600  304.312   24.205   18.601   0.9300   17.389   0.6960 1.212692 1.161634 
1 1 1  -27    7   25 o   9.1313   1.3561   85.522   24.766   0.0000   0.0000   85.522   24.766  ?   ?    9.1313   1.3561      ?      ? 
1 1 1  -27    7   26 o   17.356   0.7173  306.087   24.887  310.866   34.851  301.114   35.551   17.499   0.9958   17.213   1.0327 0.2863808 1.434595 
1 1 1  -27    7   27 o   20.925   0.6985  443.927   29.178  407.453   40.466  483.426   42.111   20.024   1.0104   21.827   0.9647 -1.802465 1.396982 
1 1 1  -27    7   28 o   8.0697   1.3244   67.048   21.375   67.048   21.375   0.0000   0.0000   8.0697   1.3244  ?   ?       ?      ? 
1 1 1  -27    7   29 f   24.994   1.0022  636.070   50.098  636.070   50.098   0.0000   0.0000   24.994   1.0022  ?   ?       ?      ? 
1 1 1  -27    7   30 o   9.0556   0.8933   85.303   16.024   78.046   23.664   91.447   21.776   8.6737   1.3641   9.4375   1.1537 -0.7637444 1.786541 
1 1 1  -27    7   31 o   4.4225   1.1334   15.424   13.761   28.764   19.617   2.5006   19.308   5.2158   1.6658   3.6292   1.5373 1.586590 2.266777 
1 1 1  -27    7   32 o   10.198   0.7862  111.452   15.082  122.517   19.028   92.757   24.734   10.966   0.8676   9.4301   1.3114 1.535765 1.572448 
1 1 1  -27    7   33 o   6.5305   0.9591   41.186   11.580   65.120   20.818   30.461   13.936   7.7668   1.3913   5.2942   1.3205 2.472606 1.918195 
1 1 1  -27    7   34 o   15.816   0.6004  251.230   17.837  269.011   31.568  242.891   21.619   16.164   0.9765   15.468   0.6988 0.6961174 1.200759 
1 1 1  -27    7   35 o   20.264   0.5931  416.862   22.686  430.293   39.425  410.214   27.738   20.431   0.9648   20.096   0.6901 0.3352013 1.186244 
1 1 1  -27    7   36 o   6.8589   0.9411   52.207   11.706   47.299   20.695   54.517   14.196   6.4600   1.6080   7.2577   0.9780 -0.7976665 1.882103 
1 1 1  -27    7   37 o   5.8485   0.9279   37.329   10.508   42.420   16.147   33.590   13.839   6.1841   1.3439   5.5129   1.2798 0.6712537 1.855784 
1 1 1  -27    7   38 o   3.6873   0.9781   12.273   9.7301   11.126   14.787   13.149   12.922   3.6683   1.4182   3.7062   1.3475 -0.3792381E-01 1.956241 
1 1 1  -27    7   39 o   4.3739   0.9637   21.525   10.037   10.122   15.434   29.883   13.213   3.6131   1.4333   5.1347   1.2887 -1.521636 1.927423 
1 1 1  -27    7   40 o   8.7278   0.6481   80.196   11.280   78.213   16.450   81.955   15.496   8.6073   0.9556   8.8483   0.8757 -0.2409954 1.296138 
1 1 1  -27    7   41 o   6.7106   0.8989   48.726   11.646   64.578   18.701   38.684   14.885   7.6407   1.2238   5.7805   1.3169 1.860220 1.797730 
1 1 1  -27    7   42 o   5.2490   1.0233   31.808   10.817   40.265   17.869   26.918   13.589   5.7298   1.5304   4.7683   1.3589 0.9615164 2.046641 
1 1 1  -27    7   43 o   3.1641   0.9060  -4.7130   10.121   22.680   16.540 -21.1094   12.796   4.3470   1.5311   1.9812   0.9690 2.365874 1.811960 
1 1 1  -27    8    1 o   19.780   0.5315  393.652   20.976  359.367   29.432  429.045   29.903   18.900   0.7786   20.660   0.7237 -1.759567 1.063001 
1 1 1  -27    8    2 o   6.7886   0.9081   47.937   12.021   40.967   17.065   54.800   16.935   6.2217   1.4047   7.3555   1.1512 -1.133845 1.816164 
1 1 1  -27    8    3 o   22.099   0.5238  490.840   23.147  484.108   32.466  497.799   33.009   21.945   0.7397   22.253   0.7417 -0.3078442 1.047526 
1 1 1  -27    8    4 o   13.508   0.5681  183.587   15.346  183.831   21.696  183.343   21.710   13.517   0.8026   13.499   0.8041 0.1809692E-01 1.136103 
1 1 1  -27    8    5 o   19.217   0.5194  371.216   19.963  371.690   28.206  370.740   28.257   19.230   0.7334   19.205   0.7357 0.2490807E-01 1.038789 
1 1 1  -27    8    6 o   2.2008   0.7394 -20.8004   9.1369 -33.9443   12.636  -6.3999   13.227   1.7547   0.8764   2.6469   1.1910 -0.8921593 1.478721 
1 1 1  -27    8    7 o   6.0741   0.9149   38.044   11.046   26.834   15.125   50.857   16.170   5.0617   1.4306   7.0864   1.1409 -2.024778 1.829842 
1 1 1  -27    8    8 o   9.5566   0.6563   91.600   12.476  106.130   18.338   79.077   17.024   10.261   0.8935   8.8520   0.9616 1.409348 1.312659 
1 1 1  -27    8    9 o   22.091   0.5083  490.426   22.454  505.136   32.020  476.194   31.496   22.418   0.7142   21.765   0.7236 0.6531734 1.016636 
1 1 1  -27    8   10 o   23.693   0.5093  564.403   24.130  557.175   34.296  571.488   33.958   23.542   0.7284   23.845   0.7121 -0.3032761 1.018629 
1 1 1  -27    8   11 o   30.901   0.5350  960.572   33.035  1015.56   46.976  906.771   46.465   31.780   0.7391   30.022   0.7739 1.758348 1.070095 
1 1 1  -27    8   12 f   21.284   0.5004  455.419   21.297  450.729   30.367  459.958   29.876   21.175   0.7171   21.393   0.6982 -0.2186012 1.000859 
1 1 1  -27    8   13 o   9.9303   0.6397   99.626   12.675  106.881   17.872   92.283   17.980   10.298   0.8677   9.5625   0.9401 0.7355509 1.279380 
1 1 1  -27    8   14 o   26.809   0.5100  722.581   27.344  713.510   38.357  731.956   38.991   26.638   0.7200   26.980   0.7226 -0.3415947 1.020045 
1 1 1  -27    8   15 o   4.1634   0.9579   16.315   9.9330   25.626   13.269   4.4440   14.981   4.9308   1.3195   3.3960   1.3889 1.534790 1.915743 
1 1 1  -27    8   16 o   15.867   0.5028  253.625   15.910  260.256   21.857  246.154   23.203   16.092   0.6791   15.642   0.7417 0.4496279 1.005645 
1 1 1  -27    8   17 o   12.961   0.5251  168.761   13.601  159.648   18.854  178.649   19.639   12.596   0.7484   13.326   0.7369 -0.7297678 1.050268 
1 1 1  -27    8   18 o   5.0992   0.8219   23.712   9.7977   1.8367   13.078   51.695   14.792   3.0515   1.2773   7.1470   1.0348 -4.095499 1.643899 
1 1 1  -27    8   19 o   11.019   0.8020  129.171   15.775  109.339   28.665  137.788   18.894   10.343   1.3857   11.695   0.8078 -1.351279 1.603941 
1 1 1  -27    8   20 o   6.0971   1.1330   38.418   12.973   41.732   24.581   37.139   15.274   6.2726   1.8398   5.9215   1.3231 0.3510947 2.266087 
1 1 1  -27    8   21 o   19.237   0.6837  372.135   26.304   0.0000   0.0000  372.135   26.304  ?   ?    19.237   0.6837      ?      ? 
1 1 1  -27    8   22 o   2.8987   1.2358   0.1287   12.615   0.0000   0.0000   0.1287   12.615  ?   ?    2.8987   1.2358      ?      ? 
1 1 1  -27    8   23 o   30.052   0.7251  909.402   43.583   0.0000   0.0000  909.402   43.583  ?   ?    30.052   0.7251      ?      ? 
1 1 1  -27    8   24 o   8.3472   0.9399   70.511   15.691   0.0000   0.0000   70.511   15.691  ?   ?    8.3472   0.9399      ?      ? 
1 1 1  -27    8   25 o   20.539   0.7076  428.938   28.978  466.901   40.981  390.973   40.982   21.463   0.9547   19.615   1.0447 1.848383 1.415172 
1 1 1  -27    8   26 o   33.469   0.7743  1141.45   51.812  1158.10   72.727  1124.28   73.831   33.726   1.0782   33.211   1.1115 0.5147247 1.548552 
1 1 1  -27    8   27 o   39.274   0.8289  1577.61   65.082  1621.70   91.737  1532.93   92.347   39.842   1.1513   38.706   1.1929 1.135983 1.657851 
1 1 1  -27    8   28 o   3.7628   1.0519   5.1819   12.046  -3.8268   15.644   18.301   18.879   3.0155   1.3296   4.5101   1.6304 -1.494541 2.103824 
1 1 1  -27    8   29 o   14.146   0.7825  202.425   22.137  202.425   22.137   0.0000   0.0000   14.146   0.7825  ?   ?       ?      ? 
1 1 1  -27    8   30 o   11.957   0.6843  143.712   15.942  136.754   20.164  155.311   26.035   11.600   0.8692   12.314   1.0571 -0.7146282 1.368551 
1 1 1  -27    8   31 o   14.246   0.6363  208.278   17.421  212.128   21.932  201.695   28.676   14.465   0.7581   14.027   1.0222 0.4381189 1.272630 
1 1 1  -27    8   32 o   2.6746   0.8716 -13.2457   10.825 -20.7044   14.317  -3.2925   16.539   2.2435   1.0801   3.1058   1.3684 -0.8622837 1.743296 
1 1 1  -27    8   33 o   11.915   0.6634  141.911   15.062  157.717   26.086  134.005   18.448   12.361   1.0552   11.469   0.8043 0.8916826 1.326736 
1 1 1  -27    8   34 o   14.147   0.6353  210.529   16.772  189.545   28.688  221.426   20.673   13.527   1.0604   14.766   0.7000 -1.238131 1.270591 
1 1 1  -27    8   35 o   5.5053   1.0080   28.981   11.403   53.835   19.413   15.887   14.091   6.9853   1.4375   4.0254   1.4135 2.959929 2.016051 
1 1 1  -27    8   36 o   5.2159   1.0501   29.732   10.931   31.573   19.537   28.893   13.188   5.3124   1.6581   5.1194   1.2889 0.1930032 2.100118 
1 1 1  -27    8   37 f   10.935   0.7145  129.790   14.279  111.244   24.897  138.880   17.430   10.225   1.2174   11.645   0.7484 -1.419479 1.429039 
1 1 1  -27    8   38 o   6.6907   0.8430   47.462   10.686   78.374   16.542   25.323   13.999   8.6483   0.9563   4.7331   1.3884 3.915193 1.685913 
1 1 1  -27    8   39 o   8.2458   0.7048   70.889   11.489   87.725   17.289   57.578   15.374   9.1324   0.9466   7.3593   1.0445 1.773149 1.409623 
1 1 1  -27    8   40 o   7.5854   0.6987   61.250   10.570   57.394   15.140   64.918   14.765   7.3316   1.0325   7.8392   0.9418 -0.5076432 1.397471 
1 1 1  -27    8   41 o   5.5007   0.9459   32.322   10.699   56.251   17.333   17.594   13.599   7.0088   1.2838   3.9925   1.3894 3.016300 1.891730 
1 1 1  -27    8   42 o   2.5667   0.8359  -6.4646   9.2382  -3.6065   16.152  -7.8542   11.262   2.8985   1.3091   2.2349   1.0397 0.6635764 1.671708 
1 1 1  -27    9    1 o   12.645   0.6078  161.420   15.246  135.782   21.264  188.541   21.870   11.603   0.9163   13.687   0.7989 -2.083508 1.215692 
1 1 1  -27    9    2 o   10.701   0.6476  115.570   13.834  107.310   19.502  123.937   19.628   10.313   0.9455   11.089   0.8850 -0.7763290 1.295110 
1 1 1  -27    9    3 o   24.272   0.5249  592.302   25.477  577.008   35.797  608.000   36.267   23.954   0.7472   24.590   0.7374 -0.6366653 1.049819 
1 1 1  -27    9    4 o   17.026   0.5368  292.033   18.241  271.346   25.856  312.532   25.739   16.421   0.7873   17.631   0.7299 -1.209942 1.073582 
1 1 1  -27    9    5 o   18.068   0.5227  327.977   18.877  312.881   26.319  343.969   27.090   17.639   0.7460   18.496   0.7323 -0.8574467 1.045390 
1 1 1  -27    9    6 o   7.2323   0.7994   54.172   11.103   43.003   15.586   65.683   15.822   6.3991   1.2626   8.0654   0.9809 -1.666333 1.598871 
1 1 1  -27    9    7 o   10.864   0.6138  120.592   13.129   98.984   18.926  140.637   18.228   9.9035   0.9555   11.824   0.7708 -1.920111 1.227694 
1 1 1  -27    9    8 o   11.797   0.5918  140.337   13.941  136.048   20.103  144.309   19.349   11.620   0.8650   11.973   0.8080 -0.3533287 1.183678 
1 1 1  -27    9    9 o   9.4787   0.6609   91.044   12.473   84.434   18.061   97.070   17.245   9.1436   0.9876   9.8139   0.8786 -0.6703939 1.321877 
1 1 1  -27    9   10 o   9.9234   0.6369   98.725   12.602  107.158   18.714   91.728   17.046   10.308   0.9077   9.5385   0.8936 0.7697563 1.273735 
1 1 1  -27    9   11 o   28.174   0.5214  798.306   29.375  812.171   41.558  784.463   41.526   28.420   0.7311   27.928   0.7434 0.4916039 1.042723 
1 1 1  -27    9   12 o   13.697   0.5450  188.852   14.885  208.004   21.269  170.468   20.839   14.381   0.7395   13.012   0.8007 1.368515 1.089975 
1 1 1  -27    9   13 o   14.844   0.5254  221.584   15.589  232.605   22.265  210.986   21.834   15.208   0.7320   14.481   0.7539 0.7264462 1.050799 
1 1 1  -27    9   14 f   26.495   0.5083  706.275   26.924  726.974   37.930  685.254   38.225   26.890   0.7053   26.101   0.7322 0.7884636 1.016671 
1 1 1  -27    9   15 o   4.3278   1.0655   17.265   11.273   18.300   16.732   16.404   15.256   4.4362   1.5413   4.2194   1.4714 0.2167821 2.130918 
1 1 1  -27    9   16 o   36.118   0.5622  1314.15   40.573  1383.51   57.553  1245.62   57.207   37.072   0.7762   35.165   0.8134 1.907322 1.124366 
1 1 1  -27    9   17 o   8.0294   0.8616   59.224   12.804   93.569   23.025   43.848   15.406   9.5957   1.1998   6.4631   1.2369 3.132579 1.723161 
1 1 1  -27    9   18 o   16.116   0.7118  261.223   22.941   0.0000   0.0000  261.223   22.941  ?   ?    16.116   0.7118      ?      ? 
1 1 1  -27    9   19 o   45.626   0.8875  2100.76   80.982   0.0000   0.0000  2100.76   80.982  ?   ?    45.626   0.8875      ?      ? 
1 1 1  -27    9   20 o   25.384   0.7073  648.221   35.907   0.0000   0.0000  648.221   35.907  ?   ?    25.384   0.7073      ?      ? 
1 1 1  -27    9   21 o   16.643   0.6968  278.685   23.192   0.0000   0.0000  278.685   23.192  ?   ?    16.643   0.6968      ?      ? 
1 1 1  -27    9   22 o   17.207   0.6836  297.921   23.526   0.0000   0.0000  297.921   23.526  ?   ?    17.207   0.6836      ?      ? 
1 1 1  -27    9   23 o   12.981   0.7422  169.757   19.269   0.0000   0.0000  169.757   19.269  ?   ?    12.981   0.7422      ?      ? 
1 1 1  -27    9   24 o   6.9989   0.9565   44.873   12.673   28.004   15.403   80.230   22.299   5.1409   1.4404   8.8568   1.2588 -3.715861 1.912971 
1 1 1  -27    9   25 o   13.343   0.6807  179.798   17.239  178.096   21.223  183.098   29.554   13.280   0.7991   13.406   1.1023 -0.1261683 1.361437 
1 1 1  -27    9   26 o   36.963   0.7182  1413.32   49.118  1457.08   59.696  1321.60   86.428   37.985   0.7858   35.941   1.2023 2.043564 1.436345 
1 1 1  -27    9   27 o   13.216   0.6529  175.725   16.525  172.192   20.505  182.271   27.911   13.054   0.7854   13.377   1.0432 -0.3235140 1.305820 
1 1 1  -27    9   28 o   14.651   0.6567  218.760   18.077  220.222   22.119  215.820   31.368   14.765   0.7491   14.538   1.0789 0.2270823 1.313403 
1 1 1  -27    9   29 o   7.8779   0.8755   65.233   13.190   67.110   17.217   62.567   20.524   8.1003   1.0628   7.6556   1.3917 0.4446812 1.751087 
1 1 1  -27    9   30 o   27.279   0.6183  765.992   31.905  785.656   39.514  729.157   54.080   27.868   0.7089   26.689   1.0132 1.179693 1.236556 
1 1 1  -27    9   31 o   13.868   0.6365  198.002   17.065  203.706   21.723  188.807   27.580   14.169   0.7666   13.567   1.0164 0.6021109 1.273091 
1 1 1  -27    9   32 o   14.982   0.6573  237.068   18.647  256.755   23.543  203.925   30.547   15.906   0.7400   14.058   1.0865 1.848541 1.314568 
1 1 1  -27    9   33 o   4.1476   1.0401   8.3815   12.158  -7.6338   15.597   33.178   19.408   2.8153   1.2775   5.4800   1.6417 -2.664712 2.080179 
1 1 1  -27    9   34 o   4.5376   1.0701   21.847   11.400   14.871   19.532   25.451   14.040   4.2469   1.6332   4.8283   1.3831 -0.5814629 2.140174 
1 1 1  -27    9   35 o   5.5749   0.9352   39.087   11.404   9.0300   19.868   53.857   13.927   3.9309   1.6026   7.2190   0.9646 -3.288092 1.870484 
1 1 1  -27    9   36 o   5.0842   1.0339   28.021   10.768   32.645   17.869   25.383   13.494   5.3774   1.5662   4.7910   1.3502 0.5864086 2.067867 
1 1 1  -27    9   37 o   6.9328   0.9428   54.119   12.088   48.484   20.439   57.151   14.991   6.4793   1.5893   7.3863   1.0148 -0.9069943 1.885653 
1 1 1  -27    9   38 o   5.0926   0.9527   29.824   9.8255   27.129   15.188   31.763   12.885   4.8650   1.4511   5.3201   1.2348 -0.4551110 1.905352 
1 1 1  -27    9   39 o   8.0513   0.7053   70.305   11.007   53.538   16.010   85.332   15.157   7.0517   1.1352   9.0508   0.8373 -1.999025 1.410574 
1 1 1  -27    9   40 o   16.383   0.5224  276.234   17.052  303.475   25.507  254.221   22.929   17.103   0.7457   15.664   0.7319 1.438883 1.044877 
1 1 1  -27    9   41 o   12.045   0.6084  153.284   14.651  158.085   20.834  148.588   20.608   12.238   0.8512   11.851   0.8694 0.3867979 1.216744 
1 1 1  -27    9   42 o   7.1278   0.9195   60.632   12.460   81.498   17.536   39.359   17.707   8.6452   1.0142   5.6104   1.5340 3.034823 1.838947 
1 1 1  -27   10    1 o   12.033   0.6035  146.168   14.494  153.505   20.236  138.439   20.769   12.347   0.8195   11.719   0.8862 0.6283770 1.206990 
1 1 1  -27   10    2 o   11.220   0.6291  126.675   14.101  119.043   19.511  135.022   20.403   10.866   0.8978   11.574   0.8814 -0.7080078 1.258157 
1 1 1  -27   10    3 o   17.962   0.5306  324.524   19.058  331.126   26.935  317.906   26.969   18.146   0.7422   17.778   0.7585 0.3681183 1.061209 
1 1 1  -27   10    4 o   24.229   0.5202  590.375   25.205  604.152   35.662  576.624   35.629   24.513   0.7274   23.945   0.7440 0.5679455 1.040486 
1 1 1  -27   10    5 o   19.730   0.5221  391.352   20.599  386.644   28.857  396.244   29.415   19.609   0.7358   19.850   0.7409 -0.2411823 1.044212 
1 1 1  -27   10    6 o   9.9352   0.6657  100.219   13.089   83.414   18.461  117.205   18.560   9.0852   1.0160   10.785   0.8604 -1.700096 1.331373 
1 1 1  -27   10    7 o   8.1818   0.7613   68.684   12.277   59.575   18.123   76.409   16.689   7.6635   1.1824   8.7001   0.9591 -1.036566 1.522504 
1 1 1  -27   10    8 o   6.9325   0.8560   50.575   11.379   39.633   16.435   60.651   15.771   6.1186   1.3764   7.7464   1.0179 -1.627820 1.711913 
1 1 1  -27   10    9 o   13.785   0.5538  191.235   15.268  192.243   21.672  190.241   21.514   13.821   0.7840   13.749   0.7824 0.7198238E-01 1.107637 
1 1 1  -27   10   10 o   36.103   0.5754  1312.01   41.495  1403.17   59.369  1224.95   58.020   37.334   0.7951   34.872   0.8319 2.462284 1.150766 
1 1 1  -27   10   11 o   15.574   0.5631  245.091   17.384  236.890   26.140  251.594   23.277   15.331   0.8525   15.816   0.7359 -0.4842863 1.126187 
1 1 1  -27   10   12 o   20.222   0.5216  410.299   21.047  426.184   31.048  396.795   28.628   20.581   0.7543   19.864   0.7206 0.7169590 1.043188 
1 1 1  -27   10   13 o   15.112   0.6586  212.850   18.158  274.573   35.185  190.445   21.199   16.468   1.0683   13.755   0.7706 2.712068 1.317222 
1 1 1  -27   10   14 o   25.701   0.6367  674.372   30.427  644.482   53.440  688.710   37.012   25.231   1.0590   26.171   0.7071 -0.9402103 1.273385 
1 1 1  -27   10   15 o   15.310   0.6651  243.315   18.872  218.363   32.755  255.712   23.089   14.676   1.1160   15.944   0.7240 -1.268909 1.330275 
1 1 1  -27   10   16 o   23.491   0.6207  559.073   27.333  549.490   47.629  563.779   33.376   23.304   1.0219   23.678   0.7048 -0.3736019 1.241395 
1 1 1  -27   10   17 o   11.907   0.7840  142.782   18.671   0.0000   0.0000  142.782   18.671  ?   ?    11.907   0.7840      ?      ? 
1 1 1  -27   10   18 o   14.653   0.7401  216.079   21.689   0.0000   0.0000  216.079   21.689  ?   ?    14.653   0.7401      ?      ? 
1 1 1  -27   10   19 o   4.9729   1.4547   25.851   15.385   0.0000   0.0000   25.851   15.385  ?   ?    4.9729   1.4547      ?      ? 
1 1 1  -27   10   20 o   48.884   0.7897  2417.18   73.355  2459.79  125.402  2395.01   90.442   49.093   1.2772   48.674   0.9291 0.4189224 1.579346 
1 1 1  -27   10   21 o   11.804   0.7327  133.366   16.115  163.343   29.762  120.933   19.167   12.666   1.1749   10.942   0.8759 1.724086 1.465447 
1 1 1  -27   10   22 o   17.099   0.6013  298.674   19.357  284.551   33.168  305.969   23.837   16.759   0.9895   17.438   0.6835 -0.6782284 1.202636 
1 1 1  -27   10   23 o   16.060   0.7137  264.100   22.694  288.193   30.995  236.260   33.318   16.876   0.9183   15.243   1.0929 1.633267 1.427477 
1 1 1  -27   10   24 o   26.349   0.6186  694.706   30.360  681.577   36.614  723.597   54.314   26.009   0.7039   26.689   1.0175 -0.6805763 1.237259 
1 1 1  -27   10   25 f   11.188   0.7326  127.409   15.773  127.713   19.804  126.881   26.084   11.232   0.8816   11.144   1.1703 0.8801270E-01 1.465177 
1 1 1  -27   10   26 o   25.578   0.6564  687.904   30.667  729.009   37.213  600.901   54.139   26.893   0.6919   24.263   1.1157 2.630215 1.312795 
1 1 1  -27   10   27 o   24.197   0.6121  594.273   27.700  596.110   33.713  590.457   48.593   24.311   0.6934   24.082   1.0089 0.2296314 1.224197 
1 1 1  -27   10   28 o   5.8651   0.9355   36.599   10.677   40.334   15.965   33.577   14.361   6.1343   1.3389   5.5960   1.3068 0.5382652 1.870934 
1 1 1  -27   10   29 o   11.666   0.5706  137.216   13.273  150.366   19.686  126.254   17.974   12.175   0.8085   11.157   0.8055 1.018211 1.141260 
1 1 1  -27   10   30 o   8.4268   0.8602   70.304   13.735   52.088   17.383  100.571   22.407   6.9779   1.2932   9.8758   1.1345 -2.897909 1.720307 
1 1 1  -27   10   31 o   18.408   0.6186  359.694   21.371  394.658   26.862  299.397   35.276   19.748   0.6801   17.068   1.0334 2.679544 1.237102 
1 1 1  -27   10   32 o   5.5617   1.0617   35.976   12.503   44.581   15.692   21.014   20.690   6.4295   1.2653   4.6940   1.7053 1.735534 2.123449 
1 1 1  -27   10   33 o   32.505   0.6586  1100.13   40.248  1130.77   49.602  1041.08   68.863   33.334   0.7440   31.676   1.0870 1.658941 1.317244 
1 1 1  -27   10   34 o   10.034   0.7576  108.334   13.998   94.129   24.209  115.470   17.158   9.4402   1.2822   10.628   0.8072 -1.187690 1.515134 
1 1 1  -27   10   35 o   15.135   0.6243  240.483   17.451  222.985   30.672  248.859   21.220   14.631   1.0481   15.640   0.6784 -1.008136 1.248542 
1 1 1  -27   10   36 o   10.830   0.6921  121.860   14.186  122.720   24.325  121.417   17.463   10.790   1.1272   10.871   0.8032 -0.8080101E-01 1.384137 
1 1 1  -27   10   37 o   8.3600   0.8118   78.552   12.137   65.239   20.502   85.735   15.059   7.6183   1.3970   9.1018   0.8272 -1.483476 1.623595 
1 1 1  -27   10   38 o   5.5726   0.9055   33.226   11.788   63.725   17.183   6.1158   16.201   7.7128   1.1140   3.4325   1.4279 4.280320 1.811046 
1 1 1  -27   10   39 o   8.5065   0.7243   77.175   12.181   63.398   16.938   91.934   17.531   7.6772   1.1031   9.3358   0.9389 -1.658630 1.448616 
1 1 1  -27   10   40 o   6.0735   1.1180   45.908   13.680   49.714   17.544   40.003   21.851   6.5203   1.3879   5.6267   1.7531 0.8936186 2.235984 
1 1 1  -27   10   41 o   11.754   0.7658  157.464   16.815  176.016   21.335  127.045   27.318   12.920   0.8257   10.589   1.2900 2.330779 1.531582 
1 1 1  -27   10   42 f   4.4338   1.0741   22.386   13.383   38.322   17.589   0.4755   20.625   5.5120   1.5375   3.3556   1.5003 2.156391 2.148153 
1 1 1  -27   11    1 o   3.3398   0.9504   0.6309   10.810   14.408   15.093 -13.8801   15.490   4.0627   1.4592   2.6169   1.2180 1.445835 1.900731 
1 1 1  -27   11    2 o   29.477   0.5435  874.277   32.041  862.465   45.091  886.324   45.539   29.275   0.7701   29.678   0.7672 -0.4028759 1.087062 
1 1 1  -27   11    3 o   4.9797   1.0138   25.492   10.874   18.210   15.094   33.347   15.678   4.3511   1.4653   5.6083   1.4016 -1.257151 2.027689 
1 1 1  -27   11    4 f   4.8542   1.0237   24.460   10.689   25.711   14.531   22.984   15.779   4.9533   1.4030   4.7552   1.4911 0.1980839 2.047397 
1 1 1  -27   11    5 o   14.387   0.5763  207.850   16.526  233.641   24.028  184.701   22.765   15.235   0.7886   13.540   0.8407 1.695322 1.152641 
1 1 1  -27   11    6 o   8.8378   0.7381   78.126   12.972   88.652   19.607   69.930   17.300   9.3610   1.0473   8.3146   1.0403 1.046357 1.476171 
1 1 1  -27   11    7 o   8.6666   0.7715   77.150   13.036   70.659   20.365   81.656   16.968   8.3396   1.2210   8.9936   0.9433 -0.6539850 1.542939 
1 1 1  -27   11    8 f   12.631   0.7695  162.435   17.165  159.724   33.111  163.432   20.072   12.521   1.3222   12.742   0.7877 -0.2206802 1.539067 
1 1 1  -27   11    9 o   22.121   0.6408  486.727   26.349  512.610   47.447  475.185   31.683   22.506   1.0541   21.736   0.7288 0.7694817 1.281522 
1 1 1  -27   11   10 o   13.398   0.7109  173.505   17.356  201.002   33.055  163.038   20.394   14.072   1.1745   12.724   0.8014 1.347850 1.421854 
1 1 1  -27   11   11 o   11.954   0.8206  149.648   16.601  136.102   33.398  154.094   19.132   11.534   1.4478   12.373   0.7731 -0.8385296 1.641261 
1 1 1  -27   11   12 f   21.130   0.6500  455.288   25.123  438.950   45.539  462.436   30.121   20.814   1.0939   21.446   0.7022 -0.6318932 1.299944 
1 1 1  -27   11   13 o   4.9498   1.1818   21.409   11.916   28.925   26.054   19.421   13.400   5.5206   1.9230   4.3790   1.3743 1.141673 2.363603 
1 1 1  -27   11   14 o   19.956   0.6058  392.298   22.768  428.785   40.316  375.213   27.588   20.597   0.9787   19.315   0.7142 1.281416 1.211573 
1 1 1  -27   11   15 o   13.048   0.7301  183.800   17.197  143.251   29.882  203.881   21.029   11.862   1.2596   14.235   0.7387 -2.372489 1.460174 
1 1 1  -27   11   16 o   36.612   0.6788  1338.74   47.249  1406.11   81.344  1304.44   58.046   37.243   1.0921   35.982   0.8066 1.260342 1.357662 
1 1 1  -27   11   17 o   20.272   0.6210  408.571   23.601  432.124   41.866  397.599   28.574   20.664   1.0130   19.880   0.7187 0.7840061 1.242044 
1 1 1  -27   11   18 o   32.346   0.6415  1039.82   39.483  1111.06   68.102  1003.75   48.459   33.122   1.0280   31.570   0.7675 1.552023 1.282930 
1 1 1  -27   11   19 o   33.335   0.6483  1105.49   41.194  1181.08   70.796  1066.80   50.651   34.134   1.0370   32.537   0.7784 1.597240 1.296647 
1 1 1  -27   11   20 o   3.3385   1.0448  -2.9838   12.258  -8.1883   24.464  -1.2392   14.164   3.6826   1.6411   2.9944   1.2934 0.6882279 2.089544 
1 1 1  -27   11   21 o   38.042   0.6782  1442.55   49.283  1540.30   84.272  1391.74   60.756   38.944   1.0820   37.141   0.8179 1.802963 1.356342 
1 1 1  -27   11   22 o   5.1391   1.0441   29.645   11.824   12.577   20.853   37.733   14.355   4.3055   1.6787   5.9728   1.2422 -1.667308 2.088262 
1 1 1  -27   11   23 o   29.146   0.6530  871.342   34.989  888.998   42.170  832.333   62.682   29.703   0.7099   28.590   1.0962 1.112194 1.305988 
1 1 1  -27   11   24 o   9.7394   0.7621   93.409   14.027   87.377   16.994  106.304   24.848   9.2867   0.9150   10.192   1.2190 -0.9054022 1.524159 
1 1 1  -27   11   25 o   6.4860   1.0518   48.661   13.533   60.260   16.885   27.826   22.631   7.6869   1.0983   5.2850   1.7941 2.401834 2.103550 
1 1 1  -27   11   26 o   23.738   0.6071  560.398   27.076  541.385   32.805  601.023   47.954   23.166   0.7081   24.309   0.9863 -1.143108 1.214163 
1 1 1  -27   11   27 o   4.4992   1.0159   20.054   12.081   33.362   14.902  -5.4596   20.633   5.5739   1.3509   3.4246   1.5176 2.149289 2.031760 
1 1 1  -27   11   28 o   22.213   0.4919  498.215   21.847  508.959   31.385  488.113   30.431   22.444   0.6992   21.982   0.6922 0.4621811 0.9838583 
1 1 1  -27   11   29 o   10.324   0.6108  108.387   12.605  113.278   18.082  103.764   17.581   10.552   0.8568   10.096   0.8706 0.4556618 1.221533 
1 1 1  -27   11   30 o   12.211   0.6610  149.408   15.853  137.537   20.270  168.105   25.439   11.616   0.8725   12.806   0.9932 -1.190317 1.322006 
1 1 1  -27   11   31 o   6.5535   1.0294   46.952   12.771   46.990   16.028   46.887   21.134   6.6147   1.2575   6.4923   1.6300 0.1223941 2.058718 
1 1 1  -27   11   32 o   14.713   0.6460  226.684   18.066  238.643   22.684  205.943   29.874   15.318   0.7404   14.107   1.0588 1.210996 1.292043 
1 1 1  -27   11   33 o   16.881   0.6024  288.388   19.466  280.258   24.105  303.627   33.003   16.597   0.7262   17.165   0.9613 -0.5679970 1.204789 
1 1 1  -27   11   34 o   9.9447   0.7774  107.997   14.295  118.545   17.772   88.662   24.061   10.756   0.8262   9.1337   1.3172 1.622124 1.554807 
1 1 1  -27   11   35 o   11.567   0.7240  144.062   15.853  122.575   25.810  157.079   20.089   10.764   1.1989   12.370   0.8120 -1.606058 1.448062 
1 1 1  -27   11   36 o   4.3623   1.0623   18.946   11.603   28.259   16.945   10.724   15.921   5.0030   1.5414   3.7217   1.4623 1.281344 2.124610 
1 1 1  -27   11   37 o   7.3959   1.0457   63.096   15.098   74.666   20.961   50.619   21.766   8.2799   1.2658   6.5119   1.6648 1.767959 2.091365 
1 1 1  -27   11   38 f   5.8621   1.1317   41.320   13.664   44.443   18.130   37.215   20.788   6.1678   1.4871   5.5565   1.7064 0.6112790 2.263501 
1 1 1  -27   11   39 o   16.169   0.6614  281.954   20.446  298.000   25.938  255.618   33.229   16.935   0.7658   15.403   1.0787 1.532612 1.322860 
1 1 1  -27   11   40 o   6.0671   1.1323   45.178   13.795   43.358   18.016   47.755   21.446   5.9822   1.5067   6.1519   1.6908 -0.1696863 2.264689 
1 1 1  -27   11   41 o   6.7094   1.0596   57.783   14.174   70.381   18.437   39.573   22.165   7.9410   1.1609   5.4777   1.7730 2.463395 2.119199 
1 1 1  -27   12    1 o   40.387   0.6137  1644.65   49.574  1654.37   70.114  1634.94   70.102   40.508   0.8654   40.267   0.8705 0.2405548 1.227466 
1 1 1  -27   12    2 o   7.2526   0.8325   53.386   12.073   51.887   16.937   54.934   17.214   7.1485   1.1846   7.3568   1.1699 -0.2083011 1.664958 
1 1 1  -27   12    3 o   17.578   0.5351  311.013   18.808  315.015   26.385  306.880   26.816   17.695   0.7456   17.462   0.7678 0.2331963 1.070254 
1 1 1  -27   12    4 o   9.8747   0.7825   95.014   14.863  112.628   25.490   85.942   18.294   10.529   1.2105   9.2210   0.9920 1.307589 1.565047 
1 1 1  -27   12    5 o   13.355   0.8577  181.461   22.854  185.089   31.445  177.399   33.274   13.505   1.1642   13.205   1.2599 0.3000069 1.715433 
1 1 1  -27   12    6 o   29.888   0.7848  904.869   46.893  889.179   65.242  921.637   67.448   29.623   1.1012   30.153   1.1184 -0.5295868 1.569573 
1 1 1  -27   12    7 o   20.116   0.7698  409.954   30.965  414.356   43.561  405.458   44.026   20.227   1.0768   20.004   1.1004 0.2239304 1.539621 
1 1 1  -27   12    8 o   23.460   0.7637  557.196   35.777  599.768   51.225  516.649   49.991   24.342   1.0522   22.578   1.1071 1.764156 1.527300 
1 1 1  -27   12    9 o   20.677   0.7636  433.260   31.562  419.365   44.813  446.938   44.461   20.343   1.1015   21.012   1.0580 -0.6688633 1.527283 
1 1 1  -27   12   10 o   22.997   0.6404  529.252   27.255  545.386   49.224  522.119   32.730   23.209   1.0604   22.785   0.7182 0.4244099 1.280783 
1 1 1  -27   12   11 o   4.6676   1.0767   19.128   11.405   31.480   19.131   12.318   14.206   5.4852   1.6269   3.8499   1.4108 1.635332 2.153420 
1 1 1  -27   12   12 f   17.496   0.5339  307.198   18.615  317.696   27.718  298.573   25.123   17.763   0.7802   17.228   0.7291 0.5354919 1.067883 
1 1 1  -27   12   13 o   20.013   0.5138  402.492   20.524  409.811   30.097  396.130   28.060   20.180   0.7457   19.847   0.7069 0.3333836 1.027542 
1 1 1  -27   12   14 o   18.780   0.5037  355.803   18.855  338.080   27.367  371.816   26.014   18.328   0.7466   19.232   0.6763 -0.9037170 1.007352 
1 1 1  -27   12   15 o   13.870   0.6877  188.501   17.098  208.151   33.128  181.366   19.962   14.316   1.1570   13.424   0.7435 0.8922749 1.375306 
1 1 1  -27   12   16 o   9.1752   0.8590   82.912   14.582   92.930   26.833   78.713   17.371   9.5288   1.4080   8.8216   0.9846 0.7072239 1.718089 
1 1 1  -27   12   17 o   17.299   0.6416  299.198   20.651  310.701   36.997  293.992   24.888   17.507   1.0566   17.091   0.7281 0.4166164 1.283196 
1 1 1  -27   12   18 o   9.6985   0.8458   92.756   14.968  103.316   28.182   88.606   17.666   10.038   1.4038   9.3594   0.9437 0.6781483 1.691545 
1 1 1  -27   12   19 o   20.474   0.6075  413.498   23.552  453.481   41.270  394.187   28.681   21.162   0.9751   19.785   0.7248 1.376791 1.214960 
1 1 1  -27   12   20 f   18.052   0.6212  325.559   21.084  340.068   37.076  318.625   25.632   18.316   1.0121   17.788   0.7205 0.5273666 1.242376 
1 1 1  -27   12   21 o   10.798   0.7510  108.696   15.164  146.977   28.165   93.070   17.995   12.008   1.1728   9.5879   0.9384 2.419588 1.502048 
1 1 1  -27   12   22 o   11.936   0.7877  148.627   16.285  152.379   18.954  138.047   31.829   12.289   0.7712   11.584   1.3738 0.7045116 1.575450 
1 1 1  -27   12   23 o   7.1519   0.9801   56.650   12.792   62.553   15.728   45.119   21.984   7.8474   1.0021   6.4564   1.6847 1.391031 1.960221 
1 1 1  -27   12   24 o   3.3619   1.0092   0.3773   11.145  -2.4346   13.558   6.2376   19.572   2.8596   1.2500   3.8642   1.5847 -1.004626 2.018356 
1 1 1  -27   12   25 o   13.597   0.6920  191.133   17.528  197.160   21.428  178.943   30.473   13.970   0.7669   13.225   1.1521 0.7450523 1.384035 
1 1 1  -27   12   26 o   31.434   0.6753  1024.77   39.139  1059.53   47.476  951.046   69.150   32.390   0.7329   30.478   1.1344 1.911840 1.350583 
1 1 1  -27   12   27 o   42.525   0.6026  1836.90   51.196  1926.79   72.261  1746.31   72.544   43.587   0.8289   41.463   0.8748 2.124447 1.205158 
1 1 1  -27   12   28 o   3.7719   0.9655   10.865   10.233  -1.2242   15.221   20.836   13.824   3.0783   1.3352   4.4654   1.3949 -1.387091 1.930950 
1 1 1  -27   12   29 o   8.2857   0.6925   68.992   11.289   89.049   17.167   53.709   14.985   9.3388   0.9191   7.2326   1.0359 2.106196 1.384915 
1 1 1  -27   12   30 o   4.9696   0.9894   25.727   10.546   36.778   15.768   16.785   14.184   5.8094   1.3780   4.1298   1.4200 1.679632 1.978701 
1 1 1  -27   12   31 o   5.4685   1.1769   32.693   14.283   24.756   20.210   40.614   20.189   4.9082   1.6946   6.0287   1.6337 -1.120540 2.353850 
1 1 1  -27   12   32 o   10.075   0.8262  105.871   16.639  102.726   23.056  109.290   24.037   9.9216   1.1619   10.229   1.1750 -0.3072309 1.652419 
1 1 1  -27   12   33 o   9.0155   0.8774   91.891   14.013  103.784   17.487   70.548   23.425   10.055   0.8695   7.9756   1.5241 2.079830 1.754712 
1 1 1  -27   12   34 o   5.3878   1.0340   27.712   11.772   14.249   14.593   52.806   19.923   3.9105   1.4304   6.8650   1.4935 -2.954493 2.067982 
1 1 1  -27   12   35 o   4.8853   1.1369   25.573   13.549   36.495   18.802   13.778   19.540   5.6436   1.5951   4.1269   1.6204 1.516692 2.273764 
1 1 1  -27   12   36 o   9.4341   0.8482   95.677   15.998   95.691   22.936   95.662   22.326   9.4253   1.2167   9.4428   1.1822 -0.1749611E-01 1.696445 
1 1 1  -27   12   37 o   4.4925   0.9024   10.846   12.979   50.024   17.709 -34.6184   19.077   6.6225   1.3817   2.3625   1.1612 4.259961 1.804877 
1 1 1  -27   12   38 o   7.4303   1.0288   65.694   14.865   92.759   20.928   38.136   21.118   9.2694   1.1289   5.5913   1.7204 3.678100 2.057688 
1 1 1  -27   12   39 o   3.4852   1.0039   5.8527   11.538   17.806   17.052  -4.2420   15.670   4.1140   1.5386   2.8563   1.2898 1.257736 2.007704 
1 1 1  -27   12   40 o   3.5550   0.9640   5.0242   11.244   25.505   16.358 -13.3199   15.481   4.6117   1.5248   2.4983   1.1801 2.113427 1.928095 
1 1 1  -27   12   41 o   8.2215   0.7838   74.995   12.862   78.043   18.925   72.379   17.533   8.3585   1.1321   8.0845   1.0844 0.2739553 1.567642 
1 1 1  -27   13    1 o   2.8966   0.9457 -12.8203   11.905 -10.1696   20.828 -14.1068   14.510   3.2988   1.4885   2.4943   1.1669 0.8045483 1.891365 
1 1 1  -27   13    2 o   15.374   0.6932  241.571   19.929  231.127   34.636  246.740   24.367   15.092   1.1475   15.655   0.7783 -0.5627775 1.386500 
1 1 1  -27   13    3 o   12.637   0.7543  166.002   17.641  149.857   30.730  173.938   21.545   12.134   1.2663   13.139   0.8198 -1.005764 1.508527 
1 1 1  -27   13    4 o   13.954   0.7154  205.910   18.398  172.001   31.538  223.403   22.652   13.009   1.2122   14.899   0.7602 -1.889873 1.430810 
1 1 1  -27   13    5 o   27.333   0.6426  744.037   33.342  785.456   57.647  723.217   40.872   27.860   1.0346   26.806   0.7624 1.054380 1.285114 
1 1 1  -27   13    6 o   16.810   0.6690  290.131   20.909  272.222   36.542  298.848   25.494   16.386   1.1150   17.235   0.7396 -0.8487797 1.338038 
1 1 1  -27   13    7 o   15.067   0.5807  227.956   17.373  235.014   26.353  222.530   23.105   15.267   0.8631   14.867   0.7770 0.3993692 1.161345 
1 1 1  -27   13    8 o   14.977   0.5755  223.751   17.130  245.597   26.073  207.160   22.722   15.611   0.8351   14.343   0.7921 1.267940 1.151019 
1 1 1  -27   13    9 o   26.347   0.5298  697.240   27.879  749.557   40.332  649.367   38.580   27.294   0.7388   25.400   0.7595 1.893946 1.059550 
1 1 1  -27   13   10 o   12.846   0.8044  176.962   19.204  200.091   24.191  137.540   31.582   14.086   0.8586   11.606   1.3605 2.480137 1.608834 
1 1 1  -27   13   11 o   19.249   0.6652  380.886   24.087  394.915   29.743  354.149   41.060   19.809   0.7507   18.690   1.0984 1.118458 1.330479 
1 1 1  -27   13   12 o   15.352   0.5482  235.833   16.777  257.392   24.952  218.043   22.665   15.987   0.7804   14.716   0.7701 1.271364 1.096363 
1 1 1  -27   13   13 o   26.026   0.5222  680.252   27.108  754.843   39.247  612.205   37.486   27.393   0.7164   24.660   0.7601 2.732708 1.044459 
1 1 1  -27   13   14 o   7.5423   1.0375   50.969   13.419   82.350   27.939   41.558   15.300   8.8040   1.6473   6.2806   1.2618 2.523413 2.075022 
1 1 1  -27   13   15 o   15.060   0.6678  224.108   18.235  241.577   34.484  217.327   21.485   15.426   1.1177   14.694   0.7311 0.7318172 1.335559 
1 1 1  -27   13   16 f   19.736   0.6242  396.111   23.045  385.484   40.214  401.308   28.121   19.503   1.0310   19.970   0.7041 -0.4672947 1.248465 
1 1 1  -27   13   17 o   7.2517   1.0846   58.514   13.945   47.351   26.567   62.759   16.384   6.6372   1.9029   7.8663   1.0414 -1.229082 2.169270 
1 1 1  -27   13   18 o   5.9084   1.1316   38.011   13.095   32.357   24.089   40.382   15.602   5.6426   1.8496   6.1743   1.3043 -0.5317025 2.263259 
1 1 1  -27   13   19 o   25.493   0.6075  645.409   29.441  691.584   50.923  622.225   36.083   26.131   0.9744   24.856   0.7258 1.274601 1.215022 
1 1 1  -27   13   20 o   7.0303   1.0755   53.068   13.661   49.086   25.630   54.648   16.145   6.7318   1.8476   7.3287   1.1015 -0.5968785 2.151055 
1 1 1  -27   13   21 o   31.124   0.7648  984.733   47.462  969.095   64.452  1003.26   70.154   30.873   1.0438   31.375   1.1180 -0.5015755 1.529526 
1 1 1  -27   13   22 o   6.1582   1.1215   42.500   13.130   46.455   15.087   30.153   26.658   6.7498   1.1176   5.5666   1.9449 1.183167 2.243094 
1 1 1  -27   13   23 o   29.802   0.6257  864.496   34.733  808.275   41.492  996.143   63.493   28.306   0.7329   31.299   1.0143 -2.992926 1.251404 
1 1 1  -27   13   24 f   14.960   0.6382  228.968   17.738  232.540   21.535  221.430   31.281   15.183   0.7092   14.737   1.0614 0.4462900 1.276477 
1 1 1  -27   13   25 o   39.657   0.7456  1629.87   54.578  1673.18   66.138  1537.44   96.626   40.657   0.8134   38.656   1.2498 2.000404 1.491173 
1 1 1  -27   13   26 o   9.5991   0.9259  106.454   15.134  124.520   18.660   71.739   25.867   11.079   0.8421   8.1192   1.6493 2.959868 1.851827 
1 1 1  -27   13   27 o   17.354   0.5141  306.112   17.764  325.932   24.558  284.358   25.728   17.958   0.6838   16.750   0.7680 1.207544 1.028298 
1 1 1  -27   13   28 o   6.6295   0.9137   46.647   11.791   30.078   16.109   65.764   17.304   5.2642   1.4724   7.9949   1.0822 -2.730730 1.827331 
1 1 1  -27   13   29 o   7.2299   0.8617   55.879   11.774   36.967   16.289   76.572   17.039   5.8190   1.4136   8.6408   0.9859 -2.821846 1.723490 
1 1 1  -27   13   30 o   15.436   0.6070  243.600   18.056  244.092   22.714  242.755   29.760   15.501   0.7326   15.370   0.9681 0.1314802 1.214097 
1 1 1  -27   13   31 o   5.6288   0.9982   37.199   12.515   51.972   15.873   12.922   20.347   7.0686   1.1228   4.1889   1.6507 2.879725 1.996382 
1 1 1  -27   13   32 o   2.5879   0.8515 -11.2842   10.402  -9.2268   13.140 -14.7392   17.027   2.4726   1.1407   2.7033   1.2645 -0.2307248 1.702991 
1 1 1  -27   13   33 o   3.1640   0.9616  -0.0659   11.279   6.9019   14.232 -11.8336   18.496   3.3935   1.3661   2.9344   1.3537 0.4591053 1.923198 
1 1 1  -27   13   34 o   4.4741   1.1047   20.856   12.007   22.458   15.089   18.091   19.827   4.5477   1.4619   4.4005   1.6565 0.1471291 2.209316 
1 1 1  -27   13   35 o   5.2538   1.1093   30.705   12.239   27.260   15.441   36.529   20.076   4.9109   1.4628   5.5968   1.6681 -0.6859503 2.218649 
1 1 1  -27   13   36 o   3.5482   1.0159   7.7506   11.588  -0.8977   17.585   14.388   15.405   3.2068   1.4121   3.8897   1.4609 -0.6829209 2.031794 
1 1 1  -27   13   37 o   7.4291   0.9822   67.017   13.582   43.177   21.135   83.789   17.727   5.9660   1.6928   8.8922   0.9968 -2.926263 1.964495 
1 1 1  -27   13   38 o   14.014   0.7045  201.402   18.553  234.552   33.285  186.460   22.346   14.687   1.1332   13.340   0.8375 1.346443 1.409084 
1 1 1  -27   13   39 o   7.6297   1.1055   63.059   14.819   90.575   29.142   53.462   17.211   8.4617   1.7785   6.7977   1.3135 1.663924 2.210936 
1 1 1  -27   13   40 o   2.5541   0.8389 -10.1512   10.342  -2.2869   15.379 -16.6432   13.973   2.8749   1.2897   2.2333   1.0731 0.6415493 1.677729 
1 1 1  -27   14    1 o   24.833   0.7757  624.609   38.496  610.922   53.151  639.709   55.831   24.552   1.0824   25.114   1.1115 -0.5626736 1.551500 
1 1 1  -27   14    2 o   19.092   0.5295  366.879   20.194  343.531   28.340  390.960   28.782   18.472   0.7671   19.713   0.7300 -1.240200 1.058956 
1 1 1  -27   14    3 o   17.269   0.5374  300.284   18.529  278.576   26.021  322.615   26.392   16.632   0.7822   17.906   0.7370 -1.273478 1.074715 
1 1 1  -27   14    4 o   29.165   0.5397  856.289   31.474  832.181   44.357  880.733   44.666   28.750   0.7714   29.581   0.7550 -0.8310146 1.079403 
1 1 1  -27   14    5 o   4.3080   1.0340   17.087   11.356   4.8276   17.586   25.854   14.872   3.6492   1.5000   4.9668   1.4237 -1.317608 2.068063 
1 1 1  -27   14    6 o   8.9298   0.7415   80.949   13.074   79.419   20.046   82.083   17.248   8.8469   1.1329   9.0128   0.9568 -0.1658974 1.482916 
1 1 1  -27   14    7 o   4.2914   1.0709   16.726   11.761   6.5245   19.509   22.551   14.741   3.8976   1.5884   4.6852   1.4366 -0.7875862 2.141722 
1 1 1  -27   14    8 o   19.355   0.5319  374.888   20.527  406.648   30.502  348.598   27.752   20.099   0.7588   18.611   0.7456 1.487684 1.063783 
1 1 1  -27   14    9 o   13.927   0.5846  194.841   16.157  200.656   24.569  190.410   21.448   14.103   0.8710   13.751   0.7799 0.3529301 1.169155 
1 1 1  -27   14   10 o   8.2979   0.8312   67.515   12.933  101.066   20.677   45.955   16.575   9.9911   1.0348   6.6047   1.3011 3.386359 1.662385 
1 1 1  -27   14   11 o   16.000   0.5487  256.030   17.478  276.271   26.282  239.981   23.403   16.560   0.7935   15.439   0.7579 1.120947 1.097300 
1 1 1  -27   14   12 o   14.593   0.5646  213.400   16.382  224.960   24.794  204.443   21.824   14.937   0.8299   14.249   0.7658 0.6888151 1.129274 
1 1 1  -27   14   13 o   25.141   0.5190  635.840   26.079  646.634   37.696  625.932   36.117   25.343   0.7437   24.939   0.7241 0.4046135 1.037996 
1 1 1  -27   14   14 o   12.552   0.7099  146.225   16.274  193.224   31.583  129.234   18.990   13.786   1.1455   11.318   0.8389 2.468467 1.419818 
1 1 1  -27   14   15 o   24.458   0.6107  588.325   28.144  650.621   49.912  559.285   34.078   25.347   0.9846   23.569   0.7230 1.778265 1.221490 
1 1 1  -27   14   16 o   30.816   0.6456  958.441   37.487  965.295   65.061  955.035   45.866   30.842   1.0547   30.791   0.7448 0.5187607E-01 1.291200 
1 1 1  -27   14   17 o   12.183   0.7351  154.694   16.538  139.309   28.896  162.188   20.167   11.684   1.2365   12.682   0.7951 -0.9977551 1.470125 
1 1 1  -27   14   18 o   31.258   0.6402  981.206   38.031  1010.64   65.211  966.038   46.816   31.558   1.0332   30.959   0.7561 0.5990505 1.280320 
1 1 1  -27   14   19 o   14.983   0.6436  214.309   18.230  267.287   32.766  190.556   21.940   16.226   1.0096   13.739   0.7984 2.487185 1.287197 
1 1 1  -27   14   20 o   4.3004   1.2439   6.6092   17.630   17.665   23.495  -7.6351   26.669   4.7330   1.7981   3.8678   1.7192 0.8651392 2.487731 
1 1 1  -27   14   21 o   14.870   0.7007  222.999   18.937  220.846   22.463  228.289   35.211   14.793   0.7592   14.946   1.1780 -0.1522150 1.401430 
1 1 1  -27   14   22 o   14.981   0.6689  218.264   18.198  206.033   21.353  250.732   34.789   14.288   0.7472   15.675   1.1097 -1.387320 1.337817 
1 1 1  -27   14   23 o   8.8735   1.1026   86.280   14.795   88.073   16.478   78.821   33.604   9.3210   0.8839   8.4260   2.0203 0.8950539 2.205161 
1 1 1  -27   14   24 o   35.214   0.6814  1224.26   44.300  1168.17   52.732  1358.79   81.667   33.989   0.7757   36.439   1.1206 -2.450214 1.362886 
1 1 1  -27   14   25 o   8.3733   1.1059   68.980   15.240   64.247   17.171   86.547   33.081   7.9209   1.0839   8.8258   1.9281 -0.9049478 2.211842 
1 1 1  -27   14   26 o   17.333   0.6065  306.902   20.129  310.563   25.177  300.417   33.511   17.520   0.7185   17.146   0.9772 0.3734379 1.212956 
1 1 1  -27   14   27 o   4.9304   0.9317   18.218   11.400  -3.7802   14.626   52.274   18.198   2.8921   1.2799   6.9688   1.3544 -4.076694 1.863497 
1 1 1  -27   14   28 o   8.1431   0.9312   75.658   13.502   88.109   16.976   54.220   22.275   9.2860   0.9141   7.0003   1.6227 2.285645 1.862395 
1 1 1  -27   14   29 f   5.3415   1.0412   31.955   11.446   35.422   14.491   26.202   18.664   5.7090   1.2985   4.9739   1.6280 0.7350368 2.082378 
1 1 1  -27   14   30 o   5.2148   1.0516   30.065   11.375   31.319   14.521   28.074   18.299   5.3429   1.3565   5.0867   1.6072 0.2562084 2.103136 
1 1 1  -27   14   31 o   14.032   0.6432  204.628   17.394  211.588   22.087  193.263   28.224   14.405   0.7666   13.660   1.0331 0.7450571 1.286471 
1 1 1  -27   14   32 o   25.330   0.6177  670.745   29.359  694.627   36.200  624.850   50.183   26.127   0.6928   24.532   1.0228 1.595381 1.235325 
1 1 1  -27   14   33 f   6.7647   1.0021   48.353   12.866   38.534   16.205   65.100   21.163   5.8718   1.3997   7.6577   1.4345 -1.785910 2.004228 
1 1 1  -27   14   34 o   12.663   0.6603  167.442   15.870  169.005   19.662  164.522   26.883   12.828   0.7664   12.498   1.0755 0.3297129 1.320611 
1 1 1  -27   14   35 o   5.6314   1.0639   38.728   12.449   45.667   15.612   26.616   20.627   6.3927   1.2659   4.8701   1.7102 1.522620 2.127779 
1 1 1  -27   14   36 o   11.361   0.7225  142.383   15.600  112.782   24.411  162.819   20.283   10.200   1.1966   12.522   0.8099 -2.321209 1.444903 
1 1 1  -27   14   37 o   11.292   0.7154  139.888   15.524  116.488   24.143  156.385   20.271   10.348   1.1666   12.237   0.8283 -1.889600 1.430714 
1 1 1  -27   14   38 o   4.2995   1.1329   2.2441   13.355   49.729   26.543 -13.8523   15.454   6.1101   1.9363   2.4890   1.1767 3.621123 2.265778 
1 1 1  -27   14   39 o   8.9653   0.9891   89.094   15.627  105.847   29.736   82.702   18.367   9.2246   1.6734   8.7061   1.0549 0.5184793 1.978123 
1 1 1  -27   14   40 o   2.9208   0.9192  -0.9940   10.882  -4.6580   15.924   2.2161   14.905   2.8141   1.2823   3.0276   1.3173 -0.2134361 1.838326 
1 1 1  -27   15    1 o   4.6274   1.0835   21.145   11.890   14.410   18.304   26.062   15.639   4.2595   1.5939   4.9953   1.4682 -0.7358036 2.167020 
1 1 1  -27   15    2 o   3.3919   1.0388  -9.5586   12.082 -17.8481   14.187   12.331   23.053   2.3325   1.1099   4.4514   1.7562 -2.118865 2.077506 
1 1 1  -27   15    3 o   15.309   0.7148  238.267   19.893  239.820   23.691  234.554   36.631   15.433   0.7675   15.186   1.2061 0.2471075 1.429633 
1 1 1  -27   15    4 o   11.164   0.8392  132.629   16.614  140.714   19.787  113.306   30.589   11.814   0.8375   10.514   1.4546 1.299168 1.678475 
1 1 1  -27   15    5 o   16.322   0.7753  291.833   22.675  330.188   27.812  215.797   39.158   18.108   0.7679   14.536   1.3470 3.572701 1.550501 
1 1 1  -27   15    6 o   21.348   0.6584  449.155   26.682  426.334   32.552  495.874   46.577   20.572   0.7912   22.124   1.0526 -1.552042 1.316814 
1 1 1  -27   15    7 o   9.6367   0.7485   97.854   13.715   79.702   21.875  109.611   17.605   8.8478   1.2362   10.426   0.8443 -1.577737 1.497020 
1 1 1  -27   15    8 o   7.7115   0.8857   63.039   12.764   55.478   20.452   67.864   16.337   7.2336   1.4639   8.1894   0.9974 -0.9558063 1.771423 
1 1 1  -27   15    9 o   13.923   0.5823  194.300   16.094  204.477   24.528  186.605   21.328   14.236   0.8615   13.610   0.7835 0.6259050 1.164501 
1 1 1  -27   15   10 o   9.7438   0.6995   93.731   13.457  112.208   21.177   81.216   17.428   10.528   1.0058   8.9601   0.9725 1.567506 1.399081 
1 1 1  -27   15   11 o   22.953   0.5199  531.085   23.820  519.046   34.565  541.973   32.872   22.700   0.7613   23.207   0.7082 -0.5072765 1.039829 
1 1 1  -27   15   12 o   13.982   0.5716  196.671   15.863  200.878   24.060  193.437   21.097   14.107   0.8528   13.856   0.7613 0.2505894 1.143141 
1 1 1  -27   15   13 o   13.134   0.7433  179.454   17.196  165.363   32.717  184.833   20.213   12.721   1.2859   13.546   0.7461 -0.8242521 1.486679 
1 1 1  -27   15   14 o   22.376   0.6146  490.987   25.853  548.693   46.145  464.587   31.212   23.273   0.9914   21.479   0.7266 1.793720 1.229133 
1 1 1  -27   15   15 o   17.088   0.6486  294.156   20.372  298.116   37.082  292.444   24.382   17.132   1.0822   17.043   0.7153 0.8956337E-01 1.297248 
1 1 1  -27   15   16 o   10.857   0.7889  120.136   15.222  119.363   29.127  120.426   17.854   10.791   1.3496   10.924   0.8172 -0.1329994 1.577757 
1 1 1  -27   15   17 o   13.570   0.6763  178.911   16.932  206.693   31.523  167.646   20.073   14.250   1.1061   12.891   0.7786 1.359210 1.352609 
1 1 1  -27   15   18 o   25.518   0.6232  664.102   29.962  643.028   51.475  674.901   36.848   25.157   1.0231   25.879   0.7119 -0.7215309 1.246413 
1 1 1  -27   15   19 o   15.757   0.6639  247.505   20.256  268.274   33.663  235.717   25.361   16.243   1.0362   15.271   0.8304 0.9721899 1.327893 
1 1 1  -27   15   20 o   9.7288   1.2339  110.118   16.836  114.673   18.444   87.360   41.228   10.644   0.8664   8.8134   2.3107 1.830970 2.467748 
1 1 1  -27   15   21 o   24.709   0.6635  602.496   29.385  581.906   34.340  658.804   56.789   24.019   0.7149   25.400   1.1179 -1.380775 1.326923 
1 1 1  -27   15   22 o   6.4513   1.2069   43.983   15.000   43.983   15.000   0.0000   0.0000   6.4513   1.2069  ?   ?       ?      ? 
1 1 1  -27   15   23 o   29.588   0.7161  883.895   42.376  883.895   42.376   0.0000   0.0000   29.588   0.7161  ?   ?       ?      ? 
1 1 1  -27   15   24 o   27.651   0.7070  772.562   39.101  772.562   39.101   0.0000   0.0000   27.651   0.7070  ?   ?       ?      ? 
1 1 1  -27   15   25 o   19.382   0.5995  389.526   22.071  408.695   27.645  355.829   36.653   20.107   0.6875   18.657   0.9823 1.450108 1.198968 
1 1 1  -27   15   26 o   10.242   0.7160  106.046   14.428   99.670   18.574  115.749   22.912   9.8764   0.9403   10.607   1.0800 -0.7308016 1.432004 
1 1 1  -27   15   27 o   2.6096   0.8203 -13.3714   10.343   5.3792   12.696 -50.3713   17.834   3.1958   1.2889   2.0234   1.0151 1.172353 1.640653 
1 1 1  -27   15   28 o   3.7599   0.9327   4.6031   10.797 -16.1522   14.795   28.254   15.793   2.4284   1.1491   5.0913   1.4694 -2.662940 1.865347 
1 1 1  -27   15   29 o   7.8094   0.7978   64.579   11.945   51.107   16.735   78.573   17.056   6.8848   1.2619   8.7340   0.9764 -1.849215 1.595522 
1 1 1  -27   15   30 o   11.361   0.6026  132.180   13.650  118.808   19.063  146.248   19.554   10.761   0.8858   11.961   0.8174 -1.200734 1.205282 
1 1 1  -27   15   31 o   13.968   0.5517  199.940   15.358  207.380   21.111  191.574   22.384   14.260   0.7402   13.677   0.8183 0.5836668 1.103418 
1 1 1  -27   15   32 o   2.9537   0.9325  -8.4298   11.102 -16.5396   14.028   5.1657   18.163   2.3114   1.1009   3.5960   1.5053 -1.284585 1.864903 
1 1 1  -27   15   33 o   8.1539   0.8270   67.891   13.166   58.884   16.564   83.342   21.696   7.4713   1.1085   8.8366   1.2276 -1.365291 1.654043 
1 1 1  -27   15   34 o   11.748   0.7050  149.788   15.542  160.673   19.423  130.417   25.911   12.475   0.7785   11.020   1.1756 1.454935 1.409995 
1 1 1  -27   15   35 o   3.4102   0.9529  -3.4797   10.936 -20.2080   13.828   24.449   17.868   2.1581   1.0445   4.6623   1.5941 -2.504276 1.905780 
1 1 1  -27   15   36 o   2.4081   0.8136 -16.3522   10.662 -13.3124   13.338 -21.7346   17.748   2.3022   1.0899   2.5141   1.2084 -0.2118402 1.627243 
1 1 1  -27   15   37 o   4.2548   1.1690   7.0430   12.964   42.596   27.274  -3.3345   14.735   5.7004   1.9686   2.8092   1.2611 2.891191 2.337904 
1 1 1  -27   15   38 o   6.2527   1.2023   41.296   14.391   76.238   27.928   28.664   16.793   7.6497   1.8465   4.8557   1.5402 2.794039 2.404551 
1 1 1  -27   15   39 o   6.5480   1.1586   55.546   14.441   52.724   26.332   56.760   17.269   6.1330   1.9267   6.9629   1.2875 -0.8299398 2.317296 
1 1 1  -27   16    1 o   17.717   0.5675  316.293   20.095  322.369   29.036  310.708   27.839   17.878   0.8120   17.555   0.7929 0.3228703 1.134940 
1 1 1  -27   16    2 o   31.375   0.5541  992.089   34.762  966.162   48.913  1018.55   49.413   30.959   0.7900   31.791   0.7771 -0.8323288 1.108158 
1 1 1  -27   16    3 o   5.3514   0.9874   30.335   11.174   42.608   15.730   17.836   15.875   6.3525   1.2823   4.3504   1.5019 2.002083 1.974820 
1 1 1  -27   16    4 o   34.840   0.5707  1223.97   39.766  1235.03   56.160  1212.85   56.316   34.999   0.8023   34.680   0.8119 0.3190765 1.141459 
1 1 1  -27   16    5 o   5.6432   1.0489   33.029   11.944   40.992   18.457   27.292   15.666   6.1936   1.5049   5.0928   1.4616 1.100784 2.097850 
1 1 1  -27   16    6 o   27.365   0.5398  754.274   29.537  760.746   42.321  748.128   41.243   27.477   0.7701   27.252   0.7567 0.2252769 1.079660 
1 1 1  -27   16    7 o   27.907   0.7019  807.644   36.256  842.306   44.220  736.551   63.329   28.914   0.7647   26.900   1.1771 2.013662 1.403703 
1 1 1  -27   16    8 o   16.044   0.5554  257.757   17.745  277.939   26.649  241.682   23.784   16.602   0.8026   15.487   0.7679 1.115256 1.110762 
1 1 1  -27   16    9 o   14.110   0.5789  199.047   16.243  217.468   24.632  184.874   21.606   14.679   0.8390   13.540   0.7978 1.138747 1.157794 
1 1 1  -27   16   10 o   10.690   0.6603  114.042   13.972  126.197   21.714  105.454   18.252   11.164   0.9725   10.215   0.8934 0.9488192 1.320557 
1 1 1  -27   16   11 o   21.663   0.6360  470.981   25.456  483.130   46.057  465.638   30.545   21.820   1.0554   21.507   0.7101 0.3127441 1.272083 
1 1 1  -27   16   12 o   9.1662   0.9779   85.604   14.683   90.852   30.671   84.044   16.725   9.2159   1.7275   9.1166   0.9173 0.9933090E-01 1.955899 
1 1 1  -27   16   13 o   19.175   0.6218  355.638   22.315  416.618   40.543  329.134   26.728   20.274   0.9999   18.075   0.7394 2.199162 1.243532 
1 1 1  -27   16   14 o   18.209   0.6455  329.623   22.272  353.502   38.789  317.878   27.203   18.661   1.0393   17.757   0.7660 0.9048862 1.291083 
1 1 1  -27   16   15 o   8.9169   0.9945   86.402   15.447   75.041   27.964   91.390   18.530   8.3403   1.7331   9.4935   0.9759 -1.153280 1.988954 
1 1 1  -27   16   16 o   12.664   0.7398  163.255   17.522  162.508   30.741  163.614   21.325   12.605   1.2194   12.723   0.8380 -0.1177998 1.479606 
1 1 1  -27   16   17 o   27.080   0.6300  736.506   32.511  761.892   55.493  723.239   40.117   27.384   1.0132   26.776   0.7491 0.6076660 1.260098 
1 1 1  -27   16   18 o   18.335   0.6981  340.587   25.552  354.565   37.514  328.489   34.900   18.680   1.0041   17.990   0.9700 0.6905155 1.396122 
1 1 1  -27   16   19 o   4.9024   1.4862   25.168   15.836   25.168   15.836   0.0000   0.0000   4.9024   1.4862  ?   ?       ?      ? 
1 1 1  -27   16   20 o   11.697   0.8458  138.522   19.786  138.522   19.786   0.0000   0.0000   11.697   0.8458  ?   ?       ?      ? 
1 1 1  -27   16   21 o   31.211   0.7364  983.717   45.967  983.717   45.967   0.0000   0.0000   31.211   0.7364  ?   ?       ?      ? 
1 1 1  -27   16   22 o   8.8308   0.9082   79.234   16.041   79.234   16.041   0.0000   0.0000   8.8308   0.9082  ?   ?       ?      ? 
1 1 1  -27   16   23 o   12.590   0.7494  160.422   18.868  160.422   18.868   0.0000   0.0000   12.590   0.7494  ?   ?       ?      ? 
1 1 1  -27   16   24 o   16.359   0.7318  271.596   20.324  269.127   23.231  279.652   41.965   16.308   0.7122   16.410   1.2786 -0.1022987 1.463603 
1 1 1  -27   16   25 o   13.651   0.5517  189.304   15.039  191.797   20.783  186.563   21.790   13.752   0.7556   13.550   0.8040 0.2015114 1.103388 
1 1 1  -27   16   26 o   8.4679   0.7934   78.775   12.297   99.405   16.600   53.682   18.307   9.8787   0.8402   7.0570   1.3462 2.821731 1.586883 
1 1 1  -27   16   27 o   6.5306   0.8992   46.285   11.402   57.019   15.889   34.890   16.371   7.4283   1.0695   5.6329   1.4459 1.795412 1.798422 
1 1 1  -27   16   28 o   3.5405   0.9678   7.6788   10.301   16.349   14.341  -1.5633   14.806   4.0837   1.4265   2.9973   1.3083 1.086387 1.935601 
1 1 1  -27   16   29 o   13.373   0.5575  182.001   14.871  164.193   20.489  201.825   21.618   12.677   0.8081   14.069   0.7683 -1.392252 1.114999 
1 1 1  -27   16   30 o   7.1085   0.8301   53.766   11.529   56.398   16.156   51.035   16.458   7.3518   1.0988   6.8651   1.2445 0.4866800 1.660119 
1 1 1  -27   16   31 o   5.9449   0.9631   39.112   11.337   28.887   15.652   50.399   16.444   5.0891   1.4611   6.8007   1.2552 -1.711584 1.926219 
1 1 1  -27   16   32 o   3.8251   1.0154   12.921   10.546   10.434   14.536   15.684   15.325   3.6215   1.4044   4.0287   1.4670 -0.4071839 2.030870 
1 1 1  -27   16   33 o   15.176   0.6397  243.698   18.381  252.350   22.888  227.982   30.847   15.669   0.7304   14.683   1.0505 0.9864159 1.279405 
1 1 1  -27   16   34 o   4.4154   1.1016   20.917   11.756   20.915   14.505   20.922   20.071   4.3440   1.4358   4.4868   1.6710 -0.1428461 2.203127 
1 1 1  -27   16   35 o   6.5883   1.0183   48.531   12.667   43.158   15.822   58.121   21.141   6.1529   1.3249   7.0236   1.5468 -0.8707733 2.036664 
1 1 1  -27   16   36 o   5.9169   1.1287   43.702   14.018   52.361   18.719   32.648   21.151   6.6717   1.4447   5.1620   1.7345 1.509729 2.257373 
1 1 1  -27   16   37 f   3.4597   1.0895  -0.9914   13.156   11.692   26.414  -5.1758   15.172   4.1574   1.7806   2.7619   1.2558 1.395489 2.178945 
1 1 1  -27   16   38 o   4.8607   1.2216   28.636   13.787   32.401   27.135   27.325   16.007   5.0047   1.9249   4.7168   1.5046 0.2879181 2.443199 
1 1 1  -27   17    1 o   17.186   0.5617  297.274   19.271  306.920   28.273  288.904   26.336   17.443   0.8105   16.929   0.7779 0.5138836 1.123340 
1 1 1  -27   17    2 f   14.955   0.5548  225.449   16.586  216.688   23.309  234.434   23.607   14.659   0.7951   15.251   0.7740 -0.5917864 1.109571 
1 1 1  -27   17    3 o   18.676   0.5288  351.454   19.748  356.379   27.774  346.418   28.085   18.810   0.7383   18.542   0.7574 0.2682152 1.057658 
1 1 1  -27   17    4 o   17.416   0.5294  305.743   18.427  319.861   26.068  291.644   26.050   17.821   0.7314   17.011   0.7657 0.8099709 1.058839 
1 1 1  -27   17    5 o   30.104   0.5511  913.926   33.168  898.945   47.364  928.341   46.461   29.858   0.7932   30.351   0.7654 -0.4929085 1.102250 
1 1 1  -27   17    6 o   12.184   0.6295  150.259   15.167  148.292   23.171  151.733   20.061   12.104   0.9572   12.264   0.8179 -0.1595678 1.259029 
1 1 1  -27   17    7 o   20.711   0.5335  431.183   22.067  450.925   32.297  413.898   30.221   21.153   0.7634   20.270   0.7455 0.8834286 1.067035 
1 1 1  -27   17    8 o   5.6809   1.0748   33.259   12.092   39.435   20.157   29.786   15.115   6.0676   1.6274   5.2943   1.4044 0.7733555 2.149608 
1 1 1  -27   17    9 o   9.0507   0.7522   79.927   13.349  103.570   21.459   65.004   17.048   10.100   1.0623   8.0012   1.0654 2.098843 1.504493 
1 1 1  -27   17   10 o   6.1175   1.2333   36.945   14.573   48.371   27.785   32.609   17.116   6.7019   1.9533   5.5332   1.5062 1.168764 2.466557 
1 1 1  -27   17   11 o   4.2603   1.1861   7.7987   13.605   23.204   26.143   2.0767   15.933   5.1771   1.9113   3.3435   1.4053 1.833661 2.372272 
1 1 1  -27   17   12 f   13.458   0.7602  187.266   18.866  175.935   33.441  192.557   22.850   13.109   1.2755   13.807   0.8275 -0.6986647 1.520403 
1 1 1  -27   17   13 o   5.9731   1.2833   35.972   15.902   44.766   27.896   31.739   19.354   6.4651   1.9753   5.4810   1.6388 0.9841051 2.566623 
1 1 1  -27   17   14 o   14.750   0.7481  220.288   21.797  227.929   33.809  214.852   28.515   14.950   1.1307   14.550   0.9799 0.3999796 1.496222 
1 1 1  -27   17   15 o   11.880   0.8416  137.232   19.486  188.452   31.639  105.930   24.734   13.584   1.1646   10.175   1.2154 3.409036 1.683272 
1 1 1  -27   17   16 o   28.814   0.7181  842.761   41.351  875.412   59.930  813.089   57.130   29.344   1.0212   28.285   1.0099 1.058712 1.436216 
1 1 1  -27   17   17 o   10.207   0.8741  103.358   17.526  134.842   27.580   82.034   22.698   11.476   1.2017   8.9387   1.2696 2.537024 1.748137 
1 1 1  -27   17   18 o   20.569   0.9996  430.379   41.121  430.379   41.121   0.0000   0.0000   20.569   0.9996  ?   ?       ?      ? 
1 1 1  -27   17   19 o   6.9282   1.2402   50.696   16.553   50.696   16.553   0.0000   0.0000   6.9282   1.2402  ?   ?       ?      ? 
1 1 1  -27   17   20 o   12.616   0.8705  150.021   18.112  140.413   20.215  189.108   40.775   11.768   0.8589   13.463   1.5143 -1.695305 1.740938 
1 1 1  -27   17   21 o   18.636   0.7046  319.492   22.182  292.626   24.906  422.579   48.786   17.013   0.7320   20.258   1.2041 -3.244808 1.409131 
1 1 1  -27   17   22 o   4.3266   1.1993   15.245   12.998   19.850   13.892 -17.0858   36.811   4.3865   1.4019   4.2667   1.9463 0.1197562 2.398647 
1 1 1  -27   17   23 o   18.004   0.6756  310.635   21.165  291.140   24.189  374.322   43.720   16.959   0.7131   19.048   1.1476 -2.088789 1.351127 
1 1 1  -27   17   24 o   4.6328   1.0492   22.036   10.931   19.223   14.451   25.799   16.712   4.3415   1.4331   4.9241   1.5330 -0.5825429 2.098484 
1 1 1  -27   17   25 o   5.8098   0.9828   36.792   11.269   34.936   15.745   38.742   16.135   5.6565   1.3994   5.9630   1.3802 -0.3064318 1.965574 
1 1 1  -27   17   26 f   6.7271   0.9001   48.588   11.649   45.083   15.928   52.619   17.082   6.4594   1.2782   6.9948   1.2677 -0.5353985 1.800252 
1 1 1  -27   17   27 o   2.8697   0.8450  -9.6838   10.072   13.051   13.697 -36.4529   14.862   3.7975   1.3863   1.9418   0.9668 1.855728 1.690082 
1 1 1  -27   17   28 o   10.947   0.6113  122.267   13.332  108.259   18.254  138.284   19.519   10.270   0.8887   11.623   0.8396 -1.353171 1.222612 
1 1 1  -27   17   29 o   5.6574   0.9226   36.368   11.174   54.298   15.192   15.232   16.494   7.2257   1.0512   4.0891   1.5164 3.136581 1.845158 
1 1 1  -27   17   30 f   5.3701   1.0012   32.353   10.923   34.629   14.942   29.740   16.009   5.5825   1.3525   5.1577   1.4767 0.4248748 2.002495 
1 1 1  -27   17   31 f   5.8048   0.9546   38.450   11.025   47.593   15.101   28.013   16.134   6.6148   1.1850   4.9947   1.4970 1.620141 1.909204 
1 1 1  -27   17   32 o   3.1095   0.9302   0.4155   10.337  -7.8103   14.059   10.096   15.252   2.5999   1.1923   3.6191   1.4282 -1.019208 1.860495 
1 1 1  -27   17   33 o   10.873   0.7614  133.467   15.166  150.858   18.974  102.700   25.238   12.071   0.7859   9.6746   1.3043 2.396564 1.522818 
1 1 1  -27   17   34 f   12.135   0.6825  155.934   15.803  156.963   19.699  154.074   26.469   12.292   0.8013   11.977   1.1050 0.3141870 1.364927 
1 1 1  -27   17   35 o   13.082   0.7342  199.651   17.070  233.410   21.244  138.140   28.676   15.024   0.7070   11.141   1.2870 3.883052 1.468383 
1 1 1  -27   17   36 o   9.6380   0.8242  103.329   15.506  107.284   20.199   97.652   24.197   9.9755   1.0124   9.3004   1.3008 0.6751051 1.648383 
1 1 1  -27   17   37 o   3.5957   1.0219   5.9154   12.927   23.220   17.364 -15.6035   19.363   4.4230   1.5676   2.7684   1.3113 1.654582 2.043728 
1 1 1  -27   18    1 o   9.8488   1.0436  102.521   16.525   99.727   34.562  103.350   18.814   9.5965   1.8680   10.101   0.9313 -0.5045605 2.087248 
1 1 1  -27   18    2 o   10.377   0.6750  109.321   13.945  106.795   20.593  111.461   18.950   10.258   1.0037   10.495   0.9029 -0.2363443 1.350052 
1 1 1  -27   18    3 o   6.6354   0.9261   46.329   12.054   71.253   17.707   24.798   16.457   8.3731   1.0574   4.8978   1.5207 3.475291 1.852129 
1 1 1  -27   18    4 o   11.259   0.6376  128.083   14.340  137.264   20.666  119.560   19.914   11.649   0.8870   10.868   0.9162 0.7813005 1.275203 
1 1 1  -27   18    5 f   9.2636   0.8074   87.520   14.942   85.454   21.483   89.456   20.796   9.1528   1.1736   9.3745   1.1092 -0.2217188 1.614803 
1 1 1  -27   18    6 o   11.595   0.6773  135.917   15.687  145.194   22.825  127.612   21.596   11.970   0.9534   11.221   0.9623 0.7495117 1.354653 
1 1 1  -27   18    7 o   21.748   0.5474  477.238   23.805  468.553   33.727  485.861   33.605   21.549   0.7826   21.947   0.7656 -0.3986168 1.094785 
1 1 1  -27   18    8 o   25.239   0.6236  642.110   30.594  634.709   38.838  654.209   49.662   25.081   0.7742   25.396   0.9777 -0.3152390 1.247179 
1 1 1  -27   18    9 o   21.322   0.7285  456.351   30.840  509.399   47.213  416.868   40.732   22.381   1.0547   20.262   1.0051 2.119083 1.456942 
1 1 1  -27   18   10 o   9.1917   1.0191   83.109   17.818  113.458   29.796   66.214   22.231   10.490   1.4202   7.8934   1.4620 2.596477 2.038276 
1 1 1  -27   18   11 o   16.250   0.7587  267.330   24.245  276.690   38.194  261.012   31.378   16.462   1.1600   16.037   0.9783 0.4256039 1.517487 
1 1 1  -27   18   12 o   10.600   0.8846  111.420   18.390  134.688   29.798   97.105   23.373   11.454   1.3007   9.7448   1.1992 1.709605 1.769186 
1 1 1  -27   18   13 o   17.104   0.7209  297.425   24.409  297.219   37.245  297.581   32.316   17.079   1.0904   17.130   0.9433 -0.5048943E-01 1.441746 
1 1 1  -27   18   14 o   9.4319   1.1246  111.410   18.455   46.309   29.423  153.631   23.695   6.5616   2.0326   12.302   0.9630 -5.740669 2.249228 
1 1 1  -27   18   15 o   5.1273   1.1680   26.168   15.272   2.4454   24.366   41.517   19.600   4.0564   1.7231   6.1983   1.5772 -2.141881 2.335903 
1 1 1  -27   18   16 f   6.7676   1.0840   58.188   15.053   16.020   26.977   77.255   18.140   4.8276   1.9013   8.7077   1.0416 -3.880026 2.167914 
1 1 1  -27   18   17 o   15.670   0.8584  243.072   26.313  211.063   33.239  296.803   43.065   14.356   1.1577   16.984   1.2678 -2.628037 1.716890 
1 1 1  -27   18   18 o   31.379   0.6751  962.472   38.713  909.376   45.642  1098.63   73.089   29.993   0.7609   32.765   1.1154 -2.771641 1.350172 
1 1 1  -27   18   19 o   17.672   0.6902  302.903   21.505  286.864   24.795  351.603   43.205   16.846   0.7359   18.499   1.1677 -1.653700 1.380306 
1 1 1  -27   18   20 o   7.8061   1.2473   60.312   15.379   56.987   16.884   76.504   37.261   7.4444   1.1340   8.1678   2.2220 -0.7234159 2.494610 
1 1 1  -27   18   21 o   3.5937   1.1160   2.2915   12.397   6.7143   13.320 -26.3495   33.896   3.3471   1.3303   3.8403   1.7923 -0.4932442 2.232045 
1 1 1  -27   18   22 o   9.0483   1.0848   69.846   14.416   61.669   15.559  119.446   38.318   7.7571   1.0029   10.339   1.9238 -2.582304 2.169522 
1 1 1  -27   18   23 o   15.580   0.5261  245.156   16.318  235.946   21.883  256.692   24.490   15.259   0.7170   15.900   0.7701 -0.6406698 1.052245 
1 1 1  -27   18   24 o   12.582   0.5775  161.852   14.473  171.660   20.025  151.127   20.940   12.995   0.7705   12.169   0.8604 0.8263321 1.154982 
1 1 1  -27   18   25 o   12.143   0.5848  151.694   14.087  167.426   19.496  134.507   20.378   12.827   0.7600   11.460   0.8891 1.366466 1.169616 
1 1 1  -27   18   26 o   10.302   0.6602  111.442   13.276  131.778   18.215   88.398   19.390   11.363   0.8015   9.2401   1.0492 2.122753 1.320333 
1 1 1  -27   18   27 o   8.4606   0.7252   74.317   12.235   77.320   16.907   71.016   17.729   8.6540   0.9768   8.2672   1.0722 0.3868198 1.450477 
1 1 1  -27   18   28 o   5.9559   0.9771   39.272   11.404   38.836   15.725   39.755   16.561   5.9292   1.3556   5.9827   1.4076 -0.5349159E-01 1.954235 
1 1 1  -27   18   29 o   3.8771   1.0020   12.302   10.572   3.9430   14.424   22.005   15.540   3.2256   1.3451   4.5285   1.4856 -1.302974 2.004078 
1 1 1  -27   18   30 o   7.2811   0.8384   57.797   11.713   64.317   15.905   50.070   17.313   7.8431   1.0139   6.7191   1.3354 1.123929 1.676705 
1 1 1  -27   18   31 o   13.341   0.5571  183.713   14.843  183.621   20.457  183.814   21.571   13.349   0.7663   13.333   0.8089 0.1558208E-01 1.114242 
1 1 1  -27   18   32 o   7.8666   0.7536   65.655   11.808   58.008   16.228   74.260   17.214   7.3651   1.1017   8.3681   1.0285 -1.003078 1.507186 
1 1 1  -27   18   33 o   17.549   0.5176  318.195   18.134  323.009   25.040  312.885   26.297   17.707   0.7071   17.391   0.7561 0.3162460 1.035166 
1 1 1  -27   18   34 o   11.179   0.7359  139.416   15.262  151.994   19.026  116.715   25.560   12.078   0.7876   10.280   1.2432 1.798079 1.471722 
1 1 1  -27   18   35 o   7.6321   1.0334   73.521   14.937   96.765   19.899   43.518   22.608   9.4480   1.0531   5.8162   1.7785 3.631738 2.066864 
1 1 1  -27   18   36 o   12.330   0.7391  170.823   17.362  188.639   22.359  143.765   27.555   13.350   0.8374   11.311   1.2181 2.038954 1.478188 
1 1 1  -27   18   37 o   4.4136   1.1246   22.837   13.581   33.427   18.278   9.7838   20.293   5.1091   1.6053   3.7181   1.5755 1.391038 2.249273 
1 1 1  -27   19    1 o   10.872   0.9130  109.198   18.314  154.537   35.120   92.264   21.464   12.233   1.4354   9.5100   1.1285 2.723295 1.825900 
1 1 1  -27   19    2 o   16.926   0.7130  304.857   22.649  244.801   36.942  341.028   28.670   15.473   1.1937   18.379   0.7800 -2.905764 1.425964 
1 1 1  -27   19    3 o   4.4311   1.1427   15.351   13.677   26.204   19.745   5.3404   18.963   5.0896   1.6749   3.7725   1.5550 1.317089 2.285417 
1 1 1  -27   19    4 o   18.289   0.7116  339.200   25.938  379.916   37.515  301.910   35.902   19.349   0.9694   17.229   1.0419 2.119844 1.423146 
1 1 1  -27   19    5 o   7.3559   1.2419   51.988   17.496   85.744   30.948   36.132   21.211   8.8940   1.8016   5.8177   1.7097 3.076279 2.483729 
1 1 1  -27   19    6 o   13.776   0.8631  192.400   23.140  202.080   37.680  186.539   29.321   14.018   1.3440   13.534   1.0833 0.4840994 1.726233 
1 1 1  -27   19    7 o   5.5566   1.2671   33.186   16.281   14.673   30.153   40.804   19.343   4.9597   1.9913   6.1536   1.5674 -1.193947 2.534170 
1 1 1  -27   19    8 o   17.047   0.7588  297.249   25.445  288.039   39.368  303.857   33.346   16.789   1.1724   17.304   0.9635 -0.5149689 1.517539 
1 1 1  -27   19    9 o   5.8913   1.2988   30.802   16.265   55.496   29.618   20.139   19.462   7.1150   1.9988   4.6676   1.6590 2.447461 2.597579 
1 1 1  -27   19   10 o   13.084   0.8196  176.353   20.837  168.463   33.259  181.450   26.734   12.805   1.2987   13.362   1.0003 -0.5570459 1.639276 
1 1 1  -27   19   11 o   26.376   0.6442  699.542   32.171  723.152   55.633  687.681   39.433   26.652   1.0437   26.101   0.7554 0.5515823 1.288375 
1 1 1  -27   19   12 o   3.9412   1.1253   7.8940   13.902 -14.0804   26.662   16.099   16.293   3.6554   1.6632   4.2270   1.5163 -0.5715671 2.250594 
1 1 1  -27   19   13 o   9.3929   0.9206   88.247   15.992   97.705   29.333   84.247   19.076   9.6937   1.5130   9.0922   1.0490 0.6015692 1.841104 
1 1 1  -27   19   14 o   10.908   0.8455  128.835   16.798  103.715   28.968  141.561   20.619   9.9986   1.4486   11.818   0.8723 -1.819410 1.690994 
1 1 1  -27   19   15 o   5.4682   1.2169   31.720   14.340   26.872   25.964   33.849   17.201   5.3312   1.9139   5.6052   1.5034 -0.2740221 2.433794 
1 1 1  -27   19   16 o   12.899   0.9545  173.179   24.154  177.798   31.531  166.619   37.576   13.154   1.1985   12.643   1.4860 0.5109339 1.909095 
1 1 1  -27   19   17 o   7.1510   1.2326   44.463   14.591   36.075   16.161   81.460   33.940   5.7793   1.4106   8.5228   2.0217 -2.743473 2.465136 
1 1 1  -27   19   18 o   12.647   0.9135  174.645   18.421  181.406   20.842  150.505   39.380   13.380   0.7789   11.914   1.6526 1.465065 1.826966 
1 1 1  -27   19   19 o   16.292   0.7066  242.837   20.259  215.078   23.101  335.290   42.159   14.559   0.7934   18.024   1.1695 -3.465881 1.413219 
1 1 1  -27   19   20 o   3.0191   1.0003 -11.7800   12.740  -6.9309   14.235 -31.2939   28.556   2.7105   1.2261   3.3277   1.5809 -0.6172838 2.000660 
1 1 1  -27   19   21 o   9.9702   1.1274  103.665   15.856  101.984   17.264  112.719   40.075   10.004   0.8629   9.9364   2.0831 0.6764889E-01 2.254779 
1 1 1  -27   19   22 o   6.6409   0.8849   46.868   11.224   44.318   14.773   50.349   17.262   6.4435   1.1902   6.8382   1.3098 -0.3947568 1.769823 
1 1 1  -27   19   23 o   6.5213   0.8712   45.805   10.827   48.247   13.983   42.149   17.108   6.8417   1.0219   6.2009   1.4112 0.6408167 1.742371 
1 1 1  -27   19   24 o   14.973   0.5596  234.176   16.320  277.524   22.299  184.175   23.949   16.541   0.6740   13.404   0.8934 3.137300 1.119110 
1 1 1  -27   19   25 o   3.8096   1.0123   12.300   10.513   14.621   14.310   9.5797   15.495   3.9459   1.4204   3.6733   1.4428 0.2725475 2.024663 
1 1 1  -27   19   26 o   10.264   0.6363  109.413   12.912  118.589   17.511   98.482   19.113   10.766   0.8132   9.7621   0.9789 1.004348 1.272669 
1 1 1  -27   19   27 f   17.927   0.5115  327.762   18.309  329.096   25.193  326.269   26.654   17.976   0.7007   17.878   0.7454 0.9866524E-01 1.023099 
1 1 1  -27   19   28 o   2.5950   0.8415  -8.6702   9.8480 -11.4569   13.223  -5.1991   14.758   2.3864   1.1156   2.8036   1.2601 -0.4172256 1.683004 
1 1 1  -27   19   29 o   6.5229   0.8868   46.762   11.145   43.667   15.512   50.064   16.022   6.2842   1.2777   6.7615   1.2301 -0.4772701 1.773637 
1 1 1  -27   19   30 o   10.795   0.6061  120.549   13.012  104.021   17.835  139.358   19.025   9.9896   0.8927   11.599   0.8201 -1.609774 1.212190 
1 1 1  -27   19   31 o   7.5458   0.8158   62.924   11.752   72.342   16.094   52.166   17.202   8.2841   0.9714   6.8076   1.3110 1.476527 1.631650 
1 1 1  -27   19   32 o   6.5056   0.9040   47.852   11.310   49.692   15.468   45.739   16.578   6.6847   1.2012   6.3265   1.3513 0.3582301 1.807939 
1 1 1  -27   19   33 f   4.4209   1.0336   22.082   10.639   18.840   14.434   25.940   15.743   4.1346   1.4318   4.7072   1.4911 -0.5725250 2.067283 
1 1 1  -27   19   34 o   4.9213   0.8948   15.968   11.425  -9.5958   14.218   62.560   19.194   2.5039   1.1659   7.3387   1.3577 -4.834867 1.789658 
1 1 1  -27   19   35 o   12.038   0.7636  165.163   17.397  189.895   22.641  129.511   27.183   13.389   0.8455   10.687   1.2718 2.702770 1.527214 
1 1 1  -27   19   36 o   12.535   0.7368  176.399   17.773  190.955   23.002  154.837   27.995   13.372   0.8601   11.698   1.1966 1.673970 1.473658 
1 1 1  -27   20    1 o   18.513   0.6638  353.173   24.016  377.298   31.500  319.680   37.115   19.313   0.8155   17.712   1.0477 1.601236 1.327685 
1 1 1  -27   20    2 o   9.0678   0.8605   85.097   15.178   87.999   19.543   80.686   24.095   9.2929   1.0515   8.8427   1.3624 0.4502707 1.721024 
1 1 1  -27   20    3 o   9.5928   0.8235   96.883   15.228  107.639   19.844   81.477   23.749   10.294   0.9639   8.8920   1.3354 1.401557 1.646955 
1 1 1  -27   20    4 o   8.7716   0.8290   76.288   14.274   59.624   18.550  100.475   22.348   7.6261   1.2162   9.9170   1.1268 -2.290899 1.657945 
1 1 1  -27   20    5 o   4.5442   1.2877   12.603   16.582   11.410   30.812   13.090   19.674   4.8488   1.9884   4.2396   1.6367 0.6092000 2.575383 
1 1 1  -27   20    6 o   5.9044   1.2918   31.055   14.917   52.766   30.775   24.387   17.055   6.9404   2.0646   4.8684   1.5531 2.072043 2.583523 
1 1 1  -27   20    7 o   20.966   0.6738  436.225   26.625  477.019   47.052  417.011   32.292   21.621   1.0881   20.311   0.7949 1.310741 1.347542 
1 1 1  -27   20    8 o   20.505   0.6589  420.327   25.417  445.914   44.778  408.164   30.873   20.909   1.0708   20.100   0.7680 0.8089790 1.317701 
1 1 1  -27   20    9 f   19.421   0.6820  382.708   24.777  385.111   43.568  381.559   30.122   19.410   1.1223   19.431   0.7751 -0.2086067E-01 1.363934 
1 1 1  -27   20   10 o   21.131   0.6651  453.201   26.305  454.712   46.178  452.475   32.005   21.099   1.0943   21.164   0.7561 -0.6428146E-01 1.330132 
1 1 1  -27   20   11 o   12.825   0.7623  162.838   18.159  181.897   33.136  154.657   21.709   13.301   1.2456   12.350   0.8789 0.9509544 1.524512 
1 1 1  -27   20   12 o   3.7678   1.0807 -16.0563   12.804   29.774   25.725 -31.1493   14.762   5.4858   1.9109   2.0498   1.0102 3.435977 2.161443 
1 1 1  -27   20   13 o   15.631   0.7104  255.309   20.377  232.632   36.105  265.908   24.684   15.045   1.1999   16.217   0.7611 -1.171236 1.420895 
1 1 1  -27   20   14 o   12.323   0.7227  143.705   17.056  197.860   29.877  117.524   20.774   13.906   1.0743   10.740   0.9671 3.165410 1.445464 
1 1 1  -27   20   15 o   13.508   0.9494  195.105   24.471  212.673   31.276  167.371   39.298   14.402   1.0858   12.613   1.5578 1.789207 1.898858 
1 1 1  -27   20   16 o   20.131   0.6896  399.446   24.678  383.063   28.660  446.422   48.530   19.453   0.7367   20.810   1.1660 -1.357641 1.379218 
1 1 1  -27   20   17 o   13.764   0.7887  182.636   18.700  171.511   21.279  220.375   39.192   12.993   0.8188   14.535   1.3482 -1.541779 1.577353 
1 1 1  -27   20   18 o   11.977   0.9058  152.222   17.449  154.483   19.669  143.869   37.809   12.333   0.7974   11.622   1.6267 0.7112112 1.811630 
1 1 1  -27   20   19 o   8.4919   1.1378   83.676   15.360   88.104   17.408   68.108   32.643   9.2827   0.9377   7.7010   2.0734 1.581648 2.275525 
1 1 1  -27   20   20 o   6.1581   1.2526   30.165   13.948   20.555   15.519   70.539   31.810   4.4774   1.4854   7.8389   2.0172 -3.361524 2.505111 
1 1 1  -27   20   21 o   8.8630   1.1004   85.327   14.409   85.376   15.894   85.104   34.143   9.1407   0.8694   8.5853   2.0218 0.5554018 2.200812 
1 1 1  -27   20   22 o   12.826   0.5592  166.910   14.242  161.501   18.911  173.996   21.646   12.599   0.7505   13.053   0.8292 -0.4536953 1.118381 
1 1 1  -27   20   23 o   13.314   0.5525  178.035   14.589  160.155   19.179  202.586   22.474   12.538   0.7648   14.090   0.7975 -1.552087 1.104989 
1 1 1  -27   20   24 o   12.406   0.5903  157.811   14.561  160.336   19.665  154.747   21.666   12.533   0.7845   12.280   0.8822 0.2533703 1.180576 
1 1 1  -27   20   25 o   10.629   0.6240  115.820   13.247  108.439   18.198  124.138   19.320   10.269   0.8861   10.990   0.8790 -0.7206564 1.248089 
1 1 1  -27   20   26 o   8.4841   0.7099   74.225   11.999   67.158   16.186   82.847   17.878   8.0383   1.0068   8.9299   1.0010 -0.8916492 1.419768 
1 1 1  -27   20   27 o   10.754   0.6149  118.748   13.188  107.334   17.994  131.994   19.384   10.194   0.8826   11.315   0.8566 -1.120983 1.229887 
1 1 1  -27   20   28 o   11.924   0.5907  148.477   13.919  165.444   19.112  129.312   20.312   12.694   0.7528   11.155   0.9104 1.538541 1.181380 
1 1 1  -27   20   29 o   9.4864   0.6688   95.589   12.506  107.068   17.106   82.410   18.329   10.152   0.8425   8.8209   1.0390 1.330949 1.337630 
1 1 1  -27   20   30 o   5.3803   0.9610   33.658   10.652   43.274   14.751   23.180   15.398   6.2260   1.2283   4.5347   1.4784 1.691255 1.922086 
1 1 1  -27   20   31 o   4.4046   0.9308   18.271   10.352   1.1240   13.984   39.060   15.397   2.9749   1.2851   5.8343   1.3468 -2.859428 1.861555 
1 1 1  -27   20   32 o   9.6690   0.6844  102.616   12.697  127.611   17.439   74.418   18.523   11.062   0.7883   8.2762   1.1191 2.785480 1.368805 
1 1 1  -27   20   33 o   9.3533   0.6590   92.743   12.291   86.246   16.629  100.566   18.247   8.9992   0.9239   9.7074   0.9399 -0.7081413 1.317944 
1 1 1  -27   20   34 o   7.7266   0.8297   66.261   12.786   70.629   18.962   62.620   17.315   7.9454   1.1933   7.5078   1.1531 0.4376063 1.659407 
1 1 1  -27   20   35 o   4.2846   1.1313   21.411   13.191   25.537   17.905   16.514   19.506   4.5481   1.5936   4.0212   1.6062 0.5269036 2.262627 
1 1 1  -27   21    1 o   12.419   0.6835  156.674   16.945  162.357   24.882  151.758   23.142   12.624   0.9855   12.214   0.9474 0.4105148 1.366984 
1 1 1  -27   21    2 o   9.4276   0.7551   91.661   14.030  108.898   19.806   74.298   19.878   10.346   0.9572   8.5097   1.1680 1.835785 1.510117 
1 1 1  -27   21    3 o   12.583   0.6316  160.899   15.873  165.540   22.107  155.960   22.805   12.776   0.8652   12.390   0.9203 0.3865242 1.263130 
1 1 1  -27   21    4 o   4.6438   1.0617   21.238   11.695   12.210   16.506   30.341   16.574   3.9684   1.5072   5.3192   1.4955 -1.350833 2.123300 
1 1 1  -27   21    5 o   20.603   0.6901  422.432   26.429  458.560   47.878  406.597   31.696   21.160   1.1313   20.046   0.7906 1.113728 1.380164 
1 1 1  -27   21    6 o   17.835   0.7172  321.875   23.671  330.742   42.675  317.935   28.448   17.947   1.1889   17.723   0.8026 0.2246323 1.434433 
1 1 1  -27   21    7 o   16.408   0.7324  277.715   21.928  267.281   39.832  282.252   26.266   16.115   1.2359   16.702   0.7863 -0.5869846 1.464823 
1 1 1  -27   21    8 o   15.411   0.7118  231.628   20.487  271.891   37.372  214.331   24.495   16.282   1.1476   14.540   0.8423 1.742115 1.423548 
1 1 1  -27   21    9 o   11.153   0.8637  129.704   17.294  124.123   32.174  131.971   20.508   10.909   1.4747   11.397   0.8997 -0.4881687 1.727477 
1 1 1  -27   21   10 o   14.091   0.7495  203.239   19.398  202.795   35.165  203.433   23.256   14.017   1.2544   14.166   0.8208 -0.1487894 1.499076 
1 1 1  -27   21   11 o   13.050   0.7713  176.308   18.322  170.320   33.430  178.879   21.904   12.821   1.3037   13.279   0.8248 -0.4577026 1.542689 
1 1 1  -27   21   12 o   12.624   0.7781  168.178   17.841  152.151   32.066  175.363   21.471   12.102   1.3248   13.146   0.8167 -1.043477 1.556261 
1 1 1  -27   21   13 o   12.886   0.7443  166.042   18.050  182.883   32.022  158.199   21.853   13.304   1.2034   12.468   0.8763 0.8358803 1.488697 
1 1 1  -27   21   14 o   7.2818   1.0994   55.620   14.475   63.901   26.639   52.151   17.243   7.5748   1.7872   6.9889   1.2808 0.5859337 2.198780 
1 1 1  -27   21   15 o   15.815   0.8572  258.567   26.680  256.167   34.726  262.026   41.683   15.774   1.1008   15.856   1.3144 -0.8267498E-01 1.714444 
1 1 1  -27   21   16 o   17.254   0.8308  303.424   28.208  283.671   36.311  333.493   44.798   16.594   1.0941   17.913   1.2505 -1.318300 1.661514 
1 1 1  -27   21   17 o   5.0294   1.3660   20.316   18.677   16.214   23.315   27.662   31.204   4.5700   1.7769   5.4889   2.0753 -0.9189348 2.732096 
1 1 1  -27   21   18 o   13.555   0.8004  184.774   18.894  179.358   21.768  201.319   38.046   13.272   0.8201   13.838   1.3747 -0.5663176 1.600722 
1 1 1  -27   21   19 o   5.4968   1.1938   35.992   14.699   43.682   16.633   8.5588   31.414   6.3343   1.3539   4.6593   1.9666 1.675006 2.387574 
1 1 1  -27   21   20 o   11.861   0.8579  140.883   17.662  134.832   20.262  160.025   36.037   11.474   0.8829   12.247   1.4713 -0.7727356 1.715874 
1 1 1  -27   21   21 o   16.494   0.5217  277.192   17.164  283.316   23.601  270.317   25.007   16.699   0.7067   16.288   0.7676 0.4106293 1.043373 
1 1 1  -27   21   22 o   11.367   0.5882  131.329   13.286  125.053   17.650  139.535   20.181   11.066   0.7975   11.668   0.8648 -0.6019421 1.176375 
1 1 1  -27   21   23 o   10.197   0.6418  107.252   12.931  108.757   17.099  105.241   19.762   10.304   0.8297   10.089   0.9793 0.2149000 1.283569 
1 1 1  -27   21   24 o   8.9290   0.7164   83.366   12.661   87.727   17.044   77.997   18.912   9.2191   0.9244   8.6388   1.0946 0.5803022 1.432712 
1 1 1  -27   21   25 o   13.206   0.5765  179.286   15.117  180.708   20.262  177.501   22.702   13.287   0.7625   13.125   0.8648 0.1616955 1.152947 
1 1 1  -27   21   26 o   5.7428   0.9721   36.861   10.984   35.268   14.865   38.778   16.302   5.6167   1.3417   5.8690   1.4070 -0.2523665 1.944186 
1 1 1  -27   21   27 o   3.8001   0.9053   9.0567   10.113 -10.4315   14.158   29.356   14.450   2.5130   1.1679   5.0872   1.3836 -2.574198 1.810653 
1 1 1  -27   21   28 o   5.0236   0.9595   27.335   10.541   13.959   14.149   44.019   15.802   3.8002   1.4054   6.2470   1.3068 -2.446815 1.919084 
1 1 1  -27   21   29 o   5.6253   0.9290   35.142   10.991   19.442   15.062   53.024   16.075   4.2341   1.4629   7.0165   1.1455 -2.782370 1.858037 
1 1 1  -27   21   30 o   12.869   0.5527  171.991   14.165  172.148   19.191  171.804   20.994   12.897   0.7440   12.840   0.8176 0.5775928E-01 1.105398 
1 1 1  -27   21   31 o   12.950   0.5589  175.570   14.432  183.657   19.990  166.767   20.857   13.288   0.7522   12.612   0.8269 0.6763535 1.117795 
1 1 1  -27   21   32 o   5.3304   0.9931   33.606   10.721   30.164   14.522   37.731   15.896   5.0361   1.3942   5.6247   1.4145 -0.5885801 1.986112 
1 1 1  -27   21   33 o   5.5180   0.9763   36.330   10.749   32.466   14.651   40.835   15.819   5.1932   1.3851   5.8428   1.3764 -0.6496115 1.952664 
1 1 1  -27   21   34 o   2.9046   0.9210  -1.8798   11.086  -6.0408   17.085   1.1460   14.569   2.8600   1.3126   2.9492   1.2923 -0.8915877E-01 1.841962 
1 1 1  -27   22    1 o   8.5461   0.8840   74.953   15.013   82.032   22.862   69.586   19.907   8.8888   1.2860   8.2034   1.2133 0.6854124 1.768070 
1 1 1  -27   22    2 o   3.9246   1.0478   11.211   11.571   18.978   16.635   3.9306   16.104   4.4209   1.5368   3.4283   1.4247 0.9926062 2.095617 
1 1 1  -27   22    3 o   7.9654   1.0524   78.245   15.457   34.361   24.545  107.085   19.898   5.6917   1.8671   10.239   0.9717 -4.547398 2.104809 
1 1 1  -27   22    4 f   12.286   0.7450  160.208   17.432  133.491   27.886  177.347   22.334   11.362   1.2271   13.211   0.8453 -1.848833 1.490097 
1 1 1  -27   22    5 o   8.4349   1.0660   71.768   15.839   86.220   30.622   66.489   18.507   8.8355   1.7941   8.0344   1.1517 0.8011093 2.131973 
1 1 1  -27   22    6 o   9.1603   1.0595   87.604   16.912   93.676   32.282   85.307   19.855   9.2066   1.8177   9.1140   1.0892 0.9262371E-01 2.119099 
1 1 1  -27   22    7 o   3.5121   1.1033  -7.8296   13.068   8.1176   27.372 -12.5375   14.872   4.4552   1.8550   2.5690   1.1950 1.886223 2.206556 
1 1 1  -27   22    8 o   16.148   0.7177  267.913   21.377  264.566   38.354  269.422   25.747   16.000   1.1985   16.296   0.7900 -0.2958488 1.435466 
1 1 1  -27   22    9 o   4.3938   1.0121   17.803   13.268 -34.6064   26.820   34.785   15.267   3.1207   1.4961   5.6670   1.3635 -2.546270 2.024216 
1 1 1  -27   22   10 o   15.981   0.6804  249.566   20.482  295.478   36.780  228.926   24.660   16.952   1.0848   15.009   0.8215 1.942712 1.360759 
1 1 1  -27   22   11 o   6.6560   1.1317   49.728   14.026   41.806   26.917   52.682   16.434   6.1682   1.9493   7.1438   1.1502 -0.9755530 2.263390 
1 1 1  -27   22   12 o   14.256   0.7176  207.678   19.161  210.587   33.645  206.281   23.311   14.267   1.1791   14.244   0.8182 0.2265644E-01 1.435208 
1 1 1  -27   22   13 o   10.548   0.8159  106.511   16.020  139.125   29.897   93.373   18.975   11.552   1.2940   9.5439   0.9941 2.008098 1.631750 
1 1 1  -27   22   14 o   12.903   0.8802  172.678   19.243  172.258   22.033  174.025   39.510   13.004   0.8472   12.801   1.5432 0.2025776 1.760444 
1 1 1  -27   22   15 o   15.198   0.8939  248.827   26.060  280.081   33.973  204.148   40.619   16.502   1.0294   13.894   1.4618 2.608098 1.787877 
1 1 1  -27   22   16 f   5.1233   1.2937   9.1912   18.626 -15.3418   22.965   56.352   31.840   3.2575   1.5047   6.9892   2.1048 -3.731632 2.587319 
1 1 1  -27   22   17 f   6.5039   1.3513   40.598   19.122   21.183   23.597   77.738   32.636   4.8198   1.8085   8.1880   2.0082 -3.368242 2.702525 
1 1 1  -27   22   18 o   4.5178   1.2788   8.7879   17.416  -2.9041   21.689   30.014   29.223   3.5581   1.5674   5.4774   2.0210 -1.919274 2.557566 
1 1 1  -27   22   19 o   9.3423   1.1825  101.458   20.113  113.779   25.217   79.918   33.344   10.424   1.2096   8.2606   2.0322 2.163308 2.364925 
1 1 1  -27   22   20 o   5.1239   1.1185   29.578   12.754   20.218   21.661   34.544   15.779   4.6582   1.7357   5.5896   1.4113 -0.9313674 2.237053 
1 1 1  -27   22   21 o   10.355   0.7895  122.249   14.745   77.716   23.451  151.363   18.962   8.5365   1.3736   12.174   0.7788 -3.637094 1.579006 
1 1 1  -27   22   22 o   6.1409   1.0130   42.092   12.154   41.113   18.334   42.860   16.233   6.0452   1.5185   6.2367   1.3412 -0.1915789 2.025971 
1 1 1  -27   22   23 o   3.8292   1.0772   6.5015   12.301   21.312   20.600  -1.7055   15.335   4.6381   1.6990   3.0203   1.3245 1.617823 2.154318 
1 1 1  -27   22   24 o   9.4714   0.7263   94.148   13.595  111.596   19.419   77.374   19.039   10.371   0.9362   8.5722   1.1105 1.798350 1.452522 
1 1 1  -27   22   25 o   7.7999   0.8533   66.058   12.803   79.099   18.298   53.549   17.921   8.6664   1.0557   6.9334   1.3408 1.732997 1.706555 
1 1 1  -27   22   26 o   4.8304   1.0718   26.075   11.817   34.574   17.083   18.276   16.365   5.4532   1.5131   4.2075   1.5184 1.245639 2.143579 
1 1 1  -27   22   27 o   4.9172   1.0714   27.988   11.557   26.812   17.405   28.914   15.457   4.8314   1.5716   5.0030   1.4565 -0.1716161 2.142726 
1 1 1  -27   22   28 o   4.0626   1.0125   17.119   10.278   13.433   13.985   21.447   15.155   3.7407   1.3945   4.3844   1.4682 -0.6436787 2.024927 
1 1 1  -27   22   29 o   11.173   0.5977  130.569   13.338  128.514   18.323  132.885   19.451   11.091   0.8260   11.255   0.8641 -0.1643267 1.195403 
1 1 1  -27   22   30 o   11.397   0.5956  137.020   13.524  142.443   18.597  130.934   19.703   11.666   0.7970   11.127   0.8853 0.5389805 1.191265 
1 1 1  -27   22   31 o   3.7225   0.9728   12.275   10.133   3.1105   13.800   22.995   14.926   3.0211   1.2903   4.4239   1.4562 -1.402828 1.945627 
1 1 1  -27   22   32 o   4.3008   0.9829   20.246   10.268   9.6555   13.841   33.210   15.313   3.3841   1.3525   5.2175   1.4266 -1.833388 1.965817 
1 1 1  -27   23    1 o   6.3573   1.2551   48.358   16.099   28.486   32.577   54.780   18.518   5.5806   2.1180   7.1341   1.3473 -1.553557 2.510171 
1 1 1  -27   23    2 o   13.054   0.7512  180.802   18.634  155.031   30.242  196.575   23.659   12.215   1.2379   13.893   0.8515 -1.677728 1.502474 
1 1 1  -27   23    3 o   3.5379   1.0188   4.7305   11.964  -9.6186   19.504   13.388   15.150   3.1429   1.4271   3.9329   1.4543 -0.7900591 2.037543 
1 1 1  -27   23    4 o   12.224   0.7773  158.335   17.673  141.208   30.307  167.161   21.755   11.636   1.3023   12.813   0.8490 -1.176762 1.554582 
1 1 1  -27   23    5 o   5.5911   1.2443   34.890   14.932   22.786   29.948   38.895   17.227   5.2166   2.0178   5.9655   1.4565 -0.7489104 2.488592 
1 1 1  -27   23    6 o   5.7958   1.2885   35.240   15.075   37.400   30.810   34.560   17.285   5.9716   2.0906   5.6199   1.5069 0.3516459 2.577079 
1 1 1  -27   23    7 o   12.817   0.7611  154.617   18.313  213.637   33.771  130.033   21.796   14.365   1.1755   11.270   0.9670 3.095695 1.522117 
1 1 1  -27   23    8 o   20.780   0.6794  447.164   26.269  427.502   45.989  456.687   32.004   20.344   1.1303   21.216   0.7543 -0.8710690 1.358831 
1 1 1  -27   23    9 o   22.089   0.6362  477.376   26.815  567.788   46.881  433.415   32.691   23.526   0.9964   20.651   0.7915 2.875340 1.272493 
1 1 1  -27   23   10 o   3.2056   1.0213  -5.5239   12.876 -18.0898   24.794  -0.8831   15.068   3.3406   1.5502   3.0706   1.3302 0.2700100 2.042697 
1 1 1  -27   23   11 o   9.5333   0.9782   99.667   15.708   90.249   30.043  103.210   18.428   9.0214   1.7280   10.045   0.9172 -1.023960 1.956348 
1 1 1  -27   23   12 o   10.470   0.8290  111.642   16.283  120.287   28.883  107.614   19.715   10.698   1.3499   10.242   0.9625 0.4563026 1.657910 
1 1 1  -27   23   13 o   12.061   0.9723  161.354   19.627  169.344   22.713  137.791   39.004   12.867   0.8826   11.255   1.7328 1.612825 1.944605 
1 1 1  -27   23   14 o   6.0546   1.1968   45.883   15.372   54.948   17.571   16.301   31.741   7.1451   1.2764   4.9641   2.0249 2.181064 2.393607 
1 1 1  -27   23   15 o   3.7233   1.1420   2.3705   14.343   6.3618   16.419 -10.4878   29.469   3.5577   1.4544   3.8888   1.7612 -0.3311141 2.284048 
1 1 1  -27   23   16 o   4.8231   1.1908   24.822   14.482   32.397   16.323  -3.1851   31.386   5.4139   1.4698   4.2323   1.8739 1.181591 2.381507 
1 1 1  -27   23   17 o   11.979   0.8280  143.509   17.658  136.161   20.505  164.600   34.737   11.520   0.8900   12.437   1.3965 -0.9175501 1.655948 
1 1 1  -27   23   18 o   6.0019   1.2138   44.084   14.884   49.972   16.889   23.604   31.498   6.7819   1.2923   5.2219   2.0551 1.559948 2.427678 
1 1 1  -27   23   19 o   5.7239   0.9963   36.165   11.384   42.767   16.552   30.238   15.683   6.2280   1.3664   5.2199   1.4503 1.008078 1.992557 
1 1 1  -27   23   20 o   3.7648   0.9705   11.185   10.277   21.417   14.255   0.1109   14.830   4.4641   1.4194   3.0655   1.3238 1.398592 1.940963 
1 1 1  -27   23   21 o   8.2051   0.8222   71.520   13.231   67.705   20.464   74.260   17.342   7.9694   1.2839   8.4409   1.0273 -0.4714465 1.644321 
1 1 1  -27   23   22 o   3.1470   0.8782  -4.4601   10.693 -36.2534   16.545   18.346   14.013   2.1093   1.0450   4.1847   1.4118 -2.075341 1.756460 
1 1 1  -27   23   23 o   4.6370   1.1357   21.419   12.356   30.355   21.169   16.802   15.218   5.1809   1.7353   4.0931   1.4657 1.087857 2.271425 
1 1 1  -27   23   24 f   6.5006   1.0531   50.092   13.353   39.990   22.145   55.863   16.737   5.7799   1.7586   7.2213   1.1589 -1.441449 2.106143 
1 1 1  -27   23   25 f   7.7552   0.9738   68.765   14.086   62.001   22.883   72.891   17.874   7.2432   1.6202   8.2672   1.0810 -1.024077 1.947692 
1 1 1  -27   23   26 o   2.7905   0.9163 -10.2468   11.889 -13.6013   19.745  -8.3391   14.891   2.9293   1.3674   2.6516   1.2201 0.2777581 1.832568 
1 1 1  -27   23   27 o   8.6435   0.9382   87.775   14.631   68.467   23.709   99.649   18.593   7.5798   1.6135   9.7072   0.9577 -2.127436 1.876303 
1 1 1  -27   23   28 o   3.2671   1.0177   0.5179   12.095   3.2975   21.505  -0.7682   14.629   3.6139   1.5771   2.9203   1.2868 0.6936140 2.035461 
1 1 1  -27   23   29 o   18.648   0.6121  355.476   22.093  415.706   37.165  322.558   27.475   19.737   0.9415   17.558   0.7824 2.179787 1.224165 
1 1 1  -27   23   30 o   3.8060   1.0695   13.379   12.305   2.4833   22.099   18.275   14.814   3.5656   1.5758   4.0464   1.4464 -0.4808261 2.139007 
1 1 1  -27   23   31 o   9.6349   0.6857  101.294   13.099  113.210   18.297   88.769   18.760   10.279   0.8900   8.9907   1.0433 1.288439 1.371346 
1 1 1  -27   24    1 o   15.837   0.7954  262.563   23.451  253.738   41.057  266.837   28.570   15.528   1.3220   16.147   0.8847 -0.6190653 1.590742 
1 1 1  -27   24    2 o   15.161   0.6758  227.273   19.900  273.343   33.289  201.653   24.824   16.283   1.0222   14.039   0.8841 2.244206 1.351503 
1 1 1  -27   24    3 o   8.7736   1.0213   94.448   15.644   46.549   24.600  126.973   20.271   6.4136   1.8286   11.134   0.9103 -4.719952 2.042664 
1 1 1  -27   24    4 o   9.1441   0.9311   85.076   15.911   95.858   28.685   80.285   19.123   9.4785   1.5132   8.8097   1.0853 0.6687574 1.862176 
1 1 1  -27   24    5 o   12.105   0.8975  163.562   18.813  131.046   34.960  176.817   22.321   11.050   1.5819   13.159   0.8481 -2.109544 1.794934 
1 1 1  -27   24    6 o   15.233   0.7348  235.807   20.688  249.003   37.571  230.064   24.783   15.447   1.2161   15.018   0.8251 0.4289713 1.469607 
1 1 1  -27   24    7 o   10.138   0.9015   98.623   16.737  131.615   32.307   86.520   19.567   11.129   1.4515   9.1473   1.0695 1.981709 1.802953 
1 1 1  -27   24    8 o   2.9328   0.9800 -14.7373   12.782 -23.4220   26.556 -12.1186   14.582   3.3283   1.5639   2.5374   1.1813 0.7909560 1.959923 
1 1 1  -27   24    9 o   5.8283   1.0443   43.560   13.725   3.7587   26.795   57.718   15.981   4.1891   1.7938   7.4675   1.0700 -3.278489 2.088694 
1 1 1  -27   24   10 o   19.564   0.6419  379.745   23.928  434.795   41.692  352.707   29.219   20.525   1.0156   18.603   0.7853 1.922297 1.283834 
1 1 1  -27   24   11 o   6.3611   1.1632   38.267   14.137   68.748   26.636   26.312   16.681   7.7926   1.7517   4.9296   1.5310 2.862903 2.326472 
1 1 1  -27   24   12 o   3.4064   1.1205 -17.1951   18.015  -9.6294   22.118 -32.1066   31.052   3.3503   1.5207   3.4626   1.6460 -0.1123543 2.240949 
1 1 1  -27   24   13 o   4.4669   1.1661   18.559   14.716   28.543   16.551 -19.1277   32.155   5.0994   1.5134   3.8345   1.7744 1.264915 2.332187 
1 1 1  -27   24   14 o   13.173   0.8076  164.045   19.130  144.672   22.095  222.061   38.235   11.858   0.9316   14.488   1.3195 -2.630097 1.615278 
1 1 1  -27   24   15 o   12.372   0.8476  159.499   18.378  158.331   21.377  162.808   35.982   12.426   0.8602   12.317   1.4607 0.1094637 1.695135 
1 1 1  -27   24   16 o   10.036   0.9595  101.538   16.945   95.432   19.527  120.150   34.092   9.5935   1.0177   10.478   1.6268 -0.8848448 1.918931 
1 1 1  -27   24   17 o   14.041   0.7884  207.371   18.959  208.602   21.871  203.650   38.029   14.289   0.7653   13.793   1.3786 0.4958372 1.576769 
1 1 1  -27   24   18 o   7.8669   1.1191   61.667   15.039   53.500   17.176   88.490   31.129   7.0068   1.2726   8.7270   1.8414 -1.720200 2.238298 
1 1 1  -27   24   19 o   16.789   0.5227  288.396   17.536  296.842   24.577  279.637   25.028   17.048   0.7208   16.529   0.7571 0.5192490 1.045355 
1 1 1  -27   24   20 o   10.567   0.6151  115.749   12.940  120.683   17.733  110.129   18.925   10.828   0.8188   10.307   0.9181 0.5218878 1.230189 
1 1 1  -27   24   21 o   6.6282   0.8474   47.163   10.827   34.438   14.608   62.672   16.127   5.5375   1.3347   7.7188   1.0446 -2.181328 1.694872 
1 1 1  -27   24   22 o   4.6648   0.9950   23.879   10.207   17.491   13.748   31.722   15.234   4.0666   1.3980   5.2630   1.4162 -1.196385 1.989996 
1 1 1  -27   24   23 o   6.3532   0.9538   45.444   11.754   55.104   17.347   37.245   15.981   7.0199   1.2829   5.6866   1.4117 1.333267 1.907514 
1 1 1  -27   24   24 o   6.7058   0.9087   51.015   11.783   39.263   17.055   61.746   16.297   5.8050   1.4680   7.6067   1.0713 -1.801728 1.817347 
1 1 1  -27   24   25 o   6.7491   0.9216   51.722   12.080   42.461   17.500   60.151   16.695   6.0240   1.4663   7.4741   1.1168 -1.450064 1.843200 
1 1 1  -27   24   26 o   9.4313   0.7051   94.858   13.299   96.172   18.959   93.586   18.661   9.4949   0.9984   9.3678   0.9960 0.1271610 1.410236 
1 1 1  -27   24   27 o   10.688   0.6592  121.561   14.091  120.882   19.898  122.245   19.959   10.657   0.9335   10.719   0.9310 -0.6165314E-01 1.318411 
1 1 1  -27   24   28 o   2.8426   0.9253  -7.2268   11.962 -18.0471   20.668  -1.7761   14.669   2.8281   1.3440   2.8570   1.2722 -0.2885580E-01 1.850589 
1 1 1  -27   24   29 o   5.1156   1.0526   34.869   12.704   13.467   22.040   45.517   15.546   3.9959   1.6642   6.2353   1.2892 -2.239316 2.105130 
1 1 1  -27   24   30 f   4.7197   1.0053   28.889   12.637  -1.5634   22.105   43.673   15.402   3.3740   1.5269   6.0655   1.3081 -2.691540 2.010618 
1 1 1  -27   25    1 o   4.8116   1.3871   15.450   21.179   23.345   26.456   1.3608   35.342   5.0265   1.9084   4.5968   2.0135 0.4296527 2.774217 
1 1 1  -27   25    2 o   12.131   0.9897  149.695   23.260  130.376   28.865  185.470   39.281   11.115   1.2985   13.146   1.4940 -2.030956 1.979431 
1 1 1  -27   25    3 o   5.1020   1.1824   23.843   15.614   3.1300   21.548   46.744   22.657   3.7880   1.6150   6.4160   1.7274 -2.627987 2.364708 
1 1 1  -27   25    4 o   14.797   0.7890  223.194   22.633  246.708   37.587  209.819   28.349   15.336   1.2255   14.257   0.9942 1.078782 1.578020 
1 1 1  -27   25    5 o   5.5873   1.3157   34.735   17.712   21.138   28.964   42.858   22.386   5.0248   1.9729   6.1498   1.7412 -1.124990 2.631397 
1 1 1  -27   25    6 o   4.4992   1.2636   8.6816   17.174   31.482   28.384  -4.4848   21.570   5.5157   1.9983   3.4828   1.5472 2.032886 2.527255 
1 1 1  -27   25    7 o   5.3037   1.1046   10.073   13.678   70.376   27.842  -9.1121   15.704   7.8434   1.8114   2.7639   1.2648 5.079572 2.209256 
1 1 1  -27   25    8 o   28.461   0.6643  822.774   35.708  867.632   62.262  800.789   43.589   28.904   1.0770   28.018   0.7779 0.8861561 1.328564 
1 1 1  -27   25    9 o   12.242   0.7975  155.923   17.476  156.974   33.040  155.515   20.593   12.157   1.3588   12.327   0.8353 -0.1694450 1.595043 
1 1 1  -27   25   10 o   11.865   0.7910  144.987   17.224  151.425   31.547  142.252   20.559   11.955   1.3194   11.775   0.8730 0.1806059 1.582056 
1 1 1  -27   25   11 o   11.386   1.0249  134.997   22.887  118.957   29.097  161.026   37.066   10.563   1.3773   12.208   1.5180 -1.645561 2.049752 
1 1 1  -27   25   12 o   5.0155   1.3106   21.701   15.132   17.926   17.204   34.604   31.807   4.3073   1.5565   5.7238   2.1090 -1.416449 2.621183 
1 1 1  -27   25   13 o   4.3422   1.1242   15.992   15.030   30.578   17.145 -32.4236   31.237   5.2388   1.5365   3.4456   1.6416 1.793199 2.248492 
1 1 1  -27   25   14 f   6.1404   1.2976   41.327   15.402   39.498   17.603   47.298   31.811   5.9313   1.4868   6.3495   2.1272 -0.4181666 2.595256 
1 1 1  -27   25   15 o   7.1369   1.2067   62.255   15.474   66.953   17.607   46.318   32.428   7.9940   1.1013   6.2797   2.1475 1.714274 2.413420 
1 1 1  -27   25   16 o   6.8504   1.1847   59.976   15.469   68.008   17.747   34.581   31.555   8.0484   1.1025   5.6524   2.0972 2.395969 2.369332 
1 1 1  -27   25   17 o   5.8775   1.2888   34.842   14.332   30.118   16.102   52.850   31.436   5.1699   1.4813   6.5851   2.1094 -1.415232 2.577509 
1 1 1  -27   25   18 o   7.4339   0.8215   60.041   11.712   49.003   16.750   70.600   16.383   6.6509   1.3059   8.2169   0.9969 -1.566078 1.642903 
1 1 1  -27   25   19 o   4.7789   1.0095   25.868   10.566   20.247   15.431   30.829   14.499   4.3423   1.4814   5.2156   1.3716 -0.8732953 2.018916 
1 1 1  -27   25   20 o   7.9051   0.7274   66.427   11.432   70.404   15.692   61.928   16.689   8.1872   0.9583   7.6231   1.0947 0.5641170 1.454860 
1 1 1  -27   25   21 o   5.7124   0.8976   37.944   10.334   49.402   13.926   23.902   15.416   6.8289   1.0196   4.5959   1.4777 2.233013 1.795297 
1 1 1  -27   25   22 o   3.4867   0.9445   8.9281   9.8355   17.676   13.613  -0.6243   14.226   4.0566   1.3914   2.9169   1.2775 1.139728 1.888922 
1 1 1  -27   25   23 o   12.642   0.5759  167.202   14.466  185.251   20.247  148.381   20.676   13.377   0.7568   11.908   0.8682 1.468863 1.151716 
1 1 1  -27   25   24 o   9.4468   0.6851   94.359   12.869  109.142   18.832   81.407   17.626   10.161   0.9266   8.7322   1.0093 1.429325 1.370123 
1 1 1  -27   25   25 o   3.5728   0.9945   8.8551   10.843   19.198   16.121   0.3118   14.651   4.1800   1.5073   2.9656   1.2978 1.214397 1.988992 
1 1 1  -27   25   26 o   7.4366   0.8362   61.186   12.421   62.578   18.091   59.944   17.084   7.5022   1.2057   7.3709   1.1589 0.1312962 1.672318 
1 1 1  -27   25   27 o   6.5914   0.9315   50.965   11.994   40.596   17.171   60.843   16.760   5.7646   1.4813   7.4182   1.1296 -1.653609 1.862901 
1 1 1  -27   25   28 o   6.1372   1.0060   45.851   12.099   45.316   17.543   46.337   16.708   6.0708   1.4623   6.2035   1.3820 -0.1327009 2.012013 
1 1 1  -27   26    1 o   5.8783   1.4364   38.022   19.987   34.533   25.125   44.035   32.983   5.5694   1.8903   6.1872   2.1632 -0.6178370 2.872790 
1 1 1  -27   26    2 o   4.3147   1.2497   12.570   16.164   17.260   18.547  -2.2485   32.967   4.3160   1.6065   4.3135   1.9146 0.2560139E-02 2.499327 
1 1 1  -27   26    3 o   11.036   1.0578  129.417   21.700  125.135   26.132  138.927   38.948   10.899   1.1988   11.173   1.7430 -0.2735786 2.115501 
1 1 1  -27   26    4 o   11.306   1.1998  146.263   25.456  164.833   33.659  121.446   38.911   12.423   1.3547   10.189   1.9807 2.233517 2.399696 
1 1 1  -27   26    5 o   5.0558   1.4275   21.155   21.774   24.284   28.943   17.074   33.051   5.1274   1.9836   4.9842   2.0535 0.1431346 2.855050 
1 1 1  -27   26    6 o   4.2595   1.2628 -10.9147   20.263 -41.9098   26.471   32.945   31.489   2.9018   1.4137   5.6172   2.0928 -2.715466 2.525575 
1 1 1  -27   26    7 o   13.142   0.9921  183.750   25.892  171.527   34.246  200.062   39.560   12.669   1.3515   13.615   1.4528 -0.9454794 1.984284 
1 1 1  -27   26    8 o   13.152   0.9618  184.384   25.133  178.631   33.484  191.809   38.037   12.961   1.2918   13.344   1.4253 -0.3833590 1.923547 
1 1 1  -27   26    9 o   13.853   0.9517  199.376   25.783  150.282   33.735  268.336   39.982   11.802   1.4291   15.903   1.2571 -4.100576 1.903330 
1 1 1  -27   26   10 o   12.863   1.0079  186.462   24.452  214.476   31.660  145.052   38.492   14.304   1.1067   11.422   1.6849 2.881861 2.015878 
1 1 1  -27   26   11 o   3.8167   1.1863   0.5025   14.453  -1.1395   16.256   6.6984   31.578   3.1321   1.3689   4.5013   1.9378 -1.369240 2.372572 
1 1 1  -27   26   12 o   5.3722   1.2621   32.779   14.928   35.373   17.040   24.217   30.956   5.5932   1.4947   5.1513   2.0342 0.4418235 2.524297 
1 1 1  -27   26   13 f   14.690   0.7878  226.297   20.157  225.392   23.396  228.906   39.710   14.817   0.7895   14.562   1.3634 0.2547655 1.575526 
1 1 1  -27   26   14 o   4.5240   1.2221   8.4741   13.913  -1.3799   15.811   42.284   29.288   3.0673   1.3451   5.9807   2.0409 -2.913367 2.444267 
1 1 1  -27   26   15 o   11.245   0.9549  143.003   17.986  149.104   20.821  125.068   35.699   12.000   0.8676   10.491   1.7015 1.509137 1.909872 
1 1 1  -27   26   16 f   6.1802   1.1986   48.577   14.730   53.735   16.860   31.946   30.275   6.9734   1.2551   5.3870   2.0425 1.586413 2.397244 
1 1 1  -27   26   17 o   5.1856   0.9868   30.509   10.861   41.714   15.585   19.926   15.146   6.0797   1.3196   4.2915   1.4676 1.788192 1.973631 
1 1 1  -27   26   18 o   8.9437   0.6805   84.252   12.157   88.753   17.181   79.741   17.203   9.1959   0.9342   8.6915   0.9897 0.5044298 1.360929 
1 1 1  -27   26   19 f   8.7187   0.7076   80.868   12.161   96.815   17.330   65.396   17.070   9.6159   0.9011   7.8215   1.0912 1.794362 1.415164 
1 1 1  -27   26   20 o   6.5031   0.8555   46.915   10.689   29.202   14.610   67.313   15.679   5.0289   1.4007   7.9773   0.9827 -2.948400 1.711044 
1 1 1  -27   26   21 o   4.5817   1.0129   24.004   10.242   23.441   13.590   24.745   15.582   4.5269   1.3777   4.6365   1.4851 -0.1095681 2.025743 
1 1 1  -27   26   22 o   9.1829   0.6912   91.167   12.342  113.648   17.391   68.356   17.518   10.418   0.8347   7.9478   1.1021 2.470191 1.382467 
1 1 1  -27   26   23 o   8.5849   0.7087   79.662   12.010   93.065   16.946   66.135   17.024   9.3705   0.9042   7.7992   1.0914 1.571282 1.417316 
1 1 1  -27   26   24 o   2.6868   0.8599  -9.5889   10.244   5.3063   15.658 -20.7348   13.545   3.2846   1.3875   2.0890   1.0163 1.195584 1.719852 
1 1 1  -27   26   25 o   5.6505   1.0007   37.832   11.392   48.199   16.985   29.356   15.358   6.3805   1.3718   4.9204   1.4573 1.460054 2.001433 
1 1 1  -27   26   26 o   3.9622   1.0362   16.940   10.876   21.625   16.342   13.216   14.571   4.2770   1.5202   3.6473   1.4084 0.6296470 2.072390 
1 1 1  -27   27    1 o   10.079   1.0030  116.429   18.369   74.263   26.540  155.206   25.450   7.9941   1.7116   12.163   1.0462 -4.169224 2.006000 
1 1 1  -27   27    2 o   9.7226   0.9021  101.436   17.519   96.931   24.967  105.805   24.588   9.4891   1.3155   9.9561   1.2348 -0.4669933 1.804288 
1 1 1  -27   27    3 o   12.953   0.7584  176.773   19.554  169.296   28.673  183.273   26.734   12.661   1.1324   13.245   1.0092 -0.5849705 1.516836 
1 1 1  -27   27    4 o   15.277   0.7849  248.161   22.886  237.595   37.987  254.181   28.674   14.894   1.2752   15.659   0.9156 -0.7646198 1.569849 
1 1 1  -27   27    5 o   12.064   0.9159  163.678   20.236  133.519   34.373  179.676   25.034   10.982   1.5649   13.146   0.9521 -2.164171 1.831805 
1 1 1  -27   27    6 o   10.585   1.1863  128.281   23.974  136.235   31.736  117.709   36.586   11.188   1.4184   9.9826   1.9019 1.205048 2.372589 
1 1 1  -27   27    7 o   3.5857   1.1677 -13.4309   18.937 -17.3078   24.558  -7.7450   29.741   3.2682   1.5254   3.9031   1.7683 -0.6348944 2.335307 
1 1 1  -27   27    8 o   5.3357   1.2064   25.054   19.542   61.471   25.364 -28.1393   30.654   7.2192   1.7703   3.4522   1.6395 3.766961 2.412818 
1 1 1  -27   27    9 o   7.2546   1.2441   50.130   16.187   36.035   18.542   95.285   33.187   5.5933   1.5851   8.9159   1.9180 -3.322605 2.488227 
1 1 1  -27   27   10 o   12.351   0.8768  164.286   18.901  165.099   22.042  162.027   36.743   12.622   0.8732   12.081   1.5207 0.5411625 1.753584 
1 1 1  -27   27   11 o   10.197   1.0831  124.702   17.653  133.045   20.501  100.771   34.721   11.306   0.9066   9.0877   1.9674 2.218350 2.166202 
1 1 1  -27   27   12 o   14.051   0.8596  221.433   20.372  231.037   23.645  193.760   40.137   14.958   0.7903   13.144   1.5268 1.814161 1.719217 
1 1 1  -27   27   13 o   8.6443   1.0734   79.431   16.036   73.100   18.554   98.128   31.884   8.2711   1.1216   9.0174   1.8305 -0.7462807 2.146762 
1 1 1  -27   27   14 o   3.0803   1.0026  -8.0300   13.548  -0.1837   15.553 -32.7112   27.584   3.0660   1.3395   3.0946   1.4922 -0.2863789E-01 2.005224 
1 1 1  -27   27   15 o   4.3843   1.2242   10.261   13.731   2.7192   15.534   37.219   29.368   3.2033   1.3686   5.5653   2.0301 -2.362029 2.448352 
1 1 1  -27   27   16 o   12.063   0.6278  150.711   15.072  134.846   20.212  170.584   22.622   11.353   0.8902   12.772   0.8856 -1.418991 1.255658 
1 1 1  -27   27   17 o   7.9504   0.8183   67.147   12.904   58.270   17.044   79.067   19.752   7.3433   1.1605   8.5575   1.1541 -1.214165 1.636673 
1 1 1  -27   27   18 o   12.682   0.5695  167.521   14.417  178.878   20.369  156.120   20.408   13.131   0.7756   12.233   0.8342 0.8982353 1.139026 
1 1 1  -27   27   19 o   4.1076   0.9982   18.516   9.9590   20.579   13.717   16.217   14.482   4.2707   1.3955   3.9445   1.4276 0.3261693 1.996419 
1 1 1  -27   27   20 o   12.810   0.5592  174.094   14.065  199.872   19.281  144.778   20.562   13.903   0.6934   11.718   0.8774 2.185563 1.118311 
1 1 1  -27   27   21 o   6.9813   0.8044   54.037   10.863   54.353   14.456   53.626   16.467   7.1017   1.0177   6.8609   1.2459 0.2407980 1.608768 
1 1 1  -27   27   22 o   4.5330   0.9670   23.381   10.346   10.753   14.617   36.061   14.647   3.5299   1.3965   5.5361   1.3378 -2.006207 1.933915 
1 1 1  -27   27   23 o   4.7638   1.0386   27.521   10.899   29.503   15.438   25.552   15.389   4.9241   1.4617   4.6035   1.4760 0.3206253 2.077286 
1 1 1  -27   27   24 o   6.2060   0.9135   45.849   11.517   70.967   16.674   22.934   15.926   8.0442   1.0364   4.3678   1.5045 3.676379 1.826952 
1 1 1  -27   28    1 o   7.2138   1.1364   61.290   15.990   55.966   22.347   66.874   22.888   6.8558   1.6498   7.5718   1.5632 -0.7159529 2.272743 
1 1 1  -27   28    2 o   8.4896   1.0450   83.997   16.747   57.319   23.931  109.601   23.444   6.8860   1.7376   10.093   1.1614 -3.207237 2.089997 
1 1 1  -27   28    3 o   7.9311   1.0242   71.519   15.770   75.978   21.494   66.320   23.211   8.3375   1.2890   7.5247   1.5920 0.8128147 2.048389 
1 1 1  -27   28    4 o   4.8863   1.2868   23.024   16.475   38.225   27.441   14.457   20.601   5.6227   1.9727   4.1498   1.6528 1.472961 2.573613 
1 1 1  -27   28    5 o   14.835   0.7785  237.581   21.729  226.182   36.996  243.584   26.848   14.390   1.2855   15.281   0.8785 -0.8915081 1.556989 
1 1 1  -27   28    6 o   15.642   0.7480  261.827   22.140  253.639   37.487  266.213   27.436   15.295   1.2255   15.989   0.8579 -0.6943130 1.495926 
1 1 1  -27   28    7 o   9.3317   1.2435   99.734   22.436   75.369   29.122  135.319   35.193   7.8073   1.8861   10.856   1.6209 -3.048860 2.486930 
1 1 1  -27   28    8 o   9.1435   1.1852  111.613   17.576  126.136   20.473   70.913   34.273   10.963   0.9337   7.3239   2.1788 3.639123 2.370460 
1 1 1  -27   28    9 o   14.337   0.7779  211.389   20.140  200.605   23.624  240.085   38.535   13.879   0.8510   14.795   1.3023 -0.9154797 1.555708 
1 1 1  -27   28   10 o   5.6134   1.2136   40.258   15.026   46.172   17.324   22.299   30.189   6.3455   1.4024   4.8813   1.9810 1.464190 2.427147 
1 1 1  -27   28   11 o   11.709   0.8512  141.578   18.016  132.477   21.099  166.080   34.618   11.225   0.9398   12.193   1.4196 -0.9676723 1.702472 
1 1 1  -27   28   12 o   14.988   0.7604  229.355   20.338  216.931   23.660  264.509   39.799   14.446   0.8189   15.530   1.2814 -1.083788 1.520713 
1 1 1  -27   28   13 o   18.186   0.7364  358.934   23.686  368.013   27.970  335.918   44.536   18.875   0.7409   17.496   1.2727 1.378504 1.472701 
1 1 1  -27   28   14 o   4.6303   1.0943   25.810   13.723   36.477   15.502 -12.8377   29.506   5.6138   1.3884   3.6467   1.6919 1.967067 2.188649 
1 1 1  -27   28   15 o   11.476   0.8959  146.969   17.291  148.986   19.901  140.755   34.931   11.943   0.8331   11.009   1.5864 0.9337807 1.791883 
1 1 1  -27   28   16 o   5.0372   1.1003   33.231   13.604   42.707   15.584   2.8875   27.887   6.0971   1.3165   3.9773   1.7634 2.119843 2.200610 
1 1 1  -27   28   17 o   11.575   0.8417  140.771   16.588  134.705   18.907  161.048   34.566   11.328   0.8345   11.822   1.4620 -0.4932499 1.683390 
1 1 1  -27   28   18 f   9.2872   1.1258  116.198   15.903  127.792   18.193   78.641   32.743   11.028   0.8249   7.5468   2.0951 3.480844 2.251608 
1 1 1  -27   28   19 o   5.0239   1.1895   20.040   12.166   10.817   13.552   58.354   27.621   3.4772   1.3539   6.5706   1.9562 -3.093379 2.379088 
1 1 1  -27   28   20 o   4.4038   1.0494   24.536   11.963   31.672   13.301  -5.6880   27.372   5.1984   1.2863   3.6093   1.6583 1.589052 2.098704 
1 1 1  -27   28   21 o   3.2460   0.9566   4.3206   10.891   14.144   15.216  -5.9986   15.596   3.7458   1.4413   2.7462   1.2581 0.9995832 1.913118 
1 1 1  -27   28   22 o   7.8480   0.8380   70.118   12.746   60.609   17.906   79.883   18.146   7.1897   1.2928   8.5062   1.0666 -1.316555 1.676022 
1 1 1  -27   29    1 o   3.0104   0.9738  -7.5907   13.111  -3.3531   16.955 -13.8935   20.678   3.0328   1.3578   2.9880   1.3963 0.4483771E-01 1.947618 
1 1 1  -27   29    2 o   4.4008   1.1245   19.584   13.822   31.673   18.386   3.8721   20.961   5.1642   1.6079   3.6373   1.5723 1.526849 2.248912 
1 1 1  -27   29    3 o   4.4185   1.0573   11.138   14.460 -21.0918   20.243   44.715   20.662   2.7586   1.3163   6.0785   1.6550 -3.319840 2.114655 
1 1 1  -27   29    4 f   3.2587   1.0355  -7.1094   14.969 -32.1243   25.205   6.5212   18.605   2.9131   1.4099   3.6043   1.5169 -0.6911967 2.070983 
1 1 1  -27   29    5 o   6.9120   1.2319   59.035   16.663   56.017   27.778   60.732   20.826   6.6046   1.9608   7.2194   1.4917 -0.6147895 2.463701 
1 1 1  -27   29    6 o   7.8100   1.2485   82.636   21.405  119.188   27.950   30.791   33.287   10.350   1.3503   5.2702   2.1004 5.079703 2.496965 
1 1 1  -27   29    7 o   4.6517   1.2565   22.580   15.022   23.469   17.265   19.811   30.477   4.5588   1.5667   4.7446   1.9649 -0.1858301 2.513009 
1 1 1  -27   29    8 o   4.2862   1.1157   18.048   14.748   31.414   16.998 -22.6589   29.664   5.1549   1.5346   3.4176   1.6200 1.737366 2.231468 
1 1 1  -27   29    9 o   8.4612   1.0631   75.284   15.900   65.743   18.504  102.208   31.084   7.7629   1.1918   9.1595   1.7608 -1.396521 2.126195 
1 1 1  -27   29   10 o   3.7772   1.0831   9.0291   14.063   20.644   16.153 -27.3383   28.584   4.3185   1.5136   3.2359   1.5495 1.082538 2.166118 
1 1 1  -27   29   11 o   4.5360   1.2500   16.733   14.577   10.175   16.836   36.374   29.134   3.6610   1.4816   5.4109   2.0136 -1.749879 2.499950 
1 1 1  -27   29   12 o   13.210   0.7818  176.023   18.697  159.225   21.790  222.906   36.403   12.286   0.8868   14.134   1.2877 -1.848720 1.563546 
1 1 1  -27   29   13 o   5.8682   1.1723   46.786   14.495   53.086   16.591   26.474   29.791   6.8281   1.2614   4.9082   1.9763 1.919913 2.344518 
1 1 1  -27   29   14 f   3.7450   0.9827   5.2091   11.598 -14.0369   15.379   30.586   17.659   2.4754   1.1714   5.0146   1.5782 -2.539214 1.965451 
1 1 1  -27   29   15 o   7.8851   0.8586   70.624   12.919   76.112   17.186   63.495   19.588   8.3949   1.0236   7.3753   1.3787 1.019588 1.717121 
1 1 1  -27   29   16 o   3.1300   0.9337   0.9596   10.521  -9.2247   14.188   13.401   15.682   2.5093   1.1672   3.7508   1.4576 -1.241516 1.867324 
1 1 1  -27   29   17 o   6.2921   1.0004   47.297   12.268   48.347   17.890   46.365   16.855   6.3388   1.4435   6.2454   1.3856 0.9345961E-01 2.000870 
1 1 1  -27   29   18 o   5.4933   1.1938   41.707   14.974   48.188   17.604   24.748   28.478   6.3125   1.4278   4.6741   1.9136 1.638374 2.387586 
1 1 1  -27   29   19 o   5.1124   1.1825   34.391   13.414   36.489   15.310   27.462   27.826   5.4772   1.3941   4.7476   1.9105 0.7296429 2.365080 
1 1 1  -27   30    1 o   3.8886   1.0992   12.729   13.317   19.930   18.189   4.4099   19.551   4.2677   1.5905   3.5095   1.5178 0.7582383 2.198465 
1 1 1  -27   30    2 o   4.2471   1.1603   18.277   13.960   14.145   18.699   23.481   20.983   3.9438   1.5734   4.5504   1.7058 -0.6066170 2.320688 
1 1 1  -27   30    3 o   4.3045   1.1797   19.102   14.888   9.8275   23.235   25.562   19.392   3.9517   1.6807   4.6573   1.6560 -0.7055490 2.359428 
1 1 1  -27   30    4 o   6.2334   1.2027   52.292   15.897   34.709   27.609   61.012   19.443   5.2440   1.9585   7.2227   1.3965 -1.978688 2.405385 
1 1 1  -27   30    5 o   4.7500   1.3485   22.858   19.405   14.642   25.301   34.596   30.241   4.2470   1.7771   5.2530   2.0289 -1.006024 2.697088 
1 1 1  -27   30    6 o   4.9489   1.2320   30.891   15.557   36.946   18.177   14.311   30.078   5.4854   1.5744   4.4125   1.8953 1.072821 2.463906 
1 1 1  -27   30    7 o   3.5781   1.1249   2.2729   14.407   2.3148   16.672   2.1493   28.629   3.2165   1.3963   3.9396   1.7640 -0.7230608 2.249753 
1 1 1  -27   30    8 o   5.0766   1.2523   32.017   14.929   33.617   17.287   27.322   29.611   5.2472   1.5440   4.9059   1.9721 0.3412309 2.504570 
1 1 1  -27   30    9 o   10.269   0.9496  116.345   17.250  112.127   20.118  128.060   33.527   10.217   0.9845   10.322   1.6241 -0.1054115 1.899172 
1 1 1  -27   30   10 o   7.9579   1.1589   78.941   15.930   80.786   18.516   73.688   31.249   8.6110   1.0752   7.3048   2.0534 1.306163 2.317879 
1 1 1  -27   30   11 o   10.586   1.0385  138.805   17.551  147.883   20.471  113.611   34.103   11.816   0.8662   9.3556   1.8877 2.460751 2.076954 
1 1 1  -27   30   12 o   3.4859   1.0873   2.7039   14.543   8.6144   17.284 -11.6312   26.917   3.5490   1.4755   3.4227   1.5973 0.1263573 2.174506 
1 1 1  -27   30   13 o   8.8919   0.8101   87.674   14.393   85.864   19.858   89.676   20.890   8.8094   1.1271   8.9743   1.1639 -0.1648722 1.620155 
1 1 1  -27   30   14 o   11.324   0.6906  139.266   15.586  148.068   21.738  129.952   22.360   11.737   0.9261   10.910   1.0247 0.8263607 1.381167 
1 1 1  -27   30   15 o   5.8837   1.0857   43.501   12.937   46.269   18.090   40.603   18.508   6.1137   1.4925   5.6538   1.5772 0.4599409 2.171381 
1 1 1  -27   30   16 o   5.2147   1.0125   33.292   11.956   50.698   16.962   16.101   16.856   6.5195   1.3455   3.9099   1.5134 2.609636 2.025034 
1 1 1  -27   31    1 o   3.0588   0.9738  -2.2951   12.554   0.4305   17.064  -5.5113   18.536   3.1172   1.3809   3.0005   1.3734 0.1167486 1.947571 
1 1 1  -27   31    2 o   4.6635   1.1154   25.664   13.324   11.780   18.853   39.518   18.833   3.7604   1.5503   5.5665   1.6040 -1.806114 2.230751 
1 1 1  -27   31    3 o   4.3919   1.3133   18.232   19.720   17.338   26.090   19.424   30.117   4.2937   1.8011   4.4901   1.9117 -0.1964083 2.626507 
1 1 1  -27   31    4 o   5.7464   1.3772   46.063   20.721   65.790   28.024   22.269   30.778   6.8784   1.9484   4.6143   1.9470 2.264105 2.754481 
1 1 1  -27   31    5 o   7.8231   1.1970   75.858   16.872   73.418   19.884   82.132   31.887   8.0440   1.2359   7.6022   2.0502 0.4418035 2.393950 
1 1 1  -27   31    6 f   8.5085   1.2045   99.356   17.382  107.803   20.226   75.494   33.993   9.9373   1.0177   7.0797   2.1834 2.857607 2.408930 
1 1 1  -27   31    7 o   9.2672   1.1471  112.629   17.731  121.356   20.955   90.629   33.269   10.562   0.9920   7.9723   2.0687 2.589787 2.294236 
1 1 1  -27   31    8 o   7.8334   1.1386   71.439   15.892   64.669   18.596   89.775   30.603   7.5420   1.2328   8.1248   1.9147 -0.5827599 2.277242 
1 1 1  -27   31    9 o   3.5447   1.1192   2.8462   14.149   1.5788   16.276   6.7664   28.625   3.1050   1.3631   3.9844   1.7754 -0.8793511 2.238306 
1 1 1  -27   31   10 o   4.4223   1.2157   20.833   13.861   17.806   16.020   29.851   27.648   3.9970   1.4920   4.8476   1.9198 -0.8505807 2.431437 
1 1 1  -27   31   11 o   3.3045   1.0263   0.2726   14.085   12.610   16.310 -35.9300   27.938   3.6761   1.4686   2.9328   1.4339 0.7432561 2.052531 
1 1 1  -26    0    1 o   18.292   0.7731  340.920   27.914  320.153   40.626  359.493   38.421   17.741   1.1562   18.843   1.0264 -0.000000 0.000000 
1 1 1  -26    0    2 o   3.0011   1.2606  -0.5779   15.147   23.912   22.304 -21.5440   20.637   4.0265   2.1071   1.9758   1.3846 -0.000000 0.000000 
1 1 1  -26    0    3 o   17.264   0.7705  303.236   26.293  295.170   38.231  310.475   36.219   17.032   1.1338   17.496   1.0436 -0.000000 0.000000 
1 1 1  -26    0    4 o   18.721   0.7522  354.957   27.902  358.410   40.809  351.925   38.235   18.800   1.0938   18.642   1.0328 -0.000000 0.000000 
1 1 1  -26    0    5 o   22.896   0.7449  532.263   33.750  493.263   49.154  567.050   46.423   22.079   1.1197   23.714   0.9827 -0.000000 0.000000 
1 1 1  -26    0    6 o   22.857   0.7312  527.954   33.221  518.863   48.081  536.258   45.954   22.661   1.0663   23.054   1.0010 -0.000000 0.000000 
1 1 1  -26    0    7 o   4.4336   1.4489   29.141   14.303   25.798   21.758   31.684   18.980   4.1607   2.1042   4.7065   1.9923 -0.000000 0.000000 
1 1 1  -26    0    8 o   6.0167   1.4780   47.591   15.995   48.709   24.004   46.699   21.452   6.0321   2.1725   6.0013   2.0047 -0.000000 0.000000 
1 1 1  -26    0    9 f   14.756   0.8146  221.372   23.346  230.261   36.575  215.261   30.328   14.982   1.2401   14.529   1.0565 -0.000000 0.000000 
1 1 1  -26    0   10 o   3.0603   1.2471   9.6615   13.782  -9.8591   23.663   19.683   16.955   2.4798   1.6687   3.6409   1.8538 -0.000000 0.000000 
1 1 1  -26    0   11 o   22.036   0.7336  493.770   31.858  466.304   47.656  515.959   42.835   21.456   1.1175   22.616   0.9508 -0.000000 0.000000 
1 1 1  -26    0   12 o   22.267   0.7266  502.328   31.971  490.094   47.804  512.227   43.002   22.005   1.0924   22.530   0.9583 -0.000000 0.000000 
1 1 1  -26    0   13 o   48.890   0.9279  2410.11   90.530  2516.20  130.327  2311.19  125.848   49.933   1.3071   47.847   1.3174 -0.000000 0.000000 
1 1 1  -26    0   14 o   2.6995   1.2264  -1.2032   14.069   9.6794   24.571  -6.5112   17.160   3.2628   1.9910   2.1361   1.4326 -0.000000 0.000000 
1 1 1  -26    0   15 o   12.208   0.8141  150.899   19.265  174.179   30.008  134.577   25.127   13.007   1.1757   11.410   1.1263 -0.000000 0.000000 
1 1 1  -26    0   16 o   33.448   0.7536  1126.98   50.231  1128.47   72.968  1125.65   69.252   33.462   1.0929   33.433   1.0380 -0.000000 0.000000 
1 1 1  -26    0   17 o   3.4195   1.3160   16.657   12.577   15.859   20.210   17.161   16.068   3.4237   1.9314   3.4152   1.7881 -0.000000 0.000000 
1 1 1  -26    0   18 o   27.672   0.7091  773.262   39.022  759.448   57.035  785.418   53.505   27.429   1.0431   27.915   0.9609 -0.000000 0.000000 
1 1 1  -26    0   19 o   7.6570   1.1215   65.017   14.917   83.521   22.855   51.285   19.688   8.7827   1.4101   6.5312   1.7443 -0.000000 0.000000 
1 1 1  -26    0   20 o   58.431   1.0385  3458.01  121.155  3466.12  173.489  3450.30  169.266   58.490   1.4852   58.373   1.4519 -0.000000 0.000000 
1 1 1  -26    0   21 o   13.244   0.7749  186.847   19.261  141.153   28.768  223.970   25.930   11.629   1.2760   14.858   0.8796 -0.000000 0.000000 
1 1 1  -26    0   22 o   9.2405   0.9217   92.208   15.599   83.558   23.630   98.889   20.767   8.7497   1.4766   9.7314   1.1036 -0.000000 0.000000 
1 1 1  -26    0   23 o   2.5834   1.0648 -13.1733   11.556   22.768   17.790 -39.4113   15.200   3.8967   1.9154   1.2701   0.9305 -0.000000 0.000000 
1 1 1  -26    0   24 o   14.016   0.7122  200.971   19.567  197.263   29.401  203.920   26.216   13.878   1.0741   14.154   0.9355 -0.000000 0.000000 
1 1 1  -26    0   25 o   10.376   0.8409  113.623   16.564   97.105   23.663  129.493   23.194   9.5546   1.3078   11.198   1.0573 -0.000000 0.000000 
1 1 1  -26    0   26 o   12.086   1.0329  150.161   24.548   0.0000   0.0000  150.161   24.548   12.086   1.0329   12.086   1.0329 -0.000000 0.000000 
1 1 1  -26    0   27 o   11.335   1.0678  132.792   23.713   0.0000   0.0000  132.792   23.713   11.335   1.0678   11.335   1.0678 -0.000000 0.000000 
1 1 1  -26    0   28 o   15.117   0.9309  232.407   27.901   0.0000   0.0000  232.407   27.901   15.117   0.9309   15.117   0.9309 -0.000000 0.000000 
1 1 1  -26    0   29 o   24.257   0.9334  594.749   45.132   0.0000   0.0000  594.749   45.132   24.257   0.9334   24.257   0.9334 -0.000000 0.000000 
1 1 1  -26    0   30 o   1.5614   1.1193 -26.3058   16.431   0.0000   0.0000 -26.3058   16.431   1.5614   1.1193   1.5614   1.1193 -0.000000 0.000000 
1 1 1  -26    0   31 o   15.149   1.0257  234.593   30.749  234.593   30.749   0.0000   0.0000   15.149   1.0257   15.149   1.0257 -0.000000 0.000000 
1 1 1  -26    0   32 o   16.337   1.0014  272.253   32.437  272.253   32.437   0.0000   0.0000   16.337   1.0014   16.337   1.0014 -0.000000 0.000000 
1 1 1  -26    0   33 o   37.658   1.1315  1440.27   85.047  1440.27   85.047   0.0000   0.0000   37.658   1.1315   37.658   1.1315 -0.000000 0.000000 
1 1 1  -26    0   34 o   14.870   1.0303  226.989   30.304  226.989   30.304   0.0000   0.0000   14.870   1.0303   14.870   1.0303 -0.000000 0.000000 
1 1 1  -26    0   35 o   1.7326   0.8645 -19.7462   12.002 -16.3938   16.833 -23.2127   17.118   1.7986   1.2583   1.6666   1.1857 -0.000000 0.000000 
1 1 1  -26    0   36 o   1.7911   0.8874 -17.7143   12.028 -10.9368   16.807 -24.8312   17.222   1.9421   1.3339   1.6401   1.1708 -0.000000 0.000000 
1 1 1  -26    0   37 o   14.422   0.7189  214.706   20.467  204.853   29.186  224.239   28.709   14.077   1.0501   14.767   0.9820 -0.000000 0.000000 
1 1 1  -26    0   38 o   8.8282   0.9576   86.383   15.324   95.312   20.902   76.006   22.533   9.4610   1.1500   8.1954   1.5315 -0.000000 0.000000 
1 1 1  -26    0   39 o   4.5777   1.1762   28.706   13.442   51.449   18.546   3.5371   19.510   6.5152   1.6458   2.6403   1.6807 -0.000000 0.000000 
1 1 1  -26    0   40 o   9.5124   0.9090   98.286   16.205   85.671   22.470  111.957   23.393   8.7925   1.3791   10.232   1.1844 -0.000000 0.000000 
1 1 1  -26    0   41 o   14.794   0.7208  229.534   20.899  258.938   29.348  199.283   29.768   15.821   0.9350   13.766   1.0972 -0.000000 0.000000 
1 1 1  -26    0   42 o   3.5961   1.3405   20.348   13.011   14.837   17.537   27.096   19.404   3.1296   1.7857   4.0626   1.9999 -0.000000 0.000000 
1 1 1  -26    0   43 o   2.5013   1.1242   3.4027   12.294  -1.3286   16.540   9.2438   18.377   2.2059   1.4555   2.7967   1.7137 -0.000000 0.000000 
1 1 1  -26    0   44 o   4.6691   1.3027   34.265   13.508   46.757   18.192   18.917   20.165   5.9489   1.7585   3.3893   1.9223 -0.000000 0.000000 
1 1 1  -26    0   45 o   2.7829   1.2615   4.7453   15.096   15.068   25.357  -0.9217   18.788   3.2416   1.9989   2.3243   1.5394 -0.000000 0.000000 
1 1 1  -26    1    1 o   11.733   0.6195  138.539   14.465  156.730   20.708  121.204   20.215   12.490   0.8290   10.977   0.9208 1.512389 1.238996 
1 1 1  -26    1    2 o   42.469   0.6214  1813.18   52.771  1843.53   74.665  1782.88   74.595   42.826   0.8717   42.112   0.8857 0.7138634 1.242716 
1 1 1  -26    1    3 o   6.0422   0.9138   38.785   11.216   18.997   15.886   58.447   15.836   4.4671   1.5032   7.6173   1.0395 -3.150177 1.827614 
1 1 1  -26    1    4 o   6.6446   0.9140   46.146   11.708   44.798   16.557   47.495   16.559   6.5421   1.3111   6.7472   1.2738 -0.2051315 1.827992 
1 1 1  -26    1    5 o   24.739   0.5207  614.264   25.765  617.240   36.445  611.289   36.428   24.799   0.7348   24.679   0.7380 0.1202354 1.041468 
1 1 1  -26    1    6 o   19.038   0.5123  363.600   19.501  372.769   27.897  354.839   27.271   19.273   0.7237   18.804   0.7252 0.4693413 1.024522 
1 1 1  -26    1    7 o   6.4898   0.8844   44.315   11.118   32.057   15.898   56.050   15.554   5.5208   1.4288   7.4588   1.0427 -1.938056 1.768778 
1 1 1  -26    1    8 o   27.517   0.5206  760.084   28.647  755.214   40.545  764.938   40.482   27.429   0.7391   27.605   0.7332 -0.1768665 1.041107 
1 1 1  -26    1    9 o   22.530   0.5071  510.111   22.816  480.034   32.359  539.848   32.176   21.866   0.7399   23.194   0.6936 -1.327881 1.014209 
1 1 1  -26    1   10 o   10.496   0.6332  111.170   13.249  118.232   18.451  103.654   19.036   10.844   0.8508   10.148   0.9379 0.6964302 1.266304 
1 1 1  -26    1   11 o   7.0210   0.8417   51.688   11.288   39.403   16.193   63.301   15.744   6.1162   1.3591   7.9257   0.9932 -1.809486 1.683321 
1 1 1  -26    1   12 f   22.477   0.5048  507.329   22.694  507.186   32.073  507.472   32.117   22.474   0.7135   22.480   0.7143 -0.6237030E-02 1.009663 
1 1 1  -26    1   13 o   3.5397   0.9232   4.6962   9.8858   20.481   14.365  -9.5047   13.625   4.5140   1.4238   2.5654   1.1755 1.948635 1.846311 
1 1 1  -26    1   14 f   3.0030   0.9039  -1.2108   9.7802   5.1517   13.787  -7.6564   13.876   3.3338   1.3437   2.6721   1.2095 0.6616457 1.807860 
1 1 1  -26    1   15 o   23.993   0.4993  577.937   23.958  565.501   33.799  590.496   33.965   23.733   0.7121   24.253   0.7002 -0.5204182 0.9986755 
1 1 1  -26    1   16 o   5.8638   0.8636   36.672   10.095   53.359   14.213   19.684   14.341   7.2779   0.9765   4.4498   1.4246 2.828105 1.727154 
1 1 1  -26    1   17 o   37.862   0.5601  1441.06   42.409  1424.51   59.871  1457.72   60.080   37.643   0.7952   38.081   0.7888 -0.4379349 1.120120 
1 1 1  -26    1   18 o   25.799   0.4864  668.611   25.096  655.937   35.415  681.395   35.568   25.553   0.6930   26.046   0.6828 -0.4928875 0.9728451 
1 1 1  -26    1   19 o   13.183   0.5138  175.487   13.476  193.517   18.902  156.849   19.219   13.879   0.6810   12.487   0.7696 1.391905 1.027611 
1 1 1  -26    1   20 o   8.0153   0.6498   64.801   10.417   65.162   14.738   64.441   14.725   8.0378   0.9168   7.9929   0.9211 0.4491997E-01 1.299627 
1 1 1  -26    1   21 o   17.784   0.4705  317.746   16.736  313.907   23.609  321.624   23.728   17.676   0.6678   17.892   0.6631 -0.2165699 0.9410937 
1 1 1  -26    1   22 o   4.7923   0.9253   24.151   9.1546   26.915   12.891   21.338   13.003   5.0467   1.2763   4.5378   1.3401 0.5089250 1.850646 
1 1 1  -26    1   23 o   17.349   0.4703  302.476   16.317  301.672   23.045  303.284   23.108   17.326   0.6650   17.372   0.6651 -0.4620552E-01 0.9405245 
1 1 1  -26    1   24 o   18.265   0.4647  335.467   16.956  353.556   23.982  317.385   23.977   18.760   0.6392   17.769   0.6747 0.9901657 0.9293721 
1 1 1  -26    1   25 o   25.556   0.4808  657.223   24.528  610.552   34.615  704.291   34.761   24.639   0.7024   26.472   0.6566 -1.833450 0.9615137 
1 1 1  -26    1   26 o   9.3606   0.6788   85.220   12.440  106.372   20.283   72.465   15.751   10.253   0.9891   8.4683   0.9300 1.784667 1.357682 
1 1 1  -26    1   27 o   4.5699   1.0547   19.045   11.904   6.6791   16.715   31.772   16.957   3.6707   1.4795   5.4691   1.5035 -1.798350 2.109403 
1 1 1  -26    1   28 o   12.048   0.7237  147.381   17.408  156.671   24.557  137.997   24.682   12.436   0.9874   11.660   1.0584 0.7758455 1.447434 
1 1 1  -26    1   29 o   31.728   0.7098  1021.71   45.033  1032.96   63.396  1010.25   63.981   31.909   0.9934   31.547   1.0141 0.3622074 1.419571 
1 1 1  -26    1   30 o   11.043   1.0637  124.113   23.493  124.113   23.493   0.0000   0.0000   11.043   1.0637  ?   ?       ?      ? 
1 1 1  -26    1   31 o   6.6670   1.0765   45.306   14.354   45.306   14.354   0.0000   0.0000   6.6670   1.0765  ?   ?       ?      ? 
1 1 1  -26    1   32 o   12.497   0.7611  159.636   18.991  149.080   26.881  170.154   26.833   12.075   1.1130   12.919   1.0385 -0.8436251 1.522290 
1 1 1  -26    1   33 o   12.100   0.7683  149.960   18.586  154.433   26.267  145.475   26.302   12.285   1.0691   11.915   1.1038 0.3705673 1.536630 
1 1 1  -26    1   34 o   11.926   0.7732  146.257   18.432  140.135   26.004  152.437   26.129   11.669   1.1143   12.183   1.0723 -0.5141907 1.546445 
1 1 1  -26    1   35 o   25.148   0.5931  636.577   28.034  665.052   49.300  622.969   34.080   25.486   0.9672   24.810   0.6868 0.6755962 1.186250 
1 1 1  -26    1   36 o   11.189   0.5489  127.459   12.270  133.890   17.345  121.016   17.361   11.477   0.7556   10.901   0.7963 0.5754566 1.097746 
1 1 1  -26    1   37 o   13.590   0.5134  188.283   13.892  209.118   19.676  167.577   19.615   14.354   0.6854   12.826   0.7647 1.527705 1.026895 
1 1 1  -26    1   38 o   12.310   0.5283  154.582   12.985  144.046   18.289  165.292   18.439   11.879   0.7698   12.740   0.7236 -0.8609905 1.056504 
1 1 1  -26    1   39 o   14.054   0.5044  201.907   14.127  221.320   19.983  182.509   19.975   14.744   0.6777   13.363   0.7474 1.380700 1.008863 
1 1 1  -26    1   40 o   4.1516   0.9088   17.431   9.1808   29.101   12.956   5.6626   13.011   5.1134   1.2721   3.1897   1.2982 1.923767 1.817592 
1 1 1  -26    1   41 o   9.5545   0.5854   94.837   11.177   96.275   15.586   93.315   16.038   9.6372   0.8086   9.4718   0.8466 0.1653767 1.170768 
1 1 1  -26    1   42 o   4.6804   0.8732   24.258   9.2719   8.9057   13.097   39.684   13.128   3.3696   1.3255   5.9913   1.1372 -2.621665 1.746479 
1 1 1  -26    1   43 o   9.0317   0.6175   85.862   11.149   89.891   15.992   82.052   15.551   9.2420   0.8652   8.8215   0.8814 0.4205008 1.235082 
1 1 1  -26    1   44 f   8.8098   0.6413   83.810   10.978  105.440   15.542   62.270   15.509   10.034   0.7745   7.5853   1.0223 2.448947 1.282560 
1 1 1  -26    1   45 f   6.9925   0.8019   53.737   11.086   60.756   17.345   48.891   14.414   7.3407   1.1815   6.6443   1.0847 0.6963615 1.603848 
1 1 1  -26    2    1 o   20.479   0.5265  421.042   21.566  425.034   30.507  417.054   30.489   20.577   0.7413   20.382   0.7480 0.1947899 1.053071 
1 1 1  -26    2    2 o   22.421   0.5258  505.327   23.511  459.497   33.129  551.834   33.372   21.392   0.7743   23.450   0.7116 -2.058542 1.051625 
1 1 1  -26    2    3 o   24.356   0.5246  595.593   25.545  574.904   36.111  616.315   36.140   23.931   0.7545   24.781   0.7292 -0.8500481 1.049285 
1 1 1  -26    2    4 f   12.514   0.5879  157.347   14.714  157.930   20.823  156.765   20.795   12.538   0.8304   12.491   0.8324 0.4646015E-01 1.175791 
1 1 1  -26    2    5 o   14.370   0.5474  207.297   15.731  204.610   22.034  210.091   22.466   14.275   0.7718   14.465   0.7766 -0.1895866 1.094846 
1 1 1  -26    2    6 o   13.399   0.5605  180.245   15.016  174.437   21.051  186.264   21.427   13.179   0.7987   13.619   0.7867 -0.4403086 1.121040 
1 1 1  -26    2    7 o   31.419   0.5403  991.076   33.948  969.175   47.799  1013.37   48.224   31.067   0.7693   31.770   0.7590 -0.7021847 1.080658 
1 1 1  -26    2    8 o   27.648   0.5225  767.377   28.892  781.206   40.971  753.697   40.749   27.896   0.7343   27.399   0.7436 0.4968967 1.045096 
1 1 1  -26    2    9 o   14.152   0.5435  201.286   15.366  212.677   21.756  189.946   21.707   14.554   0.7475   13.751   0.7893 0.8029785 1.087055 
1 1 1  -26    2   10 o   21.809   0.5082  477.550   22.159  462.070   31.236  493.233   31.440   21.452   0.7280   22.166   0.7092 -0.7138710 1.016336 
1 1 1  -26    2   11 o   9.4266   0.6695   89.774   12.392   68.751   17.116  112.929   17.964   8.2565   1.0365   10.597   0.8476 -2.340158 1.338975 
1 1 1  -26    2   12 o   26.289   0.5124  694.111   26.941  692.194   37.864  696.077   38.340   26.253   0.7211   26.326   0.7282 -0.7242203E-01 1.024834 
1 1 1  -26    2   13 f   28.531   0.5178  817.725   29.544  824.890   41.715  810.514   41.848   28.657   0.7278   28.405   0.7366 0.2523594 1.035547 
1 1 1  -26    2   14 o   28.042   0.5145  789.886   28.849  767.061   40.744  812.836   40.855   27.634   0.7372   28.449   0.7180 -0.8158607 1.029100 
1 1 1  -26    2   15 o   24.485   0.4956  601.735   24.267  596.392   33.975  607.301   34.672   24.375   0.6969   24.596   0.7048 -0.2208519 0.9912208 
1 1 1  -26    2   16 o   18.958   0.4881  360.848   18.498  365.164   25.881  356.341   26.447   19.075   0.6784   18.841   0.7019 0.2342205 0.9761324 
1 1 1  -26    2   17 f   15.343   0.4932  236.430   15.132  239.766   21.331  233.050   21.469   15.453   0.6902   15.234   0.7047 0.2192507 0.9863634 
1 1 1  -26    2   18 o   11.353   0.5402  129.616   12.264  125.686   17.260  133.623   17.428   11.179   0.7720   11.528   0.7559 -0.3489494 1.080460 
1 1 1  -26    2   19 o   21.714   0.4738  474.064   20.555  496.976   28.971  450.840   29.168   22.245   0.6512   21.182   0.6885 1.063030 0.9476500 
1 1 1  -26    2   20 o   6.7221   0.7570   46.737   9.8393   53.459   13.811   39.811   14.021   7.2779   0.9489   6.1663   1.1799 1.111664 1.514076 
1 1 1  -26    2   21 o   22.142   0.4713  492.570   20.870  483.556   29.419  501.702   29.610   21.937   0.6705   22.346   0.6625 -0.4090939 0.9426228 
1 1 1  -26    2   22 o   20.937   0.4702  440.626   19.671  418.963   27.751  462.503   27.887   20.417   0.6796   21.456   0.6499 -1.039318 0.9403025 
1 1 1  -26    2   23 o   12.160   0.5142  148.730   12.501  143.058   17.594  154.513   17.765   11.925   0.7377   12.395   0.7166 -0.4703302 1.028460 
1 1 1  -26    2   24 o   15.346   0.4828  237.032   14.797  223.640   21.000  250.239   20.854   14.913   0.7041   15.780   0.6608 -0.8672075 0.9656069 
1 1 1  -26    2   25 o   17.416   0.5567  306.121   18.586  303.247   30.986  307.737   23.228   17.334   0.8938   17.498   0.6637 -0.1640701 1.113316 
1 1 1  -26    2   26 o   19.807   0.5643  398.051   21.309  386.334   35.767  404.499   26.532   19.556   0.9145   20.059   0.6614 -0.5029564 1.128575 
1 1 1  -26    2   27 o   11.681   0.7203  138.921   16.669  162.118   23.737  116.350   23.414   12.660   0.9375   10.703   1.0938 1.956922 1.440631 
1 1 1  -26    2   28 o   5.4826   1.1315   31.805   13.280   36.349   18.373   26.834   19.216   5.8322   1.5490   5.1329   1.6497 0.6992364 2.262927 
1 1 1  -26    2   29 o   13.882   0.6755  195.604   18.716  200.977   25.888  189.722   27.088   14.088   0.9188   13.675   0.9905 0.4138765 1.350986 
1 1 1  -26    2   30 o   9.8170   0.8233   97.399   16.165   97.399   16.165   0.0000   0.0000   9.8170   0.8233  ?   ?       ?      ? 
1 1 1  -26    2   31 o   17.688   0.6699  315.237   23.698  315.237   23.698   0.0000   0.0000   17.688   0.6699  ?   ?       ?      ? 
1 1 1  -26    2   32 o   10.013   0.8398  102.876   16.807   98.817   23.787  106.922   23.749   9.8105   1.2123   10.216   1.1624 -0.4051065 1.679572 
1 1 1  -26    2   33 o   10.553   0.8285  115.175   17.279  136.100   24.575   94.719   24.299   11.532   1.0655   9.5746   1.2689 1.957299 1.656952 
1 1 1  -26    2   34 o   19.649   0.6041  400.749   21.997  370.497   38.472  415.443   26.812   19.019   1.0114   20.278   0.6611 -1.258392 1.208290 
1 1 1  -26    2   35 o   5.4100   1.0448   32.937   11.439   25.735   19.933   36.474   13.969   4.9958   1.6838   5.8242   1.2374 -0.8284826 2.089558 
1 1 1  -26    2   36 o   14.142   0.5028  203.547   14.158  225.271   20.012  181.774   20.034   14.911   0.6710   13.373   0.7490 1.538070 1.005643 
1 1 1  -26    2   37 o   15.964   0.4911  258.783   15.678  262.802   22.205  254.788   22.140   16.089   0.6901   15.838   0.6989 0.2502508 0.9822041 
1 1 1  -26    2   38 o   6.0195   0.8470   39.776   9.9294   51.998   13.871   26.930   14.220   7.0924   0.9779   4.9467   1.3833 2.145703 1.694055 
1 1 1  -26    2   39 o   5.6656   0.8408   35.637   9.6996   16.320   13.649   55.345   13.787   4.0200   1.3924   7.3113   0.9428 -3.291319 1.681541 
1 1 1  -26    2   40 o   7.5710   0.7012   60.652   10.395   74.143   14.681   47.090   14.720   8.4647   0.8672   6.6772   1.1022 1.787535 1.402458 
1 1 1  -26    2   41 o   4.6069   0.9123   23.814   9.2623   33.675   12.971   13.554   13.231   5.4876   1.2140   3.7262   1.3621 1.761402 1.824615 
1 1 1  -26    2   42 o   3.9501   0.9246   14.060   9.3493   28.448   14.104   2.7831   12.487   4.9698   1.3733   2.9303   1.2385 2.039493 1.849283 
1 1 1  -26    2   43 o   16.070   0.5034  267.223   16.170  278.482   23.298  256.757   22.462   16.398   0.7104   15.743   0.7134 0.6549034 1.006784 
1 1 1  -26    2   44 o   4.5184   1.0280   22.353   10.443   33.384   17.140   15.840   13.170   5.2131   1.5383   3.8237   1.3641 1.389387 2.056047 
1 1 1  -26    2   45 o   2.8773   0.9599  -8.3745   10.687  -1.8345   25.159  -9.8145   11.806   3.5443   1.6138   2.2103   1.0399 1.333981 1.919822 
1 1 1  -26    3    1 o   7.0047   0.9022   50.531   12.347   55.516   17.569   45.665   17.357   7.4134   1.1849   6.5959   1.3609 0.8174810 1.804460 
1 1 1  -26    3    2 o   10.629   0.6514  113.850   13.772   99.178   19.290  129.106   19.670   9.9256   0.9717   11.332   0.8679 -1.406601 1.302847 
1 1 1  -26    3    3 o   15.818   0.5453  251.347   17.241  240.723   24.376  261.983   24.389   15.482   0.7872   16.154   0.7549 -0.6720161 1.090692 
1 1 1  -26    3    4 o   20.869   0.5190  437.155   21.661  443.559   30.667  430.779   30.600   21.022   0.7294   20.716   0.7386 0.3060303 1.038032 
1 1 1  -26    3    5 o   13.872   0.5561  193.262   15.424  193.281   21.590  193.241   22.043   13.873   0.7781   13.871   0.7946 0.2676964E-02 1.112136 
1 1 1  -26    3    6 o   12.516   0.5743  157.365   14.375  158.897   20.480  155.878   20.181   12.576   0.8143   12.456   0.8101 0.1197300 1.148591 
1 1 1  -26    3    7 o   23.046   0.5076  533.206   23.384  555.537   33.139  511.062   33.001   23.528   0.7042   22.563   0.7313 0.9645767 1.015262 
1 1 1  -26    3    8 o   38.279   0.5839  1472.67   44.704  1466.29   63.268  1479.03   63.173   38.196   0.8282   38.363   0.8234 -0.1665955 1.167840 
1 1 1  -26    3    9 o   19.978   0.5105  400.484   20.392  408.435   29.300  393.014   28.399   20.170   0.7263   19.786   0.7177 0.3834896 1.021086 
1 1 1  -26    3   10 f   19.984   0.5097  400.969   20.371  402.800   28.957  399.174   28.662   20.029   0.7229   19.939   0.7187 0.8988571E-01 1.019387 
1 1 1  -26    3   11 o   15.647   0.5310  245.966   16.615  243.195   23.583  248.697   23.414   15.558   0.7579   15.735   0.7440 -0.1763363 1.062037 
1 1 1  -26    3   12 o   34.470   0.5516  1194.29   38.018  1167.11   53.690  1221.63   53.840   34.075   0.7878   34.865   0.7721 -0.7903709 1.103112 
1 1 1  -26    3   13 o   16.733   0.5212  281.625   17.420  294.249   24.430  268.566   24.846   17.117   0.7136   16.348   0.7599 0.7687321 1.042440 
1 1 1  -26    3   14 o   25.249   0.5043  640.156   25.463  646.665   35.971  633.617   36.050   25.378   0.7087   25.119   0.7176 0.2586269 1.008566 
1 1 1  -26    3   15 o   10.054   0.6054  101.963   12.130  106.303   16.694   97.110   17.655   10.284   0.8116   9.8238   0.8986 0.4603481 1.210858 
1 1 1  -26    3   16 o   26.820   0.4984  722.244   26.727  727.524   37.468  716.774   38.135   26.921   0.6959   26.718   0.7136 0.2022800 0.9967796 
1 1 1  -26    3   17 o   20.432   0.4794  419.316   19.583  429.031   27.591  409.453   27.800   20.672   0.6673   20.192   0.6884 0.4797287 0.9587544 
1 1 1  -26    3   18 o   17.768   0.4780  317.190   16.981  323.423   23.935  310.873   24.096   17.944   0.6669   17.591   0.6849 0.3537197 0.9559780 
1 1 1  -26    3   19 o   11.593   0.5226  135.237   12.108  130.330   17.224  140.030   17.023   11.383   0.7566   11.802   0.7212 -0.4191093 1.045207 
1 1 1  -26    3   20 o   14.780   0.4871  219.433   14.382  234.257   20.576  205.268   20.112   15.270   0.6737   14.291   0.7037 0.9790392 0.9742200 
1 1 1  -26    3   21 o   5.0041   0.7847   25.863   9.3516   50.050   12.938  -0.5937   13.532   7.0427   0.9186   2.9654   1.2724 4.077300 1.569325 
1 1 1  -26    3   22 o   18.552   0.4694  346.072   17.401  361.725   24.559  330.292   24.658   18.975   0.6471   18.128   0.6801 0.8475266 0.9387853 
1 1 1  -26    3   23 o   19.191   0.4657  369.955   17.869  359.070   25.038  381.255   25.510   18.903   0.6623   19.479   0.6548 -0.5762691 0.9313295 
1 1 1  -26    3   24 o   24.313   0.4751  594.166   23.101  588.058   32.559  600.357   32.781   24.187   0.6731   24.439   0.6707 -0.2520828 0.9501557 
1 1 1  -26    3   25 o   4.1218   0.9520   16.117   10.078   0.2953   16.333   25.844   12.806   3.2988   1.4062   4.9449   1.2837 -1.646132 1.903985 
1 1 1  -26    3   26 o   12.114   0.6060  144.030   14.183  163.543   23.897  133.418   17.623   12.719   0.9394   11.509   0.7656 1.210047 1.211902 
1 1 1  -26    3   27 o   8.2191   0.8488   76.220   12.139   52.958   20.424   88.925   15.094   7.0482   1.4952   9.3899   0.8037 -2.341712 1.697510 
1 1 1  -26    3   28 o   25.009   0.6570  632.849   32.856  617.403   46.401  648.380   46.529   24.700   0.9393   25.318   0.9189 -0.6185017 1.314023 
1 1 1  -26    3   29 f   12.024   1.0038  146.784   24.139  146.784   24.139   0.0000   0.0000   12.024   1.0038  ?   ?       ?      ? 
1 1 1  -26    3   30 o   5.2833   1.2993   29.764   13.634   29.764   13.634   0.0000   0.0000   5.2833   1.2993  ?   ?       ?      ? 
1 1 1  -26    3   31 o   6.9917   1.0319   49.768   14.430   49.768   14.430   0.0000   0.0000   6.9917   1.0319  ?   ?       ?      ? 
1 1 1  -26    3   32 o   3.1820   1.2900   4.7229   12.789   4.7229   12.789   0.0000   0.0000   3.1820   1.2900  ?   ?       ?      ? 
1 1 1  -26    3   33 o   7.0557   1.0652   53.454   14.973   71.646   21.534   36.430   20.832   8.3183   1.2944   5.7930   1.6921 2.525272 2.130423 
1 1 1  -26    3   34 o   6.9514   0.8857   47.247   11.690   71.736   19.516   33.544   14.599   8.3339   1.1709   5.5689   1.3292 2.764996 1.771367 
1 1 1  -26    3   35 o   6.0034   0.9969   40.754   11.495   31.074   20.364   45.281   13.925   5.3719   1.6953   6.6349   1.0494 -1.262983 1.993804 
1 1 1  -26    3   36 o   5.3201   1.0298   29.846   10.976   36.793   18.210   25.882   13.755   5.7618   1.5474   4.8784   1.3592 0.8834181 2.059614 
1 1 1  -26    3   37 o   8.0936   0.6667   67.589   10.698   56.919   14.979   78.698   15.284   7.4232   1.0089   8.7640   0.8719 -1.340822 1.333488 
1 1 1  -26    3   38 o   6.4221   0.8006   44.013   9.9831   49.780   14.034   38.106   14.204   6.9297   1.0126   5.9144   1.2404 1.015286 1.601245 
1 1 1  -26    3   39 o   5.0374   0.9952   28.331   10.355   27.252   15.949   29.117   13.614   4.9510   1.4894   5.1237   1.3203 -0.1727533 1.990326 
1 1 1  -26    3   40 o   6.0765   0.8703   41.351   10.274   32.179   15.322   48.844   13.848   5.3287   1.4142   6.8244   1.0146 -1.495721 1.740509 
1 1 1  -26    3   41 o   11.116   0.6850  136.417   14.136  109.674   23.392  151.802   17.743   10.095   1.1587   12.138   0.7309 -2.043324 1.369907 
1 1 1  -26    3   42 o   13.348   0.6217  185.797   15.687  189.083   27.025  184.127   19.264   13.338   1.0131   13.358   0.7211 -0.2040100E-01 1.243492 
1 1 1  -26    3   43 o   14.735   0.6004  222.844   16.959  248.096   28.960  209.664   20.922   15.265   0.9486   14.205   0.7364 1.059455 1.200878 
1 1 1  -26    3   44 o   4.8115   1.1796   19.587   11.590   50.279   26.738   12.485   12.862   6.0726   1.9454   3.5504   1.3346 2.522186 2.359165 
1 1 1  -26    3   45 o   7.8282   1.0129   65.079   13.251   92.001   28.349   57.553   14.990   8.4188   1.7412   7.2377   1.0355 1.181116 2.025823 
1 1 1  -26    4    1 o   14.441   0.5669  209.408   16.366  202.119   22.851  217.084   23.451   14.182   0.8056   14.699   0.7977 -0.5163431 1.133725 
1 1 1  -26    4    2 o   3.1240   0.9248  -1.3970   10.190 -10.5224   13.988   8.9198   14.873   2.5707   1.1827   3.6773   1.4221 -1.106609 1.849679 
1 1 1  -26    4    3 o   9.0555   0.6933   82.643   12.543   80.722   18.010   84.451   17.480   8.9516   1.0060   9.1594   0.9542 -0.2077904 1.386520 
1 1 1  -26    4    4 o   11.630   0.6007  136.121   13.953  131.333   20.001  140.660   19.474   11.428   0.8751   11.831   0.8230 -0.4026413 1.201305 
1 1 1  -26    4    5 o   4.4066   0.8927   14.668   10.433   38.500   15.047  -7.3996   14.479   6.0570   1.2821   2.7561   1.2426 3.300886 1.785439 
1 1 1  -26    4    6 o   31.978   0.5457  1027.15   34.892  1001.22   49.294  1053.18   49.395   31.572   0.7807   32.384   0.7626 -0.8120937 1.091366 
1 1 1  -26    4    7 f   33.391   0.5527  1120.06   36.906  1092.84   52.039  1147.62   52.347   32.981   0.7889   33.801   0.7744 -0.8193779 1.105444 
1 1 1  -26    4    8 o   3.2406   0.9540   2.4163   10.238   2.9852   14.583   1.8634   14.375   3.2830   1.3593   3.1981   1.3390 0.8497262E-01 1.908052 
1 1 1  -26    4    9 o   10.916   0.6155  120.107   13.406  114.762   19.328  125.063   18.611   10.679   0.9050   11.153   0.8344 -0.4742632 1.230910 
1 1 1  -26    4   10 o   22.273   0.5012  497.899   22.321  516.070   31.876  480.416   31.267   22.672   0.7030   21.873   0.7147 0.7986526 1.002495 
1 1 1  -26    4   11 o   5.4146   0.9639   30.572   10.836   43.524   15.594   18.478   15.068   6.4483   1.2543   4.3809   1.4640 2.067358 1.927866 
1 1 1  -26    4   12 o   17.687   0.5100  314.248   18.036  309.965   25.617  318.458   25.398   17.566   0.7292   17.807   0.7131 -0.2407894 1.019916 
1 1 1  -26    4   13 o   11.351   0.5851  129.716   13.269  125.439   19.005  133.784   18.534   11.166   0.8510   11.536   0.8033 -0.3692274 1.170262 
1 1 1  -26    4   14 o   10.307   0.6226  106.983   12.820  111.869   18.038  101.997   18.223   10.547   0.8552   10.067   0.9051 0.4795542 1.245204 
1 1 1  -26    4   15 o   15.127   0.5169  228.927   15.604  210.212   21.395  250.196   22.808   14.468   0.7394   15.786   0.7224 -1.317622 1.033744 
1 1 1  -26    4   16 o   31.287   0.5200  983.339   32.532  986.747   45.722  979.845   46.298   31.343   0.7294   31.231   0.7412 0.1120720 1.039906 
1 1 1  -26    4   17 o   12.943   0.5267  168.365   13.619  167.840   18.805  168.945   19.749   12.923   0.7276   12.962   0.7618 -0.3937626E-01 1.053417 
1 1 1  -26    4   18 o   21.556   0.4741  466.669   20.436  457.855   28.655  475.791   29.153   21.349   0.6711   21.764   0.6698 -0.4143429 0.9481395 
1 1 1  -26    4   19 o   25.393   0.4858  647.844   24.668  637.719   34.729  658.155   35.047   25.192   0.6893   25.593   0.6847 -0.4012814 0.9715351 
1 1 1  -26    4   20 o   9.6095   0.5846   93.352   11.108   76.195   15.499  111.468   15.927   8.6928   0.8915   10.526   0.7565 -1.833463 1.169253 
1 1 1  -26    4   21 o   9.5672   0.5849   92.350   11.170   85.997   15.838   98.637   15.755   9.2367   0.8573   9.8976   0.7959 -0.6609516 1.169807 
1 1 1  -26    4   22 o   8.8564   0.6018   79.305   10.624   85.418   14.881   72.950   15.173   9.2091   0.8079   8.5038   0.8921 0.7052536 1.203614 
1 1 1  -26    4   23 o   13.578   0.4908  185.602   13.312  191.972   18.582  178.886   19.080   13.820   0.6723   13.337   0.7153 0.4838047 0.9816508 
1 1 1  -26    4   24 o   28.198   0.5931  804.744   31.873  790.927   53.718  812.251   39.595   27.975   0.9601   28.421   0.6966 -0.4454403 1.186189 
1 1 1  -26    4   25 f   21.990   0.5544  482.906   23.444  502.209   39.276  472.222   29.220   22.308   0.8803   21.672   0.6741 0.6354580 1.108780 
1 1 1  -26    4   26 o   26.930   0.5789  726.860   29.815  746.966   50.432  716.057   36.968   27.182   0.9277   26.678   0.6929 0.5042744 1.157849 
1 1 1  -26    4   27 o   13.523   0.6016  187.016   15.547  176.225   25.743  193.211   19.506   13.192   0.9757   13.855   0.7039 -0.6626501 1.203142 
1 1 1  -26    4   28 o   16.388   0.6490  270.891   21.230  249.066   29.216  295.309   30.902   15.688   0.9312   17.088   0.9042 -1.400142 1.297930 
1 1 1  -26    4   29 o   4.2358   1.3320   18.292   12.582   18.292   12.582   0.0000   0.0000   4.2358   1.3320  ?   ?       ?      ? 
1 1 1  -26    4   30 o   13.055   0.7151  171.839   18.673  171.839   18.673   0.0000   0.0000   13.055   0.7151  ?   ?       ?      ? 
1 1 1  -26    4   31 o   8.3930   0.8712   71.368   14.623   71.368   14.623   0.0000   0.0000   8.3930   0.8712  ?   ?       ?      ? 
1 1 1  -26    4   32 o   14.511   0.6851  212.425   19.883  212.425   19.883   0.0000   0.0000   14.511   0.6851  ?   ?       ?      ? 
1 1 1  -26    4   33 o   8.8026   0.7949   81.054   13.008   75.510   22.631   83.790   15.895   8.5272   1.3270   9.0780   0.8755 -0.5508184 1.589798 
1 1 1  -26    4   34 o   19.641   0.5847  394.776   21.519  384.567   37.409  399.825   26.306   19.392   0.9646   19.890   0.6613 -0.4981613 1.169490 
1 1 1  -26    4   35 o   7.8579   0.7924   60.872   12.122   77.395   20.179   51.543   15.163   8.6431   1.1674   7.0727   1.0719 1.570391 1.584850 
1 1 1  -26    4   36 o   10.108   0.6944  105.075   13.397  105.495   22.588  104.847   16.639   10.081   1.1204   10.136   0.8208 -0.5568409E-01 1.388845 
1 1 1  -26    4   37 o   6.0192   0.9703   44.152   11.627   21.852   19.950   55.621   14.307   4.6937   1.6785   7.3447   0.9740 -2.650921 1.940601 
1 1 1  -26    4   38 o   6.1791   0.9921   40.275   11.526   50.127   19.816   35.238   14.169   6.6904   1.5160   5.6679   1.2802 1.022432 1.984231 
1 1 1  -26    4   39 o   4.4510   0.9990   15.990   10.384   37.675   17.966   5.1132   12.724   5.7605   1.5326   3.1415   1.2818 2.619007 1.997991 
1 1 1  -26    4   40 o   8.4513   0.7336   72.765   12.084   86.247   19.974   64.982   15.176   9.0190   1.1073   7.8836   0.9625 1.135402 1.467180 
1 1 1  -26    4   41 o   13.531   0.6354  194.188   16.124  183.173   27.621  199.882   19.858   13.125   1.0522   13.937   0.7124 -0.8123131 1.270741 
1 1 1  -26    4   42 f   5.2037   1.0347   31.344   10.886   32.659   18.424   30.639   13.494   5.2350   1.6063   5.1725   1.3046 0.6249952E-01 2.069326 
1 1 1  -26    4   43 o   6.4988   0.8539   47.106   10.714   63.487   15.850   33.325   14.538   7.6728   1.0329   5.3248   1.3602 2.347919 1.707896 
1 1 1  -26    4   44 o   4.9522   1.0108   28.975   10.405   33.634   16.512   25.906   13.399   5.2354   1.5000   4.6689   1.3552 0.5664644 2.021504 
1 1 1  -26    5    1 o   19.855   0.5298  395.842   21.015  370.741   29.409  422.031   30.040   19.211   0.7655   20.500   0.7327 -1.289734 1.059586 
1 1 1  -26    5    2 o   6.2198   0.9157   43.060   11.899   70.194   16.341   12.431   17.361   8.3474   0.9788   4.0922   1.5478 4.255142 1.831360 
1 1 1  -26    5    3 o   23.944   0.5239  576.305   25.051  611.225   35.404  541.295   35.450   24.674   0.7174   23.214   0.7635 1.460390 1.047704 
1 1 1  -26    5    4 o   5.3131   0.9831   29.607   10.674   35.615   15.203   23.767   14.989   5.8149   1.3354   4.8114   1.4430 1.003486 1.966112 
1 1 1  -26    5    5 o   30.241   0.5362  918.604   32.428  905.555   45.860  931.653   45.860   30.026   0.7637   30.457   0.7529 -0.4314880 1.072388 
1 1 1  -26    5    6 o   14.628   0.5395  214.919   15.784  217.461   22.456  212.436   22.189   14.714   0.7631   14.543   0.7629 0.1709614 1.079056 
1 1 1  -26    5    7 o   7.6197   0.7871   60.406   11.434   46.972   16.331   73.325   16.015   6.7056   1.2641   8.5337   0.9383 -1.828145 1.574261 
1 1 1  -26    5    8 f   14.559   0.5387  212.803   15.681  220.429   22.499  205.599   21.868   14.813   0.7594   14.305   0.7643 0.5074081 1.077465 
1 1 1  -26    5    9 o   16.985   0.5177  289.460   17.573  306.629   25.273  273.388   24.452   17.474   0.7232   16.497   0.7411 0.9760628 1.035456 
1 1 1  -26    5   10 o   30.524   0.5319  936.247   32.462  915.300   45.947  957.124   45.871   30.181   0.7612   30.866   0.7431 -0.6853390 1.063739 
1 1 1  -26    5   11 o   17.028   0.5224  291.346   17.770  273.097   24.983  310.031   25.280   16.486   0.7577   17.569   0.7194 -1.083599 1.044841 
1 1 1  -26    5   12 o   17.971   0.5092  324.313   18.299  330.164   25.999  318.569   25.762   18.132   0.7169   17.810   0.7232 0.3219242 1.018376 
1 1 1  -26    5   13 o   20.675   0.5013  429.175   20.721  415.073   29.216  443.446   29.391   20.332   0.7185   21.017   0.6992 -0.6856709 1.002558 
1 1 1  -26    5   14 o   5.8357   0.9224   35.581   10.527   28.978   14.413   43.132   15.413   5.2485   1.3615   6.4230   1.2448 -1.174440 1.844717 
1 1 1  -26    5   15 o   8.2333   0.6606   67.979   10.852   62.105   14.849   74.714   15.899   7.8525   0.9455   8.6142   0.9228 -0.7617445 1.321198 
1 1 1  -26    5   16 o   4.5540   0.9770   21.298   9.7018   23.257   13.164   18.968   14.354   4.7221   1.3347   4.3858   1.4273 0.3362617 1.954081 
1 1 1  -26    5   17 o   18.472   0.4885  342.754   18.023  341.603   24.817  344.040   26.216   18.441   0.6729   18.502   0.7085 -0.6118774E-01 0.9770627 
1 1 1  -26    5   18 f   16.181   0.4844  263.018   15.661  247.963   21.962  278.597   22.340   15.708   0.6991   16.653   0.6707 -0.9453039 0.9688050 
1 1 1  -26    5   19 o   35.947   0.5434  1300.01   39.057  1266.36   55.001  1334.24   55.472   35.476   0.7752   36.419   0.7616 -0.9423714 1.086705 
1 1 1  -26    5   20 o   14.433   0.4907  209.308   14.142  193.839   19.763  225.540   20.244   13.885   0.7117   14.981   0.6756 -1.096410 0.9813139 
1 1 1  -26    5   21 o   32.545   0.5188  1065.37   33.760  1030.62   47.531  1100.75   47.958   32.007   0.7425   33.083   0.7248 -1.075737 1.037643 
1 1 1  -26    5   22 o   28.626   0.4956  823.784   28.358  790.134   39.827  858.389   40.389   28.031   0.7104   29.221   0.6911 -1.190004 0.9911053 
1 1 1  -26    5   23 o   17.463   0.5640  307.391   18.841  306.361   31.619  307.959   23.460   17.422   0.9074   17.504   0.6701 -0.8228302E-01 1.128065 
1 1 1  -26    5   24 o   5.5868   0.9495   31.168   10.607   47.297   16.753   20.376   13.704   6.7039   1.2964   4.4697   1.3876 2.234136 1.898993 
1 1 1  -26    5   25 o   10.967   0.6195  118.715   13.316  134.613   21.541  108.881   16.941   11.542   0.9332   10.393   0.8150 1.148765 1.238987 
1 1 1  -26    5   26 o   26.912   0.5874  738.235   30.004  706.266   50.624  755.546   37.252   26.418   0.9581   27.405   0.6797 -0.9866772 1.174713 
1 1 1  -26    5   27 o   15.632   0.5644  243.576   16.984  256.883   28.472  236.227   21.161   15.943   0.8929   15.321   0.6906 0.6220617 1.128821 
1 1 1  -26    5   28 o   17.070   0.6757  297.021   22.884  313.292   31.036  277.636   33.877   17.602   0.8816   16.538   1.0242 1.063776 1.351367 
1 1 1  -26    5   29 o   11.456   0.7509  132.402   17.206  132.402   17.206   0.0000   0.0000   11.456   0.7509  ?   ?       ?      ? 
1 1 1  -26    5   30 f   7.1375   1.5520   54.821   21.523   54.821   21.523   0.0000   0.0000   7.1375   1.5520  ?   ?       ?      ? 
1 1 1  -26    5   31 o   15.736   0.9696  251.745   30.516  251.745   30.516   0.0000   0.0000   15.736   0.9696  ?   ?       ?      ? 
1 1 1  -26    5   32 o   5.4372   1.4053   31.822   15.393   31.822   15.393   0.0000   0.0000   5.4372   1.4053  ?   ?       ?      ? 
1 1 1  -26    5   33 o   9.7152   0.8982   99.829   16.230  137.824   23.666   66.092   22.301   11.604   1.0197   7.8262   1.4789 3.778053 1.796401 
1 1 1  -26    5   34 o   6.6235   0.9681   47.293   11.866   45.027   20.804   48.386   14.447   6.3848   1.6250   6.8622   1.0526 -0.4774251 1.936172 
1 1 1  -26    5   35 o   4.6955   1.0675   23.377   11.132   19.540   19.391   25.263   13.596   4.5575   1.6516   4.8335   1.3530 -0.2760510 2.135022 
1 1 1  -26    5   36 o   8.2420   0.8437   72.492   12.485   69.695   22.070   73.809   15.140   7.9972   1.4325   8.4868   0.8920 -0.4896216 1.687489 
1 1 1  -26    5   37 o   3.0092   0.9176  -2.1634   9.9105   6.6260   16.139  -7.4837   12.557   3.5426   1.4443   2.4759   1.1322 1.066703 1.835227 
1 1 1  -26    5   38 o   10.072   0.6939  105.833   13.343  102.371   22.239  107.781   16.679   9.8874   1.1246   10.256   0.8131 -0.3687115 1.387783 
1 1 1  -26    5   39 o   19.184   0.5840  377.715   21.360  381.772   36.150  375.539   26.475   19.181   0.9423   19.186   0.6900 -0.4886627E-02 1.167913 
1 1 1  -26    5   40 o   11.270   0.5746  131.824   12.758  160.783   18.346  104.708   17.753   12.507   0.7334   10.032   0.8848 2.475633 1.149268 
1 1 1  -26    5   41 o   11.541   0.5539  138.093   12.721  155.245   18.155  121.547   17.831   12.267   0.7400   10.814   0.8244 1.452684 1.107805 
1 1 1  -26    5   42 o   9.2698   0.6190   90.118   11.474   92.379   16.406   87.952   16.054   9.3842   0.8741   9.1553   0.8768 0.2288971 1.238072 
1 1 1  -26    5   43 o   9.0775   0.7083   92.632   12.140   70.025   18.841  108.679   15.874   7.9597   1.1836   10.195   0.7785 -2.235692 1.416626 
1 1 1  -26    5   44 o   9.4253   0.6589   93.491   12.207  120.982   18.595   72.673   16.182   10.659   0.8722   8.1914   0.9877 2.467975 1.317737 
1 1 1  -26    6    1 o   4.5706   0.9435   18.270   11.106   38.476   15.421  -3.4997   16.007   6.0463   1.3129   3.0950   1.3554 2.951378 1.886956 
1 1 1  -26    6    2 o   22.550   0.5233  511.268   23.575  535.016   33.185  487.072   33.497   23.082   0.7189   22.018   0.7607 1.064011 1.046605 
1 1 1  -26    6    3 o   10.176   0.6472  104.115   13.158   97.644   18.293  111.053   18.941   9.8474   0.9288   10.504   0.9016 -0.6564512 1.294470 
1 1 1  -26    6    4 o   15.922   0.5399  255.242   17.155  269.057   23.975  240.747   24.558   16.368   0.7324   15.477   0.7934 0.8908081 1.079727 
1 1 1  -26    6    5 o   13.107   0.5631  172.690   14.758  173.030   20.642  172.334   21.107   13.121   0.7866   13.093   0.8060 0.2803898E-01 1.126226 
1 1 1  -26    6    6 o   10.777   0.6175  117.490   13.237  107.108   19.123  127.042   18.342   10.313   0.9271   11.241   0.8159 -0.9275866 1.234968 
1 1 1  -26    6    7 o   24.600   0.5161  607.805   25.393  605.956   36.004  609.635   35.819   24.562   0.7329   24.637   0.7269 -0.7533073E-01 1.032278 
1 1 1  -26    6    8 o   21.361   0.5063  458.220   21.629  463.798   30.705  452.727   30.472   21.490   0.7144   21.232   0.7176 0.2584496 1.012581 
1 1 1  -26    6    9 o   14.261   0.5465  204.759   15.558  194.618   22.282  214.407   21.733   13.913   0.8007   14.609   0.7438 -0.6956043 1.092926 
1 1 1  -26    6   10 o   4.9157   0.9452   24.748   10.514   8.8874   15.155   39.466   14.599   3.6945   1.4336   6.1369   1.2322 -2.442481 1.890423 
1 1 1  -26    6   11 o   18.839   0.5051  356.691   19.014  344.238   27.094  368.777   26.691   18.513   0.7318   19.165   0.6964 -0.6524448 1.010137 
1 1 1  -26    6   12 o   19.114   0.5074  366.838   19.396  368.406   27.307  365.241   27.556   19.155   0.7128   19.072   0.7224 0.8349037E-01 1.014849 
1 1 1  -26    6   13 o   15.497   0.5271  241.074   16.327  228.846   22.830  253.876   23.360   15.094   0.7563   15.900   0.7346 -0.8060398 1.054282 
1 1 1  -26    6   14 o   11.687   0.5649  136.782   13.168  123.430   18.080  151.867   19.218   11.081   0.8159   12.294   0.7816 -1.212978 1.129852 
1 1 1  -26    6   15 o   27.122   0.5050  738.379   27.369  698.165   38.213  780.733   39.216   26.362   0.7248   27.881   0.7033 -1.519041 1.009902 
1 1 1  -26    6   16 o   15.293   0.5063  234.613   15.472  223.254   21.362  247.146   22.440   14.905   0.7166   15.682   0.7155 -0.7773781 1.012631 
1 1 1  -26    6   17 o   28.305   0.5040  805.599   28.519  819.000   39.985  791.722   40.689   28.548   0.7003   28.063   0.7249 0.4843712 1.007966 
1 1 1  -26    6   18 o   20.417   0.4786  418.403   19.526  394.538   27.203  443.768   28.045   19.815   0.6864   21.018   0.6672 -1.202732 0.9572290 
1 1 1  -26    6   19 f   21.815   0.4753  478.490   20.723  493.861   29.108  462.693   29.510   22.173   0.6564   21.457   0.6876 0.7157974 0.9506352 
1 1 1  -26    6   20 o   5.8995   0.8062   36.031   9.3085   31.622   13.130   40.486   13.198   5.4734   1.2295   6.3256   1.0432 -0.8521943 1.612454 
1 1 1  -26    6   21 o   8.5292   0.6091   73.518   10.359   76.225   14.282   70.513   15.048   8.6985   0.8209   8.3600   0.9000 0.3385029 1.218188 
1 1 1  -26    6   22 o   15.094   0.4848  228.912   14.630  224.521   20.366  233.593   21.029   14.945   0.6813   15.243   0.6898 -0.2979679 0.9695584 
1 1 1  -26    6   23 o   15.937   0.5565  254.858   17.150  259.472   28.221  252.156   21.594   16.037   0.8799   15.837   0.6818 0.1997995 1.113080 
1 1 1  -26    6   24 o   29.532   0.6019  879.662   33.906  879.188   57.274  879.918   42.071   29.488   0.9711   29.576   0.7112 -0.8742142E-01 1.203728 
1 1 1  -26    6   25 o   8.5495   0.7138   70.789   11.878   88.631   19.789   60.740   14.852   9.3495   1.0583   7.7495   0.9582 1.600007 1.427647 
1 1 1  -26    6   26 o   5.8879   0.9480   33.956   10.943   54.357   17.879   21.736   13.838   7.1914   1.2905   4.5844   1.3891 2.607021 1.896076 
1 1 1  -26    6   27 o   13.364   0.5770  179.293   14.984  184.010   24.389  176.433   18.992   13.491   0.9039   13.237   0.7174 0.2538195 1.153991 
1 1 1  -26    6   28 o   3.6660   1.0153   6.5524   11.696   16.596   15.160  -8.2188   18.385   4.2115   1.4669   3.1206   1.4042 1.090903 2.030648 
1 1 1  -26    6   29 o   24.310   0.6271  612.855   28.328  640.633   34.684  557.199   49.094   25.217   0.6877   23.403   1.0489 1.813633 1.254219 
1 1 1  -26    6   30 o   8.6098   1.3270   76.315   22.851   76.315   22.851   0.0000   0.0000   8.6098   1.3270  ?   ?       ?      ? 
1 1 1  -26    6   31 o   11.752   1.1042  141.162   25.954  141.162   25.954   0.0000   0.0000   11.752   1.1042  ?   ?       ?      ? 
1 1 1  -26    6   32 o   5.8734   1.1728   37.433   14.427   41.423   20.508   33.523   20.299   6.1603   1.6367   5.5864   1.6802 0.5739188 2.345603 
1 1 1  -26    6   33 o   9.8466   0.8093   99.946   15.935   97.813   22.561  102.068   22.509   9.7382   1.1584   9.9549   1.1306 -0.2167397 1.618661 
1 1 1  -26    6   34 o   6.1176   1.0017   43.923   11.921   27.074   20.918   52.028   14.508   5.1154   1.7249   7.1197   1.0188 -2.004285 2.003311 
1 1 1  -26    6   35 o   8.3822   0.8922   80.434   12.884   59.330   22.434   90.820   15.738   7.3270   1.5776   9.4374   0.8338 -2.110443 1.784401 
1 1 1  -26    6   36 o   11.611   0.6442  136.000   14.499  147.924   24.026  129.170   18.183   11.973   1.0034   11.249   0.8082 0.7233248 1.288383 
1 1 1  -26    6   37 o   20.076   0.6027  421.428   22.554  388.725   38.951  437.923   27.663   19.383   1.0048   20.769   0.6660 -1.386244 1.205470 
1 1 1  -26    6   38 o   2.7696   0.8577  -2.1531   9.2264  -9.5127   14.565   2.7790   11.924   2.6146   1.2044   2.9246   1.2215 -0.3100693 1.715426 
1 1 1  -26    6   39 o   3.1491   0.8774   1.3478   9.5286 -15.4703   13.911   16.214   13.079   2.3251   1.1042   3.9731   1.3637 -1.648035 1.754715 
1 1 1  -26    6   40 o   8.8818   0.6456   82.618   11.422   80.311   16.759   84.619   15.608   8.7463   0.9581   9.0173   0.8655 -0.2709808 1.291113 
1 1 1  -26    6   41 o   8.3785   0.6582   74.125   10.969   67.592   15.806   80.194   15.234   7.9947   0.9885   8.7623   0.8693 -0.7675929 1.316401 
1 1 1  -26    6   42 o   7.8437   0.6834   65.414   10.706   63.762   15.408   66.956   14.886   7.7335   0.9962   7.9539   0.9358 -0.2203932 1.366739 
1 1 1  -26    6   43 f   14.024   0.5448  205.277   15.229  209.680   22.582  201.604   20.624   14.139   0.7985   13.909   0.7414 0.2302103 1.089652 
1 1 1  -26    6   44 o   3.8933   1.0006   16.365   9.8778   19.509   15.857   14.370   12.627   4.1257   1.4938   3.6609   1.3319 0.4647527 2.001297 
1 1 1  -26    7    1 o   20.785   0.6673  436.670   25.557  438.962   30.726  431.524   46.040   20.904   0.7349   20.665   1.1139 0.2385426 1.334542 
1 1 1  -26    7    2 o   20.894   0.6590  438.835   25.483  437.308   30.675  442.237   45.780   20.864   0.7351   20.924   1.0939 -0.5976486E-01 1.317979 
1 1 1  -26    7    3 o   25.287   0.6520  637.321   30.783  625.647   37.198  662.685   54.832   24.955   0.7453   25.620   1.0701 -0.6649075 1.304089 
1 1 1  -26    7    4 o   9.8310   0.6699   98.086   13.013  115.854   18.446   80.483   18.361   10.730   0.8595   8.9317   1.0278 1.798629 1.339872 
1 1 1  -26    7    5 o   26.652   0.5240  713.602   27.934  711.523   39.503  715.682   39.505   26.613   0.7422   26.691   0.7401 -0.7801437E-01 1.048093 
1 1 1  -26    7    6 o   17.633   0.5222  312.565   18.396  295.586   26.018  329.537   26.013   17.151   0.7585   18.114   0.7180 -0.9627399 1.044462 
1 1 1  -26    7    7 o   7.0729   0.8172   51.149   11.274   57.439   16.406   45.521   15.518   7.5413   1.0878   6.6044   1.2197 0.9369340 1.634319 
1 1 1  -26    7    8 o   35.934   0.5682  1298.67   40.809  1356.94   57.839  1240.91   57.586   36.741   0.7871   35.127   0.8197 1.613609 1.136408 
1 1 1  -26    7    9 o   11.587   0.5949  135.454   13.741  125.190   19.661  145.256   19.213   11.153   0.8814   12.020   0.7992 -0.8674622 1.189783 
1 1 1  -26    7   10 o   31.684   0.5373  1008.54   34.049  1005.45   48.083  1011.64   48.221   31.635   0.7600   31.732   0.7598 -0.9724045E-01 1.074642 
1 1 1  -26    7   11 o   18.711   0.5050  351.072   18.885  368.130   27.235  335.273   26.209   19.149   0.7111   18.274   0.7171 0.8751373 1.009940 
1 1 1  -26    7   12 o   18.172   0.5143  331.545   18.684  330.765   26.086  332.366   26.773   18.151   0.7186   18.193   0.7358 -0.4209518E-01 1.028503 
1 1 1  -26    7   13 o   28.501   0.5167  815.832   29.452  824.572   41.626  807.071   41.676   28.655   0.7263   28.348   0.7351 0.3071709 1.033411 
1 1 1  -26    7   14 o   30.323   0.5222  924.117   31.665  936.204   44.507  911.727   45.060   30.526   0.7290   30.121   0.7480 0.4054127 1.044467 
1 1 1  -26    7   15 o   32.509   0.5316  1062.39   34.555  1026.48   48.513  1099.36   49.231   31.950   0.7592   33.068   0.7444 -1.118294 1.063249 
1 1 1  -26    7   16 o   35.044   0.5443  1235.21   38.126  1177.62   53.520  1294.55   54.325   34.211   0.7822   35.876   0.7571 -1.665157 1.088602 
1 1 1  -26    7   17 o   13.413   0.5243  179.849   14.016  161.557   19.069  201.342   20.671   12.674   0.7523   14.151   0.7304 -1.477092 1.048518 
1 1 1  -26    7   18 o   17.115   0.4856  293.792   16.607  279.201   22.930  309.892   24.086   16.668   0.6878   17.561   0.6858 -0.8924904 0.9712915 
1 1 1  -26    7   19 o   22.643   0.4764  514.717   21.556  487.493   30.012  543.728   30.982   22.024   0.6813   23.262   0.6659 -1.238228 0.9527159 
1 1 1  -26    7   20 o   17.286   0.4706  300.217   16.261  286.522   22.843  314.285   23.152   16.885   0.6765   17.687   0.6545 -0.8019524 0.9412526 
1 1 1  -26    7   21 o   15.288   0.4815  234.885   14.684  212.808   20.509  258.105   21.033   14.548   0.7049   16.027   0.6562 -1.479524 0.9630166 
1 1 1  -26    7   22 o   19.913   0.5720  408.784   21.552  369.207   36.007  430.880   26.904   19.119   0.9417   20.708   0.6496 -1.589411 1.144010 
1 1 1  -26    7   23 o   7.6435   0.7534   57.642   11.363   69.922   17.905   49.362   14.703   8.3061   1.0778   6.9810   1.0531 1.325120 1.506861 
1 1 1  -26    7   24 o   18.356   0.5789  336.284   20.122  350.195   34.863  329.336   24.640   18.616   0.9364   18.097   0.6808 0.5183086 1.157706 
1 1 1  -26    7   25 o   21.903   0.5877  471.734   24.082  518.674   43.249  450.639   28.993   22.641   0.9551   21.164   0.6850 1.476978 1.175334 
1 1 1  -26    7   26 o   6.2373   1.1758   40.854   14.130   0.0000   0.0000   40.854   14.130  ?   ?    6.2373   1.1758      ?      ? 
1 1 1  -26    7   27 o   9.1731   0.8905   85.403   16.252   74.286   22.059   98.601   24.035   8.5191   1.2947   9.8270   1.2229 -1.307904 1.780942 
1 1 1  -26    7   28 o   15.749   0.7021  251.675   22.108  246.425   30.822  257.239   31.728   15.581   0.9891   15.917   0.9967 -0.3363953 1.404160 
1 1 1  -26    7   29 o   24.793   0.7071  626.067   34.920  690.143   49.408  562.113   49.361   26.084   0.9471   23.502   1.0502 2.581619 1.414156 
1 1 1  -26    7   30 o   21.756   0.9742  481.111   42.390  481.111   42.390   0.0000   0.0000   21.756   0.9742  ?   ?       ?      ? 
1 1 1  -26    7   31 o   9.2164   1.2584   87.460   23.196   87.460   23.196   0.0000   0.0000   9.2164   1.2584  ?   ?       ?      ? 
1 1 1  -26    7   32 o   6.0052   1.0387   35.734   12.373   23.515   15.514   57.090   20.509   4.7365   1.4774   7.2738   1.4605 -2.537352 2.077459 
1 1 1  -26    7   33 o   13.532   0.6523  191.501   16.939  206.242   21.671  168.355   27.156   14.262   0.7598   12.802   1.0606 1.459690 1.304646 
1 1 1  -26    7   34 o   19.144   0.6867  376.104   26.249  357.623   37.515  393.829   36.740   18.666   1.0049   19.622   0.9362 -0.9554539 1.373419 
1 1 1  -26    7   35 o   15.589   0.5948  240.898   17.601  271.174   30.817  226.240   21.443   16.251   0.9482   14.927   0.7183 1.323910 1.189524 
1 1 1  -26    7   36 o   2.6671   0.8439  -6.5629   9.7267 -21.0731   15.953   2.0232   12.272   2.4061   1.1536   2.9280   1.2321 -0.5219111 1.687866 
1 1 1  -26    7   37 o   4.7891   1.0613   24.761   10.960   24.272   18.868   25.009   13.464   4.8020   1.6381   4.7762   1.3497 0.2578402E-01 2.122535 
1 1 1  -26    7   38 o   16.308   0.6044  274.522   18.556  271.307   32.038  276.145   22.762   16.156   0.9915   16.461   0.6914 -0.3044491 1.208764 
1 1 1  -26    7   39 o   4.0083   0.9753   16.669   9.4825   14.162   14.546   18.522   12.505   3.8714   1.4263   4.1453   1.3306 -0.2738795 1.950599 
1 1 1  -26    7   40 o   5.4108   0.8760   33.920   9.9789   16.559   14.643   48.972   13.635   4.0133   1.4377   6.8083   1.0014 -2.795021 1.752064 
1 1 1  -26    7   41 o   4.0608   0.8801   15.797   9.2537   31.726   13.103  -0.0539   13.071   5.2916   1.2568   2.8300   1.2324 2.461589 1.760214 
1 1 1  -26    7   42 o   10.591   0.6100  117.672   12.746  120.148   19.765  115.910   16.677   10.644   0.9285   10.537   0.7913 0.1068640 1.219932 
1 1 1  -26    7   43 o   13.968   0.5543  205.445   15.339  196.596   22.998  212.535   20.586   13.646   0.8427   14.290   0.7203 -0.6444759 1.108572 
1 1 1  -26    7   44 o   5.6406   0.9180   37.406   10.035   40.377   15.570   35.295   13.125   5.7881   1.3668   5.4931   1.2258 0.2949958 1.835953 
1 1 1  -26    8    1 o   7.3837   0.8106   55.057   11.966   56.680   17.220   53.541   16.641   7.4886   1.1497   7.2787   1.1431 0.2098999 1.621298 
1 1 1  -26    8    2 o   15.060   0.5511  227.851   16.590  217.275   23.230  238.859   23.700   14.703   0.7900   15.418   0.7686 -0.7150784 1.102207 
1 1 1  -26    8    3 o   24.995   0.5259  627.550   26.260  589.328   36.819  667.121   37.463   24.218   0.7602   25.772   0.7268 -1.554176 1.051714 
1 1 1  -26    8    4 o   4.4252   1.0750   18.062   12.496   27.647   15.012  -3.5683   22.552   5.1361   1.4158   3.7142   1.6181 1.421847 2.150089 
1 1 1  -26    8    5 o   21.254   0.6429  453.971   25.345  452.528   30.565  457.148   45.344   21.227   0.7200   21.281   1.0654 -0.5396080E-01 1.285811 
1 1 1  -26    8    6 o   6.4767   1.0537   51.841   13.729   66.959   16.378   16.109   25.179   8.1490   1.0049   4.8045   1.8525 3.344544 2.107496 
1 1 1  -26    8    7 o   17.802   0.5196  317.851   18.458  348.626   26.627  289.383   25.610   18.633   0.7145   16.972   0.7545 1.660854 1.039109 
1 1 1  -26    8    8 f   23.656   0.5104  561.905   24.145  562.133   34.431  561.685   33.867   23.660   0.7276   23.652   0.7160 0.7858276E-02 1.020815 
1 1 1  -26    8    9 o   14.015   0.5498  197.335   15.410  200.099   21.846  194.597   21.740   14.113   0.7740   13.917   0.7811 0.1959753 1.099607 
1 1 1  -26    8   10 o   28.659   0.5237  824.965   30.009  847.125   42.428  802.782   42.450   29.046   0.7304   28.272   0.7507 0.7737122 1.047410 
1 1 1  -26    8   11 f   13.161   0.5524  174.646   14.469  155.259   20.499  193.892   20.424   12.427   0.8248   13.895   0.7349 -1.467940 1.104727 
1 1 1  -26    8   12 o   30.019   0.5251  905.264   31.522  898.065   44.587  912.458   44.571   29.899   0.7456   30.139   0.7394 -0.2397747 1.050102 
1 1 1  -26    8   13 o   46.792   0.6370  2205.68   59.613  2221.92   84.094  2189.28   84.517   46.968   0.8952   46.617   0.9065 0.3505096 1.274049 
1 1 1  -26    8   14 o   33.826   0.5412  1150.71   36.607  1151.60   51.425  1149.80   52.122   33.840   0.7598   33.811   0.7708 0.2917099E-01 1.082336 
1 1 1  -26    8   15 o   30.965   0.5230  963.797   32.383  945.857   45.308  982.531   46.299   30.670   0.7386   31.259   0.7406 -0.5885048 1.045961 
1 1 1  -26    8   16 o   6.3649   0.8572   44.033   10.375   54.245   13.808   30.793   15.724   7.3321   0.9416   5.3978   1.4327 1.934346 1.714418 
1 1 1  -26    8   17 o   13.825   0.5166  193.652   14.175  210.602   19.493  174.631   20.650   14.478   0.6732   13.173   0.7838 1.305253 1.033230 
1 1 1  -26    8   18 o   15.209   0.4987  233.337   15.110  243.743   20.766  221.627   22.028   15.575   0.6666   14.843   0.7420 0.7317972 0.9974929 
1 1 1  -26    8   19 o   22.266   0.4800  497.844   21.304  444.625   29.608  554.971   30.676   21.029   0.7040   23.503   0.6526 -2.473953 0.9599295 
1 1 1  -26    8   20 o   4.4167   0.9845   19.379   9.7160   23.210   14.530   16.281   13.067   4.7373   1.4208   4.0961   1.3632 0.6411643 1.968999 
1 1 1  -26    8   21 o   18.091   0.5780  312.690   19.798  382.788   35.383  280.742   23.887   19.474   0.9085   16.707   0.7149 2.767200 1.155998 
1 1 1  -26    8   22 o   5.3688   1.2651   30.506   13.362   0.0000   0.0000   30.506   13.362  ?   ?    5.3688   1.2651      ?      ? 
1 1 1  -26    8   23 o   20.037   0.6714  403.608   26.905   0.0000   0.0000  403.608   26.905  ?   ?    20.037   0.6714      ?      ? 
1 1 1  -26    8   24 o   20.320   0.6696  415.249   27.213   0.0000   0.0000  415.249   27.213  ?   ?    20.320   0.6696      ?      ? 
1 1 1  -26    8   25 o   14.000   0.7193  197.337   20.141   0.0000   0.0000  197.337   20.141  ?   ?    14.000   0.7193      ?      ? 
1 1 1  -26    8   26 o   3.2514   1.2926   5.8745   12.578   0.0000   0.0000   5.8745   12.578  ?   ?    3.2514   1.2926      ?      ? 
1 1 1  -26    8   27 o   21.234   0.6984  458.443   29.564  500.252   41.782  416.524   41.837   22.220   0.9402   20.248   1.0331 1.971933 1.396860 
1 1 1  -26    8   28 o   13.038   0.7599  173.480   19.702  196.362   28.056  151.219   27.673   13.902   1.0091   12.174   1.1365 1.727928 1.519833 
1 1 1  -26    8   29 o   27.997   0.6449  811.833   33.456  843.342   40.794  747.100   58.470   28.921   0.7053   27.072   1.0799 1.848886 1.289792 
1 1 1  -26    8   30 o   21.129   0.7035  450.392   29.727  450.392   29.727   0.0000   0.0000   21.129   0.7035  ?   ?       ?      ? 
1 1 1  -26    8   31 o   14.920   0.6529  238.414   18.133  267.656   22.811  188.227   29.885   16.282   0.7005   13.558   1.1021 2.723494 1.305900 
1 1 1  -26    8   32 o   8.1359   0.8942   71.706   13.630   80.733   17.858   59.106   21.097   8.8828   1.0052   7.3890   1.4792 1.493826 1.788413 
1 1 1  -26    8   33 o   9.4273   0.7956   92.415   14.408   94.490   18.160   88.891   23.669   9.6140   0.9445   9.2407   1.2807 0.3733292 1.591281 
1 1 1  -26    8   34 o   12.200   0.6793  152.401   15.993  151.829   20.133  153.380   26.330   12.209   0.8245   12.192   1.0798 0.1705456E-01 1.358608 
1 1 1  -26    8   35 o   3.6573   1.0244   8.2298   10.604   12.835   18.391   5.9360   12.979   4.0701   1.5793   3.2444   1.3051 0.8257251 2.048801 
1 1 1  -26    8   36 o   7.4393   0.8864   61.966   11.969   49.887   19.845   68.871   15.005   6.6936   1.5174   8.1849   0.9166 -1.491275 1.772762 
1 1 1  -26    8   37 o   4.3259   0.9864   20.377   10.580   3.7895   18.541   28.386   12.883   3.5695   1.5089   5.0824   1.2708 -1.512835 1.972739 
1 1 1  -26    8   38 o   6.9155   0.9370   53.609   11.989   47.338   20.189   57.026   14.901   6.4351   1.5802   7.3959   1.0074 -0.9607916 1.873982 
1 1 1  -26    8   39 o   6.5276   0.8060   45.968   10.296   43.421   14.463   48.584   14.660   6.2820   1.1948   6.7731   1.0822 -0.4911194 1.612032 
1 1 1  -26    8   40 o   5.7841   0.8992   37.435   10.174   47.430   14.947   28.806   13.888   6.5491   1.1848   5.0191   1.3529 1.529980 1.798308 
1 1 1  -26    8   41 o   11.464   0.5731  137.069   13.028  159.779   18.676  115.544   18.182   12.422   0.7517   10.505   0.8654 1.916896 1.146274 
1 1 1  -26    8   42 o   3.4022   0.9824   7.9202   10.330   9.9292   16.718   6.6792   13.139   3.6153   1.4715   3.1890   1.3020 0.4263778 1.964873 
1 1 1  -26    8   43 o   5.4474   0.9942   34.933   10.570   38.508   17.761   32.973   13.153   5.5771   1.5411   5.3177   1.2566 0.2593765 1.988485 
1 1 1  -26    9    1 o   25.769   0.5307  666.905   27.348  663.489   38.441  670.406   38.916   25.703   0.7478   25.836   0.7532 -0.1328392 1.061344 
1 1 1  -26    9    2 o   6.0913   0.8976   40.446   11.397   66.882   15.920   12.658   16.322   8.1481   0.9769   4.0345   1.5060 4.113620 1.795127 
1 1 1  -26    9    3 f   5.5023   0.9346   31.751   11.194   48.895   15.475   12.936   16.211   6.9593   1.1118   4.0454   1.5027 2.913904 1.869299 
1 1 1  -26    9    4 o   24.851   0.5210  620.143   25.895  617.128   36.540  623.186   36.702   24.790   0.7370   24.911   0.7367 -0.1214294 1.042033 
1 1 1  -26    9    5 o   11.017   0.6187  122.070   13.622  128.616   19.413  115.721   19.119   11.309   0.8583   10.724   0.8914 0.5842829 1.237468 
1 1 1  -26    9    6 o   8.7943   0.6920   77.826   12.125   68.847   16.823   87.532   17.492   8.2644   1.0178   9.3242   0.9380 -1.059787 1.384092 
1 1 1  -26    9    7 o   22.083   0.5100  489.320   22.515  510.384   32.237  469.259   31.460   22.547   0.7149   21.618   0.7276 0.9290047 1.020048 
1 1 1  -26    9    8 o   4.3824   1.0358   18.253   10.879   12.544   15.901   23.276   14.916   3.9972   1.4876   4.7677   1.4417 -0.7705061 2.071587 
1 1 1  -26    9    9 f   24.621   0.5093  608.579   25.076  623.498   35.740  594.114   35.192   24.919   0.7171   24.324   0.7234 0.5951595 1.018617 
1 1 1  -26    9   10 o   37.516   0.5734  1415.14   43.023  1426.24   60.784  1403.99   60.903   37.664   0.8069   37.367   0.8149 0.2968979 1.146837 
1 1 1  -26    9   11 o   17.324   0.5136  302.099   17.759  285.092   25.379  318.419   24.860   16.842   0.7534   17.806   0.6981 -0.9635201 1.027120 
1 1 1  -26    9   12 o   8.9349   0.6489   80.158   11.534   92.601   16.848   69.183   15.822   9.5879   0.8786   8.2818   0.9552 1.306037 1.297849 
1 1 1  -26    9   13 o   10.628   0.6005  113.745   12.762  111.831   17.952  115.700   18.146   10.537   0.8519   10.718   0.8465 -0.1812086 1.200922 
1 1 1  -26    9   14 o   9.4326   0.6173   90.225   11.570   98.815   16.052   80.938   16.691   9.9078   0.8101   8.9574   0.9317 0.9504337 1.234628 
1 1 1  -26    9   15 o   30.438   0.5234  931.608   31.864  938.119   45.251  925.204   44.876   30.543   0.7408   30.333   0.7397 0.2107430 1.046870 
1 1 1  -26    9   16 o   18.484   0.5062  343.177   18.703  354.960   26.941  332.214   25.986   18.790   0.7169   18.178   0.7147 0.6117134 1.012331 
1 1 1  -26    9   17 o   17.859   0.5021  320.696   17.932  317.928   25.459  323.422   25.262   17.782   0.7159   17.936   0.7042 -0.1545658 1.004176 
1 1 1  -26    9   18 o   13.434   0.6553  181.072   16.723  185.683   28.681  178.697   20.585   13.544   1.0588   13.324   0.7725 0.2194138 1.310642 
1 1 1  -26    9   19 o   19.251   0.6181  381.527   22.265  350.859   38.228  397.273   27.391   18.623   1.0264   19.880   0.6889 -1.256546 1.236130 
1 1 1  -26    9   20 f   3.9479   1.0528   9.9569   10.675   18.782   19.339   6.0901   12.801   4.6022   1.6519   3.2935   1.3057 1.308747 2.105580 
1 1 1  -26    9   21 o   12.817   0.7400  165.319   18.970   0.0000   0.0000  165.319   18.970  ?   ?    12.817   0.7400      ?      ? 
1 1 1  -26    9   22 o   17.140   0.6826  295.390   23.399   0.0000   0.0000  295.390   23.399  ?   ?    17.140   0.6826      ?      ? 
1 1 1  -26    9   23 o   24.383   0.6806  597.895   33.188   0.0000   0.0000  597.895   33.188  ?   ?    24.383   0.6806      ?      ? 
1 1 1  -26    9   24 o   25.182   0.6859  638.071   34.546   0.0000   0.0000  638.071   34.546  ?   ?    25.182   0.6859      ?      ? 
1 1 1  -26    9   25 f   6.6357   1.0667   39.421   12.443   66.673   25.461   30.871   14.262   7.8828   1.6671   5.3885   1.3312 2.494370 2.133326 
1 1 1  -26    9   26 o   17.587   0.6262  314.988   20.648  319.313   25.256  306.269   35.858   17.805   0.7092   17.369   1.0323 0.4367943 1.252424 
1 1 1  -26    9   27 o   40.761   0.7411  1706.73   56.149  1737.57   68.254  1642.16   98.759   41.467   0.8230   40.055   1.2328 1.412472 1.482267 
1 1 1  -26    9   28 o   15.847   0.6416  256.944   19.125  262.036   23.505  246.969   32.897   16.119   0.7291   15.576   1.0560 0.5426483 1.283273 
1 1 1  -26    9   29 o   28.033   0.6418  812.484   33.410  841.100   40.769  753.966   58.300   28.877   0.7059   27.189   1.0721 1.688387 1.283655 
1 1 1  -26    9   30 o   18.279   0.6203  345.259   21.294  358.619   26.275  319.690   36.348   18.852   0.6969   17.706   1.0264 1.145462 1.240634 
1 1 1  -26    9   31 o   16.826   0.6100  291.844   19.541  302.395   24.441  273.151   32.533   17.297   0.7065   16.355   0.9946 0.9424725 1.220016 
1 1 1  -26    9   32 o   19.208   0.5931  375.507   21.721  376.346   26.963  373.954   36.663   19.287   0.6990   19.128   0.9584 0.1586666 1.186179 
1 1 1  -26    9   33 o   5.8469   0.9949   39.456   12.616   55.878   16.375   15.468   19.791   7.3583   1.1127   4.3356   1.6495 3.022683 1.989740 
1 1 1  -26    9   34 o   3.4653   1.0220   4.2634   11.707   5.7267   15.390   2.2536   18.036   3.4450   1.4081   3.4857   1.4816 -0.4069352E-01 2.044005 
1 1 1  -26    9   35 o   11.808   0.7713  145.993   18.019  124.634   25.843  166.199   25.136   10.922   1.1831   12.694   0.9901 -1.772282 1.542696 
1 1 1  -26    9   36 o   9.8564   0.7049   96.596   13.405  115.505   22.825   86.641   16.561   10.534   1.0834   9.1789   0.9022 1.355140 1.409827 
1 1 1  -26    9   37 f   6.6334   0.9373   51.768   11.556   35.177   19.150   61.269   14.493   5.5710   1.6210   7.6957   0.9416 -2.124635 1.874623 
1 1 1  -26    9   38 o   17.692   0.5926  326.480   19.881  310.362   33.465  335.271   24.715   17.260   0.9695   18.124   0.6818 -0.8640957 1.185216 
1 1 1  -26    9   39 o   11.573   0.5667  138.673   13.069  154.412   18.708  123.672   18.264   12.233   0.7647   10.914   0.8367 1.318376 1.133483 
1 1 1  -26    9   40 o   2.3413   0.7613  -8.7554   8.4303 -16.2937   12.087  -1.6156   11.764   2.0660   0.9941   2.6165   1.1534 -0.5504866 1.522659 
1 1 1  -26    9   41 o   9.1842   0.6927   87.637   12.561  103.628   19.789   76.847   16.255   9.8557   1.0039   8.5127   0.9548 1.343007 1.385446 
1 1 1  -26    9   42 o   11.611   0.6201  142.701   14.379  143.057   20.911  142.383   19.803   11.607   0.9008   11.615   0.8525 -0.7998466E-02 1.240242 
1 1 1  -26    9   43 o   3.2776   0.9706   5.2805   10.949   12.428   15.695  -1.4953   15.281   3.6555   1.4469   2.8997   1.2943 0.7558007 1.941269 
1 1 1  -26   10    1 o   10.624   0.6353  113.970   13.461  120.634   18.743  106.872   19.343   10.949   0.8559   10.299   0.9391 0.6499872 1.270611 
1 1 1  -26   10    2 o   9.6347   0.6907   94.543   13.087   74.750   18.481  114.452   18.535   8.6047   1.0739   10.665   0.8690 -2.060122 1.381464 
1 1 1  -26   10    3 o   5.0012   0.9896   25.240   10.982   38.603   15.683   12.381   15.384   6.0543   1.3314   3.9480   1.4644 2.106365 1.979152 
1 1 1  -26   10    4 o   24.384   0.5211  597.186   25.411  596.712   35.678  597.674   36.201   24.375   0.7319   24.393   0.7420 -0.1815796E-01 1.042246 
1 1 1  -26   10    5 o   24.816   0.5162  618.547   25.619  621.883   36.009  615.127   36.455   24.884   0.7235   24.747   0.7366 0.1374531 1.032480 
1 1 1  -26   10    6 o   30.784   0.5391  952.189   33.184  925.989   46.737  978.825   47.124   30.356   0.7698   31.213   0.7549 -0.8569469 1.078186 
1 1 1  -26   10    7 o   7.6066   0.8074   59.573   11.671   77.728   17.004   43.403   16.047   8.7816   0.9682   6.4317   1.2924 2.349874 1.614796 
1 1 1  -26   10    8 o   20.964   0.5065  441.815   21.215  430.983   30.419  452.073   29.603   20.711   0.7344   21.217   0.6976 -0.5055714 1.012908 
1 1 1  -26   10    9 o   23.571   0.5106  558.432   24.060  541.690   34.078  575.074   33.975   23.217   0.7339   23.926   0.7100 -0.7084961 1.021130 
1 1 1  -26   10   10 o   23.313   0.5057  546.250   23.577  540.809   33.517  551.579   33.170   23.197   0.7224   23.429   0.7079 -0.2321854 1.011438 
1 1 1  -26   10   11 o   17.823   0.5277  317.237   18.745  354.538   27.795  286.123   25.386   18.778   0.7401   16.868   0.7525 1.910355 1.055468 
1 1 1  -26   10   12 o   15.684   0.5373  247.511   16.726  246.737   25.233  248.117   22.339   15.657   0.8058   15.712   0.7109 -0.5504322E-01 1.074576 
1 1 1  -26   10   13 o   11.358   0.5969  128.423   13.480  145.775   20.414  115.009   17.950   12.030   0.8485   10.686   0.8399 1.343815 1.193859 
1 1 1  -26   10   14 o   4.7588   1.1182   20.766   11.864   27.608   20.735   17.436   14.467   5.2558   1.7157   4.2618   1.4345 0.9940710 2.236353 
1 1 1  -26   10   15 o   11.466   0.6955  127.613   15.312  151.243   26.372  115.595   18.806   12.223   1.0787   10.708   0.8781 1.515291 1.390957 
1 1 1  -26   10   16 o   16.518   0.6080  274.267   19.090  277.437   32.590  272.611   23.553   16.570   0.9834   16.466   0.7152 0.1046658 1.215969 
1 1 1  -26   10   17 o   9.4441   0.9551  108.854   14.637   56.731   25.061  135.836   18.031   7.2716   1.7454   11.617   0.7761 -4.345046 1.910179 
1 1 1  -26   10   18 o   18.998   0.6070  363.319   21.786  365.585   37.618  362.176   26.724   19.018   0.9890   18.979   0.7041 0.3866386E-01 1.214023 
1 1 1  -26   10   19 o   7.2422   0.9776   58.043   12.926   44.527   21.939   65.229   15.997   6.4526   1.6826   8.0318   0.9958 -1.579210 1.955207 
1 1 1  -26   10   20 o   38.540   0.8053  1496.35   62.071   0.0000   0.0000  1496.35   62.071  ?   ?    38.540   0.8053      ?      ? 
1 1 1  -26   10   21 o   7.4782   0.9706   63.084   12.682   46.866   22.828   70.323   15.252   6.6112   1.7127   8.3453   0.9138 -1.734105 1.941234 
1 1 1  -26   10   22 o   9.7632   0.7296   95.847   13.273   98.510   23.646   94.623   16.037   9.8392   1.2016   9.6871   0.8278 0.1520824 1.459146 
1 1 1  -26   10   23 o   16.124   0.5864  258.691   18.001  274.016   30.957  250.863   22.126   16.459   0.9404   15.788   0.7007 0.6707096 1.172774 
1 1 1  -26   10   24 o   20.533   0.5801  421.189   22.521  438.269   39.140  412.736   27.536   20.813   0.9403   20.254   0.6798 0.5591698 1.160259 
1 1 1  -26   10   25 o   21.539   0.7191  473.883   30.683  544.342   43.193  402.107   43.594   23.192   0.9312   19.887   1.0960 3.304531 1.438208 
1 1 1  -26   10   26 o   8.1704   0.9117   70.005   13.799   71.413   17.202   67.464   23.111   8.3835   1.0259   7.9573   1.5074 0.4262691 1.823390 
1 1 1  -26   10   27 o   34.013   0.6803  1187.23   42.970  1211.33   52.220  1136.69   75.622   34.649   0.7536   33.378   1.1328 1.271145 1.360562 
1 1 1  -26   10   28 o   19.380   0.6259  387.578   22.586  400.958   27.618  360.562   39.244   19.944   0.6924   18.817   1.0428 1.126717 1.251735 
1 1 1  -26   10   29 o   17.278   0.6164  300.029   20.167  294.642   24.716  310.760   34.881   17.084   0.7234   17.471   0.9982 -0.3870926 1.232761 
1 1 1  -26   10   30 o   4.4032   1.0284   19.403   10.474   20.741   15.718   18.335   14.048   4.5304   1.4945   4.2760   1.4130 0.2544265 2.056702 
1 1 1  -26   10   31 o   22.447   0.6037  520.522   25.687  539.934   31.988  485.280   43.101   23.109   0.6921   21.784   0.9893 1.324671 1.207337 
1 1 1  -26   10   32 o   14.774   0.6357  224.182   18.041  228.361   22.704  217.021   29.716   15.004   0.7566   14.543   1.0217 0.4617205 1.271329 
1 1 1  -26   10   33 o   3.6967   1.0272   2.3709   11.601  -8.8653   14.501   22.350   19.337   2.6554   1.2152   4.7380   1.6563 -2.082550 2.054328 
1 1 1  -26   10   34 o   14.998   0.6479  239.992   18.051  259.671   22.375  203.312   30.549   15.993   0.6995   14.003   1.0908 1.990699 1.295835 
1 1 1  -26   10   35 o   24.268   0.6094  610.081   27.932  624.784   34.535  582.269   47.498   24.797   0.6964   23.740   1.0004 1.057476 1.218894 
1 1 1  -26   10   36 o   7.0653   0.9374   57.702   11.810   44.259   20.710   64.181   14.377   6.2383   1.6387   7.8922   0.9109 -1.653913 1.874845 
1 1 1  -26   10   37 o   5.4515   1.0045   35.703   11.414   20.489   19.221   43.989   14.185   4.5274   1.6438   6.3756   1.1550 -1.848173 2.009004 
1 1 1  -26   10   38 o   7.3924   0.9108   58.997   12.997   64.417   20.375   55.278   16.876   7.5861   1.3943   7.1987   1.1722 0.3873763 1.821579 
1 1 1  -26   10   39 o   3.4171   0.9819   5.7811   10.946   14.454   15.540  -2.7586   15.421   3.8992   1.4668   2.9351   1.3058 0.9640651 1.963811 
1 1 1  -26   10   40 o   13.213   0.5529  180.501   14.586  169.432   19.961  193.184   21.366   12.780   0.7809   13.645   0.7829 -0.8651772 1.105801 
1 1 1  -26   10   41 o   11.729   0.7566  152.818   16.816  164.788   21.310  133.060   27.378   12.518   0.8512   10.941   1.2512 1.577106 1.513283 
1 1 1  -26   10   42 o   7.6881   1.0353   73.688   14.881   86.943   19.229   53.898   23.497   8.9225   1.0776   6.4537   1.7681 2.468801 2.070615 
1 1 1  -26   10   43 o   4.2279   1.0793   21.010   11.597   21.889   14.828   19.626   18.609   4.2790   1.4522   4.1768   1.5970 0.1021791 2.158573 
1 1 1  -26   11    1 o   18.595   0.5328  347.561   19.806  333.006   27.721  362.738   28.307   18.196   0.7617   18.994   0.7452 -0.7972813 1.065585 
1 1 1  -26   11    2 o   10.358   0.6423  108.109   13.289  107.555   18.307  108.726   19.319   10.332   0.8860   10.384   0.9303 -0.5203724E-01 1.284674 
1 1 1  -26   11    3 o   6.4698   0.9021   44.043   11.415   24.462   15.761   65.639   16.553   4.8787   1.4835   8.0610   1.0267 -3.182274 1.804152 
1 1 1  -26   11    4 o   16.869   0.5304  286.091   17.893  290.305   25.356  281.911   25.253   16.993   0.7461   16.745   0.7541 0.2484322 1.060773 
1 1 1  -26   11    5 o   22.910   0.5154  528.035   23.591  549.319   33.151  506.197   33.579   23.381   0.7089   22.439   0.7482 0.9426308 1.030749 
1 1 1  -26   11    6 o   11.832   0.6267  140.703   14.765  144.839   22.075  137.355   19.862   11.986   0.9209   11.679   0.8503 0.3067808 1.253429 
1 1 1  -26   11    7 o   44.175   0.6322  1966.94   55.810  2068.03   79.373  1868.08   78.489   45.305   0.8760   43.046   0.9117 2.259285 1.264328 
1 1 1  -26   11    8 o   6.7530   0.9604   46.933   12.330   54.335   19.636   42.114   15.844   7.1803   1.4176   6.3256   1.2959 0.8547835 1.920701 
1 1 1  -26   11    9 o   39.987   0.7248  1595.72   54.651  1676.28   95.679  1556.71   66.581   40.660   1.1766   39.313   0.8468 1.346443 1.449626 
1 1 1  -26   11   10 o   7.4311   1.0281   49.417   13.342   81.305   26.912   39.024   15.363   8.7793   1.5913   6.0830   1.3021 2.696301 2.056174 
1 1 1  -26   11   11 o   4.7642   1.1157   8.3633   12.284   47.284   25.306  -3.6363   14.051   6.6581   1.8394   2.8703   1.2631 3.787759 2.231329 
1 1 1  -26   11   12 o   10.443   0.9620  128.713   15.659   83.942   30.262  145.085   18.300   8.8762   1.7668   12.009   0.7619 -3.133161 1.924071 
1 1 1  -26   11   13 o   12.726   0.6735  164.052   15.764  161.989   28.476  164.964   18.930   12.644   1.1261   12.807   0.7390 -0.1634102 1.346916 
1 1 1  -26   11   14 o   11.621   0.7465  145.925   15.597  113.691   27.290  161.561   19.007   10.569   1.2911   12.673   0.7499 -2.103832 1.493067 
1 1 1  -26   11   15 o   9.9943   0.7858  104.085   14.658   92.801   25.039  109.968   18.081   9.5444   1.3117   10.444   0.8656 -0.8996439 1.571565 
1 1 1  -26   11   16 o   19.429   0.5018  379.692   19.483  398.286   27.631  361.304   27.477   19.904   0.6941   18.953   0.7248 0.9511299 1.003577 
1 1 1  -26   11   17 o   10.043   0.6319  101.860   12.621  116.126   18.091   88.333   17.617   10.734   0.8427   9.3526   0.9418 1.381326 1.263807 
1 1 1  -26   11   18 o   8.6598   0.7004   75.622   12.111   81.780   17.605   70.089   16.687   8.9948   0.9786   8.3248   1.0022 0.6699066 1.400779 
1 1 1  -26   11   19 f   17.823   0.6321  330.784   20.876  292.121   36.074  350.252   25.597   16.982   1.0621   18.665   0.6857 -1.682884 1.264250 
1 1 1  -26   11   20 o   29.739   0.6225  884.011   35.221  919.663   60.414  865.653   43.351   30.150   1.0019   29.329   0.7391 0.8210602 1.244994 
1 1 1  -26   11   21 o   29.710   0.5982  857.641   34.200  1009.46   58.524  778.909   42.145   31.608   0.9258   27.812   0.7577 3.795742 1.196312 
1 1 1  -26   11   22 o   21.093   0.5805  449.390   23.269  446.927   39.569  450.691   28.769   21.020   0.9412   21.166   0.6796 -0.1459141 1.160917 
1 1 1  -26   11   23 o   20.140   0.5686  403.119   21.993  430.289   37.171  388.483   27.281   20.633   0.9008   19.647   0.6943 0.9853764 1.137284 
1 1 1  -26   11   24 o   16.280   0.6005  270.612   18.348  258.875   31.666  276.543   22.511   15.982   0.9907   16.577   0.6790 -0.5949955 1.201024 
1 1 1  -26   11   25 o   27.462   0.6534  784.057   33.035  819.392   40.143  709.924   58.145   28.519   0.7038   26.405   1.1010 2.114260 1.306759 
1 1 1  -26   11   26 o   3.9705   1.0702   11.632   12.029   17.122   15.252   2.5968   19.565   4.2528   1.4719   3.6882   1.5541 0.5645258 2.140477 
1 1 1  -26   11   27 o   29.813   0.6758  936.576   36.907  996.994   44.948  811.534   64.663   31.443   0.7148   28.183   1.1472 3.260090 1.351658 
1 1 1  -26   11   28 o   12.379   0.7207  162.472   16.655  176.990   20.770  136.324   27.874   13.232   0.7849   11.527   1.2091 1.704404 1.441462 
1 1 1  -26   11   29 o   14.573   0.5279  214.073   15.349  236.543   22.288  193.807   21.167   15.302   0.7283   13.844   0.7645 1.458231 1.055868 
1 1 1  -26   11   30 o   13.908   0.5216  195.407   14.482  212.847   20.933  179.395   20.058   14.506   0.7215   13.310   0.7535 1.195498 1.043216 
1 1 1  -26   11   31 o   12.398   0.5587  156.152   13.834  154.191   20.036  157.939   19.124   12.319   0.8133   12.478   0.7663 -0.1599474 1.117403 
1 1 1  -26   11   32 o   6.8781   1.0120   53.929   13.114   61.828   16.411   39.974   21.813   7.7502   1.0587   6.0060   1.7250 1.744186 2.023962 
1 1 1  -26   11   33 o   15.582   0.7092  250.123   22.092  242.772   31.291  257.428   31.194   15.346   1.0195   15.818   0.9860 -0.4717531 1.418322 
1 1 1  -26   11   34 f   4.5133   1.1462   18.201   13.711   7.9400   19.048   29.235   19.752   3.8369   1.5673   5.1897   1.6730 -1.352738 2.292464 
1 1 1  -26   11   35 o   6.2935   0.9819   40.153   12.401   24.734   15.849   64.495   19.913   4.7750   1.4939   7.8120   1.2745 -3.037085 1.963730 
1 1 1  -26   11   36 o   12.577   0.6937  168.590   16.711  145.701   26.685  183.358   21.434   11.780   1.1326   13.375   0.8013 -1.594853 1.387437 
1 1 1  -26   11   37 o   2.6185   0.8675 -17.5794   11.967  -4.7317   15.945 -34.1495   18.108   2.9342   1.3150   2.3028   1.1317 0.6314008 1.734923 
1 1 1  -26   11   38 o   5.1733   1.1561   31.339   13.759   38.338   18.489   22.653   20.597   5.7186   1.5691   4.6280   1.6984 1.090553 2.312275 
1 1 1  -26   11   39 o   6.2481   1.0229   41.555   13.986   16.330   18.329   76.709   21.638   4.1379   1.5843   8.3583   1.2944 -4.220421 2.045864 
1 1 1  -26   11   40 o   6.7371   1.0364   50.279   13.898   34.447   18.002   73.638   21.867   5.3597   1.5751   8.1146   1.3474 -2.754955 2.072768 
1 1 1  -26   11   41 o   8.4673   0.9841   86.895   15.162  100.678   19.509   65.872   24.094   9.6694   1.0088   7.2653   1.6900 2.404101 1.968194 
1 1 1  -26   11   42 o   7.2791   0.9145   61.073   12.861   75.093   18.664   48.396   17.747   8.2268   1.1344   6.3313   1.4347 1.895486 1.828983 
1 1 1  -26   12    1 o   19.409   0.5509  380.322   21.304  358.869   30.923  399.705   29.393   18.880   0.8189   19.938   0.7371 -1.058046 1.101829 
1 1 1  -26   12    2 o   20.896   0.5239  439.132   21.864  408.575   30.679  470.667   31.167   20.154   0.7611   21.638   0.7202 -1.483894 1.047825 
1 1 1  -26   12    3 o   13.897   0.5644  194.639   15.665  202.927   21.922  185.993   22.391   14.203   0.7718   13.591   0.8237 0.6111679 1.128798 
1 1 1  -26   12    4 o   12.535   0.5724  158.144   14.349  157.201   20.098  159.124   20.493   12.497   0.8041   12.572   0.8150 -0.7508373E-01 1.144887 
1 1 1  -26   12    5 o   7.8789   0.9745   65.604   13.856   61.019   24.358   67.798   16.848   7.5677   1.6554   8.1902   1.0285 -0.6225867 1.948904 
1 1 1  -26   12    6 o   6.8153   1.1373   50.773   13.980   41.728   28.034   53.767   16.129   6.3429   1.9872   7.2876   1.1066 -0.9446144 2.274585 
1 1 1  -26   12    7 o   29.214   0.6628  856.333   36.173  874.484   64.064  847.838   43.827   29.395   1.0897   29.034   0.7548 0.3612366 1.325568 
1 1 1  -26   12    8 o   21.615   0.6555  478.256   25.974  453.544   46.699  489.326   31.255   21.166   1.1032   22.064   0.7083 -0.8986855 1.310962 
1 1 1  -26   12    9 o   27.576   0.6475  762.632   33.305  779.041   59.172  755.023   40.294   27.750   1.0662   27.402   0.7352 0.3481293 1.295097 
1 1 1  -26   12   10 o   24.709   0.6310  606.869   29.106  639.923   52.015  591.800   35.120   25.158   1.0338   24.261   0.7238 0.8965206 1.261965 
1 1 1  -26   12   11 f   21.287   0.6421  458.605   25.188  453.052   45.362  461.080   30.287   21.157   1.0720   21.416   0.7071 -0.2591076 1.284213 
1 1 1  -26   12   12 o   3.5998   1.0008   6.8740   10.491   12.565   16.438   2.9630   13.627   4.0229   1.5095   3.1768   1.3146 0.8460796 2.001650 
1 1 1  -26   12   13 o   19.817   0.5046  394.077   19.980  415.503   29.033  374.800   27.538   20.328   0.7141   19.306   0.7132 1.021168 1.009250 
1 1 1  -26   12   14 o   3.2926   0.9171  -0.5823   9.8597   16.798   15.221 -13.1486   12.942   4.2473   1.4704   2.3378   1.0963 1.909557 1.834113 
1 1 1  -26   12   15 o   21.043   0.5009  444.862   21.045  481.690   30.234  410.247   29.312   21.890   0.6906   20.196   0.7257 1.693954 1.001771 
1 1 1  -26   12   16 o   14.700   0.5316  217.673   15.607  205.774   22.140  229.427   22.005   14.297   0.7743   15.102   0.7285 -0.8051243 1.063158 
1 1 1  -26   12   17 o   27.478   0.5087  760.010   27.930  793.942   39.411  725.775   39.587   28.099   0.7013   26.857   0.7370 1.241108 1.017326 
1 1 1  -26   12   18 o   20.489   0.4987  422.290   20.430  432.395   28.871  412.154   28.915   20.736   0.6961   20.242   0.7142 0.4941254 0.9973705 
1 1 1  -26   12   19 o   15.435   0.6342  229.036   18.463  274.938   33.164  208.419   22.226   16.484   1.0060   14.386   0.7725 2.097149 1.268332 
1 1 1  -26   12   20 o   20.039   0.5972  396.039   22.728  433.620   39.566  377.530   27.767   20.708   0.9553   19.369   0.7168 1.338913 1.194315 
1 1 1  -26   12   21 o   9.8883   0.7868  101.551   14.430   93.209   25.148  105.646   17.619   9.5474   1.3170   10.229   0.8612 -0.6817999 1.573569 
1 1 1  -26   12   22 o   17.859   0.5765  317.217   19.714  337.361   33.514  306.558   24.378   18.266   0.9174   17.452   0.6984 0.8132572 1.153011 
1 1 1  -26   12   23 o   39.829   0.6917  1597.60   52.559  1639.21   89.315  1575.55   65.007   40.148   1.1123   39.510   0.8227 0.6377258 1.383479 
1 1 1  -26   12   24 o   31.666   0.6512  1011.73   38.406  1005.22   46.458  1025.76   68.254   31.578   0.7356   31.755   1.0747 -0.1767197 1.302360 
1 1 1  -26   12   25 o   7.5236   0.9195   56.359   13.211   49.043   16.458   69.613   22.152   6.8196   1.2528   8.2277   1.3462 -1.408137 1.838942 
1 1 1  -26   12   26 o   13.892   0.6594  196.600   17.241  198.390   21.144  193.050   29.781   14.020   0.7541   13.763   1.0819 0.2568045 1.318744 
1 1 1  -26   12   27 o   31.196   0.6820  1025.37   38.830  1086.65   47.095  895.276   68.619   32.817   0.7175   29.575   1.1601 3.241867 1.364065 
1 1 1  -26   12   28 o   33.958   0.6960  1204.63   43.493  1258.08   52.841  1092.35   76.585   35.284   0.7488   32.632   1.1735 2.652657 1.392026 
1 1 1  -26   12   29 o   20.502   0.4853  424.451   19.896  430.688   28.434  418.469   27.848   20.649   0.6885   20.355   0.6841 0.2937202 0.9705673 
1 1 1  -26   12   30 o   12.511   0.5555  158.999   13.862  156.137   20.257  161.519   19.012   12.397   0.8170   12.624   0.7530 -0.2267075 1.111046 
1 1 1  -26   12   31 o   9.2239   0.6988   86.221   12.673   66.371   17.041  110.778   18.955   8.0322   1.0608   10.416   0.9099 -2.383329 1.397599 
1 1 1  -26   12   32 o   21.035   0.5991  456.385   23.903  467.901   29.686  435.153   40.309   21.487   0.6908   20.584   0.9791 0.9031181 1.198293 
1 1 1  -26   12   33 o   10.241   0.8387  109.725   17.133  117.821   24.127  101.491   24.333   10.641   1.1337   9.8400   1.2364 0.8011503 1.677495 
1 1 1  -26   12   34 o   20.758   0.6125  452.823   23.874  477.468   29.616  407.091   40.343   21.682   0.6830   19.834   1.0170 1.847248 1.225052 
1 1 1  -26   12   35 o   5.4064   1.0964   29.989   12.432   20.565   15.633   46.204   20.506   4.4328   1.4912   6.3800   1.6077 -1.947222 2.192787 
1 1 1  -26   12   36 o   5.4049   1.0646   34.673   12.313   42.104   15.375   21.382   20.563   6.1809   1.2856   4.6289   1.6972 1.551982 2.129173 
1 1 1  -26   12   37 o   6.2276   1.0652   45.645   14.384   65.491   19.578   22.367   21.203   7.7952   1.2558   4.6600   1.7211 3.135168 2.130486 
1 1 1  -26   12   38 o   3.8938   1.0913   11.476   13.127   19.327   17.640   1.7313   19.653   4.3096   1.5732   3.4780   1.5129 0.8315918 2.182639 
1 1 1  -26   12   39 o   3.5723   0.9250   4.3394   10.799   26.253   15.207 -17.9564   15.339   4.7662   1.4588   2.3784   1.1379 2.387820 1.850091 
1 1 1  -26   12   40 o   13.101   0.7688  184.069   18.304  190.728   33.831  181.314   21.765   13.053   1.2959   13.149   0.8276 -0.9570408E-01 1.537633 
1 1 1  -26   12   41 o   2.9450   0.9304  -2.5209   11.208   1.6202   16.424  -6.1297   15.332   3.1548   1.3775   2.7352   1.2509 0.4195440 1.860714 
1 1 1  -26   12   42 o   5.5340   1.0406   37.354   12.044   50.594   17.801   26.176   16.357   6.4616   1.4165   4.6064   1.5248 1.855179 2.081237 
1 1 1  -26   13    1 o   7.6447   1.0075   60.602   14.214   61.312   24.615   60.247   17.409   7.5793   1.6690   7.7101   1.1290 -0.1308231 2.014966 
1 1 1  -26   13    2 o   12.452   0.7902  169.909   17.576  125.490   30.512  191.967   21.502   11.093   1.3753   13.811   0.7784 -2.718744 1.580347 
1 1 1  -26   13    3 o   6.9466   1.0384   45.990   13.499   72.102   23.674   33.409   16.433   8.2790   1.4843   5.6142   1.4525 2.664740 2.076729 
1 1 1  -26   13    4 o   12.128   0.7012  144.132   16.366  164.788   27.884  133.278   20.214   12.758   1.0929   11.498   0.8790 1.259334 1.402477 
1 1 1  -26   13    5 o   12.040   0.7362  148.860   16.377  140.512   28.988  152.774   19.848   11.761   1.2324   12.318   0.8056 -0.5576324 1.472331 
1 1 1  -26   13    6 o   16.450   0.6706  261.344   20.369  303.999   37.932  244.060   24.145   17.327   1.0946   15.573   0.7752 1.753607 1.341286 
1 1 1  -26   13    7 o   23.225   0.5280  542.124   24.494  551.224   35.699  534.030   33.670   23.406   0.7626   23.044   0.7305 0.3621521 1.056052 
1 1 1  -26   13    8 o   14.214   0.5789  202.048   16.265  212.595   25.264  194.582   21.256   14.522   0.8698   13.906   0.7643 0.6161709 1.157894 
1 1 1  -26   13    9 o   16.700   0.5411  279.489   18.007  293.600   26.876  267.996   24.255   17.078   0.7869   16.322   0.7430 0.7558193 1.082233 
1 1 1  -26   13   10 o   8.5031   0.7681   73.816   12.723   70.486   20.184   76.012   16.389   8.3296   1.2116   8.6767   0.9445 -0.3470640 1.536190 
1 1 1  -26   13   11 o   6.9216   1.0887   51.616   14.595   55.927   19.349   45.926   22.231   7.2898   1.3776   6.5534   1.6863 0.7363806 2.177482 
1 1 1  -26   13   12 o   20.349   0.6593  422.085   25.183  430.207   30.880  405.954   43.516   20.678   0.7467   20.019   1.0869 0.6593742 1.318635 
1 1 1  -26   13   13 o   26.882   0.6794  753.285   33.397  792.011   40.443  670.260   59.217   28.062   0.7206   25.701   1.1520 2.360788 1.358818 
1 1 1  -26   13   14 o   12.456   0.7533  166.990   17.176  186.953   21.285  129.730   29.080   13.627   0.7810   11.286   1.2883 2.340972 1.506584 
1 1 1  -26   13   15 f   19.708   0.4963  389.830   19.543  410.263   28.354  371.338   26.974   20.199   0.7019   19.217   0.7018 0.9820690 0.9925851 
1 1 1  -26   13   16 o   15.287   0.5181  235.356   15.824  227.901   22.641  242.476   22.126   15.048   0.7523   15.526   0.7125 -0.4788580 1.036182 
1 1 1  -26   13   17 o   6.1875   0.9055   40.972   10.995   28.551   16.015   52.044   15.121   5.2071   1.4722   7.1679   1.0547 -1.960790 1.811073 
1 1 1  -26   13   18 o   10.865   0.7467  111.738   15.167  142.179   27.984   99.076   18.048   11.826   1.1832   9.9049   0.9111 1.920884 1.493324 
1 1 1  -26   13   19 o   2.3506   0.8227 -31.3379   11.163 -27.7548   21.945 -32.5886   12.965   2.8833   1.3744   1.8179   0.9047 1.065401 1.645422 
1 1 1  -26   13   20 o   13.294   0.6962  183.290   16.914  168.017   30.271  190.223   20.395   12.846   1.1783   13.743   0.7420 -0.8968801 1.392455 
1 1 1  -26   13   21 o   24.555   0.6005  618.523   27.921  577.032   47.003  641.146   34.708   23.868   0.9846   25.242   0.6875 -1.373484 1.200916 
1 1 1  -26   13   22 f   19.448   0.5834  378.280   21.719  393.881   36.770  369.920   26.917   19.729   0.9319   19.168   0.7021 0.5603867 1.166797 
1 1 1  -26   13   23 f   7.9368   1.0350   66.686   15.729   38.016   21.408  100.323   23.188   5.9586   1.7081   9.9150   1.1693 -3.956373 2.070052 
1 1 1  -26   13   24 o   23.981   0.6502  608.166   28.289  649.758   34.250  518.898   50.178   25.400   0.6742   22.562   1.1120 2.837986 1.300410 
1 1 1  -26   13   25 o   12.363   0.6842  153.971   15.920  151.663   19.405  158.721   27.842   12.253   0.7919   12.473   1.1161 -0.2198658 1.368476 
1 1 1  -26   13   26 f   40.417   0.7496  1697.89   55.889  1754.62   67.824  1577.85   98.649   41.649   0.8142   39.186   1.2587 2.462837 1.499123 
1 1 1  -26   13   27 o   15.606   0.6223  240.403   18.623  224.959   22.940  270.253   31.892   14.917   0.7689   16.295   0.9786 -1.378215 1.244511 
1 1 1  -26   13   28 o   25.954   0.5036  681.077   26.115  689.255   36.288  672.291   37.612   26.123   0.6946   25.786   0.7293 0.3366280 1.007130 
1 1 1  -26   13   29 o   19.858   0.5048  399.776   20.010  421.219   28.022  377.466   28.583   20.411   0.6864   19.305   0.7403 1.106339 1.009578 
1 1 1  -26   13   30 o   12.189   0.6846  157.690   15.843  174.389   20.218  131.120   25.502   13.108   0.7712   11.270   1.1314 1.837326 1.369230 
1 1 1  -26   13   31 o   9.9870   0.7521  102.342   14.530  100.938   18.313  104.727   23.872   9.9322   0.9219   10.042   1.1886 -0.1095190 1.504246 
1 1 1  -26   13   32 o   19.090   0.6086  377.538   22.009  388.641   27.337  357.083   37.106   19.567   0.6985   18.614   0.9967 0.9536819 1.217144 
1 1 1  -26   13   33 o   18.148   0.5887  336.376   20.531  335.168   25.700  338.508   34.136   18.159   0.7076   18.137   0.9410 0.2197838E-01 1.177412 
1 1 1  -26   13   34 o   7.8270   0.9820   74.996   13.631   94.366   17.194   42.231   22.362   9.5765   0.8977   6.0776   1.7469 3.498905 1.964031 
1 1 1  -26   13   35 o   10.228   0.7739  111.500   15.071  116.533   18.942  102.817   24.879   10.627   0.8912   9.8294   1.2655 0.7978601 1.547843 
1 1 1  -26   13   36 o   13.964   0.6497  200.647   17.407  195.906   21.655  209.305   29.264   13.804   0.7844   14.125   1.0359 -0.3209763 1.299400 
1 1 1  -26   13   37 f   4.9089   1.0937   27.022   12.038   34.129   18.135   21.423   16.097   5.3948   1.5796   4.4230   1.5130 0.9717636 2.187337 
1 1 1  -26   13   38 o   5.2173   1.0271   32.925   12.145   15.066   18.898   45.493   15.853   4.0857   1.5966   6.3488   1.2924 -2.263143 2.054150 
1 1 1  -26   13   39 o   9.2814   0.8770   87.305   15.335  119.402   28.001   73.555   18.327   10.317   1.3571   8.2462   1.1113 2.070518 1.754022 
1 1 1  -26   13   40 o   13.876   0.7196  205.911   18.599  212.408   32.941  202.871   22.534   13.850   1.1892   13.901   0.8105 -0.5098152E-01 1.439140 
1 1 1  -26   13   41 o   4.0266   1.0212   16.440   11.561   2.2902   16.887   28.923   15.861   3.1980   1.3965   4.8551   1.4905 -1.657044 2.042498 
1 1 1  -26   14    1 o   10.586   0.8118  116.607   15.945  105.460   27.658  122.156   19.515   10.167   1.3602   11.005   0.8866 -0.8382692 1.623665 
1 1 1  -26   14    2 o   13.107   0.5763  173.206   15.093  179.320   21.171  166.889   21.521   13.345   0.7932   12.869   0.8361 0.4757471 1.152536 
1 1 1  -26   14    3 o   3.0103   0.8655  -7.8813   10.000 -29.5212   14.040   14.400   14.247   2.0107   0.9898   4.0098   1.4200 -1.999153 1.730967 
1 1 1  -26   14    4 o   27.208   0.5278  744.786   28.720  732.774   40.532  756.897   40.700   26.987   0.7510   27.430   0.7419 -0.4426079 1.055634 
1 1 1  -26   14    5 o   30.415   0.5507  930.834   33.483  974.404   47.834  888.977   46.884   31.115   0.7686   29.715   0.7889 1.400320 1.101443 
1 1 1  -26   14    6 o   4.1301   1.0888   12.787   11.709   17.743   19.414   9.9543   14.679   4.5419   1.6516   3.7182   1.4192 0.8236365 2.177572 
1 1 1  -26   14    7 o   8.6745   0.7733   75.430   13.166   80.322   20.991   72.258   16.905   8.8947   1.1800   8.4543   0.9998 0.4403887 1.546598 
1 1 1  -26   14    8 o   19.476   0.5282  381.406   20.513  384.573   30.243  378.708   27.915   19.546   0.7736   19.405   0.7193 0.1410236 1.056322 
1 1 1  -26   14    9 o   17.914   0.5363  321.077   19.140  343.645   28.663  302.918   25.712   18.477   0.7757   17.352   0.7409 1.124361 1.072640 
1 1 1  -26   14   10 o   11.203   0.6395  126.088   14.188  130.498   21.791  122.842   18.693   11.366   0.9586   11.040   0.8466 0.3262396 1.278949 
1 1 1  -26   14   11 o   12.510   0.5956  155.663   14.785  174.372   22.719  141.920   19.472   13.151   0.8638   11.869   0.8203 1.281817 1.191240 
1 1 1  -26   14   12 o   15.906   0.5333  253.874   16.916  264.022   25.060  245.380   22.927   16.194   0.7737   15.617   0.7340 0.5769739 1.066512 
1 1 1  -26   14   13 o   17.971   0.5085  324.509   18.251  331.082   26.621  318.679   25.071   18.140   0.7338   17.802   0.7042 0.3387737 1.016977 
1 1 1  -26   14   14 o   19.418   0.5039  379.524   19.548  373.076   28.155  385.526   27.163   19.256   0.7311   19.581   0.6936 -0.3246288 1.007749 
1 1 1  -26   14   15 o   5.4007   0.9828   30.548   10.617   34.487   16.159   27.555   14.083   5.6964   1.4226   5.1051   1.3563 0.5913048 1.965526 
1 1 1  -26   14   16 o   9.6996   0.6433   96.197   12.318   83.826   18.107  106.852   16.805   9.1027   0.9946   10.297   0.8160 -1.193858 1.286533 
1 1 1  -26   14   17 o   22.384   0.6007  495.223   25.543  537.847   44.376  474.104   31.236   23.062   0.9621   21.706   0.7195 1.356241 1.201414 
1 1 1  -26   14   18 o   21.543   0.6025  463.471   24.539  483.679   42.679  453.491   29.993   21.859   0.9762   21.227   0.7065 0.6318703 1.205045 
1 1 1  -26   14   19 o   20.636   0.5998  422.658   23.531  453.088   40.703  407.384   28.838   21.157   0.9620   20.115   0.7168 1.041206 1.199653 
1 1 1  -26   14   20 o   18.033   0.5987  317.392   20.588  364.109   35.848  294.399   25.149   18.969   0.9449   17.096   0.7355 1.872416 1.197436 
1 1 1  -26   14   21 o   8.4348   0.8867   74.753   13.686   70.418   23.316   77.032   16.904   8.1501   1.4851   8.7195   0.9693 -0.5693731 1.773480 
1 1 1  -26   14   22 o   17.192   0.5917  299.895   19.534  294.437   32.369  303.022   24.498   17.043   0.9496   17.342   0.7063 -0.2990532 1.183494 
1 1 1  -26   14   23 o   20.680   0.6306  443.899   23.650  460.383   28.359  406.251   42.858   21.383   0.6631   19.976   1.0727 1.406719 1.261138 
1 1 1  -26   14   24 o   15.711   0.7152  242.726   19.820  233.917   22.933  268.726   39.398   15.224   0.7532   16.198   1.2161 -0.9743624 1.430468 
1 1 1  -26   14   25 o   7.1785   1.1593   44.705   14.241   34.457   16.051   82.601   30.867   5.6634   1.4198   8.6936   1.8330 -3.030205 2.318538 
1 1 1  -26   14   26 o   27.139   0.6378  723.971   31.725  690.596   37.549  807.242   59.311   26.155   0.7178   28.124   1.0545 -1.969189 1.275598 
1 1 1  -26   14   27 o   16.891   0.7185  288.334   24.273  288.334   24.273   0.0000   0.0000   16.891   0.7185  ?   ?       ?      ? 
1 1 1  -26   14   28 o   3.0690   0.9430  -2.4907   11.113   5.1421   13.871 -16.1721   18.571   3.2965   1.3409   2.8415   1.3263 0.4549851 1.886034 
1 1 1  -26   14   29 o   4.6117   1.0713   22.124   11.991   29.492   15.167   9.8414   19.582   5.2132   1.4174   4.0102   1.6066 1.203006 2.142506 
1 1 1  -26   14   30 o   8.5051   0.8727   79.544   13.606   89.862   17.444   63.513   21.743   9.3715   0.9307   7.6386   1.4766 1.732815 1.745464 
1 1 1  -26   14   31 o   12.372   0.6393  154.591   15.408  147.311   19.489  166.725   25.161   12.018   0.8108   12.725   0.9886 -0.7072058 1.278585 
1 1 1  -26   14   32 o   13.088   0.5693  174.887   14.889  175.011   20.626  174.753   21.514   13.099   0.7873   13.077   0.8226 0.2142525E-01 1.138659 
1 1 1  -26   14   33 f   18.224   0.6222  349.774   21.344  369.856   26.571  313.241   35.838   19.070   0.6967   17.378   1.0311 1.692486 1.244437 
1 1 1  -26   14   34 o   17.787   0.6087  326.352   20.597  328.464   25.546  322.430   34.817   17.948   0.7117   17.626   0.9877 0.3222580 1.217363 
1 1 1  -26   14   35 o   15.500   0.6329  254.965   18.499  270.292   23.102  227.576   30.883   16.263   0.7103   14.737   1.0478 1.525717 1.265860 
1 1 1  -26   14   36 o   9.6924   0.8117  104.591   14.620  114.679   18.284   86.704   24.346   10.502   0.8705   8.8832   1.3703 1.618410 1.623449 
1 1 1  -26   14   37 o   8.0974   0.9397   79.464   13.408   95.247   16.933   52.930   21.955   9.5450   0.8870   6.6499   1.6568 2.895128 1.879327 
1 1 1  -26   14   38 o   10.143   0.7180  108.252   14.468  121.217   22.072   98.485   19.157   10.657   1.0356   9.6290   0.9947 1.027474 1.435973 
1 1 1  -26   14   39 o   4.9750   1.1623   31.523   13.880   14.952   27.077   37.430   16.166   4.3413   1.8287   5.6087   1.4352 -1.267390 2.324634 
1 1 1  -26   14   40 o   2.9378   0.9544  -5.4830   12.208 -31.2165   25.953   1.8283   13.833   2.9246   1.4191   2.9510   1.2765 -0.2644253E-01 1.908718 
1 1 1  -26   14   41 o   7.2281   1.1447   59.441   14.846   86.076   28.506   49.529   17.390   8.0537   1.8134   6.4025   1.3973 1.651229 2.289336 
1 1 1  -26   15    1 o   5.0130   1.0839   26.044   12.198   17.587   18.360   32.728   16.321   4.4716   1.6090   5.5544   1.4527 -1.082761 2.167763 
1 1 1  -26   15    2 o   5.4578   0.9978   31.624   11.121   38.564   15.650   24.547   15.805   6.0367   1.3320   4.8789   1.4860 1.157789 1.995571 
1 1 1  -26   15    3 o   33.688   0.5630  1142.82   37.927  1121.96   53.443  1163.99   53.832   33.377   0.8006   33.999   0.7917 -0.6222153 1.125924 
1 1 1  -26   15    4 o   16.276   0.5338  266.674   17.369  273.913   24.482  259.339   24.646   16.500   0.7419   16.051   0.7677 0.4484062 1.067604 
1 1 1  -26   15    5 o   16.456   0.5526  273.674   18.096  260.118   26.548  285.440   24.731   16.067   0.8261   16.845   0.7341 -0.7772636 1.105184 
1 1 1  -26   15    6 o   34.926   0.5730  1228.36   39.985  1303.38   57.129  1156.31   55.985   35.976   0.7940   33.876   0.8263 2.100311 1.145952 
1 1 1  -26   15    7 o   19.399   0.5331  378.357   20.623  383.399   30.419  374.068   28.055   19.514   0.7794   19.284   0.7274 0.2305450 1.066103 
1 1 1  -26   15    8 o   23.016   0.5241  532.794   24.103  537.581   34.934  528.444   33.299   23.112   0.7558   22.920   0.7264 0.1917019 1.048262 
1 1 1  -26   15    9 o   12.598   0.6037  161.227   14.978  152.383   22.928  167.811   19.784   12.284   0.9332   12.911   0.7661 -0.6273546 1.207420 
1 1 1  -26   15   10 o   18.788   0.5239  354.327   19.645  368.228   28.929  342.431   26.762   19.127   0.7562   18.450   0.7253 0.6773853 1.047809 
1 1 1  -26   15   11 o   20.964   0.5140  440.467   21.510  475.367   31.552  410.165   29.400   21.737   0.7258   20.191   0.7280 1.546099 1.027996 
1 1 1  -26   15   12 o   23.706   0.5120  564.187   24.250  599.702   35.190  532.069   33.465   24.416   0.7206   22.996   0.7276 1.419275 1.024074 
1 1 1  -26   15   13 o   9.3274   0.6699   88.997   12.320   79.601   18.414   96.613   16.577   8.8664   1.0384   9.7884   0.8468 -0.9219751 1.339885 
1 1 1  -26   15   14 o   16.133   0.5184  261.286   16.702  281.283   24.265  243.282   23.024   16.719   0.7257   15.547   0.7405 1.172319 1.036753 
1 1 1  -26   15   15 o   3.3885   0.9627   5.7212   9.8925   6.2344   15.086   5.3340   13.103   3.5078   1.4085   3.2691   1.3126 0.2387419 1.925314 
1 1 1  -26   15   16 o   15.017   0.6552  227.687   18.001  228.669   32.954  227.269   21.490   15.007   1.0980   15.027   0.7151 -0.1968861E-01 1.310308 
1 1 1  -26   15   17 o   21.788   0.6137  482.081   25.133  471.569   43.510  487.344   30.790   21.572   1.0085   22.005   0.6996 -0.4333897 1.227398 
1 1 1  -26   15   18 f   34.432   0.6512  1181.43   42.827  1257.58   73.218  1141.82   52.801   35.211   1.0397   33.654   0.7845 1.557003 1.302470 
1 1 1  -26   15   19 o   14.685   0.6503  207.374   18.009  250.533   32.386  188.055   21.668   15.715   1.0304   13.655   0.7934 2.060141 1.300502 
1 1 1  -26   15   20 o   14.367   0.6782  206.241   18.464  218.329   32.052  200.237   22.589   14.649   1.0940   14.085   0.8019 0.5640745 1.356426 
1 1 1  -26   15   21 o   14.014   0.6405  200.579   17.534  190.449   27.553  207.474   22.731   13.694   1.0060   14.335   0.7929 -0.6407537 1.280919 
1 1 1  -26   15   22 o   17.340   0.6754  282.829   20.343  262.474   23.183  350.991   42.424   16.135   0.7184   18.544   1.1439 -2.408625 1.350740 
1 1 1  -26   15   23 o   8.4405   0.9229   72.247   15.579   72.247   15.579   0.0000   0.0000   8.4405   0.9229  ?   ?       ?      ? 
1 1 1  -26   15   24 o   20.785   0.6928  435.648   28.798  435.648   28.798   0.0000   0.0000   20.785   0.6928  ?   ?       ?      ? 
1 1 1  -26   15   25 o   26.765   0.7062  723.045   37.804  723.045   37.804   0.0000   0.0000   26.765   0.7062  ?   ?       ?      ? 
1 1 1  -26   15   26 f   8.2299   1.0341   69.237   17.021   69.237   17.021   0.0000   0.0000   8.2299   1.0341  ?   ?       ?      ? 
1 1 1  -26   15   27 o   15.318   0.6258  246.061   18.160  264.682   22.874  214.307   29.869   16.175   0.7070   14.461   1.0327 1.714222 1.251584 
1 1 1  -26   15   28 o   12.392   0.7066  165.112   16.267  182.930   20.340  133.490   27.097   13.430   0.7573   11.354   1.1932 2.075282 1.413244 
1 1 1  -26   15   29 o   7.9582   0.8135   68.775   12.093   81.898   16.221   52.357   18.144   8.9525   0.9059   6.9639   1.3515 1.988587 1.627012 
1 1 1  -26   15   30 o   9.3496   0.6681   90.950   12.314  102.739   16.890   77.573   17.991   10.030   0.8419   8.6690   1.0377 1.361227 1.336277 
1 1 1  -26   15   31 f   14.793   0.5448  222.999   16.104  222.860   22.277  223.151   23.306   14.795   0.7529   14.792   0.7878 0.2888680E-02 1.089694 
1 1 1  -26   15   32 o   9.4234   0.6810   92.588   12.679  100.504   17.187   83.135   18.780   9.8973   0.8683   8.9495   1.0492 0.9478264 1.361906 
1 1 1  -26   15   33 o   12.962   0.5629  172.393   14.540  176.658   19.891  167.499   21.307   13.149   0.7564   12.775   0.8339 0.3746529 1.125854 
1 1 1  -26   15   34 o   5.5629   1.0865   35.761   12.394   38.675   15.632   30.827   20.337   5.8897   1.3552   5.2361   1.6986 0.6535449 2.173005 
1 1 1  -26   15   35 o   7.6063   0.9701   68.549   13.256   78.066   16.470   51.047   22.336   8.6416   0.9530   6.5710   1.6900 2.070672 1.940203 
1 1 1  -26   15   36 o   2.2113   0.7685 -26.9152   10.587 -30.2286   13.073 -20.6013   18.046   1.8397   0.9144   2.5829   1.2353 -0.7431198 1.536946 
1 1 1  -26   15   37 o   5.8015   1.0929   39.467   12.486   38.706   15.394   40.929   21.344   5.8082   1.3507   5.7947   1.7184 0.1346254E-01 2.185729 
1 1 1  -26   15   38 o   5.1211   1.0273   35.046   13.962 -11.2938   27.352   51.376   16.237   3.5111   1.6290   6.7310   1.2522 -3.219878 2.054661 
1 1 1  -26   15   39 o   3.0507   0.9956  -7.8662   12.623  -0.4575   23.686 -10.8052   14.918   3.5723   1.6017   2.5290   1.1831 1.043369 1.991289 
1 1 1  -26   15   40 o   10.704   0.8126  123.470   16.308  141.863   29.200  115.132   19.660   11.087   1.3169   10.322   0.9524 0.7648230 1.625147 
1 1 1  -26   16    1 o   26.781   0.5455  722.490   29.194  712.513   41.934  731.874   40.668   26.598   0.7883   26.965   0.7541 -0.3670902 1.090906 
1 1 1  -26   16    2 o   29.586   0.5422  881.150   32.076  859.025   45.138  903.719   45.589   29.209   0.7727   29.962   0.7608 -0.7533455 1.084353 
1 1 1  -26   16    3 o   11.812   0.6068  141.894   14.153  167.470   20.000  116.237   20.031   12.897   0.7754   10.728   0.9336 2.168815 1.213605 
1 1 1  -26   16    4 f   14.374   0.5487  208.088   15.769  213.820   22.272  202.327   22.329   14.574   0.7641   14.174   0.7877 0.4000463 1.097419 
1 1 1  -26   16    5 o   23.199   0.5319  542.426   24.640  523.015   35.406  560.655   34.311   22.791   0.7768   23.607   0.7267 -0.8159714 1.063717 
1 1 1  -26   16    6 o   9.4781   0.7411   92.060   13.667   85.875   21.595   96.192   17.652   9.1942   1.1744   9.7620   0.9041 -0.5677509 1.482106 
1 1 1  -26   16    7 o   19.634   0.6773  390.846   25.201  393.670   31.102  385.448   42.999   19.771   0.7866   19.497   1.1027 0.2740974 1.354508 
1 1 1  -26   16    8 o   21.684   0.6612  476.203   26.983  478.721   33.049  471.169   46.729   21.807   0.7578   21.560   1.0837 0.2469482 1.322332 
1 1 1  -26   16    9 o   5.2980   1.2202   26.768   14.800   19.774   19.218   36.963   23.202   4.6587   1.6494   5.9373   1.7987 -1.278569 2.440441 
1 1 1  -26   16   10 o   9.1146   0.9213   82.875   15.797   56.829   20.535  120.630   24.723   7.3277   1.4525   10.902   1.1339 -3.573800 1.842700 
1 1 1  -26   16   11 f   9.2655   0.9525   94.022   16.018  108.839   20.514   70.880   25.638   10.373   0.9889   8.1583   1.6283 2.214395 1.905050 
1 1 1  -26   16   12 o   20.038   0.5137  403.603   20.551  412.128   30.076  396.137   28.147   20.234   0.7432   19.843   0.7092 0.3905315 1.027321 
1 1 1  -26   16   13 o   16.721   0.5152  281.485   17.203  280.199   25.008  282.640   23.701   16.681   0.7496   16.760   0.7071 -0.7889175E-01 1.030449 
1 1 1  -26   16   14 o   6.8222   0.8405   47.489   11.141   57.142   16.773   39.868   14.903   7.4990   1.1183   6.1453   1.2550 1.353690 1.680988 
1 1 1  -26   16   15 o   15.572   0.6681  246.369   19.556  242.212   33.882  248.446   23.947   15.441   1.0971   15.702   0.7625 -0.2610044 1.336101 
1 1 1  -26   16   16 o   11.937   0.7865  150.153   16.982  131.795   30.520  158.385   20.438   11.345   1.3451   12.530   0.8156 -1.185163 1.573027 
1 1 1  -26   16   17 o   4.7403   1.1869   19.381   13.349   26.030   23.582   16.246   16.193   5.2327   1.8292   4.2480   1.5129 0.9847164 2.373765 
1 1 1  -26   16   18 o   20.760   0.6747  435.494   27.968  455.080   40.989  418.431   38.259   21.192   0.9671   20.328   0.9410 0.8641682 1.349356 
1 1 1  -26   16   19 o   4.2798   1.1660   11.424   13.860   21.086   22.693   5.6768   17.503   4.8870   1.7843   3.6726   1.5015 1.214371 2.332017 
1 1 1  -26   16   20 o   10.306   0.8668  107.253   17.569  138.045   26.401   82.777   23.537   11.633   1.1347   8.9785   1.3108 2.654326 1.733696 
1 1 1  -26   16   21 o   8.5634   1.2509   75.174   21.425   75.174   21.425   0.0000   0.0000   8.5634   1.2509  ?   ?       ?      ? 
1 1 1  -26   16   22 o   12.933   0.7492  168.844   19.378  168.844   19.378   0.0000   0.0000   12.933   0.7492  ?   ?       ?      ? 
1 1 1  -26   16   23 o   5.7409   1.2639   35.148   14.119   35.148   14.119   0.0000   0.0000   5.7409   1.2639  ?   ?       ?      ? 
1 1 1  -26   16   24 o   21.108   0.6895  449.567   29.108  449.567   29.108   0.0000   0.0000   21.108   0.6895  ?   ?       ?      ? 
1 1 1  -26   16   25 o   3.2499   1.0116  -3.7871   12.818   7.3421   14.135 -55.2986   30.409   3.4650   1.3725   3.0349   1.4864 0.4301450 2.023176 
1 1 1  -26   16   26 o   14.222   0.5376  205.307   15.255  209.768   20.986  200.308   22.213   14.394   0.7290   14.050   0.7905 0.3435078 1.075294 
1 1 1  -26   16   27 o   13.175   0.5667  176.485   14.886  178.093   20.324  174.624   21.863   13.248   0.7671   13.101   0.8344 0.1470356 1.133405 
1 1 1  -26   16   28 o   3.8576   1.0082   12.439   10.503   17.511   14.667   7.0996   15.048   4.2080   1.4441   3.5072   1.4073 0.7007639 2.016414 
1 1 1  -26   16   29 o   11.169   0.5991  127.470   13.364  128.540   18.460  126.292   19.371   11.225   0.8223   11.113   0.8716 0.1121521 1.198268 
1 1 1  -26   16   30 o   14.015   0.5415  200.030   15.172  197.420   21.081  202.835   21.853   13.924   0.7570   14.107   0.7745 -0.1837273 1.083040 
1 1 1  -26   16   31 o   15.179   0.5373  236.486   16.197  254.701   22.255  215.972   23.618   15.826   0.7031   14.533   0.8126 1.293313 1.074538 
1 1 1  -26   16   32 o   7.0730   0.8878   58.345   11.658   84.863   16.013   28.430   17.007   9.0807   0.8817   5.0653   1.5412 4.015401 1.775569 
1 1 1  -26   16   33 o   4.5321   0.9376   20.847   10.646   38.055   14.673   1.7177   15.470   5.8699   1.2854   3.1943   1.3653 2.675587 1.875197 
1 1 1  -26   16   34 o   4.7828   1.0610   21.376   11.742   9.5316   14.753   41.846   19.395   3.5626   1.4051   6.0031   1.5901 -2.440538 2.121957 
1 1 1  -26   16   35 o   7.5376   0.9821   68.965   13.377   80.868   16.750   48.006   22.227   8.7698   0.9550   6.3053   1.7165 2.464490 1.964247 
1 1 1  -26   16   36 o   8.1345   0.8325   68.189   13.039   59.596   16.035   84.957   22.400   7.4673   1.0737   8.8018   1.2725 -1.334520 1.664958 
1 1 1  -26   16   37 o   4.6451   1.0913   22.486   11.451   16.078   14.028   35.278   19.821   3.9137   1.4066   5.3766   1.6688 -1.462966 2.182529 
1 1 1  -26   16   38 o   6.7191   1.0386   53.267   13.469   48.663   17.786   59.456   20.623   6.4052   1.4252   7.0331   1.5112 -0.6279087 2.077224 
1 1 1  -26   16   39 o   6.6330   1.1527   52.814   14.227   63.808   26.080   48.156   16.975   6.9062   1.8507   6.3599   1.3746 0.5462160 2.305350 
1 1 1  -26   17    1 o   23.766   0.5434  568.825   25.788  569.397   37.514  568.313   35.509   23.773   0.7890   23.759   0.7473 0.1350594E-01 1.086706 
1 1 1  -26   17    2 o   10.751   0.6365  117.511   13.499   94.633   18.956  141.045   19.226   9.6724   0.9799   11.829   0.8126 -2.157111 1.273032 
1 1 1  -26   17    3 o   21.175   0.5196  451.282   22.006  449.572   31.180  452.979   31.063   21.135   0.7377   21.216   0.7321 -0.8096695E-01 1.039266 
1 1 1  -26   17    4 o   8.8189   0.6920   78.664   12.206   79.045   17.220   78.279   17.303   8.8408   0.9739   8.7970   0.9835 0.4388714E-01 1.384078 
1 1 1  -26   17    5 o   16.778   0.5452  282.752   18.265  296.329   26.800  270.976   24.960   17.152   0.7813   16.405   0.7608 0.7470474 1.090470 
1 1 1  -26   17    6 o   16.351   0.5568  268.711   18.104  275.110   27.224  263.638   24.240   16.519   0.8240   16.183   0.7490 0.3367405 1.113523 
1 1 1  -26   17    7 o   27.171   0.5351  742.369   29.059  779.408   41.935  708.155   40.305   27.823   0.7536   26.519   0.7599 1.303759 1.070243 
1 1 1  -26   17    8 o   10.682   0.7081  123.657   14.047   86.267   22.152  148.800   18.166   9.2072   1.2030   12.157   0.7471 -2.949890 1.416111 
1 1 1  -26   17    9 o   11.399   0.6271  130.194   14.164  138.394   21.816  124.218   18.623   11.701   0.9322   11.097   0.8391 0.6043062 1.254204 
1 1 1  -26   17   10 o   24.023   0.5163  580.828   24.788  584.928   35.838  577.068   34.321   24.101   0.7435   23.944   0.7167 0.1565781 1.032677 
1 1 1  -26   17   11 f   2.9248   0.9285  -9.4495   11.217   0.1661   17.713 -15.8877   14.494   3.4200   1.4613   2.4297   1.1459 0.9902718 1.857011 
1 1 1  -26   17   12 o   7.2366   0.9104   54.247   12.805   55.191   19.305   53.504   17.111   7.2248   1.3865   7.2485   1.1803 -0.2373075E-01 1.820840 
1 1 1  -26   17   13 o   11.534   0.6168  134.344   14.225  130.715   19.985  138.069   20.251   11.375   0.8785   11.692   0.8660 -0.3172541 1.233577 
1 1 1  -26   17   14 o   8.9417   1.0329   88.254   16.823   67.327   27.191  101.232   21.412   7.8981   1.7657   9.9852   1.0722 -2.087111 2.065755 
1 1 1  -26   17   15 o   8.5268   1.0043   74.789   16.338   80.298   26.414   71.376   20.792   8.6927   1.5774   8.3608   1.2434 0.3319807 2.008548 
1 1 1  -26   17   16 o   28.559   0.7104  826.189   40.549  863.790   58.628  791.709   56.142   29.181   1.0046   27.937   1.0048 1.244154 1.420839 
1 1 1  -26   17   17 o   14.176   0.7311  201.271   20.578  235.593   31.271  175.057   27.329   15.228   1.0267   13.124   1.0412 2.104372 1.462264 
1 1 1  -26   17   18 o   13.236   0.7598  174.687   19.904  207.581   30.882  151.314   26.032   14.278   1.0814   12.193   1.0675 2.084987 1.519549 
1 1 1  -26   17   19 o   19.500   0.6757  386.715   26.254  373.075   38.402  398.685   35.974   19.163   1.0020   19.838   0.9067 -0.6750469 1.351325 
1 1 1  -26   17   20 o   10.931   0.8540  117.842   17.950  174.296   28.207   79.419   23.270   13.077   1.0785   8.7853   1.3244 4.291706 1.707963 
1 1 1  -26   17   21 o   14.029   0.8425  196.818   18.332  194.008   20.255  209.547   43.106   13.864   0.7305   14.194   1.5185 -0.3293734 1.685036 
1 1 1  -26   17   22 o   12.084   0.8594  154.040   16.300  156.766   18.227  143.151   36.422   12.460   0.7314   11.709   1.5553 0.7512712 1.718730 
1 1 1  -26   17   23 o   9.8373   1.0158  109.311   15.088  114.577   17.015   89.936   32.636   10.637   0.7998   9.0371   1.8674 1.600402 2.031502 
1 1 1  -26   17   24 o   11.926   0.8516  153.677   16.747  159.790   19.175  134.021   34.385   12.561   0.7633   11.292   1.5225 1.268230 1.703130 
1 1 1  -26   17   25 o   12.194   0.7676  137.222   16.628  121.094   19.058  188.649   34.032   10.906   0.8738   13.482   1.2622 -2.575961 1.535118 
1 1 1  -26   17   26 o   9.3156   0.6807   88.791   12.681   87.234   17.764   90.409   18.110   9.2325   0.9620   9.3987   0.9634 -0.1662254 1.361492 
1 1 1  -26   17   27 o   11.327   0.6086  130.468   13.750  125.685   18.664  136.146   20.335   11.105   0.8403   11.548   0.8805 -0.4423914 1.217123 
1 1 1  -26   17   28 o   3.6050   0.9846   7.8120   10.451   0.0721   14.183   17.006   15.458   3.0198   1.2994   4.1901   1.4797 -1.170267 1.969251 
1 1 1  -26   17   29 o   9.4372   0.6846   91.352   12.838   78.002   17.596  106.548   18.773   8.6901   1.0124   10.184   0.9217 -1.494209 1.369111 
1 1 1  -26   17   30 o   7.4711   0.7878   58.030   11.753   55.440   16.066   61.012   17.238   7.2959   1.1010   7.6464   1.1272 -0.3504987 1.575666 
1 1 1  -26   17   31 o   7.4945   0.7935   58.925   11.858   60.615   16.311   57.030   17.270   7.6241   1.0697   7.3648   1.1724 0.2592320 1.587088 
1 1 1  -26   17   32 o   13.673   0.5495  192.311   14.968  203.090   20.699  180.494   21.672   14.094   0.7343   13.252   0.8177 0.8418941 1.098981 
1 1 1  -26   17   33 o   9.6163   0.6749   97.298   12.851  106.605   17.633   86.753   18.769   10.145   0.8690   9.0875   1.0327 1.057697 1.349705 
1 1 1  -26   17   34 o   8.2820   0.7485   73.837   12.204   82.950   16.681   63.342   17.902   8.8917   0.9380   7.6723   1.1667 1.219377 1.497005 
1 1 1  -26   17   35 o   3.6782   1.0040   10.458   11.446   19.754   14.245  -6.4728   19.225   4.2386   1.4235   3.1179   1.4162 1.120650 2.007938 
1 1 1  -26   17   36 o   5.1243   1.0979   29.171   11.696   24.159   14.283   39.373   20.377   4.5767   1.4159   5.6719   1.6783 -1.095214 2.195824 
1 1 1  -26   17   37 o   4.2621   1.1089   18.004   12.427   10.614   15.939   29.462   19.846   3.6062   1.4478   4.9181   1.6800 -1.311909 2.217789 
1 1 1  -26   17   38 o   9.3656   0.9336  107.716   15.328  128.620   19.587   74.692   24.620   10.988   0.8913   7.7430   1.6408 3.245219 1.867246 
1 1 1  -26   17   39 o   7.5670   1.0723   69.319   14.602   71.994   26.744   68.182   17.429   7.3109   1.8326   7.8230   1.1140 -0.5120277 2.144590 
1 1 1  -26   18    1 o   20.146   0.6905  410.161   25.226  412.861   46.906  409.062   29.921   20.139   1.1645   20.152   0.7424 -0.1260567E-01 1.381031 
1 1 1  -26   18    2 o   20.052   0.5296  404.884   21.233  410.816   30.511  399.313   29.567   20.193   0.7555   19.911   0.7425 0.2821903 1.059276 
1 1 1  -26   18    3 o   19.100   0.5302  368.207   20.216  349.976   28.985  385.476   28.211   18.634   0.7778   19.567   0.7209 -0.9331055 1.060453 
1 1 1  -26   18    4 o   18.299   0.5299  337.277   19.390  338.394   27.728  336.209   27.127   18.327   0.7565   18.270   0.7424 0.5674362E-01 1.059895 
1 1 1  -26   18    5 o   12.989   0.6221  167.815   15.987  188.068   24.935  153.678   20.833   13.639   0.9141   12.339   0.8442 1.300118 1.244266 
1 1 1  -26   18    6 o   18.751   0.5585  354.506   20.940  353.419   29.965  355.543   29.275   18.721   0.8003   18.781   0.7794 -0.6020737E-01 1.117094 
1 1 1  -26   18    7 o   23.967   0.5386  579.119   25.801  563.836   36.771  593.939   36.211   23.651   0.7774   24.282   0.7456 -0.6308384 1.077152 
1 1 1  -26   18    8 o   4.5421   1.1086   19.445   12.604   10.077   19.779   25.850   16.355   4.0985   1.6236   4.9858   1.5101 -0.8872375 2.217293 
1 1 1  -26   18    9 o   5.6466   1.1219   33.868   13.205   31.996   18.554   35.789   18.797   5.5013   1.5940   5.7918   1.5793 -0.2904630 2.243882 
1 1 1  -26   18   10 o   21.803   0.6057  481.262   25.668  485.410   32.741  474.646   41.348   21.951   0.7458   21.656   0.9547 0.2954197 1.211437 
1 1 1  -26   18   11 o   4.6661   1.1227   20.581   12.756   26.906   18.044   14.262   18.036   5.1067   1.5934   4.2254   1.5820 0.8812675 2.245373 
1 1 1  -26   18   12 o   10.233   0.7694  108.157   15.478  122.626   21.093   91.277   22.782   11.005   0.9583   9.4608   1.2040 1.544147 1.538874 
1 1 1  -26   18   13 f   13.722   0.6166  186.956   16.672  172.019   21.486  209.559   26.431   13.054   0.8230   14.391   0.9183 -1.337461 1.233133 
1 1 1  -26   18   14 o   13.911   0.7592  193.047   20.855  220.559   32.839  174.451   26.997   14.717   1.1157   13.106   1.0300 1.610854 1.518428 
1 1 1  -26   18   15 o   18.648   0.7029  353.846   25.967  346.499   39.287  359.547   34.603   18.455   1.0644   18.840   0.9183 -0.3853645 1.405779 
1 1 1  -26   18   16 o   11.353   0.7474  128.356   16.137  140.112   27.978  122.496   19.754   11.707   1.1949   10.999   0.8980 0.7083673 1.494722 
1 1 1  -26   18   17 o   17.087   0.6359  294.480   20.899  300.224   34.816  291.244   26.130   17.187   1.0128   16.986   0.7692 0.2012081 1.271796 
1 1 1  -26   18   18 o   5.2305   1.1866   27.207   13.190   30.597   24.291   25.789   15.707   5.5099   1.8588   4.9512   1.4755 0.5587015 2.373183 
1 1 1  -26   18   19 f   10.281   0.8357  111.814   15.941   97.877   27.333  118.999   19.625   9.7293   1.4047   10.832   0.9058 -1.103085 1.671439 
1 1 1  -26   18   20 o   17.496   0.7213  279.132   21.452  253.313   24.117  376.977   46.949   15.833   0.7616   19.159   1.2253 -3.325353 1.442663 
1 1 1  -26   18   21 o   8.2359   1.2221   72.602   14.503   72.559   15.703   72.852   37.830   8.4491   0.9293   8.0228   2.2608 0.4263048 2.444291 
1 1 1  -26   18   22 o   11.803   0.8475  116.637   15.936  101.858   17.411  192.921   39.558   10.014   0.8694   13.593   1.4551 -3.578887 1.695029 
1 1 1  -26   18   23 o   5.9813   1.2283   36.506   13.072   35.361   14.447   41.674   30.703   5.7316   1.2913   6.2309   2.0898 -0.4993129 2.456556 
1 1 1  -26   18   24 o   3.8592   1.1653  -2.7986   12.803  -7.9331   14.206   19.410   29.545   2.6659   1.2134   5.0526   1.9898 -2.386713 2.330553 
1 1 1  -26   18   25 o   18.183   0.5114  334.177   18.571  316.123   25.509  354.537   27.089   17.662   0.7221   18.704   0.7242 -1.041647 1.022701 
1 1 1  -26   18   26 o   3.9244   0.9578   11.821   10.465   26.095   14.508  -3.6615   15.110   4.9084   1.4059   2.9404   1.3011 1.968061 1.915572 
1 1 1  -26   18   27 o   11.952   0.5918  145.305   14.077  126.220   19.293  167.030   20.584   11.107   0.8685   12.798   0.8042 -1.690660 1.183681 
1 1 1  -26   18   28 o   13.392   0.5548  182.883   14.831  182.421   20.355  183.407   21.653   13.382   0.7606   13.402   0.8078 -0.2036476E-01 1.109517 
1 1 1  -26   18   29 o   12.413   0.5771  160.218   14.074  184.715   19.330  132.578   20.533   13.472   0.7174   11.355   0.9041 2.116776 1.154202 
1 1 1  -26   18   30 f   6.9024   0.9003   56.278   11.769   84.073   16.119   24.537   17.225   9.0347   0.8921   4.7701   1.5641 4.264627 1.800577 
1 1 1  -26   18   31 o   14.150   0.5440  204.863   15.379  199.085   21.177  211.310   22.370   13.944   0.7594   14.356   0.7791 -0.4128857 1.087953 
1 1 1  -26   18   32 o   4.9459   1.0271   27.343   10.844   23.643   14.751   31.694   15.997   4.6143   1.4409   5.2775   1.4641 -0.6632428 2.054214 
1 1 1  -26   18   33 o   11.581   0.5907  139.032   13.642  124.933   18.869  154.473   19.747   10.953   0.8613   12.208   0.8087 -1.254982 1.181487 
1 1 1  -26   18   34 o   14.665   0.5416  222.028   15.869  211.871   21.870  233.322   23.062   14.312   0.7640   15.017   0.7679 -0.7045546 1.083227 
1 1 1  -26   18   35 o   12.839   0.7271  188.979   16.770  215.815   20.789  138.989   28.374   14.452   0.7193   11.226   1.2638 3.226010 1.454162 
1 1 1  -26   18   36 o   4.2777   0.9987   20.960   11.460   32.068   14.175  -0.0001   19.472   5.2272   1.3473   3.3282   1.4746 1.899009 1.997471 
1 1 1  -26   18   37 o   14.649   0.6976  241.654   18.982  268.134   23.862  196.015   31.326   16.021   0.7447   13.276   1.1798 2.744684 1.395161 
1 1 1  -26   18   38 o   3.6034   1.0579   10.004   12.419   10.089   16.246   9.8837   19.262   3.5311   1.4454   3.6757   1.5450 -0.1445334 2.115761 
1 1 1  -26   19    1 o   8.2150   1.1929   66.756   16.990   81.884   34.496   61.911   19.523   8.6458   2.0297   7.7843   1.2540 0.8614755 2.385826 
1 1 1  -26   19    2 o   11.028   0.8127  126.794   17.288  110.728   27.314  137.532   22.330   10.401   1.3131   11.654   0.9580 -1.253718 1.625404 
1 1 1  -26   19    3 o   8.0717   0.9850   69.732   14.886   60.873   23.840   75.394   19.059   7.5319   1.6299   8.6115   1.1066 -1.079591 1.970069 
1 1 1  -26   19    4 o   8.6827   0.9886   80.086   16.384   66.068   24.184   91.977   22.274   7.8633   1.5924   9.5022   1.1720 -1.638905 1.977214 
1 1 1  -26   19    5 o   11.943   0.8994  147.040   20.519  141.232   34.145  150.324   25.672   11.716   1.4572   12.169   1.0548 -0.4528427 1.798894 
1 1 1  -26   19    6 o   12.332   0.8736  148.126   20.860  184.388   35.313  128.691   25.852   13.421   1.3156   11.243   1.1497 2.178019 1.747138 
1 1 1  -26   19    7 o   22.370   0.7300  500.938   32.432  570.901   49.514  448.367   42.920   23.716   1.0439   21.024   1.0207 2.691845 1.459993 
1 1 1  -26   19    8 o   36.731   0.7015  1385.02   49.060  1427.89   61.270  1308.41   81.900   37.614   0.8145   35.847   1.1423 1.766579 1.402950 
1 1 1  -26   19    9 o   19.155   0.6114  369.955   22.991  366.374   29.734  375.280   36.255   19.058   0.7801   19.251   0.9416 -0.1924667 1.222794 
1 1 1  -26   19   10 o   16.110   0.6227  262.746   19.758  264.018   25.837  260.955   30.664   16.173   0.7987   16.047   0.9554 0.1260929 1.245324 
1 1 1  -26   19   11 o   12.240   0.7081  155.038   16.969  173.489   22.769  131.984   25.450   13.097   0.8692   11.382   1.1180 1.715407 1.416148 
1 1 1  -26   19   12 o   14.046   0.5760  199.108   16.171  207.796   23.264  190.985   22.495   14.343   0.8110   13.749   0.8180 0.5936060 1.151904 
1 1 1  -26   19   13 o   11.997   0.7827  147.432   17.207  144.697   31.197  148.628   20.628   11.870   1.3141   12.123   0.8508 -0.2527847 1.565445 
1 1 1  -26   19   14 o   5.0177   1.1392   26.978   13.217   9.6822   25.089   33.622   15.550   4.4297   1.8028   5.6056   1.3931 -1.175840 2.278363 
1 1 1  -26   19   15 o   6.3267   1.1426   37.121   13.725   62.932   25.634   26.749   16.250   7.6131   1.7237   5.0404   1.5004 2.572712 2.285238 
1 1 1  -26   19   16 o   25.340   0.6186  648.552   29.967  656.415   50.521  644.284   37.221   25.412   0.9940   25.269   0.7365 0.1433620 1.237159 
1 1 1  -26   19   17 o   24.736   0.6167  614.208   29.207  639.772   49.407  600.476   36.211   25.084   0.9848   24.388   0.7424 0.6953506 1.233315 
1 1 1  -26   19   18 o   27.933   0.6243  785.718   33.433  810.599   56.274  772.145   41.564   28.219   0.9971   27.647   0.7517 0.5723038 1.248678 
1 1 1  -26   19   19 o   3.6724   1.1616  -7.4315   16.682  -7.9160   20.626  -6.5152   28.365   3.3313   1.4941   4.0134   1.7789 -0.6820948 2.323115 
1 1 1  -26   19   20 o   8.3336   1.2464   77.821   15.598   79.374   17.074   69.982   38.352   8.8255   0.9673   7.8416   2.2975 0.9838843 2.492809 
1 1 1  -26   19   21 o   9.7199   1.1981  116.021   15.723  122.555   17.177   82.247   39.050   10.996   0.7811   8.4440   2.2654 2.551851 2.396238 
1 1 1  -26   19   22 o   8.4541   1.1837   74.563   14.321   73.265   15.523   81.985   37.108   8.4752   0.9158   8.4329   2.1831 0.4227448E-01 2.367409 
1 1 1  -26   19   23 o   3.4441   1.1009  -2.5301   12.513   0.1594   13.606 -17.2873   31.870   2.9784   1.2769   3.9099   1.7938 -0.9314666 2.201840 
1 1 1  -26   19   24 o   3.6417   0.9970   8.6949   10.803   15.779   14.487  -0.1780   16.214   4.0671   1.4329   3.2162   1.3866 0.8509033 1.993925 
1 1 1  -26   19   25 o   21.877   0.4966  485.774   21.694  492.053   29.965  478.858   31.449   22.035   0.6799   21.718   0.7240 0.3166924 0.9932465 
1 1 1  -26   19   26 o   2.9610   0.9013  -1.7825   10.109   6.0780   13.574 -11.5718   15.148   3.3049   1.3329   2.6171   1.2135 0.6877880 1.802527 
1 1 1  -26   19   27 o   12.617   0.5725  161.949   14.412  147.428   19.740  178.520   21.089   12.010   0.8219   13.224   0.7974 -1.214303 1.145090 
1 1 1  -26   19   28 o   9.1553   0.6792   86.447   12.422   84.590   17.097   88.524   18.079   9.0561   0.9439   9.2544   0.9768 -0.1982460 1.358361 
1 1 1  -26   19   29 o   14.410   0.5402  212.991   15.505  222.928   21.334  201.864   22.574   14.784   0.7215   14.035   0.8042 0.7489920 1.080410 
1 1 1  -26   19   30 o   5.2983   0.9633   30.966   10.681   19.287   14.764   43.792   15.472   4.2853   1.4491   6.3113   1.2697 -2.025954 1.926659 
1 1 1  -26   19   31 o   5.3225   0.9655   32.514   11.175   47.813   15.413   15.558   16.226   6.6009   1.2122   4.0441   1.5032 2.556861 1.931036 
1 1 1  -26   19   32 o   10.486   0.6225  114.656   13.038  113.405   17.944  116.055   18.975   10.436   0.8597   10.536   0.9004 -0.1009617 1.244977 
1 1 1  -26   19   33 o   14.131   0.5470  205.854   15.394  180.723   21.105  234.421   22.501   13.197   0.7996   15.066   0.7468 -1.868276 1.094093 
1 1 1  -26   19   34 f   12.790   0.5685  170.383   14.498  170.435   19.755  170.322   21.342   12.812   0.7709   12.767   0.8358 0.4543495E-01 1.137080 
1 1 1  -26   19   35 o   10.117   0.6496  108.531   13.130  104.834   18.088  112.649   19.091   9.9409   0.9098   10.293   0.9274 -0.3523378 1.299114 
1 1 1  -26   19   36 o   5.6539   1.1107   41.118   13.572   50.483   17.725   27.844   21.102   6.5245   1.4002   4.7833   1.7245 1.741253 2.221411 
1 1 1  -26   19   37 o   4.8727   1.0170   29.685   12.926   47.867   16.678   2.3359   20.455   6.3260   1.3588   3.4195   1.5134 2.906478 2.033903 
1 1 1  -26   20    1 o   7.8600   1.0640   65.943   16.111   69.590   22.720   62.255   22.849   8.0976   1.4564   7.6224   1.5516 0.4751253 2.128043 
1 1 1  -26   20    2 o   12.308   0.7239  157.426   17.000  167.042   21.479  141.304   27.813   12.855   0.8354   11.761   1.1825 1.094611 1.447804 
1 1 1  -26   20    3 o   9.2810   0.7952   85.059   14.496   67.038   18.817  111.363   22.734   8.1039   1.1610   10.458   1.0869 -2.354157 1.590360 
1 1 1  -26   20    4 o   10.689   0.7180  115.316   15.088  112.130   19.502  120.068   23.814   10.520   0.9269   10.858   1.0967 -0.3377180 1.435922 
1 1 1  -26   20    5 o   8.6115   1.1582   74.706   18.243   95.021   32.534   65.389   22.033   9.3791   1.7998   7.8440   1.4581 1.535020 2.316341 
1 1 1  -26   20    6 o   15.781   0.7934  254.832   24.272  249.843   39.263  257.918   30.879   15.617   1.2571   15.945   0.9683 -0.3278065 1.586755 
1 1 1  -26   20    7 o   17.282   0.6886  290.034   22.318  340.603   40.393  267.813   26.776   18.283   1.1046   16.280   0.8224 2.003403 1.377149 
1 1 1  -26   20    8 o   4.5858   1.2116   17.334   13.448   15.429   27.584   17.928   15.403   4.8502   1.9186   4.3215   1.4800 0.5286813 2.423138 
1 1 1  -26   20    9 f   19.126   0.6745  377.438   24.128  352.132   41.600  390.267   29.620   18.584   1.1192   19.668   0.7530 -1.084259 1.348964 
1 1 1  -26   20   10 o   4.0578   1.1480   10.318   13.158  -0.3172   26.506   13.797   15.158   4.1138   1.7732   4.0018   1.4587 0.1119819 2.296100 
1 1 1  -26   20   11 o   24.607   0.6514  619.231   30.010  597.562   52.133  629.970   36.701   24.222   1.0761   24.992   0.7343 -0.7697506 1.302776 
1 1 1  -26   20   12 o   20.921   0.6373  445.515   25.166  437.109   43.226  449.826   30.953   20.725   1.0429   21.117   0.7329 -0.3924351 1.274640 
1 1 1  -26   20   13 o   19.873   0.6342  394.916   23.854  416.810   41.484  384.101   29.157   20.239   1.0248   19.508   0.7473 0.7314777 1.268374 
1 1 1  -26   20   14 f   13.027   0.7141  165.539   17.721  196.126   31.077  150.802   21.571   13.855   1.1215   12.198   0.8842 1.657007 1.428107 
1 1 1  -26   20   15 f   8.8425   0.8968   75.459   15.089   97.003   26.802   65.461   18.258   9.6860   1.3835   7.9989   1.1413 1.687087 1.793504 
1 1 1  -26   20   16 o   3.2145   1.0205  -6.0900   12.336  -5.7176   23.192  -6.2370   14.568   3.6381   1.6108   2.7909   1.2534 0.8472166 2.040993 
1 1 1  -26   20   17 o   21.219   0.6156  455.489   24.928  461.159   42.188  452.447   30.900   21.275   0.9915   21.163   0.7300 0.1120682 1.231270 
1 1 1  -26   20   18 o   8.4223   1.2757   78.963   20.417   84.053   25.487   69.846   34.110   8.9838   1.4185   7.8609   2.1207 1.122994 2.551403 
1 1 1  -26   20   19 o   5.7617   1.1698   39.417   13.681   45.209   15.377   17.412   29.972   6.5186   1.2244   5.0048   1.9936 1.513793 2.339544 
1 1 1  -26   20   20 o   12.268   0.8283  151.203   16.992  147.806   19.241  163.238   36.215   12.067   0.7973   12.469   1.4522 -0.4018764 1.656668 
1 1 1  -26   20   21 o   4.6257   1.2777   14.872   12.356   14.019   13.185   21.026   35.411   3.8675   1.3665   5.3839   2.1593 -1.516339 2.555344 
1 1 1  -26   20   22 o   7.4468   1.1974   74.593   13.970   81.676   15.133   33.788   36.325   8.9550   0.8450   5.9387   2.2407 3.016315 2.394714 
1 1 1  -26   20   23 o   6.9954   1.2782   37.058   14.220   27.382   15.395   93.246   37.100   5.0225   1.4511   8.9684   2.1046 -3.945916 2.556344 
1 1 1  -26   20   24 o   7.0577   0.8533   53.187   11.602   56.020   15.487   49.565   17.514   7.3618   1.0519   6.7535   1.3440 0.6082411 1.706643 
1 1 1  -26   20   25 o   8.9271   0.6891   82.090   12.255   81.849   16.611   82.378   18.153   8.9243   0.9307   8.9299   1.0164 -0.5608559E-02 1.378152 
1 1 1  -26   20   26 o   6.9990   0.8582   54.331   11.298   68.213   15.379   38.054   16.653   8.1378   0.9449   5.8603   1.4328 2.277503 1.716332 
1 1 1  -26   20   27 o   12.573   0.5661  161.491   14.213  157.297   19.458  166.288   20.810   12.404   0.7843   12.742   0.8166 -0.3379707 1.132229 
1 1 1  -26   20   28 o   4.4053   0.9081   18.600   10.558   37.861   14.341  -4.1964   15.602   5.8743   1.2585   2.9363   1.3094 2.938049 1.816148 
1 1 1  -26   20   29 o   7.9743   0.7587   67.462   11.951   75.563   16.450   58.407   17.391   8.5230   0.9651   7.4257   1.1710 1.097273 1.517434 
1 1 1  -26   20   30 o   2.2285   0.7549 -17.1969   9.6198 -14.5968   13.004 -20.3395   14.296   2.2398   1.0649   2.2173   1.0704 0.2256155E-01 1.509898 
1 1 1  -26   20   31 o   12.209   0.5819  154.886   14.186  157.187   19.622  152.366   20.532   12.318   0.7965   12.100   0.8484 0.2185459 1.163707 
1 1 1  -26   20   32 o   9.1782   0.6735   88.381   12.335   81.213   16.853   96.652   18.103   8.7753   0.9602   9.5811   0.9447 -0.8057928 1.347049 
1 1 1  -26   20   33 o   7.4303   0.8096   60.198   11.664   50.788   15.979   70.931   17.065   6.7239   1.2336   8.1366   1.0487 -1.412728 1.619121 
1 1 1  -26   20   34 o   6.2205   0.9334   44.679   11.218   42.761   15.169   46.995   16.666   6.0912   1.2855   6.3498   1.3537 -0.2586207 1.866840 
1 1 1  -26   20   35 o   6.1342   1.0310   44.472   12.526   57.228   18.956   34.583   16.690   6.9490   1.4121   5.3193   1.5026 1.629718 2.061944 
1 1 1  -26   20   36 o   3.7263   1.0527   12.887   12.049   17.375   15.302   5.5659   19.544   3.9546   1.4618   3.4980   1.5151 0.4565632 2.105329 
1 1 1  -26   21    1 o   11.847   0.7703  144.090   18.117  159.430   25.191  127.656   26.074   12.522   1.0059   11.173   1.1669 1.348902 1.540572 
1 1 1  -26   21    2 o   8.6519   0.7718   76.322   13.336   71.160   18.699   81.666   19.025   8.3498   1.1197   8.9540   1.0624 -0.6042128 1.543517 
1 1 1  -26   21    3 o   16.796   0.5618  285.149   18.857  299.743   26.734  270.699   26.602   17.228   0.7759   16.365   0.8128 0.8637486 1.123663 
1 1 1  -26   21    4 o   11.889   0.6381  143.107   15.155  133.604   21.118  153.196   21.760   11.479   0.9198   12.299   0.8847 -0.8192425 1.276191 
1 1 1  -26   21    5 o   7.4585   0.9433   57.276   13.706   64.974   21.011   51.574   18.083   7.9477   1.3218   6.9694   1.3461 0.9782262 1.886563 
1 1 1  -26   21    6 o   22.145   0.5411  494.701   23.956  511.003   34.470  479.469   33.319   22.497   0.7661   21.792   0.7645 0.7047386 1.082268 
1 1 1  -26   21    7 o   14.224   0.6202  206.087   17.537  187.536   25.403  222.980   24.241   13.596   0.9342   14.851   0.8162 -1.254378 1.240491 
1 1 1  -26   21    8 o   15.459   0.5772  241.180   17.789  269.112   25.746  215.664   24.607   16.320   0.7888   14.599   0.8428 1.720898 1.154316 
1 1 1  -26   21    9 o   13.284   0.6132  178.185   16.184  208.159   23.581  151.494   22.252   14.346   0.8219   12.222   0.9103 2.123069 1.226434 
1 1 1  -26   21   10 o   9.2999   0.9967   93.150   16.169   84.724   29.504   96.767   19.330   8.8452   1.7298   9.7546   0.9908 -0.9093399 1.993437 
1 1 1  -26   21   11 o   3.1736   1.0249 -10.5211   12.747  -5.5796   24.518 -12.3515   14.922   3.7556   1.6598   2.5916   1.2026 1.163944 2.049719 
1 1 1  -26   21   12 o   20.357   0.6497  425.845   24.706  405.729   42.942  435.798   30.206   19.936   1.0770   20.777   0.7269 -0.8414688 1.299344 
1 1 1  -26   21   13 o   10.572   0.8263  106.800   16.238  136.197   30.304   94.960   19.232   11.488   1.3189   9.6569   0.9958 1.830798 1.652631 
1 1 1  -26   21   14 o   13.071   0.7327  177.959   17.657  164.625   31.155  184.269   21.432   12.649   1.2316   13.494   0.7941 -0.8448267 1.465404 
1 1 1  -26   21   15 o   9.3689   0.9216   95.181   15.113   83.554   27.116  100.420   18.203   8.8001   1.5996   9.9377   0.9158 -1.137514 1.843205 
1 1 1  -26   21   16 o   20.884   0.6097  434.453   24.487  474.399   41.417  412.987   30.362   21.568   0.9602   20.200   0.7515 1.368084 1.219327 
1 1 1  -26   21   17 o   16.948   0.8027  289.930   26.807  263.975   34.525  329.336   42.540   16.036   1.0765   17.860   1.1909 -1.824110 1.605317 
1 1 1  -26   21   18 o   7.9651   1.1755   70.366   15.664   71.835   17.829   65.395   32.800   8.3626   1.0660   7.5675   2.0955 0.7951322 2.351026 
1 1 1  -26   21   19 o   7.9065   1.1348   59.313   15.195   50.682   17.242   89.329   32.153   6.8745   1.3017   8.9385   1.8592 -2.063983 2.269562 
1 1 1  -26   21   20 o   6.8156   1.1898   51.552   13.962   52.743   15.571   46.664   31.543   7.1536   1.0883   6.4776   2.1162 0.6760249 2.379620 
1 1 1  -26   21   21 o   5.3618   1.2569   27.216   13.368   24.623   14.951   37.555   29.853   4.7894   1.4423   5.9343   2.0590 -1.144908 2.513878 
1 1 1  -26   21   22 o   5.9004   1.2764   23.060   12.718   15.332   13.686   71.954   34.425   3.9796   1.3933   7.8211   2.1391 -3.841498 2.552849 
1 1 1  -26   21   23 o   13.283   0.5630  179.197   14.920  168.751   20.255  191.588   22.060   12.865   0.7872   13.702   0.8050 -0.8368740 1.125922 
1 1 1  -26   21   24 o   7.3516   0.8407   56.469   11.759   40.208   15.696   77.271   17.753   6.0612   1.3312   8.6420   1.0271 -2.580770 1.681409 
1 1 1  -26   21   25 o   14.105   0.5360  202.488   15.084  196.697   20.509  209.311   22.262   13.893   0.7381   14.317   0.7775 -0.4238987 1.072028 
1 1 1  -26   21   26 o   8.3640   0.7327   73.528   12.105   79.764   16.397   66.059   17.946   8.7886   0.9329   7.9395   1.1301 0.8491020 1.465433 
1 1 1  -26   21   27 o   4.6248   0.9940   23.532   10.436   30.894   14.125   14.683   15.487   5.2707   1.3377   3.9789   1.4706 1.291816 1.987984 
1 1 1  -26   21   28 o   13.459   0.5549  187.405   14.829  203.897   20.465  169.177   21.516   14.113   0.7250   12.805   0.8402 1.308329 1.109751 
1 1 1  -26   21   29 o   8.2092   0.7372   72.398   11.864   83.791   16.292   59.534   17.312   8.9616   0.9090   7.4568   1.1608 1.504818 1.474352 
1 1 1  -26   21   30 o   7.3722   0.7771   58.050   11.435   57.313   15.653   58.894   16.746   7.3357   1.0669   7.4087   1.1302 -0.7293415E-01 1.554222 
1 1 1  -26   21   31 o   5.4272   0.9793   35.052   11.181   46.456   15.119   21.286   16.611   6.4533   1.2160   4.4010   1.5354 2.052349 1.958577 
1 1 1  -26   21   32 o   6.7841   0.8605   51.789   11.262   57.625   15.358   45.000   16.563   7.3292   1.0477   6.2390   1.3653 1.090254 1.720990 
1 1 1  -26   21   33 o   10.261   0.6393  112.499   13.010  122.483   17.909  101.341   18.932   10.793   0.8296   9.7288   0.9730 1.064498 1.278666 
1 1 1  -26   21   34 o   14.725   0.5413  227.253   15.919  231.417   22.087  222.753   22.965   14.885   0.7419   14.564   0.7884 0.3212833 1.082598 
1 1 1  -26   21   35 o   3.9442   1.0607   16.711   11.502   17.968   17.358   15.727   15.358   4.0467   1.5436   3.8416   1.4551 0.2051148 2.121345 
1 1 1  -26   22    1 o   13.050   0.6602  171.717   17.153  186.930   25.809  159.680   22.958   13.560   0.9517   12.540   0.9154 1.019567 1.320462 
1 1 1  -26   22    2 o   11.012   0.6749  124.209   14.670  147.253   20.791  101.359   20.704   12.053   0.8625   9.9700   1.0383 2.083147 1.349782 
1 1 1  -26   22    3 o   2.9489   0.9140  -9.5813   11.148 -24.1782   15.324   6.8272   16.248   2.2772   1.1015   3.6205   1.4589 -1.343278 1.828017 
1 1 1  -26   22    4 o   12.800   0.6154  167.034   15.662  181.075   21.692  151.741   22.638   13.377   0.8108   12.224   0.9260 1.153279 1.230813 
1 1 1  -26   22    5 o   6.7608   1.0014   49.713   13.139   40.292   20.296   56.510   17.239   6.0947   1.6323   7.4269   1.1606 -1.332216 2.002840 
1 1 1  -26   22    6 o   14.464   0.6056  212.417   17.444  206.997   25.695  217.050   23.757   14.282   0.8995   14.645   0.8111 -0.3626509 1.211214 
1 1 1  -26   22    7 o   6.7876   1.0239   48.838   13.431   57.385   20.272   42.151   17.931   7.3228   1.4355   6.2523   1.4604 1.070545 2.047752 
1 1 1  -26   22    8 o   10.790   0.7106  120.954   15.006  102.833   22.521  135.423   20.123   10.024   1.1234   11.556   0.8707 -1.532279 1.421290 
1 1 1  -26   22    9 o   15.771   0.5769  251.759   18.191  255.324   26.081  248.382   25.386   15.878   0.8213   15.663   0.8104 0.2147150 1.153781 
1 1 1  -26   22   10 o   10.682   0.8921  125.588   16.612  100.099   30.640  136.201   19.770   9.7753   1.5672   11.589   0.8530 -1.813914 1.784282 
1 1 1  -26   22   11 o   4.2969   1.1660   13.117   12.678   18.607   24.849   11.185   14.741   4.8203   1.8449   3.7735   1.4265 1.046869 2.332095 
1 1 1  -26   22   12 f   15.298   0.6960  242.699   19.768  227.788   34.585  249.934   24.091   14.884   1.1618   15.713   0.7666 -0.8291121 1.391938 
1 1 1  -26   22   13 o   7.1348   1.0752   51.391   13.877   66.438   25.738   45.224   16.477   7.7734   1.7026   6.4962   1.3133 1.277215 2.150300 
1 1 1  -26   22   14 o   11.909   0.7539  143.848   17.004  150.738   29.444  140.400   20.828   12.073   1.2194   11.744   0.8868 0.3298082 1.507726 
1 1 1  -26   22   15 o   4.1395   1.1437   11.401   12.959   17.031   22.912   8.7531   15.713   4.6068   1.7696   3.6722   1.4495 0.9346516 2.287453 
1 1 1  -26   22   16 o   6.0648   1.1203   42.336   13.552   31.046   23.734   47.798   16.508   5.4503   1.8373   6.6793   1.2824 -1.228994 2.240606 
1 1 1  -26   22   17 o   4.2431   1.2047  -6.6183   17.043 -28.9377   21.217   33.982   28.616   2.7505   1.3218   5.7358   2.0144 -2.985276 2.409328 
1 1 1  -26   22   18 o   7.0285   1.3615   55.213   19.357   51.942   24.782   60.332   31.001   6.8007   1.7955   7.2562   2.0472 -0.4554601 2.723047 
1 1 1  -26   22   19 o   20.378   0.7542  423.031   30.279  398.929   39.118  459.052   47.822   19.705   0.9926   21.051   1.1359 -1.345974 1.508472 
1 1 1  -26   22   20 o   4.3432   1.1658   14.554   15.467   27.299   17.891 -23.1538   30.772   5.0323   1.5891   3.6541   1.7061 1.378229 2.331568 
1 1 1  -26   22   21 o   5.9869   1.2059   26.846   15.798   6.9902   18.661   77.076   29.680   3.7622   1.5457   8.2116   1.8514 -4.449366 2.411815 
1 1 1  -26   22   22 o   10.485   0.7072  113.663   14.580  112.694   22.723  114.341   19.008   10.416   1.0908   10.554   0.9005 -0.1388187 1.414469 
1 1 1  -26   22   23 o   12.662   0.6945  166.082   16.864  163.926   27.998  167.310   21.125   12.537   1.1166   12.786   0.8261 -0.2482338 1.388976 
1 1 1  -26   22   24 o   20.486   0.5209  429.205   21.273  461.795   29.824  395.451   30.352   21.299   0.7001   19.673   0.7714 1.626389 1.041761 
1 1 1  -26   22   25 o   4.2861   1.0628   18.288   11.518   12.106   16.682   23.919   15.922   3.8829   1.5049   4.6892   1.5011 -0.8062682 2.125551 
1 1 1  -26   22   26 o   3.9362   0.9012   1.2082   11.165   37.267   16.940 -26.4853   14.846   5.7391   1.4695   2.1333   1.0435 3.605805 1.802323 
1 1 1  -26   22   27 o   3.7700   1.0166   12.287   10.702   9.6013   15.323   14.844   14.952   3.6058   1.4288   3.9341   1.4465 -0.3283160 2.033238 
1 1 1  -26   22   28 o   6.6816   0.8788   53.186   11.084   75.014   15.059   27.380   16.374   8.4785   0.8881   4.8847   1.5168 3.593833 1.757684 
1 1 1  -26   22   29 o   4.7615   1.0208   26.067   10.605   28.286   14.508   23.521   15.540   4.9603   1.4009   4.5626   1.4851 0.3976474 2.041541 
1 1 1  -26   22   30 o   13.596   0.5510  191.435   14.924  188.165   20.157  195.402   22.202   13.487   0.7473   13.705   0.8100 -0.2171564 1.102045 
1 1 1  -26   22   31 o   7.8182   0.7561   66.091   11.749   67.679   15.905   64.184   17.431   7.9580   0.9993   7.6785   1.1351 0.2794681 1.512292 
1 1 1  -26   22   32 o   8.3428   0.7159   74.535   11.877   64.524   16.182   86.227   17.488   7.7174   1.0484   8.9681   0.9750 -1.250722 1.431706 
1 1 1  -26   22   33 o   7.6045   0.7773   63.990   11.710   68.101   15.923   59.149   17.279   7.9293   1.0041   7.2797   1.1868 0.6496363 1.554576 
1 1 1  -26   22   34 o   4.4972   1.0396   21.665   11.841   40.374   17.837   6.9229   15.833   5.6609   1.5362   3.3335   1.4010 2.327351 2.079127 
1 1 1  -26   23    1 o   11.411   0.6944  132.623   15.768  136.617   23.650  129.427   21.156   11.555   1.0234   11.267   0.9389 0.2879190 1.388797 
1 1 1  -26   23    2 o   4.0051   0.9957   9.6145   11.631  -9.1699   16.455   28.368   16.442   2.8678   1.3055   5.1424   1.5036 -2.274558 1.991302 
1 1 1  -26   23    3 o   13.996   0.5900  199.313   16.474  209.322   22.917  188.612   23.697   14.369   0.7974   13.622   0.8698 0.7469072 1.180008 
1 1 1  -26   23    4 o   4.8156   1.0091   23.208   11.457   38.240   16.196   8.1540   16.208   5.9490   1.3868   3.6821   1.4662 2.266888 2.018209 
1 1 1  -26   23    5 o   5.1886   1.1319   28.247   12.835   31.981   19.554   25.421   17.013   5.4563   1.6508   4.9210   1.5491 0.5352993 2.263869 
1 1 1  -26   23    6 o   10.805   0.6967  118.266   14.976  128.393   22.645  110.393   19.966   11.207   1.0103   10.403   0.9596 0.8041229 1.393412 
1 1 1  -26   23    7 o   9.8589   0.7491  101.276   14.507   85.991   21.461  114.135   19.685   9.1350   1.1747   10.583   0.9300 -1.447829 1.498279 
1 1 1  -26   23    8 o   11.710   0.8334  144.917   17.535  132.883   32.182  149.999   20.912   11.273   1.4274   12.147   0.8608 -0.8740940 1.666898 
1 1 1  -26   23    9 o   8.9712   0.9474   76.712   15.527  101.979   30.098   67.550   18.125   9.8386   1.5296   8.1038   1.1183 1.734858 1.894761 
1 1 1  -26   23   10 o   21.565   0.6370  465.291   26.043  500.918   45.311  447.717   31.825   22.112   1.0246   21.019   0.7570 1.092691 1.273933 
1 1 1  -26   23   11 o   6.6430   1.1196   50.518   14.232   37.849   25.938   55.976   17.023   5.9204   1.9181   7.3655   1.1556 -1.445091 2.239281 
1 1 1  -26   23   12 o   8.8125   0.8797   73.566   14.663  104.000   26.580   60.251   17.581   9.9850   1.3310   7.6400   1.1506 2.344981 1.759357 
1 1 1  -26   23   13 o   35.412   0.6693  1248.12   45.379  1398.66   77.924  1170.87   55.821   36.890   1.0562   33.933   0.8225 2.956577 1.338672 
1 1 1  -26   23   14 o   6.4661   1.1215   39.501   13.977   70.475   25.278   25.862   16.774   8.0031   1.6345   4.9292   1.5360 3.073926 2.243026 
1 1 1  -26   23   15 o   19.590   0.6178  388.721   23.120  400.806   39.197  382.273   28.630   19.767   0.9915   19.414   0.7374 0.3530655 1.235611 
1 1 1  -26   23   16 o   7.8586   1.1289   64.522   15.200   61.875   17.443   72.877   30.987   7.7326   1.1279   7.9846   1.9559 -0.2519250 2.257806 
1 1 1  -26   23   17 o   3.9854   1.1075   10.070   13.989   21.253   15.820 -30.0282   29.958   4.5296   1.4996   3.4412   1.6303 1.088414 2.215093 
1 1 1  -26   23   18 o   17.195   0.7111  296.143   21.558  286.657   24.981  323.819   42.670   16.789   0.7440   17.602   1.2121 -0.8131218 1.422217 
1 1 1  -26   23   19 o   4.2640   1.2227   10.056   13.730   7.6731   15.465   18.923   29.835   3.5570   1.4268   4.9711   1.9861 -1.414068 2.445500 
1 1 1  -26   23   20 o   13.935   0.8133  217.026   18.333  229.558   20.977  176.488   37.726   15.032   0.6978   12.838   1.4693 2.193673 1.626589 
1 1 1  -26   23   21 o   4.9694   1.2093   26.757   15.039   34.361   17.712   7.1096   28.471   5.5469   1.5413   4.3919   1.8639 1.155013 2.418616 
1 1 1  -26   23   22 o   11.650   0.6717  136.850   15.361  157.622   24.757  123.848   19.588   12.330   1.0039   10.970   0.8928 1.359733 1.343471 
1 1 1  -26   23   23 o   3.6174   1.0537   6.4176   11.773   9.1557   20.111   4.9903   14.521   3.9379   1.6097   3.2969   1.3600 0.6409948 2.107308 
1 1 1  -26   23   24 f   3.8037   1.0431   10.324   12.191  -5.6724   20.165   19.537   15.304   3.2852   1.4751   4.3222   1.4753 -1.036986 2.086208 
1 1 1  -26   23   25 o   6.6608   1.0928   51.409   13.998   47.803   22.761   53.602   17.753   6.3680   1.7384   6.9536   1.3249 -0.5855846 2.185701 
1 1 1  -26   23   26 o   2.8380   0.9009  -8.1470   11.517 -30.2817   19.201   4.2903   14.393   2.4711   1.2039   3.2049   1.3406 -0.7337768 1.801896 
1 1 1  -26   23   27 o   3.5523   1.0608   5.5567   12.403   7.0755   21.117   4.7567   15.326   3.8109   1.6106   3.2937   1.3810 0.5171771 2.121591 
1 1 1  -26   23   28 o   7.7257   0.9540   60.871   13.839   97.537   23.676   41.845   17.055   9.4456   1.2533   6.0059   1.4388 3.439629 1.908094 
1 1 1  -26   23   29 o   13.034   0.6825  178.982   16.914  183.470   28.816  176.623   20.891   13.045   1.1045   13.024   0.8020 0.2052116E-01 1.364961 
1 1 1  -26   23   30 o   13.964   0.6717  207.841   17.783  206.723   30.217  208.434   21.995   13.796   1.0952   14.133   0.7782 -0.3373966 1.343472 
1 1 1  -26   23   31 o   3.1966   0.9510   3.7140   10.642  -3.5144   14.968   11.104   15.134   2.8107   1.2656   3.5826   1.4199 -0.7719202 1.902092 
1 1 1  -26   23   32 o   8.2423   0.7457   74.472   12.263   80.046   17.370   68.934   17.315   8.5781   1.0125   7.9065   1.0950 0.6715813 1.491356 
1 1 1  -26   23   33 o   2.6889   0.8671  -5.2500   10.374  -1.5910   14.784  -8.7990   14.560   2.8418   1.2704   2.5361   1.1806 0.3056047 1.734274 
1 1 1  -26   24    1 o   5.4690   1.2132   32.293   14.823   35.307   20.499   28.989   21.461   5.6800   1.6839   5.2581   1.7469 0.4218760 2.426355 
1 1 1  -26   24    2 o   10.950   0.6810  123.236   14.816  138.184   20.864  108.029   21.044   11.639   0.8963   10.260   1.0255 1.379141 1.362022 
1 1 1  -26   24    3 o   5.0787   1.0393   27.743   11.303   22.067   15.986   33.418   15.984   4.6186   1.5064   5.5388   1.4322 -0.9202204 2.078576 
1 1 1  -26   24    4 o   12.783   0.6152  166.573   15.710  175.283   22.219  157.865   22.216   13.123   0.8466   12.442   0.8928 0.6812658 1.230335 
1 1 1  -26   24    5 o   19.395   0.5547  381.177   21.494  397.887   31.297  366.259   29.571   19.794   0.7906   18.996   0.7784 0.7985439 1.109435 
1 1 1  -26   24    6 o   3.4374   1.0188   2.9570   11.693   6.1683   17.912   0.5728   15.434   3.6911   1.5151   3.1837   1.3623 0.5073714 2.037529 
1 1 1  -26   24    7 o   15.687   0.7586  263.190   21.285  229.388   38.781  277.762   25.463   14.831   1.3074   16.544   0.7696 -1.712925 1.517112 
1 1 1  -26   24    8 o   6.6688   1.1568   50.045   14.212   42.242   28.421   52.647   16.411   6.2002   2.0077   7.1374   1.1497 -0.9372387 2.313577 
1 1 1  -26   24    9 o   12.703   0.7789  167.079   17.848  164.587   33.194  168.092   21.169   12.552   1.3223   12.854   0.8234 -0.3024063 1.557724 
1 1 1  -26   24   10 o   10.198   0.8728  108.242   15.963  107.729   30.013  108.444   18.850   10.094   1.4866   10.303   0.9148 -0.2082796 1.745561 
1 1 1  -26   24   11 o   5.2143   1.1986   27.089   13.489   35.070   24.323   23.544   16.210   5.6970   1.8581   4.7316   1.5146 0.9654312 2.397231 
1 1 1  -26   24   12 o   25.385   0.6300  647.220   30.518  695.433   52.342  622.390   37.563   26.015   1.0060   24.755   0.7587 1.260717 1.260024 
1 1 1  -26   24   13 o   7.0566   1.0328   49.800   13.415   70.845   24.028   40.269   16.170   8.0348   1.5515   6.0785   1.3637 1.956306 2.065577 
1 1 1  -26   24   14 o   6.4332   1.1405   45.416   13.872   47.609   24.949   44.434   16.689   6.4778   1.8397   6.3886   1.3485 0.8927298E-01 2.280975 
1 1 1  -26   24   15 o   14.380   0.8780  215.696   24.747  211.974   31.878  221.339   39.257   14.288   1.1156   14.473   1.3562 -0.1849585 1.756083 
1 1 1  -26   24   16 o   12.880   0.7982  162.790   18.300  151.897   21.177  194.913   36.366   12.180   0.8694   13.581   1.3389 -1.400958 1.596388 
1 1 1  -26   24   17 o   8.1506   1.1187   70.558   15.345   68.305   17.546   77.889   31.649   8.1123   1.0814   8.1888   1.9588 -0.7654190E-01 2.237478 
1 1 1  -26   24   18 o   10.910   0.9090  126.780   16.933  128.000   19.537  123.093   33.951   11.171   0.8744   10.650   1.5940 0.5216055 1.818087 
1 1 1  -26   24   19 o   3.1619   1.0378 -10.3333   12.869 -10.3175   14.553 -10.3898   27.562   2.5898   1.1968   3.7340   1.6959 -1.144137 2.075645 
1 1 1  -26   24   20 o   8.8596   1.0045   78.217   14.254   72.978   15.948   99.028   31.785   8.4038   0.9488   9.3153   1.7708 -0.9115210 2.008984 
1 1 1  -26   24   21 o   7.8820   0.7296   64.183   11.411   53.941   15.458   76.448   16.916   7.1828   1.0760   8.5812   0.9856 -1.398379 1.459211 
1 1 1  -26   24   22 o   7.6383   0.8085   61.400   12.330   63.934   18.091   59.202   16.851   7.7783   1.1629   7.4983   1.1236 0.2800183 1.617048 
1 1 1  -26   24   23 o   7.2581   0.8776   56.706   12.155   77.110   18.090   39.912   16.411   8.5660   1.0559   5.9502   1.4021 2.615720 1.755195 
1 1 1  -26   24   24 o   12.663   0.5852  166.015   14.788  180.238   21.125  152.347   20.708   13.209   0.7997   12.117   0.8545 1.092405 1.170332 
1 1 1  -26   24   25 o   3.6065   0.9850   8.9298   10.908  -3.0517   15.965   19.419   14.938   2.9743   1.3256   4.2388   1.4573 -1.264518 1.969949 
1 1 1  -26   24   26 f   2.4101   0.8075 -14.8058   10.342 -13.1997   15.300 -16.1569   14.033   2.5243   1.1864   2.2958   1.0956 0.2284091 1.614924 
1 1 1  -26   24   27 o   6.9770   0.8988   54.715   12.077   54.774   17.256   54.658   16.908   6.9728   1.2848   6.9812   1.2572 -0.8419514E-02 1.797525 
1 1 1  -26   24   28 o   9.3050   0.8052   87.649   14.451  124.824   24.559   67.963   17.872   10.703   1.1473   7.9071   1.1301 2.795709 1.610419 
1 1 1  -26   24   29 o   11.587   0.7154  141.373   15.923  156.327   26.980  133.380   19.725   11.944   1.1294   11.229   0.8783 0.7159414 1.430751 
1 1 1  -26   24   30 o   13.808   0.6683  197.529   17.702  228.816   30.372  181.431   21.786   14.504   1.0470   13.112   0.8307 1.391454 1.336539 
1 1 1  -26   24   31 o   5.5060   1.1478   36.051   12.928   50.199   22.564   29.137   15.774   6.1563   1.7499   4.8558   1.4856 1.300541 2.295500 
1 1 1  -26   25    1 o   8.4968   1.2882   80.316   19.279   80.245   22.417   80.519   37.781   8.7518   1.2807   8.2418   2.2354 0.5099926 2.576338 
1 1 1  -26   25    2 o   11.159   0.9569  126.555   18.164  122.558   20.699  139.941   37.880   10.931   0.9468   11.387   1.6633 -0.4558849 1.913880 
1 1 1  -26   25    3 o   15.248   0.6268  232.994   18.877  209.280   24.457  267.945   29.691   14.319   0.8540   16.177   0.9177 -1.857746 1.253596 
1 1 1  -26   25    4 o   12.490   0.7057  156.777   17.425  135.255   22.691  187.710   27.203   11.472   0.9889   13.508   1.0069 -2.036107 1.411334 
1 1 1  -26   25    5 o   3.4457   1.0756  -3.2878   14.301  -1.7517   18.456  -5.5964   22.625   3.3437   1.4601   3.5477   1.5798 -0.2040179 2.151181 
1 1 1  -26   25    6 o   8.0920   1.2049   79.401   18.361   49.928   31.107   95.160   22.747   6.6203   2.0959   9.5637   1.1892 -2.943342 2.409820 
1 1 1  -26   25    7 o   20.135   0.6619  408.565   24.839  435.615   44.566  396.375   29.917   20.524   1.0857   19.746   0.7575 0.7782154 1.323874 
1 1 1  -26   25    8 o   12.046   0.7938  149.233   17.268  153.460   32.392  147.554   20.410   12.072   1.3416   12.020   0.8490 0.5175591E-01 1.587687 
1 1 1  -26   25    9 o   17.313   0.6706  301.291   21.586  325.822   39.020  290.473   25.912   17.731   1.1003   16.895   0.7669 0.8364201 1.341198 
1 1 1  -26   25   10 o   13.220   0.7338  182.392   17.983  175.221   31.697  185.795   21.838   12.943   1.2245   13.496   0.8091 -0.5526838 1.467610 
1 1 1  -26   25   11 o   4.5833   1.1725   20.262   13.078   16.762   24.645   21.634   15.430   4.6282   1.8190   4.5383   1.4799 0.8989668E-01 2.345001 
1 1 1  -26   25   12 o   5.5000   1.1039   23.757   12.675   60.811   24.332   9.9583   14.849   7.3446   1.6914   3.6554   1.4189 3.689176 2.207734 
1 1 1  -26   25   13 o   10.070   0.8047  106.795   15.192  101.965   26.150  109.255   18.664   9.8216   1.3312   10.318   0.9045 -0.4959421 1.609431 
1 1 1  -26   25   14 f   18.618   0.8343  373.168   29.870  415.752   38.913  312.081   46.607   20.083   0.9688   17.154   1.3585 2.929209 1.668581 
1 1 1  -26   25   15 o   9.3998   0.9558   82.083   16.145   68.908   18.561  123.044   32.727   8.1235   1.1424   10.676   1.5327 -2.552503 1.911653 
1 1 1  -26   25   16 o   6.6241   1.1995   51.458   14.941   54.820   17.111   40.665   30.657   7.2282   1.1836   6.0201   2.0866 1.208184 2.398971 
1 1 1  -26   25   17 o   6.4593   1.2308   48.602   14.559   50.214   16.399   42.599   31.641   6.8031   1.2514   6.1155   2.1199 0.6875086 2.461641 
1 1 1  -26   25   18 o   10.567   0.9140  120.964   16.378  123.213   18.897  114.173   32.836   10.945   0.8633   10.190   1.6112 0.7549467 1.827915 
1 1 1  -26   25   19 o   3.2890   0.9688   1.1532   11.920   13.662   13.296 -50.0786   26.908   3.7913   1.3686   2.7867   1.3715 1.004583 1.937550 
1 1 1  -26   25   20 o   5.7699   0.8964   37.312   10.251   44.663   13.758   28.135   15.370   6.5293   1.0536   5.0105   1.4506 1.518820 1.792820 
1 1 1  -26   25   21 o   4.5082   1.0033   22.193   10.123   19.102   13.901   25.684   14.772   4.2279   1.4060   4.7886   1.4317 -0.5606880 2.006634 
1 1 1  -26   25   22 o   3.1350   0.9359  -0.7580   10.522   12.032   15.980 -10.5461   13.980   3.7835   1.4711   2.4865   1.1573 1.297010 1.871711 
1 1 1  -26   25   23 o   4.1938   1.0077   16.604   10.938   30.491   16.088   4.6698   14.914   5.1298   1.4838   3.2579   1.3639 1.871920 2.015409 
1 1 1  -26   25   24 o   4.3841   0.8961   18.651   10.848  -8.5342   16.314   40.200   14.524   2.7866   1.2803   5.9815   1.2542 -3.194870 1.792230 
1 1 1  -26   25   25 o   5.0498   1.0059   30.093   11.236   17.518   16.707   40.477   15.182   4.1366   1.5277   5.9631   1.3089 -1.826506 2.011731 
1 1 1  -26   25   26 o   2.7926   0.8888  -4.7542   10.590 -11.0638   15.695   0.5193   14.349   2.6198   1.2216   2.9654   1.2913 -0.3455961 1.777602 
1 1 1  -26   25   27 o   8.2148   0.7641   73.444   12.469   82.815   17.675   64.161   17.592   8.7809   1.0065   7.6488   1.1500 1.132069 1.528197 
1 1 1  -26   25   28 o   2.6987   0.8504  -8.2546   10.142 -23.5441   14.311   7.1747   14.376   2.1013   1.0272   3.2961   1.3557 -1.194738 1.700878 
1 1 1  -26   25   29 o   4.5990   1.0180   25.192   10.730   32.966   15.263   17.595   15.088   5.2110   1.4240   3.9871   1.4550 1.223835 2.035909 
1 1 1  -26   25   30 o   5.7598   1.0004   40.755   11.501   45.596   15.975   35.544   16.573   6.1851   1.3308   5.3346   1.4939 0.8504996 2.000748 
1 1 1  -26   26    1 o   9.2218   1.1494   84.579   18.717   73.537   21.727  116.361   36.860   8.3477   1.3014   10.096   1.8951 -1.748103 2.298895 
1 1 1  -26   26    2 o   5.0561   1.3204   21.453   14.535   18.590   16.101   34.056   33.778   4.3236   1.5114   5.7885   2.1654 -1.464949 2.640712 
1 1 1  -26   26    3 o   6.0776   1.2508   45.023   15.298   50.342   17.048   23.033   34.663   6.8144   1.2983   5.3408   2.1384 1.473525 2.501606 
1 1 1  -26   26    4 o   13.121   0.9099  184.182   20.611  187.371   23.955  175.093   40.447   13.518   0.8860   12.724   1.5894 0.7945662 1.819714 
1 1 1  -26   26    5 o   17.062   0.8933  307.198   30.160  314.689   40.215  297.567   45.597   17.367   1.1578   16.756   1.3606 0.6111126 1.786518 
1 1 1  -26   26    6 o   11.092   1.1152  130.926   24.549  114.215   32.509  153.102   37.449   10.279   1.5814   11.905   1.5728 -1.626658 2.230340 
1 1 1  -26   26    7 o   6.8898   1.4160   56.870   21.641   71.681   28.222   35.731   33.716   7.9163   1.8205   5.8633   2.1693 2.053069 2.831974 
1 1 1  -26   26    8 o   14.532   0.9602  230.074   26.941  258.714   35.481  191.080   41.401   15.760   1.1257   13.304   1.5559 2.455571 1.920419 
1 1 1  -26   26    9 o   18.953   0.6751  370.176   24.339  369.738   41.265  370.409   30.141   18.857   1.0941   19.049   0.7911 -0.1918736 1.350214 
1 1 1  -26   26   10 o   12.624   0.7691  166.870   18.294  162.021   31.336  169.378   22.533   12.399   1.2637   12.849   0.8769 -0.4500570 1.538109 
1 1 1  -26   26   11 o   10.914   0.8044  122.504   16.831  131.290   28.514  117.805   20.851   11.148   1.2789   10.680   0.9762 0.4684029 1.608869 
1 1 1  -26   26   12 f   15.242   0.6475  226.913   18.857  281.512   33.041  200.540   22.964   16.488   1.0020   13.996   0.8204 2.492582 1.294965 
1 1 1  -26   26   13 o   9.2705   1.2154  103.349   20.715  123.256   26.448   71.752   33.320   10.812   1.2231   7.7288   2.1006 3.083373 2.430710 
1 1 1  -26   26   14 o   3.7767   1.1605   2.8754   13.545   2.9029   15.154   2.7664   30.209   3.2408   1.3667   4.3127   1.8759 -1.071944 2.320968 
1 1 1  -26   26   15 o   8.3858   1.0793   73.385   15.372   68.968   17.642   87.314   31.326   8.1201   1.0863   8.6515   1.8653 -0.5314150 2.158590 
1 1 1  -26   26   16 o   7.6074   1.1608   61.040   15.010   57.275   17.034   74.123   31.751   7.3706   1.1556   7.8443   2.0136 -0.4737000 2.321631 
1 1 1  -26   26   17 o   4.9878   1.2323   25.873   13.658   25.616   15.587   26.722   28.338   4.8051   1.4780   5.1705   1.9722 -0.3653283 2.464577 
1 1 1  -26   26   18 o   3.1553   1.0320  -7.2090   13.001  -3.1854   14.524 -23.4335   29.166   2.8581   1.2696   3.4524   1.6274 -0.5943701 2.064077 
1 1 1  -26   26   19 o   5.7156   0.8791   35.084   10.218   19.783   13.708   54.219   15.330   4.2681   1.3951   7.1631   1.0701 -2.894935 1.758196 
1 1 1  -26   26   20 o   5.1070   0.9537   30.035   9.9304   33.375   13.224   25.717   15.037   5.4591   1.2395   4.7550   1.4497 0.7041368 1.907361 
1 1 1  -26   26   21 o   4.4276   0.8951   20.471   10.060   38.082   13.781   0.3840   14.718   5.8389   1.2195   3.0162   1.3106 2.822736 1.790223 
1 1 1  -26   26   22 o   3.6849   0.9813   10.382   10.466   21.174   15.188   0.6215   14.443   4.3711   1.4698   2.9988   1.3007 1.372222 1.962683 
1 1 1  -26   26   23 o   6.7659   0.9037   50.897   11.960   57.474   17.327   44.913   16.528   7.2712   1.1915   6.2605   1.3590 1.010687 1.807361 
1 1 1  -26   26   24 o   6.8338   0.9038   55.117   11.719   34.754   17.233   72.635   15.985   5.3962   1.5277   8.2715   0.9662 -2.875355 1.807649 
1 1 1  -26   26   25 o   3.2187   0.9602   4.6214   10.659   0.3675   16.175   7.8862   14.170   3.0974   1.3593   3.3400   1.3566 -0.2426186 1.920445 
1 1 1  -26   26   26 o   3.1716   0.9348   4.0952   10.365  -5.8704   15.695   11.804   13.804   2.7837   1.2702   3.5595   1.3719 -0.7758081 1.869599 
1 1 1  -26   26   27 o   2.6285   0.8564  -8.1966   10.455  -2.3772   15.382 -13.1933   14.254   2.8830   1.2918   2.3741   1.1247 0.5089355 1.712804 
1 1 1  -26   26   28 o   5.7940   0.9099   39.837   11.164   18.534   15.496   62.825   16.097   4.0407   1.4746   7.5473   1.0664 -3.506569 1.819796 
1 1 1  -26   27    1 o   9.9513   0.8151  103.129   16.101   97.612   21.291  110.497   24.606   9.6633   1.1017   10.239   1.2015 -0.5760365 1.630141 
1 1 1  -26   27    2 o   6.5163   1.0966   44.730   13.764   34.872   17.134   62.663   23.110   5.5776   1.5023   7.4550   1.5980 -1.877358 2.193285 
1 1 1  -26   27    3 o   9.8847   0.8708  103.185   17.211  101.427   24.462  104.908   24.219   9.7939   1.2489   9.9755   1.2139 -0.1816044 1.741644 
1 1 1  -26   27    4 o   5.5656   1.3445   32.339   17.548   43.710   28.907   25.703   22.082   6.1535   2.0266   4.9777   1.7674 1.175778 2.688972 
1 1 1  -26   27    5 o   6.0846   1.3172   41.976   17.023   44.751   28.657   40.463   21.162   6.2118   2.0164   5.9574   1.6951 0.2544427 2.634303 
1 1 1  -26   27    6 o   14.999   0.9642  246.486   28.039  288.657   37.929  195.670   41.635   16.594   1.1428   13.404   1.5532 3.190648 1.928307 
1 1 1  -26   27    7 o   9.7248   1.2251  103.491   22.637   63.061   29.733  159.247   34.916   7.2885   1.9857   12.161   1.4356 -4.872517 2.450300 
1 1 1  -26   27    8 o   14.723   0.9275  236.173   26.500  264.445   35.128  198.835   40.370   15.900   1.1047   13.545   1.4902 2.354946 1.854972 
1 1 1  -26   27    9 o   7.7646   1.3643   73.208   21.051   81.452   26.930   60.258   33.752   8.4868   1.6460   7.0423   2.1763 1.444458 2.728646 
1 1 1  -26   27   10 o   13.882   0.9135  201.895   24.980  186.648   32.200  224.941   39.587   13.286   1.2119   14.478   1.3671 -1.192435 1.826937 
1 1 1  -26   27   11 o   10.696   1.0425  121.034   21.877  107.999   27.852  142.031   35.350   10.012   1.3910   11.381   1.5531 -1.369020 2.084946 
1 1 1  -26   27   12 o   9.5040   1.2005  106.159   20.974  117.031   26.476   87.839   34.368   10.479   1.2633   8.5288   2.0419 1.950460 2.401091 
1 1 1  -26   27   13 f   12.516   0.8436  167.262   18.312  168.626   21.286  163.378   35.921   12.799   0.8315   12.234   1.4681 0.5650177 1.687231 
1 1 1  -26   27   14 o   9.0177   1.1227   95.803   16.208   99.786   18.544   82.912   33.359   9.7967   0.9464   8.2388   2.0362 1.557946 2.245418 
1 1 1  -26   27   15 o   6.6875   1.2038   52.583   14.679   53.974   16.642   47.706   31.156   7.1229   1.1682   6.2522   2.1051 0.8706903 2.407565 
1 1 1  -26   27   16 o   3.6917   1.1064   6.7751   12.840   9.7600   14.578  -3.5491   27.112   3.5572   1.3987   3.8262   1.7147 -0.2689924 2.212817 
1 1 1  -26   27   17 o   10.075   0.9262  106.921   16.118  102.965   18.516  119.296   32.749   9.9152   0.9337   10.234   1.6000 -0.3189840 1.852498 
1 1 1  -26   27   18 o   10.615   0.6199  117.624   13.155  121.132   18.589  114.104   18.619   10.781   0.8621   10.449   0.8909 0.3318005 1.239750 
1 1 1  -26   27   19 o   12.064   0.5681  151.639   13.620  158.370   18.536  143.738   20.081   12.385   0.7483   11.743   0.8550 0.6422205 1.136211 
1 1 1  -26   27   20 o   7.7976   0.7213   64.578   11.185   64.544   15.062   64.620   16.701   7.8201   0.9630   7.7751   1.0740 0.4499531E-01 1.442539 
1 1 1  -26   27   21 o   3.2726   0.9426   5.9921   9.9700  -0.1059   14.336   11.704   13.875   2.9423   1.2857   3.6029   1.3787 -0.6606662 1.885169 
1 1 1  -26   27   22 o   3.6553   0.9900   12.169   10.253   8.1305   15.003   15.708   14.045   3.4266   1.3943   3.8840   1.4059 -0.4573951 1.980056 
1 1 1  -26   27   23 o   12.313   0.5827  159.277   14.322  170.440   20.296  148.206   20.212   12.763   0.7951   11.863   0.8519 0.9003611 1.165351 
1 1 1  -26   27   24 o   6.9706   0.9022   57.088   11.994   87.816   17.336   28.873   16.612   9.0572   0.9570   4.8839   1.5297 4.173299 1.804389 
1 1 1  -26   27   25 o   3.7428   1.0185   13.838   10.745   13.026   15.723   14.550   14.719   3.7139   1.4550   3.7717   1.4255 -0.5781507E-01 2.036929 
1 1 1  -26   27   26 o   5.2234   1.0583   34.818   11.920   26.458   18.499   40.754   15.588   4.6225   1.6198   5.8243   1.3624 -1.201750 2.116636 
1 1 1  -26   28    1 o   4.7375   1.0972   14.862   15.360   48.738   21.933 -17.7444   21.517   6.4680   1.6803   3.0070   1.4113 3.461045 2.194324 
1 1 1  -26   28    2 o   8.9456   0.9851   89.157   16.728   68.383   23.906  109.087   23.415   7.7388   1.5975   10.152   1.1532 -2.413698 1.970265 
1 1 1  -26   28    3 o   5.5808   1.0839   31.132   14.914   2.6825   20.375   63.970   21.890   3.6300   1.5595   7.5316   1.5058 -3.901644 2.167872 
1 1 1  -26   28    4 o   14.536   0.7887  225.421   21.508  213.944   36.851  231.351   26.487   14.114   1.3054   14.958   0.8854 -0.8436260 1.577375 
1 1 1  -26   28    5 o   4.5929   1.2697   17.031   16.261   26.235   27.613   12.145   20.120   5.1162   1.9480   4.0697   1.6292 1.046504 2.539489 
1 1 1  -26   28    6 o   16.781   0.7261  295.964   22.951  290.041   39.421  299.000   28.228   16.524   1.1929   17.038   0.8284 -0.5138874 1.452292 
1 1 1  -26   28    7 o   8.8654   1.0035   83.218   17.116  105.307   27.623   69.452   21.807   9.8417   1.4033   7.8891   1.4349 1.952598 2.007091 
1 1 1  -26   28    8 o   5.0277   1.1472   17.739   13.678   54.565   25.108   2.1965   16.311   6.7744   1.8161   3.2809   1.4021 3.493489 2.294345 
1 1 1  -26   28    9 o   6.4611   1.1790   44.492   14.742   65.213   25.911   34.574   17.926   7.4325   1.7687   5.4896   1.5595 1.942963 2.358048 
1 1 1  -26   28   10 o   4.7071   1.1816   19.452   13.498   37.525   23.903   10.990   16.356   5.6543   1.8419   3.7600   1.4806 1.894336 2.363207 
1 1 1  -26   28   11 o   7.8149   1.3182   74.264   19.996   76.319   25.535   71.007   32.153   8.1152   1.6299   7.5147   2.0723 0.6005034 2.636444 
1 1 1  -26   28   12 o   3.6718   1.0891   6.3401   13.617   14.655   15.474 -22.2031   28.670   3.9297   1.4665   3.4139   1.6105 0.5158739 2.178170 
1 1 1  -26   28   13 o   4.6935   1.1584   25.172   14.080   32.795   16.337   3.1627   27.760   5.3236   1.4806   4.0633   1.7820 1.260296 2.316861 
1 1 1  -26   28   14 o   10.066   1.0546  121.676   16.644  128.468   19.142  100.626   33.699   11.104   0.8619   9.0280   1.9251 2.076471 2.109266 
1 1 1  -26   28   15 o   8.2690   1.1387   85.437   15.447   91.107   17.738   67.642   31.426   9.3060   0.9531   7.2321   2.0684 2.073922 2.277458 
1 1 1  -26   28   16 o   15.439   0.7330  247.041   19.910  240.150   23.106  266.912   39.238   15.243   0.7579   15.635   1.2548 -0.3915329 1.465950 
1 1 1  -26   28   17 o   11.553   0.9077  154.714   17.154  162.819   19.752  129.845   34.599   12.529   0.7883   10.578   1.6354 1.950642 1.815465 
1 1 1  -26   28   18 o   12.907   0.7768  175.711   16.976  172.706   19.398  185.539   35.082   12.916   0.7509   12.897   1.3601 0.1951694E-01 1.553625 
1 1 1  -26   28   19 f   4.3287   1.1659   16.897   11.473   14.898   12.671   25.996   27.030   3.7758   1.3390   4.8816   1.9090 -1.105826 2.331777 
1 1 1  -26   28   20 o   15.156   0.5302  236.921   16.006  215.141   21.523  263.870   23.941   14.384   0.7482   15.927   0.7516 -1.543103 1.060492 
1 1 1  -26   28   21 o   3.4920   0.9507   8.4232   10.648   20.289   13.904  -8.4108   16.560   4.2113   1.4063   2.7727   1.2797 1.438608 1.901417 
1 1 1  -26   28   22 o   6.2366   0.9680   46.026   11.756   50.670   16.398   41.115   16.863   6.6257   1.2838   5.8475   1.4492 0.7781992 1.936070 
1 1 1  -26   28   23 o   10.485   0.6878  118.572   14.416  123.450   20.738  114.009   20.054   10.697   0.9694   10.274   0.9760 0.4222574 1.375564 
1 1 1  -26   28   24 o   3.8725   1.0382   12.971   12.020   27.454   17.362  -0.3609   16.658   4.6946   1.5715   3.0505   1.3572 1.644067 2.076440 
1 1 1  -26   29    1 o   5.8112   1.1327   40.659   14.355   54.441   19.626   24.805   21.050   6.8680   1.4730   4.7545   1.7212 2.113539 2.265397 
1 1 1  -26   29    2 o   4.7665   1.1975   25.227   14.422   28.446   19.618   21.442   21.274   4.9710   1.6705   4.5620   1.7162 0.4089603 2.394936 
1 1 1  -26   29    3 o   4.7705   1.1838   25.405   13.972   25.144   19.540   25.679   19.985   4.7489   1.6648   4.7920   1.6834 -0.4308748E-01 2.367553 
1 1 1  -26   29    4 o   4.7066   1.2357   18.365   15.712   40.477   25.995   5.6365   19.723   5.7524   1.9230   3.6607   1.5523 2.091739 2.471344 
1 1 1  -26   29    5 o   8.0390   1.1699   82.242   17.465   55.941   29.762   96.056   21.569   6.6150   2.0435   9.4629   1.1397 -2.847851 2.339823 
1 1 1  -26   29    6 o   7.6291   1.1776   68.779   16.894   69.757   28.280   68.236   21.065   7.5044   1.8864   7.7538   1.4103 -0.2494049 2.355281 
1 1 1  -26   29    7 o   13.730   0.7492  201.052   19.117  198.432   33.657  202.300   23.227   13.507   1.2459   13.953   0.8324 -0.4461136 1.498387 
1 1 1  -26   29    8 o   5.8942   1.1850   41.161   13.955   41.987   25.261   40.799   16.742   5.8398   1.8930   5.9485   1.4258 -0.1086683 2.369908 
1 1 1  -26   29    9 o   3.6077   1.0561   6.8927   12.881 -10.5031   23.160   14.684   15.500   3.3032   1.5205   3.9122   1.4662 -0.6090322 2.112253 
1 1 1  -26   29   10 o   5.9355   1.3720   41.277   18.682   29.889   23.953   58.958   29.848   5.1022   1.8376   6.7687   2.0378 -1.666551 2.743982 
1 1 1  -26   29   11 o   5.2714   1.2485   33.126   14.814   35.095   17.210   27.495   29.103   5.4692   1.5191   5.0736   1.9817 0.3956885 2.496982 
1 1 1  -26   29   12 o   5.8182   1.2074   42.753   14.480   46.454   16.655   31.295   29.304   6.3876   1.3462   5.2488   2.0048 1.138783 2.414800 
1 1 1  -26   29   13 o   13.478   0.7951  194.988   18.776  194.565   21.902  196.162   36.470   13.687   0.8001   13.269   1.3742 0.4171324 1.590191 
1 1 1  -26   29   14 o   12.343   0.7733  148.295   17.273  129.658   20.028  202.387   34.122   11.110   0.9014   13.576   1.2567 -2.465897 1.546579 
1 1 1  -26   29   15 o   8.7155   1.0672   84.381   15.327   81.174   17.484   95.026   31.851   8.7313   1.0012   8.6997   1.8850 0.3156757E-01 2.134416 
1 1 1  -26   29   16 o   10.233   0.8485  102.383   15.516   88.479   17.831  145.734   31.485   9.1142   0.9782   11.352   1.3868 -2.237650 1.697089 
1 1 1  -26   29   17 o   9.4209   0.6925   95.380   12.905   99.083   17.279   90.711   19.405   9.6803   0.8925   9.1615   1.0591 0.5188541 1.384975 
1 1 1  -26   29   18 o   6.7148   1.1535   58.240   14.509   62.070   16.824   47.127   28.656   7.5329   1.1167   5.8967   2.0187 1.636182 2.307037 
1 1 1  -26   29   19 o   3.2590   1.0479  -3.5533   12.273  -6.0678   13.880   5.4584   26.276   2.6000   1.1895   3.9179   1.7256 -1.317957 2.095858 
1 1 1  -26   29   20 o   4.6617   1.2102   23.652   13.460   19.822   15.713   34.207   26.086   4.1754   1.4900   5.1480   1.9074 -0.9726024 2.420411 
1 1 1  -26   29   21 o   8.2972   1.0432   81.303   14.833   79.876   17.338   85.196   28.643   8.5595   1.0128   8.0349   1.8241 0.5245762 2.086439 
1 1 1  -26   29   22 o   4.6872   1.2000   19.264   13.416   8.6645   15.527   50.479   26.647   3.4088   1.4063   5.9655   1.9448 -2.556645 2.400025 
1 1 1  -26   30    1 o   5.2893   1.1254   32.356   14.396   12.142   20.654   51.456   20.076   3.9943   1.6318   6.5844   1.5502 -2.590142 2.250782 
1 1 1  -26   30    2 o   2.7490   0.9090 -19.8823   12.732 -35.6733   17.025   0.1554   19.178   2.1420   1.0610   3.3561   1.4763 -1.214185 1.818010 
1 1 1  -26   30    3 o   3.1602   1.0037  -3.9235   13.203  -2.3401   19.136  -5.3621   18.240   3.2543   1.4507   3.0662   1.3874 0.1880183 2.007341 
1 1 1  -26   30    4 o   3.8010   1.1270   1.2530   14.620   23.965   24.267 -11.6857   18.316   4.7470   1.8217   2.8549   1.3274 1.892047 2.253991 
1 1 1  -26   30    5 o   5.7499   1.2510   35.877   15.674   60.889   26.773   22.835   19.333   6.9423   1.8813   4.5575   1.6495 2.384779 2.502079 
1 1 1  -26   30    6 o   4.9869   1.2290   26.484   14.231   39.095   25.421   20.729   17.174   5.6098   1.9015   4.3641   1.5577 1.245697 2.458024 
1 1 1  -26   30    7 o   8.4345   0.9787   77.382   15.007   89.441   27.075   72.034   18.030   8.6880   1.6177   8.1810   1.1019 0.5069876 1.957376 
1 1 1  -26   30    8 o   4.8075   1.0647   28.101   13.439  -1.6865   24.155   41.456   16.174   3.6274   1.6225   5.9875   1.3791 -2.360078 2.129425 
1 1 1  -26   30    9 o   4.2634   1.1824   12.987   17.145   31.862   21.292 -21.8230   28.915   5.1476   1.7402   3.3793   1.6012 1.768265 2.364794 
1 1 1  -26   30   10 o   3.9593   1.1817   8.9214   13.973   6.7166   15.989   16.049   28.749   3.4188   1.4201   4.4999   1.8893 -1.081139 2.363492 
1 1 1  -26   30   11 o   2.9334   0.9534  -9.3054   13.106   2.2022   15.115 -44.1637   26.307   3.1093   1.3396   2.7575   1.3570 0.3517964 1.906819 
1 1 1  -26   30   12 o   3.3299   1.0714  -6.9275   12.807 -11.9083   14.507   10.663   27.263   2.4622   1.1566   4.1976   1.8037 -1.735451 2.142715 
1 1 1  -26   30   13 f   4.6132   1.2299   18.713   13.646   12.056   15.624   40.117   28.017   3.6830   1.4481   5.5433   1.9884 -1.860302 2.459781 
1 1 1  -26   30   14 o   5.8421   1.2729   41.859   15.300   38.344   18.153   50.479   28.428   5.5920   1.5627   6.0922   2.0099 -0.5002761 2.545892 
1 1 1  -26   30   15 o   9.0883   1.0903  103.969   16.773  112.625   20.024   83.608   30.710   10.243   0.9775   7.9339   1.9493 2.308723 2.180673 
1 1 1  -26   30   16 o   5.3915   0.9964   33.807   11.861   54.601   17.445   15.932   16.174   6.8526   1.3208   3.9303   1.4922 2.922280 1.992792 
1 1 1  -26   30   17 o   8.6983   0.7582   83.031   13.085   95.424   18.700   71.143   18.316   9.3876   0.9960   8.0089   1.1434 1.378637 1.516405 
1 1 1  -26   30   18 o   5.5307   0.9047   34.194   11.478   9.6796   15.497   63.978   17.082   3.4769   1.4162   7.5844   1.1261 -4.107543 1.809357 
1 1 1  -26   30   19 o   3.8616   1.0090   15.625   10.531   9.5373   14.482   22.458   15.343   3.4005   1.3748   4.3227   1.4772 -0.9222031 2.017955 
1 1 1  -26   31    1 o   7.7240   1.0222   72.188   15.016   55.250   22.597   85.582   20.095   6.6222   1.6981   8.8257   1.1384 -2.203474 2.044377 
1 1 1  -26   31    2 o   3.1145   0.9764  -1.5358   12.117  -6.4137   16.425   4.2886   17.948   2.8312   1.2948   3.3977   1.4618 -0.5664074 1.952810 
1 1 1  -26   31    3 o   5.8799   1.2300   45.197   15.609   37.000   26.001   49.816   19.518   5.3590   1.9162   6.4009   1.5427 -1.041958 2.460047 
1 1 1  -26   31    4 o   4.0762   1.1146   13.114   15.021 -14.9084   24.566   29.848   18.984   3.2089   1.5067   4.9434   1.6430 -1.734508 2.229223 
1 1 1  -26   31    5 o   5.1997   1.2053   34.255   14.305   27.963   25.878   37.023   17.166   4.8763   1.8786   5.5230   1.5105 -0.6466184 2.410593 
1 1 1  -26   31    6 o   7.9035   1.0341   68.133   14.690   87.764   27.681   60.436   17.332   8.4076   1.7045   7.3994   1.1712 1.008222 2.068101 
1 1 1  -26   31    7 o   6.5156   1.1504   47.320   13.903   69.111   26.102   38.688   16.428   7.3476   1.7922   5.6837   1.4427 1.663826 2.300732 
1 1 1  -26   31    8 o   4.9058   1.3187   28.959   18.187   34.770   23.297   19.890   29.102   5.2329   1.8187   4.5787   1.9100 0.6542149 2.637404 
1 1 1  -26   31    9 o   3.4781   1.0928   2.1997   13.497   2.6513   15.530   0.8055   27.287   3.1392   1.3552   3.8171   1.7147 -0.6778734 2.185600 
1 1 1  -26   31   10 o   6.0547   1.2006   50.562   15.448   57.561   18.077   31.606   29.749   7.0361   1.3334   5.0734   1.9971 1.962742 2.401281 
1 1 1  -26   31   11 o   10.396   1.0099  127.695   18.006  130.514   21.390  120.837   33.357   11.016   0.9709   9.7768   1.7711 1.239256 2.019763 
1 1 1  -26   31   12 o   12.690   0.8710  186.085   19.463  193.855   23.141  167.297   35.983   13.521   0.8557   11.858   1.5172 1.662975 1.741910 
1 1 1  -26   31   13 o   9.6020   1.0229  108.393   16.995  107.703   20.130  110.105   31.715   9.9505   1.0115   9.2535   1.7783 0.6970453 2.045834 
1 1 1  -26   31   14 o   12.495   0.8862  186.431   19.066  199.105   22.625  155.382   35.413   13.701   0.8257   11.290   1.5684 2.411045 1.772496 
1 1 1  -26   31   15 o   3.7187   0.9991   11.694   11.400  -2.8970   16.601   24.714   15.682   2.9404   1.3277   4.4970   1.4932 -1.556526 1.998101 
1 1 1  -26   32    1 o   5.8877   1.1172   43.793   13.680   55.086   19.871   33.620   18.860   6.6590   1.5249   5.1165   1.6333 1.542458 2.234487 
1 1 1  -26   32    2 o   6.5361   1.0286   56.015   14.147   26.743   21.323   79.032   18.908   4.6479   1.7241   8.4243   1.1222 -3.776354 2.057128 
1 1 1  -26   32    3 o   4.0842   1.1924   15.182   14.801   18.237   27.147   13.890   17.656   4.3511   1.8318   3.8174   1.5269 0.5336580 2.384769 
1 1 1  -26   32    4 o   12.948   0.8068  184.733   19.158  193.330   34.834  181.006   22.938   12.889   1.3514   13.008   0.8817 -0.1193180 1.613563 
1 1 1  -26   32    5 o   9.9954   0.9239  115.065   16.480  114.387   30.664  115.340   19.543   9.6580   1.5875   10.333   0.9457 -0.6747446 1.847833 
1 1 1  -26   32    6 o   4.7023   1.1804   19.164   13.609   51.222   25.548   6.4645   16.080   6.0744   1.8961   3.3302   1.4064 2.744189 2.360739 
1 1 1  -26   32    7 o   4.5597   1.2792   21.226   19.075   40.234   25.812  -1.6435   28.313   5.4004   1.9115   3.7189   1.7005 1.681424 2.558454 
1 1 1  -26   32    8 o   7.3577   1.3427   74.163   19.608   73.667   25.001   74.957   31.606   7.5581   1.6956   7.1572   2.0824 0.4009452 2.685462 
1 1 1  -26   32    9 o   3.7168   1.1324   7.8464   13.470   5.6731   15.530   14.446   27.064   3.2473   1.3773   4.1863   1.7979 -0.9389966 2.264853 
1 1 1  -26   32   10 o   15.045   0.7928  257.287   21.209  265.003   25.245  238.777   39.101   15.822   0.7978   14.268   1.3703 1.553946 1.585584 
1 1 1  -25    0    1 o   19.551   0.7618  388.601   29.455  365.931   42.795  409.009   40.604   18.989   1.1362   20.114   1.0153 -0.000000 0.000000 
1 1 1  -25    0    2 o   6.8984   1.4639   59.041   17.619   66.034   25.909   53.026   24.030   7.3844   2.0288   6.4125   2.1108 -0.000000 0.000000 
1 1 1  -25    0    3 o   55.119   1.0248  3065.39  112.775  3040.63  160.765  3089.37  158.240   54.893   1.4667   55.344   1.4318 -0.000000 0.000000 
1 1 1  -25    0    4 o   13.918   0.8219  199.176   22.394  191.315   32.912  205.953   30.558   13.636   1.2298   14.200   1.0907 -0.000000 0.000000 
1 1 1  -25    0    5 o   5.0198   1.3382   32.837   15.401   56.791   22.341   11.145   21.260   6.8501   1.8857   3.1896   1.8991 -0.000000 0.000000 
1 1 1  -25    0    6 o   10.377   0.9380  113.691   18.498  109.175   26.910  117.737   25.469   10.140   1.4036   10.613   1.2447 -0.000000 0.000000 
1 1 1  -25    0    7 o   15.996   0.7653  261.859   24.042  244.850   35.444  276.353   32.719   15.486   1.1593   16.507   0.9995 -0.000000 0.000000 
1 1 1  -25    0    8 o   15.717   0.7605  254.046   23.354  218.230   33.731  287.026   32.367   14.601   1.1725   16.833   0.9688 -0.000000 0.000000 
1 1 1  -25    0    9 o   34.212   0.7961  1184.03   54.093  1110.44   78.638  1250.12   74.525   33.181   1.1884   35.243   1.0595 -0.000000 0.000000 
1 1 1  -25    0   10 o   18.064   0.7497  331.442   26.591  326.860   40.436  334.934   35.298   17.934   1.1379   18.194   0.9764 -0.000000 0.000000 
1 1 1  -25    0   11 o   18.433   0.7376  342.472   26.797  358.227   40.786  330.505   35.546   18.795   1.0935   18.070   0.9904 -0.000000 0.000000 
1 1 1  -25    0   12 o   2.1765   1.0563 -10.9290   13.058 -10.9639   24.343 -10.9149   15.472   2.4930   1.6820   1.8601   1.2781 -0.000000 0.000000 
1 1 1  -25    0   13 o   14.168   0.8179  211.392   21.907  180.354   34.370  232.629   28.431   13.194   1.3337   15.142   0.9473 -0.000000 0.000000 
1 1 1  -25    0   14 o   46.943   0.9028  2219.34   84.577  2272.15  121.893  2170.30  117.452   47.480   1.2858   46.406   1.2676 -0.000000 0.000000 
1 1 1  -25    0   15 o   9.6349   0.9353   95.582   16.067  135.599   25.087   67.752   20.921   11.458   1.1192   7.8115   1.4987 -0.000000 0.000000 
1 1 1  -25    0   16 o   16.438   0.6999  274.780   22.681  268.409   33.732  280.036   30.641   16.248   1.0481   16.629   0.9279 -0.000000 0.000000 
1 1 1  -25    0   17 o   32.587   0.7393  1067.36   48.008  1141.12   69.820  1001.22   66.117   33.656   1.0395   31.517   1.0516 -0.000000 0.000000 
1 1 1  -25    0   18 o   20.732   0.6769  434.993   27.802  424.410   41.017  443.987   37.814   20.486   1.0067   20.978   0.9051 -0.000000 0.000000 
1 1 1  -25    0   19 o   28.618   0.7086  824.631   40.351  832.662   59.200  817.662   55.146   28.742   1.0329   28.494   0.9702 -0.000000 0.000000 
1 1 1  -25    0   20 o   36.436   0.7701  1336.18   55.964  1378.00   81.097  1298.16   77.327   36.979   1.0987   35.894   1.0794 -0.000000 0.000000 
1 1 1  -25    0   21 o   28.684   0.7064  831.534   40.289  802.645   58.695  857.272   55.402   28.199   1.0440   29.169   0.9520 -0.000000 0.000000 
1 1 1  -25    0   22 o   14.597   0.6890  215.790   19.827  228.723   29.706  205.398   26.627   14.987   1.0013   14.206   0.9468 -0.000000 0.000000 
1 1 1  -25    0   23 f   3.1627   1.2207   9.8429   12.032   24.964   18.409  -1.4356   15.899   4.0868   1.9572   2.2386   1.4595 -0.000000 0.000000 
1 1 1  -25    0   24 o   4.3033   1.2118   26.309   12.679   6.6307   19.413   40.946   16.743   2.8465   1.7523   5.7601   1.6743 -0.000000 0.000000 
1 1 1  -25    0   25 f   1.9505   0.9440 -13.9872   11.752  -1.0472   17.136 -25.4786   16.148   2.3432   1.5231   1.5578   1.1156 -0.000000 0.000000 
1 1 1  -25    0   26 o   10.922   0.7650  123.897   16.228  118.799   23.764  128.351   22.214   10.682   1.1456   11.162   1.0143 -0.000000 0.000000 
1 1 1  -25    0   27 o   2.5823   1.1011   1.4973   11.941 -16.2998   18.028   15.408   15.938   1.9046   1.3256   3.2599   1.7586 -0.000000 0.000000 
1 1 1  -25    0   28 o   26.403   0.9425  703.583   49.626   0.0000   0.0000  703.583   49.626   26.403   0.9425   26.403   0.9425 -0.000000 0.000000 
1 1 1  -25    0   29 o   14.334   0.9391  209.286   26.658   0.0000   0.0000  209.286   26.658   14.334   0.9391   14.334   0.9391 -0.000000 0.000000 
1 1 1  -25    0   30 o   5.4757   1.9577   40.262   19.578   0.0000   0.0000   40.262   19.578   5.4757   1.9577   5.4757   1.9577 -0.000000 0.000000 
1 1 1  -25    0   31 o   17.296   0.9348  303.729   32.119   0.0000   0.0000  303.729   32.119   17.296   0.9348   17.296   0.9348 -0.000000 0.000000 
1 1 1  -25    0   32 o   14.770   0.9475  222.371   27.723   0.0000   0.0000  222.371   27.723   14.770   0.9475   14.770   0.9475 -0.000000 0.000000 
1 1 1  -25    0   33 f   6.9537   1.7514   57.608   21.066   57.608   21.066   0.0000   0.0000   6.9537   1.7514   6.9537   1.7514 -0.000000 0.000000 
1 1 1  -25    0   34 o   24.815   0.9817  624.332   48.547  624.332   48.547   0.0000   0.0000   24.815   0.9817   24.815   0.9817 -0.000000 0.000000 
1 1 1  -25    0   35 o   9.9740   1.2314  105.516   23.559  105.516   23.559   0.0000   0.0000   9.9740   1.2314   9.9740   1.2314 -0.000000 0.000000 
1 1 1  -25    0   36 o   5.2770   1.9922   38.838   19.697   38.838   19.697   0.0000   0.0000   5.2770   1.9922   5.2770   1.9922 -0.000000 0.000000 
1 1 1  -25    0   37 o   4.3057   1.4256   28.399   13.731   27.557   19.064   29.307   19.792   4.2376   1.9960   4.3739   2.0361 -0.000000 0.000000 
1 1 1  -25    0   38 o   5.9162   1.3482   46.056   14.425   36.320   19.840   56.973   21.009   4.9965   2.0268   6.8359   1.7783 -0.000000 0.000000 
1 1 1  -25    0   39 f   5.6969   1.3088   45.835   14.504   59.503   19.360   28.349   21.898   7.1646   1.5391   4.2291   2.1172 -0.000000 0.000000 
1 1 1  -25    0   40 o   17.949   0.6865  331.249   24.439  348.257   34.346  313.807   34.781   18.436   0.9370   17.462   1.0035 -0.000000 0.000000 
1 1 1  -25    0   41 f   4.1840   1.3811   27.622   13.007   29.596   17.000   24.836   20.199   4.4405   1.8860   3.9275   2.0182 -0.000000 0.000000 
1 1 1  -25    0   42 o   7.0470   1.2065   61.952   14.883   36.825   20.104   92.421   22.137   4.9155   2.0476   9.1786   1.2765 -0.000000 0.000000 
1 1 1  -25    0   43 o   8.2848   1.1018   79.714   15.486   55.042   21.027  108.960   22.893   6.5249   1.8594   10.045   1.1826 -0.000000 0.000000 
1 1 1  -25    0   44 o   3.3567   1.2841   17.950   12.747   24.475   17.095   9.7786   19.132   3.8597   1.8810   2.8537   1.7486 -0.000000 0.000000 
1 1 1  -25    0   45 o   7.5267   1.1211   67.517   14.802   61.795   19.929   74.555   22.105   7.1280   1.6017   7.9254   1.5692 -0.000000 0.000000 
1 1 1  -25    0   46 o   2.8698   1.2784   9.1679   15.182   7.1865   25.138   10.306   19.049   2.9126   1.8751   2.8271   1.7382 -0.000000 0.000000 
1 1 1  -25    1    1 o   27.269   0.5328  746.436   29.054  760.878   41.131  732.053   41.047   27.533   0.7469   27.005   0.7600 0.5283222 1.065592 
1 1 1  -25    1    2 o   13.609   0.5796  186.220   15.754  197.110   22.235  175.244   22.323   14.011   0.7935   13.207   0.8451 0.8036184 1.159266 
1 1 1  -25    1    3 o   24.001   0.5237  578.305   25.126  554.998   35.497  601.708   35.570   23.515   0.7548   24.488   0.7263 -0.9728947 1.047463 
1 1 1  -25    1    4 o   17.370   0.5253  302.576   18.231  321.829   26.147  284.359   25.434   17.909   0.7300   16.832   0.7555 1.076857 1.050587 
1 1 1  -25    1    5 o   31.684   0.5438  1007.71   34.460  1012.34   48.842  1003.11   48.627   31.756   0.7690   31.611   0.7691 0.1451321 1.087644 
1 1 1  -25    1    6 o   14.749   0.5468  218.377   16.128  216.408   22.750  220.365   22.868   14.682   0.7748   14.816   0.7717 -0.1338482 1.093540 
1 1 1  -25    1    7 o   18.734   0.5147  352.398   19.261  331.574   27.166  373.445   27.312   18.176   0.7473   19.293   0.7078 -1.117151 1.029323 
1 1 1  -25    1    8 o   5.3249   0.9976   30.086   10.868   24.743   16.276   34.385   14.599   4.9303   1.5092   5.7195   1.3051 -0.7892447 1.995228 
1 1 1  -25    1    9 o   29.581   0.5297  878.328   31.337  877.424   44.150  879.246   44.485   29.566   0.7466   29.596   0.7515 -0.2995110E-01 1.059377 
1 1 1  -25    1   10 o   19.759   0.5093  391.763   20.126  398.118   28.556  385.492   28.370   19.918   0.7168   19.599   0.7238 0.3190517 1.018656 
1 1 1  -25    1   11 o   27.386   0.5163  752.658   28.274  741.164   39.942  764.203   40.030   27.176   0.7349   27.596   0.7253 -0.4204044 1.032524 
1 1 1  -25    1   12 o   39.233   0.5798  1546.03   45.495  1547.99   64.353  1544.06   64.327   39.258   0.8196   39.208   0.8203 0.4990005E-01 1.159623 
1 1 1  -25    1   13 o   19.915   0.5007  397.932   19.941  399.691   28.165  396.163   28.237   19.959   0.7056   19.870   0.7105 0.8874321E-01 1.001350 
1 1 1  -25    1   14 o   20.042   0.4962  403.082   19.873  423.230   28.250  383.342   27.962   20.539   0.6877   19.544   0.7154 0.9944401 0.9923270 
1 1 1  -25    1   15 o   26.728   0.4975  717.089   26.583  693.730   37.484  740.726   37.707   26.289   0.7129   27.167   0.6940 -0.8785648 0.9949204 
1 1 1  -25    1   16 o   9.8795   0.5741   98.634   11.264  111.522   15.877   85.572   15.983   10.536   0.7534   9.2227   0.8665 1.313672 1.148242 
1 1 1  -25    1   17 o   8.8876   0.6212   80.174   10.889   64.734   15.361   95.766   15.437   8.0148   0.9583   9.7604   0.7908 -1.745535 1.242448 
1 1 1  -25    1   18 o   19.232   0.4692  371.203   18.047  370.062   25.505  372.347   25.540   19.202   0.6641   19.262   0.6630 -0.5930901E-01 0.9383985 
1 1 1  -25    1   19 o   24.320   0.4761  593.561   23.158  600.715   32.728  586.387   32.772   24.467   0.6688   24.172   0.6779 0.2947006 0.9522734 
1 1 1  -25    1   20 o   26.569   0.4854  709.648   25.728  649.858   36.277  770.147   36.492   25.437   0.7131   27.700   0.6587 -2.263096 0.9707518 
1 1 1  -25    1   21 o   14.770   0.4800  219.215   14.176  225.324   20.017  213.068   20.078   14.978   0.6682   14.563   0.6894 0.4150810 0.9600756 
1 1 1  -25    1   22 o   9.2235   0.5684   85.711   10.474   83.134   15.001   88.163   14.631   9.0865   0.8255   9.3606   0.7815 -0.2741365 1.136744 
1 1 1  -25    1   23 o   9.2435   0.5757   86.061   10.635   81.796   14.992   90.381   15.089   9.0115   0.8318   9.4755   0.7962 -0.4639578 1.151453 
1 1 1  -25    1   24 o   6.8570   0.7511   49.612   9.6310   33.162   13.579   66.263   13.662   5.6050   1.2438   8.1090   0.8424 -2.503991 1.502234 
1 1 1  -25    1   25 o   13.018   0.4972  170.318   12.940  163.155   18.099  177.809   18.508   12.738   0.7104   13.299   0.6959 -0.5612087 0.9944554 
1 1 1  -25    1   26 o   32.680   0.5138  1074.41   33.583  1064.74   47.390  1084.16   47.598   32.532   0.7284   32.829   0.7250 -0.2962036 1.027642 
1 1 1  -25    1   27 o   10.652   0.5520  114.610   11.714  125.546   16.510  103.526   16.622   11.169   0.7391   10.135   0.8200 1.034075 1.103949 
1 1 1  -25    1   28 o   9.2080   0.6872   80.982   12.201  104.570   20.946   68.869   15.010   10.159   1.0309   8.2566   0.9090 1.902783 1.374367 
1 1 1  -25    1   29 o   16.299   0.6549  269.035   21.180  227.275   29.500  313.467   30.429   14.980   0.9847   17.618   0.8636 -2.638457 1.309700 
1 1 1  -25    1   30 o   32.532   0.7188  1073.44   46.766  1084.11   66.043  1062.71   66.233   32.697   1.0099   32.367   1.0232 0.3303452 1.437626 
1 1 1  -25    1   31 o   23.744   0.6578  571.377   31.219  545.051   43.992  598.083   44.309   23.187   0.9487   24.301   0.9117 -1.114496 1.315697 
1 1 1  -25    1   32 f   22.156   0.6641  494.360   29.428  494.360   29.428   0.0000   0.0000   22.156   0.6641  ?   ?       ?      ? 
1 1 1  -25    1   33 o   10.652   0.8140  116.568   17.188  135.186   24.461   98.410   24.156   11.514   1.0622   9.7906   1.2336 1.723170 1.627956 
1 1 1  -25    1   34 o   14.871   0.6975  225.075   20.728  238.674   29.786  212.304   28.864   15.310   0.9728   14.432   1.0000 0.8778563 1.395071 
1 1 1  -25    1   35 o   7.1064   1.0561   54.621   14.849   70.164   21.086   39.328   20.916   8.2241   1.2819   5.9887   1.6787 2.235457 2.112206 
1 1 1  -25    1   36 o   4.7372   0.9988   20.700   10.550   37.773   17.144   10.292   13.385   5.8789   1.4637   3.5956   1.3593 2.283288 1.997564 
1 1 1  -25    1   37 o   13.159   0.5182  176.251   13.570  197.088   19.239  155.622   19.143   13.947   0.6898   12.372   0.7736 1.574550 1.036475 
1 1 1  -25    1   38 o   17.278   0.4777  302.826   16.486  282.303   23.111  324.090   23.524   16.676   0.6930   17.880   0.6578 -1.204821 0.9554698 
1 1 1  -25    1   39 f   6.2847   0.8116   42.875   9.7374   59.787   13.964   26.866   13.586   7.6227   0.9159   4.9467   1.3400 2.675983 1.623135 
1 1 1  -25    1   40 o   12.041   0.5357  148.203   12.899  149.394   18.419  147.057   18.071   12.087   0.7620   11.995   0.7533 0.9193134E-01 1.071466 
1 1 1  -25    1   41 o   15.558   0.4918  247.493   15.290  259.542   21.632  235.463   21.615   15.945   0.6783   15.172   0.7124 0.7735586 0.9836520 
1 1 1  -25    1   42 o   11.799   0.5368  143.694   12.666  141.585   17.879  145.819   17.947   11.710   0.7634   11.888   0.7549 -0.1779575 1.073602 
1 1 1  -25    1   43 o   3.8040   0.9493   14.914   9.0095   16.637   12.942   13.294   12.550   3.9470   1.3565   3.6609   1.3284 0.2860858 1.898573 
1 1 1  -25    1   44 o   10.486   0.5676  115.215   11.860  125.346   16.717  104.946   16.829   10.973   0.7617   9.9976   0.8417 0.9759312 1.135146 
1 1 1  -25    1   45 o   2.6806   0.8176  -1.8612   8.5060 -11.2928   11.964   7.7795   12.096   2.1910   1.0357   3.1702   1.2653 -0.9792078 1.635119 
1 1 1  -25    1   46 o   3.8029   0.9695   15.942   9.9323   6.8455   15.932   21.725   12.703   3.3349   1.4036   4.2709   1.3376 -0.9360909 1.938935 
1 1 1  -25    2    1 o   31.616   0.5530  1003.65   34.965  999.302   49.309  1008.05   49.589   31.548   0.7815   31.685   0.7825 -0.1376572 1.105929 
1 1 1  -25    2    2 o   25.347   0.5237  644.820   26.543  629.498   37.482  660.233   37.593   25.044   0.7483   25.650   0.7328 -0.6060181 1.047393 
1 1 1  -25    2    3 o   8.2292   0.7563   69.017   12.278   80.433   17.149   57.012   17.585   8.9415   0.9590   7.5169   1.1697 1.424588 1.512567 
1 1 1  -25    2    4 o   3.3839   0.9791   4.0260   10.560   5.9524   14.942   2.1035   14.927   3.4971   1.4026   3.2708   1.3665 0.2262650 1.958218 
1 1 1  -25    2    5 o   11.859   0.6001  141.338   14.228  145.184   20.113  137.485   20.131   12.022   0.8365   11.697   0.8605 0.3246374 1.200128 
1 1 1  -25    2    6 o   31.491   0.5426  995.537   34.176  987.432   48.273  1003.68   48.392   31.362   0.7696   31.620   0.7652 -0.2577076 1.085289 
1 1 1  -25    2    7 o   5.8886   0.9529   36.572   11.008   31.723   15.640   41.333   15.497   5.4930   1.4150   6.2842   1.2766 -0.7911673 1.905711 
1 1 1  -25    2    8 o   39.208   0.5876  1544.39   46.073  1532.38   65.144  1556.41   65.171   39.054   0.8340   39.361   0.8279 -0.3063202 1.175130 
1 1 1  -25    2    9 o   34.854   0.5573  1219.86   38.845  1223.37   54.996  1216.37   54.874   34.904   0.7878   34.804   0.7883 0.1000252 1.114512 
1 1 1  -25    2   10 o   3.1656   0.9488   0.3357   10.461   3.0451   14.731  -2.4206   14.858   3.3039   1.3670   3.0273   1.3162 0.2766104 1.897584 
1 1 1  -25    2   11 o   15.805   0.5290  250.773   16.715  241.663   23.613  259.923   23.663   15.516   0.7609   16.093   0.7352 -0.5775461 1.058062 
1 1 1  -25    2   12 o   16.531   0.5175  274.352   17.094  288.084   24.218  260.718   24.131   16.945   0.7146   16.117   0.7486 0.8275070 1.034950 
1 1 1  -25    2   13 o   16.346   0.5169  268.163   16.899  265.057   23.886  271.276   23.912   16.251   0.7349   16.441   0.7272 -0.1901875 1.033867 
1 1 1  -25    2   14 o   20.390   0.4898  417.016   19.966  411.494   27.796  422.901   28.698   20.251   0.6863   20.529   0.6990 -0.2774906 0.9795561 
1 1 1  -25    2   15 o   18.818   0.4890  355.132   18.396  344.509   25.600  366.474   26.454   18.527   0.6909   19.109   0.6922 -0.5813656 0.9779798 
1 1 1  -25    2   16 o   16.387   0.4826  269.628   15.810  262.470   22.415  276.715   22.304   16.169   0.6931   16.604   0.6716 -0.4349518 0.9651465 
1 1 1  -25    2   17 o   22.933   0.4784  527.957   21.941  518.025   30.939  538.004   31.120   22.716   0.6810   23.151   0.6721 -0.4350643 0.9568143 
1 1 1  -25    2   18 o   15.029   0.4785  226.874   14.367  238.904   20.304  214.812   20.331   15.430   0.6579   14.628   0.6949 0.8015976 0.9569882 
1 1 1  -25    2   19 o   20.443   0.4695  419.302   19.177  394.554   26.902  444.873   27.345   19.828   0.6784   21.058   0.6493 -1.229601 0.9390363 
1 1 1  -25    2   20 f   10.610   0.5394  113.163   11.444  113.728   16.098  112.586   16.273   10.638   0.7567   10.583   0.7688 0.5442142E-01 1.078704 
1 1 1  -25    2   21 o   14.087   0.4874  199.929   13.673  221.296   19.348  178.611   19.326   14.845   0.6517   13.330   0.7249 1.514972 0.9747784 
1 1 1  -25    2   22 o   5.8718   0.8117   36.056   9.2793   25.783   13.024   46.650   13.225   4.9461   1.2996   6.7975   0.9728 -1.851339 1.623345 
1 1 1  -25    2   23 f   15.615   0.4715  244.992   14.722  246.580   20.696  243.365   20.946   15.667   0.6605   15.563   0.6729 0.1038113 0.9429181 
1 1 1  -25    2   24 o   9.7983   0.5717   96.685   11.203   96.013   15.754   97.373   15.933   9.7640   0.8068   9.8326   0.8102 -0.6861973E-01 1.143381 
1 1 1  -25    2   25 o   28.028   0.4865  789.686   27.270  780.167   38.474  799.297   38.659   27.858   0.6905   28.198   0.6855 -0.3405457 0.9730042 
1 1 1  -25    2   26 o   20.621   0.4635  427.310   19.113  425.878   26.839  428.784   27.226   20.587   0.6518   20.656   0.6590 -0.6903076E-01 0.9269347 
1 1 1  -25    2   27 o   9.9809   0.6493   98.280   12.668  111.362   20.663   90.402   16.035   10.493   0.9846   9.4684   0.8468 1.025091 1.298615 
1 1 1  -25    2   28 o   4.8248   1.0305   22.596   10.373   30.230   17.850   18.704   12.747   5.3612   1.5664   4.2884   1.3394 1.072710 2.061012 
1 1 1  -25    2   29 o   23.081   0.6418  538.502   29.621  526.565   41.690  550.673   42.095   22.821   0.9134   23.341   0.9017 -0.5198097 1.283524 
1 1 1  -25    2   30 o   8.1157   0.8833   67.222   14.318   72.184   20.577   62.564   19.937   8.4093   1.2235   7.8221   1.2744 0.5871282 1.766613 
1 1 1  -25    2   31 o   4.0506   1.0906   10.950   12.784   20.001   17.652   0.9683   18.538   4.5778   1.5836   3.5234   1.4999 1.054463 2.181152 
1 1 1  -25    2   32 o   4.5172   1.3262   21.383   12.767   21.383   12.767   0.0000   0.0000   4.5172   1.3262  ?   ?       ?      ? 
1 1 1  -25    2   33 o   14.845   0.6903  222.227   20.494  222.227   20.494   0.0000   0.0000   14.845   0.6903  ?   ?       ?      ? 
1 1 1  -25    2   34 o   7.7798   0.9992   64.073   15.144   56.034   21.390   72.152   21.445   7.1983   1.5328   8.3612   1.2824 -1.162919 1.998466 
1 1 1  -25    2   35 o   10.530   0.8076  114.208   17.004  116.817   24.061  111.605   24.033   10.653   1.1293   10.406   1.1548 0.2471495 1.615167 
1 1 1  -25    2   36 o   21.667   0.5857  476.974   23.852  479.313   41.553  475.825   29.129   21.643   0.9600   21.690   0.6715 -0.4739952E-01 1.171498 
1 1 1  -25    2   37 o   10.423   0.6694  110.135   13.416  115.992   22.522  106.914   16.703   10.603   1.0621   10.244   0.8152 0.3582726 1.338895 
1 1 1  -25    2   38 o   8.5745   0.6373   75.433   10.915   70.468   15.330   80.537   15.543   8.2824   0.9254   8.8665   0.8765 -0.5841036 1.274655 
1 1 1  -25    2   39 o   15.990   0.4873  260.229   15.558  276.526   21.960  243.805   22.045   16.502   0.6654   15.478   0.7121 1.024160 0.9745973 
1 1 1  -25    2   40 o   9.6530   0.5934   95.766   11.454   93.476   16.168   98.073   16.228   9.5345   0.8479   9.7716   0.8304 -0.2371206 1.186746 
1 1 1  -25    2   41 o   4.8721   0.9207   26.489   9.6157   15.709   13.722   36.889   13.478   3.9519   1.3943   5.7923   1.2028 -1.840423 1.841413 
1 1 1  -25    2   42 f   6.4978   0.7812   45.712   9.8734   51.737   14.131   39.964   13.801   6.9949   1.0101   6.0006   1.1920 0.9942093 1.562406 
1 1 1  -25    2   43 o   7.5667   0.7081   60.598   10.511   76.770   15.379   46.420   14.400   8.5548   0.8989   6.5786   1.0944 1.976267 1.416237 
1 1 1  -25    2   44 o   5.5735   0.8756   35.472   9.4984   34.445   13.113   36.605   13.777   5.4938   1.2247   5.6531   1.2516 -0.1592832 1.751104 
1 1 1  -25    2   45 o   9.1909   0.9855  101.206   14.193   91.005   29.326  104.326   16.219   8.4291   1.7946   9.9527   0.8148 -1.523596 1.970920 
1 1 1  -25    2   46 o   3.9053   1.1110   14.074   11.252   16.711   25.908   13.461   12.492   4.2369   1.7870   3.5738   1.3208 0.6631365 2.222080 
1 1 1  -25    3    1 o   24.275   0.5275  591.418   25.606  586.223   35.981  596.749   36.448   24.167   0.7444   24.383   0.7474 -0.2156277 1.054901 
1 1 1  -25    3    2 o   9.2297   0.6967   86.350   12.760   75.455   18.294   96.671   17.806   8.6542   1.0570   9.8052   0.9080 -1.150953 1.393420 
1 1 1  -25    3    3 o   14.137   0.5589  200.837   15.789  206.369   22.098  195.069   22.566   14.337   0.7707   13.936   0.8096 0.4009018 1.117775 
1 1 1  -25    3    4 o   14.623   0.5505  215.264   16.046  233.932   22.603  196.295   22.784   15.267   0.7403   13.980   0.8149 1.287333 1.100919 
1 1 1  -25    3    5 o   10.804   0.6297  117.643   13.550  105.205   19.142  130.136   19.185   10.227   0.9358   11.381   0.8428 -1.153642 1.259426 
1 1 1  -25    3    6 o   27.528   0.5232  760.558   28.806  764.058   40.796  757.077   40.679   27.591   0.7393   27.465   0.7406 0.1265125 1.046418 
1 1 1  -25    3    7 o   32.753   0.5467  1077.07   35.811  1089.32   50.675  1064.86   50.614   32.939   0.7692   32.566   0.7771 0.3732376 1.093421 
1 1 1  -25    3    8 o   11.138   0.6041  124.833   13.431  121.314   19.441  128.046   18.578   10.985   0.8849   11.290   0.8228 -0.3047075 1.208270 
1 1 1  -25    3    9 f   21.335   0.5060  456.599   21.584  463.165   30.938  450.373   30.127   21.484   0.7200   21.186   0.7110 0.2978344 1.011928 
1 1 1  -25    3   10 o   30.828   0.5338  954.048   32.901  921.314   46.374  987.224   46.686   30.294   0.7654   31.362   0.7443 -1.068192 1.067617 
1 1 1  -25    3   11 o   7.4947   0.7907   56.709   11.834   59.963   16.659   53.394   16.813   7.7141   1.0798   7.2753   1.1555 0.4388218 1.581467 
1 1 1  -25    3   12 o   24.365   0.5026  595.724   24.476  569.081   34.470  622.821   34.762   23.814   0.7237   24.916   0.6976 -1.102112 1.005176 
1 1 1  -25    3   13 f   28.604   0.5148  821.206   29.450  814.494   41.695  827.889   41.602   28.487   0.7318   28.722   0.7242 -0.2343750 1.029597 
1 1 1  -25    3   14 o   14.137   0.5232  201.341   14.738  211.781   20.351  189.827   21.373   14.527   0.7005   13.747   0.7773 0.7791939 1.046381 
1 1 1  -25    3   15 o   20.407   0.4843  417.810   19.757  401.697   27.658  434.602   28.234   20.005   0.6913   20.810   0.6784 -0.8046684 0.9685266 
1 1 1  -25    3   16 o   18.122   0.4762  329.641   17.261  329.768   24.453  329.514   24.369   18.125   0.6745   18.119   0.6725 0.6790161E-02 0.9524890 
1 1 1  -25    3   17 o   35.572   0.5411  1271.60   38.494  1253.43   54.359  1289.87   54.518   35.316   0.7696   35.828   0.7608 -0.5117912 1.082205 
1 1 1  -25    3   18 o   15.686   0.4812  246.910   15.096  242.514   21.235  251.402   21.464   15.544   0.6831   15.827   0.6781 -0.2827053 0.9624668 
1 1 1  -25    3   19 o   17.898   0.4693  321.533   16.778  300.307   23.571  343.331   23.887   17.298   0.6813   18.499   0.6456 -1.201075 0.9386502 
1 1 1  -25    3   20 o   18.597   0.4642  347.048   17.254  331.171   24.158  363.582   24.653   18.162   0.6651   19.032   0.6477 -0.8699551 0.9283431 
1 1 1  -25    3   21 o   9.4256   0.5656   89.321   10.627   79.845   14.761   99.520   15.314   8.9049   0.8288   9.9463   0.7698 -1.041478 1.131154 
1 1 1  -25    3   22 o   27.853   0.4881  779.687   27.178  747.772   38.318  811.994   38.554   27.277   0.7024   28.429   0.6781 -1.152052 0.9762947 
1 1 1  -25    3   23 o   31.689   0.5089  1009.73   32.240  975.708   45.384  1044.38   45.808   31.148   0.7285   32.230   0.7106 -1.081940 1.017704 
1 1 1  -25    3   24 o   3.2671   0.8449   4.2243   8.2636  -7.6180   11.316   17.754   12.096   2.3488   1.0744   4.1855   1.3044 -1.836661 1.689875 
1 1 1  -25    3   25 o   26.828   0.4802  723.613   25.739  684.008   36.228  763.984   36.576   26.083   0.6945   27.573   0.6633 -1.489223 0.9603062 
1 1 1  -25    3   26 o   11.428   0.5253  131.566   11.989  123.730   16.984  139.348   16.927   11.086   0.7660   11.770   0.7191 -0.6835718 1.050638 
1 1 1  -25    3   27 o   31.606   0.6095  1002.26   36.779  1025.92   62.387  989.653   45.533   31.850   0.9794   31.361   0.7259 0.4889107 1.219086 
1 1 1  -25    3   28 o   8.1565   0.7510   66.599   11.744   70.585   19.885   64.463   14.554   8.3262   1.1941   7.9868   0.9111 0.3393917 1.502028 
1 1 1  -25    3   29 o   11.735   0.6135  134.374   13.869  156.443   23.631  122.779   17.129   12.433   0.9503   11.037   0.7760 1.396873 1.226901 
1 1 1  -25    3   30 o   23.532   0.6499  560.492   30.574  565.602   42.718  555.125   43.779   23.646   0.9033   23.417   0.9348 0.2295055 1.299883 
1 1 1  -25    3   31 o   26.910   0.6824  729.377   36.729  729.377   36.729   0.0000   0.0000   26.910   0.6824  ?   ?       ?      ? 
1 1 1  -25    3   32 o   9.8849   0.8142   98.771   16.098   98.771   16.098   0.0000   0.0000   9.8849   0.8142  ?   ?       ?      ? 
1 1 1  -25    3   33 f   2.2809   1.0675 -11.7517   12.168 -11.7517   12.168   0.0000   0.0000   2.2809   1.0675  ?   ?       ?      ? 
1 1 1  -25    3   34 o   3.2966   1.0180  -4.0599   13.048   4.2383   17.820 -13.6509   19.158   3.6038   1.4982   2.9894   1.3786 0.6143224 2.035968 
1 1 1  -25    3   35 o   25.352   0.5878  641.235   28.218  690.001   49.219  617.359   34.439   25.998   0.9466   24.707   0.6970 1.290443 1.175500 
1 1 1  -25    3   36 o   12.111   0.6669  152.959   15.103  141.144   25.940  159.018   18.577   11.699   1.1087   12.523   0.7417 -0.8241386 1.333894 
1 1 1  -25    3   37 o   20.418   0.5858  428.614   22.541  414.384   38.651  435.948   27.748   20.090   0.9620   20.746   0.6688 -0.6560192 1.171588 
1 1 1  -25    3   38 o   11.337   0.5462  131.176   12.334  116.882   17.320  145.884   17.568   10.699   0.8094   11.975   0.7335 -1.275984 1.092304 
1 1 1  -25    3   39 o   7.7849   0.6552   62.559   10.172   67.601   14.349   57.467   14.421   8.1109   0.8846   7.4588   0.9667 0.6520677 1.310318 
1 1 1  -25    3   40 o   11.203   0.5718  129.678   12.715  116.221   18.418  141.934   17.576   10.622   0.8669   11.783   0.7458 -1.161107 1.143594 
1 1 1  -25    3   41 f   10.516   0.5725  114.173   12.019  108.424   17.184  119.678   16.816   10.245   0.8386   10.787   0.7794 -0.5420551 1.144919 
1 1 1  -25    3   42 o   4.0110   1.0211   14.170   10.273   25.196   17.340   8.2071   12.751   4.7150   1.5704   3.3070   1.3056 1.407995 2.042274 
1 1 1  -25    3   43 o   3.7849   0.9946   13.566   9.8991   16.798   15.598   11.387   12.809   4.0454   1.4790   3.5244   1.3304 0.5210655 1.989287 
1 1 1  -25    3   44 o   15.276   0.6010  244.308   17.487  249.672   29.675  241.454   21.643   15.288   0.9705   15.263   0.7090 0.2462864E-01 1.201920 
1 1 1  -25    3   45 o   5.2032   1.1332   34.302   12.050   28.067   26.581   35.915   13.520   4.8418   1.8932   5.5645   1.2458 -0.7227416 2.266308 
1 1 1  -25    4    1 o   21.071   0.5226  445.614   22.022  443.458   31.073  447.790   31.216   21.020   0.7391   21.122   0.7389 -0.1024513 1.045148 
1 1 1  -25    4    2 o   23.730   0.5238  565.151   24.858  552.326   34.994  578.213   35.317   23.458   0.7459   24.002   0.7357 -0.5446434 1.047671 
1 1 1  -25    4    3 f   8.7353   0.7225   76.959   12.593   82.925   17.807   70.988   17.813   9.0769   0.9809   8.3937   1.0611 0.6832504 1.444977 
1 1 1  -25    4    4 o   17.934   0.5221  322.482   18.717  311.781   25.984  334.022   26.983   17.625   0.7371   18.243   0.7396 -0.6176243 1.044176 
1 1 1  -25    4    5 o   24.904   0.5177  622.519   25.772  646.572   36.576  598.802   36.319   25.383   0.7205   24.425   0.7435 0.9584484 1.035302 
1 1 1  -25    4    6 o   31.575   0.5421  1001.05   34.210  952.556   48.160  1050.44   48.602   30.800   0.7818   32.349   0.7512 -1.548981 1.084232 
1 1 1  -25    4    7 o   47.685   0.6543  2287.30   62.377  2221.59   88.144  2353.21   88.285   46.995   0.9378   48.374   0.9125 -1.379658 1.308502 
1 1 1  -25    4    8 o   17.217   0.5250  298.019   18.047  280.961   25.727  314.542   25.322   16.729   0.7690   17.705   0.7151 -0.9762459 1.050074 
1 1 1  -25    4    9 o   31.836   0.5377  1017.43   34.234  1005.66   48.389  1029.22   48.439   31.651   0.7644   32.021   0.7564 -0.3699703 1.075380 
1 1 1  -25    4   10 o   7.4854   0.7895   57.578   11.397   47.156   15.991   68.335   16.246   6.7306   1.2334   8.2402   0.9858 -1.509621 1.578953 
1 1 1  -25    4   11 o   20.962   0.5064  441.095   21.219  455.717   29.911  426.279   30.108   21.313   0.7017   20.610   0.7304 0.7026520 1.012858 
1 1 1  -25    4   12 o   4.7154   0.9980   22.246   10.399   15.192   14.432   29.865   14.998   4.0982   1.4310   5.3326   1.3915 -1.234394 1.996061 
1 1 1  -25    4   13 o   9.4357   0.6513   89.558   12.288   86.489   17.269   92.705   17.488   9.2714   0.9313   9.6001   0.9108 -0.3286400 1.302660 
1 1 1  -25    4   14 o   21.767   0.4906  475.216   21.350  461.727   29.745  489.550   30.662   21.449   0.6934   22.086   0.6942 -0.6367035 0.9811583 
1 1 1  -25    4   15 o   24.413   0.4911  597.977   23.964  571.567   33.501  625.653   34.295   23.860   0.7020   24.966   0.6868 -1.105505 0.9821348 
1 1 1  -25    4   16 o   16.227   0.4909  264.297   15.881  237.004   22.130  293.270   22.802   15.361   0.7203   17.093   0.6670 -1.731742 0.9817031 
1 1 1  -25    4   17 o   4.5233   0.9079   20.882   8.9094   28.770   12.694   13.222   12.508   5.2280   1.2339   3.8185   1.3323 1.409503 1.815893 
1 1 1  -25    4   18 o   21.810   0.4720  477.293   20.590  471.413   28.997  483.272   29.242   21.675   0.6689   21.946   0.6662 -0.2712364 0.9440915 
1 1 1  -25    4   19 o   12.696   0.5044  162.044   12.794  168.346   17.943  155.525   18.248   12.949   0.6928   12.443   0.7333 0.5058117 1.008792 
1 1 1  -25    4   20 o   11.077   0.5359  123.916   11.818  134.083   16.459  113.095   16.981   11.551   0.7124   10.602   0.8008 0.9492865 1.071843 
1 1 1  -25    4   21 o   17.610   0.4694  311.805   16.510  292.828   23.354  330.765   23.344   17.072   0.6840   18.149   0.6431 -1.077143 0.9388442 
1 1 1  -25    4   22 o   26.599   0.4818  710.920   25.617  681.948   36.063  740.425   36.394   26.050   0.6922   27.148   0.6703 -1.098070 0.9635454 
1 1 1  -25    4   23 o   12.274   0.5039  151.535   12.364  154.594   17.334  148.368   17.641   12.401   0.6989   12.146   0.7262 0.2548256 1.007890 
1 1 1  -25    4   24 o   10.293   0.5416  107.271   11.079  117.218   15.375   96.526   15.979   10.797   0.7120   9.7889   0.8162 1.007736 1.083101 
1 1 1  -25    4   25 o   5.0919   0.8254   27.497   9.0282   43.512   12.573   10.448   12.972   6.5627   0.9579   3.6211   1.3444 2.941516 1.650769 
1 1 1  -25    4   26 o   21.096   0.5475  443.461   22.298  465.759   37.101  430.851   27.899   21.489   0.8632   20.703   0.6738 0.7864571 1.095079 
1 1 1  -25    4   27 o   22.101   0.5535  487.162   23.444  508.980   39.623  475.409   29.081   22.456   0.8822   21.746   0.6687 0.7105637 1.106984 
1 1 1  -25    4   28 o   29.805   0.5996  897.117   33.995  894.912   57.736  898.288   42.058   29.734   0.9709   29.876   0.7039 -0.1416969 1.199195 
1 1 1  -25    4   29 o   8.2340   0.7230   67.570   11.611   73.951   18.956   63.739   14.689   8.5296   1.1112   7.9385   0.9252 0.5910535 1.445933 
1 1 1  -25    4   30 o   17.870   0.6508  323.020   23.249  310.663   32.377  336.173   33.405   17.517   0.9242   18.224   0.9165 -0.7068691 1.301575 
1 1 1  -25    4   31 f   23.100   0.6626  537.279   30.611  537.279   30.611   0.0000   0.0000   23.100   0.6626  ?   ?       ?      ? 
1 1 1  -25    4   32 o   5.2021   1.2982   28.885   13.464   28.885   13.464   0.0000   0.0000   5.2021   1.2982  ?   ?       ?      ? 
1 1 1  -25    4   33 o   7.1466   1.0077   52.014   14.404   52.014   14.404   0.0000   0.0000   7.1466   1.0077  ?   ?       ?      ? 
1 1 1  -25    4   34 o   3.2780   1.4342  -2.7093   17.888  -2.7093   17.888   0.0000   0.0000   3.2780   1.4342  ?   ?       ?      ? 
1 1 1  -25    4   35 o   8.8112   0.7701   78.875   12.837   82.781   22.285   76.936   15.703   8.9349   1.2471   8.6874   0.9038 0.2474546 1.540166 
1 1 1  -25    4   36 o   16.766   0.6014  289.021   18.916  278.353   32.691  294.390   23.192   16.476   0.9921   17.056   0.6799 -0.5805340 1.202713 
1 1 1  -25    4   37 o   3.7219   0.9775   10.692   10.660  -6.3830   18.179   19.642   13.161   3.1239   1.4017   4.3199   1.3628 -1.195956 1.955043 
1 1 1  -25    4   38 o   3.0638   0.9199  -1.6481   9.8845   9.3012   15.899  -8.5470   12.620   3.6865   1.4571   2.4410   1.1232 1.245497 1.839773 
1 1 1  -25    4   39 o   15.164   0.6061  236.316   17.385  234.979   29.795  237.007   21.406   15.067   0.9888   15.261   0.7013 -0.1940708 1.212255 
1 1 1  -25    4   40 o   4.7734   1.0290   25.888   10.889   17.473   18.310   30.492   13.544   4.3004   1.5971   5.2464   1.2979 -0.9459982 2.058009 
1 1 1  -25    4   41 o   5.0895   1.0471   27.836   10.956   36.737   18.480   23.011   13.605   5.6321   1.5776   4.5470   1.3773 1.085098 2.094263 
1 1 1  -25    4   42 o   7.0608   0.9075   56.956   11.636   50.168   19.962   60.449   14.320   6.5376   1.5502   7.5840   0.9441 -1.046439 1.815087 
1 1 1  -25    4   43 o   7.7316   0.7427   65.990   10.597   89.092   15.083   43.468   14.892   9.2486   0.8154   6.2146   1.2416 3.034059 1.485422 
1 1 1  -25    4   44 o   5.2026   0.8543   31.371   9.3378   44.770   13.010   17.135   13.410   6.4530   1.0081   3.9522   1.3795 2.500868 1.708560 
1 1 1  -25    4   45 o   3.8805   0.9660   16.490   10.000   5.5505   15.971   23.544   12.826   3.2976   1.3976   4.4634   1.3340 -1.165800 1.932023 
1 1 1  -25    5    1 o   23.141   0.5268  537.450   24.382  529.880   34.341  545.146   34.624   22.976   0.7473   23.306   0.7428 -0.3291397 1.053689 
1 1 1  -25    5    2 o   3.7898   0.9893   8.8243   10.553  -1.0319   14.476   20.001   15.415   3.0556   1.3137   4.5240   1.4794 -1.468382 1.978528 
1 1 1  -25    5    3 o   18.047   0.5267  326.958   19.007  334.966   26.853  318.918   26.906   18.269   0.7349   17.824   0.7548 0.4447670 1.053466 
1 1 1  -25    5    4 o   38.043   0.5855  1454.14   44.542  1487.19   62.967  1421.04   63.016   38.478   0.8182   37.608   0.8378 0.8695488 1.171072 
1 1 1  -25    5    5 o   7.9468   0.7433   63.562   11.804   59.910   16.448   67.441   16.949   7.7108   1.0666   8.1828   1.0356 -0.4720716 1.486662 
1 1 1  -25    5    6 o   9.2796   0.6719   86.697   12.459   90.316   17.555   83.023   17.686   9.4763   0.9263   9.0829   0.9736 0.3933840 1.343817 
1 1 1  -25    5    7 o   5.8094   0.9370   35.521   11.195   20.380   16.025   49.956   15.647   4.5797   1.5089   7.0391   1.1114 -2.459326 1.874046 
1 1 1  -25    5    8 o   47.598   0.6506  2278.59   61.920  2320.36   87.430  2236.55   87.708   48.039   0.9100   47.158   0.9299 0.8811951 1.301102 
1 1 1  -25    5    9 f   29.549   0.5258  876.290   31.068  902.445   44.099  850.517   43.776   29.988   0.7353   29.110   0.7519 0.8778954 1.051680 
1 1 1  -25    5   10 o   21.098   0.5021  446.630   21.185  444.083   30.142  449.117   29.781   21.038   0.7164   21.158   0.7038 -0.1201553 1.004253 
1 1 1  -25    5   11 o   9.3692   0.6565   88.397   12.244   99.588   17.502   77.670   17.134   9.9534   0.8792   8.7849   0.9752 1.168493 1.313018 
1 1 1  -25    5   12 o   15.002   0.5243  225.988   15.723  228.177   21.966  223.689   22.515   15.077   0.7284   14.926   0.7542 0.1510172 1.048539 
1 1 1  -25    5   13 o   26.083   0.5047  682.890   26.321  661.245   37.065  704.911   37.385   25.665   0.7221   26.501   0.7054 -0.8362103 1.009434 
1 1 1  -25    5   14 o   24.183   0.4938  586.235   23.859  550.388   33.111  624.950   34.410   23.414   0.7071   24.952   0.6895 -1.538012 0.9876240 
1 1 1  -25    5   15 o   18.195   0.4883  331.982   17.758  317.229   24.653  347.891   25.601   17.775   0.6935   18.615   0.6876 -0.8398724 0.9765936 
1 1 1  -25    5   16 o   21.273   0.4815  453.922   20.479  440.623   28.466  468.189   29.483   20.951   0.6794   21.596   0.6826 -0.6450062 0.9630709 
1 1 1  -25    5   17 o   17.686   0.4785  313.865   16.922  310.539   23.653  317.352   24.221   17.591   0.6723   17.782   0.6810 -0.1910858 0.9569812 
1 1 1  -25    5   18 o   19.578   0.4700  384.609   18.401  383.634   25.826  385.614   26.225   19.553   0.6604   19.603   0.6689 -0.4952240E-01 0.9399779 
1 1 1  -25    5   19 o   18.336   0.4648  337.269   17.036  320.769   23.783  354.657   24.414   17.875   0.6653   18.797   0.6494 -0.9222374 0.9296751 
1 1 1  -25    5   20 o   3.7719   0.9214   12.850   8.6251   17.099   11.995   8.3002   12.412   4.1249   1.3010   3.4188   1.3050 0.7060988 1.842720 
1 1 1  -25    5   21 o   4.1080   0.8188   14.771   8.7716   32.283   12.093  -4.6750   12.743   5.5485   1.1281   2.6676   1.1869 2.880964 1.637505 
1 1 1  -25    5   22 o   12.200   0.5083  149.701   12.392  141.852   17.472  157.645   17.578   11.876   0.7356   12.523   0.7018 -0.6468563 1.016650 
1 1 1  -25    5   23 o   17.157   0.4669  295.763   16.015  286.342   22.578  305.304   22.721   16.881   0.6687   17.433   0.6517 -0.5521145 0.9337505 
1 1 1  -25    5   24 o   14.899   0.4755  223.089   14.168  222.864   19.891  223.320   20.185   14.892   0.6678   14.906   0.6771 -0.1422596E-01 0.9510234 
1 1 1  -25    5   25 o   33.234   0.6345  1129.54   39.892  1067.12   67.539  1162.98   49.437   32.468   1.0401   34.001   0.7270 -1.532543 1.268977 
1 1 1  -25    5   26 o   15.540   0.5622  242.162   16.840  247.361   27.943  239.197   21.102   15.655   0.8924   15.424   0.6841 0.2313061 1.124443 
1 1 1  -25    5   27 o   14.930   0.5806  228.492   16.532  211.673   27.363  238.161   20.747   14.470   0.9455   15.390   0.6741 -0.9195824 1.161149 
1 1 1  -25    5   28 o   8.2550   0.7513   69.043   11.973   69.599   19.714   68.718   15.072   8.2655   1.1925   8.2444   0.9141 0.2115726E-01 1.502544 
1 1 1  -25    5   29 o   34.750   0.6410  1222.97   42.316  1214.55   71.978  1227.42   52.311   34.598   1.0402   34.902   0.7494 -0.3039513 1.282019 
1 1 1  -25    5   30 o   16.793   0.5878  283.838   18.412  281.905   22.296  287.983   32.648   16.734   0.6662   16.852   0.9687 -0.1173916 1.175635 
1 1 1  -25    5   31 o   3.7167   1.5362   4.8718   18.578   4.8718   18.578   0.0000   0.0000   3.7167   1.5362  ?   ?       ?      ? 
1 1 1  -25    5   32 o   8.1381   1.3440   68.267   21.875   68.267   21.875   0.0000   0.0000   8.1381   1.3440  ?   ?       ?      ? 
1 1 1  -25    5   33 o   9.6023   1.1493   94.459   22.072   94.459   22.072   0.0000   0.0000   9.6023   1.1493  ?   ?       ?      ? 
1 1 1  -25    5   34 o   12.340   0.7598  156.842   18.586  133.021   26.233  180.852   26.337   11.372   1.1534   13.308   0.9895 -1.936809 1.519689 
1 1 1  -25    5   35 o   16.422   0.6177  283.389   18.768  250.316   32.472  299.978   22.998   15.618   1.0396   17.227   0.6675 -1.609105 1.235420 
1 1 1  -25    5   36 o   9.3300   0.7175   89.186   12.779   90.191   21.578   88.643   15.859   9.3336   1.1560   9.3264   0.8502 0.7134438E-02 1.434972 
1 1 1  -25    5   37 o   9.6010   0.7322   95.530   13.112   94.191   23.017   96.173   15.954   9.4947   1.2121   9.7073   0.8217 -0.2125597 1.464392 
1 1 1  -25    5   38 o   16.444   0.5755  264.307   18.139  318.524   31.432  237.236   22.211   17.618   0.8921   15.270   0.7273 2.347753 1.150955 
1 1 1  -25    5   39 o   12.104   0.6485  154.665   14.832  138.840   24.715  163.573   18.542   11.542   1.0706   12.665   0.7320 -1.123096 1.296932 
1 1 1  -25    5   40 o   6.9719   0.8224   53.169   10.650   79.605   15.552   29.823   14.615   8.7790   0.8858   5.1649   1.3860 3.614136 1.644850 
1 1 1  -25    5   41 o   16.396   0.4962  275.576   16.270  277.437   23.268  273.795   22.758   16.447   0.7074   16.346   0.6962 0.1019001 0.9924716 
1 1 1  -25    5   42 o   2.8815   0.8674   1.2302   8.9774  -4.3671   13.136   6.1352   12.297   2.6340   1.1859   3.1290   1.2663 -0.4950337 1.734875 
1 1 1  -25    5   43 f   3.1121   0.8926   4.9599   8.9389   11.417   12.831  -1.1293   12.460   3.5191   1.3308   2.7052   1.1900 0.8138273 1.785203 
1 1 1  -25    5   44 o   3.7131   0.9799   13.619   9.6520   16.249   15.013   11.765   12.602   3.9272   1.4486   3.4989   1.3199 0.4282303 1.959722 
1 1 1  -25    5   45 o   11.061   0.5892  129.283   12.972  133.714   19.434  125.722   17.421   11.205   0.8672   10.916   0.7979 0.2888803 1.178439 
1 1 1  -25    6    1 o   24.363   0.5285  595.909   25.746  607.652   36.230  583.931   36.592   24.607   0.7362   24.119   0.7586 0.4877148 1.057062 
1 1 1  -25    6    2 o   3.5204   0.9960   5.0908   10.825  -0.6153   14.908   11.456   15.745   3.1237   1.3378   3.9171   1.4758 -0.7933793 1.991914 
1 1 1  -25    6    3 o   36.804   0.5790  1360.39   42.616  1331.21   59.999  1390.10   60.542   36.404   0.8241   37.203   0.8137 -0.7986031 1.158075 
1 1 1  -25    6    4 o   17.136   0.5290  294.718   18.127  301.195   25.693  288.300   25.577   17.324   0.7416   16.948   0.7546 0.3759861 1.057990 
1 1 1  -25    6    5 o   6.1218   0.9245   40.138   11.390   21.300   16.361   57.854   15.867   4.6647   1.5241   7.5789   1.0468 -2.914201 1.848938 
1 1 1  -25    6    6 o   9.2855   0.6746   86.784   12.522   84.387   17.828   89.117   17.591   9.1578   0.9734   9.4132   0.9344 -0.2554264 1.349264 
1 1 1  -25    6    7 o   10.150   0.6500  104.084   13.133   95.426   18.938  112.103   18.227   9.7385   0.9723   10.562   0.8629 -0.8236408 1.299988 
1 1 1  -25    6    8 o   14.497   0.5398  210.911   15.639  212.291   22.579  209.638   21.681   14.541   0.7764   14.452   0.7501 0.8922482E-01 1.079541 
1 1 1  -25    6    9 o   34.696   0.5547  1208.90   38.487  1229.38   54.347  1188.30   54.512   34.992   0.7766   34.400   0.7923 0.5925293 1.109425 
1 1 1  -25    6   10 o   12.914   0.5543  167.132   14.301  177.186   20.738  158.014   19.749   13.284   0.7806   12.544   0.7872 0.7396507 1.108594 
1 1 1  -25    6   11 o   9.6941   0.6757   95.348   12.910  114.790   18.355   76.315   18.162   10.686   0.8589   8.7022   1.0435 1.983822 1.351496 
1 1 1  -25    6   12 o   20.088   0.5040  405.136   20.243  408.788   28.362  401.343   28.903   20.181   0.7027   19.994   0.7228 0.1867676 1.008041 
1 1 1  -25    6   13 o   17.602   0.5006  310.316   17.602  290.896   24.267  331.878   25.570   17.022   0.7128   18.182   0.7032 -1.160496 1.001297 
1 1 1  -25    6   14 o   11.359   0.5623  129.244   12.751  119.509   17.477  140.325   18.645   10.903   0.8015   11.815   0.7890 -0.9123936 1.124678 
1 1 1  -25    6   15 o   7.3032   0.7445   54.100   10.778   56.097   14.474   51.614   16.146   7.4603   0.9701   7.1460   1.1297 0.3142815 1.489059 
1 1 1  -25    6   16 o   11.978   0.5541  147.224   12.987  173.080   17.814  117.893   18.973   13.132   0.6783   10.824   0.8764 2.307265 1.108199 
1 1 1  -25    6   17 o   28.869   0.5030  837.137   29.021  853.315   40.567  820.178   41.535   29.157   0.6957   28.580   0.7266 0.5766010 1.005956 
1 1 1  -25    6   18 o   19.383   0.4687  377.089   18.165  377.790   25.446  376.359   25.938   19.402   0.6558   19.364   0.6698 0.3828621E-01 0.9373448 
1 1 1  -25    6   19 o   11.904   0.5207  142.505   12.390  146.369   17.436  138.564   17.610   12.068   0.7224   11.740   0.7500 0.3284321 1.041331 
1 1 1  -25    6   20 o   4.5537   0.9239   21.502   8.8865   18.816   12.392   24.345   12.750   4.2954   1.3173   4.8120   1.2959 -0.5166240 1.847846 
1 1 1  -25    6   21 o   16.892   0.4690  286.724   15.838  291.143   22.220  282.160   22.581   17.026   0.6525   16.758   0.6737 0.2671432 0.9379411 
1 1 1  -25    6   22 o   6.7010   0.7054   45.392   9.4473   45.660   13.141   45.106   13.591   6.7229   0.9774   6.6791   1.0174 0.4372740E-01 1.410804 
1 1 1  -25    6   23 o   23.513   0.4723  556.005   22.193  576.752   31.203  534.763   31.572   23.960   0.6511   23.066   0.6844 0.8942299 0.9446608 
1 1 1  -25    6   24 o   6.5710   0.7186   43.659   9.4403   43.121   13.128   44.236   13.585   6.5299   1.0053   6.6121   1.0273 -0.8225727E-01 1.437285 
1 1 1  -25    6   25 o   14.772   0.5779  220.744   16.466  216.573   26.996  223.215   20.778   14.645   0.9217   14.899   0.6973 -0.2536745 1.155718 
1 1 1  -25    6   26 o   3.9217   0.9434   13.759   9.7026   0.5598   15.437   22.379   12.475   3.2231   1.3703   4.6202   1.2969 -1.397054 1.886760 
1 1 1  -25    6   27 o   14.103   0.5685  201.781   15.464  195.569   25.268  205.501   19.553   13.912   0.9081   14.293   0.6840 -0.3808861 1.136901 
1 1 1  -25    6   28 o   23.389   0.5839  536.471   25.608  596.472   45.898  509.352   30.857   24.279   0.9452   22.499   0.6857 1.780523 1.167764 
1 1 1  -25    6   29 o   11.572   0.8661  138.970   19.638  122.256   29.760  151.862   26.136   10.917   1.3630   12.227   1.0688 -1.309644 1.732107 
1 1 1  -25    6   30 o   15.582   0.6182  243.170   18.517  236.894   23.053  254.583   31.086   15.325   0.7521   15.839   0.9813 -0.5138655 1.236432 
1 1 1  -25    6   31 o   6.0298   1.6469   39.190   20.423   39.190   20.423   0.0000   0.0000   6.0298   1.6469  ?   ?       ?      ? 
1 1 1  -25    6   32 o   6.4830   1.5237   45.380   19.422   45.380   19.422   0.0000   0.0000   6.4830   1.5237  ?   ?       ?      ? 
1 1 1  -25    6   33 o   14.820   1.0100  223.934   29.936  223.934   29.936   0.0000   0.0000   14.820   1.0100  ?   ?       ?      ? 
1 1 1  -25    6   34 o   9.7241   0.8538   97.701   16.582   91.487   23.348  104.026   23.554   9.4032   1.2415   10.045   1.1724 -0.6419506 1.707614 
1 1 1  -25    6   35 o   9.5803   0.9319   98.503   16.670   67.526   23.310  130.926   23.848   7.8739   1.5354   11.287   1.0565 -3.412818 1.863727 
1 1 1  -25    6   36 o   8.7048   0.7765   77.751   12.813   79.930   22.034   76.638   15.749   8.7527   1.2587   8.6569   0.9096 0.9585190E-01 1.552987 
1 1 1  -25    6   37 o   11.558   0.6713  137.599   14.666  136.589   25.152  138.119   18.052   11.473   1.0961   11.643   0.7752 -0.1700935 1.342550 
1 1 1  -25    6   38 o   29.772   0.6242  904.253   35.094  926.662   60.801  893.058   42.976   29.923   1.0159   29.622   0.7254 0.3016815 1.248350 
1 1 1  -25    6   39 o   4.0053   0.8932   14.272   9.6337  -3.7007   14.174   29.703   13.134   2.8158   1.2524   5.1948   1.2739 -2.378957 1.786381 
1 1 1  -25    6   40 o   11.057   0.5816  125.460   12.734  150.618   18.589  103.214   17.480   12.119   0.7669   9.9948   0.8744 2.124022 1.163120 
1 1 1  -25    6   41 o   11.051   0.5669  126.666   12.494  119.817   18.000  133.032   17.355   10.745   0.8376   11.357   0.7641 -0.6118145 1.133793 
1 1 1  -25    6   42 o   12.972   0.5367  173.913   13.914  175.231   20.090  172.698   19.289   13.011   0.7720   12.932   0.7458 0.7977390E-01 1.073419 
1 1 1  -25    6   43 o   5.3243   0.8915   32.764   9.5116   41.385   13.353   23.883   13.553   6.0989   1.1365   4.5497   1.3739 1.549207 1.783008 
1 1 1  -25    6   44 o   11.392   0.5741  135.804   13.012  141.660   19.573  131.166   17.418   11.589   0.8445   11.195   0.7779 0.3933611 1.148161 
1 1 1  -25    6   45 o   3.9551   0.9822   17.947   9.7801   12.953   15.477   21.266   12.619   3.6707   1.4419   4.2395   1.3341 -0.5687776 1.964382 
1 1 1  -25    7    1 o   23.625   0.5262  561.011   24.826  587.707   34.818  533.403   35.408   24.201   0.7194   23.050   0.7681 1.150749 1.052350 
1 1 1  -25    7    2 o   21.604   0.5212  468.325   22.518  458.663   31.640  478.241   32.054   21.377   0.7400   21.830   0.7342 -0.4521046 1.042426 
1 1 1  -25    7    3 o   39.100   0.5942  1536.04   46.469  1540.69   65.490  1531.32   65.947   39.161   0.8362   39.040   0.8446 0.1209984 1.188500 
1 1 1  -25    7    4 o   15.222   0.5432  232.706   16.528  242.228   23.377  223.190   23.370   15.535   0.7524   14.909   0.7837 0.6253309 1.086455 
1 1 1  -25    7    5 o   37.212   0.5768  1390.84   42.928  1373.86   60.574  1407.98   60.846   36.983   0.8189   37.441   0.8126 -0.4576187 1.153647 
1 1 1  -25    7    6 f   13.278   0.5594  177.335   14.818  191.825   20.951  162.835   20.959   13.824   0.7578   12.732   0.8231 1.091682 1.118825 
1 1 1  -25    7    7 o   5.5947   0.9439   33.661   10.964   19.401   16.607   44.680   14.598   4.5320   1.5369   6.6574   1.0964 -2.125424 1.887878 
1 1 1  -25    7    8 o   33.145   0.5483  1103.19   36.340  1118.31   51.326  1087.99   51.461   33.374   0.7690   32.916   0.7817 0.4577904 1.096509 
1 1 1  -25    7    9 o   21.643   0.5051  470.276   21.838  497.781   31.004  443.193   30.765   22.273   0.6960   21.013   0.7321 1.260523 1.010112 
1 1 1  -25    7   10 o   17.786   0.5084  317.161   18.076  331.048   26.083  304.328   25.073   18.161   0.7181   17.412   0.7200 0.7484951 1.016895 
1 1 1  -25    7   11 o   15.212   0.5136  232.129   15.615  237.731   22.574  226.990   21.623   15.387   0.7335   15.037   0.7190 0.3504248 1.027162 
1 1 1  -25    7   12 o   24.423   0.5054  598.732   24.679  581.476   34.592  616.621   35.220   24.064   0.7187   24.782   0.7106 -0.7177162 1.010713 
1 1 1  -25    7   13 o   12.431   0.5510  156.628   13.582  171.962   18.699  139.504   19.761   13.086   0.7145   11.777   0.8390 1.308905 1.102008 
1 1 1  -25    7   14 o   33.237   0.5338  1109.78   35.483  1086.48   49.805  1133.81   50.565   32.882   0.7573   33.592   0.7526 -0.7095604 1.067697 
1 1 1  -25    7   15 o   59.076   0.7411  3521.15   87.538  3425.03  123.500  3618.21  124.096   58.259   1.0599   59.892   1.0360 -1.632446 1.482136 
1 1 1  -25    7   16 o   14.561   0.5026  213.298   14.603  221.807   20.252  204.081   21.078   14.867   0.6811   14.256   0.7393 0.6109324 1.005221 
1 1 1  -25    7   17 o   14.628   0.4990  214.590   14.576  210.374   19.975  219.392   21.316   14.476   0.6899   14.781   0.7211 -0.3043833 0.9979733 
1 1 1  -25    7   18 o   14.016   0.4925  197.262   13.778  180.970   19.250  214.375   19.729   13.420   0.7172   14.611   0.6752 -1.190188 0.9850029 
1 1 1  -25    7   19 o   36.198   0.5428  1317.92   39.291  1297.09   55.228  1339.27   55.911   35.908   0.7690   36.488   0.7662 -0.5799370 1.085527 
1 1 1  -25    7   20 o   13.525   0.4961  184.107   13.361  163.086   18.740  205.842   19.055   12.735   0.7357   14.315   0.6656 -1.579488 0.9921079 
1 1 1  -25    7   21 o   22.037   0.4658  488.114   20.519  497.542   28.706  478.264   29.342   22.257   0.6449   21.817   0.6724 0.4396019 0.9316890 
1 1 1  -25    7   22 o   17.467   0.4666  306.225   16.278  284.221   22.650  329.732   23.410   16.817   0.6734   18.117   0.6461 -1.300009 0.9332220 
1 1 1  -25    7   23 f   11.321   0.5200  128.861   11.722  113.344   16.297  145.495   16.873   10.612   0.7679   12.029   0.7013 -1.417680 1.039926 
1 1 1  -25    7   24 o   15.349   0.6324  242.045   17.784  226.672   31.897  248.980   21.423   14.960   1.0661   15.738   0.6806 -0.7781982 1.264828 
1 1 1  -25    7   25 o   27.657   0.5958  758.215   31.163  810.973   54.477  732.554   37.994   28.326   0.9616   26.988   0.7039 1.337772 1.191699 
1 1 1  -25    7   26 o   17.903   0.5829  314.776   19.541  346.902   35.054  300.292   23.537   18.525   0.9461   17.281   0.6810 1.244781 1.165718 
1 1 1  -25    7   27 o   13.432   0.7019  181.583   18.855   0.0000   0.0000  181.583   18.855  ?   ?    13.432   0.7019      ?      ? 
1 1 1  -25    7   28 o   17.477   0.6677  307.269   23.340   0.0000   0.0000  307.269   23.340  ?   ?    17.477   0.6677      ?      ? 
1 1 1  -25    7   29 o   22.893   0.6860  531.326   31.409  529.734   44.306  532.935   44.533   22.859   0.9691   22.928   0.9712 -0.6829643E-01 1.371970 
1 1 1  -25    7   30 o   20.534   0.6823  427.846   28.013  439.501   39.621  416.197   39.612   20.817   0.9516   20.250   0.9781 0.5674038 1.364645 
1 1 1  -25    7   31 f   3.7515   1.0696   3.0498   13.319   17.438   18.824 -11.3738   18.847   4.4569   1.6254   3.0461   1.3907 1.410793 2.139192 
1 1 1  -25    7   32 o   24.876   0.9816  629.555   48.835  629.555   48.835   0.0000   0.0000   24.876   0.9816  ?   ?       ?      ? 
1 1 1  -25    7   33 o   11.838   0.6885  145.236   15.808  154.220   20.427  131.823   24.960   12.333   0.8281   11.343   1.1002 0.9899883 1.377080 
1 1 1  -25    7   34 o   21.952   0.5883  485.769   24.728  476.194   30.681  503.517   41.772   21.695   0.7071   22.210   0.9404 -0.5148811 1.176576 
1 1 1  -25    7   35 o   15.559   0.6249  243.835   18.832  234.966   23.647  259.214   31.137   15.212   0.7773   15.907   0.9787 -0.6950417 1.249828 
1 1 1  -25    7   36 o   7.3030   0.8701   52.874   12.035   70.397   20.682   43.903   14.799   8.2044   1.2604   6.4016   1.2000 1.802842 1.740288 
1 1 1  -25    7   37 o   2.9475   0.8430  -3.5325   9.9046 -40.5263   17.620   13.556   11.976   2.1538   1.0690   3.7413   1.3037 -1.587493 1.685975 
1 1 1  -25    7   38 o   8.6583   0.7618   76.032   12.645   85.027   21.616   71.353   15.591   8.9965   1.2014   8.3202   0.9369 0.6763716 1.523529 
1 1 1  -25    7   39 o   25.607   0.5890  656.526   28.733  730.137   49.798  619.789   35.180   26.564   0.9373   24.649   0.7136 1.915377 1.178039 
1 1 1  -25    7   40 o   4.4440   0.9769   21.294   9.8565   28.157   14.101   14.738   13.783   5.0085   1.3687   3.8795   1.3943 1.129054 1.953823 
1 1 1  -25    7   41 o   3.9948   0.9471   16.511   9.4803   7.5464   13.853   24.408   13.002   3.3467   1.3476   4.6429   1.3313 -1.296228 1.894282 
1 1 1  -25    7   42 o   8.1395   0.6872   70.830   11.011   58.482   15.817   82.442   15.339   7.3967   1.0692   8.8823   0.8634 -1.485641 1.374301 
1 1 1  -25    7   43 o   4.7064   0.9486   26.483   10.030   14.246   15.384   35.530   13.229   3.8244   1.4545   5.5884   1.2180 -1.763921 1.897111 
1 1 1  -25    7   44 o   3.7307   0.9796   14.349   9.6411   13.053   15.440   15.176   12.343   3.7150   1.4456   3.7463   1.3223 -0.3126144E-01 1.959117 
1 1 1  -25    7   45 o   7.1124   0.8152   58.838   10.880   47.703   16.550   67.313   14.439   6.3165   1.3509   7.9084   0.9129 -1.591827 1.630447 
1 1 1  -25    8    1 o   9.5832   0.6896   92.566   13.188   85.039   18.582  100.205   18.720   9.1878   1.0112   9.9785   0.9380 -0.7907495 1.379285 
1 1 1  -25    8    2 o   27.155   0.5285  740.225   28.698  734.710   40.218  745.946   40.962   27.052   0.7433   27.257   0.7514 -0.2049179 1.056950 
1 1 1  -25    8    3 o   29.878   0.5406  896.389   32.306  897.173   45.599  895.598   45.777   29.892   0.7627   29.865   0.7664 0.2683449E-01 1.081259 
1 1 1  -25    8    4 o   18.528   0.5198  344.573   19.261  340.807   27.180  348.373   27.300   18.426   0.7375   18.630   0.7327 -0.2038860 1.039614 
1 1 1  -25    8    5 o   5.2459   0.9843   28.793   10.515   31.776   15.151   26.021   14.605   5.4944   1.3805   4.9975   1.4035 0.4969001 1.968594 
1 1 1  -25    8    6 o   4.9353   1.1060   25.513   12.721   33.044   15.129   7.3396   23.501   5.6014   1.3634   4.2692   1.7420 1.332160 2.212088 
1 1 1  -25    8    7 o   23.828   0.6319  558.197   28.222  535.583   34.059  607.745   50.415   23.097   0.7373   24.559   1.0264 -1.461750 1.263772 
1 1 1  -25    8    8 o   22.235   0.6443  497.909   26.568  498.687   32.074  496.207   47.423   22.289   0.7195   22.182   1.0690 0.1066189 1.288551 
1 1 1  -25    8    9 o   14.059   0.5413  199.550   15.139  185.068   22.042  212.481   20.828   13.570   0.8122   14.548   0.7158 -0.9784203 1.082595 
1 1 1  -25    8   10 o   7.0398   0.7994   51.685   10.787   43.009   15.781   59.293   14.778   6.4075   1.2763   7.6721   0.9631 -1.264637 1.598881 
1 1 1  -25    8   11 o   14.102   0.5257  199.550   14.818  206.812   21.372  192.827   20.564   14.348   0.7448   13.855   0.7421 0.4934072 1.051368 
1 1 1  -25    8   12 o   10.965   0.6064  122.703   12.999   93.023   18.362  152.525   18.406   9.6080   0.9556   12.321   0.7469 -2.713181 1.212840 
1 1 1  -25    8   13 f   21.491   0.4894  463.181   21.022  445.184   29.162  482.652   30.332   21.057   0.6924   21.925   0.6917 -0.8682995 0.9787377 
1 1 1  -25    8   14 o   27.255   0.5030  745.743   27.415  741.215   38.379  750.460   39.175   27.171   0.7062   27.338   0.7165 -0.1673298 1.006053 
1 1 1  -25    8   15 o   29.630   0.5098  881.047   30.200  854.425   42.239  908.891   43.197   29.171   0.7240   30.088   0.7178 -0.9164448 1.019527 
1 1 1  -25    8   16 o   37.160   0.5554  1387.61   41.273  1377.66   57.941  1397.87   58.806   37.025   0.7825   37.294   0.7884 -0.2692642 1.110778 
1 1 1  -25    8   17 o   17.400   0.4875  305.176   16.894  319.818   23.231  288.741   24.612   17.849   0.6508   16.951   0.7259 0.8973560 0.9749278 
1 1 1  -25    8   18 o   24.162   0.4796  586.071   23.160  556.565   32.319  617.214   33.204   23.536   0.6866   24.788   0.6697 -1.252056 0.9591487 
1 1 1  -25    8   19 o   27.155   0.4912  741.329   26.667  754.006   37.365  728.169   38.070   27.395   0.6820   26.916   0.7072 0.4782009 0.9824494 
1 1 1  -25    8   20 o   26.967   0.4990  730.857   26.899  763.826   38.334  698.880   37.753   27.568   0.6953   26.366   0.7159 1.202028 0.9979912 
1 1 1  -25    8   21 o   13.021   0.5069  170.422   13.199  174.794   18.874  166.237   18.466   13.184   0.7158   12.857   0.7181 0.3269958 1.013883 
1 1 1  -25    8   22 o   16.197   0.4829  263.740   15.638  260.661   22.258  266.742   21.977   16.103   0.6911   16.292   0.6745 -0.1887894 0.9657079 
1 1 1  -25    8   23 o   12.805   0.6360  169.228   15.202  154.497   26.165  176.734   18.678   12.352   1.0591   13.257   0.7044 -0.9050674 1.272000 
1 1 1  -25    8   24 o   19.092   0.6629  366.364   25.314   0.0000   0.0000  366.364   25.314  ?   ?    19.092   0.6629      ?      ? 
1 1 1  -25    8   25 o   5.2646   1.2945   29.365   13.534   0.0000   0.0000   29.365   13.534  ?   ?    5.2646   1.2945      ?      ? 
1 1 1  -25    8   26 o   26.963   0.6948  731.463   37.469   0.0000   0.0000  731.463   37.469  ?   ?    26.963   0.6948      ?      ? 
1 1 1  -25    8   27 o   17.267   0.6721  299.945   23.209   0.0000   0.0000  299.945   23.209  ?   ?    17.267   0.6721      ?      ? 
1 1 1  -25    8   28 o   10.585   1.1756  114.175   24.886   0.0000   0.0000  114.175   24.886  ?   ?    10.585   1.1756      ?      ? 
1 1 1  -25    8   29 o   27.666   0.6324  784.486   32.740  803.464   40.093  746.499   56.722   28.237   0.7099   27.096   1.0467 1.140841 1.264744 
1 1 1  -25    8   30 o   22.642   0.6137  529.893   25.989  552.385   31.975  486.109   44.613   23.416   0.6828   21.867   1.0201 1.548880 1.227494 
1 1 1  -25    8   31 o   18.188   0.6108  340.210   20.995  351.753   26.029  318.713   35.520   18.677   0.6968   17.699   1.0034 0.9775715 1.221651 
1 1 1  -25    8   32 o   17.365   0.7287  304.543   25.309  304.543   25.309   0.0000   0.0000   17.365   0.7287  ?   ?       ?      ? 
1 1 1  -25    8   33 o   13.456   0.6731  190.938   16.960  205.176   21.110  165.018   28.483   14.239   0.7413   12.673   1.1238 1.566218 1.346261 
1 1 1  -25    8   34 o   5.7373   1.0502   38.375   12.409   46.907   15.401   22.586   20.952   6.6400   1.2041   4.8346   1.7210 1.805366 2.100428 
1 1 1  -25    8   35 o   6.9686   1.0130   52.478   13.320   51.501   16.904   54.079   21.636   6.9355   1.2653   7.0017   1.5823 -0.6621027E-01 2.025962 
1 1 1  -25    8   36 o   8.6103   0.7698   79.124   12.517   68.834   20.660   85.090   15.732   8.0988   1.2755   9.1219   0.8623 -1.023124 1.539666 
1 1 1  -25    8   37 o   11.991   0.6655  152.891   14.707  134.180   25.525  162.189   17.993   11.351   1.1244   12.631   0.7123 -1.279958 1.331003 
1 1 1  -25    8   38 o   5.3582   0.8872   35.074   11.559  -2.4802   19.307   56.057   14.432   3.3569   1.4788   7.3594   0.9805 -4.002544 1.774317 
1 1 1  -25    8   39 o   10.202   0.6884  109.548   13.393  103.107   22.193  113.237   16.797   9.9005   1.1208   10.503   0.7996 -0.6029940 1.376788 
1 1 1  -25    8   40 o   2.5021   0.8033  -6.2890   8.8622 -11.8195   13.251  -1.8140   11.920   2.3636   1.1087   2.6406   1.1627 -0.2770383 1.606584 
1 1 1  -25    8   41 o   7.1023   0.7882   55.984   10.571   42.616   15.382   67.946   14.552   6.1477   1.2921   8.0568   0.9031 -1.909173 1.576399 
1 1 1  -25    8   42 o   13.621   0.5189  191.790   14.133  190.887   20.172  192.660   19.807   13.584   0.7425   13.657   0.7252 -0.7343388E-01 1.037851 
1 1 1  -25    8   43 o   8.4256   0.6986   74.802   11.670   88.901   17.855   64.284   15.421   9.1117   0.9798   7.7395   0.9962 1.372195 1.397292 
1 1 1  -25    8   44 o   10.625   0.6038  119.651   12.737  120.126   19.199  119.278   17.022   10.607   0.9050   10.644   0.7996 -0.3687763E-01 1.207670 
1 1 1  -25    9    1 o   8.7411   0.7308   77.532   12.642   64.531   17.835   90.659   17.921   7.9940   1.1155   9.4882   0.9444 -1.494214 1.461601 
1 1 1  -25    9    2 o   15.229   0.5507  233.505   16.703  208.284   23.531  259.120   23.713   14.395   0.8173   16.063   0.7381 -1.668490 1.101304 
1 1 1  -25    9    3 o   12.590   0.5788  159.627   14.544  169.354   20.407  149.586   20.732   12.983   0.7859   12.197   0.8499 0.7861099 1.157600 
1 1 1  -25    9    4 o   14.480   0.5411  210.851   15.654  201.444   22.291  220.003   21.988   14.159   0.7871   14.801   0.7428 -0.6417246 1.082288 
1 1 1  -25    9    5 o   17.337   0.5173  301.761   17.933  304.131   25.600  299.478   25.128   17.403   0.7355   17.270   0.7275 0.1328526 1.034505 
1 1 1  -25    9    6 o   17.253   0.5223  299.000   18.017  295.352   25.701  302.525   25.263   17.148   0.7494   17.358   0.7277 -0.2091408 1.044576 
1 1 1  -25    9    7 o   5.6031   0.9505   33.396   10.690   24.060   15.297   42.307   14.945   4.8424   1.4591   6.3639   1.2186 -1.521536 1.900984 
1 1 1  -25    9    8 o   4.8782   0.8993   20.369   10.779   47.365   16.034  -1.8921   14.560   6.7386   1.2352   3.0177   1.3074 3.720880 1.798671 
1 1 1  -25    9    9 o   11.409   0.7222  126.607   15.732  116.609   19.225  146.871   27.370   10.763   0.8931   12.055   1.1352 -1.291883 1.444398 
1 1 1  -25    9   10 o   11.604   0.7299  136.798   15.746  138.454   19.104  133.290   27.809   11.734   0.8140   11.475   1.2118 0.2594585 1.459786 
1 1 1  -25    9   11 o   27.272   0.6539  758.636   32.965  774.834   39.900  723.799   58.513   27.776   0.7182   26.769   1.0929 1.006311 1.307803 
1 1 1  -25    9   12 o   24.462   0.6291  602.649   28.722  603.308   34.863  601.257   50.673   24.511   0.7112   24.413   1.0378 0.9871292E-01 1.258114 
1 1 1  -25    9   13 o   21.495   0.4920  463.366   21.137  452.393   29.281  475.305   30.543   21.230   0.6896   21.760   0.7018 -0.5295410 0.9839211 
1 1 1  -25    9   14 o   19.323   0.4888  374.458   18.880  359.491   26.294  390.386   27.125   18.925   0.6947   19.722   0.6877 -0.7971935 0.9775147 
1 1 1  -25    9   15 o   24.188   0.4896  586.868   23.677  569.180   32.899  605.872   34.101   23.811   0.6908   24.566   0.6941 -0.7550240 0.9792900 
1 1 1  -25    9   16 o   5.0172   1.0115   26.331   10.667   24.259   15.421   28.232   14.770   4.8552   1.4654   5.1792   1.3948 -0.3240094 2.023096 
1 1 1  -25    9   17 o   24.525   0.4938  604.472   24.211  624.696   34.328  584.456   34.151   24.935   0.6884   24.115   0.7081 0.8197651 0.9875356 
1 1 1  -25    9   18 o   19.402   0.4890  378.279   18.973  377.611   26.934  378.938   26.731   19.385   0.6947   19.420   0.6882 -0.3492737E-01 0.9779139 
1 1 1  -25    9   19 o   22.700   0.5972  519.527   25.418  517.825   44.437  520.355   30.988   22.643   0.9813   22.757   0.6809 -0.1137886 1.194341 
1 1 1  -25    9   20 o   25.460   0.5992  648.860   28.674  666.023   50.263  640.580   34.912   25.675   0.9788   25.245   0.6915 0.4305286 1.198427 
1 1 1  -25    9   21 o   16.578   0.5948  273.160   18.495  287.914   32.759  266.257   22.407   16.881   0.9703   16.275   0.6884 0.6059227 1.189695 
1 1 1  -25    9   22 o   9.8053   0.8347  112.197   13.577   68.106   23.290  134.894   16.710   8.0299   1.5055   11.581   0.7214 -3.550962 1.669437 
1 1 1  -25    9   23 o   18.882   0.6702  358.368   25.310   0.0000   0.0000  358.368   25.310  ?   ?    18.882   0.6702      ?      ? 
1 1 1  -25    9   24 f   10.289   0.7906  106.641   16.270   0.0000   0.0000  106.641   16.270  ?   ?    10.289   0.7906      ?      ? 
1 1 1  -25    9   25 o   16.114   0.6171  260.237   18.274  266.840   33.379  257.412   21.837   16.230   1.0283   15.998   0.6825 0.2320013 1.234148 
1 1 1  -25    9   26 o   7.2907   0.9816   50.195   12.490   67.937   25.173   44.401   14.385   7.9693   1.6342   6.6121   1.0878 1.357155 1.963171 
1 1 1  -25    9   27 o   27.983   0.6032  782.787   31.923  815.028   55.438  766.792   39.047   28.367   0.9771   27.598   0.7074 0.7690067 1.206321 
1 1 1  -25    9   28 o   12.955   0.6667  175.120   16.209  186.486   20.144  154.245   27.299   13.601   0.7405   12.309   1.1090 1.292632 1.333480 
1 1 1  -25    9   29 o   18.551   0.6033  344.321   21.327  336.016   26.281  360.340   36.499   18.257   0.7198   18.845   0.9684 -0.5879574 1.206591 
1 1 1  -25    9   30 o   13.820   0.6412  194.377   17.011  196.460   21.331  190.738   28.194   13.949   0.7646   13.691   1.0297 0.2579594 1.282489 
1 1 1  -25    9   31 o   3.5834   1.0219   6.6397   11.259   8.8043   14.813   3.6775   17.328   3.6265   1.4146   3.5403   1.4751 0.8624673E-01 2.043747 
1 1 1  -25    9   32 o   5.4948   0.9590   32.013   10.448   37.572   15.789   27.683   13.936   5.9095   1.3636   5.0800   1.3490 0.8295732 1.918092 
1 1 1  -25    9   33 o   12.947   0.6891  177.036   16.855  191.835   21.228  151.794   27.724   13.756   0.7716   12.138   1.1420 1.617546 1.378257 
1 1 1  -25    9   34 o   10.593   0.7286  114.630   14.956  112.867   18.891  117.592   24.483   10.517   0.8981   10.668   1.1475 -0.1507435 1.457170 
1 1 1  -25    9   35 o   9.5627   0.7814   94.233   14.418   93.289   18.125   95.859   23.793   9.5389   0.9501   9.5864   1.2410 -0.4751110E-01 1.562875 
1 1 1  -25    9   36 o   15.473   0.6162  241.102   18.203  231.943   22.420  258.818   31.180   15.099   0.7425   15.847   0.9838 -0.7485991 1.232476 
1 1 1  -25    9   37 o   7.0427   0.8848   54.316   11.473   48.870   19.237   57.322   14.294   6.6302   1.4873   7.4552   0.9587 -0.8249717 1.769524 
1 1 1  -25    9   38 o   3.5028   0.9970   5.0948   10.566   15.400   17.569  -0.7432   13.224   4.1458   1.5596   2.8597   1.2425 1.286071 1.994010 
1 1 1  -25    9   39 o   9.2070   0.7231   82.553   12.849  117.741   21.741   63.664   15.929   10.611   1.0245   7.8035   1.0206 2.806995 1.446126 
1 1 1  -25    9   40 o   10.642   0.6667  113.101   13.688  140.407   23.398   98.894   16.877   11.534   1.0143   9.7498   0.8655 1.784268 1.333366 
1 1 1  -25    9   41 o   2.2819   0.7551 -10.2187   8.6049 -12.1254   12.648  -8.5755   11.741   2.2692   1.0703   2.2946   1.0655 -0.2536988E-01 1.510219 
1 1 1  -25    9   42 o   7.3255   0.8652   59.583   12.408   61.837   17.528   57.320   17.566   7.5336   1.1633   7.1174   1.2811 0.4162526 1.730487 
1 1 1  -25    9   43 o   5.4262   0.9357   33.676   11.307   14.596   15.688   54.301   16.311   3.8365   1.4665   7.0159   1.1624 -3.179353 1.871315 
1 1 1  -25    9   44 o   8.6745   0.7281   82.355   12.613   86.547   17.749   78.080   17.926   8.9226   0.9946   8.4265   1.0637 0.4960823 1.456270 
1 1 1  -25   10    1 o   11.930   0.6057  143.132   14.448  139.091   20.184  147.378   20.689   11.757   0.8584   12.103   0.8547 -0.3455086 1.211362 
1 1 1  -25   10    2 o   5.4176   0.9604   31.326   11.064   45.986   15.302   15.269   16.015   6.6436   1.1956   4.1916   1.5033 2.452033 1.920798 
1 1 1  -25   10    3 o   6.6495   0.8924   45.715   11.593   39.440   16.280   52.171   16.513   6.1155   1.3656   7.1834   1.1494 -1.067917 1.784894 
1 1 1  -25   10    4 o   13.804   0.5585  191.953   15.385  203.600   21.551  179.852   21.969   14.235   0.7570   13.373   0.8214 0.8615637 1.116991 
1 1 1  -25   10    5 o   36.880   0.5774  1368.10   42.545  1292.14   59.903  1445.42   60.436   35.842   0.8357   37.918   0.7969 -2.076332 1.154728 
1 1 1  -25   10    6 o   25.945   0.5204  676.239   26.995  697.842   38.295  654.903   38.058   26.358   0.7264   25.532   0.7453 0.8267765 1.040768 
1 1 1  -25   10    7 o   35.093   0.5627  1238.66   39.469  1293.53   55.844  1183.91   55.791   35.874   0.7783   34.313   0.8130 1.561657 1.125497 
1 1 1  -25   10    8 o   10.045   0.6444  102.091   12.884   93.602   18.591  109.936   17.872   9.6371   0.9645   10.453   0.8549 -0.8157835 1.288859 
1 1 1  -25   10    9 o   36.743   0.5670  1357.32   41.662  1343.22   58.861  1371.49   58.978   36.551   0.8052   36.935   0.7984 -0.3842506 1.133921 
1 1 1  -25   10   10 o   30.494   0.5299  934.195   32.318  940.966   45.592  927.357   45.817   30.606   0.7448   30.382   0.7540 0.2238293 1.059854 
1 1 1  -25   10   11 o   16.638   0.5100  277.975   16.951  295.758   24.140  260.678   23.808   17.164   0.7032   16.111   0.7389 1.053307 1.020029 
1 1 1  -25   10   12 o   21.099   0.5026  446.024   21.181  464.238   30.894  429.870   29.095   21.503   0.7184   20.694   0.7030 0.8095284 1.005104 
1 1 1  -25   10   13 o   40.101   0.5871  1617.03   47.084  1635.65   66.536  1598.35   66.638   40.334   0.8248   39.869   0.8357 0.4654045 1.174206 
1 1 1  -25   10   14 o   18.418   0.6102  339.076   21.320  348.827   36.703  334.110   26.192   18.598   0.9867   18.238   0.7181 0.3604660 1.220356 
1 1 1  -25   10   15 o   13.793   0.6635  196.619   17.096  177.871   29.307  206.289   21.048   13.259   1.1051   14.326   0.7346 -1.066356 1.327025 
1 1 1  -25   10   16 o   10.999   0.7013  121.808   14.567  123.288   25.202  121.066   17.851   11.031   1.1423   10.966   0.8139 0.6475258E-01 1.402571 
1 1 1  -25   10   17 o   4.3952   1.0878   16.302   11.393   23.658   19.388   12.422   14.080   4.9375   1.6606   3.8528   1.4057 1.084704 2.175689 
1 1 1  -25   10   18 o   18.332   0.6136  345.195   21.056  319.580   36.201  358.291   25.885   17.781   1.0180   18.882   0.6854 -1.101318 1.227214 
1 1 1  -25   10   19 f   6.9694   0.8919   48.044   11.921   60.264   19.687   40.970   14.979   7.6955   1.2791   6.2433   1.2433 1.452231 1.783780 
1 1 1  -25   10   20 f   16.346   0.6177  274.517   18.655  255.773   32.918  283.385   22.642   15.900   1.0352   16.792   0.6742 -0.8924875 1.235355 
1 1 1  -25   10   21 o   13.739   0.5064  189.831   13.914  191.021   19.763  188.662   19.594   13.782   0.7170   13.697   0.7153 0.8516407E-01 1.012776 
1 1 1  -25   10   22 o   26.219   0.5748  680.754   28.875  733.455   49.160  652.997   35.677   26.955   0.9119   25.483   0.7000 1.472324 1.149601 
1 1 1  -25   10   23 o   11.149   0.6534  120.053   13.925  144.062   24.285  108.293   16.997   11.931   1.0177   10.366   0.8198 1.565027 1.306861 
1 1 1  -25   10   24 o   14.362   0.6256  199.212   16.531  231.241   30.969  186.450   19.549   15.111   1.0247   13.612   0.7180 1.498816 1.251241 
1 1 1  -25   10   25 o   3.6852   1.0700   2.1263   10.929   15.483   22.914  -1.8069   12.434   4.5996   1.7689   2.7708   1.2043 1.828716 2.139993 
1 1 1  -25   10   26 o   5.5771   1.1414   30.681   12.228   38.035   24.052   28.118   14.200   6.0066   1.8340   5.1477   1.3592 0.8589430 2.282736 
1 1 1  -25   10   27 o   14.976   0.6290  229.795   17.815  236.513   22.072  217.239   30.177   15.323   0.7202   14.629   1.0314 0.6934319 1.257947 
1 1 1  -25   10   28 o   29.599   0.6565  914.503   35.798  962.340   43.617  815.765   62.663   30.903   0.7057   28.295   1.1073 2.608192 1.313080 
1 1 1  -25   10   29 o   22.837   0.6144  535.800   26.301  551.786   32.306  504.384   45.288   23.401   0.6903   22.274   1.0166 1.126535 1.228828 
1 1 1  -25   10   30 o   15.700   0.6626  261.273   19.327  285.064   24.011  217.490   32.573   16.809   0.7142   14.590   1.1162 2.219069 1.325179 
1 1 1  -25   10   31 o   11.811   0.6888  137.060   15.838  121.939   19.839  163.630   26.300   10.958   0.9052   12.664   1.0384 -1.705473 1.377548 
1 1 1  -25   10   32 o   24.246   0.4891  593.757   23.711  614.122   33.878  574.202   33.198   24.655   0.6871   23.837   0.6964 0.8181095 0.9782447 
1 1 1  -25   10   33 o   9.7617   0.7860  100.720   14.512  107.197   18.198   89.404   24.053   10.256   0.8872   9.2676   1.2977 0.9883566 1.571993 
1 1 1  -25   10   34 o   12.380   0.6953  160.440   16.336  168.720   20.470  145.913   27.112   12.883   0.7945   11.878   1.1413 1.005063 1.390593 
1 1 1  -25   10   35 o   11.088   0.7278  128.855   15.200  133.315   18.812  120.464   25.800   11.430   0.8229   10.745   1.2006 0.6854115 1.455529 
1 1 1  -25   10   36 o   10.565   0.7411  116.562   14.872  118.891   18.491  112.297   25.025   10.776   0.8580   10.354   1.2085 0.4214725 1.482102 
1 1 1  -25   10   37 o   7.5175   0.9189   64.567   12.409   49.650   20.838   72.763   15.446   6.6315   1.5914   8.4036   0.9190 -1.772191 1.837742 
1 1 1  -25   10   38 o   7.2053   0.9093   61.762   11.761   39.416   19.259   75.050   14.852   5.8772   1.5969   8.5333   0.8702 -2.656122 1.818596 
1 1 1  -25   10   39 o   5.9369   1.0137   41.542   12.549   25.083   19.463   53.253   16.417   4.7984   1.6626   7.0755   1.1602 -2.277090 2.027397 
1 1 1  -25   10   40 o   5.0428   1.0617   28.977   11.739   37.517   17.078   21.329   16.163   5.6749   1.4869   4.4107   1.5159 1.264222 2.123356 
1 1 1  -25   10   41 o   7.0179   0.9589   58.141   12.213   63.242   14.961   47.949   21.145   7.7352   0.9671   6.3007   1.6562 1.434416 1.917876 
1 1 1  -25   10   42 o   9.0582   0.9354   97.552   15.083  109.549   18.938   76.739   24.943   10.157   0.9322   7.9592   1.6220 2.198009 1.870796 
1 1 1  -25   10   43 o   5.2000   1.0577   27.493   12.287   11.819   15.275   56.222   20.680   3.6268   1.4299   6.7732   1.5589 -3.146437 2.115400 
1 1 1  -25   10   44 o   4.0716   1.0884   16.983   12.101   10.578   15.642   26.530   19.097   3.5260   1.4277   4.6172   1.6431 -1.091214 2.176752 
1 1 1  -25   11    1 o   19.274   0.5231  372.756   20.121  340.057   27.999  407.675   28.934   18.398   0.7609   20.149   0.7180 -1.751402 1.046202 
1 1 1  -25   11    2 o   10.776   0.6248  117.153   13.429  122.359   18.602  111.487   19.405   11.030   0.8433   10.522   0.9221 0.5073318 1.249558 
1 1 1  -25   11    3 o   22.420   0.5182  504.848   23.236  501.708   32.630  508.077   33.095   22.350   0.7300   22.491   0.7357 -0.1406288 1.036433 
1 1 1  -25   11    4 o   9.9595   0.6425   99.755   12.789   96.944   17.693  102.830   18.506   9.8133   0.9015   10.106   0.9156 -0.2924833 1.284922 
1 1 1  -25   11    5 o   4.7425   0.9834   23.036   10.396   31.726   14.327   13.372   15.109   5.4856   1.3215   3.9993   1.4566 1.486261 1.966735 
1 1 1  -25   11    6 o   34.321   0.5583  1183.95   38.321  1195.82   54.191  1172.07   54.196   34.494   0.7855   34.148   0.7935 0.3459320 1.116570 
1 1 1  -25   11    7 o   10.689   0.6837  117.690   14.167  102.982   22.149  127.872   18.429   10.100   1.0966   11.278   0.8170 -1.178453 1.367467 
1 1 1  -25   11    8 o   30.528   0.5406  935.616   32.993  971.500   47.280  901.555   46.063   31.099   0.7602   29.957   0.7688 1.141947 1.081178 
1 1 1  -25   11    9 o   38.873   0.5873  1519.15   45.621  1602.20   64.976  1438.40   64.068   39.925   0.8137   37.821   0.8470 2.103954 1.174534 
1 1 1  -25   11   10 o   4.9302   1.0539   27.009   12.578  -6.4655   25.521   37.750   14.456   3.8606   1.7005   5.9998   1.2455 -2.139191 2.107808 
1 1 1  -25   11   11 o   11.864   0.7389  144.898   15.714  135.291   29.216  148.809   18.639   11.558   1.2639   12.170   0.7658 -0.6124640 1.477815 
1 1 1  -25   11   12 o   17.830   0.6315  323.247   20.741  311.826   37.159  328.416   24.998   17.574   1.0572   18.085   0.6911 -0.5107841 1.263042 
1 1 1  -25   11   13 o   15.195   0.6529  240.712   18.221  211.704   31.962  254.680   22.178   14.468   1.1046   15.923   0.6964 -1.454844 1.305818 
1 1 1  -25   11   14 o   16.574   0.6224  278.709   19.381  271.196   33.547  282.472   23.745   16.383   1.0239   16.765   0.7082 -0.3822842 1.244893 
1 1 1  -25   11   15 o   14.136   0.6421  202.512   17.044  198.472   29.587  204.519   20.852   14.009   1.0560   14.263   0.7310 -0.2532406 1.284290 
1 1 1  -25   11   16 o   10.867   0.7665  129.103   14.996   94.675   25.625  147.035   18.493   9.6434   1.3286   12.090   0.7648 -2.446255 1.533032 
1 1 1  -25   11   17 f   24.754   0.4966  615.998   24.579  632.561   34.814  599.539   34.705   25.087   0.6939   24.421   0.7106 0.6665878 0.9931462 
1 1 1  -25   11   18 o   7.8178   0.8126   66.033   11.641   41.838   16.852   88.112   16.098   6.2862   1.3784   9.3494   0.8609 -3.063217 1.625144 
1 1 1  -25   11   19 o   27.712   0.5037  772.430   27.908  791.099   39.366  753.567   39.571   28.051   0.7017   27.373   0.7228 0.6779995 1.007387 
1 1 1  -25   11   20 o   6.8819   0.8003   48.764   10.643   58.845   15.432   39.620   14.698   7.6277   1.0116   6.1361   1.2403 1.491636 1.600510 
1 1 1  -25   11   21 o   30.167   0.5061  915.504   30.528  928.030   43.012  902.788   43.337   30.377   0.7080   29.957   0.7233 0.4196835 1.012127 
1 1 1  -25   11   22 o   11.986   0.6181  142.223   14.293  155.079   24.004  135.163   17.790   12.386   0.9690   11.586   0.7677 0.7993841 1.236274 
1 1 1  -25   11   23 o   12.722   0.5993  154.101   14.603  195.572   25.507  133.882   17.811   13.915   0.9165   11.530   0.7724 2.385285 1.198608 
1 1 1  -25   11   24 o   5.9653   0.9965   45.904   11.753   10.493   24.140   56.906   13.456   4.4256   1.7800   7.5049   0.8965 -3.079320 1.993050 
1 1 1  -25   11   25 o   5.1462   1.1214   27.310   11.688   24.281   23.560   28.298   13.461   5.1294   1.8251   5.1630   1.3034 -0.3365946E-01 2.242741 
1 1 1  -25   11   26 o   30.803   0.6131  938.836   36.071  1025.01   61.987  894.715   44.355   31.808   0.9744   29.798   0.7443 2.009865 1.226118 
1 1 1  -25   11   27 o   18.851   0.6057  360.590   21.444  363.036   26.220  355.649   37.263   18.985   0.6906   18.718   0.9954 0.2666836 1.211459 
1 1 1  -25   11   28 o   12.426   0.6703  158.151   16.002  162.483   20.182  150.817   26.260   12.683   0.7956   12.169   1.0789 0.5143385 1.340566 
1 1 1  -25   11   29 o   6.9022   0.9724   52.552   12.687   60.228   16.220   40.452   20.365   7.6886   1.0548   6.1157   1.6339 1.572863 1.944772 
1 1 1  -25   11   30 o   30.104   0.6453  930.996   36.096  950.957   43.902  889.349   63.413   30.695   0.7151   29.513   1.0743 1.181784 1.290578 
1 1 1  -25   11   31 o   7.0257   0.8093   51.100   10.859   67.736   16.130   37.308   14.686   8.1487   0.9897   5.9027   1.2808 2.245970 1.618663 
1 1 1  -25   11   32 o   13.760   0.5340  191.313   14.674  203.032   21.460  181.023   20.109   14.154   0.7581   13.366   0.7523 0.7877855 1.068008 
1 1 1  -25   11   33 o   16.470   0.5121  274.454   16.726  324.952   24.293  228.938   23.063   17.922   0.6777   15.019   0.7678 2.903523 1.024154 
1 1 1  -25   11   34 o   14.862   0.7121  227.543   21.120  244.105   29.828  210.891   29.909   15.422   0.9671   14.303   1.0456 1.118520 1.424231 
1 1 1  -25   11   35 o   10.658   0.8009  117.291   17.003  105.288   22.969  131.840   25.288   10.055   1.1421   11.260   1.1229 -1.204135 1.601710 
1 1 1  -25   11   36 o   4.3222   1.1084   15.568   12.152   9.1991   15.201   26.846   20.228   3.6231   1.4271   5.0214   1.6962 -1.398297 2.216700 
1 1 1  -25   11   37 o   9.0597   0.7945   79.770   13.837   58.067   17.218  119.342   23.251   7.4329   1.1583   10.686   1.0879 -3.253602 1.589022 
1 1 1  -25   11   38 o   3.4149   1.0368   1.8332   12.775   5.4948   16.969  -2.9561   19.407   3.5089   1.4607   3.3209   1.4718 0.1879966 2.073574 
1 1 1  -25   11   39 o   5.3647   1.0927   33.714   13.931   50.996   18.610   11.689   21.010   6.6847   1.4349   4.0447   1.6484 2.640006 2.185423 
1 1 1  -25   11   40 o   5.5067   1.0830   37.211   13.545   51.288   17.643   17.008   21.136   6.7170   1.3600   4.2964   1.6858 2.420572 2.166011 
1 1 1  -25   11   41 o   7.0655   1.0056   57.812   13.692   60.487   17.836   53.973   21.368   7.4392   1.1988   6.6919   1.6150 0.7472472 2.011281 
1 1 1  -25   11   42 o   10.443   0.7553  116.586   15.143  111.880   18.815  125.242   25.515   10.257   0.9171   10.629   1.2003 -0.3717499 1.510567 
1 1 1  -25   11   43 o   8.2959   0.7682   76.230   12.636   83.641   17.486   68.131   18.279   8.7815   0.9956   7.8102   1.1702 0.9713206 1.536437 
1 1 1  -25   12    1 o   14.109   0.5619  199.980   15.851  195.368   22.154  204.818   22.690   13.943   0.7945   14.276   0.7947 -0.3331995 1.123717 
1 1 1  -25   12    2 o   21.309   0.5196  455.960   22.143  454.490   31.089  457.474   31.545   21.274   0.7307   21.343   0.7390 -0.6871796E-01 1.039230 
1 1 1  -25   12    3 o   6.4000   0.8907   42.369   11.167   48.655   15.873   36.209   15.713   6.9401   1.1436   5.8600   1.3659 1.080064 1.781439 
1 1 1  -25   12    4 o   21.663   0.5142  471.530   22.258  493.881   31.443  449.079   31.513   22.180   0.7088   21.146   0.7451 1.034281 1.028419 
1 1 1  -25   12    5 o   6.2452   1.0531   36.068   12.575   60.748   22.409   24.724   15.193   7.5952   1.5281   4.8952   1.4494 2.700002 2.106144 
1 1 1  -25   12    6 f   18.177   0.6666  334.123   22.152  329.190   40.433  336.238   26.479   18.055   1.1197   18.299   0.7235 -0.2442188 1.333116 
1 1 1  -25   12    7 o   21.614   0.6442  470.192   25.756  470.450   46.234  470.076   31.014   21.592   1.0706   21.637   0.7167 -0.4534721E-01 1.288381 
1 1 1  -25   12    8 o   23.968   0.6428  579.156   28.548  576.102   51.004  580.549   34.451   23.892   1.0674   24.044   0.7164 -0.1527691 1.285514 
1 1 1  -25   12    9 o   29.189   0.6440  838.006   35.290  915.704   62.882  802.282   42.638   30.121   1.0438   28.256   0.7545 1.865154 1.287936 
1 1 1  -25   12   10 o   6.7610   1.1435   46.377   13.385   51.760   28.102   44.797   15.223   6.9717   1.9429   6.5504   1.2065 0.4212708 2.287005 
1 1 1  -25   12   11 o   25.905   0.6306  665.993   30.564  704.972   54.449  648.060   36.931   26.418   1.0305   25.393   0.7272 1.024662 1.261281 
1 1 1  -25   12   12 o   12.536   0.6725  157.704   15.689  160.973   27.981  156.205   18.948   12.610   1.1094   12.462   0.7602 0.1480761 1.344914 
1 1 1  -25   12   13 o   3.8347   0.9926   11.487   9.8630   16.335   15.431   8.1385   12.825   4.2277   1.4796   3.4418   1.3235 0.7858124 1.985101 
1 1 1  -25   12   14 o   17.930   0.4985  322.926   17.871  332.472   25.605  313.859   24.955   18.188   0.7039   17.671   0.7061 0.5167007 0.9970144 
1 1 1  -25   12   15 o   13.188   0.5542  174.843   14.594  189.321   20.991  161.295   20.305   13.718   0.7651   12.658   0.8021 1.059772 1.108468 
1 1 1  -25   12   16 o   10.655   0.5985  114.643   12.702  111.305   18.672  117.518   17.330   10.506   0.8887   10.804   0.8021 -0.2976122 1.197088 
1 1 1  -25   12   17 o   8.9489   0.6740   81.351   11.990   74.111   17.382   87.924   16.561   8.5609   1.0152   9.3369   0.8869 -0.7760143 1.348010 
1 1 1  -25   12   18 o   10.200   0.6193  104.879   12.631  107.030   18.069  102.823   17.663   10.302   0.8769   10.098   0.8746 0.2042770 1.238543 
1 1 1  -25   12   19 o   23.251   0.4913  543.912   22.813  509.310   32.197  578.792   32.327   22.504   0.7154   23.997   0.6735 -1.493696 0.9825625 
1 1 1  -25   12   20 o   21.653   0.4858  471.385   21.036  472.268   29.580  470.482   29.922   21.674   0.6824   21.632   0.6916 0.4259491E-01 0.9715912 
1 1 1  -25   12   21 o   23.219   0.5804  547.778   25.556  528.946   43.313  557.835   31.653   22.880   0.9465   23.557   0.6718 -0.6767292 1.160720 
1 1 1  -25   12   22 o   10.707   0.6811  116.249   13.869  114.838   23.507  117.003   17.178   10.639   1.1048   10.776   0.7971 -0.1370335 1.362275 
1 1 1  -25   12   23 o   6.4519   0.9930   40.633   11.879   57.056   21.127   33.040   14.365   7.3253   1.4927   5.5785   1.3099 1.746758 1.985963 
1 1 1  -25   12   24 o   17.867   0.5879  311.658   19.864  354.190   35.160  291.720   24.073   18.711   0.9396   17.023   0.7071 1.687235 1.175898 
1 1 1  -25   12   25 o   17.421   0.6031  297.555   19.535  330.795   35.577  283.206   23.374   18.068   0.9845   16.773   0.6968 1.295290 1.206131 
1 1 1  -25   12   26 o   8.5638   0.8187   73.093   13.524   68.641   16.802   81.283   22.790   8.2207   1.0219   8.9069   1.2793 -0.6861839 1.637403 
1 1 1  -25   12   27 o   27.764   0.6279  782.585   32.505  786.536   39.473  774.260   57.295   27.936   0.7065   27.593   1.0382 0.3430347 1.255791 
1 1 1  -25   12   28 f   10.335   0.7364  109.801   14.457  112.331   17.972  105.163   24.334   10.535   0.8530   10.134   1.2006 0.4008970 1.472738 
1 1 1  -25   12   29 o   6.1463   1.0584   39.510   12.669   34.267   16.168   47.850   20.392   5.6444   1.4304   6.6483   1.5604 -1.003814 2.116808 
1 1 1  -25   12   30 o   12.117   0.5459  148.166   13.197  153.503   19.484  143.642   17.937   12.314   0.7911   11.919   0.7525 0.3952093 1.091807 
1 1 1  -25   12   31 o   19.564   0.4861  387.153   19.007  374.471   27.087  399.454   26.677   19.243   0.7038   19.885   0.6708 -0.6416931 0.9722476 
1 1 1  -25   12   32 o   8.9666   0.7070   82.537   12.652   85.473   17.550   79.361   18.256   9.1414   0.9599   8.7918   1.0383 0.3495436 1.414022 
1 1 1  -25   12   33 o   5.4209   1.0214   31.987   11.399   25.594   15.929   38.697   16.320   4.8860   1.4926   5.9558   1.3946 -1.069814 2.042742 
1 1 1  -25   12   34 o   13.923   0.6458  201.685   17.276  210.218   21.902  187.630   28.107   14.371   0.7620   13.475   1.0430 0.8966722 1.291662 
1 1 1  -25   12   35 o   3.1663   0.8730  -3.5909   10.879   17.997   13.250 -48.2499   19.058   4.1693   1.3720   2.1633   1.0799 2.006027 1.746005 
1 1 1  -25   12   36 o   5.5039   1.0804   33.965   12.175   34.662   15.665   32.902   19.349   5.5868   1.4037   5.4210   1.6426 0.1657896 2.160719 
1 1 1  -25   12   37 o   8.8218   0.7788   78.813   13.389   69.713   16.798   94.666   22.171   8.1752   1.0274   9.4685   1.1708 -1.293229 1.557650 
1 1 1  -25   12   38 o   6.8714   1.0846   53.447   14.385   49.453   18.836   59.039   22.284   6.5954   1.4660   7.1474   1.5989 -0.5520205 2.169228 
1 1 1  -25   12   39 o   3.5973   1.0644   6.1029   12.801   2.5932   17.148   10.520   19.237   3.3286   1.4304   3.8661   1.5766 -0.5374458 2.128820 
1 1 1  -25   12   40 o   3.7246   1.0241   9.5977   11.501   21.040   16.912  -0.2461   15.687   4.3870   1.5479   3.0622   1.3414 1.324759 2.048220 
1 1 1  -25   12   41 o   3.8792   1.1471   8.0865   12.976   20.458   26.460   4.1688   14.890   4.5720   1.8549   3.1865   1.3499 1.385524 2.294109 
1 1 1  -25   12   42 o   5.8784   0.9518   40.199   11.628   23.554   16.020   58.735   16.905   4.4690   1.5095   7.2878   1.1598 -2.818739 1.903641 
1 1 1  -25   12   43 o   9.1207   0.6906   90.183   12.544   79.644   17.333  101.772   18.177   8.5328   1.0157   9.7085   0.9361 -1.175694 1.381258 
1 1 1  -25   13    1 o   14.531   0.6818  206.114   18.636  233.244   33.310  193.754   22.484   15.185   1.0968   13.876   0.8102 1.309262 1.363550 
1 1 1  -25   13    2 o   20.689   0.6524  437.508   25.232  413.973   43.757  449.232   30.884   20.236   1.0812   21.143   0.7304 -0.9062901 1.304738 
1 1 1  -25   13    3 o   16.828   0.6499  281.284   20.686  298.002   36.074  273.095   25.249   17.176   1.0501   16.481   0.7660 0.6946697 1.299820 
1 1 1  -25   13    4 o   12.381   0.7365  159.432   16.866  142.118   29.318  167.995   20.619   11.838   1.2382   12.924   0.7977 -1.085237 1.472951 
1 1 1  -25   13    5 o   14.559   0.7080  224.113   18.743  188.019   32.969  241.349   22.783   13.620   1.2103   15.497   0.7351 -1.876471 1.416021 
1 1 1  -25   13    6 o   7.6228   1.0759   62.996   14.062   55.126   27.683   65.733   16.325   7.1764   1.8992   8.0691   1.0116 -0.8926325 2.151792 
1 1 1  -25   13    7 o   7.0398   1.1098   45.906   13.525   68.279   27.957   39.070   15.454   7.9914   1.7933   6.0882   1.3081 1.903211 2.219696 
1 1 1  -25   13    8 o   3.8975   1.0225   12.080   10.764   4.6129   17.548   16.583   13.628   3.6413   1.4978   4.1537   1.3923 -0.5123687 2.044968 
1 1 1  -25   13    9 o   7.3079   0.8668   52.650   12.101   73.299   19.336   39.359   15.514   8.5068   1.1365   6.1089   1.3091 2.397898 1.733641 
1 1 1  -25   13   10 o   16.745   0.5320  281.798   17.744  284.241   26.363  279.776   23.993   16.807   0.7843   16.683   0.7191 0.1243362 1.064020 
1 1 1  -25   13   11 o   13.598   0.5656  186.466   15.229  183.518   23.134  188.721   20.230   13.497   0.8570   13.700   0.7383 -0.2030210 1.131214 
1 1 1  -25   13   12 o   10.027   0.6368  102.724   12.581   91.101   18.787  112.174   16.939   9.4973   0.9891   10.557   0.8023 -1.059216 1.273557 
1 1 1  -25   13   13 o   9.7946   0.6385   96.797   12.428   96.270   18.627   97.219   16.684   9.7658   0.9537   9.8233   0.8492 -0.5752563E-01 1.276972 
1 1 1  -25   13   14 o   14.115   0.5286  200.066   14.901  206.550   21.766  194.348   20.441   14.328   0.7596   13.901   0.7352 0.4270039 1.057133 
1 1 1  -25   13   15 f   10.025   0.6393  101.288   12.713  119.527   18.430   84.730   17.560   10.891   0.8461   9.1594   0.9586 1.731266 1.278621 
1 1 1  -25   13   16 o   9.6514   0.6396   93.866   12.337   97.455   17.845   90.580   17.075   9.8276   0.9079   9.4753   0.9010 0.3523464 1.279111 
1 1 1  -25   13   17 f   13.163   0.5394  174.408   14.193  181.912   20.143  167.009   20.001   13.446   0.7491   12.880   0.7764 0.5654936 1.078862 
1 1 1  -25   13   18 o   36.912   0.5565  1371.93   41.078  1369.18   57.781  1374.73   58.411   36.875   0.7835   36.948   0.7905 -0.7232285E-01 1.112936 
1 1 1  -25   13   19 o   19.128   0.4919  367.904   18.814  378.391   26.685  357.540   26.530   19.400   0.6878   18.855   0.7035 0.5444412 0.9838396 
1 1 1  -25   13   20 o   21.183   0.5819  438.787   23.544  497.186   40.766  409.558   28.841   22.189   0.9186   20.178   0.7147 2.011257 1.163887 
1 1 1  -25   13   21 o   4.6688   1.0578   22.467   11.431   12.437   19.242   27.936   14.210   4.2004   1.6195   5.1372   1.3612 -0.9367909 2.115582 
1 1 1  -25   13   22 o   30.442   0.6106  926.940   35.584  965.390   60.229  906.323   44.104   30.882   0.9751   30.001   0.7350 0.8811817 1.221150 
1 1 1  -25   13   23 o   3.7100   1.0257   8.3329   10.469   11.942   18.339   6.5878   12.751   4.1029   1.5813   3.3172   1.3069 0.7856367 2.051447 
1 1 1  -25   13   24 o   17.116   0.5938  289.140   19.066  314.935   33.993  277.301   23.029   17.635   0.9638   16.598   0.6937 1.037025 1.187511 
1 1 1  -25   13   25 o   8.0938   1.0939   69.491   16.878   72.441   26.118   67.377   22.115   8.2138   1.6472   7.9738   1.4397 0.2399607 2.187711 
1 1 1  -25   13   26 o   4.1941   1.0888   14.483   11.726   12.156   14.949   18.207   18.906   3.8722   1.4421   4.5161   1.6317 -0.6439021 2.177629 
1 1 1  -25   13   27 o   35.058   0.6863  1262.09   44.659  1287.20   54.246  1209.27   78.675   35.709   0.7596   34.407   1.1433 1.301830 1.372620 
1 1 1  -25   13   28 o   28.571   0.6363  802.529   33.559  764.338   39.928  894.427   61.937   27.519   0.7255   29.622   1.0455 -2.103251 1.272508 
1 1 1  -25   13   29 o   39.032   0.7101  1528.23   51.637  1486.31   62.192  1621.28   92.651   38.312   0.8117   39.751   1.1654 -1.439674 1.420174 
1 1 1  -25   13   30 o   18.312   0.5131  339.144   18.783  336.357   26.112  342.132   27.040   18.237   0.7159   18.388   0.7353 -0.1502438 1.026225 
1 1 1  -25   13   31 o   10.641   0.7111  114.858   14.515  111.984   18.036  120.142   24.455   10.488   0.8598   10.794   1.1328 -0.3054953 1.422146 
1 1 1  -25   13   32 o   4.4300   1.0430   19.399   12.073   30.472   15.185   0.3713   19.906   5.2905   1.4097   3.5694   1.5376 1.721051 2.086019 
1 1 1  -25   13   33 o   8.3658   0.9521   82.393   13.898   98.871   17.415   53.489   23.065   9.8298   0.8858   6.9019   1.6855 2.927863 1.904104 
1 1 1  -25   13   34 f   12.175   0.6899  155.494   15.873  161.892   19.743  143.799   26.694   12.600   0.7834   11.751   1.1359 0.8494072 1.379841 
1 1 1  -25   13   35 o   26.427   0.6257  725.861   31.061  743.440   38.211  691.624   53.327   27.031   0.7068   25.822   1.0326 1.209139 1.251326 
1 1 1  -25   13   36 o   9.7261   0.7914  100.289   14.549  102.823   18.038   95.570   24.614   9.9827   0.9035   9.4694   1.2996 0.5133009 1.582826 
1 1 1  -25   13   37 o   12.935   0.7041  185.162   16.358  203.321   19.919  147.543   28.670   14.104   0.7061   11.766   1.2183 2.338153 1.408187 
1 1 1  -25   13   38 o   6.2473   1.0114   49.348   12.484   60.232   15.258   27.309   21.712   7.5551   1.0098   4.9395   1.7526 2.615693 2.022737 
1 1 1  -25   13   39 o   5.0870   1.0626   30.537   12.208   18.317   18.304   40.328   16.385   4.2594   1.5939   5.9146   1.4058 -1.655166 2.125265 
1 1 1  -25   13   40 o   6.6473   1.1452   56.699   14.415   42.017   28.355   61.815   16.739   5.7291   2.0056   7.5655   1.1063 -1.836443 2.290445 
1 1 1  -25   13   41 o   12.245   0.7632  151.758   17.461  196.993   32.252  133.001   20.768   13.317   1.2110   11.174   0.9294 2.143068 1.526476 
1 1 1  -25   13   42 o   7.4712   0.8600   65.482   11.994   82.075   16.451   46.657   17.522   8.7345   0.9417   6.2079   1.4393 2.526574 1.720027 
1 1 1  -25   14    1 o   20.870   0.6427  440.087   25.200  436.579   43.833  441.819   30.798   20.778   1.0548   20.962   0.7346 -0.1845798 1.285420 
1 1 1  -25   14    2 o   25.908   0.6738  697.412   32.399  621.113   55.956  735.892   39.738   24.763   1.1298   27.054   0.7344 -2.290842 1.347563 
1 1 1  -25   14    3 o   38.157   0.5892  1466.39   44.961  1484.76   63.349  1447.75   63.823   38.401   0.8248   37.914   0.8417 0.4869576 1.178470 
1 1 1  -25   14    4 o   10.413   0.6176  109.274   12.859  112.090   18.215  106.476   18.157   10.548   0.8635   10.278   0.8833 0.2693167 1.235191 
1 1 1  -25   14    5 o   16.619   0.5435  277.692   18.026  280.151   26.445  275.558   24.636   16.685   0.7925   16.554   0.7441 0.1311607 1.087072 
1 1 1  -25   14    6 o   40.779   0.6056  1675.15   49.381  1729.59   70.175  1621.75   69.501   41.438   0.8467   40.119   0.8662 1.319317 1.211294 
1 1 1  -25   14    7 o   13.615   0.5866  186.821   15.816  185.520   24.074  187.808   20.978   13.567   0.8872   13.664   0.7677 -0.9698009E-01 1.173244 
1 1 1  -25   14    8 o   26.496   0.5245  704.965   27.769  748.649   40.059  664.557   38.528   27.287   0.7340   25.706   0.7494 1.581097 1.049011 
1 1 1  -25   14    9 o   13.867   0.5741  192.783   15.770  199.361   24.203  187.930   20.788   14.066   0.8603   13.668   0.7604 0.3979750 1.148240 
1 1 1  -25   14   10 o   16.994   0.5273  289.563   17.862  300.688   26.560  280.377   24.134   17.288   0.7682   16.699   0.7226 0.5882587 1.054650 
1 1 1  -25   14   11 o   12.125   0.6018  150.469   14.269  135.331   21.973  161.508   18.764   11.578   0.9489   12.672   0.7404 -1.093619 1.203521 
1 1 1  -25   14   12 o   18.754   0.5039  353.710   18.882  351.261   27.267  355.967   26.173   18.689   0.7295   18.818   0.6954 -0.1296310 1.007850 
1 1 1  -25   14   13 o   7.5323   0.7450   56.841   11.144   62.226   17.030   52.808   14.738   7.8383   1.0863   7.2263   1.0197 0.6120081 1.489953 
1 1 1  -25   14   14 o   19.283   0.4952  373.887   19.086  372.672   27.473  375.021   26.535   19.251   0.7136   19.316   0.6869 -0.6450653E-01 0.9904354 
1 1 1  -25   14   15 o   7.9304   0.9578   70.840   13.630   83.946   17.193   48.664   22.364   9.1175   0.9428   6.7433   1.6676 2.374255 1.915640 
1 1 1  -25   14   16 o   15.984   0.6906  264.890   19.823  274.182   23.600  242.621   36.533   16.511   0.7147   15.456   1.1818 1.055349 1.381122 
1 1 1  -25   14   17 o   17.196   0.6686  300.179   20.692  302.148   24.474  295.244   38.744   17.333   0.7060   17.058   1.1357 0.2753143 1.337208 
1 1 1  -25   14   18 o   9.1262   0.6568   84.052   11.958   92.484   17.189   76.144   16.647   9.5724   0.8979   8.6800   0.9589 0.8923359 1.313651 
1 1 1  -25   14   19 f   33.802   0.5363  1150.39   36.251  1156.54   50.903  1144.07   51.639   33.896   0.7509   33.708   0.7660 0.1876678 1.072628 
1 1 1  -25   14   20 o   13.635   0.6547  185.395   16.848  195.304   29.464  180.581   20.538   13.880   1.0614   13.390   0.7669 0.4897690 1.309482 
1 1 1  -25   14   21 o   23.543   0.5810  556.947   26.268  567.115   43.916  551.282   32.779   23.682   0.9272   23.405   0.7003 0.2771626 1.161919 
1 1 1  -25   14   22 o   32.751   0.6336  1088.60   39.596  1068.45   66.508  1099.67   49.282   32.462   1.0244   33.040   0.7458 -0.5777397 1.267132 
1 1 1  -25   14   23 o   18.793   0.5736  352.966   20.535  367.543   35.133  345.401   25.308   19.060   0.9216   18.526   0.6831 0.5347500 1.147156 
1 1 1  -25   14   24 o   15.246   0.6722  242.549   19.097  215.366   32.687  256.635   23.530   14.538   1.1242   15.955   0.7374 -1.416754 1.344449 
1 1 1  -25   14   25 o   8.0362   1.0420   58.219   14.179   49.684   16.016   89.152   30.491   6.9771   1.1477   9.0952   1.7396 -2.118164 2.084096 
1 1 1  -25   14   26 o   5.2079   1.2446   25.214   13.557   23.693   15.403   30.443   28.562   4.7737   1.4694   5.6421   2.0093 -0.8683224 2.489262 
1 1 1  -25   14   27 o   16.737   0.7182  282.652   24.040  282.652   24.040   0.0000   0.0000   16.737   0.7182  ?   ?       ?      ? 
1 1 1  -25   14   28 o   31.292   0.7320  989.102   45.808  989.102   45.808   0.0000   0.0000   31.292   0.7320  ?   ?       ?      ? 
1 1 1  -25   14   29 o   13.076   0.6720  181.141   16.652  201.019   21.226  149.330   26.851   14.092   0.7531   12.059   1.1133 2.032468 1.344098 
1 1 1  -25   14   30 o   9.8804   0.7476   98.938   14.366   94.863   18.143  105.786   23.522   9.6380   0.9412   10.123   1.1618 -0.4848289 1.495248 
1 1 1  -25   14   31 o   12.786   0.6530  163.591   16.125  154.347   20.088  180.341   27.040   12.319   0.8153   13.253   1.0201 -0.9341555 1.305922 
1 1 1  -25   14   32 o   3.9511   1.0838   11.870   11.991   12.657   15.121   10.536   19.680   3.8673   1.4484   4.0349   1.6127 -0.1675284 2.167664 
1 1 1  -25   14   33 o   12.030   0.5815  147.753   13.984  141.361   19.570  154.423   19.991   11.761   0.8320   12.299   0.8127 -0.5374146 1.163038 
1 1 1  -25   14   34 o   8.1280   0.7525   68.295   12.204   63.887   16.590   73.494   18.016   7.8454   1.0573   8.4106   1.0710 -0.5651932 1.505016 
1 1 1  -25   14   35 o   3.6633   1.0430   8.2756   11.867   13.348   14.812  -0.8140   19.829   3.8621   1.4361   3.4646   1.5131 0.3975363 2.086073 
1 1 1  -25   14   36 o   5.2018   1.1164   30.796   12.422   32.703   15.339   27.164   21.172   5.3979   1.4066   5.0057   1.7341 0.3922186 2.232870 
1 1 1  -25   14   37 o   8.5067   0.9455   87.883   13.559  101.190   16.481   60.020   23.848   9.8873   0.8335   7.1262   1.6975 2.761171 1.891086 
1 1 1  -25   14   38 o   14.334   0.6708  226.008   17.419  243.658   21.202  189.350   30.554   15.402   0.6883   13.266   1.1517 2.136348 1.341654 
1 1 1  -25   14   39 o   10.562   0.7056  116.706   14.663  128.139   23.291  109.201   18.871   10.942   1.0643   10.182   0.9267 0.7597818 1.411171 
1 1 1  -25   14   40 o   4.0694   1.1189   16.328   13.276   3.1258   24.400   21.880   15.823   3.7667   1.6607   4.3720   1.5000 -0.6052675 2.237871 
1 1 1  -25   14   41 o   10.145   0.8809  113.480   15.967  120.497   30.343  110.793   18.777   10.105   1.5014   10.186   0.9217 -0.8112335E-01 1.761797 
1 1 1  -25   14   42 o   7.5538   1.1135   75.978   14.724   59.330   28.281   82.168   17.245   6.4266   1.9931   8.6809   0.9933 -2.254346 2.226913 
1 1 1  -25   15    1 o   20.335   0.5371  415.839   21.822  420.716   31.644  411.415   30.134   20.447   0.7738   20.224   0.7450 0.2226086 1.074159 
1 1 1  -25   15    2 o   12.112   0.6066  147.779   14.682  148.965   21.232  146.693   20.324   12.156   0.8733   12.067   0.8421 0.8971977E-01 1.213200 
1 1 1  -25   15    3 o   17.382   0.5312  303.934   18.391  268.921   25.643  341.023   26.391   16.346   0.7844   18.417   0.7165 -2.071136 1.062348 
1 1 1  -25   15    4 o   22.170   0.5122  494.369   22.703  505.698   31.948  482.812   32.268   22.428   0.7122   21.911   0.7364 0.5173569 1.024440 
1 1 1  -25   15    5 o   16.453   0.5541  272.546   18.144  271.219   26.983  273.642   24.514   16.411   0.8221   16.494   0.7431 -0.8376694E-01 1.108172 
1 1 1  -25   15    6 o   28.944   0.5400  842.049   31.238  888.821   44.907  798.198   43.483   29.724   0.7554   28.164   0.7719 1.559765 1.080068 
1 1 1  -25   15    7 o   32.746   0.5534  1079.00   36.238  1105.92   51.636  1052.88   50.869   33.149   0.7788   32.342   0.7864 0.8068428 1.106816 
1 1 1  -25   15    8 o   8.7676   0.7438   76.155   12.807   86.221   20.570   69.784   16.366   9.2245   1.1150   8.3107   0.9846 0.9137230 1.487512 
1 1 1  -25   15    9 o   15.085   0.5593  227.557   16.719  240.008   25.699  218.419   22.015   15.435   0.8325   14.735   0.7470 0.6998768 1.118529 
1 1 1  -25   15   10 o   18.324   0.5156  335.034   18.820  374.971   28.058  302.366   25.376   19.309   0.7266   17.338   0.7318 1.970558 1.031214 
1 1 1  -25   15   11 f   12.127   0.5917  146.521   14.235  160.995   21.883  135.903   18.743   12.637   0.8659   11.616   0.8068 1.020196 1.183461 
1 1 1  -25   15   12 o   16.083   0.5207  260.373   16.702  257.832   24.501  262.580   22.828   16.006   0.7654   16.160   0.7063 -0.1543922 1.041485 
1 1 1  -25   15   13 o   15.960   0.5144  255.884   16.402  263.002   23.853  249.499   22.592   16.169   0.7376   15.751   0.7172 0.4179678 1.028788 
1 1 1  -25   15   14 o   15.456   0.5136  240.497   15.847  236.424   22.985  244.187   21.880   15.328   0.7498   15.583   0.7020 -0.2556171 1.027115 
1 1 1  -25   15   15 o   8.3393   0.6835   70.260   11.344   70.513   16.917   70.054   15.291   8.3486   1.0132   8.3301   0.9178 0.1854992E-01 1.367053 
1 1 1  -25   15   16 f   14.766   0.5259  219.250   15.525  225.307   22.350  213.602   21.582   14.962   0.7469   14.569   0.7407 0.3930922 1.051858 
1 1 1  -25   15   17 o   12.079   0.5670  147.006   13.695  150.573   19.420  143.479   19.315   12.226   0.7942   11.933   0.8093 0.2931480 1.133941 
1 1 1  -25   15   18 o   12.600   0.5518  160.069   13.883  171.230   19.679  149.011   19.589   13.041   0.7545   12.160   0.8055 0.8812599 1.103676 
1 1 1  -25   15   19 o   11.861   0.7050  143.154   15.574  140.524   27.453  144.402   18.911   11.753   1.1679   11.969   0.7900 -0.2164469 1.409991 
1 1 1  -25   15   20 o   11.770   0.7089  138.712   15.873  145.762   27.284  135.106   19.515   11.971   1.1396   11.569   0.8434 0.4017258 1.417716 
1 1 1  -25   15   21 o   9.6240   0.7515   95.600   13.992   87.151   22.272  101.109   17.985   9.2465   1.2043   10.002   0.8991 -0.7550373 1.502936 
1 1 1  -25   15   22 o   19.753   0.5925  402.964   22.468  359.136   36.202  430.422   28.655   18.829   0.9613   20.677   0.6929 -1.847845 1.185027 
1 1 1  -25   15   23 o   6.4584   1.1378   44.908   14.528   45.258   22.311   44.650   19.142   6.4692   1.7016   6.4477   1.5108 0.2147865E-01 2.275522 
1 1 1  -25   15   24 o   13.576   0.7665  186.018   20.813  186.018   20.813   0.0000   0.0000   13.576   0.7665  ?   ?       ?      ? 
1 1 1  -25   15   25 o   37.540   0.7848  1423.54   58.919  1423.54   58.919   0.0000   0.0000   37.540   0.7848  ?   ?       ?      ? 
1 1 1  -25   15   26 o   18.268   0.6938  336.544   25.348  336.544   25.348   0.0000   0.0000   18.268   0.6938  ?   ?       ?      ? 
1 1 1  -25   15   27 o   28.584   0.7110  824.835   40.645  824.835   40.645   0.0000   0.0000   28.584   0.7110  ?   ?       ?      ? 
1 1 1  -25   15   28 o   33.531   0.7517  1138.00   50.409  1138.00   50.409   0.0000   0.0000   33.531   0.7517  ?   ?       ?      ? 
1 1 1  -25   15   29 o   21.913   0.5009  486.007   21.941  488.940   30.621  482.912   31.454   21.985   0.6964   21.841   0.7201 0.1445580 1.001729 
1 1 1  -25   15   30 o   6.2736   0.9091   42.631   11.786   15.041   16.284   72.991   17.081   4.1133   1.5100   8.4338   1.0127 -4.320555 1.818130 
1 1 1  -25   15   31 o   9.6836   0.6689   96.072   12.951   94.151   18.038   98.117   18.607   9.5850   0.9410   9.7822   0.9511 -0.1972246 1.337872 
1 1 1  -25   15   32 o   11.630   0.5914  138.541   13.723  146.129   19.155  130.541   19.669   11.969   0.8002   11.292   0.8709 0.6768637 1.182736 
1 1 1  -25   15   33 o   4.6808   0.9978   23.439   10.801   33.618   14.774   11.753   15.831   5.5290   1.3482   3.8326   1.4712 1.696415 1.995525 
1 1 1  -25   15   34 o   14.956   0.5359  228.428   16.009  228.958   22.111  227.846   23.210   14.983   0.7379   14.930   0.7773 0.5244350E-01 1.071766 
1 1 1  -25   15   35 o   5.4678   0.9699   32.964   10.718   25.092   14.621   42.108   15.758   4.7633   1.4244   6.1724   1.3167 -1.409080 1.939759 
1 1 1  -25   15   36 o   8.1026   0.8214   68.204   12.853   63.733   16.001   76.336   21.580   7.7905   1.0269   8.4146   1.2823 -0.6240668 1.642835 
1 1 1  -25   15   37 o   2.6235   0.8558  -7.0652   9.7987  -3.3787   11.551 -16.5242   18.503   2.5077   1.1218   2.7394   1.2928 -0.2317352 1.711689 
1 1 1  -25   15   38 o   5.4153   1.0388   36.826   11.752   43.319   14.132   22.268   21.162   6.2481   1.1740   4.5825   1.7140 1.665591 2.077537 
1 1 1  -25   15   39 o   4.3960   1.1137   20.523   12.381   15.182   16.184   28.060   19.224   3.9286   1.4924   4.8633   1.6535 -0.9346995 2.227410 
1 1 1  -25   15   40 o   4.0203   1.0379   15.313   13.378 -25.7107   26.174   29.819   15.564   3.0619   1.4706   4.9787   1.4650 -1.916781 2.075764 
1 1 1  -25   15   41 o   11.587   0.7679  142.071   16.807  167.923   29.867  130.092   20.331   12.175   1.2266   10.998   0.9243 1.176423 1.535845 
1 1 1  -25   16    1 o   14.816   0.5780  221.607   17.063  214.493   24.986  227.823   23.358   14.587   0.8565   15.044   0.7763 -0.4571877 1.155932 
1 1 1  -25   16    2 o   9.4916   0.7053   90.231   13.316  104.323   19.859   78.718   17.949   10.161   0.9772   8.8224   1.0172 1.338408 1.410581 
1 1 1  -25   16    3 o   29.646   0.5390  884.491   31.960  889.177   45.172  879.794   45.226   29.725   0.7598   29.567   0.7648 0.1584663 1.078087 
1 1 1  -25   16    4 o   9.3724   0.6554   88.733   12.259   81.600   17.241   96.026   17.434   8.9881   0.9591   9.7567   0.8934 -0.7686272 1.310781 
1 1 1  -25   16    5 o   7.9154   0.8656   66.987   12.701   55.448   20.231   74.493   16.317   7.2423   1.4473   8.5886   0.9499 -1.346295 1.731219 
1 1 1  -25   16    6 o   13.101   0.6073  171.790   15.781  182.365   24.185  163.947   20.826   13.445   0.8994   12.758   0.8162 0.6870689 1.214571 
1 1 1  -25   16    7 o   18.537   0.5305  344.801   19.633  361.653   28.799  330.170   26.835   18.957   0.7596   18.116   0.7406 0.8411140 1.060907 
1 1 1  -25   16    8 f   4.8952   1.0643   22.941   11.471   33.636   18.181   15.869   14.784   5.6375   1.5598   4.1529   1.4485 1.484647 2.128648 
1 1 1  -25   16    9 o   5.4945   0.9513   34.500   11.271   12.223   18.672   47.271   14.137   4.1539   1.5970   6.8351   1.0342 -2.681165 1.902610 
1 1 1  -25   16   10 f   22.425   0.5096  504.817   22.833  527.136   33.238  484.875   31.419   22.892   0.7260   21.957   0.7154 0.9349976 1.019255 
1 1 1  -25   16   11 o   7.2804   0.8372   52.171   11.626   72.625   18.647   39.164   14.870   8.4647   1.1015   6.0960   1.2612 2.368739 1.674488 
1 1 1  -25   16   12 o   12.985   0.5495  168.915   14.234  184.092   21.000  156.016   19.361   13.522   0.7765   12.448   0.7776 1.073873 1.098957 
1 1 1  -25   16   13 o   13.216   0.5486  178.375   14.289  152.489   20.961  200.848   19.530   12.298   0.8522   14.134   0.6909 -1.835856 1.097112 
1 1 1  -25   16   14 f   11.415   0.5860  131.219   13.290  132.338   20.007  130.335   17.780   11.453   0.8734   11.376   0.7815 0.7708359E-01 1.171979 
1 1 1  -25   16   15 o   3.4940   0.8833   5.6479   9.6644 -15.5727   14.920   20.988   12.685   2.4921   1.1714   4.4960   1.3225 -2.003874 1.766678 
1 1 1  -25   16   16 o   3.7369   0.9902   8.9401   10.658   18.481   14.825  -1.2652   15.333   4.3540   1.4522   3.1199   1.3467 1.234142 1.980492 
1 1 1  -25   16   17 o   9.3562   0.6718   88.650   12.535   90.314   17.186   86.758   18.323   9.4546   0.9089   9.2579   0.9896 0.1967955 1.343650 
1 1 1  -25   16   18 o   9.5065   0.8437   93.097   15.306   88.406   25.452   95.755   19.158   9.2891   1.3700   9.7239   0.9851 -0.4348307 1.687375 
1 1 1  -25   16   19 o   17.365   0.6732  303.963   23.332  324.489   34.385  286.446   31.764   17.904   0.9602   16.826   0.9439 1.078842 1.346499 
1 1 1  -25   16   20 o   6.9907   1.1209   52.038   15.044   54.063   24.016   50.730   19.301   7.0772   1.7148   6.9041   1.4442 0.1730847 2.241881 
1 1 1  -25   16   21 o   3.9918   1.0739   9.1588   12.593  -2.3543   17.526   21.446   18.106   3.2796   1.4277   4.7040   1.6047 -1.424365 2.147845 
1 1 1  -25   16   22 o   20.134   0.6493  410.774   26.120  434.027   37.103  387.927   36.777   20.705   0.8960   19.563   0.9400 1.142511 1.298590 
1 1 1  -25   16   23 o   16.299   0.9734  269.666   31.733  269.666   31.733   0.0000   0.0000   16.299   0.9734  ?   ?       ?      ? 
1 1 1  -25   16   24 o   3.0828   1.3091   0.8332   14.056   0.8332   14.056   0.0000   0.0000   3.0828   1.3091  ?   ?       ?      ? 
1 1 1  -25   16   25 f   12.594   0.7823  160.343   19.705  160.343   19.705   0.0000   0.0000   12.594   0.7823  ?   ?       ?      ? 
1 1 1  -25   16   26 f   4.8866   1.1331   26.110   13.478   34.643   15.087  -7.6175   29.995   5.6788   1.3484   4.0944   1.8214 1.584349 2.266235 
1 1 1  -25   16   27 o   27.306   0.6377  739.661   31.971  711.865   37.961  807.491   59.300   26.534   0.7153   28.079   1.0560 -1.544981 1.275435 
1 1 1  -25   16   28 o   19.853   0.5008  398.000   19.855  383.671   27.192  414.366   29.060   19.475   0.6981   20.232   0.7182 -0.7572556 1.001577 
1 1 1  -25   16   29 o   16.724   0.5229  282.986   17.470  268.473   24.089  299.088   25.373   16.272   0.7402   17.175   0.7387 -0.9032478 1.045706 
1 1 1  -25   16   30 o   9.4452   0.6588   91.117   12.403   88.503   16.763   94.279   18.437   9.3031   0.9009   9.5872   0.9616 -0.2840490 1.317688 
1 1 1  -25   16   31 o   8.4913   0.7173   74.702   12.125   78.660   16.680   70.267   17.656   8.7461   0.9536   8.2365   1.0718 0.5096035 1.434574 
1 1 1  -25   16   32 o   9.5089   0.6681   92.483   12.665   84.817   17.125  101.738   18.816   9.0772   0.9433   9.9406   0.9464 -0.8633986 1.336221 
1 1 1  -25   16   33 o   11.042   0.6083  125.407   13.395  128.620   18.421  121.801   19.514   11.205   0.8220   10.879   0.8969 0.3257189 1.216557 
1 1 1  -25   16   34 o   18.363   0.5109  343.980   18.755  335.246   26.038  353.399   27.039   18.123   0.7184   18.603   0.7267 -0.4797573 1.021873 
1 1 1  -25   16   35 o   5.4299   0.9990   33.204   10.914   31.947   14.726   34.736   16.257   5.3283   1.3733   5.5315   1.4513 -0.2031889 1.998050 
1 1 1  -25   16   36 o   2.5788   0.8530 -11.2496   10.648  -6.2928   12.965 -21.5246   18.666   2.5362   1.1562   2.6214   1.2544 -0.8517337E-01 1.705992 
1 1 1  -25   16   37 o   4.0896   1.0228   17.914   10.671   22.384   13.033   8.8236   18.585   4.4500   1.3481   3.7292   1.5385 0.7207754 2.045561 
1 1 1  -25   16   38 o   3.3871   0.9975   6.6819   10.857   9.4422   13.042   0.4514   19.594   3.3871   1.3256   3.3870   1.4910 0.1230240E-03 1.995094 
1 1 1  -25   16   39 o   8.9455   0.9435   97.710   14.900  117.016   19.085   67.574   23.844   10.496   0.9092   7.3954   1.6536 3.100203 1.887039 
1 1 1  -25   16   40 o   3.6120   1.0939  -4.8569   13.078   29.177   25.724 -16.7184   15.186   4.8637   1.8733   2.3604   1.1301 2.503253 2.187720 
1 1 1  -25   17    1 o   16.033   0.5631  259.488   17.994  250.495   26.302  267.401   24.670   15.765   0.8342   16.300   0.7568 -0.5345554 1.126285 
1 1 1  -25   17    2 o   28.107   0.5400  794.941   30.341  831.826   43.318  759.419   42.510   28.750   0.7534   27.465   0.7739 1.284580 1.080022 
1 1 1  -25   17    3 o   10.039   0.6378  101.694   12.804  101.868   18.247  101.525   17.971   10.047   0.9081   10.031   0.8958 0.1564217E-01 1.275577 
1 1 1  -25   17    4 o   30.664   0.5416  946.359   33.211  925.672   46.742  967.448   47.195   30.324   0.7707   31.003   0.7611 -0.6792583 1.083200 
1 1 1  -25   17    5 o   14.857   0.5780  219.633   17.064  248.677   25.972  197.574   22.635   15.709   0.8267   14.005   0.8081 1.704478 1.156018 
1 1 1  -25   17    6 o   15.014   0.5627  225.708   16.802  239.028   25.383  215.319   22.417   15.402   0.8240   14.625   0.7664 0.7762737 1.125314 
1 1 1  -25   17    7 o   6.9648   0.9312   52.211   12.111   43.847   19.804   57.208   15.307   6.4099   1.5596   7.5197   1.0178 -1.109798 1.862372 
1 1 1  -25   17    8 o   14.979   0.5553  224.719   16.533  236.592   25.055  215.560   22.004   15.324   0.8175   14.635   0.7518 0.6884212 1.110627 
1 1 1  -25   17    9 o   6.2365   0.9807   39.836   11.699   48.804   18.947   34.310   14.872   6.7836   1.4410   5.6894   1.3307 1.094171 1.961443 
1 1 1  -25   17   10 o   7.4338   0.8418   54.423   11.965   73.769   19.272   42.288   15.262   8.5266   1.1301   6.3410   1.2479 2.185577 1.683577 
1 1 1  -25   17   11 o   19.088   0.5194  365.719   19.749  376.378   29.433  356.990   26.635   19.336   0.7611   18.840   0.7069 0.4959717 1.038738 
1 1 1  -25   17   12 o   8.4090   1.1652   73.907   15.900   73.636   17.925   74.909   34.430   8.5264   1.0512   8.2916   2.0798 0.2347765 2.330338 
1 1 1  -25   17   13 o   31.178   0.6818  961.328   39.027  930.136   46.374  1037.04   72.249   30.394   0.7629   31.962   1.1302 -1.568634 1.363603 
1 1 1  -25   17   14 o   20.492   0.6837  410.901   24.894  395.494   28.909  455.098   48.962   19.823   0.7292   21.162   1.1569 -1.338573 1.367494 
1 1 1  -25   17   15 o   11.204   0.6841  125.691   15.084  119.979   19.471  134.267   23.855   10.899   0.8933   11.509   1.0363 -0.6107845 1.368186 
1 1 1  -25   17   16 o   14.928   0.5984  224.522   17.359  223.231   22.058  226.622   28.135   14.887   0.7408   14.968   0.9399 -0.8011723E-01 1.196740 
1 1 1  -25   17   17 o   10.645   0.8266  114.999   17.493  118.717   26.395  112.088   23.359   10.789   1.2232   10.501   1.1122 0.2878113 1.653241 
1 1 1  -25   17   18 o   6.2131   1.1430   38.901   14.472   57.653   22.947   26.517   18.647   7.3324   1.6090   5.0937   1.6238 2.238652 2.285960 
1 1 1  -25   17   19 o   21.384   0.6649  461.957   28.359  512.362   41.093  416.124   39.186   22.503   0.9131   20.265   0.9668 2.237537 1.329823 
1 1 1  -25   17   20 o   5.5864   1.1227   33.088   14.028   16.654   20.501   47.557   19.237   4.5100   1.6870   6.6628   1.4819 -2.152741 2.245433 
1 1 1  -25   17   21 o   8.5641   0.8705   74.884   14.890   80.029   21.686   70.294   20.481   8.8425   1.2262   8.2857   1.2359 0.5567713 1.741017 
1 1 1  -25   17   22 o   5.7884   1.0885   35.811   12.699   37.192   19.634   34.817   16.652   5.8802   1.6184   5.6966   1.4560 0.1836061 2.177011 
1 1 1  -25   17   23 o   13.268   0.7789  181.180   17.723  182.642   20.435  176.745   35.598   13.448   0.7598   13.089   1.3599 0.3593950 1.557717 
1 1 1  -25   17   24 o   17.709   0.6854  320.359   21.318  321.946   24.852  315.941   41.472   17.865   0.6956   17.554   1.1813 0.3105278 1.370834 
1 1 1  -25   17   25 o   26.094   0.6186  655.151   29.687  604.823   35.024  783.565   55.946   24.471   0.7156   27.717   1.0092 -3.246569 1.237199 
1 1 1  -25   17   26 o   7.8389   1.1234   72.205   14.497   77.623   16.533   54.176   30.157   8.7241   0.9475   6.9536   2.0373 1.770455 2.246846 
1 1 1  -25   17   27 o   5.7233   0.9954   35.672   11.309   36.968   15.523   34.206   16.509   5.8428   1.3547   5.6037   1.4588 0.2391090 1.990825 
1 1 1  -25   17   28 o   5.6378   0.9913   34.903   11.285   42.416   15.706   26.886   16.225   6.2749   1.2945   5.0008   1.5017 1.274179 1.982616 
1 1 1  -25   17   29 o   5.8303   0.9200   36.437   11.099   18.891   15.400   55.402   16.011   4.3389   1.4799   7.3218   1.0934 -2.982854 1.840044 
1 1 1  -25   17   30 o   12.083   0.5851  149.021   14.123  147.445   19.454  150.776   20.535   12.021   0.8092   12.145   0.8454 -0.1239319 1.170265 
1 1 1  -25   17   31 o   12.989   0.5674  172.972   14.675  182.003   20.185  162.848   21.372   13.366   0.7551   12.613   0.8472 0.7529640 1.134892 
1 1 1  -25   17   32 o   4.5346   0.9651   22.191   10.349   32.663   13.770   8.5964   15.689   5.4548   1.2836   3.6144   1.4415 1.840384 1.930149 
1 1 1  -25   17   33 o   14.676   0.5320  219.649   15.593  207.090   21.421  233.806   22.743   14.231   0.7526   15.122   0.7520 -0.8903809 1.063922 
1 1 1  -25   17   34 o   12.348   0.5799  157.504   14.275  165.034   19.759  149.284   20.645   12.675   0.7794   12.021   0.8587 0.6540394 1.159722 
1 1 1  -25   17   35 o   3.3450   0.9301   6.1745   9.5467  -1.8345   12.898   15.879   14.198   2.7360   1.2068   3.9540   1.4157 -1.217968 1.860297 
1 1 1  -25   17   36 o   5.8770   1.0576   38.044   11.791   33.499   14.211   48.083   21.120   5.4205   1.3226   6.3335   1.6506 -0.9129872 2.115123 
1 1 1  -25   17   37 o   4.2088   1.0676   18.936   10.922   19.911   12.973   16.564   20.242   4.2138   1.3556   4.2037   1.6497 0.1010084E-01 2.135207 
1 1 1  -25   17   38 o   3.9082   1.1014   12.996   12.804   9.1485   16.687   18.504   19.965   3.5704   1.4636   4.2460   1.6461 -0.6756237 2.202713 
1 1 1  -25   17   39 o   3.0369   0.9633  -5.3704   12.060 -13.6178   15.548   7.0841   19.107   2.4935   1.1793   3.5803   1.5234 -1.086802 1.926557 
1 1 1  -25   17   40 o   8.3854   0.7612   77.475   12.723   69.438   17.465   86.566   18.574   7.9021   1.1051   8.8688   1.0471 -0.9666414 1.522382 
1 1 1  -25   18    1 o   15.023   0.7589  222.887   20.094  241.211   39.796  216.617   23.280   15.382   1.2936   14.664   0.7938 0.7174368 1.517761 
1 1 1  -25   18    2 o   10.272   0.6907  105.879   13.988  111.352   21.927  102.124   18.163   10.486   1.0456   10.058   0.9029 0.4277735 1.381474 
1 1 1  -25   18    3 o   20.757   0.5233  433.854   21.707  425.226   31.095  442.056   30.317   20.553   0.7565   20.962   0.7232 -0.4087276 1.046520 
1 1 1  -25   18    4 o   9.2980   0.6870   87.009   12.720   99.172   18.620   76.366   17.419   9.9078   0.9397   8.6882   1.0024 1.219640 1.373994 
1 1 1  -25   18    5 o   23.586   0.5309  558.673   25.010  584.151   36.550  536.240   34.297   24.089   0.7587   23.083   0.7429 1.005823 1.061822 
1 1 1  -25   18    6 o   30.328   0.5460  925.691   33.108  950.244   47.472  902.439   46.197   30.719   0.7727   29.937   0.7716 0.7823906 1.091938 
1 1 1  -25   18    7 o   3.9742   1.0719   11.554   11.870   7.3543   18.329   14.588   15.579   3.8469   1.5497   4.1016   1.4813 -0.2547307 2.143799 
1 1 1  -25   18    8 o   8.1961   0.8084   67.797   13.190   72.293   19.845   64.240   17.653   8.4343   1.1765   7.9578   1.1092 0.4765773 1.616872 
1 1 1  -25   18    9 o   38.476   0.5867  1492.49   45.145  1492.00   63.703  1492.99   63.988   38.471   0.8279   38.482   0.8314 -0.1148987E-01 1.173342 
1 1 1  -25   18   10 o   23.926   0.5987  571.589   27.960  551.924   35.560  603.435   45.251   23.412   0.7594   24.439   0.9258 -1.027340 1.197414 
1 1 1  -25   18   11 o   42.295   0.7428  1833.63   59.629  1881.62   74.101  1745.46  100.438   43.183   0.8580   41.407   1.2128 1.775997 1.485603 
1 1 1  -25   18   12 o   8.6914   0.7866   75.681   13.580   66.478   18.044   87.703   20.623   8.0900   1.1152   9.2929   1.1096 -1.202889 1.573168 
1 1 1  -25   18   13 o   4.0892   0.9793   12.234   11.348   28.546   15.188  -8.3813   17.074   5.1914   1.4213   2.9870   1.3478 2.204431 1.958676 
1 1 1  -25   18   14 o   21.877   0.5784  479.388   24.512  469.255   30.881  496.644   40.300   21.589   0.7152   22.165   0.9091 -0.5753174 1.156700 
1 1 1  -25   18   15 o   12.157   0.6516  144.673   15.536  126.178   19.746  174.730   25.172   11.175   0.8835   13.139   0.9579 -1.963598 1.303137 
1 1 1  -25   18   16 f   13.953   0.6143  198.862   16.581  205.896   21.154  187.659   26.699   14.296   0.7399   13.611   0.9808 0.6856794 1.228568 
1 1 1  -25   18   17 o   21.733   0.6030  475.693   25.146  482.495   42.083  471.916   31.360   21.822   0.9642   21.643   0.7245 0.1791019 1.206060 
1 1 1  -25   18   18 o   14.095   0.6570  193.725   17.771  227.897   30.613  176.357   21.825   14.979   1.0219   13.212   0.8260 1.766578 1.313943 
1 1 1  -25   18   19 o   26.469   0.6160  708.066   31.347  711.959   52.100  705.858   39.245   26.484   0.9836   26.455   0.7417 0.2881241E-01 1.231940 
1 1 1  -25   18   20 f   11.001   0.7322  123.162   15.818  122.664   24.790  123.505   20.544   10.964   1.1305   11.037   0.9307 -0.7309151E-01 1.464324 
1 1 1  -25   18   21 o   21.041   0.5912  449.162   24.201  442.305   38.860  453.508   30.932   20.880   0.9305   21.202   0.7295 -0.3211517 1.182376 
1 1 1  -25   18   22 o   24.841   0.6246  593.666   27.990  555.215   32.640  700.525   54.413   23.463   0.6956   26.220   1.0376 -2.756561 1.249204 
1 1 1  -25   18   23 o   6.2637   1.2475   37.782   13.975   33.890   15.694   52.684   30.709   5.6126   1.4022   6.9148   2.0636 -1.302189 2.494926 
1 1 1  -25   18   24 o   3.0551   1.0179 -14.1334   12.152 -14.2942   13.489 -13.4409   27.990   2.3505   1.1076   3.7597   1.7081 -1.409223 2.035779 
1 1 1  -25   18   25 o   3.6552   1.1299  -5.2914   12.678  -9.7859   14.161   12.857   28.457   2.5900   1.1910   4.7205   1.9205 -2.130585 2.259791 
1 1 1  -25   18   26 f   11.960   0.8391  150.570   16.631  152.805   18.946  143.063   34.718   12.272   0.7719   11.648   1.4902 0.6238384 1.678295 
1 1 1  -25   18   27 o   10.645   0.6303  116.357   13.328  124.679   18.282  106.917   19.470   11.069   0.8258   10.221   0.9525 0.8480043 1.260672 
1 1 1  -25   18   28 o   11.643   0.5889  137.930   13.693  128.067   18.918  148.782   19.844   11.203   0.8443   12.082   0.8212 -0.8786383 1.177826 
1 1 1  -25   18   29 o   10.186   0.6447  106.890   13.065  111.901   17.872  101.138   19.146   10.459   0.8544   9.9127   0.9657 0.5465288 1.289415 
1 1 1  -25   18   30 o   14.831   0.5354  224.659   15.829  232.564   21.789  215.825   23.035   15.121   0.7205   14.541   0.7921 0.5799274 1.070748 
1 1 1  -25   18   31 f   6.9103   0.8698   50.850   11.648   40.801   15.918   62.435   17.092   6.0873   1.3434   7.7334   1.1051 -1.646031 1.739535 
1 1 1  -25   18   32 o   23.249   0.5017  551.951   23.298  571.356   32.567  531.611   33.343   23.682   0.6876   22.816   0.7307 0.8657093 1.003351 
1 1 1  -25   18   33 o   3.8293   1.0092   13.295   10.460   16.478   14.161   9.4733   15.519   4.0345   1.4170   3.6240   1.4373 0.4104440 2.018407 
1 1 1  -25   18   34 o   3.2141   0.9523   3.4999   10.333  -0.5114   13.914   8.4326   15.429   2.9054   1.2682   3.5228   1.4209 -0.6173375 1.904578 
1 1 1  -25   18   35 o   5.9932   0.9589   40.788   11.190   38.365   15.114   43.728   16.647   5.8056   1.3302   6.1807   1.3814 -0.3750758 1.917715 
1 1 1  -25   18   36 o   4.8647   0.9659   28.083   10.040   33.657   13.021   19.909   15.768   5.4603   1.2227   4.2691   1.4955 1.191251 1.931773 
1 1 1  -25   18   37 o   7.8985   0.8570   69.432   12.407   69.155   15.266   69.972   21.295   8.0591   0.9471   7.7379   1.4287 0.3212876 1.714093 
1 1 1  -25   18   38 o   5.7311   0.9541   42.563   13.745   69.682   17.625   0.4690   21.958   7.9712   1.1055   3.4910   1.5553 4.480158 1.908188 
1 1 1  -25   18   39 o   5.9759   1.1069   46.686   13.513   52.489   17.205   37.341   21.832   6.6477   1.3403   5.3041   1.7619 1.343526 2.213740 
1 1 1  -25   19    1 o   19.102   0.6930  361.984   23.896  386.566   45.422  352.578   28.098   19.493   1.1651   18.710   0.7509 0.7833786 1.386086 
1 1 1  -25   19    2 o   25.120   0.6658  634.436   31.554  649.160   54.839  627.149   38.580   25.292   1.0841   24.949   0.7732 0.3426991 1.331593 
1 1 1  -25   19    3 o   17.289   0.6740  311.737   22.248  266.432   35.789  340.271   28.402   16.199   1.1046   18.378   0.7727 -2.178476 1.348085 
1 1 1  -25   19    4 o   17.678   0.6434  316.938   22.019  310.959   35.777  320.583   27.936   17.520   1.0210   17.837   0.7831 -0.3164005 1.286754 
1 1 1  -25   19    5 o   15.605   0.7779  246.939   23.734  248.550   37.810  245.892   30.490   15.623   1.2101   15.588   0.9780 0.3492832E-01 1.555889 
1 1 1  -25   19    6 o   21.433   0.7346  457.279   31.195  550.233   47.751  388.068   41.203   23.303   1.0246   19.563   1.0531 3.740181 1.469263 
1 1 1  -25   19    7 o   26.857   0.7311  725.321   39.113  811.266   58.344  655.165   52.713   28.291   1.0311   25.422   1.0367 2.869009 1.462212 
1 1 1  -25   19    8 o   6.8894   1.0263   50.539   13.710   43.293   19.242   58.009   19.538   6.3612   1.5309   7.4176   1.3674 -1.056350 2.052672 
1 1 1  -25   19    9 o   10.684   0.7391  115.448   15.762  106.182   21.716  125.766   22.915   10.229   1.0615   11.138   1.0287 -0.9083462 1.478139 
1 1 1  -25   19   10 o   28.374   0.6246  816.190   34.149  824.140   43.015  802.639   56.158   28.601   0.7520   28.147   0.9976 0.4546299 1.249273 
1 1 1  -25   19   11 o   33.433   0.6628  1145.99   42.211  1183.81   52.761  1078.76   70.358   34.272   0.7697   32.593   1.0793 1.678566 1.325690 
1 1 1  -25   19   12 o   15.859   0.6076  255.779   18.757  262.317   24.099  245.732   29.876   16.136   0.7467   15.581   0.9587 0.5556002 1.215217 
1 1 1  -25   19   13 o   10.972   0.6348  122.383   13.839  135.808   19.347  108.318   19.803   11.599   0.8340   10.344   0.9572 1.255556 1.269567 
1 1 1  -25   19   14 o   22.539   0.5045  511.502   22.733  509.152   31.658  514.004   32.666   22.487   0.7039   22.590   0.7230 -0.1026402 1.009083 
1 1 1  -25   19   15 o   16.061   0.5263  260.045   16.902  260.569   23.662  259.499   24.153   16.079   0.7358   16.043   0.7528 0.3598213E-01 1.052666 
1 1 1  -25   19   16 o   10.953   0.7722  122.917   15.768  119.955   27.679  124.340   19.185   10.818   1.2793   11.088   0.8652 -0.2695704 1.544377 
1 1 1  -25   19   17 o   12.387   0.7033  152.342   16.615  167.242   28.668  144.805   20.389   12.808   1.1192   11.966   0.8520 0.8416653 1.406553 
1 1 1  -25   19   18 o   15.844   0.6287  247.228   19.158  279.264   32.610  230.343   23.674   16.584   0.9832   15.103   0.7838 1.480572 1.257354 
1 1 1  -25   19   19 o   15.606   0.6388  243.985   19.279  257.931   31.968  236.014   24.168   15.928   1.0036   15.284   0.7907 0.6440134 1.277600 
1 1 1  -25   19   20 o   16.051   0.6154  262.548   19.305  253.584   30.451  268.572   24.963   15.797   0.9638   16.305   0.7655 -0.5081234 1.230815 
1 1 1  -25   19   21 o   12.698   0.9126  158.507   21.346  147.457   25.263  186.088   39.914   12.023   1.0506   13.372   1.4924 -1.349623 1.825140 
1 1 1  -25   19   22 o   8.4049   1.1396   66.785   13.918   62.804   15.071   89.857   36.280   7.8546   0.9594   8.9552   2.0675 -1.100631 2.279229 
1 1 1  -25   19   23 o   17.807   0.6677  300.950   20.931  278.595   24.015  371.597   42.692   16.597   0.7235   19.018   1.1224 -2.420923 1.335403 
1 1 1  -25   19   24 o   12.342   0.7988  156.173   16.613  155.544   18.957  158.255   34.491   12.386   0.7652   12.298   1.4023 0.8877754E-01 1.597536 
1 1 1  -25   19   25 o   4.2997   1.1428   16.335   12.804   20.998   14.554   0.3675   26.932   4.4910   1.4349   4.1085   1.7791 0.3824773 2.285634 
1 1 1  -25   19   26 o   27.064   0.5078  742.574   27.459  744.023   38.033  740.997   39.685   27.100   0.7017   27.029   0.7341 0.7164955E-01 1.015543 
1 1 1  -25   19   27 o   7.0752   0.8587   54.610   11.512   67.775   15.852   39.917   16.746   8.1192   0.9762   6.0312   1.4130 2.087979 1.717445 
1 1 1  -25   19   28 o   12.579   0.5705  161.874   14.310  167.507   19.715  155.602   20.803   12.823   0.7688   12.336   0.8432 0.4870768 1.141052 
1 1 1  -25   19   29 o   5.6707   0.9682   36.277   11.163   47.246   15.288   23.747   16.339   6.6277   1.1974   4.7137   1.5219 1.913955 1.936443 
1 1 1  -25   19   30 o   7.2772   0.8197   55.911   11.517   45.213   15.694   68.398   16.954   6.4437   1.2629   8.1106   1.0452 -1.666822 1.639312 
1 1 1  -25   19   31 o   13.259   0.5590  179.795   14.764  158.782   20.392  202.938   21.402   12.434   0.8200   14.084   0.7598 -1.649181 1.117903 
1 1 1  -25   19   32 o   10.459   0.6321  113.763   13.160  120.159   18.127  106.636   19.136   10.792   0.8398   10.125   0.9449 0.6666918 1.264224 
1 1 1  -25   19   33 o   14.769   0.5351  225.150   15.761  230.075   21.658  219.607   22.980   14.960   0.7239   14.579   0.7881 0.3811245 1.070128 
1 1 1  -25   19   34 o   9.3825   0.6625   92.444   12.421   91.268   17.165   93.736   17.997   9.3281   0.9201   9.4370   0.9535 -0.1089888 1.325064 
1 1 1  -25   19   35 o   9.7560   0.6450   99.922   12.521   98.237   16.833  102.009   18.735   9.6864   0.8689   9.8257   0.9534 -0.1393213 1.289914 
1 1 1  -25   19   36 o   7.7712   0.7931   65.540   11.413   41.795   15.227   95.980   17.241   6.0202   1.3025   9.5222   0.9053 -3.501935 1.586228 
1 1 1  -25   19   37 o   4.2544   1.0424   18.871   12.811   34.128   16.448  -4.6606   20.427   5.2999   1.4897   3.2090   1.4584 2.090966 2.084753 
1 1 1  -25   19   38 o   2.7583   0.9008  -7.8917   11.720  -2.0106   14.995 -17.1228   18.787   2.8480   1.2759   2.6686   1.2719 0.1794617 1.801520 
1 1 1  -25   20    1 o   21.344   0.6291  454.105   26.412  427.976   33.976  494.006   41.986   20.594   0.8249   22.093   0.9502 -1.499220 1.258297 
1 1 1  -25   20    2 o   5.3579   1.1864   29.693   14.150   31.556   19.809   27.751   20.220   5.4880   1.6618   5.2278   1.6935 0.2602158 2.372701 
1 1 1  -25   20    3 o   10.071   0.7436  101.832   14.851   95.065   19.539  111.091   22.854   9.6848   1.0087   10.457   1.0927 -0.7724705 1.487132 
1 1 1  -25   20    4 o   3.6567   1.0426   6.2582   11.574   4.1380   15.006   9.3708   18.183   3.3724   1.3859   3.9410   1.5581 -0.5685780 2.085261 
1 1 1  -25   20    5 o   18.453   0.7686  353.048   27.446  313.334   43.265  379.793   35.505   17.525   1.2344   19.380   0.9160 -1.855877 1.537153 
1 1 1  -25   20    6 o   20.291   0.7410  417.213   29.726  421.136   45.698  414.335   39.137   20.351   1.1227   20.230   0.9673 0.1219139 1.481967 
1 1 1  -25   20    7 o   13.449   0.8314  188.868   21.308  167.340   34.797  201.784   26.952   12.779   1.3615   14.119   0.9544 -1.340689 1.662725 
1 1 1  -25   20    8 o   22.788   0.6627  533.347   28.083  503.205   49.116  547.987   34.230   22.251   1.1037   23.325   0.7338 -1.074139 1.325356 
1 1 1  -25   20    9 o   14.517   0.7271  213.284   19.475  215.054   35.151  212.500   23.394   14.521   1.2104   14.513   0.8059 0.7362366E-02 1.454141 
1 1 1  -25   20   10 o   6.5960   1.1185   51.891   14.266   26.786   27.302   61.320   16.732   5.4234   1.9606   7.7685   1.0769 -2.345116 2.236931 
1 1 1  -25   20   11 o   11.446   0.8052  135.404   16.828  128.455   30.422  138.468   20.199   11.187   1.3597   11.705   0.8628 -0.5181093 1.610361 
1 1 1  -25   20   12 o   25.332   0.6264  641.253   30.204  675.003   51.887  623.956   37.146   25.788   1.0060   24.877   0.7466 0.9115467 1.252793 
1 1 1  -25   20   13 f   5.8816   1.0189   37.508   12.015   29.368   17.545   44.694   16.487   5.2730   1.5565   6.4902   1.3152 -1.217143 2.037770 
1 1 1  -25   20   14 o   25.021   0.5145  631.205   25.748  631.764   36.339  630.641   36.489   25.032   0.7258   25.009   0.7295 0.2328873E-01 1.029086 
1 1 1  -25   20   15 o   25.879   0.6212  677.849   30.546  677.982   52.017  677.778   37.739   25.832   1.0068   25.926   0.7278 -0.9368706E-01 1.242337 
1 1 1  -25   20   16 o   26.402   0.6222  709.419   31.243  693.652   52.794  717.917   38.759   26.123   1.0105   26.681   0.7263 -0.5578537 1.244462 
1 1 1  -25   20   17 o   16.514   0.7466  275.267   24.658   0.0000   0.0000  275.267   24.658  ?   ?    16.514   0.7466      ?      ? 
1 1 1  -25   20   18 o   8.7918   1.0277   78.723   18.071   0.0000   0.0000   78.723   18.071  ?   ?    8.7918   1.0277      ?      ? 
1 1 1  -25   20   19 o   26.422   0.7264  704.825   38.388   0.0000   0.0000  704.825   38.388  ?   ?    26.422   0.7264      ?      ? 
1 1 1  -25   20   20 o   13.152   0.6544  175.455   16.946  178.073   26.473  173.638   22.056   13.217   1.0015   13.088   0.8426 0.1292324 1.308807 
1 1 1  -25   20   21 o   6.9491   1.2193   56.746   13.441   59.594   14.502   39.403   35.786   7.6471   0.9482   6.2510   2.2467 1.396084 2.438575 
1 1 1  -25   20   22 o   16.940   0.6960  265.500   19.935  243.810   22.402  348.060   43.705   15.521   0.7216   18.358   1.1903 -2.836980 1.392003 
1 1 1  -25   20   23 o   6.6454   1.1756   55.772   14.023   62.190   15.441   25.551   33.507   7.7930   0.9907   5.4978   2.1322 2.295233 2.351115 
1 1 1  -25   20   24 o   14.583   0.7230  203.292   18.362  189.018   20.970  250.224   38.023   13.645   0.7684   15.522   1.2248 -1.876634 1.445915 
1 1 1  -25   20   25 o   4.4899   1.0097   21.463   12.749   35.316   14.350 -30.4290   27.774   5.7086   1.2876   3.2713   1.5556 2.437229 2.019323 
1 1 1  -25   20   26 f   2.5812   0.8395  -9.3232   9.9202  -9.3689   13.483  -9.2694   14.648   2.5131   1.1580   2.6494   1.2157 -0.1363308 1.679006 
1 1 1  -25   20   27 o   3.0658   0.8826  -2.0554   10.027   13.889   13.503 -21.6570   14.971   3.8490   1.3804   2.2827   1.1003 1.566352 1.765275 
1 1 1  -25   20   28 o   14.318   0.5347  208.551   15.285  201.283   20.885  216.933   22.430   14.055   0.7430   14.582   0.7691 -0.5264816 1.069371 
1 1 1  -25   20   29 o   12.161   0.5852  153.836   14.009  176.512   19.295  128.558   20.372   13.155   0.7334   11.167   0.9121 1.987926 1.170407 
1 1 1  -25   20   30 o   10.124   0.6223  105.390   12.579   98.817   17.229  112.894   18.409   9.7870   0.8802   10.461   0.8799 -0.6740208 1.244590 
1 1 1  -25   20   31 o   5.9154   0.9282   39.670   11.085   52.479   15.262   25.367   16.127   7.0575   1.0813   4.7733   1.5089 2.284134 1.856340 
1 1 1  -25   20   32 o   15.493   0.5352  250.802   16.343  281.774   22.353  215.229   23.955   16.583   0.6740   14.403   0.8316 2.180126 1.070433 
1 1 1  -25   20   33 o   7.6358   0.8043   64.591   11.657   75.125   15.890   52.316   17.152   8.4538   0.9398   6.8179   1.3054 1.635870 1.608535 
1 1 1  -25   20   34 o   10.615   0.6274  118.193   13.302  117.757   18.350  118.676   19.312   10.606   0.8650   10.623   0.9089 -0.1667023E-01 1.254777 
1 1 1  -25   20   35 o   9.5070   0.6615   97.551   12.326  107.749   16.540   84.814   18.485   10.142   0.8154   8.8720   1.0417 1.270183 1.322915 
1 1 1  -25   20   36 o   6.4751   0.8531   47.423   10.662   48.402   14.082   46.107   16.323   6.6735   1.0551   6.2767   1.3410 0.3968263 1.706286 
1 1 1  -25   20   37 o   4.1343   0.8724   9.9997   11.214   43.209   15.915 -22.7432   15.803   6.0116   1.3560   2.2569   1.0979 3.754715 1.744747 
1 1 1  -25   21    1 o   15.907   0.6711  257.454   21.058  262.709   27.762  250.333   32.315   16.118   0.8612   15.697   1.0294 0.4214811 1.342105 
1 1 1  -25   21    2 o   11.209   0.7400  128.536   16.430  135.037   22.129  120.551   24.526   11.541   0.9587   10.876   1.1275 0.6648722 1.479977 
1 1 1  -25   21    3 o   13.699   0.5947  189.338   16.278  177.915   22.554  201.757   23.517   13.267   0.8500   14.131   0.8321 -0.8641367 1.189465 
1 1 1  -25   21    4 f   4.4622   1.0443   18.966   11.215   11.167   15.763   26.959   15.958   3.8653   1.4718   5.0591   1.4819 -1.193782 2.088609 
1 1 1  -25   21    5 o   15.014   0.5902  227.003   17.692  242.900   25.905  213.107   24.221   15.505   0.8354   14.523   0.8339 0.9816790 1.180351 
1 1 1  -25   21    6 o   8.9496   0.7900   81.040   13.971   99.947   20.643   65.062   18.977   9.9171   1.0408   7.9820   1.1888 1.935138 1.579995 
1 1 1  -25   21    7 o   25.787   0.5332  670.661   27.498  675.979   39.000  665.404   38.778   25.889   0.7532   25.685   0.7549 0.2037659 1.066384 
1 1 1  -25   21    8 o   16.769   0.5590  283.293   18.691  315.896   27.071  253.593   25.837   17.694   0.7649   15.844   0.8154 1.850202 1.118011 
1 1 1  -25   21    9 o   19.698   0.5356  391.629   21.089  384.664   30.153  398.298   29.506   19.523   0.7722   19.873   0.7424 -0.3498592 1.071195 
1 1 1  -25   21   10 o   14.932   0.6961  215.250   19.494  258.406   35.419  196.496   23.349   15.922   1.1122   13.942   0.8374 1.980532 1.392220 
1 1 1  -25   21   11 f   14.194   0.7015  203.327   18.517  208.041   33.066  201.174   22.350   14.274   1.1582   14.114   0.7917 0.1598082 1.402988 
1 1 1  -25   21   12 o   8.5276   1.0284   73.943   17.540   0.0000   0.0000   73.943   17.540  ?   ?    8.5276   1.0284      ?      ? 
1 1 1  -25   21   13 o   12.831   0.8106  166.393   20.801   0.0000   0.0000  166.393   20.801  ?   ?    12.831   0.8106      ?      ? 
1 1 1  -25   21   14 o   2.5463   1.1876 -13.4459   14.847   0.0000   0.0000 -13.4459   14.847  ?   ?    2.5463   1.1876      ?      ? 
1 1 1  -25   21   15 f   8.5602   1.0782   74.749   18.459   0.0000   0.0000   74.749   18.459  ?   ?    8.5602   1.0782      ?      ? 
1 1 1  -25   21   16 o   3.8545   1.4517   11.751   15.231   0.0000   0.0000   11.751   15.231  ?   ?    3.8545   1.4517      ?      ? 
1 1 1  -25   21   17 o   10.434   0.7857  115.169   15.148  100.658   26.165  122.484   18.578   9.8736   1.3250   10.995   0.8449 -1.121180 1.571408 
1 1 1  -25   21   18 o   9.1366   0.8248   79.298   14.498  115.922   24.694   60.033   17.910   10.627   1.1618   7.6461   1.1712 2.981099 1.649690 
1 1 1  -25   21   19 o   3.2244   0.9911  -2.0026   12.049 -14.9222   20.465   4.8511   14.906   3.0703   1.4190   3.3786   1.3840 -0.3082788 1.982139 
1 1 1  -25   21   20 o   7.7279   1.1583   66.683   15.161   68.801   17.323   59.754   31.334   8.1898   1.0576   7.2661   2.0610 0.9237809 2.316556 
1 1 1  -25   21   21 o   16.154   0.7767  268.687   20.776  268.819   23.564  268.227   44.034   16.293   0.7232   16.014   1.3748 0.2782059 1.553404 
1 1 1  -25   21   22 o   11.210   0.9106  115.654   15.836  107.559   17.310  157.192   39.213   10.279   0.8420   12.142   1.6148 -1.862831 1.821170 
1 1 1  -25   21   23 o   13.697   0.7853  182.314   17.915  173.560   20.140  215.493   39.211   13.070   0.7705   14.324   1.3687 -1.253170 1.570689 
1 1 1  -25   21   24 o   24.720   0.6611  610.687   29.069  592.083   33.858  662.845   56.692   24.158   0.7008   25.281   1.1212 -1.122677 1.322217 
1 1 1  -25   21   25 o   6.7510   0.8693   48.835   11.267   46.846   15.213   51.251   16.770   6.6080   1.1951   6.8941   1.2628 -0.2861767 1.738630 
1 1 1  -25   21   26 o   5.2074   0.8863   26.629   10.630   6.3724   14.312   51.550   15.875   3.3811   1.3668   7.0337   1.1285 -3.652605 1.772503 
1 1 1  -25   21   27 o   3.4047   0.9637   7.0853   10.017   9.8558   13.413   3.5911   15.063   3.5333   1.3547   3.2762   1.3710 0.2571070 1.927418 
1 1 1  -25   21   28 o   8.7792   0.6930   81.302   11.930   91.000   16.087   69.451   17.783   9.4085   0.8549   8.1499   1.0910 1.258609 1.386048 
1 1 1  -25   21   29 o   9.4753   0.6502   93.610   12.219  100.069   16.662   86.094   17.973   9.8566   0.8452   9.0940   0.9882 0.7626362 1.300364 
1 1 1  -25   21   30 o   12.442   0.5703  159.405   14.161  156.752   19.336  162.475   20.798   12.341   0.7834   12.543   0.8291 -0.2019033 1.140679 
1 1 1  -25   21   31 o   6.7909   0.8722   50.511   11.346   33.181   15.358   71.332   16.835   5.3721   1.4112   8.2097   1.0253 -2.837532 1.744326 
1 1 1  -25   21   32 o   6.0550   0.9282   42.481   11.152   52.848   15.085   29.990   16.559   7.0371   1.0718   5.0728   1.5157 1.964295 1.856368 
1 1 1  -25   21   33 o   11.473   0.5937  137.071   13.593  125.115   18.699  150.471   19.795   10.935   0.8550   12.011   0.8240 -1.075907 1.187460 
1 1 1  -25   21   34 o   13.524   0.5509  190.859   14.875  190.058   20.436  191.762   21.694   13.510   0.7563   13.538   0.8012 -0.2763748E-01 1.101811 
1 1 1  -25   21   35 o   8.2242   0.7166   73.635   11.634   77.738   15.595   68.484   17.471   8.5425   0.9128   7.9060   1.1049 0.6364646 1.433210 
1 1 1  -25   21   36 o   4.1046   1.0583   19.223   11.275   18.974   16.369   19.447   15.552   4.0960   1.5123   4.1131   1.4808 -0.1704931E-01 2.116536 
1 1 1  -25   22    1 o   13.001   0.6611  171.190   17.129  174.013   25.404  168.837   23.194   13.092   0.9702   12.910   0.8983 0.1823845 1.322194 
1 1 1  -25   22    2 o   13.140   0.6254  174.425   16.416  186.072   23.852  163.943   22.629   13.557   0.8797   12.723   0.8892 0.8333483 1.250866 
1 1 1  -25   22    3 o   20.156   0.5425  410.046   21.848  385.639   30.632  435.321   31.172   19.542   0.7837   20.771   0.7504 -1.229086 1.085040 
1 1 1  -25   22    4 o   9.1245   0.7365   84.693   13.228   66.047   18.194  105.603   19.267   8.0451   1.1307   10.204   0.9441 -2.158757 1.473051 
1 1 1  -25   22    5 o   6.2142   1.0585   40.576   13.086   53.144   19.755   30.749   17.468   7.0530   1.4489   5.3755   1.5436 1.677489 2.117074 
1 1 1  -25   22    6 o   10.122   0.7473  108.279   14.536   82.384   21.908  128.645   19.429   8.9698   1.2212   11.275   0.8616 -2.305383 1.494579 
1 1 1  -25   22    7 o   11.738   0.8432  149.086   17.466  122.534   31.975  160.379   20.852   10.881   1.4693   12.595   0.8278 -1.713219 1.686422 
1 1 1  -25   22    8 o   16.168   0.6751  253.399   20.641  301.894   36.818  231.169   24.927   17.215   1.0693   15.121   0.8243 2.094551 1.350157 
1 1 1  -25   22    9 o   11.026   1.0197  149.016   17.752   84.167   31.885  178.146   21.370   8.7749   1.8738   13.276   0.8048 -4.501286 2.039331 
1 1 1  -25   22   10 o   7.9262   1.0835   77.158   14.924   43.255   27.216   91.734   17.846   6.3449   1.9532   9.5075   0.9385 -3.162560 2.166955 
1 1 1  -25   22   11 o   15.804   0.7019  260.559   20.515  235.863   35.794  272.640   25.036   15.177   1.1792   16.430   0.7619 -1.252610 1.403899 
1 1 1  -25   22   12 o   10.594   0.6616  113.772   13.972  116.183   20.706  111.756   18.932   10.691   0.9684   10.497   0.9018 0.1943703 1.323229 
1 1 1  -25   22   13 o   15.402   0.6517  235.224   19.016  258.322   33.286  224.034   23.169   15.916   1.0457   14.887   0.7782 1.029603 1.303433 
1 1 1  -25   22   14 o   16.769   0.6407  276.618   20.540  315.463   35.513  257.090   25.180   17.596   1.0091   15.942   0.7897 1.653868 1.281389 
1 1 1  -25   22   15 o   14.279   0.6782  205.641   18.253  213.211   31.859  201.942   22.271   14.433   1.1037   14.126   0.7883 0.3067408 1.356324 
1 1 1  -25   22   16 o   12.924   0.6962  165.403   17.209  187.247   29.682  154.342   21.121   13.517   1.0979   12.331   0.8565 1.186342 1.392483 
1 1 1  -25   22   17 o   16.674   0.6205  280.864   19.901  289.779   33.238  275.881   24.847   16.842   0.9867   16.506   0.7526 0.3358421 1.241012 
1 1 1  -25   22   18 o   7.2952   0.9799   55.339   13.479   61.077   22.671   52.201   16.764   7.4803   1.5656   7.1102   1.1788 0.3700662 1.959796 
1 1 1  -25   22   19 o   28.104   0.7641  810.387   42.461  799.152   55.850  825.777   65.365   27.930   0.9998   28.278   1.1558 -0.3481846 1.528210 
1 1 1  -25   22   20 o   16.619   0.7674  279.853   24.633  267.306   30.766  302.260   41.114   16.164   0.9517   17.073   1.2040 -0.9092369 1.534722 
1 1 1  -25   22   21 f   15.477   0.7801  245.530   23.187  240.956   28.908  253.783   38.827   15.342   0.9421   15.611   1.2436 -0.2694130 1.560133 
1 1 1  -25   22   22 o   9.0136   1.2713   91.859   20.545   94.377   24.543   85.962   37.560   9.4870   1.2935   8.5402   2.1889 0.9468412 2.542513 
1 1 1  -25   22   23 o   12.956   0.9040  170.581   22.475  156.813   27.660  197.332   38.557   12.282   1.1260   13.629   1.4145 -1.346951 1.807944 
1 1 1  -25   22   24 o   5.3233   1.0466   29.936   12.196   45.956   18.031   16.428   16.557   6.4553   1.4339   4.1912   1.5250 2.264136 2.093274 
1 1 1  -25   22   25 o   17.249   0.5217  302.759   17.970  280.568   25.004  326.464   25.843   16.589   0.7536   17.909   0.7215 -1.319798 1.043320 
1 1 1  -25   22   26 o   9.2563   0.7049   90.111   12.735  111.641   17.976   68.418   18.044   10.424   0.8622   8.0884   1.1154 2.335960 1.409829 
1 1 1  -25   22   27 o   7.7410   0.8794   68.284   12.319  102.220   17.435   34.449   17.409   9.9590   0.8753   5.5231   1.5255 4.435857 1.758837 
1 1 1  -25   22   28 o   10.785   0.6103  121.817   12.957  138.367   17.769  103.024   18.935   11.615   0.7649   9.9544   0.9511 1.660378 1.220512 
1 1 1  -25   22   29 o   3.1204   0.9335   2.6763   10.016   0.4785   13.473   5.3916   14.976   2.9197   1.2613   3.3212   1.3765 -0.4015224 1.867022 
1 1 1  -25   22   30 o   5.0914   1.0033   29.521   10.675   24.164   14.590   35.694   15.661   4.6146   1.4316   5.5682   1.4060 -0.9536653 2.006580 
1 1 1  -25   22   31 o   8.0895   0.7460   71.388   11.733   82.979   15.882   57.461   17.409   8.9014   0.8921   7.2776   1.1961 1.623870 1.492095 
1 1 1  -25   22   32 o   10.447   0.6230  113.791   12.924   96.381   17.551  134.414   19.102   9.5593   0.9180   11.335   0.8426 -1.776059 1.246042 
1 1 1  -25   22   33 o   4.2362   1.0187   20.410   10.308   20.755   14.055   20.009   15.163   4.2576   1.4137   4.2148   1.4671 0.4286861E-01 2.037378 
1 1 1  -25   22   34 o   3.2373   0.9233   4.1669   9.6299  -4.7681   12.557   16.926   15.005   2.5151   1.1432   3.9596   1.4501 -1.444468 1.846559 
1 1 1  -25   22   35 o   3.3501   0.9376   5.4930   10.585 -10.2661   15.272   20.060   14.683   2.5577   1.1967   4.1426   1.4436 -1.584910 1.875146 
1 1 1  -25   23    1 o   18.406   0.5703  341.612   20.959  363.526   30.746  322.589   28.646   18.954   0.8110   17.858   0.8021 1.096792 1.140673 
1 1 1  -25   23    2 o   9.3632   0.7542   90.551   13.932   80.130   20.656   99.249   18.871   8.8443   1.1677   9.8821   0.9548 -1.037813 1.508399 
1 1 1  -25   23    3 o   3.2768   0.9803   1.2842   11.129  -1.5024   15.722   4.0822   15.754   3.1310   1.3576   3.4227   1.4147 -0.2916617 1.960678 
1 1 1  -25   23    4 o   3.5971   1.1071  -5.2776   13.150   10.124   26.112 -10.5113   15.221   4.5013   1.8364   2.6930   1.2370 1.808333 2.214185 
1 1 1  -25   23    5 o   13.170   0.7572  178.741   18.439  172.252   32.738  181.755   22.316   12.941   1.2649   13.399   0.8327 -0.4578533 1.514359 
1 1 1  -25   23    6 o   17.893   0.6975  331.230   23.088  310.681   40.671  341.001   28.045   17.415   1.1677   18.371   0.7633 -0.9558086 1.395059 
1 1 1  -25   23    7 o   18.181   0.6833  341.293   22.948  322.117   40.609  350.290   27.815   17.739   1.1446   18.623   0.7468 -0.8832760 1.366677 
1 1 1  -25   23    8 o   15.121   0.5717  230.944   17.272  240.860   25.136  222.072   23.774   15.427   0.8147   14.816   0.8023 0.6112318 1.143424 
1 1 1  -25   23    9 o   4.6047   1.0552   21.224   11.924   7.6538   18.458   30.942   15.620   3.8420   1.5526   5.3675   1.4295 -1.525471 2.110446 
1 1 1  -25   23   10 o   8.6028   0.7765   75.000   13.274   81.715   20.206   69.901   17.607   8.9327   1.1310   8.2729   1.0641 0.6597719 1.552927 
1 1 1  -25   23   11 o   24.019   0.5247  582.917   25.199  599.906   35.941  566.493   35.340   24.365   0.7376   23.674   0.7464 0.6912289 1.049333 
1 1 1  -25   23   12 o   27.111   0.6449  755.825   33.074  720.065   56.081  774.896   40.954   26.538   1.0566   27.685   0.7396 -1.147430 1.289796 
1 1 1  -25   23   13 o   12.350   0.7348  157.475   17.122  151.375   29.231  160.661   21.125   12.118   1.2061   12.581   0.8395 -0.4636469 1.469539 
1 1 1  -25   23   14 o   5.9078   1.1535   34.021   13.409   52.470   24.196   25.844   16.109   6.8830   1.7529   4.9326   1.4997 1.950407 2.306907 
1 1 1  -25   23   15 o   13.964   0.6705  194.973   17.766  212.082   30.916  186.537   21.708   14.370   1.0757   13.557   0.8006 0.8135214 1.340941 
1 1 1  -25   23   16 o   9.9358   0.7984   99.217   15.153  110.389   26.103   93.539   18.610   10.309   1.2660   9.5628   0.9730 0.7461109 1.596751 
1 1 1  -25   23   17 o   4.3133   1.0562   8.4117   12.258   37.122   20.781  -6.9104   15.181   5.8124   1.6878   2.8141   1.2702 2.998315 2.112372 
1 1 1  -25   23   18 o   19.587   0.7708  397.055   29.533  403.796   38.224  387.072   46.517   19.858   0.9624   19.315   1.2042 0.5429134 1.541514 
1 1 1  -25   23   19 o   11.940   0.8518  147.253   17.020  146.492   19.369  149.830   35.653   11.998   0.8072   11.882   1.5003 0.1154871 1.703664 
1 1 1  -25   23   20 o   5.4835   1.0786   37.585   13.651   48.112   15.264  -4.4907   30.516   6.8118   1.1204   4.1551   1.8433 2.656610 2.157103 
1 1 1  -25   23   21 o   10.460   0.9145  109.247   18.111   97.981   21.866  133.862   32.320   9.7085   1.1261   11.213   1.4413 -1.504062 1.829051 
1 1 1  -25   23   22 o   6.6285   1.2829   46.662   17.684   31.090   22.579   71.372   28.442   5.3625   1.7921   7.8946   1.8360 -2.532084 2.565711 
1 1 1  -25   23   23 o   11.818   0.7041  142.248   16.225  153.802   26.428  135.259   20.555   12.161   1.0866   11.475   0.8956 0.6855526 1.408173 
1 1 1  -25   23   24 o   5.2895   1.1235   27.178   12.967   47.636   21.711   15.834   16.168   6.4652   1.6680   4.1137   1.5054 2.351504 2.246909 
1 1 1  -25   23   25 o   3.3004   0.9931   0.5708   12.117 -16.4797   20.359   9.9235   15.078   2.9578   1.3833   3.6430   1.4255 -0.6851206 1.986298 
1 1 1  -25   23   26 o   4.1135   1.1217   14.471   12.739   13.323   21.241   15.115   15.919   4.2017   1.6768   4.0253   1.4903 0.1764617 2.243381 
1 1 1  -25   23   27 o   5.7252   1.1166   34.912   12.743   49.791   22.033   27.434   15.621   6.5183   1.6796   4.9321   1.4718 1.586242 2.233234 
1 1 1  -25   23   28 o   8.4874   0.8891   71.427   13.945  117.200   23.983   48.048   17.140   10.459   1.1466   6.5161   1.3592 3.942616 1.778185 
1 1 1  -25   23   29 o   9.5211   0.8331   97.983   14.832   97.420   25.826   98.261   18.118   9.3709   1.3780   9.6712   0.9367 -0.3003712 1.666217 
1 1 1  -25   23   30 o   9.3970   0.9010  102.836   14.877   82.368   25.374  113.558   18.365   8.3816   1.5714   10.412   0.8819 -2.030763 1.801958 
1 1 1  -25   23   31 o   6.5384   0.9068   48.219   11.595   57.874   16.688   39.210   16.121   7.2915   1.1444   5.7854   1.4068 1.506095 1.813505 
1 1 1  -25   23   32 o   7.9371   0.7710   68.724   12.206   63.373   17.264   74.072   17.260   7.6000   1.1358   8.2741   1.0430 -0.6741519 1.542034 
1 1 1  -25   23   33 o   4.0765   0.9833   17.141   10.692   3.6435   15.276   30.102   14.969   3.1569   1.3532   4.9962   1.4271 -1.839292 1.966646 
1 1 1  -25   23   34 o   7.4065   0.7880   60.239   11.150   45.585   14.770   79.651   17.000   6.2651   1.2226   8.5479   0.9944 -2.282741 1.575958 
1 1 1  -25   24    1 o   7.4937   1.1059   61.105   16.021   62.790   22.122   59.247   23.232   7.6240   1.5042   7.3634   1.6214 0.2605863 2.211703 
1 1 1  -25   24    2 o   20.547   0.5432  427.520   22.319  433.178   31.426  421.761   31.705   20.687   0.7595   20.407   0.7768 0.2800770 1.086428 
1 1 1  -25   24    3 o   12.703   0.6198  164.090   15.693  147.148   21.996  181.654   22.396   12.026   0.9145   13.380   0.8369 -1.354526 1.239675 
1 1 1  -25   24    4 o   4.4222   0.9983   18.300   11.109   31.945   15.384   3.4340   16.058   5.4401   1.4043   3.4043   1.4194 2.035833 1.996684 
1 1 1  -25   24    5 o   6.8646   0.9768   52.389   12.784   39.165   20.145   61.303   16.540   5.9916   1.6354   7.7376   1.0688 -1.746002 1.953682 
1 1 1  -25   24    6 o   10.522   0.7095  115.975   14.516   95.424   21.906  132.065   19.382   9.6379   1.1364   11.405   0.8497 -1.767354 1.418973 
1 1 1  -25   24    7 o   11.438   0.6593  133.729   14.971  128.988   22.337  137.596   20.172   11.239   0.9937   11.637   0.8667 -0.3978615 1.318619 
1 1 1  -25   24    8 o   3.7718   1.0397   9.9537   11.104   9.2722   17.908   10.379   14.154   3.8749   1.5418   3.6687   1.3952 0.2061322 2.079305 
1 1 1  -25   24    9 o   4.1306   1.0689   13.270   11.716   22.986   18.016   6.1501   15.421   4.7650   1.6008   3.4962   1.4169 1.268885 2.137815 
1 1 1  -25   24   10 o   11.750   0.6509  142.226   15.126  124.880   22.109  157.488   20.739   11.049   1.0005   12.451   0.8328 -1.401894 1.301788 
1 1 1  -25   24   11 o   12.760   0.5981  166.306   15.188  154.645   22.073  176.791   20.930   12.320   0.8958   13.199   0.7928 -0.8791351 1.196273 
1 1 1  -25   24   12 o   9.2780   0.9522   95.865   15.092   79.577   27.580  102.828   18.032   8.5123   1.6797   10.044   0.8977 -1.531403 1.904496 
1 1 1  -25   24   13 o   9.3939   0.8520   88.081   15.124  101.654   26.841   81.767   18.307   9.8601   1.3611   8.9278   1.0253 0.9323444 1.704026 
1 1 1  -25   24   14 o   25.568   0.6134  652.936   30.106  712.926   51.127  621.095   37.248   26.390   0.9687   24.745   0.7526 1.644459 1.226706 
1 1 1  -25   24   15 o   16.849   0.6336  288.312   20.359  294.698   34.567  284.920   25.191   16.940   1.0203   16.757   0.7517 0.1825485 1.267251 
1 1 1  -25   24   16 o   4.5325   1.1193   20.293   11.978   17.179   21.782   21.643   14.340   4.5342   1.7292   4.5307   1.4216 0.3479481E-02 2.238572 
1 1 1  -25   24   17 o   6.0651   1.0984   38.210   12.944   51.282   22.103   31.387   15.968   6.7786   1.6467   5.3516   1.4541 1.427032 2.196761 
1 1 1  -25   24   18 o   4.5945   1.2229   12.390   13.297   5.8868   15.041   35.646   28.443   3.4214   1.3946   5.7677   2.0093 -2.346327 2.445813 
1 1 1  -25   24   19 o   6.5912   1.1910   40.692   13.512   33.707   15.158   67.715   29.814   5.5384   1.3748   7.6441   1.9453 -2.105703 2.382081 
1 1 1  -25   24   20 o   14.281   0.7544  211.167   18.247  210.907   20.891  212.004   37.475   14.400   0.7254   14.162   1.3231 0.2374268 1.508860 
1 1 1  -25   24   21 o   5.3105   1.2449   27.324   13.286   24.353   14.962   38.406   28.894   4.7358   1.4466   5.8853   2.0265 -1.149419 2.489863 
1 1 1  -25   24   22 o   9.8308   0.9065   93.569   16.158   82.728   18.777  124.494   31.715   8.9187   1.0527   10.743   1.4761 -1.824107 1.813008 
1 1 1  -25   24   23 o   9.4890   0.6838   93.558   12.935   87.566   18.601   99.169   17.999   9.1777   1.0134   9.8003   0.9183 -0.6225824 1.367550 
1 1 1  -25   24   24 o   9.4922   0.7101   94.843   13.294   78.626   19.020  110.329   18.587   8.6528   1.0991   10.332   0.8995 -1.678831 1.420257 
1 1 1  -25   24   25 o   13.139   0.5789  177.996   15.202  182.291   21.302  173.538   21.700   13.309   0.8003   12.969   0.8366 0.3404894 1.157753 
1 1 1  -25   24   26 o   2.3364   0.7800 -16.9735   9.8650 -28.8002   13.932  -5.0822   13.970   1.9704   0.9730   2.7024   1.2193 -0.7320131 1.559909 
1 1 1  -25   24   27 o   10.064   0.6378  106.287   12.794  113.414   17.844   98.746   18.354   10.435   0.8550   9.6933   0.9468 0.7417526 1.275687 
1 1 1  -25   24   28 o   8.5419   0.8600   78.305   14.061   83.018   23.772   75.769   17.439   8.6412   1.3755   8.4426   1.0328 0.1986465 1.720075 
1 1 1  -25   24   29 o   9.5315   0.7988   92.986   14.566  116.982   25.456   81.304   17.761   10.329   1.2323   8.7344   1.0167 1.594263 1.597572 
1 1 1  -25   24   30 o   8.8822   0.8676   85.346   14.709   94.434   25.230   80.666   18.105   9.1147   1.3840   8.6498   1.0465 0.4649239 1.735172 
1 1 1  -25   24   31 o   16.073   0.6351  265.162   19.541  306.910   33.695  244.005   23.987   16.884   0.9979   15.262   0.7858 1.621558 1.270144 
1 1 1  -25   24   32 o   5.8713   1.1434   44.589   13.484   39.666   24.409   46.751   16.175   5.4433   1.8632   6.2994   1.3258 -0.8560386 2.286747 
1 1 1  -25   24   33 o   7.7849   0.9421   71.192   13.706   70.208   22.506   71.772   17.280   7.5138   1.5491   8.0560   1.0725 -0.5422421 1.884153 
1 1 1  -25   25    1 o   16.192   0.8134  261.376   23.979  248.715   28.253  293.988   45.343   15.613   0.9048   16.770   1.3519 -1.157139 1.626760 
1 1 1  -25   25    2 o   4.8360   1.3217   15.601   14.731   12.370   16.292   30.083   34.492   3.9392   1.4971   5.7328   2.1785 -1.793625 2.643339 
1 1 1  -25   25    3 o   17.694   0.5809  315.927   20.392  300.857   26.928  336.188   31.223   17.216   0.7820   18.171   0.8591 -0.9550724 1.161756 
1 1 1  -25   25    4 o   14.998   0.6229  224.505   18.476  197.656   24.049  263.177   28.864   13.932   0.8631   16.065   0.8984 -2.132196 1.245779 
1 1 1  -25   25    5 o   15.300   0.6254  237.859   19.097  227.858   26.018  249.540   28.120   14.957   0.8698   15.642   0.8988 -0.6857681 1.250772 
1 1 1  -25   25    6 o   18.859   0.5785  360.459   21.766  326.762   29.984  397.994   31.646   17.923   0.8365   19.794   0.7994 -1.871847 1.157016 
1 1 1  -25   25    7 o   16.085   0.5650  262.248   18.156  276.594   26.417  249.406   24.995   16.500   0.8005   15.669   0.7976 0.8310432 1.130011 
1 1 1  -25   25    8 o   22.430   0.5323  510.063   23.873  518.030   34.216  502.505   33.325   22.598   0.7570   22.261   0.7485 0.3376675 1.064617 
1 1 1  -25   25    9 o   8.0382   0.8119   65.947   12.970   76.280   19.597   57.892   17.302   8.5934   1.1403   7.4830   1.1561 1.110392 1.623809 
1 1 1  -25   25   10 o   5.8475   1.0327   37.742   12.021   33.962   18.251   40.639   15.976   5.5692   1.5706   6.1257   1.3412 -0.5565190 2.065360 
1 1 1  -25   25   11 o   5.3111   1.1706   30.833   13.306   24.916   24.612   33.277   15.817   5.1006   1.8589   5.5216   1.4233 -0.4209352 2.341176 
1 1 1  -25   25   12 o   6.6918   1.0872   52.824   13.858   35.297   24.968   60.627   16.660   5.7180   1.8835   7.6657   1.0866 -1.947718 2.174459 
1 1 1  -25   25   13 o   15.506   0.6703  251.823   19.429  230.428   33.295  262.870   23.924   14.923   1.1156   16.090   0.7435 -1.166582 1.340599 
1 1 1  -25   25   14 o   5.8606   1.1303   35.140   13.002   49.200   22.964   28.506   15.774   6.6116   1.7202   5.1096   1.4667 1.501962 2.260612 
1 1 1  -25   25   15 o   4.3505   1.1194   17.680   12.151   16.606   21.215   18.204   14.823   4.4489   1.7042   4.2520   1.4519 0.1969604 2.238848 
1 1 1  -25   25   16 o   14.022   0.6625  203.720   17.701  196.292   29.625  207.844   22.075   13.761   1.0764   14.283   0.7728 -0.5217161 1.325095 
1 1 1  -25   25   17 o   5.4764   1.1926   35.638   14.532   42.607   16.593   12.695   30.108   6.2334   1.3685   4.7194   1.9535 1.514065 2.385196 
1 1 1  -25   25   18 o   6.7175   1.1817   52.330   14.342   54.956   16.256   43.107   30.468   7.2629   1.1191   6.1721   2.0817 1.090774 2.363460 
1 1 1  -25   25   19 o   7.6192   1.0920   56.438   13.694   50.704   15.323   79.174   30.514   6.9750   1.0985   8.2633   1.8877 -1.288352 2.184047 
1 1 1  -25   25   20 o   3.8149   1.0872   10.470   11.430   13.876   12.641  -4.7816   26.753   3.7868   1.3380   3.8429   1.7141 -0.5607843E-01 2.174474 
1 1 1  -25   25   21 o   5.1603   1.1614   31.442   14.073   39.093   16.295   8.9788   27.920   5.9226   1.3981   4.3980   1.8550 1.524633 2.322846 
1 1 1  -25   25   22 o   14.364   0.5499  212.091   15.706  239.653   22.331  185.109   22.094   15.312   0.7292   13.417   0.8234 1.894778 1.099853 
1 1 1  -25   25   23 o   10.019   0.6570  104.111   13.148  111.737   19.028   97.144   18.188   10.375   0.9170   9.6641   0.9410 0.7105608 1.313950 
1 1 1  -25   25   24 o   8.6510   0.7201   78.658   12.445   82.268   18.128   75.439   17.116   8.8351   1.0259   8.4669   1.0108 0.3682737 1.440165 
1 1 1  -25   25   25 o   4.3358   1.0326   19.817   11.252   9.4038   16.254   29.400   15.592   3.6245   1.4596   5.0472   1.4610 -1.422710 2.065198 
1 1 1  -25   25   26 o   2.6638   0.8492  -9.5997   10.377   3.8776   14.091 -25.5653   15.337   3.1409   1.3209   2.1867   1.0677 0.9541273 1.698476 
1 1 1  -25   25   27 o   5.0635   0.9692   29.979   10.829   42.725   14.870   15.588   15.800   6.1587   1.2499   3.9683   1.4817 2.190459 1.938475 
1 1 1  -25   25   28 o   8.4633   0.7978   80.963   12.513  101.692   17.198   57.647   18.240   9.8319   0.8746   7.0947   1.3345 2.737175 1.595536 
1 1 1  -25   25   29 o   9.6916   0.6752  101.349   12.920  114.518   17.873   86.933   18.699   10.418   0.8578   8.9654   1.0429 1.452382 1.350321 
1 1 1  -25   25   30 o   7.9423   0.7651   69.280   11.971   56.061   16.781   82.976   17.081   7.1015   1.1815   8.7831   0.9724 -1.681626 1.530178 
1 1 1  -25   25   31 o   3.2157   0.9250   2.6185   10.541   17.974   14.837 -13.0331   14.979   3.9909   1.4450   2.4405   1.1552 1.550379 1.850001 
1 1 1  -25   26    1 o   10.049   1.2031  119.296   19.887  128.925   23.265   93.170   38.322   11.183   1.0402   8.9156   2.1697 2.267428 2.406188 
1 1 1  -25   26    2 f   9.0481   1.0735   66.236   16.592   45.058   18.664  146.080   36.239   6.3991   1.4867   11.697   1.5490 -5.298160 2.147034 
1 1 1  -25   26    3 o   3.5939   1.0350   3.5256   13.258   17.211   14.431 -70.5518   33.575   4.1690   1.4324   3.0188   1.4943 1.150184 2.069978 
1 1 1  -25   26    4 o   5.8999   1.3405   24.665   15.734   13.423   17.580   69.928   35.276   4.0721   1.5534   7.7277   2.1850 -3.655621 2.680919 
1 1 1  -25   26    5 o   5.2394   1.2663   9.9483   16.319  -7.9443   18.895   62.466   32.371   3.1377   1.4166   7.3411   2.0992 -4.203344 2.532507 
1 1 1  -25   26    6 o   7.2958   1.3167   52.909   17.189   44.614   19.707   79.290   35.144   6.3456   1.5630   8.2459   2.1194 -1.900234 2.633435 
1 1 1  -25   26    7 o   6.7665   1.1921   60.686   17.268   76.422   19.814   10.976   35.215   8.5799   1.1546   4.9530   2.0859 3.626902 2.384127 
1 1 1  -25   26    8 o   5.6201   1.1634   35.292   14.051   40.265   18.679   28.811   21.324   6.0275   1.5429   5.2126   1.7416 0.8148513 2.326804 
1 1 1  -25   26    9 o   4.6018   1.1135   21.518   12.375   19.010   17.689   23.923   17.320   4.4332   1.5810   4.7704   1.5686 -0.3372574 2.227085 
1 1 1  -25   26   10 o   8.2475   1.0345   75.991   15.265   66.742   26.814   80.425   18.568   7.6743   1.7813   8.8206   1.0525 -1.146286 2.069004 
1 1 1  -25   26   11 o   8.7568   0.9051   77.689   15.366   92.541   25.803   69.528   19.127   9.3473   1.3803   8.1663   1.1711 1.181007 1.810130 
1 1 1  -25   26   12 o   3.4895   1.0524   3.1596   12.007  -1.7186   22.828   5.0250   14.117   3.6924   1.6178   3.2866   1.3466 0.4058487 2.104897 
1 1 1  -25   26   13 o   3.2482   1.0126  -1.9222   11.628  -1.1140   21.975  -2.2366   13.704   3.6474   1.5929   2.8490   1.2507 0.7983961 2.025258 
1 1 1  -25   26   14 o   8.1177   0.9050   65.524   14.131   84.399   24.416   56.017   17.328   8.9172   1.3691   7.3183   1.1839 1.598868 1.809959 
1 1 1  -25   26   15 o   5.5519   1.0853   36.072   12.799   22.408   21.400   43.682   15.970   4.7757   1.7344   6.3280   1.3052 -1.552349 2.170622 
1 1 1  -25   26   16 o   5.0178   1.2612   26.032   16.621   35.092   20.550   8.8976   28.262   5.5904   1.6926   4.4452   1.8701 1.145206 2.522355 
1 1 1  -25   26   17 o   14.017   0.7655  200.695   18.685  196.387   21.576  213.618   37.373   13.861   0.7783   14.173   1.3185 -0.3114338 1.531031 
1 1 1  -25   26   18 o   8.4443   1.1191   82.209   15.041   84.606   17.024   73.680   32.107   9.0461   0.9410   7.8426   2.0309 1.203534 2.238294 
1 1 1  -25   26   19 o   7.3175   1.1183   61.461   13.274   62.674   14.845   56.623   29.643   7.7746   0.9547   6.8603   2.0227 0.9143834 2.236665 
1 1 1  -25   26   20 o   16.657   0.7052  290.069   20.168  290.964   23.270  287.368   40.430   16.887   0.6890   16.427   1.2306 0.4599514 1.410382 
1 1 1  -25   26   21 o   6.6603   0.9007   50.368   11.503   33.997   16.828   64.727   15.760   5.4569   1.4968   7.8637   1.0021 -2.406843 1.801308 
1 1 1  -25   26   22 o   12.337   0.5895  158.265   14.378  188.334   20.599  129.698   20.077   13.520   0.7618   11.155   0.8999 2.365090 1.179061 
1 1 1  -25   26   23 o   9.9833   0.6529  104.352   13.028  109.681   18.747   99.374   18.119   10.233   0.9160   9.7334   0.9307 0.4998283 1.305868 
1 1 1  -25   26   24 o   6.6975   0.9118   53.260   11.657   31.036   17.331   71.617   15.752   5.1486   1.5534   8.2465   0.9550 -3.097845 1.823509 
1 1 1  -25   26   25 o   18.450   0.5185  352.497   19.076  377.002   26.722  327.032   27.240   19.133   0.6983   17.767   0.7666 1.365768 1.036947 
1 1 1  -25   26   26 o   5.9689   0.9783   41.419   11.452   42.202   16.262   40.648   16.131   6.0290   1.3786   5.9089   1.3885 0.1201510 1.956666 
1 1 1  -25   26   27 o   5.0555   0.9596   29.998   11.025   46.672   15.399   12.459   15.794   6.3953   1.2487   3.7158   1.4575 2.679518 1.919279 
1 1 1  -25   26   28 o   4.4876   0.9961   22.782   11.152   36.487   15.349   7.4589   16.230   5.5406   1.3880   3.4347   1.4290 2.105992 1.992175 
1 1 1  -25   26   29 o   11.676   0.5994  144.898   13.972  149.191   19.400  140.272   20.139   11.880   0.8165   11.471   0.8778 0.4087276 1.198829 
1 1 1  -25   26   30 o   3.6805   0.9989   13.738   10.361   15.867   14.534   11.537   14.776   3.8212   1.4222   3.5398   1.4030 0.2814391 1.997707 
1 1 1  -25   27    1 o   4.6633   1.2220   19.843   15.056   16.018   19.947   24.908   22.953   4.3377   1.6547   4.9888   1.7986 -0.6511269 2.443952 
1 1 1  -25   27    2 o   2.9323   0.9583 -12.3230   12.245 -15.0951   14.926  -6.6170   21.415   2.4710   1.1646   3.3936   1.5222 -0.9226036 1.916573 
1 1 1  -25   27    3 o   6.9693   1.0385   52.449   13.579   49.381   16.945   57.955   22.701   6.7461   1.3031   7.1926   1.6173 -0.4465137 2.076950 
1 1 1  -25   27    4 o   11.359   0.7140  133.236   16.157  132.815   21.903  133.739   23.931   11.356   0.9644   11.363   1.0530 -0.7701874E-02 1.427907 
1 1 1  -25   27    5 o   9.4160   0.8222   92.469   15.470   91.183   21.372   93.883   22.421   9.3541   1.1424   9.4778   1.1828 -0.1237173 1.644430 
1 1 1  -25   27    6 o   8.9426   1.1590   84.726   17.602   81.208   20.261   95.554   35.542   8.8254   1.1479   9.0598   2.0137 -0.2344923 2.317932 
1 1 1  -25   27    7 o   17.432   0.7599  318.348   23.705  322.509   28.037  307.914   44.396   17.780   0.7884   17.085   1.2993 0.6950760 1.519825 
1 1 1  -25   27    8 o   5.9734   1.2346   43.574   16.067   52.127   18.698   19.429   31.415   6.8934   1.4039   5.0534   2.0313 1.839921 2.469251 
1 1 1  -25   27    9 o   19.930   0.8258  417.838   32.485  434.518   43.209  396.153   49.268   20.470   1.0554   19.391   1.2704 1.079233 1.651621 
1 1 1  -25   27   10 o   6.0448   1.4026   37.539   19.700   23.706   25.111   59.677   31.768   4.9880   1.8668   7.1017   2.0939 -2.113707 2.805260 
1 1 1  -25   27   11 o   4.8296   1.3409   19.329   18.499   19.305   23.356   19.369   30.304   4.6739   1.7887   4.9854   1.9982 -0.3114877 2.681806 
1 1 1  -25   27   12 o   10.793   1.0896  130.100   21.873  139.176   27.943  115.741   35.148   11.501   1.2148   10.085   1.8091 1.416060 2.179125 
1 1 1  -25   27   13 o   5.3225   1.3002   20.794   17.884   1.1141   22.263   56.596   30.028   3.7378   1.6181   6.9072   2.0356 -3.169349 2.600332 
1 1 1  -25   27   14 o   8.2226   0.9728   71.937   15.548   83.288   24.075   63.815   20.364   8.8230   1.3644   7.6223   1.3869 1.200633 1.945513 
1 1 1  -25   27   15 o   6.8521   1.3053   54.604   17.640   54.156   21.593   55.503   30.585   6.9049   1.5956   6.7994   2.0663 0.1055436 2.610700 
1 1 1  -25   27   16 o   9.0920   0.9557   80.410   15.023   72.785   17.049  106.888   31.771   8.3559   1.0202   9.8281   1.6164 -1.472260 1.911386 
1 1 1  -25   27   17 o   8.4955   1.0548   76.526   14.984   73.169   17.143   87.392   30.843   8.3682   1.0243   8.6229   1.8443 -0.2547455 2.109604 
1 1 1  -25   27   18 o   15.037   0.6850  217.076   17.991  199.116   20.544  276.180   37.269   13.939   0.7369   16.134   1.1549 -2.195323 1.370015 
1 1 1  -25   27   19 o   10.788   0.8150  115.692   15.041  108.281   17.075  141.352   31.773   10.229   0.8346   11.346   1.4002 -1.116805 1.630073 
1 1 1  -25   27   20 o   12.039   0.7868  152.741   15.876  151.092   18.084  158.284   33.158   12.109   0.7467   11.969   1.3852 0.1400604 1.573660 
1 1 1  -25   27   21 o   10.572   0.6285  116.840   13.286  115.117   18.880  118.529   18.701   10.490   0.8999   10.655   0.8775 -0.1659060 1.256957 
1 1 1  -25   27   22 o   8.8844   0.7040   83.238   12.473   92.388   18.180   75.099   17.146   9.3558   0.9716   8.4130   1.0190 0.9428101 1.407956 
1 1 1  -25   27   23 o   11.188   0.6161  131.010   13.784  133.173   19.691  128.933   19.301   11.278   0.8730   11.099   0.8695 0.1789885 1.232123 
1 1 1  -25   27   24 o   8.0495   0.7537   69.525   12.118   73.400   17.697   66.103   16.629   8.2571   1.0716   7.8418   1.0603 0.4153328 1.507499 
1 1 1  -25   27   25 o   3.4333   0.9717   6.9219   10.518   17.267   15.693  -1.5177   14.174   4.0312   1.4820   2.8354   1.2571 1.195844 1.943331 
1 1 1  -25   27   26 o   3.5222   0.9473   9.6447   10.194  -3.2228   15.134   20.333   13.792   2.8380   1.2758   4.2063   1.4006 -1.368307 1.894509 
1 1 1  -25   27   27 o   6.5586   0.9354   50.526   12.080   71.824   17.513   31.195   16.685   8.0882   1.0826   5.0290   1.5257 3.059211 1.870799 
1 1 1  -25   27   28 o   5.2784   1.0653   34.838   11.808   33.263   16.580   36.458   16.821   5.1551   1.5107   5.4017   1.5024 -0.2466006 2.130553 
1 1 1  -25   28    1 o   11.030   0.7677  125.905   16.855  111.484   22.727  143.533   25.128   10.328   1.1003   11.732   1.0709 -1.404205 1.535412 
1 1 1  -25   28    2 o   16.363   0.5889  272.614   19.147  257.999   25.418  291.787   29.112   15.875   0.8006   16.850   0.8638 -0.9754620 1.177757 
1 1 1  -25   28    3 o   6.3831   1.0302   47.955   12.852   56.287   15.995   32.779   21.587   7.3437   1.0890   5.4226   1.7491 1.921068 2.060425 
1 1 1  -25   28    4 o   5.2420   1.1688   30.598   13.811   34.651   18.706   25.741   20.478   5.5484   1.5985   4.9356   1.7057 0.6128306 2.337669 
1 1 1  -25   28    5 o   12.991   0.6618  174.375   17.176  178.684   23.938  169.802   24.660   13.168   0.9089   12.814   0.9622 0.3542681 1.323653 
1 1 1  -25   28    6 o   3.6822   1.0734   2.8446   13.168  -7.4576   17.302   17.028   20.301   2.9767   1.3487   4.3876   1.6703 -1.410926 2.146837 
1 1 1  -25   28    7 o   16.169   0.5730  267.794   18.527  272.885   26.384  262.842   26.021   16.321   0.8083   16.016   0.8123 0.3050385 1.145964 
1 1 1  -25   28    8 o   7.4816   1.1055   65.324   15.094   53.528   27.014   70.678   18.200   6.7449   1.9138   8.2184   1.1072 -1.473495 2.211055 
1 1 1  -25   28    9 o   10.993   0.7932  122.870   16.523  138.959   29.017  115.150   20.100   11.439   1.2683   10.548   0.9528 0.8910694 1.586357 
1 1 1  -25   28   10 o   5.3302   1.1879   29.043   13.569   42.865   23.741   22.337   16.535   6.0792   1.8145   4.5812   1.5337 1.497918 2.375811 
1 1 1  -25   28   11 o   8.0487   1.0159   71.040   15.534   71.257   24.939   70.901   19.856   7.9164   1.6295   8.1810   1.2135 -0.2646117 2.031726 
1 1 1  -25   28   12 f   7.1745   1.2981   62.965   18.790   71.677   23.825   48.631   30.561   7.9747   1.5496   6.3743   2.0830 1.600356 2.596214 
1 1 1  -25   28   13 o   8.8410   1.1976   94.620   19.572  109.954   24.770   69.134   31.934   10.168   1.2180   7.5142   2.0624 2.653554 2.395189 
1 1 1  -25   28   14 o   5.1675   1.3147   28.809   16.912   29.374   20.966   27.757   28.612   5.1278   1.7269   5.2072   1.9828 -0.7938814E-01 2.629421 
1 1 1  -25   28   15 f   4.6763   1.1676   24.073   13.366   28.694   15.231   8.5968   27.872   5.0356   1.4399   4.3169   1.8385 0.7186975 2.335282 
1 1 1  -25   28   16 o   3.7963   1.1474   5.5598   12.869   4.3957   14.429   10.087   28.455   3.2182   1.3439   4.3744   1.8602 -1.156128 2.294859 
1 1 1  -25   28   17 o   9.6266   1.0995  118.281   15.873  128.665   18.083   83.411   33.137   11.143   0.8114   8.1098   2.0438 3.033677 2.198947 
1 1 1  -25   28   18 o   10.461   0.8135  106.326   14.558   96.630   16.450  141.355   31.266   9.6321   0.8539   11.289   1.3848 -1.656818 1.626925 
1 1 1  -25   28   19 o   6.5035   1.1302   49.178   12.821   49.237   14.400   48.951   28.154   6.7985   1.0591   6.2085   1.9970 0.5899692 2.260451 
1 1 1  -25   28   20 o   13.709   0.5565  195.875   15.158  205.764   20.663  184.353   22.303   14.119   0.7318   13.299   0.8385 0.8196487 1.112938 
1 1 1  -25   28   21 o   8.8041   0.7118   82.911   12.438   86.899   16.885   78.180   18.390   9.0756   0.9302   8.5325   1.0777 0.5431004 1.423611 
1 1 1  -25   28   22 o   3.5293   0.9948   7.6338   11.287   18.276   15.732  -3.6557   16.203   4.1217   1.4886   2.9368   1.3202 1.184846 1.989624 
1 1 1  -25   28   23 o   12.900   0.6120  175.744   15.729  195.191   22.473  157.072   22.021   13.632   0.8243   12.169   0.9048 1.463000 1.223990 
1 1 1  -25   28   24 o   12.637   0.6051  169.013   15.268  160.668   21.802  177.043   21.387   12.306   0.8858   12.968   0.8246 -0.6616926 1.210235 
1 1 1  -25   28   25 o   3.9992   1.0260   14.704   11.053   29.176   17.278   4.6789   14.381   4.8612   1.5645   3.1372   1.3277 1.723972 2.051930 
1 1 1  -25   28   26 o   4.4699   1.0133   20.738   11.373   40.704   17.391   5.8167   15.034   5.7148   1.5019   3.2250   1.3608 2.489871 2.026642 
1 1 1  -25   29    1 o   7.2064   1.0208   56.436   14.395   43.813   19.077   73.127   21.937   6.1828   1.5466   8.2299   1.3327 -2.047140 2.041636 
1 1 1  -25   29    2 f   4.8573   1.1357   23.694   12.649   16.438   15.863   36.364   20.960   4.1052   1.4929   5.6095   1.7119 -1.504299 2.271373 
1 1 1  -25   29    3 o   13.395   0.6227  187.635   16.428  201.290   21.970  170.316   24.742   13.999   0.7847   12.790   0.9672 1.209306 1.245493 
1 1 1  -25   29    4 o   6.2558   1.1073   44.788   13.790   43.801   18.768   45.947   20.330   6.1970   1.5247   6.3146   1.6060 -0.1175785 2.214533 
1 1 1  -25   29    5 o   9.9437   0.7594  103.759   15.091  100.390   20.858  107.459   21.862   9.7778   1.0666   10.110   1.0812 -0.3317327 1.518800 
1 1 1  -25   29    6 o   8.4834   0.8229   76.598   13.888   83.588   19.410   69.266   19.879   8.9115   1.0890   8.0553   1.2339 0.8561401 1.645741 
1 1 1  -25   29    7 o   8.1534   1.0574   75.515   15.571   70.029   27.324   78.154   18.950   7.6973   1.8060   8.6095   1.1005 -0.9121356 2.114882 
1 1 1  -25   29    8 o   11.799   0.7648  144.340   16.966  153.639   29.845  139.900   20.623   11.977   1.2459   11.621   0.8873 0.3567362 1.529574 
1 1 1  -25   29    9 o   8.4796   1.0528   92.116   15.255   52.317   26.485  111.873   18.661   6.5767   1.9042   10.382   0.8987 -3.805782 2.105628 
1 1 1  -25   29   10 o   5.8792   1.1428   42.648   14.231   26.932   24.353   50.796   17.536   5.0175   1.8459   6.7409   1.3478 -1.723438 2.285616 
1 1 1  -25   29   11 o   4.5840   1.1595   19.362   13.767   34.684   21.687   9.0208   17.817   5.4416   1.7530   3.7264   1.5182 1.715186 2.319030 
1 1 1  -25   29   12 o   8.0926   1.0928   74.185   17.298   64.457   23.513   85.662   25.539   7.4115   1.6305   8.7737   1.4554 -1.362227 2.185611 
1 1 1  -25   29   13 o   5.9754   1.7509   43.145   22.273   43.145   22.273   0.0000   0.0000   5.9754   1.7509  ?   ?       ?      ? 
1 1 1  -25   29   14 o   4.2861   1.4584   20.040   14.955   20.040   14.955   0.0000   0.0000   4.2861   1.4584  ?   ?       ?      ? 
1 1 1  -25   29   15 o   9.9271   0.8945  103.090   17.760  103.090   17.760   0.0000   0.0000   9.9271   0.8945  ?   ?       ?      ? 
1 1 1  -25   29   16 o   21.548   0.7038  477.849   30.332  477.849   30.332   0.0000   0.0000   21.548   0.7038  ?   ?       ?      ? 
1 1 1  -25   29   17 o   7.7512   1.1091   87.064   14.629  102.183   16.761   38.711   29.974   9.8956   0.8469   5.6068   2.0501 4.288828 2.218149 
1 1 1  -25   29   18 o   10.114   0.9007  112.495   14.704  112.451   16.590  112.658   31.757   10.396   0.7979   9.8315   1.6151 0.5648670 1.801412 
1 1 1  -25   29   19 o   4.7726   1.2139   21.168   13.026   14.959   14.888   41.429   26.894   3.8628   1.4391   5.6825   1.9552 -1.819737 2.427734 
1 1 1  -25   29   20 o   2.8988   0.9616 -10.9051   12.412 -11.5412   14.560  -9.2137   23.743   2.4770   1.1620   3.3207   1.5325 -0.8436933 1.923234 
1 1 1  -25   29   21 o   3.3577   1.0490  -8.5373   12.699 -19.0572   14.869   19.820   24.412   2.2759   1.0969   4.4395   1.7885 -2.163566 2.098085 
1 1 1  -25   29   22 o   4.0223   1.1668   13.027   14.103   9.9362   17.032   19.768   25.154   3.6104   1.4792   4.4341   1.8049 -0.8237100 2.333639 
1 1 1  -25   29   23 o   6.6624   1.2003   56.894   15.301   56.507   18.400   57.762   27.545   6.8926   1.3829   6.4322   1.9623 0.4604177 2.400652 
1 1 1  -25   29   24 o   4.2459   1.1292   20.632   14.207   29.878   17.003  -0.7560   25.861   4.8758   1.5502   3.6160   1.6424 1.259792 2.258491 
1 1 1  -25   30    1 o   9.1345   0.7829   90.382   14.049   97.814   18.787   80.955   21.160   9.6328   0.9752   8.6362   1.2251 0.9966154 1.565815 
1 1 1  -25   30    2 o   8.8135   0.7674   82.329   13.438   78.382   17.850   87.492   20.415   8.5945   1.0384   9.0324   1.1301 -0.4379196 1.534761 
1 1 1  -25   30    3 o   4.5799   1.0835   22.086   11.383   17.375   14.270   30.327   18.873   4.0614   1.4227   5.0985   1.6345 -1.037107 2.166994 
1 1 1  -25   30    4 o   6.9324   1.0116   55.712   13.782   70.840   19.176   39.547   19.822   8.1024   1.1833   5.7625   1.6409 2.339910 2.023104 
1 1 1  -25   30    5 o   15.080   0.5927  236.425   17.874  230.630   25.166  242.324   25.390   14.889   0.8451   15.271   0.8313 -0.3824100 1.185461 
1 1 1  -25   30    6 o   3.2370   1.0349  -8.7278   12.987   7.4065   24.088 -15.3393   15.420   4.0018   1.7068   2.4721   1.1708 1.529693 2.069773 
1 1 1  -25   30    7 o   4.3168   1.1603   17.415   13.023   22.448   23.410   15.159   15.671   4.6800   1.7908   3.9536   1.4757 0.7264013 2.320511 
1 1 1  -25   30    8 o   5.9998   1.1749   43.175   14.068   41.651   24.930   43.886   17.040   5.8191   1.8800   6.1805   1.4097 -0.3613782 2.349803 
1 1 1  -25   30    9 o   13.101   0.7219  182.043   17.940  181.333   30.473  182.420   22.195   12.960   1.1756   13.241   0.8381 -0.2809219 1.443763 
1 1 1  -25   30   10 o   2.6807   0.9132 -26.1004   14.538 -30.4550   20.391 -21.5976   20.735   2.5638   1.2472   2.7977   1.3342 -0.2338791 1.826357 
1 1 1  -25   30   11 o   8.0575   1.1375   79.992   17.859  109.366   24.467   46.494   26.128   10.028   1.2200   6.0871   1.9202 3.940837 2.274995 
1 1 1  -25   30   12 o   14.634   0.6671  218.483   19.176  265.468   30.884  189.003   24.463   15.849   0.9743   13.418   0.9116 2.430962 1.334262 
1 1 1  -25   30   13 f   4.6527   1.1506   25.342   13.516   31.325   15.498   6.3451   27.618   5.1838   1.4422   4.1216   1.7932 1.062220 2.301195 
1 1 1  -25   30   14 o   3.9403   1.1155   13.404   12.851   17.840   14.641  -1.4840   26.819   4.0811   1.4402   3.7994   1.7039 0.2816854 2.230965 
1 1 1  -25   30   15 o   4.3042   1.0979   18.842   14.349   32.669   16.865 -17.4160   27.310   5.2384   1.5203   3.3701   1.5843 1.868281 2.195794 
1 1 1  -25   30   16 o   3.5137   1.0927  -1.2067   13.369  -7.1923   15.717   14.454   25.423   2.7514   1.2613   4.2761   1.7846 -1.524744 2.185395 
1 1 1  -25   30   17 o   10.125   1.1293  147.145   16.961  172.613   19.760   75.874   33.057   12.862   0.7682   7.3882   2.1240 5.473644 2.258606 
1 1 1  -25   30   18 o   11.297   0.6132  133.928   13.799  119.830   18.660  150.941   20.498   10.639   0.8769   11.955   0.8573 -1.316194 1.226349 
1 1 1  -25   30   19 o   7.8694   0.8268   70.589   12.312   82.434   16.773   56.755   18.128   8.7678   0.9565   6.9710   1.3490 1.796796 1.653698 
1 1 1  -25   30   20 o   6.2817   0.9499   47.471   11.884   61.720   16.480   32.035   17.152   7.4838   1.1011   5.0797   1.5482 2.404080 1.899832 
1 1 1  -25   30   21 o   11.289   0.6194  136.533   13.945  142.709   19.353  129.864   20.112   11.588   0.8350   10.990   0.9150 0.5987234 1.238782 
1 1 1  -25   31    1 o   3.5969   0.9504   8.6682   11.006   22.854   14.012 -14.1852   17.785   4.4707   1.4056   2.7232   1.2797 1.747561 1.900865 
1 1 1  -25   31    2 o   6.8387   0.9538   53.831   12.523   58.043   16.360   47.870   19.460   7.3342   1.1153   6.3432   1.5477 0.9909859 1.907685 
1 1 1  -25   31    3 o   7.3730   0.9073   60.053   13.029   52.136   17.531   69.819   19.472   6.7568   1.3446   7.9891   1.2186 -1.232254 1.814668 
1 1 1  -25   31    4 o   8.7164   1.0879   91.938   16.985   76.314   29.048  100.054   20.937   7.7821   1.8861   9.6508   1.0847 -1.868743 2.175740 
1 1 1  -25   31    5 o   6.7335   1.1442   51.663   14.319   63.179   25.966   46.631   17.165   7.1119   1.8184   6.3551   1.3892 0.7568555 2.288375 
1 1 1  -25   31    6 o   7.5395   1.0371   61.654   14.212   80.020   25.737   53.598   17.046   8.1917   1.6283   6.8872   1.2848 1.304526 2.074128 
1 1 1  -25   31    7 o   3.4358   1.0524   2.3661   12.622   7.5073   21.869  -0.2021   15.456   3.8373   1.6312   3.0343   1.3302 0.8030546 2.104875 
1 1 1  -25   31    8 o   4.9722   1.1190   30.675   13.410   13.044   23.720   38.957   16.257   4.1725   1.7311   5.7719   1.4184 -1.599437 2.238020 
1 1 1  -25   31    9 o   3.9260   1.0820   11.194   13.801 -10.4410   21.964   25.309   17.741   3.1791   1.4695   4.6729   1.5885 -1.493807 2.163962 
1 1 1  -25   31   10 o   3.5873   1.0213   0.6885   14.170 -40.4968   23.630   23.814   17.707   2.6178   1.2878   4.5567   1.5855 -1.938899 2.042581 
1 1 1  -25   31   11 o   6.8122   1.1832   54.705   15.508   68.693   26.105   47.077   19.278   7.3812   1.7874   6.2433   1.5509 1.137894 2.366429 
1 1 1  -25   31   12 o   7.2005   1.3571   69.085   20.093   76.598   26.846   59.517   30.297   7.8137   1.7601   6.5873   2.0662 1.226462 2.714270 
1 1 1  -25   31   13 o   4.6113   1.2171   24.042   14.332   24.448   16.982   23.036   26.720   4.5601   1.5541   4.6625   1.8737 -0.1023817 2.434293 
1 1 1  -25   31   14 f   5.7875   1.2551   41.018   14.763   38.226   17.311   48.462   28.268   5.6075   1.5100   5.9675   2.0052 -0.3600206 2.510142 
1 1 1  -25   31   15 o   7.4099   1.1294   66.120   14.444   65.487   16.602   68.093   29.298   7.7517   1.0709   7.0682   1.9888 0.6835113 2.258740 
1 1 1  -25   31   16 o   3.5994   1.0390   9.0168   12.776   18.466   14.674 -20.5926   25.976   4.0556   1.4407   3.1433   1.4974 0.9123425 2.077926 
1 1 1  -25   31   17 o   6.3268   1.1720   46.196   13.617   39.733   15.809   64.779   26.807   5.7447   1.3908   6.9089   1.8868 -1.164190 2.344032 
1 1 1  -25   31   18 o   5.1005   0.9438   30.576   10.926   12.118   15.134   50.670   15.791   3.5986   1.4219   6.6024   1.2414 -3.003759 1.887569 
1 1 1  -25   32    1 f   10.588   0.7022  118.110   14.571   89.711   19.300  155.754   22.220   9.0841   1.0623   12.092   0.9188 -3.008171 1.404481 
1 1 1  -25   32    2 o   6.5309   0.9857   50.316   12.325   50.617   16.068   49.885   19.209   6.6481   1.2545   6.4137   1.5206 0.2343431 1.971313 
1 1 1  -25   32    3 o   5.8252   1.2432   42.793   15.200   45.996   26.025   41.135   18.726   5.8743   1.9224   5.7761   1.5768 0.9824228E-01 2.486323 
1 1 1  -25   32    4 o   2.9402   0.9853 -14.1490   12.336  -2.1862   25.969 -17.6347   14.018   3.6555   1.6546   2.2248   1.0705 1.430669 1.970692 
1 1 1  -25   32    5 o   9.3910   1.0236  110.302   15.834   84.616   29.269  120.930   18.827   8.0982   1.8479   10.684   0.8811 -2.585683 2.047225 
1 1 1  -25   32    6 o   5.5168   1.1521   39.557   13.515   29.453   25.400   43.548   15.963   4.9356   1.8709   6.0980   1.3450 -1.162414 2.304197 
1 1 1  -25   32    7 o   7.6983   1.0549   64.911   14.654   89.004   27.094   54.948   17.422   8.5048   1.6524   6.8917   1.3119 1.613178 2.109883 
1 1 1  -25   32    8 o   5.1593   1.1985   31.015   14.282   46.110   22.981   21.516   18.230   5.9601   1.7867   4.3584   1.5981 1.601692 2.397066 
1 1 1  -25   32    9 o   4.9720   1.1261   25.449   13.457   50.831   21.898   10.047   17.059   6.3240   1.6963   3.6200   1.4814 2.704015 2.252129 
1 1 1  -25   32   10 o   12.447   0.7743  167.816   18.283  176.579   31.399  163.320   22.489   12.519   1.2540   12.375   0.9086 0.1442080 1.548625 
1 1 1  -25   32   11 o   7.5976   1.2219   78.608   19.724  109.148   26.528   40.853   29.496   9.7260   1.3638   5.4692   2.0279 4.256783 2.443807 
1 1 1  -25   32   12 o   3.1640   0.9770  -1.1996   12.906   11.674   15.098 -36.1477   24.875   3.5861   1.4192   2.7420   1.3433 0.8440764 1.954052 
1 1 1  -25   32   13 o   4.8153   1.1420   30.735   13.740   37.357   15.928   11.483   27.160   5.5297   1.4297   4.1009   1.7812 1.428761 2.284029 
1 1 1  -25   32   14 o   5.5310   1.1566   41.824   13.612   45.865   15.674   29.428   27.453   6.2298   1.3000   4.8322   1.9132 1.397584 2.313130 
1 1 1  -25   32   15 o   4.6552   1.2109   24.231   13.417   19.823   15.618   36.645   26.212   4.1277   1.4841   5.1826   1.9136 -1.054911 2.421715 
1 1 1  -25   33    1 o   3.5328   1.0553   7.5662   12.925   13.304   18.632   2.2427   17.946   3.8164   1.5534   3.2493   1.4287 0.5670462 2.110559 
1 1 1  -25   33    2 o   3.8848   1.1782   10.591   15.259   12.448   28.269   9.8274   18.126   4.1559   1.8111   3.6137   1.5074 0.5421383 2.356337 
1 1 1  -25   33    3 o   3.0491   0.9992  -7.3099   12.117   3.4128   24.745 -10.6922   13.898   3.6930   1.6478   2.4052   1.1306 1.287813 1.998312 
1 1 1  -25   33    4 o   3.1412   1.0093  -1.0835   12.252  -7.2869   25.318   0.8134   14.001   3.3949   1.5723   2.8874   1.2660 0.5074637 2.018584 
1 1 1  -25   33    5 o   4.4334   1.1710   17.139   12.376   41.668   25.557   9.6254   14.145   5.4794   1.9048   3.3874   1.3625 2.092003 2.341986 
1 1 1  -25   33    6 o   6.9746   1.0634   72.333   13.976   32.601   27.189   86.600   16.293   4.9763   1.9233   8.9729   0.9079 -3.996623 2.126799 
1 1 1  -25   33    7 o   6.8471   1.0570   68.828   15.048   25.224   26.249   90.172   18.365   4.6155   1.8563   9.0786   1.0115 -4.463043 2.113955 
1 1 1  -25   33    8 o   9.9440   0.9389  120.245   16.683   95.573   27.258  135.024   21.097   8.7178   1.6231   11.170   0.9443 -2.452521 1.877782 
1 1 1  -24    0    1 o   13.109   0.8590  177.436   21.972  170.023   32.141  183.939   30.106   12.823   1.2826   13.395   1.1429 -0.000000 0.000000 
1 1 1  -24    0    2 f   21.030   0.7406  445.857   30.922  462.931   45.316  430.980   42.299   21.405   1.0645   20.655   1.0298 -0.000000 0.000000 
1 1 1  -24    0    3 o   17.677   0.7705  318.464   26.859  297.225   39.102  337.435   36.957   17.095   1.1558   18.260   1.0192 -0.000000 0.000000 
1 1 1  -24    0    4 f   4.4319   1.5310   28.400   16.210   36.267   24.225   22.020   21.814   4.9729   2.2557   3.8910   2.0706 -0.000000 0.000000 
1 1 1  -24    0    5 o   23.495   0.7479  561.799   34.662  498.674   50.374  618.563   47.769   22.206   1.1411   24.784   0.9670 -0.000000 0.000000 
1 1 1  -24    0    6 o   13.426   0.8320  187.141   21.626  167.474   32.085  203.514   29.275   12.721   1.2916   14.130   1.0492 -0.000000 0.000000 
1 1 1  -24    0    7 o   14.103   0.7917  202.072   21.930  225.001   32.414  182.719   29.779   14.854   1.1052   13.352   1.1339 -0.000000 0.000000 
1 1 1  -24    0    8 o   16.908   0.7915  296.040   25.839  260.071   39.521  322.897   34.149   15.946   1.2572   17.869   0.9619 -0.000000 0.000000 
1 1 1  -24    0    9 o   4.0940   1.5151   21.774   15.980   35.265   26.889   14.407   19.870   4.8614   2.3608   3.3266   1.8997 -0.000000 0.000000 
1 1 1  -24    0   10 o   30.505   0.7568  938.967   45.896  910.573   67.054  963.994   62.953   30.059   1.1189   30.951   1.0195 -0.000000 0.000000 
1 1 1  -24    0   11 o   14.882   0.7816  224.925   22.674  231.878   35.177  219.984   29.657   15.059   1.1849   14.704   1.0197 -0.000000 0.000000 
1 1 1  -24    0   12 o   51.079   0.9514  2626.87   96.993  2747.08  139.311  2513.78  135.121   52.217   1.3359   49.941   1.3551 -0.000000 0.000000 
1 1 1  -24    0   13 o   2.3085   1.1048  -9.0378   13.821  -5.9130   24.185 -10.5531   16.842   2.6365   1.7463   1.9806   1.3536 -0.000000 0.000000 
1 1 1  -24    0   14 o   44.162   0.8683  1965.70   76.494  1934.78  109.910  1994.76  106.526   43.817   1.2565   44.508   1.1987 -0.000000 0.000000 
1 1 1  -24    0   15 f   40.718   0.8319  1674.26   67.430  1581.34   97.170  1760.56   93.649   39.609   1.2293   41.826   1.1213 -0.000000 0.000000 
1 1 1  -24    0   16 o   17.058   0.6814  295.841   22.954  279.227   33.575  310.423   31.454   16.589   1.0208   17.526   0.9028 -0.000000 0.000000 
1 1 1  -24    0   17 o   22.158   0.6726  494.537   29.622  504.405   43.480  485.990   40.466   22.360   0.9765   21.956   0.9253 -0.000000 0.000000 
1 1 1  -24    0   18 o   31.053   0.7162  967.980   44.305  1037.86   64.704  906.289   60.793   32.109   1.0098   29.997   1.0160 -0.000000 0.000000 
1 1 1  -24    0   19 o   10.023   0.8240  104.886   15.815  105.665   23.788  104.270   21.172   10.030   1.2363   10.015   1.0897 -0.000000 0.000000 
1 1 1  -24    0   20 o   9.8340   0.9874  110.802   15.946   70.340   23.931  143.117   21.386   7.8301   1.7497   11.838   0.9159 -0.000000 0.000000 
1 1 1  -24    0   21 o   18.403   0.6653  344.097   24.166  326.521   35.797  358.815   32.757   17.951   1.0043   18.854   0.8730 -0.000000 0.000000 
1 1 1  -24    0   22 o   5.2683   1.3143   36.838   12.578   35.951   18.513   37.598   17.143   5.1403   1.9283   5.3964   1.7864 -0.000000 0.000000 
1 1 1  -24    0   23 o   11.644   0.7319  140.572   16.564  127.005   24.224  152.486   22.701   11.071   1.1203   12.216   0.9420 -0.000000 0.000000 
1 1 1  -24    0   24 o   37.290   0.7757  1404.52   57.641  1361.38   83.178  1444.37   79.951   36.726   1.1349   37.854   1.0579 -0.000000 0.000000 
1 1 1  -24    0   25 o   13.916   0.6842  197.075   18.751  200.485   27.915  194.271   25.313   14.015   1.0078   13.816   0.9256 -0.000000 0.000000 
1 1 1  -24    0   26 o   6.7312   1.1546   52.457   13.435   66.397   20.281   41.557   17.935   7.7320   1.4646   5.7304   1.7853 -0.000000 0.000000 
1 1 1  -24    0   27 o   3.3426   1.2123   14.176   12.121  -1.0217   18.138   26.441   16.294   2.4133   1.5680   4.2720   1.8493 -0.000000 0.000000 
1 1 1  -24    0   28 o   18.697   0.6524  353.270   24.206  361.561   35.592  346.134   33.019   18.896   0.9472   18.498   0.8973 -0.000000 0.000000 
1 1 1  -24    0   29 o   3.9641   1.2563   20.549   13.124   2.4191   18.779   37.853   18.347   2.6033   1.6539   5.3249   1.8914 -0.000000 0.000000 
1 1 1  -24    0   30 o   1.7437   1.2126 -13.3483   14.996   0.0000   0.0000 -13.3483   14.996   1.7437   1.2126   1.7437   1.2126 -0.000000 0.000000 
1 1 1  -24    0   31 o   36.467   1.0634  1343.23   77.409   0.0000   0.0000  1343.23   77.409   36.467   1.0634   36.467   1.0634 -0.000000 0.000000 
1 1 1  -24    0   32 f   1.2647   0.9283 -42.2937   15.623   0.0000   0.0000 -42.2937   15.623   1.2647   0.9283   1.2647   0.9283 -0.000000 0.000000 
1 1 1  -24    0   33 o   14.600   0.9764  217.563   28.216   0.0000   0.0000  217.563   28.216   14.600   0.9764   14.600   0.9764 -0.000000 0.000000 
1 1 1  -24    0   34 o   7.1503   1.6911   59.869   21.000   59.869   21.000   0.0000   0.0000   7.1503   1.6911   7.1503   1.6911 -0.000000 0.000000 
1 1 1  -24    0   35 o   6.7299   1.7779   54.756   20.674   54.756   20.674   0.0000   0.0000   6.7299   1.7779   6.7299   1.7779 -0.000000 0.000000 
1 1 1  -24    0   36 o   10.846   1.1328  123.022   23.958  123.022   23.958   0.0000   0.0000   10.846   1.1328   10.846   1.1328 -0.000000 0.000000 
1 1 1  -24    0   37 o   3.8508   1.9462   22.824   18.605   22.824   18.605   0.0000   0.0000   3.8508   1.9462   3.8508   1.9462 -0.000000 0.000000 
1 1 1  -24    0   38 o   3.1904   1.2745   9.3815   13.573  -3.4736   18.049   26.110   20.590   2.2843   1.5116   4.0964   2.0525 -0.000000 0.000000 
1 1 1  -24    0   39 o   8.5705   1.1173   86.610   16.004  105.408   21.516   63.329   23.944   9.9967   1.1113   7.1444   1.9386 -0.000000 0.000000 
1 1 1  -24    0   40 o   2.7323   1.1459   3.7930   12.661   18.707   16.930 -15.1327   19.071   3.4793   1.8317   1.9854   1.3775 -0.000000 0.000000 
1 1 1  -24    0   41 o   20.193   0.6817  417.610   27.379  409.214   38.118  426.557   39.350   19.985   0.9587   20.401   0.9694 -0.000000 0.000000 
1 1 1  -24    0   42 o   2.2766   1.0557  -1.5871   12.167   2.8603   16.088  -7.5290   18.596   2.3983   1.5265   2.1548   1.4586 -0.000000 0.000000 
1 1 1  -24    0   43 o   11.480   0.7882  140.100   17.624  142.635   24.024  137.144   25.935   11.631   1.0525   11.329   1.1735 -0.000000 0.000000 
1 1 1  -24    0   44 o   6.4421   1.2760   52.635   14.265   44.023   19.062   63.598   21.507   5.6696   1.8874   7.2146   1.7175 -0.000000 0.000000 
1 1 1  -24    0   45 o   2.4411   1.1114   2.8057   12.425   3.8791   16.392   1.3565   19.047   2.4234   1.5418   2.4588   1.6011 -0.000000 0.000000 
1 1 1  -24    0   46 o   2.2094   1.0256 -10.1598   11.760 -26.3353   15.332   12.952   18.328   1.4417   1.0406   2.9771   1.7677 -0.000000 0.000000 
1 1 1  -24    1    1 f   20.697   0.5262  429.665   21.782  430.123   30.745  429.203   30.865   20.708   0.7423   20.686   0.7460 0.2247238E-01 1.052436 
1 1 1  -24    1    2 o   10.003   0.6822  101.001   13.552   87.088   19.133  115.007   19.198   9.3057   1.0280   10.701   0.8970 -1.395308 1.364372 
1 1 1  -24    1    3 o   20.858   0.5201  436.308   21.697  436.949   30.813  435.678   30.558   20.873   0.7381   20.843   0.7330 0.2997398E-01 1.040266 
1 1 1  -24    1    4 o   51.029   0.6839  2617.01   69.794  2649.38   98.735  2584.68   98.673   51.346   0.9615   50.712   0.9729 0.6338310 1.367798 
1 1 1  -24    1    5 o   10.225   0.6489  105.725   13.171  118.307   18.407   92.524   18.855   10.856   0.8478   9.5943   0.9826 1.261816 1.297781 
1 1 1  -24    1    6 o   14.165   0.5529  201.351   15.659  204.710   22.040  197.926   22.252   14.285   0.7715   14.045   0.7922 0.2399349 1.105763 
1 1 1  -24    1    7 o   9.3622   0.6697   88.087   12.539   88.569   17.644   87.595   17.824   9.3884   0.9397   9.3360   0.9546 0.5243587E-01 1.339499 
1 1 1  -24    1    8 o   22.072   0.5144  488.611   22.709  491.279   32.161  485.958   32.069   22.132   0.7266   22.012   0.7284 0.1203403 1.028850 
1 1 1  -24    1    9 o   17.289   0.5225  299.926   18.062  304.179   25.318  295.518   25.774   17.414   0.7269   17.163   0.7509 0.2514248 1.045095 
1 1 1  -24    1   10 o   10.346   0.6848  110.123   13.581  147.903   19.381   73.671   19.037   12.139   0.7983   8.5522   1.1130 3.586682 1.369668 
1 1 1  -24    1   11 o   4.4683   1.0192   19.683   10.383   17.916   15.183   21.235   14.231   4.3532   1.4695   4.5834   1.4126 -0.2302046 2.038384 
1 1 1  -24    1   12 o   33.092   0.5413  1099.51   35.794  1042.60   50.486  1157.04   50.755   32.228   0.7833   33.956   0.7474 -1.728577 1.082613 
1 1 1  -24    1   13 f   4.2201   0.9574   15.613   10.098   28.117   14.269   3.0677   14.292   5.1782   1.3602   3.2620   1.3478 1.916192 1.914837 
1 1 1  -24    1   14 o   15.351   0.5019  236.191   15.398  229.288   21.318  243.723   22.266   15.117   0.7051   15.585   0.7143 -0.4678869 1.003713 
1 1 1  -24    1   15 o   4.3778   0.8912   18.914   9.1086   5.9116   13.154   30.893   12.626   3.3276   1.3222   5.4280   1.1953 -2.100456 1.782404 
1 1 1  -24    1   16 o   12.884   0.5004  166.552   12.895  166.886   18.186  166.215   18.286   12.897   0.7050   12.871   0.7104 0.2628231E-01 1.000826 
1 1 1  -24    1   17 o   11.951   0.5196  143.392   12.413  147.691   17.510  139.049   17.598   12.131   0.7217   11.770   0.7476 0.3617954 1.039118 
1 1 1  -24    1   18 o   11.607   0.5279  137.277   12.018  166.309   16.879  107.425   17.116   12.876   0.6555   10.338   0.8278 2.537222 1.055849 
1 1 1  -24    1   19 o   26.292   0.4794  693.912   25.206  681.652   35.652  706.166   35.642   26.059   0.6841   26.525   0.6718 -0.4662056 0.9587999 
1 1 1  -24    1   20 o   7.1503   0.6745   51.557   9.6368   53.834   13.590   49.255   13.667   7.3106   0.9295   6.9901   0.9776 0.3204961 1.348952 
1 1 1  -24    1   21 o   10.148   0.5408  104.332   10.870  118.796   15.195   89.172   15.556   10.879   0.6984   9.4180   0.8259 1.460607 1.081560 
1 1 1  -24    1   22 o   20.250   0.4594  411.492   18.605  416.559   26.292  406.410   26.332   20.375   0.6452   20.125   0.6542 0.2507038 0.9188445 
1 1 1  -24    1   23 o   7.9998   0.6096   64.357   9.7261   57.980   13.484   71.272   14.042   7.5856   0.8888   8.4140   0.8344 -0.8284698 1.219142 
1 1 1  -24    1   24 o   4.0236   0.8500   13.819   8.7194  -1.4212   12.298   29.226   12.365   2.7818   1.2034   5.2654   1.2008 -2.483567 1.700015 
1 1 1  -24    1   25 o   3.8888   0.9109   13.899   8.5692   20.622   12.286   7.5301   11.958   4.4575   1.2988   3.3200   1.2776 1.137533 1.821830 
1 1 1  -24    1   26 o   17.701   0.4592  314.695   16.249  301.341   22.805  328.465   23.158   17.318   0.6584   18.083   0.6403 -0.7649078 0.9184228 
1 1 1  -24    1   27 o   18.975   0.4586  361.964   17.393  374.219   24.467  349.446   24.729   19.302   0.6338   18.648   0.6631 0.6537342 0.9172533 
1 1 1  -24    1   28 o   16.549   0.4673  275.310   15.453  261.930   21.787  288.855   21.922   16.142   0.6749   16.955   0.6465 -0.8129902 0.9345338 
1 1 1  -24    1   29 f   13.205   0.6045  179.415   14.952  165.483   25.645  186.590   18.404   12.788   1.0027   13.623   0.6755 -0.8350487 1.208995 
1 1 1  -24    1   30 f   14.505   0.6521  212.694   18.915  207.593   26.647  217.874   26.855   14.328   0.9299   14.681   0.9146 -0.3531809 1.304299 
1 1 1  -24    1   31 o   19.499   0.6385  384.394   24.896  381.652   35.459  387.061   34.964   19.428   0.9126   19.570   0.8933 -0.1416779 1.277026 
1 1 1  -24    1   32 o   5.9911   1.1019   38.643   13.782   51.656   19.317   25.148   19.671   6.9623   1.4349   5.0198   1.6727 1.942493 2.203823 
1 1 1  -24    1   33 o   8.7112   1.2281   77.691   21.397   77.691   21.397   0.0000   0.0000   8.7112   1.2281  ?   ?       ?      ? 
1 1 1  -24    1   34 o   26.649   0.9732  721.675   51.872  721.675   51.872   0.0000   0.0000   26.649   0.9732  ?   ?       ?      ? 
1 1 1  -24    1   35 o   11.334   0.7663  131.310   17.360  125.413   24.453  137.304   24.651   11.073   1.1042   11.595   1.0630 -0.5225515 1.532663 
1 1 1  -24    1   36 o   8.4315   0.9113   74.387   14.872   61.687   20.436   88.686   21.684   7.5851   1.3986   9.2779   1.1686 -1.692772 1.822587 
1 1 1  -24    1   37 o   25.315   0.6065  662.247   28.692  624.099   49.671  681.350   35.149   24.674   1.0065   25.956   0.6771 -1.281527 1.213089 
1 1 1  -24    1   38 o   4.8297   0.9409   25.273   9.7658   15.928   14.093   33.905   13.545   4.0555   1.4143   5.6038   1.2412 -1.548308 1.881702 
1 1 1  -24    1   39 o   6.0398   0.8448   39.616   9.9361   51.923   14.006   27.145   14.098   7.0976   0.9866   4.9820   1.3715 2.115596 1.689551 
1 1 1  -24    1   40 o   5.6050   0.8729   34.338   9.8824   21.509   14.040   46.937   13.913   4.4814   1.4067   6.7285   1.0339 -2.247144 1.745769 
1 1 1  -24    1   41 o   4.0869   0.9510   16.996   9.2992   10.588   13.153   23.400   13.149   3.5564   1.3468   4.6174   1.3431 -1.061031 1.902015 
1 1 1  -24    1   42 f   9.3276   0.6004   89.884   11.197   87.760   15.859   91.994   15.812   9.2137   0.8606   9.4415   0.8374 -0.2278605 1.200779 
1 1 1  -24    1   43 o   7.3103   0.6964   56.362   10.181   57.245   14.395   55.477   14.400   7.3709   0.9765   7.2498   0.9931 0.1210470 1.392774 
1 1 1  -24    1   44 o   6.2854   0.7982   43.221   9.7849   47.481   13.830   38.953   13.845   6.6761   1.0358   5.8947   1.2148 0.7814207 1.596460 
1 1 1  -24    1   45 o   8.5844   0.6372   78.316   10.823   65.356   15.207   91.619   15.408   7.8228   0.9720   9.3460   0.8243 -1.523274 1.274438 
1 1 1  -24    1   46 o   2.3211   0.7585  -7.8580   8.3633 -12.6552   11.770  -2.9657   11.886   2.1190   1.0091   2.5232   1.1327 -0.4042058 1.516998 
1 1 1  -24    2    1 o   28.058   0.5367  789.685   30.116  773.676   42.420  805.954   42.763   27.770   0.7638   28.345   0.7543 -0.5744915 1.073473 
1 1 1  -24    2    2 o   33.026   0.5559  1094.51   36.711  1062.64   51.822  1126.61   52.012   32.542   0.7962   33.510   0.7761 -0.9681740 1.111874 
1 1 1  -24    2    3 o   18.093   0.5305  328.390   19.190  338.586   27.183  318.260   27.096   18.374   0.7397   17.812   0.7606 0.5615425 1.061003 
1 1 1  -24    2    4 o   17.034   0.5293  290.999   18.026  280.375   25.351  301.863   25.636   16.719   0.7582   17.349   0.7388 -0.6301594 1.058643 
1 1 1  -24    2    5 o   34.670   0.5616  1206.30   38.929  1175.03   55.034  1237.61   55.074   34.219   0.8041   35.121   0.7841 -0.9023399 1.123115 
1 1 1  -24    2    6 f   3.7209   0.9881   9.8664   10.121   5.3249   14.274   14.458   14.352   3.3999   1.3683   4.0419   1.4259 -0.6419802 1.976269 
1 1 1  -24    2    7 o   23.677   0.5113  562.263   24.208  572.802   34.250  551.742   34.220   23.899   0.7166   23.454   0.7295 0.4446869 1.022554 
1 1 1  -24    2    8 o   7.2617   0.8024   53.093   11.651   54.871   16.661   51.392   16.299   7.3809   1.1286   7.1425   1.1410 0.2384229 1.604891 
1 1 1  -24    2    9 o   37.856   0.5750  1438.55   43.536  1450.14   61.588  1426.97   61.550   38.009   0.8102   37.703   0.8163 0.3059921 1.150073 
1 1 1  -24    2   10 o   21.394   0.5022  459.117   21.479  443.737   30.316  474.619   30.436   21.033   0.7207   21.754   0.6995 -0.7215061 1.004363 
1 1 1  -24    2   11 o   25.417   0.5078  648.168   25.804  666.753   36.493  629.586   36.491   25.782   0.7077   25.051   0.7283 0.7311440 1.015534 
1 1 1  -24    2   12 o   37.822   0.5685  1436.33   43.004  1424.50   60.809  1448.18   60.824   37.665   0.8072   37.978   0.8008 -0.3129997 1.137038 
1 1 1  -24    2   13 o   45.314   0.6224  2064.30   56.382  1982.92   79.571  2146.36   79.903   44.413   0.8958   46.216   0.8645 -1.802406 1.244886 
1 1 1  -24    2   14 o   40.076   0.5800  1613.37   46.477  1567.98   65.476  1659.46   65.983   39.506   0.8287   40.646   0.8117 -1.139984 1.159956 
1 1 1  -24    2   15 o   36.454   0.5483  1334.24   39.977  1343.85   56.549  1324.64   56.522   36.586   0.7728   36.322   0.7781 0.2633476 1.096649 
1 1 1  -24    2   16 o   13.144   0.4976  173.293   13.080  170.320   18.347  176.366   18.653   13.029   0.7041   13.259   0.7034 -0.2292671 0.9952537 
1 1 1  -24    2   17 o   11.883   0.5209  141.742   12.375  136.100   17.414  147.498   17.589   11.644   0.7478   12.123   0.7254 -0.4791431 1.041823 
1 1 1  -24    2   18 o   20.966   0.4672  441.065   19.588  448.250   27.671  433.849   27.733   21.138   0.6545   20.794   0.6668 0.3435936 0.9343984 
1 1 1  -24    2   19 o   14.240   0.4849  204.200   13.752  224.740   19.387  183.400   19.510   14.966   0.6477   13.514   0.7218 1.451894 0.9698551 
1 1 1  -24    2   20 o   9.0809   0.5836   82.949   10.596   82.263   15.136   83.609   14.840   9.0433   0.8368   9.1185   0.8137 -0.7513332E-01 1.167242 
1 1 1  -24    2   21 o   15.875   0.4652  252.846   14.770  251.159   20.725  254.587   21.055   15.822   0.6550   15.929   0.6609 -0.1071014 0.9304758 
1 1 1  -24    2   22 o   26.353   0.4767  697.055   25.126  695.354   35.388  698.784   35.680   26.320   0.6723   26.385   0.6761 -0.6428337E-01 0.9534752 
1 1 1  -24    2   23 o   21.174   0.4591  450.202   19.442  451.328   27.596  449.093   27.397   21.201   0.6508   21.148   0.6477 0.5213928E-01 0.9182181 
1 1 1  -24    2   24 o   7.6604   0.6392   59.342   9.7593   64.247   13.703   54.294   13.902   7.9857   0.8580   7.3351   0.9476 0.6505575 1.278361 
1 1 1  -24    2   25 o   9.8012   0.5641   97.235   10.850   74.347   15.054  121.972   15.650   8.5877   0.8765   11.015   0.7104 -2.427045 1.128255 
1 1 1  -24    2   26 o   25.046   0.4697  630.943   23.505  657.686   33.041  603.542   33.445   25.587   0.6457   24.505   0.6824 1.082359 0.9394492 
1 1 1  -24    2   27 o   9.9463   0.5591  100.286   11.045  110.162   15.319   89.597   15.938   10.465   0.7320   9.4280   0.8452 1.036544 1.118118 
1 1 1  -24    2   28 o   19.282   0.4589  373.624   17.696  366.267   25.017  380.993   25.036   19.091   0.6552   19.473   0.6428 -0.3817749 0.9178953 
1 1 1  -24    2   29 o   10.881   0.6556  122.361   13.474  110.787   22.600  128.744   16.783   10.453   1.0810   11.309   0.7420 -0.8566179 1.311161 
1 1 1  -24    2   30 o   4.7408   0.9766   24.576   10.586   8.3572   17.804   33.446   13.166   3.8549   1.5362   5.6266   1.2062 -1.771763 1.953142 
1 1 1  -24    2   31 o   14.453   0.6759  211.382   19.486  191.173   27.181  232.753   27.951   13.737   0.9894   15.170   0.9213 -1.433513 1.351868 
1 1 1  -24    2   32 o   14.985   0.6739  227.522   20.185  217.145   28.262  238.327   28.838   14.634   0.9656   15.337   0.9402 -0.7026129 1.347730 
1 1 1  -24    2   33 o   3.4185   1.2959   8.7725   12.186   8.7725   12.186   0.0000   0.0000   3.4185   1.2959  ?   ?       ?      ? 
1 1 1  -24    2   34 o   11.172   0.7784  126.113   17.393  126.113   17.393   0.0000   0.0000   11.172   0.7784  ?   ?       ?      ? 
1 1 1  -24    2   35 o   13.127   0.7232  175.721   18.986  178.710   26.960  172.779   26.741   13.239   1.0182   13.015   1.0273 0.2237921 1.446401 
1 1 1  -24    2   36 o   18.697   0.6764  357.302   25.219  389.121   35.732  325.723   35.598   19.544   0.9142   17.850   0.9971 1.693964 1.352759 
1 1 1  -24    2   37 o   21.624   0.5736  466.561   23.549  502.965   40.869  448.467   28.813   22.193   0.9207   21.054   0.6843 1.138990 1.147160 
1 1 1  -24    2   38 o   12.462   0.6579  167.536   15.201  132.833   25.244  187.278   19.040   11.332   1.1138   13.593   0.7004 -2.260903 1.315732 
1 1 1  -24    2   39 o   2.3443   0.7702 -10.4218   8.7404 -13.7039   12.311  -7.0864   12.411   2.2101   1.0465   2.4786   1.1304 -0.2684817 1.540458 
1 1 1  -24    2   40 o   19.274   0.4785  377.377   18.446  371.393   25.998  383.443   26.176   19.119   0.6799   19.429   0.6736 -0.3104973 0.9570816 
1 1 1  -24    2   41 o   11.122   0.5498  126.608   12.227  123.004   17.166  130.320   17.421   10.959   0.7832   11.284   0.7719 -0.3250074 1.099625 
1 1 1  -24    2   42 f   10.790   0.5723  121.503   12.071  150.559   17.094   92.605   17.047   12.132   0.7045   9.4472   0.9022 2.684806 1.144698 
1 1 1  -24    2   43 o   7.0199   0.7279   52.212   10.201   56.402   14.599   48.214   14.261   7.3066   0.9990   6.7332   1.0590 0.5733523 1.455846 
1 1 1  -24    2   44 o   4.1141   0.9622   18.607   9.2269   20.254   13.134   17.002   12.965   4.2540   1.3635   3.9743   1.3579 0.2796862 1.924336 
1 1 1  -24    2   45 o   2.6132   0.8125  -3.3796   8.5847   5.2290   12.290 -11.5817   11.996   3.0332   1.2512   2.1932   1.0368 0.8400261 1.624991 
1 1 1  -24    2   46 o   5.7632   1.1104   40.589   11.979   41.957   24.542   40.162   13.726   5.6085   1.8683   5.9179   1.2007 -0.3094358 2.220865 
1 1 1  -24    3    1 o   25.733   0.5276  664.330   27.143  645.315   38.326  683.466   38.447   25.362   0.7556   26.103   0.7364 -0.7410374 1.055106 
1 1 1  -24    3    2 o   38.733   0.5923  1506.18   45.877  1528.54   64.865  1483.80   64.894   39.021   0.8311   38.444   0.8440 0.5775528 1.184548 
1 1 1  -24    3    3 o   14.368   0.5602  207.316   16.035  184.000   22.428  231.692   22.933   13.539   0.8283   15.197   0.7545 -1.658524 1.120420 
1 1 1  -24    3    4 o   50.620   0.6807  2575.58   68.915  2593.60   97.498  2557.58   97.422   50.798   0.9597   50.443   0.9657 0.3556595 1.361424 
1 1 1  -24    3    5 o   41.167   0.6050  1701.67   49.803  1668.95   70.345  1734.55   70.518   40.769   0.8627   41.565   0.8483 -0.7963181 1.209924 
1 1 1  -24    3    6 o   5.8844   0.9675   36.213   11.162   39.554   16.358   33.301   15.269   6.1386   1.3674   5.6303   1.3692 0.5083852 1.935052 
1 1 1  -24    3    7 o   32.683   0.5486  1071.82   35.858  1067.63   50.828  1075.97   50.596   32.619   0.7791   32.747   0.7725 -0.1281128 1.097200 
1 1 1  -24    3    8 o   13.458   0.5635  180.977   15.131  197.741   22.226  166.496   20.658   14.037   0.7917   12.879   0.8020 1.157198 1.126934 
1 1 1  -24    3    9 o   25.254   0.5134  640.080   25.903  674.067   36.688  606.295   36.578   25.925   0.7076   24.583   0.7440 1.341564 1.026723 
1 1 1  -24    3   10 o   36.176   0.5611  1313.66   40.596  1312.06   57.213  1315.29   57.612   36.154   0.7912   36.198   0.7958 -0.4379654E-01 1.122206 
1 1 1  -24    3   11 o   14.189   0.5452  202.186   15.456  211.935   21.845  192.412   21.872   14.533   0.7516   13.844   0.7899 0.6880760 1.090344 
1 1 1  -24    3   12 o   11.913   0.5589  142.479   13.314  141.814   18.615  143.176   19.052   11.885   0.7831   11.941   0.7977 -0.5609417E-01 1.117866 
1 1 1  -24    3   13 o   7.7567   0.7299   60.172   11.156   47.006   15.123   75.888   16.523   6.8283   1.1074   8.6852   0.9512 -1.856990 1.459831 
1 1 1  -24    3   14 o   22.396   0.4884  502.846   21.869  483.482   30.509  523.310   31.364   21.953   0.6949   22.840   0.6866 -0.8871670 0.9768981 
1 1 1  -24    3   15 o   31.535   0.5174  998.127   32.627  1021.72   46.108  974.460   46.176   31.909   0.7225   31.160   0.7410 0.7495441 1.034888 
1 1 1  -24    3   16 o   3.1343   0.8685   2.9893   8.6636   12.714   12.096  -7.2543   12.415   3.7547   1.3102   2.5139   1.1404 1.240823 1.736941 
1 1 1  -24    3   17 o   10.262   0.5509  105.980   11.279   98.773   16.079  112.962   15.827   9.9156   0.8108   10.608   0.7460 -0.6920490 1.101757 
1 1 1  -24    3   18 o   33.885   0.5257  1153.20   35.616  1116.48   50.244  1190.29   50.494   33.341   0.7535   34.429   0.7333 -1.088356 1.051407 
1 1 1  -24    3   19 o   28.383   0.4913  808.950   27.885  825.133   39.389  792.690   39.482   28.669   0.6870   28.097   0.7026 0.5717964 0.9826301 
1 1 1  -24    3   20 o   12.774   0.4909  163.860   12.538  160.382   17.794  167.290   17.669   12.638   0.7040   12.909   0.6844 -0.2707577 0.9818093 
1 1 1  -24    3   21 o   6.4868   0.7458   43.350   9.3250   34.992   13.060   52.042   13.319   5.7834   1.1693   7.1902   0.9262 -1.406831 1.491656 
1 1 1  -24    3   22 o   27.442   0.4823  756.064   26.471  750.370   37.302  761.841   37.571   27.338   0.6822   27.546   0.6820 -0.2082138 0.9646325 
1 1 1  -24    3   23 o   27.849   0.4824  779.026   26.862  756.445   37.749  802.190   38.233   27.439   0.6879   28.259   0.6765 -0.8196869 0.9647742 
1 1 1  -24    3   24 o   41.910   0.5810  1768.71   48.680  1702.98   68.625  1835.29   69.066   41.121   0.8344   42.698   0.8088 -1.576603 1.162055 
1 1 1  -24    3   25 o   17.108   0.4586  293.994   15.689  294.675   22.086  293.301   22.290   17.128   0.6447   17.087   0.6522 0.4086876E-01 0.9171231 
1 1 1  -24    3   26 o   34.025   0.5177  1164.60   35.213  1118.27   49.603  1211.67   49.996   33.339   0.7439   34.710   0.7202 -1.370979 1.035402 
1 1 1  -24    3   27 o   14.605   0.4804  214.414   14.031  214.643   19.686  214.178   20.003   14.614   0.6735   14.596   0.6852 0.1712894E-01 0.9608068 
1 1 1  -24    3   28 o   6.9175   0.8322   49.575   10.847   48.736   17.681   50.082   13.736   6.7967   1.3483   7.0382   0.9758 -0.2414427 1.664344 
1 1 1  -24    3   29 o   15.432   0.5855  248.350   16.861  215.776   28.613  265.678   20.869   14.605   0.9796   16.259   0.6418 -1.654340 1.171073 
1 1 1  -24    3   30 o   22.432   0.5550  503.008   23.749  521.340   40.472  493.381   29.329   22.715   0.8909   22.148   0.6621 0.5662136 1.109988 
1 1 1  -24    3   31 o   19.223   0.6469  374.016   24.849  384.041   34.732  363.504   35.565   19.492   0.8909   18.953   0.9382 0.5393581 1.293838 
1 1 1  -24    3   32 o   27.322   0.9517  756.784   52.007  756.784   52.007   0.0000   0.0000   27.322   0.9517  ?   ?       ?      ? 
1 1 1  -24    3   33 o   9.8156   0.8092   97.354   15.886   97.354   15.886   0.0000   0.0000   9.8156   0.8092  ?   ?       ?      ? 
1 1 1  -24    3   34 o   4.3377   1.3872   19.146   13.600   19.146   13.600   0.0000   0.0000   4.3377   1.3872  ?   ?       ?      ? 
1 1 1  -24    3   35 o   6.7152   1.5647   48.967   20.625   48.967   20.625   0.0000   0.0000   6.7152   1.5647  ?   ?       ?      ? 
1 1 1  -24    3   36 o   19.969   0.5852  406.587   21.964  400.133   38.055  409.810   26.895   19.796   0.9612   20.142   0.6677 -0.3459263 1.170324 
1 1 1  -24    3   37 o   20.813   0.5675  427.336   22.563  483.433   39.026  399.169   27.653   21.768   0.8964   19.858   0.6963 1.909430 1.135068 
1 1 1  -24    3   38 o   7.6359   0.8430   56.216   11.995   89.686   20.364   38.432   14.844   9.3140   1.0932   5.9578   1.2836 3.356153 1.686066 
1 1 1  -24    3   39 o   4.8825   0.9414   26.186   9.5389   21.617   13.929   30.221   13.090   4.4988   1.3994   5.2661   1.2598 -0.7673869 1.882877 
1 1 1  -24    3   40 f   16.035   0.5026  261.373   16.108  270.837   23.298  252.706   22.296   16.312   0.7142   15.759   0.7074 0.5528307 1.005210 
1 1 1  -24    3   41 o   10.228   0.6023  107.373   12.239  124.976   17.794   91.569   16.861   11.037   0.8061   9.4195   0.8950 1.617285 1.204504 
1 1 1  -24    3   42 o   3.1517   0.8985   5.0445   8.9659   10.825   12.738  -0.6322   12.623   3.5209   1.3272   2.7825   1.2114 0.7384105 1.796988 
1 1 1  -24    3   43 o   7.0183   0.8886   54.544   11.579   53.796   19.478   54.952   14.400   6.8255   1.4703   7.2111   0.9984 -0.3856077 1.777229 
1 1 1  -24    3   44 o   13.368   0.6212  186.881   15.901  188.625   26.615  185.913   19.828   13.328   0.9985   13.409   0.7393 -0.8159542E-01 1.242406 
1 1 1  -24    3   45 o   4.0043   0.8434   15.459   10.201 -19.1578   17.127   34.494   12.700   2.5002   1.1978   5.5085   1.1877 -3.008247 1.686846 
1 1 1  -24    3   46 o   6.7589   0.9937   43.516   12.419   88.224   24.408   27.898   14.426   8.7049   1.4020   4.8130   1.4088 3.891831 1.987493 
1 1 1  -24    4    1 o   23.711   0.5288  564.690   25.010  513.893   35.193  616.522   35.549   22.630   0.7776   24.793   0.7169 -2.163378 1.057641 
1 1 1  -24    4    2 o   20.294   0.5233  413.191   21.235  417.817   29.860  408.458   30.206   20.409   0.7315   20.178   0.7485 0.2313251 1.046600 
1 1 1  -24    4    3 o   19.607   0.5247  385.698   20.572  391.130   28.942  380.152   29.246   19.747   0.7328   19.466   0.7512 0.2806110 1.049458 
1 1 1  -24    4    4 o   7.6185   0.8272   60.943   11.908   45.343   17.202   75.297   16.501   6.5819   1.3520   8.6551   0.9533 -2.073180 1.654306 
1 1 1  -24    4    5 o   3.6755   0.9779   8.5562   10.301   16.706   14.255  -0.3510   14.902   4.2117   1.4239   3.1393   1.3408 1.072391 1.955820 
1 1 1  -24    4    6 f   27.558   0.5214  761.759   28.736  754.401   40.409  769.287   40.874   27.424   0.7367   27.693   0.7380 -0.2691135 1.042802 
1 1 1  -24    4    7 o   32.168   0.5459  1038.41   35.119  1028.43   49.719  1048.36   49.612   32.013   0.7765   32.323   0.7674 -0.3100853 1.091775 
1 1 1  -24    4    8 o   25.582   0.5125  656.499   26.221  653.229   37.301  659.693   36.867   25.518   0.7309   25.645   0.7188 -0.1272488 1.025099 
1 1 1  -24    4    9 o   11.584   0.5943  134.989   13.745  129.835   19.787  139.794   19.107   11.369   0.8702   11.800   0.8096 -0.4315624 1.188603 
1 1 1  -24    4   10 o   16.942   0.5244  288.183   17.757  299.267   25.038  276.966   25.186   17.271   0.7248   16.613   0.7580 0.6584988 1.048811 
1 1 1  -24    4   11 o   29.488   0.5203  872.502   30.683  874.464   43.443  870.549   43.342   29.521   0.7358   29.454   0.7357 0.6615639E-01 1.040548 
1 1 1  -24    4   12 o   11.473   0.5932  132.644   13.549  118.173   19.170  147.086   19.151   10.843   0.8840   12.103   0.7912 -1.260113 1.186338 
1 1 1  -24    4   13 o   39.840   0.5791  1594.44   46.139  1597.47   65.057  1591.36   65.446   39.879   0.8157   39.801   0.8221 0.7772064E-01 1.158126 
1 1 1  -24    4   14 o   20.040   0.4837  402.724   19.379  385.657   27.142  420.474   27.678   19.607   0.6922   20.474   0.6759 -0.8674374 0.9674472 
1 1 1  -24    4   15 o   29.245   0.5073  858.713   29.652  880.800   41.569  835.833   42.308   29.630   0.7015   28.860   0.7330 0.7705421 1.014553 
1 1 1  -24    4   16 o   16.080   0.4785  259.475   15.377  271.591   21.762  247.395   21.730   16.456   0.6612   15.703   0.6919 0.7522917 0.9570517 
1 1 1  -24    4   17 o   10.503   0.5542  111.161   11.538   93.062   16.137  130.090   16.503   9.6222   0.8386   11.384   0.7248 -1.761732 1.108412 
1 1 1  -24    4   18 o   5.8912   0.8296   36.193   9.4246   33.470   12.984   39.226   13.702   5.6502   1.1867   6.1322   1.1597 -0.4819870 1.659292 
1 1 1  -24    4   19 o   14.002   0.4914  196.808   13.758  192.634   19.327  201.097   19.590   13.851   0.6977   14.152   0.6921 -0.3014593 0.9827402 
1 1 1  -24    4   20 o   11.574   0.5194  134.567   12.019  130.850   17.002  138.280   16.995   11.414   0.7448   11.735   0.7241 -0.3209877 1.038790 
1 1 1  -24    4   21 o   40.619   0.5719  1658.41   46.457  1630.23   65.562  1686.82   65.840   40.272   0.8140   40.967   0.8036 -0.6957474 1.143813 
1 1 1  -24    4   22 o   16.664   0.4654  278.666   15.508  273.647   21.648  283.956   22.226   16.510   0.6556   16.818   0.6608 -0.3075905 0.9308491 
1 1 1  -24    4   23 o   40.028   0.5652  1612.51   45.248  1587.86   63.752  1637.53   64.231   39.719   0.8025   40.338   0.7962 -0.6184578 1.130461 
1 1 1  -24    4   24 o   13.882   0.4798  193.635   13.319  191.353   18.838  195.916   18.834   13.800   0.6826   13.964   0.6744 -0.1643734 0.9595003 
1 1 1  -24    4   25 f   7.5421   0.6397   57.622   9.6042   63.146   13.462   51.896   13.706   7.9156   0.8503   7.1686   0.9560 0.7470121 1.279450 
1 1 1  -24    4   26 o   20.427   0.4582  419.223   18.716  407.154   26.399  431.418   26.537   20.130   0.6557   20.724   0.6403 -0.5934315 0.9164520 
1 1 1  -24    4   27 o   17.526   0.4583  308.502   16.054  294.383   22.494  323.160   22.919   17.116   0.6571   17.935   0.6389 -0.8194447 0.9165506 
1 1 1  -24    4   28 o   17.762   0.5555  319.579   18.785  311.695   31.671  323.858   23.332   17.572   0.9012   17.952   0.6498 -0.3799152 1.111030 
1 1 1  -24    4   29 o   20.711   0.5481  427.059   21.756  449.732   36.842  414.920   26.957   21.108   0.8727   20.315   0.6635 0.7935925 1.096278 
1 1 1  -24    4   30 o   36.561   0.6654  1369.23   45.844  1300.46   78.323  1405.07   56.542   35.779   1.0945   37.343   0.7571 -1.563705 1.330843 
1 1 1  -24    4   31 o   18.742   0.5642  357.309   20.097  344.555   33.897  364.223   24.957   18.455   0.9184   19.028   0.6558 -0.5731125 1.128461 
1 1 1  -24    4   32 f   15.227   0.6760  233.503   20.587  233.503   20.587   0.0000   0.0000   15.227   0.6760  ?   ?       ?      ? 
1 1 1  -24    4   33 o   15.428   0.6757  239.783   20.848  239.783   20.848   0.0000   0.0000   15.428   0.6757  ?   ?       ?      ? 
1 1 1  -24    4   34 o   3.4795   1.4768   1.4822   17.876   1.4822   17.876   0.0000   0.0000   3.4795   1.4768  ?   ?       ?      ? 
1 1 1  -24    4   35 o   6.6692   1.0573   45.461   14.103   45.461   14.103   0.0000   0.0000   6.6692   1.0573  ?   ?       ?      ? 
1 1 1  -24    4   36 o   17.098   0.5762  294.702   18.807  304.118   31.951  289.709   23.264   17.267   0.9252   16.928   0.6872 0.3395424 1.152457 
1 1 1  -24    4   37 o   19.518   0.5774  382.753   21.380  402.233   36.955  372.951   26.212   19.837   0.9315   19.198   0.6827 0.6390877 1.154845 
1 1 1  -24    4   38 o   13.221   0.6408  182.770   15.844  167.648   27.151  190.579   19.511   12.738   1.0657   13.704   0.7119 -0.9656925 1.281608 
1 1 1  -24    4   39 o   4.4843   1.0654   20.173   10.892   23.464   18.440   18.409   13.498   4.7541   1.6194   4.2144   1.3847 0.5397229 2.130712 
1 1 1  -24    4   40 o   21.762   0.5817  481.964   24.042  495.055   41.215  475.212   29.600   21.905   0.9408   21.619   0.6846 0.2867413 1.163480 
1 1 1  -24    4   41 o   2.2510   0.7637 -20.0696   9.2089  -7.7515   15.419 -26.8999   11.482   2.7682   1.2615   1.7338   0.8609 1.034449 1.527322 
1 1 1  -24    4   42 o   3.6754   1.0003   8.2772   10.276   20.748   17.378   1.5722   12.743   4.4393   1.5688   2.9115   1.2416 1.527874 2.000656 
1 1 1  -24    4   43 o   7.6862   0.7870   59.470   11.726   81.902   19.654   47.073   14.611   8.7383   1.1246   6.6340   1.1012 2.104322 1.573947 
1 1 1  -24    4   44 o   4.8467   0.9060   26.669   9.3606   16.100   13.107   37.671   13.373   3.8974   1.3636   5.7960   1.1934 -1.898553 1.812070 
1 1 1  -24    4   45 o   5.4305   0.9718   34.402   10.455   37.844   16.212   31.952   13.679   5.6298   1.4355   5.2312   1.3102 0.3985915 1.943511 
1 1 1  -24    4   46 o   3.2775   0.9404   6.7564   9.7386   14.127   14.797   1.1241   12.935   3.7323   1.4248   2.8226   1.2276 0.9096572 1.880731 
1 1 1  -24    5    1 o   9.2629   0.7061   86.464   13.056   89.935   18.172   82.760   18.772   9.4574   0.9607   9.0684   1.0350 0.3890619 1.412190 
1 1 1  -24    5    2 o   25.013   0.5252  627.795   26.270  637.021   36.982  618.397   37.323   25.199   0.7338   24.826   0.7517 0.3730354 1.050467 
1 1 1  -24    5    3 o   7.3725   0.8310   55.337   11.962   49.625   16.419   61.797   17.461   6.9125   1.2329   7.8326   1.1147 -0.9201083 1.662069 
1 1 1  -24    5    4 o   13.182   0.5727  174.452   15.099  173.557   21.403  175.338   21.304   13.149   0.8139   13.216   0.8060 -0.6778622E-01 1.145416 
1 1 1  -24    5    5 o   34.673   0.5602  1206.74   38.843  1219.80   54.888  1193.63   54.978   34.862   0.7872   34.485   0.7971 0.3775940 1.120325 
1 1 1  -24    5    6 o   25.664   0.5171  660.837   26.531  680.883   37.548  640.849   37.494   26.054   0.7206   25.274   0.7418 0.7798634 1.034144 
1 1 1  -24    5    7 o   22.076   0.5135  488.840   22.672  499.093   32.249  478.819   31.880   22.306   0.7229   21.847   0.7296 0.4583626 1.027090 
1 1 1  -24    5    8 o   31.780   0.5387  1013.59   34.240  997.617   48.370  1029.64   48.476   31.529   0.7671   32.032   0.7567 -0.5035858 1.077476 
1 1 1  -24    5    9 o   35.792   0.5607  1286.65   40.106  1349.46   56.811  1224.25   56.626   36.667   0.7747   34.918   0.8108 1.748680 1.121435 
1 1 1  -24    5   10 o   13.411   0.5609  180.604   15.020  167.391   21.075  194.243   21.412   12.911   0.8162   13.911   0.7696 -1.000257 1.121821 
1 1 1  -24    5   11 o   20.457   0.5072  420.227   20.678  375.763   28.960  466.476   29.535   19.349   0.7483   21.565   0.6848 -2.215824 1.014384 
1 1 1  -24    5   12 o   16.580   0.5148  275.965   17.066  283.887   24.105  268.004   24.166   16.820   0.7166   16.341   0.7394 0.4791203 1.029681 
1 1 1  -24    5   13 o   15.842   0.5052  251.551   15.995  244.707   22.117  259.055   23.159   15.617   0.7081   16.067   0.7207 -0.4503431 1.010360 
1 1 1  -24    5   14 f   45.007   0.6161  2035.68   55.459  2006.08   78.161  2065.69   78.703   44.677   0.8747   45.338   0.8680 -0.6606560 1.232290 
1 1 1  -24    5   15 o   26.280   0.4937  693.126   25.938  702.924   36.295  682.899   37.081   26.471   0.6855   26.089   0.7107 0.3828316 0.9874367 
1 1 1  -24    5   16 o   33.320   0.5256  1114.40   35.012  1076.39   49.230  1153.30   49.805   32.743   0.7518   33.896   0.7347 -1.152542 1.051138 
1 1 1  -24    5   17 o   20.259   0.4694  411.737   19.011  394.903   26.694  429.062   27.080   19.838   0.6728   20.680   0.6547 -0.8420849 0.9388167 
1 1 1  -24    5   18 o   15.808   0.4709  250.598   14.881  242.499   20.718  259.229   21.387   15.544   0.6664   16.071   0.6654 -0.5273438 0.9417388 
1 1 1  -24    5   19 o   4.6857   0.9001   22.896   8.6489   21.261   11.876   24.742   12.621   4.5172   1.2645   4.8543   1.2812 -0.3370786 1.800150 
1 1 1  -24    5   20 o   9.6453   0.5606   93.445   10.787   84.653   15.042  102.753   15.478   9.1768   0.8196   10.114   0.7652 -0.9369211 1.121256 
1 1 1  -24    5   21 o   19.049   0.4619  364.639   17.572  382.609   24.657  346.094   25.049   19.528   0.6313   18.569   0.6745 0.9595184 0.9238352 
1 1 1  -24    5   22 o   3.1802   0.8844   5.4936   8.3730   9.3149   11.858   1.6939   11.824   3.4508   1.2845   2.9097   1.2160 0.5410368 1.768804 
1 1 1  -24    5   23 o   21.053   0.4590  445.150   19.326  446.638   27.136  443.618   27.531   21.090   0.6433   21.017   0.6550 0.7302094E-01 0.9180859 
1 1 1  -24    5   24 o   13.300   0.4883  177.819   12.984  180.484   18.207  175.061   18.521   13.402   0.6793   13.197   0.7017 0.2050066 0.9766257 
1 1 1  -24    5   25 o   14.127   0.4726  200.451   13.350  196.393   18.631  204.734   19.139   13.980   0.6663   14.274   0.6704 -0.2933855 0.9452339 
1 1 1  -24    5   26 f   3.0594   0.8423   3.2773   8.1517   12.483   11.286  -6.7625   11.786   3.6701   1.2664   2.4487   1.1109 1.221459 1.684607 
1 1 1  -24    5   27 o   22.345   0.5585  507.432   23.725  487.792   39.971  518.114   29.479   21.982   0.9092   22.708   0.6491 -0.7250633 1.117100 
1 1 1  -24    5   28 o   12.125   0.6035  147.890   14.107  149.682   23.340  146.858   17.707   12.169   0.9590   12.080   0.7329 0.8845329E-01 1.206964 
1 1 1  -24    5   29 f   27.324   0.5795  749.001   30.268  766.514   51.203  739.594   37.527   27.535   0.9298   27.113   0.6920 0.4220524 1.159045 
1 1 1  -24    5   30 o   18.873   0.5572  361.684   19.972  350.802   33.795  367.524   24.757   18.628   0.9071   19.118   0.6475 -0.4895496 1.114484 
1 1 1  -24    5   31 o   20.709   0.6570  435.491   27.109  454.566   37.309  414.155   39.458   21.204   0.8798   20.214   0.9760 0.9898548 1.313992 
1 1 1  -24    5   32 o   3.0608   1.2678   2.8398   12.692   2.8398   12.692   0.0000   0.0000   3.0608   1.2678  ?   ?       ?      ? 
1 1 1  -24    5   33 o   18.656   0.9313  353.039   34.749  353.039   34.749   0.0000   0.0000   18.656   0.9313  ?   ?       ?      ? 
1 1 1  -24    5   34 f   10.360   1.1439  109.880   23.702  109.880   23.702   0.0000   0.0000   10.360   1.1439  ?   ?       ?      ? 
1 1 1  -24    5   35 o   9.4112   0.8650   93.247   15.907  106.426   21.481   77.246   23.671   10.200   1.0530   8.6224   1.3726 1.577458 1.729994 
1 1 1  -24    5   36 o   24.784   0.5960  627.156   27.782  617.061   48.074  632.218   34.043   24.562   0.9786   25.006   0.6807 -0.4444942 1.192088 
1 1 1  -24    5   37 o   21.505   0.5853  471.120   23.746  469.455   40.964  471.963   29.142   21.413   0.9565   21.597   0.6747 -0.1838436 1.170518 
1 1 1  -24    5   38 o   8.7799   0.7929   82.256   12.960   73.227   22.150   86.957   15.982   8.3385   1.3282   9.2213   0.8666 -0.8828135 1.585880 
1 1 1  -24    5   39 o   17.751   0.5768  315.558   19.537  343.357   33.608  301.370   24.010   18.278   0.9193   17.223   0.6970 1.055054 1.153696 
1 1 1  -24    5   40 o   11.137   0.6576  126.403   14.030  133.485   23.747  122.605   17.390   11.328   1.0482   10.947   0.7943 0.3808794 1.315132 
1 1 1  -24    5   41 o   3.6240   0.9438   11.468   9.2479   6.0766   13.315   16.493   12.854   3.2522   1.3171   3.9958   1.3521 -0.7435880 1.887588 
1 1 1  -24    5   42 o   9.1932   0.6035   87.682   11.096   86.556   15.611   88.833   15.775   9.1331   0.8546   9.2533   0.8524 -0.1202097 1.207076 
1 1 1  -24    5   43 o   3.1120   0.8888   6.1185   8.5603   5.0033   12.241   7.1857   11.975   3.0500   1.2523   3.1740   1.2614 -0.1240606 1.777509 
1 1 1  -24    5   44 o   7.6480   0.6745   61.984   10.309   59.039   14.545   64.958   14.614   7.4556   0.9754   7.8404   0.9320 -0.3848233 1.349099 
1 1 1  -24    5   45 o   4.6869   0.9505   24.458   9.7982   37.454   14.854   14.449   13.036   5.6529   1.3352   3.7209   1.3533 1.932070 1.901093 
1 1 1  -24    5   46 o   11.144   0.5938  133.746   13.005  111.238   18.888  154.038   17.934   10.166   0.9290   12.121   0.7398 -1.955176 1.187527 
1 1 1  -24    6    1 o   20.750   0.5237  432.012   21.732  430.595   30.440  433.486   31.035   20.716   0.7347   20.784   0.7466 -0.6829262E-01 1.047454 
1 1 1  -24    6    2 o   29.895   0.5413  896.887   32.332  843.549   45.376  951.894   46.080   28.990   0.7826   30.800   0.7481 -1.810469 1.082632 
1 1 1  -24    6    3 o   39.385   0.5954  1557.97   46.898  1580.34   66.281  1535.53   66.366   39.669   0.8354   39.100   0.8487 0.5690994 1.190866 
1 1 1  -24    6    4 o   33.705   0.5569  1140.39   37.540  1122.94   53.087  1157.85   53.093   33.446   0.7936   33.964   0.7816 -0.5178375 1.113882 
1 1 1  -24    6    5 o   32.437   0.5471  1056.47   35.473  1090.99   50.027  1021.56   50.307   32.972   0.7586   31.901   0.7885 1.070873 1.094170 
1 1 1  -24    6    6 o   15.300   0.5367  234.875   16.421  239.851   23.363  230.018   23.084   15.460   0.7556   15.139   0.7624 0.3206978 1.073382 
1 1 1  -24    6    7 o   15.992   0.5353  257.097   17.090  246.660   24.604  266.828   23.756   15.675   0.7848   16.308   0.7284 -0.6325684 1.070697 
1 1 1  -24    6    8 o   24.873   0.5105  620.657   25.371  659.038   36.180  583.523   35.588   25.631   0.7058   24.115   0.7379 1.516647 1.021084 
1 1 1  -24    6    9 o   32.229   0.5381  1042.56   34.680  1062.75   49.195  1022.61   48.896   32.540   0.7559   31.918   0.7660 0.6220284 1.076168 
1 1 1  -24    6   10 o   29.389   0.5223  866.788   30.701  872.792   43.629  860.898   43.210   29.490   0.7397   29.288   0.7377 0.2013321 1.044684 
1 1 1  -24    6   11 o   31.570   0.5329  1000.53   33.642  975.490   47.483  1025.76   47.673   31.172   0.7616   31.968   0.7456 -0.7957382 1.065855 
1 1 1  -24    6   12 o   14.981   0.5202  225.474   15.549  228.786   21.354  221.735   22.686   15.100   0.7071   14.862   0.7632 0.2386131 1.040427 
1 1 1  -24    6   13 o   33.212   0.5325  1106.91   35.364  1089.29   49.580  1125.15   50.457   32.943   0.7525   33.481   0.7535 -0.5376587 1.064926 
1 1 1  -24    6   14 o   18.409   0.4865  340.957   17.858  364.178   24.955  316.583   25.567   19.056   0.6548   17.762   0.7197 1.294054 0.9729691 
1 1 1  -24    6   15 o   10.796   0.5657  117.034   12.202  110.146   17.098  124.182   17.419   10.471   0.8165   11.120   0.7832 -0.6491518 1.131394 
1 1 1  -24    6   16 o   16.755   0.4843  281.062   16.208  262.864   22.355  301.230   23.534   16.184   0.6906   17.326   0.6792 -1.141859 0.9686313 
1 1 1  -24    6   17 o   14.538   0.4831  212.209   14.042  218.772   19.846  205.629   19.870   14.764   0.6721   14.312   0.6942 0.4520836 0.9662279 
1 1 1  -24    6   18 o   11.471   0.5159  132.224   11.819  133.360   16.337  130.977   17.119   11.524   0.7088   11.417   0.7497 0.1062717 1.031742 
1 1 1  -24    6   19 o   17.750   0.4644  316.261   16.471  332.184   23.354  300.502   23.234   18.196   0.6417   17.304   0.6714 0.8921280 0.9287267 
1 1 1  -24    6   20 o   21.887   0.4635  480.424   20.286  469.564   28.315  491.878   29.078   21.633   0.6544   22.141   0.6567 -0.5077972 0.9270861 
1 1 1  -24    6   21 o   26.301   0.4757  694.570   25.024  695.497   35.199  693.623   35.582   26.319   0.6687   26.283   0.6769 0.3678131E-01 0.9514999 
1 1 1  -24    6   22 o   15.604   0.4695  244.719   14.642  254.827   20.648  234.495   20.766   15.930   0.6481   15.278   0.6796 0.6519117 0.9390958 
1 1 1  -24    6   23 o   3.0074   0.8018   2.1325   7.8509   14.519   10.670 -12.4899   11.593   3.8266   1.2292   2.1882   1.0298 1.638398 1.603605 
1 1 1  -24    6   24 o   33.562   0.5188  1132.71   34.823  1114.73   48.922  1151.17   49.580   33.292   0.7347   33.832   0.7327 -0.5403099 1.037665 
1 1 1  -24    6   25 o   17.814   0.4575  319.198   16.273  327.344   22.565  310.371   23.489   18.054   0.6249   17.574   0.6683 0.4796600 0.9149607 
1 1 1  -24    6   26 o   28.879   0.4868  838.248   28.111  819.541   39.431  857.581   40.086   28.551   0.6905   29.207   0.6862 -0.6560707 0.9735160 
1 1 1  -24    6   27 o   10.613   0.6496  117.174   13.014  102.541   21.631  125.475   16.292   10.059   1.0752   11.167   0.7294 -1.107917 1.299259 
1 1 1  -24    6   28 o   28.529   0.5920  827.583   32.068  798.388   54.205  843.304   39.776   28.100   0.9645   28.958   0.6868 -0.8584213 1.184051 
1 1 1  -24    6   29 o   15.987   0.6289  244.469   18.104  290.203   35.359  228.221   21.075   16.915   1.0452   15.059   0.6998 1.856253 1.257800 
1 1 1  -24    6   30 o   25.107   0.5893  619.463   27.823  685.229   49.529  589.143   33.630   26.019   0.9518   24.194   0.6950 1.825329 1.178518 
1 1 1  -24    6   31 f   8.2570   0.9496   71.035   15.145   85.504   21.915   57.809   20.953   9.1497   1.1976   7.3642   1.4741 1.785485 1.899219 
1 1 1  -24    6   32 o   19.509   0.6655  385.980   25.958  388.995   36.366  382.849   37.065   19.590   0.9282   19.428   0.9539 0.1626835 1.330957 
1 1 1  -24    6   33 o   16.212   0.9703  267.028   31.460  267.028   31.460   0.0000   0.0000   16.212   0.9703  ?   ?       ?      ? 
1 1 1  -24    6   34 o   3.9909   1.5594   10.863   18.025   10.863   18.025   0.0000   0.0000   3.9909   1.5594  ?   ?       ?      ? 
1 1 1  -24    6   35 o   8.0783   0.9521   68.732   15.018   74.767   21.450   62.929   21.034   8.5005   1.2617   7.6560   1.4262 0.8445034 1.904162 
1 1 1  -24    6   36 o   17.096   0.6921  299.214   23.586  268.914   32.986  330.913   33.739   16.194   1.0185   17.998   0.9373 -1.804222 1.384116 
1 1 1  -24    6   37 o   16.059   0.5906  265.590   17.921  253.606   30.473  271.926   22.158   15.728   0.9687   16.390   0.6760 -0.6618824 1.181254 
1 1 1  -24    6   38 o   23.666   0.5881  572.441   26.386  570.902   45.069  573.244   32.546   23.561   0.9564   23.770   0.6846 -0.2089062 1.176191 
1 1 1  -24    6   39 o   6.9059   0.8910   47.214   11.684   69.540   19.770   35.230   14.484   8.1399   1.2144   5.6720   1.3041 2.467851 1.781952 
1 1 1  -24    6   40 o   3.8553   0.9784   14.136   9.6562   11.411   14.111   16.536   13.242   3.6823   1.3948   4.0284   1.3723 -0.3461626 1.956734 
1 1 1  -24    6   41 o   3.9657   0.9557   15.974   9.2385   11.560   13.183   20.234   12.951   3.6156   1.3527   4.3158   1.3505 -0.7002325 1.911437 
1 1 1  -24    6   42 o   4.2132   0.9446   19.445   9.0225   23.087   12.806   15.856   12.714   4.5310   1.3276   3.8954   1.3441 0.6355820 1.889245 
1 1 1  -24    6   43 o   5.0236   0.8611   27.977   9.4326   43.084   13.404   13.156   13.276   6.3584   1.0540   3.6887   1.3620 2.669722 1.722172 
1 1 1  -24    6   44 o   11.125   0.5494  128.849   12.219  125.057   17.242  132.677   17.320   10.954   0.7870   11.295   0.7667 -0.3404169 1.098705 
1 1 1  -24    6   45 o   5.3303   0.9660   33.773   10.338   32.042   15.346   35.212   13.988   5.1663   1.4343   5.4944   1.2942 -0.3280501 1.931941 
1 1 1  -24    6   46 o   2.6062   0.8305  -4.0609   9.0699   1.6506   13.953  -8.2405   11.936   2.9262   1.2738   2.2861   1.0658 0.6400814 1.660904 
1 1 1  -24    7    1 o   15.076   0.5530  228.378   16.661  234.511   23.301  221.962   23.832   15.285   0.7622   14.867   0.8015 0.4175100 1.106047 
1 1 1  -24    7    2 o   31.712   0.5494  1009.24   34.832  966.704   48.823  1053.32   49.708   31.030   0.7867   32.394   0.7673 -1.363510 1.098898 
1 1 1  -24    7    3 o   12.766   0.5777  163.681   14.748  165.196   20.771  162.140   20.942   12.826   0.8097   12.706   0.8241 0.1201553 1.155347 
1 1 1  -24    7    4 o   26.275   0.5212  692.818   27.384  709.238   38.773  676.476   38.681   26.586   0.7292   25.963   0.7449 0.6232357 1.042408 
1 1 1  -24    7    5 o   12.739   0.5638  163.208   14.338  170.497   20.025  155.541   20.540   13.033   0.7683   12.444   0.8252 0.5883579 1.127500 
1 1 1  -24    7    6 o   17.851   0.5198  319.761   18.557  320.656   26.185  318.857   26.304   17.876   0.7324   17.825   0.7378 0.5068779E-01 1.039619 
1 1 1  -24    7    7 o   21.786   0.5092  476.240   22.176  496.884   31.526  456.022   31.199   22.254   0.7083   21.317   0.7318 0.9370327 1.018431 
1 1 1  -24    7    8 o   10.407   0.6268  108.578   13.027  116.937   18.951  101.091   17.936   10.786   0.8785   10.028   0.8943 0.7583323 1.253614 
1 1 1  -24    7    9 o   17.203   0.5196  297.099   17.873  292.089   25.434  301.987   25.122   17.059   0.7455   17.347   0.7241 -0.2884350 1.039250 
1 1 1  -24    7   10 o   20.230   0.4968  410.885   20.085  401.601   28.769  419.714   28.054   20.005   0.7190   20.455   0.6858 -0.4493599 0.9936255 
1 1 1  -24    7   11 o   4.0861   0.9590   12.932   10.165   0.2373   13.972   27.204   14.815   3.0685   1.3041   5.1036   1.4063 -2.035091 1.917955 
1 1 1  -24    7   12 o   35.075   0.5477  1234.92   38.415  1213.71   53.963  1256.71   54.698   34.770   0.7760   35.381   0.7730 -0.6110268 1.095309 
1 1 1  -24    7   13 o   26.809   0.5013  721.919   26.851  750.768   37.653  692.068   38.301   27.357   0.6882   26.261   0.7292 1.096312 1.002684 
1 1 1  -24    7   14 o   32.476   0.5254  1059.18   34.109  1087.71   47.985  1030.03   48.495   32.920   0.7288   32.031   0.7570 0.8894424 1.050810 
1 1 1  -24    7   15 o   19.222   0.4852  370.187   18.638  350.382   25.808  391.772   26.944   18.685   0.6906   19.759   0.6818 -1.073721 0.9704500 
1 1 1  -24    7   16 o   45.135   0.6135  2049.21   55.363  1983.25   77.890  2116.57   78.708   44.398   0.8772   45.872   0.8579 -1.474064 1.226971 
1 1 1  -24    7   17 f   15.536   0.4847  242.285   15.026  220.801   21.000  264.825   21.509   14.828   0.7081   16.244   0.6621 -1.415372 0.9694229 
1 1 1  -24    7   18 f   17.958   0.4698  323.510   16.869  314.199   23.584  333.265   24.138   17.693   0.6665   18.223   0.6623 -0.5293350 0.9395877 
1 1 1  -24    7   19 o   6.8787   0.7373   49.097   9.5172   33.091   13.159   66.656   13.782   5.6156   1.2075   8.1418   0.8464 -2.526124 1.474573 
1 1 1  -24    7   20 o   28.234   0.4903  800.173   27.674  765.498   38.812  836.032   39.469   27.610   0.7029   28.857   0.6839 -1.247177 0.9806502 
1 1 1  -24    7   21 o   15.877   0.4664  253.152   14.809  252.770   20.739  253.549   21.153   15.866   0.6536   15.889   0.6657 -0.2319717E-01 0.9328957 
1 1 1  -24    7   22 o   23.238   0.4654  542.573   21.623  550.344   30.281  534.489   30.886   23.410   0.6468   23.067   0.6695 0.3431740 0.9308749 
1 1 1  -24    7   23 o   9.9733   0.5463  100.101   10.880  100.328   14.993   99.848   15.814   9.9870   0.7506   9.9596   0.7939 0.2739143E-01 1.092557 
1 1 1  -24    7   24 o   13.167   0.4826  174.756   12.669  186.759   17.701  162.152   18.139   13.635   0.6491   12.699   0.7142 0.9360371 0.9651380 
1 1 1  -24    7   25 o   14.153   0.5078  200.507   14.326  224.867   21.001  179.309   19.591   14.955   0.7022   13.351   0.7337 1.603886 1.015547 
1 1 1  -24    7   26 o   16.421   0.5982  261.399   18.125  298.897   33.681  246.113   21.505   17.195   0.9794   15.646   0.6872 1.549066 1.196440 
1 1 1  -24    7   27 o   5.1587   1.1175   19.069   11.275   47.402   24.356   11.341   12.720   6.6475   1.7914   3.6700   1.3365 2.977523 2.235055 
1 1 1  -24    7   28 o   12.443   0.7126  155.815   17.734   0.0000   0.0000  155.815   17.734  ?   ?    12.443   0.7126      ?      ? 
1 1 1  -24    7   29 o   12.961   0.7261  169.159   18.821   0.0000   0.0000  169.159   18.821  ?   ?    12.961   0.7261      ?      ? 
1 1 1  -24    7   30 o   12.931   1.0612  169.812   27.444   0.0000   0.0000  169.812   27.444  ?   ?    12.931   1.0612      ?      ? 
1 1 1  -24    7   31 o   18.407   0.6760  344.003   24.849  323.337   35.237  364.450   35.049   17.848   0.9871   18.966   0.9240 -1.118151 1.352082 
1 1 1  -24    7   32 o   5.2054   1.0877   27.501   13.300   9.9240   19.215   43.667   18.427   4.0343   1.5996   6.3764   1.4744 -2.342069 2.175433 
1 1 1  -24    7   33 o   15.315   0.9849  238.555   30.170  238.555   30.170   0.0000   0.0000   15.315   0.9849  ?   ?       ?      ? 
1 1 1  -24    7   34 o   5.9707   1.0960   36.959   13.006   30.061   16.541   48.132   21.052   5.2932   1.4961   6.6482   1.6021 -1.354973 2.192040 
1 1 1  -24    7   35 o   11.104   0.7300  127.426   15.509  130.406   19.450  122.223   25.702   11.324   0.8588   10.883   1.1808 0.4412441 1.460068 
1 1 1  -24    7   36 o   9.9785   0.7840  104.955   14.723  110.214   18.288   95.268   24.821   10.397   0.8794   9.5596   1.2982 0.8378086 1.568046 
1 1 1  -24    7   37 o   16.634   0.5915  285.498   18.678  270.879   31.391  293.512   23.240   16.246   0.9661   17.021   0.6827 -0.7744846 1.182955 
1 1 1  -24    7   38 o   2.9147   0.8850  -3.1771   10.230 -23.5029   17.231   7.8863   12.712   2.4776   1.1908   3.3519   1.3096 -0.8743527 1.770032 
1 1 1  -24    7   39 o   20.970   0.5880  451.866   23.279  445.290   39.966  455.243   28.640   20.770   0.9621   21.169   0.6765 -0.3983307 1.176095 
1 1 1  -24    7   40 o   8.1924   0.8059   71.496   12.608   66.930   20.766   74.163   15.867   7.9178   1.3113   8.4669   0.9370 -0.5490847 1.611700 
1 1 1  -24    7   41 o   12.602   0.5371  163.031   13.534  161.414   19.248  164.611   19.034   12.537   0.7677   12.667   0.7513 -0.1305647 1.074151 
1 1 1  -24    7   42 o   8.8064   0.6291   81.327   11.000   70.527   15.552   92.143   15.562   8.1928   0.9491   9.4199   0.8260 -1.227040 1.258226 
1 1 1  -24    7   43 o   9.6280   0.5920   96.844   11.348   86.302   15.999  107.516   16.097   9.0784   0.8812   10.178   0.7908 -1.099165 1.183991 
1 1 1  -24    7   44 o   4.5352   0.9722   21.526   10.078   36.978   15.801   10.928   13.086   5.5945   1.4121   3.4759   1.3368 2.118556 1.944485 
1 1 1  -24    7   45 o   6.3221   0.8541   45.352   10.487   44.056   15.787   46.375   14.029   6.1309   1.3260   6.5133   1.0769 -0.3823438 1.708272 
1 1 1  -24    7   46 o   12.421   0.5578  163.297   13.831  159.199   19.998  167.054   19.150   12.247   0.8164   12.594   0.7603 -0.3469601 1.115595 
1 1 1  -24    8    1 o   30.264   0.5444  919.516   32.930  874.829   46.248  965.469   46.898   29.517   0.7834   31.012   0.7561 -1.495785 1.088791 
1 1 1  -24    8    2 o   18.794   0.5253  354.516   19.743  351.377   27.812  357.704   28.032   18.710   0.7432   18.878   0.7424 -0.1677876 1.050528 
1 1 1  -24    8    3 o   18.125   0.5226  329.667   18.936  317.817   26.612  341.822   26.951   17.794   0.7478   18.455   0.7302 -0.6613655 1.045123 
1 1 1  -24    8    4 o   34.561   0.5614  1199.56   38.804  1185.18   54.868  1213.96   54.888   34.353   0.7986   34.769   0.7893 -0.4163017 1.122829 
1 1 1  -24    8    5 o   13.159   0.5619  173.872   14.785  172.976   20.677  174.810   21.150   13.125   0.7877   13.193   0.8016 -0.6842136E-01 1.123823 
1 1 1  -24    8    6 o   23.581   0.5131  558.018   24.200  566.624   34.334  549.523   34.114   23.762   0.7225   23.400   0.7289 0.3620586 1.026295 
1 1 1  -24    8    7 o   12.345   0.5744  153.068   14.177  153.225   20.344  152.921   19.768   12.350   0.8236   12.339   0.8010 0.1072884E-01 1.148891 
1 1 1  -24    8    8 o   9.7086   0.6524   94.077   12.489  118.204   18.519   73.953   16.914   10.846   0.8538   8.5715   0.9866 2.274032 1.304741 
1 1 1  -24    8    9 f   16.069   0.5234  259.491   16.784  279.756   23.777  239.366   23.695   16.698   0.7120   15.441   0.7673 1.256530 1.046735 
1 1 1  -24    8   10 o   12.426   0.5577  154.915   13.850  162.729   19.864  147.520   19.322   12.731   0.7801   12.120   0.7971 0.6105795 1.115334 
1 1 1  -24    8   11 o   31.863   0.5295  1019.14   33.737  1045.73   47.746  992.625   47.676   32.280   0.7396   31.447   0.7581 0.8331604 1.059058 
1 1 1  -24    8   12 o   21.396   0.4903  458.882   20.971  446.015   29.149  472.689   30.194   21.085   0.6912   21.706   0.6955 -0.6209259 0.9805813 
1 1 1  -24    8   13 o   38.666   0.5691  1501.63   44.002  1465.06   61.861  1539.07   62.601   38.188   0.8099   39.143   0.7996 -0.9549713 1.138168 
1 1 1  -24    8   14 o   29.656   0.5111  882.487   30.305  857.837   42.357  908.335   43.375   29.231   0.7245   30.080   0.7210 -0.8486519 1.022137 
1 1 1  -24    8   15 o   31.252   0.5182  980.524   32.384  958.666   45.283  1003.41   46.330   30.896   0.7328   31.609   0.7329 -0.7127209 1.036406 
1 1 1  -24    8   16 o   34.434   0.5341  1191.01   36.772  1152.34   51.571  1231.01   52.447   33.864   0.7615   35.003   0.7492 -1.139530 1.068206 
1 1 1  -24    8   17 o   7.2716   0.7035   52.827   10.174   48.927   13.542   57.882   15.416   6.9676   0.9718   7.5757   1.0174 -0.6080670 1.406958 
1 1 1  -24    8   18 o   4.3722   0.9292   19.082   8.9711   13.338   12.385   25.421   13.012   3.8221   1.3262   4.9223   1.3018 -1.100146 1.858328 
1 1 1  -24    8   19 o   31.938   0.5131  1024.40   32.774  1020.55   46.026  1028.36   46.681   31.878   0.7219   31.999   0.7294 -0.1203766 1.026253 
1 1 1  -24    8   20 o   19.488   0.4625  381.355   18.017  382.683   25.118  379.948   25.856   19.524   0.6433   19.451   0.6646 0.7245827E-01 0.9249532 
1 1 1  -24    8   21 o   43.782   0.5995  1930.92   52.491  1946.67   74.030  1914.99   74.437   43.964   0.8419   43.600   0.8536 0.3635330 1.198978 
1 1 1  -24    8   22 o   14.138   0.4932  200.849   13.935  212.169   19.888  189.933   19.530   14.531   0.6843   13.746   0.7104 0.7850552 0.9863868 
1 1 1  -24    8   23 o   20.072   0.4694  404.536   18.837  417.000   27.029  392.764   26.267   20.372   0.6634   19.771   0.6643 0.6010132 0.9387969 
1 1 1  -24    8   24 o   16.929   0.6057  298.682   18.905  262.517   32.923  316.473   23.091   16.110   1.0218   17.748   0.6505 -1.638302 1.211303 
1 1 1  -24    8   25 o   12.483   0.6337  156.183   14.758  160.152   26.227  154.344   17.852   12.579   1.0425   12.387   0.7206 0.1911182 1.267327 
1 1 1  -24    8   26 o   15.817   0.6730  251.473   21.289   0.0000   0.0000  251.473   21.289  ?   ?    15.817   0.6730      ?      ? 
1 1 1  -24    8   27 o   23.691   0.6663  564.256   31.570   0.0000   0.0000  564.256   31.570  ?   ?    23.691   0.6663      ?      ? 
1 1 1  -24    8   28 o   29.313   0.7062  864.836   41.405   0.0000   0.0000  864.836   41.405  ?   ?    29.313   0.7062      ?      ? 
1 1 1  -24    8   29 o   14.036   0.7092  198.343   19.909   0.0000   0.0000  198.343   19.909  ?   ?    14.036   0.7092      ?      ? 
1 1 1  -24    8   30 o   30.587   0.6352  949.168   36.410  954.083   44.418  939.100   63.569   30.771   0.7217   30.403   1.0455 0.3684540 1.270383 
1 1 1  -24    8   31 o   8.5822   0.8338   75.092   13.901   74.563   17.656   75.954   22.548   8.5640   1.0308   8.6003   1.3109 -0.3623199E-01 1.667649 
1 1 1  -24    8   32 o   10.524   0.7301  113.433   14.760  115.409   18.565  110.038   24.336   10.676   0.8695   10.371   1.1732 0.3042784 1.460292 
1 1 1  -24    8   33 o   9.1646   0.8820   94.031   14.349  110.816   18.219   66.612   23.286   10.455   0.8713   7.8741   1.5338 2.580986 1.764008 
1 1 1  -24    8   34 o   20.306   0.6104  427.612   23.411  448.282   29.140  389.976   39.319   21.068   0.6916   19.543   1.0060 1.524937 1.220739 
1 1 1  -24    8   35 f   15.753   0.6362  257.888   19.036  270.350   23.842  235.973   31.617   16.339   0.7296   15.166   1.0424 1.172774 1.272343 
1 1 1  -24    8   36 o   6.6763   1.0324   48.222   12.978   47.272   16.200   49.925   21.683   6.6399   1.2661   6.7127   1.6311 -0.7278585E-01 2.064836 
1 1 1  -24    8   37 o   7.0044   0.9955   50.989   12.985   44.489   16.010   63.485   22.197   6.4097   1.2935   7.5991   1.5137 -1.189386 1.991092 
1 1 1  -24    8   38 o   8.7332   0.7537   78.271   12.539   81.811   21.425   76.427   15.464   8.8362   1.2123   8.6303   0.8959 0.2058868 1.507467 
1 1 1  -24    8   39 o   8.8660   0.7114   79.221   12.304   91.756   20.234   71.866   15.499   9.3837   1.0781   8.3483   0.9283 1.035448 1.422704 
1 1 1  -24    8   40 o   14.595   0.6362  232.516   16.969  185.292   28.939  257.260   20.948   13.292   1.0886   15.898   0.6588 -2.606055 1.272432 
1 1 1  -24    8   41 o   4.5686   0.9514   22.929   9.3437   28.260   13.819   18.438   12.682   5.0060   1.3495   4.1312   1.3415 0.8747792 1.902819 
1 1 1  -24    8   42 o   10.285   0.5752  110.188   11.635   86.344   16.157  135.868   16.768   9.0883   0.8889   11.482   0.7302 -2.393550 1.150360 
1 1 1  -24    8   43 o   5.3686   0.8963   33.007   9.6241   41.929   13.663   24.220   13.559   6.1431   1.1544   4.5940   1.3713 1.549070 1.792506 
1 1 1  -24    8   44 o   10.510   0.5992  115.945   12.544  121.080   18.748  111.783   16.878   10.702   0.8759   10.318   0.8179 0.3831911 1.198390 
1 1 1  -24    8   45 o   12.198   0.5556  156.988   13.499  150.625   19.727  162.591   18.511   11.933   0.8266   12.463   0.7426 -0.5308199 1.111183 
1 1 1  -24    9    1 o   33.820   0.5610  1148.32   37.942  1135.07   53.186  1162.05   54.143   33.621   0.7909   34.018   0.7958 -0.3963814 1.122011 
1 1 1  -24    9    2 o   17.518   0.5291  308.045   18.530  296.378   26.125  319.858   26.287   17.183   0.7602   17.852   0.7362 -0.6697674 1.058276 
1 1 1  -24    9    3 o   33.650   0.5581  1136.87   37.555  1120.32   52.795  1153.83   53.432   33.402   0.7903   33.898   0.7881 -0.4963799 1.116119 
1 1 1  -24    9    4 o   19.554   0.5158  383.877   20.161  368.831   28.519  398.907   28.504   19.170   0.7439   19.939   0.7148 -0.7690716 1.031626 
1 1 1  -24    9    5 o   17.954   0.5139  323.508   18.435  304.706   25.896  342.828   26.250   17.424   0.7431   18.485   0.7101 -1.060772 1.027825 
1 1 1  -24    9    6 o   27.790   0.5245  775.035   29.148  783.997   41.455  766.272   40.993   27.949   0.7416   27.631   0.7418 0.3177757 1.048919 
1 1 1  -24    9    7 o   12.253   0.5778  151.411   14.099  141.785   20.469  160.100   19.448   11.878   0.8616   12.628   0.7700 -0.7500648 1.155568 
1 1 1  -24    9    8 o   36.243   0.5634  1319.00   40.831  1293.56   57.574  1344.75   57.915   35.890   0.8021   36.596   0.7913 -0.7054062 1.126706 
1 1 1  -24    9    9 o   15.948   0.5204  255.033   16.589  267.274   23.817  243.499   23.119   16.320   0.7297   15.576   0.7421 0.7437000 1.040769 
1 1 1  -24    9   10 o   30.880   0.5282  957.244   32.619  971.681   46.028  942.679   46.233   31.115   0.7396   30.645   0.7543 0.4701004 1.056445 
1 1 1  -24    9   11 o   12.404   0.5528  154.388   13.701  157.326   19.885  151.733   18.904   12.516   0.7944   12.293   0.7689 0.2228365 1.105573 
1 1 1  -24    9   12 o   7.0833   1.0179   47.660   12.360   43.600   14.099   61.139   25.691   6.5757   1.0721   7.5910   1.7307 -1.015310 2.035813 
1 1 1  -24    9   13 f   23.407   0.6274  550.226   26.897  548.754   32.120  553.681   49.210   23.383   0.6868   23.431   1.0501 -0.4820442E-01 1.254746 
1 1 1  -24    9   14 o   19.312   0.4858  373.984   18.753  362.134   25.978  386.879   27.098   18.994   0.6839   19.631   0.6902 -0.6375179 0.9715964 
1 1 1  -24    9   15 o   26.284   0.4919  693.346   25.853  678.973   36.063  708.544   37.083   26.004   0.6934   26.564   0.6980 -0.5595474 0.9838614 
1 1 1  -24    9   16 o   35.784   0.5453  1286.36   39.001  1227.29   54.649  1347.68   55.678   34.945   0.7819   36.624   0.7601 -1.678829 1.090512 
1 1 1  -24    9   17 o   8.5327   0.6731   73.289   11.476   73.967   16.622   72.671   15.864   8.5692   0.9699   8.4961   0.9336 0.7315922E-01 1.346223 
1 1 1  -24    9   18 o   31.226   0.5174  979.496   32.295  1019.77   45.799  939.663   45.545   31.867   0.7186   30.585   0.7446 1.282005 1.034759 
1 1 1  -24    9   19 o   15.938   0.6080  258.697   18.009  247.778   31.694  263.903   21.885   15.666   1.0115   16.211   0.6750 -0.5443792 1.216084 
1 1 1  -24    9   20 o   9.9825   0.7419  106.163   13.384   87.346   23.638  115.042   16.237   9.2702   1.2750   10.695   0.7591 -1.424519 1.483831 
1 1 1  -24    9   21 o   14.250   0.6169  213.270   16.138  181.727   28.059  228.863   19.728   13.406   1.0465   15.095   0.6534 -1.689613 1.233780 
1 1 1  -24    9   22 o   4.6712   1.0555   20.612   10.548   26.635   18.779   17.836   12.750   5.1241   1.6291   4.2183   1.3425 0.9057755 2.111024 
1 1 1  -24    9   23 o   26.156   0.6002  696.370   29.337  669.910   51.138  709.351   35.818   25.744   0.9932   26.568   0.6741 -0.8236923 1.200349 
1 1 1  -24    9   24 o   12.258   0.6388  151.322   14.530  152.475   25.972  150.796   17.530   12.272   1.0582   12.245   0.7158 0.2675247E-01 1.277561 
1 1 1  -24    9   25 o   8.9799   0.8655   81.330   15.543   0.0000   0.0000   81.330   15.543  ?   ?    8.9799   0.8655      ?      ? 
1 1 1  -24    9   26 o   11.353   0.7203  129.508   14.778  132.694   27.760  128.248   17.457   11.421   1.2153   11.285   0.7734 0.1356649 1.440553 
1 1 1  -24    9   27 o   19.128   0.5759  350.791   20.798  423.899   37.321  317.860   25.048   20.483   0.9110   17.773   0.7047 2.709175 1.151758 
1 1 1  -24    9   28 o   17.151   0.5933  283.984   18.979  332.654   34.720  263.244   22.665   18.129   0.9576   16.172   0.7007 1.956676 1.186604 
1 1 1  -24    9   29 o   3.8684   1.1136   6.4544   13.728  -7.2812   23.614   13.466   16.872   3.6394   1.6177   4.0974   1.5309 -0.4579964 2.227199 
1 1 1  -24    9   30 o   3.8377   1.0641   9.6165   11.784   11.127   15.185   7.3297   18.685   3.8189   1.4468   3.8564   1.5608 -0.3744769E-01 2.128218 
1 1 1  -24    9   31 o   21.789   0.6054  486.853   24.891  500.983   30.765  460.073   42.354   22.298   0.6899   21.281   0.9951 1.016762 1.210858 
1 1 1  -24    9   32 o   11.700   0.6790  141.300   15.228  147.581   19.248  130.790   24.897   12.082   0.7966   11.318   1.0999 0.7640362 1.358085 
1 1 1  -24    9   33 o   7.4301   0.7351   55.447   10.821   63.118   16.761   49.965   14.170   7.8598   1.0663   7.0004   1.0121 0.8593779 1.470127 
1 1 1  -24    9   34 o   15.498   0.6251  244.911   18.562  246.258   23.195  242.512   30.956   15.596   0.7436   15.399   1.0051 0.1968088 1.250265 
1 1 1  -24    9   35 o   6.4366   1.0285   44.994   12.590   44.758   15.849   45.398   20.728   6.4603   1.2719   6.4130   1.6166 0.4727745E-01 2.056942 
1 1 1  -24    9   36 o   10.401   0.7844  118.136   14.849  130.183   18.250   94.543   25.540   11.310   0.8068   9.4919   1.3454 1.817939 1.568774 
1 1 1  -24    9   37 o   7.2758   0.9581   54.346   12.891   47.046   15.775   69.019   22.365   6.6081   1.2391   7.9434   1.4616 -1.335240 1.916167 
1 1 1  -24    9   38 o   7.3138   0.8834   60.390   11.746   46.454   19.234   68.678   14.834   6.4532   1.5160   8.1744   0.9073 -1.721107 1.766787 
1 1 1  -24    9   39 o   7.1609   0.9006   55.407   12.021   54.559   20.077   55.881   15.009   6.9907   1.4820   7.3312   1.0236 -0.3404479 1.801117 
1 1 1  -24    9   40 o   5.5117   1.0077   34.496   10.914   32.277   18.408   35.698   13.553   5.3271   1.5995   5.6962   1.2260 -0.3690825 2.015316 
1 1 1  -24    9   41 o   6.0569   0.9854   41.333   11.364   43.747   18.827   39.950   14.254   6.1235   1.5391   5.9903   1.2309 0.1331849 1.970763 
1 1 1  -24    9   42 o   9.8781   0.5758  101.429   11.368  103.003   15.875   99.772   16.288   9.9648   0.7965   9.7913   0.8318 0.1734781 1.151639 
1 1 1  -24    9   43 o   9.7027   0.6870  100.841   13.138   82.224   18.579  119.461   18.581   8.7433   1.0625   10.662   0.8713 -1.918838 1.374092 
1 1 1  -24    9   44 o   8.2077   0.7604   73.449   12.456   75.235   17.231   71.494   18.027   8.3381   1.0333   8.0773   1.1159 0.2607927 1.520791 
1 1 1  -24    9   45 f   3.2145   0.9924   0.7318   11.509  -4.6569   14.176   11.156   19.716   2.6625   1.2119   3.7665   1.5718 -1.104085 1.984731 
1 1 1  -24   10    1 o   8.5239   0.7377   73.174   12.570   72.829   17.471   73.544   18.099   8.5040   1.0272   8.5438   1.0592 -0.3978825E-01 1.475457 
1 1 1  -24   10    2 o   39.206   0.5959  1544.48   46.723  1552.28   65.727  1536.52   66.432   39.308   0.8361   39.105   0.8494 0.2030334 1.191839 
1 1 1  -24   10    3 o   19.037   0.5186  363.562   19.740  353.406   27.627  374.154   28.215   18.766   0.7361   19.309   0.7306 -0.5434914 1.037142 
1 1 1  -24   10    4 o   16.398   0.5239  269.844   17.180  265.035   24.158  274.764   24.437   16.250   0.7433   16.546   0.7384 -0.2959499 1.047749 
1 1 1  -24   10    5 o   17.623   0.5210  312.857   18.265  276.346   25.873  349.134   25.790   16.590   0.7798   18.656   0.6912 -2.065329 1.042010 
1 1 1  -24   10    6 f   4.5036   1.0121   19.135   10.750   28.881   15.394   9.8600   15.018   5.2529   1.4279   3.7543   1.4349 1.498546 2.024272 
1 1 1  -24   10    7 o   30.111   0.5321  910.396   32.028  944.823   45.336  876.097   45.252   30.682   0.7388   29.541   0.7659 1.140989 1.064179 
1 1 1  -24   10    8 f   37.750   0.5737  1431.64   43.299  1379.35   61.044  1484.58   61.426   37.054   0.8237   38.447   0.7988 -1.392597 1.147458 
1 1 1  -24   10    9 o   15.412   0.5272  238.050   16.235  250.159   23.535  227.057   22.425   15.786   0.7455   15.039   0.7456 0.7465448 1.054314 
1 1 1  -24   10   10 f   2.7328   0.8295  -6.5182   9.1259 -21.3850   13.232   6.9684   12.603   2.1187   1.0245   3.3469   1.3050 -1.228273 1.659094 
1 1 1  -24   10   11 o   8.0405   0.6902   65.257   11.074   62.078   15.926   68.234   15.410   7.8482   1.0146   8.2329   0.9359 -0.3847051 1.380316 
1 1 1  -24   10   12 o   5.6622   0.9260   35.075   10.786   18.912   16.468   47.219   14.274   4.4826   1.5304   6.8419   1.0431 -2.359309 1.852074 
1 1 1  -24   10   13 o   23.626   0.5005  560.611   23.644  545.735   33.449  575.467   33.426   23.311   0.7174   23.940   0.6981 -0.6292992 1.001039 
1 1 1  -24   10   14 o   16.255   0.7072  280.127   20.390  298.832   24.315  235.804   37.428   17.251   0.7047   15.260   1.2264 1.991099 1.414449 
1 1 1  -24   10   15 o   21.229   0.7205  451.433   30.467  399.742   41.374  512.663   45.030   19.907   1.0392   22.552   0.9984 -2.644558 1.441058 
1 1 1  -24   10   16 o   19.439   0.6018  384.167   21.895  367.948   38.025  392.211   26.780   19.109   0.9949   19.769   0.6773 -0.6603127 1.203611 
1 1 1  -24   10   17 o   29.722   0.6296  893.461   35.149  876.470   61.003  901.906   43.005   29.476   1.0348   29.968   0.7175 -0.4925785 1.259219 
1 1 1  -24   10   18 o   18.358   0.5981  341.941   20.619  331.383   35.686  347.232   25.262   18.121   0.9846   18.594   0.6793 -0.4723587 1.196231 
1 1 1  -24   10   19 o   22.764   0.6007  531.256   25.391  496.403   44.446  548.141   30.936   22.168   1.0025   23.361   0.6621 -1.192778 1.201397 
1 1 1  -24   10   20 o   16.729   0.6010  285.751   18.661  271.464   32.837  292.566   22.679   16.392   1.0016   17.066   0.6644 -0.6737766 1.201936 
1 1 1  -24   10   21 o   16.304   0.6054  273.126   18.354  253.173   31.970  282.936   22.416   15.826   1.0100   16.781   0.6679 -0.9549685 1.210889 
1 1 1  -24   10   22 o   24.178   0.4746  587.857   22.927  614.404   32.349  561.063   32.499   24.729   0.6541   23.626   0.6878 1.103647 0.9491365 
1 1 1  -24   10   23 o   26.753   0.4898  720.006   26.167  769.869   37.140  670.854   36.874   27.678   0.6709   25.828   0.7138 1.849558 0.9796585 
1 1 1  -24   10   24 o   16.936   0.5958  275.675   18.743  325.461   34.613  255.021   22.294   17.946   0.9644   15.925   0.7000 2.020842 1.191623 
1 1 1  -24   10   25 o   5.0274   1.0105   29.692   11.405   2.3416   22.999   38.611   13.134   3.9779   1.6810   6.0769   1.1220 -2.098958 2.021037 
1 1 1  -24   10   26 o   21.734   0.5760  465.665   23.708  508.668   41.502  444.834   28.885   22.437   0.9248   21.031   0.6867 1.406353 1.151923 
1 1 1  -24   10   27 f   14.518   0.6145  201.955   16.499  241.698   30.798  185.959   19.539   15.446   0.9970   13.591   0.7188 1.855485 1.229086 
1 1 1  -24   10   28 o   20.386   0.5883  414.962   22.470  432.368   39.763  406.796   27.235   20.665   0.9621   20.107   0.6772 0.5580311 1.176546 
1 1 1  -24   10   29 f   4.5741   0.9469   12.671   11.026  -5.9891   13.932   43.945   18.037   2.7376   1.2278   6.4106   1.4417 -3.673019 1.893734 
1 1 1  -24   10   30 o   26.691   0.6181  727.573   30.820  740.086   37.610  701.991   53.777   27.102   0.6939   26.280   1.0232 0.8223000 1.236233 
1 1 1  -24   10   31 f   7.5560   0.8633   56.883   12.460   43.071   16.000   78.172   19.864   6.3646   1.3009   8.7474   1.1354 -2.382799 1.726683 
1 1 1  -24   10   32 o   3.5343   1.0312   4.7613   11.695   6.5050   15.105   2.1514   18.480   3.5052   1.4087   3.5634   1.5064 -0.5817866E-01 2.062429 
1 1 1  -24   10   33 f   12.340   0.5549  153.391   13.657  169.763   20.133  139.438   18.587   12.948   0.7774   11.732   0.7921 1.216129 1.109878 
1 1 1  -24   10   34 o   19.732   0.4899  393.300   19.306  423.663   27.791  364.982   26.839   20.471   0.6788   18.992   0.7066 1.479134 0.9797805 
1 1 1  -24   10   35 o   5.9582   1.0444   41.503   13.203   53.902   16.546   19.770   21.907   7.2206   1.1458   4.6959   1.7464 2.524668 2.088703 
1 1 1  -24   10   36 o   17.298   0.6011  303.332   20.017  297.395   25.017  313.896   33.373   17.111   0.7310   17.484   0.9544 -0.3731747 1.202159 
1 1 1  -24   10   37 o   10.296   0.7373  108.453   14.335  105.885   17.512  113.669   24.957   10.169   0.8610   10.424   1.1972 -0.2543068 1.474625 
1 1 1  -24   10   38 o   3.2164   0.9787   1.1342   11.148   5.4577   13.475  -8.2449   19.846   3.2450   1.3210   3.1878   1.4444 0.5718398E-01 1.957351 
1 1 1  -24   10   39 o   5.7523   1.0158   35.464   11.376   45.136   18.809   29.885   14.285   6.3220   1.5086   5.1826   1.3608 1.139383 2.031640 
1 1 1  -24   10   40 o   22.151   0.5988  506.109   25.495  511.244   42.368  503.194   31.921   22.139   0.9569   22.163   0.7201 -0.2440834E-01 1.197583 
1 1 1  -24   10   41 f   7.0019   0.9581   55.095   12.968   53.405   19.917   56.338   17.085   6.7791   1.5079   7.2248   1.1824 -0.4457092 1.916234 
1 1 1  -24   10   42 o   10.911   0.6882  116.899   13.993  102.616   16.598  151.997   26.017   9.9198   0.8366   11.901   1.0930 -1.981639 1.376441 
1 1 1  -24   10   43 o   6.7646   1.0305   54.171   13.204   54.503   16.739   53.623   21.482   6.9264   1.2546   6.6028   1.6353 0.3236151 2.061064 
1 1 1  -24   10   44 o   7.9418   0.9376   74.127   13.672   78.401   17.166   66.713   22.610   8.5129   1.0082   7.3707   1.5811 1.142220 1.875258 
1 1 1  -24   10   45 o   2.6833   0.8807  -9.4261   10.913 -14.2506   13.831  -1.4695   17.762   2.2825   1.0888   3.0840   1.3846 -0.8015504 1.761406 
1 1 1  -24   11    1 o   6.5185   0.8759   43.708   11.173   38.611   15.548   49.152   16.067   6.0602   1.3201   6.9767   1.1514 -0.9164810 1.751743 
1 1 1  -24   11    2 o   31.167   0.5465  975.392   34.054  945.132   47.829  1006.50   48.495   30.675   0.7796   31.658   0.7659 -0.9826469 1.092906 
1 1 1  -24   11    3 o   22.391   0.5151  503.280   23.067  504.302   32.574  502.253   32.670   22.414   0.7267   22.368   0.7303 0.4600525E-01 1.030223 
1 1 1  -24   11    4 o   26.462   0.5213  702.947   27.590  699.896   38.830  706.058   39.209   26.404   0.7353   26.520   0.7393 -0.1154366 1.042668 
1 1 1  -24   11    5 f   5.9261   0.9592   36.663   11.305   49.904   16.516   24.989   15.508   6.9247   1.2380   4.9274   1.4655 1.997368 1.918435 
1 1 1  -24   11    6 o   17.674   0.5189  313.715   18.333  309.596   26.225  317.651   25.637   17.560   0.7467   17.789   0.7206 -0.2294636 1.037729 
1 1 1  -24   11    7 o   25.894   0.5142  673.168   26.627  667.670   37.740  678.618   37.574   25.788   0.7317   26.000   0.7226 -0.2118549 1.028384 
1 1 1  -24   11    8 o   41.219   0.6016  1708.73   49.564  1788.80   70.363  1629.87   69.829   42.182   0.8340   40.256   0.8673 1.926098 1.203263 
1 1 1  -24   11    9 o   20.066   0.5202  402.411   20.823  443.013   30.610  367.435   28.410   21.004   0.7287   19.127   0.7427 1.876896 1.040431 
1 1 1  -24   11   10 o   42.071   0.6080  1781.14   51.118  1870.93   72.533  1692.54   72.053   43.131   0.8408   41.012   0.8784 2.118416 1.216001 
1 1 1  -24   11   11 o   31.302   0.6551  982.294   38.482  999.991   67.524  973.782   46.831   31.472   1.0728   31.132   0.7521 0.3396702 1.310174 
1 1 1  -24   11   12 o   8.2310   0.8765   74.126   12.801   57.450   21.687   83.041   15.858   7.3784   1.5202   9.0836   0.8729 -1.705142 1.752991 
1 1 1  -24   11   13 o   30.866   0.6615  981.940   38.063  895.482   65.673  1025.67   46.707   29.776   1.1028   31.956   0.7308 -2.179832 1.322950 
1 1 1  -24   11   14 o   30.052   0.6399  917.095   36.115  884.493   62.418  933.502   44.280   29.613   1.0539   30.491   0.7261 -0.8781223 1.279833 
1 1 1  -24   11   15 o   41.018   0.7331  1717.95   56.285  1634.72   97.527  1759.51   68.922   40.201   1.2130   41.835   0.8237 -1.634811 1.466250 
1 1 1  -24   11   16 o   16.659   0.6164  283.918   19.257  265.717   33.102  293.228   23.675   16.229   1.0199   17.089   0.6927 -0.8601646 1.232869 
1 1 1  -24   11   17 f   29.216   0.6439  880.740   35.042  802.355   60.530  920.255   42.976   28.169   1.0744   30.262   0.7101 -2.092749 1.287830 
1 1 1  -24   11   18 o   25.547   0.4944  656.132   25.248  678.889   35.657  633.250   35.755   25.994   0.6859   25.100   0.7122 0.8935680 0.9887815 
1 1 1  -24   11   19 o   31.430   0.5165  993.621   32.451  1020.40   45.719  966.435   46.069   31.860   0.7175   31.000   0.7430 0.8597260 1.032923 
1 1 1  -24   11   20 o   15.390   0.4818  238.397   14.782  214.894   20.813  262.317   20.997   14.620   0.7118   16.160   0.6496 -1.540064 0.9636900 
1 1 1  -24   11   21 o   12.451   0.5129  155.888   12.771  157.457   18.213  154.370   17.912   12.512   0.7278   12.389   0.7229 0.1227751 1.025792 
1 1 1  -24   11   22 o   7.7470   0.6654   60.588   10.286   66.158   14.732   55.290   14.368   8.0967   0.9098   7.3972   0.9712 0.6995296 1.330743 
1 1 1  -24   11   23 o   12.862   0.5208  165.665   13.347  187.489   19.563  146.658   18.256   13.653   0.7164   12.071   0.7562 1.581796 1.041669 
1 1 1  -24   11   24 o   12.176   0.6861  144.346   15.217  163.339   28.858  137.033   17.908   12.686   1.1374   11.666   0.7675 1.019324 1.372174 
1 1 1  -24   11   25 o   6.7705   1.0108   47.419   12.010   48.648   23.655   46.991   13.941   6.7286   1.7436   6.8123   1.0232 -0.8374929E-01 2.021651 
1 1 1  -24   11   26 o   6.2663   1.0733   42.359   12.011   36.694   24.994   44.060   13.696   5.9409   1.8785   6.5918   1.0389 -0.6508999 2.146641 
1 1 1  -24   11   27 o   18.687   0.5986  345.056   20.855  373.171   37.569  332.534   25.073   19.196   0.9786   18.178   0.6896 1.017622 1.197180 
1 1 1  -24   11   28 o   35.684   0.6797  1300.42   45.161  1319.09   54.911  1261.40   79.390   36.171   0.7591   35.198   1.1278 0.9729919 1.359421 
1 1 1  -24   11   29 o   7.4622   0.9271   60.184   12.922   66.824   16.597   49.964   20.591   8.1088   1.0234   6.8156   1.5461 1.293257 1.854110 
1 1 1  -24   11   30 o   3.5931   1.0161   5.9738   11.566   13.644   14.913  -5.6068   18.324   3.9734   1.4471   3.2129   1.4267 0.7605531 2.032119 
1 1 1  -24   11   31 o   26.241   0.6227  711.377   30.523  737.826   37.460  659.128   52.650   27.049   0.6925   25.434   1.0350 1.614740 1.245309 
1 1 1  -24   11   32 o   20.542   0.4875  426.157   19.955  474.054   28.516  380.194   27.934   21.682   0.6576   19.401   0.7199 2.280745 0.9750289 
1 1 1  -24   11   33 o   8.8919   0.6614   80.551   11.752   82.539   17.054   78.753   16.217   8.9939   0.9481   8.7899   0.9225 0.2040367 1.322805 
1 1 1  -24   11   34 o   3.9618   0.9475   13.620   9.9511   0.5283   14.562   25.089   13.630   3.0960   1.3240   4.8276   1.3558 -1.731694 1.895028 
1 1 1  -24   11   35 o   8.2826   0.9092   76.413   13.702   87.084   17.470   59.352   22.089   9.2194   0.9475   7.3458   1.5521 1.873677 1.818450 
1 1 1  -24   11   36 f   5.5140   1.1524   31.575   14.353   16.759   19.298   49.914   21.470   4.3556   1.6353   6.6724   1.6242 -2.316841 2.304811 
1 1 1  -24   11   37 o   4.3120   1.1557   15.915   13.650   13.352   18.309   19.123   20.481   4.0833   1.5782   4.5408   1.6886 -0.4574947 2.311314 
1 1 1  -24   11   38 o   9.0447   0.7782   80.287   13.416   69.388   16.263  103.506   23.737   8.1794   0.9941   9.9101   1.1976 -1.730721 1.556454 
1 1 1  -24   11   39 o   10.659   0.8351  121.727   17.550  131.981   23.678  109.226   26.144   11.224   1.0548   10.095   1.2949 1.129058 1.670135 
1 1 1  -24   11   40 o   5.3003   1.0464   25.373   13.973  -1.2612   18.384   61.809   21.502   3.2709   1.4419   7.3297   1.5168 -4.058808 2.092747 
1 1 1  -24   11   41 o   9.9994   0.8319  107.515   16.587   96.998   22.660  119.657   24.347   9.4618   1.1974   10.537   1.1553 -1.075317 1.663898 
1 1 1  -24   11   42 o   4.5710   1.2382   16.205   16.361   39.962   26.397   1.3843   20.849   5.6275   1.9371   3.5145   1.5428 2.113050 2.476357 
1 1 1  -24   11   43 o   9.0378   0.8886   94.000   14.591   99.041   18.162   84.821   24.505   9.6328   0.9427   8.4428   1.5065 1.189979 1.777150 
1 1 1  -24   11   44 o   5.8058   0.9831   40.592   11.249   40.841   15.400   40.307   16.471   5.8575   1.3432   5.7541   1.4359 0.1034360 1.966210 
1 1 1  -24   12    1 o   13.506   0.5665  183.355   15.297  182.880   21.392  183.853   21.883   13.488   0.7930   13.523   0.8091 -0.3439331E-01 1.132922 
1 1 1  -24   12    2 o   26.961   0.5286  729.975   28.493  700.927   39.924  760.127   40.676   26.413   0.7558   27.509   0.7393 -1.095579 1.057238 
1 1 1  -24   12    3 o   16.342   0.5318  268.255   17.370  254.469   24.367  282.496   24.766   15.914   0.7656   16.771   0.7384 -0.8562889 1.063630 
1 1 1  -24   12    4 o   17.661   0.5168  313.327   18.245  299.877   25.715  326.962   25.892   17.278   0.7441   18.045   0.7174 -0.7662754 1.033669 
1 1 1  -24   12    5 o   30.199   0.5446  916.803   32.869  903.318   47.187  929.513   45.811   29.980   0.7870   30.418   0.7530 -0.4380131 1.089215 
1 1 1  -24   12    6 o   10.229   0.9328  116.716   15.631   89.344   29.765  127.139   18.368   9.2123   1.6773   11.245   0.8167 -2.032574 1.865579 
1 1 1  -24   12    7 o   26.817   0.6458  725.641   32.284  719.828   56.998  728.387   39.174   26.704   1.0672   26.930   0.7273 -0.2258511 1.291513 
1 1 1  -24   12    8 o   32.199   0.6710  1045.97   40.435  1040.62   70.917  1048.54   49.219   32.095   1.1048   32.303   0.7618 -0.2078629 1.342011 
1 1 1  -24   12    9 o   23.628   0.6228  553.028   27.412  586.326   49.250  538.083   32.995   24.108   1.0214   23.147   0.7127 0.9612732 1.245510 
1 1 1  -24   12   10 o   19.642   0.6328  386.237   22.930  393.939   41.555  382.865   27.495   19.757   1.0517   19.526   0.7040 0.2302055 1.265571 
1 1 1  -24   12   11 o   13.914   0.6486  186.035   16.888  220.050   30.752  171.346   20.209   14.769   1.0411   13.058   0.7738 1.711028 1.297143 
1 1 1  -24   12   12 o   19.448   0.6038  379.480   22.069  383.058   38.549  377.736   26.916   19.498   0.9886   19.399   0.6937 0.9869957E-01 1.207693 
1 1 1  -24   12   13 o   7.4960   0.8580   51.456   11.914   80.063   21.554   38.870   14.297   8.8972   1.2113   6.0948   1.2155 2.802319 1.715969 
1 1 1  -24   12   14 o   13.648   0.5386  187.574   14.633  209.411   20.792  166.141   20.598   14.440   0.7199   12.856   0.8011 1.584589 1.077103 
1 1 1  -24   12   15 o   8.0089   0.7183   64.692   11.491   65.859   16.742   63.653   15.801   8.0756   1.0366   7.9423   0.9947 0.1333895 1.436636 
1 1 1  -24   12   16 o   30.849   0.5193  956.796   32.038  965.006   45.227  948.527   45.391   30.983   0.7299   30.715   0.7389 0.2677078 1.038614 
1 1 1  -24   12   17 o   24.404   0.4917  598.460   23.999  600.273   33.899  596.638   33.980   24.441   0.6935   24.366   0.6973 0.7475662E-01 0.9834285 
1 1 1  -24   12   18 o   21.992   0.4856  486.062   21.352  472.941   30.168  499.234   30.226   21.693   0.6953   22.291   0.6780 -0.5975876 0.9711584 
1 1 1  -24   12   19 o   24.751   0.4877  615.972   24.133  631.707   33.989  599.975   34.271   25.072   0.6778   24.430   0.7014 0.6420383 0.9753994 
1 1 1  -24   12   20 o   10.986   0.5524  121.350   12.130  125.911   17.529  117.158   16.804   11.184   0.7837   10.788   0.7788 0.3952951 1.104870 
1 1 1  -24   12   21 o   7.2275   0.6995   52.794   10.109   53.209   14.483   52.400   14.117   7.2545   0.9982   7.2005   0.9803 0.5397129E-01 1.399061 
1 1 1  -24   12   22 o   24.133   0.4749  585.488   22.917  590.836   32.136  579.954   32.691   24.247   0.6627   24.019   0.6805 0.2275696 0.9498711 
1 1 1  -24   12   23 o   9.6403   0.7718   93.423   13.346   96.029   25.392   92.429   15.688   9.7038   1.3084   9.5769   0.8190 0.1268711 1.543578 
1 1 1  -24   12   24 o   33.959   0.6248  1134.70   40.645  1264.68   69.681  1067.67   50.040   35.358   0.9854   32.561   0.7684 2.797272 1.249559 
1 1 1  -24   12   25 o   4.9480   1.1405   23.469   11.624   25.745   23.844   22.760   13.312   5.2314   1.8387   4.6646   1.3499 0.5667300 2.281002 
1 1 1  -24   12   26 o   14.489   0.6323  213.742   16.778  208.194   30.428  216.166   20.111   14.322   1.0623   14.657   0.6861 -0.3348284 1.264569 
1 1 1  -24   12   27 o   35.162   0.6424  1230.30   43.131  1318.23   73.887  1184.86   53.121   36.045   1.0249   34.279   0.7748 1.765915 1.284869 
1 1 1  -24   12   28 o   12.305   0.6730  154.235   15.805  155.989   19.687  151.054   26.511   12.430   0.7919   12.180   1.0883 0.2497892 1.345936 
1 1 1  -24   12   29 o   3.8461   1.0573   9.0031   11.549   4.7988   14.866   15.403   18.342   3.3893   1.3845   4.3030   1.5984 -0.9136605 2.114690 
1 1 1  -24   12   30 o   18.078   0.6123  336.149   20.841  347.091   25.733  315.288   35.532   18.554   0.6935   17.602   1.0093 0.9512863 1.224573 
1 1 1  -24   12   31 o   14.274   0.6957  224.783   17.953  261.081   22.397  159.530   30.029   16.085   0.6962   12.463   1.2048 3.622625 1.391442 
1 1 1  -24   12   32 o   24.512   0.4925  607.190   24.117  646.323   34.360  569.191   33.858   25.297   0.6791   23.728   0.7135 1.569553 0.9850234 
1 1 1  -24   12   33 o   7.5397   0.8291   60.451   11.969   67.245   16.165   52.205   17.806   8.1035   0.9974   6.9760   1.3247 1.127508 1.658202 
1 1 1  -24   12   34 o   3.5087   1.0001   5.3861   11.026  -0.9666   15.045   12.756   16.205   3.0651   1.3285   3.9523   1.4953 -0.8872383 2.000218 
1 1 1  -24   12   35 o   6.0011   1.0325   42.372   12.810   53.197   16.002   23.061   21.373   7.1610   1.1173   4.8411   1.7367 2.319897 2.065034 
1 1 1  -24   12   36 o   15.072   0.6287  230.074   18.049  223.627   22.227  242.557   30.928   14.820   0.7499   15.323   1.0092 -0.5036821 1.257308 
1 1 1  -24   12   37 o   11.833   0.6840  142.224   15.223  137.528   18.482  152.130   26.842   11.596   0.7969   12.070   1.1119 -0.4739151 1.367982 
1 1 1  -24   12   38 o   11.920   0.6899  148.618   15.132  150.459   18.242  144.557   27.095   12.129   0.7520   11.712   1.1568 0.4171801 1.379749 
1 1 1  -24   12   39 f   8.3396   0.9687   78.055   15.370   92.240   21.106   62.042   22.425   9.3275   1.1314   7.3517   1.5727 1.975818 1.937404 
1 1 1  -24   12   40 f   6.2648   1.0295   44.687   12.711   56.405   19.020   35.228   17.088   7.0373   1.4006   5.4923   1.5091 1.544983 2.058919 
1 1 1  -24   12   41 o   14.406   0.6402  221.239   17.771  203.431   28.537  232.521   22.713   13.822   1.0323   14.989   0.7577 -1.167099 1.280473 
1 1 1  -24   12   42 o   4.0527   1.1462   12.689   12.993   23.657   24.096   8.1937   15.427   4.6581   1.8077   3.4473   1.4096 1.210757 2.292308 
1 1 1  -24   12   43 o   7.9661   0.7648   69.411   12.159   74.341   17.209   64.498   17.181   8.2744   1.0399   7.6578   1.1218 0.6165915 1.529624 
1 1 1  -24   12   44 o   12.694   0.5885  171.617   14.915  177.975   20.781  164.861   21.421   12.965   0.8014   12.424   0.8621 0.5408878 1.177060 
1 1 1  -24   13    1 o   22.682   0.6346  512.771   27.278  533.773   47.199  502.240   33.425   23.005   1.0259   22.360   0.7474 0.6449718 1.269279 
1 1 1  -24   13    2 o   4.4534   1.0173   6.0148   11.965   42.143   20.921 -11.5473   14.586   6.3058   1.6425   2.6009   1.2006 3.704955 2.034511 
1 1 1  -24   13    3 o   19.209   0.6598  383.796   23.333  339.386   40.827  405.336   28.434   18.328   1.1138   20.091   0.7076 -1.763163 1.319578 
1 1 1  -24   13    4 o   28.911   0.6620  850.180   35.920  817.668   62.103  866.525   44.033   28.454   1.0913   29.368   0.7497 -0.9141197 1.323987 
1 1 1  -24   13    5 o   10.001   0.8481   99.169   15.210  105.857   29.219   96.683   17.814   10.202   1.4320   9.7991   0.9090 0.4028959 1.696155 
1 1 1  -24   13    6 o   10.943   0.7830  108.182   15.312  150.612   31.122   94.630   17.588   12.191   1.2765   9.6949   0.9071 2.495730 1.565945 
1 1 1  -24   13    7 o   31.731   0.6690  1016.67   39.755  1006.99   69.565  1021.37   48.445   31.578   1.1015   31.884   0.7597 -0.3064861 1.338076 
1 1 1  -24   13    8 o   18.492   0.6218  331.829   21.357  376.907   39.159  312.744   25.480   19.335   1.0126   17.648   0.7219 1.687370 1.243603 
1 1 1  -24   13    9 o   7.0748   0.8922   53.369   11.792   44.779   18.935   58.811   15.072   6.5097   1.4870   7.6400   0.9864 -1.130294 1.784403 
1 1 1  -24   13   10 o   21.120   0.5105  446.659   21.536  472.444   31.463  423.929   29.540   21.692   0.7252   20.548   0.7188 1.143187 1.021096 
1 1 1  -24   13   11 o   15.816   0.5204  250.139   16.419  276.047   24.061  227.561   22.462   16.580   0.7256   15.052   0.7462 1.528154 1.040791 
1 1 1  -24   13   12 o   6.7158   0.8372   46.832   10.839   43.359   16.376   49.540   14.460   6.4243   1.3187   7.0072   1.0318 -0.5828924 1.674425 
1 1 1  -24   13   13 o   16.810   0.5012  283.011   16.825  302.945   24.569  265.406   23.089   17.366   0.7074   16.254   0.7103 1.111801 1.002454 
1 1 1  -24   13   14 o   8.7640   0.6671   78.163   11.583   70.639   17.038   84.630   15.795   8.3620   1.0187   9.1660   0.8616 -0.8039312 1.334262 
1 1 1  -24   13   15 o   7.1851   0.7907   52.849   11.063   60.216   16.057   46.191   15.264   7.7178   1.0402   6.6524   1.1910 1.065485 1.581321 
1 1 1  -24   13   16 o   11.590   0.5752  135.260   13.331  134.486   19.001  136.011   18.708   11.557   0.8221   11.624   0.8047 -0.6698895E-01 1.150370 
1 1 1  -24   13   17 o   26.246   0.4964  692.654   26.046  713.851   36.758  671.280   36.912   26.652   0.6896   25.840   0.7142 0.8115654 0.9928207 
1 1 1  -24   13   18 o   29.299   0.5101  863.416   29.884  880.278   42.190  846.438   42.334   29.588   0.7129   29.010   0.7296 0.5780315 1.020124 
1 1 1  -24   13   19 o   40.197   0.5772  1627.88   46.398  1645.34   65.270  1610.04   65.969   40.418   0.8074   39.976   0.8251 0.4421692 1.154444 
1 1 1  -24   13   20 o   18.032   0.4817  326.675   17.366  320.107   24.234  333.608   24.899   17.846   0.6790   18.218   0.6834 -0.3718243 0.9633206 
1 1 1  -24   13   21 o   19.920   0.4710  398.807   18.761  390.794   26.454  406.917   26.612   19.718   0.6708   20.122   0.6613 -0.4040928 0.9419316 
1 1 1  -24   13   22 o   7.0380   0.9320   52.942   11.885   47.420   20.867   55.593   14.460   6.6606   1.5887   7.4153   0.9750 -0.7547522 1.864060 
1 1 1  -24   13   23 o   28.835   0.5963  820.205   32.895  900.715   56.399  778.698   40.496   29.853   0.9446   27.817   0.7279 2.035906 1.192528 
1 1 1  -24   13   24 o   9.5190   0.8226   93.520   13.774   89.305   26.503   95.080   16.123   9.3300   1.4203   9.7080   0.8304 -0.3779993 1.645259 
1 1 1  -24   13   25 o   26.851   0.5833  704.345   29.898  804.309   51.890  654.667   36.580   28.202   0.9200   25.500   0.7173 2.702824 1.166523 
1 1 1  -24   13   26 o   6.5809   1.0458   44.304   12.334   50.665   23.517   41.890   14.486   6.8493   1.7194   6.3124   1.1911 0.5369582 2.091645 
1 1 1  -24   13   27 o   11.080   0.7100  122.678   15.003  118.317   18.463  131.156   25.743   10.818   0.8534   11.342   1.1349 -0.5240831 1.419937 
1 1 1  -24   13   28 o   26.319   0.6209  707.624   30.440  719.477   37.045  682.986   53.409   26.722   0.6932   25.917   1.0304 0.8046379 1.241844 
1 1 1  -24   13   29 o   4.4667   1.2189   13.879   13.437   12.492   15.282   18.603   28.205   3.9130   1.4579   5.0204   1.9537 -1.107427 2.437714 
1 1 1  -24   13   30 o   29.333   0.6439  861.349   34.912  842.193   41.810  905.468   63.450   28.883   0.7238   29.784   1.0652 -0.9011536 1.287817 
1 1 1  -24   13   31 o   23.430   0.4962  554.753   23.241  561.856   32.511  547.329   33.238   23.588   0.6891   23.273   0.7141 0.3152676 0.9923912 
1 1 1  -24   13   32 o   5.7272   1.0688   37.430   12.564   44.323   15.784   25.510   20.757   6.4339   1.2717   5.0204   1.7181 1.413474 2.137551 
1 1 1  -24   13   33 o   20.925   0.5913  443.101   23.555  437.362   29.078  454.056   40.174   20.784   0.6995   21.066   0.9535 -0.2818642 1.182605 
1 1 1  -24   13   34 o   5.1690   1.1231   28.730   12.403   28.614   15.445   28.942   20.815   5.1223   1.4449   5.2158   1.7198 -0.9358120E-01 2.246198 
1 1 1  -24   13   35 o   12.392   0.6711  156.629   15.784  153.786   19.405  162.187   27.134   12.280   0.7901   12.504   1.0850 -0.2238188 1.342220 
1 1 1  -24   13   36 o   15.529   0.6132  243.444   17.916  236.031   21.766  259.019   31.550   15.231   0.7146   15.827   0.9967 -0.5962315 1.226388 
1 1 1  -24   13   37 o   8.2998   0.8462   74.274   12.633   75.824   15.366   71.040   22.193   8.5769   0.8958   8.0226   1.4359 0.5543041 1.692396 
1 1 1  -24   13   38 o   3.7182   0.9728  -2.7892   10.781 -18.2728   12.959   32.018   19.430   2.1297   1.0258   5.3067   1.6531 -3.177030 1.945534 
1 1 1  -24   13   39 o   15.925   0.6187  259.406   18.427  251.150   22.270  277.327   32.812   15.637   0.7121   16.214   1.0118 -0.5775385 1.237306 
1 1 1  -24   13   40 o   5.4037   1.0016   33.081   11.581   49.222   16.919   18.851   15.886   6.5930   1.3290   4.2144   1.4988 2.378576 2.003122 
1 1 1  -24   13   41 o   4.7644   1.2158   20.295   13.787   43.060   26.372   11.733   16.172   5.8060   1.9368   3.7227   1.4702 2.083242 2.431618 
1 1 1  -24   13   42 o   9.4123   0.9842  102.945   15.704   99.465   29.849  104.277   18.466   8.9346   1.7330   9.8900   0.9336 -0.9554529 1.968428 
1 1 1  -24   13   43 o   3.8088   1.0140   14.388   10.811   7.5953   15.092   21.547   15.494   3.3398   1.3829   4.2779   1.4834 -0.9381299 2.027994 
1 1 1  -24   14    1 o   25.600   0.6491  660.778   31.276  656.488   54.232  662.915   38.284   25.508   1.0630   25.691   0.7451 -0.1824818 1.298143 
1 1 1  -24   14    2 o   42.179   0.7708  1816.14   60.904  1735.59  105.468  1856.44   74.600   41.399   1.2738   42.960   0.8682 -1.561436 1.541570 
1 1 1  -24   14    3 o   35.863   0.7175  1318.12   48.071  1233.92   83.211  1360.30   58.893   34.935   1.1909   36.791   0.8004 -1.855820 1.434905 
1 1 1  -24   14    4 o   30.719   0.5378  947.973   33.038  951.427   46.429  944.431   47.023   30.777   0.7543   30.662   0.7668 0.1156330 1.075607 
1 1 1  -24   14    5 o   9.5372   0.7385   94.534   13.540   79.808   21.345  104.449   17.515   8.8837   1.2014   10.191   0.8594 -1.307026 1.477099 
1 1 1  -24   14    6 o   31.035   0.5452  967.156   33.830  1002.62   48.406  933.294   47.300   31.591   0.7661   30.478   0.7760 1.113560 1.090440 
1 1 1  -24   14    7 o   16.415   0.5439  269.786   17.761  279.390   26.721  262.185   23.773   16.672   0.8013   16.157   0.7357 0.5150566 1.087823 
1 1 1  -24   14    8 o   22.862   0.5122  523.693   23.394  554.881   34.029  495.744   32.214   23.506   0.7239   22.218   0.7250 1.288004 1.024475 
1 1 1  -24   14    9 o   9.0700   0.7087   82.010   12.713   89.243   19.797   76.934   16.583   9.4024   1.0528   8.7376   0.9490 0.6647768 1.417346 
1 1 1  -24   14   10 o   21.028   0.5083  444.256   21.331  443.772   31.176  444.683   29.250   21.014   0.7418   21.041   0.6951 -0.2794075E-01 1.016547 
1 1 1  -24   14   11 o   6.8921   0.8077   48.165   10.854   54.167   16.532   43.617   14.389   7.3150   1.1300   6.4692   1.1545 0.8458142 1.615445 
1 1 1  -24   14   12 o   12.638   0.5524  161.429   13.878  152.577   20.430  169.014   18.911   12.310   0.8298   12.966   0.7293 -0.6562195 1.104714 
1 1 1  -24   14   13 o   14.018   0.5259  197.424   14.723  200.818   21.470  194.412   20.229   14.130   0.7597   13.906   0.7273 0.2238035 1.051781 
1 1 1  -24   14   14 o   18.458   0.4922  341.973   18.141  369.573   26.117  316.242   25.217   19.179   0.6809   17.738   0.7108 1.441442 0.9843085 
1 1 1  -24   14   15 o   17.448   0.5033  306.071   17.560  304.919   25.075  307.180   24.598   17.415   0.7199   17.482   0.7035 -0.6654930E-01 1.006607 
1 1 1  -24   14   16 o   16.431   0.5021  271.470   16.499  276.557   23.335  266.384   23.332   16.586   0.7034   16.277   0.7167 0.3095379 1.004267 
1 1 1  -24   14   17 o   12.249   0.7368  154.878   16.216  159.084   19.270  144.670   30.020   12.573   0.7663   11.925   1.2587 0.6473799 1.473624 
1 1 1  -24   14   18 o   10.026   0.8549  107.778   15.159  115.545   18.089   89.458   27.782   10.707   0.8447   9.3450   1.4865 1.362140 1.709702 
1 1 1  -24   14   19 o   15.667   0.6688  252.323   18.980  258.738   22.660  237.243   34.744   16.041   0.7063   15.293   1.1360 0.7479982 1.337659 
1 1 1  -24   14   20 o   13.137   0.5231  173.932   13.719  179.949   19.069  167.477   19.752   13.376   0.7128   12.898   0.7657 0.4775572 1.046130 
1 1 1  -24   14   21 o   21.408   0.4693  460.074   20.079  439.655   27.869  482.114   28.955   20.914   0.6663   21.901   0.6610 -0.9874821 0.9385546 
1 1 1  -24   14   22 o   31.299   0.6136  981.833   36.747  1011.54   62.126  965.846   45.575   31.621   0.9823   30.977   0.7356 0.6440792 1.227249 
1 1 1  -24   14   23 o   21.310   0.5891  464.676   23.575  438.850   40.499  477.911   28.993   20.822   0.9725   21.799   0.6650 -0.9770584 1.178137 
1 1 1  -24   14   24 o   8.6578   0.8486   75.138   13.095   79.190   25.304   73.656   15.304   8.7786   1.4412   8.5369   0.8963 0.2417631 1.697231 
1 1 1  -24   14   25 o   21.381   0.5933  457.068   24.296  477.310   41.104  446.198   30.121   21.713   0.9465   21.049   0.7155 0.6643543 1.186511 
1 1 1  -24   14   26 o   11.302   0.9403  130.416   21.060  125.808   27.753  136.673   32.336   11.085   1.2518   11.520   1.4035 -0.4343624 1.880633 
1 1 1  -24   14   27 o   18.147   0.6458  312.077   21.103  286.943   24.511  384.103   41.492   16.869   0.7265   19.424   1.0680 -2.555157 1.291698 
1 1 1  -24   14   28 o   2.8530   1.2461  -2.3063   13.450  -2.3063   13.450   0.0000   0.0000   2.8530   1.2461  ?   ?       ?      ? 
1 1 1  -24   14   29 f   18.508   0.6986  345.570   25.858  345.570   25.858   0.0000   0.0000   18.508   0.6986  ?   ?       ?      ? 
1 1 1  -24   14   30 o   18.556   0.6950  347.645   25.791  347.645   25.791   0.0000   0.0000   18.556   0.6950  ?   ?       ?      ? 
1 1 1  -24   14   31 o   12.387   0.6809  159.917   15.792  166.559   19.458  147.098   27.030   12.821   0.7588   11.953   1.1307 0.8675737 1.361702 
1 1 1  -24   14   32 o   23.330   0.6071  562.854   26.673  581.274   32.953  527.858   45.422   23.968   0.6874   22.692   1.0008 1.276115 1.214188 
1 1 1  -24   14   33 o   9.5765   0.7954   99.284   14.306  111.586   18.187   79.318   23.170   10.456   0.8697   8.6973   1.3320 1.758406 1.590820 
1 1 1  -24   14   34 o   7.0513   0.8415   52.016   11.471   41.726   15.427   64.742   17.157   6.1999   1.2863   7.9027   1.0855 -1.702781 1.683086 
1 1 1  -24   14   35 f   4.8902   1.0040   25.967   11.171   37.547   15.303   12.759   16.343   5.8500   1.3371   3.9305   1.4981 1.919508 2.008065 
1 1 1  -24   14   36 o   3.5998   0.9818  -4.3889   11.030 -19.3896   13.363   27.682   19.540   2.1539   1.0386   5.0456   1.6664 -2.891739 1.963551 
1 1 1  -24   14   37 f   12.262   0.6806  155.488   15.627  154.267   19.015  158.029   27.429   12.268   0.7750   12.256   1.1190 0.1235008E-01 1.361158 
1 1 1  -24   14   38 o   9.5885   0.7486   91.280   13.438   81.648   16.042  113.940   24.607   8.8585   0.9055   10.318   1.1924 -1.459885 1.497194 
1 1 1  -24   14   39 o   8.8473   0.8737   87.669   13.591   90.857   16.380   80.624   24.349   9.3287   0.8779   8.3659   1.5108 0.9628000 1.747390 
1 1 1  -24   14   40 o   5.8160   0.9825   40.935   12.629   16.423   19.005   60.318   16.901   4.1549   1.6074   7.4770   1.1302 -3.322068 1.964932 
1 1 1  -24   14   41 o   4.3616   1.1980   16.409   13.579   31.619   26.251   10.853   15.866   5.0976   1.9085   3.6256   1.4484 1.471943 2.395934 
1 1 1  -24   14   42 o   5.1286   1.2342   28.863   13.651   46.862   27.017   22.693   15.819   5.8620   1.9604   4.3951   1.4999 1.466863 2.468368 
1 1 1  -24   14   43 f   4.0925   1.1563   9.5546   13.020   37.653   26.059   0.2056   15.031   5.2416   1.9123   2.9434   1.3003 2.298216 2.312518 
1 1 1  -24   15    1 o   27.844   0.5450  779.037   30.326  824.644   43.568  736.172   42.239   28.636   0.7607   27.053   0.7807 1.583704 1.090022 
1 1 1  -24   15    2 o   39.078   0.5986  1537.48   46.784  1559.77   66.356  1515.45   65.970   39.360   0.8429   38.795   0.8502 0.5654297 1.197260 
1 1 1  -24   15    3 o   12.844   0.5644  165.978   14.474  153.408   20.280  179.031   20.665   12.346   0.8213   13.342   0.7744 -0.9959812 1.128817 
1 1 1  -24   15    4 o   13.938   0.5424  195.572   15.102  205.045   21.238  185.881   21.480   14.282   0.7435   13.594   0.7901 0.6883698 1.084899 
1 1 1  -24   15    5 o   36.374   0.5772  1331.22   41.983  1362.27   59.792  1301.02   58.963   36.794   0.8125   35.955   0.8199 0.8387642 1.154347 
1 1 1  -24   15    6 o   7.3157   0.8801   52.562   12.243   76.853   19.599   37.018   15.678   8.7138   1.1246   5.9176   1.3540 2.796197 1.760164 
1 1 1  -24   15    7 o   11.907   0.6248  144.526   14.588  133.523   22.492  152.515   19.166   11.502   0.9778   12.313   0.7783 -0.8116846 1.249698 
1 1 1  -24   15    8 o   23.256   0.5132  543.901   23.846  538.617   34.426  548.775   33.062   23.145   0.7437   23.368   0.7074 -0.2233238 1.026428 
1 1 1  -24   15    9 f   16.161   0.5385  259.221   17.271  308.703   26.049  220.404   23.072   17.521   0.7434   14.801   0.7794 2.720457 1.077052 
1 1 1  -24   15   10 o   6.7459   0.8734   45.382   11.372   55.846   18.299   38.797   14.516   7.4162   1.2337   6.0757   1.2367 1.340540 1.746843 
1 1 1  -24   15   11 o   11.504   0.5782  132.544   13.248  140.603   19.854  126.076   17.786   11.815   0.8402   11.193   0.7946 0.6228065 1.156389 
1 1 1  -24   15   12 o   13.961   0.5315  196.629   14.782  188.063   21.584  204.195   20.287   13.670   0.7895   14.253   0.7117 -0.5827417 1.062909 
1 1 1  -24   15   13 o   27.198   0.5094  743.505   27.686  787.456   39.566  701.338   38.755   27.988   0.7068   26.408   0.7338 1.580080 1.018834 
1 1 1  -24   15   14 o   3.1340   0.9131   3.2097   9.2397   0.5306   14.085   5.2337   12.242   3.0856   1.3103   3.1825   1.2720 -0.9691954E-01 1.826184 
1 1 1  -24   15   15 o   4.8615   0.9691   24.928   9.8800   21.383   14.663   27.876   13.371   4.5884   1.4372   5.1347   1.3006 -0.5463104 1.938289 
1 1 1  -24   15   16 f   22.676   0.4885  517.048   22.138  491.202   31.201  543.252   31.416   22.103   0.7058   23.249   0.6756 -1.146870 0.9770592 
1 1 1  -24   15   17 f   24.821   0.4910  619.277   24.361  593.012   34.193  646.351   34.716   24.285   0.7040   25.357   0.6845 -1.072451 0.9819382 
1 1 1  -24   15   18 f   16.432   0.4946  271.518   16.253  277.287   23.021  265.784   22.950   16.607   0.6931   16.257   0.7058 0.3497486 0.9892687 
1 1 1  -24   15   19 o   5.6181   0.9440   33.686   10.541   40.388   14.747   26.684   15.072   6.1964   1.2333   5.0398   1.4294 1.156641 1.887911 
1 1 1  -24   15   20 o   20.332   0.4751  415.047   19.307  398.841   26.743  432.691   27.903   19.918   0.6713   20.746   0.6725 -0.8278503 0.9502013 
1 1 1  -24   15   21 o   25.142   0.5872  642.094   28.401  620.195   46.661  654.983   35.796   24.769   0.9419   25.516   0.7015 -0.7464905 1.174406 
1 1 1  -24   15   22 f   21.335   0.5741  457.742   23.700  464.423   38.891  453.796   29.891   21.435   0.9072   21.234   0.7039 0.2016239 1.148201 
1 1 1  -24   15   23 o   8.5208   0.9687   80.545   14.581   62.454   25.039   89.829   17.936   7.6204   1.6874   9.4212   0.9519 -1.800781 1.937391 
1 1 1  -24   15   24 o   20.999   0.6616  446.186   27.757  449.462   40.226  443.208   38.351   21.067   0.9547   20.930   0.9162 0.1366882 1.323186 
1 1 1  -24   15   25 o   18.098   0.6805  331.953   24.611  337.433   35.615  326.944   34.049   18.237   0.9764   17.959   0.9480 0.2782764 1.360919 
1 1 1  -24   15   26 f   18.360   0.6993  339.698   25.678  339.698   25.678   0.0000   0.0000   18.360   0.6993  ?   ?       ?      ? 
1 1 1  -24   15   27 o   9.5043   0.9051   91.575   17.206   91.575   17.206   0.0000   0.0000   9.5043   0.9051  ?   ?       ?      ? 
1 1 1  -24   15   28 o   29.752   0.7150  893.360   42.547  893.360   42.547   0.0000   0.0000   29.752   0.7150  ?   ?       ?      ? 
1 1 1  -24   15   29 o   25.057   0.6885  633.745   34.505  633.745   34.505   0.0000   0.0000   25.057   0.6885  ?   ?       ?      ? 
1 1 1  -24   15   30 o   20.793   0.5013  438.386   20.790  463.980   29.006  411.344   29.815   21.429   0.6768   20.156   0.7396 1.272282 1.002517 
1 1 1  -24   15   31 o   15.246   0.5332  235.723   16.250  236.174   22.624  235.242   23.356   15.264   0.7411   15.227   0.7669 0.3740311E-01 1.066469 
1 1 1  -24   15   32 o   14.398   0.5369  210.104   15.442  197.686   21.363  223.695   22.348   13.951   0.7656   14.844   0.7528 -0.8932419 1.073709 
1 1 1  -24   15   33 o   7.7040   0.8218   63.816   12.051   74.318   16.473   51.725   17.675   8.4999   0.9690   6.9081   1.3275 1.591760 1.643589 
1 1 1  -24   15   34 o   3.9670   1.0189   13.443   10.798   6.1047   15.006   21.323   15.549   3.4236   1.3939   4.5104   1.4864 -1.086841 2.037728 
1 1 1  -24   15   35 o   11.960   0.6008  148.431   14.182  170.058   19.672  125.030   20.463   12.907   0.7621   11.012   0.9291 1.894381 1.201657 
1 1 1  -24   15   36 o   13.653   0.5445  191.136   14.811  194.645   20.199  187.055   21.784   13.804   0.7316   13.501   0.8067 0.3024530 1.089063 
1 1 1  -24   15   37 o   5.1985   1.0661   31.895   11.738   36.227   14.255   22.771   20.688   5.7077   1.2803   4.6892   1.7049 1.018486 2.132108 
1 1 1  -24   15   38 f   6.8766   1.0053   61.645   12.668   74.524   15.277   33.300   22.664   8.4416   0.9048   5.3116   1.7954 3.129950 2.010532 
1 1 1  -24   15   39 o   8.5562   0.8969   87.196   13.139   98.475   16.067   64.429   22.828   9.7275   0.8258   7.3850   1.5924 2.342489 1.793801 
1 1 1  -24   15   40 o   6.5432   1.0602   51.029   13.031   51.741   15.981   49.617   22.508   6.7804   1.2235   6.3061   1.7317 0.4743123 2.120315 
1 1 1  -24   15   41 o   3.0010   0.9952 -13.3407   12.748   1.3308   25.106 -18.4377   14.798   3.7181   1.6593   2.2839   1.0992 1.434129 1.990320 
1 1 1  -24   15   42 o   4.6391   1.2185   23.198   13.667   37.417   26.526   18.059   15.947   5.2529   1.9274   4.0252   1.4914 1.227632 2.437032 
1 1 1  -24   16    1 o   15.609   0.5689  246.167   17.665  234.935   26.010  255.784   24.067   15.271   0.8516   15.947   0.7546 -0.6757917 1.137810 
1 1 1  -24   16    2 o   18.411   0.5340  340.509   19.641  349.233   28.610  332.731   27.013   18.632   0.7678   18.190   0.7425 0.4420223 1.068078 
1 1 1  -24   16    3 o   33.301   0.5564  1115.75   37.049  1086.23   52.038  1146.09   52.761   32.854   0.7920   33.749   0.7817 -0.8958015 1.112746 
1 1 1  -24   16    4 o   28.572   0.5280  820.985   30.173  819.002   42.580  822.984   42.763   28.538   0.7460   28.607   0.7474 -0.6899452E-01 1.056034 
1 1 1  -24   16    5 o   15.734   0.5539  249.244   17.345  247.468   25.781  250.712   23.444   15.677   0.8222   15.790   0.7424 -0.1123972 1.107797 
1 1 1  -24   16    6 o   5.8105   1.0239   34.590   11.742   43.786   18.580   28.475   15.151   6.4222   1.4773   5.1988   1.4180 1.223382 2.047714 
1 1 1  -24   16    7 o   5.3542   1.0427   29.249   11.224   34.656   18.525   26.113   14.108   5.7239   1.5707   4.9845   1.3719 0.7393579 2.085490 
1 1 1  -24   16    8 o   7.8386   0.7790   62.936   11.869   58.912   18.829   65.589   15.289   7.6158   1.2362   8.0615   0.9483 -0.4457426 1.558025 
1 1 1  -24   16    9 o   6.7981   0.9409   53.299   11.814   31.678   19.446   65.949   14.874   5.5108   1.6416   8.0855   0.9198 -2.574606 1.881712 
1 1 1  -24   16   10 o   21.653   0.5078  470.804   21.958  481.692   32.077  461.203   30.122   21.886   0.7328   21.420   0.7031 0.4657383 1.015595 
1 1 1  -24   16   11 o   17.707   0.5020  315.414   17.759  311.214   25.623  319.298   24.637   17.591   0.7283   17.823   0.6911 -0.2320175 1.004020 
1 1 1  -24   16   12 o   7.6069   0.7845   61.897   11.109   47.505   16.955   72.724   14.705   6.7204   1.3085   8.4934   0.8657 -1.773018 1.568933 
1 1 1  -24   16   13 o   6.6899   0.8577   49.157   10.785   30.183   15.947   65.153   14.642   5.3445   1.4535   8.0353   0.9111 -2.690788 1.715424 
1 1 1  -24   16   14 o   9.0057   0.6440   82.292   11.524   76.792   16.920   87.051   15.740   8.7179   0.9704   9.2934   0.8468 -0.5754662 1.287948 
1 1 1  -24   16   15 o   34.364   0.5405  1188.52   37.144  1164.77   52.342  1212.60   52.720   34.017   0.7694   34.711   0.7594 -0.6943779 1.081024 
1 1 1  -24   16   16 o   7.0684   0.8052   51.266   10.995   62.469   16.096   41.465   15.055   7.8573   1.0243   6.2794   1.2427 1.577850 1.610443 
1 1 1  -24   16   17 o   5.3699   0.9852   30.219   10.963   20.384   15.219   40.828   15.806   4.5239   1.4695   6.2160   1.3126 -1.692106 1.970372 
1 1 1  -24   16   18 o   9.2419   0.6772   87.548   12.335   99.747   16.959   73.846   17.973   9.9453   0.8526   8.5384   1.0525 1.406837 1.354496 
1 1 1  -24   16   19 o   18.745   0.5013  353.888   18.719  358.340   25.464  348.654   27.611   18.878   0.6744   18.611   0.7418 0.2674866 1.002554 
1 1 1  -24   16   20 o   10.924   0.7565  121.097   16.526  119.173   23.452  122.994   23.292   10.836   1.0821   11.012   1.0575 -0.1759644 1.513065 
1 1 1  -24   16   21 o   5.2707   1.1192   28.329   13.285   39.844   18.854   16.975   18.722   6.1009   1.5439   4.4406   1.6208 1.660274 2.238430 
1 1 1  -24   16   22 o   13.912   0.6866  195.952   19.102  191.489   26.836  200.534   27.195   13.750   0.9758   14.073   0.9662 -0.3227406 1.373247 
1 1 1  -24   16   23 o   37.700   0.7796  1447.76   58.641  1568.49   83.175  1328.43   82.689   39.290   1.0585   36.110   1.1450 3.180080 1.559280 
1 1 1  -24   16   24 o   11.465   0.7805  132.841   17.789  143.498   27.016  124.684   23.636   11.861   1.1389   11.069   1.0677 0.7916775 1.561067 
1 1 1  -24   16   25 o   12.484   1.1728  159.259   29.282  159.259   29.282   0.0000   0.0000   12.484   1.1728  ?   ?       ?      ? 
1 1 1  -24   16   26 o   19.115   0.6571  361.772   22.461  351.143   26.237  390.931   43.456   18.661   0.7030   19.569   1.1103 -0.9079247 1.314169 
1 1 1  -24   16   27 o   10.580   0.9194  119.974   16.167  124.161   18.541  106.687   33.028   11.073   0.8372   10.087   1.6371 0.9854498 1.838757 
1 1 1  -24   16   28 o   16.964   0.6799  297.000   20.432  301.834   24.009  284.308   38.907   17.291   0.6943   16.638   1.1692 0.6533298 1.359818 
1 1 1  -24   16   29 o   17.155   0.6708  299.973   20.645  299.544   24.335  301.074   38.999   17.210   0.7070   17.101   1.1403 0.1091862 1.341660 
1 1 1  -24   16   30 o   18.578   0.5017  349.649   18.594  352.696   25.477  346.176   27.199   18.673   0.6822   18.483   0.7358 0.1905441 1.003386 
1 1 1  -24   16   31 o   13.413   0.5525  182.896   14.795  184.296   20.390  181.338   21.501   13.474   0.7567   13.352   0.8052 0.1217957 1.104905 
1 1 1  -24   16   32 o   6.3014   0.9261   42.936   11.253   41.017   15.196   45.266   16.747   6.1534   1.2766   6.4494   1.3420 -0.2960281 1.852195 
1 1 1  -24   16   33 o   8.7300   0.7010   78.786   12.199   80.905   16.741   76.387   17.813   8.8680   0.9439   8.5921   1.0366 0.2759066 1.401936 
1 1 1  -24   16   34 o   18.199   0.5093  337.245   18.530  337.409   25.854  337.071   26.571   18.208   0.7100   18.189   0.7304 0.1837540E-01 1.018602 
1 1 1  -24   16   35 o   30.055   0.5229  922.325   31.423  909.944   43.760  935.506   45.151   29.853   0.7329   30.258   0.7461 -0.4051132 1.045875 
1 1 1  -24   16   36 o   6.3485   0.8808   43.165   11.090   19.742   14.768   73.459   16.795   4.3112   1.4494   8.3858   1.0014 -4.074693 1.761640 
1 1 1  -24   16   37 o   6.5619   1.0123   45.497   12.246   38.024   14.747   62.100   21.981   5.8083   1.3017   7.3155   1.5505 -1.507217 2.024506 
1 1 1  -24   16   38 o   4.8622   1.0546   20.048   11.624   6.9266   14.009   49.048   20.827   3.3125   1.3475   6.4119   1.6227 -3.099383 2.109267 
1 1 1  -24   16   39 o   2.1058   0.7355 -25.4814   9.4729 -28.8401   11.386 -17.9294   17.074   1.6655   0.8319   2.5462   1.2133 -0.8807179 1.471052 
1 1 1  -24   16   40 o   15.155   0.6702  247.464   19.021  252.441   23.362  237.679   32.759   15.562   0.7506   14.749   1.1106 0.8138943 1.340450 
1 1 1  -24   16   41 o   3.7170   1.0717   10.888   13.236 -12.1061   25.747   19.148   15.431   3.3234   1.5547   4.1106   1.4755 -0.7871661 2.143382 
1 1 1  -24   17    1 o   10.906   0.6471  120.139   14.054  118.759   20.798  121.300   19.065   10.844   0.9590   10.969   0.8690 -0.1250324 1.294152 
1 1 1  -24   17    2 o   18.069   0.5423  330.042   19.494  309.859   28.511  347.759   26.713   17.541   0.8127   18.597   0.7182 -1.056154 1.084593 
1 1 1  -24   17    3 o   32.105   0.5489  1037.45   35.232  1003.76   49.670  1071.56   49.982   31.578   0.7865   32.632   0.7658 -1.054565 1.097746 
1 1 1  -24   17    4 o   12.961   0.5506  169.252   14.254  176.973   20.034  161.337   20.285   13.263   0.7553   12.658   0.8013 0.6042557 1.101130 
1 1 1  -24   17    5 o   26.289   0.5279  695.226   27.742  694.997   39.848  695.440   38.646   26.282   0.7581   26.295   0.7348 -0.1324654E-01 1.055788 
1 1 1  -24   17    6 f   24.833   0.5203  619.615   25.825  639.916   37.304  600.931   35.787   25.222   0.7395   24.444   0.7320 0.7789383 1.040537 
1 1 1  -24   17    7 o   22.643   0.5200  514.768   23.529  543.529   34.077  488.565   32.527   23.246   0.7330   22.039   0.7379 1.207581 1.040085 
1 1 1  -24   17    8 f   17.610   0.5253  310.515   18.452  331.982   27.348  292.578   24.999   18.165   0.7528   17.055   0.7329 1.109316 1.050624 
1 1 1  -24   17    9 o   7.2796   0.8577   55.792   11.709   50.382   18.809   59.216   14.963   6.9039   1.4098   7.6553   0.9773 -0.7514043 1.715425 
1 1 1  -24   17   10 o   3.3679   0.9666   1.1554   10.164   13.578   17.028  -5.7194   12.667   4.1283   1.5388   2.6076   1.1701 1.520694 1.933121 
1 1 1  -24   17   11 o   8.6732   0.6961   77.148   11.822   69.637   18.150   82.682   15.580   8.2903   1.0947   9.0561   0.8602 -0.7658234 1.392216 
1 1 1  -24   17   12 f   21.712   0.4955  473.428   21.506  494.940   31.010  453.495   29.851   22.187   0.6988   21.237   0.7028 0.9499073 0.9910921 
1 1 1  -24   17   13 o   8.1695   0.7337   67.709   11.920   76.553   16.969   59.093   16.749   8.7031   0.9749   7.6358   1.0967 1.067368 1.467392 
1 1 1  -24   17   14 o   13.224   0.5557  176.910   14.631  190.261   20.309  162.506   21.095   13.751   0.7385   12.698   0.8306 1.052886 1.111440 
1 1 1  -24   17   15 o   8.6572   1.0379   71.646   15.000   66.086   17.003   91.168   31.857   8.0779   1.0524   9.2365   1.7892 -1.158583 2.075751 
1 1 1  -24   17   16 o   16.987   0.6979  290.182   23.710  290.182   23.710   0.0000   0.0000   16.987   0.6979  ?   ?       ?      ? 
1 1 1  -24   17   17 o   4.5568   0.9755   20.142   11.221   34.963   14.784   0.0000   17.235   5.7430   1.3154   3.3705   1.4408 2.372471 1.950972 
1 1 1  -24   17   18 o   10.700   0.6779  114.573   14.118  110.625   17.866  121.134   23.036   10.470   0.8532   10.930   1.0538 -0.4601116 1.355870 
1 1 1  -24   17   19 o   9.0202   0.7668   84.895   13.216   91.661   16.827   74.001   21.351   9.5254   0.8833   8.5150   1.2537 1.010333 1.533622 
1 1 1  -24   17   20 o   11.907   0.7253  143.842   17.245  134.244   24.293  153.593   24.486   11.501   1.0561   12.313   0.9943 -0.8111868 1.450517 
1 1 1  -24   17   21 o   16.211   0.6582  265.878   21.338  263.013   29.944  268.834   30.413   16.122   0.9286   16.299   0.9330 -0.1765537 1.316374 
1 1 1  -24   17   22 o   6.2363   1.0310   42.769   12.477   35.405   20.025   47.443   15.952   5.7598   1.6523   6.7129   1.2336 -0.9530258 2.062044 
1 1 1  -24   17   23 o   17.206   0.6168  294.607   20.367  316.981   34.530  282.670   25.222   17.673   0.9769   16.739   0.7534 0.9340591 1.233681 
1 1 1  -24   17   24 o   3.7502   1.1511  -6.3722   17.107   9.7272   22.432 -28.7496   26.447   4.2506   1.7137   3.2498   1.5373 1.000836 2.302202 
1 1 1  -24   17   25 o   18.652   0.6542  350.598   21.723  347.730   25.432  358.334   41.771   18.573   0.6847   18.730   1.1150 -0.1576653 1.308472 
1 1 1  -24   17   26 o   18.182   0.6681  330.156   21.583  323.436   25.170  348.825   41.952   17.904   0.7029   18.460   1.1363 -0.5565510 1.336133 
1 1 1  -24   17   27 o   5.5040   1.2254   24.235   13.073   17.057   14.706   51.292   28.552   4.2018   1.4458   6.8061   1.9790 -2.604260 2.450855 
1 1 1  -24   17   28 o   22.538   0.6589  524.615   26.529  533.140   31.334  503.036   49.851   22.968   0.6821   22.109   1.1274 0.8589954 1.317717 
1 1 1  -24   17   29 o   16.936   0.5106  290.357   17.286  285.506   23.959  295.623   24.963   16.791   0.7134   17.081   0.7307 -0.2897110 1.021246 
1 1 1  -24   17   30 o   8.8043   0.6944   79.370   12.210   77.124   16.758   81.912   17.828   8.6753   0.9659   8.9333   0.9978 -0.2579556 1.388719 
1 1 1  -24   17   31 o   3.2384   0.9520   2.7355   10.472   8.8538   14.233  -4.4857   15.462   3.5428   1.3853   2.9339   1.3063 0.6089122 1.904057 
1 1 1  -24   17   32 o   7.4775   0.8284   58.797   12.007   49.205   16.415   69.835   17.609   6.7489   1.2625   8.2061   1.0729 -1.457128 1.656862 
1 1 1  -24   17   33 f   22.229   0.4982  502.135   22.135  482.220   30.758  523.530   31.880   21.771   0.7064   22.686   0.7026 -0.9154301 0.9963334 
1 1 1  -24   17   34 o   15.221   0.5344  236.796   16.257  236.720   22.600  236.878   23.404   15.225   0.7422   15.218   0.7690 0.6543159E-02 1.068726 
1 1 1  -24   17   35 o   10.358   0.6157  110.102   12.713  101.511   17.162  120.548   18.926   9.9154   0.8654   10.801   0.8761 -0.8856354 1.231475 
1 1 1  -24   17   36 o   7.0924   0.8536   55.301   11.265   24.739   15.067   94.035   16.962   4.6838   1.4552   9.5010   0.8927 -4.817173 1.707151 
1 1 1  -24   17   37 o   3.4031   0.9192   6.6120   10.035   19.076   13.276 -10.0006   15.326   4.1687   1.3734   2.6375   1.2221 1.531236 1.838429 
1 1 1  -24   17   38 o   13.421   0.6299  184.800   15.903  176.678   19.281  202.085   28.128   13.071   0.7376   13.772   1.0212 -0.7011099 1.259722 
1 1 1  -24   17   39 f   4.2279   1.0916   19.505   11.799   19.743   14.901   19.103   19.320   4.1923   1.4547   4.2634   1.6279 -0.7114029E-01 2.183171 
1 1 1  -24   17   40 o   10.892   0.7501  127.505   15.522  123.339   19.087  135.637   26.669   10.770   0.8861   11.014   1.2107 -0.2438507 1.500299 
1 1 1  -24   17   41 o   4.5877   1.1281   25.263   12.148   23.363   14.829   29.140   21.183   4.3940   1.4517   4.7814   1.7272 -0.3874192 2.256287 
1 1 1  -24   18    1 o   10.792   0.8953  113.215   16.509  129.002   34.641  108.576   18.779   11.210   1.5450   10.373   0.9052 0.8374128 1.790657 
1 1 1  -24   18    2 o   17.683   0.5500  314.325   19.340  319.045   29.033  310.560   25.930   17.796   0.8157   17.570   0.7379 0.2265701 1.099942 
1 1 1  -24   18    3 o   16.344   0.5345  269.721   17.410  250.520   25.025  287.729   24.236   15.773   0.7933   16.915   0.7164 -1.141609 1.068903 
1 1 1  -24   18    4 o   19.095   0.5189  367.110   19.792  345.631   27.992  388.585   27.989   18.533   0.7552   19.658   0.7119 -1.124731 1.037853 
1 1 1  -24   18    5 o   19.149   0.5250  369.718   20.028  359.241   29.433  378.752   27.330   18.890   0.7791   19.408   0.7041 -0.5180759 1.050080 
1 1 1  -24   18    6 o   11.331   0.6305  130.516   14.071  123.339   21.533  135.864   18.589   11.048   0.9745   11.615   0.8002 -0.5671005 1.260997 
1 1 1  -24   18    7 o   32.163   0.5484  1040.96   35.248  1101.35   50.380  983.048   49.331   33.080   0.7615   31.246   0.7894 1.834646 1.096829 
1 1 1  -24   18    8 f   12.919   0.6056  168.570   15.560  165.047   23.116  171.489   21.041   12.789   0.9038   13.048   0.8063 -0.2592154 1.211146 
1 1 1  -24   18    9 o   11.398   0.6413  131.964   14.513  121.625   21.290  140.940   19.836   10.971   0.9703   11.825   0.8387 -0.8546515 1.282577 
1 1 1  -24   18   10 o   17.766   0.5325  317.452   18.916  329.141   27.135  306.402   26.382   18.085   0.7502   17.448   0.7560 0.6367226 1.065080 
1 1 1  -24   18   11 o   15.643   0.6076  248.048   18.595  253.269   24.074  240.326   29.280   15.862   0.7588   15.423   0.9492 0.4390020 1.215240 
1 1 1  -24   18   12 o   32.575   0.6400  1074.59   39.849  1083.11   49.657  1059.17   66.786   32.803   0.7569   32.347   1.0323 0.4555283 1.280081 
1 1 1  -24   18   13 o   13.620   0.6146  184.308   16.397  174.016   20.915  200.723   26.415   13.143   0.7957   14.096   0.9370 -0.9527321 1.229219 
1 1 1  -24   18   14 o   6.7828   0.9699   48.714   12.545   49.329   16.398   47.847   19.479   6.8613   1.2406   6.7043   1.4913 0.1569901 1.939827 
1 1 1  -24   18   15 o   33.695   0.6443  1146.43   41.395  1145.72   51.334  1147.76   69.999   33.731   0.7609   33.659   1.0398 0.7135773E-01 1.288507 
1 1 1  -24   18   16 o   6.0122   1.0058   38.087   11.849   34.517   15.786   42.694   17.931   5.6948   1.3967   6.3297   1.4478 -0.6349158 2.011695 
1 1 1  -24   18   17 o   12.797   0.6204  166.057   15.426  168.166   19.689  162.705   24.825   12.919   0.7620   12.676   0.9792 0.2426567 1.240789 
1 1 1  -24   18   18 o   6.4555   0.8793   43.183   11.112   37.311   15.355   49.640   16.101   5.9269   1.3282   6.9842   1.1527 -1.057371 1.758665 
1 1 1  -24   18   19 o   4.0206   1.1077   11.138   12.492   5.9105   21.719   13.723   15.271   4.0283   1.6627   4.0128   1.4639 0.1557207E-01 2.215311 
1 1 1  -24   18   20 o   32.036   0.6358  1046.30   39.116  1008.83   64.468  1068.14   49.210   31.524   1.0225   32.548   0.7560 -1.023764 1.271624 
1 1 1  -24   18   21 o   16.349   0.6026  272.933   19.081  259.047   30.680  281.691   24.366   15.982   0.9598   16.715   0.7289 -0.7334538 1.205208 
1 1 1  -24   18   22 o   30.108   0.6185  914.351   35.767  928.571   59.722  906.399   44.662   30.240   0.9875   29.975   0.7450 0.2651234 1.236951 
1 1 1  -24   18   23 o   7.0400   1.0170   53.006   13.282   49.700   23.032   54.654   16.257   6.7615   1.7039   7.3185   1.1107 -0.5570083 2.033906 
1 1 1  -24   18   24 o   6.2237   1.1879   30.700   13.287   20.778   14.900   69.235   29.364   4.5166   1.4528   7.9308   1.8799 -3.414243 2.375836 
1 1 1  -24   18   25 o   9.3652   1.0869  104.691   15.548  114.015   17.721   73.500   32.412   10.609   0.8352   8.1216   2.0070 2.487203 2.173845 
1 1 1  -24   18   26 o   17.070   0.6824  293.006   20.530  288.534   23.863  305.744   40.274   16.898   0.7061   17.242   1.1679 -0.3430367 1.364782 
1 1 1  -24   18   27 f   6.6448   1.1801   42.335   13.702   36.348   15.542   63.223   29.031   5.7948   1.3637   7.4948   1.9262 -1.700014 2.360118 
1 1 1  -24   18   28 o   11.132   0.6056  127.820   13.296  140.591   18.015  112.538   19.706   11.771   0.7652   10.493   0.9390 1.277892 1.211259 
1 1 1  -24   18   29 o   13.002   0.5635  172.519   14.585  179.779   19.974  164.225   21.348   13.308   0.7504   12.695   0.8408 0.6127634 1.126954 
1 1 1  -24   18   30 o   3.2293   0.9412   1.9370   10.062  -5.0471   13.314   11.240   15.366   2.6774   1.2006   3.7812   1.4499 -1.103813 1.882467 
1 1 1  -24   18   31 o   2.8888   0.8810  -4.6421   10.163   7.7104   13.751 -19.5095   15.086   3.4227   1.3544   2.3548   1.1271 1.067912 1.762059 
1 1 1  -24   18   32 o   18.803   0.5114  363.001   19.061  402.687   26.372  319.595   27.580   19.916   0.6621   17.691   0.7795 2.224598 1.022741 
1 1 1  -24   18   33 o   12.097   0.6018  152.344   14.348  174.727   19.834  127.774   20.781   13.075   0.7585   11.119   0.9345 1.955965 1.203559 
1 1 1  -24   18   34 o   19.507   0.5005  388.131   19.511  372.355   26.970  405.454   28.261   19.093   0.7063   19.922   0.7093 -0.8287315 1.000963 
1 1 1  -24   18   35 o   4.3509   1.0243   20.583   10.370   20.654   13.687   20.488   15.888   4.3342   1.3922   4.3677   1.5028 -0.3345299E-01 2.048596 
1 1 1  -24   18   36 f   2.9832   0.9095   1.1600   9.7168   0.5609   12.632   2.0282   15.206   2.8262   1.2211   3.1402   1.3482 -0.3139899 1.818981 
1 1 1  -24   18   37 o   4.1478   1.0032   18.796   10.181   22.615   13.594   13.917   15.366   4.4599   1.3816   3.8358   1.4549 0.6240849 2.006382 
1 1 1  -24   18   38 o   3.0734   0.9445   1.9553   10.478   6.1171   12.342  -8.7891   19.830   3.0980   1.2631   3.0487   1.4047 0.4929614E-01 1.889045 
1 1 1  -24   18   39 o   9.2498   0.8129   90.956   14.423   82.617   17.732  107.264   24.796   8.7431   1.0141   9.7565   1.2708 -1.013384 1.625771 
1 1 1  -24   18   40 o   6.0186   1.0826   45.348   12.652   45.601   15.553   44.855   21.755   6.2203   1.2924   5.8170   1.7371 0.4032578 2.165145 
1 1 1  -24   19    1 o   17.915   0.7182  329.448   22.666  314.655   43.556  334.941   26.543   17.584   1.2385   18.246   0.7274 -0.6620331 1.436317 
1 1 1  -24   19    2 f   9.0346   0.9603   73.627   15.058  104.032   32.165   65.094   17.040   10.053   1.5998   8.0162   1.0628 2.036695 1.920655 
1 1 1  -24   19    3 o   21.035   0.6391  450.337   25.830  432.726   42.495  460.656   32.528   20.677   1.0276   21.392   0.7603 -0.7148552 1.278272 
1 1 1  -24   19    4 o   14.858   0.6740  225.881   19.241  212.418   31.452  233.934   24.324   14.477   1.0863   15.239   0.7981 -0.7623816 1.347929 
1 1 1  -24   19    5 f   11.395   0.8613  137.005   17.215  121.403   32.585  143.046   20.275   10.879   1.4976   11.911   0.8511 -1.031553 1.722529 
1 1 1  -24   19    6 o   22.521   0.7273  514.316   32.404  506.497   49.372  520.232   42.950   22.349   1.1045   22.692   0.9464 -0.3427734 1.454516 
1 1 1  -24   19    7 o   31.610   0.7554  1009.55   47.676  1059.12   69.993  966.639   65.118   32.326   1.0826   30.894   1.0539 1.432861 1.510873 
1 1 1  -24   19    8 f   13.157   0.6575  173.759   17.241  162.464   23.216  187.649   25.744   12.685   0.9151   13.628   0.9445 -0.9435320 1.315099 
1 1 1  -24   19    9 o   14.822   0.6292  220.997   18.510  216.040   24.587  227.482   28.123   14.638   0.8398   15.006   0.9370 -0.3676996 1.258303 
1 1 1  -24   19   10 o   30.675   0.6371  955.722   37.566  971.791   47.257  928.138   61.916   31.069   0.7605   30.281   1.0224 0.7879219 1.274227 
1 1 1  -24   19   11 o   15.709   0.5976  249.384   18.343  251.396   23.606  246.318   29.141   15.803   0.7469   15.614   0.9332 0.1891918 1.195237 
1 1 1  -24   19   12 o   23.849   0.5968  580.942   27.332  601.440   34.519  546.494   44.749   24.451   0.7059   23.247   0.9625 1.203484 1.193577 
1 1 1  -24   19   13 o   11.983   0.6550  146.139   15.407  150.764   20.142  139.616   23.919   12.227   0.8237   11.740   1.0187 0.4868841 1.310052 
1 1 1  -24   19   14 o   6.2645   0.9162   41.516   11.101   38.530   15.632   44.555   15.769   6.0251   1.3326   6.5038   1.2578 -0.4786716 1.832398 
1 1 1  -24   19   15 o   22.539   0.4999  511.659   22.513  520.040   31.356  502.741   32.343   22.733   0.6897   22.345   0.7237 0.3883762 0.9997075 
1 1 1  -24   19   16 o   20.571   0.4980  426.221   20.465  432.006   28.404  419.976   29.512   20.720   0.6854   20.423   0.7225 0.2975845 0.9959188 
1 1 1  -24   19   17 o   14.930   0.5300  224.742   15.788  226.693   21.650  222.526   23.074   15.003   0.7215   14.856   0.7766 0.1468315 1.060004 
1 1 1  -24   19   18 o   13.591   0.6777  191.597   17.403  172.804   29.121  202.038   21.706   13.028   1.1176   14.154   0.7668 -1.125565 1.355347 
1 1 1  -24   19   19 o   4.5904   1.1528   15.492   13.075   31.638   22.538   7.3001   16.053   5.5377   1.7873   3.6430   1.4564 1.894727 2.305557 
1 1 1  -24   19   20 o   32.351   0.6452  1076.17   39.859  1003.78   65.890  1117.95   50.057   31.413   1.0488   33.288   0.7519 -1.875841 1.290443 
1 1 1  -24   19   21 o   6.5588   1.0134   45.860   12.903   49.655   18.965   42.589   17.607   6.8139   1.4369   6.3037   1.4295 0.5101528 2.026817 
1 1 1  -24   19   22 o   12.068   0.8377  147.391   20.219   0.0000   0.0000  147.391   20.219  ?   ?    12.068   0.8377      ?      ? 
1 1 1  -24   19   23 o   24.429   1.1267  610.477   55.047   0.0000   0.0000  610.477   55.047  ?   ?    24.429   1.1267      ?      ? 
1 1 1  -24   19   24 o   8.6657   0.9965   73.160   14.097   68.433   15.875   90.789   30.659   8.1980   0.9682   9.1334   1.7420 -0.9353085 1.992957 
1 1 1  -24   19   25 o   3.7386   1.0394   7.5213   12.557   18.653   14.123 -34.4818   27.434   4.2974   1.4166   3.1798   1.5214 1.117563 2.078827 
1 1 1  -24   19   26 o   9.9736   0.8600   92.280   15.015   82.202   17.089  126.395   31.443   8.9700   0.9526   10.977   1.4322 -2.007170 1.720057 
1 1 1  -24   19   27 o   4.9233   1.2105   15.168   12.976   6.8874   14.647   45.367   27.972   3.4654   1.3891   6.3813   1.9827 -2.915869 2.420912 
1 1 1  -24   19   28 o   8.7582   0.7169   78.552   12.306   59.258   16.758  101.139   18.131   7.5720   1.1065   9.9443   0.9116 -2.372281 1.433709 
1 1 1  -24   19   29 o   20.913   0.4955  443.729   20.706  439.633   28.617  448.230   29.997   20.817   0.6873   21.008   0.7139 -0.1907387 0.9910347 
1 1 1  -24   19   30 o   13.210   0.5539  177.307   14.606  164.434   19.984  192.071   21.402   12.696   0.7870   13.724   0.7797 -1.028001 1.107842 
1 1 1  -24   19   31 o   17.715   0.5060  319.591   17.898  321.781   24.655  317.151   26.024   17.789   0.6930   17.641   0.7376 0.1478748 1.012054 
1 1 1  -24   19   32 o   4.9841   1.0254   27.682   10.881   30.280   14.787   24.615   16.068   5.2176   1.3915   4.7507   1.5066 0.4669266 2.050858 
1 1 1  -24   19   33 o   6.7810   0.8539   49.818   11.191   51.712   14.952   47.406   16.874   7.0220   1.0646   6.5401   1.3352 0.4818645 1.707706 
1 1 1  -24   19   34 o   12.356   0.5637  158.501   13.833  167.700   18.868  147.809   20.341   12.773   0.7386   11.939   0.8519 0.8346605 1.127476 
1 1 1  -24   19   35 o   4.0985   0.8611   16.981   9.7691   33.304   12.542  -8.1945   15.577   5.4674   1.1815   2.7297   1.2530 2.737662 1.722177 
1 1 1  -24   19   36 o   13.418   0.5411  185.841   14.484  177.929   19.634  195.286   21.452   13.116   0.7485   13.720   0.7818 -0.6041794 1.082292 
1 1 1  -24   19   37 o   3.8930   0.8998   13.863   10.147   30.020   13.284  -8.7702   15.722   5.0922   1.2999   2.6938   1.2445 2.398381 1.799613 
1 1 1  -24   19   38 o   14.668   0.5473  224.717   16.040  212.242   22.180  238.397   23.225   14.238   0.7789   15.098   0.7692 -0.8602304 1.094686 
1 1 1  -24   19   39 o   9.1676   0.9557  105.987   14.906  122.820   18.442   74.265   25.316   10.737   0.8588   7.5986   1.7075 3.137949 1.911302 
1 1 1  -24   20    1 o   3.7718   1.0789   6.3458   12.793   0.0379   19.209   11.374   17.150   3.5539   1.5202   3.9896   1.5313 -0.4356377 2.157768 
1 1 1  -24   20    2 o   21.909   0.6280  485.414   26.840  488.336   34.427  480.885   42.857   22.017   0.7818   21.802   0.9829 0.2150345 1.255903 
1 1 1  -24   20    3 o   24.598   0.6165  607.885   29.309  600.150   36.871  621.162   48.307   24.414   0.7551   24.782   0.9747 -0.3674335 1.232958 
1 1 1  -24   20    4 o   28.261   0.6312  809.346   34.127  816.903   42.591  795.789   57.042   28.486   0.7476   28.035   1.0173 0.4502773 1.262464 
1 1 1  -24   20    5 o   22.462   0.7290  507.629   32.524  538.858   49.519  483.939   43.131   23.053   1.0740   21.871   0.9860 1.182711 1.458007 
1 1 1  -24   20    6 o   23.141   0.7270  542.271   33.389  543.116   50.438  541.612   44.548   23.139   1.0899   23.143   0.9625 -0.4186630E-02 1.454039 
1 1 1  -24   20    7 o   28.666   0.7326  829.021   41.881  877.997   62.137  788.251   56.693   29.431   1.0556   27.900   1.0160 1.530870 1.465141 
1 1 1  -24   20    8 o   6.1948   1.2305   40.388   15.125   41.216   27.041   40.012   18.246   6.2676   1.9498   6.1220   1.5016 0.1455793 2.460985 
1 1 1  -24   20    9 o   26.133   0.6596  705.567   32.184  646.491   55.404  735.653   39.539   25.234   1.0978   27.031   0.7313 -1.797291 1.319109 
1 1 1  -24   20   10 o   28.727   0.6426  826.776   34.993  856.878   60.416  811.578   42.927   29.070   1.0391   28.384   0.7562 0.6868553 1.285154 
1 1 1  -24   20   11 o   29.441   0.6381  867.023   35.670  904.667   61.470  847.911   43.799   29.871   1.0289   29.011   0.7549 0.8602066 1.276145 
1 1 1  -24   20   12 o   9.9182   0.9279  111.262   15.409   81.507   27.932  124.280   18.475   8.7391   1.6588   11.097   0.8324 -2.358141 1.855894 
1 1 1  -24   20   13 o   23.944   0.5104  577.251   24.439  581.930   34.723  572.657   34.404   24.040   0.7222   23.848   0.7213 0.1921062 1.020710 
1 1 1  -24   20   14 o   21.308   0.5051  457.246   21.520  468.561   30.400  445.882   30.467   21.574   0.7046   21.042   0.7240 0.5324955 1.010219 
1 1 1  -24   20   15 o   18.085   0.5119  329.469   18.513  332.737   26.167  326.194   26.196   18.175   0.7199   17.994   0.7279 0.1810379 1.023728 
1 1 1  -24   20   16 o   5.5420   0.9790   33.299   11.024   41.383   15.083   24.026   16.154   6.2564   1.2491   4.8277   1.5079 1.428709 1.958061 
1 1 1  -24   20   17 o   10.772   0.6224  119.652   13.146  138.444   17.980   98.068   19.270   11.713   0.7675   9.8304   0.9801 1.882774 1.244867 
1 1 1  -24   20   18 o   12.912   0.7052  174.073   17.039  154.941   28.939  184.225   21.081   12.315   1.1750   13.509   0.7803 -1.193827 1.410479 
1 1 1  -24   20   19 o   13.908   0.6275  192.534   16.956  209.811   27.960  182.484   21.325   14.375   0.9725   13.440   0.7933 0.9348431 1.255051 
1 1 1  -24   20   20 o   17.839   0.7533  321.306   26.878   0.0000   0.0000  321.306   26.878  ?   ?    17.839   0.7533      ?      ? 
1 1 1  -24   20   21 o   13.667   0.8199  189.020   22.412   0.0000   0.0000  189.020   22.412  ?   ?    13.667   0.8199      ?      ? 
1 1 1  -24   20   22 o   5.3336   1.0641   32.056   13.407   5.6197   22.373   46.868   16.747   4.0342   1.6781   6.6329   1.3089 -2.598696 2.128215 
1 1 1  -24   20   23 o   20.918   0.6467  434.052   24.041  421.371   27.982  469.794   46.980   20.428   0.6849   21.408   1.0972 -0.9802341 1.293461 
1 1 1  -24   20   24 o   6.2675   1.1035   50.051   13.675   59.648   15.497   16.289   29.066   7.6332   1.0151   4.9018   1.9597 2.731378 2.206984 
1 1 1  -24   20   25 o   18.749   0.6753  355.801   22.141  352.002   25.659  366.875   43.808   18.654   0.6878   18.844   1.1624 -0.1902332 1.350626 
1 1 1  -24   20   26 o   3.6430   1.1051   2.8368   12.075   2.9257   13.548   2.4933   26.622   3.1254   1.3035   4.1606   1.7850 -1.035261 2.210231 
1 1 1  -24   20   27 o   8.0715   0.7467   68.552   11.793   78.969   16.047   56.320   17.390   8.7829   0.9136   7.3601   1.1813 1.422757 1.493374 
1 1 1  -24   20   28 o   11.226   0.5934  128.155   13.290  119.235   18.035  138.755   19.659   10.802   0.8348   11.650   0.8437 -0.8480616 1.186886 
1 1 1  -24   20   29 f   2.2819   0.7705 -18.3297   9.8114 -23.6030   13.343 -12.1227   14.477   2.0437   0.9974   2.5202   1.1745 -0.4764884 1.540909 
1 1 1  -24   20   30 o   7.5882   0.7755   60.493   11.668   65.359   15.976   54.930   17.084   7.9425   1.0057   7.2338   1.1808 0.7087245 1.551051 
1 1 1  -24   20   31 o   8.2367   0.7327   71.050   12.000   75.810   16.517   65.729   17.463   8.5522   0.9656   7.9211   1.1023 0.6310267 1.465435 
1 1 1  -24   20   32 f   3.7577   0.9619   10.259   10.131  -0.9848   13.769   23.531   14.960   2.8911   1.2618   4.6244   1.4522 -1.733349 1.923771 
1 1 1  -24   20   33 o   12.688   0.5695  167.049   14.388  177.941   19.922  155.174   20.802   13.146   0.7577   12.231   0.8504 0.9153719 1.138997 
1 1 1  -24   20   34 o   10.595   0.6087  117.471   12.781  121.009   17.145  113.045   19.175   10.807   0.7932   10.382   0.9235 0.4256611 1.217408 
1 1 1  -24   20   35 o   12.496   0.5633  160.365   13.952  133.394   18.757  193.762   20.873   11.314   0.8289   13.679   0.7630 -2.364142 1.126609 
1 1 1  -24   20   36 o   5.5997   0.9473   36.623   10.409   37.946   13.774   34.860   15.895   5.7755   1.2301   5.4238   1.4409 0.3517556 1.894562 
1 1 1  -24   20   37 o   5.4613   0.9676   34.379   10.548   27.423   13.879   43.889   16.228   4.8132   1.3739   6.1095   1.3627 -1.296375 1.935130 
1 1 1  -24   20   38 o   12.427   0.5851  163.837   14.516  166.375   20.049  161.040   21.044   12.552   0.7986   12.301   0.8553 0.2506952 1.170224 
1 1 1  -24   21    1 o   12.111   0.7688  152.281   18.195  177.129   24.771  123.168   26.814   13.232   0.9360   10.990   1.2199 2.242180 1.537621 
1 1 1  -24   21    2 o   12.663   0.7208  162.567   18.179  162.490   24.613  162.659   26.967   12.668   0.9715   12.659   1.0651 0.9199142E-02 1.441610 
1 1 1  -24   21    3 o   4.9787   0.9779   25.761   12.228   44.755   15.791  -2.6886   19.326   6.5176   1.2570   3.4398   1.4983 3.077775 1.955709 
1 1 1  -24   21    4 o   8.8959   0.7399   80.062   13.142   74.083   18.096   86.735   19.119   8.5439   1.0590   9.2479   1.0337 -0.7040501 1.479839 
1 1 1  -24   21    5 o   9.7913   0.7324   96.591   14.267  103.346   21.541   91.313   19.043   10.090   1.0675   9.4927   1.0030 0.5973158 1.464781 
1 1 1  -24   21    6 o   4.8888   1.0668   24.981   12.110   11.914   19.211   33.597   15.599   4.1617   1.6144   5.6159   1.3951 -1.454226 2.133652 
1 1 1  -24   21    7 o   15.671   0.5711  247.902   17.861  244.486   26.013  250.948   24.567   15.564   0.8357   15.778   0.7785 -0.2139091 1.142132 
1 1 1  -24   21    8 o   23.737   0.5260  567.560   24.968  569.197   35.488  565.955   35.135   23.770   0.7465   23.703   0.7411 0.6655502E-01 1.051930 
1 1 1  -24   21    9 o   18.534   0.5347  347.228   19.755  325.426   28.474  367.461   27.431   17.964   0.7925   19.104   0.7180 -1.139240 1.069375 
1 1 1  -24   21   10 o   20.075   0.6358  403.774   24.116  418.554   41.917  396.461   29.484   20.313   1.0318   19.837   0.7431 0.4755535 1.271537 
1 1 1  -24   21   11 o   24.362   0.6272  592.880   28.952  621.918   50.177  578.388   35.448   24.764   1.0131   23.959   0.7398 0.8041553 1.254460 
1 1 1  -24   21   12 o   6.9943   1.0839   55.391   14.046   40.549   25.279   62.021   16.895   6.1781   1.8788   7.8104   1.0815 -1.632294 2.167831 
1 1 1  -24   21   13 o   25.365   0.6087  639.474   29.498  687.544   50.500  614.577   36.343   26.039   0.9697   24.691   0.7359 1.348135 1.217331 
1 1 1  -24   21   14 o   8.5834   0.9481   74.967   14.848   81.890   26.468   71.789   17.935   8.7672   1.5670   8.3996   1.0676 0.3675737 1.896136 
1 1 1  -24   21   15 o   38.561   0.6908  1495.20   50.894  1556.35   86.471  1462.78   62.952   39.079   1.1064   38.043   0.8274 1.035339 1.381514 
1 1 1  -24   21   16 o   5.3452   1.1474   29.945   12.729   28.196   23.161   30.703   15.236   5.3303   1.8149   5.3601   1.4044 -0.2977943E-01 2.294856 
1 1 1  -24   21   17 o   19.398   0.6048  377.212   22.510  393.410   37.921  368.398   27.972   19.685   0.9632   19.110   0.7319 0.5753918 1.209686 
1 1 1  -24   21   18 o   25.502   0.6024  652.039   29.620  682.398   49.363  634.958   37.026   25.922   0.9522   25.081   0.7381 0.8405018 1.204741 
1 1 1  -24   21   19 o   19.883   0.5886  404.767   22.708  380.241   36.227  420.641   29.145   19.349   0.9362   20.417   0.7138 -1.068073 1.177226 
1 1 1  -24   21   20 o   26.371   0.5959  703.172   30.510  711.070   49.586  698.361   38.704   26.448   0.9374   26.293   0.7360 0.1554089 1.191827 
1 1 1  -24   21   21 o   12.197   0.6572  149.299   15.910  169.160   24.398  134.604   20.986   12.889   0.9465   11.505   0.9121 1.384206 1.314421 
1 1 1  -24   21   22 o   20.219   0.6604  394.403   23.350  372.347   26.785  464.222   47.656   19.191   0.6978   21.247   1.1215 -2.055920 1.320852 
1 1 1  -24   21   23 o   7.6192   1.1985   56.828   14.357   53.261   15.755   74.294   34.860   7.1950   1.0949   8.0434   2.1324 -0.8483925 2.397061 
1 1 1  -24   21   24 o   15.255   0.7352  243.433   19.020  247.590   21.881  230.582   38.472   15.638   0.6996   14.873   1.2934 0.7655306 1.470454 
1 1 1  -24   21   25 o   25.692   0.6536  671.987   30.225  667.679   35.663  682.969   56.941   25.673   0.6946   25.711   1.1073 -0.3860855E-01 1.307125 
1 1 1  -24   21   26 o   7.5645   0.8035   59.990   11.605   45.080   15.829   77.321   17.066   6.4607   1.2703   8.6684   0.9844 -2.207623 1.607038 
1 1 1  -24   21   27 o   8.6825   0.6937   77.744   12.015   78.368   16.454   77.030   17.587   8.7299   0.9424   8.6351   1.0183 0.9475613E-01 1.387460 
1 1 1  -24   21   28 o   11.412   0.5900  133.855   13.400  141.050   18.403  125.737   19.549   11.756   0.7827   11.069   0.8831 0.6869774 1.180026 
1 1 1  -24   21   29 o   3.5262   0.9708   8.1115   10.339   15.391   13.947  -0.7689   15.405   3.9720   1.4052   3.0805   1.3397 0.8915687 1.941504 
1 1 1  -24   21   30 o   16.078   0.5159  263.823   16.571  259.778   22.836  268.321   24.083   15.955   0.7157   16.202   0.7432 -0.2474108 1.031767 
1 1 1  -24   21   31 o   6.2787   0.9139   43.593   11.061   43.150   15.012   44.120   16.359   6.2641   1.2421   6.2933   1.3408 -0.2916479E-01 1.827751 
1 1 1  -24   21   32 o   3.2065   0.9397   4.8715   9.9154   7.2711   13.415   1.9822   14.720   3.3051   1.3278   3.1080   1.3302 0.1971006 1.879470 
1 1 1  -24   21   33 o   4.8907   1.0069   26.687   10.648   19.058   14.325   36.109   15.918   4.1908   1.4273   5.5906   1.4207 -1.399815 2.013893 
1 1 1  -24   21   34 o   3.4886   0.9493   10.269   9.6247   15.052   12.419   3.0781   15.229   3.7939   1.3274   3.1833   1.3574 0.6105778 1.898552 
1 1 1  -24   21   35 o   10.385   0.6098  112.961   12.595  108.716   16.817  118.385   19.008   10.186   0.8255   10.585   0.8979 -0.3991175 1.219683 
1 1 1  -24   21   36 o   3.9375   0.8856   14.871   9.9436   31.404   13.102  -7.5836   15.270   5.1968   1.2711   2.6782   1.2335 2.518612 1.771221 
1 1 1  -24   21   37 o   9.7455   0.6694  103.720   12.837  117.562   17.625   88.083   18.733   10.524   0.8374   8.9667   1.0446 1.557663 1.338769 
1 1 1  -24   22    1 o   14.153   0.6195  202.349   17.443  204.496   26.096  200.615   23.451   14.213   0.9181   14.093   0.8320 0.1201391 1.238993 
1 1 1  -24   22    2 o   15.225   0.5945  233.542   18.079  247.772   26.388  220.953   24.820   15.661   0.8425   14.789   0.8391 0.8712311 1.189078 
1 1 1  -24   22    3 o   16.129   0.5568  262.452   17.961  261.011   25.304  263.915   25.499   16.084   0.7866   16.173   0.7883 -0.8890533E-01 1.113626 
1 1 1  -24   22    4 o   27.716   0.5385  774.541   29.819  729.818   41.850  820.660   42.499   26.899   0.7779   28.534   0.7447 -1.635239 1.076915 
1 1 1  -24   22    5 o   7.1558   0.9337   53.554   12.992   51.481   19.319   55.266   17.556   6.9526   1.4368   7.3591   1.1928 -0.4065108 1.867413 
1 1 1  -24   22    6 f   4.6208   1.0712   21.089   12.028   9.7652   18.466   29.434   15.852   3.9787   1.5711   5.2629   1.4566 -1.284274 2.142419 
1 1 1  -24   22    7 o   3.5692   1.0083   6.2378   11.258  -4.5947   18.238   12.906   14.309   3.2514   1.4345   3.8870   1.4172 -0.6355617 2.016546 
1 1 1  -24   22    8 o   21.492   0.5240  465.977   22.510  457.281   32.263  474.225   31.420   21.293   0.7576   21.692   0.7242 -0.3988380 1.048091 
1 1 1  -24   22    9 o   21.498   0.5256  465.691   22.588  487.602   32.400  444.970   31.507   21.991   0.7367   21.005   0.7500 0.9864902 1.051275 
1 1 1  -24   22   10 o   5.7676   1.0323   35.423   11.953   41.061   17.431   30.419   16.423   6.1920   1.4355   5.3433   1.4839 0.8487000 2.064640 
1 1 1  -24   22   11 o   4.1615   1.0399   15.683   11.101   8.0895   17.138   21.173   14.571   3.7759   1.5064   4.5471   1.4339 -0.7712126 2.079756 
1 1 1  -24   22   12 o   11.856   0.6165  142.557   14.585  135.532   20.974  149.135   20.296   11.567   0.9066   12.146   0.8355 -0.5783281 1.232919 
1 1 1  -24   22   13 o   16.638   0.5300  279.196   17.630  290.520   25.185  268.314   24.688   16.970   0.7420   16.306   0.7570 0.6643639 1.060056 
1 1 1  -24   22   14 o   14.797   0.5525  221.363   16.314  239.349   23.156  203.635   22.988   15.400   0.7518   14.194   0.8098 1.205751 1.104975 
1 1 1  -24   22   15 o   10.687   0.6472  116.297   13.777  107.683   19.863  124.283   19.125   10.296   0.9646   11.078   0.8632 -0.7823277 1.294406 
1 1 1  -24   22   16 o   17.607   0.6174  310.400   20.858  327.491   35.226  301.172   25.884   17.945   0.9815   17.269   0.7494 0.6761513 1.234881 
1 1 1  -24   22   17 o   9.0594   0.8330   81.986   14.291   90.898   25.068   77.694   17.395   9.3828   1.3359   8.7359   0.9956 0.6469040 1.666051 
1 1 1  -24   22   18 o   5.6992   1.0679   37.913   12.937   17.748   22.174   48.318   15.929   4.6393   1.7506   6.7590   1.2234 -2.119710 2.135711 
1 1 1  -24   22   19 o   10.033   0.7338  105.454   14.287   89.661   21.992  116.987   18.793   9.3357   1.1778   10.731   0.8756 -1.395415 1.467633 
1 1 1  -24   22   20 o   17.257   0.5865  301.982   19.852  304.718   31.348  300.151   25.651   17.297   0.9062   17.218   0.7449 0.7932281E-01 1.173042 
1 1 1  -24   22   21 o   20.284   0.7325  412.988   29.056  381.622   36.839  464.623   47.266   19.326   0.9531   21.243   1.1125 -1.916555 1.464936 
1 1 1  -24   22   22 o   10.666   1.0679  119.039   21.361  116.677   25.975  123.974   37.542   10.603   1.2249   10.729   1.7496 -0.1254768 2.135708 
1 1 1  -24   22   23 o   13.754   0.8855  190.958   23.444  175.916   28.975  219.477   39.896   13.053   1.1099   14.455   1.3800 -1.402849 1.770957 
1 1 1  -24   22   24 o   4.1699   1.2558   3.3402   17.336  -0.7362   21.096   11.818   30.424   3.6077   1.5684   4.7320   1.9617 -1.124245 2.511600 
1 1 1  -24   22   25 o   5.7024   1.0725   40.970   14.122   53.954   16.275   1.4076   28.409   7.2031   1.1297   4.2017   1.8233 3.001334 2.144964 
1 1 1  -24   22   26 o   21.335   0.5040  464.912   21.399  500.546   29.682  426.349   30.878   22.212   0.6682   20.459   0.7546 1.752674 1.007917 
1 1 1  -24   22   27 o   9.3799   0.6825   91.506   12.647  107.278   17.875   75.697   17.897   10.222   0.8744   8.5380   1.0481 1.683831 1.364911 
1 1 1  -24   22   28 o   2.3269   0.7769 -13.6807   9.4132 -13.0014   12.652 -14.5230   14.088   2.2682   1.0700   2.3856   1.1265 -0.1174302 1.553701 
1 1 1  -24   22   29 o   4.7058   0.9933   24.641   10.371   30.899   13.995   17.019   15.445   5.2706   1.3282   4.1409   1.4773 1.129754 1.986525 
1 1 1  -24   22   30 o   5.5593   0.9564   35.504   10.704   43.309   14.504   26.167   15.864   6.2874   1.1971   4.8312   1.4919 1.456220 1.912782 
1 1 1  -24   22   31 o   7.7138   0.7443   62.731   11.447   57.299   15.514   69.221   16.960   7.3483   1.0557   8.0793   1.0496 -0.7310209 1.488635 
1 1 1  -24   22   32 o   8.4416   0.7104   75.726   11.920   78.736   16.223   72.193   17.575   8.6551   0.9372   8.2282   1.0680 0.4268856 1.420851 
1 1 1  -24   22   33 o   4.4238   1.0015   22.408   10.086   25.080   13.131   18.564   15.752   4.6770   1.3369   4.1706   1.4915 0.5064402 2.002909 
1 1 1  -24   22   34 o   5.5206   0.8965   36.932   10.047   46.708   13.038   22.640   15.763   6.6085   0.9864   4.4327   1.4974 2.175858 1.793063 
1 1 1  -24   22   35 o   3.2608   0.9248   7.4554   9.5790   13.212   12.433  -0.9518   15.025   3.5952   1.3195   2.9264   1.2960 0.6688356 1.849551 
1 1 1  -24   22   36 f   6.1484   0.8888   47.121   10.605   61.399   13.976   27.739   16.283   7.5558   0.9249   4.7410   1.5181 2.814818 1.777602 
1 1 1  -24   23    1 o   8.6035   0.8892   79.582   14.297   63.493   21.942   91.453   18.847   7.7182   1.4752   9.4889   0.9931 -1.770704 1.778383 
1 1 1  -24   23    2 o   5.7664   1.0886   35.312   12.709   39.159   19.360   32.399   16.848   6.0296   1.5847   5.5032   1.4929 0.5264435 2.177130 
1 1 1  -24   23    3 o   12.479   0.6222  157.665   15.489  143.169   21.681  172.775   22.136   11.887   0.9119   13.071   0.8468 -1.183114 1.244454 
1 1 1  -24   23    4 o   8.4445   0.7613   72.862   12.781   81.991   18.103   63.789   18.048   8.9831   1.0076   7.9058   1.1414 1.077315 1.522567 
1 1 1  -24   23    5 o   5.7831   1.0534   37.018   12.606   24.201   19.253   46.636   16.679   4.9335   1.6549   6.6328   1.3038 -1.699362 2.106774 
1 1 1  -24   23    6 o   9.2866   0.7415   87.084   13.694   93.821   20.745   81.881   18.231   9.5975   1.0808   8.9756   1.0156 0.6219149 1.483046 
1 1 1  -24   23    7 o   26.263   0.5338  696.142   28.032  686.976   39.855  705.116   39.436   26.089   0.7638   26.437   0.7458 -0.3478909 1.067581 
1 1 1  -24   23    8 o   18.145   0.5430  332.095   19.698  341.505   28.398  323.370   27.344   18.392   0.7720   17.899   0.7639 0.4932098 1.086067 
1 1 1  -24   23    9 o   23.208   0.5246  543.396   24.348  547.807   34.701  539.119   34.173   23.300   0.7447   23.116   0.7391 0.1839771 1.049217 
1 1 1  -24   23   10 o   16.939   0.5372  289.614   18.196  297.446   25.900  281.983   25.568   17.166   0.7544   16.711   0.7650 0.4543457 1.074412 
1 1 1  -24   23   11 o   7.3547   0.8807   55.846   12.659   61.224   18.935   51.501   17.021   7.7269   1.2253   6.9825   1.2654 0.7444034 1.761432 
1 1 1  -24   23   12 o   12.768   0.5979  165.040   15.250  165.213   22.102  164.882   21.069   12.771   0.8653   12.765   0.8252 0.5378723E-02 1.195748 
1 1 1  -24   23   13 o   5.6206   1.0132   33.604   11.565   42.510   16.875   25.718   15.880   6.2995   1.3778   4.9417   1.4860 1.357795 2.026464 
1 1 1  -24   23   14 o   4.6008   1.0013   19.609   11.134   35.387   16.242   5.6199   15.293   5.7338   1.4230   3.4679   1.4090 2.265960 2.002585 
1 1 1  -24   23   15 o   11.305   0.7227  122.860   15.748  159.753   27.073  103.994   19.360   12.501   1.0829   10.110   0.9575 2.390761 1.445462 
1 1 1  -24   23   16 o   14.718   0.6498  220.105   18.248  220.900   30.813  219.676   22.647   14.701   1.0480   14.734   0.7685 -0.3298855E-01 1.299548 
1 1 1  -24   23   17 o   28.474   0.6099  811.218   33.474  870.908   56.118  778.249   41.707   29.220   0.9603   27.727   0.7521 1.492653 1.219737 
1 1 1  -24   23   18 f   18.409   0.6020  341.999   21.397  354.416   35.459  334.889   26.832   18.632   0.9516   18.186   0.7377 0.4459953 1.204039 
1 1 1  -24   23   19 o   21.080   0.5798  452.120   23.806  449.253   38.193  453.942   30.442   20.986   0.9100   21.174   0.7189 -0.1876297 1.159653 
1 1 1  -24   23   20 o   4.1304   1.1866  -0.5769   14.155 -10.3286   16.331   28.882   28.384   2.8029   1.2852   5.4580   1.9951 -2.655094 2.373250 
1 1 1  -24   23   21 o   6.7059   1.3235   50.475   17.962   50.527   22.380   50.381   30.110   6.7388   1.6692   6.6730   2.0544 0.6583214E-01 2.647086 
1 1 1  -24   23   22 o   9.3814   1.2179  104.510   20.246  118.280   24.746   76.632   35.210   10.673   1.1593   8.0901   2.1423 2.582499 2.435844 
1 1 1  -24   23   23 o   7.7058   1.2774   73.430   19.219   86.257   23.145   44.946   34.492   9.0618   1.2771   6.3498   2.2126 2.711964 2.554713 
1 1 1  -24   23   24 o   18.129   0.7700  333.153   27.270  305.821   34.483  378.788   44.557   17.212   1.0017   19.047   1.1697 -1.835468 1.539987 
1 1 1  -24   23   25 o   4.3136   1.0432   17.427   12.573  -6.7589   21.087   30.770   15.662   3.3538   1.5069   5.2734   1.4431 -1.919627 2.086455 
1 1 1  -24   23   26 o   4.9386   1.1382   26.561   12.661   23.804   21.477   28.029   15.675   4.8438   1.7405   5.0333   1.4671 -0.1894512 2.276369 
1 1 1  -24   23   27 o   4.1141   1.1140   14.126   12.304   16.961   21.019   12.647   15.175   4.4019   1.6939   3.8264   1.4472 0.5754988 2.227902 
1 1 1  -24   23   28 o   8.5402   0.8419   72.106   13.867  101.143   23.663   56.919   17.113   9.7499   1.2135   7.3306   1.1673 2.419315 1.683774 
1 1 1  -24   23   29 o   4.2746   1.0729   18.749   12.581  -1.3709   22.471   27.936   15.184   3.5895   1.5876   4.9597   1.4435 -1.370194 2.145702 
1 1 1  -24   23   30 o   5.2310   1.1318   32.636   12.806   27.148   22.246   35.355   15.661   4.9211   1.7711   5.5409   1.4098 -0.6197753 2.263680 
1 1 1  -24   23   31 o   5.6010   0.9739   36.576   11.288   22.675   16.082   50.076   15.849   4.4983   1.5125   6.7037   1.2273 -2.205446 1.947766 
1 1 1  -24   23   32 o   2.7136   0.8585  -5.9471   9.9719   3.6803   14.134 -15.4888   14.071   3.1162   1.3174   2.3110   1.1013 0.8052018 1.717064 
1 1 1  -24   23   33 o   2.8217   0.8821  -1.1572   9.7626  -1.4392   13.202  -0.8170   14.502   2.7460   1.2156   2.8973   1.2787 -0.1512542 1.764300 
1 1 1  -24   23   34 o   5.4006   0.9875   34.571   10.965   25.500   15.093   44.711   15.958   4.6212   1.4596   6.1799   1.3305 -1.558717 1.974985 
1 1 1  -24   23   35 o   2.9596   0.8849   0.1254   9.4746  -9.3397   12.551   12.665   14.446   2.3140   1.0834   3.6053   1.3995 -1.291342 1.769878 
1 1 1  -24   24    1 o   29.285   0.6957  871.802   38.520  874.032   66.274  870.664   47.337   29.232   1.1336   29.338   0.8068 -0.1057987 1.391369 
1 1 1  -24   24    2 o   8.5651   1.0855   81.459   15.995   69.323   29.967   86.295   18.915   7.9261   1.9124   9.2041   1.0275 -1.277995 2.170972 
1 1 1  -24   24    3 f   5.5598   1.0190   33.177   11.707   23.264   16.537   43.138   16.577   4.7646   1.5303   6.3550   1.3461 -1.590388 2.038078 
1 1 1  -24   24    4 o   10.484   0.6616  111.753   13.846  103.821   19.588  119.673   19.574   10.106   0.9691   10.862   0.9010 -0.7561483 1.323228 
1 1 1  -24   24    5 o   5.2644   1.1047   28.265   12.428   37.084   19.430   22.158   16.168   5.8615   1.6086   4.6673   1.5146 1.194176 2.209447 
1 1 1  -24   24    6 o   16.039   0.5653  260.686   18.064  253.610   26.534  266.799   24.661   15.827   0.8383   16.251   0.7587 -0.4243689 1.130634 
1 1 1  -24   24    7 o   13.030   0.6082  172.482   15.760  167.179   23.361  176.912   21.351   12.835   0.9100   13.224   0.8073 -0.3888721 1.216491 
1 1 1  -24   24    8 o   9.8659   0.7048   99.013   13.856   99.831   20.530   98.329   18.777   9.8960   1.0373   9.8357   0.9545 0.6038189E-01 1.409648 
1 1 1  -24   24    9 o   9.3182   0.7273   88.323   13.498   90.473   20.115   86.561   18.205   9.4142   1.0683   9.2222   0.9870 0.1919718 1.454521 
1 1 1  -24   24   10 o   6.8662   0.9408   49.675   12.403   56.516   18.654   44.254   16.605   7.2960   1.3272   6.4363   1.3338 0.8597155 1.881625 
1 1 1  -24   24   11 o   24.120   0.5199  587.876   25.075  570.906   35.430  604.906   35.493   23.768   0.7453   24.472   0.7252 -0.7043629 1.039894 
1 1 1  -24   24   12 o   31.803   0.5431  1024.13   34.504  1077.09   48.694  970.727   48.899   32.640   0.7459   30.966   0.7895 1.673805 1.086185 
1 1 1  -24   24   13 o   16.633   0.5251  279.984   17.462  272.458   24.827  287.352   24.564   16.409   0.7565   16.858   0.7285 -0.4497299 1.050281 
1 1 1  -24   24   14 o   18.456   0.5206  344.752   19.190  369.148   27.342  321.067   26.940   19.106   0.7155   17.806   0.7565 1.299326 1.041284 
1 1 1  -24   24   15 f   9.3575   0.8283   91.600   14.600   86.329   24.841   94.382   18.047   9.0974   1.3653   9.6177   0.9382 -0.5202751 1.656573 
1 1 1  -24   24   16 o   23.830   0.5965  569.992   27.407  605.876   45.830  550.016   34.195   24.357   0.9408   23.302   0.7337 1.054827 1.193074 
1 1 1  -24   24   17 o   5.4035   1.0916   32.946   12.480   22.812   21.209   38.314   15.435   4.8552   1.7312   5.9517   1.3302 -1.096508 2.183218 
1 1 1  -24   24   18 o   4.9669   1.1111   23.227   12.161   37.841   20.651   15.467   15.048   5.8582   1.6772   4.0755   1.4577 1.782673 2.222111 
1 1 1  -24   24   19 o   2.6330   0.8554 -10.2998   10.435 -17.3173   15.760  -4.8206   13.926   2.5031   1.1849   2.7629   1.2342 -0.2598031 1.710897 
1 1 1  -24   24   20 o   4.3720   1.2009   10.017   12.825   4.8135   14.438   29.479   27.921   3.3099   1.3597   5.4341   1.9799 -2.124209 2.401853 
1 1 1  -24   24   21 o   15.198   0.7371  236.922   20.058  234.616   23.584  242.950   38.135   15.176   0.7770   15.220   1.2528 -0.4480743E-01 1.474169 
1 1 1  -24   24   22 o   5.6816   1.2162   36.942   14.342   40.064   16.630   27.875   28.338   6.0305   1.4049   5.3327   1.9856 0.6978621 2.432365 
1 1 1  -24   24   23 o   5.5893   1.0250   40.394   15.199   59.792   17.150 -30.6207   32.815   7.5702   1.1327   3.6085   1.7086 3.961684 2.049988 
1 1 1  -24   24   24 o   3.4067   0.9882   5.5690   10.795   3.4096   15.224   7.7527   15.309   3.2785   1.3756   3.5348   1.4190 -0.2562582 1.976304 
1 1 1  -24   24   25 o   7.8469   0.7782   64.805   12.136   69.261   16.691   59.806   17.677   8.1586   1.0229   7.5352   1.1729 0.6233597 1.556338 
1 1 1  -24   24   26 o   11.530   0.5956  137.260   13.683  141.944   18.776  131.955   19.983   11.758   0.7984   11.303   0.8840 0.4544783 1.191180 
1 1 1  -24   24   27 o   6.9845   0.8718   54.257   11.583   69.696   16.239   38.264   16.528   8.1617   0.9948   5.8074   1.4320 2.354342 1.743656 
1 1 1  -24   24   28 o   6.2494   1.0715   47.381   13.279   34.823   23.003   53.658   16.262   5.4228   1.8089   7.0760   1.1491 -1.653177 2.142980 
1 1 1  -24   24   29 o   3.6489   1.0642   4.0697   12.013   19.823   21.477  -3.1031   14.492   4.4681   1.7139   2.8297   1.2619 1.638418 2.128363 
1 1 1  -24   24   30 o   3.4934   1.0571   2.8687   12.400   11.373   21.740  -1.2326   15.097   4.0236   1.6623   2.9633   1.3064 1.060296 2.114248 
1 1 1  -24   24   31 o   11.241   0.7607  135.522   16.026  138.248   27.985  134.192   19.550   11.180   1.2515   11.302   0.8649 -0.1212664 1.521313 
1 1 1  -24   24   32 o   12.426   0.6747  163.467   16.266  171.410   26.622  158.735   20.547   12.572   1.0588   12.279   0.8367 0.2927198 1.349448 
1 1 1  -24   24   33 o   7.2475   1.0017   67.624   13.442   42.912   21.963   82.423   16.997   5.7467   1.7521   8.7482   0.9715 -3.001545 2.003354 
1 1 1  -24   24   34 o   2.6812   0.8815  -8.2907   11.154 -10.6980   18.079  -6.8113   14.172   2.7890   1.3041   2.5733   1.1863 0.2156956 1.762931 
1 1 1  -24   25    1 o   19.558   0.7575  385.277   26.995  376.221   31.986  407.696   50.328   19.257   0.8305   19.859   1.2671 -0.6016350 1.515049 
1 1 1  -24   25    2 o   24.005   0.6864  550.773   30.404  498.416   35.866  684.454   57.311   22.175   0.8087   25.834   1.1092 -3.659109 1.372710 
1 1 1  -24   25    3 o   9.8181   0.7934   94.592   15.189   80.313   19.059  119.446   25.144   8.8569   1.0759   10.779   1.1663 -1.922441 1.586792 
1 1 1  -24   25    4 o   9.2236   0.8115   87.972   14.439   89.791   18.291   84.966   23.523   9.3848   0.9745   9.0623   1.2978 0.3224182 1.622967 
1 1 1  -24   25    5 o   8.1444   0.9251   68.551   15.037   66.855   20.513   70.520   22.106   8.0427   1.2753   8.2462   1.3404 -0.2035475 1.850109 
1 1 1  -24   25    6 o   10.225   0.7695  106.726   15.701  101.128   21.354  113.314   23.166   9.9374   1.0745   10.513   1.1018 -0.5753241 1.538985 
1 1 1  -24   25    7 o   13.860   0.5906  194.438   16.324  201.240   24.164  188.727   22.140   14.076   0.8583   13.643   0.8114 0.4335146 1.181130 
1 1 1  -24   25    8 o   9.9655   0.7112  103.422   13.869   88.845   20.901  114.891   18.539   9.2995   1.1238   10.632   0.8719 -1.332142 1.422314 
1 1 1  -24   25    9 o   12.166   0.6176  149.859   14.970  169.742   21.910  132.450   20.502   12.926   0.8475   11.407   0.8987 1.518980 1.235264 
1 1 1  -24   25   10 o   5.3760   1.0566   30.854   11.730   35.858   17.755   26.978   15.626   5.7361   1.5223   5.0160   1.4656 0.7201409 2.113193 
1 1 1  -24   25   11 o   11.392   0.6274  131.636   14.242  148.676   20.809  116.621   19.534   12.089   0.8607   10.695   0.9132 1.393659 1.254866 
1 1 1  -24   25   12 o   7.6392   0.8454   60.923   12.462   74.390   18.241   49.137   17.064   8.5088   1.0719   6.7696   1.3077 1.739236 1.690873 
1 1 1  -24   25   13 o   8.5526   0.7395   75.701   12.528   65.063   17.940   85.829   17.504   7.9429   1.1293   9.1624   0.9552 -1.219565 1.479094 
1 1 1  -24   25   14 o   4.4345   1.1422   15.352   12.413   27.354   22.445   10.063   14.900   5.1794   1.7860   3.6896   1.4244 1.489754 2.284412 
1 1 1  -24   25   15 o   19.970   0.5977  400.068   23.048  429.458   38.478  383.623   28.783   20.491   0.9389   19.449   0.7400 1.042118 1.195432 
1 1 1  -24   25   16 o   15.569   0.6174  243.796   18.604  261.390   30.870  233.762   23.313   15.969   0.9666   15.170   0.7684 0.7990017 1.234816 
1 1 1  -24   25   17 o   5.8165   1.1076   37.782   12.924   34.546   21.537   39.603   16.156   5.6091   1.7393   6.0240   1.3717 -0.4149442 2.215124 
1 1 1  -24   25   18 o   5.7254   0.9684   38.127   12.083   14.156   18.899   54.701   15.715   4.1823   1.6070   7.2684   1.0810 -3.086075 1.936760 
1 1 1  -24   25   19 o   5.5526   1.2719   27.797   14.961   18.931   17.505   51.828   28.819   4.4102   1.5728   6.6951   1.9994 -2.284871 2.543819 
1 1 1  -24   25   20 o   4.6847   1.1853   21.944   13.007   24.146   14.787   14.412   27.350   4.7235   1.4370   4.6458   1.8855 0.7775831E-01 2.370687 
1 1 1  -24   25   21 o   5.6177   1.1898   37.191   14.190   42.277   16.464   22.504   27.978   6.2007   1.3646   5.0347   1.9495 1.165998 2.379685 
1 1 1  -24   25   22 o   5.8115   1.1693   41.354   14.620   49.553   17.227   20.239   27.644   6.7287   1.3272   4.8943   1.9256 1.834479 2.338671 
1 1 1  -24   25   23 o   15.383   0.7509  256.436   20.336  269.004   24.085  225.219   37.958   16.230   0.7420   14.536   1.3056 1.693340 1.501733 
1 1 1  -24   25   24 o   13.471   0.5710  186.839   15.341  194.538   21.221  178.411   22.203   13.779   0.7701   13.164   0.8434 0.6150408 1.142036 
1 1 1  -24   25   25 o   14.330   0.5428  210.681   15.523  207.955   21.204  213.829   22.787   14.242   0.7444   14.419   0.7902 -0.1772604 1.085618 
1 1 1  -24   25   26 o   6.9168   0.8747   52.361   11.780   52.780   15.957   51.861   17.464   7.0320   1.1346   6.8015   1.3315 0.2305927 1.749333 
1 1 1  -24   25   27 o   3.9515   0.9669   11.978   10.631  -3.0191   14.430   29.783   15.723   2.8289   1.2605   5.0742   1.4666 -2.245291 1.933863 
1 1 1  -24   25   28 o   11.839   0.5916  146.269   13.974  152.867   19.428  139.198   20.113   12.136   0.8005   11.542   0.8713 0.5942335 1.183195 
1 1 1  -24   25   29 o   8.2786   0.7352   73.282   12.168   73.641   17.001   72.905   17.423   8.3078   1.0232   8.2493   1.0560 0.5851364E-01 1.470440 
1 1 1  -24   25   30 o   8.2817   0.7443   74.122   12.201   87.323   17.528   61.713   16.994   9.0448   0.9689   7.5186   1.1302 1.526175 1.488657 
1 1 1  -24   25   31 o   4.3419   1.0024   21.388   10.840   31.678   14.785   9.4237   15.942   5.1561   1.3984   3.5276   1.4366 1.628487 2.004778 
1 1 1  -24   25   32 o   5.7791   0.9614   40.533   11.035   47.852   15.116   32.183   16.147   6.4476   1.2168   5.1107   1.4889 1.336893 1.922865 
1 1 1  -24   25   33 o   8.5528   0.7013   79.577   11.980   75.373   16.463   84.310   17.467   8.3146   0.9900   8.7911   0.9935 -0.4765615 1.402517 
1 1 1  -24   26    1 o   4.1623   1.2409   6.6127   16.812   13.981   19.201 -17.5988   34.805   4.2197   1.6201   4.1048   1.8800 0.1149359 2.481809 
1 1 1  -24   26    2 o   4.3429   1.2369   13.161   14.736   17.417   16.328  -5.5223   34.212   4.2864   1.5200   4.3993   1.9517 -0.1129408 2.473773 
1 1 1  -24   26    3 o   11.692   0.9039  127.968   17.947  116.592   20.194  170.719   39.148   10.682   0.9453   12.702   1.5410 -2.020295 1.807861 
1 1 1  -24   26    4 o   11.356   0.9162  130.081   17.499  126.594   19.853  142.221   37.047   11.144   0.8908   11.568   1.6012 -0.4245481 1.832317 
1 1 1  -24   26    5 o   12.570   0.8785  157.918   19.855  150.471   23.208  178.250   38.348   12.131   0.9565   13.009   1.4739 -0.8777428 1.757077 
1 1 1  -24   26    6 o   20.360   0.7241  415.048   26.674  401.763   31.393  449.545   50.588   19.892   0.7891   20.828   1.2144 -0.9355278 1.448284 
1 1 1  -24   26    7 o   10.921   0.9945  124.379   19.044  123.599   22.162  126.581   37.235   10.980   1.0092   10.862   1.7140 0.1175728 1.989030 
1 1 1  -24   26    8 o   18.676   0.5466  354.063   20.416  358.160   28.790  349.918   28.955   18.787   0.7662   18.565   0.7798 0.2222595 1.093242 
1 1 1  -24   26    9 o   6.3137   0.9534   44.465   12.900   12.959   18.448   74.611   18.046   4.1099   1.5854   8.5175   1.0594 -4.407601 1.906769 
1 1 1  -24   26   10 o   4.5389   1.0928   20.620   11.926   17.750   16.886   23.477   16.847   4.3311   1.5447   4.7466   1.5463 -0.4155636 2.185673 
1 1 1  -24   26   11 o   14.608   0.5703  216.878   16.626  198.113   23.171  236.792   23.870   13.950   0.8305   15.266   0.7818 -1.316525 1.140603 
1 1 1  -24   26   12 o   6.6594   0.9020   47.930   11.629   39.141   17.048   55.579   15.904   5.9787   1.4424   7.3401   1.0834 -1.361456 1.803917 
1 1 1  -24   26   13 o   4.3930   1.1218   18.356   12.224   13.364   22.140   20.545   14.661   4.3419   1.7185   4.4441   1.4423 -0.1021471 2.243522 
1 1 1  -24   26   14 o   8.4672   0.8940   66.945   13.718  122.290   24.089   40.384   16.688   10.864   1.1087   6.0705   1.4027 4.793456 1.787942 
1 1 1  -24   26   15 o   2.5074   0.8507 -21.5714   11.346 -15.4807   19.371 -24.7521   13.999   2.9205   1.3603   2.0944   1.0220 0.8260968 1.701443 
1 1 1  -24   26   16 o   9.2500   0.8163   90.031   14.408   86.027   23.945   92.303   18.039   9.0274   1.3262   9.4726   0.9521 -0.4452095 1.632629 
1 1 1  -24   26   17 o   15.864   0.6058  249.012   18.784  298.978   30.813  219.459   23.697   17.067   0.9027   14.660   0.8082 2.407431 1.211615 
1 1 1  -24   26   18 o   6.4528   1.2094   38.496   15.165   24.363   17.836   75.377   28.812   4.7943   1.5925   8.1114   1.8207 -3.317087 2.418861 
1 1 1  -24   26   19 o   12.209   0.8039  159.624   16.068  162.822   18.260  148.650   33.824   12.645   0.7220   11.773   1.4365 0.8721304 1.607776 
1 1 1  -24   26   20 o   11.942   0.7899  141.981   16.826  133.717   19.534  165.749   33.127   11.410   0.8560   12.474   1.3279 -1.063899 1.579868 
1 1 1  -24   26   21 o   9.1053   1.0948  101.867   16.183  113.116   18.961   71.697   31.053   10.468   0.9057   7.7425   1.9934 2.725578 2.189509 
1 1 1  -24   26   22 f   13.015   0.8056  183.628   18.021  189.235   20.980  167.853   35.192   13.587   0.7721   12.443   1.4141 1.143636 1.611116 
1 1 1  -24   26   23 o   5.2321   0.9112   28.675   11.354   52.805   16.181   5.2666   15.937   7.0573   1.1464   3.4069   1.4167 3.650423 1.822422 
1 1 1  -24   26   24 o   7.2310   0.8204   55.718   11.840   59.902   17.417   52.124   16.144   7.4808   1.1641   6.9813   1.1562 0.4994621 1.640716 
1 1 1  -24   26   25 o   9.5300   0.6727   95.442   12.814   94.592   17.768   96.363   18.497   9.4933   0.9358   9.5666   0.9667 -0.7329464E-01 1.345481 
1 1 1  -24   26   26 o   13.785   0.5731  200.552   15.487  236.956   21.468  161.049   22.363   15.172   0.7075   12.398   0.9018 2.774010 1.146228 
1 1 1  -24   26   27 o   11.071   0.6077  127.861   13.436  119.695   18.491  136.996   19.557   10.694   0.8645   11.447   0.8542 -0.7528849 1.215326 
1 1 1  -24   26   28 o   7.6766   0.7848   63.924   12.018   63.684   16.415   64.201   17.643   7.6833   1.0682   7.6700   1.1501 0.1336288E-01 1.569674 
1 1 1  -24   26   29 o   6.3938   0.9112   47.274   11.242   51.430   15.765   42.974   16.037   6.7331   1.2154   6.0544   1.3579 0.6787081 1.822388 
1 1 1  -24   26   30 o   7.3589   0.7925   59.687   11.648   63.071   16.494   56.321   16.452   7.5873   1.0870   7.1306   1.1537 0.4566908 1.585064 
1 1 1  -24   26   31 o   4.4999   1.0013   24.634   10.301   29.761   14.012   18.604   15.195   4.9591   1.3682   4.0408   1.4624 0.9182768 2.002629 
1 1 1  -24   27    1 o   16.491   0.6199  278.559   20.394  290.228   28.275  265.904   29.445   16.868   0.8382   16.115   0.9136 0.7521172 1.239794 
1 1 1  -24   27    2 o   10.156   0.7660  106.254   15.144  105.204   19.294  107.938   24.442   10.128   0.9525   10.184   1.2000 -0.5630302E-01 1.532084 
1 1 1  -24   27    3 o   10.242   0.7563  108.496   14.965  109.214   18.926  107.299   24.442   10.330   0.9161   10.154   1.2036 0.1754360 1.512562 
1 1 1  -24   27    4 o   4.7151   1.1312   19.613   13.045   9.3666   16.774   35.299   20.753   3.7712   1.4948   5.6591   1.6982 -1.887927 2.262310 
1 1 1  -24   27    5 o   17.018   0.5971  294.545   20.281  269.674   27.926  322.306   29.504   16.254   0.8590   17.782   0.8296 -1.527655 1.194232 
1 1 1  -24   27    6 o   6.8164   1.3233   49.113   16.720   45.308   19.256   60.771   33.704   6.4047   1.5251   7.2282   2.1630 -0.8234825 2.646611 
1 1 1  -24   27    7 o   9.0948   1.1652   93.415   17.573   96.393   20.289   84.474   35.159   9.6658   1.0495   8.5237   2.0806 1.142074 2.330347 
1 1 1  -24   27    8 o   23.135   0.7105  553.929   29.534  557.840   34.946  544.153   55.253   23.428   0.7458   22.842   1.2095 0.5863285 1.420929 
1 1 1  -24   27    9 o   4.5160   1.2620   12.207   14.854   7.6747   17.066   26.374   30.173   3.6868   1.4918   5.3453   2.0360 -1.658517 2.524057 
1 1 1  -24   27   10 o   10.888   0.9226  121.195   17.577  117.481   20.312  132.269   35.071   10.692   0.9498   11.084   1.5820 -0.3918982 1.845274 
1 1 1  -24   27   11 o   6.1206   1.1461   47.252   14.615   56.391   16.566   15.145   31.048   7.3655   1.1245   4.8756   1.9973 2.489841 2.292133 
1 1 1  -24   27   12 o   9.4715   1.1996  106.191   20.661  124.680   26.194   75.751   33.611   10.920   1.1994   8.0235   2.0780 2.896048 2.399290 
1 1 1  -24   27   13 o   4.7821   1.2649   12.788   15.942   0.5216   19.042   41.536   29.152   3.4788   1.5012   6.0854   2.0363 -2.606567 2.529879 
1 1 1  -24   27   14 o   5.8951   1.0981   39.186   13.273   45.612   18.194   31.873   19.407   6.4213   1.4509   5.3688   1.6487 1.052472 2.196209 
1 1 1  -24   27   15 o   3.8836   1.0660   11.449   11.881   8.6816   16.472   14.450   17.154   3.6842   1.4744   4.0830   1.5400 -0.3987305 2.131997 
1 1 1  -24   27   16 o   5.0858   1.0661   28.370   12.004   19.235   17.150   37.144   16.807   4.3972   1.5579   5.7744   1.4557 -1.377221 2.132186 
1 1 1  -24   27   17 o   24.604   0.7557  635.821   36.459  659.954   47.734  602.027   56.487   25.278   0.9442   23.930   1.1803 1.347984 1.511462 
1 1 1  -24   27   18 o   7.6175   1.0992   68.238   13.336   71.038   14.966   57.442   29.385   8.2988   0.9017   6.9363   2.0050 1.362467 2.198447 
1 1 1  -24   27   19 o   8.8458   0.9650   81.748   13.802   78.977   15.616   91.632   29.498   8.7454   0.8928   8.9461   1.7110 -0.2006836 1.929956 
1 1 1  -24   27   20 o   3.8140   1.0741   9.1863   13.268   19.348   15.500 -18.6648   25.661   4.3068   1.4842   3.3212   1.5531 0.9855831 2.148299 
1 1 1  -24   27   21 o   5.0716   1.0990   31.938   13.743   42.657   15.798  -1.4001   27.862   6.1823   1.3180   3.9609   1.7590 2.221462 2.197999 
1 1 1  -24   27   22 o   7.9359   0.8163   66.641   12.850   61.299   16.910   73.941   19.769   7.5817   1.1152   8.2901   1.1923 -0.7083364 1.632554 
1 1 1  -24   27   23 o   7.2333   0.8399   57.352   11.771   65.505   16.699   49.298   16.596   7.8448   1.0643   6.6219   1.2995 1.222955 1.679751 
1 1 1  -24   27   24 o   26.615   0.5164  731.392   27.451  763.239   38.488  698.417   39.164   27.231   0.7067   25.998   0.7532 1.232256 1.032842 
1 1 1  -24   27   25 o   10.889   0.6102  124.278   13.240  112.638   18.719  135.932   18.730   10.354   0.9039   11.424   0.8198 -1.069356 1.220313 
1 1 1  -24   27   26 o   11.215   0.6091  132.785   13.571  146.484   18.947  118.352   19.447   11.849   0.7995   10.580   0.9190 1.268753 1.218107 
1 1 1  -24   27   27 o   12.164   0.5850  155.217   14.205  151.069   19.402  160.009   20.854   12.003   0.8082   12.325   0.8460 -0.3227835 1.170026 
1 1 1  -24   27   28 o   5.5456   1.0458   37.374   11.826   39.005   16.442   35.626   17.021   5.6938   1.4423   5.3974   1.5149 0.2963424 2.091641 
1 1 1  -24   27   29 o   3.9195   0.9653   12.688   11.014   31.998   15.795  -5.5915   15.368   5.0992   1.4688   2.7399   1.2528 2.359304 1.930539 
1 1 1  -24   28    1 f   4.7614   1.1371   22.631   14.196   35.827   18.491   3.6880   22.155   5.6664   1.5749   3.8564   1.6407 1.810012 2.274240 
1 1 1  -24   28    2 o   9.7036   0.7845  100.140   14.549  106.788   18.485   89.314   23.588   10.199   0.9062   9.2084   1.2808 0.9902382 1.568953 
1 1 1  -24   28    3 o   6.5288   1.0159   44.464   12.720   34.112   16.097   61.680   20.758   5.5548   1.4378   7.5028   1.4356 -1.948015 2.031794 
1 1 1  -24   28    4 f   12.352   0.6747  157.355   16.591  160.292   22.546  153.885   24.503   12.497   0.9021   12.208   1.0036 0.2895288 1.349406 
1 1 1  -24   28    5 o   7.5602   0.9802   61.371   14.408   50.013   19.748   74.298   21.068   6.7121   1.5079   8.4083   1.2528 -1.696224 1.960452 
1 1 1  -24   28    6 o   19.124   0.5679  372.948   21.708  359.072   30.083  388.024   31.357   18.754   0.8020   19.494   0.8043 -0.7402782 1.135825 
1 1 1  -24   28    7 o   8.2591   0.7962   71.063   13.148   69.771   18.683   72.331   18.506   8.1800   1.1420   8.3382   1.1097 -0.1582155 1.592318 
1 1 1  -24   28    8 o   6.7378   0.9549   51.261   12.658   26.691   18.075   74.906   17.732   4.9722   1.6002   8.5033   1.0426 -3.531092 1.909876 
1 1 1  -24   28    9 o   9.7599   0.7089   98.350   13.827  104.025   19.903   93.056   19.223   10.035   0.9917   9.4847   1.0134 0.5504999 1.417853 
1 1 1  -24   28   10 o   5.6854   1.0428   36.292   12.257   45.895   17.013   25.929   17.673   6.4685   1.3583   4.9024   1.5828 1.566165 2.085693 
1 1 1  -24   28   11 o   3.7699   1.0168   3.4299   12.596 -18.0796   17.698   25.511   17.931   2.6677   1.2606   4.8721   1.5957 -2.204401 2.033578 
1 1 1  -24   28   12 f   8.1929   1.2015   77.080   17.921   80.205   21.546   70.063   32.285   8.7208   1.2353   7.6649   2.0612 1.055830 2.403068 
1 1 1  -24   28   13 o   16.398   0.7759  278.389   24.647  271.164   31.059  290.677   40.504   16.195   0.9589   16.601   1.2200 -0.4052868 1.551711 
1 1 1  -24   28   14 o   15.066   0.7954  239.209   22.852  242.518   28.507  233.261   38.224   15.322   0.9302   14.810   1.2905 0.5121622 1.590796 
1 1 1  -24   28   15 o   7.5908   1.1462   59.311   15.718   49.498   18.583   83.980   29.463   6.6596   1.4374   8.5221   1.7858 -1.862459 2.292377 
1 1 1  -24   28   16 o   4.0641   1.0638   13.234   13.483   26.657   15.645 -25.5028   26.578   4.8959   1.4756   3.2324   1.5326 1.663540 2.127519 
1 1 1  -24   28   17 o   9.8916   0.8278  100.767   16.376  100.767   16.376   0.0000   0.0000   9.8916   0.8278  ?   ?       ?      ? 
1 1 1  -24   28   18 o   8.1327   0.9022   68.658   14.674   68.658   14.674   0.0000   0.0000   8.1327   0.9022  ?   ?       ?      ? 
1 1 1  -24   28   19 f   3.6921   1.3364   13.258   12.691   13.258   12.691   0.0000   0.0000   3.6921   1.3364  ?   ?       ?      ? 
1 1 1  -24   28   20 o   12.931   0.7568  172.542   19.573  172.542   19.573   0.0000   0.0000   12.931   0.7568  ?   ?       ?      ? 
1 1 1  -24   28   21 o   10.802   0.8671  121.720   18.733  121.720   18.733   0.0000   0.0000   10.802   0.8671  ?   ?       ?      ? 
1 1 1  -24   28   22 o   16.822   0.5312  293.969   17.769  315.246   24.516  270.425   25.790   17.502   0.7004   16.141   0.7989 1.360546 1.062426 
1 1 1  -24   28   23 o   4.2016   1.0597   18.286   11.339   13.064   15.349   24.558   16.823   3.7734   1.4486   4.6298   1.5469 -0.8563530 2.119305 
1 1 1  -24   28   24 o   10.069   0.6950  108.007   13.990  111.290   20.140  104.946   19.448   10.215   0.9858   9.9231   0.9799 0.2917452 1.390015 
1 1 1  -24   28   25 o   11.872   0.6101  148.375   14.457  154.794   21.264  142.857   19.715   12.099   0.8788   11.646   0.8465 0.4530201 1.220118 
1 1 1  -24   28   26 o   3.8898   0.9654   11.224   10.861   31.292   16.075  -5.6275   14.731   5.0799   1.4872   2.6997   1.2314 2.380202 1.930805 
1 1 1  -24   28   27 o   11.734   0.6073  146.859   14.175  163.147   20.014  130.466   20.079   12.432   0.8050   11.037   0.9096 1.394937 1.214683 
1 1 1  -24   28   28 o   3.8539   1.0060   14.697   10.876   25.205   15.580   4.7086   15.190   4.5338   1.4875   3.1741   1.3546 1.359669 2.011909 
1 1 1  -24   29    1 f   11.716   0.7183  143.883   16.603  168.842   23.370  118.448   23.592   12.794   0.9134   10.639   1.1088 2.154852 1.436511 
1 1 1  -24   29    2 o   4.5896   1.1031   19.778   12.012   12.572   15.134   32.046   19.747   3.8271   1.4457   5.3520   1.6664 -1.524909 2.206119 
1 1 1  -24   29    3 o   9.7692   0.7428   98.253   14.256   93.646   18.334  105.298   22.673   9.5136   0.9636   10.025   1.1309 -0.5113525 1.485698 
1 1 1  -24   29    4 o   15.894   0.5991  259.557   19.021  274.530   26.940  244.674   26.860   16.363   0.8232   15.425   0.8706 0.9379301 1.198178 
1 1 1  -24   29    5 o   6.0537   1.1108   41.262   13.551   38.085   18.501   44.938   19.904   5.8084   1.5597   6.2990   1.5821 -0.4905987 2.221654 
1 1 1  -24   29    6 o   15.822   0.5597  256.108   17.705  261.708   25.399  250.815   24.693   15.989   0.7943   15.655   0.7887 0.3337116 1.119327 
1 1 1  -24   29    7 o   10.512   0.6761  114.349   14.215  114.474   20.064  114.222   20.141   10.519   0.9537   10.506   0.9586 0.1338387E-01 1.352185 
1 1 1  -24   29    8 o   11.243   0.6420  130.421   14.432  130.692   20.685  130.163   20.145   11.250   0.9193   11.236   0.8964 0.1407146E-01 1.284014 
1 1 1  -24   29    9 o   11.371   0.6349  133.453   14.427  130.955   20.683  135.819   20.134   11.259   0.9185   11.482   0.8767 -0.2235537 1.269788 
1 1 1  -24   29   10 o   4.5702   1.1551   21.217   13.360   20.764   18.883   21.672   18.904   4.5398   1.6320   4.6005   1.6351 -0.6072998E-01 2.310149 
1 1 1  -24   29   11 o   6.4309   1.0951   47.104   13.953   42.330   19.866   51.751   19.601   6.0796   1.6088   6.7822   1.4861 -0.7025838 2.190125 
1 1 1  -24   29   12 o   8.4754   0.8927   77.776   14.277  103.151   20.809   55.211   19.624   9.9284   1.0479   7.0224   1.4454 2.906028 1.785315 
1 1 1  -24   29   13 o   6.1864   1.1788   42.953   14.444   38.734   17.975   50.640   24.265   5.8263   1.5248   6.5465   1.7982 -0.7202229 2.357640 
1 1 1  -24   29   14 o   4.3621   1.0889   19.609   12.407   26.748   15.755   7.9513   20.132   4.8803   1.4830   3.8438   1.5948 1.036562 2.177781 
1 1 1  -24   29   15 o   10.277   0.8048  110.072   16.341   90.136   21.570  136.923   25.033   9.1871   1.1740   11.367   1.1012 -2.179592 1.609584 
1 1 1  -24   29   16 o   12.156   0.9603  155.011   23.346  155.011   23.346   0.0000   0.0000   12.156   0.9603  ?   ?       ?      ? 
1 1 1  -24   29   17 f   3.8843   1.1162   10.171   11.026   8.9962   12.178   15.511   25.967   3.3237   1.2864   4.4449   1.8244 -1.121168 2.232321 
1 1 1  -24   29   18 o   4.2800   1.0308   21.323   11.168   27.769   12.330  -8.1271   26.354   4.9618   1.2446   3.5982   1.6435 1.363624 2.061560 
1 1 1  -24   29   19 o   6.6804   1.1042   47.098   12.341   42.818   13.841   63.702   27.261   6.2247   1.1543   7.1361   1.8828 -0.9114599 2.208445 
1 1 1  -24   29   20 o   4.1197   1.1501   9.9436   12.475   3.3786   14.345   30.323   25.274   3.1261   1.3247   5.1134   1.8806 -1.987250 2.300291 
1 1 1  -24   29   21 o   5.9504   1.2071   39.705   13.596   35.143   15.676   53.556   27.315   5.4777   1.4193   6.4231   1.9529 -0.9453936 2.414187 
1 1 1  -24   29   22 o   3.1863   0.9820   3.8686   9.9768   6.8353   10.880 -11.8090   25.011   3.0326   1.2033   3.3399   1.5523 -0.3072741 1.964046 
1 1 1  -24   29   23 o   3.3027   1.0499  -1.6650   13.722  -1.7915   16.753  -1.4070   23.919   3.0420   1.3566   3.5634   1.6027 -0.5214329 2.099776 
1 1 1  -24   29   24 o   7.7124   1.1202   76.560   15.412   83.021   18.373   61.214   28.314   8.7368   1.0515   6.6880   1.9782 2.048755 2.240305 
1 1 1  -24   29   25 o   7.0786   1.1559   63.688   15.529   65.525   18.807   59.750   27.530   7.6072   1.2361   6.5501   1.9537 1.057096 2.311897 
1 1 1  -24   29   26 o   5.7221   1.1542   44.204   13.760   48.025   16.308   34.761   25.637   6.3560   1.3258   5.0882   1.8898 1.267825 2.308489 
1 1 1  -24   30    1 o   4.1817   1.1047   15.822   12.584   10.002   17.290   22.379   18.351   3.7673   1.5096   4.5960   1.6132 -0.8286974 2.209340 
1 1 1  -24   30    2 o   6.9151   0.9507   52.621   12.667   53.097   16.499   51.938   19.767   7.0712   1.1666   6.7590   1.5013 0.3122134 1.901320 
1 1 1  -24   30    3 o   6.8012   0.9512   50.701   12.325   47.145   16.008   55.878   19.313   6.5404   1.2696   7.0620   1.4167 -0.5216789 1.902343 
1 1 1  -24   30    4 f   13.758   0.6234  196.523   17.090  211.427   23.900  180.930   24.447   14.317   0.8347   13.198   0.9262 1.119186 1.246766 
1 1 1  -24   30    5 o   9.5970   0.7119   95.592   13.609  107.644   20.231   85.631   18.393   10.150   0.9966   9.0445   1.0168 1.104976 1.423782 
1 1 1  -24   30    6 f   6.2315   0.9642   42.848   12.048   57.136   17.489   29.944   16.620   7.3241   1.1939   5.1388   1.5144 2.185297 1.928411 
1 1 1  -24   30    7 o   6.9354   0.9069   53.019   12.113   53.909   17.378   52.177   16.892   6.9894   1.2907   6.8814   1.2743 0.1080275 1.813783 
1 1 1  -24   30    8 o   8.5002   0.8864   79.693   14.168   84.668   18.282   72.211   22.419   8.9840   1.0175   8.0165   1.4518 0.9674807 1.772821 
1 1 1  -24   30    9 o   5.0710   1.1499   27.490   12.307   24.555   14.608   34.670   22.847   4.6828   1.4291   5.4592   1.8019 -0.7763815 2.299821 
1 1 1  -24   30   10 f   6.3875   1.1229   50.550   14.996   62.074   18.733   29.989   25.022   7.5908   1.2339   5.1841   1.8765 2.406625 2.245872 
1 1 1  -24   30   11 f   6.6624   1.1752   49.896   15.168   41.640   18.886   64.901   25.461   5.9678   1.5635   7.3571   1.7549 -1.389285 2.350404 
1 1 1  -24   30   12 o   7.8965   0.9134   69.276   13.823   84.709   19.716   54.356   19.385   8.9089   1.1065   6.8840   1.4536 2.024942 1.826796 
1 1 1  -24   30   13 o   11.546   0.6887  143.573   15.449  122.605   23.644  159.192   20.407   10.710   1.1038   12.382   0.8241 -1.671562 1.377469 
1 1 1  -24   30   14 o   6.4953   0.9662   48.218   12.398   35.930   17.726   59.985   17.346   5.5291   1.5438   7.4614   1.1624 -1.932333 1.932496 
1 1 1  -24   30   15 o   14.222   0.7851  210.661   21.373  196.315   26.294  238.597   36.692   13.647   0.9634   14.797   1.2398 -1.150684 1.570123 
1 1 1  -24   30   16 o   10.351   1.0011  128.662   16.266  136.857   18.780  104.059   32.541   11.471   0.8186   9.2307   1.8273 2.240113 2.002293 
1 1 1  -24   30   17 o   6.8014   1.1448   46.964   13.846   36.802   15.927   78.403   28.015   5.6236   1.4168   7.9792   1.7985 -2.355570 2.289513 
1 1 1  -24   30   18 o   8.9497   0.9186   79.296   14.678   68.625   16.867  112.584   29.792   7.9977   1.0545   9.9016   1.5044 -1.903872 1.837153 
1 1 1  -24   30   19 o   7.4156   1.0612   59.010   13.739   51.585   15.925   80.616   27.167   6.7610   1.2227   8.0703   1.7347 -1.309294 2.122360 
1 1 1  -24   30   20 o   3.8935   1.0376   15.345   10.974   14.373   14.860   16.511   16.275   3.7940   1.4328   3.9930   1.5012 -0.1989930 2.075205 
1 1 1  -24   30   21 o   9.2776   0.6477   91.376   11.832   90.022   15.411   93.319   18.466   9.2427   0.8337   9.3125   0.9914 -0.6981087E-01 1.295376 
1 1 1  -24   30   22 o   7.1631   0.7986   54.059   10.879   41.462   13.718   75.410   17.860   6.0278   1.1802   8.2985   1.0761 -2.270702 1.597134 
1 1 1  -24   30   23 o   3.6607   1.0216   12.553   11.109   15.376   15.432   9.5168   16.003   3.8276   1.4565   3.4939   1.4329 0.3336821 2.043220 
1 1 1  -24   30   24 o   10.880   0.6689  128.254   14.534  124.419   20.875  131.863   20.248   10.695   0.9759   11.064   0.9150 -0.3694162 1.337763 
1 1 1  -24   31    1 o   10.640   0.6752  119.724   14.284  127.735   19.669  110.785   20.777   11.054   0.8897   10.227   1.0158 0.8267269 1.350334 
1 1 1  -24   31    2 o   2.6776   0.8627  -7.4915   10.442  -0.2237   13.215 -19.5708   17.037   2.8426   1.2385   2.5126   1.2013 0.3299892 1.725428 
1 1 1  -24   31    3 o   7.8192   0.8804   65.113   12.918   42.701   16.872   96.856   20.080   6.0939   1.4120   9.5444   1.0519 -3.450587 1.760769 
1 1 1  -24   31    4 o   7.1331   0.9224   55.958   12.793   68.214   19.039   45.870   17.273   7.9397   1.1990   6.3265   1.4020 1.613122 1.844738 
1 1 1  -24   31    5 o   4.2917   0.9949   11.752   12.240 -11.2974   16.406   40.691   18.383   2.7011   1.2560   5.8823   1.5433 -3.181246 1.989779 
1 1 1  -24   31    6 o   4.6884   1.1074   24.893   12.274   27.980   16.912   21.457   17.842   4.9196   1.5439   4.4572   1.5880 0.4623909 2.214806 
1 1 1  -24   31    7 o   5.1438   1.0267   30.845   12.820   49.076   17.057   7.1741   19.436   6.5806   1.3415   3.7070   1.5548 2.873603 2.053492 
1 1 1  -24   31    8 o   11.194   0.6419  131.319   14.269  131.659   19.120  130.891   21.438   11.241   0.8504   11.146   0.9617 0.9506035E-01 1.283737 
1 1 1  -24   31    9 o   6.3136   1.0827   46.710   13.542   50.909   19.538   42.830   18.785   6.6019   1.5123   6.0253   1.5500 0.5765867 2.165495 
1 1 1  -24   31   10 o   11.068   0.7267  131.126   15.869  122.487   23.949  137.889   21.189   10.678   1.1214   11.457   0.9247 -0.7789288 1.453486 
1 1 1  -24   31   11 o   12.490   0.7411  167.177   17.831  162.413   29.089  170.044   22.568   12.236   1.1886   12.744   0.8854 -0.5076714 1.482183 
1 1 1  -24   31   12 o   6.4885   1.0567   55.272   14.220   24.832   23.973   71.796   17.663   4.7908   1.8172   8.1863   1.0788 -3.395510 2.113335 
1 1 1  -24   31   13 f   10.595   0.7424  116.120   15.326  137.925   25.353  103.563   19.239   11.304   1.1214   9.8854   0.9731 1.418567 1.484763 
1 1 1  -24   31   14 o   5.4062   1.2475   37.046   16.574   47.347   20.745   18.868   27.558   6.2349   1.6412   4.5774   1.8792 1.657523 2.494961 
1 1 1  -24   31   15 o   13.927   0.8804  215.168   24.237  218.098   32.173  211.323   36.855   14.149   1.1370   13.705   1.3446 0.4440317 1.760862 
1 1 1  -24   31   16 o   5.5435   1.3239   39.669   17.441   41.968   22.835   36.450   27.020   5.7330   1.7931   5.3540   1.9482 0.3789959 2.647772 
1 1 1  -24   31   17 o   4.5504   1.2616   22.444   16.861   26.849   21.640   15.638   26.898   4.7575   1.7416   4.3432   1.8257 0.4142575 2.523157 
1 1 1  -24   31   18 o   4.3837   1.2315   16.131   16.940   0.9005   22.935   34.414   25.128   3.5726   1.5907   5.1948   1.8805 -1.622270 2.463075 
1 1 1  -24   31   19 f   7.3908   1.2568   71.419   18.312   76.033   24.190   65.227   28.024   7.8620   1.5930   6.9196   1.9444 0.9424772 2.513618 
1 1 1  -24   31   20 o   6.0629   0.9194   46.010   11.015   58.814   14.426   28.110   17.057   7.3649   0.9794   4.7608   1.5562 2.604116 1.838732 
1 1 1  -24   31   21 o   16.412   0.5175  282.764   16.861  284.259   22.585  280.880   25.343   16.509   0.6840   16.314   0.7767 0.1952972 1.034973 
1 1 1  -24   32    1 o   7.5446   0.8611   61.568   12.850   56.234   16.740   69.221   20.051   7.1814   1.1655   7.9078   1.2678 -0.7264223 1.722104 
1 1 1  -24   32    2 o   8.4415   0.7870   75.370   13.133   62.961   17.231   92.573   20.287   7.6205   1.1305   9.2626   1.0951 -1.642121 1.573968 
1 1 1  -24   32    3 o   5.3000   0.9653   32.529   11.774   10.326   16.825   53.836   16.482   3.6765   1.4835   6.9235   1.2356 -3.247054 1.930658 
1 1 1  -24   32    4 o   12.775   0.6123  173.373   15.367  156.017   23.226  186.887   20.494   12.132   0.9572   13.417   0.7637 -1.284670 1.224536 
1 1 1  -24   32    5 o   9.0672   0.7272   88.452   13.066   82.535   19.365   93.398   17.703   8.7398   1.1078   9.3945   0.9422 -0.6546736 1.454330 
1 1 1  -24   32    6 o   10.964   0.6506  127.552   14.178  118.652   20.705  135.408   19.454   10.563   0.9801   11.365   0.8559 -0.8020439 1.301213 
1 1 1  -24   32    7 o   11.075   0.6589  130.074   14.555  137.332   20.307  122.408   20.871   11.421   0.8890   10.729   0.9726 0.6913214 1.317713 
1 1 1  -24   32    8 f   5.9039   1.2152   41.152   14.700   53.071   24.922   34.792   18.203   6.4446   1.8416   5.3632   1.5861 1.081343 2.430459 
1 1 1  -24   32    9 o   10.292   0.8386  114.793   16.680  122.501   27.626  110.371   20.925   10.449   1.3219   10.136   1.0322 0.3135138 1.677199 
1 1 1  -24   32   10 o   5.1391   1.1076   24.226   14.013   59.266   22.966   3.4436   17.687   6.9218   1.6767   3.3565   1.4476 3.565300 2.215122 
1 1 1  -24   32   11 o   8.4073   0.9145   77.080   14.919   89.123   24.844   70.287   18.658   8.8207   1.4083   7.9939   1.1670 0.8267288 1.828974 
1 1 1  -24   32   12 o   3.8401   1.4533   14.808   15.310   0.0000   0.0000   14.808   15.310  ?   ?    3.8401   1.4533      ?      ? 
1 1 1  -24   32   13 f   8.7954   1.0183   83.496   17.912   0.0000   0.0000   83.496   17.912  ?   ?    8.7954   1.0183      ?      ? 
1 1 1  -24   32   14 o   6.4987   1.3615   56.204   18.913   49.542   25.367   64.543   28.381   6.0964   1.8871   6.9011   1.9629 -0.8047366 2.722910 
1 1 1  -24   32   15 o   9.1918   1.1120  103.011   19.584  110.127   26.174   93.961   29.517   9.8091   1.3342   8.5746   1.7795 1.234471 2.224092 
1 1 1  -24   32   16 o   3.8302   1.1637   8.8703   15.875   7.2995   20.882   11.021   24.436   3.6678   1.5774   3.9927   1.7114 -0.3248873 2.327484 
1 1 1  -24   32   17 o   5.6443   1.1723   35.583   16.717   5.9391   22.095   75.267   25.565   3.6567   1.5971   7.6319   1.7165 -3.975250 2.344583 
1 1 1  -24   32   18 o   7.0446   1.2831   66.788   18.076   67.031   23.745   66.453   27.876   7.2082   1.6784   6.8810   1.9412 0.3272181 2.566233 
1 1 1  -24   33    1 o   4.2658   1.1049   19.259   12.824   29.345   18.362   9.6559   17.917   4.8870   1.6155   3.6447   1.5077 1.242239 2.209740 
1 1 1  -24   33    2 o   9.6430   0.7303  100.437   14.057  109.218   20.554   92.721   19.267   10.045   1.0231   9.2415   1.0424 0.8030319 1.460642 
1 1 1  -24   33    3 o   8.7398   0.7675   82.234   13.318   95.910   20.272   71.849   17.665   9.3725   1.0814   8.1070   1.0895 1.265493 1.535064 
1 1 1  -24   33    4 o   6.3730   0.8928   53.224   11.993   12.966   18.166   84.327   15.968   3.8395   1.5442   8.9066   0.8964 -5.067060 1.785522 
1 1 1  -24   33    5 o   4.0266   1.0012   13.481   10.936   32.293   17.089   0.4372   14.231   5.1331   1.5411   2.9201   1.2784 2.212987 2.002349 
1 1 1  -24   33    6 f   2.6580   0.8584  -9.6562   10.724 -22.6958   15.422   2.5536   14.923   2.2347   1.0865   3.0813   1.3293 -0.8466609 1.716879 
1 1 1  -24   33    7 o   3.5909   1.0475   7.4139   13.273 -14.7544   23.176   18.233   16.191   3.0988   1.4577   4.0830   1.5047 -0.9841516 2.094944 
1 1 1  -24   33    8 o   6.9162   1.1100   60.129   14.827   51.700   24.932   64.742   18.442   6.2255   1.8597   7.6070   1.2122 -1.381424 2.219931 
1 1 1  -24   33    9 o   8.9815   0.8776   87.265   15.371  108.408   25.433   75.099   19.293   9.7512   1.3041   8.2118   1.1747 1.539423 1.755146 
1 1 1  -24   33   10 o   6.8656   1.0825   58.114   14.156   56.723   23.054   58.956   17.936   6.6221   1.7239   7.1090   1.3098 -0.4868784 2.164992 
1 1 1  -24   33   11 o   7.3438   1.1316   59.955   16.620   0.0000   0.0000   59.955   16.620  ?   ?    7.3438   1.1316      ?      ? 
1 1 1  -24   33   12 f   4.8394   1.4765   28.903   15.594   0.0000   0.0000   28.903   15.594  ?   ?    4.8394   1.4765      ?      ? 
1 1 1  -24   33   13 o   6.4456   1.9699   59.162   27.741   0.0000   0.0000   59.162   27.741  ?   ?    6.4456   1.9699      ?      ? 
1 1 1  -23    0    1 o   5.7050   1.2799   44.077   17.268   7.2757   25.667   74.506   23.339   3.2226   1.9978   8.1874   1.6003 -0.000000 0.000000 
1 1 1  -23    0    2 o   29.976   0.7746  906.756   46.170  853.761   66.378  956.428   64.263   29.113   1.1440   30.839   1.0446 -0.000000 0.000000 
1 1 1  -23    0    3 o   27.318   0.7459  751.288   40.589  751.838   58.499  750.778   56.362   27.325   1.0742   27.312   1.0352 -0.000000 0.000000 
1 1 1  -23    0    4 o   12.047   0.9151  152.996   20.891  130.945   30.822  171.737   28.415   11.148   1.4501   12.947   1.1165 -0.000000 0.000000 
1 1 1  -23    0    5 o   18.436   0.7547  345.603   27.451  327.039   40.350  361.599   37.455   17.954   1.1340   18.918   0.9962 -0.000000 0.000000 
1 1 1  -23    0    6 o   24.870   0.7303  623.759   36.132  608.021   52.092  638.351   50.160   24.560   1.0650   25.180   0.9996 -0.000000 0.000000 
1 1 1  -23    0    7 o   54.551   1.0068  2996.97  109.581  2903.38  156.412  3087.19  153.569   53.704   1.4587   55.399   1.3880 -0.000000 0.000000 
1 1 1  -23    0    8 o   62.357   1.1026  3916.01  137.295  3908.68  195.845  3923.10  192.526   62.295   1.5742   62.418   1.5444 -0.000000 0.000000 
1 1 1  -23    0    9 o   11.529   0.9262  138.475   20.171  138.349   31.855  138.560   26.061   11.471   1.4518   11.587   1.1506 -0.000000 0.000000 
1 1 1  -23    0   10 o   8.4359   1.2125   76.323   17.695  101.080   28.769   61.256   22.443   9.6429   1.6321   7.2288   1.7936 -0.000000 0.000000 
1 1 1  -23    0   11 o   39.593   0.8253  1575.13   65.181  1623.12   94.258  1531.14   90.233   40.170   1.1755   39.016   1.1587 -0.000000 0.000000 
1 1 1  -23    0   12 o   10.887   0.9212  119.342   18.872  151.091   30.511   99.669   24.018   12.061   1.3034   9.7126   1.3021 -0.000000 0.000000 
1 1 1  -23    0   13 o   42.648   0.8550  1834.17   72.634  1745.54  104.453  1917.15  101.069   41.635   1.2570   43.660   1.1593 -0.000000 0.000000 
1 1 1  -23    0   14 o   12.597   0.7881  165.802   19.045  141.972   28.335  185.439   25.721   11.696   1.2470   13.498   0.9641 -0.000000 0.000000 
1 1 1  -23    0   15 o   27.662   0.7011  770.070   38.601  774.936   56.430  765.791   52.919   27.739   1.0203   27.585   0.9619 -0.000000 0.000000 
1 1 1  -23    0   16 o   26.281   0.6925  696.235   36.198  686.141   52.804  705.184   49.719   26.093   1.0153   26.469   0.9419 -0.000000 0.000000 
1 1 1  -23    0   17 o   23.524   0.6716  556.432   31.433  580.018   46.065  535.883   42.998   23.989   0.9637   23.059   0.9358 -0.000000 0.000000 
1 1 1  -23    0   18 o   13.786   0.6982  192.252   18.954  209.909   28.308  177.905   25.517   14.362   0.9965   13.210   0.9782 -0.000000 0.000000 
1 1 1  -23    0   19 o   15.282   0.6821  237.939   20.509  228.170   30.465  246.036   27.734   14.975   1.0283   15.589   0.8964 -0.000000 0.000000 
1 1 1  -23    0   20 o   13.426   0.7088  185.488   18.558  170.702   27.690  197.545   25.005   12.903   1.0909   13.948   0.9051 -0.000000 0.000000 
1 1 1  -23    0   21 o   28.995   0.6969  847.278   40.228  838.575   58.613  855.028   55.313   28.846   1.0188   29.143   0.9513 -0.000000 0.000000 
1 1 1  -23    0   22 o   2.8302   1.1392   3.5866   11.360   21.605   17.422  -9.7410   14.984   3.8049   1.8912   1.8556   1.2705 -0.000000 0.000000 
1 1 1  -23    0   23 o   3.9706   1.3352   23.363   12.496   17.635   18.359   28.308   17.058   3.4972   1.8871   4.4440   1.8894 -0.000000 0.000000 
1 1 1  -23    0   24 o   7.1121   1.1024   58.706   13.463   51.710   20.351   64.151   17.953   6.5312   1.8015   7.6931   1.2712 -0.000000 0.000000 
1 1 1  -23    0   25 o   21.459   0.6478  464.594   27.613  468.477   40.616  461.256   37.653   21.535   0.9472   21.382   0.8839 -0.000000 0.000000 
1 1 1  -23    0   26 o   21.533   0.6476  468.454   27.739  460.988   40.040  475.345   38.464   21.361   0.9414   21.705   0.8895 -0.000000 0.000000 
1 1 1  -23    0   27 o   10.181   0.8050  107.183   15.386  137.978   22.984   82.177   20.711   11.586   1.0095   8.7761   1.2542 -0.000000 0.000000 
1 1 1  -23    0   28 o   9.7890   0.8081   99.911   15.221  106.438   22.481   94.385   20.683   10.090   1.1529   9.4875   1.1327 -0.000000 0.000000 
1 1 1  -23    0   29 o   31.758   0.7202  1019.55   45.539  972.261   65.474  1063.86   63.382   31.030   1.0578   32.486   0.9775 -0.000000 0.000000 
1 1 1  -23    0   30 o   10.184   0.8273  108.591   16.100  124.569   23.172   93.678   22.386   10.969   1.0803   9.3993   1.2532 -0.000000 0.000000 
1 1 1  -23    0   31 o   12.099   1.0346  150.526   24.616   0.0000   0.0000  150.526   24.616   12.099   1.0346   12.099   1.0346 -0.000000 0.000000 
1 1 1  -23    0   32 o   4.4640   1.9785   29.278   18.634   0.0000   0.0000   29.278   18.634   4.4640   1.9785   4.4640   1.9785 -0.000000 0.000000 
1 1 1  -23    0   33 o   19.706   0.9247  393.222   36.262   0.0000   0.0000  393.222   36.262   19.706   0.9247   19.706   0.9247 -0.000000 0.000000 
1 1 1  -23    0   34 o   4.6529   2.0336   31.791   19.697   0.0000   0.0000   31.791   19.697   4.6529   2.0336   4.6529   2.0336 -0.000000 0.000000 
1 1 1  -23    0   35 o   19.934   0.9455  402.987   37.502  402.987   37.502   0.0000   0.0000   19.934   0.9455   19.934   0.9455 -0.000000 0.000000 
1 1 1  -23    0   36 o   11.503   1.0940  137.286   24.647  137.286   24.647   0.0000   0.0000   11.503   1.0940   11.503   1.0940 -0.000000 0.000000 
1 1 1  -23    0   37 f   20.599   0.9452  431.103   38.754  431.103   38.754   0.0000   0.0000   20.599   0.9452   20.599   0.9452 -0.000000 0.000000 
1 1 1  -23    0   38 o   18.310   0.9496  341.633   34.562  341.633   34.562   0.0000   0.0000   18.310   0.9496   18.310   0.9496 -0.000000 0.000000 
1 1 1  -23    0   39 o   7.1217   1.2137   60.077   14.937   58.140   20.176   62.426   22.220   7.0197   1.6546   7.2236   1.7762 -0.000000 0.000000 
1 1 1  -23    0   40 o   3.2886   1.2823   12.717   13.056   2.3055   17.346   26.324   19.831   2.4728   1.5783   4.1043   2.0215 -0.000000 0.000000 
1 1 1  -23    0   41 o   11.508   0.8005  139.567   17.852  144.747   24.230  133.416   26.403   11.788   1.0467   11.228   1.2115 -0.000000 0.000000 
1 1 1  -23    0   42 o   8.8030   0.9563   84.708   15.592   80.080   20.932   90.476   23.369   8.5374   1.3198   9.0686   1.3842 -0.000000 0.000000 
1 1 1  -23    0   43 o   12.978   0.7468  174.902   18.986  153.417   25.839  200.115   27.991   12.083   1.0896   13.873   1.0216 -0.000000 0.000000 
1 1 1  -23    0   44 o   16.677   0.7075  288.651   23.312  286.200   31.565  291.592   34.576   16.625   0.9566   16.729   1.0427 -0.000000 0.000000 
1 1 1  -23    0   45 o   17.157   0.6960  304.660   23.628  274.852   32.355  338.724   34.587   16.239   1.0050   18.074   0.9630 -0.000000 0.000000 
1 1 1  -23    0   46 o   2.2292   1.0450  -1.7648   12.091  -1.7190   15.720  -1.8313   18.922   2.1316   1.4105   2.3268   1.5423 -0.000000 0.000000 
1 1 1  -23    0   47 o   8.1985   1.0881   79.750   15.797   84.583   21.520   74.103   23.262   8.6307   1.3437   7.7663   1.7119 -0.000000 0.000000 
1 1 1  -23    1    1 f   27.826   0.5348  776.158   29.762  777.836   42.041  774.472   42.139   27.857   0.7546   27.796   0.7580 0.6060410E-01 1.069571 
1 1 1  -23    1    2 o   33.577   0.5596  1130.45   37.564  1092.21   52.974  1169.13   53.274   33.005   0.8025   34.150   0.7800 -1.144867 1.119132 
1 1 1  -23    1    3 o   18.318   0.5316  336.326   19.476  333.493   27.504  339.174   27.583   18.240   0.7539   18.395   0.7497 -0.1549225 1.063246 
1 1 1  -23    1    4 o   32.397   0.5502  1052.25   35.649  1039.79   50.454  1064.67   50.376   32.205   0.7833   32.589   0.7729 -0.3841896 1.100438 
1 1 1  -23    1    5 o   38.027   0.5814  1450.13   44.221  1438.45   62.515  1461.83   62.559   37.874   0.8253   38.181   0.8192 -0.3074036 1.162889 
1 1 1  -23    1    6 o   35.595   0.5644  1270.52   40.158  1219.26   56.596  1322.50   56.991   34.870   0.8115   36.320   0.7846 -1.449604 1.128773 
1 1 1  -23    1    7 o   54.845   0.7104  3020.80   77.928  3029.34  110.219  3012.26  110.196   54.923   1.0034   54.767   1.0060 0.1555901 1.420890 
1 1 1  -23    1    8 o   21.548   0.5173  465.522   22.287  478.823   31.469  452.138   31.567   21.858   0.7199   21.238   0.7432 0.6193619 1.034651 
1 1 1  -23    1    9 f   12.458   0.5842  155.744   14.546  152.849   20.828  158.501   20.325   12.344   0.8437   12.571   0.8084 -0.2277689 1.168435 
1 1 1  -23    1   10 o   29.469   0.5220  870.612   30.768  877.082   43.587  864.186   43.438   29.579   0.7368   29.360   0.7397 0.2185383 1.044073 
1 1 1  -23    1   11 o   49.407   0.6575  2451.35   64.964  2421.13   91.863  2481.59   91.884   49.101   0.9354   49.713   0.9241 -0.6118240 1.314946 
1 1 1  -23    1   12 f   41.202   0.5916  1704.30   48.714  1628.97   68.787  1780.10   68.998   40.285   0.8538   42.119   0.8191 -1.833534 1.183129 
1 1 1  -23    1   13 o   45.609   0.6215  2089.01   56.689  2052.21   80.086  2125.97   80.255   45.205   0.8858   46.013   0.8721 -0.8081665 1.243052 
1 1 1  -23    1   14 o   40.445   0.5784  1642.09   46.790  1634.61   66.122  1649.59   66.219   40.353   0.8193   40.538   0.8168 -0.1849709 1.156862 
1 1 1  -23    1   15 o   36.172   0.5456  1313.30   39.458  1348.02   55.786  1278.54   55.818   36.652   0.7610   35.692   0.7819 0.9605141 1.091146 
1 1 1  -23    1   16 o   2.6270   0.8213  -3.8503   8.4982  -3.2885   11.929  -4.4292   12.109   2.6448   1.1638   2.6092   1.1592 0.3553510E-01 1.642608 
1 1 1  -23    1   17 o   33.229   0.5195  1108.12   34.524  1091.74   48.767  1124.58   48.883   32.982   0.7393   33.475   0.7301 -0.4938278 1.039067 
1 1 1  -23    1   18 o   13.817   0.4864  191.628   13.432  199.136   18.953  184.052   19.038   14.090   0.6726   13.544   0.7028 0.5460386 0.9727633 
1 1 1  -23    1   19 o   13.668   0.4829  187.431   13.196  192.663   18.651  182.186   18.674   13.860   0.6728   13.476   0.6928 0.3833418 0.9657732 
1 1 1  -23    1   20 o   9.7128   0.5553   95.048   10.725   82.859   15.109  107.425   15.225   9.0807   0.8319   10.345   0.7359 -1.264333 1.110695 
1 1 1  -23    1   21 o   6.1299   0.7831   40.122   9.1015   56.061   12.842   24.037   12.901   7.4658   0.8601   4.7939   1.3088 2.671881 1.566108 
1 1 1  -23    1   22 o   17.060   0.4554  292.200   15.530  283.114   22.040  301.159   21.886   16.796   0.6561   17.325   0.6316 -0.5292892 0.9107382 
1 1 1  -23    1   23 o   26.418   0.4731  700.521   24.987  726.384   35.389  674.811   35.284   26.906   0.6576   25.930   0.6804 0.9758263 0.9462599 
1 1 1  -23    1   24 o   15.294   0.4563  234.769   13.954  238.572   19.606  230.865   19.864   15.420   0.6357   15.168   0.6548 0.2526445 0.9126411 
1 1 1  -23    1   25 o   9.6296   0.5443   93.125   10.475   89.259   14.480   97.370   15.172   9.4203   0.7686   9.8389   0.7710 -0.4185581 1.088663 
1 1 1  -23    1   26 o   6.0089   0.7806   39.470   8.9421   17.393   12.593   61.926   12.700   4.1746   1.3348   7.8431   0.8096 -3.668547 1.561160 
1 1 1  -23    1   27 o   3.4125   0.8903   8.1273   8.4585   15.129   11.874   0.9135   12.053   3.9393   1.2989   2.8858   1.2181 1.053422 1.780687 
1 1 1  -23    1   28 o   27.861   0.4812  780.191   26.811  769.546   37.846  790.914   37.986   27.670   0.6839   28.052   0.6771 -0.3829384 0.9623523 
1 1 1  -23    1   29 o   21.211   0.4580  452.019   19.429  454.532   27.548  449.532   27.405   21.269   0.6476   21.152   0.6478 0.1173420 0.9159956 
1 1 1  -23    1   30 o   24.352   0.4684  596.067   22.812  599.297   32.216  592.818   32.307   24.419   0.6597   24.285   0.6652 0.1333885 0.9367979 
1 1 1  -23    1   31 o   23.402   0.5672  554.395   25.136  544.650   42.924  559.480   31.009   23.214   0.9245   23.590   0.6573 -0.3757610 1.134357 
1 1 1  -23    1   32 o   14.877   0.6620  223.825   19.676  238.358   28.127  209.897   27.535   15.354   0.9160   14.401   0.9560 0.9528694 1.324009 
1 1 1  -23    1   33 o   18.096   0.6570  332.253   23.709  359.877   33.436  304.317   33.623   18.865   0.8862   17.328   0.9702 1.536356 1.314006 
1 1 1  -23    1   34 o   6.7011   1.0033   48.208   14.429   13.192   20.190   84.753   20.627   4.2869   1.6572   9.1153   1.1314 -4.828413 2.006609 
1 1 1  -23    1   35 o   13.218   0.7172  176.240   18.960  176.240   18.960   0.0000   0.0000   13.218   0.7172  ?   ?       ?      ? 
1 1 1  -23    1   36 o   19.943   0.6679  404.898   26.570  439.387   37.637  370.634   37.514   20.805   0.9045   19.082   0.9830 1.722618 1.335806 
1 1 1  -23    1   37 o   9.4631   0.8131   92.011   15.368   89.686   21.104   94.635   22.424   9.3406   1.1297   9.5855   1.1697 -0.2448959 1.626115 
1 1 1  -23    1   38 o   19.859   0.5907  410.431   21.945  373.531   37.537  429.591   27.048   19.101   0.9826   20.617   0.6560 -1.516760 1.181438 
1 1 1  -23    1   39 o   6.1180   0.8436   39.798   10.080   47.403   14.320   32.327   14.192   6.7821   1.0557   5.4540   1.3162 1.328127 1.687273 
1 1 1  -23    1   40 o   5.1534   0.9305   29.024   9.6898   24.373   13.631   33.775   13.777   4.7363   1.3646   5.5704   1.2654 -0.8340306 1.861006 
1 1 1  -23    1   41 o   6.9429   0.7404   50.093   10.256   46.058   14.473   54.163   14.535   6.6517   1.0879   7.2342   1.0046 -0.5825205 1.480789 
1 1 1  -23    1   42 o   7.8730   0.6715   64.193   10.572   62.627   14.911   65.775   14.990   7.7738   0.9591   7.9722   0.9402 -0.1983948 1.343019 
1 1 1  -23    1   43 o   2.8076   0.8526   0.0582   8.7327   4.2406   12.288  -4.2095   12.413   3.0326   1.2511   2.5826   1.1586 0.4500203 1.705152 
1 1 1  -23    1   44 o   3.9025   0.8846   14.229   9.0211   0.4229   12.774   27.964   12.741   2.8339   1.2262   4.9711   1.2753 -2.137279 1.769168 
1 1 1  -23    1   45 o   4.0239   0.9529   17.009   9.4702   24.684   13.324   9.1753   13.462   4.6412   1.3526   3.4067   1.3427 1.234533 1.905844 
1 1 1  -23    1   46 o   4.8278   0.8234   24.056   9.6522   48.530   14.147   2.7419   13.202   6.6950   1.0566   2.9607   1.2632 3.734321 1.646821 
1 1 1  -23    1   47 o   3.5981   0.9528   13.166   9.2459   13.379   12.719   12.928   13.464   3.5991   1.3322   3.5970   1.3625 0.2026796E-02 1.905559 
1 1 1  -23    2    1 o   23.143   0.5247  536.992   24.279  549.990   34.242  523.851   34.430   23.425   0.7309   22.860   0.7530 0.5650177 1.049397 
1 1 1  -23    2    2 o   58.134   0.7458  3395.31   86.711  3395.52  122.560  3395.09  122.696   58.136   1.0541   58.132   1.0553 0.3936768E-02 1.491567 
1 1 1  -23    2    3 o   19.543   0.5214  382.889   20.374  376.948   28.957  388.715   28.673   19.393   0.7466   19.694   0.7279 -0.3014927 1.042742 
1 1 1  -23    2    4 o   41.893   0.6107  1760.48   51.166  1754.63   72.390  1766.31   72.329   41.823   0.8654   41.963   0.8618 -0.1395454 1.221353 
1 1 1  -23    2    5 o   35.928   0.5681  1294.30   40.824  1288.02   57.595  1300.65   57.875   35.841   0.8035   36.016   0.8035 -0.1752281 1.136282 
1 1 1  -23    2    6 o   29.360   0.5283  863.967   31.018  854.668   43.646  873.457   44.091   29.200   0.7473   29.520   0.7468 -0.3192749 1.056524 
1 1 1  -23    2    7 o   14.782   0.5448  219.037   16.105  222.013   22.971  216.161   22.586   14.881   0.7718   14.684   0.7691 0.1973171 1.089583 
1 1 1  -23    2    8 o   37.338   0.5726  1398.07   42.749  1360.34   60.204  1436.44   60.713   36.829   0.8173   37.847   0.8021 -1.018135 1.145157 
1 1 1  -23    2    9 o   21.771   0.5101  475.049   22.208  463.366   31.284  486.918   31.532   21.500   0.7275   22.041   0.7153 -0.5405178 1.020274 
1 1 1  -23    2   10 o   27.649   0.5149  766.788   28.453  734.813   40.313  798.529   40.165   27.072   0.7445   28.225   0.7115 -1.152487 1.029848 
1 1 1  -23    2   11 o   42.002   0.5999  1771.06   50.360  1688.79   71.068  1854.03   71.373   41.019   0.8663   42.986   0.8302 -1.966419 1.199855 
1 1 1  -23    2   12 o   16.518   0.5202  273.610   17.183  273.458   24.127  273.767   24.478   16.514   0.7305   16.522   0.7407 -0.8684158E-02 1.040363 
1 1 1  -23    2   13 o   28.935   0.5095  839.445   29.480  819.599   41.386  859.888   42.003   28.587   0.7238   29.282   0.7172 -0.6949749 1.018986 
1 1 1  -23    2   14 f   5.6900   0.8472   34.161   9.5967   47.861   13.524   20.266   13.620   6.8991   0.9801   4.4810   1.3821 2.418072 1.694356 
1 1 1  -23    2   15 o   24.111   0.4792  583.201   23.098  597.805   32.471  568.244   32.862   24.417   0.6649   23.804   0.6903 0.6138287 0.9584343 
1 1 1  -23    2   16 o   8.1347   0.6451   66.838   10.391   55.650   14.589   78.359   14.804   7.4371   0.9808   8.8323   0.8380 -1.395187 1.290112 
1 1 1  -23    2   17 o   10.546   0.5452  111.923   11.464  121.616   16.179  102.148   16.247   11.008   0.7349   10.085   0.8055 0.9231157 1.090357 
1 1 1  -23    2   18 o   18.153   0.4602  330.498   16.706  325.319   23.687  335.624   23.565   18.011   0.6576   18.295   0.6440 -0.2840977 0.9204374 
1 1 1  -23    2   19 o   10.940   0.5319  120.169   11.611  130.974   16.579  109.768   16.267   11.425   0.7256   10.456   0.7778 0.9683905 1.063735 
1 1 1  -23    2   20 o   9.3823   0.5708   88.492   10.648   76.318   14.831  101.441   15.296   8.7135   0.8511   10.051   0.7609 -1.337494 1.141613 
1 1 1  -23    2   21 o   22.535   0.4599  509.635   20.722  517.432   29.133  501.651   29.481   22.710   0.6414   22.359   0.6593 0.3510590 0.9198146 
1 1 1  -23    2   22 o   16.150   0.4597  261.917   14.838  270.681   20.887  252.987   21.083   16.424   0.6358   15.876   0.6640 0.5483379 0.9193411 
1 1 1  -23    2   23 o   11.414   0.4979  130.787   11.361  130.703   15.814  130.876   16.333   11.411   0.6929   11.417   0.7153 -0.6154060E-02 0.9958562 
1 1 1  -23    2   24 o   20.332   0.4533  414.819   18.433  411.781   26.091  417.846   26.046   20.257   0.6440   20.407   0.6382 -0.1492577 0.9066319 
1 1 1  -23    2   25 o   14.226   0.4675  203.444   13.283  214.304   18.740  192.478   18.831   14.609   0.6414   13.842   0.6802 0.7674236 0.9349111 
1 1 1  -23    2   26 o   2.8566   0.8379   1.8481   7.9342   4.6863   11.076  -1.1437   11.371   3.0271   1.2099   2.6860   1.1596 0.3411629 1.675846 
1 1 1  -23    2   27 o   16.639   0.4615  278.317   15.347  289.551   21.643  266.957   21.765   16.979   0.6373   16.300   0.6676 0.6793594 0.9230109 
1 1 1  -23    2   28 o   9.7278   0.5467   95.295   10.632   97.750   14.960   92.789   15.114   9.8556   0.7590   9.5999   0.7872 0.2556648 1.093489 
1 1 1  -23    2   29 f   17.973   0.4573  324.678   16.432  329.466   23.042  319.723   23.441   18.110   0.6362   17.837   0.6571 0.2725105 0.9145937 
1 1 1  -23    2   30 f   24.482   0.5690  606.673   26.423  595.086   44.966  612.785   32.656   24.273   0.9262   24.691   0.6613 -0.4184875 1.138082 
1 1 1  -23    2   31 o   19.166   0.5482  364.180   20.110  390.422   34.284  350.413   24.831   19.665   0.8717   18.667   0.6651 0.9975796 1.096467 
1 1 1  -23    2   32 o   28.824   0.6836  841.119   39.404  847.291   55.730  834.950   55.722   28.931   0.9632   28.716   0.9702 0.2140331 1.367112 
1 1 1  -23    2   33 o   24.802   0.6641  623.221   32.931  638.923   46.403  607.289   46.741   25.122   0.9236   24.482   0.9546 0.6400356 1.328244 
1 1 1  -23    2   34 o   8.2423   0.8780   68.757   14.473   68.757   14.473   0.0000   0.0000   8.2423   0.8780  ?   ?       ?      ? 
1 1 1  -23    2   35 o   28.976   0.6955  846.481   40.308  846.481   40.308   0.0000   0.0000   28.976   0.6955  ?   ?       ?      ? 
1 1 1  -23    2   36 o   8.1053   0.9419   68.884   14.898   63.482   21.101   74.255   21.036   7.7142   1.4200   8.4965   1.2380 -0.7822723 1.883830 
1 1 1  -23    2   37 o   11.070   0.7478  125.689   16.537  128.574   23.008  122.607   23.785   11.209   1.0263   10.930   1.0880 0.2786369 1.495692 
1 1 1  -23    2   38 o   14.987   0.6013  230.826   16.909  222.154   29.212  235.195   20.736   14.726   0.9919   15.249   0.6799 -0.5228233 1.202529 
1 1 1  -23    2   39 o   8.8209   0.7836   83.671   12.828   70.774   21.705   90.595   15.903   8.2163   1.3208   9.4256   0.8436 -1.209306 1.567248 
1 1 1  -23    2   40 o   9.5577   0.6036   93.955   11.438  107.837   16.174   80.070   16.176   10.284   0.7864   8.8314   0.9158 1.452613 1.207116 
1 1 1  -23    2   41 o   4.4314   0.9621   21.094   9.3711   23.110   13.285   19.097   13.221   4.6083   1.3528   4.2545   1.3685 0.3537979 1.924245 
1 1 1  -23    2   42 o   16.743   0.4838  285.603   16.195  275.085   22.829  296.259   22.978   16.428   0.6948   17.059   0.6735 -0.6302776 0.9676527 
1 1 1  -23    2   43 o   9.7972   0.5788   99.618   11.264  110.012   15.699   88.587   16.172   10.349   0.7585   9.2460   0.8745 1.102547 1.157651 
1 1 1  -23    2   44 o   3.3018   0.9155   8.4235   8.8173   7.5990   12.411   9.2638   12.529   3.2390   1.2852   3.3646   1.3041 -0.1255643 1.830936 
1 1 1  -23    2   45 o   13.024   0.5161  175.281   13.441  171.814   18.978  178.769   19.040   12.891   0.7361   13.156   0.7236 -0.2655945 1.032219 
1 1 1  -23    2   46 o   5.3594   0.9094   33.509   9.6693   37.758   13.486   29.015   13.871   5.7540   1.2102   4.9648   1.3578 0.7892704 1.818883 
1 1 1  -23    2   47 o   2.4091   0.8223 -14.2425   10.046 -23.3868   20.980 -11.5219   11.444   2.7038   1.3031   2.1143   1.0034 0.5895054 1.644683 
1 1 1  -23    3    1 o   12.708   0.5988  161.978   15.218  161.547   21.342  162.423   21.704   12.691   0.8409   12.725   0.8529 -0.3382111E-01 1.197667 
1 1 1  -23    3    2 f   4.7925   1.0613   22.799   11.394   18.809   16.016   26.887   16.211   4.4711   1.5093   5.1138   1.4924 -0.6426558 2.122582 
1 1 1  -23    3    3 o   46.560   0.6483  2175.64   60.372  2158.59   85.375  2192.69   85.381   46.377   0.9204   46.743   0.9133 -0.3661804 1.296664 
1 1 1  -23    3    4 o   16.155   0.5400  261.629   17.446  260.074   24.683  263.182   24.661   16.107   0.7662   16.203   0.7610 -0.9620857E-01 1.079917 
1 1 1  -23    3    5 f   56.035   0.7241  3154.24   81.136  3086.08  114.647  3222.62  114.841   55.426   1.0342   56.644   1.0137 -1.217949 1.448183 
1 1 1  -23    3    6 o   54.655   0.7107  3000.51   77.672  3054.88  109.789  2946.03  109.902   55.153   0.9953   54.157   1.0147 0.9960518 1.421325 
1 1 1  -23    3    7 o   18.507   0.5176  342.985   19.150  357.604   27.565  329.348   26.623   18.888   0.7297   18.127   0.7344 0.7618561 1.035242 
1 1 1  -23    3    8 o   28.705   0.5212  825.742   29.914  854.820   42.656  797.602   41.961   29.202   0.7303   28.207   0.7438 0.9955063 1.042430 
1 1 1  -23    3    9 o   24.252   0.5094  589.603   24.708  598.480   34.975  580.759   34.910   24.435   0.7157   24.070   0.7252 0.3652344 1.018863 
1 1 1  -23    3   10 o   9.0260   0.6993   82.045   12.589   88.521   17.717   75.443   17.890   9.3884   0.9436   8.6636   1.0325 0.7248507 1.398690 
1 1 1  -23    3   11 o   12.749   0.5716  163.015   14.561  153.503   20.387  172.920   20.805   12.368   0.8242   13.129   0.7923 -0.7606792 1.143260 
1 1 1  -23    3   12 o   15.451   0.5128  240.002   15.802  250.361   21.860  228.665   22.870   15.803   0.6917   15.099   0.7573 0.7040701 1.025656 
1 1 1  -23    3   13 o   28.033   0.5033  788.044   28.211  785.853   39.549  790.313   40.254   27.994   0.7064   28.072   0.7170 -0.7814598E-01 1.006503 
1 1 1  -23    3   14 o   22.084   0.4820  488.854   21.277  468.194   29.812  510.302   30.375   21.608   0.6899   22.560   0.6732 -0.9522552 0.9639069 
1 1 1  -23    3   15 o   6.8193   0.7380   48.210   9.6277   57.749   13.473   38.256   13.763   7.5809   0.8886   6.0577   1.1784 1.523145 1.475910 
1 1 1  -23    3   16 o   12.352   0.5156  153.356   12.713  163.034   17.887  143.478   18.070   12.748   0.7016   11.956   0.7557 0.7920275 1.031154 
1 1 1  -23    3   17 o   10.321   0.5417  107.214   11.151   99.054   15.880  115.152   15.663   9.9312   0.7995   10.712   0.7311 -0.7803526 1.083396 
1 1 1  -23    3   18 o   10.081   0.5516  102.324   11.048   88.035   15.506  117.057   15.745   9.3615   0.8282   10.800   0.7289 -1.438816 1.103283 
1 1 1  -23    3   19 o   22.717   0.4633  518.085   21.023  541.966   29.559  493.642   29.905   23.249   0.6357   22.184   0.6740 1.064388 0.9265124 
1 1 1  -23    3   20 o   16.640   0.4619  277.780   15.370  281.198   21.666  274.318   21.807   16.743   0.6470   16.536   0.6594 0.2070885 0.9238005 
1 1 1  -23    3   21 o   5.5717   0.8013   33.305   9.1329   55.691   13.006   11.531   12.827   7.4395   0.8741   3.7038   1.3431 3.735761 1.602535 
1 1 1  -23    3   22 o   18.701   0.4550  351.228   17.003  365.226   23.921  336.932   24.173   19.080   0.6269   18.322   0.6597 0.7571697 0.9099985 
1 1 1  -23    3   23 o   31.542   0.5019  998.997   31.640  953.945   44.616  1044.57   44.876   30.824   0.7237   32.260   0.6955 -1.435966 1.003781 
1 1 1  -23    3   24 o   30.954   0.4984  962.249   30.854  951.476   43.450  973.208   43.822   30.779   0.7058   31.129   0.7039 -0.3498955 0.9968163 
1 1 1  -23    3   25 o   33.118   0.5108  1102.73   33.828  1124.32   47.756  1080.99   47.923   33.445   0.7139   32.790   0.7308 0.6547623 1.021626 
1 1 1  -23    3   26 o   26.438   0.4724  702.058   24.975  692.705   35.077  711.674   35.567   26.259   0.6679   26.616   0.6682 -0.3570633 0.9447373 
1 1 1  -23    3   27 o   28.817   0.4862  834.609   28.023  829.803   39.467  839.496   39.796   28.733   0.6868   28.900   0.6885 -0.1669540 0.9724875 
1 1 1  -23    3   28 o   6.1714   0.7546   39.229   9.0979   41.051   12.702   37.309   13.037   6.3722   0.9967   5.9706   1.1332 0.4015288 1.509168 
1 1 1  -23    3   29 o   7.4682   0.6707   56.440   9.9526   48.485   13.909   64.787   14.248   6.9234   1.0045   8.0130   0.8890 -1.089592 1.341386 
1 1 1  -23    3   30 o   14.191   0.5805  204.527   15.687  197.773   26.371  208.225   19.516   13.990   0.9425   14.391   0.6780 -0.4008856 1.161038 
1 1 1  -23    3   31 o   11.229   0.6664  132.821   13.695  113.635   23.951  142.141   16.694   10.573   1.1327   11.885   0.7023 -1.311522 1.332727 
1 1 1  -23    3   32 o   18.554   0.5675  352.181   19.885  331.553   33.756  363.142   24.607   18.104   0.9323   19.003   0.6474 -0.8992596 1.135053 
1 1 1  -23    3   33 o   15.288   0.6742  236.668   20.598  223.968   28.715  250.130   29.564   14.863   0.9660   15.713   0.9407 -0.8496637 1.348378 
1 1 1  -23    3   34 o   14.545   0.6740  213.075   19.606  213.075   19.606   0.0000   0.0000   14.545   0.6740  ?   ?       ?      ? 
1 1 1  -23    3   35 o   6.8654   0.9986   47.942   13.712   47.942   13.712   0.0000   0.0000   6.8654   0.9986  ?   ?       ?      ? 
1 1 1  -23    3   36 o   10.537   0.7946  112.350   16.745  112.350   16.745   0.0000   0.0000   10.537   0.7946  ?   ?       ?      ? 
1 1 1  -23    3   37 o   5.2240   1.0957   28.424   12.689   18.238   17.461   39.827   18.473   4.4081   1.5709   6.0400   1.5280 -1.631967 2.191495 
1 1 1  -23    3   38 o   3.4711   0.9805   6.8331   10.488  -3.0061   17.712   12.146   13.016   3.2330   1.4205   3.7092   1.3518 -0.4762244 1.960905 
1 1 1  -23    3   39 o   2.5060   0.8285 -12.0101   9.8960 -13.7617   16.492 -11.0247   12.370   2.6929   1.2545   2.3191   1.0824 0.3737931 1.656979 
1 1 1  -23    3   40 o   2.6648   0.8354  -3.5606   8.8877  -1.0197   12.596  -6.0797   12.542   2.7916   1.2128   2.5380   1.1492 0.2535942 1.670790 
1 1 1  -23    3   41 o   18.752   0.4788  358.183   17.899  326.306   25.375  389.749   25.250   17.906   0.7086   19.599   0.6442 -1.693098 0.9576278 
1 1 1  -23    3   42 o   9.2512   0.6209   89.281   11.322  103.831   15.783   73.854   16.251   10.065   0.7840   8.4370   0.9631 1.628366 1.241842 
1 1 1  -23    3   43 o   6.6719   0.8992   46.204   11.527   62.013   18.983   36.969   14.509   7.5916   1.2502   5.7523   1.2927 1.839316 1.798347 
1 1 1  -23    3   44 o   7.2903   0.8768   59.873   11.717   53.974   19.613   63.146   14.611   6.8293   1.4788   7.7513   0.9425 -0.9220710 1.753565 
1 1 1  -23    3   45 o   4.6943   1.0351   24.968   10.464   27.715   17.456   23.428   13.074   4.8637   1.5733   4.5249   1.3456 0.3387241 2.070220 
1 1 1  -23    3   46 o   13.913   0.5995  199.084   16.076  222.952   27.135  186.175   19.955   14.459   0.9383   13.367   0.7465 1.092620 1.199013 
1 1 1  -23    3   47 o   3.4226   1.0326   2.0148   10.746   19.938   22.356  -3.3714   12.255   4.3122   1.7204   2.5330   1.1425 1.779193 2.065233 
1 1 1  -23    4    1 o   26.505   0.5302  704.137   28.101  686.525   39.470  722.239   40.017   26.168   0.7542   26.841   0.7454 -0.6728096 1.060395 
1 1 1  -23    4    2 o   11.373   0.6187  129.895   14.062  125.466   20.057  134.176   19.719   11.181   0.8969   11.565   0.8525 -0.3835716 1.237457 
1 1 1  -23    4    3 o   32.030   0.5481  1028.77   35.099  1062.08   49.733  995.710   49.543   32.548   0.7640   31.512   0.7861 1.035818 1.096190 
1 1 1  -23    4    4 f   5.2280   1.0152   28.532   11.093   22.246   16.046   34.287   15.352   4.7371   1.5059   5.7189   1.3618 -0.9817629 2.030314 
1 1 1  -23    4    5 o   24.764   0.5168  614.994   25.579  641.741   36.155  588.190   36.193   25.304   0.7144   24.223   0.7471 1.081320 1.033681 
1 1 1  -23    4    6 o   34.356   0.5583  1183.62   38.360  1183.20   54.332  1184.03   54.167   34.350   0.7909   34.362   0.7882 -0.1226425E-01 1.116553 
1 1 1  -23    4    7 o   22.674   0.5121  515.401   23.219  511.340   32.994  519.386   32.682   22.586   0.7304   22.763   0.7179 -0.1779518 1.024131 
1 1 1  -23    4    8 o   17.119   0.5198  293.909   17.790  288.989   25.406  298.641   24.918   16.978   0.7482   17.260   0.7218 -0.2827320 1.039654 
1 1 1  -23    4    9 o   23.518   0.5060  554.448   23.798  549.023   33.562  559.935   33.751   23.402   0.7171   23.634   0.7140 -0.2316856 1.011941 
1 1 1  -23    4   10 o   33.395   0.5418  1118.53   36.189  1113.51   51.174  1123.55   51.185   33.320   0.7679   33.470   0.7646 -0.1501808 1.083680 
1 1 1  -23    4   11 o   10.824   0.6156  118.151   13.226  101.349   18.663  135.105   18.747   10.044   0.9290   11.604   0.8078 -1.559103 1.231115 
1 1 1  -23    4   12 o   16.690   0.5081  280.145   16.907  292.337   23.329  266.658   24.537   17.076   0.6831   16.304   0.7525 0.7716827 1.016298 
1 1 1  -23    4   13 o   56.436   0.7148  3203.95   80.673  3235.18  113.871  3172.47  114.308   56.714   1.0039   56.157   1.0178 0.5568771 1.429564 
1 1 1  -23    4   14 o   27.611   0.5003  764.628   27.622  761.900   38.687  767.465   39.452   27.562   0.7018   27.661   0.7131 -0.9914589E-01 1.000552 
1 1 1  -23    4   15 o   26.686   0.4904  714.481   26.155  680.881   36.866  748.533   37.113   26.053   0.7075   27.320   0.6792 -1.266996 0.9807974 
1 1 1  -23    4   16 o   9.2429   0.5896   85.811   10.878   78.858   15.213   93.086   15.561   8.8585   0.8586   9.6273   0.8082 -0.7687559 1.179171 
1 1 1  -23    4   17 o   23.020   0.4717  531.486   21.716  531.186   30.498  531.794   30.928   23.014   0.6626   23.026   0.6716 -0.1225471E-01 0.9434439 
1 1 1  -23    4   18 o   29.997   0.4984  902.706   29.900  897.529   42.132  907.959   42.441   29.910   0.7043   30.083   0.7054 -0.1731358 0.9968084 
1 1 1  -23    4   19 o   16.898   0.4633  286.383   15.645  271.555   21.973  301.631   22.281   16.454   0.6677   17.343   0.6424 -0.8892231 0.9265423 
1 1 1  -23    4   20 o   15.826   0.4650  251.456   14.708  261.252   20.712  241.492   20.889   16.138   0.6417   15.513   0.6732 0.6247358 0.9300936 
1 1 1  -23    4   21 o   30.117   0.4948  910.810   29.801  917.762   41.991  903.756   42.301   30.234   0.6944   30.000   0.7050 0.2334232 0.9895764 
1 1 1  -23    4   22 o   15.517   0.4637  241.639   14.364  222.075   20.116  261.990   20.516   14.874   0.6762   16.159   0.6348 -1.285089 0.9274780 
1 1 1  -23    4   23 f   20.633   0.4555  426.996   18.793  419.941   26.342  434.309   26.819   20.459   0.6438   20.806   0.6445 -0.3469696 0.9109285 
1 1 1  -23    4   24 o   42.980   0.5863  1858.95   50.399  1852.61   71.080  1865.35   71.471   42.906   0.8283   43.053   0.8300 -0.1467361 1.172633 
1 1 1  -23    4   25 o   4.0878   0.8949   16.393   8.2600   10.990   11.361   22.452   12.030   3.5486   1.2669   4.6269   1.2641 -1.078304 1.789711 
1 1 1  -23    4   26 o   29.173   0.4868  855.253   28.398  835.480   40.023  875.300   40.299   28.832   0.6941   29.514   0.6827 -0.6814785 0.9735677 
1 1 1  -23    4   27 f   3.0163   0.8558   3.6300   8.1436   8.7082   11.111  -2.2655   11.971   3.3372   1.2432   2.6954   1.1765 0.6418147 1.711604 
1 1 1  -23    4   28 o   11.835   0.4998  140.825   11.820  132.273   16.558  149.712   16.878   11.468   0.7219   12.203   0.6915 -0.7354469 0.9996902 
1 1 1  -23    4   29 o   15.015   0.5764  232.472   16.279  210.778   27.555  244.103   20.176   14.443   0.9539   15.586   0.6472 -1.143444 1.152782 
1 1 1  -23    4   30 o   15.165   0.5692  233.824   16.376  225.117   27.712  238.497   20.299   14.927   0.9282   15.404   0.6589 -0.4760942 1.138327 
1 1 1  -23    4   31 o   21.594   0.5653  472.680   23.110  462.336   39.452  478.084   28.513   21.384   0.9225   21.804   0.6538 -0.4207878 1.130699 
1 1 1  -23    4   32 o   33.016   0.6293  1108.30   39.269  1080.86   67.176  1122.55   48.400   32.645   1.0289   33.387   0.7248 -0.7419014 1.258578 
1 1 1  -23    4   33 o   14.178   0.9541  203.767   27.054  203.767   27.054   0.0000   0.0000   14.178   0.9541  ?   ?       ?      ? 
1 1 1  -23    4   34 o   18.757   0.6492  354.183   24.352  354.183   24.352   0.0000   0.0000   18.757   0.6492  ?   ?       ?      ? 
1 1 1  -23    4   35 o   25.518   0.9693  661.847   49.467  661.847   49.467   0.0000   0.0000   25.518   0.9693  ?   ?       ?      ? 
1 1 1  -23    4   36 o   10.882   0.7936  119.872   17.272  119.872   17.272   0.0000   0.0000   10.882   0.7936  ?   ?       ?      ? 
1 1 1  -23    4   37 o   30.145   0.6239  927.787   35.440  916.610   61.147  933.440   43.489   29.916   1.0220   30.373   0.7159 -0.4563255 1.247772 
1 1 1  -23    4   38 o   24.692   0.6025  631.281   27.891  589.990   47.873  652.498   34.317   23.987   0.9979   25.397   0.6756 -1.409420 1.205086 
1 1 1  -23    4   39 o   17.601   0.5889  323.492   19.486  292.781   32.940  340.025   24.169   16.878   0.9758   18.324   0.6595 -1.445927 1.177792 
1 1 1  -23    4   40 o   3.2162   0.9594   0.3760   10.484   9.3832   16.898  -5.2611   13.368   3.7630   1.4975   2.6694   1.1996 1.093632 1.918752 
1 1 1  -23    4   41 o   14.929   0.5935  226.085   16.919  236.782   28.804  220.450   20.905   15.143   0.9511   14.714   0.7104 0.4284801 1.187069 
1 1 1  -23    4   42 o   4.5024   1.0275   22.302   10.873   13.371   17.666   27.747   13.795   4.0098   1.5501   4.9950   1.3491 -0.9852037 2.055007 
1 1 1  -23    4   43 o   3.9141   1.0052   14.967   10.500   6.6030   16.972   20.154   13.365   3.5394   1.4660   4.2889   1.3756 -0.7495725 2.010327 
1 1 1  -23    4   44 o   5.0150   0.9583   30.994   10.688   13.033   17.789   41.140   13.370   3.9189   1.5438   6.1110   1.1357 -2.192128 1.916535 
1 1 1  -23    4   45 o   6.5688   0.7739   47.068   9.9290   50.421   14.071   43.742   14.013   6.8700   1.0241   6.2676   1.1606 0.6024141 1.547832 
1 1 1  -23    4   46 o   10.170   0.6198  111.734   12.298   90.212   18.082  130.258   16.775   9.1638   0.9866   11.175   0.7505 -2.011623 1.239630 
1 1 1  -23    4   47 o   5.2815   0.9392   31.631   10.291   49.798   16.008   18.834   13.435   6.5283   1.2718   4.0348   1.3823 2.493509 1.878318 
1 1 1  -23    5    1 o   23.793   0.5258  567.669   25.015  575.956   35.249  559.261   35.505   23.969   0.7353   23.617   0.7517 0.3512707 1.051521 
1 1 1  -23    5    2 o   30.502   0.5434  932.955   33.151  936.419   46.730  929.445   47.036   30.560   0.7646   30.445   0.7725 0.1148682 1.086871 
1 1 1  -23    5    3 o   15.454   0.5483  240.098   16.876  265.353   23.885  214.919   23.848   16.270   0.7340   14.638   0.8146 1.631699 1.096529 
1 1 1  -23    5    4 o   9.9347   0.6614   99.226   13.108  107.795   18.592   90.758   18.482   10.363   0.8970   9.5061   0.9721 0.8571873 1.322747 
1 1 1  -23    5    5 o   39.652   0.5931  1577.55   47.028  1541.60   66.443  1613.65   66.573   39.198   0.8475   40.107   0.8300 -0.9083099 1.186220 
1 1 1  -23    5    6 o   9.9303   0.6676   99.397   13.207   92.656   19.081  105.596   18.300   9.6037   0.9934   10.257   0.8921 -0.6532936 1.335169 
1 1 1  -23    5    7 f   19.316   0.5133  373.794   19.821  381.548   28.559  366.588   27.532   19.508   0.7320   19.123   0.7199 0.3854809 1.026641 
1 1 1  -23    5    8 o   43.720   0.6167  1918.58   53.927  1905.10   76.193  1932.11   76.336   43.566   0.8745   43.874   0.8699 -0.3085442 1.233475 
1 1 1  -23    5    9 o   7.8645   0.7579   62.195   11.919   63.049   17.048   61.379   16.672   7.9171   1.0766   7.8119   1.0671 0.1051636 1.515851 
1 1 1  -23    5   10 o   32.955   0.5394  1089.36   35.538  1044.68   49.992  1135.01   50.529   32.270   0.7746   33.640   0.7510 -1.369465 1.078900 
1 1 1  -23    5   11 o   27.711   0.5143  770.120   28.503  765.606   40.119  774.722   40.504   27.629   0.7260   27.793   0.7287 -0.1637039 1.028615 
1 1 1  -23    5   12 o   55.239   0.7055  3068.77   77.935  3029.81  110.075  3107.94  110.359   54.886   1.0028   55.592   0.9926 -0.7063904 1.410942 
1 1 1  -23    5   13 o   11.855   0.5555  141.232   13.130  143.451   17.961  138.686   19.241   11.957   0.7511   11.753   0.8186 0.2039518 1.110921 
1 1 1  -23    5   14 o   43.122   0.5991  1867.67   51.659  1814.13   72.732  1922.18   73.386   42.496   0.8557   43.747   0.8388 -1.251179 1.198253 
1 1 1  -23    5   15 o   35.938   0.5443  1296.46   39.124  1283.03   55.112  1310.10   55.549   35.750   0.7708   36.126   0.7688 -0.3754997 1.088674 
1 1 1  -23    5   16 o   4.5843   0.9079   21.628   8.8405   27.855   12.596   15.583   12.411   5.1495   1.2382   4.0191   1.3281 1.130399 1.815788 
1 1 1  -23    5   17 o   14.213   0.4906  202.701   13.941  205.623   19.589  199.701   19.845   14.317   0.6841   14.108   0.7033 0.2089262 0.9811134 
1 1 1  -23    5   18 o   14.064   0.4845  198.330   13.624  195.188   18.959  201.685   19.592   13.950   0.6796   14.179   0.6909 -0.2295284 0.9690728 
1 1 1  -23    5   19 o   12.729   0.4993  163.511   12.639  179.002   17.596  147.002   18.166   13.358   0.6586   12.100   0.7507 1.258400 0.9986348 
1 1 1  -23    5   20 o   35.695   0.5334  1280.40   38.059  1324.68   53.748  1235.87   53.900   36.317   0.7400   35.073   0.7684 1.244419 1.066773 
1 1 1  -23    5   21 o   25.525   0.4740  654.186   24.191  666.837   34.041  641.276   34.385   25.776   0.6603   25.274   0.6802 0.5016747 0.9480289 
1 1 1  -23    5   22 o   30.820   0.4985  953.529   30.725  944.480   43.312  962.695   43.593   30.673   0.7060   30.967   0.7039 -0.2947445 0.9969509 
1 1 1  -23    5   23 o   21.547   0.4556  465.796   19.617  439.002   27.519  493.477   27.971   20.916   0.6579   22.178   0.6306 -1.262907 0.9112740 
1 1 1  -23    5   24 o   29.860   0.4914  895.770   29.346  885.072   41.307  906.671   41.699   29.680   0.6959   30.040   0.6940 -0.3603458 0.9828180 
1 1 1  -23    5   25 o   9.6392   0.5618   94.691   10.672  110.871   14.891   77.607   15.301   10.503   0.7089   8.7757   0.8718 1.727048 1.123651 
1 1 1  -23    5   26 o   3.5576   0.8667   9.1963   8.5644   20.385   11.695  -3.7416   12.576   4.4226   1.2608   2.6927   1.1895 1.729934 1.733333 
1 1 1  -23    5   27 o   23.736   0.4632  566.429   21.973  586.974   30.945  545.536   31.206   24.173   0.6401   23.299   0.6697 0.8738098 0.9263641 
1 1 1  -23    5   28 o   3.5116   0.8531   7.3662   8.4878  -5.9962   11.846   21.463   12.167   2.4918   1.1236   4.5314   1.2840 -2.039546 1.706208 
1 1 1  -23    5   29 o   5.8405   0.9454   34.119   10.595   46.470   17.511   26.986   13.308   6.6297   1.3661   5.0513   1.3072 1.578400 1.890762 
1 1 1  -23    5   30 o   23.994   0.5630  581.088   25.709  577.075   43.572  583.231   31.842   23.902   0.9115   24.086   0.6610 -0.1843758 1.125926 
1 1 1  -23    5   31 o   15.506   0.5649  241.100   16.806  247.288   28.208  237.694   20.925   15.642   0.9017   15.370   0.6807 0.2712641 1.129787 
1 1 1  -23    5   32 o   16.674   0.5816  286.949   18.220  261.178   30.937  300.634   22.544   16.059   0.9632   17.288   0.6520 -1.229467 1.163144 
1 1 1  -23    5   33 o   10.282   0.7267  108.985   14.510  114.790   18.736  100.286   22.936   10.651   0.8796   9.9126   1.1569 0.7381372 1.453326 
1 1 1  -23    5   34 o   11.033   1.0939  124.098   24.137  124.098   24.137   0.0000   0.0000   11.033   1.0939  ?   ?       ?      ? 
1 1 1  -23    5   35 o   3.9109   1.4529   12.636   15.154   12.636   15.154   0.0000   0.0000   3.9109   1.4529  ?   ?       ?      ? 
1 1 1  -23    5   36 o   10.903   1.1091  121.843   24.187  121.843   24.187   0.0000   0.0000   10.903   1.1091  ?   ?       ?      ? 
1 1 1  -23    5   37 o   6.6019   1.1357   48.324   14.865   52.669   20.128   43.112   22.046   6.9572   1.4914   6.2466   1.7132 0.7105455 2.271399 
1 1 1  -23    5   38 o   13.073   0.6155  170.936   15.411  185.752   26.287  163.176   19.024   13.464   0.9762   12.682   0.7500 0.7818041 1.231078 
1 1 1  -23    5   39 o   13.135   0.6503  184.213   15.850  155.326   26.842  199.677   19.639   12.243   1.0962   14.028   0.7000 -1.784164 1.300633 
1 1 1  -23    5   40 o   13.281   0.6254  182.124   15.760  176.911   26.674  184.921   19.535   13.079   1.0197   13.483   0.7244 -0.4035082 1.250823 
1 1 1  -23    5   41 o   16.429   0.4877  274.864   15.997  294.673   22.694  255.302   22.552   17.027   0.6664   15.831   0.7123 1.196438 0.9754492 
1 1 1  -23    5   42 o   5.5727   0.8506   34.436   9.6233   50.218   13.610   18.659   13.608   6.9462   0.9797   4.1992   1.3908 2.747040 1.701247 
1 1 1  -23    5   43 o   12.936   0.5215  172.645   13.438  155.561   19.051  189.561   18.957   12.278   0.7758   13.594   0.6973 -1.315970 1.043092 
1 1 1  -23    5   44 o   4.4835   0.9449   22.679   9.1869   19.026   12.948   26.382   13.037   4.1547   1.3558   4.8124   1.3164 -0.6577268 1.889727 
1 1 1  -23    5   45 o   8.9277   0.6129   83.759   10.939   85.392   15.394   82.092   15.549   9.0224   0.8531   8.8330   0.8802 0.1893549 1.225733 
1 1 1  -23    5   46 o   9.4032   0.6389   94.070   11.922   93.501   17.950   94.519   15.948   9.3411   0.9608   9.4652   0.8424 -0.1240921 1.277831 
1 1 1  -23    5   47 f   8.1904   0.7075   75.042   11.208   59.864   16.745   87.363   15.086   7.3144   1.1446   9.0663   0.8320 -1.751905 1.415062 
1 1 1  -23    6    1 o   42.278   0.6184  1794.15   52.287  1783.73   73.584  1804.76   74.311   42.154   0.8728   42.401   0.8763 -0.2471123 1.236787 
1 1 1  -23    6    2 o   19.471   0.5230  380.067   20.364  372.470   28.619  387.859   28.981   19.273   0.7424   19.668   0.7368 -0.3945313 1.045974 
1 1 1  -23    6    3 f   6.9190   0.8638   48.774   11.656   42.577   15.945   55.885   17.081   6.3861   1.2927   7.4518   1.1461 -1.065642 1.727641 
1 1 1  -23    6    4 o   9.1685   0.6788   84.535   12.430   86.838   17.294   82.074   17.879   9.2991   0.9299   9.0379   0.9891 0.2611780 1.357584 
1 1 1  -23    6    5 f   16.659   0.5239  278.293   17.445  265.360   24.539  291.507   24.804   16.267   0.7543   17.051   0.7273 -0.7842808 1.047824 
1 1 1  -23    6    6 o   24.136   0.5147  584.104   24.828  612.677   35.323  556.202   34.905   24.721   0.7144   23.552   0.7410 1.169176 1.029340 
1 1 1  -23    6    7 o   18.259   0.5157  334.262   18.831  336.173   26.844  332.411   26.422   18.310   0.7330   18.208   0.7256 0.1022358 1.031404 
1 1 1  -23    6    8 o   9.4770   0.6649   90.695   12.535   81.691   17.994   99.184   17.472   9.0149   0.9980   9.9391   0.8789 -0.9242191 1.329884 
1 1 1  -23    6    9 o   29.036   0.5212  845.527   30.244  888.023   43.056  804.135   42.493   29.758   0.7234   28.314   0.7504 1.443428 1.042324 
1 1 1  -23    6   10 o   21.422   0.5044  460.425   21.578  428.731   30.354  492.806   30.681   20.675   0.7341   22.170   0.6920 -1.494865 1.008804 
1 1 1  -23    6   11 o   33.802   0.5422  1146.49   36.644  1114.20   51.683  1179.14   51.962   33.322   0.7755   34.282   0.7579 -0.9600143 1.084330 
1 1 1  -23    6   12 o   21.179   0.4922  450.023   20.827  454.128   28.885  445.578   30.057   21.281   0.6787   21.077   0.7130 0.2042847 0.9843634 
1 1 1  -23    6   13 o   9.5459   0.6246   91.189   11.745   71.129   16.012  114.556   17.282   8.4103   0.9519   10.682   0.8089 -2.271243 1.249216 
1 1 1  -23    6   14 o   32.064   0.5220  1031.42   33.461  987.747   46.927  1076.60   47.724   31.372   0.7479   32.755   0.7285 -1.383640 1.044071 
1 1 1  -23    6   15 o   16.957   0.4841  287.996   16.406  276.915   22.664  300.193   23.778   16.615   0.6820   17.299   0.6873 -0.6838303 0.9682640 
1 1 1  -23    6   16 o   3.1381   0.8694   4.0900   8.3059  -2.5278   11.423   11.513   12.098   2.6216   1.1466   3.6547   1.3071 -1.033143 1.738708 
1 1 1  -23    6   17 o   8.7167   0.5955   76.360   10.335   67.055   14.412   86.211   14.829   8.1678   0.8823   9.2655   0.8002 -1.097684 1.191096 
1 1 1  -23    6   18 o   13.209   0.4950  175.800   13.021  188.751   18.089  161.873   18.759   13.718   0.6593   12.699   0.7386 1.019050 0.9900577 
1 1 1  -23    6   19 o   2.7495   0.8273  -0.5548   8.0241  -3.7292   10.934   3.1501   11.812   2.4927   1.1047   3.0062   1.2318 -0.5135479 1.654597 
1 1 1  -23    6   20 o   8.0405   0.5985   64.833   9.6054   59.417   13.213   70.904   13.988   7.6847   0.8597   8.3963   0.8330 -0.7116222 1.197078 
1 1 1  -23    6   21 o   3.1480   0.8387   4.2827   7.9185  -5.0370   10.949   14.503   11.466   2.4263   1.0883   3.8698   1.2764 -1.443526 1.677411 
1 1 1  -23    6   22 o   4.2288   0.8014   17.065   8.4323   33.532   11.576  -1.5490   12.307   5.6767   1.0586   2.7809   1.2034 2.895812 1.602760 
1 1 1  -23    6   23 o   19.703   0.4546  390.389   17.878  410.141   24.980  369.646   25.599   20.218   0.6178   19.188   0.6670 1.029432 0.9091825 
1 1 1  -23    6   24 o   5.6023   0.7913   31.885   8.6782   22.658   11.628   43.484   13.038   4.6428   1.2319   6.5617   0.9935 -1.918834 1.582611 
1 1 1  -23    6   25 o   25.974   0.4707  677.644   24.450  671.215   34.253  684.324   34.913   25.849   0.6625   26.100   0.6688 -0.2500763 0.9414409 
1 1 1  -23    6   26 o   4.5224   0.8987   21.303   8.5635   17.001   12.090   25.635   12.131   4.1171   1.3070   4.9276   1.2338 -0.8104491 1.797324 
1 1 1  -23    6   27 f   21.921   0.4581  482.369   20.071  457.137   27.987  509.091   28.801   21.330   0.6560   22.512   0.6397 -1.182104 0.9162754 
1 1 1  -23    6   28 o   18.826   0.5499  360.578   19.706  344.298   33.040  369.568   24.551   18.471   0.8944   19.180   0.6400 -0.7080574 1.099777 
1 1 1  -23    6   29 o   11.785   0.6130  142.491   13.777  131.824   22.800  148.626   17.291   11.415   0.9987   12.155   0.7112 -0.7402029 1.226042 
1 1 1  -23    6   30 o   10.398   0.7601  103.631   14.000  122.968   28.065   97.225   16.154   10.977   1.2784   9.8185   0.8226 1.158146 1.520194 
1 1 1  -23    6   31 f   23.298   0.5914  531.171   25.581  592.630   46.758  504.916   30.561   24.195   0.9663   22.401   0.6821 1.793266 1.182794 
1 1 1  -23    6   32 o   9.2580   1.2185   87.530   22.562   0.0000   0.0000   87.530   22.562  ?   ?    9.2580   1.2185      ?      ? 
1 1 1  -23    6   33 o   12.612   0.7229  161.656   18.233  161.359   25.954  161.946   25.619   12.599   1.0300   12.625   1.0146 -0.2591896E-01 1.445830 
1 1 1  -23    6   34 o   6.9899   1.5000   52.474   20.342   52.474   20.342   0.0000   0.0000   6.9899   1.5000  ?   ?       ?      ? 
1 1 1  -23    6   35 o   14.710   0.9895  220.250   29.111  220.250   29.111   0.0000   0.0000   14.710   0.9895  ?   ?       ?      ? 
1 1 1  -23    6   36 o   6.0280   1.1703   39.413   14.541   35.025   19.797   44.554   21.428   5.6836   1.6465   6.3725   1.6635 -0.6888733 2.340555 
1 1 1  -23    6   37 o   17.747   0.6724  321.276   23.760  281.529   32.848  364.890   34.409   16.582   0.9905   18.913   0.9097 -2.330547 1.344809 
1 1 1  -23    6   38 o   5.9887   0.9892   40.398   11.578   30.576   19.545   45.707   14.371   5.3194   1.6581   6.6580   1.0792 -1.338582 1.978381 
1 1 1  -23    6   39 o   15.890   0.5910  257.306   17.779  260.068   30.562  255.894   21.858   15.900   0.9610   15.880   0.6882 0.1995373E-01 1.182055 
1 1 1  -23    6   40 o   5.0093   0.8468   29.328   11.005  -9.4922   18.557   50.387   13.668   3.0318   1.3826   6.9867   0.9782 -3.954870 1.693600 
1 1 1  -23    6   41 o   15.002   0.4969  230.005   14.848  251.651   20.901  207.953   21.097   15.732   0.6643   14.273   0.7391 1.458959 0.9937240 
1 1 1  -23    6   42 o   3.7220   0.8466   9.9715   8.9677   27.615   12.593  -8.1810   12.774   4.9893   1.2613   2.4547   1.1297 2.534601 1.693237 
1 1 1  -23    6   43 o   3.6382   0.9439   12.569   9.0387   14.986   12.870   10.216   12.697   3.8265   1.3503   3.4499   1.3192 0.3765342 1.887705 
1 1 1  -23    6   44 o   4.7760   0.9538   26.118   9.5306   27.963   13.398   24.228   13.560   4.9440   1.3271   4.6079   1.3704 0.3360629 1.907692 
1 1 1  -23    6   45 o   4.6269   0.9815   23.547   10.170   35.709   15.468   14.286   13.498   5.5074   1.4010   3.7463   1.3749 1.761131 1.962903 
1 1 1  -23    6   46 o   6.1037   0.8725   41.142   10.422   56.090   16.104   30.368   13.671   7.1365   1.1283   5.0709   1.3311 2.065570 1.744994 
1 1 1  -23    6   47 o   6.6898   0.8208   50.979   10.607   49.273   16.011   52.314   14.161   6.4728   1.2821   6.9068   1.0252 -0.4339647 1.641582 
1 1 1  -23    7    1 o   16.256   0.5402  264.310   17.532  243.490   24.132  287.584   25.513   15.579   0.7745   16.932   0.7534 -1.353425 1.080477 
1 1 1  -23    7    2 o   13.173   0.5758  174.107   15.154  163.262   21.232  185.369   21.636   12.754   0.8323   13.592   0.7959 -0.8382149 1.151626 
1 1 1  -23    7    3 o   12.107   0.5966  146.998   14.436  140.224   20.127  154.174   20.717   11.819   0.8515   12.394   0.8358 -0.5748119 1.193125 
1 1 1  -23    7    4 o   34.836   0.5610  1217.63   39.086  1228.98   55.252  1206.25   55.300   35.000   0.7893   34.673   0.7974 0.3262939 1.122022 
1 1 1  -23    7    5 o   23.513   0.5121  554.419   24.080  556.220   33.869  552.579   34.244   23.552   0.7190   23.474   0.7294 0.7814598E-01 1.024214 
1 1 1  -23    7    6 o   24.699   0.5157  611.908   25.468  605.517   36.284  618.114   35.756   24.571   0.7383   24.827   0.7201 -0.2560444 1.031350 
1 1 1  -23    7    7 o   22.406   0.5117  503.262   22.924  512.715   32.857  494.297   31.999   22.611   0.7266   22.201   0.7206 0.4093075 1.023348 
1 1 1  -23    7    8 o   39.300   0.5834  1550.35   45.852  1537.35   64.797  1563.38   64.893   39.134   0.8279   39.465   0.8222 -0.3309669 1.166752 
1 1 1  -23    7    9 o   20.199   0.5051  408.990   20.395  425.335   29.165  393.347   28.532   20.594   0.7081   19.804   0.7204 0.7905331 1.010101 
1 1 1  -23    7   10 o   41.806   0.5984  1755.02   50.032  1750.90   70.700  1759.16   70.811   41.756   0.8466   41.855   0.8459 -0.9859848E-01 1.196772 
1 1 1  -23    7   11 o   51.820   0.6777  2700.05   70.229  2655.03   99.023  2745.62   99.617   51.384   0.9636   52.256   0.9532 -0.8724136 1.355352 
1 1 1  -23    7   12 o   58.872   0.7390  3490.11   86.973  3361.77  122.739  3619.54  123.260   57.778   1.0622   59.966   1.0278 -2.187580 1.477983 
1 1 1  -23    7   13 o   57.383   0.7219  3314.97   82.833  3241.74  116.818  3389.03  117.473   56.742   1.0294   58.023   1.0123 -1.281193 1.443731 
1 1 1  -23    7   14 f   40.339   0.5772  1634.44   46.541  1564.61   65.421  1706.01   66.225   39.464   0.8289   41.215   0.8034 -1.750408 1.154341 
1 1 1  -23    7   15 o   7.2305   0.7564   55.024   10.324   64.714   13.935   43.238   15.369   8.0242   0.8683   6.4368   1.2388 1.587440 1.512843 
1 1 1  -23    7   16 o   11.840   0.5220  140.771   12.340  142.187   17.018  139.201   17.921   11.904   0.7148   11.776   0.7609 0.1282835 1.043990 
1 1 1  -23    7   17 o   6.8293   0.6947   47.050   9.4364   41.032   13.246   53.251   13.446   6.3824   1.0377   7.2763   0.9240 -0.8938751 1.389456 
1 1 1  -23    7   18 o   8.1743   0.6095   66.990   9.8496   53.997   13.494   81.807   14.410   7.3253   0.9211   9.0234   0.7985 -1.698145 1.218978 
1 1 1  -23    7   19 o   10.362   0.5333  107.793   11.012   95.637   15.305  120.839   15.856   9.7551   0.7845   10.969   0.7227 -1.214326 1.066647 
1 1 1  -23    7   20 o   13.697   0.4858  188.500   13.239  164.034   18.472  214.342   18.984   12.780   0.7227   14.615   0.6495 -1.834971 0.9716717 
1 1 1  -23    7   21 o   25.676   0.4704  661.370   24.154  645.340   33.896  677.908   34.428   25.359   0.6683   25.992   0.6623 -0.6328220 0.9408731 
1 1 1  -23    7   22 o   21.059   0.4580  444.794   19.285  437.072   26.855  453.017   27.711   20.871   0.6434   21.247   0.6521 -0.3762970 0.9160628 
1 1 1  -23    7   23 o   30.848   0.4970  956.054   30.658  944.094   43.067  968.341   43.653   30.653   0.7025   31.044   0.7031 -0.3910065 0.9939035 
1 1 1  -23    7   24 o   21.004   0.4547  442.758   19.095  431.683   26.625  454.488   27.401   20.734   0.6421   21.274   0.6440 -0.5403385 0.9093861 
1 1 1  -23    7   25 o   15.517   0.4622  241.799   14.334  229.291   20.086  254.781   20.462   15.107   0.6648   15.927   0.6424 -0.8200397 0.9244269 
1 1 1  -23    7   26 o   22.229   0.4692  496.293   20.849  519.579   29.788  473.929   29.192   22.741   0.6549   21.716   0.6721 1.024658 0.9384560 
1 1 1  -23    7   27 o   15.684   0.4898  246.633   15.343  264.905   22.338  230.312   21.111   16.233   0.6880   15.135   0.6974 1.098068 0.9796727 
1 1 1  -23    7   28 o   6.8437   1.0174   47.395   13.926   0.0000   0.0000   47.395   13.926  ?   ?    6.8437   1.0174      ?      ? 
1 1 1  -23    7   29 o   6.2978   1.1720   41.551   14.219   0.0000   0.0000   41.551   14.219  ?   ?    6.2978   1.1720      ?      ? 
1 1 1  -23    7   30 o   12.168   0.7394  149.117   17.995   0.0000   0.0000  149.117   17.995  ?   ?    12.168   0.7394      ?      ? 
1 1 1  -23    7   31 o   7.3979   0.9668   55.417   14.305   0.0000   0.0000   55.417   14.305  ?   ?    7.3979   0.9668      ?      ? 
1 1 1  -23    7   32 f   5.1581   1.1217   26.756   13.088   37.597   19.065   17.092   18.000   5.9179   1.5808   4.3984   1.5917 1.519579 2.243310 
1 1 1  -23    7   33 f   11.807   0.7250  141.779   17.111  143.745   23.941  139.727   24.465   11.894   1.0064   11.720   1.0437 0.1744242 1.449919 
1 1 1  -23    7   34 o   9.6388   0.7458   91.389   14.107   77.769   17.964  113.297   22.783   8.7393   1.0278   10.538   1.0810 -1.798971 1.491596 
1 1 1  -23    7   35 o   3.1333   1.3331   0.8036   14.627   0.8036   14.627   0.0000   0.0000   3.1333   1.3331  ?   ?       ?      ? 
1 1 1  -23    7   36 o   19.208   0.6125  383.895   21.976  401.657   27.049  349.405   37.692   19.938   0.6783   18.477   1.0199 1.461126 1.224903 
1 1 1  -23    7   37 o   5.3709   1.0882   32.451   12.182   36.589   14.799   23.756   21.453   5.8197   1.3038   4.9222   1.7426 0.8975058 2.176372 
1 1 1  -23    7   38 o   14.399   0.5934  207.271   16.286  225.082   28.069  198.232   19.996   14.818   0.9471   13.980   0.7152 0.8381939 1.186806 
1 1 1  -23    7   39 o   8.0888   0.8202   71.419   12.191   60.261   19.794   78.238   15.473   7.4406   1.3810   8.7370   0.8855 -1.296480 1.640498 
1 1 1  -23    7   40 o   6.4024   0.9427   42.728   11.319   54.140   19.123   36.573   14.044   7.0125   1.4123   5.7923   1.2490 1.220150 1.885406 
1 1 1  -23    7   41 o   12.269   0.6247  156.256   14.700  151.110   24.266  159.240   18.477   12.053   1.0066   12.484   0.7400 -0.4313040 1.249372 
1 1 1  -23    7   42 o   4.1644   0.8882   17.423   9.1245   30.808   12.791   3.5571   13.020   5.2703   1.2351   3.0586   1.2769 2.211723 1.776478 
1 1 1  -23    7   43 o   14.686   0.4981  221.753   14.630  222.359   20.733  221.153   20.647   14.706   0.7049   14.666   0.7039 0.3932476E-01 0.9961891 
1 1 1  -23    7   44 o   5.6501   0.8597   35.811   9.6447   27.508   13.711   43.943   13.569   4.8892   1.3552   6.4110   1.0583 -1.521749 1.719441 
1 1 1  -23    7   45 o   8.5479   0.6553   77.633   11.120   77.936   16.757   77.395   14.865   8.5316   0.9821   8.5641   0.8679 -0.3255749E-01 1.310589 
1 1 1  -23    7   46 o   4.2546   0.9303   18.336   9.5003   34.853   14.724   6.5545   12.435   5.4049   1.3625   3.1044   1.2670 2.300572 1.860534 
1 1 1  -23    8    1 o   19.147   0.5275  368.148   20.129  329.864   28.226  407.770   28.714   18.131   0.7784   20.164   0.7120 -2.033333 1.054931 
1 1 1  -23    8    2 o   25.286   0.5200  641.271   26.295  637.938   36.872  644.719   37.509   25.219   0.7310   25.352   0.7398 -0.1327629 1.040028 
1 1 1  -23    8    3 o   7.2927   0.8234   54.812   11.610   62.631   16.284   46.728   16.559   7.8903   1.0319   6.6952   1.2833 1.195136 1.646726 
1 1 1  -23    8    4 o   10.877   0.6110  118.717   13.275  117.159   18.293  120.452   19.295   10.802   0.8467   10.951   0.8810 -0.1489544 1.221902 
1 1 1  -23    8    5 o   18.374   0.5247  339.048   19.252  329.697   27.751  347.724   26.730   18.127   0.7654   18.620   0.7178 -0.4927120 1.049313 
1 1 1  -23    8    6 o   8.9027   0.7128   80.521   12.561   69.879   18.202   90.196   17.357   8.3310   1.0924   9.4745   0.9160 -1.143472 1.425620 
1 1 1  -23    8    7 o   39.518   0.5879  1568.04   46.463  1585.93   65.636  1550.07   65.780   39.745   0.8257   39.291   0.8371 0.4540482 1.175796 
1 1 1  -23    8    8 o   36.265   0.5626  1320.09   40.807  1324.89   57.622  1315.26   57.798   36.332   0.7930   36.199   0.7983 0.1331062 1.125253 
1 1 1  -23    8    9 o   7.9289   0.7206   63.137   11.381   64.584   16.945   61.947   15.362   8.0096   1.0578   7.8481   0.9787 0.1614332 1.441134 
1 1 1  -23    8   10 o   31.584   0.5301  1001.21   33.473  1035.00   47.377  967.534   47.300   32.118   0.7375   31.050   0.7617 1.067928 1.060248 
1 1 1  -23    8   11 o   11.502   0.5696  133.531   13.025  140.946   17.801  124.987   19.108   11.851   0.7510   11.154   0.8566 0.6970673 1.139205 
1 1 1  -23    8   12 o   41.277   0.5899  1711.48   48.683  1649.71   68.496  1774.54   69.206   40.522   0.8452   42.032   0.8233 -1.510189 1.179867 
1 1 1  -23    8   13 o   3.0472   0.8909   2.1195   8.8827  -0.8579   12.119   5.5759   13.058   2.7988   1.2026   3.2957   1.3149 -0.4969382 1.781898 
1 1 1  -23    8   14 o   24.144   0.4874  583.960   23.506  544.349   32.643  626.618   33.875   23.293   0.7007   24.994   0.6777 -1.700905 0.9747916 
1 1 1  -23    8   15 o   23.175   0.4805  538.998   22.257  548.816   31.086  528.670   31.883   23.393   0.6644   22.957   0.6944 0.4364223 0.9610849 
1 1 1  -23    8   16 o   12.591   0.5155  159.560   12.925  165.002   17.662  153.286   18.965   12.825   0.6886   12.356   0.7674 0.4684782 1.031056 
1 1 1  -23    8   17 o   21.825   0.4676  478.206   20.396  492.076   28.606  463.863   29.088   22.149   0.6458   21.501   0.6764 0.6475086 0.9351677 
1 1 1  -23    8   18 o   12.755   0.4885  163.280   12.448  162.492   17.197  164.148   18.041   12.724   0.6758   12.787   0.7055 -0.6258583E-01 0.9769152 
1 1 1  -23    8   19 o   14.430   0.4711  208.852   13.591  202.612   18.935  215.483   19.519   14.208   0.6664   14.652   0.6661 -0.4443216 0.9421930 
1 1 1  -23    8   20 o   28.948   0.4902  841.511   28.370  859.777   39.889  822.813   40.358   29.268   0.6815   28.628   0.7049 0.6397610 0.9804165 
1 1 1  -23    8   21 o   15.079   0.4705  228.758   14.154  242.456   19.759  214.321   20.285   15.546   0.6355   14.612   0.6941 0.9343090 0.9410785 
1 1 1  -23    8   22 o   22.603   0.4640  512.951   20.974  513.363   29.564  512.533   29.760   22.613   0.6537   22.594   0.6586 0.1896477E-01 0.9279275 
1 1 1  -23    8   23 o   8.1335   0.6687   67.894   10.680   58.536   15.958   75.486   14.373   7.6088   1.0486   8.6582   0.8300 -1.049437 1.337382 
1 1 1  -23    8   24 f   19.971   0.5819  407.638   21.693  384.428   37.699  419.127   26.524   19.513   0.9660   20.428   0.6492 -0.9151878 1.163882 
1 1 1  -23    8   25 o   9.4165   0.7318   93.999   12.418   79.275   22.208  100.698   14.979   8.8284   1.2577   10.005   0.7486 -1.176148 1.463679 
1 1 1  -23    8   26 o   14.721   0.5975  220.211   16.425  213.291   28.726  223.572   20.020   14.526   0.9888   14.915   0.6711 -0.3890085 1.195008 
1 1 1  -23    8   27 o   9.7018   0.8095   94.825   15.707   0.0000   0.0000   94.825   15.707  ?   ?    9.7018   0.8095      ?      ? 
1 1 1  -23    8   28 o   14.689   0.6858  216.957   20.149   0.0000   0.0000  216.957   20.149  ?   ?    14.689   0.6858      ?      ? 
1 1 1  -23    8   29 o   30.461   0.7081  933.634   43.140   0.0000   0.0000  933.634   43.140  ?   ?    30.461   0.7081      ?      ? 
1 1 1  -23    8   30 o   11.020   0.7782  122.409   17.151   0.0000   0.0000  122.409   17.151  ?   ?    11.020   0.7782      ?      ? 
1 1 1  -23    8   31 o   10.882   0.8830  119.875   18.876  126.872   29.969  115.273   24.303   11.124   1.3470   10.640   1.1420 0.4837465 1.765973 
1 1 1  -23    8   32 o   24.540   0.5919  605.365   27.653  597.833   34.131  619.755   47.176   24.358   0.7006   24.721   0.9542 -0.3629704 1.183759 
1 1 1  -23    8   33 o   12.233   0.6751  154.167   15.747  160.017   19.738  143.925   26.117   12.587   0.7841   11.880   1.0992 0.7065086 1.350165 
1 1 1  -23    8   34 o   16.896   0.5999  289.652   19.555  291.101   24.647  287.190   32.126   16.982   0.7257   16.810   0.9556 0.1719570 1.199885 
1 1 1  -23    8   35 f   24.070   0.6079  595.735   27.552  612.186   33.978  564.150   47.082   24.624   0.6899   23.515   1.0011 1.109133 1.215796 
1 1 1  -23    8   36 o   17.271   0.6109  302.842   20.008  301.337   24.640  305.754   34.282   17.256   0.7140   17.286   0.9916 -0.3082085E-01 1.221892 
1 1 1  -23    8   37 o   7.5706   0.9085   54.802   12.850   41.412   15.575   83.339   22.738   6.1965   1.2983   8.9446   1.2710 -2.748063 1.816905 
1 1 1  -23    8   38 o   16.209   0.6159  267.634   18.588  265.870   22.492  271.437   33.014   16.190   0.6946   16.228   1.0172 -0.3782654E-01 1.231767 
1 1 1  -23    8   39 o   11.039   0.7091  133.825   14.280  103.249   24.152  150.258   17.706   9.9251   1.2167   12.154   0.7284 -2.228481 1.418122 
1 1 1  -23    8   40 o   15.515   0.6131  252.332   17.940  230.909   30.207  264.006   22.299   14.921   1.0122   16.109   0.6921 -1.187999 1.226248 
1 1 1  -23    8   41 o   7.6489   0.8109   60.058   12.035   68.532   20.045   55.281   15.050   8.0226   1.2493   7.2753   1.0343 0.7473178 1.621888 
1 1 1  -23    8   42 o   4.8506   0.9264   26.083   9.4614   17.941   13.056   35.085   13.730   4.0935   1.3627   5.6078   1.2554 -1.514282 1.852833 
1 1 1  -23    8   43 o   10.764   0.5563  120.020   11.974  117.742   16.977  122.274   16.889   10.657   0.7965   10.870   0.7769 -0.2125187 1.112659 
1 1 1  -23    8   44 o   3.4161   0.8238   4.9578   8.7971 -14.8622   12.370   25.243   12.514   2.1375   1.0224   4.6948   1.2920 -2.557349 1.647633 
1 1 1  -23    8   45 o   10.652   0.5859  120.439   12.337  109.541   18.308  129.504   16.698   10.158   0.9012   11.145   0.7491 -0.9872885 1.171847 
1 1 1  -23    8   46 o   6.6993   0.8326   50.142   10.792   62.858   16.229   40.061   14.450   7.5552   1.0740   5.8434   1.2725 1.711810 1.665128 
1 1 1  -23    9    1 o   27.548   0.5301  761.697   29.199  771.750   40.961  751.310   41.636   27.735   0.7384   27.362   0.7608 0.3725109 1.060267 
1 1 1  -23    9    2 o   20.303   0.5161  413.556   20.955  414.688   29.394  412.388   29.882   20.332   0.7228   20.274   0.7369 0.5771446E-01 1.032272 
1 1 1  -23    9    3 f   7.9286   0.7803   64.765   11.823   49.839   16.581   80.204   16.863   6.9253   1.2428   8.9319   0.9440 -2.006624 1.560659 
1 1 1  -23    9    4 o   25.810   0.5174  668.255   26.686  631.728   37.462  705.884   38.023   25.092   0.7465   26.528   0.7167 -1.435352 1.034812 
1 1 1  -23    9    5 o   16.675   0.5258  279.133   17.526  273.896   25.091  284.122   24.490   16.521   0.7594   16.829   0.7276 -0.3079720 1.051696 
1 1 1  -23    9    6 o   20.303   0.5133  413.430   20.825  436.140   29.713  391.504   29.196   20.852   0.7125   19.754   0.7390 1.098135 1.026520 
1 1 1  -23    9    7 o   20.013   0.5046  402.185   20.175  387.716   28.825  416.079   28.247   19.658   0.7332   20.368   0.6934 -0.7098675 1.009139 
1 1 1  -23    9    8 o   14.801   0.5317  220.132   15.664  247.771   22.372  193.552   21.939   15.716   0.7118   13.885   0.7900 1.830631 1.063364 
1 1 1  -23    9    9 o   13.596   0.5371  185.939   14.562  179.447   21.207  191.731   20.031   13.369   0.7931   13.824   0.7245 -0.4545937 1.074228 
1 1 1  -23    9   10 o   16.479   0.5069  272.415   16.697  274.333   24.019  270.622   23.227   16.534   0.7263   16.424   0.7071 0.1107521 1.013708 
1 1 1  -23    9   11 o   12.353   0.5349  153.060   13.205  144.562   18.425  162.036   18.936   12.000   0.7677   12.706   0.7452 -0.7059927 1.069880 
1 1 1  -23    9   12 o   24.935   0.4935  622.809   24.587  588.978   34.071  659.568   35.515   24.229   0.7031   25.641   0.6926 -1.412119 0.9869203 
1 1 1  -23    9   13 o   30.908   0.5173  958.477   31.973  940.640   44.825  976.952   45.620   30.616   0.7321   31.201   0.7311 -0.5854874 1.034586 
1 1 1  -23    9   14 o   8.6908   0.6495   77.673   11.026   88.094   14.804   64.689   16.525   9.3666   0.7903   8.0150   1.0309 1.351669 1.298935 
1 1 1  -23    9   15 o   30.601   0.5102  939.845   31.213  944.452   43.623  935.012   44.681   30.679   0.7110   30.522   0.7319 0.1568470 1.020388 
1 1 1  -23    9   16 o   26.484   0.4875  703.643   25.811  697.514   35.903  710.198   37.133   26.365   0.6809   26.602   0.6979 -0.2363491 0.9750373 
1 1 1  -23    9   17 f   31.954   0.5127  1025.26   32.760  1020.04   45.878  1030.68   46.793   31.872   0.7197   32.036   0.7303 -0.1639271 1.025363 
1 1 1  -23    9   18 o   35.755   0.5410  1284.68   38.683  1272.60   54.570  1296.88   54.844   35.585   0.7667   35.924   0.7633 -0.3386841 1.081930 
1 1 1  -23    9   19 o   25.621   0.4825  658.961   24.719  680.138   35.073  638.061   34.844   26.032   0.6737   25.211   0.6910 0.8204899 0.9650658 
1 1 1  -23    9   20 o   26.611   0.6034  720.836   30.032  687.122   52.149  737.566   36.735   26.112   0.9986   27.110   0.6775 -0.9978981 1.206730 
1 1 1  -23    9   21 o   24.003   0.5902  583.595   26.528  568.543   46.237  590.980   32.388   23.744   0.9737   24.262   0.6675 -0.5177994 1.180472 
1 1 1  -23    9   22 o   15.590   0.6014  250.336   17.301  230.100   30.489  259.946   21.011   15.092   1.0101   16.088   0.6530 -0.9965067 1.202790 
1 1 1  -23    9   23 o   7.0035   0.9301   66.763   11.584   17.501   20.849   88.764   13.933   4.6119   1.7060   9.3951   0.7415 -4.783207 1.860142 
1 1 1  -23    9   24 o   39.067   0.6882  1531.94   50.729  1570.96   88.207  1512.66   62.010   39.372   1.1202   38.761   0.7999 0.6117630 1.376455 
1 1 1  -23    9   25 o   10.205   0.6350   98.233   12.446  131.042   21.619   81.967   15.222   11.391   0.9489   9.0184   0.8439 2.372786 1.269933 
1 1 1  -23    9   26 o   12.285   0.6284  153.451   14.287  149.049   25.420  155.484   17.273   12.134   1.0474   12.436   0.6945 -0.3015862 1.256776 
1 1 1  -23    9   27 o   14.328   0.6307  197.345   16.366  230.524   31.554  185.135   19.143   15.088   1.0457   13.568   0.7055 1.520612 1.261370 
1 1 1  -23    9   28 o   23.114   0.5680  514.914   24.919  612.591   44.107  469.117   30.201   24.633   0.8953   21.596   0.6992 3.036650 1.135982 
1 1 1  -23    9   29 o   9.4805   0.7613   78.735   13.016  122.676   26.337   64.534   14.972   10.973   1.2000   7.9877   0.9372 2.985596 1.522651 
1 1 1  -23    9   30 f   4.6483   1.0872   9.2383   11.293   44.497   23.891  -0.9075   12.816   6.4343   1.7908   2.8624   1.2334 3.571925 2.174442 
1 1 1  -23    9   31 o   12.660   0.7060  172.698   16.532  196.526   20.796  131.785   27.250   13.961   0.7448   11.359   1.1995 2.602514 1.411923 
1 1 1  -23    9   32 o   18.019   0.5856  326.407   20.216  322.014   25.132  334.460   34.029   17.875   0.7030   18.163   0.9368 -0.2877331 1.171212 
1 1 1  -23    9   33 o   20.443   0.6029  432.938   23.271  455.833   28.989  391.438   39.028   21.266   0.6816   19.620   0.9946 1.646252 1.205731 
1 1 1  -23    9   34 o   8.8325   0.7832   80.468   13.334   82.484   16.890   77.132   21.725   9.0086   0.9374   8.6564   1.2548 0.3522329 1.566322 
1 1 1  -23    9   35 o   10.545   0.5963  114.826   12.347   99.216   18.455  127.473   16.611   9.8666   0.9352   11.223   0.7400 -1.356633 1.192605 
1 1 1  -23    9   36 o   4.1998   1.0911   15.758   11.511   16.985   13.820   12.979   20.801   4.1385   1.4020   4.2611   1.6723 -0.1225772 2.182228 
1 1 1  -23    9   37 o   13.694   0.6796  202.768   16.831  220.910   20.492  165.158   29.504   14.767   0.6938   12.621   1.1689 2.146707 1.359292 
1 1 1  -23    9   38 o   4.6027   1.0336   23.281   11.849   32.971   14.255   1.6266   21.310   5.4926   1.3151   3.7127   1.5950 1.779920 2.067251 
1 1 1  -23    9   39 o   6.5933   0.9325   45.430   11.578   56.782   19.157   38.898   14.532   7.2064   1.3794   5.9801   1.2551 1.226311 1.864926 
1 1 1  -23    9   40 o   5.7680   0.9804   34.013   10.953   50.891   18.532   24.952   13.579   6.7748   1.4134   4.7611   1.3590 2.013656 1.960762 
1 1 1  -23    9   41 o   8.8749   0.7403   83.036   12.373   80.959   21.223   84.106   15.229   8.7187   1.2171   9.0311   0.8432 -0.3123884 1.480628 
1 1 1  -23    9   42 o   5.4476   1.0035   35.289   10.955   28.024   18.488   39.220   13.601   4.9427   1.6204   5.9524   1.1841 -1.009687 2.006920 
1 1 1  -23    9   43 o   10.604   0.5682  116.671   12.031  107.858   16.784  125.986   17.256   10.182   0.8242   11.026   0.7825 -0.8435421 1.136488 
1 1 1  -23    9   44 f   10.243   0.6522  110.847   13.347  106.108   18.385  116.128   19.408   10.014   0.9180   10.471   0.9268 -0.4566221 1.304436 
1 1 1  -23    9   45 o   5.7571   0.9744   39.597   11.152   45.673   15.501   33.077   16.056   6.2874   1.2763   5.2269   1.4728 1.060508 1.948878 
1 1 1  -23    9   46 o   13.197   0.7603  205.797   17.802  231.816   21.852  154.449   30.698   14.863   0.7351   11.530   1.3312 3.333043 1.520631 
1 1 1  -23   10    1 o   19.279   0.5206  372.732   20.067  361.498   27.952  384.681   28.827   18.980   0.7364   19.579   0.7362 -0.5991497 1.041240 
1 1 1  -23   10    2 o   29.160   0.5354  853.479   31.219  858.850   43.936  848.001   44.369   29.253   0.7510   29.066   0.7632 0.1870880 1.070738 
1 1 1  -23   10    3 o   14.127   0.5516  200.191   15.559  184.798   21.685  216.525   22.338   13.566   0.7992   14.688   0.7604 -1.121308 1.103191 
1 1 1  -23   10    4 o   33.002   0.5487  1093.26   36.212  1082.46   50.998  1104.26   51.428   32.837   0.7765   33.167   0.7753 -0.3292084 1.097314 
1 1 1  -23   10    5 o   22.504   0.5093  508.135   22.920  499.122   32.336  517.236   32.493   22.303   0.7249   22.705   0.7155 -0.4020748 1.018572 
1 1 1  -23   10    6 o   19.343   0.5096  375.303   19.712  380.986   28.249  369.911   27.519   19.486   0.7249   19.201   0.7166 0.2845688 1.019284 
1 1 1  -23   10    7 f   30.538   0.5295  936.004   32.339  938.782   45.632  933.200   45.838   30.584   0.7460   30.492   0.7516 0.9191322E-01 1.059009 
1 1 1  -23   10    8 o   4.4780   0.9380   17.269   10.146   35.103   15.142   2.7396   13.667   5.7770   1.3370   3.1789   1.3161 2.598137 1.876068 
1 1 1  -23   10    9 o   15.080   0.5143  227.939   15.490  246.034   22.305  211.083   21.527   15.659   0.7122   14.502   0.7422 1.156933 1.028656 
1 1 1  -23   10   10 o   5.9982   0.8898   37.611   10.331   40.763   14.950   34.730   14.292   6.2452   1.2406   5.7511   1.2759 0.4940882 1.779635 
1 1 1  -23   10   11 o   16.615   0.4931  276.715   16.335  247.664   22.710  307.858   23.514   15.710   0.7228   17.520   0.6711 -1.809577 0.9862960 
1 1 1  -23   10   12 o   13.593   0.5185  185.452   14.080  186.320   19.498  184.505   20.355   13.627   0.7154   13.558   0.7506 0.6881142E-01 1.036967 
1 1 1  -23   10   13 o   32.334   0.5303  1049.40   34.289  1030.55   48.408  1068.38   48.575   32.041   0.7554   32.626   0.7444 -0.5846405 1.060572 
1 1 1  -23   10   14 o   49.396   0.6543  2454.74   64.633  2478.75   91.264  2430.57   91.547   49.640   0.9193   49.152   0.9313 0.4885254 1.308547 
1 1 1  -23   10   15 o   17.857   0.6519  322.533   21.319  324.983   25.522  316.878   38.777   17.993   0.7092   17.721   1.0941 0.2719612 1.303846 
1 1 1  -23   10   16 o   33.014   0.7656  1099.09   50.521  1065.06   69.985  1136.11   73.005   32.483   1.0773   33.546   1.0881 -1.062725 1.531180 
1 1 1  -23   10   17 o   24.782   0.7143  618.016   35.348  596.149   48.352  643.120   51.807   24.315   0.9943   25.248   1.0260 -0.9329891 1.428699 
1 1 1  -23   10   18 o   19.709   0.5876  394.134   21.600  380.642   37.846  400.652   26.306   19.436   0.9736   19.981   0.6583 -0.5455322 1.175254 
1 1 1  -23   10   19 o   22.596   0.5930  520.925   24.888  492.519   43.687  534.572   30.282   22.109   0.9880   23.082   0.6560 -0.9732037 1.185921 
1 1 1  -23   10   20 o   11.014   0.6382  114.633   13.366  146.931   23.787   99.729   16.159   12.070   0.9853   9.9577   0.8114 2.112521 1.276417 
1 1 1  -23   10   21 o   11.521   0.6278  133.601   13.679  134.311   23.561  133.239   16.800   11.529   1.0218   11.512   0.7297 0.1703358E-01 1.255566 
1 1 1  -23   10   22 o   4.1092   0.9855   9.6224   9.8930   30.353   17.773   0.3158   11.908   5.3838   1.5602   2.8346   1.2043 2.549218 1.970940 
1 1 1  -23   10   23 o   8.3781   0.6351   69.720   10.552   83.549   16.004   59.086   14.034   9.1034   0.8790   7.6528   0.9169 1.450632 1.270185 
1 1 1  -23   10   24 o   20.342   0.4705  415.794   19.130  435.565   27.227  396.519   26.884   20.822   0.6538   19.863   0.6767 0.9584961 0.9409673 
1 1 1  -23   10   25 o   11.800   0.5427  139.019   12.701  166.889   18.824  115.732   17.207   12.880   0.7307   10.720   0.8026 2.160819 1.085427 
1 1 1  -23   10   26 o   23.508   0.5685  540.607   25.475  609.289   44.258  506.576   31.154   24.570   0.9006   22.446   0.6940 2.124544 1.136999 
1 1 1  -23   10   27 f   7.0487   0.9861   48.759   12.273   59.015   23.973   45.115   14.288   7.4253   1.6564   6.6720   1.0707 0.7533069 1.972297 
1 1 1  -23   10   28 o   21.349   0.5828  448.694   23.161  489.829   41.934  430.637   27.783   22.006   0.9528   20.693   0.6713 1.313076 1.165548 
1 1 1  -23   10   29 o   9.5348   0.8231   88.205   13.640  101.518   27.966   84.049   15.624   9.9460   1.4059   9.1236   0.8563 0.8224182 1.646139 
1 1 1  -23   10   30 o   15.166   0.6021  228.697   17.688  218.340   22.167  246.852   29.349   14.718   0.7531   15.615   0.9398 -0.8970547 1.204280 
1 1 1  -23   10   31 o   2.8872   0.9010  -3.8854   10.200  -0.0789   13.242  -9.4372   15.993   2.9502   1.2621   2.8242   1.2862 0.1260259 1.801986 
1 1 1  -23   10   32 o   19.165   0.5990  375.021   21.750  382.691   26.932  360.636   36.882   19.487   0.6910   18.843   0.9786 0.6430969 1.198031 
1 1 1  -23   10   33 f   11.528   0.7383  146.314   15.625  176.836   20.069   99.328   24.900   13.230   0.7584   9.8265   1.2670 3.403696 1.476653 
1 1 1  -23   10   34 o   9.1134   0.6621   84.003   12.032   91.459   17.878   77.831   16.266   9.4797   0.9430   8.7471   0.9298 0.7326288 1.324286 
1 1 1  -23   10   35 o   18.009   0.4904  327.671   17.653  336.598   25.505  319.463   24.457   18.243   0.6991   17.775   0.6879 0.4672356 0.9807888 
1 1 1  -23   10   36 o   4.6535   0.9331   24.335   11.404   39.680   13.646 -11.2129   20.769   6.1029   1.1604   3.2041   1.4617 2.898799 1.866297 
1 1 1  -23   10   37 o   9.9588   0.7881  108.665   14.036  118.132   16.971   88.171   24.970   10.772   0.7877   9.1454   1.3652 1.626660 1.576148 
1 1 1  -23   10   38 o   7.9892   1.0156   86.827   13.898  112.857   16.882   32.088   24.481   10.515   0.8027   5.4632   1.8659 5.051927 2.031265 
1 1 1  -23   10   39 o   6.1639   1.0702   43.238   12.506   45.088   15.078   39.160   22.388   6.4576   1.2119   5.8701   1.7643 0.5875034 2.140440 
1 1 1  -23   10   40 o   10.651   0.6809  116.454   14.398  127.838   22.039  107.977   19.017   11.088   0.9938   10.214   0.9309 0.8736620 1.361708 
1 1 1  -23   10   41 o   11.540   0.6756  137.842   15.314  144.973   24.277  133.130   19.735   11.745   1.0335   11.335   0.8705 0.4098549 1.351295 
1 1 1  -23   10   42 o   5.6101   1.0734   37.091   12.330   34.144   18.745   39.339   16.369   5.3768   1.6140   5.8434   1.4156 -0.4665608 2.146846 
1 1 1  -23   10   43 o   2.4761   0.8299 -11.2372   9.7198  -8.3210   11.228 -19.9564   19.415   2.2381   1.0402   2.7141   1.2934 -0.4759736 1.659788 
1 1 1  -23   10   44 o   8.5498   0.8415   74.181   13.787   57.400   16.858  108.068   23.956   7.2238   1.1668   9.8758   1.2129 -2.652050 1.683018 
1 1 1  -23   10   45 o   7.8398   1.0088   78.712   13.907   90.585   17.063   55.216   24.003   9.1958   0.9278   6.4837   1.7915 2.712004 2.017515 
1 1 1  -23   11    1 o   19.832   0.5182  394.378   20.533  371.303   28.622  418.849   29.474   19.233   0.7441   20.430   0.7213 -1.196634 1.036323 
1 1 1  -23   11    2 o   17.018   0.5244  290.713   17.804  264.601   24.905  318.008   25.462   16.234   0.7670   17.802   0.7152 -1.567705 1.048707 
1 1 1  -23   11    3 o   17.044   0.5248  291.501   17.886  282.269   25.097  301.030   25.497   16.769   0.7483   17.319   0.7361 -0.5493641 1.049682 
1 1 1  -23   11    4 o   5.6754   0.9559   33.907   10.698   32.891   15.179   34.909   15.079   5.5902   1.3686   5.7607   1.3349 -0.1704879 1.911850 
1 1 1  -23   11    5 o   18.404   0.5179  340.065   19.052  333.487   27.199  346.402   26.695   18.227   0.7461   18.580   0.7184 -0.3521366 1.035755 
1 1 1  -23   11    6 o   17.599   0.5191  310.486   18.259  324.866   26.317  297.138   25.355   17.992   0.7314   17.206   0.7368 0.7854061 1.038161 
1 1 1  -23   11    7 o   8.7606   0.6799   77.162   11.902   81.863   17.076   72.720   16.598   9.0208   0.9465   8.5004   0.9763 0.5203075 1.359787 
1 1 1  -23   11    8 o   11.997   0.5727  145.159   13.680  132.538   19.630  157.077   19.076   11.485   0.8546   12.509   0.7625 -1.024209 1.145328 
1 1 1  -23   11    9 o   11.074   0.6396  126.628   13.688  107.972   21.380  139.585   17.818   10.355   1.0324   11.792   0.7555 -1.437811 1.279271 
1 1 1  -23   11   10 o   35.482   0.5568  1264.00   39.507  1286.43   56.100  1241.93   55.645   35.795   0.7836   35.169   0.7911 0.6258392 1.113531 
1 1 1  -23   11   11 o   11.007   0.5811  121.497   12.753  124.207   18.864  119.215   17.307   11.118   0.8483   10.896   0.7942 0.2224913 1.162101 
1 1 1  -23   11   12 f   9.7305   0.7335   93.774   13.319   99.868   23.876   91.020   16.048   9.9439   1.2005   9.5171   0.8431 0.4268608 1.467019 
1 1 1  -23   11   13 o   18.805   0.6013  356.684   21.308  352.023   36.805  359.034   26.134   18.696   0.9843   18.915   0.6908 -0.2192745 1.202536 
1 1 1  -23   11   14 o   17.798   0.6202  329.264   20.493  288.759   35.224  349.990   25.197   16.921   1.0408   18.675   0.6746 -1.753489 1.240331 
1 1 1  -23   11   15 o   46.479   0.7940  2228.71   68.770  2052.12  119.027  2317.20   84.256   44.975   1.3233   47.984   0.8780 -3.009418 1.588031 
1 1 1  -23   11   16 o   12.690   0.6536  163.183   15.679  159.069   26.822  165.319   19.325   12.552   1.0684   12.827   0.7533 -0.2748909 1.307289 
1 1 1  -23   11   17 o   4.5315   0.9196   20.600   11.042 -10.0862   18.624   37.232   13.711   3.0974   1.4017   5.9657   1.1909 -2.868260 1.839260 
1 1 1  -23   11   18 o   19.513   0.5679  376.051   21.191  404.968   36.237  361.020   26.125   20.060   0.9032   18.965   0.6887 1.094503 1.135851 
1 1 1  -23   11   19 o   28.128   0.4944  794.628   27.814  791.288   39.383  797.952   39.286   28.069   0.7016   28.187   0.6969 -0.1187534 0.9888386 
1 1 1  -23   11   20 o   12.526   0.5069  158.133   12.654  143.572   17.954  172.507   17.838   11.949   0.7513   13.104   0.6806 -1.155347 1.013757 
1 1 1  -23   11   21 o   15.543   0.4705  242.949   14.609  253.986   20.536  231.642   20.786   15.903   0.6456   15.184   0.6845 0.7196054 0.9409509 
1 1 1  -23   11   22 o   13.902   0.4848  194.243   13.478  193.192   19.127  195.279   18.995   13.865   0.6898   13.940   0.6813 -0.7550240E-01 0.9695206 
1 1 1  -23   11   23 o   23.950   0.4729  576.464   22.645  593.135   32.098  559.943   31.953   24.297   0.6605   23.604   0.6768 0.6924057 0.9457429 
1 1 1  -23   11   24 o   2.7803   0.8396  -3.0128   8.8946 -14.2631   13.272   6.1599   11.984   2.3393   1.1012   3.2213   1.2677 -0.8820260 1.679192 
1 1 1  -23   11   25 o   16.477   0.4819  272.637   15.820  306.936   22.821  240.907   21.950   17.477   0.6529   15.477   0.7091 2.000272 0.9638897 
1 1 1  -23   11   26 o   11.520   0.7157  134.663   14.621  133.460   28.077  135.110   17.126   11.453   1.2258   11.587   0.7390 -0.1341562 1.431314 
1 1 1  -23   11   27 o   8.9513   0.8955   84.385   13.059   79.864   26.683   85.809   14.975   8.6764   1.5965   9.2261   0.8115 -0.5496349 1.790939 
1 1 1  -23   11   28 o   13.894   0.6435  185.267   16.442  220.455   30.970  171.458   19.402   14.741   1.0505   13.047   0.7435 1.693984 1.287024 
1 1 1  -23   11   29 o   33.298   0.6289  1101.46   39.756  1181.46   68.960  1061.64   48.656   34.136   1.0101   32.459   0.7495 1.677105 1.257771 
1 1 1  -23   11   30 o   16.842   0.6221  294.861   19.650  311.988   24.351  262.899   33.266   17.599   0.6918   16.084   1.0341 1.515232 1.244214 
1 1 1  -23   11   31 o   11.360   0.6994  135.817   15.120  150.321   19.338  113.007   24.251   12.200   0.7926   10.520   1.1526 1.679860 1.398829 
1 1 1  -23   11   32 f   13.881   0.6244  197.219   16.716  203.075   21.205  187.608   27.167   14.182   0.7476   13.580   1.0002 0.6019163 1.248740 
1 1 1  -23   11   33 o   14.614   0.6415  224.507   17.651  243.206   22.143  191.916   29.233   15.521   0.7133   13.708   1.0663 1.813395 1.282911 
1 1 1  -23   11   34 o   9.4275   0.6552   89.832   12.115  116.499   18.015   67.815   16.369   10.710   0.8410   8.1447   1.0049 2.565472 1.310372 
1 1 1  -23   11   35 f   4.2159   0.9164   17.589   9.5450   3.4151   14.196   29.283   12.895   3.2198   1.3378   5.2119   1.2526 -1.992029 1.832704 
1 1 1  -23   11   36 o   9.2343   0.7681   80.764   13.418   67.206   16.093  111.678   24.301   8.0908   0.9945   10.378   1.1708 -2.287072 1.536203 
1 1 1  -23   11   37 f   2.9079   0.9424  -9.5901   12.018  -8.5945   15.180 -11.2627   19.675   2.7324   1.2477   3.0834   1.4127 -0.3510242 1.884809 
1 1 1  -23   11   38 o   7.9049   1.0265   66.826   15.629   46.460   20.868   92.840   23.585   6.4194   1.6241   9.3905   1.2558 -2.971040 2.053004 
1 1 1  -23   11   39 o   12.058   0.7260  158.648   15.829  171.554   19.244  131.648   27.833   12.964   0.7422   11.152   1.2479 1.812220 1.451905 
1 1 1  -23   11   40 o   8.2244   0.9584   73.276   15.260   60.357   20.744   88.510   22.526   7.3353   1.4653   9.1134   1.2359 -1.778102 1.916876 
1 1 1  -23   11   41 o   4.6372   1.1748   23.123   13.705   23.391   17.837   22.738   21.411   4.6126   1.5920   4.6617   1.7279 -0.4917622E-01 2.349524 
1 1 1  -23   11   42 o   8.6759   0.9489   85.565   15.627   98.607   21.234   70.155   23.081   9.5919   1.1069   7.7600   1.5415 1.831891 1.897735 
1 1 1  -23   11   43 o   6.5794   1.0977   47.939   16.291   89.546   24.919   16.884   21.528   8.9021   1.3996   4.2568   1.6915 4.645230 2.195451 
1 1 1  -23   11   44 o   6.9186   0.8582   53.710   11.618   49.985   16.072   57.786   16.814   6.6005   1.2635   7.2366   1.1617 -0.6361752 1.716406 
1 1 1  -23   11   45 o   4.6837   1.0500   27.001   11.145   30.525   15.365   23.089   16.190   4.9826   1.4526   4.3848   1.5166 0.5977859 2.099975 
1 1 1  -23   12    1 o   3.4608   0.9828   5.1665   10.461   1.4139   14.329   9.4485   15.307   3.1715   1.3328   3.7501   1.4448 -0.5785809 1.965689 
1 1 1  -23   12    2 o   6.8254   0.8626   48.161   11.378   37.603   15.883   59.288   16.305   5.9794   1.3590   7.6714   1.0627 -1.692079 1.725203 
1 1 1  -23   12    3 o   23.223   0.5103  541.184   23.662  501.268   33.169  582.546   33.764   22.349   0.7421   24.097   0.7006 -1.748526 1.020545 
1 1 1  -23   12    4 o   13.432   0.5487  181.955   14.673  196.448   20.407  166.444   21.112   13.992   0.7293   12.873   0.8200 1.118659 1.097391 
1 1 1  -23   12    5 o   20.892   0.5261  436.527   21.937  462.759   32.286  414.030   29.899   21.472   0.7518   20.312   0.7360 1.160406 1.052107 
1 1 1  -23   12    6 o   25.863   0.5248  670.167   27.106  722.630   39.163  621.927   37.554   26.835   0.7297   24.892   0.7543 1.942905 1.049531 
1 1 1  -23   12    7 f   41.292   0.7428  1717.67   57.605  1717.04  100.469  1717.98   70.310   41.235   1.2183   41.350   0.8502 -0.1146088 1.485579 
1 1 1  -23   12    8 o   50.374   0.8170  2538.59   77.772  2626.31  135.100  2495.11   95.113   50.948   1.3259   49.799   0.9550 1.149174 1.633964 
1 1 1  -23   12    9 o   17.850   0.6414  318.961   21.035  324.104   38.371  316.751   25.150   17.933   1.0699   17.767   0.7078 0.1657181 1.282796 
1 1 1  -23   12   10 o   27.617   0.6205  753.135   32.374  808.445   56.761  726.468   39.413   28.332   1.0017   26.902   0.7325 1.430401 1.240978 
1 1 1  -23   12   11 o   15.215   0.6153  227.468   17.705  249.107   31.105  217.097   21.533   15.726   0.9890   14.705   0.7322 1.021005 1.230511 
1 1 1  -23   12   12 o   10.869   0.6897  117.183   14.019  124.192   25.000  113.968   16.931   11.089   1.1272   10.649   0.7949 0.4398518 1.379315 
1 1 1  -23   12   13 f   21.814   0.6216  495.128   25.187  432.588   43.195  527.347   31.004   20.706   1.0430   22.921   0.6763 -2.214705 1.243121 
1 1 1  -23   12   14 o   39.439   0.5747  1564.03   45.331  1547.09   63.945  1581.13   64.273   39.223   0.8151   39.654   0.8104 -0.4304008 1.149449 
1 1 1  -23   12   15 o   21.840   0.4861  478.809   21.233  480.726   30.141  476.919   29.917   21.883   0.6887   21.796   0.6863 0.8651924E-01 0.9722531 
1 1 1  -23   12   16 o   9.3996   0.6331   89.746   11.782   77.306   16.981  101.293   16.360   8.7606   0.9692   10.039   0.8149 -1.278061 1.266214 
1 1 1  -23   12   17 o   21.310   0.4831  456.113   20.571  480.096   29.116  432.210   29.068   21.872   0.6656   20.749   0.7005 1.123413 0.9662755 
1 1 1  -23   12   18 o   16.874   0.4902  286.039   16.540  289.934   23.310  282.088   23.474   16.991   0.6860   16.758   0.7004 0.2330017 0.9803488 
1 1 1  -23   12   19 o   22.292   0.4773  499.258   21.261  527.320   30.258  471.892   29.881   22.913   0.6603   21.671   0.6894 1.241934 0.9545916 
1 1 1  -23   12   20 o   33.845   0.5251  1153.09   35.509  1201.39   49.889  1103.50   50.551   34.569   0.7216   33.121   0.7631 1.448677 1.050260 
1 1 1  -23   12   21 o   31.658   0.5092  1008.01   32.229  1025.87   45.296  989.688   45.868   31.945   0.7090   31.371   0.7311 0.5736637 1.018375 
1 1 1  -23   12   22 f   25.054   0.4762  631.200   23.847  646.314   33.405  615.492   34.055   25.363   0.6585   24.745   0.6881 0.6174946 0.9524605 
1 1 1  -23   12   23 o   18.270   0.4703  335.552   17.175  330.566   24.605  340.289   23.984   18.135   0.6784   18.404   0.6516 -0.2684097 0.9406322 
1 1 1  -23   12   24 o   12.887   0.5087  167.115   13.094  165.839   18.978  168.273   18.089   12.838   0.7391   12.936   0.6992 -0.9806347E-01 1.017420 
1 1 1  -23   12   25 o   13.579   0.6267  174.771   15.737  216.036   29.542  158.422   18.595   14.612   1.0109   12.547   0.7410 2.065073 1.253415 
1 1 1  -23   12   26 o   9.9197   0.7521   82.958   13.606  153.964   26.396   57.263   15.879   12.323   1.0710   7.5166   1.0562 4.806219 1.504242 
1 1 1  -23   12   27 o   22.821   0.5703  504.197   24.645  590.319   43.718  464.078   29.839   24.167   0.9045   21.475   0.6947 2.692598 1.140519 
1 1 1  -23   12   28 f   26.094   0.5856  669.450   28.966  742.203   50.769  634.338   35.270   27.084   0.9372   25.103   0.7025 1.981213 1.171289 
1 1 1  -23   12   29 o   11.789   0.6705  141.512   15.150  143.292   18.970  138.378   25.172   11.915   0.7961   11.663   1.0791 0.2513075 1.340963 
1 1 1  -23   12   30 o   17.758   0.6192  330.391   20.470  353.628   25.294  286.288   34.847   18.738   0.6749   16.779   1.0384 1.959440 1.238487 
1 1 1  -23   12   31 o   15.037   0.6373  235.275   18.067  249.527   22.528  209.585   30.246   15.729   0.7161   14.344   1.0543 1.384884 1.274521 
1 1 1  -23   12   32 o   26.131   0.6116  697.043   29.995  706.822   36.733  677.474   51.963   26.471   0.6939   25.792   1.0074 0.6790047 1.223194 
1 1 1  -23   12   33 o   7.0053   0.9048   52.154   12.278   59.530   17.003   44.119   17.748   7.6180   1.1160   6.3926   1.4246 1.225378 1.809695 
1 1 1  -23   12   34 o   11.287   0.6119  129.629   13.798  121.105   19.308  138.525   19.724   10.904   0.8854   11.671   0.8450 -0.7673941 1.223889 
1 1 1  -23   12   35 o   3.5348   0.9729   6.9676   10.577   15.959   14.264  -4.0125   15.763   4.0727   1.4227   2.9969   1.3274 1.075800 1.945737 
1 1 1  -23   12   36 o   6.1210   1.0195   45.708   12.524   56.688   15.174   22.243   22.182   7.4156   1.0231   4.8264   1.7638 2.589149 2.039075 
1 1 1  -23   12   37 o   13.761   0.6350  192.946   16.507  190.195   20.211  198.456   28.606   13.671   0.7392   13.851   1.0326 -0.1801233 1.269906 
1 1 1  -23   12   38 o   13.131   0.6591  180.103   16.180  184.832   19.833  170.694   27.978   13.466   0.7364   12.796   1.0933 0.6702938 1.318152 
1 1 1  -23   12   39 o   11.147   0.6969  123.397   14.600  113.271   17.547  146.179   26.319   10.496   0.8359   11.799   1.1153 -1.302299 1.393793 
1 1 1  -23   12   40 o   18.327   0.6040  343.804   20.510  337.764   24.663  357.345   36.931   18.182   0.6782   18.472   0.9997 -0.2903595 1.208025 
1 1 1  -23   12   41 o   4.8901   1.0997   27.564   12.061   26.970   18.220   28.027   16.091   4.8521   1.6094   4.9282   1.4990 -0.7613087E-01 2.199400 
1 1 1  -23   12   42 o   12.843   0.6579  173.867   16.556  172.791   26.055  174.595   21.441   12.743   1.0223   12.944   0.8283 -0.2011023 1.315752 
1 1 1  -23   12   43 o   3.6617   1.0836   8.7505   12.600   6.1089   23.062   9.8745   15.043   3.8048   1.6470   3.5187   1.4087 0.2861388 2.167257 
1 1 1  -23   12   44 o   7.5510   0.8020   62.668   11.710   51.424   15.724   76.670   17.547   6.7094   1.2166   8.3927   1.0454 -1.683288 1.604058 
1 1 1  -23   12   45 f   5.3941   1.0559   36.917   11.827   40.168   15.352   32.169   18.551   5.7785   1.3523   5.0098   1.6220 0.7686386 2.111812 
1 1 1  -23   13    1 o   29.290   0.5472  861.416   32.050  880.070   45.721  843.394   44.939   29.602   0.7723   28.978   0.7754 0.6238728 1.094378 
1 1 1  -23   13    2 o   23.446   0.6333  551.421   28.014  557.333   48.559  548.472   34.297   23.518   1.0324   23.374   0.7337 0.1436424 1.266521 
1 1 1  -23   13    3 o   16.420   0.6582  275.305   20.184  259.810   35.054  282.990   24.686   16.051   1.0920   16.790   0.7352 -0.7394695 1.316397 
1 1 1  -23   13    4 f   22.321   0.6384  505.198   26.624  489.439   46.528  512.870   32.464   22.036   1.0557   22.605   0.7181 -0.5692177 1.276792 
1 1 1  -23   13    5 o   14.961   0.6678  213.546   18.527  256.652   34.440  195.990   21.979   15.954   1.0794   13.969   0.7867 1.985188 1.335639 
1 1 1  -23   13    6 o   10.624   0.8357  114.296   15.609  113.428   30.407  114.607   18.189   10.571   1.4382   10.677   0.8517 -0.1062145 1.671490 
1 1 1  -23   13    7 o   19.454   0.6330  371.715   22.702  403.812   41.811  358.297   27.033   20.014   1.0445   18.893   0.7154 1.121475 1.266047 
1 1 1  -23   13    8 o   9.7673   0.9781  114.755   14.846   69.346   28.376  131.870   17.420   8.0763   1.8024   11.458   0.7602 -3.382099 1.956177 
1 1 1  -23   13    9 o   18.167   0.6238  321.303   21.045  360.847   38.509  304.464   25.130   18.920   1.0177   17.414   0.7216 1.506077 1.247543 
1 1 1  -23   13   10 o   19.855   0.5074  394.242   20.079  443.820   29.348  350.609   27.532   21.026   0.6979   18.684   0.7368 2.342085 1.014860 
1 1 1  -23   13   11 f   19.861   0.5002  395.635   19.817  436.985   28.563  357.257   27.517   20.863   0.6845   18.859   0.7295 2.004030 1.000405 
1 1 1  -23   13   12 o   34.674   0.5475  1208.37   37.967  1212.44   53.707  1204.30   53.679   34.733   0.7731   34.615   0.7754 0.1174088 1.094964 
1 1 1  -23   13   13 o   34.691   0.5443  1209.41   37.758  1228.79   53.421  1190.06   53.376   34.970   0.7638   34.412   0.7755 0.5579720 1.088508 
1 1 1  -23   13   14 f   48.108   0.6419  2329.10   61.762  2298.72   87.064  2359.88   87.629   47.791   0.9109   48.424   0.9048 -0.6336288 1.283891 
1 1 1  -23   13   15 o   17.377   0.4949  303.579   17.168  284.815   24.400  321.975   24.160   16.842   0.7244   17.912   0.6744 -1.069902 0.9897307 
1 1 1  -23   13   16 o   20.371   0.4826  416.633   19.661  419.568   27.851  413.716   27.759   20.443   0.6812   20.299   0.6837 0.1433640 0.9651571 
1 1 1  -23   13   17 o   9.9722   0.6019  100.392   11.974   94.597   17.201  105.840   16.678   9.6892   0.8876   10.255   0.8132 -0.5659056 1.203779 
1 1 1  -23   13   18 o   35.693   0.5425  1281.81   38.716  1299.74   54.479  1263.52   55.031   35.948   0.7577   35.438   0.7764 0.5094910 1.084913 
1 1 1  -23   13   19 o   19.791   0.4776  393.924   18.884  410.461   26.532  376.945   26.884   20.215   0.6562   19.367   0.6940 0.8479538 0.9551716 
1 1 1  -23   13   20 o   30.284   0.5027  922.950   30.420  958.393   42.707  886.449   43.340   30.880   0.6915   29.689   0.7299 1.190184 1.005444 
1 1 1  -23   13   21 o   22.663   0.4683  516.495   21.208  534.312   29.768  498.132   30.221   23.063   0.6454   22.263   0.6787 0.7998466 0.9365808 
1 1 1  -23   13   22 o   9.9983   0.5775  100.699   11.543  100.898   16.585  100.511   16.075   10.007   0.8287   9.9898   0.8046 0.1704121E-01 1.155022 
1 1 1  -23   13   23 o   6.0207   0.8549   38.000   9.9273   40.794   14.475   35.518   13.641   6.2346   1.2045   5.8069   1.2136 0.4277139 1.709850 
1 1 1  -23   13   24 o   22.180   0.5747  487.783   24.140  520.314   42.058  471.799   29.480   22.698   0.9265   21.663   0.6804 1.034798 1.149497 
1 1 1  -23   13   25 o   12.000   0.6690  137.805   14.844  166.029   27.747  126.489   17.570   12.795   1.0843   11.205   0.7840 1.589540 1.338060 
1 1 1  -23   13   26 o   29.601   0.6034  872.612   33.942  922.665   58.577  847.312   41.647   30.191   0.9701   29.011   0.7178 1.179398 1.206779 
1 1 1  -23   13   27 o   21.718   0.5714  456.949   23.521  534.456   41.645  420.642   28.503   22.993   0.9056   20.443   0.6971 2.549507 1.142850 
1 1 1  -23   13   28 o   12.142   0.8203  147.536   19.735  173.729   30.453  128.574   25.912   13.053   1.1665   11.232   1.1535 1.821337 1.640550 
1 1 1  -23   13   29 o   34.941   0.6857  1263.36   44.378  1307.95   54.042  1171.02   77.765   36.008   0.7504   33.874   1.1479 2.133915 1.371387 
1 1 1  -23   13   30 o   14.612   0.7480  229.696   18.836  243.796   22.103  192.290   36.001   15.550   0.7107   13.674   1.3164 1.875782 1.495997 
1 1 1  -23   13   31 o   15.118   0.6875  236.075   18.578  240.873   21.968  224.029   34.809   15.451   0.7109   14.786   1.1771 0.6643963 1.375083 
1 1 1  -23   13   32 o   21.811   0.6927  480.217   30.218  480.217   30.218   0.0000   0.0000   21.811   0.6927  ?   ?       ?      ? 
1 1 1  -23   13   33 o   6.2761   1.0690   40.052   12.996   30.559   16.207   57.145   21.749   5.3127   1.4737   7.2394   1.5489 -1.926697 2.137971 
1 1 1  -23   13   34 o   19.587   0.5955  391.816   22.105  394.758   27.294  386.207   37.686   19.750   0.6910   19.424   0.9701 0.3266506 1.191029 
1 1 1  -23   13   35 o   5.4535   0.8939   36.082   12.668   60.965   15.473 -14.5134   22.063   7.7009   1.0046   3.2061   1.4788 4.494789 1.787752 
1 1 1  -23   13   36 o   13.171   0.6672  178.575   16.464  179.044   20.087  177.614   28.741   13.261   0.7573   13.081   1.0986 0.1806459 1.334332 
1 1 1  -23   13   37 o   12.344   0.6637  149.429   15.489  135.379   18.690  180.243   27.678   11.507   0.8121   13.181   1.0499 -1.673730 1.327373 
1 1 1  -23   13   38 o   17.725   0.6089  319.915   20.183  314.227   24.455  332.063   35.740   17.565   0.6961   17.886   0.9991 -0.3205547 1.217737 
1 1 1  -23   13   39 o   17.187   0.5952  299.263   19.147  289.889   23.150  319.566   34.068   16.854   0.6868   17.519   0.9723 -0.6654339 1.190398 
1 1 1  -23   13   40 o   13.402   0.6675  189.484   16.288  191.478   19.485  184.860   29.678   13.652   0.7137   13.153   1.1282 0.4986391 1.334975 
1 1 1  -23   13   41 o   19.026   0.6039  379.602   22.077  369.219   36.322  385.685   27.801   18.705   0.9709   19.348   0.7185 -0.6434021 1.207846 
1 1 1  -23   13   42 f   8.7237   0.9248   88.590   14.370   75.297   24.485   95.574   17.749   7.9422   1.5968   9.5052   0.9336 -1.563009 1.849698 
1 1 1  -23   13   43 o   4.7461   1.1736   23.308   13.268   40.952   23.291   14.830   16.144   5.6225   1.8172   3.8698   1.4856 1.752695 2.347169 
1 1 1  -23   13   44 o   4.8288   0.9580   26.242   11.120   7.3550   15.322   47.258   16.163   3.3349   1.3881   6.3227   1.3207 -2.987830 1.916031 
1 1 1  -23   14    1 o   20.048   0.6396  406.920   24.102  397.972   41.745  411.393   29.519   19.858   1.0511   20.238   0.7293 -0.3797588 1.279292 
1 1 1  -23   14    2 o   11.514   0.7365  134.104   15.866  132.747   27.804  134.759   19.320   11.452   1.2139   11.575   0.8345 -0.1230698 1.473091 
1 1 1  -23   14    3 f   11.272   0.7581  128.472   15.820  127.627   28.290  128.857   19.082   11.225   1.2602   11.319   0.8429 -0.9411621E-01 1.516112 
1 1 1  -23   14    4 o   28.463   0.6512  812.782   34.827  824.471   60.904  807.102   42.453   28.581   1.0655   28.345   0.7489 0.2366867 1.302308 
1 1 1  -23   14    5 o   15.295   0.5534  233.297   16.857  256.207   25.266  214.918   22.631   15.965   0.7913   14.624   0.7737 1.341277 1.106709 
1 1 1  -23   14    6 o   3.4212   0.9286   4.0640   10.467 -18.9014   17.466   16.933   13.075   2.6801   1.2621   4.1623   1.3626 -1.482226 1.857294 
1 1 1  -23   14    7 o   24.555   0.5140  605.266   25.227  615.027   36.430  596.272   34.968   24.744   0.7361   24.366   0.7175 0.3774529 1.027990 
1 1 1  -23   14    8 o   6.5154   0.9328   49.329   11.606   24.402   18.507   65.487   14.900   4.9674   1.6208   8.0635   0.9239 -3.096119 1.865679 
1 1 1  -23   14    9 o   28.790   0.5222  832.505   30.062  840.307   43.037  825.070   42.010   28.921   0.7441   28.659   0.7329 0.2614269 1.044412 
1 1 1  -23   14   10 o   11.061   0.6031  124.215   13.146  115.663   19.981  130.744   17.458   10.716   0.9323   11.407   0.7652 -0.6905489 1.206113 
1 1 1  -23   14   11 o   33.834   0.5433  1150.17   36.757  1176.13   52.082  1124.41   51.884   34.216   0.7611   33.452   0.7755 0.7637444 1.086573 
1 1 1  -23   14   12 o   7.3860   0.7443   54.318   10.913   64.433   16.439   46.349   14.592   7.9943   1.0282   6.7777   1.0765 1.216646 1.488615 
1 1 1  -23   14   13 o   12.661   0.5369  160.200   13.539  182.480   19.875  140.909   18.494   13.480   0.7372   11.842   0.7809 1.637598 1.073888 
1 1 1  -23   14   14 o   17.873   0.4905  320.245   17.518  337.751   25.328  304.191   24.254   18.341   0.6905   17.405   0.6968 0.9356766 0.9809431 
1 1 1  -23   14   15 o   12.673   0.5401  161.415   13.682  169.618   19.581  153.588   19.127   12.989   0.7538   12.358   0.7739 0.6307936 1.080285 
1 1 1  -23   14   16 o   11.475   0.5640  132.909   12.890  119.352   18.264  146.364   18.194   10.886   0.8388   12.064   0.7541 -1.177236 1.127958 
1 1 1  -23   14   17 o   18.646   0.4825  349.308   17.993  353.541   25.506  345.115   25.385   18.759   0.6798   18.533   0.6848 0.2255249 0.9649931 
1 1 1  -23   14   18 o   3.5453   0.9566   8.7830   9.4900   11.567   13.465   6.0348   13.377   3.7447   1.3733   3.3459   1.3321 0.3987741 1.913276 
1 1 1  -23   14   19 o   22.988   0.4804  531.162   22.083  537.730   31.057  524.444   31.407   23.133   0.6713   22.843   0.6875 0.2902622 0.9608341 
1 1 1  -23   14   20 o   28.525   0.6248  816.708   32.810  810.576   39.291  830.836   59.637   28.396   0.6918   28.655   1.0406 -0.2583694 1.249603 
1 1 1  -23   14   21 o   18.024   0.4632  326.510   16.692  330.792   23.431  322.099   23.784   18.146   0.6456   17.903   0.6642 0.2424488 0.9263259 
1 1 1  -23   14   22 o   26.588   0.4848  710.723   25.781  709.994   36.314  711.464   36.608   26.575   0.6832   26.602   0.6881 -0.2648735E-01 0.9696658 
1 1 1  -23   14   23 o   14.976   0.4952  225.605   14.824  235.558   21.020  215.758   20.908   15.306   0.6867   14.645   0.7138 0.6606340 0.9904788 
1 1 1  -23   14   24 o   9.4902   0.8013   94.315   13.397   85.262   25.341   97.826   15.783   9.1279   1.3881   9.8525   0.8010 -0.7246628 1.602637 
1 1 1  -23   14   25 o   26.020   0.5805  669.393   28.753  727.020   49.736  640.465   35.239   26.813   0.9275   25.227   0.6984 1.586071 1.161018 
1 1 1  -23   14   26 o   35.147   0.6518  1241.45   43.687  1275.21   74.331  1223.64   53.998   35.452   1.0484   34.841   0.7749 0.6100273 1.303658 
1 1 1  -23   14   27 o   18.230   0.6181  340.923   21.228  320.752   36.198  351.497   26.207   17.778   1.0180   18.683   0.7014 -0.9043751 1.236265 
1 1 1  -23   14   28 o   15.561   0.6856  245.619   19.003  245.540   22.298  245.827   36.321   15.608   0.7143   15.515   1.1705 0.9331417E-01 1.371273 
1 1 1  -23   14   29 o   7.7444   1.0131   60.974   15.691   60.974   15.691   0.0000   0.0000   7.7444   1.0131  ?   ?       ?      ? 
1 1 1  -23   14   30 o   23.657   0.6896  564.320   32.626  564.320   32.626   0.0000   0.0000   23.657   0.6896  ?   ?       ?      ? 
1 1 1  -23   14   31 o   9.5382   0.9402   92.516   17.936   92.516   17.936   0.0000   0.0000   9.5382   0.9402  ?   ?       ?      ? 
1 1 1  -23   14   32 o   17.986   0.5960  330.149   20.304  333.548   25.071  323.671   34.612   18.167   0.6900   17.804   0.9720 0.3627415 1.192022 
1 1 1  -23   14   33 o   7.5596   1.0100   69.329   13.723   85.974   17.061   38.820   23.098   9.1752   0.9297   5.9441   1.7933 3.231138 2.019972 
1 1 1  -23   14   34 o   8.4576   0.7385   73.327   12.466   67.703   17.060   79.771   18.260   8.1092   1.0519   8.8059   1.0368 -0.6967268 1.476977 
1 1 1  -23   14   35 o   6.4497   0.9053   43.700   11.423   34.147   15.261   55.869   17.225   5.5786   1.3763   7.3208   1.1764 -1.742202 1.810591 
1 1 1  -23   14   36 o   2.9747   0.8834  -7.8140   10.086 -24.0163   13.403   13.340   15.315   2.0403   0.9966   3.9091   1.4589 -1.868805 1.766817 
1 1 1  -23   14   37 f   9.1645   0.6702   86.531   12.203   84.919   16.285   88.597   18.429   9.0827   0.8965   9.2463   0.9966 -0.1635590 1.340456 
1 1 1  -23   14   38 o   9.8642   0.7692  102.364   13.912  102.888   16.703  101.175   25.139   10.000   0.8351   9.7282   1.2920 0.2719021 1.538449 
1 1 1  -23   14   39 o   12.979   0.6572  172.305   15.716  167.169   18.767  184.363   28.753   12.760   0.7354   13.198   1.0893 -0.4371500 1.314320 
1 1 1  -23   14   40 o   3.7021   0.9911   12.409   10.491   18.265   12.589  -0.9041   18.981   4.0873   1.3370   3.3170   1.4635 0.7703106 1.982241 
1 1 1  -23   14   41 o   7.4328   0.9397   63.887   13.213   51.550   20.148   73.196   17.502   6.5934   1.5534   8.2723   1.0579 -1.678823 1.879421 
1 1 1  -23   14   42 o   5.6530   1.1471   40.907   13.647   31.899   24.050   45.185   16.574   5.0902   1.8402   6.2158   1.3701 -1.125600 2.294230 
1 1 1  -23   14   43 o   5.4371   1.1855   34.455   13.497   49.794   23.901   27.273   16.354   6.1363   1.8181   4.7379   1.5218 1.398322 2.370970 
1 1 1  -23   14   44 o   5.7386   1.0452   45.067   14.699   10.406   24.417   64.768   18.408   3.9298   1.6978   7.5475   1.2195 -3.617733 2.090424 
1 1 1  -23   15    1 o   12.038   0.6296  147.361   14.991  131.264   22.077  161.133   20.420   11.414   0.9671   12.661   0.8064 -1.246511 1.259164 
1 1 1  -23   15    2 o   13.450   0.5834  183.442   15.541  167.792   23.015  196.559   21.071   12.912   0.8912   13.988   0.7532 -1.075846 1.166864 
1 1 1  -23   15    3 o   25.191   0.5154  637.316   25.956  615.186   36.543  659.848   36.874   24.748   0.7383   25.634   0.7193 -0.8854942 1.030743 
1 1 1  -23   15    4 o   8.5055   0.7013   72.910   11.910   78.777   17.030   67.295   16.662   8.8423   0.9630   8.1688   1.0198 0.6734676 1.402636 
1 1 1  -23   15    5 o   21.986   0.5210  484.646   22.879  501.727   33.415  469.571   31.392   22.349   0.7476   21.623   0.7259 0.7252331 1.042002 
1 1 1  -23   15    6 o   23.145   0.5204  536.482   24.054  576.594   35.042  500.743   33.077   23.961   0.7312   22.328   0.7407 1.632833 1.040842 
1 1 1  -23   15    7 o   38.456   0.5833  1486.79   44.853  1521.55   63.598  1452.38   63.267   38.905   0.8174   38.007   0.8323 0.8982925 1.166547 
1 1 1  -23   15    8 o   16.213   0.5368  264.266   17.257  262.413   26.132  265.699   22.982   16.158   0.8086   16.269   0.7063 -0.1106205 1.073660 
1 1 1  -23   15    9 o   16.158   0.5253  260.900   16.925  279.214   25.127  245.689   22.900   16.673   0.7535   15.642   0.7320 1.031034 1.050534 
1 1 1  -23   15   10 o   9.6126   0.6469   92.878   12.324   93.986   18.782   92.040   16.331   9.6587   0.9723   9.5664   0.8535 0.9236908E-01 1.293785 
1 1 1  -23   15   11 o   21.125   0.4949  447.979   20.896  450.050   30.119  446.057   29.015   21.170   0.7114   21.079   0.6883 0.9131241E-01 0.9898077 
1 1 1  -23   15   12 o   25.259   0.5009  641.089   25.295  630.268   36.014  651.624   35.535   25.047   0.7189   25.471   0.6975 -0.4242535 1.001708 
1 1 1  -23   15   13 o   12.038   0.5529  147.795   13.125  125.664   19.163  167.353   18.014   11.170   0.8577   12.906   0.6979 -1.735823 1.105799 
1 1 1  -23   15   14 o   16.606   0.4914  276.774   16.311  287.612   23.563  266.804   22.600   16.918   0.6964   16.295   0.6935 0.6231422 0.9827965 
1 1 1  -23   15   15 o   9.0600   0.6484   83.444   11.651   73.223   16.799   92.917   16.173   8.5152   0.9864   9.6049   0.8419 -1.089750 1.296833 
1 1 1  -23   15   16 o   25.156   0.4905  635.878   24.679  629.233   34.684  642.691   35.122   25.023   0.6931   25.288   0.6944 -0.2659321 0.9810920 
1 1 1  -23   15   17 o   28.603   0.5012  822.482   28.669  819.555   40.421  825.445   40.668   28.552   0.7079   28.654   0.7096 -0.1020222 1.002324 
1 1 1  -23   15   18 o   30.334   0.5094  925.387   30.899  928.264   43.351  922.416   44.052   30.383   0.7134   30.284   0.7273 0.9916115E-01 1.018786 
1 1 1  -23   15   19 o   21.934   0.4774  483.302   20.936  465.115   29.301  502.271   29.924   21.512   0.6811   22.356   0.6693 -0.8446732 0.9548514 
1 1 1  -23   15   20 o   19.971   0.4690  400.214   18.717  387.471   25.815  414.337   27.178   19.637   0.6573   20.304   0.6693 -0.6675835 0.9380612 
1 1 1  -23   15   21 f   17.086   0.5688  280.947   18.178  259.291   21.746  331.181   33.120   16.060   0.6770   18.112   0.9143 -2.051405 1.137669 
1 1 1  -23   15   22 o   21.128   0.4810  448.696   20.314  445.063   28.227  452.599   29.258   21.041   0.6708   21.216   0.6896 -0.1742325 0.9619740 
1 1 1  -23   15   23 o   4.1196   1.1172   12.235   12.265   12.173   21.726   12.264   14.860   4.3521   1.7087   3.8870   1.4398 0.4651051 2.234411 
1 1 1  -23   15   24 o   14.126   0.6477  200.848   17.526  204.790   29.478  198.691   21.797   14.211   1.0372   14.040   0.7762 0.1702051 1.295485 
1 1 1  -23   15   25 o   9.5632   0.9338   93.386   16.951  126.581   25.559   67.317   22.650   11.154   1.1458   7.9729   1.4747 3.180667 1.867513 
1 1 1  -23   15   26 o   16.272   0.7047  266.801   22.851  299.079   33.806  239.645   31.008   17.175   0.9842   15.369   1.0088 1.806292 1.409356 
1 1 1  -23   15   27 o   17.785   0.9877  321.107   35.134  321.107   35.134   0.0000   0.0000   17.785   0.9877  ?   ?       ?      ? 
1 1 1  -23   15   28 o   11.331   0.8278  129.809   18.758  129.809   18.758   0.0000   0.0000   11.331   0.8278  ?   ?       ?      ? 
1 1 1  -23   15   29 f   27.616   0.7041  769.219   38.890  769.219   38.890   0.0000   0.0000   27.616   0.7041  ?   ?       ?      ? 
1 1 1  -23   15   30 o   4.0413   1.4391   14.916   14.652   14.916   14.652   0.0000   0.0000   4.0413   1.4391  ?   ?       ?      ? 
1 1 1  -23   15   31 o   18.621   0.4954  349.766   18.432  335.094   25.384  366.133   26.809   18.209   0.6970   19.032   0.7043 -0.8225670 0.9908892 
1 1 1  -23   15   32 o   5.2792   1.0301   30.258   11.188   30.775   14.923   29.595   16.908   5.3269   1.3871   5.2315   1.5234 0.9532642E-01 2.060245 
1 1 1  -23   15   33 o   14.675   0.5360  218.123   15.713  206.747   21.655  230.773   22.836   14.272   0.7587   15.079   0.7572 -0.8068953 1.071909 
1 1 1  -23   15   34 o   13.910   0.5568  196.645   15.472  185.343   21.361  209.117   22.439   13.489   0.7918   14.330   0.7829 -0.8419123 1.113518 
1 1 1  -23   15   35 o   7.2974   0.7827   54.866   11.326   51.779   14.916   59.071   17.408   7.0698   1.0549   7.5250   1.1567 -0.4551015 1.565453 
1 1 1  -23   15   36 o   19.014   0.4971  366.922   18.878  347.411   25.935  388.906   27.530   18.478   0.7018   19.550   0.7041 -1.071289 0.9941098 
1 1 1  -23   15   37 o   13.887   0.5456  199.561   14.966  217.129   20.276  178.537   22.182   14.596   0.6946   13.177   0.8417 1.418520 1.091273 
1 1 1  -23   15   38 o   2.8785   0.9027  -2.4593   10.160   2.4527   12.198 -13.5821   18.356   2.9159   1.2278   2.8411   1.3236 0.7477951E-01 1.805377 
1 1 1  -23   15   39 o   6.5715   1.0126   53.880   11.996   60.249   14.100   37.188   22.827   7.5809   0.9300   5.5620   1.7991 2.018972 2.025288 
1 1 1  -23   15   40 o   6.8888   0.9578   50.033   11.799   44.092   13.944   65.009   22.139   6.3199   1.1454   7.4578   1.5355 -1.137897 1.915635 
1 1 1  -23   15   41 o   9.9687   0.7517  100.084   14.411   82.537   17.657  135.096   24.942   8.7845   1.0050   11.153   1.1182 -2.368236 1.503454 
1 1 1  -23   15   42 o   3.8842   1.1178   9.2779   12.875   24.722   23.203   2.4076   15.476   4.6462   1.7817   3.1222   1.3503 1.523984 2.235560 
1 1 1  -23   15   43 o   7.5987   1.0231   67.144   14.120   75.450   25.508   63.475   16.954   7.6471   1.7106   7.5502   1.1227 0.9687090E-01 2.046155 
1 1 1  -23   16    1 o   9.1346   0.7026   83.801   12.737   86.710   19.390   81.593   16.892   9.2694   1.0459   8.9998   0.9385 0.2696571 1.405244 
1 1 1  -23   16    2 o   7.0325   0.8719   50.701   11.941   52.281   17.907   49.437   16.024   7.0714   1.3146   6.9935   1.1456 0.7781553E-01 1.743710 
1 1 1  -23   16    3 o   24.665   0.5147  610.858   25.387  599.687   35.618  622.393   36.193   24.436   0.7288   24.894   0.7269 -0.4585743 1.029366 
1 1 1  -23   16    4 o   27.573   0.5256  763.772   28.981  755.270   41.115  772.168   40.858   27.420   0.7497   27.727   0.7368 -0.3071976 1.051171 
1 1 1  -23   16    5 o   27.463   0.5266  757.327   28.918  774.147   41.432  741.350   40.380   27.760   0.7462   27.166   0.7432 0.5938969 1.053193 
1 1 1  -23   16    6 o   32.085   0.5466  1034.24   35.073  1053.63   50.122  1015.64   49.095   32.379   0.7740   31.790   0.7722 0.5887489 1.093287 
1 1 1  -23   16    7 o   13.322   0.5644  177.096   14.954  190.855   22.643  166.454   19.914   13.775   0.8219   12.869   0.7737 0.9064913 1.128794 
1 1 1  -23   16    8 o   4.6150   0.9772   22.427   10.670   5.4830   17.635   32.210   13.401   3.6992   1.5092   5.5307   1.2419 -1.831449 1.954455 
1 1 1  -23   16    9 o   17.546   0.5134  307.770   17.969  336.757   26.511  283.138   24.439   18.306   0.7241   16.785   0.7280 1.520952 1.026781 
1 1 1  -23   16   10 o   12.299   0.5568  151.096   13.627  162.909   20.557  141.835   18.202   12.723   0.8079   11.875   0.7664 0.8477011 1.113522 
1 1 1  -23   16   11 o   23.394   0.4955  549.791   23.171  575.105   33.076  525.395   32.470   23.924   0.6913   22.864   0.7101 1.060343 0.9909876 
1 1 1  -23   16   12 o   13.055   0.5305  171.334   13.830  172.416   20.151  170.370   19.017   13.092   0.7696   13.018   0.7304 0.7405281E-01 1.061048 
1 1 1  -23   16   13 o   4.9752   0.9357   24.489   9.8322   38.333   15.054   14.190   12.984   6.0297   1.2875   3.9207   1.3580 2.109050 1.871303 
1 1 1  -23   16   14 o   21.615   0.4834  469.515   20.893  465.311   29.699  473.633   29.397   21.518   0.6901   21.712   0.6770 -0.1935787 0.9667233 
1 1 1  -23   16   15 o   4.3106   0.9750   18.636   9.4862   17.125   14.350   19.810   12.643   4.2298   1.4287   4.3914   1.3271 -0.1616616 1.949970 
1 1 1  -23   16   16 o   35.162   0.5439  1245.47   38.208  1300.47   53.773  1189.40   54.300   35.953   0.7478   34.371   0.7899 1.581627 1.087749 
1 1 1  -23   16   17 o   19.863   0.4833  396.770   19.190  404.535   26.870  388.686   27.416   20.064   0.6696   19.663   0.6972 0.4010181 0.9666638 
1 1 1  -23   16   18 o   16.949   0.5065  288.655   17.138  285.029   23.452  292.809   25.105   16.837   0.6964   17.060   0.7358 -0.2229290 1.013094 
1 1 1  -23   16   19 o   26.250   0.4944  692.793   25.943  689.611   36.112  696.187   37.295   26.190   0.6894   26.310   0.7088 -0.1205597 0.9887638 
1 1 1  -23   16   20 o   19.424   0.4813  378.687   18.651  370.925   25.375  387.809   27.508   19.211   0.6604   19.637   0.7004 -0.4262295 0.9626584 
1 1 1  -23   16   21 o   2.0162   0.6945 -22.0520   8.9025 -13.6091   10.695 -41.1044   16.066   2.0236   0.9631   2.0088   1.0009 0.1480675E-01 1.389073 
1 1 1  -23   16   22 o   8.0702   0.9920   67.050   15.627   73.061   23.736   62.452   20.761   8.4435   1.4056   7.6970   1.4002 0.7464867 1.984029 
1 1 1  -23   16   23 o   9.8338   0.8664  100.392   16.544   90.201   25.951  107.368   21.473   9.3796   1.3834   10.288   1.0436 -0.9085388 1.732860 
1 1 1  -23   16   24 o   35.197   0.7495  1258.43   52.713  1316.06   74.391  1200.32   74.704   36.020   1.0326   34.374   1.0866 1.646442 1.499036 
1 1 1  -23   16   25 o   8.0050   1.0536   65.267   16.303   88.955   25.281   48.403   21.331   9.3071   1.3582   6.7029   1.6111 2.604223 2.107205 
1 1 1  -23   16   26 o   18.757   0.6725  356.380   25.204  378.854   36.251  335.352   35.065   19.332   0.9376   18.181   0.9643 1.150854 1.344969 
1 1 1  -23   16   27 o   19.961   0.6288  388.539   22.704  369.679   26.606  439.072   43.550   19.152   0.6946   20.770   1.0484 -1.617573 1.257609 
1 1 1  -23   16   28 o   5.3992   1.1748   31.896   13.343   35.748   15.363   20.069   26.920   5.7766   1.3534   5.0219   1.9207 0.7546577 2.349649 
1 1 1  -23   16   29 o   29.312   0.6347  848.410   34.459  811.332   41.142  935.560   63.075   28.344   0.7258   30.280   1.0415 -1.935839 1.269461 
1 1 1  -23   16   30 o   19.326   0.6338  373.300   22.405  363.751   26.600  396.615   41.566   18.972   0.7010   19.680   1.0561 -0.7077808 1.267562 
1 1 1  -23   16   31 o   15.688   0.5234  249.557   16.378  252.411   22.441  246.303   23.959   15.792   0.7105   15.584   0.7687 0.2081747 1.046784 
1 1 1  -23   16   32 f   19.794   0.5053  397.756   19.954  412.434   27.633  381.760   28.846   20.187   0.6844   19.401   0.7434 0.7860489 1.010516 
1 1 1  -23   16   33 o   10.073   0.6384  103.972   12.810  104.862   17.398  102.919   18.930   10.132   0.8586   10.015   0.9451 0.1165915 1.276852 
1 1 1  -23   16   34 o   4.3859   0.9119   13.868   10.689  -7.3398   14.320   40.555   16.063   2.6871   1.2211   6.0847   1.3548 -3.397663 1.823886 
1 1 1  -23   16   35 o   19.521   0.4989  387.100   19.444  378.939   26.580  396.493   28.517   19.308   0.6883   19.734   0.7225 -0.4259415 0.9978967 
1 1 1  -23   16   36 o   19.235   0.4951  376.418   19.032  362.428   26.286  391.834   27.594   18.861   0.6968   19.608   0.7036 -0.7467041 0.9902732 
1 1 1  -23   16   37 o   7.7671   0.7493   62.632   11.578   55.916   15.483   71.150   17.437   7.2995   1.0606   8.2347   1.0588 -0.9351983 1.498596 
1 1 1  -23   16   38 o   10.486   0.6006  113.481   12.502  108.503   16.555  120.086   19.071   10.238   0.8085   10.733   0.8885 -0.4948502 1.201268 
1 1 1  -23   16   39 o   9.9816   0.7314  101.268   13.434   94.509   15.913  118.039   25.065   9.5295   0.8349   10.434   1.2011 -0.9043322 1.462819 
1 1 1  -23   16   40 o   6.3489   1.0008   46.185   11.341   46.119   13.202   46.372   22.151   6.5789   1.0034   6.1189   1.7320 0.4600143 2.001610 
1 1 1  -23   16   41 o   5.6372   0.9765   42.504   13.118   61.224   16.182   6.6265   22.402   7.5020   1.0785   3.7723   1.6281 3.729722 1.952905 
1 1 1  -23   16   42 o   12.194   0.7414  158.290   17.038  176.259   30.053  149.779   20.684   12.529   1.1994   11.859   0.8720 0.6695833 1.482874 
1 1 1  -23   17    1 o   20.126   0.5347  406.659   21.502  428.197   31.185  387.142   29.686   20.634   0.7557   19.619   0.7566 1.014210 1.069315 
1 1 1  -23   17    2 o   16.750   0.5403  281.910   18.051  286.033   26.612  278.397   24.566   16.860   0.7892   16.640   0.7382 0.2200680 1.080634 
1 1 1  -23   17    3 o   12.096   0.5637  147.415   13.603  160.327   19.319  134.717   19.158   12.625   0.7651   11.567   0.8281 1.057977 1.127473 
1 1 1  -23   17    4 o   16.413   0.5239  271.784   17.138  251.929   24.599  290.513   23.891   15.824   0.7772   17.002   0.7026 -1.178010 1.047728 
1 1 1  -23   17    5 o   14.108   0.5571  200.551   15.644  197.284   23.172  203.288   21.207   13.998   0.8277   14.218   0.7458 -0.2205458 1.114138 
1 1 1  -23   17    6 o   15.467   0.5527  243.016   16.891  222.615   25.278  259.473   22.703   14.866   0.8502   16.068   0.7065 -1.201588 1.105394 
1 1 1  -23   17    7 o   18.701   0.5204  349.446   19.402  381.260   28.866  323.228   26.204   19.472   0.7412   17.930   0.7307 1.541672 1.040852 
1 1 1  -23   17    8 o   14.271   0.5561  203.767   15.755  214.314   24.016  195.798   20.874   14.590   0.8230   13.953   0.7480 0.6361952 1.112154 
1 1 1  -23   17    9 o   7.0064   0.8748   51.357   11.484   48.330   18.814   53.154   14.498   6.7588   1.4361   7.2540   0.9993 -0.4951620 1.749596 
1 1 1  -23   17   10 o   14.668   0.5211  216.193   15.260  219.018   22.305  213.709   20.922   14.756   0.7558   14.580   0.7175 0.1757488 1.042110 
1 1 1  -23   17   11 o   12.133   0.5550  149.864   13.313  130.775   19.473  166.614   18.241   11.393   0.8547   12.874   0.7084 -1.481834 1.110091 
1 1 1  -23   17   12 o   24.243   0.4951  590.553   24.001  607.976   34.273  573.784   33.622   24.594   0.6968   23.891   0.7036 0.7027912 0.9902549 
1 1 1  -23   17   13 o   9.6265   0.6435   93.495   12.390   93.192   17.469   93.802   17.575   9.6109   0.9088   9.6421   0.9114 -0.3117275E-01 1.287041 
1 1 1  -23   17   14 o   6.8838   0.8489   48.834   11.289   38.208   15.478   60.913   16.502   6.0107   1.3234   7.7569   1.0637 -1.746180 1.697867 
1 1 1  -23   17   15 o   6.4492   0.8706   44.913   10.840   23.009   15.262   67.211   15.399   4.7400   1.4632   8.1583   0.9437 -3.418302 1.741161 
1 1 1  -23   17   16 o   17.544   0.4967  309.323   17.425  302.541   24.292  316.511   25.008   17.346   0.7002   17.742   0.7048 -0.3953533 0.9934781 
1 1 1  -23   17   17 o   9.0274   0.9196   82.274   16.602   82.274   16.602   0.0000   0.0000   9.0274   0.9196  ?   ?       ?      ? 
1 1 1  -23   17   18 o   9.9108   0.7311  104.954   13.436  117.615   16.829   82.691   22.315   10.807   0.7786   9.0142   1.2378 1.793115 1.462267 
1 1 1  -23   17   19 o   21.696   0.5630  475.255   23.314  477.802   28.980  470.584   39.251   21.802   0.6646   21.589   0.9091 0.2136135 1.126095 
1 1 1  -23   17   20 o   13.631   0.6141  193.564   15.560  205.609   19.152  170.172   26.689   14.300   0.6696   12.962   1.0295 1.338435 1.228159 
1 1 1  -23   17   21 o   22.934   0.5617  524.305   24.468  511.660   30.036  549.249   42.186   22.555   0.6658   23.313   0.9048 -0.7575130 1.123381 
1 1 1  -23   17   22 o   23.654   0.6625  565.730   31.279  615.398   44.860  518.734   43.637   24.672   0.9091   22.637   0.9639 2.035666 1.324957 
1 1 1  -23   17   23 o   10.015   0.7988  102.576   15.082  100.436   25.940  103.669   18.537   9.9061   1.3093   10.124   0.9155 -0.2177172 1.597625 
1 1 1  -23   17   24 o   24.863   0.5826  612.358   28.041  671.776   46.728  578.919   35.055   25.761   0.9070   23.965   0.7314 1.795580 1.165123 
1 1 1  -23   17   25 o   13.769   0.6587  193.168   17.370  188.537   28.890  195.790   21.738   13.611   1.0612   13.926   0.7805 -0.3148394 1.317319 
1 1 1  -23   17   26 o   10.959   0.8034  113.732   15.539  104.699   17.840  142.133   31.634   10.168   0.8772   11.749   1.3463 -1.580448 1.606834 
1 1 1  -23   17   27 o   9.8645   0.9606  104.447   15.146  106.806   17.280   96.624   31.467   10.271   0.8412   9.4580   1.7272 0.8129883 1.921127 
1 1 1  -23   17   28 o   13.245   0.7497  178.385   17.311  177.568   20.057  180.768   34.271   13.254   0.7567   13.237   1.2946 0.1726627E-01 1.499481 
1 1 1  -23   17   29 o   18.786   0.6419  348.372   21.826  334.412   25.640  385.111   41.594   18.189   0.7048   19.384   1.0729 -1.194527 1.283704 
1 1 1  -23   17   30 o   7.4430   0.8393   57.858   11.972   44.076   16.329   73.880   17.605   6.3996   1.3196   8.4864   1.0373 -2.086763 1.678514 
1 1 1  -23   17   31 o   15.716   0.5110  249.838   16.040  232.216   22.189  269.123   23.213   15.134   0.7331   16.299   0.7121 -1.164638 1.021999 
1 1 1  -23   17   32 o   3.3821   0.9527   6.0798   10.065   12.376   13.424  -2.0038   15.211   3.7400   1.3713   3.0242   1.3229 0.7157156 1.905384 
1 1 1  -23   17   33 o   14.715   0.5341  220.461   15.706  220.678   21.780  220.225   22.670   14.728   0.7394   14.702   0.7710 0.2607536E-01 1.068252 
1 1 1  -23   17   34 o   19.590   0.4932  389.536   19.299  378.660   26.482  401.853   28.182   19.305   0.6859   19.876   0.7089 -0.5717068 0.9864376 
1 1 1  -23   17   35 o   25.217   0.4992  647.898   25.157  646.950   34.868  648.928   36.333   25.208   0.6916   25.227   0.7201 -0.1961327E-01 0.9984442 
1 1 1  -23   17   36 o   14.574   0.5329  217.910   15.471  221.908   21.096  213.257   22.759   14.736   0.7158   14.413   0.7895 0.3235197 1.065700 
1 1 1  -23   17   37 o   13.316   0.5450  182.783   14.484  183.520   19.874  181.947   21.151   13.358   0.7439   13.273   0.7967 0.8442402E-01 1.090052 
1 1 1  -23   17   38 o   5.6200   0.9443   37.230   10.392   41.972   13.274   29.720   16.706   6.1852   1.1140   5.0549   1.5251 1.130233 1.888622 
1 1 1  -23   17   39 o   12.224   0.7064  163.470   15.347  170.207   18.256  147.244   28.334   12.844   0.7107   11.604   1.2209 1.240718 1.412710 
1 1 1  -23   17   40 o   4.6707   1.0425   16.430   12.143  -0.7745   14.879   50.739   21.012   2.9330   1.2948   6.4085   1.6343 -3.475444 2.085045 
1 1 1  -23   17   41 o   9.7680   0.8108  105.543   14.868  105.631   18.246  105.369   25.651   9.9436   0.9175   9.5925   1.3370 0.3510447 1.621543 
1 1 1  -23   17   42 o   4.3728   0.9877   8.9865   11.832 -12.2111   14.497   51.271   20.476   2.4146   1.1410   6.3311   1.6126 -3.916545 1.975444 
1 1 1  -23   18    1 o   12.311   0.8361  161.419   17.628  138.637   34.296  169.598   20.550   11.643   1.4729   12.980   0.7916 -1.337820 1.672123 
1 1 1  -23   18    2 o   5.4620   1.0709   31.294   11.879   31.694   19.258   31.048   15.092   5.5081   1.6320   5.4159   1.3872 0.9225416E-01 2.141888 
1 1 1  -23   18    3 o   9.8598   0.6404   98.676   12.516   92.453   18.629  103.796   16.897   9.5682   0.9735   10.151   0.8323 -0.5833340 1.280741 
1 1 1  -23   18    4 o   31.520   0.5415  999.572   34.135  991.838   48.295  1007.29   48.254   31.397   0.7691   31.642   0.7625 -0.2453384 1.083014 
1 1 1  -23   18    5 o   23.306   0.5183  546.568   24.135  537.188   34.749  555.310   33.548   23.109   0.7518   23.503   0.7137 -0.3933907 1.036647 
1 1 1  -23   18    6 o   28.143   0.5294  796.125   29.786  814.557   42.900  778.970   41.387   28.456   0.7538   27.830   0.7436 0.6263103 1.058835 
1 1 1  -23   18    7 o   4.5238   1.0083   15.128   10.824   36.501   18.157   3.3449   13.481   5.8623   1.5317   3.1853   1.3118 2.676989 2.016641 
1 1 1  -23   18    8 o   14.676   0.5572  213.830   16.241  247.451   24.698  188.214   21.558   15.679   0.7876   13.674   0.7883 2.004906 1.114332 
1 1 1  -23   18    9 o   10.488   0.6532  110.492   13.671  119.802   20.147  102.547   18.611   10.895   0.9246   10.080   0.9231 0.8149433 1.306494 
1 1 1  -23   18   10 o   11.938   0.5907  143.555   14.092  135.803   19.757  151.582   20.106   11.608   0.8510   12.267   0.8195 -0.6593056 1.181448 
1 1 1  -23   18   11 o   16.056   0.5192  259.185   16.648  241.135   23.267  278.121   23.831   15.481   0.7515   16.630   0.7165 -1.149548 1.038321 
1 1 1  -23   18   12 o   21.231   0.5835  460.290   23.802  477.822   30.099  431.029   38.886   21.802   0.6903   20.661   0.9410 1.141251 1.167071 
1 1 1  -23   18   13 o   7.5054   0.9075   61.662   12.543   71.849   16.137   46.112   19.938   8.4337   0.9567   6.5771   1.5424 1.856576 1.815049 
1 1 1  -23   18   14 o   11.002   0.6648  123.738   14.218  129.277   18.331  115.374   22.526   11.328   0.8091   10.675   1.0551 0.6536980 1.329583 
1 1 1  -23   18   15 o   8.0011   0.7967   63.718   12.162   47.534   15.857   86.842   18.954   6.7383   1.2216   9.2639   1.0230 -2.525607 1.593390 
1 1 1  -23   18   16 o   3.2444   0.8698  -6.6167   10.020 -29.6737   13.609   20.685   14.808   1.9558   0.9650   4.5330   1.4473 -2.577263 1.739503 
1 1 1  -23   18   17 o   19.875   0.5636  398.211   21.534  398.891   26.983  397.018   35.735   19.919   0.6773   19.831   0.9010 0.8750916E-01 1.127165 
1 1 1  -23   18   18 o   9.6511   0.8842   94.023   17.066   94.023   17.066   0.0000   0.0000   9.6511   0.8842  ?   ?       ?      ? 
1 1 1  -23   18   19 o   3.2912   0.9279   5.0435   9.5734   11.120   12.257  -4.4624   15.330   3.6158   1.3127   2.9666   1.3117 0.6492081 1.855745 
1 1 1  -23   18   20 o   29.499   0.5073  875.766   29.886  869.529   41.114  882.754   43.518   29.393   0.6994   29.606   0.7350 -0.2127438 1.014553 
1 1 1  -23   18   21 o   15.740   0.5916  251.857   18.157  241.723   28.784  258.553   23.399   15.458   0.9310   16.022   0.7302 -0.5645056 1.183237 
1 1 1  -23   18   22 o   18.060   0.6008  325.917   20.848  342.390   35.070  316.914   25.926   18.385   0.9538   17.735   0.7309 0.6503029 1.201645 
1 1 1  -23   18   23 o   4.3930   1.1229   17.346   12.214   12.438   22.113   19.501   14.651   4.3720   1.7215   4.4140   1.4423 -0.4197168E-01 2.245823 
1 1 1  -23   18   24 o   5.2565   1.1405   28.263   12.755   31.817   21.244   26.259   15.951   5.5160   1.7302   4.9970   1.4863 0.5189266 2.280974 
1 1 1  -23   18   25 o   25.667   0.5906  655.464   29.187  706.686   49.121  627.511   36.287   26.393   0.9306   24.940   0.7275 1.453098 1.181184 
1 1 1  -23   18   26 o   26.235   0.6435  696.654   30.608  694.213   36.298  702.663   56.943   26.236   0.6918   26.233   1.0853 0.2840042E-02 1.287033 
1 1 1  -23   18   27 o   7.7474   1.0432   54.584   13.920   44.170   15.912   88.539   28.731   6.4401   1.2805   9.0546   1.6472 -2.614501 2.086372 
1 1 1  -23   18   28 o   4.8730   1.2237   19.995   13.039   16.859   14.817   30.764   27.455   4.1840   1.4506   5.5621   1.9711 -1.378121 2.447376 
1 1 1  -23   18   29 o   9.7722   0.8451   85.770   15.001   69.901   17.342  132.944   29.900   8.2512   1.0509   11.293   1.3238 -3.042074 1.690198 
1 1 1  -23   18   30 f   8.5496   0.7210   75.101   12.303   75.714   16.916   74.412   17.926   8.5944   0.9841   8.5049   1.0539 0.8945274E-01 1.441919 
1 1 1  -23   18   31 o   4.7456   1.0278   24.272   10.816   28.419   14.607   19.240   16.092   5.1035   1.3924   4.3877   1.5123 0.7158175 2.055696 
1 1 1  -23   18   32 o   19.029   0.4999  367.783   19.012  366.012   26.383  369.695   27.420   18.986   0.6948   19.072   0.7189 -0.8513451E-01 0.9997513 
1 1 1  -23   18   33 o   8.4201   0.7157   73.308   12.042   71.996   16.625   74.755   17.465   8.3454   0.9961   8.4947   1.0280 -0.1493397 1.431433 
1 1 1  -23   18   34 o   4.2350   0.9397   18.324   10.258   30.587   13.306   0.3612   16.104   5.2729   1.2756   3.1971   1.3801 2.075821 1.879319 
1 1 1  -23   18   35 o   22.740   0.4952  526.361   22.491  492.874   30.931  563.933   32.763   21.972   0.7038   23.508   0.6968 -1.535362 0.9904497 
1 1 1  -23   18   36 o   4.0855   1.0130   17.267   10.253   18.702   14.043   15.628   15.006   4.1855   1.4133   3.9855   1.4516 0.2000406 2.025946 
1 1 1  -23   18   37 o   6.0030   0.8672   36.810   10.411   17.982   13.277   66.856   16.773   4.0791   1.3742   7.9270   1.0580 -3.847909 1.734319 
1 1 1  -23   18   38 o   3.0137   0.9034   2.9137   9.1968   2.2562   11.668   3.9924   14.945   2.8185   1.1945   3.2088   1.3555 -0.3902681 1.806719 
1 1 1  -23   18   39 o   19.035   0.4989  373.643   18.943  355.216   25.662  395.709   28.081   18.534   0.6923   19.537   0.7187 -1.002871 0.9978896 
1 1 1  -23   18   40 o   6.1779   1.0543   48.049   12.923   53.688   15.914   37.134   22.142   6.9785   1.1402   5.3773   1.7738 1.601219 2.108667 
1 1 1  -23   18   41 o   6.1365   1.1044   46.611   13.077   44.680   16.049   50.427   22.557   6.1124   1.3490   6.1606   1.7491 -0.4820156E-01 2.208898 
1 1 1  -23   19    1 o   29.053   0.6592  834.450   35.877  902.458   64.045  803.349   43.311   29.853   1.0727   28.252   0.7665 1.600409 1.318392 
1 1 1  -23   19    2 o   13.370   0.7671  177.503   18.049  188.662   35.683  173.667   20.923   13.608   1.3111   13.133   0.7966 0.4750271 1.534148 
1 1 1  -23   19    3 o   8.9752   0.7943   78.468   13.670   92.892   23.613   71.196   16.766   9.5584   1.2352   8.3920   0.9989 1.166416 1.588567 
1 1 1  -23   19    4 o   15.119   0.6929  243.634   19.626  187.898   31.686  278.325   24.998   13.607   1.1643   16.632   0.7515 -3.024831 1.385808 
1 1 1  -23   19    5 o   15.407   0.6772  236.780   19.730  248.900   34.349  230.812   24.104   15.674   1.0957   15.140   0.7960 0.5337057 1.354377 
1 1 1  -23   19    6 o   7.7555   1.0883   58.663   14.993   76.981   28.638   51.746   17.597   8.4890   1.7451   7.0221   1.3009 1.466905 2.176589 
1 1 1  -23   19    7 o   10.630   0.7191  113.986   15.266  106.537   21.008  122.323   22.224   10.263   1.0235   10.998   1.0103 -0.7356634 1.438160 
1 1 1  -23   19    8 o   5.3661   1.0608   29.317   12.773   13.105   18.003   45.749   18.125   4.1624   1.5758   6.5698   1.4208 -2.407311 2.121689 
1 1 1  -23   19    9 o   14.093   0.6389  200.890   17.769  203.392   23.385  197.472   27.332   14.208   0.8229   13.979   0.9776 0.2297335 1.277890 
1 1 1  -23   19   10 o   15.235   0.6255  236.143   18.675  245.181   24.383  223.317   29.047   15.605   0.7812   14.865   0.9770 0.7404137 1.250968 
1 1 1  -23   19   11 o   13.711   0.6116  183.513   16.501  153.641   21.213  229.272   26.255   12.344   0.8593   15.077   0.8707 -2.733523 1.223279 
1 1 1  -23   19   12 f   8.8067   0.7396   78.170   12.873   76.294   16.864   80.789   19.927   8.6882   0.9705   8.9252   1.1163 -0.2370310 1.479220 
1 1 1  -23   19   13 o   22.457   0.5764  505.894   24.964  499.696   31.308  516.715   41.368   22.291   0.7023   22.623   0.9143 -0.3321037 1.152874 
1 1 1  -23   19   14 o   13.466   0.6079  179.400   15.956  168.274   20.142  198.143   26.145   12.927   0.7791   14.006   0.9334 -1.079074 1.215806 
1 1 1  -23   19   15 o   7.7251   0.7423   60.743   11.404   64.132   15.623   56.879   16.685   7.9631   0.9810   7.4871   1.1143 0.4760208 1.484567 
1 1 1  -23   19   16 o   37.030   0.5572  1380.63   41.252  1333.83   57.502  1430.25   59.213   36.383   0.7902   37.677   0.7858 -1.293716 1.114425 
1 1 1  -23   19   17 o   13.407   0.5331  180.824   14.285  174.328   19.774  187.914   20.660   13.156   0.7515   13.658   0.7563 -0.5023727 1.066241 
1 1 1  -23   19   18 o   13.124   0.5509  172.875   14.396  151.416   19.721  197.359   21.065   12.253   0.8047   13.996   0.7525 -1.743351 1.101769 
1 1 1  -23   19   19 o   20.230   0.4862  412.162   19.580  415.336   26.493  408.342   29.065   20.322   0.6518   20.138   0.7217 0.1846581 0.9724586 
1 1 1  -23   19   20 o   14.974   0.6102  231.527   17.726  202.817   27.659  251.538   23.092   14.148   0.9775   15.801   0.7307 -1.653723 1.220413 
1 1 1  -23   19   21 o   37.624   0.6794  1450.34   48.731  1383.21   81.352  1487.91   60.857   36.855   1.1037   38.392   0.7926 -1.537151 1.358776 
1 1 1  -23   19   22 o   16.579   0.6103  276.332   19.465  284.462   32.495  271.783   24.309   16.743   0.9704   16.416   0.7404 0.3275928 1.220608 
1 1 1  -23   19   23 o   16.265   0.7369  266.888   23.972   0.0000   0.0000  266.888   23.972  ?   ?    16.265   0.7369      ?      ? 
1 1 1  -23   19   24 o   23.428   0.7095  553.647   33.245   0.0000   0.0000  553.647   33.245  ?   ?    23.428   0.7095      ?      ? 
1 1 1  -23   19   25 f   17.698   0.7522  312.302   26.250  277.502   33.837  364.900   41.600   16.501   1.0253   18.894   1.1009 -2.393673 1.504384 
1 1 1  -23   19   26 o   4.2047   1.1763   10.074   12.459   7.8037   14.054   18.406   26.924   3.4923   1.3733   4.9171   1.9101 -1.424839 2.352533 
1 1 1  -23   19   27 o   12.304   0.7604  150.333   16.520  144.865   19.135  166.334   32.734   11.949   0.8007   12.659   1.2929 -0.7097816 1.520757 
1 1 1  -23   19   28 o   4.3478   1.1304   3.0885   12.296  -7.6378   13.969   39.994   25.910   2.6507   1.2052   6.0448   1.9128 -3.394055 2.260797 
1 1 1  -23   19   29 o   6.0483   0.9174   41.101   11.269   59.814   15.464   19.912   16.456   7.6320   1.0131   4.4647   1.5298 3.167350 1.834824 
1 1 1  -23   19   30 o   9.2452   0.6733   87.536   12.428   84.198   16.987   91.380   18.231   9.0597   0.9375   9.4307   0.9666 -0.3710260 1.346561 
1 1 1  -23   19   31 o   23.171   0.4993  545.240   23.112  541.687   31.866  549.184   33.573   23.100   0.6897   23.242   0.7222 -0.1425705 0.9986801 
1 1 1  -23   19   32 o   14.960   0.5303  228.197   15.830  229.786   21.710  226.394   23.132   15.025   0.7224   14.894   0.7766 0.1315155 1.060646 
1 1 1  -23   19   33 o   6.8282   0.8376   49.514   11.074   48.157   14.600   51.352   16.993   6.7937   1.0745   6.8627   1.2853 -0.6900549E-01 1.675279 
1 1 1  -23   19   34 o   19.195   0.4977  377.694   19.004  396.084   25.993  356.576   27.855   19.723   0.6590   18.666   0.7461 1.056568 0.9954638 
1 1 1  -23   19   35 o   6.8404   0.8479   51.376   11.114   54.682   14.706   46.973   16.970   7.2122   1.0195   6.4685   1.3552 0.7436910 1.695835 
1 1 1  -23   19   36 o   11.072   0.5979  128.815   13.063  137.436   17.523  118.029   19.599   11.535   0.7595   10.610   0.9237 0.9259005 1.195826 
1 1 1  -23   19   37 o   8.1181   0.6812   68.762   10.988   61.926   14.574   77.765   16.727   7.6618   0.9511   8.5743   0.9754 -0.9125495 1.362309 
1 1 1  -23   19   38 o   9.2680   0.6301   88.582   11.546   75.243   15.078  107.488   17.951   8.4429   0.8929   10.093   0.8893 -1.650355 1.260216 
1 1 1  -23   19   39 o   8.2914   0.7820   75.881   12.196   53.791   16.725  100.965   17.822   6.8457   1.2683   9.7371   0.9152 -2.891389 1.563992 
1 1 1  -23   19   40 o   3.2168   0.9708   4.3115   11.302   10.240   14.116  -6.2725   18.862   3.4322   1.3678   3.0014   1.3781 0.4307971 1.941690 
1 1 1  -23   20    1 o   14.935   0.6000  225.189   17.876  219.818   26.027  229.984   24.595   14.761   0.8816   15.108   0.8140 -0.3472624 1.199915 
1 1 1  -23   20    2 o   8.0556   0.9308   67.776   14.483   58.010   20.824   76.926   20.157   7.4064   1.4577   8.7047   1.1578 -1.298368 1.861593 
1 1 1  -23   20    3 o   7.1568   0.9754   57.431   13.094   70.882   16.942   37.477   20.634   8.3707   1.0120   5.9428   1.6679 2.427889 1.950896 
1 1 1  -23   20    4 o   3.5294   0.9354   0.4152   10.591 -17.0671   14.209   22.267   15.886   2.3606   1.1196   4.6983   1.4989 -2.337704 1.870889 
1 1 1  -23   20    5 o   8.4389   1.0402   73.850   16.699   75.343   26.882   72.913   21.309   8.4147   1.6563   8.4631   1.2590 -0.4842567E-01 2.080467 
1 1 1  -23   20    6 o   11.729   0.8358  131.319   19.003  181.586   31.797  103.390   23.701   13.368   1.1893   10.089   1.1746 3.279074 1.671515 
1 1 1  -23   20    7 f   18.861   0.7233  358.269   26.917  370.254   41.921  349.861   35.112   19.111   1.0968   18.610   0.9433 0.5009441 1.446649 
1 1 1  -23   20    8 o   23.383   0.7035  551.011   32.767  573.655   48.967  532.649   44.094   23.807   1.0284   22.958   0.9603 0.8490505 1.407068 
1 1 1  -23   20    9 o   33.259   0.7540  1118.25   50.098  1181.69   72.842  1061.31   69.012   34.152   1.0664   32.366   1.0661 1.786171 1.507933 
1 1 1  -23   20   10 o   22.316   0.6202  490.834   26.231  538.530   45.883  467.677   31.971   23.074   0.9942   21.557   0.7415 1.517105 1.240323 
1 1 1  -23   20   11 o   4.3922   1.1304   11.544   12.048   29.640   23.055   4.7461   14.131   5.4534   1.8105   3.3309   1.3540 2.122475 2.260836 
1 1 1  -23   20   12 o   10.940   0.7558  112.692   15.427  145.717   28.646   99.200   18.309   11.970   1.1966   9.9098   0.9238 2.060198 1.511666 
1 1 1  -23   20   13 o   32.687   0.5384  1076.16   35.190  1088.45   49.478  1063.58   50.059   32.879   0.7524   32.496   0.7702 0.3831291 1.076766 
1 1 1  -23   20   14 o   8.3670   0.7561   70.682   12.602   80.141   18.470   62.443   17.238   8.8917   1.0386   7.8424   1.0991 1.049325 1.512158 
1 1 1  -23   20   15 o   15.668   0.5194  247.229   16.274  254.156   23.080  240.380   22.949   15.888   0.7264   15.449   0.7428 0.4389734 1.038893 
1 1 1  -23   20   16 o   10.208   0.6176  104.585   12.555   92.344   17.074  118.991   18.524   9.5591   0.8931   10.856   0.8532 -1.296882 1.235107 
1 1 1  -23   20   17 o   16.317   0.5042  268.134   16.442  269.565   22.820  266.588   23.710   16.365   0.6972   16.270   0.7286 0.9547806E-01 1.008471 
1 1 1  -23   20   18 o   21.574   0.4845  467.905   20.886  455.049   28.828  482.109   30.301   21.264   0.6779   21.884   0.6923 -0.6201096 0.9689138 
1 1 1  -23   20   19 o   14.908   0.5145  222.399   15.185  213.333   19.932  234.937   23.440   14.555   0.6847   15.260   0.7680 -0.7054911 1.028927 
1 1 1  -23   20   20 o   12.195   0.6568  151.414   15.776  146.491   24.310  154.996   20.736   12.008   1.0122   12.382   0.8373 -0.3744078 1.313670 
1 1 1  -23   20   21 o   4.2508   1.1230   14.698   12.614   14.997   20.204   14.506   16.148   4.3899   1.6675   4.1118   1.5045 0.2781062 2.245943 
1 1 1  -23   20   22 o   6.9603   1.0480   51.583   13.642   49.734   23.708   52.498   16.681   6.7562   1.7430   7.1643   1.1641 -0.4081335 2.095989 
1 1 1  -23   20   23 o   6.1362   1.0942   38.419   13.079   51.188   21.922   31.362   16.297   6.8658   1.6222   5.4065   1.4689 1.459348 2.188450 
1 1 1  -23   20   24 o   8.1127   1.2231   71.811   18.723   72.016   23.617   71.465   30.717   8.2011   1.4950   8.0244   1.9362 0.1766281 2.446188 
1 1 1  -23   20   25 o   6.7465   1.1855   46.623   13.723   44.258   15.444   55.498   29.920   6.4478   1.2427   7.0452   2.0193 -0.5973597 2.371048 
1 1 1  -23   20   26 o   17.737   0.6652  311.449   20.962  300.504   24.368  342.597   41.110   17.234   0.7070   18.239   1.1270 -1.005178 1.330349 
1 1 1  -23   20   27 o   7.8108   1.0599   56.837   14.016   47.941   15.903   87.785   29.661   6.7029   1.2317   8.9188   1.7253 -2.215919 2.119797 
1 1 1  -23   20   28 o   10.924   0.8957  133.258   16.042  141.457   18.466  108.033   32.390   11.797   0.7826   10.050   1.6114 1.747110 1.791432 
1 1 1  -23   20   29 o   10.197   0.6293  106.670   12.795  109.741   17.599  103.227   18.636   10.364   0.8490   10.031   0.9290 0.3332844 1.258503 
1 1 1  -23   20   30 o   8.7581   0.7059   80.748   12.092   93.891   16.520   65.579   17.748   9.5759   0.8626   7.9403   1.1176 1.635633 1.411774 
1 1 1  -23   20   31 o   13.049   0.5583  174.779   14.494  186.282   19.981  162.005   21.056   13.522   0.7388   12.577   0.8371 0.9448128 1.116527 
1 1 1  -23   20   32 o   5.3503   0.9078   31.916   10.902   50.563   14.896   10.405   15.999   6.9612   1.0699   3.7394   1.4669 3.221790 1.815641 
1 1 1  -23   20   33 o   9.0216   0.6804   87.299   11.817   99.426   15.554   70.748   18.172   9.8422   0.7902   8.2011   1.1079 1.641129 1.360800 
1 1 1  -23   20   34 f   4.7371   0.9562   25.926   10.194   35.052   13.326   13.054   15.827   5.6230   1.2200   3.8512   1.4728 1.771834 1.912431 
1 1 1  -23   20   35 f   5.4225   0.9690   34.032   10.479   36.341   13.764   30.848   16.161   5.6899   1.2442   5.1552   1.4859 0.5346608 1.938058 
1 1 1  -23   20   36 o   4.5554   1.0045   23.025   10.026   19.657   12.998   27.970   15.752   4.2035   1.3574   4.9072   1.4810 -0.7037058 2.008965 
1 1 1  -23   20   37 o   7.2497   0.7730   55.404   10.757   43.895   13.883   72.695   17.017   6.2712   1.1492   8.2283   1.0340 -1.957067 1.545949 
1 1 1  -23   20   38 o   10.451   0.5949  114.176   12.291  108.910   16.062  121.618   19.093   10.196   0.7877   10.706   0.8918 -0.5099583 1.189823 
1 1 1  -23   20   39 o   14.431   0.5552  219.718   16.003  226.188   22.331  212.889   22.944   14.672   0.7610   14.190   0.8085 0.4818649 1.110313 
1 1 1  -23   21    1 o   18.370   0.6446  347.588   23.109  380.822   30.512  302.884   35.389   19.443   0.7846   17.296   1.0230 2.147449 1.289291 
1 1 1  -23   21    2 o   13.739   0.6702  189.188   18.314  176.459   24.389  205.645   27.731   13.217   0.9226   14.261   0.9723 -1.043372 1.340359 
1 1 1  -23   21    3 o   13.714   0.6489  194.094   17.278  211.191   22.551  169.791   26.887   14.481   0.7787   12.948   1.0383 1.532471 1.297806 
1 1 1  -23   21    4 o   15.881   0.6183  256.536   19.010  263.075   24.211  246.023   30.699   16.166   0.7488   15.596   0.9842 0.5700502 1.236680 
1 1 1  -23   21    5 f   26.622   0.5321  713.474   28.329  713.553   39.947  713.393   40.181   26.624   0.7502   26.620   0.7547 0.4034042E-02 1.064154 
1 1 1  -23   21    6 o   16.249   0.5549  265.366   18.012  282.661   26.154  249.763   24.842   16.752   0.7806   15.746   0.7888 1.006210 1.109798 
1 1 1  -23   21    7 o   11.318   0.6449  128.339   14.457  155.604   21.419  105.520   19.595   12.419   0.8623   10.216   0.9590 2.202804 1.289702 
1 1 1  -23   21    8 o   10.402   0.6792  109.314   14.063  110.465   20.991  108.377   18.942   10.446   1.0047   10.358   0.9144 0.8845329E-01 1.358496 
1 1 1  -23   21    9 o   25.024   0.5182  630.348   25.932  631.667   36.538  629.010   36.809   25.051   0.7293   24.997   0.7363 0.5430031E-01 1.036308 
1 1 1  -23   21   10 o   9.6885   0.8471   91.311   15.034  106.312   28.376   85.456   17.727   10.187   1.3928   9.1904   0.9644 0.9962111 1.694115 
1 1 1  -23   21   11 f   31.818   0.6495  1011.60   39.303  1061.65   67.590  986.030   48.310   32.355   1.0445   31.281   0.7722 1.074724 1.298946 
1 1 1  -23   21   12 f   15.893   0.6572  256.570   19.557  252.225   34.142  258.693   23.859   15.760   1.0832   16.026   0.7444 -0.2652407 1.314316 
1 1 1  -23   21   13 o   12.090   0.7018  145.582   16.208  156.498   27.755  139.934   19.966   12.407   1.1185   11.773   0.8479 0.6339989 1.403582 
1 1 1  -23   21   14 o   11.471   0.7158  125.061   15.739  163.681   27.491  106.231   19.196   12.695   1.0828   10.247   0.9367 2.447823 1.431679 
1 1 1  -23   21   15 o   12.353   0.6866  155.566   16.086  151.330   27.300  157.818   19.910   12.197   1.1191   12.508   0.7959 -0.3110008 1.373234 
1 1 1  -23   21   16 f   14.362   0.6360  201.268   17.604  236.130   30.003  182.965   21.739   15.260   0.9830   13.463   0.8073 1.797171 1.272059 
1 1 1  -23   21   17 o   15.020   0.6406  229.645   18.388  224.122   30.731  232.725   22.950   14.850   1.0347   15.190   0.7555 -0.3393173 1.281131 
1 1 1  -23   21   18 o   9.6530   0.7734   95.852   14.361   91.339   23.485   98.547   18.150   9.4438   1.2434   9.8621   0.9202 -0.4182501 1.546875 
1 1 1  -23   21   19 f   17.122   0.5824  295.663   19.541  299.835   30.977  292.905   25.185   17.205   0.9002   17.040   0.7390 0.1643906 1.164706 
1 1 1  -23   21   20 o   12.712   0.6407  164.822   16.051  157.486   24.592  170.267   21.185   12.448   0.9878   12.976   0.8163 -0.5283947 1.281418 
1 1 1  -23   21   21 o   24.696   0.5951  609.662   28.514  649.417   46.969  586.459   35.882   25.292   0.9285   24.099   0.7445 1.192701 1.190127 
1 1 1  -23   21   22 o   10.800   0.7570  116.206   15.951  132.275   26.176  106.713   20.119   11.362   1.1519   10.239   0.9825 1.123135 1.513981 
1 1 1  -23   21   23 o   17.878   0.5946  322.020   20.583  332.912   33.852  315.631   25.927   18.086   0.9359   17.670   0.7336 0.4160900 1.189163 
1 1 1  -23   21   24 o   3.9895   1.1534   2.7982   12.216  -2.1912   13.675   22.501   27.174   2.8702   1.2550   5.1087   1.9355 -2.238470 2.306746 
1 1 1  -23   21   25 o   18.506   0.6567  346.449   21.644  342.641   25.339  356.722   41.621   18.405   0.6884   18.607   1.1184 -0.2016392 1.313315 
1 1 1  -23   21   26 o   14.065   0.7132  199.485   17.653  195.654   20.490  210.516   34.767   13.891   0.7375   14.239   1.2208 -0.3481741 1.426328 
1 1 1  -23   21   27 o   5.7778   1.1663   38.997   13.269   42.876   15.000   25.043   28.447   6.3184   1.2313   5.2373   1.9812 1.081150 2.332666 
1 1 1  -23   21   28 o   5.6117   0.9760   34.485   10.847   33.350   14.709   35.839   16.061   5.5183   1.3450   5.7052   1.4146 -0.1868973 1.951936 
1 1 1  -23   21   29 o   15.021   0.5257  228.925   15.764  216.415   21.539  243.357   23.134   14.582   0.7386   15.459   0.7482 -0.8774986 1.051338 
1 1 1  -23   21   30 o   5.8541   0.9371   38.772   11.076   49.607   14.789   24.933   16.714   6.9049   1.0709   4.8033   1.5380 2.101633 1.874118 
1 1 1  -23   21   31 o   5.0236   0.9597   26.105   10.711   11.421   14.401   44.282   16.022   3.6984   1.4071   6.3487   1.3055 -2.650268 1.919433 
1 1 1  -23   21   32 o   9.6784   0.6475   96.209   12.467   89.157   16.617  105.290   18.857   9.2837   0.8949   10.073   0.9360 -0.7893181 1.295012 
1 1 1  -23   21   33 o   8.7841   0.6775   80.953   11.757   82.156   15.550   79.347   17.962   8.8933   0.8743   8.6750   1.0353 0.2182016 1.355051 
1 1 1  -23   21   34 o   9.9466   0.6306  103.327   12.440  102.653   16.549  104.202   18.862   9.9371   0.8327   9.9562   0.9472 -0.1911545E-01 1.261214 
1 1 1  -23   21   35 o   10.105   0.6216  105.640   12.480   91.391   16.710  123.609   18.766   9.3356   0.8950   10.875   0.8628 -1.539338 1.243148 
1 1 1  -23   21   36 o   9.2946   0.6440   92.524   11.655   97.653   15.166   85.123   18.217   9.6790   0.7835   8.9103   1.0222 0.7686520 1.287916 
1 1 1  -23   21   37 o   6.7495   0.8216   50.594   10.539   49.770   13.462   51.899   16.939   6.8037   0.9893   6.6952   1.3120 0.1085014 1.643148 
1 1 1  -23   21   38 o   4.5458   1.0179   24.357   10.809   15.486   15.041   33.833   15.544   3.8291   1.4425   5.2625   1.4366 -1.433399 2.035850 
1 1 1  -23   22    1 o   16.427   0.5784  271.724   18.981  291.031   27.462  254.064   26.265   16.986   0.8084   15.868   0.8276 1.118730 1.156897 
1 1 1  -23   22    2 o   16.802   0.5706  284.001   19.112  293.584   28.376  276.044   25.857   17.057   0.8318   16.548   0.7813 0.5085335 1.141183 
1 1 1  -23   22    3 o   5.6969   0.9970   34.656   11.312   37.058   15.744   32.093   16.265   5.9023   1.3615   5.4915   1.4569 0.4108090 1.994052 
1 1 1  -23   22    4 o   10.284   0.6622  107.556   13.529  120.557   19.007   94.201   19.263   10.926   0.8698   9.6426   0.9988 1.282918 1.324492 
1 1 1  -23   22    5 o   23.767   0.5312  569.027   25.245  571.089   36.005  567.034   35.406   23.808   0.7562   23.726   0.7462 0.8233261E-01 1.062320 
1 1 1  -23   22    6 o   7.1971   0.9341   55.741   12.787   43.994   19.437   64.704   16.978   6.4098   1.5363   7.9845   1.0632 -1.574610 1.868290 
1 1 1  -23   22    7 o   27.102   0.5291  740.219   28.663  713.024   40.550  767.372   40.520   26.600   0.7622   27.603   0.7340 -1.002823 1.058155 
1 1 1  -23   22    8 o   6.2536   0.9582   38.962   11.947   58.548   18.675   25.393   15.544   7.5757   1.2326   4.9315   1.4674 2.644183 1.916330 
1 1 1  -23   22    9 o   12.703   0.5999  164.466   15.083  141.262   21.726  186.058   20.957   11.819   0.9191   13.587   0.7712 -1.767467 1.199803 
1 1 1  -23   22   10 o   9.5286   0.6595   91.894   12.562   90.247   17.964   93.470   17.572   9.4429   0.9512   9.6144   0.9139 -0.1715307 1.319048 
1 1 1  -23   22   11 o   8.4021   0.7265   71.651   12.200   74.385   17.200   68.883   17.307   8.5662   1.0039   8.2380   1.0504 0.3281631 1.453035 
1 1 1  -23   22   12 o   18.413   0.5079  342.785   18.626  372.510   26.066  311.772   26.625   19.239   0.6774   17.587   0.7570 1.652130 1.015816 
1 1 1  -23   22   13 o   24.196   0.5009  590.250   24.218  604.830   33.798  574.863   34.721   24.508   0.6895   23.884   0.7269 0.6240139 1.001878 
1 1 1  -23   22   14 o   32.349   0.5327  1054.93   34.445  1002.67   48.157  1109.69   49.289   31.526   0.7638   33.173   0.7429 -1.647669 1.065476 
1 1 1  -23   22   15 o   12.571   0.5619  159.559   14.092  159.097   19.252  160.092   20.684   12.556   0.7666   12.587   0.8217 -0.3071594E-01 1.123769 
1 1 1  -23   22   16 o   11.319   0.7123  126.782   15.529  142.634   26.322  118.319   19.233   11.828   1.1127   10.810   0.8896 1.017757 1.424591 
1 1 1  -23   22   17 o   17.008   0.6042  289.670   19.858  304.325   32.946  281.307   24.887   17.318   0.9512   16.697   0.7452 0.6210518 1.208368 
1 1 1  -23   22   18 o   12.683   0.6646  163.572   16.290  162.053   26.642  164.480   20.587   12.611   1.0563   12.755   0.8070 -0.1435032 1.329291 
1 1 1  -23   22   19 o   21.072   0.5695  445.082   23.492  468.645   37.670  430.087   30.052   21.502   0.8759   20.642   0.7279 0.8606377 1.138926 
1 1 1  -23   22   20 o   10.611   0.6791  114.358   14.255  115.717   21.881  113.356   18.789   10.653   1.0269   10.570   0.8888 0.8378029E-01 1.358160 
1 1 1  -23   22   21 o   4.2254   1.1103   14.569   12.239   18.481   19.824   12.160   15.557   4.5549   1.6670   3.8959   1.4672 0.6590073 2.220695 
1 1 1  -23   22   22 o   15.085   0.6231  228.670   18.480  246.389   29.368  217.055   23.778   15.543   0.9447   14.626   0.8129 0.9176054 1.246293 
1 1 1  -23   22   23 o   11.292   0.9678  125.228   20.990  106.315   25.678  163.323   36.443   10.118   1.2689   12.466   1.4617 -2.347590 1.935601 
1 1 1  -23   22   24 o   15.707   0.7803  248.085   24.151  219.613   31.067  291.563   38.392   14.613   1.0630   16.801   1.1426 -2.188285 1.560601 
1 1 1  -23   22   25 o   6.1014   1.2041   41.855   14.196   43.657   16.422   36.526   28.243   6.3502   1.3353   5.8526   2.0041 0.4975543 2.408262 
1 1 1  -23   22   26 o   8.8179   0.9278   72.256   14.801   61.074   17.096  105.706   29.570   7.6750   1.1138   9.9609   1.4843 -2.285862 1.855697 
1 1 1  -23   22   27 f   19.003   0.5036  367.441   19.109  381.513   26.669  352.594   27.394   19.387   0.6878   18.618   0.7357 0.7691212 1.007109 
1 1 1  -23   22   28 f   7.0433   0.8363   53.665   11.257   60.768   15.215   45.077   16.731   7.6699   0.9919   6.4166   1.3466 1.253316 1.672501 
1 1 1  -23   22   29 o   12.571   0.5652  160.690   14.165  146.195   19.212  177.958   20.969   11.952   0.8037   13.190   0.7949 -1.237888 1.130435 
1 1 1  -23   22   30 o   3.9358   1.0046   14.212   10.192   9.9581   13.701   19.483   15.251   3.5462   1.3668   4.3255   1.4727 -0.7792881 2.009235 
1 1 1  -23   22   31 f   9.6066   0.6694   97.358   12.648  108.236   17.131   84.321   18.753   10.246   0.8360   8.9674   1.0456 1.278363 1.338756 
1 1 1  -23   22   32 o   10.201   0.6186  109.545   12.403  117.216   16.499   99.579   18.807   10.660   0.7739   9.7428   0.9652 0.9170094 1.237113 
1 1 1  -23   22   33 o   6.0198   0.8964   41.184   10.417   44.867   13.450   35.664   16.468   6.5014   1.0344   5.5383   1.4644 0.9630275 1.792876 
1 1 1  -23   22   34 o   9.4544   0.6385   93.862   11.988   93.883   16.046   93.837   18.034   9.4831   0.8460   9.4256   0.9567 0.5748653E-01 1.277085 
1 1 1  -23   22   35 o   2.8486   0.8650   1.3467   8.9811   5.1988   11.775  -4.0121   13.888   2.9947   1.2288   2.7025   1.2178 0.2921898 1.730009 
1 1 1  -23   22   36 o   3.9040   0.9569   14.825   9.2837   7.8186   11.929   25.588   14.785   3.1672   1.2589   4.6409   1.4414 -1.473680 1.913746 
1 1 1  -23   22   37 o   9.0227   0.6598   89.802   11.398   97.627   14.657   77.829   18.130   9.6402   0.7602   8.4051   1.0785 1.235031 1.319529 
1 1 1  -23   23    1 o   19.356   0.5609  379.544   21.619  355.545   31.403  401.167   29.808   18.762   0.8369   19.950   0.7471 -1.187529 1.121821 
1 1 1  -23   23    2 o   13.720   0.6163  190.238   16.850  190.420   24.907  190.084   22.881   13.719   0.9077   13.720   0.8339 -0.2670288E-03 1.232596 
1 1 1  -23   23    3 o   10.792   0.6486  117.877   13.986  111.522   19.688  124.351   19.873   10.496   0.9379   11.089   0.8961 -0.5931311 1.297145 
1 1 1  -23   23    4 f   14.872   0.5557  222.857   16.490  202.298   22.918  244.924   23.745   14.158   0.8094   15.587   0.7617 -1.428498 1.111429 
1 1 1  -23   23    5 o   14.312   0.5840  208.255   16.592  184.672   23.917  230.136   23.038   13.515   0.8848   15.108   0.7624 -1.593461 1.167995 
1 1 1  -23   23    6 o   13.005   0.6086  170.892   15.779  171.385   23.281  170.472   21.460   13.017   0.8942   12.993   0.8258 0.2394199E-01 1.217210 
1 1 1  -23   23    7 o   3.3561   0.9945   2.5750   11.126   0.6373   17.376   3.9215   14.485   3.4054   1.4510   3.3068   1.3605 0.9860873E-01 1.989087 
1 1 1  -23   23    8 f   16.184   0.5607  267.185   17.950  233.462   26.187  297.073   24.653   15.196   0.8616   17.171   0.7179 -1.974185 1.121480 
1 1 1  -23   23    9 o   16.250   0.5355  266.452   17.394  255.476   24.595  277.434   24.602   15.912   0.7728   16.588   0.7416 -0.6755924 1.071064 
1 1 1  -23   23   10 o   34.814   0.5560  1223.56   38.712  1228.71   54.460  1218.29   55.039   34.891   0.7804   34.737   0.7922 0.1531296 1.112057 
1 1 1  -23   23   11 o   7.3096   0.8093   55.166   11.505   63.139   16.632   47.851   15.932   7.8781   1.0556   6.7410   1.2269 1.137128 1.618514 
1 1 1  -23   23   12 o   5.8174   0.9503   36.136   10.829   35.838   15.625   36.411   15.021   5.7900   1.3706   5.8447   1.3166 -0.5471563E-01 1.900520 
1 1 1  -23   23   13 o   13.900   0.5479  194.992   15.222  193.711   21.118  196.377   21.961   13.854   0.7622   13.945   0.7874 -0.9071732E-01 1.095881 
1 1 1  -23   23   14 o   13.047   0.5505  171.692   14.341  168.520   19.654  175.303   20.972   12.921   0.7605   13.172   0.7961 -0.2516155 1.100967 
1 1 1  -23   23   15 o   15.326   0.5213  236.734   15.964  230.130   22.004  244.074   23.198   15.103   0.7285   15.550   0.7459 -0.4474592 1.042601 
1 1 1  -23   23   16 o   15.741   0.5117  250.320   16.059  253.907   21.945  246.184   23.563   15.868   0.6915   15.613   0.7546 0.2555094 1.023499 
1 1 1  -23   23   17 o   12.104   0.5635  147.960   13.621  144.050   18.676  152.403   19.911   11.936   0.7823   12.272   0.8112 -0.3361378 1.126969 
1 1 1  -23   23   18 f   24.499   0.5826  602.175   27.738  632.047   45.352  584.324   35.059   24.946   0.9090   24.052   0.7288 0.8937702 1.165126 
1 1 1  -23   23   19 o   6.3827   0.8844   41.935   11.854   82.659   17.857   9.8517   15.849   9.0014   0.9919   3.7639   1.4646 5.237526 1.768844 
1 1 1  -23   23   20 o   22.964   0.5810  537.179   25.872  527.489   41.861  543.168   32.909   22.753   0.9199   23.176   0.7100 -0.4229450 1.162048 
1 1 1  -23   23   21 o   12.024   0.6787  143.720   15.857  164.659   26.347  131.827   19.857   12.670   1.0398   11.379   0.8725 1.290939 1.357350 
1 1 1  -23   23   22 o   7.6609   1.2564   73.789   19.027   90.564   22.826   35.596   34.442   9.3434   1.2215   5.9785   2.1959 3.364825 2.512756 
1 1 1  -23   23   23 o   14.908   0.8533  227.702   24.391  220.183   30.254  241.664   41.227   14.634   1.0337   15.181   1.3578 -0.5472040 1.706523 
1 1 1  -23   23   24 o   10.048   1.0511  101.598   20.108   89.656   24.390  126.938   35.529   9.2400   1.3198   10.856   1.6363 -1.616289 2.102269 
1 1 1  -23   23   25 o   13.956   0.8213  198.273   22.612  175.369   29.186  232.661   35.762   12.989   1.1235   14.923   1.1982 -1.933270 1.642536 
1 1 1  -23   23   26 o   4.4471   1.2232   9.5898   16.493  -6.1320   21.530   31.920   25.660   3.4198   1.5306   5.4744   1.9084 -2.054618 2.446349 
1 1 1  -23   23   27 o   16.134   0.6231  262.001   19.384  287.521   32.602  248.047   24.108   16.681   0.9772   15.588   0.7733 1.093041 1.246194 
1 1 1  -23   23   28 o   3.6554   1.0623   7.2858   12.058   3.8717   20.855   9.0002   14.779   3.7443   1.5924   3.5665   1.4064 0.1777358 2.124532 
1 1 1  -23   23   29 o   5.1031   1.1332   23.174   12.874   48.214   22.871   11.561   15.575   6.4347   1.7368   3.7714   1.4562 2.663275 2.266493 
1 1 1  -23   23   30 o   5.6285   1.1599   35.825   13.165   38.666   23.701   34.557   15.833   5.7359   1.8310   5.5210   1.4244 0.2149172 2.319770 
1 1 1  -23   23   31 o   5.4171   1.0116   33.985   11.199   38.242   15.452   29.274   16.253   5.7969   1.3568   5.0374   1.5008 0.7595143 2.023182 
1 1 1  -23   23   32 o   7.3746   0.8307   61.123   11.505   75.623   15.829   44.881   16.753   8.4839   0.9329   6.2652   1.3747 2.218697 1.661338 
1 1 1  -23   23   33 o   6.5030   0.8891   47.064   11.283   37.368   15.539   57.874   16.409   5.6815   1.3810   7.3244   1.1202 -1.642961 1.778188 
1 1 1  -23   23   34 o   4.8787   0.9747   26.674   10.393   15.834   13.905   40.395   15.644   3.8738   1.3994   5.8835   1.3572 -2.009747 1.949414 
1 1 1  -23   23   35 o   7.2531   0.7598   55.495   10.442   40.267   13.471   78.420   16.529   5.9568   1.1725   8.5495   0.9667 -2.592690 1.519613 
1 1 1  -23   23   36 o   3.2883   0.9271   7.1117   9.2009   1.3874   11.791   16.023   14.712   2.7261   1.1788   3.8505   1.4313 -1.124401 1.854265 
1 1 1  -23   24    1 o   20.011   0.5763  404.605   23.060  394.333   32.461  415.072   32.766   19.753   0.8217   20.269   0.8083 -0.5162144 1.152592 
1 1 1  -23   24    2 o   18.927   0.5565  361.378   21.030  367.672   30.733  355.836   28.840   19.077   0.8055   18.776   0.7680 0.3009319 1.112905 
1 1 1  -23   24    3 f   21.005   0.5281  445.067   22.183  440.649   31.264  449.546   31.481   20.900   0.7479   21.110   0.7456 -0.2105026 1.056126 
1 1 1  -23   24    4 o   14.767   0.5616  220.192   16.575  210.382   23.284  230.271   23.601   14.431   0.8067   15.102   0.7814 -0.6714706 1.123102 
1 1 1  -23   24    5 o   22.867   0.5323  528.294   24.308  511.440   35.008  543.985   33.778   22.508   0.7777   23.227   0.7271 -0.7188931 1.064655 
1 1 1  -23   24    6 o   7.5774   0.9130   63.271   12.847   43.864   19.509   78.130   17.071   6.3811   1.5451   8.7737   0.9729 -2.392592 1.825901 
1 1 1  -23   24    7 o   17.001   0.5522  292.946   18.701  275.027   27.136  309.154   25.808   16.495   0.8225   17.507   0.7371 -1.011877 1.104461 
1 1 1  -23   24    8 o   17.528   0.5293  310.236   18.541  323.132   26.124  297.146   26.319   17.900   0.7297   17.157   0.7670 0.7424164 1.058658 
1 1 1  -23   24    9 o   8.8235   0.7154   79.649   12.528   69.492   17.899   89.404   17.541   8.2579   1.0838   9.3892   0.9341 -1.131279 1.430775 
1 1 1  -23   24   10 o   11.431   0.6100  132.299   13.941  135.316   19.666  129.251   19.766   11.564   0.8503   11.298   0.8748 0.2660017 1.219973 
1 1 1  -23   24   11 o   16.342   0.5218  269.491   17.052  266.908   23.940  272.151   24.294   16.263   0.7360   16.421   0.7397 -0.1582127 1.043511 
1 1 1  -23   24   12 o   5.2273   0.9883   29.119   10.929   18.561   15.518   39.509   15.394   4.3673   1.4856   6.0873   1.3037 -1.719995 1.976506 
1 1 1  -23   24   13 o   10.911   0.5997  120.539   13.076  113.840   18.333  127.476   18.654   10.599   0.8648   11.222   0.8312 -0.6225100 1.199470 
1 1 1  -23   24   14 o   9.1955   0.6727   85.978   12.167   66.668   16.738  107.616   17.718   8.0864   1.0349   10.305   0.8597 -2.218171 1.345440 
1 1 1  -23   24   15 o   15.769   0.5144  250.613   16.207  238.501   22.306  264.156   23.588   15.367   0.7258   16.172   0.7293 -0.8046074 1.028896 
1 1 1  -23   24   16 o   23.166   0.4928  541.988   22.801  544.199   31.492  539.553   33.056   23.221   0.6781   23.110   0.7152 0.1111927 0.9855460 
1 1 1  -23   24   17 o   13.087   0.6499  179.065   16.444  152.303   25.587  197.895   21.463   12.196   1.0490   13.978   0.7677 -1.782014 1.299888 
1 1 1  -23   24   18 o   15.516   0.5999  247.852   18.074  230.778   28.694  259.083   23.271   15.034   0.9543   15.999   0.7273 -0.9645700 1.199846 
1 1 1  -23   24   19 o   10.421   0.6956  112.440   14.208  103.746   21.891  118.768   18.677   10.042   1.0900   10.801   0.8646 -0.7586203 1.391248 
1 1 1  -23   24   20 o   4.1082   1.0963   13.949   12.145   13.965   19.092   13.938   15.741   4.2093   1.6157   4.0072   1.4823 0.2020950 2.192636 
1 1 1  -23   24   21 o   3.3166   0.9918   1.0518   11.783 -14.8777   20.209   9.2548   14.502   3.0310   1.4041   3.6022   1.4012 -0.5711441 1.983615 
1 1 1  -23   24   22 o   8.8993   1.0906   94.266   15.996  103.849   18.765   68.795   30.594   10.066   0.9321   7.7325   1.9721 2.333653 2.181246 
1 1 1  -23   24   23 o   9.5118   0.9622   80.366   15.336   69.377   17.054  126.821   35.063   8.1930   1.0408   10.831   1.6187 -2.637671 1.924403 
1 1 1  -23   24   24 o   9.1766   1.1256   96.804   15.673   99.919   17.559   84.591   34.765   9.8708   0.8894   8.4823   2.0680 1.388418 2.251133 
1 1 1  -23   24   25 o   4.0325   1.1911  -0.7786   13.103  -7.2917   14.535   27.493   30.282   2.7079   1.2305   5.3572   2.0399 -2.649231 2.382294 
1 1 1  -23   24   26 o   7.3701   0.7885   56.802   11.620   57.302   16.323   56.289   16.546   7.4067   1.1019   7.3334   1.1281 0.7324457E-01 1.576982 
1 1 1  -23   24   27 o   9.8168   0.6449   99.661   12.596   87.339   17.619  112.545   18.016   9.1785   0.9598   10.455   0.8616 -1.276603 1.289771 
1 1 1  -23   24   28 o   6.0620   1.0711   44.111   13.460   27.178   22.587   53.437   16.762   5.0274   1.7872   7.0966   1.1810 -2.069252 2.142164 
1 1 1  -23   24   29 o   4.0253   0.9979   13.439   12.417 -19.5389   21.623   29.665   15.167   2.9478   1.3931   5.1028   1.4292 -2.154931 1.995883 
1 1 1  -23   24   30 o   4.2404   1.0277   18.654   12.535 -12.3366   23.229   31.386   14.888   3.2558   1.5072   5.2249   1.3975 -1.969100 2.055408 
1 1 1  -23   24   31 o   4.1635   1.1012   16.596   12.047   21.879   19.678   13.429   15.236   4.5214   1.6599   3.8056   1.4475 0.7157879 2.202398 
1 1 1  -23   24   32 o   4.5306   1.0699   23.719   12.075   11.511   19.414   31.422   15.422   3.8866   1.5843   5.1746   1.4383 -1.288065 2.139767 
1 1 1  -23   24   33 o   8.3422   0.8718   76.828   14.088   79.764   23.025   75.071   17.812   8.3650   1.3763   8.3193   1.0705 0.4566002E-01 1.743584 
1 1 1  -23   24   34 o   7.8992   0.9257   75.941   13.302   51.048   20.432   94.255   17.525   6.4107   1.5989   9.3877   0.9334 -2.976967 1.851436 
1 1 1  -23   24   35 o   6.8340   0.9535   54.606   12.499   64.535   19.055   47.110   16.558   7.3921   1.3382   6.2760   1.3585 1.116061 1.906907 
1 1 1  -23   25    1 o   19.395   0.7492  370.075   26.456  352.003   31.152  416.833   50.109   18.647   0.8353   20.142   1.2439 -1.495428 1.498330 
1 1 1  -23   25    2 o   21.139   0.7297  451.984   28.082  447.421   33.351  463.101   52.058   21.036   0.7927   21.241   1.2254 -0.2045498 1.459458 
1 1 1  -23   25    3 o   15.051   0.6101  225.897   18.187  204.689   23.785  255.753   28.220   14.220   0.8363   15.883   0.8884 -1.662731 1.220109 
1 1 1  -23   25    4 o   19.597   0.5601  384.679   21.832  355.072   29.069  422.992   33.067   18.745   0.7754   20.450   0.8085 -1.705095 1.120209 
1 1 1  -23   25    5 o   9.8672   0.7961   99.602   15.609  100.187   20.964   98.873   23.382   9.9124   1.0575   9.8219   1.1903 0.9043980E-01 1.592169 
1 1 1  -23   25    6 o   13.677   0.6407  190.241   17.418  194.433   23.533  185.163   25.904   13.856   0.8492   13.498   0.9595 0.3578081 1.281360 
1 1 1  -23   25    7 o   4.8656   1.0373   24.928   11.170   18.107   16.433   30.787   15.230   4.3735   1.5270   5.3578   1.4043 -0.9842730 2.074547 
1 1 1  -23   25    8 o   6.5815   0.9201   46.006   11.678   49.991   16.815   42.294   16.229   6.8705   1.2705   6.2926   1.3311 0.5779181 1.840147 
1 1 1  -23   25    9 o   6.6591   0.9121   47.175   11.698   45.708   16.864   48.535   16.240   6.5452   1.3336   6.7730   1.2447 -0.2277541 1.824220 
1 1 1  -23   25   10 o   19.946   0.5097  401.752   20.331  410.941   28.755  392.565   28.750   20.177   0.7126   19.716   0.7291 0.4605980 1.019493 
1 1 1  -23   25   11 o   14.026   0.5469  199.055   15.333  201.195   21.420  196.805   21.959   14.107   0.7592   13.946   0.7873 0.1604843 1.093716 
1 1 1  -23   25   12 o   19.148   0.5066  370.345   19.391  368.828   27.004  371.959   27.862   19.111   0.7065   19.186   0.7261 -0.7566833E-01 1.013105 
1 1 1  -23   25   13 o   18.443   0.5052  343.596   18.629  333.606   26.018  354.104   26.684   18.168   0.7161   18.718   0.7128 -0.5507374 1.010353 
1 1 1  -23   25   14 o   6.9156   0.8361   50.371   11.127   39.210   15.524   62.162   15.956   6.0369   1.3223   7.7944   1.0236 -1.757563 1.672214 
1 1 1  -23   25   15 o   14.158   0.5289  203.866   14.912  215.566   20.571  190.910   21.648   14.598   0.7046   13.718   0.7890 0.8800440 1.057802 
1 1 1  -23   25   16 o   10.201   0.6989  103.977   14.085  128.072   21.885   86.939   18.403   11.189   0.9780   9.2141   0.9986 1.974675 1.397737 
1 1 1  -23   25   17 o   9.6465   0.7273   96.595   13.810   88.029   20.882  103.253   18.410   9.2363   1.1304   10.057   0.9153 -0.8205109 1.454551 
1 1 1  -23   25   18 o   12.289   0.6382  154.529   15.479  152.056   23.779  156.348   20.390   12.182   0.9760   12.396   0.8224 -0.2139673 1.276302 
1 1 1  -23   25   19 o   9.4390   0.7420   93.515   13.626   82.599   21.104  101.318   17.844   8.9203   1.1829   9.9576   0.8960 -1.037282 1.483944 
1 1 1  -23   25   20 o   17.958   0.5748  328.170   20.215  331.648   32.068  325.876   26.040   18.002   0.8907   17.913   0.7268 0.8903122E-01 1.149594 
1 1 1  -23   25   21 o   6.7964   1.1493   54.417   14.618   59.555   17.097   40.456   28.183   7.5679   1.1296   6.0250   2.0018 1.542909 2.298550 
1 1 1  -23   25   22 o   4.1055   1.1570   12.139   13.898   17.382   16.165  -2.7244   27.216   4.2398   1.5114   3.9711   1.7522 0.2687418 2.314030 
1 1 1  -23   25   23 o   19.254   0.6752  382.099   22.953  382.041   26.826  382.257   44.348   19.389   0.6918   19.119   1.1598 0.2697773 1.350441 
1 1 1  -23   25   24 o   8.0039   1.1220   59.234   14.699   49.608   16.398   98.603   33.163   6.7590   1.2594   9.2488   1.8573 -2.489815 2.244039 
1 1 1  -23   25   25 f   9.5917   0.6666   95.453   12.746   99.731   17.620   90.757   18.462   9.8334   0.8959   9.3501   0.9872 0.4833021 1.333177 
1 1 1  -23   25   26 o   17.471   0.5185  313.879   18.012  340.360   24.972  285.160   26.005   18.269   0.6835   16.673   0.7799 1.595787 1.036975 
1 1 1  -23   25   27 o   9.8014   0.6380   99.904   12.491  103.214   17.446   96.422   17.892   9.9794   0.8741   9.6234   0.9296 0.3560772 1.276008 
1 1 1  -23   25   28 o   3.0363   0.9102   0.6414   10.024  -8.0076   14.266   9.0737   14.086   2.6077   1.1978   3.4648   1.3709 -0.8571539 1.820457 
1 1 1  -23   25   29 o   3.9183   1.0235   15.116   10.621   13.793   15.083   16.417   14.958   3.8282   1.4440   4.0084   1.4509 -0.1801934 2.046987 
1 1 1  -23   25   30 o   5.0020   1.0295   29.128   10.909   28.821   15.003   29.472   15.891   4.9814   1.4305   5.0226   1.4810 -0.4111481E-01 2.059077 
1 1 1  -23   25   31 f   2.6180   0.8354  -5.8429   9.5806   1.4032   13.154 -14.0309   13.982   2.8956   1.2486   2.3404   1.1102 0.5552123 1.670810 
1 1 1  -23   25   32 o   10.138   0.6427  107.834   12.864   86.447   17.271  134.480   19.278   8.9878   0.9608   11.288   0.8539 -2.300255 1.285438 
1 1 1  -23   25   33 f   8.6268   0.7117   82.391   11.944   96.065   16.240   66.281   17.627   9.5181   0.8531   7.7354   1.1394 1.782685 1.423377 
1 1 1  -23   25   34 o   3.9166   0.8765   15.691   9.6688   31.277   12.732  -5.5421   14.861   5.1470   1.2494   2.6861   1.2296 2.460878 1.753000 
1 1 1  -23   26    1 o   10.698   1.1118  129.614   19.592  138.477   22.967  105.928   37.545   11.649   0.9858   9.7470   1.9932 1.901911 2.223669 
1 1 1  -23   26    2 o   3.8357   1.1763 -16.3383   15.200 -28.7313   17.474   22.198   30.814   2.3954   1.1628   5.2759   2.0451 -2.880415 2.352598 
1 1 1  -23   26    3 o   4.6554   1.2142   20.276   13.955   25.550   15.371  -4.4555   33.283   4.9050   1.4591   4.4058   1.9412 0.4991884 2.428414 
1 1 1  -23   26    4 o   9.8372   1.0728  100.485   16.472   98.912   18.451  106.663   36.557   9.8567   0.9360   9.8177   1.9306 0.3903389E-01 2.145526 
1 1 1  -23   26    5 o   20.846   0.7138  432.226   27.135  416.399   32.069  472.119   50.913   20.275   0.7909   21.417   1.1886 -1.141846 1.427691 
1 1 1  -23   26    6 o   8.4980   1.1744   69.069   17.485   57.388   20.242  103.405   34.705   7.3053   1.4366   9.6907   1.8582 -2.385393 2.348817 
1 1 1  -23   26    7 o   21.683   0.7016  475.304   27.205  469.515   31.921  490.669   52.006   21.543   0.7409   21.823   1.1915 -0.2804356 1.403103 
1 1 1  -23   26    8 o   14.208   0.5712  204.394   16.211  190.927   22.453  219.058   23.429   13.718   0.8184   14.699   0.7970 -0.9813414 1.142329 
1 1 1  -23   26    9 o   15.065   0.5508  230.358   16.555  235.553   22.788  224.551   24.092   15.253   0.7470   14.876   0.8097 0.3764801 1.101667 
1 1 1  -23   26   10 o   11.522   0.6177  135.753   14.138  142.379   19.224  127.950   20.864   11.843   0.8116   11.201   0.9314 0.6425285 1.235375 
1 1 1  -23   26   11 o   9.0770   0.7329   85.021   13.052   87.577   17.052   81.406   20.282   9.2665   0.9201   8.8875   1.1410 0.3789721 1.465773 
1 1 1  -23   26   12 o   9.4558   0.6615   91.368   12.499   93.809   17.483   88.815   17.878   9.5901   0.9115   9.3216   0.9590 0.2684746 1.323032 
1 1 1  -23   26   13 f   11.408   0.5915  133.411   13.382  148.529   18.584  117.130   19.285   12.100   0.7680   10.716   0.8998 1.383378 1.182971 
1 1 1  -23   26   14 o   11.586   0.5810  136.971   13.417  144.220   18.570  129.054   19.407   11.918   0.7791   11.255   0.8622 0.6631870 1.162013 
1 1 1  -23   26   15 o   8.0671   0.6999   66.788   11.266   67.581   15.484   65.896   16.424   8.1253   0.9528   8.0088   1.0254 0.1165257 1.399727 
1 1 1  -23   26   16 o   12.982   0.6199  168.508   15.910  196.569   24.906  149.165   20.678   13.869   0.8979   12.094   0.8549 1.775430 1.239789 
1 1 1  -23   26   17 f   18.419   0.5775  344.408   20.854  352.785   33.087  338.887   26.860   18.571   0.8908   18.267   0.7352 0.3040142 1.155046 
1 1 1  -23   26   18 o   13.302   0.6163  183.557   15.992  168.269   24.929  194.249   20.847   12.787   0.9748   13.817   0.7544 -1.030334 1.232585 
1 1 1  -23   26   19 o   10.960   0.6734  126.524   14.302  108.778   22.173  139.170   18.717   10.241   1.0826   11.678   0.8013 -1.437805 1.346899 
1 1 1  -23   26   20 o   8.8426   0.9938   75.021   16.381   61.981   19.353  107.963   30.760   7.6752   1.2608   10.010   1.5365 -2.334873 1.987531 
1 1 1  -23   26   21 o   10.662   0.8415  115.046   15.557  110.921   17.870  127.963   31.619   10.400   0.8591   10.924   1.4472 -0.5238247 1.683025 
1 1 1  -23   26   22 o   7.2816   1.0424   51.984   12.034   47.996   13.314   69.789   28.131   6.8099   0.9775   7.7533   1.8415 -0.9434328 2.084887 
1 1 1  -23   26   23 o   16.008   0.6877  260.460   19.521  254.386   22.747  277.430   38.022   15.790   0.7203   16.225   1.1717 -0.4357290 1.375382 
1 1 1  -23   26   24 o   13.172   0.7548  181.372   17.381  180.910   20.212  182.682   34.052   13.289   0.7605   13.055   1.3041 0.2336349 1.509671 
1 1 1  -23   26   25 o   5.1568   0.9679   30.159   10.873   43.411   15.060   15.727   15.716   6.2751   1.2439   4.0386   1.4833 2.236506 1.935846 
1 1 1  -23   26   26 o   13.478   0.5700  190.144   15.170  212.858   20.837  164.525   22.130   14.389   0.7241   12.568   0.8804 1.820595 1.139908 
1 1 1  -23   26   27 o   4.1272   1.0373   17.276   10.892   12.118   14.887   23.216   15.976   3.7070   1.4258   4.5474   1.5070 -0.8403709 2.074626 
1 1 1  -23   26   28 o   2.9192   0.8771  -2.4244   9.9398 -17.4885   14.568   10.697   13.596   2.3124   1.1070   3.5260   1.3608 -1.213620 1.754191 
1 1 1  -23   26   29 o   4.5302   1.0321   23.568   10.636   24.618   15.153   22.548   14.931   4.6142   1.4631   4.4463   1.4561 0.1678295 2.064178 
1 1 1  -23   26   30 o   10.606   0.6107  118.173   12.913  113.184   17.447  124.217   19.204   10.374   0.8409   10.838   0.8859 -0.4645662 1.221473 
1 1 1  -23   26   31 o   4.5681   0.9988   24.920   10.546   32.354   14.157   15.652   15.808   5.2334   1.3452   3.9029   1.4768 1.330439 1.997647 
1 1 1  -23   26   32 o   10.456   0.6676  117.032   13.879  135.923   20.504  101.058   18.855   11.256   0.9108   9.6569   0.9763 1.599057 1.335162 
1 1 1  -23   27    1 o   4.7304   1.2052   20.224   14.626   14.197   19.506   27.965   22.106   4.2499   1.6327   5.2109   1.7731 -0.9609694 2.410306 
1 1 1  -23   27    2 o   8.1430   0.9172   68.044   14.731   63.251   19.056   75.161   23.221   7.8107   1.2199   8.4753   1.3699 -0.6645575 1.834342 
1 1 1  -23   27    3 o   8.2004   0.8684   68.975   13.670   67.038   16.995   72.525   23.006   8.0783   1.0519   8.3226   1.3822 -0.2442608 1.736898 
1 1 1  -23   27    4 f   8.2003   0.8657   71.314   13.287   73.502   16.820   67.682   21.672   8.4712   0.9928   7.9295   1.4186 0.5416918 1.731489 
1 1 1  -23   27    5 o   14.526   0.6186  214.564   17.940  197.311   24.824  233.424   25.955   13.911   0.8923   15.142   0.8571 -1.230852 1.237232 
1 1 1  -23   27    6 o   11.046   0.8887  118.638   16.532  112.102   18.649  142.627   35.726   10.485   0.8893   11.607   1.5390 -1.121140 1.777478 
1 1 1  -23   27    7 o   14.519   0.8212  225.621   20.225  233.420   23.398  202.568   40.228   15.166   0.7714   13.873   1.4499 1.292853 1.642311 
1 1 1  -23   27    8 o   4.2440   1.2232   9.5220   13.838   8.1329   15.573   14.732   30.162   3.6174   1.4382   4.8707   1.9789 -1.253270 2.446308 
1 1 1  -23   27    9 o   10.213   1.0412  117.814   16.658  123.377   19.028   99.567   34.462   11.003   0.8647   9.4225   1.8944 1.580430 2.082392 
1 1 1  -23   27   10 o   13.806   0.7866  194.095   18.770  191.497   21.621  202.043   37.819   13.728   0.7874   13.884   1.3619 -0.1559763 1.573193 
1 1 1  -23   27   11 o   13.205   0.7826  174.681   17.783  169.654   20.366  190.816   36.483   12.919   0.7882   13.491   1.3521 -0.5716076 1.565101 
1 1 1  -23   27   12 o   13.395   0.7662  171.301   17.840  158.386   20.338  214.395   37.151   12.472   0.8153   14.317   1.2975 -1.844355 1.532383 
1 1 1  -23   27   13 o   9.7420   0.9926   97.971   15.204   95.549   17.045  107.400   33.632   9.6685   0.8815   9.8155   1.7787 -0.1470709 1.985113 
1 1 1  -23   27   14 o   6.3624   0.9321   38.732   11.621   22.116   14.416   69.563   19.637   4.5592   1.4245   8.1657   1.2024 -3.606531 1.864145 
1 1 1  -23   27   15 o   12.290   0.6488  154.720   15.786  156.981   24.168  153.038   20.847   12.347   0.9787   12.234   0.8520 0.1131668 1.297616 
1 1 1  -23   27   16 o   7.4009   0.8897   58.278   12.712   71.446   18.489   46.473   17.506   8.2899   1.1151   6.5118   1.3867 1.778095 1.779440 
1 1 1  -23   27   17 o   14.371   0.6300  215.594   17.732  187.597   26.776  237.461   23.664   13.481   0.9931   15.261   0.7753 -1.779501 1.259912 
1 1 1  -23   27   18 o   8.6353   0.7457   76.765   12.823   84.500   19.247   70.593   17.194   9.0195   1.0670   8.2511   1.0419 0.7684011 1.491328 
1 1 1  -23   27   19 o   7.2857   1.1569   62.142   15.407   66.468   18.188   51.151   28.989   7.9696   1.1411   6.6018   2.0129 1.367827 2.313825 
1 1 1  -23   27   20 o   10.543   0.7872  101.251   14.695   86.157   16.756  151.541   30.584   9.1386   0.9168   11.947   1.2800 -2.808604 1.574413 
1 1 1  -23   27   21 o   2.8948   0.9568  -8.6704   10.949  -6.7162   12.166 -16.9950   25.111   2.4515   1.1185   3.3381   1.5528 -0.8865221 1.913681 
1 1 1  -23   27   22 o   4.6256   1.1456   21.389   11.193   21.330   12.393   21.652   26.074   4.4103   1.3097   4.8409   1.8799 -0.4305625 2.291175 
1 1 1  -23   27   23 o   3.3775   1.2711   9.8600   11.672   9.8600   11.672   0.0000   0.0000   3.3775   1.2711  ?   ?       ?      ? 
1 1 1  -23   27   24 o   7.5653   0.8740   59.824   12.673   48.596   16.061   78.350   20.630   6.6080   1.2612   8.5227   1.2103 -1.914697 1.748017 
1 1 1  -23   27   25 o   14.116   0.6664  219.522   17.441  243.807   21.842  176.797   28.972   15.395   0.7094   12.838   1.1284 2.556687 1.332830 
1 1 1  -23   27   26 o   15.304   0.6334  250.344   18.272  262.199   22.741  228.748   30.693   15.954   0.7127   14.655   1.0472 1.298826 1.266702 
1 1 1  -23   27   27 f   4.6153   1.0444   24.074   10.881   20.226   14.513   29.014   16.443   4.2623   1.4368   4.9682   1.5162 -0.7059221 2.088844 
1 1 1  -23   27   28 o   3.9540   1.0228   15.763   11.025   22.975   15.019   7.3361   16.236   4.4554   1.4605   3.4527   1.4323 1.002713 2.045623 
1 1 1  -23   27   29 o   5.0363   1.0373   30.741   11.173   26.614   16.591   34.167   15.115   4.7123   1.5345   5.3603   1.3960 -0.6480503 2.074537 
1 1 1  -23   27   30 o   5.3889   1.0096   36.177   11.627   22.837   17.277   47.221   15.720   4.4044   1.5634   6.3734   1.2777 -1.969009 2.019102 
1 1 1  -23   27   31 o   2.2891   0.7745 -15.2874   10.031 -19.1054   15.274 -12.3926   13.300   2.2921   1.1065   2.2862   1.0840 0.5872488E-02 1.549035 
1 1 1  -23   28    1 o   30.278   0.5695  934.041   34.487  921.012   48.538  947.324   49.010   30.064   0.8073   30.493   0.8036 -0.4289646 1.139067 
1 1 1  -23   28    2 o   15.260   0.5988  234.632   18.157  209.096   24.106  268.115   27.604   14.314   0.8420   16.206   0.8517 -1.891026 1.197633 
1 1 1  -23   28    3 o   8.3631   0.8197   72.118   13.445   70.048   17.292   75.281   21.378   8.2405   1.0492   8.4857   1.2596 -0.2451954 1.639381 
1 1 1  -23   28    4 o   7.4885   0.9749   60.070   13.963   55.680   18.460   65.941   21.347   7.1815   1.3344   7.7955   1.4216 -0.6139998 1.949730 
1 1 1  -23   28    5 o   5.7654   1.1224   37.324   13.633   45.138   18.386   27.781   20.318   6.4073   1.4665   5.1235   1.6996 1.283733 2.244821 
1 1 1  -23   28    6 o   13.652   0.5788  190.166   15.763  192.430   21.612  187.593   23.041   13.749   0.7859   13.555   0.8499 0.1941261 1.157594 
1 1 1  -23   28    7 o   14.772   0.5626  222.874   16.573  238.056   23.179  206.997   23.704   15.300   0.7575   14.243   0.8321 1.057428 1.125278 
1 1 1  -23   28    8 o   16.030   0.5470  261.086   17.512  241.969   24.246  281.935   25.319   15.413   0.7865   16.647   0.7605 -1.234162 1.094041 
1 1 1  -23   28    9 o   8.8977   0.7281   81.930   12.863   83.579   17.299   79.891   19.238   9.0165   0.9593   8.7789   1.0957 0.2376032 1.456272 
1 1 1  -23   28   10 o   11.979   0.6299  146.350   14.891  142.946   19.445  151.177   23.157   11.833   0.8217   12.125   0.9549 -0.2922907 1.259763 
1 1 1  -23   28   11 o   20.579   0.6897  434.394   24.992  432.378   29.130  440.019   48.648   20.632   0.7059   20.526   1.1850 0.1056557 1.379346 
1 1 1  -23   28   12 o   3.9203   1.1801  -0.4229   17.529   15.867   22.423 -26.0223   28.108   4.4621   1.7404   3.3784   1.5941 1.083685 2.360123 
1 1 1  -23   28   13 o   5.5476   1.3132   27.018   18.182   8.0953   23.288   56.566   29.101   4.1286   1.7143   6.9667   1.9897 -2.838004 2.626389 
1 1 1  -23   28   14 o   7.3568   2.0002   63.513   30.204   0.0000   0.0000   63.513   30.204  ?   ?    7.3568   2.0002      ?      ? 
1 1 1  -23   28   15 o   10.970   1.5157  129.930   33.254   0.0000   0.0000  129.930   33.254  ?   ?    10.970   1.5157      ?      ? 
1 1 1  -23   28   16 o   16.575   1.2243  289.557   40.585   0.0000   0.0000  289.557   40.585  ?   ?    16.575   1.2243      ?      ? 
1 1 1  -23   28   17 o   4.9526   1.9160   22.269   27.004   0.0000   0.0000   22.269   27.004  ?   ?    4.9526   1.9160      ?      ? 
1 1 1  -23   28   18 o   6.6275   1.9801   52.265   28.261   0.0000   0.0000   52.265   28.261  ?   ?    6.6275   1.9801      ?      ? 
1 1 1  -23   28   19 o   5.8110   1.3818   38.584   19.251   47.448   27.364   29.899   27.087   6.3165   1.9608   5.3055   1.9476 1.011006 2.763639 
1 1 1  -23   28   20 o   10.002   0.8825  108.407   14.872  109.819   17.090  104.002   30.187   10.322   0.8279   9.6826   1.5588 0.6389208 1.765038 
1 1 1  -23   28   21 o   10.332   0.7969  110.123   16.468  110.123   16.468   0.0000   0.0000   10.332   0.7969  ?   ?       ?      ? 
1 1 1  -23   28   22 o   8.5932   0.9666   78.976   13.130   76.549   14.754   88.213   28.780   8.5762   0.8602   8.6102   1.7313 -0.3397083E-01 1.933224 
1 1 1  -23   28   23 o   9.2767   0.6647   89.318   12.128   84.584   15.625   96.493   19.236   9.0045   0.8676   9.5490   1.0072 -0.5444746 1.329408 
1 1 1  -23   28   24 o   9.7685   0.6243   97.424   11.858   90.031   14.884  110.270   19.620   9.3129   0.7991   10.224   0.9595 -0.9113045 1.248668 
1 1 1  -23   28   25 o   19.868   0.5157  409.802   20.376  454.433   28.642  364.071   28.993   21.009   0.6817   18.727   0.7741 2.282148 1.031458 
1 1 1  -23   28   26 o   4.8175   1.0375   27.479   11.288   18.947   16.449   35.073   15.520   4.1828   1.5204   5.4522   1.4120 -1.269433 2.074914 
1 1 1  -23   28   27 o   7.1856   0.8742   58.556   12.122   48.138   17.097   69.087   17.189   6.4037   1.3759   7.9675   1.0787 -1.563828 1.748363 
1 1 1  -23   28   28 o   8.1211   0.7756   72.436   12.583   74.476   17.592   70.299   18.005   8.2588   1.0650   7.9833   1.1277 0.2755442 1.551114 
1 1 1  -23   28   29 o   2.4176   0.8097 -13.1193   10.373 -10.6600   15.379 -15.1718   14.050   2.5548   1.1972   2.2804   1.0905 0.2744091 1.619364 
1 1 1  -23   29    1 o   7.6938   0.9877   64.613   14.706   71.378   20.099   56.818   21.574   8.2483   1.2184   7.1394   1.5549 1.108962 1.975418 
1 1 1  -23   29    2 o   12.631   0.6271  163.341   15.740  160.798   21.033  166.577   23.731   12.536   0.8389   12.726   0.9324 -0.1894369 1.254224 
1 1 1  -23   29    3 o   6.0949   1.0614   38.306   12.661   28.187   15.814   56.377   21.133   5.0657   1.4728   7.1242   1.5289 -2.058507 2.122880 
1 1 1  -23   29    4 o   11.288   0.7213  131.179   16.152  109.836   22.108  155.616   23.657   10.287   1.0745   12.289   0.9625 -2.002038 1.442561 
1 1 1  -23   29    5 o   12.795   0.5950  166.516   15.180  153.537   20.551  182.100   22.520   12.250   0.8388   13.339   0.8441 -1.088978 1.190021 
1 1 1  -23   29    6 o   11.924   0.6087  145.638   14.494  145.102   19.927  146.240   21.121   11.909   0.8366   11.940   0.8845 -0.3075790E-01 1.217490 
1 1 1  -23   29    7 o   8.1807   0.7676   69.505   12.544   64.860   17.515   74.396   17.972   7.8934   1.1095   8.4680   1.0612 -0.5745392 1.535289 
1 1 1  -23   29    8 o   6.5530   0.9076   49.123   11.495   68.986   15.737   26.398   16.832   8.1793   0.9620   4.9268   1.5393 3.252470 1.815133 
1 1 1  -23   29    9 o   17.919   0.5317  326.380   19.021  311.969   25.983  343.021   27.921   17.499   0.7424   18.340   0.7612 -0.8415413 1.063320 
1 1 1  -23   29   10 o   5.1796   1.2202   27.393   14.673   38.243   23.453   20.414   18.810   5.8148   1.8170   4.5444   1.6293 1.270431 2.440478 
1 1 1  -23   29   11 o   4.3008   1.1109   14.155   14.417 -11.5885   23.108   30.560   18.447   3.3539   1.5346   5.2476   1.6068 -1.893624 2.221869 
1 1 1  -23   29   12 o   5.7048   1.2140   36.727   14.775   36.911   23.625   36.608   18.935   5.7135   1.8285   5.6962   1.5974 0.1736450E-01 2.427979 
1 1 1  -23   29   13 o   5.0857   1.5131   28.732   16.528   0.0000   0.0000   28.732   16.528  ?   ?    5.0857   1.5131      ?      ? 
1 1 1  -23   29   14 o   11.263   0.8901  130.802   20.052   0.0000   0.0000  130.802   20.052  ?   ?    11.263   0.8901      ?      ? 
1 1 1  -23   29   15 o   2.1109   1.0339 -26.9674   14.721   0.0000   0.0000 -26.9674   14.721  ?   ?    2.1109   1.0339      ?      ? 
1 1 1  -23   29   16 o   13.038   0.8103  174.742   21.130   0.0000   0.0000  174.742   21.130  ?   ?    13.038   0.8103      ?      ? 
1 1 1  -23   29   17 o   4.4960   1.5211   21.690   16.267   0.0000   0.0000   21.690   16.267  ?   ?    4.4960   1.5211      ?      ? 
1 1 1  -23   29   18 o   6.1424   2.0002   46.056   28.190   0.0000   0.0000   46.056   28.190  ?   ?    6.1424   2.0002      ?      ? 
1 1 1  -23   29   19 o   5.7254   1.1526   31.119   17.767  -8.4047   24.501   74.949   25.801   3.4789   1.5873   7.9718   1.6717 -4.492938 2.305212 
1 1 1  -23   29   20 o   6.6107   1.3746   55.236   19.722   44.489   28.293   65.394   27.506   5.9638   2.0061   7.2575   1.8799 -1.293681 2.749266 
1 1 1  -23   29   21 o   3.4844   1.1007  -9.4591   16.795   11.107   23.395 -31.3294   24.126   4.1129   1.7139   2.8559   1.3816 1.257028 2.201404 
1 1 1  -23   29   22 o   7.0829   1.0588   54.229   12.224   51.559   13.674   64.853   27.279   6.9797   0.9796   7.1861   1.8774 -0.2064147 2.117558 
1 1 1  -23   29   23 f   3.5296   1.0813   3.7554   13.487   4.2981   16.544   2.6798   23.288   3.3366   1.4186   3.7225   1.6324 -0.3858945 2.162682 
1 1 1  -23   29   24 o   7.3931   1.1017   62.410   14.622   58.840   17.205   71.694   27.747   7.3186   1.1754   7.4676   1.8638 -0.1489406 2.203464 
1 1 1  -23   29   25 o   3.7960   1.0533   12.583   12.633   21.410   14.765 -11.5297   24.404   4.3068   1.4492   3.2853   1.5290 1.021476 2.106686 
1 1 1  -23   29   26 o   3.4103   0.9753   5.4401   12.196   18.775   14.102 -34.1264   24.290   4.0711   1.4150   2.7495   1.3427 1.321607 1.950665 
1 1 1  -23   29   27 o   2.6748   0.8687  -8.6121   10.963   0.8316   15.201 -18.8479   15.826   2.9929   1.3155   2.3566   1.1348 0.6362476 1.737323 
1 1 1  -23   30    1 o   14.238   0.6207  208.803   17.630  228.330   25.188  190.049   24.684   14.906   0.8449   13.570   0.9095 1.335813 1.241408 
1 1 1  -23   30    2 o   2.7577   0.8921  -8.7336   10.507 -11.2809   13.085  -4.1105   17.628   2.3805   1.1118   3.1349   1.3953 -0.7544386 1.784139 
1 1 1  -23   30    3 f   13.031   0.6021  173.594   15.630  164.552   21.003  184.817   23.399   12.662   0.8294   13.400   0.8731 -0.7384338 1.204218 
1 1 1  -23   30    4 o   5.9783   1.0591   40.682   13.327   57.546   18.641   23.051   19.060   7.2487   1.3350   4.7079   1.6445 2.540873 2.118159 
1 1 1  -23   30    5 o   16.159   0.5465  267.078   17.570  232.639   24.454  303.831   25.262   15.063   0.8117   17.254   0.7321 -2.190992 1.093068 
1 1 1  -23   30    6 o   4.1384   1.0017   14.708   11.012   1.4977   15.274   29.004   15.889   3.1744   1.3567   5.1023   1.4742 -1.927896 2.003473 
1 1 1  -23   30    7 o   3.7373   1.0169   10.881   10.756   7.3962   14.657   14.948   15.835   3.4522   1.3875   4.0224   1.4870 -0.5702715 2.033796 
1 1 1  -23   30    8 o   6.8187   0.9298   50.389   12.135   45.710   16.020   56.686   18.586   6.4559   1.2859   7.1814   1.3434 -0.7254510 1.859689 
1 1 1  -23   30    9 f   6.4616   1.2000   48.283   15.371   47.184   25.430   48.916   19.294   6.3345   1.8750   6.5887   1.4981 -0.2542071 2.399980 
1 1 1  -23   30   10 o   17.126   0.7020  314.359   22.265  278.600   38.348  332.542   27.346   16.230   1.1814   18.023   0.7586 -1.792786 1.404001 
1 1 1  -23   30   11 f   12.217   0.7787  160.514   18.012  144.162   29.810  169.917   22.606   11.608   1.2841   12.826   0.8813 -1.217906 1.557370 
1 1 1  -23   30   12 o   10.089   0.8583  112.488   16.007   95.595   27.171  121.467   19.810   9.3541   1.4524   10.824   0.9151 -1.470142 1.716596 
1 1 1  -23   30   13 f   5.2006   1.4950   30.708   16.378   0.0000   0.0000   30.708   16.378  ?   ?    5.2006   1.4950      ?      ? 
1 1 1  -23   30   14 o   8.0320   1.0674   68.090   17.147   0.0000   0.0000   68.090   17.147  ?   ?    8.0320   1.0674      ?      ? 
1 1 1  -23   30   15 o   12.614   0.8329  164.901   21.013   0.0000   0.0000  164.901   21.013  ?   ?    12.614   0.8329      ?      ? 
1 1 1  -23   30   16 o   7.4899   1.1589   60.274   17.360   0.0000   0.0000   60.274   17.360  ?   ?    7.4899   1.1589      ?      ? 
1 1 1  -23   30   17 o   8.0028   1.8419   78.516   28.869   0.0000   0.0000   78.516   28.869  ?   ?    8.0028   1.8419      ?      ? 
1 1 1  -23   30   18 o   6.2250   1.2790   49.158   17.535   59.820   22.904   34.057   27.258   7.0813   1.6481   5.3687   1.9562 1.712568 2.557969 
1 1 1  -23   30   19 o   9.7789   1.1089  114.648   20.091  136.173   26.724   86.666   30.470   11.198   1.1932   8.3595   1.8694 2.838788 2.217728 
1 1 1  -23   30   20 o   4.0663   1.2269   8.5373   17.766   2.1605   25.943   14.169   24.380   3.8694   1.7089   4.2633   1.7608 -0.3939230 2.453706 
1 1 1  -23   30   21 o   5.8656   1.3318   44.036   18.647   27.873   26.969   58.841   25.811   4.9509   1.9149   6.7803   1.8513 -1.829397 2.663509 
1 1 1  -23   30   22 o   3.9790   1.0387   15.204   12.938 -20.9542   25.667   27.522   14.981   3.1434   1.4950   4.8147   1.4423 -1.671258 2.077306 
1 1 1  -23   30   23 o   4.3711   1.1938   18.552   13.335   28.168   26.219   15.197   15.487   4.8773   1.8876   3.8649   1.4619 1.012338 2.387527 
1 1 1  -23   30   24 o   3.5786   1.0176   9.9473   11.236   16.099   16.733   4.8963   15.162   3.9474   1.5132   3.2098   1.3611 0.7376134 2.035265 
1 1 1  -23   30   25 o   10.534   0.8256  120.891   15.499  116.437   18.136  132.954   29.849   10.442   0.8684   10.626   1.4045 -0.1839428 1.651294 
1 1 1  -23   31    1 o   3.5214   1.0413   5.2981   12.300   2.5594   17.000   8.3066   17.817   3.3445   1.4304   3.6984   1.5138 -0.3538375 2.082694 
1 1 1  -23   31    2 o   5.4693   1.0364   32.096   11.626   22.558   14.905   46.915   18.578   4.5251   1.4527   6.4135   1.4786 -1.888413 2.072856 
1 1 1  -23   31    3 o   11.119   0.6505  127.743   14.395  111.448   19.573  146.940   21.244   10.340   0.9465   11.899   0.8927 -1.559604 1.301034 
1 1 1  -23   31    4 o   10.584   0.7494  118.533   15.659  121.914   20.771  114.081   23.833   10.808   0.9609   10.361   1.1501 0.4464245 1.498723 
1 1 1  -23   31    5 o   4.8332   1.0651   23.287   11.236   15.468   13.884   38.125   19.128   3.9337   1.4009   5.7327   1.6048 -1.798988 2.130250 
1 1 1  -23   31    6 o   5.1106   1.0950   28.673   11.983   23.762   15.345   36.349   19.184   4.6262   1.4729   5.5949   1.6208 -0.9687901 2.190099 
1 1 1  -23   31    7 o   9.9541   0.6674  103.283   13.222  102.038   17.808  104.813   19.739   9.9067   0.8988   10.001   0.9868 -0.9471321E-01 1.334778 
1 1 1  -23   31    8 o   12.563   0.7539  163.920   18.208  177.862   30.708  156.360   22.612   12.882   1.1919   12.244   0.9234 0.6388588 1.507737 
1 1 1  -23   31    9 o   3.9193   1.0716  -1.0470   13.536   33.583   22.354 -21.0960   17.009   5.3595   1.7829   2.4791   1.1893 2.880401 2.143193 
1 1 1  -23   31   10 o   5.8401   1.1989   39.896   14.607   45.549   23.127   36.144   18.840   6.1342   1.7803   5.5460   1.6061 0.5881252 2.397739 
1 1 1  -23   31   11 o   16.743   0.7092  310.212   21.653  255.537   37.313  337.972   26.588   15.370   1.2138   18.116   0.7338 -2.745399 1.418403 
1 1 1  -23   31   12 o   10.648   0.9059  118.657   19.292   0.0000   0.0000  118.657   19.292  ?   ?    10.648   0.9059      ?      ? 
1 1 1  -23   31   13 o   12.782   0.8177  169.647   20.904   0.0000   0.0000  169.647   20.904  ?   ?    12.782   0.8177      ?      ? 
1 1 1  -23   31   14 o   5.5806   1.4456   36.166   16.264   0.0000   0.0000   36.166   16.264  ?   ?    5.5806   1.4456      ?      ? 
1 1 1  -23   31   15 o   6.1998   1.2983   43.512   15.582   0.0000   0.0000   43.512   15.582  ?   ?    6.1998   1.2983      ?      ? 
1 1 1  -23   31   16 o   15.711   0.7454  255.286   23.423   0.0000   0.0000  255.286   23.423  ?   ?    15.711   0.7454      ?      ? 
1 1 1  -23   31   17 o   8.3091   1.0478   80.130   16.658   76.535   25.827   82.691   21.799   7.9581   1.6757   8.6601   1.2586 -0.7020626 2.095690 
1 1 1  -23   31   18 o   4.6125   1.2597   22.431   16.316   19.022   21.414   27.150   25.193   4.3487   1.6995   4.8763   1.8597 -0.5275626 2.519303 
1 1 1  -23   31   19 o   7.1786   1.2570   66.461   17.958   72.030   23.587   58.782   27.700   7.7209   1.5807   6.6363   1.9549 1.084584 2.513973 
1 1 1  -23   31   20 o   3.1007   1.0321 -17.8762   16.499  -4.8449   24.478 -28.7261   22.335   3.4833   1.5882   2.7181   1.3184 0.7651961 2.064121 
1 1 1  -23   31   21 o   8.3880   0.9858   71.081   15.077  117.282   28.581   53.266   17.748   10.045   1.4226   6.7307   1.3651 3.314740 1.971624 
1 1 1  -23   31   22 o   11.254   0.8026  139.215   16.655  144.743   29.974  136.746   20.032   11.192   1.3390   11.316   0.8852 -0.1235809 1.605169 
1 1 1  -23   31   23 o   3.4098   1.0727  -0.4458   13.071   13.923   25.170  -5.7520   15.295   4.1016   1.7469   2.7179   1.2454 1.383620 2.145414 
1 1 1  -23   32    1 o   11.103   0.6711  129.177   14.867  118.714   20.296  141.293   21.840   10.616   0.9559   11.590   0.9422 -0.9740124 1.342201 
1 1 1  -23   32    2 o   6.8733   1.0839   52.858   13.464   49.361   15.948   61.533   25.122   6.6494   1.2450   7.0971   1.7746 -0.4476156 2.167741 
1 1 1  -23   32    3 f   12.426   0.5969  161.800   14.694  138.148   20.888  184.970   20.674   11.481   0.9097   13.370   0.7731 -1.889275 1.193813 
1 1 1  -23   32    4 o   4.7238   1.0149   25.609   10.486   28.037   14.386   22.855   15.317   4.9402   1.3948   4.5074   1.4748 0.4328699 2.029884 
1 1 1  -23   32    5 o   13.311   0.5549  183.512   14.768  176.666   20.752  190.537   21.021   13.054   0.7948   13.569   0.7746 -0.5148869 1.109847 
1 1 1  -23   32    6 o   5.3208   1.0146   32.654   11.163   26.397   15.508   39.383   16.082   4.7912   1.4743   5.8504   1.3942 -1.059124 2.029128 
1 1 1  -23   32    7 o   6.0959   0.9974   43.398   12.422   55.650   17.029   29.463   18.162   7.1692   1.1877   5.0226   1.6027 2.146615 1.994791 
1 1 1  -23   32    8 o   5.6312   1.1519   33.298   14.050   59.202   23.384   18.663   17.576   7.0097   1.6881   4.2526   1.5676 2.757072 2.303759 
1 1 1  -23   32    9 o   10.524   0.8245  118.136   16.527  125.193   28.237  114.459   20.384   10.643   1.3266   10.404   0.9796 0.2387524 1.649058 
1 1 1  -23   32   10 o   6.6394   1.1466   50.443   14.493   61.599   24.972   44.776   17.797   7.0814   1.7685   6.1975   1.4599 0.8838615 2.293205 
1 1 1  -23   32   11 o   11.311   0.8619  133.845   19.497   0.0000   0.0000  133.845   19.497  ?   ?    11.311   0.8619      ?      ? 
1 1 1  -23   32   12 o   14.513   0.7386  217.969   21.439   0.0000   0.0000  217.969   21.439  ?   ?    14.513   0.7386      ?      ? 
1 1 1  -23   32   13 o   11.947   0.8132  148.994   19.431   0.0000   0.0000  148.994   19.431  ?   ?    11.947   0.8132      ?      ? 
1 1 1  -23   32   14 o   9.5192   0.9026   95.757   17.184   0.0000   0.0000   95.757   17.184  ?   ?    9.5192   0.9026      ?      ? 
1 1 1  -23   32   15 f   12.590   0.8089  166.056   20.367   0.0000   0.0000  166.056   20.367  ?   ?    12.590   0.8089      ?      ? 
1 1 1  -23   32   16 o   2.1166   1.0501 -35.5528   16.920   0.0000   0.0000 -35.5528   16.920  ?   ?    2.1166   1.0501      ?      ? 
1 1 1  -23   32   17 o   6.5957   1.1070   52.070   16.715   90.438   24.446   18.379   22.907   8.8794   1.3766   4.3119   1.7341 4.567439 2.214058 
1 1 1  -23   32   18 o   6.9601   1.1438   59.585   15.680   73.600   23.394   48.154   21.128   7.7666   1.5602   6.1537   1.6728 1.612908 2.287505 
1 1 1  -23   32   19 o   3.4145   1.0375   2.6309   12.645   15.136   20.381  -5.1951   16.123   4.0059   1.6270   2.8231   1.2879 1.182716 2.075035 
1 1 1  -23   32   20 o   3.8666   1.0680  -0.5674   13.176   39.099   23.029 -19.8707   16.065   5.3838   1.8099   2.3494   1.1343 3.034395 2.135973 
1 1 1  -23   33    1 o   3.4602   1.0262   5.0721   12.345   13.390   17.397  -3.3641   17.520   3.8636   1.5252   3.0567   1.3735 0.8069305 2.052498 
1 1 1  -23   33    2 o   6.9305   0.9462   56.620   12.470   45.308   19.336   64.673   16.316   6.1131   1.5725   7.7480   1.0529 -1.634892 1.892467 
1 1 1  -23   33    3 o   4.7982   1.0877   27.137   11.737   27.992   17.968   26.500   15.502   4.8507   1.5978   4.7456   1.4763 0.1050897 2.175379 
1 1 1  -23   33    4 o   11.880   0.6250  149.416   14.740  142.202   21.855  155.435   19.963   11.572   0.9443   12.187   0.8190 -0.6146889 1.249978 
1 1 1  -23   33    5 o   4.0173   1.0385   16.988   10.966   13.444   16.401   19.853   14.748   3.8225   1.4892   4.2120   1.4480 -0.3895104 2.077068 
1 1 1  -23   33    6 o   4.0368   1.0534   16.896   11.328   13.201   16.085   20.531   15.955   3.7898   1.4752   4.2837   1.5042 -0.4939082 2.106835 
1 1 1  -23   33    7 o   4.0011   1.1180   10.655   13.097   27.638   22.140   1.5135   16.244   4.8426   1.7633   3.1596   1.3750 1.682985 2.236004 
1 1 1  -23   33    8 o   4.9774   1.1837   30.066   13.701   28.250   23.076   31.056   17.027   4.8806   1.7967   5.0743   1.5417 -0.1936874 2.367417 
1 1 1  -23   33    9 o   3.1940   1.0050  -1.1582   12.913 -10.6055   21.559   4.1282   16.127   3.1187   1.4466   3.2694   1.3956 -0.1506927 2.010062 
1 1 1  -23   33   10 o   4.0776   1.4673   18.201   15.269   0.0000   0.0000   18.201   15.269  ?   ?    4.0776   1.4673      ?      ? 
1 1 1  -23   33   11 o   6.6872   1.0525   48.485   14.077   0.0000   0.0000   48.485   14.077  ?   ?    6.6872   1.0525      ?      ? 
1 1 1  -23   33   12 o   3.2154   1.2857   7.9317   12.513   0.0000   0.0000   7.9317   12.513  ?   ?    3.2154   1.2857      ?      ? 
1 1 1  -23   33   13 o   5.7839   1.2435   38.608   13.957   0.0000   0.0000   38.608   13.957  ?   ?    5.7839   1.2435      ?      ? 
1 1 1  -23   33   14 o   7.0846   1.0700   54.917   15.161   0.0000   0.0000   54.917   15.161  ?   ?    7.0846   1.0700      ?      ? 
1 1 1  -23   33   15 o   5.4880   1.7402   39.474   21.437   0.0000   0.0000   39.474   21.437  ?   ?    5.4880   1.7402      ?      ? 
1 1 1  -23   33   16 o   8.7679   1.0599   92.821   18.194   98.736   26.371   87.448   25.134   9.1131   1.4469   8.4226   1.5491 0.6904793 2.119735 
1 1 1  -23   33   17 f   6.1856   1.1370   47.554   16.496   84.251   24.246   15.928   22.508   8.2793   1.5203   4.0918   1.6911 4.187477 2.273957 
1 1 1  -23   34    1 o   5.5541   1.0110   39.242   12.086   21.847   18.374   52.507   16.045   4.3501   1.6029   6.7582   1.2325 -2.408102 2.021982 
1 1 1  -23   34    2 o   7.2691   0.8872   59.937   12.542   63.428   19.004   57.243   16.694   7.3645   1.3396   7.1736   1.1636 0.1909556 1.774384 
1 1 1  -23   34    3 o   5.9439   0.9671   40.292   11.983   62.796   18.167   22.963   15.942   7.4823   1.2140   4.4055   1.5057 3.076807 1.934166 
1 1 1  -23   34    4 o   9.1098   0.7302   90.480   13.208   88.330   19.710   92.233   17.795   8.9621   1.0996   9.2576   0.9611 -0.2954702 1.460455 
1 1 1  -23   34    5 o   3.2005   0.9650   2.4748   11.419   11.553   15.605  -7.9899   16.754   3.6146   1.4389   2.7864   1.2864 0.8282247 1.930082 
1 1 1  -23   34    6 o   8.0530   1.0001   73.500   15.019   86.466   25.924   66.950   18.427   8.3694   1.6072   7.7366   1.1909 0.6328125 2.000300 
1 1 1  -23   34    7 o   5.4599   1.1501   39.251   13.685   29.694   23.758   43.998   16.742   4.8713   1.8173   6.0485   1.4100 -1.177144 2.300111 
1 1 1  -23   34    8 o   6.1405   1.1331   48.441   13.731   44.238   23.813   50.535   16.806   5.7329   1.8358   6.5481   1.3287 -0.8152552 2.266201 
1 1 1  -23   34    9 o   6.2576   1.1013   46.116   12.772   57.303   23.816   41.600   15.132   6.5845   1.7703   5.9306   1.3106 0.6538887 2.202626 
1 1 1  -23   34   10 o   9.7086   0.8512  100.389   16.528   0.0000   0.0000  100.389   16.528  ?   ?    9.7086   0.8512      ?      ? 
1 1 1  -23   34   11 o   8.4657   0.9259   77.272   15.677   0.0000   0.0000   77.272   15.677  ?   ?    8.4657   0.9259      ?      ? 
1 1 1  -23   34   12 o   6.8002   1.0338   50.791   14.059   0.0000   0.0000   50.791   14.059  ?   ?    6.8002   1.0338      ?      ? 
1 1 1  -22    0    1 o   25.665   0.7589  665.746   38.652  619.250   55.678  708.999   53.701   24.783   1.1286   26.547   1.0148 -0.000000 0.000000 
1 1 1  -22    0    2 o   21.440   0.7415  461.964   31.559  501.202   46.252  427.783   43.169   22.296   1.0424   20.585   1.0549 -0.000000 0.000000 
1 1 1  -22    0    3 o   97.146   1.5887  9525.20  308.285  9515.21  437.236  9535.07  434.737   97.092   2.2544   97.200   2.2390 -0.000000 0.000000 
1 1 1  -22    0    4 o   10.004   1.0530  107.394   19.448  101.216   28.755  112.603   26.403   9.6603   1.6269   10.348   1.3372 -0.000000 0.000000 
1 1 1  -22    0    5 o   5.2418   1.5275   38.830   16.033   34.499   23.135   42.832   22.240   4.8618   2.2044   5.6217   2.1151 -0.000000 0.000000 
1 1 1  -22    0    6 o   43.485   0.8768  1901.88   76.048  1844.40  108.756  1956.87  106.380   42.835   1.2720   44.136   1.2072 -0.000000 0.000000 
1 1 1  -22    0    7 o   16.868   0.7972  291.081   26.154  276.305   40.268  301.862   34.397   16.464   1.2391   17.273   1.0034 -0.000000 0.000000 
1 1 1  -22    0    8 f   75.759   1.2782  5781.67  193.412  5842.73  274.914  5721.83  272.158   76.156   1.8072   75.362   1.8080 -0.000000 0.000000 
1 1 1  -22    0    9 o   39.384   0.8291  1561.40   65.069  1510.73   93.799  1608.40   90.340   38.759   1.2127   40.010   1.1310 -0.000000 0.000000 
1 1 1  -22    0   10 o   22.093   0.7225  491.418   31.621  500.146   47.227  484.326   42.572   22.264   1.0662   21.923   0.9754 -0.000000 0.000000 
1 1 1  -22    0   11 o   13.334   0.8183  178.302   21.180  208.421   33.286  157.811   27.456   14.272   1.1849   12.396   1.1290 -0.000000 0.000000 
1 1 1  -22    0   12 o   33.662   0.7604  1137.83   51.002  1164.72   74.424  1114.02   70.031   34.034   1.0960   33.290   1.0542 -0.000000 0.000000 
1 1 1  -22    0   13 o   19.080   0.6953  369.643   26.200  344.901   38.412  391.168   35.828   18.462   1.0480   19.697   0.9139 -0.000000 0.000000 
1 1 1  -22    0   14 o   18.125   0.6761  330.743   24.267  345.358   36.147  318.750   32.744   18.486   0.9840   17.764   0.9274 -0.000000 0.000000 
1 1 1  -22    0   15 o   51.466   0.9435  2665.43   96.939  2662.71  138.777  2668.01  135.468   51.436   1.3511   51.495   1.3173 -0.000000 0.000000 
1 1 1  -22    0   16 o   4.3919   1.3875   28.277   13.188   24.021   19.917   31.600   17.600   4.0215   2.0179   4.7622   1.9051 -0.000000 0.000000 
1 1 1  -22    0   17 o   40.153   0.8138  1628.54   64.969  1501.04   93.386  1748.13   90.446   38.606   1.2122   41.699   1.0862 -0.000000 0.000000 
1 1 1  -22    0   18 o   34.993   0.7481  1230.55   52.215  1269.59   75.566  1194.87   72.232   35.523   1.0658   34.462   1.0502 -0.000000 0.000000 
1 1 1  -22    0   19 o   12.513   0.7312  162.225   17.737  145.073   26.401  176.339   23.948   11.861   1.1370   13.166   0.9197 -0.000000 0.000000 
1 1 1  -22    0   20 o   2.9643   1.2294   10.304   12.230   11.583   18.090   9.2276   16.597   3.0736   1.7876   2.8550   1.6882 -0.000000 0.000000 
1 1 1  -22    0   21 o   15.615   0.6600  246.403   20.382  256.028   30.235  238.386   27.595   15.891   0.9593   15.340   0.9067 -0.000000 0.000000 
1 1 1  -22    0   22 o   25.575   0.6687  658.926   34.047  656.227   49.468  661.355   46.932   25.520   0.9724   25.631   0.9182 -0.000000 0.000000 
1 1 1  -22    0   23 o   11.745   0.7357  142.566   16.841  131.740   24.602  152.114   23.103   11.290   1.1145   12.200   0.9605 -0.000000 0.000000 
1 1 1  -22    0   24 o   30.616   0.7000  944.083   42.705  945.284   62.016  943.000   58.893   30.629   1.0149   30.603   0.9644 -0.000000 0.000000 
1 1 1  -22    0   25 o   12.694   0.6986  166.441   17.260  148.310   25.457  181.866   23.480   12.009   1.0800   13.379   0.8865 -0.000000 0.000000 
1 1 1  -22    0   26 o   32.343   0.7138  1053.14   46.042  1070.98   66.515  1036.73   63.797   32.604   1.0223   32.083   0.9964 -0.000000 0.000000 
1 1 1  -22    0   27 o   16.681   0.6569  282.220   21.726  278.095   31.481  285.972   30.021   16.556   0.9581   16.805   0.8991 -0.000000 0.000000 
1 1 1  -22    0   28 o   49.830   0.9100  2508.14   90.495  2635.68  129.384  2385.99  126.618   51.079   1.2683   48.580   1.3053 -0.000000 0.000000 
1 1 1  -22    0   29 o   8.3393   1.0093   77.632   14.626   59.457   20.914   95.029   20.462   7.1498   1.6837   9.5288   1.1135 -0.000000 0.000000 
1 1 1  -22    0   30 o   6.6866   1.1846   53.686   13.735   66.128   19.515   41.473   19.335   7.7516   1.3924   5.6216   1.9168 -0.000000 0.000000 
1 1 1  -22    0   31 o   46.457   0.8735  2182.08   81.009  2162.48  115.435  2201.11  113.712   46.244   1.2502   46.669   1.2202 -0.000000 0.000000 
1 1 1  -22    0   32 o   1.8397   0.8964 -11.5802   10.979  -7.9119   14.633 -16.3061   16.609   1.8845   1.2808   1.7950   1.2545 -0.000000 0.000000 
1 1 1  -22    0   33 o   11.512   1.0705  136.901   24.158   0.0000   0.0000  136.901   24.158   11.512   1.0705   11.512   1.0705 -0.000000 0.000000 
1 1 1  -22    0   34 o   22.100   0.9353  493.991   41.170   0.0000   0.0000  493.991   41.170   22.100   0.9353   22.100   0.9353 -0.000000 0.000000 
1 1 1  -22    0   35 o   3.7946   1.9794   21.650   19.634   0.0000   0.0000   21.650   19.634   3.7946   1.9794   3.7946   1.9794 -0.000000 0.000000 
1 1 1  -22    0   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    0   37 o   6.3035   1.8056   49.248   19.734   49.248   19.734   0.0000   0.0000   6.3035   1.8056   6.3035   1.8056 -0.000000 0.000000 
1 1 1  -22    0   38 o   4.1326   1.9625   25.974   18.468   25.974   18.468   0.0000   0.0000   4.1326   1.9625   4.1326   1.9625 -0.000000 0.000000 
1 1 1  -22    0   39 o   9.4549   1.2101   95.175   21.857   95.175   21.857   0.0000   0.0000   9.4549   1.2101   9.4549   1.2101 -0.000000 0.000000 
1 1 1  -22    0   40 o   4.1982   1.3764   26.999   13.701   34.450   18.288   17.467   20.686   4.9207   1.9363   3.4757   1.9567 -0.000000 0.000000 
1 1 1  -22    0   41 o   9.6105   0.9006   98.289   16.350   87.794   21.909  111.479   24.562   9.0002   1.2950   10.221   1.2518 -0.000000 0.000000 
1 1 1  -22    0   42 o   3.8250   1.1956   19.281   13.163   38.145   17.377  -6.1201   20.164   5.3309   1.8169   2.3192   1.5546 -0.000000 0.000000 
1 1 1  -22    0   43 f   5.4706   1.0957   43.208   14.000   71.068   18.641   7.1615   21.204   8.0512   1.2466   2.8899   1.8023 -0.000000 0.000000 
1 1 1  -22    0   44 f   6.6505   1.2695   57.500   14.591   65.622   19.282   46.616   22.321   7.5973   1.4123   5.7036   2.1098 -0.000000 0.000000 
1 1 1  -22    0   45 o   7.4541   1.1538   66.330   14.888   67.312   19.765   65.042   22.634   7.6588   1.4389   7.2493   1.8041 -0.000000 0.000000 
1 1 1  -22    0   46 o   1.9915   0.9661  -9.5433   11.920 -12.5648   15.375  -4.9913   18.871   1.7546   1.2219   2.2285   1.4968 -0.000000 0.000000 
1 1 1  -22    0   47 o   2.5267   1.1450   3.7538   12.592   2.1369   15.857   6.5145   20.720   2.3036   1.4853   2.7499   1.7429 -0.000000 0.000000 
1 1 1  -22    0   48 o   14.130   0.7691  217.130   20.907  240.243   27.957  187.807   31.490   15.132   0.9319   13.128   1.2237 -0.000000 0.000000 
1 1 1  -22    1    1 o   68.598   0.8403  4727.32  115.281  4781.53  162.986  4673.05  163.077   68.993   1.1812   68.202   1.1955 0.7908325 1.680622 
1 1 1  -22    1    2 f   43.856   0.6265  1928.15   54.943  1883.11   77.501  1973.66   77.904   43.340   0.8941   44.372   0.8778 -1.031799 1.252999 
1 1 1  -22    1    3 o   35.512   0.5689  1263.65   40.408  1265.47   57.141  1261.82   57.150   35.538   0.8039   35.486   0.8052 0.5145264E-01 1.137861 
1 1 1  -22    1    4 o   7.9559   0.7843   63.563   12.361   52.491   17.116   75.632   17.870   7.2294   1.1838   8.6824   1.0291 -1.453080 1.568534 
1 1 1  -22    1    5 o   4.5209   0.9876   18.027   10.921   33.306   15.693   3.6789   15.207   5.6433   1.3977   3.3985   1.3957 2.244742 1.975240 
1 1 1  -22    1    6 o   36.421   0.5665  1329.27   41.262  1351.04   58.403  1307.57   58.303   36.719   0.7953   36.122   0.8070 0.5967140 1.133021 
1 1 1  -22    1    7 o   19.071   0.5240  364.698   19.965  348.013   28.365  381.081   28.108   18.637   0.7610   19.504   0.7206 -0.8673153 1.047990 
1 1 1  -22    1    8 o   44.160   0.6194  1955.46   54.704  1922.61   77.277  1988.46   77.450   43.787   0.8824   44.532   0.8696 -0.7453842 1.238886 
1 1 1  -22    1    9 o   55.434   0.7099  3084.82   78.696  3018.40  111.294  3151.23  111.292   54.835   1.0148   56.033   0.9931 -1.198036 1.419879 
1 1 1  -22    1   10 o   19.657   0.5089  387.169   20.002  396.323   28.347  378.091   28.228   19.888   0.7127   19.425   0.7266 0.4636135 1.017765 
1 1 1  -22    1   11 o   34.487   0.5462  1192.17   37.673  1202.42   53.282  1181.92   53.273   34.636   0.7692   34.338   0.7757 0.2972450 1.092409 
1 1 1  -22    1   12 o   20.781   0.4913  432.295   20.392  401.678   28.400  464.881   29.299   20.021   0.7092   21.541   0.6801 -1.519424 0.9826194 
1 1 1  -22    1   13 o   4.0902   0.9482   15.116   9.2935   8.0585   12.767   23.072   13.555   3.4485   1.3218   4.7320   1.3600 -1.283459 1.896498 
1 1 1  -22    1   14 o   14.956   0.4909  224.103   14.679  232.309   20.939  216.173   20.583   15.225   0.6876   14.687   0.7007 0.5388699 0.9817767 
1 1 1  -22    1   15 o   9.5252   0.5834   91.807   11.011  103.521   15.334   79.334   15.822   10.161   0.7546   8.8899   0.8899 1.270617 1.166754 
1 1 1  -22    1   16 o   30.940   0.5064  959.881   31.334  955.172   44.220  964.630   44.407   30.864   0.7164   31.017   0.7159 -0.1524811 1.012738 
1 1 1  -22    1   17 o   24.871   0.4725  620.155   23.492  596.638   33.075  644.097   33.373   24.394   0.6779   25.348   0.6583 -0.9535446 0.9449564 
1 1 1  -22    1   18 o   17.755   0.4637  316.819   16.408  347.265   23.198  286.339   23.210   18.613   0.6231   16.898   0.6868 1.715740 0.9273621 
1 1 1  -22    1   19 o   18.213   0.4597  333.059   16.712  356.031   23.613  310.003   23.656   18.845   0.6265   17.581   0.6728 1.263685 0.9193138 
1 1 1  -22    1   20 o   4.7418   0.8834   23.559   8.4913   24.170   11.702   22.880   12.341   4.8005   1.2171   4.6832   1.2807 0.1172919 1.766799 
1 1 1  -22    1   21 o   10.013   0.5320  100.631   10.597   87.288   14.737  114.917   15.250   9.3237   0.7903   10.702   0.7125 -1.378411 1.064059 
1 1 1  -22    1   22 o   36.866   0.5368  1364.63   39.575  1346.89   55.970  1382.37   55.964   36.626   0.7641   37.107   0.7541 -0.4811172 1.073536 
1 1 1  -22    1   23 o   11.542   0.5052  133.963   11.630  145.547   16.468  122.440   16.425   12.042   0.6838   11.041   0.7438 1.000884 1.010347 
1 1 1  -22    1   24 o   14.916   0.4579  223.390   13.652  232.070   19.270  214.642   19.345   15.208   0.6335   14.624   0.6614 0.5844231 0.9158861 
1 1 1  -22    1   25 o   9.8989   0.5317   98.437   10.523   97.469   15.025   99.369   14.742   9.8505   0.7627   9.9473   0.7410 -0.9681225E-01 1.063348 
1 1 1  -22    1   26 o   12.924   0.4780  167.862   12.344  173.236   17.290  162.275   17.630   13.137   0.6581   12.712   0.6935 0.4250269 0.9560104 
1 1 1  -22    1   27 o   25.819   0.4663  669.577   24.078  660.881   34.074  678.250   34.028   25.651   0.6642   25.987   0.6547 -0.3364983 0.9326411 
1 1 1  -22    1   28 o   12.251   0.4916  150.756   12.042  146.539   16.797  155.215   17.272   12.075   0.6955   12.427   0.6949 -0.3523750 0.9831994 
1 1 1  -22    1   29 o   22.290   0.4558  499.126   20.315  510.668   28.794  487.685   28.667   22.548   0.6385   22.033   0.6506 0.5150871 0.9115442 
1 1 1  -22    1   30 o   7.2686   0.6883   53.951   9.8234   42.052   13.834   66.053   13.952   6.4434   1.0735   8.0937   0.8619 -1.650336 1.376675 
1 1 1  -22    1   31 o   7.8204   0.6494   62.126   10.053   51.812   14.178   72.553   14.255   7.1576   0.9904   8.4832   0.8402 -1.325671 1.298821 
1 1 1  -22    1   32 o   10.133   0.6579  101.870   12.598  109.553   22.079   98.161   15.340   10.395   1.0620   9.8713   0.7770 0.5241470 1.315886 
1 1 1  -22    1   33 o   20.605   0.6498  429.674   26.748  450.601   37.716  408.499   37.939   21.116   0.8931   20.093   0.9441 1.023024 1.299556 
1 1 1  -22    1   34 o   6.5953   1.1336   46.817   14.802   45.727   21.348   47.827   20.542   6.5165   1.6394   6.6741   1.5659 -0.1576400 2.267120 
1 1 1  -22    1   35 o   5.2466   1.1421   27.022   14.104   11.894   19.677   43.004   20.225   4.1797   1.6304   6.3136   1.5998 -2.133857 2.284149 
1 1 1  -22    1   36 o   22.707   0.6685  519.486   30.359  519.486   30.359   0.0000   0.0000   22.707   0.6685  ?   ?       ?      ? 
1 1 1  -22    1   37 o   4.6788   1.0875   19.745   12.811   34.866   18.326   5.2948   17.915   5.6853   1.5631   3.6723   1.5123 2.012990 2.174931 
1 1 1  -22    1   38 o   9.6404   0.8274   95.566   15.939   91.286   22.011  100.285   23.112   9.4141   1.1690   9.8667   1.1712 -0.4525747 1.654813 
1 1 1  -22    1   39 o   15.750   0.5857  251.682   17.573  254.227   29.825  250.329   21.750   15.771   0.9456   15.729   0.6914 0.4174614E-01 1.171397 
1 1 1  -22    1   40 o   7.8139   0.6742   62.564   10.522   67.132   15.073   58.221   14.694   8.0965   0.9308   7.5313   0.9755 0.5651884 1.348360 
1 1 1  -22    1   41 o   9.3126   0.6113   88.851   11.363   95.576   16.139   82.240   16.002   9.6697   0.8345   8.9555   0.8934 0.7141294 1.222563 
1 1 1  -22    1   42 o   13.015   0.5162  172.639   13.428  165.987   18.990  179.290   18.990   12.760   0.7441   13.271   0.7155 -0.5110397 1.032301 
1 1 1  -22    1   43 o   4.7061   0.9031   24.032   9.4010   11.610   13.320   36.362   13.271   3.6376   1.3600   5.7746   1.1887 -2.137011 1.806225 
1 1 1  -22    1   44 o   5.1965   0.9172   30.282   9.5031   30.436   13.426   30.127   13.453   5.2108   1.2942   5.1823   1.3001 0.2844954E-01 1.834457 
1 1 1  -22    1   45 o   6.0963   0.8332   40.887   9.9196   47.834   14.123   34.123   13.936   6.7055   1.0531   5.4871   1.2914 1.218390 1.666314 
1 1 1  -22    1   46 o   15.870   0.4918  259.744   15.601  249.178   21.998  270.438   22.130   15.536   0.7079   16.203   0.6829 -0.6668377 0.9836413 
1 1 1  -22    1   47 f   5.7139   0.8671   37.631   9.6390   30.997   13.647   44.236   13.616   5.1425   1.3201   6.2853   1.1245 -1.142773 1.734147 
1 1 1  -22    1   48 o   8.8417   0.6629   83.287   11.632   99.095   17.442   70.627   15.609   9.6085   0.9076   8.0749   0.9665 1.533604 1.325896 
1 1 1  -22    2    1 o   37.644   0.5852  1420.88   44.028  1486.04   62.348  1356.06   62.183   38.507   0.8096   36.781   0.8453 1.726273 1.170454 
1 1 1  -22    2    2 o   9.6097   0.6901   92.723   13.250   89.560   18.936   95.757   18.547   9.4482   1.0021   9.7712   0.9491 -0.3230276 1.380181 
1 1 1  -22    2    3 o   36.135   0.5729  1308.79   41.387  1348.86   58.539  1268.75   58.523   36.689   0.7978   35.581   0.8224 1.108372 1.145749 
1 1 1  -22    2    4 o   18.372   0.5232  338.301   19.216  330.027   27.365  346.350   26.990   18.150   0.7538   18.595   0.7257 -0.4446735 1.046409 
1 1 1  -22    2    5 o   36.346   0.5698  1324.14   41.408  1356.28   58.482  1291.82   58.637   36.790   0.7948   35.903   0.8166 0.8870277 1.139548 
1 1 1  -22    2    6 o   20.855   0.5171  435.756   21.563  434.591   30.840  436.871   30.160   20.828   0.7404   20.883   0.7221 -0.5547714E-01 1.034198 
1 1 1  -22    2    7 o   44.271   0.6213  1965.15   55.015  1965.79   77.898  1964.51   77.707   44.278   0.8797   44.263   0.8778 0.1414490E-01 1.242694 
1 1 1  -22    2    8 o   29.992   0.5312  901.365   31.865  900.422   44.938  902.318   45.190   29.976   0.7495   30.008   0.7530 -0.3126335E-01 1.062451 
1 1 1  -22    2    9 o   64.247   0.7903  4147.25  101.552  4110.52  143.586  4184.01  143.646   63.961   1.1225   64.533   1.1130 -0.5717735 1.580695 
1 1 1  -22    2   10 o   24.565   0.5071  604.630   24.912  602.449   35.193  606.822   35.268   24.520   0.7176   24.609   0.7166 -0.8890533E-01 1.014127 
1 1 1  -22    2   11 o   39.696   0.5803  1580.08   46.071  1602.38   65.171  1557.79   65.139   39.977   0.8151   39.415   0.8263 0.5616264 1.160685 
1 1 1  -22    2   12 o   39.257   0.5726  1545.15   44.951  1520.17   63.318  1570.53   63.826   38.937   0.8131   39.577   0.8064 -0.6405067 1.145130 
1 1 1  -22    2   13 o   20.124   0.4780  405.870   19.229  422.481   27.247  389.386   27.142   20.535   0.6634   19.713   0.6884 0.8221436 0.9560852 
1 1 1  -22    2   14 o   10.570   0.5637  112.051   11.916  110.090   16.797  114.039   16.908   10.477   0.8016   10.664   0.7928 -0.1865902 1.127404 
1 1 1  -22    2   15 o   16.234   0.4790  264.126   15.549  257.406   21.885  270.976   22.097   16.025   0.6828   16.443   0.6719 -0.4175930 0.9579777 
1 1 1  -22    2   16 o   10.105   0.5619  102.637   11.321   92.938   15.962  112.454   16.058   9.6227   0.8294   10.588   0.7583 -0.9654226 1.123802 
1 1 1  -22    2   17 o   23.038   0.4655  532.086   21.449  531.987   30.478  532.183   30.190   23.036   0.6615   23.041   0.6551 -0.4810333E-02 0.9310446 
1 1 1  -22    2   18 o   8.9660   0.5869   81.072   10.465   90.303   14.738   71.684   14.863   9.4854   0.7769   8.4467   0.8798 1.038630 1.173727 
1 1 1  -22    2   19 o   23.132   0.4629  536.592   21.414  537.568   30.211  535.606   30.357   23.153   0.6524   23.111   0.6568 0.4273033E-01 0.9257406 
1 1 1  -22    2   20 o   22.996   0.4604  530.525   21.164  543.410   29.770  517.358   30.094   23.279   0.6394   22.712   0.6625 0.5671635 0.9207433 
1 1 1  -22    2   21 o   17.570   0.4513  309.438   15.856  302.058   22.207  317.114   22.647   17.357   0.6397   17.784   0.6367 -0.4275169 0.9025955 
1 1 1  -22    2   22 o   26.945   0.4760  728.412   25.644  707.501   36.168  749.552   36.365   26.555   0.6810   27.335   0.6652 -0.7798347 0.9519481 
1 1 1  -22    2   23 o   18.005   0.4512  325.547   16.210  299.132   22.833  352.391   23.018   17.265   0.6612   18.744   0.6140 -1.478573 0.9023484 
1 1 1  -22    2   24 o   24.894   0.4620  621.921   23.003  622.992   32.521  620.849   32.541   24.915   0.6526   24.872   0.6542 0.4310417E-01 0.9240471 
1 1 1  -22    2   25 o   17.720   0.4493  315.005   15.922  323.378   22.577  306.721   22.457   17.955   0.6287   17.486   0.6421 0.4696808 0.8986861 
1 1 1  -22    2   26 o   22.388   0.4556  503.137   20.395  487.710   28.767  518.729   28.920   22.042   0.6526   22.734   0.6360 -0.6923103 0.9112488 
1 1 1  -22    2   27 o   22.861   0.4557  524.870   20.831  536.291   29.474  513.471   29.446   23.111   0.6377   22.612   0.6511 0.4990215 0.9113699 
1 1 1  -22    2   28 o   3.5159   0.9024   10.044   8.2665   6.8298   11.379   13.635   12.029   3.2148   1.2437   3.8169   1.3079 -0.6020763 1.804879 
1 1 1  -22    2   29 o   13.083   0.4808  172.538   12.543  184.362   17.533  160.142   17.952   13.547   0.6471   12.620   0.7112 0.9271526 0.9615839 
1 1 1  -22    2   30 o   18.671   0.4564  350.403   17.031  362.517   24.016  338.147   24.157   18.997   0.6321   18.344   0.6584 0.6531487 0.9127131 
1 1 1  -22    2   31 o   22.293   0.4596  499.406   20.487  486.498   28.885  512.474   29.061   22.002   0.6564   22.584   0.6434 -0.5819435 0.9191606 
1 1 1  -22    2   32 o   33.969   0.6461  1186.54   41.152  1103.75   70.594  1229.15   50.647   32.991   1.0699   34.947   0.7246 -1.955345 1.292193 
1 1 1  -22    2   33 o   25.605   0.5851  669.609   28.189  637.233   48.345  686.287   34.699   25.089   0.9635   26.121   0.6642 -1.031311 1.170219 
1 1 1  -22    2   34 o   20.074   0.6637  408.024   26.647  408.064   37.738  407.984   37.631   20.075   0.9399   20.074   0.9373 0.1249313E-02 1.327412 
1 1 1  -22    2   35 o   15.622   0.9704  247.626   30.318  247.626   30.318   0.0000   0.0000   15.622   0.9704  ?   ?       ?      ? 
1 1 1  -22    2   36 o   26.347   0.6810  699.620   35.884  699.620   35.884   0.0000   0.0000   26.347   0.6810  ?   ?       ?      ? 
1 1 1  -22    2   37 o   11.977   0.7457  146.351   17.857  143.688   24.867  149.185   25.657   11.866   1.0478   12.088   1.0613 -0.2217035 1.491366 
1 1 1  -22    2   38 o   5.6975   1.1019   35.308   13.298   24.383   18.970   45.863   18.647   4.8958   1.6427   6.4991   1.4691 -1.603316 2.203758 
1 1 1  -22    2   39 o   3.0711   0.9359  -0.9595   10.089   3.7067   16.734  -3.6247   12.647   3.4636   1.4469   2.6785   1.1875 0.7851057 1.871844 
1 1 1  -22    2   40 o   3.5275   0.9318  -0.5494   10.128   24.928   16.737 -15.2704   12.722   4.8418   1.5379   2.2132   1.0525 2.628578 1.863570 
1 1 1  -22    2   41 o   6.8931   0.8126   51.240   10.480   31.269   14.477   73.226   15.190   5.3375   1.3540   8.4487   0.8990 -3.111213 1.625276 
1 1 1  -22    2   42 o   6.4601   0.8136   44.589   10.220   49.052   14.234   39.839   14.684   6.8740   1.0353   6.0462   1.2554 0.8278670 1.627263 
1 1 1  -22    2   43 f   7.6971   0.6869   61.614   10.538   55.717   14.845   67.603   14.962   7.3122   1.0151   8.0820   0.9256 -0.7698350 1.373730 
1 1 1  -22    2   44 o   9.4398   0.6020   92.595   11.305  103.363   16.004   81.870   15.971   10.009   0.7995   8.8709   0.9002 1.137745 1.203958 
1 1 1  -22    2   45 o   6.3230   0.8081   43.552   10.002   46.029   14.230   41.132   14.063   6.5653   1.0837   6.0807   1.1990 0.4846148 1.616161 
1 1 1  -22    2   46 o   7.3170   0.6974   56.925   10.205   56.213   14.338   57.656   14.528   7.2707   0.9860   7.3632   0.9865 -0.9251690E-01 1.394796 
1 1 1  -22    2   47 o   5.0424   1.0290   29.475   10.627   35.289   17.742   26.222   13.271   5.3615   1.5603   4.7233   1.3418 0.6382098 2.057945 
1 1 1  -22    2   48 o   5.7510   1.1081   39.887   11.929   46.086   23.789   37.805   13.787   5.8214   1.8317   5.6807   1.2477 0.1407309 2.216259 
1 1 1  -22    3    1 o   40.372   0.6023  1634.06   48.631  1621.48   68.636  1646.73   68.915   40.216   0.8533   40.528   0.8502 -0.3123169 1.204596 
1 1 1  -22    3    2 o   64.318   0.8004  4155.17  102.947  4083.41  145.450  4227.21  145.727   63.759   1.1406   64.876   1.1231 -1.117344 1.600749 
1 1 1  -22    3    3 f   34.042   0.5604  1161.37   38.149  1140.33   53.860  1182.56   54.042   33.732   0.7983   34.352   0.7866 -0.6200142 1.120741 
1 1 1  -22    3    4 o   12.236   0.5991  150.104   14.657  147.034   20.778  153.145   20.678   12.111   0.8578   12.361   0.8365 -0.2498693 1.198154 
1 1 1  -22    3    5 o   33.013   0.5490  1092.21   36.235  1055.43   51.114  1129.38   51.375   32.453   0.7875   33.572   0.7651 -1.119732 1.098007 
1 1 1  -22    3    6 o   51.781   0.6844  2690.18   70.877  2693.23  100.238  2687.14  100.234   51.811   0.9673   51.752   0.9684 0.5883789E-01 1.368780 
1 1 1  -22    3    7 o   4.6819   1.0275   21.384   10.619   26.740   16.148   17.302   14.096   5.1038   1.4895   4.2599   1.4158 0.8439021 2.055015 
1 1 1  -22    3    8 o   47.057   0.6413  2221.43   60.345  2265.85   85.318  2176.95   85.363   47.529   0.8975   46.584   0.9162 0.9447441 1.282591 
1 1 1  -22    3    9 f   42.638   0.6048  1823.18   51.572  1829.92   72.960  1816.45   72.908   42.717   0.8540   42.559   0.8565 0.1578865 1.209527 
1 1 1  -22    3   10 o   34.549   0.5484  1196.48   37.896  1196.67   53.522  1196.30   53.664   34.552   0.7745   34.547   0.7767 0.5619049E-02 1.096868 
1 1 1  -22    3   11 o   29.962   0.5215  899.935   31.240  921.886   44.084  877.789   44.277   30.330   0.7267   29.594   0.7481 0.7361660 1.042954 
1 1 1  -22    3   12 o   23.972   0.4940  574.815   23.650  533.488   32.768  619.747   34.167   23.073   0.7101   24.870   0.6869 -1.797138 0.9879610 
1 1 1  -22    3   13 o   31.514   0.5197  995.411   32.735  950.904   46.002  1041.07   46.592   30.799   0.7468   32.228   0.7228 -1.429573 1.039341 
1 1 1  -22    3   14 o   40.041   0.5730  1608.27   45.885  1612.07   64.816  1604.44   64.965   40.089   0.8084   39.994   0.8122 0.9554672E-01 1.145937 
1 1 1  -22    3   15 o   18.196   0.4713  331.851   17.151  334.325   24.179  329.345   24.331   18.264   0.6619   18.127   0.6711 0.1371002 0.9426265 
1 1 1  -22    3   16 o   15.753   0.4750  248.844   14.961  253.396   21.073  244.217   21.245   15.899   0.6627   15.608   0.6806 0.2916508 0.9499404 
1 1 1  -22    3   17 o   29.742   0.4972  887.124   29.577  882.438   41.726  891.856   41.931   29.663   0.7033   29.821   0.7031 -0.1578979 0.9944617 
1 1 1  -22    3   18 o   21.569   0.4620  466.866   19.905  491.660   28.102  441.901   28.199   22.146   0.6345   20.992   0.6717 1.153687 0.9239550 
1 1 1  -22    3   19 o   12.619   0.4917  159.770   12.408  160.345   17.436  159.179   17.662   12.643   0.6896   12.596   0.7011 0.4673576E-01 0.9833636 
1 1 1  -22    3   20 o   10.674   0.5255  114.186   11.205  106.507   15.553  122.472   16.155   10.301   0.7550   11.047   0.7312 -0.7463694 1.051026 
1 1 1  -22    3   21 o   12.397   0.4874  154.125   12.082  149.436   16.953  158.964   17.224   12.205   0.6945   12.589   0.6841 -0.3836842 0.9748785 
1 1 1  -22    3   22 o   33.818   0.5148  1148.15   34.820  1158.18   49.143  1138.04   49.344   33.967   0.7234   33.669   0.7328 0.2982788 1.029684 
1 1 1  -22    3   23 o   13.494   0.4735  182.767   12.777  181.333   18.112  184.186   18.027   13.441   0.6737   13.547   0.6654 -0.1059437 0.9469014 
1 1 1  -22    3   24 o   3.7545   0.8434   11.514   8.1772   24.020   11.618  -0.7656   11.512   4.7807   1.2131   2.7283   1.1722 2.052394 1.686900 
1 1 1  -22    3   25 o   3.3254   0.8505   6.2177   8.2605   17.264   11.502  -5.5480   11.871   4.1290   1.2695   2.5218   1.1321 1.607191 1.700957 
1 1 1  -22    3   26 o   15.674   0.4545  246.647   14.237  233.692   20.013  259.921   20.257   15.256   0.6559   16.092   0.6294 -0.8359604 0.9090476 
1 1 1  -22    3   27 o   17.794   0.4504  317.912   16.028  316.829   22.429  319.043   22.911   17.764   0.6313   17.825   0.6427 -0.6066322E-01 0.9008992 
1 1 1  -22    3   28 o   12.865   0.4852  166.473   12.473  173.129   17.541  159.663   17.740   13.127   0.6681   12.603   0.7038 0.5240812 0.9704427 
1 1 1  -22    3   29 o   8.3543   0.5989   70.542   9.9666   63.397   14.115   77.646   14.075   7.9278   0.8902   8.7808   0.8015 -0.8529668 1.197843 
1 1 1  -22    3   30 o   19.301   0.4537  374.282   17.512  375.638   24.708  372.913   24.824   19.337   0.6389   19.266   0.6442 0.7100677E-01 0.9073021 
1 1 1  -22    3   31 o   17.205   0.5512  295.676   18.106  306.298   30.798  290.065   22.382   17.422   0.8839   16.988   0.6587 0.4339008 1.102336 
1 1 1  -22    3   32 o   11.507   0.6427  137.335   13.843  123.135   23.568  144.815   17.104   11.018   1.0695   11.996   0.7129 -0.9777908 1.285368 
1 1 1  -22    3   33 o   31.335   0.6210  1001.79   36.626  961.956   62.912  1022.21   45.046   30.803   1.0212   31.867   0.7068 -1.063629 1.241935 
1 1 1  -22    3   34 o   31.405   0.7169  1000.89   45.019  972.987   63.321  1029.40   64.016   30.959   1.0227   31.852   1.0049 -0.8930130 1.433775 
1 1 1  -22    3   35 o   23.479   0.6639  555.064   31.174  555.064   31.174   0.0000   0.0000   23.479   0.6639  ?   ?       ?      ? 
1 1 1  -22    3   36 o   22.421   0.6634  506.489   29.746  506.489   29.746   0.0000   0.0000   22.421   0.6634  ?   ?       ?      ? 
1 1 1  -22    3   37 o   11.917   0.7442  143.501   17.737  143.501   17.737   0.0000   0.0000   11.917   0.7442  ?   ?       ?      ? 
1 1 1  -22    3   38 o   9.1149   0.8377   85.766   15.213   95.468   21.747   76.470   21.288   9.6329   1.1288   8.5969   1.2382 1.035994 1.675463 
1 1 1  -22    3   39 o   14.690   0.5896  215.911   16.509  231.725   28.386  207.828   20.294   15.055   0.9428   14.326   0.7083 0.7287645 1.179191 
1 1 1  -22    3   40 o   7.9507   0.8544   68.541   12.407   60.734   20.746   72.889   15.480   7.4655   1.4417   8.4360   0.9175 -0.9705024 1.708877 
1 1 1  -22    3   41 f   11.553   0.5441  136.166   12.545  125.536   17.700  146.895   17.783   11.091   0.7979   12.015   0.7400 -0.9234076 1.088287 
1 1 1  -22    3   42 o   7.6262   0.6933   60.347   10.525   53.890   14.904   66.771   14.864   7.2036   1.0345   8.0488   0.9234 -0.8452020 1.386655 
1 1 1  -22    3   43 o   10.357   0.5705  110.226   11.810  113.831   16.628  106.558   16.776   10.534   0.7893   10.180   0.8239 0.3535795 1.140947 
1 1 1  -22    3   44 o   9.5954   0.7273  100.444   13.041   85.962   21.790  108.526   16.279   8.9375   1.2190   10.253   0.7938 -1.315822 1.454696 
1 1 1  -22    3   45 o   7.7689   0.8964   72.362   12.310   49.032   20.131   86.298   15.558   6.4398   1.5758   9.0981   0.8550 -2.658291 1.792867 
1 1 1  -22    3   46 o   6.3152   0.9419   44.554   11.210   51.276   18.554   40.689   14.068   6.6221   1.4418   6.0084   1.2125 0.6137366 1.883862 
1 1 1  -22    3   47 o   13.026   0.6628  166.689   16.153  224.713   29.920  142.819   19.190   14.403   1.0387   11.650   0.8236 2.753290 1.325585 
1 1 1  -22    3   48 f   3.2647   0.9354   8.0296   9.3949   10.792   14.554   6.0563   12.301   3.4858   1.3890   3.0436   1.2532 0.4421470 1.870767 
1 1 1  -22    4    1 o   13.953   0.5773  195.215   16.103  197.404   22.561  192.942   22.992   14.033   0.8038   13.873   0.8287 0.1605453 1.154502 
1 1 1  -22    4    2 o   48.876   0.6666  2397.25   65.126  2295.66   91.883  2499.81   92.322   47.832   0.9605   49.920   0.9247 -2.087673 1.333253 
1 1 1  -22    4    3 o   9.8234   0.6709   96.948   13.161  100.174   18.325   93.510   18.915   9.9935   0.9168   9.6532   0.9797 0.3402214 1.341804 
1 1 1  -22    4    4 o   45.275   0.6344  2055.89   57.441  2018.33   81.136  2093.63   81.331   44.859   0.9043   45.690   0.8900 -0.8312149 1.268852 
1 1 1  -22    4    5 o   6.0622   0.9372   38.102   11.445   23.693   16.030   53.088   16.347   4.8550   1.4997   7.2693   1.1244 -2.414368 1.874393 
1 1 1  -22    4    6 o   20.753   0.5160  431.404   21.411  445.864   30.544  417.434   30.023   21.095   0.7240   20.411   0.7355 0.6842575 1.032013 
1 1 1  -22    4    7 f   36.485   0.5671  1334.42   41.381  1343.19   58.509  1325.64   58.533   36.605   0.7992   36.365   0.8048 0.2406273 1.134207 
1 1 1  -22    4    8 o   17.525   0.5190  308.393   18.148  286.834   25.830  329.411   25.504   16.917   0.7634   18.132   0.7033 -1.215227 1.038000 
1 1 1  -22    4    9 o   30.230   0.5275  916.484   31.856  967.404   45.074  865.670   45.028   31.071   0.7253   29.388   0.7661 1.682613 1.054981 
1 1 1  -22    4   10 o   10.207   0.6503  105.066   13.142   87.377   18.463  123.235   18.712   9.3292   0.9895   11.085   0.8440 -1.756056 1.300582 
1 1 1  -22    4   11 o   41.881   0.5951  1759.16   49.848  1749.68   70.293  1768.74   70.699   41.768   0.8415   41.995   0.8418 -0.2268562 1.190223 
1 1 1  -22    4   12 o   60.148   0.7482  3635.34   90.009  3594.04  127.097  3676.89  127.487   59.805   1.0626   60.492   1.0537 -0.6878433 1.496494 
1 1 1  -22    4   13 o   7.9958   0.6933   64.302   10.963   52.284   15.192   77.358   15.835   7.2125   1.0532   8.7791   0.9019 -1.566528 1.386575 
1 1 1  -22    4   14 o   39.433   0.5680  1559.88   44.793  1566.79   63.270  1552.94   63.424   39.521   0.8005   39.345   0.8060 0.1759338 1.135952 
1 1 1  -22    4   15 o   36.505   0.5446  1336.68   39.757  1302.14   55.980  1371.83   56.473   36.028   0.7769   36.981   0.7635 -0.9535027 1.089287 
1 1 1  -22    4   16 o   12.499   0.5037  157.160   12.534  140.255   17.747  173.983   17.704   11.824   0.7504   13.173   0.6720 -1.349308 1.007327 
1 1 1  -22    4   17 f   8.5881   0.6040   74.161   10.328   65.382   14.457   83.310   14.760   8.0666   0.8961   9.1096   0.8101 -1.043008 1.208023 
1 1 1  -22    4   18 o   12.603   0.4934  159.353   12.417  147.496   17.417  171.607   17.707   12.125   0.7182   13.081   0.6768 -0.9558907 0.9868907 
1 1 1  -22    4   19 o   21.931   0.4583  482.228   20.093  463.110   28.193  501.963   28.644   21.489   0.6560   22.374   0.6401 -0.8848076 0.9165508 
1 1 1  -22    4   20 o   12.873   0.4849  166.161   12.471  164.947   17.230  167.497   18.073   12.824   0.6718   12.921   0.6994 -0.9713650E-01 0.9697465 
1 1 1  -22    4   21 o   38.672   0.5515  1501.65   42.655  1496.22   60.186  1507.12   60.461   38.602   0.7796   38.742   0.7803 -0.1401749 1.102993 
1 1 1  -22    4   22 o   11.391   0.5107  130.760   11.581  144.136   16.288  117.087   16.468   11.985   0.6795   10.797   0.7626 1.187832 1.021456 
1 1 1  -22    4   23 o   9.6749   0.5603   95.612   10.610  116.819   14.900   73.802   15.111   10.787   0.6907   8.5630   0.8823 2.223832 1.120511 
1 1 1  -22    4   24 o   29.108   0.4847  850.823   28.203  874.317   39.734  826.970   40.036   29.515   0.6731   28.701   0.6975 0.8141270 0.9693033 
1 1 1  -22    4   25 o   42.392   0.5782  1806.73   49.026  1799.48   69.182  1814.04   69.485   42.307   0.8176   42.478   0.8179 -0.1706200 1.156487 
1 1 1  -22    4   26 o   16.505   0.4540  273.526   14.984  268.114   21.154  278.977   21.228   16.341   0.6473   16.670   0.6367 -0.3288517 0.9079538 
1 1 1  -22    4   27 o   8.2852   0.5981   69.433   9.8336   79.890   13.971   59.168   13.843   8.9103   0.7840   7.6602   0.9036 1.250033 1.196284 
1 1 1  -22    4   28 o   14.178   0.4716  202.026   13.346  185.671   18.705  218.986   19.048   13.592   0.6881   14.765   0.6450 -1.173607 0.9431507 
1 1 1  -22    4   29 o   5.8841   0.8048   36.517   9.1794   22.751   12.827   50.966   13.142   4.6626   1.3173   7.1056   0.9247 -2.442981 1.609504 
1 1 1  -22    4   30 o   10.761   0.5302  116.706   11.395  121.618   15.940  111.572   16.296   10.995   0.7248   10.527   0.7740 0.4683018 1.060413 
1 1 1  -22    4   31 o   13.977   0.5758  196.697   15.361  197.450   25.945  196.290   19.062   13.981   0.9278   13.972   0.6821 0.8992195E-02 1.151604 
1 1 1  -22    4   32 o   9.7518   0.7050   97.976   12.814   91.544   22.252  101.167   15.673   9.4846   1.1731   10.019   0.7822 -0.5344076 1.409932 
1 1 1  -22    4   33 o   10.472   0.6786  109.996   13.410  114.083   23.371  107.990   16.373   10.595   1.1029   10.349   0.7910 0.2466497 1.357262 
1 1 1  -22    4   34 o   4.2353   1.0970   14.402   12.733   3.4436   19.291   22.862   16.950   3.7090   1.5518   4.7616   1.5511 -1.052637 2.194066 
1 1 1  -22    4   35 o   15.271   0.9614  236.610   29.362  236.610   29.362   0.0000   0.0000   15.271   0.9614  ?   ?       ?      ? 
1 1 1  -22    4   36 o   25.853   0.9624  679.162   49.763  679.162   49.763   0.0000   0.0000   25.853   0.9624  ?   ?       ?      ? 
1 1 1  -22    4   37 o   7.7655   1.2544   62.142   19.481   62.142   19.481   0.0000   0.0000   7.7655   1.2544  ?   ?       ?      ? 
1 1 1  -22    4   38 o   19.076   0.5779  371.164   20.779  364.510   35.789  374.548   25.521   18.897   0.9470   19.255   0.6627 -0.3587074 1.155810 
1 1 1  -22    4   39 o   26.462   0.6098  724.385   30.337  680.297   51.858  747.322   37.405   25.751   1.0069   27.173   0.6883 -1.422297 1.219684 
1 1 1  -22    4   40 o   22.123   0.5827  501.100   24.338  493.494   41.792  505.003   29.939   21.922   0.9532   22.324   0.6705 -0.4022522 1.165420 
1 1 1  -22    4   41 o   10.338   0.6642  105.818   13.195  124.862   22.653   96.039   16.234   10.986   1.0311   9.6898   0.8377 1.295738 1.328450 
1 1 1  -22    4   42 f   8.7983   0.7660   84.649   12.585   67.414   20.562   94.972   15.914   7.9711   1.2898   9.6255   0.8266 -1.654377 1.531967 
1 1 1  -22    4   43 o   3.6853   0.9100   10.478   10.214 -14.9618   17.316   24.050   12.648   2.7063   1.2688   4.6642   1.3047 -1.957931 1.819948 
1 1 1  -22    4   44 o   12.313   0.6508  161.582   15.177  147.414   25.250  169.595   18.990   11.788   1.0710   12.838   0.7396 -1.049954 1.301589 
1 1 1  -22    4   45 o   13.102   0.5145  177.100   13.473  183.552   19.015  170.596   19.092   13.350   0.7121   12.854   0.7426 0.4960747 1.028918 
1 1 1  -22    4   46 o   6.7203   0.7413   48.546   9.9632   47.750   14.062   49.348   14.119   6.6619   1.0554   6.7787   1.0414 -0.1168571 1.482684 
1 1 1  -22    4   47 o   11.617   0.5740  142.112   13.265  139.870   19.698  143.973   17.944   11.501   0.8564   11.733   0.7647 -0.2321644 1.148085 
1 1 1  -22    4   48 o   3.4222   0.8831   2.6811   9.6282   27.329   14.845 -15.2166   12.650   4.7184   1.4408   2.1260   1.0214 2.592360 1.766137 
1 1 1  -22    5    1 o   18.158   0.5301  330.065   19.235  311.177   26.754  350.276   27.676   17.621   0.7592   18.696   0.7402 -1.075281 1.060264 
1 1 1  -22    5    2 o   8.9361   0.7459   80.623   13.164   96.595   18.817   65.310   18.424   9.8109   0.9590   8.0612   1.1428 1.749684 1.491828 
1 1 1  -22    5    3 o   48.977   0.6654  2406.92   65.177  2364.21   92.029  2449.91   92.319   48.540   0.9480   49.414   0.9341 -0.8744240 1.330895 
1 1 1  -22    5    4 o   34.007   0.5557  1159.19   37.797  1160.57   53.324  1157.81   53.582   34.027   0.7836   33.986   0.7883 0.4095459E-01 1.111470 
1 1 1  -22    5    5 f   13.515   0.5747  183.641   15.489  173.323   22.347  193.180   21.487   13.147   0.8499   13.883   0.7739 -0.7359610 1.149425 
1 1 1  -22    5    6 o   19.185   0.5137  368.653   19.701  374.006   28.318  363.632   27.427   19.319   0.7329   19.050   0.7199 0.2691135 1.027304 
1 1 1  -22    5    7 o   37.126   0.5709  1381.84   42.389  1385.59   59.987  1378.10   59.908   37.176   0.8068   37.075   0.8079 0.1007652 1.141777 
1 1 1  -22    5    8 o   47.826   0.6490  2295.01   62.080  2302.83   87.706  2287.16   87.882   47.908   0.9153   47.744   0.9203 0.1641312 1.298036 
1 1 1  -22    5    9 o   34.629   0.5516  1202.09   38.200  1204.12   53.890  1200.05   54.157   34.658   0.7774   34.599   0.7826 0.5932617E-01 1.103152 
1 1 1  -22    5   10 o   47.527   0.6412  2266.73   60.937  2209.82   86.057  2323.95   86.299   46.927   0.9169   48.127   0.8966 -1.200180 1.282413 
1 1 1  -22    5   11 o   37.618   0.5635  1418.94   42.392  1409.62   59.690  1428.43   60.217   37.494   0.7960   37.743   0.7977 -0.2491722 1.126934 
1 1 1  -22    5   12 f   55.893   0.7100  3138.39   79.355  3070.41  111.999  3206.91  112.451   55.283   1.0130   56.503   0.9951 -1.220028 1.419956 
1 1 1  -22    5   13 o   15.046   0.5066  227.539   15.195  236.758   20.950  217.305   22.072   15.370   0.6815   14.722   0.7497 0.6483784 1.013157 
1 1 1  -22    5   14 o   40.305   0.5745  1629.98   46.302  1587.89   65.229  1672.72   65.736   39.780   0.8199   40.831   0.8050 -1.051224 1.149002 
1 1 1  -22    5   15 o   17.937   0.4712  322.564   16.898  326.010   23.739  319.024   24.060   18.034   0.6582   17.839   0.6744 0.1953545 0.9423251 
1 1 1  -22    5   16 o   20.375   0.4665  416.197   19.008  415.622   26.613  416.795   27.160   20.361   0.6535   20.389   0.6660 -0.2771378E-01 0.9330934 
1 1 1  -22    5   17 o   15.436   0.4744  239.046   14.638  243.413   20.485  234.489   20.925   15.581   0.6574   15.291   0.6842 0.2899857 0.9488325 
1 1 1  -22    5   18 f   22.038   0.4622  486.963   20.363  467.850   28.613  506.580   28.987   21.599   0.6624   22.477   0.6448 -0.8779106 0.9244149 
1 1 1  -22    5   19 o   12.912   0.4869  167.146   12.570  163.349   17.479  171.214   18.090   12.761   0.6849   13.064   0.6924 -0.3031492 0.9738690 
1 1 1  -22    5   20 f   21.147   0.4565  448.616   19.298  458.503   27.086  438.424   27.501   21.385   0.6333   20.909   0.6576 0.4756393 0.9129952 
1 1 1  -22    5   21 o   9.1572   0.5709   84.178   10.449   80.327   14.581   88.243   14.982   8.9417   0.8153   9.3728   0.7993 -0.4310627 1.141738 
1 1 1  -22    5   22 o   22.650   0.4572  514.721   20.700  495.082   29.139  534.729   29.412   22.213   0.6559   23.087   0.6370 -0.8745365 0.9143000 
1 1 1  -22    5   23 o   12.545   0.4799  158.150   12.026  163.844   16.838  152.221   17.183   12.777   0.6589   12.313   0.6978 0.4642506 0.9597411 
1 1 1  -22    5   24 o   14.582   0.4602  213.334   13.404  213.490   18.511  213.161   19.436   14.589   0.6344   14.575   0.6668 0.1362705E-01 0.9203703 
1 1 1  -22    5   25 o   21.437   0.4535  461.065   19.441  449.617   27.289  472.862   27.703   21.166   0.6446   21.707   0.6381 -0.5410118 0.9070361 
1 1 1  -22    5   26 o   12.679   0.4800  161.507   12.162  161.684   16.871  161.314   17.548   12.687   0.6649   12.670   0.6925 0.1689625E-01 0.9599880 
1 1 1  -22    5   27 o   24.069   0.4616  581.865   22.218  581.785   31.232  581.948   31.615   24.068   0.6488   24.070   0.6567 -0.2098083E-02 0.9231808 
1 1 1  -22    5   28 o   5.0944   0.8015   27.896   8.8678   46.164   12.269   7.9157   12.831   6.7643   0.9069   3.4244   1.3219 3.339848 1.603071 
1 1 1  -22    5   29 o   36.254   0.5339  1323.44   38.684  1377.58   54.591  1268.82   54.826   37.004   0.7376   35.503   0.7721 1.500961 1.067837 
1 1 1  -22    5   30 o   38.428   0.6706  1494.25   48.841  1484.60   83.495  1499.27   60.218   38.270   1.0909   38.586   0.7803 -0.3155403 1.341217 
1 1 1  -22    5   31 f   7.0059   0.8374   50.063   10.954   52.908   18.543   48.538   13.577   7.0843   1.3582   6.9274   0.9799 0.1568437 1.674781 
1 1 1  -22    5   32 o   10.179   0.6597  104.584   12.846  105.469   21.611  104.100   15.974   10.195   1.0599   10.162   0.7860 0.3320789E-01 1.319493 
1 1 1  -22    5   33 o   30.476   0.6167  949.419   35.385  904.587   60.632  972.575   43.575   29.869   1.0150   31.083   0.7009 -1.214067 1.233482 
1 1 1  -22    5   34 o   11.278   0.6731  130.193   14.765  134.734   19.002  123.273   23.457   11.548   0.8227   11.008   1.0654 0.5401125 1.346126 
1 1 1  -22    5   35 o   24.049   0.6948  582.858   33.418  582.858   33.418   0.0000   0.0000   24.049   0.6948  ?   ?       ?      ? 
1 1 1  -22    5   36 o   19.672   0.6807  390.163   26.781  390.163   26.781   0.0000   0.0000   19.672   0.6807  ?   ?       ?      ? 
1 1 1  -22    5   37 o   4.2003   1.5884   14.177   18.280   14.177   18.280   0.0000   0.0000   4.2003   1.5884  ?   ?       ?      ? 
1 1 1  -22    5   38 o   9.0691   0.8852   85.115   15.866   68.830   21.802  103.447   23.132   8.1247   1.3417   10.014   1.1550 -1.888960 1.770411 
1 1 1  -22    5   39 o   6.3835   0.9629   44.293   11.595   40.702   19.717   46.191   14.335   6.0699   1.6011   6.6971   1.0703 -0.6272120 1.925855 
1 1 1  -22    5   40 o   18.400   0.5850  348.030   20.367  337.862   34.675  353.386   25.166   18.130   0.9563   18.670   0.6740 -0.5395317 1.169908 
1 1 1  -22    5   41 f   11.445   0.6889  141.548   14.649  115.032   24.405  156.482   18.315   10.492   1.1630   12.397   0.7387 -1.905247 1.377767 
1 1 1  -22    5   42 o   9.1403   0.6236   85.968   11.398   83.523   15.999   88.487   16.241   9.0065   0.8882   9.2740   0.8756 -0.2675352 1.247250 
1 1 1  -22    5   43 o   6.0122   0.8610   39.831   9.9869   43.586   13.892   35.813   14.368   6.3444   1.1365   5.6801   1.2937 0.6643367 1.722003 
1 1 1  -22    5   44 o   9.7269   0.5920   98.267   11.511   98.670   16.056   97.841   16.513   9.7535   0.8231   9.7003   0.8512 0.5310631E-01 1.184041 
1 1 1  -22    5   45 o   7.0855   0.7138   53.290   10.109   54.664   14.213   51.883   14.381   7.1861   0.9889   6.9848   1.0295 0.2013450 1.427530 
1 1 1  -22    5   46 o   7.0542   0.7158   53.403   10.089   55.138   14.140   51.604   14.399   7.1840   0.9841   6.9243   1.0398 0.2597971 1.431616 
1 1 1  -22    5   47 o   3.2095   0.9244   7.1993   9.3629   4.0993   14.461   9.4369   12.286   3.1217   1.3267   3.2974   1.2877 -0.1757252 1.848889 
1 1 1  -22    5   48 o   3.3282   0.8828   1.8589   9.5994   25.102   14.693 -15.4507   12.680   4.5346   1.4410   2.1218   1.0202 2.412825 1.765568 
1 1 1  -22    6    1 o   8.2627   0.7724   68.693   12.725   69.915   17.411   67.293   18.643   8.3434   1.0434   8.1821   1.1393 0.1613770 1.544868 
1 1 1  -22    6    2 o   2.8617   0.8775  -6.7157   10.137   5.7761   13.860 -21.0807   14.863   3.3937   1.3545   2.3297   1.1160 1.064017 1.755013 
1 1 1  -22    6    3 o   6.9217   0.8560   48.982   11.585   49.702   16.033   48.194   16.760   7.0320   1.1400   6.8114   1.2772 0.2205300 1.711948 
1 1 1  -22    6    4 o   30.674   0.5394  943.549   33.072  978.622   46.649  908.107   46.894   31.249   0.7464   30.099   0.7790 1.149801 1.078871 
1 1 1  -22    6    5 o   56.676   0.7273  3225.65   82.442  3209.39  116.573  3241.93  116.608   56.533   1.0310   56.820   1.0261 -0.2869644 1.454632 
1 1 1  -22    6    6 o   16.881   0.5268  285.808   17.769  277.393   25.384  293.894   24.883   16.636   0.7629   17.125   0.7265 -0.4894962 1.053504 
1 1 1  -22    6    7 o   9.8625   0.6758   99.171   13.117   82.821   19.144  113.636   18.007   9.0803   1.0542   10.645   0.8458 -1.564396 1.351553 
1 1 1  -22    6    8 f   35.948   0.5592  1295.65   40.198  1268.79   56.800  1322.61   56.896   35.574   0.7983   36.322   0.7832 -0.7485237 1.118384 
1 1 1  -22    6    9 o   47.801   0.6459  2292.99   61.745  2294.80   87.165  2291.17   87.476   47.821   0.9114   47.782   0.9154 0.3857422E-01 1.291702 
1 1 1  -22    6   10 o   21.773   0.5002  475.067   21.780  480.560   30.902  469.644   30.702   21.898   0.7056   21.648   0.7091 0.2503738 1.000363 
1 1 1  -22    6   11 o   12.033   0.5622  145.398   13.511  150.341   18.828  140.151   19.399   12.245   0.7688   11.821   0.8206 0.4244528 1.124458 
1 1 1  -22    6   12 o   56.263   0.7130  3182.39   80.146  3003.86  113.011  3363.03  113.678   54.668   1.0336   57.858   0.9824 -3.190289 1.425985 
1 1 1  -22    6   13 o   42.031   0.5914  1773.03   49.660  1665.27   69.731  1883.93   70.740   40.731   0.8560   43.330   0.8163 -2.599018 1.182806 
1 1 1  -22    6   14 o   6.5341   0.8131   43.501   10.386   39.575   14.221   47.989   15.205   6.1636   1.1968   6.9046   1.1011 -0.7410469 1.626220 
1 1 1  -22    6   15 o   38.198   0.5571  1464.47   42.556  1483.11   60.007  1445.60   60.360   38.444   0.7805   37.952   0.7952 0.4918671 1.114223 
1 1 1  -22    6   16 o   3.7103   0.8932   10.885   8.5779   1.8037   11.882   20.770   12.396   2.9311   1.2214   4.4895   1.3036 -1.558399 1.786383 
1 1 1  -22    6   17 o   33.924   0.5241  1155.36   35.524  1090.72   50.064  1220.91   50.415   32.965   0.7594   34.883   0.7226 -1.918079 1.048234 
1 1 1  -22    6   18 o   13.477   0.4855  182.212   13.086  180.827   18.454  183.613   18.558   13.426   0.6873   13.529   0.6859 -0.1031303 0.9709486 
1 1 1  -22    6   19 o   10.982   0.5126  120.931   11.253  116.167   15.689  125.978   16.148   10.759   0.7291   11.205   0.7206 -0.4455814 1.025106 
1 1 1  -22    6   20 o   4.2563   0.9113   18.433   8.4257   18.955   11.914   17.911   11.918   4.3050   1.2855   4.2077   1.2920 0.9739304E-01 1.822566 
1 1 1  -22    6   21 o   13.741   0.4764  189.866   13.063  201.325   18.291  177.938   18.662   14.167   0.6455   13.315   0.7008 0.8519421 0.9527989 
1 1 1  -22    6   22 o   7.1826   0.7016   54.226   9.1978   32.362   12.742   78.013   13.291   5.5535   1.1834   8.8118   0.7541 -3.258245 1.403275 
1 1 1  -22    6   23 o   3.2559   0.8145   6.8164   7.6828   16.810   10.278  -5.8396   11.566   4.0438   1.1907   2.4681   1.1119 1.575680 1.629074 
1 1 1  -22    6   24 o   10.849   0.5125  118.954   11.048  129.962   15.306  106.981   15.963   11.380   0.6725   10.319   0.7735 1.060941 1.024949 
1 1 1  -22    6   25 o   24.648   0.4624  609.503   22.781  578.795   31.788  641.927   32.664   24.009   0.6620   25.287   0.6459 -1.277990 0.9248713 
1 1 1  -22    6   26 o   14.079   0.4694  199.282   13.205  205.424   18.473  192.865   18.883   14.302   0.6458   13.855   0.6814 0.4473925 0.9388362 
1 1 1  -22    6   27 o   7.3063   0.6467   54.072   9.3814   46.473   13.227   61.764   13.308   6.7833   0.9750   7.8293   0.8499 -1.046031 1.293400 
1 1 1  -22    6   28 o   4.8816   0.8881   25.476   8.9358   32.357   12.247   17.641   13.067   5.5503   1.1414   4.2129   1.3611 1.337385 1.776291 
1 1 1  -22    6   29 o   26.842   0.4720  724.013   25.339  718.943   35.588  729.226   36.088   26.747   0.6653   26.936   0.6699 -0.1896896 0.9440895 
1 1 1  -22    6   30 o   13.367   0.6760  171.335   16.006  200.740   32.022  161.541   18.480   14.063   1.1385   12.671   0.7292 1.392179 1.352018 
1 1 1  -22    6   31 o   24.027   0.5869  564.951   26.200  628.540   47.792  537.631   31.327   24.931   0.9585   23.122   0.6774 1.809017 1.173709 
1 1 1  -22    6   32 o   25.591   0.5873  644.081   28.180  709.011   50.411  614.572   33.985   26.469   0.9523   24.713   0.6876 1.755436 1.174573 
1 1 1  -22    6   33 o   7.7747   0.9151   61.151   14.229   0.0000   0.0000   61.151   14.229  ?   ?    7.7747   0.9151      ?      ? 
1 1 1  -22    6   34 o   25.082   0.6754  638.367   33.843  602.814   47.766  674.205   47.957   24.371   0.9800   25.793   0.9297 -1.421743 1.350791 
1 1 1  -22    6   35 f   7.0554   1.3952   53.028   18.990   53.028   18.990   0.0000   0.0000   7.0554   1.3952  ?   ?       ?      ? 
1 1 1  -22    6   36 o   21.384   0.9377  464.596   40.103  464.596   40.103   0.0000   0.0000   21.384   0.9377  ?   ?       ?      ? 
1 1 1  -22    6   37 o   5.4673   1.0536   31.438   14.254   55.618   19.009   0.3750   21.546   7.2084   1.3686   3.7262   1.6024 3.482197 2.107292 
1 1 1  -22    6   38 o   17.008   0.6077  289.991   19.491  281.290   23.727  308.049   34.182   16.669   0.7117   17.347   0.9852 -0.6781883 1.215385 
1 1 1  -22    6   39 o   6.2857   0.9760   42.690   11.517   43.621   19.433   42.186   14.298   6.2856   1.5545   6.2859   1.1807 -0.3108978E-03 1.952061 
1 1 1  -22    6   40 o   2.4543   0.8146 -16.4303   9.5856  -3.8640   16.177 -23.2295   11.900   3.0296   1.3431   1.8790   0.9222 1.150601 1.629259 
1 1 1  -22    6   41 o   11.323   0.6601  132.872   14.178  129.147   24.002  134.868   17.571   11.146   1.0767   11.499   0.7640 -0.3533335 1.320204 
1 1 1  -22    6   42 o   21.170   0.4802  456.218   20.333  455.972   28.765  456.465   28.744   21.164   0.6796   21.176   0.6787 -0.1191902E-01 0.9604231 
1 1 1  -22    6   43 o   11.124   0.5460  127.834   12.068  141.171   16.842  113.757   17.303   11.744   0.7170   10.504   0.8236 1.240221 1.091976 
1 1 1  -22    6   44 o   10.557   0.5630  115.508   11.879  119.323   16.714  111.614   16.886   10.741   0.7780   10.372   0.8140 0.3689680 1.125986 
1 1 1  -22    6   45 o   3.3534   0.9197   9.0197   8.9617   12.749   12.393   4.9334   12.974   3.6068   1.3184   3.1000   1.2827 0.5068579 1.839421 
1 1 1  -22    6   46 o   4.9901   0.9312   26.934   10.127   46.279   15.627   12.929   13.297   6.3532   1.2742   3.6269   1.3582 2.726289 1.862372 
1 1 1  -22    6   47 o   4.4676   0.9662   22.299   9.7843   33.829   14.895   13.547   12.977   5.3084   1.3874   3.6267   1.3450 1.681732 1.932376 
1 1 1  -22    7    1 o   9.7506   0.6768   95.380   13.194   92.844   18.396   98.067   18.933   9.6172   0.9564   9.8840   0.9578 -0.2667618 1.353520 
1 1 1  -22    7    2 o   9.8040   0.6778   96.519   13.275  102.181   18.852   90.949   18.697   10.090   0.9342   9.5178   0.9822 0.5725317 1.355517 
1 1 1  -22    7    3 o   37.475   0.5799  1408.23   43.462  1404.39   61.282  1412.12   61.648   37.424   0.8188   37.526   0.8214 -0.1025162 1.159776 
1 1 1  -22    7    4 o   32.211   0.5440  1040.24   35.042  1055.29   49.413  1025.02   49.702   32.447   0.7615   31.976   0.7772 0.4703674 1.088023 
1 1 1  -22    7    5 o   4.8085   1.0456   23.089   11.461   13.848   16.836   31.071   15.647   4.1656   1.5344   5.4515   1.4207 -1.285853 2.091175 
1 1 1  -22    7    6 o   25.741   0.5143  664.087   26.478  659.620   37.534  668.513   37.358   25.654   0.7315   25.827   0.7232 -0.1730080 1.028680 
1 1 1  -22    7    7 o   23.782   0.5095  567.090   24.225  552.995   34.475  580.837   34.046   23.489   0.7339   24.075   0.7071 -0.5860233 1.019075 
1 1 1  -22    7    8 o   19.213   0.5030  369.752   19.315  389.721   27.649  350.717   26.994   19.720   0.7010   18.706   0.7215 1.014013 1.006002 
1 1 1  -22    7    9 o   31.270   0.5297  980.291   33.130  980.058   46.870  980.522   46.835   31.267   0.7495   31.274   0.7488 -0.7476807E-02 1.059466 
1 1 1  -22    7   10 o   49.541   0.6579  2464.31   65.174  2401.92   91.971  2527.24   92.369   48.909   0.9402   50.173   0.9205 -1.263966 1.315809 
1 1 1  -22    7   11 o   9.8015   0.6148   95.757   11.986   90.482   15.972  102.558   18.135   9.4958   0.8410   10.107   0.8971 -0.6114073 1.229685 
1 1 1  -22    7   12 o   14.006   0.5211  196.475   14.586  185.889   20.268  207.846   21.007   13.615   0.7443   14.397   0.7295 -0.7824545 1.042244 
1 1 1  -22    7   13 o   30.189   0.5125  913.453   30.927  874.698   43.204  954.182   44.291   29.532   0.7315   30.846   0.7179 -1.314281 1.024922 
1 1 1  -22    7   14 f   16.227   0.4939  264.351   15.996  269.445   22.047  258.689   23.245   16.393   0.6724   16.060   0.7237 0.3338509 0.9878919 
1 1 1  -22    7   15 o   8.1255   0.6494   66.557   10.521   70.363   14.622   62.471   15.151   8.3691   0.8736   7.8820   0.9611 0.4870992 1.298813 
1 1 1  -22    7   16 o   20.139   0.4660  406.730   18.750  383.800   26.352  430.241   26.684   19.563   0.6735   20.715   0.6441 -1.152334 0.9319118 
1 1 1  -22    7   17 o   48.370   0.6372  2352.27   61.636  2315.01   86.900  2389.99   87.435   47.983   0.9055   48.757   0.8966 -0.7734566 1.274347 
1 1 1  -22    7   18 o   7.7511   0.6184   60.575   9.5480   62.983   13.095   57.841   13.951   7.9182   0.8269   7.5839   0.9198 0.3342171 1.236841 
1 1 1  -22    7   19 o   28.808   0.4856  832.499   27.974  833.239   39.169  831.730   39.966   28.822   0.6795   28.794   0.6940 0.2799797E-01 0.9712617 
1 1 1  -22    7   20 o   4.0574   0.7565   12.977   8.2611   34.337   11.665  -8.5126   11.701   5.7487   1.0534   2.3660   1.0860 3.382644 1.512991 
1 1 1  -22    7   21 o   8.7432   0.5640   76.433   9.8358   70.962   13.347   82.935   14.550   8.4028   0.7942   9.0837   0.8009 -0.6808567 1.127929 
1 1 1  -22    7   22 o   7.8536   0.6086   62.104   9.5417   57.476   13.427   66.826   13.562   7.5562   0.8885   8.1510   0.8319 -0.5948172 1.217166 
1 1 1  -22    7   23 o   9.2858   0.5424   86.479   10.064   81.980   13.930   91.390   14.555   9.0334   0.7710   9.5383   0.7630 -0.5048332 1.084728 
1 1 1  -22    7   24 o   27.864   0.4769  779.422   26.575  783.847   37.358  774.889   37.811   27.945   0.6684   27.783   0.6805 0.1620331 0.9538550 
1 1 1  -22    7   25 o   16.920   0.4521  287.503   15.294  291.168   21.479  283.733   21.781   17.030   0.6306   16.809   0.6479 0.2206821 0.9041265 
1 1 1  -22    7   26 o   26.027   0.4779  680.592   24.861  711.497   35.349  650.341   34.973   26.614   0.6641   25.440   0.6874 1.173561 0.9557720 
1 1 1  -22    7   27 o   12.759   0.5142  163.135   13.060  169.361   19.588  158.152   17.523   12.974   0.7549   12.543   0.6985 0.4312000 1.028487 
1 1 1  -22    7   28 o   9.3329   0.5943   86.855   11.033   98.060   16.646   78.075   14.735   9.8638   0.8438   8.8020   0.8371 1.061785 1.188548 
1 1 1  -22    7   29 f   9.8200   0.7941   97.124   15.596   0.0000   0.0000   97.124   15.596  ?   ?    9.8200   0.7941      ?      ? 
1 1 1  -22    7   30 f   16.351   0.6633  268.736   21.693   0.0000   0.0000  268.736   21.693  ?   ?    16.351   0.6633      ?      ? 
1 1 1  -22    7   31 o   13.375   0.6963  179.986   18.627   0.0000   0.0000  179.986   18.627  ?   ?    13.375   0.6963      ?      ? 
1 1 1  -22    7   32 o   10.080   0.7964  102.469   16.055   0.0000   0.0000  102.469   16.055  ?   ?    10.080   0.7964      ?      ? 
1 1 1  -22    7   33 o   6.3045   1.0675   42.227   13.446   54.528   19.665   31.428   18.426   7.1616   1.4231   5.4474   1.5914 1.714173 2.134932 
1 1 1  -22    7   34 o   6.5744   1.0305   46.409   13.555   33.617   19.620   58.091   18.749   5.6184   1.6424   7.5304   1.2449 -1.911964 2.060912 
1 1 1  -22    7   35 o   12.030   0.6521  147.169   15.271  148.395   19.533  145.242   24.490   12.115   0.8062   11.945   1.0252 0.1698980 1.304173 
1 1 1  -22    7   36 o   25.742   0.6849  668.510   35.260  668.510   35.260   0.0000   0.0000   25.742   0.6849  ?   ?       ?      ? 
1 1 1  -22    7   37 o   12.401   0.6441  151.881   15.220  141.784   18.600  172.342   26.477   11.825   0.7864   12.977   1.0202 -1.151675 1.288101 
1 1 1  -22    7   38 o   14.134   0.6650  208.299   17.319  215.439   21.006  193.142   30.604   14.583   0.7202   13.685   1.1182 0.8986177 1.330046 
1 1 1  -22    7   39 o   16.486   0.5863  276.961   18.301  277.296   31.383  276.788   22.528   16.443   0.9543   16.529   0.6815 -0.8660507E-01 1.172668 
1 1 1  -22    7   40 o   17.723   0.5730  314.047   19.439  343.533   33.239  298.720   23.964   18.295   0.9084   17.150   0.6986 1.144756 1.145998 
1 1 1  -22    7   41 o   14.166   0.5951  200.352   16.183  224.766   27.619  187.587   19.971   14.766   0.9353   13.567   0.7360 1.198737 1.190127 
1 1 1  -22    7   42 f   10.445   0.6944  116.302   13.619  103.833   22.918  123.108   16.932   9.9260   1.1545   10.964   0.7722 -1.038083 1.388885 
1 1 1  -22    7   43 o   6.3538   0.8198   44.032   9.9970   30.178   13.827   59.208   14.471   5.1800   1.3283   7.5276   0.9612 -2.347592 1.639602 
1 1 1  -22    7   44 o   6.0192   0.8472   40.398   9.8262   42.334   13.601   38.285   14.212   6.2015   1.1385   5.8369   1.2548 0.3646541 1.694303 
1 1 1  -22    7   45 o   5.4404   0.8870   33.707   9.5660   42.428   13.704   25.418   13.360   6.1805   1.1510   4.7004   1.3500 1.480119 1.774005 
1 1 1  -22    7   46 o   4.2181   0.8810   15.875   9.7870   38.506   14.517  -2.9807   13.251   5.7624   1.2916   2.6739   1.1985 3.088497 1.761989 
1 1 1  -22    7   47 o   2.6525   0.8439  -2.8674   9.3307  -4.5191   14.298  -1.6423   12.314   2.6844   1.2200   2.6206   1.1663 0.6377578E-01 1.687852 
1 1 1  -22    8    1 o   12.225   0.5951  149.845   14.547  146.018   20.313  153.873   20.842   12.065   0.8418   12.385   0.8414 -0.3202734 1.190255 
1 1 1  -22    8    2 o   34.885   0.5639  1220.30   39.340  1191.33   55.383  1249.80   55.890   34.467   0.8034   35.304   0.7916 -0.8370819 1.127860 
1 1 1  -22    8    3 o   19.073   0.5190  364.573   19.794  361.058   27.711  368.236   28.284   18.979   0.7300   19.167   0.7378 -0.1872311 1.037961 
1 1 1  -22    8    4 o   7.5605   0.7660   57.450   11.576   54.823   16.262   60.149   16.482   7.3846   1.1011   7.7363   1.0652 -0.3517237 1.532050 
1 1 1  -22    8    5 f   22.726   0.5136  517.630   23.338  530.124   33.136  505.330   32.877   22.998   0.7204   22.453   0.7321 0.5450897 1.027125 
1 1 1  -22    8    6 o   15.660   0.5310  246.216   16.608  234.604   23.714  257.396   23.267   15.296   0.7751   16.025   0.7260 -0.7284355 1.062025 
1 1 1  -22    8    7 o   28.904   0.5213  837.522   30.131  829.970   42.622  845.068   42.603   28.773   0.7406   29.034   0.7337 -0.2611942 1.042504 
1 1 1  -22    8    8 o   3.4501   0.9558   6.9717   9.5707   8.2743   14.201   5.8879   12.954   3.5873   1.3890   3.3128   1.3134 0.2744832 1.911659 
1 1 1  -22    8    9 o   13.917   0.5341  194.367   14.853  189.872   21.280  198.637   20.742   13.760   0.7733   14.075   0.7368 -0.3158712 1.068118 
1 1 1  -22    8   10 o   20.298   0.4898  412.989   19.882  409.862   28.030  416.154   28.204   20.220   0.6931   20.375   0.6921 -0.1547031 0.9795107 
1 1 1  -22    8   11 o   25.669   0.4968  660.241   25.496  639.644   35.584  681.971   36.549   25.258   0.7044   26.081   0.7007 -0.8226757 0.9935627 
1 1 1  -22    8   12 o   43.264   0.6007  1879.22   51.956  1811.65   73.099  1948.21   73.859   42.476   0.8605   44.052   0.8383 -1.576473 1.201332 
1 1 1  -22    8   13 o   55.516   0.7047  3100.97   78.157  2921.64  110.096  3283.16  110.970   53.889   1.0215   57.143   0.9710 -3.253452 1.409357 
1 1 1  -22    8   14 o   40.865   0.5800  1676.51   47.401  1639.96   66.608  1714.01   67.470   40.413   0.8241   41.317   0.8165 -0.9039116 1.160070 
1 1 1  -22    8   15 o   36.667   0.5456  1349.27   40.001  1311.82   56.150  1387.85   56.999   36.150   0.7766   37.184   0.7664 -1.034588 1.091131 
1 1 1  -22    8   16 o   25.314   0.4763  642.811   24.109  647.300   33.824  638.175   34.373   25.405   0.6657   25.223   0.6814 0.1814671 0.9525895 
1 1 1  -22    8   17 o   20.362   0.4615  415.801   18.788  416.519   26.231  415.045   26.925   20.381   0.6435   20.343   0.6618 0.3770065E-01 0.9230763 
1 1 1  -22    8   18 f   5.2169   0.8184   28.706   8.3241   32.066   11.520   25.035   12.041   5.5486   1.0770   4.8852   1.2325 0.6634679 1.636717 
1 1 1  -22    8   19 o   10.606   0.5264  112.797   11.152  105.222   15.524  120.877   16.032   10.237   0.7582   10.974   0.7304 -0.7367191 1.052799 
1 1 1  -22    8   20 o   20.012   0.4526  401.556   18.108  384.089   25.325  419.826   25.901   19.567   0.6472   20.458   0.6330 -0.8914356 0.9052731 
1 1 1  -22    8   21 o   16.274   0.4592  266.524   14.902  285.080   20.846  247.128   21.312   16.857   0.6183   15.690   0.6792 1.167316 0.9184551 
1 1 1  -22    8   22 o   16.046   0.4745  257.771   15.209  271.828   22.201  245.339   20.877   16.457   0.6745   15.635   0.6676 0.8218346 0.9490376 
1 1 1  -22    8   23 o   16.185   0.4765  262.679   15.419  269.964   22.204  255.895   21.427   16.401   0.6769   15.968   0.6709 0.4325733 0.9530908 
1 1 1  -22    8   24 o   10.914   0.5477  119.296   11.907  125.187   17.804  114.528   16.016   11.155   0.7980   10.673   0.7503 0.4817581 1.095363 
1 1 1  -22    8   25 o   39.602   0.6938  1585.94   51.635  1576.67   89.804  1590.52   63.111   39.449   1.1382   39.755   0.7938 -0.3053017 1.387651 
1 1 1  -22    8   26 o   14.233   0.5791  197.382   15.703  225.571   27.388  183.576   19.167   14.953   0.9158   13.513   0.7092 1.439877 1.158278 
1 1 1  -22    8   27 o   20.965   0.5702  444.507   22.375  437.265   39.113  448.030   27.280   20.811   0.9397   21.119   0.6459 -0.3080368 1.140301 
1 1 1  -22    8   28 o   8.3431   0.7088   67.740   11.471   81.260   19.267   60.316   14.277   8.9567   1.0756   7.7296   0.9235 1.227132 1.417650 
1 1 1  -22    8   29 o   5.0217   1.2610   26.669   12.647   0.0000   0.0000   26.669   12.647  ?   ?    5.0217   1.2610      ?      ? 
1 1 1  -22    8   30 o   22.718   0.6602  518.810   29.995   0.0000   0.0000  518.810   29.995  ?   ?    22.718   0.6602      ?      ? 
1 1 1  -22    8   31 o   11.883   0.6891  132.037   14.822  169.260   29.089  118.983   17.227   12.903   1.1273   10.863   0.7929 2.039488 1.378184 
1 1 1  -22    8   32 o   17.297   0.7179  301.142   24.718  326.194   37.230  281.394   33.055   17.930   1.0382   16.664   0.9918 1.266140 1.435838 
1 1 1  -22    8   33 o   19.991   0.5903  406.024   22.470  410.986   27.910  396.883   37.883   20.199   0.6909   19.783   0.9575 0.4156399 1.180687 
1 1 1  -22    8   34 o   5.7278   1.0273   35.579   11.718   38.138   15.271   31.916   18.272   5.9823   1.3124   5.4734   1.5807 0.5088873 2.054571 
1 1 1  -22    8   35 o   26.327   0.5855  691.632   29.418  669.401   36.250  734.516   50.345   25.760   0.7036   26.894   0.9360 -1.133862 1.170968 
1 1 1  -22    8   36 o   8.6538   0.7996   75.782   13.208   73.469   16.292   80.217   22.559   8.4939   0.9591   8.8137   1.2798 -0.3197880 1.599256 
1 1 1  -22    8   37 o   29.646   0.6296  895.462   34.984  895.883   42.651  894.596   61.158   29.752   0.7168   29.539   1.0352 0.2125244 1.259132 
1 1 1  -22    8   38 o   7.7498   0.9741   71.161   13.059   82.496   15.852   47.228   23.035   8.9930   0.8814   6.5066   1.7374 2.486394 1.948178 
1 1 1  -22    8   39 o   8.7051   0.7990   77.555   13.137   75.307   16.036   82.143   22.908   8.5664   0.9360   8.8439   1.2951 -0.2775564 1.597919 
1 1 1  -22    8   40 o   13.600   0.6355  197.098   16.067  168.129   27.211  212.605   19.908   12.731   1.0687   14.469   0.6879 -1.738688 1.270984 
1 1 1  -22    8   41 o   10.909   0.7286  133.872   14.341   94.231   23.854  156.311   17.947   9.4341   1.2642   12.384   0.7246 -2.949410 1.457198 
1 1 1  -22    8   42 o   4.3977   1.0001   16.774   10.242   34.587   17.320   7.1969   12.700   5.5213   1.5203   3.2740   1.2997 2.247279 2.000110 
1 1 1  -22    8   43 o   3.0073   0.8714   1.8932   8.9441  -7.3746   12.477   11.688   12.828   2.4397   1.1204   3.5750   1.3350 -1.135238 1.742872 
1 1 1  -22    8   44 o   7.2494   0.8177   62.496   10.553   99.782   14.901   24.972   14.949   9.8249   0.7583   4.6738   1.4490 5.151137 1.635426 
1 1 1  -22    8   45 o   6.6644   0.8224   48.560   10.641   52.366   16.312   45.740   14.040   6.8148   1.2426   6.5140   1.0776 0.3008022 1.644773 
1 1 1  -22    8   46 o   13.478   0.5374  189.106   14.460  204.496   21.163  175.628   19.804   13.994   0.7561   12.963   0.7639 1.030935 1.074840 
1 1 1  -22    8   47 o   3.0260   0.9021   1.0506   10.168   12.965   14.091 -11.8960   14.688   3.6061   1.3871   2.4460   1.1536 1.160105 1.804100 
1 1 1  -22    9    1 o   17.908   0.5311  321.522   19.019  318.988   26.582  324.179   27.225   17.836   0.7452   17.980   0.7571 -0.1437435 1.062297 
1 1 1  -22    9    2 o   6.1297   0.9539   39.470   11.421   46.984   16.234   32.107   16.070   6.7228   1.2535   5.5366   1.4383 1.186234 1.907826 
1 1 1  -22    9    3 o   40.596   0.5999  1653.65   48.704  1637.81   68.725  1669.63   69.032   40.400   0.8506   40.791   0.8462 -0.3912392 1.199764 
1 1 1  -22    9    4 o   13.517   0.5600  183.324   15.086  163.663   21.086  203.944   21.594   12.772   0.8255   14.261   0.7571 -1.489068 1.120071 
1 1 1  -22    9    5 o   41.561   0.6041  1733.38   50.212  1741.95   71.009  1724.81   71.010   41.664   0.8522   41.457   0.8564 0.2062302 1.208167 
1 1 1  -22    9    6 o   24.183   0.5133  586.144   24.820  606.159   35.403  566.797   34.807   24.589   0.7199   23.776   0.7320 0.8127728 1.026665 
1 1 1  -22    9    7 o   20.170   0.5019  407.812   20.246  412.518   28.786  403.205   28.482   20.285   0.7095   20.055   0.7101 0.2303352 1.003846 
1 1 1  -22    9    8 o   20.537   0.5023  422.875   20.630  426.597   29.190  419.161   29.159   20.628   0.7076   20.447   0.7131 0.1809711 1.004534 
1 1 1  -22    9    9 o   5.0157   0.9630   26.530   10.276   16.660   15.188   34.865   13.956   4.2597   1.4691   5.7716   1.2456 -1.511901 1.926078 
1 1 1  -22    9   10 o   20.818   0.4858  435.187   20.191  459.468   28.365  410.249   28.747   21.409   0.6624   20.226   0.7106 1.182863 0.9715075 
1 1 1  -22    9   11 o   39.231   0.5735  1544.61   44.987  1493.13   63.188  1597.53   64.065   38.567   0.8192   39.896   0.8029 -1.328579 1.147058 
1 1 1  -22    9   12 o   17.921   0.4896  321.759   17.536  314.135   24.278  330.076   25.357   17.699   0.6858   18.142   0.6989 -0.4425468 0.9791720 
1 1 1  -22    9   13 o   28.381   0.5015  807.509   28.455  774.559   39.769  842.076   40.733   27.787   0.7156   28.975   0.7029 -1.187395 1.003072 
1 1 1  -22    9   14 o   31.142   0.5130  972.605   31.941  935.673   44.655  1011.30   45.708   30.536   0.7312   31.748   0.7199 -1.211754 1.026061 
1 1 1  -22    9   15 o   39.641   0.5669  1578.23   44.943  1584.06   63.175  1572.25   63.949   39.716   0.7953   39.565   0.8081 0.1511307 1.133867 
1 1 1  -22    9   16 o   34.290   0.5295  1180.13   36.265  1099.40   50.829  1263.84   51.758   33.092   0.7680   35.487   0.7292 -2.395550 1.059058 
1 1 1  -22    9   17 o   7.8027   0.6246   61.064   9.7152   54.524   13.429   68.247   14.072   7.3639   0.9118   8.2415   0.8537 -0.8775368 1.249110 
1 1 1  -22    9   18 o   10.536   0.5610  111.507   11.802  111.365   17.196  111.634   16.227   10.529   0.8166   10.544   0.7695 -0.1538944E-01 1.122032 
1 1 1  -22    9   19 o   32.016   0.5089  1029.02   32.583  1021.52   45.824  1036.69   46.338   31.898   0.7183   32.134   0.7210 -0.2355137 1.017733 
1 1 1  -22    9   20 o   32.181   0.5086  1040.28   32.728  1055.78   46.043  1024.45   46.530   32.425   0.7100   31.937   0.7285 0.4882851 1.017240 
1 1 1  -22    9   21 o   33.737   0.6397  1141.10   40.596  1159.93   70.896  1131.91   49.518   33.905   1.0455   33.569   0.7376 0.3366966 1.279480 
1 1 1  -22    9   22 o   22.512   0.5664  503.517   23.939  526.131   42.241  492.817   29.055   22.862   0.9238   22.163   0.6555 0.6993866 1.132754 
1 1 1  -22    9   23 f   7.8840   0.8584   71.652   11.563   45.641   19.734   85.252   14.270   6.5595   1.5320   9.2084   0.7748 -2.648976 1.716756 
1 1 1  -22    9   24 o   9.6274   0.7175   96.575   12.773   85.597   22.177  102.025   15.625   9.1846   1.2073   10.070   0.7758 -0.8856049 1.435058 
1 1 1  -22    9   25 o   20.660   0.5619  425.092   21.867  443.002   38.300  416.431   26.635   20.958   0.9138   20.362   0.6540 0.5957756 1.123719 
1 1 1  -22    9   26 o   12.481   0.6110  155.321   14.333  162.032   25.224  152.120   17.418   12.661   0.9961   12.300   0.7080 0.3609972 1.222080 
1 1 1  -22    9   27 o   4.5253   0.9791   20.945   9.6449   21.312   14.525   20.655   12.899   4.5773   1.4298   4.4733   1.3380 0.1039958 1.958234 
1 1 1  -22    9   28 o   13.558   0.6373  181.800   15.629  194.292   29.621  176.980   18.399   13.849   1.0694   13.267   0.6934 0.5818834 1.274560 
1 1 1  -22    9   29 o   20.756   0.5825  423.170   22.505  464.395   40.800  405.143   26.980   21.436   0.9517   20.075   0.6720 1.361244 1.164997 
1 1 1  -22    9   30 o   28.262   0.5945  781.444   31.766  880.407   56.146  734.851   38.525   29.502   0.9515   27.021   0.7129 2.481356 1.188955 
1 1 1  -22    9   31 o   14.442   0.6471  200.593   16.874  235.115   32.715  188.079   19.697   15.217   1.0750   13.667   0.7206 1.549974 1.294132 
1 1 1  -22    9   32 o   18.446   0.5971  345.679   20.949  350.150   25.997  337.398   35.378   18.647   0.6971   18.245   0.9695 0.4020462 1.194126 
1 1 1  -22    9   33 o   15.445   0.6088  240.742   18.113  239.218   22.715  243.404   30.016   15.401   0.7374   15.488   0.9690 -0.8673763E-01 1.217686 
1 1 1  -22    9   34 o   22.428   0.6119  526.031   25.701  562.843   31.930  458.289   43.314   23.634   0.6755   21.222   1.0205 2.411270 1.223797 
1 1 1  -22    9   35 o   13.411   0.6260  182.275   16.069  181.844   20.012  183.056   26.960   13.416   0.7458   13.405   1.0055 0.1091385E-01 1.251933 
1 1 1  -22    9   36 o   9.9313   0.6018  100.429   11.799  121.719   17.012   80.690   16.380   10.961   0.7760   8.9014   0.9201 2.059867 1.203629 
1 1 1  -22    9   37 o   6.3093   1.0683   43.550   12.687   43.951   15.397   42.702   22.393   6.4093   1.2460   6.2093   1.7357 0.1999888 2.136665 
1 1 1  -22    9   38 o   6.0619   1.0867   42.012   12.785   45.849   15.461   33.717   22.733   6.5444   1.2263   5.5795   1.7944 0.9649062 2.173455 
1 1 1  -22    9   39 o   11.383   0.6716  122.784   14.281  106.113   16.946  163.641   26.529   10.191   0.8314   12.575   1.0548 -2.383616 1.343107 
1 1 1  -22    9   40 o   4.3368   1.0417   18.000   10.410   24.883   17.714   14.368   12.866   4.8265   1.5863   3.8472   1.3507 0.9792516 2.083445 
1 1 1  -22    9   41 o   4.8521   0.8281   27.417   10.619 -10.8638   18.053   47.669   13.131   2.9217   1.3440   6.7826   0.9680 -3.860959 1.656300 
1 1 1  -22    9   42 o   5.9053   0.9557   42.668   11.423   21.730   18.931   54.655   14.324   4.5757   1.6352   7.2349   0.9899 -2.659208 1.911495 
1 1 1  -22    9   43 o   2.5169   0.8246  -8.8146   9.3227  -6.6383   15.809  -9.9749   11.543   2.8147   1.2807   2.2191   1.0390 0.5955703 1.649135 
1 1 1  -22    9   44 o   4.0032   0.9694   17.041   9.7927   23.166   12.955   8.8735   14.958   4.5139   1.3388   3.4925   1.4025 1.021329 1.938865 
1 1 1  -22    9   45 o   5.0830   1.0350   30.869   11.189   34.953   15.569   26.508   16.090   5.4338   1.4177   4.7321   1.5084 0.7017403 2.070036 
1 1 1  -22    9   46 o   7.2531   0.9981   58.963   13.457   50.270   16.565   75.831   23.076   6.5717   1.3063   7.9344   1.5093 -1.362672 1.996161 
1 1 1  -22   10    1 o   19.879   0.5193  396.267   20.641  393.387   28.776  399.319   29.625   19.806   0.7265   19.953   0.7424 -0.1475010 1.038686 
1 1 1  -22   10    2 o   38.773   0.5898  1508.85   45.730  1479.95   64.368  1538.30   64.982   38.398   0.8382   39.149   0.8299 -0.7509804 1.179543 
1 1 1  -22   10    3 o   30.529   0.5375  934.906   32.809  905.673   46.227  964.579   46.573   30.047   0.7692   31.011   0.7509 -0.9640503 1.074991 
1 1 1  -22   10    4 f   37.626   0.5787  1420.72   43.548  1406.10   61.417  1435.52   61.755   37.431   0.8204   37.821   0.8164 -0.3901863 1.157415 
1 1 1  -22   10    5 o   34.253   0.5552  1177.17   38.035  1180.29   53.846  1174.06   53.733   34.299   0.7850   34.208   0.7854 0.9066391E-01 1.110402 
1 1 1  -22   10    6 o   49.630   0.6647  2474.99   65.976  2479.44   93.184  2470.51   93.425   49.675   0.9379   49.584   0.9421 0.9060669E-01 1.329375 
1 1 1  -22   10    7 o   4.8123   0.9975   23.899   10.451   17.075   15.399   29.724   14.229   4.3018   1.4796   5.3229   1.3381 -1.021053 1.994906 
1 1 1  -22   10    8 o   16.711   0.5172  280.902   17.228  257.219   24.540  303.920   24.192   16.011   0.7663   17.410   0.6948 -1.398056 1.034402 
1 1 1  -22   10    9 o   22.869   0.4973  524.503   22.743  523.859   32.334  525.133   31.997   22.855   0.7074   22.883   0.6991 -0.2853775E-01 0.9945613 
1 1 1  -22   10   10 o   23.922   0.4891  574.280   23.383  597.364   32.947  550.854   33.191   24.408   0.6749   23.435   0.7081 0.9726238 0.9782415 
1 1 1  -22   10   11 o   25.422   0.4943  648.022   25.120  621.878   35.219  675.092   35.837   24.899   0.7072   25.945   0.6906 -1.045292 0.9885220 
1 1 1  -22   10   12 o   12.538   0.5354  158.382   13.362  165.884   18.310  149.836   19.542   12.859   0.7120   12.216   0.7998 0.6429453 1.070815 
1 1 1  -22   10   13 o   25.834   0.4884  668.973   25.217  637.081   35.169  702.716   36.176   25.200   0.6978   26.468   0.6834 -1.268026 0.9767079 
1 1 1  -22   10   14 o   10.909   0.5861  119.482   12.782  125.158   18.324  114.103   17.838   11.162   0.8208   10.657   0.8369 0.5053396 1.172261 
1 1 1  -22   10   15 o   38.326   0.5616  1475.12   43.046  1488.25   60.811  1461.94   60.942   38.498   0.7898   38.155   0.7986 0.3436317 1.123186 
1 1 1  -22   10   16 o   38.732   0.5624  1506.36   43.563  1476.35   61.390  1536.79   61.826   38.342   0.8006   39.121   0.7902 -0.7790184 1.124841 
1 1 1  -22   10   17 o   41.725   0.7231  1764.96   56.602  1720.50   98.307  1787.01   69.228   41.276   1.1908   42.174   0.8207 -0.8985138 1.446281 
1 1 1  -22   10   18 o   13.339   0.7230  179.521   19.262  189.716   27.205  169.273   27.277   13.722   0.9913   12.956   1.0527 0.7665567 1.445958 
1 1 1  -22   10   19 o   19.548   0.6785  385.059   26.367  330.865   36.635  443.302   37.979   18.113   1.0113   20.984   0.9050 -2.870586 1.357080 
1 1 1  -22   10   20 o   11.165   0.6454  123.754   13.511  130.540   23.949  120.586   16.363   11.373   1.0529   10.956   0.7468 0.4173403 1.290832 
1 1 1  -22   10   21 o   33.245   0.6291  1098.36   39.516  1153.40   68.926  1071.42   48.229   33.826   1.0188   32.664   0.7383 1.162422 1.258190 
1 1 1  -22   10   22 o   20.505   0.5626  423.051   21.699  421.962   37.723  423.589   26.527   20.467   0.9216   20.544   0.6456 -0.7763290E-01 1.125203 
1 1 1  -22   10   23 o   17.331   0.5605  301.016   18.421  306.082   31.650  298.421   22.653   17.424   0.9083   17.238   0.6571 0.1858063 1.121011 
1 1 1  -22   10   24 o   7.1854   0.7112   51.826   10.132   62.203   14.944   42.999   13.784   7.8506   0.9518   6.5202   1.0570 1.330380 1.422374 
1 1 1  -22   10   25 o   21.843   0.4681  479.403   20.436  500.613   29.020  458.536   28.784   22.324   0.6500   21.362   0.6737 0.9623528 0.9361428 
1 1 1  -22   10   26 f   26.675   0.4824  715.162   25.728  738.421   36.579  692.388   36.195   27.106   0.6747   26.245   0.6896 0.8613892 0.9647614 
1 1 1  -22   10   27 o   19.231   0.4699  371.736   18.068  369.191   25.819  374.179   25.293   19.165   0.6736   19.297   0.6554 -0.1316509 0.9397889 
1 1 1  -22   10   28 o   36.210   0.6473  1296.29   44.650  1413.76   77.182  1237.21   54.739   37.370   1.0327   35.050   0.7809 2.319458 1.294670 
1 1 1  -22   10   29 o   47.677   0.7557  2260.00   68.680  2451.74  118.374  2162.70   84.324   49.082   1.2059   46.272   0.9112 2.810890 1.511418 
1 1 1  -22   10   30 o   5.4270   1.1713   26.886   12.029   39.454   25.823   23.403   13.594   6.1284   1.9052   4.7255   1.3631 1.402928 2.342557 
1 1 1  -22   10   31 o   36.278   0.7791  1339.07   56.463  1407.35   79.674  1270.18   80.029   37.224   1.0702   35.331   1.1326 1.893166 1.558207 
1 1 1  -22   10   32 o   13.574   0.6333  186.959   16.434  188.067   20.476  184.952   27.550   13.655   0.7498   13.492   1.0209 0.1627150 1.266663 
1 1 1  -22   10   33 o   14.576   0.6162  214.847   17.238  214.278   21.532  215.864   28.764   14.574   0.7387   14.578   0.9865 -0.4128456E-02 1.232454 
1 1 1  -22   10   34 o   6.7864   0.9824   49.736   12.800   54.372   16.520   42.775   20.245   7.2917   1.1328   6.2812   1.6055 1.010419 1.964899 
1 1 1  -22   10   35 o   13.717   0.5078  190.040   13.930  194.566   19.801  185.606   19.601   13.880   0.7133   13.554   0.7231 0.3252115 1.015694 
1 1 1  -22   10   36 o   14.738   0.5000  219.715   14.737  224.659   20.934  214.856   20.750   14.903   0.7023   14.572   0.7120 0.3310709 1.000085 
1 1 1  -22   10   37 o   9.1276   0.7948   83.038   13.632   77.733   16.431   94.754   24.417   8.7184   0.9423   9.5369   1.2801 -0.8184242 1.589529 
1 1 1  -22   10   38 o   6.2772   1.0796   43.588   12.794   44.029   15.491   42.642   22.691   6.3912   1.2567   6.1632   1.7559 0.2280517 2.159275 
1 1 1  -22   10   39 o   6.0528   0.9733   48.649   12.114   63.458   14.312   11.232   22.750   7.8617   0.9102   4.2438   1.7206 3.617874 1.946514 
1 1 1  -22   10   40 o   10.039   0.7182   94.089   13.479   77.128   15.961  136.254   25.166   8.6514   0.9225   11.427   1.1011 -2.775826 1.436470 
1 1 1  -22   10   41 o   11.764   0.6568  139.540   15.237  167.533   24.118  120.945   19.657   12.712   0.9487   10.816   0.9087 1.895213 1.313638 
1 1 1  -22   10   42 o   3.3621   0.9779   2.6015   11.136   14.879   16.498  -7.6750   15.094   4.0060   1.5104   2.7182   1.2424 1.287762 1.955725 
1 1 1  -22   10   43 o   7.4778   1.0532   63.211   15.087   53.527   19.809   76.588   23.281   6.7872   1.4993   8.1684   1.4796 -1.381120 2.106421 
1 1 1  -22   10   44 o   5.6576   1.0275   40.907   12.742   52.107   15.580   18.290   22.140   6.9454   1.1216   4.3698   1.7220 2.575618 2.055037 
1 1 1  -22   10   45 o   3.9491   1.0544   15.752   12.027   22.744   14.673   1.4395   20.993   4.4160   1.4433   3.4822   1.5376 0.9338305 2.108892 
1 1 1  -22   10   46 o   3.8383   1.0764   10.258   12.067   1.9379   14.838   26.510   20.739   3.0230   1.3148   4.6535   1.7047 -1.630517 2.152854 
1 1 1  -22   11    1 o   30.551   0.5427  936.508   33.141  893.929   46.553  980.261   47.190   29.845   0.7799   31.257   0.7549 -1.411478 1.085402 
1 1 1  -22   11    2 o   7.6339   0.8115   60.467   11.826   73.533   16.620   47.070   16.829   8.5515   0.9718   6.7162   1.2999 1.835302 1.622966 
1 1 1  -22   11    3 o   37.280   0.5760  1394.92   42.943  1366.53   60.341  1424.05   61.127   36.895   0.8177   37.664   0.8115 -0.7696953 1.152033 
1 1 1  -22   11    4 o   12.517   0.5823  156.820   14.525  176.718   21.132  139.001   19.997   13.269   0.7963   11.765   0.8499 1.503875 1.164609 
1 1 1  -22   11    5 o   13.283   0.5612  177.008   14.903  179.665   21.468  174.537   20.705   13.379   0.8023   13.187   0.7850 0.1912498 1.122477 
1 1 1  -22   11    6 o   23.581   0.5061  557.864   23.864  548.440   33.879  567.145   33.620   23.383   0.7245   23.780   0.7069 -0.3971596 1.012200 
1 1 1  -22   11    7 o   34.973   0.5528  1227.62   38.660  1248.17   54.686  1207.10   54.660   35.266   0.7753   34.679   0.7881 0.5871429 1.105548 
1 1 1  -22   11    8 o   19.094   0.4993  365.643   19.066  369.991   27.142  361.409   26.787   19.206   0.7066   18.982   0.7056 0.2239895 0.9985738 
1 1 1  -22   11    9 o   17.869   0.5181  319.987   18.435  324.509   27.476  316.283   24.863   17.982   0.7640   17.757   0.7001 0.2242203 1.036237 
1 1 1  -22   11   10 o   5.0180   0.9330   23.729   10.345   43.600   15.799   8.8170   13.687   6.4608   1.2680   3.5752   1.3690 2.885640 1.865981 
1 1 1  -22   11   11 o   52.860   0.6868  2811.55   72.612  2806.35  102.579  2816.78  102.799   52.811   0.9712   52.909   0.9715 -0.9794235E-01 1.373671 
1 1 1  -22   11   12 o   8.8868   0.7858   79.477   13.180   80.099   22.808   79.165   16.149   8.9007   1.2813   8.8728   0.9100 0.2796078E-01 1.571554 
1 1 1  -22   11   13 o   30.512   0.6507  957.050   37.032  876.633   63.922  997.677   45.434   29.492   1.0837   31.531   0.7205 -2.039070 1.301337 
1 1 1  -22   11   14 o   29.724   0.6219  885.731   34.855  894.794   60.497  881.228   42.644   29.812   1.0146   29.635   0.7195 0.1773224 1.243834 
1 1 1  -22   11   15 o   31.122   0.6517  1001.11   37.769  896.742   64.975  1054.37   46.417   29.828   1.0892   32.416   0.7160 -2.587990 1.303427 
1 1 1  -22   11   16 o   27.037   0.6098  744.933   30.996  704.679   53.179  765.644   38.145   26.450   1.0053   27.623   0.6905 -1.172895 1.219547 
1 1 1  -22   11   17 o   19.086   0.5859  367.254   21.089  363.112   36.388  369.350   25.879   18.988   0.9582   19.185   0.6745 -0.1967907 1.171775 
1 1 1  -22   11   18 o   10.828   0.6687  119.003   13.462  115.717   23.763  120.556   16.337   10.702   1.1102   10.954   0.7457 -0.2521963 1.337370 
1 1 1  -22   11   19 o   30.717   0.6271  943.723   35.850  933.548   43.275  965.982   64.007   30.491   0.7096   30.944   1.0343 -0.4531326 1.254296 
1 1 1  -22   11   20 o   18.970   0.4607  361.396   17.454  382.618   24.649  340.054   24.718   19.531   0.6310   18.409   0.6714 1.122070 0.9213852 
1 1 1  -22   11   21 o   15.232   0.4674  232.887   14.236  236.553   20.125  229.216   20.141   15.352   0.6554   15.111   0.6664 0.2409201 0.9347438 
1 1 1  -22   11   22 o   3.7352   0.9251   12.303   8.8573   5.4077   13.533   17.470   11.715   3.3213   1.3339   4.1492   1.2821 -0.8279088 1.850152 
1 1 1  -22   11   23 o   9.1649   0.6183   83.782   11.005  114.912   16.523   58.962   14.753   10.687   0.7730   7.6425   0.9652 3.044709 1.236606 
1 1 1  -22   11   24 o   12.225   0.5171  150.142   12.633  154.148   18.311  146.503   17.452   12.380   0.7396   12.070   0.7229 0.3093815 1.034201 
1 1 1  -22   11   25 o   11.182   0.5418  125.722   12.109  129.049   17.495  122.661   16.779   11.323   0.7725   11.040   0.7599 0.2826462 1.083603 
1 1 1  -22   11   26 o   34.056   0.5250  1167.14   35.753  1193.15   50.496  1140.99   50.629   34.439   0.7331   33.672   0.7518 0.7663765 1.050070 
1 1 1  -22   11   27 o   22.176   0.5799  488.755   24.134  515.231   42.698  476.325   29.256   22.583   0.9454   21.768   0.6720 0.8145008 1.159853 
1 1 1  -22   11   28 o   29.579   0.6054  870.690   33.912  919.210   58.930  846.667   41.465   30.148   0.9774   29.009   0.7147 1.138092 1.210786 
1 1 1  -22   11   29 f   5.9415   1.0575   25.117   11.973   70.272   25.084   11.795   13.625   8.1186   1.6017   3.7643   1.3813 4.354384 2.115098 
1 1 1  -22   11   30 o   28.760   0.5946  808.600   32.492  918.740   56.932  755.393   39.570   30.132   0.9447   27.389   0.7224 2.742546 1.189240 
1 1 1  -22   11   31 o   15.449   0.6136  243.976   18.132  250.881   22.747  231.941   30.031   15.779   0.7208   15.120   0.9931 0.6588964 1.227100 
1 1 1  -22   11   32 o   29.660   0.6248  894.228   34.794  901.545   42.554  879.471   60.435   29.907   0.7114   29.413   1.0274 0.4942093 1.249643 
1 1 1  -22   11   33 o   13.765   0.6202  194.355   16.423  201.420   20.802  182.667   26.757   14.127   0.7362   13.403   0.9982 0.7248383 1.240333 
1 1 1  -22   11   34 o   5.8290   1.0182   37.835   12.035   46.900   15.945   25.833   18.348   6.6541   1.2438   5.0038   1.6124 1.650221 2.036407 
1 1 1  -22   11   35 o   13.624   0.5189  187.785   14.121  200.369   20.138  175.611   19.807   14.077   0.7153   13.171   0.7519 0.9059935 1.037778 
1 1 1  -22   11   36 o   4.3026   0.9616   18.471   9.9293   7.9577   14.401   27.999   13.709   3.5161   1.3877   5.0891   1.3316 -1.573057 1.923241 
1 1 1  -22   11   37 o   17.853   0.4882  322.812   17.425  334.054   24.729  311.725   24.558   18.164   0.6807   17.541   0.7000 0.6237907 0.9764124 
1 1 1  -22   11   38 o   8.6922   0.9094   79.090   15.547   77.524   20.166   81.385   24.411   8.6234   1.1693   8.7610   1.3932 -0.1375475 1.818845 
1 1 1  -22   11   39 o   11.878   0.7000  146.257   15.170  147.061   18.132  144.379   27.694   12.012   0.7547   11.744   1.1791 0.2681818 1.399926 
1 1 1  -22   11   40 o   4.0707   1.0647   9.5507   10.842   2.2517   12.690   29.286   20.867   2.9712   1.2517   5.1702   1.7227 -2.199013 2.129487 
1 1 1  -22   11   41 o   3.1253   0.9606  -6.8499   12.649   10.229   16.430 -31.7022   19.820   3.7341   1.4796   2.5164   1.2254 1.217728 1.921149 
1 1 1  -22   11   42 o   11.575   0.7918  141.959   18.247  130.462   24.424  156.482   27.450   11.060   1.1042   12.091   1.1352 -1.031335 1.583620 
1 1 1  -22   11   43 o   5.2587   1.1188   32.803   13.654   45.442   18.483   17.615   20.260   6.2295   1.5012   4.2879   1.6594 1.941644 2.237633 
1 1 1  -22   11   44 o   3.6579   0.9778   9.4938   11.754   23.371   14.376 -18.4851   20.413   4.4949   1.4250   2.8209   1.3391 1.674052 1.955507 
1 1 1  -22   11   45 o   4.0425   1.0331   17.941   10.680   18.112   14.286   17.723   16.080   4.0332   1.4227   4.0518   1.4983 -0.1862669E-01 2.066139 
1 1 1  -22   11   46 o   8.5657   0.7371   80.375   12.481   65.703   17.154   96.879   18.194   7.6803   1.1167   9.4511   0.9625 -1.770815 1.474291 
1 1 1  -22   12    1 o   19.361   0.5179  376.223   20.046  381.023   28.131  371.270   28.574   19.487   0.7218   19.234   0.7428 0.2529259 1.035706 
1 1 1  -22   12    2 o   3.7390   0.9569   8.7536   10.076  -2.7061   14.082   20.773   14.422   2.9285   1.2772   4.5495   1.4253 -1.620970 1.913832 
1 1 1  -22   12    3 o   10.800   0.6080  117.142   13.114  108.742   18.330  125.950   18.770   10.402   0.8810   11.198   0.8381 -0.7954683 1.215978 
1 1 1  -22   12    4 o   19.039   0.5162  364.666   19.569  405.391   27.726  324.242   27.623   20.104   0.6896   17.973   0.7685 2.130896 1.032484 
1 1 1  -22   12    5 o   19.175   0.5320  368.999   20.302  369.112   30.233  368.906   27.400   19.175   0.7884   19.176   0.7144 -0.1384735E-02 1.063919 
1 1 1  -22   12    6 o   7.7098   0.8178   57.847   12.386   73.040   19.845   48.152   15.852   8.5094   1.1661   6.9102   1.1470 1.599264 1.635656 
1 1 1  -22   12    7 o   18.264   0.5258  337.144   19.047  311.722   28.131  358.665   25.883   17.619   0.7983   18.910   0.6844 -1.290474 1.051512 
1 1 1  -22   12    8 o   35.301   0.6943  1265.38   45.788  1222.01   79.978  1286.52   55.845   34.806   1.1489   35.796   0.7800 -0.9904060 1.388697 
1 1 1  -22   12    9 o   44.456   0.7547  1967.41   63.423  2064.75  110.490  1919.58   77.455   45.214   1.2219   43.698   0.8862 1.515617 1.509435 
1 1 1  -22   12   10 o   26.559   0.6244  720.591   31.096  675.065   53.477  743.849   38.222   25.889   1.0328   27.228   0.7019 -1.339306 1.248729 
1 1 1  -22   12   11 o   21.326   0.5936  452.755   23.914  469.567   41.608  444.462   29.222   21.603   0.9630   21.048   0.6942 0.5542889 1.187127 
1 1 1  -22   12   12 f   34.480   0.6805  1220.32   43.747  1127.19   75.754  1266.91   53.585   33.433   1.1329   35.527   0.7541 -2.094460 1.360977 
1 1 1  -22   12   13 o   43.078   0.7404  1869.00   60.131  1869.71  104.125  1868.65   73.654   43.032   1.2099   43.124   0.8540 -0.9197235E-01 1.480898 
1 1 1  -22   12   14 o   27.581   0.6209  774.344   32.099  736.787   55.496  793.224   39.349   27.045   1.0260   28.117   0.6997 -1.071257 1.241891 
1 1 1  -22   12   15 o   38.178   0.5616  1465.07   42.856  1514.41   60.468  1415.27   60.748   38.827   0.7787   37.528   0.8094 1.299206 1.123132 
1 1 1  -22   12   16 o   42.856   0.5955  1847.03   51.036  1831.75   71.867  1862.57   72.490   42.677   0.8420   43.035   0.8422 -0.3575096 1.190904 
1 1 1  -22   12   17 o   33.158   0.5246  1104.48   34.786  1098.24   48.944  1110.85   49.449   33.064   0.7402   33.252   0.7435 -0.1885376 1.049137 
1 1 1  -22   12   18 o   17.314   0.4784  300.857   16.551  318.457   23.607  283.843   23.211   17.814   0.6626   16.815   0.6902 0.9984818 0.9567552 
1 1 1  -22   12   19 o   12.529   0.5021  157.619   12.578  155.823   17.956  159.349   17.623   12.458   0.7207   12.599   0.6994 -0.1416216 1.004232 
1 1 1  -22   12   20 o   28.027   0.4860  789.460   27.219  821.667   38.278  756.515   38.714   28.609   0.6690   27.445   0.7053 1.163593 0.9720936 
1 1 1  -22   12   21 o   11.786   0.5043  139.939   11.815  121.192   16.571  159.327   16.851   10.978   0.7547   12.594   0.6690 -1.616791 1.008561 
1 1 1  -22   12   22 o   26.119   0.4789  685.426   25.013  697.267   35.413  673.637   35.336   26.345   0.6721   25.893   0.6823 0.4520874 0.9577470 
1 1 1  -22   12   23 o   27.559   0.4862  763.381   26.798  770.596   37.742  756.045   38.056   27.692   0.6815   27.427   0.6938 0.2651405 0.9724763 
1 1 1  -22   12   24 o   33.127   0.5168  1104.70   34.208  1155.17   48.215  1053.55   48.541   33.894   0.7113   32.359   0.7500 1.535175 1.033654 
1 1 1  -22   12   25 o   9.4050   0.5952   88.607   11.154   95.499   16.673   83.025   15.006   9.7327   0.8565   9.0773   0.8266 0.6553488 1.190314 
1 1 1  -22   12   26 o   25.445   0.5848  648.142   28.103  665.913   48.812  639.330   34.372   25.673   0.9507   25.218   0.6815 0.4548435 1.169686 
1 1 1  -22   12   27 o   21.850   0.5758  464.765   23.648  528.893   42.391  435.793   28.493   22.883   0.9263   20.818   0.6843 2.064112 1.151641 
1 1 1  -22   12   28 f   29.871   0.5973  875.303   34.009  982.331   59.044  822.164   41.604   31.165   0.9473   28.577   0.7279 2.587599 1.194661 
1 1 1  -22   12   29 o   18.520   0.5936  340.453   20.423  361.700   36.885  331.059   24.525   18.899   0.9758   18.140   0.6760 0.7592258 1.187103 
1 1 1  -22   12   30 o   20.042   0.7005  405.374   27.988  454.192   41.026  362.877   38.278   21.172   0.9689   18.913   1.0120 2.258821 1.401002 
1 1 1  -22   12   31 o   11.488   0.6607  134.101   14.689  135.113   18.609  132.428   23.925   11.566   0.8045   11.411   1.0484 0.1551180 1.321462 
1 1 1  -22   12   32 o   10.962   0.6880  122.266   14.681  123.052   18.766  121.027   23.570   11.028   0.8509   10.897   1.0815 0.1303883 1.376067 
1 1 1  -22   12   33 o   20.660   0.5924  433.284   23.354  435.909   29.040  428.478   39.295   20.788   0.6985   20.532   0.9569 0.2558670 1.184735 
1 1 1  -22   12   34 o   8.9002   0.7026   81.148   12.421   84.513   16.848   77.141   18.385   9.1150   0.9242   8.6854   1.0584 0.4295263 1.405112 
1 1 1  -22   12   35 o   12.413   0.5696  155.765   14.107  146.489   19.170  166.722   20.835   12.014   0.7978   12.813   0.8131 -0.7991886 1.139124 
1 1 1  -22   12   36 o   17.639   0.5017  314.291   17.670  291.786   24.330  339.412   25.706   16.970   0.7169   18.308   0.7020 -1.337521 1.003365 
1 1 1  -22   12   37 o   10.780   0.7331  119.410   14.678  118.621   17.732  121.126   26.162   10.785   0.8221   10.775   1.2141 0.9912491E-02 1.466205 
1 1 1  -22   12   38 o   11.943   0.6941  152.320   15.126  161.400   18.365  133.169   26.670   12.597   0.7290   11.288   1.1813 1.308289 1.388117 
1 1 1  -22   12   39 o   3.0072   0.9520  -4.0227   10.349  -4.9812   12.021  -1.2780   20.341   2.5199   1.1345   3.4946   1.5292 -0.9747109 1.904081 
1 1 1  -22   12   40 o   2.4003   0.8138 -15.5255   9.9955 -11.4246   11.587 -27.4526   19.761   2.1890   1.0300   2.6117   1.2602 -0.4226871 1.627598 
1 1 1  -22   12   41 o   17.435   0.5934  299.353   19.387  273.846   23.220  358.053   35.225   16.349   0.7101   18.520   0.9510 -2.170843 1.186863 
1 1 1  -22   12   42 o   3.9339   1.0620   13.689   11.715   19.345   17.282   8.8799   15.935   4.2983   1.5590   3.5696   1.4425 0.7286830 2.123983 
1 1 1  -22   12   43 o   3.3590   0.9941   5.5410   11.225   2.9992   16.662   7.6531   15.189   3.2899   1.4118   3.4280   1.3998 -0.1381283 1.988108 
1 1 1  -22   12   44 o   5.1734   1.1542   27.279   13.328   53.310   23.442   14.847   16.201   6.4640   1.7641   3.8828   1.4888 2.581208 2.308358 
1 1 1  -22   12   45 o   4.7507   0.9616   24.833   10.997   7.1168   15.036   45.208   16.125   3.3169   1.3774   6.1845   1.3422 -2.867528 1.923186 
1 1 1  -22   13    1 o   8.1778   0.7913   67.701   12.850   64.992   19.130   69.929   17.346   8.0235   1.1921   8.3320   1.0409 -0.3085766 1.582604 
1 1 1  -22   13    2 o   15.023   0.5644  228.143   16.830  210.777   24.751  243.077   22.953   14.483   0.8545   15.562   0.7374 -1.079858 1.128723 
1 1 1  -22   13    3 o   27.657   0.6408  764.781   33.617  782.793   57.828  755.588   41.315   27.878   1.0372   27.436   0.7529 0.4419651 1.281663 
1 1 1  -22   13    4 o   20.344   0.6514  421.361   24.372  403.057   43.695  429.628   29.364   19.996   1.0926   20.692   0.7095 -0.6964016 1.302772 
1 1 1  -22   13    5 o   23.125   0.6545  549.220   27.725  508.917   49.620  567.514   33.431   22.467   1.1043   23.783   0.7028 -1.315958 1.308968 
1 1 1  -22   13    6 o   46.634   0.7911  2199.85   69.437  2172.79  120.225  2213.40   85.058   46.352   1.2969   46.917   0.9065 -0.5656281 1.582268 
1 1 1  -22   13    7 o   27.911   0.6362  769.735   33.271  821.675   59.225  745.784   40.217   28.562   1.0368   27.259   0.7377 1.302773 1.272416 
1 1 1  -22   13    8 f   31.345   0.6534  981.750   38.495  1006.58   67.470  969.765   46.873   31.607   1.0673   31.082   0.7540 0.5249195 1.306783 
1 1 1  -22   13    9 o   8.3989   0.9700   70.603   13.583   76.655   27.935   68.729   15.544   8.5314   1.6969   8.2663   0.9402 0.2651110 1.939932 
1 1 1  -22   13   10 o   39.028   0.7119  1546.80   52.143  1493.61   90.274  1573.43   63.876   38.473   1.1732   39.582   0.8069 -1.108391 1.423894 
1 1 1  -22   13   11 o   17.451   0.4977  304.710   17.341  329.694   25.222  282.313   23.880   18.128   0.6957   16.774   0.7118 1.354399 0.9953154 
1 1 1  -22   13   12 o   2.9998   0.9007  -0.2197   9.2787   3.4625   14.613  -2.7075   12.011   3.3154   1.3656   2.6843   1.1748 0.6310906 1.801407 
1 1 1  -22   13   13 o   17.790   0.4912  318.247   17.442  298.243   24.873  337.600   24.464   17.236   0.7215   18.344   0.6668 -1.107214 0.9824805 
1 1 1  -22   13   14 o   12.012   0.5572  145.951   13.295  129.069   19.087  161.861   18.529   11.329   0.8424   12.696   0.7297 -1.366645 1.114487 
1 1 1  -22   13   15 o   30.381   0.5138  927.630   31.191  970.360   44.067  884.731   44.154   31.085   0.7088   29.676   0.7439 1.409529 1.027544 
1 1 1  -22   13   16 o   12.033   0.5399  145.488   12.987  139.704   18.250  151.423   18.486   11.790   0.7740   12.276   0.7529 -0.4861965 1.079771 
1 1 1  -22   13   17 o   20.605   0.4762  426.100   19.621  432.386   27.701  419.772   27.796   20.758   0.6673   20.451   0.6796 0.3063507 0.9523873 
1 1 1  -22   13   18 o   21.889   0.4757  480.775   20.825  476.624   29.207  485.067   29.700   21.793   0.6701   21.985   0.6755 -0.1915512 0.9514754 
1 1 1  -22   13   19 o   17.769   0.4631  316.972   16.458  316.928   23.269  317.016   23.282   17.768   0.6548   17.770   0.6551 -0.2449036E-02 0.9262202 
1 1 1  -22   13   20 o   18.672   0.4632  350.080   17.288  334.630   24.259  366.024   24.645   18.252   0.6645   19.092   0.6454 -0.8393955 0.9263847 
1 1 1  -22   13   21 o   8.2852   0.6252   69.398   10.225   55.682   14.205   84.146   14.730   7.4275   0.9562   9.1429   0.8055 -1.715420 1.250318 
1 1 1  -22   13   22 o   36.823   0.5452  1365.17   40.125  1415.05   56.595  1314.75   56.897   37.504   0.7545   36.141   0.7872 1.363159 1.090371 
1 1 1  -22   13   23 o   9.3952   0.5973   88.656   11.204   94.560   16.432   83.526   15.315   9.6862   0.8482   9.1041   0.8411 0.5820541 1.194560 
1 1 1  -22   13   24 o   13.840   0.5040  192.312   13.895  217.195   20.101  169.538   19.230   14.699   0.6837   12.981   0.7407 1.718233 1.008019 
1 1 1  -22   13   25 o   11.796   0.5490  140.184   12.752  174.454   18.550  109.483   17.558   13.171   0.7042   10.421   0.8424 2.749587 1.097972 
1 1 1  -22   13   26 o   8.8755   0.8219   80.743   12.716   78.504   24.931   81.530   14.783   8.7570   1.4235   8.9939   0.8218 -0.2368813 1.643711 
1 1 1  -22   13   27 o   25.500   0.5758  637.347   27.964  714.933   48.636  599.032   34.179   26.600   0.9142   24.401   0.7004 2.199286 1.151654 
1 1 1  -22   13   28 o   2.6161   0.8734 -12.4803   10.281 -30.0347   22.242  -7.7107   11.594   2.8544   1.3668   2.3778   1.0876 0.4766941 1.746738 
1 1 1  -22   13   29 o   8.6753   0.8537   73.971   12.907   82.610   26.171   71.194   14.836   8.9580   1.4608   8.3925   0.8839 0.5654516 1.707375 
1 1 1  -22   13   30 o   23.166   0.6084  525.622   26.177  498.540   31.270  589.050   47.855   22.244   0.7029   24.088   0.9933 -1.844715 1.216852 
1 1 1  -22   13   31 o   7.6967   1.0874   66.826   14.278   71.392   16.588   53.767   28.052   8.3837   0.9893   7.0097   1.9367 1.374067 2.174730 
1 1 1  -22   13   32 o   14.243   0.7345  209.019   18.363  211.681   21.448  201.709   35.537   14.480   0.7406   14.007   1.2686 0.4731779 1.468941 
1 1 1  -22   13   33 o   16.039   0.7239  259.836   23.220  259.836   23.220   0.0000   0.0000   16.039   0.7239  ?   ?       ?      ? 
1 1 1  -22   13   34 o   5.5306   1.0108   35.943   12.274   47.263   14.904   12.086   21.637   6.7831   1.0986   4.2782   1.6971 2.504906 2.021633 
1 1 1  -22   13   35 o   4.6785   1.0441   24.137   11.520   31.367   13.690   6.5975   21.321   5.3876   1.2880   3.9693   1.6436 1.418266 2.088117 
1 1 1  -22   13   36 o   10.427   0.7291  108.434   14.137  102.805   16.916  121.469   25.743   10.042   0.8423   10.812   1.1904 -0.7707453 1.458279 
1 1 1  -22   13   37 o   3.3468   0.9865  -8.6244   11.323 -21.5194   13.686   19.353   20.160   2.1400   1.0365   4.5536   1.6788 -2.413640 1.973048 
1 1 1  -22   13   38 o   12.614   0.6324  149.085   14.817  127.606   17.476  203.988   27.941   11.181   0.7816   14.048   0.9945 -2.867192 1.264858 
1 1 1  -22   13   39 o   7.9774   0.8572   56.756   12.245   36.976   14.406  108.267   23.248   5.8016   1.2762   10.153   1.1449 -4.351456 1.714474 
1 1 1  -22   13   40 o   10.003   0.7327   99.125   13.514   90.849   15.975  119.956   25.344   9.3824   0.8513   10.624   1.1928 -1.241178 1.465441 
1 1 1  -22   13   41 o   11.383   0.6878  127.001   14.607  112.157   17.352  163.094   27.057   10.394   0.8347   12.372   1.0935 -1.978044 1.375696 
1 1 1  -22   13   42 o   12.102   0.6718  157.331   15.823  137.122   24.298  172.212   20.851   11.330   1.0723   12.875   0.8097 -1.545092 1.343696 
1 1 1  -22   13   43 o   10.583   0.7585  114.282   15.537  148.759   26.364   95.935   19.232   11.699   1.1268   9.4660   1.0158 2.232913 1.517085 
1 1 1  -22   13   44 o   5.9148   1.1146   44.331   13.365   37.617   22.208   48.143   16.735   5.4158   1.7759   6.4138   1.3475 -0.9979949 2.229269 
1 1 1  -22   13   45 o   10.539   0.6473  121.424   13.272  149.499   18.605   92.333   18.939   11.902   0.7816   9.1761   1.0320 2.725576 1.294561 
1 1 1  -22   14    1 o   18.857   0.6444  363.530   22.670  340.575   39.370  374.916   27.729   18.385   1.0707   19.330   0.7173 -0.9448967 1.288763 
1 1 1  -22   14    2 o   9.9333   0.8163  103.583   14.972   88.342   25.762  111.356   18.397   9.3406   1.3790   10.526   0.8739 -1.185430 1.632597 
1 1 1  -22   14    3 o   11.269   0.8382  146.970   16.127   85.947   27.643  178.458   19.857   9.2027   1.5019   13.335   0.7446 -4.131832 1.676305 
1 1 1  -22   14    4 o   28.739   0.6608  837.452   35.400  811.620   62.142  849.861   43.071   28.377   1.0949   29.100   0.7401 -0.7228203 1.321579 
1 1 1  -22   14    5 o   13.137   0.7028  169.704   16.976  183.896   31.395  163.840   20.181   13.501   1.1627   12.774   0.7900 0.7270479 1.405675 
1 1 1  -22   14    6 o   17.281   0.5290  298.603   18.247  318.126   26.876  281.909   24.853   17.802   0.7548   16.760   0.7415 1.042866 1.058085 
1 1 1  -22   14    7 o   16.461   0.5271  271.186   17.292  280.882   25.726  263.196   23.355   16.726   0.7690   16.195   0.7210 0.5313091 1.054176 
1 1 1  -22   14    8 o   9.1610   0.6794   83.590   12.356   91.369   18.926   77.812   16.311   9.5267   0.9933   8.7954   0.9272 0.7313795 1.358845 
1 1 1  -22   14    9 o   20.590   0.4981  425.090   20.504  436.811   29.530  414.178   28.491   20.863   0.7077   20.316   0.7012 0.5470486 0.9962403 
1 1 1  -22   14   10 o   7.6988   0.7034   60.788   10.623   49.224   15.446   71.168   14.633   6.9847   1.1057   8.4128   0.8697 -1.428080 1.406764 
1 1 1  -22   14   11 o   28.519   0.5106  816.560   29.120  830.098   41.323  803.206   41.042   28.755   0.7186   28.284   0.7255 0.4706993 1.021140 
1 1 1  -22   14   12 o   10.893   0.5746  119.432   12.479  117.438   18.304  121.163   17.058   10.806   0.8470   10.981   0.7767 -0.1750784 1.149189 
1 1 1  -22   14   13 o   27.014   0.5006  732.630   27.042  750.518   38.557  715.314   37.936   27.339   0.7052   26.689   0.7107 0.6497478 1.001184 
1 1 1  -22   14   14 o   30.551   0.5137  937.653   31.382  951.367   44.225  923.743   44.539   30.778   0.7185   30.325   0.7344 0.4530563 1.027367 
1 1 1  -22   14   15 o   57.961   0.7249  3387.41   84.033  3342.83  118.439  3432.60  119.245   57.576   1.0286   58.347   1.0219 -0.7710800 1.449879 
1 1 1  -22   14   16 o   14.550   0.5093  212.482   14.817  220.291   21.139  204.939   20.774   14.813   0.7135   14.286   0.7270 0.5265474 1.018686 
1 1 1  -22   14   17 o   35.473   0.5391  1264.48   38.245  1265.86   53.718  1263.07   54.464   35.493   0.7567   35.452   0.7681 0.4183578E-01 1.078275 
1 1 1  -22   14   18 o   17.033   0.4812  291.523   16.386  282.581   23.241  300.360   23.105   16.771   0.6929   17.294   0.6680 -0.5223560 0.9624584 
1 1 1  -22   14   19 f   9.4009   0.5713   89.253   10.692   92.614   14.609   85.376   15.690   9.5956   0.7612   9.2062   0.8521 0.3893385 1.142627 
1 1 1  -22   14   20 o   31.773   0.5091  1015.40   32.332  1038.98   45.365  991.049   46.092   32.151   0.7055   31.394   0.7341 0.7569561 1.018140 
1 1 1  -22   14   21 o   17.559   0.4644  310.221   16.275  331.698   22.962  288.537   23.072   18.174   0.6317   16.944   0.6808 1.229406 0.9287562 
1 1 1  -22   14   22 o   13.044   0.5088  171.213   13.257  169.282   19.198  172.973   18.328   12.972   0.7400   13.117   0.6986 -0.1449232 1.017675 
1 1 1  -22   14   23 o   21.641   0.4680  470.716   20.237  444.233   28.462  497.793   28.780   21.023   0.6769   22.260   0.6465 -1.236275 0.9360083 
1 1 1  -22   14   24 o   27.201   0.4868  744.522   26.454  781.045   37.314  707.615   37.510   27.876   0.6693   26.525   0.7071 1.350544 0.9735825 
1 1 1  -22   14   25 o   21.862   0.5600  461.602   23.388  548.040   40.794  419.281   28.545   23.306   0.8752   20.418   0.6990 2.887993 1.120072 
1 1 1  -22   14   26 o   30.770   0.5971  920.741   35.259  1076.32   60.683  841.443   43.323   32.633   0.9298   28.907   0.7494 3.725677 1.194167 
1 1 1  -22   14   27 o   9.8836   0.7886   97.789   14.728  103.899   25.726   94.811   17.962   10.085   1.2755   9.6821   0.9276 0.4029627 1.577111 
1 1 1  -22   14   28 o   21.072   0.6021  448.383   23.971  448.540   41.316  448.303   29.431   21.041   0.9818   21.103   0.6973 -0.6251335E-01 1.204238 
1 1 1  -22   14   29 o   9.7023   1.4228   97.029   27.609   97.029   27.609   0.0000   0.0000   9.7023   1.4228  ?   ?       ?      ? 
1 1 1  -22   14   30 o   13.990   0.7223  197.336   20.210  197.336   20.210   0.0000   0.0000   13.990   0.7223  ?   ?       ?      ? 
1 1 1  -22   14   31 o   9.2824   0.9556   87.514   17.741   87.514   17.741   0.0000   0.0000   9.2824   0.9556  ?   ?       ?      ? 
1 1 1  -22   14   32 o   20.893   0.6941  440.424   29.004  440.424   29.004   0.0000   0.0000   20.893   0.6941  ?   ?       ?      ? 
1 1 1  -22   14   33 o   7.8562   0.8650   61.639   13.289   54.378   16.782   73.847   21.759   7.2698   1.1542   8.4427   1.2887 -1.172874 1.729977 
1 1 1  -22   14   34 o   13.988   0.6601  205.488   16.857  214.818   20.371  185.213   30.027   14.570   0.6990   13.406   1.1199 1.164009 1.320158 
1 1 1  -22   14   35 o   25.796   0.4992  673.591   25.742  655.782   35.682  692.921   37.174   25.443   0.7012   26.149   0.7108 -0.7059155 0.9984688 
1 1 1  -22   14   36 o   3.8843   1.0130   11.809   10.534   5.5551   13.854   20.380   16.219   3.2988   1.3408   4.4697   1.5188 -1.170930 2.025930 
1 1 1  -22   14   37 o   8.7120   0.7055   78.091   12.240   75.399   16.450   81.431   18.321   8.5543   0.9615   8.8698   1.0328 -0.3154869 1.411058 
1 1 1  -22   14   38 o   15.215   0.5162  235.227   15.637  228.300   21.001  243.845   23.424   14.975   0.7012   15.454   0.7579 -0.4784851 1.032476 
1 1 1  -22   14   39 o   9.6941   0.8583  108.432   13.682  118.146   16.163   83.873   25.699   10.744   0.7522   8.6446   1.5430 2.099030 1.716606 
1 1 1  -22   14   40 o   10.919   0.7211  128.304   14.324  133.023   17.261  117.865   25.672   11.370   0.7591   10.468   1.2263 0.9022083 1.442184 
1 1 1  -22   14   41 o   6.4303   0.9804   43.128   11.477   36.017   13.657   60.224   21.175   5.6633   1.2401   7.1973   1.5188 -1.534007 1.960757 
1 1 1  -22   14   42 o   9.5187   0.7303   97.123   13.720   93.895   20.914   99.563   18.180   9.3253   1.1213   9.7120   0.9359 -0.3867340 1.460606 
1 1 1  -22   14   43 o   3.9661   1.1235   11.235   12.848   24.890   22.837   4.9118   15.540   4.6698   1.7731   3.2624   1.3804 1.407320 2.247057 
1 1 1  -22   14   44 o   10.869   0.7532  128.756   15.533  131.610   26.463  127.256   19.187   10.808   1.2242   10.931   0.8777 -0.1225376 1.506314 
1 1 1  -22   15    1 o   16.219   0.5463  263.622   17.685  273.709   26.001  254.937   24.126   16.505   0.7876   15.932   0.7572 0.5732193 1.092547 
1 1 1  -22   15    2 o   38.119   0.5894  1460.80   44.915  1517.38   63.737  1404.98   63.305   38.856   0.8202   37.383   0.8467 1.472942 1.178825 
1 1 1  -22   15    3 o   18.423   0.5093  340.681   18.741  317.244   26.260  365.010   26.755   17.775   0.7387   19.070   0.7015 -1.295052 1.018671 
1 1 1  -22   15    4 o   28.102   0.5242  792.949   29.461  797.020   41.680  788.885   41.648   28.174   0.7397   28.029   0.7429 0.1446514 1.048372 
1 1 1  -22   15    5 o   26.355   0.5184  697.423   27.321  695.466   38.862  699.336   38.418   26.318   0.7383   26.393   0.7278 -0.7465935E-01 1.036732 
1 1 1  -22   15    6 o   15.808   0.5355  250.495   16.851  255.758   25.188  246.230   22.673   15.955   0.7894   15.661   0.7239 0.2941484 1.071030 
1 1 1  -22   15    7 o   34.775   0.5523  1215.11   38.410  1228.39   54.177  1201.69   54.463   34.967   0.7747   34.583   0.7874 0.3848305 1.104621 
1 1 1  -22   15    8 o   28.744   0.5183  829.645   29.788  858.217   42.387  801.766   41.871   29.235   0.7250   28.254   0.7410 0.9804649 1.036623 
1 1 1  -22   15    9 o   32.399   0.5326  1054.52   34.510  1068.01   48.955  1041.20   48.654   32.605   0.7507   32.193   0.7557 0.4127769 1.065186 
1 1 1  -22   15   10 o   12.334   0.5421  152.773   13.324  171.303   19.186  135.511   18.518   13.059   0.7346   11.610   0.7975 1.448756 1.084253 
1 1 1  -22   15   11 o   15.517   0.4942  241.806   15.333  238.173   21.805  245.361   21.566   15.400   0.7079   15.633   0.6898 -0.2323284 0.9884168 
1 1 1  -22   15   12 o   39.727   0.5759  1586.87   45.756  1588.10   64.430  1585.62   64.991   39.743   0.8106   39.710   0.8183 0.3316498E-01 1.151815 
1 1 1  -22   15   13 o   28.524   0.5030  816.858   28.694  822.086   40.579  811.629   40.580   28.616   0.7090   28.432   0.7136 0.1833096 1.005980 
1 1 1  -22   15   14 o   10.122   0.5856  101.919   11.779  119.532   17.628   87.709   15.833   10.905   0.8082   9.3393   0.8477 1.566153 1.171219 
1 1 1  -22   15   15 o   22.941   0.4803  528.304   22.035  523.021   31.069  533.651   31.256   22.826   0.6806   23.057   0.6778 -0.2311592 0.9605193 
1 1 1  -22   15   16 o   11.894   0.5377  142.251   12.788  139.609   18.122  144.871   18.048   11.783   0.7690   12.005   0.7517 -0.2214880 1.075363 
1 1 1  -22   15   17 o   10.423   0.5830  109.585   12.075   94.275   16.890  125.590   17.269   9.6725   0.8731   11.173   0.7728 -1.500648 1.165989 
1 1 1  -22   15   18 o   5.0433   0.9241   26.764   9.5846   34.241   13.611   19.409   13.499   5.7016   1.2297   4.3850   1.3798 1.316541 1.848297 
1 1 1  -22   15   19 o   16.390   0.4744  270.314   15.522  278.165   21.500  261.767   22.433   16.642   0.6460   16.139   0.6950 0.5035019 0.9488581 
1 1 1  -22   15   20 o   7.5924   0.6555   58.772   9.8404   67.216   13.704   49.784   14.139   8.1675   0.8390   7.0174   1.0074 1.150146 1.311005 
1 1 1  -22   15   21 o   24.567   0.5965  606.341   26.941  603.387   32.251  613.165   49.013   24.506   0.6580   24.628   0.9951 -0.1227283 1.192948 
1 1 1  -22   15   22 o   17.137   0.6146  304.384   19.360  318.462   23.497  274.623   34.165   17.802   0.6600   16.473   1.0370 1.329309 1.229194 
1 1 1  -22   15   23 o   13.188   0.5383  174.535   14.170  160.291   19.478  190.544   20.650   12.618   0.7719   13.759   0.7504 -1.141818 1.076528 
1 1 1  -22   15   24 o   17.719   0.4907  316.142   17.348  322.090   23.844  309.455   25.286   17.900   0.6660   17.538   0.7209 0.3624039 0.9814626 
1 1 1  -22   15   25 o   24.059   0.5913  588.752   27.048  567.948   45.585  600.057   33.602   23.695   0.9619   24.424   0.6879 -0.7289295 1.182580 
1 1 1  -22   15   26 o   19.041   0.6676  366.923   25.353  365.935   37.245  367.776   34.609   19.009   0.9797   19.074   0.9072 -0.6480789E-01 1.335223 
1 1 1  -22   15   27 o   20.066   0.6748  407.782   27.044  404.950   39.196  410.355   37.361   19.993   0.9803   20.139   0.9276 -0.1465950 1.349551 
1 1 1  -22   15   28 o   18.472   0.6787  345.411   25.050  367.117   36.190  325.447   34.708   19.031   0.9508   17.914   0.9688 1.117182 1.357416 
1 1 1  -22   15   29 o   14.666   0.7209  216.854   21.145  216.854   21.145   0.0000   0.0000   14.666   0.7209  ?   ?       ?      ? 
1 1 1  -22   15   30 o   15.426   0.7215  240.055   22.258  240.055   22.258   0.0000   0.0000   15.426   0.7215  ?   ?       ?      ? 
1 1 1  -22   15   31 o   17.410   0.6430  303.756   20.473  298.070   24.338  317.518   37.863   17.186   0.7081   17.634   1.0736 -0.4477062 1.286080 
1 1 1  -22   15   32 o   6.7657   1.1106   52.485   13.562   56.778   15.682   39.751   27.006   7.4490   1.0527   6.0824   1.9558 1.366507 2.221101 
1 1 1  -22   15   33 o   12.660   0.5790  164.065   14.546  181.149   20.151  145.479   21.018   13.369   0.7536   11.952   0.8793 1.417143 1.158071 
1 1 1  -22   15   34 o   12.125   0.5712  149.302   13.806  147.185   18.716  151.830   20.449   12.038   0.7773   12.212   0.8373 -0.1734781 1.142471 
1 1 1  -22   15   35 o   11.552   0.5911  135.741   13.576  132.132   18.127  140.352   20.488   11.389   0.7958   11.716   0.8744 -0.3266869 1.182288 
1 1 1  -22   15   36 o   3.8698   0.9921   13.307   10.335   19.618   13.615   4.7252   15.876   4.3202   1.3886   3.4194   1.4173 0.9008040 1.984165 
1 1 1  -22   15   37 o   10.411   0.6226  112.698   12.730  120.117   16.867  102.878   19.406   10.844   0.7777   9.9773   0.9725 0.8670540 1.245209 
1 1 1  -22   15   38 o   26.878   0.5023  735.762   26.977  696.861   37.355  778.162   38.999   26.133   0.7147   27.622   0.7059 -1.489145 1.004567 
1 1 1  -22   15   39 o   13.041   0.6492  169.511   15.587  158.974   18.469  195.591   29.056   12.451   0.7417   13.631   1.0658 -1.180506 1.298449 
1 1 1  -22   15   40 o   15.543   0.6441  257.586   18.048  264.655   21.545  240.956   33.043   16.066   0.6705   15.019   1.1000 1.046786 1.288281 
1 1 1  -22   15   41 o   3.0668   0.9573   0.1679   10.396   1.3664   12.078  -3.2577   20.419   2.8091   1.2036   3.3244   1.4891 -0.5152361 1.914699 
1 1 1  -22   15   42 o   4.4741   1.1228   21.281   11.878   18.014   14.311   28.516   21.297   4.0566   1.4246   4.8916   1.7358 -0.8349814 2.245533 
1 1 1  -22   15   43 o   8.7123   0.9356   89.152   14.648   79.408   24.900   94.310   18.115   8.0530   1.6024   9.3716   0.9665 -1.318527 1.871283 
1 1 1  -22   15   44 o   4.9929   1.1808   28.256   13.303   46.844   23.601   19.601   16.105   5.8626   1.8212   4.1231   1.5035 1.739546 2.361602 
1 1 1  -22   16    1 o   4.5510   1.0190   18.606   10.878   31.485   16.579   8.8709   14.415   5.4697   1.4797   3.6324   1.4013 1.837298 2.037982 
1 1 1  -22   16    2 o   34.959   0.5694  1228.54   39.804  1268.11   56.726  1190.15   55.867   35.515   0.7986   34.403   0.8119 1.112137 1.138874 
1 1 1  -22   16    3 o   20.186   0.5041  409.147   20.349  403.977   28.564  414.473   28.995   20.056   0.7121   20.315   0.7136 -0.2586803 1.008145 
1 1 1  -22   16    4 o   26.036   0.5161  680.964   26.871  672.983   38.024  688.926   37.979   25.883   0.7345   26.189   0.7251 -0.3063107 1.032133 
1 1 1  -22   16    5 o   15.518   0.5334  242.798   16.473  232.351   24.217  251.796   22.473   15.202   0.7965   15.835   0.7096 -0.6320295 1.066734 
1 1 1  -22   16    6 f   24.542   0.5062  604.930   24.845  596.587   35.077  613.330   35.194   24.372   0.7196   24.713   0.7121 -0.3407574 1.012369 
1 1 1  -22   16    7 o   16.804   0.5034  283.504   16.915  287.745   24.189  279.444   23.664   16.927   0.7145   16.681   0.7093 0.2454262 1.006776 
1 1 1  -22   16    8 o   18.606   0.5050  347.267   18.767  373.817   26.991  322.419   26.111   19.295   0.6994   17.917   0.7287 1.378607 1.010032 
1 1 1  -22   16    9 f   21.855   0.4916  479.158   21.473  505.364   30.781  454.312   29.971   22.438   0.6859   21.272   0.7045 1.165716 0.9832351 
1 1 1  -22   16   10 o   9.2769   0.6232   86.600   11.534   86.350   16.914   86.817   15.769   9.2624   0.9130   9.2915   0.8486 -0.2908134E-01 1.246476 
1 1 1  -22   16   11 o   18.924   0.4833  359.950   18.255  333.766   25.851  385.993   25.781   18.234   0.7089   19.614   0.6572 -1.380112 0.9666531 
1 1 1  -22   16   12 o   18.493   0.4809  343.253   17.785  347.733   25.171  338.787   25.132   18.614   0.6761   18.372   0.6840 0.2417564 0.9617538 
1 1 1  -22   16   13 o   20.400   0.4755  417.878   19.399  424.038   27.326  411.618   27.544   20.553   0.6648   20.248   0.6802 0.3050251 0.9510893 
1 1 1  -22   16   14 o   16.830   0.4750  284.453   15.987  284.064   22.445  284.855   22.777   16.819   0.6673   16.841   0.6762 -0.2243805E-01 0.9500210 
1 1 1  -22   16   15 o   11.153   0.5629  125.801   12.489  113.667   17.934  137.228   17.403   10.623   0.8441   11.682   0.7449 -1.058401 1.125738 
1 1 1  -22   16   16 o   15.560   0.4970  244.174   15.384  214.796   21.739  273.648   21.774   14.615   0.7437   16.506   0.6596 -1.890944 0.9940725 
1 1 1  -22   16   17 o   8.7083   0.6293   76.459   10.958   78.640   15.542   74.303   15.453   8.8326   0.8798   8.5840   0.9001 0.2486010 1.258683 
1 1 1  -22   16   18 o   21.139   0.4746  448.941   20.053  428.536   28.140  469.995   28.584   20.650   0.6814   21.629   0.6608 -0.9790287 0.9491498 
1 1 1  -22   16   19 o   15.658   0.4912  245.443   15.332  234.547   20.698  258.692   22.823   15.277   0.6774   16.040   0.7115 -0.7629461 0.9824100 
1 1 1  -22   16   20 o   32.956   0.5192  1091.00   34.194  1040.47   47.384  1145.91   49.395   32.160   0.7367   33.751   0.7318 -1.591537 1.038354 
1 1 1  -22   16   21 o   17.261   0.4823  298.568   16.619  283.750   22.702  315.681   24.397   16.802   0.6756   17.720   0.6884 -0.9184017 0.9645188 
1 1 1  -22   16   22 o   5.1866   1.0272   27.219   10.963   22.079   14.089   35.106   17.453   4.6275   1.4015   5.7457   1.5020 -1.118208 2.054319 
1 1 1  -22   16   23 o   8.6370   0.7543   73.618   12.581   68.444   15.629   83.145   21.206   8.2291   0.9496   9.0448   1.1723 -0.8157129 1.508670 
1 1 1  -22   16   24 o   15.828   0.6901  254.162   21.769  245.114   31.796  262.145   29.866   15.553   1.0222   16.103   0.9273 -0.5499725 1.380161 
1 1 1  -22   16   25 o   12.027   0.7903  150.589   18.532  123.261   27.683  172.779   24.946   10.987   1.2598   13.066   0.9546 -2.078574 1.580624 
1 1 1  -22   16   26 o   4.0058   1.1213   1.5239   14.270   24.145   22.566 -13.5490   18.420   5.0747   1.7883   2.9369   1.3534 2.137851 2.242679 
1 1 1  -22   16   27 o   17.277   0.6910  304.608   23.724  279.602   34.562  326.887   32.623   16.585   1.0419   17.968   0.9078 -1.382738 1.381931 
1 1 1  -22   16   28 o   17.472   0.6364  302.881   20.231  294.324   23.907  324.464   37.970   17.090   0.6995   17.854   1.0634 -0.7640724 1.272781 
1 1 1  -22   16   29 o   17.209   0.6531  292.147   20.260  281.803   23.753  319.761   38.810   16.716   0.7105   17.703   1.0962 -0.9870605 1.306293 
1 1 1  -22   16   30 o   26.905   0.6348  729.120   31.371  720.885   37.482  748.379   57.323   26.730   0.7011   27.081   1.0584 -0.3514538 1.269531 
1 1 1  -22   16   31 o   7.9803   1.0718   76.841   14.392   87.022   16.890   49.850   27.500   9.2494   0.9130   6.7112   1.9395 2.538166 2.143700 
1 1 1  -22   16   32 o   4.2244   1.0409   17.205   10.797   18.084   14.832   16.214   15.746   4.2731   1.4524   4.1757   1.4914 0.9738111E-01 2.081766 
1 1 1  -22   16   33 o   19.694   0.4963  391.111   19.504  357.251   26.699  429.855   28.559   18.780   0.7108   20.607   0.6929 -1.826687 0.9926926 
1 1 1  -22   16   34 o   18.506   0.4967  346.147   18.344  330.906   24.946  364.091   27.069   18.068   0.6903   18.944   0.7145 -0.8752918 0.9934894 
1 1 1  -22   16   35 o   9.7061   0.6473   96.610   12.508   95.585   16.867   97.862   18.644   9.6604   0.8730   9.7519   0.9559 -0.9150028E-01 1.294567 
1 1 1  -22   16   36 o   13.217   0.5430  177.490   14.317  161.160   19.607  196.141   20.954   12.564   0.7803   13.869   0.7554 -1.305548 1.086048 
1 1 1  -22   16   37 o   19.810   0.4888  398.966   19.320  389.953   26.304  409.527   28.471   19.578   0.6718   20.043   0.7102 -0.4651642 0.9776196 
1 1 1  -22   16   38 o   10.163   0.5983  107.168   11.937  110.211   15.617  102.891   18.515   10.369   0.7530   9.9557   0.9299 0.4137735 1.196530 
1 1 1  -22   16   39 o   8.5451   0.6658   75.984   11.149   73.846   14.325   79.269   17.756   8.4301   0.8497   8.6601   1.0252 -0.2300110 1.331515 
1 1 1  -22   16   40 o   4.6378   1.0731   24.830   11.074   27.031   12.930   18.773   21.453   4.8737   1.3018   4.4019   1.7064 0.4717593 2.146298 
1 1 1  -22   16   41 o   7.8985   0.8992   66.317   12.475   61.873   14.618   78.228   23.932   7.6377   0.9570   8.1593   1.5226 -0.5216827 1.798330 
1 1 1  -22   16   42 o   5.2313   1.1082   31.963   12.119   27.044   15.088   40.909   20.346   4.7613   1.4523   5.7013   1.6742 -0.9399571 2.216335 
1 1 1  -22   16   43 o   11.762   0.7888  157.822   16.898  140.011   29.610  166.424   20.578   10.989   1.3472   12.535   0.8208 -1.545812 1.577553 
1 1 1  -22   17    1 o   20.109   0.5221  405.589   20.976  417.105   30.487  395.238   28.905   20.379   0.7480   19.840   0.7285 0.5391483 1.044111 
1 1 1  -22   17    2 o   36.245   0.5764  1320.37   41.758  1381.94   59.449  1260.42   58.667   37.082   0.8016   35.408   0.8284 1.673874 1.152748 
1 1 1  -22   17    3 o   23.995   0.5086  578.033   24.406  575.927   34.436  580.159   34.594   23.951   0.7189   24.038   0.7196 -0.8775139E-01 1.017135 
1 1 1  -22   17    4 o   21.675   0.5090  471.828   22.059  461.868   31.332  481.618   31.063   21.447   0.7305   21.903   0.7091 -0.4563522 1.018020 
1 1 1  -22   17    5 o   22.891   0.5052  526.560   23.101  499.592   32.775  553.182   32.564   22.305   0.7347   23.476   0.6936 -1.171141 1.010351 
1 1 1  -22   17    6 o   28.516   0.5224  816.701   29.790  799.819   42.111  833.612   42.147   28.220   0.7461   28.813   0.7314 -0.5924168 1.044809 
1 1 1  -22   17    7 o   16.050   0.5107  258.378   16.382  272.445   23.554  245.198   22.799   16.473   0.7149   15.626   0.7295 0.8467016 1.021428 
1 1 1  -22   17    8 o   33.095   0.5423  1100.74   35.860  1160.48   50.931  1042.01   50.500   33.989   0.7492   32.201   0.7841 1.788593 1.084533 
1 1 1  -22   17    9 o   24.693   0.5004  611.987   24.691  650.094   35.338  575.636   34.515   25.446   0.6944   23.941   0.7208 1.505239 1.000884 
1 1 1  -22   17   10 o   26.369   0.4987  698.411   26.302  702.453   37.269  694.400   37.125   26.445   0.7046   26.293   0.7060 0.1522484 0.9974601 
1 1 1  -22   17   11 o   5.2216   0.9079   28.804   9.4030   28.128   13.763   29.395   12.877   5.1637   1.3258   5.2794   1.2406 -0.1157608 1.815706 
1 1 1  -22   17   12 o   6.5351   0.7805   44.046   9.9236   41.845   14.537   45.966   13.580   6.3242   1.1931   6.7459   1.0065 -0.4216862 1.560931 
1 1 1  -22   17   13 o   13.107   0.5106  172.544   13.357  157.853   18.601  188.184   19.192   12.529   0.7423   13.684   0.7012 -1.154943 1.021159 
1 1 1  -22   17   14 o   21.175   0.4869  449.157   20.584  415.165   28.297  487.353   29.996   20.325   0.6961   22.024   0.6810 -1.698614 0.9738036 
1 1 1  -22   17   15 o   20.605   0.4805  425.146   19.760  390.645   27.135  464.102   28.834   19.716   0.6881   21.493   0.6708 -1.776531 0.9609642 
1 1 1  -22   17   16 o   7.0484   0.7688   50.363   10.807   51.116   14.810   49.505   15.806   7.1084   1.0417   6.9883   1.1309 0.1200881 1.537595 
1 1 1  -22   17   17 o   14.863   0.5752  222.217   16.549  221.395   20.909  223.596   27.075   14.839   0.7045   14.886   0.9094 -0.4689407E-01 1.150366 
1 1 1  -22   17   18 o   4.5803   1.0276   18.723   10.668   11.017   13.528   31.396   17.347   3.7059   1.3735   5.4547   1.5288 -1.748786 2.055137 
1 1 1  -22   17   19 o   13.823   0.5758  190.777   15.062  187.252   18.439  197.845   26.112   13.649   0.6755   13.998   0.9327 -0.3484831 1.151617 
1 1 1  -22   17   20 o   42.507   0.7042  1808.99   56.802  1770.34   69.706  1885.38   97.995   41.910   0.8316   43.103   1.1367 -1.193546 1.408471 
1 1 1  -22   17   21 o   14.262   0.5845  204.568   16.083  203.260   20.212  206.826   26.555   14.215   0.7109   14.310   0.9278 -0.9472370E-01 1.168905 
1 1 1  -22   17   22 o   13.613   0.6508  201.057   16.126  229.260   20.042  149.275   27.158   15.101   0.6636   12.126   1.1198 2.975109 1.301683 
1 1 1  -22   17   23 o   29.884   0.6061  900.292   34.289  897.580   42.158  905.594   58.938   29.863   0.7059   29.905   0.9854 -0.4185295E-01 1.212151 
1 1 1  -22   17   24 o   11.399   0.7333  133.797   15.695  125.726   26.911  137.958   19.321   11.105   1.2117   11.693   0.8262 -0.5876598 1.466565 
1 1 1  -22   17   25 o   8.5107   0.8629   70.430   14.078   86.335   24.448   62.540   17.219   9.1788   1.3318   7.8426   1.0978 1.336183 1.725885 
1 1 1  -22   17   26 o   4.1602   1.1111   13.732   12.658   2.3831   22.569   18.941   15.289   3.9248   1.6623   4.3956   1.4747 -0.4707806 2.222115 
1 1 1  -22   17   27 o   9.0237   0.9453   91.498   14.783   68.445   25.656  102.957   18.088   7.9649   1.6642   10.083   0.8970 -2.117624 1.890538 
1 1 1  -22   17   28 o   7.5873   1.1027   68.202   13.929   74.703   15.935   47.144   28.682   8.5803   0.9286   6.5943   2.0003 1.986014 2.205339 
1 1 1  -22   17   29 o   12.047   0.7697  145.420   16.300  142.346   18.895  154.367   32.230   11.862   0.7964   12.232   1.3175 -0.3695698 1.539490 
1 1 1  -22   17   30 o   13.177   0.7036  161.439   16.669  143.701   19.261  214.370   33.272   11.908   0.8088   14.446   1.1516 -2.537878 1.407266 
1 1 1  -22   17   31 o   4.0266   1.0659   12.593   12.730   22.883   14.555 -20.8856   26.253   4.6547   1.4276   3.3985   1.5831 1.256155 2.131764 
1 1 1  -22   17   32 o   13.186   0.5644  176.590   14.857  175.280   20.385  178.074   21.698   13.139   0.7757   13.232   0.8199 -0.9265327E-01 1.128713 
1 1 1  -22   17   33 o   13.357   0.5491  179.967   14.604  159.340   19.732  204.950   21.716   12.514   0.7884   14.200   0.7646 -1.685741 1.098266 
1 1 1  -22   17   34 o   6.9624   0.8594   52.648   11.375   58.258   15.013   45.086   17.429   7.5154   0.9988   6.4093   1.3989 1.106050 1.718876 
1 1 1  -22   17   35 o   12.521   0.5731  162.197   14.153  176.628   19.102  144.636   21.072   13.173   0.7250   11.869   0.8877 1.304235 1.146148 
1 1 1  -22   17   36 o   15.961   0.5146  259.380   16.373  254.464   22.181  265.267   24.270   15.806   0.7017   16.116   0.7530 -0.3097935 1.029220 
1 1 1  -22   17   37 o   4.1197   0.9909   17.579   9.6318   17.860   12.336   17.141   15.416   4.0956   1.3224   4.1437   1.4761 -0.4809809E-01 1.981816 
1 1 1  -22   17   38 f   8.6491   0.6821   80.371   11.404   88.869   14.923   68.445   17.679   9.2730   0.8047   8.0252   1.1015 1.247871 1.364105 
1 1 1  -22   17   39 o   7.5508   0.7340   59.851   10.938   56.376   14.198   64.926   17.156   7.3120   0.9709   7.7895   1.1012 -0.4775443 1.468078 
1 1 1  -22   17   40 o   3.1316   0.9614   2.3649   10.012   3.2958   11.541  -0.4676   20.131   2.8657   1.1998   3.3975   1.5027 -0.5318348 1.922865 
1 1 1  -22   17   41 o   7.2438   0.9906   60.887   13.150   61.014   16.030   60.626   22.993   7.4995   1.0688   6.9882   1.6682 0.5113282 1.981236 
1 1 1  -22   17   42 o   4.3625   1.1238   20.949   12.100   18.124   14.729   26.814   21.223   4.0252   1.4419   4.6998   1.7241 -0.6745586 2.247555 
1 1 1  -22   18    1 o   13.945   0.7328  180.389   18.321  233.784   36.627  162.573   21.158   15.183   1.2062   12.708   0.8325 2.475441 1.465566 
1 1 1  -22   18    2 o   11.774   0.6119  137.902   14.304  154.174   21.903  125.802   18.888   12.370   0.8853   11.178   0.8449 1.192299 1.223755 
1 1 1  -22   18    3 o   15.736   0.5261  249.616   16.511  232.264   23.635  266.154   23.074   15.197   0.7776   16.275   0.7089 -1.078815 1.052257 
1 1 1  -22   18    4 o   20.224   0.5039  411.003   20.369  428.433   28.927  393.863   28.686   20.650   0.7004   19.797   0.7245 0.8538895 1.007726 
1 1 1  -22   18    5 o   24.431   0.5065  599.858   24.749  597.040   35.142  602.631   34.861   24.374   0.7209   24.489   0.7118 -0.1153851 1.013059 
1 1 1  -22   18    6 o   24.698   0.5052  613.713   24.920  577.347   35.326  649.735   35.159   23.965   0.7370   25.431   0.6913 -1.466032 1.010470 
1 1 1  -22   18    7 o   19.343   0.4980  376.554   19.236  360.300   27.553  392.009   26.867   18.932   0.7277   19.754   0.6800 -0.8220291 0.9959656 
1 1 1  -22   18    8 o   7.9669   0.7644   63.314   11.535   88.600   17.801   45.007   15.146   9.3705   0.9498   6.5633   1.1980 2.807196 1.528850 
1 1 1  -22   18    9 o   10.249   0.6022  104.456   12.224  127.437   18.370   86.193   16.376   11.251   0.8164   9.2475   0.8854 2.003503 1.204339 
1 1 1  -22   18   10 o   37.565   0.5637  1419.90   42.339  1369.30   59.424  1472.08   60.341   36.883   0.8056   38.247   0.7888 -1.364346 1.127465 
1 1 1  -22   18   11 o   24.710   0.4976  612.751   24.572  580.095   34.058  648.201   35.486   24.024   0.7088   25.397   0.6986 -1.372992 0.9952593 
1 1 1  -22   18   12 o   17.021   0.4975  290.870   16.906  286.080   23.141  296.353   24.758   16.873   0.6857   17.169   0.7210 -0.2958832 0.9950389 
1 1 1  -22   18   13 o   29.835   0.5972  881.772   34.159  846.080   42.245  949.185   58.058   29.006   0.7282   30.664   0.9467 -1.657623 1.194370 
1 1 1  -22   18   14 o   12.651   0.5946  162.536   14.450  165.980   18.182  156.633   23.808   12.849   0.7076   12.454   0.9558 0.3945971 1.189216 
1 1 1  -22   18   15 o   22.445   0.5611  504.439   24.002  498.115   29.651  516.459   40.879   22.265   0.6659   22.625   0.9034 -0.3603535 1.122293 
1 1 1  -22   18   16 o   7.1346   0.8166   52.763   10.900   53.636   13.716   51.267   17.957   7.2881   0.9410   6.9810   1.3348 0.3070865 1.633159 
1 1 1  -22   18   17 o   5.3635   1.0171   30.105   10.918   29.071   13.895   31.774   17.650   5.2403   1.3250   5.4867   1.5435 -0.2463760 2.034259 
1 1 1  -22   18   18 o   12.475   0.6212  159.544   14.757  165.933   18.474  148.280   24.530   12.844   0.7192   12.106   1.0131 0.7372856 1.242413 
1 1 1  -22   18   19 o   17.145   0.6530  295.408   22.392  295.408   22.392   0.0000   0.0000   17.145   0.6530  ?   ?       ?      ? 
1 1 1  -22   18   20 o   6.3316   1.0891   51.483   12.472   59.254   13.753   15.500   29.593   7.6610   0.8976   5.0022   1.9846 2.658846 2.178103 
1 1 1  -22   18   21 o   15.014   0.5006  226.853   15.005  227.189   20.631  226.476   21.864   15.028   0.6864   14.999   0.7288 0.2924252E-01 1.001189 
1 1 1  -22   18   22 o   38.557   0.5609  1498.19   43.238  1463.14   60.276  1535.35   62.060   38.094   0.7911   39.021   0.7952 -0.9270821 1.121732 
1 1 1  -22   18   23 f   20.251   0.5817  408.300   22.716  434.464   37.988  393.737   28.341   20.727   0.9164   19.775   0.7166 0.9525185 1.163304 
1 1 1  -22   18   24 o   18.265   0.5999  338.696   20.939  331.559   35.036  342.662   26.116   18.086   0.9686   18.444   0.7080 -0.3580170 1.199751 
1 1 1  -22   18   25 o   20.294   0.5919  418.772   22.862  408.211   38.549  424.502   28.395   20.061   0.9608   20.527   0.6916 -0.4663448 1.183834 
1 1 1  -22   18   26 o   27.098   0.6012  735.866   31.178  766.774   52.812  719.331   38.628   27.487   0.9606   26.708   0.7231 0.7791939 1.202406 
1 1 1  -22   18   27 o   7.6812   1.1649   60.891   16.838   52.348   20.923   76.592   28.366   6.9671   1.5423   8.3953   1.7463 -1.428221 2.329854 
1 1 1  -22   18   28 o   12.080   0.7284  134.268   16.006  116.465   18.591  185.271   31.466   10.718   0.8673   13.442   1.1704 -2.724686 1.456730 
1 1 1  -22   18   29 o   10.082   0.8530  104.283   14.621  103.879   16.749  105.576   29.970   10.120   0.8275   10.044   1.4919 0.7577229E-01 1.706038 
1 1 1  -22   18   30 o   18.984   0.6262  354.728   21.686  338.008   25.577  397.481   40.901   18.280   0.6996   19.688   1.0387 -1.408264 1.252345 
1 1 1  -22   18   31 o   12.126   0.5756  149.924   13.901  154.655   18.998  144.473   20.394   12.344   0.7696   11.909   0.8562 0.4342308 1.151210 
1 1 1  -22   18   32 o   15.071   0.5269  229.652   15.845  211.173   21.639  251.016   23.266   14.419   0.7504   15.724   0.7398 -1.304893 1.053775 
1 1 1  -22   18   33 o   15.903   0.5113  257.268   16.191  259.290   21.952  254.857   23.976   15.984   0.6867   15.822   0.7577 0.1623344 1.022524 
1 1 1  -22   18   34 o   5.2930   0.9900   31.308   10.695   35.100   14.241   26.401   16.199   5.6664   1.2860   4.9196   1.5056 0.7467766 1.980083 
1 1 1  -22   18   35 o   15.725   0.5115  251.033   16.051  236.016   21.841  268.664   23.666   15.218   0.7176   16.231   0.7290 -1.013577 1.022968 
1 1 1  -22   18   36 o   5.0463   0.9684   27.543   9.9228   23.110   12.842   34.114   15.632   4.5794   1.3259   5.5131   1.4116 -0.9336209 1.936708 
1 1 1  -22   18   37 o   7.6828   0.7322   59.995   11.039   47.579   14.242   78.675   17.469   6.7123   1.0609   8.6532   1.0094 -1.940899 1.464382 
1 1 1  -22   18   38 o   8.5645   0.6988   79.584   11.486   87.532   14.859   67.783   18.106   9.1856   0.8088   7.9433   1.1397 1.242313 1.397563 
1 1 1  -22   18   39 o   13.683   0.5365  192.496   14.620  179.377   19.596  208.962   21.955   13.170   0.7440   14.196   0.7733 -1.025801 1.073059 
1 1 1  -22   18   40 o   9.6468   0.6327   97.104   12.079   89.731   15.773  107.559   18.783   9.2333   0.8541   10.060   0.9335 -0.8269682 1.265320 
1 1 1  -22   18   41 o   5.2727   1.0944   28.709   12.258   16.408   14.839   55.146   21.753   3.9154   1.4408   6.6299   1.6477 -2.714486 2.188838 
1 1 1  -22   18   42 o   10.028   0.7565  103.031   14.502   84.842   17.616  141.287   25.547   8.8167   0.9990   11.240   1.1364 -2.423313 1.513100 
1 1 1  -22   19    1 o   13.873   0.7718  198.665   18.307  187.245   36.662  202.459   21.130   13.557   1.3522   14.188   0.7446 -0.6315384 1.543638 
1 1 1  -22   19    2 o   25.062   0.6520  628.103   30.255  648.152   54.612  619.224   36.342   25.308   1.0789   24.816   0.7322 0.4921284 1.303947 
1 1 1  -22   19    3 o   21.242   0.6102  455.229   24.535  452.886   42.084  456.435   30.198   21.174   0.9937   21.310   0.7085 -0.1352978 1.220470 
1 1 1  -22   19    4 o   13.555   0.6481  187.637   16.627  177.960   28.155  192.820   20.604   13.264   1.0613   13.847   0.7440 -0.5828629 1.296141 
1 1 1  -22   19    5 o   23.567   0.6227  562.539   28.072  550.236   46.868  569.422   35.057   23.337   1.0042   23.796   0.7366 -0.4597015 1.245360 
1 1 1  -22   19    6 o   23.553   0.6316  573.076   28.168  513.911   46.881  606.502   35.237   22.545   1.0397   24.562   0.7173 -2.017767 1.263157 
1 1 1  -22   19    7 o   17.990   0.6124  330.591   21.145  309.672   34.628  343.028   26.701   17.509   0.9889   18.471   0.7228 -0.9620476 1.224852 
1 1 1  -22   19    8 o   27.651   0.6108  774.023   32.385  783.107   40.551  758.027   53.812   27.907   0.7265   27.395   0.9822 0.5125999 1.221678 
1 1 1  -22   19    9 o   13.250   0.6215  179.187   16.103  188.950   21.044  165.394   25.012   13.703   0.7679   12.796   0.9773 0.9071531 1.242901 
1 1 1  -22   19   10 o   7.2081   0.8607   52.603   12.059   47.519   15.739   59.831   18.767   6.7424   1.2117   7.6738   1.2228 -0.9313827 1.721471 
1 1 1  -22   19   11 o   12.651   0.6204  162.287   15.186  165.051   19.277  157.766   24.656   12.808   0.7525   12.495   0.9867 0.3132715 1.240880 
1 1 1  -22   19   12 o   14.724   0.5801  216.222   16.503  210.210   20.675  226.778   27.396   14.458   0.7150   14.991   0.9138 -0.5325508 1.160246 
1 1 1  -22   19   13 o   25.485   0.5825  656.687   28.288  662.258   35.129  646.409   47.712   25.668   0.6843   25.301   0.9429 0.3673058 1.165023 
1 1 1  -22   19   14 o   3.7879   0.9784   11.867   9.8551   16.279   12.698   5.1859   15.628   4.0784   1.3432   3.4974   1.4231 0.5810909 1.956841 
1 1 1  -22   19   15 o   24.134   0.5605  578.938   25.962  560.294   32.206  613.535   43.871   23.609   0.6821   24.660   0.8895 -1.051228 1.120941 
1 1 1  -22   19   16 o   20.555   0.4774  423.243   19.592  396.089   26.809  454.368   28.702   19.850   0.6753   21.261   0.6750 -1.410299 0.9548066 
1 1 1  -22   19   17 o   13.737   0.5127  189.839   14.016  189.607   18.905  190.121   20.887   13.732   0.6883   13.742   0.7599 -0.1039791E-01 1.025338 
1 1 1  -22   19   18 o   6.2590   0.8919   40.320   10.962   26.289   14.816   57.291   16.294   5.0011   1.4168   7.5168   1.0839 -2.515723 1.783813 
1 1 1  -22   19   19 o   5.4977   0.9431   32.822   10.248   37.110   13.374   26.726   15.948   5.9429   1.1668   5.0525   1.4819 0.8903737 1.886138 
1 1 1  -22   19   20 o   7.4028   0.7325   53.759   10.642   42.124   13.794   70.867   16.727   6.4420   1.0706   8.3636   1.0000 -1.921562 1.465004 
1 1 1  -22   19   21 o   3.9967   1.0009   14.434   9.9940   15.203   13.484   13.497   14.887   4.0202   1.3844   3.9732   1.4460 0.4707551E-01 2.001890 
1 1 1  -22   19   22 o   11.736   0.6844  136.613   15.499  150.405   26.050  129.057   19.282   12.168   1.0705   11.303   0.8529 0.8642607 1.368733 
1 1 1  -22   19   23 o   10.111   0.7692  101.216   14.933  114.156   25.510   94.471   18.418   10.569   1.2069   9.6535   0.9540 0.9152641 1.538360 
1 1 1  -22   19   24 o   24.759   0.5888  612.864   28.017  644.260   47.100  595.671   34.854   25.210   0.9341   24.309   0.7169 0.9017277 1.177529 
1 1 1  -22   19   25 o   4.9002   1.0430   25.607   13.066  -5.3290   22.944   40.454   15.896   3.6407   1.6075   6.1598   1.3293 -2.519086 2.085927 
1 1 1  -22   19   26 o   19.872   1.1089  403.453   44.072   0.0000   0.0000  403.453   44.072  ?   ?    19.872   1.1089      ?      ? 
1 1 1  -22   19   27 o   20.512   0.6173  412.539   23.091  393.333   27.224  461.784   43.593   19.744   0.6894   21.279   1.0243 -1.535143 1.234698 
1 1 1  -22   19   28 o   4.2717   1.1064   1.2174   12.041 -10.1038   13.720   39.165   25.120   2.5287   1.1663   6.0148   1.8806 -3.486107 2.212860 
1 1 1  -22   19   29 o   3.8686   1.1033   9.3174   12.559   14.825   14.202 -10.4430   26.901   3.9898   1.4173   3.7474   1.6912 0.2424808 2.206561 
1 1 1  -22   19   30 o   9.8041   0.6446   97.314   12.367   72.239   16.679  127.930   18.430   8.3941   0.9935   11.214   0.8217 -2.820144 1.289279 
1 1 1  -22   19   31 o   8.3240   0.7475   72.453   12.258   82.243   16.831   61.396   17.886   8.9579   0.9395   7.6902   1.1629 1.267721 1.495008 
1 1 1  -22   19   32 o   25.022   0.4984  636.160   24.901  640.888   34.323  630.906   36.182   25.132   0.6829   24.912   0.7262 0.2200813 0.9968293 
1 1 1  -22   19   33 o   13.390   0.5413  182.809   14.431  182.652   19.505  182.998   21.451   13.396   0.7280   13.384   0.8014 0.1205826E-01 1.082674 
1 1 1  -22   19   34 o   13.588   0.5382  188.097   14.565  183.392   19.625  193.865   21.731   13.410   0.7317   13.766   0.7893 -0.3557205 1.076312 
1 1 1  -22   19   35 o   7.0791   0.8120   53.457   11.089   53.256   14.591   53.732   17.061   7.1445   1.0211   7.0137   1.2627 0.1307421 1.623900 
1 1 1  -22   19   36 o   13.987   0.5229  197.783   14.515  173.523   19.199  230.153   22.177   13.001   0.7383   14.972   0.7406 -1.970781 1.045766 
1 1 1  -22   19   37 o   16.741   0.4959  287.269   16.553  278.032   22.401  298.380   24.568   16.459   0.6805   17.023   0.7216 -0.5645027 0.9918805 
1 1 1  -22   19   38 o   14.838   0.5142  226.492   15.203  218.840   20.507  235.832   22.655   14.576   0.7035   15.101   0.7501 -0.5250559 1.028383 
1 1 1  -22   19   39 o   3.9256   0.9160   16.434   9.6468   26.789   12.275  -0.2934   15.601   4.8254   1.2587   3.0258   1.3312 1.799680 1.832089 
1 1 1  -22   19   40 o   11.600   0.6036  141.810   13.957  126.917   19.255  158.301   20.261   10.940   0.8800   12.259   0.8263 -1.319366 1.207185 
1 1 1  -22   19   41 o   4.1928   0.9293   0.6287   11.183 -22.6556   13.523   50.997   19.889   2.0238   0.9912   6.3617   1.5722 -4.337872 1.858620 
1 1 1  -22   20    1 o   20.619   0.5414  427.685   22.311  432.194   32.215  423.530   30.930   20.721   0.7774   20.516   0.7538 0.2047215 1.082817 
1 1 1  -22   20    2 o   20.787   0.5409  434.339   22.464  462.563   32.332  407.997   31.235   21.441   0.7540   20.133   0.7757 1.307953 1.081776 
1 1 1  -22   20    3 o   12.093   0.6624  146.024   15.759  139.171   20.322  156.362   24.961   11.749   0.8648   12.436   1.0035 -0.6871386 1.324756 
1 1 1  -22   20    4 o   11.186   0.6727  124.729   14.742  118.726   18.834  134.226   23.689   10.852   0.8678   11.519   1.0282 -0.6677160 1.345467 
1 1 1  -22   20    5 o   5.8391   1.1124   36.202   13.282   36.253   18.917   36.153   18.655   5.8436   1.5805   5.8347   1.5659 0.8861542E-02 2.224844 
1 1 1  -22   20    6 o   27.046   0.7040  739.961   38.028  727.709   55.002  751.181   52.635   26.822   1.0253   27.269   0.9651 -0.4468193 1.408068 
1 1 1  -22   20    7 f   15.957   0.6724  257.997   21.373  245.489   31.182  269.081   29.352   15.583   1.0005   16.332   0.8986 -0.7487221 1.344830 
1 1 1  -22   20    8 o   23.062   0.6794  538.935   31.196  515.724   45.725  559.147   42.669   22.583   1.0124   23.540   0.9063 -0.9575596 1.358779 
1 1 1  -22   20    9 o   22.847   0.6701  524.921   30.551  563.085   45.038  492.391   41.581   23.611   0.9537   22.082   0.9415 1.529062 1.340166 
1 1 1  -22   20   10 o   24.960   0.6766  628.885   33.751  640.391   48.891  618.409   46.651   25.175   0.9710   24.746   0.9426 0.4284401 1.353295 
1 1 1  -22   20   11 o   13.254   0.6472  176.530   16.526  180.269   27.449  174.405   20.697   13.348   1.0282   13.161   0.7863 0.1869555 1.294446 
1 1 1  -22   20   12 o   21.172   0.5891  449.137   23.944  461.086   40.142  442.538   29.832   21.367   0.9394   20.977   0.7111 0.3899384 1.178144 
1 1 1  -22   20   13 o   12.081   0.5588  147.086   13.470  148.397   18.484  145.601   19.671   12.142   0.7612   12.021   0.8182 0.1210651 1.117519 
1 1 1  -22   20   14 o   28.096   0.5056  793.456   28.398  768.716   39.562  819.755   40.789   27.644   0.7156   28.547   0.7144 -0.9032421 1.011145 
1 1 1  -22   20   15 o   5.9341   0.8636   37.438   10.370   16.100   14.427   60.245   14.916   4.1485   1.4318   7.7197   0.9661 -3.571249 1.727241 
1 1 1  -22   20   16 o   9.8540   0.6205   98.016   12.216   98.365   16.917   97.636   17.660   9.8745   0.8566   9.8336   0.8979 0.4090023E-01 1.240998 
1 1 1  -22   20   17 o   26.119   0.4894  684.441   25.528  643.217   35.085  730.815   37.212   25.285   0.6938   26.953   0.6903 -1.667624 0.9787171 
1 1 1  -22   20   18 o   4.3330   0.9807   18.838   9.5119   18.802   12.387   18.889   14.849   4.2834   1.3175   4.3826   1.4529 -0.9927750E-01 1.961353 
1 1 1  -22   20   19 o   18.606   0.4877  345.147   18.053  317.127   24.078  381.121   27.282   17.754   0.6781   19.459   0.7010 -1.705000 0.9753301 
1 1 1  -22   20   20 o   7.8446   0.6948   61.089   10.789   52.872   14.121   72.615   16.724   7.2242   0.9773   8.4650   0.9878 -1.240831 1.389575 
1 1 1  -22   20   21 o   18.540   0.4936  347.393   18.220  361.057   24.917  331.690   26.711   18.941   0.6578   18.140   0.7363 0.8012371 0.9872867 
1 1 1  -22   20   22 o   24.720   0.5826  605.959   27.883  662.876   46.436  573.866   34.869   25.583   0.9076   23.857   0.7308 1.726402 1.165213 
1 1 1  -22   20   23 o   8.4195   0.8754   72.133   14.027   74.260   23.951   71.022   17.305   8.4831   1.4117   8.3560   1.0355 0.1270523 1.750745 
1 1 1  -22   20   24 o   3.5611   1.0478   0.6968   12.060   12.672   20.406  -5.7320   14.951   4.2638   1.6611   2.8584   1.2777 1.405383 2.095637 
1 1 1  -22   20   25 o   19.806   0.5946  391.968   22.768  417.795   37.855  377.331   28.498   20.281   0.9333   19.330   0.7371 0.9507008 1.189266 
1 1 1  -22   20   26 o   7.5254   1.1017   58.303   13.944   56.509   15.836   64.493   29.414   7.4350   1.0649   7.6157   1.9290 -0.1806374 2.203455 
1 1 1  -22   20   27 o   6.6660   1.1347   51.763   13.579   56.096   15.435   36.918   28.565   7.4004   1.0428   5.9317   2.0156 1.468686 2.269406 
1 1 1  -22   20   28 o   7.6220   1.0121   48.670   13.573   34.222   15.445   97.663   28.442   5.6137   1.3844   9.6304   1.4767 -4.016629 2.024114 
1 1 1  -22   20   29 o   5.4222   1.1618   33.393   13.083   37.341   14.917   20.234   27.234   5.8762   1.3034   4.9682   1.9236 0.9080720 2.323542 
1 1 1  -22   20   30 o   12.413   0.5713  156.911   14.143  155.743   19.260  158.277   20.833   12.372   0.7784   12.455   0.8363 -0.8369732E-01 1.142521 
1 1 1  -22   20   31 o   6.0229   0.9311   39.809   11.129   47.702   15.184   30.647   16.359   6.7731   1.1209   5.2728   1.4870 1.500314 1.862138 
1 1 1  -22   20   32 f   2.6132   0.8139  -8.9591   9.4532   5.7399   12.407 -29.3046   14.596   3.1731   1.2762   2.0532   1.0104 1.119945 1.627755 
1 1 1  -22   20   33 o   4.5482   0.9443   22.617   10.168   33.866   13.412   7.4166   15.591   5.5645   1.2372   3.5320   1.4270 2.032466 1.888682 
1 1 1  -22   20   34 o   4.6479   0.9830   24.187   10.252   30.876   13.511   15.108   15.740   5.2780   1.2907   4.0178   1.4831 1.260223 1.966050 
1 1 1  -22   20   35 o   2.8071   0.8408  -1.4358   9.1000   8.7500   11.542 -18.1691   14.794   3.2793   1.2568   2.3348   1.1172 0.9444559 1.681556 
1 1 1  -22   20   36 o   7.3358   0.7435   55.651   10.760   47.159   13.934   68.197   16.937   6.6636   1.0455   8.0079   1.0575 -1.344251 1.487094 
1 1 1  -22   20   37 o   5.5483   0.9386   34.594   10.103   31.979   12.961   38.643   16.128   5.3196   1.2410   5.7771   1.4086 -0.4575458 1.877265 
1 1 1  -22   20   38 o   7.9326   0.7061   67.348   10.961   67.741   14.176   66.764   17.284   8.0166   0.8842   7.8485   1.1011 0.1681037 1.412157 
1 1 1  -22   20   39 o   3.5708   0.8840   11.184   9.4685   23.610   12.053  -8.8423   15.302   4.5059   1.2783   2.6357   1.2212 1.870269 1.767927 
1 1 1  -22   20   40 o   3.5798   0.9918   11.941   10.465   15.383   14.171   7.8134   15.519   3.7875   1.4054   3.3721   1.3998 0.4153666 1.983514 
1 1 1  -22   21    1 o   23.452   0.6223  560.804   28.357  582.260   36.454  527.926   45.125   24.052   0.7578   22.851   0.9874 1.201014 1.244659 
1 1 1  -22   21    2 o   18.550   0.6183  352.072   22.400  374.000   29.275  321.100   34.791   19.277   0.7593   17.824   0.9760 1.452707 1.236575 
1 1 1  -22   21    3 o   21.923   0.6074  494.860   25.526  524.867   32.414  445.870   41.416   22.845   0.7094   21.001   0.9861 1.844309 1.214731 
1 1 1  -22   21    4 o   8.6432   0.7612   74.530   13.058   65.581   17.263   86.501   19.965   8.0463   1.0727   9.2401   1.0803 -1.193784 1.522444 
1 1 1  -22   21    5 o   4.4371   0.9929   19.065   11.162   31.071   14.386   0.9067   17.692   5.4147   1.3365   3.4595   1.4688 1.955203 1.985879 
1 1 1  -22   21    6 o   32.015   0.5426  1031.33   34.725  987.631   48.604  1076.90   49.629   31.320   0.7759   32.710   0.7586 -1.389706 1.085156 
1 1 1  -22   21    7 o   10.434   0.6152  109.606   12.813  100.111   17.743  119.953   18.522   9.9608   0.8907   10.908   0.8490 -0.9469585 1.230485 
1 1 1  -22   21    8 o   13.543   0.5671  185.367   15.289  165.317   21.668  205.252   21.578   12.805   0.8460   14.280   0.7555 -1.474819 1.134269 
1 1 1  -22   21    9 o   6.9377   0.8546   49.944   11.539   45.215   16.552   54.414   16.095   6.5494   1.3094   7.3261   1.0984 -0.7767301 1.709145 
1 1 1  -22   21   10 o   20.604   0.6288  442.966   24.317  382.877   40.723  476.263   30.314   19.444   1.0472   21.763   0.6965 -2.318062 1.257630 
1 1 1  -22   21   11 o   9.0914   0.8066   88.010   13.647   71.287   22.714   97.455   17.071   8.3539   1.3595   9.8289   0.8684 -1.475037 1.613194 
1 1 1  -22   21   12 o   42.068   0.7291  1801.30   58.145  1761.53   98.912  1822.30   71.874   41.626   1.1881   42.510   0.8454 -0.8836060 1.458155 
1 1 1  -22   21   13 o   8.9131   0.7375   77.938   12.916   95.034   20.763   67.147   16.496   9.6819   1.0723   8.1443   1.0127 1.537568 1.474925 
1 1 1  -22   21   14 o   17.905   0.5810  321.660   20.135  329.644   33.096  316.969   25.371   18.062   0.9162   17.747   0.7148 0.3148193 1.162012 
1 1 1  -22   21   15 o   25.732   0.6014  678.598   29.567  631.958   48.810  705.633   37.161   24.985   0.9768   26.479   0.7017 -1.494583 1.202703 
1 1 1  -22   21   16 o   11.565   0.6593  136.788   14.862  128.097   23.402  142.663   19.241   11.238   1.0412   11.893   0.8089 -0.6551294 1.318543 
1 1 1  -22   21   17 o   15.898   0.5778  253.127   18.000  264.199   28.736  245.977   23.092   16.169   0.8886   15.627   0.7389 0.5424347 1.155657 
1 1 1  -22   21   18 o   10.177   0.6891  102.838   13.819  117.071   21.936   93.471   17.795   10.743   1.0209   9.6114   0.9257 1.131580 1.378148 
1 1 1  -22   21   19 o   5.1005   1.0017   27.715   10.796   34.145   14.887   20.580   15.681   5.6593   1.3366   4.5416   1.4925 1.117651 2.003478 
1 1 1  -22   21   20 o   9.2372   0.6698   86.677   12.306   88.188   16.640   84.853   18.283   9.3335   0.8914   9.1409   1.0001 0.1925917 1.339693 
1 1 1  -22   21   21 o   19.965   0.5896  399.679   22.865  416.762   37.391  389.477   28.897   20.278   0.9220   19.651   0.7353 0.6273136 1.179239 
1 1 1  -22   21   22 o   7.0477   0.9876   50.928   13.113   62.452   21.607   44.208   16.499   7.6504   1.4655   6.4450   1.3243 1.205441 1.975208 
1 1 1  -22   21   23 o   22.213   0.5768  489.038   24.835  539.806   41.309  460.303   31.078   23.071   0.8953   21.355   0.7277 1.715897 1.153681 
1 1 1  -22   21   24 o   17.782   0.5954  314.480   20.483  343.544   34.165  298.172   25.592   18.386   0.9291   17.178   0.7449 1.208088 1.190809 
1 1 1  -22   21   25 o   11.668   0.8997  136.186   20.625  108.525   26.700  177.110   32.477   10.237   1.3042   13.099   1.2397 -2.862273 1.799348 
1 1 1  -22   21   26 o   25.201   0.6386  647.147   29.160  647.132   34.604  647.185   54.159   25.301   0.6838   25.102   1.0788 0.1996460 1.277271 
1 1 1  -22   21   27 o   7.4200   1.0824   53.801   13.704   47.649   15.643   74.112   28.424   6.6879   1.2142   8.1522   1.7922 -1.464273 2.164745 
1 1 1  -22   21   28 o   8.8520   0.9814   83.649   14.290   83.824   16.408   83.101   29.073   9.0571   0.9058   8.6470   1.7413 0.4101038 1.962827 
1 1 1  -22   21   29 o   8.3843   0.7151   72.401   11.962   71.785   16.322   73.116   17.580   8.3541   0.9769   8.4145   1.0447 -0.6035900E-01 1.430263 
1 1 1  -22   21   30 o   9.2588   0.6820   89.891   12.379  103.775   16.930   73.939   18.147   10.074   0.8403   8.4439   1.0745 1.629704 1.364089 
1 1 1  -22   21   31 o   9.4775   0.6584   94.853   12.138  111.494   16.483   75.141   17.940   10.448   0.7888   8.5072   1.0544 1.940616 1.316828 
1 1 1  -22   21   32 o   14.941   0.5210  227.335   15.481  223.353   20.746  232.339   23.254   14.808   0.7005   15.074   0.7713 -0.2658110 1.041925 
1 1 1  -22   21   33 o   8.5735   0.6801   75.719   11.611   68.623   15.600   84.532   17.387   8.1277   0.9597   9.0193   0.9639 -0.8916178 1.360169 
1 1 1  -22   21   34 f   4.4023   1.0140   21.343   10.272   23.550   13.432   18.234   15.944   4.5910   1.3636   4.2137   1.5012 0.3773637 2.028027 
1 1 1  -22   21   35 o   7.4407   0.7783   61.078   10.816   65.602   13.894   54.118   17.232   7.9283   0.8762   6.9530   1.2866 0.9752641 1.556586 
1 1 1  -22   21   36 o   3.6460   0.9460   12.841   9.3619   17.628   11.856   4.9111   15.259   4.0059   1.2967   3.2860   1.3779 0.7199566 1.892041 
1 1 1  -22   21   37 o   3.3313   0.9379   7.9082   9.1886   5.1744   11.713   12.284   14.818   2.9905   1.2261   3.6721   1.4197 -0.6816049 1.875836 
1 1 1  -22   21   38 o   3.1154   0.9074   5.4628   9.3768   10.268   12.090  -1.7916   14.855   3.3552   1.2862   2.8757   1.2803 0.4795477 1.814828 
1 1 1  -22   21   39 o   11.948   0.5983  152.569   14.178  171.655   19.885  132.834   20.220   12.767   0.7788   11.130   0.9084 1.636879 1.196528 
1 1 1  -22   22    1 o   27.180   0.5455  743.852   29.649  748.081   42.395  739.803   41.481   27.254   0.7778   27.106   0.7652 0.1481190 1.091065 
1 1 1  -22   22    2 o   6.6010   0.9860   48.290   12.608   32.498   19.792   59.076   16.357   5.5672   1.6556   7.6348   1.0712 -2.067567 1.971917 
1 1 1  -22   22    3 o   16.939   0.5346  288.634   18.103  281.388   25.160  296.412   26.068   16.719   0.7524   17.159   0.7596 -0.4394379 1.069188 
1 1 1  -22   22    4 o   5.5797   0.9752   32.899   10.869   27.732   15.035   38.556   15.731   5.1272   1.4184   6.0323   1.3388 -0.9051018 1.950453 
1 1 1  -22   22    5 o   12.568   0.5788  159.079   14.543  154.949   20.217  163.507   20.937   12.400   0.8152   12.737   0.8219 -0.3369913 1.157661 
1 1 1  -22   22    6 o   12.852   0.5674  166.864   14.545  175.544   20.212  157.542   20.947   13.204   0.7654   12.500   0.8379 0.7038078 1.134868 
1 1 1  -22   22    7 o   12.492   0.5721  157.375   14.283  163.684   20.128  150.977   20.271   12.747   0.7895   12.237   0.8282 0.5093060 1.144275 
1 1 1  -22   22    8 o   8.6633   0.6973   76.248   12.028   69.841   17.286   82.262   16.748   8.3032   1.0409   9.0233   0.9280 -0.7200842 1.394553 
1 1 1  -22   22    9 o   16.500   0.5220  274.041   17.225  271.140   24.316  276.963   24.404   16.412   0.7408   16.588   0.7356 -0.1760387 1.044014 
1 1 1  -22   22   10 f   13.635   0.5498  187.327   14.956  170.364   20.927  205.037   21.383   13.000   0.8049   14.269   0.7493 -1.269306 1.099665 
1 1 1  -22   22   11 o   18.636   0.5032  349.525   18.742  332.190   26.309  367.388   26.706   18.165   0.7242   19.108   0.6988 -0.9425068 1.006375 
1 1 1  -22   22   12 o   18.575   0.4987  347.045   18.516  340.315   25.695  354.315   26.704   18.389   0.6987   18.761   0.7117 -0.3722038 0.9973096 
1 1 1  -22   22   13 o   14.810   0.5246  221.394   15.504  231.795   21.584  210.306   22.286   15.174   0.7112   14.445   0.7714 0.7289667 1.049234 
1 1 1  -22   22   14 o   7.0035   0.7920   49.911   11.080   50.931   15.396   48.816   15.959   7.0811   1.0871   6.9259   1.1521 0.1551600 1.584019 
1 1 1  -22   22   15 o   18.816   0.4906  355.712   18.439  344.039   25.314  368.904   26.912   18.489   0.6845   19.143   0.7029 -0.6531963 0.9811831 
1 1 1  -22   22   16 o   9.7729   0.7266   98.078   13.799   91.821   21.900  102.198   17.770   9.4925   1.1536   10.053   0.8838 -0.5608482 1.453196 
1 1 1  -22   22   17 o   20.515   0.5750  428.076   22.855  412.560   36.877  437.754   29.123   20.185   0.9135   20.846   0.6985 -0.6611977 1.149966 
1 1 1  -22   22   18 o   14.817   0.5978  222.387   17.326  220.044   27.445  223.939   22.341   14.735   0.9313   14.899   0.7497 -0.1648655 1.195600 
1 1 1  -22   22   19 o   24.712   0.5822  621.673   27.843  599.159   45.054  635.584   35.415   24.312   0.9266   25.111   0.7052 -0.7995815 1.164393 
1 1 1  -22   22   20 o   14.947   0.6008  224.607   17.791  236.599   27.365  215.827   23.415   15.280   0.8955   14.613   0.8012 0.6669159 1.201553 
1 1 1  -22   22   21 o   9.7582   0.7135   95.978   13.854  109.835   20.743   84.817   18.615   10.390   0.9983   9.1267   1.0198 1.263048 1.427084 
1 1 1  -22   22   22 o   13.402   0.6728  181.458   17.491  187.343   28.618  177.949   22.099   13.548   1.0562   13.255   0.8336 0.2934237 1.345509 
1 1 1  -22   22   23 f   5.5113   1.1261   31.616   12.652   37.025   21.471   28.740   15.659   5.8473   1.7207   5.1753   1.4531 0.6720471 2.252229 
1 1 1  -22   22   24 o   8.1032   1.1935   70.684   18.530   62.592   24.167   82.229   28.867   7.5543   1.6461   8.6521   1.7287 -1.097761 2.387026 
1 1 1  -22   22   25 o   18.217   0.6520  330.435   21.485  319.709   25.273  358.382   40.796   17.772   0.7110   18.663   1.0930 -0.8908787 1.303921 
1 1 1  -22   22   26 o   17.710   0.6650  318.349   21.206  315.202   25.004  326.409   40.021   17.641   0.7087   17.780   1.1254 -0.1394825 1.330000 
1 1 1  -22   22   27 f   9.4661   0.9007   88.838   15.640   82.087   18.438  106.157   29.533   8.9284   1.0326   10.004   1.4761 -1.075395 1.801380 
1 1 1  -22   22   28 o   8.5885   0.9688   75.611   14.068   72.135   16.177   86.399   28.496   8.3731   0.9660   8.8039   1.6797 -0.4308033 1.937621 
1 1 1  -22   22   29 o   4.2148   1.0204   17.951   10.359   19.218   13.989   16.412   15.416   4.2957   1.4095   4.1339   1.4757 0.1618686 2.040741 
1 1 1  -22   22   30 f   13.578   0.5414  187.896   14.662  184.461   19.925  191.953   21.653   13.452   0.7406   13.705   0.7900 -0.2525091 1.082847 
1 1 1  -22   22   31 o   5.9920   0.9056   42.938   10.844   58.691   14.129   20.356   16.917   7.5337   0.9377   4.4504   1.5496 3.083293 1.811244 
1 1 1  -22   22   32 f   5.0323   0.9560   26.964   10.044   17.938   13.230   39.247   15.433   4.1255   1.3716   5.9391   1.3321 -1.813554 1.912000 
1 1 1  -22   22   33 o   18.515   0.4939  350.680   18.258  340.909   24.963  361.920   26.775   18.248   0.6840   18.783   0.7128 -0.5351295 0.9878715 
1 1 1  -22   22   34 o   4.2789   0.9934   19.971   9.6632   18.855   12.410   21.690   15.402   4.1364   1.3253   4.4213   1.4801 -0.2848926 1.986788 
1 1 1  -22   22   35 o   9.5845   0.6147   95.998   11.615   95.545   15.203   96.632   18.000   9.5930   0.7924   9.5760   0.9398 0.1704884E-01 1.229318 
1 1 1  -22   22   36 o   4.0770   0.9115   18.626   9.5585   28.777   12.153   2.1611   15.478   5.0200   1.2220   3.1341   1.3529 1.885873 1.823081 
1 1 1  -22   22   37 f   5.2749   0.9515   33.087   9.9957   34.706   12.942   30.693   15.736   5.5034   1.2089   5.0464   1.4697 0.4570131 1.903001 
1 1 1  -22   22   38 o   8.6526   0.6748   81.500   11.393   84.454   14.799   77.202   17.850   8.9251   0.8290   8.3800   1.0650 0.5451040 1.349668 
1 1 1  -22   23    1 o   6.3155   1.0494   43.684   12.942   35.899   20.385   48.941   16.751   5.8121   1.6670   6.8190   1.2752 -1.006887 2.098830 
1 1 1  -22   23    2 o   15.155   0.5849  232.662   17.624  221.795   26.003  241.894   23.968   14.818   0.8774   15.492   0.7736 -0.6741323 1.169715 
1 1 1  -22   23    3 f   3.1832   0.9275   0.6021   10.149   10.496   14.252  -9.5770   14.456   3.7149   1.4031   2.6515   1.2134 1.063415 1.854981 
1 1 1  -22   23    4 o   11.237   0.6264  128.237   13.870  101.670   19.341  156.368   19.901   10.022   0.9649   12.453   0.7991 -2.430538 1.252815 
1 1 1  -22   23    5 o   13.448   0.5625  182.250   15.118  172.316   21.140  192.646   21.627   13.071   0.8087   13.824   0.7822 -0.7533398 1.125087 
1 1 1  -22   23    6 o   17.860   0.5166  321.002   18.447  308.669   25.732  334.043   26.460   17.507   0.7349   18.214   0.7264 -0.7068596 1.033292 
1 1 1  -22   23    7 o   16.772   0.5256  283.347   17.629  283.050   24.979  283.642   24.885   16.763   0.7451   16.781   0.7415 -0.1809883E-01 1.051140 
1 1 1  -22   23    8 o   24.423   0.5120  600.581   24.993  571.694   35.107  630.265   35.589   23.824   0.7368   25.021   0.7112 -1.196787 1.024022 
1 1 1  -22   23    9 o   10.894   0.6156  120.107   13.367  108.520   18.875  131.765   18.933   10.360   0.9109   11.427   0.8284 -1.066570 1.231290 
1 1 1  -22   23   10 o   20.236   0.6273  408.120   23.816  430.233   42.147  397.747   28.867   20.599   1.0231   19.874   0.7263 0.7248821 1.254635 
1 1 1  -22   23   11 o   5.2451   1.1312   30.145   12.913   15.381   24.643   35.733   15.161   4.6937   1.8263   5.7966   1.3353 -1.102897 2.262357 
1 1 1  -22   23   12 o   30.211   0.6490  922.191   36.910  926.944   64.134  919.837   45.135   30.210   1.0615   30.212   0.7470 -0.1752853E-02 1.297951 
1 1 1  -22   23   13 o   38.468   0.7147  1518.87   51.492  1451.34   89.139  1552.69   63.082   37.715   1.1817   39.220   0.8042 -1.504856 1.429427 
1 1 1  -22   23   14 o   18.025   0.6384  329.548   21.501  327.092   37.785  330.724   26.147   17.936   1.0533   18.115   0.7217 -0.1788769 1.276869 
1 1 1  -22   23   15 o   20.378   0.6244  426.653   23.807  401.728   41.140  439.203   29.191   19.878   1.0348   20.878   0.6991 -0.9995880 1.248807 
1 1 1  -22   23   16 o   9.9471   0.6125   99.626   12.155   92.167   16.537  108.392   17.926   9.5440   0.8664   10.350   0.8660 -0.8060570 1.224952 
1 1 1  -22   23   17 o   11.545   0.5800  134.885   13.377  138.917   18.656  130.618   19.189   11.726   0.7955   11.363   0.8444 0.3629942 1.160071 
1 1 1  -22   23   18 f   3.2863   0.9472   3.6875   10.083   9.5711   14.010  -2.6347   14.523   3.6185   1.3852   2.9540   1.2924 0.6644607 1.894478 
1 1 1  -22   23   19 o   18.940   0.5024  361.796   19.022  356.858   26.466  367.073   27.360   18.808   0.7036   19.072   0.7173 -0.2640381 1.004720 
1 1 1  -22   23   20 o   13.351   0.6118  180.603   16.119  181.445   24.918  179.997   21.136   13.363   0.9324   13.339   0.7923 0.2389336E-01 1.223539 
1 1 1  -22   23   21 o   18.653   0.5779  354.853   21.148  340.285   32.904  365.107   27.606   18.299   0.8991   19.007   0.7262 -0.7084656 1.155704 
1 1 1  -22   23   22 o   11.656   0.6794  144.897   14.991   95.770   21.791  189.038   20.655   9.6501   1.1291   13.662   0.7559 -4.012303 1.358739 
1 1 1  -22   23   23 o   15.212   0.6373  236.714   18.763  232.510   30.488  239.277   23.805   15.065   1.0119   15.359   0.7750 -0.2937698 1.274563 
1 1 1  -22   23   24 o   7.4479   1.2704   63.533   18.380   68.581   23.128   54.881   30.279   7.9428   1.5111   6.9529   2.0427 0.9899840 2.540844 
1 1 1  -22   23   25 o   11.276   0.8938  130.445   19.971  116.967   26.158  149.279   30.922   10.601   1.2338   11.952   1.2936 -1.351722 1.787614 
1 1 1  -22   23   26 o   7.8819   1.1875   67.557   18.095   52.370   23.779   88.449   27.889   6.8099   1.7396   8.9538   1.6169 -2.143908 2.375004 
1 1 1  -22   23   27 o   5.7431   1.3075   35.274   17.125   26.657   22.628   46.827   26.201   5.0891   1.7910   6.3970   1.9055 -1.307940 2.615050 
1 1 1  -22   23   28 o   11.766   0.7140  139.905   16.071  154.524   27.547  132.362   19.787   12.171   1.1317   11.361   0.8709 0.8104057 1.427944 
1 1 1  -22   23   29 o   6.9100   1.0671   50.650   13.661   62.637   24.036   44.931   16.603   7.4274   1.6599   6.3927   1.3414 1.034663 2.134111 
1 1 1  -22   23   30 o   4.1266   1.1163   14.394   12.385   16.665   21.034   13.189   15.323   4.3833   1.6923   3.8698   1.4563 0.5135236 2.232668 
1 1 1  -22   23   31 o   6.3316   0.9073   44.473   11.072   46.804   15.203   41.839   16.157   6.5455   1.2058   6.1177   1.3561 0.4277444 1.814639 
1 1 1  -22   23   32 o   14.168   0.5392  208.149   15.182  225.650   21.001  188.988   21.974   14.825   0.7083   13.511   0.8132 1.313549 1.078409 
1 1 1  -22   23   33 o   11.493   0.5850  137.536   13.395  140.164   18.271  134.481   19.696   11.634   0.7853   11.353   0.8675 0.2811289 1.170084 
1 1 1  -22   23   34 o   16.866   0.5073  292.909   17.073  284.651   23.259  302.559   25.141   16.622   0.6997   17.111   0.7346 -0.4890919 1.014513 
1 1 1  -22   23   35 o   3.9976   0.9192   12.676   9.3190   0.5183   11.783   32.986   15.229   2.7112   1.1754   5.2840   1.4134 -2.572794 1.838305 
1 1 1  -22   23   36 o   10.965   0.5833  127.715   12.571  133.961   16.608  119.336   19.235   11.341   0.7322   10.590   0.9081 0.7501993 1.166568 
1 1 1  -22   23   37 o   5.2556   0.8662   28.917   10.022   10.896   12.944   55.889   15.836   3.4155   1.3251   7.0956   1.1159 -3.680151 1.732353 
1 1 1  -22   24    1 o   6.7836   1.1130   48.409   14.931   35.659   20.007   64.434   22.430   5.7832   1.6492   7.7839   1.4951 -2.000709 2.226025 
1 1 1  -22   24    2 o   21.428   0.5389  462.306   23.074  476.912   33.523  449.156   31.809   21.748   0.7707   21.109   0.7534 0.6384335 1.077812 
1 1 1  -22   24    3 o   12.690   0.5910  162.602   14.999  162.257   21.118  162.954   21.306   12.677   0.8330   12.703   0.8386 -0.2638054E-01 1.181991 
1 1 1  -22   24    4 o   19.143   0.5211  369.208   19.946  355.888   28.026  382.879   28.393   18.792   0.7457   19.495   0.7282 -0.7030640 1.042276 
1 1 1  -22   24    5 o   7.9695   0.7479   64.942   11.831   72.300   16.500   57.155   16.974   8.4464   0.9768   7.4927   1.1327 0.9537148 1.495701 
1 1 1  -22   24    6 o   26.588   0.5212  712.503   27.687  671.968   38.932  753.983   39.384   25.818   0.7540   27.358   0.7198 -1.539961 1.042377 
1 1 1  -22   24    7 o   7.3235   0.8648   57.592   11.888   38.089   16.981   76.339   16.648   5.9674   1.4394   8.6797   0.9590 -2.712257 1.729659 
1 1 1  -22   24    8 o   18.697   0.5147  352.336   19.245  350.251   27.277  354.403   27.158   18.642   0.7316   18.753   0.7241 -0.1116543 1.029344 
1 1 1  -22   24    9 o   31.046   0.6596  971.174   38.582  992.285   67.203  960.795   47.122   31.230   1.0759   30.862   0.7634 0.3681488 1.319273 
1 1 1  -22   24   10 o   11.028   0.7781  120.106   15.934  134.119   29.099  114.105   19.043   11.440   1.2718   10.617   0.8968 0.8232784 1.556210 
1 1 1  -22   24   11 o   7.1318   1.0624   54.345   13.679   51.618   25.403   55.458   16.234   6.8857   1.8179   7.3780   1.1001 -0.4923005 2.124847 
1 1 1  -22   24   12 o   15.427   0.6765  245.010   19.181  231.965   34.286  250.953   23.142   15.078   1.1369   15.775   0.7335 -0.6967363 1.353000 
1 1 1  -22   24   13 o   11.084   0.7819  127.581   15.710  119.539   28.652  131.038   18.785   10.783   1.3286   11.386   0.8249 -0.6027689 1.563870 
1 1 1  -22   24   14 o   20.946   0.6370  452.335   24.830  422.481   43.238  467.023   30.329   20.368   1.0614   21.524   0.7045 -1.155815 1.273975 
1 1 1  -22   24   15 o   8.1110   0.8927   62.461   13.546   90.439   24.013   49.403   16.405   9.3810   1.2799   6.8410   1.2449 2.539925 1.785419 
1 1 1  -22   24   16 o   11.182   0.7468  121.788   15.785  145.001   28.177  111.171   19.056   11.896   1.1843   10.468   0.9102 1.428266 1.493640 
1 1 1  -22   24   17 o   14.353   0.7253  203.530   18.586  224.449   36.199  196.041   21.659   14.782   1.2245   13.925   0.7777 0.8563967 1.450567 
1 1 1  -22   24   18 f   13.059   0.5651  174.122   14.619  195.650   20.309  150.973   21.060   13.917   0.7297   12.201   0.8631 1.716287 1.130168 
1 1 1  -22   24   19 o   24.082   0.5783  589.019   27.110  583.405   43.531  592.576   34.649   23.950   0.9088   24.215   0.7155 -0.2651138 1.156634 
1 1 1  -22   24   20 o   3.0526   0.9380  -1.8996   10.745  -5.7074   15.305   1.8010   15.088   2.8839   1.2907   3.2213   1.3614 -0.3373592 1.875965 
1 1 1  -22   24   21 o   16.493   0.5773  278.091   18.682  266.864   29.066  285.993   24.387   16.180   0.8982   16.806   0.7256 -0.6253872 1.154653 
1 1 1  -22   24   22 o   9.7856   0.7486  101.845   13.704   61.258   19.211  143.893   19.554   7.6767   1.2513   11.895   0.8220 -4.217953 1.497113 
1 1 1  -22   24   23 o   8.9435   1.0592   82.125   15.694   78.692   17.880   93.648   32.754   8.7504   1.0217   9.1366   1.8558 -0.3861895 2.118452 
1 1 1  -22   24   24 o   4.0769   1.1242   12.986   13.134   20.349   14.532 -19.8590   30.691   4.4192   1.4360   3.7346   1.7301 0.6845441 2.248417 
1 1 1  -22   24   25 o   11.666   0.8453  151.436   16.663  161.549   19.451  123.539   32.305   12.593   0.7723   10.740   1.5040 1.852906 1.690678 
1 1 1  -22   24   26 o   6.4350   1.1421   47.521   13.851   50.441   16.077   39.112   27.283   6.9513   1.1564   5.9187   1.9698 1.032580 2.284115 
1 1 1  -22   24   27 f   12.172   0.5880  151.948   14.298  157.339   19.992  146.304   20.456   12.402   0.8060   11.942   0.8565 0.4600554 1.176073 
1 1 1  -22   24   28 o   9.6425   0.8384   99.307   15.039   93.925   26.149  101.967   18.383   9.3483   1.3986   9.9367   0.9250 -0.5884018 1.676811 
1 1 1  -22   24   29 o   11.367   0.7205  127.118   15.796  165.784   27.090  107.199   19.444   12.573   1.0773   10.160   0.9569 2.412809 1.440912 
1 1 1  -22   24   30 o   8.5396   0.8073   74.455   13.515   97.404   21.643   59.785   17.304   9.5819   1.1294   7.4974   1.1540 2.084542 1.614655 
1 1 1  -22   24   31 o   7.5219   0.9103   60.750   13.067   70.536   21.428   54.956   16.487   7.8902   1.4096   7.1536   1.1523 0.7366300 1.820688 
1 1 1  -22   24   32 o   5.0652   1.1182   30.075   12.428   28.432   20.141   31.085   15.794   4.9587   1.6924   5.1718   1.4619 -0.2131252 2.236436 
1 1 1  -22   24   33 o   9.5477   0.7384   97.167   14.027  100.703   21.070   94.353   18.798   9.6762   1.0887   9.4192   0.9979 0.2569761 1.476853 
1 1 1  -22   24   34 o   5.4667   1.0034   36.797   11.815   20.501   17.683   49.939   15.880   4.3072   1.5747   6.6263   1.2439 -2.319052 2.006756 
1 1 1  -22   24   35 o   7.5200   0.8934   63.700   13.121   70.707   19.676   58.089   17.607   7.9411   1.2389   7.0990   1.2875 0.8420706 1.786801 
1 1 1  -22   24   36 f   3.9822   1.0357   17.365   11.305   8.9632   17.108   23.876   15.061   3.5223   1.4665   4.4420   1.4628 -0.9196587 2.071340 
1 1 1  -22   25    1 o   10.083   1.1032  101.376   19.187   95.212   22.204  119.546   38.123   9.6571   1.1496   10.508   1.8832 -0.8508291 2.206351 
1 1 1  -22   25    2 o   19.921   0.7338  391.976   26.715  375.869   31.587  432.438   50.065   19.285   0.8189   20.556   1.2178 -1.270384 1.467536 
1 1 1  -22   25    3 o   23.657   0.5421  563.285   25.607  537.751   35.017  592.637   37.544   23.085   0.7584   24.230   0.7748 -1.144749 1.084184 
1 1 1  -22   25    4 o   18.693   0.5518  350.522   20.551  327.428   27.636  379.086   30.736   18.012   0.7672   19.374   0.7932 -1.362680 1.103533 
1 1 1  -22   25    5 o   16.250   0.5671  266.542   18.247  265.328   24.132  268.163   27.881   16.218   0.7440   16.282   0.8562 -0.6355095E-01 1.134297 
1 1 1  -22   25    6 o   15.082   0.5804  229.751   17.330  228.877   22.920  230.916   26.480   15.060   0.7610   15.104   0.8766 -0.4448032E-01 1.160796 
1 1 1  -22   25    7 o   20.274   0.5136  414.536   20.824  407.772   29.496  421.257   29.402   20.107   0.7335   20.440   0.7192 -0.3330994 1.027248 
1 1 1  -22   25    8 o   11.932   0.7599  144.851   16.705  145.421   30.179  144.600   20.058   11.906   1.2674   11.957   0.8387 -0.5128860E-01 1.519767 
1 1 1  -22   25    9 o   20.055   0.6513  413.720   24.128  391.681   42.742  424.027   29.231   19.602   1.0903   20.507   0.7127 -0.9053001 1.302551 
1 1 1  -22   25   10 o   31.176   0.6738  1001.26   39.108  944.915   68.222  1028.84   47.728   30.423   1.1212   31.928   0.7474 -1.504263 1.347516 
1 1 1  -22   25   11 o   13.808   0.7278  200.916   18.302  176.713   32.520  212.135   22.141   13.123   1.2390   14.493   0.7638 -1.369912 1.455552 
1 1 1  -22   25   12 o   12.303   0.7231  150.721   16.527  163.326   29.959  145.208   19.815   12.626   1.1864   11.979   0.8270 0.6470442 1.446218 
1 1 1  -22   25   13 o   13.272   0.7314  186.914   17.563  161.113   31.359  198.706   21.200   12.519   1.2525   14.025   0.7558 -1.506171 1.462843 
1 1 1  -22   25   14 o   23.288   0.6483  569.604   27.795  499.495   48.440  604.020   33.939   22.107   1.0956   24.469   0.6935 -2.362003 1.296624 
1 1 1  -22   25   15 o   21.551   0.6197  469.335   25.069  476.909   43.916  465.674   30.533   21.626   1.0154   21.476   0.7109 0.1498413 1.239484 
1 1 1  -22   25   16 o   21.875   0.6162  480.804   25.344  501.131   44.521  471.060   30.826   22.159   1.0046   21.592   0.7138 0.5669613 1.232364 
1 1 1  -22   25   17 o   4.2799   1.1530   8.1117   12.350   30.150   25.276   1.2004   14.155   5.4612   1.8946   3.0987   1.3146 2.362506 2.306009 
1 1 1  -22   25   18 o   16.149   0.7393  264.139   23.879   0.0000   0.0000  264.139   23.879  ?   ?    16.149   0.7393      ?      ? 
1 1 1  -22   25   19 o   26.940   0.7230  735.034   38.957   0.0000   0.0000  735.034   38.957  ?   ?    26.940   0.7230      ?      ? 
1 1 1  -22   25   20 o   15.529   0.5775  243.005   17.703  258.795   27.676  232.071   23.030   15.935   0.8684   15.123   0.7615 0.8121624 1.154970 
1 1 1  -22   25   21 o   9.5529   0.6979   92.416   13.189  113.834   19.813   75.376   17.673   10.545   0.9394   8.5605   1.0322 1.984742 1.395726 
1 1 1  -22   25   22 o   22.755   0.5820  541.739   25.546  466.875   40.166  592.591   33.104   21.333   0.9414   24.178   0.6846 -2.845478 1.164016 
1 1 1  -22   25   23 o   3.4934   1.1029  -1.7075   10.223  -2.8151   10.874   6.7158   29.989   2.4962   1.1042   4.4906   1.9096 -1.994384 2.205888 
1 1 1  -22   25   24 o   6.9000   1.1483   57.226   12.316   59.862   13.363   42.360   31.737   7.6426   0.8743   6.1574   2.1237 1.485218 2.296630 
1 1 1  -22   25   25 o   8.1145   1.0964   68.046   14.538   64.569   16.375   80.983   31.585   7.8898   1.0377   8.3392   1.9317 -0.4493942 2.192816 
1 1 1  -22   25   26 o   8.7164   0.9862   83.307   14.575   84.334   17.040   80.506   28.132   9.0350   0.9430   8.3978   1.7325 0.6372433 1.972480 
1 1 1  -22   25   27 o   11.641   0.5961  140.163   13.799  150.701   19.054  128.541   20.011   12.125   0.7857   11.157   0.8968 0.9680500 1.192293 
1 1 1  -22   25   28 o   3.8025   0.9478   9.8335   10.446  -6.3317   14.653   26.539   14.896   2.7363   1.2403   4.8686   1.4334 -2.132225 1.895510 
1 1 1  -22   25   29 o   7.1721   0.8236   55.743   11.304   42.242   15.536   70.932   16.478   6.1355   1.3061   8.2088   1.0037 -2.073324 1.647233 
1 1 1  -22   25   30 o   6.0433   0.9070   41.520   10.596   45.340   14.402   37.012   15.647   6.4101   1.1663   5.6765   1.3895 0.7336378 1.814095 
1 1 1  -22   25   31 o   11.591   0.5944  142.808   13.473  165.869   18.404  116.174   19.778   12.680   0.7257   10.502   0.9417 2.177867 1.188886 
1 1 1  -22   25   32 o   7.7708   0.7349   64.504   11.371   62.342   15.284   67.184   17.016   7.6450   0.9996   7.8965   1.0774 -0.2514868 1.469746 
1 1 1  -22   25   33 o   3.4187   0.9573   9.6376   9.6143   9.1858   12.578   10.273   14.911   3.3118   1.3002   3.5256   1.4056 -0.2138500 1.914696 
1 1 1  -22   25   34 o   8.9871   0.6771   85.410   11.959   66.093   15.970  110.072   18.045   7.8038   1.0232   10.171   0.8871 -2.366769 1.354248 
1 1 1  -22   25   35 o   2.9159   0.9137  -0.9368   10.778  -8.0432   16.380   4.4894   14.313   2.7314   1.2649   3.1004   1.3189 -0.3690047 1.827368 
1 1 1  -22   26    1 o   22.883   0.7257  536.805   30.373  541.944   36.374  524.972   55.199   23.153   0.7855   22.614   1.2205 0.5387096 1.451403 
1 1 1  -22   26    2 o   5.9891   1.3226   39.853   17.166   45.716   19.866   22.578   34.102   6.5006   1.5499   5.4776   2.1436 1.022997 2.645230 
1 1 1  -22   26    3 o   7.2444   1.2287   61.921   15.523   67.103   17.391   41.624   34.421   8.1097   1.0723   6.3791   2.2110 1.730548 2.457317 
1 1 1  -22   26    4 o   6.0965   1.2662   39.963   14.349   41.304   15.913   34.125   33.194   6.2213   1.3198   5.9718   2.1614 0.2495518 2.532470 
1 1 1  -22   26    5 o   9.7556   1.0176   93.563   15.668   89.185   17.481  111.454   35.335   9.3718   0.9326   10.139   1.8088 -0.7675781 2.035107 
1 1 1  -22   26    6 o   14.057   0.8372  206.681   19.320  210.057   21.927  194.960   40.855   14.419   0.7603   13.694   1.4917 0.7254295 1.674344 
1 1 1  -22   26    7 o   5.2745   1.3958   24.192   19.369   25.668   24.122   21.515   32.495   5.1948   1.8469   5.3543   2.0933 -0.1594977 2.791595 
1 1 1  -22   26    8 o   12.129   0.8195  162.413   17.757  121.377   30.859  182.726   21.711   10.819   1.4261   13.438   0.8078 -2.619163 1.639021 
1 1 1  -22   26    9 o   17.943   0.6763  330.821   22.495  317.979   39.749  336.872   27.285   17.626   1.1275   18.260   0.7471 -0.6338577 1.352597 
1 1 1  -22   26   10 o   5.4718   1.1900   32.612   14.592   20.717   24.192   39.414   18.295   4.9096   1.8333   6.0340   1.5175 -1.124445 2.379911 
1 1 1  -22   26   11 o   20.809   0.6548  444.785   25.801  425.527   43.709  455.084   31.964   20.402   1.0712   21.216   0.7533 -0.8139439 1.309549 
1 1 1  -22   26   12 o   4.7327   1.1231   23.161   12.336   12.333   23.472   27.294   14.500   4.4200   1.7631   5.0455   1.3918 -0.6255074 2.246184 
1 1 1  -22   26   13 o   32.787   0.6735  1096.51   41.572  1093.83   72.032  1097.84   50.906   32.650   1.1031   32.923   0.7731 -0.2736511 1.347043 
1 1 1  -22   26   14 f   9.6251   0.8641   99.193   14.952   87.350   27.079  104.388   17.934   9.1223   1.4842   10.128   0.8854 -1.005640 1.728233 
1 1 1  -22   26   15 o   3.3035   1.0285  -2.9177   12.141  -0.3757   22.185  -4.0046   14.506   3.7355   1.6162   2.8715   1.2725 0.8640759 2.057000 
1 1 1  -22   26   16 o   11.650   0.7449  138.998   16.033  140.418   28.836  138.362   19.289   11.634   1.2393   11.666   0.8267 -0.3208065E-01 1.489758 
1 1 1  -22   26   17 o   13.427   0.7226  184.066   17.596  187.401   32.746  182.712   20.865   13.440   1.2182   13.415   0.7777 0.2480888E-01 1.445297 
1 1 1  -22   26   18 o   15.950   0.7355  258.003   23.462   0.0000   0.0000  258.003   23.462  ?   ?    15.950   0.7355      ?      ? 
1 1 1  -22   26   19 o   5.9528   1.3247   38.481   15.366   0.0000   0.0000   38.481   15.366  ?   ?    5.9528   1.3247      ?      ? 
1 1 1  -22   26   20 o   8.2981   1.0209   71.016   16.944   0.0000   0.0000   71.016   16.944  ?   ?    8.2981   1.0209      ?      ? 
1 1 1  -22   26   21 o   20.119   0.7149  411.329   28.766   0.0000   0.0000  411.329   28.766  ?   ?    20.119   0.7149      ?      ? 
1 1 1  -22   26   22 o   16.972   0.6563  288.017   19.146  280.405   21.922  312.493   39.309   16.627   0.6592   17.316   1.1350 -0.6887188 1.312571 
1 1 1  -22   26   23 o   3.9569   1.0518   14.383   10.044   17.274   10.949  -0.9697   25.231   4.0330   1.2384   3.8808   1.7005 0.1522312 2.103675 
1 1 1  -22   26   24 o   13.892   0.7715  204.525   16.930  206.678   18.953  196.023   37.664   14.260   0.6645   13.524   1.3925 0.7361765 1.542936 
1 1 1  -22   26   25 o   10.340   1.0506  134.633   14.743  144.615   16.360   91.491   34.011   11.914   0.6866   8.7662   1.9859 3.147614 2.101269 
1 1 1  -22   26   26 o   12.689   0.5757  165.858   14.521  167.644   19.569  163.670   21.663   12.786   0.7653   12.592   0.8602 0.1936274 1.151333 
1 1 1  -22   26   27 o   14.896   0.5335  228.666   15.852  238.165   21.966  218.343   22.900   15.237   0.7208   14.555   0.7867 0.6827850 1.066980 
1 1 1  -22   26   28 o   3.7389   1.0064   12.003   10.583   6.9285   14.657   17.530   15.297   3.3684   1.3752   4.1094   1.4697 -0.7409151 2.012798 
1 1 1  -22   26   29 o   8.5660   0.6818   77.100   11.656   70.632   16.000   84.414   17.015   8.1781   0.9782   8.9539   0.9502 -0.7757807 1.363694 
1 1 1  -22   26   30 o   2.4039   0.7939 -10.3775   9.4331  -8.1347   12.697 -13.1410   14.093   2.4172   1.1173   2.3906   1.1282 0.2652526E-01 1.587871 
1 1 1  -22   26   31 o   11.961   0.5769  150.213   13.744  155.456   18.843  144.253   20.091   12.213   0.7714   11.708   0.8580 0.5044250 1.153798 
1 1 1  -22   26   32 o   7.7020   0.7672   67.020   11.065   75.767   14.599   55.210   16.963   8.4652   0.8623   6.9387   1.2691 1.526520 1.534337 
1 1 1  -22   26   33 o   9.5036   0.6826   97.479   12.970  100.902   18.606   94.243   18.090   9.6681   0.9622   9.3392   0.9685 0.3289452 1.365254 
1 1 1  -22   27    1 o   26.755   0.5576  725.449   29.832  736.408   42.171  714.471   42.207   26.960   0.7821   26.549   0.7949 0.4102726 1.115132 
1 1 1  -22   27    2 o   7.9348   0.9874   66.293   15.272   64.474   20.557   68.533   22.815   7.8883   1.3030   7.9813   1.4839 -0.9304714E-01 1.974791 
1 1 1  -22   27    3 o   11.375   0.6762  130.142   15.212  120.885   19.823  143.400   23.724   10.900   0.9093   11.850   1.0010 -0.9501696 1.352381 
1 1 1  -22   27    4 o   13.588   0.6203  185.595   16.717  172.730   22.001  203.167   25.713   13.045   0.8433   14.130   0.9098 -1.085521 1.240530 
1 1 1  -22   27    5 o   11.273   0.6752  125.750   14.969   99.900   19.484  162.985   23.385   9.8934   0.9847   12.652   0.9242 -2.758655 1.350446 
1 1 1  -22   27    6 o   20.517   0.6926  418.002   25.049  405.415   29.020  454.788   49.610   20.022   0.7247   21.012   1.1805 -0.9905701 1.385198 
1 1 1  -22   27    7 o   13.399   0.9449  183.691   25.095  165.614   32.919  208.770   38.775   12.636   1.3025   14.161   1.3691 -1.524624 1.889707 
1 1 1  -22   27    8 o   7.8787   1.3719   69.034   21.207   65.822   27.558   73.700   33.210   7.6931   1.8196   8.0643   2.0535 -0.3711686 2.743713 
1 1 1  -22   27    9 o   14.465   0.8835  217.950   25.219  225.577   33.455  207.914   38.379   14.805   1.1299   14.124   1.3586 0.6803827 1.767026 
1 1 1  -22   27   10 o   7.0050   1.3346   50.008   19.830   27.978   25.431   84.178   31.672   5.3279   1.8961   8.6822   1.8785 -3.354299 2.669125 
1 1 1  -22   27   11 f   18.724   0.8112  362.823   30.057  370.901   40.021  352.372   45.523   19.009   1.0527   18.439   1.2344 0.5698433 1.622340 
1 1 1  -22   27   12 o   5.9432   1.3654   33.603   19.429   15.616   25.334   59.292   30.275   4.6599   1.8402   7.2266   2.0176 -2.566654 2.730707 
1 1 1  -22   27   13 o   29.460   0.7932  892.588   46.638  855.320   63.517  936.186   68.699   28.810   1.1023   30.110   1.1408 -1.299608 1.586353 
1 1 1  -22   27   14 o   11.550   0.7373  136.043   15.572  139.838   28.636  134.450   18.555   11.601   1.2342   11.500   0.8068 0.1010456 1.474540 
1 1 1  -22   27   15 o   7.7152   1.0202   63.962   14.395   63.428   25.227   64.220   17.528   7.5448   1.7112   7.8856   1.1114 -0.3408012 2.040449 
1 1 1  -22   27   16 o   7.4312   1.0226   55.586   14.573   78.670   24.333   42.676   18.197   8.6337   1.4092   6.2287   1.4822 2.404951 2.045202 
1 1 1  -22   27   17 o   12.377   0.8638  156.584   21.381   0.0000   0.0000  156.584   21.381  ?   ?    12.377   0.8638      ?      ? 
1 1 1  -22   27   18 o   10.948   0.8599  122.618   18.827   0.0000   0.0000  122.618   18.827  ?   ?    10.948   0.8599      ?      ? 
1 1 1  -22   27   19 o   5.2225   1.4139   30.014   15.131   0.0000   0.0000   30.014   15.131  ?   ?    5.2225   1.4139      ?      ? 
1 1 1  -22   27   20 o   2.9138   1.2672  -1.0374   13.783   0.0000   0.0000  -1.0374   13.783  ?   ?    2.9138   1.2672      ?      ? 
1 1 1  -22   27   21 o   17.485   1.1400  319.771   39.866   0.0000   0.0000  319.771   39.866  ?   ?    17.485   1.1400      ?      ? 
1 1 1  -22   27   22 o   15.351   0.7998  243.663   24.390  215.118   32.398  281.008   37.057   14.327   1.1306   16.375   1.1315 -2.047257 1.599567 
1 1 1  -22   27   23 o   4.8980   1.1616   21.065   10.578   18.139   11.531   36.597   26.569   4.1109   1.2723   5.6851   1.9439 -1.574275 2.323238 
1 1 1  -22   27   24 o   2.9231   1.1995   4.0051   11.222   4.0051   11.222   0.0000   0.0000   2.9231   1.1995  ?   ?       ?      ? 
1 1 1  -22   27   25 o   11.343   0.7155  131.892   16.232  131.892   16.232   0.0000   0.0000   11.343   0.7155  ?   ?       ?      ? 
1 1 1  -22   27   26 o   3.9242   1.0048   15.380   9.6191   15.997   11.404   13.861   17.906   3.8630   1.2729   3.9853   1.5550 -0.1222427 2.009616 
1 1 1  -22   27   27 o   9.7708   0.7439  100.671   14.142   97.650   17.939  105.631   22.987   9.6431   0.9301   9.8985   1.1611 -0.2553043 1.487750 
1 1 1  -22   27   28 o   6.7790   0.8862   55.455   11.368   81.030   15.569   26.253   16.636   8.7930   0.8853   4.7651   1.5354 4.027933 1.772316 
1 1 1  -22   27   29 o   10.509   0.6057  115.739   12.720  109.803   17.600  122.229   18.405   10.225   0.8606   10.793   0.8526 -0.5678625 1.211435 
1 1 1  -22   27   30 o   3.8533   1.0011   13.816   11.126   0.4669   16.573   24.767   15.010   3.1258   1.3737   4.5809   1.4565 -1.455077 2.002174 
1 1 1  -22   27   31 o   13.820   0.5649  200.874   15.602  192.321   22.040  209.464   22.087   13.510   0.8157   14.129   0.7816 -0.6187429 1.129719 
1 1 1  -22   27   32 o   4.3521   1.0103   21.243   10.917   34.170   15.889   9.6837   15.024   5.2598   1.4592   3.4444   1.3976 1.815400 2.020539 
1 1 1  -22   28    1 o   9.2579   0.8385   89.451   15.386   99.406   21.323   78.637   22.224   9.8255   1.0851   8.6904   1.2786 1.135064 1.677006 
1 1 1  -22   28    2 o   18.545   0.5510  347.637   20.390  318.839   27.860  380.853   29.921   17.719   0.7861   19.371   0.7723 -1.651836 1.102035 
1 1 1  -22   28    3 o   4.7443   1.1315   22.625   12.403   21.937   15.559   23.824   20.545   4.5951   1.4852   4.8935   1.7075 -0.2984471 2.263069 
1 1 1  -22   28    4 o   5.4298   1.0900   30.602   12.082   25.585   15.154   39.355   20.018   4.8838   1.4478   5.9758   1.6298 -1.092000 2.180059 
1 1 1  -22   28    5 o   4.0098   0.9891   4.9505   11.221 -11.1776   14.088   32.932   18.556   2.5244   1.1704   5.4952   1.5947 -2.970849 1.978130 
1 1 1  -22   28    6 o   6.2172   1.1523   36.074   14.019   65.532   25.664   23.545   16.738   7.6833   1.7137   4.7512   1.5410 2.932062 2.304636 
1 1 1  -22   28    7 o   7.2960   1.0904   69.311   14.964   27.694   27.187   87.397   17.923   5.3531   1.9532   9.2390   0.9700 -3.885837 2.180817 
1 1 1  -22   28    8 o   24.321   0.6740  624.105   30.081  554.851   52.866  657.262   36.579   23.172   1.1407   25.469   0.7181 -2.297335 1.347931 
1 1 1  -22   28    9 o   19.735   0.6831  411.178   25.256  360.632   42.539  438.694   31.386   18.678   1.1387   20.792   0.7548 -2.113413 1.366155 
1 1 1  -22   28   10 o   5.9684   1.1733   41.186   15.455   20.662   24.691   54.406   19.816   4.8684   1.8448   7.0684   1.4504 -2.199986 2.346693 
1 1 1  -22   28   11 o   15.222   0.8128  240.340   24.697  246.378   34.191  233.753   35.711   15.441   1.1072   15.003   1.1902 0.4384270 1.625518 
1 1 1  -22   28   12 o   10.014   1.1225  112.872   20.623  159.673   29.240   66.542   29.092   12.395   1.1795   7.6338   1.9101 4.761386 2.244957 
1 1 1  -22   28   13 o   13.662   0.8525  195.387   23.145  219.470   32.710  171.239   32.754   14.545   1.1245   12.779   1.2816 1.765933 1.704944 
1 1 1  -22   28   14 o   10.564   0.8989  116.616   18.865  136.272   27.596   99.369   25.849   11.420   1.2082   9.7075   1.3314 1.712682 1.797852 
1 1 1  -22   28   15 o   4.0613   1.1018   3.7654   14.099   29.950   21.774 -15.1408   18.502   5.2783   1.7598   2.8443   1.3263 2.434027 2.203675 
1 1 1  -22   28   16 o   3.1426   1.4495 -13.5616   21.198   0.0000   0.0000 -13.5616   21.198  ?   ?    3.1426   1.4495      ?      ? 
1 1 1  -22   28   17 o   13.660   1.1624  195.005   31.756   0.0000   0.0000  195.005   31.756  ?   ?    13.660   1.1624      ?      ? 
1 1 1  -22   28   18 o   3.2229   1.4653  -9.3372   20.650   0.0000   0.0000  -9.3372   20.650  ?   ?    3.2229   1.4653      ?      ? 
1 1 1  -22   28   19 o   15.378   1.2208  249.410   37.546   0.0000   0.0000  249.410   37.546  ?   ?    15.378   1.2208      ?      ? 
1 1 1  -22   28   20 o   3.5603   1.4502   7.1387   16.253   0.0000   0.0000   7.1387   16.253  ?   ?    3.5603   1.4502      ?      ? 
1 1 1  -22   28   21 o   4.8047   1.3104   18.628   18.608   34.205   26.758   4.0397   25.896   5.5390   1.9477   4.0704   1.7536 1.468630 2.620826 
1 1 1  -22   28   22 o   8.2018   1.2283   78.587   19.549   67.378   27.575   89.913   27.719   7.5241   1.8463   8.8794   1.6205 -1.355295 2.456612 
1 1 1  -22   28   23 o   4.8050   1.2487   24.467   15.866   28.697   20.460   18.089   25.126   5.0383   1.7059   4.5717   1.8240 0.4665775 2.497369 
1 1 1  -22   28   24 o   13.437   0.8538  195.886   22.742  201.531   30.561  188.882   34.044   13.730   1.1129   13.143   1.2951 0.5872898 1.707581 
1 1 1  -22   28   25 o   6.2501   0.8258   41.212   9.9736   34.204   12.770   52.175   15.971   5.5371   1.1886   6.9631   1.1468 -1.425959 1.651688 
1 1 1  -22   28   26 o   17.568   0.5202  319.487   18.225  330.586   25.134  307.183   26.464   17.916   0.7015   17.220   0.7684 0.6957493 1.040425 
1 1 1  -22   28   27 o   11.171   0.6338  134.034   13.834  155.606   18.876  109.004   20.332   12.235   0.7714   10.107   1.0058 2.128110 1.267553 
1 1 1  -22   28   28 o   12.351   0.6093  160.859   15.043  154.574   21.138  167.309   21.413   12.097   0.8737   12.604   0.8495 -0.5068007 1.218540 
1 1 1  -22   28   29 o   3.7570   1.0125   13.712   10.801   7.8261   16.136   18.491   14.539   3.4466   1.4287   4.0675   1.4352 -0.6208868 2.025071 
1 1 1  -22   28   30 o   3.9283   1.0303   16.773   10.746   17.916   15.799   15.788   14.659   4.0188   1.4853   3.8378   1.4283 0.1810179 2.060640 
1 1 1  -22   29    1 o   18.941   0.5746  366.811   21.705  339.189   30.942  393.570   30.455   18.221   0.8491   19.662   0.7744 -1.441452 1.149238 
1 1 1  -22   29    2 o   22.940   0.5356  535.355   24.541  499.589   34.476  572.091   34.940   22.152   0.7782   23.727   0.7363 -1.575020 1.071280 
1 1 1  -22   29    3 o   14.410   0.5909  212.835   16.875  219.441   22.625  204.551   25.335   14.685   0.7703   14.135   0.8962 0.5501518 1.181781 
1 1 1  -22   29    4 o   3.9466   1.0137   13.638   11.169   21.872   13.631  -3.1855   19.485   4.5241   1.3805   3.3692   1.4848 1.154926 2.027428 
1 1 1  -22   29    5 o   12.004   0.6035  146.148   14.398  125.091   19.549  171.115   21.287   11.056   0.8840   12.951   0.8218 -1.895007 1.207020 
1 1 1  -22   29    6 o   13.387   0.7114  176.495   18.055  210.572   32.014  160.600   21.865   14.243   1.1238   12.530   0.8725 1.712913 1.422745 
1 1 1  -22   29    7 o   4.4914   1.1086   20.204   13.150  -0.7838   24.113   29.087   15.688   3.8309   1.6710   5.1519   1.4573 -1.321016 2.217141 
1 1 1  -22   29    8 o   9.6384   0.9783  103.227   16.885   88.085   28.773  111.180   20.853   8.8929   1.6793   10.384   1.0041 -1.491177 1.956599 
1 1 1  -22   29    9 o   10.701   0.8517  122.256   17.350  110.299   28.460  129.328   21.888   10.196   1.3956   11.206   0.9766 -1.009979 1.703354 
1 1 1  -22   29   10 o   23.359   0.6654  575.794   28.813  518.424   49.879  604.526   35.298   22.332   1.1168   24.386   0.7238 -2.053621 1.330785 
1 1 1  -22   29   11 o   11.232   0.8261  137.823   17.092  113.460   28.993  150.799   21.159   10.330   1.4033   12.133   0.8720 -1.802476 1.652132 
1 1 1  -22   29   12 o   17.827   0.6383  323.102   21.252  335.089   37.725  317.530   25.721   17.986   1.0487   17.667   0.7279 0.3184013 1.276608 
1 1 1  -22   29   13 f   20.240   0.6198  411.551   23.674  446.377   41.619  394.892   28.785   20.783   1.0013   19.697   0.7307 1.085541 1.239546 
1 1 1  -22   29   14 o   11.817   0.7740  153.613   16.441  124.356   28.950  167.542   19.975   10.823   1.3374   12.810   0.7797 -1.987337 1.548088 
1 1 1  -22   29   15 o   13.266   0.6699  175.592   16.675  199.330   29.924  164.901   20.082   13.832   1.0817   12.700   0.7906 1.131903 1.339816 
1 1 1  -22   29   16 o   2.8801   1.2388   0.2705   12.882   0.0000   0.0000   0.2705   12.882  ?   ?    2.8801   1.2388      ?      ? 
1 1 1  -22   29   17 o   3.8781   1.4328   13.743   14.698   0.0000   0.0000   13.743   14.698  ?   ?    3.8781   1.4328      ?      ? 
1 1 1  -22   29   18 o   7.0141   1.7126   57.002   23.817   0.0000   0.0000   57.002   23.817  ?   ?    7.0141   1.7126      ?      ? 
1 1 1  -22   29   19 o   10.475   1.2876  117.672   26.977   0.0000   0.0000  117.672   26.977  ?   ?    10.475   1.2876      ?      ? 
1 1 1  -22   29   20 f   10.825   0.9520  126.680   20.378  153.203   29.830  103.473   27.904   11.943   1.2489   9.7069   1.4373 2.235983 1.904079 
1 1 1  -22   29   21 o   7.9500   1.2551   75.834   19.437   77.143   26.846   74.391   28.179   8.0668   1.7167   7.8332   1.8315 0.2335634 2.510217 
1 1 1  -22   29   22 o   4.1762   1.2419   10.421   17.554   12.828   25.993   8.4022   23.801   4.3255   1.8048   4.0269   1.7063 0.2986526 2.483763 
1 1 1  -22   29   23 o   7.1405   1.2434   63.094   17.694   69.778   23.514   54.368   26.866   7.7146   1.5772   6.5665   1.9226 1.148083 2.486799 
1 1 1  -22   29   24 o   7.5983   1.1736   69.025   17.158   68.021   22.502   70.419   26.520   7.6264   1.5285   7.5701   1.7813 0.5630732E-01 2.347248 
1 1 1  -22   29   25 o   11.080   0.9451  140.584   20.170  156.146   26.457  118.989   31.167   12.020   1.1005   10.140   1.5369 1.880646 1.890250 
1 1 1  -22   29   26 o   4.2115   1.1041   19.510   12.479   24.201   14.688   7.3389   23.659   4.5434   1.4404   3.8795   1.6737 0.6638632 2.208193 
1 1 1  -22   29   27 o   4.3150   1.0751   21.288   11.483   20.660   15.373   22.082   17.271   4.2494   1.4773   4.3806   1.5622 -0.1312051 2.150130 
1 1 1  -22   29   28 o   3.3652   0.9930   7.2453   11.117   8.5044   14.925   5.6766   16.660   3.3861   1.3857   3.3444   1.4228 0.4164410E-01 1.986075 
1 1 1  -22   29   29 o   5.9294   1.0387   42.378   12.476   29.994   16.582   58.530   18.939   4.8921   1.5277   6.9666   1.4077 -2.074526 2.077347 
1 1 1  -22   30    1 o   3.6273   1.0668   5.2777   12.839   8.2258   17.734   2.0309   18.611   3.7498   1.5195   3.5048   1.4977 0.2450151 2.133566 
1 1 1  -22   30    2 o   10.129   0.7086  104.667   14.233   87.889   19.035  125.939   21.433   9.2104   1.0334   11.048   0.9700 -1.837796 1.417289 
1 1 1  -22   30    3 o   6.5114   0.9726   45.842   12.083   42.738   15.578   50.529   19.145   6.2647   1.2864   6.7581   1.4591 -0.4933667 1.945212 
1 1 1  -22   30    4 o   7.5669   0.7744   59.457   11.702   57.652   16.029   61.518   17.123   7.4492   1.0759   7.6845   1.1141 -0.2352839 1.548784 
1 1 1  -22   30    5 o   15.086   0.7061  235.154   19.768  235.359   35.160  235.059   23.903   14.998   1.1722   15.174   0.7877 -0.1759911 1.412238 
1 1 1  -22   30    6 o   6.9729   1.1037   52.143   14.224   61.314   25.292   47.900   17.203   7.3287   1.7497   6.6171   1.3457 0.7116022 2.207370 
1 1 1  -22   30    7 o   4.3416   1.0926   16.672   13.679  -8.7807   23.202   30.234   16.936   3.4580   1.5647   5.2252   1.5255 -1.767278 2.185287 
1 1 1  -22   30    8 o   5.4069   1.1925   33.110   14.556   23.615   23.430   39.077   18.575   4.9130   1.8101   5.9008   1.5528 -0.9878182 2.384933 
1 1 1  -22   30    9 o   9.7464   0.8780  103.248   15.281   92.571   28.014  107.771   18.232   9.2540   1.5136   10.239   0.8903 -0.9848509 1.756072 
1 1 1  -22   30   10 o   6.0810   1.1101   34.252   13.312   67.522   24.509   20.331   15.854   7.7349   1.6355   4.4271   1.5016 3.307797 2.220267 
1 1 1  -22   30   11 o   8.9789   0.8964   84.106   14.925   88.939   26.877   81.951   17.947   9.0708   1.4815   8.8871   1.0097 0.1836615 1.792889 
1 1 1  -22   30   12 o   6.9290   1.0375   51.892   13.105   58.036   23.582   49.147   15.763   7.1210   1.6825   6.7371   1.2146 0.3838258 2.075087 
1 1 1  -22   30   13 o   8.7909   0.8559   79.901   14.128   87.156   25.047   76.516   17.110   9.0001   1.3915   8.5816   0.9969 0.4185286 1.711728 
1 1 1  -22   30   14 o   7.4724   1.0054   62.697   13.540   57.623   24.089   65.040   16.371   7.0510   1.7228   7.8937   1.0370 -0.8426318 2.010834 
1 1 1  -22   30   15 o   10.488   0.8737  113.562   18.327   0.0000   0.0000  113.562   18.327  ?   ?    10.488   0.8737      ?      ? 
1 1 1  -22   30   16 f   5.7190   1.2775   36.285   14.244   0.0000   0.0000   36.285   14.244  ?   ?    5.7190   1.2775      ?      ? 
1 1 1  -22   30   17 o   4.8530   1.3445   26.446   13.499   0.0000   0.0000   26.446   13.499  ?   ?    4.8530   1.3445      ?      ? 
1 1 1  -22   30   18 o   3.4853   1.3721   9.3382   14.044   0.0000   0.0000   9.3382   14.044  ?   ?    3.4853   1.3721      ?      ? 
1 1 1  -22   30   19 f   7.7458   1.5932   70.231   23.857   0.0000   0.0000   70.231   23.857  ?   ?    7.7458   1.5932      ?      ? 
1 1 1  -22   30   20 o   14.361   0.8319  221.238   23.809  247.332   35.276  199.403   32.268   15.145   1.1646   13.578   1.1882 1.566555 1.663792 
1 1 1  -22   30   21 o   11.068   0.9321  133.332   20.488  154.077   31.213  117.628   27.158   11.812   1.3213   10.325   1.3152 1.486717 1.864275 
1 1 1  -22   30   22 o   6.0318   1.2441   39.978   16.916   72.615   27.191   19.369   21.606   7.6519   1.8058   4.4116   1.7118 3.240375 2.488237 
1 1 1  -22   30   23 o   6.3086   1.2898   50.586   17.253   44.746   23.860   56.987   24.977   5.9248   1.8296   6.6924   1.8186 -0.7676034 2.579683 
1 1 1  -22   30   24 o   5.4559   1.1719   37.995   15.882   55.566   20.681   12.737   24.795   6.7641   1.5605   4.1477   1.7487 2.616384 2.343719 
1 1 1  -22   30   25 o   8.6177   1.1431   94.438   18.611  117.714   24.934   65.155   27.967   10.274   1.2135   6.9616   1.9376 3.312108 2.286195 
1 1 1  -22   30   26 o   8.4609   1.1200   89.710   17.946   99.334   23.448   76.102   27.881   9.3587   1.2527   7.5632   1.8569 1.795532 2.239961 
1 1 1  -22   30   27 o   4.3628   1.1587   18.947   15.649   38.133   21.194  -4.0493   23.203   5.3639   1.7334   3.3616   1.5380 2.002297 2.317345 
1 1 1  -22   31    1 o   4.4150   1.1165   18.212   12.894   9.3201   17.732   28.189   18.783   3.7828   1.5241   5.0472   1.6319 -1.264371 2.232992 
1 1 1  -22   31    2 o   11.055   0.6669  126.166   14.615  123.648   19.348  129.511   22.302   10.950   0.8835   11.160   0.9992 -0.2095089 1.333771 
1 1 1  -22   31    3 o   14.367   0.5537  211.663   15.887  199.570   22.518  223.649   22.418   13.947   0.8073   14.786   0.7581 -0.8395872 1.107426 
1 1 1  -22   31    4 o   4.4294   0.9928   21.102   10.165   27.000   13.870   14.259   14.942   4.9343   1.3612   3.9245   1.4456 1.009815 1.985595 
1 1 1  -22   31    5 o   3.9427   1.0989   9.2236   11.823   20.849   22.002   4.5041   14.019   4.6632   1.7470   3.2222   1.3334 1.441008 2.197709 
1 1 1  -22   31    6 o   13.782   0.7155  197.275   18.325  199.082   32.553  196.436   22.172   13.726   1.1858   13.838   0.8011 -0.1118431 1.431087 
1 1 1  -22   31    7 o   11.452   0.7920  136.632   17.329  142.098   29.358  133.710   21.467   11.546   1.2714   11.358   0.9450 0.1876869 1.584091 
1 1 1  -22   31    8 o   5.8897   1.1347   37.269   12.688   46.078   24.060   33.875   14.933   6.2696   1.8148   5.5098   1.3627 0.7598615 2.269488 
1 1 1  -22   31    9 o   3.3147   1.0079   1.9788   11.778 -11.9235   22.279   7.3717   13.876   3.2497   1.4942   3.3796   1.3530 -0.1298873 2.015757 
1 1 1  -22   31   10 o   6.0257   1.1034   41.156   12.694   41.606   23.091   40.962   15.197   5.9644   1.7916   6.0870   1.2885 -0.1226149 2.206772 
1 1 1  -22   31   11 o   5.2786   1.0829   33.695   11.911   19.894   23.838   38.287   13.751   4.6502   1.7998   5.9070   1.2048 -1.256875 2.165841 
1 1 1  -22   31   12 o   10.948   0.7545  124.743   15.306  130.192   27.524  122.304   18.416   11.017   1.2492   10.879   0.8464 0.1376915 1.508935 
1 1 1  -22   31   13 o   8.5274   0.8633   69.928   13.572  114.277   24.311   49.848   16.358   10.343   1.1752   6.7121   1.2650 3.630740 1.726663 
1 1 1  -22   31   14 o   10.140   0.7180  104.210   14.158  126.943   23.620   91.462   17.688   10.935   1.0800   9.3452   0.9464 1.590026 1.435950 
1 1 1  -22   31   15 o   3.3755   0.9131   3.6425   10.853 -26.1576   18.064   20.476   13.576   2.4504   1.1879   4.3006   1.3871 -1.850138 1.826217 
1 1 1  -22   31   16 o   8.1772   0.8094   69.578   12.997   84.743   20.954   60.095   16.570   8.8590   1.1826   7.4953   1.1053 1.363687 1.618756 
1 1 1  -22   31   17 o   17.255   0.5967  304.740   19.970  332.057   33.029  289.000   25.072   17.782   0.9288   16.729   0.7494 1.052740 1.193363 
1 1 1  -22   31   18 o   12.364   0.7735  164.817   18.981  181.937   26.406  146.516   27.301   13.095   1.0083   11.633   1.1734 1.461573 1.547085 
1 1 1  -22   31   19 o   6.7885   0.8819   47.778   10.736   42.793   12.645   60.651   20.318   6.3467   0.9962   7.2302   1.4555 -0.8834891 1.763727 
1 1 1  -22   31   20 f   6.4043   0.9808   56.524   11.509   67.146   13.382   26.341   22.558   8.0084   0.8355   4.8001   1.7747 3.208318 1.961530 
1 1 1  -22   31   21 o   3.0190   0.9533  -9.9668   13.558 -50.4399   23.891   9.2602   16.467   2.4709   1.2295   3.5671   1.4572 -1.096198 1.906537 
1 1 1  -22   31   22 o   10.774   0.9695  130.004   20.414  171.965   30.981   97.808   27.138   12.395   1.2497   9.1516   1.4827 3.243793 1.939082 
1 1 1  -22   31   23 o   9.6874   0.8516   97.666   15.184  124.393   28.709   87.287   17.891   10.383   1.3825   8.9915   0.9949 1.391804 1.703243 
1 1 1  -22   31   24 o   4.6963   1.0963   27.703   12.150   21.094   19.948   31.602   15.319   4.3125   1.6524   5.0802   1.4411 -0.7676330 2.192547 
1 1 1  -22   31   25 o   15.354   0.6819  259.210   19.881  243.202   33.024  268.311   24.899   14.768   1.1181   15.939   0.7811 -1.170380 1.363885 
1 1 1  -22   32    1 o   4.2537   1.1504   12.226   13.555   2.4457   16.707   31.072   23.191   3.3014   1.4151   5.2060   1.8142 -1.904667 2.300875 
1 1 1  -22   32    2 o   5.4688   1.0276   35.517   11.626   41.789   14.966   25.971   18.464   6.1235   1.2639   4.8140   1.6206 1.309528 2.055160 
1 1 1  -22   32    3 o   4.4953   1.0155   22.460   10.300   23.049   14.000   21.766   15.208   4.5406   1.4013   4.4500   1.4701 0.9063530E-01 2.031021 
1 1 1  -22   32    4 o   10.440   0.9429  130.120   16.132   96.332   29.732  144.216   19.204   9.0697   1.7016   11.810   0.8131 -2.740144 1.885880 
1 1 1  -22   32    5 o   3.5488   1.0609   5.3652   11.878   5.9718   22.499   5.1308   13.987   3.8753   1.6511   3.2224   1.3325 0.6529369 2.121747 
1 1 1  -22   32    6 o   4.3628   1.1361   13.512   13.316   35.349   22.541   1.8064   16.503   5.4721   1.7890   3.2535   1.4008 2.218579 2.272133 
1 1 1  -22   32    7 o   3.6760   1.0728   8.4830   12.126   3.3265   22.628   10.560   14.362   3.7659   1.6307   3.5861   1.3945 0.1798034 2.145700 
1 1 1  -22   32    8 o   3.9216   1.0738   13.791   11.903   2.0786   22.650   18.260   13.991   3.7124   1.6194   4.1309   1.4106 -0.4184954 2.147563 
1 1 1  -22   32    9 o   10.537   0.8069  119.470   15.465  117.656   28.194  120.251   18.496   10.326   1.3652   10.747   0.8605 -0.4212294 1.613757 
1 1 1  -22   32   10 o   5.7238   1.0711   40.400   12.113   29.806   22.754   44.589   14.310   5.0905   1.7955   6.3571   1.1685 -1.266632 2.142279 
1 1 1  -22   32   11 o   15.409   0.6653  241.637   18.819  269.710   34.968  230.192   22.328   15.882   1.1008   14.936   0.7475 0.9467783 1.330608 
1 1 1  -22   32   12 o   19.849   0.5049  406.082   19.987  441.964   28.358  370.660   28.175   20.745   0.6835   18.952   0.7433 1.792442 1.009789 
1 1 1  -22   32   13 o   11.623   0.6614  136.029   14.878  166.489   25.181  119.695   18.440   12.537   1.0043   10.710   0.8609 1.827117 1.322775 
1 1 1  -22   32   14 f   12.562   0.7567  168.784   18.986  171.162   26.307  166.200   27.429   12.679   1.0374   12.445   1.1020 0.2335749 1.513499 
1 1 1  -22   32   15 o   5.7725   1.1667   40.434   14.261   45.569   19.837   34.942   20.516   6.1665   1.5961   5.3785   1.7021 0.7879648 2.333364 
1 1 1  -22   32   16 o   8.7436   0.9029   84.339   15.767   78.921   21.695   90.403   22.954   8.4414   1.2850   9.0457   1.2688 -0.6042976 1.805841 
1 1 1  -22   32   17 o   6.5758   1.1400   53.660   15.051   62.463   20.338   43.001   22.378   7.3084   1.4426   5.8432   1.7656 1.465185 2.280066 
1 1 1  -22   32   18 o   4.0679   1.3408   18.674   12.653   18.674   12.653   0.0000   0.0000   4.0679   1.3408  ?   ?       ?      ? 
1 1 1  -22   32   19 o   5.0727   1.1546   29.268   11.450   29.268   11.450   0.0000   0.0000   5.0727   1.1546  ?   ?       ?      ? 
1 1 1  -22   32   20 o   3.0000   1.2914   2.4353   14.021   2.4353   14.021   0.0000   0.0000   3.0000   1.2914  ?   ?       ?      ? 
1 1 1  -22   32   21 o   6.2135   1.1077   49.286   13.719   53.493   17.565   42.706   21.968   6.7275   1.3524   5.6995   1.7548 1.028073 2.215471 
1 1 1  -22   32   22 o   7.7113   0.7915   66.063   12.170   73.196   17.648   59.595   16.806   8.1309   1.0852   7.2918   1.1524 0.8390818 1.582960 
1 1 1  -22   33    1 o   7.3306   0.8283   60.062   11.406   78.202   16.123   41.891   16.137   8.6191   0.9353   6.0422   1.3673 2.576866 1.656579 
1 1 1  -22   33    2 o   21.267   0.5255  467.159   22.327  468.812   32.337  465.652   30.864   21.287   0.7595   21.246   0.7263 0.4148865E-01 1.050941 
1 1 1  -22   33    3 o   3.6905   1.0035   11.564   10.793   3.9441   16.311   17.498   14.394   3.3191   1.4098   4.0619   1.4286 -0.7427998 2.007083 
1 1 1  -22   33    4 o   5.6777   1.1746   36.995   13.289   43.732   24.555   34.204   15.804   5.9311   1.8601   5.4244   1.4347 0.5066590 2.349121 
1 1 1  -22   33    5 o   3.8279   1.1166   9.8544   13.688   5.2411   22.535   12.552   17.231   3.8036   1.6372   3.8521   1.5187 -0.4845071E-01 2.233191 
1 1 1  -22   33    6 o   4.4832   1.1585   19.244   12.984   31.033   22.538   13.388   15.885   5.1344   1.7886   3.8320   1.4731 1.302327 2.317086 
1 1 1  -22   33    7 o   8.1255   0.9774   75.589   13.828   71.412   25.493   77.331   16.460   7.6943   1.7017   8.5567   0.9618 -0.8623633 1.954746 
1 1 1  -22   33    8 o   9.0337   1.0241  107.490   14.698   62.824   27.169  125.969   17.475   7.0549   1.8882   11.013   0.7934 -3.957730 2.048164 
1 1 1  -22   33    9 o   8.6654   0.9389   84.487   13.767   82.798   26.530   85.110   16.105   8.3276   1.6512   9.0032   0.8944 -0.6755953 1.877872 
1 1 1  -22   33   10 o   16.598   0.5160  284.391   17.113  296.008   24.858  273.925   23.593   16.915   0.7348   16.280   0.7246 0.6357479 1.031973 
1 1 1  -22   33   11 o   6.6713   0.8284   48.879   10.745   50.927   16.242   47.284   14.329   6.7165   1.2552   6.6260   1.0813 0.9054422E-01 1.656769 
1 1 1  -22   33   12 o   7.8073   0.8732   67.324   12.856   65.528   16.205   70.374   21.117   7.8126   1.0371   7.8020   1.4050 0.1053333E-01 1.746333 
1 1 1  -22   33   13 o   12.941   0.7359  180.532   19.020  190.121   26.849  170.874   26.946   13.314   1.0083   12.567   1.0721 0.7472391 1.471756 
1 1 1  -22   33   14 o   7.7749   1.0227   71.039   15.448   78.493   21.360   62.865   22.368   8.3695   1.2760   7.1804   1.5986 1.189069 2.045460 
1 1 1  -22   33   15 o   7.4140   1.0545   68.462   15.087   85.919   20.138   46.131   22.777   8.8432   1.1386   5.9848   1.7752 2.858387 2.108988 
1 1 1  -22   33   16 o   3.6708   1.0765   9.4750   12.982   7.1167   18.097   11.975   18.633   3.5325   1.4919   3.8091   1.5523 -0.2765644 2.152996 
1 1 1  -22   33   17 o   7.4502   1.4392   66.149   20.668   66.149   20.668   0.0000   0.0000   7.4502   1.4392  ?   ?       ?      ? 
1 1 1  -22   33   18 o   2.9283   1.1368   7.2478   9.5325   7.2478   9.5325   0.0000   0.0000   2.9283   1.1368  ?   ?       ?      ? 
1 1 1  -22   33   19 o   1.9683   0.9290  -8.9673   9.5604  -8.9673   9.5604   0.0000   0.0000   1.9683   0.9290  ?   ?       ?      ? 
1 1 1  -22   34    1 o   4.9163   1.0213   28.807   11.003   21.067   15.727   36.228   15.400   4.2997   1.4943   5.5330   1.3927 -1.233342 2.042667 
1 1 1  -22   34    2 o   5.9349   0.9263   40.115   11.086   55.226   16.300   27.109   15.122   7.0928   1.1491   4.7770   1.4532 2.315777 1.852622 
1 1 1  -22   34    3 o   10.008   0.6819  107.203   13.504  105.743   20.521  108.319   17.935   9.8982   1.0366   10.119   0.8862 -0.2203712 1.363792 
1 1 1  -22   34    4 o   5.0920   1.1929   32.506   14.107   25.308   25.191   35.795   17.027   4.7445   1.8463   5.4395   1.5111 -0.6950288 2.385859 
1 1 1  -22   34    5 o   6.6922   1.1417   55.178   14.595   54.141   25.018   55.714   17.969   6.4502   1.8458   6.9341   1.3442 -0.4839230 2.283419 
1 1 1  -22   34    6 o   4.8798   1.1724   26.868   12.975   36.679   22.917   22.239   15.741   5.3721   1.8055   4.3875   1.4962 0.9846139 2.344842 
1 1 1  -22   34    7 o   5.1805   1.1712   31.434   13.054   40.020   22.931   27.318   15.877   5.5813   1.8030   4.7796   1.4952 0.8016834 2.342314 
1 1 1  -22   34    8 o   2.8724   0.9068  -1.3305   10.232 -22.1248   21.687   4.6238   11.605   2.8149   1.3484   2.9298   1.2128 -0.1148899 1.813571 
1 1 1  -22   34    9 o   6.2967   0.8706   44.765   10.513   50.701   15.968   40.224   13.966   6.6613   1.2444   5.9321   1.2180 0.7291336 1.741221 
1 1 1  -22   34   10 o   5.4228   1.0839   36.385   12.193   38.356   15.485   33.168   19.780   5.6919   1.3756   5.1538   1.6754 0.5380650 2.167747 
1 1 1  -22   34   11 o   6.0981   1.0124   40.818   12.274   25.218   15.429   67.708   20.257   4.5958   1.4783   7.6005   1.3836 -3.004712 2.024809 
1 1 1  -22   34   12 o   3.7503   1.0880   11.173   13.049   8.9943   17.979   13.597   18.969   3.6054   1.5024   3.8952   1.5740 -0.2897918 2.175934 
1 1 1  -22   34   13 f   9.6581   0.8658  104.884   16.539   86.684   22.813  125.045   24.011   8.6960   1.3117   10.620   1.1304 -1.924248 1.731599 
1 1 1  -22   34   14 o   14.338   0.7197  224.084   20.620  213.342   28.511  235.865   29.858   13.976   1.0200   14.700   1.0156 -0.7246227 1.439387 
1 1 1  -22   34   15 o   5.5341   1.1587   39.790   13.818   43.421   19.030   35.741   20.098   5.8358   1.5881   5.2323   1.6877 0.6034851 2.317403 
1 1 1  -22   35    1 o   6.0569   0.9198   43.671   10.985   35.954   16.259   50.152   14.901   5.3930   1.4680   6.7207   1.1086 -1.327743 1.839578 
1 1 1  -22   35    2 o   9.5246   0.6672   97.391   12.671  108.316   18.658   88.039   17.262   10.027   0.9304   9.0217   0.9567 1.005765 1.334487 
1 1 1  -22   35    3 o   10.747   0.8424  130.605   16.769  127.617   29.373  132.050   20.424   10.413   1.4103   11.081   0.9216 -0.6670818 1.684757 
1 1 1  -22   35    4 o   5.3399   1.1980   35.963   13.814   41.437   23.864   33.204   16.941   5.5296   1.8423   5.1501   1.5318 0.3794932 2.395924 
1 1 1  -22   35    5 o   14.252   0.7456  228.429   19.470  207.312   34.090  238.652   23.720   13.468   1.2656   15.037   0.7887 -1.568801 1.491280 
1 1 1  -22   35    6 o   6.2832   1.0680   41.710   13.199   80.252   23.654   24.282   15.906   8.0959   1.5166   4.4705   1.5041 3.625458 2.135979 
1 1 1  -22   35    7 o   3.4637   1.0349   4.0560   11.237   19.263   21.375  -1.7524   13.210   4.2310   1.6841   2.6963   1.2034 1.534660 2.069883 
1 1 1  -22   35    8 o   7.9194   0.7477   70.172   11.595   58.646   17.035   80.122   15.827   7.2129   1.1809   8.6259   0.9174 -1.413050 1.495370 
1 1 1  -22   35    9 o   4.0538   1.0433   16.711   11.222   8.2637   14.669   28.633   17.427   3.3348   1.3703   4.7729   1.5736 -1.438114 2.086587 
1 1 1  -21    0    1 o   10.743   1.0158  123.905   19.792   95.976   28.206  150.997   27.780   9.3751   1.6594   12.111   1.1721 -0.000000 0.000000 
1 1 1  -21    0    2 o   48.976   0.9444  2408.72   92.341  2457.50  131.786  2361.67  129.427   49.464   1.3343   48.488   1.3369 -0.000000 0.000000 
1 1 1  -21    0    3 o   22.022   0.7364  488.563   32.210  493.772   47.127  483.997   44.125   22.128   1.0706   21.916   1.0116 -0.000000 0.000000 
1 1 1  -21    0    4 o   31.478   0.7728  995.351   48.491  1011.42   69.975  980.500   67.259   31.721   1.1060   31.235   1.0796 -0.000000 0.000000 
1 1 1  -21    0    5 o   16.545   0.7775  281.270   25.107  243.665   36.750  314.184   34.382   15.457   1.2057   17.633   0.9819 -0.000000 0.000000 
1 1 1  -21    0    6 o   21.356   0.7468  464.302   31.387  420.718   46.346  501.224   42.658   20.399   1.1442   22.313   0.9599 -0.000000 0.000000 
1 1 1  -21    0    7 o   8.2098   1.2806   72.661   17.845   93.811   30.198   61.311   22.121   9.1558   1.8638   7.2638   1.7566 -0.000000 0.000000 
1 1 1  -21    0    8 o   39.938   0.8342  1602.95   66.437  1578.97   95.621  1625.32   92.376   39.644   1.2085   40.232   1.1502 -0.000000 0.000000 
1 1 1  -21    0    9 o   28.830   0.7400  836.480   42.395  825.112   62.374  846.241   57.798   28.641   1.0925   29.020   0.9985 -0.000000 0.000000 
1 1 1  -21    0   10 o   26.573   0.7292  712.036   38.444  690.243   56.636  730.656   52.352   26.185   1.0857   26.961   0.9737 -0.000000 0.000000 
1 1 1  -21    0   11 o   58.630   1.0395  3452.79  121.647  3627.18  173.848  3285.49  170.276   60.087   1.4485   57.173   1.4914 -0.000000 0.000000 
1 1 1  -21    0   12 o   4.4443   1.4243   27.434   14.245   39.026   21.469   18.317   19.039   5.3099   2.1001   3.5786   1.9247 -0.000000 0.000000 
1 1 1  -21    0   13 f   27.411   0.7048  756.520   38.446  739.788   55.806  771.635   53.040   27.115   1.0325   27.706   0.9598 -0.000000 0.000000 
1 1 1  -21    0   14 o   13.946   0.7118  198.283   19.453  194.534   29.248  201.258   26.051   13.809   1.0740   14.083   0.9344 -0.000000 0.000000 
1 1 1  -21    0   15 o   2.7527   1.1883   6.1921   12.584   0.8331   19.096   10.306   16.730   2.5691   1.6461   2.9363   1.7142 -0.000000 0.000000 
1 1 1  -21    0   16 o   67.159   1.1398  4541.38  152.838  4721.39  217.903  4367.06  214.430   68.476   1.5930   65.841   1.6306 -0.000000 0.000000 
1 1 1  -21    0   17 o   8.3187   1.0620   79.261   14.894   59.562   22.422   94.818   19.926   7.0901   1.8295   9.5473   1.0791 -0.000000 0.000000 
1 1 1  -21    0   18 o   3.8175   1.3487   21.592   12.521   20.980   19.115   22.053   16.571   3.7754   1.9575   3.8596   1.8560 -0.000000 0.000000 
1 1 1  -21    0   19 o   43.125   0.8302  1869.56   71.454  1922.55  102.743  1819.93   99.439   43.717   1.1770   42.532   1.1710 -0.000000 0.000000 
1 1 1  -21    0   20 o   18.465   0.6525  345.995   23.837  316.799   34.371  373.052   33.087   17.694   0.9781   19.236   0.8640 -0.000000 0.000000 
1 1 1  -21    0   21 o   41.620   0.8125  1743.22   67.491  1750.87   96.962  1736.03   94.000   41.705   1.1645   41.535   1.1335 -0.000000 0.000000 
1 1 1  -21    0   22 o   7.9056   0.9989   70.058   13.748   59.508   20.720   78.356   18.377   7.1851   1.6565   8.6261   1.1168 -0.000000 0.000000 
1 1 1  -21    0   23 o   8.7694   0.8667   82.286   14.084   76.426   21.062   87.025   18.942   8.4115   1.3582   9.1273   1.0770 -0.000000 0.000000 
1 1 1  -21    0   24 o   12.366   0.7011  158.320   16.827  139.915   24.893  173.804   22.833   11.655   1.0899   13.077   0.8822 -0.000000 0.000000 
1 1 1  -21    0   25 o   2.6112   1.1076   3.1130   11.270   15.175   16.245  -8.0809   15.649   3.2574   1.7696   1.9651   1.3324 -0.000000 0.000000 
1 1 1  -21    0   26 o   31.186   0.7065  981.235   43.879  939.000   63.069  1020.86   61.086   30.524   1.0358   31.848   0.9610 -0.000000 0.000000 
1 1 1  -21    0   27 o   49.755   0.9122  2499.29   90.540  2402.87  129.088  2592.65  127.022   48.796   1.3250   50.713   1.2541 -0.000000 0.000000 
1 1 1  -21    0   28 o   14.995   0.6530  228.332   19.411  232.679   27.519  224.027   27.385   15.141   0.9165   14.850   0.9304 -0.000000 0.000000 
1 1 1  -21    0   29 o   40.844   0.8023  1682.78   65.417  1699.74   93.364  1666.42   91.686   41.045   1.1393   40.643   1.1299 -0.000000 0.000000 
1 1 1  -21    0   30 f   5.9466   1.2413   44.636   13.229   32.981   18.526   56.761   18.896   4.8337   1.9582   7.0594   1.5259 -0.000000 0.000000 
1 1 1  -21    0   31 f   6.5584   1.1739   53.833   13.720   30.325   19.237   78.173   19.575   4.5524   2.0101   8.5644   1.2130 -0.000000 0.000000 
1 1 1  -21    0   32 f   19.246   0.6495  374.759   24.866  370.054   35.305  379.390   35.028   19.123   0.9281   19.369   0.9088 -0.000000 0.000000 
1 1 1  -21    0   33 o   27.763   0.6843  778.071   37.876  804.848   53.655  751.474   53.475   28.245   0.9523   27.281   0.9830 -0.000000 0.000000 
1 1 1  -21    0   34 o   35.742   1.0691  1290.51   76.270   0.0000   0.0000  1290.51   76.270   35.742   1.0691   35.742   1.0691 -0.000000 0.000000 
1 1 1  -21    0   35 o   4.9439   2.1248   35.630   21.536   0.0000   0.0000   35.630   21.536   4.9439   2.1248   4.9439   2.1248 -0.000000 0.000000 
1 1 1  -21    0   36 o   18.980   0.9592  365.532   36.199   0.0000   0.0000  365.532   36.199   18.980   0.9592   18.980   0.9592 -0.000000 0.000000 
1 1 1  -21    0   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    0   38 o   2.7957   1.6888   8.0818   17.301   8.0818   17.301   0.0000   0.0000   2.7957   1.6888   2.7957   1.6888 -0.000000 0.000000 
1 1 1  -21    0   39 o   9.5904   1.1929   97.502   21.927   97.502   21.927   0.0000   0.0000   9.5904   1.1929   9.5904   1.1929 -0.000000 0.000000 
1 1 1  -21    0   40 o   5.8185   1.8559   43.899   19.027   43.899   19.027   0.0000   0.0000   5.8185   1.8559   5.8185   1.8559 -0.000000 0.000000 
1 1 1  -21    0   41 o   8.2674   1.0816   75.594   15.638   58.259   20.755   98.362   23.786   6.9805   1.7169   9.5542   1.3158 -0.000000 0.000000 
1 1 1  -21    0   42 o   18.584   0.6863  353.105   25.294  349.802   34.599  356.898   37.070   18.502   0.9405   18.665   0.9996 -0.000000 0.000000 
1 1 1  -21    0   43 o   8.0813   1.0673   73.246   15.374   68.787   20.326   79.207   23.503   7.8101   1.4475   8.3524   1.5688 -0.000000 0.000000 
1 1 1  -21    0   44 o   5.2441   1.4193   39.356   13.975   39.049   18.366   39.778   21.538   5.3170   1.8941   5.1711   2.1142 -0.000000 0.000000 
1 1 1  -21    0   45 o   24.547   0.6992  621.885   34.111  640.450   47.087  601.384   49.483   24.965   0.9461   24.129   1.0296 -0.000000 0.000000 
1 1 1  -21    0   46 o   3.3228   1.2947   17.239   12.970   22.183   17.004   10.361   20.055   3.6966   1.8623   2.9490   1.7992 -0.000000 0.000000 
1 1 1  -21    0   47 o   2.6699   1.1738   7.2542   12.515   8.3839   16.203   5.5838   19.703   2.6600   1.6202   2.6798   1.6990 -0.000000 0.000000 
1 1 1  -21    0   48 o   3.0835   1.2650   14.059   13.312   20.104   17.711   6.2094   20.181   3.4603   1.8579   2.7066   1.7174 -0.000000 0.000000 
1 1 1  -21    0   49 o   5.8792   1.5227   55.301   17.423   44.082   28.135   62.279   22.190   4.8783   2.4070   6.8802   1.8656 -0.000000 0.000000 
1 1 1  -21    1    1 o   12.765   0.6089  164.747   15.331  196.059   21.684  133.451   21.679   13.991   0.7749   11.539   0.9393 2.452288 1.217725 
1 1 1  -21    1    2 o   31.578   0.5476  998.667   34.582  990.964   48.842  1006.41   48.971   31.456   0.7764   31.700   0.7724 -0.2444649 1.095150 
1 1 1  -21    1    3 o   43.669   0.6235  1910.83   54.442  1954.09   77.082  1867.77   76.902   44.163   0.8727   43.175   0.8906 0.9882355 1.246903 
1 1 1  -21    1    4 o   52.569   0.6937  2770.13   72.933  2782.92  103.165  2757.35  103.120   52.690   0.9790   52.447   0.9831 0.2430916 1.387392 
1 1 1  -21    1    5 o   53.366   0.6978  2855.15   74.464  2903.92  105.273  2806.32  105.341   53.823   0.9780   52.909   0.9955 0.9145355 1.395501 
1 1 1  -21    1    6 o   52.498   0.6888  2762.81   72.316  2730.56  102.380  2794.93  102.161   52.191   0.9808   52.804   0.9674 -0.6133575 1.377598 
1 1 1  -21    1    7 o   51.001   0.6739  2607.10   68.741  2599.49   97.190  2614.72   97.240   50.926   0.9542   51.075   0.9519 -0.1493111 1.347857 
1 1 1  -21    1    8 o   48.356   0.6499  2343.35   62.849  2338.84   88.880  2347.86   88.885   48.309   0.9199   48.402   0.9182 -0.9325409E-01 1.299733 
1 1 1  -21    1    9 o   18.716   0.5106  350.710   19.110  339.532   26.848  362.187   27.206   18.414   0.7290   19.019   0.7152 -0.6049023 1.021286 
1 1 1  -21    1   10 o   41.144   0.5913  1696.03   48.651  1673.34   68.780  1718.74   68.825   40.868   0.8415   41.420   0.8308 -0.5516052 1.182525 
1 1 1  -21    1   11 o   36.194   0.5527  1312.31   39.998  1269.92   56.378  1355.29   56.756   35.605   0.7917   36.784   0.7715 -1.178909 1.105444 
1 1 1  -21    1   12 o   15.319   0.5009  235.051   15.342  229.331   21.662  240.808   21.733   15.132   0.7158   15.506   0.7008 -0.3745117 1.001714 
1 1 1  -21    1   13 o   21.581   0.4762  466.525   20.554  468.293   28.908  464.717   29.231   21.623   0.6684   21.540   0.6785 0.8323288E-01 0.9524924 
1 1 1  -21    1   14 o   19.181   0.4669  368.570   17.906  377.172   25.334  359.983   25.312   19.405   0.6528   18.957   0.6676 0.4480534 0.9337159 
1 1 1  -21    1   15 o   33.951   0.5244  1155.17   35.608  1161.47   50.392  1148.89   50.324   34.043   0.7401   33.858   0.7432 0.1851768 1.048833 
1 1 1  -21    1   16 o   33.940   0.5225  1154.54   35.465  1156.56   50.136  1152.52   50.174   33.969   0.7380   33.910   0.7398 0.5954742E-01 1.044936 
1 1 1  -21    1   17 o   22.118   0.4610  490.160   20.395  492.910   28.921  487.440   28.765   22.180   0.6520   22.057   0.6521 0.1234150 0.9220861 
1 1 1  -21    1   18 o   18.820   0.4582  354.948   17.246  354.328   24.347  355.572   24.432   18.804   0.6474   18.837   0.6485 -0.3292084E-01 0.9163487 
1 1 1  -21    1   19 o   33.076   0.5121  1097.28   33.872  1074.93   47.861  1119.70   47.944   32.738   0.7310   33.414   0.7174 -0.6766281 1.024209 
1 1 1  -21    1   20 o   19.276   0.4511  372.507   17.388  377.201   24.552  367.784   24.629   19.399   0.6328   19.154   0.6429 0.2444038 0.9021256 
1 1 1  -21    1   21 o   15.663   0.4550  245.981   14.253  242.637   20.115  249.353   20.198   15.556   0.6465   15.770   0.6404 -0.2142315 0.9100025 
1 1 1  -21    1   22 o   21.010   0.4510  442.658   18.948  443.638   26.659  441.657   26.937   21.034   0.6337   20.987   0.6418 0.4773903E-01 0.9019135 
1 1 1  -21    1   23 o   7.9044   0.6116   62.783   9.6675   61.163   13.613   64.431   13.732   7.8012   0.8725   8.0076   0.8574 -0.2063909 1.223277 
1 1 1  -21    1   24 o   5.2814   0.8346   29.279   8.5914   28.957   12.348   29.580   11.961   5.2509   1.2018   5.3119   1.1585 -0.6097651E-01 1.669275 
1 1 1  -21    1   25 o   7.9720   0.5982   64.013   9.5236   66.251   13.278   61.642   13.667   8.1172   0.8179   7.8267   0.8731 0.2904615 1.196352 
1 1 1  -21    1   26 o   8.2849   0.5939   69.448   9.7001   84.140   13.877   55.409   13.565   9.1514   0.7582   7.4185   0.9143 1.732920 1.187731 
1 1 1  -21    1   27 o   26.527   0.4686  706.171   24.859  695.205   35.088  717.221   35.223   26.320   0.6666   26.735   0.6587 -0.4146023 0.9371577 
1 1 1  -21    1   28 o   24.841   0.4609  619.644   22.895  605.729   32.243  633.796   32.516   24.559   0.6564   25.123   0.6471 -0.5640392 0.9217755 
1 1 1  -21    1   29 o   36.282   0.5307  1324.09   38.506  1300.50   54.450  1347.69   54.461   35.957   0.7571   36.607   0.7439 -0.6503029 1.061410 
1 1 1  -21    1   30 o   3.0555   0.8599   4.8831   7.9345   2.2763   11.701   7.1023   10.796   2.9303   1.2158   3.1806   1.2164 -0.2503345 1.719800 
1 1 1  -21    1   31 o   18.288   0.4536  336.071   16.588  343.487   23.406  328.587   23.513   18.492   0.6329   18.085   0.6501 0.4077206 0.9072637 
1 1 1  -21    1   32 o   12.540   0.4947  158.164   12.404  154.467   17.540  161.862   17.544   12.393   0.7077   12.688   0.6914 -0.2948389 0.9893525 
1 1 1  -21    1   33 o   12.022   0.6106  140.441   14.038  164.044   24.359  128.703   17.177   12.738   0.9562   11.305   0.7597 1.432386 1.221212 
1 1 1  -21    1   34 o   16.424   0.6802  273.333   22.316  261.515   31.800  284.800   31.325   16.068   0.9896   16.780   0.9334 -0.7119102 1.360338 
1 1 1  -21    1   35 o   9.6586   0.8678   95.193   16.691  107.339   24.024   83.860   23.205   10.263   1.1705   9.0544   1.2814 1.208429 1.735517 
1 1 1  -21    1   36 o   6.7629   1.1309   49.364   15.056   50.319   21.192   48.391   21.394   6.8325   1.5820   6.6932   1.6164 0.1392899 2.261743 
1 1 1  -21    1   37 o   19.358   0.6647  377.510   25.734  377.510   25.734   0.0000   0.0000   19.358   0.6647  ?   ?       ?      ? 
1 1 1  -21    1   38 o   8.6194   0.8626   76.504   14.837   71.664   21.166   81.179   20.802   8.3414   1.2688   8.8975   1.1690 -0.5560703 1.725196 
1 1 1  -21    1   39 o   4.5365   1.0727   18.325   12.624   2.8813   18.023   33.198   17.687   3.5428   1.4921   5.5302   1.5414 -1.987404 2.145336 
1 1 1  -21    1   40 o   4.1634   1.0343   16.746   10.623   12.128   17.612   19.387   13.319   4.0075   1.5482   4.3194   1.3719 -0.3118443 2.068551 
1 1 1  -21    1   41 f   4.7305   0.9586   24.150   9.6044   27.723   13.551   20.544   13.615   5.0478   1.3253   4.4131   1.3853 0.6347308 1.917144 
1 1 1  -21    1   42 o   13.184   0.5168  176.830   13.623  172.503   19.270  181.153   19.263   13.020   0.7400   13.348   0.7216 -0.3281412 1.033602 
1 1 1  -21    1   43 o   8.1194   0.6749   68.750   10.754   84.096   15.281   53.688   15.139   9.0545   0.8438   7.1843   1.0536 1.870155 1.349834 
1 1 1  -21    1   44 o   7.7682   0.6788   62.751   10.520   67.851   14.903   57.686   14.851   8.0948   0.9205   7.4415   0.9978 0.6532378 1.357597 
1 1 1  -21    1   45 o   4.9373   0.8855   27.226   9.4903   12.645   13.381   41.982   13.461   3.6779   1.3655   6.1966   1.1278 -2.518617 1.770967 
1 1 1  -21    1   46 o   7.3532   0.7098   57.416   10.407   54.427   15.022   60.175   14.432   7.1491   1.0506   7.5573   0.9549 -0.4081855 1.419692 
1 1 1  -21    1   47 o   9.3437   0.6107   91.651   11.404   86.988   15.848   96.660   16.424   9.0934   0.8714   9.5940   0.8559 -0.5005865 1.221470 
1 1 1  -21    1   48 o   3.5960   0.9020   11.879   8.9067   1.6501   12.580   22.158   12.612   2.8341   1.2216   4.3579   1.3274 -1.523781 1.803991 
1 1 1  -21    1   49 o   12.926   0.5584  176.511   14.345  177.996   21.526  175.324   19.240   12.936   0.8320   12.916   0.7448 0.2053738E-01 1.116703 
1 1 1  -21    2    1 o   10.327   0.6705  106.906   13.847  108.157   19.481  105.629   19.685   10.388   0.9377   10.266   0.9588 0.1226492 1.341065 
1 1 1  -21    2    2 o   16.727   0.5379  280.152   17.991  277.219   25.192  283.204   25.701   16.638   0.7571   16.816   0.7642 -0.1784229 1.075704 
1 1 1  -21    2    3 o   21.024   0.5159  442.370   21.686  427.035   30.323  458.426   31.028   20.651   0.7342   21.397   0.7251 -0.7458992 1.031852 
1 1 1  -21    2    4 o   23.827   0.5166  568.531   24.607  548.837   34.679  588.501   34.922   23.411   0.7407   24.243   0.7202 -0.8321133 1.033117 
1 1 1  -21    2    5 o   57.065   0.7288  3265.22   83.179  3257.86  117.455  3272.62  117.812   57.001   1.0303   57.130   1.0311 -0.1288185 1.457616 
1 1 1  -21    2    6 o   57.145   0.7292  3274.45   83.336  3282.99  117.860  3265.91  117.851   57.220   1.0299   57.070   1.0325 0.1494484 1.458332 
1 1 1  -21    2    7 o   26.594   0.5206  708.246   27.680  685.679   39.010  731.127   39.281   26.167   0.7454   27.021   0.7269 -0.8542080 1.041137 
1 1 1  -21    2    8 o   26.555   0.5151  706.402   27.341  680.761   38.706  731.938   38.627   26.073   0.7423   27.037   0.7143 -0.9636765 1.030167 
1 1 1  -21    2    9 o   33.711   0.5436  1138.30   36.646  1120.53   51.945  1155.90   51.706   33.448   0.7765   33.973   0.7610 -0.5247803 1.087216 
1 1 1  -21    2   10 o   44.009   0.6111  1940.76   53.782  1970.75   76.053  1910.77   76.064   44.349   0.8574   43.668   0.8709 0.6814919 1.222176 
1 1 1  -21    2   11 o   37.875   0.5631  1437.21   42.642  1388.09   60.078  1487.07   60.534   37.222   0.8070   38.528   0.7856 -1.306099 1.126237 
1 1 1  -21    2   12 f   37.492   0.5578  1408.36   41.821  1372.03   58.891  1445.32   59.401   37.003   0.7958   37.980   0.7820 -0.9767723 1.115684 
1 1 1  -21    2   13 o   44.388   0.6080  1975.75   53.971  1998.57   76.216  1952.81   76.437   44.646   0.8536   44.131   0.8660 0.5157776 1.215961 
1 1 1  -21    2   14 o   37.438   0.5509  1404.90   41.249  1396.31   58.252  1413.54   58.419   37.323   0.7804   37.553   0.7778 -0.2298889 1.101804 
1 1 1  -21    2   15 o   42.296   0.5863  1794.60   49.556  1704.90   69.924  1885.13   70.243   41.231   0.8480   43.361   0.8100 -2.130074 1.172647 
1 1 1  -21    2   16 o   32.346   0.5121  1048.63   33.132  1052.71   46.816  1044.53   46.895   32.410   0.7223   32.283   0.7263 0.1265717 1.024294 
1 1 1  -21    2   17 o   34.905   0.5262  1221.43   36.728  1202.72   51.816  1240.31   52.068   34.636   0.7480   35.174   0.7402 -0.5379295 1.052306 
1 1 1  -21    2   18 o   28.063   0.4850  789.442   27.223  788.830   38.488  790.054   38.511   28.053   0.6860   28.074   0.6859 -0.2177238E-01 0.9700654 
1 1 1  -21    2   19 o   4.0982   0.9023   16.211   8.5361   9.1811   12.013   23.381   12.132   3.4644   1.2923   4.7319   1.2596 -1.267521 1.804608 
1 1 1  -21    2   20 f   13.487   0.4697  182.357   12.668  184.538   17.990  180.212   17.840   13.567   0.6630   13.406   0.6653 0.1600962 0.9393054 
1 1 1  -21    2   21 o   4.5767   0.8437   21.389   8.3926   9.7350   11.767   33.458   11.974   3.4855   1.2830   5.6679   1.0960 -2.182412 1.687347 
1 1 1  -21    2   22 o   13.248   0.4662  175.946   12.351  171.700   17.253  180.408   17.689   13.084   0.6593   13.412   0.6594 -0.3276720 0.9324819 
1 1 1  -21    2   23 o   31.895   0.4982  1020.60   31.777  1012.26   44.835  1029.03   45.045   31.764   0.7058   32.026   0.7033 -0.2623806 0.9963238 
1 1 1  -21    2   24 o   21.837   0.4488  478.431   19.591  493.549   27.654  463.199   27.757   22.184   0.6233   21.489   0.6458 0.6951694 0.8975366 
1 1 1  -21    2   25 o   3.0809   0.8509   5.2718   7.7306   1.4029   10.865   9.2388   11.002   2.7834   1.1646   3.3783   1.2410 -0.5948799 1.701894 
1 1 1  -21    2   26 o   11.251   0.5002  127.513   11.203  113.722   15.878  141.187   15.810   10.640   0.7461   11.861   0.6665 -1.220788 1.000438 
1 1 1  -21    2   27 o   17.843   0.4491  319.788   16.003  338.742   22.575  300.641   22.690   18.377   0.6142   17.309   0.6554 1.067982 0.8982620 
1 1 1  -21    2   28 o   20.256   0.4451  412.058   18.022  418.262   25.236  405.600   25.745   20.413   0.6181   20.098   0.6405 0.3141441 0.8901044 
1 1 1  -21    2   29 o   10.770   0.5100  116.753   10.970  120.263   15.270  113.009   15.770   10.939   0.6979   10.600   0.7438 0.3386574 1.020006 
1 1 1  -21    2   30 o   2.3655   0.7585  -7.3140   7.9087  -2.3113   11.110 -12.4531   11.260   2.5867   1.1311   2.1443   1.0109 0.4423642 1.517000 
1 1 1  -21    2   31 o   30.453   0.4916  932.342   29.937  908.635   42.176  956.412   42.499   30.061   0.7015   30.844   0.6889 -0.7831917 0.9832219 
1 1 1  -21    2   32 o   13.906   0.4749  194.282   13.198  184.462   18.447  204.580   18.892   13.545   0.6809   14.267   0.6621 -0.7215872 0.9497420 
1 1 1  -21    2   33 f   26.743   0.5809  718.799   29.401  727.995   50.657  714.127   36.104   26.836   0.9438   26.649   0.6774 0.1874428 1.161751 
1 1 1  -21    2   34 o   32.598   0.6199  1063.72   38.260  1103.64   66.246  1043.74   46.866   33.001   1.0037   32.194   0.7279 0.8073463 1.239834 
1 1 1  -21    2   35 o   7.4557   1.0495   60.025   15.232   78.285   21.228   40.641   21.871   8.7574   1.2120   6.1539   1.7136 2.603486 2.098922 
1 1 1  -21    2   36 o   20.901   0.9447  442.949   39.491  442.949   39.491   0.0000   0.0000   20.901   0.9447  ?   ?       ?      ? 
1 1 1  -21    2   37 o   22.394   0.6673  505.277   29.887  505.277   29.887   0.0000   0.0000   22.394   0.6673  ?   ?       ?      ? 
1 1 1  -21    2   38 o   12.512   0.7152  159.830   17.856  148.324   25.347  171.165   25.158   12.054   1.0514   12.969   0.9700 -0.9145861 1.430461 
1 1 1  -21    2   39 o   3.7111   0.9963   3.1828   11.986   23.528   17.046 -16.7149   16.858   4.7730   1.5555   2.6493   1.2452 2.123647 1.992522 
1 1 1  -21    2   40 o   16.055   0.6012  267.920   18.137  245.628   30.815  279.735   22.435   15.480   0.9953   16.630   0.6745 -1.150055 1.202355 
1 1 1  -21    2   41 o   15.932   0.5848  256.661   17.898  266.885   30.025  251.025   22.291   16.135   0.9304   15.729   0.7086 0.4055281 1.169528 
1 1 1  -21    2   42 o   1.9557   0.6712 -21.7211   8.3899 -11.3806   11.768 -32.4094   11.964   2.2243   1.0439   1.6870   0.8441 0.5373247 1.342471 
1 1 1  -21    2   43 o   7.5238   0.7805   62.831   10.551   91.143   14.952   34.743   14.892   9.4395   0.7920   5.6080   1.3451 3.831491 1.560919 
1 1 1  -21    2   44 f   8.1600   0.6636   69.084   10.823   68.504   15.552   69.628   15.070   8.1208   0.9576   8.1992   0.9190 -0.7846165E-01 1.327209 
1 1 1  -21    2   45 o   12.367   0.5284  157.503   13.069  154.539   18.433  160.498   18.531   12.248   0.7525   12.487   0.7420 -0.2389364 1.056830 
1 1 1  -21    2   46 o   4.0549   0.9568   17.890   9.1075   17.351   12.874   18.430   12.886   4.0089   1.3532   4.1009   1.3532 -0.9193850E-01 1.913696 
1 1 1  -21    2   47 o   6.3415   0.8211   44.889   10.034   33.036   13.968   57.525   14.422   5.3400   1.3163   7.3430   0.9821 -2.002972 1.642265 
1 1 1  -21    2   48 o   3.8996   0.9814   12.795   10.067   28.849   16.372   3.0355   12.765   4.8728   1.5173   2.9265   1.2452 1.946322 1.962860 
1 1 1  -21    2   49 o   3.9615   1.1134   7.0037   11.278   37.332   25.125  -0.6495   12.621   5.2325   1.8823   2.6906   1.1899 2.541893 2.226888 
1 1 1  -21    3    1 o   28.503   0.5345  813.743   30.463  823.979   42.824  803.257   43.342   28.685   0.7465   28.320   0.7652 0.3640156 1.068991 
1 1 1  -21    3    2 o   62.192   0.7815  3881.54   97.132  3704.63  137.204  4059.29  137.529   60.767   1.1289   63.617   1.0809 -2.850864 1.562968 
1 1 1  -21    3    3 o   47.512   0.6535  2262.31   62.102  2258.66   87.736  2265.98   87.913   47.473   0.9241   47.550   0.9244 -0.7682419E-01 1.307074 
1 1 1  -21    3    4 o   28.744   0.5293  827.682   30.417  852.044   42.928  803.120   43.104   29.170   0.7358   28.318   0.7611 0.8512115 1.058614 
1 1 1  -21    3    5 o   44.998   0.6287  2029.14   56.578  2060.16   79.940  1998.00   80.087   45.344   0.8815   44.653   0.8968 0.6909332 1.257463 
1 1 1  -21    3    6 o   7.6458   0.8554   61.070   12.416   46.739   18.009   74.052   17.140   6.6972   1.3900   8.5944   0.9972 -1.897143 1.710702 
1 1 1  -21    3    7 o   52.131   0.6827  2724.35   71.176  2764.86  100.606  2683.77  100.709   52.520   0.9578   51.742   0.9732 0.7779083 1.365451 
1 1 1  -21    3    8 o   66.047   0.8045  4376.82  106.268  4337.06  150.181  4416.69  150.391   65.746   1.1421   66.348   1.1334 -0.6024933 1.609025 
1 1 1  -21    3    9 o   56.522   0.7173  3203.67   81.075  3261.74  114.682  3145.65  114.634   57.036   1.0054   56.009   1.0234 1.026848 1.434571 
1 1 1  -21    3   10 o   43.098   0.6057  1861.22   52.202  1834.87   73.699  1887.76   73.953   42.791   0.8611   43.405   0.8519 -0.6132813 1.211316 
1 1 1  -21    3   11 o   68.490   0.8237  4710.25  112.823  4666.25  159.392  4754.43  159.720   68.169   1.1691   68.812   1.1606 -0.6431427 1.647327 
1 1 1  -21    3   12 o   59.983   0.7446  3611.57   89.320  3561.93  126.045  3661.64  126.591   59.568   1.0580   60.398   1.0480 -0.8302116 1.489152 
1 1 1  -21    3   13 o   22.870   0.4778  523.906   21.852  522.070   30.696  525.794   31.116   22.829   0.6723   22.910   0.6791 -0.8088684E-01 0.9555676 
1 1 1  -21    3   14 o   22.321   0.4719  499.039   21.063  482.965   29.607  515.512   29.971   21.957   0.6742   22.685   0.6606 -0.7285938 0.9438854 
1 1 1  -21    3   15 o   27.556   0.4872  760.749   26.845  747.025   37.837  774.660   38.094   27.305   0.6929   27.806   0.6850 -0.5010853 0.9743081 
1 1 1  -21    3   16 o   9.7418   0.5816   95.581   11.156   74.975   15.490  117.786   16.080   8.6437   0.8961   10.840   0.7417 -2.196247 1.163206 
1 1 1  -21    3   17 o   22.296   0.4629  498.482   20.623  522.639   29.114  474.154   29.216   22.839   0.6374   21.752   0.6716 1.087475 0.9258729 
1 1 1  -21    3   18 o   5.4187   0.8488   30.772   8.9841   25.778   12.619   35.905   12.793   4.9622   1.2671   5.8752   1.1298 -0.9130282 1.697628 
1 1 1  -21    3   19 o   5.3501   0.8447   30.125   8.8357   34.757   12.405   25.357   12.588   5.7791   1.1137   4.9211   1.2703 0.8580422 1.689353 
1 1 1  -21    3   20 o   16.182   0.4537  262.362   14.675  249.528   20.495  275.865   21.023   15.776   0.6496   16.589   0.6337 -0.8126974 0.9074315 
1 1 1  -21    3   21 o   21.975   0.4522  484.195   19.867  468.974   27.987  499.656   28.207   21.626   0.6471   22.324   0.6318 -0.6976662 0.9043431 
1 1 1  -21    3   22 o   24.914   0.4621  622.574   23.018  603.947   32.493  641.337   32.611   24.539   0.6621   25.290   0.6448 -0.7501068 0.9241417 
1 1 1  -21    3   23 o   14.696   0.4617  216.714   13.563  222.258   19.040  211.003   19.325   14.888   0.6394   14.504   0.6662 0.3835554 0.9233948 
1 1 1  -21    3   24 o   19.814   0.4465  393.689   17.690  387.868   24.796  399.723   25.246   19.665   0.6305   19.963   0.6323 -0.2980843 0.8929139 
1 1 1  -21    3   25 o   14.397   0.4603  207.911   13.252  202.406   18.503  213.709   18.988   14.202   0.6515   14.593   0.6506 -0.3912277 0.9206840 
1 1 1  -21    3   26 o   30.383   0.4889  927.305   29.678  970.458   41.866  883.716   42.078   31.097   0.6732   29.669   0.7091 1.428055 0.9777511 
1 1 1  -21    3   27 o   15.606   0.4492  244.321   14.013  233.724   19.669  255.243   19.969   15.261   0.6444   15.950   0.6260 -0.6886349 0.8984017 
1 1 1  -21    3   28 o   10.390   0.5176  108.620   10.748  104.297   15.269  112.864   15.131   10.184   0.7497   10.597   0.7139 -0.4127836 1.035245 
1 1 1  -21    3   29 o   22.494   0.4553  508.217   20.482  515.083   28.935  501.323   28.997   22.647   0.6388   22.341   0.6489 0.3060780 0.9106136 
1 1 1  -21    3   30 o   2.4415   0.7755  -5.3793   7.9053  -7.0992   11.013  -3.5508   11.355   2.3320   1.0641   2.5510   1.1284 -0.2189312 1.550970 
1 1 1  -21    3   31 o   18.657   0.4543  349.857   16.921  323.780   23.788  376.565   24.074   17.950   0.6626   19.363   0.6216 -1.413624 0.9085696 
1 1 1  -21    3   32 o   29.513   0.5972  876.056   33.345  884.901   57.470  871.567   40.942   29.586   0.9712   29.440   0.6953 0.1460514 1.194490 
1 1 1  -21    3   33 o   18.659   0.5750  356.072   20.055  336.294   34.766  365.936   24.552   18.236   0.9532   19.081   0.6434 -0.8443642 1.149999 
1 1 1  -21    3   34 o   27.485   0.5957  767.138   30.837  748.666   53.145  776.514   37.863   27.190   0.9773   27.781   0.6815 -0.5905571 1.191425 
1 1 1  -21    3   35 o   24.809   0.6831  624.585   33.806  570.748   47.665  679.078   47.954   23.718   1.0048   25.899   0.9258 -2.181274 1.366278 
1 1 1  -21    3   36 o   25.059   0.6709  632.411   33.626  632.411   33.626   0.0000   0.0000   25.059   0.6709  ?   ?       ?      ? 
1 1 1  -21    3   37 f   30.704   0.7141  950.969   43.852  950.969   43.852   0.0000   0.0000   30.704   0.7141  ?   ?       ?      ? 
1 1 1  -21    3   38 o   14.213   0.7125  203.969   20.252  203.969   20.252   0.0000   0.0000   14.213   0.7125  ?   ?       ?      ? 
1 1 1  -21    3   39 o   10.132   0.7903  106.195   15.901   93.178   22.694  118.751   22.288   9.4984   1.1946   10.766   1.0351 -1.267146 1.580696 
1 1 1  -21    3   40 f   12.689   0.6402  166.845   15.435  155.984   25.778  172.916   19.272   12.318   1.0463   13.059   0.7378 -0.7409039 1.280315 
1 1 1  -21    3   41 o   7.9745   0.7842   64.642   12.066   70.743   20.242   61.280   15.028   8.2285   1.2300   7.7206   0.9732 0.5079813 1.568469 
1 1 1  -21    3   42 f   7.9426   0.6828   65.088   10.792   73.253   15.412   57.231   15.118   8.4446   0.9125   7.4406   1.0159 1.003966 1.365554 
1 1 1  -21    3   43 o   11.440   0.5543  134.800   12.553  113.821   17.831  155.411   17.675   10.530   0.8467   12.350   0.7156 -1.819966 1.108566 
1 1 1  -21    3   44 o   9.4609   0.7020   91.874   12.799   98.681   21.438   88.105   15.954   9.6821   1.1071   9.2396   0.8633 0.4425507 1.403925 
1 1 1  -21    3   45 o   6.9337   0.8715   51.140   11.429   59.088   19.135   46.733   14.250   7.2363   1.3724   6.6311   1.0745 0.6051345 1.742956 
1 1 1  -21    3   46 o   11.933   0.6217  143.829   14.362  169.574   24.190  129.814   17.848   12.682   0.9537   11.183   0.7980 1.499335 1.243496 
1 1 1  -21    3   47 o   8.7573   0.7245   80.792   12.254   88.592   20.473   76.437   15.296   9.0110   1.1360   8.5035   0.8994 0.5074530 1.448938 
1 1 1  -21    3   48 f   4.1965   1.0562   20.818   11.692  -0.4324   25.013   26.760   13.225   3.6360   1.6368   4.7571   1.3354 -1.121098 2.112417 
1 1 1  -21    4    1 o   45.901   0.6426  2111.36   58.977  2053.76   83.094  2169.83   83.722   45.269   0.9178   46.533   0.8996 -1.263653 1.285143 
1 1 1  -21    4    2 o   11.919   0.6077  142.300   14.481  140.987   20.156  143.702   20.818   11.863   0.8495   11.976   0.8692 -0.1131325 1.215384 
1 1 1  -21    4    3 o   17.611   0.5310  310.334   18.693  298.687   26.041  322.716   26.850   17.270   0.7539   17.951   0.7479 -0.6814423 1.061940 
1 1 1  -21    4    4 o   10.592   0.6361  113.142   13.383  125.922   18.693   99.701   19.169   11.211   0.8336   9.9732   0.9611 1.238299 1.272232 
1 1 1  -21    4    5 o   16.335   0.5361  266.677   17.498  280.957   25.436  253.848   24.108   16.749   0.7593   15.921   0.7571 0.8284721 1.072286 
1 1 1  -21    4    6 o   58.035   0.7369  3377.48   85.530  3370.59  120.835  3384.40  121.081   57.976   1.0421   58.094   1.0421 -0.1186104 1.473767 
1 1 1  -21    4    7 o   47.004   0.6412  2214.16   60.272  2233.45   85.158  2194.80   85.316   47.209   0.9019   46.798   0.9115 0.4113007 1.282318 
1 1 1  -21    4    8 o   16.690   0.5303  278.879   17.671  300.978   25.281  257.769   24.709   17.337   0.7291   16.043   0.7701 1.293921 1.060521 
1 1 1  -21    4    9 o   23.469   0.5038  551.514   23.646  558.829   33.575  544.315   33.307   23.623   0.7106   23.314   0.7143 0.3089581 1.007594 
1 1 1  -21    4   10 f   42.733   0.6022  1830.17   51.464  1846.96   72.650  1813.24   72.914   42.931   0.8461   42.536   0.8571 0.3948631 1.204383 
1 1 1  -21    4   11 o   47.100   0.6336  2224.19   59.670  2170.19   84.094  2278.95   84.682   46.523   0.9038   47.676   0.8881 -1.153687 1.267102 
1 1 1  -21    4   12 o   16.599   0.4954  275.753   16.438  264.203   22.856  288.129   23.659   16.240   0.7037   16.959   0.6975 -0.7196789 0.9908190 
1 1 1  -21    4   13 o   23.098   0.4786  534.453   22.110  532.750   31.144  536.184   31.394   23.061   0.6753   23.135   0.6785 -0.7400894E-01 0.9572438 
1 1 1  -21    4   14 o   7.9230   0.6757   63.861   10.506   77.464   14.795   50.024   14.922   8.7889   0.8417   7.0570   1.0572 1.731936 1.351364 
1 1 1  -21    4   15 o   28.762   0.4929  829.046   28.348  840.654   39.970  817.297   40.212   28.965   0.6900   28.559   0.7040 0.4064045 0.9857513 
1 1 1  -21    4   16 o   33.291   0.5189  1110.93   34.548  1105.50   48.686  1116.44   49.031   33.209   0.7330   33.373   0.7346 -0.1638374 1.037769 
1 1 1  -21    4   17 f   32.106   0.5084  1033.77   32.603  966.480   45.858  1102.55   46.361   31.047   0.7385   33.165   0.6990 -2.118185 1.016838 
1 1 1  -21    4   18 o   19.647   0.4554  386.817   17.889  375.990   25.131  397.940   25.471   19.368   0.6488   19.926   0.6391 -0.5580082 0.9107018 
1 1 1  -21    4   19 o   14.465   0.4642  209.591   13.424  203.808   18.670  215.781   19.316   14.258   0.6547   14.671   0.6583 -0.4126167 0.9284378 
1 1 1  -21    4   20 o   7.6308   0.6372   59.212   9.4789   43.506   13.237   75.744   13.581   6.5751   1.0066   8.6865   0.7817 -2.111410 1.274455 
1 1 1  -21    4   21 o   16.975   0.4474  288.847   15.186  286.314   21.204  291.515   21.759   16.899   0.6274   17.051   0.6381 -0.1520119 0.8948596 
1 1 1  -21    4   22 o   24.046   0.4589  579.816   22.069  572.062   31.131  587.649   31.289   23.884   0.6517   24.208   0.6463 -0.3237591 0.9178079 
1 1 1  -21    4   23 o   15.389   0.4522  237.592   13.912  243.719   19.554  231.312   19.797   15.591   0.6271   15.187   0.6518 0.4036303 0.9044800 
1 1 1  -21    4   24 o   14.848   0.4557  221.161   13.531  219.120   19.102  223.216   19.170   14.779   0.6463   14.916   0.6426 -0.1377602 0.9113677 
1 1 1  -21    4   25 o   2.1807   0.7127  -8.5306   7.3190  -6.8425   10.167 -10.3462   10.544   2.2311   1.0197   2.1303   0.9960 0.1007872 1.425433 
1 1 1  -21    4   26 f   26.119   0.4674  684.507   24.414  685.337   34.364  683.661   34.691   26.135   0.6574   26.102   0.6645 0.3291512E-01 0.9347716 
1 1 1  -21    4   27 o   18.018   0.4485  325.935   16.156  332.481   22.701  319.217   22.998   18.202   0.6236   17.833   0.6448 0.3689346 0.8970151 
1 1 1  -21    4   28 o   23.043   0.4540  533.164   20.920  528.140   29.507  538.243   29.666   22.933   0.6433   23.152   0.6407 -0.2187099 0.9079197 
1 1 1  -21    4   29 o   28.625   0.4811  823.377   27.546  818.341   38.856  828.465   39.056   28.537   0.6808   28.713   0.6801 -0.1761284 0.9622959 
1 1 1  -21    4   30 o   17.375   0.4521  303.074   15.704  294.636   21.937  311.944   22.492   17.126   0.6404   17.623   0.6382 -0.4961185 0.9041119 
1 1 1  -21    4   31 o   28.492   0.4819  815.976   27.458  802.391   38.669  829.791   38.996   28.252   0.6844   28.732   0.6786 -0.4795856 0.9637806 
1 1 1  -21    4   32 o   23.280   0.5648  548.794   24.906  537.102   42.466  554.924   30.751   23.062   0.9207   23.498   0.6543 -0.4364567 1.129513 
1 1 1  -21    4   33 o   24.224   0.5691  590.505   26.127  595.042   44.840  588.173   32.149   24.263   0.9240   24.185   0.6647 0.7795334E-01 1.138257 
1 1 1  -21    4   34 o   12.905   0.6312  172.721   15.269  154.978   25.931  182.138   18.891   12.359   1.0491   13.452   0.7022 -1.092944 1.262403 
1 1 1  -21    4   35 o   9.6104   0.7013   90.386   12.874  104.860   22.367   83.215   15.744   10.149   1.1019   9.0717   0.8678 1.077465 1.402571 
1 1 1  -21    4   36 o   15.484   0.9520  243.218   29.483  243.218   29.483   0.0000   0.0000   15.484   0.9520  ?   ?       ?      ? 
1 1 1  -21    4   37 o   4.2281   1.5765   14.788   17.874   14.788   17.874   0.0000   0.0000   4.2281   1.5765  ?   ?       ?      ? 
1 1 1  -21    4   38 o   16.036   0.9500  261.704   30.468  261.704   30.468   0.0000   0.0000   16.036   0.9500  ?   ?       ?      ? 
1 1 1  -21    4   39 o   25.096   0.5980  649.200   28.244  613.316   48.276  667.875   34.826   24.488   0.9857   25.705   0.6774 -1.217657 1.196053 
1 1 1  -21    4   40 o   7.3122   0.8862   56.503   12.066   56.383   20.227   56.570   15.035   7.2010   1.4546   7.4234   1.0126 -0.2224655 1.772346 
1 1 1  -21    4   41 o   17.685   0.5706  313.832   19.268  336.058   32.985  302.321   23.738   18.106   0.9109   17.264   0.6875 0.8415337 1.141224 
1 1 1  -21    4   42 o   4.5574   1.0191   22.720   10.732   13.126   17.783   28.215   13.459   4.0404   1.5571   5.0743   1.3153 -1.033941 2.038289 
1 1 1  -21    4   43 o   15.708   0.5973  254.427   17.905  249.642   30.019  257.069   22.307   15.529   0.9666   15.886   0.7021 -0.3575602 1.194638 
1 1 1  -21    4   44 o   8.1552   0.8294   74.183   12.222   61.844   20.325   81.171   15.296   7.4452   1.4167   8.8652   0.8627 -1.419923 1.658723 
1 1 1  -21    4   45 o   17.287   0.5868  310.786   19.282  308.379   32.651  312.075   23.894   17.134   0.9528   17.440   0.6850 -0.3059711 1.173538 
1 1 1  -21    4   46 o   15.898   0.4919  260.157   15.634  251.422   22.018  269.040   22.203   15.623   0.7046   16.173   0.6864 -0.5501652 0.9837056 
1 1 1  -21    4   47 o   2.9781   0.8560   3.0698   8.6585  -6.9091   12.450   12.418   12.050   2.4243   1.1155   3.5318   1.2986 -1.107437 1.711941 
1 1 1  -21    4   48 o   8.5388   0.7160   80.891   11.803   69.364   18.317   89.075   15.434   7.9030   1.1588   9.1745   0.8412 -1.271497 1.431930 
1 1 1  -21    5    1 o   56.995   0.7345  3257.72   83.726  3263.47  118.120  3251.92  118.696   57.046   1.0353   56.944   1.0422 0.1021423 1.469033 
1 1 1  -21    5    2 o   18.987   0.5263  361.029   19.980  349.525   28.127  372.746   28.387   18.682   0.7528   19.293   0.7357 -0.6112289 1.052575 
1 1 1  -21    5    3 o   39.619   0.5923  1572.51   46.930  1566.89   66.350  1578.14   66.388   39.548   0.8389   39.690   0.8363 -0.1419601 1.184544 
1 1 1  -21    5    4 o   16.676   0.5269  278.335   17.558  262.702   24.546  294.717   25.127   16.196   0.7578   17.155   0.7323 -0.9593735 1.053819 
1 1 1  -21    5    5 o   21.909   0.5163  480.822   22.613  474.557   32.307  486.839   31.663   21.769   0.7421   22.050   0.7180 -0.2809105 1.032546 
1 1 1  -21    5    6 o   36.663   0.5677  1346.48   41.627  1345.41   58.894  1347.56   58.845   36.648   0.8035   36.678   0.8022 -0.2937317E-01 1.135392 
1 1 1  -21    5    7 o   49.929   0.6655  2498.91   66.446  2456.00   93.793  2542.14   94.146   49.498   0.9474   50.360   0.9347 -0.8621445 1.330922 
1 1 1  -21    5    8 f   55.622   0.7108  3102.64   79.072  3099.02  111.705  3106.27  111.945   55.590   1.0047   55.655   1.0057 -0.6482697E-01 1.421593 
1 1 1  -21    5    9 o   31.153   0.5308  971.950   33.064  942.288   46.412  1002.52   47.116   30.670   0.7566   31.636   0.7447 -0.9658813 1.061601 
1 1 1  -21    5   10 f   12.885   0.5446  165.349   13.983  147.374   19.028  186.447   20.616   12.127   0.7845   13.642   0.7556 -1.514255 1.089227 
1 1 1  -21    5   11 o   33.429   0.5331  1119.73   35.643  1109.81   50.127  1129.88   50.693   33.280   0.7531   33.579   0.7548 -0.2993889 1.066271 
1 1 1  -21    5   12 o   32.688   0.5269  1070.55   34.428  1021.76   48.306  1120.92   49.081   31.930   0.7564   33.446   0.7337 -1.515722 1.053839 
1 1 1  -21    5   13 o   57.280   0.7176  3294.43   82.186  3206.87  115.896  3383.00  116.565   56.512   1.0254   58.048   1.0040 -1.536144 1.435119 
1 1 1  -21    5   14 o   41.924   0.5853  1762.56   49.068  1713.96   69.155  1811.83   69.633   41.340   0.8364   42.507   0.8191 -1.166393 1.170668 
1 1 1  -21    5   15 o   19.522   0.4651  381.858   18.158  384.226   25.512  379.427   25.849   19.584   0.6514   19.460   0.6642 0.1234093 0.9302672 
1 1 1  -21    5   16 f   6.0741   0.7776   37.963   9.1943   33.359   13.117   42.410   12.891   5.6511   1.1978   6.4972   0.9920 -0.8460588 1.555269 
1 1 1  -21    5   17 o   29.940   0.4946  898.635   29.612  874.305   41.693  923.397   42.063   29.530   0.7059   30.350   0.6930 -0.8191643 0.9892257 
1 1 1  -21    5   18 o   18.953   0.4544  360.018   17.223  357.595   24.196  362.506   24.522   18.888   0.6405   19.017   0.6447 -0.1289845 0.9087874 
1 1 1  -21    5   19 o   8.9887   0.5573   80.938   10.008   76.794   13.810   85.522   14.525   8.7468   0.7895   9.2306   0.7868 -0.4838076 1.114559 
1 1 1  -21    5   20 o   6.6101   0.7059   44.937   9.0336   50.216   12.553   39.267   13.010   7.0683   0.8880   6.1519   1.0977 0.9164314 1.411873 
1 1 1  -21    5   21 o   13.712   0.4609  188.346   12.628  177.436   17.569  200.009   18.165   13.301   0.6604   14.123   0.6431 -0.8218107 0.9218200 
1 1 1  -21    5   22 o   18.001   0.4475  325.173   16.098  333.992   22.500  315.926   23.041   18.253   0.6163   17.750   0.6490 0.5029030 0.8950611 
1 1 1  -21    5   23 o   26.617   0.4687  710.760   24.949  717.903   35.146  703.505   35.423   26.752   0.6569   26.481   0.6688 0.2711372 0.9374558 
1 1 1  -21    5   24 o   33.584   0.5105  1132.63   34.287  1129.08   48.260  1136.24   48.722   33.531   0.7196   33.636   0.7242 -0.1053391 1.020979 
1 1 1  -21    5   25 o   7.9725   0.5988   64.178   9.5091   67.654   13.115   60.325   13.808   8.2035   0.7993   7.7415   0.8918 0.4620724 1.197617 
1 1 1  -21    5   26 o   14.633   0.4638  214.965   13.566  221.962   19.111  207.857   19.261   14.874   0.6424   14.392   0.6692 0.4823246 0.9276060 
1 1 1  -21    5   27 o   15.317   0.4583  236.058   14.007  250.688   19.637  220.902   19.986   15.804   0.6213   14.831   0.6738 0.9733601 0.9165283 
1 1 1  -21    5   28 o   29.225   0.4831  858.417   28.226  876.873   39.757  839.659   40.081   29.544   0.6728   28.906   0.6933 0.6377945 0.9661163 
1 1 1  -21    5   29 o   8.4904   0.5987   72.491   10.153   69.761   13.935   75.580   14.823   8.3211   0.8373   8.6598   0.8558 -0.3386526 1.197317 
1 1 1  -21    5   30 o   23.471   0.4573  553.408   21.464  549.815   30.247  557.052   30.465   23.394   0.6465   23.548   0.6469 -0.1533852 0.9145245 
1 1 1  -21    5   31 o   30.430   0.5900  918.578   34.307  982.899   58.674  885.163   42.290   31.194   0.9405   29.666   0.7128 1.528513 1.180036 
1 1 1  -21    5   32 o   11.288   0.6288  129.342   13.505  126.177   22.789  131.056   16.767   11.165   1.0206   11.412   0.7346 -0.2471895 1.257506 
1 1 1  -21    5   33 o   10.957   0.6697  125.801   13.750  108.001   23.046  135.640   17.134   10.309   1.1177   11.606   0.7382 -1.296369 1.339484 
1 1 1  -21    5   34 o   28.006   0.6047  803.205   31.856  758.181   54.531  826.532   39.251   27.353   0.9968   28.659   0.6848 -1.306402 1.209360 
1 1 1  -21    5   35 o   18.589   0.5832  354.963   20.598  369.177   25.725  329.572   34.383   19.148   0.6717   18.030   0.9535 1.118549 1.166365 
1 1 1  -21    5   36 o   31.734   0.7312  1015.71   46.405  1015.71   46.405   0.0000   0.0000   31.734   0.7312  ?   ?       ?      ? 
1 1 1  -21    5   37 o   12.597   1.0167  161.611   25.615  161.611   25.615   0.0000   0.0000   12.597   1.0167  ?   ?       ?      ? 
1 1 1  -21    5   38 o   10.246   1.1218  107.676   22.988  107.676   22.988   0.0000   0.0000   10.246   1.1218  ?   ?       ?      ? 
1 1 1  -21    5   39 o   4.4944   1.1742   17.997   13.878   19.163   18.189   16.373   21.470   4.4972   1.6032   4.4917   1.7159 0.5440712E-02 2.348346 
1 1 1  -21    5   40 o   7.6491   0.8102   57.471   12.005   73.536   20.315   48.851   14.881   8.4145   1.2071   6.8836   1.0809 1.530894 1.620354 
1 1 1  -21    5   41 f   6.1487   0.9314   36.096   11.609   68.919   19.245   17.320   14.555   8.1269   1.1840   4.1705   1.4382 3.956321 1.862896 
1 1 1  -21    5   42 o   8.3056   0.8565   77.769   12.712   59.029   20.905   88.764   16.012   7.3059   1.4814   9.3053   0.8604 -1.999377 1.713077 
1 1 1  -21    5   43 o   5.7489   0.8903   36.220   10.007   28.166   13.863   44.981   14.460   5.0425   1.3485   6.4553   1.1628 -1.412813 1.780555 
1 1 1  -21    5   44 o   9.6457   0.5926   96.056   11.425   92.155   16.130   99.984   16.184   9.4433   0.8540   9.8481   0.8217 -0.4048157 1.185139 
1 1 1  -21    5   45 o   4.0464   0.9422   17.242   9.2525   9.6547   13.212   24.544   12.962   3.4394   1.3375   4.6534   1.3275 -1.214031 1.884486 
1 1 1  -21    5   46 o   8.3662   0.6398   73.542   10.704   71.937   15.092   75.167   15.185   8.2710   0.9123   8.4614   0.8973 -0.1904182 1.279666 
1 1 1  -21    5   47 o   4.6095   0.9965   22.797   10.089   35.871   16.456   14.922   12.772   5.4637   1.4726   3.7553   1.3430 1.708339 1.992983 
1 1 1  -21    5   48 o   4.3338   1.0278   21.943   10.361   24.291   16.292   20.348   13.426   4.4932   1.5222   4.1744   1.3814 0.3188262 2.055605 
1 1 1  -21    6    1 o   33.695   0.5602  1137.58   37.749  1153.04   53.169  1121.87   53.605   33.927   0.7836   33.464   0.8009 0.4629974 1.120489 
1 1 1  -21    6    2 o   26.367   0.5264  696.163   27.741  662.616   38.931  730.768   39.540   25.721   0.7568   27.013   0.7319 -1.291748 1.052800 
1 1 1  -21    6    3 o   29.824   0.5327  890.815   31.771  883.742   44.740  898.011   45.126   29.705   0.7531   29.943   0.7535 -0.2388229 1.065325 
1 1 1  -21    6    4 o   29.907   0.5328  895.815   31.865  889.591   45.006  902.072   45.124   29.803   0.7551   30.011   0.7518 -0.2085419 1.065507 
1 1 1  -21    6    5 o   28.872   0.5319  835.023   30.672  894.085   43.723  777.797   43.038   29.879   0.7317   27.866   0.7722 2.013115 1.063803 
1 1 1  -21    6    6 o   54.653   0.7062  2996.03   77.161  2887.00  108.881  3106.02  109.366   53.652   1.0147   55.655   0.9825 -2.003002 1.412450 
1 1 1  -21    6    7 o   8.2138   0.7961   71.036   12.187   49.529   17.593   90.879   16.898   6.9057   1.3220   9.5218   0.8874 -2.616135 1.592154 
1 1 1  -21    6    8 o   11.057   0.6059  122.310   13.352  125.273   19.823  119.850   18.065   11.179   0.8866   10.936   0.8260 0.2428284 1.211745 
1 1 1  -21    6    9 o   58.010   0.7313  3377.50   84.848  3361.33  119.851  3393.74  120.135   57.871   1.0355   58.149   1.0330 -0.2787895 1.462643 
1 1 1  -21    6   10 o   32.666   0.5303  1069.45   34.641  1084.25   48.774  1054.38   49.209   32.895   0.7414   32.437   0.7585 0.4577904 1.060657 
1 1 1  -21    6   11 o   19.379   0.4942  376.242   19.142  375.890   26.579  376.621   27.589   19.370   0.6861   19.388   0.7115 -0.1752090E-01 0.9884136 
1 1 1  -21    6   12 o   23.657   0.4884  560.451   23.098  551.777   32.112  569.750   33.249   23.468   0.6842   23.847   0.6971 -0.3783112 0.9767725 
1 1 1  -21    6   13 o   49.733   0.6516  2481.80   64.807  2435.62   91.314  2528.67   91.990   49.265   0.9268   50.200   0.9162 -0.9341888 1.303220 
1 1 1  -21    6   14 o   48.136   0.6355  2325.08   61.180  2310.61   86.307  2339.69   86.738   47.985   0.8993   48.286   0.8982 -0.3011551 1.271004 
1 1 1  -21    6   15 o   25.894   0.4794  671.862   24.824  666.772   34.907  677.070   35.308   25.795   0.6766   25.993   0.6792 -0.1982212 0.9587125 
1 1 1  -21    6   16 o   41.211   0.5751  1704.00   47.395  1674.90   66.842  1733.42   67.214   40.857   0.8180   41.566   0.8085 -0.7092247 1.150149 
1 1 1  -21    6   17 o   10.545   0.5289  111.556   11.148  112.469   15.568  110.595   15.971   10.589   0.7351   10.500   0.7606 0.8966732E-01 1.057730 
1 1 1  -21    6   18 o   22.723   0.4610  517.549   20.947  512.876   29.318  522.421   29.940   22.619   0.6481   22.828   0.6558 -0.2088318 0.9219906 
1 1 1  -21    6   19 o   13.351   0.4746  178.631   12.662  168.077   17.668  189.774   18.154   12.946   0.6824   13.757   0.6598 -0.8115053 0.9492171 
1 1 1  -21    6   20 o   29.299   0.4858  861.400   28.458  878.773   40.040  843.664   40.455   29.599   0.6764   28.999   0.6975 0.6001091 0.9716181 
1 1 1  -21    6   21 f   15.511   0.4564  241.055   14.152  231.476   19.706  251.256   20.336   15.193   0.6485   15.829   0.6423 -0.6362696 0.9127844 
1 1 1  -21    6   22 o   22.234   0.4506  495.603   20.030  478.511   28.105  513.243   28.553   21.844   0.6433   22.625   0.6310 -0.7800789 0.9011282 
1 1 1  -21    6   23 o   5.4087   0.8051   30.651   8.5960   38.277   11.992   22.591   12.328   6.1647   0.9726   4.6526   1.2832 1.512004 1.610198 
1 1 1  -21    6   24 o   12.396   0.4832  154.828   11.929  168.647   16.721  140.501   17.025   12.964   0.6449   11.828   0.7197 1.136187 0.9663777 
1 1 1  -21    6   25 o   25.966   0.4662  676.439   24.208  669.798   33.973  683.288   34.503   25.837   0.6574   26.095   0.6611 -0.2583866 0.9323672 
1 1 1  -21    6   26 o   10.314   0.5206  106.745   10.712   96.509   14.883  117.750   15.431   9.8003   0.7593   10.828   0.7125 -1.027993 1.041268 
1 1 1  -21    6   27 f   5.5112   0.7948   32.039   8.5969   42.233   12.094   21.627   12.223   6.4704   0.9346   4.5520   1.2859 1.918395 1.589604 
1 1 1  -21    6   28 o   6.9241   0.6588   48.105   9.0937   43.207   12.389   53.827   13.391   6.5430   0.9467   7.3051   0.9165 -0.7620835 1.317668 
1 1 1  -21    6   29 o   14.507   0.4679  211.420   13.574  209.095   19.080  213.802   19.314   14.426   0.6613   14.587   0.6620 -0.1613922 0.9357414 
1 1 1  -21    6   30 f   27.174   0.4720  741.958   25.649  729.854   36.040  754.381   36.511   26.949   0.6687   27.398   0.6663 -0.4495468 0.9439722 
1 1 1  -21    6   31 o   27.219   0.5968  741.282   30.402  763.039   53.771  731.059   36.860   27.472   0.9786   26.966   0.6835 0.5064297 1.193677 
1 1 1  -21    6   32 o   37.320   0.6604  1381.89   46.687  1486.89   81.411  1330.44   56.989   38.300   1.0628   36.341   0.7841 1.959610 1.320732 
1 1 1  -21    6   33 o   11.268   0.7512  127.920   16.929   0.0000   0.0000  127.920   16.929  ?   ?    11.268   0.7512      ?      ? 
1 1 1  -21    6   34 o   12.948   0.7111  168.835   18.416   0.0000   0.0000  168.835   18.416  ?   ?    12.948   0.7111      ?      ? 
1 1 1  -21    6   35 o   30.326   0.7099  934.284   43.037  967.918   60.930  900.795   60.797   30.879   0.9866   29.773   1.0210 1.105654 1.419790 
1 1 1  -21    6   36 o   13.108   0.9579  174.419   25.112  174.419   25.112   0.0000   0.0000   13.108   0.9579  ?   ?       ?      ? 
1 1 1  -21    6   37 o   8.5591   1.2369   75.306   21.174   75.306   21.174   0.0000   0.0000   8.5591   1.2369  ?   ?       ?      ? 
1 1 1  -21    6   38 o   14.955   0.7144  227.927   21.313  220.126   28.933  237.184   31.515   14.684   0.9852   15.226   1.0349 -0.5421705 1.428875 
1 1 1  -21    6   39 o   13.265   0.6646  181.604   16.053  184.360   19.196  175.193   29.276   13.494   0.7113   13.035   1.1229 0.4588251 1.329247 
1 1 1  -21    6   40 o   3.9260   1.0407   12.966   10.802   12.777   17.676   13.079   13.647   4.0401   1.5537   3.8120   1.3849 0.2281482 2.081335 
1 1 1  -21    6   41 o   14.791   0.5922  221.992   16.740  229.196   28.355  218.137   20.741   14.927   0.9498   14.654   0.7077 0.2737532 1.184429 
1 1 1  -21    6   42 o   18.873   0.5784  364.348   20.772  365.046   35.241  363.977   25.713   18.820   0.9363   18.926   0.6793 -0.1060963 1.156735 
1 1 1  -21    6   43 o   16.559   0.4881  279.436   16.164  283.906   22.903  275.000   22.816   16.693   0.6860   16.425   0.6946 0.2677002 0.9762269 
1 1 1  -21    6   44 o   9.5550   0.6110   94.919   11.489   74.754   15.964  116.588   16.548   8.4665   0.9427   10.644   0.7774 -2.177120 1.221925 
1 1 1  -21    6   45 o   12.935   0.5223  172.907   13.451  192.353   19.095  153.753   18.951   13.679   0.6980   12.190   0.7773 1.489091 1.044671 
1 1 1  -21    6   46 o   6.3680   0.8074   45.265   9.8511   33.316   13.968   57.088   13.895   5.3876   1.3092   7.3484   0.9455 -1.960784 1.614887 
1 1 1  -21    6   47 o   3.5905   0.8973   3.5785   9.6469   30.032   15.603 -12.7927   12.274   5.0010   1.4655   2.1800   1.0359 2.821031 1.794612 
1 1 1  -21    6   48 o   12.189   0.5696  156.169   13.843  172.060   20.495  142.836   18.773   12.758   0.8032   11.621   0.8077 1.137393 1.139132 
1 1 1  -21    7    1 o   21.119   0.5210  446.845   22.002  448.821   30.809  444.789   31.431   21.167   0.7278   21.071   0.7459 0.9621811E-01 1.042075 
1 1 1  -21    7    2 o   10.452   0.6522  109.631   13.616  111.291   18.857  107.823   19.680   10.536   0.8949   10.369   0.9490 0.1671028 1.304409 
1 1 1  -21    7    3 o   41.828   0.6092  1753.84   50.961  1777.76   72.046  1729.88   72.094   42.115   0.8554   41.542   0.8677 0.5724449 1.218433 
1 1 1  -21    7    4 o   40.176   0.5939  1617.93   47.716  1584.25   67.496  1651.57   67.465   39.757   0.8489   40.595   0.8310 -0.8378906 1.187872 
1 1 1  -21    7    5 o   24.114   0.5173  582.596   24.943  577.129   35.523  587.913   35.032   24.002   0.7400   24.226   0.7230 -0.2241688 1.034578 
1 1 1  -21    7    6 o   21.488   0.5093  462.723   21.879  451.882   31.098  473.348   30.788   21.239   0.7321   21.738   0.7081 -0.4998550 1.018565 
1 1 1  -21    7    7 f   16.428   0.5186  270.331   17.030  272.169   24.513  268.617   23.676   16.482   0.7436   16.375   0.7230 0.1070499 1.037142 
1 1 1  -21    7    8 o   25.138   0.5017  633.130   25.223  638.296   35.610  627.928   35.733   25.242   0.7054   25.035   0.7137 0.2063675 1.003424 
1 1 1  -21    7    9 o   40.223   0.5841  1622.23   46.980  1576.60   66.294  1668.26   66.587   39.654   0.8359   40.793   0.8162 -1.138828 1.168274 
1 1 1  -21    7   10 o   12.093   0.5640  146.348   13.605  143.247   18.491  150.008   20.089   11.955   0.7734   12.232   0.8212 -0.2770519 1.128030 
1 1 1  -21    7   11 o   23.707   0.4889  562.753   23.171  542.436   32.342  584.179   33.213   23.268   0.6950   24.147   0.6877 -0.8791733 0.9777429 
1 1 1  -21    7   12 o   59.021   0.7346  3499.49   86.685  3375.53  122.287  3624.70  122.896   57.967   1.0548   60.076   1.0228 -2.109581 1.469292 
1 1 1  -21    7   13 o   44.746   0.6095  2008.52   54.542  1973.96   76.789  2043.70   77.483   44.357   0.8656   45.135   0.8583 -0.7780151 1.219001 
1 1 1  -21    7   14 o   33.920   0.5284  1152.98   35.834  1107.25   50.135  1200.74   51.236   33.232   0.7543   34.608   0.7402 -1.376133 1.056859 
1 1 1  -21    7   15 o   15.564   0.4719  242.732   14.683  231.931   20.597  253.891   20.936   15.212   0.6770   15.917   0.6577 -0.7048941 0.9438479 
1 1 1  -21    7   16 o   24.586   0.4717  606.085   23.183  625.053   32.762  587.062   32.809   24.972   0.6560   24.199   0.6779 0.7727070 0.9433149 
1 1 1  -21    7   17 o   7.6110   0.6190   58.175   9.4174   57.915   13.097   58.453   13.552   7.5939   0.8623   7.6281   0.8883 -0.3422165E-01 1.237982 
1 1 1  -21    7   18 o   71.981   0.8521  5227.59  122.664  5133.37  173.144  5322.54  173.804   71.326   1.2138   72.637   1.1964 -1.311592 1.704274 
1 1 1  -21    7   19 o   5.5136   0.8119   31.083   8.8406   22.879   12.075   40.561   12.979   4.6802   1.2614   6.3470   1.0224 -1.666748 1.623756 
1 1 1  -21    7   20 o   38.482   0.5483  1486.82   42.198  1486.55   59.316  1487.09   60.046   38.479   0.7708   38.484   0.7801 -0.5214691E-02 1.096667 
1 1 1  -21    7   21 o   14.155   0.4660  200.919   13.190  199.904   18.430  201.985   18.884   14.119   0.6527   14.191   0.6653 -0.7249928E-01 0.9320160 
1 1 1  -21    7   22 o   5.2670   0.7661   30.495   8.6503   53.095   11.987   5.9366   12.495   7.2689   0.8245   3.2650   1.2914 4.003831 1.532186 
1 1 1  -21    7   23 o   7.4752   0.6496   58.053   9.3331   74.405   12.992   40.617   13.416   8.6060   0.7548   6.3445   1.0573 2.261536 1.299106 
1 1 1  -21    7   24 o   14.508   0.4633  212.418   13.362  234.212   18.648  189.421   19.157   15.280   0.6102   13.735   0.6974 1.545063 0.9266399 
1 1 1  -21    7   25 o   33.012   0.5072  1094.10   33.485  1090.05   47.056  1098.26   47.659   32.951   0.7140   33.073   0.7205 -0.1226044 1.014393 
1 1 1  -21    7   26 o   3.6838   0.8625   10.275   8.2298  -0.0118   11.163   22.525   12.181   2.7289   1.1629   4.6386   1.2740 -1.909656 1.724930 
1 1 1  -21    7   27 f   41.930   0.5785  1770.67   48.487  1841.88   68.619  1699.67   68.523   42.778   0.8020   41.083   0.8340 1.695335 1.157048 
1 1 1  -21    7   28 o   23.231   0.4671  542.006   21.694  547.115   31.226  537.238   30.162   23.335   0.6691   23.126   0.6521 0.2088795 0.9342965 
1 1 1  -21    7   29 o   6.0748   0.9109   38.357   10.426   41.172   17.226   36.730   13.097   6.2289   1.4150   5.9207   1.1475 0.3082585 1.821750 
1 1 1  -21    7   30 o   21.555   0.6485  466.805   27.958   0.0000   0.0000  466.805   27.958  ?   ?    21.555   0.6485      ?      ? 
1 1 1  -21    7   31 o   14.561   0.6707  213.146   19.532   0.0000   0.0000  213.146   19.532  ?   ?    14.561   0.6707      ?      ? 
1 1 1  -21    7   32 o   4.3726   1.3704   19.437   13.331   0.0000   0.0000   19.437   13.331  ?   ?    4.3726   1.3704      ?      ? 
1 1 1  -21    7   33 o   23.311   0.6586  546.552   30.706   0.0000   0.0000  546.552   30.706  ?   ?    23.311   0.6586      ?      ? 
1 1 1  -21    7   34 f   6.4142   1.0151   43.048   13.329   63.300   19.379   24.866   18.362   7.8699   1.2312   4.9584   1.6143 2.911577 2.030271 
1 1 1  -21    7   35 o   18.613   0.5638  343.885   20.232  328.254   25.185  372.328   33.974   18.049   0.6977   19.178   0.8858 -1.129017 1.127547 
1 1 1  -21    7   36 o   5.2623   1.0562   30.458   11.936   37.263   15.254   19.712   19.169   5.9055   1.3242   4.6190   1.6460 1.286542 2.112499 
1 1 1  -21    7   37 o   32.443   0.7372  1063.42   47.833  1063.42   47.833   0.0000   0.0000   32.443   0.7372  ?   ?       ?      ? 
1 1 1  -21    7   38 o   29.501   0.6190  873.330   34.339  850.544   41.722  921.179   60.460   28.994   0.7195   30.007   1.0074 -1.012924 1.237970 
1 1 1  -21    7   39 o   7.0608   1.0044   56.079   12.444   59.646   14.672   46.935   23.490   7.6344   0.9609   6.4872   1.7640 1.147212 2.008745 
1 1 1  -21    7   40 o   15.209   0.6017  242.550   17.372  213.851   28.553  259.415   21.889   14.421   0.9900   15.998   0.6841 -1.577855 1.203379 
1 1 1  -21    7   41 o   17.847   0.5757  322.111   19.621  336.177   33.371  314.678   24.258   18.088   0.9224   17.605   0.6890 0.4835854 1.151319 
1 1 1  -21    7   42 o   5.4608   0.9841   31.415   10.941   46.043   17.077   21.230   14.250   6.4666   1.3634   4.4550   1.4194 2.011621 1.968138 
1 1 1  -21    7   43 o   14.182   0.6027  204.414   16.431  217.451   27.645  197.293   20.432   14.474   0.9550   13.890   0.7355 0.5832062 1.205379 
1 1 1  -21    7   44 o   7.5872   0.6937   60.844   10.352   48.320   14.528   73.761   14.755   6.7518   1.0759   8.4226   0.8759 -1.670881 1.387365 
1 1 1  -21    7   45 o   2.6383   0.8255  -2.1533   8.6250  -0.2363   11.978  -4.2173   12.429   2.7137   1.1808   2.5630   1.1538 0.1506763 1.650903 
1 1 1  -21    7   46 o   6.3395   0.8155   44.662   10.015   52.758   14.165   36.571   14.161   7.0283   1.0077   5.6507   1.2824 1.377590 1.630967 
1 1 1  -21    7   47 o   5.6855   0.9437   37.009   10.650   50.254   16.197   26.921   14.136   6.6092   1.2715   4.7619   1.3947 1.847337 1.887308 
1 1 1  -21    7   48 o   3.6694   0.9780   11.243   9.8802   23.683   16.147   3.7975   12.492   4.4186   1.5153   2.9203   1.2367 1.498377 1.955938 
1 1 1  -21    8    1 o   22.009   0.5200  486.110   22.855  510.854   32.075  460.590   32.574   22.581   0.7102   21.438   0.7597 1.142563 1.040014 
1 1 1  -21    8    2 o   28.501   0.5342  814.262   30.441  829.555   42.843  798.671   43.260   28.772   0.7445   28.230   0.7662 0.5423851 1.068358 
1 1 1  -21    8    3 o   59.105   0.7507  3507.88   88.745  3496.21  125.318  3519.62  125.693   59.006   1.0619   59.203   1.0615 -0.1972733 1.501498 
1 1 1  -21    8    4 o   48.044   0.6547  2315.60   62.907  2295.88   88.929  2335.36   88.998   47.839   0.9295   48.250   0.9223 -0.4107590 1.309376 
1 1 1  -21    8    5 o   20.973   0.5113  440.588   21.445  451.510   30.623  430.077   30.042   21.228   0.7213   20.718   0.7250 0.5101795 1.022693 
1 1 1  -21    8    6 f   17.916   0.5192  321.618   18.602  322.044   26.550  321.206   26.071   17.927   0.7405   17.904   0.7281 0.2272797E-01 1.038463 
1 1 1  -21    8    7 o   61.230   0.7645  3765.97   93.616  3732.75  132.156  3799.42  132.630   60.958   1.0840   61.502   1.0783 -0.5434380 1.528944 
1 1 1  -21    8    8 o   16.184   0.5147  262.419   16.659  264.479   23.796  260.439   23.328   16.246   0.7324   16.122   0.7235 0.1241760 1.029486 
1 1 1  -21    8    9 o   49.668   0.6574  2475.40   65.304  2475.32   92.258  2475.48   92.450   49.668   0.9287   49.669   0.9307 -0.1228333E-02 1.314804 
1 1 1  -21    8   10 o   25.168   0.4990  634.035   25.096  597.459   34.924  673.085   36.086   24.418   0.7151   25.918   0.6962 -1.500763 0.9980215 
1 1 1  -21    8   11 o   49.212   0.6507  2430.37   64.035  2367.12   90.229  2494.56   90.892   48.565   0.9290   49.859   0.9115 -1.293575 1.301456 
1 1 1  -21    8   12 o   29.952   0.5089  898.869   30.469  861.109   42.682  938.106   43.510   29.310   0.7281   30.594   0.7111 -1.284012 1.017725 
1 1 1  -21    8   13 o   14.989   0.4988  224.870   14.921  220.597   20.356  229.833   21.935   14.836   0.6860   15.142   0.7243 -0.3055115 0.9976314 
1 1 1  -21    8   14 o   35.657   0.5388  1274.81   38.385  1199.51   53.767  1353.07   54.817   34.582   0.7774   36.733   0.7462 -2.151237 1.077537 
1 1 1  -21    8   15 o   9.6844   0.5702   94.051   11.040   91.097   15.384   97.188   15.853   9.5277   0.8073   9.8412   0.8055 -0.3134727 1.140422 
1 1 1  -21    8   16 o   36.124   0.5388  1309.10   38.925  1279.68   54.698  1339.30   55.405   35.712   0.7658   36.536   0.7582 -0.8236885 1.077670 
1 1 1  -21    8   17 o   19.901   0.4640  398.857   18.374  439.955   25.775  356.390   26.200   20.951   0.6151   18.851   0.6949 2.100372 0.9280820 
1 1 1  -21    8   18 o   18.016   0.4539  325.947   16.330  340.069   22.830  311.151   23.368   18.418   0.6198   17.614   0.6633 0.8036499 0.9077904 
1 1 1  -21    8   19 o   32.646   0.5093  1070.11   33.233  1100.57   46.695  1038.84   47.310   33.119   0.7049   32.173   0.7352 0.9468002 1.018595 
1 1 1  -21    8   20 o   6.6568   0.7275   47.196   9.0307   59.391   12.341   33.138   13.250   7.6903   0.8024   5.6233   1.2137 2.066996 1.454958 
1 1 1  -21    8   21 o   13.377   0.4697  179.493   12.554  179.388   17.360  179.609   18.175   13.374   0.6490   13.381   0.6792 -0.6369591E-02 0.9393917 
1 1 1  -21    8   22 f   6.0645   0.7538   37.696   8.9202   37.756   12.156   37.626   13.130   6.1211   0.9930   6.0079   1.1343 0.1132679 1.507546 
1 1 1  -21    8   23 o   20.627   0.4599  427.153   18.966  419.422   27.026  434.655   26.621   20.442   0.6610   20.813   0.6396 -0.3703575 0.9197756 
1 1 1  -21    8   24 o   31.707   0.5056  1009.42   32.046  1051.82   45.529  967.789   45.115   32.369   0.7033   31.045   0.7266 1.323940 1.011197 
1 1 1  -21    8   25 o   13.379   0.4947  179.065   13.213  193.106   19.375  166.855   18.067   13.868   0.6986   12.891   0.7008 0.9771910 0.9894665 
1 1 1  -21    8   26 o   43.861   0.7375  1960.24   60.704  1898.82  105.136  1990.95   74.349   43.257   1.2153   44.465   0.8360 -1.207973 1.475060 
1 1 1  -21    8   27 o   26.318   0.5812  696.656   28.792  699.775   50.055  695.114   35.199   26.331   0.9505   26.305   0.6691 0.2667999E-01 1.162355 
1 1 1  -21    8   28 o   18.228   0.5508  327.813   18.966  354.553   33.307  314.982   23.072   18.750   0.8882   17.707   0.6515 1.042599 1.101524 
1 1 1  -21    8   29 o   12.904   0.5960  169.158   14.616  163.476   24.671  172.231   18.142   12.720   0.9698   13.089   0.6930 -0.3692598 1.191966 
1 1 1  -21    8   30 o   13.922   0.6700  194.808   18.656   0.0000   0.0000  194.808   18.656  ?   ?    13.922   0.6700      ?      ? 
1 1 1  -21    8   31 o   15.035   0.6702  227.252   20.153   0.0000   0.0000  227.252   20.153  ?   ?    15.035   0.6702      ?      ? 
1 1 1  -21    8   32 o   20.229   0.5963  400.149   22.138  445.444   41.301  381.888   26.224   20.973   0.9846   19.484   0.6729 1.488829 1.192598 
1 1 1  -21    8   33 o   4.5986   1.1712   18.133   11.479   17.611   27.304   18.245   12.652   4.9567   1.9241   4.2406   1.3361 0.7160749 2.342458 
1 1 1  -21    8   34 o   26.684   0.5901  718.771   29.840  717.000   36.732  722.207   51.171   26.681   0.6884   26.688   0.9587 -0.6956100E-02 1.180227 
1 1 1  -21    8   35 o   6.5796   0.9519   47.243   12.027   54.439   15.623   36.775   18.843   7.3114   1.0684   5.8479   1.5756 1.463507 1.903725 
1 1 1  -21    8   36 o   22.796   0.5749  520.587   24.977  509.018   30.793  542.837   42.704   22.468   0.6853   23.125   0.9233 -0.6565895 1.149845 
1 1 1  -21    8   37 o   12.396   0.7136  162.494   16.102  171.903   19.490  142.262   28.580   13.038   0.7474   11.754   1.2157 1.284170 1.427121 
1 1 1  -21    8   38 o   12.243   0.6681  153.558   15.102  154.372   18.199  151.758   27.065   12.345   0.7371   12.141   1.1146 0.2039881 1.336271 
1 1 1  -21    8   39 o   8.0489   0.8225   63.060   12.590   55.023   15.230   80.402   22.372   7.3150   1.0410   8.7828   1.2736 -1.467771 1.644941 
1 1 1  -21    8   40 o   9.0010   0.7957   78.999   13.299   71.135   15.767   98.390   24.759   8.3211   0.9474   9.6809   1.2787 -1.359767 1.591467 
1 1 1  -21    8   41 o   4.3474   1.0197   15.265   10.846   33.442   17.799   4.5297   13.679   5.4822   1.5528   3.2127   1.3220 2.269441 2.039336 
1 1 1  -21    8   42 o   8.2596   0.8274   75.620   12.277   63.032   20.663   82.488   15.263   7.5586   1.4189   8.9607   0.8516 -1.402061 1.654893 
1 1 1  -21    8   43 o   4.2050   1.0369   18.310   10.654   14.547   17.538   20.511   13.412   4.0635   1.5512   4.3465   1.3763 -0.2830505 2.073701 
1 1 1  -21    8   44 o   2.5219   0.7983  -4.4904   8.4407   0.6200   11.895  -9.6736   11.979   2.7589   1.1885   2.2850   1.0661 0.4739540 1.596604 
1 1 1  -21    8   45 o   6.4136   0.7985   44.904   10.003   47.793   14.074   41.954   14.219   6.6948   1.0511   6.1324   1.2023 0.5623822 1.597011 
1 1 1  -21    8   46 o   2.8960   0.8558   1.0552   9.2030 -15.0211   15.059   10.638   11.627   2.4195   1.1490   3.3726   1.2687 -0.9531128 1.711690 
1 1 1  -21    8   47 f   11.366   0.5985  137.704   13.404  129.031   20.346  144.354   17.816   10.986   0.9260   11.746   0.7584 -0.7597370 1.196968 
1 1 1  -21    9    1 o   36.368   0.5743  1325.95   41.755  1279.71   58.722  1373.24   59.384   35.725   0.8219   37.010   0.8023 -1.284950 1.148517 
1 1 1  -21    9    2 o   16.613   0.5291  276.882   17.561  286.780   24.608  266.610   25.068   16.917   0.7273   16.309   0.7685 0.6077251 1.058141 
1 1 1  -21    9    3 f   25.866   0.5173  670.645   26.731  630.392   37.599  711.788   38.012   25.080   0.7496   26.653   0.7131 -1.572807 1.034583 
1 1 1  -21    9    4 o   9.3270   0.6943   87.234   12.929   94.692   18.593   80.251   17.991   9.7135   0.9571   8.9405   1.0062 0.7729521 1.388657 
1 1 1  -21    9    5 o   51.522   0.6817  2664.33   70.248  2636.88   99.251  2691.90   99.441   51.256   0.9682   51.789   0.9601 -0.5335922 1.363492 
1 1 1  -21    9    6 o   26.887   0.5190  724.635   27.906  713.989   39.670  735.065   39.262   26.691   0.7431   27.084   0.7248 -0.3925171 1.038087 
1 1 1  -21    9    7 o   29.822   0.5249  891.297   31.308  892.422   44.356  890.180   44.196   29.840   0.7432   29.803   0.7415 0.3734589E-01 1.049837 
1 1 1  -21    9    8 o   19.635   0.5003  386.382   19.641  376.811   27.778  395.952   27.776   19.391   0.7162   19.879   0.6986 -0.4874058 1.000552 
1 1 1  -21    9    9 o   44.240   0.6162  1963.41   54.521  1959.32   76.900  1967.55   77.311   44.194   0.8700   44.286   0.8729 -0.9230804E-01 1.232406 
1 1 1  -21    9   10 o   23.692   0.4895  562.557   23.188  564.835   32.432  560.176   33.165   23.742   0.6830   23.643   0.7014 0.9943581E-01 0.9789923 
1 1 1  -21    9   11 o   18.227   0.4849  332.338   17.649  322.735   24.184  343.280   25.815   17.946   0.6738   18.507   0.6974 -0.5610485 0.9697320 
1 1 1  -21    9   12 o   35.514   0.5430  1264.56   38.541  1203.24   54.055  1327.97   54.966   34.637   0.7803   36.391   0.7552 -1.754322 1.085914 
1 1 1  -21    9   13 o   4.7616   0.9159   21.786   9.4512   10.952   12.516   36.161   14.417   3.6448   1.3260   5.8784   1.2638 -2.233671 1.831793 
1 1 1  -21    9   14 o   13.055   0.5180  172.467   13.401  188.339   18.356  154.351   19.611   13.707   0.6696   12.403   0.7906 1.304276 1.036060 
1 1 1  -21    9   15 o   34.603   0.5286  1200.71   36.574  1159.84   51.160  1243.43   52.305   34.001   0.7523   35.206   0.7428 -1.205421 1.057271 
1 1 1  -21    9   16 o   32.767   0.5150  1076.87   33.732  1025.58   47.282  1130.04   48.139   31.971   0.7394   33.563   0.7171 -1.591921 1.030072 
1 1 1  -21    9   17 o   42.434   0.5836  1808.31   49.517  1757.89   69.614  1859.96   70.450   41.834   0.8320   43.034   0.8185 -1.200485 1.167169 
1 1 1  -21    9   18 o   55.309   0.6949  3078.89   76.872  3050.39  108.347  3107.77  109.084   55.051   0.9841   55.567   0.9815 -0.5162582 1.389899 
1 1 1  -21    9   19 o   28.772   0.4884  830.476   28.100  837.284   39.609  823.577   39.872   28.891   0.6855   28.652   0.6958 0.2388077 0.9767366 
1 1 1  -21    9   20 o   28.208   0.4830  798.317   27.242  811.214   38.405  785.256   38.648   28.438   0.6752   27.977   0.6907 0.4606819 0.9659410 
1 1 1  -21    9   21 o   26.972   0.5920  733.961   29.944  723.841   52.205  738.923   36.556   26.808   0.9737   27.137   0.6736 -0.3283157 1.183938 
1 1 1  -21    9   22 o   21.499   0.5617  464.536   22.767  464.875   39.425  464.367   27.887   21.486   0.9175   21.511   0.6482 -0.2589417E-01 1.123339 
1 1 1  -21    9   23 o   28.973   0.6070  853.067   32.906  819.716   57.229  869.540   40.220   28.515   1.0035   29.432   0.6833 -0.9177704 1.214027 
1 1 1  -21    9   24 o   16.758   0.5621  279.137   17.714  291.334   31.154  273.309   21.534   17.012   0.9157   16.504   0.6524 0.5078564 1.124283 
1 1 1  -21    9   25 o   12.598   0.5928  159.822   14.221  159.587   24.108  159.948   17.611   12.577   0.9584   12.618   0.6979 -0.4013443E-01 1.185553 
1 1 1  -21    9   26 o   13.848   0.5977  197.740   15.272  180.889   26.881  205.772   18.558   13.381   1.0044   14.314   0.6482 -0.9330721 1.195460 
1 1 1  -21    9   27 f   29.460   0.6151  893.963   33.812  819.839   58.327  931.482   41.497   28.475   1.0242   30.445   0.6815 -1.970474 1.230201 
1 1 1  -21    9   28 o   26.571   0.4807  709.528   25.537  729.232   36.287  690.194   35.945   26.937   0.6736   26.204   0.6859 0.7333298 0.9613037 
1 1 1  -21    9   29 o   32.921   0.6272  1080.39   39.016  1132.99   68.001  1054.58   47.637   33.466   1.0160   32.376   0.7357 1.090244 1.254374 
1 1 1  -21    9   30 o   16.823   0.6061  275.727   18.714  309.936   34.986  262.015   22.150   17.504   0.9994   16.143   0.6861 1.360928 1.212211 
1 1 1  -21    9   31 f   37.264   0.6648  1389.03   46.820  1448.86   81.448  1359.51   57.218   37.793   1.0775   36.734   0.7788 1.059467 1.329537 
1 1 1  -21    9   32 o   35.042   0.6443  1213.32   42.677  1327.24   75.011  1158.80   51.894   36.174   1.0368   33.910   0.7652 2.264420 1.288591 
1 1 1  -21    9   33 o   17.198   0.5948  304.679   19.567  321.154   24.731  277.103   31.995   17.860   0.6924   16.537   0.9674 1.323195 1.189621 
1 1 1  -21    9   34 f   14.739   0.5970  218.860   16.852  216.934   20.964  222.377   28.331   14.670   0.7145   14.807   0.9567 -0.1365271 1.194060 
1 1 1  -21    9   35 o   15.578   0.5891  247.647   17.609  253.515   22.144  237.557   29.039   15.857   0.6982   15.298   0.9491 0.5597248 1.178292 
1 1 1  -21    9   36 o   16.378   0.5966  275.027   18.600  283.005   23.206  260.697   31.102   16.749   0.6928   16.007   0.9715 0.7414379 1.193220 
1 1 1  -21    9   37 o   3.2556   0.9045   2.8800   9.6789 -10.9204   14.143   15.035   13.274   2.5466   1.1779   3.9646   1.3731 -1.418055 1.809086 
1 1 1  -21    9   38 f   17.027   0.6230  300.858   19.387  309.444   23.328  281.686   34.858   17.495   0.6667   16.559   1.0526 0.9367123 1.245944 
1 1 1  -21    9   39 o   15.157   0.6255  231.261   17.448  226.067   20.830  243.476   31.944   14.936   0.6973   15.378   1.0387 -0.4415064 1.251017 
1 1 1  -21    9   40 o   20.566   0.5941  425.160   22.795  412.677   27.479  452.704   40.818   20.167   0.6813   20.965   0.9735 -0.7979355 1.188205 
1 1 1  -21    9   41 o   10.314   0.7445  118.679   13.961   86.230   23.192  137.122   17.484   9.0310   1.2840   11.596   0.7539 -2.564993 1.488967 
1 1 1  -21    9   42 o   4.9373   1.0487   26.216   10.866   30.764   18.068   23.639   13.601   5.2364   1.5875   4.6382   1.3708 0.5981917 2.097424 
1 1 1  -21    9   43 o   2.5038   0.8131  -8.2237   9.3777 -20.3603   16.023  -1.9000   11.566   2.4073   1.1547   2.6003   1.1451 -0.1930900 1.626181 
1 1 1  -21    9   44 o   5.1632   0.8949   30.125   9.2249   25.395   12.948   35.001   13.147   4.7300   1.3190   5.5963   1.2098 -0.8662763 1.789816 
1 1 1  -21    9   45 f   7.2411   0.7661   56.198   10.991   55.639   14.571   56.936   16.741   7.2330   1.0073   7.2492   1.1547 -0.1617956E-01 1.532297 
1 1 1  -21    9   46 o   12.461   0.5810  163.722   14.415  149.827   20.680  176.852   20.103   11.910   0.8682   13.012   0.7725 -1.102005 1.162089 
1 1 1  -21    9   47 o   4.5929   1.0376   15.015   12.632  -5.6466   15.753   52.226   21.140   2.7762   1.2690   6.4095   1.6418 -3.633345 2.075114 
1 1 1  -21   10    1 o   24.228   0.5235  588.210   25.362  579.281   35.497  597.522   36.250   24.040   0.7383   24.416   0.7424 -0.3752403 1.046981 
1 1 1  -21   10    2 o   18.787   0.5219  353.802   19.574  326.052   27.427  382.608   27.944   18.035   0.7604   19.539   0.7151 -1.504362 1.043810 
1 1 1  -21   10    3 o   41.107   0.6018  1694.82   49.455  1630.57   69.540  1760.56   70.346   40.318   0.8624   41.897   0.8395 -1.579678 1.203543 
1 1 1  -21   10    4 o   33.712   0.5537  1139.52   37.330  1123.50   52.874  1155.45   52.713   33.475   0.7898   33.949   0.7764 -0.4741631 1.107445 
1 1 1  -21   10    5 o   50.224   0.6704  2531.99   67.344  2517.15   95.066  2546.94   95.412   50.076   0.9492   50.372   0.9471 -0.2959290 1.340881 
1 1 1  -21   10    6 o   18.363   0.5147  337.972   18.894  337.982   27.175  337.962   26.287   18.363   0.7400   18.364   0.7157 -0.8563995E-03 1.029477 
1 1 1  -21   10    7 o   8.0082   0.7335   65.426   11.509   50.805   16.387   79.657   16.167   7.1072   1.1529   8.9091   0.9073 -1.801935 1.467082 
1 1 1  -21   10    8 o   7.8999   0.7289   62.505   11.385   76.361   16.667   50.386   15.588   8.7207   0.9556   7.0792   1.1010 1.641499 1.457840 
1 1 1  -21   10    9 o   22.507   0.4911  507.569   22.101  496.001   30.994  519.536   31.525   22.246   0.6966   22.768   0.6923 -0.5219631 0.9821156 
1 1 1  -21   10   10 o   3.1689   0.9111   3.5434   9.1657   7.1342   12.774  -0.2669   13.159   3.3816   1.3151   2.9563   1.2613 0.4252391 1.822164 
1 1 1  -21   10   11 o   25.885   0.4940  671.228   25.566  648.462   35.647  695.340   36.686   25.433   0.7008   26.337   0.6965 -0.9036560 0.9880247 
1 1 1  -21   10   12 f   39.129   0.5681  1536.13   44.444  1482.95   62.461  1590.66   63.253   38.441   0.8124   39.816   0.7943 -1.374622 1.136212 
1 1 1  -21   10   13 o   24.622   0.4843  607.368   23.806  558.627   33.169  659.143   34.186   23.602   0.7027   25.642   0.6666 -2.039206 0.9685665 
1 1 1  -21   10   14 f   30.609   0.5080  939.270   31.082  897.173   43.472  983.297   44.457   29.906   0.7268   31.311   0.7099 -1.404755 1.015991 
1 1 1  -21   10   15 o   30.659   0.5115  943.158   31.358  958.727   44.252  927.453   44.444   30.914   0.7157   30.404   0.7309 0.5104523 1.022957 
1 1 1  -21   10   16 f   7.2804   0.7271   53.755   10.469   50.437   15.745   56.384   14.016   7.0733   1.1130   7.4875   0.9359 -0.4141998 1.454203 
1 1 1  -21   10   17 o   35.708   0.6621  1287.36   44.387  1268.72   77.206  1296.56   54.249   35.478   1.0881   35.939   0.7547 -0.4609642 1.324229 
1 1 1  -21   10   18 o   51.487   0.8190  2679.03   79.330  2660.21  137.659  2688.40   97.069   51.274   1.3424   51.700   0.9388 -0.4259720 1.638074 
1 1 1  -21   10   19 o   25.878   0.5850  676.951   28.448  660.390   49.262  685.237   34.846   25.618   0.9615   26.138   0.6666 -0.5196533 1.169930 
1 1 1  -21   10   20 o   36.868   0.6741  1379.08   46.560  1337.69   80.969  1399.53   56.911   36.406   1.1120   37.329   0.7623 -0.9228439 1.348210 
1 1 1  -21   10   21 o   22.512   0.5725  513.652   24.147  497.520   41.975  521.631   29.521   22.223   0.9444   22.800   0.6474 -0.5763874 1.144979 
1 1 1  -21   10   22 o   38.539   0.6869  1509.75   49.645  1458.98   86.070  1535.06   60.773   37.996   1.1326   39.082   0.7775 -1.086536 1.373804 
1 1 1  -21   10   23 o   19.823   0.5605  399.120   20.865  382.341   36.008  407.602   25.601   19.489   0.9238   20.158   0.6350 -0.6685619 1.121017 
1 1 1  -21   10   24 o   5.9292   0.8412   36.778   9.5570   37.245   14.528   36.422   12.689   5.9508   1.2599   5.9076   1.1148 0.4316425E-01 1.682340 
1 1 1  -21   10   25 o   5.2377   0.9045   28.599   9.4381   35.255   13.977   23.021   12.796   5.7849   1.2449   4.6904   1.3125 1.094491 1.808959 
1 1 1  -21   10   26 o   27.492   0.4837  759.492   26.590  778.125   37.697  741.041   37.512   27.828   0.6773   27.155   0.6907 0.6737938 0.9673856 
1 1 1  -21   10   27 o   8.8016   0.6244   79.284   10.826   67.285   15.860   89.755   14.815   8.1608   0.9717   9.4423   0.7845 -1.281467 1.248851 
1 1 1  -21   10   28 o   9.0894   0.6090   83.767   11.003   77.566   16.077   89.230   15.090   8.7662   0.9170   9.4126   0.8016 -0.6463671 1.217970 
1 1 1  -21   10   29 o   15.627   0.6122  236.514   17.553  270.996   32.963  222.866   20.738   16.367   1.0070   14.887   0.6965 1.479612 1.224412 
1 1 1  -21   10   30 o   25.928   0.5864  660.751   28.629  727.950   50.798  629.471   34.657   26.837   0.9464   25.018   0.6927 1.819756 1.172787 
1 1 1  -21   10   31 o   30.868   0.6137  940.984   35.811  1026.88   62.897  899.782   43.560   31.843   0.9876   29.893   0.7286 1.949791 1.227303 
1 1 1  -21   10   32 o   13.917   0.6692  186.701   16.726  217.436   32.674  175.786   19.471   14.623   1.1172   13.210   0.7370 1.412921 1.338380 
1 1 1  -21   10   33 o   12.865   0.6540  173.774   16.049  193.414   20.625  143.632   25.551   13.849   0.7446   11.881   1.0753 1.968377 1.307976 
1 1 1  -21   10   34 o   6.6592   0.9505   46.468   11.949   44.208   15.171   50.161   19.391   6.4735   1.2164   6.8449   1.4609 -0.3713884 1.901074 
1 1 1  -21   10   35 o   15.168   0.5989  237.803   17.320  250.696   21.812  215.804   28.493   15.767   0.6917   14.568   0.9779 1.198900 1.197795 
1 1 1  -21   10   36 o   14.188   0.5029  203.565   14.247  197.646   20.554  209.038   19.765   13.985   0.7349   14.392   0.6867 -0.4070024 1.005788 
1 1 1  -21   10   37 o   18.403   0.4807  342.414   17.682  327.363   24.943  357.620   25.070   17.993   0.6931   18.814   0.6663 -0.8210392 0.9614429 
1 1 1  -21   10   38 o   10.794   0.7043  110.922   14.169   97.590   16.805  143.707   26.352   9.7866   0.8586   11.800   1.1166 -2.013868 1.408513 
1 1 1  -21   10   39 o   2.6493   0.8734 -10.6141   10.457  -6.4364   12.256 -21.7893   20.045   2.4918   1.1314   2.8068   1.3309 -0.3150201 1.746781 
1 1 1  -21   10   40 o   8.4009   0.9540   83.028   13.256   92.094   15.706   60.580   24.714   9.4914   0.8274   7.3105   1.7192 2.180868 1.907901 
1 1 1  -21   10   41 o   4.5790   1.0932   22.118   11.293   23.725   13.222   17.784   21.714   4.6568   1.3446   4.5012   1.7242 0.1555767 2.186463 
1 1 1  -21   10   42 o   8.8418   0.8441   87.158   13.778   66.873   21.238  101.899   18.104   7.7610   1.4206   9.9225   0.9123 -2.161552 1.688292 
1 1 1  -21   10   43 o   5.5739   1.0758   36.295   12.336   32.844   18.741   38.934   16.386   5.3115   1.6182   5.8363   1.4178 -0.5247531 2.151504 
1 1 1  -21   10   44 o   11.420   0.8062  141.188   18.178  147.256   24.260  133.420   27.449   11.775   1.0301   11.064   1.2405 0.7112598 1.612424 
1 1 1  -21   10   45 o   8.8446   0.8763   77.358   14.092   48.823   17.222  135.182   24.516   6.5017   1.3678   11.187   1.0957 -4.685753 1.752519 
1 1 1  -21   10   46 o   8.0922   0.9562   75.793   14.177   76.968   17.545   73.583   24.065   8.4277   1.0409   7.7566   1.6042 0.6711535 1.912343 
1 1 1  -21   10   47 o   5.8300   1.1361   41.254   13.270   34.394   16.518   53.744   22.287   5.2512   1.4988   6.4087   1.7079 -1.157573 2.272290 
1 1 1  -21   11    1 o   13.707   0.5582  188.643   15.286  193.701   21.290  183.261   21.960   13.898   0.7659   13.516   0.8123 0.3820419 1.116480 
1 1 1  -21   11    2 o   34.987   0.5634  1227.70   39.426  1222.21   55.459  1233.31   56.059   34.909   0.7943   35.066   0.7993 -0.1574860 1.126899 
1 1 1  -21   11    3 o   11.541   0.5954  133.856   13.719  140.975   19.232  126.480   19.577   11.855   0.8111   11.227   0.8719 0.6286373 1.190861 
1 1 1  -21   11    4 o   10.355   0.6478  108.747   13.271   93.263   19.155  123.038   18.402   9.6352   0.9940   11.074   0.8308 -1.439308 1.295517 
1 1 1  -21   11    5 o   24.634   0.5115  608.165   25.193  627.184   35.916  589.745   35.347   25.013   0.7179   24.255   0.7287 0.7589417 1.022931 
1 1 1  -21   11    6 o   36.162   0.5617  1311.58   40.624  1308.96   57.373  1314.22   57.529   36.126   0.7941   36.198   0.7947 -0.7247925E-01 1.123399 
1 1 1  -21   11    7 f   35.047   0.5529  1232.01   38.751  1220.41   54.860  1243.57   54.744   34.882   0.7864   35.213   0.7773 -0.3305893 1.105720 
1 1 1  -21   11    8 o   29.899   0.5212  896.400   31.164  901.246   44.095  891.562   44.052   29.980   0.7354   29.818   0.7387 0.1618633 1.042328 
1 1 1  -21   11    9 o   30.753   0.5213  948.279   32.046  904.132   44.996  993.716   45.649   30.025   0.7493   31.480   0.7250 -1.455271 1.042673 
1 1 1  -21   11   10 o   34.752   0.5432  1211.56   37.754  1194.91   53.239  1228.39   53.548   34.512   0.7713   34.993   0.7651 -0.4810104 1.086436 
1 1 1  -21   11   11 o   23.591   0.4872  557.999   22.984  566.771   32.602  549.331   32.407   23.775   0.6856   23.406   0.6923 0.3692646 0.9743323 
1 1 1  -21   11   12 o   23.758   0.4862  565.985   23.104  562.051   32.513  569.998   32.836   23.675   0.6866   23.842   0.6886 -0.1666107 0.9724714 
1 1 1  -21   11   13 o   10.557   0.7146  114.767   14.133  104.364   24.141  120.192   17.433   10.173   1.1866   10.942   0.7966 -0.7696581 1.429156 
1 1 1  -21   11   14 o   10.463   0.6976  109.878   13.885  111.066   23.669  109.255   17.145   10.497   1.1275   10.430   0.8219 0.6636429E-01 1.395232 
1 1 1  -21   11   15 o   29.999   0.6330  917.078   35.589  868.713   61.454  941.484   43.655   29.367   1.0463   30.632   0.7126 -1.264788 1.265906 
1 1 1  -21   11   16 o   8.1996   0.7467   65.000   11.958   81.106   19.685   55.581   15.054   8.9696   1.0973   7.4297   1.0131 1.539979 1.493456 
1 1 1  -21   11   17 o   10.638   0.6576  116.614   13.028  105.792   22.489  122.079   15.983   10.245   1.0975   11.030   0.7245 -0.7848740 1.315117 
1 1 1  -21   11   18 o   16.946   0.5831  293.892   18.357  273.633   32.088  303.749   22.382   16.489   0.9730   17.404   0.6430 -0.9151344 1.166286 
1 1 1  -21   11   19 o   29.435   0.6182  880.906   34.002  844.169   59.232  898.963   41.526   28.941   1.0233   29.929   0.6937 -0.9878006 1.236315 
1 1 1  -21   11   20 o   17.648   0.5731  311.321   18.782  308.264   22.635  318.079   33.653   17.527   0.6457   17.769   0.9469 -0.2417870 1.146144 
1 1 1  -21   11   21 o   18.775   0.5742  352.399   20.285  348.482   24.731  360.453   35.459   18.634   0.6636   18.917   0.9372 -0.2830601 1.148389 
1 1 1  -21   11   22 o   22.370   0.4676  502.249   20.868  548.709   29.799  457.534   29.233   23.388   0.6371   21.351   0.6846 2.036488 0.9351386 
1 1 1  -21   11   23 o   22.543   0.4642  510.146   20.932  509.450   29.596  510.843   29.607   22.528   0.6569   22.559   0.6562 -0.3086662E-01 0.9284995 
1 1 1  -21   11   24 o   7.1621   0.6783   51.609   9.6452   60.792   14.069   43.466   13.248   7.7649   0.9060   6.5593   1.0099 1.205661 1.356700 
1 1 1  -21   11   25 o   14.399   0.4883  208.034   14.050  216.231   20.365  200.588   19.409   14.668   0.6942   14.129   0.6869 0.5398064 0.9765546 
1 1 1  -21   11   26 o   24.077   0.4767  583.614   22.861  649.790   32.515  518.923   32.148   25.435   0.6392   22.719   0.7075 2.716385 0.9534861 
1 1 1  -21   11   27 o   29.434   0.4947  871.411   29.109  901.463   41.106  841.185   41.225   29.947   0.6863   28.922   0.7127 1.024397 0.9894361 
1 1 1  -21   11   28 o   19.940   0.5821  398.086   21.578  407.661   38.592  393.730   26.027   20.085   0.9607   19.794   0.6575 0.2914200 1.164121 
1 1 1  -21   11   29 f   19.890   0.5894  396.946   21.654  403.728   39.119  393.951   26.000   19.981   0.9789   19.798   0.6566 0.1829262 1.178727 
1 1 1  -21   11   30 o   24.182   0.5908  579.809   26.644  617.961   47.823  562.635   32.086   24.712   0.9676   23.651   0.6783 1.061478 1.181667 
1 1 1  -21   11   31 o   25.212   0.5990  638.883   28.205  649.722   49.929  633.803   34.181   25.327   0.9857   25.098   0.6809 0.2284737 1.198039 
1 1 1  -21   11   32 o   2.7735   0.8881  -7.8237   10.539  -6.5270   14.050  -9.4926   15.938   2.7283   1.2276   2.8188   1.2838 -0.9051728E-01 1.776262 
1 1 1  -21   11   33 o   28.095   0.6107  802.692   32.357  811.300   39.770  785.834   55.653   28.374   0.7008   27.816   1.0004 0.5588169 1.221435 
1 1 1  -21   11   34 o   8.4999   0.7504   71.059   12.384   63.710   15.448   84.275   20.716   7.9186   0.9754   9.0812   1.1406 -1.162522 1.500808 
1 1 1  -21   11   35 o   8.9065   0.7651   84.747   12.908   96.799   16.645   66.566   20.443   9.7734   0.8515   8.0397   1.2714 1.733751 1.530221 
1 1 1  -21   11   36 o   16.125   0.4923  262.538   15.868  273.760   22.798  251.992   22.101   16.460   0.6925   15.790   0.6998 0.6696777 0.9845476 
1 1 1  -21   11   37 o   12.002   0.5445  146.774   12.977  126.642   18.331  167.000   18.373   11.161   0.8212   12.842   0.7153 -1.680941 1.089037 
1 1 1  -21   11   38 o   16.032   0.5063  258.760   16.149  243.476   21.551  278.333   24.388   15.502   0.6951   16.562   0.7363 -1.059504 1.012532 
1 1 1  -21   11   39 o   12.626   0.7488  162.363   18.754  140.312   24.811  191.755   28.644   11.640   1.0658   13.613   1.0521 -1.973483 1.497576 
1 1 1  -21   11   40 o   9.3934   0.7933   91.876   13.445   91.692   15.926   92.331   25.084   9.4618   0.8416   9.3251   1.3450 0.1367598 1.586610 
1 1 1  -21   11   41 o   9.6731   0.7343   94.168   13.280   88.483   15.949  107.019   23.980   9.2744   0.8598   10.072   1.1905 -0.7972469 1.468502 
1 1 1  -21   11   42 o   11.720   0.7946  145.690   18.451  149.146   24.686  141.316   27.773   11.926   1.0349   11.514   1.2061 0.4124165 1.589263 
1 1 1  -21   11   43 o   11.071   0.8176  133.098   17.806  141.625   23.731  122.111   26.937   11.563   1.0261   10.579   1.2732 0.9844122 1.635189 
1 1 1  -21   11   44 o   4.2306   1.1285   17.421   12.982   13.502   17.240   22.555   19.730   3.9050   1.5253   4.5563   1.6637 -0.6513758 2.257078 
1 1 1  -21   11   45 o   9.1607   0.6835   89.561   12.519   86.421   17.601   92.776   17.809   8.9909   0.9788   9.3305   0.9543 -0.3395996 1.367053 
1 1 1  -21   11   46 o   4.8853   1.0351   28.866   10.994   33.124   15.609   24.673   15.488   5.2289   1.4446   4.5416   1.4828 0.6872611 2.070183 
1 1 1  -21   12    1 o   11.548   0.5997  133.852   13.848  129.680   19.449  138.142   19.722   11.365   0.8556   11.731   0.8406 -0.3657513 1.199457 
1 1 1  -21   12    2 o   11.405   0.5965  130.537   13.605  128.856   19.042  132.290   19.444   11.330   0.8403   11.480   0.8469 -0.1496248 1.193057 
1 1 1  -21   12    3 o   15.121   0.5319  229.614   16.066  238.269   22.473  220.566   22.977   15.414   0.7290   14.828   0.7748 0.5863667 1.063813 
1 1 1  -21   12    4 o   22.426   0.5103  504.296   22.884  514.013   32.467  494.704   32.258   22.641   0.7170   22.211   0.7262 0.4300919 1.020501 
1 1 1  -21   12    5 o   25.450   0.5101  649.574   25.953  670.667   36.778  628.651   36.629   25.862   0.7110   25.037   0.7315 0.8251781 1.020132 
1 1 1  -21   12    6 o   10.113   0.6287  102.331   12.689  112.195   18.549   93.656   17.396   10.570   0.8774   9.6564   0.9008 0.9137669 1.257452 
1 1 1  -21   12    7 f   8.9614   0.6702   81.454   11.898   72.499   17.386   89.342   16.317   8.4901   1.0239   9.4326   0.8649 -0.9425249 1.340343 
1 1 1  -21   12    8 o   19.852   0.6518  406.028   23.315  372.482   42.802  420.181   27.801   19.233   1.1127   20.472   0.6790 -1.238951 1.303548 
1 1 1  -21   12    9 o   34.154   0.6705  1180.31   43.051  1149.63   74.462  1195.71   52.764   33.788   1.1019   34.521   0.7642 -0.7328606 1.340977 
1 1 1  -21   12   10 o   19.361   0.5941  374.925   21.585  380.749   37.869  372.123   26.271   19.458   0.9731   19.264   0.6819 0.1943550 1.188207 
1 1 1  -21   12   11 o   18.933   0.6165  377.153   21.366  315.399   37.140  407.699   26.121   17.700   1.0492   20.166   0.6477 -2.465645 1.232964 
1 1 1  -21   12   12 o   54.282   0.8801  3044.31   88.994  2778.46  153.736  3178.30  109.139   52.355   1.4682   56.209   0.9708 -3.853733 1.760152 
1 1 1  -21   12   13 o   14.945   0.6219  228.579   17.429  212.398   29.909  236.898   21.446   14.523   1.0297   15.367   0.6978 -0.8436651 1.243866 
1 1 1  -21   12   14 f   20.950   0.6037  454.690   23.496  402.544   40.461  481.223   28.862   19.995   1.0118   21.905   0.6588 -1.910166 1.207375 
1 1 1  -21   12   15 o   49.572   0.8010  2489.31   74.706  2445.27  129.255  2511.41   91.545   49.169   1.3144   49.975   0.9159 -0.8062286 1.602028 
1 1 1  -21   12   16 o   17.527   0.4845  308.737   16.921  276.817   23.833  341.183   24.029   16.610   0.7175   18.445   0.6513 -1.835711 0.9690180 
1 1 1  -21   12   17 o   23.109   0.4725  535.693   21.835  529.584   30.891  541.793   30.867   22.976   0.6722   23.241   0.6641 -0.2642136 0.9449247 
1 1 1  -21   12   18 o   36.408   0.5412  1331.43   39.410  1321.57   55.470  1341.47   56.003   36.272   0.7646   36.544   0.7662 -0.2718086 1.082497 
1 1 1  -21   12   19 o   17.778   0.4617  317.612   16.394  330.258   22.929  304.385   23.449   18.143   0.6319   17.414   0.6733 0.7290668 0.9233856 
1 1 1  -21   12   20 o   7.3146   0.6389   53.878   9.3431   55.179   13.182   52.564   13.244   7.4041   0.8902   7.2251   0.9165 0.1789942 1.277701 
1 1 1  -21   12   21 o   11.073   0.5305  123.832   11.684  112.581   16.878  134.186   16.190   10.584   0.7973   11.562   0.7002 -0.9775505 1.061072 
1 1 1  -21   12   22 o   6.9021   0.7117   47.818   9.7754   55.053   14.346   41.546   13.356   7.3892   0.9707   6.4151   1.0410 0.9741063 1.423379 
1 1 1  -21   12   23 o   13.255   0.4916  176.253   13.021  186.995   18.827  166.404   18.028   13.642   0.6900   12.868   0.7005 0.7739449 0.9832746 
1 1 1  -21   12   24 o   41.545   0.5775  1738.06   47.974  1759.58   67.562  1716.17   68.134   41.808   0.8080   41.283   0.8252 0.5247650 1.154923 
1 1 1  -21   12   25 o   9.6080   0.5839   92.598   11.197  100.159   16.462   86.088   15.276   9.9715   0.8254   9.2445   0.8262 0.7269869 1.167884 
1 1 1  -21   12   26 o   7.0793   0.7246   50.790   10.197   49.799   15.202   51.601   13.748   7.0116   1.0841   7.1471   0.9618 -0.1354961 1.449203 
1 1 1  -21   12   27 o   21.562   0.4643  467.099   20.020  479.234   28.496  455.272   28.132   21.839   0.6524   21.285   0.6609 0.5542965 0.9286491 
1 1 1  -21   12   28 o   15.688   0.5888  227.868   17.309  308.051   32.003  194.713   20.579   17.466   0.9161   13.910   0.7397 3.556607 1.177506 
1 1 1  -21   12   29 o   9.6945   0.7964   95.230   13.526   95.890   26.560   94.999   15.716   9.6812   1.3717   9.7078   0.8095 -0.2654934E-01 1.592763 
1 1 1  -21   12   30 o   8.9637   1.0074   97.028   13.473   63.128   28.352  106.917   15.313   7.6250   1.8728   10.302   0.7432 -2.677466 2.014826 
1 1 1  -21   12   31 o   36.642   0.6540  1329.83   45.584  1450.66   79.027  1269.58   55.802   37.803   1.0452   35.480   0.7864 2.323387 1.308020 
1 1 1  -21   12   32 o   7.7577   0.8299   60.693   12.734   56.606   16.606   66.526   19.840   7.4526   1.1141   8.0627   1.2303 -0.6100626 1.659799 
1 1 1  -21   12   33 o   14.636   0.6030  213.531   17.079  204.569   21.391  229.291   28.365   14.238   0.7512   15.034   0.9434 -0.7964211 1.205919 
1 1 1  -21   12   34 o   22.557   0.5920  525.286   25.017  546.002   30.801  485.129   42.883   23.276   0.6617   21.839   0.9818 1.437195 1.183952 
1 1 1  -21   12   35 o   8.5247   0.7393   76.255   12.244   87.355   16.369   62.156   18.449   9.2743   0.8825   7.7750   1.1864 1.499282 1.478666 
1 1 1  -21   12   36 o   9.4294   0.6623   90.847   12.446   91.988   16.965   89.517   18.314   9.5023   0.8927   9.3564   0.9787 0.1458826 1.324648 
1 1 1  -21   12   37 o   11.344   0.6893  130.613   14.599  128.431   17.664  135.318   25.931   11.244   0.7855   11.445   1.1328 -0.2012768 1.378527 
1 1 1  -21   12   38 o   4.4215   1.0336   21.076   11.258   28.115   13.140   1.6452   21.832   5.0825   1.2904   3.7606   1.6150 1.321919 2.067163 
1 1 1  -21   12   39 o   4.1924   1.0917   13.771   11.047   9.8999   12.971   23.996   21.079   3.5138   1.3358   4.8710   1.7271 -1.357151 2.183343 
1 1 1  -21   12   40 o   3.4977   1.0259   1.8971   10.626  -2.9378   12.356   15.626   20.821   2.6572   1.1761   4.3382   1.6812 -1.681028 2.051805 
1 1 1  -21   12   41 f   7.7962   0.8875   64.682   12.356   63.306   14.777   67.881   22.527   7.8124   0.9458   7.7801   1.5022 0.3229427E-01 1.775088 
1 1 1  -21   12   42 o   9.9845   0.7528  109.044   14.366   89.005   22.481  122.876   18.677   9.0864   1.2371   10.883   0.8581 -1.796150 1.505560 
1 1 1  -21   12   43 o   6.3334   1.0227   47.307   12.707   38.447   19.023   54.446   17.076   5.6886   1.6032   6.9783   1.2703 -1.289691 2.045448 
1 1 1  -21   12   44 o   9.3548   0.9268  100.585   15.378   89.833   26.801  105.862   18.776   8.7031   1.5987   10.006   0.9382 -1.303271 1.853624 
1 1 1  -21   12   45 o   9.2570   0.9147   98.962   14.951   91.513   26.486  102.445   18.112   8.7060   1.5793   9.8081   0.9233 -1.102142 1.829385 
1 1 1  -21   12   46 o   5.2639   1.0120   33.993   11.094   27.453   15.751   40.433   15.629   4.7254   1.4909   5.8023   1.3689 -1.076849 2.024062 
1 1 1  -21   13    1 f   11.563   0.5944  134.860   13.674  149.562   19.222  119.799   19.455   12.207   0.7873   10.920   0.8909 1.287529 1.188895 
1 1 1  -21   13    2 o   24.217   0.5120  588.123   24.790  563.934   34.762  613.152   35.361   23.710   0.7331   24.725   0.7151 -1.014885 1.024093 
1 1 1  -21   13    3 o   20.804   0.5107  434.077   21.243  418.859   29.854  449.686   30.235   20.434   0.7305   21.174   0.7140 -0.7400780 1.021452 
1 1 1  -21   13    4 o   8.5215   0.8987   68.458   13.969   85.294   26.923   62.255   16.341   9.1777   1.4668   7.8653   1.0388 1.312374 1.797366 
1 1 1  -21   13    5 o   27.420   0.6338  745.548   32.762  784.912   57.438  726.566   39.887   27.929   1.0283   26.911   0.7411 1.017984 1.267505 
1 1 1  -21   13    6 o   8.3359   1.0078   73.161   13.922   68.610   28.051   74.648   16.037   8.0541   1.7880   8.6177   0.9304 -0.5636377 2.015632 
1 1 1  -21   13    7 o   30.722   0.6556  944.480   37.640  960.817   66.580  936.806   45.632   30.889   1.0777   30.556   0.7467 0.3330116 1.311127 
1 1 1  -21   13    8 o   33.734   0.6700  1144.09   42.415  1144.72   74.123  1143.78   51.720   33.709   1.0995   33.759   0.7660 -0.5034637E-01 1.340006 
1 1 1  -21   13    9 o   27.855   0.6238  779.173   32.749  781.331   56.778  778.097   40.089   27.862   1.0189   27.849   0.7198 0.1244164E-01 1.247508 
1 1 1  -21   13   10 o   45.437   0.7671  2084.59   65.640  2066.98  113.625  2093.42   80.416   45.234   1.2560   45.639   0.8810 -0.4056396 1.534158 
1 1 1  -21   13   11 o   29.892   0.6324  901.404   35.602  888.864   61.557  907.707   43.641   29.708   1.0360   30.075   0.7255 -0.3677063 1.264819 
1 1 1  -21   13   12 o   40.226   0.5787  1625.91   46.540  1666.21   65.614  1585.11   66.023   40.730   0.8055   39.721   0.8311 1.009228 1.157359 
1 1 1  -21   13   13 o   17.146   0.4815  294.753   16.498  278.823   23.079  311.401   23.593   16.671   0.6922   17.620   0.6695 -0.9488735 0.9629812 
1 1 1  -21   13   14 o   31.587   0.5144  1001.10   32.495  993.259   45.563  1009.22   46.357   31.462   0.7241   31.713   0.7309 -0.2508411 1.028834 
1 1 1  -21   13   15 o   22.858   0.4758  524.017   21.745  520.764   30.377  527.436   31.142   22.786   0.6666   22.930   0.6791 -0.1442032 0.9515444 
1 1 1  -21   13   16 o   48.673   0.6396  2382.97   62.257  2340.29   87.541  2426.65   88.558   48.231   0.9075   49.115   0.9015 -0.8837357 1.279207 
1 1 1  -21   13   17 o   24.859   0.4804  621.228   23.843  658.487   33.543  583.175   33.899   25.617   0.6547   24.102   0.7032 1.515722 0.9608208 
1 1 1  -21   13   18 o   2.4130   0.7674  -7.7129   8.2131 -19.0670   12.721   0.4032   10.755   2.1196   1.0198   2.7065   1.1469 -0.5869112 1.534774 
1 1 1  -21   13   19 o   3.7016   0.8959   11.736   8.4886   3.7065   12.250   19.153   11.773   3.0881   1.2586   4.3152   1.2754 -1.227090 1.791862 
1 1 1  -21   13   20 o   21.605   0.4605  468.434   19.892  474.026   27.860  462.618   28.410   21.737   0.6408   21.472   0.6616 0.2653904 0.9210453 
1 1 1  -21   13   21 o   6.1299   0.8070   39.217   9.5175   38.854   13.805   39.545   13.139   6.0959   1.1749   6.1639   1.1065 -0.6800032E-01 1.613930 
1 1 1  -21   13   22 o   6.6326   0.7613   45.744   9.7163   37.861   13.958   53.153   13.533   6.0063   1.2039   7.2590   0.9322 -1.252689 1.522611 
1 1 1  -21   13   23 o   27.788   0.4846  776.105   26.922  794.500   37.957  757.482   38.192   28.121   0.6749   27.454   0.6956 0.6669102 0.9691479 
1 1 1  -21   13   24 o   33.270   0.5165  1113.31   34.365  1118.50   48.355  1108.01   48.847   33.350   0.7250   33.191   0.7359 0.1595802 1.032976 
1 1 1  -21   13   25 o   20.434   0.4660  419.477   19.017  450.202   27.160  389.925   26.636   21.170   0.6415   19.697   0.6762 1.473032 0.9320221 
1 1 1  -21   13   26 o   37.673   0.5495  1429.15   41.395  1447.54   58.283  1410.44   58.804   37.921   0.7685   37.426   0.7856 0.4947281 1.098965 
1 1 1  -21   13   27 o   32.984   0.6187  1078.32   38.859  1160.12   67.027  1036.91   47.693   33.869   0.9895   32.099   0.7429 1.770504 1.237340 
1 1 1  -21   13   28 o   10.539   0.7537  115.619   13.947  106.116   26.641  119.207   16.370   10.197   1.3064   10.881   0.7522 -0.6844673 1.507470 
1 1 1  -21   13   29 o   21.051   0.5736  435.244   22.709  481.226   40.422  414.040   27.450   21.814   0.9265   20.287   0.6765 1.527138 1.147226 
1 1 1  -21   13   30 o   10.495   0.8164  117.272   14.431  102.369   28.877  122.233   16.660   9.9775   1.4471   11.013   0.7564 -1.035898 1.632867 
1 1 1  -21   13   31 o   19.163   0.6294  370.204   22.134  368.078   26.460  375.159   40.393   19.116   0.6921   19.209   1.0514 -0.9295273E-01 1.258742 
1 1 1  -21   13   32 o   7.0787   1.1014   50.974   13.726   47.718   15.947   60.281   26.960   6.7289   1.2303   7.4286   1.8272 -0.6997347 2.202832 
1 1 1  -21   13   33 o   10.138   0.8379  105.947   14.629  106.643   16.899  103.866   29.222   10.267   0.8230   10.008   1.4599 0.2582722 1.675882 
1 1 1  -21   13   34 o   5.3321   1.3404   30.515   14.279   30.515   14.279   0.0000   0.0000   5.3321   1.3404  ?   ?       ?      ? 
1 1 1  -21   13   35 o   11.771   0.7326  148.861   15.512  159.849   18.724  124.818   27.697   12.565   0.7451   10.978   1.2615 1.587286 1.465110 
1 1 1  -21   13   36 o   3.7906   1.0706   9.1820   11.366   10.105   13.351   6.7519   21.662   3.5802   1.3566   4.0010   1.6567 -0.4208288 2.141243 
1 1 1  -21   13   37 o   9.1695   0.8769   93.816   13.526  100.495   16.028   77.291   25.211   9.9356   0.8066   8.4035   1.5574 1.532154 1.753879 
1 1 1  -21   13   38 o   7.3759   0.9416   55.314   12.425   51.024   14.662   66.239   23.399   7.0231   1.0439   7.7286   1.5674 -0.7055526 1.883210 
1 1 1  -21   13   39 o   5.7567   1.0769   33.554   11.594   28.532   13.604   46.879   22.160   5.0959   1.3231   6.4175   1.6996 -1.321536 2.153900 
1 1 1  -21   13   40 o   4.5316   1.0823   19.252   10.878   14.845   12.940   29.868   20.083   3.8727   1.3549   5.1904   1.6882 -1.317739 2.164665 
1 1 1  -21   13   41 o   4.0832   0.9666   17.465   10.885   27.716   12.708 -10.7747   21.091   4.9915   1.2699   3.1748   1.4576 1.816697 1.933143 
1 1 1  -21   13   42 f   8.2822   0.8609   75.765   12.358   76.892   14.662   73.001   22.962   8.5949   0.8530   7.9694   1.4956 0.6255102 1.721711 
1 1 1  -21   13   43 o   6.7732   0.9717   52.672   12.680   49.367   18.577   55.554   17.349   6.5150   1.4617   7.0315   1.2809 -0.5165234 1.943491 
1 1 1  -21   13   44 o   6.4138   1.1424   48.949   13.963   55.017   24.597   46.064   16.961   6.5531   1.8147   6.2745   1.3883 0.2785864 2.284846 
1 1 1  -21   13   45 o   6.5886   1.0874   55.776   13.723   43.344   24.721   61.314   16.499   5.7048   1.8739   7.4725   1.1040 -1.767630 2.174886 
1 1 1  -21   13   46 o   6.6254   0.9720   54.485   12.555   66.823   16.767   38.741   18.941   7.7685   1.0792   5.4822   1.6170 2.286364 1.944005 
1 1 1  -21   14    1 o   17.035   0.6299  285.727   20.370  310.514   35.460  273.520   24.885   17.563   1.0095   16.508   0.7537 1.055180 1.259860 
1 1 1  -21   14    2 f   6.4761   0.9784   37.597   12.351   68.618   21.592   22.511   15.057   8.2378   1.3105   4.7144   1.4530 3.523446 1.956730 
1 1 1  -21   14    3 o   4.5692   1.1419   15.449   11.963   28.177   22.985   10.721   14.010   5.4019   1.8082   3.7364   1.3952 1.665464 2.283868 
1 1 1  -21   14    4 o   5.7922   1.1444   34.158   12.594   35.400   24.857   33.729   14.607   5.9198   1.8735   5.6646   1.3147 0.2551923 2.288786 
1 1 1  -21   14    5 o   16.557   0.6766  282.121   20.132  261.002   37.194  290.872   23.943   16.086   1.1561   17.028   0.7031 -0.9418068 1.353101 
1 1 1  -21   14    6 o   26.028   0.6355  684.580   30.893  671.036   54.207  691.094   37.595   25.811   1.0501   26.244   0.7163 -0.4334164 1.271087 
1 1 1  -21   14    7 o   18.401   0.4984  339.801   18.328  356.130   25.994  323.661   25.845   18.842   0.6898   17.960   0.7195 0.8819332 0.9967626 
1 1 1  -21   14    8 o   56.520   0.7227  3217.48   81.673  3300.73  115.493  3134.21  115.513   57.257   1.0086   55.784   1.0354 1.473179 1.445393 
1 1 1  -21   14    9 o   31.786   0.5258  1014.10   33.420  995.068   47.153  1033.31   47.375   31.485   0.7488   32.086   0.7382 -0.6010094 1.051534 
1 1 1  -21   14   10 o   13.669   0.5155  187.853   14.068  179.274   20.202  195.930   19.602   13.364   0.7558   13.975   0.7013 -0.6107178 1.031098 
1 1 1  -21   14   11 o   21.968   0.4795  484.155   21.064  490.730   29.661  477.465   29.919   22.120   0.6705   21.817   0.6857 0.3024883 0.9590015 
1 1 1  -21   14   12 o   18.282   0.4775  335.525   17.435  355.044   24.654  315.995   24.660   18.816   0.6551   17.748   0.6947 1.067961 0.9549047 
1 1 1  -21   14   13 o   22.797   0.4773  521.283   21.761  516.726   30.659  525.909   30.892   22.696   0.6754   22.897   0.6746 -0.2008896 0.9545937 
1 1 1  -21   14   14 o   30.300   0.5069  922.015   30.705  944.902   43.122  898.477   43.730   30.684   0.7027   29.917   0.7309 0.7676620 1.013859 
1 1 1  -21   14   15 o   14.704   0.4888  217.059   14.361  217.902   19.892  216.142   20.756   14.735   0.6750   14.673   0.7073 0.6216240E-01 0.9776611 
1 1 1  -21   14   16 o   51.220   0.6626  2642.31   67.871  2580.91   95.437  2705.14   96.541   50.616   0.9428   51.824   0.9314 -1.208397 1.325272 
1 1 1  -21   14   17 o   18.023   0.4683  326.497   16.854  339.352   23.532  312.957   24.151   18.390   0.6398   17.656   0.6839 0.7339783 0.9365454 
1 1 1  -21   14   18 o   12.127   0.5259  147.704   12.749  147.589   17.745  147.827   18.330   12.123   0.7318   12.131   0.7555 -0.8136749E-02 1.051809 
1 1 1  -21   14   19 o   22.179   0.4589  493.373   20.350  475.164   28.498  512.319   29.068   21.761   0.6548   22.597   0.6432 -0.8361397 0.9178586 
1 1 1  -21   14   20 o   10.592   0.5242  112.843   11.097  109.030   15.775  116.577   15.613   10.414   0.7574   10.771   0.7248 -0.3568344 1.048303 
1 1 1  -21   14   21 o   22.279   0.4626  498.656   20.606  511.407   29.080  485.796   29.204   22.567   0.6443   21.992   0.6640 0.5751801 0.9251909 
1 1 1  -21   14   22 o   3.9502   0.9505   14.765   9.0058   12.676   13.422   16.475   12.146   3.8268   1.3758   4.0737   1.3118 -0.2469041 1.900986 
1 1 1  -21   14   23 o   20.057   0.4619  404.143   18.526  403.060   26.281  405.212   26.121   20.030   0.6560   20.084   0.6503 -0.5419922E-01 0.9237064 
1 1 1  -21   14   24 o   30.046   0.4969  907.639   29.858  904.307   42.061  911.025   42.393   29.991   0.7012   30.101   0.7042 -0.1105175 0.9937717 
1 1 1  -21   14   25 o   9.4376   0.6013   90.017   11.300   87.113   16.625   92.511   15.407   9.2917   0.8946   9.5835   0.8038 -0.2917547 1.202667 
1 1 1  -21   14   26 o   16.085   0.4768  259.893   15.329  272.467   21.971  247.968   21.397   16.464   0.6672   15.705   0.6812 0.7593355 0.9535393 
1 1 1  -21   14   27 o   25.947   0.5797  663.139   28.923  734.457   49.102  625.247   35.791   26.967   0.9104   24.928   0.7179 2.039095 1.159394 
1 1 1  -21   14   28 o   14.438   0.6964  223.997   18.185  178.397   31.722  246.316   22.193   13.233   1.1986   15.643   0.7094 -2.410141 1.392770 
1 1 1  -21   14   29 o   11.629   0.7542  138.948   16.036  133.122   29.016  141.510   19.242   11.415   1.2709   11.844   0.8124 -0.4285583 1.508383 
1 1 1  -21   14   30 o   16.056   0.7243  260.404   23.194  281.771   34.397  242.588   31.409   16.655   1.0326   15.457   1.0160 1.197497 1.448619 
1 1 1  -21   14   31 o   10.455   0.8499  110.556   17.771  110.556   17.771   0.0000   0.0000   10.455   0.8499  ?   ?       ?      ? 
1 1 1  -21   14   32 o   7.7035   1.0263   60.401   15.812   60.401   15.812   0.0000   0.0000   7.7035   1.0263  ?   ?       ?      ? 
1 1 1  -21   14   33 o   6.5043   1.1835   44.644   14.828   44.644   14.828   0.0000   0.0000   6.5043   1.1835  ?   ?       ?      ? 
1 1 1  -21   14   34 o   7.6183   0.9636   62.617   13.101   64.672   15.779   58.055   23.509   7.9586   0.9913   7.2781   1.6528 0.6805224 1.927273 
1 1 1  -21   14   35 o   18.080   0.6168  337.890   20.576  346.432   24.912  319.558   36.496   18.511   0.6729   17.649   1.0339 0.8624210 1.233623 
1 1 1  -21   14   36 o   11.129   0.5965  128.234   12.990  138.737   17.166  114.162   19.869   11.696   0.7339   10.562   0.9406 1.133843 1.193013 
1 1 1  -21   14   37 o   9.1353   0.6478   85.261   11.744   82.975   15.579   88.270   17.874   9.0065   0.8649   9.2641   0.9647 -0.2576246 1.295599 
1 1 1  -21   14   38 o   13.980   0.5335  200.647   14.729  210.539   19.659  187.988   22.238   14.399   0.6826   13.561   0.8199 0.8385229 1.066903 
1 1 1  -21   14   39 o   6.3748   0.8807   44.271   10.793   46.958   14.104   40.473   16.768   6.7168   1.0499   6.0329   1.4143 0.6839762 1.761391 
1 1 1  -21   14   40 o   15.356   0.6354  243.755   17.794  243.608   21.227  244.101   32.631   15.454   0.6868   15.258   1.0693 0.1958380 1.270841 
1 1 1  -21   14   41 o   6.9577   0.9996   54.904   12.261   55.739   14.415   52.718   23.318   7.2818   0.9898   6.6336   1.7371 0.6482377 1.999285 
1 1 1  -21   14   42 o   13.668   0.6816  204.362   16.439  214.585   19.515  179.383   30.504   14.458   0.6749   12.878   1.1844 1.580605 1.363171 
1 1 1  -21   14   43 o   9.3170   0.8419   96.440   14.799   89.081   24.748  100.536   18.464   8.8901   1.3919   9.7439   0.9474 -0.8537912 1.683736 
1 1 1  -21   14   44 o   5.9624   1.1421   38.837   13.684   65.990   24.090   25.902   16.627   7.2654   1.6897   4.6594   1.5371 2.606087 2.284277 
1 1 1  -21   14   45 o   4.6751   1.1809   24.660   13.195   36.701   23.542   19.145   15.934   5.2486   1.8280   4.1016   1.4955 1.147064 2.361815 
1 1 1  -21   15    1 o   10.234   0.7670  101.666   14.708  116.589   26.563   95.068   17.662   10.743   1.2362   9.7238   0.9082 1.019600 1.533982 
1 1 1  -21   15    2 o   7.7838   0.7104   61.025   11.053   62.186   15.471   59.815   15.797   7.8605   0.9841   7.7071   1.0248 0.1534123 1.420812 
1 1 1  -21   15    3 o   12.386   0.5621  154.226   13.908  149.278   19.959  158.896   19.390   12.191   0.8186   12.580   0.7707 -0.3897781 1.124287 
1 1 1  -21   15    4 o   8.8790   0.6785   79.790   11.960   74.575   17.661   84.206   16.255   8.6055   1.0262   9.1524   0.8880 -0.5468435 1.357036 
1 1 1  -21   15    5 o   32.721   0.5425  1074.87   35.501  1078.32   49.998  1071.37   50.416   32.775   0.7628   32.667   0.7717 0.1073685 1.085023 
1 1 1  -21   15    6 o   15.429   0.5167  239.003   15.911  258.920   22.670  219.669   22.336   16.065   0.7056   14.793   0.7549 1.271193 1.033337 
1 1 1  -21   15    7 o   19.130   0.4961  367.336   18.952  392.812   26.926  342.325   26.679   19.789   0.6803   18.470   0.7222 1.319035 0.9921764 
1 1 1  -21   15    8 o   28.412   0.5155  809.989   29.291  813.790   41.741  806.300   41.115   28.477   0.7329   28.347   0.7252 0.1303043 1.031051 
1 1 1  -21   15    9 o   26.464   0.5001  702.651   26.467  704.179   37.496  701.133   37.364   26.492   0.7077   26.435   0.7067 0.5725098E-01 1.000122 
1 1 1  -21   15   10 f   23.994   0.4901  577.648   23.516  573.874   33.444  581.339   33.071   23.916   0.6992   24.073   0.6869 -0.1564426 0.9801661 
1 1 1  -21   15   11 o   3.3688   0.8743   6.4596   8.7070  -5.9884   12.898   16.881   11.802   2.6307   1.1805   4.1068   1.2898 -1.476075 1.748532 
1 1 1  -21   15   12 o   16.713   0.4853  280.370   16.218  275.003   23.042  285.639   22.831   16.553   0.6960   16.872   0.6766 -0.3187447 0.9706494 
1 1 1  -21   15   13 o   14.037   0.4906  197.895   13.764  204.900   19.387  190.775   19.544   14.288   0.6784   13.785   0.7089 0.5035648 0.9812304 
1 1 1  -21   15   14 o   25.298   0.4855  642.025   24.556  621.883   34.186  663.494   35.294   24.889   0.6868   25.708   0.6864 -0.8192463 0.9710170 
1 1 1  -21   15   15 o   14.818   0.4833  220.084   14.313  210.606   19.782  230.496   20.734   14.484   0.6829   15.152   0.6842 -0.6684036 0.9666623 
1 1 1  -21   15   16 o   15.648   0.4777  245.531   14.944  238.357   20.768  253.233   21.519   15.411   0.6738   15.884   0.6774 -0.4733200 0.9554304 
1 1 1  -21   15   17 o   24.299   0.4710  592.054   22.880  579.150   31.762  605.971   32.986   24.025   0.6610   24.573   0.6712 -0.5487175 0.9420474 
1 1 1  -21   15   18 o   4.6319   0.9333   22.469   9.1376   25.637   12.354   18.642   13.578   4.9355   1.2501   4.3283   1.3863 0.6072264 1.866696 
1 1 1  -21   15   19 o   12.660   0.4984  161.589   12.576  172.425   17.516  150.060   18.068   13.102   0.6684   12.217   0.7394 0.8852301 0.9967912 
1 1 1  -21   15   20 o   15.711   0.4649  248.051   14.601  253.639   20.475  242.269   20.829   15.893   0.6442   15.530   0.6706 0.3630257 0.9298697 
1 1 1  -21   15   21 o   27.021   0.4815  733.910   26.010  748.294   36.544  719.140   37.030   27.291   0.6695   26.750   0.6921 0.5411930 0.9629651 
1 1 1  -21   15   22 o   25.074   0.4745  631.749   23.793  629.326   33.600  634.186   33.698   25.025   0.6713   25.122   0.6707 -0.9654236E-01 0.9489310 
1 1 1  -21   15   23 o   20.206   0.6008  390.818   22.017  364.962   25.755  461.024   42.438   19.056   0.6758   21.355   0.9936 -2.299440 1.201637 
1 1 1  -21   15   24 f   21.921   0.6051  469.325   24.200  448.810   28.553  521.651   45.601   21.131   0.6756   22.711   1.0039 -1.580158 1.210114 
1 1 1  -21   15   25 o   15.935   0.4939  254.568   15.717  238.955   21.547  272.324   22.978   15.415   0.6989   16.456   0.6982 -1.041228 0.9878730 
1 1 1  -21   15   26 o   10.513   0.8345  111.905   17.442  116.602   26.350  108.242   23.271   10.701   1.2312   10.325   1.1269 0.3757467 1.669009 
1 1 1  -21   15   27 o   4.5749   1.1406   17.300   14.419  -3.5444   22.881   31.029   18.570   3.7199   1.6250   5.4299   1.6009 -1.710031 2.281123 
1 1 1  -21   15   28 o   9.4267   0.9234   91.063   17.184   89.732   26.395   92.042   22.638   9.3491   1.4116   9.5042   1.1909 -0.1551247 1.846897 
1 1 1  -21   15   29 o   24.845   0.6844  625.486   34.001  638.454   48.732  613.184   47.463   25.095   0.9710   24.596   0.9649 0.4995594 1.368845 
1 1 1  -21   15   30 o   15.878   0.7092  254.100   22.523  254.100   22.523   0.0000   0.0000   15.878   0.7092  ?   ?       ?      ? 
1 1 1  -21   15   31 o   10.568   0.8223  112.938   17.380  112.938   17.380   0.0000   0.0000   10.568   0.8223  ?   ?       ?      ? 
1 1 1  -21   15   32 o   9.0787   0.8621   80.258   13.929   75.406   16.127   94.507   27.636   8.6156   0.9359   9.5419   1.4481 -0.9263372 1.724233 
1 1 1  -21   15   33 o   14.895   0.6705  217.813   17.874  208.268   20.829  244.479   34.813   14.354   0.7255   15.435   1.1277 -1.081260 1.340935 
1 1 1  -21   15   34 o   5.5763   0.9442   34.515   11.084   47.134   14.812   18.459   16.708   6.7701   1.0939   4.3825   1.5392 2.387675 1.888346 
1 1 1  -21   15   35 o   23.214   0.4939  545.324   22.916  536.302   31.732  555.157   33.128   23.018   0.6893   23.411   0.7075 -0.3935509 0.9877852 
1 1 1  -21   15   36 o   7.8518   0.7438   62.073   11.526   53.721   14.915   74.456   18.162   7.2168   1.0333   8.4868   1.0700 -1.269952 1.487519 
1 1 1  -21   15   37 o   8.1854   0.7146   71.240   11.304   80.726   14.922   58.465   17.316   8.8843   0.8398   7.4864   1.1565 1.397830 1.429229 
1 1 1  -21   15   38 o   8.9593   0.6651   82.295   11.795   79.383   15.497   86.304   18.186   8.7887   0.8816   9.1299   0.9960 -0.3411751 1.330110 
1 1 1  -21   15   39 o   25.184   0.4983  645.488   25.057  596.843   34.603  699.118   36.332   24.181   0.7155   26.187   0.6937 -2.005920 0.9965593 
1 1 1  -21   15   40 o   15.048   0.6321  231.383   17.446  225.888   20.784  244.489   32.096   14.857   0.6995   15.238   1.0531 -0.3809786 1.264270 
1 1 1  -21   15   41 o   7.1867   0.9754   57.452   12.218   56.741   14.308   59.366   23.479   7.3366   0.9751   7.0369   1.6896 0.2997317 1.950796 
1 1 1  -21   15   42 o   4.3095   1.0853   19.618   10.938   19.566   12.750   19.763   21.283   4.1878   1.3436   4.4312   1.7047 -0.2434244 2.170511 
1 1 1  -21   15   43 o   6.5665   1.0590   53.417   13.306   58.399   16.260   43.318   23.150   7.3200   1.1107   5.8130   1.8034 1.506960 2.117950 
1 1 1  -21   15   44 o   6.8528   1.0967   53.504   13.951   72.390   24.868   44.831   16.852   7.5808   1.6840   6.1249   1.4055 1.455982 2.193449 
1 1 1  -21   16    1 o   21.848   0.5089  479.088   22.235  480.870   31.344  477.283   31.548   21.890   0.7159   21.807   0.7233 0.8261490E-01 1.017752 
1 1 1  -21   16    2 o   10.698   0.5917  115.147   12.642  118.574   17.585  111.481   18.188   10.865   0.8093   10.531   0.8635 0.3332605 1.183471 
1 1 1  -21   16    3 f   35.115   0.5607  1238.38   39.378  1237.82   55.562  1238.94   55.815   35.107   0.7913   35.123   0.7946 -0.1530457E-01 1.121400 
1 1 1  -21   16    4 o   8.2955   0.7326   70.609   11.901   55.761   17.173   84.330   16.508   7.4334   1.1551   9.1576   0.9014 -1.724223 1.465175 
1 1 1  -21   16    5 o   36.372   0.5645  1328.98   41.055  1356.50   57.936  1301.23   58.186   36.752   0.7882   35.991   0.8083 0.7605362 1.129019 
1 1 1  -21   16    6 f   28.891   0.5198  838.002   30.026  809.191   42.395  866.995   42.530   28.391   0.7466   29.391   0.7235 -1.000051 1.039693 
1 1 1  -21   16    7 o   14.904   0.5134  223.096   15.280  207.999   21.506  238.487   21.714   14.393   0.7471   15.416   0.7043 -1.022252 1.026701 
1 1 1  -21   16    8 o   18.854   0.6100  350.218   21.395  376.967   38.671  338.418   25.685   19.344   0.9996   18.363   0.6994 0.9813538 1.219923 
1 1 1  -21   16    9 o   18.528   0.5791  335.317   20.402  376.066   35.614  315.413   24.891   19.330   0.9212   17.726   0.7021 1.603329 1.158257 
1 1 1  -21   16   10 o   22.773   0.5902  517.355   25.396  534.109   44.118  509.052   31.057   23.027   0.9580   22.520   0.6896 0.5073719 1.180326 
1 1 1  -21   16   11 o   19.312   0.5819  375.621   21.140  373.314   36.706  376.767   25.859   19.249   0.9534   19.375   0.6673 -0.1256123 1.163767 
1 1 1  -21   16   12 o   20.054   0.6013  412.448   22.409  382.821   39.094  426.946   27.347   19.483   1.0033   20.625   0.6630 -1.141136 1.202543 
1 1 1  -21   16   13 o   9.1323   0.5903   84.605   10.626   67.996   14.983  101.415   15.073   8.2176   0.9116   10.047   0.7501 -1.829406 1.180575 
1 1 1  -21   16   14 f   17.134   0.4708  294.606   16.135  293.288   22.762  295.937   22.874   17.096   0.6657   17.173   0.6660 -0.7702065E-01 0.9416630 
1 1 1  -21   16   15 o   21.458   0.4697  461.659   20.151  448.134   28.046  476.093   28.974   21.133   0.6636   21.782   0.6651 -0.6490936 0.9394898 
1 1 1  -21   16   16 f   21.572   0.4671  466.563   20.138  442.961   28.006  491.834   28.979   21.007   0.6666   22.137   0.6545 -1.130060 0.9342014 
1 1 1  -21   16   17 o   14.055   0.4856  198.036   13.634  189.935   18.752  207.120   19.858   13.751   0.6818   14.359   0.6915 -0.6077251 0.9711214 
1 1 1  -21   16   18 o   11.880   0.5143  141.692   12.210  133.809   16.938  150.219   17.616   11.536   0.7341   12.224   0.7205 -0.6881618 1.028636 
1 1 1  -21   16   19 o   11.581   0.5273  133.830   12.135  114.417   16.447  157.023   17.978   10.664   0.7712   12.498   0.7192 -1.833629 1.054508 
1 1 1  -21   16   20 o   13.639   0.4979  187.411   13.498  190.989   18.211  183.048   20.107   13.788   0.6604   13.490   0.7453 0.2982006 0.9957655 
1 1 1  -21   16   21 o   3.2999   0.8421   3.2265   9.0731   19.278   11.915 -18.9234   13.997   4.3214   1.2845   2.2784   1.0892 2.042945 1.684121 
1 1 1  -21   16   22 o   15.081   0.5651  222.694   16.304  208.535   20.019  250.578   28.094   14.402   0.6950   15.760   0.8913 -1.358177 1.130234 
1 1 1  -21   16   23 o   22.793   0.5722  527.532   24.625  536.348   30.346  510.533   42.138   23.103   0.6568   22.483   0.9371 0.6194916 1.144330 
1 1 1  -21   16   24 o   16.168   0.5967  273.765   18.076  297.235   22.574  231.819   30.178   17.198   0.6563   15.138   0.9967 2.059031 1.193406 
1 1 1  -21   16   25 f   6.9299   0.9039   45.463   11.880   27.945   14.799   77.213   19.923   5.1414   1.4010   8.7184   1.1426 -3.576975 1.807832 
1 1 1  -21   16   26 o   15.064   0.7033  228.799   21.113  258.017   30.934  203.321   28.886   15.965   0.9688   14.163   1.0198 1.802164 1.406600 
1 1 1  -21   16   27 o   8.8576   1.0101   80.844   16.744  120.672   25.385   50.169   22.278   10.887   1.1659   6.8286   1.6497 4.057958 2.020100 
1 1 1  -21   16   28 o   10.628   0.7626  112.858   15.291  121.000   26.855  108.953   18.600   10.879   1.2342   10.377   0.8962 0.5021524 1.525266 
1 1 1  -21   16   29 o   12.526   0.8814  160.122   22.015  143.930   30.233  178.399   32.121   11.847   1.2759   13.205   1.2163 -1.357516 1.762749 
1 1 1  -21   16   30 o   18.833   0.6220  346.763   21.473  329.309   25.392  390.573   40.230   18.073   0.7025   19.593   1.0267 -1.519505 1.243991 
1 1 1  -21   16   31 o   6.3039   1.1138   45.162   13.607   50.537   16.027   31.287   25.752   7.0273   1.1403   5.5805   1.9137 1.446733 2.227692 
1 1 1  -21   16   32 o   4.9833   1.1604   18.434   12.192   10.729   13.968   43.094   24.988   3.6859   1.3898   6.2806   1.8586 -2.594733 2.320706 
1 1 1  -21   16   33 o   4.4667   1.0234   20.666   10.551   24.129   13.871   15.910   16.254   4.7515   1.3787   4.1819   1.5127 0.5695891 2.046714 
1 1 1  -21   16   34 o   3.8617   0.9859   9.7457   10.387  -0.4035   13.568   24.111   16.143   2.9437   1.2688   4.7796   1.5095 -1.835890 1.971893 
1 1 1  -21   16   35 o   7.7302   0.7944   61.357   11.815   48.238   15.648   78.759   18.022   6.7165   1.2093   8.7438   1.0305 -2.027336 1.588871 
1 1 1  -21   16   36 o   4.9130   1.0100   25.990   10.320   24.738   13.166   27.984   16.619   4.7667   1.3304   5.0592   1.5200 -0.2924843 2.019984 
1 1 1  -21   16   37 o   3.9784   0.9756   12.348   9.9168   3.2449   12.720   26.456   15.835   3.0415   1.2653   4.9153   1.4853 -1.873824 1.951130 
1 1 1  -21   16   38 o   12.290   0.5528  153.571   13.513  145.079   18.012  164.505   20.439   11.913   0.7560   12.667   0.8068 -0.7533789 1.105642 
1 1 1  -21   16   39 o   10.060   0.6186  104.724   12.300  104.983   16.228  104.373   18.857   10.101   0.8033   10.019   0.9410 0.8178234E-01 1.237252 
1 1 1  -21   16   40 o   14.866   0.5184  226.138   15.357  210.888   20.680  244.889   22.931   14.317   0.7222   15.415   0.7438 -1.097949 1.036740 
1 1 1  -21   16   41 o   6.9480   0.9684   50.295   11.986   43.484   14.097   68.061   22.768   6.2651   1.1681   7.6308   1.5448 -1.365777 1.936706 
1 1 1  -21   16   42 o   15.510   0.6503  256.390   18.931  260.500   23.262  248.330   32.576   15.850   0.7338   15.170   1.0737 0.6799259 1.300510 
1 1 1  -21   16   43 o   13.285   0.6721  179.998   17.028  161.022   20.729  219.364   29.857   12.356   0.8388   14.214   1.0502 -1.858138 1.344109 
1 1 1  -21   16   44 o   3.9719   1.0694   4.1564   12.585   39.921   22.521 -12.0827   15.176   5.4559   1.7884   2.4880   1.1731 2.967900 2.138834 
1 1 1  -21   17    1 o   16.327   0.5214  267.738   17.016  255.520   23.897  280.304   24.235   15.948   0.7492   16.706   0.7253 -0.7579498 1.042783 
1 1 1  -21   17    2 o   8.7700   0.6467   77.427   11.340   76.923   15.839   77.957   16.243   8.7413   0.9060   8.7987   0.9230 -0.5743694E-01 1.293362 
1 1 1  -21   17    3 o   28.628   0.5249  823.371   30.049  808.845   42.591  837.769   42.402   28.375   0.7505   28.881   0.7341 -0.5057335 1.049816 
1 1 1  -21   17    4 o   14.166   0.5394  201.740   15.271  198.573   21.914  204.730   21.293   14.057   0.7795   14.276   0.7458 -0.2192383 1.078757 
1 1 1  -21   17    5 o   20.874   0.4995  437.483   20.851  438.001   29.667  436.978   29.312   20.885   0.7102   20.862   0.7025 0.2348137E-01 0.9989921 
1 1 1  -21   17    6 o   14.344   0.5219  206.404   14.961  215.895   21.605  197.660   20.738   14.660   0.7368   14.027   0.7392 0.6330042 1.043712 
1 1 1  -21   17    7 o   13.836   0.6669  183.770   16.902  215.603   31.983  171.435   19.910   14.610   1.0945   13.062   0.7621 1.548769 1.333743 
1 1 1  -21   17    8 o   22.084   0.6186  489.412   25.197  494.599   45.582  487.129   30.236   22.141   1.0294   22.027   0.6863 0.1136131 1.237193 
1 1 1  -21   17    9 o   27.370   0.6242  756.706   32.017  746.179   55.880  761.852   39.066   27.196   1.0274   27.544   0.7092 -0.3476028 1.248347 
1 1 1  -21   17   10 o   12.495   0.6579  162.862   15.162  142.015   26.334  173.199   18.544   11.857   1.1105   13.134   0.7060 -1.276629 1.315893 
1 1 1  -21   17   11 o   17.582   0.5984  317.757   19.574  291.467   33.966  330.829   23.951   17.006   0.9987   18.158   0.6595 -1.151924 1.196809 
1 1 1  -21   17   12 o   33.244   0.6558  1118.36   40.988  1095.20   70.979  1129.95   50.204   32.946   1.0772   33.542   0.7484 -0.5958176 1.311649 
1 1 1  -21   17   13 o   15.964   0.6005  261.027   17.851  243.123   31.059  269.859   21.814   15.531   0.9999   16.398   0.6651 -0.8679304 1.200942 
1 1 1  -21   17   14 o   8.2752   0.7420   62.964   11.698   98.974   20.141   44.634   14.370   9.9037   1.0168   6.6468   1.0810 3.256881 1.484065 
1 1 1  -21   17   15 o   16.239   0.4926  265.764   15.915  274.032   21.640  256.023   23.488   16.520   0.6550   15.959   0.7359 0.5606899 0.9851396 
1 1 1  -21   17   16 o   23.123   0.4805  535.161   22.178  504.587   30.244  570.725   32.619   22.412   0.6747   23.834   0.6843 -1.422001 0.9610183 
1 1 1  -21   17   17 o   18.643   0.4817  346.087   17.879  312.792   24.001  387.602   26.800   17.644   0.6801   19.641   0.6823 -1.996674 0.9633560 
1 1 1  -21   17   18 o   17.461   0.5516  306.540   18.240  305.942   22.439  307.706   31.318   17.453   0.6428   17.468   0.8964 -0.1462555E-01 1.103108 
1 1 1  -21   17   19 o   24.959   0.5646  625.436   26.648  621.647   32.695  632.934   45.995   24.875   0.6572   25.044   0.9183 -0.1693287 1.129230 
1 1 1  -21   17   20 o   26.789   0.5826  731.362   29.403  748.826   36.223  697.630   50.344   27.299   0.6635   26.280   0.9578 1.018303 1.165163 
1 1 1  -21   17   21 o   34.736   0.6377  1213.11   41.942  1203.82   51.512  1231.40   72.242   34.589   0.7446   34.883   1.0355 -0.2937317 1.275447 
1 1 1  -21   17   22 o   4.3506   1.0247   18.597   10.809   24.467   13.617   8.5974   17.772   4.8277   1.3549   3.8735   1.5376 0.9541733 2.049377 
1 1 1  -21   17   23 o   39.891   0.7041  1636.18   52.587  1689.10   64.574  1531.98   90.611   40.950   0.7885   38.832   1.1667 2.117558 1.408134 
1 1 1  -21   17   24 f   22.230   0.5677  498.968   23.902  500.855   29.449  495.325   40.918   22.320   0.6597   22.140   0.9241 0.1803436 1.135395 
1 1 1  -21   17   25 o   17.555   0.5991  306.784   20.064  325.366   34.366  297.176   24.712   17.930   0.9584   17.180   0.7192 0.7493591 1.198217 
1 1 1  -21   17   26 o   9.8979   0.8207  102.608   14.890   92.230   26.331  107.486   18.053   9.4813   1.3886   10.314   0.8751 -0.8331556 1.641364 
1 1 1  -21   17   27 o   16.508   0.6271  281.147   19.452  259.020   33.128  292.790   24.031   15.967   1.0374   17.049   0.7048 -1.081070 1.254122 
1 1 1  -21   17   28 o   19.294   0.5959  373.464   21.872  385.987   37.463  366.989   26.939   19.506   0.9603   19.083   0.7059 0.4235744 1.191805 
1 1 1  -21   17   29 o   19.653   0.6168  383.988   22.367  373.042   26.706  409.709   40.936   19.238   0.6941   20.069   1.0199 -0.8313179 1.233676 
1 1 1  -21   17   30 o   26.247   0.6175  684.216   30.034  661.755   35.956  736.060   54.626   25.612   0.7020   26.882   1.0160 -1.270897 1.234925 
1 1 1  -21   17   31 o   8.7116   0.9134   71.911   14.486   63.754   16.878   94.733   28.230   7.8955   1.0688   9.5276   1.4815 -1.632079 1.826802 
1 1 1  -21   17   32 f   11.204   0.7649  122.790   15.245  115.982   17.663  142.669   30.183   10.686   0.8265   11.722   1.2874 -1.036518 1.529899 
1 1 1  -21   17   33 o   5.0221   1.0119   26.695   10.572   23.237   13.854   31.514   16.357   4.6653   1.3847   5.3788   1.4759 -0.7135234 2.023753 
1 1 1  -21   17   34 o   16.140   0.5119  263.361   16.478  252.273   22.331  276.616   24.416   15.774   0.7079   16.507   0.7396 -0.7331543 1.023727 
1 1 1  -21   17   35 o   4.3641   1.0122   20.038   10.295   23.391   13.216   14.865   16.417   4.6466   1.3451   4.0817   1.5130 0.5649185 2.024466 
1 1 1  -21   17   36 o   15.716   0.5062  249.599   15.855  229.446   21.396  274.144   23.613   15.019   0.7123   16.414   0.7193 -1.395131 1.012306 
1 1 1  -21   17   37 o   12.955   0.5537  174.828   14.035  191.887   18.656  152.585   21.303   13.733   0.6792   12.177   0.8747 1.555465 1.107434 
1 1 1  -21   17   38 o   7.8400   0.7206   62.975   11.181   52.696   14.753   76.847   17.139   7.0960   1.0395   8.5840   0.9983 -1.487985 1.441278 
1 1 1  -21   17   39 o   13.728   0.5291  193.817   14.447  191.929   19.404  196.165   21.641   13.673   0.7096   13.783   0.7851 -0.1100655 1.058229 
1 1 1  -21   17   40 o   11.394   0.5831  134.902   13.137  134.600   17.337  135.309   20.132   11.412   0.7596   11.376   0.8849 0.3579426E-01 1.166206 
1 1 1  -21   17   41 o   2.4249   0.8064 -11.2102   9.7572  -3.5278   11.253 -34.4843   19.586   2.4520   1.1013   2.3978   1.1781 0.5415916E-01 1.612760 
1 1 1  -21   17   42 o   6.9407   1.0333   63.354   13.363   75.089   16.280   39.120   23.396   8.3711   0.9724   5.5103   1.8236 2.860774 2.066669 
1 1 1  -21   17   43 o   5.2051   1.1480   32.653   12.631   28.627   15.381   40.993   22.137   4.8385   1.4642   5.5716   1.7685 -0.7330527 2.296003 
1 1 1  -21   18    1 o   27.810   0.6401  780.854   33.609  770.684   57.831  786.041   41.299   27.643   1.0460   27.977   0.7381 -0.3337517 1.280219 
1 1 1  -21   18    2 o   10.184   0.7376  106.195   14.234   99.468   23.960  109.864   17.694   9.9164   1.2081   10.452   0.8464 -0.5357180 1.475123 
1 1 1  -21   18    3 o   40.865   0.6012  1679.52   49.136  1666.61   69.438  1692.46   69.539   40.707   0.8529   41.023   0.8476 -0.3159218 1.202419 
1 1 1  -21   18    4 o   16.343   0.5133  267.942   16.768  276.771   24.210  259.801   23.248   16.601   0.7291   16.085   0.7227 0.5164051 1.026588 
1 1 1  -21   18    5 o   21.007   0.4955  443.403   20.798  421.959   29.511  464.564   29.316   20.500   0.7198   21.514   0.6813 -1.014610 0.9910930 
1 1 1  -21   18    6 o   16.230   0.6707  273.164   19.613  246.659   35.832  284.503   23.436   15.625   1.1466   16.835   0.6960 -1.209957 1.341317 
1 1 1  -21   18    7 o   6.9538   1.0281   44.473   12.488   66.947   25.126   37.099   14.392   7.9615   1.6328   5.9462   1.2499 2.015278 2.056233 
1 1 1  -21   18    8 o   19.515   0.6343  388.712   22.496  369.774   41.101  396.812   26.880   19.144   1.0735   19.885   0.6759 -0.7407627 1.268527 
1 1 1  -21   18    9 o   19.355   0.5866  368.416   21.472  401.681   37.689  352.431   26.126   19.972   0.9436   18.737   0.6972 1.234734 1.173174 
1 1 1  -21   18   10 o   28.537   0.6343  829.806   34.150  788.580   58.259  851.386   42.150   27.957   1.0419   29.116   0.7238 -1.158716 1.268684 
1 1 1  -21   18   11 o   20.790   0.6043  440.243   23.716  418.857   40.421  451.470   29.287   20.377   0.9918   21.203   0.6906 -0.8256779 1.208585 
1 1 1  -21   18   12 o   3.7948   1.0158   10.697   10.357   10.409   16.844   10.872   13.133   3.9190   1.5140   3.6705   1.3547 0.2485242 2.031633 
1 1 1  -21   18   13 o   14.852   0.6452  233.206   17.888  188.794   29.625  258.690   22.441   13.660   1.0844   16.045   0.6993 -2.384535 1.290322 
1 1 1  -21   18   14 o   12.993   0.6825  170.694   17.654  167.236   26.093  173.614   23.975   12.865   1.0141   13.121   0.9136 -0.2557669 1.364934 
1 1 1  -21   18   15 o   14.995   0.6593  227.230   19.698  222.072   28.958  231.673   26.873   14.830   0.9764   15.160   0.8863 -0.3300886 1.318642 
1 1 1  -21   18   16 o   10.514   0.6447  112.228   12.880  113.860   15.971  109.191   21.783   10.639   0.7506   10.389   1.0483 0.2495174 1.289322 
1 1 1  -21   18   17 o   11.479   0.6020  130.612   13.169  125.874   16.182  139.905   22.661   11.188   0.7232   11.769   0.9627 -0.5815210 1.204081 
1 1 1  -21   18   18 o   11.303   0.6215  130.192   13.264  133.105   16.371  124.624   22.629   11.505   0.7115   11.100   1.0193 0.4048376 1.243048 
1 1 1  -21   18   19 f   7.2022   0.8188   54.165   11.011   56.152   13.906   50.824   18.030   7.4575   0.9323   6.9470   1.3463 0.5104871 1.637605 
1 1 1  -21   18   20 o   17.380   0.5756  314.823   18.550  335.219   22.800  274.884   31.906   18.269   0.6240   16.492   0.9673 1.776417 1.151124 
1 1 1  -21   18   21 o   14.051   0.6822  192.012   16.981  183.830   19.666  215.992   33.667   13.517   0.7274   14.585   1.1542 -1.067496 1.364307 
1 1 1  -21   18   22 o   8.7522   0.8799   70.142   13.385   63.088   15.190   94.648   28.314   7.8993   0.9615   9.6050   1.4739 -1.705703 1.759767 
1 1 1  -21   18   23 o   20.622   0.4786  428.755   19.682  443.326   27.099  412.487   28.633   21.000   0.6452   20.245   0.7072 0.7543335 0.9572921 
1 1 1  -21   18   24 o   25.395   0.5816  638.541   28.437  695.034   47.965  607.919   35.313   26.218   0.9147   24.572   0.7186 1.646372 1.163203 
1 1 1  -21   18   25 o   23.741   0.5881  566.445   26.659  577.471   45.155  560.545   33.030   23.885   0.9453   23.597   0.6999 0.2880802 1.176154 
1 1 1  -21   18   26 o   10.188   0.7805  104.805   14.920  108.305   26.251  103.136   18.133   10.281   1.2767   10.094   0.8982 0.1869717 1.560964 
1 1 1  -21   18   27 o   26.681   0.5957  713.362   30.452  742.325   51.444  697.739   37.783   27.054   0.9508   26.308   0.7181 0.7455711 1.191485 
1 1 1  -21   18   28 o   8.8059   1.6696   83.490   28.329   0.0000   0.0000   83.490   28.329  ?   ?    8.8059   1.6696      ?      ? 
1 1 1  -21   18   29 o   12.112   0.8607  159.619   19.340  182.607   24.472  121.376   31.563   13.413   0.9122   10.811   1.4598 2.601769 1.721368 
1 1 1  -21   18   30 o   28.545   0.6202  803.135   33.077  762.300   39.732  895.347   59.706   27.466   0.7233   29.623   1.0078 -2.156569 1.240456 
1 1 1  -21   18   31 o   15.627   0.6678  247.465   18.835  245.111   22.245  253.428   35.405   15.564   0.7146   15.690   1.1282 -0.1257820 1.335505 
1 1 1  -21   18   32 o   13.624   0.5398  189.750   14.559  200.653   19.617  176.380   21.724   14.080   0.6966   13.169   0.8248 0.9108849 1.079667 
1 1 1  -21   18   33 o   13.282   0.5468  178.311   14.484  164.967   19.623  194.285   21.469   12.740   0.7701   13.824   0.7765 -1.083991 1.093622 
1 1 1  -21   18   34 o   15.887   0.5133  255.389   16.252  227.665   22.246  287.128   23.802   14.960   0.7435   16.814   0.7078 -1.853849 1.026556 
1 1 1  -21   18   35 o   8.5546   0.6685   76.153   11.259   80.859   14.980   70.042   17.070   8.8871   0.8428   8.2221   1.0380 0.6650267 1.337099 
1 1 1  -21   18   36 o   3.4393   0.9419   4.7511   9.6273  -3.9216   12.275   18.611   15.518   2.5979   1.1597   4.2807   1.4845 -1.682782 1.883825 
1 1 1  -21   18   37 o   1.9724   0.6823 -21.1821   8.6527 -17.1683   10.748 -28.5734   14.585   1.8865   0.9149   2.0584   1.0124 -0.1718222 1.364565 
1 1 1  -21   18   38 o   13.614   0.5355  190.002   14.509  183.735   19.461  197.846   21.772   13.377   0.7274   13.851   0.7860 -0.4739332 1.070903 
1 1 1  -21   18   39 o   3.4141   0.9511   6.7596   9.6149   0.5498   12.296   16.532   15.425   2.7915   1.2055   4.0366   1.4715 -1.245143 1.902224 
1 1 1  -21   18   40 o   5.1382   0.9764   30.315   10.078   29.352   12.901   31.822   16.143   5.0725   1.2735   5.2038   1.4805 -0.1313229 1.952843 
1 1 1  -21   18   41 o   4.7841   1.0404   27.247   10.918   27.951   14.859   26.420   16.096   4.8535   1.4324   4.7147   1.5093 0.1388483 2.080786 
1 1 1  -21   18   42 o   5.1697   1.1394   31.111   12.447   25.586   15.148   42.590   21.836   4.6144   1.4628   5.7251   1.7473 -1.110629 2.278770 
1 1 1  -21   19    1 o   25.455   0.6420  665.383   30.497  616.825   52.762  689.745   37.372   24.708   1.0677   26.202   0.7131 -1.494478 1.283988 
1 1 1  -21   19    2 o   15.843   0.6243  253.266   18.826  251.101   31.896  254.424   23.322   15.774   1.0110   15.912   0.7328 -0.1383848 1.248683 
1 1 1  -21   19    3 o   7.4930   0.9091   58.399   12.606   56.421   21.277   59.470   15.649   7.3098   1.5055   7.6762   1.0193 -0.3664641 1.818122 
1 1 1  -21   19    4 o   18.921   0.6012  356.382   21.582  372.626   37.283  348.195   26.467   19.223   0.9697   18.618   0.7108 0.6049957 1.202338 
1 1 1  -21   19    5 f   13.161   0.6596  181.718   16.112  154.028   27.410  196.336   19.916   12.342   1.1104   13.980   0.7123 -1.637662 1.319237 
1 1 1  -21   19    6 o   10.356   0.9084  108.065   18.816   0.0000   0.0000  108.065   18.816  ?   ?    10.356   0.9084      ?      ? 
1 1 1  -21   19    7 o   27.725   0.7351  772.606   40.761   0.0000   0.0000  772.606   40.761  ?   ?    27.725   0.7351      ?      ? 
1 1 1  -21   19    8 o   27.795   0.6534  790.614   33.959  745.265   58.793  813.319   41.600   27.145   1.0829   28.445   0.7313 -1.299879 1.306711 
1 1 1  -21   19    9 o   17.351   0.6888  303.591   23.718  306.400   35.918  301.420   31.583   17.412   1.0314   17.290   0.9134 0.1224499 1.377689 
1 1 1  -21   19   10 o   2.7394   0.9081 -15.6397   12.004 -28.3420   21.454  -9.8512   14.483   2.8287   1.3512   2.6502   1.2134 0.1785717 1.816102 
1 1 1  -21   19   11 o   21.811   0.6553  479.700   28.525  482.531   41.797  477.231   39.027   21.866   0.9558   21.757   0.8969 0.1084938 1.310675 
1 1 1  -21   19   12 o   8.8828   0.8441   79.772   14.935   83.074   22.325   77.098   20.093   9.0442   1.2342   8.7215   1.1519 0.3227301 1.688260 
1 1 1  -21   19   13 o   15.471   0.6707  240.888   20.697  250.915   30.608  232.440   28.094   15.763   0.9709   15.178   0.9255 0.5846529 1.341310 
1 1 1  -21   19   14 o   16.686   0.6478  280.318   21.582  290.806   31.665  271.220   29.494   16.974   0.9327   16.398   0.8993 0.5762691 1.295659 
1 1 1  -21   19   15 o   7.3089   0.9400   55.222   13.439   60.613   19.417   50.267   18.618   7.7192   1.2577   6.8986   1.3973 0.8206220 1.879980 
1 1 1  -21   19   16 o   23.798   0.6045  577.708   27.208  549.323   46.176  592.805   33.675   23.312   0.9904   24.283   0.6934 -0.9712620 1.208973 
1 1 1  -21   19   17 f   8.6496   0.6537   73.440   11.132   58.846   14.516   94.280   17.346   7.6328   0.9509   9.6665   0.8972 -2.033754 1.307347 
1 1 1  -21   19   18 o   6.9003   0.7547   47.622   10.255   44.956   13.237   51.624   16.220   6.6678   0.9926   7.1329   1.1370 -0.4651256 1.509312 
1 1 1  -21   19   19 o   9.5661   0.6084   91.808   11.476   89.501   14.937   95.131   17.928   9.4264   0.7923   9.7058   0.9236 -0.2794714 1.216830 
1 1 1  -21   19   20 o   29.786   0.4995  890.367   29.723  840.720   40.954  945.624   43.206   28.910   0.7083   30.661   0.7046 -1.751619 0.9990626 
1 1 1  -21   19   21 o   12.537   0.5216  156.406   12.987  143.453   17.165  173.744   19.860   11.939   0.7189   13.135   0.7560 -1.195762 1.043211 
1 1 1  -21   19   22 o   13.958   0.5151  195.498   14.339  187.603   19.422  204.958   21.260   13.652   0.7113   14.264   0.7452 -0.6128607 1.030222 
1 1 1  -21   19   23 o   19.991   0.4823  403.757   19.188  423.026   26.266  381.706   28.098   20.512   0.6403   19.470   0.7216 1.041800 0.9646841 
1 1 1  -21   19   24 o   11.349   0.7205  131.765   15.417  127.373   26.425  134.032   18.982   11.176   1.1823   11.522   0.8238 -0.3462381 1.440951 
1 1 1  -21   19   25 o   36.180   0.6646  1332.64   45.756  1307.41   77.294  1346.24   56.771   35.838   1.0784   36.522   0.7772 -0.6832085 1.329280 
1 1 1  -21   19   26 o   12.740   0.6774  166.279   16.443  159.285   27.520  170.162   20.505   12.501   1.1007   12.980   0.7899 -0.4796009 1.354802 
1 1 1  -21   19   27 o   14.606   0.6447  212.760   17.893  227.908   30.967  205.169   21.922   14.960   1.0350   14.252   0.7691 0.7085018 1.289444 
1 1 1  -21   19   28 o   8.0520   1.0577   73.105   14.311   77.902   16.667   59.641   27.923   8.7540   0.9519   7.3500   1.8892 1.403955 2.115449 
1 1 1  -21   19   29 o   25.562   0.6113  643.558   29.001  612.184   34.651  716.933   52.991   24.618   0.7038   26.506   0.9996 -1.887981 1.222514 
1 1 1  -21   19   30 f   11.701   0.7335  130.002   15.758  115.999   18.486  167.228   30.140   10.677   0.8657   12.725   1.1843 -2.047683 1.466971 
1 1 1  -21   19   31 o   8.0024   0.9171   58.645   13.168   49.707   15.131   86.554   26.736   6.9471   1.0890   9.0577   1.4759 -2.110652 1.834164 
1 1 1  -21   19   32 o   13.991   0.5265  198.300   14.666  194.320   19.745  203.198   21.905   13.843   0.7132   14.138   0.7747 -0.2950935 1.052980 
1 1 1  -21   19   33 o   7.2984   0.8181   56.859   11.431   60.528   15.155   52.017   17.412   7.6638   0.9887   6.9330   1.3036 0.7308488 1.636145 
1 1 1  -21   19   34 o   15.914   0.5109  254.801   16.170  225.310   21.627  292.189   24.351   14.880   0.7267   16.948   0.7184 -2.068438 1.021877 
1 1 1  -21   19   35 f   9.6233   0.6264   95.581   11.863   97.036   15.537   93.546   18.371   9.7370   0.7978   9.5096   0.9659 0.2273788 1.252831 
1 1 1  -21   19   36 o   9.6556   0.6254   93.857   11.917   77.146   15.573  117.467   18.511   8.6385   0.9014   10.673   0.8672 -2.034022 1.250839 
1 1 1  -21   19   37 o   4.3608   0.9118   21.248   9.8498   33.018   12.609   2.8200   15.778   5.4678   1.1870   3.2538   1.3844 2.214025 1.823650 
1 1 1  -21   19   38 o   4.2412   0.9754   20.133   9.8267   25.280   12.635   12.255   15.633   4.7238   1.2976   3.7587   1.4568 0.9651086 1.950866 
1 1 1  -21   19   39 o   10.149   0.6095  107.401   12.260  105.444   16.226  110.005   18.717   10.070   0.8057   10.229   0.9149 -0.1587820 1.219090 
1 1 1  -21   19   40 o   6.2962   0.8905   48.698   10.676   62.079   13.860   29.175   16.742   7.6576   0.9050   4.9348   1.5340 2.722778 1.781054 
1 1 1  -21   19   41 o   9.6334   0.6548   99.513   12.542  104.105   17.146   94.227   18.396   9.9126   0.8648   9.3541   0.9833 0.5585432 1.309510 
1 1 1  -21   19   42 o   3.1936   0.9760   3.5307   11.532   8.9953   14.113  -7.4458   20.002   3.3463   1.3557   3.0408   1.4045 0.3055165 1.952061 
1 1 1  -21   20    1 o   21.849   0.5270  479.670   23.002  448.249   32.065  512.982   33.016   21.110   0.7595   22.588   0.7308 -1.477789 1.054001 
1 1 1  -21   20    2 o   33.279   0.5592  1114.71   37.168  1038.12   52.183  1193.57   52.952   32.112   0.8125   34.445   0.7686 -2.332642 1.118477 
1 1 1  -21   20    3 o   14.871   0.5455  222.291   16.198  205.467   22.570  240.160   23.260   14.289   0.7898   15.453   0.7526 -1.163804 1.090971 
1 1 1  -21   20    4 o   24.457   0.5937  598.239   28.021  586.775   35.117  618.329   46.488   24.159   0.7268   24.756   0.9389 -0.5969067 1.187366 
1 1 1  -21   20    5 o   17.875   0.9260  322.320   33.104   0.0000   0.0000  322.320   33.104  ?   ?    17.875   0.9260      ?      ? 
1 1 1  -21   20    6 o   5.4593   1.5506   31.335   17.724   0.0000   0.0000   31.335   17.724  ?   ?    5.4593   1.5506      ?      ? 
1 1 1  -21   20    7 o   19.747   0.9004  393.194   35.559   0.0000   0.0000  393.194   35.559  ?   ?    19.747   0.9004      ?      ? 
1 1 1  -21   20    8 o   13.907   0.9176  195.083   25.523   0.0000   0.0000  195.083   25.523  ?   ?    13.907   0.9176      ?      ? 
1 1 1  -21   20    9 f   14.390   0.9285  208.945   26.722   0.0000   0.0000  208.945   26.722  ?   ?    14.390   0.9285      ?      ? 
1 1 1  -21   20   10 o   24.499   0.9246  605.653   45.304   0.0000   0.0000  605.653   45.304  ?   ?    24.499   0.9246      ?      ? 
1 1 1  -21   20   11 o   32.349   1.0111  1057.98   65.419   0.0000   0.0000  1057.98   65.419  ?   ?    32.349   1.0111      ?      ? 
1 1 1  -21   20   12 o   6.6882   1.0927   45.314   14.617   0.0000   0.0000   45.314   14.617  ?   ?    6.6882   1.0927      ?      ? 
1 1 1  -21   20   13 o   27.687   0.6296  775.531   32.739  766.482   56.918  780.005   40.023   27.524   1.0340   27.850   0.7186 -0.3254318 1.259126 
1 1 1  -21   20   14 o   4.3172   0.9956   4.2053   11.381   40.580   20.373 -12.2965   13.722   6.1695   1.6276   2.4648   1.1470 3.704727 1.991122 
1 1 1  -21   20   15 o   13.954   0.7160  201.174   17.871  187.315   33.298  206.782   21.180   13.572   1.2267   14.336   0.7387 -0.7638779 1.431933 
1 1 1  -21   20   16 o   16.561   0.6591  276.600   19.874  277.903   36.698  276.060   23.640   16.555   1.1084   16.567   0.7135 -0.1217270E-01 1.318147 
1 1 1  -21   20   17 o   5.6412   1.0220   32.759   11.340   39.135   18.453   28.890   14.375   6.0590   1.5242   5.2234   1.3620 0.8355618 2.044038 
1 1 1  -21   20   18 o   9.5752   0.6026   91.341   11.421   85.132   14.924  100.118   17.743   9.1911   0.8119   9.9594   0.8908 -0.7683239 1.205254 
1 1 1  -21   20   19 o   6.9557   0.7509   48.886   10.239   48.225   13.195   49.887   16.234   6.9058   0.9554   7.0055   1.1586 -0.9971666E-01 1.501720 
1 1 1  -21   20   20 o   19.691   0.4772  390.483   18.679  394.182   25.137  385.922   27.912   19.802   0.6347   19.580   0.7128 0.2219219 0.9544107 
1 1 1  -21   20   21 o   17.283   0.4827  300.922   16.606  304.631   22.492  296.478   24.620   17.406   0.6461   17.160   0.7174 0.2455254 0.9654453 
1 1 1  -21   20   22 o   32.731   0.5170  1077.90   33.814  1050.80   46.624  1107.97   49.115   32.301   0.7217   33.161   0.7405 -0.8608131 1.034060 
1 1 1  -21   20   23 o   13.602   0.6575  190.741   16.972  176.252   28.348  198.836   21.190   13.162   1.0769   14.041   0.7546 -0.8789959 1.314902 
1 1 1  -21   20   24 o   3.7320   1.0397  -1.5635   11.866   23.846   20.895 -13.6595   14.417   4.9732   1.7227   2.4907   1.1646 2.482523 2.079425 
1 1 1  -21   20   25 o   5.2811   1.1477   28.989   12.807   28.853   22.316   29.055   15.639   5.3414   1.7816   5.2208   1.4474 0.1205821 2.295476 
1 1 1  -21   20   26 o   17.706   0.6026  306.028   20.587  360.703   35.007  277.125   25.453   18.851   0.9285   16.562   0.7684 2.288782 1.205267 
1 1 1  -21   20   27 o   35.783   0.6835  1294.31   45.316  1280.27   54.531  1325.65   81.465   35.585   0.7662   35.980   1.1321 -0.3940620 1.367005 
1 1 1  -21   20   28 o   14.370   0.6936  205.469   17.769  199.328   20.722  222.532   34.540   14.037   0.7381   14.703   1.1746 -0.6659327 1.387242 
1 1 1  -21   20   29 o   7.8430   1.0628   65.567   14.121   65.228   16.268   66.602   28.443   7.9785   1.0195   7.7075   1.8652 0.2710357 2.125671 
1 1 1  -21   20   30 o   9.6015   0.8711   96.501   14.699   97.404   17.187   94.041   28.364   9.7735   0.8793   9.4294   1.5040 0.3441210 1.742164 
1 1 1  -21   20   31 o   7.7453   0.8067   66.156   11.495   81.847   15.401   46.425   17.271   8.9544   0.8600   6.5362   1.3652 2.418249 1.613485 
1 1 1  -21   20   32 o   12.964   0.5399  169.371   13.926  152.306   18.607  191.103   20.997   12.231   0.7607   13.698   0.7664 -1.467614 1.079818 
1 1 1  -21   20   33 o   7.0194   0.8674   56.189   11.244   71.282   14.902   36.234   17.135   8.3320   0.8943   5.7069   1.4865 2.625054 1.734733 
1 1 1  -21   20   34 o   16.610   0.4965  279.445   16.430  265.118   22.079  297.223   24.594   16.144   0.6838   17.077   0.7201 -0.9337463 0.9930503 
1 1 1  -21   20   35 o   9.0195   0.6531   85.533   11.471   91.134   14.958   77.532   17.875   9.4241   0.7936   8.6150   1.0375 0.8091173 1.306188 
1 1 1  -21   20   36 o   12.632   0.5336  162.538   13.419  148.642   17.962  180.094   20.188   12.030   0.7465   13.234   0.7627 -1.204100 1.067268 
1 1 1  -21   20   37 o   3.6119   0.9791   10.966   9.6280   9.0129   12.116   14.312   15.859   3.3184   1.2835   3.9054   1.4788 -0.5869575 1.958148 
1 1 1  -21   20   38 o   5.7237   0.9274   38.005   10.275   40.968   13.285   33.595   16.210   6.0896   1.1325   5.3578   1.4689 0.7318773 1.854787 
1 1 1  -21   20   39 o   8.2986   0.6854   71.723   11.243   61.594   14.641   86.280   17.552   7.6045   0.9627   8.9927   0.9759 -1.388209 1.370825 
1 1 1  -21   20   40 o   4.4640   1.0292   23.134   10.596   19.057   14.395   27.956   15.654   4.1091   1.4295   4.8189   1.4809 -0.7098389 2.058338 
1 1 1  -21   20   41 o   3.2532   0.8704   1.0789   10.132   23.078   13.783 -24.7812   14.944   4.3842   1.3959   2.1222   1.0399 2.261959 1.740700 
1 1 1  -21   21    1 o   16.083   0.6076  258.475   19.131  250.077   24.475  271.667   30.674   15.762   0.7764   16.405   0.9349 -0.6422958 1.215258 
1 1 1  -21   21    2 o   25.327   0.6055  644.810   29.607  639.851   37.224  653.348   48.844   25.221   0.7380   25.434   0.9602 -0.2128944 1.211046 
1 1 1  -21   21    3 o   5.1229   1.0272   27.684   11.040   30.270   14.946   24.578   16.379   5.3474   1.3861   4.8983   1.5164 0.4490757 2.054417 
1 1 1  -21   21    4 o   23.620   0.5944  560.805   27.161  556.814   34.264  567.553   44.557   23.529   0.7281   23.710   0.9396 -0.1807804 1.188705 
1 1 1  -21   21    5 o   15.157   0.7422  233.913   22.000  225.331   34.617  239.729   28.494   14.902   1.1615   15.412   0.9244 -0.5095816 1.484425 
1 1 1  -21   21    6 o   21.327   0.6908  460.773   29.168  450.491   44.241  468.679   38.794   21.099   1.0484   21.554   0.8999 -0.4552841 1.381670 
1 1 1  -21   21    7 o   10.634   0.8260  122.121   15.429   98.557   28.344  132.042   18.392   9.8164   1.4437   11.451   0.8031 -1.634297 1.652059 
1 1 1  -21   21    8 o   14.730   0.6895  223.489   18.649  208.177   33.264  230.509   22.522   14.323   1.1612   15.137   0.7439 -0.8138247 1.379077 
1 1 1  -21   21    9 o   21.736   0.6252  475.405   25.487  479.812   44.678  473.279   31.032   21.779   1.0257   21.694   0.7152 0.8487892E-01 1.250453 
1 1 1  -21   21   10 o   16.709   0.7286  280.824   24.349   0.0000   0.0000  280.824   24.349  ?   ?    16.709   0.7286      ?      ? 
1 1 1  -21   21   11 o   6.1636   1.3069   40.122   15.610   0.0000   0.0000   40.122   15.610  ?   ?    6.1636   1.3069      ?      ? 
1 1 1  -21   21   12 o   4.7618   1.4262   23.477   14.648   0.0000   0.0000   23.477   14.648  ?   ?    4.7618   1.4262      ?      ? 
1 1 1  -21   21   13 o   28.160   0.7252  797.766   40.843   0.0000   0.0000  797.766   40.843  ?   ?    28.160   0.7252      ?      ? 
1 1 1  -21   21   14 o   9.3709   0.9089   88.651   17.035   0.0000   0.0000   88.651   17.035  ?   ?    9.3709   0.9089      ?      ? 
1 1 1  -21   21   15 o   17.675   0.7062  314.233   24.963   0.0000   0.0000  314.233   24.963  ?   ?    17.675   0.7062      ?      ? 
1 1 1  -21   21   16 o   18.978   0.7025  362.277   26.662   0.0000   0.0000  362.277   26.662  ?   ?    18.978   0.7025      ?      ? 
1 1 1  -21   21   17 o   16.153   0.7237  262.628   23.379   0.0000   0.0000  262.628   23.379  ?   ?    16.153   0.7237      ?      ? 
1 1 1  -21   21   18 o   26.860   0.7108  726.216   38.183   0.0000   0.0000  726.216   38.183  ?   ?    26.860   0.7108      ?      ? 
1 1 1  -21   21   19 o   3.6634   1.0811   4.4637   12.462  -2.7048   23.240   7.3567   14.764   3.7809   1.6450   3.5459   1.4033 0.2349892 2.162236 
1 1 1  -21   21   20 o   8.7117   0.6882   75.633   11.814   59.481   15.742   96.465   17.877   7.6574   1.0279   9.7660   0.9153 -2.108594 1.376346 
1 1 1  -21   21   21 o   23.358   0.4857  548.938   22.660  541.360   31.134  557.472   33.042   23.190   0.6713   23.526   0.7023 -0.3352547 0.9714858 
1 1 1  -21   21   22 o   14.992   0.4907  226.335   14.520  225.713   19.039  227.201   22.448   14.977   0.6356   15.008   0.7479 -0.3131104E-01 0.9814821 
1 1 1  -21   21   23 o   16.711   0.5743  289.550   18.633  243.427   28.560  323.732   24.586   15.497   0.9214   17.925   0.6858 -2.427979 1.148643 
1 1 1  -21   21   24 o   16.185   0.6050  262.832   18.875  274.132   31.455  256.474   23.596   16.430   0.9573   15.941   0.7401 0.4887991 1.209999 
1 1 1  -21   21   25 o   21.853   0.5999  489.066   24.909  466.056   41.871  501.670   30.989   21.404   0.9781   22.301   0.6948 -0.8967514 1.199747 
1 1 1  -21   21   26 o   15.794   0.7777  256.034   24.352  260.842   32.569  249.939   36.674   15.989   1.0185   15.600   1.1755 0.3891773 1.555314 
1 1 1  -21   21   27 o   3.9717   1.1328   9.3593   12.162   9.6796   13.832   8.2679   25.536   3.5943   1.3763   4.3491   1.7996 -0.7547820 2.265542 
1 1 1  -21   21   28 o   14.280   0.6669  192.971   17.349  173.530   20.251  246.587   33.630   13.078   0.7742   15.483   1.0861 -2.404457 1.333795 
1 1 1  -21   21   29 o   6.2523   1.1110   45.431   13.191   50.049   15.232   31.582   26.378   6.9673   1.0931   5.5372   1.9346 1.430145 2.222091 
1 1 1  -21   21   30 o   6.6338   0.8723   47.605   11.100   52.533   14.738   41.144   16.875   7.1385   1.0323   6.1291   1.4065 1.009357 1.744629 
1 1 1  -21   21   31 o   3.0239   0.9166  -0.0326   9.8173  -2.9223   12.851   4.0174   15.214   2.7229   1.2026   3.3249   1.3835 -0.6019871 1.833135 
1 1 1  -21   21   32 o   3.8514   0.9455   12.883   9.9822   23.598   13.259  -1.1388   15.167   4.6559   1.3471   3.0469   1.3272 1.608952 1.891056 
1 1 1  -21   21   33 o   4.5752   0.9922   21.591   9.9858   15.624   13.010   30.145   15.578   3.9455   1.3598   5.2049   1.4452 -1.259415 1.984316 
1 1 1  -21   21   34 o   6.8172   0.8173   50.295   10.550   52.402   13.604   47.116   16.711   7.1041   0.9575   6.5302   1.3248 0.5739222 1.634607 
1 1 1  -21   21   35 o   4.3793   0.9647   18.849   9.6132   10.443   12.324   31.910   15.363   3.4609   1.3053   5.2977   1.4207 -1.836816 1.929312 
1 1 1  -21   21   36 o   4.6304   0.8781   19.027   9.6480   2.1364   12.354   45.435   15.447   2.8879   1.2268   6.3729   1.2566 -3.484989 1.756177 
1 1 1  -21   21   37 o   3.7231   0.9716   11.748   9.4730   6.4243   11.960   20.709   15.518   3.1141   1.2528   4.3321   1.4855 -1.218018 1.943258 
1 1 1  -21   21   38 o   6.9082   0.7717   50.721   10.537   45.624   13.681   58.152   16.518   6.5088   1.0510   7.3076   1.1302 -0.7987232 1.543356 
1 1 1  -21   21   39 o   3.8314   0.8378   4.8727   9.5042 -16.8682   12.301   37.077   14.971   2.0536   0.9918   5.6092   1.3507 -3.555646 1.675673 
1 1 1  -21   21   40 o   9.0917   0.6903   90.532   12.393  102.158   17.150   77.830   17.927   9.7773   0.8770   8.4060   1.0663 1.371319 1.380656 
1 1 1  -21   22    1 o   9.1247   0.7651   85.485   13.640   90.465   17.822   78.442   21.193   9.4642   0.9415   8.7851   1.2062 0.6790915 1.530147 
1 1 1  -21   22    2 o   33.929   0.5602  1159.35   38.005  1121.86   53.555  1197.38   53.943   33.374   0.8024   34.485   0.7821 -1.111225 1.120480 
1 1 1  -21   22    3 o   23.834   0.5175  571.301   24.660  551.004   34.586  592.286   35.169   23.402   0.7390   24.266   0.7247 -0.8636436 1.034989 
1 1 1  -21   22    4 o   43.520   0.7808  1957.00   63.398  1812.53  109.596  2029.65   77.723   42.176   1.2993   44.863   0.8662 -2.686928 1.561543 
1 1 1  -21   22    5 o   16.113   0.6773  261.779   20.186  263.697   36.280  260.919   24.294   16.125   1.1250   16.102   0.7544 0.2291298E-01 1.354534 
1 1 1  -21   22    6 o   4.1514   1.1262   12.540   12.137   10.735   23.201   13.221   14.241   4.3842   1.7515   3.9187   1.4161 0.4654346 2.252377 
1 1 1  -21   22    7 o   15.630   0.6610  244.207   19.297  253.709   34.325  239.816   23.333   15.823   1.0846   15.436   0.7558 0.3870630 1.322003 
1 1 1  -21   22    8 o   22.440   0.6429  519.724   26.689  477.157   46.789  540.253   32.493   21.701   1.0780   23.179   0.7009 -1.477755 1.285873 
1 1 1  -21   22    9 o   3.7634   1.0533   2.1132   11.176   20.974   21.210  -5.1358   13.149   4.8348   1.7305   2.6921   1.2012 2.142661 2.106514 
1 1 1  -21   22   10 o   8.0678   0.8695   58.294   12.817   98.088   23.752   41.945   15.224   9.8215   1.2092   6.3141   1.2498 3.507353 1.739011 
1 1 1  -21   22   11 f   7.0155   1.0123   51.238   12.305   51.460   24.403   51.163   14.248   6.9195   1.7594   7.1115   1.0018 -0.1919494 2.024636 
1 1 1  -21   22   12 o   3.9026   1.0886   9.0076   11.201   11.338   22.310   8.2222   12.952   4.3514   1.7242   3.4539   1.3295 0.8974600 2.177242 
1 1 1  -21   22   13 o   26.279   0.6152  690.438   30.321  715.433   53.491  678.603   36.805   26.587   1.0060   25.972   0.7086 0.6148090 1.230459 
1 1 1  -21   22   14 o   15.452   0.6517  245.630   18.318  230.507   33.272  252.208   21.943   15.069   1.1040   15.834   0.6929 -0.7648993 1.303430 
1 1 1  -21   22   15 o   15.969   0.6480  256.104   19.193  262.245   34.463  253.342   23.109   16.075   1.0719   15.862   0.7284 0.2125387 1.296022 
1 1 1  -21   22   16 o   13.216   0.7876  176.086   20.818   0.0000   0.0000  176.086   20.818  ?   ?    13.216   0.7876      ?      ? 
1 1 1  -21   22   17 f   19.850   0.7012  396.625   27.839   0.0000   0.0000  396.625   27.839  ?   ?    19.850   0.7012      ?      ? 
1 1 1  -21   22   18 o   9.2810   0.9198   87.143   17.074   0.0000   0.0000   87.143   17.074  ?   ?    9.2810   0.9198      ?      ? 
1 1 1  -21   22   19 o   3.6154   1.3917   9.2136   14.193   0.0000   0.0000   9.2136   14.193  ?   ?    3.6154   1.3917      ?      ? 
1 1 1  -21   22   20 o   9.6508   0.9400   94.414   18.144   0.0000   0.0000   94.414   18.144  ?   ?    9.6508   0.9400      ?      ? 
1 1 1  -21   22   21 o   9.0726   0.7399   83.196   13.381   92.309   19.845   75.598   18.120   9.5259   1.0416   8.6193   1.0511 0.9066391 1.479817 
1 1 1  -21   22   22 o   13.983   0.5764  198.523   16.005  189.943   23.792  205.615   21.631   13.696   0.8686   14.271   0.7579 -0.5750704 1.152736 
1 1 1  -21   22   23 o   14.490   0.5724  212.795   16.471  208.842   24.668  215.976   22.127   14.358   0.8590   14.622   0.7566 -0.2643270 1.144738 
1 1 1  -21   22   24 o   5.8018   0.9727   36.191   11.114   36.423   15.624   35.953   15.813   5.8223   1.3654   5.7814   1.3856 0.4092550E-01 1.945342 
1 1 1  -21   22   25 o   13.617   0.6576  189.114   17.050  187.788   28.835  189.827   21.142   13.543   1.0646   13.692   0.7721 -0.1493912 1.315114 
1 1 1  -21   22   26 o   15.453   0.6991  239.605   19.430  233.733   22.813  255.117   37.079   15.188   0.7510   15.718   1.1795 -0.5299683 1.398292 
1 1 1  -21   22   27 o   30.228   0.6496  919.527   36.212  898.585   43.298  968.276   66.060   29.780   0.7270   30.675   1.0768 -0.8950806 1.299186 
1 1 1  -21   22   28 o   25.977   0.6389  684.610   30.491  677.078   36.451  702.159   55.642   25.849   0.7051   26.104   1.0658 -0.2548943 1.277886 
1 1 1  -21   22   29 o   11.046   0.7606  117.590   15.248  106.765   17.783  147.655   29.636   10.217   0.8703   11.876   1.2477 -1.659175 1.521266 
1 1 1  -21   22   30 o   5.8108   0.9029   38.854   10.554   52.007   13.938   21.173   16.159   7.1025   0.9812   4.5191   1.5161 2.583392 1.805874 
1 1 1  -21   22   31 o   10.496   0.6052  114.236   12.532  123.586   16.882  102.760   18.703   11.005   0.7670   9.9865   0.9364 1.018878 1.210429 
1 1 1  -21   22   32 o   5.9255   0.9234   37.783   10.620   30.493   14.018   47.603   16.270   5.2492   1.3328   6.6019   1.2784 -1.352707 1.846841 
1 1 1  -21   22   33 o   8.4421   0.6673   72.174   11.120   62.791   14.391   86.080   17.519   7.7839   0.9244   9.1004   0.9625 -1.316466 1.334527 
1 1 1  -21   22   34 o   8.5432   0.6587   75.128   11.087   70.450   14.316   82.138   17.525   8.2387   0.8688   8.8477   0.9904 -0.6089268 1.317479 
1 1 1  -21   22   35 o   7.8845   0.7602   69.816   11.013   81.045   14.362   53.790   17.157   8.8376   0.8125   6.9313   1.2850 1.906238 1.520302 
1 1 1  -21   22   36 o   6.2508   0.8682   45.027   10.251   50.648   13.138   36.282   16.388   6.9296   0.9480   5.5720   1.4548 1.357562 1.736446 
1 1 1  -21   22   37 o   7.6047   0.7180   60.783   10.755   55.367   13.837   69.048   17.093   7.2127   0.9592   7.9966   1.0688 -0.7839074 1.436084 
1 1 1  -21   22   38 o   4.2045   0.9601   17.858   9.6483   8.2987   12.486   32.024   15.200   3.2382   1.2877   5.1708   1.4244 -1.932609 1.920167 
1 1 1  -21   22   39 o   4.0753   1.0239   19.068   10.585   22.059   14.437   15.591   15.564   4.3029   1.4329   3.8476   1.4631 0.4553285 2.047891 
1 1 1  -21   23    1 o   19.224   0.5297  371.945   20.365  365.993   28.645  378.028   28.959   19.068   0.7511   19.379   0.7472 -0.3116302 1.059474 
1 1 1  -21   23    2 o   4.7752   1.0191   23.486   10.692   28.389   14.969   18.379   15.277   5.1825   1.4077   4.3679   1.4741 0.8146729 2.038263 
1 1 1  -21   23    3 o   7.5467   0.7809   57.863   11.751   52.586   16.584   63.184   16.653   7.1958   1.1523   7.8976   1.0543 -0.7017498 1.561855 
1 1 1  -21   23    4 o   19.060   0.6465  366.665   23.004  367.319   40.591  366.356   27.920   19.039   1.0660   19.081   0.7316 -0.4146004E-01 1.292912 
1 1 1  -21   23    5 o   6.7254   1.0678   53.992   13.569   28.626   24.884   64.727   16.188   5.4535   1.8805   7.9973   1.0121 -2.543860 2.135581 
1 1 1  -21   23    6 o   30.960   0.6686  977.305   38.687  943.699   67.467  993.769   47.222   30.500   1.1060   31.420   0.7515 -0.9192047 1.337142 
1 1 1  -21   23    7 o   10.754   0.7713  114.067   15.322  125.686   28.176  109.189   18.258   11.105   1.2686   10.402   0.8776 0.7034101 1.542580 
1 1 1  -21   23    8 o   32.094   0.6640  1044.54   40.120  1030.03   69.379  1051.83   49.177   31.868   1.0885   32.320   0.7608 -0.4517422 1.328040 
1 1 1  -21   23    9 o   20.966   0.6110  436.601   23.764  462.304   43.014  425.308   28.511   21.370   1.0064   20.563   0.6933 0.8068447 1.222085 
1 1 1  -21   23   10 f   14.430   0.6484  205.568   17.063  222.230   31.976  198.933   20.176   14.800   1.0803   14.059   0.7175 0.7406979 1.296867 
1 1 1  -21   23   11 o   18.699   0.6374  361.700   21.825  331.749   38.941  375.418   26.354   18.080   1.0769   19.318   0.6821 -1.238344 1.274774 
1 1 1  -21   23   12 o   26.994   0.6151  725.014   31.320  768.615   54.920  703.998   38.128   27.545   0.9969   26.443   0.7209 1.101934 1.230286 
1 1 1  -21   23   13 o   2.8653   0.9342  -9.4001   10.768 -12.9095   21.601  -8.2397   12.421   3.2700   1.4914   2.4606   1.1256 0.8093786 1.868424 
1 1 1  -21   23   14 o   25.271   0.6147  639.442   29.141  661.339   51.348  629.040   35.392   25.545   1.0051   24.997   0.7079 0.5478115 1.229338 
1 1 1  -21   23   15 o   22.173   0.6028  489.484   25.032  516.606   44.464  476.899   30.288   22.580   0.9846   21.766   0.6958 0.8137856 1.205605 
1 1 1  -21   23   16 f   23.098   0.6356  537.566   26.835  544.994   49.327  534.443   31.981   23.157   1.0651   23.038   0.6941 0.1185837 1.271258 
1 1 1  -21   23   17 o   4.6184   1.2304   15.354   13.408   23.567   28.330   12.984   15.220   5.2868   1.9820   3.9501   1.4583 1.336732 2.460719 
1 1 1  -21   23   18 o   9.2514   0.9732   91.880   14.969   84.242   29.420   94.547   17.388   8.8402   1.7260   9.6626   0.8997 -0.8224945 1.946392 
1 1 1  -21   23   19 o   10.757   0.8137  101.580   15.946  163.021   31.638   80.659   18.462   12.610   1.2545   8.9048   1.0366 3.705326 1.627375 
1 1 1  -21   23   20 o   10.551   0.7452  111.446   14.942  119.701   25.857  107.308   18.309   10.812   1.1958   10.291   0.8896 0.5209932 1.490362 
1 1 1  -21   23   21 o   7.5784   1.1345   58.739   17.196   0.0000   0.0000   58.739   17.196  ?   ?    7.5784   1.1345      ?      ? 
1 1 1  -21   23   22 o   12.283   0.6328  154.996   15.323  127.971   22.001  180.455   21.354   11.212   0.9811   13.354   0.7995 -2.141765 1.265643 
1 1 1  -21   23   23 o   14.807   0.5863  226.703   16.984  194.497   25.632  251.911   22.677   13.825   0.9270   15.789   0.7181 -1.963419 1.172639 
1 1 1  -21   23   24 o   19.617   0.5529  387.404   21.385  406.452   33.484  374.284   27.790   20.001   0.8370   19.232   0.7225 0.7691898 1.105732 
1 1 1  -21   23   25 o   7.0931   1.1301   49.375   14.241   41.918   16.539   70.750   28.002   6.2227   1.3664   7.9635   1.8004 -1.740841 2.260171 
1 1 1  -21   23   26 o   16.969   0.7539  298.100   25.272  308.856   33.628  284.144   38.306   17.365   0.9683   16.573   1.1557 0.7922688 1.507715 
1 1 1  -21   23   27 o   15.726   0.7738  257.662   24.049  271.626   32.234  240.131   36.117   16.256   0.9914   15.195   1.1884 1.061106 1.547666 
1 1 1  -21   23   28 o   3.5672   1.1156  -6.4096   16.320   5.9164   21.763 -22.2464   24.668   3.9346   1.6474   3.1998   1.5047 0.7347882 2.231206 
1 1 1  -21   23   29 o   18.420   0.5950  343.503   21.223  361.967   35.036  332.802   26.673   18.758   0.9339   18.082   0.7376 0.6764355 1.190029 
1 1 1  -21   23   30 o   11.900   0.7075  150.380   16.120  131.761   25.890  162.168   20.601   11.215   1.1543   12.585   0.8185 -1.369960 1.415021 
1 1 1  -21   23   31 o   3.4576   0.9641   6.8424   10.153  -0.2171   13.963   14.762   14.788   2.9599   1.2814   3.9554   1.4410 -0.9955647 1.928289 
1 1 1  -21   23   32 o   3.3316   0.9400   6.8013   9.7312   12.030   12.734  -0.5379   15.087   3.6227   1.3345   3.0406   1.3241 0.5820866 1.879936 
1 1 1  -21   23   33 o   10.576   0.5961  114.773   12.540  101.590   16.797  131.371   18.847   9.8946   0.8488   11.257   0.8371 -1.362782 1.192120 
1 1 1  -21   23   34 o   6.7358   0.8315   49.807   10.806   51.231   14.366   47.952   16.400   6.9473   1.0339   6.5243   1.3024 0.4229708 1.662946 
1 1 1  -21   23   35 f   3.4191   0.9432   9.6909   9.1713   10.685   11.605   8.0361   14.969   3.3998   1.2697   3.4384   1.3951 -0.3857160E-01 1.886404 
1 1 1  -21   23   36 o   3.2347   0.9239   5.8728   9.1428   1.2564   11.641   13.306   14.771   2.7383   1.1777   3.7312   1.4238 -0.9929125 1.847709 
1 1 1  -21   23   37 o   7.2159   0.8119   60.638   10.743   70.409   13.946   46.383   16.846   8.1622   0.8543   6.2695   1.3808 1.892680 1.623722 
1 1 1  -21   23   38 f   5.3175   0.8876   35.312   9.8000   45.309   12.651   20.309   15.497   6.4607   0.9790   4.1743   1.4808 2.286439 1.775158 
1 1 1  -21   24    1 o   14.640   0.5967  216.065   17.351  213.965   23.160  218.751   26.195   14.567   0.7950   14.714   0.8902 -0.1466093 1.193461 
1 1 1  -21   24    2 o   17.587   0.5274  311.607   18.544  321.809   26.279  301.490   26.171   17.876   0.7351   17.298   0.7565 0.5771332 1.054780 
1 1 1  -21   24    3 o   7.8947   0.7448   63.254   11.750   66.560   16.671   59.991   16.564   8.1023   1.0288   7.6870   1.0774 0.4153376 1.489691 
1 1 1  -21   24    4 o   8.5695   0.9510   76.288   14.405   76.325   26.494   76.272   17.164   8.4612   1.6247   8.6778   0.9890 -0.2165785 1.902000 
1 1 1  -21   24    5 o   22.398   0.6511  515.397   27.023  485.119   47.553  529.839   32.842   21.856   1.0879   22.941   0.7158 -1.085186 1.302231 
1 1 1  -21   24    6 o   28.873   0.6525  849.182   35.305  825.085   61.348  861.114   43.171   28.507   1.0760   29.240   0.7382 -0.7325382 1.304903 
1 1 1  -21   24    7 o   20.692   0.6534  446.408   24.855  397.371   43.649  469.940   30.236   19.775   1.1036   21.608   0.6997 -1.832897 1.306708 
1 1 1  -21   24    8 o   14.695   0.6940  226.536   18.320  200.240   33.397  237.855   21.911   14.019   1.1911   15.371   0.7128 -1.351553 1.388073 
1 1 1  -21   24    9 o   12.724   0.7067  164.835   16.128  162.253   30.358  165.850   19.037   12.617   1.2031   12.831   0.7418 -0.2143784 1.413393 
1 1 1  -21   24   10 o   8.5111   0.8527   70.196   12.817   81.805   25.707   66.355   14.786   8.9214   1.4408   8.1008   0.9127 0.8206568 1.705495 
1 1 1  -21   24   11 o   20.779   0.6255  442.075   23.871  421.650   42.837  451.274   28.748   20.381   1.0509   21.177   0.6788 -0.7955265 1.251043 
1 1 1  -21   24   12 o   17.020   0.6519  302.798   20.138  269.298   36.155  317.866   24.247   16.270   1.1111   17.771   0.6822 -1.500959 1.303819 
1 1 1  -21   24   13 o   8.0215   0.9598   68.051   13.300   65.245   25.204   69.134   15.657   7.7827   1.6693   8.2603   0.9478 -0.4776087 1.919574 
1 1 1  -21   24   14 o   16.849   0.6506  295.444   20.045  267.314   35.701  308.395   24.224   16.200   1.1019   17.497   0.6922 -1.297029 1.301252 
1 1 1  -21   24   15 o   17.446   0.6052  302.875   19.851  322.398   35.057  293.661   24.084   17.822   0.9835   17.070   0.7054 0.7511139 1.210368 
1 1 1  -21   24   16 o   15.639   0.7217  259.425   19.327  227.127   37.805  270.853   22.488   14.882   1.2702   16.397   0.6858 -1.515061 1.443494 
1 1 1  -21   24   17 o   11.156   0.7976  124.863   15.688  131.784   30.836  122.446   18.223   11.309   1.3634   11.004   0.8280 0.3049316 1.595111 
1 1 1  -21   24   18 o   7.5734   1.1192   62.320   14.099   57.827   29.850   63.610   15.996   7.2403   1.9967   7.9065   1.0116 -0.6661696 2.238357 
1 1 1  -21   24   19 f   7.1860   1.1069   59.558   14.033   44.024   27.533   65.010   16.311   6.3833   1.9644   7.9886   1.0209 -1.605302 2.213866 
1 1 1  -21   24   20 o   7.3861   1.0487   64.919   13.774   41.170   24.962   75.315   16.516   6.1681   1.8650   8.6041   0.9598 -2.435977 2.097456 
1 1 1  -21   24   21 o   4.9644   1.4675   26.226   15.586   0.0000   0.0000   26.226   15.586  ?   ?    4.9644   1.4675      ?      ? 
1 1 1  -21   24   22 o   10.144   0.9360  104.935   18.989   0.0000   0.0000  104.935   18.989  ?   ?    10.144   0.9360      ?      ? 
1 1 1  -21   24   23 o   4.6150   0.9915   19.308   10.828   6.2747   14.262   37.037   16.635   3.3986   1.3678   5.8313   1.4359 -2.432718 1.983065 
1 1 1  -21   24   24 o   5.2291   0.9476   29.997   10.833   45.310   14.907   12.860   15.770   6.5238   1.1862   3.9344   1.4781 2.589419 1.895214 
1 1 1  -21   24   25 o   2.9604   0.9732 -13.4831   9.8479 -16.6604   10.769   2.7438   24.337   1.9178   0.9266   4.0031   1.7117 -2.085315 1.946427 
1 1 1  -21   24   26 o   8.7818   1.0293   93.122   13.498  100.257   15.235   67.083   29.107   9.9245   0.7676   7.6391   1.9101 2.285378 2.058594 
1 1 1  -21   24   27 o   3.8872   1.1289   4.3506   12.707  -0.9401   14.804   19.159   24.768   3.0259   1.3147   4.7485   1.8355 -1.722537 2.257765 
1 1 1  -21   24   28 o   4.5590   1.2599   15.805   16.708   9.1822   22.401   24.110   25.084   4.1125   1.6920   5.0054   1.8673 -0.8928781 2.519848 
1 1 1  -21   24   29 o   16.951   0.5998  291.314   19.722  310.132   32.485  280.328   24.820   17.330   0.9372   16.571   0.7489 0.7588348 1.199689 
1 1 1  -21   24   30 o   9.0062   0.8863   91.880   14.333   71.374   23.452  104.105   18.108   7.9750   1.5259   10.037   0.9020 -2.062425 1.772597 
1 1 1  -21   24   31 o   8.0216   0.9545   73.588   14.042   59.612   22.743   82.198   17.852   7.1819   1.6217   8.8613   1.0073 -1.679325 1.909065 
1 1 1  -21   24   32 o   7.4182   0.9021   61.944   12.703   53.027   19.398   68.640   16.809   6.7883   1.4713   8.0482   1.0443 -1.259909 1.804214 
1 1 1  -21   24   33 f   5.7303   1.0287   38.599   11.899   32.448   17.566   43.815   16.175   5.2552   1.5590   6.2053   1.3424 -0.9501638 2.057300 
1 1 1  -21   24   34 o   3.7355   1.0298   11.490   11.130   17.080   16.760   7.0783   14.887   4.0996   1.5269   3.3714   1.3823 0.7281876 2.059668 
1 1 1  -21   24   35 o   11.654   0.7109  151.936   15.627  120.262   24.803  172.786   20.123   10.445   1.1872   12.862   0.7822 -2.417006 1.421770 
1 1 1  -21   24   36 o   3.0606   0.9412   0.7287   10.998  -6.1162   16.019   6.8308   15.125   2.7981   1.2793   3.3231   1.3808 -0.5250301 1.882370 
1 1 1  -21   24   37 o   8.2412   0.8644   78.462   13.426   72.698   21.179   82.334   17.360   7.7910   1.4111   8.6914   0.9987 -0.9004240 1.728755 
1 1 1  -21   25    1 o   6.2362   1.2678   30.174   14.356   20.815   16.013   68.510   32.409   4.5745   1.5084   7.8979   2.0380 -3.323363 2.535558 
1 1 1  -21   25    2 o   16.725   0.7256  264.526   21.405  244.891   24.581  326.110   43.534   15.580   0.7889   17.871   1.2181 -2.290457 1.451192 
1 1 1  -21   25    3 o   7.0535   0.9996   50.519   13.173   44.208   16.327   62.290   22.296   6.4608   1.3084   7.6461   1.5116 -1.185260 1.999198 
1 1 1  -21   25    4 o   15.984   0.7147  263.238   21.994  243.221   35.586  275.611   27.978   15.451   1.1516   16.518   0.8469 -1.066948 1.429493 
1 1 1  -21   25    5 o   28.697   0.6872  857.067   36.834  768.274   62.942  903.313   45.424   27.461   1.1460   29.932   0.7588 -2.471087 1.374448 
1 1 1  -21   25    6 o   13.273   0.7690  183.950   19.470  161.616   31.647  197.551   24.697   12.570   1.2589   13.977   0.8835 -1.407020 1.537945 
1 1 1  -21   25    7 o   14.493   0.6726  210.871   17.888  217.848   32.804  207.918   21.340   14.625   1.1215   14.361   0.7430 0.2638979 1.345275 
1 1 1  -21   25    8 o   10.229   0.8387  109.174   14.848  102.010   29.088  111.699   17.266   9.9422   1.4629   10.516   0.8210 -0.5737209 1.677493 
1 1 1  -21   25    9 f   15.624   0.6635  248.282   18.974  245.092   34.550  249.660   22.704   15.510   1.1138   15.738   0.7213 -0.2287645 1.326988 
1 1 1  -21   25   10 o   25.180   0.6335  647.499   29.473  626.825   52.519  657.004   35.609   24.823   1.0579   25.536   0.6972 -0.7135582 1.266973 
1 1 1  -21   25   11 f   27.856   0.6418  791.848   33.154  769.763   58.754  802.166   40.159   27.501   1.0682   28.211   0.7117 -0.7104321 1.283624 
1 1 1  -21   25   12 o   7.2066   1.0103   55.821   12.600   51.855   24.523   57.244   14.687   6.9037   1.7683   7.5095   0.9779 -0.6057935 2.020643 
1 1 1  -21   25   13 o   22.194   0.6242  505.086   25.646  481.583   45.353  516.135   31.096   21.756   1.0423   22.633   0.6870 -0.8770390 1.248327 
1 1 1  -21   25   14 o   11.240   0.7090  117.645   14.969  161.375   27.565   99.357   17.826   12.579   1.0957   9.9016   0.9001 2.677408 1.418000 
1 1 1  -21   25   15 o   25.299   0.6189  647.419   29.320  651.284   51.467  645.562   35.676   25.297   1.0173   25.300   0.7050 -0.3545761E-02 1.237705 
1 1 1  -21   25   16 o   17.807   0.6672  322.883   21.104  320.339   40.411  323.837   24.747   17.694   1.1419   17.920   0.6905 -0.2255230 1.334450 
1 1 1  -21   25   17 o   4.5259   1.1587   19.281   12.617   3.5845   28.005   23.278   14.133   4.3497   1.8475   4.7021   1.3992 -0.3524041 2.317487 
1 1 1  -21   25   18 o   3.6293   1.1110  -4.4786   12.073   13.636   27.150  -8.9434   13.479   4.7087   1.8899   2.5498   1.1686 2.158875 2.222051 
1 1 1  -21   25   19 o   21.203   0.6285  443.202   24.578  493.553   45.419  422.354   29.226   21.967   1.0338   20.440   0.7149 1.526777 1.256942 
1 1 1  -21   25   20 o   16.352   0.7391  270.744   24.171   0.0000   0.0000  270.744   24.171  ?   ?    16.352   0.7391      ?      ? 
1 1 1  -21   25   21 o   3.2503   1.3388   4.1710   14.045   0.0000   0.0000   4.1710   14.045  ?   ?    3.2503   1.3388      ?      ? 
1 1 1  -21   25   22 o   6.1207   1.3405   40.561   15.956   0.0000   0.0000   40.561   15.956  ?   ?    6.1207   1.3405      ?      ? 
1 1 1  -21   25   23 o   12.752   0.8342  165.676   21.276   0.0000   0.0000  165.676   21.276  ?   ?    12.752   0.8342      ?      ? 
1 1 1  -21   25   24 o   13.286   0.7427  174.183   16.071  168.485   17.972  196.914   35.896   12.887   0.6973   13.685   1.3115 -0.7979994 1.485379 
1 1 1  -21   25   25 o   8.8264   0.8338   73.275   12.518   66.727   14.097   97.689   27.223   8.0715   0.8733   9.5813   1.4206 -1.509806 1.667585 
1 1 1  -21   25   26 o   2.4046   0.8427 -20.8233   9.4451 -20.1502   10.294 -24.4071   23.752   1.7481   0.8579   3.0610   1.4506 -1.312924 1.685328 
1 1 1  -21   25   27 o   10.433   0.7874  110.070   13.911  106.930   15.826  120.741   29.177   10.231   0.7734   10.634   1.3719 -0.4028940 1.574858 
1 1 1  -21   25   28 o   4.8023   0.9347   23.756   10.238   8.8450   13.988   40.956   15.024   3.4935   1.3713   6.1111   1.2707 -2.617598 1.869490 
1 1 1  -21   25   29 o   8.4143   0.6945   74.138   11.610   78.683   15.892   68.937   17.001   8.7155   0.9117   8.1130   1.0478 0.6024818 1.388908 
1 1 1  -21   25   30 o   14.106   0.5374  204.788   15.118  205.745   20.660  203.685   22.182   14.157   0.7297   14.055   0.7891 0.1019316 1.074782 
1 1 1  -21   25   31 o   12.453   0.5554  159.938   13.802  152.478   18.765  168.730   20.371   12.144   0.7726   12.761   0.7981 -0.6168003 1.110808 
1 1 1  -21   25   32 o   10.020   0.6111  104.970   12.145  105.794   16.221  103.920   18.322   10.093   0.8035   9.9461   0.9210 0.1473722 1.222285 
1 1 1  -21   25   33 o   11.231   0.5832  133.085   12.940  144.301   17.544  119.702   19.164   11.800   0.7434   10.662   0.8987 1.138626 1.166335 
1 1 1  -21   25   34 o   13.655   0.5335  193.539   14.536  181.534   19.776  207.646   21.437   13.200   0.7491   14.109   0.7597 -0.9093733 1.066909 
1 1 1  -21   25   35 o   2.8327   0.8986  -2.7334   10.568  -4.2858   15.229  -1.2913   14.678   2.7933   1.2655   2.8721   1.2761 -0.7875037E-01 1.797139 
1 1 1  -21   25   36 o   9.4784   0.7391   97.543   13.808  106.405   21.761   91.572   17.865   9.7765   1.1129   9.1803   0.9730 0.5962973 1.478295 
1 1 1  -21   26    1 o   31.238   0.6898  948.388   39.991  883.335   47.596  1104.57   73.749   29.568   0.8049   32.907   1.1206 -3.338360 1.379665 
1 1 1  -21   26    2 o   17.545   0.7436  311.453   22.780  309.568   26.402  316.945   45.061   17.516   0.7537   17.575   1.2820 -0.5906677E-01 1.487124 
1 1 1  -21   26    3 o   5.3098   1.3789   25.192   19.447   32.595   24.546   12.711   31.872   5.6456   1.8678   4.9740   2.0290 0.6716213 2.757843 
1 1 1  -21   26    4 o   12.660   0.9691  161.475   24.106  147.083   30.820  184.154   38.688   11.971   1.2873   13.350   1.4490 -1.378313 1.938221 
1 1 1  -21   26    5 f   21.663   0.7915  474.893   34.147  437.341   45.803  521.879   51.234   20.712   1.1057   22.615   1.1328 -1.902727 1.582954 
1 1 1  -21   26    6 o   10.738   1.1152  116.544   22.817   87.289   29.425  160.670   36.138   9.0083   1.6954   12.468   1.4492 -3.459512 2.230405 
1 1 1  -21   26    7 o   7.8067   1.2238   65.949   19.217   86.267   27.103   45.405   27.253   9.1272   1.4847   6.4863   1.9459 2.640948 2.447650 
1 1 1  -21   26    8 o   19.035   0.6442  369.299   22.882  361.419   40.157  373.089   27.845   18.837   1.0659   19.234   0.7239 -0.3961658 1.288453 
1 1 1  -21   26    9 o   13.786   0.7391  207.674   18.052  160.435   32.227  229.273   21.791   12.495   1.2895   15.077   0.7227 -2.581323 1.478233 
1 1 1  -21   26   10 o   17.571   0.6725  323.845   21.934  283.728   37.642  344.469   26.989   16.666   1.1293   18.477   0.7304 -1.811142 1.344917 
1 1 1  -21   26   11 o   5.6652   1.0952   37.730   14.303   6.0871   25.246   52.687   17.357   4.2707   1.7801   7.0597   1.2763 -2.789021 2.190326 
1 1 1  -21   26   12 o   12.366   0.6846  149.205   15.372  170.537   29.356  141.145   18.044   12.912   1.1367   11.820   0.7633 1.092510 1.369239 
1 1 1  -21   26   13 o   10.358   0.7342   98.452   14.079  140.011   26.830   82.658   16.540   11.694   1.1472   9.0232   0.9165 2.670666 1.468345 
1 1 1  -21   26   14 o   25.611   0.6255  667.496   29.947  659.825   52.500  671.196   36.461   25.434   1.0321   25.787   0.7070 -0.3526726 1.250995 
1 1 1  -21   26   15 f   17.647   0.6159  309.369   20.286  334.805   36.462  297.967   24.413   18.118   1.0062   17.177   0.7106 0.9414215 1.231881 
1 1 1  -21   26   16 o   12.222   0.7403  148.929   16.244  161.899   31.238  144.122   19.017   12.519   1.2476   11.925   0.7974 0.5940342 1.480665 
1 1 1  -21   26   17 o   5.8758   1.2151   34.207   13.192   44.515   28.429   31.378   14.892   6.3656   2.0023   5.3860   1.3771 0.9796219 2.430139 
1 1 1  -21   26   18 o   8.0755   1.0708   70.548   14.132   68.696   29.635   71.094   16.077   7.8111   1.9124   8.3398   0.9639 -0.5286860 2.141540 
1 1 1  -21   26   19 o   21.070   0.7011  449.377   29.546   0.0000   0.0000  449.377   29.546  ?   ?    21.070   0.7011      ?      ? 
1 1 1  -21   26   20 o   18.106   0.6941  331.916   25.135   0.0000   0.0000  331.916   25.135  ?   ?    18.106   0.6941      ?      ? 
1 1 1  -21   26   21 o   3.5598   1.4020   8.4732   14.669   0.0000   0.0000   8.4732   14.669  ?   ?    3.5598   1.4020      ?      ? 
1 1 1  -21   26   22 o   15.058   0.7527  230.621   22.670   0.0000   0.0000  230.621   22.670  ?   ?    15.058   0.7527      ?      ? 
1 1 1  -21   26   23 o   3.9079   1.7295  -3.6478   26.710   0.0000   0.0000  -3.6478   26.710  ?   ?    3.9079   1.7295      ?      ? 
1 1 1  -21   26   24 o   6.5882   1.2922   44.314   17.702   27.708   22.004   74.780   29.805   5.1273   1.7683   8.0491   1.8846 -2.921815 2.584342 
1 1 1  -21   26   25 o   12.018   0.7632  135.974   14.916  126.510   16.554  176.808   34.387   11.139   0.7431   12.896   1.3332 -1.757154 1.526317 
1 1 1  -21   26   26 o   13.376   0.6961  179.369   16.036  173.529   18.361  198.147   32.924   13.050   0.7035   13.703   1.2014 -0.6529408 1.392176 
1 1 1  -21   26   27 o   9.9333   0.6148  102.245   12.030  104.708   15.835   98.884   18.499   10.104   0.7836   9.7626   0.9475 0.3412676 1.229515 
1 1 1  -21   26   28 o   12.664   0.6646  171.040   15.656  179.298   19.244  154.875   26.925   13.228   0.7274   12.100   1.1126 1.127821 1.329296 
1 1 1  -21   26   29 o   14.794   0.6663  240.113   17.846  258.781   21.705  201.154   31.354   15.886   0.6832   13.702   1.1442 2.183964 1.332614 
1 1 1  -21   26   30 o   9.0121   0.6949   89.776   11.836  112.159   15.957   62.401   17.647   10.415   0.7661   7.6090   1.1596 2.806183 1.389800 
1 1 1  -21   26   31 o   14.672   0.5166  222.665   15.082  225.755   20.429  218.965   22.359   14.809   0.6898   14.534   0.7692 0.2748260 1.033137 
1 1 1  -21   26   32 o   6.7986   0.8080   50.339   10.712   45.818   14.183   56.341   16.342   6.4077   1.1489   7.1895   1.1365 -0.7817478 1.616083 
1 1 1  -21   26   33 o   12.715   0.5469  169.113   13.846  169.651   18.757  168.469   20.526   12.764   0.7348   12.665   0.8103 0.9871769E-01 1.093838 
1 1 1  -21   26   34 o   3.8081   1.0210   14.997   10.724   13.223   15.624   16.578   14.747   3.7113   1.4513   3.9050   1.4365 -0.1937377 2.042028 
1 1 1  -21   26   35 f   7.1623   0.8854   60.216   12.051   77.914   17.085   42.694   17.000   8.4375   1.0125   5.8870   1.4527 2.550493 1.770746 
1 1 1  -21   27    1 o   6.5123   1.0465   43.554   12.987   36.633   16.251   55.782   21.602   5.8365   1.4084   7.1881   1.5483 -1.351588 2.093050 
1 1 1  -21   27    2 o   26.024   0.5452  683.314   28.333  630.726   39.257  740.489   40.934   24.976   0.7859   27.073   0.7560 -2.097235 1.090492 
1 1 1  -21   27    3 o   9.9529   0.9412  102.622   17.940  100.696   29.831  103.714   22.455   9.8335   1.5168   10.072   1.1147 -0.2386684 1.882358 
1 1 1  -21   27    4 o   15.072   0.7477  238.976   21.111  209.206   35.563  255.174   26.233   14.266   1.2464   15.877   0.8261 -1.610938 1.495342 
1 1 1  -21   27    5 o   8.6196   1.0956   88.164   17.184   46.591   26.904  116.811   22.333   6.5358   1.9269   10.703   1.0433 -4.167610 2.191236 
1 1 1  -21   27    6 o   16.687   0.7787  284.498   25.982  288.460   37.234  280.738   36.273   16.798   1.1083   16.576   1.0941 0.2217808 1.557378 
1 1 1  -21   27    7 o   5.1664   1.2241   24.769   16.196   6.5471   23.429   41.446   22.414   4.1564   1.7221   6.1764   1.7401 -2.019936 2.448193 
1 1 1  -21   27    8 o   5.4184   1.2736   27.173   17.572   7.2882   24.892   46.929   24.810   4.2898   1.7760   6.5471   1.8259 -2.257350 2.547212 
1 1 1  -21   27    9 o   5.1776   1.2979   24.010   17.481   37.049   24.946   11.431   24.503   5.9040   1.8778   4.4512   1.7923 1.452880 2.595829 
1 1 1  -21   27   10 o   12.261   0.8806  154.433   21.495  135.149   29.632  175.850   31.227   11.441   1.2950   13.081   1.1936 -1.640548 1.761189 
1 1 1  -21   27   11 o   7.9466   1.2178   69.291   18.803   64.258   26.782   74.184   26.404   7.6341   1.7859   8.2592   1.6561 -0.6250978 2.435588 
1 1 1  -21   27   12 o   13.980   0.8516  205.943   23.120  254.523   32.193  154.204   33.223   15.780   1.0200   12.180   1.3639 3.600709 1.703126 
1 1 1  -21   27   13 o   3.2332   1.0197 -11.3483   13.500   5.0928   21.399 -22.2171   17.399   3.9185   1.6365   2.5480   1.2171 1.370495 2.039473 
1 1 1  -21   27   14 o   18.533   0.6192  339.452   21.665  380.334   38.345  320.283   26.257   19.282   0.9943   17.784   0.7382 1.497547 1.238426 
1 1 1  -21   27   15 o   7.9961   0.9791   67.747   14.367   68.358   24.865   67.441   17.604   7.8944   1.6289   8.0978   1.0869 -0.2034111 1.958231 
1 1 1  -21   27   16 f   11.917   0.7572  150.755   16.371  134.222   29.328  158.238   19.731   11.352   1.2918   12.483   0.7903 -1.130692 1.514385 
1 1 1  -21   27   17 o   7.3343   1.1257   57.441   14.226   59.829   29.221   56.699   16.287   7.2530   1.9654   7.4156   1.0981 -0.1625910 2.251407 
1 1 1  -21   27   18 o   10.057   0.8526   98.464   14.752  118.700   30.925   92.503   16.785   10.595   1.4595   9.5185   0.8817 1.076231 1.705115 
1 1 1  -21   27   19 o   19.538   0.6972  387.112   27.244   0.0000   0.0000  387.112   27.244  ?   ?    19.538   0.6972      ?      ? 
1 1 1  -21   27   20 o   6.1834   1.2578   41.379   15.025   0.0000   0.0000   41.379   15.025  ?   ?    6.1834   1.2578      ?      ? 
1 1 1  -21   27   21 o   4.1605   1.3920   17.705   13.621   0.0000   0.0000   17.705   13.621  ?   ?    4.1605   1.3920      ?      ? 
1 1 1  -21   27   22 o   22.490   0.6982  514.074   31.404   0.0000   0.0000  514.074   31.404  ?   ?    22.490   0.6982      ?      ? 
1 1 1  -21   27   23 o   3.5277   1.0624  -4.1131   14.925   14.699   19.089 -33.6986   23.939   4.1963   1.6144   2.8591   1.3814 1.337209 2.124766 
1 1 1  -21   27   24 o   14.024   0.8419  209.585   23.230  223.754   30.967  191.350   35.130   14.649   1.0570   13.400   1.3108 1.249040 1.683880 
1 1 1  -21   27   25 o   3.3357   1.0682  -8.1600   15.425   1.5876   18.719 -28.7801   27.226   3.4633   1.4915   3.2081   1.5296 0.2552285 2.136407 
1 1 1  -21   27   26 o   5.9965   1.1221   43.519   11.686   45.902   12.695   30.292   29.911   6.6379   0.9563   5.3552   2.0302 1.282719 2.244119 
1 1 1  -21   27   27 o   10.398   0.6829  105.414   13.213   92.944   15.658  136.250   24.623   9.4712   0.8266   11.324   1.0872 -1.852946 1.365763 
1 1 1  -21   27   28 o   12.462   0.5556  163.805   13.561  185.568   18.343  137.573   20.138   13.445   0.6822   11.480   0.8771 1.965197 1.111176 
1 1 1  -21   27   29 o   9.0060   0.6695   84.726   12.002   75.098   16.186   96.485   17.888   8.4364   0.9593   9.5756   0.9340 -1.139175 1.338911 
1 1 1  -21   27   30 o   21.616   0.5094  483.546   22.000  500.949   30.899  465.651   31.332   22.029   0.7013   21.202   0.7389 0.8267460 1.018720 
1 1 1  -21   27   31 o   5.6393   1.0011   37.754   11.265   37.471   16.377   38.008   15.521   5.5986   1.4507   5.6799   1.3799 -0.8126545E-01 2.002198 
1 1 1  -21   27   32 o   6.3625   0.9465   47.629   11.655   43.433   16.844   51.482   16.143   6.0279   1.4205   6.6971   1.2513 -0.6692138 1.892983 
1 1 1  -21   27   33 o   4.2615   0.9917   20.181   10.832   6.6852   15.418   33.335   15.222   3.3009   1.3846   5.2221   1.4200 -1.921182 1.983330 
1 1 1  -21   28    1 o   11.035   0.7087  128.136   15.087  142.939   19.713  107.205   23.441   11.865   0.8308   10.205   1.1485 1.659879 1.417494 
1 1 1  -21   28    2 o   8.4014   0.8017   72.742   13.318   73.647   17.639   71.542   20.312   8.4808   1.0399   8.3221   1.2204 0.1587267 1.603367 
1 1 1  -21   28    3 o   8.3361   1.1030   82.539   16.776   49.192   27.257  102.877   21.286   6.6534   1.9333   10.019   1.0623 -3.365524 2.205904 
1 1 1  -21   28    4 o   14.996   0.7579  239.388   21.228  203.123   35.574  259.443   26.454   14.005   1.2701   15.987   0.8274 -1.981972 1.515778 
1 1 1  -21   28    5 o   4.5841   1.1668   19.857   13.681   8.9008   24.299   24.943   16.554   4.2975   1.7645   4.8707   1.5273 -0.5731854 2.333637 
1 1 1  -21   28    6 f   16.252   0.6872  278.194   20.093  249.389   36.627  290.595   24.032   15.552   1.1775   16.952   0.7088 -1.399477 1.374433 
1 1 1  -21   28    7 o   12.429   0.7354  161.245   16.406  151.276   30.389  165.345   19.490   12.084   1.2574   12.774   0.7628 -0.6903419 1.470706 
1 1 1  -21   28    8 o   11.012   0.8181  126.191   16.131  122.231   30.229  127.767   19.074   10.814   1.3977   11.210   0.8508 -0.3958101 1.636247 
1 1 1  -21   28    9 o   18.983   0.6725  371.254   23.776  358.802   41.684  377.258   28.946   18.670   1.1163   19.296   0.7501 -0.6256771 1.344915 
1 1 1  -21   28   10 o   14.552   0.7206  224.822   19.503  193.900   33.130  241.221   24.127   13.686   1.2103   15.418   0.7824 -1.732161 1.441215 
1 1 1  -21   28   11 o   5.6182   1.1924   30.053   17.166  -0.3737   24.498   59.405   24.061   3.9086   1.6947   7.3278   1.6779 -3.419227 2.384801 
1 1 1  -21   28   12 o   16.201   0.6587  262.314   19.236  254.843   22.597  281.974   36.659   15.863   0.7122   16.540   1.1082 -0.6763010 1.317359 
1 1 1  -21   28   13 o   10.472   0.7562  104.383   14.434   93.568   16.852  134.164   27.965   9.5786   0.8797   11.365   1.2303 -1.786164 1.512435 
1 1 1  -21   28   14 o   17.809   0.6754  320.991   24.059  320.991   24.059   0.0000   0.0000   17.809   0.6754  ?   ?       ?      ? 
1 1 1  -21   28   15 o   17.183   0.6736  298.941   23.150  298.941   23.150   0.0000   0.0000   17.183   0.6736  ?   ?       ?      ? 
1 1 1  -21   28   16 o   17.068   0.6169  281.372   19.104  260.704   22.339  337.655   36.863   16.033   0.6967   18.102   1.0182 -2.069708 1.233707 
1 1 1  -21   28   17 o   6.3406   1.0456   42.581   11.918   40.405   13.949   48.461   22.932   6.1340   1.1799   6.5472   1.7266 -0.4131665 2.091214 
1 1 1  -21   28   18 o   6.3659   1.1081   44.510   13.515   42.893   16.691   47.586   23.028   6.2557   1.3718   6.4762   1.7405 -0.2204194 2.216176 
1 1 1  -21   28   19 o   4.5859   1.7088   19.414   20.994   0.0000   0.0000   19.414   20.994  ?   ?    4.5859   1.7088      ?      ? 
1 1 1  -21   28   20 o   13.767   0.7806  193.523   21.495   0.0000   0.0000  193.523   21.495  ?   ?    13.767   0.7806      ?      ? 
1 1 1  -21   28   21 o   3.9808   1.4494   14.838   14.959   0.0000   0.0000   14.838   14.959  ?   ?    3.9808   1.4494      ?      ? 
1 1 1  -21   28   22 o   6.7040   1.6959   51.738   22.754   0.0000   0.0000   51.738   22.754  ?   ?    6.7040   1.6959      ?      ? 
1 1 1  -21   28   23 o   5.6852   1.2131   36.310   15.443   49.715   22.400   24.168   21.318   6.5467   1.6968   4.8237   1.7340 1.722992 2.426116 
1 1 1  -21   28   24 o   4.2029   1.1877   11.823   15.025   4.7902   19.448   22.235   23.664   3.6469   1.5437   4.7590   1.8054 -1.112108 2.375398 
1 1 1  -21   28   25 o   14.263   0.8340  220.458   23.409  234.546   31.218  202.359   35.383   14.891   1.0482   13.635   1.2975 1.256183 1.668059 
1 1 1  -21   28   26 o   7.1935   1.0033   60.556   13.641   49.977   21.863   67.300   17.456   6.4520   1.6784   7.9349   1.0999 -1.482966 2.006669 
1 1 1  -21   28   27 o   6.4014   1.0728   42.931   13.491   73.456   23.042   27.007   16.642   7.9687   1.5009   4.8342   1.5333 3.134494 2.145615 
1 1 1  -21   28   28 o   9.6728   0.6926  101.821   12.939  125.558   17.870   75.664   18.759   10.976   0.8141   8.3699   1.1206 2.605895 1.385123 
1 1 1  -21   28   29 o   10.322   0.6408  112.879   13.208  119.745   18.685  106.022   18.672   10.654   0.8769   9.9898   0.9345 0.6643124 1.281536 
1 1 1  -21   28   30 o   5.1249   0.9928   30.818   11.097   44.800   16.045   17.997   15.364   6.1933   1.3347   4.0566   1.4701 2.136737 1.985627 
1 1 1  -21   28   31 o   5.6104   1.0188   38.067   11.626   46.744   16.903   30.277   16.015   6.2556   1.3874   4.9652   1.4922 1.290418 2.037501 
1 1 1  -21   28   32 o   5.9448   0.9720   42.845   11.368   48.168   15.968   37.375   16.188   6.3888   1.2940   5.5009   1.4507 0.8879642 1.943937 
1 1 1  -21   29    1 o   6.0068   0.9584   34.641   12.399   12.440   16.005   67.972   19.610   3.9205   1.4854   8.0931   1.2115 -4.172592 1.916803 
1 1 1  -21   29    2 o   24.149   0.5393  592.228   25.951  528.469   36.320  658.731   37.093   22.804   0.7964   25.494   0.7275 -2.689537 1.078630 
1 1 1  -21   29    3 o   9.1415   1.1017  102.997   17.267   58.394   29.394  126.498   21.336   7.1659   1.9835   11.117   0.9596 -3.951117 2.203449 
1 1 1  -21   29    4 o   12.145   0.7448  143.323   17.085  177.587   30.720  127.980   20.557   13.098   1.1727   11.193   0.9183 1.905021 1.489509 
1 1 1  -21   29    5 o   3.2055   0.9734  -0.4093   11.489 -26.9875   23.101   8.3242   13.242   2.9675   1.4132   3.4435   1.3390 -0.4760087 1.946873 
1 1 1  -21   29    6 o   6.0041   1.0850   42.226   12.750   26.314   25.031   47.801   14.816   5.1976   1.8776   6.8107   1.0877 -1.613074 2.169912 
1 1 1  -21   29    7 o   15.940   0.7394  284.415   20.409  210.792   37.146  316.248   24.425   14.206   1.3074   17.674   0.6910 -3.467793 1.478781 
1 1 1  -21   29    8 o   18.839   0.6700  372.199   22.995  340.616   41.272  386.416   27.691   18.149   1.1370   19.529   0.7090 -1.379416 1.339947 
1 1 1  -21   29    9 o   6.6624   1.0948   45.708   13.529   59.304   24.357   39.641   16.270   7.2917   1.7013   6.0331   1.3785 1.258578 2.189677 
1 1 1  -21   29   10 o   16.782   0.5225  284.633   17.499  265.895   23.833  306.550   25.776   16.186   0.7362   17.377   0.7417 -1.191498 1.045044 
1 1 1  -21   29   11 o   19.488   0.5842  376.097   21.760  351.566   26.693  424.694   37.571   18.614   0.7170   20.362   0.9226 -1.748131 1.168445 
1 1 1  -21   29   12 o   18.337   0.5755  333.112   20.234  310.506   24.908  376.975   34.696   17.490   0.7121   19.184   0.9043 -1.694103 1.151021 
1 1 1  -21   29   13 o   7.3611   0.8812   53.746   11.782   47.730   13.994   68.392   21.836   6.7987   1.0292   7.9234   1.4306 -1.124654 1.762326 
1 1 1  -21   29   14 o   3.4362   1.0030   5.8232   10.372   7.3960   12.144   1.5821   19.942   3.2706   1.2794   3.6017   1.5450 -0.3311348 2.005975 
1 1 1  -21   29   15 o   11.465   0.7121  140.208   14.498  146.263   17.209  125.404   26.909   11.995   0.7174   10.935   1.2305 1.060151 1.424298 
1 1 1  -21   29   16 o   7.5836   0.9713   72.528   12.208   84.947   14.443   41.451   22.848   9.1223   0.7916   6.0450   1.7739 3.077249 1.942557 
1 1 1  -21   29   17 o   4.9848   1.4417   27.339   15.189   27.339   15.189   0.0000   0.0000   4.9848   1.4417  ?   ?       ?      ? 
1 1 1  -21   29   18 o   7.9045   1.1168   65.305   17.655   65.305   17.655   0.0000   0.0000   7.9045   1.1168  ?   ?       ?      ? 
1 1 1  -21   29   19 o   12.306   0.8518  155.629   20.965  155.629   20.965   0.0000   0.0000   12.306   0.8518  ?   ?       ?      ? 
1 1 1  -21   29   20 o   14.016   0.6943  200.621   18.810  190.934   23.507  217.868   31.365   13.614   0.8634   14.418   1.0877 -0.8047934 1.388679 
1 1 1  -21   29   21 o   8.3282   0.8555   68.092   13.334   50.268   16.357  103.395   23.020   6.7746   1.2534   9.8819   1.1647 -3.107317 1.711044 
1 1 1  -21   29   22 o   11.667   0.8657  147.241   19.750  181.842   28.071  113.325   27.792   13.131   1.0689   10.203   1.3620 2.928436 1.731371 
1 1 1  -21   29   23 o   11.224   0.8617  136.598   19.164  156.853   27.165  116.527   27.041   12.120   1.1207   10.327   1.3092 1.792449 1.723314 
1 1 1  -21   29   24 o   7.3454   1.0976   64.067   16.451   97.227   23.514   32.272   23.025   9.4514   1.2439   5.2393   1.8088 4.212120 2.195236 
1 1 1  -21   29   25 o   4.0642   1.1780   10.011   15.436   1.2364   20.451   21.629   23.531   3.5056   1.5337   4.6228   1.7885 -1.117193 2.356046 
1 1 1  -21   29   26 o   9.7415   1.0512  111.785   19.180  130.288   25.744   88.702   28.754   10.944   1.1761   8.5387   1.7427 2.405447 2.102475 
1 1 1  -21   29   27 o   4.5423   1.1357   22.629   13.090   31.734   19.489   15.145   17.669   5.1047   1.6632   3.9799   1.5470 1.124873 2.271428 
1 1 1  -21   29   28 o   3.1025   0.9724  -3.4050   12.227   7.7181   18.217 -12.5232   16.493   3.5775   1.5031   2.6276   1.2340 0.9498847 1.944704 
1 1 1  -21   29   29 o   6.9093   0.9263   55.361   12.295   52.943   16.642   58.268   18.243   6.7636   1.2771   7.0551   1.3420 -0.2915435 1.852504 
1 1 1  -21   29   30 o   4.9337   0.9512   28.094   11.633   51.275   16.380   4.5034   16.524   6.6086   1.2856   3.2588   1.4024 3.349764 1.902455 
1 1 1  -21   30    1 o   12.740   0.6212  164.835   15.758  151.652   21.112  181.418   23.679   12.173   0.8672   13.306   0.8897 -1.133157 1.242422 
1 1 1  -21   30    2 o   17.881   0.6992  332.695   23.299  319.853   40.696  338.957   28.417   17.522   1.1612   18.240   0.7790 -0.7178364 1.398311 
1 1 1  -21   30    3 o   5.9315   1.1826   34.787   13.765   54.392   25.460   26.690   16.362   6.9043   1.8185   4.9588   1.5123 1.945499 2.365204 
1 1 1  -21   30    4 o   19.043   0.6667  377.231   23.268  360.456   41.819  384.753   28.003   18.627   1.1226   19.460   0.7195 -0.8335609 1.333367 
1 1 1  -21   30    5 o   5.1173   1.1497   25.023   11.734   36.898   24.061   21.317   13.441   5.7673   1.8452   4.4672   1.3722 1.300036 2.299491 
1 1 1  -21   30    6 o   7.6087   1.0325   66.052   13.435   55.594   25.876   69.912   15.720   6.9721   1.8319   8.2453   0.9533 -1.273235 2.065054 
1 1 1  -21   30    7 o   14.619   0.7064  224.371   18.886  210.110   33.859  230.813   22.756   14.181   1.1938   15.058   0.7556 -0.8770266 1.412836 
1 1 1  -21   30    8 o   7.2748   1.0535   52.065   14.076   80.746   25.547   39.563   16.867   8.5614   1.5490   5.9881   1.4283 2.573279 2.107017 
1 1 1  -21   30    9 f   9.4138   0.6534   90.935   12.293   86.560   17.084   95.633   17.702   9.1774   0.9308   9.6502   0.9172 -0.4727840 1.306727 
1 1 1  -21   30   10 o   16.371   0.6159  271.310   19.059  264.702   23.293  284.697   33.154   16.134   0.7219   16.607   0.9982 -0.4731655 1.231831 
1 1 1  -21   30   11 o   3.0056   0.9355  -5.7698   10.301 -11.4292   12.457   6.4675   18.318   2.3079   1.0802   3.7033   1.5276 -1.395334 1.870908 
1 1 1  -21   30   12 o   3.8372   1.0416   10.068   10.455   6.5452   12.460   18.446   19.217   3.2326   1.2861   4.4418   1.6388 -1.209216 2.083231 
1 1 1  -21   30   13 o   10.248   0.6847  100.828   13.302   86.271   16.011  133.266   23.900   9.1677   0.8732   11.327   1.0550 -2.159652 1.369496 
1 1 1  -21   30   14 o   17.022   0.5805  290.584   18.636  278.745   22.641  315.450   32.813   16.557   0.6837   17.487   0.9382 -0.9294777 1.160917 
1 1 1  -21   30   15 o   8.8991   0.8037   86.124   12.794   90.829   15.326   75.308   23.239   9.4150   0.8139   8.3833   1.3861 1.031675 1.607355 
1 1 1  -21   30   16 f   18.475   0.5699  336.280   20.004  308.759   24.307  394.040   35.214   17.407   0.6982   19.544   0.9009 -2.136871 1.139780 
1 1 1  -21   30   17 o   14.051   0.6837  205.362   18.915  207.355   24.772  202.576   29.293   14.180   0.8735   13.921   1.0521 0.2590570 1.367450 
1 1 1  -21   30   18 o   11.570   0.7353  141.010   16.571  144.466   21.350  135.774   26.281   11.813   0.9037   11.327   1.1601 0.4852962 1.470516 
1 1 1  -21   30   19 o   17.993   0.6592  326.827   23.340  263.147   30.314  419.525   36.575   15.888   0.9540   20.098   0.9099 -4.209820 1.318349 
1 1 1  -21   30   20 o   15.347   0.6859  242.541   20.839  202.574   27.573  295.777   31.822   13.882   0.9931   16.812   0.9464 -2.929811 1.371896 
1 1 1  -21   30   21 o   3.8994   1.4986   13.734   16.438   13.734   16.438   0.0000   0.0000   3.8994   1.4986  ?   ?       ?      ? 
1 1 1  -21   30   22 o   4.7432   1.0899   22.471   12.074   12.202   15.283   39.523   19.694   3.7327   1.4421   5.7537   1.6346 -2.021044 2.179850 
1 1 1  -21   30   23 o   7.3351   0.9876   65.737   13.012   75.022   15.990   47.540   22.385   8.4361   0.9477   6.2342   1.7329 2.201898 1.975113 
1 1 1  -21   30   24 o   4.3023   1.1255   15.620   13.928   33.593   20.532   0.2982   18.957   5.2673   1.7065   3.3372   1.4679 1.930050 2.250986 
1 1 1  -21   30   25 o   3.9619   1.1386   12.229   14.274   18.915   20.705   6.1729   19.704   4.3073   1.6745   3.6164   1.5431 0.6908944 2.277122 
1 1 1  -21   30   26 o   12.417   0.8345  171.635   20.491  195.501   28.707  146.846   29.258   13.409   1.0705   11.425   1.2804 1.983720 1.668947 
1 1 1  -21   30   27 o   12.910   0.8393  187.263   21.348  198.105   28.549  173.515   32.150   13.472   1.0596   12.347   1.3019 1.124870 1.678608 
1 1 1  -21   30   28 o   5.0452   1.2924   31.322   16.205   24.492   20.100   44.004   27.391   4.5037   1.6732   5.5867   1.9700 -1.083010 2.584710 
1 1 1  -21   31    1 o   5.6474   1.0571   33.785   12.058   25.582   15.419   46.703   19.349   4.8366   1.4665   6.4582   1.5228 -1.621570 2.114157 
1 1 1  -21   31    2 o   6.6295   1.1810   48.838   14.977   53.238   26.117   46.683   18.281   6.7723   1.8677   6.4867   1.4461 0.2855806 2.362076 
1 1 1  -21   31    3 f   3.9854   1.1315   8.9532   12.668   17.559   23.641   5.4869   15.004   4.5912   1.7881   3.3795   1.3869 1.211676 2.262922 
1 1 1  -21   31    4 f   7.3703   1.0762   65.709   14.114   45.561   26.140   74.000   16.769   6.2826   1.9105   8.4579   0.9913 -2.175293 2.152369 
1 1 1  -21   31    5 o   5.8489   1.1183   35.280   12.062   46.084   24.139   31.684   13.926   6.3293   1.8137   5.3685   1.3088 0.9608207 2.236619 
1 1 1  -21   31    6 o   9.1943   0.9276   90.981   14.794   89.643   27.747   91.512   17.486   8.9649   1.6066   9.4236   0.9278 -0.4586773 1.855214 
1 1 1  -21   31    7 o   6.7657   1.0912   47.516   13.525   62.935   24.891   41.057   16.110   7.4274   1.7109   6.1039   1.3550 1.323497 2.182461 
1 1 1  -21   31    8 o   8.7252   0.6821   79.012   11.847   83.525   16.330   73.996   17.214   9.0059   0.9066   8.4444   1.0193 0.5614939 1.364157 
1 1 1  -21   31    9 o   4.3333   1.1296   16.854   11.667   15.833   13.492   19.879   23.229   3.9850   1.3841   4.6817   1.7857 -0.6967635 2.259284 
1 1 1  -21   31   10 o   7.1240   0.9304   54.316   12.149   53.212   14.775   56.622   21.348   7.1522   1.0329   7.0959   1.5478 0.5624819E-01 1.860778 
1 1 1  -21   31   11 o   8.0850   0.7899   64.389   12.209   55.371   14.850   83.197   21.446   7.2963   1.0177   8.8737   1.2084 -1.577446 1.579821 
1 1 1  -21   31   12 o   4.6400   1.0383   18.735   10.476   10.622   12.498   37.900   19.209   3.5124   1.3165   5.7677   1.6060 -2.255321 2.076632 
1 1 1  -21   31   13 o   5.0990   0.9939   31.631   10.749   38.257   12.735   15.214   20.045   5.9521   1.1107   4.2459   1.6485 1.706238 1.987722 
1 1 1  -21   31   14 o   3.7473   1.0471   9.4229   11.123   6.3024   13.704   15.447   19.040   3.2957   1.3357   4.1988   1.6131 -0.9031041 2.094276 
1 1 1  -21   31   15 o   10.871   0.7269  128.237   14.682  137.840   18.192  110.295   24.866   11.580   0.7855   10.163   1.2234 1.416842 1.453889 
1 1 1  -21   31   16 o   3.5701   1.0560  -0.0750   13.289 -13.3284   17.494   18.010   20.435   2.7599   1.2879   4.3804   1.6739 -1.620492 2.111975 
1 1 1  -21   31   17 o   11.753   0.7886  148.903   18.276  162.773   24.763  132.311   27.084   12.435   0.9957   11.071   1.2233 1.364044 1.577294 
1 1 1  -21   31   18 o   9.3373   0.7931   84.822   14.114   64.120   17.159  128.127   24.818   7.7446   1.1078   10.930   1.1353 -3.185370 1.586244 
1 1 1  -21   31   19 o   9.0859   0.8310   80.965   13.946   55.317   17.080  132.258   24.155   7.0431   1.2587   11.129   1.0852 -4.085683 1.661969 
1 1 1  -21   31   20 o   7.6083   1.6117   68.495   23.762   68.495   23.762   0.0000   0.0000   7.6083   1.6117  ?   ?       ?      ? 
1 1 1  -21   31   21 o   5.6270   1.4775   37.249   16.840   37.249   16.840   0.0000   0.0000   5.6270   1.4775  ?   ?       ?      ? 
1 1 1  -21   31   22 o   3.0388   1.2900   3.1797   13.642   3.1797   13.642   0.0000   0.0000   3.0388   1.2900  ?   ?       ?      ? 
1 1 1  -21   31   23 o   4.6057   1.4213   24.929   14.401   24.929   14.401   0.0000   0.0000   4.6057   1.4213  ?   ?       ?      ? 
1 1 1  -21   31   24 o   4.7235   0.9915   26.172   10.414   17.677   14.612   34.942   14.847   4.0125   1.4363   5.4344   1.3672 -1.421835 1.982975 
1 1 1  -21   31   25 o   8.3000   0.7242   75.605   11.828   88.651   16.569   62.048   16.891   9.1080   0.9096   7.4920   1.1273 1.616032 1.448483 
1 1 1  -21   31   26 o   17.475   0.6371  323.414   21.252  342.901   36.176  313.146   26.261   17.700   1.0219   17.249   0.7612 0.4505501 1.274272 
1 1 1  -21   32    1 o   4.4636   1.0593   21.030   11.039   19.752   14.451   22.822   17.108   4.3120   1.4335   4.6152   1.5599 -0.3031712 2.118525 
1 1 1  -21   32    2 o   6.6054   1.0981   56.528   14.281   26.897   26.965   68.077   16.835   5.1428   1.9326   8.0680   1.0433 -2.925198 2.196245 
1 1 1  -21   32    3 o   5.7629   1.1559   39.966   13.695   27.952   25.882   44.637   16.139   5.1695   1.9028   6.3562   1.3130 -1.186771 2.311852 
1 1 1  -21   32    4 o   9.6703   0.9499  109.991   14.942   83.735   28.264  120.175   17.603   8.5275   1.7166   10.813   0.8140 -2.285482 1.899825 
1 1 1  -21   32    5 o   7.4661   1.0108   58.613   13.724   69.547   25.142   53.972   16.380   7.7809   1.6659   7.1512   1.1453 0.6296811 2.021595 
1 1 1  -21   32    6 o   3.1390   0.9788  -0.7930   11.307 -14.8014   22.526   3.9251   13.073   3.1820   1.4770   3.0960   1.2849 0.8600307E-01 1.957654 
1 1 1  -21   32    7 o   7.2557   0.7574   55.317   10.954   50.103   15.424   60.623   15.560   6.8947   1.1185   7.6166   1.0214 -0.7218623 1.514755 
1 1 1  -21   32    8 o   10.711   0.7384  117.815   14.757  113.619   17.789  127.074   26.427   10.495   0.8475   10.927   1.2093 -0.4320879 1.476710 
1 1 1  -21   32    9 o   8.6029   0.8872   83.571   13.935   94.437   17.842   66.579   22.312   9.5312   0.9360   7.6746   1.5074 1.856614 1.774354 
1 1 1  -21   32   10 o   7.1718   0.9378   57.800   12.644   62.244   16.165   50.797   20.292   7.6943   1.0504   6.6494   1.5538 1.044888 1.875585 
1 1 1  -21   32   11 o   3.7010   1.0203   10.356   11.447   17.516   14.336  -2.2399   19.014   4.1055   1.4267   3.2966   1.4591 0.8089454 2.040678 
1 1 1  -21   32   12 o   7.8148   0.8464   61.358   12.742   50.371   15.655   82.922   21.933   6.8709   1.1392   8.7588   1.2521 -1.887879 1.692766 
1 1 1  -21   32   13 o   10.553   0.7102  118.359   14.237  120.633   17.719  114.218   23.913   10.787   0.8213   10.318   1.1588 0.4698582 1.420351 
1 1 1  -21   32   14 o   3.6447   1.0054   10.400   11.202   17.696   13.550  -5.3549   19.911   4.0658   1.3882   3.2236   1.4549 0.8422282 2.010893 
1 1 1  -21   32   15 o   10.142   0.7178  108.815   13.700  108.643   16.796  109.159   23.683   10.227   0.8211   10.056   1.1776 0.1715717 1.435604 
1 1 1  -21   32   16 o   15.005   0.6901  236.952   20.676  221.555   28.368  254.402   30.199   14.484   0.9793   15.526   0.9725 -1.042253 1.380131 
1 1 1  -21   32   17 o   8.7227   0.9006   82.852   15.566   78.659   20.479   88.589   23.954   8.5048   1.2039   8.9405   1.3396 -0.4357033 1.801127 
1 1 1  -21   32   18 o   6.5081   1.0012   47.340   11.802   44.686   14.060   53.667   21.711   6.3492   1.1496   6.6670   1.6396 -0.3178163 2.002474 
1 1 1  -21   32   19 o   18.074   0.6893  349.869   24.685  371.366   33.489  324.293   36.529   18.774   0.8919   17.373   1.0513 1.401424 1.378657 
1 1 1  -21   32   20 o   14.147   0.7910  209.218   22.380  209.218   22.380   0.0000   0.0000   14.147   0.7910  ?   ?       ?      ? 
1 1 1  -21   32   21 o   11.950   0.8321  150.319   19.886  150.319   19.886   0.0000   0.0000   11.950   0.8321  ?   ?       ?      ? 
1 1 1  -21   32   22 f   5.6014   1.3812   37.348   15.376   37.348   15.376   0.0000   0.0000   5.6014   1.3812  ?   ?       ?      ? 
1 1 1  -21   32   23 o   3.0851   1.2972   4.9734   13.585   4.9734   13.585   0.0000   0.0000   3.0851   1.2972  ?   ?       ?      ? 
1 1 1  -21   32   24 o   3.1354   0.9440   1.7384   11.625   13.210   13.602 -29.3425   22.389   3.5996   1.3680   2.6711   1.3011 0.9285197 1.887923 
1 1 1  -21   33    1 o   4.6601   1.0059   24.770   10.377   28.905   14.176   19.997   15.231   5.0282   1.3716   4.2920   1.4717 0.7361498 2.011796 
1 1 1  -21   33    2 o   8.6612   0.9185   76.234   14.649   98.017   27.759   67.826   17.246   9.3423   1.4856   7.9800   1.0806 1.362291 1.837046 
1 1 1  -21   33    3 o   11.346   0.7633  131.653   16.107  152.342   29.437  122.812   19.243   11.845   1.2426   10.847   0.8870 0.9974575 1.526678 
1 1 1  -21   33    4 o   12.642   0.7164  163.354   16.899  184.942   30.573  153.855   20.279   13.113   1.1658   12.171   0.8331 0.9416809 1.432841 
1 1 1  -21   33    5 o   8.5798   1.0265   91.983   15.046   60.841   26.210  107.292   18.376   7.0316   1.8418   10.128   0.9072 -3.096487 2.053074 
1 1 1  -21   33    6 o   9.0963   0.9326   93.599   15.072   85.536   26.453   97.475   18.340   8.5619   1.6038   9.6307   0.9522 -1.068780 1.865109 
1 1 1  -21   33    7 o   3.8349   1.0621   5.2105   12.249  -6.7335   15.172   27.567   20.757   2.7469   1.2517   4.9229   1.7164 -2.176040 2.124271 
1 1 1  -21   33    8 o   6.5906   1.0033   51.569   12.875   60.659   16.687   38.195   20.241   7.5295   1.1081   5.6517   1.6728 1.877744 2.006517 
1 1 1  -21   33    9 o   4.3546   1.0701   20.670   11.601   24.904   15.283   14.915   17.819   4.6743   1.4678   4.0348   1.5577 0.6395559 2.140243 
1 1 1  -21   33   10 o   13.866   0.6256  194.768   16.911  174.930   21.253  229.001   27.919   12.976   0.8189   14.755   0.9461 -1.778616 1.251256 
1 1 1  -21   33   11 o   11.014   0.6819  127.548   14.534  126.417   18.370  129.441   23.764   11.021   0.8334   11.007   1.0795 0.1421738E-01 1.363763 
1 1 1  -21   33   12 o   3.0589   0.9416  -0.1283   11.010   6.3417   13.630 -12.2760   18.676   3.2437   1.3255   2.8741   1.3377 0.3696492 1.883127 
1 1 1  -21   33   13 o   9.2106   0.8968  103.660   13.835  121.976   17.044   68.278   23.690   10.841   0.7861   7.5805   1.6121 3.260081 1.793592 
1 1 1  -21   33   14 o   14.461   0.6192  215.541   17.008  207.434   20.852  231.653   29.396   14.161   0.7363   14.762   0.9957 -0.6014357 1.238328 
1 1 1  -21   33   15 f   6.6493   1.1081   52.276   14.498   43.767   19.419   62.992   21.792   6.0155   1.5900   7.2832   1.5439 -1.267732 2.216265 
1 1 1  -21   33   16 o   8.7603   0.9069   84.560   15.762   71.853   21.103  100.597   23.707   7.9988   1.3191   9.5217   1.2449 -1.522902 1.813759 
1 1 1  -21   33   17 o   8.3294   0.8756   68.913   13.139   39.817   16.072  127.535   22.813   5.8019   1.4009   10.857   1.0506 -5.054874 1.751126 
1 1 1  -21   33   18 o   3.9286   1.0389   9.1944   10.050   1.9287   11.512   32.480   20.609   2.7534   1.1773   5.1037   1.7122 -2.350295 2.077871 
1 1 1  -21   33   19 o   16.524   0.9923  294.594   32.795  294.594   32.795   0.0000   0.0000   16.524   0.9923  ?   ?       ?      ? 
1 1 1  -21   33   20 o   3.7284   1.4553   13.519   15.687   13.519   15.687   0.0000   0.0000   3.7284   1.4553  ?   ?       ?      ? 
1 1 1  -21   33   21 o   11.952   0.8116  151.419   19.400  151.419   19.400   0.0000   0.0000   11.952   0.8116  ?   ?       ?      ? 
1 1 1  -21   34    1 o   4.1133   1.1275   15.753   12.272   16.403   23.490   15.509   14.392   4.3289   1.7507   3.8977   1.4213 0.4311607 2.255004 
1 1 1  -21   34    2 o   6.6884   1.0642   58.341   13.294   36.186   25.039   67.037   15.688   5.4299   1.8856   7.9468   0.9871 -2.516914 2.128307 
1 1 1  -21   34    3 f   7.2454   1.0594   66.689   13.541   47.286   25.500   74.309   15.980   6.1068   1.8924   8.3839   0.9530 -2.277127 2.118816 
1 1 1  -21   34    4 o   4.6109   1.1424   17.332   11.935   41.948   23.946   9.1946   13.768   5.7960   1.8394   3.4258   1.3554 2.370194 2.284784 
1 1 1  -21   34    5 o   4.4534   1.1215   22.066   12.335   17.091   22.077   24.323   14.873   4.3082   1.7126   4.5987   1.4485 -0.2904892 2.243036 
1 1 1  -21   34    6 o   3.8158   0.9492   10.549   10.601   28.333   15.116  -6.6658   14.872   4.9279   1.4420   2.7036   1.2348 2.224270 1.898391 
1 1 1  -21   34    7 o   3.9793   1.0105   14.614   11.382   26.849   15.428  -0.0010   16.862   4.7977   1.4695   3.1609   1.3875 1.636774 2.021020 
1 1 1  -21   34    8 o   8.6973   0.8140   83.850   13.611   89.810   17.508   74.745   21.640   9.2068   0.9508   8.1878   1.3215 1.019067 1.628029 
1 1 1  -21   34    9 o   10.807   0.6904  122.564   14.561  116.572   18.485  132.360   23.634   10.527   0.8780   11.088   1.0657 -0.5613928 1.380825 
1 1 1  -21   34   10 o   6.2050   1.0226   46.096   12.168   48.217   15.279   42.419   20.119   6.5406   1.2127   5.8694   1.6469 0.6712441 2.045166 
1 1 1  -21   34   11 o   3.7712   1.0425   12.750   11.019   11.879   13.695   14.351   18.558   3.5759   1.3694   3.9665   1.5722 -0.3906524 2.084977 
1 1 1  -21   34   12 o   4.2536   1.0812   19.480   11.290   17.445   13.953   23.339   19.212   3.9903   1.4062   4.5168   1.6429 -0.5264418 2.162496 
1 1 1  -21   34   13 o   4.0257   1.0124   9.4630   10.732  -2.5874   12.928   36.172   19.247   2.6592   1.1884   5.3923   1.6393 -2.733045 2.024735 
1 1 1  -21   34   14 o   3.6371   0.9581   4.8868   12.176   27.965   15.957 -27.2786   18.839   4.8192   1.4976   2.4550   1.1953 2.364150 1.916110 
1 1 1  -21   34   15 o   8.1318   0.7730   68.257   12.185   91.901   20.523   55.384   15.143   9.1364   1.1232   7.1272   1.0623 2.009241 1.545974 
1 1 1  -21   34   16 o   6.3556   0.8900   46.392   10.726   49.214   17.029   44.536   13.810   6.4437   1.3639   6.2676   1.1438 0.1761117 1.780025 
1 1 1  -21   34   17 o   6.1882   0.8538   44.063   10.144   42.363   13.634   46.171   15.182   6.0809   1.1634   6.2955   1.2499 -0.2146106 1.707589 
1 1 1  -21   34   18 o   7.9562   1.0393   77.791   15.884   93.135   21.971   60.990   22.991   9.0583   1.2127   6.8541   1.6882 2.204178 2.078677 
1 1 1  -21   35    1 o   9.8489   0.8231  101.562   14.610  121.089   28.248   94.431   17.071   10.276   1.3745   9.4219   0.9059 0.8540163 1.646194 
1 1 1  -21   35    2 o   5.4517   1.1451   32.089   13.107   55.948   23.172   20.864   15.893   6.6294   1.7295   4.2740   1.5012 2.355462 2.290135 
1 1 1  -21   35    3 o   7.0852   1.0471   60.767   13.136   56.300   24.956   62.479   15.449   6.5630   1.8316   7.6075   1.0154 -1.044545 2.094236 
1 1 1  -21   35    4 o   3.3339   0.9708   5.9919   11.314 -23.0397   23.231   15.020   12.955   2.9087   1.3939   3.7591   1.3517 -0.8503749 1.941652 
1 1 1  -21   35    5 o   4.2947   0.9984   20.679   9.9660   27.196   15.150   15.707   13.232   4.7678   1.4555   3.8217   1.3669 0.9461162 1.996717 
1 1 1  -21   35    6 f   10.376   0.7173  117.076   14.543  120.695   18.906  111.831   22.760   10.665   0.8863   10.087   1.1281 0.5776892 1.434688 
1 1 1  -21   35    7 o   4.7395   1.0653   25.281   11.680   15.597   15.346   38.616   18.008   3.8812   1.4580   5.5977   1.5536 -1.716471 2.130651 
1 1 1  -21   35    8 o   10.324   0.7165  114.930   14.463  113.575   18.595  117.005   23.011   10.329   0.9001   10.318   1.1151 0.1101780E-01 1.433031 
1 1 1  -21   35    9 o   5.0732   1.0705   32.096   11.801   35.748   15.163   26.486   18.793   5.4700   1.3847   4.6764   1.6330 0.7936654 2.141074 
1 1 1  -21   35   10 o   4.8172   1.0057   29.494   11.571   40.312   14.580   11.086   19.019   5.8763   1.2771   3.7582   1.5539 2.118051 2.011369 
1 1 1  -21   35   11 o   3.7832   1.0420   10.560   10.947   3.5563   13.263   25.529   19.390   2.9812   1.2689   4.5851   1.6531 -1.603932 2.083947 
1 1 1  -21   35   12 o   9.0538   0.6216   87.484   11.240   93.993   16.200   81.442   15.608   9.3888   0.8627   8.7188   0.8951 0.6699934 1.243188 
1 1 1  -21   35   13 o   7.8649   0.6676   66.577   10.437   77.121   15.260   57.308   14.307   8.4742   0.9004   7.2555   0.9859 1.218713 1.335193 
1 1 1  -21   35   14 o   8.7682   0.7434   82.236   12.678   95.645   21.012   74.560   15.898   9.2455   1.1363   8.2909   0.9587 0.9545116 1.486749 
1 1 1  -21   36    3 o   9.4078   0.8348   90.822   14.378  124.490   27.773   78.495   16.805   10.331   1.3442   8.4848   0.9903 1.846076 1.669591 
1 1 1  -21   36    4 o   8.2741   0.8952   68.144   13.530  108.062   26.658   54.293   15.703   9.5758   1.3920   6.9724   1.1261 2.603404 1.790424 
1 1 1  -20    0    1 o   11.962   0.9183  149.217   21.128  136.957   30.724  160.215   29.100   11.443   1.3983   12.481   1.1907 -0.000000 0.000000 
1 1 1  -20    0    2 o   23.354   0.7415  549.676   34.434  541.209   49.675  557.507   47.773   23.175   1.0770   23.533   1.0194 -0.000000 0.000000 
1 1 1  -20    0    3 o   10.725   0.9824  123.241   19.397  106.209   29.164  136.753   25.976   9.9346   1.5898   11.516   1.1545 -0.000000 0.000000 
1 1 1  -20    0    4 o   23.140   0.7343  538.094   33.788  571.760   49.103  507.818   46.565   23.831   1.0347   22.450   1.0422 -0.000000 0.000000 
1 1 1  -20    0    5 o   21.145   0.7310  452.249   30.630  428.976   44.492  473.216   42.230   20.613   1.0861   21.676   0.9787 -0.000000 0.000000 
1 1 1  -20    0    6 o   45.225   0.8927  2051.82   80.552  2155.15  115.689  1954.59  112.226   46.334   1.2505   44.117   1.2743 -0.000000 0.000000 
1 1 1  -20    0    7 o   18.094   0.7460  329.999   26.513  338.688   40.692  323.588   34.951   18.289   1.1222   17.899   0.9831 -0.000000 0.000000 
1 1 1  -20    0    8 o   11.964   0.9557  154.469   20.777  124.999   32.395  175.061   27.080   10.830   1.5977   13.099   1.0491 -0.000000 0.000000 
1 1 1  -20    0    9 o   51.861   0.9591  2699.85   99.306  2737.02  142.264  2664.52  138.685   52.209   1.3646   51.514   1.3482 -0.000000 0.000000 
1 1 1  -20    0   10 o   46.629   0.8966  2184.51   83.407  2139.65  119.529  2227.07  116.443   46.157   1.2971   47.101   1.2380 -0.000000 0.000000 
1 1 1  -20    0   11 o   58.116   1.0325  3393.36  119.801  3353.59  170.950  3431.74  167.939   57.776   1.4816   58.455   1.4385 -0.000000 0.000000 
1 1 1  -20    0   12 f   36.536   0.7841  1344.77   56.996  1257.86   81.974  1426.09   79.302   35.379   1.1613   37.693   1.0538 -0.000000 0.000000 
1 1 1  -20    0   13 o   2.7281   1.1918   5.0515   12.976   0.0002   19.492   9.0716   17.389   2.5618   1.6499   2.8944   1.7203 -0.000000 0.000000 
1 1 1  -20    0   14 o   13.835   0.7141  196.466   19.254  181.784   28.948  208.115   25.785   13.337   1.1025   14.333   0.9079 -0.000000 0.000000 
1 1 1  -20    0   15 o   15.354   0.6862  237.901   20.831  253.432   30.757  224.740   28.313   15.818   0.9808   14.889   0.9599 -0.000000 0.000000 
1 1 1  -20    0   16 o   12.734   0.7276  165.223   18.173  169.443   27.121  161.785   24.482   12.873   1.0704   12.595   0.9858 -0.000000 0.000000 
1 1 1  -20    0   17 o   31.854   0.7223  1023.00   45.758  968.341   66.288  1072.76   63.242   31.029   1.0711   32.680   0.9695 -0.000000 0.000000 
1 1 1  -20    0   18 o   92.237   1.4930  8597.46  275.067  8760.37  390.691  8437.34  387.337   93.110   2.1004   91.365   2.1223 -0.000000 0.000000 
1 1 1  -20    0   19 o   16.353   0.6618  270.569   21.405  270.166   31.615  270.911   29.086   16.333   0.9758   16.372   0.8944 -0.000000 0.000000 
1 1 1  -20    0   20 o  112.388   1.7972 12850.63  403.480 12984.95  572.279 12717.87  568.950  112.978   2.5356  111.799   2.5475 -0.000000 0.000000 
1 1 1  -20    0   21 o   10.868   0.7560  122.599   15.866  115.705   23.690  128.206   21.367   10.552   1.1581   11.184   0.9721 -0.000000 0.000000 
1 1 1  -20    0   22 o   14.348   0.6746  210.494   19.022  191.679   27.651  227.396   26.208   13.711   1.0214   14.985   0.8814 -0.000000 0.000000 
1 1 1  -20    0   23 o   9.7595   0.7843  100.057   14.593   92.149   21.651  106.640   19.755   9.3508   1.2142   10.168   0.9932 -0.000000 0.000000 
1 1 1  -20    0   24 o   21.573   0.6334  468.024   27.191  491.986   39.614  446.676   37.391   22.096   0.8998   21.051   0.8918 -0.000000 0.000000 
1 1 1  -20    0   25 o   14.276   0.6605  206.697   18.659  215.498   27.006  198.658   25.809   14.569   0.9356   13.982   0.9324 -0.000000 0.000000 
1 1 1  -20    0   26 f   29.897   0.6869  900.319   40.941  888.365   58.892  911.499   56.955   29.699   0.9940   30.094   0.9484 -0.000000 0.000000 
1 1 1  -20    0   27 o   22.339   0.6381  503.589   28.377  485.315   40.434  521.326   39.835   21.932   0.9255   22.745   0.8787 -0.000000 0.000000 
1 1 1  -20    0   28 o   4.2306   1.1584   23.374   12.006   41.990   16.852   4.1858   17.109   5.8678   1.6582   2.5935   1.6181 -0.000000 0.000000 
1 1 1  -20    0   29 o   3.6057   1.1871   16.182   11.778   32.087   16.517  -0.2681   16.798   4.8550   1.8215   2.3563   1.5228 -0.000000 0.000000 
1 1 1  -20    0   30 o   13.357   0.6703  181.758   17.691  177.697   24.590  186.116   25.472   13.201   0.9424   13.512   0.9535 -0.000000 0.000000 
1 1 1  -20    0   31 o   4.5333   1.3523   29.545   12.427   31.392   17.178   27.517   17.999   4.7406   1.8794   4.3260   1.9450 -0.000000 0.000000 
1 1 1  -20    0   32 o   20.023   0.6447  405.213   25.688  390.602   36.120  420.166   36.541   19.653   0.9236   20.393   0.8999 -0.000000 0.000000 
1 1 1  -20    0   33 o   3.6354   1.3330   19.693   12.576   21.091   17.109   18.050   18.550   3.7500   1.8724   3.5208   1.8978 -0.000000 0.000000 
1 1 1  -20    0   34 o   21.891   0.6564  484.386   28.610  489.764   40.056  478.784   40.879   22.019   0.9131   21.762   0.9432 -0.000000 0.000000 
1 1 1  -20    0   35 o   38.442   1.1141  1493.61   85.492   0.0000   0.0000  1493.61   85.492   38.442   1.1141   38.442   1.1141 -0.000000 0.000000 
1 1 1  -20    0   36 o   13.750   1.0487  193.771   28.454   0.0000   0.0000  193.771   28.454   13.750   1.0487   13.750   1.0487 -0.000000 0.000000 
1 1 1  -20    0   37 o   11.632   1.1530  140.592   26.219   0.0000   0.0000  140.592   26.219   11.632   1.1530   11.632   1.1530 -0.000000 0.000000 
1 1 1  -20    0   38 o   14.431   0.9676  212.684   27.641  212.684   27.641   0.0000   0.0000   14.431   0.9676   14.431   0.9676 -0.000000 0.000000 
1 1 1  -20    0   39 o   1.7726   1.2357 -14.6212   15.841 -14.6212   15.841   0.0000   0.0000   1.7726   1.2357   1.7726   1.2357 -0.000000 0.000000 
1 1 1  -20    0   40 f   32.062   1.0249  1043.42   65.569  1043.42   65.569   0.0000   0.0000   32.062   1.0249   32.062   1.0249 -0.000000 0.000000 
1 1 1  -20    0   41 o   1.8076   1.2567 -13.7936   16.076 -13.7936   16.076   0.0000   0.0000   1.8076   1.2567   1.8076   1.2567 -0.000000 0.000000 
1 1 1  -20    0   42 o   13.170   0.7582  178.957   19.614  163.799   26.789  196.472   28.796   12.555   1.0856   13.785   1.0588 -0.000000 0.000000 
1 1 1  -20    0   43 o   8.4057   1.0281   78.400   15.580   76.419   20.615   81.039   23.791   8.3364   1.3404   8.4751   1.5592 -0.000000 0.000000 
1 1 1  -20    0   44 o   3.1168   1.2720   10.704   13.023   2.7032   16.868   22.507   20.489   2.4516   1.5615   3.7819   2.0085 -0.000000 0.000000 
1 1 1  -20    0   45 o   7.6161   1.1445   68.029   15.084   68.980   19.837   66.727   23.227   7.8252   1.4013   7.4069   1.8100 -0.000000 0.000000 
1 1 1  -20    0   46 o   17.885   0.6939  329.026   24.566  301.358   33.204  362.489   36.515   17.053   0.9810   18.717   0.9816 -0.000000 0.000000 
1 1 1  -20    0   47 o   8.5646   0.9937   81.914   15.508   76.799   20.392   88.927   23.881   8.2761   1.3366   8.8531   1.4708 -0.000000 0.000000 
1 1 1  -20    0   48 f   6.8765   1.2457   59.227   14.647   57.014   19.178   62.326   22.691   6.8193   1.6201   6.9337   1.8927 -0.000000 0.000000 
1 1 1  -20    0   49 f   4.9791   0.9813   36.270   13.649   67.613   17.734  -9.2845   21.379   7.7375   1.2419   2.2206   1.5197 -0.000000 0.000000 
1 1 1  -20    1    1 o   21.390   0.5254  458.485   22.455  435.216   31.824  481.555   31.688   20.849   0.7632   21.932   0.7224 -1.083290 1.050886 
1 1 1  -20    1    2 o   44.860   0.6316  2016.02   56.657  2048.09   80.066  1983.86   80.185   45.217   0.8853   44.501   0.9009 0.7159920 1.263131 
1 1 1  -20    1    3 o   12.082   0.6040  146.141   14.569  134.696   20.352  158.170   20.864   11.596   0.8775   12.567   0.8301 -0.9709654 1.207940 
1 1 1  -20    1    4 o   68.418   0.8347  4695.12  114.214  4711.15  161.471  4679.07  161.574   68.535   1.1780   68.300   1.1828 0.2345581 1.669366 
1 1 1  -20    1    5 o   14.559   0.5434  212.196   15.821  216.461   22.528  208.047   22.223   14.703   0.7661   14.415   0.7709 0.2887135 1.086798 
1 1 1  -20    1    6 o   36.661   0.5680  1345.90   41.650  1352.00   58.980  1339.83   58.823   36.744   0.8026   36.578   0.8041 0.1657906 1.136079 
1 1 1  -20    1    7 o   43.278   0.6108  1876.13   52.861  1901.40   74.752  1850.86   74.761   43.570   0.8578   42.986   0.8696 0.5838699 1.221511 
1 1 1  -20    1    8 o   43.217   0.6084  1870.80   52.578  1839.40   74.279  1902.33   74.435   42.853   0.8667   43.581   0.8540 -0.7279358 1.216727 
1 1 1  -20    1    9 o   67.436   0.8163  4561.31  110.101  4554.24  155.690  4568.39  155.721   67.384   1.1552   67.489   1.1537 -0.1048660 1.632663 
1 1 1  -20    1   10 o   40.932   0.5872  1678.35   48.065  1643.81   68.000  1712.83   67.948   40.510   0.8393   41.354   0.8215 -0.8432655 1.174451 
1 1 1  -20    1   11 o   52.796   0.6791  2793.77   71.703  2757.99  101.342  2829.64  101.465   52.457   0.9660   53.135   0.9548 -0.6783943 1.358194 
1 1 1  -20    1   12 o   16.706   0.4868  279.659   16.220  306.267   23.102  253.790   22.780   17.491   0.6604   15.920   0.7154 1.570355 0.9736366 
1 1 1  -20    1   13 o   53.694   0.6839  2890.12   73.435  2852.81  103.833  2927.46  103.874   53.347   0.9732   54.042   0.9610 -0.6950226 1.367740 
1 1 1  -20    1   14 o   28.466   0.4906  811.441   27.926  792.250   39.473  830.669   39.512   28.129   0.7017   28.803   0.6859 -0.6747761 0.9812120 
1 1 1  -20    1   15 o   47.674   0.6270  2278.19   59.781  2245.77   84.429  2310.78   84.659   47.334   0.8919   48.015   0.8816 -0.6815567 1.254031 
1 1 1  -20    1   16 o   9.4624   0.5810   90.277   10.896  104.197   15.415   76.377   15.404   10.197   0.7558   8.7274   0.8825 1.470031 1.161942 
1 1 1  -20    1   17 o   47.094   0.6202  2224.51   58.420  2216.45   82.537  2232.61   82.701   47.009   0.8779   47.180   0.8764 -0.1712914 1.240496 
1 1 1  -20    1   18 o   30.993   0.4978  962.538   30.855  971.085   43.640  953.994   43.631   31.131   0.7009   30.855   0.7070 0.2757053 0.9955614 
1 1 1  -20    1   19 o   12.918   0.4836  167.222   12.494  165.112   17.645  169.344   17.693   12.836   0.6873   13.000   0.6805 -0.1637516 0.9671990 
1 1 1  -20    1   20 o   16.713   0.4524  279.986   15.116  289.166   21.351  270.761   21.404   16.988   0.6284   16.438   0.6511 0.5506935 0.9048707 
1 1 1  -20    1   21 o   14.336   0.4655  206.278   13.327  193.781   18.894  218.654   18.802   13.903   0.6795   14.770   0.6365 -0.8676434 0.9310411 
1 1 1  -20    1   22 o   27.057   0.4701  734.213   25.426  760.563   35.991  707.960   35.925   27.543   0.6534   26.571   0.6760 0.9719429 0.9401559 
1 1 1  -20    1   23 o   15.713   0.4507  247.546   14.159  255.286   20.105  239.930   19.943   15.957   0.6300   15.469   0.6446 0.4883213 0.9013458 
1 1 1  -20    1   24 o   8.9167   0.5582   79.824   9.9444   84.828   14.192   74.997   13.939   9.1920   0.7720   8.6414   0.8065 0.5505762 1.116413 
1 1 1  -20    1   25 o   17.907   0.4458  321.531   15.965  326.421   22.571  316.635   22.585   18.043   0.6255   17.770   0.6355 0.2732697 0.8916507 
1 1 1  -20    1   26 o   2.5412   0.7815  -1.7837   7.4129  -1.7756   10.504  -1.7916   10.462   2.5445   1.1065   2.5380   1.1040 0.6412029E-02 1.562999 
1 1 1  -20    1   27 o   11.784   0.4837  139.530   11.391  134.809   16.242  144.099   15.980   11.587   0.7009   11.982   0.6668 -0.3949280 0.9674336 
1 1 1  -20    1   28 o   20.467   0.4446  420.283   18.193  428.771   25.614  411.643   25.844   20.676   0.6194   20.257   0.6379 0.4189796 0.8891487 
1 1 1  -20    1   29 o   29.535   0.4823  876.187   28.490  871.834   40.315  880.529   40.266   29.461   0.6842   29.609   0.6800 -0.1473713 0.9646155 
1 1 1  -20    1   30 o   34.254   0.5144  1179.67   35.240  1173.44   49.795  1185.93   49.879   34.163   0.7288   34.345   0.7261 -0.1820602 1.028789 
1 1 1  -20    1   31 o   11.912   0.4972  142.655   11.844  143.860   16.669  141.426   16.832   11.963   0.6967   11.860   0.7096 0.1028070 0.9944457 
1 1 1  -20    1   32 o   5.7781   0.8111   34.862   9.1618   26.925   12.942   42.835   12.971   5.0470   1.2802   6.5091   0.9964 -1.462058 1.622271 
1 1 1  -20    1   33 o   28.778   0.4851  832.733   27.917  846.265   39.435  819.138   39.527   29.014   0.6796   28.542   0.6924 0.4716663 0.9702049 
1 1 1  -20    1   34 o   7.9398   0.8418   66.105   12.003   62.131   21.137   67.997   14.582   7.6726   1.4300   8.2070   0.8884 -0.5344062 1.683503 
1 1 1  -20    1   35 o   6.8673   1.1027   50.490   14.799   49.266   20.788   51.748   21.072   6.7810   1.5646   6.9537   1.5542 -0.1727037 2.205379 
1 1 1  -20    1   36 o   21.809   0.6753  481.803   29.450  488.074   41.544  475.468   41.754   21.954   0.9462   21.664   0.9637 0.2904396 1.350519 
1 1 1  -20    1   37 o   15.519   0.7102  244.658   22.005  225.968   30.830  264.067   31.417   14.908   1.0340   16.131   0.9738 -1.222859 1.420378 
1 1 1  -20    1   38 o   6.1518   1.2234   40.089   14.522   40.089   14.522   0.0000   0.0000   6.1518   1.2234  ?   ?       ?      ? 
1 1 1  -20    1   39 o   2.7090   0.8842 -12.8762   11.309  -6.6470   16.023 -19.0602   15.964   2.9293   1.3151   2.4886   1.1822 0.4407685 1.768350 
1 1 1  -20    1   40 o   4.4962   1.0766   18.325   12.455   5.0005   17.785   31.151   17.449   3.6274   1.5015   5.3650   1.5434 -1.737606 2.153239 
1 1 1  -20    1   41 o   13.134   0.6277  179.682   15.600  163.709   26.082  188.580   19.466   12.624   1.0331   13.644   0.7134 -1.020243 1.255435 
1 1 1  -20    1   42 o   11.776   0.5497  141.772   12.886  154.786   18.030  128.183   18.424   12.343   0.7304   11.209   0.8218 1.134096 1.099480 
1 1 1  -20    1   43 o   12.110   0.5334  149.505   12.901  158.374   18.267  140.680   18.223   12.475   0.7322   11.745   0.7758 0.7299891 1.066738 
1 1 1  -20    1   44 o   19.388   0.4797  382.524   18.592  396.862   26.298  368.196   26.289   19.757   0.6655   19.018   0.6911 0.7391796 0.9594740 
1 1 1  -20    1   45 o   7.2045   0.7355   54.166   10.558   48.030   14.486   61.117   15.419   6.7611   1.0713   7.6479   1.0081 -0.8868098 1.471019 
1 1 1  -20    1   46 o   3.8644   0.9440   14.496   9.3072   22.864   13.425   6.7525   12.915   4.5043   1.3690   3.2246   1.3002 1.279670 1.888062 
1 1 1  -20    1   47 o   6.5094   0.8532   47.952   10.625   65.775   15.103   30.488   14.951   7.8926   0.9568   5.1263   1.4128 2.766259 1.706338 
1 1 1  -20    1   48 o   5.4469   0.8788   34.117   9.8939   20.264   13.938   48.186   14.046   4.2175   1.4081   6.6762   1.0520 -2.458689 1.757656 
1 1 1  -20    1   49 o   4.7186   0.8926   25.967   9.2587   38.701   13.161   13.489   13.028   5.8162   1.1719   3.6210   1.3467 2.195212 1.785210 
1 1 1  -20    2    1 o   42.546   0.6151  1813.28   52.339  1783.12   73.993  1843.48   74.043   42.192   0.8769   42.901   0.8630 -0.7092400 1.230280 
1 1 1  -20    2    2 f   26.212   0.5249  687.893   27.518  687.374   38.842  688.417   38.991   26.202   0.7412   26.222   0.7435 -0.1976585E-01 1.049832 
1 1 1  -20    2    3 o   7.3468   0.8629   55.113   12.358   60.045   17.438   50.136   17.516   7.7382   1.1267   6.9554   1.3071 0.7828698 1.725731 
1 1 1  -20    2    4 o   47.727   0.6508  2282.17   62.114  2306.46   87.748  2257.78   87.937   47.982   0.9144   47.472   0.9262 0.5101357 1.301512 
1 1 1  -20    2    5 o   52.969   0.6926  2811.51   73.372  2833.23  103.873  2789.88  103.654   53.173   0.9767   52.764   0.9822 0.4089546 1.385221 
1 1 1  -20    2    6 o   27.366   0.5191  749.859   28.402  744.319   40.517  755.212   39.825   27.266   0.7430   27.465   0.7250 -0.1995735 1.038111 
1 1 1  -20    2    7 o   71.217   0.8545  5088.06  121.707  5050.01  171.956  5126.26  172.284   70.949   1.2118   71.484   1.2050 -0.5349579 1.708996 
1 1 1  -20    2    8 o   41.244   0.5945  1703.83   49.033  1683.29   69.363  1724.34   69.324   40.995   0.8460   41.493   0.8354 -0.4976463 1.188920 
1 1 1  -20    2    9 o   32.196   0.5325  1037.93   34.285  1036.80   48.395  1039.06   48.579   32.179   0.7520   32.214   0.7540 -0.3499985E-01 1.064901 
1 1 1  -20    2   10 o   48.793   0.6482  2386.40   63.208  2273.28   89.211  2500.43   89.571   47.629   0.9365   49.957   0.8965 -2.327351 1.296432 
1 1 1  -20    2   11 o   37.145   0.5564  1381.81   41.317  1327.27   58.123  1437.51   58.744   36.403   0.7983   37.886   0.7753 -1.483265 1.112815 
1 1 1  -20    2   12 o   29.535   0.5045  873.506   29.796  888.243   42.135  858.764   42.142   29.784   0.7073   29.285   0.7195 0.4990559 1.008959 
1 1 1  -20    2   13 o   30.530   0.5053  933.324   30.855  932.644   43.596  934.006   43.674   30.519   0.7142   30.541   0.7150 -0.2224159E-01 1.010627 
1 1 1  -20    2   14 o   31.095   0.5082  968.559   31.598  992.994   44.563  943.853   44.810   31.491   0.7076   30.700   0.7298 0.7904034 1.016484 
1 1 1  -20    2   15 o   17.907   0.4624  321.374   16.534  298.783   23.316  344.224   23.449   17.273   0.6749   18.542   0.6323 -1.268648 0.9248663 
1 1 1  -20    2   16 o   8.7461   0.6185   79.085   10.407  101.570   14.516   55.312   14.927   10.069   0.7209   7.4236   1.0053 2.645090 1.237086 
1 1 1  -20    2   17 o   30.472   0.4958  930.412   30.214  941.600   42.670  919.162   42.789   30.656   0.6959   30.288   0.7064 0.3683224 0.9916033 
1 1 1  -20    2   18 o   19.801   0.4544  392.738   17.994  385.009   25.351  400.585   25.544   19.605   0.6466   19.998   0.6387 -0.3930378 0.9088100 
1 1 1  -20    2   19 o   17.515   0.4499  307.243   15.748  290.530   22.052  324.638   22.498   17.029   0.6475   18.002   0.6249 -0.9730053 0.8998436 
1 1 1  -20    2   20 o   20.323   0.4483  413.872   18.217  401.598   25.673  426.320   25.853   20.019   0.6412   20.627   0.6267 -0.6079197 0.8965854 
1 1 1  -20    2   21 o   11.492   0.4955  132.750   11.351  144.301   16.005  121.060   16.101   11.998   0.6670   10.986   0.7328 1.011392 0.9909006 
1 1 1  -20    2   22 o   13.018   0.4741  170.217   12.321  178.279   17.228  161.774   17.630   13.335   0.6459   12.700   0.6941 0.6347437 0.9481341 
1 1 1  -20    2   23 o   15.882   0.4504  252.852   14.306  249.121   20.040  256.729   20.429   15.762   0.6357   16.001   0.6384 -0.2387028 0.9008822 
1 1 1  -20    2   24 o   4.9590   0.8434   25.902   8.2696   23.767   12.011   27.827   11.403   4.7640   1.2463   5.1539   1.1368 -0.3898845 1.686834 
1 1 1  -20    2   25 o   2.9293   0.8068   0.7883   7.8563   12.706   10.983 -11.7019   11.243   3.6834   1.2498   2.1752   1.0206 1.508214 1.613601 
1 1 1  -20    2   26 o   17.995   0.4418  325.004   15.892  336.535   22.401  313.319   22.550   18.318   0.6114   17.672   0.6380 0.6454468 0.8836990 
1 1 1  -20    2   27 o   19.037   0.4434  363.501   16.880  355.387   23.690  371.869   24.058   18.821   0.6294   19.252   0.6248 -0.4319229 0.8868352 
1 1 1  -20    2   28 o   18.599   0.4455  346.975   16.570  342.496   23.360  351.512   23.508   18.478   0.6321   18.720   0.6279 -0.2420292 0.8909401 
1 1 1  -20    2   29 o   13.040   0.4744  170.761   12.371  168.588   17.415  172.974   17.576   12.956   0.6721   13.124   0.6696 -0.1676493 0.9487435 
1 1 1  -20    2   30 o   5.0951   0.8733   27.420   8.8067   26.551   12.622   28.245   12.294   5.0157   1.2599   5.1745   1.2096 -0.1588187 1.746562 
1 1 1  -20    2   31 o   29.088   0.4827  850.403   28.076  832.890   39.624  868.061   39.787   28.786   0.6883   29.390   0.6769 -0.6039619 0.9653242 
1 1 1  -20    2   32 o   23.941   0.4618  575.943   22.105  556.655   31.171  595.453   31.350   23.536   0.6622   24.346   0.6439 -0.8096447 0.9236112 
1 1 1  -20    2   33 o   19.220   0.4564  371.223   17.543  376.718   24.768  365.691   24.851   19.364   0.6395   19.076   0.6513 0.2871513 0.9128335 
1 1 1  -20    2   34 o   17.042   0.5803  292.619   18.464  293.297   32.587  292.299   22.408   17.031   0.9567   17.052   0.6570 -0.2067757E-01 1.160574 
1 1 1  -20    2   35 o   31.880   0.6210  1018.40   37.300  1051.64   65.149  1002.20   45.495   32.211   1.0113   31.549   0.7210 0.6622715 1.241999 
1 1 1  -20    2   36 o   10.965   0.8071  122.508   17.691  123.562   24.694  121.396   25.358   11.017   1.1207   10.913   1.1618 0.1041765 1.614208 
1 1 1  -20    2   37 o   19.673   0.9588  392.608   37.726  392.608   37.726   0.0000   0.0000   19.673   0.9588  ?   ?       ?      ? 
1 1 1  -20    2   38 o   25.867   0.6814  674.462   35.254  674.462   35.254   0.0000   0.0000   25.867   0.6814  ?   ?       ?      ? 
1 1 1  -20    2   39 o   4.8198   1.1297   23.496   12.696   24.619   18.199   22.431   17.719   4.9070   1.6076   4.7326   1.5876 0.1743450 2.259381 
1 1 1  -20    2   40 o   17.279   0.6581  304.548   22.741  309.095   32.266  300.059   32.058   17.408   0.9267   17.149   0.9347 0.2592373 1.316226 
1 1 1  -20    2   41 o   4.4053   0.9158   10.613   10.713   42.868   17.283  -9.5146   13.653   6.2746   1.4114   2.5360   1.1674 3.738608 1.831634 
1 1 1  -20    2   42 o   16.451   0.4881  274.810   16.031  294.105   22.700  255.615   22.641   17.036   0.6663   15.866   0.7135 1.169206 0.9761982 
1 1 1  -20    2   43 f   9.9190   0.5998  101.057   11.858  108.218   16.554   93.511   16.995   10.293   0.8041   9.5452   0.8902 0.7475557 1.199641 
1 1 1  -20    2   44 o   7.0774   0.7309   52.132   10.342   50.490   14.625   53.775   14.627   6.9614   1.0504   7.1934   1.0167 -0.2320490 1.461870 
1 1 1  -20    2   45 o   4.6163   0.7974   19.793   9.6342  -4.9938   13.559   45.065   13.691   2.6775   1.2052   6.5551   1.0443 -3.877635 1.594736 
1 1 1  -20    2   46 o   11.588   0.5514  139.748   12.679  121.857   18.117  156.922   17.750   10.828   0.8366   12.349   0.7187 -1.520967 1.102899 
1 1 1  -20    2   47 o   13.665   0.5174  193.492   14.084  210.264   19.758  176.169   20.080   14.292   0.6912   13.037   0.7701 1.254810 1.034831 
1 1 1  -20    2   48 o   7.0723   0.8662   53.055   11.660   76.815   18.976   38.644   14.778   8.3764   1.1327   5.7683   1.3108 2.608091 1.732392 
1 1 1  -20    2   49 o   5.0486   1.1191   33.924   12.480   18.090   27.684   37.962   13.981   4.3954   1.8501   5.7018   1.2596 -1.306427 2.238207 
1 1 1  -20    3    1 o   29.847   0.5376  892.086   32.057  838.693   45.046  946.873   45.630   28.941   0.7782   30.753   0.7419 -1.811768 1.075197 
1 1 1  -20    3    2 o   10.686   0.6457  114.586   13.775  119.018   19.177  109.860   19.800   10.900   0.8797   10.471   0.9455 0.4291277 1.291402 
1 1 1  -20    3    3 o   69.709   0.8472  4874.80  118.101  4793.31  166.963  4956.40  167.078   69.124   1.2077   70.294   1.1884 -1.169655 1.694380 
1 1 1  -20    3    4 o   37.381   0.5738  1399.31   42.898  1393.59   60.614  1405.04   60.718   37.304   0.8124   37.457   0.8105 -0.1529922 1.147596 
1 1 1  -20    3    5 o   36.275   0.5669  1317.86   41.128  1305.98   58.346  1329.59   57.983   36.113   0.8078   36.438   0.7956 -0.3258133 1.133846 
1 1 1  -20    3    6 o   42.847   0.6095  1838.82   52.232  1843.96   73.928  1833.70   73.806   42.906   0.8615   42.787   0.8625 0.1196327 1.219049 
1 1 1  -20    3    7 o   35.325   0.5564  1249.72   39.295  1212.10   55.481  1287.59   55.662   34.791   0.7974   35.859   0.7761 -1.068344 1.112727 
1 1 1  -20    3    8 o   25.120   0.5105  631.801   25.644  623.190   36.289  640.391   36.244   24.949   0.7273   25.291   0.7165 -0.3424034 1.020953 
1 1 1  -20    3    9 o   31.238   0.5283  977.302   32.990  942.914   46.603  1011.84   46.706   30.686   0.7593   31.789   0.7346 -1.103188 1.056539 
1 1 1  -20    3   10 o   55.482   0.7030  3085.82   78.002  3022.25  110.173  3149.71  110.450   54.908   1.0033   56.056   0.9852 -1.148258 1.406089 
1 1 1  -20    3   11 o   32.636   0.5280  1066.88   34.455  1083.09   48.434  1050.28   49.026   32.888   0.7363   32.385   0.7569 0.5032883 1.056009 
1 1 1  -20    3   12 f   52.232   0.6721  2734.51   70.210  2712.25   99.139  2756.91   99.446   52.019   0.9529   52.446   0.9481 -0.4270363 1.344220 
1 1 1  -20    3   13 o   25.329   0.4812  642.351   24.375  639.662   34.489  645.033   34.454   25.276   0.6823   25.382   0.6787 -0.1060429 0.9623368 
1 1 1  -20    3   14 o   24.594   0.4749  605.537   23.349  579.935   32.783  631.893   33.262   24.066   0.6811   25.122   0.6620 -1.055840 0.9498149 
1 1 1  -20    3   15 o   17.602   0.4670  310.327   16.430  295.767   23.128  325.160   23.343   17.185   0.6729   18.020   0.6477 -0.8346920 0.9339905 
1 1 1  -20    3   16 o   32.643   0.5112  1068.00   33.351  1021.58   47.099  1114.69   47.230   31.929   0.7376   33.356   0.7080 -1.426109 1.022364 
1 1 1  -20    3   17 o   10.890   0.5252  118.992   11.424  124.580   16.045  113.246   16.268   11.150   0.7195   10.629   0.7653 0.5207405 1.050371 
1 1 1  -20    3   18 o   34.256   0.5197  1176.66   35.586  1219.54   50.264  1133.57   50.389   34.884   0.7205   33.629   0.7492 1.254982 1.039398 
1 1 1  -20    3   19 o   3.1478   0.8759   5.0458   8.2652   0.6174   11.770   9.3547   11.610   2.8484   1.2030   3.4472   1.2734 -0.5988092 1.751842 
1 1 1  -20    3   20 o   6.1394   0.7402   38.514   8.8922   39.783   12.463   37.198   12.691   6.2914   0.9905   5.9874   1.1003 0.3039274 1.480477 
1 1 1  -20    3   21 o   11.969   0.4839  143.626   11.582  142.575   16.232  144.716   16.530   11.925   0.6806   12.014   0.6880 -0.8884621E-01 0.9677653 
1 1 1  -20    3   22 o   4.9986   0.8096   26.143   8.3645   37.418   11.727   14.467   11.934   6.0996   0.9613   3.8976   1.3029 2.201958 1.619164 
1 1 1  -20    3   23 o   15.940   0.4467  254.759   14.229  241.315   19.992  268.561   20.256   15.513   0.6444   16.367   0.6188 -0.8540859 0.8933890 
1 1 1  -20    3   24 o   19.025   0.4453  362.912   16.941  365.146   23.864  360.642   24.055   19.084   0.6252   18.965   0.6342 0.1187763 0.8905433 
1 1 1  -20    3   25 o   2.8500   0.8336   1.3731   7.9803   6.1974   10.919  -4.1587   11.692   3.1309   1.2164   2.5691   1.1403 0.5617158 1.667277 
1 1 1  -20    3   26 o   29.156   0.4792  853.240   27.943  858.096   39.437  848.344   39.598   29.240   0.6744   29.072   0.6810 0.1676598 0.9584334 
1 1 1  -20    3   27 o   28.475   0.4763  813.817   27.125  809.273   38.233  818.421   38.488   28.395   0.6732   28.555   0.6739 -0.1599274 0.9525967 
1 1 1  -20    3   28 o   36.893   0.5318  1367.52   39.212  1306.11   55.263  1429.78   55.647   36.056   0.7664   37.731   0.7374 -1.674820 1.063528 
1 1 1  -20    3   29 o   20.500   0.4475  422.284   18.331  440.594   25.811  403.646   26.040   20.951   0.6160   20.049   0.6494 0.9018974 0.8950725 
1 1 1  -20    3   30 o   17.411   0.4513  304.444   15.712  309.475   22.215  299.406   22.227   17.556   0.6327   17.267   0.6436 0.2891884 0.9025264 
1 1 1  -20    3   31 o   14.553   0.4654  212.965   13.535  220.674   19.008  205.037   19.277   14.822   0.6412   14.284   0.6748 0.5382137 0.9308389 
1 1 1  -20    3   32 o   15.518   0.4652  242.062   14.432  233.541   20.434  250.542   20.384   15.244   0.6702   15.792   0.6454 -0.5479403 0.9304722 
1 1 1  -20    3   33 o   3.2325   0.8909   5.3693   8.6109   11.802   12.348  -0.7206   12.014   3.6807   1.3200   2.7842   1.1969 0.8965375 1.781883 
1 1 1  -20    3   34 o   19.784   0.5732  399.754   21.207  379.625   36.794  409.769   25.952   19.377   0.9495   20.191   0.6426 -0.8147717 1.146494 
1 1 1  -20    3   35 o   18.574   0.5570  336.636   19.693  384.029   34.389  313.512   24.021   19.496   0.8819   17.652   0.6804 1.844179 1.113902 
1 1 1  -20    3   36 f   4.8848   0.9433   9.5434   13.917 -32.2644   19.162   56.208   20.245   2.5006   1.2148   7.2690   1.4434 -4.768395 1.886586 
1 1 1  -20    3   37 o   8.8519   0.8744   79.303   15.481   79.303   15.481   0.0000   0.0000   8.8519   0.8744  ?   ?       ?      ? 
1 1 1  -20    3   38 o   10.728   0.7890  116.345   16.929  116.345   16.929   0.0000   0.0000   10.728   0.7890  ?   ?       ?      ? 
1 1 1  -20    3   39 o   7.3141   1.0105   54.567   14.782   54.567   14.782   0.0000   0.0000   7.3141   1.0105  ?   ?       ?      ? 
1 1 1  -20    3   40 o   12.647   0.6299  163.944   15.167  159.552   25.523  166.342   18.858   12.479   1.0227   12.816   0.7357 -0.3372412 1.259804 
1 1 1  -20    3   41 o   5.2880   1.0386   30.641   11.141   28.362   18.650   31.906   13.892   5.1484   1.6221   5.4275   1.2974 -0.2791114 2.077107 
1 1 1  -20    3   42 o   3.4499   0.9390   7.0458   10.182 -10.8987   17.283   16.586   12.601   2.8666   1.3173   4.0332   1.3385 -1.166602 1.878011 
1 1 1  -20    3   43 o   18.948   0.4821  364.622   18.268  368.291   25.888  360.983   25.783   19.044   0.6797   18.852   0.6838 0.1916332 0.9641675 
1 1 1  -20    3   44 o   15.013   0.4924  229.599   14.785  230.048   21.003  229.158   20.818   15.027   0.6989   14.999   0.6939 0.2714825E-01 0.9848682 
1 1 1  -20    3   45 o   11.779   0.6356  142.602   14.385  148.458   24.103  139.363   17.927   11.909   1.0120   11.649   0.7695 0.2602644 1.271289 
1 1 1  -20    3   46 o   11.664   0.6417  142.124   14.347  143.316   23.950  141.457   17.917   11.627   1.0300   11.701   0.7657 -0.7396126E-01 1.283381 
1 1 1  -20    3   47 o   2.1994   0.7475 -16.4110   9.1926 -15.3693   14.932 -17.0467   11.665   2.4105   1.1446   1.9883   0.9616 0.4221580 1.494907 
1 1 1  -20    3   48 o   3.0279   0.8862  -3.5713   9.6491   16.952   15.335 -17.0212   12.414   3.9904   1.4653   2.0653   0.9972 1.925144 1.772413 
1 1 1  -20    3   49 o   5.4576   0.9880   35.605   10.733   39.244   16.548   32.962   14.103   5.6635   1.4536   5.2517   1.3387 0.4118094 1.976097 
1 1 1  -20    4    1 o   5.2723   1.0487   28.620   11.742   35.702   16.415   21.199   16.803   5.8460   1.4184   4.6986   1.5450 1.147395 2.097322 
1 1 1  -20    4    2 o   91.718   1.0618  8454.15  194.768  8423.11  275.375  8485.22  275.512   91.548   1.5040   91.887   1.4992 -0.3383713 2.123573 
1 1 1  -20    4    3 o   69.457   0.8446  4840.77  117.267  4670.03  165.761  5011.83  165.921   68.226   1.2148   70.687   1.1736 -2.460327 1.689119 
1 1 1  -20    4    4 o   16.927   0.5255  286.787   17.783  275.694   24.935  298.269   25.368   16.594   0.7513   17.260   0.7349 -0.6664772 1.050967 
1 1 1  -20    4    5 o   33.854   0.5539  1147.64   37.492  1185.50   53.274  1110.49   52.772   34.408   0.7741   33.301   0.7924 1.107418 1.107759 
1 1 1  -20    4    6 o   6.0873   0.9353   37.285   11.371   51.416   16.985   25.807   15.307   7.1592   1.1862   5.0153   1.4463 2.143922 1.870582 
1 1 1  -20    4    7 o   16.892   0.5249  285.594   17.732  291.260   25.351  280.167   24.810   17.056   0.7432   16.728   0.7416 0.3279057 1.049896 
1 1 1  -20    4    8 o   69.167   0.8341  4799.93  115.376  4716.75  163.034  4883.39  163.298   68.565   1.1889   69.769   1.1703 -1.204262 1.668242 
1 1 1  -20    4    9 o   4.5450   1.0357   20.165   10.747   17.641   15.601   22.443   14.824   4.3699   1.4896   4.7200   1.4395 -0.3501081 2.071466 
1 1 1  -20    4   10 o   8.2330   0.7093   67.590   11.631   59.549   15.875   76.910   17.090   7.7065   1.0300   8.7594   0.9755 -1.052850 1.418607 
1 1 1  -20    4   11 o   30.468   0.5154  929.367   31.403  905.682   44.093  953.747   44.735   30.074   0.7331   30.862   0.7248 -0.7881832 1.030871 
1 1 1  -20    4   12 o   32.970   0.5242  1088.58   34.536  1028.29   48.500  1150.61   49.190   32.043   0.7568   33.898   0.7256 -1.854305 1.048418 
1 1 1  -20    4   13 o   50.186   0.6535  2524.43   65.590  2529.32   92.609  2519.51   92.910   50.235   0.9218   50.137   0.9266 0.9806824E-01 1.306960 
1 1 1  -20    4   14 o   29.981   0.5011  900.182   30.045  891.260   42.347  909.224   42.634   29.831   0.7098   30.131   0.7075 -0.2992783 1.002147 
1 1 1  -20    4   15 o   10.559   0.5457  111.735   11.518  106.531   16.202  117.051   16.376   10.310   0.7857   10.808   0.7576 -0.4979210 1.091478 
1 1 1  -20    4   16 o   24.385   0.4690  595.682   22.871  601.511   32.209  589.754   32.482   24.505   0.6572   24.264   0.6694 0.2414417 0.9380513 
1 1 1  -20    4   17 o   17.152   0.4598  294.958   15.759  306.093   22.144  283.531   22.431   17.481   0.6333   16.823   0.6667 0.6580753 0.9195601 
1 1 1  -20    4   18 o   44.367   0.5967  1974.71   52.938  2001.07   74.680  1948.09   75.052   44.665   0.8360   44.068   0.8515 0.5976868 1.193324 
1 1 1  -20    4   19 o   21.051   0.4515  443.956   19.003  427.765   26.700  460.578   27.053   20.662   0.6461   21.441   0.6309 -0.7788086 0.9030419 
1 1 1  -20    4   20 o   11.002   0.5081  121.383   11.178  119.947   15.842  122.806   15.775   10.937   0.7243   11.067   0.7127 -0.1300764 1.016139 
1 1 1  -20    4   21 o   14.472   0.4629  210.055   13.392  215.038   18.815  204.938   19.065   14.646   0.6423   14.297   0.6668 0.3494482 0.9257953 
1 1 1  -20    4   22 o   14.523   0.4549  211.583   13.205  216.158   18.510  206.843   18.843   14.684   0.6303   14.362   0.6560 0.3214045 0.9097176 
1 1 1  -20    4   23 o   28.401   0.4752  809.135   26.988  818.323   38.094  799.876   38.241   28.564   0.6668   28.238   0.6771 0.3251057 0.9503331 
1 1 1  -20    4   24 o   12.598   0.4712  159.549   11.844  169.542   16.579  149.134   16.926   13.003   0.6375   12.193   0.6941 0.8107195 0.9424090 
1 1 1  -20    4   25 f   14.708   0.4520  217.016   13.287  206.546   18.711  227.665   18.870   14.350   0.6520   15.067   0.6262 -0.7175665 0.9039950 
1 1 1  -20    4   26 o   6.9744   0.6467   49.076   8.9928   50.402   12.347   47.578   13.125   7.0771   0.8723   6.8717   0.9550 0.2054663 1.293394 
1 1 1  -20    4   27 o   17.962   0.4453  323.606   15.997  317.148   22.470  330.243   22.780   17.780   0.6319   18.144   0.6277 -0.3637333 0.8906856 
1 1 1  -20    4   28 o   8.1514   0.5836   66.745   9.5067   64.853   13.143   68.821   13.768   8.0308   0.8183   8.2720   0.8322 -0.2412233 1.167106 
1 1 1  -20    4   29 o   9.7881   0.5298   96.605   10.340  100.933   14.304   91.867   14.965   10.021   0.7137   9.5553   0.7831 0.4655590 1.059522 
1 1 1  -20    4   30 o   36.101   0.5284  1310.94   38.147  1320.75   53.778  1301.00   54.118   36.238   0.7420   35.964   0.7524 0.2748833 1.056729 
1 1 1  -20    4   31 o   27.184   0.4736  742.589   25.737  711.170   36.205  774.685   36.593   26.600   0.6805   27.767   0.6589 -1.166811 0.9472635 
1 1 1  -20    4   32 o   31.532   0.5000  999.843   31.522  968.873   44.409  1031.29   44.749   31.038   0.7154   32.026   0.6986 -0.9883919 0.9999578 
1 1 1  -20    4   33 o   6.4713   0.9274   41.477   11.233   55.751   19.102   33.931   13.888   7.2771   1.3625   5.6655   1.2584 1.611590 1.854711 
1 1 1  -20    4   34 o   20.769   0.5726  441.567   22.207  415.876   38.537  454.339   27.172   20.278   0.9502   21.260   0.6390 -0.9828167 1.145115 
1 1 1  -20    4   35 o   11.743   0.6423  138.796   14.201  141.286   24.749  137.573   17.340   11.800   1.0487   11.686   0.7419 0.1139011 1.284554 
1 1 1  -20    4   36 o   20.793   0.5726  433.414   22.478  446.304   39.073  427.038   27.481   20.990   0.9307   20.596   0.6671 0.3939362 1.145131 
1 1 1  -20    4   37 o   18.733   0.9223  355.696   34.555  355.696   34.555   0.0000   0.0000   18.733   0.9223  ?   ?       ?      ? 
1 1 1  -20    4   38 o   11.992   1.0247  146.475   24.577  146.475   24.577   0.0000   0.0000   11.992   1.0247  ?   ?       ?      ? 
1 1 1  -20    4   39 o   11.730   1.0350  140.579   24.282  140.579   24.282   0.0000   0.0000   11.730   1.0350  ?   ?       ?      ? 
1 1 1  -20    4   40 o   4.8407   1.0214   26.005   11.050   13.799   18.633   32.626   13.723   4.1790   1.5980   5.5024   1.2724 -1.323422 2.042725 
1 1 1  -20    4   41 o   18.056   0.5667  324.459   19.667  357.137   33.365  307.058   24.347   18.702   0.8920   17.411   0.6992 1.291164 1.133394 
1 1 1  -20    4   42 o   3.8676   1.0304   11.734   10.541   17.007   17.513   8.7378   13.200   4.2831   1.5669   3.4522   1.3384 0.8309178 2.060750 
1 1 1  -20    4   43 o   14.825   0.5967  224.069   16.989  228.992   28.392  221.323   21.204   14.903   0.9526   14.747   0.7189 0.1557550 1.193429 
1 1 1  -20    4   44 o   11.470   0.6483  136.458   14.091  134.093   23.969  137.707   17.418   11.333   1.0574   11.607   0.7503 -0.2737389 1.296600 
1 1 1  -20    4   45 o   10.556   0.6672  114.470   13.702  123.143   22.426  109.304   17.308   10.827   1.0357   10.285   0.8415 0.5420609 1.334430 
1 1 1  -20    4   46 o   5.0386   0.7814   27.574   9.6483  -1.2342   13.848   54.754   13.451   2.8545   1.2551   7.2227   0.9311 -4.368187 1.562767 
1 1 1  -20    4   47 o   7.2953   0.7452   57.678   10.437   70.322   15.025   45.887   14.509   8.1689   0.9196   6.4218   1.1729 1.747143 1.490451 
1 1 1  -20    4   48 o   4.9652   1.0021   28.136   10.326   36.813   16.531   22.584   13.223   5.5281   1.4698   4.4024   1.3625 1.125620 2.004187 
1 1 1  -20    4   49 o   7.4721   0.8096   61.011   11.292   90.383   17.450   39.847   14.812   9.1447   0.9541   5.7994   1.3082 3.345366 1.619134 
1 1 1  -20    5    1 o   48.642   0.6630  2370.72   64.498  2335.12   90.868  2406.88   91.564   48.274   0.9412   49.010   0.9341 -0.7368698 1.326053 
1 1 1  -20    5    2 o   28.828   0.5333  832.186   30.741  806.451   43.363  858.187   43.587   28.379   0.7640   29.276   0.7444 -0.8971348 1.066689 
1 1 1  -20    5    3 o   22.822   0.5172  521.571   23.604  528.436   33.239  514.588   33.525   22.974   0.7234   22.670   0.7394 0.3036213 1.034415 
1 1 1  -20    5    4 o   33.283   0.5515  1109.28   36.709  1110.44   51.991  1108.12   51.838   33.300   0.7806   33.265   0.7792 0.3480911E-01 1.102947 
1 1 1  -20    5    5 f   27.711   0.5241  768.847   29.036  798.732   41.286  739.601   40.843   28.244   0.7309   27.178   0.7514 1.066549 1.048232 
1 1 1  -20    5    6 o   15.926   0.5369  254.093   17.029  285.216   24.398  224.530   23.779   16.878   0.7228   14.973   0.7941 1.904751 1.073748 
1 1 1  -20    5    7 o   51.400   0.6744  2647.67   69.329  2631.87   97.991  2663.51   98.102   51.246   0.9561   51.553   0.9515 -0.3076820 1.348845 
1 1 1  -20    5    8 o   34.209   0.5489  1172.21   37.542  1133.15   53.025  1211.47   53.160   33.637   0.7882   34.781   0.7642 -1.144615 1.097856 
1 1 1  -20    5    9 o   33.513   0.5401  1124.74   36.200  1126.82   51.113  1122.66   51.277   33.544   0.7619   33.481   0.7657 0.6220627E-01 1.080204 
1 1 1  -20    5   10 o   30.843   0.5191  952.585   32.015  953.004   44.976  952.156   45.583   30.850   0.7289   30.835   0.7391 0.1431274E-01 1.038115 
1 1 1  -20    5   11 o   36.913   0.5543  1365.41   40.904  1403.57   57.536  1326.42   58.162   37.436   0.7685   36.390   0.7991 1.045605 1.108679 
1 1 1  -20    5   12 f   30.776   0.5127  948.559   31.551  952.947   44.247  944.021   45.003   30.849   0.7172   30.703   0.7329 0.1457462 1.025383 
1 1 1  -20    5   13 o   56.663   0.7084  3219.99   80.278  3186.24  113.381  3253.92  113.680   56.364   1.0058   56.961   0.9979 -0.5967827 1.416806 
1 1 1  -20    5   14 o   41.234   0.5771  1704.12   47.580  1650.79   67.100  1758.06   67.478   40.583   0.8267   41.884   0.8055 -1.300182 1.154259 
1 1 1  -20    5   15 o   19.281   0.4627  372.319   17.840  366.982   25.108  377.760   25.353   19.141   0.6558   19.420   0.6527 -0.2792015 0.9253078 
1 1 1  -20    5   16 o   18.755   0.4587  352.281   17.201  341.809   24.187  362.998   24.467   18.472   0.6547   19.037   0.6426 -0.5645485 0.9173543 
1 1 1  -20    5   17 o   37.984   0.5467  1446.68   41.526  1470.62   58.541  1422.43   58.913   38.302   0.7642   37.667   0.7820 0.6350822 1.093425 
1 1 1  -20    5   18 o   33.696   0.5145  1138.17   34.672  1135.04   48.883  1141.34   49.186   33.650   0.7263   33.743   0.7288 -0.9301758E-01 1.028965 
1 1 1  -20    5   19 o   7.3098   0.6381   54.357   9.2064   61.209   12.630   46.590   13.447   7.8107   0.8085   6.8089   0.9875 1.001791 1.276275 
1 1 1  -20    5   20 o   20.644   0.4486  426.930   18.507  403.378   25.882  451.569   26.472   20.061   0.6451   21.227   0.6236 -1.166155 0.8971990 
1 1 1  -20    5   21 o   5.3013   0.8286   29.469   8.5601   26.751   12.109   32.183   12.103   5.0497   1.2140   5.5530   1.1282 -0.5032454 1.657281 
1 1 1  -20    5   22 o   20.684   0.4473  428.842   18.498  414.378   25.944  443.798   26.382   20.329   0.6381   21.039   0.6270 -0.7102528 0.8945816 
1 1 1  -20    5   23 o   4.6611   0.7966   22.590   8.0987   34.843   11.204   9.1808   11.720   5.8850   0.9519   3.4371   1.2775 2.447959 1.593167 
1 1 1  -20    5   24 o   14.391   0.4546  207.738   13.079  213.723   18.465  201.713   18.526   14.600   0.6324   14.182   0.6532 0.4173889 0.9091375 
1 1 1  -20    5   25 f   23.374   0.4511  547.842   21.084  530.550   29.526  565.834   30.118   22.997   0.6419   23.751   0.6340 -0.7533207 0.9022654 
1 1 1  -20    5   26 o   10.327   0.5165  107.036   10.660  101.189   14.858  113.238   15.303   10.036   0.7402   10.618   0.7206 -0.5819893 1.033069 
1 1 1  -20    5   27 o   30.664   0.4891  943.614   29.989  921.791   42.167  965.950   42.659   30.304   0.6957   31.023   0.6875 -0.7187366 0.9781364 
1 1 1  -20    5   28 o   36.853   0.5325  1365.01   39.247  1356.26   55.362  1373.85   55.647   36.734   0.7536   36.971   0.7526 -0.2377281 1.064984 
1 1 1  -20    5   29 o   13.068   0.4748  171.496   12.408  168.183   17.388  174.933   17.713   12.939   0.6719   13.196   0.6711 -0.2571783 0.9496838 
1 1 1  -20    5   30 o   25.272   0.4639  641.599   23.446  645.777   33.049  637.366   33.268   25.355   0.6517   25.188   0.6604 0.1671581 0.9278182 
1 1 1  -20    5   31 o   3.8493   0.9049   12.744   8.7610   3.6646   12.210   22.380   12.578   3.0741   1.2551   4.6246   1.3038 -1.550468 1.809735 
1 1 1  -20    5   32 o   10.362   0.5347  108.068   11.079  108.016   15.531  108.121   15.808   10.360   0.7496   10.364   0.7626 -0.3860474E-02 1.069315 
1 1 1  -20    5   33 o   4.7129   0.9596   24.545   10.411   6.1901   17.927   33.888   12.790   3.7498   1.5248   5.6760   1.1657 -1.926153 1.919295 
1 1 1  -20    5   34 o   8.0438   0.7574   62.272   11.690   77.870   20.295   54.527   14.301   8.7485   1.1599   7.3392   0.9743 1.409236 1.514838 
1 1 1  -20    5   35 o   13.864   0.6458  182.505   16.428  224.590   31.261  166.450   19.309   14.876   1.0507   12.853   0.7512 2.023254 1.291614 
1 1 1  -20    5   36 f   19.386   0.5742  377.131   21.347  371.038   26.554  388.262   35.891   19.192   0.6918   19.579   0.9166 -0.3866959 1.148338 
1 1 1  -20    5   37 o   35.485   0.7612  1271.03   54.022  1271.03   54.022   0.0000   0.0000   35.485   0.7612  ?   ?       ?      ? 
1 1 1  -20    5   38 o   5.5742   1.5938   33.356   18.661   33.356   18.661   0.0000   0.0000   5.5742   1.5938  ?   ?       ?      ? 
1 1 1  -20    5   39 o   17.357   0.6877  305.662   23.809  280.508   32.366  335.324   35.147   16.582   0.9759   18.133   0.9692 -1.550449 1.375415 
1 1 1  -20    5   40 o   9.2182   0.9937   95.741   16.683  120.238   22.224   64.114   25.251   10.827   1.0263   7.6098   1.7018 3.216947 1.987324 
1 1 1  -20    5   41 o   4.3645   1.0403   19.531   10.927   11.929   18.111   23.881   13.701   4.0178   1.5650   4.7111   1.3712 -0.6933713 2.080691 
1 1 1  -20    5   42 o   7.2261   0.8513   51.230   11.578   78.708   19.402   36.032   14.429   8.7020   1.1148   5.7503   1.2868 2.951755 1.702525 
1 1 1  -20    5   43 f   9.2754   0.7571   92.902   13.184   77.946   21.732  101.611   16.584   8.5909   1.2649   9.9598   0.8325 -1.368985 1.514266 
1 1 1  -20    5   44 o   15.693   0.4904  251.227   15.378  262.655   21.721  239.743   21.774   16.059   0.6763   15.328   0.7103 0.7307243 0.9807482 
1 1 1  -20    5   45 o   3.7909   0.8983   12.684   9.1304  -0.3268   13.032   25.227   12.796   2.8364   1.2329   4.7453   1.3068 -1.908860 1.796576 
1 1 1  -20    5   46 o   6.6327   0.7771   47.809   10.005   53.543   14.109   42.009   14.190   7.1180   0.9911   6.1474   1.1972 0.9705839 1.554209 
1 1 1  -20    5   47 o   10.839   0.5556  122.228   12.039  118.318   16.955  126.205   17.098   10.659   0.7954   11.019   0.7759 -0.3601398 1.111116 
1 1 1  -20    5   48 o   7.9637   0.7327   68.558   11.568   69.442   17.564   67.882   15.373   7.9691   1.1020   7.9583   0.9659 0.1080227E-01 1.465347 
1 1 1  -20    5   49 o   6.9060   0.8689   55.536   11.441   50.060   17.597   59.546   15.059   6.4357   1.4065   7.3762   1.0208 -0.9404430 1.737842 
1 1 1  -20    6    1 o   22.186   0.5245  493.043   23.264  504.958   32.779  480.949   33.024   22.457   0.7298   21.915   0.7534 0.5413151 1.048966 
1 1 1  -20    6    2 o   36.373   0.5714  1325.16   41.546  1269.95   58.472  1381.45   59.043   35.607   0.8211   37.139   0.7949 -1.532200 1.142798 
1 1 1  -20    6    3 o   46.907   0.6447  2204.62   60.485  2196.57   85.375  2212.74   85.702   46.821   0.9117   46.993   0.9119 -0.1719818 1.289476 
1 1 1  -20    6    4 o   19.953   0.5243  398.576   20.909  400.612   30.147  396.688   29.026   20.002   0.7536   19.904   0.7291 0.9732819E-01 1.048605 
1 1 1  -20    6    5 o   60.039   0.7554  3614.68   90.702  3626.02  128.133  3603.30  128.412   60.133   1.0654   59.944   1.0711 0.1895676 1.510749 
1 1 1  -20    6    6 o   21.826   0.5080  477.541   22.149  457.122   31.609  497.238   31.045   21.366   0.7397   22.285   0.6965 -0.9195080 1.016022 
1 1 1  -20    6    7 o   57.384   0.7263  3301.71   83.343  3243.66  117.710  3360.07  118.019   56.877   1.0348   57.891   1.0193 -1.013931 1.452514 
1 1 1  -20    6    8 o   25.900   0.5093  671.756   26.377  683.409   37.270  660.060   37.336   26.125   0.7133   25.674   0.7271 0.4508266 1.018565 
1 1 1  -20    6    9 o   19.662   0.4957  386.857   19.487  378.636   27.147  395.598   27.991   19.446   0.6980   19.877   0.7041 -0.4305859 0.9914346 
1 1 1  -20    6   10 o   64.811   0.7876  4213.93  102.082  4168.22  144.218  4259.83  144.515   64.458   1.1187   65.164   1.1089 -0.7063141 1.575138 
1 1 1  -20    6   11 o   33.888   0.5340  1150.04   36.189  1144.82   50.826  1155.42   51.539   33.810   0.7516   33.965   0.7587 -0.1556740 1.067991 
1 1 1  -20    6   12 o   18.100   0.4816  327.230   17.413  308.739   23.959  347.934   25.352   17.559   0.6822   18.641   0.6800 -1.081362 0.9632683 
1 1 1  -20    6   13 o   32.903   0.5208  1084.28   34.254  1036.03   48.036  1134.19   48.859   32.158   0.7469   33.649   0.7260 -1.490685 1.041595 
1 1 1  -20    6   14 o   8.3598   0.6291   70.102   10.491   63.646   14.678   76.845   15.001   7.9653   0.9213   8.7542   0.8568 -0.7888989 1.258156 
1 1 1  -20    6   15 o   43.200   0.5907  1871.31   51.027  1833.08   71.933  1910.03   72.395   42.755   0.8412   43.645   0.8294 -0.8898811 1.181304 
1 1 1  -20    6   16 o   19.403   0.4594  377.185   17.822  379.196   24.935  375.085   25.481   19.457   0.6408   19.350   0.6584 0.1066608 0.9187729 
1 1 1  -20    6   17 o   25.796   0.4690  666.721   24.186  641.685   34.056  692.196   34.353   25.306   0.6729   26.285   0.6535 -0.9786320 0.9379773 
1 1 1  -20    6   18 o   35.506   0.5270  1263.89   37.423  1241.74   52.624  1286.54   53.229   35.191   0.7477   35.821   0.7430 -0.6298103 1.054083 
1 1 1  -20    6   19 f   34.506   0.5182  1193.96   35.763  1176.93   50.312  1211.34   50.844   34.257   0.7343   34.754   0.7315 -0.4975662 1.036493 
1 1 1  -20    6   20 o   15.411   0.4528  238.072   13.951  238.295   19.490  237.837   19.978   15.419   0.6320   15.403   0.6485 0.1576614E-01 0.9055444 
1 1 1  -20    6   21 o   27.521   0.4729  759.298   26.021  732.833   36.486  786.694   37.122   27.032   0.6749   28.009   0.6627 -0.9772167 0.9458095 
1 1 1  -20    6   22 o   6.2111   0.7335   39.645   8.8619   42.721   12.295   36.319   12.784   6.5166   0.9434   5.9057   1.1234 0.6109490 1.466995 
1 1 1  -20    6   23 o   11.157   0.4863  125.677   10.780  136.073   14.859  114.124   15.664   11.649   0.6378   10.664   0.7344 0.9854946 0.9726958 
1 1 1  -20    6   24 o   6.3129   0.7207   41.658   8.6803   48.663   11.865   33.593   12.732   6.9581   0.8526   5.6677   1.1623 1.290409 1.441448 
1 1 1  -20    6   25 o   25.955   0.4626  675.969   24.011  674.589   33.695  677.393   34.225   25.929   0.6498   25.981   0.6586 -0.5262756E-01 0.9251977 
1 1 1  -20    6   26 o   14.186   0.4611  202.792   13.027  220.200   18.203  184.515   18.652   14.816   0.6143   13.557   0.6879 1.258924 0.9222860 
1 1 1  -20    6   27 o   16.610   0.4466  277.050   14.820  289.470   20.826  264.309   21.094   16.989   0.6129   16.231   0.6498 0.7581139 0.8932946 
1 1 1  -20    6   28 f   33.222   0.5074  1109.48   33.703  1130.59   47.458  1088.00   47.871   33.543   0.7074   32.901   0.7275 0.6425285 1.014748 
1 1 1  -20    6   29 f   34.572   0.5168  1201.69   35.733  1197.17   50.196  1206.32   50.880   34.507   0.7273   34.637   0.7345 -0.1298447 1.033655 
1 1 1  -20    6   30 o   21.788   0.4492  476.699   19.569  460.885   27.482  492.968   27.873   21.421   0.6415   22.156   0.6290 -0.7349148 0.8984255 
1 1 1  -20    6   31 o   9.2409   0.6134   86.614   11.213   82.302   16.919   89.992   14.974   9.0282   0.9370   9.4536   0.7920 -0.4254026 1.226883 
1 1 1  -20    6   32 o   17.795   0.6124  304.466   19.747  354.906   38.026  285.840   23.107   18.729   1.0152   16.861   0.6852 1.867094 1.224785 
1 1 1  -20    6   33 o   45.770   0.7399  2086.78   64.197  2234.10  111.631  2013.99   78.471   46.869   1.1909   44.671   0.8783 2.197811 1.479750 
1 1 1  -20    6   34 o   8.1787   0.9018   67.609   14.751   0.0000   0.0000   67.609   14.751  ?   ?    8.1787   0.9018      ?      ? 
1 1 1  -20    6   35 o   13.773   0.7127  191.036   19.632   0.0000   0.0000  191.036   19.632  ?   ?    13.773   0.7127      ?      ? 
1 1 1  -20    6   36 o   12.487   0.7188  158.846   17.874  141.957   25.259  175.785   25.296   11.810   1.0694   13.164   0.9608 -1.354240 1.437628 
1 1 1  -20    6   37 o   27.855   0.9742  788.196   54.272  788.196   54.272   0.0000   0.0000   27.855   0.9742  ?   ?       ?      ? 
1 1 1  -20    6   38 o   8.8998   1.2059   81.340   21.465   81.340   21.465   0.0000   0.0000   8.8998   1.2059  ?   ?       ?      ? 
1 1 1  -20    6   39 o   27.204   0.6055  746.503   30.897  736.082   37.554  768.336   54.358   26.986   0.6958   27.421   0.9912 -0.4352112 1.210999 
1 1 1  -20    6   40 o   3.8253   1.0000   12.313   10.791   19.804   12.497  -9.6485   21.399   4.3354   1.3216   3.3152   1.5011 1.020198 1.999982 
1 1 1  -20    6   41 o   8.5950   0.7905   71.883   12.597  114.093   20.814   47.486   15.824   10.536   0.9877   6.6539   1.2345 3.882076 1.581031 
1 1 1  -20    6   42 o   21.096   0.5705  446.710   23.095  481.478   39.144  428.146   28.603   21.660   0.9036   20.532   0.6966 1.127832 1.140928 
1 1 1  -20    6   43 o   20.440   0.5723  422.988   22.362  443.750   37.991  411.981   27.662   20.754   0.9153   20.126   0.6872 0.6273975 1.144538 
1 1 1  -20    6   44 o   8.8411   0.6335   80.860   11.185   82.405   15.503   79.183   16.154   8.9383   0.8672   8.7439   0.9237 0.1943922 1.267004 
1 1 1  -20    6   45 o   12.224   0.5354  154.201   13.064  162.064   18.270  145.976   18.686   12.557   0.7275   11.891   0.7857 0.6662788 1.070777 
1 1 1  -20    6   46 o   8.6366   0.6521   78.294   11.260   81.446   16.067   75.252   15.784   8.8121   0.9117   8.4611   0.9327 0.3509617 1.304271 
1 1 1  -20    6   47 o   7.9504   0.6879   67.243   10.775   82.699   15.658   53.341   14.850   8.8604   0.8836   7.0405   1.0546 1.819823 1.375845 
1 1 1  -20    6   48 o   6.3387   0.9045   46.456   11.098   43.018   17.069   48.972   14.606   5.9863   1.4427   6.6912   1.0914 -0.7049069 1.809031 
1 1 1  -20    6   49 o   2.9052   0.8940  -1.0729   9.7035   9.4884   15.536  -7.8287   12.425   3.4562   1.4140   2.3543   1.0942 1.101932 1.787904 
1 1 1  -20    7    1 o   43.026   0.6196  1854.91   53.319  1860.99   75.076  1848.73   75.737   43.097   0.8710   42.954   0.8816 0.1432686 1.239297 
1 1 1  -20    7    2 o   5.6042   1.0264   32.824   11.798   40.968   16.542   24.393   16.831   6.2659   1.3591   4.9424   1.5384 1.323582 2.052723 
1 1 1  -20    7    3 o   21.561   0.5141  465.507   22.167  465.469   31.405  465.546   31.293   21.560   0.7283   21.562   0.7256 -0.1882553E-02 1.028100 
1 1 1  -20    7    4 o   72.055   0.8677  5211.95  125.037  5141.30  176.663  5282.86  176.996   71.565   1.2343   72.546   1.2199 -0.9817505 1.735396 
1 1 1  -20    7    5 o   24.898   0.6450  621.081   29.800  621.537   53.223  620.873   35.966   24.894   1.0690   24.901   0.7222 -0.6368637E-02 1.290058 
1 1 1  -20    7    6 o   15.255   0.6791  222.693   19.102  260.479   35.717  207.555   22.607   16.114   1.1083   14.395   0.7852 1.718620 1.358234 
1 1 1  -20    7    7 o   41.640   0.7462  1753.58   58.147  1696.66  101.309  1781.54   71.007   41.110   1.2322   42.170   0.8419 -1.059475 1.492330 
1 1 1  -20    7    8 o   56.004   0.8852  3165.75   93.141  3099.91  161.550  3198.54  113.995   55.526   1.4547   56.482   1.0091 -0.9559212 1.770478 
1 1 1  -20    7    9 o   39.808   0.5801  1587.73   46.141  1501.99   64.908  1675.32   65.604   38.720   0.8382   40.896   0.8021 -2.176338 1.160120 
1 1 1  -20    7   10 o   44.890   0.6134  2019.33   55.056  1965.91   77.645  2073.35   78.080   44.292   0.8765   45.488   0.8582 -1.196247 1.226719 
1 1 1  -20    7   11 o   30.687   0.5133  942.734   31.493  916.103   44.047  970.589   45.047   30.244   0.7282   31.130   0.7235 -0.8866920 1.026531 
1 1 1  -20    7   12 o   53.529   0.6835  2874.79   73.124  2744.64  103.019  3006.94  103.811   52.305   0.9848   54.753   0.9480 -2.448837 1.366933 
1 1 1  -20    7   13 o   21.496   0.4754  462.763   20.425  460.290   28.387  465.418   29.413   21.437   0.6621   21.555   0.6823 -0.1179943 0.9507165 
1 1 1  -20    7   14 o   30.881   0.5030  955.573   31.066  965.576   43.822  945.468   44.046   31.044   0.7058   30.718   0.7169 0.3258743 1.006075 
1 1 1  -20    7   15 o   25.166   0.4734  634.497   23.830  635.388   33.664  633.602   33.736   25.184   0.6684   25.148   0.6707 0.3559875E-01 0.9468877 
1 1 1  -20    7   16 o   51.979   0.6643  2712.22   69.057  2719.30   97.386  2705.05   97.940   52.048   0.9355   51.910   0.9434 0.1382408 1.328593 
1 1 1  -20    7   17 f   20.777   0.4554  432.527   18.922  430.543   26.615  434.555   26.906   20.729   0.6420   20.826   0.6460 -0.9610748E-01 0.9107326 
1 1 1  -20    7   18 f   12.417   0.4884  154.905   12.101  161.044   16.769  148.236   17.478   12.676   0.6615   12.159   0.7187 0.5170107 0.9767962 
1 1 1  -20    7   19 o   40.058   0.5599  1610.27   44.852  1590.09   63.116  1630.86   63.751   39.805   0.7928   40.312   0.7907 -0.5074806 1.119728 
1 1 1  -20    7   20 o   39.577   0.5544  1572.10   43.878  1546.85   61.740  1597.87   62.370   39.256   0.7864   39.899   0.7816 -0.6430893 1.108730 
1 1 1  -20    7   21 o   38.339   0.5460  1475.50   41.857  1439.72   58.892  1512.02   59.501   37.868   0.7776   38.809   0.7666 -0.9412727 1.091919 
1 1 1  -20    7   22 o   6.1362   0.7518   39.075   8.7856   26.588   12.164   52.693   12.703   5.0320   1.2211   7.2404   0.8772 -2.208426 1.503506 
1 1 1  -20    7   23 o   26.788   0.4672  719.685   25.028  717.758   35.112  721.676   35.683   26.753   0.6562   26.824   0.6651 -0.7187653E-01 0.9343687 
1 1 1  -20    7   24 o   9.3970   0.5402   88.512   10.119   78.851   13.991   99.110   14.653   8.8590   0.7896   9.9350   0.7375 -1.076043 1.080458 
1 1 1  -20    7   25 o   16.483   0.4470  272.616   14.719  272.767   20.349  272.449   21.316   16.489   0.6170   16.477   0.6469 0.1222610E-01 0.8939521 
1 1 1  -20    7   26 o   18.638   0.4432  348.224   16.514  333.618   23.053  363.619   23.667   18.237   0.6320   19.040   0.6215 -0.8033276 0.8864154 
1 1 1  -20    7   27 o   12.015   0.4884  145.064   11.727  149.141   16.436  140.834   16.739   12.189   0.6742   11.842   0.7067 0.3465881 0.9767557 
1 1 1  -20    7   28 f   21.194   0.4588  450.789   19.442  466.689   27.891  435.761   27.116   21.558   0.6469   20.830   0.6509 0.7271023 0.9176651 
1 1 1  -20    7   29 o   8.3202   0.6242   70.510   10.274   62.925   15.133   76.995   13.993   7.8949   0.9584   8.7456   0.8000 -0.8507118 1.248431 
1 1 1  -20    7   30 o   18.984   0.5528  365.896   19.841  353.083   33.843  372.607   24.492   18.707   0.9046   19.260   0.6358 -0.5535145 1.105646 
1 1 1  -20    7   31 o   22.344   0.5605  500.186   23.774  511.013   40.808  494.623   29.250   22.502   0.9068   22.186   0.6592 0.3159447 1.121048 
1 1 1  -20    7   32 o   3.4309   1.3144   8.2874   12.620   0.0000   0.0000   8.2874   12.620  ?   ?    3.4309   1.3144      ?      ? 
1 1 1  -20    7   33 o   21.151   0.6541  449.741   27.668   0.0000   0.0000  449.741   27.668  ?   ?    21.151   0.6541      ?      ? 
1 1 1  -20    7   34 o   14.399   0.6861  208.630   19.758   0.0000   0.0000  208.630   19.758  ?   ?    14.399   0.6861      ?      ? 
1 1 1  -20    7   35 o   4.3351   1.0963   16.818   12.148   12.505   17.942   20.470   16.506   4.1035   1.5684   4.5668   1.5323 -0.4632783 2.192628 
1 1 1  -20    7   36 o   39.184   0.7047  1584.36   51.794  1635.67   63.724  1484.48   88.909   40.245   0.7917   38.122   1.1661 2.122673 1.409463 
1 1 1  -20    7   37 o   7.8983   0.9073   75.824   12.227   97.769   15.398   38.376   20.114   9.8359   0.7827   5.9607   1.6371 3.875174 1.814606 
1 1 1  -20    7   38 o   19.512   0.6633  383.968   25.886  383.968   25.886   0.0000   0.0000   19.512   0.6633  ?   ?       ?      ? 
1 1 1  -20    7   39 o   6.3774   1.0155   41.395   11.864   36.735   14.174   52.298   21.683   5.8525   1.2490   6.9024   1.6016 -1.049909 2.031019 
1 1 1  -20    7   40 o   3.0290   0.9566 -10.1926   10.775 -16.6881   12.700   6.4966   20.356   2.1680   1.0367   3.8900   1.6080 -1.722001 1.913214 
1 1 1  -20    7   41 o   6.4289   0.9612   43.263   11.691   53.679   19.281   37.207   14.701   7.0068   1.4244   5.8510   1.2909 1.155818 1.922363 
1 1 1  -20    7   42 o   14.045   0.6079  202.092   16.274  201.972   27.492  202.156   20.192   13.991   0.9825   14.099   0.7161 -0.1087236 1.215744 
1 1 1  -20    7   43 o   11.124   0.6803  131.847   14.268  115.145   23.661  141.390   17.886   10.484   1.1285   11.764   0.7602 -1.280552 1.360649 
1 1 1  -20    7   44 o   10.637   0.5649  116.298   12.017  116.853   17.124  115.759   16.868   10.661   0.8031   10.614   0.7946 0.4695797E-01 1.129766 
1 1 1  -20    7   45 o   9.5462   0.6092   95.531   11.502  110.616   16.205   80.218   16.327   10.344   0.7833   8.7487   0.9331 1.594995 1.218315 
1 1 1  -20    7   46 o   8.6090   0.6390   77.758   10.972   70.514   15.345   85.337   15.695   8.1833   0.9376   9.0347   0.8686 -0.8513813 1.278076 
1 1 1  -20    7   47 o   13.036   0.5489  176.349   14.258  188.018   21.300  166.875   19.192   13.412   0.7941   12.660   0.7580 0.7522354 1.097769 
1 1 1  -20    7   48 f   3.1185   0.9428   3.8447   10.257   2.6433   16.514   4.5992   13.087   3.1995   1.3893   3.0375   1.2750 0.1620657 1.885666 
1 1 1  -20    8    1 o   22.301   0.5204  498.007   23.211  493.885   32.731  502.177   32.921   22.208   0.7369   22.394   0.7350 -0.1857243 1.040836 
1 1 1  -20    8    2 f   30.472   0.5402  929.855   32.916  913.141   46.329  946.892   46.776   30.195   0.7672   30.749   0.7606 -0.5533638 1.080305 
1 1 1  -20    8    3 o   52.876   0.6939  2802.82   73.381  2777.60  103.574  2828.23  103.979   52.637   0.9838   53.116   0.9788 -0.4782600 1.387804 
1 1 1  -20    8    4 o   7.8627   1.1135   69.246   14.931   51.523   29.278   75.475   17.357   7.0489   1.9898   8.6764   1.0002 -1.627493 2.227018 
1 1 1  -20    8    5 o   16.818   0.6779  285.134   20.699  279.654   38.219  287.408   24.623   16.695   1.1446   16.942   0.7267 -0.2469730 1.355835 
1 1 1  -20    8    6 o   18.483   0.6610  336.479   22.334  356.954   41.542  328.156   26.487   18.863   1.1011   18.102   0.7316 0.7610016 1.322005 
1 1 1  -20    8    7 o   35.079   0.6864  1236.45   45.085  1225.38   78.964  1241.81   54.917   34.946   1.1298   35.211   0.7798 -0.2645493 1.372792 
1 1 1  -20    8    8 o   58.010   0.8976  3366.47   98.252  3420.71  170.529  3339.51  120.211   58.317   1.4621   57.703   1.0416 0.6136856 1.795199 
1 1 1  -20    8    9 o   42.050   0.7308  1769.09   58.039  1787.66  100.420  1759.78   71.120   42.194   1.1900   41.906   0.8486 0.2881813 1.461539 
1 1 1  -20    8   10 o   44.564   0.7543  2001.05   63.269  1969.32  109.482  2016.96   77.525   44.270   1.2365   44.857   0.8641 -0.5878334 1.508556 
1 1 1  -20    8   11 o   24.067   0.4839  580.351   23.284  588.842   32.625  571.536   33.239   24.247   0.6728   23.887   0.6958 0.3602753 0.9678432 
1 1 1  -20    8   12 o   62.512   0.7658  3925.40   95.719  3814.24  135.033  4037.67  135.705   61.620   1.0957   63.405   1.0701 -1.785683 1.531586 
1 1 1  -20    8   13 o   36.533   0.5442  1337.60   39.759  1317.66   55.910  1358.00   56.551   36.257   0.7710   36.808   0.7682 -0.5511475 1.088380 
1 1 1  -20    8   14 f   3.7048   0.8950   10.745   8.5886   1.8509   11.879   20.488   12.432   2.9382   1.2225   4.4714   1.3075 -1.533234 1.790034 
1 1 1  -20    8   15 f   23.614   0.4658  558.251   21.984  530.873   30.676  587.158   31.521   23.019   0.6663   24.209   0.6510 -1.190577 0.9315679 
1 1 1  -20    8   16 o   31.494   0.5033  994.220   31.696  994.614   44.465  993.814   45.193   31.501   0.7058   31.487   0.7176 0.1391220E-01 1.006543 
1 1 1  -20    8   17 o   36.779   0.5370  1356.77   39.494  1362.69   55.542  1350.71   56.170   36.861   0.7534   36.697   0.7653 0.1640892 1.073932 
1 1 1  -20    8   18 o   7.0929   0.6670   51.239   9.3000   61.248   13.043   40.888   13.264   7.8108   0.8349   6.3750   1.0403 1.435823 1.333946 
1 1 1  -20    8   19 o   58.000   0.7160  3384.60   83.044  3321.52  117.077  3448.46  117.810   57.454   1.0189   58.546   1.0061 -1.092083 1.431923 
1 1 1  -20    8   20 o   4.4837   0.7739   18.554   8.2971   1.3342   11.442   37.654   12.050   2.8502   1.1940   6.1172   0.9849 -3.266923 1.547825 
1 1 1  -20    8   21 o   19.202   0.4434  369.483   17.023  359.602   23.747  379.927   24.414   18.938   0.6270   19.466   0.6271 -0.5278511 0.8867521 
1 1 1  -20    8   22 o   20.411   0.4472  419.213   18.180  457.548   25.516  379.687   25.910   21.365   0.5971   19.457   0.6658 1.908131 0.8943627 
1 1 1  -20    8   23 f   6.1527   0.7042   38.038   8.6557   36.264   11.899   40.032   12.614   6.0009   0.9915   6.3046   1.0004 -0.3036852 1.408459 
1 1 1  -20    8   24 o   11.648   0.5061  136.198   11.768  137.066   17.191  135.433   16.144   11.682   0.7358   11.615   0.6950 0.6703663E-01 1.012118 
1 1 1  -20    8   25 o   19.668   0.4566  387.902   17.955  400.288   25.762  376.203   25.038   19.973   0.6449   19.362   0.6466 0.6103592 0.9132191 
1 1 1  -20    8   26 o   9.7161   0.6472   94.053   12.024   98.312   20.430   91.796   14.872   9.8739   1.0345   9.5584   0.7779 0.3155127 1.294399 
1 1 1  -20    8   27 o   31.997   0.6153  1027.45   37.129  1042.56   64.465  1019.94   45.419   32.134   1.0031   31.859   0.7128 0.2750721 1.230539 
1 1 1  -20    8   28 f   17.171   0.5563  294.255   18.059  304.160   31.351  289.336   22.092   17.368   0.9025   16.973   0.6508 0.3950310 1.112690 
1 1 1  -20    8   29 o   15.001   0.5583  220.583   15.974  246.005   27.664  207.868   19.565   15.619   0.8856   14.382   0.6802 1.237035 1.116659 
1 1 1  -20    8   30 o   13.282   0.5787  173.076   14.638  192.709   25.421  163.337   17.904   13.818   0.9199   12.746   0.7024 1.071881 1.157370 
1 1 1  -20    8   31 o   16.264   0.6558  265.821   21.332   0.0000   0.0000  265.821   21.332  ?   ?    16.264   0.6558      ?      ? 
1 1 1  -20    8   32 o   23.161   0.5875  522.283   25.233  590.297   46.348  493.633   30.081   24.165   0.9590   22.158   0.6788 2.007517 1.174909 
1 1 1  -20    8   33 o   15.303   0.6115  231.556   17.244  249.150   31.704  224.164   20.549   15.681   1.0109   14.926   0.6883 0.7544508 1.223025 
1 1 1  -20    8   34 o   15.073   0.6224  226.788   17.040  236.251   31.873  223.001   20.164   15.259   1.0444   14.887   0.6772 0.3713617 1.244778 
1 1 1  -20    8   35 o   16.600   0.5791  282.379   18.348  292.646   23.005  264.435   30.414   17.048   0.6747   16.152   0.9415 0.8952541 1.158288 
1 1 1  -20    8   36 o   9.1091   0.7680   87.281   13.345   95.618   17.054   74.114   21.433   9.7180   0.8774   8.5002   1.2607 1.217796 1.536029 
1 1 1  -20    8   37 o   4.8252   1.0322   25.040   10.958   29.705   13.785   17.030   18.061   5.2685   1.3129   4.3820   1.5931 0.8864264 2.064382 
1 1 1  -20    8   38 o   15.276   0.6372  241.127   17.735  247.016   21.263  227.667   32.146   15.642   0.6797   14.911   1.0780 0.7316465 1.274346 
1 1 1  -20    8   39 o   8.6891   0.9835   94.028   13.689  110.771   16.282   53.650   25.285   10.449   0.7791   6.9296   1.8061 3.519021 1.966951 
1 1 1  -20    8   40 o   3.2334   0.9679   2.0510   10.760   7.4514   12.907 -10.2558   19.485   3.3523   1.3168   3.1145   1.4189 0.2377477 1.935738 
1 1 1  -20    8   41 o   17.983   0.5943  316.766   20.052  292.994   24.079  370.559   36.221   16.984   0.7088   18.982   0.9541 -1.997719 1.188584 
1 1 1  -20    8   42 o   5.4451   1.0393   32.190   11.281   36.118   18.606   29.906   14.186   5.6779   1.5804   5.2124   1.3500 0.4655099 2.078542 
1 1 1  -20    8   43 o   4.4479   1.0289   18.738   10.470   30.881   17.422   11.873   13.099   5.2479   1.5516   3.6479   1.3516 1.600049 2.057775 
1 1 1  -20    8   44 o   7.3048   0.8155   54.146   11.558   67.403   19.445   46.903   14.373   7.9383   1.2248   6.6713   1.0772 1.266982 1.631095 
1 1 1  -20    8   45 o   2.7505   0.8445  -1.4544   8.8659  -7.6648   12.435   4.9675   12.645   2.4158   1.1128   3.0852   1.2705 -0.6694679 1.688923 
1 1 1  -20    8   46 o   11.173   0.5637  130.411   12.504  147.509   17.640  113.145   17.727   11.943   0.7385   10.403   0.8520 1.539922 1.127479 
1 1 1  -20    8   47 o   9.1485   0.6631   88.396   12.070   97.457   18.235   81.330   16.103   9.5518   0.9545   8.7452   0.9207 0.8066006 1.326204 
1 1 1  -20    8   48 o   12.374   0.5890  162.207   14.570  166.148   20.969  158.528   20.261   12.515   0.8377   12.233   0.8281 0.2823753 1.177954 
1 1 1  -20    9    1 o   31.883   0.5481  1018.27   34.953  1015.13   49.231  1021.45   49.632   31.834   0.7733   31.933   0.7771 -0.9872055E-01 1.096294 
1 1 1  -20    9    2 o   46.685   0.6461  2184.58   60.311  2120.82   84.954  2249.37   85.635   45.997   0.9235   47.373   0.9038 -1.375813 1.292169 
1 1 1  -20    9    3 o   56.655   0.9076  3264.82   96.356  3107.08  166.675  3344.01  118.089   55.567   1.4998   57.743   1.0225 -2.176197 1.815182 
1 1 1  -20    9    4 o   12.176   0.7968  152.197   17.209  141.298   32.521  156.437   20.282   11.856   1.3715   12.496   0.8115 -0.6402721 1.593631 
1 1 1  -20    9    5 o   30.421   0.6669  939.291   37.789  895.607   66.173  960.430   46.033   29.875   1.1075   30.967   0.7433 -1.091835 1.333801 
1 1 1  -20    9    6 o   23.151   0.6232  528.888   26.878  559.812   48.293  515.010   32.352   23.624   1.0221   22.677   0.7133 0.9472980 1.246395 
1 1 1  -20    9    7 o   27.505   0.6354  753.487   32.758  772.434   57.734  744.490   39.782   27.747   1.0404   27.263   0.7296 0.4834843 1.270716 
1 1 1  -20    9    8 o   27.243   0.6352  742.915   32.176  747.493   57.332  740.810   38.875   27.291   1.0504   27.195   0.7147 0.9597778E-01 1.270498 
1 1 1  -20    9    9 o   9.9653   0.7496   98.875   13.932  101.980   24.825   97.447   16.832   10.072   1.2324   9.8589   0.8537 0.2127199 1.499199 
1 1 1  -20    9   10 f   43.703   0.7510  1932.72   61.725  1874.00  106.568  1962.37   75.719   43.167   1.2344   44.238   0.8558 -1.071144 1.502031 
1 1 1  -20    9   11 o   7.8964   0.8992   65.607   12.788   58.815   22.190   68.984   15.648   7.5014   1.5309   8.2913   0.9437 -0.7898865 1.798345 
1 1 1  -20    9   12 o   32.492   0.5207  1057.50   33.820  1010.27   47.302  1106.89   48.373   31.750   0.7449   33.235   0.7277 -1.485243 1.041399 
1 1 1  -20    9   13 o   25.281   0.4829  640.004   24.405  627.994   33.934  652.871   35.125   25.036   0.6777   25.526   0.6880 -0.4903259 0.9657378 
1 1 1  -20    9   14 o   31.810   0.5117  1013.79   32.546  982.951   45.559  1045.92   46.511   31.316   0.7274   32.304   0.7199 -0.9883251 1.023417 
1 1 1  -20    9   15 o   6.3978   0.7407   42.223   9.1399   45.648   12.362   38.095   13.574   6.7430   0.9167   6.0526   1.1636 0.6903930 1.481319 
1 1 1  -20    9   16 o   24.425   0.4666  597.669   22.786  584.505   31.820  611.523   32.645   24.150   0.6588   24.701   0.6608 -0.5516682 0.9331114 
1 1 1  -20    9   17 o   37.780   0.5439  1431.80   41.090  1395.82   57.700  1468.82   58.529   37.298   0.7735   38.263   0.7648 -0.9643364 1.087774 
1 1 1  -20    9   18 f   54.091   0.6814  2942.07   73.689  2844.56  103.795  3041.16  104.633   53.184   0.9758   54.999   0.9512 -1.814835 1.362736 
1 1 1  -20    9   19 o   6.4126   0.7490   43.102   9.1305   53.258   12.699   32.233   13.137   7.2802   0.8722   5.5451   1.2179 1.735150 1.497975 
1 1 1  -20    9   20 o   24.159   0.4613  585.325   22.290  578.727   31.478  591.961   31.569   24.022   0.6552   24.296   0.6497 -0.2736912 0.9226884 
1 1 1  -20    9   21 o   38.542   0.5503  1491.63   42.409  1524.28   59.940  1458.91   60.011   38.966   0.7691   38.118   0.7872 0.8482857 1.100536 
1 1 1  -20    9   22 o   32.677   0.6280  1078.95   38.556  1057.60   66.867  1089.59   47.190   32.402   1.0318   32.951   0.7161 -0.5485039 1.255951 
1 1 1  -20    9   23 o   36.687   0.6602  1353.68   45.608  1359.24   79.230  1350.92   55.776   36.701   1.0794   36.672   0.7605 0.2919388E-01 1.320379 
1 1 1  -20    9   24 o   21.850   0.5565  481.424   22.944  475.342   39.536  484.513   28.174   21.727   0.9099   21.974   0.6411 -0.2469501 1.113026 
1 1 1  -20    9   25 o   34.324   0.6399  1191.33   41.357  1168.52   71.439  1202.84   50.720   34.039   1.0494   34.610   0.7327 -0.5713768 1.279879 
1 1 1  -20    9   26 o   24.983   0.5645  627.027   26.617  629.570   46.040  625.751   32.621   24.998   0.9209   24.968   0.6533 0.2996063E-01 1.129049 
1 1 1  -20    9   27 o   21.281   0.5499  453.640   22.127  461.812   38.257  449.533   27.124   21.404   0.8937   21.158   0.6410 0.2453423 1.099784 
1 1 1  -20    9   28 o   27.557   0.6001  781.848   30.935  715.889   53.092  815.750   38.064   26.618   0.9973   28.495   0.6679 -1.876699 1.200283 
1 1 1  -20    9   29 o   16.811   0.4735  283.582   15.908  299.489   22.974  268.929   22.049   17.264   0.6654   16.358   0.6739 0.9055271 0.9470487 
1 1 1  -20    9   30 o   5.6589   0.8781   32.971   9.6931   44.268   14.737   24.358   12.868   6.5076   1.1756   4.8102   1.3046 1.697445 1.756133 
1 1 1  -20    9   31 o   16.387   0.6093  257.295   18.174  303.727   34.813  239.900   21.308   17.327   1.0046   15.446   0.6898 1.880622 1.218590 
1 1 1  -20    9   32 o   21.176   0.5989  443.241   23.321  475.562   43.012  429.783   27.755   21.677   0.9921   20.674   0.6712 1.002794 1.197865 
1 1 1  -20    9   33 o   30.376   0.6191  931.620   35.311  933.532   61.626  930.685   43.086   30.347   1.0154   30.406   0.7085 -0.5911636E-01 1.238119 
1 1 1  -20    9   34 o   3.8276   1.0119   11.042   10.881   17.652   13.993   0.9316   17.306   4.2412   1.4106   3.4141   1.4512 0.8271222 2.023841 
1 1 1  -20    9   35 o   14.957   0.5889  223.377   17.023  215.794   21.314  236.736   28.289   14.629   0.7285   15.284   0.9254 -0.6548529 1.177738 
1 1 1  -20    9   36 o   3.1920   0.9489   1.9013   10.221   1.1181   13.701   2.8843   15.349   3.0616   1.2958   3.3224   1.3867 -0.2608459 1.897874 
1 1 1  -20    9   37 o   10.578   0.6532  109.099   13.369   96.897   16.571  131.846   22.626   9.7783   0.8474   11.378   0.9943 -1.599619 1.306377 
1 1 1  -20    9   38 o   4.3341   0.9440   19.426   9.2230   13.486   13.219   25.059   12.874   3.8359   1.3669   4.8324   1.3025 -0.9964368 1.888098 
1 1 1  -20    9   39 f   4.9217   1.1015   26.081   11.725   28.589   13.835   19.687   22.088   5.1386   1.3343   4.7047   1.7528 0.4339309 2.202906 
1 1 1  -20    9   40 o   10.761   0.7795  127.400   14.652  137.630   17.438  102.832   27.023   11.639   0.7491   9.8822   1.3673 1.757230 1.559008 
1 1 1  -20    9   41 o   13.708   0.6430  184.811   16.352  172.285   19.466  214.843   30.142   13.009   0.7481   14.407   1.0461 -1.397374 1.286091 
1 1 1  -20    9   42 o   7.0223   0.8663   50.672   11.507   60.684   19.406   45.243   14.290   7.4555   1.3512   6.5891   1.0844 0.8664255 1.732545 
1 1 1  -20    9   43 o   9.8604   0.7068  102.735   13.279   95.775   21.980  106.735   16.665   9.5288   1.1533   10.192   0.8175 -0.6630716 1.413699 
1 1 1  -20    9   44 o   8.8285   0.7494   84.701   12.293   75.251   21.006   89.624   15.160   8.3454   1.2585   9.3115   0.8140 -0.9661121 1.498848 
1 1 1  -20    9   45 o   12.355   0.5602  159.816   13.680  174.038   18.596  143.041   20.196   13.001   0.7152   11.710   0.8624 1.290891 1.120372 
1 1 1  -20    9   46 o   3.8303   1.0334   13.847   11.015   16.032   15.916   11.838   15.261   3.9841   1.4872   3.6765   1.4353 0.3076050 2.066841 
1 1 1  -20    9   47 o   8.9546   0.7137   86.426   12.777   88.721   18.372   84.276   17.781   9.0672   1.0131   8.8420   1.0055 0.2251768 1.427371 
1 1 1  -20    9   48 o   4.2818   1.1090   21.618   12.678   26.229   16.371   14.711   20.037   4.6117   1.5254   3.9519   1.6101 0.6597846 2.217921 
1 1 1  -20   10    1 o   16.815   0.5324  283.335   17.901  289.365   25.313  277.302   25.319   16.994   0.7448   16.635   0.7610 0.3587017 1.064788 
1 1 1  -20   10    2 o   36.399   0.5705  1327.76   41.528  1298.10   58.460  1357.97   59.003   35.988   0.8122   36.810   0.8015 -0.8217010 1.141060 
1 1 1  -20   10    3 o   19.465   0.6544  382.070   23.592  374.522   42.059  385.534   28.498   19.313   1.0889   19.617   0.7263 -0.3040371 1.308888 
1 1 1  -20   10    4 o   27.542   0.6531  765.708   33.520  747.256   59.009  774.499   40.729   27.281   1.0815   27.804   0.7324 -0.5231743 1.306183 
1 1 1  -20   10    5 o   10.634   0.8480  119.090   15.737  102.342   29.835  125.545   18.523   10.078   1.4803   11.191   0.8276 -1.113566 1.695903 
1 1 1  -20   10    6 o   11.976   0.7466  139.037   16.272  155.950   30.873  132.531   19.148   12.453   1.2395   11.498   0.8327 0.9556618 1.493232 
1 1 1  -20   10    7 o   6.7535   1.1080   46.628   13.289   49.354   26.159   45.680   15.427   6.8675   1.8590   6.6394   1.2062 0.2281303 2.216091 
1 1 1  -20   10    8 o   19.957   0.6157  392.757   22.748  416.977   41.380  382.269   27.231   20.380   1.0152   19.534   0.6970 0.8463249 1.231481 
1 1 1  -20   10    9 o   26.345   0.6245  709.641   30.813  656.677   52.953  736.755   37.887   25.572   1.0354   27.117   0.6986 -1.545145 1.248989 
1 1 1  -20   10   10 o   3.9293   1.0341   11.672   11.202  -0.8360   19.400   17.927   13.720   3.5664   1.5267   4.2923   1.3953 -0.7258658 2.068273 
1 1 1  -20   10   11 o   7.2489   0.9743   62.203   12.587   33.767   21.653   76.714   15.468   5.7531   1.7364   8.7447   0.8844 -2.991570 1.948699 
1 1 1  -20   10   12 o   20.154   0.6067  418.658   22.796  375.362   39.163  440.846   28.035   19.332   1.0129   20.976   0.6683 -1.644436 1.213486 
1 1 1  -20   10   13 o   12.428   0.5140  154.598   12.767  149.118   17.646  160.618   18.495   12.197   0.7234   12.658   0.7305 -0.4612970 1.028081 
1 1 1  -20   10   14 o   23.847   0.4749  569.609   22.644  558.185   31.535  581.769   32.535   23.600   0.6681   24.093   0.6752 -0.4928722 0.9498658 
1 1 1  -20   10   15 o   12.057   0.5148  145.763   12.407  138.990   17.435  152.711   17.659   11.772   0.7405   12.341   0.7155 -0.5686102 1.029675 
1 1 1  -20   10   16 o   46.682   0.6202  2188.71   57.904  2186.30   81.562  2191.15   82.220   46.657   0.8741   46.708   0.8802 -0.5026627E-01 1.240422 
1 1 1  -20   10   17 o   30.869   0.4994  956.098   30.818  979.289   43.358  932.419   43.812   31.249   0.6938   30.489   0.7185 0.7601547 0.9987751 
1 1 1  -20   10   18 o   27.382   0.6026  763.863   30.785  723.259   53.625  783.822   37.597   26.808   1.0002   27.957   0.6724 -1.148386 1.205185 
1 1 1  -20   10   19 o   11.633   0.6638  144.183   13.894  116.630   24.613  157.072   16.833   10.752   1.1445   12.514   0.6726 -1.761573 1.327526 
1 1 1  -20   10   20 o   51.045   0.8013  2623.99   77.071  2638.53  133.745  2616.77   94.303   51.079   1.3092   51.011   0.9243 0.6787109E-01 1.602632 
1 1 1  -20   10   21 o   24.838   0.5753  619.862   26.842  619.288   46.815  620.144   32.763   24.811   0.9435   24.866   0.6588 -0.5541039E-01 1.150693 
1 1 1  -20   10   22 o   24.914   0.5699  622.668   26.846  627.134   46.300  620.406   32.951   24.961   0.9274   24.866   0.6626 0.9452629E-01 1.139797 
1 1 1  -20   10   23 f   18.097   0.5607  333.750   19.086  315.666   32.712  343.085   23.501   17.704   0.9239   18.491   0.6355 -0.7875557 1.121329 
1 1 1  -20   10   24 o   22.847   0.5546  515.955   24.010  551.060   41.791  498.659   29.334   23.401   0.8929   22.292   0.6579 1.108385 1.109161 
1 1 1  -20   10   25 o   19.495   0.4591  380.981   17.888  400.343   25.713  362.822   24.901   19.975   0.6436   19.015   0.6548 0.9601707 0.9181641 
1 1 1  -20   10   26 o   18.654   0.4623  349.244   17.244  359.304   24.740  339.739   24.047   18.915   0.6540   18.393   0.6537 0.5221844 0.9246638 
1 1 1  -20   10   27 o   22.833   0.4658  523.550   21.264  543.818   30.304  503.893   29.844   23.269   0.6512   22.397   0.6663 0.8727417 0.9316103 
1 1 1  -20   10   28 o   13.508   0.4916  183.394   13.243  183.825   19.484  183.024   18.054   13.520   0.7205   13.496   0.6689 0.2428818E-01 0.9831308 
1 1 1  -20   10   29 o   24.506   0.4724  603.423   23.148  621.974   32.961  585.368   32.517   24.879   0.6624   24.134   0.6737 0.7452297 0.9447993 
1 1 1  -20   10   30 o   9.6154   0.7773   84.807   13.317  114.100   27.061   75.447   15.297   10.583   1.2785   8.6475   0.8845 1.935917 1.554627 
1 1 1  -20   10   31 o   27.828   0.5979  762.216   31.307  835.873   55.569  727.965   37.893   28.753   0.9663   26.902   0.7043 1.851065 1.195726 
1 1 1  -20   10   32 o   19.912   0.5886  386.065   21.660  436.761   40.040  365.092   25.753   20.774   0.9637   19.051   0.6759 1.722916 1.177115 
1 1 1  -20   10   33 o   15.170   0.6100  227.128   17.162  246.635   31.245  218.700   20.537   15.600   1.0015   14.740   0.6966 0.8592224 1.219934 
1 1 1  -20   10   34 o   28.546   0.5990  819.215   32.423  809.637   39.847  837.979   55.774   28.348   0.7028   28.743   0.9702 -0.3952732 1.198016 
1 1 1  -20   10   35 o   20.291   0.5806  424.866   22.303  445.450   27.818  387.820   37.319   21.032   0.6613   19.551   0.9544 1.481295 1.161152 
1 1 1  -20   10   36 o   4.8864   0.9933   26.329   11.015   35.937   13.935   10.324   17.985   5.8123   1.2368   3.9604   1.5547 1.851832 1.986656 
1 1 1  -20   10   37 o   11.382   0.5394  131.057   12.279  131.265   17.397  130.850   17.334   11.391   0.7636   11.373   0.7621 0.1775169E-01 1.078839 
1 1 1  -20   10   38 o   12.088   0.5340  148.252   12.895  154.385   18.092  141.921   18.383   12.347   0.7327   11.829   0.7771 0.5181494 1.067994 
1 1 1  -20   10   39 f   13.906   0.6571  198.451   16.692  199.566   19.957  195.855   30.452   14.035   0.7110   13.777   1.1052 0.2573547 1.314111 
1 1 1  -20   10   40 o   16.167   0.6274  267.347   18.622  266.920   22.307  268.328   33.823   16.221   0.6876   16.113   1.0496 0.1085815 1.254725 
1 1 1  -20   10   41 o   10.014   0.8257  112.590   14.231  122.570   16.874   87.999   26.489   10.964   0.7695   9.0647   1.4611 1.899028 1.651342 
1 1 1  -20   10   42 o   9.7797   0.7380   99.863   14.149   97.929   22.165  101.193   18.382   9.6593   1.1473   9.9000   0.9284 -0.2407513 1.475904 
1 1 1  -20   10   43 o   8.3156   0.7931   71.869   12.993   79.282   20.562   66.942   16.764   8.6398   1.1899   7.9913   1.0489 0.6485257 1.586251 
1 1 1  -20   10   44 o   4.3197   1.0007   18.313   12.605   35.684   15.643 -13.8457   21.284   5.5759   1.4037   3.0635   1.4265 2.512440 2.001333 
1 1 1  -20   10   45 o   3.3515   1.0092  -5.2125   12.561 -20.0644   16.074   18.085   20.132   2.3979   1.1518   4.3051   1.6574 -1.907210 2.018383 
1 1 1  -20   10   46 o   3.7538   1.0853   10.123   12.487   7.5933   15.604   14.629   20.825   3.4240   1.4108   4.0837   1.6495 -0.6597548 2.170558 
1 1 1  -20   10   47 o   3.6044   1.0685   8.6607   12.600   9.2931   15.652   7.4966   21.237   3.4902   1.4226   3.7187   1.5948 -0.2284443 2.137071 
1 1 1  -20   11    1 o   31.453   0.5446  991.539   34.257  984.132   48.216  999.090   48.682   31.334   0.7694   31.572   0.7710 -0.2370739 1.089192 
1 1 1  -20   11    2 f   7.7594   1.0196   68.449   14.071   45.321   24.305   80.109   17.257   6.5848   1.7959   8.9341   0.9658 -2.349259 2.039124 
1 1 1  -20   11    3 o   7.5477   1.0925   61.174   14.314   52.920   27.930   64.114   16.670   7.1052   1.9199   7.9902   1.0432 -0.8849912 2.184998 
1 1 1  -20   11    4 o   20.349   0.6302  406.881   23.904  438.656   43.078  392.745   28.733   20.901   1.0305   19.797   0.7257 1.103394 1.260402 
1 1 1  -20   11    5 o   9.2495   0.8923   81.059   14.350   96.422   29.660   76.364   16.397   9.7755   1.5170   8.7236   0.9398 1.051914 1.784574 
1 1 1  -20   11    6 o   22.434   0.6191  495.555   25.992  530.843   46.425  479.443   31.370   22.994   1.0095   21.874   0.7171 1.119802 1.238248 
1 1 1  -20   11    7 o   27.582   0.6350  762.531   32.732  765.229   57.721  761.253   39.739   27.603   1.0456   27.562   0.7209 0.4032707E-01 1.270017 
1 1 1  -20   11    8 o   27.751   0.6272  772.431   32.724  773.011   57.007  772.146   39.964   27.744   1.0274   27.758   0.7199 -0.1466179E-01 1.254471 
1 1 1  -20   11    9 o   17.841   0.6011  318.414   20.152  321.707   35.224  316.811   24.570   17.900   0.9839   17.782   0.6909 0.1186447 1.202235 
1 1 1  -20   11   10 o   15.847   0.6040  248.050   18.121  263.764   31.573  240.330   22.129   16.208   0.9740   15.486   0.7145 0.7221546 1.207972 
1 1 1  -20   11   11 o   6.6089   0.9857   48.064   12.285   34.590   20.615   55.485   15.298   5.7866   1.6813   7.4311   1.0294 -1.644437 1.971371 
1 1 1  -20   11   12 f   23.854   0.5945  570.668   26.827  571.627   46.166  570.179   32.964   23.856   0.9676   23.851   0.6910 0.4343033E-02 1.189025 
1 1 1  -20   11   13 o   24.317   0.6148  612.697   27.801  539.345   47.723  650.375   34.203   23.161   1.0302   25.473   0.6714 -2.311947 1.229681 
1 1 1  -20   11   14 o   17.911   0.5867  322.119   19.950  321.700   34.048  322.338   24.619   17.892   0.9515   17.931   0.6865 -0.3886986E-01 1.173301 
1 1 1  -20   11   15 o   15.972   0.6117  264.901   18.166  231.443   31.117  282.200   22.374   15.167   1.0258   16.777   0.6668 -1.610002 1.223478 
1 1 1  -20   11   16 o   21.129   0.5691  449.690   22.665  443.629   39.128  452.751   27.804   21.007   0.9313   21.250   0.6542 -0.2430935 1.138116 
1 1 1  -20   11   17 o   5.5290   0.9354   33.656   10.296   21.953   17.399   39.962   12.772   4.7573   1.5725   6.3007   1.0135 -1.543373 1.870828 
1 1 1  -20   11   18 o   17.135   0.5655  292.348   18.224  302.266   31.974  287.577   22.178   17.336   0.9222   16.934   0.6549 0.4025745 1.131051 
1 1 1  -20   11   19 o   25.610   0.5940  669.017   28.424  629.885   49.297  688.505   34.789   25.018   0.9852   26.201   0.6639 -1.183727 1.188038 
1 1 1  -20   11   20 o   22.284   0.4551  497.874   20.281  491.583   28.446  504.378   28.924   22.141   0.6424   22.427   0.6449 -0.2860355 0.9102190 
1 1 1  -20   11   21 o   31.869   0.6431  1034.53   37.987  1056.47   46.075  987.956   67.126   32.442   0.7101   31.296   1.0724 1.145643 1.286235 
1 1 1  -20   11   22 o   17.442   0.5860  309.382   19.149  316.029   23.447  296.072   33.180   17.745   0.6607   17.140   0.9679 0.6050549 1.171912 
1 1 1  -20   11   23 f   28.140   0.4824  794.988   27.140  821.777   38.435  768.347   38.329   28.614   0.6716   27.665   0.6927 0.9490700 0.9648432 
1 1 1  -20   11   24 o   27.325   0.4784  749.568   26.140  765.752   36.864  733.200   37.073   27.623   0.6673   27.027   0.6858 0.5961895 0.9568694 
1 1 1  -20   11   25 o   31.586   0.5029  1002.95   31.751  1039.80   44.841  965.893   44.966   32.171   0.6969   31.000   0.7252 1.170332 1.005823 
1 1 1  -20   11   26 o   23.433   0.4675  551.879   21.854  602.309   31.142  502.950   30.675   24.492   0.6358   22.373   0.6855 2.118540 0.9349541 
1 1 1  -20   11   27 o   5.1229   0.8979   28.095   9.1528   24.120   13.918   31.125   12.150   4.8051   1.3772   5.4407   1.1524 -0.6356654 1.795778 
1 1 1  -20   11   28 o   24.421   0.4705  599.289   22.981  599.386   32.667  599.193   32.334   24.422   0.6688   24.420   0.6620 0.2738953E-02 0.9410625 
1 1 1  -20   11   29 o   19.540   0.4664  383.487   18.221  397.350   26.061  370.230   25.484   19.886   0.6553   19.194   0.6639 0.6918278 0.9328038 
1 1 1  -20   11   30 o   20.493   0.5830  417.032   22.207  440.201   40.025  406.728   26.692   20.870   0.9589   20.116   0.6635 0.7535477 1.166063 
1 1 1  -20   11   31 o   27.848   0.5994  768.276   31.402  824.178   55.502  741.957   38.083   28.541   0.9723   27.156   0.7012 1.385067 1.198792 
1 1 1  -20   11   32 o   6.7254   1.0343   44.539   11.978   53.352   24.946   41.898   13.656   7.0258   1.7748   6.4249   1.0627 0.6009459 2.068614 
1 1 1  -20   11   33 o   21.170   0.5644  449.358   22.757  442.854   28.083  461.799   38.837   20.977   0.6694   21.363   0.9090 -0.3865566 1.128840 
1 1 1  -20   11   34 f   5.3814   1.0403   30.653   11.344   29.724   14.606   32.065   18.008   5.2775   1.3713   5.4853   1.5648 -0.2077370 2.080637 
1 1 1  -20   11   35 o   7.8648   0.8071   59.934   11.945   42.821   15.021   89.368   19.700   6.3632   1.2248   9.3664   1.0516 -3.003198 1.614284 
1 1 1  -20   11   36 o   15.820   0.5802  253.397   17.471  253.368   21.625  253.452   29.645   15.849   0.6822   15.791   0.9387 0.5775833E-01 1.160398 
1 1 1  -20   11   37 o   8.8588   0.6281   79.819   11.125   78.748   15.511   80.954   15.966   8.7988   0.8814   8.9188   0.8951 -0.1200285 1.256214 
1 1 1  -20   11   38 o   15.947   0.4880  257.291   15.562  253.579   21.864  261.103   22.156   15.831   0.6906   16.064   0.6896 -0.2333937 0.9759285 
1 1 1  -20   11   39 o   6.9459   0.8628   52.323   11.347   57.919   14.860   44.499   17.572   7.5089   0.9895   6.3828   1.4138 1.126121 1.725631 
1 1 1  -20   11   40 o   13.042   0.7544  174.639   19.562  161.889   26.002  191.266   29.694   12.511   1.0392   13.574   1.0938 -1.063541 1.508748 
1 1 1  -20   11   41 o   18.454   0.5832  336.027   20.190  313.922   24.283  385.530   36.339   17.571   0.6910   19.338   0.9396 -1.766428 1.166315 
1 1 1  -20   11   42 o   12.405   0.6774  160.684   15.407  162.540   18.515  156.507   27.781   12.613   0.7339   12.197   1.1389 0.4166775 1.354874 
1 1 1  -20   11   43 o   14.843   0.7411  235.042   21.623  256.226   29.019  208.596   32.423   15.687   0.9249   13.998   1.1581 1.689198 1.482102 
1 1 1  -20   11   44 o   4.2966   1.1178   13.248   13.363  -0.4136   17.053   34.990   21.512   3.1817   1.3960   5.4115   1.7461 -2.229785 2.235581 
1 1 1  -20   11   45 o   5.8698   1.3174   43.520   17.363   40.479   26.894   45.694   22.736   5.6712   1.9550   6.0683   1.7664 -0.3970852 2.634828 
1 1 1  -20   11   46 f   4.2706   1.0392   20.540   10.809   24.957   15.755   16.612   14.857   4.5925   1.4953   3.9487   1.4434 0.6438084 2.078352 
1 1 1  -20   11   47 o   5.2905   1.0246   34.561   11.390   26.915   16.408   41.673   15.823   4.6811   1.5261   5.9000   1.3676 -1.218921 2.049245 
1 1 1  -20   12    1 o   39.093   0.5909  1532.72   46.200  1513.29   65.084  1552.45   65.592   38.843   0.8378   39.343   0.8336 -0.5000381 1.181843 
1 1 1  -20   12    2 o   33.302   0.6860  1126.13   42.903  1075.83   73.992  1151.60   52.658   32.712   1.1310   33.892   0.7769 -1.180367 1.372077 
1 1 1  -20   12    3 o   27.032   0.6563  740.856   33.020  712.761   58.046  754.297   40.149   26.631   1.0898   27.434   0.7317 -0.8023815 1.312679 
1 1 1  -20   12    4 o   46.162   0.7811  2134.55   68.133  2164.05  117.841  2119.74   83.505   46.362   1.2709   45.961   0.9084 0.4012222 1.562176 
1 1 1  -20   12    5 o   28.124   0.6568  812.091   34.218  744.126   59.861  845.076   41.703   27.209   1.1000   29.038   0.7181 -1.829519 1.313637 
1 1 1  -20   12    6 o   34.693   0.6780  1204.93   44.267  1218.54   77.150  1198.25   54.049   34.816   1.1080   34.570   0.7817 0.2454453 1.355988 
1 1 1  -20   12    7 o   27.230   0.6379  747.201   32.428  735.379   57.010  752.855   39.427   27.052   1.0537   27.407   0.7193 -0.3549767 1.275802 
1 1 1  -20   12    8 o   20.968   0.6082  447.259   23.858  423.474   41.351  459.128   29.210   20.532   1.0070   21.405   0.6823 -0.8731403 1.216390 
1 1 1  -20   12    9 f   9.5446   0.7391   89.766   13.330   97.002   23.394   86.287   16.221   9.8166   1.1915   9.2726   0.8747 0.5440083 1.478130 
1 1 1  -20   12   10 o   34.185   0.6458  1151.18   42.028  1244.83   72.649  1104.08   51.524   35.191   1.0322   33.179   0.7765 2.012043 1.291643 
1 1 1  -20   12   11 o   29.862   0.6385  907.280   35.632  861.806   61.937  929.776   43.563   29.273   1.0579   30.452   0.7153 -1.179680 1.277040 
1 1 1  -20   12   12 o   17.645   0.5948  313.222   19.921  310.347   33.954  314.731   24.600   17.572   0.9661   17.718   0.6942 -0.1452618 1.189686 
1 1 1  -20   12   13 o   70.329   1.0526  5073.02  138.557  4820.03  239.853  5199.73  169.744   68.834   1.7423   71.824   1.1817 -2.990128 2.105182 
1 1 1  -20   12   14 o   25.572   0.6106  669.941   29.267  617.964   50.163  696.765   36.036   24.784   1.0120   26.360   0.6835 -1.576143 1.221238 
1 1 1  -20   12   15 o   55.723   0.8764  3171.48   91.503  3027.30  158.355  3243.75  112.115   54.664   1.4484   56.781   0.9873 -2.117268 1.752892 
1 1 1  -20   12   16 o   28.942   0.6172  850.670   33.611  815.325   57.777  868.749   41.322   28.457   1.0152   29.427   0.7021 -0.9694786 1.234306 
1 1 1  -20   12   17 o   42.858   0.5862  1845.04   50.225  1772.80   70.566  1919.21   71.501   42.005   0.8400   43.710   0.8179 -1.705486 1.172392 
1 1 1  -20   12   18 o   18.439   0.4532  340.922   16.707  330.398   23.531  351.620   23.726   18.152   0.6482   18.727   0.6335 -0.5750389 0.9063082 
1 1 1  -20   12   19 o   30.549   0.4939  936.422   30.175  939.953   42.405  932.801   42.949   30.608   0.6927   30.490   0.7043 0.1183643 0.9878686 
1 1 1  -20   12   20 o   24.464   0.4621  600.736   22.602  615.015   31.756  586.078   32.175   24.761   0.6413   24.168   0.6656 0.5924416 0.9242821 
1 1 1  -20   12   21 o   5.5713   0.8604   32.496   9.3047   34.845   13.656   30.460   12.712   5.7607   1.2231   5.3819   1.2104 0.3787889 1.720745 
1 1 1  -20   12   22 o   26.783   0.4779  720.245   25.588  742.122   36.120  698.206   36.254   27.193   0.6641   26.373   0.6873 0.8202000 0.9557716 
1 1 1  -20   12   23 o   5.0526   0.9042   26.434   9.1795   32.502   13.677   21.460   12.382   5.5583   1.2595   4.5469   1.2977 1.011429 1.808395 
1 1 1  -20   12   24 o   18.250   0.4576  334.329   16.700  339.509   23.774  329.283   23.464   18.390   0.6464   18.110   0.6478 0.2792091 0.9151313 
1 1 1  -20   12   25 o   13.579   0.4898  185.246   13.295  186.594   19.150  183.991   18.472   13.626   0.7027   13.532   0.6825 0.9348202E-01 0.9795865 
1 1 1  -20   12   26 f   26.523   0.4770  707.231   25.272  750.902   35.847  664.076   35.634   27.341   0.6556   25.705   0.6931 1.636070 0.9540495 
1 1 1  -20   12   27 o   10.270   0.5621  106.626   11.491  100.730   16.795  111.815   15.756   9.9979   0.8399   10.542   0.7473 -0.5441990 1.124234 
1 1 1  -20   12   28 o   26.255   0.4758  692.855   24.981  710.307   35.390  675.525   35.267   26.586   0.6656   25.924   0.6802 0.6619339 0.9516602 
1 1 1  -20   12   29 o   23.155   0.5760  530.991   25.067  567.250   44.357  513.979   30.383   23.697   0.9359   22.612   0.6718 1.085234 1.152072 
1 1 1  -20   12   30 o   13.890   0.6288  180.972   16.113  231.065   30.539  161.649   18.967   15.108   1.0107   12.671   0.7484 2.436494 1.257660 
1 1 1  -20   12   31 o   11.251   0.7236  120.866   14.397  144.615   28.992  113.093   16.587   11.910   1.2172   10.592   0.7830 1.318038 1.447278 
1 1 1  -20   12   32 o   20.398   0.5810  411.344   22.202  444.428   39.620  396.198   26.807   20.954   0.9454   19.843   0.6755 1.110794 1.161937 
1 1 1  -20   12   33 o   13.053   0.6074  173.413   15.095  176.036   18.764  168.605   25.410   13.217   0.7099   12.889   0.9857 0.3279228 1.214734 
1 1 1  -20   12   34 o   14.552   0.5954  214.615   16.633  215.712   20.829  212.685   27.634   14.627   0.7120   14.477   0.9544 0.1500149 1.190748 
1 1 1  -20   12   35 o   21.659   0.6097  470.443   24.372  462.722   29.191  488.212   44.284   21.422   0.6813   21.896   1.0112 -0.4740829 1.219323 
1 1 1  -20   12   36 o   14.681   0.5194  217.785   15.191  216.648   20.564  219.151   22.538   14.646   0.7020   14.716   0.7657 -0.7051659E-01 1.038846 
1 1 1  -20   12   37 o   19.915   0.4830  400.091   19.214  380.599   26.422  421.968   27.991   19.402   0.6809   20.428   0.6851 -1.025888 0.9659256 
1 1 1  -20   12   38 o   4.9706   1.0568   28.423   11.642   34.756   13.591   10.978   22.557   5.6827   1.2314   4.2585   1.7179 1.424131 2.113696 
1 1 1  -20   12   39 o   5.0325   1.0875   28.658   11.821   32.886   13.901   17.616   22.466   5.4952   1.2874   4.5697   1.7530 0.9255133 2.174935 
1 1 1  -20   12   40 o   15.307   0.6203  231.098   17.678  216.322   21.124  265.635   32.295   14.582   0.7243   16.032   1.0072 -1.449611 1.240609 
1 1 1  -20   12   41 o   9.9706   0.8183  111.179   14.047  119.727   16.599   89.610   26.367   10.824   0.7668   9.1173   1.4460 1.706591 1.636685 
1 1 1  -20   12   42 o   3.9095   0.9522   14.196   10.967   26.140   12.841 -17.9916   21.080   4.8529   1.2978   2.9662   1.3936 1.886741 1.904357 
1 1 1  -20   12   43 o   3.9082   1.0474   13.127   11.333   20.087   17.162   7.7463   15.091   4.3610   1.5571   3.4553   1.4012 0.9056458 2.094720 
1 1 1  -20   12   44 o   6.3020   0.9679   49.467   12.548   21.719   19.335   69.654   16.492   4.5031   1.6466   8.1009   1.0179 -3.597828 1.935801 
1 1 1  -20   12   45 o   9.9959   0.8407  100.719   15.491  134.478   29.474   87.834   18.209   10.931   1.3482   9.0613   1.0048 1.869183 1.681471 
1 1 1  -20   12   46 o   2.3723   0.7815 -17.1213   10.063 -40.1624   15.159   1.0318   13.455   1.8639   0.9351   2.8807   1.2525 -1.016862 1.563055 
1 1 1  -20   12   47 o   6.8885   0.9205   55.798   12.239   76.173   17.778   37.446   16.873   8.3021   1.0707   5.4748   1.4977 2.827310 1.841036 
1 1 1  -20   13    1 o   18.004   0.5163  325.020   18.587  328.336   26.189  321.653   26.385   18.097   0.7236   17.911   0.7366 0.1859341 1.032502 
1 1 1  -20   13    2 o   15.203   0.6766  239.785   19.126  210.416   32.800  254.915   23.543   14.461   1.1340   15.945   0.7382 -1.483899 1.353165 
1 1 1  -20   13    3 o   63.285   0.9598  4019.00  114.892  4104.94  198.610  3975.78  140.851   63.703   1.5589   62.867   1.1202 0.8366585 1.919628 
1 1 1  -20   13    4 o   5.9697   1.1566   38.411   13.067   29.527   26.977   41.134   14.936   5.6554   1.9576   6.2840   1.2324 -0.6286106 2.313205 
1 1 1  -20   13    5 o   15.007   0.6682  224.720   18.441  229.931   33.649  222.483   22.047   15.119   1.1128   14.896   0.7400 0.2222576 1.336413 
1 1 1  -20   13    6 o   24.103   0.6292  586.893   28.167  573.153   49.893  593.320   34.125   23.877   1.0448   24.329   0.7013 -0.4519958 1.258345 
1 1 1  -20   13    7 o   14.937   0.6568  219.590   18.058  235.546   33.258  212.920   21.504   15.302   1.0867   14.572   0.7379 0.7303276 1.313534 
1 1 1  -20   13    8 o   13.474   0.6446  182.643   16.337  181.374   28.370  183.272   19.983   13.429   1.0563   13.519   0.7391 -0.8992004E-01 1.289212 
1 1 1  -20   13    9 o   25.885   0.6179  684.405   29.872  639.459   51.740  706.876   36.585   25.217   1.0259   26.553   0.6889 -1.336872 1.235756 
1 1 1  -20   13   10 o   11.559   0.6541  132.611   14.268  139.191   24.950  129.412   17.393   11.761   1.0607   11.357   0.7657 0.4037189 1.308206 
1 1 1  -20   13   11 o   22.807   0.5924  525.317   25.396  513.175   43.983  531.389   31.105   22.592   0.9734   23.022   0.6756 -0.4298286 1.184884 
1 1 1  -20   13   12 o   10.267   0.7138  108.373   13.824   98.788   23.313  113.571   17.168   9.8984   1.1776   10.636   0.8070 -0.7379198 1.427598 
1 1 1  -20   13   13 f   15.478   0.6267  251.516   17.970  210.047   30.545  273.467   22.223   14.443   1.0574   16.514   0.6729 -2.070681 1.253362 
1 1 1  -20   13   14 o   23.825   0.5993  581.367   26.735  537.830   45.946  603.654   32.873   23.117   0.9938   24.534   0.6700 -1.416555 1.198511 
1 1 1  -20   13   15 o   29.982   0.6163  899.261   34.934  916.688   60.435  890.516   42.812   30.175   1.0014   29.790   0.7186 0.3853817 1.232529 
1 1 1  -20   13   16 o   16.253   0.4718  264.835   15.333  258.802   21.427  271.167   21.952   16.064   0.6669   16.443   0.6675 -0.3792439 0.9436080 
1 1 1  -20   13   17 o   15.553   0.4657  242.445   14.482  234.425   20.223  250.888   20.748   15.289   0.6614   15.817   0.6559 -0.5281200 0.9314360 
1 1 1  -20   13   18 o   9.6476   0.5493   93.672   10.565  102.363   14.941   84.982   14.940   10.098   0.7398   9.1971   0.8122 0.9008255 1.098644 
1 1 1  -20   13   19 o   31.229   0.4992  979.405   31.169  997.468   43.751  960.791   44.414   31.524   0.6939   30.934   0.7179 0.5890484 0.9984567 
1 1 1  -20   13   20 o   14.269   0.4699  204.668   13.388  216.957   18.852  192.167   19.015   14.704   0.6410   13.835   0.6872 0.8690968 0.9397873 
1 1 1  -20   13   21 f   31.885   0.5037  1020.85   32.120  1026.16   45.266  1015.46   45.584   31.969   0.7080   31.801   0.7167 0.1686649 1.007413 
1 1 1  -20   13   22 o   7.5933   0.6578   58.171   9.9599   56.252   14.513   59.880   13.693   7.4723   0.9711   7.7143   0.8875 -0.2419529 1.315605 
1 1 1  -20   13   23 o   9.9125   0.5650   98.380   11.173  107.209   16.455   90.827   15.221   10.323   0.7970   9.5017   0.8010 0.8216963 1.129901 
1 1 1  -20   13   24 o   28.111   0.4841  794.128   27.213  805.601   38.339  782.477   38.633   28.318   0.6770   27.905   0.6922 0.4123058 0.9682156 
1 1 1  -20   13   25 o   51.553   0.6634  2683.26   68.369  2756.49   96.331  2608.92   97.050   52.271   0.9215   50.836   0.9545 1.434761 1.326737 
1 1 1  -20   13   26 o   30.018   0.4970  906.874   29.804  950.165   41.963  862.808   42.337   30.747   0.6824   29.290   0.7227 1.456478 0.9939777 
1 1 1  -20   13   27 o   47.957   0.6295  2320.34   60.368  2339.01   84.999  2301.34   85.752   48.155   0.8826   47.758   0.8978 0.3965111 1.258921 
1 1 1  -20   13   28 o   11.441   0.5386  131.421   12.304  137.590   18.043  126.059   16.823   11.690   0.7717   11.191   0.7516 0.4986343 1.077242 
1 1 1  -20   13   29 o   4.1656   1.1203   11.472   10.908   18.411   23.993   9.6643   12.247   4.8282   1.8212   3.5030   1.3052 1.325149 2.240591 
1 1 1  -20   13   30 o   8.1723   0.9610   69.060   12.650   70.440   26.900   68.669   14.334   8.0984   1.7143   8.2463   0.8691 -0.1478596 1.922006 
1 1 1  -20   13   31 o   21.297   0.5959  445.809   23.504  489.915   43.016  427.035   28.064   21.993   0.9779   20.601   0.6811 1.392632 1.191750 
1 1 1  -20   13   32 o   35.075   0.6513  1219.81   42.862  1172.98   51.814  1321.30   76.286   34.102   0.7597   36.049   1.0581 -1.946983 1.302566 
1 1 1  -20   13   33 o   19.291   0.6010  365.214   21.380  348.571   25.421  405.435   39.520   18.601   0.6833   19.981   0.9889 -1.379707 1.202054 
1 1 1  -20   13   34 o   4.5450   1.4190   21.327   14.307   21.327   14.307   0.0000   0.0000   4.5450   1.4190  ?   ?       ?      ? 
1 1 1  -20   13   35 o   22.742   0.6740  521.704   30.655  521.704   30.655   0.0000   0.0000   22.742   0.6740  ?   ?       ?      ? 
1 1 1  -20   13   36 o   16.722   0.6146  283.553   18.929  282.193   22.701  286.658   34.289   16.711   0.6792   16.733   1.0246 -0.2158546E-01 1.229277 
1 1 1  -20   13   37 o   2.8881   0.9146  -4.4920   10.473   1.4952   12.157 -21.7226   20.623   2.9004   1.2237   2.8757   1.3595 0.2466726E-01 1.829136 
1 1 1  -20   13   38 o   12.793   0.6832  170.066   15.701  172.914   18.618  163.052   29.215   13.056   0.7130   12.531   1.1657 0.5254755 1.366485 
1 1 1  -20   13   39 o   19.310   0.6053  378.520   21.623  373.519   25.981  389.791   39.004   19.187   0.6770   19.433   1.0036 -0.2463531 1.210581 
1 1 1  -20   13   40 o   13.482   0.6631  186.198   16.261  184.525   19.318  190.266   30.119   13.462   0.7175   13.501   1.1155 -0.3837585E-01 1.326280 
1 1 1  -20   13   41 o   7.0578   1.0190   60.022   12.476   66.147   14.615   43.570   23.951   8.0000   0.9134   6.1156   1.8219 1.884346 2.038033 
1 1 1  -20   13   42 o   10.349   0.7665  114.677   14.205  116.893   16.857  109.248   26.381   10.653   0.7912   10.045   1.3131 0.6080275 1.533071 
1 1 1  -20   13   43 o   6.8408   0.9915   46.338   12.119   35.987   14.167   74.579   23.400   5.6426   1.2842   8.0390   1.5109 -2.396381 1.982926 
1 1 1  -20   13   44 o   14.629   0.6350  230.317   17.725  203.313   28.695  246.979   22.540   13.798   1.0398   15.459   0.7290 -1.661876 1.269930 
1 1 1  -20   13   45 f   7.1412   1.0499   72.602   14.192   30.941   25.679   90.925   17.029   5.0351   1.8871   9.2472   0.9208 -4.212084 2.099795 
1 1 1  -20   13   46 o   4.9583   1.2193   26.802   13.569   45.529   26.044   19.825   15.897   5.7546   1.9247   4.1619   1.4972 1.592750 2.438514 
1 1 1  -20   14    1 o   26.971   0.6364  719.602   32.502  764.988   56.593  697.264   39.703   27.577   1.0261   26.364   0.7530 1.213364 1.272711 
1 1 1  -20   14    2 o   16.671   0.6370  280.972   19.983  273.848   34.514  284.565   24.508   16.498   1.0460   16.844   0.7275 -0.3459454 1.274096 
1 1 1  -20   14    3 o   10.116   0.8719  110.457   15.265   88.215   28.649  119.275   18.039   9.3318   1.5350   10.901   0.8274 -1.568963 1.743847 
1 1 1  -20   14    4 o   38.518   0.7114  1486.51   51.695  1508.22   89.704  1475.71   63.255   38.692   1.1592   38.343   0.8249 0.3494301 1.422714 
1 1 1  -20   14    5 o   26.760   0.6550  734.875   32.409  678.260   56.992  761.933   39.400   25.956   1.0978   27.564   0.7147 -1.607531 1.309989 
1 1 1  -20   14    6 o   49.069   0.7992  2402.38   74.189  2495.03  128.720  2356.29   90.784   49.716   1.2946   48.422   0.9374 1.294205 1.598325 
1 1 1  -20   14    7 o   17.281   0.6463  306.769   20.413  283.200   36.644  317.373   24.579   16.771   1.0925   17.791   0.6908 -1.019327 1.292549 
1 1 1  -20   14    8 o   21.893   0.6085  489.136   24.979  458.399   42.968  504.828   30.700   21.347   1.0064   22.438   0.6841 -1.090435 1.216910 
1 1 1  -20   14    9 o   20.275   0.6024  415.301   22.786  405.970   40.036  419.772   27.712   20.089   0.9964   20.460   0.6772 -0.3709927 1.204777 
1 1 1  -20   14   10 o   15.146   0.5947  225.656   17.136  245.598   29.701  215.706   20.980   15.628   0.9502   14.664   0.7154 0.9644566 1.189388 
1 1 1  -20   14   11 f   23.055   0.5947  540.571   25.716  514.320   44.401  553.822   31.546   22.610   0.9819   23.500   0.6712 -0.8901463 1.189385 
1 1 1  -20   14   12 o   26.265   0.6033  697.875   29.835  678.968   51.438  707.461   36.625   25.973   0.9902   26.557   0.6896 -0.5832214 1.206637 
1 1 1  -20   14   13 o   12.846   0.6403  170.846   15.334  151.766   26.259  180.718   18.889   12.272   1.0699   13.421   0.7037 -1.148640 1.280567 
1 1 1  -20   14   14 o   21.841   0.5768  477.786   23.885  483.374   41.018  474.920   29.379   21.922   0.9356   21.760   0.6751 0.1622562 1.153699 
1 1 1  -20   14   15 o   22.625   0.5777  512.352   24.755  519.727   42.633  508.601   30.407   22.732   0.9377   22.518   0.6751 0.2134857 1.155487 
1 1 1  -20   14   16 o   18.875   0.5800  361.001   20.722  348.142   35.257  367.787   25.614   18.602   0.9477   19.149   0.6688 -0.5468712 1.159916 
1 1 1  -20   14   17 o   39.168   0.5579  1540.86   43.698  1519.77   61.193  1562.81   62.421   38.895   0.7866   39.441   0.7913 -0.5457878 1.115805 
1 1 1  -20   14   18 o   24.435   0.4663  599.244   22.784  602.964   31.925  595.383   32.527   24.513   0.6512   24.357   0.6677 0.1567287 0.9326872 
1 1 1  -20   14   19 o   18.967   0.4559  360.761   17.288  347.907   24.131  374.315   24.779   18.619   0.6480   19.314   0.6415 -0.6944103 0.9118189 
1 1 1  -20   14   20 o   3.2618   0.8528   5.9964   8.0179   15.340   11.523  -2.7726   11.163   3.9503   1.2783   2.5733   1.1293 1.377050 1.705688 
1 1 1  -20   14   21 o   16.459   0.4641  271.760   15.276  277.588   21.802  266.139   21.411   16.632   0.6554   16.285   0.6574 0.3467579 0.9282849 
1 1 1  -20   14   22 o   30.115   0.4937  911.229   29.731  914.867   41.835  907.516   42.261   30.177   0.6932   30.054   0.7031 0.1234665 0.9873238 
1 1 1  -20   14   23 o   13.437   0.4957  181.482   13.313  180.775   19.141  182.146   18.530   13.411   0.7136   13.464   0.6881 -0.5319691E-01 0.9913616 
1 1 1  -20   14   24 o   30.581   0.4975  940.288   30.417  954.676   42.741  925.525   43.296   30.820   0.6934   30.342   0.7135 0.4786606 0.9949008 
1 1 1  -20   14   25 o   9.5210   0.5832   92.344   10.976   81.621   16.147  101.554   14.966   8.9950   0.8976   10.047   0.7448 -1.052038 1.166337 
1 1 1  -20   14   26 o   16.534   0.4776  274.921   15.713  311.763   22.539  240.082   21.917   17.617   0.6397   15.451   0.7092 2.165328 0.9551008 
1 1 1  -20   14   27 o   16.278   0.4764  266.145   15.502  273.625   22.333  259.191   21.536   16.498   0.6768   16.058   0.6706 0.4402599 0.9527590 
1 1 1  -20   14   28 o   29.811   0.6168  903.172   34.863  875.783   59.170  917.737   43.148   29.419   1.0057   30.203   0.7143 -0.7847519 1.233521 
1 1 1  -20   14   29 o   32.460   0.6317  1058.33   38.927  1083.96   66.829  1045.17   47.890   32.705   1.0217   32.215   0.7433 0.4901543 1.263458 
1 1 1  -20   14   30 o   6.3527   1.1114   47.134   14.100   24.583   26.195   56.333   16.730   5.2620   1.9177   7.4433   1.1239 -2.181242 2.222724 
1 1 1  -20   14   31 o   29.180   0.7179  864.089   41.891  877.179   59.767  851.448   58.734   29.397   1.0166   28.963   1.0139 0.4332657 1.435764 
1 1 1  -20   14   32 o   8.9672   0.9019   81.437   16.176   81.437   16.176   0.0000   0.0000   8.9672   0.9019  ?   ?       ?      ? 
1 1 1  -20   14   33 o   4.3786   1.4080   19.440   13.996   19.440   13.996   0.0000   0.0000   4.3786   1.4080  ?   ?       ?      ? 
1 1 1  -20   14   34 o   21.214   0.6702  453.776   28.436  453.776   28.436   0.0000   0.0000   21.214   0.6702  ?   ?       ?      ? 
1 1 1  -20   14   35 o   5.9214   1.0619   39.569   11.846   42.473   13.897   31.848   22.660   6.3405   1.1377   5.5022   1.7934 0.8383231 2.123833 
1 1 1  -20   14   36 o   11.705   0.5741  140.684   13.212  148.650   17.480  130.067   20.179   12.116   0.7214   11.295   0.8932 0.8202829 1.148171 
1 1 1  -20   14   37 o   14.245   0.5250  205.379   14.888  200.634   20.009  211.263   22.284   14.070   0.7111   14.420   0.7727 -0.3505049 1.050064 
1 1 1  -20   14   38 o   14.405   0.5255  210.709   15.061  207.765   20.236  214.365   22.549   14.303   0.7074   14.506   0.7772 -0.2024384 1.050943 
1 1 1  -20   14   39 o   14.718   0.5148  219.197   15.104  205.114   20.367  236.407   22.515   14.200   0.7172   15.236   0.7389 -1.036801 1.029690 
1 1 1  -20   14   40 o   7.8382   0.7400   64.157   11.412   64.998   14.939   62.978   17.686   7.9298   0.9419   7.7466   1.1415 0.1831346 1.479974 
1 1 1  -20   14   41 o   10.942   0.6988  121.966   14.206  117.204   17.044  132.802   25.709   10.678   0.7981   11.205   1.1472 -0.5271549 1.397500 
1 1 1  -20   14   42 o   11.575   0.7382  146.349   15.175  152.566   18.046  131.342   28.038   12.170   0.7414   10.981   1.2767 1.189054 1.476345 
1 1 1  -20   14   43 f   6.1194   1.0589   42.566   11.923   40.943   14.065   46.709   22.474   6.0580   1.2033   6.1809   1.7428 -0.1229029 2.117865 
1 1 1  -20   14   44 o   9.1921   1.0500  106.746   15.606   78.849   29.652  117.434   18.354   7.8203   1.9119   10.564   0.8687 -2.743597 2.099985 
1 1 1  -20   14   45 o   10.411   0.8426  118.282   15.753  125.473   29.748  115.479   18.570   10.396   1.4308   10.426   0.8906 -0.2995396E-01 1.685289 
1 1 1  -20   14   46 o   4.6648   1.0536   29.076   13.058  -2.6534   25.981   39.801   15.105   3.5645   1.6295   5.7650   1.3361 -2.200513 2.107270 
1 1 1  -20   15    1 o   7.3020   0.9428   53.856   12.707   58.062   22.227   51.815   15.487   7.4315   1.5458   7.1724   1.0796 0.2590909 1.885504 
1 1 1  -20   15    2 o   25.412   0.6351  655.084   30.369  630.656   52.270  667.532   37.313   25.029   1.0442   25.795   0.7233 -0.7660561 1.270207 
1 1 1  -20   15    3 o   11.666   0.7559  137.867   15.990  135.117   29.560  139.005   19.011   11.566   1.2779   11.767   0.8078 -0.2002659 1.511811 
1 1 1  -20   15    4 o   14.508   0.6576  206.916   17.662  223.985   32.264  199.612   21.106   14.913   1.0818   14.104   0.7482 0.8084688 1.315293 
1 1 1  -20   15    5 o   21.937   0.6247  486.859   25.518  474.407   44.954  492.779   30.996   21.709   1.0354   22.165   0.6992 -0.4560089 1.249346 
1 1 1  -20   15    6 o   4.7906   1.0953   23.468   11.406   12.421   23.371   26.922   13.069   4.5154   1.7724   5.0659   1.2872 -0.5504699 2.190543 
1 1 1  -20   15    7 o   14.153   0.6666  192.706   17.223  222.855   32.698  181.129   20.262   14.872   1.0993   13.434   0.7541 1.437330 1.333128 
1 1 1  -20   15    8 o   16.435   0.6144  276.335   18.901  257.078   32.558  286.123   23.212   15.980   1.0187   16.889   0.6872 -0.9092093 1.228814 
1 1 1  -20   15    9 o   25.197   0.6224  652.631   29.121  597.982   50.706  679.528   35.573   24.367   1.0405   26.028   0.6834 -1.660980 1.244832 
1 1 1  -20   15   10 o   17.026   0.5945  287.778   19.066  301.636   33.453  281.112   23.202   17.313   0.9661   16.739   0.6930 0.5740452 1.188985 
1 1 1  -20   15   11 o   21.017   0.5802  442.725   23.030  446.778   39.833  440.690   28.225   21.074   0.9451   20.961   0.6733 0.1132298 1.160392 
1 1 1  -20   15   12 o   16.776   0.6110  291.409   18.950  259.479   32.991  307.132   23.151   16.052   1.0276   17.500   0.6615 -1.447475 1.222086 
1 1 1  -20   15   13 f   18.313   0.5689  334.468   19.679  343.800   34.184  329.841   24.067   18.490   0.9244   18.135   0.6635 0.3546562 1.137888 
1 1 1  -20   15   14 o   20.229   0.5834  416.602   22.190  394.676   38.084  427.873   27.304   19.804   0.9615   20.654   0.6610 -0.8501530 1.166780 
1 1 1  -20   15   15 o   25.335   0.5897  647.103   28.190  639.177   48.584  651.126   34.612   25.196   0.9641   25.474   0.6794 -0.2778416 1.179428 
1 1 1  -20   15   16 o   12.371   0.6115  149.537   14.625  170.858   24.637  137.937   18.173   13.025   0.9458   11.717   0.7755 1.308434 1.223065 
1 1 1  -20   15   17 o   12.079   0.6550  153.869   14.702  126.447   24.699  168.915   18.296   11.188   1.1039   12.970   0.7053 -1.781949 1.309959 
1 1 1  -20   15   18 o   12.283   0.5049  150.796   12.365  135.168   16.902  168.791   18.137   11.601   0.7285   12.966   0.6994 -1.365007 1.009861 
1 1 1  -20   15   19 o   15.892   0.4596  253.606   14.593  263.172   20.487  243.754   20.792   16.198   0.6324   15.586   0.6670 0.6116953 0.9191568 
1 1 1  -20   15   20 o   29.140   0.4854  852.326   28.282  840.804   39.552  864.382   40.458   28.939   0.6834   29.341   0.6895 -0.4019184 0.9707437 
1 1 1  -20   15   21 o   14.185   0.4729  201.968   13.400  188.503   18.697  216.187   19.214   13.698   0.6825   14.672   0.6548 -0.9740829 0.9457774 
1 1 1  -20   15   22 o   17.712   0.4624  315.312   16.362  332.618   23.133  297.986   23.146   18.201   0.6355   17.223   0.6720 0.9777050 0.9248854 
1 1 1  -20   15   23 o   14.850   0.4795  221.331   14.210  243.027   20.473  201.163   19.739   15.554   0.6581   14.147   0.6976 1.406918 0.9590881 
1 1 1  -20   15   24 o   22.616   0.6011  504.130   24.787  488.500   29.308  543.399   46.454   22.049   0.6646   23.184   1.0019 -1.135208 1.202256 
1 1 1  -20   15   25 o   28.420   0.6224  805.174   32.529  790.831   38.825  838.958   59.585   28.047   0.6921   28.794   1.0347 -0.7466869 1.244850 
1 1 1  -20   15   26 o   11.140   0.5663  125.180   12.595  128.577   17.452  121.488   18.195   11.301   0.7722   10.979   0.8286 0.3215561 1.132625 
1 1 1  -20   15   27 o   17.685   0.6758  315.561   23.878  328.687   34.732  303.797   32.881   18.032   0.9631   17.338   0.9482 0.6933022 1.351559 
1 1 1  -20   15   28 o   21.397   0.6703  463.485   28.650  452.090   41.199  474.157   39.869   21.135   0.9747   21.658   0.9204 -0.5237026 1.340573 
1 1 1  -20   15   29 o   26.396   0.6964  706.531   36.624  785.783   52.234  629.891   51.366   27.870   0.9371   24.923   1.0305 2.947268 1.392882 
1 1 1  -20   15   30 o   10.921   0.8895  121.304   19.178  126.085   29.838  117.938   25.033   11.086   1.3457   10.757   1.1636 0.3299417 1.779010 
1 1 1  -20   15   31 o   10.481   0.8172  110.984   17.129  110.984   17.129   0.0000   0.0000   10.481   0.8172  ?   ?       ?      ? 
1 1 1  -20   15   32 o   3.5189   1.3557   8.7325   13.476   8.7325   13.476   0.0000   0.0000   3.5189   1.3557  ?   ?       ?      ? 
1 1 1  -20   15   33 o   13.593   0.6920  182.311   16.770  175.803   19.529  200.590   32.729   13.194   0.7401   13.991   1.1696 -0.7972546 1.384097 
1 1 1  -20   15   34 o   14.642   0.6909  219.142   17.967  219.826   21.073  217.320   34.385   14.749   0.7144   14.535   1.1829 0.2149668 1.381844 
1 1 1  -20   15   35 o   4.2210   1.0042   15.248   10.095   8.1471   12.728   27.284   16.572   3.3948   1.3148   5.0472   1.5182 -1.652388 2.008389 
1 1 1  -20   15   36 o   17.771   0.4911  318.584   17.394  306.576   23.463  333.237   25.918   17.407   0.6739   18.135   0.7146 -0.7280254 0.9822561 
1 1 1  -20   15   37 o   5.2214   0.9808   29.154   10.376   24.369   13.660   35.680   15.954   4.7433   1.3659   5.6995   1.4079 -0.9562268 1.961545 
1 1 1  -20   15   38 o   6.3255   0.9082   42.413   10.921   37.807   14.005   49.560   17.445   5.9081   1.2254   6.7430   1.3408 -0.8348751 1.816405 
1 1 1  -20   15   39 o   12.194   0.5571  151.532   13.474  148.191   17.864  155.942   20.523   12.054   0.7410   12.334   0.8320 -0.2797995 1.114140 
1 1 1  -20   15   40 o   8.9181   0.6671   81.289   11.809   72.587   15.595   92.988   18.081   8.3706   0.9315   9.4657   0.9551 -1.095110 1.334161 
1 1 1  -20   15   41 o   14.889   0.6330  224.039   17.381  213.999   20.698  248.055   32.013   14.443   0.7165   15.335   1.0438 -0.8915672 1.266060 
1 1 1  -20   15   42 o   7.0373   1.0128   59.088   12.475   62.775   14.673   49.474   23.696   7.7247   0.9497   6.3500   1.7892 1.374684 2.025645 
1 1 1  -20   15   43 o   3.3878   0.9768   7.3808   10.653   13.413   12.405  -9.5549   20.786   3.6518   1.3214   3.1238   1.4389 0.5279765 1.953576 
1 1 1  -20   15   44 o   4.5362   1.1723   23.575   13.095   19.389   26.103   24.983   15.138   4.4761   1.8323   4.5963   1.4629 -0.1201391 2.344601 
1 1 1  -20   15   45 o   7.0398   1.1172   66.076   14.339   50.031   27.594   72.011   16.783   5.9613   1.9808   8.1184   1.0337 -2.157140 2.234305 
1 1 1  -20   16    1 o   29.698   0.6591  892.345   36.730  871.983   63.811  902.434   44.918   29.413   1.0847   29.984   0.7490 -0.5709476 1.318217 
1 1 1  -20   16    2 o   25.296   0.6460  658.255   30.454  601.517   52.629  686.818   37.341   24.431   1.0771   26.162   0.7136 -1.731810 1.292066 
1 1 1  -20   16    3 o   26.005   0.6359  672.100   30.915  702.045   55.003  658.271   37.378   26.400   1.0417   25.611   0.7297 0.7889233 1.271896 
1 1 1  -20   16    4 o   24.086   0.6221  579.960   28.144  592.439   49.351  573.946   34.261   24.256   1.0173   23.916   0.7163 0.3397827 1.244166 
1 1 1  -20   16    5 o   12.105   0.7547  159.095   15.862  123.593   29.370  173.715   18.847   11.052   1.3287   13.157   0.7162 -2.105666 1.509488 
1 1 1  -20   16    6 o   12.506   0.6723  138.835   15.249  203.864   30.373  116.919   17.633   14.224   1.0677   10.789   0.8172 3.434916 1.344518 
1 1 1  -20   16    7 o   59.544   0.9259  3593.51  103.827  3564.32  179.683  3608.15  127.215   59.246   1.5164   59.841   1.0629 -0.5949478 1.851843 
1 1 1  -20   16    8 o   19.253   0.5805  364.160   21.288  398.849   36.855  346.793   26.078   19.915   0.9253   18.592   0.7013 1.322598 1.161055 
1 1 1  -20   16    9 o   24.941   0.6181  641.954   28.611  578.558   49.622  673.526   35.019   23.969   1.0351   25.913   0.6757 -1.944592 1.236146 
1 1 1  -20   16   10 o   13.868   0.6051  192.470   15.825  195.566   27.494  190.936   19.352   13.940   0.9861   13.796   0.7014 0.1442957 1.210135 
1 1 1  -20   16   11 o   8.1578   0.8716   73.462   12.124   56.887   21.964   80.726   14.541   7.3505   1.5432   8.9650   0.8110 -1.614484 1.743286 
1 1 1  -20   16   12 o   32.656   0.6447  1075.63   39.726  1063.56   68.467  1081.76   48.775   32.486   1.0538   32.826   0.7429 -0.3408089 1.289355 
1 1 1  -20   16   13 o   5.0587   0.9843   23.197   10.087   39.924   17.669   15.110   12.286   6.1488   1.4588   3.9686   1.3219 2.180223 1.968616 
1 1 1  -20   16   14 o   5.5962   0.9828   30.231   10.855   46.644   18.107   21.024   13.562   6.6561   1.4043   4.5363   1.3754 2.119807 1.965673 
1 1 1  -20   16   15 o   22.764   0.5849  525.562   25.078  507.863   43.115  534.611   30.829   22.449   0.9603   23.079   0.6679 -0.6293888 1.169731 
1 1 1  -20   16   16 o   19.411   0.5751  380.827   21.131  372.624   36.091  385.106   26.066   19.233   0.9382   19.588   0.6653 -0.3548717 1.150210 
1 1 1  -20   16   17 o   38.262   0.6907  1492.91   49.557  1421.51   85.589  1528.93   60.783   37.514   1.1408   39.010   0.7791 -1.495846 1.381413 
1 1 1  -20   16   18 o   11.034   0.6171  119.895   13.251  133.486   21.840  111.977   16.669   11.512   0.9486   10.555   0.7896 0.9565592 1.234213 
1 1 1  -20   16   19 o   7.0786   0.6617   50.439   9.3508   46.289   12.974   54.925   13.489   6.7747   0.9575   7.3824   0.9136 -0.6077542 1.323450 
1 1 1  -20   16   20 f   2.5244   0.7705  -6.2870   8.1049   5.7391   10.683 -22.5928   12.440   3.0653   1.1998   1.9835   0.9669 1.081831 1.540910 
1 1 1  -20   16   21 f   20.057   0.4640  404.530   18.539  409.432   25.197  398.744   27.373   20.194   0.6239   19.920   0.6871 0.2737560 0.9280456 
1 1 1  -20   16   22 o   15.468   0.4748  239.918   14.594  236.177   19.492  244.691   22.018   15.335   0.6355   15.601   0.7056 -0.2661657 0.9496502 
1 1 1  -20   16   23 o   15.312   0.5751  236.572   16.755  237.496   20.747  234.840   28.412   15.373   0.6748   15.252   0.9314 0.1204672 1.150170 
1 1 1  -20   16   24 o   34.151   0.6492  1198.01   41.445  1238.82   50.834  1117.11   71.577   35.094   0.7243   33.208   1.0777 1.885796 1.298449 
1 1 1  -20   16   25 o   20.763   0.5912  453.237   22.682  489.968   27.942  382.281   38.837   22.085   0.6326   19.441   0.9988 2.643568 1.182324 
1 1 1  -20   16   26 o   12.651   0.6310  163.271   15.065  166.960   18.588  156.209   25.719   12.882   0.7215   12.420   1.0354 0.4618311 1.261987 
1 1 1  -20   16   27 o   10.505   0.8503  110.520   17.714  130.048   27.143   96.032   23.379   11.300   1.2010   9.7100   1.2039 1.590120 1.700509 
1 1 1  -20   16   28 o   14.983   0.7309  225.794   21.777  262.803   32.328  195.049   29.466   16.104   1.0037   13.862   1.0628 2.241433 1.461859 
1 1 1  -20   16   29 o   8.0400   0.9972   65.071   14.394   74.100   26.692   61.369   17.091   8.3125   1.6636   7.7675   1.1002 0.5450573 1.994492 
1 1 1  -20   16   30 o   33.058   0.6340  1083.75   40.055  1183.12   68.755  1032.69   49.282   34.128   1.0073   31.988   0.7703 2.140055 1.268080 
1 1 1  -20   16   31 o   18.909   0.6163  354.344   21.241  343.823   25.123  380.719   39.778   18.473   0.6800   19.345   1.0281 -0.8727226 1.232634 
1 1 1  -20   16   32 o   16.785   0.6310  276.455   19.192  264.531   22.543  307.863   36.585   16.195   0.6960   17.375   1.0528 -1.180490 1.262065 
1 1 1  -20   16   33 o   16.633   0.6458  277.583   19.400  272.792   22.872  289.867   36.626   16.438   0.6957   16.829   1.0882 -0.3911018 1.291598 
1 1 1  -20   16   34 o   11.925   0.5613  143.753   13.355  136.773   18.133  152.025   19.743   11.613   0.7807   12.237   0.8066 -0.6246099 1.122609 
1 1 1  -20   16   35 o   6.8224   0.8352   49.860   10.799   53.574   14.048   44.493   16.886   7.2332   0.9711   6.4116   1.3591 0.8216314 1.670344 
1 1 1  -20   16   36 o   14.795   0.5125  221.493   15.098  215.162   20.306  229.321   22.579   14.567   0.6970   15.022   0.7515 -0.4548597 1.024969 
1 1 1  -20   16   37 o   9.1826   0.6420   85.899   11.718   81.080   15.569   92.194   17.797   8.8962   0.8750   9.4690   0.9397 -0.5727978 1.284066 
1 1 1  -20   16   38 o   5.0256   0.9674   25.622   10.273   15.287   13.251   41.198   16.266   3.9366   1.3714   6.1146   1.3647 -2.178010 1.934743 
1 1 1  -20   16   39 o   15.121   0.5216  235.098   15.609  246.065   20.942  221.389   23.414   15.547   0.6735   14.695   0.7967 0.8519764 1.043209 
1 1 1  -20   16   40 o   11.097   0.5881  125.200   12.945  112.438   17.028  142.674   19.925   10.444   0.8152   11.750   0.8479 -1.306370 1.176197 
1 1 1  -20   16   41 o   23.020   0.4961  543.718   22.822  517.560   31.524  572.526   33.082   22.439   0.7024   23.602   0.7008 -1.162941 0.9922528 
1 1 1  -20   16   42 o   3.7651   1.0164   13.151   10.890   18.596   12.709  -1.8914   21.126   4.1052   1.3434   3.4251   1.5258 0.6801150 2.032881 
1 1 1  -20   16   43 o   8.6811   0.9208   85.054   14.566   84.997   17.861   85.169   25.167   8.9035   1.0030   8.4587   1.5446 0.4447823 1.841659 
1 1 1  -20   16   44 o   12.939   0.7044  175.504   17.425  163.345   21.405  199.390   30.001   12.414   0.8621   13.463   1.1142 -1.048877 1.408802 
1 1 1  -20   16   45 o   3.5683   1.0912  -0.4450   12.872   24.855   25.244  -9.3353   14.964   4.5806   1.8280   2.5561   1.1922 2.024491 2.182414 
1 1 1  -20   17    1 o   24.115   0.6387  593.080   28.710  561.170   50.083  608.699   35.039   23.600   1.0611   24.630   0.7113 -1.029810 1.277417 
1 1 1  -20   17    2 o   16.746   0.6246  278.262   19.769  292.850   34.476  271.115   24.131   17.055   1.0107   16.436   0.7341 0.6189232 1.249172 
1 1 1  -20   17    3 o   10.504   0.8424  118.033   15.264   97.861   29.114  125.680   17.925   9.8212   1.4822   11.187   0.8012 -1.365722 1.684859 
1 1 1  -20   17    4 o   24.785   0.6296  617.641   29.130  617.193   51.411  617.852   35.353   24.755   1.0384   24.815   0.7123 -0.5993652E-01 1.259250 
1 1 1  -20   17    5 o   24.695   0.6164  600.810   28.539  647.465   50.852  579.359   34.481   25.361   1.0026   24.029   0.7175 1.331823 1.232870 
1 1 1  -20   17    6 o   10.740   0.7164   99.947   13.840  156.273   28.153   81.996   15.893   12.448   1.1309   9.0317   0.8799 3.415865 1.432854 
1 1 1  -20   17    7 o   22.471   0.6044  492.534   25.271  548.039   45.989  468.524   30.247   23.333   0.9855   21.609   0.6999 1.723722 1.208720 
1 1 1  -20   17    8 o   21.897   0.6107  493.275   24.828  450.553   43.197  514.352   30.341   21.149   1.0212   22.644   0.6700 -1.494596 1.221379 
1 1 1  -20   17    9 o   31.131   0.6472  984.907   37.815  945.934   65.369  1004.51   46.360   30.630   1.0671   31.632   0.7328 -1.002775 1.294475 
1 1 1  -20   17   10 o   4.6314   1.0009   18.042   9.9981   34.220   17.623   10.363   12.141   5.7006   1.5185   3.5622   1.3044 2.138360 2.001838 
1 1 1  -20   17   11 o   14.981   0.6236  231.969   17.263  209.220   30.189  243.022   21.044   14.402   1.0481   15.561   0.6762 -1.159134 1.247276 
1 1 1  -20   17   12 o   36.813   0.6816  1366.01   47.303  1364.30   81.872  1366.87   57.955   36.748   1.1140   36.877   0.7858 -0.1290512 1.363223 
1 1 1  -20   17   13 o   10.642   0.6792  119.349   13.231  100.454   23.036  128.650   16.162   9.9667   1.1557   11.318   0.7140 -1.351379 1.358433 
1 1 1  -20   17   14 o   25.263   0.5917  645.337   28.158  631.366   48.563  652.412   34.560   25.031   0.9701   25.494   0.6778 -0.4636765 1.183405 
1 1 1  -20   17   15 o   14.529   0.6210  221.070   16.787  186.885   28.413  239.403   20.807   13.613   1.0436   15.446   0.6736 -1.832284 1.242092 
1 1 1  -20   17   16 o   17.226   0.6083  307.473   19.884  267.669   32.647  330.946   25.071   16.295   1.0017   18.157   0.6904 -1.861994 1.216589 
1 1 1  -20   17   17 o   13.188   0.6274  178.151   15.890  163.818   25.844  186.863   20.149   12.740   1.0143   13.636   0.7388 -0.8962460 1.254840 
1 1 1  -20   17   18 o   21.573   0.5939  482.364   24.066  426.430   40.546  512.786   29.903   20.550   0.9865   22.595   0.6617 -2.044924 1.187871 
1 1 1  -20   17   19 o   4.1350   1.0369   12.560   11.688   25.478   16.558  -0.2729   16.503   4.9775   1.5220   3.2925   1.4088 1.684995 2.073886 
1 1 1  -20   17   20 o   23.140   0.5557  541.718   24.268  547.496   29.839  530.430   41.709   23.349   0.6390   22.932   0.9094 0.4167652 1.111462 
1 1 1  -20   17   21 o   24.791   0.5592  614.061   26.202  604.566   32.061  633.159   45.471   24.531   0.6535   25.051   0.9076 -0.5198078 1.118342 
1 1 1  -20   17   22 o   30.093   0.5948  910.752   33.665  907.047   41.101  918.305   58.683   30.040   0.6841   30.146   0.9733 -0.1066475 1.189664 
1 1 1  -20   17   23 o   7.7678   0.8549   64.773   12.023   70.236   14.949   54.769   20.230   8.3431   0.8959   7.1926   1.4562 1.150415 1.709757 
1 1 1  -20   17   24 o   26.834   0.5934  736.504   29.823  757.481   36.584  694.951   51.489   27.452   0.6663   26.216   0.9820 1.235786 1.186736 
1 1 1  -20   17   25 o   15.476   0.4940  241.060   15.254  243.294   20.932  238.529   22.277   15.556   0.6728   15.396   0.7234 0.1595497 0.9879381 
1 1 1  -20   17   26 o   5.4612   1.0870   33.403   12.582   18.843   22.146   40.344   15.290   4.7445   1.7576   6.1778   1.2796 -1.433273 2.174018 
1 1 1  -20   17   27 o   5.9586   1.1266   33.701   12.979   52.196   23.672   25.750   15.521   6.9570   1.7128   4.9603   1.4639 1.996710 2.253123 
1 1 1  -20   17   28 o   8.4125   0.9792   76.967   14.386   66.473   26.023   81.585   17.263   7.8516   1.7060   8.9734   0.9619 -1.121795 1.958480 
1 1 1  -20   17   29 f   5.7458   1.1913   32.272   13.538   43.895   25.326   27.623   16.018   6.3810   1.8663   5.1106   1.4812 1.270427 2.382630 
1 1 1  -20   17   30 o   9.7932   0.8711  101.038   14.865  104.209   17.391   92.440   28.637   10.148   0.8569   9.4388   1.5170 0.7087965 1.742282 
1 1 1  -20   17   31 o   32.236   0.6473  1047.56   38.708  1035.80   46.613  1073.69   69.478   32.034   0.7276   32.439   1.0709 -0.4048347 1.294686 
1 1 1  -20   17   32 o   4.8316   1.1256   24.732   12.206   28.925   13.949   11.033   25.213   5.1912   1.3358   4.4720   1.8120 0.7192264 2.251105 
1 1 1  -20   17   33 o   12.550   0.7355  162.946   16.197  164.727   18.912  158.047   31.369   12.754   0.7414   12.345   1.2706 0.4094944 1.471053 
1 1 1  -20   17   34 o   10.260   0.6093  107.065   12.302  106.242   16.008  108.253   19.228   10.229   0.7825   10.292   0.9341 -0.6322479E-01 1.218553 
1 1 1  -20   17   35 f   4.2142   0.9025   10.416   10.055  -7.2375   12.882   37.943   16.085   2.5349   1.1544   5.8935   1.3877 -3.358563 1.805045 
1 1 1  -20   17   36 o   7.0843   0.8367   55.687   10.951   64.077   14.151   43.161   17.292   7.9054   0.8950   6.2632   1.4139 1.642192 1.673409 
1 1 1  -20   17   37 o   6.8532   0.8769   57.596   10.948   79.354   14.225   25.972   17.149   8.8104   0.8073   4.8960   1.5569 3.914414 1.753707 
1 1 1  -20   17   38 o   4.7737   1.0052   24.992   10.164   25.017   13.007   24.953   16.286   4.7663   1.3195   4.7810   1.5169 -0.1471329E-01 2.010473 
1 1 1  -20   17   39 o   10.039   0.6125  104.012   12.073  103.552   15.650  104.687   18.972   10.042   0.7792   10.035   0.9452 0.6752968E-02 1.225012 
1 1 1  -20   17   40 o   11.354   0.5671  133.581   12.809  134.841   17.307  132.056   19.046   11.434   0.7568   11.274   0.8447 0.1606941 1.134130 
1 1 1  -20   17   41 f   3.3479   0.9319   4.7460   9.5438  -3.9206   12.244   18.164   15.235   2.5548   1.1481   4.1410   1.4683 -1.586262 1.863838 
1 1 1  -20   17   42 o   3.4780   1.0107   2.9629   10.391  -3.4629   12.137   20.607   20.111   2.5497   1.1446   4.4063   1.6661 -1.856597 2.021380 
1 1 1  -20   17   43 o   8.7947   0.9148   88.572   14.595   90.202   17.945   85.388   25.084   9.1642   0.9791   8.4252   1.5456 0.7390051 1.829594 
1 1 1  -20   17   44 o   4.8122   1.1451   29.294   12.885   30.653   15.981   26.767   21.784   4.9701   1.4899   4.6543   1.7394 0.3158345 2.290229 
1 1 1  -20   18    1 o   27.813   0.7383  776.894   41.068   0.0000   0.0000  776.894   41.068  ?   ?    27.813   0.7383      ?      ? 
1 1 1  -20   18    2 o   29.616   0.7457  880.937   44.169   0.0000   0.0000  880.937   44.169  ?   ?    29.616   0.7457      ?      ? 
1 1 1  -20   18    3 o   8.8970   0.9491   85.689   14.051   73.212   27.145   90.255   16.422   8.3215   1.6887   9.4725   0.8668 -1.150987 1.898165 
1 1 1  -20   18    4 f   26.309   0.6289  696.820   31.059  695.249   54.200  697.589   37.899   26.258   1.0320   26.359   0.7189 -0.1002636 1.257755 
1 1 1  -20   18    5 o   19.152   0.6175  360.951   21.898  390.270   39.964  348.371   26.177   19.675   1.0156   18.628   0.7026 1.046860 1.234944 
1 1 1  -20   18    6 o   16.078   0.6265  249.115   18.424  287.447   34.849  234.245   21.705   16.883   1.0321   15.274   0.7105 1.608245 1.253016 
1 1 1  -20   18    7 o   16.340   0.6057  248.036   18.291  323.419   34.662  218.945   21.533   17.916   0.9674   14.765   0.7292 3.150815 1.211432 
1 1 1  -20   18    8 o   37.041   0.6895  1372.20   48.255  1415.40   83.798  1350.77   59.024   37.427   1.1195   36.654   0.8051 0.7732544 1.378934 
1 1 1  -20   18    9 f   13.912   0.6339  201.241   16.362  176.887   28.174  213.637   20.100   13.237   1.0642   14.587   0.6889 -1.350272 1.267752 
1 1 1  -20   18   10 o   10.440   0.6732  105.665   13.221  122.030   23.728   98.298   15.921   10.993   1.0792   9.8876   0.8051 1.105431 1.346472 
1 1 1  -20   18   11 o   39.721   0.7249  1632.81   53.655  1472.05   92.314  1714.82   65.936   38.140   1.2102   41.303   0.7982 -3.163338 1.449732 
1 1 1  -20   18   12 f   16.081   0.5979  264.085   18.151  247.380   30.796  272.977   22.469   15.669   0.9827   16.492   0.6812 -0.8227720 1.195702 
1 1 1  -20   18   13 o   24.289   0.5949  597.707   27.220  579.525   46.837  606.980   33.448   23.985   0.9764   24.593   0.6800 -0.6082535 1.189872 
1 1 1  -20   18   14 o   12.211   0.6355  153.243   14.598  140.545   24.797  159.979   18.060   11.801   1.0506   12.622   0.7154 -0.8202991 1.271065 
1 1 1  -20   18   15 o   17.060   0.6562  294.751   22.264  277.400   32.659  309.816   30.432   16.581   0.9848   17.540   0.8675 -0.9596119 1.312419 
1 1 1  -20   18   16 o   10.796   0.7453  118.060   16.008  115.594   23.738  120.117   21.680   10.686   1.1107   10.906   0.9940 -0.2203236 1.490528 
1 1 1  -20   18   17 o   32.833   0.7252  1090.80   47.554  1056.13   68.338  1123.34   66.215   32.315   1.0574   33.350   0.9927 -1.034546 1.450349 
1 1 1  -20   18   18 o   19.393   0.6463  381.225   24.940  347.894   35.961  412.117   34.620   18.562   0.9687   20.224   0.8559 -1.662189 1.292643 
1 1 1  -20   18   19 o   10.120   0.7387  103.351   14.931  108.916   21.811   98.442   20.484   10.375   1.0511   9.8648   1.0382 0.5100498 1.477451 
1 1 1  -20   18   20 o   13.770   0.5636  186.892   14.735  178.621   18.002  203.685   25.650   13.332   0.6751   14.208   0.9026 -0.8768272 1.127188 
1 1 1  -20   18   21 o   28.008   0.4868  786.375   27.231  736.650   37.422  842.336   39.699   27.069   0.6912   28.947   0.6857 -1.877958 0.9736421 
1 1 1  -20   18   22 o   2.3346   0.8211 -20.0345   8.5336 -19.2876   9.2116 -24.5557   22.664   1.6339   0.8038   3.0353   1.4319 -1.401423 1.642116 
1 1 1  -20   18   23 o   22.432   0.5780  474.202   23.371  435.717   27.156  584.118   45.895   20.822   0.6521   24.041   0.9545 -3.218966 1.155984 
1 1 1  -20   18   24 o   4.3218   0.9763   18.399   10.028   26.004   13.565   9.2344   14.891   4.9616   1.3369   3.6819   1.4232 1.279725 1.952667 
1 1 1  -20   18   25 o   15.238   0.5029  233.437   15.305  228.451   20.995  239.091   22.358   15.067   0.6967   15.410   0.7255 -0.3427725 1.005846 
1 1 1  -20   18   26 o   15.252   0.6579  247.678   18.482  200.516   31.387  272.710   22.867   14.044   1.1175   16.461   0.6946 -2.417350 1.315743 
1 1 1  -20   18   27 o   15.693   0.6294  248.101   18.766  252.341   32.096  245.899   23.132   15.767   1.0179   15.619   0.7405 0.1477385 1.258729 
1 1 1  -20   18   28 o   6.0548   1.0421   44.539   13.499   12.020   24.247   59.146   16.250   4.4863   1.7912   7.6234   1.0658 -3.137046 2.084283 
1 1 1  -20   18   29 o   16.276   1.1005  270.174   35.824   0.0000   0.0000  270.174   35.824  ?   ?    16.276   1.1005      ?      ? 
1 1 1  -20   18   30 o   9.5009   0.9080   90.161   16.654   83.011   20.656  103.442   28.151   9.0062   1.1468   9.9957   1.4082 -0.9894800 1.816038 
1 1 1  -20   18   31 o   9.9307   0.8481  104.272   14.277  107.089   16.469   95.749   28.643   10.284   0.8007   9.5775   1.4953 0.7065096 1.696212 
1 1 1  -20   18   32 o   4.3207   1.1188   17.214   11.871   20.397   13.520   6.5057   24.800   4.4211   1.3792   4.2202   1.7621 0.2008882 2.237680 
1 1 1  -20   18   33 o   5.4502   0.9772   31.109   10.774   22.412   14.193   42.935   16.552   4.6007   1.4095   6.2997   1.3540 -1.698935 1.954498 
1 1 1  -20   18   34 o   10.175   0.6111  105.982   12.212  107.507   15.915  103.798   19.044   10.284   0.7737   10.065   0.9460 0.2192011 1.222156 
1 1 1  -20   18   35 f   6.7270   0.8236   46.567   10.674   36.163   13.977   61.126   16.534   5.7739   1.2469   7.6801   1.0764 -1.906246 1.647222 
1 1 1  -20   18   36 o   3.1299   0.9271   2.8223   9.5116   1.5856   12.096   4.8264   15.397   2.8806   1.2183   3.3793   1.3978 -0.4986522 1.854175 
1 1 1  -20   18   37 o   10.715   0.6004  119.387   12.598  126.494   16.555  109.608   19.420   11.132   0.7436   10.299   0.9428 0.8331347 1.200755 
1 1 1  -20   18   38 o   22.665   0.4914  524.745   22.240  532.584   30.750  516.147   32.205   22.858   0.6727   22.473   0.7165 0.3842297 0.9827865 
1 1 1  -20   18   39 o   6.6900   0.8189   47.372   10.619   40.361   13.854   57.359   16.535   6.0468   1.1880   7.3331   1.1274 -1.286268 1.637771 
1 1 1  -20   18   40 o   3.8048   0.9799   13.853   9.6016   10.721   12.580   18.223   14.860   3.4714   1.3165   4.1382   1.4517 -0.6667902 1.959751 
1 1 1  -20   18   41 o   2.7475   0.8308  -3.1038   9.2263   9.1509   11.954 -21.1583   14.510   3.2966   1.2749   2.1984   1.0654 1.098136 1.661506 
1 1 1  -20   18   42 o   7.1206   0.9967   54.524   13.110   42.896   15.903   79.190   23.162   6.0552   1.3478   8.1859   1.4687 -2.130678 1.993407 
1 1 1  -20   18   43 o   5.4563   1.0842   39.665   12.770   46.552   15.483   25.014   22.582   6.3211   1.2688   4.5915   1.7584 1.729521 2.168376 
1 1 1  -20   19    1 o   4.3645   1.3806   19.075   13.499   0.0000   0.0000   19.075   13.499  ?   ?    4.3645   1.3806      ?      ? 
1 1 1  -20   19    2 o   2.9957   1.2610   1.1503   12.861   0.0000   0.0000   1.1503   12.861  ?   ?    2.9957   1.2610      ?      ? 
1 1 1  -20   19    3 o   38.312   0.8185  1475.84   62.714   0.0000   0.0000  1475.84   62.714  ?   ?    38.312   0.8185      ?      ? 
1 1 1  -20   19    4 o   11.297   0.7979  128.288   18.028   0.0000   0.0000  128.288   18.028  ?   ?    11.297   0.7979      ?      ? 
1 1 1  -20   19    5 o   17.475   0.6912  306.570   24.158   0.0000   0.0000  306.570   24.158  ?   ?    17.475   0.6912      ?      ? 
1 1 1  -20   19    6 o   21.115   0.6913  447.560   29.194   0.0000   0.0000  447.560   29.194  ?   ?    21.115   0.6913      ?      ? 
1 1 1  -20   19    7 f   23.639   0.6991  560.964   33.051   0.0000   0.0000  560.964   33.051  ?   ?    23.639   0.6991      ?      ? 
1 1 1  -20   19    8 o   3.8580   1.0608   10.046   11.127   5.2689   20.707   11.985   13.193   3.9497   1.6261   3.7663   1.3627 0.1833351 2.121587 
1 1 1  -20   19    9 o   32.413   0.6622  1069.90   40.069  1023.12   69.883  1092.82   48.907   31.838   1.0975   32.988   0.7413 -1.149666 1.324389 
1 1 1  -20   19   10 o   24.987   0.6805  630.281   33.843  614.653   50.049  643.446   45.937   24.691   1.0135   25.283   0.9084 -0.5918770 1.361032 
1 1 1  -20   19   11 o   28.490   0.6965  820.473   39.556  785.774   57.566  851.510   54.444   27.906   1.0314   29.073   0.9363 -1.166679 1.393046 
1 1 1  -20   19   12 o   10.646   0.7224  113.322   15.287  132.370   22.803   97.775   20.601   11.453   0.9955   9.8386   1.0470 1.614487 1.444701 
1 1 1  -20   19   13 o   17.369   0.6488  304.564   22.431  300.237   33.253  308.177   30.386   17.248   0.9639   17.490   0.8687 -0.2415142 1.297590 
1 1 1  -20   19   14 o   19.852   0.6472  398.528   25.611  379.862   37.186  415.371   35.324   19.400   0.9584   20.303   0.8699 -0.9029636 1.294319 
1 1 1  -20   19   15 o   16.290   0.6495  266.973   21.079  275.126   31.408  260.291   28.434   16.511   0.9511   16.070   0.8847 0.4414063 1.299004 
1 1 1  -20   19   16 o   21.485   0.6438  464.928   27.642  483.827   40.042  447.723   38.207   21.901   0.9142   21.069   0.9067 0.8314953 1.287561 
1 1 1  -20   19   17 o   24.962   0.5937  630.435   27.942  619.926   48.153  635.770   34.310   24.773   0.9719   25.152   0.6821 -0.3788853 1.187353 
1 1 1  -20   19   18 o   15.898   0.6048  258.300   18.493  241.314   30.111  268.586   23.432   15.454   0.9742   16.343   0.7169 -0.8885126 1.209552 
1 1 1  -20   19   19 o   10.479   0.6820  105.294   13.921  140.464   22.985   84.919   17.495   11.790   0.9748   9.1689   0.9540 2.620801 1.363964 
1 1 1  -20   19   20 o   26.614   0.6037  723.008   30.425  685.816   51.479  742.973   37.717   26.045   0.9883   27.184   0.6937 -1.139053 1.207483 
1 1 1  -20   19   21 o   33.716   0.5206  1141.73   35.071  1075.80   48.492  1214.04   50.782   32.696   0.7416   34.736   0.7310 -2.040359 1.041270 
1 1 1  -20   19   22 o   12.885   0.5010  162.944   12.751  138.779   16.587  197.858   19.938   11.746   0.7061   14.024   0.7108 -2.278467 1.001912 
1 1 1  -20   19   23 o   4.6595   0.8974   24.196   8.9273   30.734   11.147   12.502   14.908   5.4138   1.0674   3.9053   1.4430 1.508481 1.794863 
1 1 1  -20   19   24 o   19.722   0.4649  388.702   18.265  364.366   24.537  418.945   27.354   19.036   0.6445   20.407   0.6702 -1.371435 0.9297971 
1 1 1  -20   19   25 o   15.757   0.6047  246.125   18.262  266.744   31.098  235.271   22.562   16.231   0.9580   15.282   0.7382 0.9492636 1.209388 
1 1 1  -20   19   26 o   4.2521   1.1401   10.054   12.796   25.318   22.974   3.1906   15.406   5.1532   1.8052   3.3510   1.3931 1.802250 2.280258 
1 1 1  -20   19   27 o   13.044   0.6902  172.723   16.798  172.584   29.632  172.788   20.391   13.005   1.1393   13.083   0.7793 -0.7746220E-01 1.380312 
1 1 1  -20   19   28 o   25.174   0.5962  630.137   28.773  679.818   48.915  603.853   35.579   25.881   0.9450   24.466   0.7271 1.415545 1.192346 
1 1 1  -20   19   29 o   22.098   0.6287  501.072   25.334  509.887   30.330  480.726   46.079   22.489   0.6743   21.707   1.0614 0.7822647 1.257493 
1 1 1  -20   19   30 o   8.0590   0.9427   57.536   13.401   46.206   15.332   94.218   27.587   6.6081   1.2045   9.5099   1.4504 -2.901814 1.885330 
1 1 1  -20   19   31 o   28.591   0.6295  827.468   33.293  819.459   40.024  845.454   59.982   28.465   0.7031   28.718   1.0443 -0.2536354 1.258921 
1 1 1  -20   19   32 o   4.1693   1.1407   10.309   11.946   6.3000   13.710   22.953   24.347   3.3495   1.3435   4.9891   1.8439 -1.639582 2.281432 
1 1 1  -20   19   33 o   25.971   0.4943  681.638   25.638  640.168   35.221  728.377   37.392   25.133   0.7007   26.810   0.6973 -1.677380 0.9885725 
1 1 1  -20   19   34 o   9.4388   0.6474   93.033   11.893   99.975   15.531   83.191   18.491   9.9042   0.7841   8.9735   1.0303 0.9307251 1.294724 
1 1 1  -20   19   35 o   20.221   0.4915  416.321   19.786  424.686   26.883  406.432   29.229   20.461   0.6569   19.982   0.7314 0.4785786 0.9830910 
1 1 1  -20   19   36 o   4.4701   0.9860   20.308   9.9782   13.153   13.205   29.829   15.233   3.7585   1.3628   5.1817   1.4253 -1.423274 1.972014 
1 1 1  -20   19   37 o   11.876   0.5626  143.713   13.275  135.850   17.616  154.049   20.196   11.515   0.7649   12.238   0.8252 -0.7230482 1.125177 
1 1 1  -20   19   38 o   7.2110   0.7812   53.579   10.722   39.785   13.816   74.468   17.002   6.0074   1.1920   8.4146   1.0102 -2.407270 1.562499 
1 1 1  -20   19   39 o   5.6826   0.9284   35.404   10.281   27.992   13.323   46.313   16.163   4.9579   1.3201   6.4073   1.3056 -1.449398 1.856720 
1 1 1  -20   19   40 o   4.0593   0.9874   17.288   9.5728   14.372   12.372   21.638   15.111   3.7320   1.3231   4.3866   1.4661 -0.6545827 1.974895 
1 1 1  -20   19   41 f   8.3754   0.6886   73.778   11.431   65.355   15.000   85.446   17.656   7.8234   0.9587   8.9273   0.9888 -1.103931 1.377272 
1 1 1  -20   19   42 o   8.0627   0.8149   75.297   12.066   96.710   16.603   51.333   17.564   9.5414   0.8701   6.5840   1.3781 2.957430 1.629777 
1 1 1  -20   20    1 o   15.006   0.8928  229.826   26.382  237.689   34.769  219.155   40.502   15.331   1.1340   14.682   1.3793 0.6490974 1.785622 
1 1 1  -20   20    2 o   25.426   0.6479  653.106   30.903  645.572   53.874  656.801   37.726   25.285   1.0653   25.568   0.7378 -0.2835140 1.295853 
1 1 1  -20   20    3 o   7.8028   0.9998   62.432   14.096   64.697   25.443   61.429   16.932   7.8072   1.6793   7.7984   1.0856 0.8813858E-02 1.999649 
1 1 1  -20   20    4 o   14.533   0.7009  224.379   18.358  185.333   32.633  242.458   22.205   13.529   1.2060   15.537   0.7146 -2.007564 1.401810 
1 1 1  -20   20    5 o   23.599   0.9239  561.064   43.608   0.0000   0.0000  561.064   43.608  ?   ?    23.599   0.9239      ?      ? 
1 1 1  -20   20    6 o   26.132   0.9416  688.300   49.211   0.0000   0.0000  688.300   49.211  ?   ?    26.132   0.9416      ?      ? 
1 1 1  -20   20    7 o   13.866   0.9346  193.817   25.919   0.0000   0.0000  193.817   25.919  ?   ?    13.866   0.9346      ?      ? 
1 1 1  -20   20    8 o   6.7387   1.2940   47.625   16.806   0.0000   0.0000   47.625   16.806  ?   ?    6.7387   1.2940      ?      ? 
1 1 1  -20   20    9 o   6.4854   1.3999   44.461   17.625   0.0000   0.0000   44.461   17.625  ?   ?    6.4854   1.3999      ?      ? 
1 1 1  -20   20   10 o   14.751   0.9081  219.400   26.792   0.0000   0.0000  219.400   26.792  ?   ?    14.751   0.9081      ?      ? 
1 1 1  -20   20   11 o   14.882   0.8845  223.237   26.326   0.0000   0.0000  223.237   26.326  ?   ?    14.882   0.8845      ?      ? 
1 1 1  -20   20   12 o   16.783   0.8875  283.922   29.790   0.0000   0.0000  283.922   29.790  ?   ?    16.783   0.8875      ?      ? 
1 1 1  -20   20   13 o   9.8155   0.7694   97.685   13.641   97.154   25.454   97.898   16.157   9.7710   1.3025   9.8601   0.8193 -0.8909702E-01 1.538794 
1 1 1  -20   20   14 o   13.362   0.6617  167.082   16.183  213.382   31.125  149.927   18.946   14.519   1.0719   12.205   0.7761 2.313663 1.323355 
1 1 1  -20   20   15 o   16.983   0.6426  292.206   19.642  288.249   36.810  293.781   23.225   16.869   1.0910   17.097   0.6792 -0.2280712 1.285187 
1 1 1  -20   20   16 o   5.7553   1.1347   27.478   12.034   53.868   25.480   19.900   13.653   7.0810   1.7963   4.4295   1.3867 2.651501 2.269303 
1 1 1  -20   20   17 o   13.638   0.6150  192.389   15.810  172.276   26.543  203.449   19.683   13.051   1.0169   14.226   0.6918 -1.175194 1.229941 
1 1 1  -20   20   18 o   11.815   0.6668  149.747   14.515  115.488   24.232  168.915   18.126   10.669   1.1357   12.961   0.6993 -2.291977 1.333665 
1 1 1  -20   20   19 o   3.5350   1.0066   6.0073   10.988   1.9223   16.660   9.1520   14.617   3.4131   1.4359   3.6568   1.4111 -0.2436714 2.013185 
1 1 1  -20   20   20 o   14.663   0.6256  223.485   17.313  195.840   28.799  239.131   21.666   13.907   1.0354   15.419   0.7025 -1.512281 1.251263 
1 1 1  -20   20   21 o   11.468   0.6453  130.762   14.529  143.593   23.264  122.558   18.603   11.913   0.9764   11.022   0.8439 0.8909063 1.290553 
1 1 1  -20   20   22 o   11.972   0.5295  146.812   12.361  157.341   16.157  131.950   19.195   12.509   0.6458   11.434   0.8394 1.075188 1.059041 
1 1 1  -20   20   23 o   25.668   0.4773  660.862   24.450  633.706   33.297  692.639   36.017   25.100   0.6633   26.236   0.6864 -1.135752 0.9545159 
1 1 1  -20   20   24 o   17.880   0.4704  320.942   16.708  315.497   22.286  327.930   25.248   17.713   0.6291   18.046   0.6995 -0.3337574 0.9407982 
1 1 1  -20   20   25 o   23.839   0.5800  580.799   26.623  548.486   43.359  600.356   33.731   23.265   0.9319   24.413   0.6909 -1.147892 1.160014 
1 1 1  -20   20   26 o   15.227   0.6269  234.533   18.196  235.525   30.813  234.002   22.547   15.223   1.0121   15.231   0.7402 -0.7701874E-02 1.253833 
1 1 1  -20   20   27 o   5.4232   1.1534   31.869   13.199   24.571   23.867   35.085   15.842   5.1279   1.8357   5.7185   1.3971 -0.5905457 2.306815 
1 1 1  -20   20   28 o   15.961   0.7770  261.009   24.717  269.484   33.933  251.427   36.078   16.255   1.0438   15.668   1.1513 0.5871916 1.554044 
1 1 1  -20   20   29 o   21.063   0.6197  442.752   23.861  431.500   28.313  470.330   44.326   20.673   0.6848   21.453   1.0331 -0.7800846 1.239412 
1 1 1  -20   20   30 o   13.872   0.6703  193.384   16.752  189.420   19.708  203.705   31.802   13.680   0.7203   14.064   1.1306 -0.3835564 1.340594 
1 1 1  -20   20   31 o   12.962   0.6832  167.118   15.813  161.411   18.444  182.952   30.723   12.620   0.7308   13.304   1.1547 -0.6837769 1.366484 
1 1 1  -20   20   32 o   8.7495   0.6992   80.891   11.844   92.010   15.698   66.197   18.046   9.5027   0.8260   7.9962   1.1284 1.506518 1.398425 
1 1 1  -20   20   33 o   4.3961   0.9217   15.457   9.8642   0.9567   12.648   37.975   15.761   2.9073   1.2383   5.8848   1.3655 -2.977465 1.843373 
1 1 1  -20   20   34 o   4.3501   0.9838   20.376   9.8718   24.685   12.479   13.169   16.138   4.7565   1.2825   3.9438   1.4922 0.8126194 1.967584 
1 1 1  -20   20   35 f   4.3446   0.7947   8.5766   9.5532 -15.2365   12.188   46.516   15.384   2.1369   1.0201   6.5523   1.2188 -4.415425 1.589373 
1 1 1  -20   20   36 o   7.2367   0.7868   53.729   10.752   37.411   13.957   77.551   16.863   5.8375   1.2340   8.6359   0.9763 -2.798459 1.573540 
1 1 1  -20   20   37 o   12.986   0.5406  174.632   13.886  182.334   18.592  164.915   20.882   13.343   0.6967   12.629   0.8268 0.7139139 1.081156 
1 1 1  -20   20   38 o   3.5201   0.9195   5.7746   9.4647  -6.0087   12.171   23.802   15.054   2.4554   1.1197   4.5848   1.4588 -2.129364 1.838940 
1 1 1  -20   20   39 o   5.7327   0.9242   37.103   10.218   35.250   13.233   39.839   16.080   5.5963   1.2170   5.8691   1.3911 -0.2727952 1.848303 
1 1 1  -20   20   40 o   4.7457   0.9832   25.221   9.9155   19.078   12.804   34.425   15.672   4.1088   1.3485   5.3827   1.4311 -1.273828 1.966377 
1 1 1  -20   20   41 o   3.4039   0.9751   8.5011   10.366   5.2000   14.225   12.238   15.135   3.1642   1.3288   3.6436   1.4275 -0.4793611 1.950219 
1 1 1  -20   20   42 o   4.6741   1.0083   26.540   10.640   18.500   15.047   34.577   15.046   4.0238   1.4554   5.3244   1.3959 -1.300592 2.016601 
1 1 1  -20   21    1 o   18.087   0.7147  327.718   25.617  350.780   39.475  310.940   33.670   18.623   1.0598   17.552   0.9592 1.071495 1.429436 
1 1 1  -20   21    2 o   10.002   0.8697   96.842   16.982  127.187   27.836   78.852   21.433   11.190   1.2438   8.8141   1.2158 2.376250 1.739317 
1 1 1  -20   21    3 o   16.335   0.7134  269.364   23.018  270.988   35.491  268.185   30.241   16.365   1.0844   16.305   0.9273 0.5903244E-01 1.426821 
1 1 1  -20   21    4 o   9.7740   0.8858   90.950   16.752  130.282   27.865   68.689   20.963   11.328   1.2300   8.2204   1.2751 3.107188 1.771617 
1 1 1  -20   21    5 o   17.165   0.6917  293.301   23.560  332.521   36.174  264.408   31.048   18.144   0.9969   16.185   0.9592 1.958658 1.383372 
1 1 1  -20   21    6 o   7.4074   1.0622   56.144   14.769   66.043   24.605   50.567   18.466   7.8875   1.6142   6.9274   1.3813 0.9600935 2.124496 
1 1 1  -20   21    7 o   22.200   0.6826  497.918   30.048  494.649   45.486  500.449   40.026   22.121   1.0281   22.279   0.8983 -0.1575317 1.365243 
1 1 1  -20   21    8 o   7.3070   1.0108   61.973   12.377   43.006   24.432   68.520   14.355   6.3684   1.8246   8.2456   0.8705 -1.877186 2.021604 
1 1 1  -20   21    9 o   23.947   0.6205  581.410   27.673  568.651   48.765  587.470   33.610   23.716   1.0281   24.177   0.6951 -0.4608841 1.241009 
1 1 1  -20   21   10 o   22.426   0.6867  505.446   30.800   0.0000   0.0000  505.446   30.800  ?   ?    22.426   0.6867      ?      ? 
1 1 1  -20   21   11 o   13.313   0.7267  178.238   19.348   0.0000   0.0000  178.238   19.348  ?   ?    13.313   0.7267      ?      ? 
1 1 1  -20   21   12 o   9.6223   0.8399   93.300   16.163   0.0000   0.0000   93.300   16.163  ?   ?    9.6223   0.8399      ?      ? 
1 1 1  -20   21   13 o   9.5772   0.8391   92.432   16.073   0.0000   0.0000   92.432   16.073  ?   ?    9.5772   0.8391      ?      ? 
1 1 1  -20   21   14 o   5.2071   1.3051   28.690   13.565   0.0000   0.0000   28.690   13.565  ?   ?    5.2071   1.3051      ?      ? 
1 1 1  -20   21   15 o   6.1145   1.1906   39.234   14.036   0.0000   0.0000   39.234   14.036  ?   ?    6.1145   1.1906      ?      ? 
1 1 1  -20   21   16 o   3.0164   1.2528   2.3792   12.443   0.0000   0.0000   2.3792   12.443  ?   ?    3.0164   1.2528      ?      ? 
1 1 1  -20   21   17 o   12.567   0.7485  158.947   18.813   0.0000   0.0000  158.947   18.813  ?   ?    12.567   0.7485      ?      ? 
1 1 1  -20   21   18 o   16.788   0.6803  283.372   22.841   0.0000   0.0000  283.372   22.841  ?   ?    16.788   0.6803      ?      ? 
1 1 1  -20   21   19 o   14.025   0.6290  196.272   16.511  205.262   29.305  192.091   19.985   14.235   1.0294   13.815   0.7233 0.4192228 1.258064 
1 1 1  -20   21   20 o   13.166   0.6755  171.501   16.940  188.096   29.315  163.181   20.756   13.612   1.0768   12.719   0.8160 0.8931055 1.351022 
1 1 1  -20   21   21 o   19.438   0.6036  384.715   22.152  371.517   37.875  391.577   27.311   19.151   0.9889   19.726   0.6923 -0.5748024 1.207101 
1 1 1  -20   21   22 o   14.328   0.6492  202.823   17.617  222.682   30.856  193.219   21.459   14.812   1.0416   13.843   0.7751 0.9690781 1.298310 
1 1 1  -20   21   23 o   6.1751   0.8456   42.107   9.6390   47.696   12.038   32.122   16.090   6.8667   0.8766   5.4835   1.4464 1.383153 1.691240 
1 1 1  -20   21   24 o   19.762   0.5590  399.860   21.522  367.821   33.763  421.790   27.933   19.062   0.8856   20.463   0.6825 -1.401079 1.118098 
1 1 1  -20   21   25 o   11.535   0.6481  137.487   14.655  113.637   21.584  157.885   19.961   10.570   1.0210   12.500   0.7984 -1.929939 1.296118 
1 1 1  -20   21   26 o   26.293   0.5996  697.078   30.194  710.347   50.786  689.824   37.551   26.439   0.9604   26.146   0.7181 0.2926540 1.199205 
1 1 1  -20   21   27 o   3.0516   0.9690  -7.6347   12.444 -25.2851   21.840   0.8499   15.142   2.9158   1.3844   3.1874   1.3562 -0.2716343 1.938046 
1 1 1  -20   21   28 o   19.585   0.6096  374.077   22.025  351.126   26.122  430.515   40.964   18.640   0.7007   20.530   0.9977 -1.889978 1.219136 
1 1 1  -20   21   29 o   21.386   0.5957  442.680   23.461  410.682   27.731  523.252   44.005   20.152   0.6881   22.621   0.9727 -2.468842 1.191453 
1 1 1  -20   21   30 o   9.6436   0.8296   93.719   13.873   91.187   15.956  101.557   28.078   9.4634   0.8431   9.8238   1.4291 -0.3603516 1.659240 
1 1 1  -20   21   31 o   24.750   0.4951  619.673   24.480  590.425   33.645  652.576   35.685   24.133   0.6971   25.368   0.7033 -1.235268 0.9902504 
1 1 1  -20   21   32 o   9.6435   0.6186   93.248   11.783   82.931   15.271  108.432   18.526   9.0049   0.8479   10.282   0.9009 -1.277174 1.237143 
1 1 1  -20   21   33 o   11.146   0.5717  123.764   12.571  101.138   16.431  155.708   19.523   9.9428   0.8262   12.349   0.7905 -2.405917 1.143483 
1 1 1  -20   21   34 o   17.625   0.4915  314.454   17.274  288.112   23.461  345.646   25.529   16.822   0.6973   18.427   0.6927 -1.605377 0.9829064 
1 1 1  -20   21   35 o   3.2779   0.8851   5.6426   9.3256   16.660   11.989 -11.2355   14.839   3.9814   1.3048   2.5743   1.1962 1.407084 1.770172 
1 1 1  -20   21   36 f   9.4737   0.6303   92.293   11.817   86.774   15.451  100.070   18.342   9.1548   0.8439   9.7926   0.9365 -0.6377678 1.260645 
1 1 1  -20   21   37 o   5.5830   0.9239   35.513   10.012   36.412   12.979   34.192   15.731   5.7270   1.1726   5.4390   1.4279 0.2879858 1.847724 
1 1 1  -20   21   38 o   18.063   0.4978  335.554   17.940  327.283   24.401  345.285   26.467   17.837   0.6840   18.290   0.7235 -0.4536247 0.9956758 
1 1 1  -20   21   39 o   9.7525   0.6180   98.953   11.966   89.190   15.806  112.065   18.317   9.2052   0.8585   10.300   0.8892 -1.094514 1.235999 
1 1 1  -20   21   40 o   6.3065   0.8885   49.073   10.606   61.121   13.690   30.989   16.773   7.5775   0.9034   5.0355   1.5302 2.541948 1.776958 
1 1 1  -20   21   41 o   9.5116   0.6679   97.965   12.676  104.356   17.840   91.448   18.015   9.8547   0.9052   9.1686   0.9824 0.6860571 1.335853 
1 1 1  -20   22    1 o   10.593   0.8530  110.954   17.574  126.780   29.117  101.886   22.041   11.157   1.3049   10.028   1.0989 1.128662 1.706003 
1 1 1  -20   22    2 f   11.005   0.8230  117.574   17.705  151.428   28.952   97.352   22.377   12.213   1.1853   9.7977   1.1420 2.415295 1.645913 
1 1 1  -20   22    3 o   24.279   0.6394  597.031   29.126  587.881   50.692  601.540   35.587   24.102   1.0516   24.456   0.7276 -0.3539467 1.278741 
1 1 1  -20   22    4 o   10.808   0.7577  110.752   15.008  137.276   28.648  100.718   17.620   11.621   1.2326   9.9939   0.8815 1.627368 1.515348 
1 1 1  -20   22    5 o   37.736   0.7184  1463.97   50.597  1371.05   87.724  1510.29   61.938   36.745   1.1937   38.728   0.7996 -1.983753 1.436789 
1 1 1  -20   22    6 f   10.537   0.7581  110.069   14.522  118.114   27.308  106.896   17.147   10.774   1.2673   10.300   0.8324 0.4739590 1.516210 
1 1 1  -20   22    7 o   19.395   0.6097  371.802   22.058  399.772   39.652  359.268   26.544   19.887   0.9970   18.904   0.7021 0.9830456 1.219378 
1 1 1  -20   22    8 o   16.270   0.6184  258.732   18.482  287.727   34.425  246.990   21.907   16.866   1.0205   15.674   0.6988 1.192449 1.236848 
1 1 1  -20   22    9 o   9.3199   0.7987   91.375   13.127   80.880   24.651   95.529   15.508   8.8998   1.3849   9.7400   0.7961 -0.8401203 1.597420 
1 1 1  -20   22   10 o   16.400   0.6454  278.825   19.308  252.870   34.576  290.586   23.275   15.797   1.0943   17.003   0.6844 -1.205048 1.290750 
1 1 1  -20   22   11 o   13.638   0.6504  182.337   16.486  202.428   30.042  173.680   19.721   14.139   1.0624   13.138   0.7506 1.001432 1.300770 
1 1 1  -20   22   12 o   7.8725   0.8550   55.891   12.346   92.891   22.622   40.196   14.733   9.5629   1.1828   6.1821   1.2348 3.380792 1.709913 
1 1 1  -20   22   13 f   4.9739   0.9710   28.491   11.561  -1.9121   21.059   41.607   13.832   3.6366   1.5740   6.3113   1.1377 -2.674718 1.942077 
1 1 1  -20   22   14 f   33.757   0.6624  1147.90   41.963  1160.40   73.474  1141.85   51.121   33.835   1.0858   33.680   0.7589 0.1555061 1.324717 
1 1 1  -20   22   15 o   24.847   0.6300  624.424   28.717  619.796   52.195  626.432   34.389   24.735   1.0551   24.960   0.6889 -0.2241898 1.260061 
1 1 1  -20   22   16 o   18.947   0.6760  360.973   25.619   0.0000   0.0000  360.973   25.619  ?   ?    18.947   0.6760      ?      ? 
1 1 1  -20   22   17 o   12.468   0.7356  156.505   18.343   0.0000   0.0000  156.505   18.343  ?   ?    12.468   0.7356      ?      ? 
1 1 1  -20   22   18 o   6.3404   1.1712   42.159   14.304   0.0000   0.0000   42.159   14.304  ?   ?    6.3404   1.1712      ?      ? 
1 1 1  -20   22   19 o   10.314   0.8324  107.361   17.172   0.0000   0.0000  107.361   17.172  ?   ?    10.314   0.8324      ?      ? 
1 1 1  -20   22   20 o   16.077   0.6925  260.178   22.268   0.0000   0.0000  260.178   22.268  ?   ?    16.077   0.6925      ?      ? 
1 1 1  -20   22   21 o   11.259   0.8494  128.130   19.126   0.0000   0.0000  128.130   19.126  ?   ?    11.259   0.8494      ?      ? 
1 1 1  -20   22   22 o   13.879   0.7564  194.337   20.995   0.0000   0.0000  194.337   20.995  ?   ?    13.879   0.7564      ?      ? 
1 1 1  -20   22   23 o   27.036   0.7116  736.899   38.479   0.0000   0.0000  736.899   38.479  ?   ?    27.036   0.7116      ?      ? 
1 1 1  -20   22   24 o   18.358   0.5712  349.091   20.335  300.032   31.542  383.982   26.600   17.198   0.9170   19.518   0.6814 -2.319960 1.142488 
1 1 1  -20   22   25 o   14.878   0.5813  224.632   17.090  220.288   26.128  227.880   22.593   14.737   0.8865   15.019   0.7522 -0.2814741 1.162588 
1 1 1  -20   22   26 o   9.4892   0.7037   92.759   13.194   83.887   19.624  100.077   17.823   9.0539   1.0837   9.9246   0.8979 -0.8707609 1.407405 
1 1 1  -20   22   27 o   5.7333   1.1950   31.619   13.174   26.605   15.214   46.643   26.336   4.9811   1.4435   6.4855   1.9049 -1.504408 2.390074 
1 1 1  -20   22   28 f   19.716   0.6366  397.891   22.986  400.127   27.526  392.741   41.778   19.887   0.6921   19.545   1.0687 0.3410816 1.273259 
1 1 1  -20   22   29 o   8.7539   0.9536   85.090   13.562   88.746   15.665   74.145   27.103   9.3347   0.8391   8.1731   1.7128 1.161572 1.907297 
1 1 1  -20   22   30 o   3.9610   1.0945   12.165   11.709   14.890   13.453   3.6557   23.776   3.9343   1.3812   3.9877   1.6982 -0.5347276E-01 2.188961 
1 1 1  -20   22   31 o   9.1863   0.6494   87.608   11.714   92.619   15.467   80.868   17.938   9.5241   0.8120   8.8486   1.0136 0.6754742 1.298742 
1 1 1  -20   22   32 o   7.2415   0.7704   55.988   10.536   58.795   13.587   51.754   16.688   7.5637   0.8982   6.9193   1.2520 0.6443968 1.540845 
1 1 1  -20   22   33 o   11.495   0.5629  137.365   12.684  148.839   16.843  122.331   19.278   12.089   0.6966   10.900   0.8843 1.189331 1.125744 
1 1 1  -20   22   34 o   12.420   0.5413  159.251   13.286  166.992   17.764  149.424   20.015   12.792   0.6943   12.049   0.8306 0.7435656 1.082563 
1 1 1  -20   22   35 o   8.7607   0.6579   78.518   11.348   71.612   14.584   89.118   18.066   8.3021   0.8783   9.2193   0.9798 -0.9171228 1.315850 
1 1 1  -20   22   36 o   9.0796   0.6470   88.631   11.366   99.057   14.962   74.402   17.479   9.7906   0.7641   8.3685   1.0443 1.422026 1.294006 
1 1 1  -20   22   37 f   5.8705   0.9124   38.725   10.355   35.387   13.728   43.131   15.772   5.5893   1.2584   6.1517   1.3214 -0.5623817 1.824709 
1 1 1  -20   22   38 o   3.1743   0.8882   0.2152   9.2993 -12.3992   11.948   19.600   14.811   2.1609   1.0254   4.1876   1.4504 -2.026614 1.776308 
1 1 1  -20   22   39 o   5.2111   0.9000   33.173   10.018   43.946   13.093   17.963   15.559   6.3699   1.0278   4.0524   1.4778 2.317502 1.800022 
1 1 1  -20   22   40 o   6.2908   0.9191   46.763   11.348   53.100   15.641   39.719   16.491   6.8967   1.1339   5.6849   1.4468 1.211809 1.838186 
1 1 1  -20   23    1 o   28.167   0.6708  813.505   35.076  768.059   61.571  835.342   42.679   27.521   1.1186   28.813   0.7406 -1.292818 1.341583 
1 1 1  -20   23    2 o   15.043   0.6832  227.679   19.046  231.322   34.193  226.041   22.933   15.101   1.1321   14.985   0.7652 0.1154623 1.366459 
1 1 1  -20   23    3 o   10.668   0.8369  120.837   15.675  104.261   29.408  127.414   18.525   10.091   1.4571   11.245   0.8237 -1.153826 1.673811 
1 1 1  -20   23    4 o   12.781   0.6924  163.670   16.258  168.764   29.744  161.499   19.416   12.895   1.1533   12.667   0.7664 0.2283964 1.384766 
1 1 1  -20   23    5 o   30.152   0.6612  928.506   37.085  889.038   65.110  947.459   45.120   29.616   1.0992   30.688   0.7351 -1.071598 1.322405 
1 1 1  -20   23    6 o   12.770   0.7302  173.431   16.520  146.226   30.373  184.861   19.687   11.984   1.2672   13.556   0.7261 -1.571823 1.460488 
1 1 1  -20   23    7 o   6.4315   1.1085   43.925   12.838   42.812   25.415   44.306   14.875   6.3556   1.8726   6.5075   1.1866 -0.1519275 2.216917 
1 1 1  -20   23    8 o   5.9433   1.0811   32.359   11.798   51.870   23.279   25.617   13.685   6.9554   1.6901   4.9312   1.3487 2.024221 2.162292 
1 1 1  -20   23    9 o   21.093   0.6209  456.315   23.969  429.942   43.147  468.087   28.826   20.606   1.0470   21.580   0.6679 -0.9743385 1.241852 
1 1 1  -20   23   10 f   14.706   0.6435  218.707   17.158  217.477   31.834  219.210   20.369   14.647   1.0867   14.765   0.6898 -0.1177406 1.287098 
1 1 1  -20   23   11 o   17.874   0.4874  321.280   17.422  327.242   24.605  315.287   24.672   18.041   0.6819   17.706   0.6967 0.3346996 0.9748798 
1 1 1  -20   23   12 o   10.899   0.5573  119.820   12.123  111.548   17.178  128.027   17.112   10.520   0.8164   11.277   0.7587 -0.7563591 1.114554 
1 1 1  -20   23   13 o   15.797   0.4911  250.846   15.511  242.795   21.648  259.340   22.235   15.536   0.6967   16.058   0.6924 -0.5211926 0.9822159 
1 1 1  -20   23   14 f   16.270   0.4858  266.414   15.794  270.021   21.967  262.552   22.725   16.386   0.6703   16.153   0.7034 0.2328072 0.9716378 
1 1 1  -20   23   15 o   14.511   0.6722  199.155   17.451  244.702   34.676  183.706   20.195   15.517   1.1174   13.505   0.7477 2.012427 1.344447 
1 1 1  -20   23   16 o   10.415   0.8011  106.635   14.768  118.360   29.212  102.610   17.116   10.748   1.3589   10.082   0.8489 0.6668901 1.602230 
1 1 1  -20   23   17 o   19.632   0.6152  381.413   22.368  410.294   40.744  368.954   26.761   20.118   1.0126   19.146   0.6989 0.9723721 1.230394 
1 1 1  -20   23   18 o   4.4764   1.1549   17.179   11.953   15.318   25.266   17.716   13.568   4.7238   1.8461   4.2290   1.3882 0.4947329 2.309799 
1 1 1  -20   23   19 o   10.619   0.7200  113.525   14.218  117.271   25.451  111.826   17.143   10.716   1.1875   10.522   0.8146 0.1937981 1.440011 
1 1 1  -20   23   20 o   4.8886   0.9633   27.613   11.542  -4.7573   21.307   41.056   13.731   3.5247   1.5531   6.2524   1.1401 -2.727694 1.926600 
1 1 1  -20   23   21 o   12.979   0.6546  169.924   15.857  173.135   28.101  168.424   19.207   13.037   1.0777   12.921   0.7433 0.1164551 1.309171 
1 1 1  -20   23   22 o   5.3484   1.4389   30.619   15.729   0.0000   0.0000   30.619   15.729  ?   ?    5.3484   1.4389      ?      ? 
1 1 1  -20   23   23 o   20.202   0.7072  411.765   28.573   0.0000   0.0000  411.765   28.573  ?   ?    20.202   0.7072      ?      ? 
1 1 1  -20   23   24 o   11.322   0.8580  130.000   19.429   0.0000   0.0000  130.000   19.429  ?   ?    11.322   0.8580      ?      ? 
1 1 1  -20   23   25 o   19.146   0.5666  375.518   21.239  351.154   33.011  392.725   27.743   18.581   0.8883   19.712   0.7037 -1.130909 1.133276 
1 1 1  -20   23   26 o   16.517   0.5795  281.225   18.671  256.431   29.075  298.622   24.356   15.856   0.9169   17.178   0.7089 -1.322517 1.158953 
1 1 1  -20   23   27 o   27.876   0.7163  793.211   39.722  759.985   53.075  835.524   59.893   27.242   0.9741   28.510   1.0504 -1.267387 1.432571 
1 1 1  -20   23   28 o   11.599   0.8753  142.916   19.687  154.282   25.629  126.556   30.749   12.239   1.0470   10.958   1.4030 1.280337 1.750618 
1 1 1  -20   23   29 o   4.4950   1.2104   17.140   14.831   15.926   19.111   18.979   23.517   4.2983   1.6244   4.6917   1.7950 -0.3934412 2.420866 
1 1 1  -20   23   30 o   17.206   0.6035  301.173   19.983  310.088   33.301  296.156   24.980   17.351   0.9596   17.061   0.7321 0.2903080 1.206948 
1 1 1  -20   23   31 o   9.0635   0.7546   85.038   13.495   87.967   20.997   82.976   17.616   9.1694   1.1449   8.9576   0.9833 0.2117653 1.509237 
1 1 1  -20   23   32 o   13.505   0.5395  186.350   14.524  184.564   19.728  188.464   21.462   13.445   0.7336   13.564   0.7911 -0.1186705 1.078929 
1 1 1  -20   23   33 o   6.1779   0.8850   43.871   10.548   55.235   13.992   28.908   16.055   7.2871   0.9600   5.0687   1.4869 2.218426 1.769915 
1 1 1  -20   23   34 o   5.3283   0.9530   31.065   10.340   21.468   13.674   43.881   15.801   4.3995   1.3893   6.2571   1.3049 -1.857676 1.905975 
1 1 1  -20   23   35 o   6.2295   0.8555   43.439   10.164   46.238   13.125   39.244   16.065   6.6151   0.9920   5.8438   1.3941 0.7713246 1.711011 
1 1 1  -20   23   36 o   3.6451   0.9527   10.426   9.4427   3.0636   12.189   21.476   14.932   2.9156   1.2275   4.3746   1.4573 -1.459004 1.905387 
1 1 1  -20   23   37 o   5.7201   0.9158   37.130   10.096   33.901   13.064   41.918   15.908   5.4455   1.2287   5.9948   1.3583 -0.5493121 1.831578 
1 1 1  -20   23   38 o   11.231   0.5772  132.946   12.838  134.208   17.078  131.307   19.466   11.334   0.7534   11.128   0.8746 0.2057238 1.154389 
1 1 1  -20   23   39 o   8.6442   0.6750   79.025   11.503   63.538   15.136  100.205   17.700   7.6389   0.9907   9.6496   0.9171 -2.010651 1.350043 
1 1 1  -20   24    1 o   23.074   0.6877  550.454   29.755  502.034   50.736  575.838   36.735   22.235   1.1409   23.913   0.7681 -1.677795 1.375344 
1 1 1  -20   24    2 o   6.3493   1.1284   41.071   13.229   47.746   25.045   38.488   15.580   6.6705   1.8246   6.0282   1.3281 0.6423178 2.256767 
1 1 1  -20   24    3 o   24.997   0.6210  617.854   28.984  665.910   52.041  596.244   34.897   25.650   1.0144   24.345   0.7167 1.305702 1.242090 
1 1 1  -20   24    4 o   20.517   0.6302  426.340   23.644  421.257   43.164  428.519   28.261   20.390   1.0584   20.644   0.6845 -0.2533989 1.260488 
1 1 1  -20   24    5 o   3.0976   0.9764  -6.7211   10.538   1.9809   21.310  -9.5377   12.124   3.8243   1.6172   2.3709   1.0945 1.453323 1.952761 
1 1 1  -20   24    6 o   16.517   0.6515  280.686   19.667  262.649   35.407  288.734   23.650   16.091   1.1002   16.943   0.6979 -0.8520775 1.302904 
1 1 1  -20   24    7 o   33.134   0.6588  1094.34   41.058  1153.28   72.286  1066.27   49.886   33.729   1.0716   32.539   0.7665 1.189381 1.317516 
1 1 1  -20   24    8 o   9.5864   0.7842   87.843   13.721  106.738   26.292   80.771   16.085   10.229   1.2851   8.9435   0.8993 1.285920 1.568496 
1 1 1  -20   24    9 o   13.323   0.5238  178.418   13.947  187.806   20.161  169.802   19.314   13.658   0.7380   12.987   0.7436 0.6718216 1.047676 
1 1 1  -20   24   10 o   21.283   0.5694  461.741   23.308  476.250   29.465  437.484   38.098   21.760   0.6770   20.806   0.9156 0.9542732 1.138711 
1 1 1  -20   24   11 o   6.5141   0.8970   45.273   11.221   50.772   14.793   37.822   17.220   7.0753   1.0454   5.9530   1.4579 1.122376 1.793976 
1 1 1  -20   24   12 o   27.604   0.5883  767.524   31.096  763.986   38.712  773.961   52.210   27.551   0.7026   27.658   0.9439 -0.1072884 1.176621 
1 1 1  -20   24   13 o   14.464   0.5896  214.376   16.313  223.102   20.533  199.447   26.859   14.890   0.6895   14.038   0.9567 0.8521404 1.179275 
1 1 1  -20   24   14 o   9.4691   0.6749   91.198   12.349   92.515   15.639   89.016   20.125   9.5757   0.8166   9.3625   1.0747 0.2131920 1.349789 
1 1 1  -20   24   15 o   10.054   0.6702  100.641   13.131   95.169   16.592  109.814   21.483   9.7064   0.8547   10.403   1.0326 -0.6961756 1.340415 
1 1 1  -20   24   16 o   12.946   0.5319  169.006   13.773  168.815   19.472  169.196   19.483   12.939   0.7524   12.954   0.7520 -0.1467133E-01 1.063814 
1 1 1  -20   24   17 o   10.130   0.7953   95.419   14.609  127.169   28.745   84.361   16.964   11.135   1.2907   9.1243   0.9296 2.010691 1.590644 
1 1 1  -20   24   18 o   5.7982   1.1537   37.221   12.539   27.443   27.813   39.716   14.048   5.4606   1.9782   6.1358   1.1877 -0.6752381 2.307326 
1 1 1  -20   24   19 o   8.2784   0.8723   67.230   13.378   78.276   24.730   62.661   15.906   8.7061   1.4203   7.8508   1.0130 0.8553100 1.744538 
1 1 1  -20   24   20 o   13.027   0.6611  171.452   16.142  174.512   28.372  169.988   19.628   13.080   1.0846   12.975   0.7564 0.1048899 1.322284 
1 1 1  -20   24   21 o   17.622   0.6170  321.021   20.167  297.405   35.247  332.515   24.590   17.083   1.0317   18.160   0.6770 -1.077454 1.233971 
1 1 1  -20   24   22 o   13.990   0.7387  197.772   20.670   0.0000   0.0000  197.772   20.670  ?   ?    13.990   0.7387      ?      ? 
1 1 1  -20   24   23 o   22.762   0.7124  523.695   32.431   0.0000   0.0000  523.695   32.431  ?   ?    22.762   0.7124      ?      ? 
1 1 1  -20   24   24 f   15.002   0.7477  227.998   22.433   0.0000   0.0000  227.998   22.433  ?   ?    15.002   0.7477      ?      ? 
1 1 1  -20   24   25 o   15.175   0.7561  233.549   22.947   0.0000   0.0000  233.549   22.947  ?   ?    15.175   0.7561      ?      ? 
1 1 1  -20   24   26 o   7.3339   0.9880   48.118   11.981   40.014   13.421   79.921   26.586   6.1333   1.1359   8.5345   1.6168 -2.401187 1.975917 
1 1 1  -20   24   27 f   3.4334   1.0477  -3.0280   10.709  -7.1065   11.968   13.361   23.991   2.4275   1.1083   4.4394   1.7784 -2.011951 2.095483 
1 1 1  -20   24   28 o   15.120   0.7516  243.186   21.766  264.193   27.906  210.553   34.781   16.063   0.8686   14.176   1.2267 1.886827 1.503141 
1 1 1  -20   24   29 o   11.604   0.8442  138.932   19.436  123.247   25.624  160.183   29.826   10.851   1.1808   12.358   1.2067 -1.507263 1.688315 
1 1 1  -20   24   30 o   17.681   0.5979  320.816   20.409  320.586   33.498  320.952   25.737   17.616   0.9508   17.745   0.7252 -0.1290951 1.195751 
1 1 1  -20   24   31 o   3.3486   0.9822   4.5625   10.857   1.3829   15.241   7.8375   15.468   3.1606   1.3531   3.5365   1.4240 -0.3759584 1.964373 
1 1 1  -20   24   32 o   7.3950   0.8682   57.991   12.473   67.905   19.315   50.898   16.337   7.9785   1.2104   6.8114   1.2451 1.167100 1.736486 
1 1 1  -20   24   33 o   11.048   0.6892  128.660   14.895  126.767   23.502  129.931   19.256   10.920   1.0761   11.175   0.8616 -0.2549496 1.378471 
1 1 1  -20   24   34 o   9.8366   0.7240  100.662   14.001  113.581   22.387   92.362   17.944   10.310   1.0857   9.3636   0.9582 0.9460096 1.448080 
1 1 1  -20   24   35 o   13.285   0.6540  187.981   16.838  177.139   26.855  195.004   21.614   12.873   1.0431   13.697   0.7890 -0.8239708 1.307909 
1 1 1  -20   24   36 o   4.1031   1.0094   17.353   11.419   1.3521   17.463   29.307   15.093   3.2404   1.4175   4.9658   1.4374 -1.725346 2.018739 
1 1 1  -20   24   37 o   2.3861   0.8025 -17.5002   10.861 -31.6202   16.460  -6.6124   14.454   2.1412   1.0574   2.6310   1.2074 -0.4897668 1.604976 
1 1 1  -20   24   38 o   8.5049   0.6972   79.118   11.773   83.496   16.070   74.046   17.296   8.8100   0.9120   8.1998   1.0546 0.6102610 1.394304 
1 1 1  -20   25    1 o   24.588   0.8019  613.023   39.344  588.907   53.496  641.436   58.068   24.071   1.1112   25.105   1.1565 -1.033823 1.603818 
1 1 1  -20   25    2 o   19.026   0.8162  365.565   30.862  344.971   40.981  392.547   46.909   18.423   1.1122   19.628   1.1949 -1.205029 1.632431 
1 1 1  -20   25    3 o   14.452   0.7077  212.053   19.287  210.340   33.284  212.920   23.666   14.376   1.1576   14.528   0.8145 -0.1518831 1.415406 
1 1 1  -20   25    4 o   15.059   0.6925  228.608   19.624  232.711   34.228  226.599   23.952   15.127   1.1313   14.990   0.7989 0.1373243 1.384985 
1 1 1  -20   25    5 o   5.3064   1.1760   29.343   13.553   24.829   23.589   31.568   16.558   5.1633   1.8274   5.4494   1.4807 -0.2861452 2.351977 
1 1 1  -20   25    6 o   14.663   0.7059  218.748   19.357  215.231   33.873  220.454   23.587   14.541   1.1648   14.785   0.7977 -0.2448959 1.411718 
1 1 1  -20   25    7 f   4.9014   1.0608   26.959   11.707   4.0423   24.322   33.869   13.356   4.1426   1.7384   5.6602   1.2161 -1.517600 2.121562 
1 1 1  -20   25    8 o   25.521   0.5047  655.839   25.755  651.107   36.734  660.414   36.121   25.429   0.7223   25.614   0.7051 -0.1852493 1.009397 
1 1 1  -20   25    9 o   6.4198   0.9149   43.818   11.413   49.694   15.324   36.497   17.102   6.9935   1.0956   5.8460   1.4655 1.147522 1.829774 
1 1 1  -20   25   10 o   3.8472   1.0123   11.869   10.352   11.453   13.821   12.401   15.624   3.7506   1.3886   3.9438   1.4732 -0.1931841 2.024519 
1 1 1  -20   25   11 o   35.164   0.6438  1242.30   43.391  1221.66   53.938  1280.16   73.050   34.808   0.7748   35.520   1.0283 -0.7119980 1.287529 
1 1 1  -20   25   12 o   11.971   0.6074  145.316   14.137  146.911   18.052  142.785   22.732   12.072   0.7477   11.871   0.9575 0.2011938 1.214817 
1 1 1  -20   25   13 o   4.4416   1.0283   19.106   10.217   17.186   12.776   22.511   17.018   4.1465   1.3464   4.7368   1.5547 -0.5902815 2.056678 
1 1 1  -20   25   14 o   10.395   0.7079  119.982   13.291  143.947   16.803   79.931   21.722   11.952   0.7029   8.8377   1.2290 3.114477 1.415779 
1 1 1  -20   25   15 o   3.4344   0.9379   5.6556   10.206   15.952   12.981 -11.0101   16.516   4.0477   1.3588   2.8212   1.2932 1.226508 1.875860 
1 1 1  -20   25   16 o   17.231   0.5607  295.747   18.799  282.712   23.736  317.685   30.792   16.747   0.7087   17.716   0.8690 -0.9699078 1.121349 
1 1 1  -20   25   17 o   24.601   0.5885  621.710   27.369  643.079   33.945  582.009   46.268   25.264   0.6718   23.939   0.9664 1.325197 1.176951 
1 1 1  -20   25   18 o   18.324   0.4857  338.655   17.794  346.482   25.048  330.682   25.282   18.540   0.6755   18.108   0.6981 0.4325504 0.9714218 
1 1 1  -20   25   19 o   18.465   0.5965  334.561   20.718  377.157   36.994  315.096   25.008   19.259   0.9604   17.670   0.7076 1.588743 1.192966 
1 1 1  -20   25   20 o   6.9836   0.9778   47.812   12.461   66.460   22.598   39.663   14.938   7.8689   1.4905   6.0983   1.2662 1.770654 1.955688 
1 1 1  -20   25   21 o   18.202   0.6012  334.091   20.708  343.868   35.810  329.178   25.383   18.357   0.9754   18.048   0.7032 0.3094788 1.202440 
1 1 1  -20   25   22 o   11.466   0.8044  133.465   18.448   0.0000   0.0000  133.465   18.448  ?   ?    11.466   0.8044      ?      ? 
1 1 1  -20   25   23 o   28.780   0.7224  838.998   41.582   0.0000   0.0000  838.998   41.582  ?   ?    28.780   0.7224      ?      ? 
1 1 1  -20   25   24 o   12.312   0.8401  154.373   20.687   0.0000   0.0000  154.373   20.687  ?   ?    12.312   0.8401      ?      ? 
1 1 1  -20   25   25 o   11.969   1.3138  150.263   31.449   0.0000   0.0000  150.263   31.449  ?   ?    11.969   1.3138      ?      ? 
1 1 1  -20   25   26 o   5.2460   1.2838   28.714   16.208   28.335   20.982   29.274   25.524   5.1590   1.7276   5.3331   1.8994 -0.1740904 2.567564 
1 1 1  -20   25   27 o   4.2648   1.1236   13.955   10.952   11.277   12.343   23.864   23.742   3.5744   1.3143   4.9552   1.8227 -1.380851 2.247106 
1 1 1  -20   25   28 o   11.168   0.7776  133.498   14.845  137.173   17.210  122.814   29.346   11.600   0.7418   10.735   1.3668 0.8650770 1.555101 
1 1 1  -20   25   29 o   5.9799   0.9262   38.914   10.816   29.833   14.638   49.836   16.053   5.1822   1.3856   6.7777   1.2295 -1.595526 1.852438 
1 1 1  -20   25   30 o   10.362   0.5978  109.673   12.292  103.410   16.230  118.100   18.825   10.031   0.8090   10.694   0.8802 -0.6623745 1.195504 
1 1 1  -20   25   31 o   6.3929   0.8481   43.386   10.519   33.462   13.897   56.701   16.097   5.4682   1.2913   7.3177   1.0999 -1.849407 1.696268 
1 1 1  -20   25   32 o   21.847   0.4972  490.554   21.704  489.599   30.038  491.597   31.394   21.838   0.6878   21.856   0.7182 -0.1886177E-01 0.9943902 
1 1 1  -20   25   33 f   9.9326   0.6182  102.816   12.234   99.681   16.499  106.645   18.233   9.7798   0.8435   10.085   0.9039 -0.3056078 1.236363 
1 1 1  -20   25   34 o   12.455   0.5512  160.693   13.678  154.574   18.421  168.212   20.420   12.207   0.7545   12.703   0.8037 -0.4963198 1.102425 
1 1 1  -20   25   35 o   8.2744   0.8645   78.645   13.284   67.784   21.075   85.803   17.110   7.5863   1.4417   8.9625   0.9545 -1.376255 1.729082 
1 1 1  -20   25   36 o   6.0947   1.0302   44.119   12.199   49.728   19.349   40.420   15.715   6.3592   1.5381   5.8302   1.3708 0.5289960 2.060328 
1 1 1  -20   25   37 o   4.3751   1.0838   22.979   11.584   23.735   18.193   22.464   15.023   4.4278   1.6005   4.3224   1.4618 0.1054769 2.167592 
1 1 1  -20   26    1 o   14.629   0.9160  216.205   26.608  191.292   35.236  249.262   40.587   13.664   1.2894   15.594   1.3014 -1.930074 1.831970 
1 1 1  -20   26    2 o   14.806   0.8865  220.100   25.991  194.241   33.987  256.525   40.337   13.784   1.2328   15.829   1.2742 -2.044769 1.772944 
1 1 1  -20   26    3 f   6.2541   1.1564   42.792   16.798   9.1423   25.380   69.022   22.408   4.4330   1.8097   8.0752   1.4402 -3.642272 2.312877 
1 1 1  -20   26    4 o   15.755   0.7877  252.759   24.811  251.814   35.505  253.660   34.686   15.722   1.1291   15.788   1.0985 -0.6528378E-01 1.575329 
1 1 1  -20   26    5 o   17.428   0.7639  308.978   26.624  305.736   37.789  312.173   37.517   17.334   1.0900   17.521   1.0706 -0.1868229 1.527874 
1 1 1  -20   26    6 o   23.690   0.7483  570.586   35.451  569.610   49.733  571.594   50.548   23.673   1.0504   23.708   1.0661 -0.3544807E-01 1.496613 
1 1 1  -20   26    7 o   4.0523   1.1861   4.4766   16.098   13.343   22.033  -5.6755   23.577   4.4166   1.7245   3.6879   1.6289 0.7287171 2.372193 
1 1 1  -20   26    8 o   17.150   0.5887  296.212   19.550  293.142   24.679  301.384   32.035   17.053   0.7236   17.247   0.9287 -0.1938114 1.177316 
1 1 1  -20   26    9 o   19.737   0.6063  385.890   22.630  370.040   27.551  418.761   39.676   19.160   0.7190   20.314   0.9765 -1.154406 1.212660 
1 1 1  -20   26   10 o   32.891   0.6442  1094.73   40.233  1092.33   49.644  1099.32   68.675   32.905   0.7544   32.877   1.0444 0.2730179E-01 1.288352 
1 1 1  -20   26   11 o   7.8198   0.9787   65.381   13.206   66.983   15.531   61.199   25.091   8.1261   0.9556   7.5135   1.7084 0.6125598 1.957469 
1 1 1  -20   26   12 f   6.9004   0.8634   46.224   11.250   28.091   14.228   76.476   18.377   5.1334   1.3630   8.6674   1.0601 -3.534070 1.726742 
1 1 1  -20   26   13 o   12.017   0.6196  148.372   14.388  155.440   18.400  137.252   23.080   12.412   0.7412   11.622   0.9930 0.7899294 1.239120 
1 1 1  -20   26   14 o   7.8818   0.7629   61.408   11.685   55.715   14.615   71.497   19.456   7.4034   0.9870   8.3602   1.1636 -0.9568124 1.525839 
1 1 1  -20   26   15 f   14.096   0.5894  202.594   16.058  207.094   20.386  195.236   26.068   14.327   0.7114   13.866   0.9400 0.4616575 1.178880 
1 1 1  -20   26   16 o   19.833   0.5722  400.070   21.705  405.211   27.106  390.883   36.235   20.047   0.6761   19.619   0.9235 0.4273834 1.144486 
1 1 1  -20   26   17 o   11.948   0.6243  143.877   14.507  140.679   18.390  149.144   23.605   11.793   0.7797   12.103   0.9751 -0.3106222 1.248512 
1 1 1  -20   26   18 o   15.541   0.5956  249.607   17.504  260.239   21.774  230.187   29.428   16.057   0.6780   15.025   0.9793 1.031423 1.191116 
1 1 1  -20   26   19 o   16.505   0.5766  280.379   17.962  288.980   22.222  264.167   30.509   16.918   0.6568   16.093   0.9479 0.8255615 1.153212 
1 1 1  -20   26   20 o   29.997   0.5038  909.968   30.196  896.601   41.632  924.805   43.862   29.771   0.6992   30.222   0.7257 -0.4512634 1.007695 
1 1 1  -20   26   21 o   11.009   0.8227  123.248   18.115   0.0000   0.0000  123.248   18.115  ?   ?    11.009   0.8227      ?      ? 
1 1 1  -20   26   22 o   13.665   0.7541  189.508   20.610   0.0000   0.0000  189.508   20.610  ?   ?    13.665   0.7541      ?      ? 
1 1 1  -20   26   23 o   9.7738   0.8684   97.567   16.975   0.0000   0.0000   97.567   16.975  ?   ?    9.7738   0.8684      ?      ? 
1 1 1  -20   26   24 o   8.6687   0.9372   77.188   16.249   0.0000   0.0000   77.188   16.249  ?   ?    8.6687   0.9372      ?      ? 
1 1 1  -20   26   25 o   16.492   0.7967  287.723   25.764  316.721   34.498  251.150   38.743   17.524   0.9843   15.460   1.2530 2.064068 1.593344 
1 1 1  -20   26   26 o   5.4256   1.2935   32.050   16.582   31.794   22.357   32.363   24.721   5.3873   1.7826   5.4639   1.8749 -0.7659101E-01 2.587090 
1 1 1  -20   26   27 o   14.615   0.7778  223.280   22.567  223.982   30.197  222.392   33.963   14.680   1.0285   14.549   1.1672 0.1311646 1.555660 
1 1 1  -20   26   28 o   9.7785   0.7974   93.516   13.612   86.655   15.570  115.763   28.037   9.1756   0.8485   10.381   1.3503 -1.205899 1.594773 
1 1 1  -20   26   29 o   4.8488   0.9022   28.788   10.799   41.938   12.872  -2.4711   19.845   6.3295   1.0168   3.3681   1.4907 2.961360 1.804449 
1 1 1  -20   26   30 o   7.8461   0.8664   66.330   12.146   64.957   14.548   69.491   22.068   7.8825   0.9228   7.8096   1.4667 0.7291937E-01 1.732883 
1 1 1  -20   26   31 o   8.1749   0.9469   80.369   13.057   88.872   15.629   60.724   23.756   9.2390   0.8458   7.1108   1.6945 2.128170 1.893853 
1 1 1  -20   26   32 o   9.1364   0.6438   88.029   11.645   90.278   15.554   85.158   17.567   9.3045   0.8358   8.9684   0.9794 0.3360910 1.287560 
1 1 1  -20   26   33 o   5.3683   0.9414   34.166   10.147   39.422   13.521   27.390   15.354   5.9163   1.1841   4.8203   1.4638 1.095996 1.882763 
1 1 1  -20   26   34 o   3.4868   0.9618   7.8754   10.583  -4.4358   15.043   19.940   14.891   2.7811   1.2590   4.1926   1.4542 -1.411464 1.923504 
1 1 1  -20   26   35 o   10.290   0.6551  113.294   13.446  125.064   19.540  102.708   18.532   10.813   0.9035   9.7665   0.9488 1.046558 1.310166 
1 1 1  -20   27    1 o   14.277   0.7660  214.511   20.631  185.073   34.119  231.479   25.903   13.429   1.2703   15.125   0.8563 -1.695387 1.532018 
1 1 1  -20   27    2 o   13.893   0.7412  188.846   19.889  225.784   33.781  169.249   24.606   14.872   1.1358   12.915   0.9526 1.956629 1.482367 
1 1 1  -20   27    3 o   17.843   0.6608  314.749   22.231  347.207   39.341  299.522   26.945   18.465   1.0653   17.222   0.7823 1.243210 1.321677 
1 1 1  -20   27    4 o   8.6350   0.9910   79.584   15.388   73.942   26.959   82.310   18.740   8.2761   1.6860   8.9939   1.0418 -0.7177877 1.981903 
1 1 1  -20   27    5 o   9.0763   0.9300   87.543   14.456   81.968   27.374   89.700   17.023   8.7439   1.6252   9.4087   0.9047 -0.6648684 1.859982 
1 1 1  -20   27    6 o   9.5663   1.0694   96.149   18.998  143.840   28.449   57.759   25.524   11.855   1.1999   7.2779   1.7705 4.576838 2.138758 
1 1 1  -20   27    7 o   18.815   0.7139  356.966   26.864  356.966   26.864   0.0000   0.0000   18.815   0.7139  ?   ?       ?      ? 
1 1 1  -20   27    8 o   16.484   0.7271  274.136   23.973  274.136   23.973   0.0000   0.0000   16.484   0.7271  ?   ?       ?      ? 
1 1 1  -20   27    9 f   5.9953   1.2659   38.233   14.703   38.233   14.703   0.0000   0.0000   5.9953   1.2659  ?   ?       ?      ? 
1 1 1  -20   27   10 o   9.9669   0.8467  100.575   16.877  100.575   16.877   0.0000   0.0000   9.9669   0.8467  ?   ?       ?      ? 
1 1 1  -20   27   11 o   18.101   0.6886  330.388   24.930  330.388   24.930   0.0000   0.0000   18.101   0.6886  ?   ?       ?      ? 
1 1 1  -20   27   12 o   20.297   0.6836  415.474   27.751  415.474   27.751   0.0000   0.0000   20.297   0.6836  ?   ?       ?      ? 
1 1 1  -20   27   13 o   14.775   0.6997  220.310   20.678  220.310   20.678   0.0000   0.0000   14.775   0.6997  ?   ?       ?      ? 
1 1 1  -20   27   14 o   7.3392   0.9460   59.624   11.982   63.366   14.175   50.260   22.424   7.8984   0.8973   6.7800   1.6657 1.118466 1.892025 
1 1 1  -20   27   15 o   2.9023   0.9157  -4.0250   10.325   0.8550   12.131 -16.8577   19.671   2.8688   1.2170   2.9359   1.3686 -0.6705713E-01 1.831425 
1 1 1  -20   27   16 o   17.485   0.6157  319.628   19.936  336.121   24.396  286.469   34.590   18.243   0.6686   16.727   1.0340 1.515799 1.231313 
1 1 1  -20   27   17 o   17.917   0.6092  335.034   20.117  349.980   24.472  303.889   35.327   18.613   0.6574   17.220   1.0257 1.392841 1.218305 
1 1 1  -20   27   18 o   4.7028   0.9339   16.199   10.375   0.3348   12.867   45.693   17.544   2.9112   1.2447   6.4943   1.3925 -3.583064 1.867726 
1 1 1  -20   27   19 o   12.545   0.6015  156.826   14.409  149.133   17.712  171.887   24.780   12.130   0.7301   12.960   0.9560 -0.8304911 1.202909 
1 1 1  -20   27   20 o   4.5519   0.9090   22.965   10.591   37.445   13.026  -5.2764   18.192   5.9256   1.1405   3.1781   1.4158 2.747443 1.818050 
1 1 1  -20   27   21 o   5.2323   0.9497   29.783   10.037   25.502   13.980   34.335   14.418   4.8480   1.3772   5.6165   1.3079 -0.7684517 1.899333 
1 1 1  -20   27   22 o   17.608   0.7029  314.810   24.754   0.0000   0.0000  314.810   24.754  ?   ?    17.608   0.7029      ?      ? 
1 1 1  -20   27   23 o   6.8616   1.1000   48.928   15.095   0.0000   0.0000   48.928   15.095  ?   ?    6.8616   1.1000      ?      ? 
1 1 1  -20   27   24 o   5.3466   1.7062   31.537   20.582   0.0000   0.0000   31.537   20.582  ?   ?    5.3466   1.7062      ?      ? 
1 1 1  -20   27   25 o   7.9578   1.0625   70.702   16.338   88.582   23.008   52.515   23.205   9.1494   1.2573   6.7662   1.7131 2.383202 2.125006 
1 1 1  -20   27   26 o   8.8450   1.1741  101.545   19.133  136.612   24.457   46.223   30.718   11.430   1.0699   6.2603   2.0904 5.169452 2.348258 
1 1 1  -20   27   27 o   14.413   0.7919  217.526   22.742  196.126   30.735  243.419   33.807   13.630   1.1274   15.196   1.1124 -1.565356 1.583835 
1 1 1  -20   27   28 o   13.864   0.6585  195.484   17.513  219.041   29.905  183.189   21.605   14.414   1.0374   13.315   0.8113 1.098296 1.316959 
1 1 1  -20   27   29 o   7.3193   0.7615   58.621   10.590   63.502   13.972   52.030   16.236   7.7935   0.8964   6.8452   1.2312 0.9482589 1.522964 
1 1 1  -20   27   30 o   4.7487   0.9743   25.235   9.7556   21.171   12.853   30.758   14.984   4.3400   1.3433   5.1575   1.4115 -0.8175092 1.948544 
1 1 1  -20   27   31 o   5.2910   1.0139   32.875   11.016   30.694   15.859   34.908   15.313   5.1077   1.4720   5.4744   1.3947 -0.3666697 2.027755 
1 1 1  -20   27   32 o   11.631   0.6080  142.620   14.113  154.712   20.135  130.942   19.786   12.136   0.8295   11.126   0.8892 1.010892 1.216063 
1 1 1  -20   27   33 o   4.9476   1.0355   29.472   11.046   33.767   15.758   25.322   15.490   5.2902   1.4474   4.6051   1.4812 0.6850548 2.071003 
1 1 1  -20   27   34 o   4.4184   1.0276   23.502   10.725   17.957   15.540   28.545   14.820   4.0055   1.4744   4.8312   1.4317 -0.8257542 2.055135 
1 1 1  -20   28    1 o   8.5428   1.0680   79.368   16.658   70.954   28.364   83.798   20.582   8.0396   1.8079   9.0460   1.1376 -1.006425 2.136040 
1 1 1  -20   28    2 o   8.7310   1.1060   90.920   17.012   55.278   28.801  110.020   21.083   7.0713   1.9656   10.391   1.0145 -3.319434 2.211936 
1 1 1  -20   28    3 o   20.434   0.6776  434.983   25.438  397.244   45.022  452.680   30.831   19.695   1.1430   21.173   0.7281 -1.477894 1.355170 
1 1 1  -20   28    4 o   16.506   0.6742  279.806   20.186  270.164   37.089  283.864   24.062   16.242   1.1417   16.769   0.7175 -0.5263691 1.348443 
1 1 1  -20   28    5 o   18.099   0.6508  331.313   21.494  336.165   39.609  329.288   25.590   18.135   1.0920   18.062   0.7084 0.7294083E-01 1.301668 
1 1 1  -20   28    6 o   10.040   0.6172  102.463   12.364   96.292   17.705  108.335   17.272   9.7379   0.9091   10.341   0.8351 -0.6032963 1.234445 
1 1 1  -20   28    7 o   17.938   0.6090  335.043   20.668  356.665   25.897  297.108   34.302   18.801   0.6887   17.074   1.0045 1.726898 1.217927 
1 1 1  -20   28    8 o   4.6332   1.1659   17.091   12.408   12.535   14.498   29.564   23.991   3.8546   1.4232   5.4119   1.8471 -1.557266 2.331832 
1 1 1  -20   28    9 o   21.570   0.5988  462.263   24.613  441.466   30.199  503.414   42.480   20.903   0.7223   22.237   0.9552 -1.333620 1.197540 
1 1 1  -20   28   10 o   5.3601   1.1438   31.080   12.461   33.029   14.415   25.315   24.789   5.5424   1.3194   5.1778   1.8688 0.3645921 2.287637 
1 1 1  -20   28   11 o   20.391   0.6881  420.018   28.060  420.018   28.060   0.0000   0.0000   20.391   0.6881  ?   ?       ?      ? 
1 1 1  -20   28   12 o   16.360   0.6957  270.565   22.763  270.565   22.763   0.0000   0.0000   16.360   0.6957  ?   ?       ?      ? 
1 1 1  -20   28   13 o   12.575   0.7247  160.067   18.226  160.067   18.226   0.0000   0.0000   12.575   0.7247  ?   ?       ?      ? 
1 1 1  -20   28   14 f   9.4623   0.8137   90.962   15.400   90.962   15.400   0.0000   0.0000   9.4623   0.8137  ?   ?       ?      ? 
1 1 1  -20   28   15 o   16.640   0.6672  279.962   22.206  279.962   22.206   0.0000   0.0000   16.640   0.6672  ?   ?       ?      ? 
1 1 1  -20   28   16 o   26.997   0.6991  737.966   37.745  737.966   37.745   0.0000   0.0000   26.997   0.6991  ?   ?       ?      ? 
1 1 1  -20   28   17 o   11.522   0.7635  134.818   17.594  134.818   17.594   0.0000   0.0000   11.522   0.7635  ?   ?       ?      ? 
1 1 1  -20   28   18 o   22.992   0.6767  535.508   31.118  535.508   31.118   0.0000   0.0000   22.992   0.6767  ?   ?       ?      ? 
1 1 1  -20   28   19 o   11.515   0.7339  134.766   16.900  134.766   16.900   0.0000   0.0000   11.515   0.7339  ?   ?       ?      ? 
1 1 1  -20   28   20 f   22.669   0.6548  523.548   29.553  482.331   39.562  575.592   44.455   21.677   0.9125   23.662   0.9394 -1.984911 1.309629 
1 1 1  -20   28   21 o   3.3257   1.0190   1.2397   10.568   1.1060   11.935   1.7251   22.740   2.8365   1.2054   3.8150   1.6434 -0.9784448 2.038095 
1 1 1  -20   28   22 o   4.0874   1.1024   10.870   11.287   6.2589   13.087   24.254   22.297   3.2645   1.3115   4.9102   1.7723 -1.645654 2.204799 
1 1 1  -20   28   23 o   12.231   0.6078  155.478   14.649  140.354   21.987  167.551   19.644   11.656   0.9431   12.805   0.7670 -1.148893 1.215674 
1 1 1  -20   28   24 o   7.6704   1.0786   69.015   16.284  101.919   22.704   34.157   23.368   9.8365   1.1541   5.5043   1.8226 4.332122 2.157220 
1 1 1  -20   28   25 o   13.689   0.7750  197.355   21.139  217.926   30.115  177.375   29.680   14.424   1.0439   12.954   1.1456 1.470802 1.549911 
1 1 1  -20   28   26 o   3.2520   0.9960  -3.3569   12.781 -18.3047   18.465   10.393   17.710   2.7023   1.2801   3.8017   1.5262 -1.099369 1.991996 
1 1 1  -20   28   27 o   10.715   0.7818  124.990   15.867  114.182   26.325  131.156   19.886   10.222   1.2877   11.208   0.8871 -0.9861813 1.563645 
1 1 1  -20   28   28 o   11.551   0.7103  142.814   15.662  135.407   25.897  147.085   19.667   11.208   1.1553   11.893   0.8268 -0.6847525 1.420672 
1 1 1  -20   28   29 o   8.9080   0.9277   94.548   14.314   71.503   24.528  106.451   17.628   7.7359   1.6364   10.080   0.8744 -2.344209 1.855371 
1 1 1  -20   28   30 o   15.703   0.5272  256.213   16.553  263.277   23.431  249.175   23.389   15.927   0.7356   15.479   0.7555 0.4479456 1.054447 
1 1 1  -20   28   31 o   15.296   0.5404  247.088   16.302  285.739   22.709  205.994   23.415   16.610   0.6836   13.983   0.8373 2.626983 1.080889 
1 1 1  -20   28   32 o   12.537   0.5789  166.336   14.480  176.358   20.288  155.929   20.675   12.951   0.7833   12.123   0.8527 0.8279943 1.157847 
1 1 1  -20   28   33 o   3.1583   0.8993   2.1291   10.314 -17.6633   15.438   18.084   13.861   2.3461   1.1275   3.9705   1.4013 -1.624437 1.798544 
1 1 1  -20   29    1 o   9.4735   1.0472  102.308   17.571   75.954   29.360  117.014   21.932   8.2601   1.8258   10.687   1.0261 -2.426735 2.094373 
1 1 1  -20   29    2 o   5.9117   1.1961   37.753   14.068   38.199   25.767   37.564   16.792   5.9459   1.9102   5.8775   1.4399 0.6844139E-01 2.392112 
1 1 1  -20   29    3 o   8.9526   1.0277   93.570   15.219   68.262   28.502  103.663   17.999   7.8161   1.8517   10.089   0.8920 -2.273002 2.055396 
1 1 1  -20   29    4 o   6.5856   1.0779   49.747   12.919   37.791   25.268   53.979   15.032   5.9137   1.8908   7.2574   1.0356 -1.343683 2.155824 
1 1 1  -20   29    5 o   3.3616   1.0306  -2.8194   11.232   8.2995   22.444  -6.5340   12.973   4.1386   1.6971   2.5846   1.1697 1.553997 2.061160 
1 1 1  -20   29    6 o   7.4585   0.9094   55.060   12.820   36.612   16.240   85.570   20.886   5.8060   1.4121   9.1110   1.1462 -3.305065 1.818751 
1 1 1  -20   29    7 o   5.7960   1.1494   32.220   12.972   24.727   15.342   51.006   24.292   4.8218   1.4631   6.7701   1.7730 -1.948219 2.298737 
1 1 1  -20   29    8 o   29.272   0.6227  860.608   34.923  831.451   43.230  915.383   59.251   28.640   0.7547   29.905   0.9906 -1.265305 1.245382 
1 1 1  -20   29    9 o   10.028   0.7958   95.799   14.502   85.991   16.900  123.194   28.244   9.1788   0.9206   10.878   1.2982 -1.699167 1.591523 
1 1 1  -20   29   10 o   7.3167   0.9772   59.712   12.481   63.333   14.806   50.822   23.197   7.8723   0.9404   6.7610   1.7134 1.111365 1.954496 
1 1 1  -20   29   11 o   4.5181   1.0803   18.177   11.100   12.968   13.457   29.267   19.633   3.7994   1.3760   5.2369   1.6659 -1.437448 2.160691 
1 1 1  -20   29   12 o   11.833   0.6589  141.370   14.638  138.042   17.774  148.389   25.808   11.662   0.7620   12.004   1.0750 -0.3417845 1.317705 
1 1 1  -20   29   13 o   20.358   0.5904  426.080   22.441  433.609   27.384  410.688   39.156   20.703   0.6614   20.013   0.9783 0.6906567 1.180852 
1 1 1  -20   29   14 o   12.060   0.6615  150.330   14.645  152.543   17.619  145.382   26.342   12.263   0.7183   11.856   1.1109 0.4070129 1.322907 
1 1 1  -20   29   15 o   7.8882   0.9222   71.194   12.208   77.299   14.436   55.876   22.869   8.7045   0.8293   7.0719   1.6475 1.632576 1.844407 
1 1 1  -20   29   16 o   17.486   0.5767  298.064   19.249  268.496   23.456  359.048   33.686   16.256   0.7214   18.717   0.8999 -2.460482 1.153386 
1 1 1  -20   29   17 o   28.940   0.7091  850.908   41.040  850.908   41.040   0.0000   0.0000   28.940   0.7091  ?   ?       ?      ? 
1 1 1  -20   29   18 o   24.159   0.6797  592.463   32.843  592.463   32.843   0.0000   0.0000   24.159   0.6797  ?   ?       ?      ? 
1 1 1  -20   29   19 o   5.3116   1.2990   30.945   13.684   30.945   13.684   0.0000   0.0000   5.3116   1.2990  ?   ?       ?      ? 
1 1 1  -20   29   20 o   9.8515   0.9013   99.895   17.757   99.895   17.757   0.0000   0.0000   9.8515   0.9013  ?   ?       ?      ? 
1 1 1  -20   29   21 o   18.273   0.8458  343.068   30.910  343.068   30.910   0.0000   0.0000   18.273   0.8458  ?   ?       ?      ? 
1 1 1  -20   29   22 o   2.4322   1.0948  -4.5271   11.187  -4.5271   11.187   0.0000   0.0000   2.4322   1.0948  ?   ?       ?      ? 
1 1 1  -20   29   23 o   8.7300   0.7998   78.382   13.964   78.382   13.964   0.0000   0.0000   8.7300   0.7998  ?   ?       ?      ? 
1 1 1  -20   29   24 o   4.2981   1.0257   19.748   11.561   29.187   14.354   2.3194   19.504   5.0755   1.3784   3.5207   1.5193 1.554826 2.051419 
1 1 1  -20   29   25 o   4.5120   1.1338   17.193   14.313   38.450   21.117  -0.8746   19.468   5.6635   1.7160   3.3605   1.4824 2.302967 2.267666 
1 1 1  -20   29   26 o   5.0546   1.1017   24.168   14.623   53.985   21.574  -1.1714   19.888   6.7366   1.6209   3.3726   1.4925 3.364052 2.203392 
1 1 1  -20   29   27 o   4.8718   1.0455   29.141   12.173   9.8759   21.113   38.735   14.899   3.9161   1.6297   5.8275   1.3102 -1.911449 2.091054 
1 1 1  -20   29   28 o   10.809   0.7565  125.659   16.082  127.396   25.133  124.455   20.926   10.800   1.1635   10.817   0.9673 -0.1644802E-01 1.513095 
1 1 1  -20   29   29 o   4.7536   1.1352   24.124   12.817   40.252   21.118   14.718   16.127   5.6398   1.7177   3.8673   1.4848 1.772493 2.270464 
1 1 1  -20   29   30 o   2.9893   0.9437  -2.1803   11.645  -9.7772   18.145   3.1390   15.184   2.8517   1.3243   3.1268   1.3449 -0.2751021 1.887499 
1 1 1  -20   29   31 o   3.3001   0.9591   7.3396   10.466   12.711   13.726  -0.1209   16.176   3.5752   1.3705   3.0250   1.3420 0.5501475 1.918123 
1 1 1  -20   30    1 o   7.7887   1.1405   70.185   16.447   53.567   28.338   78.627   20.198   6.8651   1.9644   8.7122   1.1592 -1.847117 2.280931 
1 1 1  -20   30    2 o   4.9304   1.1280   26.347   13.814   3.8575   24.649   36.645   16.679   4.0748   1.7320   5.7859   1.4455 -1.711130 2.255965 
1 1 1  -20   30    3 o   10.572   0.8042  113.830   15.243  119.638   29.092  111.633   17.897   10.679   1.3622   10.465   0.8551 0.2138119 1.608328 
1 1 1  -20   30    4 o   6.9971   1.0606   58.162   12.992   40.881   25.526   64.205   15.094   6.0763   1.8950   7.9180   0.9531 -1.841630 2.121238 
1 1 1  -20   30    5 o   23.617   0.5059  565.395   23.890  563.785   34.166  566.935   33.418   23.580   0.7245   23.654   0.7064 -0.7382202E-01 1.011862 
1 1 1  -20   30    6 o   3.8262   1.1094   6.5612   12.262   4.6615   14.352   11.696   23.596   3.3001   1.3556   4.3524   1.7566 -1.052284 2.218858 
1 1 1  -20   30    7 o   5.7482   1.1668   32.699   12.951   27.331   15.156   47.225   24.931   5.0192   1.4368   6.4772   1.8388 -1.458011 2.333597 
1 1 1  -20   30    8 o   17.091   0.6127  289.849   19.933  272.328   24.360  325.351   34.676   16.377   0.7437   17.804   0.9738 -1.427370 1.225321 
1 1 1  -20   30    9 o   8.2257   0.8947   61.263   13.322   45.500   15.607  103.573   25.570   6.5064   1.2447   9.9450   1.2856 -3.438610 1.789404 
1 1 1  -20   30   10 o   5.2076   1.0244   31.894   11.381   38.939   13.694   16.161   20.464   6.0242   1.1788   4.3909   1.6757 1.633250 2.048810 
1 1 1  -20   30   11 o   10.514   0.6852  104.070   13.688   84.413   16.501  147.438   24.510   9.0744   0.9092   11.953   1.0253 -2.878580 1.370353 
1 1 1  -20   30   12 o   3.6061   1.0139   7.3048   9.9347   4.9458   11.638   13.639   19.071   3.0545   1.2334   4.1576   1.6097 -1.103069 2.027870 
1 1 1  -20   30   13 o   10.564   0.6996  110.604   13.661  103.836   16.236  127.012   25.279   10.087   0.8048   11.042   1.1447 -0.9555283 1.399291 
1 1 1  -20   30   14 o   8.6486   0.7918   74.502   12.455   70.083   14.636   86.104   23.715   8.2671   0.8852   9.0301   1.3131 -0.7630072 1.583623 
1 1 1  -20   30   15 f   12.495   0.6548  160.266   14.805  159.832   17.552  161.337   27.564   12.540   0.6998   12.450   1.1070 0.9069157E-01 1.309664 
1 1 1  -20   30   16 o   5.8874   0.9980   41.716   11.347   48.215   13.406   25.302   21.305   6.8304   0.9814   4.9444   1.7380 1.886035 1.995955 
1 1 1  -20   30   17 o   16.545   0.6130  285.987   18.776  294.673   22.841  267.888   32.971   17.028   0.6707   16.063   1.0263 0.9644451 1.226011 
1 1 1  -20   30   18 o   15.523   0.6033  238.232   17.318  223.940   20.592  272.763   32.009   14.829   0.6943   16.217   0.9869 -1.388227 1.206658 
1 1 1  -20   30   19 o   6.2946   1.0389   41.439   11.894   36.851   14.040   53.102   22.383   5.7929   1.2486   6.7962   1.6608 -1.003269 2.077852 
1 1 1  -20   30   20 o   7.5969   1.1229   65.758   16.510   66.408   23.180   65.089   23.522   7.6469   1.5683   7.5470   1.6076 0.9995842E-01 2.245858 
1 1 1  -20   30   21 o   17.457   0.7075  318.962   24.691  315.879   34.342  322.262   35.525   17.380   0.9880   17.535   1.0130 -0.1550426 1.415018 
1 1 1  -20   30   22 o   22.979   0.9545  553.507   43.867  553.507   43.867   0.0000   0.0000   22.979   0.9545  ?   ?       ?      ? 
1 1 1  -20   30   23 o   12.703   0.7683  166.784   19.521  166.784   19.521   0.0000   0.0000   12.703   0.7683  ?   ?       ?      ? 
1 1 1  -20   30   24 o   13.803   0.7374  196.609   20.358  196.609   20.358   0.0000   0.0000   13.803   0.7374  ?   ?       ?      ? 
1 1 1  -20   30   25 o   4.6206   1.4536   24.519   14.981   24.519   14.981   0.0000   0.0000   4.6206   1.4536  ?   ?       ?      ? 
1 1 1  -20   30   26 o   6.6846   1.0022   55.588   12.827   66.358   16.194   37.452   21.014   7.8673   1.0292   5.5019   1.7200 2.365334 2.004397 
1 1 1  -20   30   27 o   15.720   0.7638  270.224   23.781  306.537   33.386  232.822   33.883   16.903   0.9876   14.538   1.1653 2.364470 1.527514 
1 1 1  -20   30   28 o   3.6162   1.0672   8.7382   12.825   10.221   18.853   7.4610   17.497   3.7244   1.5441   3.5081   1.4734 0.2163544 2.134330 
1 1 1  -20   30   29 o   3.4831   1.1047   0.7151   15.489   0.4281   19.529   1.2020   25.431   3.2948   1.4674   3.6714   1.6518 -0.3765755 2.209461 
1 1 1  -20   31    1 o   21.679   0.6800  493.582   27.190  457.254   47.887  510.866   33.031   20.950   1.1429   22.408   0.7370 -1.458347 1.359936 
1 1 1  -20   31    2 o   7.9886   1.0226   70.741   14.167   65.302   26.619   72.891   16.734   7.5715   1.7867   8.4057   0.9954 -0.8342619 2.045251 
1 1 1  -20   31    3 o   6.3406   1.1168   45.923   13.200   40.503   25.099   47.995   15.521   5.9957   1.8806   6.6855   1.2051 -0.6898546 2.233604 
1 1 1  -20   31    4 o   16.612   0.6595  281.276   20.181  289.707   36.660  277.610   24.174   16.703   1.0974   16.521   0.7316 0.1817989 1.318914 
1 1 1  -20   31    5 o   4.1479   1.0548   5.1987   10.977  -5.0648   12.664   36.204   22.011   2.5984   1.1676   5.6974   1.7570 -3.098999 2.109572 
1 1 1  -20   31    6 o   9.6169   0.9371  109.451   14.847  124.662   17.843   75.214   26.768   11.050   0.8073   8.1837   1.6914 2.866566 1.874195 
1 1 1  -20   31    7 o   9.3966   0.7946   86.444   14.209   75.396   17.202  110.168   25.207   8.5444   1.0066   10.249   1.2298 -1.704418 1.589207 
1 1 1  -20   31    8 o   9.8679   0.7925   98.004   14.228   93.466   16.768  109.672   26.887   9.5485   0.8780   10.187   1.3196 -0.6386576 1.585047 
1 1 1  -20   31    9 o   5.6498   1.0538   35.351   11.624   35.605   14.188   34.831   20.271   5.7135   1.2741   5.5861   1.6788 0.1274433 2.107507 
1 1 1  -20   31   10 o   5.1236   1.0716   25.553   11.177   19.007   13.408   40.456   20.232   4.2566   1.3791   5.9906   1.6405 -1.734009 2.143111 
1 1 1  -20   31   11 o   6.4189   0.9516   42.812   11.154   38.580   13.409   52.319   20.098   5.9830   1.1625   6.8548   1.5070 -0.8717599 1.903280 
1 1 1  -20   31   12 o   11.365   0.6547  126.896   13.969  116.168   16.761  151.291   25.276   10.662   0.7860   12.068   1.0473 -1.405744 1.309440 
1 1 1  -20   31   13 o   14.792   0.5937  216.448   16.504  202.220   19.886  247.940   29.585   14.093   0.7055   15.490   0.9550 -1.397367 1.187319 
1 1 1  -20   31   14 o   10.784   0.6826  115.315   13.639  107.480   16.224  134.193   25.184   10.246   0.7917   11.322   1.1122 -1.075661 1.365189 
1 1 1  -20   31   15 o   19.074   0.5839  371.768   21.029  367.976   25.763  379.339   36.404   19.011   0.6776   19.138   0.9511 -0.1266537 1.167777 
1 1 1  -20   31   16 o   23.420   0.5924  560.222   26.132  551.969   31.904  577.047   45.554   23.269   0.6856   23.571   0.9663 -0.3018990 1.184798 
1 1 1  -20   31   17 o   8.7060   0.7821   73.368   12.491   64.609   14.631   96.920   23.990   7.8914   0.9270   9.5206   1.2599 -1.629221 1.564209 
1 1 1  -20   31   18 o   9.5135   0.7730   94.600   13.920   92.522   17.070   98.722   24.046   9.4391   0.9042   9.5878   1.2540 -0.1486597 1.546011 
1 1 1  -20   31   19 o   3.5088   1.0749   1.4148   14.025   6.3030   19.750  -3.5570   19.919   3.7114   1.5625   3.3062   1.4765 0.4051874 2.149777 
1 1 1  -20   31   20 o   3.8211   1.1357   7.4366   14.739   10.285   21.154   4.7490   20.548   3.9668   1.6394   3.6754   1.5722 0.2914565 2.271462 
1 1 1  -20   31   21 o   4.4365   1.1805   20.117   14.366   24.248   18.524   13.881   22.758   4.6600   1.6216   4.2131   1.7161 0.4468637 2.361065 
1 1 1  -20   31   22 o   9.8903   0.8581  102.134   16.973  102.134   16.973   0.0000   0.0000   9.8903   0.8581  ?   ?       ?      ? 
1 1 1  -20   31   23 o   6.0810   1.2400   41.721   14.570   41.721   14.570   0.0000   0.0000   6.0810   1.2400  ?   ?       ?      ? 
1 1 1  -20   31   24 f   5.3707   1.3692   33.766   14.751   33.766   14.751   0.0000   0.0000   5.3707   1.3692  ?   ?       ?      ? 
1 1 1  -20   31   25 o   5.2165   1.3931   32.293   14.808   32.293   14.808   0.0000   0.0000   5.2165   1.3931  ?   ?       ?      ? 
1 1 1  -20   31   26 f   10.734   0.8203  131.754   15.822  139.129   19.102  115.637   28.240   11.482   0.8318   9.9858   1.4140 1.496529 1.640500 
1 1 1  -20   31   27 o   10.572   0.6571  121.661   13.528  152.428   19.213   91.413   19.050   12.012   0.7997   9.1328   1.0430 2.879121 1.314281 
1 1 1  -20   32    1 o   10.835   0.7844  118.306   15.920  135.783   28.698  110.538   19.133   11.320   1.2676   10.351   0.9242 0.9689121 1.568787 
1 1 1  -20   32    2 o   11.106   0.7465  120.502   14.834  146.820   29.334  111.460   17.194   11.785   1.2446   10.427   0.8245 1.357107 1.492921 
1 1 1  -20   32    3 o   14.161   0.6816  200.413   17.731  225.426   33.012  190.271   21.021   14.676   1.1247   13.646   0.7702 1.030504 1.363157 
1 1 1  -20   32    4 o   7.5833   0.7590   59.754   11.430   58.332   15.213   61.598   17.319   7.4965   1.0147   7.6701   1.1290 -0.1736636 1.517973 
1 1 1  -20   32    5 o   3.3039   1.0070  -4.2516   10.566  -9.8773   12.091   13.935   21.739   2.3161   1.0774   4.2918   1.7015 -1.975739 2.013913 
1 1 1  -20   32    6 o   10.117   0.7679  101.885   14.667   92.639   17.686  122.245   26.245   9.4719   0.9336   10.762   1.2194 -1.289642 1.535763 
1 1 1  -20   32    7 o   8.6809   0.8167   75.365   13.388   68.287   16.141   90.965   23.963   8.1132   0.9948   9.2486   1.2955 -1.135409 1.633368 
1 1 1  -20   32    8 o   11.346   0.6556  129.418   14.335  120.359   17.766  146.316   24.264   10.832   0.8201   11.860   1.0229 -1.028278 1.311102 
1 1 1  -20   32    9 o   12.538   0.6252  158.765   15.118  150.221   18.811  174.349   25.407   12.114   0.7764   12.962   0.9800 -0.8481750 1.250313 
1 1 1  -20   32   10 o   4.7163   1.0939   24.134   11.745   25.212   14.806   22.303   19.291   4.7784   1.4345   4.6542   1.6520 0.1241875 2.187852 
1 1 1  -20   32   11 o   10.558   0.7230  118.272   14.401  122.935   17.889  109.687   24.276   10.938   0.8178   10.179   1.1925 0.7588797 1.445938 
1 1 1  -20   32   12 o   3.7787   0.9492   12.885   9.2083   19.984   13.770   7.1414   12.385   4.3136   1.3976   3.2438   1.2848 1.069758 1.898409 
1 1 1  -20   32   13 o   3.0984   0.8869   4.2399   8.9484  -3.5397   13.257   10.751   12.128   2.7117   1.2083   3.4851   1.2987 -0.7734025 1.773873 
1 1 1  -20   32   14 o   14.587   0.5148  218.328   14.997  223.596   20.809  212.635   21.634   14.782   0.7038   14.393   0.7516 0.3897724 1.029667 
1 1 1  -20   32   15 o   2.6126   0.8126  -7.3623   9.0881   6.3142   12.693 -21.7472   13.018   3.1921   1.2884   2.0331   0.9907 1.159038 1.625227 
1 1 1  -20   32   16 o   3.2832   0.9402   6.5810   9.6355   4.0597   13.427   9.2584   13.836   3.1048   1.2965   3.4616   1.3621 -0.3567684 1.880497 
1 1 1  -20   32   17 o   10.787   0.6363  123.834   13.352   92.944   19.014  153.888   18.755   9.3711   1.0145   12.202   0.7685 -2.831353 1.272689 
1 1 1  -20   32   18 o   11.599   0.6704  146.822   14.790  119.310   23.387  165.159   19.093   10.554   1.1079   12.644   0.7550 -2.090156 1.340725 
1 1 1  -20   32   19 o   9.3317   0.7712   86.162   13.748  119.711   24.259   70.288   16.687   10.532   1.1517   8.1318   1.0260 2.399797 1.542452 
1 1 1  -20   32   20 o   18.635   0.5850  352.144   21.239  406.865   35.047  320.384   26.700   19.687   0.8901   17.584   0.7592 2.103165 1.169926 
1 1 1  -20   32   21 o   5.8725   1.6149   42.014   19.558   42.014   19.558   0.0000   0.0000   5.8725   1.6149  ?   ?       ?      ? 
1 1 1  -20   32   22 f   10.839   0.8158  123.210   17.685  123.210   17.685   0.0000   0.0000   10.839   0.8158  ?   ?       ?      ? 
1 1 1  -20   32   23 o   7.2408   1.0595   56.959   15.344   56.959   15.344   0.0000   0.0000   7.2408   1.0595  ?   ?       ?      ? 
1 1 1  -20   32   24 o   9.7168   0.8999  100.696   17.489  100.696   17.489   0.0000   0.0000   9.7168   0.8999  ?   ?       ?      ? 
1 1 1  -20   32   25 o   4.6033   1.0536   27.207   12.761   38.139   15.373   2.9879   22.882   5.6185   1.3785   3.5880   1.5937 2.030459 2.107162 
1 1 1  -20   33    1 o   11.836   0.8090  154.744   16.778  134.054   31.306  163.081   19.872   11.081   1.4126   12.591   0.7891 -1.510245 1.618065 
1 1 1  -20   33    2 o   9.4843   0.8211   89.331   13.652  108.962   27.825   83.107   15.667   10.007   1.3903   8.9616   0.8741 1.045433 1.642228 
1 1 1  -20   33    3 o   3.7969   1.0174  -4.3549   11.207   34.230   21.731 -18.3344   13.080   5.4538   1.7545   2.1400   1.0308 3.313763 2.034878 
1 1 1  -20   33    4 f   10.394   0.7430  110.543   14.463  105.337   17.447  121.975   25.855   10.093   0.8643   10.695   1.2088 -0.6011829 1.486018 
1 1 1  -20   33    5 o   18.481   0.6162  349.803   22.032  339.356   27.671  367.899   36.416   18.182   0.7609   18.781   0.9695 -0.5985470 1.232473 
1 1 1  -20   33    6 o   7.1990   1.0351   55.685   13.827   48.900   16.962   69.124   23.873   6.6328   1.3250   7.7653   1.5906 -1.132519 2.070233 
1 1 1  -20   33    7 o   12.775   0.6408  166.018   16.143  149.570   20.821  190.811   25.562   12.019   0.8662   13.531   0.9446 -1.512396 1.281613 
1 1 1  -20   33    8 o   2.9013   0.9158  -4.1028   10.914   0.0734   14.603  -9.3887   16.429   3.0125   1.3073   2.7901   1.2829 0.2224345 1.831642 
1 1 1  -20   33    9 o   4.0253   1.0559   15.656   11.406   19.336   14.427   9.5210   18.626   4.2446   1.4325   3.8061   1.5517 0.4384444 2.111800 
1 1 1  -20   33   10 o   18.004   0.5889  331.612   20.461  319.805   25.579  352.590   34.096   17.641   0.7250   18.366   0.9282 -0.7250710 1.177797 
1 1 1  -20   33   11 o   3.7166   0.9548   13.530   9.1575   12.670   13.678   14.228   12.328   3.6890   1.3784   3.7442   1.3215 -0.5521822E-01 1.909515 
1 1 1  -20   33   12 o   12.190   0.5423  153.575   13.208  162.131   18.730  145.113   18.627   12.538   0.7469   11.842   0.7865 0.6957693 1.084644 
1 1 1  -20   33   13 o   10.121   0.6092  107.858   12.025  136.395   17.193   80.529   16.825   11.497   0.7477   8.7456   0.9619 2.751062 1.218339 
1 1 1  -20   33   14 o   13.934   0.5270  202.462   14.474  238.126   20.320  165.735   20.621   15.236   0.6669   12.632   0.8162 2.604076 1.054003 
1 1 1  -20   33   15 o   3.7018   0.9465   13.639   8.9812   14.403   13.163   12.974   12.285   3.7782   1.3620   3.6255   1.3145 0.1526377 1.892906 
1 1 1  -20   33   16 o   7.4211   0.6723   55.299   9.7246   42.806   12.342   75.754   15.793   6.3614   0.9701   8.4809   0.9311 -2.119516 1.344594 
1 1 1  -20   33   17 o   5.8428   0.8721   38.057   9.8365   32.855   13.126   44.723   14.856   5.3769   1.2451   6.3086   1.2216 -0.9317307 1.744286 
1 1 1  -20   33   18 o   5.0600   1.1092   28.726   11.938   39.171   20.448   23.326   14.704   5.6286   1.6849   4.4915   1.4430 1.137125 2.218351 
1 1 1  -20   33   19 o   3.2052   0.9728   3.5852   10.788   2.7861   18.325   4.0089   13.345   3.3648   1.4623   3.0456   1.2834 0.3191774 1.945629 
1 1 1  -20   33   20 o   11.373   0.8018  144.488   17.712  176.512   24.684  110.501   25.429   12.839   0.9613   9.9059   1.2835 2.933580 1.603576 
1 1 1  -20   33   21 o   3.1406   0.9347   4.8722   10.004   3.5365   14.212   6.1839   14.084   3.0718   1.3106   3.2094   1.3329 -0.1375277 1.869360 
1 1 1  -20   33   22 o   17.254   0.7224  353.343   21.521  399.714   26.043  253.504   38.214   19.620   0.6637   14.889   1.2833 4.730740 1.444774 
1 1 1  -20   33   23 o   6.8993   0.9843   59.987   12.663   68.042   15.861   45.829   21.028   7.8911   1.0050   5.9076   1.6928 1.983524 1.968635 
1 1 1  -20   34    1 o   3.6932   1.0434   10.980   10.423   4.9876   22.736   12.574   11.728   3.8165   1.6437   3.5700   1.2858 0.2465625 2.086843 
1 1 1  -20   34    2 o   6.2729   1.0887   46.272   12.599   42.758   25.047   47.462   14.577   5.8826   1.8827   6.6632   1.0939 -0.7805333 2.177389 
1 1 1  -20   34    3 o   10.317   0.8159  112.251   15.125  120.118   28.730  109.234   17.790   10.403   1.3808   10.231   0.8694 0.1722374 1.631709 
1 1 1  -20   34    4 o   5.8787   1.1310   39.436   13.325   33.813   16.779   49.036   21.925   5.3800   1.5020   6.3773   1.6913 -0.9973102 2.261996 
1 1 1  -20   34    5 o   4.3389   1.0534   10.231   12.371  -6.7395   15.302   42.252   21.019   2.7570   1.2565   5.9209   1.6910 -3.163922 2.106758 
1 1 1  -20   34    6 o   10.162   0.6995  106.026   14.007   90.465   18.049  129.587   22.209   9.2597   0.9746   11.065   1.0036 -1.805367 1.398903 
1 1 1  -20   34    7 o   4.1546   0.9653   16.151   11.414   33.094   14.939  -7.6181   17.694   5.3623   1.3837   2.9469   1.3462 2.415321 1.930528 
1 1 1  -20   34    8 o   4.5922   1.0214   24.030   11.614   35.190   15.073   7.7255   18.219   5.5342   1.3693   3.6501   1.5160 1.884162 2.042850 
1 1 1  -20   34    9 o   4.0542   0.9963   17.538   9.8860   18.030   14.138   17.067   13.829   4.0967   1.4172   4.0116   1.4008 0.8509111E-01 1.992671 
1 1 1  -20   34   10 o   9.0676   0.6207   86.079   11.244   85.515   16.236   86.599   15.587   9.0291   0.8991   9.1061   0.8559 -0.7698631E-01 1.241327 
1 1 1  -20   34   11 o   11.872   0.5411  146.071   12.833  154.866   18.253  137.473   18.047   12.235   0.7459   11.508   0.7841 0.7276707 1.082228 
1 1 1  -20   34   12 o   5.3727   0.8958   32.745   9.4698   36.389   13.844   29.541   12.982   5.6622   1.2555   5.0831   1.2782 0.5790167 1.791662 
1 1 1  -20   34   13 o   11.765   0.5401  143.760   12.705  140.174   17.894  147.405   18.044   11.613   0.7704   11.916   0.7571 -0.3035126 1.080163 
1 1 1  -20   34   14 o   9.5117   0.6068   95.702   11.371  115.033   16.203   76.940   15.962   10.509   0.7709   8.5141   0.9374 1.995298 1.213642 
1 1 1  -20   34   15 o   9.4101   0.6073   94.287   11.260  110.114   15.754   77.761   16.099   10.275   0.7666   8.5452   0.9420 1.729727 1.214513 
1 1 1  -20   34   16 o   8.2282   0.6561   72.512   10.692   61.767   15.158   83.151   15.083   7.5772   1.0002   8.8792   0.8494 -1.302018 1.312216 
1 1 1  -20   34   17 o   5.3908   1.0485   35.025   11.321   35.493   19.303   34.780   13.977   5.3260   1.6458   5.4557   1.2995 -0.1297460 2.096987 
1 1 1  -20   34   18 o   5.4108   1.0934   36.268   12.132   35.497   20.663   36.674   14.987   5.2691   1.7123   5.5526   1.3603 -0.2835302 2.186879 
1 1 1  -20   34   19 o   4.3580   1.0053   18.678   10.787   38.314   17.334   6.2669   13.781   5.5447   1.5185   3.1712   1.3179 2.373590 2.010634 
1 1 1  -20   34   20 o   4.2892   1.0544   20.181   11.095   13.043   14.223   31.277   17.732   3.6138   1.3926   4.9646   1.5836 -1.350835 2.108810 
1 1 1  -20   35    1 o   7.8680   0.9688   66.970   13.160   79.489   25.955   62.639   15.268   8.0827   1.6612   7.6534   0.9975 0.4292269 1.937613 
1 1 1  -20   35    2 o   9.0256   0.9416   93.466   14.249   88.458   27.443   95.314   16.673   8.5379   1.6669   9.5134   0.8763 -0.9754915 1.883239 
1 1 1  -20   35    3 o   4.9594   1.0039   29.407   10.569   24.137   16.451   33.111   13.791   4.5636   1.5297   5.3551   1.3006 -0.7914839 2.007900 
1 1 1  -20   35    4 o   4.3272   1.1047   16.559   12.439   6.2991   15.597   34.493   20.621   3.3588   1.3995   5.2956   1.7097 -1.936776 2.209417 
1 1 1  -20   35    5 o   5.8398   1.0325   41.076   12.091   46.020   16.190   34.841   18.182   6.3210   1.3231   5.3586   1.5853 0.9624038 2.064909 
1 1 1  -20   35    6 o   4.5871   1.0741   23.920   11.365   20.242   14.823   29.167   17.704   4.2409   1.4519   4.9333   1.5833 -0.6923680 2.148201 
1 1 1  -20   35    7 o   8.5437   0.7805   78.843   13.126   76.582   17.039   82.143   20.586   8.4505   1.0082   8.6369   1.1917 -0.1863775 1.560977 
1 1 1  -20   35    8 o   3.1158   0.9089   5.5063   9.1013   7.4050   13.865   4.0687   12.064   3.2895   1.3397   2.9421   1.2288 0.3473966 1.817855 
1 1 1  -20   35    9 o   10.018   0.6001  105.718   12.012  111.591   17.082   99.972   16.894   10.305   0.8288   9.7314   0.8680 0.5739841 1.200140 
1 1 1  -20   35   10 o   4.8605   0.9414   27.581   9.6867   35.821   13.835   19.656   13.568   5.5655   1.2708   4.1555   1.3892 1.409937 1.882799 
1 1 1  -20   35   11 o   9.7279   0.6058   99.892   11.777   94.643   16.479  105.371   16.838   9.4581   0.8712   9.9978   0.8421 -0.5396833 1.211623 
1 1 1  -20   35   12 f   9.4461   0.5933   94.149   11.201   93.009   16.059   95.230   15.631   9.3803   0.8560   9.5118   0.8216 -0.1315613 1.186502 
1 1 1  -20   35   13 o   2.5692   0.7962  -0.7985   7.9435  -5.2778   11.910   2.7901   10.661   2.4214   1.1055   2.7171   1.1461 -0.2957020 1.592426 
1 1 1  -20   35   14 o   5.4140   0.8987   34.353   9.6072   39.578   13.708   29.309   13.469   5.8621   1.2093   4.9659   1.3296 0.8962250 1.797330 
1 1 1  -20   35   15 o   6.1937   0.7870   43.161   9.5057   45.709   13.199   40.416   13.701   6.4708   1.0199   5.9165   1.1989 0.5542378 1.574056 
1 1 1  -20   35   16 o   3.6557   0.9258   14.558   8.8291   9.0315   13.659   18.524   11.571   3.3226   1.3381   3.9888   1.2800 -0.6662090 1.851682 
1 1 1  -20   36    1 o   8.9819   0.8784   88.986   14.445   96.720   26.561   85.738   17.214   9.0477   1.4678   8.9161   0.9653 0.1316538 1.756775 
1 1 1  -20   36    2 o   6.7490   1.0817   50.378   13.311   73.173   24.866   41.222   15.759   7.6132   1.6782   5.8849   1.3654 1.728330 2.163486 
1 1 1  -20   36    3 o   4.9004   1.1490   27.370   12.944   19.173   16.219   41.748   21.481   4.1325   1.5085   5.6683   1.7336 -1.535800 2.298083 
1 1 1  -20   36    4 f   5.1112   1.0294   32.766   12.014   45.079   15.990   16.803   18.206   6.1855   1.3319   4.0369   1.5700 2.148613 2.058877 
1 1 1  -20   36    5 o   10.521   0.6970  117.412   14.440  107.148   18.573  133.096   22.958   9.9952   0.9291   11.047   1.0391 -1.051426 1.393937 
1 1 1  -20   36    6 o   5.8959   1.0464   42.619   12.192   43.025   15.816   42.024   19.141   6.0227   1.3468   5.7690   1.6019 0.2536612 2.092847 
1 1 1  -20   36    7 o   4.9940   1.0671   28.546   11.651   19.116   14.849   43.652   18.794   4.0883   1.4495   5.8996   1.5665 -1.811296 2.134261 
1 1 1  -20   36    8 o   3.5751   0.8501   6.8988   8.8080   29.240   13.672  -8.9516   11.516   4.9356   1.3473   2.2145   1.0371 2.721107 1.700271 
1 1 1  -20   36    9 o   3.4650   0.9313   11.524   8.8612   14.707   13.531   9.1327   11.725   3.7133   1.3742   3.2166   1.2575 0.4966571 1.862681 
1 1 1  -20   36   10 f   5.3726   0.9021   34.117   9.5311   35.166   13.977   33.204   13.031   5.4345   1.3028   5.3107   1.2480 0.1238213 1.804127 
1 1 1  -20   36   11 f   3.0194   0.8625   4.6514   8.5465  -3.5246   11.902   13.355   12.280   2.4809   1.1218   3.5579   1.3105 -1.076975 1.725074 
1 1 1  -19    0    1 o   32.561   1.1202  1065.14   72.754  1065.14   72.754   0.0000   0.0000   32.561   1.1202   32.561   1.1202 -0.000000 0.000000 
1 1 1  -19    0    2 o   41.206   1.2244  1704.61  100.703  1704.61  100.703   0.0000   0.0000   41.206   1.2244   41.206   1.2244 -0.000000 0.000000 
1 1 1  -19    0    3 f   11.008   1.2860  126.223   27.304  126.223   27.304   0.0000   0.0000   11.008   1.2860   11.008   1.2860 -0.000000 0.000000 
1 1 1  -19    0    4 o   23.964   1.0528  578.140   50.238  578.140   50.238   0.0000   0.0000   23.964   1.0528   23.964   1.0528 -0.000000 0.000000 
1 1 1  -19    0    5 o   13.667   1.2142  191.411   32.588  191.411   32.588   0.0000   0.0000   13.667   1.2142   13.667   1.2142 -0.000000 0.000000 
1 1 1  -19    0    6 o   38.426   1.1805  1482.51   90.529  1482.51   90.529   0.0000   0.0000   38.426   1.1805   38.426   1.1805 -0.000000 0.000000 
1 1 1  -19    0    7 o   45.125   1.2668  2043.96  114.126  2043.96  114.126   0.0000   0.0000   45.125   1.2668   45.125   1.2668 -0.000000 0.000000 
1 1 1  -19    0    8 o   67.467   1.1583  4570.51  156.006  4768.79  222.094  4377.40  219.186   68.918   1.6133   66.016   1.6625 -0.000000 0.000000 
1 1 1  -19    0    9 o   30.552   0.7418  938.052   45.136  931.112   65.498  944.328   62.287   30.440   1.0789   30.664   1.0182 -0.000000 0.000000 
1 1 1  -19    0   10 o   32.205   0.7415  1040.17   47.609  1084.03   68.900  1000.09   65.860   32.856   1.0510   31.555   1.0462 -0.000000 0.000000 
1 1 1  -19    0   11 o   44.450   0.8602  1982.35   76.319  2024.99  109.521  1942.09  106.409   44.914   1.2213   43.985   1.2117 -0.000000 0.000000 
1 1 1  -19    0   12 o   3.3682   1.3332   14.219   13.641   21.154   20.428   8.6379   18.324   3.8182   2.0115   2.9183   1.7504 -0.000000 0.000000 
1 1 1  -19    0   13 o   17.258   0.6747  300.967   23.012  299.856   34.231  301.882   31.084   17.220   1.0017   17.296   0.9042 -0.000000 0.000000 
1 1 1  -19    0   14 o   18.861   0.6617  358.493   24.733  361.304   36.582  356.126   33.566   18.923   0.9725   18.798   0.8975 -0.000000 0.000000 
1 1 1  -19    0   15 o   84.236   1.3783  7141.35  231.905  7115.96  329.574  7166.26  326.376   84.084   1.9622   84.388   1.9361 -0.000000 0.000000 
1 1 1  -19    0   16 o   28.806   0.6932  834.049   39.769  827.360   57.787  840.068   54.814   28.692   1.0099   28.921   0.9500 -0.000000 0.000000 
1 1 1  -19    0   17 o   61.858   1.0649  3845.19  131.552  3842.76  187.610  3847.54  184.515   61.836   1.5191   61.880   1.4929 -0.000000 0.000000 
1 1 1  -19    0   18 o   12.714   0.7126  164.889   17.789  165.652   26.348  164.251   24.114   12.731   1.0513   12.698   0.9622 -0.000000 0.000000 
1 1 1  -19    0   19 o  118.437   1.8816 14239.35  445.172 14429.00  631.171 14051.62  627.977  119.230   2.6498  117.644   2.6721 -0.000000 0.000000 
1 1 1  -19    0   20 o   9.7464   0.8398   99.764   15.617   93.769   22.620  105.223   21.587   9.4249   1.2638   10.068   1.1061 -0.000000 0.000000 
1 1 1  -19    0   21 o  101.225   1.6226 10383.19  328.048 10640.25  465.503 10129.57  462.374  102.484   2.2736   99.966   2.3154 -0.000000 0.000000 
1 1 1  -19    0   22 o   12.134   0.7072  150.869   16.845  145.746   24.463  155.489   23.229   11.921   1.0445   12.346   0.9538 -0.000000 0.000000 
1 1 1  -19    0   23 o   31.265   0.6953  982.042   43.356  1015.72   62.572  950.937   60.130   31.781   0.9866   30.748   0.9800 -0.000000 0.000000 
1 1 1  -19    0   24 o   15.305   0.6473  237.316   19.642  238.568   28.253  236.145   27.327   15.342   0.9286   15.269   0.9021 -0.000000 0.000000 
1 1 1  -19    0   25 o   10.331   0.7566  111.843   14.948   96.722   21.766  125.341   20.564   9.6028   1.1813   11.060   0.9456 -0.000000 0.000000 
1 1 1  -19    0   26 o   14.376   0.6555  210.143   18.635  200.263   26.655  219.590   26.063   14.033   0.9600   14.719   0.8929 -0.000000 0.000000 
1 1 1  -19    0   27 o   19.728   0.6327  393.119   24.823  379.853   35.460  405.867   34.761   19.395   0.9189   20.062   0.8701 -0.000000 0.000000 
1 1 1  -19    0   28 o   15.777   0.6432  252.288   20.135  247.859   28.607  256.637   28.347   15.635   0.9222   15.918   0.8969 -0.000000 0.000000 
1 1 1  -19    0   29 o   29.629   0.6845  884.261   40.448  860.248   57.468  907.836   56.940   29.226   0.9857   30.033   0.9501 -0.000000 0.000000 
1 1 1  -19    0   30 o   22.543   0.6430  512.787   28.866  495.331   40.905  530.104   40.742   22.155   0.9268   22.931   0.8914 -0.000000 0.000000 
1 1 1  -19    0   31 f   24.957   0.6571  628.161   32.697  624.075   46.150  632.280   46.331   24.875   0.9306   25.040   0.9281 -0.000000 0.000000 
1 1 1  -19    0   32 o   2.2754   1.0377  -4.6709   11.388 -15.6360   15.340   8.7900   16.997   1.7120   1.1985   2.8387   1.6943 -0.000000 0.000000 
1 1 1  -19    0   33 o   18.824   0.6505  358.399   24.350  353.871   33.945  363.198   34.951   18.702   0.9124   18.945   0.9275 -0.000000 0.000000 
1 1 1  -19    0   34 o   12.449   0.7235  158.403   17.694  145.825   24.224  172.786   25.905   11.908   1.0352   12.991   1.0111 -0.000000 0.000000 
1 1 1  -19    0   35 o   11.723   0.7600  142.465   17.340  148.920   23.559  134.834   25.614   12.047   0.9933   11.398   1.1505 -0.000000 0.000000 
1 1 1  -19    0   36 o   34.171   1.0625  1179.75   72.453   0.0000   0.0000  1179.75   72.453   34.171   1.0625   34.171   1.0625 -0.000000 0.000000 
1 1 1  -19    0   37 o   2.3688   1.5642  -3.8066   19.168   0.0000   0.0000  -3.8066   19.168   2.3688   1.5642   2.3688   1.5642 -0.000000 0.000000 
1 1 1  -19    0   38 o   12.688   1.1078  166.137   27.619   0.0000   0.0000  166.137   27.619   12.688   1.1078   12.688   1.1078 -0.000000 0.000000 
1 1 1  -19    0   39 f   5.6032   1.8751   41.152   18.745   41.152   18.745   0.0000   0.0000   5.6032   1.8751   5.6032   1.8751 -0.000000 0.000000 
1 1 1  -19    0   40 o   23.904   0.9385  578.971   44.713  578.971   44.713   0.0000   0.0000   23.904   0.9385   23.904   0.9385 -0.000000 0.000000 
1 1 1  -19    0   41 o   20.864   0.9271  442.268   38.512  442.268   38.512   0.0000   0.0000   20.864   0.9271   20.864   0.9271 -0.000000 0.000000 
1 1 1  -19    0   42 o   5.8797   1.4222   46.772   15.096   49.618   20.194   43.168   22.728   6.2656   1.8531   5.4939   2.1578 -0.000000 0.000000 
1 1 1  -19    0   43 o   10.501   0.9076  120.172   17.596  136.102   23.715  100.660   26.247   11.427   1.0585   9.5755   1.4745 -0.000000 0.000000 
1 1 1  -19    0   44 o   11.875   0.8025  148.998   18.316  155.984   24.316  139.837   27.845   12.265   1.0069   11.485   1.2498 -0.000000 0.000000 
1 1 1  -19    0   45 o   4.7363   1.3461   33.881   14.349   46.672   19.142   17.477   21.678   6.0138   1.8236   3.4587   1.9806 -0.000000 0.000000 
1 1 1  -19    0   46 o   7.9385   1.1652   76.670   15.458   87.331   20.180   61.534   24.046   8.9900   1.1785   6.8870   2.0104 -0.000000 0.000000 
1 1 1  -19    0   47 f   12.257   0.8010  162.541   18.625  178.895   24.655  140.804   28.424   13.108   0.9520   11.406   1.2884 -0.000000 0.000000 
1 1 1  -19    0   48 o   5.0995   1.3998   36.975   13.836   27.527   17.840   51.235   21.918   4.1298   1.9325   6.0693   2.0258 -0.000000 0.000000 
1 1 1  -19    0   49 f   8.2670   1.0734   78.413   15.781   66.345   20.869   94.532   24.118   7.4198   1.6033   9.1142   1.4276 -0.000000 0.000000 
1 1 1  -19    0   50 o   9.5278   0.9817  104.369   16.704  109.009   21.505   97.312   26.522   10.006   1.1094   9.0490   1.6200 -0.000000 0.000000 
1 1 1  -19    1    1 o   34.638   0.8056  1202.49   55.808  1214.34   78.939  1190.65   78.908   34.809   1.1339   34.467   1.1447 0.3418922 1.611239 
1 1 1  -19    1    2 o   29.879   0.7708  895.010   46.027  854.355   65.072  935.717   65.113   29.198   1.1143   30.560   1.0653 -1.361496 1.541648 
1 1 1  -19    1    3 o   10.734   0.9422  116.698   19.959   95.457   28.341  137.598   28.113   9.7525   1.4530   11.716   1.1998 -1.963218 1.884361 
1 1 1  -19    1    4 o   35.452   0.8044  1260.16   56.997  1315.41   80.663  1205.07   80.550   36.230   1.1132   34.674   1.1615 1.556110 1.608849 
1 1 1  -19    1    5 o   27.769   0.7587  772.452   42.120  778.988   60.568  766.331   58.614   27.882   1.0862   27.656   1.0597 0.2260761 1.517475 
1 1 1  -19    1    6 o   50.764   0.9600  2585.28   97.468  2565.50  137.527  2605.25  138.155   50.569   1.3598   50.960   1.3555 -0.3907547 1.920031 
1 1 1  -19    1    7 o   70.481   1.0410  4988.92  138.077  4980.42  239.895  4993.13  168.849   70.390   1.7040   70.572   1.1963 -0.1819000 2.082032 
1 1 1  -19    1    8 o   66.288   0.9689  4334.62  121.706  4640.85  212.000  4184.09  148.640   67.971   1.5595   64.606   1.1504 3.365631 1.937867 
1 1 1  -19    1    9 o   42.591   0.7445  1819.30   59.392  1814.06  104.126  1821.83   72.308   42.529   1.2242   42.653   0.8476 -0.1234322 1.488979 
1 1 1  -19    1   10 o   50.750   0.6631  2580.23   67.306  2547.51   94.970  2613.24   95.401   50.427   0.9417   51.074   0.9340 -0.6470871 1.326276 
1 1 1  -19    1   11 f   49.162   0.6461  2421.29   63.524  2393.38   89.761  2449.30   89.912   48.878   0.9182   49.446   0.9092 -0.5685883 1.292180 
1 1 1  -19    1   12 o   68.755   0.8223  4741.30  113.070  4763.26  159.865  4719.32  159.945   68.915   1.1599   68.596   1.1659 0.3196411 1.644537 
1 1 1  -19    1   13 o   30.444   0.5043  927.914   30.708  927.728   43.398  928.100   43.458   30.441   0.7128   30.447   0.7137 -0.6063461E-02 1.008676 
1 1 1  -19    1   14 o   35.857   0.5349  1288.21   38.322  1220.35   54.134  1356.39   54.258   34.908   0.7754   36.805   0.7371 -1.896931 1.069823 
1 1 1  -19    1   15 o   23.555   0.4677  555.633   22.022  534.245   31.133  577.051   31.156   23.100   0.6739   24.009   0.6488 -0.9086170 0.9354532 
1 1 1  -19    1   16 o   21.694   0.4603  471.159   19.969  464.979   28.210  477.366   28.271   21.551   0.6545   21.837   0.6473 -0.2854252 0.9205227 
1 1 1  -19    1   17 f   60.568   0.7388  3679.80   89.491  3732.97  126.536  3626.59  126.582   61.007   1.0371   60.129   1.0526 0.8782310 1.477649 
1 1 1  -19    1   18 o   23.493   0.4597  552.988   21.576  522.656   30.446  583.591   30.581   22.844   0.6664   24.141   0.6334 -1.296736 0.9193667 
1 1 1  -19    1   19 o   69.698   0.8237  4883.34  114.823  4900.79  162.328  4865.87  162.440   69.823   1.1624   69.573   1.1674 0.2507172 1.647444 
1 1 1  -19    1   20 o   2.7676   0.8285  -0.0621   8.0158   3.2409   11.279  -3.4328   11.394   2.9616   1.2074   2.5736   1.1348 0.3880231 1.656985 
1 1 1  -19    1   21 f   33.209   0.5041  1105.43   33.476  1117.58   47.256  1093.19   47.429   33.392   0.7076   33.025   0.7181 0.3674507 1.008124 
1 1 1  -19    1   22 o   16.225   0.4515  263.979   14.641  275.656   20.671  252.224   20.740   16.586   0.6231   15.864   0.6537 0.7222033 0.9030992 
1 1 1  -19    1   23 o   15.459   0.4517  239.552   13.958  249.801   19.830  229.487   19.652   15.787   0.6280   15.130   0.6494 0.6567221 0.9034177 
1 1 1  -19    1   24 o   21.147   0.4431  448.402   18.739  457.670   26.433  439.040   26.568   21.368   0.6185   20.927   0.6348 0.4407368 0.8862994 
1 1 1  -19    1   25 o   38.268   0.5401  1470.19   41.331  1446.96   58.354  1493.58   58.550   37.963   0.7686   38.572   0.7590 -0.6086617 1.080139 
1 1 1  -19    1   26 o   12.251   0.4800  150.846   11.721  135.957   16.533  165.889   16.619   11.641   0.7101   12.862   0.6460 -1.221369 0.9600447 
1 1 1  -19    1   27 o   13.867   0.4635  193.378   12.807  211.994   18.102  174.719   18.123   14.539   0.6225   13.195   0.6867 1.344077 0.9269072 
1 1 1  -19    1   28 o   18.120   0.4436  329.475   16.071  319.434   22.691  339.583   22.764   17.842   0.6359   18.398   0.6187 -0.5557880 0.8871673 
1 1 1  -19    1   29 o   8.7686   0.5665   77.273   9.9345   77.897   14.032   76.645   14.067   8.8043   0.7969   8.7328   0.8054 0.7151222E-01 1.133004 
1 1 1  -19    1   30 o   42.638   0.5775  1829.25   49.244  1812.19   69.606  1846.34   69.676   42.438   0.8201   42.838   0.8132 -0.4001312 1.154952 
1 1 1  -19    1   31 o   21.949   0.4526  483.849   19.864  494.194   28.054  473.446   28.131   22.185   0.6323   21.713   0.6478 0.4728851 0.9052033 
1 1 1  -19    1   32 o   40.999   0.5676  1692.59   46.540  1710.06   65.807  1675.12   65.829   41.212   0.7984   40.786   0.8070 0.4262199 1.135213 
1 1 1  -19    1   33 o   13.546   0.4825  184.544   13.060  193.077   18.467  176.005   18.472   13.861   0.6661   13.231   0.6981 0.6301546 0.9649058 
1 1 1  -19    1   34 o   20.807   0.4605  435.034   19.160  445.492   27.204  424.741   26.990   21.056   0.6460   20.558   0.6564 0.4978485 0.9209725 
1 1 1  -19    1   35 o   9.5045   0.6996   82.195   12.594  125.643   22.602   62.629   15.167   11.139   1.0145   7.8695   0.9637 3.269946 1.399230 
1 1 1  -19    1   36 o   24.325   0.6787  599.029   33.017  591.434   46.830  606.536   46.558   24.169   0.9688   24.482   0.9509 -0.3121605 1.357470 
1 1 1  -19    1   37 o   13.366   0.7504  182.111   19.920  156.622   27.987  208.281   28.359   12.401   1.1284   14.331   0.9894 -1.929651 1.500778 
1 1 1  -19    1   38 o   4.7065   1.1703   18.996   14.464   31.432   20.270   6.0950   20.645   5.4699   1.6859   3.9431   1.6236 1.526806 2.340530 
1 1 1  -19    1   39 o   16.374   0.6808  270.266   22.294  270.266   22.294   0.0000   0.0000   16.374   0.6808  ?   ?       ?      ? 
1 1 1  -19    1   40 o   10.335   0.7851  110.385   15.959  133.642   22.661   87.500   22.479   11.450   0.9896   9.2196   1.2191 2.230400 1.570192 
1 1 1  -19    1   41 o   20.532   0.6548  430.308   26.863  408.984   37.918  451.797   38.063   20.011   0.9474   21.052   0.9040 -1.041008 1.309538 
1 1 1  -19    1   42 o   7.1888   0.8713   50.396   11.716   85.841   19.372   29.955   14.712   9.1303   1.0609   5.2473   1.3825 3.883014 1.742638 
1 1 1  -19    1   43 o   9.3787   0.6127   90.222   11.448   99.257   16.201   81.210   16.180   9.8597   0.8216   8.8978   0.9092 0.9618464 1.225404 
1 1 1  -19    1   44 o   12.621   0.5311  162.451   13.398  165.292   18.744  159.484   19.158   12.739   0.7357   12.503   0.7661 0.2354393 1.062172 
1 1 1  -19    1   45 o   17.718   0.4848  319.995   17.156  300.244   24.209  339.918   24.315   17.159   0.7054   18.277   0.6652 -1.118158 0.9695953 
1 1 1  -19    1   46 o   4.6881   0.9775   24.573   9.8428   27.619   13.897   21.506   13.943   4.9536   1.3609   4.4227   1.4035 0.5308890 1.954963 
1 1 1  -19    1   47 o   2.2282   0.7427 -13.2782   8.7447  -6.1263   12.387 -20.3841   12.347   2.4743   1.1288   1.9822   0.9657 0.4920927 1.485498 
1 1 1  -19    1   48 o   8.9339   0.6172   83.808   11.021   87.087   15.576   80.519   15.596   9.1179   0.8541   8.7498   0.8912 0.3681536 1.234431 
1 1 1  -19    1   49 o   9.9105   0.5933  103.440   11.753  108.196   16.884   98.969   16.369   10.135   0.8329   9.6860   0.8450 0.4489031 1.186517 
1 1 1  -19    1   50 f   4.1157   0.8745   10.772   10.222   42.019   15.784 -11.8048   13.417   5.9124   1.3627   2.3189   1.0964 3.593440 1.749021 
1 1 1  -19    2    1 o   45.322   0.7795  2048.62   66.556  2087.59  115.994  2029.49   81.264   45.626   1.2712   45.018   0.9026 0.6079216 1.558996 
1 1 1  -19    2    2 o   50.807   0.8280  2569.71   79.380  2640.76  138.189  2534.72   96.975   51.308   1.3467   50.305   0.9639 1.002167 1.656071 
1 1 1  -19    2    3 o   44.879   0.9016  2020.66   80.873  1934.99  114.317  2106.49  114.425   43.924   1.3013   45.835   1.2482 -1.910610 1.803190 
1 1 1  -19    2    4 o   15.263   0.6705  238.389   19.127  218.732   32.926  248.401   23.498   14.774   1.1143   15.753   0.7458 -0.9794893 1.340900 
1 1 1  -19    2    5 o   35.087   0.6924  1228.96   45.367  1244.91   80.320  1221.48   54.977   35.243   1.1395   34.931   0.7869 0.3124466 1.384828 
1 1 1  -19    2    6 o   52.936   0.8255  2749.90   83.009  2995.45  144.365  2628.63  101.459   54.646   1.3209   51.226   0.9903 3.420670 1.650906 
1 1 1  -19    2    7 f   15.946   0.7181  263.870   20.546  233.672   37.622  276.705   24.526   15.265   1.2323   16.626   0.7376 -1.360916 1.436144 
1 1 1  -19    2    8 o   56.868   0.8693  3195.40   93.586  3390.05  163.027  3099.73  114.295   58.116   1.4026   55.620   1.0275 2.496254 1.738672 
1 1 1  -19    2    9 o   38.087   0.6959  1442.70   49.886  1485.09   87.310  1422.15   60.785   38.487   1.1343   37.687   0.8064 0.8005486 1.391726 
1 1 1  -19    2   10 o   25.102   0.6161  636.022   29.111  616.341   50.170  646.011   35.743   24.800   1.0115   25.404   0.7035 -0.6039944 1.232102 
1 1 1  -19    2   11 o   47.086   0.6282  2220.90   59.159  2216.60   83.547  2225.23   83.780   47.041   0.8880   47.132   0.8888 -0.9147263E-01 1.256394 
1 1 1  -19    2   12 o   33.846   0.5256  1147.01   35.576  1130.90   50.300  1163.15   50.323   33.608   0.7483   34.085   0.7382 -0.4763489 1.051173 
1 1 1  -19    2   13 o   41.400   0.5789  1716.56   47.932  1728.31   67.787  1704.81   67.785   41.542   0.8159   41.258   0.8215 0.2838058 1.157806 
1 1 1  -19    2   14 o   9.8089   0.5773   97.260   11.204   82.147   16.022  111.724   15.674   9.0549   0.8847   10.563   0.7419 -1.507985 1.154631 
1 1 1  -19    2   15 o   93.053   1.0583  8708.44  196.962  8682.81  278.513  8734.08  278.579   92.916   1.4987   93.191   1.4947 -0.2753906 2.116661 
1 1 1  -19    2   16 o   65.387   0.7854  4289.17  102.705  4242.08  145.136  4336.40  145.359   65.026   1.1160   65.747   1.1054 -0.7208939 1.570793 
1 1 1  -19    2   17 o   63.469   0.7659  4041.76   97.221  4041.86  137.364  4041.65  137.620   63.470   1.0821   63.468   1.0842 0.2071381E-02 1.531801 
1 1 1  -19    2   18 o   40.153   0.5571  1615.80   44.730  1588.66   63.205  1643.02   63.311   39.814   0.7937   40.491   0.7818 -0.6767540 1.114105 
1 1 1  -19    2   19 o   24.352   0.4601  594.019   22.410  594.395   31.726  593.645   31.660   24.360   0.6512   24.345   0.6502 0.1531410E-01 0.9202393 
1 1 1  -19    2   20 o   19.671   0.4461  387.583   17.542  373.682   24.710  401.707   24.906   19.314   0.6397   20.027   0.6218 -0.7120838 0.8921070 
1 1 1  -19    2   21 o   12.048   0.4907  145.469   11.821  140.467   16.646  150.557   16.789   11.838   0.7031   12.257   0.6849 -0.4184990 0.9814931 
1 1 1  -19    2   22 o   18.361   0.4418  338.013   16.215  350.731   22.869  325.154   22.995   18.710   0.6111   18.013   0.6383 0.6967125 0.8836980 
1 1 1  -19    2   23 o   18.242   0.4410  333.593   16.086  340.042   22.675  327.061   22.822   18.420   0.6155   18.064   0.6317 0.3560543 0.8819922 
1 1 1  -19    2   24 o   32.780   0.5000  1077.92   32.777  1075.95   46.238  1079.92   46.470   32.750   0.7059   32.810   0.7082 -0.6009674E-01 0.9999208 
1 1 1  -19    2   25 o   11.345   0.4882  129.078   11.073  127.621   15.412  130.633   15.920   11.279   0.6832   11.411   0.6976 -0.1315346 0.9764177 
1 1 1  -19    2   26 o   7.8380   0.6014   61.806   9.4054   56.783   13.267   66.881   13.336   7.5161   0.8826   8.1600   0.8171 -0.6439233 1.202767 
1 1 1  -19    2   27 o   19.454   0.4421  379.599   17.201  381.741   24.258  377.432   24.395   19.510   0.6217   19.399   0.6288 0.1110477 0.8842203 
1 1 1  -19    2   28 o   16.161   0.4451  261.915   14.374  247.084   20.091  277.466   20.573   15.692   0.6402   16.631   0.6185 -0.9386711 0.8901544 
1 1 1  -19    2   29 o   26.064   0.4623  681.567   24.092  663.749   33.972  699.595   34.171   25.720   0.6604   26.407   0.6470 -0.6871700 0.9245318 
1 1 1  -19    2   30 o   15.045   0.4563  227.281   13.727  230.405   19.349  224.115   19.479   15.150   0.6386   14.940   0.6519 0.2094584 0.9125322 
1 1 1  -19    2   31 o   17.189   0.4519  296.686   15.532  289.081   21.887  304.400   22.044   16.966   0.6450   17.412   0.6330 -0.4451103 0.9037596 
1 1 1  -19    2   32 o   23.704   0.4594  564.459   21.780  568.406   30.729  560.474   30.875   23.788   0.6459   23.620   0.6536 0.1678391 0.9188833 
1 1 1  -19    2   33 o   7.6976   0.6516   59.844   10.026   58.336   14.289   61.306   14.070   7.6006   0.9400   7.7946   0.9026 -0.1940627 1.303139 
1 1 1  -19    2   34 o   20.833   0.4594  436.117   19.139  428.754   27.023  443.527   27.110   20.655   0.6541   21.010   0.6452 -0.3542385 0.9187750 
1 1 1  -19    2   35 o   12.419   0.6321  155.475   14.670  156.505   25.871  154.987   17.810   12.428   1.0408   12.410   0.7175 0.1764774E-01 1.264215 
1 1 1  -19    2   36 o   22.091   0.5686  482.070   23.731  522.891   41.687  462.499   28.865   22.740   0.9166   21.441   0.6731 1.298956 1.137181 
1 1 1  -19    2   37 o   13.512   0.7447  185.903   20.082  196.114   28.097  175.240   28.712   13.900   1.0107   13.123   1.0940 0.7771769 1.489358 
1 1 1  -19    2   38 o   23.625   0.6692  562.127   31.621  562.127   31.621   0.0000   0.0000   23.625   0.6692  ?   ?       ?      ? 
1 1 1  -19    2   39 o   5.0809   1.3355   27.581   13.750   27.581   13.750   0.0000   0.0000   5.0809   1.3355  ?   ?       ?      ? 
1 1 1  -19    2   40 f   6.7491   1.0082   50.298   13.692   25.954   19.625   73.386   19.112   5.0393   1.6703   8.4589   1.1297 -3.419642 2.016476 
1 1 1  -19    2   41 o   7.0675   1.0131   54.033   13.829   60.148   19.811   48.222   19.312   7.4846   1.3741   6.6503   1.4890 0.8343744 2.026153 
1 1 1  -19    2   42 o   20.719   0.5868  441.736   22.998  422.483   39.036  451.971   28.463   20.306   0.9612   21.132   0.6734 -0.8263493 1.173631 
1 1 1  -19    2   43 o   13.500   0.5217  185.622   14.062  197.465   19.827  173.637   19.946   13.942   0.7110   13.058   0.7637 0.8838854 1.043499 
1 1 1  -19    2   44 o   11.478   0.5493  134.530   12.602  129.355   17.801  139.730   17.842   11.252   0.7910   11.704   0.7623 -0.4514093 1.098528 
1 1 1  -19    2   45 f   12.900   0.5286  170.100   13.633  171.417   19.574  168.859   18.999   12.945   0.7560   12.855   0.7390 0.9054852E-01 1.057213 
1 1 1  -19    2   46 o   5.8334   0.8867   37.863   10.269   46.991   14.345   28.270   14.707   6.6689   1.0755   4.9978   1.4100 1.671110 1.773410 
1 1 1  -19    2   47 o   3.4870   0.9500   10.240   9.3825   12.320   13.468   8.2783   13.079   3.6412   1.3663   3.3328   1.3202 0.3083837 1.899945 
1 1 1  -19    2   48 o   6.8696   0.7800   52.045   10.310   59.776   14.353   43.802   14.821   7.5090   0.9557   6.2301   1.2331 1.278820 1.560072 
1 1 1  -19    2   49 o   3.2246   0.9256   3.7326   9.4984   16.498   15.446  -4.0306   12.045   3.9521   1.4671   2.4971   1.1289 1.454986 1.851115 
1 1 1  -19    2   50 o   3.7164   1.0515  -7.0835   11.403   40.197   24.325 -20.4009   12.910   5.4214   1.8598   2.0115   0.9816 3.409954 2.102966 
1 1 1  -19    3    1 f   52.229   0.8411  2712.22   82.981  2803.25  144.336  2667.27  101.417   52.858   1.3653   51.601   0.9827 1.256630 1.682206 
1 1 1  -19    3    2 o   42.399   0.7503  1791.07   59.945  1831.56  104.522  1771.23   73.176   42.740   1.2228   42.058   0.8699 0.6823807 1.500646 
1 1 1  -19    3    3 o   5.8483   1.1262   28.633   13.370   57.523   24.250   16.016   16.026   7.4202   1.6739   4.2764   1.5070 3.143865 2.252320 
1 1 1  -19    3    4 o   34.241   0.6843  1174.21   43.980  1174.80   76.857  1173.93   53.628   34.237   1.1224   34.244   0.7830 -0.6809235E-02 1.368560 
1 1 1  -19    3    5 o   72.463   1.0469  5192.36  143.867  5518.02  249.765  5030.67  175.995   74.095   1.6854   70.830   1.2424 3.265945 2.093845 
1 1 1  -19    3    6 o   40.635   0.7214  1634.88   55.282  1712.49   96.778  1597.29   67.353   41.331   1.1708   39.940   0.8432 1.390434 1.442790 
1 1 1  -19    3    7 o   30.493   0.6725  945.905   38.009  892.205   66.988  971.401   46.158   29.834   1.1227   31.151   0.7409 -1.316858 1.345092 
1 1 1  -19    3    8 o   47.042   0.7872  2218.94   69.535  2216.62  121.362  2220.08   84.841   47.004   1.2910   47.080   0.9010 -0.7621384E-01 1.574327 
1 1 1  -19    3    9 o   79.913   1.1515  6430.15  173.160  6394.05  300.521  6448.08  211.867   79.670   1.8860   80.155   1.3216 -0.4849701 2.302982 
1 1 1  -19    3   10 o   27.078   0.6340  745.050   32.050  704.529   55.770  765.031   39.162   26.512   1.0518   27.644   0.7083 -1.132778 1.268079 
1 1 1  -19    3   11 o   85.167   1.2179  7333.78  194.923  7200.89  338.035  7399.98  238.584   84.491   2.0004   85.843   1.3897 -1.351883 2.435736 
1 1 1  -19    3   12 o   37.819   0.5537  1432.23   41.879  1408.34   59.141  1456.27   59.310   37.502   0.7885   38.135   0.7776 -0.6335144 1.107446 
1 1 1  -19    3   13 o   41.319   0.5774  1709.91   47.709  1691.13   67.386  1728.79   67.556   41.091   0.8200   41.547   0.8130 -0.4555435 1.154701 
1 1 1  -19    3   14 o   29.418   0.4942  866.437   29.076  856.896   41.042  876.050   41.199   29.255   0.7015   29.580   0.6964 -0.3254204 0.9884323 
1 1 1  -19    3   15 o   17.975   0.4639  323.820   16.648  345.736   23.541  301.894   23.547   18.584   0.6334   17.365   0.6780 1.219561 0.9278036 
1 1 1  -19    3   16 o   46.194   0.6115  2138.11   56.495  2142.25   79.769  2133.94   80.022   46.239   0.8626   46.149   0.8670 0.9033966E-01 1.222995 
1 1 1  -19    3   17 o   23.699   0.4619  562.317   21.894  554.978   30.812  569.801   31.115   23.543   0.6544   23.855   0.6522 -0.3124371 0.9238758 
1 1 1  -19    3   18 o   36.193   0.5283  1312.62   38.241  1313.59   53.980  1311.64   54.182   36.207   0.7454   36.180   0.7488 0.2727509E-01 1.056582 
1 1 1  -19    3   19 o   42.240   0.5745  1788.88   48.533  1764.99   68.491  1812.97   68.782   41.957   0.8162   42.524   0.8087 -0.5674324 1.149028 
1 1 1  -19    3   20 o   3.8133   0.9131   13.489   8.3176   15.503   11.876   11.550   11.653   3.9933   1.2982   3.6332   1.2845 0.3600299 1.826295 
1 1 1  -19    3   21 o   17.769   0.4456  316.396   15.828  305.658   22.375  327.154   22.394   17.466   0.6405   18.071   0.6196 -0.6048679 0.8911777 
1 1 1  -19    3   22 f   6.2581   0.7043   39.374   8.8140   39.192   12.540   39.553   12.392   6.2435   1.0042   6.2727   0.9877 -0.2919102E-01 1.408573 
1 1 1  -19    3   23 o   21.975   0.4450  483.911   19.553  473.390   27.439  494.765   27.871   21.732   0.6313   22.218   0.6272 -0.4855595 0.8899180 
1 1 1  -19    3   24 o   16.397   0.4437  269.448   14.549  264.363   20.317  274.801   20.845   16.239   0.6256   16.556   0.6295 -0.3172112 0.8874953 
1 1 1  -19    3   25 o   14.820   0.4528  220.241   13.419  220.846   18.845  219.619   19.111   14.841   0.6349   14.799   0.6457 0.4198647E-01 0.9055516 
1 1 1  -19    3   26 o   7.9825   0.5812   64.220   9.2124   54.972   12.938   73.730   13.120   7.3953   0.8748   8.5698   0.7655 -1.174476 1.162408 
1 1 1  -19    3   27 o   26.301   0.4621  693.954   24.304  674.787   34.174  713.571   34.573   25.933   0.6589   26.669   0.6482 -0.7362995 0.9242706 
1 1 1  -19    3   28 o   20.986   0.4448  441.814   18.666  431.437   26.248  452.433   26.551   20.736   0.6329   21.236   0.6252 -0.4994526 0.8895940 
1 1 1  -19    3   29 o   38.253   0.5421  1469.98   41.473  1458.50   58.557  1481.54   58.745   38.103   0.7684   38.403   0.7648 -0.3005600 1.084184 
1 1 1  -19    3   30 o   29.934   0.4862  900.158   29.108  896.812   41.098  903.526   41.233   29.878   0.6878   29.990   0.6874 -0.1116867 0.9724221 
1 1 1  -19    3   31 o   14.521   0.4685  211.710   13.586  196.510   18.978  227.687   19.457   13.985   0.6785   15.057   0.6461 -1.071896 0.9369263 
1 1 1  -19    3   32 o   18.119   0.4513  329.813   16.342  344.928   23.182  314.883   23.040   18.533   0.6254   17.704   0.6507 0.8286362 0.9025435 
1 1 1  -19    3   33 o   6.2408   0.7882   40.342   9.5002   31.064   13.183   50.366   13.703   5.4217   1.2424   7.0599   0.9705 -1.638201 1.576497 
1 1 1  -19    3   34 o   12.031   0.5079  145.714   12.209  152.680   17.230  138.688   17.303   12.322   0.6992   11.740   0.7370 0.5818291 1.015851 
1 1 1  -19    3   35 o   15.389   0.5900  237.832   17.042  241.889   29.880  235.875   20.747   15.463   0.9662   15.314   0.6774 0.1485605 1.179965 
1 1 1  -19    3   36 o   25.054   0.5885  634.635   27.678  630.074   48.223  636.875   33.799   24.947   0.9665   25.161   0.6717 -0.2142277 1.176973 
1 1 1  -19    3   37 o   5.2909   1.1787   28.402   14.579   39.648   20.123   15.979   21.150   6.0720   1.6250   4.5097   1.7078 1.562276 2.357357 
1 1 1  -19    3   38 o   12.475   0.7320  156.970   18.264  156.970   18.264   0.0000   0.0000   12.475   0.7320  ?   ?       ?      ? 
1 1 1  -19    3   39 o   13.852   0.7109  193.615   19.696  193.615   19.696   0.0000   0.0000   13.852   0.7109  ?   ?       ?      ? 
1 1 1  -19    3   40 o   8.2972   0.9014   72.087   14.532   82.178   20.815   62.491   20.297   8.9413   1.1640   7.6530   1.3767 1.288298 1.802844 
1 1 1  -19    3   41 o   20.327   0.5835  421.530   22.473  415.048   38.327  424.927   27.742   20.153   0.9509   20.500   0.6766 -0.3472042 1.167050 
1 1 1  -19    3   42 f   4.0250   0.9797   14.841   10.908  -6.2457   18.877   25.411   13.365   3.2033   1.4335   4.8466   1.3358 -1.643251 1.959450 
1 1 1  -19    3   43 o   14.660   0.6013  220.486   16.825  217.493   28.247  222.132   20.946   14.532   0.9719   14.787   0.7082 -0.2551470 1.202571 
1 1 1  -19    3   44 o   7.2275   0.7243   54.252   10.446   57.892   14.707   50.545   14.840   7.4829   0.9827   6.9722   1.0642 0.5106845 1.448516 
1 1 1  -19    3   45 f   6.2667   0.9496   46.925   11.481   28.484   18.803   57.888   14.498   5.0667   1.6322   7.4667   0.9708 -2.400074 1.899136 
1 1 1  -19    3   46 o   4.0250   1.0515   15.348   10.877   17.536   18.039   14.097   13.634   4.2425   1.5833   3.8076   1.3841 0.4349530 2.103036 
1 1 1  -19    3   47 o   8.8363   0.7611   83.615   12.857   82.238   21.401   84.393   16.082   8.6933   1.2309   8.9794   0.8955 -0.2860851 1.522198 
1 1 1  -19    3   48 o   6.4345   0.9327   47.366   11.473   44.916   18.509   48.895   14.621   6.1377   1.5166   6.7313   1.0861 -0.5935884 1.865349 
1 1 1  -19    3   49 o   5.0220   1.0931   33.158   11.930   15.295   27.249   37.395   13.270   4.3238   1.8286   5.7202   1.1983 -1.396411 2.186246 
1 1 1  -19    3   50 o   8.6405   0.7061   80.164   12.089   96.695   18.366   67.527   16.058   9.4317   0.9736   7.8493   1.0229 1.582398 1.412157 
1 1 1  -19    4    1 o   31.433   0.6780  992.211   39.993  982.650   69.742  996.896   48.817   31.311   1.1137   31.556   0.7735 -0.2451801 1.355973 
1 1 1  -19    4    2 o   13.313   0.7232  173.501   18.185  189.796   32.036  165.754   22.088   13.759   1.1641   12.866   0.8584 0.8935909 1.446402 
1 1 1  -19    4    3 o   29.111   0.6500  841.393   35.633  870.494   62.378  827.297   43.413   29.474   1.0582   28.748   0.7551 0.7260704 1.299968 
1 1 1  -19    4    4 o   61.205   0.9352  3731.40  108.032  3838.84  187.986  3678.41  132.007   61.826   1.5203   60.583   1.0895 1.242889 1.870343 
1 1 1  -19    4    5 o   43.700   0.7637  1918.04   62.629  1901.75  109.234  1926.02   76.442   43.545   1.2543   43.855   0.8715 -0.3104401 1.527334 
1 1 1  -19    4    6 f   42.274   0.7440  1787.24   59.084  1801.57  103.291  1780.27   72.032   42.384   1.2185   42.164   0.8542 0.2206879 1.488096 
1 1 1  -19    4    7 f   10.431   0.8629  105.047   16.306  118.780   31.239   99.904   19.117   10.876   1.4361   9.9860   0.9572 0.8902168 1.725874 
1 1 1  -19    4    8 o   56.672   0.8996  3264.40   95.318  3102.34  165.580  3344.72  116.571   55.571   1.4898   57.773   1.0089 -2.201569 1.799264 
1 1 1  -19    4    9 o   74.003   1.1006  5579.26  152.337  5290.30  264.181  5723.21  186.459   72.478   1.8225   75.529   1.2344 -3.051369 2.201166 
1 1 1  -19    4   10 o   20.387   0.6158  418.289   23.680  410.324   40.782  422.341   29.086   20.234   1.0077   20.540   0.7080 -0.3055992 1.231612 
1 1 1  -19    4   11 o   18.151   0.6035  325.512   20.801  344.079   35.979  316.190   25.493   18.530   0.9708   17.772   0.7172 0.7584934 1.207029 
1 1 1  -19    4   12 o   38.168   0.6872  1459.86   49.287  1460.13   85.943  1459.73   60.164   38.157   1.1262   38.179   0.7879 -0.2280807E-01 1.374449 
1 1 1  -19    4   13 o   13.282   0.5004  176.613   13.291  181.503   18.906  171.836   18.687   13.464   0.7021   13.101   0.7132 0.3637066 1.000817 
1 1 1  -19    4   14 o   49.940   0.6460  2499.30   64.519  2506.28   91.119  2492.29   91.369   50.010   0.9110   49.870   0.9161 0.1403885 1.291947 
1 1 1  -19    4   15 o   22.394   0.4627  502.038   20.724  496.916   29.204  507.235   29.414   22.279   0.6554   22.510   0.6534 -0.2302113 0.9254476 
1 1 1  -19    4   16 o   23.584   0.4635  556.839   21.849  532.413   30.730  581.810   31.071   23.060   0.6663   24.107   0.6444 -1.046963 0.9269618 
1 1 1  -19    4   17 o   31.750   0.5002  1009.62   31.756  976.736   44.667  1043.23   45.157   31.227   0.7152   32.273   0.6996 -1.046539 1.000487 
1 1 1  -19    4   18 o   8.6557   0.5760   74.946   9.9206   65.050   13.690   85.890   14.396   8.0543   0.8498   9.2570   0.7776 -1.202771 1.151907 
1 1 1  -19    4   19 o   29.860   0.4855  893.482   28.972  851.539   40.801  936.141   41.147   29.152   0.6998   30.569   0.6730 -1.416147 0.9709057 
1 1 1  -19    4   20 o   18.601   0.4473  346.536   16.603  316.033   23.198  378.567   23.772   17.761   0.6531   19.441   0.6114 -1.680155 0.8946012 
1 1 1  -19    4   21 o   20.041   0.4465  402.457   17.893  404.057   25.120  400.810   25.492   20.082   0.6254   20.000   0.6373 0.8158112E-01 0.8929209 
1 1 1  -19    4   22 o   20.427   0.4435  418.106   18.116  409.835   25.454  426.598   25.791   20.222   0.6294   20.632   0.6250 -0.4097023 0.8869807 
1 1 1  -19    4   23 o   13.854   0.4566  192.513   12.641  194.676   17.581  190.197   18.190   13.936   0.6308   13.773   0.6603 0.1628723 0.9132059 
1 1 1  -19    4   24 o   30.352   0.4843  924.166   29.394  934.275   41.444  913.933   41.697   30.519   0.6790   30.184   0.6907 0.3356819 0.9685526 
1 1 1  -19    4   25 o   23.821   0.4519  568.702   21.523  548.616   30.107  589.694   30.779   23.391   0.6436   24.251   0.6346 -0.8608131 0.9038261 
1 1 1  -19    4   26 o   19.422   0.4428  378.280   17.200  381.971   24.244  374.540   24.405   19.518   0.6211   19.326   0.6314 0.1916523 0.8856643 
1 1 1  -19    4   27 o   8.4187   0.5666   71.609   9.4893   76.819   13.107   65.869   13.756   8.7449   0.7494   8.0925   0.8499 0.6524191 1.133136 
1 1 1  -19    4   28 o   20.257   0.4419  411.749   17.896  395.520   25.242  428.149   25.375   19.855   0.6357   20.660   0.6141 -0.8050175 0.8838606 
1 1 1  -19    4   29 o   34.769   0.5160  1214.06   35.884  1212.02   50.588  1216.12   50.908   34.740   0.7281   34.798   0.7315 -0.5801392E-01 1.032075 
1 1 1  -19    4   30 o   10.597   0.5179  112.950   10.946  102.564   15.346  123.709   15.618   10.098   0.7598   11.095   0.7038 -0.9967022 1.035725 
1 1 1  -19    4   31 f   36.991   0.5353  1376.39   39.600  1363.96   55.786  1389.01   56.222   36.823   0.7575   37.159   0.7565 -0.3368568 1.070565 
1 1 1  -19    4   32 o   18.237   0.4534  334.263   16.528  344.548   23.276  323.802   23.473   18.522   0.6283   17.953   0.6538 0.5694752 0.9067485 
1 1 1  -19    4   33 o   9.7940   0.5525   96.573   10.821   94.848   15.235   98.329   15.372   9.7054   0.7849   9.8825   0.7778 -0.1771107 1.104972 
1 1 1  -19    4   34 o   6.2704   0.9582   43.978   11.197   31.967   19.675   49.731   13.617   5.5273   1.6523   7.0136   0.9708 -1.486365 1.916381 
1 1 1  -19    4   35 o   15.942   0.5860  256.751   17.508  255.239   30.615  257.486   21.343   15.882   0.9638   16.001   0.6669 -0.1187592 1.172071 
1 1 1  -19    4   36 o   12.018   0.6703  151.557   14.741  132.110   25.935  160.838   17.917   11.396   1.1379   12.640   0.7088 -1.244250 1.340600 
1 1 1  -19    4   37 o   16.469   0.6745  273.652   22.156  293.081   32.849  257.438   30.009   16.999   0.9662   15.938   0.9415 1.061555 1.349020 
1 1 1  -19    4   38 o   23.439   0.9312  557.135   43.656  557.135   43.656   0.0000   0.0000   23.439   0.9312  ?   ?       ?      ? 
1 1 1  -19    4   39 o   6.6226   1.4921   47.292   19.289   47.292   19.289   0.0000   0.0000   6.6226   1.4921  ?   ?       ?      ? 
1 1 1  -19    4   40 o   6.1971   1.5493   41.873   19.151   41.873   19.151   0.0000   0.0000   6.1971   1.5493  ?   ?       ?      ? 
1 1 1  -19    4   41 o   3.7126   0.9361   9.8092   10.446 -12.6738   17.371   22.543   13.073   2.8298   1.3076   4.5954   1.3399 -1.765664 1.872269 
1 1 1  -19    4   42 o   25.747   0.5938  675.991   29.073  675.476   49.378  676.265   35.968   25.662   0.9621   25.832   0.6962 -0.1694794 1.187542 
1 1 1  -19    4   43 f   5.3869   0.9804   27.989   11.185   52.416   18.244   13.278   14.158   6.9333   1.3643   3.8406   1.4083 3.092714 1.960746 
1 1 1  -19    4   44 o   3.7232   1.0169   10.425   10.551   13.855   16.826   8.2035   13.544   4.0184   1.5229   3.4280   1.3481 0.5904126 2.033821 
1 1 1  -19    4   45 o   3.4153   0.9339   6.1042   10.328 -11.7694   16.542   17.522   13.221   2.7345   1.2680   4.0960   1.3714 -1.361494 1.867745 
1 1 1  -19    4   46 o   6.6929   0.9299   53.284   11.518   37.662   19.045   62.294   14.463   5.6680   1.6065   7.7177   0.9370 -2.049754 1.859772 
1 1 1  -19    4   47 o   8.9788   0.6168   84.264   11.069   87.465   15.636   81.048   15.672   9.1579   0.8537   8.7997   0.8905 0.3582344 1.233600 
1 1 1  -19    4   48 o   3.3413   0.8336   5.5932   8.6895 -12.0803   12.365   22.839   12.214   2.2235   1.0516   4.4591   1.2937 -2.235608 1.667236 
1 1 1  -19    4   49 o   4.2124   1.0210   19.889   10.140   23.341   16.447   17.773   12.879   4.4515   1.5292   3.9734   1.3534 0.4781404 2.042068 
1 1 1  -19    4   50 o   4.7366   0.9865   24.654   10.603   43.179   16.705   12.155   13.722   5.9435   1.4240   3.5297   1.3657 2.413797 1.973031 
1 1 1  -19    5    1 o   25.528   0.6426  644.888   30.970  676.403   54.108  629.532   37.769   25.979   1.0414   25.076   0.7531 0.9031773 1.285136 
1 1 1  -19    5    2 o   54.204   0.8746  2957.02   89.048  2917.71  154.823  2976.46  108.854   53.905   1.4361   54.503   0.9986 -0.5976448 1.749149 
1 1 1  -19    5    3 o   22.852   0.6305  516.324   27.112  542.725   47.716  503.737   32.947   23.272   1.0252   22.432   0.7344 0.8401165 1.261054 
1 1 1  -19    5    4 o   44.540   0.7588  1954.12   63.908  2092.49  111.810  1886.98   77.884   45.676   1.2240   43.405   0.8972 2.271084 1.517566 
1 1 1  -19    5    5 o   36.560   0.6856  1310.80   47.371  1424.76   83.254  1256.24   57.605   37.700   1.1042   35.420   0.8132 2.279743 1.371292 
1 1 1  -19    5    6 o   42.786   0.7473  1826.15   60.221  1860.58  104.991  1809.26   73.517   43.069   1.2189   42.503   0.8649 0.5659866 1.494536 
1 1 1  -19    5    7 o   51.347   0.8155  2607.46   79.199  2755.36  138.084  2534.95   96.682   52.396   1.3177   50.299   0.9611 2.096313 1.630952 
1 1 1  -19    5    8 o   44.313   0.7745  2003.09   63.962  1871.96  111.264  2067.81   78.169   43.189   1.2881   45.437   0.8602 -2.247948 1.548914 
1 1 1  -19    5    9 o   38.617   0.7057  1505.21   51.228  1462.72   88.590  1526.56   62.790   38.190   1.1599   39.044   0.8041 -0.8540573 1.411337 
1 1 1  -19    5   10 o   29.887   0.6338  894.328   35.682  896.228   61.946  893.384   43.650   29.902   1.0358   29.872   0.7306 0.2980423E-01 1.267574 
1 1 1  -19    5   11 o   44.178   0.7511  1969.65   62.332  1918.65  108.015  1995.12   76.322   43.727   1.2351   44.630   0.8551 -0.9028854 1.502194 
1 1 1  -19    5   12 o   38.233   0.6780  1448.94   48.961  1513.41   85.397  1417.36   59.757   38.847   1.0991   37.620   0.7942 1.227104 1.356071 
1 1 1  -19    5   13 o   29.069   0.6187  852.286   33.579  830.699   58.888  862.686   40.876   28.784   1.0229   29.354   0.6963 -0.5695992 1.237402 
1 1 1  -19    5   14 o   61.323   0.7484  3771.55   91.775  3695.59  129.641  3847.86  129.938   60.702   1.0678   61.944   1.0488 -1.241184 1.496783 
1 1 1  -19    5   15 o   18.823   0.4586  354.967   17.251  365.219   24.181  344.343   24.617   19.101   0.6330   18.546   0.6637 0.5548973 0.9171509 
1 1 1  -19    5   16 o   20.832   0.4530  434.308   18.867  420.654   26.408  448.542   26.964   20.497   0.6442   21.166   0.6370 -0.6688290 0.9059306 
1 1 1  -19    5   17 o   17.428   0.4546  304.137   15.835  289.093   22.223  319.651   22.568   16.990   0.6540   17.866   0.6316 -0.8762913 0.9091988 
1 1 1  -19    5   18 o   7.9277   0.6097   62.983   9.6536   58.473   13.461   67.758   13.852   7.6352   0.8815   8.2201   0.8426 -0.5849252 1.219415 
1 1 1  -19    5   19 o   11.039   0.5039  122.606   11.078  132.640   15.462  112.024   15.879   11.506   0.6719   10.572   0.7510 0.9343719 1.007705 
1 1 1  -19    5   20 o   13.327   0.4698  178.193   12.501  182.927   17.343  173.075   18.035   13.512   0.6418   13.142   0.6862 0.3706598 0.9395151 
1 1 1  -19    5   21 o   22.865   0.4498  523.854   20.568  511.715   28.957  536.213   29.219   22.597   0.6407   23.132   0.6316 -0.5352879 0.8996608 
1 1 1  -19    5   22 o   19.994   0.4405  400.632   17.615  397.848   24.747  403.491   25.079   19.924   0.6210   20.065   0.6250 -0.1405220 0.8810537 
1 1 1  -19    5   23 o   17.705   0.4440  314.223   15.719  312.391   22.044  316.117   22.422   17.653   0.6244   17.758   0.6313 -0.1044731 0.8879303 
1 1 1  -19    5   24 o   23.911   0.4534  573.126   21.677  555.334   30.360  591.629   30.961   23.533   0.6451   24.290   0.6373 -0.7576427 0.9068024 
1 1 1  -19    5   25 o   7.9838   0.6296   66.913   9.4904   89.923   13.234   42.555   13.617   9.4676   0.6989   6.5001   1.0474 2.967508 1.259205 
1 1 1  -19    5   26 o   13.083   0.4664  171.616   12.190  160.523   17.028  183.278   17.459   12.649   0.6731   13.518   0.6458 -0.8685694 0.9327853 
1 1 1  -19    5   27 o   11.278   0.4974  127.879   11.197  136.865   15.825  118.872   15.844   11.677   0.6777   10.879   0.7282 0.7977829 0.9947268 
1 1 1  -19    5   28 o   28.102   0.4720  792.462   26.529  791.417   37.380  793.522   37.656   28.083   0.6655   28.120   0.6696 -0.3671265E-01 0.9440485 
1 1 1  -19    5   29 o   5.7981   0.8020   36.638   9.0747   55.347   12.716   17.221   12.955   7.4161   0.8573   4.1802   1.3557 3.235919 1.604013 
1 1 1  -19    5   30 o   8.6440   0.5926   76.271   9.9726   55.740   13.965   97.638   14.246   7.4329   0.9394   9.8552   0.7228 -2.422386 1.185266 
1 1 1  -19    5   31 o   10.440   0.5282  109.644   11.029  108.660   15.623  110.621   15.571   10.393   0.7516   10.487   0.7424 -0.9409714E-01 1.056450 
1 1 1  -19    5   32 o   23.599   0.4608  559.384   21.743  540.140   30.510  579.240   30.992   23.186   0.6580   24.012   0.6453 -0.8266830 0.9216114 
1 1 1  -19    5   33 o   7.9970   0.6334   64.623   10.115   61.102   14.391   68.060   14.219   7.7790   0.9250   8.2150   0.8654 -0.4359674 1.266732 
1 1 1  -19    5   34 o   17.955   0.5743  327.165   19.423  317.995   33.441  331.834   23.859   17.740   0.9426   18.170   0.6565 -0.4304752 1.148680 
1 1 1  -19    5   35 o   8.9535   0.8386   88.231   12.904   69.664   23.090   96.664   15.561   8.1154   1.4770   9.7915   0.7946 -1.676054 1.677219 
1 1 1  -19    5   36 o   21.669   0.5784  467.990   23.520  490.711   41.560  457.285   28.528   22.019   0.9437   21.319   0.6691 0.6994781 1.156833 
1 1 1  -19    5   37 o   16.842   0.5806  293.511   18.402  308.901   22.841  265.042   31.065   17.518   0.6519   16.165   0.9609 1.353037 1.161161 
1 1 1  -19    5   38 o   25.949   0.9527  683.492   49.445  683.492   49.445   0.0000   0.0000   25.949   0.9527  ?   ?       ?      ? 
1 1 1  -19    5   39 o   14.444   0.9580  212.154   27.673  212.154   27.673   0.0000   0.0000   14.444   0.9580  ?   ?       ?      ? 
1 1 1  -19    5   40 o   8.3498   0.9482   71.584   15.703   65.724   20.647   79.623   24.184   7.9599   1.2970   8.7396   1.3836 -0.7796650 1.896417 
1 1 1  -19    5   41 o   12.239   0.6283  150.430   14.771  161.083   24.951  144.682   18.328   12.537   0.9951   11.940   0.7675 0.5965147 1.256678 
1 1 1  -19    5   42 o   6.2738   0.9624   40.243   11.613   59.122   18.927   28.846   14.706   7.4072   1.3264   5.1405   1.3949 2.266714 1.924803 
1 1 1  -19    5   43 f   8.2314   0.8237   73.302   12.401   65.637   20.751   77.560   15.466   7.7666   1.3868   8.6962   0.8893 -0.9295526 1.647405 
1 1 1  -19    5   44 o   11.920   0.5412  145.270   12.891  140.114   18.381  150.262   18.085   11.706   0.7851   12.135   0.7451 -0.4297781 1.082431 
1 1 1  -19    5   45 f   13.342   0.5223  182.338   13.913  169.338   19.637  195.439   19.714   12.854   0.7639   13.831   0.7127 -0.9769363 1.044696 
1 1 1  -19    5   46 o   10.018   0.5951  104.279   11.909   98.270   16.816  110.323   16.867   9.7175   0.8653   10.318   0.8173 -0.6004200 1.190272 
1 1 1  -19    5   47 o   4.6246   0.9828   24.384   9.8408   26.544   14.079   22.322   13.760   4.8067   1.3874   4.4425   1.3923 0.3641477 1.965557 
1 1 1  -19    5   48 o   5.3318   0.9072   32.750   9.7361   23.673   13.482   42.642   14.075   4.5140   1.3719   6.1497   1.1873 -1.635722 1.814379 
1 1 1  -19    5   49 o   3.1242   0.9361   4.3743   9.9510   5.6181   15.743   3.5467   12.842   3.2915   1.3908   2.9568   1.2532 0.3347094 1.872137 
1 1 1  -19    6    1 o   17.389   0.6719  303.691   21.863  300.937   38.348  305.017   26.612   17.325   1.1067   17.454   0.7623 -0.1290150 1.343894 
1 1 1  -19    6    2 o   24.208   0.6365  587.355   28.903  586.083   50.535  587.973   35.235   24.181   1.0449   24.235   0.7270 -0.5344772E-01 1.272931 
1 1 1  -19    6    3 o   44.807   0.7759  2024.27   65.340  1979.00  113.214  2046.89   80.010   44.410   1.2747   45.205   0.8850 -0.7954559 1.551752 
1 1 1  -19    6    4 o   95.162   1.3285  9045.63  239.247  9364.56  414.564  8886.37  292.955   96.298   2.1525   94.025   1.5578 2.272400 2.657100 
1 1 1  -19    6    5 o   77.697   1.1049  5962.46  163.173  6405.38  282.582  5740.90  199.861   79.766   1.7713   75.628   1.3213 4.138725 2.209864 
1 1 1  -19    6    6 o   6.9698   1.1463   51.723   14.178   43.890   28.839   54.220   16.282   6.5858   2.0076   7.3537   1.1070 -0.7679019 2.292609 
1 1 1  -19    6    7 o   44.599   0.7578  1979.37   63.762  2038.02  111.083  1950.55   77.868   45.070   1.2323   44.128   0.8823 0.9424477 1.515613 
1 1 1  -19    6    8 o   11.682   0.7600  131.585   15.967  148.774   30.964  125.360   18.635   12.176   1.2716   11.188   0.8328 0.9878893 1.520022 
1 1 1  -19    6    9 o   15.308   0.6416  234.624   18.487  235.125   32.141  234.377   22.599   15.315   1.0493   15.300   0.7385 0.1500130E-01 1.283153 
1 1 1  -19    6   10 o   50.331   0.8173  2564.26   77.162  2472.70  133.719  2609.96   94.480   49.624   1.3473   51.038   0.9256 -1.414272 1.634622 
1 1 1  -19    6   11 o   24.894   0.6136  628.938   28.712  596.705   49.349  645.433   35.302   24.398   1.0114   25.391   0.6952 -0.9929790 1.227230 
1 1 1  -19    6   12 o   42.439   0.7369  1831.18   58.548  1732.92  101.336  1880.42   71.732   41.551   1.2194   43.327   0.8278 -1.775631 1.473851 
1 1 1  -19    6   13 o   25.385   0.6041  658.470   28.584  609.175   49.571  683.027   34.987   24.649   1.0055   26.120   0.6697 -1.470263 1.208144 
1 1 1  -19    6   14 o   15.859   0.4718  251.423   14.948  235.728   20.733  268.412   21.571   15.344   0.6756   16.374   0.6587 -1.029740 0.9435760 
1 1 1  -19    6   15 o   20.316   0.4602  413.138   18.696  405.778   26.185  420.793   26.703   20.132   0.6503   20.501   0.6513 -0.3690472 0.9203640 
1 1 1  -19    6   16 o   16.148   0.4563  261.524   14.712  274.137   20.610  248.420   21.008   16.546   0.6228   15.749   0.6669 0.7967596 0.9125212 
1 1 1  -19    6   17 o   46.254   0.6105  2145.84   56.474  2176.38   79.695  2115.04   80.039   46.586   0.8553   45.923   0.8715 0.6637154 1.221085 
1 1 1  -19    6   18 o   24.365   0.4607  594.805   22.443  602.528   31.540  586.885   31.941   24.526   0.6430   24.204   0.6598 0.3215199 0.9213035 
1 1 1  -19    6   19 o   36.812   0.5315  1358.50   39.132  1358.27   55.133  1358.73   55.552   36.810   0.7489   36.815   0.7545 -0.5535126E-02 1.063041 
1 1 1  -19    6   20 o   32.425   0.5017  1053.65   32.512  998.101   45.564  1111.26   46.406   31.553   0.7220   33.296   0.6969 -1.743549 1.003473 
1 1 1  -19    6   21 o   32.425   0.4998  1054.16   32.403  1022.54   45.605  1086.40   46.046   31.933   0.7141   32.916   0.6994 -0.9838428 0.9995651 
1 1 1  -19    6   22 o   23.198   0.4520  539.492   20.963  541.374   29.323  537.526   29.978   23.240   0.6309   23.156   0.6473 0.8419228E-01 0.9039052 
1 1 1  -19    6   23 o   7.3639   0.6245   54.538   9.1335   46.430   12.703   63.216   13.142   6.7947   0.9347   7.9332   0.8283 -1.138486 1.248925 
1 1 1  -19    6   24 o   11.433   0.4930  131.292   11.252  133.934   15.540  128.381   16.313   11.556   0.6724   11.311   0.7211 0.2446442 0.9859749 
1 1 1  -19    6   25 o   9.2585   0.5306   86.050   9.8245   86.829   13.841   85.260   13.947   9.3009   0.7441   9.2160   0.7567 0.8496094E-01 1.061237 
1 1 1  -19    6   26 o   22.858   0.4475  524.189   20.456  530.299   28.757  517.930   29.103   22.994   0.6253   22.722   0.6404 0.2714043 0.8950786 
1 1 1  -19    6   27 o   19.337   0.4429  375.757   17.099  397.708   24.033  353.254   24.333   19.912   0.6035   18.762   0.6485 1.150238 0.8858297 
1 1 1  -19    6   28 o   24.298   0.4555  592.300   22.133  592.522   31.147  592.073   31.458   24.303   0.6408   24.293   0.6475 0.1001930E-01 0.9109479 
1 1 1  -19    6   29 o   12.304   0.4879  152.061   12.003  151.712   16.777  152.428   17.180   12.290   0.6825   12.318   0.6974 -0.2775574E-01 0.9757682 
1 1 1  -19    6   30 o   20.459   0.4481  420.213   18.336  414.276   25.743  426.326   26.122   20.312   0.6337   20.606   0.6339 -0.2932758 0.8962878 
1 1 1  -19    6   31 o   17.919   0.4540  322.433   16.267  319.174   22.717  325.862   23.304   17.827   0.6372   18.011   0.6469 -0.1845989 0.9080149 
1 1 1  -19    6   32 o   14.484   0.4839  210.420   13.995  228.274   20.270  194.156   19.346   15.071   0.6725   13.897   0.6961 1.174304 0.9678584 
1 1 1  -19    6   33 o   21.112   0.5859  453.025   22.956  438.870   40.614  459.670   27.827   20.836   0.9746   21.388   0.6505 -0.5521202 1.171778 
1 1 1  -19    6   34 o   24.081   0.5825  569.321   26.241  627.890   47.169  543.070   31.579   24.923   0.9463   23.239   0.6794 1.684233 1.164931 
1 1 1  -19    6   35 o   25.094   0.6756  633.513   33.907   0.0000   0.0000  633.513   33.907  ?   ?    25.094   0.6756      ?      ? 
1 1 1  -19    6   36 o   7.3341   1.3964   56.965   19.734   0.0000   0.0000   56.965   19.734  ?   ?    7.3341   1.3964      ?      ? 
1 1 1  -19    6   37 o   17.108   0.6504  296.596   22.250  294.073   31.735  299.036   31.204   17.033   0.9316   17.182   0.9080 -0.1488514 1.300893 
1 1 1  -19    6   38 o   30.052   0.9965  918.432   59.891  918.432   59.891   0.0000   0.0000   30.052   0.9965  ?   ?       ?      ? 
1 1 1  -19    6   39 o   17.049   0.9346  295.505   31.866  295.505   31.866   0.0000   0.0000   17.049   0.9346  ?   ?       ?      ? 
1 1 1  -19    6   40 o   5.7052   1.0442   38.038   12.240   45.359   14.501   19.899   22.825   6.6443   1.0912   4.7662   1.7806 1.878173 2.088360 
1 1 1  -19    6   41 o   5.1242   1.0938   21.953   11.856   11.775   14.064   46.954   22.042   3.7482   1.3982   6.5003   1.6824 -2.752131 2.187592 
1 1 1  -19    6   42 o   11.910   0.6416  139.321   14.668  166.967   25.305  125.330   18.001   12.734   0.9936   11.086   0.8119 1.648223 1.283106 
1 1 1  -19    6   43 o   5.1500   0.9802   24.470   10.909   49.269   18.183   10.523   13.636   6.6961   1.4027   3.6038   1.3697 3.092248 1.960498 
1 1 1  -19    6   44 o   18.237   0.5767  339.949   20.087  344.286   33.900  337.602   24.936   18.260   0.9282   18.213   0.6846 0.4668427E-01 1.153364 
1 1 1  -19    6   45 o   16.144   0.4962  266.509   15.987  245.368   22.475  288.160   22.745   15.484   0.7258   16.805   0.6767 -1.321070 0.9923152 
1 1 1  -19    6   46 o   10.022   0.5917  104.381   11.855  100.755   16.697  108.068   16.834   9.8409   0.8484   10.203   0.8250 -0.3616314 1.183360 
1 1 1  -19    6   47 o   2.6944   0.8359  -1.3755   8.7386   2.1264   12.084  -5.2147   12.652   2.8515   1.2124   2.5372   1.1510 0.3143804 1.671751 
1 1 1  -19    6   48 o   6.2394   0.9322   48.421   11.397   28.261   17.843   62.317   14.813   4.8453   1.5920   7.6336   0.9702 -2.788273 1.864359 
1 1 1  -19    6   49 o   5.8773   0.9435   42.548   11.093   29.829   17.320   51.396   14.445   4.9021   1.5652   6.8526   1.0540 -1.950488 1.887030 
1 1 1  -19    7    1 o   36.741   0.6987  1332.33   48.694  1416.73   84.512  1290.38   59.578   37.588   1.1242   35.895   0.8299 1.692806 1.397339 
1 1 1  -19    7    2 o   24.519   0.6377  603.313   29.559  598.977   50.836  605.528   36.333   24.445   1.0398   24.593   0.7387 -0.1476460 1.275480 
1 1 1  -19    7    3 o   44.371   0.7680  1971.06   64.194  1982.14  111.532  1965.57   78.501   44.445   1.2547   44.297   0.8861 0.1481972 1.536046 
1 1 1  -19    7    4 o   53.221   0.8518  2830.99   85.492  2872.89  148.521  2810.22  104.550   53.487   1.3884   52.955   0.9872 0.5318108 1.703544 
1 1 1  -19    7    5 o   41.777   0.7253  1709.94   57.523  1872.75  100.291  1630.12   70.221   43.212   1.1605   40.341   0.8703 2.870361 1.450573 
1 1 1  -19    7    6 o   36.391   0.6878  1314.26   47.171  1365.12   82.529  1289.58   57.486   36.897   1.1184   35.885   0.8010 1.011536 1.375610 
1 1 1  -19    7    7 o   43.049   0.7489  1854.03   60.671  1869.12  105.679  1846.61   74.100   43.162   1.2242   42.937   0.8629 0.2249260 1.497768 
1 1 1  -19    7    8 o   48.111   0.8003  2337.81   72.265  2273.19  125.372  2369.96   88.433   47.585   1.3174   48.637   0.9091 -1.052078 1.600599 
1 1 1  -19    7    9 o   50.739   0.8138  2574.05   77.886  2607.57  135.189  2557.40   95.289   50.960   1.3264   50.518   0.9431 0.4415016 1.627542 
1 1 1  -19    7   10 o   37.482   0.6733  1389.57   47.743  1464.32   83.155  1352.82   58.312   38.211   1.0881   36.753   0.7933 1.458847 1.346579 
1 1 1  -19    7   11 o   19.918   0.5914  394.098   22.323  407.720   38.576  387.239   27.372   20.169   0.9563   19.666   0.6959 0.5024395 1.182729 
1 1 1  -19    7   12 o   18.933   0.5987  361.669   21.424  351.218   36.643  367.097   26.409   18.718   0.9788   19.148   0.6896 -0.4303017 1.197339 
1 1 1  -19    7   13 o   26.015   0.5921  674.542   28.932  688.179   50.745  667.974   35.217   26.201   0.9684   25.830   0.6817 0.3716030 1.184269 
1 1 1  -19    7   14 o   32.234   0.6447  1062.53   38.713  982.213   67.207  1102.41   47.359   31.289   1.0740   33.179   0.7137 -1.889330 1.289478 
1 1 1  -19    7   15 o   20.599   0.4616  424.814   19.010  407.726   26.679  442.437   27.095   20.178   0.6611   21.020   0.6445 -0.8421154 0.9232851 
1 1 1  -19    7   16 o   46.193   0.6105  2139.74   56.400  2128.78   79.448  2150.88   80.080   46.074   0.8622   46.312   0.8646 -0.2380943 1.220998 
1 1 1  -19    7   17 o   29.921   0.4880  896.843   29.197  874.467   41.038  919.780   41.548   29.543   0.6945   30.300   0.6856 -0.7565002 0.9759519 
1 1 1  -19    7   18 o   28.347   0.4775  804.847   27.055  769.436   37.926  841.541   38.607   27.711   0.6843   28.982   0.6660 -1.270864 0.9549275 
1 1 1  -19    7   19 o   14.341   0.4617  206.329   13.225  215.885   18.560  196.474   18.848   14.679   0.6322   14.002   0.6731 0.6772184 0.9233959 
1 1 1  -19    7   20 o   30.150   0.4852  911.597   29.247  929.565   41.088  893.144   41.641   30.452   0.6746   29.847   0.6976 0.6049938 0.9704196 
1 1 1  -19    7   21 o   13.478   0.4720  182.520   12.692  189.621   17.564  174.759   18.361   13.754   0.6385   13.201   0.6954 0.5528917 0.9440706 
1 1 1  -19    7   22 o   71.028   0.8384  5089.12  119.095  5079.44  168.101  5098.87  168.752   70.960   1.1845   71.095   1.1868 -0.1343307 1.676750 
1 1 1  -19    7   23 o   2.8575   0.7949   0.7912   7.6212   11.471   10.484 -11.1760   11.098   3.5390   1.2206   2.1759   1.0188 1.363104 1.589895 
1 1 1  -19    7   24 o   35.451   0.5197  1261.80   36.830  1294.95   51.824  1227.98   52.351   35.924   0.7213   34.978   0.7483 0.9458313 1.039366 
1 1 1  -19    7   25 o   15.795   0.4448  249.939   14.035  233.427   19.548  267.507   20.163   15.256   0.6407   16.334   0.6172 -1.077475 0.8896142 
1 1 1  -19    7   26 o   9.4240   0.5208   89.135   9.8120   86.787   13.630   91.660   14.136   9.2955   0.7332   9.5525   0.7399 -0.2570019 1.041635 
1 1 1  -19    7   27 o   25.996   0.4622  678.184   24.024  679.654   33.648  676.656   34.313   26.026   0.6464   25.967   0.6607 0.5942726E-01 0.9243433 
1 1 1  -19    7   28 o   11.505   0.5401  135.758   12.169  111.074   17.923  156.872   16.576   10.508   0.8528   12.503   0.6629 -1.994398 1.080155 
1 1 1  -19    7   29 o   32.976   0.5100  1093.05   33.631  1115.40   47.707  1070.98   47.417   33.312   0.7161   32.640   0.7264 0.6725426 1.019973 
1 1 1  -19    7   30 o   22.511   0.4679  508.423   21.053  535.269   30.339  483.488   29.239   23.084   0.6571   21.938   0.6664 1.146353 0.9358930 
1 1 1  -19    7   31 o   43.811   0.7337  1955.73   60.423  1900.67  104.393  1983.47   74.097   43.254   1.2067   44.368   0.8350 -1.113445 1.467476 
1 1 1  -19    7   32 f   13.061   0.6199  180.453   14.887  149.094   25.549  196.573   18.318   12.135   1.0527   13.987   0.6548 -1.851601 1.239745 
1 1 1  -19    7   33 o   13.817   0.6913  191.959   19.102   0.0000   0.0000  191.959   19.102  ?   ?    13.817   0.6913      ?      ? 
1 1 1  -19    7   34 o   10.131   0.7995  103.459   16.199   0.0000   0.0000  103.459   16.199  ?   ?    10.131   0.7995      ?      ? 
1 1 1  -19    7   35 o   4.5024   1.3373   21.066   12.920   0.0000   0.0000   21.066   12.920  ?   ?    4.5024   1.3373      ?      ? 
1 1 1  -19    7   36 o   13.356   0.5966  182.344   15.228  187.740   19.089  172.901   25.253   13.652   0.6991   13.059   0.9669 0.5935564 1.193170 
1 1 1  -19    7   37 o   12.358   0.6133  150.802   14.617  141.206   18.144  168.547   24.673   11.828   0.7670   12.889   0.9572 -1.061168 1.226568 
1 1 1  -19    7   38 o   11.061   0.6427  123.964   13.768  123.472   17.414  124.786   22.487   11.052   0.7879   11.071   1.0156 -0.1910496E-01 1.285360 
1 1 1  -19    7   39 o   10.343   0.7555  109.946   14.044  110.639   16.609  108.206   26.305   10.453   0.7945   10.234   1.2852 0.2184849 1.510930 
1 1 1  -19    7   40 o   8.7697   0.8074   73.418   13.037   65.239   15.323   94.868   24.815   7.9899   0.9589   9.5495   1.2993 -1.559656 1.614789 
1 1 1  -19    7   41 o   13.569   0.6866  195.552   16.724  205.596   20.020  172.351   30.426   14.246   0.7026   12.893   1.1799 1.352903 1.373295 
1 1 1  -19    7   42 o   13.142   0.6454  184.254   15.874  154.613   26.396  201.047   19.868   12.215   1.0805   14.070   0.7060 -1.855927 1.290730 
1 1 1  -19    7   43 o   25.130   0.5982  653.528   28.414  625.847   48.291  668.186   35.141   24.616   0.9809   25.644   0.6852 -1.028845 1.196498 
1 1 1  -19    7   44 f   5.1720   0.9471   24.755   10.893   52.887   17.719   7.6656   13.811   6.9415   1.3247   3.4025   1.3539 3.539058 1.894133 
1 1 1  -19    7   45 f   6.2037   0.8375   42.092   10.008   38.983   13.937   45.401   14.380   5.9499   1.2123   6.4574   1.1559 -0.5075064 1.675092 
1 1 1  -19    7   46 o   9.0972   0.6279   86.756   11.262  105.126   16.192   69.539   15.675   10.069   0.8041   8.1257   0.9645 1.942961 1.255718 
1 1 1  -19    7   47 o   15.520   0.5038  249.250   15.578  273.219   22.002  225.158   22.059   16.295   0.6751   14.745   0.7480 1.549654 1.007630 
1 1 1  -19    7   48 o   6.1634   0.8947   50.316   11.367   15.605   17.955   73.533   14.684   3.9935   1.5575   8.3333   0.8810 -4.339838 1.789392 
1 1 1  -19    7   49 o   12.036   0.5861  153.508   14.027  155.670   21.041  151.779   18.819   12.076   0.8712   11.996   0.7844 0.7983208E-01 1.172258 
1 1 1  -19    8    1 o   25.172   0.6526  645.610   30.850  602.936   52.878  667.632   37.986   24.522   1.0782   25.823   0.7355 -1.300396 1.305143 
1 1 1  -19    8    2 o   38.313   0.7183  1472.22   51.834  1468.66   89.907  1474.00   63.438   38.263   1.1748   38.363   0.8268 -0.9962845E-01 1.436620 
1 1 1  -19    8    3 o   50.420   0.8304  2554.12   78.731  2538.38  136.864  2561.90   96.251   50.277   1.3611   50.564   0.9518 -0.2862511 1.660865 
1 1 1  -19    8    4 f   28.475   0.6441  797.166   34.454  856.183   61.127  769.686   41.711   29.224   1.0458   27.725   0.7522 1.498991 1.288244 
1 1 1  -19    8    5 o   31.016   0.6691  972.293   38.728  940.522   67.838  987.654   47.171   30.625   1.1076   31.407   0.7510 -0.7816715 1.338145 
1 1 1  -19    8    6 o   28.727   0.6379  813.791   34.426  864.496   60.913  789.992   41.730   29.366   1.0371   28.089   0.7428 1.276897 1.275721 
1 1 1  -19    8    7 o   24.354   0.6280  587.573   28.498  612.424   51.012  576.299   34.359   24.716   1.0320   23.992   0.7161 0.7243767 1.256060 
1 1 1  -19    8    8 o   62.549   0.9458  3929.48  111.518  3929.15  193.178  3929.64  136.573   62.502   1.5454   62.596   1.0909 -0.9466934E-01 1.891636 
1 1 1  -19    8    9 o   48.940   0.8053  2420.96   73.994  2349.78  128.219  2456.50   90.603   48.368   1.3255   49.511   0.9150 -1.143024 1.610590 
1 1 1  -19    8   10 o   40.815   0.7095  1661.23   54.683  1697.14   94.911  1643.38   66.904   41.126   1.1539   40.503   0.8259 0.6230812 1.419016 
1 1 1  -19    8   11 o   40.325   0.7092  1636.86   53.730  1611.13   93.327  1649.62   65.714   40.069   1.1646   40.581   0.8097 -0.5123634 1.418370 
1 1 1  -19    8   12 o   21.627   0.5971  475.273   24.208  449.075   41.771  488.522   29.705   21.164   0.9868   22.089   0.6724 -0.9251537 1.194122 
1 1 1  -19    8   13 o   58.897   0.9188  3553.71  100.994  3290.98  174.730  3685.52  123.761   57.176   1.5280   60.618   1.0208 -3.442188 1.837638 
1 1 1  -19    8   14 o   24.858   0.5979  629.316   27.652  591.887   48.343  647.518   33.712   24.289   0.9952   25.428   0.6629 -1.139114 1.195756 
1 1 1  -19    8   15 o   24.751   0.5869  617.982   27.216  603.336   47.427  625.173   33.232   24.520   0.9671   24.983   0.6651 -0.4629498 1.173742 
1 1 1  -19    8   16 o   27.676   0.4790  767.101   26.511  751.436   37.126  783.403   37.871   27.387   0.6778   27.964   0.6771 -0.5765305 0.9580776 
1 1 1  -19    8   17 o   21.336   0.4537  455.915   19.359  449.861   27.094  462.229   27.671   21.192   0.6393   21.481   0.6441 -0.2890453 0.9074773 
1 1 1  -19    8   18 o   6.8850   0.6962   49.541   9.0416   61.489   12.555   36.668   13.032   7.8300   0.8017   5.9399   1.1384 1.890112 1.392377 
1 1 1  -19    8   19 o   19.823   0.4476  393.964   17.734  402.741   24.870  384.885   25.296   20.049   0.6202   19.598   0.6454 0.4510517 0.8951047 
1 1 1  -19    8   20 o   61.795   0.7509  3842.75   92.801  3784.88  130.878  3901.26  131.607   61.325   1.0671   62.264   1.0568 -0.9394569 1.501854 
1 1 1  -19    8   21 o   32.558   0.5004  1063.00   32.582  1044.60   45.689  1082.04   46.477   32.271   0.7079   32.845   0.7075 -0.5733261 1.000852 
1 1 1  -19    8   22 o   21.904   0.4452  480.808   19.499  468.589   27.224  493.681   27.943   21.619   0.6296   22.190   0.6296 -0.5712910 0.8904331 
1 1 1  -19    8   23 o   13.516   0.4543  183.133   12.272  181.989   17.030  184.369   17.700   13.472   0.6320   13.559   0.6527 -0.8660698E-01 0.9085678 
1 1 1  -19    8   24 o   12.781   0.4902  163.759   12.519  174.705   17.964  153.424   17.455   13.197   0.6806   12.366   0.7058 0.8313122 0.9804792 
1 1 1  -19    8   25 o   13.624   0.4846  186.687   13.169  179.730   19.127  192.957   18.157   13.380   0.7148   13.868   0.6546 -0.4879656 0.9692415 
1 1 1  -19    8   26 o   17.903   0.4574  321.208   16.365  333.275   23.713  310.236   22.612   18.223   0.6506   17.583   0.6430 0.6404419 0.9147629 
1 1 1  -19    8   27 o   24.144   0.5562  583.982   25.440  591.242   43.762  580.276   31.266   24.239   0.9027   24.050   0.6500 0.1895351 1.112398 
1 1 1  -19    8   28 o   40.287   0.6884  1635.91   52.315  1640.65   90.511  1633.54   64.109   40.273   1.1237   40.301   0.7954 -0.2765656E-01 1.376731 
1 1 1  -19    8   29 o   7.0889   0.8270   51.673   10.627   52.089   18.817   51.479   12.876   7.0322   1.3872   7.1456   0.9010 -0.1133423 1.654100 
1 1 1  -19    8   30 o   26.998   0.5842  741.155   29.717  713.006   50.989  755.635   36.570   26.572   0.9594   27.424   0.6668 -0.8517056 1.168364 
1 1 1  -19    8   31 o   9.8135   0.6567   93.515   12.370  110.328   21.306   84.965   15.193   10.444   1.0200   9.1831   0.8272 1.260929 1.313304 
1 1 1  -19    8   32 f   8.2116   0.8750   68.018   14.371   0.0000   0.0000   68.018   14.371  ?   ?    8.2116   0.8750      ?      ? 
1 1 1  -19    8   33 o   19.462   0.5700  374.575   20.861  402.386   36.920  361.532   25.283   19.959   0.9249   18.964   0.6666 0.9946346 1.140099 
1 1 1  -19    8   34 o   21.158   0.5932  455.574   23.256  441.531   41.263  462.112   28.154   20.880   0.9881   21.437   0.6567 -0.5565491 1.186404 
1 1 1  -19    8   35 o   14.621   0.6536  219.300   17.116  209.233   32.032  223.324   20.250   14.344   1.1166   14.897   0.6796 -0.5534534 1.307170 
1 1 1  -19    8   36 o   11.631   0.6308  136.384   14.050  135.028   17.475  138.865   23.630   11.569   0.7552   11.692   1.0105 -0.1230059 1.261513 
1 1 1  -19    8   37 o   8.6406   0.7314   73.061   12.302   64.132   15.394   88.842   20.465   7.9472   0.9685   9.3339   1.0963 -1.386637 1.462792 
1 1 1  -19    8   38 o   3.2890   0.9370  -1.0155   10.054 -11.5124   12.790   15.966   16.268   2.3679   1.1037   4.2101   1.5146 -1.842219 1.874068 
1 1 1  -19    8   39 o   4.1877   1.0728   16.094   11.318   19.140   13.564   9.1134   20.535   4.3194   1.3858   4.0559   1.6381 0.2635827 2.145597 
1 1 1  -19    8   40 o   9.7896   0.7527   91.419   13.726   80.407   16.269  118.612   25.565   8.8754   0.9165   10.704   1.1942 -1.828579 1.505384 
1 1 1  -19    8   41 o   6.5481   0.9943   41.586   12.045   31.104   14.455   65.402   21.788   5.3424   1.3518   7.7538   1.4585 -2.411396 1.988602 
1 1 1  -19    8   42 o   14.032   0.5986  198.555   16.193  212.074   27.097  191.044   20.197   14.360   0.9435   13.704   0.7369 0.6565552 1.197158 
1 1 1  -19    8   43 o   19.182   0.5794  377.392   21.194  374.441   35.706  378.997   26.335   19.055   0.9369   19.309   0.6819 -0.2535763 1.158818 
1 1 1  -19    8   44 o   6.1345   0.9668   43.852   11.532   31.182   18.969   51.279   14.524   5.2612   1.6325   7.0079   1.0362 -1.746744 1.933569 
1 1 1  -19    8   45 o   5.3906   0.8479   33.021   9.6982   51.412   13.517   13.510   13.923   7.0058   0.9647   3.7754   1.3946 3.230371 1.695714 
1 1 1  -19    8   46 o   8.7315   0.6393   79.992   11.106   70.374   15.585   89.916   15.830   8.1752   0.9532   9.2878   0.8522 -1.112589 1.278592 
1 1 1  -19    8   47 o   5.4360   0.9756   34.986   10.557   31.138   16.752   37.522   13.598   5.1139   1.5237   5.7581   1.2187 -0.6441722 1.951148 
1 1 1  -19    8   48 o   7.9884   0.7498   68.051   11.862   80.852   18.330   58.830   15.558   8.6204   1.0632   7.3565   1.0574 1.263901 1.499531 
1 1 1  -19    8   49 o   3.1223   0.9427   0.8596   11.015   13.195   15.949 -10.3930   15.232   3.6981   1.4602   2.5465   1.1927 1.151596 1.885350 
1 1 1  -19    9    1 o   18.922   0.6608  363.316   23.544  345.285   40.340  372.631   28.995   18.555   1.0871   19.290   0.7516 -0.7354946 1.321559 
1 1 1  -19    9    2 o   40.647   0.7268  1633.89   55.971  1726.18   97.258  1588.19   68.440   41.477   1.1724   39.816   0.8595 1.661304 1.453699 
1 1 1  -19    9    3 o   65.456   0.9945  4319.63  122.498  4262.43  212.173  4348.23  150.029   65.076   1.6302   65.836   1.1394 -0.7608185 1.988921 
1 1 1  -19    9    4 o   6.3822   1.1821   41.764   13.966   42.066   27.458   41.659   16.222   6.4410   1.9579   6.3234   1.3251 0.1176367 2.364166 
1 1 1  -19    9    5 o   31.111   0.6579  967.039   38.381  978.489   67.389  961.541   46.695   31.236   1.0787   30.987   0.7535 0.2488289 1.315807 
1 1 1  -19    9    6 o   18.198   0.6621  338.685   21.928  315.328   39.765  348.892   26.286   17.730   1.1214   18.667   0.7041 -0.9375114 1.324144 
1 1 1  -19    9    7 o   45.717   0.7699  2095.31   66.320  2099.40  115.051  2093.28   81.160   45.727   1.2580   45.707   0.8878 0.2077866E-01 1.539759 
1 1 1  -19    9    8 o   35.889   0.6843  1298.74   46.160  1268.61   79.963  1313.80   56.530   35.560   1.1243   36.218   0.7804 -0.6581383 1.368636 
1 1 1  -19    9    9 f   30.354   0.6391  928.692   36.461  907.357   63.164  939.353   44.651   30.080   1.0499   30.628   0.7289 -0.5482082 1.278167 
1 1 1  -19    9   10 o   39.815   0.7065  1591.02   52.996  1584.30   91.815  1594.38   64.899   39.734   1.1554   39.895   0.8134 -0.1612129 1.412962 
1 1 1  -19    9   11 o   68.600   1.0197  4760.36  131.457  4651.47  227.725  4814.77  160.989   67.940   1.6759   69.260   1.1622 -1.320076 2.039471 
1 1 1  -19    9   12 o   12.640   0.6623  165.896   15.374  145.276   26.963  175.831   18.715   12.030   1.1206   13.250   0.7062 -1.220038 1.324601 
1 1 1  -19    9   13 o   34.003   0.6533  1169.69   41.699  1130.08   72.187  1189.52   51.085   33.549   1.0758   34.456   0.7413 -0.9074631 1.306504 
1 1 1  -19    9   14 o   19.340   0.5808  376.335   21.045  371.137   36.766  378.867   25.665   19.231   0.9559   19.448   0.6598 -0.2169800 1.161508 
1 1 1  -19    9   15 o   22.851   0.5707  517.973   24.629  540.359   42.951  507.006   30.062   23.206   0.9254   22.497   0.6681 0.7093029 1.141418 
1 1 1  -19    9   16 o   22.432   0.5727  510.870   24.088  486.120   41.629  523.329   29.535   22.007   0.9458   22.856   0.6461 -0.8495178 1.145436 
1 1 1  -19    9   17 o   15.683   0.4600  246.677   14.411  253.991   20.118  238.969   20.653   15.923   0.6318   15.443   0.6687 0.4797306 0.9199299 
1 1 1  -19    9   18 o   9.5089   0.5504   90.869   10.316   71.627   14.260  111.999   14.942   8.4482   0.8439   10.570   0.7069 -2.121500 1.100855 
1 1 1  -19    9   19 o   24.550   0.4552  603.756   22.342  578.229   31.224  630.535   31.981   24.018   0.6500   25.082   0.6375 -1.063927 0.9104773 
1 1 1  -19    9   20 o   6.0530   0.8049   37.911   9.4237   35.409   14.276   39.844   12.545   5.8124   1.2641   6.2936   0.9967 -0.4811864 1.609735 
1 1 1  -19    9   21 o   32.203   0.5027  1040.53   32.372  1061.41   45.743  1019.59   45.820   32.527   0.7031   31.878   0.7187 0.6495018 1.005440 
1 1 1  -19    9   22 o   55.449   0.6930  3094.83   76.847  3137.79  108.388  3051.40  108.969   55.839   0.9705   55.058   0.9896 0.7808685 1.386076 
1 1 1  -19    9   23 o   20.200   0.5407  405.424   20.751  422.998   35.739  396.487   25.488   20.516   0.8710   19.885   0.6409 0.6305828 1.081391 
1 1 1  -19    9   24 o   21.517   0.5514  464.162   22.282  467.661   38.951  462.460   27.166   21.561   0.9033   21.473   0.6326 0.8764648E-01 1.102733 
1 1 1  -19    9   25 o   29.899   0.6025  905.560   33.801  881.042   58.657  917.750   41.359   29.562   0.9921   30.236   0.6839 -0.6739655 1.205010 
1 1 1  -19    9   26 o   9.0238   0.6663   76.742   11.503  100.761   20.192   65.201   13.997   9.9972   1.0099   8.0504   0.8693 1.946834 1.332508 
1 1 1  -19    9   27 f   42.205   0.7088  1797.88   56.402  1790.22   97.513  1801.73   69.142   42.079   1.1587   42.331   0.8167 -0.2514534 1.417571 
1 1 1  -19    9   28 o   4.8966   0.9687   26.533   10.146   14.094   17.408   32.931   12.485   4.1915   1.5572   5.6017   1.1529 -1.410162 1.937491 
1 1 1  -19    9   29 o   24.784   0.4706  617.575   23.304  593.155   33.160  641.406   32.758   24.296   0.6824   25.271   0.6481 -0.9748192 0.9411389 
1 1 1  -19    9   30 o   42.690   0.5850  1836.11   49.946  1856.58   70.652  1815.66   70.617   42.930   0.8229   42.451   0.8318 0.4790344 1.170012 
1 1 1  -19    9   31 o   10.623   0.5604  113.242   11.863  118.028   17.679  109.321   16.000   10.824   0.8167   10.421   0.7677 0.4023638 1.120848 
1 1 1  -19    9   32 o   26.271   0.5900  693.661   29.072  701.758   50.982  689.759   35.390   26.348   0.9675   26.194   0.6755 0.1542168 1.179963 
1 1 1  -19    9   33 o   19.024   0.5963  369.679   20.808  353.326   37.453  376.980   25.025   18.682   1.0024   19.366   0.6461 -0.6843224 1.192556 
1 1 1  -19    9   34 o   11.906   0.7342  152.051   15.099  126.850   28.762  161.638   17.740   11.140   1.2909   12.673   0.7000 -1.532333 1.468444 
1 1 1  -19    9   35 o   29.309   0.6065  874.138   33.603  887.096   41.443  849.270   57.413   29.680   0.6982   28.938   0.9920 0.7421722 1.213055 
1 1 1  -19    9   36 o   20.346   0.5668  420.031   21.844  424.193   26.963  412.083   37.261   20.526   0.6568   20.165   0.9239 0.3614712 1.133558 
1 1 1  -19    9   37 o   5.5598   1.0107   33.420   11.062   34.726   13.880   31.145   18.315   5.7112   1.2498   5.4084   1.5886 0.3027444 2.021309 
1 1 1  -19    9   38 o   26.924   0.4899  731.560   26.380  727.588   37.130  735.609   37.485   26.851   0.6914   26.998   0.6942 -0.1465855 0.9797935 
1 1 1  -19    9   39 o   7.7745   0.6830   61.713   10.618   63.706   15.191   59.809   14.846   7.8978   0.9617   7.6511   0.9702 0.2467346 1.366094 
1 1 1  -19    9   40 o   16.601   0.6266  287.751   19.088  298.977   23.107  263.630   33.871   17.192   0.6720   16.009   1.0579 1.182753 1.253259 
1 1 1  -19    9   41 o   10.992   0.7615  129.698   14.856  136.156   17.666  114.102   27.454   11.569   0.7635   10.416   1.3179 1.152744 1.523087 
1 1 1  -19    9   42 o   8.4745   0.8997   76.560   13.246   76.612   15.643   76.428   24.897   8.6373   0.9056   8.3116   1.5549 0.3257141 1.799365 
1 1 1  -19    9   43 o   6.2823   0.9545   46.981   11.596   28.138   18.965   58.234   14.656   5.0657   1.6400   7.4990   0.9772 -2.433294 1.909059 
1 1 1  -19    9   44 o   12.732   0.6193  165.482   15.188  175.062   25.401  160.152   18.949   12.964   0.9797   12.500   0.7579 0.4637032 1.238629 
1 1 1  -19    9   45 o   6.0375   0.9755   43.157   11.288   33.697   19.599   47.853   13.808   5.3494   1.6592   6.7255   1.0265 -1.376104 1.951098 
1 1 1  -19    9   46 o   2.4113   0.8026 -12.8725   9.6941 -15.9756   12.519  -8.2251   15.320   2.1260   1.0200   2.6966   1.2396 -0.5706363 1.605282 
1 1 1  -19    9   47 o   4.1186   1.0031   15.234   11.552  -1.9899   16.241   32.870   16.434   3.0023   1.3376   5.2350   1.4953 -2.232659 2.006263 
1 1 1  -19    9   48 o   11.924   0.7370  151.190   16.850  142.421   20.822  167.830   28.681   11.558   0.9008   12.290   1.1668 -0.7327213 1.474076 
1 1 1  -19   10    1 o   13.704   0.6905  191.951   17.605  177.933   30.653  198.851   21.506   13.316   1.1509   14.091   0.7631 -0.7744360 1.380947 
1 1 1  -19   10    2 o   48.063   0.8140  2340.15   73.399  2252.94  127.086  2383.79   89.911   47.356   1.3418   48.771   0.9218 -1.415218 1.627930 
1 1 1  -19   10    3 o   33.542   0.6818  1123.33   43.003  1140.81   75.170  1114.82   52.429   33.722   1.1146   33.362   0.7858 0.3595924 1.363687 
1 1 1  -19   10    4 o   24.886   0.6681  640.717   30.339  570.596   54.077  672.926   36.650   23.848   1.1338   25.924   0.7069 -2.076401 1.336105 
1 1 1  -19   10    5 o   60.906   0.9302  3711.32  107.059  3771.30  185.294  3681.26  131.168   61.231   1.5131   60.582   1.0826 0.6486931 1.860468 
1 1 1  -19   10    6 o   41.418   0.7313  1710.41   57.039  1749.30   99.562  1691.41   69.591   41.748   1.1924   41.089   0.8468 0.6593704 1.462528 
1 1 1  -19   10    7 o   10.548   0.7535  105.193   14.845  129.551   27.327   94.996   17.681   11.361   1.2027   9.7362   0.9080 1.624500 1.506956 
1 1 1  -19   10    8 o   30.933   0.6440  963.948   37.504  944.039   64.791  973.979   45.992   30.680   1.0559   31.186   0.7374 -0.5063114 1.287905 
1 1 1  -19   10    9 o   41.023   0.7198  1690.02   55.679  1680.76   96.275  1694.67   68.250   40.918   1.1764   41.127   0.8297 -0.2086945 1.439608 
1 1 1  -19   10   10 o   31.912   0.6343  1013.63   38.301  1043.06   66.316  998.901   46.917   32.245   1.0283   31.579   0.7429 0.6659374 1.268560 
1 1 1  -19   10   11 o   33.067   0.6497  1103.81   40.335  1075.22   69.971  1118.03   49.362   32.728   1.0690   33.406   0.7388 -0.6786766 1.299446 
1 1 1  -19   10   12 o   18.213   0.5841  331.461   20.060  335.767   34.847  329.327   24.533   18.293   0.9525   18.132   0.6765 0.1612415 1.168265 
1 1 1  -19   10   13 o   33.316   0.6452  1118.14   40.391  1099.94   70.126  1127.18   49.410   33.093   1.0595   33.538   0.7366 -0.4450569 1.290424 
1 1 1  -19   10   14 o   26.237   0.6089  704.977   29.856  648.494   51.443  733.663   36.661   25.413   1.0121   27.061   0.6774 -1.648085 1.217893 
1 1 1  -19   10   15 o   18.843   0.5731  357.809   20.250  351.027   35.273  361.143   24.732   18.700   0.9431   18.987   0.6513 -0.2863102 1.146140 
1 1 1  -19   10   16 o   4.1034   1.0176   15.139   9.9474   12.134   17.757   16.513   12.008   4.1170   1.5634   4.0899   1.3030 0.2717304E-01 2.035238 
1 1 1  -19   10   17 o   21.015   0.4544  442.449   19.087  423.273   26.781  462.244   27.210   20.552   0.6516   21.478   0.6334 -0.9265423 0.9087163 
1 1 1  -19   10   18 o   60.431   0.7388  3674.08   89.294  3669.13  125.889  3679.09  126.675   60.391   1.0423   60.471   1.0474 -0.8014297E-01 1.477629 
1 1 1  -19   10   19 o   38.708   0.6866  1525.61   49.759  1451.77   86.194  1562.52   60.939   37.957   1.1354   39.459   0.7722 -1.501862 1.373111 
1 1 1  -19   10   20 o   11.683   0.6410  141.737   13.812  125.052   24.080  149.917   16.861   11.141   1.0807   12.226   0.6896 -1.084348 1.281939 
1 1 1  -19   10   21 o   35.295   0.6431  1253.05   42.777  1251.52   74.103  1253.82   52.387   35.246   1.0512   35.344   0.7411 -0.9822464E-01 1.286199 
1 1 1  -19   10   22 o   53.192   0.8383  2883.33   83.609  2773.65  144.786  2938.20  102.410   52.338   1.3832   54.046   0.9474 -1.708435 1.676553 
1 1 1  -19   10   23 o   18.231   0.5577  335.904   19.066  327.745   33.161  339.933   23.303   18.050   0.9186   18.411   0.6328 -0.3613262 1.115483 
1 1 1  -19   10   24 o   21.307   0.5616  462.758   22.354  437.861   38.829  475.102   27.340   20.852   0.9310   21.762   0.6282 -0.9098682 1.123120 
1 1 1  -19   10   25 o   28.811   0.4847  833.454   27.921  860.358   39.529  806.666   39.444   29.276   0.6751   28.345   0.6958 0.9315681 0.9694826 
1 1 1  -19   10   26 o   40.210   0.5622  1625.05   45.209  1650.24   63.784  1599.62   64.087   40.525   0.7870   39.895   0.8032 0.6304283 1.124478 
1 1 1  -19   10   27 o   7.1828   0.7312   54.251   9.9394   43.284   14.783   63.299   13.427   6.4366   1.1923   7.9290   0.8467 -1.492377 1.462336 
1 1 1  -19   10   28 o   13.218   0.4922  175.374   12.998  179.482   18.907  171.692   17.899   13.363   0.7074   13.072   0.6846 0.2910900 0.9844709 
1 1 1  -19   10   29 o   18.236   0.4664  333.828   17.002  344.997   24.460  323.388   23.649   18.531   0.6600   17.941   0.6591 0.5896225 0.9327152 
1 1 1  -19   10   30 o   13.977   0.4968  195.641   13.845  218.175   20.239  175.818   18.982   14.732   0.6869   13.222   0.7178 1.510321 0.9935123 
1 1 1  -19   10   31 o   18.474   0.5910  337.316   20.171  361.460   36.881  327.012   24.094   18.910   0.9752   18.038   0.6679 0.8722115 1.181956 
1 1 1  -19   10   32 o   26.448   0.5986  711.803   29.538  687.371   51.695  723.647   35.993   26.067   0.9916   26.829   0.6708 -0.7626781 1.197162 
1 1 1  -19   10   33 o   13.979   0.6268  191.097   16.252  214.255   29.789  181.284   19.392   14.539   1.0245   13.419   0.7226 1.119864 1.253672 
1 1 1  -19   10   34 o   17.358   0.6081  303.709   19.396  305.869   35.272  302.773   23.223   17.369   1.0154   17.348   0.6693 0.2062798E-01 1.216146 
1 1 1  -19   10   35 o   7.6091   0.8770   64.859   11.893   75.173   14.903   46.768   19.737   8.6211   0.8643   6.5970   1.5262 2.024060 1.753988 
1 1 1  -19   10   36 o   6.5661   0.8839   41.722   11.118   27.571   13.977   66.105   18.347   5.0861   1.3511   8.0461   1.1401 -2.960051 1.767860 
1 1 1  -19   10   37 o   15.303   0.5739  237.269   16.848  238.108   21.067  235.781   28.063   15.366   0.6855   15.240   0.9207 0.1264439 1.147888 
1 1 1  -19   10   38 o   5.7288   0.8732   35.047   10.089   20.219   14.137   50.439   14.403   4.4320   1.4140   7.0256   1.0250 -2.593565 1.746430 
1 1 1  -19   10   39 o   12.141   0.5305  149.404   12.881  149.972   18.254  148.840   18.179   12.164   0.7504   12.118   0.7501 0.4591560E-01 1.060994 
1 1 1  -19   10   40 o   21.227   0.5897  442.807   23.482  414.651   28.245  505.817   42.254   20.231   0.6981   22.223   0.9507 -1.991499 1.179448 
1 1 1  -19   10   41 o   20.263   0.6964  425.337   28.021  448.257   38.148  398.482   41.293   20.901   0.9126   19.625   1.0521 1.276518 1.392717 
1 1 1  -19   10   42 o   7.7148   0.9293   61.249   12.720   57.567   14.991   70.715   24.034   7.4590   1.0049   7.9707   1.5635 -0.5117726 1.858588 
1 1 1  -19   10   43 o   3.0801   0.9617  -2.4671   11.480  -4.3364   17.948  -1.1729   14.935   3.1523   1.4051   3.0080   1.3134 0.1442926 1.923418 
1 1 1  -19   10   44 o   14.399   0.6134  212.586   17.282  224.697   27.751  204.913   22.089   14.685   0.9449   14.113   0.7826 0.5719194 1.226843 
1 1 1  -19   10   45 o   4.3085   1.1398   14.634   13.544   3.6844   17.257   32.199   21.857   3.3882   1.4449   5.2287   1.7632 -1.840480 2.279599 
1 1 1  -19   10   46 o   6.5012   1.0278   53.999   12.233   60.775   14.344   35.933   23.422   7.5847   0.9456   5.4176   1.8252 2.167152 2.055621 
1 1 1  -19   10   47 o   4.5059   1.1129   23.847   13.227   32.232   16.538   8.9613   22.034   5.1602   1.5078   3.8517   1.6374 1.308548 2.225828 
1 1 1  -19   10   48 o   8.2106   0.9314   73.691   14.541   60.376   18.025   98.504   24.606   7.1876   1.3018   9.2335   1.3324 -2.045970 1.862822 
1 1 1  -19   11    1 o   47.794   0.8026  2279.61   72.525  2332.22  125.595  2253.29   88.832   48.178   1.3034   47.410   0.9368 0.7676659 1.605191 
1 1 1  -19   11    2 o   6.8048   0.9740   40.469   12.451   72.813   22.915   26.919   14.832   8.5117   1.3461   5.0978   1.4081 3.413840 1.948025 
1 1 1  -19   11    3 o   38.619   0.7127  1477.96   51.893  1548.25   90.883  1443.96   63.210   39.275   1.1570   37.963   0.8325 1.312157 1.425386 
1 1 1  -19   11    4 o   42.672   0.7530  1830.88   60.439  1813.98  104.926  1839.27   73.938   42.501   1.2344   42.843   0.8629 -0.3413353 1.506089 
1 1 1  -19   11    5 o   22.032   0.6209  479.286   25.601  506.742   45.595  466.643   30.939   22.478   1.0142   21.586   0.7166 0.8920975 1.241836 
1 1 1  -19   11    6 o   32.960   0.6581  1075.30   40.948  1130.58   71.588  1048.42   49.922   33.569   1.0663   32.351   0.7716 1.217430 1.316153 
1 1 1  -19   11    7 o   33.100   0.6611  1091.29   41.144  1119.63   72.095  1077.60   50.105   33.402   1.0792   32.798   0.7639 0.6040115 1.322186 
1 1 1  -19   11    8 o   41.524   0.7303  1734.31   57.176  1717.90   98.767  1742.58   70.120   41.352   1.1942   41.696   0.8408 -0.3446541 1.460547 
1 1 1  -19   11    9 o   39.950   0.7114  1609.52   53.557  1577.96   92.372  1625.49   65.734   39.629   1.1654   40.270   0.8162 -0.6410789 1.422809 
1 1 1  -19   11   10 o   16.520   0.5877  267.679   18.464  292.591   32.059  255.313   22.587   17.077   0.9386   15.964   0.7074 1.113614 1.175374 
1 1 1  -19   11   11 o   6.9822   0.8756   41.717   11.563   97.701   20.444   15.384   14.021   9.8638   1.0363   4.1005   1.4117 5.763297 1.751279 
1 1 1  -19   11   12 o   41.570   0.7163  1734.23   56.115  1737.84   97.303  1732.43   68.688   41.574   1.1702   41.566   0.8263 0.8110046E-02 1.432532 
1 1 1  -19   11   13 o   23.014   0.5915  538.238   25.454  511.034   44.197  551.739   31.136   22.561   0.9795   23.468   0.6634 -0.9064999 1.182984 
1 1 1  -19   11   14 o   29.734   0.6157  890.218   34.388  877.884   59.788  896.315   42.037   29.563   1.0112   29.906   0.7028 -0.3433590 1.231455 
1 1 1  -19   11   15 o   25.318   0.5892  647.643   27.991  629.763   48.577  656.530   34.248   25.039   0.9700   25.596   0.6690 -0.5563660 1.178362 
1 1 1  -19   11   16 o   14.459   0.5982  214.334   16.020  197.676   28.084  222.369   19.504   14.023   1.0013   14.896   0.6547 -0.8721495 1.196349 
1 1 1  -19   11   17 o   16.850   0.5717  290.381   18.080  268.826   30.941  301.557   22.279   16.355   0.9459   17.345   0.6422 -0.9904747 1.143354 
1 1 1  -19   11   18 o   30.898   0.6184  965.171   35.909  940.836   62.156  977.362   43.994   30.579   1.0163   31.216   0.7047 -0.6377316 1.236716 
1 1 1  -19   11   19 o   12.693   0.5916  158.527   14.215  172.001   24.880  151.997   17.321   13.077   0.9513   12.309   0.7036 0.7678547 1.183203 
1 1 1  -19   11   20 o   12.667   0.6146  164.404   14.495  152.432   25.199  170.324   17.721   12.303   1.0241   13.031   0.6800 -0.7276249 1.229290 
1 1 1  -19   11   21 o   31.058   0.4941  967.895   30.685  978.149   43.073  957.328   43.725   31.227   0.6897   30.890   0.7078 0.3366852 0.9882162 
1 1 1  -19   11   22 o   23.200   0.4573  539.924   21.210  560.529   30.050  519.469   29.941   23.642   0.6355   22.758   0.6578 0.8846722 0.9146509 
1 1 1  -19   11   23 o   5.1649   0.9004   30.007   10.386   43.579   13.140   7.4187   16.953   6.5755   0.9992   3.7543   1.4981 2.821219 1.800734 
1 1 1  -19   11   24 o   3.9338   0.9891   11.234   10.025   4.0003   12.967   21.983   15.807   3.1799   1.2953   4.6876   1.4951 -1.507633 1.978207 
1 1 1  -19   11   25 o   10.851   0.5347  118.092   11.577  120.721   17.056  115.845   15.764   10.962   0.7780   10.741   0.7339 0.2209034 1.069490 
1 1 1  -19   11   26 o   30.036   0.4924  906.534   29.563  944.093   41.795  868.929   41.821   30.662   0.6815   29.411   0.7110 1.251297 0.9848752 
1 1 1  -19   11   27 o   27.278   0.4818  748.226   26.217  815.441   37.312  682.679   36.846   28.494   0.6547   26.062   0.7069 2.431858 0.9635059 
1 1 1  -19   11   28 o   9.3764   0.5768   88.047   10.778   94.229   16.089   83.014   14.517   9.6721   0.8317   9.0808   0.7993 0.5913267 1.153547 
1 1 1  -19   11   29 o   23.672   0.4714  562.966   22.313  583.686   31.806  542.886   31.311   24.102   0.6598   23.242   0.6736 0.8599472 0.9428955 
1 1 1  -19   11   30 o   35.117   0.5302  1241.00   37.236  1255.14   52.739  1226.94   52.582   35.318   0.7466   34.917   0.7530 0.4008255 1.060388 
1 1 1  -19   11   31 o   23.625   0.5829  561.515   25.797  565.479   45.299  559.612   31.383   23.654   0.9575   23.596   0.6650 0.5858231E-01 1.165807 
1 1 1  -19   11   32 o   33.367   0.6281  1104.34   39.716  1186.31   69.174  1064.03   48.509   34.226   1.0105   32.507   0.7461 1.719154 1.256133 
1 1 1  -19   11   33 o   29.557   0.6128  875.649   34.110  902.257   59.607  862.693   41.594   29.841   0.9987   29.274   0.7104 0.5669498 1.225653 
1 1 1  -19   11   34 o   10.261   0.7022  110.994   13.635  122.721   17.322   91.897   22.106   11.029   0.7853   9.4938   1.1642 1.535119 1.404322 
1 1 1  -19   11   35 o   3.5735   0.9884   7.9530   10.053   6.2383   12.886   10.620   16.070   3.2989   1.3093   3.8481   1.4810 -0.5492363 1.976794 
1 1 1  -19   11   36 o   4.7868   0.9663   19.774   10.380   7.1138   13.088   41.243   17.043   3.3723   1.3255   6.2013   1.4065 -2.828990 1.932667 
1 1 1  -19   11   37 o   9.5377   0.7454   99.818   12.980  115.415   16.280   72.602   21.506   10.684   0.7618   8.3909   1.2815 2.293530 1.490842 
1 1 1  -19   11   38 o   11.597   0.5427  136.299   12.584  136.973   17.653  135.602   17.943   11.628   0.7591   11.566   0.7757 0.6165886E-01 1.085312 
1 1 1  -19   11   39 o   17.173   0.4965  298.367   17.019  294.965   23.272  302.278   24.954   17.074   0.6815   17.272   0.7224 -0.1979523 0.9930984 
1 1 1  -19   11   40 f   6.8831   1.0012   49.059   12.304   46.488   14.438   55.880   23.519   6.7062   1.0765   7.0600   1.6884 -0.3538599 2.002380 
1 1 1  -19   11   41 o   2.7619   0.8958  -7.8107   10.639  -1.9552   12.361 -24.5474   20.899   2.7156   1.1901   2.8082   1.3393 -0.9265614E-01 1.791645 
1 1 1  -19   11   42 o   16.862   0.6315  293.511   19.467  295.010   23.294  290.040   35.449   17.032   0.6838   16.692   1.0619 0.3398018 1.263015 
1 1 1  -19   11   43 o   10.114   0.7923  114.058   14.251  124.227   17.208   91.854   25.427   11.005   0.7818   9.2233   1.3784 1.782130 1.584691 
1 1 1  -19   11   44 o   11.867   0.7909  149.347   18.597  144.810   24.550  155.455   28.487   11.700   1.0491   12.033   1.1837 -0.3329582 1.581712 
1 1 1  -19   11   45 o   9.7117   0.8547  102.047   16.503   99.119   22.059  105.770   24.872   9.5904   1.1500   9.8330   1.2647 -0.2426100 1.709408 
1 1 1  -19   11   46 o   5.3033   1.2145   32.034   13.472   41.287   26.125   28.681   15.724   5.6787   1.9276   4.9279   1.4780 0.7507920 2.429039 
1 1 1  -19   11   47 o   8.4277   0.7456   77.151   12.555   81.904   17.981   72.629   17.539   8.6937   1.0341   8.1617   1.0745 0.5320406 1.491288 
1 1 1  -19   11   48 o   4.5045   1.0483   24.253   11.415   33.478   16.201   15.158   16.086   5.1832   1.4860   3.8258   1.4792 1.357355 2.096690 
1 1 1  -19   12    1 o   20.630   0.6169  415.902   24.060  459.665   42.391  395.105   29.224   21.402   0.9904   19.858   0.7358 1.544075 1.233797 
1 1 1  -19   12    2 o   35.842   0.6851  1271.02   46.597  1345.07   80.721  1234.01   57.065   36.596   1.1029   35.087   0.8132 1.509010 1.370251 
1 1 1  -19   12    3 o   32.052   0.6558  1003.64   39.834  1113.27   69.883  950.870   48.481   33.301   1.0493   30.803   0.7870 2.498571 1.311587 
1 1 1  -19   12    4 o   31.326   0.6447  958.363   38.304  1064.60   67.107  907.028   46.649   32.567   1.0303   30.085   0.7753 2.482014 1.289414 
1 1 1  -19   12    5 o   23.787   0.6199  549.991   27.670  617.138   49.646  519.734   33.326   24.797   1.0010   22.776   0.7316 2.021765 1.239891 
1 1 1  -19   12    6 o   29.870   0.6528  904.205   36.363  869.195   63.662  921.159   44.301   29.419   1.0820   30.321   0.7305 -0.9021683 1.305540 
1 1 1  -19   12    7 o   43.760   0.7579  1928.06   62.337  1909.26  108.332  1937.37   76.221   43.568   1.2433   43.953   0.8671 -0.3854446 1.515757 
1 1 1  -19   12    8 o   26.114   0.6176  691.732   30.255  661.132   52.302  707.122   37.091   25.661   1.0191   26.567   0.6981 -0.9057732 1.235251 
1 1 1  -19   12    9 o   39.056   0.7067  1546.25   51.874  1487.32   89.489  1576.07   63.660   38.463   1.1633   39.649   0.8028 -1.186008 1.413414 
1 1 1  -19   12   10 o   46.992   0.7861  2249.08   69.241  2132.02  119.577  2308.14   84.927   46.018   1.2993   47.967   0.8853 -1.949825 1.572177 
1 1 1  -19   12   11 o   20.618   0.5755  421.593   22.439  440.603   39.045  412.218   27.419   20.953   0.9317   20.284   0.6759 0.6688614 1.151077 
1 1 1  -19   12   12 o   18.618   0.5716  342.692   20.113  362.628   35.134  332.973   24.530   19.007   0.9242   18.230   0.6728 0.7778511 1.143190 
1 1 1  -19   12   13 o   32.982   0.6523  1108.03   40.206  1046.53   69.780  1138.59   49.193   32.263   1.0814   33.701   0.7298 -1.438679 1.304667 
1 1 1  -19   12   14 f   22.074   0.5721  485.051   23.872  500.387   41.443  477.435   29.204   22.321   0.9283   21.826   0.6690 0.4954815 1.144266 
1 1 1  -19   12   15 o   33.586   0.6450  1140.27   40.686  1111.98   70.525  1154.38   49.810   33.246   1.0607   33.927   0.7341 -0.6812744 1.289922 
1 1 1  -19   12   16 o   29.895   0.6066  891.904   34.332  914.851   59.318  880.346   42.099   30.163   0.9833   29.628   0.7105 0.5350761 1.213120 
1 1 1  -19   12   17 o   14.372   0.6026  213.894   16.021  189.848   27.833  225.808   19.592   13.736   1.0132   15.007   0.6527 -1.271795 1.205229 
1 1 1  -19   12   18 o   31.653   0.6213  1009.85   37.013  998.229   64.118  1015.66   45.328   31.489   1.0181   31.817   0.7123 -0.3282089 1.242558 
1 1 1  -19   12   19 o   7.0971   0.6698   51.044   9.4324   44.673   13.542   57.047   13.145   6.6606   1.0166   7.5336   0.8724 -0.8730402 1.339635 
1 1 1  -19   12   20 o   37.202   0.5369  1389.37   39.945  1398.34   56.135  1380.17   56.852   37.325   0.7520   37.079   0.7666 0.2459564 1.073866 
1 1 1  -19   12   21 o   16.009   0.4546  257.058   14.551  259.875   20.433  254.160   20.727   16.098   0.6346   15.919   0.6510 0.1791868 0.9091744 
1 1 1  -19   12   22 o   34.736   0.5209  1212.43   36.164  1249.60   50.876  1174.47   51.414   35.278   0.7211   34.195   0.7518 1.083042 1.041702 
1 1 1  -19   12   23 o   21.655   0.4572  470.910   19.784  494.230   27.964  447.540   27.994   22.194   0.6300   21.116   0.6628 1.078114 0.9144650 
1 1 1  -19   12   24 o   28.661   0.4825  824.435   27.654  831.257   39.033  817.560   39.183   28.780   0.6781   28.541   0.6864 0.2393456 0.9649118 
1 1 1  -19   12   25 o   13.803   0.4820  191.538   13.286  185.855   19.151  196.812   18.447   13.604   0.7039   14.003   0.6587 -0.3989983 0.9640411 
1 1 1  -19   12   26 f   30.472   0.4959  933.276   30.217  956.105   42.758  910.499   42.710   30.846   0.6931   30.098   0.7095 0.7481422 0.9918429 
1 1 1  -19   12   27 o   18.831   0.4592  355.699   17.285  371.111   24.952  341.482   23.966   19.222   0.6490   18.439   0.6499 0.7833900 0.9184706 
1 1 1  -19   12   28 o   16.944   0.4627  288.673   15.667  278.398   22.319  298.655   21.998   16.645   0.6705   17.244   0.6379 -0.5989227 0.9254232 
1 1 1  -19   12   29 o   13.886   0.4918  193.666   13.641  207.967   19.598  180.224   19.000   14.384   0.6812   13.387   0.7096 0.9966621 0.9836926 
1 1 1  -19   12   30 o   21.620   0.5888  470.305   23.512  473.408   42.379  468.925   28.260   21.639   0.9792   21.602   0.6541 0.3731155E-01 1.177614 
1 1 1  -19   12   31 o   14.483   0.6060  210.339   16.355  215.089   29.114  208.150   19.768   14.579   0.9985   14.387   0.6870 0.1921387 1.212032 
1 1 1  -19   12   32 o   20.736   0.5744  429.410   22.375  446.320   39.373  421.344   27.193   21.005   0.9372   20.467   0.6643 0.5378799 1.148775 
1 1 1  -19   12   33 o   17.683   0.5840  308.355   19.239  335.540   34.761  296.350   23.100   18.204   0.9547   17.162   0.6730 1.042732 1.168098 
1 1 1  -19   12   34 o   8.1168   0.8566   73.265   12.515   88.169   16.159   50.925   19.784   9.3360   0.8654   6.8977   1.4785 2.438251 1.713182 
1 1 1  -19   12   35 o   15.671   0.5718  247.426   17.131  245.561   21.272  250.866   28.895   15.611   0.6813   15.731   0.9184 -0.1192989 1.143555 
1 1 1  -19   12   36 o   14.289   0.6779  210.790   17.066  214.613   20.000  200.551   32.732   14.588   0.6855   13.990   1.1698 0.5981054 1.355889 
1 1 1  -19   12   37 o   14.813   0.5191  220.763   15.311  210.364   20.535  233.780   22.975   14.428   0.7116   15.199   0.7558 -0.7715940 1.038108 
1 1 1  -19   12   38 o   8.7568   0.9800   95.969   13.377  111.049   15.673   55.526   25.667   10.467   0.7487   7.0464   1.8113 3.420841 1.959942 
1 1 1  -19   12   39 o   13.447   0.6650  185.056   16.259  185.029   19.346  185.120   30.002   13.510   0.7160   13.383   1.1209 0.1272240 1.330032 
1 1 1  -19   12   40 o   4.5568   1.0878   17.422   10.921   11.512   12.807   33.169   20.906   3.6271   1.3380   5.4864   1.7157 -1.859289 2.175699 
1 1 1  -19   12   41 o   10.432   0.7774  120.946   14.266  132.194   17.125   95.438   25.788   11.388   0.7519   9.4751   1.3608 1.913404 1.554733 
1 1 1  -19   12   42 o   6.0380   1.0546   42.105   12.146   45.262   14.304   33.944   22.999   6.5784   1.0872   5.4976   1.8075 1.080852 2.109287 
1 1 1  -19   12   43 o   6.6133   1.0250   55.113   12.332   63.295   14.492   33.632   23.482   7.8034   0.9286   5.4233   1.8275 2.380185 2.049911 
1 1 1  -19   12   44 o   4.7805   0.9508   25.866   11.490   0.8192   17.778   43.833   15.057   3.2974   1.4366   6.2635   1.2458 -2.966073 1.901534 
1 1 1  -19   12   45 o   12.033   0.6653  150.696   15.616  161.740   25.348  143.941   19.824   12.323   1.0285   11.743   0.8441 0.5799007 1.330554 
1 1 1  -19   12   46 o   4.2526   1.1362   19.714   13.317   1.7006   27.626   25.167   15.200   3.8858   1.7369   4.6195   1.4654 -0.7337394 2.272462 
1 1 1  -19   12   47 o   4.9156   1.0438   29.202   11.276   36.583   16.320   22.461   15.596   5.4727   1.4629   4.3585   1.4893 1.114180 2.087622 
1 1 1  -19   13    1 o   36.415   0.6803  1288.21   47.208  1470.00   82.277  1198.99   57.640   38.252   1.0754   34.578   0.8335 3.673855 1.360605 
1 1 1  -19   13    2 o   15.065   0.6879  239.695   18.810  198.036   33.069  259.622   22.871   14.034   1.1782   16.097   0.7104 -2.062780 1.375783 
1 1 1  -19   13    3 o   69.204   1.0318  4806.99  135.057  4899.40  233.381  4760.46  165.604   69.609   1.6764   68.799   1.2035 0.8100204 2.063678 
1 1 1  -19   13    4 o   14.584   0.6738  203.381   17.723  236.864   34.415  191.296   20.675   15.352   1.1209   13.816   0.7483 1.536488 1.347675 
1 1 1  -19   13    5 o   58.805   0.9101  3465.27  101.170  3528.95  175.027  3433.32  123.981   59.147   1.4796   58.463   1.0603 0.6834908 1.820299 
1 1 1  -19   13    6 o   10.282   0.8282  105.732   14.924  107.493   29.411  105.121   17.320   10.326   1.4242   10.238   0.8458 0.8765125E-01 1.656405 
1 1 1  -19   13    7 o   53.095   0.8490  2845.45   84.837  2806.69  146.897  2864.84  103.920   52.769   1.3919   53.421   0.9727 -0.6515312 1.698054 
1 1 1  -19   13    8 o   41.622   0.7283  1742.62   57.191  1732.22   98.745  1747.87   70.155   41.497   1.1898   41.746   0.8403 -0.2486115 1.456573 
1 1 1  -19   13    9 o   10.655   0.6859  112.386   13.888  119.118   23.998  108.997   17.029   10.886   1.1023   10.425   0.8167 0.4604750 1.371873 
1 1 1  -19   13   10 o   35.861   0.6670  1291.78   45.202  1289.21   77.868  1293.08   55.514   35.811   1.0872   35.911   0.7729 -0.1004562 1.333949 
1 1 1  -19   13   11 o   28.666   0.6196  835.443   33.271  793.363   57.557  856.561   40.774   28.098   1.0242   29.234   0.6974 -1.136137 1.239104 
1 1 1  -19   13   12 o   10.685   0.6640  113.766   13.377  117.400   23.342  111.989   16.324   10.804   1.0803   10.567   0.7724 0.2369051 1.328023 
1 1 1  -19   13   13 o   17.382   0.5905  311.158   19.036  281.397   33.096  325.871   23.270   16.731   0.9890   18.032   0.6453 -1.300562 1.180910 
1 1 1  -19   13   14 o   47.422   0.7798  2281.15   69.441  2214.45  120.229  2314.54   85.063   46.840   1.2834   48.003   0.8860 -1.162998 1.559529 
1 1 1  -19   13   15 o   11.863   0.6313  143.609   13.944  135.206   24.346  147.712   17.010   11.590   1.0503   12.136   0.7008 -0.5460901 1.262640 
1 1 1  -19   13   16 o   6.4291   0.9106   41.708   10.811   48.189   18.753   38.481   13.231   6.7743   1.4290   6.0838   1.1290 0.6904960 1.821180 
1 1 1  -19   13   17 o   6.4357   0.8882   47.185   10.380   30.450   17.730   55.912   12.804   5.4122   1.5554   7.4592   0.8583 -2.047031 1.776490 
1 1 1  -19   13   18 o   39.656   0.6948  1587.84   51.867  1567.48   89.762  1598.04   63.551   39.421   1.1385   39.891   0.7966 -0.4701920 1.389508 
1 1 1  -19   13   19 o   15.189   0.4600  231.297   13.969  225.031   19.631  237.724   19.883   14.980   0.6552   15.397   0.6457 -0.4173040 0.9199087 
1 1 1  -19   13   20 o   40.973   0.5678  1686.65   46.520  1696.11   65.346  1676.93   66.242   41.092   0.7951   40.855   0.8107 0.2366219 1.135538 
1 1 1  -19   13   21 o   10.786   0.5124  116.723   11.045  110.643   15.392  123.176   15.858   10.496   0.7332   11.076   0.7159 -0.5796661 1.024764 
1 1 1  -19   13   22 o   5.1099   0.8108   27.123   8.0498   24.319   10.752   30.701   12.143   4.8102   1.1358   5.4095   1.1574 -0.5992885 1.621573 
1 1 1  -19   13   23 o   24.907   0.4652  622.486   23.170  627.753   32.685  617.166   32.850   25.014   0.6534   24.801   0.6623 0.2129326 0.9303196 
1 1 1  -19   13   24 o   22.794   0.4574  521.500   20.846  532.163   29.424  510.755   29.537   23.029   0.6389   22.559   0.6547 0.4699173 0.9147326 
1 1 1  -19   13   25 o   17.685   0.4609  313.747   16.292  328.647   23.461  299.870   22.642   18.090   0.6484   17.280   0.6552 0.8109264 0.9218038 
1 1 1  -19   13   26 o   28.708   0.4838  828.181   27.778  832.509   39.102  823.773   39.469   28.785   0.6792   28.632   0.6892 0.1534386 0.9676767 
1 1 1  -19   13   27 o   17.759   0.4558  316.693   16.186  327.114   23.109  306.657   22.678   18.046   0.6403   17.472   0.6490 0.5744362 0.9116585 
1 1 1  -19   13   28 o   12.824   0.5033  164.484   12.859  186.431   18.898  145.563   17.547   13.618   0.6939   12.030   0.7293 1.588156 1.006677 
1 1 1  -19   13   29 o   21.002   0.4667  443.114   19.597  461.907   27.989  425.042   27.447   21.440   0.6527   20.564   0.6674 0.8756084 0.9334944 
1 1 1  -19   13   30 o   20.500   0.5768  410.258   22.150  461.331   39.878  387.470   26.637   21.369   0.9331   19.631   0.6785 1.738073 1.153653 
1 1 1  -19   13   31 o   22.139   0.5661  480.344   23.740  537.092   41.742  453.210   28.863   23.053   0.9053   21.225   0.6799 1.828001 1.132211 
1 1 1  -19   13   32 o   19.698   0.5949  392.980   22.264  387.416   37.792  395.938   27.553   19.561   0.9660   19.834   0.6946 -0.2731819 1.189788 
1 1 1  -19   13   33 o   9.1657   0.8339   81.609   13.737   76.692   15.998   95.409   26.800   8.7024   0.9192   9.6289   1.3916 -0.9264460 1.667787 
1 1 1  -19   13   34 o   10.839   0.7519  115.442   14.559  110.618   16.952  129.002   28.420   10.463   0.8101   11.216   1.2670 -0.7525339 1.503843 
1 1 1  -19   13   35 f   10.475   0.7904  110.917   16.558  110.917   16.558   0.0000   0.0000   10.475   0.7904  ?   ?       ?      ? 
1 1 1  -19   13   36 o   9.9788   0.8069  100.834   16.104  100.834   16.104   0.0000   0.0000   9.9788   0.8069  ?   ?       ?      ? 
1 1 1  -19   13   37 o   9.3084   0.7774   83.408   13.366   75.230   15.777  104.202   25.158   8.5900   0.9183   10.027   1.2545 -1.436798 1.554718 
1 1 1  -19   13   38 o   3.8812   1.0654   11.374   10.705   12.367   12.271   8.2088   21.899   3.6788   1.3163   4.0836   1.6757 -0.4048357 2.130832 
1 1 1  -19   13   39 o   15.104   0.6116  225.062   17.344  210.779   20.885  256.806   31.136   14.407   0.7248   15.801   0.9852 -1.393791 1.223121 
1 1 1  -19   13   40 o   8.8843   0.6551   80.697   11.610   74.499   15.764   88.044   17.162   8.5136   0.9258   9.2549   0.9272 -0.7412567 1.310282 
1 1 1  -19   13   41 o   4.2782   0.9556   19.054   11.237   32.345   13.463 -11.4703   20.402   5.4318   1.2631   3.1247   1.4342 2.307065 1.911125 
1 1 1  -19   13   42 o   13.398   0.6754  187.305   16.329  188.666   19.386  183.983   30.296   13.592   0.7132   13.205   1.1471 0.3865366 1.350752 
1 1 1  -19   13   43 o   4.3303   1.0821   13.186   11.052   4.9233   12.872   36.363   21.558   3.1147   1.2821   5.5459   1.7435 -2.431215 2.164170 
1 1 1  -19   13   44 o   12.167   0.6588  156.126   15.602  152.665   24.895  158.365   20.021   11.984   1.0387   12.350   0.8106 -0.3656111 1.317538 
1 1 1  -19   13   45 o   9.1126   0.9849   96.278   15.180   89.666   28.751   98.834   17.875   8.5555   1.7395   9.6697   0.9243 -1.114211 1.969811 
1 1 1  -19   13   46 o   3.5311   1.0312   8.0681   12.329 -17.1714   25.203   16.008   14.136   3.1883   1.5059   3.8739   1.4092 -0.6856232 2.062436 
1 1 1  -19   13   47 o   5.0201   1.0437   31.126   11.133   32.658   16.611   29.877   15.002   5.1078   1.5162   4.9324   1.4346 0.1754069 2.087330 
1 1 1  -19   14    1 o   25.404   0.6363  648.593   30.319  645.031   52.973  650.328   36.974   25.336   1.0454   25.472   0.7258 -0.1358662 1.272667 
1 1 1  -19   14    2 o   25.155   0.6283  630.299   29.661  648.593   52.205  621.579   36.043   25.408   1.0273   24.903   0.7237 0.5056038 1.256633 
1 1 1  -19   14    3 o   44.313   0.7535  1935.57   63.386  2092.71  110.196  1857.87   77.489   45.600   1.2083   43.026   0.9005 2.573429 1.506940 
1 1 1  -19   14    4 o   20.078   0.6186  397.665   23.176  423.378   41.566  386.065   27.918   20.530   1.0123   19.627   0.7112 0.9030895 1.237203 
1 1 1  -19   14    5 o   28.474   0.6257  785.437   33.652  898.472   59.795  733.040   40.711   29.908   0.9997   27.041   0.7528 2.867374 1.251400 
1 1 1  -19   14    6 f   11.644   0.7703  145.548   15.619  116.933   29.112  157.113   18.508   10.769   1.3517   12.519   0.7392 -1.749918 1.540588 
1 1 1  -19   14    7 o   12.175   0.6990  147.585   15.567  152.190   28.727  145.671   18.523   12.298   1.1680   12.053   0.7684 0.2447958 1.398071 
1 1 1  -19   14    8 o   33.793   0.6634  1152.19   42.136  1130.63   73.070  1162.93   51.575   33.530   1.0896   34.055   0.7572 -0.5252075 1.326897 
1 1 1  -19   14    9 o   14.007   0.6311  202.376   16.419  181.917   28.420  212.626   20.115   13.450   1.0565   14.564   0.6905 -1.114049 1.262138 
1 1 1  -19   14   10 o   17.047   0.6012  298.627   19.137  271.689   32.913  312.386   23.522   16.440   1.0010   17.654   0.6662 -1.213884 1.202410 
1 1 1  -19   14   11 o   25.914   0.6066  685.486   29.437  641.474   50.752  707.799   36.137   25.258   1.0047   26.571   0.6800 -1.313148 1.213180 
1 1 1  -19   14   12 o   23.819   0.5820  567.567   26.152  575.574   45.388  563.588   31.998   23.930   0.9484   23.709   0.6748 0.2205620 1.163935 
1 1 1  -19   14   13 o   19.748   0.5661  388.717   21.105  399.761   36.703  383.261   25.797   19.944   0.9202   19.552   0.6597 0.3921642 1.132217 
1 1 1  -19   14   14 o   27.194   0.6064  754.717   30.792  709.149   53.445  777.358   37.673   26.546   1.0066   27.842   0.6766 -1.295168 1.212864 
1 1 1  -19   14   15 o   13.010   0.5972  168.514   14.645  174.605   25.589  165.546   17.859   13.173   0.9713   12.846   0.6951 0.3270359 1.194371 
1 1 1  -19   14   16 o   26.632   0.5787  698.362   29.337  757.853   50.764  668.529   35.948   27.450   0.9247   25.814   0.6963 1.636368 1.157495 
1 1 1  -19   14   17 o   10.932   0.6291  117.293   13.111  129.373   22.678  111.229   16.068   11.337   1.0002   10.526   0.7632 0.8105850 1.258141 
1 1 1  -19   14   18 o   15.080   0.5631  224.538   16.162  240.666   27.897  216.390   19.829   15.471   0.9016   14.688   0.6750 0.7835178 1.126276 
1 1 1  -19   14   19 o   32.643   0.6378  1085.19   39.023  1033.08   67.468  1111.39   47.837   32.011   1.0538   33.274   0.7188 -1.263325 1.275641 
1 1 1  -19   14   20 o   26.338   0.4683  696.583   24.650  712.148   34.506  680.361   35.226   26.641   0.6476   26.035   0.6765 0.6053925 0.9365148 
1 1 1  -19   14   21 o   23.254   0.4577  543.186   21.265  558.851   29.673  526.647   30.489   23.601   0.6286   22.906   0.6655 0.6946735 0.9154756 
1 1 1  -19   14   22 o   7.0860   0.6231   50.463   8.8119   49.761   12.044   51.271   12.926   7.0343   0.8561   7.1378   0.9055 -0.1035247 1.246124 
1 1 1  -19   14   23 f   13.164   0.4731  173.934   12.450  173.181   17.364  174.730   17.861   13.135   0.6610   13.192   0.6770 -0.5740070E-01 0.9461384 
1 1 1  -19   14   24 o   16.060   0.4676  258.902   14.988  281.805   21.498  237.241   20.907   16.752   0.6416   15.367   0.6803 1.385510 0.9351374 
1 1 1  -19   14   25 o   13.259   0.4863  176.838   12.881  171.589   18.476  181.802   17.968   13.066   0.7070   13.453   0.6678 -0.3869095 0.9725695 
1 1 1  -19   14   26 o   24.436   0.4693  600.191   22.921  627.951   32.469  572.612   32.363   25.002   0.6493   23.870   0.6779 1.131926 0.9386944 
1 1 1  -19   14   27 o   6.1881   0.7942   39.915   9.5264   34.135   13.766   45.227   13.197   5.6869   1.2449   6.6892   0.9864 -1.002360 1.588301 
1 1 1  -19   14   28 f   19.942   0.4658  399.631   18.565  419.246   26.417  380.491   26.095   20.427   0.6466   19.456   0.6706 0.9704857 0.9315596 
1 1 1  -19   14   29 o   5.8226   1.1679   34.550   13.214   38.588   24.946   32.974   15.579   6.0733   1.8700   5.5719   1.3998 0.5013685 2.335890 
1 1 1  -19   14   30 o   33.184   0.6415  1111.32   40.362  1116.89   69.128  1108.43   49.717   33.192   1.0413   33.175   0.7493 0.1705551E-01 1.282908 
1 1 1  -19   14   31 o   23.388   0.6816  554.358   31.833  587.217   44.927  521.230   45.110   24.094   0.9323   22.682   0.9944 1.411892 1.363119 
1 1 1  -19   14   32 o   8.8239   0.9745   79.919   17.181   85.103   24.709   75.066   23.905   9.1043   1.3570   8.5436   1.3990 0.5606565 1.949006 
1 1 1  -19   14   33 o   8.0598   0.9720   65.923   15.669   65.923   15.669   0.0000   0.0000   8.0598   0.9720  ?   ?       ?      ? 
1 1 1  -19   14   34 o   5.4150   1.2659   31.276   13.465   31.276   13.465   0.0000   0.0000   5.4150   1.2659  ?   ?       ?      ? 
1 1 1  -19   14   35 o   11.917   0.7421  143.467   17.688  143.467   17.688   0.0000   0.0000   11.917   0.7421  ?   ?       ?      ? 
1 1 1  -19   14   36 o   11.524   0.6816  126.370   14.545  112.990   17.181  160.214   27.325   10.553   0.8140   12.494   1.0935 -1.941269 1.363219 
1 1 1  -19   14   37 o   6.4263   0.8896   43.755   10.853   41.692   14.008   46.853   17.167   6.2622   1.1612   6.5904   1.3479 -0.3281498 1.779122 
1 1 1  -19   14   38 f   17.014   0.5022  292.626   17.052  281.110   23.199  306.158   25.149   16.656   0.6964   17.373   0.7238 -0.7170658 1.004440 
1 1 1  -19   14   39 o   6.6797   0.8943   52.898   11.155   70.734   14.584   27.754   17.316   8.3099   0.8775   5.0495   1.5585 3.260396 1.788597 
1 1 1  -19   14   40 o   21.899   0.4951  486.887   21.660  471.966   29.772  503.664   31.571   21.548   0.6908   22.250   0.7095 -0.7019653 0.9902570 
1 1 1  -19   14   41 o   8.1725   0.7050   68.355   11.436   59.644   15.149   79.896   17.438   7.5754   0.9999   8.7696   0.9942 -1.194139 1.410069 
1 1 1  -19   14   42 o   7.8685   0.8658   61.389   12.533   54.589   14.734   79.181   23.833   7.2163   1.0209   8.5207   1.3986 -1.304380 1.731540 
1 1 1  -19   14   43 o   5.3047   1.1082   31.023   11.518   28.609   13.426   37.753   22.416   5.0144   1.3205   5.5951   1.7801 -0.5806761 2.216362 
1 1 1  -19   14   44 o   14.827   0.6446  226.003   17.504  218.516   20.802  244.165   32.399   14.555   0.7146   15.099   1.0729 -0.5438747 1.289101 
1 1 1  -19   14   45 o   10.485   0.8318  116.652   15.782  132.102   29.966  110.722   18.565   10.752   1.3935   10.217   0.9085 0.5348520 1.663529 
1 1 1  -19   14   46 o   7.8361   1.0454   68.466   14.698   86.733   27.709   61.314   17.339   8.2535   1.7338   7.4187   1.1686 0.8348098 2.090815 
1 1 1  -19   15    1 o   4.0498   1.0305   3.7133   10.768   30.912   20.666  -6.4218   12.615   5.5203   1.7024   2.5793   1.1616 2.940957 2.060986 
1 1 1  -19   15    2 o   3.7976   1.0840   2.3651   10.746   18.197   23.649  -1.7546   12.064   4.8495   1.8123   2.7456   1.1898 2.103887 2.167994 
1 1 1  -19   15    3 o   51.443   0.8420  2662.85   81.763  2674.89  141.376  2656.80  100.224   51.469   1.3734   51.418   0.9746 0.5085754E-01 1.684080 
1 1 1  -19   15    4 o   27.505   0.6187  730.565   32.211  848.405   57.143  675.684   38.997   29.055   0.9834   25.956   0.7512 3.098635 1.237466 
1 1 1  -19   15    5 o   35.060   0.6707  1211.36   44.492  1307.41   77.862  1164.80   54.215   36.048   1.0800   34.073   0.7956 1.975422 1.341378 
1 1 1  -19   15    6 o   11.412   0.7209  122.637   14.491  148.786   29.476  114.303   16.641   12.150   1.2130   10.674   0.7795 1.476276 1.441867 
1 1 1  -19   15    7 o   61.360   0.9590  3861.47  110.053  3631.73  190.309  3976.91  134.897   59.853   1.5898   62.866   1.0729 -3.012737 1.917960 
1 1 1  -19   15    8 o   24.876   0.5974  614.262   28.093  642.736   48.915  600.248   34.316   25.286   0.9672   24.466   0.7013 0.8198547 1.194718 
1 1 1  -19   15    9 o   33.475   0.6688  1148.48   41.859  1062.03   72.128  1192.38   51.401   32.474   1.1105   34.476   0.7455 -2.001846 1.337541 
1 1 1  -19   15   10 o   36.312   0.6906  1351.86   46.869  1250.89   80.828  1403.02   57.528   35.232   1.1471   37.392   0.7693 -2.160057 1.381149 
1 1 1  -19   15   11 o   9.1608   0.7149   84.311   12.217   84.803   21.622   84.080   14.808   9.1702   1.1789   9.1513   0.8090 0.1885891E-01 1.429833 
1 1 1  -19   15   12 o   24.414   0.5855  594.178   26.996  612.063   46.929  585.333   33.004   24.670   0.9512   24.158   0.6831 0.5114841 1.171025 
1 1 1  -19   15   13 o   21.870   0.5866  488.583   23.855  457.945   41.700  503.488   29.084   21.333   0.9774   22.407   0.6490 -1.074871 1.173213 
1 1 1  -19   15   14 o   25.593   0.5864  657.987   28.259  658.209   49.059  657.877   34.571   25.576   0.9591   25.610   0.6750 -0.3340340E-01 1.172767 
1 1 1  -19   15   15 o   39.599   0.6982  1586.90   52.002  1552.20   89.936  1604.34   63.737   39.228   1.1463   39.970   0.7973 -0.7424965 1.396351 
1 1 1  -19   15   16 o   24.222   0.5720  584.862   26.235  602.746   45.370  575.878   32.157   24.482   0.9266   23.962   0.6710 0.5196686 1.144053 
1 1 1  -19   15   17 o   4.1750   0.9382   17.765   9.5618   1.6867   16.960   25.258   11.577   3.4456   1.4491   4.9045   1.1920 -1.458873 1.876342 
1 1 1  -19   15   18 o   28.729   0.6112  845.855   32.801  784.927   56.678  876.535   40.220   27.905   1.0156   29.553   0.6805 -1.648096 1.222445 
1 1 1  -19   15   19 o   6.3341   0.9084   44.925   10.545   31.872   18.263   51.453   12.916   5.5195   1.5762   7.1487   0.9034 -1.629169 1.816773 
1 1 1  -19   15   20 f   7.6056   0.7306   54.704   10.618   71.061   18.687   46.905   12.904   8.3874   1.1140   6.8239   0.9455 1.563519 1.461159 
1 1 1  -19   15   21 o   10.510   0.5121  110.880   10.758  109.991   14.930  111.839   15.514   10.467   0.7132   10.553   0.7350 -0.8626270E-01 1.024177 
1 1 1  -19   15   22 o   10.004   0.5177  100.461   10.331   99.270   14.070  101.854   15.217   9.9410   0.7077   10.066   0.7558 -0.1253672 1.035392 
1 1 1  -19   15   23 o   10.806   0.4955  117.303   10.676  116.846   14.539  117.839   15.729   10.785   0.6740   10.827   0.7264 -0.4174614E-01 0.9909446 
1 1 1  -19   15   24 o   19.062   0.4584  365.041   17.469  353.528   24.715  376.536   24.695   18.760   0.6587   19.364   0.6377 -0.6035595 0.9167843 
1 1 1  -19   15   25 o   33.133   0.5143  1103.51   34.075  1077.15   47.569  1131.29   48.835   32.727   0.7268   33.539   0.7280 -0.8120155 1.028699 
1 1 1  -19   15   26 o   28.627   0.6135  812.998   32.591  791.427   39.103  862.070   58.980   28.057   0.6969   29.197   1.0100 -1.139784 1.227096 
1 1 1  -19   15   27 o   16.370   0.4852  268.646   15.861  254.937   21.737  284.257   23.196   15.925   0.6825   16.815   0.6898 -0.8898773 0.9703334 
1 1 1  -19   15   28 o   23.249   0.5715  542.721   25.219  538.626   31.053  550.654   43.225   23.148   0.6707   23.350   0.9256 -0.2019444 1.143088 
1 1 1  -19   15   29 o   23.639   0.6832  564.946   32.272  597.741   46.252  533.834   45.051   24.311   0.9512   22.967   0.9808 1.344461 1.366307 
1 1 1  -19   15   30 o   10.921   0.8368  122.527   18.113  108.494   26.315  135.161   24.968   10.305   1.2768   11.537   1.0821 -1.231405 1.673691 
1 1 1  -19   15   31 o   32.285   0.7366  1058.53   47.554  1078.57   67.080  1038.29   67.425   32.599   1.0289   31.972   1.0544 0.6264210 1.473240 
1 1 1  -19   15   32 o   6.3254   1.2084   42.202   14.730   42.202   14.730   0.0000   0.0000   6.3254   1.2084  ?   ?       ?      ? 
1 1 1  -19   15   33 o   15.344   0.6417  230.030   17.938  218.559   21.118  259.747   33.990   14.721   0.7173   15.968   1.0643 -1.246471 1.283459 
1 1 1  -19   15   34 o   16.303   0.6042  255.535   18.147  235.950   21.438  305.038   34.083   15.293   0.7009   17.314   0.9843 -2.021278 1.208328 
1 1 1  -19   15   35 o   19.678   0.5845  373.981   21.384  344.846   25.448  443.988   39.447   18.479   0.6886   20.877   0.9447 -2.398518 1.169030 
1 1 1  -19   15   36 o   14.306   0.5185  206.608   14.791  198.959   20.005  215.831   21.967   14.020   0.7135   14.592   0.7527 -0.5723848 1.037087 
1 1 1  -19   15   37 o   16.761   0.4997  283.119   16.702  264.429   22.616  305.541   24.771   16.157   0.6999   17.364   0.7133 -1.206406 0.9993026 
1 1 1  -19   15   38 o   8.2645   0.7234   68.178   11.685   51.264   15.192   92.683   18.286   7.0355   1.0796   9.4934   0.9631 -2.457918 1.446761 
1 1 1  -19   15   39 o   15.919   0.5094  256.277   16.170  236.710   21.902  279.720   23.974   15.255   0.7178   16.582   0.7229 -1.326164 1.018770 
1 1 1  -19   15   40 o   7.1229   0.8403   52.277   11.361   36.071   14.784   75.646   17.753   5.7193   1.3193   8.5265   1.0411 -2.807183 1.680620 
1 1 1  -19   15   41 o   8.5039   0.6967   73.826   11.712   60.783   15.457   91.412   17.948   7.6297   1.0129   9.3780   0.9569 -1.748240 1.393474 
1 1 1  -19   15   42 o   7.1536   0.9814   62.079   12.181   68.499   14.456   46.358   22.622   8.1048   0.8918   6.2024   1.7484 1.902375 1.962734 
1 1 1  -19   15   43 o   5.7234   1.0876   38.246   11.836   38.251   13.837   38.233   22.848   5.8428   1.2233   5.6040   1.7986 0.2387195 2.175201 
1 1 1  -19   15   44 o   3.2153   1.0049  -0.1317   12.474   2.3541   15.688  -4.4062   20.571   3.1647   1.3641   3.2659   1.4759 -0.1011465 2.009796 
1 1 1  -19   15   45 o   4.5561   1.1414   25.086   13.020   12.926   25.738   29.267   15.094   4.1727   1.7716   4.9396   1.4396 -0.7669630 2.282802 
1 1 1  -19   15   46 o   4.7103   1.1601   28.592   13.453   17.971   26.082   32.442   15.704   4.3004   1.8022   5.1202   1.4614 -0.8198218 2.320277 
1 1 1  -19   16    1 o   23.098   0.6102  529.212   26.591  555.849   46.525  516.289   32.406   23.508   0.9896   22.688   0.7142 0.8204784 1.220365 
1 1 1  -19   16    2 o   40.631   0.7312  1642.53   56.132  1718.29   97.838  1605.35   68.533   41.281   1.1850   39.980   0.8571 1.301094 1.462489 
1 1 1  -19   16    3 o   15.131   0.6901  237.271   18.525  214.755   34.738  246.219   21.899   14.594   1.1902   15.669   0.6988 -1.075120 1.380163 
1 1 1  -19   16    4 o   26.297   0.6326  692.042   31.086  702.633   54.971  687.063   37.692   26.423   1.0402   26.172   0.7201 0.2510414 1.265140 
1 1 1  -19   16    5 o   18.314   0.6318  335.601   21.161  340.414   38.903  333.579   25.218   18.389   1.0578   18.238   0.6914 0.1509666 1.263672 
1 1 1  -19   16    6 o   8.4293   0.8702   71.530   12.354   75.224   24.837   70.316   14.241   8.4913   1.5182   8.3672   0.8510 0.1240892 1.740459 
1 1 1  -19   16    7 o   3.9155   1.0560   10.582   10.694   12.244   19.720   9.8892   12.729   4.2551   1.6398   3.5759   1.3309 0.6792014 2.111926 
1 1 1  -19   16    8 o   21.875   0.5992  487.068   24.530  462.051   42.505  499.560   30.037   21.430   0.9917   22.319   0.6729 -0.8895569 1.198449 
1 1 1  -19   16    9 o   20.288   0.5768  410.094   22.141  423.366   38.370  403.469   27.110   20.519   0.9350   20.057   0.6758 0.4613762 1.153662 
1 1 1  -19   16   10 f   27.881   0.6056  777.767   31.962  791.424   55.132  770.854   39.226   28.043   0.9830   27.719   0.7076 0.3246002 1.211169 
1 1 1  -19   16   11 o   9.0141   0.7531   85.370   12.540   72.127   21.497   92.200   15.438   8.4469   1.2725   9.5812   0.8057 -1.134279 1.506103 
1 1 1  -19   16   12 o   27.714   0.6111  777.797   31.834  754.534   55.024  789.501   39.029   27.376   1.0050   28.052   0.6956 -0.6764355 1.222250 
1 1 1  -19   16   13 o   33.748   0.6510  1148.29   41.365  1136.18   71.625  1154.35   50.668   33.582   1.0664   33.913   0.7470 -0.3317909 1.302048 
1 1 1  -19   16   14 o   24.016   0.6120  606.282   27.026  507.746   46.624  656.146   33.166   22.453   1.0383   25.580   0.6483 -3.126621 1.224034 
1 1 1  -19   16   15 o   25.353   0.5774  641.661   27.677  658.257   47.959  633.375   33.889   25.578   0.9375   25.127   0.6744 0.4510174 1.154853 
1 1 1  -19   16   16 o   28.589   0.5955  815.592   32.247  840.935   55.729  802.836   39.538   28.897   0.9643   28.282   0.6990 0.6149578 1.190975 
1 1 1  -19   16   17 o   29.282   0.6073  866.406   33.481  851.348   57.874  873.980   41.046   29.059   0.9958   29.504   0.6956 -0.4449558 1.214677 
1 1 1  -19   16   18 o   13.566   0.6057  191.825   15.290  165.964   26.062  205.399   18.882   12.827   1.0159   14.306   0.6599 -1.478377 1.211427 
1 1 1  -19   16   19 o   22.747   0.5690  519.692   24.383  521.112   42.314  518.985   29.833   22.751   0.9299   22.743   0.6559 0.8195877E-02 1.137956 
1 1 1  -19   16   20 o   11.259   0.6115  124.613   13.162  137.342   22.630  118.105   16.181   11.675   0.9691   10.843   0.7461 0.8317680 1.223080 
1 1 1  -19   16   21 o   5.1721   1.0003   25.868   10.915   41.290   17.256   15.584   14.092   6.2461   1.4142   4.0982   1.4150 2.147935 2.000595 
1 1 1  -19   16   22 o   8.2112   0.6087   68.965   9.7378   73.195   12.666   62.850   15.229   8.5317   0.7423   7.8907   0.9650 0.6409249 1.217431 
1 1 1  -19   16   23 o   17.493   0.4578  307.734   15.930  311.321   21.506  303.374   23.711   17.610   0.6106   17.376   0.6823 0.2345562 0.9156359 
1 1 1  -19   16   24 o   19.232   0.5402  367.320   19.423  358.729   23.471  385.984   34.594   18.901   0.6209   19.564   0.8841 -0.6629753 1.080393 
1 1 1  -19   16   25 o   13.726   0.6136  198.802   15.677  218.429   19.545  163.397   26.251   14.744   0.6628   12.708   1.0329 2.035707 1.227271 
1 1 1  -19   16   26 o   3.3772   0.9632   0.0194   9.8940  -7.2469   11.964   15.743   17.599   2.4493   1.1143   4.3051   1.5714 -1.855819 1.926364 
1 1 1  -19   16   27 o   16.404   0.5959  277.670   18.275  290.490   22.493  252.774   31.346   17.000   0.6615   15.808   0.9914 1.191987 1.191872 
1 1 1  -19   16   28 o   9.7815   0.9102   95.898   17.638  115.610   26.995   81.214   23.299   10.646   1.2679   8.9173   1.3064 1.728498 1.820461 
1 1 1  -19   16   29 o   16.353   0.7110  271.099   23.203  269.332   33.898  272.657   31.827   16.295   1.0402   16.410   0.9697 -0.1154747 1.422076 
1 1 1  -19   16   30 o   11.271   0.7103  125.641   15.436  140.624   26.076  117.557   19.152   11.758   1.1088   10.783   0.8881 0.9748487 1.420627 
1 1 1  -19   16   31 o   12.874   0.6598  164.775   16.360  179.787   27.576  156.621   20.323   13.298   1.0369   12.451   0.8161 0.8473806 1.319524 
1 1 1  -19   16   32 o   21.164   0.6189  457.792   23.921  464.320   28.643  442.741   43.492   21.470   0.6670   20.857   1.0426 0.6131153 1.237739 
1 1 1  -19   16   33 o   15.876   0.6365  250.534   18.082  244.308   21.152  267.433   34.849   15.566   0.6794   16.187   1.0765 -0.6203365 1.272954 
1 1 1  -19   16   34 o   15.949   0.6116  237.620   17.848  210.910   20.865  310.461   34.456   14.447   0.7221   17.450   0.9873 -3.002705 1.223164 
1 1 1  -19   16   35 o   11.032   0.5847  124.815   12.706  131.548   16.873  115.996   19.312   11.396   0.7403   10.668   0.9051 0.7283516 1.169326 
1 1 1  -19   16   36 o   10.686   0.6050  119.012   12.597  133.004   16.737  100.728   19.133   11.454   0.7306   9.9185   0.9645 1.535952 1.209966 
1 1 1  -19   16   37 o   4.6714   0.9560   20.038   10.218   7.2162   13.194   39.254   16.151   3.3524   1.3267   5.9904   1.3770 -2.637952 1.912080 
1 1 1  -19   16   38 o   8.5808   0.6907   77.225   11.567   83.665   15.233   68.456   17.776   9.0437   0.8422   8.1179   1.0949 0.9258108 1.381332 
1 1 1  -19   16   39 o   10.893   0.5953  120.910   12.861  115.982   16.984  127.535   19.691   10.648   0.7975   11.138   0.8840 -0.4893446 1.190542 
1 1 1  -19   16   40 o   5.5703   0.9717   34.253   10.585   32.710   13.609   36.615   16.840   5.4417   1.2731   5.6989   1.4684 -0.2572045 1.943430 
1 1 1  -19   16   41 o   6.3999   0.8656   43.347   10.742   31.645   14.078   59.657   16.619   5.3002   1.3301   7.4996   1.1080 -2.199399 1.731170 
1 1 1  -19   16   42 o   6.5255   1.0291   49.152   12.118   50.034   14.215   46.807   23.183   6.8652   1.0353   6.1857   1.7788 0.6795311 2.058123 
1 1 1  -19   16   43 o   7.8528   0.9469   69.842   12.732   70.438   14.947   68.267   24.299   8.1786   0.9138   7.5269   1.6589 0.6517272 1.893897 
1 1 1  -19   16   44 o   3.2859   1.0162   1.6770   12.155  -0.1095   15.105   4.9593   20.473   2.9786   1.3102   3.5933   1.5536 -0.6146777 2.032306 
1 1 1  -19   16   45 o   7.8604   0.9707   65.528   14.268   41.479   17.625  111.249   24.302   5.7930   1.5069   9.9278   1.2239 -4.134721 1.941337 
1 1 1  -19   17    1 o   51.669   0.8427  2667.27   82.472  2781.36  142.840  2610.21  101.009   52.415   1.3626   50.923   0.9918 1.491524 1.685313 
1 1 1  -19   17    2 o   19.266   0.6443  373.179   22.681  373.393   41.610  373.088   27.054   19.249   1.0809   19.284   0.7015 -0.3517342E-01 1.288525 
1 1 1  -19   17    3 o   26.525   0.6190  685.747   30.980  771.137   54.978  646.018   37.500   27.679   0.9931   25.371   0.7390 2.307978 1.237944 
1 1 1  -19   17    4 o   30.895   0.6484  945.685   37.804  1002.27   66.240  918.354   46.037   31.543   1.0500   30.246   0.7610 1.297018 1.296791 
1 1 1  -19   17    5 o   8.0693   0.9315   66.151   12.248   68.629   25.754   65.427   13.923   8.0700   1.6513   8.0687   0.8628 0.1343727E-02 1.863088 
1 1 1  -19   17    6 o   22.021   0.6036  472.982   24.866  527.532   44.808  448.706   29.892   22.895   0.9786   21.147   0.7067 1.747335 1.207105 
1 1 1  -19   17    7 o   34.899   0.6760  1221.42   44.475  1237.60   77.260  1213.41   54.391   35.036   1.1026   34.762   0.7823 0.2740021 1.351925 
1 1 1  -19   17    8 o   4.3949   1.1015   17.043   12.112   18.346   17.621   15.876   16.677   4.5076   1.5809   4.2821   1.5343 0.2255039 2.202975 
1 1 1  -19   17    9 o   32.270   0.6252  1050.77   38.508  1060.33   47.911  1033.34   64.723   32.504   0.7370   32.037   1.0101 0.4670601 1.250412 
1 1 1  -19   17   10 o   37.011   0.6640  1381.51   46.725  1390.02   57.839  1365.53   79.278   37.209   0.7772   36.813   1.0768 0.3961029 1.327965 
1 1 1  -19   17   11 o   20.221   0.5552  410.256   21.554  409.463   26.930  411.670   35.952   20.206   0.6664   20.237   0.8883 -0.3144264E-01 1.110464 
1 1 1  -19   17   12 o   27.035   0.6105  750.400   30.817  689.101   53.142  781.457   37.826   26.159   1.0158   27.911   0.6776 -1.751907 1.221032 
1 1 1  -19   17   13 o   32.181   0.6354  1041.91   38.614  1040.87   66.622  1042.44   47.385   32.138   1.0365   32.224   0.7352 -0.8597946E-01 1.270798 
1 1 1  -19   17   14 o   24.018   0.5768  579.538   26.146  580.719   45.205  578.945   32.050   24.016   0.9411   24.020   0.6672 -0.3995895E-02 1.153629 
1 1 1  -19   17   15 o   21.041   0.5559  436.177   22.292  473.763   38.466  417.170   27.354   21.696   0.8865   20.387   0.6709 1.308914 1.111725 
1 1 1  -19   17   16 f   12.830   0.6057  168.315   14.539  157.832   25.121  173.595   17.829   12.510   1.0040   13.150   0.6779 -0.6399612 1.211446 
1 1 1  -19   17   17 o   4.5780   1.0084   20.696   9.8179   22.522   16.969   19.777   12.037   4.7744   1.5518   4.3816   1.2881 0.3928475 2.016726 
1 1 1  -19   17   18 o   33.877   0.6386  1151.84   40.932  1164.72   70.549  1145.30   50.255   33.985   1.0379   33.769   0.7441 0.2155762 1.277117 
1 1 1  -19   17   19 o   10.746   0.6488  118.075   13.266  110.530   22.140  122.302   16.571   10.461   1.0582   11.031   0.7511 -0.5701809 1.297671 
1 1 1  -19   17   20 o   18.378   0.6417  341.996   23.470  307.830   33.523  374.842   32.869   17.465   0.9597   19.291   0.8519 -1.826160 1.283318 
1 1 1  -19   17   21 o   21.331   0.6414  459.253   27.336  443.890   39.054  474.010   38.277   20.976   0.9309   21.686   0.8825 -0.7095947 1.282754 
1 1 1  -19   17   22 o   22.522   0.5385  499.571   22.875  479.195   27.772  542.558   40.339   21.844   0.6357   23.200   0.8694 -1.356335 1.076989 
1 1 1  -19   17   23 o   8.8837   0.7076   82.958   11.227   87.380   13.391   72.496   20.598   9.3215   0.7183   8.4460   1.2194 0.8754520 1.415244 
1 1 1  -19   17   24 o   10.437   0.6411  110.941   12.116  112.380   14.412  107.474   22.371   10.574   0.6815   10.300   1.0860 0.2740860 1.282155 
1 1 1  -19   17   25 o   13.975   0.5942  196.788   15.692  196.584   19.264  197.192   27.051   13.983   0.6888   13.968   0.9683 0.1514816E-01 1.188363 
1 1 1  -19   17   26 o   15.795   0.4914  250.402   15.507  235.382   21.430  266.913   22.467   15.298   0.7004   16.292   0.6895 -0.9938898 0.9828510 
1 1 1  -19   17   27 o   17.477   0.4866  308.004   16.966  321.176   23.504  293.675   24.515   17.873   0.6575   17.081   0.7176 0.7911453 0.9732866 
1 1 1  -19   17   28 o   22.400   0.5988  507.326   25.268  504.047   43.724  508.970   30.962   22.309   0.9799   22.490   0.6884 -0.1804905 1.197552 
1 1 1  -19   17   29 o   26.911   0.6039  727.023   30.875  746.257   52.955  717.117   38.003   27.138   0.9757   26.685   0.7121 0.4531364 1.207880 
1 1 1  -19   17   30 o   28.011   0.6126  797.847   32.549  780.444   55.307  807.068   40.259   27.724   0.9975   28.298   0.7113 -0.5745754 1.225116 
1 1 1  -19   17   31 o   13.628   0.6610  176.918   16.492  161.705   19.360  217.156   31.486   12.656   0.7648   14.599   1.0784 -1.942618 1.322056 
1 1 1  -19   17   32 o   17.167   0.6327  297.520   19.773  295.585   23.496  302.214   36.605   17.121   0.6862   17.213   1.0633 -0.9139252E-01 1.265490 
1 1 1  -19   17   33 o   5.9371   1.0741   41.252   12.094   46.244   13.731   23.979   25.540   6.7319   1.0198   5.1423   1.8906 1.589564 2.148103 
1 1 1  -19   17   34 o   13.627   0.6579  178.069   16.116  164.839   18.723  215.908   31.664   12.760   0.7337   14.495   1.0922 -1.735438 1.315748 
1 1 1  -19   17   35 o   10.863   0.5783  119.897   12.508  118.900   16.879  121.112   18.629   10.821   0.7799   10.905   0.8542 -0.8368683E-01 1.156651 
1 1 1  -19   17   36 o   3.1448   0.9235   2.7057   9.2887   0.0402   11.684   7.2844   15.313   2.7559   1.1824   3.5337   1.4190 -0.7777629 1.847063 
1 1 1  -19   17   37 f   10.038   0.6148  102.999   12.251  101.588   16.315  104.823   18.549   9.9732   0.8179   10.103   0.9180 -0.1301765 1.229518 
1 1 1  -19   17   38 o   2.8249   0.8742  -4.0838   9.3756  -9.8787   12.041   4.8406   14.942   2.3128   1.0756   3.3370   1.3784 -1.024225 1.748402 
1 1 1  -19   17   39 o   4.3172   0.9714   20.227   10.056   27.430   12.849   8.8415   16.154   4.9853   1.2816   3.6491   1.4602 1.336284 1.942827 
1 1 1  -19   17   40 o   20.279   0.4921  419.853   19.932  409.322   27.387  431.713   29.065   20.017   0.6841   20.542   0.7075 -0.5251102 0.9841176 
1 1 1  -19   17   41 f   2.5122   0.8093  -7.0544   9.2112  -0.4074   11.701 -17.8834   14.936   2.6786   1.1663   2.3458   1.1224 0.3328238 1.618688 
1 1 1  -19   17   42 o   5.3318   0.9490   33.073   10.117   36.171   13.387   28.948   15.448   5.6747   1.2161   4.9889   1.4571 0.6857815 1.897905 
1 1 1  -19   17   43 o   8.2776   0.8892   71.860   14.227   59.602   17.571   95.195   24.243   7.3535   1.1947   9.2018   1.3173 -1.848252 1.778404 
1 1 1  -19   17   44 f   7.5156   1.0545   76.242   14.556   93.653   17.989   43.219   24.774   9.3351   0.9635   5.6960   1.8761 3.639076 2.109086 
1 1 1  -19   17   45 o   3.7883   1.0531   13.578   12.371   21.414   15.767   1.0292   19.953   4.2450   1.4949   3.3317   1.4836 0.9133153 2.106130 
1 1 1  -19   18    1 o   11.698   0.7596  137.363   17.772   0.0000   0.0000  137.363   17.772  ?   ?    11.698   0.7596      ?      ? 
1 1 1  -19   18    2 o   27.872   0.7263  779.539   40.485   0.0000   0.0000  779.539   40.485  ?   ?    27.872   0.7263      ?      ? 
1 1 1  -19   18    3 o   23.672   0.6246  560.528   27.489  570.598   49.107  555.932   33.173   23.804   1.0315   23.540   0.7046 0.2642994 1.249173 
1 1 1  -19   18    4 o   15.332   0.6360  229.890   17.884  252.430   33.319  220.769   21.196   15.831   1.0524   14.833   0.7145 0.9971275 1.271991 
1 1 1  -19   18    5 o   30.548   0.6447  924.104   37.119  980.397   65.219  897.132   45.144   31.199   1.0452   29.896   0.7550 1.303204 1.289374 
1 1 1  -19   18    6 o   32.807   0.6583  1071.69   40.667  1114.39   71.266  1051.07   49.521   33.256   1.0715   32.358   0.7652 0.8987312 1.316661 
1 1 1  -19   18    7 o   18.978   0.5521  352.362   20.302  326.781   25.334  398.274   33.940   18.047   0.7019   19.908   0.8524 -1.861109 1.104191 
1 1 1  -19   18    8 o   3.2155   0.8805   3.1046   9.2642   14.464   12.067 -13.2040   14.458   3.9028   1.3101   2.5281   1.1767 1.374667 1.760998 
1 1 1  -19   18    9 o   33.496   0.6338  1130.08   40.476  1134.23   50.230  1122.39   68.353   33.612   0.7472   33.379   1.0239 0.2333145 1.267537 
1 1 1  -19   18   10 o   24.395   0.5681  596.549   26.574  593.061   33.120  602.851   44.521   24.311   0.6812   24.479   0.9094 -0.1672192 1.136216 
1 1 1  -19   18   11 o   34.432   0.6385  1197.88   41.767  1208.78   51.697  1177.38   70.875   34.693   0.7451   34.171   1.0371 0.5219727 1.276954 
1 1 1  -19   18   12 o   16.380   0.5479  265.553   17.314  254.904   21.588  284.748   28.985   15.936   0.6773   16.824   0.8614 -0.8878040 1.095826 
1 1 1  -19   18   13 o   20.058   0.5472  404.067   20.933  403.399   25.948  405.310   35.423   20.050   0.6471   20.067   0.8826 -0.1713753E-01 1.094432 
1 1 1  -19   18   14 o   15.791   0.6130  260.970   17.936  222.507   30.670  280.963   22.112   14.851   1.0326   16.732   0.6608 -1.880668 1.225931 
1 1 1  -19   18   15 f   17.105   0.6373  295.047   21.747  283.738   31.507  305.337   30.055   16.787   0.9384   17.423   0.8625 -0.6364880 1.274577 
1 1 1  -19   18   16 o   15.570   0.6471  245.092   20.063  225.177   28.898  263.622   27.875   14.951   0.9664   16.189   0.8609 -1.238217 1.294268 
1 1 1  -19   18   17 o   18.448   0.6366  343.375   23.442  329.483   33.785  356.271   32.552   18.082   0.9342   18.813   0.8651 -0.7309437 1.273274 
1 1 1  -19   18   18 o   18.380   0.6272  339.951   23.035  352.435   33.413  328.643   31.800   18.700   0.8934   18.059   0.8804 0.6401539 1.254341 
1 1 1  -19   18   19 o   15.480   0.6494  242.022   19.945  282.402   28.659  204.093   27.776   16.743   0.8559   14.218   0.9768 2.525236 1.298707 
1 1 1  -19   18   20 o   11.011   0.7180  122.543   15.811  123.915   22.434  121.188   22.287   11.073   1.0130   10.950   1.0177 0.1230383 1.435945 
1 1 1  -19   18   21 o   18.558   0.6397  347.706   23.725  337.522   33.892  357.493   33.224   18.287   0.9267   18.828   0.8823 -0.5413437 1.279492 
1 1 1  -19   18   22 o   14.286   0.6023  208.616   16.533  194.801   26.984  216.918   20.919   13.885   0.9717   14.687   0.7121 -0.8020639 1.204696 
1 1 1  -19   18   23 o   12.590   0.4982  157.564   12.414  147.501   16.225  171.772   19.279   12.115   0.6697   13.066   0.7377 -0.9517584 0.9963487 
1 1 1  -19   18   24 o   7.7254   0.6681   61.612   9.8913   65.481   12.566   55.310   16.038   8.0638   0.7791   7.3870   1.0856 0.6768084 1.336221 
1 1 1  -19   18   25 o   23.049   0.4636  532.108   21.330  504.748   29.069  564.021   31.395   22.411   0.6486   23.687   0.6627 -1.276747 0.9272569 
1 1 1  -19   18   26 o   16.799   0.4929  284.393   16.498  289.371   22.498  278.603   24.264   16.963   0.6631   16.635   0.7293 0.3283958 0.9857417 
1 1 1  -19   18   27 o   18.479   0.5973  341.894   21.040  353.956   35.898  335.582   25.968   18.700   0.9599   18.258   0.7112 0.4419708 1.194609 
1 1 1  -19   18   28 o   9.3756   0.9364   99.540   14.793   73.076   26.617  111.366   17.794   8.2516   1.6702   10.500   0.8473 -2.248140 1.872804 
1 1 1  -19   18   29 o   12.700   0.6713  166.735   16.207  152.620   26.895  174.784   20.309   12.240   1.0987   13.160   0.7716 -0.9200983 1.342568 
1 1 1  -19   18   30 o   5.8064   1.8755   35.133   24.813   0.0000   0.0000   35.133   24.813  ?   ?    5.8064   1.8755      ?      ? 
1 1 1  -19   18   31 o   3.3110   1.0462  -7.7457   13.398 -11.4105   16.471  -0.5787   23.034   2.7969   1.2855   3.8251   1.6509 -1.028188 2.092347 
1 1 1  -19   18   32 o   16.174   0.6246  258.286   18.373  248.526   21.662  283.313   34.687   15.692   0.6902   16.656   1.0412 -0.9645643 1.249236 
1 1 1  -19   18   33 o   13.370   0.6578  173.139   15.761  162.527   18.318  203.388   30.927   12.673   0.7227   14.068   1.0992 -1.394929 1.315525 
1 1 1  -19   18   34 o   13.832   0.5262  193.904   14.458  193.318   19.338  194.647   21.770   13.819   0.6997   13.844   0.7862 -0.2531338E-01 1.052487 
1 1 1  -19   18   35 o   9.8971   0.6258  100.923   12.178  105.268   16.045   95.018   18.703   10.172   0.7887   9.6220   0.9719 0.5503006 1.251639 
1 1 1  -19   18   36 o   12.452   0.5391  157.058   13.344  150.598   17.776  165.399   20.199   12.170   0.7303   12.735   0.7930 -0.5651379 1.078104 
1 1 1  -19   18   37 o   6.6975   0.8473   49.439   10.672   55.703   13.879   40.377   16.693   7.3522   0.9439   6.0429   1.4075 1.309376 1.694649 
1 1 1  -19   18   38 o   6.1598   0.8959   40.230   10.536   33.645   13.567   50.233   16.722   5.5358   1.2544   6.7838   1.2794 -1.247965 1.791794 
1 1 1  -19   18   39 o   21.691   0.4901  480.074   21.248  468.854   29.411  492.325   30.730   21.431   0.6862   21.952   0.7000 -0.5207844 0.9801912 
1 1 1  -19   18   40 o   4.0116   0.9507   16.802   9.7539   25.062   12.796   5.3470   15.069   4.7099   1.3105   3.3132   1.3776 1.396647 1.901401 
1 1 1  -19   18   41 o   9.1128   0.6612   85.747   11.901   69.545   15.786  107.086   18.116   8.1150   0.9726   10.111   0.8959 -1.995569 1.322352 
1 1 1  -19   18   42 f   4.5764   0.9968   24.493   10.010   26.380   12.886   21.621   15.896   4.7794   1.3094   4.3734   1.5033 0.4059401 1.993615 
1 1 1  -19   18   43 o   4.3911   1.1271   19.540   12.457   12.667   15.443   32.338   21.074   3.6963   1.4436   5.0859   1.7312 -1.389644 2.254166 
1 1 1  -19   18   44 o   9.6910   0.8631  109.448   15.403  116.310   18.998   96.287   26.311   10.400   0.9134   8.9816   1.4647 1.418715 1.726143 
1 1 1  -19   19    1 o   22.988   1.0399  532.855   47.811   0.0000   0.0000  532.855   47.811  ?   ?    22.988   1.0399      ?      ? 
1 1 1  -19   19    2 o   9.9188   0.8080   98.875   16.029   0.0000   0.0000   98.875   16.029  ?   ?    9.9188   0.8080      ?      ? 
1 1 1  -19   19    3 o   9.0030   0.8008   81.452   14.419   0.0000   0.0000   81.452   14.419  ?   ?    9.0030   0.8008      ?      ? 
1 1 1  -19   19    4 o   32.906   0.7671  1087.68   50.484   0.0000   0.0000  1087.68   50.484  ?   ?    32.906   0.7671      ?      ? 
1 1 1  -19   19    5 o   17.032   0.6852  291.143   23.342   0.0000   0.0000  291.143   23.342  ?   ?    17.032   0.6852      ?      ? 
1 1 1  -19   19    6 o   22.289   0.6647  501.588   29.544  476.083   42.709  524.993   40.913   21.737   0.9824   22.841   0.8956 -1.103775 1.329365 
1 1 1  -19   19    7 o   8.7623   0.8675   82.472   13.977   54.475   20.352  107.464   19.228   7.1938   1.4643   10.331   0.9306 -3.136868 1.735010 
1 1 1  -19   19    8 o   9.3759   0.6860   88.833   12.757   90.642   17.087   86.555   19.176   9.4890   0.9004   9.2628   1.0351 0.2262316 1.371901 
1 1 1  -19   19    9 o   34.732   0.6438  1213.30   42.789  1209.94   53.240  1219.44   71.909   34.699   0.7672   34.765   1.0342 -0.6638718E-01 1.287697 
1 1 1  -19   19   10 o   15.323   0.5665  233.109   16.975  222.764   21.618  249.743   27.412   14.892   0.7258   15.753   0.8701 -0.8608265 1.133060 
1 1 1  -19   19   11 o   20.472   0.5589  423.454   22.014  429.535   27.704  413.037   36.261   20.687   0.6696   20.256   0.8950 0.4306126 1.117799 
1 1 1  -19   19   12 o   12.352   0.5824  151.281   13.891  145.661   17.354  161.302   23.173   12.044   0.7204   12.659   0.9153 -0.6143417 1.164796 
1 1 1  -19   19   13 o   11.642   0.5849  137.313   13.068  140.154   16.418  132.400   21.588   11.817   0.6947   11.467   0.9413 0.3493919 1.169884 
1 1 1  -19   19   14 o   24.541   0.5501  595.354   25.845  572.509   31.916  638.877   44.053   23.884   0.6681   25.198   0.8741 -1.313879 1.100246 
1 1 1  -19   19   15 o   6.2329   0.8857   47.224   10.189   60.534   12.548   21.460   17.458   7.7572   0.8088   4.7085   1.5759 3.048686 1.771317 
1 1 1  -19   19   16 o   7.9236   0.8435   63.621   13.327   70.480   19.170   57.206   18.540   8.3405   1.1492   7.5067   1.2349 0.8338380 1.686929 
1 1 1  -19   19   17 o   15.297   0.6520  237.480   19.820  212.819   28.558  260.397   27.530   14.517   0.9836   16.077   0.8562 -1.559892 1.304030 
1 1 1  -19   19   18 f   5.2738   0.9602   26.717   10.058   41.453   16.966   18.734   12.488   6.2574   1.3917   4.2902   1.3235 1.967221 1.920494 
1 1 1  -19   19   19 f   5.2779   0.9961   29.153   10.197   29.205   18.244   29.130   12.297   5.3010   1.5925   5.2549   1.1968 0.4608870E-01 1.992119 
1 1 1  -19   19   20 o   2.7510   0.8601  -4.5725   8.9483   0.0004   14.988  -7.1051   11.154   3.1513   1.3453   2.3507   1.0719 0.8006041 1.720121 
1 1 1  -19   19   21 o   5.1410   0.9650   25.071   11.100   46.533   16.855   8.6329   14.751   6.6471   1.3144   3.6349   1.4133 3.012205 1.930080 
1 1 1  -19   19   22 o   8.7153   0.7921   79.895   13.031   67.383   21.380   87.290   16.436   8.1290   1.3150   9.3016   0.8835 -1.172597 1.584285 
1 1 1  -19   19   23 o   6.1442   0.9865   40.243   11.764   38.520   17.939   41.543   15.582   6.0127   1.4975   6.2758   1.2847 -0.2630830 1.973003 
1 1 1  -19   19   24 o   9.1093   0.8138   80.118   12.019   77.304   13.400   91.691   27.176   8.7611   0.7648   9.4575   1.4367 -0.6963415 1.627591 
1 1 1  -19   19   25 o   19.921   0.4625  396.326   18.364  364.519   24.758  435.228   27.380   19.040   0.6502   20.803   0.6581 -1.763453 0.9250914 
1 1 1  -19   19   26 o   6.4093   0.9082   43.071   11.412   60.612   16.591   27.316   15.723   7.7260   1.0737   5.0926   1.4651 2.633464 1.816385 
1 1 1  -19   19   27 o   19.767   0.5915  391.016   22.249  406.681   38.146  382.939   27.391   20.034   0.9520   19.499   0.7024 0.5355015 1.183080 
1 1 1  -19   19   28 o   7.1313   1.0819   59.867   14.155   37.703   25.688   69.531   16.962   5.9916   1.9055   8.2709   1.0254 -2.279272 2.163848 
1 1 1  -19   19   29 o   29.052   0.6147  855.500   34.117  851.191   57.359  857.860   42.441   28.942   0.9909   29.163   0.7277 -0.2201633 1.229398 
1 1 1  -19   19   30 o   14.019   0.6437  188.093   16.546  172.718   19.459  228.230   31.440   13.078   0.7440   14.961   1.0508 -1.882841 1.287492 
1 1 1  -19   19   31 o   13.172   0.7189  179.680   16.557  182.664   19.321  171.427   32.127   13.447   0.7184   12.898   1.2455 0.5495644 1.437797 
1 1 1  -19   19   32 o   20.865   0.5859  426.064   22.604  401.737   26.879  484.807   41.770   19.940   0.6740   21.790   0.9585 -1.850008 1.171738 
1 1 1  -19   19   33 o   9.9727   0.6109  100.575   12.052   96.515   15.785  106.251   18.664   9.7443   0.8099   10.201   0.9148 -0.4569111 1.221828 
1 1 1  -19   19   34 o   15.662   0.5048  248.383   15.740  244.970   21.217  252.561   23.474   15.552   0.6821   15.772   0.7442 -0.2200909 1.009501 
1 1 1  -19   19   35 o   9.5007   0.6336   92.197   11.912   90.225   15.677   94.892   18.324   9.3965   0.8342   9.6049   0.9539 -0.2083979 1.267171 
1 1 1  -19   19   36 o   13.624   0.5276  188.128   14.303  179.916   19.118  198.568   21.557   13.297   0.7189   13.951   0.7726 -0.6537027 1.055292 
1 1 1  -19   19   37 o   3.4505   0.9592   8.0783   9.4613   6.3049   12.005   10.986   15.371   3.1656   1.2615   3.7353   1.4454 -0.5696552 1.918450 
1 1 1  -19   19   38 o   4.6932   0.9749   24.970   10.027   30.368   13.000   17.045   15.753   5.2380   1.2569   4.1483   1.4907 1.089694 1.949855 
1 1 1  -19   19   39 o   4.2653   0.9957   18.353   9.9649   11.841   12.921   27.912   15.654   3.5905   1.3400   4.9401   1.4731 -1.349644 1.991442 
1 1 1  -19   19   40 o   10.435   0.5942  113.094   12.341  110.545   16.575  116.264   18.485   10.322   0.8029   10.549   0.8762 -0.2271900 1.188432 
1 1 1  -19   19   41 o   4.8251   0.9972   26.604   10.103   23.925   13.128   30.495   15.820   4.5624   1.3463   5.0878   1.4713 -0.5253997 1.994304 
1 1 1  -19   19   42 o   6.7352   0.9076   52.151   11.776   55.364   16.768   49.025   16.541   6.9672   1.2493   6.5032   1.3170 0.4640107 1.815230 
1 1 1  -19   19   43 o   4.6476   0.9656   24.031   11.165   5.1893   15.645   43.589   15.939   3.2451   1.3796   6.0501   1.3514 -2.805054 1.931175 
1 1 1  -19   20    1 o   8.7476   1.0081   79.374   16.786   76.976   26.557   80.970   21.662   8.5505   1.6121   8.9447   1.2109 -0.3941927 2.016178 
1 1 1  -19   20    2 o   26.823   0.7628  724.862   40.877  686.938   56.343  767.003   59.394   26.084   1.0800   27.563   1.0774 -1.478848 1.525558 
1 1 1  -19   20    3 o   12.979   0.8654  170.513   22.355  170.222   30.156  170.868   33.307   12.974   1.1621   12.983   1.2827 -0.8924484E-02 1.730843 
1 1 1  -19   20    4 o   31.342   0.7795  988.371   48.760  912.265   66.756  1075.42   71.392   30.051   1.1107   32.632   1.0939 -2.581659 1.558938 
1 1 1  -19   20    5 o   23.114   0.7454  537.249   34.392  508.395   46.920  570.751   50.559   22.447   1.0451   23.780   1.0630 -1.333143 1.490743 
1 1 1  -19   20    6 o   36.772   0.7752  1365.75   56.959  1354.46   82.134  1376.21   79.058   36.617   1.1215   36.926   1.0705 -0.3093376 1.550407 
1 1 1  -19   20    7 o   24.044   0.6657  582.525   31.960  575.237   46.351  589.130   44.128   23.895   0.9699   24.193   0.9120 -0.2971935 1.331321 
1 1 1  -19   20    8 o   14.957   0.6713  224.402   19.991  234.283   29.954  216.466   26.845   15.249   0.9822   14.665   0.9153 0.5841455 1.342507 
1 1 1  -19   20    9 o   14.847   0.6573  219.505   19.408  246.366   29.387  198.725   25.848   15.643   0.9393   14.051   0.9198 1.591675 1.314658 
1 1 1  -19   20   10 o   6.8085   0.9904   49.285   13.109   39.683   19.843   56.721   17.462   6.1258   1.6016   7.4911   1.1655 -1.365286 1.980799 
1 1 1  -19   20   11 o   6.7264   0.9709   46.222   12.840   61.847   19.172   33.514   17.290   7.8151   1.2266   5.6378   1.5052 2.177320 1.941702 
1 1 1  -19   20   12 o   20.360   0.6335  418.514   25.736  393.913   36.864  441.905   35.946   19.769   0.9324   20.951   0.8579 -1.182331 1.266991 
1 1 1  -19   20   13 o   19.588   0.6276  387.340   24.538  364.224   34.978  409.739   34.432   19.006   0.9202   20.170   0.8535 -1.164206 1.255123 
1 1 1  -19   20   14 o   16.107   0.5524  259.902   17.278  256.362   21.884  265.763   28.156   15.974   0.6850   16.241   0.8668 -0.2672424 1.104813 
1 1 1  -19   20   15 o   25.519   0.5805  664.750   28.218  687.192   35.267  624.818   47.043   26.154   0.6742   24.883   0.9453 1.270555 1.161080 
1 1 1  -19   20   16 o   27.182   0.5810  747.744   30.026  756.112   37.215  732.138   50.821   27.432   0.6783   26.933   0.9435 0.4985104 1.162007 
1 1 1  -19   20   17 o   16.817   0.5873  290.504   18.504  268.332   31.739  301.922   22.776   16.298   0.9737   17.336   0.6569 -1.037817 1.174573 
1 1 1  -19   20   18 o   22.410   0.5837  512.646   24.602  485.852   42.184  526.458   30.287   21.931   0.9617   22.890   0.6616 -0.9586792 1.167313 
1 1 1  -19   20   19 o   17.648   0.5758  322.427   18.951  288.636   32.498  339.839   23.328   16.903   0.9613   18.394   0.6341 -1.490908 1.151631 
1 1 1  -19   20   20 o   3.2436   0.9493   2.7089   9.3991   6.4966   16.885   1.0081   11.314   3.6818   1.4859   2.8055   1.1819 0.8762417 1.898678 
1 1 1  -19   20   21 f   7.2982   0.7723   51.263   10.884   64.801   18.588   44.199   13.427   7.9876   1.1636   6.6089   1.0158 1.378705 1.544578 
1 1 1  -19   20   22 o   6.3397   0.9790   43.472   11.990   35.177   19.424   48.578   15.240   5.7593   1.6189   6.9201   1.1011 -1.160758 1.957906 
1 1 1  -19   20   23 f   8.4616   0.7679   70.607   12.775   91.957   19.899   55.640   16.661   9.5235   1.0447   7.3997   1.1258 2.123742 1.535866 
1 1 1  -19   20   24 o   15.408   0.5965  242.586   17.683  228.444   28.836  251.109   22.386   15.023   0.9597   15.794   0.7087 -0.7710571 1.193037 
1 1 1  -19   20   25 o   2.8392   0.8554   0.4591   8.4160   3.3193   10.445  -4.8361   14.211   2.8546   1.1626   2.8239   1.2551 0.3061986E-01 1.710846 
1 1 1  -19   20   26 o   16.316   0.5755  274.157   18.246  243.256   28.472  295.691   23.768   15.498   0.9185   17.134   0.6936 -1.635232 1.151004 
1 1 1  -19   20   27 o   17.999   0.6141  327.434   20.893  328.975   36.006  326.651   25.654   17.996   1.0004   18.002   0.7125 -0.5292892E-02 1.228192 
1 1 1  -19   20   28 o   21.843   0.5945  484.183   24.783  477.894   41.677  487.623   30.825   21.694   0.9606   21.992   0.7008 -0.2982597 1.189076 
1 1 1  -19   20   29 o   5.0714   1.2577   22.415   15.961   12.779   20.827   36.129   24.846   4.2904   1.6763   5.8524   1.8753 -1.561945 2.515326 
1 1 1  -19   20   30 o   23.197   0.6073  538.560   25.946  527.056   30.991  565.521   47.445   22.852   0.6781   23.541   1.0077 -0.6890240 1.214586 
1 1 1  -19   20   31 o   4.3463   1.1105   7.4647   11.122  -0.3168   12.499   37.076   24.381   2.8375   1.2203   5.8551   1.8558 -3.017636 2.221056 
1 1 1  -19   20   32 o   13.823   0.6622  192.923   16.382  189.978   19.217  200.757   31.340   13.698   0.7014   13.948   1.1234 -0.2500019 1.324412 
1 1 1  -19   20   33 o   7.5852   0.7257   57.413   10.833   46.484   14.042   73.479   17.025   6.7167   1.0453   8.4537   1.0070 -1.737062 1.451429 
1 1 1  -19   20   34 o   18.651   0.4879  352.739   18.147  348.810   24.692  357.353   26.761   18.548   0.6656   18.754   0.7135 -0.2066212 0.9757501 
1 1 1  -19   20   35 o   11.007   0.5834  125.016   12.614  130.492   16.591  117.516   19.419   11.321   0.7327   10.693   0.9080 0.6284437 1.166807 
1 1 1  -19   20   36 o   9.3098   0.6509   90.576   11.825   95.546   15.416   83.470   18.433   9.6599   0.7979   8.9597   1.0286 0.7001324 1.301838 
1 1 1  -19   20   37 o   13.525   0.5278  186.829   14.204  183.034   19.071  191.556   21.285   13.385   0.7124   13.665   0.7788 -0.2798624 1.055500 
1 1 1  -19   20   38 o   20.954   0.4909  448.619   20.534  414.304   28.224  487.203   29.929   20.099   0.7021   21.808   0.6862 -1.708868 0.9817404 
1 1 1  -19   20   39 f   7.2522   0.7628   55.431   10.995   49.357   14.614   63.352   16.690   6.8022   1.0742   7.7023   1.0834 -0.9001102 1.525682 
1 1 1  -19   20   40 o   14.518   0.5198  218.332   15.004  220.962   20.247  215.128   22.347   14.643   0.6913   14.393   0.7763 0.2500620 1.039521 
1 1 1  -19   20   41 o   7.9215   0.7204   68.031   11.220   70.381   14.786   64.839   17.228   8.1425   0.9079   7.7005   1.1186 0.4419847 1.440717 
1 1 1  -19   20   42 o   3.9911   0.9745   15.114   10.836  -0.6532   15.351   30.773   15.298   2.9516   1.3085   5.0306   1.4445 -2.079008 1.949024 
1 1 1  -19   21    1 o   35.425   0.7849  1267.04   55.519  1291.75   81.162  1245.30   76.112   35.741   1.1354   35.109   1.0839 0.6311111 1.569746 
1 1 1  -19   21    2 o   5.9967   1.0645   41.071   13.983   12.839   23.681   56.183   17.326   4.5409   1.7836   7.4526   1.1624 -2.911674 2.128928 
1 1 1  -19   21    3 o   10.327   0.8409  109.789   16.727  100.538   26.966  115.575   21.325   9.9494   1.3552   10.705   0.9960 -0.7560768 1.681786 
1 1 1  -19   21    4 o   18.976   0.6842  363.977   25.714  355.340   38.936  370.657   34.243   18.764   1.0375   19.187   0.8924 -0.4229603 1.368462 
1 1 1  -19   21    5 f   3.6416   0.9904   8.8701   10.094   7.2028   13.404   11.055   15.342   3.4315   1.3436   3.8517   1.4555 -0.4201667 1.980855 
1 1 1  -19   21    6 o   11.257   0.6297  127.784   13.845  128.413   17.787  126.815   22.052   11.301   0.7870   11.213   0.9833 0.8782864E-01 1.259487 
1 1 1  -19   21    7 o   15.806   0.5762  254.283   17.676  264.481   22.694  238.553   28.183   16.226   0.6993   15.386   0.9159 0.8405409 1.152320 
1 1 1  -19   21    8 o   10.267   0.6642  108.153   13.282  116.029   17.337   96.963   20.665   10.738   0.8073   9.7949   1.0549 0.9432945 1.328324 
1 1 1  -19   21    9 o   11.307   0.6141  127.373   13.679  121.046   17.685  136.795   21.581   10.967   0.8063   11.647   0.9265 -0.6797161 1.228237 
1 1 1  -19   21   10 o   24.417   0.6560  600.226   32.004  631.682   46.440  571.777   44.165   25.025   0.9279   23.809   0.9275 1.216078 1.311954 
1 1 1  -19   21   11 o   11.122   0.7190  126.468   15.799  110.314   23.155  140.540   21.611   10.438   1.1091   11.805   0.9153 -1.366717 1.438071 
1 1 1  -19   21   12 o   14.519   0.6406  212.455   18.596  220.878   26.634  204.443   25.975   14.801   0.8997   14.238   0.9122 0.5629311 1.281252 
1 1 1  -19   21   13 o   9.8503   0.7207   98.074   14.197   98.572   20.172   97.585   19.984   9.8749   1.0214   9.8257   1.0169 0.4911709E-01 1.441301 
1 1 1  -19   21   14 o   16.310   0.6284  268.408   20.487  276.053   28.817  260.596   29.130   16.548   0.8707   16.073   0.9062 0.4753284 1.256723 
1 1 1  -19   21   15 o   10.991   0.6869  122.288   15.058  131.989   21.231  112.471   21.359   11.435   0.9283   10.547   1.0126 0.8886061 1.373757 
1 1 1  -19   21   16 o   15.841   0.6217  253.203   19.686  258.151   27.570  248.056   28.119   16.002   0.8615   15.681   0.8966 0.3212986 1.243388 
1 1 1  -19   21   17 o   14.904   0.6286  223.820   18.722  211.865   26.020  236.651   26.959   14.491   0.8978   15.318   0.8800 -0.8268757 1.257183 
1 1 1  -19   21   18 o   37.117   0.7800  1387.17   57.905   0.0000   0.0000  1387.17   57.905  ?   ?    37.117   0.7800      ?      ? 
1 1 1  -19   21   19 o   26.692   0.5993  712.591   30.149  735.627   52.622  701.334   36.785   26.975   0.9754   26.409   0.6965 0.5657463 1.198527 
1 1 1  -19   21   20 o   6.5034   0.9757   42.858   11.328   49.359   21.397   40.326   13.353   6.7925   1.6012   6.2142   1.1154 0.5783300 1.951390 
1 1 1  -19   21   21 o   16.437   0.6128  273.941   18.481  269.491   33.496  275.888   22.158   16.309   1.0269   16.564   0.6689 -0.2543583 1.225509 
1 1 1  -19   21   22 o   18.718   0.5818  348.911   20.475  366.876   36.065  340.366   24.873   19.042   0.9470   18.394   0.6761 0.6481438 1.163582 
1 1 1  -19   21   23 o   8.5596   0.7797   71.617   13.087   93.803   20.914   57.339   16.778   9.6094   1.0882   7.5098   1.1170 2.099513 1.559462 
1 1 1  -19   21   24 o   14.351   0.6064  209.104   16.880  204.082   27.253  212.230   21.501   14.192   0.9601   14.511   0.7409 -0.3189878 1.212752 
1 1 1  -19   21   25 o   16.363   0.5619  271.251   18.112  264.960   27.967  275.796   23.770   16.184   0.8640   16.541   0.7185 -0.3568211 1.123746 
1 1 1  -19   21   26 o   21.844   0.5656  482.603   24.045  479.573   38.668  484.513   30.702   21.762   0.8884   21.926   0.7002 -0.1638813 1.131169 
1 1 1  -19   21   27 o   2.5453   0.8285 -16.7371   10.238 -30.6458   13.929  -0.3943   15.099   1.9666   0.9715   3.1239   1.3423 -1.157304 1.656986 
1 1 1  -19   21   28 o   3.8323   1.0653   7.3953   11.880   17.230   19.232   1.3259   15.108   4.4544   1.6401   3.2102   1.3598 1.244164 2.130528 
1 1 1  -19   21   29 o   24.814   0.6109  618.155   27.880  607.154   33.295  643.969   51.002   24.522   0.6789   25.106   1.0157 -0.5838833 1.221713 
1 1 1  -19   21   30 f   12.136   0.6927  138.512   15.300  123.401   17.827  180.761   29.808   11.024   0.8086   13.248   1.1250 -2.224150 1.385458 
1 1 1  -19   21   31 o   10.852   0.7060  111.952   13.808  101.642   16.024  141.685   27.212   10.000   0.8012   11.703   1.1626 -1.702876 1.411924 
1 1 1  -19   21   32 o   13.056   0.5283  170.748   13.690  153.925   18.053  193.514   21.002   12.313   0.7331   13.798   0.7610 -1.484966 1.056670 
1 1 1  -19   21   33 o   5.3724   0.9494   31.446   10.022   30.806   12.914   32.416   15.891   5.3237   1.2365   5.4210   1.4410 -0.9724569E-01 1.898784 
1 1 1  -19   21   34 o   4.7745   0.9679   22.908   9.8129   15.031   12.518   35.464   15.805   3.8859   1.3341   5.6630   1.4028 -1.777110 1.935866 
1 1 1  -19   21   35 o   11.334   0.5685  128.999   12.758  110.389   16.758  154.649   19.675   10.380   0.8073   12.288   0.8006 -1.908375 1.136902 
1 1 1  -19   21   36 o   12.766   0.5450  164.825   13.807  149.314   18.198  185.866   21.196   12.074   0.7536   13.457   0.7875 -1.382437 1.090008 
1 1 1  -19   21   37 o   3.3451   0.9510   6.3102   9.6316   2.3216   12.370   12.451   15.349   2.9127   1.2320   3.7774   1.4490 -0.8646798 1.901901 
1 1 1  -19   21   38 o   8.6876   0.6794   81.947   11.364   93.309   14.979   66.544   17.442   9.4909   0.7891   7.8843   1.1061 1.606616 1.358746 
1 1 1  -19   21   39 f   8.5930   0.6824   76.372   11.519   59.168   15.189   99.664   17.673   7.4522   1.0191   9.7337   0.9078 -2.281563 1.364824 
1 1 1  -19   21   40 o   3.4760   0.9519   10.600   9.6527   14.779   12.572   4.5978   15.066   3.7384   1.3329   3.2136   1.3594 0.5247271 1.903856 
1 1 1  -19   21   41 o   5.1263   1.0137   31.928   10.913   36.577   15.147   26.910   15.737   5.5375   1.3742   4.7150   1.4905 0.8224821 2.027320 
1 1 1  -19   21   42 o   10.704   0.6323  123.015   13.532  119.457   19.095  126.603   19.178   10.539   0.9060   10.869   0.8823 -0.3303747 1.264584 
1 1 1  -19   22    1 o   12.363   0.7846  153.934   19.036  159.019   30.180  150.575   24.531   12.518   1.2054   12.208   1.0047 0.3097134 1.569216 
1 1 1  -19   22    2 o   18.895   0.6982  362.142   26.055  349.724   39.750  371.497   34.500   18.593   1.0689   19.196   0.8986 -0.6023445 1.396491 
1 1 1  -19   22    3 o   14.036   0.7301  194.054   20.184  229.245   32.150  171.158   25.932   15.054   1.0678   13.017   0.9961 2.036646 1.460263 
1 1 1  -19   22    4 o   12.488   0.6821  154.242   15.812  165.990   28.690  149.117   18.950   12.802   1.1205   12.174   0.7783 0.6284189 1.364267 
1 1 1  -19   22    5 o   32.161   0.6300  1038.75   38.935  1028.54   48.623  1056.99   64.999   31.977   0.7603   32.346   1.0048 -0.3687992 1.259978 
1 1 1  -19   22    6 o   18.587   0.5604  347.436   20.247  346.596   25.750  348.795   32.767   18.572   0.6933   18.603   0.8807 -0.3096771E-01 1.120843 
1 1 1  -19   22    7 o   16.215   0.5641  262.282   17.964  252.708   23.112  276.894   28.552   15.854   0.7289   16.577   0.8612 -0.7235346 1.128247 
1 1 1  -19   22    8 o   22.454   0.5779  515.341   24.874  536.636   31.399  479.453   40.761   23.110   0.6793   21.798   0.9350 1.312254 1.155700 
1 1 1  -19   22    9 o   21.061   0.5741  457.215   23.090  486.711   29.220  408.168   37.680   22.011   0.6638   20.111   0.9368 1.899872 1.148120 
1 1 1  -19   22   10 o   16.726   0.5552  280.105   18.093  275.181   23.017  288.066   29.269   16.546   0.6955   16.905   0.8657 -0.3591843 1.110484 
1 1 1  -19   22   11 o   5.4639   0.9029   33.436   10.580   48.685   13.852   12.085   16.392   6.9402   0.9980   3.9875   1.5050 2.952758 1.805835 
1 1 1  -19   22   12 o   33.252   0.6373  1133.36   40.073  1173.74   49.725  1058.55   67.682   34.161   0.7278   32.342   1.0463 1.818798 1.274558 
1 1 1  -19   22   13 o   7.2260   0.7794   51.924   11.134   46.696   14.465   59.524   17.441   6.7912   1.0650   7.6607   1.1384 -0.8695164 1.558862 
1 1 1  -19   22   14 f   26.164   0.5817  698.085   28.958  718.268   36.100  661.659   48.498   26.733   0.6752   25.595   0.9474 1.137453 1.163382 
1 1 1  -19   22   15 o   11.795   0.5995  136.055   13.916  116.797   17.856  165.850   22.210   10.766   0.8293   12.824   0.8659 -2.058622 1.199006 
1 1 1  -19   22   16 o   8.9977   0.7637   82.029   13.741   81.290   19.276   82.791   19.594   8.9570   1.0760   9.0384   1.0839 -0.8142662E-01 1.527335 
1 1 1  -19   22   17 o   16.148   0.6272  263.617   20.190  270.169   27.683  256.170   29.512   16.369   0.8456   15.926   0.9265 0.4428539 1.254374 
1 1 1  -19   22   18 o   21.541   0.6249  467.609   26.882  432.976   37.307  505.010   38.769   20.708   0.9008   22.373   0.8664 -1.664368 1.249850 
1 1 1  -19   22   19 o   7.1003   0.8267   50.791   11.117   73.526   17.124   34.226   14.617   8.5211   1.0048   5.6795   1.3130 2.841620 1.653401 
1 1 1  -19   22   20 o   17.336   0.6738  302.342   23.363   0.0000   0.0000  302.342   23.363  ?   ?    17.336   0.6738      ?      ? 
1 1 1  -19   22   21 o   16.061   0.6782  259.524   21.786   0.0000   0.0000  259.524   21.786  ?   ?    16.061   0.6782      ?      ? 
1 1 1  -19   22   22 o   5.6513   1.1923   33.749   13.052   0.0000   0.0000   33.749   13.052  ?   ?    5.6513   1.1923      ?      ? 
1 1 1  -19   22   23 o   16.399   0.6816  270.835   22.354   0.0000   0.0000  270.835   22.354  ?   ?    16.399   0.6816      ?      ? 
1 1 1  -19   22   24 o   4.0449   1.4756   14.090   15.515   0.0000   0.0000   14.090   15.515  ?   ?    4.0449   1.4756      ?      ? 
1 1 1  -19   22   25 o   22.786   0.7037  523.493   32.069   0.0000   0.0000  523.493   32.069  ?   ?    22.786   0.7037      ?      ? 
1 1 1  -19   22   26 o   13.510   0.6184  191.232   16.122  152.349   24.556  220.688   21.373   12.234   1.0036   14.787   0.7227 -2.553259 1.236753 
1 1 1  -19   22   27 o   12.410   0.6209  155.652   15.226  160.486   23.576  152.193   19.941   12.562   0.9384   12.259   0.8134 0.3033791 1.241832 
1 1 1  -19   22   28 f   17.312   0.6984  299.075   23.868  263.013   30.869  352.692   37.640   16.054   0.9614   18.570   1.0134 -2.515951 1.396889 
1 1 1  -19   22   29 o   3.4607   1.0496   2.6347   11.150   3.8090   12.567  -1.7115   24.176   3.0869   1.2683   3.8345   1.6728 -0.7475142 2.099277 
1 1 1  -19   22   30 o   3.0034   0.9654  -6.2510   10.427  -6.7782   11.788  -4.3559   22.351   2.4250   1.1043   3.5819   1.5838 -1.156967 1.930815 
1 1 1  -19   22   31 o   16.078   0.6220  257.419   18.090  248.430   21.270  280.916   34.390   15.656   0.6793   16.500   1.0421 -0.8439770 1.243968 
1 1 1  -19   22   32 o   11.991   0.5540  146.639   13.105  146.821   17.191  146.385   20.251   12.019   0.7151   11.963   0.8464 0.5632305E-01 1.108059 
1 1 1  -19   22   33 o   5.8028   0.9123   36.456   10.174   34.707   13.185   39.029   15.993   5.6556   1.2027   5.9500   1.3720 -0.2943268 1.824529 
1 1 1  -19   22   34 o   11.078   0.5754  124.609   12.677  114.712   16.864  137.468   19.222   10.583   0.7968   11.573   0.8304 -0.9904165 1.150858 
1 1 1  -19   22   35 o   12.651   0.5427  165.930   13.512  177.049   17.992  151.549   20.462   13.175   0.6828   12.127   0.8437 1.048159 1.085389 
1 1 1  -19   22   36 o   3.0810   0.9126   2.7481   9.2655  -0.5144   11.795   8.0051   14.973   2.6917   1.1715   3.4704   1.3997 -0.7787194 1.825277 
1 1 1  -19   22   37 o   5.1895   0.9567   30.461   9.8736   28.956   12.704   32.757   15.691   5.0613   1.2599   5.3177   1.4399 -0.2564063 1.913333 
1 1 1  -19   22   38 o   4.0883   0.9520   18.522   9.6889   25.633   12.417   7.4504   15.493   4.7396   1.2799   3.4371   1.4098 1.302540 1.904085 
1 1 1  -19   22   39 o   8.7849   0.6546   80.491   11.384   67.493   15.042   97.918   17.416   7.9592   0.9449   9.6106   0.9061 -1.651350 1.309150 
1 1 1  -19   22   40 o   4.1108   0.9599   16.120   9.7527   5.6022   12.526   32.315   15.542   3.0554   1.2620   5.1662   1.4467 -2.110815 1.919821 
1 1 1  -19   22   41 o   12.770   0.5747  173.103   14.666  176.776   20.473  169.230   21.020   12.928   0.7918   12.613   0.8333 0.3158693 1.149489 
1 1 1  -19   23    1 o   6.5582   1.0480   41.551   11.957   54.872   24.374   37.329   13.722   7.1546   1.7238   5.9617   1.1925 1.192830 2.096057 
1 1 1  -19   23    2 o   27.238   0.6357  743.093   32.349  763.395   57.371  733.630   39.169   27.467   1.0444   27.008   0.7251 0.4586582 1.271409 
1 1 1  -19   23    3 o   23.852   0.6128  567.665   27.268  589.894   48.631  557.472   32.932   24.155   1.0066   23.548   0.6992 0.6066990 1.225673 
1 1 1  -19   23    4 f   19.951   0.6395  412.681   23.278  373.709   41.662  430.369   28.068   19.209   1.0844   20.694   0.6782 -1.484554 1.279032 
1 1 1  -19   23    5 o   15.522   0.5692  239.950   17.383  228.617   22.412  257.063   27.540   15.075   0.7433   15.969   0.8623 -0.8938532 1.138488 
1 1 1  -19   23    6 o   22.752   0.5678  515.716   25.095  498.757   31.667  544.347   41.145   22.271   0.7109   23.232   0.8855 -0.9604530 1.135607 
1 1 1  -19   23    7 o   10.601   0.6390  112.241   13.455  104.140   17.798  123.048   20.556   10.162   0.8757   11.040   0.9310 -0.8781090 1.278077 
1 1 1  -19   23    8 o   22.778   0.5640  518.948   24.971  507.870   31.620  537.306   40.704   22.475   0.7035   23.081   0.8817 -0.6065102 1.127969 
1 1 1  -19   23    9 o   25.201   0.5771  642.057   27.999  648.404   35.222  631.161   46.150   25.396   0.6934   25.006   0.9228 0.3908253 1.154300 
1 1 1  -19   23   10 o   17.577   0.5597  310.572   19.050  308.982   24.076  313.235   31.154   17.532   0.6866   17.622   0.8840 -0.9010315E-01 1.119308 
1 1 1  -19   23   11 o   27.165   0.5895  750.358   30.523  766.611   38.053  721.034   51.113   27.614   0.6890   26.715   0.9566 0.8989544 1.178921 
1 1 1  -19   23   12 f   14.069   0.5817  204.500   15.663  219.366   19.923  180.443   25.344   14.773   0.6743   13.365   0.9482 1.407990 1.163489 
1 1 1  -19   23   13 o   8.1475   0.7516   70.001   11.622   78.389   14.885   56.900   18.601   8.8178   0.8440   7.4772   1.2439 1.340666 1.503176 
1 1 1  -19   23   14 o   15.078   0.5634  226.452   16.571  217.920   21.040  240.393   26.894   14.719   0.7148   15.437   0.8711 -0.7182722 1.126799 
1 1 1  -19   23   15 o   8.4267   0.7086   70.517   11.713   65.463   14.952   78.545   18.846   8.0502   0.9287   8.8033   1.0704 -0.7531729 1.417130 
1 1 1  -19   23   16 o   4.0787   1.0347   13.259   10.563   8.7769   13.357   20.741   17.257   3.5262   1.3519   4.6312   1.5667 -1.105070 2.069322 
1 1 1  -19   23   17 o   4.9271   0.9651   27.405   10.558   36.628   13.006   9.5839   18.079   5.9067   1.1422   3.9475   1.5559 1.959186 1.930147 
1 1 1  -19   23   18 o   3.2188   0.9473   3.1196   9.8440   5.9584   12.048  -2.5812   17.073   3.2078   1.2683   3.2298   1.4075 -0.2191758E-01 1.894615 
1 1 1  -19   23   19 o   7.8202   0.7784   62.770   11.584   64.282   14.432   60.032   19.422   7.9741   0.9049   7.6663   1.2667 0.3078365 1.556776 
1 1 1  -19   23   20 o   7.5719   0.6543   58.083   9.7208   58.343   12.602   57.701   15.275   7.6017   0.8289   7.5421   1.0127 0.5966520E-01 1.308633 
1 1 1  -19   23   21 o   10.645   0.7000  109.952   14.205  131.669   24.912   99.490   17.291   11.372   1.0954   9.9175   0.8717 1.454185 1.399905 
1 1 1  -19   23   22 o   16.249   0.6749  265.928   21.933   0.0000   0.0000  265.928   21.933  ?   ?    16.249   0.6749      ?      ? 
1 1 1  -19   23   23 o   3.4799   1.3109   9.3555   12.422   0.0000   0.0000   9.3555   12.422  ?   ?    3.4799   1.3109      ?      ? 
1 1 1  -19   23   24 o   25.978   0.7141  680.871   37.104   0.0000   0.0000  680.871   37.104  ?   ?    25.978   0.7141      ?      ? 
1 1 1  -19   23   25 o   15.351   0.7534  238.144   23.131   0.0000   0.0000  238.144   23.131  ?   ?    15.351   0.7534      ?      ? 
1 1 1  -19   23   26 o   31.907   0.7491  1029.92   47.802   0.0000   0.0000  1029.92   47.802  ?   ?    31.907   0.7491      ?      ? 
1 1 1  -19   23   27 o   12.567   0.6569  165.984   15.979  133.712   24.220  190.855   21.262   11.415   1.0609   13.719   0.7749 -2.304665 1.313758 
1 1 1  -19   23   28 o   18.682   0.6969  354.460   25.812  335.908   33.972  379.798   39.702   18.130   0.9369   19.234   1.0321 -1.104042 1.393899 
1 1 1  -19   23   29 o   8.0283   1.0406   67.841   15.776   63.992   19.704   74.714   26.330   7.8346   1.2575   8.2221   1.6584 -0.3875031 2.081251 
1 1 1  -19   23   30 o   9.4499   0.9738   98.402   16.882  106.379   21.310   84.960   27.663   10.145   1.0502   8.7543   1.6402 1.391150 1.947643 
1 1 1  -19   23   31 o   4.9270   1.0359   25.299   11.354   37.031   16.883   15.612   15.340   5.7810   1.4599   4.0730   1.4701 1.708049 2.071837 
1 1 1  -19   23   32 o   7.6993   0.8306   68.615   11.354   91.869   15.173   39.027   17.116   9.4785   0.8004   5.9200   1.4558 3.558491 1.661284 
1 1 1  -19   23   33 o   11.187   0.5891  128.640   13.063  129.383   17.394  127.678   19.782   11.244   0.7735   11.129   0.8887 0.1148939 1.178174 
1 1 1  -19   23   34 o   10.280   0.6178  108.836   12.665  104.468   17.144  114.083   18.791   10.062   0.8520   10.498   0.8950 -0.4360123 1.235658 
1 1 1  -19   23   35 o   3.5482   0.9671   10.530   9.7814   13.392   12.866   6.6102   15.057   3.7066   1.3450   3.3897   1.3900 0.3168242 1.934228 
1 1 1  -19   23   36 o   6.2078   0.8640   44.379   10.194   51.502   13.256   34.067   15.949   6.9970   0.9472   5.4187   1.4451 1.578343 1.727901 
1 1 1  -19   23   37 o   2.9632   0.8396  -7.6486   8.9402 -24.0553   11.371   18.907   14.467   1.7675   0.8740   4.1589   1.4339 -2.391437 1.679242 
1 1 1  -19   23   38 o   7.6677   0.7404   64.641   10.980   69.183   14.229   57.956   17.263   8.0909   0.8793   7.2444   1.1915 0.8465271 1.480797 
1 1 1  -19   23   39 o   10.105   0.6187  109.419   12.315  115.758   16.417  101.261   18.624   10.502   0.7816   9.7076   0.9593 0.7947779 1.237365 
1 1 1  -19   23   40 o   8.3597   0.7442   76.983   12.287   62.986   17.043   92.134   17.732   7.5044   1.1355   9.2149   0.9621 -1.710468 1.488310 
1 1 1  -19   24    1 o   6.9232   1.2127   50.473   16.983   67.727   25.139   35.991   23.033   7.9747   1.6312   5.8717   1.7950 2.103034 2.425467 
1 1 1  -19   24    2 o   18.577   0.7600  349.475   28.224  365.466   40.294  334.075   39.545   18.997   1.0606   18.156   1.0890 0.8403530 1.520096 
1 1 1  -19   24    3 o   22.120   0.6088  478.777   25.034  532.961   45.633  455.448   29.942   22.958   0.9938   21.282   0.7035 1.676426 1.217595 
1 1 1  -19   24    4 o   9.4410   0.8634   88.326   15.709   99.187   26.581   82.496   19.473   9.8585   1.3481   9.0236   1.0790 0.8349638 1.726760 
1 1 1  -19   24    5 o   9.0379   0.7019   81.492   12.537   75.897   16.305   89.584   19.608   8.6686   0.9405   9.4072   1.0422 -0.7386465 1.403771 
1 1 1  -19   24    6 o   15.099   0.5783  231.946   17.022  240.538   21.996  219.121   26.876   15.465   0.7112   14.733   0.9121 0.7316427 1.156565 
1 1 1  -19   24    7 o   30.680   0.6229  960.774   36.593  990.610   45.992  909.305   60.406   31.378   0.7329   29.982   1.0074 1.396399 1.245765 
1 1 1  -19   24    8 o   6.6717   0.8675   46.074   11.254   46.345   15.102   45.736   16.878   6.7595   1.1171   6.5840   1.3276 0.1754699 1.735008 
1 1 1  -19   24    9 o   16.738   0.5616  280.609   18.301  275.368   23.246  289.152   29.680   16.547   0.7024   16.930   0.8766 -0.3823719 1.123272 
1 1 1  -19   24   10 o   15.432   0.5674  239.307   16.998  237.394   21.550  242.458   27.652   15.364   0.7013   15.500   0.8920 -0.1358376 1.134714 
1 1 1  -19   24   11 o   15.945   0.5548  251.307   17.186  237.096   21.596  275.854   28.382   15.353   0.7033   16.538   0.8581 -1.184129 1.109501 
1 1 1  -19   24   12 o   16.822   0.5581  288.270   18.043  297.294   22.782  273.084   29.553   17.197   0.6624   16.446   0.8985 0.7511139 1.116261 
1 1 1  -19   24   13 o   16.221   0.5654  271.560   17.456  288.246   21.980  243.064   28.724   16.934   0.6490   15.509   0.9261 1.425073 1.130826 
1 1 1  -19   24   14 o   6.0365   0.8896   35.674   10.630   21.089   13.683   57.879   16.884   4.5256   1.3835   7.5474   1.1185 -3.021786 1.779122 
1 1 1  -19   24   15 o   7.0635   0.8704   51.531   11.619   50.956   14.683   52.494   19.002   7.0883   1.0357   7.0388   1.3991 0.4957056E-01 1.740769 
1 1 1  -19   24   16 o   3.9053   0.9947   13.329   10.145   18.128   12.606   4.5079   17.090   4.2293   1.3337   3.5813   1.4762 0.6479201 1.989457 
1 1 1  -19   24   17 o   17.328   0.5702  307.426   18.623  317.078   23.001  289.057   31.731   17.756   0.6477   16.901   0.9387 0.8554230 1.140494 
1 1 1  -19   24   18 o   11.363   0.6427  132.464   13.688  136.078   16.800  125.328   23.607   11.621   0.7228   11.105   1.0629 0.5168285 1.285409 
1 1 1  -19   24   19 o   5.8829   0.9261   43.301   10.806   56.335   13.010   14.307   19.404   7.4623   0.8717   4.3036   1.6343 3.158679 1.852237 
1 1 1  -19   24   20 o   3.3372   0.9601   5.4288   9.1173   5.9445   10.590   3.9518   17.923   3.0596   1.1953   3.6148   1.5027 -0.5552282 1.920119 
1 1 1  -19   24   21 o   16.713   0.4758  281.120   15.861  277.709   21.606  285.107   23.359   16.607   0.6505   16.819   0.6944 -0.2116680 0.9515152 
1 1 1  -19   24   22 o   9.8597   0.7351   95.511   13.659  109.588   24.370   89.064   16.493   10.345   1.1779   9.3747   0.8797 0.9700727 1.470103 
1 1 1  -19   24   23 o   15.459   0.6034  237.722   17.505  255.014   31.077  229.685   21.186   15.830   0.9816   15.087   0.7021 0.7427025 1.206839 
1 1 1  -19   24   24 o   20.360   0.6741  418.281   27.449   0.0000   0.0000  418.281   27.449  ?   ?    20.360   0.6741      ?      ? 
1 1 1  -19   24   25 o   11.850   0.8330  142.604   19.741   0.0000   0.0000  142.604   19.741  ?   ?    11.850   0.8330      ?      ? 
1 1 1  -19   24   26 o   4.4985   1.4706   20.801   15.233   0.0000   0.0000   20.801   15.233  ?   ?    4.4985   1.4706      ?      ? 
1 1 1  -19   24   27 o   5.5494   1.1764   25.902   16.772  -2.8748   22.515   61.778   25.139   3.6519   1.6031   7.4469   1.7222 -3.795033 2.352896 
1 1 1  -19   24   28 o   3.6418   1.0761   3.1998   10.913   0.5531   12.268   13.237   23.891   2.8502   1.2169   4.4335   1.7752 -1.583329 2.152267 
1 1 1  -19   24   29 o   15.581   0.7183  247.040   22.160  226.473   28.965  276.068   34.411   14.828   0.9767   16.333   1.0534 -1.504541 1.436525 
1 1 1  -19   24   30 o   16.627   0.7153  286.348   23.500  289.113   31.034  282.631   35.978   16.766   0.9255   16.489   1.0910 0.2777138 1.430676 
1 1 1  -19   24   31 o   11.649   0.6884  145.217   15.339  119.458   24.130  162.688   19.871   10.685   1.1291   12.614   0.7877 -1.928494 1.376738 
1 1 1  -19   24   32 f   9.0357   0.8331   92.087   13.615   66.940   21.395  109.204   17.651   7.7724   1.4290   10.299   0.8569 -2.526505 1.666220 
1 1 1  -19   24   33 o   9.5776   0.7586   98.567   14.030   87.093   22.102  106.311   18.157   9.0286   1.2240   10.127   0.8965 -1.097917 1.517217 
1 1 1  -19   24   34 o   10.080   0.7020  103.774   13.931  129.289   22.115   86.991   17.936   11.072   0.9987   9.0876   0.9869 1.984439 1.404033 
1 1 1  -19   24   35 o   3.9656   0.9969   14.405   11.233  -1.9322   17.202   26.550   14.832   3.1251   1.3853   4.8061   1.4341 -1.681006 1.993894 
1 1 1  -19   24   36 o   5.0973   1.0926   30.039   11.915   35.542   18.949   26.440   15.324   5.4286   1.6212   4.7659   1.4653 0.6626883 2.185291 
1 1 1  -19   24   37 o   8.5134   0.8289   80.292   13.777   77.462   21.638   82.222   17.867   8.2923   1.3047   8.7345   1.0228 -0.4421816 1.657808 
1 1 1  -19   24   38 o   7.9784   0.7914   73.491   11.566   94.221   15.854   49.913   16.909   9.4382   0.8399   6.5186   1.3417 2.919629 1.582893 
1 1 1  -19   24   39 o   3.4869   0.9594   10.348   9.8434   4.0226   13.309   17.988   14.626   2.9967   1.2732   3.9771   1.4354 -0.9804146 1.918722 
1 1 1  -19   25    1 o   2.8618   0.9587 -22.9267   14.355 -26.4440   22.714 -20.5878   18.523   2.9897   1.4173   2.7339   1.2912 0.2557905 1.917304 
1 1 1  -19   25    2 o   12.010   0.8712  148.146   20.725  133.697   30.471  160.585   28.272   11.442   1.3315   12.578   1.1239 -1.135485 1.742442 
1 1 1  -19   25    3 o   23.897   0.6581  589.244   29.239  542.417   50.820  612.415   35.748   23.124   1.0989   24.670   0.7245 -1.546068 1.316220 
1 1 1  -19   25    4 o   12.302   0.7161  153.460   16.247  153.884   19.540  152.508   29.248   12.359   0.7905   12.245   1.1942 0.1134796 1.432166 
1 1 1  -19   25    5 o   21.688   0.6052  463.343   24.910  440.750   30.396  509.551   43.470   20.928   0.7262   22.447   0.9683 -1.519356 1.210335 
1 1 1  -19   25    6 f   21.236   0.5720  441.987   23.592  405.713   29.516  506.165   39.260   20.077   0.7351   22.394   0.8766 -2.317472 1.143992 
1 1 1  -19   25    7 o   12.285   0.6334  155.435   15.142  168.498   19.809  137.077   23.483   12.934   0.7658   11.636   1.0091 1.298619 1.266751 
1 1 1  -19   25    8 o   21.858   0.5690  485.939   24.027  499.325   30.528  464.148   38.950   22.281   0.6851   21.434   0.9086 0.8462582 1.137921 
1 1 1  -19   25    9 o   19.781   0.5524  389.218   21.381  370.933   27.249  418.508   34.487   19.198   0.7097   20.365   0.8467 -1.166544 1.104811 
1 1 1  -19   25   10 o   18.020   0.5491  318.887   19.321  291.358   24.389  365.276   31.660   17.013   0.7168   19.027   0.8320 -2.014315 1.098172 
1 1 1  -19   25   11 o   12.881   0.5832  163.287   14.674  149.572   18.539  186.294   24.012   12.184   0.7608   13.579   0.8841 -1.395625 1.166442 
1 1 1  -19   25   12 o   30.138   0.6097  926.611   34.886  948.281   43.323  886.640   58.838   30.693   0.7057   29.583   0.9945 1.109905 1.219443 
1 1 1  -19   25   13 o   27.738   0.5961  788.751   31.244  815.670   38.723  738.534   52.888   28.472   0.6800   27.004   0.9793 1.468580 1.192231 
1 1 1  -19   25   14 o   22.971   0.5766  544.263   25.162  573.968   31.555  492.392   41.698   23.886   0.6605   22.055   0.9453 1.831062 1.153213 
1 1 1  -19   25   15 o   8.1165   0.7497   66.509   11.795   65.204   14.881   68.716   19.346   8.0253   0.9271   8.2078   1.1785 -0.1824484 1.499484 
1 1 1  -19   25   16 o   13.436   0.6011  183.216   15.398  184.908   19.141  180.112   25.922   13.547   0.7065   13.325   0.9727 0.2216454 1.202173 
1 1 1  -19   25   17 o   6.0350   0.9340   41.498   11.007   51.734   13.977   24.786   17.858   7.1395   0.9788   4.9304   1.5910 2.209070 1.867951 
1 1 1  -19   25   18 o   9.4689   0.7518   99.022   12.688  112.495   15.542   72.098   21.970   10.561   0.7358   8.3769   1.3114 2.183951 1.503694 
1 1 1  -19   25   19 o   14.204   0.5711  198.069   15.274  187.355   18.469  221.262   27.172   13.636   0.6772   14.771   0.9198 -1.135423 1.142179 
1 1 1  -19   25   20 o   8.5722   0.7589   78.011   11.481   81.959   13.597   68.206   21.427   9.0083   0.7547   8.1361   1.3168 0.8722181 1.517725 
1 1 1  -19   25   21 o   22.404   0.5582  498.068   23.549  480.057   28.576  536.186   41.570   21.824   0.6547   22.983   0.9044 -1.159029 1.116456 
1 1 1  -19   25   22 o   10.598   0.5569  114.402   11.704  120.233   15.822  107.354   17.394   10.908   0.7252   10.288   0.8453 0.6198416 1.113802 
1 1 1  -19   25   23 o   12.727   0.7618  164.060   19.390   0.0000   0.0000  164.060   19.390  ?   ?    12.727   0.7618      ?      ? 
1 1 1  -19   25   24 o   13.492   0.7330  184.380   19.778   0.0000   0.0000  184.380   19.778  ?   ?    13.492   0.7330      ?      ? 
1 1 1  -19   25   25 o   13.934   0.7232  196.754   20.155   0.0000   0.0000  196.754   20.155  ?   ?    13.934   0.7232      ?      ? 
1 1 1  -19   25   26 o   11.673   0.8532  138.974   19.919   0.0000   0.0000  138.974   19.919  ?   ?    11.673   0.8532      ?      ? 
1 1 1  -19   25   27 o   14.792   0.7708  226.137   22.675  221.170   30.365  232.397   34.093   14.633   1.0375   14.951   1.1402 -0.3175354 1.541569 
1 1 1  -19   25   28 o   9.0013   1.0093   87.612   17.605   90.250   23.694   84.360   26.303   9.2586   1.2796   8.7441   1.5614 0.5145273 2.018690 
1 1 1  -19   25   29 o   11.023   0.7586  125.452   14.613  124.494   16.959  128.216   28.794   11.045   0.7677   11.002   1.3086 0.4395485E-01 1.517188 
1 1 1  -19   25   30 o   4.7406   0.9483   25.245   9.9870   34.129   13.216   13.420   15.248   5.5904   1.2166   3.8908   1.4550 1.699633 1.896625 
1 1 1  -19   25   31 o   10.280   0.6143  110.517   12.370  118.287   16.332  100.061   18.945   10.747   0.7599   9.8130   0.9653 0.9335709 1.228509 
1 1 1  -19   25   32 o   6.3919   0.8538   43.131   10.577   32.798   13.850   57.591   16.384   5.4122   1.2966   7.3716   1.1113 -1.959426 1.707633 
1 1 1  -19   25   33 o   16.406   0.5082  276.943   16.637  276.096   22.773  277.912   24.363   16.394   0.6945   16.418   0.7420 -0.2310181E-01 1.016326 
1 1 1  -19   25   34 o   18.466   0.5015  351.775   18.481  362.993   25.593  339.551   26.716   18.795   0.6809   18.136   0.7365 0.6584225 1.003017 
1 1 1  -19   25   35 o   10.326   0.6115  111.974   12.564  112.372   16.965  111.489   18.698   10.373   0.8178   10.280   0.9094 0.9245682E-01 1.223017 
1 1 1  -19   25   36 o   14.831   0.6514  238.497   18.233  218.622   30.521  249.525   22.735   14.178   1.0763   15.484   0.7341 -1.305882 1.302862 
1 1 1  -19   25   37 o   9.0840   0.7673   86.381   13.607  114.797   22.241   69.382   17.202   10.219   1.0882   7.9487   1.0821 2.270563 1.534617 
1 1 1  -19   26    1 o   9.9892   1.0237  102.970   19.731  127.221   29.212   82.622   26.758   11.153   1.3096   8.8254   1.5737 2.327533 2.047324 
1 1 1  -19   26    2 o   15.659   0.7983  249.158   24.933  274.944   35.851  225.003   34.699   16.452   1.0895   14.866   1.1670 1.585989 1.596570 
1 1 1  -19   26    3 o   6.6825   1.1936   48.707   16.177   37.303   23.727   58.614   22.115   5.9535   1.8222   7.4115   1.5421 -1.458051 2.387158 
1 1 1  -19   26    4 o   29.295   0.7447  864.511   43.631  864.511   43.631   0.0000   0.0000   29.295   0.7447  ?   ?       ?      ? 
1 1 1  -19   26    5 o   26.979   0.7290  732.998   39.335  732.998   39.335   0.0000   0.0000   26.979   0.7290  ?   ?       ?      ? 
1 1 1  -19   26    6 o   15.178   0.7343  232.035   22.290  232.035   22.290   0.0000   0.0000   15.178   0.7343  ?   ?       ?      ? 
1 1 1  -19   26    7 o   17.075   0.7097  293.501   24.237  293.501   24.237   0.0000   0.0000   17.075   0.7097  ?   ?       ?      ? 
1 1 1  -19   26    8 o   17.274   0.5993  293.691   19.840  276.226   24.436  327.470   33.984   16.559   0.7378   17.988   0.9446 -1.428957 1.198622 
1 1 1  -19   26    9 o   16.241   0.6209  257.144   19.012  239.942   22.962  294.651   33.905   15.432   0.7440   17.051   0.9942 -1.618877 1.241764 
1 1 1  -19   26   10 o   28.081   0.6096  791.809   32.446  781.408   39.845  812.282   55.901   27.854   0.7152   28.309   0.9873 -0.4541855 1.219190 
1 1 1  -19   26   11 o   4.1143   1.0444   15.483   11.259   22.243   12.742  -8.5969   24.048   4.6015   1.3174   3.6270   1.6209 0.9745202 2.088767 
1 1 1  -19   26   12 o   13.871   0.5928  198.239   15.670  208.171   19.696  181.109   25.866   14.377   0.6850   13.364   0.9678 1.013644 1.185647 
1 1 1  -19   26   13 o   24.859   0.5683  621.472   26.989  615.189   33.462  633.167   45.655   24.716   0.6769   25.002   0.9130 -0.2866707 1.136585 
1 1 1  -19   26   14 o   13.818   0.5943  194.195   15.787  197.383   19.864  188.728   26.012   13.994   0.7097   13.641   0.9534 0.3531618 1.188594 
1 1 1  -19   26   15 o   12.782   0.6114  165.506   15.068  165.969   18.964  164.712   24.816   12.827   0.7392   12.738   0.9741 0.8923149E-01 1.222864 
1 1 1  -19   26   16 o   22.419   0.5827  520.943   24.577  549.233   30.516  468.709   41.465   23.353   0.6533   21.485   0.9650 1.868532 1.165356 
1 1 1  -19   26   17 o   36.192   0.6560  1326.48   45.016  1320.39   55.425  1338.30   77.163   36.154   0.7665   36.230   1.0649 -0.7563400E-01 1.312089 
1 1 1  -19   26   18 o   13.618   0.5878  183.088   15.211  173.492   18.574  202.627   26.505   13.113   0.7083   14.123   0.9384 -1.010655 1.175644 
1 1 1  -19   26   19 o   23.802   0.5725  576.345   25.460  581.601   31.011  565.475   44.598   24.022   0.6455   23.581   0.9456 0.4407864 1.144908 
1 1 1  -19   26   20 o   21.840   0.5717  486.123   23.299  491.199   28.354  475.570   40.881   22.070   0.6424   21.610   0.9459 0.4599838 1.143413 
1 1 1  -19   26   21 o   18.951   0.5724  366.455   20.168  370.006   24.463  358.918   35.638   19.147   0.6388   18.755   0.9501 0.3927135 1.144887 
1 1 1  -19   26   22 f   5.8823   1.0112   39.197   11.930   45.904   14.822   26.861   20.101   6.6768   1.1100   5.0877   1.6906 1.589070 2.022452 
1 1 1  -19   26   23 o   23.055   0.5771  551.007   25.560  499.413   41.305  583.026   32.539   22.104   0.9343   24.006   0.6777 -1.902496 1.154240 
1 1 1  -19   26   24 o   12.116   0.7835  149.237   18.987   0.0000   0.0000  149.237   18.987  ?   ?    12.116   0.7835      ?      ? 
1 1 1  -19   26   25 o   16.426   0.6929  273.686   22.761   0.0000   0.0000  273.686   22.761  ?   ?    16.426   0.6929      ?      ? 
1 1 1  -19   26   26 o   14.106   0.7395  205.574   20.588  251.852   29.998  164.366   28.307   15.642   0.9589   12.569   1.1261 3.073236 1.479013 
1 1 1  -19   26   27 o   11.522   0.8607  139.734   19.635  142.209   26.166  136.543   29.706   11.681   1.1200   11.363   1.3072 0.3181639 1.721388 
1 1 1  -19   26   28 o   4.8002   1.1674   22.004   15.336   38.610   20.204  -0.5717   23.557   5.8346   1.6550   3.7657   1.6468 2.068928 2.334702 
1 1 1  -19   26   29 o   6.6364   1.0535   47.887   12.312   47.045   14.188   50.454   24.774   6.7105   1.0572   6.5622   1.8226 0.1482615 2.106996 
1 1 1  -19   26   30 o   11.085   0.7810  144.829   14.661  166.993   17.664   95.736   26.288   12.787   0.6907   9.3826   1.4009 3.404718 1.561912 
1 1 1  -19   26   31 o   6.7327   0.9780   60.141   11.964   73.459   14.291   28.929   21.877   8.4122   0.8494   5.0533   1.7620 3.358969 1.956085 
1 1 1  -19   26   32 o   10.488   0.7467  120.355   14.288  126.291   17.333  107.771   25.238   11.044   0.7847   9.9308   1.2707 1.113435 1.493462 
1 1 1  -19   26   33 o   2.7162   0.7944  -6.5770   9.0295   12.567   11.719 -34.5421   14.164   3.5591   1.2849   1.8734   0.9345 1.685697 1.588747 
1 1 1  -19   26   34 o   3.4063   0.9130   8.7361   9.4891   18.347   12.586  -3.9242   14.445   4.0512   1.3374   2.7613   1.2434 1.289863 1.826058 
1 1 1  -19   26   35 o   3.8609   1.0264   13.963   10.919   22.355   16.565   7.5156   14.519   4.3938   1.5332   3.3280   1.3649 1.065821 2.052702 
1 1 1  -19   26   36 o   4.8647   1.0629   29.049   11.397   32.169   16.563   26.243   15.706   5.0912   1.5146   4.6382   1.4915 0.4530449 2.125751 
1 1 1  -19   27    1 o   7.4142   1.1139   65.876   15.187   38.116   27.341   78.262   18.263   6.0540   1.9698   8.7743   1.0407 -2.720352 2.227843 
1 1 1  -19   27    2 o   14.180   0.7480  211.462   19.311  186.763   34.381  222.846   23.342   13.501   1.2733   14.859   0.7855 -1.357718 1.496056 
1 1 1  -19   27    3 o   18.892   0.5215  359.748   19.700  351.829   27.626  367.940   28.099   18.680   0.7395   19.104   0.7354 -0.4237785 1.042924 
1 1 1  -19   27    4 o   19.239   0.5935  367.527   22.011  350.584   27.392  398.405   36.980   18.648   0.7345   19.830   0.9324 -1.181887 1.186961 
1 1 1  -19   27    5 o   8.2302   0.8980   76.531   12.956   88.886   16.121   54.000   21.770   9.3752   0.8598   7.0851   1.5769 2.290067 1.796055 
1 1 1  -19   27    6 o   23.183   0.7045  541.557   32.663  541.557   32.663   0.0000   0.0000   23.183   0.7045  ?   ?       ?      ? 
1 1 1  -19   27    7 o   22.698   0.7056  519.185   32.032  519.185   32.032   0.0000   0.0000   22.698   0.7056  ?   ?       ?      ? 
1 1 1  -19   27    8 o   10.067   0.8726  102.545   17.569  102.545   17.569   0.0000   0.0000   10.067   0.8726  ?   ?       ?      ? 
1 1 1  -19   27    9 f   15.042   0.7253  228.136   21.819  228.136   21.819   0.0000   0.0000   15.042   0.7253  ?   ?       ?      ? 
1 1 1  -19   27   10 o   2.2394   1.0504 -11.9798   11.891 -11.9798   11.891   0.0000   0.0000   2.2394   1.0504  ?   ?       ?      ? 
1 1 1  -19   27   11 o   14.544   0.6962  213.189   20.251  213.189   20.251   0.0000   0.0000   14.544   0.6962  ?   ?       ?      ? 
1 1 1  -19   27   12 o   10.370   0.7968  108.655   16.525  108.655   16.525   0.0000   0.0000   10.370   0.7968  ?   ?       ?      ? 
1 1 1  -19   27   13 o   14.836   0.6773  221.809   20.096  221.809   20.096   0.0000   0.0000   14.836   0.6773  ?   ?       ?      ? 
1 1 1  -19   27   14 o   7.6068   0.9226   64.172   11.972   68.711   14.170   52.852   22.377   8.2360   0.8603   6.9777   1.6325 1.258311 1.845286 
1 1 1  -19   27   15 o   3.7397   1.0421   9.2045   10.609   10.026   12.439   7.0138   20.315   3.5276   1.3152   3.9518   1.6169 -0.4242377 2.084203 
1 1 1  -19   27   16 o   9.0601   0.7698   80.932   12.943   76.245   15.438   92.019   23.742   8.6672   0.8906   9.4531   1.2558 -0.7858429 1.539542 
1 1 1  -19   27   17 o   8.2813   0.8266   65.892   12.721   58.919   15.076   83.136   23.708   7.6010   0.9917   8.9616   1.3228 -1.360534 1.653214 
1 1 1  -19   27   18 o   23.483   0.5686  557.449   25.164  553.822   30.778  564.761   43.703   23.423   0.6570   23.543   0.9282 -0.1204720 1.137157 
1 1 1  -19   27   19 o   20.766   0.5561  429.825   21.778  415.114   26.482  460.557   38.277   20.273   0.6531   21.260   0.9002 -0.9863758 1.112208 
1 1 1  -19   27   20 o   8.0267   0.8178   69.366   11.148   71.755   13.112   63.132   21.177   8.4082   0.7797   7.6452   1.4378 0.7629976 1.635584 
1 1 1  -19   27   21 o   10.475   0.6381   98.852   12.485   76.644   14.779  154.208   23.333   8.6741   0.8519   12.276   0.9503 -3.602229 1.276238 
1 1 1  -19   27   22 o   6.9463   0.9606   49.706   12.561   41.306   15.753   64.368   20.812   6.1760   1.3157   7.7166   1.4001 -1.540632 1.921232 
1 1 1  -19   27   23 o   10.816   0.7233  122.722   15.228  131.578   19.878  110.144   23.691   11.340   0.8764   10.292   1.1509 1.048572 1.446648 
1 1 1  -19   27   24 o   13.378   0.6861  181.845   18.223  163.809   24.064  206.089   27.900   12.618   0.9536   14.138   0.9867 -1.520969 1.372192 
1 1 1  -19   27   25 o   13.313   1.1028  184.444   29.363   0.0000   0.0000  184.444   29.363  ?   ?    13.313   1.1028      ?      ? 
1 1 1  -19   27   26 o   25.896   0.7368  700.965   37.790  805.478   53.291  595.245   53.598   27.928   0.9541   23.863   1.1230 4.064899 1.473564 
1 1 1  -19   27   27 o   10.296   0.8206  110.493   16.739  133.613   24.898   91.421   22.613   11.295   1.1022   9.2972   1.2161 1.997596 1.641263 
1 1 1  -19   27   28 o   5.1378   1.2429   29.256   15.472   33.197   20.301   23.793   23.899   5.3988   1.6910   4.8769   1.8220 0.5219669 2.485807 
1 1 1  -19   27   29 o   4.3407   0.8963   15.995   11.997 -27.4128   19.789   41.217   15.085   2.5966   1.2550   6.0847   1.2801 -3.488128 1.792653 
1 1 1  -19   27   30 o   14.878   0.5227  229.689   15.415  243.253   20.890  213.474   22.841   15.399   0.6783   14.357   0.7955 1.041120 1.045403 
1 1 1  -19   27   31 o   2.9883   0.8974   1.3671   9.2978  -2.9308   12.089   7.5919   14.548   2.5857   1.1528   3.3910   1.3755 -0.8053524 1.794756 
1 1 1  -19   27   32 o   12.014   0.5711  150.365   13.721  147.861   19.229  152.963   19.583   11.913   0.8071   12.116   0.8082 -0.2031393 1.142174 
1 1 1  -19   27   33 o   7.1826   0.8562   58.223   11.819   46.929   16.738   69.453   16.691   6.3435   1.3602   8.0216   1.0404 -1.678081 1.712434 
1 1 1  -19   27   34 o   14.783   0.5443  228.948   16.082  223.324   22.978  234.347   22.514   14.589   0.7875   14.976   0.7517 -0.3869810 1.088655 
1 1 1  -19   27   35 o   4.1832   1.0358   20.560   10.705   19.422   15.776   21.530   14.572   4.1108   1.4897   4.2557   1.4397 -0.1449089 2.071696 
1 1 1  -19   28    1 o   11.008   0.8309  124.795   16.997  121.675   29.983  126.272   20.633   10.858   1.3807   11.157   0.9247 -0.2990999 1.661703 
1 1 1  -19   28    2 o   5.4909   1.0971   35.089   13.400   10.580   24.611   45.415   15.975   4.4335   1.7924   6.5483   1.2656 -2.114807 2.194129 
1 1 1  -19   28    3 o   12.532   0.7241  163.990   16.720  171.450   20.341  148.448   29.359   13.028   0.7807   12.035   1.2197 0.9923801 1.448147 
1 1 1  -19   28    4 o   29.093   0.6063  832.503   34.337  758.540   43.086  961.235   56.842   27.400   0.7862   30.785   0.9232 -3.384850 1.212628 
1 1 1  -19   28    5 o   10.715   0.7098  120.238   14.358  128.755   17.987  105.278   23.838   11.287   0.7968   10.144   1.1750 1.143455 1.419691 
1 1 1  -19   28    6 o   15.414   0.5953  234.270   17.896  214.528   22.550  267.866   29.416   14.573   0.7737   16.254   0.9049 -1.681206 1.190519 
1 1 1  -19   28    7 o   9.3337   0.8275   87.122   14.309   83.883   17.117   94.638   26.073   9.0900   0.9415   9.5774   1.3612 -0.4873819 1.655081 
1 1 1  -19   28    8 o   11.356   0.7434  133.587   15.272  136.696   18.217  126.237   28.012   11.630   0.7832   11.083   1.2638 0.5469799 1.486764 
1 1 1  -19   28    9 o   13.381   0.6655  178.217   16.554  172.266   19.869  191.724   29.935   13.059   0.7608   13.703   1.0923 -0.6444893 1.331099 
1 1 1  -19   28   10 o   24.347   0.5831  592.356   27.201  574.069   33.689  626.605   46.104   23.853   0.7062   24.841   0.9280 -0.9875164 1.166132 
1 1 1  -19   28   11 o   16.532   0.6873  275.670   22.723  275.670   22.723   0.0000   0.0000   16.532   0.6873  ?   ?       ?      ? 
1 1 1  -19   28   12 o   11.302   0.7379  129.057   16.680  129.057   16.680   0.0000   0.0000   11.302   0.7379  ?   ?       ?      ? 
1 1 1  -19   28   13 o   17.251   0.6613  300.180   22.817  300.180   22.817   0.0000   0.0000   17.251   0.6613  ?   ?       ?      ? 
1 1 1  -19   28   14 o   10.519   0.7100  115.159   13.585  118.487   16.295  107.574   24.601   10.821   0.7530   10.217   1.2039 0.6035576 1.419977 
1 1 1  -19   28   15 o   8.4388   0.8979   72.497   15.154   72.497   15.154   0.0000   0.0000   8.4388   0.8979  ?   ?       ?      ? 
1 1 1  -19   28   16 o   3.5255   1.3062   10.404   12.232   10.404   12.232   0.0000   0.0000   3.5255   1.3062  ?   ?       ?      ? 
1 1 1  -19   28   17 o   14.673   0.6977  217.864   20.476  217.864   20.476   0.0000   0.0000   14.673   0.6977  ?   ?       ?      ? 
1 1 1  -19   28   18 o   23.065   0.6649  537.969   30.673  537.969   30.673   0.0000   0.0000   23.065   0.6649  ?   ?       ?      ? 
1 1 1  -19   28   19 o   27.944   0.6830  790.538   38.173  790.538   38.173   0.0000   0.0000   27.944   0.6830  ?   ?       ?      ? 
1 1 1  -19   28   20 o   19.433   0.5824  375.495   20.853  361.291   24.829  409.497   38.417   18.892   0.6572   19.974   0.9617 -1.082537 1.164747 
1 1 1  -19   28   21 o   20.721   0.6579  432.711   27.007  369.055   35.614  518.859   41.430   18.955   0.9394   22.487   0.9212 -3.531584 1.315734 
1 1 1  -19   28   22 o   3.3986   0.9406   6.2637   10.456   16.062   11.875 -27.5365   22.056   3.9554   1.2987   2.8418   1.3609 1.113534 1.881145 
1 1 1  -19   28   23 o   9.8673   0.8434  103.180   15.599  105.642   19.175   98.361   26.825   10.127   0.9467   9.6079   1.3960 0.5188951 1.686744 
1 1 1  -19   28   24 o   15.915   0.6946  260.625   21.784  253.712   28.321  270.639   34.088   15.700   0.9019   16.131   1.0566 -0.4301300 1.389229 
1 1 1  -19   28   25 o   9.2482   0.8184   87.750   15.137   87.750   15.137   0.0000   0.0000   9.2482   0.8184  ?   ?       ?      ? 
1 1 1  -19   28   26 o   4.2986   1.0533   16.299   10.304   11.495   12.206   28.211   19.221   3.5546   1.3070   5.0426   1.6521 -1.488050 2.106587 
1 1 1  -19   28   27 o   4.1538   1.1037   15.542   12.255   20.587   19.401   12.192   15.809   4.5043   1.6490   3.8032   1.4675 0.7011147 2.207425 
1 1 1  -19   28   28 o   3.5532   0.9981   9.8441   10.062   5.1203   19.040   11.675   11.852   3.5947   1.5248   3.5118   1.2884 0.8290195E-01 1.996275 
1 1 1  -19   28   29 o   13.508   0.6599  192.236   17.073  189.368   28.361  193.866   21.381   13.331   1.0637   13.684   0.7813 -0.3525581 1.319797 
1 1 1  -19   28   30 o   4.7529   1.1032   24.262   11.882   34.868   19.650   18.148   14.918   5.3866   1.6599   4.1193   1.4537 1.267253 2.206465 
1 1 1  -19   28   31 o   4.0184   0.9710   16.163   10.311   27.821   14.406   3.9187   14.764   4.8702   1.4027   3.1665   1.3430 1.703721 1.941951 
1 1 1  -19   28   32 o   6.2911   0.9128   46.136   11.264   57.059   15.669   34.453   16.204   7.2372   1.0826   5.3450   1.4700 1.892140 1.825580 
1 1 1  -19   28   33 f   3.0338   0.8944   1.1808   9.9363 -12.2233   14.349   13.530   13.773   2.4127   1.1386   3.6550   1.3795 -1.242310 1.788714 
1 1 1  -19   28   34 o   3.9998   1.0332   18.068   10.766   19.761   15.515   16.495   14.951   4.1222   1.4795   3.8774   1.4426 0.2447681 2.066395 
1 1 1  -19   29    1 o   5.3637   1.2087   30.981   14.764   19.355   25.474   36.861   18.117   4.8945   1.8692   5.8329   1.5329 -0.9384055 2.417391 
1 1 1  -19   29    2 o   4.5957   1.1977   17.824   13.925   21.953   23.826   15.682   17.162   4.9563   1.8255   4.2351   1.5509 0.7212439 2.395307 
1 1 1  -19   29    3 o   12.302   0.6751  159.170   15.833  175.016   20.245  134.215   25.406   13.154   0.7695   11.449   1.1095 1.704749 1.350241 
1 1 1  -19   29    4 f   16.803   0.5900  283.124   19.358  272.694   24.630  299.981   31.311   16.424   0.7498   17.182   0.9112 -0.7579823 1.180008 
1 1 1  -19   29    5 o   11.446   0.6553  127.699   14.645  108.731   18.429  160.205   24.126   10.348   0.8905   12.544   0.9616 -2.196802 1.310624 
1 1 1  -19   29    6 o   28.178   0.6272  809.099   33.661  815.541   41.791  797.199   56.800   28.406   0.7356   27.951   1.0161 0.4553299 1.254398 
1 1 1  -19   29    7 o   15.583   0.6215  236.369   18.495  214.526   22.567  281.059   32.279   14.559   0.7750   16.607   0.9719 -2.048428 1.243066 
1 1 1  -19   29    8 o   3.5964   1.0499   5.8905   11.597   9.5566   13.514  -4.3530   22.590   3.5666   1.3616   3.6261   1.5984 -0.5953813E-01 2.099730 
1 1 1  -19   29    9 o   17.152   0.5938  288.893   19.516  266.776   23.967  332.421   33.623   16.239   0.7380   18.065   0.9306 -1.826593 1.187699 
1 1 1  -19   29   10 o   8.9753   0.7417   74.631   12.661   54.940   15.399  115.704   22.240   7.3227   1.0515   10.628   1.0463 -3.305318 1.483365 
1 1 1  -19   29   11 o   16.203   0.5006  267.660   16.088  290.020   22.037  242.144   23.541   16.948   0.6501   15.458   0.7614 1.489520 1.001229 
1 1 1  -19   29   12 o   6.3954   0.8311   42.184   10.296   32.294   13.712   54.967   15.590   5.4745   1.2759   7.3164   1.0654 -1.841903 1.662246 
1 1 1  -19   29   13 o   17.216   0.4856  298.482   16.678  281.191   22.645  318.979   24.656   16.675   0.6790   17.756   0.6943 -1.080669 0.9711224 
1 1 1  -19   29   14 o   16.253   0.4965  265.942   16.095  242.977   21.874  293.055   23.767   15.491   0.7060   17.015   0.6984 -1.523884 0.9930826 
1 1 1  -19   29   15 o   25.241   0.4989  645.854   25.153  660.652   34.996  630.040   36.178   25.549   0.6849   24.932   0.7255 0.6171360 0.9977143 
1 1 1  -19   29   16 o   7.0062   0.7727   52.955   10.174   65.714   14.004   38.692   14.807   8.0250   0.8725   5.9873   1.2756 2.037683 1.545426 
1 1 1  -19   29   17 o   8.7221   0.6351   76.654   10.984   69.100   14.426   87.074   16.944   8.2230   0.8772   9.2211   0.9188 -0.9980907 1.270281 
1 1 1  -19   29   18 o   13.229   0.6595  174.035   15.672  167.176   18.328  192.690   30.227   12.830   0.7142   13.629   1.1090 -0.7981138 1.319073 
1 1 1  -19   29   19 f   36.846   0.7672  1382.97   56.540  1382.97   56.540   0.0000   0.0000   36.846   0.7672  ?   ?       ?      ? 
1 1 1  -19   29   20 o   5.3209   1.1275   30.501   11.626   30.501   11.626   0.0000   0.0000   5.3209   1.1275  ?   ?       ?      ? 
1 1 1  -19   29   21 o   21.092   0.8676  456.445   36.597  456.445   36.597   0.0000   0.0000   21.092   0.8676  ?   ?       ?      ? 
1 1 1  -19   29   22 o   4.7912   1.3781   25.223   13.913   25.223   13.913   0.0000   0.0000   4.7912   1.3781  ?   ?       ?      ? 
1 1 1  -19   29   23 o   7.7000   1.0945   62.085   16.856   62.085   16.856   0.0000   0.0000   7.7000   1.0945  ?   ?       ?      ? 
1 1 1  -19   29   24 o   10.782   1.1935  123.292   25.737  123.292   25.737   0.0000   0.0000   10.782   1.1935  ?   ?       ?      ? 
1 1 1  -19   29   25 o   5.5759   1.3976   35.178   15.555   35.178   15.555   0.0000   0.0000   5.5759   1.3976  ?   ?       ?      ? 
1 1 1  -19   29   26 o   5.3917   1.4456   33.508   15.907   33.508   15.907   0.0000   0.0000   5.3917   1.4456  ?   ?       ?      ? 
1 1 1  -19   29   27 o   2.4903   0.8292 -14.2418   10.482 -18.6028   13.772  -8.2386   16.159   2.1964   1.0579   2.7841   1.2773 -0.5877197 1.658497 
1 1 1  -19   29   28 o   22.491   0.5935  507.181   25.727  604.304   43.889  456.339   31.754   23.981   0.9151   21.001   0.7560 2.980108 1.186964 
1 1 1  -19   29   29 o   9.3888   0.7394   92.125   13.125  102.357   23.029   87.202   15.974   9.6702   1.1907   9.1075   0.8770 0.5626888 1.478805 
1 1 1  -19   29   30 o   6.1564   1.0832   47.092   13.344   38.895   20.737   52.885   17.432   5.5595   1.7038   6.7534   1.3379 -1.193914 2.166363 
1 1 1  -19   29   31 o   11.568   0.7108  145.094   15.903  142.395   25.749  146.758   20.221   11.364   1.1329   11.772   0.8588 -0.4081955 1.421665 
1 1 1  -19   29   32 o   3.1486   0.9466   2.9530   10.545  -3.5840   14.005   11.509   16.023   2.6906   1.2167   3.6066   1.4503 -0.9159205 1.893120 
1 1 1  -19   30    1 o   10.212   0.9846  118.126   17.204   91.809   30.620  130.267   20.798   9.1273   1.7409   11.298   0.9205 -2.170277 1.969273 
1 1 1  -19   30    2 o   14.529   0.6998  217.191   18.347  213.483   34.130  218.698   21.758   14.368   1.1877   14.691   0.7405 -0.3235273 1.399677 
1 1 1  -19   30    3 o   7.2089   0.9290   53.664   12.527   48.029   15.632   63.778   20.941   6.7206   1.2074   7.6972   1.4123 -0.9766960 1.858067 
1 1 1  -19   30    4 o   6.0317   1.0201   40.016   11.713   41.385   14.410   37.350   20.109   6.2294   1.2001   5.8341   1.6498 0.3953166 2.040134 
1 1 1  -19   30    5 o   9.9318   0.7872   96.578   14.468   89.029   17.159  115.149   26.913   9.3401   0.9186   10.524   1.2787 -1.183362 1.574427 
1 1 1  -19   30    6 o   5.0846   1.1518   21.114   12.554   12.234   14.730   44.689   24.000   3.8289   1.4304   6.3404   1.8056 -2.511482 2.303562 
1 1 1  -19   30    7 o   7.6981   1.0186   72.313   13.444   84.429   16.069   44.048   24.543   9.1013   0.8828   6.2950   1.8361 2.806250 2.037284 
1 1 1  -19   30    8 o   3.7474   1.0650   3.5572   11.210  -2.3130   13.070   19.887   21.799   2.7920   1.2237   4.7029   1.7434 -1.910883 2.129995 
1 1 1  -19   30    9 o   14.352   0.6156  209.088   16.820  207.188   20.786  212.691   28.627   14.299   0.7269   14.405   0.9937 -0.1060820 1.231135 
1 1 1  -19   30   10 o   9.1146   0.6131   84.507   11.151   76.803   15.424   92.944   16.140   8.6758   0.8889   9.5533   0.8447 -0.8774786 1.226245 
1 1 1  -19   30   11 o   11.151   0.5487  126.080   12.225  120.969   16.847  131.764   17.766   10.913   0.7719   11.388   0.7800 -0.4746504 1.097375 
1 1 1  -19   30   12 o   3.7483   0.9576   12.710   9.0954   12.851   11.764   12.500   14.340   3.6839   1.2917   3.8126   1.4139 -0.1286056 1.915124 
1 1 1  -19   30   13 o   14.415   0.5034  209.649   14.467  196.958   19.520  225.113   21.547   13.937   0.7003   14.893   0.7234 -0.9560299 1.006826 
1 1 1  -19   30   14 o   9.5542   0.6226   95.556   11.589  107.153   15.422   80.515   17.563   10.265   0.7512   8.8433   0.9930 1.421711 1.245157 
1 1 1  -19   30   15 o   11.883   0.5515  143.662   13.070  141.116   17.758  146.671   19.305   11.775   0.7540   11.990   0.8050 -0.2149820 1.102999 
1 1 1  -19   30   16 o   32.700   0.5355  1089.38   34.983  1101.14   48.555  1076.68   50.446   32.898   0.7380   32.502   0.7761 0.3968849 1.070907 
1 1 1  -19   30   17 o   28.249   0.5095  810.446   28.765  778.071   39.785  845.903   41.637   27.660   0.7192   28.839   0.7219 -1.178698 1.019000 
1 1 1  -19   30   18 o   18.673   0.4883  353.148   18.201  333.751   24.835  375.655   26.752   18.124   0.6852   19.223   0.6958 -1.099312 0.9765401 
1 1 1  -19   30   19 o   17.747   0.4837  318.462   17.071  304.107   22.761  336.919   25.810   17.304   0.6577   18.191   0.7094 -0.8867321 0.9673870 
1 1 1  -19   30   20 o   4.3106   1.0512   18.878   11.905   2.4692   20.234   27.567   14.724   3.6342   1.5575   4.9869   1.4122 -1.352765 2.102448 
1 1 1  -19   30   21 o   5.6188   1.2102   36.139   14.734   36.898   19.291   35.077   22.827   5.6854   1.6187   5.5522   1.7995 0.1332345 2.420403 
1 1 1  -19   30   22 o   12.849   0.7792  172.862   19.955  155.325   27.133  193.522   29.450   12.134   1.1181   13.564   1.0856 -1.430312 1.558422 
1 1 1  -19   30   23 o   10.701   0.8785  124.503   18.550  138.014   25.370  108.982   27.191   11.406   1.1121   9.9948   1.3602 1.411534 1.756989 
1 1 1  -19   30   24 o   5.9874   1.2795   40.277   14.856   40.277   14.856   0.0000   0.0000   5.9874   1.2795  ?   ?       ?      ? 
1 1 1  -19   30   25 o   4.1878   1.4634   18.764   15.093   18.764   15.093   0.0000   0.0000   4.1878   1.4634  ?   ?       ?      ? 
1 1 1  -19   30   26 o   10.865   0.8832  123.637   19.192  123.637   19.192   0.0000   0.0000   10.865   0.8832  ?   ?       ?      ? 
1 1 1  -19   30   27 o   18.451   0.7091  351.741   26.168  351.741   26.168   0.0000   0.0000   18.451   0.7091  ?   ?       ?      ? 
1 1 1  -19   30   28 o   2.5936   0.8506  -8.5830   10.178  -9.0627   12.889  -7.7885   16.587   2.3859   1.1107   2.8014   1.2885 -0.4155211 1.701152 
1 1 1  -19   30   29 o   5.7650   1.0478   35.844   13.895   72.468   21.732   10.517   18.072   7.8272   1.4414   3.7029   1.5212 4.124247 2.095587 
1 1 1  -19   30   30 o   8.3602   0.9284   79.656   14.969   99.292   22.600   64.307   19.981   9.3885   1.2036   7.3320   1.4138 2.056523 1.856766 
1 1 1  -19   31    1 o   5.3318   1.0102   35.573   12.317  -0.7567   25.794   46.302   14.018   3.9635   1.7285   6.7002   1.0461 -2.736692 2.020403 
1 1 1  -19   31    2 o   5.5238   0.9360   33.700   10.312   26.190   15.072   40.308   14.138   4.9172   1.4402   6.1304   1.1960 -1.213233 1.872063 
1 1 1  -19   31    3 o   7.1553   0.8746   53.462   11.938   50.950   15.190   57.521   19.306   7.0224   1.0815   7.2883   1.3749 -0.2659683 1.749271 
1 1 1  -19   31    4 o   6.9682   1.0040   49.846   12.491   45.455   14.748   60.990   23.495   6.5269   1.1729   7.4095   1.6298 -0.8825574 2.007936 
1 1 1  -19   31    5 o   17.329   0.5985  291.293   20.017  252.610   24.679  365.686   34.224   15.756   0.7832   18.902   0.9053 -3.146273 1.197061 
1 1 1  -19   31    6 o   6.8103   1.0375   53.098   13.055   58.268   15.768   41.831   23.277   7.5140   1.0492   6.1067   1.7901 1.407360 2.074917 
1 1 1  -19   31    7 f   15.943   0.6297  261.237   19.006  263.685   23.461  256.562   32.417   16.113   0.7280   15.773   1.0276 0.3394442 1.259382 
1 1 1  -19   31    8 o   11.974   0.6499  145.366   14.920  141.285   18.513  152.928   25.203   11.777   0.7860   12.171   1.0354 -0.3941698 1.299880 
1 1 1  -19   31    9 o   10.582   0.5708  114.466   12.048  123.023   16.954  105.737   17.123   10.992   0.7712   10.173   0.8416 0.8188734 1.141527 
1 1 1  -19   31   10 o   6.2146   0.8207   41.348   9.8213   39.449   13.664   43.377   14.127   6.0608   1.1696   6.3685   1.1515 -0.3076558 1.641314 
1 1 1  -19   31   11 o   6.0743   0.8197   40.894   9.5311   52.965   13.018   26.949   13.993   7.1846   0.9060   4.9640   1.3663 2.220614 1.639384 
1 1 1  -19   31   12 o   9.0541   0.5900   83.841   10.664   84.203   14.659   83.434   15.543   9.0813   0.8071   9.0269   0.8609 0.5435085E-01 1.180051 
1 1 1  -19   31   13 o   9.7954   0.5709   97.750   11.159   94.306   15.183  101.795   16.455   9.6127   0.7898   9.9780   0.8246 -0.3653345 1.141763 
1 1 1  -19   31   14 o   2.3815   0.7683  -6.1815   7.9719  -4.1118   10.128  -9.5524   12.925   2.3284   1.0454   2.4346   1.1261 -0.1061573 1.536517 
1 1 1  -19   31   15 o   11.302   0.5457  131.004   12.165  134.180   16.052  126.720   18.646   11.485   0.6988   11.120   0.8384 0.3652239 1.091495 
1 1 1  -19   31   16 o   2.7374   0.8351  -2.2557   8.8186   5.5672   11.832 -12.0326   13.227   3.1020   1.2467   2.3728   1.1113 0.7291856 1.670143 
1 1 1  -19   31   17 f   8.2673   0.6336   68.301   10.309   55.563   13.348   87.131   16.229   7.3376   0.9095   9.1970   0.8823 -1.859383 1.267160 
1 1 1  -19   31   18 o   5.3395   0.9615   29.931   10.414   44.582   16.494   20.216   13.430   6.3459   1.3415   4.3332   1.3777 2.012684 1.922980 
1 1 1  -19   31   19 o   4.2140   1.0245   18.712   11.281  -0.0011   20.912   26.392   13.397   3.5586   1.5540   4.8694   1.3355 -1.310809 2.049066 
1 1 1  -19   31   20 o   4.4963   1.0693   19.874   11.533   31.736   18.165   11.863   14.928   5.2629   1.5909   3.7297   1.4294 1.533203 2.138669 
1 1 1  -19   31   21 o   7.6360   0.8953   61.210   13.090   76.485   21.731   52.512   16.399   8.3802   1.2966   6.8919   1.2351 1.488366 1.790693 
1 1 1  -19   31   22 o   12.649   0.6675  169.429   16.089  163.152   26.850  172.945   20.096   12.366   1.0856   12.931   0.7770 -0.5648527 1.335027 
1 1 1  -19   31   23 o   15.176   0.7249  237.383   22.002  237.383   22.002   0.0000   0.0000   15.176   0.7249  ?   ?       ?      ? 
1 1 1  -19   31   24 o   10.779   0.8600  121.466   18.539  121.466   18.539   0.0000   0.0000   10.779   0.8600  ?   ?       ?      ? 
1 1 1  -19   31   25 o   7.7032   1.0766   63.953   16.587   63.953   16.587   0.0000   0.0000   7.7032   1.0766  ?   ?       ?      ? 
1 1 1  -19   31   26 o   7.8250   1.0204   65.942   15.969   65.942   15.969   0.0000   0.0000   7.8250   1.0204  ?   ?       ?      ? 
1 1 1  -19   31   27 o   3.3415   0.9839   5.7627   11.531   14.035   13.447 -17.2176   22.412   3.6986   1.3697   2.9844   1.4128 0.7142105 1.967737 
1 1 1  -19   31   28 o   3.4940   1.0401   8.2289   11.871   11.543   13.863  -0.8789   22.983   3.5135   1.3690   3.4746   1.5661 0.3889561E-01 2.080105 
1 1 1  -19   31   29 o   3.3431   0.9467   9.1750   9.6762   6.0250   13.508   12.495   13.868   3.1264   1.3025   3.5598   1.3742 -0.4334526 1.893375 
1 1 1  -19   32    1 o   6.7768   1.0503   61.683   12.845   25.048   26.321   73.134   14.716   5.1076   1.9113   8.4459   0.8712 -3.338221 2.100528 
1 1 1  -19   32    2 o   13.451   0.6183  180.945   16.354  161.959   20.930  210.706   26.205   12.583   0.8317   14.318   0.9151 -1.735510 1.236538 
1 1 1  -19   32    3 o   2.6065   0.8709 -15.7377   10.198 -18.9106   11.937  -7.1643   19.621   1.9974   0.9676   3.2155   1.4484 -1.218079 1.741869 
1 1 1  -19   32    4 o   7.5683   1.0027   69.039   12.978   78.130   15.421   46.967   24.028   8.7270   0.8836   6.4095   1.8002 2.317464 2.005343 
1 1 1  -19   32    5 o   8.0900   0.9450   72.108   13.261   74.672   15.772   65.926   24.494   8.5207   0.9255   7.6592   1.6479 0.8615298 1.889993 
1 1 1  -19   32    6 o   4.8082   1.1323   20.476   11.922   14.014   14.078   36.867   22.421   3.8850   1.4073   5.7313   1.7742 -1.846363 2.264608 
1 1 1  -19   32    7 o   7.7835   0.8760   67.105   12.313   72.710   15.299   56.803   20.744   8.4099   0.9096   7.1571   1.4973 1.252800 1.751947 
1 1 1  -19   32    8 o   9.1095   0.6103   85.243   11.081   93.608   15.724   76.990   15.618   9.5648   0.8220   8.6542   0.9023 0.9105444 1.220588 
1 1 1  -19   32    9 o   7.8636   0.6819   64.522   10.583   74.665   14.769   53.820   15.171   8.5297   0.8658   7.1976   1.0539 1.332135 1.363887 
1 1 1  -19   32   10 o   17.212   0.4894  301.719   16.825  312.458   23.489  290.404   24.110   17.536   0.6697   16.888   0.7138 0.6483154 0.9788144 
1 1 1  -19   32   11 o   6.2444   0.8298   41.556   10.065   52.413   14.686   31.940   13.822   7.1019   1.0339   5.3869   1.2982 1.714998 1.659627 
1 1 1  -19   32   12 o   4.4095   1.1741  -9.8478   7.9621 -51.0994   12.153   21.172   10.539  ?   ?    4.4095   1.1741      ?      ? 
1 1 1  -19   32   13 o   10.277   0.5783  108.390   11.881  112.910   16.877  103.948   16.730   10.494   0.8041   10.060   0.8315 0.4336567 1.156678 
1 1 1  -19   32   14 o   12.685   0.5316  165.420   13.389  186.891   18.871  143.656   18.999   13.538   0.6970   11.832   0.8029 1.706152 1.063231 
1 1 1  -19   32   15 o   5.1668   0.8811   29.592   10.005   45.400   13.836   12.263   14.486   6.5855   1.0505   3.7482   1.4148 2.837226 1.762130 
1 1 1  -19   32   16 o   8.0355   0.6614   66.471   10.497   63.242   13.669   71.113   16.387   7.8192   0.8741   8.2518   0.9930 -0.4325519 1.322873 
1 1 1  -19   32   17 o   14.358   0.7060  210.084   18.456  231.246   34.674  201.719   21.800   14.719   1.1779   13.998   0.7787 0.7206373 1.412020 
1 1 1  -19   32   18 o   22.062   0.6179  479.863   25.902  594.215   45.944  426.588   31.360   23.791   0.9656   20.333   0.7711 3.457542 1.235729 
1 1 1  -19   32   19 o   5.2797   1.2935   31.589   13.551   0.0000   0.0000   31.589   13.551  ?   ?    5.2797   1.2935      ?      ? 
1 1 1  -19   32   20 o   13.923   0.7496  200.152   20.872   0.0000   0.0000  200.152   20.872  ?   ?    13.923   0.7496      ?      ? 
1 1 1  -19   32   21 o   18.926   0.5964  368.166   21.847  395.130   36.217  352.741   27.393   19.375   0.9346   18.478   0.7412 0.8965149 1.192882 
1 1 1  -19   32   22 o   5.9744   1.0366   39.998   14.505   71.469   21.050   11.548   20.015   8.0232   1.3118   3.9256   1.6054 4.097581 2.073182 
1 1 1  -19   32   23 o   6.3941   1.0007   47.157   12.185   44.418   15.466   51.639   19.783   6.2279   1.2844   6.5603   1.5350 -0.3324037 2.001453 
1 1 1  -19   32   24 o   4.3843   0.9582   20.881   11.582   38.472   14.985  -5.2235   18.254   5.7368   1.3317   3.0317   1.3781 2.705037 1.916404 
1 1 1  -19   32   25 o   8.8444   0.9193   83.475   16.261   83.475   16.261   0.0000   0.0000   8.8444   0.9193  ?   ?       ?      ? 
1 1 1  -19   32   26 o   6.8974   1.0526   57.307   12.790   57.024   14.871   58.114   25.070   7.2242   1.0292   6.5705   1.8365 0.6536713 2.105250 
1 1 1  -19   32   27 o   4.0026   1.0817   17.712   11.819   20.669   13.822   9.6668   22.795   4.1759   1.4021   3.8293   1.6475 0.3465741 2.163397 
1 1 1  -19   33    1 o   9.6047   0.8179   91.962   13.703  108.297   27.954   86.795   15.722   10.026   1.3941   9.1834   0.8560 0.8425550 1.635888 
1 1 1  -19   33    2 o   3.0754   0.9354   0.7111   10.383   6.2039   12.476 -11.6632   18.726   3.1955   1.2816   2.9554   1.3629 0.2400362 1.870856 
1 1 1  -19   33    3 o   5.3348   1.1072   31.622   11.716   31.880   13.650   30.900   22.833   5.3735   1.2871   5.2961   1.8021 0.7740498E-01 2.214494 
1 1 1  -19   33    4 o   5.1880   1.0283   32.993   11.118   38.744   12.777   15.062   22.560   5.9984   1.1058   4.3777   1.7340 1.620634 2.056601 
1 1 1  -19   33    5 o   5.9134   1.0966   37.986   12.362   35.189   14.808   44.416   22.451   5.6323   1.3350   6.1945   1.7402 -0.5622516 2.193295 
1 1 1  -19   33    6 o   4.6862   1.0374   24.122   11.609   33.616   15.193   10.803   17.996   5.4883   1.3843   3.8841   1.5455 1.604195 2.074816 
1 1 1  -19   33    7 o   9.4669   0.6412   92.105   12.106  100.489   17.927   85.075   16.415   9.8600   0.9091   9.0738   0.9045 0.7861948 1.282412 
1 1 1  -19   33    8 o   12.100   0.5692  151.798   13.628  131.496   19.727  170.331   18.848   11.290   0.8736   12.909   0.7300 -1.619261 1.138479 
1 1 1  -19   33    9 f   20.329   0.4980  421.970   20.231  444.530   28.757  399.866   28.465   20.876   0.6888   19.782   0.7195 1.094202 0.9960354 
1 1 1  -19   33   10 o   6.5217   0.7941   45.158   10.102   51.268   14.897   39.957   13.745   6.9901   1.0656   6.0533   1.1777 0.9368300 1.588267 
1 1 1  -19   33   11 o   4.6167   0.9545   23.277   9.4154   28.375   13.965   19.029   12.749   5.0330   1.3566   4.2004   1.3431 0.8325958 1.908965 
1 1 1  -19   33   12 o   7.4596   0.9603   61.229   12.508   61.508   23.620   61.120   14.745   7.2669   1.6614   7.6523   0.9634 -0.3853970 1.920507 
1 1 1  -19   33   13 o   11.315   0.5492  132.208   12.389  143.218   17.459  121.038   17.584   11.806   0.7394   10.824   0.8123 0.9825287 1.098419 
1 1 1  -19   33   14 o   2.5807   0.7895  -2.7564   8.0635 -13.0832   11.962   5.8436   10.916   2.1607   1.0255   3.0008   1.2005 -0.8400655 1.578918 
1 1 1  -19   33   15 o   4.6360   0.8819   24.270   8.3391   25.351   11.132   22.888   12.588   4.7652   1.1754   4.5067   1.3150 0.2584968 1.763769 
1 1 1  -19   33   16 o   3.6408   0.8781   11.801   7.6733   6.4083   9.6030   21.326   12.762   2.9214   1.1391   4.3602   1.3367 -1.438808 1.756229 
1 1 1  -19   33   17 o   13.451   0.5540  187.942   14.821  210.977   21.036  165.235   20.886   14.300   0.7355   12.603   0.8286 1.696823 1.107965 
1 1 1  -19   33   18 o   12.906   0.6243  173.013   15.676  180.699   25.483  168.334   19.883   13.070   0.9749   12.741   0.7803 0.3294859 1.248681 
1 1 1  -19   33   19 o   14.842   0.5945  226.178   17.259  249.831   27.960  211.618   21.937   15.405   0.9075   14.280   0.7681 1.125074 1.188933 
1 1 1  -19   33   20 f   11.444   0.6683  136.325   14.853  150.714   24.534  127.999   18.662   11.845   1.0356   11.044   0.8449 0.8006372 1.336561 
1 1 1  -19   33   21 o   2.8418   0.8831  -0.5353   9.7466 -14.1913   17.908   5.2120   11.618   2.7105   1.2769   2.9730   1.2203 -0.2624741 1.766263 
1 1 1  -19   33   22 o   2.5738   0.8374  -7.1659   9.9320  -4.1888   13.220 -11.0241   15.049   2.6129   1.1818   2.5348   1.1866 0.7810950E-01 1.674748 
1 1 1  -19   33   23 f   10.474   0.8735  136.395   15.254  162.480   18.938   88.205   25.741   12.452   0.7604   8.4953   1.5729 3.956832 1.747083 
1 1 1  -19   33   24 o   4.7142   0.8465   17.711   10.440  -7.1575   13.418   55.863   16.620   2.4876   1.1494   6.9408   1.2429 -4.453275 1.692909 
1 1 1  -19   34    1 o   10.052   0.8001  103.307   14.347  118.252   28.052   98.013   16.695   10.390   1.3499   9.7142   0.8593 0.6760597 1.600206 
1 1 1  -19   34    2 o   17.023   0.6149  296.230   20.424  279.730   25.876  323.492   33.261   16.464   0.7859   17.583   0.9459 -1.119097 1.229720 
1 1 1  -19   34    3 o   11.389   0.7143  134.785   15.820  129.185   19.991  144.168   25.879   11.136   0.8975   11.641   1.1116 -0.5045595 1.428685 
1 1 1  -19   34    4 o   4.1656   1.0399   17.227   12.113   27.817   14.973  -2.8317   20.606   4.9431   1.4319   3.3882   1.5083 1.554892 2.079718 
1 1 1  -19   34    5 f   7.4101   0.9123   60.774   12.926   62.454   16.866   58.383   20.122   7.6638   1.1004   7.1564   1.4554 0.5073886 1.824566 
1 1 1  -19   34    6 o   9.5116   0.6326   92.753   11.812  120.929   17.867   70.877   15.743   10.802   0.8270   8.2210   0.9575 2.581245 1.265188 
1 1 1  -19   34    7 o   8.1299   0.7083   71.504   11.146   59.430   17.034   80.546   14.740   7.4503   1.1432   8.8095   0.8366 -1.359284 1.416563 
1 1 1  -19   34    8 o   12.416   0.6788  152.201   15.547  188.256   29.241  137.991   18.358   13.284   1.1006   11.548   0.7949 1.736788 1.357586 
1 1 1  -19   34    9 o   17.047   0.6753  312.925   20.806  286.218   37.658  324.660   24.962   16.319   1.1538   17.774   0.7022 -1.454811 1.350667 
1 1 1  -19   34   10 o   9.9518   0.8061  108.736   14.484   99.927   26.188  112.618   17.384   9.4959   1.3789   10.408   0.8352 -0.9117537 1.612103 
1 1 1  -19   34   11 o   18.078   0.4924  336.641   17.755  362.105   24.992  310.693   25.228   18.792   0.6650   17.365   0.7264 1.426619 0.9848137 
1 1 1  -19   34   12 o   4.2114   0.9097   18.985   8.7134   27.612   12.779   11.489   11.912   4.9324   1.2832   3.4904   1.2898 1.441998 1.819382 
1 1 1  -19   34   13 o   10.183   0.5682  107.641   11.571  105.675   16.233  109.672   16.498   10.088   0.8046   10.277   0.8026 -0.1899567 1.136459 
1 1 1  -19   34   14 o   5.4731   0.8686   33.701   9.2711   36.078   13.453   31.551   12.795   5.6624   1.2236   5.2838   1.2332 0.3786931 1.737252 
1 1 1  -19   34   15 o   10.546   0.5368  115.321   11.212  115.493   14.880  115.096   17.055   10.582   0.7031   10.510   0.8113 0.7123184E-01 1.073597 
1 1 1  -19   34   16 o   8.0745   0.6778   69.247   10.840   81.628   15.619   57.741   15.056   8.8051   0.8869   7.3439   1.0251 1.461218 1.355507 
1 1 1  -19   34   17 o   3.3414   0.9305   8.3964   9.0015   13.289   14.366   5.2339   11.550   3.7083   1.4067   2.9745   1.2183 0.7337365 1.860958 
1 1 1  -19   34   18 o   12.540   0.6221  162.531   15.361  188.938   24.473  145.363   19.733   13.330   0.9180   11.749   0.8397 1.580465 1.244135 
1 1 1  -19   34   19 o   9.6395   0.7077   98.038   13.318  110.050   21.739   90.821   16.850   10.043   1.0823   9.2359   0.9122 0.8072052 1.415448 
1 1 1  -19   34   20 o   6.6024   0.9837   55.663   12.446   36.028   20.342   67.413   15.736   5.3106   1.6963   7.8941   0.9967 -2.583503 1.967474 
1 1 1  -19   34   21 o   4.5740   1.1418   24.629   13.191   33.992   19.768   17.114   17.710   5.1348   1.6751   4.0132   1.5519 1.121549 2.283537 
1 1 1  -19   34   22 o   7.0615   0.9368   63.282   12.372   82.547   16.340   37.396   18.940   8.7408   0.9347   5.3823   1.6239 3.358467 1.873697 
1 1 1  -19   35    1 o   5.5082   0.9839   35.147   11.114   45.586   15.832   25.006   15.605   6.3488   1.2908   4.6676   1.4852 1.681250 1.967761 
1 1 1  -19   35    2 f   7.3549   1.0057   67.829   13.342   80.118   16.448   44.194   22.811   8.7194   0.9432   5.9904   1.7765 2.729076 2.011329 
1 1 1  -19   35    3 o   8.8413   0.8487   86.599   14.403   92.380   18.460   77.603   23.028   9.3400   0.9882   8.3426   1.3801 0.9974451 1.697442 
1 1 1  -19   35    4 o   6.0850   1.0270   43.113   12.247   43.229   16.238   42.959   18.651   6.1442   1.3576   6.0259   1.5414 0.1183820 2.053984 
1 1 1  -19   35    5 o   5.9418   1.0267   40.602   11.920   38.044   15.389   44.438   18.846   5.7540   1.3590   6.1296   1.5394 -0.3756204 2.053445 
1 1 1  -19   35    6 o   10.033   0.6049  105.095   12.055  105.768   18.141  104.562   16.133   10.037   0.9037   10.029   0.8043 0.7619858E-02 1.209817 
1 1 1  -19   35    7 o   6.8463   0.7901   51.716   10.331   46.897   15.758   55.349   13.682   6.4500   1.2667   7.2426   0.9446 -0.7925768 1.580124 
1 1 1  -19   35    8 o   3.2584   0.9067   8.0970   8.7916   3.8443   13.428   11.287   11.631   3.0705   1.2903   3.4463   1.2743 -0.3757436 1.813475 
1 1 1  -19   35    9 o   10.214   0.5808  108.532   11.838  118.935   17.199   99.168   16.318   10.686   0.8048   9.7416   0.8376 0.9444628 1.161514 
1 1 1  -19   35   10 o   7.5831   0.6880   61.024   10.386   68.944   14.970   53.673   14.422   8.0777   0.9266   7.0884   1.0173 0.9893789 1.376066 
1 1 1  -19   35   11 o   10.223   0.5734  109.561   11.679  114.996   16.114  103.547   16.949   10.515   0.7663   9.9318   0.8533 0.5830088 1.146863 
1 1 1  -19   35   12 o   6.7703   0.7724   50.664   9.9586   37.893   13.892   64.164   14.283   5.7598   1.2425   7.7807   0.9179 -2.020889 1.544724 
1 1 1  -19   35   13 o   7.4262   0.6748   58.860   10.019   60.572   14.172   57.150   14.165   7.5413   0.9397   7.3111   0.9687 0.2301569 1.349592 
1 1 1  -19   35   14 f   14.600   0.4911  219.439   14.286  203.750   19.204  238.883   21.378   14.027   0.6845   15.173   0.7045 -1.145884 0.9822787 
1 1 1  -19   35   15 o   4.8126   0.8918   26.954   8.6912   27.823   12.171   26.050   12.415   4.9002   1.2407   4.7250   1.2814 0.1752281 1.783619 
1 1 1  -19   35   16 o   4.1002   0.9213   17.816   9.0499   29.401   13.519   8.4097   12.182   4.9841   1.3311   3.2163   1.2742 1.767793 1.842646 
1 1 1  -19   35   17 o   3.2651   0.8608   8.3686   8.8446  -9.3934   14.769   18.301   11.044   2.5468   1.1867   3.9833   1.2472 -1.436455 1.721584 
1 1 1  -19   35   18 o   8.0898   0.8552   78.078   12.377   62.161   20.390   87.365   15.575   7.1312   1.4782   9.0485   0.8607 -1.917326 1.710499 
1 1 1  -19   36    1 o   9.3904   0.8048   97.035   14.525   97.814   18.312   95.714   23.851   9.5639   0.9573   9.2169   1.2939 0.3470707 1.609529 
1 1 1  -19   36    2 o   6.0558   1.0187   47.287   12.396   56.211   15.169   29.345   21.507   7.2022   1.0531   4.9094   1.7441 2.292819 2.037377 
1 1 1  -19   36    3 o   3.6013   0.9746   9.3583   10.994   22.008   14.888  -5.8139   16.305   4.3581   1.4553   2.8445   1.2967 1.513602 1.949141 
1 1 1  -19   36    4 o   4.2953   1.0644   20.542   11.232   17.174   14.846   25.050   17.177   3.9889   1.4452   4.6018   1.5630 -0.6128604 2.128766 
1 1 1  -19   36    5 o   12.681   0.5435  168.262   13.712  165.264   20.341  170.759   18.563   12.547   0.8106   12.816   0.7242 -0.2682600 1.086993 
1 1 1  -19   36    6 o   7.9327   0.6854   66.041   10.758   80.448   16.564   55.529   14.148   8.6736   0.9549   7.1919   0.9836 1.481698 1.370879 
1 1 1  -19   36    7 o   9.5209   0.6302   94.932   11.612  130.965   17.457   66.340   15.551   11.186   0.7803   7.8556   0.9898 3.330595 1.260361 
1 1 1  -19   36    8 o   3.8426   0.8954   13.864   8.6635   27.353   13.285   3.8836   11.428   4.8216   1.3330   2.8637   1.1960 1.957914 1.790900 
1 1 1  -19   36    9 o   2.9681   0.8627   5.0404   8.2000   7.3437   12.290   3.1920   11.009   3.1571   1.2700   2.7791   1.1681 0.3780189 1.725483 
1 1 1  -19   36   10 o   7.5548   0.6591   60.939   9.9437   63.081   14.550   59.062   13.621   7.6705   0.9485   7.4392   0.9155 0.2312789 1.318204 
1 1 1  -19   36   11 o   3.4301   0.8948   11.613   8.3055   6.9727   12.257   15.553   11.294   3.1194   1.2635   3.7409   1.2674 -0.6215069 1.789647 
1 1 1  -19   36   12 o   2.7149   0.8136   2.3973   7.7371  -0.6929   11.170   5.2470   10.727   2.5544   1.1251   2.8753   1.1755 -0.3209035 1.627142 
1 1 1  -19   36   13 f   4.5904   0.8989   25.013   8.5289   25.929   11.508   23.896   12.704   4.7050   1.2146   4.4759   1.3254 0.2291451 1.797752 
1 1 1  -19   36   14 o   6.1194   0.9687   44.791   10.149   45.058   11.536   43.878   21.342   6.4817   0.8899   5.7570   1.7209 0.7246990 1.937341 
1 1 1  -19   37    1 o   4.2891   1.0833   21.802   12.532   29.823   16.054   9.2898   20.052   4.8927   1.4991   3.6855   1.5642 1.207241 2.166573 
1 1 1  -19   37    2 o   5.8031   1.0326   41.198   12.016   34.838   16.342   48.683   17.729   5.2896   1.4843   6.3166   1.4359 -1.026975 2.065145 
1 1 1  -19   37    3 o   5.1575   1.0578   33.636   11.763   38.974   15.829   27.052   17.578   5.6556   1.4055   4.6593   1.5812 0.9963851 2.115556 
1 1 1  -19   37    4 o   4.2171   1.0344   18.812   11.081   9.0891   14.549   32.247   17.102   3.3779   1.3736   5.0563   1.5469 -1.678421 2.068729 
1 1 1  -19   37    5 o   4.7177   0.9548   27.401   9.8554   18.699   14.793   34.346   13.215   4.0345   1.4451   5.4009   1.2484 -1.366399 1.909659 
1 1 1  -19   37    6 f   4.1167   0.9779   19.331   9.5358   25.147   14.470   14.866   12.678   4.5426   1.4284   3.6907   1.3358 0.8518727 1.955707 
1 1 1  -19   37    7 o   4.1429   0.9166   19.823   9.2492   8.4635   13.538   29.765   12.666   3.2765   1.3277   5.0093   1.2642 -1.732775 1.833287 
1 1 1  -18    0    1 o   78.950   1.8830  6262.33  296.945  6262.33  296.945   0.0000   0.0000   78.950   1.8830   78.950   1.8830 -0.000000 0.000000 
1 1 1  -18    0    2 f   20.778   1.0520  435.441   43.460  435.441   43.460   0.0000   0.0000   20.778   1.0520   20.778   1.0520 -0.000000 0.000000 
1 1 1  -18    0    3 o   38.384   1.1807  1479.24   90.449  1479.24   90.449   0.0000   0.0000   38.384   1.1807   38.384   1.1807 -0.000000 0.000000 
1 1 1  -18    0    4 o   24.748   1.0397  616.256   51.257  616.256   51.257   0.0000   0.0000   24.748   1.0397   24.748   1.0397 -0.000000 0.000000 
1 1 1  -18    0    5 f   3.8543   2.0426   21.457   21.158   21.457   21.158   0.0000   0.0000   3.8543   2.0426   3.8543   2.0426 -0.000000 0.000000 
1 1 1  -18    0    6 o   68.166   1.6591  4665.79  225.892  4665.79  225.892   0.0000   0.0000   68.166   1.6591   68.166   1.6591 -0.000000 0.000000 
1 1 1  -18    0    7 o   10.581   1.2582  116.779   25.634  116.779   25.634   0.0000   0.0000   10.581   1.2582   10.581   1.2582 -0.000000 0.000000 
1 1 1  -18    0    8 o   40.688   1.1793  1661.71   95.787  1661.71   95.787   0.0000   0.0000   40.688   1.1793   40.688   1.1793 -0.000000 0.000000 
1 1 1  -18    0    9 o   2.7655   1.7325   4.0782   19.816   4.0782   19.816   0.0000   0.0000   2.7655   1.7325   2.7655   1.7325 -0.000000 0.000000 
1 1 1  -18    0   10 f   90.986   2.0992  8323.12  381.532  8323.12  381.532   0.0000   0.0000   90.986   2.0992   90.986   2.0992 -0.000000 0.000000 
1 1 1  -18    0   11 o   73.732   1.7540  5460.02  258.319  5460.02  258.319   0.0000   0.0000   73.732   1.7540   73.732   1.7540 -0.000000 0.000000 
1 1 1  -18    0   12 o   68.121   1.6434  4659.74  223.598  4659.74  223.598   0.0000   0.0000   68.121   1.6434   68.121   1.6434 -0.000000 0.000000 
1 1 1  -18    0   13 o   30.776   0.7182  953.470   43.982  908.481   63.503  994.949   60.976   30.069   1.0589   31.483   0.9705 -0.000000 0.000000 
1 1 1  -18    0   14 o   62.381   1.0723  3906.93  133.583  4000.64  190.432  3816.15  187.435   63.120   1.5104   61.643   1.5224 -0.000000 0.000000 
1 1 1  -18    0   15 o   11.215   0.8086  132.783   17.107  109.397   25.385  152.240   23.154   10.210   1.3007   12.221   0.9610 -0.000000 0.000000 
1 1 1  -18    0   16 o   58.105   1.0122  3389.40  117.456  3453.49  167.644  3327.61  164.612   58.645   1.4312   57.565   1.4318 -0.000000 0.000000 
1 1 1  -18    0   17 o   29.842   0.6967  896.898   41.356  853.909   59.862  936.148   57.200   29.148   1.0298   30.537   0.9386 -0.000000 0.000000 
1 1 1  -18    0   18 o   3.5116   1.2911   17.597   12.384   10.155   18.640   23.477   16.569   3.0220   1.7881   4.0012   1.8629 -0.000000 0.000000 
1 1 1  -18    0   19 o   3.6456   1.3225   18.738   12.687   25.776   18.231   12.129   17.666   4.1903   1.9540   3.1010   1.7826 -0.000000 0.000000 
1 1 1  -18    0   20 f   79.059   1.2968  6296.30  204.792  6378.25  291.083  6215.97  288.178   79.570   1.8313   78.548   1.8367 -0.000000 0.000000 
1 1 1  -18    0   21 o   29.911   0.6847  899.465   40.819  890.907   58.978  907.333   56.551   29.770   0.9931   30.052   0.9430 -0.000000 0.000000 
1 1 1  -18    0   22 o   2.7276   1.1363   4.8634   11.528   16.636   16.472  -6.4390   16.139   3.3893   1.8006   2.0658   1.3866 -0.000000 0.000000 
1 1 1  -18    0   23 o   59.168   1.0212  3524.12  120.674  3574.34  171.665  3475.06  169.669   59.586   1.4424   58.751   1.4460 -0.000000 0.000000 
1 1 1  -18    0   24 o   12.078   0.6874  149.170   16.304  135.490   22.867  163.315   23.253   11.492   1.0130   12.664   0.9296 -0.000000 0.000000 
1 1 1  -18    0   25 o   35.846   0.7425  1294.60   53.035  1225.80   75.691  1360.95   74.333   34.899   1.0868   36.793   1.0119 -0.000000 0.000000 
1 1 1  -18    0   26 o   37.341   0.7571  1404.78   56.361  1330.73   80.108  1477.36   79.311   36.356   1.1040   38.326   1.0364 -0.000000 0.000000 
1 1 1  -18    0   27 o   40.860   0.7940  1680.25   64.770  1676.08   92.080  1684.33   91.125   40.808   1.1302   40.912   1.1156 -0.000000 0.000000 
1 1 1  -18    0   28 o   10.318   0.7688  110.169   15.422  104.916   21.224  116.043   22.447   10.050   1.0883   10.587   1.0863 -0.000000 0.000000 
1 1 1  -18    0   29 o   38.805   0.7746  1517.56   59.961  1589.42   84.970  1446.28   84.625   39.729   1.0711   37.882   1.1192 -0.000000 0.000000 
1 1 1  -18    0   30 o   1.9771   0.9406 -11.6927   10.809 -24.1585   14.582   3.5129   16.105   1.4602   1.0480   2.4940   1.5622 -0.000000 0.000000 
1 1 1  -18    0   31 o   32.107   0.7100  1038.54   45.490  1026.43   64.056  1050.86   64.614   31.917   1.0057   32.297   1.0025 -0.000000 0.000000 
1 1 1  -18    0   32 o   30.021   0.6948  908.435   41.614  899.306   58.450  917.820   59.261   29.868   0.9809   30.174   0.9844 -0.000000 0.000000 
1 1 1  -18    0   33 o   11.699   0.7357  140.797   16.842  140.107   22.893  141.610   24.867   11.681   0.9966   11.717   1.0824 -0.000000 0.000000 
1 1 1  -18    0   34 o   17.015   0.6621  294.821   22.259  311.784   30.621  275.814   32.413   17.555   0.8771   16.475   0.9920 -0.000000 0.000000 
1 1 1  -18    0   35 o   11.200   0.7654  129.105   16.722  122.351   22.553  137.354   24.922   10.876   1.0600   11.525   1.1045 -0.000000 0.000000 
1 1 1  -18    0   36 o   25.187   0.6746  641.115   33.831  650.634   46.916  630.804   48.829   25.390   0.9267   24.985   0.9806 -0.000000 0.000000 
1 1 1  -18    0   37 o   1.8706   1.3104 -18.8341   18.425   0.0000   0.0000 -18.8341   18.425   1.8706   1.3104   1.8706   1.3104 -0.000000 0.000000 
1 1 1  -18    0   38 o   11.731   1.1700  143.029   26.824   0.0000   0.0000  143.029   26.824   11.731   1.1700   11.731   1.1700 -0.000000 0.000000 
1 1 1  -18    0   39 o   21.389   0.9839  463.924   41.888   0.0000   0.0000  463.924   41.888   21.389   0.9839   21.389   0.9839 -0.000000 0.000000 
1 1 1  -18    0   40 o   14.296   0.9944  209.096   28.116  209.096   28.116   0.0000   0.0000   14.296   0.9944   14.296   0.9944 -0.000000 0.000000 
1 1 1  -18    0   41 o   13.440   1.0189  185.651   27.025  185.651   27.025   0.0000   0.0000   13.440   1.0189   13.440   1.0189 -0.000000 0.000000 
1 1 1  -18    0   42 o   7.0584   1.5933   57.981   19.622   57.981   19.622   0.0000   0.0000   7.0584   1.5933   7.0584   1.5933 -0.000000 0.000000 
1 1 1  -18    0   43 o   8.2793   1.1029   76.388   16.261   67.977   21.657   87.258   24.619   7.6984   1.5939   8.8601   1.5248 -0.000000 0.000000 
1 1 1  -18    0   44 o   12.750   0.7617  166.900   18.982  150.157   25.198  188.866   28.862   12.009   1.0686   13.491   1.0858 -0.000000 0.000000 
1 1 1  -18    0   45 o   12.711   0.7846  169.593   19.375  175.925   25.952  161.620   29.121   13.032   1.0096   12.390   1.2012 -0.000000 0.000000 
1 1 1  -18    0   46 o   5.9804   1.3869   48.958   14.909   53.799   19.762   42.562   22.713   6.6111   1.7298   5.3497   2.1684 -0.000000 0.000000 
1 1 1  -18    0   47 o   10.082   0.8815  110.046   16.762  109.687   21.992  110.544   25.892   10.135   1.1199   10.030   1.3615 -0.000000 0.000000 
1 1 1  -18    0   48 o   6.0405   1.2066   54.337   15.014   78.595   19.792   21.458   23.043   8.4316   1.2557   3.6493   2.0609 -0.000000 0.000000 
1 1 1  -18    0   49 o   2.5510   1.1282   5.2219   12.298   11.191   15.505  -4.9018   20.193   2.8014   1.6434   2.3007   1.5462 -0.000000 0.000000 
1 1 1  -18    0   50 o   3.1698   1.1630   9.2111   13.332   31.377   17.357 -22.6857   20.821   4.4595   1.9068   1.8801   1.3320 -0.000000 0.000000 
1 1 1  -18    1    1 o   24.769   0.7436  614.797   36.823  634.767   52.104  594.868   52.049   25.172   1.0350   24.366   1.0680 0.8053703 1.487230 
1 1 1  -18    1    2 o   49.243   0.9481  2432.36   93.366  2391.43  132.029  2473.30  132.050   48.827   1.3520   49.659   1.3296 -0.8312721 1.896233 
1 1 1  -18    1    3 o   62.787   1.1138  3958.91  139.852  4015.78  197.694  3901.93  197.868   63.241   1.5630   62.334   1.5872 0.9068832 2.227585 
1 1 1  -18    1    4 o   54.719   1.0079  3004.95  110.248  2886.29  155.489  3124.92  156.344   53.629   1.4497   55.809   1.4007 -2.179470 2.015810 
1 1 1  -18    1    5 o   32.180   0.7665  1038.56   49.279  1090.47   69.508  986.102   69.875   32.991   1.0534   31.369   1.1137 1.621904 1.533017 
1 1 1  -18    1    6 o   13.326   0.7721  177.949   20.579  175.439   28.997  180.495   29.210   13.232   1.0957   13.421   1.0882 -0.1894751 1.544293 
1 1 1  -18    1    7 o   63.614   1.1104  4064.32  141.262  4131.04  199.731  3997.55  199.819   64.138   1.5570   63.089   1.5836 1.049408 2.220863 
1 1 1  -18    1    8 o   43.896   0.8669  1931.98   76.110  1913.77  107.559  1950.24  107.711   43.689   1.2310   44.104   1.2211 -0.4152298 1.733897 
1 1 1  -18    1    9 o   20.596   0.7001  425.120   28.807  448.238   40.825  402.196   40.654   21.154   0.9649   20.037   1.0145 1.117598 1.400106 
1 1 1  -18    1   10 o   38.106   0.8033  1456.14   61.154  1373.30   86.320  1539.62   86.651   37.015   1.1660   39.197   1.1053 -2.181965 1.606668 
1 1 1  -18    1   11 o   37.515   0.7928  1410.65   59.464  1366.18   83.989  1455.35   84.202   36.921   1.1374   38.109   1.1048 -1.188297 1.585636 
1 1 1  -18    1   12 o   67.775   1.1565  4615.72  156.760  4564.21  221.510  4667.40  221.875   67.395   1.6434   68.155   1.6277 -0.7606888 2.313038 
1 1 1  -18    1   13 o   43.571   0.7331  1903.65   59.974  1899.08  104.681  1905.88   73.174   43.516   1.2028   43.626   0.8387 -0.1100006 1.466297 
1 1 1  -18    1   14 o   70.398   0.8337  4970.75  117.376  5007.21  165.969  4934.27  166.021   70.657   1.1745   70.139   1.1835 0.5181427 1.667349 
1 1 1  -18    1   15 o   30.699   0.4971  943.619   30.514  965.572   43.116  921.587   43.193   31.057   0.6941   30.341   0.7118 0.7164497 0.9942132 
1 1 1  -18    1   16 o   8.0271   0.6343   64.616   10.108   54.748   14.063   75.163   14.539   7.3915   0.9513   8.6626   0.8392 -1.271147 1.268538 
1 1 1  -18    1   17 o   37.127   0.5364  1380.52   39.827  1356.02   56.366  1404.95   56.280   36.797   0.7659   37.456   0.7513 -0.6591568 1.072861 
1 1 1  -18    1   18 o  133.089   1.4779 17912.08  393.374 17805.56  556.272 18018.64  556.359  132.689   2.0961  133.490   2.0839 -0.8003082 2.955751 
1 1 1  -18    1   19 f   37.969   0.5397  1444.11   40.979  1413.93   57.910  1474.38   57.996   37.571   0.7707   38.367   0.7558 -0.7959518 1.079436 
1 1 1  -18    1   20 o   63.562   0.7633  4056.73   97.023  4005.23  137.164  4108.30  137.259   63.156   1.0859   63.967   1.0729 -0.8106003 1.526527 
1 1 1  -18    1   21 o   44.637   0.5897  1998.08   52.641  2029.74   74.396  1966.34   74.496   44.992   0.8268   44.282   0.8412 0.7103348 1.179441 
1 1 1  -18    1   22 o   21.007   0.4442  442.210   18.656  454.699   26.286  429.533   26.482   21.306   0.6168   20.707   0.6394 0.5992489 0.8884683 
1 1 1  -18    1   23 o   34.347   0.5090  1182.67   34.963  1192.33   49.505  1173.06   49.387   34.488   0.7177   34.207   0.7219 0.2803879 1.017954 
1 1 1  -18    1   24 o   33.351   0.5023  1115.43   33.502  1123.68   47.397  1107.19   47.360   33.475   0.7079   33.228   0.7127 0.2470665 1.004521 
1 1 1  -18    1   25 o   7.1428   0.7208   55.073   9.2428   79.396   13.035   30.481   13.107   8.8959   0.7327   5.3897   1.2416 3.506253 1.441614 
1 1 1  -18    1   26 f   24.923   0.4551  622.879   22.685  625.971   32.050  619.776   32.113   24.985   0.6414   24.861   0.6459 0.1244297 0.9102218 
1 1 1  -18    1   27 o   10.617   0.5029  113.107   10.678  114.482   15.072  111.722   15.129   10.682   0.7055   10.552   0.7169 0.1301050 1.005802 
1 1 1  -18    1   28 o   24.271   0.4526  591.037   21.959  612.264   31.037  569.763   31.072   24.708   0.6281   23.833   0.6519 0.8756580 0.9052060 
1 1 1  -18    1   29 f   20.819   0.4444  434.881   18.503  441.495   26.153  428.253   26.183   20.978   0.6234   20.659   0.6337 0.3181095 0.8888819 
1 1 1  -18    1   30 o   20.692   0.4487  429.500   18.570  429.649   26.338  429.352   26.186   20.696   0.6363   20.689   0.6329 0.6805420E-02 0.8974541 
1 1 1  -18    1   31 o   19.303   0.4496  374.043   17.353  363.368   24.496  384.795   24.585   19.026   0.6438   19.581   0.6278 -0.5547638 0.8992032 
1 1 1  -18    1   32 o   38.880   0.5505  1520.96   42.808  1509.36   60.480  1532.60   60.598   38.731   0.7808   39.029   0.7763 -0.2984428 1.101042 
1 1 1  -18    1   33 o   15.847   0.4631  252.284   14.677  248.333   20.734  256.254   20.780   15.722   0.6594   15.971   0.6505 -0.2497673 0.9262956 
1 1 1  -18    1   34 o   12.403   0.4997  154.755   12.382  145.532   17.441  164.125   17.580   12.029   0.7250   12.778   0.6879 -0.7490110 0.9994368 
1 1 1  -18    1   35 o   13.083   0.4969  172.695   12.927  150.964   18.228  194.683   18.336   12.248   0.7442   13.918   0.6587 -1.670445 0.9938156 
1 1 1  -18    1   36 o   12.379   0.6423  154.406   14.739  155.885   26.404  153.737   17.764   12.398   1.0648   12.359   0.7186 0.3885651E-01 1.284638 
1 1 1  -18    1   37 o   9.1582   0.9911   89.794   16.740   54.714   23.326  127.043   24.037   7.1307   1.6657   11.186   1.0744 -4.055026 1.982160 
1 1 1  -18    1   38 o   7.6588   1.0809   62.767   16.184   41.928   22.673   84.413   23.108   6.2395   1.7474   9.0780   1.2727 -2.838467 2.161753 
1 1 1  -18    1   39 o   19.616   0.9838  390.771   38.596  390.771   38.596   0.0000   0.0000   19.616   0.9838  ?   ?       ?      ? 
1 1 1  -18    1   40 o   13.148   0.7018  175.969   18.441  177.077   25.650  174.782   26.533   13.196   0.9719   13.100   1.0127 0.9515190E-01 1.403614 
1 1 1  -18    1   41 o   5.4409   1.0756   31.459   12.864   17.372   18.202   45.518   18.183   4.3939   1.5990   6.4880   1.4390 -2.094074 2.151140 
1 1 1  -18    1   42 o   20.391   0.6513  424.508   26.560  421.320   37.595  427.685   37.528   20.313   0.9254   20.469   0.9167 -0.1568222 1.302578 
1 1 1  -18    1   43 f   17.668   0.4830  316.259   17.067  319.650   24.128  312.865   24.144   17.764   0.6791   17.572   0.6870 0.1921730 0.9660120 
1 1 1  -18    1   44 o   4.9908   0.9911   27.291   10.301   26.641   14.778   27.906   14.366   4.9362   1.4204   5.0453   1.3827 -0.1090136 1.982242 
1 1 1  -18    1   45 o   9.5678   0.6227   94.425   11.852  105.356   16.755   83.477   16.768   10.140   0.8262   8.9960   0.9320 1.143568 1.245469 
1 1 1  -18    1   46 f   16.078   0.4987  263.766   16.007  286.075   22.957  242.660   22.330   16.748   0.6854   15.407   0.7247 1.340820 0.9974198 
1 1 1  -18    1   47 o   8.9268   0.6455   83.681   11.434   94.779   16.126   72.457   16.216   9.5530   0.8440   8.3005   0.9768 1.252498 1.290946 
1 1 1  -18    1   48 o   3.0793   0.8984   4.7420   9.0358   7.4732   12.522   1.7745   13.052   3.2311   1.2881   2.9274   1.2527 0.3036630 1.796767 
1 1 1  -18    1   49 o   6.0780   0.8650   41.980   10.304   28.913   14.382   55.766   14.772   4.9549   1.3931   7.2010   1.0257 -2.246088 1.729942 
1 1 1  -18    1   50 o   9.8979   0.5977  103.718   11.825  104.670   17.034  102.833   16.428   9.9337   0.8574   9.8621   0.8329 0.7167721E-01 1.195314 
1 1 1  -18    2    1 o   68.942   1.1966  4777.11  164.956  4894.85  233.107  4659.02  233.460   69.797   1.6699   68.086   1.7144 1.710838 2.393294 
1 1 1  -18    2    2 o   26.490   0.7426  703.143   39.308  663.519   55.261  743.726   55.926   25.734   1.0737   27.247   1.0263 -1.513292 1.485289 
1 1 1  -18    2    3 o   23.231   0.7341  540.836   34.095  555.526   48.096  525.995   48.341   23.549   1.0212   22.913   1.0549 0.6358242 1.468203 
1 1 1  -18    2    4 o   32.184   0.7736  1038.06   49.786  1050.37   70.039  1025.48   70.783   32.377   1.0816   31.990   1.1063 0.3873787 1.547204 
1 1 1  -18    2    5 o   37.188   0.8111  1387.45   60.257  1451.28   84.802  1322.36   85.637   38.055   1.1142   36.321   1.1789 1.734169 1.622101 
1 1 1  -18    2    6 o   47.638   0.9144  2275.91   87.117  2270.73  122.774  2281.17  123.636   47.584   1.2901   47.692   1.2962 -0.1085548 1.828767 
1 1 1  -18    2    7 o   53.731   0.9879  2897.42  106.121  3001.32  150.335  2794.24  149.821   54.694   1.3743   52.768   1.4196 1.926441 1.975876 
1 1 1  -18    2    8 o   25.804   0.7247  667.002   37.373  668.685   53.948  665.448   51.823   25.834   1.0441   25.773   1.0053 0.6081963E-01 1.449448 
1 1 1  -18    2    9 o   55.209   0.9995  3058.74  110.360  3076.51  155.846  3040.88  156.300   55.371   1.4073   55.047   1.4197 0.3232574 1.998995 
1 1 1  -18    2   10 o   33.268   0.7603  1110.59   50.492  1186.39   71.261  1034.15   71.554   34.412   1.0354   32.124   1.1137 2.288345 1.520660 
1 1 1  -18    2   11 o   46.217   0.8860  2141.77   81.895  2117.34  115.527  2166.45  116.110   45.951   1.2571   46.482   1.2490 -0.5306168 1.772043 
1 1 1  -18    2   12 o   98.663   1.3563  9718.45  253.046 10052.49  439.090  9552.34  309.635   99.817   2.1995   97.509   1.5877 2.307777 2.712662 
1 1 1  -18    2   13 o   5.6360   1.0559   28.394   11.578   48.371   21.172   19.870   13.829   6.8023   1.5855   4.4696   1.3950 2.332723 2.111856 
1 1 1  -18    2   14 o   18.371   0.6001  349.726   20.292  307.023   35.477  370.489   24.738   17.503   1.0135   19.240   0.6429 -1.736830 1.200181 
1 1 1  -18    2   15 o   44.736   0.5979  2004.97   53.475  2065.02   75.583  1944.79   75.668   45.408   0.8323   44.064   0.8586 1.343899 1.195781 
1 1 1  -18    2   16 o   83.196   0.9589  6952.54  159.506  6758.22  225.443  7147.32  225.708   82.027   1.3742   84.365   1.3377 -2.337997 1.917764 
1 1 1  -18    2   17 o   42.987   0.5811  1851.05   49.959  1840.90   70.540  1861.27   70.767   42.869   0.8227   43.106   0.8209 -0.2366600 1.162194 
1 1 1  -18    2   18 o  104.479   1.1763 10993.97  245.780 10884.90  347.463 11103.19  347.707  103.957   1.6712  105.001   1.6557 -1.044128 2.352518 
1 1 1  -18    2   19 o   64.417   0.7720  4164.19   99.432  4058.98  140.475  4269.83  140.762   63.599   1.1044   65.235   1.0789 -1.636223 1.543914 
1 1 1  -18    2   20 o   22.148   0.4507  491.307   19.962  498.334   28.166  484.215   28.297   22.307   0.6313   21.988   0.6434 0.3188972 0.9014257 
1 1 1  -18    2   21 o   23.644   0.4491  559.894   21.238  554.381   29.859  565.539   30.214   23.527   0.6346   23.762   0.6358 -0.2355194 0.8982630 
1 1 1  -18    2   22 o   29.400   0.4779  866.040   28.103  860.670   39.573  871.504   39.916   29.308   0.6751   29.492   0.6767 -0.1837368 0.9558918 
1 1 1  -18    2   23 o   23.054   0.4459  532.510   20.555  520.056   28.962  545.150   29.177   22.782   0.6356   23.326   0.6254 -0.5439205 0.8917164 
1 1 1  -18    2   24 o   11.922   0.4795  142.500   11.425  149.647   16.257  135.526   16.059   12.218   0.6653   11.626   0.6907 0.5918427 0.9589773 
1 1 1  -18    2   25 o   5.4308   0.8143   30.854   8.5720   29.123   12.095   32.601   12.150   5.2719   1.1769   5.5897   1.1258 -0.3177934 1.628676 
1 1 1  -18    2   26 o   14.449   0.4533  209.333   13.095  200.956   18.411  217.910   18.629   14.156   0.6503   14.742   0.6318 -0.5862226 0.9066777 
1 1 1  -18    2   27 o   26.143   0.4607  685.366   24.089  684.291   33.984  686.452   34.152   26.123   0.6505   26.164   0.6527 -0.4098511E-01 0.9214441 
1 1 1  -18    2   28 o   23.525   0.4507  555.249   21.202  565.003   29.833  545.294   30.138   23.735   0.6285   23.315   0.6463 0.4195976 0.9014847 
1 1 1  -18    2   29 o   20.151   0.4446  407.505   17.913  416.612   25.292  398.341   25.373   20.378   0.6206   19.924   0.6367 0.4535503 0.8891202 
1 1 1  -18    2   30 o   23.862   0.4556  571.212   21.743  565.880   30.693  576.583   30.805   23.750   0.6462   23.974   0.6425 -0.2239933 0.9112095 
1 1 1  -18    2   31 o   39.521   0.5541  1571.00   43.795  1555.69   61.886  1586.35   61.985   39.327   0.7868   39.715   0.7804 -0.3875160 1.108171 
1 1 1  -18    2   32 o   17.558   0.4508  309.600   15.828  306.189   22.459  312.966   22.309   17.461   0.6431   17.655   0.6318 -0.1934986 0.9015321 
1 1 1  -18    2   33 o   25.641   0.4703  660.685   24.101  628.158   33.920  693.850   34.251   25.001   0.6784   26.281   0.6516 -1.279827 0.9406593 
1 1 1  -18    2   34 o   16.515   0.4630  274.046   15.294  272.759   21.586  275.343   21.672   16.476   0.6551   16.554   0.6546 -0.7791328E-01 0.9260636 
1 1 1  -18    2   35 o   13.607   0.4876  186.229   13.265  192.182   18.744  180.257   18.774   13.826   0.6778   13.388   0.7012 0.4382954 0.9752432 
1 1 1  -18    2   36 o   23.837   0.5735  563.356   25.797  601.598   45.274  544.970   31.392   24.396   0.9279   23.278   0.6743 1.117594 1.147029 
1 1 1  -18    2   37 o   20.539   0.5706  415.951   22.085  453.888   39.039  398.094   26.784   21.185   0.9214   19.892   0.6732 1.292795 1.141123 
1 1 1  -18    2   38 o   21.706   0.6891  477.811   29.910  464.420   42.007  491.582   42.598   21.395   0.9817   22.016   0.9674 -0.6213264 1.378278 
1 1 1  -18    2   39 f   22.846   0.6744  525.802   30.815  525.802   30.815   0.0000   0.0000   22.846   0.6744  ?   ?       ?      ? 
1 1 1  -18    2   40 o   9.9728   0.8514  100.761   16.981  100.761   16.981   0.0000   0.0000   9.9728   0.8514  ?   ?       ?      ? 
1 1 1  -18    2   41 o   4.7503   1.1237   21.449   12.854   31.787   19.202   13.055   17.302   5.4384   1.6338   4.0621   1.5431 1.376318 2.247325 
1 1 1  -18    2   42 o   12.334   0.6312  150.511   14.937  171.417   25.605  139.727   18.391   12.936   0.9897   11.731   0.7838 1.204847 1.262471 
1 1 1  -18    2   43 o   6.3699   0.9159   40.082   11.324   62.805   18.677   26.873   14.239   7.7675   1.2022   4.9723   1.3821 2.795235 1.831787 
1 1 1  -18    2   44 o   9.0093   0.6585   84.592   11.599   64.710   16.421  104.391   16.386   7.9079   1.0382   10.111   0.8103 -2.202790 1.317039 
1 1 1  -18    2   45 f   9.2584   0.6169   88.093   11.421   85.538   16.068   90.702   16.237   9.1203   0.8809   9.3965   0.8640 -0.2761660 1.233877 
1 1 1  -18    2   46 o   3.7723   0.9656   13.337   9.4169   16.327   13.590   10.575   13.061   4.0071   1.3892   3.5376   1.3415 0.4694808 1.931196 
1 1 1  -18    2   47 o   9.1766   0.6249   88.283   11.392   78.553   16.327   97.515   15.904   8.6549   0.9432   9.6982   0.8199 -1.043353 1.249767 
1 1 1  -18    2   48 o   8.2590   0.6774   72.562   11.004   58.041   15.521   87.240   15.604   7.3763   1.0521   9.1417   0.8535 -1.765366 1.354730 
1 1 1  -18    2   49 o   5.6537   0.9629   34.872   10.755   53.064   17.583   23.998   13.594   6.7705   1.3459   4.5369   1.3773 2.233564 1.925732 
1 1 1  -18    2   50 o   5.9059   1.0953   42.114   12.241   46.150   22.961   40.512   14.469   5.9132   1.7889   5.8987   1.2644 0.1453972E-01 2.190641 
1 1 1  -18    3    1 o   26.384   0.7490  697.471   39.517  686.043   55.833  708.942   55.939   26.167   1.0669   26.600   1.0515 -0.4338570 1.497938 
1 1 1  -18    3    2 o   14.404   0.7801  207.968   22.383  184.110   31.234  233.156   32.093   13.553   1.1523   15.255   1.0519 -1.701687 1.560213 
1 1 1  -18    3    3 o   51.744   0.9761  2687.22  100.975  2768.58  142.477  2605.11  143.125   52.534   1.3560   50.954   1.4045 1.580441 1.952274 
1 1 1  -18    3    4 o   17.629   0.7465  312.662   26.076  261.552   36.572  365.515   37.190   16.155   1.1319   19.103   0.9734 -2.948126 1.492921 
1 1 1  -18    3    5 o   53.576   0.9888  2880.18  105.950  2883.72  149.110  2876.58  150.572   53.610   1.3907   53.542   1.4061 0.6839752E-01 1.977670 
1 1 1  -18    3    6 o   32.902   0.7762  1084.83   51.060  1120.91   72.494  1049.31   71.929   33.446   1.0838   32.358   1.1115 1.087578 1.552373 
1 1 1  -18    3    7 o   49.449   0.9339  2452.73   92.349  2412.91  130.506  2492.67  130.697   49.045   1.3305   49.852   1.3109 -0.8063202 1.867752 
1 1 1  -18    3    8 o   19.867   0.7272  395.339   28.807  396.589   42.471  394.274   39.202   19.895   1.0674   19.839   0.9880 0.5532646E-01 1.454461 
1 1 1  -18    3    9 o   23.362   0.6980  546.840   32.605  553.504   45.785  539.983   46.444   23.507   0.9738   23.217   1.0002 0.2899342 1.395967 
1 1 1  -18    3   10 o   57.530   1.0269  3321.65  118.155  3305.32  166.653  3338.15  167.543   57.388   1.4520   57.672   1.4526 -0.2841835 2.053820 
1 1 1  -18    3   11 o   58.449   0.8849  3410.03   97.583  3473.12  169.540  3378.77  119.331   58.825   1.4411   58.073   1.0274 0.7518730 1.769823 
1 1 1  -18    3   12 o   7.7594   0.8261   58.815   12.192   65.315   21.230   55.616   14.892   8.0683   1.3156   7.4505   0.9994 0.6178765 1.652187 
1 1 1  -18    3   13 o   44.270   0.7530  1990.44   62.239  1890.78  108.398  2039.46   76.019   43.412   1.2485   45.127   0.8423 -1.714661 1.506029 
1 1 1  -18    3   14 o   47.346   0.7829  2280.03   69.163  2155.80  120.427  2341.18   84.486   46.346   1.2992   48.346   0.8738 -1.999924 1.565709 
1 1 1  -18    3   15 o   39.529   0.5554  1564.69   43.904  1552.84   62.001  1576.61   62.180   39.379   0.7872   39.679   0.7835 -0.3005180 1.110703 
1 1 1  -18    3   16 o   29.067   0.4856  846.093   28.198  793.907   39.655  899.467   40.105   28.160   0.7041   29.975   0.6690 -1.815405 0.9712362 
1 1 1  -18    3   17 o   75.615   0.8839  5740.58  133.657  5654.11  188.892  5827.28  189.148   75.042   1.2586   76.187   1.2413 -1.144684 1.767750 
1 1 1  -18    3   18 o   51.866   0.6559  2696.19   68.034  2658.23   96.069  2734.38   96.361   51.500   0.9327   52.233   0.9224 -0.7336922 1.311790 
1 1 1  -18    3   19 o   56.535   0.6976  3205.69   78.880  3188.11  111.381  3223.38  111.728   56.380   0.9878   56.691   0.9854 -0.3114090 1.395250 
1 1 1  -18    3   20 o   34.474   0.5125  1190.72   35.333  1184.71   49.750  1196.84   50.192   34.386   0.7234   34.561   0.7261 -0.1752968 1.024968 
1 1 1  -18    3   21 o   8.6953   0.5734   75.793   9.9706   74.927   13.971   76.693   14.233   8.6447   0.8081   8.7458   0.8137 -0.1011381 1.146805 
1 1 1  -18    3   22 o   28.522   0.4716  814.898   26.899  797.220   37.754  833.124   38.336   28.207   0.6692   28.836   0.6647 -0.6285686 0.9432491 
1 1 1  -18    3   23 o   23.994   0.4508  576.730   21.627  560.659   30.331  593.352   30.847   23.654   0.6411   24.334   0.6338 -0.6804371 0.9015516 
1 1 1  -18    3   24 o   10.976   0.4935  120.811   10.834  119.947   15.351  121.668   15.291   10.937   0.7018   11.015   0.6941 -0.7852650E-01 0.9870698 
1 1 1  -18    3   25 f   20.098   0.4371  404.895   17.571  403.726   24.752  406.083   24.948   20.069   0.6167   20.127   0.6198 -0.5826378E-01 0.8742873 
1 1 1  -18    3   26 o   9.4146   0.5291   88.980   9.9588   92.393   14.129   85.611   14.039   9.5946   0.7363   9.2347   0.7601 0.3599358 1.058275 
1 1 1  -18    3   27 o   33.391   0.5024  1118.63   33.544  1086.08   47.246  1151.72   47.634   32.900   0.7180   33.882   0.7030 -0.9819489 1.004841 
1 1 1  -18    3   28 o   17.610   0.4434  310.940   15.608  296.090   21.876  326.338   22.276   17.181   0.6367   18.039   0.6175 -0.8578854 0.8868986 
1 1 1  -18    3   29 o   10.715   0.5098  115.816   10.863  129.250   15.306  102.181   15.420   11.347   0.6744   10.084   0.7646 1.263426 1.019525 
1 1 1  -18    3   30 o   18.347   0.4465  337.690   16.382  339.929   23.092  335.422   23.243   18.409   0.6272   18.286   0.6356 0.1232090 0.8929070 
1 1 1  -18    3   31 o   32.357   0.5026  1052.12   32.526  1055.62   45.874  1048.59   46.123   32.412   0.7077   32.302   0.7139 0.1096077 1.005249 
1 1 1  -18    3   32 o   22.638   0.4562  514.716   20.651  518.951   29.111  510.425   29.301   22.733   0.6403   22.544   0.6499 0.1889248 0.9123081 
1 1 1  -18    3   33 o   13.668   0.4791  187.796   13.095  191.294   18.457  184.250   18.581   13.797   0.6688   13.539   0.6862 0.2581387 0.9582460 
1 1 1  -18    3   34 o   12.739   0.4990  163.336   12.700  168.091   17.747  158.345   18.182   12.931   0.6862   12.547   0.7246 0.3842316 0.9979652 
1 1 1  -18    3   35 o   12.824   0.6163  163.659   14.836  172.465   26.228  159.516   17.991   13.056   1.0044   12.593   0.7143 0.4635258 1.232537 
1 1 1  -18    3   36 o   11.995   0.6364  140.006   14.510  162.485   25.491  129.231   17.648   12.665   1.0064   11.324   0.7792 1.341093 1.272772 
1 1 1  -18    3   37 o   13.577   0.6330  186.957   16.028  184.550   28.230  188.102   19.470   13.486   1.0466   13.669   0.7122 -0.1824560 1.265975 
1 1 1  -18    3   38 o   8.5236   1.0048   76.368   16.635   83.479   23.141   68.766   23.928   9.0237   1.2823   8.0234   1.5472 1.000278 2.009501 
1 1 1  -18    3   39 o   28.348   0.6981  810.050   39.580  810.050   39.580   0.0000   0.0000   28.348   0.6981  ?   ?       ?      ? 
1 1 1  -18    3   40 o   8.3414   0.9507   70.730   15.860   70.730   15.860   0.0000   0.0000   8.3414   0.9507  ?   ?       ?      ? 
1 1 1  -18    3   41 o   6.1811   1.1063   41.434   14.000   54.813   20.217   29.107   19.406   7.1190   1.4687   5.2431   1.6550 1.875958 2.212675 
1 1 1  -18    3   42 o   13.018   0.6266  169.841   15.679  183.534   26.498  162.464   19.450   13.384   0.9899   12.653   0.7686 0.7312012 1.253281 
1 1 1  -18    3   43 o   13.026   0.6139  170.860   15.503  183.593   25.625  163.508   19.471   13.373   0.9581   12.679   0.7678 0.6937752 1.227805 
1 1 1  -18    3   44 o   20.058   0.4863  408.594   19.504  399.957   27.641  417.159   27.525   19.843   0.6965   20.273   0.6789 -0.4301052 0.9726005 
1 1 1  -18    3   45 o   6.5909   0.8481   48.314   10.600   26.904   14.927   70.090   15.055   4.9360   1.4297   8.2457   0.9129 -3.309688 1.696262 
1 1 1  -18    3   46 o   16.300   0.5828  267.596   18.205  294.418   31.068  253.571   22.466   16.850   0.9219   15.751   0.7132 1.099278 1.165555 
1 1 1  -18    3   47 o   9.7647   0.6809   97.714   12.928  111.200   21.400   89.965   16.223   10.239   1.0450   9.2903   0.8731 0.9488440 1.361748 
1 1 1  -18    3   48 o   3.8754   1.0386   13.394   10.729   18.883   17.853   10.290   13.424   4.2670   1.5786   3.4839   1.3500 0.7830901 2.077130 
1 1 1  -18    3   49 o   11.920   0.6249  145.529   14.474  170.428   24.105  131.489   18.100   12.639   0.9536   11.201   0.8079 1.437969 1.249818 
1 1 1  -18    3   50 o   5.8600   0.9234   40.248   10.560   46.401   15.421   34.816   14.489   6.3172   1.2647   5.4029   1.3459 0.9142880 1.846845 
1 1 1  -18    4    1 o   36.493   0.8211  1334.97   59.923  1343.48   84.300  1326.28   85.196   36.611   1.1513   36.375   1.1711 0.2365913 1.642234 
1 1 1  -18    4    2 o   54.683   1.0130  3001.04  110.781  3022.82  156.465  2979.15  156.872   54.883   1.4254   54.483   1.4396 0.3998184 2.025947 
1 1 1  -18    4    3 o   49.715   0.9499  2479.89   94.357  2337.30  132.727  2625.58  134.166   48.266   1.3750   51.164   1.3111 -2.897614 1.899895 
1 1 1  -18    4    4 o   11.582   0.9003  136.491   20.550  116.514   30.152  153.820   28.082   10.776   1.3991   12.388   1.1334 -1.612772 1.800542 
1 1 1  -18    4    5 o   84.019   1.3986  7109.71  234.948  7282.34  331.278  6935.01  333.264   85.055   1.9474   82.984   2.0080 2.070381 2.797247 
1 1 1  -18    4    6 o   21.016   0.7383  441.642   30.985  476.891   44.843  409.435   42.864   21.818   1.0277   20.215   1.0602 1.603065 1.476540 
1 1 1  -18    4    7 o   52.959   0.9819  2815.64  103.927  2933.70  146.807  2697.03  147.144   54.077   1.3574   51.842   1.4192 2.234833 1.963807 
1 1 1  -18    4    8 o   63.978   1.1143  4110.80  142.567  4048.41  201.262  4173.63  201.980   63.490   1.5850   64.467   1.5665 -0.9776077 2.228507 
1 1 1  -18    4    9 o   30.439   0.7429  928.641   45.206  950.896   63.629  905.959   64.238   30.808   1.0327   30.070   1.0682 0.7387085 1.485713 
1 1 1  -18    4   10 o   77.924   1.1237  6101.54  164.948  6092.04  286.016  6106.27  201.908   77.821   1.8377   78.028   1.2938 -0.2070923 2.247430 
1 1 1  -18    4   11 o   47.599   0.7632  2240.31   68.779  2363.61  119.640  2179.44   84.058   48.548   1.2322   46.649   0.9010 1.899002 1.526433 
1 1 1  -18    4   12 o   44.190   0.7499  1976.95   62.011  1900.64  107.879  2014.61   75.783   43.529   1.2392   44.852   0.8448 -1.323353 1.499753 
1 1 1  -18    4   13 o   28.001   0.6144  794.817   32.029  759.001   56.164  812.078   38.990   27.519   1.0204   28.483   0.6845 -0.9634418 1.228737 
1 1 1  -18    4   14 o   23.583   0.5877  559.767   25.821  549.309   45.548  564.720   31.345   23.413   0.9727   23.753   0.6598 -0.3394299 1.175369 
1 1 1  -18    4   15 o   67.380   0.9859  4552.40  125.174  4584.28  217.364  4536.57  153.110   67.507   1.6099   67.254   1.1383 0.2525558 1.971712 
1 1 1  -18    4   16 o   47.125   0.6178  2225.22   58.225  2248.91   82.109  2201.25   82.579   47.379   0.8665   46.872   0.8809 0.5061531 1.235650 
1 1 1  -18    4   17 o   44.646   0.5936  1996.83   52.999  1975.89   74.804  2017.94   75.101   44.410   0.8422   44.881   0.8367 -0.4705353 1.187132 
1 1 1  -18    4   18 o   20.681   0.4473  428.139   18.500  422.380   26.032  434.016   26.296   20.541   0.6337   20.822   0.6314 -0.2811012 0.8945714 
1 1 1  -18    4   19 o   25.313   0.4605  641.710   23.311  645.975   32.755  637.332   33.183   25.399   0.6448   25.227   0.6577 0.1711941 0.9210400 
1 1 1  -18    4   20 o   46.386   0.6052  2157.72   56.142  2151.08   79.230  2164.42   79.563   46.314   0.8554   46.458   0.8563 -0.1432419 1.210325 
1 1 1  -18    4   21 o   6.8013   0.6541   46.527   8.8761   48.795   12.351   44.104   12.765   6.9741   0.8855   6.6285   0.9629 0.3456059 1.308141 
1 1 1  -18    4   22 o   38.171   0.5375  1460.86   41.036  1451.67   57.877  1470.16   58.190   38.050   0.7605   38.292   0.7598 -0.2417412 1.075049 
1 1 1  -18    4   23 o   24.903   0.4552  621.497   22.657  590.056   31.838  653.758   32.250   24.264   0.6561   25.542   0.6313 -1.278326 0.9104837 
1 1 1  -18    4   24 o   20.309   0.4412  413.399   17.919  412.247   25.182  414.582   25.504   20.281   0.6208   20.338   0.6270 -0.5689812E-01 0.8823643 
1 1 1  -18    4   25 o   19.013   0.4405  362.323   16.749  357.801   23.468  367.016   23.910   18.892   0.6211   19.134   0.6248 -0.2414322 0.8810095 
1 1 1  -18    4   26 f   18.810   0.4395  354.759   16.530  364.082   23.420  345.504   23.335   19.057   0.6145   18.563   0.6285 0.4936676 0.8789936 
1 1 1  -18    4   27 o   31.201   0.4893  976.661   30.531  978.011   43.016  975.291   43.340   31.223   0.6888   31.179   0.6950 0.4434776E-01 0.9785484 
1 1 1  -18    4   28 o   31.539   0.4911  998.402   30.975  980.583   43.601  1016.56   44.012   31.254   0.6975   31.824   0.6915 -0.5691814 0.9821954 
1 1 1  -18    4   29 o   18.985   0.4442  362.117   16.838  384.435   23.731  339.489   23.895   19.577   0.6061   18.393   0.6496 1.184134 0.8884249 
1 1 1  -18    4   30 o   22.864   0.4504  524.455   20.595  528.632   29.108  520.268   29.144   22.955   0.6340   22.772   0.6399 0.1829929 0.9008058 
1 1 1  -18    4   31 o   9.9868   0.5483  101.257   10.791   81.408   15.240  121.215   15.282   8.9904   0.8476   10.983   0.6957 -1.992807 1.096532 
1 1 1  -18    4   32 o   24.692   0.4629  612.463   22.859  617.807   32.246  607.065   32.411   24.801   0.6501   24.583   0.6592 0.2180843 0.9258319 
1 1 1  -18    4   33 o   15.869   0.4659  253.649   14.704  221.234   20.661  286.915   20.930   14.835   0.6964   16.903   0.6191 -2.068557 0.9317933 
1 1 1  -18    4   34 o   22.615   0.4627  513.942   20.928  508.112   29.595  519.773   29.598   22.486   0.6581   22.744   0.6507 -0.2577972 0.9254421 
1 1 1  -18    4   35 o   20.176   0.5857  415.703   21.908  395.733   38.651  425.155   26.593   19.783   0.9769   20.569   0.6464 -0.7863464 1.171409 
1 1 1  -18    4   36 o   18.500   0.5691  339.371   19.853  362.421   34.895  328.339   24.141   18.933   0.9215   18.068   0.6681 0.8653183 1.138216 
1 1 1  -18    4   37 o   17.935   0.5936  324.203   19.739  326.221   35.320  323.286   23.803   17.944   0.9842   17.926   0.6639 0.1719093E-01 1.187198 
1 1 1  -18    4   38 o   22.632   0.6649  515.701   30.094  515.701   30.094   0.0000   0.0000   22.632   0.6649  ?   ?       ?      ? 
1 1 1  -18    4   39 o   17.574   0.9229  313.253   32.439  313.253   32.439   0.0000   0.0000   17.574   0.9229  ?   ?       ?      ? 
1 1 1  -18    4   40 f   7.0307   1.0374   50.421   14.588   50.421   14.588   0.0000   0.0000   7.0307   1.0374  ?   ?       ?      ? 
1 1 1  -18    4   41 o   5.0986   1.1410   22.007   14.613   2.4752   19.437   47.400   22.162   3.6409   1.5423   6.5563   1.6819 -2.915405 2.282044 
1 1 1  -18    4   42 o   20.883   0.5731  442.921   22.817  444.872   38.610  441.874   28.284   20.866   0.9252   20.899   0.6767 -0.3339958E-01 1.146226 
1 1 1  -18    4   43 o   16.089   0.5928  268.392   18.093  250.457   30.301  278.330   22.556   15.608   0.9707   16.569   0.6807 -0.9609127 1.185532 
1 1 1  -18    4   44 o   5.6219   0.9628   36.702   11.160   21.148   18.237   46.015   14.111   4.5827   1.6082   6.6612   1.0592 -2.078534 1.925656 
1 1 1  -18    4   45 o   5.0825   1.0310   26.660   11.056   39.767   17.827   18.467   14.094   5.9482   1.4991   4.2168   1.4159 1.731444 2.062035 
1 1 1  -18    4   46 o   10.031   0.6801  100.015   13.325  130.661   21.825   81.801   16.825   11.195   0.9747   8.8675   0.9487 2.327563 1.360188 
1 1 1  -18    4   47 o   9.6274   0.6119   96.612   11.780   97.562   16.620   95.653   16.700   9.6779   0.8586   9.5768   0.8719 0.1010981 1.223731 
1 1 1  -18    4   48 o   12.033   0.5477  150.224   13.169  142.668   18.571  157.865   18.676   11.718   0.7924   12.347   0.7563 -0.6289463 1.095394 
1 1 1  -18    4   49 o   2.8831   0.8542   1.1068   8.9341  -9.3726   13.053   10.343   12.254   2.3902   1.1144   3.3760   1.2948 -0.9857719 1.708303 
1 1 1  -18    4   50 o   10.527   0.6117  117.380   12.820  134.062   18.852  103.027   17.486   11.238   0.8387   9.8158   0.8907 1.422565 1.223478 
1 1 1  -18    5    1 o   62.583   1.1152  3933.66  139.581  3936.36  196.770  3930.92  198.030   62.606   1.5715   62.560   1.5827 0.4524994E-01 2.230383 
1 1 1  -18    5    2 o   61.937   1.1044  3854.16  136.658  3638.62  192.647  4072.48  193.886   60.186   1.6004   63.687   1.5222 -3.500721 2.208704 
1 1 1  -18    5    3 o   11.615   0.8524  136.294   19.639  152.170   27.320  119.316   28.251   12.322   1.1085   10.907   1.2951 1.415260 1.704712 
1 1 1  -18    5    4 o   64.498   1.1342  4179.35  146.291  4238.14  206.184  4119.74  207.597   64.958   1.5871   64.038   1.6209 0.9197922 2.268479 
1 1 1  -18    5    5 o   85.766   1.4218  7408.52  243.856  7489.59  343.661  7326.31  346.081   86.244   1.9924   85.288   2.0289 0.9561310 2.843573 
1 1 1  -18    5    6 f   32.249   0.7750  1042.17   49.987  1045.26   70.864  1039.11   70.523   32.297   1.0971   32.202   1.0950 0.9499359E-01 1.550048 
1 1 1  -18    5    7 o   61.494   1.0900  3799.15  133.962  3950.94  189.070  3646.13  189.834   62.734   1.5069   60.255   1.5753 2.479374 2.179969 
1 1 1  -18    5    8 o   56.028   1.0124  3150.19  113.424  3078.49  159.914  3222.77  160.903   55.385   1.4437   56.671   1.4196 -1.286362 2.024731 
1 1 1  -18    5    9 o   52.281   0.8328  2746.98   81.867  2719.30  142.186  2760.71  100.129   52.061   1.3656   52.500   0.9536 -0.4389648 1.665568 
1 1 1  -18    5   10 o   45.394   0.7555  2059.58   64.593  2081.00  112.384  2049.01   78.932   45.554   1.2335   45.234   0.8725 0.3195877 1.510914 
1 1 1  -18    5   11 o   65.474   0.9586  4253.50  118.884  4454.62  206.238  4153.40  145.488   66.583   1.5487   64.364   1.1302 2.218353 1.917264 
1 1 1  -18    5   12 o   45.175   0.7628  2075.94   64.412  1959.43  111.723  2133.95   78.832   44.190   1.2641   46.159   0.8539 -1.968529 1.525503 
1 1 1  -18    5   13 o   33.822   0.6396  1136.03   40.778  1175.58   71.243  1116.75   49.730   34.246   1.0401   33.398   0.7445 0.8487968 1.279146 
1 1 1  -18    5   14 o   18.040   0.5802  331.274   19.403  311.408   34.147  340.747   23.580   17.628   0.9685   18.451   0.6390 -0.8226795 1.160342 
1 1 1  -18    5   15 o   7.4430   0.8865   60.889   11.751   45.131   19.913   69.308   14.556   6.5686   1.5421   8.3175   0.8750 -1.748958 1.773095 
1 1 1  -18    5   16 o   22.993   0.5877  542.447   24.973  495.282   43.848  565.091   30.382   22.227   0.9864   23.759   0.6394 -1.531883 1.175447 
1 1 1  -18    5   17 o   20.242   0.4493  410.080   18.189  403.323   25.531  417.044   25.918   20.072   0.6360   20.411   0.6349 -0.3386250 0.8986505 
1 1 1  -18    5   18 o   3.4866   0.9044   9.5449   8.3274   6.8643   11.861   12.151   11.694   3.2819   1.2698   3.6913   1.2882 -0.4093726 1.808819 
1 1 1  -18    5   19 o   6.3008   0.7330   41.277   8.8384   46.667   11.956   34.783   13.124   6.8219   0.8763   5.7797   1.1754 1.042132 1.466096 
1 1 1  -18    5   20 o   30.733   0.4877  946.235   29.978  939.470   42.170  953.147   42.624   30.622   0.6886   30.844   0.6910 -0.2218914 0.9754688 
1 1 1  -18    5   21 f   38.577   0.5401  1491.89   41.650  1433.78   58.621  1551.12   59.187   37.817   0.7751   39.337   0.7523 -1.520016 1.080146 
1 1 1  -18    5   22 o   38.549   0.5415  1490.49   41.710  1406.54   58.671  1576.27   59.309   37.449   0.7833   39.649   0.7479 -2.200294 1.083058 
1 1 1  -18    5   23 o   12.852   0.4643  165.562   11.928  158.530   16.772  172.757   16.966   12.576   0.6669   13.129   0.6461 -0.5531521 0.9285467 
1 1 1  -18    5   24 o   25.009   0.4538  627.214   22.688  644.453   31.979  609.745   32.193   25.356   0.6306   24.661   0.6527 0.6943169 0.9075751 
1 1 1  -18    5   25 o   6.1311   0.7238   38.860   8.5291   30.578   12.021   47.257   12.104   5.4056   1.1474   6.8567   0.8826 -1.451068 1.447565 
1 1 1  -18    5   26 o   42.975   0.5767  1854.94   49.564  1853.76   69.843  1856.14   70.349   42.962   0.8129   42.988   0.8182 -0.2630997E-01 1.153358 
1 1 1  -18    5   27 o   19.494   0.4410  381.120   17.192  384.376   24.133  377.765   24.497   19.579   0.6163   19.409   0.6311 0.1703682 0.8820856 
1 1 1  -18    5   28 o   17.965   0.4457  324.794   15.961  348.411   22.322  300.087   22.832   18.638   0.5988   17.292   0.6602 1.346249 0.8913175 
1 1 1  -18    5   29 f   21.194   0.4469  450.628   18.939  436.998   26.712  464.405   26.856   20.870   0.6399   21.517   0.6241 -0.6462307 0.8938665 
1 1 1  -18    5   30 o   5.5744   0.7962   32.552   8.5616   33.330   11.828   31.695   12.409   5.6523   1.0857   5.4966   1.1650 0.1557455 1.592472 
1 1 1  -18    5   31 o   22.025   0.4534  486.991   19.970  477.835   28.016  496.448   28.474   21.814   0.6422   22.235   0.6403 -0.4210606 0.9068221 
1 1 1  -18    5   32 o   23.040   0.4570  533.164   21.058  536.228   29.802  530.108   29.761   23.106   0.6449   22.973   0.6477 0.1326771 0.9140209 
1 1 1  -18    5   33 o   10.316   0.5391  107.350   11.093  114.989   15.571   99.477   15.808   10.692   0.7282   9.9392   0.7952 0.7528687 1.078250 
1 1 1  -18    5   34 o   6.0160   0.9578   35.220   10.710   49.241   19.123   28.813   12.928   6.8132   1.4480   5.2188   1.2542 1.594341 1.915644 
1 1 1  -18    5   35 f   12.987   0.6065  166.151   14.921  182.508   26.134  158.240   18.175   13.434   0.9727   12.540   0.7247 0.8938150 1.212955 
1 1 1  -18    5   36 o   31.476   0.6283  1005.25   37.070  988.746   64.607  1013.35   45.262   31.225   1.0346   31.727   0.7133 -0.5021362 1.256626 
1 1 1  -18    5   37 o   20.881   0.5809  434.419   22.714  456.420   40.311  424.185   27.494   21.231   0.9494   20.532   0.6696 0.6992226 1.161715 
1 1 1  -18    5   38 o   20.623   0.5642  426.107   22.188  418.295   27.398  440.995   37.823   20.380   0.6722   20.866   0.9063 -0.4858971 1.128368 
1 1 1  -18    5   39 o   10.839   1.1085  119.960   24.032  119.960   24.032   0.0000   0.0000   10.839   1.1085  ?   ?       ?      ? 
1 1 1  -18    5   40 o   3.2085   1.3978  -2.0906   16.829  -2.0906   16.829   0.0000   0.0000   3.2085   1.3978  ?   ?       ?      ? 
1 1 1  -18    5   41 o   19.175   0.6861  375.295   26.209  370.599   35.431  380.970   38.948   19.060   0.9295   19.291   1.0095 -0.2307072 1.372224 
1 1 1  -18    5   42 o   7.6079   0.8630   60.769   12.358   61.481   20.288   60.349   15.583   7.5492   1.3951   7.6666   1.0163 -0.1174016 1.725997 
1 1 1  -18    5   43 o   5.0892   1.0122   24.854   11.132   44.617   18.155   12.949   14.092   6.3612   1.4582   3.8173   1.4042 2.543945 2.024363 
1 1 1  -18    5   44 o   3.2917   0.9108 -10.5328   10.385   23.562   17.349 -29.5675   12.963   4.7225   1.5707   1.8610   0.9225 2.861549 1.821589 
1 1 1  -18    5   45 o   15.771   0.5017  253.847   15.791  234.762   22.275  273.130   22.390   15.164   0.7345   16.379   0.6835 -1.214806 1.003317 
1 1 1  -18    5   46 o   13.132   0.5269  176.906   13.836  173.871   19.542  179.956   19.593   13.017   0.7507   13.248   0.7395 -0.2308207 1.053728 
1 1 1  -18    5   47 o   5.0455   0.9374   29.212   9.7796   36.039   13.610   21.925   14.062   5.6688   1.2353   4.4223   1.4102 1.246478 1.874736 
1 1 1  -18    5   48 o   7.2724   0.7304   56.810   10.547   51.795   15.327   61.321   14.536   6.9320   1.1055   7.6128   0.9547 -0.6808052 1.460709 
1 1 1  -18    5   49 o   2.6437   0.8405  -3.3529   9.2713  -3.3852   13.641  -3.3251   12.640   2.6928   1.2108   2.5945   1.1662 0.9831262E-01 1.681048 
1 1 1  -18    5   50 o   4.2672   0.9571   21.723   9.8487   11.148   14.973   29.787   13.075   3.5327   1.4084   5.0018   1.2964 -1.469077 1.914261 
1 1 1  -18    6    1 o   13.063   0.8819  173.394   22.673  204.884   31.678  140.322   32.464   14.299   1.1077   11.827   1.3725 2.472071 1.763766 
1 1 1  -18    6    2 o   45.113   0.9020  2040.73   81.385  2022.28  114.581  2059.51  115.617   44.907   1.2758   45.318   1.2756 -0.4114876 1.804091 
1 1 1  -18    6    3 o   84.089   1.4039  7121.60  235.986  7353.51  333.111  6887.94  334.363   85.474   1.9486   82.703   2.0215 2.770493 2.807738 
1 1 1  -18    6    4 o   69.829   1.2053  4902.35  168.264  5036.48  237.088  4766.23  238.843   70.798   1.6744   68.860   1.7343 1.937607 2.410667 
1 1 1  -18    6    5 o   24.167   0.7513  585.600   36.159  657.379   51.756  517.159   50.539   25.617   1.0102   22.717   1.1124 2.899963 1.502613 
1 1 1  -18    6    6 o   37.225   0.8195  1389.37   60.986  1428.54   86.021  1349.80   86.476   37.754   1.1392   36.696   1.1783 1.058086 1.638976 
1 1 1  -18    6    7 o   47.838   0.9262  2297.26   88.531  2401.06  124.798  2192.10  125.610   48.931   1.2752   46.746   1.3435 2.184948 1.852385 
1 1 1  -18    6    8 o   47.565   0.7764  2252.55   69.712  2311.83  121.205  2223.25   85.217   48.013   1.2622   47.117   0.9043 0.8959885 1.552744 
1 1 1  -18    6    9 o   43.091   0.7367  1858.72   59.765  1866.58  103.919  1854.83   73.055   43.144   1.2043   43.038   0.8487 0.1061935 1.473333 
1 1 1  -18    6   10 o   38.647   0.6957  1501.20   50.487  1482.79   87.882  1510.27   61.681   38.456   1.1426   38.837   0.7941 -0.3813019 1.391469 
1 1 1  -18    6   11 o   67.437   0.9860  4532.99  125.726  4669.71  218.045  4464.90  153.883   68.150   1.5998   66.725   1.1531 1.424217 1.972019 
1 1 1  -18    6   12 o   72.059   1.0564  5245.12  143.063  5136.69  247.947  5299.23  175.161   71.437   1.7354   72.681   1.2050 -1.244064 2.112750 
1 1 1  -18    6   13 f   32.400   0.6291  1049.00   38.382  1059.26   66.796  1043.94   46.898   32.508   1.0274   32.291   0.7262 0.2168846 1.258102 
1 1 1  -18    6   14 o   69.165   1.0187  4834.91  132.338  4726.07  229.541  4889.10  161.966   68.520   1.6750   69.811   1.1600 -1.291580 2.037476 
1 1 1  -18    6   15 f   39.755   0.6976  1601.59   51.863  1534.90   90.253  1634.48   63.370   39.112   1.1538   40.397   0.7843 -1.285160 1.395123 
1 1 1  -18    6   16 o   36.472   0.6680  1350.35   45.509  1284.82   79.216  1382.63   55.600   35.788   1.1067   37.157   0.7482 -1.368908 1.335901 
1 1 1  -18    6   17 o   17.162   0.4505  294.757   15.461  287.521   21.631  302.315   22.107   16.947   0.6382   17.378   0.6361 -0.4305897 0.9010425 
1 1 1  -18    6   18 o   21.022   0.4475  442.534   18.811  444.714   26.467  440.309   26.741   21.074   0.6280   20.969   0.6376 0.1050529 0.8949246 
1 1 1  -18    6   19 o   22.001   0.4471  484.718   19.670  478.933   27.623  490.669   28.017   21.868   0.6316   22.134   0.6329 -0.2662220 0.8941198 
1 1 1  -18    6   20 o   44.804   0.5938  2013.08   53.203  1984.32   74.967  2042.25   75.518   44.481   0.8427   45.127   0.8367 -0.6455383 1.187529 
1 1 1  -18    6   21 o   25.906   0.4594  672.211   23.794  649.859   33.379  695.302   33.926   25.468   0.6553   26.344   0.6439 -0.8762951 0.9187304 
1 1 1  -18    6   22 o   17.398   0.4404  303.384   15.319  308.582   21.499  298.022   21.833   17.550   0.6125   17.246   0.6330 0.3040237 0.8808290 
1 1 1  -18    6   23 o   42.062   0.5700  1775.78   47.946  1770.64   67.553  1781.00   68.062   42.001   0.8042   42.123   0.8079 -0.1220665 1.139913 
1 1 1  -18    6   24 o   6.4450   0.6830   41.826   8.7926   42.951   12.239   40.625   12.640   6.5358   0.9363   6.3541   0.9946 0.1816492 1.365998 
1 1 1  -18    6   25 o   20.622   0.4402  426.291   18.152  422.098   25.415  430.656   25.933   20.519   0.6193   20.725   0.6257 -0.2064266 0.8803417 
1 1 1  -18    6   26 o   17.180   0.4429  296.009   15.212  302.121   21.392  289.755   21.637   17.360   0.6161   17.000   0.6364 0.3604126 0.8857929 
1 1 1  -18    6   27 o   15.470   0.4515  240.178   13.960  245.182   19.541  234.961   19.951   15.635   0.6249   15.304   0.6518 0.3313408 0.9029765 
1 1 1  -18    6   28 o   16.115   0.4452  260.547   14.347  260.134   20.105  260.976   20.479   16.102   0.6243   16.127   0.6349 -0.2514267E-01 0.8904073 
1 1 1  -18    6   29 o   16.506   0.4467  273.004   14.738  264.462   20.452  282.229   21.255   16.237   0.6298   16.774   0.6336 -0.5362568 0.8933417 
1 1 1  -18    6   30 o   8.9604   0.5666   80.875   10.139   76.211   14.402   85.458   14.276   8.7022   0.8275   9.2186   0.7743 -0.5164118 1.133235 
1 1 1  -18    6   31 o   25.413   0.4651  648.659   23.637  639.114   33.321  658.326   33.534   25.225   0.6605   25.602   0.6549 -0.3772793 0.9301335 
1 1 1  -18    6   32 o   20.448   0.4541  420.078   18.567  425.146   26.057  414.852   26.462   20.575   0.6332   20.322   0.6511 0.2531128 0.9082344 
1 1 1  -18    6   33 o   33.063   0.5139  1099.98   33.962  1059.81   48.069  1140.01   47.989   32.456   0.7405   33.669   0.7127 -1.213139 1.027742 
1 1 1  -18    6   34 o   36.502   0.6564  1326.56   45.218  1403.20   79.167  1289.45   55.088   37.217   1.0636   35.787   0.7697 1.430531 1.312855 
1 1 1  -18    6   35 o   31.761   0.7181  1015.12   45.616   0.0000   0.0000  1015.12   45.616  ?   ?    31.761   0.7181      ?      ? 
1 1 1  -18    6   36 o   14.652   0.6760  215.973   19.809   0.0000   0.0000  215.973   19.809  ?   ?    14.652   0.6760      ?      ? 
1 1 1  -18    6   37 o   4.5458   1.1050   19.685   12.406   12.561   18.847   25.131   16.479   4.1673   1.6039   4.9243   1.5205 -0.7570701 2.210043 
1 1 1  -18    6   38 o   15.480   0.6565  242.737   20.318  250.662   29.178  235.276   28.309   15.725   0.9277   15.235   0.9291 0.4905949 1.312976 
1 1 1  -18    6   39 o   15.284   0.9444  237.251   28.867  237.251   28.867   0.0000   0.0000   15.284   0.9444  ?   ?       ?      ? 
1 1 1  -18    6   40 o   13.851   0.7190  193.842   19.917  193.842   19.917   0.0000   0.0000   13.851   0.7190  ?   ?       ?      ? 
1 1 1  -18    6   41 o   7.9568   0.8931   56.719   12.883   38.770   15.233  101.817   24.146   5.9976   1.3069   9.9159   1.2175 -3.918247 1.786126 
1 1 1  -18    6   42 o   11.559   0.6714  142.266   14.495  119.808   24.238  154.771   18.086   10.765   1.1257   12.353   0.7321 -1.587420 1.342830 
1 1 1  -18    6   43 o   9.6404   0.7925  103.955   13.769   76.376   23.332  118.692   17.055   8.4914   1.3738   10.789   0.7904 -2.297886 1.584960 
1 1 1  -18    6   44 o   20.237   0.5819  422.102   22.421  409.009   37.660  429.291   27.905   19.917   0.9454   20.556   0.6788 -0.6382313 1.163841 
1 1 1  -18    6   45 o   4.3868   0.9775   20.573   9.7085   16.019   13.632   25.259   13.830   3.9939   1.3911   4.7796   1.3737 -0.7857323 1.955022 
1 1 1  -18    6   46 o   12.656   0.5433  165.852   13.569  134.797   19.073  197.676   19.308   11.416   0.8354   13.896   0.6948 -2.479844 1.086535 
1 1 1  -18    6   47 o   5.6055   0.8713   35.583   10.014   51.966   14.191   19.337   14.132   7.0037   1.0131   4.2074   1.4178 2.796289 1.742545 
1 1 1  -18    6   48 o   2.6599   0.8326  -2.7627   8.9108  -7.8907   12.540   2.4681   12.665   2.4042   1.1110   2.9156   1.2404 -0.5113938 1.665237 
1 1 1  -18    6   49 o   8.1749   0.6919   72.402   11.182   65.769   16.549   77.975   15.169   7.7756   1.0642   8.5741   0.8846 -0.7984715 1.383810 
1 1 1  -18    6   50 o   6.3041   0.8429   46.931   10.709   82.451   15.714   16.128   14.633   8.7638   0.8965   3.8444   1.4278 4.919400 1.685900 
1 1 1  -18    7    1 o   16.473   0.7476  271.463   24.542  304.495   35.471  241.127   33.992   17.434   1.0173   15.512   1.0957 1.922037 1.495154 
1 1 1  -18    7    2 f   25.437   0.7572  650.611   38.382  702.488   53.683  596.362   54.897   26.480   1.0136   24.393   1.1252 2.087217 1.514482 
1 1 1  -18    7    3 o   35.641   0.8155  1273.94   58.063  1349.74   82.342  1198.98   81.887   36.698   1.1219   34.583   1.1839 2.114506 1.631031 
1 1 1  -18    7    4 o   54.778   1.0151  3015.10  111.062  3169.59  156.309  2857.58  157.831   56.203   1.3906   53.353   1.4791 2.849834 2.030163 
1 1 1  -18    7    5 o   41.271   0.8602  1709.63   70.923  1793.09   99.849  1624.65  100.756   42.292   1.1805   40.250   1.2516 2.041721 1.720488 
1 1 1  -18    7    6 o   33.871   0.7894  1149.86   53.474  1148.50   75.510  1151.24   75.737   33.851   1.1153   33.891   1.1174 -0.4025650E-01 1.578752 
1 1 1  -18    7    7 o   24.604   0.6178  585.897   28.426  663.187   51.429  551.897   34.110   25.728   0.9995   23.481   0.7263 2.247225 1.235526 
1 1 1  -18    7    8 o   20.741   0.5902  421.036   23.042  459.277   40.856  403.198   27.904   21.411   0.9541   20.070   0.6952 1.341164 1.180459 
1 1 1  -18    7    9 o   42.430   0.7384  1818.21   58.756  1764.11  102.029  1845.05   71.870   41.937   1.2165   42.923   0.8372 -0.9860306 1.476725 
1 1 1  -18    7   10 o   54.991   0.8533  3016.01   88.672  3086.91  153.744  2980.68  108.545   55.445   1.3864   54.537   0.9951 0.9078064 1.706619 
1 1 1  -18    7   11 o   56.554   0.8677  3206.92   92.509  3214.58  160.333  3203.10  113.263   56.574   1.4170   56.534   1.0017 0.3942871E-01 1.735348 
1 1 1  -18    7   12 o   47.911   0.7731  2293.27   69.924  2326.61  121.241  2276.66   85.594   48.150   1.2590   47.671   0.8978 0.4783363 1.546297 
1 1 1  -18    7   13 o   2.7654   0.8786  -6.4979   9.9722 -21.3436   18.365  -0.2908   11.875   2.7191   1.2847   2.8116   1.1988 -0.9246588E-01 1.757136 
1 1 1  -18    7   14 o   27.793   0.5937  768.158   31.079  790.572   54.326  757.253   37.892   28.084   0.9672   27.502   0.6889 0.5823116 1.187456 
1 1 1  -18    7   15 o   37.892   0.6814  1455.04   48.396  1393.18   83.845  1485.94   59.266   37.265   1.1250   38.519   0.7693 -1.253937 1.362883 
1 1 1  -18    7   16 o   36.625   0.6650  1352.27   45.680  1322.15   79.472  1367.13   55.822   36.303   1.0946   36.946   0.7554 -0.6431465 1.329942 
1 1 1  -18    7   17 f   36.385   0.6584  1336.53   45.006  1300.73   77.960  1354.43   55.117   35.999   1.0828   36.770   0.7495 -0.7706909 1.316882 
1 1 1  -18    7   18 o   41.500   0.5674  1726.57   47.058  1643.56   66.215  1811.28   66.891   40.490   0.8177   42.510   0.7868 -2.019684 1.134714 
1 1 1  -18    7   19 f   27.906   0.4729  779.938   26.385  755.312   37.034  805.321   37.599   27.458   0.6744   28.353   0.6631 -0.8952847 0.9457395 
1 1 1  -18    7   20 o   24.764   0.4555  614.541   22.550  626.924   31.702  601.859   32.083   25.017   0.6336   24.510   0.6545 0.5066242 0.9109319 
1 1 1  -18    7   21 o   29.677   0.4794  882.526   28.444  852.025   39.955  913.870   40.503   29.156   0.6852   30.198   0.6706 -1.041065 0.9587556 
1 1 1  -18    7   22 o   22.585   0.4466  511.714   20.152  529.081   28.206  493.605   28.801   22.978   0.6138   22.192   0.6489 0.7864304 0.8931926 
1 1 1  -18    7   23 o   55.189   0.6852  3062.80   75.626  3012.85  106.591  3113.42  107.316   54.734   0.9737   55.643   0.9643 -0.9090042 1.370419 
1 1 1  -18    7   24 o   19.561   0.4399  383.636   17.203  384.133   24.039  383.114   24.629   19.575   0.6140   19.548   0.6300 0.2725792E-01 0.8797086 
1 1 1  -18    7   25 o   11.582   0.4803  134.529   11.120  133.735   15.486  135.374   15.979   11.547   0.6706   11.617   0.6877 -0.6965637E-01 0.9605401 
1 1 1  -18    7   26 o   38.226   0.5395  1467.06   41.248  1464.54   58.101  1469.61   58.570   38.194   0.7606   38.259   0.7654 -0.6505966E-01 1.079089 
1 1 1  -18    7   27 o   10.286   0.5111  106.430   10.498  111.095   14.657  101.515   15.043   10.520   0.6966   10.053   0.7482 0.4667892 1.022271 
1 1 1  -18    7   28 o   59.081   0.7242  3520.80   85.560  3457.21  120.727  3584.97  121.276   58.541   1.0311   59.620   1.0171 -1.078903 1.448336 
1 1 1  -18    7   29 o   34.083   0.5186  1166.71   35.326  1221.93   50.227  1112.65   49.695   34.884   0.7199   33.282   0.7466 1.601517 1.037129 
1 1 1  -18    7   30 o   42.942   0.5858  1856.90   50.286  1923.11   71.263  1791.24   70.969   43.709   0.8152   42.175   0.8414 1.534241 1.171518 
1 1 1  -18    7   31 o   37.169   0.6711  1416.86   46.771  1327.82   80.423  1462.37   57.494   36.209   1.1105   38.129   0.7539 -1.919918 1.342273 
1 1 1  -18    7   32 o   27.352   0.5822  756.640   30.191  744.137   51.459  763.202   37.282   27.146   0.9478   27.557   0.6764 -0.4113808 1.164442 
1 1 1  -18    7   33 o   22.075   0.5635  493.246   23.578  482.975   40.160  498.648   29.127   21.873   0.9180   22.277   0.6537 -0.4036427 1.126999 
1 1 1  -18    7   34 o   20.465   0.6567  420.927   26.881   0.0000   0.0000  420.927   26.881  ?   ?    20.465   0.6567      ?      ? 
1 1 1  -18    7   35 o   6.0696   1.1588   38.667   13.554   0.0000   0.0000   38.667   13.554  ?   ?    6.0696   1.1588      ?      ? 
1 1 1  -18    7   36 o   19.257   0.6633  373.028   25.549   0.0000   0.0000  373.028   25.549  ?   ?    19.257   0.6633      ?      ? 
1 1 1  -18    7   37 o   13.760   0.5805  191.042   15.347  190.446   19.195  192.099   25.551   13.749   0.6981   13.770   0.9278 -0.2073860E-01 1.161058 
1 1 1  -18    7   38 o   19.223   0.5614  373.917   20.651  375.439   25.746  371.171   34.582   19.307   0.6668   19.139   0.9034 0.1672935 1.122834 
1 1 1  -18    7   39 o   6.0737   0.9415   42.208   11.339   54.768   14.635   23.340   17.937   7.3348   0.9976   4.8127   1.5969 2.522175 1.882939 
1 1 1  -18    7   40 o   3.9813   1.0769   6.4092   11.122  -0.3135   12.930   25.531   21.807   2.8894   1.2419   5.0733   1.7598 -2.183929 2.153875 
1 1 1  -18    7   41 o   10.050   0.7907  106.041   14.240  108.700   16.905   99.545   26.424   10.341   0.8174   9.7589   1.3539 0.5820732 1.581460 
1 1 1  -18    7   42 o   22.620   0.5935  505.721   25.199  477.439   30.371  568.206   45.143   21.703   0.6997   23.537   0.9590 -1.834444 1.187094 
1 1 1  -18    7   43 o   8.9767   0.7658   83.197   12.985   84.862   22.433   82.358   15.924   8.9907   1.2476   8.9626   0.8883 0.2814388E-01 1.531532 
1 1 1  -18    7   44 o   15.757   0.5971  259.066   17.844  239.705   29.814  269.871   22.273   15.222   0.9793   16.292   0.6836 -1.069191 1.194267 
1 1 1  -18    7   45 o   9.9196   0.6999  102.524   13.369  101.994   22.023  102.833   16.823   9.8453   1.1185   9.9939   0.8416 -0.1486216 1.399764 
1 1 1  -18    7   46 o   5.1728   0.9402   30.172   10.055   40.037   14.426   20.852   14.022   5.9957   1.2438   4.3499   1.4104 1.645823 1.880480 
1 1 1  -18    7   47 o   9.4621   0.6130   93.553   11.583   87.540   16.322   99.651   16.439   9.1436   0.8926   9.7806   0.8404 -0.6369896 1.225920 
1 1 1  -18    7   48 o   9.4789   0.6510   96.207   12.174   85.441   18.012  105.262   16.519   8.9325   1.0082   10.025   0.8238 -1.092906 1.302024 
1 1 1  -18    7   49 o   3.9075   0.9890   15.879   9.9175   22.518   14.878   10.570   13.305   4.3778   1.4545   3.4372   1.3406 0.9406021 1.978089 
1 1 1  -18    8    1 o   35.938   0.8205  1296.78   58.887  1370.70   82.918  1221.56   83.643   36.976   1.1212   34.900   1.1983 2.075787 1.641072 
1 1 1  -18    8    2 o   7.9545   1.1638   65.916   17.900   67.529   25.684   64.392   24.960   8.0505   1.6506   7.8586   1.6411 0.1919513 2.327576 
1 1 1  -18    8    3 o   20.427   0.7636  416.870   31.101  465.978   45.299  373.081   42.776   21.563   1.0504   19.292   1.1087 2.271135 1.527242 
1 1 1  -18    8    4 o   19.109   0.7681  365.545   29.280  403.866   42.219  330.034   40.642   20.074   1.0516   18.144   1.1200 1.930143 1.536269 
1 1 1  -18    8    5 o   50.706   0.9592  2580.75   97.264  2587.07  136.722  2574.28  138.399   50.770   1.3465   50.642   1.3665 0.1284294 1.918378 
1 1 1  -18    8    6 o   42.157   0.8438  1780.95   71.117  1850.12  102.225  1716.07   99.003   42.950   1.1900   41.364   1.1967 1.585972 1.687693 
1 1 1  -18    8    7 o   25.681   0.7062  659.504   36.227  690.566   52.828  631.930   49.774   26.251   1.0062   25.112   0.9910 1.138367 1.412317 
1 1 1  -18    8    8 o   26.013   0.6016  667.182   29.545  709.351   51.775  646.819   35.979   26.607   0.9730   25.419   0.7077 1.187611 1.203130 
1 1 1  -18    8    9 o   13.375   0.6785  188.884   16.370  155.900   29.086  204.175   19.804   12.468   1.1665   14.282   0.6933 -1.813952 1.356963 
1 1 1  -18    8   10 o   7.3626   0.8994   52.373   12.281   64.693   21.790   46.637   14.867   7.9051   1.4309   6.8202   1.0899 1.084859 1.798753 
1 1 1  -18    8   11 o   27.892   0.5977  766.821   31.623  817.868   54.931  741.517   38.674   28.568   0.9614   27.215   0.7105 1.353195 1.195457 
1 1 1  -18    8   12 o   7.2751   0.8881   51.366   11.968   62.403   21.228   46.223   14.491   7.7608   1.4200   6.7894   1.0672 0.9713831 1.776290 
1 1 1  -18    8   13 o   8.3877   0.7445   67.482   12.078   82.642   20.497   59.419   14.948   9.0762   1.1292   7.6992   0.9707 1.376981 1.489094 
1 1 1  -18    8   14 o   73.408   1.0664  5437.58  147.322  5368.68  255.186  5472.02  180.426   72.985   1.7482   73.831   1.2219 -0.8465576 2.132895 
1 1 1  -18    8   15 o   11.765   0.6385  138.164   14.086  140.279   24.755  137.151   17.129   11.827   1.0466   11.703   0.7319 0.1238985 1.277079 
1 1 1  -18    8   16 o   25.421   0.5792  650.490   27.664  638.905   48.023  656.244   33.843   25.242   0.9513   25.600   0.6610 -0.3585835 1.158377 
1 1 1  -18    8   17 o   18.651   0.5598  352.793   19.558  336.748   33.900  360.798   23.945   18.322   0.9251   18.981   0.6308 -0.6588917 1.119679 
1 1 1  -18    8   18 o   54.217   0.8382  2967.67   85.425  2920.25  148.176  2991.28  104.548   53.839   1.3761   54.594   0.9575 -0.7552185 1.676450 
1 1 1  -18    8   19 o   15.776   0.4441  249.410   14.001  252.452   19.500  246.173   20.115   15.876   0.6141   15.676   0.6416 0.1998243 0.8881314 
1 1 1  -18    8   20 o   5.5030   0.8031   31.592   8.5474   34.676   12.164   28.584   12.013   5.7789   1.0925   5.2272   1.1774 0.5516286 1.606159 
1 1 1  -18    8   21 o   48.832   0.6262  2394.32   61.158  2386.27   86.158  2402.49   86.828   48.749   0.8837   48.914   0.8876 -0.1644669 1.252456 
1 1 1  -18    8   22 o   10.567   0.5018  112.183   10.585  116.046   14.690  108.012   15.266   10.758   0.6828   10.377   0.7356 0.3812990 1.003623 
1 1 1  -18    8   23 o   17.889   0.4394  320.786   15.720  319.059   22.080  322.562   22.387   17.841   0.6188   17.938   0.6240 -0.9728813E-01 0.8788200 
1 1 1  -18    8   24 o   18.223   0.4394  332.813   16.008  329.301   22.259  336.575   23.038   18.124   0.6141   18.322   0.6287 -0.1979599 0.8788586 
1 1 1  -18    8   25 o   23.505   0.4587  553.820   21.552  580.029   30.791  528.644   30.178   24.051   0.6401   22.960   0.6572 1.091751 0.9174111 
1 1 1  -18    8   26 o   25.113   0.4662  632.580   23.403  663.121   33.367  603.009   32.833   25.711   0.6489   24.515   0.6696 1.195507 0.9324430 
1 1 1  -18    8   27 o   19.978   0.5568  408.020   20.842  381.249   35.878  421.656   25.606   19.456   0.9220   20.501   0.6245 -1.044477 1.113607 
1 1 1  -18    8   28 f   36.670   0.6585  1366.33   45.418  1315.96   78.218  1391.95   55.786   36.112   1.0830   37.228   0.7493 -1.115829 1.316913 
1 1 1  -18    8   29 o   22.182   0.5554  495.633   23.255  492.121   40.103  497.413   28.545   22.102   0.9072   22.262   0.6411 -0.1593666 1.110888 
1 1 1  -18    8   30 o   23.915   0.5672  583.866   25.541  550.531   43.646  601.226   31.498   23.360   0.9342   24.469   0.6436 -1.108215 1.134452 
1 1 1  -18    8   31 f   29.716   0.6021  895.562   33.744  872.507   57.977  907.373   41.497   29.386   0.9865   30.046   0.6906 -0.6600761 1.204149 
1 1 1  -18    8   32 o   8.0387   0.7512   64.892   11.473   67.137   19.703   63.740   14.113   8.1281   1.2121   7.9492   0.8877 0.1788778 1.502353 
1 1 1  -18    8   33 o   23.025   0.5773  520.725   24.914  572.624   44.601  497.186   30.037   23.811   0.9366   22.240   0.6753 1.570749 1.154636 
1 1 1  -18    8   34 o   7.3414   0.9436   58.391   12.114   50.608   22.323   61.640   14.423   6.8714   1.6460   7.8115   0.9232 -0.9401708 1.887216 
1 1 1  -18    8   35 o   20.365   0.5727  420.597   21.933  411.563   37.947  425.129   26.878   20.170   0.9407   20.561   0.6536 -0.3910580 1.145468 
1 1 1  -18    8   36 o   11.337   0.7316  129.127   16.461  153.919   24.543  108.856   22.193   12.322   0.9959   10.351   1.0720 1.970701 1.463217 
1 1 1  -18    8   37 o   7.2831   0.8102   52.497   11.524   47.076   14.528   61.695   18.924   6.8010   1.0681   7.7652   1.2185 -0.9642196 1.620373 
1 1 1  -18    8   38 o   14.420   0.5830  210.780   16.203  212.100   20.403  208.527   26.662   14.503   0.7034   14.336   0.9299 0.1669502 1.165942 
1 1 1  -18    8   39 f   18.359   0.5975  356.339   20.412  388.591   25.383  297.318   34.338   19.636   0.6463   17.082   1.0051 2.554258 1.194998 
1 1 1  -18    8   40 o   7.7357   0.9344   59.975   12.746   55.901   14.924   70.954   24.501   7.3915   1.0095   8.0798   1.5728 -0.6882720 1.868890 
1 1 1  -18    8   41 o   13.175   0.6766  176.984   16.303  176.041   19.454  179.210   29.877   13.177   0.7382   13.173   1.1340 0.3891945E-02 1.353121 
1 1 1  -18    8   42 o   12.262   0.7328  162.254   15.864  171.872   18.859  138.977   29.338   13.009   0.7249   11.515   1.2739 1.494103 1.465689 
1 1 1  -18    8   43 o   3.4586   0.9959   1.6267   10.733   16.726   18.498  -6.0382   13.179   4.3047   1.6040   2.6126   1.1810 1.692154 1.991839 
1 1 1  -18    8   44 o   25.020   0.5950  639.574   28.324  652.418   48.271  632.830   34.979   25.112   0.9611   24.928   0.7016 0.1846142 1.189951 
1 1 1  -18    8   45 f   5.5378   0.9994   29.697   11.380   56.340   19.413   15.750   14.046   7.0994   1.4169   3.9763   1.4098 3.123082 1.998807 
1 1 1  -18    8   46 o   9.3742   0.6239   91.784   11.684   87.989   16.664   95.453   16.386   9.1717   0.9084   9.5767   0.8555 -0.4049368 1.247858 
1 1 1  -18    8   47 o   14.247   0.5125  209.683   14.576  223.577   20.609  195.777   20.618   14.734   0.6993   13.759   0.7493 0.9759169 1.024940 
1 1 1  -18    8   48 o   14.728   0.5288  225.087   15.546  245.092   22.654  207.281   21.373   15.353   0.7378   14.104   0.7577 1.248569 1.057577 
1 1 1  -18    8   49 o   7.8231   0.8327   70.178   12.351   81.603   16.856   56.930   18.151   8.6956   0.9692   6.9506   1.3544 1.744996 1.665467 
1 1 1  -18    9    1 o   45.258   0.9165  2059.75   82.777  2188.04  116.182  1927.47  117.968   46.698   1.2440   43.817   1.3461 2.881237 1.832902 
1 1 1  -18    9    2 o   23.974   0.7433  578.266   35.443  647.978   50.112  508.490   50.135   25.429   0.9854   22.520   1.1132 2.909155 1.486614 
1 1 1  -18    9    3 o   36.139   0.8195  1310.67   59.195  1356.90   83.345  1263.62   84.087   36.785   1.1329   35.494   1.1845 1.291473 1.639057 
1 1 1  -18    9    4 o   77.961   1.3043  6122.53  203.363  6133.92  288.446  6111.27  286.760   78.032   1.8483   77.890   1.8408 0.1419220 2.608560 
1 1 1  -18    9    5 o   13.949   0.6790  202.997   17.844  223.369   22.499  168.465   29.293   14.936   0.7532   12.961   1.1300 1.974874 1.358005 
1 1 1  -18    9    6 o   56.619   0.8874  3254.59   94.542  3332.65  116.302  3102.53  162.331   57.665   1.0084   55.572   1.4606 2.093716 1.774865 
1 1 1  -18    9    7 o   6.6906   0.9754   45.617   12.147   43.374   15.022   49.856   20.647   6.4724   1.2048   6.9088   1.5342 -0.4363847 1.950764 
1 1 1  -18    9    8 o   34.460   0.6665  1215.95   43.062  1269.94   53.097  1112.20   73.607   35.614   0.7454   33.305   1.1051 2.309517 1.332977 
1 1 1  -18    9    9 o   35.538   0.7627  1267.19   54.168  1234.42   77.510  1298.46   75.731   35.086   1.1046   35.989   1.0521 -0.9032021 1.525466 
1 1 1  -18    9   10 o   63.995   0.9644  4128.12  116.138  4069.53  201.121  4157.42  142.252   63.605   1.5810   64.385   1.1047 -0.7799072 1.928712 
1 1 1  -18    9   11 o   27.607   0.6088  765.265   31.597  758.410   54.916  768.658   38.633   27.505   0.9983   27.708   0.6971 -0.2026615 1.217605 
1 1 1  -18    9   12 o   78.594   1.1380  6259.72  168.001  6093.97  290.968  6342.61  205.765   77.717   1.8720   79.471   1.2946 -1.753700 2.276021 
1 1 1  -18    9   13 o   35.702   0.6636  1283.75   44.526  1259.08   77.229  1296.03   54.495   35.429   1.0899   35.974   0.7574 -0.5445557 1.327242 
1 1 1  -18    9   14 o   47.760   0.7767  2297.54   69.790  2261.47  120.879  2315.57   85.475   47.451   1.2737   48.069   0.8891 -0.6181450 1.553334 
1 1 1  -18    9   15 o   35.533   0.6561  1272.87   43.784  1245.71   75.989  1286.37   53.570   35.231   1.0784   35.835   0.7475 -0.6040039 1.312149 
1 1 1  -18    9   16 o   25.184   0.5837  640.514   27.526  622.250   47.953  649.489   33.615   24.903   0.9628   25.465   0.6600 -0.5621090 1.167330 
1 1 1  -18    9   17 o   24.628   0.5750  612.553   26.519  595.259   46.204  621.048   32.384   24.355   0.9485   24.900   0.6503 -0.5452328 1.150048 
1 1 1  -18    9   18 o   56.449   0.8625  3210.61   91.659  3192.88  158.923  3219.45  112.200   56.273   1.4121   56.625   0.9907 -0.3521423 1.724974 
1 1 1  -18    9   19 o   15.625   0.4517  244.286   14.105  236.395   19.507  252.933   20.419   15.361   0.6350   15.889   0.6426 -0.5278797 0.9033590 
1 1 1  -18    9   20 o   44.396   0.5921  1977.88   52.570  1950.29   73.921  2006.11   74.778   44.083   0.8384   44.710   0.8363 -0.6267586 1.184189 
1 1 1  -18    9   21 o   30.549   0.4879  935.737   29.806  934.347   41.965  937.153   42.342   30.526   0.6874   30.571   0.6925 -0.4519081E-01 0.9757336 
1 1 1  -18    9   22 o   49.288   0.6367  2442.76   62.728  2528.11   88.440  2356.37   88.982   50.160   0.8816   48.417   0.9189 1.743690 1.273421 
1 1 1  -18    9   23 o   22.581   0.5530  510.821   23.511  515.528   40.920  508.501   28.726   22.643   0.9036   22.519   0.6378 0.1241360 1.105989 
1 1 1  -18    9   24 o   34.435   0.6382  1202.86   41.294  1160.25   71.313  1224.35   50.648   33.939   1.0506   34.930   0.7250 -0.9910316 1.276471 
1 1 1  -18    9   25 o   22.088   0.5607  498.239   23.199  465.964   39.966  514.640   28.490   21.521   0.9285   22.654   0.6288 -1.132933 1.121387 
1 1 1  -18    9   26 o   38.230   0.6689  1475.94   48.195  1460.51   83.260  1483.71   59.103   38.033   1.0946   38.427   0.7690 -0.3941994 1.337719 
1 1 1  -18    9   27 o   26.121   0.5729  688.582   28.201  678.100   48.688  693.873   34.595   25.947   0.9382   26.295   0.6578 -0.3481140 1.145873 
1 1 1  -18    9   28 f   28.697   0.5892  830.361   31.864  821.216   55.065  834.965   39.070   28.551   0.9643   28.843   0.6773 -0.2920628 1.178414 
1 1 1  -18    9   29 o   27.840   0.5877  785.924   30.773  763.692   53.127  797.150   37.750   27.508   0.9657   28.171   0.6700 -0.6632175 1.175345 
1 1 1  -18    9   30 f   14.781   0.4769  219.376   14.067  221.517   20.625  217.513   19.234   14.847   0.6946   14.716   0.6535 0.1305981 0.9537173 
1 1 1  -18    9   31 o   33.238   0.5131  1111.43   34.098  1146.55   48.187  1076.21   48.257   33.767   0.7135   32.709   0.7377 1.058403 1.026293 
1 1 1  -18    9   32 o   10.779   0.5447  117.210   11.717  111.614   16.868  122.426   16.287   10.527   0.8012   11.031   0.7382 -0.5040274 1.089429 
1 1 1  -18    9   33 o   18.802   0.5885  353.703   20.485  363.416   36.949  349.393   24.614   18.959   0.9744   18.645   0.6601 0.3143597 1.176945 
1 1 1  -18    9   34 o   19.185   0.5609  362.128   20.470  399.201   35.566  343.765   25.031   19.881   0.8945   18.488   0.6770 1.392996 1.121752 
1 1 1  -18    9   35 o   21.213   0.5743  451.997   22.924  459.736   40.000  448.212   27.974   21.317   0.9382   21.110   0.6626 0.2076168 1.148592 
1 1 1  -18    9   36 o   2.4300   0.8027 -13.5698   9.2519 -17.4920   11.676  -6.9534   15.166   2.0251   0.9750   2.8350   1.2755 -0.8098559 1.605497 
1 1 1  -18    9   37 o   14.755   0.5706  217.020   16.364  208.021   20.637  232.264   26.859   14.364   0.7183   15.146   0.8867 -0.7817230 1.141153 
1 1 1  -18    9   38 o   17.981   0.5811  334.023   19.729  349.794   24.533  305.155   33.192   18.632   0.6583   17.330   0.9577 1.302389 1.162135 
1 1 1  -18    9   39 o   12.069   0.5394  147.780   12.952  130.156   18.267  165.597   18.367   11.335   0.8058   12.803   0.7173 -1.467529 1.078800 
1 1 1  -18    9   40 o   6.7092   1.0038   56.830   12.494   70.220   14.969   26.086   22.683   8.2996   0.9018   5.1188   1.7937 3.180818 2.007631 
1 1 1  -18    9   41 o   13.585   0.6914  195.520   16.789  204.378   20.009  174.445   30.861   14.203   0.7044   12.967   1.1900 1.236065 1.382811 
1 1 1  -18    9   42 o   11.445   0.7497  139.447   15.411  145.114   18.410  126.176   28.170   11.936   0.7712   10.955   1.2858 0.9818144 1.499307 
1 1 1  -18    9   43 o   8.4395   0.7489   71.386   12.241   84.328   20.600   64.321   15.220   8.9833   1.1466   7.8956   0.9638 1.087712 1.497850 
1 1 1  -18    9   44 o   7.8257   0.7982   63.589   12.121   67.340   19.895   61.374   15.285   7.9654   1.2488   7.6861   0.9943 0.2792544 1.596312 
1 1 1  -18    9   45 o   13.458   0.6193  190.491   15.818  177.964   26.424  197.487   19.748   13.028   1.0142   13.888   0.7110 -0.8605852 1.238529 
1 1 1  -18    9   46 o   6.0197   0.9172   41.901   10.704   47.440   13.785   33.488   16.988   6.6873   1.0307   5.3521   1.5174 1.335279 1.834343 
1 1 1  -18    9   47 o   4.7417   0.9254   26.731   10.547   41.060   13.684   5.7633   16.554   6.0673   1.1701   3.4161   1.4339 2.651200 1.850756 
1 1 1  -18    9   48 o   4.9451   1.0857   31.290   12.862   39.995   15.655   13.203   22.565   5.8277   1.3668   4.0625   1.6872 1.765221 2.171354 
1 1 1  -18    9   49 o   11.262   0.8274  151.349   16.296  166.880   19.701  117.700   28.998   12.578   0.7831   9.9460   1.4578 2.632278 1.654818 
1 1 1  -18   10    1 o   60.381   0.9252  3626.33  105.826  3764.21  183.148  3557.22  129.663   61.199   1.4963   59.563   1.0884 1.636147 1.850321 
1 1 1  -18   10    2 o   32.790   0.6748  1081.02   41.579  1066.76   72.240  1088.08   50.845   32.617   1.1074   32.964   0.7712 -0.3476257 1.349500 
1 1 1  -18   10    3 o   81.294   1.1736  6654.06  179.942  6635.19  311.114  6663.55  220.580   81.125   1.9175   81.464   1.3538 -0.3396072 2.347286 
1 1 1  -18   10    4 o   21.554   0.6037  464.811   24.904  463.515   30.986  467.176   41.857   21.517   0.7200   21.592   0.9693 -0.7464790E-01 1.207460 
1 1 1  -18   10    5 o   63.104   0.9666  4054.78  114.547  4168.39  140.810  3832.50  196.960   64.477   1.0919   61.730   1.5953 2.746075 1.933233 
1 1 1  -18   10    6 o   61.979   0.9353  3859.80  109.627  3866.20  134.744  3847.27  188.545   62.095   1.0850   61.862   1.5239 0.2329292 1.870692 
1 1 1  -18   10    7 o   19.439   0.6020  391.539   21.875  419.330   27.116  339.749   37.017   20.467   0.6624   18.411   1.0053 2.056526 1.203940 
1 1 1  -18   10    8 o   28.755   0.6034  823.518   33.052  812.839   40.798  843.910   56.377   28.493   0.7159   29.017   0.9714 -0.5244312 1.206758 
1 1 1  -18   10    9 o   49.763   0.7829  2459.54   74.086  2407.20   91.098  2561.78  127.318   49.011   0.9294   50.514   1.2602 -1.503784 1.565841 
1 1 1  -18   10   10 f   35.125   0.6462  1236.86   43.075  1237.89   53.125  1234.89   73.597   35.158   0.7555   35.092   1.0486 0.6624222E-01 1.292455 
1 1 1  -18   10   11 o   30.322   0.6337  937.016   35.920  876.267   62.142  967.497   44.019   29.560   1.0511   31.085   0.7081 -1.524752 1.267363 
1 1 1  -18   10   12 o   43.645   0.7519  1946.70   61.255  1807.25  106.038  2016.54   75.043   42.425   1.2497   44.865   0.8363 -2.439766 1.503740 
1 1 1  -18   10   13 o   11.582   0.6454  133.608   14.030  136.920   24.660  132.023   17.061   11.683   1.0554   11.481   0.7430 0.2016973 1.290705 
1 1 1  -18   10   14 o   28.825   0.6123  844.757   33.011  798.816   57.221  867.673   40.414   28.216   1.0140   29.433   0.6865 -1.217834 1.224546 
1 1 1  -18   10   15 o   31.351   0.6283  1001.51   36.802  940.930   63.818  1031.69   45.046   30.612   1.0424   32.090   0.7019 -1.477968 1.256633 
1 1 1  -18   10   16 f   16.641   0.5652  275.380   17.694  284.228   31.021  271.114   21.542   16.831   0.9216   16.452   0.6547 0.3792248 1.130438 
1 1 1  -18   10   17 o   28.759   0.5897  828.814   32.029  831.498   55.320  827.461   39.283   28.780   0.9611   28.738   0.6835 0.4265022E-01 1.179324 
1 1 1  -18   10   18 o   13.922   0.5806  197.261   15.244  185.669   25.969  203.355   18.829   13.598   0.9549   14.246   0.6609 -0.6482697 1.161274 
1 1 1  -18   10   19 o   46.964   0.7518  2206.09   66.692  2255.45  115.663  2181.51   81.628   47.312   1.2223   46.616   0.8755 0.6964226 1.503550 
1 1 1  -18   10   20 o   10.902   0.6479  122.431   13.067  111.195   22.847  127.893   15.930   10.510   1.0869   11.293   0.7053 -0.7831583 1.295702 
1 1 1  -18   10   21 o   18.812   0.5515  357.120   19.457  349.586   33.858  360.835   23.775   18.651   0.9077   18.973   0.6265 -0.3224201 1.102939 
1 1 1  -18   10   22 o   33.807   0.6403  1166.54   40.555  1097.92   69.948  1201.29   49.775   33.013   1.0594   34.601   0.7193 -1.587894 1.280509 
1 1 1  -18   10   23 o   40.573   0.6886  1655.30   52.716  1660.20   91.183  1652.84   64.607   40.575   1.1236   40.570   0.7962 0.5809784E-02 1.377148 
1 1 1  -18   10   24 f   33.491   0.6239  1126.91   39.425  1129.55   68.202  1125.58   48.316   33.492   1.0182   33.491   0.7213 0.8163452E-03 1.247806 
1 1 1  -18   10   25 o   28.032   0.5769  783.283   30.624  810.169   52.999  769.807   37.523   28.368   0.9341   27.696   0.6774 0.6715546 1.153895 
1 1 1  -18   10   26 o   21.192   0.4561  450.542   19.324  464.616   27.553  436.918   27.110   21.518   0.6402   20.866   0.6496 0.6523094 0.9121059 
1 1 1  -18   10   27 o   16.346   0.4636  267.760   15.120  272.448   22.231  263.724   20.625   16.477   0.6746   16.214   0.6360 0.2628078 0.9271391 
1 1 1  -18   10   28 o   18.882   0.4587  357.626   17.314  371.350   24.895  344.770   24.096   19.233   0.6472   18.532   0.6501 0.7014198 0.9173359 
1 1 1  -18   10   29 o   12.489   0.5069  155.702   12.607  177.325   18.650  137.511   17.106   13.283   0.7020   11.695   0.7314 1.588343 1.013769 
1 1 1  -18   10   30 o   16.037   0.4674  258.578   14.961  279.646   21.273  237.958   21.045   16.686   0.6374   15.388   0.6838 1.298932 0.9348511 
1 1 1  -18   10   31 o   30.531   0.4974  937.254   30.370  931.680   42.944  942.831   42.956   30.440   0.7054   30.623   0.7014 -0.1825829 0.9947358 
1 1 1  -18   10   32 o   6.3834   1.0101   47.788   11.703   29.236   22.623   54.567   13.675   5.4160   1.7933   7.3507   0.9302 -1.934737 2.020165 
1 1 1  -18   10   33 o   7.3918   0.9881   62.593   12.282   45.703   23.788   68.732   14.341   6.5300   1.7749   8.2536   0.8688 -1.723547 1.976139 
1 1 1  -18   10   34 f   13.899   0.6082  195.698   15.916  193.066   27.521  197.020   19.510   13.805   0.9968   13.992   0.6972 -0.1866627 1.216402 
1 1 1  -18   10   35 o   27.432   0.6859  762.361   37.614  756.876   53.883  767.575   52.530   27.330   0.9858   27.534   0.9539 -0.2039738 1.371751 
1 1 1  -18   10   36 o   22.802   0.5614  520.196   24.411  509.323   30.127  540.982   41.654   22.490   0.6698   23.114   0.9010 -0.6239567 1.122715 
1 1 1  -18   10   37 o   12.550   0.6327  164.419   14.932  175.548   18.611  144.314   25.015   13.195   0.7052   11.905   1.0506 1.290530 1.265374 
1 1 1  -18   10   38 o   28.694   0.5942  826.352   32.489  809.150   40.069  859.368   55.512   28.316   0.7075   29.073   0.9547 -0.7569942 1.188306 
1 1 1  -18   10   39 o   3.9882   0.9764   15.054   9.5587   11.974   13.405   18.239   13.634   3.7319   1.3700   4.2445   1.3915 -0.5126348 1.952754 
1 1 1  -18   10   40 o   22.325   0.4785  504.081   21.362  500.133   30.198  508.036   30.224   22.236   0.6790   22.413   0.6743 -0.1767788 0.9569095 
1 1 1  -18   10   41 o   8.6908   0.8443   76.116   13.332   72.822   15.708   84.603   25.213   8.4309   0.9316   8.9507   1.4084 -0.5197763 1.688634 
1 1 1  -18   10   42 o   10.818   0.8336  123.304   17.673  128.379   23.138  116.198   27.379   11.139   1.0386   10.497   1.3042 0.6424589 1.667212 
1 1 1  -18   10   43 o   6.3387   1.0578   39.355   12.432   29.691   14.738   63.192   23.146   5.1796   1.3926   7.4979   1.5927 -2.318302 2.115611 
1 1 1  -18   10   44 f   2.9700   0.9455  -5.7279   11.769  -6.7132   17.519  -4.9176   15.887   3.0124   1.3617   2.9276   1.3123 0.8482552E-01 1.891074 
1 1 1  -18   10   45 o   5.0547   1.1964   29.099   14.174   27.827   19.065   30.670   21.195   4.9484   1.6466   5.1610   1.7363 -0.2126212 2.392900 
1 1 1  -18   10   46 o   4.4164   1.1021   20.320   13.497   32.128   17.127   0.9683   21.926   5.2332   1.5359   3.5996   1.5811 1.633553 2.204286 
1 1 1  -18   10   47 o   8.1298   0.9867   77.026   14.513   80.121   17.847   70.986   24.935   8.6409   1.0327   7.6187   1.6815 1.022226 1.973312 
1 1 1  -18   10   48 o   3.6307   1.0347   9.8610   12.353   18.406   15.063  -7.6904   21.588   4.0707   1.4582   3.1908   1.4685 0.8798816 2.069483 
1 1 1  -18   10   49 o   12.973   0.7137  185.585   17.260  189.006   21.139  178.741   29.897   13.369   0.7906   12.577   1.1885 0.7917519 1.427455 
1 1 1  -18   11    1 o   28.052   0.6354  776.952   33.749  824.063   58.767  753.769   41.225   28.669   1.0249   27.436   0.7513 1.233498 1.270792 
1 1 1  -18   11    2 o   33.313   0.6750  1103.65   42.329  1137.63   74.090  1087.19   51.574   33.679   1.1000   32.948   0.7827 0.7309151 1.349996 
1 1 1  -18   11    3 o   31.453   0.7548  992.270   47.428  987.844   68.600  996.323   65.646   31.384   1.0929   31.523   1.0412 -0.1386681 1.509518 
1 1 1  -18   11    4 o   42.962   0.7424  1862.43   60.309  1887.23   74.342  1814.69  103.142   43.403   0.8564   42.522   1.2128 0.8809471 1.484704 
1 1 1  -18   11    5 f   10.044   0.7962  108.722   14.793  129.505   18.957   76.360   23.656   11.370   0.8336   8.7185   1.3567 2.651734 1.592340 
1 1 1  -18   11    6 o   21.442   0.6016  466.185   24.704  481.030   31.051  440.581   40.779   21.919   0.7083   20.965   0.9725 0.9534855 1.203139 
1 1 1  -18   11    7 o   18.719   0.5699  344.583   20.490  329.154   25.373  373.505   34.739   18.131   0.6997   19.306   0.8997 -1.175079 1.139737 
1 1 1  -18   11    8 o   10.810   0.6461  109.768   13.486   89.817   16.635  148.022   23.034   9.4678   0.8785   12.152   0.9477 -2.684618 1.292254 
1 1 1  -18   11    9 o   30.844   0.6069  942.294   35.771  917.524   44.181  989.427   60.945   30.270   0.7298   31.417   0.9699 -1.147217 1.213817 
1 1 1  -18   11   10 o   44.812   0.7324  2004.67   62.341  1984.95   76.769  2042.85  106.828   44.509   0.8624   45.115   1.1840 -0.6055069 1.464743 
1 1 1  -18   11   11 o   26.830   0.5817  722.433   29.638  725.181   36.606  717.205   50.499   26.912   0.6801   26.747   0.9440 0.1643829 1.163484 
1 1 1  -18   11   12 o   30.793   0.6237  954.214   36.116  939.628   62.624  961.483   44.209   30.603   1.0232   30.983   0.7134 -0.3799400 1.247340 
1 1 1  -18   11   13 o   19.251   0.5644  365.706   20.524  388.726   35.931  354.558   25.004   19.687   0.9126   18.815   0.6645 0.8719864 1.128844 
1 1 1  -18   11   14 o   29.367   0.6177  878.703   33.895  825.713   58.766  905.120   41.493   28.677   1.0246   30.058   0.6902 -1.380455 1.235418 
1 1 1  -18   11   15 o   8.0996   0.7570   65.109   11.509   68.203   20.329   63.649   13.962   8.2334   1.2346   7.9658   0.8764 0.2676253 1.513995 
1 1 1  -18   11   16 o   35.252   0.6581  1264.82   43.414  1196.73   75.186  1298.88   53.174   34.507   1.0894   35.998   0.7386 -1.491383 1.316190 
1 1 1  -18   11   17 o   11.023   0.6368  121.837   13.172  122.351   23.052  121.588   16.050   11.033   1.0446   11.013   0.7287 0.2022457E-01 1.273663 
1 1 1  -18   11   18 o   12.063   0.6093  147.263   13.652  142.857   24.139  149.334   16.553   11.921   1.0124   12.206   0.6781 -0.2848568 1.218548 
1 1 1  -18   11   19 o   36.591   0.6539  1341.24   45.188  1357.90   78.219  1332.89   55.361   36.732   1.0647   36.450   0.7594 0.2828598 1.307799 
1 1 1  -18   11   20 o   15.472   0.5550  235.634   16.355  255.335   28.249  225.700   20.060   15.941   0.8860   15.003   0.6685 0.9383307 1.109934 
1 1 1  -18   11   21 o   7.9534   0.7197   60.768   10.992   74.134   18.999   54.044   13.476   8.5757   1.1077   7.3312   0.9191 1.244520 1.439383 
1 1 1  -18   11   22 o   13.109   0.4637  172.940   12.110  181.695   16.696  163.221   17.592   13.462   0.6201   12.756   0.6896 0.7065840 0.9274135 
1 1 1  -18   11   23 o   14.306   0.4535  205.954   12.927  217.832   17.886  192.967   18.703   14.741   0.6067   13.870   0.6742 0.8707733 0.9069782 
1 1 1  -18   11   24 o   35.043   0.6370  1224.68   41.983  1204.17   51.094  1267.32   73.662   34.630   0.7377   35.456   1.0388 -0.8253784 1.274091 
1 1 1  -18   11   25 o   25.017   0.5923  646.454   27.439  677.526   33.511  583.242   47.798   25.984   0.6448   24.051   0.9937 1.933132 1.184588 
1 1 1  -18   11   26 o   31.292   0.4993  983.473   31.226  1028.19   44.185  938.855   44.136   32.006   0.6903   30.579   0.7217 1.427292 0.9986512 
1 1 1  -18   11   27 o   41.549   0.5740  1736.76   47.672  1796.83   67.315  1676.31   67.524   42.274   0.7962   40.823   0.8270 1.451065 1.147984 
1 1 1  -18   11   28 o   15.385   0.4733  237.527   14.554  245.137   21.011  230.509   20.179   15.621   0.6725   15.149   0.6660 0.4725904 0.9465151 
1 1 1  -18   11   29 o   19.773   0.4626  392.473   18.281  398.885   26.432  386.594   25.310   19.926   0.6632   19.619   0.6450 0.3069935 0.9251684 
1 1 1  -18   11   30 o   8.5888   0.6182   75.517   10.446   62.067   15.122   87.791   14.446   7.8385   0.9646   9.3391   0.7734 -1.500698 1.236383 
1 1 1  -18   11   31 o   29.449   0.4901  871.899   28.864  871.677   40.778  872.122   40.862   29.445   0.6924   29.452   0.6937 -0.7219315E-02 0.9801546 
1 1 1  -18   11   32 o   9.4191   0.7666   89.124   13.055   91.836   24.533   88.053   15.419   9.4914   1.2924   9.3468   0.8248 0.1445837 1.533170 
1 1 1  -18   11   33 o   24.066   0.5797  577.006   26.185  604.482   46.246  564.041   31.768   24.449   0.9458   23.683   0.6707 0.7664852 1.159440 
1 1 1  -18   11   34 o   13.524   0.6172  187.087   15.671  177.837   26.986  191.793   19.248   13.245   1.0188   13.804   0.6972 -0.5599174 1.234489 
1 1 1  -18   11   35 o   21.965   0.5643  488.384   23.545  491.465   29.120  482.568   40.011   22.098   0.6589   21.832   0.9163 0.2658596 1.128618 
1 1 1  -18   11   36 o   7.2616   0.8517   53.663   11.695   50.638   14.646   58.988   19.429   7.0560   1.0378   7.4673   1.3506 -0.4113116 1.703311 
1 1 1  -18   11   37 o   15.999   0.5975  268.728   17.926  290.896   22.387  229.113   29.927   16.991   0.6588   15.007   0.9971 1.984630 1.195089 
1 1 1  -18   11   38 o   3.5548   0.9301   8.8198   9.3012   0.4161   13.135   17.272   13.173   2.9559   1.2606   4.1537   1.3680 -1.197715 1.860267 
1 1 1  -18   11   39 o   15.935   0.4908  257.057   15.625  246.137   22.252  267.676   21.944   15.596   0.7134   16.274   0.6742 -0.6783552 0.9815968 
1 1 1  -18   11   40 o   7.6233   0.7348   59.734   11.145   59.617   15.024   59.876   16.620   7.6255   0.9851   7.6210   1.0904 0.4553795E-02 1.469514 
1 1 1  -18   11   41 o   4.0084   1.0719   9.4109   11.378   2.4455   13.710   24.820   20.391   3.1011   1.3035   4.9156   1.7019 -1.814462 2.143732 
1 1 1  -18   11   42 o   13.071   0.6729  171.588   16.113  165.186   19.112  187.322   29.961   12.733   0.7505   13.409   1.1171 -0.6764317 1.345837 
1 1 1  -18   11   43 o   6.5283   1.0535   49.041   12.723   52.216   15.092   41.240   23.657   7.0741   1.0667   5.9825   1.8171 1.091622 2.107063 
1 1 1  -18   11   44 o   6.5651   1.1480   50.530   14.858   53.797   19.129   45.563   23.590   6.9214   1.4292   6.2088   1.7970 0.7125993 2.296032 
1 1 1  -18   11   45 o   16.086   0.7219  274.424   23.000  277.905   30.643  269.934   34.807   16.269   0.9418   15.902   1.0944 0.3669157 1.443801 
1 1 1  -18   11   46 o   3.9670   1.1284   12.501   13.903   17.450   18.101   5.3808   21.710   4.1827   1.5809   3.7514   1.6107 0.4313056 2.256890 
1 1 1  -18   11   47 o   5.6082   0.9371   36.579   11.861   60.438   16.784   12.777   16.764   7.4334   1.1289   3.7829   1.4959 3.650483 1.874126 
1 1 1  -18   11   48 o   12.653   0.6050  170.055   15.285  158.248   21.491  182.140   21.743   12.186   0.8818   13.121   0.8286 -0.9350176 1.210005 
1 1 1  -18   12    1 o   44.978   0.7708  2014.52   65.636  2074.69  113.547  1984.33   80.437   45.457   1.2489   44.499   0.9038 0.9583855 1.541661 
1 1 1  -18   12    2 o   34.622   0.6750  1177.18   44.236  1275.88   77.431  1129.36   53.897   35.665   1.0855   33.578   0.8026 2.087227 1.349997 
1 1 1  -18   12    3 o   11.631   0.7163  141.580   15.676  156.745   19.787  116.020   25.688   12.510   0.7909   10.752   1.1946 1.758198 1.432673 
1 1 1  -18   12    4 o   21.656   0.6045  475.266   25.018  489.043   31.337  451.048   41.548   22.100   0.7090   21.212   0.9794 0.8883114 1.209043 
1 1 1  -18   12    5 o   20.442   0.5870  416.010   23.117  409.153   28.912  428.162   38.489   20.214   0.7152   20.669   0.9311 -0.4547348 1.174038 
1 1 1  -18   12    6 o   18.780   0.5849  352.564   21.172  350.538   26.569  356.088   35.043   18.710   0.7100   18.849   0.9296 -0.1387119 1.169712 
1 1 1  -18   12    7 o   45.748   0.7517  2093.86   65.267  2082.49   80.389  2115.85  111.794   45.587   0.8817   45.908   1.2176 -0.3208542 1.503305 
1 1 1  -18   12    8 o   19.971   0.5665  393.003   21.901  374.891   27.407  425.000   36.428   19.349   0.7082   20.593   0.8845 -1.244606 1.133070 
1 1 1  -18   12    9 o   45.941   0.7490  2113.84   65.335  2105.77   80.538  2129.38  111.736   45.837   0.8785   46.046   1.2133 -0.2090111 1.497990 
1 1 1  -18   12   10 o   45.425   0.7366  2055.77   63.680  2022.99   78.475  2118.98  108.969   44.922   0.8735   45.928   1.1863 -1.005466 1.473183 
1 1 1  -18   12   11 o   37.611   0.7731  1421.74   58.101  1389.49   83.388  1452.16   80.999   37.192   1.1210   38.030   1.0649 -0.8377724 1.546232 
1 1 1  -18   12   12 o   22.115   0.6493  490.653   28.679  490.321   41.644  490.953   39.552   22.106   0.9419   22.124   0.8939 -0.1796532E-01 1.298571 
1 1 1  -18   12   13 o   16.744   0.5812  282.807   18.251  276.232   31.746  286.053   22.306   16.590   0.9568   16.899   0.6600 -0.3083496 1.162321 
1 1 1  -18   12   14 o   38.319   0.6786  1469.07   49.121  1488.69   85.017  1459.23   60.182   38.487   1.1045   38.151   0.7887 0.3357887 1.357210 
1 1 1  -18   12   15 o   17.819   0.5686  323.803   19.066  302.072   32.535  335.169   23.529   17.347   0.9378   18.291   0.6432 -0.9442959 1.137155 
1 1 1  -18   12   16 f   37.734   0.6727  1433.17   47.873  1420.56   82.661  1439.53   58.724   37.582   1.0997   37.887   0.7750 -0.3047829 1.345369 
1 1 1  -18   12   17 o   11.994   0.6060  142.980   13.698  148.684   23.969  140.213   16.693   12.163   0.9853   11.826   0.7058 0.3368988 1.212036 
1 1 1  -18   12   18 o   39.807   0.6930  1610.02   51.716  1544.48   89.558  1642.81   63.345   39.154   1.1437   40.461   0.7828 -1.307056 1.385916 
1 1 1  -18   12   19 o   18.764   0.5685  359.634   19.945  335.699   34.471  371.680   24.454   18.273   0.9432   19.255   0.6350 -0.9827843 1.137073 
1 1 1  -18   12   20 o   18.423   0.5549  343.488   19.155  332.938   33.302  348.705   23.417   18.196   0.9151   18.649   0.6278 -0.4529610 1.109742 
1 1 1  -18   12   21 f   38.541   0.5436  1491.01   41.898  1474.66   58.728  1507.95   59.791   38.326   0.7662   38.755   0.7714 -0.4290848 1.087223 
1 1 1  -18   12   22 o   13.622   0.4497  185.939   12.238  183.580   16.855  188.569   17.797   13.532   0.6228   13.713   0.6489 -0.1811380 0.8994357 
1 1 1  -18   12   23 o   30.116   0.4821  910.007   29.028  905.790   40.565  914.433   41.558   30.046   0.6751   30.187   0.6883 -0.1409702 0.9641222 
1 1 1  -18   12   24 o   30.402   0.4924  928.515   29.919  962.179   42.191  894.464   42.433   30.959   0.6814   29.845   0.7109 1.114365 0.9847218 
1 1 1  -18   12   25 o   20.076   0.4511  404.388   18.110  395.958   25.574  412.868   25.650   19.866   0.6437   20.287   0.6322 -0.4209652 0.9022037 
1 1 1  -18   12   26 o   34.936   0.5209  1226.04   36.389  1240.28   51.284  1211.61   51.640   35.141   0.7297   34.730   0.7435 0.4114189 1.041714 
1 1 1  -18   12   27 o   6.0003   0.8122   37.975   9.3969   31.603   14.097   43.070   12.606   5.4680   1.3068   6.5326   0.9649 -1.064581 1.624434 
1 1 1  -18   12   28 o   13.403   0.4917  180.295   13.172  187.574   19.058  173.638   18.225   13.662   0.6975   13.145   0.6933 0.5169172 0.9834078 
1 1 1  -18   12   29 o   25.020   0.4718  628.949   23.604  643.437   33.559  614.765   33.205   25.306   0.6631   24.734   0.6712 0.5717049 0.9435118 
1 1 1  -18   12   30 o   11.292   0.5220  128.238   11.781  135.037   16.837  121.717   16.489   11.587   0.7266   10.998   0.7496 0.5883827 1.043965 
1 1 1  -18   12   31 o   22.474   0.5658  501.267   23.941  531.028   42.136  487.078   29.093   22.933   0.9187   22.015   0.6608 0.9183235 1.131617 
1 1 1  -18   12   32 o   3.8575   1.0526   9.2490   10.170   14.812   20.616   7.4600   11.691   4.4282   1.6839   3.2867   1.2637 1.141454 2.105297 
1 1 1  -18   12   33 o   5.0095   1.0702   26.210   11.023   23.032   20.730   27.462   13.016   4.9308   1.7155   5.0881   1.2802 -0.1572442 2.140476 
1 1 1  -18   12   34 o   12.243   0.7005  152.013   17.116  150.696   24.983  153.178   23.495   12.187   1.0250   12.299   0.9552 -0.1115999 1.401049 
1 1 1  -18   12   35 o   16.155   0.5662  263.341   17.510  262.727   21.805  264.457   29.384   16.152   0.6750   16.159   0.9092 -0.6826401E-02 1.132405 
1 1 1  -18   12   36 o   17.504   0.6074  311.435   19.499  313.445   23.371  306.831   35.370   17.640   0.6624   17.367   1.0183 0.2728500 1.214801 
1 1 1  -18   12   37 o   16.231   0.5968  247.851   18.094  217.623   21.493  321.415   33.529   14.680   0.7321   17.783   0.9427 -3.103297 1.193582 
1 1 1  -18   12   38 o   3.1516   0.9316   2.1678   10.003   7.0465   13.001  -4.9092   15.659   3.3463   1.3193   2.9570   1.3157 0.3893604 1.863199 
1 1 1  -18   12   39 o   6.6937   1.0477   50.790   12.846   54.921   15.264   40.757   23.787   7.3126   1.0437   6.0747   1.8169 1.237864 2.095358 
1 1 1  -18   12   40 o   18.155   0.6156  334.189   20.616  330.387   24.721  342.875   37.361   18.059   0.6845   18.251   1.0235 -0.1928310 1.231277 
1 1 1  -18   12   41 o   6.8323   1.0415   54.257   12.861   59.218   15.244   42.007   23.957   7.5738   1.0064   6.0908   1.8238 1.482986 2.083050 
1 1 1  -18   12   42 o   8.0415   0.9129   66.991   12.869   63.932   15.103   75.096   24.586   7.8680   0.9598   8.2150   1.5533 -0.3469892 1.825876 
1 1 1  -18   12   43 o   17.345   0.6229  311.530   20.019  313.556   24.217  307.160   35.574   17.537   0.6904   17.153   1.0370 0.3846359 1.245819 
1 1 1  -18   12   44 o   14.716   0.6653  227.856   17.699  230.316   21.065  221.950   32.639   14.991   0.7026   14.441   1.1301 0.5499649 1.330669 
1 1 1  -18   12   45 o   14.830   0.6324  233.678   18.169  213.570   28.752  247.047   23.444   14.198   1.0125   15.462   0.7581 -1.264071 1.264877 
1 1 1  -18   12   46 o   15.070   0.7000  229.830   19.613  275.479   36.120  210.742   23.357   15.937   1.1332   14.204   0.8222 1.732829 1.400071 
1 1 1  -18   12   47 o   4.6156   1.2025   18.896   13.769   42.808   25.907   9.4832   16.254   5.6807   1.9196   3.5504   1.4487 2.130294 2.404927 
1 1 1  -18   12   48 o   10.102   0.6783  110.725   13.674  116.975   19.184  104.269   19.496   10.423   0.9203   9.7807   0.9967 0.6424379 1.356572 
1 1 1  -18   13    1 o   27.432   0.6253  736.661   32.602  810.257   56.758  700.423   39.827   28.421   0.9985   26.442   0.7531 1.978966 1.250671 
1 1 1  -18   13    2 o   29.060   0.6408  828.711   35.137  899.975   61.929  794.881   42.670   29.951   1.0338   28.169   0.7574 1.782078 1.281574 
1 1 1  -18   13    3 o   33.652   0.6591  1141.00   42.090  1153.43   52.048  1117.52   71.551   33.932   0.7669   33.372   1.0720 0.5603027 1.318120 
1 1 1  -18   13    4 o   38.878   0.7033  1523.45   51.842  1539.70   64.039  1492.55   88.306   39.199   0.8168   38.557   1.1451 0.6424065 1.406607 
1 1 1  -18   13    5 o   23.998   0.5992  583.240   27.406  597.922   34.180  556.808   45.861   24.434   0.6994   23.562   0.9732 0.8717556 1.198472 
1 1 1  -18   13    6 o   50.318   0.9345  2545.88   94.032  2563.28  134.409  2529.20  131.598   50.485   1.3312   50.152   1.3120 0.3327293 1.869064 
1 1 1  -18   13    7 o   17.630   0.6809  312.336   23.962  299.960   34.515  323.851   33.292   17.290   0.9981   17.970   0.9264 -0.6795578 1.361745 
1 1 1  -18   13    8 o   46.927   0.8839  2213.87   82.941  2254.26  118.535  2175.11  116.095   47.346   1.2518   46.508   1.2481 0.8378220 1.767711 
1 1 1  -18   13    9 o   27.751   0.6905  773.973   38.258  749.331   55.162  796.811   53.105   27.321   1.0095   28.181   0.9422 -0.8592587 1.380904 
1 1 1  -18   13   10 o   19.028   0.6504  363.063   24.718  367.075   35.998  359.484   34.000   19.126   0.9411   18.930   0.8980 0.1958847 1.300794 
1 1 1  -18   13   11 o   18.706   0.6475  351.624   24.163  342.354   35.188  359.895   33.239   18.469   0.9526   18.942   0.8774 -0.4724312 1.295097 
1 1 1  -18   13   12 o   36.540   0.7563  1340.51   55.251  1383.85   79.370  1299.75   76.958   37.113   1.0693   35.967   1.0698 1.145519 1.512607 
1 1 1  -18   13   13 o   27.626   0.6800  768.537   37.452  724.224   54.062  809.428   51.932   26.852   1.0066   28.399   0.9143 -1.546568 1.359902 
1 1 1  -18   13   14 o   14.001   0.6011  200.139   15.766  186.530   27.132  207.077   19.372   13.626   0.9956   14.375   0.6738 -0.7487679 1.202150 
1 1 1  -18   13   15 o   14.848   0.5867  223.676   16.365  213.970   28.215  228.596   20.090   14.593   0.9667   15.103   0.6651 -0.5092182 1.173432 
1 1 1  -18   13   16 o   29.454   0.6130  884.630   33.759  832.285   58.463  910.814   41.349   28.768   1.0161   30.141   0.6859 -1.372847 1.225965 
1 1 1  -18   13   17 o   6.6389   0.9037   51.691   10.662   30.152   18.674   62.109   12.987   5.4126   1.6078   7.8653   0.8256 -2.452663 1.807396 
1 1 1  -18   13   18 o   16.386   0.5713  277.605   17.289  247.977   30.186  292.071   21.092   15.702   0.9612   17.070   0.6178 -1.367643 1.142620 
1 1 1  -18   13   19 o   36.395   0.6538  1326.27   44.982  1350.21   77.823  1314.26   55.122   36.608   1.0629   36.183   0.7617 0.4249382 1.307688 
1 1 1  -18   13   20 o   11.037   0.6212  121.381   12.992  125.713   22.453  119.201   15.929   11.175   1.0047   10.899   0.7308 0.2760963 1.242323 
1 1 1  -18   13   21 o   12.889   0.5736  164.105   14.054  175.659   24.318  158.311   17.221   13.216   0.9200   12.562   0.6854 0.6538992 1.147255 
1 1 1  -18   13   22 o   19.599   0.4366  385.271   17.105  386.688   23.800  383.758   24.600   19.638   0.6060   19.561   0.6288 0.7658958E-01 0.8732766 
1 1 1  -18   13   23 o   8.5388   0.5624   74.586   9.4315   83.805   12.758   63.477   14.005   9.1360   0.6982   7.9416   0.8818 1.194407 1.124741 
1 1 1  -18   13   24 o   3.2345   0.8532   7.6017   7.5367   3.9702   10.576   11.349   10.743   2.9269   1.1779   3.5420   1.2348 -0.6151137 1.706487 
1 1 1  -18   13   25 o   27.530   0.4754  760.873   26.159  794.784   37.068  727.230   36.921   28.143   0.6586   26.916   0.6858 1.226542 0.9508410 
1 1 1  -18   13   26 o   2.7575   0.8176  -3.6783   8.1451   8.6549   12.500 -12.7800   10.738   3.4531   1.3116   2.0618   0.9766 1.391357 1.635251 
1 1 1  -18   13   27 o   9.4188   0.5709   88.442   10.701  101.124   16.017   78.218   14.381   10.023   0.7990   8.8142   0.8158 1.209228 1.141857 
1 1 1  -18   13   28 o   11.951   0.5054  143.673   12.048  142.639   17.670  144.570   16.469   11.908   0.7420   11.993   0.6866 -0.8540440E-01 1.010895 
1 1 1  -18   13   29 o   19.347   0.4615  376.828   17.817  351.809   25.374  401.160   25.024   18.709   0.6781   19.986   0.6261 -1.276655 0.9229310 
1 1 1  -18   13   30 o   9.9486   0.5476   99.641   10.885  105.590   15.522   93.884   15.268   10.242   0.7577   9.6550   0.7907 0.5871897 1.095162 
1 1 1  -18   13   31 o   4.6085   1.0410   22.358   10.768   10.031   20.817   26.861   12.582   4.1784   1.6623   5.0387   1.2536 -0.8603063 2.082063 
1 1 1  -18   13   32 o   35.426   0.6461  1246.42   43.328  1337.08   75.623  1202.11   52.866   36.312   1.0413   34.540   0.7653 1.771122 1.292272 
1 1 1  -18   13   33 o   7.2678   0.9580   60.357   13.001   33.216   19.866   80.686   17.193   5.6085   1.6565   8.9270   0.9630 -3.318499 1.916070 
1 1 1  -18   13   34 o   14.549   0.6184  202.533   16.420  187.375   19.265  242.781   31.393   13.637   0.7064   15.461   1.0152 -1.824004 1.236786 
1 1 1  -18   13   35 o   9.4377   0.8203   90.033   15.483   90.033   15.483   0.0000   0.0000   9.4377   0.8203  ?   ?       ?      ? 
1 1 1  -18   13   36 o   21.720   0.6662  475.491   28.940  475.491   28.940   0.0000   0.0000   21.720   0.6662  ?   ?       ?      ? 
1 1 1  -18   13   37 o   7.1922   1.0264   65.083   12.904   77.526   15.223   33.327   24.320   8.7383   0.8711   5.6460   1.8588 3.092287 2.052794 
1 1 1  -18   13   38 o   7.6824   1.0061   71.322   12.866   80.701   15.091   46.361   24.618   8.9077   0.8471   6.4571   1.8252 2.450644 2.012171 
1 1 1  -18   13   39 o   8.6437   0.9800   91.705   13.533  105.364   15.957   56.708   25.542   10.183   0.7835   7.1043   1.7965 3.078839 1.959949 
1 1 1  -18   13   40 o   13.572   0.6567  181.051   16.529  168.670   19.670  210.806   30.492   12.873   0.7640   14.272   1.0683 -1.398994 1.313383 
1 1 1  -18   13   41 o   5.5342   0.9640   33.172   10.586   27.989   14.110   39.846   16.012   5.0477   1.3649   6.0206   1.3616 -0.9728932 1.927942 
1 1 1  -18   13   42 o   5.7549   1.0957   32.858   11.812   26.592   13.779   50.223   22.938   4.9065   1.3580   6.6033   1.7198 -1.696850 2.191337 
1 1 1  -18   13   43 o   8.0591   0.9118   68.445   12.816   65.752   15.028   75.626   24.543   7.9523   0.9449   8.1659   1.5597 -0.2135201 1.823557 
1 1 1  -18   13   44 o   13.802   0.6640  199.346   17.042  198.452   20.638  201.263   30.211   13.875   0.7437   13.730   1.1001 0.1443624 1.327965 
1 1 1  -18   13   45 f   8.3476   0.8128   73.014   13.364   90.836   21.153   61.175   17.241   9.1676   1.1537   7.5276   1.1452 1.640057 1.625537 
1 1 1  -18   13   46 o   8.1173   1.0544   75.745   15.103   80.861   28.236   73.695   17.874   7.9933   1.8085   8.2414   1.0844 -0.2481685 2.108722 
1 1 1  -18   13   47 o   10.078   0.9040  116.646   16.545  110.193   29.594  119.579   19.955   9.6017   1.5411   10.554   0.9453 -0.9526949 1.807913 
1 1 1  -18   14    1 o   28.105   0.6450  795.811   34.098  782.477   59.067  802.475   41.759   27.912   1.0581   28.298   0.7378 -0.3857918 1.289929 
1 1 1  -18   14    2 o   41.434   0.8445  1727.02   69.931  1701.71  100.366  1750.91   97.493   41.134   1.2200   41.735   1.1680 -0.6003342 1.688956 
1 1 1  -18   14    3 o   8.8362   0.9552   77.322   16.628   85.990   26.364   71.596   21.428   9.2371   1.4271   8.4354   1.2701 0.8016768 1.910427 
1 1 1  -18   14    4 o   5.5227   1.2399   27.910   14.965   40.378   25.308   21.207   18.556   6.2748   1.8736   4.7706   1.6245 1.504172 2.479778 
1 1 1  -18   14    5 f   24.377   0.7053  595.981   34.282  603.163   50.637  589.903   46.580   24.509   1.0330   24.245   0.9606 0.2641335 1.410661 
1 1 1  -18   14    6 o   20.294   0.7020  413.752   28.299  410.752   42.489  416.144   37.938   20.224   1.0505   20.365   0.9314 -0.1416340 1.403954 
1 1 1  -18   14    7 o   30.735   0.7210  948.215   44.288  955.494   64.018  941.534   61.333   30.846   1.0377   30.624   1.0014 0.2216988 1.442089 
1 1 1  -18   14    8 o   38.384   0.7867  1480.50   60.371  1485.20   86.600  1476.06   84.204   38.441   1.1264   38.327   1.0985 0.1136131 1.573379 
1 1 1  -18   14    9 o   35.919   0.6557  1299.53   44.769  1310.29   55.424  1279.32   75.944   36.154   0.7665   35.685   1.0641 0.4696922 1.311422 
1 1 1  -18   14   10 o   14.014   0.5894  201.165   15.784  212.633   19.937  181.900   25.840   14.567   0.6843   13.461   0.9598 1.106768 1.178769 
1 1 1  -18   14   11 o   33.220   0.6274  1112.64   39.593  1124.33   49.013  1090.68   67.170   33.491   0.7317   32.949   1.0193 0.5419006 1.254746 
1 1 1  -18   14   12 f   39.763   0.6812  1587.55   51.424  1586.61   63.441  1589.36   87.811   39.773   0.7975   39.753   1.1045 0.1982498E-01 1.362307 
1 1 1  -18   14   13 o   22.698   0.5483  513.532   23.853  505.645   29.644  528.015   40.172   22.462   0.6599   22.934   0.8758 -0.4723682 1.096563 
1 1 1  -18   14   14 o   21.731   0.5325  460.583   22.295  428.096   27.597  521.632   37.830   20.666   0.6677   22.797   0.8297 -2.131290 1.065022 
1 1 1  -18   14   15 o   38.245   0.6679  1454.31   48.459  1520.04   83.751  1421.22   59.415   38.858   1.0776   37.632   0.7894 1.226368 1.335854 
1 1 1  -18   14   16 o   26.016   0.5811  679.040   28.511  681.374   49.389  677.873   34.916   26.032   0.9486   26.001   0.6715 0.3177834E-01 1.162202 
1 1 1  -18   14   17 o   8.0898   0.7273   64.554   11.223   70.286   19.341   61.644   13.781   8.3477   1.1584   7.8319   0.8798 0.5158429 1.454662 
1 1 1  -18   14   18 f   14.059   0.5756  199.653   15.161  195.299   26.431  201.788   18.508   13.933   0.9485   14.185   0.6524 -0.2521095 1.151218 
1 1 1  -18   14   19 o   5.1581   0.9444   30.030   9.9762   16.409   17.248   36.878   12.230   4.3537   1.5603   5.9626   1.0646 -1.608989 1.888842 
1 1 1  -18   14   20 o   25.772   0.5701  663.167   27.766  679.250   48.133  655.145   33.993   25.987   0.9261   25.557   0.6650 0.4293976 1.140133 
1 1 1  -18   14   21 f   30.462   0.6155  952.404   35.107  877.092   60.254  991.113   43.197   29.499   1.0213   31.426   0.6873 -1.926586 1.231023 
1 1 1  -18   14   22 o   24.286   0.4530  592.031   21.989  597.427   30.615  586.281   31.603   24.402   0.6273   24.170   0.6538 0.2321129 0.9060419 
1 1 1  -18   14   23 o   45.201   0.5991  2054.61   54.159  2037.12   75.966  2072.69   77.234   45.006   0.8440   45.395   0.8507 -0.3891258 1.198300 
1 1 1  -18   14   24 o   10.360   0.4971  107.927   10.234  109.334   13.774  106.193   15.292   10.438   0.6598   10.282   0.7436 0.1558418 0.9941286 
1 1 1  -18   14   25 o   21.337   0.4564  457.117   19.476  455.480   27.563  458.750   27.523   21.299   0.6471   21.375   0.6438 -0.7674599E-01 0.9127712 
1 1 1  -18   14   26 o   24.792   0.4657  617.364   23.091  628.050   32.692  606.726   32.618   25.007   0.6537   24.577   0.6636 0.4298267 0.9314789 
1 1 1  -18   14   27 o   12.235   0.5106  151.200   12.437  139.583   17.978  161.862   17.223   11.778   0.7632   12.691   0.6785 -0.9134302 1.021240 
1 1 1  -18   14   28 o   12.488   0.5133  156.917   12.807  155.260   18.479  158.449   17.766   12.423   0.7438   12.553   0.7077 -0.1304951 1.026629 
1 1 1  -18   14   29 o   8.4727   0.6627   72.374   11.194   70.971   15.174   74.050   16.582   8.3856   0.9048   8.5598   0.9686 -0.1742544 1.325406 
1 1 1  -18   14   30 o   29.789   0.6162  897.673   34.800  887.538   59.383  902.974   42.947   29.618   1.0025   29.960   0.7167 -0.3415642 1.232345 
1 1 1  -18   14   31 f   13.480   0.6681  185.714   17.041  177.641   28.933  190.002   21.087   13.228   1.0936   13.733   0.7678 -0.5047445 1.336202 
1 1 1  -18   14   32 o   7.3741   1.1280   58.516   16.213   46.770   22.888   70.345   22.969   6.5898   1.7187   8.1584   1.4614 -1.568628 2.255998 
1 1 1  -18   14   33 o   15.924   0.9552  256.963   30.420  256.963   30.420   0.0000   0.0000   15.924   0.9552  ?   ?       ?      ? 
1 1 1  -18   14   34 o   16.910   0.6643  287.937   22.467  287.937   22.467   0.0000   0.0000   16.910   0.6643  ?   ?       ?      ? 
1 1 1  -18   14   35 o   20.462   0.6606  421.820   27.035  421.820   27.035   0.0000   0.0000   20.462   0.6606  ?   ?       ?      ? 
1 1 1  -18   14   36 o   14.905   0.6903  224.178   20.579  224.178   20.579   0.0000   0.0000   14.905   0.6903  ?   ?       ?      ? 
1 1 1  -18   14   37 o   9.3509   0.6507   88.019   12.076   80.618   15.916   98.062   18.540   8.8983   0.8943   9.8035   0.9456 -0.9052582 1.301488 
1 1 1  -18   14   38 o   11.843   0.5617  140.781   13.195  118.331   17.698  168.875   19.798   10.787   0.8204   12.900   0.7674 -2.112907 1.123348 
1 1 1  -18   14   39 o   11.678   0.5663  138.553   13.195  134.240   17.940  143.635   19.475   11.486   0.7810   11.870   0.8203 -0.3845434 1.132622 
1 1 1  -18   14   40 o   16.960   0.4953  292.279   16.784  294.117   23.267  290.283   24.235   17.022   0.6834   16.898   0.7171 0.1239300 0.9906011 
1 1 1  -18   14   41 o   10.594   0.5962  114.623   12.597  108.948   17.051  121.444   18.693   10.312   0.8268   10.877   0.8593 -0.5648527 1.192438 
1 1 1  -18   14   42 o   8.1146   0.9398   72.118   13.157   72.907   15.515   70.098   24.823   8.3918   0.9244   7.8373   1.6365 0.5544062 1.879509 
1 1 1  -18   14   43 o   17.546   0.6067  304.834   19.844  281.256   23.689  360.292   36.331   16.557   0.7154   18.535   0.9801 -1.977747 1.213402 
1 1 1  -18   14   44 o   3.4399   1.0070   6.9854   11.041   11.408   12.877  -5.2978   21.459   3.5399   1.3345   3.3398   1.5086 0.2001424 2.014091 
1 1 1  -18   14   45 f   10.451   0.9342  130.212   16.038  103.934   30.086  140.643   18.956   9.2939   1.6805   11.608   0.8165 -2.313748 1.868329 
1 1 1  -18   14   46 o   8.6555   0.9192   74.429   14.700  115.043   28.233   59.323   17.218   9.9875   1.4134   7.3236   1.1755 2.663897 1.838370 
1 1 1  -18   14   47 o   3.3138   1.0278   2.8847   13.019 -21.8220   26.989   10.377   14.863   3.1490   1.5073   3.4785   1.3976 -0.3295538 2.055507 
1 1 1  -18   15    1 o   10.783   0.6968  114.545   13.996  122.767   25.216  110.885   16.825   11.050   1.1410   10.516   0.8000 0.5336466 1.393544 
1 1 1  -18   15    2 o   21.783   0.7046  474.831   30.637  502.584   45.102  451.054   41.746   22.371   1.0081   21.195   0.9848 1.175787 1.409268 
1 1 1  -18   15    3 o   28.219   0.7250  800.657   40.804  788.172   59.705  811.600   55.894   28.008   1.0659   28.431   0.9830 -0.4233074 1.449934 
1 1 1  -18   15    4 o   10.402   0.6861  107.899   13.955  105.245   17.841  112.079   22.397   10.243   0.8709   10.562   1.0603 -0.3192053 1.372124 
1 1 1  -18   15    5 o   33.843   0.6505  1154.65   41.916  1166.59   52.013  1132.51   70.791   34.113   0.7624   33.573   1.0543 0.5398598 1.301035 
1 1 1  -18   15    6 f   11.742   0.6486  132.818   14.908  111.411   18.882  168.246   24.291   10.537   0.8960   12.946   0.9381 -2.409490 1.297278 
1 1 1  -18   15    7 o   36.742   0.6681  1361.77   46.646  1376.36   57.762  1334.41   79.089   37.050   0.7795   36.435   1.0853 0.6147270 1.336273 
1 1 1  -18   15    8 o   29.534   0.6028  873.182   34.054  868.528   42.318  881.733   57.360   29.436   0.7188   29.631   0.9679 -0.1947536 1.205628 
1 1 1  -18   15    9 o   39.983   0.6854  1596.79   52.260  1576.46   64.593  1635.32   88.918   39.643   0.8147   40.324   1.1026 -0.6809731 1.370892 
1 1 1  -18   15   10 o   34.056   0.6297  1156.00   40.975  1136.51   50.717  1192.63   69.531   33.665   0.7533   34.448   1.0092 -0.7828484 1.259339 
1 1 1  -18   15   11 o   41.915   0.7061  1769.01   56.105  1775.52   69.183  1756.50   95.892   42.063   0.8224   41.767   1.1479 0.2955780 1.412116 
1 1 1  -18   15   12 o   6.9117   0.8184   46.434   10.749   33.265   13.706   67.471   17.323   5.6346   1.2491   8.1889   1.0577 -2.554239 1.636747 
1 1 1  -18   15   13 o   22.444   0.5526  505.153   23.605  504.391   29.192  506.593   40.124   22.431   0.6507   22.456   0.8934 -0.2467728E-01 1.105238 
1 1 1  -18   15   14 o   2.9791   0.8919  -3.3068   9.0951  -9.5336   11.261   8.3768   15.425   2.2655   1.0490   3.6927   1.4426 -1.427180 1.783706 
1 1 1  -18   15   15 o   32.211   0.6020  1035.00   36.918  1018.77   45.519  1066.20   63.108   31.867   0.7142   32.556   0.9692 -0.6891842 1.203950 
1 1 1  -18   15   16 o   12.059   0.6043  141.214   13.787  161.133   24.403  131.874   16.710   12.655   0.9642   11.463   0.7288 1.191270 1.208661 
1 1 1  -18   15   17 o   19.566   0.5563  382.468   20.621  390.518   35.543  378.384   25.318   19.708   0.9017   19.425   0.6517 0.2835064 1.112584 
1 1 1  -18   15   18 o   18.420   0.5528  338.814   19.327  346.514   33.197  334.866   23.771   18.566   0.8940   18.274   0.6504 0.2921562 1.105595 
1 1 1  -18   15   19 o   35.371   0.6474  1256.94   43.257  1263.44   74.695  1253.66   53.059   35.406   1.0548   35.337   0.7508 0.6906509E-01 1.294739 
1 1 1  -18   15   20 o   20.353   0.5413  406.371   21.013  448.263   36.322  385.298   25.762   21.111   0.8603   19.596   0.6573 1.515070 1.082661 
1 1 1  -18   15   21 o   16.506   0.5562  276.276   17.294  266.516   29.712  281.276   21.267   16.268   0.9132   16.743   0.6351 -0.4745960 1.112344 
1 1 1  -18   15   22 o   19.521   0.5566  386.454   20.456  372.261   35.172  393.710   25.146   19.231   0.9145   19.811   0.6347 -0.5797291 1.113106 
1 1 1  -18   15   23 o   11.405   0.4873  131.113   11.056  136.775   15.089  124.548   16.246   11.675   0.6462   11.136   0.7295 0.5392962 0.9745266 
1 1 1  -18   15   24 o   5.6753   0.7550   32.864   8.3127   24.193   11.226   43.389   12.369   4.7922   1.1793   6.5584   0.9430 -1.766226 1.509945 
1 1 1  -18   15   25 o   25.316   0.4668  642.162   23.602  612.026   32.397  676.249   34.456   24.685   0.6562   25.947   0.6640 -1.261507 0.9335231 
1 1 1  -18   15   26 o   24.007   0.4718  579.122   22.636  580.342   31.410  577.803   32.651   24.035   0.6534   23.978   0.6809 0.5730247E-01 0.9436668 
1 1 1  -18   15   27 o   9.4492   0.8087   90.511   13.495   90.443   15.755   90.696   26.147   9.4742   0.8315   9.4242   1.3872 0.5003452E-01 1.617320 
1 1 1  -18   15   28 o   6.7918   0.9437   45.390   11.899   37.533   14.574   61.102   20.610   5.9646   1.2611   7.6190   1.4042 -1.654493 1.887420 
1 1 1  -18   15   29 f   6.7594   0.9067   40.326   11.420   25.374   13.638   75.413   20.891   4.9081   1.3480   8.6106   1.2131 -3.702521 1.813496 
1 1 1  -18   15   30 o   9.8257   0.8830   98.292   17.319  107.096   24.947   90.101   24.063   10.255   1.2164   9.3967   1.2804 0.8579626 1.766081 
1 1 1  -18   15   31 o   20.859   0.6811  440.388   28.407  442.932   40.598  437.949   39.762   20.916   0.9705   20.802   0.9558 0.1141071 1.362114 
1 1 1  -18   15   32 o   12.053   0.7727  148.103   18.545  152.292   25.305  143.243   27.257   12.248   1.0330   11.858   1.1493 0.3905315 1.545354 
1 1 1  -18   15   33 o   10.482   0.7705  110.881   16.153  110.881   16.153   0.0000   0.0000   10.482   0.7705  ?   ?       ?      ? 
1 1 1  -18   15   34 o   4.2204   0.9822   17.965   11.279   28.611   12.703 -21.6923   24.517   5.1818   1.2419   3.2589   1.5221 1.922889 1.964434 
1 1 1  -18   15   35 o   10.853   0.7643  118.091   14.498  115.772   16.760  124.983   28.896   10.700   0.7832   11.007   1.3126 -0.3070946 1.528527 
1 1 1  -18   15   36 o   7.5832   0.7623   59.388   11.408   62.095   15.178   55.874   17.295   7.8006   0.9728   7.3658   1.1740 0.4347410 1.524673 
1 1 1  -18   15   37 o   16.531   0.5021  277.353   16.523  285.112   22.510  268.289   24.331   16.793   0.6702   16.268   0.7478 0.5246601 1.004189 
1 1 1  -18   15   38 o   3.3389   0.9505   1.6973   10.061  -6.9001   12.819   15.492   16.238   2.5433   1.1556   4.1346   1.5094 -1.591284 1.900971 
1 1 1  -18   15   39 o   8.3229   0.7110   70.603   11.727   58.688   15.739   85.474   17.583   7.5328   1.0447   9.1130   0.9647 -1.580184 1.422001 
1 1 1  -18   15   40 o   5.5074   0.9643   33.422   10.536   33.212   14.269   33.674   15.623   5.4996   1.3150   5.5153   1.4107 -0.1567030E-01 1.928558 
1 1 1  -18   15   41 o   3.7403   0.9836   11.471   9.9733   6.1668   13.414   18.028   14.914   3.2747   1.3235   4.2060   1.4555 -0.9312894 1.967244 
1 1 1  -18   15   42 o   4.7654   0.9940   25.378   10.087   25.672   13.485   25.004   15.199   4.7939   1.3494   4.7369   1.4598 0.5698681E-01 1.987935 
1 1 1  -18   15   43 o   5.7589   1.0966   33.210   12.156   23.703   14.333   57.571   22.945   4.5761   1.4189   6.9416   1.6725 -2.365483 2.193276 
1 1 1  -18   15   44 o   13.940   0.6532  194.492   16.986  178.083   20.275  233.124   31.110   13.106   0.7735   14.774   1.0529 -1.667833 1.306437 
1 1 1  -18   15   45 o   5.9147   1.1458   43.908   13.843   46.739   17.375   38.988   22.905   6.2966   1.4142   5.5328   1.8031 0.7637420 2.291539 
1 1 1  -18   15   46 o   7.6512   1.0948   71.082   14.794   70.456   27.934   71.326   17.441   7.2386   1.9040   8.0638   1.0814 -0.8252926 2.189698 
1 1 1  -18   16    1 o   40.291   0.7127  1592.91   54.693  1756.71   94.807  1511.20   66.958   41.779   1.1346   38.802   0.8628 2.977024 1.425412 
1 1 1  -18   16    2 o   19.092   0.5932  367.400   21.900  372.324   27.746  359.263   35.667   19.271   0.7199   18.913   0.9429 0.3582840 1.186314 
1 1 1  -18   16    3 o   52.418   0.8309  2763.09   82.652  2756.01  101.877  2776.73  141.376   52.376   0.9726   52.460   1.3475 -0.8471298E-01 1.661770 
1 1 1  -18   16    4 o   38.291   0.6870  1471.24   50.193  1466.97   62.237  1479.20   84.891   38.238   0.8138   38.344   1.1070 -0.1058502 1.373912 
1 1 1  -18   16    5 o   18.518   0.5731  338.219   20.560  321.834   25.756  367.004   34.138   17.917   0.7188   19.119   0.8928 -1.202648 1.146143 
1 1 1  -18   16    6 o   38.208   0.6784  1459.04   49.569  1440.77   61.483  1492.96   83.787   37.894   0.8113   38.523   1.0875 -0.6287766 1.356757 
1 1 1  -18   16    7 o   12.817   0.5857  161.362   14.597  150.858   18.341  179.512   24.108   12.264   0.7477   13.370   0.9016 -1.105292 1.171308 
1 1 1  -18   16    8 o   16.457   0.5735  276.042   18.118  288.103   22.919  255.946   29.583   16.953   0.6760   15.961   0.9267 0.9913454 1.147052 
1 1 1  -18   16    9 o   9.1094   0.6880   79.912   12.256   66.638   15.496  102.090   20.030   8.1427   0.9515   10.076   0.9939 -1.933544 1.375956 
1 1 1  -18   16   10 o   23.221   0.5635  540.966   25.087  540.371   31.299  542.036   41.953   23.216   0.6741   23.227   0.9031 -0.1167297E-01 1.126940 
1 1 1  -18   16   11 o   10.393   0.6268  105.726   12.583   98.485   15.636  119.030   21.194   9.9057   0.7893   10.880   0.9740 -0.9738398 1.253674 
1 1 1  -18   16   12 o   18.382   0.5510  342.213   19.227  349.152   23.842  329.309   32.512   18.662   0.6388   18.102   0.8980 0.5602398 1.102046 
1 1 1  -18   16   13 o   39.320   0.6674  1537.07   50.059  1497.05   61.713  1614.07   85.594   38.612   0.7991   40.029   1.0692 -1.416096 1.334812 
1 1 1  -18   16   14 o   16.367   0.5323  264.933   16.791  254.700   20.915  283.487   28.162   15.936   0.6562   16.798   0.8383 -0.8612232 1.064572 
1 1 1  -18   16   15 o   9.3500   0.6395   85.585   11.433   80.448   14.040   95.696   19.697   8.9508   0.7843   9.7492   1.0102 -0.7983150 1.278907 
1 1 1  -18   16   16 o   21.564   0.5274  456.755   21.786  433.845   26.859  500.819   37.250   20.800   0.6456   22.328   0.8342 -1.527540 1.054835 
1 1 1  -18   16   17 o   27.642   0.5963  774.518   31.045  747.499   53.379  788.328   38.163   27.251   0.9794   28.033   0.6807 -0.7815990 1.192693 
1 1 1  -18   16   18 o   47.263   0.7685  2266.35   68.367  2215.72  118.029  2291.92   83.870   46.792   1.2612   47.735   0.8785 -0.9436913 1.537010 
1 1 1  -18   16   19 o   13.635   0.6044  195.822   15.206  162.586   25.989  213.120   18.749   12.696   1.0235   14.574   0.6433 -1.877610 1.208874 
1 1 1  -18   16   20 o   17.453   0.5550  306.557   18.319  304.959   31.478  307.375   22.526   17.404   0.9043   17.502   0.6435 -0.9807587E-01 1.109922 
1 1 1  -18   16   21 f   33.786   0.6444  1168.77   40.972  1087.87   69.834  1211.23   50.595   32.840   1.0633   34.732   0.7284 -1.892048 1.288811 
1 1 1  -18   16   22 o   14.144   0.5864  205.811   15.937  183.283   25.625  220.021   20.352   13.485   0.9501   14.803   0.6874 -1.317340 1.172733 
1 1 1  -18   16   23 o   6.3976   0.9378   42.484   11.479   47.488   17.902   38.989   14.960   6.7096   1.3801   6.0856   1.2702 0.6240463 1.875655 
1 1 1  -18   16   24 o   21.475   0.5507  465.968   22.012  469.389   26.695  458.700   38.906   21.623   0.6173   21.327   0.9122 0.2966690 1.101393 
1 1 1  -18   16   25 o   21.716   0.5443  463.194   22.080  443.932   26.560  506.284   39.727   21.025   0.6316   22.406   0.8865 -1.381672 1.088511 
1 1 1  -18   16   26 o   8.8148   0.8662   87.663   12.939   99.241   15.674   62.892   22.926   9.9279   0.7894   7.7017   1.5422 2.226198 1.732451 
1 1 1  -18   16   27 o   28.935   0.6932  841.760   40.112  841.760   40.112   0.0000   0.0000   28.935   0.6932  ?   ?       ?      ? 
1 1 1  -18   16   28 o   3.5849   1.0211   4.6792   10.755   0.8116   13.144   12.516   18.710   2.9986   1.2692   4.1712   1.5998 -1.172610 2.042120 
1 1 1  -18   16   29 o   17.911   0.6785  324.731   24.279  340.824   34.238  308.454   34.433   18.363   0.9323   17.458   0.9862 0.9048138 1.357066 
1 1 1  -18   16   30 o   11.752   0.7044  143.032   15.661  129.724   26.183  150.447   19.543   11.289   1.1596   12.214   0.8000 -0.9245148 1.408819 
1 1 1  -18   16   31 o   21.405   0.5928  464.293   24.038  457.569   41.047  467.803   29.655   21.253   0.9657   21.558   0.6878 -0.3047371 1.185588 
1 1 1  -18   16   32 o   25.593   0.6925  663.794   35.385  611.853   49.114  719.852   51.024   24.546   1.0005   26.641   0.9576 -2.095400 1.384915 
1 1 1  -18   16   33 o   15.099   0.6443  229.245   17.414  226.979   20.447  235.229   33.226   15.009   0.6812   15.188   1.0938 -0.1798334 1.288547 
1 1 1  -18   16   34 o   23.140   0.5765  520.891   25.061  484.214   30.145  602.968   45.096   21.912   0.6879   24.368   0.9253 -2.456400 1.152990 
1 1 1  -18   16   35 o   4.8357   1.1507   17.651   11.566   11.742   13.104   38.484   24.603   3.6984   1.3551   5.9729   1.8601 -2.274490 2.301343 
1 1 1  -18   16   36 o   17.087   0.4942  295.074   16.846  291.017   22.955  299.809   24.799   16.967   0.6765   17.208   0.7205 -0.2418556 0.9883299 
1 1 1  -18   16   37 o   5.5186   0.8911   29.680   10.485   12.310   13.642   54.747   16.388   3.7579   1.3817   7.2793   1.1256 -3.521410 1.782190 
1 1 1  -18   16   38 o   3.6965   0.9792   8.2919   10.037   0.4387   12.817   20.748   16.141   2.8981   1.2408   4.4949   1.5152 -1.596812 1.958426 
1 1 1  -18   16   39 o   16.399   0.5045  273.294   16.503  271.383   22.492  275.522   24.288   16.346   0.6880   16.451   0.7382 -0.1050148 1.009082 
1 1 1  -18   16   40 o   6.6053   0.8431   45.618   10.808   37.869   14.225   56.202   16.624   5.8874   1.2469   7.3232   1.1350 -1.435848 1.686110 
1 1 1  -18   16   41 o   2.6172   0.8125 -15.6862   9.1730 -32.9404   11.882   9.7670   14.432   1.6604   0.8324   3.5740   1.3956 -1.913550 1.625005 
1 1 1  -18   16   42 f   10.932   0.5904  123.195   12.673   94.086   17.199  157.768   18.744   9.4931   0.9059   12.372   0.7575 -2.878490 1.180873 
1 1 1  -18   16   43 o   8.5278   0.8343   74.658   13.013   69.025   15.329   89.187   24.620   8.0971   0.9466   8.9586   1.3741 -0.8614721 1.668585 
1 1 1  -18   16   44 o   6.0878   1.1537   44.295   13.844   41.862   17.108   48.912   23.567   5.9556   1.4499   6.2200   1.7949 -0.2644734 2.307313 
1 1 1  -18   16   45 o   4.7664   0.9862   13.208   12.628 -12.0201   15.712   59.231   21.222   2.5659   1.2048   6.9668   1.5617 -4.400817 1.972414 
1 1 1  -18   16   46 o   4.6223   1.2281   21.097   13.549   42.398   27.847   14.490   15.508   5.4805   1.9803   3.7640   1.4531 1.716490 2.456249 
1 1 1  -18   17    1 o   32.720   0.6805  1084.09   41.483  1054.84   72.977  1098.06   50.421   32.359   1.1276   33.081   0.7621 -0.7222481 1.360989 
1 1 1  -18   17    2 o   17.233   0.6105  305.481   20.084  325.462   25.407  272.198   32.792   18.015   0.7052   16.451   0.9967 1.563475 1.220901 
1 1 1  -18   17    3 o   28.630   0.6114  817.550   33.594  803.471   41.802  843.223   56.449   28.301   0.7385   28.959   0.9746 -0.6579037 1.222847 
1 1 1  -18   17    4 o   23.107   0.5811  534.543   25.911  530.379   32.551  541.744   42.809   22.997   0.7077   23.218   0.9219 -0.2216682 1.162216 
1 1 1  -18   17    5 o   37.370   0.6798  1409.05   48.372  1420.58   60.002  1387.65   81.755   37.621   0.7975   37.120   1.1012 0.5007668 1.359647 
1 1 1  -18   17    6 o   7.8314   0.7835   60.400   12.100   53.981   15.599   70.097   19.172   7.3227   1.0651   8.3400   1.1494 -1.017213 1.567066 
1 1 1  -18   17    7 o   19.391   0.5542  371.197   20.764  354.582   25.923  400.944   34.686   18.804   0.6893   19.979   0.8681 -1.174929 1.108461 
1 1 1  -18   17    8 o   34.924   0.6493  1234.37   43.140  1253.85   53.566  1198.40   72.778   35.348   0.7577   34.501   1.0547 0.8470459 1.298676 
1 1 1  -18   17    9 o   12.774   0.5910  166.990   14.533  176.677   18.538  151.543   23.410   13.272   0.6984   12.275   0.9535 0.9963551 1.181952 
1 1 1  -18   17   10 o   21.248   0.5510  448.991   22.548  437.923   28.139  468.847   37.690   20.896   0.6733   21.600   0.8725 -0.7037926 1.102067 
1 1 1  -18   17   11 o   24.381   0.5587  595.071   26.096  590.564   32.479  603.280   43.835   24.265   0.6692   24.497   0.8947 -0.2311687 1.117316 
1 1 1  -18   17   12 o   9.2965   0.6627   86.190   11.924   84.055   14.988   89.871   19.680   9.1475   0.8192   9.4455   1.0418 -0.2980595 1.325312 
1 1 1  -18   17   13 o   20.055   0.5388  404.079   20.667  404.928   25.726  402.535   34.704   20.096   0.6401   20.013   0.8670 0.8209038E-01 1.077686 
1 1 1  -18   17   14 o   16.494   0.5520  281.066   17.134  299.034   21.330  248.377   28.770   17.271   0.6175   15.717   0.9153 1.554238 1.104093 
1 1 1  -18   17   15 o   9.1116   0.6559   82.232   11.476   79.116   14.228   88.032   19.412   8.8752   0.8016   9.3481   1.0383 -0.4728336 1.311703 
1 1 1  -18   17   16 o   11.905   0.5673  137.578   12.940  126.709   15.879  159.060   22.324   11.236   0.7066   12.575   0.8876 -1.339413 1.134557 
1 1 1  -18   17   17 o   31.518   0.5945  990.017   35.561  970.876   43.655  1027.77   61.309   31.097   0.7019   31.940   0.9598 -0.8430138 1.189048 
1 1 1  -18   17   18 f   9.5911   0.6903   96.517   12.355   81.288   20.753  104.878   15.377   8.9655   1.1574   10.217   0.7525 -1.251103 1.380509 
1 1 1  -18   17   19 o   35.522   0.6656  1292.51   44.322  1205.93   76.174  1336.82   54.497   34.561   1.1020   36.483   0.7469 -1.921036 1.331268 
1 1 1  -18   17   20 o   16.975   0.6348  290.266   21.533  280.224   30.720  299.966   30.192   16.684   0.9207   17.267   0.8743 -0.5833569 1.269636 
1 1 1  -18   17   21 o   14.946   0.6464  225.132   19.322  226.813   27.421  223.474   27.230   15.002   0.9139   14.891   0.9143 0.1108818 1.292762 
1 1 1  -18   17   22 o   15.796   0.6421  251.622   20.275  243.152   28.629  260.146   28.719   15.527   0.9219   16.064   0.8939 -0.5375004 1.284103 
1 1 1  -18   17   23 o   11.540   0.7024  134.462   16.207  130.587   22.605  138.562   23.249   11.369   0.9941   11.712   0.9926 -0.3422270 1.404813 
1 1 1  -18   17   24 o   3.9348   0.9487   7.7418   8.8048   0.1669   10.272   28.729   17.097   2.6276   1.1175   5.2419   1.5335 -2.614304 1.897449 
1 1 1  -18   17   25 o   15.452   0.5591  234.608   15.949  225.808   19.008  255.537   29.313   14.994   0.6339   15.911   0.9211 -0.9174109 1.118174 
1 1 1  -18   17   26 f   17.858   0.5452  311.598   18.166  295.962   21.791  347.216   32.890   17.164   0.6348   18.551   0.8865 -1.386829 1.090302 
1 1 1  -18   17   27 o   6.4662   0.8515   43.703   10.590   41.751   14.480   45.949   15.528   6.3104   1.1910   6.6220   1.2173 -0.3116708 1.703007 
1 1 1  -18   17   28 o   7.9836   0.7181   66.715   11.076   79.011   14.895   51.507   16.566   8.8500   0.8415   7.1172   1.1638 1.732738 1.436172 
1 1 1  -18   17   29 o   2.8221   0.8951 -10.4020   11.337 -33.4715   19.016   2.3191   14.121   2.4622   1.1993   3.1821   1.3292 -0.7199142 1.790271 
1 1 1  -18   17   30 o   12.272   0.7013  155.864   16.207  142.631   27.423  162.967   20.091   11.833   1.1588   12.711   0.7903 -0.8779545 1.402618 
1 1 1  -18   17   31 o   21.740   0.5926  480.070   24.542  470.045   41.347  485.524   30.494   21.527   0.9603   21.953   0.6945 -0.4254036 1.185169 
1 1 1  -18   17   32 o   6.5108   1.0377   36.586   11.656   27.912   13.199   67.316   24.844   5.1166   1.2901   7.9049   1.6257 -2.788366 2.075378 
1 1 1  -18   17   33 o   17.950   0.6143  332.368   20.029  341.073   23.970  312.227   36.462   18.399   0.6514   17.501   1.0417 0.8973389 1.228590 
1 1 1  -18   17   34 o   15.401   0.6070  228.628   17.370  210.060   20.649  273.555   32.119   14.420   0.7160   16.383   0.9803 -1.962987 1.213945 
1 1 1  -18   17   35 o   4.7779   0.9839   23.363   9.9555   17.929   12.932   31.268   15.598   4.1867   1.3541   5.3690   1.4279 -1.182276 1.967864 
1 1 1  -18   17   36 o   9.7102   0.6355   95.873   12.230   93.568   16.159   98.964   18.711   9.5860   0.8428   9.8344   0.9513 -0.2484217 1.270963 
1 1 1  -18   17   37 o   11.044   0.5861  122.790   12.854  110.464   16.998  139.254   19.645   10.408   0.8166   11.679   0.8410 -1.271043 1.172232 
1 1 1  -18   17   38 o   6.5771   0.8625   44.675   10.926   30.768   14.314   64.096   16.914   5.2942   1.3482   7.8600   1.0760 -2.565863 1.724926 
1 1 1  -18   17   39 o   11.225   0.5821  129.944   12.948  137.310   17.509  121.054   19.235   11.599   0.7547   10.850   0.8864 0.7495232 1.164195 
1 1 1  -18   17   40 o   3.3052   0.9066   5.3509   9.7493   16.251   12.534 -11.3458   15.513   3.9664   1.3352   2.6439   1.2267 1.322545 1.813144 
1 1 1  -18   17   41 o   3.9702   0.9953   15.294   9.8380   11.668   12.843   20.444   15.305   3.5835   1.3363   4.3569   1.4754 -0.7733691 1.990566 
1 1 1  -18   17   42 o   3.0322   0.8924   1.6600   9.2313  -5.4738   12.283   10.920   13.994   2.4911   1.1317   3.5733   1.3802 -1.082217 1.784785 
1 1 1  -18   17   43 o   6.4246   1.0416   47.999   12.127   48.395   14.168   46.912   23.454   6.7225   1.0538   6.1268   1.7971 0.5957394 2.083297 
1 1 1  -18   17   44 o   4.2425   1.0262   11.762   12.078  -6.3671   15.367   41.057   19.534   2.7373   1.2521   5.7476   1.6263 -3.010245 2.052432 
1 1 1  -18   17   45 f   5.5543   1.1656   36.482   13.513   27.597   16.698   53.346   23.004   4.7334   1.5394   6.3752   1.7507 -1.641776 2.331223 
1 1 1  -18   18    1 o   9.8990   0.7781   98.382   15.405   0.0000   0.0000   98.382   15.405  ?   ?    9.8990   0.7781      ?      ? 
1 1 1  -18   18    2 o   38.453   0.8058  1490.84   61.943  1502.48   89.095  1479.96   86.178   38.594   1.1543   38.312   1.1247 0.2818985 1.611609 
1 1 1  -18   18    3 o   10.088   0.6955  102.999   13.669  105.112   17.557   99.749   21.778   10.228   0.8583   9.9485   1.0946 0.2792511 1.390961 
1 1 1  -18   18    4 o   36.913   0.6670  1352.93   47.293  1309.60   58.729  1432.86   79.766   36.110   0.8132   37.715   1.0575 -1.604900 1.333997 
1 1 1  -18   18    5 o   5.0126   0.9987   26.866   10.878   34.777   14.123   15.329   17.056   5.7571   1.2614   4.2682   1.5487 1.488837 1.997390 
1 1 1  -18   18    6 o   18.910   0.5694  361.074   20.788  366.783   26.291  351.551   33.955   19.121   0.6875   18.698   0.9080 0.4230843 1.138869 
1 1 1  -18   18    7 o   24.957   0.5716  619.932   27.437  605.460   34.191  646.104   45.981   24.566   0.6959   25.349   0.9070 -0.7824554 1.143181 
1 1 1  -18   18    8 o   10.590   0.6256  113.300   12.948  115.500   16.720  110.004   20.463   10.725   0.7795   10.455   0.9787 0.2705870 1.251150 
1 1 1  -18   18    9 o   16.230   0.5528  261.987   17.394  254.615   21.897  274.595   28.634   15.931   0.6872   16.529   0.8662 -0.5979519 1.105662 
1 1 1  -18   18   10 o   15.362   0.5567  235.540   16.525  231.571   20.757  242.408   27.309   15.194   0.6831   15.530   0.8792 -0.3358173 1.113373 
1 1 1  -18   18   11 o   18.161   0.5511  335.049   19.033  344.283   23.696  318.261   31.950   18.530   0.6394   17.793   0.8978 0.7372093 1.102243 
1 1 1  -18   18   12 o   23.486   0.5448  546.795   24.588  529.351   30.552  578.867   41.426   22.973   0.6649   24.000   0.8631 -1.026083 1.089505 
1 1 1  -18   18   13 o   11.816   0.5764  136.829   13.120  128.237   16.258  152.871   22.215   11.303   0.7192   12.328   0.9009 -1.025116 1.152780 
1 1 1  -18   18   14 o   33.002   0.6130  1091.50   38.429  1083.05   47.353  1107.80   65.772   32.844   0.7209   33.159   0.9918 -0.3146133 1.226074 
1 1 1  -18   18   15 o   9.6398   0.6756   99.953   11.865  112.273   14.664   76.603   20.189   10.575   0.6933   8.7044   1.1597 1.870629 1.351135 
1 1 1  -18   18   16 o   15.035   0.5354  222.905   15.349  213.681   18.851  241.045   26.436   14.592   0.6459   15.478   0.8540 -0.8859510 1.070753 
1 1 1  -18   18   17 o   17.750   0.5333  313.527   17.950  307.323   22.014  325.835   31.006   17.503   0.6289   17.998   0.8614 -0.4946632 1.066514 
1 1 1  -18   18   18 o   17.576   0.5271  302.485   17.706  285.338   21.738  336.279   30.518   16.865   0.6445   18.288   0.8343 -1.423647 1.054281 
1 1 1  -18   18   19 o   11.405   0.7201  133.520   15.913  173.198   22.684   95.067   22.330   13.117   0.8647   9.6934   1.1518 3.423686 1.440278 
1 1 1  -18   18   20 o   18.084   0.6333  329.670   22.902  328.627   32.644  330.681   32.138   18.054   0.9040   18.114   0.8871 -0.5905914E-01 1.266607 
1 1 1  -18   18   21 o   31.005   0.7002  970.833   43.416  981.516   61.790  960.416   61.016   31.174   0.9911   30.837   0.9893 0.3363743 1.400348 
1 1 1  -18   18   22 f   12.555   0.6829  159.456   17.066  140.612   23.952  178.888   24.323   11.794   1.0154   13.316   0.9133 -1.522427 1.365735 
1 1 1  -18   18   23 o   12.158   0.6074  146.395   14.484  162.001   23.302  136.569   18.490   12.670   0.9196   11.646   0.7938 1.023291 1.214853 
1 1 1  -18   18   24 o   10.290   0.6646  106.419   13.418  109.476   21.265  104.396   17.296   10.403   1.0221   10.177   0.8498 0.2261639 1.329216 
1 1 1  -18   18   25 o   8.2569   0.6292   68.913   10.108   69.315   12.903   68.273   16.262   8.2969   0.7776   8.2169   0.9895 0.8006382E-01 1.258480 
1 1 1  -18   18   26 o   5.9116   0.8481   35.290   9.4939   29.705   12.016   44.568   15.487   5.3078   1.1640   6.5155   1.2337 -1.207683 1.696133 
1 1 1  -18   18   27 o   29.191   0.4919  855.915   28.694  824.346   39.572  890.913   41.666   28.625   0.6912   29.756   0.7001 -1.131004 0.9838536 
1 1 1  -18   18   28 o   11.180   0.7353  133.039   15.303  107.508   25.438  147.519   19.158   10.265   1.2391   12.096   0.7919 -1.830954 1.470552 
1 1 1  -18   18   29 o   28.039   0.6093  796.424   32.458  787.663   55.135  801.071   40.153   27.875   0.9890   28.203   0.7119 -0.3282814 1.218522 
1 1 1  -18   18   30 o   6.7067   1.0446   45.980   13.220   57.535   22.271   39.693   16.428   7.3176   1.5688   6.0957   1.3797 1.221819 2.089192 
1 1 1  -18   18   31 o   13.885   0.7441  197.174   20.390  202.422   26.965  190.168   31.158   14.123   0.9547   13.646   1.1416 0.4770317 1.488193 
1 1 1  -18   18   32 o   5.7604   1.2205   34.822   14.779   32.762   18.584   38.367   24.376   5.5303   1.5933   5.9905   1.8492 -0.4602342 2.440931 
1 1 1  -18   18   33 o   9.1806   0.8456   87.554   13.340   88.468   15.415   84.830   26.626   9.3431   0.8249   9.0181   1.4763 0.3249664 1.691104 
1 1 1  -18   18   34 o   4.8522   1.0670   26.453   11.257   31.171   12.788   10.207   23.730   5.3906   1.2152   4.3139   1.7542 1.076718 2.134005 
1 1 1  -18   18   35 o   5.6172   0.9563   33.125   10.626   25.305   13.916   44.062   16.458   4.8463   1.3731   6.3880   1.3313 -1.541708 1.912556 
1 1 1  -18   18   36 o   3.7501   0.9074   4.4019   9.8305 -11.7741   12.627   29.298   15.664   2.3221   1.0870   5.1780   1.4532 -2.855942 1.814808 
1 1 1  -18   18   37 o   8.3468   0.6834   71.096   11.348   65.494   15.130   78.300   17.157   7.9789   0.9481   8.7147   0.9844 -0.7357492 1.366743 
1 1 1  -18   18   38 o   7.4276   0.7609   57.943   11.051   60.281   14.396   54.590   17.241   7.6458   0.9415   7.2094   1.1957 0.4363890 1.521877 
1 1 1  -18   18   39 o   2.9472   0.8742   0.2673   9.3835   9.0624   12.240 -12.2720   14.614   3.3773   1.2943   2.5172   1.1755 0.8600693 1.748391 
1 1 1  -18   18   40 o   4.0387   1.0064   15.894   10.011   12.481   12.991   20.884   15.707   3.6630   1.3481   4.4144   1.4947 -0.7513838 2.012809 
1 1 1  -18   18   41 o   5.7917   0.8955   40.799   10.473   54.983   13.639   20.419   16.349   7.2350   0.9426   4.3485   1.5229 2.886472 1.790955 
1 1 1  -18   18   42 o   5.8880   0.9014   39.895   10.392   45.430   13.655   32.276   16.019   6.5247   1.0464   5.2513   1.4681 1.273439 1.802847 
1 1 1  -18   18   43 o   8.1690   0.6948   71.663   11.240   73.658   15.043   69.142   16.911   8.3403   0.9018   7.9977   1.0572 0.3425765 1.389619 
1 1 1  -18   18   44 o   16.053   0.6893  283.302   20.581  295.586   25.321  259.389   35.329   16.809   0.7532   15.297   1.1548 1.511895 1.378683 
1 1 1  -18   19    1 o   14.652   1.0438  216.206   30.588   0.0000   0.0000  216.206   30.588  ?   ?    14.652   1.0438      ?      ? 
1 1 1  -18   19    2 o   33.069   1.0852  1102.00   71.774  1102.00   71.774   0.0000   0.0000   33.069   1.0852  ?   ?       ?      ? 
1 1 1  -18   19    3 o   19.838   0.9678  395.969   38.397  395.969   38.397   0.0000   0.0000   19.838   0.9678  ?   ?       ?      ? 
1 1 1  -18   19    4 o   31.067   1.0522  972.172   65.376  972.172   65.376   0.0000   0.0000   31.067   1.0522  ?   ?       ?      ? 
1 1 1  -18   19    5 o   2.8291   0.8922  -6.5879   10.345  -1.7966   14.830 -11.1294   14.439   3.0557   1.3217   2.6026   1.1989 0.4531944 1.784492 
1 1 1  -18   19    6 f   32.153   0.7258  1040.13   46.646  1064.52   67.416  1017.73   64.608   32.512   1.0368   31.794   1.0160 0.7180424 1.451644 
1 1 1  -18   19    7 o   15.730   0.6576  249.103   20.626  245.588   30.245  252.159   28.202   15.623   0.9680   15.838   0.8904 -0.2151775 1.315187 
1 1 1  -18   19    8 o   9.4307   0.6858   90.303   12.688   94.035   16.615   85.081   19.653   9.6730   0.8588   9.1884   1.0695 0.4846363 1.371632 
1 1 1  -18   19    9 o   13.574   0.5819  185.480   15.424  186.739   19.816  183.546   24.570   13.640   0.7264   13.509   0.9094 0.1312265 1.163890 
1 1 1  -18   19   10 o   29.942   0.5940  891.535   34.182  867.443   42.526  935.514   57.457   29.396   0.7233   30.487   0.9423 -1.091036 1.187925 
1 1 1  -18   19   11 o   12.618   0.5770  157.872   14.185  150.984   17.947  169.340   23.155   12.262   0.7318   12.973   0.8924 -0.7110634 1.154088 
1 1 1  -18   19   12 f   19.731   0.5415  393.490   20.430  399.329   25.514  383.055   34.108   19.950   0.6394   19.512   0.8740 0.4386921 1.082968 
1 1 1  -18   19   13 o   9.2192   0.6414   83.735   11.345   79.384   14.009   92.022   19.335   8.8866   0.7882   9.5518   1.0121 -0.6651802 1.282852 
1 1 1  -18   19   14 o   20.854   0.5430  440.103   21.430  446.774   26.456  427.375   36.543   21.103   0.6268   20.606   0.8867 0.4968491 1.085914 
1 1 1  -18   19   15 o   13.956   0.5490  194.280   14.567  191.224   17.934  200.206   24.974   13.806   0.6495   14.106   0.8852 -0.3006325 1.097941 
1 1 1  -18   19   16 f   28.715   0.5861  835.767   31.700  849.705   38.966  808.487   54.512   29.098   0.6696   28.331   0.9620 0.7674694 1.172106 
1 1 1  -18   19   17 o   25.508   0.5611  655.090   26.997  656.680   33.102  651.932   46.653   25.578   0.6471   25.439   0.9170 0.1399002 1.122288 
1 1 1  -18   19   18 o   3.7154   0.9190   12.505   8.8530   18.113   10.689   0.2603   15.797   4.1811   1.2095   3.2498   1.3841 0.9312911 1.838061 
1 1 1  -18   19   19 o   10.935   0.5977  118.618   12.296  115.207   14.931  125.808   21.676   10.707   0.6973   11.163   0.9709 -0.4561262 1.195306 
1 1 1  -18   19   20 f   18.742   0.5650  356.148   20.201  344.978   33.856  362.323   25.173   18.493   0.9154   18.991   0.6627 -0.4983597 1.130098 
1 1 1  -18   19   21 o   22.960   0.5802  540.117   25.075  503.044   42.718  559.606   30.972   22.318   0.9570   23.601   0.6562 -1.282778 1.160356 
1 1 1  -18   19   22 o   6.5949   0.9039   48.237   11.146   33.936   17.911   57.276   14.239   5.6588   1.5410   7.5311   0.9454 -1.872229 1.807860 
1 1 1  -18   19   23 o   12.856   0.6140  168.271   15.308  159.800   24.544  173.663   19.584   12.574   0.9760   13.137   0.7454 -0.5631332 1.228067 
1 1 1  -18   19   24 o   20.986   0.6832  440.325   28.455  371.922   38.265  524.939   42.559   19.175   0.9978   22.797   0.9334 -3.621775 1.366323 
1 1 1  -18   19   25 o   38.666   0.7973  1514.61   61.517  1376.35   85.106  1665.89   89.023   36.807   1.1561   40.525   1.0984 -3.717789 1.594696 
1 1 1  -18   19   26 o   8.3261   0.6418   68.516   10.507   62.210   13.449   78.391   16.830   7.8502   0.8566   8.8020   0.9560 -0.9518657 1.283655 
1 1 1  -18   19   27 o   28.615   0.4917  822.076   28.107  781.434   38.608  867.904   40.998   27.865   0.6928   29.365   0.6981 -1.499847 0.9834744 
1 1 1  -18   19   28 o   14.875   0.6194  222.848   17.724  226.832   29.509  220.600   22.169   14.957   0.9865   14.793   0.7493 0.1638193 1.238776 
1 1 1  -18   19   29 o   5.8935   1.0853   37.464   12.634   35.585   20.936   38.540   15.844   5.7770   1.6989   6.0100   1.3510 -0.2329855 2.170563 
1 1 1  -18   19   30 o   6.9023   0.9975   49.974   13.087   55.557   20.855   46.346   16.809   7.1994   1.4972   6.6053   1.3186 0.5941586 1.995059 
1 1 1  -18   19   31 o   8.0769   0.9460   66.976   12.481   65.763   14.191   71.120   26.227   8.0539   0.8810   8.1000   1.6743 -0.4613876E-01 1.891941 
1 1 1  -18   19   32 o   15.214   0.6352  233.117   17.465  230.416   20.627  239.956   32.826   15.110   0.6826   15.317   1.0715 -0.2074900 1.270447 
1 1 1  -18   19   33 o   24.829   0.5976  615.734   27.611  597.446   33.200  656.756   49.724   24.312   0.6828   25.346   0.9809 -1.034412 1.195156 
1 1 1  -18   19   34 o   14.596   0.5174  214.680   15.025  204.338   20.065  227.882   22.670   14.205   0.7063   14.988   0.7563 -0.7823524 1.034801 
1 1 1  -18   19   35 o   3.3574   0.9524   6.5553   9.5848   6.9544   12.287   5.9349   15.319   3.2603   1.2834   3.4544   1.4076 -0.1940870 1.904893 
1 1 1  -18   19   36 o   12.440   0.5478  157.985   13.532  160.157   18.166  155.277   20.282   12.551   0.7237   12.329   0.8225 0.2220945 1.095538 
1 1 1  -18   19   37 o   9.8446   0.6166   99.328   12.005   98.531   15.821  100.410   18.432   9.8165   0.8058   9.8726   0.9335 -0.5608559E-01 1.233178 
1 1 1  -18   19   38 o   5.4374   0.9587   31.656   10.351   24.886   13.431   41.561   16.245   4.7513   1.3499   6.1236   1.3617 -1.372300 1.917396 
1 1 1  -18   19   39 o   9.8241   0.6243   98.937   12.166   92.695   16.032  107.413   18.682   9.4760   0.8459   10.172   0.9183 -0.6962833 1.248531 
1 1 1  -18   19   40 o   7.4783   0.8594   67.635   11.419   95.053   15.354   33.698   17.082   9.5800   0.8013   5.3766   1.5206 4.203435 1.718821 
1 1 1  -18   19   41 o   5.9539   0.9099   39.007   10.436   32.076   13.572   49.033   16.322   5.3090   1.2907   6.5987   1.2830 -1.289689 1.819876 
1 1 1  -18   19   42 o   11.779   0.5682  144.549   13.331  140.401   17.959  149.641   19.896   11.610   0.7734   11.948   0.8326 -0.3380766 1.136401 
1 1 1  -18   19   43 o   3.6707   0.9919   11.761   10.618   3.3632   14.954   20.299   15.078   3.1267   1.3395   4.2146   1.4632 -1.087923 1.983752 
1 1 1  -18   19   44 o   3.7774   1.0468   11.890   13.025   24.472   16.375  -9.7814   21.491   4.4769   1.5261   3.0778   1.4333 1.399137 2.093613 
1 1 1  -18   20    1 o   12.214   0.7025  146.302   15.247  159.109   29.869  141.789   17.731   12.546   1.1904   11.882   0.7461 0.6634865 1.404923 
1 1 1  -18   20    2 o   23.366   0.5870  549.469   26.482  551.303   33.393  546.361   43.471   23.434   0.7125   23.297   0.9330 0.1374321 1.173905 
1 1 1  -18   20    3 o   11.611   0.6358  135.132   14.463  133.121   18.602  138.205   22.999   11.509   0.8081   11.713   0.9818 -0.2038822 1.271586 
1 1 1  -18   20    4 o   15.169   0.5987  239.026   17.342  262.509   22.188  202.154   27.803   16.173   0.6860   14.166   0.9813 2.007065 1.197309 
1 1 1  -18   20    5 o   26.376   0.7109  698.394   37.501  698.394   37.501   0.0000   0.0000   26.376   0.7109  ?   ?       ?      ? 
1 1 1  -18   20    6 o   6.4545   1.3996   43.890   17.547   43.890   17.547   0.0000   0.0000   6.4545   1.3996  ?   ?       ?      ? 
1 1 1  -18   20    7 o   11.866   0.6880  140.667   16.227  152.461   24.673  131.676   21.542   12.298   1.0031   11.434   0.9420 0.8635902 1.376098 
1 1 1  -18   20    8 o   27.658   0.6830  769.966   37.738  788.713   54.918  753.193   51.945   27.973   0.9816   27.343   0.9499 0.6302967 1.365962 
1 1 1  -18   20    9 o   18.518   0.6413  344.769   23.700  353.151   34.828  337.539   32.345   18.725   0.9300   18.312   0.8831 0.4120808 1.282509 
1 1 1  -18   20   10 o   16.719   0.6391  281.493   21.325  280.909   31.187  282.005   29.225   16.699   0.9338   16.739   0.8729 -0.4025078E-01 1.278274 
1 1 1  -18   20   11 o   12.104   0.6582  146.946   15.902  158.566   23.380  136.944   21.692   12.548   0.9317   11.661   0.9301 0.8866854 1.316487 
1 1 1  -18   20   12 o   6.9166   0.9345   49.945   12.447   54.040   18.029   46.216   17.205   7.1972   1.3004   6.6360   1.3424 0.5611753 1.868976 
1 1 1  -18   20   13 o   8.4558   0.7797   72.562   13.104   64.291   18.721   80.508   18.350   7.9756   1.1736   8.9361   1.0267 -0.9604926 1.559348 
1 1 1  -18   20   14 o   26.610   0.5777  716.840   29.363  728.867   36.641  695.255   49.086   26.946   0.6799   26.273   0.9342 0.6730042 1.155384 
1 1 1  -18   20   15 o   17.501   0.5610  316.905   18.551  338.149   23.213  279.360   30.859   18.355   0.6323   16.648   0.9268 1.706972 1.121999 
1 1 1  -18   20   16 o   12.792   0.5655  162.086   13.916  155.588   17.286  174.052   23.458   12.443   0.6946   13.141   0.8926 -0.6970768 1.131004 
1 1 1  -18   20   17 o   13.019   0.5621  170.426   13.747  170.109   16.772  171.074   23.994   13.015   0.6443   13.024   0.9212 -0.8396149E-02 1.124146 
1 1 1  -18   20   18 f   23.622   0.5560  565.377   24.627  572.710   30.110  550.555   42.806   23.882   0.6304   23.362   0.9161 0.5199070 1.112066 
1 1 1  -18   20   19 o   27.929   0.5721  779.111   30.169  766.390   36.865  804.905   52.494   27.618   0.6674   28.240   0.9294 -0.6221466 1.144241 
1 1 1  -18   20   20 o   22.835   0.5593  519.263   24.322  543.832   41.708  506.603   29.939   23.218   0.8982   22.453   0.6667 0.7644634 1.118591 
1 1 1  -18   20   21 o   13.480   0.6008  187.400   15.343  169.164   25.560  197.672   19.184   12.936   0.9879   14.023   0.6840 -1.086998 1.201628 
1 1 1  -18   20   22 o   8.1705   0.8047   72.229   11.945   56.597   19.377   81.811   15.170   7.3326   1.3717   9.0085   0.8420 -1.675940 1.609499 
1 1 1  -18   20   23 o   23.951   0.5715  576.518   26.164  583.070   44.131  572.966   32.490   24.029   0.9183   23.872   0.6805 0.1565533 1.142953 
1 1 1  -18   20   24 o   13.182   0.6175  177.488   15.762  166.537   25.280  184.454   20.161   12.829   0.9853   13.535   0.7448 -0.7067204 1.235095 
1 1 1  -18   20   25 o   5.4799   1.0532   30.534   11.777   40.658   18.664   23.836   15.181   6.1642   1.5228   4.7956   1.4554 1.368583 2.106498 
1 1 1  -18   20   26 o   14.340   0.4903  205.181   13.951  193.642   18.414  220.726   21.373   13.874   0.6636   14.805   0.7218 -0.9305449 0.9805095 
1 1 1  -18   20   27 o   17.771   0.5706  320.754   19.713  310.522   31.577  327.288   25.235   17.517   0.9014   18.026   0.7000 -0.5092716 1.141230 
1 1 1  -18   20   28 o   25.543   0.5987  671.926   29.155  617.305   48.166  703.511   36.628   24.662   0.9765   26.424   0.6931 -1.762522 1.197477 
1 1 1  -18   20   29 o   12.145   0.6985  154.156   16.087  135.161   26.464  165.289   20.260   11.500   1.1506   12.790   0.7921 -1.290022 1.396903 
1 1 1  -18   20   30 o   17.830   0.6887  323.939   24.376  328.472   32.683  318.256   36.591   17.990   0.9084   17.670   1.0354 0.3207073 1.377388 
1 1 1  -18   20   31 o   14.182   0.6551  201.407   16.577  197.589   19.387  211.790   31.971   13.989   0.6929   14.375   1.1120 -0.3858852 1.310244 
1 1 1  -18   20   32 o   18.673   0.5999  343.141   20.515  327.145   24.265  383.227   38.412   17.992   0.6743   19.355   0.9923 -1.363106 1.199755 
1 1 1  -18   20   33 o   14.920   0.6218  210.896   16.986  189.662   19.901  267.876   32.600   13.680   0.7274   16.160   1.0087 -2.479383 1.243574 
1 1 1  -18   20   34 o   6.2035   0.8925   44.202   10.531   54.455   13.528   28.436   16.775   7.2912   0.9277   5.1158   1.5249 2.175344 1.784911 
1 1 1  -18   20   35 o   8.6344   0.6724   76.072   11.460   73.006   14.921   80.482   17.894   8.4404   0.8839   8.8285   1.0134 -0.3881111 1.344739 
1 1 1  -18   20   36 o   11.636   0.5623  137.543   13.032  130.024   17.494  146.917   19.533   11.287   0.7750   11.985   0.8149 -0.6979790 1.124587 
1 1 1  -18   20   37 f   12.538   0.5428  160.646   13.530  159.651   18.152  161.891   20.296   12.509   0.7255   12.567   0.8075 -0.5762005E-01 1.085599 
1 1 1  -18   20   38 o   11.292   0.5781  131.598   12.966  134.335   17.461  128.233   19.359   11.444   0.7629   11.140   0.8689 0.3044109 1.156297 
1 1 1  -18   20   39 o   11.127   0.5836  129.812   12.802  139.611   17.183  117.587   19.193   11.644   0.7378   10.610   0.9045 1.034513 1.167266 
1 1 1  -18   20   40 o   4.9762   0.9794   28.610   10.055   29.768   13.149   26.979   15.605   5.1177   1.2862   4.8348   1.4774 0.2829099 1.958829 
1 1 1  -18   20   41 o   13.083   0.5402  176.763   14.090  162.330   19.074  194.100   20.905   12.499   0.7630   13.666   0.7648 -1.167258 1.080373 
1 1 1  -18   20   42 o   7.2996   0.7608   57.708   11.031   55.395   14.657   60.729   16.754   7.1602   1.0235   7.4390   1.1261 -0.2787452 1.521691 
1 1 1  -18   20   43 o   3.1836   0.9391   1.7427   10.912 -12.3699   15.422   15.888   15.440   2.5051   1.1816   3.8620   1.4600 -1.356882 1.878234 
1 1 1  -18   21    1 o   21.744   0.6275  479.257   25.078  467.102   45.231  484.652   30.133   21.516   1.0511   21.973   0.6857 -0.4569454 1.255006 
1 1 1  -18   21    2 o   15.951   0.5974  261.540   18.371  280.351   23.589  232.547   29.286   16.709   0.7059   15.192   0.9639 1.517913 1.194716 
1 1 1  -18   21    3 o   5.1704   0.9673   28.988   10.754   39.685   14.227   14.728   16.426   6.1610   1.1977   4.1799   1.5193 1.981136 1.934600 
1 1 1  -18   21    4 o   9.2441   0.7214   90.669   12.622  106.522   16.445   67.940   19.690   10.294   0.7987   8.1942   1.2015 2.099871 1.442755 
1 1 1  -18   21    5 o   20.471   0.5769  431.326   22.574  459.547   28.599  384.685   36.766   21.398   0.6683   19.543   0.9406 1.855038 1.153846 
1 1 1  -18   21    6 o   40.122   0.8251  1618.56   66.206  1618.56   66.206   0.0000   0.0000   40.122   0.8251  ?   ?       ?      ? 
1 1 1  -18   21    7 o   12.136   0.7686  147.967   18.656  147.967   18.656   0.0000   0.0000   12.136   0.7686  ?   ?       ?      ? 
1 1 1  -18   21    8 o   20.596   0.6832  425.739   28.143  425.739   28.143   0.0000   0.0000   20.596   0.6832  ?   ?       ?      ? 
1 1 1  -18   21    9 o   8.3051   0.9121   69.421   15.149   69.421   15.149   0.0000   0.0000   8.3051   0.9121  ?   ?       ?      ? 
1 1 1  -18   21   10 f   4.1831   0.9815   16.777   9.9321   22.514   13.074   8.9465   15.273   4.6568   1.3349   3.7094   1.4393 0.9474065 1.963007 
1 1 1  -18   21   11 o   5.8459   0.9625   34.828   11.803   53.578   17.226   18.232   16.206   7.2757   1.1838   4.4160   1.5179 2.859736 1.924906 
1 1 1  -18   21   12 o   24.886   0.6446  623.970   32.079  633.888   45.867  614.472   44.882   25.079   0.9145   24.693   0.9088 0.3858910 1.289251 
1 1 1  -18   21   13 o   17.606   0.6160  312.403   21.685  305.167   30.779  319.535   30.556   17.401   0.8844   17.810   0.8578 -0.4090195 1.232074 
1 1 1  -18   21   14 o   15.376   0.6183  238.253   19.013  237.516   26.742  239.005   27.037   15.353   0.8709   15.400   0.8778 -0.4711342E-01 1.236541 
1 1 1  -18   21   15 o   14.994   0.6282  226.641   18.824  226.784   26.108  226.485   27.164   15.001   0.8702   14.986   0.9063 0.1478863E-01 1.256427 
1 1 1  -18   21   16 o   19.166   0.6138  370.654   23.500  385.342   32.950  355.449   33.525   19.557   0.8424   18.775   0.8928 0.7824860 1.227511 
1 1 1  -18   21   17 f   10.267   0.7155  106.266   14.656  102.279   19.907  110.984   21.656   10.060   0.9894   10.475   1.0337 -0.4143677 1.430938 
1 1 1  -18   21   18 o   17.524   0.6115  309.467   21.417  305.606   29.674  313.665   30.942   17.412   0.8521   17.636   0.8772 -0.2239037 1.222960 
1 1 1  -18   21   19 o   43.792   0.7207  1938.58   59.524  1935.84   72.934  1944.03  103.006   43.829   0.8320   43.754   1.1771 0.7497406E-01 1.441462 
1 1 1  -18   21   20 o   17.579   0.5388  304.862   17.941  292.519   21.882  330.180   31.340   17.063   0.6412   18.094   0.8660 -1.030439 1.077572 
1 1 1  -18   21   21 o   15.303   0.4711  237.680   14.278  263.227   19.647  209.086   20.786   16.190   0.6068   14.416   0.7209 1.773336 0.9422674 
1 1 1  -18   21   22 o   21.874   0.5804  476.902   23.948  498.763   41.870  466.273   29.194   22.215   0.9424   21.534   0.6779 0.6807461 1.160861 
1 1 1  -18   21   23 o   19.998   0.5706  406.748   21.770  391.385   36.398  415.305   27.164   19.675   0.9250   20.321   0.6684 -0.6454372 1.141209 
1 1 1  -18   21   24 o   7.3926   0.8899   61.303   11.897   42.036   19.176   73.362   15.170   6.2647   1.5411   8.5205   0.8902 -2.255734 1.779722 
1 1 1  -18   21   25 o   17.102   0.5848  297.500   19.366  285.945   31.275  304.685   24.664   16.809   0.9303   17.395   0.7089 -0.5854588 1.169639 
1 1 1  -18   21   26 o   18.983   0.7100  363.155   26.958   0.0000   0.0000  363.155   26.958  ?   ?    18.983   0.7100      ?      ? 
1 1 1  -18   21   27 o   32.303   0.6298  1060.15   38.848  1044.56   65.203  1068.74   48.370   32.057   1.0170   32.549   0.7430 -0.4918900 1.259508 
1 1 1  -18   21   28 o   9.7911   0.7169   96.512   13.934  105.933   21.344   89.515   18.395   10.198   1.0465   9.3846   0.9800 0.8128996 1.433776 
1 1 1  -18   21   29 o   7.0288   0.9260   52.886   12.496   45.186   18.915   58.848   16.644   6.4696   1.4923   7.5879   1.0968 -1.118331 1.851984 
1 1 1  -18   21   30 o   20.580   0.5949  422.194   22.388  411.376   26.569  448.689   41.579   20.191   0.6579   20.968   0.9915 -0.7769413 1.189894 
1 1 1  -18   21   31 o   7.0682   1.0229   55.254   12.094   57.019   13.812   49.457   25.039   7.4759   0.9237   6.6605   1.8254 0.8154583 2.045823 
1 1 1  -18   21   32 o   4.7014   1.1290   19.304   11.041   16.041   12.536   30.583   23.307   4.0007   1.3354   5.4021   1.8207 -1.401407 2.257961 
1 1 1  -18   21   33 o   8.7135   0.6768   76.143   11.610   59.990   15.289   98.139   17.841   7.6364   1.0011   9.7907   0.9111 -2.154300 1.353647 
1 1 1  -18   21   34 o   13.119   0.5376  174.941   13.977  172.871   18.513  177.684   21.314   13.044   0.7097   13.194   0.8077 -0.1495934 1.075192 
1 1 1  -18   21   35 o   4.3242   0.8690   12.246   9.7773  -6.5687   12.562   41.160   15.572   2.5145   1.1431   6.1340   1.3092 -3.619446 1.738042 
1 1 1  -18   21   36 o   11.730   0.5546  139.758   12.957  128.971   17.379  153.256   19.441   11.228   0.7739   12.232   0.7947 -1.004067 1.109273 
1 1 1  -18   21   37 o   2.6469   0.8420  -5.4589   9.0480  -8.3667   11.450  -0.6230   14.765   2.2879   1.0588   3.0059   1.3094 -0.7180548 1.683938 
1 1 1  -18   21   38 o   6.1970   0.8783   42.011   10.441   36.164   13.783   49.884   15.993   5.6860   1.2464   6.7080   1.2377 -1.021955 1.756526 
1 1 1  -18   21   39 f   6.3187   0.8606   44.688   10.467   48.205   13.826   39.966   16.019   6.7384   1.0259   5.8991   1.3820 0.8392687 1.721177 
1 1 1  -18   21   40 o   14.443   0.5250  214.788   15.114  198.503   20.412  234.555   22.488   13.844   0.7372   15.041   0.7475 -1.197402 1.049901 
1 1 1  -18   21   41 o   7.0115   0.8003   54.610   10.793   55.428   14.224   53.500   16.571   7.1822   0.9903   6.8407   1.2575 0.3415089 1.600617 
1 1 1  -18   21   42 o   6.6801   0.9132   53.463   11.885   79.774   17.000   28.310   16.621   8.5730   0.9915   4.7872   1.5338 3.785786 1.826378 
1 1 1  -18   22    1 o   18.070   0.5826  330.710   20.474  338.466   26.241  318.645   32.731   18.356   0.7148   17.783   0.9203 0.5721207 1.165269 
1 1 1  -18   22    2 o   25.932   0.5985  678.312   29.912  682.841   37.656  670.566   49.242   26.071   0.7222   25.792   0.9546 0.2795296 1.197005 
1 1 1  -18   22    3 o   9.4591   0.6912   92.519   12.659  101.749   16.515   79.371   19.711   10.057   0.8210   8.8609   1.1122 1.196351 1.382432 
1 1 1  -18   22    4 o   13.051   0.5856  166.745   15.076  141.405   19.519  204.221   23.737   11.856   0.8232   14.247   0.8331 -2.391020 1.171156 
1 1 1  -18   22    5 o   40.876   0.7051  1684.36   55.130  1680.83   68.583  1690.80   92.677   40.869   0.8391   40.884   1.1334 -0.1513290E-01 1.410195 
1 1 1  -18   22    6 o   11.096   0.6036  121.099   13.226  106.406   17.124  142.821   20.822   10.283   0.8327   11.909   0.8742 -1.626393 1.207297 
1 1 1  -18   22    7 o   7.5341   0.8141   58.915   11.743   62.232   15.491   54.433   18.006   7.8524   0.9864   7.2157   1.2953 0.6367087 1.628149 
1 1 1  -18   22    8 o   4.4089   1.0008   19.352   9.9634   19.083   13.398   19.684   14.902   4.3548   1.3752   4.4631   1.4544 -0.1083527 2.001587 
1 1 1  -18   22    9 o   24.580   0.5573  596.939   26.612  564.355   33.442  653.204   43.944   23.697   0.7056   25.463   0.8629 -1.765860 1.114674 
1 1 1  -18   22   10 o   34.095   0.6307  1168.22   41.145  1159.61   51.141  1184.03   69.278   33.956   0.7530   34.233   1.0119 -0.2772179 1.261326 
1 1 1  -18   22   11 o   25.792   0.5677  667.753   28.130  663.027   35.140  676.184   46.938   25.688   0.6840   25.896   0.9063 -0.2073765 1.135411 
1 1 1  -18   22   12 o   11.845   0.5984  142.604   13.767  146.962   17.649  135.830   22.004   12.090   0.7299   11.601   0.9483 0.4886723 1.196719 
1 1 1  -18   22   13 o   19.850   0.5531  398.557   21.162  404.292   26.697  388.864   34.710   20.060   0.6654   19.639   0.8837 0.4212322 1.106217 
1 1 1  -18   22   14 o   3.4545   0.9641   5.9227   9.7052   2.2561   12.417   11.680   15.559   3.0075   1.2505   3.9015   1.4677 -0.8940761 1.928166 
1 1 1  -18   22   15 o   17.801   0.5507  321.697   18.757  328.673   23.487  309.413   31.167   18.088   0.6493   17.514   0.8897 0.5732346 1.101444 
1 1 1  -18   22   16 o   32.692   0.7037  1080.29   46.006  1063.41   64.611  1097.65   65.523   32.433   0.9961   32.951   0.9942 -0.5186386 1.407373 
1 1 1  -18   22   17 o   22.391   0.6284  507.225   28.053  532.844   38.880  479.404   40.517   22.991   0.8455   21.790   0.9297 1.201460 1.256703 
1 1 1  -18   22   18 o   8.8257   0.7959   80.244   13.810   88.500   18.579   70.050   20.644   9.3549   0.9930   8.2966   1.2441 1.058306 1.591813 
1 1 1  -18   22   19 o   14.205   0.6234  201.642   17.578  188.527   23.209  219.288   26.921   13.673   0.8487   14.737   0.9134 -1.063717 1.246794 
1 1 1  -18   22   20 o   10.173   0.6924  101.701   13.863   81.329   18.056  130.955   21.638   8.9640   1.0071   11.382   0.9505 -2.418160 1.384851 
1 1 1  -18   22   21 o   19.888   0.6212  399.423   24.593  399.488   33.231  399.344   36.568   19.899   0.8350   19.876   0.9199 0.2231979E-01 1.242349 
1 1 1  -18   22   22 o   7.0841   0.7662   51.270   10.513   61.774   15.537   42.400   14.278   7.8086   0.9949   6.3596   1.1655 1.448996 1.532375 
1 1 1  -18   22   23 o   20.168   0.6727  409.245   27.135   0.0000   0.0000  409.245   27.135  ?   ?    20.168   0.6727      ?      ? 
1 1 1  -18   22   24 o   7.4170   1.0262   55.871   15.223   0.0000   0.0000   55.871   15.223  ?   ?    7.4170   1.0262      ?      ? 
1 1 1  -18   22   25 o   17.935   0.6872  324.028   24.651   0.0000   0.0000  324.028   24.651  ?   ?    17.935   0.6872      ?      ? 
1 1 1  -18   22   26 o   26.994   0.7095  734.683   38.305   0.0000   0.0000  734.683   38.305  ?   ?    26.994   0.7095      ?      ? 
1 1 1  -18   22   27 o   15.655   0.7474  247.485   23.400   0.0000   0.0000  247.485   23.400  ?   ?    15.655   0.7474      ?      ? 
1 1 1  -18   22   28 o   10.235   0.6966  107.289   14.077  102.534   21.415  110.906   18.679   10.018   1.0688   10.452   0.8935 -0.4344501 1.393147 
1 1 1  -18   22   29 o   8.3209   1.0165   71.504   16.070   65.803   20.181   81.385   26.567   7.9734   1.2655   8.6684   1.5910 -0.6950016 2.032941 
1 1 1  -18   22   30 o   9.8041   0.7919   99.797   13.364  100.588   15.445   97.438   26.655   9.9572   0.7756   9.6510   1.3810 0.3061810 1.583843 
1 1 1  -18   22   31 o   14.351   0.6464  208.018   16.638  204.988   19.545  215.993   31.706   14.230   0.6867   14.473   1.0954 -0.2422419 1.292837 
1 1 1  -18   22   32 o   13.105   0.6714  167.814   15.760  157.964   18.324  195.798   30.888   12.470   0.7348   13.740   1.1241 -1.269849 1.342898 
1 1 1  -18   22   33 o   5.5659   0.9229   32.459   10.044   24.937   12.953   43.806   15.908   4.7839   1.3136   6.3480   1.2968 -1.564108 1.845899 
1 1 1  -18   22   34 f   4.3045   0.9977   19.397   9.8275   19.652   12.818   19.033   15.308   4.2937   1.3435   4.3154   1.4755 -0.2169561E-01 1.995496 
1 1 1  -18   22   35 o   14.780   0.5100  221.818   15.022  211.235   20.241  234.797   22.414   14.396   0.7030   15.163   0.7391 -0.7666712 1.020007 
1 1 1  -18   22   36 o   8.9394   0.6550   84.131   11.471   90.586   15.187   75.559   17.502   9.3830   0.8093   8.4958   1.0300 0.8872051 1.309927 
1 1 1  -18   22   37 o   5.0301   0.9220   30.324   9.9880   40.533   12.910   15.102   15.764   6.0939   1.0997   3.9664   1.4802 2.127586 1.843980 
1 1 1  -18   22   38 o   3.2627   0.9335   6.5393   9.3620   4.2094   12.286   9.7652   14.457   3.0028   1.2459   3.5226   1.3904 -0.5198071 1.866926 
1 1 1  -18   22   39 o   5.9795   0.9124   40.493   10.471   38.905   13.669   42.747   16.289   5.8810   1.2027   6.0780   1.3725 -0.1970177 1.824869 
1 1 1  -18   22   40 o   8.9743   0.6655   87.166   11.731   96.701   15.852   75.622   17.443   9.5894   0.8265   8.3592   1.0433 1.230189 1.331044 
1 1 1  -18   22   41 o   5.0089   0.9892   30.019   10.210   27.972   13.488   32.767   15.625   4.8388   1.3451   5.1789   1.4507 -0.3401427 1.978346 
1 1 1  -18   23    1 o   9.6037   0.6858   93.729   12.969   96.931   17.086   89.377   19.919   9.8074   0.8711   9.4001   1.0595 0.4072742 1.371608 
1 1 1  -18   23    2 o   5.6519   0.9841   33.508   10.970   31.178   14.505   36.620   16.767   5.4285   1.3433   5.8752   1.4385 -0.4467115 1.968138 
1 1 1  -18   23    3 o   17.333   0.5746  304.613   19.286  311.428   24.546  293.620   31.176   17.604   0.6972   17.063   0.9136 0.5408936 1.149211 
1 1 1  -18   23    4 o   24.233   0.5738  586.448   27.043  571.525   34.243  611.181   44.084   23.844   0.7181   24.621   0.8952 -0.7776127 1.147625 
1 1 1  -18   23    5 o   14.462   0.5690  207.108   16.241  190.727   21.023  231.358   25.578   13.769   0.7634   15.155   0.8439 -1.385913 1.137916 
1 1 1  -18   23    6 o   7.7639   0.7299   60.908   11.175   60.755   14.625   61.123   17.321   7.7592   0.9425   7.7686   1.1148 -0.9441376E-02 1.459817 
1 1 1  -18   23    7 o   28.150   0.5941  796.372   32.255  791.322   40.515  805.114   53.304   28.055   0.7221   28.245   0.9436 -0.1897564 1.188179 
1 1 1  -18   23    8 o   13.212   0.5822  174.647   15.190  168.908   19.825  182.806   23.639   12.957   0.7650   13.466   0.8777 -0.5095186 1.164316 
1 1 1  -18   23    9 f   24.526   0.5656  601.776   26.780  591.259   33.591  620.120   44.363   24.254   0.6925   24.797   0.8945 -0.5429192 1.131228 
1 1 1  -18   23   10 o   11.833   0.6001  142.286   13.826  146.605   17.791  135.699   21.969   12.073   0.7368   11.593   0.9475 0.4797335 1.200268 
1 1 1  -18   23   11 o   41.835   0.7115  1782.87   56.373  1812.66   69.698  1726.53   95.863   42.420   0.8215   41.249   1.1620 1.170418 1.423069 
1 1 1  -18   23   12 o   8.6782   0.7105   77.581   11.806   81.623   14.931   70.840   19.283   9.0006   0.8295   8.3558   1.1539 0.6448259 1.421059 
1 1 1  -18   23   13 o   6.7618   0.8552   47.525   10.925   48.330   13.873   46.212   17.727   6.9136   1.0033   6.6099   1.3852 0.3036537 1.710412 
1 1 1  -18   23   14 o   8.3562   0.7490   72.111   12.031   76.457   15.334   65.151   19.404   8.7063   0.8806   8.0061   1.2118 0.7001801 1.498012 
1 1 1  -18   23   15 o   26.316   0.5784  701.081   28.942  708.669   35.877  686.941   48.975   26.552   0.6756   26.079   0.9390 0.4727821 1.156760 
1 1 1  -18   23   16 o   18.113   0.5584  339.971   18.888  359.595   23.305  302.410   32.243   18.922   0.6158   17.304   0.9317 1.618114 1.116827 
1 1 1  -18   23   17 o   10.935   0.6547  125.433   13.234  134.464   16.265  107.743   22.764   11.562   0.7034   10.307   1.1044 1.255829 1.309331 
1 1 1  -18   23   18 f   38.444   0.6761  1501.35   48.873  1515.35   59.872  1473.40   84.607   38.788   0.7718   38.101   1.1103 0.6864281 1.352181 
1 1 1  -18   23   19 o   6.2867   0.8926   42.935   10.059   45.705   12.030   36.496   18.342   6.7260   0.8942   5.8474   1.5452 0.8786788 1.785284 
1 1 1  -18   23   20 o   3.7495   0.9892   8.2355   9.0676   4.2820   10.535   19.534   17.810   2.9346   1.1775   4.5644   1.5899 -1.629740 1.978491 
1 1 1  -18   23   21 o   9.6213   0.6617   86.348   11.897   74.736   14.118  114.784   22.093   8.6060   0.8203   10.637   1.0385 -2.030536 1.323409 
1 1 1  -18   23   22 o   5.9556   1.0110   36.996   11.679   33.209   14.925   42.979   18.760   5.5806   1.3515   6.3305   1.5040 -0.7498498 2.022030 
1 1 1  -18   23   23 o   12.499   0.5778  158.318   14.197  155.185   22.104  160.518   18.522   12.381   0.8926   12.617   0.7340 -0.2358847 1.155686 
1 1 1  -18   23   24 o   8.0179   0.9981   65.312   16.005   0.0000   0.0000   65.312   16.005  ?   ?    8.0179   0.9981      ?      ? 
1 1 1  -18   23   25 o   14.694   0.7348  217.916   21.596   0.0000   0.0000  217.916   21.596  ?   ?    14.694   0.7348      ?      ? 
1 1 1  -18   23   26 o   19.544   0.7079  385.471   27.669   0.0000   0.0000  385.471   27.669  ?   ?    19.544   0.7079      ?      ? 
1 1 1  -18   23   27 o   19.001   0.7080  364.666   26.907   0.0000   0.0000  364.666   26.907  ?   ?    19.001   0.7080      ?      ? 
1 1 1  -18   23   28 o   8.0511   1.0556   66.480   16.997   0.0000   0.0000   66.480   16.997  ?   ?    8.0511   1.0556      ?      ? 
1 1 1  -18   23   29 o   14.561   0.7331  213.395   21.128  187.259   27.599  250.398   32.839   13.510   1.0214   15.611   1.0518 -2.100609 1.466143 
1 1 1  -18   23   30 o   6.5106   1.1469   44.442   14.793   33.120   18.850   62.595   23.869   5.4997   1.6105   7.5216   1.6335 -2.021948 2.293883 
1 1 1  -18   23   31 o   5.0256   1.2111   24.335   14.263   17.911   17.865   35.627   23.686   4.3639   1.5847   5.6873   1.8319 -1.323393 2.422233 
1 1 1  -18   23   32 o   3.8437   0.9618   9.3000   10.264  -3.3550   13.565   26.249   15.699   2.7794   1.2312   4.9080   1.4779 -2.128680 1.923544 
1 1 1  -18   23   33 o   4.8240   0.9672   25.850   10.709   37.766   14.243   10.348   16.244   5.8857   1.2486   3.7624   1.4774 2.123295 1.934381 
1 1 1  -18   23   34 o   9.7977   0.6350   98.971   12.435   96.950   17.205  101.181   17.993   9.6967   0.8872   9.8987   0.9088 -0.2019529 1.270063 
1 1 1  -18   23   35 o   2.9750   0.8100  -6.9487   9.5119   18.221   12.594 -40.3691   14.513   4.1257   1.3366   1.8244   0.9153 2.301363 1.619902 
1 1 1  -18   23   36 o   4.9166   0.9863   27.460   10.020   27.137   12.934   27.943   15.844   4.8992   1.2989   4.9341   1.4845 -0.3485155E-01 1.972550 
1 1 1  -18   23   37 o   8.0845   0.7161   71.807   11.087   84.164   14.715   55.578   16.863   8.9993   0.8176   7.1697   1.1760 1.829538 1.432265 
1 1 1  -18   23   38 o   4.5262   0.9753   21.987   9.7626   14.582   12.643   32.924   15.364   3.7515   1.3368   5.3009   1.4205 -1.549386 1.950546 
1 1 1  -18   23   39 o   6.7492   0.8235   51.077   10.657   52.729   14.018   48.814   16.404   7.0014   1.0011   6.4970   1.3077 0.5044637 1.646901 
1 1 1  -18   23   40 o   12.306   0.5628  159.129   13.824  152.713   18.857  166.584   20.327   12.049   0.7825   12.563   0.8090 -0.5139513 1.125547 
1 1 1  -18   24    1 o   4.3423   1.1770   13.569   12.156   13.635   13.575   13.302   27.310   3.9092   1.3860   4.7754   1.9027 -0.8661644 2.353992 
1 1 1  -18   24    2 o   12.825   0.6070  164.016   15.372  155.208   19.982  176.789   24.062   12.414   0.8048   13.236   0.9089 -0.8221483 1.214011 
1 1 1  -18   24    3 o   4.0230   0.9663   13.858   9.6337   6.5051   12.975   22.893   14.382   3.3387   1.3174   4.7073   1.4139 -1.368614 1.932536 
1 1 1  -18   24    4 o   24.625   0.5750  605.286   27.547  587.918   34.883  634.065   44.902   24.178   0.7214   25.071   0.8955 -0.8925838 1.149926 
1 1 1  -18   24    5 o   32.312   0.6340  1062.65   39.239  1087.24   49.222  1019.77   64.991   32.872   0.7487   31.752   1.0234 1.120443 1.268036 
1 1 1  -18   24    6 o   17.713   0.5586  315.597   19.235  314.602   24.463  317.209   31.131   17.691   0.6914   17.735   0.8777 -0.4483223E-01 1.117283 
1 1 1  -18   24    7 o   4.4457   0.9976   19.833   10.177   24.876   13.886   13.981   14.959   4.8696   1.3688   4.0219   1.4517 0.8476772 1.995266 
1 1 1  -18   24    8 o   37.804   0.6818  1466.96   48.883  1521.49   60.873  1367.94   82.028   38.875   0.7829   36.733   1.1165 2.141460 1.363686 
1 1 1  -18   24    9 o   26.149   0.5730  686.057   28.912  678.575   36.302  699.033   47.809   25.979   0.6987   26.319   0.9083 -0.3397274 1.145913 
1 1 1  -18   24   10 o   15.257   0.5542  231.356   16.471  221.674   20.843  247.455   26.878   14.848   0.7019   15.666   0.8578 -0.8184338 1.108397 
1 1 1  -18   24   11 o   22.668   0.4740  517.271   21.447  549.459   30.180  484.428   30.485   23.386   0.6453   21.950   0.6944 1.435596 0.9479402 
1 1 1  -18   24   12 o   26.995   0.4914  732.642   26.521  728.016   36.945  737.559   38.093   26.909   0.6865   27.081   0.7033 -0.1721878 0.9828003 
1 1 1  -18   24   13 o   17.805   0.4732  318.796   16.842  324.099   23.598  313.290   24.045   17.958   0.6570   17.653   0.6810 0.3052635 0.9463133 
1 1 1  -18   24   14 o   13.634   0.5760  186.374   15.139  183.786   18.965  190.920   25.132   13.518   0.7015   13.750   0.9139 -0.2324419 1.152068 
1 1 1  -18   24   15 o   5.4787   0.9664   29.246   10.523   19.919   13.224   45.349   17.376   4.4134   1.3619   6.5439   1.3715 -2.130526 1.932879 
1 1 1  -18   24   16 o   26.194   0.5673  685.177   28.234  671.283   34.705  712.370   48.553   25.836   0.6716   26.551   0.9143 -0.7151299 1.134508 
1 1 1  -18   24   17 o   7.7081   0.8165   62.904   11.290   65.795   13.777   56.992   19.701   8.0730   0.8533   7.3432   1.3924 0.7297888 1.633045 
1 1 1  -18   24   18 o   22.921   0.5679  537.512   24.281  552.029   29.668  508.056   42.260   23.433   0.6330   22.408   0.9429 1.024851 1.135729 
1 1 1  -18   24   19 o   12.521   0.6002  159.255   13.876  160.826   16.731  155.793   24.835   12.644   0.6616   12.397   1.0016 0.2468195 1.200411 
1 1 1  -18   24   20 o   10.443   0.6563  111.410   12.433  112.817   14.809  108.051   22.883   10.584   0.6996   10.302   1.1106 0.2816858 1.312611 
1 1 1  -18   24   21 o   12.626   0.5953  157.521   13.892  151.896   16.582  170.764   25.442   12.281   0.6751   12.971   0.9807 -0.6900587 1.190595 
1 1 1  -18   24   22 o   5.9507   0.9607   42.661   10.795   50.814   12.734   21.838   20.349   7.0830   0.8989   4.8185   1.6982 2.264479 1.921389 
1 1 1  -18   24   23 o   3.8410   1.0135   10.123   9.6504   6.9116   11.395   18.272   18.150   3.2070   1.2435   4.4750   1.6009 -1.268081 2.027092 
1 1 1  -18   24   24 o   13.305   0.6775  185.694   16.377  165.559   29.349  194.798   19.735   12.716   1.1540   13.894   0.7102 -1.178271 1.355018 
1 1 1  -18   24   25 o   22.591   0.6927  515.082   31.297   0.0000   0.0000  515.082   31.297  ?   ?    22.591   0.6927      ?      ? 
1 1 1  -18   24   26 o   20.492   0.6889  424.309   28.235   0.0000   0.0000  424.309   28.235  ?   ?    20.492   0.6889      ?      ? 
1 1 1  -18   24   27 o   3.9399   1.4506   13.503   15.043   0.0000   0.0000   13.503   15.043  ?   ?    3.9399   1.4506      ?      ? 
1 1 1  -18   24   28 f   12.959   0.8273  178.423   20.823  206.607   28.004  143.574   31.140   14.198   0.9862   11.720   1.3285 2.477864 1.654524 
1 1 1  -18   24   29 o   18.592   0.7002  355.269   25.875  355.847   34.758  354.552   38.752   18.637   0.9325   18.547   1.0447 0.9041977E-01 1.400342 
1 1 1  -18   24   30 o   8.2448   1.0002   72.344   15.714   69.412   20.006   77.067   25.390   8.1409   1.2287   8.3487   1.5785 -0.2077417 2.000337 
1 1 1  -18   24   31 o   14.795   0.7342  224.845   21.625  207.038   28.937  247.365   32.543   14.145   1.0229   15.445   1.0535 -1.300585 1.468382 
1 1 1  -18   24   32 o   11.238   0.6890  131.816   15.090  125.045   23.817  136.356   19.504   10.949   1.0877   11.528   0.8460 -0.5790262 1.377905 
1 1 1  -18   24   33 o   13.349   0.6480  186.054   16.641  177.185   27.159  191.385   21.057   13.027   1.0424   13.671   0.7701 -0.6437902 1.296071 
1 1 1  -18   24   34 o   12.569   0.6725  167.645   16.097  153.624   26.527  175.817   20.251   12.060   1.0998   13.079   0.7742 -1.018442 1.344944 
1 1 1  -18   24   35 o   4.8205   1.0273   26.973   11.973   8.9551   18.774   39.324   15.544   3.7618   1.5485   5.8791   1.3504 -2.117377 2.054569 
1 1 1  -18   24   36 o   8.1107   0.8843   73.017   13.452   70.490   21.832   74.564   17.080   7.8403   1.4456   8.3812   1.0189 -0.5409513 1.768601 
1 1 1  -18   24   37 o   10.930   0.7222  129.294   15.043  121.735   24.876  133.651   18.888   10.558   1.1781   11.302   0.8356 -0.7441111 1.444366 
1 1 1  -18   24   38 o   7.7933   0.9913   78.686   13.845   44.501   22.368   99.919   17.628   5.8900   1.7620   9.6965   0.9090 -3.806589 1.982620 
1 1 1  -18   24   39 o   4.4474   1.0145   23.506   10.250   21.404   13.914   25.999   15.157   4.2629   1.4061   4.6319   1.4627 -0.3690376 2.028922 
1 1 1  -18   25    1 o   12.766   0.8011  164.172   20.453  164.172   20.453   0.0000   0.0000   12.766   0.8011  ?   ?       ?      ? 
1 1 1  -18   25    2 o   18.327   0.7243  337.886   26.550  337.886   26.550   0.0000   0.0000   18.327   0.7243  ?   ?       ?      ? 
1 1 1  -18   25    3 o   17.120   0.7142  294.786   24.453  294.786   24.453   0.0000   0.0000   17.120   0.7142  ?   ?       ?      ? 
1 1 1  -18   25    4 o   7.9776   0.9551   64.305   15.239   64.305   15.239   0.0000   0.0000   7.9776   0.9551  ?   ?       ?      ? 
1 1 1  -18   25    5 o   18.304   0.7006  336.936   25.649  336.936   25.649   0.0000   0.0000   18.304   0.7006  ?   ?       ?      ? 
1 1 1  -18   25    6 o   9.2259   0.8852   85.883   16.333   85.883   16.333   0.0000   0.0000   9.2259   0.8852  ?   ?       ?      ? 
1 1 1  -18   25    7 o   21.571   0.5646  470.258   23.595  475.098   29.955  462.347   38.300   21.737   0.6890   21.404   0.8947 0.3336220 1.129273 
1 1 1  -18   25    8 o   11.856   0.6188  143.540   14.306  150.494   18.563  133.368   22.451   12.227   0.7591   11.485   0.9774 0.7417421 1.237576 
1 1 1  -18   25    9 o   18.357   0.4792  338.795   17.592  337.635   24.811  339.967   24.948   18.326   0.6769   18.389   0.6783 -0.6297302E-01 0.9583313 
1 1 1  -18   25   10 o   4.3939   0.9360   19.762   9.0898   14.347   13.021   24.909   12.695   3.9302   1.3600   4.8576   1.2864 -0.9273689 1.872014 
1 1 1  -18   25   11 o   6.6578   0.7312   45.812   9.4426   40.823   13.608   50.445   13.114   6.2495   1.1303   7.0661   0.9279 -0.8165941 1.462421 
1 1 1  -18   25   12 o   13.100   0.4923  172.606   12.894  178.846   18.348  166.517   18.124   13.335   0.6880   12.865   0.7044 0.4696112 0.9846296 
1 1 1  -18   25   13 o   16.346   0.4856  269.021   15.861  255.773   22.469  282.180   22.393   15.942   0.7047   16.750   0.6684 -0.8080816 0.9712829 
1 1 1  -18   25   14 o   11.867   0.5347  142.028   12.677  148.295   17.831  135.624   18.025   12.135   0.7347   11.600   0.7770 0.5348282 1.069343 
1 1 1  -18   25   15 o   15.824   0.4883  253.173   15.378  275.893   21.451  229.151   22.057   16.564   0.6475   15.084   0.7311 1.479692 0.9766256 
1 1 1  -18   25   16 o   13.056   0.4999  170.892   13.024  157.339   17.810  186.471   19.095   12.501   0.7124   13.610   0.7015 -1.109594 0.9997692 
1 1 1  -18   25   17 o   14.274   0.5732  207.301   15.460  210.848   19.068  200.496   26.411   14.476   0.6586   14.072   0.9384 0.4039736 1.146445 
1 1 1  -18   25   18 o   2.9113   0.8912  -1.0868   8.3793  -2.2349   9.6886   2.3208   16.691   2.3990   1.0524   3.4237   1.4386 -1.024736 1.782476 
1 1 1  -18   25   19 o   10.072   0.6644  103.526   12.114  104.493   14.398  101.182   22.414   10.183   0.7070   9.9610   1.1251 0.2215328 1.328760 
1 1 1  -18   25   20 o   3.2730   0.9529   3.2855   8.9388   1.5947   10.359   8.2151   17.688   2.7219   1.1379   3.8242   1.5288 -1.102244 1.905748 
1 1 1  -18   25   21 o   20.673   0.5625  428.243   21.758  421.574   26.364  442.485   38.527   20.461   0.6443   20.886   0.9223 -0.4250355 1.125074 
1 1 1  -18   25   22 o   5.8504   1.0046   36.105   10.771   35.517   12.686   37.624   20.386   5.7988   1.1345   5.9020   1.6583 -0.1031752 2.009261 
1 1 1  -18   25   23 o   15.254   0.6019  237.294   16.901  239.527   20.331  232.299   30.406   15.413   0.6596   15.096   1.0071 0.3168478 1.203859 
1 1 1  -18   25   24 o   18.217   0.6526  337.847   23.650  337.473   31.842  338.307   35.320   18.223   0.8737   18.211   0.9697 0.1134682E-01 1.305273 
1 1 1  -18   25   25 o   9.1624   0.8588   85.407   15.737   0.0000   0.0000   85.407   15.737  ?   ?    9.1624   0.8588      ?      ? 
1 1 1  -18   25   26 o   4.7788   1.3845   24.512   13.997   0.0000   0.0000   24.512   13.997  ?   ?    4.7788   1.3845      ?      ? 
1 1 1  -18   25   27 o   10.001   0.8598  102.014   17.199   0.0000   0.0000  102.014   17.199  ?   ?    10.001   0.8598      ?      ? 
1 1 1  -18   25   28 o   3.3481   1.0628  -8.1803   14.888 -14.6930   20.428  -0.8015   21.743   3.0453   1.4110   3.6508   1.5897 -0.6055291 2.125615 
1 1 1  -18   25   29 o   7.7240   1.1277   69.141   16.969   87.893   22.670   45.247   25.590   9.1523   1.2385   6.2957   1.8849 2.856577 2.255368 
1 1 1  -18   25   30 o   15.673   0.6402  254.194   18.183  256.545   21.645  248.556   33.516   15.890   0.6811   15.455   1.0843 0.4351883 1.280465 
1 1 1  -18   25   31 o   3.8329   0.9560   13.610   9.8448   21.388   12.749   2.1228   15.494   4.4371   1.3309   3.2287   1.3728 1.208431 1.912024 
1 1 1  -18   25   32 o   17.249   0.5058  303.388   17.433  289.239   24.060  319.027   25.295   16.827   0.7149   17.671   0.7157 -0.8448315 1.011624 
1 1 1  -18   25   33 o   4.0250   0.9738   14.740   9.9812   5.3422   13.334   26.716   15.053   3.1876   1.3077   4.8623   1.4434 -1.674630 1.947682 
1 1 1  -18   25   34 o   10.637   0.5981  118.305   12.650  125.415   17.366  110.267   18.464   11.006   0.7889   10.268   0.8992 0.7383442 1.196194 
1 1 1  -18   25   35 o   2.3585   0.7779 -11.2404   9.2460  -4.3456   12.327 -20.1084   13.980   2.5425   1.1464   2.1744   1.0519 0.3681014 1.555819 
1 1 1  -18   25   36 o   5.6657   1.0529   36.309   12.050   50.756   19.313   27.101   15.419   6.5313   1.5089   4.8001   1.4689 1.731266 2.105780 
1 1 1  -18   25   37 o   4.3867   1.0544   22.598   11.686   11.303   18.882   29.612   14.879   3.7937   1.5562   4.9797   1.4229 -1.185997 2.108700 
1 1 1  -18   25   38 o   10.336   0.7521  116.434   14.920  120.605   24.907  114.099   18.633   10.350   1.2033   10.322   0.9026 0.2729416E-01 1.504172 
1 1 1  -18   26    1 f   38.308   0.8333  1480.12   63.846  1480.12   63.846   0.0000   0.0000   38.308   0.8333  ?   ?       ?      ? 
1 1 1  -18   26    2 o   17.343   0.7277  302.723   25.239  302.723   25.239   0.0000   0.0000   17.343   0.7277  ?   ?       ?      ? 
1 1 1  -18   26    3 o   17.485   0.7140  307.624   24.969  307.624   24.969   0.0000   0.0000   17.485   0.7140  ?   ?       ?      ? 
1 1 1  -18   26    4 o   14.500   0.7433  211.670   21.555  211.670   21.555   0.0000   0.0000   14.500   0.7433  ?   ?       ?      ? 
1 1 1  -18   26    5 o   25.179   0.7096  637.931   35.735  637.931   35.735   0.0000   0.0000   25.179   0.7096  ?   ?       ?      ? 
1 1 1  -18   26    6 o   24.751   0.7069  616.464   34.995  616.464   34.995   0.0000   0.0000   24.751   0.7069  ?   ?       ?      ? 
1 1 1  -18   26    7 o   6.7552   1.1106   46.351   15.005   46.351   15.005   0.0000   0.0000   6.7552   1.1106  ?   ?       ?      ? 
1 1 1  -18   26    8 o   17.979   0.5071  324.470   18.208  302.227   25.034  349.451   26.530   17.326   0.7224   18.633   0.7119 -1.306343 1.014278 
1 1 1  -18   26    9 o   19.742   0.4994  391.120   19.687  366.486   27.016  419.015   28.749   19.081   0.7079   20.404   0.7045 -1.322344 0.9987452 
1 1 1  -18   26   10 o   23.077   0.4936  534.845   22.756  509.392   31.333  563.255   33.103   22.498   0.6964   23.656   0.6997 -1.158842 0.9871412 
1 1 1  -18   26   11 o   19.537   0.4814  383.865   18.785  380.612   25.864  387.497   27.330   19.452   0.6648   19.622   0.6964 -0.1695652 0.9627792 
1 1 1  -18   26   12 o   25.625   0.4797  661.224   24.567  680.353   34.413  641.345   35.081   26.007   0.6616   25.243   0.6949 0.7641544 0.9594524 
1 1 1  -18   26   13 o   26.096   0.4885  685.913   25.478  709.654   35.839  661.654   36.227   26.556   0.6748   25.635   0.7066 0.9215202 0.9770286 
1 1 1  -18   26   14 o   17.555   0.4814  310.529   16.886  319.136   23.579  301.468   24.192   17.808   0.6620   17.302   0.6991 0.5062180 0.9628306 
1 1 1  -18   26   15 o   17.065   0.4831  293.393   16.479  296.993   22.996  289.595   23.625   17.175   0.6695   16.955   0.6967 0.2200127 0.9661924 
1 1 1  -18   26   16 o   3.0852   0.8913   2.8876   8.8191  -1.3546   11.928   8.0022   13.098   2.7309   1.1833   3.4396   1.3333 -0.7086222 1.782683 
1 1 1  -18   26   17 o   10.530   0.5476  111.710   11.506  108.697   15.661  115.244   16.961   10.379   0.7545   10.682   0.7939 -0.3028755 1.095202 
1 1 1  -18   26   18 o   21.196   0.4655  451.401   19.695  436.529   26.869  468.671   28.954   20.822   0.6452   21.569   0.6712 -0.7469349 0.9310168 
1 1 1  -18   26   19 o   2.8878   0.8877  -0.1526   8.5833   1.5865   9.8900  -5.4604   17.278   2.6632   1.1124   3.1124   1.3836 -0.4492431 1.775327 
1 1 1  -18   26   20 o   34.076   0.6310  1165.85   40.551  1142.18   49.466  1214.36   70.809   33.632   0.7354   34.520   1.0256 -0.8884811 1.262035 
1 1 1  -18   26   21 o   9.2189   0.7116   83.935   11.934   80.315   14.059   93.268   22.573   8.9085   0.7891   9.5292   1.1844 -0.6207790 1.423192 
1 1 1  -18   26   22 o   10.943   0.7099  130.645   13.596  141.829   16.208  104.086   24.977   11.850   0.6839   10.037   1.2443 1.813124 1.419832 
1 1 1  -18   26   23 o   11.674   0.6710  142.206   14.132  146.609   16.867  131.833   25.890   12.039   0.7005   11.309   1.1446 0.7297764 1.341956 
1 1 1  -18   26   24 o   11.748   0.7246  141.571   16.751  141.310   21.828  141.946   26.126   11.762   0.9279   11.734   1.1132 0.2753448E-01 1.449210 
1 1 1  -18   26   25 o   12.426   0.7248  156.651   17.882  142.121   23.619  176.163   27.371   11.766   1.0037   13.085   1.0459 -1.319076 1.449553 
1 1 1  -18   26   26 o   17.863   0.6984  323.654   24.953   0.0000   0.0000  323.654   24.953  ?   ?    17.863   0.6984      ?      ? 
1 1 1  -18   26   27 o   4.6568   1.1710   21.077   13.808   26.441   20.016   16.206   19.072   5.0057   1.6873   4.3079   1.6240 0.6977897 2.341901 
1 1 1  -18   26   28 o   4.0816   1.0566   8.7497   13.336 -13.9797   19.187   29.996   18.550   2.9418   1.3646   5.2213   1.6134 -2.279538 2.113118 
1 1 1  -18   26   29 o   8.3335   1.0749   78.087   17.084   87.664   22.676   65.517   25.979   9.1108   1.2444   7.5563   1.7530 1.554486 2.149795 
1 1 1  -18   26   30 o   6.3004   1.0847   44.363   16.213   76.748   22.424   8.8938   23.468   8.4697   1.3238   4.1312   1.7186 4.338417 2.169350 
1 1 1  -18   26   31 o   5.7570   0.9977   41.112   11.861   50.866   14.332   19.918   21.127   6.9696   1.0282   4.5443   1.7101 2.425279 1.995389 
1 1 1  -18   26   32 o   7.7179   0.9419   69.890   12.586   75.935   15.134   56.333   22.663   8.5376   0.8863   6.8982   1.6623 1.639376 1.883779 
1 1 1  -18   26   33 f   9.6646   0.7700  100.539   13.689  101.929   16.537   97.515   24.400   9.8988   0.8353   9.4303   1.2937 0.4684591 1.539958 
1 1 1  -18   26   34 f   6.5485   0.8416   46.707   10.748   40.743   14.406   54.195   16.142   6.0152   1.2387   7.0818   1.1397 -1.066580 1.683236 
1 1 1  -18   26   35 o   10.682   0.6050  121.035   12.796  135.707   17.768  105.230   18.442   11.406   0.7789   9.9589   0.9259 1.446848 1.209969 
1 1 1  -18   26   36 o   7.0937   0.8561   56.356   11.882   61.040   17.499   52.348   16.185   7.4208   1.1790   6.7666   1.2417 0.6541786 1.712283 
1 1 1  -18   26   37 o   8.7990   0.7162   84.254   12.583   90.877   18.339   78.362   17.298   9.1311   1.0042   8.4669   1.0215 0.6641397 1.432446 
1 1 1  -18   27    1 o   24.566   0.6149  603.552   29.016  588.392   36.091  631.261   48.793   24.166   0.7467   24.965   0.9772 -0.7986698 1.229870 
1 1 1  -18   27    2 o   3.5952   1.0714   2.5532   11.526   1.5114   13.258   5.7767   23.321   3.0464   1.2812   4.1439   1.7177 -1.097464 2.142887 
1 1 1  -18   27    3 o   9.4742   0.9377  104.505   14.494  118.985   17.287   70.240   26.592   10.862   0.7958   8.0865   1.6983 2.775501 1.875483 
1 1 1  -18   27    4 o   31.549   0.6229  991.904   38.003  953.800   47.575  1059.08   63.171   30.760   0.7733   32.337   0.9768 -1.576694 1.245817 
1 1 1  -18   27    5 o   20.493   0.5706  415.499   22.755  390.459   28.652  458.268   37.447   19.690   0.7276   21.297   0.8792 -1.606627 1.141205 
1 1 1  -18   27    6 o   4.0210   1.3539   15.600   12.888   15.600   12.888   0.0000   0.0000   4.0210   1.3539  ?   ?       ?      ? 
1 1 1  -18   27    7 o   26.797   0.7158  723.148   38.363  723.148   38.363   0.0000   0.0000   26.797   0.7158  ?   ?       ?      ? 
1 1 1  -18   27    8 o   9.0801   0.7783   83.991   13.260   84.286   16.194   83.390   23.102   9.1308   0.8868   9.0293   1.2793 0.1014709 1.556553 
1 1 1  -18   27    9 o   22.923   0.6504  540.815   26.722  552.810   31.661  511.110   49.823   23.435   0.6755   22.410   1.1116 1.025465 1.300785 
1 1 1  -18   27   10 o   15.625   0.6212  231.161   17.654  211.353   20.627  285.418   34.137   14.484   0.7121   16.766   1.0181 -2.282302 1.242366 
1 1 1  -18   27   11 o   23.892   0.6276  572.546   27.207  565.541   32.207  590.002   50.838   23.698   0.6795   24.086   1.0553 -0.3885517 1.255174 
1 1 1  -18   27   12 o   15.044   0.6653  231.737   17.534  234.325   20.444  224.534   34.102   15.255   0.6701   14.833   1.1495 0.4215202 1.330583 
1 1 1  -18   27   13 o   15.965   0.6264  260.551   18.191  264.293   21.718  251.757   33.297   16.200   0.6703   15.729   1.0585 0.4709721 1.252865 
1 1 1  -18   27   14 o   14.894   0.5047  223.773   15.023  227.775   20.979  219.561   21.524   15.034   0.6977   14.755   0.7294 0.2788553 1.009360 
1 1 1  -18   27   15 o   10.268   0.5885  105.503   11.918   83.206   16.045  132.941   17.799   9.0631   0.8852   11.473   0.7757 -2.409872 1.176963 
1 1 1  -18   27   16 o   5.6278   0.9139   34.697   10.005   39.136   13.020   28.294   15.636   6.1027   1.1075   5.1530   1.4539 0.9497714 1.827709 
1 1 1  -18   27   17 o   9.6955   0.6190   98.870   11.395  109.324   14.529   82.162   18.368   10.410   0.6978   8.9805   1.0226 1.429996 1.238039 
1 1 1  -18   27   18 o   4.1456   0.8955   14.743   8.4352   6.4103   10.622   28.967   13.878   3.0923   1.2002   5.1989   1.3295 -2.106562 1.791099 
1 1 1  -18   27   19 o   21.334   0.4687  458.039   19.962  441.763   27.245  476.901   29.330   20.929   0.6509   21.738   0.6746 -0.8095646 0.9374447 
1 1 1  -18   27   20 o   12.715   0.6377  171.681   14.527  182.071   17.409  147.856   26.362   13.431   0.6481   12.000   1.0984 1.431151 1.275382 
1 1 1  -18   27   21 f   15.236   0.6082  244.469   16.819  257.611   20.285  215.568   30.083   15.974   0.6349   14.498   1.0375 1.476039 1.216367 
1 1 1  -18   27   22 o   5.9551   0.9706   35.080   10.429   30.318   12.235   47.738   19.946   5.3159   1.1814   6.5943   1.5402 -1.278311 1.941140 
1 1 1  -18   27   23 o   5.7446   1.0789   34.762   12.231   30.309   15.247   42.799   20.483   5.2750   1.4157   6.2143   1.6284 -0.9393363 2.157747 
1 1 1  -18   27   24 o   4.9953   1.0679   27.913   12.000   34.765   15.028   15.858   19.933   5.6427   1.3498   4.3480   1.6552 1.294718 2.135768 
1 1 1  -18   27   25 o   10.562   0.7725  113.335   15.950   84.037   21.114  152.282   24.344   8.9743   1.1763   12.150   1.0018 -3.176023 1.545095 
1 1 1  -18   27   26 o   7.6665   1.1761   61.446   18.034   61.446   18.034   0.0000   0.0000   7.6665   1.1761  ?   ?       ?      ? 
1 1 1  -18   27   27 o   9.1949   0.9430   90.891   16.158  127.478   23.872   59.954   21.951   11.065   1.0787   7.3246   1.5470 3.740621 1.885903 
1 1 1  -18   27   28 o   7.3828   1.0576   62.017   15.486   92.298   22.079   32.698   21.726   9.3599   1.1794   5.4057   1.7558 3.954258 2.115154 
1 1 1  -18   27   29 o   3.2507   0.9651  -5.6969   12.673 -35.2010   19.659   15.284   16.578   2.4327   1.1923   4.0686   1.5180 -1.635895 1.930234 
1 1 1  -18   27   30 o   5.9887   1.0469   43.398   12.682   28.505   22.045   50.765   15.505   5.0606   1.7686   6.9168   1.1208 -1.856246 2.093822 
1 1 1  -18   27   31 o   6.7868   1.0387   50.905   13.247   62.344   22.382   44.738   16.435   7.2955   1.5797   6.2781   1.3491 1.017400 2.077398 
1 1 1  -18   27   32 o   8.0261   0.7276   68.439   11.678   69.295   16.659   67.611   16.377   8.0742   1.0316   7.9779   1.0264 0.9630823E-01 1.455209 
1 1 1  -18   27   33 o   9.6550   0.6754   98.914   12.908  116.652   18.530   82.192   17.991   10.539   0.8791   8.7710   1.0256 1.768018 1.350786 
1 1 1  -18   27   34 o   3.8876   0.9975   14.065   10.715   25.386   15.428   3.5172   14.892   4.6333   1.4770   3.1420   1.3411 1.491325 1.995053 
1 1 1  -18   27   35 o   3.7584   1.0048   13.633   10.507   19.632   15.333   8.3230   14.427   4.1588   1.4731   3.3581   1.3669 0.8007336 2.009644 
1 1 1  -18   27   36 o   3.1404   0.9363   4.7455   10.283  -1.4274   15.308   9.8216   13.881   2.8953   1.2936   3.3855   1.3540 -0.4902201 1.872621 
1 1 1  -18   28    1 f   25.146   0.6097  623.769   29.706  579.706   37.084  702.680   49.626   23.965   0.7737   26.326   0.9425 -2.360836 1.219405 
1 1 1  -18   28    2 o   27.353   0.6201  744.068   32.607  711.661   40.447  804.222   55.106   26.557   0.7615   28.149   0.9788 -1.592184 1.240159 
1 1 1  -18   28    3 o   9.8190   0.7342  100.769   13.732  108.469   17.403   88.065   22.354   10.358   0.8401   9.2800   1.2044 1.078051 1.468472 
1 1 1  -18   28    4 o   2.8331   0.8952  -5.4803   9.8403  -6.8955   12.147  -2.7775   16.786   2.4812   1.1265   3.1849   1.3915 -0.7037630 1.790328 
1 1 1  -18   28    5 f   22.937   0.5816  530.601   25.818  527.444   32.598  535.914   42.292   22.876   0.7125   22.998   0.9195 -0.1228237 1.163210 
1 1 1  -18   28    6 o   15.335   0.6198  229.903   18.140  212.640   22.171  264.858   31.549   14.516   0.7637   16.154   0.9765 -1.638241 1.239655 
1 1 1  -18   28    7 o   6.1037   0.8835   39.314   10.755   20.091   14.786   60.912   15.673   4.4650   1.4484   7.7424   1.0122 -3.277452 1.767000 
1 1 1  -18   28    8 o   6.1922   0.8530   39.848   10.284   26.391   13.986   55.688   15.174   4.9834   1.3636   7.4010   1.0252 -2.417570 1.706012 
1 1 1  -18   28    9 o   3.4425   0.9235   7.6121   9.2444   14.821   12.653  -0.6418   13.539   3.9346   1.3415   2.9505   1.2695 0.9841115 1.846946 
1 1 1  -18   28   10 o   12.016   0.5496  146.254   13.136  150.692   17.846  141.007   19.406   12.222   0.7301   11.810   0.8216 0.4129124 1.099111 
1 1 1  -18   28   11 o   16.125   0.6162  246.981   18.175  225.439   21.316  304.349   34.785   14.951   0.7128   17.300   1.0054 -2.348558 1.232445 
1 1 1  -18   28   12 o   13.375   0.6847  184.966   15.985  188.518   18.643  175.107   31.059   13.676   0.6816   13.075   1.1877 0.6007366 1.369423 
1 1 1  -18   28   13 o   10.995   0.7143  121.074   13.730  118.980   15.879  127.277   27.330   10.856   0.7313   11.134   1.2273 -0.2776251 1.428675 
1 1 1  -18   28   14 o   16.622   0.6471  288.858   19.490  301.658   23.411  259.954   35.180   17.296   0.6768   15.947   1.1030 1.349130 1.294104 
1 1 1  -18   28   15 o   4.4233   1.0094   20.248   10.061   22.840   12.368   15.175   17.301   4.6357   1.2878   4.2110   1.5548 0.4247241 2.018862 
1 1 1  -18   28   16 o   14.423   0.6992  225.365   17.443  241.275   20.566  184.587   32.925   15.464   0.6650   13.382   1.2302 2.081443 1.398406 
1 1 1  -18   28   17 o   16.469   0.6020  264.191   17.883  250.264   20.902  302.233   34.544   15.744   0.6638   17.195   1.0045 -1.451559 1.203991 
1 1 1  -18   28   18 o   7.3789   0.8308   49.599   10.801   43.204   12.304   71.077   22.549   6.5053   0.9457   8.2525   1.3662 -1.747173 1.661553 
1 1 1  -18   28   19 o   15.646   0.6637  263.964   17.901  279.978   21.008  221.522   34.201   16.652   0.6308   14.641   1.1680 2.010709 1.327470 
1 1 1  -18   28   20 o   18.436   0.6104  346.254   20.155  346.122   23.735  346.598   38.160   18.507   0.6412   18.365   1.0389 0.1418667 1.220872 
1 1 1  -18   28   21 o   10.197   0.5790  103.145   11.654   88.375   15.097  124.920   18.331   9.3184   0.8101   11.075   0.8276 -1.756161 1.158074 
1 1 1  -18   28   22 o   16.651   0.6754  280.907   22.181  263.045   28.709  307.361   34.937   16.029   0.8955   17.272   1.0114 -1.242592 1.350847 
1 1 1  -18   28   23 o   10.403   0.8321  116.115   16.159  123.020   19.996  103.117   27.433   10.948   0.9132   9.8581   1.3914 1.090257 1.664287 
1 1 1  -18   28   24 o   5.0258   1.0698   29.768   12.629   39.105   14.868   5.5845   23.928   5.9923   1.2795   4.0593   1.7150 1.932976 2.139700 
1 1 1  -18   28   25 o   18.065   0.6646  335.504   23.968  320.632   32.733  352.696   35.192   17.641   0.9277   18.488   0.9517 -0.8468456 1.329102 
1 1 1  -18   28   26 o   4.6962   1.3273   24.225   13.020   24.225   13.020   0.0000   0.0000   4.6962   1.3273  ?   ?       ?      ? 
1 1 1  -18   28   27 o   11.544   0.7474  136.351   17.256  136.351   17.256   0.0000   0.0000   11.544   0.7474  ?   ?       ?      ? 
1 1 1  -18   28   28 o   5.5053   0.9618   33.277   10.268   30.670   12.941   37.708   16.869   5.2548   1.2496   5.7559   1.4624 -0.5010400 1.923591 
1 1 1  -18   28   29 f   15.214   0.6208  233.730   17.970  265.637   31.331  218.089   21.937   15.884   0.9862   14.545   0.7541 1.339195 1.241513 
1 1 1  -18   28   30 o   16.956   0.6137  294.813   19.983  318.846   33.789  281.887   24.780   17.388   0.9716   16.523   0.7499 0.8650494 1.227336 
1 1 1  -18   28   31 o   4.7296   1.1136   26.174   12.373   19.582   21.099   29.630   15.275   4.4151   1.6976   5.0441   1.4419 -0.6290364 2.227286 
1 1 1  -18   28   32 o   14.459   0.6331  216.638   17.740  237.582   29.418  204.669   22.239   14.916   0.9861   14.001   0.7942 0.9144201 1.266163 
1 1 1  -18   28   33 o   7.3265   0.8297   60.645   11.646   50.302   16.833   70.142   16.130   6.5809   1.3248   8.0720   0.9992 -1.491048 1.659325 
1 1 1  -18   28   34 o   3.1287   0.9201   4.2784   9.8804  -3.3469   13.935   11.988   14.011   2.7035   1.2189   3.5540   1.3787 -0.8504379 1.840242 
1 1 1  -18   29    1 o   4.5246   1.1223   11.684   12.381   1.5840   14.668   36.707   23.088   3.1837   1.3438   5.8655   1.7979 -2.681741 2.244549 
1 1 1  -18   29    2 o   6.9548   0.9403   49.270   12.301   42.244   15.449   61.438   20.331   6.3061   1.2689   7.6035   1.3881 -1.297421 1.880649 
1 1 1  -18   29    3 o   5.6348   0.9912   36.188   11.722   46.237   14.629   18.161   19.594   6.7308   1.0867   4.5388   1.6579 2.192056 1.982315 
1 1 1  -18   29    4 o   8.6726   0.7608   76.460   12.782   75.633   16.148   77.848   20.915   8.6310   0.9355   8.7142   1.2001 -0.8322334E-01 1.521591 
1 1 1  -18   29    5 o   19.886   0.5941  387.369   22.591  358.779   27.686  444.329   39.079   18.852   0.7343   20.920   0.9340 -2.067066 1.188108 
1 1 1  -18   29    6 o   19.112   0.5125  368.741   19.586  374.764   27.553  362.587   27.846   19.272   0.7148   18.951   0.7347 0.3204632 1.025061 
1 1 1  -18   29    7 o   15.627   0.5203  246.494   16.256  244.091   22.619  249.061   23.378   15.550   0.7273   15.704   0.7443 -0.1540356 1.040679 
1 1 1  -18   29    8 o   28.971   0.5188  847.535   30.055  851.720   42.299  843.268   42.713   29.045   0.7282   28.897   0.7391 0.1486282 1.037518 
1 1 1  -18   29    9 f   10.158   0.5753  104.428   11.687  102.451   16.416  106.460   16.641   10.060   0.8159   10.256   0.8113 -0.1956196 1.150594 
1 1 1  -18   29   10 o   4.2502   0.9587   18.444   9.1856   18.929   12.588   17.891   13.434   4.2808   1.3301   4.2196   1.3811 0.6120968E-01 1.917478 
1 1 1  -18   29   11 o   14.805   0.4995  222.117   14.728  233.497   20.285  209.430   21.419   15.215   0.6666   14.394   0.7440 0.8206072 0.9989542 
1 1 1  -18   29   12 o   12.751   0.5194  163.664   13.200  156.126   17.798  172.879   19.678   12.430   0.7159   13.073   0.7526 -0.6427660 1.038727 
1 1 1  -18   29   13 o   13.280   0.5140  179.606   13.515  188.966   18.184  168.054   20.201   13.681   0.6646   12.878   0.7843 0.8032007 1.028007 
1 1 1  -18   29   14 o   17.060   0.5008  294.142   17.053  290.687   23.317  298.115   25.004   16.958   0.6875   17.162   0.7285 -0.2040634 1.001626 
1 1 1  -18   29   15 o   28.073   0.5076  798.595   28.460  817.796   39.513  777.895   41.027   28.434   0.6948   27.711   0.7403 0.7235699 1.015270 
1 1 1  -18   29   16 o   22.098   0.4873  493.780   21.509  489.309   29.599  498.783   31.311   21.998   0.6728   22.198   0.7053 -0.1998100 0.9746880 
1 1 1  -18   29   17 o   16.854   0.4878  286.262   16.392  272.772   22.147  302.605   24.378   16.421   0.6744   17.286   0.7051 -0.8654137 0.9756880 
1 1 1  -18   29   18 o   4.8607   0.9037   29.683   9.9730   38.860   11.312  -2.3347   21.130   6.1650   0.9175   3.5563   1.5573 2.608752 1.807477 
1 1 1  -18   29   19 o   4.8215   1.0167   24.851   9.5414   25.510   10.838   22.580   20.117   4.8694   1.1340   4.7735   1.6878 0.9586811E-01 2.033353 
1 1 1  -18   29   20 o   15.299   0.6505  248.485   17.458  258.729   20.558  221.996   33.059   15.984   0.6431   14.615   1.1310 1.368801 1.301062 
1 1 1  -18   29   21 o   21.757   0.6047  479.588   23.956  472.747   28.434  496.324   44.475   21.594   0.6584   21.920   1.0145 -0.3268375 1.209381 
1 1 1  -18   29   22 o   9.3461   0.8286   94.644   14.666  104.448   18.686   78.915   23.669   10.076   0.9272   8.6160   1.3735 1.460242 1.657218 
1 1 1  -18   29   23 o   7.4030   1.1311   57.301   16.747   57.301   16.747   0.0000   0.0000   7.4030   1.1311  ?   ?       ?      ? 
1 1 1  -18   29   24 o   5.7976   1.3647   37.285   15.561   37.285   15.561   0.0000   0.0000   5.7976   1.3647  ?   ?       ?      ? 
1 1 1  -18   29   25 o   5.9936   1.8567   41.943   24.550   41.943   24.550   0.0000   0.0000   5.9936   1.8567  ?   ?       ?      ? 
1 1 1  -18   29   26 o   10.529   0.8390  114.436   17.667  114.436   17.667   0.0000   0.0000   10.529   0.8390  ?   ?       ?      ? 
1 1 1  -18   29   27 o   11.848   0.7910  145.051   18.745  145.051   18.745   0.0000   0.0000   11.848   0.7910  ?   ?       ?      ? 
1 1 1  -18   29   28 o   14.083   0.7490  204.692   21.097  204.692   21.097   0.0000   0.0000   14.083   0.7490  ?   ?       ?      ? 
1 1 1  -18   29   29 o   11.668   0.5738  141.593   13.378  149.605   18.998  133.714   18.840   12.007   0.7911   11.330   0.8314 0.6770802 1.147699 
1 1 1  -18   29   30 o   12.221   0.6932  157.063   16.242  165.403   27.360  152.524   20.184   12.369   1.1060   12.073   0.8359 0.2953491 1.386346 
1 1 1  -18   29   31 o   4.5802   1.1265   24.762   13.056   15.893   20.489   30.826   16.941   4.1162   1.6454   5.0443   1.5389 -0.9280901 2.252926 
1 1 1  -18   29   32 o   3.6389   1.0424   6.8986   12.562   21.983   18.560  -5.8537   17.065   4.3818   1.6116   2.8960   1.3226 1.485767 2.084822 
1 1 1  -18   29   33 o   3.7677   1.0539   13.766   11.593   13.512   18.589   13.927   14.830   3.8324   1.5548   3.7029   1.4233 0.1295319 2.107899 
1 1 1  -18   30    1 o   18.171   0.5969  336.810   21.115  342.421   27.066  328.086   33.748   18.398   0.7356   17.944   0.9404 0.4543533 1.193881 
1 1 1  -18   30    2 o   18.601   0.5889  349.549   21.366  344.214   27.258  358.051   34.408   18.446   0.7389   18.755   0.9173 -0.3089409 1.177862 
1 1 1  -18   30    3 o   8.0151   0.7863   65.236   12.308   62.823   15.670   69.121   19.886   7.8435   0.9989   8.1867   1.2145 -0.3432531 1.572549 
1 1 1  -18   30    4 f   6.7887   1.0219   47.905   12.493   45.231   14.837   54.421   23.159   6.5376   1.1781   7.0398   1.6701 -0.5021515 2.043778 
1 1 1  -18   30    5 o   9.8288   0.7746   96.595   13.903   93.093   16.454  105.341   26.000   9.5727   0.8594   10.085   1.2891 -0.5122061 1.549270 
1 1 1  -18   30    6 o   10.742   0.6081  117.736   12.974  133.453   18.362  102.064   18.335   11.472   0.8003   10.011   0.9157 1.460791 1.216126 
1 1 1  -18   30    7 o   9.7656   0.6176   96.868   12.055   92.694   16.734  101.371   17.380   9.5466   0.8765   9.9846   0.8703 -0.4379997 1.235180 
1 1 1  -18   30    8 o   7.5434   0.6926   58.142   10.446   56.132   14.709   60.187   14.836   7.4098   0.9926   7.6771   0.9663 -0.2673192 1.385243 
1 1 1  -18   30    9 o   17.764   0.4913  319.128   17.452  321.747   24.517  316.439   24.848   17.840   0.6872   17.688   0.7024 0.1520634 0.9826268 
1 1 1  -18   30   10 o   10.679   0.5622  115.424   11.987  106.841   16.502  125.011   17.442   10.258   0.8044   11.100   0.7857 -0.8418550 1.124398 
1 1 1  -18   30   11 o   14.585   0.5013  216.488   14.541  231.829   20.033  199.405   21.140   15.146   0.6613   14.025   0.7537 1.120996 1.002694 
1 1 1  -18   30   12 o   23.116   0.4837  539.760   22.344  520.508   30.847  561.012   32.410   22.685   0.6799   23.548   0.6882 -0.8628120 0.9674026 
1 1 1  -18   30   13 o   9.3662   0.6076   89.588   11.211   90.665   14.698   88.089   17.337   9.4493   0.7777   9.2830   0.9338 0.1663017 1.215235 
1 1 1  -18   30   14 o   19.655   0.4855  390.250   19.053  377.699   26.036  404.720   27.956   19.320   0.6738   19.990   0.6992 -0.6701183 0.9710746 
1 1 1  -18   30   15 f   13.195   0.5299  175.356   13.927  157.167   18.787  197.544   20.750   12.440   0.7551   13.950   0.7437 -1.509877 1.059890 
1 1 1  -18   30   16 o   23.276   0.4835  547.635   22.475  520.503   30.782  578.616   32.893   22.662   0.6791   23.890   0.6884 -1.227242 0.9670414 
1 1 1  -18   30   17 o   3.6417   0.8992   12.780   8.1439   15.569   10.479   8.5273   12.941   3.8651   1.2156   3.4182   1.3253 0.4468224 1.798356 
1 1 1  -18   30   18 o   16.048   0.4880  259.998   15.564  249.310   20.706  273.882   23.600   15.681   0.6602   16.415   0.7189 -0.7337456 0.9760385 
1 1 1  -18   30   19 o   20.015   0.4792  404.636   19.106  385.371   25.674  428.545   28.603   19.492   0.6586   20.538   0.6963 -1.045841 0.9584427 
1 1 1  -18   30   20 o   31.463   0.5269  1005.76   33.102  934.505   45.442  1086.32   48.317   30.276   0.7505   32.651   0.7399 -2.375431 1.053873 
1 1 1  -18   30   21 o   18.345   0.5892  338.343   20.900  371.459   34.915  319.851   26.091   18.981   0.9198   17.709   0.7367 1.271954 1.178400 
1 1 1  -18   30   22 o   13.384   0.6494  181.862   16.755  197.143   28.122  173.453   20.862   13.762   1.0218   13.007   0.8019 0.7545710 1.298881 
1 1 1  -18   30   23 o   16.169   0.6293  263.738   19.512  293.078   33.309  248.411   24.074   16.773   0.9929   15.565   0.7733 1.207997 1.258528 
1 1 1  -18   30   24 o   3.4995   1.0331   5.6569   11.964  -6.7660   21.902   10.940   14.283   3.3695   1.5229   3.6295   1.3964 -0.2600043 2.066182 
1 1 1  -18   30   25 o   4.5268   1.4346   22.946   14.570   22.946   14.570   0.0000   0.0000   4.5268   1.4346  ?   ?       ?      ? 
1 1 1  -18   30   26 o   4.6167   1.4146   24.221   14.295   24.221   14.295   0.0000   0.0000   4.6167   1.4146  ?   ?       ?      ? 
1 1 1  -18   30   27 o   11.934   0.7816  147.622   18.654  147.622   18.654   0.0000   0.0000   11.934   0.7816  ?   ?       ?      ? 
1 1 1  -18   30   28 o   4.7073   1.3979   25.663   14.118   25.663   14.118   0.0000   0.0000   4.7073   1.3979  ?   ?       ?      ? 
1 1 1  -18   30   29 o   10.828   0.8608  123.576   18.640  123.576   18.640   0.0000   0.0000   10.828   0.8608  ?   ?       ?      ? 
1 1 1  -18   30   30 o   4.2491   1.0082   20.717   10.137   18.048   14.060   23.606   14.628   4.0239   1.4121   4.4742   1.4395 -0.4502892 2.016456 
1 1 1  -18   30   31 o   7.4533   1.0277   66.964   14.944   56.958   21.362   76.553   20.912   6.7209   1.6103   8.1856   1.2774 -1.464732 2.055441 
1 1 1  -18   31    1 o   10.815   0.6886  119.497   14.601  118.364   18.846  121.197   23.092   10.775   0.8745   10.854   1.0638 -0.7863140E-01 1.377100 
1 1 1  -18   31    2 o   11.508   0.6601  132.362   14.922  120.478   19.069  151.134   23.966   10.871   0.8771   12.145   0.9867 -1.273911 1.320160 
1 1 1  -18   31    3 o   4.3781   1.0895   15.962   11.123   11.280   13.272   27.007   20.386   3.6596   1.3596   5.0967   1.7029 -1.437050 2.179086 
1 1 1  -18   31    4 o   21.133   0.5922  443.398   24.121  415.057   29.918  496.036   40.773   20.233   0.7393   22.034   0.9252 -1.800711 1.184339 
1 1 1  -18   31    5 o   4.4519   0.9996   19.107   10.012   12.995   12.830   28.627   16.011   3.7633   1.3460   5.1406   1.4783 -1.377224 1.999282 
1 1 1  -18   31    6 o   16.712   0.5223  283.308   17.446  286.415   24.322  280.015   25.039   16.811   0.7234   16.613   0.7536 0.1982841 1.044595 
1 1 1  -18   31    7 o   6.5095   0.7975   44.373   10.174   45.080   14.356   43.660   14.420   6.6141   1.0853   6.4050   1.1688 0.2091722 1.594945 
1 1 1  -18   31    8 o   21.476   0.4909  467.486   21.051  497.951   29.788  437.090   29.754   22.184   0.6714   20.767   0.7164 1.416677 0.9818023 
1 1 1  -18   31    9 o   5.9620   0.8164   37.450   9.5332   32.930   13.324   42.192   13.646   5.5251   1.2366   6.3989   1.0663 -0.8738570 1.632830 
1 1 1  -18   31   10 o   14.426   0.5015  211.397   14.440  219.405   20.042  202.753   20.823   14.719   0.6808   14.134   0.7366 0.5847702 1.003083 
1 1 1  -18   31   11 o   17.254   0.4839  301.556   16.687  298.708   23.106  304.660   24.125   17.172   0.6728   17.335   0.6958 -0.1625290 0.9678916 
1 1 1  -18   31   12 o   9.7483   0.5693   97.176   11.039  100.374   15.012   93.411   16.289   9.9345   0.7555   9.5620   0.8517 0.3724089 1.138551 
1 1 1  -18   31   13 o   14.222   0.4910  204.366   13.928  193.021   18.871  217.941   20.642   13.794   0.6840   14.651   0.7044 -0.8571100 0.9819014 
1 1 1  -18   31   14 o   11.486   0.5429  134.293   12.361  133.695   16.415  135.077   18.787   11.470   0.7156   11.501   0.8167 -0.3135777E-01 1.085865 
1 1 1  -18   31   15 o   5.1292   0.9118   28.526   9.2188   27.569   11.941   29.937   14.504   5.0387   1.2018   5.2198   1.3715 -0.1810875 1.823532 
1 1 1  -18   31   16 o   7.8006   0.6528   60.144   9.9815   49.814   12.702   76.819   16.139   6.9617   0.9123   8.6396   0.9340 -1.677860 1.305632 
1 1 1  -18   31   17 o   11.493   0.5923  135.717   13.539  152.632   19.213  119.029   19.083   12.223   0.7859   10.763   0.8865 1.459967 1.184680 
1 1 1  -18   31   18 o   19.206   0.4986  377.310   19.058  409.646   26.547  342.922   27.376   20.080   0.6610   18.332   0.7467 1.747740 0.9972382 
1 1 1  -18   31   19 o   2.4900   0.7964  -5.4190   8.4598  -5.9975   12.585  -4.9421   11.426   2.5347   1.1491   2.4452   1.1030 0.8945751E-01 1.592842 
1 1 1  -18   31   20 o   8.5120   0.6695   75.012   11.387   72.235   15.704   78.090   16.536   8.3482   0.9406   8.6759   0.9530 -0.3276672 1.338980 
1 1 1  -18   31   21 o   9.0210   0.7602   82.328   13.330   99.561   22.258   72.690   16.645   9.6986   1.1475   8.3435   0.9975 1.355020 1.520410 
1 1 1  -18   31   22 o   15.661   0.7488  252.074   23.453   0.0000   0.0000  252.074   23.453  ?   ?    15.661   0.7488      ?      ? 
1 1 1  -18   31   23 o   8.4903   0.9865   75.964   16.752   0.0000   0.0000   75.964   16.752  ?   ?    8.4903   0.9865      ?      ? 
1 1 1  -18   31   24 o   5.5858   1.5982   36.984   18.757   0.0000   0.0000   36.984   18.757  ?   ?    5.5858   1.5982      ?      ? 
1 1 1  -18   31   25 o   11.463   0.7052  142.691   14.953  149.488   18.315  129.105   25.893   12.018   0.7620   10.908   1.1869 1.109560 1.410433 
1 1 1  -18   31   26 o   8.1324   0.9550   70.078   15.532   70.078   15.532   0.0000   0.0000   8.1324   0.9550  ?   ?       ?      ? 
1 1 1  -18   31   27 o   16.458   0.7232  281.160   23.804  281.160   23.804   0.0000   0.0000   16.458   0.7232  ?   ?       ?      ? 
1 1 1  -18   31   28 f   11.620   0.7473  140.882   15.981  132.112   18.967  162.344   29.672   11.187   0.8478   12.053   1.2309 -0.8667736 1.494563 
1 1 1  -18   31   29 o   6.2790   1.1030   43.609   12.804   34.866   15.081   66.184   24.233   5.3779   1.3915   7.1802   1.7117 -1.802276 2.205929 
1 1 1  -18   31   30 o   16.426   0.7282  291.325   20.943  286.217   24.351  305.842   41.048   16.510   0.7375   16.343   1.2558 0.1671352 1.456351 
1 1 1  -18   32    1 o   6.0090   0.9916   40.945   11.571   45.858   14.761   33.116   18.635   6.5473   1.1702   5.4708   1.6011 1.076490 1.983127 
1 1 1  -18   32    2 f   7.2770   0.9237   54.675   12.509   48.183   15.464   66.963   21.275   6.7063   1.1968   7.8477   1.4072 -1.141466 1.847328 
1 1 1  -18   32    3 o   6.7892   1.0059   48.352   12.274   45.169   14.570   56.135   22.783   6.4996   1.1635   7.0788   1.6412 -0.5792007 2.011780 
1 1 1  -18   32    4 o   2.9480   0.9504 -11.2722   10.187 -15.7022   11.553   4.2066   21.596   2.0482   0.9819   3.8479   1.6276 -1.799632 1.900888 
1 1 1  -18   32    5 o   14.115   0.5308  203.014   14.927  181.148   20.967  225.485   21.255   13.332   0.7863   14.899   0.7133 -1.567155 1.061662 
1 1 1  -18   32    6 o   4.0391   0.9376   14.595   9.6591   2.7874   13.454   27.152   13.875   3.0938   1.2953   4.9845   1.3559 -1.890693 1.875185 
1 1 1  -18   32    7 o   7.4359   0.7243   57.601   10.670   64.319   14.793   50.316   15.405   7.9116   0.9349   6.9603   1.1066 0.9513679 1.448663 
1 1 1  -18   32    8 o   19.443   0.4880  383.770   18.973  384.360   26.629  383.162   27.039   19.461   0.6842   19.425   0.6960 0.3532791E-01 0.9759499 
1 1 1  -18   32    9 o   11.713   0.5372  139.774   12.581  141.005   17.608  138.489   17.982   11.769   0.7480   11.657   0.7713 0.1119709 1.074454 
1 1 1  -18   32   10 o   13.880   0.5042  195.600   13.981  183.576   19.439  208.485   20.123   13.435   0.7235   14.324   0.7024 -0.8893795 1.008337 
1 1 1  -18   32   11 o   6.8489   0.6888   48.202   9.3829   46.706   12.547   50.099   14.132   6.7378   0.9311   6.9600   1.0153 -0.2221165 1.377583 
1 1 1  -18   32   12 o   15.274   0.4977  237.712   15.172  250.720   21.224  224.118   21.697   15.712   0.6754   14.836   0.7312 0.8764582 0.9954248 
1 1 1  -18   32   13 o   4.6328   0.8776   22.890   8.9531   10.800   12.568   35.345   12.757   3.5449   1.3219   5.7207   1.1548 -2.175849 1.755248 
1 1 1  -18   32   14 o   8.4550   0.6603   75.564   10.768   96.537   15.099   53.858   15.361   9.7191   0.7768   7.1909   1.0681 2.528207 1.320662 
1 1 1  -18   32   15 o   9.6537   0.5739   93.655   10.971   80.193   14.415  112.191   16.915   8.8443   0.8149   10.463   0.8083 -1.618819 1.147813 
1 1 1  -18   32   16 o   13.976   0.5313  200.346   14.799  210.859   20.472  188.838   21.418   14.377   0.7120   13.575   0.7889 0.8019342 1.062668 
1 1 1  -18   32   17 o   5.0669   0.9880   28.858   10.546   21.834   15.292   35.230   14.564   4.5011   1.4736   5.6326   1.3165 -1.131531 1.976004 
1 1 1  -18   32   18 o   6.0425   0.9249   40.580   10.854   41.970   15.287   39.168   15.413   6.1594   1.2826   5.9257   1.3328 0.2336359 1.849748 
1 1 1  -18   32   19 o   14.631   0.5135  220.197   14.975  230.184   20.673  209.169   21.722   14.999   0.6892   14.262   0.7615 0.7367334 1.027063 
1 1 1  -18   32   20 o   7.5976   0.8608   61.536   12.156   68.143   20.913   58.165   14.939   7.7694   1.3972   7.4258   1.0059 0.3436327 1.721614 
1 1 1  -18   32   21 o   11.959   0.6934  150.170   15.885  153.249   26.618  148.466   19.797   11.965   1.1123   11.953   0.8281 0.1134682E-01 1.386743 
1 1 1  -18   32   22 o   12.376   0.6917  160.316   16.181  166.303   27.988  157.311   19.831   12.441   1.1248   12.310   0.8055 0.1316967 1.383476 
1 1 1  -18   32   23 o   15.794   0.6163  252.868   18.791  293.310   31.796  231.161   23.295   16.663   0.9541   14.925   0.7804 1.737869 1.232592 
1 1 1  -18   32   24 o   10.527   0.7373  124.589   14.113  135.695   17.317  102.624   24.353   11.430   0.7575   9.6246   1.2651 1.805307 1.474594 
1 1 1  -18   32   25 o   3.8574   1.0226   15.053   10.499   14.943   13.443   15.226   16.812   3.7816   1.3744   3.9331   1.5145 -0.1515095 2.045193 
1 1 1  -18   32   26 o   5.8505   1.0097   41.362   11.533   43.039   14.670   38.646   18.664   6.1218   1.2407   5.5792   1.5935 0.5425391 2.019489 
1 1 1  -18   32   27 o   7.4134   0.7671   60.443   11.329   53.906   15.766   67.421   16.290   6.9698   1.1311   7.8571   1.0366 -0.8873105 1.534240 
1 1 1  -18   32   28 o   5.0420   1.1662   29.451   12.381   24.503   14.480   42.903   23.877   4.4889   1.4310   5.5950   1.8418 -1.106020 2.332355 
1 1 1  -18   33    1 o   11.440   0.6778  132.603   15.064  124.976   18.934  145.754   24.864   11.036   0.8579   11.843   1.0497 -0.8073196 1.355647 
1 1 1  -18   33    2 o   12.112   0.6910  147.838   15.919  139.786   19.468  164.082   27.654   11.681   0.8334   12.543   1.1024 -0.8621988 1.381930 
1 1 1  -18   33    3 o   4.5508   1.0814   21.326   10.843   21.575   12.684   20.649   20.895   4.4627   1.3250   4.6389   1.7094 -0.1761718 2.162757 
1 1 1  -18   33    4 o   2.7694   0.7764  -2.3474   8.0951   12.817   10.566 -23.8964   12.596   3.5945   1.2259   1.9443   0.9532 1.650254 1.552818 
1 1 1  -18   33    5 o   7.1312   0.7786   55.245   10.450   40.886   15.176   68.190   14.410   6.1173   1.2815   8.1450   0.8846 -2.027703 1.557141 
1 1 1  -18   33    6 o   14.264   0.5101  207.606   14.518  200.779   21.034  213.819   20.064   14.029   0.7497   14.498   0.6919 -0.4696598 1.020195 
1 1 1  -18   33    7 o   3.7029   0.9103   7.1010   9.5058   26.606   14.812  -6.5571   12.395   4.9138   1.4244   2.4920   1.1339 2.421807 1.820623 
1 1 1  -18   33    8 o   6.0342   0.8940   39.818   10.441   38.982   14.925   40.619   14.612   5.9619   1.2892   6.1065   1.2388 -0.1446571 1.787944 
1 1 1  -18   33    9 o   6.0658   0.8692   39.877   10.339   33.870   14.838   45.545   14.415   5.5293   1.3528   6.6023   1.0916 -1.073020 1.738326 
1 1 1  -18   33   10 o   18.044   0.4957  331.632   17.886  322.525   25.056  341.093   25.539   17.790   0.7042   18.298   0.6979 -0.5079784 0.9914562 
1 1 1  -18   33   11 o   9.7322   0.5944   97.709   11.448  115.350   16.376   80.849   16.010   10.615   0.7713   8.8490   0.9046 1.766455 1.188813 
1 1 1  -18   33   12 o   13.692   0.5106  192.656   13.886  212.440   19.323  171.528   19.968   14.443   0.6689   12.940   0.7716 1.503544 1.021152 
1 1 1  -18   33   13 o   4.3117   0.9357   20.231   8.8435   19.578   12.709   20.844   12.313   4.2569   1.3387   4.3664   1.3076 -0.1094456 1.871341 
1 1 1  -18   33   14 o   2.5652   0.7502  -3.9779   7.2156 -15.9626   9.8174   10.103   10.641   1.7954   0.8715   3.3350   1.2212 -1.539617 1.500318 
1 1 1  -18   33   15 o   4.9444   0.7938   29.524   8.4718   43.176   10.916   8.8482   13.434   6.4620   0.8446   3.4267   1.3442 3.035319 1.587537 
1 1 1  -18   33   16 o   4.4705   0.9492   21.036   9.3461   30.922   14.432   13.897   12.265   5.2181   1.3667   3.7229   1.3177 1.495205 1.898445 
1 1 1  -18   33   17 o   2.8884   0.8746   1.3042   9.0320  -0.4878   12.732   3.1193   12.814   2.7845   1.2144   2.9923   1.2591 -0.2077990 1.749292 
1 1 1  -18   33   18 o   10.568   0.5982  116.520   12.602  125.904   17.729  106.937   17.917   11.019   0.8045   10.117   0.8855 0.9019632 1.196405 
1 1 1  -18   33   19 o   16.171   0.5106  269.227   16.498  262.945   22.754  276.190   23.956   15.979   0.7120   16.363   0.7320 -0.3840227 1.021132 
1 1 1  -18   33   20 o   18.924   0.6049  371.273   21.998  384.762   36.775  363.757   27.451   19.080   0.9637   18.767   0.7314 0.3126144 1.209797 
1 1 1  -18   33   21 o   6.9607   0.9850   61.277   12.060   41.707   22.207   69.463   14.363   5.7919   1.7608   8.1294   0.8834 -2.337517 1.969989 
1 1 1  -18   33   22 o   6.8829   0.9616   60.622   12.047   37.238   20.611   72.756   14.847   5.4698   1.7023   8.2960   0.8948 -2.826200 1.923198 
1 1 1  -18   33   23 o   9.4772   0.8594  108.999   13.750  125.229   16.878   76.971   23.708   10.946   0.7709   8.0081   1.5362 2.938202 1.718751 
1 1 1  -18   33   24 f   2.4651   0.8018  -8.5174   9.4759  -0.3012   12.273 -20.6449   14.911   2.6980   1.1840   2.2323   1.0814 0.4656467 1.603547 
1 1 1  -18   33   25 o   8.7823   0.8007   88.068   13.139   93.889   16.394   77.619   21.967   9.3794   0.8739   8.1852   1.3419 1.194185 1.601382 
1 1 1  -18   33   26 o   3.3277   0.9047   6.2476   10.219   20.661   13.232 -15.0611   16.089   4.1746   1.3709   2.4809   1.1809 1.693660 1.809430 
1 1 1  -18   34    1 o   12.282   0.7180  160.205   17.014  169.244   21.813  146.164   27.186   12.810   0.8514   11.754   1.1564 1.055577 1.436057 
1 1 1  -18   34    2 o   5.7143   1.0964   38.288   12.643   41.705   15.489   31.467   21.887   6.1385   1.3020   5.2902   1.7644 0.8482866 2.192819 
1 1 1  -18   34    3 o   22.448   0.6094  523.117   26.466  533.188   33.658  506.805   42.835   22.826   0.7373   22.070   0.9704 0.7557259 1.218756 
1 1 1  -18   34    4 o   3.8446   0.9654   13.511   9.1760   19.640   14.850   9.7261   11.671   4.3113   1.4533   3.3779   1.2710 0.9334621 1.930714 
1 1 1  -18   34    5 o   17.338   0.5049  305.488   17.439  346.166   25.670  270.626   23.764   18.412   0.6971   16.263   0.7306 2.148998 1.009795 
1 1 1  -18   34    6 o   13.276   0.5340  179.144   14.118  200.561   21.120  161.845   18.982   13.988   0.7550   12.565   0.7553 1.422548 1.067934 
1 1 1  -18   34    7 o   12.363   0.5357  157.088   13.179  153.158   19.482  160.403   17.895   12.203   0.7983   12.523   0.7145 -0.3198862 1.071337 
1 1 1  -18   34    8 o   10.468   0.5760  112.605   11.989  130.035   17.436   96.971   16.513   11.249   0.7750   9.6873   0.8523 1.562066 1.151931 
1 1 1  -18   34    9 o   8.0932   0.6552   68.283   10.574   66.341   15.424   70.005   14.524   7.9702   0.9676   8.2162   0.8838 -0.2460699 1.310496 
1 1 1  -18   34   10 o   6.7224   0.8012   50.033   10.187   62.527   14.109   36.422   14.726   7.7501   0.9102   5.6946   1.3189 2.055454 1.602485 
1 1 1  -18   34   11 o   2.0807   0.6976 -13.9288   7.9479 -21.3743   11.201  -6.3784   11.280   1.8204   0.8937   2.3409   1.0715 -0.5205244 1.395272 
1 1 1  -18   34   12 o   4.7392   0.9226   25.132   9.1313   19.813   12.600   31.015   13.252   4.2332   1.3333   5.2452   1.2755 -1.012024 1.845144 
1 1 1  -18   34   13 o   6.7724   0.6970   48.386   9.4365   49.997   13.360   46.783   13.330   6.8906   0.9695   6.6542   1.0016 0.2364755 1.393964 
1 1 1  -18   34   14 o   8.3753   0.5844   72.178   9.6931   68.067   12.707   77.900   14.990   8.1088   0.7835   8.6417   0.8673 -0.5328684 1.168837 
1 1 1  -18   34   15 o   11.447   0.5530  135.689   12.654  130.128   17.779  141.397   18.014   11.203   0.7935   11.690   0.7705 -0.4868860 1.106004 
1 1 1  -18   34   16 o   6.2750   0.8304   42.839   10.169   50.588   15.102   36.411   13.755   6.8671   1.0996   5.6829   1.2446 1.184167 1.660819 
1 1 1  -18   34   17 o   5.6737   0.8525   36.175   9.3384   36.184   13.916   36.167   12.596   5.6458   1.2639   5.7016   1.1444 -0.5573988E-01 1.704978 
1 1 1  -18   34   18 o   7.8175   0.6830   65.184   10.625   59.947   15.318   70.041   14.751   7.4856   1.0231   8.1494   0.9051 -0.6637740 1.366001 
1 1 1  -18   34   19 o   9.7878   0.7155   98.520   13.655  123.478   22.610   84.189   17.133   10.692   1.0574   8.8840   0.9643 1.807666 1.431015 
1 1 1  -18   34   20 o   2.9937   0.9104  -3.9804   9.5825   14.149   17.130 -12.2380   11.561   3.8727   1.5182   2.1148   1.0050 1.757993 1.820758 
1 1 1  -18   34   21 o   6.8534   0.9098   55.975   11.674   44.295   18.521   63.672   15.036   6.0118   1.5351   7.6950   0.9770 -1.683198 1.819596 
1 1 1  -18   34   22 o   7.1490   0.9506   58.893   13.219   73.599   19.749   46.956   17.793   8.0808   1.2220   6.2172   1.4564 1.863539 1.901179 
1 1 1  -18   34   23 o   4.5160   0.9883   24.780   9.9809   28.782   13.707   20.263   14.562   4.8800   1.3558   4.1521   1.4382 0.7278152 1.976511 
1 1 1  -18   35    1 o   9.5493   0.8075  100.222   14.741  107.690   18.833   88.409   23.686   10.131   0.9295   8.9676   1.3207 1.163442 1.614946 
1 1 1  -18   35    2 o   8.1146   0.9382   77.470   13.511   86.699   16.765   60.368   22.822   9.0941   0.9218   7.1351   1.6344 1.958921 1.876398 
1 1 1  -18   35    3 o   3.5738   1.0139   9.2889   11.037   10.201   15.003   8.2125   16.295   3.5910   1.4167   3.5566   1.4508 0.3437805E-01 2.027800 
1 1 1  -18   35    4 o   8.0696   0.7088   69.348   11.320   64.098   16.815   73.699   15.309   7.7508   1.0847   8.3884   0.9125 -0.6375523 1.417523 
1 1 1  -18   35    5 o   9.5038   0.7798   95.898   13.184   97.986   25.160   95.108   15.479   9.4320   1.3337   9.5756   0.8083 -0.1436272 1.559538 
1 1 1  -18   35    6 o   8.4563   0.9024   80.703   12.708   74.804   24.708   82.825   14.818   7.9860   1.6026   8.9266   0.8300 -0.9405608 1.804820 
1 1 1  -18   35    7 o   3.8916   0.9469   15.716   8.8467   18.256   13.593   13.849   11.652   4.1082   1.3904   3.6751   1.2857 0.4331443 1.893781 
1 1 1  -18   35    8 o   10.354   0.5734  110.838   11.844  122.471   17.326  100.634   16.228   10.868   0.7971   9.8396   0.8246 1.028753 1.146886 
1 1 1  -18   35    9 o   13.185   0.5188  179.576   13.612  202.202   19.427  157.758   19.077   14.024   0.6926   12.346   0.7726 1.677916 1.037606 
1 1 1  -18   35   10 o   19.575   0.4866  394.116   19.042  402.103   26.729  385.885   27.135   19.786   0.6754   19.364   0.7007 0.4225655 0.9732168 
1 1 1  -18   35   11 o   3.5613   0.9011   11.870   8.3737   18.052   12.195   6.3548   11.518   4.0495   1.3155   3.0731   1.2318 0.9764762 1.802191 
1 1 1  -18   35   12 o   8.6893   0.6116   79.180   10.604   83.128   14.786   75.000   15.216   8.9289   0.8280   8.4497   0.9004 0.4792595 1.223185 
1 1 1  -18   35   13 o   4.8488   0.8400   25.409   7.9816   20.365   10.182   33.448   12.854   4.2566   1.1630   5.4410   1.2123 -1.184484 1.679957 
1 1 1  -18   35   14 o   4.3391   0.8354   20.361   8.3018   7.5213   11.523   34.219   11.971   3.1395   1.2407   5.5388   1.1191 -2.399275 1.670838 
1 1 1  -18   35   15 o   11.647   0.5480  142.765   12.597  166.446   17.685  118.375   17.948   12.683   0.6972   10.612   0.8456 2.070762 1.095991 
1 1 1  -18   35   16 o   2.4987   0.7622  -1.1911   7.4294 -11.1040   11.630   5.6440   9.6569   2.1641   1.0224   2.8334   1.1307 -0.6692991 1.524367 
1 1 1  -18   35   17 o   6.5836   0.7666   47.576   9.8664   52.039   14.399   43.626   13.546   6.9314   1.0387   6.2358   1.1277 0.6956587 1.533142 
1 1 1  -18   35   18 o   7.1046   0.7659   55.071   10.547   66.295   15.786   46.022   14.174   7.8282   1.0083   6.3811   1.1531 1.447120 1.531729 
1 1 1  -18   35   19 o   2.9689   0.8920   3.3696   8.5573   6.8395   15.607   1.8781   10.233   3.3316   1.3950   2.6062   1.1120 0.7254176 1.784036 
1 1 1  -18   35   20 o   6.1404   0.8876   44.103   10.414   44.287   16.091   43.971   13.660   6.0764   1.3582   6.2044   1.1430 -0.1279907 1.775111 
1 1 1  -18   36    1 o   7.9895   0.8982   71.715   13.345   72.785   16.754   69.859   22.072   8.2521   1.0151   7.7269   1.4822 0.5252647 1.796468 
1 1 1  -18   36    2 o   4.2944   0.9681   20.565   10.551   31.632   13.795   4.9668   16.377   5.2348   1.3184   3.3539   1.4180 1.880923 1.936175 
1 1 1  -18   36    3 o   11.246   0.5850  132.184   13.028  132.276   19.828  132.115   17.283   11.215   0.8840   11.277   0.7663 -0.6233215E-01 1.169916 
1 1 1  -18   36    4 o   5.6874   0.9205   36.596   10.279   45.880   15.377   29.099   13.820   6.3663   1.2523   5.0084   1.3493 1.357972 1.840922 
1 1 1  -18   36    5 o   9.6654   0.6124   97.792   11.811  107.282   17.208   89.339   16.241   10.116   0.8506   9.2153   0.8812 0.9001837 1.224724 
1 1 1  -18   36    6 o   10.422   0.5855  114.073   12.146  108.142   17.745  119.300   16.660   10.139   0.8751   10.705   0.7782 -0.5657310 1.171040 
1 1 1  -18   36    7 o   7.1231   0.7878   57.624   10.401   38.631   14.982   75.297   14.452   5.7796   1.3245   8.4667   0.8535 -2.687113 1.575613 
1 1 1  -18   36    8 o   3.4381   0.8915   10.184   8.6902   0.8383   12.616   18.621   11.988   2.8111   1.2175   4.0651   1.3026 -1.254008 1.782988 
1 1 1  -18   36    9 o   6.6132   0.7093   46.810   9.3656   48.651   13.737   45.212   12.802   6.7262   1.0212   6.5001   0.9848 0.2260880 1.418632 
1 1 1  -18   36   10 o   7.4407   0.6594   58.905   9.8110   59.964   14.065   57.901   13.692   7.5035   0.9372   7.3778   0.9279 0.1257415 1.318887 
1 1 1  -18   36   11 o   2.7740   0.6855  -3.5680   7.0550 -30.0505   10.492   18.291   9.5319   1.5280   0.7682   4.0200   1.1355 -2.491968 1.370944 
1 1 1  -18   36   12 o   4.7812   0.8240   26.551   8.0645   35.175   11.236   17.389   11.582   5.6337   1.0354   3.9286   1.2822 1.705074 1.648068 
1 1 1  -18   36   13 o   4.4812   0.8448   23.157   7.6820   23.595   10.256   22.596   11.595   4.5497   1.1317   4.4127   1.2545 0.1370702 1.689557 
1 1 1  -18   36   14 o   6.0306   1.0379   41.433   11.372   37.848   13.315   51.098   21.864   5.7421   1.1981   6.3191   1.6950 -0.5770054 2.075709 
1 1 1  -18   36   15 o   7.3789   0.9150   59.627   11.590   55.915   13.415   70.557   23.017   7.2122   0.9300   7.5456   1.5760 -0.3334012 1.829994 
1 1 1  -18   36   16 o   3.6060   1.0292   10.697   10.168   9.3706   11.683   14.842   20.648   3.2294   1.2572   3.9826   1.6298 -0.7532012 2.058379 
1 1 1  -18   36   17 o   4.5179   0.9079   24.008   8.4689   26.064   13.373   22.632   10.943   4.6444   1.3555   4.3914   1.2081 0.2530327 1.815720 
1 1 1  -18   37    1 f   3.3923   0.9424   4.4002   10.298  -8.5236   13.611   21.703   15.749   2.4699   1.1470   4.3146   1.4956 -1.844735 1.884776 
1 1 1  -18   37    2 o   3.1318   0.8272  -6.2948   10.180   23.352   13.515 -45.1669   15.476   4.4466   1.3776   1.8170   0.9159 2.629582 1.654343 
1 1 1  -18   37    3 o   9.6675   0.5995   96.368   11.430  121.415   17.758   78.652   14.935   10.725   0.8279   8.6101   0.8673 2.114961 1.198977 
1 1 1  -18   37    4 o   10.438   0.5765  113.895   11.964  123.444   18.140  106.543   15.917   10.806   0.8394   10.070   0.7904 0.7360268 1.152916 
1 1 1  -18   37    5 o   5.0370   0.9260   29.417   9.3111   33.620   14.533   26.490   12.127   5.3127   1.3615   4.7612   1.2556 0.5514770 1.852052 
1 1 1  -18   37    6 o   7.9719   0.6626   67.838   10.538   73.467   15.562   63.070   14.322   8.2740   0.9404   7.6699   0.9337 0.6040654 1.325176 
1 1 1  -18   37    7 o   6.4084   0.7739   45.638   9.6171   53.674   13.923   38.305   13.299   7.0423   0.9886   5.7745   1.1911 1.267796 1.547889 
1 1 1  -18   37    8 o   9.0955   0.6047   87.965   10.994   89.358   15.408   86.521   15.692   9.1787   0.8393   9.0123   0.8706 0.1664133 1.209304 
1 1 1  -18   37    9 o   5.7808   0.8109   38.094   9.1576   27.768   12.761   49.056   13.149   4.8350   1.2941   6.7267   0.9774 -1.891712 1.621719 
1 1 1  -18   37   10 o   8.5663   0.6142   78.624   10.480   83.153   14.509   73.685   15.154   8.8552   0.8193   8.2774   0.9154 0.5777617 1.228437 
1 1 1  -18   37   11 o   4.8921   0.8898   28.449   8.7948   31.404   12.254   25.309   12.630   5.1848   1.2047   4.5993   1.3099 0.5855207 1.779622 
1 1 1  -18   37   12 f   4.3076   0.8209   22.601   7.5284   28.056   9.6651   14.185   12.005   5.0008   1.0013   3.6144   1.3010 1.386347 1.641712 
1 1 1  -17    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    0    3 o   13.461   1.0261  184.465   27.256   0.0000   0.0000  184.465   27.256   13.461   1.0261   13.461   1.0261 -0.000000 0.000000 
1 1 1  -17    0    4 o   28.288   1.0145  803.895   57.227   0.0000   0.0000  803.895   57.227   28.288   1.0145   28.288   1.0145 -0.000000 0.000000 
1 1 1  -17    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17    0    7 f   31.588   1.0560  1001.93   66.546  1001.93   66.546   0.0000   0.0000   31.588   1.0560   31.588   1.0560 -0.000000 0.000000 
1 1 1  -17    0    8 o   5.2096   2.0316   37.251   20.205   37.251   20.205   0.0000   0.0000   5.2096   2.0316   5.2096   2.0316 -0.000000 0.000000 
1 1 1  -17    0    9 o   83.029   1.9390  6925.24  321.594  6925.24  321.594   0.0000   0.0000   83.029   1.9390   83.029   1.9390 -0.000000 0.000000 
1 1 1  -17    0   10 o   42.127   1.1879  1780.95   99.906  1780.95   99.906   0.0000   0.0000   42.127   1.1879   42.127   1.1879 -0.000000 0.000000 
1 1 1  -17    0   11 o   45.495   1.2369  2077.10  112.355  2077.10  112.355   0.0000   0.0000   45.495   1.2369   45.495   1.2369 -0.000000 0.000000 
1 1 1  -17    0   12 o   85.569   1.9811  7358.81  338.622  7358.81  338.622   0.0000   0.0000   85.569   1.9811   85.569   1.9811 -0.000000 0.000000 
1 1 1  -17    0   13 o   58.227   1.4524  3402.89  168.905  3402.89  168.905   0.0000   0.0000   58.227   1.4524   58.227   1.4524 -0.000000 0.000000 
1 1 1  -17    0   14 o   4.2657   2.0408   26.798   20.009   26.798   20.009   0.0000   0.0000   4.2657   2.0408   4.2657   2.0408 -0.000000 0.000000 
1 1 1  -17    0   15 o   95.508   2.1775  9176.05  415.446  9176.05  415.446   0.0000   0.0000   95.508   2.1775   95.508   2.1775 -0.000000 0.000000 
1 1 1  -17    0   16 o   19.757   0.6502  392.590   25.533  404.778   37.237  381.774   35.079   20.045   0.9334   19.468   0.9054 -0.000000 0.000000 
1 1 1  -17    0   17 o   8.2693   0.9675   73.506   14.641   79.281   21.685   68.668   19.848   8.5891   1.3658   7.9495   1.3706 -0.000000 0.000000 
1 1 1  -17    0   18 o   10.990   0.7548  123.667   16.176  137.042   23.836  112.247   22.024   11.558   1.0511   10.422   1.0834 -0.000000 0.000000 
1 1 1  -17    0   19 o   44.332   0.8346  1973.60   73.845  1948.84  105.743  1997.17  103.169   44.057   1.2021   44.607   1.1582 -0.000000 0.000000 
1 1 1  -17    0   20 o   19.973   0.6333  401.058   25.137  435.839   36.315  369.067   34.828   20.811   0.8760   19.136   0.9148 -0.000000 0.000000 
1 1 1  -17    0   21 o   49.187   0.8882  2429.22   87.233  2495.54  124.352  2364.97  122.402   49.850   1.2490   48.523   1.2632 -0.000000 0.000000 
1 1 1  -17    0   22 o   19.920   0.6298  399.928   24.963  395.487   35.820  404.122   34.808   19.809   0.9085   20.032   0.8726 -0.000000 0.000000 
1 1 1  -17    0   23 o   2.3307   1.0569   0.3592   11.209   2.7998   15.778  -2.1274   15.926   2.4416   1.5364   2.2198   1.4519 -0.000000 0.000000 
1 1 1  -17    0   24 o   61.095   1.0467  3757.71  127.720  3779.64  181.393  3736.14  179.863   61.271   1.4822   60.918   1.4782 -0.000000 0.000000 
1 1 1  -17    0   25 o   8.0839   0.9170   70.554   13.636   73.990   19.128   67.004   19.443   8.3292   1.2262   7.8387   1.3639 -0.000000 0.000000 
1 1 1  -17    0   26 f   22.333   0.6324  502.488   28.133  492.698   39.998  512.074   39.578   22.114   0.9078   22.552   0.8805 -0.000000 0.000000 
1 1 1  -17    0   27 o   49.190   0.8933  2437.18   87.750  2433.62  124.423  2440.71  123.773   49.153   1.2676   49.227   1.2590 -0.000000 0.000000 
1 1 1  -17    0   28 o   43.329   0.8245  1890.32   71.307  1837.70  100.923  1942.77  100.765   42.722   1.1832   43.937   1.1485 -0.000000 0.000000 
1 1 1  -17    0   29 o   18.442   0.6349  343.750   23.272  354.296   32.673  332.890   33.157   18.736   0.8763   18.148   0.9189 -0.000000 0.000000 
1 1 1  -17    0   30 o   63.836   1.0933  4123.10  139.388  4160.59  196.907  4085.44  197.343   64.131   1.5372   63.540   1.5550 -0.000000 0.000000 
1 1 1  -17    0   31 o   13.048   0.6870  173.088   17.648  156.839   24.244  191.403   25.739   12.383   0.9937   13.714   0.9489 -0.000000 0.000000 
1 1 1  -17    0   32 o   27.313   0.6743  751.174   36.690  701.475   51.082  804.135   52.732   26.374   0.9714   28.253   0.9355 -0.000000 0.000000 
1 1 1  -17    0   33 o   12.906   0.7033  170.066   17.858  166.849   24.283  173.855   26.354   12.780   0.9626   13.032   1.0258 -0.000000 0.000000 
1 1 1  -17    0   34 f   2.6167   1.0991   2.5971   11.728   16.217   15.465 -15.8342   17.990   3.3190   1.7497   1.9144   1.3305 -0.000000 0.000000 
1 1 1  -17    0   35 o   18.297   0.6750  340.799   24.398  358.209   33.330  320.700   35.811   18.822   0.8899   17.771   1.0151 -0.000000 0.000000 
1 1 1  -17    0   36 o   27.969   0.6915  789.931   38.519  799.268   53.304  779.726   55.726   28.150   0.9492   27.788   1.0057 -0.000000 0.000000 
1 1 1  -17    0   37 o   7.7128   1.7787   69.074   23.881   0.0000   0.0000   69.074   23.881   7.7128   1.7787   7.7128   1.7787 -0.000000 0.000000 
1 1 1  -17    0   38 o   18.738   0.9894  356.352   36.844   0.0000   0.0000  356.352   36.844   18.738   0.9894   18.738   0.9894 -0.000000 0.000000 
1 1 1  -17    0   39 o   20.863   0.9871  441.412   40.979   0.0000   0.0000  441.412   40.979   20.863   0.9871   20.863   0.9871 -0.000000 0.000000 
1 1 1  -17    0   40 o   5.8895   2.1944   47.816   24.058   0.0000   0.0000   47.816   24.058   5.8895   2.1944   5.8895   2.1944 -0.000000 0.000000 
1 1 1  -17    0   41 o   15.019   0.9760  230.380   29.033  230.380   29.033   0.0000   0.0000   15.019   0.9760   15.019   0.9760 -0.000000 0.000000 
1 1 1  -17    0   42 o   9.5000   1.2469   96.257   22.559   96.257   22.559   0.0000   0.0000   9.5000   1.2469   9.5000   1.2469 -0.000000 0.000000 
1 1 1  -17    0   43 o   4.2921   1.9453   27.761   18.016   27.761   18.016   0.0000   0.0000   4.2921   1.9453   4.2921   1.9453 -0.000000 0.000000 
1 1 1  -17    0   44 o   2.4976   1.1234   1.1109   12.932   9.1141   16.451 -11.8322   20.921   2.7903   1.6661   2.2049   1.5074 -0.000000 0.000000 
1 1 1  -17    0   45 o   18.860   0.6924  363.373   25.823  356.250   34.673  372.243   38.694   18.671   0.9339   19.048   1.0224 -0.000000 0.000000 
1 1 1  -17    0   46 o   8.0387   1.1045   72.175   15.590   64.642   20.011   83.808   24.867   7.5095   1.5016   8.5679   1.6200 -0.000000 0.000000 
1 1 1  -17    0   47 o   5.3637   1.4562   40.869   14.646   36.042   19.117   47.728   22.789   4.9452   1.9867   5.7822   2.1294 -0.000000 0.000000 
1 1 1  -17    0   48 o   7.2772   1.2366   61.570   15.409   44.134   19.496   90.588   25.151   5.6570   1.9226   8.8974   1.5557 -0.000000 0.000000 
1 1 1  -17    0   49 o   6.1671   1.3608   49.620   14.456   43.552   18.410   59.378   23.345   5.6685   1.8367   6.6658   2.0084 -0.000000 0.000000 
1 1 1  -17    0   50 o   3.3087   1.2525   17.042   13.016   26.503   16.513   1.5156   21.154   4.0508   1.8610   2.5667   1.6769 -0.000000 0.000000 
1 1 1  -17    0   51 o   2.5042   1.1552   0.9878   13.489  -3.8764   16.960   9.3633   22.254   2.1098   1.4177   2.8987   1.8243 -0.000000 0.000000 
1 1 1  -17    1    1 o   66.946   1.1577  4490.22  155.012  4490.22  155.012   0.0000   0.0000   66.946   1.1577  ?   ?       ?      ? 
1 1 1  -17    1    2 o   39.154   0.8249  1534.50   64.594  1534.50   64.594   0.0000   0.0000   39.154   0.8249  ?   ?       ?      ? 
1 1 1  -17    1    3 o   78.205   1.3081  6130.71  204.597  6130.71  204.597   0.0000   0.0000   78.205   1.3081  ?   ?       ?      ? 
1 1 1  -17    1    4 o   51.934   0.9616  2700.66   99.875  2700.66   99.875   0.0000   0.0000   51.934   0.9616  ?   ?       ?      ? 
1 1 1  -17    1    5 o   9.8493   0.8349   97.104   16.447   97.104   16.447   0.0000   0.0000   9.8493   0.8349  ?   ?       ?      ? 
1 1 1  -17    1    6 o   42.048   0.8377  1769.75   70.443  1769.75   70.443   0.0000   0.0000   42.048   0.8377  ?   ?       ?      ? 
1 1 1  -17    1    7 o   62.967   1.5523  3978.59  195.485  3978.59  195.485   0.0000   0.0000   62.967   1.5523  ?   ?       ?      ? 
1 1 1  -17    1    8 o   70.352   1.1967  4970.75  168.381  4980.73  238.073  4960.75  238.179   70.423   1.6903   70.281   1.6945 0.1421280 2.393406 
1 1 1  -17    1    9 o   70.748   1.2012  5028.61  169.936  5119.24  240.153  4937.72  240.499   71.390   1.6820   70.107   1.7152 1.283318 2.402305 
1 1 1  -17    1   10 o   83.249   1.3719  6973.58  228.399  6874.21  322.794  7073.22  323.216   82.652   1.9527   83.846   1.9274 -1.194550 2.743748 
1 1 1  -17    1   11 o   60.476   1.0587  3671.47  128.053  3697.37  180.983  3645.51  181.205   60.691   1.4910   60.262   1.5035 0.4290009 2.117456 
1 1 1  -17    1   12 o   39.812   0.8080  1589.13   64.312  1637.82   90.827  1540.17   91.076   40.425   1.1234   39.199   1.1617 1.226559 1.616046 
1 1 1  -17    1   13 o   89.877   1.4625  8137.95  262.895  8135.52  371.690  8140.38  371.889   89.864   2.0681   89.890   2.0686 -0.2666473E-01 2.925058 
1 1 1  -17    1   14 o   44.410   0.8539  1977.31   75.843  1996.47  107.175  1958.09  107.342   44.626   1.2008   44.194   1.2144 0.4323349 1.707867 
1 1 1  -17    1   15 o   30.338   0.6123  926.794   34.772  907.109   60.744  936.388   42.408   30.090   1.0094   30.587   0.6932 -0.4971485 1.224528 
1 1 1  -17    1   16 o   21.567   0.5611  457.764   22.739  488.835   40.266  443.216   27.553   22.090   0.9114   21.043   0.6547 1.047131 1.122150 
1 1 1  -17    1   17 o   39.473   0.5517  1560.29   43.551  1580.41   61.584  1540.16   61.597   39.728   0.7751   39.219   0.7853 0.5098381 1.103369 
1 1 1  -17    1   18 o   48.446   0.6235  2351.28   60.410  2322.33   85.399  2380.27   85.468   48.147   0.8869   48.745   0.8767 -0.5979309 1.247034 
1 1 1  -17    1   19 f   48.715   0.6258  2378.13   60.964  2321.54   86.177  2434.82   86.255   48.134   0.8952   49.296   0.8749 -1.162601 1.251693 
1 1 1  -17    1   20 o   16.674   0.4475  278.302   14.922  279.991   21.186  276.638   21.020   16.724   0.6334   16.624   0.6322 0.1003838 0.8949286 
1 1 1  -17    1   21 o   10.035   0.5176  101.510   10.316  112.570   14.381   89.787   14.806   10.602   0.6782   9.4667   0.7820 1.135740 1.035118 
1 1 1  -17    1   22 o   42.049   0.5672  1772.73   47.691  1724.12   67.387  1821.51   67.503   41.470   0.8125   42.628   0.7918 -1.157818 1.134455 
1 1 1  -17    1   23 o   27.988   0.4666  784.777   26.118  796.589   36.907  772.929   36.965   28.199   0.6544   27.776   0.6654 0.4227676 0.9332721 
1 1 1  -17    1   24 o   14.195   0.4522  201.915   12.834  203.872   18.002  199.891   18.302   14.265   0.6310   14.125   0.6479 0.1406794 0.9043628 
1 1 1  -17    1   25 o   39.192   0.5435  1541.16   42.590  1578.73   60.217  1503.56   60.245   39.672   0.7589   38.713   0.7781 0.9590607 1.086932 
1 1 1  -17    1   26 o   29.931   0.4790  898.325   28.674  888.520   40.512  908.168   40.591   29.767   0.6805   30.095   0.6744 -0.3280697 0.9580532 
1 1 1  -17    1   27 o   22.300   0.4443  498.606   19.818  496.583   28.017  500.632   28.036   22.255   0.6295   22.346   0.6273 -0.9074593E-01 0.8886776 
1 1 1  -17    1   28 o   32.020   0.4954  1028.59   31.727  1028.44   44.897  1028.74   44.841   32.018   0.7011   32.022   0.7002 -0.4802704E-02 0.9908568 
1 1 1  -17    1   29 o   3.9505   0.9088   15.204   8.2903   12.585   11.882   17.689   11.573   3.7279   1.2987   4.1731   1.2717 -0.4451871 1.817598 
1 1 1  -17    1   30 f   4.1890   0.7952   15.834   8.3519  -2.1717   11.826   33.750   11.797   2.6875   1.1713   5.6905   1.0759 -3.003044 1.590441 
1 1 1  -17    1   31 o   9.1277   0.5592   83.715   10.209   83.009   14.395   84.430   14.480   9.0889   0.7919   9.1665   0.7898 -0.7757664E-01 1.118451 
1 1 1  -17    1   32 o   22.058   0.4560  488.696   20.106  503.215   28.340  473.981   28.531   22.390   0.6329   21.727   0.6566 0.6632595 0.9119318 
1 1 1  -17    1   33 o   35.323   0.5260  1254.96   37.151  1217.29   52.445  1292.90   52.634   34.789   0.7538   35.858   0.7339 -1.069611 1.052050 
1 1 1  -17    1   34 o   16.758   0.4620  282.115   15.481  287.480   21.963  276.817   21.825   16.916   0.6492   16.599   0.6574 0.3176632 0.9239175 
1 1 1  -17    1   35 o   18.499   0.4597  344.295   16.967  316.321   23.951  372.476   24.040   17.740   0.6751   19.258   0.6242 -1.517469 0.9193974 
1 1 1  -17    1   36 o   10.741   0.5386  116.142   11.569  114.891   16.331  117.403   16.390   10.682   0.7644   10.799   0.7589 -0.1166763 1.077104 
1 1 1  -17    1   37 o   11.302   0.7002  132.925   14.486  120.144   25.748  138.845   17.523   10.863   1.1851   11.741   0.7462 -0.8780584 1.400474 
1 1 1  -17    1   38 o   19.498   0.6922  385.099   26.983  370.250   37.959  400.264   38.363   19.115   0.9929   19.882   0.9648 -0.7669926 1.384456 
1 1 1  -17    1   39 o   23.523   0.7030  562.010   33.062  547.238   46.935  576.558   46.580   23.210   1.0111   23.836   0.9771 -0.6259499 1.406052 
1 1 1  -17    1   40 o   9.6347   0.8561   93.965   16.496   93.965   16.496   0.0000   0.0000   9.6347   0.8561  ?   ?       ?      ? 
1 1 1  -17    1   41 o   6.3898   1.0075   44.273   13.283   22.857   18.905   65.156   18.667   4.8093   1.6397   7.9702   1.1711 -3.160860 2.014957 
1 1 1  -17    1   42 o   9.0335   0.8445   84.414   15.228   88.036   21.223   80.571   21.862   9.2444   1.1479   8.8226   1.2390 0.4218855 1.688998 
1 1 1  -17    1   43 o   7.9866   0.8721   71.273   12.584   53.306   20.314   82.461   16.029   6.9838   1.4992   8.9895   0.8916 -2.005780 1.744253 
1 1 1  -17    1   44 o   16.617   0.4993  280.364   16.591  277.237   23.650  283.393   23.280   16.523   0.7157   16.712   0.6965 -0.1892052 0.9986628 
1 1 1  -17    1   45 o   4.9316   0.9290   26.098   10.150   40.808   14.395   11.556   14.313   6.1430   1.2147   3.7203   1.4058 2.422667 1.857931 
1 1 1  -17    1   46 o   16.005   0.4986  261.076   15.944  245.961   22.376  276.666   22.724   15.527   0.7205   16.482   0.6894 -0.9544811 0.9971766 
1 1 1  -17    1   47 o   13.590   0.5204  189.481   14.134  184.960   20.203  193.815   19.781   13.423   0.7525   13.757   0.7190 -0.3330469 1.040775 
1 1 1  -17    1   48 o   5.1282   0.9358   30.247   9.8759   37.609   13.718   22.327   14.229   5.7996   1.2213   4.4567   1.4182 1.342855 1.871620 
1 1 1  -17    1   49 o   5.4536   0.9136   33.973   9.9160   26.346   13.742   42.258   14.322   4.7736   1.3686   6.1336   1.2105 -1.360003 1.827140 
1 1 1  -17    1   50 o   7.8025   0.7442   67.185   10.901   47.644   15.148   88.176   15.700   6.4702   1.2152   9.1348   0.8593 -2.664618 1.488320 
1 1 1  -17    1   51 o   3.2220   0.9307   6.7698   9.8846  -1.0589   14.882   12.950   13.223   2.8762   1.2810   3.5679   1.3505 -0.6917238 1.861378 
1 1 1  -17    2    1 o  129.285   2.0430 16812.98  528.252 16812.98  528.252   0.0000   0.0000  129.285   2.0430  ?   ?       ?      ? 
1 1 1  -17    2    2 o   56.219   1.0214  3165.17  114.843  3165.17  114.843   0.0000   0.0000   56.219   1.0214  ?   ?       ?      ? 
1 1 1  -17    2    3 o   49.240   0.9329  2427.58   91.868  2427.58   91.868   0.0000   0.0000   49.240   0.9329  ?   ?       ?      ? 
1 1 1  -17    2    4 o   46.124   0.8927  2129.85   82.350  2129.85   82.350   0.0000   0.0000   46.124   0.8927  ?   ?       ?      ? 
1 1 1  -17    2    5 o   16.980   0.6930  288.514   23.534  288.514   23.534   0.0000   0.0000   16.980   0.6930  ?   ?       ?      ? 
1 1 1  -17    2    6 o   77.645   1.2922  6043.15  200.659  6043.15  200.659   0.0000   0.0000   77.645   1.2922  ?   ?       ?      ? 
1 1 1  -17    2    7 o   58.628   1.0353  3442.64  121.397  3442.64  121.397   0.0000   0.0000   58.628   1.0353  ?   ?       ?      ? 
1 1 1  -17    2    8 o   58.447   1.0298  3421.56  120.378  3421.56  120.378   0.0000   0.0000   58.447   1.0298  ?   ?       ?      ? 
1 1 1  -17    2    9 o   13.223   0.7268  175.334   19.196  179.897   26.704  170.456   27.612   13.402   0.9963   13.044   1.0584 0.3577385 1.453559 
1 1 1  -17    2   10 o   8.8227   0.9273   79.592   15.823   92.329   22.416   66.945   22.338   9.5979   1.1678   8.0475   1.4408 1.550390 1.854597 
1 1 1  -17    2   11 o   65.756   1.1287  4343.82  148.364  4173.60  209.390  4515.44  210.249   64.457   1.6243   67.055   1.5677 -2.598152 2.257443 
1 1 1  -17    2   12 o   22.759   0.6774  519.105   30.805  492.544   43.517  545.784   43.613   22.175   0.9812   23.344   0.9341 -1.169533 1.354772 
1 1 1  -17    2   13 o   51.074   0.9349  2616.68   95.488  2652.01  134.806  2581.10  135.276   51.421   1.3108   50.727   1.3334 0.6946716 1.869786 
1 1 1  -17    2   14 o   96.817   1.5616  9454.96  302.294  9177.79  427.129  9733.11  427.889   95.384   2.2390   98.250   2.1775 -2.866417 3.123266 
1 1 1  -17    2   15 o   34.747   0.6367  1200.20   41.718  1236.15   72.769  1182.61   50.917   35.123   1.0359   34.371   0.7407 0.7517815 1.273485 
1 1 1  -17    2   16 o   20.044   0.5490  385.269   20.843  454.755   37.021  353.024   25.219   21.308   0.8687   18.780   0.6714 2.527945 1.097955 
1 1 1  -17    2   17 o   40.704   0.5603  1659.12   45.616  1658.27   64.407  1659.97   64.614   40.694   0.7914   40.715   0.7935 -0.2069473E-01 1.120666 
1 1 1  -17    2   18 o   30.019   0.4851  902.255   29.121  924.501   41.205  880.057   41.161   30.389   0.6780   29.649   0.6941 0.7402287 0.9702811 
1 1 1  -17    2   19 o  107.329   1.2024 11604.43  258.114 11647.53  364.959 11561.30  365.097  107.531   1.6970  107.129   1.7040 0.4020004 2.404890 
1 1 1  -17    2   20 o   78.749   0.9110  6228.50  143.479  6170.23  202.784  6286.91  203.035   78.379   1.2936   79.119   1.2831 -0.7403870 1.822019 
1 1 1  -17    2   21 o   27.716   0.4686  769.271   25.972  773.452   36.608  765.034   36.854   27.792   0.6586   27.640   0.6667 0.1521130 0.9371436 
1 1 1  -17    2   22 o   12.351   0.4780  152.797   11.806  150.585   16.610  155.055   16.785   12.260   0.6774   12.441   0.6746 -0.1807156 0.9559584 
1 1 1  -17    2   23 f   41.507   0.5622  1727.40   46.662  1694.82   65.904  1760.15   66.075   41.114   0.8015   41.900   0.7885 -0.7866707 1.124317 
1 1 1  -17    2   24 f   27.956   0.4658  783.185   26.038  758.280   36.711  808.398   36.937   27.508   0.6673   28.404   0.6502 -0.8960247 0.9316738 
1 1 1  -17    2   25 o   25.658   0.4565  659.847   23.426  660.594   33.047  659.092   33.214   25.673   0.6436   25.644   0.6476 0.2955818E-01 0.9130276 
1 1 1  -17    2   26 o   4.0164   0.8967   15.711   8.2179   20.582   11.759   11.061   11.489   4.4578   1.2620   3.5751   1.2743 0.8826673 1.793391 
1 1 1  -17    2   27 o   33.876   0.5058  1151.71   34.264  1175.81   48.395  1127.48   48.518   34.233   0.7068   33.519   0.7237 0.7135811 1.011638 
1 1 1  -17    2   28 o   40.148   0.5548  1618.38   44.543  1603.73   62.979  1633.03   63.007   39.965   0.7879   40.330   0.7811 -0.3647995 1.109510 
1 1 1  -17    2   29 o   11.791   0.4884  139.527   11.509  132.828   16.191  146.368   16.364   11.504   0.7037   12.078   0.6774 -0.5737381 0.9767893 
1 1 1  -17    2   30 o   34.188   0.5130  1174.01   35.079  1184.07   49.596  1163.94   49.622   34.335   0.7222   34.040   0.7289 0.2945595 1.026096 
1 1 1  -17    2   31 o   31.316   0.4949  984.455   30.994  989.182   43.799  979.714   43.866   31.392   0.6976   31.241   0.7021 0.1513405 0.9897277 
1 1 1  -17    2   32 o   35.092   0.5224  1237.99   36.662  1248.09   51.818  1227.86   51.877   35.236   0.7353   34.948   0.7422 0.2883530 1.044762 
1 1 1  -17    2   33 o   18.312   0.4549  336.984   16.639  315.733   23.469  358.463   23.594   17.729   0.6619   18.895   0.6243 -1.166319 0.9098814 
1 1 1  -17    2   34 o   11.794   0.5112  139.782   12.052  134.156   16.792  145.759   17.307   11.549   0.7270   12.039   0.7188 -0.4898739 1.022323 
1 1 1  -17    2   35 o   28.774   0.4866  832.419   28.000  843.054   39.557  821.740   39.639   28.959   0.6830   28.589   0.6933 0.3706970 0.9731731 
1 1 1  -17    2   36 o   8.7154   0.6228   76.854   10.745   91.199   15.428   63.344   14.973   9.5133   0.8109   7.9176   0.9455 1.595704 1.245625 
1 1 1  -17    2   37 o   11.765   0.6602  132.585   14.469  160.427   26.686  120.991   17.221   12.574   1.0611   10.956   0.7859 1.618666 1.320457 
1 1 1  -17    2   38 o   28.322   0.7152  813.342   40.513  813.462   57.155  813.221   57.434   28.325   1.0089   28.319   1.0141 0.6198883E-02 1.430446 
1 1 1  -17    2   39 o   16.443   0.7181  274.672   23.613  270.326   33.158  279.143   33.634   16.311   1.0164   16.576   1.0146 -0.2643719 1.436118 
1 1 1  -17    2   40 o   23.368   0.6729  550.213   31.448  550.213   31.448   0.0000   0.0000   23.368   0.6729  ?   ?       ?      ? 
1 1 1  -17    2   41 o   10.085   0.7698  104.111   15.508   99.856   22.140  108.209   21.727   9.8761   1.1209   10.294   1.0553 -0.4184065 1.539510 
1 1 1  -17    2   42 o   17.679   0.6505  318.864   22.983  306.378   32.622  331.170   32.386   17.327   0.9414   18.031   0.8981 -0.7036877 1.301034 
1 1 1  -17    2   43 o   5.2044   1.0391   27.277   11.332   41.012   18.273   18.695   14.444   6.1125   1.5048   4.2963   1.4334 1.816199 2.078252 
1 1 1  -17    2   44 o   5.5506   0.8335   34.577   10.211   6.5423   14.767   60.270   14.136   3.4369   1.3887   7.6642   0.9222 -4.227371 1.667046 
1 1 1  -17    2   45 o   8.7621   0.6543   79.141   11.351   93.679   16.319   65.515   15.799   9.5617   0.8533   7.9626   0.9921 1.599067 1.308584 
1 1 1  -17    2   46 o   11.664   0.5551  139.375   12.944  141.229   18.149  137.456   18.466   11.747   0.7725   11.581   0.7973 0.1666059 1.110109 
1 1 1  -17    2   47 o   5.0641   0.9738   29.023   10.277   22.918   14.763   34.764   14.316   4.5538   1.4441   5.5743   1.3068 -1.020497 1.947610 
1 1 1  -17    2   48 o   6.6964   0.7770   48.509   10.154   52.877   14.482   44.284   14.242   7.0614   1.0254   6.3315   1.1678 0.7298784 1.554066 
1 1 1  -17    2   49 o   8.2372   0.6579   71.711   10.832   69.328   15.349   74.075   15.288   8.0922   0.9484   8.3822   0.9119 -0.2899961 1.315719 
1 1 1  -17    2   50 o   6.7893   0.9072   53.237   11.661   49.629   18.696   55.535   14.918   6.4203   1.4855   7.1582   1.0420 -0.7378950 1.814492 
1 1 1  -17    2   51 o   6.2155   1.0529   48.537   12.247   43.844   23.312   50.327   14.393   5.6787   1.8162   6.7524   1.0658 -1.073733 2.105823 
1 1 1  -17    3    1 o   22.469   0.7119  505.224   31.992  505.224   31.992   0.0000   0.0000   22.469   0.7119  ?   ?       ?      ? 
1 1 1  -17    3    2 f   56.025   1.0158  3143.42  113.820  3143.42  113.820   0.0000   0.0000   56.025   1.0158  ?   ?       ?      ? 
1 1 1  -17    3    3 o   58.904   1.0500  3475.13  123.693  3475.13  123.693   0.0000   0.0000   58.904   1.0500  ?   ?       ?      ? 
1 1 1  -17    3    4 f   22.433   0.6957  503.603   31.215  503.603   31.215   0.0000   0.0000   22.433   0.6957  ?   ?       ?      ? 
1 1 1  -17    3    5 f   83.763   1.3787  7035.55  230.968  7035.55  230.968   0.0000   0.0000   83.763   1.3787  ?   ?       ?      ? 
1 1 1  -17    3    6 o   70.434   1.1946  4971.40  168.284  4971.40  168.284   0.0000   0.0000   70.434   1.1946  ?   ?       ?      ? 
1 1 1  -17    3    7 o   61.874   1.0778  3835.20  133.370  3835.20  133.370   0.0000   0.0000   61.874   1.0778  ?   ?       ?      ? 
1 1 1  -17    3    8 o   65.114   1.1178  4248.26  145.575  4248.26  145.575   0.0000   0.0000   65.114   1.1178  ?   ?       ?      ? 
1 1 1  -17    3    9 o   51.938   0.9458  2701.50   98.244  2701.50   98.244   0.0000   0.0000   51.938   0.9458  ?   ?       ?      ? 
1 1 1  -17    3   10 o   57.879   1.0275  3361.92  118.940  3325.14  167.665  3399.17  168.753   57.560   1.4564   58.198   1.4498 -0.6381378 2.055025 
1 1 1  -17    3   11 o   26.886   0.6979  724.345   37.514  741.372   52.829  707.026   53.279   27.206   0.9709   26.567   1.0027 0.6391087 1.395776 
1 1 1  -17    3   12 o   86.113   1.4109  7467.97  242.959  7599.35  343.211  7336.00  343.983   86.878   1.9752   85.348   2.0152 1.530388 2.821793 
1 1 1  -17    3   13 o   38.299   0.7877  1469.91   60.337  1462.58   85.027  1477.35   85.634   38.203   1.1128   38.395   1.1152 -0.1921921 1.575430 
1 1 1  -17    3   14 f   90.338   1.2645  8204.81  215.188  8215.90  373.320  8199.29  263.337   90.298   2.0672   90.379   1.4569 -0.8113861E-01 2.528950 
1 1 1  -17    3   15 f   81.057   1.1436  6575.69  174.953  6692.15  303.618  6517.79  214.064   81.523   1.8622   80.591   1.3281 0.9325485 2.287233 
1 1 1  -17    3   16 o   37.453   0.6720  1416.13   47.056  1375.15   82.228  1436.08   57.380   37.034   1.1102   37.872   0.7575 -0.8383560 1.344005 
1 1 1  -17    3   17 o   3.7539   0.9772   10.976   9.9380   0.6715   16.975   16.350   12.258   3.4133   1.4434   4.0944   1.3178 -0.6810987 1.954479 
1 1 1  -17    3   18 o   83.197   0.9547  6952.32  158.853  6869.12  224.516  7035.73  224.789   82.697   1.3575   83.698   1.3429 -1.000862 1.909449 
1 1 1  -17    3   19 o   41.775   0.5658  1748.01   47.269  1737.45   66.782  1758.61   66.915   41.648   0.8017   41.901   0.7985 -0.2530174 1.131532 
1 1 1  -17    3   20 f   55.988   0.6905  3142.80   77.313  3166.42  109.199  3119.05  109.477   56.200   0.9715   55.776   0.9814 0.4233780 1.380939 
1 1 1  -17    3   21 o   29.741   0.4791  886.112   28.488  907.947   40.187  864.055   40.390   30.110   0.6674   29.371   0.6876 0.7381516 0.9581895 
1 1 1  -17    3   22 o   8.2474   0.5858   68.688   9.5691   57.951   13.577   79.284   13.488   7.6007   0.8932   8.8942   0.7583 -1.293475 1.171636 
1 1 1  -17    3   23 o   24.857   0.4529  619.000   22.514  623.424   31.723  614.511   31.958   24.947   0.6358   24.768   0.6452 0.1795979 0.9058155 
1 1 1  -17    3   24 o   16.454   0.4425  271.368   14.557  278.282   20.484  264.315   20.691   16.667   0.6145   16.242   0.6370 0.4247303 0.8850837 
1 1 1  -17    3   25 o   25.482   0.4559  650.829   23.232  646.986   32.787  654.705   32.924   25.406   0.6453   25.558   0.6441 -0.1511993 0.9117256 
1 1 1  -17    3   26 o   14.722   0.4550  217.799   13.349  196.813   18.882  238.768   18.875   14.009   0.6739   15.434   0.6114 -1.424916 0.9099600 
1 1 1  -17    3   27 o   26.430   0.4610  700.680   24.356  670.592   34.329  731.177   34.561   25.857   0.6638   27.003   0.6400 -1.145617 0.9220585 
1 1 1  -17    3   28 o   24.336   0.4521  593.911   22.001  605.497   31.122  582.334   31.108   24.574   0.6332   24.099   0.6454 0.4758511 0.9041768 
1 1 1  -17    3   29 o   44.163   0.5891  1960.66   52.034  1965.49   73.452  1955.78   73.723   44.218   0.8306   44.107   0.8357 0.1107941 1.178245 
1 1 1  -17    3   30 o   14.567   0.4600  212.929   13.400  210.557   18.864  215.344   19.037   14.485   0.6512   14.649   0.6498 -0.1638069 0.9199216 
1 1 1  -17    3   31 o   9.7308   0.5439   95.323   10.560   88.337   15.010  102.169   14.860   9.3753   0.8005   10.086   0.7366 -0.7111645 1.087866 
1 1 1  -17    3   32 o   13.741   0.4805  189.689   13.204  189.569   18.584  189.811   18.764   13.737   0.6764   13.746   0.6826 -0.8190155E-02 0.9609358 
1 1 1  -17    3   33 o   21.303   0.4533  455.777   19.313  453.170   27.350  458.371   27.275   21.242   0.6438   21.365   0.6383 -0.1223145 0.9065816 
1 1 1  -17    3   34 o   20.193   0.4590  409.672   18.535  412.712   26.157  406.608   26.268   20.269   0.6453   20.118   0.6529 0.1515274 0.9179183 
1 1 1  -17    3   35 o   21.922   0.4611  483.006   20.209  496.370   28.548  469.582   28.612   22.228   0.6422   21.616   0.6618 0.6112309 0.9221681 
1 1 1  -17    3   36 o   9.8889   0.7377   99.016   13.297   99.103   24.476   98.980   15.838   9.8660   1.2404   9.9117   0.7989 -0.4562664E-01 1.475463 
1 1 1  -17    3   37 o   25.721   0.6008  672.987   28.860  653.018   50.467  682.690   35.180   25.390   0.9938   26.051   0.6752 -0.6601868 1.201507 
1 1 1  -17    3   38 o   31.259   0.6430  999.548   37.331  957.101   65.712  1019.78   45.362   30.695   1.0704   31.822   0.7127 -1.127438 1.285977 
1 1 1  -17    3   39 o   9.3066   0.8535   87.597   15.886   87.597   15.886   0.0000   0.0000   9.3066   0.8535  ?   ?       ?      ? 
1 1 1  -17    3   40 o   12.503   0.7491  157.834   18.733  157.834   18.733   0.0000   0.0000   12.503   0.7491  ?   ?       ?      ? 
1 1 1  -17    3   41 o   9.5451   0.8710   92.440   16.628   92.440   16.628   0.0000   0.0000   9.5451   0.8710  ?   ?       ?      ? 
1 1 1  -17    3   42 o   9.5894   0.7034   90.482   13.200  112.764   21.565   77.130   16.693   10.490   1.0279   8.6889   0.9606 1.801029 1.406885 
1 1 1  -17    3   43 o   12.718   0.6308  165.509   15.450  163.578   25.450  166.636   19.442   12.623   1.0081   12.813   0.7587 -0.1895447 1.261674 
1 1 1  -17    3   44 f   16.602   0.5953  286.537   18.785  264.918   31.245  298.775   23.509   16.042   0.9738   17.161   0.6850 -1.118515 1.190586 
1 1 1  -17    3   45 o   11.335   0.5597  131.252   12.687  131.835   17.833  130.654   18.053   11.363   0.7847   11.308   0.7983 0.5505753E-01 1.119384 
1 1 1  -17    3   46 o   4.7208   1.0688   23.600   10.979   26.796   18.846   21.958   13.507   4.9522   1.6366   4.4894   1.3750 0.4627652 2.137540 
1 1 1  -17    3   47 o   15.821   0.6088  266.125   18.235  235.743   30.116  283.709   22.912   14.990   1.0046   16.653   0.6879 -1.663004 1.217538 
1 1 1  -17    3   48 o   11.110   0.6592  124.607   14.101  148.524   24.116  112.181   17.382   11.837   1.0187   10.383   0.8370 1.453696 1.318471 
1 1 1  -17    3   49 o   8.2125   0.8101   74.051   12.694   70.382   20.957   76.178   15.954   7.9426   1.3193   8.4823   0.9404 -0.5396442 1.620147 
1 1 1  -17    3   50 o   5.7441   1.1169   38.742   12.301   46.452   23.137   35.703   14.523   5.9774   1.7929   5.5108   1.3324 0.4666362 2.233761 
1 1 1  -17    3   51 o   4.7985   0.9968   28.321   10.286   24.538   15.111   31.587   14.040   4.4853   1.4647   5.1117   1.3524 -0.6264205 1.993570 
1 1 1  -17    4    1 o   99.462   1.6094  9931.13  320.152  9931.13  320.152   0.0000   0.0000   99.462   1.6094  ?   ?       ?      ? 
1 1 1  -17    4    2 o   46.251   0.8985  2141.73   83.112  2141.73   83.112   0.0000   0.0000   46.251   0.8985  ?   ?       ?      ? 
1 1 1  -17    4    3 o   14.338   0.7334  205.738   21.031  205.738   21.031   0.0000   0.0000   14.338   0.7334  ?   ?       ?      ? 
1 1 1  -17    4    4 o   8.3835   0.9285   70.374   15.568   70.374   15.568   0.0000   0.0000   8.3835   0.9285  ?   ?       ?      ? 
1 1 1  -17    4    5 o   5.6869   1.2874   33.715   14.302   33.715   14.302   0.0000   0.0000   5.6869   1.2874  ?   ?       ?      ? 
1 1 1  -17    4    6 o   57.754   1.0273  3340.99  118.667  3340.99  118.667   0.0000   0.0000   57.754   1.0273  ?   ?       ?      ? 
1 1 1  -17    4    7 o   28.866   0.7126  833.896   41.140  833.896   41.140   0.0000   0.0000   28.866   0.7126  ?   ?       ?      ? 
1 1 1  -17    4    8 o   57.956   1.0249  3364.70  118.798  3364.70  118.798   0.0000   0.0000   57.956   1.0249  ?   ?       ?      ? 
1 1 1  -17    4    9 o   56.017   0.9959  3143.17  111.571  3143.17  111.571   0.0000   0.0000   56.017   0.9959  ?   ?       ?      ? 
1 1 1  -17    4   10 o   47.830   0.8930  2290.88   85.428  2290.88   85.428   0.0000   0.0000   47.830   0.8930  ?   ?       ?      ? 
1 1 1  -17    4   11 f   25.856   0.6948  670.026   35.909  689.962   50.523  649.673   51.047   26.246   0.9625   25.466   1.0022 0.7795582 1.389569 
1 1 1  -17    4   12 o   43.299   0.8489  1881.36   73.426  1979.37  103.513  1782.10  104.171   44.438   1.1647   42.159   1.2354 2.278706 1.697890 
1 1 1  -17    4   13 o   56.489   0.8489  3154.61   90.812  3335.63  157.957  3065.24  110.987   57.661   1.3697   55.316   1.0032 2.344753 1.697800 
1 1 1  -17    4   14 o   29.907   0.6100  899.840   34.259  883.607   59.545  907.873   41.887   29.697   1.0025   30.117   0.6954 -0.4197617 1.220097 
1 1 1  -17    4   15 o   29.607   0.5964  867.792   33.257  907.761   58.352  848.563   40.473   30.100   0.9693   29.115   0.6951 0.9841232 1.192763 
1 1 1  -17    4   16 o   44.187   0.7188  1937.41   59.953  2015.49  104.585  1899.19   73.169   44.828   1.1665   43.546   0.8401 1.281647 1.437562 
1 1 1  -17    4   17 o   7.3182   0.8747   55.286   11.430   53.246   20.606   56.193   13.737   7.1474   1.4898   7.4891   0.9171 -0.3416729 1.749454 
1 1 1  -17    4   18 o   44.532   0.7436  2016.18   61.830  1910.13  107.575  2068.50   75.557   43.623   1.2330   45.442   0.8314 -1.819107 1.487113 
1 1 1  -17    4   19 o   32.462   0.4959  1055.10   32.197  1042.48   45.404  1067.86   45.665   32.267   0.7036   32.658   0.6992 -0.3906631 0.9918770 
1 1 1  -17    4   20 o   27.543   0.4655  760.194   25.620  788.245   36.002  731.412   36.467   28.059   0.6415   27.027   0.6746 1.032135 0.9309583 
1 1 1  -17    4   21 o   29.357   0.4765  863.159   27.971  839.930   39.346  886.893   39.771   28.957   0.6794   29.757   0.6683 -0.7993355 0.9529560 
1 1 1  -17    4   22 o   22.850   0.4446  523.006   20.316  528.038   28.649  517.917   28.813   22.961   0.6238   22.740   0.6335 0.2216663 0.8891340 
1 1 1  -17    4   23 o   27.255   0.4639  744.252   25.289  735.964   35.730  752.571   35.797   27.103   0.6592   27.407   0.6531 -0.3045692 0.9278846 
1 1 1  -17    4   24 o   32.586   0.4956  1064.42   32.299  1059.25   45.506  1069.66   45.852   32.506   0.7000   32.665   0.7019 -0.1590843 0.9912354 
1 1 1  -17    4   25 o   27.545   0.4670  760.597   25.718  733.915   36.198  787.793   36.545   27.056   0.6689   28.034   0.6518 -0.9773445 0.9339868 
1 1 1  -17    4   26 o   24.273   0.4502  590.677   21.845  569.685   30.763  612.029   31.026   23.837   0.6453   24.709   0.6278 -0.8717403 0.9003144 
1 1 1  -17    4   27 o   13.691   0.4611  187.989   12.625  189.211   17.855  186.767   17.854   13.736   0.6499   13.647   0.6542 0.8924484E-01 0.9221407 
1 1 1  -17    4   28 o   40.474   0.5585  1645.86   45.177  1714.09   63.828  1577.37   63.953   41.319   0.7724   39.630   0.8069 1.689194 1.116976 
1 1 1  -17    4   29 o   7.1999   0.6485   52.236   9.3240   53.325   12.911   51.049   13.480   7.2799   0.8867   7.1198   0.9466 0.1601195 1.297091 
1 1 1  -17    4   30 o   9.4175   0.5506   89.125   10.366   88.825   14.424   89.445   14.908   9.4018   0.7671   9.4331   0.7902 -0.3133869E-01 1.101260 
1 1 1  -17    4   31 o   4.8283   0.8464   24.940   8.5084   13.953   12.376   34.786   11.716   3.8720   1.3267   5.7846   1.0514 -1.912585 1.692796 
1 1 1  -17    4   32 o   14.164   0.4651  201.496   13.174  201.146   18.701  201.839   18.561   14.152   0.6608   14.176   0.6546 -0.2493382E-01 0.9301289 
1 1 1  -17    4   33 o   27.879   0.4808  781.111   26.807  792.359   37.843  769.782   37.979   28.082   0.6738   27.677   0.6861 0.4053917 0.9616392 
1 1 1  -17    4   34 o   5.9210   0.8025   36.645   9.2289   45.768   13.089   27.626   13.014   6.7303   0.9724   5.1117   1.2768 1.618598 1.604904 
1 1 1  -17    4   35 o   24.781   0.4692  617.182   23.254  603.556   32.793  630.962   32.979   24.505   0.6691   25.057   0.6581 -0.5522594 0.9384911 
1 1 1  -17    4   36 o   6.7618   0.9322   47.957   11.329   46.496   20.692   48.583   13.538   6.5928   1.5882   6.9308   0.9767 -0.3380351 1.864453 
1 1 1  -17    4   37 o   8.0761   0.9240   71.958   12.847   58.265   23.343   77.908   15.388   7.3701   1.6271   8.7821   0.8761 -1.412076 1.847995 
1 1 1  -17    4   38 o   16.435   0.6119  274.548   18.519  268.910   33.310  277.071   22.280   16.278   1.0232   16.593   0.6714 -0.3143349 1.223770 
1 1 1  -17    4   39 o   18.281   0.6666  336.513   24.373  336.513   24.373   0.0000   0.0000   18.281   0.6666  ?   ?       ?      ? 
1 1 1  -17    4   40 o   7.9022   1.2704   64.194   20.078   64.194   20.078   0.0000   0.0000   7.9022   1.2704  ?   ?       ?      ? 
1 1 1  -17    4   41 o   10.686   0.8030  115.652   17.163  115.652   17.163   0.0000   0.0000   10.686   0.8030  ?   ?       ?      ? 
1 1 1  -17    4   42 o   16.676   0.5982  289.673   18.882  260.091   31.423  306.393   23.623   15.944   0.9854   17.409   0.6785 -1.464958 1.196404 
1 1 1  -17    4   43 o   13.306   0.6291  180.820   15.863  180.644   27.132  180.912   19.553   13.257   1.0233   13.355   0.7320 -0.9858799E-01 1.258200 
1 1 1  -17    4   44 o   7.0479   0.9244   55.360   12.140   45.110   19.629   61.711   15.450   6.3606   1.5559   7.7352   0.9987 -1.374609 1.848806 
1 1 1  -17    4   45 o   15.541   0.5957  244.174   17.732  259.115   30.072  236.210   21.955   15.850   0.9487   15.232   0.7207 0.6182384 1.191374 
1 1 1  -17    4   46 o   10.888   0.6598  121.043   13.973  130.072   22.890  115.680   17.640   11.169   1.0247   10.608   0.8315 0.5616617 1.319629 
1 1 1  -17    4   47 o   9.0963   0.7505   85.754   13.149   93.948   22.128   81.281   16.348   9.3669   1.1812   8.8256   0.9262 0.5412960 1.501009 
1 1 1  -17    4   48 o   7.7680   0.6834   63.625   10.609   67.060   15.125   60.299   14.885   7.9822   0.9474   7.5539   0.9853 0.4283829 1.366887 
1 1 1  -17    4   49 o   9.6021   0.6093   96.866   11.700   96.252   16.380   97.505   16.717   9.5744   0.8554   9.6297   0.8680 -0.5534363E-01 1.218662 
1 1 1  -17    4   50 o   9.5431   0.6377   96.680   12.154  103.671   17.701   90.443   16.719   9.8720   0.8965   9.2141   0.9072 0.6579838 1.275471 
1 1 1  -17    4   51 o   13.538   0.5517  194.377   14.860  180.389   21.551  207.054   20.517   13.027   0.8272   14.049   0.7302 -1.021851 1.103383 
1 1 1  -17    5    1 o   20.602   0.7189  424.791   29.622  424.791   29.622   0.0000   0.0000   20.602   0.7189  ?   ?       ?      ? 
1 1 1  -17    5    2 o   49.231   0.9331  2427.01   91.871  2427.01   91.871   0.0000   0.0000   49.231   0.9331  ?   ?       ?      ? 
1 1 1  -17    5    3 o   37.201   0.7982  1385.29   59.385  1385.29   59.385   0.0000   0.0000   37.201   0.7982  ?   ?       ?      ? 
1 1 1  -17    5    4 o   36.216   0.7837  1312.89   56.767  1312.89   56.767   0.0000   0.0000   36.216   0.7837  ?   ?       ?      ? 
1 1 1  -17    5    5 o   41.289   0.8338  1706.67   68.856  1706.67   68.856   0.0000   0.0000   41.289   0.8338  ?   ?       ?      ? 
1 1 1  -17    5    6 o   48.343   0.9101  2340.22   87.997  2340.22   87.997   0.0000   0.0000   48.343   0.9101  ?   ?       ?      ? 
1 1 1  -17    5    7 o   36.103   0.7745  1304.71   55.924  1304.71   55.924   0.0000   0.0000   36.103   0.7745  ?   ?       ?      ? 
1 1 1  -17    5    8 o   42.650   0.8394  1821.19   71.603  1821.19   71.603   0.0000   0.0000   42.650   0.8394  ?   ?       ?      ? 
1 1 1  -17    5    9 o   46.598   0.8809  2174.29   82.100  2174.29   82.100   0.0000   0.0000   46.598   0.8809  ?   ?       ?      ? 
1 1 1  -17    5   10 o   33.487   0.7380  1122.45   49.430  1122.45   49.430   0.0000   0.0000   33.487   0.7380  ?   ?       ?      ? 
1 1 1  -17    5   11 o   12.211   0.7212  149.251   17.614  149.251   17.614   0.0000   0.0000   12.211   0.7212  ?   ?       ?      ? 
1 1 1  -17    5   12 o   91.840   1.4942  8500.53  274.414  8634.96  387.398  8365.14  388.764   92.575   2.0923   91.104   2.1336 1.471474 2.988358 
1 1 1  -17    5   13 o   23.414   0.5908  557.808   25.717  524.347   45.030  574.004   31.329   22.879   0.9841   23.949   0.6541 -1.070572 1.181649 
1 1 1  -17    5   14 o   39.204   0.6837  1538.67   50.394  1543.21   87.824  1536.44   61.532   39.234   1.1192   39.173   0.7854 0.6111908E-01 1.367303 
1 1 1  -17    5   15 f   55.630   0.8436  3082.40   88.697  3170.72  153.930  3038.50  108.525   56.196   1.3696   55.065   0.9854 1.130566 1.687264 
1 1 1  -17    5   16 o   32.445   0.6194  1049.12   37.890  1070.33   65.943  1038.66   46.295   32.679   1.0089   32.210   0.7186 0.4692421 1.238719 
1 1 1  -17    5   17 o   3.1635   0.8931 -10.0911   9.2583   18.653   16.860 -22.5018   11.078   4.5119   1.5483   1.8151   0.8906 2.696843 1.786224 
1 1 1  -17    5   18 o   9.2566   0.8015   97.016   12.353   65.942   22.115  111.111   14.894   7.9790   1.4387   10.534   0.7069 -2.555154 1.603021 
1 1 1  -17    5   19 o   19.715   0.4397  388.743   17.331  373.524   24.129  404.961   24.909   19.317   0.6246   20.114   0.6192 -0.7966671 0.8794869 
1 1 1  -17    5   20 o   19.571   0.4402  383.541   17.229  386.359   24.243  380.666   24.490   19.644   0.6170   19.499   0.6280 0.1457005 0.8803965 
1 1 1  -17    5   21 o   6.4232   0.7349   42.686   9.0755   48.696   12.484   35.951   13.217   6.9676   0.8959   5.8789   1.1653 1.088698 1.469834 
1 1 1  -17    5   22 o   6.0688   0.7203   37.862   8.4745   41.995   11.768   33.411   12.214   6.4694   0.9095   5.6683   1.1171 0.8011556 1.440538 
1 1 1  -17    5   23 o   5.6825   0.7965   33.617   8.7322   34.885   12.351   32.349   12.348   5.7950   1.1060   5.5701   1.1466 0.2249289 1.593085 
1 1 1  -17    5   24 f   24.235   0.4482  588.612   21.722  592.745   30.558  584.392   30.882   24.321   0.6282   24.148   0.6394 0.1728687 0.8964056 
1 1 1  -17    5   25 o   19.532   0.4367  382.290   17.058  373.464   23.940  391.392   24.311   19.303   0.6201   19.762   0.6151 -0.4582787 0.8734264 
1 1 1  -17    5   26 o   33.044   0.5000  1095.47   33.047  1087.50   46.653  1103.49   46.818   32.923   0.7085   33.165   0.7058 -0.2414742 1.000098 
1 1 1  -17    5   27 f   51.127   0.6477  2628.52   66.225  2629.19   93.504  2627.85   93.809   51.134   0.9143   51.120   0.9175 0.1398468E-01 1.295301 
1 1 1  -17    5   28 o   28.717   0.4758  827.565   27.316  855.130   38.581  799.854   38.682   29.198   0.6607   28.236   0.6850 0.9626732 0.9516758 
1 1 1  -17    5   29 o   31.318   0.4924  984.867   30.821  940.644   43.425  1029.76   43.752   30.607   0.7094   32.029   0.6830 -1.421801 0.9847696 
1 1 1  -17    5   30 o   28.819   0.4792  833.567   27.618  823.959   38.981  843.251   39.136   28.652   0.6802   28.986   0.6751 -0.3342896 0.9583673 
1 1 1  -17    5   31 o   14.988   0.4588  225.609   13.744  232.822   19.333  218.237   19.544   15.232   0.6346   14.745   0.6627 0.4871407 0.9175794 
1 1 1  -17    5   32 o   12.284   0.4908  151.755   12.041  141.785   16.984  161.831   17.074   11.877   0.7150   12.692   0.6726 -0.8155918 0.9816786 
1 1 1  -17    5   33 o   23.234   0.4618  542.340   21.432  507.120   30.096  578.576   30.527   22.466   0.6698   24.002   0.6359 -1.536257 0.9236137 
1 1 1  -17    5   34 o   18.550   0.4589  345.790   17.018  334.734   24.055  356.867   24.079   18.252   0.6590   18.848   0.6387 -0.5964642 0.9177236 
1 1 1  -17    5   35 o   7.1456   0.9200   53.333   11.677   52.190   21.480   53.813   13.912   6.9934   1.5738   7.2977   0.9532 -0.3042669 1.839934 
1 1 1  -17    5   36 o   25.892   0.6028  685.896   29.099  649.180   50.726  703.904   35.525   25.325   1.0015   26.459   0.6713 -1.133953 1.205699 
1 1 1  -17    5   37 o   26.604   0.5993  710.960   29.852  724.710   52.610  704.431   36.254   26.749   0.9834   26.459   0.6851 0.2904797 1.198500 
1 1 1  -17    5   38 o   18.583   0.6659  348.394   24.666  367.119   36.724  333.003   33.294   19.031   0.9649   18.136   0.9179 0.8941441 1.331715 
1 1 1  -17    5   39 o   5.5933   1.5828   33.439   18.502   33.439   18.502   0.0000   0.0000   5.5933   1.5828  ?   ?       ?      ? 
1 1 1  -17    5   40 o   15.367   0.9393  239.833   28.870  239.833   28.870   0.0000   0.0000   15.367   0.9393  ?   ?       ?      ? 
1 1 1  -17    5   41 o   15.062   0.9468  231.066   28.521  231.066   28.521   0.0000   0.0000   15.062   0.9468  ?   ?       ?      ? 
1 1 1  -17    5   42 o   7.8195   1.0658   67.660   15.885   76.312   20.764   55.449   24.667   8.5840   1.2094   7.0549   1.7553 1.529143 2.131653 
1 1 1  -17    5   43 o   15.031   0.5897  226.715   17.133  243.833   28.543  217.074   21.421   15.435   0.9246   14.626   0.7323 0.8089485 1.179474 
1 1 1  -17    5   44 o   5.7147   0.9528   39.035   11.317   17.637   18.741   51.316   14.198   4.3791   1.6179   7.0504   1.0069 -2.671390 1.905605 
1 1 1  -17    5   45 f   9.4998   0.7156   93.047   13.176   95.629   21.560   91.508   16.646   9.5640   1.1271   9.4355   0.8821 0.1285067 1.431254 
1 1 1  -17    5   46 o   11.155   0.5783  128.967   12.716  104.443   17.966  153.581   17.999   10.054   0.8935   12.256   0.7343 -2.202070 1.156568 
1 1 1  -17    5   47 o   23.802   0.4928  581.200   23.453  561.256   33.066  601.391   33.269   23.382   0.7071   24.222   0.6868 -0.8393211 0.9856901 
1 1 1  -17    5   48 o   4.6193   0.9576   24.120   9.7676   32.031   13.765   16.097   13.863   5.3008   1.3067   3.9378   1.4001 1.362943 1.915150 
1 1 1  -17    5   49 o   8.5871   0.6545   78.323   11.219   73.972   15.996   82.534   15.739   8.3336   0.9597   8.8406   0.8901 -0.5069418 1.308986 
1 1 1  -17    5   50 o   3.9031   0.9934   16.417   9.9111   19.639   14.597   13.662   13.500   4.1440   1.4396   3.6623   1.3692 0.4816339 1.986742 
1 1 1  -17    6    1 o   76.934   1.2933  5935.42  198.998  5935.42  198.998   0.0000   0.0000   76.934   1.2933  ?   ?       ?      ? 
1 1 1  -17    6    2 o   28.209   0.7299  796.464   41.179  796.464   41.179   0.0000   0.0000   28.209   0.7299  ?   ?       ?      ? 
1 1 1  -17    6    3 o   55.964   1.0116  3137.33  113.233  3137.33  113.233   0.0000   0.0000   55.964   1.0116  ?   ?       ?      ? 
1 1 1  -17    6    4 o   55.419   1.0021  3076.47  111.077  3076.47  111.077   0.0000   0.0000   55.419   1.0021  ?   ?       ?      ? 
1 1 1  -17    6    5 o   30.199   0.7304  912.786   44.116  912.786   44.116   0.0000   0.0000   30.199   0.7304  ?   ?       ?      ? 
1 1 1  -17    6    6 o   17.902   0.6827  320.745   24.444  320.745   24.444   0.0000   0.0000   17.902   0.6827  ?   ?       ?      ? 
1 1 1  -17    6    7 o   57.802   1.0235  3347.11  118.318  3347.11  118.318   0.0000   0.0000   57.802   1.0235  ?   ?       ?      ? 
1 1 1  -17    6    8 o   53.808   0.9716  2900.10  104.557  2900.10  104.557   0.0000   0.0000   53.808   0.9716  ?   ?       ?      ? 
1 1 1  -17    6    9 o   22.941   0.6697  526.712   30.729  526.712   30.729   0.0000   0.0000   22.941   0.6697  ?   ?       ?      ? 
1 1 1  -17    6   10 o   57.311   1.0101  3290.33  115.779  3290.33  115.779   0.0000   0.0000   57.311   1.0101  ?   ?       ?      ? 
1 1 1  -17    6   11 o   88.013   1.4272  7773.47  251.225  7773.47  251.225   0.0000   0.0000   88.013   1.4272  ?   ?       ?      ? 
1 1 1  -17    6   12 o   24.836   0.5707  617.247   26.937  616.560   33.257  618.557   45.929   24.821   0.6699   24.852   0.9241 -0.3110313E-01 1.141361 
1 1 1  -17    6   13 o   72.002   1.0458  5209.12  141.837  5199.88  245.961  5213.72  173.612   71.902   1.7104   72.102   1.2039 -0.2006989 2.091622 
1 1 1  -17    6   14 o   56.679   0.8817  3265.41   93.534  3101.40  162.117  3347.24  114.516   55.564   1.4588   57.795   0.9907 -2.230797 1.763436 
1 1 1  -17    6   15 o   50.070   0.7823  2491.80   74.038  2580.50  128.655  2447.88   90.530   50.709   1.2686   49.431   0.9157 1.278675 1.564539 
1 1 1  -17    6   16 o   25.232   0.5616  623.445   26.845  681.152   46.994  595.492   32.707   26.074   0.9011   24.390   0.6705 1.684404 1.123219 
1 1 1  -17    6   17 o   24.972   0.5787  632.892   26.928  601.694   47.095  648.045   32.823   24.501   0.9611   25.443   0.6450 -0.9423351 1.157462 
1 1 1  -17    6   18 o   6.4287   0.8641   41.959   10.320   43.347   17.774   41.253   12.675   6.4426   1.4179   6.4148   0.9880 0.2776480E-01 1.728139 
1 1 1  -17    6   19 o   41.505   0.6966  1726.21   54.402  1730.85   94.670  1723.93   66.474   41.528   1.1399   41.483   0.8012 0.4486465E-01 1.393273 
1 1 1  -17    6   20 o   16.596   0.4424  275.768   14.679  266.340   20.617  285.460   20.905   16.308   0.6321   16.884   0.6191 -0.5757160 0.8847496 
1 1 1  -17    6   21 o   12.061   0.4776  145.634   11.510  136.979   16.063  154.766   16.500   11.693   0.6869   12.430   0.6637 -0.7367525 0.9551589 
1 1 1  -17    6   22 o   40.699   0.5559  1660.68   45.243  1635.03   63.723  1686.75   64.247   40.382   0.7890   41.016   0.7832 -0.6344833 1.111717 
1 1 1  -17    6   23 o   24.931   0.4531  622.519   22.556  574.096   31.501  673.472   32.313   23.935   0.6580   25.927   0.6232 -1.991776 0.9062769 
1 1 1  -17    6   24 o   44.293   0.5866  1969.34   51.960  1965.20   73.218  1973.55   73.751   44.246   0.8274   44.339   0.8317 -0.9309006E-01 1.173140 
1 1 1  -17    6   25 o   10.659   0.5023  113.958   10.706  112.384   15.112  115.544   15.171   10.585   0.7138   10.733   0.7068 -0.1480722 1.004534 
1 1 1  -17    6   26 o   28.537   0.4709  816.693   26.864  783.859   37.751  850.378   38.237   27.955   0.6752   29.119   0.6566 -1.164389 0.9418080 
1 1 1  -17    6   27 o   24.054   0.4508  580.263   21.682  592.263   30.573  568.122   30.753   24.305   0.6289   23.803   0.6460 0.5021839 0.9015998 
1 1 1  -17    6   28 o   18.386   0.4434  339.038   16.303  333.733   23.002  344.395   23.112   18.242   0.6305   18.531   0.6236 -0.2896862 0.8867758 
1 1 1  -17    6   29 o   8.5589   0.5667   74.287   9.5664   60.075   13.507   88.591   13.551   7.7260   0.8741   9.3917   0.7214 -1.665679 1.133393 
1 1 1  -17    6   30 o   10.776   0.5172  116.733   11.133  121.364   15.608  111.935   15.886   10.995   0.7097   10.557   0.7524 0.4383144 1.034335 
1 1 1  -17    6   31 o   4.0082   0.8872   15.696   8.3750   22.951   11.496   7.4912   12.225   4.6724   1.2178   3.3441   1.2904 1.328263 1.774368 
1 1 1  -17    6   32 o   20.869   0.4544  437.203   18.951  414.231   26.549  461.069   27.060   20.308   0.6536   21.429   0.6314 -1.120543 0.9087886 
1 1 1  -17    6   33 o   33.494   0.5145  1128.41   34.460  1148.25   48.703  1108.51   48.764   33.791   0.7206   33.197   0.7345 0.5934372 1.028960 
1 1 1  -17    6   34 o   17.664   0.4622  313.456   16.325  303.752   22.951  323.393   23.225   17.386   0.6600   17.941   0.6473 -0.5549698 0.9244330 
1 1 1  -17    6   35 o   42.811   0.7207  1844.43   58.133  1886.20  101.270  1823.90   70.996   43.086   1.1752   42.536   0.8346 0.5509186 1.441377 
1 1 1  -17    6   36 f   21.452   0.6588  462.710   28.266   0.0000   0.0000  462.710   28.266  ?   ?    21.452   0.6588      ?      ? 
1 1 1  -17    6   37 o   14.581   0.6925  213.962   20.195   0.0000   0.0000  213.962   20.195  ?   ?    14.581   0.6925      ?      ? 
1 1 1  -17    6   38 o   9.9872   0.7747  101.658   15.453  107.427   21.826   95.859   21.882   10.277   1.0619   9.6974   1.1283 0.5796232 1.549365 
1 1 1  -17    6   39 o   13.857   0.6914  195.064   19.148  193.122   27.524  196.886   26.656   13.785   0.9983   13.928   0.9569 -0.1427307 1.382865 
1 1 1  -17    6   40 o   20.826   0.9359  440.621   38.981  440.621   38.981   0.0000   0.0000   20.826   0.9359  ?   ?       ?      ? 
1 1 1  -17    6   41 o   10.657   0.7666  119.062   14.557  122.496   17.233  110.507   27.196   10.995   0.7837   10.319   1.3178 0.6756001 1.533228 
1 1 1  -17    6   42 o   7.4212   0.9930   59.258   12.832   59.876   15.064   57.624   24.496   7.6459   0.9851   7.1964   1.7245 0.4495111 1.986053 
1 1 1  -17    6   43 o   12.460   0.6245  156.860   15.071  166.183   24.899  151.470   18.933   12.718   0.9789   12.202   0.7758 0.5151539 1.249046 
1 1 1  -17    6   44 o   4.7678   1.0482   24.880   11.011   20.028   18.280   27.643   13.794   4.5121   1.6074   5.0235   1.3458 -0.5114040 2.096413 
1 1 1  -17    6   45 o   21.982   0.5742  488.625   24.244  517.736   40.850  472.796   30.122   22.414   0.9113   21.551   0.6989 0.8627262 1.148400 
1 1 1  -17    6   46 o   6.3703   0.8530   44.891   10.465   30.676   14.887   58.777   14.713   5.2283   1.3971   7.5124   0.9793 -2.284171 1.706080 
1 1 1  -17    6   47 o   9.1980   0.6285   88.312   11.560   90.163   16.332   86.453   16.364   9.2992   0.8782   9.0968   0.8995 0.2024632 1.257061 
1 1 1  -17    6   48 o   4.9534   0.9458   28.053   9.7533   21.569   13.659   34.798   13.932   4.3739   1.3893   5.5328   1.2838 -1.158994 1.891633 
1 1 1  -17    6   49 o   10.374   0.6079  113.251   12.590  116.508   18.449  110.412   17.224   10.501   0.8784   10.246   0.8405 0.2552271 1.215785 
1 1 1  -17    6   50 o   3.0915   0.8787   2.9094   9.6334 -14.2667   14.656   15.974   12.782   2.3780   1.1306   3.8051   1.3454 -1.427109 1.757312 
1 1 1  -17    7    1 o   22.004   0.7215  484.617   31.751  484.617   31.751   0.0000   0.0000   22.004   0.7215  ?   ?       ?      ? 
1 1 1  -17    7    2 o   17.887   0.7093  320.212   25.375  320.212   25.375   0.0000   0.0000   17.887   0.7093  ?   ?       ?      ? 
1 1 1  -17    7    3 o   76.674   1.2846  5895.69  196.985  5895.69  196.985   0.0000   0.0000   76.674   1.2846  ?   ?       ?      ? 
1 1 1  -17    7    4 o   78.077   1.3013  6113.98  203.208  6113.98  203.208   0.0000   0.0000   78.077   1.3013  ?   ?       ?      ? 
1 1 1  -17    7    5 o   21.671   0.6995  470.051   30.320  470.051   30.320   0.0000   0.0000   21.671   0.6995  ?   ?       ?      ? 
1 1 1  -17    7    6 o   38.976   0.8062  1520.84   62.842  1520.84   62.842   0.0000   0.0000   38.976   0.8062  ?   ?       ?      ? 
1 1 1  -17    7    7 o   53.628   0.9724  2880.70  104.293  2880.70  104.293   0.0000   0.0000   53.628   0.9724  ?   ?       ?      ? 
1 1 1  -17    7    8 o   19.927   0.6708  397.413   26.734  397.413   26.734   0.0000   0.0000   19.927   0.6708  ?   ?       ?      ? 
1 1 1  -17    7    9 o   81.683   1.3420  6692.85  219.245  6692.85  219.245   0.0000   0.0000   81.683   1.3420  ?   ?       ?      ? 
1 1 1  -17    7   10 o   36.548   0.7646  1337.14   55.890  1337.14   55.890   0.0000   0.0000   36.548   0.7646  ?   ?       ?      ? 
1 1 1  -17    7   11 o   22.222   0.5578  488.241   23.692  474.221   29.252  514.970   40.390   21.768   0.6719   22.677   0.8906 -0.9088974 1.115622 
1 1 1  -17    7   12 o   71.320   1.0310  5107.61  138.894  5106.40  170.445  5109.98  239.632   71.357   1.1943   71.283   1.6808 0.7427216E-01 2.061941 
1 1 1  -17    7   13 o   58.830   1.0223  3476.15  120.280  3501.54  171.296  3451.46  168.931   59.041   1.4506   58.619   1.4409 0.4219666 2.044652 
1 1 1  -17    7   14 o   51.132   0.8145  2653.02   78.028  2532.19  135.167  2713.42   95.558   50.222   1.3457   52.043   0.9181 -1.820915 1.629039 
1 1 1  -17    7   15 o   46.018   0.7594  2150.39   65.420  2044.87  113.399  2203.02   80.092   45.139   1.2561   46.897   0.8539 -1.758205 1.518868 
1 1 1  -17    7   16 o   14.185   0.5912  206.716   15.686  186.459   26.826  217.240   19.336   13.639   0.9834   14.731   0.6563 -1.092511 1.182310 
1 1 1  -17    7   17 o   63.170   0.9426  4028.58  111.904  3950.03  194.042  4067.72  136.977   62.656   1.5485   63.684   1.0754 -1.027672 1.885290 
1 1 1  -17    7   18 o   49.282   0.7951  2477.74   73.173  2320.61  126.886  2556.02   89.567   48.061   1.3201   50.504   0.8867 -2.443371 1.590240 
1 1 1  -17    7   19 o   42.685   0.7105  1831.61   57.078  1817.14   99.010  1838.82   69.854   42.534   1.1639   42.835   0.8154 -0.3009644 1.421090 
1 1 1  -17    7   20 o   37.759   0.5340  1428.82   40.316  1379.22   56.729  1479.45   57.306   37.096   0.7646   38.422   0.7457 -1.326340 1.068064 
1 1 1  -17    7   21 o   47.214   0.6110  2235.89   57.688  2189.34   81.252  2283.21   81.918   46.718   0.8696   47.711   0.8585 -0.9928741 1.221964 
1 1 1  -17    7   22 o   28.892   0.4729  836.365   27.320  832.750   38.266  840.123   39.018   28.828   0.6637   28.955   0.6738 -0.1264629 0.9457510 
1 1 1  -17    7   23 o   13.026   0.4639  170.014   12.084  165.633   16.944  174.548   17.240   12.855   0.6590   13.197   0.6532 -0.3417015 0.9278758 
1 1 1  -17    7   24 o   6.4763   0.7232   44.530   8.7497   57.399   12.105   30.449   12.662   7.5621   0.8004   5.3905   1.2048 2.171562 1.446388 
1 1 1  -17    7   25 o   28.987   0.4722  842.591   27.372  822.837   38.517  862.743   38.904   28.644   0.6724   29.331   0.6632 -0.6875076 0.9443927 
1 1 1  -17    7   26 o   24.268   0.4505  590.724   21.858  606.302   30.813  574.943   31.012   24.591   0.6265   23.944   0.6476 0.6465225 0.9010558 
1 1 1  -17    7   27 o   35.937   0.5218  1296.09   37.496  1252.14   52.705  1341.13   53.356   35.319   0.7461   36.556   0.7298 -1.236488 1.043694 
1 1 1  -17    7   28 o   26.293   0.4648  693.843   24.439  703.992   34.387  683.484   34.741   26.489   0.6491   26.098   0.6656 0.3909130 0.9296883 
1 1 1  -17    7   29 o   35.339   0.5248  1254.48   37.087  1280.85   52.617  1228.45   52.283   35.709   0.7368   34.968   0.7476 0.7403221 1.049603 
1 1 1  -17    7   30 o   45.157   0.6007  2050.97   54.253  2029.52   76.659  2072.49   76.791   44.919   0.8533   45.394   0.8458 -0.4752846 1.201474 
1 1 1  -17    7   31 o   20.373   0.4603  416.902   18.749  410.743   26.682  422.909   26.351   20.223   0.6597   20.522   0.6420 -0.2996540 0.9205302 
1 1 1  -17    7   32 o   18.535   0.5634  353.792   19.576  322.012   33.404  370.417   24.160   17.864   0.9350   19.207   0.6289 -1.343157 1.126830 
1 1 1  -17    7   33 o   14.539   0.5778  215.284   15.949  205.231   26.876  220.749   19.816   14.257   0.9426   14.821   0.6685 -0.5647764 1.155572 
1 1 1  -17    7   34 o   16.570   0.6640  275.927   22.005   0.0000   0.0000  275.927   22.005  ?   ?    16.570   0.6640      ?      ? 
1 1 1  -17    7   35 o   5.0799   1.2687   27.310   12.852   0.0000   0.0000   27.310   12.852  ?   ?    5.0799   1.2687      ?      ? 
1 1 1  -17    7   36 o   6.2228   1.1174   40.497   13.396   0.0000   0.0000   40.497   13.396  ?   ?    6.2228   1.1174      ?      ? 
1 1 1  -17    7   37 o   13.139   0.6761  184.792   15.861  151.413   28.537  199.712   19.079   12.191   1.1704   14.088   0.6771 -1.896650 1.352167 
1 1 1  -17    7   38 o   4.6213   1.0480   21.472   10.739   20.838   13.606   22.521   17.491   4.4908   1.3807   4.7517   1.5770 -0.2608323 2.096009 
1 1 1  -17    7   39 o   5.9999   0.9769   38.389   11.361   37.608   14.864   39.485   17.617   5.9416   1.2880   6.0582   1.4691 -0.1165657 1.953804 
1 1 1  -17    7   40 o   6.4747   1.2259   44.417   15.293   44.417   15.293   0.0000   0.0000   6.4747   1.2259  ?   ?       ?      ? 
1 1 1  -17    7   41 o   9.4578   0.7918   86.873   13.698   79.960   16.096  105.031   26.088   8.8588   0.9085   10.057   1.2970 -1.197952 1.583542 
1 1 1  -17    7   42 o   13.772   0.6707  192.566   16.906  190.396   20.155  197.716   31.054   13.704   0.7354   13.840   1.1219 -0.1359959 1.341418 
1 1 1  -17    7   43 o   11.226   0.6699  130.862   14.361  124.280   23.820  134.621   18.001   10.955   1.0872   11.497   0.7828 -0.5421944 1.339713 
1 1 1  -17    7   44 o   7.3788   0.8715   56.975   12.188   62.050   20.067   54.008   15.342   7.5431   1.3810   7.2145   1.0633 0.3286710 1.742942 
1 1 1  -17    7   45 o   4.8116   1.0540   24.326   10.975   31.155   17.810   20.146   13.935   5.2746   1.5710   4.3485   1.4056 0.9261122 2.108007 
1 1 1  -17    7   46 o   6.5487   0.8083   46.043   10.353   45.450   14.952   46.589   14.349   6.4458   1.2041   6.6516   1.0786 -0.2057281 1.616554 
1 1 1  -17    7   47 o   3.5495   0.9302   10.238   9.3174   1.7334   13.089   18.976   13.267   2.9358   1.2553   4.1632   1.3730 -1.227457 1.860357 
1 1 1  -17    7   48 o   16.786   0.4965  290.485   16.669  288.201   23.458  292.814   23.691   16.720   0.7015   16.852   0.7029 -0.1322803 0.9930608 
1 1 1  -17    7   49 o   6.7347   0.8334   50.750   10.917   49.620   16.151   51.701   14.814   6.5732   1.2745   6.8961   1.0741 -0.3228788 1.666765 
1 1 1  -17    7   50 o   11.277   0.5893  135.229   13.248  131.760   19.357  138.285   18.171   11.111   0.8711   11.444   0.7939 -0.3330145 1.178564 
1 1 1  -17    8    1 o   21.518   0.7161  463.448   30.819  463.448   30.819   0.0000   0.0000   21.518   0.7161  ?   ?       ?      ? 
1 1 1  -17    8    2 o   20.022   0.6988  401.238   27.982  401.238   27.982   0.0000   0.0000   20.022   0.6988  ?   ?       ?      ? 
1 1 1  -17    8    3 o   51.493   0.9562  2655.73   98.478  2655.73   98.478   0.0000   0.0000   51.493   0.9562  ?   ?       ?      ? 
1 1 1  -17    8    4 o   48.633   0.9189  2368.63   89.375  2368.63   89.375   0.0000   0.0000   48.633   0.9189  ?   ?       ?      ? 
1 1 1  -17    8    5 o   23.330   0.6981  544.766   32.574  544.766   32.574   0.0000   0.0000   23.330   0.6981  ?   ?       ?      ? 
1 1 1  -17    8    6 o   26.723   0.7045  714.752   37.651  714.752   37.651   0.0000   0.0000   26.723   0.7045  ?   ?       ?      ? 
1 1 1  -17    8    7 o   22.031   0.6833  485.759   30.108  485.759   30.108   0.0000   0.0000   22.031   0.6833  ?   ?       ?      ? 
1 1 1  -17    8    8 o   35.722   0.7673  1277.35   54.819  1277.35   54.819   0.0000   0.0000   35.722   0.7673  ?   ?       ?      ? 
1 1 1  -17    8    9 o   29.311   0.7055  859.897   41.358  859.897   41.358   0.0000   0.0000   29.311   0.7055  ?   ?       ?      ? 
1 1 1  -17    8   10 o   29.058   0.5970  844.151   32.928  841.169   40.575  849.903   56.353   28.989   0.6998   29.127   0.9674 -0.1376896 1.193970 
1 1 1  -17    8   11 o   17.504   0.5653  308.624   18.751  312.591   23.162  301.077   31.945   17.672   0.6553   17.336   0.9213 0.3359852 1.130591 
1 1 1  -17    8   12 o   11.094   0.6785  132.991   13.624  151.430   16.842   98.085   23.172   12.300   0.6847   9.8892   1.1716 2.410316 1.356961 
1 1 1  -17    8   13 o   26.786   0.5669  711.534   28.890  696.419   35.540  740.979   49.604   26.377   0.6737   27.196   0.9120 -0.8195210 1.133834 
1 1 1  -17    8   14 o   35.853   0.6589  1297.38   44.328  1260.52   76.939  1315.70   54.234   35.456   1.0850   36.249   0.7481 -0.7932129 1.317872 
1 1 1  -17    8   15 o   54.315   0.8348  2949.37   85.581  2993.07  148.440  2927.61  104.740   54.585   1.3597   54.045   0.9690 0.5402145 1.669661 
1 1 1  -17    8   16 o   40.755   0.6954  1668.85   53.385  1653.86   92.424  1676.35   65.398   40.600   1.1382   40.910   0.7993 -0.3095169 1.390837 
1 1 1  -17    8   17 o   18.297   0.5510  330.258   19.055  350.682   33.305  320.318   23.233   18.707   0.8902   17.887   0.6494 0.8194733 1.101902 
1 1 1  -17    8   18 o   40.255   0.6922  1636.33   52.279  1592.89   90.777  1657.89   63.948   39.831   1.1395   40.678   0.7860 -0.8472862 1.384332 
1 1 1  -17    8   19 o   38.918   0.6653  1507.90   48.943  1555.29   84.964  1484.37   59.875   39.351   1.0796   38.484   0.7779 0.8674469 1.330646 
1 1 1  -17    8   20 o   22.179   0.5410  482.729   22.760  525.327   39.698  461.870   27.779   22.886   0.8673   21.473   0.6468 1.412380 1.081948 
1 1 1  -17    8   21 o   31.322   0.4879  982.934   30.560  970.776   42.873  995.493   43.573   31.125   0.6887   31.519   0.6912 -0.3935165 0.9757785 
1 1 1  -17    8   22 o   27.325   0.4650  748.134   25.410  741.855   35.519  754.716   36.366   27.208   0.6527   27.442   0.6626 -0.2339363 0.9300997 
1 1 1  -17    8   23 o   10.719   0.4968  115.151   10.634  106.337   14.845  124.439   15.239   10.297   0.7209   11.141   0.6840 -0.8436346 0.9936929 
1 1 1  -17    8   24 o   31.388   0.4867  987.929   30.550  974.326   42.937  1001.88   43.476   31.169   0.6888   31.606   0.6878 -0.4377346 0.9733685 
1 1 1  -17    8   25 o   22.981   0.4553  529.455   20.924  538.789   29.856  520.445   29.333   23.180   0.6440   22.782   0.6438 0.3979797 0.9106146 
1 1 1  -17    8   26 f   32.295   0.5012  1046.62   32.360  1088.02   45.883  1005.65   45.645   32.933   0.6966   31.658   0.7209 1.274824 1.002485 
1 1 1  -17    8   27 o   26.711   0.4718  715.963   25.199  704.740   35.872  726.896   35.406   26.503   0.6768   26.919   0.6577 -0.4158859 0.9436799 
1 1 1  -17    8   28 o   38.298   0.6651  1476.64   48.068  1480.46   83.113  1474.72   58.923   38.288   1.0854   38.307   0.7691 -0.1906204E-01 1.330220 
1 1 1  -17    8   29 o   39.847   0.6807  1598.61   51.252  1601.05   88.375  1597.37   62.913   39.823   1.1096   39.871   0.7890 -0.4787064E-01 1.361498 
1 1 1  -17    8   30 o   44.519   0.7360  2013.78   61.675  1963.77  106.378  2039.11   75.695   44.025   1.2082   45.013   0.8408 -0.9877663 1.471938 
1 1 1  -17    8   31 o   7.8538   0.7599   56.991   10.977   95.353   18.935   37.574   13.471   9.7183   0.9742   5.9893   1.1665 3.728953 1.519837 
1 1 1  -17    8   32 o   40.558   0.6971  1671.68   53.292  1632.91   91.706  1691.45   65.483   40.129   1.1426   40.987   0.7988 -0.8579521 1.394169 
1 1 1  -17    8   33 o   4.9580   0.9541   27.697   10.317   11.178   17.455   36.566   12.790   4.0046   1.5429   5.9115   1.1228 -1.906960 1.908177 
1 1 1  -17    8   34 o   30.408   0.6098  926.566   34.948  950.386   60.909  914.875   42.671   30.655   0.9935   30.160   0.7074 0.4946423 1.219584 
1 1 1  -17    8   35 o   22.912   0.5771  525.699   24.883  539.590   43.505  518.945   30.336   23.105   0.9415   22.719   0.6676 0.3860855 1.154151 
1 1 1  -17    8   36 o   5.3071   0.9395   33.535   11.419   2.2180   20.528   47.568   13.741   3.7628   1.5890   6.8514   1.0028 -3.088558 1.878977 
1 1 1  -17    8   37 o   6.0547   0.9729   38.759   11.315   37.580   14.524   40.580   18.048   5.9552   1.2588   6.1542   1.4836 -0.1989293 1.945716 
1 1 1  -17    8   38 o   14.162   0.5920  203.362   16.049  204.826   20.033  200.740   26.816   14.256   0.7026   14.068   0.9531 0.1885891 1.184095 
1 1 1  -17    8   39 o   16.644   0.5705  282.430   18.218  288.588   22.901  271.814   30.067   16.920   0.6767   16.367   0.9185 0.5536842 1.140909 
1 1 1  -17    8   40 o   6.1182   0.8732   39.915   10.314   35.646   14.565   44.209   14.607   5.7676   1.2945   6.4689   1.1722 -0.7013469 1.746331 
1 1 1  -17    8   41 o   8.6257   0.8592   63.286   13.020   38.905   15.210  130.156   25.190   6.0098   1.3030   11.242   1.1204 -5.231776 1.718418 
1 1 1  -17    8   42 o   10.460   0.7445  104.413   14.497   91.747   17.172  135.835   27.046   9.4758   0.9061   11.445   1.1816 -1.968965 1.489025 
1 1 1  -17    8   43 o   13.125   0.7256  188.520   16.733  203.102   19.956  153.986   30.711   14.142   0.7056   12.108   1.2682 2.033582 1.451260 
1 1 1  -17    8   44 o   6.1386   0.9667   38.559   11.472   58.697   18.865   26.741   14.451   7.3441   1.3335   4.9330   1.3998 2.411079 1.933302 
1 1 1  -17    8   45 o   20.499   0.6033  443.653   23.174  397.497   39.246  468.360   28.714   19.547   1.0039   21.450   0.6693 -1.903198 1.206555 
1 1 1  -17    8   46 o   15.130   0.5965  236.033   17.355  239.995   28.859  233.788   21.722   15.159   0.9519   15.100   0.7193 0.5907726E-01 1.193062 
1 1 1  -17    8   47 o   7.9016   0.7094   66.642   10.958   83.142   15.646   50.757   15.351   8.9221   0.8768   6.8812   1.1154 2.040899 1.418795 
1 1 1  -17    8   48 o   8.8407   0.6759   82.248   11.904   90.719   17.798   75.391   16.012   9.2459   0.9625   8.4354   0.9491 0.8105278 1.351735 
1 1 1  -17    8   49 o   7.3139   0.7952   57.884   11.133   76.351   17.069   44.213   14.686   8.4087   1.0150   6.2190   1.2243 2.189690 1.590322 
1 1 1  -17    8   50 f   9.0792   0.6939   89.704   12.598   91.266   17.795   88.133   17.839   9.1665   0.9707   8.9920   0.9919 0.1744785 1.387841 
1 1 1  -17    9    1 o   27.036   0.7373  731.630   39.869  731.630   39.869   0.0000   0.0000   27.036   0.7373  ?   ?       ?      ? 
1 1 1  -17    9    2 o   4.8199   1.4352   23.580   14.866   23.580   14.866   0.0000   0.0000   4.8199   1.4352  ?   ?       ?      ? 
1 1 1  -17    9    3 o   32.579   0.7574  1062.42   49.352  1062.42   49.352   0.0000   0.0000   32.579   0.7574  ?   ?       ?      ? 
1 1 1  -17    9    4 o   22.251   0.6925  495.530   30.818  495.530   30.818   0.0000   0.0000   22.251   0.6925  ?   ?       ?      ? 
1 1 1  -17    9    5 o   65.501   1.1308  4300.03  148.136  4300.03  148.136   0.0000   0.0000   65.501   1.1308  ?   ?       ?      ? 
1 1 1  -17    9    6 o   68.367   1.1674  4685.39  159.619  4685.39  159.619   0.0000   0.0000   68.367   1.1674  ?   ?       ?      ? 
1 1 1  -17    9    7 o   65.066   1.1200  4243.41  145.747  4243.41  145.747   0.0000   0.0000   65.066   1.1200  ?   ?       ?      ? 
1 1 1  -17    9    8 o   27.050   0.6967  732.414   37.691  732.414   37.691   0.0000   0.0000   27.050   0.6967  ?   ?       ?      ? 
1 1 1  -17    9    9 o   64.882   1.1120  4220.26  144.297  4220.26  144.297   0.0000   0.0000   64.882   1.1120  ?   ?       ?      ? 
1 1 1  -17    9   10 o   7.6687   0.7809   55.772   11.557   47.623   14.237   71.514   19.787   6.8931   1.0327   8.4442   1.1717 -1.551107 1.561816 
1 1 1  -17    9   11 o   13.765   0.5799  185.966   15.296  177.208   18.876  202.713   26.102   13.305   0.7094   14.225   0.9175 -0.9200363 1.159751 
1 1 1  -17    9   12 o   38.532   0.6670  1485.57   48.756  1481.10   60.053  1494.22   83.509   38.459   0.7807   38.605   1.0816 -0.1460876 1.333929 
1 1 1  -17    9   13 o   54.597   0.8385  3005.07   86.334  3034.86  106.045  2946.52  148.677   55.030   0.9635   54.164   1.3725 0.8667488 1.676921 
1 1 1  -17    9   14 o   23.802   0.5528  566.740   24.966  565.366   30.759  569.391   42.742   23.765   0.6471   23.838   0.8965 -0.7307243E-01 1.105674 
1 1 1  -17    9   15 o   47.482   0.7661  2272.37   68.431  2228.59  118.438  2294.30   83.842   47.112   1.2570   47.852   0.8761 -0.7392731 1.532143 
1 1 1  -17    9   16 o   51.097   0.7925  2601.79   76.578  2673.84  132.713  2565.82   93.762   51.597   1.2861   50.597   0.9266 1.000050 1.585078 
1 1 1  -17    9   17 o   2.8945   0.8650  -0.6664   9.0534 -18.9145   16.751   6.8639   10.760   2.6126   1.2321   3.1763   1.2144 -0.5637162 1.729993 
1 1 1  -17    9   18 o   35.851   0.6553  1303.51   44.059  1248.03   76.242  1331.32   53.986   35.252   1.0814   36.451   0.7405 -1.198967 1.310661 
1 1 1  -17    9   19 o   24.560   0.5613  601.417   26.033  614.649   45.181  594.840   31.852   24.751   0.9127   24.369   0.6535 0.3825531 1.122560 
1 1 1  -17    9   20 o   29.443   0.5955  872.793   33.002  859.769   57.134  879.314   40.429   29.262   0.9762   29.624   0.6824 -0.3614902 1.191091 
1 1 1  -17    9   21 o   22.294   0.4430  498.176   19.737  504.889   27.503  491.047   28.341   22.450   0.6126   22.138   0.6401 0.3117180 0.8859808 
1 1 1  -17    9   22 o   23.264   0.4474  542.022   20.805  519.823   29.034  565.453   29.828   22.774   0.6374   23.754   0.6279 -0.9793320 0.8947117 
1 1 1  -17    9   23 o   38.046   0.5365  1452.25   40.819  1429.52   57.303  1475.67   58.162   37.744   0.7591   38.349   0.7583 -0.6045761 1.072981 
1 1 1  -17    9   24 o   46.094   0.7450  2145.84   64.691  2122.66  111.846  2157.49   79.302   45.849   1.2197   46.338   0.8557 -0.4883194 1.489931 
1 1 1  -17    9   25 o   24.448   0.5488  590.228   25.531  631.856   44.086  569.221   31.317   25.072   0.8792   23.824   0.6573 1.248222 1.097697 
1 1 1  -17    9   26 o   22.837   0.5581  531.233   23.859  502.065   41.276  545.870   29.239   22.342   0.9237   23.333   0.6266 -0.9907932 1.116195 
1 1 1  -17    9   27 o   30.038   0.5977  912.360   33.788  892.501   58.373  922.366   41.436   29.761   0.9807   30.314   0.6834 -0.5531158 1.195340 
1 1 1  -17    9   28 f   27.975   0.5880  798.221   30.952  753.464   52.992  821.399   38.134   27.343   0.9690   28.607   0.6665 -1.264341 1.176098 
1 1 1  -17    9   29 o   17.405   0.5433  302.138   17.929  311.382   30.921  297.455   22.006   17.592   0.8788   17.219   0.6390 0.3730087 1.086588 
1 1 1  -17    9   30 o   4.0036   0.9428   15.123   8.8326   18.624   13.298   12.360   11.816   4.3108   1.3710   3.6964   1.2946 0.6144645 1.885609 
1 1 1  -17    9   31 o   18.294   0.4617  336.354   16.882  326.596   24.037  345.853   23.717   18.031   0.6666   18.558   0.6390 -0.5273781 0.9233684 
1 1 1  -17    9   32 o   5.7900   0.8470   35.421   9.4532   33.369   13.968   37.155   12.841   5.6187   1.2725   5.9614   1.1181 -0.3426776 1.693937 
1 1 1  -17    9   33 o   5.4978   1.0048   29.593   10.587   40.562   18.860   24.546   12.793   6.1689   1.5348   4.8267   1.2973 1.342227 2.009662 
1 1 1  -17    9   34 o   18.909   0.5714  359.439   20.326  362.663   35.412  357.855   24.821   18.947   0.9345   18.870   0.6577 0.7795334E-01 1.142734 
1 1 1  -17    9   35 o   27.653   0.5912  759.649   30.929  808.068   53.959  735.958   37.745   28.262   0.9546   27.044   0.6978 1.217691 1.182485 
1 1 1  -17    9   36 o   10.519   0.7134  114.039   13.855  107.083   24.511  117.304   16.795   10.250   1.1956   10.787   0.7785 -0.5366707 1.426727 
1 1 1  -17    9   37 o   21.919   0.5641  489.037   23.516  498.244   29.222  472.117   39.613   22.248   0.6567   21.590   0.9174 0.6582851 1.128239 
1 1 1  -17    9   38 o   15.315   0.5813  238.607   16.998  242.250   21.201  232.051   28.443   15.505   0.6837   15.125   0.9403 0.3808098 1.162554 
1 1 1  -17    9   39 f   15.045   0.5754  224.063   16.742  210.546   20.873  248.440   28.031   14.442   0.7227   15.649   0.8957 -1.206552 1.150843 
1 1 1  -17    9   40 o   16.805   0.4871  285.342   16.364  274.118   23.080  296.690   23.206   16.469   0.7007   17.140   0.6770 -0.6706619 0.9742833 
1 1 1  -17    9   41 o   4.3715   1.0341   19.267   12.061   29.835   14.210  -7.9607   22.809   5.2474   1.3471   3.4957   1.5692 1.751682 2.068142 
1 1 1  -17    9   42 o   13.630   0.6506  178.198   16.478  159.915   19.533  223.329   30.689   12.539   0.7789   14.721   1.0424 -2.181616 1.301224 
1 1 1  -17    9   43 o   8.3160   0.8697   69.018   13.184   64.325   15.495   81.321   25.090   7.8991   0.9808   8.7329   1.4365 -0.8338079 1.739404 
1 1 1  -17    9   44 o   5.9474   0.9149   33.871   11.146   65.368   18.441   15.740   13.992   7.8925   1.1683   4.0022   1.4084 3.890273 1.829844 
1 1 1  -17    9   45 o   9.2736   0.8810  105.744   13.475   57.749   22.173  133.847   16.967   7.1098   1.5982   11.437   0.7417 -4.327590 1.761949 
1 1 1  -17    9   46 o   7.2258   0.9378   62.771   12.021   44.896   20.750   71.800   14.748   6.1517   1.6517   8.2999   0.8884 -2.148147 1.875522 
1 1 1  -17    9   47 o   3.9587   1.0134   16.084   10.373   18.790   13.380   12.007   16.423   4.1401   1.3795   3.7773   1.4848 0.3628399 2.026723 
1 1 1  -17    9   48 o   8.3684   0.7874   75.966   12.388   52.971   16.671  104.314   18.511   6.8237   1.2682   9.9132   0.9336 -3.089438 1.574825 
1 1 1  -17    9   49 o   3.4733   1.0429   6.8495   12.218   9.2945   14.775   1.5621   21.728   3.4377   1.3891   3.5088   1.5561 -0.7111907E-01 2.085893 
1 1 1  -17   10    1 o   22.245   0.7221  495.333   32.125  495.333   32.125   0.0000   0.0000   22.245   0.7221  ?   ?       ?      ? 
1 1 1  -17   10    2 o   72.430   1.2294  5261.74  178.088  5261.74  178.088   0.0000   0.0000   72.430   1.2294  ?   ?       ?      ? 
1 1 1  -17   10    3 o   8.7461   0.9684   76.634   16.940   76.634   16.940   0.0000   0.0000   8.7461   0.9684  ?   ?       ?      ? 
1 1 1  -17   10    4 o   75.400   1.2658  5703.18  190.886  5703.18  190.886   0.0000   0.0000   75.400   1.2658  ?   ?       ?      ? 
1 1 1  -17   10    5 o   18.158   0.7359  330.074   26.724  330.074   26.724   0.0000   0.0000   18.158   0.7359  ?   ?       ?      ? 
1 1 1  -17   10    6 o   54.771   0.9910  3005.92  108.558  3005.92  108.558   0.0000   0.0000   54.771   0.9910  ?   ?       ?      ? 
1 1 1  -17   10    7 o   69.089   1.1736  4787.16  162.166  4787.16  162.166   0.0000   0.0000   69.089   1.1736  ?   ?       ?      ? 
1 1 1  -17   10    8 o   43.476   0.8479  1893.06   73.724  1893.06   73.724   0.0000   0.0000   43.476   0.8479  ?   ?       ?      ? 
1 1 1  -17   10    9 o   52.568   0.8154  2761.79   81.288  2741.51   99.977  2801.36  139.630   52.307   0.9557   52.828   1.3216 -0.5202332 1.630898 
1 1 1  -17   10   10 o   73.678   1.0540  5425.40  147.109  5363.63  180.577  5547.29  253.665   73.114   1.2349   74.242   1.7084 -1.127731 2.107962 
1 1 1  -17   10   11 o   37.412   0.6708  1424.10   47.264  1469.56   58.314  1337.05   80.692   38.310   0.7611   36.515   1.1049 1.794506 1.341684 
1 1 1  -17   10   12 o   26.940   0.5740  725.349   29.401  721.933   36.283  731.881   50.173   26.854   0.6756   27.025   0.9283 -0.1712227 1.148064 
1 1 1  -17   10   13 o   31.180   0.5998  972.553   35.476  969.542   43.692  978.379   60.779   31.118   0.7020   31.242   0.9727 -0.1236191 1.199602 
1 1 1  -17   10   14 o   25.996   0.5553  667.408   27.530  646.600   33.884  707.821   47.222   25.414   0.6667   26.578   0.8884 -1.164127 1.110688 
1 1 1  -17   10   15 o   50.947   0.7801  2579.82   75.434  2528.69   92.599  2680.70  130.061   50.229   0.9218   51.666   1.2587 -1.437038 1.560101 
1 1 1  -17   10   16 f   46.475   0.7633  2195.57   66.477  2086.77  114.971  2250.22   81.479   45.568   1.2615   47.382   0.8598 -1.813736 1.526672 
1 1 1  -17   10   17 f   44.771   0.7385  2027.58   62.113  1968.09  107.505  2057.40   76.101   44.242   1.2149   45.299   0.8400 -1.057037 1.477044 
1 1 1  -17   10   18 o   57.730   0.8818  3379.17   95.597  3276.93  165.488  3430.38  117.114   57.007   1.4515   58.453   1.0018 -1.446194 1.763601 
1 1 1  -17   10   19 o   14.495   0.5513  202.027   15.305  240.329   26.550  182.962   18.731   15.478   0.8576   13.513   0.6931 1.965866 1.102690 
1 1 1  -17   10   20 o   16.548   0.5531  273.812   17.280  277.138   29.938  272.150   21.160   16.616   0.9009   16.481   0.6420 0.1347980 1.106209 
1 1 1  -17   10   21 o   34.967   0.6310  1220.31   41.730  1251.21   72.260  1204.85   51.115   35.274   1.0243   34.661   0.7374 0.6132126 1.262065 
1 1 1  -17   10   22 o   5.4975   0.9422   29.162   9.7687   40.737   17.397   23.832   11.805   6.2236   1.4280   4.7714   1.2294 1.452165 1.884336 
1 1 1  -17   10   23 o   25.219   0.5662  646.588   26.889  614.458   46.060  663.199   33.119   24.720   0.9316   25.719   0.6439 -0.9987564 1.132478 
1 1 1  -17   10   24 o   38.752   0.6767  1525.37   49.251  1468.25   85.072  1554.17   60.403   38.159   1.1147   39.345   0.7676 -1.186443 1.353446 
1 1 1  -17   10   25 o   17.280   0.5339  293.642   17.517  318.825   30.468  281.209   21.408   17.812   0.8553   16.747   0.6392 1.065895 1.067717 
1 1 1  -17   10   26 o   45.635   0.7430  2107.62   63.843  2076.89  110.377  2123.07   78.263   45.320   1.2178   45.951   0.8516 -0.6314430 1.485985 
1 1 1  -17   10   27 f   16.393   0.4667  269.160   15.284  283.941   22.220  255.887   21.056   16.820   0.6605   15.967   0.6593 0.8524113 0.9333047 
1 1 1  -17   10   28 o   40.516   0.5638  1649.70   45.683  1672.14   64.659  1627.33   64.553   40.793   0.7925   40.240   0.8021 0.5525665 1.127593 
1 1 1  -17   10   29 o   29.385   0.4864  867.521   28.575  891.364   40.318  843.459   40.504   29.793   0.6766   28.977   0.6989 0.8157158 0.9727776 
1 1 1  -17   10   30 o   8.7443   0.5994   77.772   10.376   67.015   14.973   87.708   14.391   8.1515   0.9184   9.3372   0.7706 -1.185733 1.198890 
1 1 1  -17   10   31 o   11.743   0.5097  138.817   11.907  157.650   17.054  120.905   16.632   12.525   0.6808   10.962   0.7586 1.562923 1.019315 
1 1 1  -17   10   32 o   26.828   0.4784  723.574   25.657  746.700   36.275  700.424   36.293   27.259   0.6654   26.397   0.6875 0.8625393 0.9567276 
1 1 1  -17   10   33 o   14.203   0.5852  201.324   15.654  209.160   27.405  197.529   19.071   14.388   0.9524   14.017   0.6803 0.3703547 1.170363 
1 1 1  -17   10   34 o   21.373   0.5779  464.659   23.143  448.229   40.174  472.821   28.314   21.056   0.9540   21.689   0.6527 -0.6325626 1.155900 
1 1 1  -17   10   35 o   19.197   0.5871  378.259   20.892  354.381   36.698  389.708   25.412   18.706   0.9809   19.687   0.6454 -0.9805813 1.174186 
1 1 1  -17   10   36 o   8.2130   0.7423   68.063   11.845   66.685   14.996   70.350   19.314   8.1173   0.9237   8.3086   1.1623 -0.1912756 1.484620 
1 1 1  -17   10   37 o   19.294   0.5618  376.331   20.740  377.355   25.848  374.479   34.752   19.358   0.6676   19.229   0.9037 0.1292992 1.123520 
1 1 1  -17   10   38 o   14.741   0.5701  213.629   16.299  196.495   20.352  244.270   27.216   13.954   0.7292   15.527   0.8764 -1.573083 1.140117 
1 1 1  -17   10   39 o   40.928   0.5804  1696.73   47.503  1667.57   67.060  1726.10   67.299   40.571   0.8264   41.284   0.8151 -0.7131882 1.160753 
1 1 1  -17   10   40 o   9.4625   0.6285   91.964   11.706  111.084   16.627   73.175   16.483   10.463   0.7946   8.4617   0.9740 2.001657 1.256941 
1 1 1  -17   10   41 o   13.650   0.6707  187.730   16.716  183.589   19.840  197.857   31.030   13.456   0.7372   13.844   1.1207 -0.3883181 1.341467 
1 1 1  -17   10   42 o   4.9401   1.2115   24.204   14.338   20.528   18.319   30.018   23.035   4.5593   1.6107   5.3208   1.8100 -0.7615061 2.422909 
1 1 1  -17   10   43 f   4.0153   1.0923   7.7018   11.661   0.4704   13.737   26.357   22.063   2.9878   1.2820   5.0428   1.7689 -2.054958 2.184628 
1 1 1  -17   10   44 o   11.483   0.6924  135.180   15.696  145.913   24.584  127.795   20.393   11.838   1.0383   11.128   0.9163 0.7106180 1.384834 
1 1 1  -17   10   45 o   12.266   0.6673  156.858   16.108  154.366   24.968  158.635   21.082   12.138   1.0285   12.394   0.8505 -0.2564096 1.334610 
1 1 1  -17   10   46 o   5.8882   1.1212   36.101   14.450   16.312   18.385   68.083   23.373   4.1490   1.5872   7.6274   1.5840 -3.478471 2.242315 
1 1 1  -17   10   47 o   7.3935   0.9824   59.235   12.802   55.644   15.002   68.858   24.557   7.2215   1.0387   7.5655   1.6678 -0.3440013 1.964860 
1 1 1  -17   10   48 o   10.907   0.7500  121.547   15.450  107.638   18.591  152.592   27.776   10.059   0.9241   11.755   1.1814 -1.696289 1.499906 
1 1 1  -17   10   49 o   10.111   0.7855  108.651   15.131   98.831   18.456  128.786   26.427   9.5623   0.9650   10.660   1.2396 -1.097318 1.570915 
1 1 1  -17   11    1 o   24.548   0.7229  603.272   35.492  603.272   35.492   0.0000   0.0000   24.548   0.7229  ?   ?       ?      ? 
1 1 1  -17   11    2 o   26.946   0.7369  726.929   39.711  726.929   39.711   0.0000   0.0000   26.946   0.7369  ?   ?       ?      ? 
1 1 1  -17   11    3 o   10.696   0.8969  114.603   19.186  114.603   19.186   0.0000   0.0000   10.696   0.8969  ?   ?       ?      ? 
1 1 1  -17   11    4 o   20.413   0.7130  417.165   29.110  417.165   29.110   0.0000   0.0000   20.413   0.7130  ?   ?       ?      ? 
1 1 1  -17   11    5 o   43.015   0.8599  1853.24   73.974  1853.24   73.974   0.0000   0.0000   43.015   0.8599  ?   ?       ?      ? 
1 1 1  -17   11    6 o   50.779   0.9401  2583.43   95.470  2583.43   95.470   0.0000   0.0000   50.779   0.9401  ?   ?       ?      ? 
1 1 1  -17   11    7 f   42.336   0.8392  1795.09   71.052  1795.09   71.052   0.0000   0.0000   42.336   0.8392  ?   ?       ?      ? 
1 1 1  -17   11    8 f   46.573   0.7525  2161.92   66.559  2134.82   81.895  2214.65  114.239   46.163   0.8870   46.982   1.2158 -0.8188744 1.504952 
1 1 1  -17   11    9 o   34.465   0.6353  1181.64   41.749  1162.72   51.555  1217.68   71.158   34.076   0.7565   34.853   1.0208 -0.7771225 1.270561 
1 1 1  -17   11   10 o   47.433   0.7615  2257.62   68.409  2260.62   84.200  2251.78  117.337   47.501   0.8863   47.366   1.2386 0.1355629 1.523068 
1 1 1  -17   11   11 o   4.0073   1.0101   13.242   9.8535   11.533   12.236   16.393   16.620   3.6789   1.3146   4.3357   1.5340 -0.6567495 2.020203 
1 1 1  -17   11   12 o   7.6633   0.7239   54.127   10.606   43.108   12.900   77.119   18.634   6.5575   0.9836   8.7690   1.0625 -2.211540 1.447884 
1 1 1  -17   11   13 o   43.178   0.7119  1870.90   58.204  1874.48   71.637  1863.96   99.837   43.257   0.8281   43.098   1.1582 0.1582184 1.423795 
1 1 1  -17   11   14 o   13.385   0.5667  176.688   14.610  169.555   18.173  189.722   24.564   13.012   0.6983   13.759   0.8927 -0.7461596 1.133371 
1 1 1  -17   11   15 o   43.354   0.7192  1904.38   58.705  1942.06   72.182  1830.78  100.896   44.020   0.8199   42.689   1.1818 1.330833 1.438312 
1 1 1  -17   11   16 o   38.560   0.7693  1494.29   59.292  1463.70   84.693  1523.68   83.036   38.169   1.1094   38.951   1.0659 -0.7811432 1.538512 
1 1 1  -17   11   17 o   33.228   0.6283  1110.56   39.305  1098.69   68.081  1116.50   48.137   33.077   1.0291   33.379   0.7211 -0.3026924 1.256606 
1 1 1  -17   11   18 o   38.659   0.6746  1504.83   49.072  1486.99   85.069  1513.73   60.074   38.461   1.1059   38.857   0.7730 -0.3959770 1.349291 
1 1 1  -17   11   19 o   18.299   0.5403  335.591   18.726  336.385   32.155  335.183   23.036   18.308   0.8782   18.291   0.6297 0.1667595E-01 1.080612 
1 1 1  -17   11   20 o   20.420   0.5567  424.383   21.302  400.775   36.780  436.299   26.131   19.975   0.9207   20.866   0.6262 -0.8915386 1.113424 
1 1 1  -17   11   21 o   21.839   0.5428  470.885   22.519  502.914   39.000  454.866   27.581   22.376   0.8715   21.302   0.6474 1.074736 1.085608 
1 1 1  -17   11   22 o   2.7439   0.8530  -5.3505   8.6150   2.8003   14.990  -9.3703   10.527   3.3170   1.3762   2.1709   1.0083 1.146142 1.706062 
1 1 1  -17   11   23 o   30.730   0.4854  948.037   29.809  971.712   41.666  923.212   42.665   31.125   0.6693   30.334   0.7033 0.7914448 0.9708540 
1 1 1  -17   11   24 o   27.679   0.4680  767.789   25.897  740.113   36.128  797.040   37.142   27.166   0.6650   28.192   0.6587 -1.026161 0.9360014 
1 1 1  -17   11   25 o   43.967   0.7291  1952.25   60.133  1960.30   73.390  1935.81  104.894   44.164   0.8309   43.770   1.1982 0.3946457 1.458135 
1 1 1  -17   11   26 o   11.419   0.5111  130.820   11.650  133.195   17.064  128.746   15.944   11.515   0.7410   11.323   0.7040 0.1914406 1.022120 
1 1 1  -17   11   27 o   33.908   0.5150  1154.66   34.923  1173.37   49.439  1136.02   49.338   34.184   0.7231   33.633   0.7335 0.5505066 1.030003 
1 1 1  -17   11   28 o   18.671   0.4608  349.242   17.187  373.166   24.853  327.310   23.795   19.284   0.6444   18.059   0.6588 1.225090 0.9215757 
1 1 1  -17   11   29 o   23.096   0.4601  535.782   21.247  552.532   30.106  519.161   29.990   23.457   0.6417   22.735   0.6595 0.7220497 0.9202138 
1 1 1  -17   11   30 o   12.109   0.5022  147.263   12.139  160.763   17.459  134.629   16.889   12.648   0.6902   11.571   0.7298 1.076964 1.004472 
1 1 1  -17   11   31 o   13.862   0.4854  193.077   13.453  196.724   19.261  189.602   18.799   13.990   0.6884   13.734   0.6844 0.2551336 0.9707118 
1 1 1  -17   11   32 o   28.430   0.4860  812.646   27.633  818.498   38.965  806.726   39.194   28.534   0.6828   28.327   0.6918 0.2079182 0.9720118 
1 1 1  -17   11   33 o   15.767   0.5778  250.843   17.181  249.663   29.693  251.438   21.066   15.719   0.9445   15.816   0.6660 -0.9684277E-01 1.155695 
1 1 1  -17   11   34 o   23.225   0.5862  552.648   25.388  519.948   44.166  568.786   31.027   22.665   0.9743   23.784   0.6522 -1.119722 1.172499 
1 1 1  -17   11   35 o   13.305   0.6346  184.063   15.522  165.393   27.342  192.942   18.855   12.763   1.0712   13.847   0.6808 -1.084684 1.269211 
1 1 1  -17   11   36 o   16.904   0.5652  290.737   18.214  296.132   22.693  280.972   30.533   17.151   0.6616   16.656   0.9166 0.4953384 1.130381 
1 1 1  -17   11   37 o   4.9520   0.9913   23.668   10.435   14.646   13.331   37.941   16.768   3.9564   1.3757   5.9476   1.4277 -1.991187 1.982679 
1 1 1  -17   11   38 o   8.5811   0.7448   76.204   12.293   79.524   15.610   70.783   19.948   8.8560   0.8813   8.3063   1.2008 0.5497055 1.489504 
1 1 1  -17   11   39 o   16.122   0.4884  262.501   15.748  257.273   22.158  267.836   22.384   15.959   0.6942   16.285   0.6873 -0.3259363 0.9768849 
1 1 1  -17   11   40 o   13.496   0.5449  183.797   14.635  175.503   19.581  194.296   22.029   13.159   0.7440   13.832   0.7963 -0.6732073 1.089798 
1 1 1  -17   11   41 o   10.839   0.6154  120.903   13.124  126.251   17.328  113.708   20.099   11.144   0.7774   10.533   0.9541 0.6112919 1.230732 
1 1 1  -17   11   42 o   4.3465   1.0785   19.247   11.651   24.258   13.582   5.2797   22.674   4.7254   1.3623   3.9676   1.6725 0.7578208 2.157064 
1 1 1  -17   11   43 o   4.6555   1.0542   11.791   11.689  -1.9799   13.763   47.431   22.141   2.8607   1.2547   6.4502   1.6944 -3.589507 2.108336 
1 1 1  -17   11   44 o   7.6421   0.9684   61.498   13.185   58.280   15.600   69.543   24.670   7.4703   1.0442   7.8139   1.6313 -0.3435292 1.936821 
1 1 1  -17   11   45 o   3.9545   1.1052   12.100   13.336   18.914   16.796   0.4756   21.938   4.2874   1.5393   3.6217   1.5864 0.6656814 2.210458 
1 1 1  -17   11   46 o   5.9772   1.0528   44.681   14.475   64.578   18.603   14.149   23.044   7.7172   1.2053   4.2372   1.7265 3.479936 2.105591 
1 1 1  -17   11   47 o   4.6269   1.1489   24.648   13.251   19.759   20.987   27.889   17.087   4.3920   1.6919   4.8618   1.5549 -0.4697700 2.297881 
1 1 1  -17   11   48 o   14.410   0.5586  217.078   16.076  205.965   22.004  229.799   23.543   14.021   0.7847   14.800   0.7953 -0.7798395 1.117298 
1 1 1  -17   11   49 o   10.703   0.6426  123.023   13.742  119.478   18.925  126.978   19.987   10.550   0.8970   10.856   0.9206 -0.3062840 1.285280 
1 1 1  -17   12    1 o   63.632   1.1168  4060.68  142.129  4060.68  142.129   0.0000   0.0000   63.632   1.1168  ?   ?       ?      ? 
1 1 1  -17   12    2 f   57.097   1.0313  3268.05  117.774  3268.05  117.774   0.0000   0.0000   57.097   1.0313  ?   ?       ?      ? 
1 1 1  -17   12    3 o   12.130   0.8113  147.360   19.682  147.360   19.682   0.0000   0.0000   12.130   0.8113  ?   ?       ?      ? 
1 1 1  -17   12    4 o   78.551   1.3101  6194.61  205.817  6194.61  205.817   0.0000   0.0000   78.551   1.3101  ?   ?       ?      ? 
1 1 1  -17   12    5 o   12.452   0.7978  155.274   19.868  155.274   19.868   0.0000   0.0000   12.452   0.7978  ?   ?       ?      ? 
1 1 1  -17   12    6 o   21.949   0.6824  482.290   29.954  482.290   29.954   0.0000   0.0000   21.949   0.6824  ?   ?       ?      ? 
1 1 1  -17   12    7 o   27.511   0.5989  757.004   31.322  754.476   38.664  761.832   53.427   27.451   0.7042   27.570   0.9689 -0.1186962 1.197820 
1 1 1  -17   12    8 o   29.539   0.6147  886.299   34.372  913.341   42.613  835.939   58.152   30.203   0.7054   28.876   1.0069 1.326668 1.229453 
1 1 1  -17   12    9 o   36.736   0.6643  1361.40   46.271  1380.96   57.212  1324.41   78.676   37.133   0.7704   36.338   1.0826 0.7950020 1.328674 
1 1 1  -17   12   10 o   38.075   0.6724  1460.76   48.529  1477.57   59.942  1428.79   82.676   38.409   0.7803   37.741   1.0953 0.6679802 1.344834 
1 1 1  -17   12   11 o   17.117   0.6489  293.409   22.181  297.621   32.386  289.688   30.442   17.232   0.9397   17.003   0.8952 0.2293892 1.297878 
1 1 1  -17   12   12 o   18.674   0.6450  350.834   23.984  331.354   34.970  368.135   32.957   18.180   0.9618   19.167   0.8597 -0.9873447 1.290001 
1 1 1  -17   12   13 o   28.212   0.6747  797.449   38.052  822.453   54.869  774.281   52.816   28.637   0.9580   27.787   0.9504 0.8506794 1.349439 
1 1 1  -17   12   14 o   3.8768   1.0580   9.6948   11.595   11.521   17.170   8.1637   15.721   4.0403   1.5366   3.7132   1.4548 0.3271058 2.116040 
1 1 1  -17   12   15 o   15.954   0.6503  256.008   20.698  241.858   29.758  269.268   28.808   15.524   0.9584   16.385   0.8791 -0.8607159 1.300563 
1 1 1  -17   12   16 o   30.682   0.6919  945.183   42.442  940.177   60.801  949.941   59.271   30.601   0.9935   30.763   0.9634 -0.1621513 1.383834 
1 1 1  -17   12   17 o   36.539   0.6592  1346.76   45.397  1320.21   78.277  1360.21   55.726   36.243   1.0799   36.835   0.7564 -0.5924530 1.318473 
1 1 1  -17   12   18 o   20.409   0.5760  434.028   21.698  373.802   37.513  464.309   26.600   19.290   0.9723   21.528   0.6178 -2.237835 1.151990 
1 1 1  -17   12   19 o   41.522   0.7074  1747.43   55.217  1691.25   95.342  1775.78   67.733   40.976   1.1634   42.067   0.8051 -1.090572 1.414773 
1 1 1  -17   12   20 o   29.507   0.5971  878.541   33.194  861.474   57.269  887.175   40.734   29.269   0.9783   29.745   0.6847 -0.4755592 1.194124 
1 1 1  -17   12   21 o   25.146   0.5653  631.808   26.915  644.371   46.438  625.453   33.029   25.318   0.9171   24.975   0.6612 0.3428097 1.130636 
1 1 1  -17   12   22 o   27.154   0.5746  744.555   29.463  728.539   50.582  752.780   36.247   26.912   0.9398   27.396   0.6615 -0.4849625 1.149264 
1 1 1  -17   12   23 o   52.079   0.6568  2727.57   68.403  2729.26   96.249  2725.85   97.232   52.097   0.9238   52.061   0.9338 0.3577423E-01 1.313532 
1 1 1  -17   12   24 o   26.148   0.4604  685.691   24.072  682.620   33.628  688.920   34.475   26.088   0.6445   26.207   0.6577 -0.1185055 0.9208726 
1 1 1  -17   12   25 f   34.842   0.5147  1218.81   35.859  1183.70   50.234  1255.29   51.203   34.330   0.7316   35.354   0.7241 -1.024418 1.029406 
1 1 1  -17   12   26 o   36.295   0.6571  1330.88   44.741  1339.10   54.634  1314.16   77.958   36.510   0.7482   36.079   1.0804 0.4307899 1.314149 
1 1 1  -17   12   27 o   12.869   0.4942  166.521   12.678  162.540   18.564  170.002   17.356   12.722   0.7296   13.015   0.6668 -0.2933054 0.9883650 
1 1 1  -17   12   28 o   17.565   0.4611  309.477   16.190  321.999   23.370  297.921   22.450   17.907   0.6525   17.224   0.6517 0.6823978 0.9222353 
1 1 1  -17   12   29 o   2.8820   0.8491   1.8820   8.0676   2.3506   12.165   1.5141   10.779   2.9872   1.2396   2.7768   1.1608 0.2103689 1.698208 
1 1 1  -17   12   30 o   20.476   0.4593  421.606   18.784  398.486   26.637  444.476   26.493   19.914   0.6688   21.037   0.6297 -1.123568 0.9185847 
1 1 1  -17   12   31 o   25.532   0.4738  655.623   24.169  691.445   34.187  619.830   34.174   26.233   0.6516   24.831   0.6881 1.402397 0.9476783 
1 1 1  -17   12   32 o   18.944   0.5696  363.759   20.267  355.024   35.130  368.116   24.812   18.747   0.9369   19.140   0.6482 -0.3926888 1.139296 
1 1 1  -17   12   33 o   4.2966   0.9523   19.171   10.078   0.8426   17.740   27.904   12.245   3.4573   1.4694   5.1360   1.2117 -1.678687 1.904584 
1 1 1  -17   12   34 o   20.739   0.5739  433.532   22.463  434.877   38.834  432.856   27.538   20.733   0.9365   20.745   0.6637 -0.1125336E-01 1.147864 
1 1 1  -17   12   35 o   20.471   0.5715  430.134   22.043  445.603   27.255  400.884   37.479   21.046   0.6475   19.896   0.9419 1.150133 1.142967 
1 1 1  -17   12   36 o   14.411   0.5823  211.226   16.109  214.814   20.232  205.011   26.625   14.602   0.6928   14.221   0.9361 0.3809071 1.164603 
1 1 1  -17   12   37 o   5.5060   1.0792   26.170   12.080   14.906   14.412   52.769   22.148   4.0336   1.4283   6.9784   1.6183 -2.944714 2.158490 
1 1 1  -17   12   38 o   16.862   0.6086  289.569   18.985  291.582   22.916  285.162   33.899   17.002   0.6739   16.723   1.0135 0.2790012 1.217153 
1 1 1  -17   12   39 f   7.8256   0.9904   69.262   13.192   74.434   15.562   56.057   24.867   8.5461   0.9105   7.1050   1.7592 1.441138 1.980874 
1 1 1  -17   12   40 o   5.5161   1.0977   31.160   11.763   27.825   13.963   39.312   21.832   5.0679   1.3524   5.9643   1.7294 -0.8963642 2.195457 
1 1 1  -17   12   41 o   5.3303   1.1158   31.538   12.096   33.285   14.190   26.895   23.133   5.5265   1.3047   5.1341   1.8104 0.3924160 2.231607 
1 1 1  -17   12   42 o   17.397   0.6050  292.738   19.687  264.487   23.495  359.321   36.069   16.123   0.7286   18.671   0.9659 -2.548267 1.209933 
1 1 1  -17   12   43 o   6.1926   1.0781   38.661   12.387   31.258   14.662   57.122   23.153   5.3088   1.3712   7.0764   1.6639 -1.767627 2.156102 
1 1 1  -17   12   44 o   13.411   0.6669  179.075   16.595  166.885   19.766  208.194   30.550   12.752   0.7750   14.070   1.0856 -1.318535 1.333881 
1 1 1  -17   12   45 o   8.1983   0.8214   72.113   13.320   73.112   20.416   71.372   17.575   8.2058   1.2440   8.1909   1.0729 0.1485825E-01 1.642720 
1 1 1  -17   12   46 o   15.965   0.6507  275.958   19.832  234.932   31.671  302.421   25.436   14.824   1.0682   17.106   0.7435 -2.282390 1.301484 
1 1 1  -17   12   47 o   2.6843   0.8926 -12.9666   12.109 -20.3589   19.810  -8.5569   15.300   2.7126   1.2965   2.6560   1.2273 0.5664277E-01 1.785270 
1 1 1  -17   12   48 o   4.7801   1.0414   27.910   11.256   34.203   15.313   20.515   16.601   5.3247   1.4141   4.2356   1.5292 1.089064 2.082835 
1 1 1  -17   13    1 o   75.561   1.2757  5733.20  192.782  5733.20  192.782   0.0000   0.0000   75.561   1.2757  ?   ?       ?      ? 
1 1 1  -17   13    2 o   47.406   0.9140  2252.16   86.657  2252.16   86.657   0.0000   0.0000   47.406   0.9140  ?   ?       ?      ? 
1 1 1  -17   13    3 o   45.551   0.8895  2079.10   81.032  2079.10   81.032   0.0000   0.0000   45.551   0.8895  ?   ?       ?      ? 
1 1 1  -17   13    4 o   45.076   0.8805  2035.91   79.382  2035.91   79.382   0.0000   0.0000   45.076   0.8805  ?   ?       ?      ? 
1 1 1  -17   13    5 o   30.446   0.7422  928.264   45.192  928.264   45.192   0.0000   0.0000   30.446   0.7422  ?   ?       ?      ? 
1 1 1  -17   13    6 o   4.9518   0.9795   27.313   10.741   36.143   12.994   8.2569   19.088   5.9025   1.1420   4.0010   1.5918 1.901552 1.959063 
1 1 1  -17   13    7 o   54.831   0.9817  3021.16  107.644  3038.19  153.355  3004.62  151.133   54.982   1.3946   54.680   1.3820 0.3021355 1.963336 
1 1 1  -17   13    8 o   20.661   0.6544  427.035   27.017  451.534   39.148  404.759   37.331   21.226   0.9222   20.096   0.9288 1.129765 1.308859 
1 1 1  -17   13    9 f   31.270   0.7127  981.011   44.533  966.625   64.058  994.467   61.953   31.046   1.0316   31.494   0.9836 -0.4480209 1.425368 
1 1 1  -17   13   10 o   29.205   0.6903  854.676   40.300  873.093   58.118  837.618   55.931   29.507   0.9848   28.903   0.9676 0.6042862 1.380598 
1 1 1  -17   13   11 o   11.684   0.7125  137.619   16.551  129.622   24.336  144.502   22.576   11.364   1.0707   12.004   0.9403 -0.6396103 1.425017 
1 1 1  -17   13   12 o   15.267   0.6611  234.020   20.091  231.690   29.809  235.958   27.197   15.195   0.9809   15.339   0.8865 -0.1441679 1.322120 
1 1 1  -17   13   13 o   23.777   0.6464  566.776   30.716  577.084   44.446  557.352   42.496   23.983   0.9266   23.571   0.9014 0.4115200 1.292752 
1 1 1  -17   13   14 o   15.476   0.5513  241.866   16.254  246.120   20.222  234.101   27.320   15.675   0.6450   15.276   0.8942 0.3992281 1.102582 
1 1 1  -17   13   15 o   16.046   0.5557  261.608   16.781  268.809   20.667  247.674   28.749   16.382   0.6308   15.710   0.9150 0.6716614 1.111360 
1 1 1  -17   13   16 o   19.575   0.5524  393.243   20.267  411.926   25.005  357.459   34.605   20.278   0.6165   18.871   0.9169 1.407841 1.104899 
1 1 1  -17   13   17 f   3.2985   0.8389   4.0993   9.1812   18.602   11.191 -25.7540   16.056   4.2565   1.2394   2.3404   1.1310 1.916110 1.677823 
1 1 1  -17   13   18 o   14.299   0.5763  209.237   15.396  193.615   26.582  217.122   18.886   13.880   0.9576   14.718   0.6416 -0.8388567 1.152665 
1 1 1  -17   13   19 o   16.809   0.5553  286.715   17.499  274.451   30.299  292.853   21.434   16.526   0.9167   17.093   0.6270 -0.5675411 1.110646 
1 1 1  -17   13   20 o   13.878   0.5664  192.173   14.926  197.241   25.641  189.576   18.357   14.007   0.9153   13.749   0.6676 0.2578020 1.132864 
1 1 1  -17   13   21 o   11.251   0.5982  125.578   12.753  132.196   22.130  122.288   15.604   11.462   0.9654   11.040   0.7067 0.4218788 1.196429 
1 1 1  -17   13   22 o   57.424   0.8717  3332.37   94.396  3324.62  163.182  3336.26  115.723   57.279   1.4244   57.570   1.0051 -0.2905502 1.743331 
1 1 1  -17   13   23 o   8.0254   0.6877   64.705   10.610   65.325   17.666   64.356   13.269   8.0481   1.0976   8.0027   0.8290 0.4536057E-01 1.375466 
1 1 1  -17   13   24 o   25.106   0.4535  632.060   22.762  606.506   31.824  658.828   32.571   24.586   0.6472   25.626   0.6355 -1.040100 0.9070464 
1 1 1  -17   13   25 o   18.921   0.4363  358.845   16.499  341.096   23.007  377.641   23.675   18.439   0.6239   19.403   0.6101 -0.9640274 0.8725805 
1 1 1  -17   13   26 o   38.661   0.5485  1501.81   42.404  1514.12   59.773  1489.34   60.165   38.821   0.7698   38.500   0.7814 0.3216629 1.096900 
1 1 1  -17   13   27 o   11.254   0.5334  126.922   11.926  148.710   17.403  107.633   16.374   12.165   0.7153   10.343   0.7915 1.821262 1.066866 
1 1 1  -17   13   28 f   23.913   0.4629  574.371   22.138  586.339   31.354  562.474   31.261   24.163   0.6488   23.664   0.6605 0.4986591 0.9258762 
1 1 1  -17   13   29 o   13.155   0.4875  174.009   12.819  171.670   18.362  176.233   17.905   13.068   0.7026   13.243   0.6760 -0.1751356 0.9750111 
1 1 1  -17   13   30 o   22.314   0.4622  500.324   20.624  511.077   29.174  489.583   29.159   22.555   0.6467   22.073   0.6605 0.4815750 0.9244099 
1 1 1  -17   13   31 f   16.866   0.4699  286.051   15.832  303.042   22.443  269.222   22.336   17.367   0.6462   16.364   0.6825 1.002220 0.9398232 
1 1 1  -17   13   32 o   11.790   0.6183  135.198   13.968  157.802   24.124  123.798   17.131   12.493   0.9655   11.087   0.7726 1.405671 1.236554 
1 1 1  -17   13   33 o   11.232   0.6834  129.764   14.875  118.643   23.614  137.080   19.152   10.808   1.0924   11.657   0.8215 -0.8485413 1.366825 
1 1 1  -17   13   34 o   20.255   0.5961  421.790   22.893  389.422   38.323  439.747   28.545   19.606   0.9773   20.904   0.6828 -1.297361 1.192193 
1 1 1  -17   13   35 o   6.5843   1.0097   51.334   12.278   60.385   14.697   30.421   22.339   7.7170   0.9522   5.4516   1.7809 2.265331 2.019465 
1 1 1  -17   13   36 o   21.067   0.6707  447.086   28.258  447.086   28.258   0.0000   0.0000   21.067   0.6707  ?   ?       ?      ? 
1 1 1  -17   13   37 o   14.908   0.6942  224.204   20.699  224.204   20.699   0.0000   0.0000   14.908   0.6942  ?   ?       ?      ? 
1 1 1  -17   13   38 o   6.0109   1.0943   35.199   12.147   29.448   14.200   50.886   23.453   5.2284   1.3490   6.7934   1.7234 -1.565004 2.188592 
1 1 1  -17   13   39 o   13.709   0.6628  188.576   16.647  183.608   19.789  200.602   30.789   13.461   0.7350   13.956   1.1031 -0.4951639 1.325524 
1 1 1  -17   13   40 o   5.9948   1.0615   36.881   11.813   32.761   13.995   47.087   22.028   5.4950   1.2947   6.4945   1.6824 -0.9995284 2.122913 
1 1 1  -17   13   41 o   10.085   0.6299  103.921   12.682   98.639   17.290  110.071   18.657   9.8116   0.8811   10.359   0.9005 -0.5474396 1.259883 
1 1 1  -17   13   42 o   12.452   0.5751  155.978   14.150  126.347   18.813  194.574   21.471   11.101   0.8473   13.803   0.7778 -2.701808 1.150150 
1 1 1  -17   13   43 o   5.0584   1.0950   29.642   11.857   33.314   13.825   19.425   23.061   5.4922   1.2819   4.6246   1.7756 0.8676162 2.189962 
1 1 1  -17   13   44 o   16.902   0.6202  285.346   19.454  267.781   23.205  326.897   35.690   16.161   0.7179   17.643   1.0115 -1.481815 1.240357 
1 1 1  -17   13   45 o   4.3031   1.1107   17.499   11.251   14.741   13.089   25.302   22.015   3.8077   1.3598   4.7985   1.7566 -0.9907637 2.221417 
1 1 1  -17   13   46 o   16.729   0.6436  295.957   20.653  290.820   34.160  298.916   25.928   16.488   1.0359   16.970   0.7639 -0.4823112 1.287134 
1 1 1  -17   13   47 o   5.7243   1.1448   40.274   13.397   42.811   21.960   38.770   16.909   5.7818   1.7495   5.6668   1.4769 0.1149540 2.289549 
1 1 1  -17   13   48 o   15.895   0.5476  266.895   17.359  277.519   24.003  255.246   25.135   16.265   0.7378   15.525   0.8095 0.7399769 1.095295 
1 1 1  -17   14    1 o   69.990   1.2006  4918.07  168.066  4918.07  168.066   0.0000   0.0000   69.990   1.2006  ?   ?       ?      ? 
1 1 1  -17   14    2 o   46.252   1.2805  2148.82  118.449  2148.82  118.449   0.0000   0.0000   46.252   1.2805  ?   ?       ?      ? 
1 1 1  -17   14    3 o   32.264   1.0877  1044.33   70.191  1044.33   70.191   0.0000   0.0000   32.264   1.0877  ?   ?       ?      ? 
1 1 1  -17   14    4 o   51.397   1.3551  2654.97  139.301  2654.97  139.301   0.0000   0.0000   51.397   1.3551  ?   ?       ?      ? 
1 1 1  -17   14    5 o   29.200   0.7194  856.172   41.915  838.200   61.062  872.186   57.639   28.907   1.0562   29.493   0.9771 -0.5868187 1.438876 
1 1 1  -17   14    6 o   45.752   0.8739  2102.40   79.944  2104.50  114.409  2100.39  111.752   45.772   1.2498   45.732   1.2218 0.4022598E-01 1.747801 
1 1 1  -17   14    7 o   31.391   0.7222  989.489   45.278  968.124   65.398  1009.16   62.749   31.062   1.0527   31.720   0.9891 -0.6577244 1.444461 
1 1 1  -17   14    8 o   22.330   0.6593  499.728   29.430  510.587   42.379  489.612   40.901   22.564   0.9391   22.096   0.9255 0.4674053 1.318518 
1 1 1  -17   14    9 o   20.876   0.6595  439.886   27.351  404.017   39.946  471.544   37.529   20.065   0.9954   21.686   0.8653 -1.621307 1.318903 
1 1 1  -17   14   10 o   15.826   0.5588  246.974   17.057  236.381   21.250  266.167   28.602   15.361   0.6917   16.291   0.8779 -0.9301691 1.117608 
1 1 1  -17   14   11 o   19.971   0.5417  390.599   20.842  367.694   25.853  433.130   35.229   19.158   0.6747   20.783   0.8475 -1.624334 1.083310 
1 1 1  -17   14   12 o   42.002   0.7107  1793.40   56.251  1839.97   69.345  1703.80   96.189   42.839   0.8094   41.165   1.1683 1.674015 1.421309 
1 1 1  -17   14   13 o   23.506   0.5562  558.652   24.801  569.165   30.721  538.979   42.024   23.836   0.6444   23.176   0.9066 0.6604137 1.112307 
1 1 1  -17   14   14 o   5.4978   0.9574   30.809   10.047   28.944   12.350   34.458   17.276   5.2594   1.2005   5.7361   1.4919 -0.4766974 1.914894 
1 1 1  -17   14   15 o   19.755   0.5541  402.434   20.424  424.578   25.153  359.573   34.994   20.587   0.6109   18.923   0.9246 1.663311 1.108203 
1 1 1  -17   14   16 o   6.2491   0.8343   37.105   9.9710   23.848   12.539   59.903   16.444   4.7815   1.2841   7.7166   1.0655 -2.935057 1.668552 
1 1 1  -17   14   17 o   31.363   0.6010  993.183   35.502  1004.26   43.569  971.303   61.243   31.647   0.6884   31.080   0.9853 0.5675011 1.201904 
1 1 1  -17   14   18 o   11.052   0.5945  123.442   12.509  125.273   15.542  120.076   21.077   11.176   0.6953   10.927   0.9644 0.2490263 1.188931 
1 1 1  -17   14   19 o   25.170   0.5739  643.180   27.123  615.658   46.805  657.095   33.281   24.740   0.9459   25.599   0.6501 -0.8582325 1.147757 
1 1 1  -17   14   20 o   27.168   0.5804  741.690   29.798  740.605   51.349  742.241   36.589   27.132   0.9463   27.203   0.6725 -0.7028961E-01 1.160899 
1 1 1  -17   14   21 o   18.167   0.5399  328.082   18.639  341.509   32.073  321.236   22.903   18.434   0.8699   17.899   0.6398 0.5351315 1.079883 
1 1 1  -17   14   22 o   38.318   0.6679  1478.00   48.331  1476.76   83.378  1478.62   59.311   38.266   1.0895   38.370   0.7729 -0.1049271 1.335771 
1 1 1  -17   14   23 o   10.816   0.6302  121.636   12.687  106.542   21.692  129.484   15.641   10.275   1.0555   11.357   0.6886 -1.081760 1.260303 
1 1 1  -17   14   24 o   63.361   0.7665  4053.83   97.126  4057.93  136.735  4049.65  137.989   63.397   1.0784   63.326   1.0895 0.7094193E-01 1.532970 
1 1 1  -17   14   25 o   17.843   0.4408  319.288   15.721  317.705   21.823  320.996   22.667   17.798   0.6131   17.888   0.6336 -0.9016609E-01 0.8816153 
1 1 1  -17   14   26 o   13.442   0.4617  181.320   12.408  178.209   17.243  184.660   17.868   13.323   0.6471   13.561   0.6588 -0.2380314 0.9234788 
1 1 1  -17   14   27 o   23.889   0.4663  573.373   22.272  563.179   31.666  583.351   31.331   23.678   0.6687   24.101   0.6500 -0.4233189 0.9325356 
1 1 1  -17   14   28 o   16.472   0.4609  273.111   15.134  246.776   21.363  299.638   21.441   15.670   0.6817   17.275   0.6206 -1.604294 0.9218390 
1 1 1  -17   14   29 o   5.5376   0.7964   32.182   8.6319   26.127   12.547   37.624   11.894   4.9732   1.2599   6.1020   0.9746 -1.128795 1.592890 
1 1 1  -17   14   30 o   17.546   0.4784  308.928   16.774  296.421   23.134  322.794   24.359   17.173   0.6736   17.920   0.6797 -0.7468376 0.9568852 
1 1 1  -17   14   31 o   28.116   0.6169  815.392   32.499  744.511   55.543  852.292   40.076   27.120   1.0240   29.113   0.6883 -1.993767 1.233837 
1 1 1  -17   14   32 o   15.798   0.6941  251.509   21.873  228.620   29.894  277.880   32.088   15.025   0.9948   16.570   0.9682 -1.545259 1.388218 
1 1 1  -17   14   33 o   40.793   0.8246  1694.51   67.265  1706.71   94.586  1682.03   95.677   40.949   1.1549   40.638   1.1772 0.3110085 1.649125 
1 1 1  -17   14   34 o   5.7785   1.6365   35.697   19.771   35.697   19.771   0.0000   0.0000   5.7785   1.6365  ?   ?       ?      ? 
1 1 1  -17   14   35 o   17.443   0.6659  306.408   23.230  306.408   23.230   0.0000   0.0000   17.443   0.6659  ?   ?       ?      ? 
1 1 1  -17   14   36 o   12.894   0.7213  167.765   18.600  167.765   18.600   0.0000   0.0000   12.894   0.7213  ?   ?       ?      ? 
1 1 1  -17   14   37 o   11.504   0.7672  133.888   17.652  133.888   17.652   0.0000   0.0000   11.504   0.7672  ?   ?       ?      ? 
1 1 1  -17   14   38 o   7.9513   0.7133   63.591   11.227   52.951   14.870   77.697   17.123   7.1866   1.0346   8.7160   0.9823 -1.529377 1.426610 
1 1 1  -17   14   39 o   9.2037   0.6621   86.405   12.121   84.473   16.237   88.836   18.216   9.0972   0.8924   9.3102   0.9783 -0.2130079 1.324175 
1 1 1  -17   14   40 o   16.526   0.5016  276.689   16.560  263.245   22.811  291.667   24.078   16.103   0.7083   16.949   0.7103 -0.8462639 1.003119 
1 1 1  -17   14   41 o   5.0403   0.9788   26.841   10.289   19.341   13.585   36.933   15.759   4.2916   1.3879   5.7891   1.3805 -1.497468 1.957543 
1 1 1  -17   14   42 o   15.629   0.5200  249.264   16.228  249.590   22.349  248.900   23.603   15.648   0.7141   15.609   0.7561 0.3946114E-01 1.039983 
1 1 1  -17   14   43 f   12.350   0.7813  175.300   16.614  196.064   19.919  127.837   30.116   13.845   0.7194   10.856   1.3871 2.989785 1.562557 
1 1 1  -17   14   44 o   10.106   0.7864  107.201   14.391  104.567   17.015  113.822   26.974   10.027   0.8484   10.185   1.3242 -0.1572294 1.572725 
1 1 1  -17   14   45 o   15.195   0.6311  235.163   17.824  223.921   21.356  260.969   32.356   14.732   0.7248   15.657   1.0332 -0.9254160 1.262130 
1 1 1  -17   14   46 o   5.0911   1.1661   31.628   13.416   30.475   21.676   32.345   17.080   5.0063   1.7535   5.1759   1.5377 -0.1695533 2.332221 
1 1 1  -17   14   47 o   5.8965   1.1247   44.114   13.461   39.773   22.064   46.687   16.989   5.5295   1.7667   6.2635   1.3922 -0.7340126 2.249373 
1 1 1  -17   15    1 o   26.161   1.0222  687.074   53.487  687.074   53.487   0.0000   0.0000   26.161   1.0222  ?   ?       ?      ? 
1 1 1  -17   15    2 o   80.483   1.9109  6564.44  307.598  6564.44  307.598   0.0000   0.0000   80.483   1.9109  ?   ?       ?      ? 
1 1 1  -17   15    3 o   23.342   0.6981  543.773   32.491  587.538   48.285  507.560   43.922   24.195   0.9978   22.490   0.9765 1.705259 1.396125 
1 1 1  -17   15    4 o   34.359   0.7615  1184.51   52.279  1209.09   75.865  1162.27   72.142   34.696   1.0933   34.022   1.0602 0.6740074 1.522953 
1 1 1  -17   15    5 o   21.246   0.5771  453.736   23.585  457.064   29.611  447.961   39.005   21.360   0.6931   21.131   0.9229 0.2284279 1.154229 
1 1 1  -17   15    6 o   51.956   0.8170  2708.12   80.573  2697.12   99.295  2729.33  137.866   51.843   0.9576   52.069   1.3239 -0.2260208 1.633930 
1 1 1  -17   15    7 o   32.520   0.6270  1058.56   38.901  1053.37   48.195  1068.26   65.897   32.421   0.7433   32.620   1.0101 -0.1988029 1.254078 
1 1 1  -17   15    8 o   20.901   0.5637  437.222   22.594  435.419   28.174  440.471   37.821   20.848   0.6757   20.954   0.9025 -0.1058865 1.127409 
1 1 1  -17   15    9 o   27.535   0.5769  752.210   30.535  732.079   37.994  788.927   51.313   27.030   0.7028   28.041   0.9150 -1.010612 1.153738 
1 1 1  -17   15   10 o   31.957   0.6187  1033.47   37.548  1054.00   46.576  995.373   63.460   32.431   0.7181   31.484   1.0078 0.9472923 1.237482 
1 1 1  -17   15   11 o   65.102   0.9543  4252.59  117.766  4212.46  144.734  4331.20  202.579   64.730   1.1180   65.475   1.5470 -0.7458267 1.908685 
1 1 1  -17   15   12 o   5.3711   0.9672   29.191   10.044   26.703   12.408   33.920   17.106   5.0504   1.2380   5.6918   1.4865 -0.6413593 1.934488 
1 1 1  -17   15   13 o   33.007   0.6145  1094.61   38.481  1097.08   47.463  1089.89   65.737   33.081   0.7174   32.934   0.9980 0.1469574 1.229085 
1 1 1  -17   15   14 o   28.174   0.5761  796.678   30.759  797.000   37.879  796.055   52.703   28.198   0.6717   28.150   0.9361 0.4797173E-01 1.152155 
1 1 1  -17   15   15 o   22.980   0.5422  530.221   23.689  531.055   29.283  528.642   40.297   23.018   0.6361   22.943   0.8782 0.7595634E-01 1.084366 
1 1 1  -17   15   16 o   22.378   0.5399  501.091   22.869  498.176   28.084  506.827   39.400   22.294   0.6299   22.462   0.8770 -0.1679783 1.079782 
1 1 1  -17   15   17 o   9.1308   0.6648   88.011   11.202   96.404   13.847   72.117   19.056   9.8031   0.7063   8.4584   1.1264 1.344728 1.329541 
1 1 1  -17   15   18 o   10.184   0.6041   96.670   11.769   79.824   14.311  131.862   20.685   8.9152   0.8026   11.452   0.9031 -2.536642 1.208251 
1 1 1  -17   15   19 o   25.230   0.5635  633.295   27.010  658.159   46.482  620.620   33.188   25.585   0.9084   24.876   0.6671 0.7091045 1.127029 
1 1 1  -17   15   20 o   32.931   0.6152  1083.77   38.400  1109.24   66.142  1070.82   47.163   33.195   0.9963   32.667   0.7219 0.5288277 1.230304 
1 1 1  -17   15   21 o   17.897   0.5501  324.814   18.570  312.281   31.803  331.297   22.875   17.618   0.9026   18.175   0.6293 -0.5565968 1.100281 
1 1 1  -17   15   22 o   26.297   0.5694  693.530   28.362  700.591   48.772  689.923   34.862   26.375   0.9246   26.218   0.6648 0.1570492 1.138788 
1 1 1  -17   15   23 o   6.4536   0.8766   45.631   10.265   35.741   17.757   50.595   12.580   5.8171   1.5123   7.0902   0.8871 -1.273150 1.753258 
1 1 1  -17   15   24 o   19.023   0.5469  365.771   19.675  356.706   33.637  370.486   24.258   18.828   0.8933   19.218   0.6311 -0.3903141 1.093740 
1 1 1  -17   15   25 o   5.3568   0.8043   29.923   8.3378   26.865   11.323   33.545   12.323   5.0531   1.1467   5.6604   1.1282 -0.6073227 1.608598 
1 1 1  -17   15   26 o   11.896   0.5088  140.834   12.008  131.759   15.819  153.172   18.445   11.451   0.6907   12.341   0.7473 -0.8904305 1.017608 
1 1 1  -17   15   27 o   5.5348   0.8702   31.813   9.7986   18.999   13.596   45.661   14.134   4.3518   1.3865   6.7179   1.0520 -2.366047 1.740415 
1 1 1  -17   15   28 o   8.5350   0.6598   72.638   11.006   53.361   14.742   96.912   16.543   7.2638   1.0148   9.8061   0.8435 -2.542268 1.319559 
1 1 1  -17   15   29 o   13.540   0.6398  189.548   15.831  196.781   19.086  173.598   28.341   13.991   0.6821   13.089   1.0826 0.9018316 1.279552 
1 1 1  -17   15   30 f   19.292   0.5783  372.809   20.813  368.821   25.180  381.409   36.979   19.157   0.6572   19.427   0.9517 -0.2708836 1.156585 
1 1 1  -17   15   31 o   13.897   0.7169  195.502   19.881  193.717   27.144  197.567   29.198   13.835   0.9810   13.960   1.0458 -0.1253939 1.433895 
1 1 1  -17   15   32 o   15.484   0.6968  242.118   21.539  231.033   29.390  254.979   31.658   15.105   0.9728   15.864   0.9978 -0.7584047 1.393573 
1 1 1  -17   15   33 o   7.4934   1.0581   60.206   15.348   66.854   20.401   51.538   23.297   8.0833   1.2619   6.9036   1.6988 1.179770 2.116260 
1 1 1  -17   15   34 o   10.238   0.7185   96.592   13.571   82.796   15.916  133.343   25.978   9.0443   0.8799   11.432   1.1362 -2.387617 1.437056 
1 1 1  -17   15   35 o   4.3106   1.0465   18.643   11.366   25.632   12.880  -5.9568   24.165   4.9050   1.2942   3.7161   1.6448 1.188808 2.092936 
1 1 1  -17   15   36 o   3.3454   1.0087   1.1048   10.671   0.0184   12.473   4.0725   20.615   2.8631   1.2249   3.8277   1.6031 -0.9645936 2.017465 
1 1 1  -17   15   37 o   22.161   0.4850  496.390   21.475  497.446   29.757  495.243   31.024   22.191   0.6705   22.132   0.7009 0.5951881E-01 0.9699426 
1 1 1  -17   15   38 o   5.2760   0.9896   30.089   10.583   28.311   14.315   32.232   15.716   5.1117   1.3716   5.4403   1.4268 -0.3286028 1.979148 
1 1 1  -17   15   39 o   14.748   0.5193  219.556   15.259  195.196   20.775  248.094   22.486   13.860   0.7494   15.636   0.7190 -1.775455 1.038597 
1 1 1  -17   15   40 o   11.187   0.5822  127.783   13.008  126.166   17.871  129.605   18.970   11.118   0.8037   11.257   0.8426 -0.1391582 1.164449 
1 1 1  -17   15   41 o   3.8115   0.9837   12.170   9.8939   6.5819   13.147   19.469   15.024   3.2879   1.3167   4.3350   1.4618 -1.047173 1.967425 
1 1 1  -17   15   42 o   14.328   0.5237  210.464   14.958  218.291   20.591  201.718   21.766   14.626   0.7039   14.030   0.7757 0.5962343 1.047467 
1 1 1  -17   15   43 o   9.6655   0.8424  104.649   14.165  110.619   16.747   89.643   26.553   10.347   0.8093   8.9838   1.4778 1.363372 1.684891 
1 1 1  -17   15   44 o   13.723   0.6964  203.009   17.113  208.969   20.367  188.699   31.562   14.246   0.7148   13.200   1.1955 1.045709 1.392877 
1 1 1  -17   15   45 o   4.6861   1.1600   25.160   13.082   26.028   16.031   23.429   22.634   4.7239   1.5056   4.6483   1.7651 0.7563162E-01 2.320004 
1 1 1  -17   15   46 o   4.8242   1.1212   28.820   12.865   19.675   21.224   34.132   16.175   4.3314   1.6922   5.3171   1.4713 -0.9856505 2.242381 
1 1 1  -17   15   47 o   18.442   0.6496  368.258   22.699  357.283   38.289  374.204   28.186   18.007   1.0632   18.876   0.7466 -0.8689003 1.299125 
1 1 1  -17   16    1 o   30.613   0.7545  939.373   46.198  939.373   46.198   0.0000   0.0000   30.613   0.7545  ?   ?       ?      ? 
1 1 1  -17   16    2 f   13.195   0.6395  173.906   16.436  171.253   20.912  178.195   26.585   13.069   0.8000   13.322   0.9978 -0.2525930 1.278948 
1 1 1  -17   16    3 o   12.854   0.6488  167.584   16.103  173.112   20.468  158.606   26.086   13.141   0.7788   12.566   1.0379 0.5747280 1.297634 
1 1 1  -17   16    4 o   51.528   0.8267  2693.22   80.474  2742.85   99.258  2598.03  137.471   52.275   0.9494   50.780   1.3536 1.495575 1.653349 
1 1 1  -17   16    5 o   11.440   0.6325  130.968   14.133  129.749   18.091  132.877   22.639   11.376   0.7951   11.504   0.9839 -0.1282949 1.265052 
1 1 1  -17   16    6 o   33.743   0.6428  1150.18   41.277  1167.91   51.259  1117.49   69.617   34.134   0.7508   33.353   1.0437 0.7816505 1.285679 
1 1 1  -17   16    7 o   9.9160   0.6480   97.926   12.516   95.454   15.889  101.967   20.317   9.7562   0.8143   10.076   1.0082 -0.3196764 1.295978 
1 1 1  -17   16    8 o   7.3440   0.7906   52.581   11.350   46.969   14.331   62.022   18.590   6.8368   1.0481   7.8511   1.1839 -1.014290 1.581165 
1 1 1  -17   16    9 o   19.120   0.5422  357.046   20.108  330.228   25.123  404.846   33.542   18.152   0.6920   20.089   0.8348 -1.936443 1.084371 
1 1 1  -17   16   10 o   25.219   0.5601  633.128   27.104  621.354   33.708  654.664   45.590   24.900   0.6769   25.538   0.8926 -0.6380100 1.120233 
1 1 1  -17   16   11 o   29.187   0.5875  852.265   32.688  846.361   40.444  863.386   55.506   29.057   0.6960   29.317   0.9467 -0.2601814 1.174966 
1 1 1  -17   16   12 o   14.864   0.5530  224.178   15.717  230.626   19.701  212.889   26.069   15.169   0.6494   14.559   0.8953 0.6098537 1.105972 
1 1 1  -17   16   13 o   19.381   0.5415  376.858   20.003  376.855   24.789  376.862   33.869   19.390   0.6392   19.371   0.8742 0.1936150E-01 1.082984 
1 1 1  -17   16   14 o   4.6217   0.8617   17.292   9.0898   2.8720   11.510   41.193   14.818   2.9585   1.2145   6.2850   1.2228 -3.326452 1.723474 
1 1 1  -17   16   15 f   4.8750   0.8400   27.965   9.3543   40.820   11.392   1.3589   16.389   6.3732   0.8938   3.3767   1.4226 2.996413 1.680033 
1 1 1  -17   16   16 o   20.115   0.5219  393.970   20.116  366.524   24.724  447.718   34.599   19.118   0.6466   21.112   0.8194 -1.994062 1.043792 
1 1 1  -17   16   17 o   20.804   0.5361  434.186   21.056  433.559   25.816  435.433   36.391   20.795   0.6207   20.814   0.8742 -0.1847839E-01 1.072172 
1 1 1  -17   16   18 o   36.400   0.6375  1324.81   43.861  1310.20   53.723  1354.03   75.959   36.131   0.7434   36.668   1.0358 -0.5370255 1.274949 
1 1 1  -17   16   19 o   35.536   0.6346  1269.97   42.465  1270.15   51.961  1269.62   73.689   35.573   0.7303   35.499   1.0379 0.7420731E-01 1.269106 
1 1 1  -17   16   20 o   34.719   0.6387  1214.92   41.905  1207.31   72.088  1218.80   51.501   34.601   1.0417   34.837   0.7392 -0.2366486 1.277305 
1 1 1  -17   16   21 o   21.925   0.5559  486.848   23.006  472.011   39.427  494.508   28.328   21.650   0.9105   22.200   0.6380 -0.5491390 1.111831 
1 1 1  -17   16   22 o   21.532   0.5538  466.339   22.704  464.283   38.486  467.436   28.118   21.479   0.8959   21.584   0.6514 -0.1049652 1.107646 
1 1 1  -17   16   23 o   11.537   0.6371  137.029   14.131  121.838   22.680  146.669   18.067   10.991   1.0317   12.083   0.7476 -1.092580 1.274119 
1 1 1  -17   16   24 o   11.144   0.6284  125.689   13.618  122.789   21.851  127.532   17.414   11.028   0.9907   11.260   0.7732 -0.2318487 1.256707 
1 1 1  -17   16   25 o   10.777   0.6544  121.468   12.571  127.310   14.951  107.370   23.225   11.258   0.6640   10.296   1.1279 0.9624033 1.308834 
1 1 1  -17   16   26 o   34.904   0.6423  1231.67   41.918  1236.66   51.005  1221.28   73.578   35.067   0.7272   34.740   1.0590 0.3277206 1.284648 
1 1 1  -17   16   27 o   6.2360   0.9485   44.938   10.592   50.844   12.467   29.617   20.080   7.1005   0.8779   5.3715   1.6817 1.729024 1.897057 
1 1 1  -17   16   28 o   12.086   0.7160  146.920   17.308  146.920   17.308   0.0000   0.0000   12.086   0.7160  ?   ?       ?      ? 
1 1 1  -17   16   29 o   9.9775   0.7099   96.444   13.218   89.513   15.797  112.624   24.138   9.4227   0.8383   10.532   1.1459 -1.109592 1.419763 
1 1 1  -17   16   30 o   12.930   0.7459  171.424   19.062  191.863   26.202  148.448   27.781   13.774   0.9511   12.085   1.1494 1.689082 1.491890 
1 1 1  -17   16   31 o   18.188   0.5803  333.575   20.246  334.398   33.805  333.115   25.281   18.183   0.9296   18.193   0.6948 -0.1066399E-01 1.160557 
1 1 1  -17   16   32 o   16.847   0.5899  286.294   19.219  287.908   31.513  285.339   24.251   16.864   0.9344   16.830   0.7205 0.3362465E-01 1.179865 
1 1 1  -17   16   33 o   9.5639   0.9201   93.647   17.417   92.243   22.965   95.547   26.723   9.4965   1.2091   9.6312   1.3873 -0.1346483 1.840270 
1 1 1  -17   16   34 o   28.507   0.6031  804.772   32.371  771.724   39.242  875.153   57.268   27.664   0.7093   29.350   0.9756 -1.686422 1.206176 
1 1 1  -17   16   35 f   11.645   0.7451  142.320   15.219  147.053   17.873  129.836   29.025   12.066   0.7406   11.223   1.2930 0.8424053 1.490125 
1 1 1  -17   16   36 o   10.543   0.7524  113.825   14.363  113.766   17.041  113.971   26.692   10.592   0.8044   10.493   1.2718 0.9864521E-01 1.504856 
1 1 1  -17   16   37 o   9.6877   0.6529   99.480   12.144  116.768   16.122   76.803   18.464   10.732   0.7511   8.6435   1.0681 2.088320 1.305758 
1 1 1  -17   16   38 o   5.7960   0.9129   37.800   10.570   47.976   13.925   23.968   16.235   6.8306   1.0193   4.7614   1.5149 2.069259 1.825878 
1 1 1  -17   16   39 o   14.120   0.5273  204.392   14.765  219.439   20.141  186.912   21.709   14.705   0.6848   13.535   0.8019 1.170053 1.054557 
1 1 1  -17   16   40 o   9.6296   0.6310   94.192   12.082   82.644   16.171  108.781   18.176   8.9664   0.9018   10.293   0.8829 -1.326399 1.262037 
1 1 1  -17   16   41 o   12.479   0.5507  159.672   13.719  164.442   19.008  154.485   19.820   12.685   0.7492   12.274   0.8074 0.4113264 1.101498 
1 1 1  -17   16   42 o   8.2656   0.6969   71.322   11.438   70.901   15.284   71.857   17.244   8.2589   0.9253   8.2723   1.0422 -0.1340008E-01 1.393744 
1 1 1  -17   16   43 o   19.194   0.4929  378.397   18.913  373.120   26.318  384.033   27.199   19.061   0.6904   19.327   0.7036 -0.2668781 0.9857571 
1 1 1  -17   16   44 o   10.617   0.7649  119.412   14.632  117.537   17.284  124.155   27.486   10.627   0.8132   10.607   1.2956 0.1975727E-01 1.529708 
1 1 1  -17   16   45 o   6.9036   1.0555   53.155   13.485   45.145   16.353   70.175   23.838   6.2226   1.3526   7.5846   1.6207 -1.361977 2.110919 
1 1 1  -17   16   46 o   4.6717   1.1566   24.722   12.562   20.623   15.115   33.875   22.588   4.2173   1.4649   5.1262   1.7903 -0.9088926 2.313269 
1 1 1  -17   17    1 o   15.865   0.5965  249.777   18.550  239.232   23.742  266.299   29.720   15.445   0.7686   16.286   0.9125 -0.8407955 1.193024 
1 1 1  -17   17    2 o   28.613   0.6125  815.861   33.698  801.042   42.031  842.526   56.382   28.265   0.7435   28.960   0.9734 -0.6952667 1.224900 
1 1 1  -17   17    3 o   48.377   0.7919  2368.67   72.556  2399.74   89.593  2309.45  123.676   48.889   0.9163   47.865   1.2919 1.023392 1.583869 
1 1 1  -17   17    4 o   27.234   0.6036  749.913   31.472  764.255   39.399  724.626   52.314   27.611   0.7135   26.857   0.9739 0.7538280 1.207291 
1 1 1  -17   17    5 o   7.6730   0.7729   59.144   11.720   58.735   15.410   59.707   18.052   7.6448   1.0079   7.7012   1.1720 -0.5631447E-01 1.545799 
1 1 1  -17   17    6 o   18.342   0.5658  342.935   19.830  357.192   24.924  318.346   32.732   18.879   0.6601   17.805   0.9192 1.074266 1.131651 
1 1 1  -17   17    7 f   11.769   0.6262  142.943   14.011  153.217   17.675  125.572   22.983   12.362   0.7149   11.176   1.0283 1.186281 1.252369 
1 1 1  -17   17    8 o   26.197   0.5792  691.899   28.985  699.623   36.113  677.916   48.590   26.418   0.6835   25.977   0.9353 0.4410458 1.158407 
1 1 1  -17   17    9 o   26.827   0.5760  718.491   29.652  708.977   36.929  735.757   49.749   26.591   0.6944   27.062   0.9192 -0.4706593 1.151964 
1 1 1  -17   17   10 o   9.3424   0.6673   88.580   11.897   90.705   14.860   84.788   19.856   9.5074   0.7815   9.1775   1.0818 0.3298588 1.334562 
1 1 1  -17   17   11 o   19.499   0.5479  385.513   20.321  394.800   25.280  368.554   34.162   19.846   0.6369   19.153   0.8918 0.6928940 1.095884 
1 1 1  -17   17   12 o   18.771   0.5403  353.520   19.323  353.333   23.931  353.870   32.754   18.774   0.6374   18.768   0.8726 0.6032944E-02 1.080589 
1 1 1  -17   17   13 o   21.882   0.5524  488.618   22.768  505.546   28.123  456.419   38.787   22.456   0.6262   21.308   0.9102 1.148527 1.104753 
1 1 1  -17   17   14 o   26.638   0.5637  711.683   28.494  709.714   35.109  715.482   48.771   26.602   0.6599   26.674   0.9142 -0.7238007E-01 1.127496 
1 1 1  -17   17   15 o   24.763   0.5534  616.822   25.910  619.105   31.856  612.361   44.538   24.848   0.6410   24.679   0.9024 0.1690178 1.106872 
1 1 1  -17   17   16 o   10.889   0.5985  118.746   12.335  117.932   15.141  120.353   21.268   10.842   0.6983   10.937   0.9723 -0.9434032E-01 1.197080 
1 1 1  -17   17   17 o   16.184   0.5343  261.206   16.320  257.757   19.948  268.190   28.384   16.034   0.6221   16.335   0.8688 -0.3009281 1.068545 
1 1 1  -17   17   18 o   24.838   0.5469  612.548   25.726  598.015   31.478  641.779   44.643   24.416   0.6446   25.260   0.8837 -0.8431873 1.093813 
1 1 1  -17   17   19 o   9.3202   0.6462   86.499   11.287   84.755   13.680   90.219   19.976   9.1853   0.7446   9.4551   1.0564 -0.2697239 1.292452 
1 1 1  -17   17   20 o   12.982   0.5521  166.869   13.236  162.967   15.828  175.944   24.139   12.745   0.6209   13.218   0.9131 -0.4730721 1.104198 
1 1 1  -17   17   21 o   17.193   0.6288  297.406   21.620  299.302   30.569  295.508   30.582   17.248   0.8861   17.138   0.8922 0.1103802 1.257510 
1 1 1  -17   17   22 o   29.747   0.6859  892.359   40.796  866.907   57.779  917.661   57.609   29.320   0.9853   30.174   0.9546 -0.8537865 1.371889 
1 1 1  -17   17   23 o   8.9413   0.7958   81.416   14.147   88.014   19.569   74.191   20.477   9.3303   1.0487   8.5522   1.1972 0.7780876 1.591504 
1 1 1  -17   17   24 o   19.196   0.6344  371.321   24.338  350.661   34.003  393.022   34.849   18.647   0.9118   19.746   0.8824 -1.099459 1.268868 
1 1 1  -17   17   25 o   13.013   0.6777  170.625   17.618  162.195   24.248  180.051   25.641   12.673   0.9566   13.352   0.9602 -0.6789093 1.355380 
1 1 1  -17   17   26 o   14.733   0.5910  224.267   15.710  232.196   18.756  205.628   28.758   15.206   0.6167   14.260   1.0083 0.9460945 1.181997 
1 1 1  -17   17   27 o   19.922   0.4637  397.947   18.425  387.704   25.010  410.103   27.245   19.645   0.6366   20.199   0.6744 -0.5538712 0.9273841 
1 1 1  -17   17   28 o   13.965   0.5033  195.024   14.012  176.620   19.048  216.726   20.685   13.250   0.7188   14.679   0.7046 -1.429175 1.006521 
1 1 1  -17   17   29 o   20.646   0.4726  428.490   19.502  425.220   27.015  432.047   28.181   20.566   0.6568   20.726   0.6798 -0.1605110 0.9452794 
1 1 1  -17   17   30 f   14.598   0.6220  222.359   17.289  189.334   27.946  242.835   22.005   13.665   1.0225   15.532   0.7084 -1.866150 1.243922 
1 1 1  -17   17   31 f   6.4107   0.9856   44.768   12.398   33.239   19.123   53.128   16.284   5.5967   1.6173   7.2248   1.1270 -1.628100 1.971252 
1 1 1  -17   17   32 o   12.305   0.6424  150.218   15.408  167.144   25.274  140.206   19.439   12.832   0.9848   11.779   0.8252 1.053339 1.284807 
1 1 1  -17   17   33 o   3.1219   0.9880  -6.6009   10.582  -9.0844   12.027   1.9093   22.265   2.3701   1.0927   3.8737   1.6463 -1.503606 1.975937 
1 1 1  -17   17   34 o   11.162   0.7545  130.159   14.718  133.627   17.218  120.753   28.359   11.502   0.7485   10.822   1.3103 0.6796856 1.508990 
1 1 1  -17   17   35 o   26.108   0.5894  670.505   29.014  631.507   35.108  754.532   51.533   25.001   0.7021   27.215   0.9468 -2.213728 1.178708 
1 1 1  -17   17   36 o   3.9115   0.9008   12.264   10.117   27.846   13.067 -11.0566   15.985   5.0807   1.2850   2.7423   1.2627 2.338424 1.801556 
1 1 1  -17   17   37 f   13.942   0.5318  194.678   14.688  161.324   19.659  236.825   22.099   12.601   0.7801   15.284   0.7229 -2.683524 1.063542 
1 1 1  -17   17   38 o   12.512   0.5512  158.985   13.759  152.805   18.687  166.302   20.335   12.253   0.7626   12.772   0.7960 -0.5196304 1.102348 
1 1 1  -17   17   39 o   4.3738   0.9634   20.463   9.7609   27.070   12.964   11.815   14.832   4.9747   1.2916   3.7729   1.4298 1.201769 1.926784 
1 1 1  -17   17   40 o   7.5046   0.7572   58.910   11.309   60.772   15.418   56.741   16.638   7.6511   1.0075   7.3580   1.1306 0.2930779 1.514396 
1 1 1  -17   17   41 o   6.5307   0.8551   47.210   10.669   53.442   14.180   39.081   16.196   7.1598   0.9903   5.9015   1.3943 1.258268 1.710201 
1 1 1  -17   17   42 o   5.5623   0.9004   36.453   10.320   48.868   13.684   20.076   15.716   6.8062   1.0053   4.3183   1.4942 2.487929 1.800849 
1 1 1  -17   17   43 o   5.3926   0.9355   34.018   10.152   40.587   13.607   25.772   15.246   6.0492   1.1670   4.7361   1.4625 1.313107 1.871060 
1 1 1  -17   17   44 o   5.9008   1.0081   47.117   12.118   56.966   14.182   20.471   23.327   7.3140   0.9695   4.4875   1.7678 2.826562 2.016203 
1 1 1  -17   17   45 o   10.695   0.7830  118.134   16.058  101.215   19.614  152.530   27.966   9.6779   1.0133   11.712   1.1939 -2.034240 1.565968 
1 1 1  -17   17   46 o   4.5100   1.1282   25.308   12.793   28.688   15.643   18.480   22.231   4.8117   1.4807   4.2084   1.7027 0.6033506 2.256488 
1 1 1  -17   18    1 o   23.466   0.6858  551.866   32.131  594.494   46.940  514.281   44.075   24.317   0.9652   22.616   0.9744 1.701073 1.371514 
1 1 1  -17   18    2 o   5.1582   1.0998   27.084   12.529   19.853   18.077   33.771   17.382   4.6418   1.6027   5.6746   1.5064 -1.032766 2.199518 
1 1 1  -17   18    3 o   19.593   0.6639  385.543   25.989  392.064   37.751  379.669   35.832   19.749   0.9558   19.438   0.9217 0.3111248 1.327798 
1 1 1  -17   18    4 o   29.718   0.6220  895.907   35.264  917.620   44.027  857.045   58.900   30.246   0.7278   29.190   1.0089 1.056234 1.244037 
1 1 1  -17   18    5 o   18.920   0.5657  357.057   20.782  350.145   26.274  368.608   33.964   18.685   0.7031   19.156   0.8865 -0.4701614 1.131476 
1 1 1  -17   18    6 o   25.240   0.5875  650.511   28.330  679.313   35.639  601.064   46.695   26.028   0.6846   24.451   0.9549 1.576572 1.174931 
1 1 1  -17   18    7 o   8.6722   0.7220   78.346   11.912   86.112   15.177   65.891   19.222   9.2611   0.8194   8.0833   1.1890 1.177785 1.443985 
1 1 1  -17   18    8 o   39.154   0.6890  1561.06   51.081  1604.11   63.308  1480.76   86.468   39.975   0.7918   38.333   1.1279 1.642532 1.378081 
1 1 1  -17   18    9 o   30.913   0.6062  960.177   35.809  960.569   44.511  959.459   60.292   30.943   0.7192   30.883   0.9761 0.5966759E-01 1.212475 
1 1 1  -17   18   10 o   14.839   0.4776  221.125   14.146  237.849   20.026  204.471   19.985   15.401   0.6501   14.277   0.6999 1.124542 0.9552715 
1 1 1  -17   18   11 o   16.954   0.5329  283.586   17.406  271.012   21.641  306.621   29.291   16.439   0.6582   17.470   0.8383 -1.031033 1.065863 
1 1 1  -17   18   12 o   10.709   0.5962  114.119   12.242  111.419   15.194  119.116   20.669   10.537   0.7210   10.881   0.9498 -0.3439035 1.192419 
1 1 1  -17   18   13 o   21.995   0.5361  480.271   22.559  467.797   27.906  503.801   38.325   21.599   0.6460   22.391   0.8558 -0.7924614 1.072256 
1 1 1  -17   18   14 o   17.509   0.5327  307.156   17.743  305.908   21.918  309.530   30.223   17.468   0.6274   17.551   0.8610 -0.8310890E-01 1.065340 
1 1 1  -17   18   15 o   15.724   0.5309  244.318   15.961  235.461   19.688  261.303   27.263   15.323   0.6424   16.125   0.8454 -0.8023539 1.061770 
1 1 1  -17   18   16 o   6.3455   0.8585   44.470   9.8306   49.866   12.025   33.598   17.069   7.0424   0.8538   5.6486   1.4896 1.393800 1.716907 
1 1 1  -17   18   17 o   23.030   0.5344  523.451   23.386  503.862   28.634  562.695   40.528   22.410   0.6389   23.651   0.8568 -1.241024 1.068767 
1 1 1  -17   18   18 o   21.938   0.5361  479.883   22.193  472.557   27.107  494.778   38.650   21.703   0.6245   22.173   0.8716 -0.4700317 1.072213 
1 1 1  -17   18   19 o   14.227   0.5538  205.468   14.611  209.089   17.710  197.750   25.856   14.439   0.6133   14.016   0.9224 0.4229898 1.107678 
1 1 1  -17   18   20 o   19.431   0.5213  368.645   19.060  349.570   23.032  410.082   33.947   18.668   0.6169   20.193   0.8406 -1.525061 1.042629 
1 1 1  -17   18   21 o   11.016   0.5774  114.644   11.914  102.389   14.212  143.623   21.855   10.095   0.7039   11.937   0.9154 -1.841942 1.154749 
1 1 1  -17   18   22 o   21.744   0.6361  476.721   27.661  485.391   39.092  468.028   39.145   21.944   0.8907   21.544   0.9085 0.3995075 1.272299 
1 1 1  -17   18   23 o   20.187   0.5627  417.195   21.539  387.420   36.135  433.603   26.825   19.597   0.9220   20.778   0.6455 -1.181591 1.125493 
1 1 1  -17   18   24 o   15.483   0.5603  239.190   16.809  250.014   27.686  232.871   21.153   15.746   0.8792   15.220   0.6949 0.5256214 1.120625 
1 1 1  -17   18   25 o   3.3388   0.9701   3.7205   10.477  -0.0001   15.432   6.9022   14.270   3.1962   1.3648   3.4814   1.3791 -0.2851851 1.940227 
1 1 1  -17   18   26 o   18.559   0.5666  350.138   20.164  335.308   33.290  358.732   25.343   18.225   0.9133   18.892   0.6707 -0.6668243 1.133125 
1 1 1  -17   18   27 o   3.9157   0.9646   14.027   9.1209   13.893   11.692   14.234   14.579   3.8169   1.2896   4.0145   1.4349 -0.1975870 1.929223 
1 1 1  -17   18   28 o   17.996   0.4730  325.137   16.990  317.662   23.183  333.811   24.973   17.776   0.6521   18.217   0.6854 -0.4411430 0.9460620 
1 1 1  -17   18   29 o   18.235   0.5907  338.069   20.524  327.276   34.459  344.003   25.550   17.982   0.9582   18.489   0.6910 -0.5072708 1.181317 
1 1 1  -17   18   30 o   17.881   0.5878  328.104   20.112  303.704   33.029  342.481   25.354   17.317   0.9537   18.445   0.6873 -1.128384 1.175524 
1 1 1  -17   18   31 o   16.441   0.5983  274.441   19.034  268.778   30.947  277.887   24.140   16.281   0.9504   16.602   0.7270 -0.3213367 1.196620 
1 1 1  -17   18   32 o   20.550   0.6831  428.065   28.046  413.343   38.604  444.520   40.813   20.180   0.9565   20.921   0.9754 -0.7410030 1.366147 
1 1 1  -17   18   33 o   16.195   0.7062  269.813   22.570  289.566   30.314  245.245   33.807   16.895   0.8972   15.495   1.0909 1.399460 1.412413 
1 1 1  -17   18   34 o   26.443   0.5947  692.669   29.576  662.173   35.795  758.281   52.506   25.605   0.6990   27.280   0.9624 -1.674744 1.189413 
1 1 1  -17   18   35 o   6.4346   1.0544   47.160   12.218   50.623   14.129   36.891   24.328   7.0312   1.0047   5.8379   1.8541 1.193317 2.108810 
1 1 1  -17   18   36 o   17.017   0.4959  294.609   16.792  311.530   23.077  275.566   24.481   17.552   0.6574   16.483   0.7426 1.069357 0.9917942 
1 1 1  -17   18   37 o   9.7448   0.6273   95.405   12.108   80.842   15.977  115.055   18.558   8.8842   0.8992   10.605   0.8749 -1.721193 1.254579 
1 1 1  -17   18   38 o   6.1574   0.9060   41.258   10.657   41.497   13.904   40.918   16.593   6.2177   1.1607   6.0971   1.3914 0.1205683 1.812016 
1 1 1  -17   18   39 o   3.2785   0.9512   4.6619   9.9410   1.7899   13.209   8.4130   15.096   2.9995   1.2711   3.5575   1.4155 -0.5579281 1.902485 
1 1 1  -17   18   40 o   15.078   0.5157  232.087   15.534  217.357   21.574  247.946   22.386   14.577   0.7400   15.579   0.7184 -1.002016 1.031393 
1 1 1  -17   18   41 o   4.8207   0.9813   26.442   9.9712   28.245   13.174   24.024   15.257   5.0092   1.3027   4.6322   1.4680 0.3769875 1.962681 
1 1 1  -17   18   42 o   6.1383   0.8825   41.250   10.643   32.438   14.364   51.977   15.849   5.3241   1.3477   6.9525   1.1398 -1.628428 1.765061 
1 1 1  -17   18   43 o   4.3150   0.9486   18.477   9.8004   6.9128   12.914   34.185   15.050   3.2101   1.2981   5.4199   1.3837 -2.209778 1.897268 
1 1 1  -17   18   44 o   6.5726   0.9157   49.916   11.665   45.156   17.599   53.646   15.578   6.1430   1.4549   7.0021   1.1124 -0.8591776 1.831415 
1 1 1  -17   18   45 o   4.1617   1.1342   19.082   13.279   21.777   16.485   14.102   22.410   4.2966   1.5269   4.0268   1.6776 0.2697439 2.268448 
1 1 1  -17   19    1 o   27.350   0.7100  753.691   38.751  741.654   56.476  764.399   53.268   27.137   1.0406   27.563   0.9663 -0.4264107 1.420044 
1 1 1  -17   19    2 o   27.175   0.6998  740.887   37.945  815.746   55.238  673.997   52.215   28.474   0.9700   25.875   1.0090 2.598343 1.399598 
1 1 1  -17   19    3 o   41.175   0.8330  1713.53   68.476  1646.87   98.506  1775.86   95.255   40.386   1.2196   41.965   1.1349 -1.578899 1.665968 
1 1 1  -17   19    4 o   20.884   0.6600  438.090   27.530  448.632   40.170  428.754   37.803   21.118   0.9511   20.650   0.9154 0.4686775 1.319997 
1 1 1  -17   19    5 o   15.841   0.6574  251.648   20.786  263.624   30.585  241.369   28.336   16.189   0.9446   15.493   0.9144 0.6955299 1.314748 
1 1 1  -17   19    6 o   8.7397   0.7921   77.594   13.536   98.762   19.510   57.946   18.797   9.9059   0.9848   7.5734   1.2410 2.332539 1.584223 
1 1 1  -17   19    7 o   39.351   0.7922  1560.35   62.318  1598.94   89.910  1524.68   86.453   39.816   1.1291   38.886   1.1116 0.9304886 1.584446 
1 1 1  -17   19    8 o   32.306   0.6265  1028.11   38.580  1117.96   66.562  982.646   47.344   33.324   0.9987   31.287   0.7566 2.037281 1.252944 
1 1 1  -17   19    9 o   10.887   0.5517  119.060   12.003  117.845   17.278  120.193   16.687   10.833   0.7975   10.942   0.7625 -0.1093493 1.103367 
1 1 1  -17   19   10 o   23.608   0.4752  559.053   22.436  566.602   31.633  551.412   31.826   23.769   0.6654   23.447   0.6787 0.3221264 0.9504929 
1 1 1  -17   19   11 o   16.620   0.4806  277.261   15.961  270.991   22.866  283.218   22.291   16.436   0.6956   16.805   0.6632 -0.3691158 0.9611273 
1 1 1  -17   19   12 o   14.359   0.5409  204.516   14.883  198.608   18.435  215.576   25.222   14.072   0.6550   14.646   0.8611 -0.5733881 1.081879 
1 1 1  -17   19   13 o   18.910   0.5498  370.344   19.443  393.904   24.057  325.973   33.014   19.821   0.6069   18.000   0.9171 1.820471 1.099674 
1 1 1  -17   19   14 o   41.955   0.7003  1777.52   55.521  1785.81   68.261  1761.32   95.435   42.152   0.8097   41.758   1.1427 0.3943405 1.400506 
1 1 1  -17   19   15 o   12.573   0.5678  161.208   13.374  165.728   16.405  152.251   23.094   12.852   0.6382   12.294   0.9392 0.5576658 1.135556 
1 1 1  -17   19   16 o   17.857   0.5396  321.221   18.035  322.673   21.962  318.214   31.605   17.935   0.6123   17.780   0.8888 0.1552582 1.079266 
1 1 1  -17   19   17 o   11.053   0.5827  119.493   12.216  112.889   14.873  133.180   21.413   10.604   0.7013   11.501   0.9309 -0.8967447 1.165492 
1 1 1  -17   19   18 o   22.888   0.5300  513.426   23.043  487.443   28.127  566.457   40.182   22.043   0.6380   23.733   0.8465 -1.690636 1.060040 
1 1 1  -17   19   19 o   13.722   0.5620  193.441   14.177  200.247   17.149  178.750   25.195   14.127   0.6070   13.316   0.9461 0.8114996 1.124026 
1 1 1  -17   19   20 o   3.6337   0.7990   12.358   8.3036   23.426   9.6795 -18.4849   16.158   4.7228   1.0518   2.5447   1.2031 2.178154 1.598011 
1 1 1  -17   19   21 o   35.991   0.6281  1282.98   42.777  1237.65   52.172  1375.97   74.720   35.081   0.7436   36.901   1.0124 -1.820004 1.256165 
1 1 1  -17   19   22 f   21.091   0.5564  448.277   22.340  446.015   37.862  449.485   27.670   21.028   0.9003   21.153   0.6541 -0.1244526 1.112769 
1 1 1  -17   19   23 f   15.658   0.5706  250.551   17.040  234.394   28.286  259.755   21.349   15.238   0.9281   16.078   0.6639 -0.8399601 1.141147 
1 1 1  -17   19   24 o   25.197   0.5778  644.548   27.666  623.510   46.725  655.905   34.330   24.848   0.9402   25.546   0.6719 -0.6985016 1.155646 
1 1 1  -17   19   25 o   4.4100   1.0406   18.632   10.715   21.776   16.234   16.205   14.263   4.6712   1.5178   4.1487   1.4241 0.5225816 2.081259 
1 1 1  -17   19   26 o   26.782   0.6890  723.221   36.847  689.136   50.381  762.422   54.030   26.108   0.9649   27.455   0.9840 -1.347187 1.378097 
1 1 1  -17   19   27 o   5.9452   0.8294   34.484   9.5633   22.255   12.210   53.893   15.382   4.6011   1.2801   7.2893   1.0551 -2.688242 1.658900 
1 1 1  -17   19   28 o   24.168   0.4760  585.616   22.966  543.864   31.488  633.073   33.570   23.250   0.6771   25.086   0.6691 -1.836258 0.9519485 
1 1 1  -17   19   29 o   6.6523   0.9654   46.390   12.326   52.047   18.883   42.190   16.270   7.0015   1.3975   6.3031   1.3323 0.6984224 1.930804 
1 1 1  -17   19   30 o   10.511   0.6899  113.264   14.163  106.379   22.189  117.998   18.398   10.221   1.0855   10.802   0.8516 -0.5811882 1.379705 
1 1 1  -17   19   31 f   17.806   0.6008  327.927   20.381  295.758   33.522  346.792   25.670   17.062   0.9823   18.549   0.6920 -1.486904 1.201578 
1 1 1  -17   19   32 o   9.0325   0.8262   84.726   13.024   86.001   15.180   81.170   25.352   9.2176   0.8234   8.8475   1.4327 0.3701601 1.652486 
1 1 1  -17   19   33 o   2.8325   0.9214  -7.6849   10.206  -6.2867   11.639 -12.3388   21.234   2.4370   1.1050   3.2280   1.4747 -0.7909653 1.842741 
1 1 1  -17   19   34 o   10.765   0.7466  120.097   14.232  121.526   16.709  116.320   27.161   10.949   0.7630   10.581   1.2834 0.3674955 1.493131 
1 1 1  -17   19   35 o   3.9908   0.9974   15.025   9.8163   15.412   12.652   14.441   15.559   3.9519   1.3414   4.0298   1.4765 -0.7789874E-01 1.994884 
1 1 1  -17   19   36 o   6.3242   0.8856   45.501   10.660   56.804   13.959   29.686   16.513   7.4410   0.9380   5.2074   1.5024 2.233598 1.771135 
1 1 1  -17   19   37 f   18.706   0.4944  356.057   18.452  366.159   25.452  344.865   26.790   18.998   0.6699   18.414   0.7274 0.5842667 0.9888895 
1 1 1  -17   19   38 o   3.4865   0.9648   8.8265   9.6996   10.027   12.605   7.0838   15.188   3.4870   1.3189   3.4860   1.4085 0.1060247E-02 1.929572 
1 1 1  -17   19   39 o   13.221   0.5321  178.849   14.025  179.075   19.106  178.585   20.652   13.242   0.7214   13.200   0.7823 0.4214764E-01 1.064122 
1 1 1  -17   19   40 o   4.9502   0.9819   26.780   10.131   20.972   13.320   34.752   15.605   4.3671   1.3701   5.5334   1.4070 -1.166362 1.963822 
1 1 1  -17   19   41 o   6.0534   0.8701   40.854   10.591   19.323   14.469   65.706   15.545   4.2168   1.4345   7.8899   0.9851 -3.673156 1.740207 
1 1 1  -17   19   42 o   3.9508   0.9554   14.403   9.7073   4.5025   12.961   27.051   14.650   3.0699   1.2772   4.8316   1.4212 -1.761669 1.910762 
1 1 1  -17   19   43 o   4.5355   0.8527   18.592   9.8377  -2.5016   13.048   46.381   14.976   2.6786   1.1957   6.3923   1.2158 -3.713652 1.705303 
1 1 1  -17   19   44 o   4.2421   1.0477   20.928   10.944   19.662   16.230   21.983   14.820   4.1649   1.5108   4.3193   1.4519 -0.1544170 2.095319 
1 1 1  -17   20    1 o   21.649   0.5809  469.569   24.414  465.806   30.941  475.776   39.740   21.546   0.7180   21.753   0.9135 -0.2066364 1.161873 
1 1 1  -17   20    2 o   12.646   0.6171  162.589   15.158  169.170   19.482  152.494   24.128   12.983   0.7503   12.310   0.9800 0.6724768 1.234247 
1 1 1  -17   20    3 o   15.736   0.5890  253.345   17.846  267.681   22.759  230.459   28.756   16.335   0.6966   15.136   0.9499 1.198850 1.177989 
1 1 1  -17   20    4 o   22.593   0.5682  509.463   24.882  500.121   31.386  525.269   40.823   22.327   0.7029   22.859   0.8929 -0.5317745 1.136372 
1 1 1  -17   20    5 o   34.730   0.6439  1207.77   42.944  1195.14   53.566  1230.48   71.844   34.502   0.7763   34.957   1.0276 -0.4545326 1.287849 
1 1 1  -17   20    6 o   24.530   0.9598  605.411   47.090  605.411   47.090   0.0000   0.0000   24.530   0.9598  ?   ?       ?      ? 
1 1 1  -17   20    7 o   17.837   0.7091  322.102   25.106  338.426   34.049  302.653   37.166   18.343   0.9281   17.330   1.0723 1.013229 1.418143 
1 1 1  -17   20    8 o   26.914   0.9791  729.124   52.704  729.124   52.704   0.0000   0.0000   26.914   0.9791  ?   ?       ?      ? 
1 1 1  -17   20    9 o   24.475   0.9428  602.821   46.153  602.821   46.153   0.0000   0.0000   24.475   0.9428  ?   ?       ?      ? 
1 1 1  -17   20   10 o   20.317   0.6286  415.172   25.514  416.093   36.958  414.334   35.267   20.336   0.9087   20.298   0.8687 0.3769302E-01 1.257137 
1 1 1  -17   20   11 o   22.842   0.6317  524.733   28.850  535.893   41.448  514.243   40.183   23.077   0.8980   22.607   0.8887 0.4694824 1.263449 
1 1 1  -17   20   12 o   29.516   0.6755  877.587   39.840  928.340   56.841  828.576   55.857   30.359   0.9361   28.673   0.9740 1.686121 1.350956 
1 1 1  -17   20   13 o   12.377   0.6425  154.251   15.898  149.268   22.394  159.315   22.573   12.174   0.9198   12.579   0.8972 -0.4052229 1.284903 
1 1 1  -17   20   14 o   17.239   0.5455  303.522   17.853  315.133   22.256  282.564   29.901   17.723   0.6279   16.755   0.8923 0.9683533 1.091062 
1 1 1  -17   20   15 o   14.717   0.5443  217.002   15.267  215.651   18.887  219.549   25.930   14.662   0.6441   14.773   0.8776 -0.1116409 1.088612 
1 1 1  -17   20   16 o   31.040   0.6171  992.777   35.706  1038.65   43.833  902.295   61.559   32.168   0.6813   29.912   1.0290 2.256798 1.234122 
1 1 1  -17   20   17 o   2.3346   0.7457  -8.5325   8.0714   1.3483   9.4704 -34.7628   15.430   2.6081   1.0889   2.0612   1.0190 0.5469563 1.491342 
1 1 1  -17   20   18 o   2.3655   0.7816 -15.0924   7.9460 -20.1238   9.3048  -1.5395   15.271   1.6255   0.8013   3.1056   1.3422 -1.480094 1.563213 
1 1 1  -17   20   19 o   12.527   0.5645  157.273   13.070  156.211   15.703  159.668   23.583   12.473   0.6295   12.580   0.9373 -0.1065207 1.129070 
1 1 1  -17   20   20 f   32.669   0.6051  1065.55   37.262  1046.26   45.438  1105.16   65.112   32.262   0.7042   33.076   0.9843 -0.8138618 1.210256 
1 1 1  -17   20   21 o   10.704   0.6160  115.836   12.007  116.285   14.304  114.766   22.095   10.758   0.6648   10.651   1.0372 0.1069946 1.232016 
1 1 1  -17   20   22 o   7.6816   0.8659   71.714   10.571   83.441   12.467   41.700   19.944   9.1110   0.6842   6.2522   1.5910 2.858818 1.731890 
1 1 1  -17   20   23 o   6.0038   0.9484   39.306   10.978   30.431   18.276   44.316   13.731   5.3907   1.5879   6.6168   1.0376 -1.226098 1.896818 
1 1 1  -17   20   24 o   17.308   0.5602  300.805   18.647  305.177   31.048  298.339   23.322   17.389   0.8927   17.227   0.6769 0.1623306 1.120360 
1 1 1  -17   20   25 o   25.636   0.5811  662.967   28.338  661.328   48.137  663.836   35.057   25.580   0.9409   25.693   0.6822 -0.1131344 1.162236 
1 1 1  -17   20   26 o   11.710   0.6474  140.171   14.794  130.936   23.201  146.498   19.204   11.366   1.0207   12.054   0.7966 -0.6881695 1.294760 
1 1 1  -17   20   27 o   16.777   0.5960  289.720   19.088  264.347   31.383  304.618   24.048   16.157   0.9712   17.398   0.6911 -1.240717 1.191996 
1 1 1  -17   20   28 o   34.695   0.6645  1240.64   43.494  1152.50   73.653  1287.83   53.895   33.653   1.0943   35.737   0.7540 -2.084026 1.328939 
1 1 1  -17   20   29 o   14.409   0.6195  213.914   17.197  194.785   27.656  225.973   21.959   13.849   0.9985   14.969   0.7335 -1.120670 1.238938 
1 1 1  -17   20   30 o   18.408   0.5805  340.137   20.669  352.654   34.119  332.881   25.978   18.649   0.9148   18.168   0.7150 0.4815941 1.161005 
1 1 1  -17   20   31 o   17.735   0.6991  318.272   24.725  291.604   33.564  349.914   36.561   16.926   0.9915   18.543   0.9858 -1.617109 1.398178 
1 1 1  -17   20   32 o   6.2106   1.0810   36.838   11.842   31.583   13.542   53.912   24.411   5.4267   1.2702   6.9945   1.7495 -1.567855 2.161980 
1 1 1  -17   20   33 o   11.141   0.7052  123.697   14.226  119.344   16.737  135.025   27.000   10.848   0.7714   11.433   1.1808 -0.5846081 1.410439 
1 1 1  -17   20   34 o   11.102   0.7068  123.203   14.314  118.743   16.928  134.394   26.815   10.812   0.7828   11.392   1.1770 -0.5796289 1.413530 
1 1 1  -17   20   35 o   14.252   0.5167  206.818   14.643  211.744   19.825  200.904   21.720   14.452   0.6859   14.052   0.7729 0.4005470 1.033337 
1 1 1  -17   20   36 o   9.3008   0.6436   90.556   11.689   99.913   15.518   78.286   17.770   9.8983   0.7839   8.7033   1.0209 1.195072 1.287121 
1 1 1  -17   20   37 o   16.410   0.5005  273.206   16.398  260.221   22.382  288.252   24.092   15.993   0.6997   16.826   0.7159 -0.8326483 1.001075 
1 1 1  -17   20   38 o   5.0542   0.9878   27.598   10.187   23.563   13.124   33.715   16.158   4.6281   1.3405   5.4803   1.4513 -0.8522282 1.975654 
1 1 1  -17   20   39 o   17.978   0.5012  330.332   18.001  321.297   24.760  340.461   26.217   17.723   0.6985   18.232   0.7190 -0.5087757 1.002430 
1 1 1  -17   20   40 o   11.155   0.5795  128.569   12.869  123.244   17.255  135.244   19.320   10.910   0.7908   11.400   0.8474 -0.4898949 1.159061 
1 1 1  -17   20   41 o   6.9749   0.8049   53.180   10.826   53.845   14.325   52.293   16.533   7.1211   1.0058   6.8287   1.2569 0.2923403 1.609792 
1 1 1  -17   20   42 f   6.5210   0.8458   47.153   10.702   37.364   14.554   58.677   15.791   5.6799   1.3082   7.3621   1.0725 -1.682182 1.691592 
1 1 1  -17   20   43 o   6.9817   0.8960   57.354   11.889   42.947   17.563   69.540   16.153   5.9452   1.4822   8.0182   1.0072 -2.073050 1.792082 
1 1 1  -17   20   44 o   8.9819   0.7086   87.990   12.713   94.148   18.342   82.295   17.638   9.2956   0.9866   8.6682   1.0174 0.6274004 1.417196 
1 1 1  -17   21    1 o   11.911   0.6301  141.315   14.733  135.656   18.925  150.021   23.472   11.617   0.8145   12.204   0.9617 -0.5872202 1.260260 
1 1 1  -17   21    2 o   25.420   0.5964  654.844   29.166  669.158   36.773  630.567   47.889   25.817   0.7122   25.022   0.9569 0.7950783 1.192869 
1 1 1  -17   21    3 f   28.354   0.6133  820.017   33.193  849.119   41.603  769.042   55.060   29.082   0.7153   27.625   0.9966 1.456665 1.226673 
1 1 1  -17   21    4 o   27.735   0.6031  783.212   32.036  808.991   40.292  738.905   52.822   28.387   0.7097   27.083   0.9752 1.304544 1.206106 
1 1 1  -17   21    5 o   18.054   0.5499  322.459   19.403  305.101   24.647  350.752   31.467   17.433   0.7069   18.676   0.8424 -1.243347 1.099743 
1 1 1  -17   21    6 o   5.2288   0.9403   29.534   9.9022   34.229   12.877   22.741   15.489   5.7182   1.1655   4.7395   1.4759 0.9787288 1.880608 
1 1 1  -17   21    7 f   17.969   0.5561  325.347   19.486  328.338   24.996  320.713   31.112   18.085   0.6911   17.853   0.8713 0.2317314 1.112129 
1 1 1  -17   21    8 o   23.577   0.5649  559.081   25.636  559.780   32.172  557.864   42.434   23.614   0.6812   23.539   0.9013 0.7452583E-01 1.129795 
1 1 1  -17   21    9 o   20.057   0.6702  403.817   26.884  403.817   26.884   0.0000   0.0000   20.057   0.6702  ?   ?       ?      ? 
1 1 1  -17   21   10 o   3.6577   1.3064   11.624   12.082   11.624   12.082   0.0000   0.0000   3.6577   1.3064  ?   ?       ?      ? 
1 1 1  -17   21   11 o   28.943   0.6028  850.628   33.178  815.979   55.832  869.542   41.251   28.455   0.9810   29.430   0.7008 -0.9744549 1.205665 
1 1 1  -17   21   12 o   4.4294   0.9193   20.622   9.4251   6.9928   15.073   29.371   12.077   3.5691   1.4163   5.2897   1.1724 -1.720548 1.838557 
1 1 1  -17   21   13 o   25.670   0.5634  657.847   27.873  678.614   46.384  646.110   34.871   25.968   0.8931   25.371   0.6872 0.5970707 1.126888 
1 1 1  -17   21   14 o   7.0384   0.7742   49.429   10.471   64.564   16.214   38.601   13.714   7.9995   1.0134   6.0773   1.1708 1.922257 1.548460 
1 1 1  -17   21   15 o   20.101   0.5499  413.658   21.208  379.141   34.539  434.549   26.870   19.397   0.8903   20.804   0.6458 -1.406580 1.099851 
1 1 1  -17   21   16 o   30.901   0.6858  965.697   42.304  1016.27   59.209  912.958   60.464   31.740   0.9327   30.062   1.0056 1.677788 1.371600 
1 1 1  -17   21   17 f   14.802   0.6201  220.556   18.309  217.449   24.916  224.204   26.994   14.692   0.8479   14.911   0.9052 -0.2188816 1.240270 
1 1 1  -17   21   18 o   3.0238   0.8926  -5.5288   10.021 -19.6588   13.548   11.542   14.891   2.2026   1.0579   3.8451   1.4379 -1.642520 1.785104 
1 1 1  -17   21   19 o   4.7639   1.0082   23.257   10.138   22.745   12.839   24.103   16.524   4.6629   1.3181   4.8649   1.5259 -0.2019906 2.016416 
1 1 1  -17   21   20 o   9.4791   0.6862   95.653   11.711  103.345   14.157   78.984   20.841   10.139   0.6982   8.8196   1.1815 1.318994 1.372392 
1 1 1  -17   21   21 o   4.5197   0.9899   16.140   9.2087   10.014   10.710   33.517   18.036   3.4137   1.2288   5.6257   1.5524 -2.212038 1.979865 
1 1 1  -17   21   22 o   11.605   0.6382  138.573   13.426  142.438   16.048  129.558   24.510   11.904   0.6741   11.306   1.0839 0.5975180 1.276432 
1 1 1  -17   21   23 o   22.399   0.5601  502.143   23.217  496.812   27.895  514.161   41.883   22.238   0.6272   22.561   0.9282 -0.3229218 1.120278 
1 1 1  -17   21   24 o   28.360   0.6065  819.885   32.537  786.209   55.329  837.686   40.227   27.866   0.9928   28.854   0.6971 -0.9879665 1.213048 
1 1 1  -17   21   25 o   12.711   0.6133  165.824   14.928  153.565   24.482  173.080   18.835   12.312   0.9943   13.111   0.7183 -0.7995234 1.226573 
1 1 1  -17   21   26 o   17.511   0.5718  306.928   19.226  318.091   32.286  300.794   23.933   17.735   0.9103   17.287   0.6922 0.4478970 1.143574 
1 1 1  -17   21   27 o   6.4540   1.3276   44.238   16.564   0.0000   0.0000   44.238   16.564  ?   ?    6.4540   1.3276      ?      ? 
1 1 1  -17   21   28 o   8.9650   0.9640   81.556   17.285   0.0000   0.0000   81.556   17.285  ?   ?    8.9650   0.9640      ?      ? 
1 1 1  -17   21   29 o   19.707   0.5783  394.103   21.955  387.810   36.120  397.791   27.650   19.551   0.9237   19.863   0.6960 -0.3116493 1.156589 
1 1 1  -17   21   30 o   7.5127   0.9045   59.331   12.971   57.410   20.368   60.641   16.823   7.3223   1.4421   7.7031   1.0920 -0.3808160 1.808919 
1 1 1  -17   21   31 o   17.959   0.5926  317.438   19.634  302.698   23.354  352.971   36.261   17.315   0.6744   18.602   0.9746 -1.286619 1.185209 
1 1 1  -17   21   32 o   6.8470   1.0011   46.233   11.900   42.299   13.663   58.594   24.222   6.4175   1.0645   7.2765   1.6958 -0.8590026 2.002195 
1 1 1  -17   21   33 o   8.1478   0.9074   68.455   12.603   66.599   14.608   73.860   24.923   8.0758   0.9044   8.2197   1.5733 -0.1439219 1.814765 
1 1 1  -17   21   34 o   5.4412   0.8953   29.125   10.269   14.146   13.316   51.112   16.132   3.8685   1.3726   7.0138   1.1500 -3.145276 1.790657 
1 1 1  -17   21   35 o   7.5131   0.7866   62.757   10.804   75.858   14.219   44.864   16.618   8.6157   0.8252   6.4104   1.3393 2.205363 1.573114 
1 1 1  -17   21   36 o   4.4644   0.9318   21.714   9.8041   31.981   12.884   7.5883   15.111   5.4168   1.2187   3.5120   1.4098 1.904769 1.863578 
1 1 1  -17   21   37 o   9.8158   0.6195   98.377   12.094   90.849   16.099  108.129   18.323   9.3951   0.8568   10.236   0.8950 -0.8413677 1.238948 
1 1 1  -17   21   38 o   9.0967   0.6555   85.357   11.861   79.808   15.807   92.507   17.944   8.7706   0.9011   9.4228   0.9522 -0.6522045 1.310964 
1 1 1  -17   21   39 f   10.873   0.5971  122.047   12.921  106.719   17.521  140.321   19.131   10.120   0.8657   11.627   0.8227 -1.507058 1.194277 
1 1 1  -17   21   40 o   6.4691   0.8721   45.497   10.962   34.208   14.600   60.086   16.597   5.4594   1.3457   7.4788   1.1096 -2.019495 1.744198 
1 1 1  -17   21   41 o   3.5885   0.9703   11.276   9.6263   7.8947   12.515   16.174   15.064   3.2319   1.2879   3.9450   1.4517 -0.7130587 1.940688 
1 1 1  -17   21   42 o   5.1532   0.9551   29.596   10.263   18.402   13.327   45.905   16.086   4.0360   1.3767   6.2704   1.3242 -2.234389 1.910230 
1 1 1  -17   21   43 o   11.159   0.6292  133.152   14.007  146.808   20.330  120.810   19.327   11.721   0.8672   10.597   0.9119 1.124243 1.258438 
1 1 1  -17   22    1 o   5.0423   0.9800   26.969   10.491   34.272   14.144   18.037   15.642   5.7080   1.2715   4.3765   1.4915 1.331467 1.959932 
1 1 1  -17   22    2 f   4.4168   1.0022   19.384   10.382   25.355   13.652   11.195   15.987   4.9216   1.3475   3.9120   1.4840 1.009579 2.004447 
1 1 1  -17   22    3 o   18.610   0.5678  349.663   20.473  354.457   26.017  341.867   33.178   18.791   0.6923   18.430   0.9001 0.3611012 1.135547 
1 1 1  -17   22    4 o   12.587   0.6037  163.260   14.729  179.132   19.227  140.716   22.914   13.356   0.7198   11.818   0.9695 1.538301 1.207440 
1 1 1  -17   22    5 o   27.573   0.5992  775.835   31.624  806.079   39.810  724.111   52.062   28.336   0.7025   26.810   0.9710 1.526613 1.198412 
1 1 1  -17   22    6 o   14.966   0.4935  224.820   14.764  214.865   20.758  235.012   21.004   14.630   0.7094   15.302   0.6863 -0.6724329 0.9870739 
1 1 1  -17   22    7 o   16.886   0.4822  286.120   16.282  288.355   23.334  283.998   22.731   16.950   0.6883   16.823   0.6756 0.1274261 0.9644966 
1 1 1  -17   22    8 o   13.796   0.4954  190.868   13.662  197.164   19.724  185.062   18.943   14.015   0.7037   13.578   0.6975 0.4364967 0.9908444 
1 1 1  -17   22    9 o   6.5900   0.7165   43.378   9.3958   47.989   14.184   39.773   12.542   6.8984   1.0281   6.2816   0.9983 0.6167760 1.433042 
1 1 1  -17   22   10 o   36.705   0.5459  1353.73   40.068  1316.26   56.212  1392.43   57.127   36.188   0.7767   37.223   0.7674 -1.034645 1.091823 
1 1 1  -17   22   11 o   25.661   0.4818  661.370   24.723  664.792   34.637  657.816   35.299   25.730   0.6731   25.592   0.6896 0.1379833 0.9636518 
1 1 1  -17   22   12 o   7.9124   0.6367   63.206   10.049   57.872   14.200   68.557   14.223   7.5748   0.9373   8.2499   0.8620 -0.6751127 1.273426 
1 1 1  -17   22   13 o   8.1712   0.6336   67.764   10.266   77.181   14.425   58.102   14.613   8.7553   0.8238   7.5871   0.9630 1.168281 1.267284 
1 1 1  -17   22   14 o   6.9482   0.6829   48.722   9.4683   44.460   13.225   53.204   13.562   6.6344   0.9967   7.2620   0.9338 -0.6275601 1.365758 
1 1 1  -17   22   15 o   21.774   0.4612  476.520   20.046  481.652   27.610  470.799   29.150   21.901   0.6303   21.647   0.6733 0.2544117 0.9223085 
1 1 1  -17   22   16 o   7.4584   0.7382   55.226   10.897   67.479   16.670   46.083   14.399   8.1692   1.0203   6.7475   1.0670 1.421695 1.476306 
1 1 1  -17   22   17 o   12.386   0.5777  155.460   14.001  149.776   21.995  159.333   18.154   12.184   0.9026   12.587   0.7212 -0.4027843 1.155303 
1 1 1  -17   22   18 o   15.854   0.6120  251.033   19.314  225.490   25.904  283.008   28.982   14.954   0.8661   16.754   0.8650 -1.799283 1.224027 
1 1 1  -17   22   19 o   29.880   0.6741  901.246   40.250  885.694   55.629  918.334   58.311   29.614   0.9392   30.146   0.9671 -0.5318127 1.348153 
1 1 1  -17   22   20 o   11.882   0.6481  143.045   15.181  145.682   19.962  139.429   23.378   12.022   0.8302   11.741   0.9955 0.2810106 1.296277 
1 1 1  -17   22   21 o   23.835   0.6345  571.369   30.192  536.854   41.227  611.294   44.340   23.062   0.8938   24.608   0.9009 -1.545189 1.269090 
1 1 1  -17   22   22 o   12.241   0.6726  153.770   16.136  165.570   21.344  138.029   24.652   12.813   0.8329   11.669   1.0563 1.144103 1.345216 
1 1 1  -17   22   23 o   13.123   0.6693  171.890   17.398  158.274   22.772  190.983   26.966   12.513   0.9099   13.733   0.9818 -1.220157 1.338629 
1 1 1  -17   22   24 o   14.238   0.5629  203.326   15.717  210.006   24.977  198.947   20.222   14.419   0.8661   14.056   0.7193 0.3631144 1.125867 
1 1 1  -17   22   25 o   10.684   0.8003  115.213   17.102   0.0000   0.0000  115.213   17.102  ?   ?    10.684   0.8003      ?      ? 
1 1 1  -17   22   26 o   30.999   0.6213  965.042   36.704  996.990   62.607  948.312   45.306   31.333   0.9991   30.665   0.7387 0.6680279 1.242524 
1 1 1  -17   22   27 o   19.692   0.7005  390.851   27.587   0.0000   0.0000  390.851   27.587  ?   ?    19.692   0.7005      ?      ? 
1 1 1  -17   22   28 o   18.537   0.7080  346.652   26.250   0.0000   0.0000  346.652   26.250  ?   ?    18.537   0.7080      ?      ? 
1 1 1  -17   22   29 o   21.469   0.5910  471.883   24.247  450.035   40.280  484.298   30.366   21.032   0.9576   21.907   0.6931 -0.8753395 1.182083 
1 1 1  -17   22   30 o   8.8307   0.9218   87.359   13.000   92.377   14.978   72.040   26.170   9.5470   0.7844   8.1144   1.6683 1.432538 1.843524 
1 1 1  -17   22   31 o   8.7760   0.8149   71.726   12.749   63.461   14.647   97.552   25.893   7.8839   0.9289   9.6682   1.3391 -1.784266 1.629734 
1 1 1  -17   22   32 o   8.4730   0.9165   79.159   12.855   82.613   14.973   69.475   25.073   9.0078   0.8311   7.9382   1.6337 1.069643 1.832979 
1 1 1  -17   22   33 f   17.946   0.5936  320.329   19.720  306.954   23.551  351.707   36.072   17.401   0.6767   18.492   0.9754 -1.090860 1.187133 
1 1 1  -17   22   34 o   3.7323   0.9750   11.668   9.4851   8.9031   12.198   15.897   15.085   3.3832   1.2931   4.0814   1.4595 -0.6981835 1.949992 
1 1 1  -17   22   35 o   5.2141   0.9356   31.205   10.078   39.375   13.184   19.722   15.631   6.0525   1.1307   4.3757   1.4910 1.676822 1.871273 
1 1 1  -17   22   36 o   12.587   0.5416  161.755   13.583  157.895   18.338  166.445   20.217   12.431   0.7376   12.742   0.7933 -0.3108892 1.083220 
1 1 1  -17   22   37 o   4.2168   0.9396   19.227   9.6885   28.028   12.600   6.4941   15.155   5.0203   1.2575   3.4134   1.3965 1.606935 1.879277 
1 1 1  -17   22   38 o   6.3107   0.8767   44.416   10.716   47.580   14.273   40.327   16.225   6.6876   1.0671   5.9339   1.3913 0.7537012 1.753390 
1 1 1  -17   22   39 o   10.956   0.5871  125.410   12.802  130.545   17.526  119.534   18.745   11.222   0.7809   10.690   0.8768 0.5327902 1.174109 
1 1 1  -17   22   40 o   9.6596   0.6398   99.321   12.224  105.113   16.468   92.215   18.242   10.021   0.8217   9.2982   0.9809 0.7227678 1.279623 
1 1 1  -17   22   41 o   2.7212   0.8507  -3.2459   9.1185  -9.1404   11.839   5.3510   14.297   2.2578   1.0555   3.1847   1.3345 -0.9268837 1.701469 
1 1 1  -17   22   42 o   5.1845   1.0370   33.559   11.400   27.619   16.721   38.718   15.583   4.7154   1.5408   5.6536   1.3883 -0.9381623 2.073973 
1 1 1  -17   23    1 f   16.267   0.5820  265.533   18.536  262.610   23.834  270.008   29.485   16.164   0.7373   16.369   0.9006 -0.2055206 1.163918 
1 1 1  -17   23    2 o   18.659   0.5711  352.016   20.718  357.989   26.495  342.616   33.239   18.877   0.7018   18.440   0.9013 0.4371948 1.142275 
1 1 1  -17   23    3 o   24.958   0.5827  628.564   28.070  633.510   35.420  620.214   46.025   25.111   0.7052   24.805   0.9277 0.3067188 1.165364 
1 1 1  -17   23    4 o   23.916   0.5833  586.559   26.733  617.688   33.848  534.946   43.585   24.799   0.6824   23.032   0.9462 1.766907 1.166614 
1 1 1  -17   23    5 o   15.843   0.4970  253.315   15.666  226.393   22.347  279.331   21.967   15.007   0.7446   16.679   0.6585 -1.672018 0.9940141 
1 1 1  -17   23    6 o   18.214   0.4824  333.877   17.505  298.691   24.648  369.686   24.865   17.240   0.7149   19.188   0.6479 -1.948206 0.9648050 
1 1 1  -17   23    7 o   25.309   0.4920  643.674   24.905  636.465   35.284  650.830   35.158   25.167   0.7010   25.451   0.6907 -0.2842274 0.9840981 
1 1 1  -17   23    8 o   16.224   0.4846  264.564   15.718  257.207   22.316  271.807   22.143   15.999   0.6974   16.449   0.6731 -0.4505568 0.9692646 
1 1 1  -17   23    9 o   12.921   0.4977  169.094   12.758  148.779   18.395  187.923   17.709   12.162   0.7562   13.680   0.6473 -1.517188 0.9954040 
1 1 1  -17   23   10 o   27.917   0.4942  783.496   27.580  802.566   38.832  764.084   39.179   28.262   0.6870   27.571   0.7105 0.6904526 0.9883138 
1 1 1  -17   23   11 o   15.533   0.4729  242.170   14.676  227.491   20.452  257.752   21.071   15.047   0.6796   16.019   0.6577 -0.9719381 0.9457240 
1 1 1  -17   23   12 o   24.413   0.4806  599.364   23.444  623.682   33.004  574.595   33.308   24.916   0.6623   23.910   0.6965 1.006426 0.9611385 
1 1 1  -17   23   13 o   21.403   0.4696  461.128   20.059  490.630   28.181  430.829   28.558   22.102   0.6375   20.704   0.6897 1.398367 0.9392009 
1 1 1  -17   23   14 o   19.642   0.4650  387.792   18.258  393.958   25.568  381.377   26.080   19.803   0.6455   19.481   0.6694 0.3220882 0.9299254 
1 1 1  -17   23   15 o   30.142   0.4965  913.242   29.911  907.638   41.479  919.314   43.173   30.048   0.6902   30.235   0.7139 -0.1871338 0.9930270 
1 1 1  -17   23   16 o   19.666   0.4580  388.416   17.997  385.671   24.856  391.441   26.091   19.595   0.6343   19.737   0.6610 -0.1422653 0.9160510 
1 1 1  -17   23   17 o   62.414   0.7660  3948.51   95.581  4003.83  133.904  3891.04  136.477   62.873   1.0649   61.954   1.1014 0.9193039 1.532037 
1 1 1  -17   23   18 o   16.524   0.4621  273.932   15.225  268.680   20.646  280.193   22.542   16.354   0.6312   16.695   0.6751 -0.3412170 0.9242449 
1 1 1  -17   23   19 o   19.725   0.5514  396.770   20.246  405.785   24.657  378.112   35.472   20.100   0.6134   19.350   0.9166 0.7499542 1.102898 
1 1 1  -17   23   20 o   5.5903   0.8660   23.823   9.5876   10.114   11.231   60.661   18.410   3.4592   1.2564   7.7213   1.1922 -4.262138 1.732008 
1 1 1  -17   23   21 o   14.055   0.5649  190.055   14.824  175.278   17.703  224.730   27.119   13.200   0.6705   14.910   0.9094 -1.710018 1.129875 
1 1 1  -17   23   22 o   14.594   0.6564  218.438   18.788  234.173   24.846  197.424   28.713   15.235   0.8154   13.953   1.0289 1.282664 1.312843 
1 1 1  -17   23   23 o   13.484   0.6712  186.707   17.794  202.572   23.772  166.494   26.833   14.163   0.8392   12.805   1.0477 1.357922 1.342406 
1 1 1  -17   23   24 o   32.224   0.7199  1055.05   46.366  1061.00   64.556  1048.70   66.638   32.327   0.9985   32.120   1.0373 0.2070465 1.439790 
1 1 1  -17   23   25 o   17.394   0.5639  309.540   18.921  289.789   30.601  321.765   24.075   16.914   0.9046   17.874   0.6735 -0.9598064 1.127786 
1 1 1  -17   23   26 o   16.267   0.7027  266.805   22.861   0.0000   0.0000  266.805   22.861  ?   ?    16.267   0.7027      ?      ? 
1 1 1  -17   23   27 o   7.7146   1.0399   60.679   16.045   0.0000   0.0000   60.679   16.045  ?   ?    7.7146   1.0399      ?      ? 
1 1 1  -17   23   28 o   6.0998   1.3765   40.036   16.393   0.0000   0.0000   40.036   16.393  ?   ?    6.0998   1.3765      ?      ? 
1 1 1  -17   23   29 o   3.0557   1.3162  -0.3948   14.584   0.0000   0.0000  -0.3948   14.584  ?   ?    3.0557   1.3162      ?      ? 
1 1 1  -17   23   30 o   35.508   0.7843  1298.73   55.663  1236.28   77.813  1364.19   79.659   34.621   1.1238   36.396   1.0943 -1.775784 1.568585 
1 1 1  -17   23   31 o   11.605   0.8171  136.351   18.605  104.267   24.538  179.737   28.535   10.010   1.2257   13.200   1.0809 -3.189907 1.634181 
1 1 1  -17   23   32 o   10.734   0.7313  111.640   14.504  100.920   17.132  138.761   27.250   9.9331   0.8624   11.535   1.1812 -1.602053 1.462503 
1 1 1  -17   23   33 o   3.8570   1.0003   13.354   10.052   12.387   13.477   14.568   15.092   3.7305   1.3731   3.9835   1.4550 -0.2529848 2.000592 
1 1 1  -17   23   34 o   11.305   0.5818  130.885   13.151  129.254   18.335  132.614   18.874   11.235   0.8160   11.375   0.8296 -0.1405735 1.163648 
1 1 1  -17   23   35 o   4.2391   0.9892   17.157   10.170   8.3593   13.548   28.516   15.394   3.4242   1.3477   5.0540   1.4484 -1.629853 1.978467 
1 1 1  -17   23   36 o   5.1557   0.9754   29.776   10.084   29.290   12.891   30.542   16.187   5.1278   1.2648   5.1835   1.4851 -0.5569792E-01 1.950730 
1 1 1  -17   23   37 o   13.757   0.5243  194.783   14.373  191.262   19.434  199.034   21.354   13.636   0.7126   13.879   0.7693 -0.2424097 1.048653 
1 1 1  -17   23   38 o   3.5070   0.9556   10.652   9.4168   11.872   12.223   8.8695   14.771   3.5327   1.3063   3.4813   1.3952 0.5141330E-01 1.911258 
1 1 1  -17   23   39 o   8.4070   0.6971   76.778   11.465   86.778   15.493   64.675   17.046   9.0902   0.8522   7.7237   1.1035 1.366436 1.394246 
1 1 1  -17   23   40 o   13.002   0.5491  176.887   14.241  175.906   19.435  178.024   20.928   12.984   0.7484   13.021   0.8037 -0.3654194E-01 1.098163 
1 1 1  -17   23   41 o   20.782   0.5044  452.068   20.935  463.427   29.121  439.917   30.117   21.081   0.6907   20.484   0.7351 0.5974636 1.008702 
1 1 1  -17   24    1 o   22.622   0.6189  509.874   26.460  498.058   32.315  533.919   46.096   22.256   0.7260   22.987   1.0026 -0.7306519 1.237868 
1 1 1  -17   24    2 o   12.102   0.6057  148.514   14.420  153.225   18.942  142.020   22.239   12.341   0.7675   11.863   0.9373 0.4774551 1.211396 
1 1 1  -17   24    3 o   15.274   0.5709  236.045   17.006  240.372   21.875  229.433   27.038   15.464   0.7073   15.084   0.8962 0.3794870 1.141710 
1 1 1  -17   24    4 o   3.9461   0.8309   10.551   9.5958   31.503   12.830 -16.0447   14.456   5.4677   1.2057   2.4245   1.1437 3.043271 1.661863 
1 1 1  -17   24    5 o   23.025   0.4825  532.516   22.211  540.194   31.942  525.328   30.906   23.185   0.6889   22.866   0.6758 0.3191376 0.9650143 
1 1 1  -17   24    6 f   23.116   0.4882  537.492   22.545  509.703   31.960  565.016   31.807   22.517   0.7097   23.714   0.6706 -1.196966 0.9764197 
1 1 1  -17   24    7 o   26.933   0.4970  729.162   26.766  745.744   37.984  712.808   37.723   27.238   0.6973   26.628   0.7083 0.6104774 0.9939367 
1 1 1  -17   24    8 o   22.581   0.4795  512.457   21.651  503.948   30.676  520.902   30.561   22.393   0.6850   22.769   0.6711 -0.3758430 0.9589508 
1 1 1  -17   24    9 o   4.5331   0.8974   21.190   9.0062   10.737   12.942   31.004   12.540   3.6419   1.3447   5.4242   1.1888 -1.782342 1.794826 
1 1 1  -17   24   10 o   7.8442   0.6317   62.686   9.8103   55.146   14.303   69.386   13.482   7.3884   0.9679   8.3000   0.8121 -0.9116530 1.263498 
1 1 1  -17   24   11 o   10.423   0.5300  109.391   11.041  106.679   15.802  111.978   15.433   10.295   0.7674   10.551   0.7313 -0.2557335 1.060093 
1 1 1  -17   24   12 f   27.952   0.4944  785.357   27.636  775.048   38.680  796.108   39.500   27.765   0.6966   28.139   0.7019 -0.3735542 0.9888442 
1 1 1  -17   24   13 o   17.576   0.4755  310.345   16.707  296.637   23.393  324.617   23.869   17.179   0.6809   17.973   0.6640 -0.7942142 0.9510625 
1 1 1  -17   24   14 o   11.362   0.5237  129.776   11.895  124.318   16.555  135.602   17.103   11.115   0.7447   11.609   0.7366 -0.4942446 1.047467 
1 1 1  -17   24   15 o   7.6409   0.6391   58.456   9.6836   48.649   13.120   70.190   14.352   6.9393   0.9453   8.3426   0.8602 -1.403227 1.278108 
1 1 1  -17   24   16 o   3.7084   0.8827   12.352   8.3387   19.685   11.205   3.2518   12.483   4.3424   1.2328   3.0744   1.2638 1.267921 1.765465 
1 1 1  -17   24   17 o   12.600   0.5010  161.056   12.512  174.377   17.090  145.663   18.370   13.172   0.6487   12.027   0.7637 1.144837 1.002023 
1 1 1  -17   24   18 f   6.7857   0.6728   46.165   9.0181   44.124   11.752   49.089   14.064   6.6097   0.8890   6.9617   1.0101 -0.3519630 1.345597 
1 1 1  -17   24   19 o   32.646   0.5128  1072.27   33.459  1049.51   46.322  1097.10   48.382   32.287   0.7173   33.006   0.7329 -0.7190056 1.025566 
1 1 1  -17   24   20 o   3.8137   0.9849   12.191   8.9910   12.468   10.475   11.415   17.524   3.6140   1.2206   4.0135   1.5460 -0.3994646 1.969781 
1 1 1  -17   24   21 o   8.5711   0.7457   74.145   11.518   73.544   13.590   75.678   21.704   8.5381   0.7959   8.6042   1.2612 -0.6612301E-01 1.491330 
1 1 1  -17   24   22 o   3.3468   0.9667   5.2124   9.1178   5.5765   10.480   4.0792   18.491   3.0215   1.1866   3.6721   1.5264 -0.6505423 1.933381 
1 1 1  -17   24   23 o   15.577   0.6137  255.822   17.183  271.159   20.620  220.978   31.081   16.416   0.6281   14.737   1.0545 1.679050 1.227392 
1 1 1  -17   24   24 o   12.303   0.6717  160.298   14.714  169.583   17.548  138.308   27.005   12.973   0.6763   11.632   1.1609 1.341773 1.343491 
1 1 1  -17   24   25 o   30.230   0.6192  922.834   35.064  916.495   42.630  936.091   61.652   30.141   0.7072   30.320   1.0167 -0.1792450 1.238452 
1 1 1  -17   24   26 f   15.675   0.7148  248.076   22.409   0.0000   0.0000  248.076   22.409  ?   ?    15.675   0.7148      ?      ? 
1 1 1  -17   24   27 o   19.478   0.6886  383.280   26.824   0.0000   0.0000  383.280   26.824  ?   ?    19.478   0.6886      ?      ? 
1 1 1  -17   24   28 o   26.612   0.7084  716.720   37.706   0.0000   0.0000  716.720   37.706  ?   ?    26.612   0.7084      ?      ? 
1 1 1  -17   24   29 o   5.3443   1.7965   29.909   22.691   0.0000   0.0000   29.909   22.691  ?   ?    5.3443   1.7965      ?      ? 
1 1 1  -17   24   30 o   4.6779   1.7785   18.850   22.995   0.0000   0.0000   18.850   22.995  ?   ?    4.6779   1.7785      ?      ? 
1 1 1  -17   24   31 o   13.544   0.7508  188.619   20.265  172.232   27.363  208.528   30.160   12.897   1.0608   14.190   1.0627 -1.293179 1.501542 
1 1 1  -17   24   32 o   6.4159   0.9788   50.077   12.449   23.711   20.143   66.374   15.836   4.8149   1.6901   8.0168   0.9877 -3.201904 1.957551 
1 1 1  -17   24   33 o   6.3240   0.9974   45.876   12.442   32.959   19.570   54.638   16.118   5.4207   1.6541   7.2274   1.1151 -1.806747 1.994857 
1 1 1  -17   24   34 o   11.046   0.7076  126.823   14.943  127.980   25.104  126.188   18.597   11.020   1.1390   11.073   0.8398 -0.5235100E-01 1.415104 
1 1 1  -17   24   35 o   7.0798   0.9659   56.934   12.907   49.361   20.740   61.721   16.490   6.5158   1.6026   7.6439   1.0786 -1.128075 1.931804 
1 1 1  -17   24   36 o   5.8111   1.0088   40.676   12.374   23.780   19.408   52.247   16.061   4.6520   1.6564   6.9702   1.1522 -2.318184 2.017681 
1 1 1  -17   24   37 o   4.5248   1.0887   23.008   11.660   21.699   18.769   23.830   14.879   4.4790   1.6246   4.5706   1.4498 -0.9166861E-01 2.177492 
1 1 1  -17   24   38 o   4.7553   1.0694   23.660   11.685   40.581   18.998   13.362   14.821   5.7694   1.5937   3.7411   1.4265 2.028322 2.138837 
1 1 1  -17   24   39 o   4.5244   1.0828   24.517   12.192   14.191   19.595   31.041   15.574   3.9730   1.6017   5.0757   1.4575 -1.102761 2.165566 
1 1 1  -17   24   40 o   4.3605   1.0383   22.656   10.738   26.014   15.655   19.671   14.757   4.6067   1.4899   4.1143   1.4465 0.4924359 2.076539 
1 1 1  -17   25    1 o   23.716   0.7234  565.704   34.313  565.704   34.313   0.0000   0.0000   23.716   0.7234  ?   ?       ?      ? 
1 1 1  -17   25    2 o   10.748   0.8191  116.366   17.607  116.366   17.607   0.0000   0.0000   10.748   0.8191  ?   ?       ?      ? 
1 1 1  -17   25    3 o   23.105   0.7040  536.775   32.531  536.775   32.531   0.0000   0.0000   23.105   0.7040  ?   ?       ?      ? 
1 1 1  -17   25    4 f   20.636   0.6974  428.136   28.784  428.136   28.784   0.0000   0.0000   20.636   0.6974  ?   ?       ?      ? 
1 1 1  -17   25    5 o   33.434   0.5391  1125.56   36.027  1084.04   51.060  1166.71   50.839   32.815   0.7780   34.052   0.7465 -1.237183 1.078199 
1 1 1  -17   25    6 o   24.478   0.6343  609.504   28.474  617.336   34.178  591.739   51.478   24.781   0.6896   24.174   1.0647 0.6066895 1.268535 
1 1 1  -17   25    7 o   12.755   0.6808  155.090   15.933  142.484   18.748  187.871   30.233   11.896   0.7880   13.614   1.1104 -1.717911 1.361618 
1 1 1  -17   25    8 o   19.658   0.6351  388.513   22.559  386.637   26.676  393.226   42.272   19.612   0.6801   19.704   1.0727 -0.9116554E-01 1.270111 
1 1 1  -17   25    9 o   18.783   0.4757  354.607   17.871  352.236   25.222  356.998   25.325   18.720   0.6737   18.847   0.6719 -0.1263695 0.9514301 
1 1 1  -17   25   10 o   5.9836   0.8068   38.230   9.3007   53.842   13.174   22.716   13.132   7.3040   0.9018   4.6632   1.3382 2.640814 1.613699 
1 1 1  -17   25   11 o   26.333   0.4860  697.237   25.594  701.921   35.971  692.434   36.425   26.424   0.6807   26.242   0.6940 0.1819305 0.9720894 
1 1 1  -17   25   12 o   19.529   0.4698  383.336   18.346  394.823   26.029  371.996   25.861   19.821   0.6566   19.237   0.6722 0.5838261 0.9396600 
1 1 1  -17   25   13 o   36.734   0.5440  1359.01   39.946  1367.22   55.757  1350.34   57.259   36.853   0.7565   36.616   0.7819 0.2364616 1.087934 
1 1 1  -17   25   14 o   19.431   0.4722  379.893   18.331  388.000   25.520  371.253   26.347   19.648   0.6494   19.214   0.6856 0.4342651 0.9443692 
1 1 1  -17   25   15 o   14.966   0.4792  227.674   14.188  253.551   19.507  198.612   20.673   15.886   0.6140   14.045   0.7359 1.840407 0.9584264 
1 1 1  -17   25   16 f   3.8122   0.8852   13.559   8.4253   21.214   11.314   4.0274   12.624   4.4895   1.2256   3.1349   1.2777 1.354679 1.770488 
1 1 1  -17   25   17 o   9.4911   0.5536   90.655   10.441   89.443   13.950   92.198   15.742   9.4232   0.7402   9.5591   0.8234 -0.1358376 1.107204 
1 1 1  -17   25   18 o   12.239   0.4929  149.926   12.003  142.935   16.028  158.851   18.112   11.919   0.6724   12.560   0.7210 -0.6403751 0.9858813 
1 1 1  -17   25   19 o   5.6090   0.8161   34.080   8.7698   39.035   11.305   26.590   13.898   6.2110   0.9101   5.0070   1.3549 1.203994 1.632149 
1 1 1  -17   25   20 o   16.144   0.4716  261.771   15.182  254.613   20.573  270.330   22.498   15.906   0.6467   16.383   0.6866 -0.4769068 0.9432405 
1 1 1  -17   25   21 o   9.9960   0.6520   93.704   12.056   82.855   14.210  121.580   22.778   9.0587   0.7843   10.933   1.0417 -1.874593 1.303945 
1 1 1  -17   25   22 o   5.8804   1.0037   34.267   10.727   30.481   12.576   44.373   20.547   5.3558   1.2034   6.4049   1.6067 -1.049100 2.007437 
1 1 1  -17   25   23 o   17.316   0.5988  310.545   18.958  321.700   22.855  285.940   33.943   17.872   0.6394   16.760   1.0126 1.112152 1.197581 
1 1 1  -17   25   24 o   23.192   0.5897  552.021   25.370  564.917   30.825  524.945   44.665   23.675   0.6510   22.708   0.9835 0.9665756 1.179409 
1 1 1  -17   25   25 o   10.915   0.7689  119.621   16.599  106.001   21.601  139.261   25.938   10.177   1.0612   11.652   1.1130 -1.474637 1.537850 
1 1 1  -17   25   26 o   13.993   0.7042  198.325   19.599  181.515   26.096  220.075   29.683   13.325   0.9792   14.661   1.0123 -1.336257 1.408395 
1 1 1  -17   25   27 o   3.8704   1.4036   13.448   14.007   0.0000   0.0000   13.448   14.007  ?   ?    3.8704   1.4036      ?      ? 
1 1 1  -17   25   28 o   3.7271   1.3659   12.197   13.316   0.0000   0.0000   12.197   13.316  ?   ?    3.7271   1.3659      ?      ? 
1 1 1  -17   25   29 o   22.869   0.7093  539.271   32.405  549.908   45.039  527.854   46.658   23.122   0.9739   22.616   1.0315 0.5065956 1.418655 
1 1 1  -17   25   30 o   12.974   0.8062  175.561   20.890  179.839   29.011  170.956   30.104   13.156   1.1026   12.793   1.1766 0.3623686 1.612478 
1 1 1  -17   25   31 f   4.7808   1.0657   25.944   11.876   32.657   14.145   9.9104   21.861   5.4515   1.3130   4.1101   1.6789 1.341434 2.131401 
1 1 1  -17   25   32 o   5.5006   0.9579   33.486   10.474   30.863   14.516   36.335   15.127   5.2728   1.3656   5.7284   1.3436 -0.4556193 1.915757 
1 1 1  -17   25   33 o   17.506   0.5017  313.044   17.549  312.031   24.297  314.150   25.376   17.484   0.6948   17.528   0.7239 -0.4410553E-01 1.003356 
1 1 1  -17   25   34 o   11.533   0.5734  137.645   13.206  141.819   18.374  133.185   18.992   11.726   0.7835   11.339   0.8375 0.3871346 1.146816 
1 1 1  -17   25   35 o   7.1520   0.8041   55.385   10.963   40.902   14.945   72.256   16.130   6.0258   1.2796   8.2781   0.9743 -2.252289 1.608300 
1 1 1  -17   25   36 o   12.090   0.5656  151.593   13.658  141.012   18.853  163.279   19.812   11.642   0.8097   12.539   0.7900 -0.8972063 1.131274 
1 1 1  -17   25   37 o   8.6281   0.8062   78.549   13.552   94.112   22.440   69.613   17.004   9.2273   1.2160   8.0289   1.0589 1.198349 1.612403 
1 1 1  -17   25   38 o   9.5626   0.9077  112.212   14.785   78.780   25.018  130.155   18.329   8.0097   1.6175   11.116   0.8245 -3.105777 1.815458 
1 1 1  -17   25   39 o   4.0141   1.1463   16.200   13.249   5.0402   29.181   19.098   14.870   3.9575   1.7759   4.0706   1.4498 -0.1130915 2.292510 
1 1 1  -17   26    1 o   9.0374   0.9313   82.494   16.833   82.494   16.833   0.0000   0.0000   9.0374   0.9313  ?   ?       ?      ? 
1 1 1  -17   26    2 o   26.127   0.7270  686.812   37.987  686.812   37.987   0.0000   0.0000   26.127   0.7270  ?   ?       ?      ? 
1 1 1  -17   26    3 o   33.722   0.7732  1145.04   52.151  1145.04   52.151   0.0000   0.0000   33.722   0.7732  ?   ?       ?      ? 
1 1 1  -17   26    4 o   21.492   0.6199  462.004   24.741  455.345   29.789  476.810   44.420   21.279   0.7000   21.705   1.0233 -0.4262962 1.239776 
1 1 1  -17   26    5 o   11.124   0.7340  131.019   14.661  139.603   17.613  111.658   26.452   11.777   0.7478   10.470   1.2632 1.306828 1.467906 
1 1 1  -17   26    6 o   30.807   0.6569  950.530   37.535  937.281   45.154  980.156   67.522   30.518   0.7398   31.095   1.0857 -0.5770035 1.313819 
1 1 1  -17   26    7 o   13.645   0.6471  186.708   16.522  184.376   20.036  191.665   29.205   13.535   0.7401   13.754   1.0617 -0.2188320 1.294208 
1 1 1  -17   26    8 o   23.854   0.6466  585.807   27.861  601.766   33.215  547.929   51.171   24.465   0.6788   23.243   1.1008 1.221865 1.293279 
1 1 1  -17   26    9 o   18.549   0.4985  345.279   18.447  335.261   25.079  357.090   27.229   18.259   0.6867   18.838   0.7227 -0.5794010 0.9969606 
1 1 1  -17   26   10 o   13.685   0.5123  188.943   13.941  193.302   18.868  183.702   20.690   13.864   0.6804   13.506   0.7660 0.3587523 1.024550 
1 1 1  -17   26   11 o   20.021   0.4749  402.061   18.992  380.858   26.097  425.936   27.693   19.461   0.6705   20.580   0.6728 -1.119093 0.9498492 
1 1 1  -17   26   12 o   11.450   0.5426  132.621   12.374  143.502   17.270  121.144   17.737   11.939   0.7233   10.960   0.8092 0.9786453 1.085286 
1 1 1  -17   26   13 o   25.905   0.4863  675.762   25.175  694.847   35.264  655.925   35.952   26.282   0.6709   25.528   0.7042 0.7543621 0.9726074 
1 1 1  -17   26   14 o   23.394   0.4782  550.907   22.354  558.714   31.074  542.534   32.180   23.569   0.6592   23.218   0.6930 0.3507576 0.9564468 
1 1 1  -17   26   15 f   10.033   0.5638  101.222   11.199   82.863   15.360  122.057   16.364   9.0591   0.8478   11.007   0.7433 -1.947922 1.127523 
1 1 1  -17   26   16 o   4.7297   0.9192   23.244   8.9023   20.624   11.738   26.792   13.658   4.4348   1.2627   5.0246   1.3360 -0.5898294 1.838313 
1 1 1  -17   26   17 o   3.6851   0.8874   11.774   7.7567   7.9405   9.8470   18.042   12.591   3.1552   1.1714   4.2150   1.3334 -1.059751 1.774805 
1 1 1  -17   26   18 o   6.8811   0.6811   47.349   9.2798   43.475   12.126   52.827   14.417   6.5500   0.9256   7.2123   0.9995 -0.6623235 1.362253 
1 1 1  -17   26   19 o   10.974   0.5346  122.141   11.598  126.087   15.434  117.022   17.578   11.186   0.6899   10.761   0.8168 0.4258928 1.069124 
1 1 1  -17   26   20 o   20.471   0.4650  421.352   18.996  411.864   25.881  432.433   27.968   20.225   0.6398   20.716   0.6750 -0.4909229 0.9300693 
1 1 1  -17   26   21 o   16.563   0.4704  275.798   15.538  267.919   21.071  285.190   23.005   16.308   0.6460   16.818   0.6839 -0.5100346 0.9408064 
1 1 1  -17   26   22 f   11.397   0.6336  121.904   13.558  105.235   16.161  161.520   24.913   10.199   0.7923   12.595   0.9890 -2.395806 1.267250 
1 1 1  -17   26   23 o   19.795   0.5856  399.790   21.466  403.948   25.954  390.788   38.191   20.012   0.6485   19.578   0.9754 0.4342976 1.171253 
1 1 1  -17   26   24 o   4.8415   1.0704   22.283   10.448   19.095   12.151   31.324   20.465   4.2698   1.3035   5.4133   1.6982 -1.143534 2.140810 
1 1 1  -17   26   25 o   6.8236   1.0212   53.106   13.508   65.118   17.495   35.377   21.255   7.9522   1.1000   5.6949   1.7208 2.257298 2.042304 
1 1 1  -17   26   26 o   12.755   0.7327  165.556   18.578  152.318   24.673  182.890   28.233   12.180   1.0129   13.330   1.0590 -1.150344 1.465359 
1 1 1  -17   26   27 o   9.7514   0.8476  100.101   16.180  105.235   21.203   92.945   25.033   10.099   1.0498   9.4035   1.3311 0.6956530 1.695204 
1 1 1  -17   26   28 o   3.7700   1.0878   7.5224   13.002   4.6326   18.991   10.072   17.837   3.6685   1.5376   3.8716   1.5393 -0.2030551 2.175698 
1 1 1  -17   26   29 o   3.9731   1.0782   10.626   13.127  -6.5349   20.669   22.228   16.995   3.3292   1.4942   4.6170   1.5548 -1.287796 2.156385 
1 1 1  -17   26   30 o   16.771   0.7335  292.221   24.586  291.177   34.101  293.350   35.479   16.752   1.0178   16.790   1.0565 -0.3884506E-01 1.467051 
1 1 1  -17   26   31 o   15.622   0.6358  251.832   18.870  252.359   32.094  251.553   23.329   15.557   1.0315   15.687   0.7436 -0.1303120 1.271579 
1 1 1  -17   26   32 o   4.4737   0.9873   21.501   9.9442   16.000   13.611   27.799   14.564   3.9723   1.3896   4.9751   1.4030 -1.002742 1.974679 
1 1 1  -17   26   33 f   3.4038   1.0147   5.1288   10.831   5.2393   12.734   4.8395   20.596   3.1168   1.2782   3.6908   1.5763 -0.5740306 2.029457 
1 1 1  -17   26   34 o   10.008   0.8027  112.904   14.388  121.866   17.426   93.703   25.506   10.837   0.8040   9.1779   1.3895 1.659348 1.605338 
1 1 1  -17   26   35 o   8.6995   0.6689   80.219   11.594   83.885   15.986   76.152   16.839   8.9345   0.8946   8.4645   0.9947 0.4700298 1.337811 
1 1 1  -17   26   36 o   9.7521   0.6667  101.082   12.976  104.635   19.099   98.036   17.683   9.8968   0.9649   9.6074   0.9203 0.2893934 1.333416 
1 1 1  -17   26   37 o   9.9592   0.6687  106.843   13.236   97.994   19.194  114.867   18.277   9.5183   1.0083   10.400   0.8787 -0.8817167 1.337417 
1 1 1  -17   26   38 o   6.5279   0.9484   50.988   11.894   48.443   17.870   53.012   15.936   6.2889   1.4504   6.7669   1.2225 -0.4779587 1.896866 
1 1 1  -17   27    1 o   15.193   0.6330  219.242   18.498  185.434   22.672  286.574   31.995   13.556   0.8362   16.830   0.9505 -3.274109 1.265998 
1 1 1  -17   27    2 o   23.142   0.5969  531.155   26.570  507.983   32.976  574.039   44.861   22.460   0.7341   23.823   0.9415 -1.362648 1.193893 
1 1 1  -17   27    3 o   15.898   0.5823  253.544   17.986  249.099   22.776  260.909   29.317   15.730   0.7240   16.067   0.9124 -0.3368368 1.164696 
1 1 1  -17   27    4 o   15.849   0.4926  252.592   15.605  265.431   22.360  240.400   21.790   16.242   0.6883   15.455   0.7049 0.7871361 0.9852461 
1 1 1  -17   27    5 o   23.281   0.4976  546.001   23.145  525.188   33.004  566.140   32.466   22.840   0.7225   23.722   0.6843 -0.8819866 0.9951459 
1 1 1  -17   27    6 o   14.964   0.6470  231.082   17.770  238.842   21.467  214.192   31.672   15.406   0.6967   14.523   1.0904 0.8829260 1.294016 
1 1 1  -17   27    7 o   28.184   0.6459  801.377   33.643  798.640   40.459  807.509   60.565   28.165   0.7183   28.203   1.0737 -0.3864098E-01 1.291805 
1 1 1  -17   27    8 o   17.807   0.6405  331.056   20.573  346.569   24.646  295.400   37.364   18.562   0.6639   17.052   1.0956 1.510109 1.281014 
1 1 1  -17   27    9 o   2.7095   0.8617  -5.8343   9.5928  -0.2021   11.438 -19.1896   17.613   2.7430   1.1732   2.6759   1.2624 0.6715727E-01 1.723373 
1 1 1  -17   27   10 o   3.7634   1.0362   4.4401   10.228  -1.0518   11.802   21.006   20.498   2.7372   1.1815   4.7897   1.7026 -2.052494 2.072378 
1 1 1  -17   27   11 o   35.644   0.7037  1294.52   45.702  1304.81   54.541  1270.26   83.739   35.982   0.7579   35.306   1.1859 0.6766090 1.407395 
1 1 1  -17   27   12 o   12.871   0.6739  167.212   15.467  166.537   18.142  169.009   29.592   12.860   0.7054   12.882   1.1485 -0.2203369E-01 1.347834 
1 1 1  -17   27   13 o   14.378   0.6425  210.930   16.801  213.428   20.043  205.027   30.810   14.559   0.6883   14.197   1.0851 0.3619547 1.285029 
1 1 1  -17   27   14 o   9.0108   0.6066   82.105   10.924   82.061   15.169   82.151   15.745   9.0102   0.8418   9.0114   0.8736 -0.1225471E-02 1.213207 
1 1 1  -17   27   15 o   25.188   0.4869  639.050   24.489  637.303   33.701  641.005   35.647   25.157   0.6698   25.220   0.7067 -0.6303978E-01 0.9737090 
1 1 1  -17   27   16 f   6.1107   0.8094   36.781   9.5031   28.794   12.014   50.134   15.533   5.2089   1.1805   7.0125   1.1076 -1.803603 1.618708 
1 1 1  -17   27   17 o   3.2550   0.8776   7.8638   7.9302   11.322   9.4972  -0.1009   14.412   3.4391   1.1622   3.0710   1.3153 0.3681078 1.755226 
1 1 1  -17   27   18 o   14.093   0.4978  199.495   13.838  195.508   18.049  205.183   21.555   13.932   0.6477   14.254   0.7561 -0.3220129 0.9956219 
1 1 1  -17   27   19 o   10.826   0.5323  116.940   11.452  105.039   15.204  132.544   17.409   10.198   0.7454   11.453   0.7600 -1.255361 1.064570 
1 1 1  -17   27   20 o   8.4332   0.6177   70.698   10.298   58.357   13.579   87.410   15.801   7.5812   0.8955   9.2852   0.8509 -1.703985 1.235313 
1 1 1  -17   27   21 o   11.694   0.5239  139.073   12.152  145.179   16.400  131.639   18.097   11.990   0.6839   11.398   0.7939 0.5921698 1.047851 
1 1 1  -17   27   22 o   7.1085   0.7050   51.129   9.9676   45.677   13.315   58.080   15.034   6.6822   0.9963   7.5347   0.9976 -0.8525529 1.409917 
1 1 1  -17   27   23 o   5.1483   0.9936   31.611   10.734   38.454   12.583   13.329   20.567   6.0304   1.0831   4.2661   1.6660 1.764296 1.987166 
1 1 1  -17   27   24 o   13.940   0.6938  196.989   19.226  179.307   25.539  220.118   29.209   13.232   0.9651   14.649   0.9970 -1.417075 1.387550 
1 1 1  -17   27   25 o   11.582   0.7510  137.970   17.219  135.297   22.694  141.596   26.433   11.474   0.9889   11.690   1.1306 -0.2159510 1.502017 
1 1 1  -17   27   26 o   13.400   0.7239  182.711   19.216  151.837   25.643  222.249   29.019   12.113   1.0585   14.687   0.9879 -2.573823 1.447891 
1 1 1  -17   27   27 o   2.8213   1.2547  -3.9630   14.223  -3.9630   14.223   0.0000   0.0000   2.8213   1.2547  ?   ?       ?      ? 
1 1 1  -17   27   28 o   9.0624   0.7353   84.295   12.505   82.497   15.195   88.068   22.011   8.9703   0.8469   9.1546   1.2022 -0.1842899 1.470590 
1 1 1  -17   27   29 o   12.464   0.7650  162.121   19.055  167.984   27.644  156.814   26.301   12.674   1.0906   12.254   1.0731 0.4201279 1.530007 
1 1 1  -17   27   30 o   15.337   0.7255  245.292   22.100  285.379   32.038  208.900   30.526   16.567   0.9669   14.107   1.0820 2.460545 1.451046 
1 1 1  -17   27   31 o   9.5470   0.8020   97.416   14.322   95.292   24.857   98.471   17.524   9.3635   1.3273   9.7306   0.9004 -0.3671579 1.603929 
1 1 1  -17   27   32 o   8.8223   0.8516   78.899   13.829  127.720   22.789   50.443   17.398   10.971   1.0386   6.6736   1.3499 4.297451 1.703175 
1 1 1  -17   27   33 o   10.556   0.6174  117.094   12.878  138.036   18.317   96.623   18.111   11.534   0.7941   9.5773   0.9455 1.956359 1.234704 
1 1 1  -17   27   34 o   8.5350   0.7231   78.041   12.076   98.869   17.522   59.195   16.667   9.6828   0.9048   7.3871   1.1281 2.295696 1.446123 
1 1 1  -17   27   35 o   10.857   0.6422  127.575   13.617  102.403   19.870  149.866   18.698   9.7441   1.0196   11.969   0.7811 -2.225180 1.284408 
1 1 1  -17   27   36 o   4.8682   1.0530   29.217   11.491   22.188   17.097   35.010   15.520   4.3561   1.5542   5.3804   1.4211 -1.024257 2.106007 
1 1 1  -17   27   37 o   2.9838   0.9184   1.6158   10.394  -4.0503   15.865   5.8767   13.758   2.8323   1.2864   3.1352   1.3110 -0.3029559 1.836791 
1 1 1  -17   28    1 o   3.7219   1.0808   6.2670   11.460   6.9602   13.148   4.0757   23.378   3.3761   1.3281   4.0677   1.7056 -0.6916406 2.161643 
1 1 1  -17   28    2 o   19.139   0.5744  367.528   21.473  359.838   27.421  379.721   34.527   18.900   0.7254   19.379   0.8908 -0.4790649 1.148853 
1 1 1  -17   28    3 f   19.421   0.5674  374.889   21.518  355.659   27.305  406.408   34.957   18.789   0.7266   20.053   0.8716 -1.263506 1.134750 
1 1 1  -17   28    4 o   13.018   0.5333  170.838   13.876  170.253   19.964  171.385   19.300   12.994   0.7682   13.041   0.7400 -0.4701710E-01 1.066620 
1 1 1  -17   28    5 o   12.787   0.5532  164.541   14.126  152.446   19.491  177.924   20.503   12.292   0.7928   13.283   0.7718 -0.9905758 1.106449 
1 1 1  -17   28    6 o   29.130   0.5251  855.389   30.589  836.917   43.214  873.939   43.305   28.813   0.7499   29.448   0.7353 -0.6349773 1.050236 
1 1 1  -17   28    7 o   12.641   0.5524  161.215   13.950  160.862   19.268  161.603   20.224   12.629   0.7628   12.653   0.7992 -0.2381229E-01 1.104801 
1 1 1  -17   28    8 o   8.4258   0.6510   71.915   10.951   72.228   15.076   71.566   15.934   8.4484   0.8922   8.4032   0.9481 0.4520035E-01 1.301907 
1 1 1  -17   28    9 o   10.353   0.5629  108.161   11.646  102.335   16.285  114.259   16.661   10.066   0.8089   10.639   0.7830 -0.5736313 1.125798 
1 1 1  -17   28   10 o   4.5827   0.8991   21.014   9.1505   9.8234   12.552   33.707   13.368   3.5284   1.3200   5.6370   1.2210 -2.108574 1.798151 
1 1 1  -17   28   11 o   24.472   0.6118  591.033   27.268  570.886   32.202  642.096   51.265   23.808   0.6763   25.136   1.0198 -1.327711 1.223619 
1 1 1  -17   28   12 o   12.965   0.6457  163.988   14.922  156.814   17.342  184.448   29.287   12.475   0.6951   13.455   1.0883 -0.9804621 1.291338 
1 1 1  -17   28   13 o   5.6765   1.0410   33.498   10.895   32.619   12.675   35.986   21.317   5.5486   1.1786   5.8043   1.7164 -0.2556634 2.082062 
1 1 1  -17   28   14 o   16.274   0.6287  271.370   18.482  275.581   21.970  261.175   34.182   16.539   0.6642   16.008   1.0676 0.5310860 1.257360 
1 1 1  -17   28   15 o   4.5713   0.9811   22.502   9.7951   26.406   11.962   14.555   17.065   4.9787   1.2126   4.1640   1.5428 0.8146276 1.962261 
1 1 1  -17   28   16 o   4.4289   0.9925   21.061   9.3649   24.103   10.578   10.034   20.140   4.7623   1.1280   4.0955   1.6333 0.6667914 1.984931 
1 1 1  -17   28   17 o   17.982   0.6130  328.558   19.447  329.273   22.708  326.591   37.667   18.079   0.6280   17.885   1.0530 0.1932106 1.226058 
1 1 1  -17   28   18 o   26.291   0.6090  688.987   29.138  671.615   34.465  732.514   54.555   25.799   0.6680   26.784   1.0184 -0.9850178 1.217955 
1 1 1  -17   28   19 o   11.857   0.6725  144.523   14.075  145.840   16.477  140.968   27.073   12.014   0.6858   11.700   1.1570 0.3137894 1.344958 
1 1 1  -17   28   20 o   7.1980   0.8778   52.676   11.014   50.391   12.863   58.954   21.323   7.0291   0.9150   7.3668   1.4983 -0.3376799 1.755579 
1 1 1  -17   28   21 o   18.951   0.4888  362.974   18.443  358.858   24.861  368.011   27.504   18.841   0.6598   19.060   0.7215 -0.2186871 0.9776707 
1 1 1  -17   28   22 f   11.177   0.5697  124.380   12.601  106.117   16.510  149.862   19.502   10.214   0.8082   12.139   0.8032 -1.925327 1.139454 
1 1 1  -17   28   23 o   16.977   0.4942  290.218   16.716  269.735   22.463  315.637   25.024   16.314   0.6885   17.640   0.7093 -1.326355 0.9884683 
1 1 1  -17   28   24 o   6.2560   0.9214   42.560   11.165   49.817   16.002   35.676   15.587   6.8128   1.2192   5.6992   1.3817 1.113589 1.842725 
1 1 1  -17   28   25 o   19.987   0.6744  411.077   26.910  407.712   36.893  414.903   39.338   19.916   0.9262   20.058   0.9806 -0.1420040 1.348851 
1 1 1  -17   28   26 o   3.3814   1.0053   3.7793   11.374   7.5128   13.999  -3.4729   19.511   3.4217   1.3626   3.3411   1.4785 0.8061266E-01 2.010609 
1 1 1  -17   28   27 o   17.563   0.6726  313.715   23.626  313.715   23.626   0.0000   0.0000   17.563   0.6726  ?   ?       ?      ? 
1 1 1  -17   28   28 o   10.694   0.7650  117.125   16.363  117.125   16.363   0.0000   0.0000   10.694   0.7650  ?   ?       ?      ? 
1 1 1  -17   28   29 o   5.9238   1.0100   41.291   11.669   46.159   14.594   32.664   19.429   6.5122   1.1632   5.3354   1.6515 1.176767 2.020037 
1 1 1  -17   28   30 o   3.2464   0.9837   3.0728   10.772   0.3842   19.512   4.2515   12.920   3.4214   1.4974   3.0714   1.2762 0.3499675 1.967478 
1 1 1  -17   28   31 o   18.719   0.5884  354.357   21.173  401.399   36.068  329.622   26.153   19.559   0.9220   17.880   0.7313 1.678267 1.176876 
1 1 1  -17   28   32 o   10.174   0.7895  115.553   14.755   99.394   25.366  123.817   18.139   9.4531   1.3417   10.894   0.8325 -1.441208 1.578956 
1 1 1  -17   28   33 o   7.1864   1.0164   65.665   13.251   44.771   23.062   75.963   16.190   5.9285   1.7926   8.4443   0.9587 -2.515819 2.032888 
1 1 1  -17   28   34 o   3.1886   0.9273   4.5270   10.105  -5.5273   14.781   13.350   13.846   2.7100   1.2351   3.6673   1.3834 -0.9572477 1.854527 
1 1 1  -17   28   35 o   2.9665   0.9060   2.2510   9.8413   4.3796   14.123   0.2416   13.721   3.0895   1.3121   2.8435   1.2498 0.2459729 1.812056 
1 1 1  -17   29    1 o   8.9959   0.8031   86.676   13.570   98.058   17.276   68.345   21.925   9.8419   0.8777   8.1499   1.3451 1.692067 1.606109 
1 1 1  -17   29    2 o   8.8029   0.7786   82.147   12.885   90.095   16.217   68.537   21.220   9.4364   0.8593   8.1694   1.2988 1.266985 1.557279 
1 1 1  -17   29    3 o   24.216   0.5832  584.404   27.512  557.543   34.797  629.192   44.932   23.510   0.7401   24.923   0.9014 -1.412779 1.166305 
1 1 1  -17   29    4 o   17.702   0.5041  315.516   17.836  302.281   24.730  329.866   25.750   17.316   0.7141   18.089   0.7117 -0.7732925 1.008209 
1 1 1  -17   29    5 o   4.7105   0.9842   23.168   9.8343   22.606   12.940   23.936   15.131   4.6320   1.3281   4.7890   1.4529 -0.1570511 1.968454 
1 1 1  -17   29    6 o   13.562   0.5433  185.775   14.729  189.893   20.638  181.501   21.026   13.718   0.7522   13.406   0.7842 0.3118296 1.086691 
1 1 1  -17   29    7 o   12.715   0.5423  163.163   13.787  159.870   19.251  166.632   19.755   12.584   0.7649   12.847   0.7689 -0.2627459 1.084556 
1 1 1  -17   29    8 o   14.094   0.5082  200.421   14.320  206.432   20.195  194.344   20.308   14.309   0.7057   13.879   0.7316 0.4295139 1.016475 
1 1 1  -17   29    9 o   3.4003   0.8960   7.8731   8.6977   15.304   11.945  -0.5114   12.689   3.9386   1.3030   2.8619   1.2302 1.076754 1.791986 
1 1 1  -17   29   10 o   11.286   0.5329  128.213   12.007  118.835   16.488  138.801   17.519   10.847   0.7600   11.725   0.7471 -0.8778505 1.065717 
1 1 1  -17   29   11 o   12.121   0.5164  148.254   12.479  147.659   16.976  148.954   18.406   12.099   0.7016   12.143   0.7579 -0.4422379E-01 1.032737 
1 1 1  -17   29   12 o   12.308   0.5373  156.525   12.903  175.371   17.194  132.228   19.522   13.192   0.6517   11.424   0.8544 1.768349 1.074585 
1 1 1  -17   29   13 o   11.805   0.5433  141.275   12.729  144.089   17.072  137.753   19.100   11.947   0.7145   11.664   0.8187 0.2828579 1.086665 
1 1 1  -17   29   14 o   24.390   0.4873  599.398   23.744  580.966   32.632  620.138   34.615   23.995   0.6800   24.785   0.6983 -0.7896824 0.9746702 
1 1 1  -17   29   15 o   7.5355   0.7067   58.257   10.501   59.848   13.867   56.116   16.080   7.6708   0.9039   7.4001   1.0865 0.2706704 1.413312 
1 1 1  -17   29   16 o   10.323   0.5523  107.491   11.280  104.553   14.818  111.540   17.395   10.165   0.7289   10.481   0.8298 -0.3159189 1.104514 
1 1 1  -17   29   17 o   5.3552   0.8690   29.457   8.8589   25.343   11.058   36.826   14.801   4.8644   1.1541   5.8460   1.2996 -0.9816246 1.738035 
1 1 1  -17   29   18 o   15.265   0.6033  227.656   16.503  216.450   19.224  259.040   32.173   14.635   0.6568   15.895   1.0121 -1.260485 1.206506 
1 1 1  -17   29   19 o   13.266   0.6613  185.981   15.256  192.933   17.860  167.215   29.343   13.816   0.6463   12.716   1.1538 1.100550 1.322525 
1 1 1  -17   29   20 o   8.7699   0.7492   76.524   11.868   73.061   13.915   85.765   22.730   8.4703   0.8214   9.0695   1.2531 -0.5991840 1.498317 
1 1 1  -17   29   21 o   9.5295   0.7078   90.841   12.306   87.149   14.543  100.151   23.096   9.2510   0.7860   9.8081   1.1774 -0.5570259 1.415649 
1 1 1  -17   29   22 o   5.1016   1.0059   30.183   10.451   34.287   12.304   19.552   19.802   5.6528   1.1279   4.5503   1.6660 1.102500 2.011828 
1 1 1  -17   29   23 o   9.7527   0.8031  100.954   15.210  108.657   19.823   89.928   23.718   10.268   0.9653   9.2370   1.2838 1.031357 1.606236 
1 1 1  -17   29   24 o   17.537   0.6826  318.521   23.761  326.400   31.968  308.794   35.517   17.818   0.8971   17.257   1.0291 0.5615215 1.365197 
1 1 1  -17   29   25 o   10.142   0.7836  107.753   15.716  108.718   20.811  106.470   23.976   10.230   1.0171   10.054   1.1924 0.1763906 1.567264 
1 1 1  -17   29   26 o   15.088   1.0470  237.850   31.595  237.850   31.595   0.0000   0.0000   15.088   1.0470  ?   ?       ?      ? 
1 1 1  -17   29   27 o   4.3201   1.4401   19.957   14.582   19.957   14.582   0.0000   0.0000   4.3201   1.4401  ?   ?       ?      ? 
1 1 1  -17   29   28 o   2.5653   1.1767  -7.6746   13.708  -7.6746   13.708   0.0000   0.0000   2.5653   1.1767  ?   ?       ?      ? 
1 1 1  -17   29   29 f   4.3792   1.4224   21.388   14.259   21.388   14.259   0.0000   0.0000   4.3792   1.4224  ?   ?       ?      ? 
1 1 1  -17   29   30 o   15.463   0.5403  247.449   16.661  246.412   22.713  248.658   24.516   15.447   0.7352   15.478   0.7919 -0.3103065E-01 1.080578 
1 1 1  -17   29   31 o   9.3178   0.7908   94.763   14.327   90.650   22.715   97.480   18.462   9.0559   1.2541   9.5797   0.9636 -0.5238371 1.581589 
1 1 1  -17   29   32 o   7.6242   0.9707   67.314   13.726   65.923   23.023   68.080   17.097   7.3373   1.6128   7.9110   1.0806 -0.5737653 1.941350 
1 1 1  -17   29   33 o   4.5346   0.9062   24.215   11.864 -17.0061   20.738   44.268   14.465   2.8508   1.3523   6.2183   1.2066 -3.367434 1.812352 
1 1 1  -17   29   34 o   4.5294   1.0906   25.827   12.153   16.494   21.012   30.519   14.897   4.0724   1.6527   4.9865   1.4234 -0.9141188 2.181185 
1 1 1  -17   30    1 o   9.0237   0.7619   84.924   13.242   90.778   16.983   75.842   21.152   9.4578   0.8978   8.5896   1.2312 0.8682032 1.523811 
1 1 1  -17   30    2 o   24.909   0.5846  617.075   28.432  579.744   36.017  678.813   46.317   23.954   0.7518   25.865   0.8954 -1.910542 1.169144 
1 1 1  -17   30    3 o   18.415   0.5044  342.732   18.554  328.243   26.524  356.615   25.963   18.028   0.7356   18.802   0.6904 -0.7739983 1.008867 
1 1 1  -17   30    4 o   17.894   0.5092  322.890   18.210  307.660   25.324  339.197   26.204   17.456   0.7254   18.331   0.7147 -0.8753910 1.018320 
1 1 1  -17   30    5 o   21.882   0.5021  483.068   21.948  450.849   30.681  516.836   31.411   21.130   0.7260   22.633   0.6939 -1.502998 1.004267 
1 1 1  -17   30    6 o   5.8652   0.9347   36.515   10.654   33.513   14.241   40.329   16.053   5.5948   1.2979   6.1356   1.3453 -0.5408287 1.869309 
1 1 1  -17   30    7 o   8.3039   0.6530   70.053   10.820   76.439   15.492   63.971   15.120   8.6776   0.8926   7.9301   0.9533 0.7474990 1.305974 
1 1 1  -17   30    8 o   7.8094   0.6714   62.124   10.474   64.311   14.637   59.829   14.994   7.9545   0.9201   7.6643   0.9782 0.2902350 1.342880 
1 1 1  -17   30    9 o   30.332   0.5179  929.854   31.413  930.815   44.074  928.862   44.783   30.350   0.7261   30.313   0.7387 0.3736305E-01 1.035778 
1 1 1  -17   30   10 o   7.5717   0.7016   59.952   10.340   71.625   14.166   46.645   15.125   8.4013   0.8431   6.7421   1.1217 1.659177 1.403217 
1 1 1  -17   30   11 o   11.270   0.5301  128.133   11.925  121.769   16.245  135.567   17.559   10.970   0.7405   11.571   0.7588 -0.6013985 1.060191 
1 1 1  -17   30   12 o   24.372   0.4870  601.269   23.685  615.020   32.638  585.969   34.426   24.677   0.6613   24.068   0.7152 0.6099224 0.9740703 
1 1 1  -17   30   13 o   4.4243   0.9452   19.707   9.0479   15.016   11.744   26.558   14.192   3.8829   1.2923   4.9657   1.3796 -1.082799 1.890354 
1 1 1  -17   30   14 o   14.416   0.5058  209.955   14.534  205.187   19.666  215.692   21.574   14.242   0.6904   14.590   0.7393 -0.3477650 1.011602 
1 1 1  -17   30   15 o   9.3664   0.6078   89.553   11.177   90.420   14.530   88.296   17.490   9.4390   0.7697   9.2938   0.9410 0.1451578 1.215675 
1 1 1  -17   30   16 o   6.6464   0.7551   43.996   9.6075   35.084   12.200   58.546   15.589   5.7449   1.1019   7.5480   1.0327 -1.803094 1.510155 
1 1 1  -17   30   17 f   20.040   0.4730  404.070   18.896  377.033   25.490  437.053   28.153   19.303   0.6603   20.776   0.6775 -1.473289 0.9460362 
1 1 1  -17   30   18 o   8.2569   0.6215   68.028   10.106   60.513   12.980   79.594   16.104   7.6994   0.8429   8.8145   0.9135 -1.115178 1.242945 
1 1 1  -17   30   19 o   6.9669   0.7104   49.837   9.5973   49.154   12.140   50.975   15.673   6.9289   0.8760   7.0049   1.1187 -0.7594252E-01 1.420867 
1 1 1  -17   30   20 o   27.316   0.5027  756.531   27.424  727.492   37.539  789.767   40.161   26.761   0.7014   27.871   0.7205 -1.109924 1.005483 
1 1 1  -17   30   21 o   11.394   0.5466  132.045   12.344  129.649   16.329  135.239   18.855   11.288   0.7233   11.500   0.8198 -0.2125492 1.093275 
1 1 1  -17   30   22 o   20.193   0.5028  415.954   20.264  435.524   28.242  395.188   29.092   20.698   0.6822   19.688   0.7388 1.009520 1.005630 
1 1 1  -17   30   23 o   8.6040   0.9136   82.793   13.781   71.346   24.408   88.151   16.698   7.9620   1.5884   9.2459   0.9030 -1.283987 1.827151 
1 1 1  -17   30   24 o   8.8035   0.8001   81.864   13.547   80.517   22.288   82.653   17.059   8.6825   1.2835   8.9245   0.9558 -0.2420197 1.600263 
1 1 1  -17   30   25 o   5.2714   1.1664   31.641   13.639   32.941   19.971   30.506   18.673   5.3606   1.6769   5.1821   1.6216 0.1784840 2.332719 
1 1 1  -17   30   26 o   3.1957   0.9402   3.0908   10.514   11.053   13.543  -8.9879   16.681   3.5719   1.3632   2.8196   1.2951 0.7523694 1.880352 
1 1 1  -17   30   27 o   5.6874   1.3226   36.760   14.760   36.760   14.760   0.0000   0.0000   5.6874   1.3226  ?   ?       ?      ? 
1 1 1  -17   30   28 o   13.101   0.7729  177.756   20.251  177.756   20.251   0.0000   0.0000   13.101   0.7729  ?   ?       ?      ? 
1 1 1  -17   30   29 o   3.2226   1.3187   6.3777   13.516   6.3777   13.516   0.0000   0.0000   3.2226   1.3187  ?   ?       ?      ? 
1 1 1  -17   30   30 o   3.5844   1.3818   11.839   14.007   11.839   14.007   0.0000   0.0000   3.5844   1.3818  ?   ?       ?      ? 
1 1 1  -17   30   31 o   6.7230   0.9715   55.305   12.395   63.605   15.815   42.091   19.956   7.6611   1.0322   5.7849   1.6461 1.876239 1.942980 
1 1 1  -17   30   32 o   8.6394   0.9586   87.890   15.973   80.109   23.526   94.544   21.756   8.1089   1.5061   9.1698   1.1863 -1.060853 1.917184 
1 1 1  -17   31    1 o   16.582   0.6031  285.649   19.229  304.733   24.576  255.520   30.879   17.355   0.7080   15.810   0.9766 1.545465 1.206235 
1 1 1  -17   31    2 o   7.4035   0.9160   55.458   12.663   50.255   15.500   65.902   21.961   6.9898   1.1087   7.8171   1.4583 -0.8273373 1.831917 
1 1 1  -17   31    3 o   14.629   0.5287  216.802   15.466  222.856   21.938  210.819   21.808   14.834   0.7394   14.424   0.7560 0.4102736 1.057471 
1 1 1  -17   31    4 o   4.6745   0.9862   22.784   10.005   17.887   13.611   28.542   14.759   4.2089   1.3908   5.1400   1.3985 -0.9310346 1.972323 
1 1 1  -17   31    5 o   16.911   0.5106  289.208   17.259  280.505   23.939  298.628   24.906   16.648   0.7190   17.175   0.7251 -0.5276146 1.021120 
1 1 1  -17   31    6 o   12.072   0.5430  147.743   13.108  142.918   18.403  152.711   18.675   11.871   0.7751   12.274   0.7607 -0.4031210 1.086072 
1 1 1  -17   31    7 o   12.874   0.5353  167.890   13.775  164.230   19.095  171.862   19.892   12.730   0.7500   13.019   0.7640 -0.2891655 1.070585 
1 1 1  -17   31    8 o   17.715   0.4901  317.660   17.351  326.734   24.373  308.334   24.708   17.976   0.6779   17.454   0.7078 0.5221424 0.9801006 
1 1 1  -17   31    9 o   23.529   0.4912  560.403   23.105  570.127   32.414  550.359   32.943   23.741   0.6827   23.317   0.7064 0.4246292 0.9823798 
1 1 1  -17   31   10 o   6.5253   0.7553   44.626   9.5488   46.474   12.887   42.376   14.219   6.7402   0.9560   6.3105   1.1697 0.4296684 1.510659 
1 1 1  -17   31   11 o   24.902   0.4934  628.877   24.529  649.191   34.016  606.874   35.402   25.333   0.6714   24.471   0.7233 0.8620110 0.9868941 
1 1 1  -17   31   12 o   20.676   0.4777  431.778   19.716  419.801   26.933  445.608   28.941   20.373   0.6610   20.979   0.6898 -0.6062851 0.9553713 
1 1 1  -17   31   13 o   8.0027   0.6302   65.907   9.9844   69.635   13.454   61.337   14.897   8.2706   0.8133   7.7348   0.9630 0.5358367 1.260482 
1 1 1  -17   31   14 o   24.738   0.4934  622.273   24.332  650.247   33.615  591.480   35.267   25.341   0.6633   24.136   0.7306 1.204269 0.9867402 
1 1 1  -17   31   15 o   14.638   0.4997  218.064   14.491  221.736   19.309  213.330   21.926   14.796   0.6525   14.481   0.7571 0.3149872 0.9994583 
1 1 1  -17   31   16 o   21.218   0.4844  455.148   20.513  430.557   27.939  483.902   30.212   20.601   0.6781   21.834   0.6919 -1.232618 0.9687464 
1 1 1  -17   31   17 o   9.5197   0.5766   89.412   10.788   73.188   13.875  114.218   17.156   8.4637   0.8197   10.576   0.8111 -2.111895 1.153165 
1 1 1  -17   31   18 o   17.647   0.4937  316.675   17.379  319.146   23.786  313.845   25.452   17.732   0.6707   17.562   0.7246 0.1696320 0.9874206 
1 1 1  -17   31   19 o   2.9132   0.8688   1.9338   8.6583   0.2607   12.890   3.3094   11.688   2.8849   1.2400   2.9415   1.2174 -0.5666018E-01 1.737658 
1 1 1  -17   31   20 o   2.9195   0.8767   0.5436   9.1112  -4.7320   12.913   5.7742   12.858   2.6324   1.1813   3.2065   1.2958 -0.5740080 1.753418 
1 1 1  -17   31   21 o   21.837   0.5000  486.796   21.808  498.460   30.342  474.331   31.367   22.120   0.6858   21.553   0.7277 0.5668907 0.9999341 
1 1 1  -17   31   22 o   14.763   0.6569  229.173   18.322  215.480   30.954  236.558   22.732   14.326   1.0803   15.200   0.7478 -0.8734999 1.313854 
1 1 1  -17   31   23 o   9.4235   0.7266   88.450   13.333  117.635   22.074   71.684   16.730   10.578   1.0434   8.2694   1.0116 2.308312 1.453246 
1 1 1  -17   31   24 o   5.4965   1.0533   34.740   11.558   35.432   19.347   34.355   14.412   5.4856   1.6381   5.5074   1.3246 -0.2179480E-01 2.106684 
1 1 1  -17   31   25 o   5.4882   1.6071   35.655   18.769   0.0000   0.0000   35.655   18.769  ?   ?    5.4882   1.6071      ?      ? 
1 1 1  -17   31   26 o   9.4242   0.7807   99.201   13.690  109.045   17.161   81.978   22.700   10.230   0.8388   8.6187   1.3169 1.610982 1.561353 
1 1 1  -17   31   27 o   6.7769   0.8876   48.321   11.514   33.535   14.624   72.434   18.674   5.3806   1.3587   8.1732   1.1424 -2.792565 1.775111 
1 1 1  -17   31   28 o   11.736   0.7759  143.733   18.212  143.733   18.212   0.0000   0.0000   11.736   0.7759  ?   ?       ?      ? 
1 1 1  -17   31   29 o   3.0139   0.9826  -3.3481   11.619   1.4312   12.680 -28.3735   29.016   2.8344   1.2241   3.1934   1.5374 -0.3589742 1.965197 
1 1 1  -17   31   30 o   5.7224   1.0608   48.330   13.571   57.878   15.115   8.6200   30.824   7.2786   1.0383   4.1662   1.8502 3.112357 2.121626 
1 1 1  -17   31   31 o   12.854   0.8174  176.083   18.307  166.368   21.064  206.078   37.012   12.496   0.8428   13.211   1.4008 -0.7152233 1.634769 
1 1 1  -17   32    1 o   3.9642   0.9328   14.072   10.585   26.996   12.856 -13.1234   18.649   4.9925   1.2812   2.9359   1.3561 2.056610 1.865545 
1 1 1  -17   32    2 o   3.9868   1.0902   11.251   11.191   9.5778   13.053   15.895   21.743   3.5134   1.3389   4.4602   1.7210 -0.9467745 2.180497 
1 1 1  -17   32    3 o   8.8176   0.6458   79.548   11.366   80.324   15.639   78.679   16.546   8.8698   0.8816   8.7654   0.9438 0.1044445 1.291511 
1 1 1  -17   32    4 o   4.3324   0.9662   19.578   9.3088   19.028   12.434   20.279   14.041   4.2565   1.3218   4.4083   1.4095 -0.1517558 1.932328 
1 1 1  -17   32    5 o   6.6685   0.7775   47.044   10.012   40.946   14.530   52.558   13.816   6.1776   1.2193   7.1593   0.9649 -0.9817529 1.554906 
1 1 1  -17   32    6 o   12.741   0.5288  164.580   13.459  176.623   19.418  153.447   18.670   13.192   0.7360   12.290   0.7596 0.9017897 1.057664 
1 1 1  -17   32    7 o   9.6121   0.5887   94.317   11.302   98.704   15.852   89.781   16.118   9.8457   0.8050   9.3785   0.8593 0.4672241 1.177462 
1 1 1  -17   32    8 o   3.0199   0.8406   2.3001   8.5852   13.177   11.227 -13.0152   13.322   3.6782   1.2634   2.3616   1.1090 1.316636 1.681154 
1 1 1  -17   32    9 o   21.779   0.4844  480.868   21.091  478.306   29.379  483.593   30.296   21.723   0.6762   21.835   0.6938 -0.1120377 0.9687907 
1 1 1  -17   32   10 o   12.155   0.5199  151.509   12.507  162.296   16.921  138.521   18.567   12.654   0.6686   11.657   0.7964 0.9962645 1.039842 
1 1 1  -17   32   11 o   13.860   0.4916  195.218   13.582  197.875   18.556  192.152   19.935   13.971   0.6641   13.750   0.7249 0.2213936 0.9831196 
1 1 1  -17   32   12 f   13.722   0.4982  191.635   13.603  195.293   18.440  187.269   20.147   13.878   0.6644   13.566   0.7425 0.3114538 0.9963787 
1 1 1  -17   32   13 o   5.6242   0.8457   34.227   9.2289   38.815   13.188   29.823   12.920   6.0171   1.1375   5.2313   1.2516 0.7858548 1.691313 
1 1 1  -17   32   14 o   3.3955   0.8446   10.982   7.2126   13.786   9.0673   6.1506   11.902   3.6338   1.1288   3.1572   1.2567 0.4765635 1.689222 
1 1 1  -17   32   15 o   9.4825   0.6123   92.195   11.587  100.655   16.617   84.189   16.165   9.9133   0.8381   9.0518   0.8929 0.8614883 1.224640 
1 1 1  -17   32   16 o   9.1026   0.6487   85.346   11.806   86.268   16.934   84.474   16.468   9.1481   0.9255   9.0572   0.9091 0.9087181E-01 1.297341 
1 1 1  -17   32   17 o   13.461   0.5328  185.338   14.313  190.031   19.781  180.180   20.736   13.651   0.7245   13.271   0.7812 0.3794804 1.065508 
1 1 1  -17   32   18 o   3.6633   0.9248   10.973   9.0892   2.5911   12.442   20.566   13.310   2.9620   1.2432   4.3646   1.3696 -1.402667 1.849687 
1 1 1  -17   32   19 o   15.423   0.5097  242.606   15.700  234.257   21.536  252.078   22.938   15.144   0.7110   15.701   0.7305 -0.5563498 1.019384 
1 1 1  -17   32   20 f   11.854   0.5611  145.725   13.153  168.868   18.499  122.065   18.705   12.843   0.7202   10.866   0.8607 1.977767 1.122276 
1 1 1  -17   32   21 o   7.8151   0.8960   68.275   12.722   62.287   21.625   71.445   15.732   7.3675   1.5181   8.2627   0.9520 -0.8952150 1.791903 
1 1 1  -17   32   22 f   5.2979   1.0010   29.255   11.342   50.837   18.122   15.358   14.542   6.6742   1.4022   3.9216   1.4289 2.752633 2.001926 
1 1 1  -17   32   23 o   7.4488   0.9325   64.237   12.698   53.668   21.079   70.257   15.908   6.7373   1.5899   8.1602   0.9747 -1.422940 1.864957 
1 1 1  -17   32   24 o   7.2570   0.8947   56.954   12.167   64.046   20.653   53.184   15.057   7.4613   1.4361   7.0526   1.0675 0.4086437 1.789403 
1 1 1  -17   32   25 o   13.705   0.6630  203.263   16.916  212.920   20.827  184.544   28.997   14.345   0.7259   13.065   1.1097 1.279727 1.326032 
1 1 1  -17   32   26 o   10.846   0.7249  131.062   14.538  140.755   17.976  112.736   24.716   11.613   0.7740   10.080   1.2260 1.533422 1.449895 
1 1 1  -17   32   27 o   10.918   0.6919  128.417   14.226  129.373   17.511  126.561   24.396   11.110   0.7881   10.725   1.1373 0.3848372 1.383707 
1 1 1  -17   32   28 o   14.457   0.5487  219.811   15.806  220.815   21.489  218.628   23.330   14.526   0.7397   14.389   0.8107 0.1363659 1.097430 
1 1 1  -17   32   29 o   6.4180   1.2162   51.522   14.020   49.288   15.795   59.818   30.437   6.4885   1.2626   6.3474   2.0790 0.1410918 2.432367 
1 1 1  -17   33    1 o   9.9113   0.7550   99.282   14.176   94.079   17.268  110.035   24.827   9.5739   0.9018   10.249   1.2112 -0.6747417 1.510082 
1 1 1  -17   33    2 o   10.384   0.6028  110.747   12.472  117.666   17.307  103.271   17.990   10.735   0.8061   10.033   0.8966 0.7025690 1.205654 
1 1 1  -17   33    3 o   7.1598   0.7483   53.053   10.708   50.512   14.866   55.792   15.435   6.9804   1.0649   7.3393   1.0516 -0.3589287 1.496558 
1 1 1  -17   33    4 o   19.172   0.4897  373.212   18.767  374.699   27.026  371.828   26.080   19.204   0.7037   19.139   0.6813 0.6427765E-01 0.9794543 
1 1 1  -17   33    5 o   10.674   0.5684  117.144   12.045  104.841   17.432  128.386   16.663   10.118   0.8614   11.231   0.7419 -1.112845 1.136854 
1 1 1  -17   33    6 o   3.6217   0.8555   10.141   8.3268   23.143   12.042  -1.7725   11.527   4.6147   1.2664   2.6286   1.1507 1.986129 1.711066 
1 1 1  -17   33    7 o   10.915   0.5519  121.950   12.001  132.568   16.833  110.974   17.114   11.412   0.7375   10.419   0.8213 0.9927483 1.103856 
1 1 1  -17   33    8 o   11.039   0.5691  124.156   12.475  145.486   18.167  105.121   17.162   11.946   0.7603   10.132   0.8469 1.814802 1.138171 
1 1 1  -17   33    9 o   11.116   0.5490  126.067   12.191  134.470   17.412  117.986   17.075   11.484   0.7581   10.747   0.7944 0.7370539 1.098069 
1 1 1  -17   33   10 f   2.5857   0.8178  -4.2387   8.6704  -3.9288   11.967  -4.5811   12.580   2.5655   1.1452   2.6058   1.1679 -0.4027748E-01 1.635669 
1 1 1  -17   33   11 o   3.8017   0.9457   14.025   8.9086   14.104   12.132   13.933   13.123   3.7837   1.3126   3.8196   1.3618 -0.3586674E-01 1.891418 
1 1 1  -17   33   12 f   7.6148   0.7486   65.061   10.136   91.468   14.060   36.495   14.624   9.4681   0.7425   5.7614   1.3000 3.706702 1.497128 
1 1 1  -17   33   13 o   3.5195   0.8798   11.832   7.7625   13.406   10.634   10.037   11.357   3.6451   1.2298   3.3940   1.2584 0.2510638 1.759553 
1 1 1  -17   33   14 o   7.9324   0.6133   64.137   9.6709   55.629   13.002   74.673   14.469   7.3449   0.8851   8.5200   0.8491 -1.175103 1.226534 
1 1 1  -17   33   15 o   9.2777   0.6256   88.619   11.581   92.574   17.093   85.263   15.747   9.4623   0.9032   9.0931   0.8659 0.3692579 1.251212 
1 1 1  -17   33   16 o   13.048   0.5219  174.618   13.594  183.356   19.014  165.482   19.442   13.394   0.7098   12.702   0.7653 0.6918459 1.043792 
1 1 1  -17   33   17 f   7.8932   0.6818   65.781   10.600   54.232   15.207   76.697   14.784   7.1769   1.0595   8.6094   0.8586 -1.432537 1.363678 
1 1 1  -17   33   18 o   8.1894   0.6533   69.767   10.634   59.808   14.596   81.035   15.526   7.5525   0.9663   8.8263   0.8795 -1.273790 1.306642 
1 1 1  -17   33   19 o   3.7139   0.9288   12.832   9.0986   20.919   12.936   4.9142   12.800   4.3302   1.3488   3.0977   1.2773 1.232494 1.857600 
1 1 1  -17   33   20 o   7.9830   0.6837   67.519   10.847   72.927   14.998   61.588   15.706   8.3479   0.8983   7.6181   1.0309 0.7298121 1.367344 
1 1 1  -17   33   21 o   8.7404   0.8264   87.229   12.919   70.444   21.536   96.664   16.147   7.8488   1.4244   9.6320   0.8382 -1.783200 1.652726 
1 1 1  -17   33   22 o   10.947   0.6849  126.052   14.382  130.151   24.091  123.782   17.926   10.999   1.0952   10.895   0.8227 0.1038599 1.369747 
1 1 1  -17   33   23 f   5.0768   1.0002   32.090   11.030   18.894   18.377   39.521   13.791   4.2419   1.5952   5.9118   1.2072 -1.669820 2.000488 
1 1 1  -17   33   24 o   9.9203   0.8262  108.387   16.360  117.364   23.451   99.876   22.835   10.348   1.1332   9.4930   1.2027 0.8545094 1.652455 
1 1 1  -17   33   25 o   5.4377   0.9504   37.497   10.979   47.447   13.769   20.128   18.192   6.6115   1.0413   4.2639   1.5903 2.347552 1.900879 
1 1 1  -17   33   26 f   5.0157   0.9412   26.914   10.370   11.945   13.321   49.938   16.521   3.5133   1.3493   6.5181   1.3127 -3.004839 1.882492 
1 1 1  -17   33   27 f   5.7066   0.9542   42.245   11.615   56.431   15.003   21.023   18.350   7.1591   1.0478   4.2541   1.5951 2.905034 1.908495 
1 1 1  -17   34    1 o   5.3016   1.1030   29.029   11.554   25.163   13.640   38.854   21.742   4.7778   1.3614   5.8255   1.7359 -1.047737 2.206062 
1 1 1  -17   34    2 o   9.0204   0.6504   84.604   11.642   91.929   16.020   76.407   16.946   9.4587   0.8468   8.5820   0.9873 0.8766241 1.300740 
1 1 1  -17   34    3 o   7.4571   0.7401   57.576   10.996   62.183   16.459   53.863   14.777   7.7192   1.0661   7.1951   1.0269 0.5240555 1.480258 
1 1 1  -17   34    4 o   17.449   0.5092  310.745   17.717  307.924   26.017  313.184   24.194   17.361   0.7493   17.537   0.6898 -0.1759377 1.018436 
1 1 1  -17   34    5 o   6.3843   0.8263   42.885   10.264   52.019   15.527   35.798   13.678   7.0487   1.1014   5.7199   1.2320 1.328767 1.652607 
1 1 1  -17   34    6 o   19.919   0.4953  404.063   19.713  411.806   28.605  397.060   27.205   20.095   0.7117   19.744   0.6889 0.3509445 0.9905726 
1 1 1  -17   34    7 o   5.6863   0.8790   35.716   9.6715   33.211   14.537   37.705   12.955   5.4694   1.3396   5.9033   1.1385 -0.4339089 1.758022 
1 1 1  -17   34    8 o   2.9623   0.8675   2.0676   8.5144   8.5905   12.962  -2.8828   11.292   3.3959   1.3236   2.5287   1.1216 0.8672004 1.734920 
1 1 1  -17   34    9 o   14.281   0.5056  208.497   14.411  224.229   20.408  192.850   20.352   14.830   0.6881   13.732   0.7411 1.097807 1.011232 
1 1 1  -17   34   10 o   9.5897   0.5767   95.026   10.991  105.608   15.412   84.074   15.679   10.153   0.7590   9.0260   0.8685 1.127376 1.153405 
1 1 1  -17   34   11 f   11.238   0.5505  131.276   12.191  151.937   16.928  109.018   17.570   12.198   0.6939   10.278   0.8548 1.920351 1.100937 
1 1 1  -17   34   12 o   5.1625   0.8842   30.048   9.1249   35.621   12.450   23.580   13.413   5.7177   1.1288   4.6073   1.3612 1.110447 1.768343 
1 1 1  -17   34   13 o   6.5145   0.6635   41.938   8.4133   33.690   10.560   56.268   13.920   5.6864   0.9286   7.3426   0.9479 -1.656216 1.326942 
1 1 1  -17   34   14 o   4.4331   0.9326   21.858   8.8634   23.226   13.026   20.678   12.095   4.5504   1.3406   4.3158   1.2967 0.2346158 1.865104 
1 1 1  -17   34   15 o   5.2489   0.8545   30.318   9.3159   44.257   13.464   17.517   12.903   6.4612   1.0419   4.0367   1.3547 2.424511 1.709084 
1 1 1  -17   34   16 o   5.0804   0.8655   28.546   8.9800   41.132   13.241   17.826   12.219   6.1191   1.1233   4.0417   1.3170 2.077386 1.730983 
1 1 1  -17   34   17 o   8.2281   0.6553   71.359   10.726   67.691   15.726   74.549   14.667   8.0054   0.9822   8.4507   0.8678 -0.4452887 1.310680 
1 1 1  -17   34   18 o   5.2173   0.9138   30.773   9.4910   35.263   14.006   26.960   12.906   5.5728   1.2832   4.8619   1.3015 0.7108636 1.827668 
1 1 1  -17   34   19 o   6.0197   0.8009   39.760   9.3350   28.721   12.802   52.294   13.641   5.0149   1.2739   7.0245   0.9710 -2.009551 1.601762 
1 1 1  -17   34   20 o   11.270   0.7098  141.583   15.075  112.291   24.015  160.629   19.365   10.121   1.1864   12.419   0.7797 -2.297371 1.419624 
1 1 1  -17   34   21 o   10.561   0.6958  121.590   14.033  111.030   22.879  127.958   17.767   10.069   1.1361   11.052   0.8038 -0.9826527 1.391697 
1 1 1  -17   34   22 o   6.4801   0.9453   49.257   11.600   45.363   19.153   51.512   14.577   6.0743   1.5664   6.8859   1.0584 -0.8116555 1.890505 
1 1 1  -17   34   23 o   5.6953   1.0057   38.332   11.540   49.985   17.360   29.106   15.446   6.4941   1.3792   4.8965   1.4641 1.597612 2.011370 
1 1 1  -17   34   24 o   6.3208   0.9354   47.297   11.220   48.492   14.062   45.204   18.613   6.6372   1.0594   6.0044   1.5419 0.6327176 1.870778 
1 1 1  -17   35    1 o   4.0573   1.0835   12.449   12.189   3.9500   15.636   25.615   19.461   3.2980   1.3894   4.8166   1.6629 -1.518626 2.166969 
1 1 1  -17   35    2 o   3.8733   0.9306   14.171   8.8174   22.944   13.609   7.8236   11.576   4.5369   1.3783   3.2096   1.2509 1.327235 1.861263 
1 1 1  -17   35    3 o   3.2659   0.9014   4.9738   10.178 -30.6635   20.568   16.531   11.713   2.5942   1.2598   3.9376   1.2897 -1.343440 1.802896 
1 1 1  -17   35    4 o   3.0583   0.9646  -4.1254   10.512   4.3709   20.597  -7.1183   12.225   3.6910   1.5764   2.4255   1.1121 1.265486 1.929216 
1 1 1  -17   35    5 o   14.270   0.5173  209.215   14.735  207.921   21.466  210.368   20.264   14.216   0.7550   14.324   0.7073 -0.1079140 1.034552 
1 1 1  -17   35    6 o   4.2903   0.9727   19.926   9.4678   23.671   14.015   16.781   12.841   4.5939   1.3993   3.9866   1.3514 0.6072922 1.945375 
1 1 1  -17   35    7 o   4.2705   0.9645   20.051   9.3402   17.773   13.332   22.247   13.089   4.0797   1.3771   4.4614   1.3509 -0.3817158 1.929015 
1 1 1  -17   35    8 o   11.566   0.5392  137.855   12.449  149.387   17.872  126.985   17.351   12.044   0.7419   11.087   0.7825 0.9577265 1.078322 
1 1 1  -17   35    9 o   8.9886   0.5866   83.909   10.506   93.350   15.022   74.872   14.697   9.4988   0.7907   8.4783   0.8668 1.020432 1.173269 
1 1 1  -17   35   10 o   2.9780   0.8047   2.3906   7.7415   15.757   11.258  -9.6004   10.663   3.8339   1.2648   2.1221   0.9952 1.711819 1.609374 
1 1 1  -17   35   11 o   7.0826   0.6658   52.808   9.3983   57.557   13.281   48.044   13.301   7.4186   0.8951   6.7465   0.9858 0.6720948 1.331544 
1 1 1  -17   35   12 o   4.9338   0.7990   27.851   7.8513   33.093   10.171   20.120   12.351   5.6209   0.9047   4.2468   1.3172 1.374122 1.597957 
1 1 1  -17   35   13 o   5.1534   0.9855   21.163   10.214   9.2735   11.784   57.061   20.477   3.3089   1.2695   6.9979   1.5076 -3.688981 1.970909 
1 1 1  -17   35   14 o   9.5191   0.7617   97.115   12.728   97.350   14.876   96.472   24.592   9.6950   0.7672   9.3432   1.3160 0.3517475 1.523311 
1 1 1  -17   35   15 o   6.6564   0.9953   53.280   11.679   56.592   13.678   44.369   22.438   7.3240   0.9338   5.9889   1.7581 1.335124 1.990668 
1 1 1  -17   35   16 o   2.6915   0.8187   1.0284   7.8264   1.5493   12.322   0.6761   10.133   2.8305   1.2143   2.5525   1.0983 0.2779896 1.637332 
1 1 1  -17   35   17 o   5.8541   0.8154   38.110   9.1654   42.564   13.825   34.618   12.242   6.1570   1.1654   5.5513   1.1408 0.6057062 1.630822 
1 1 1  -17   35   18 o   8.1063   0.9374   68.332   12.755   89.579   26.726   62.065   14.515   8.5891   1.6151   7.6236   0.9520 0.9655142 1.874799 
1 1 1  -17   35   19 o   4.5820   1.0345   22.127   9.5227   32.280   19.414   18.910   10.928   5.0969   1.6599   4.0671   1.2349 1.029817 2.068919 
1 1 1  -17   35   20 o   3.3576   1.2147   11.513   10.482   0.0000   0.0000   11.513   10.482  ?   ?    3.3576   1.2147      ?      ? 
1 1 1  -17   35   21 o   4.7485   0.9744   27.885   10.092   20.227   15.608   33.387   13.230   4.1719   1.4854   5.3251   1.2616 -1.153244 1.948856 
1 1 1  -17   35   22 o   7.9293   0.8578   73.887   12.463   63.676   20.254   80.110   15.812   7.2356   1.4501   8.6229   0.9168 -1.387331 1.715623 
1 1 1  -17   36    1 o   3.7881   0.9493   14.614   8.8508   15.574   14.164   13.999   11.337   3.9074   1.4122   3.6688   1.2691 0.2386103 1.898660 
1 1 1  -17   36    2 o   4.2886   0.9226   19.643   8.7621   27.975   13.426   13.462   11.564   4.9453   1.3290   3.6318   1.2801 1.313485 1.845238 
1 1 1  -17   36    3 o   6.1546   0.8332   41.268   9.7303   46.695   15.466   37.713   12.518   6.4582   1.2425   5.8509   1.1104 0.6073070 1.666378 
1 1 1  -17   36    4 o   3.9895   0.9091   17.665   8.7282   8.6582   13.941   23.472   11.194   3.4123   1.3595   4.5667   1.2072 -1.154413 1.818128 
1 1 1  -17   36    5 o   3.3162   0.9132   8.7579   8.5712   10.124   13.597   7.8570   11.041   3.4862   1.3565   3.1461   1.2229 0.3400888 1.826380 
1 1 1  -17   36    6 f   13.428   0.5192  185.582   13.918  201.109   20.304  171.820   19.115   13.960   0.7272   12.895   0.7412 1.064228 1.038347 
1 1 1  -17   36    7 o   10.787   0.5540  120.917   11.928  116.080   17.160  125.438   16.592   10.563   0.8123   11.010   0.7535 -0.4473829 1.107941 
1 1 1  -17   36    8 o   7.5746   0.7159   63.142   10.044   83.550   14.191   42.657   14.218   8.9678   0.7912   6.1814   1.1933 2.786383 1.431786 
1 1 1  -17   36    9 o   4.2181   0.9195   20.003   8.5151   19.499   11.686   20.575   12.433   4.1669   1.2794   4.2692   1.3211 -0.1023669 1.839060 
1 1 1  -17   36   10 o   6.5108   0.7085   44.969   9.1988   40.534   12.595   50.039   13.467   6.1600   1.0223   6.8615   0.9813 -0.7014365 1.417091 
1 1 1  -17   36   11 o   3.7000   0.8193   11.952   7.9171  -0.8667   10.788   26.916   11.655   2.5341   1.1111   4.8658   1.2042 -2.331746 1.638515 
1 1 1  -17   36   12 o   8.5288   0.5895   78.008   9.7961   91.539   13.360   62.276   14.406   9.4016   0.7105   7.6560   0.9409 1.745555 1.179011 
1 1 1  -17   36   13 o   4.1456   0.8369   18.576   8.1052   30.868   11.602   6.8595   11.328   5.2275   1.1417   3.0638   1.2239 2.163778 1.673751 
1 1 1  -17   36   14 o   3.8872   0.8568   16.642   7.7131   23.191   10.920   10.121   10.896   4.4969   1.1941   3.2774   1.2291 1.219548 1.713641 
1 1 1  -17   36   15 o   4.1372   0.9602   20.962   9.9606   27.150   11.314  -0.3605   21.002   4.8694   1.1752   3.4051   1.5188 1.464245 1.920337 
1 1 1  -17   36   16 o   6.3473   1.2565   51.466   16.655   64.579   25.237   41.348   22.169   7.0548   1.7867   5.6398   1.7672 1.415038 2.513027 
1 1 1  -17   36   17 o   9.6880   0.9723  108.915   18.750  111.350   27.963  106.925   25.274   9.7228   1.4380   9.6533   1.3091 0.6943607E-01 1.944629 
1 1 1  -17   36   18 o   3.8972   1.1636   11.756   15.650   7.1008   23.497   15.468   20.981   3.7692   1.6466   4.0252   1.6446 -0.2560060 2.327234 
1 1 1  -17   37    1 o   15.188   0.5070  236.990   15.308  263.921   23.278  216.472   20.319   15.930   0.7307   14.447   0.7032 1.482296 1.014079 
1 1 1  -17   37    2 o   4.6220   0.9508   24.356   9.1218   28.405   14.785   21.868   11.591   4.8880   1.4249   4.3559   1.2593 0.5320530 1.901599 
1 1 1  -17   37    3 o   3.5526   0.9228   12.758   8.4672   10.822   14.139   13.840   10.573   3.5176   1.3793   3.5877   1.2262 -0.7008076E-01 1.845532 
1 1 1  -17   37    4 o   9.6860   0.5828   97.227   11.202  115.462   16.930   83.029   14.939   10.492   0.8068   8.8796   0.8412 1.612839 1.165545 
1 1 1  -17   37    5 o   10.702   0.5647  118.226   11.957  145.236   18.055   97.127   15.957   11.794   0.7654   9.6091   0.8303 2.184981 1.129313 
1 1 1  -17   37    6 o   3.8099   0.8971   14.464   8.2357   24.044   12.861   7.8059   10.722   4.5369   1.3308   3.0830   1.2032 1.453858 1.794116 
1 1 1  -17   37    7 o   2.7840   0.8101   3.7672   7.4833  -1.9759   11.614   7.8436   9.7851   2.5512   1.1342   3.0168   1.1570 -0.4655669 1.620201 
1 1 1  -17   37    8 o   5.0889   0.7931   28.919   8.5376   47.486   12.457   12.473   11.724   6.6704   0.9338   3.5075   1.2822 3.162895 1.586201 
1 1 1  -17   37    9 o   2.7990   0.8046   3.1537   7.3992   10.230   10.771  -3.1699   10.182   3.2730   1.2231   2.3251   1.0457 0.9479733 1.609172 
1 1 1  -17   37   10 o   9.1742   0.5625   88.775   10.269   97.050   14.378   80.157   14.673   9.6392   0.7458   8.7092   0.8424 0.9299784 1.125084 
1 1 1  -17   37   11 o   4.8235   0.7581   25.094   7.0561   19.316   9.0261   34.174   11.315   4.1248   1.0810   5.5222   1.0631 -1.397423 1.516162 
1 1 1  -17   37   12 o   3.1504   0.8465   8.8628   7.4886   12.411   10.614   5.3465   10.567   3.4321   1.2246   2.8687   1.1690 0.5634329 1.693032 
1 1 1  -17   37   13 o   3.8737   1.0215   10.726   9.4832   30.757   19.679   4.6666   10.823   4.9103   1.6729   2.8371   1.1726 2.073157 2.042948 
1 1 1  -17   37   14 o   12.054   0.6679  144.027   15.159  199.234   27.747  120.538   18.099   13.476   1.0295   10.632   0.8512 2.844185 1.335791 
1 1 1  -17   38    1 o   4.1198   0.9136   20.933   9.3322   28.412   11.368   5.4724   16.344   4.9468   1.1677   3.2929   1.4053 1.653862 1.827111 
1 1 1  -17   38    2 o   3.2628   0.9199   9.0331   9.0011   12.127   10.856   2.2262   16.103   3.4044   1.2354   3.1212   1.3633 0.2832186 1.839835 
1 1 1  -17   38    3 o   4.4463   0.9149   16.670   9.2558   4.1122   11.145   44.582   16.616   2.8253   1.1806   6.0672   1.3981 -3.241889 1.829865 
1 1 1  -17   38    4 o   4.8933   0.9801   27.649   9.3320   25.487   11.028   33.103   17.515   4.6755   1.1794   5.1112   1.5658 -0.4356995 1.960272 
1 1 1  -17   38    5 o   3.8737   0.9698   16.984   8.9665   18.149   10.464   13.765   17.393   3.9553   1.2100   3.7921   1.5160 0.1631365 1.939676 
1 1 1  -17   38    6 o   4.0425   0.8113   18.496   7.0700   12.618   9.6663   25.259   10.367   3.4045   1.1722   4.6804   1.1221 -1.275908 1.622659 
1 1 1  -17   38    7 o   4.2288   0.7992   21.284   7.3922   29.384   9.9457   11.286   11.050   5.1173   1.0076   3.3403   1.2407 1.777027 1.598301 
1 1 1  -16    0    1 o   29.008   1.0276  845.249   59.446   0.0000   0.0000  845.249   59.446   29.008   1.0276   29.008   1.0276 -0.000000 0.000000 
1 1 1  -16    0    2 o   21.897   0.9634  482.600   42.005   0.0000   0.0000  482.600   42.005   21.897   0.9634   21.897   0.9634 -0.000000 0.000000 
1 1 1  -16    0    3 o   2.5870   1.6086   4.2468   16.767   0.0000   0.0000   4.2468   16.767   2.5870   1.6086   2.5870   1.6086 -0.000000 0.000000 
1 1 1  -16    0    4 o   23.775   0.9697  568.451   45.934   0.0000   0.0000  568.451   45.934   23.775   0.9697   23.775   0.9697 -0.000000 0.000000 
1 1 1  -16    0    5 o   65.329   1.5909  4283.43  207.581   0.0000   0.0000  4283.43  207.581   65.329   1.5909   65.329   1.5909 -0.000000 0.000000 
1 1 1  -16    0    6 o   35.983   1.0856  1299.45   77.966   0.0000   0.0000  1299.45   77.966   35.983   1.0856   35.983   1.0856 -0.000000 0.000000 
1 1 1  -16    0    7 o  131.713   2.9329 17483.60  771.735   0.0000   0.0000 17483.60  771.735  131.713   2.9329  131.713   2.9329 -0.000000 0.000000 
1 1 1  -16    0    8 o   41.418   1.1554  1721.11   95.537   0.0000   0.0000  1721.11   95.537   41.418   1.1554   41.418   1.1554 -0.000000 0.000000 
1 1 1  -16    0    9 f   89.762   2.0568  8094.19  368.814   0.0000   0.0000  8094.19  368.814   89.762   2.0568   89.762   2.0568 -0.000000 0.000000 
1 1 1  -16    0   10 o   84.471   1.9463  7165.51  328.424   0.0000   0.0000  7165.51  328.424   84.471   1.9463   84.471   1.9463 -0.000000 0.000000 
1 1 1  -16    0   11 o   47.030   1.2300  2218.71  115.510   0.0000   0.0000  2218.71  115.510   47.030   1.2300   47.030   1.2300 -0.000000 0.000000 
1 1 1  -16    0   12 o   77.746   1.8224  6069.61  283.016  6069.61  283.016   0.0000   0.0000   77.746   1.8224   77.746   1.8224 -0.000000 0.000000 
1 1 1  -16    0   13 o   39.147   1.1232  1537.82   87.777  1537.82   87.777   0.0000   0.0000   39.147   1.1232   39.147   1.1232 -0.000000 0.000000 
1 1 1  -16    0   14 o   90.163   2.0668  8172.05  372.250  8172.05  372.250   0.0000   0.0000   90.163   2.0668   90.163   2.0668 -0.000000 0.000000 
1 1 1  -16    0   15 o   34.982   1.0532  1228.24   73.533  1228.24   73.533   0.0000   0.0000   34.982   1.0532   34.982   1.0532 -0.000000 0.000000 
1 1 1  -16    0   16 o  104.764   2.3624 11044.92  494.428 11044.92  494.428   0.0000   0.0000  104.764   2.3624  104.764   2.3624 -0.000000 0.000000 
1 1 1  -16    0   17 o   46.346   1.2272  2155.45  113.570  2155.45  113.570   0.0000   0.0000   46.346   1.2272   46.346   1.2272 -0.000000 0.000000 
1 1 1  -16    0   18 o   71.794   1.1884  5178.23  170.347  5402.76  242.240  4958.58  239.595   73.342   1.6533   70.247   1.7077 -0.000000 0.000000 
1 1 1  -16    0   19 o   14.585   0.6470  215.397   18.698  216.328   26.815  214.516   26.086   14.614   0.9260   14.556   0.9040 -0.000000 0.000000 
1 1 1  -16    0   20 o   86.528   1.3983  7533.73  241.680  7662.79  342.879  7406.29  340.706   87.269   1.9668   85.788   1.9882 -0.000000 0.000000 
1 1 1  -16    0   21 o   11.204   0.7122  128.402   15.640  137.559   22.729  120.166   21.555   11.595   0.9971   10.814   1.0173 -0.000000 0.000000 
1 1 1  -16    0   22 o   15.575   0.6319  245.373   19.520  254.100   27.500  236.510   27.713   15.861   0.8730   15.289   0.9138 -0.000000 0.000000 
1 1 1  -16    0   23 o   15.446   0.6307  241.076   19.321  253.085   27.750  229.776   26.918   15.824   0.8831   15.067   0.9006 -0.000000 0.000000 
1 1 1  -16    0   24 o   25.320   0.6436  644.583   32.493  651.079   46.217  638.233   45.692   25.446   0.9108   25.193   0.9095 -0.000000 0.000000 
1 1 1  -16    0   25 o   20.388   0.6253  418.860   25.379  405.952   35.926  431.720   35.858   20.070   0.8991   20.706   0.8694 -0.000000 0.000000 
1 1 1  -16    0   26 o   39.291   0.7731  1552.19   60.642  1570.80   86.007  1533.80   85.517   39.527   1.0898   39.056   1.0968 -0.000000 0.000000 
1 1 1  -16    0   27 o   2.1033   0.9681  -6.7646   10.818   6.9418   14.699 -22.9599   15.978   2.6090   1.5663   1.5977   1.1382 -0.000000 0.000000 
1 1 1  -16    0   28 f   33.904   0.7209  1156.54   48.780  1153.53   68.756  1159.58   69.218   33.860   1.0174   33.948   1.0216 -0.000000 0.000000 
1 1 1  -16    0   29 o   2.4947   1.1047   3.1583   11.330   0.7531   15.202   6.1634   16.992   2.2945   1.4696   2.6949   1.6498 -0.000000 0.000000 
1 1 1  -16    0   30 o   24.195   0.6492  589.937   31.292  596.865   43.654  582.616   44.877   24.345   0.8994   24.044   0.9364 -0.000000 0.000000 
1 1 1  -16    0   31 f   29.902   0.6913  900.804   41.221  907.756   57.492  893.449   59.134   30.025   0.9596   29.779   0.9954 -0.000000 0.000000 
1 1 1  -16    0   32 o   2.1648   0.9923  -4.7206   11.118   6.7192   14.662 -20.1982   17.054   2.5895   1.5594   1.7400   1.2275 -0.000000 0.000000 
1 1 1  -16    0   33 o   4.4894   1.3308   27.682   12.969   16.772   17.538   40.848   19.266   3.4078   1.8427   5.5711   1.9206 -0.000000 0.000000 
1 1 1  -16    0   34 o   25.097   0.6669  635.568   33.333  639.298   46.205  631.521   48.134   25.179   0.9203   25.015   0.9654 -0.000000 0.000000 
1 1 1  -16    0   35 o   4.3789   1.2402   26.917   13.245   42.898   17.725   6.7117   19.931   5.8795   1.7341   2.8783   1.7736 -0.000000 0.000000 
1 1 1  -16    0   36 o   35.868   0.7572  1298.15   54.178  1293.87   75.346  1302.72   77.960   35.812   1.0540   35.924   1.0873 -0.000000 0.000000 
1 1 1  -16    0   37 o   16.332   0.6764  269.997   21.833  261.361   29.395  280.623   32.607   16.048   0.9228   16.617   0.9892 -0.000000 0.000000 
1 1 1  -16    0   38 o   20.146   0.9846  411.315   39.455   0.0000   0.0000  411.315   39.455   20.146   0.9846   20.146   0.9846 -0.000000 0.000000 
1 1 1  -16    0   39 o   25.184   1.0002  641.684   50.195   0.0000   0.0000  641.684   50.195   25.184   1.0002   25.184   1.0002 -0.000000 0.000000 
1 1 1  -16    0   40 o   3.7495   2.0434   20.609   21.723   0.0000   0.0000   20.609   21.723   3.7495   2.0434   3.7495   2.0434 -0.000000 0.000000 
1 1 1  -16    0   41 o   10.670   1.1287  118.836   23.470  118.836   23.470   0.0000   0.0000   10.670   1.1287   10.670   1.1287 -0.000000 0.000000 
1 1 1  -16    0   42 o   1.8061   1.2638 -16.8253   17.010 -16.8253   17.010   0.0000   0.0000   1.8061   1.2638   1.8061   1.2638 -0.000000 0.000000 
1 1 1  -16    0   43 o   2.4677   1.5873   1.0567   17.964   1.0567   17.964   0.0000   0.0000   2.4677   1.5873   2.4677   1.5873 -0.000000 0.000000 
1 1 1  -16    0   44 o   10.900   1.0812  140.001   18.972  178.794   25.006   87.376   29.125   13.188   0.9598   8.6118   1.9377 -0.000000 0.000000 
1 1 1  -16    0   45 o   2.4404   1.0526  -6.3139   12.696   16.667   15.926 -46.3863   21.031   3.3093   1.7666   1.5716   1.1450 -0.000000 0.000000 
1 1 1  -16    0   46 o   26.270   0.7136  705.133   37.279  697.437   50.882  714.052   54.774   26.134   0.9766   26.407   1.0408 -0.000000 0.000000 
1 1 1  -16    0   47 f   16.417   0.7340  283.614   23.344  311.482   31.117  247.738   35.306   17.435   0.8978   15.400   1.1615 -0.000000 0.000000 
1 1 1  -16    0   48 o   6.5089   1.3165   52.494   14.746   42.195   18.832   68.813   23.705   5.5394   1.8933   7.4785   1.8297 -0.000000 0.000000 
1 1 1  -16    0   49 o   3.8804   1.0127   15.817   13.080   44.866   16.460 -33.9680   21.548   6.0083   1.5855   1.7524   1.2602 -0.000000 0.000000 
1 1 1  -16    0   50 o   3.1197   1.2599   13.838   13.514   22.563   17.518   1.0138   21.239   3.6780   1.8818   2.5614   1.6758 -0.000000 0.000000 
1 1 1  -16    0   51 o   1.6006   0.8101 -25.4947   12.222 -14.5498   15.667 -42.5152   19.537   1.7088   1.1994   1.4925   1.0893 -0.000000 0.000000 
1 1 1  -16    1    1 o   19.424   0.6847  377.886   26.592  386.362   37.527  369.339   37.686   19.643   0.9552   19.205   0.9812 0.4382973 1.369375 
1 1 1  -16    1    2 o   23.552   0.6907  555.580   32.525  571.786   45.981  539.352   46.014   23.896   0.9621   23.207   0.9914 0.6885967 1.381482 
1 1 1  -16    1    3 o   49.975   0.9347  2505.06   93.344  2626.56  132.199  2384.26  131.818   51.187   1.2913   48.764   1.3516 2.423817 1.869322 
1 1 1  -16    1    4 o   84.441   1.3901  7170.87  234.754  7239.60  332.122  7102.24  331.863   84.847   1.9572   84.034   1.9746 0.8129578 2.780196 
1 1 1  -16    1    5 o   24.680   0.6792  609.935   33.526  606.705   47.394  613.170   47.433   24.615   0.9627   24.746   0.9584 -0.1309509 1.358445 
1 1 1  -16    1    6 o   18.752   0.6560  352.402   24.573  371.979   34.716  332.746   34.786   19.275   0.9005   18.229   0.9541 1.046131 1.312002 
1 1 1  -16    1    7 o   5.3870   1.0069   29.792   11.378   19.145   15.922   40.904   16.266   4.5053   1.5050   6.2686   1.3381 -1.763309 2.013828 
1 1 1  -16    1    8 o   47.196   0.8831  2234.79   83.218  2389.73  117.843  2080.67  117.532   48.833   1.2066   45.559   1.2899 3.273903 1.766255 
1 1 1  -16    1    9 o   21.645   0.6439  469.726   27.817  433.926   39.322  505.586   39.355   20.818   0.9444   22.473   0.8756 -1.655300 1.287890 
1 1 1  -16    1   10 o   15.708   0.6307  246.921   19.795  262.308   28.300  232.182   27.697   16.187   0.8742   15.229   0.9094 0.9585781 1.261385 
1 1 1  -16    1   11 o   54.567   0.9698  2981.56  105.833  2981.56  105.833   0.0000   0.0000   54.567   0.9698  ?   ?       ?      ? 
1 1 1  -16    1   12 f   61.015   1.4983  3735.65  182.834  3735.65  182.834   0.0000   0.0000   61.015   1.4983  ?   ?       ?      ? 
1 1 1  -16    1   13 o   46.634   0.8748  2180.20   81.589  2172.96  115.249  2187.47  115.521   46.556   1.2377   46.712   1.2365 -0.1553345 1.749572 
1 1 1  -16    1   14 o   38.174   0.7801  1461.89   59.457  1361.33   84.018  1562.77   84.152   36.855   1.1398   39.493   1.0654 -2.638290 1.560226 
1 1 1  -16    1   15 o   27.398   0.6804  751.805   37.283  758.056   52.956  745.662   52.499   27.511   0.9625   27.285   0.9621 0.2258186 1.360843 
1 1 1  -16    1   16 o   16.499   0.6688  272.903   22.035  255.399   31.144  290.449   31.182   15.968   0.9752   17.030   0.9155 -1.062142 1.337574 
1 1 1  -16    1   17 o   9.6777   0.8191   93.873   15.852   95.315   22.633   92.485   22.208   9.7506   1.1606   9.6048   1.1561 0.1457634 1.638149 
1 1 1  -16    1   18 o   40.015   0.6668  1576.38   50.498  1689.37   88.213  1521.30   61.588   41.052   1.0744   38.978   0.7900 2.073658 1.333618 
1 1 1  -16    1   19 o   29.354   0.4781  862.500   28.067  854.683   39.609  870.384   39.777   29.220   0.6778   29.487   0.6745 -0.2673149 0.9561707 
1 1 1  -16    1   20 o   36.929   0.5255  1365.54   38.814  1355.39   54.837  1375.73   54.946   36.791   0.7452   37.066   0.7412 -0.2752838 1.051068 
1 1 1  -16    1   21 o   56.156   0.6895  3161.43   77.434  3208.44  109.480  3114.37  109.535   56.575   0.9676   55.737   0.9826 0.8376617 1.379018 
1 1 1  -16    1   22 o   24.402   0.4505  596.166   21.984  588.454   31.064  603.903   31.115   24.244   0.6406   24.561   0.6334 -0.3165035 0.9009258 
1 1 1  -16    1   23 o   19.089   0.4385  365.291   16.713  389.157   23.629  341.402   23.641   19.714   0.5993   18.463   0.6402 1.250881 0.8769526 
1 1 1  -16    1   24 o   15.804   0.4435  250.168   14.018  249.195   19.813  251.143   19.836   15.773   0.6280   15.835   0.6263 -0.6160641E-01 0.8869662 
1 1 1  -16    1   25 o   7.4600   0.6235   55.955   9.2814   59.864   13.064   51.970   13.189   7.7247   0.8456   7.1954   0.9165 0.5292978 1.246987 
1 1 1  -16    1   26 o   54.555   0.6769  2990.76   73.848  3021.35  104.414  2960.15  104.459   54.835   0.9521   54.274   0.9623 0.5609627 1.353703 
1 1 1  -16    1   27 o   37.483   0.5330  1409.79   39.952  1423.15   56.493  1396.43   56.509   37.662   0.7500   37.305   0.7574 0.3564682 1.065904 
1 1 1  -16    1   28 o   48.232   0.6227  2338.38   60.072  2320.87   84.893  2355.94   85.016   48.051   0.8834   48.414   0.8780 -0.3631783 1.245487 
1 1 1  -16    1   29 o   42.805   0.5769  1840.31   49.389  1853.11   69.830  1827.50   69.862   42.955   0.8128   42.655   0.8189 0.2992172 1.153825 
1 1 1  -16    1   30 o   17.671   0.4492  313.275   15.856  292.727   22.277  334.373   22.573   17.082   0.6520   18.260   0.6181 -1.177656 0.8984519 
1 1 1  -16    1   31 o   3.5307   0.8899   9.9539   8.2652   16.182   11.674   3.6941   11.704   4.0328   1.2847   3.0286   1.2318 1.004160 1.779870 
1 1 1  -16    1   32 o   4.2636   0.9170   18.492   8.5284   19.850   12.055   17.131   12.066   4.3893   1.2887   4.1379   1.3049 0.2514615 1.833979 
1 1 1  -16    1   33 o   26.505   0.4711  705.600   24.972  711.178   35.301  700.013   35.330   26.610   0.6633   26.399   0.6691 0.2107258 0.9421971 
1 1 1  -16    1   34 o   16.794   0.4633  283.376   15.556  290.834   21.956  275.857   22.044   17.017   0.6451   16.571   0.6651 0.4461975 0.9265924 
1 1 1  -16    1   35 o   6.0099   0.8192   37.832   9.4871   37.354   13.225   38.338   13.617   5.9717   1.1490   6.0480   1.1681 -0.7632923E-01 1.638472 
1 1 1  -16    1   36 o   7.0949   0.7409   51.602   10.145   62.523   14.738   41.769   13.985   7.8680   0.9366   6.3218   1.1484 1.546248 1.481882 
1 1 1  -16    1   37 o   13.156   0.5023  174.081   13.216  176.803   18.901  171.477   18.486   13.257   0.7129   13.056   0.7080 0.2006521 1.004689 
1 1 1  -16    1   38 o   20.002   0.6064  415.117   22.202  375.395   39.491  433.474   26.847   19.242   1.0262   20.763   0.6465 -1.521122 1.212877 
1 1 1  -16    1   39 o   22.612   0.6990  518.451   31.609  528.717   44.739  508.220   44.665   22.838   0.9795   22.386   0.9976 0.4527206 1.398076 
1 1 1  -16    1   40 o   7.5433   1.0973   63.230   16.783   99.423   23.573   26.032   23.899   9.8606   1.1953   5.2260   1.8405 4.634638 2.194561 
1 1 1  -16    1   41 o   12.030   0.7735  146.239   18.610  146.239   18.610   0.0000   0.0000   12.030   0.7735  ?   ?       ?      ? 
1 1 1  -16    1   42 o   2.9420   0.9490 -10.3155   12.388  -8.2889   17.624 -12.2947   17.417   3.0256   1.3669   2.8585   1.3168 0.1671362 1.897971 
1 1 1  -16    1   43 o   7.6451   0.9680   62.082   14.438   60.562   21.122   63.415   19.781   7.4771   1.4648   7.8130   1.2659 -0.3359003 1.936025 
1 1 1  -16    1   44 o   4.2803   1.0726   17.651   11.264   14.889   19.056   19.135   13.965   4.2513   1.6184   4.3093   1.4081 -0.5802822E-01 2.145166 
1 1 1  -16    1   45 o   16.990   0.4976  293.105   16.903  302.374   24.154  284.211   23.661   17.254   0.6999   16.726   0.7073 0.5289745 0.9951150 
1 1 1  -16    1   46 o   10.955   0.5820  122.938   12.750  124.201   18.018  121.671   18.043   11.013   0.8181   10.897   0.8279 0.1158571 1.163914 
1 1 1  -16    1   47 o   17.629   0.4951  317.240   17.450  307.883   24.640  326.656   24.717   17.363   0.7095   17.894   0.6906 -0.5313168 0.9901635 
1 1 1  -16    1   48 o   3.9105   0.9555   15.210   9.4458   22.347   13.443   8.2497   13.275   4.4656   1.3724   3.3554   1.3298 1.110136 1.911004 
1 1 1  -16    1   49 o   3.6629   0.9643   12.770   9.4430   12.124   13.055   13.480   13.675   3.5968   1.3461   3.7290   1.3812 -0.1321971 1.928614 
1 1 1  -16    1   50 f   5.9973   0.8757   42.001   10.455   23.520   14.834   60.244   14.738   4.4912   1.4501   7.5035   0.9821 -3.012274 1.751316 
1 1 1  -16    1   51 o   4.1280   0.9664   19.675   9.3835   16.182   13.284   23.154   13.257   3.8366   1.3699   4.4194   1.3636 -0.5827653 1.932873 
1 1 1  -16    2    1 o   16.929   0.7000  287.015   23.699  293.909   33.609  280.197   33.422   17.132   0.9809   16.727   0.9990 0.4048328 1.400094 
1 1 1  -16    2    2 o   57.734   1.0325  3343.69  119.225  3341.25  168.542  3346.13  168.676   57.713   1.4602   57.755   1.4603 -0.4214859E-01 2.065068 
1 1 1  -16    2    3 o   61.331   1.0770  3774.64  132.083  3851.91  186.940  3697.62  186.648   61.960   1.5086   60.702   1.5374 1.257477 2.153913 
1 1 1  -16    2    4 o   14.005   0.7007  196.593   19.601  184.588   27.688  208.653   27.751   13.576   1.0198   14.435   0.9612 -0.8590593 1.401379 
1 1 1  -16    2    5 o   37.668   0.7866  1421.51   59.256  1417.47   83.904  1425.53   83.699   37.615   1.1153   37.722   1.1094 -0.1072083 1.573117 
1 1 1  -16    2    6 o   59.768   1.0485  3585.94  125.218  3408.60  177.089  3763.26  177.082   58.284   1.5192   61.251   1.4455 -2.967052 2.097026 
1 1 1  -16    2    7 o   46.936   0.8830  2208.05   82.890  2202.16  117.365  2213.91  117.085   46.873   1.2519   46.999   1.2456 -0.1253586 1.766037 
1 1 1  -16    2    8 o   72.122   1.2076  5223.96  174.152  5342.82  246.440  5105.40  246.136   72.945   1.6892   71.299   1.7261 1.645576 2.415123 
1 1 1  -16    2    9 o   89.857   1.4554  8122.34  261.551  8166.59  370.072  8078.18  369.707   90.103   2.0536   89.611   2.0628 0.4913864 2.910777 
1 1 1  -16    2   10 o   80.401   1.3195  6480.06  212.174  6480.06  212.174   0.0000   0.0000   80.401   1.3195  ?   ?       ?      ? 
1 1 1  -16    2   11 o   59.928   1.0388  3596.96  124.506  3596.96  124.506   0.0000   0.0000   59.928   1.0388  ?   ?       ?      ? 
1 1 1  -16    2   12 o   76.617   1.2608  5884.76  193.199  5884.76  193.199   0.0000   0.0000   76.617   1.2608  ?   ?       ?      ? 
1 1 1  -16    2   13 o   92.683   1.5003  8654.62  278.114  8662.15  392.988  8647.07  393.639   92.725   2.1191   92.642   2.1245 0.8245850E-01 3.000697 
1 1 1  -16    2   14 o   18.832   0.6527  355.691   24.465  312.168   34.263  400.961   34.944   17.654   0.9704   20.011   0.8731 -2.356928 1.305396 
1 1 1  -16    2   15 o  139.469   2.2031 19782.96  614.412 20187.33  868.711 19378.22  869.107  140.919   3.0823  138.018   3.1485 2.901779 4.406111 
1 1 1  -16    2   16 o   41.466   0.8160  1726.83   67.482  1873.10   95.319  1579.87   95.548   43.234   1.1024   39.698   1.2034 3.536007 1.632023 
1 1 1  -16    2   17 o   55.992   0.8620  3177.99   90.326  3046.61  156.991  3243.00  110.437   55.088   1.4249   56.896   0.9705 -1.807343 1.724026 
1 1 1  -16    2   18 o   30.253   0.5872  904.369   33.605  953.863   58.555  880.062   41.035   30.855   0.9489   29.651   0.6920 1.204248 1.174394 
1 1 1  -16    2   19 o   47.479   0.6122  2258.04   58.136  2269.66   82.086  2246.33   82.347   47.602   0.8622   47.356   0.8694 0.2459221 1.224486 
1 1 1  -16    2   20 o  106.617   1.1948 11446.69  254.770 11469.98  360.212 11423.37  360.388  106.726   1.6876  106.507   1.6918 0.2189484 2.389594 
1 1 1  -16    2   21 o   24.622   0.4515  606.818   22.230  588.457   31.273  625.570   31.606   24.245   0.6449   24.999   0.6321 -0.7533875 0.9030846 
1 1 1  -16    2   22 f   36.126   0.5194  1307.24   37.527  1321.69   52.966  1292.67   53.178   36.327   0.7290   35.925   0.7401 0.4020081 1.038861 
1 1 1  -16    2   23 o   33.315   0.4989  1111.94   33.239  1113.79   46.877  1110.07   47.138   33.343   0.7030   33.287   0.7081 0.5609131E-01 0.9977525 
1 1 1  -16    2   24 o   33.888   0.5029  1150.77   34.087  1151.56   48.162  1149.99   48.250   33.900   0.7104   33.877   0.7121 0.2332306E-01 1.005855 
1 1 1  -16    2   25 o   25.887   0.4566  671.462   23.642  674.304   33.307  668.576   33.563   25.943   0.6419   25.832   0.6496 0.1110153 0.9132960 
1 1 1  -16    2   26 o   29.053   0.4752  846.282   27.601  817.503   38.960  875.283   39.109   28.556   0.6822   29.550   0.6617 -0.9941063 0.9503832 
1 1 1  -16    2   27 o   39.469   0.5486  1563.78   43.296  1604.51   61.168  1522.88   61.293   39.986   0.7649   38.951   0.7868 1.034397 1.097298 
1 1 1  -16    2   28 o   46.795   0.6099  2200.76   57.084  2216.70   80.679  2184.79   80.778   46.966   0.8589   46.625   0.8663 0.3412323 1.219886 
1 1 1  -16    2   29 o   15.533   0.4518  241.927   14.035  237.888   19.784  246.017   19.912   15.403   0.6422   15.664   0.6356 -0.2613945 0.9035790 
1 1 1  -16    2   30 o   17.878   0.4488  320.614   16.043  321.629   22.508  319.567   22.873   17.907   0.6285   17.849   0.6407 0.5853653E-01 0.8975035 
1 1 1  -16    2   31 o   28.252   0.4787  801.290   27.047  808.733   38.215  793.820   38.285   28.384   0.6732   28.120   0.6807 0.2641335 0.9573848 
1 1 1  -16    2   32 o   22.549   0.4531  510.112   20.427  524.827   28.967  495.555   28.810   22.873   0.6332   22.224   0.6482 0.6486969 0.9061192 
1 1 1  -16    2   33 o   24.783   0.4649  616.896   23.033  592.683   32.433  641.536   32.717   24.291   0.6676   25.276   0.6472 -0.9846630 0.9298100 
1 1 1  -16    2   34 o   19.566   0.4544  384.548   17.775  371.994   25.087  397.204   25.189   19.245   0.6518   19.888   0.6333 -0.6438732 0.9087634 
1 1 1  -16    2   35 o   31.262   0.5025  982.741   31.419  983.274   44.519  982.212   44.349   31.270   0.7118   31.254   0.7095 0.1632118E-01 1.005029 
1 1 1  -16    2   36 o   17.990   0.4648  325.169   16.718  312.455   23.464  338.278   23.825   17.632   0.6654   18.348   0.6492 -0.7163544 0.9296457 
1 1 1  -16    2   37 o   16.124   0.6308  273.585   18.280  236.147   33.085  290.037   21.932   15.260   1.0840   16.988   0.6455 -1.728024 1.261670 
1 1 1  -16    2   38 o   17.516   0.6054  314.461   19.600  297.290   34.694  322.510   23.754   17.126   1.0129   17.906   0.6633 -0.7803822 1.210737 
1 1 1  -16    2   39 o   18.160   0.7084  334.736   25.713  347.477   36.303  321.910   36.425   18.513   0.9805   17.808   1.0227 0.7047901 1.416782 
1 1 1  -16    2   40 o   11.549   1.1664  136.263   26.942  136.263   26.942   0.0000   0.0000   11.549   1.1664  ?   ?       ?      ? 
1 1 1  -16    2   41 o   8.5679   0.9226   74.513   15.810   74.513   15.810   0.0000   0.0000   8.5679   0.9226  ?   ?       ?      ? 
1 1 1  -16    2   42 o   6.4374   1.0672   44.243   13.829   62.892   20.454   28.542   18.768   7.6759   1.3833   5.1989   1.6255 2.476946 2.134430 
1 1 1  -16    2   43 f   21.618   0.5829  475.116   24.019  474.892   40.602  475.237   29.791   21.560   0.9416   21.675   0.6872 -0.1154556 1.165717 
1 1 1  -16    2   44 o   11.919   0.6645  145.153   15.148  146.816   25.485  144.245   18.837   11.930   1.0681   11.908   0.7910 0.2239418E-01 1.329071 
1 1 1  -16    2   45 o   11.909   0.5543  144.566   13.187  135.273   18.453  154.265   18.852   11.513   0.8014   12.305   0.7660 -0.7923508 1.108610 
1 1 1  -16    2   46 o   3.8990   0.9814   14.469   9.7726   10.297   14.212   18.212   13.460   3.6168   1.3925   4.1812   1.3832 -0.5643985 1.962733 
1 1 1  -16    2   47 o   11.620   0.5604  138.589   13.017  132.109   18.221  145.345   18.603   11.339   0.8035   11.902   0.7815 -0.5630703 1.120881 
1 1 1  -16    2   48 f   4.0223   0.9864   16.906   9.7405   14.177   13.689   19.705   13.863   3.8006   1.3861   4.2440   1.4037 -0.4434056 1.972732 
1 1 1  -16    2   49 o   9.5759   0.6361   96.420   12.062  113.148   17.274   80.498   16.852   10.423   0.8287   8.7292   0.9653 1.693415 1.272172 
1 1 1  -16    2   50 o   6.3012   0.9928   46.187   11.869   48.880   19.545   44.613   14.940   6.3459   1.5527   6.2565   1.2378 0.8939219E-01 1.985666 
1 1 1  -16    2   51 f   6.6959   1.0551   56.973   12.977   47.020   24.134   61.022   15.392   5.9105   1.8426   7.4813   1.0287 -1.570828 2.110255 
1 1 1  -16    3    1 o   7.0532   1.0522   51.852   14.365   53.320   19.914   50.260   20.742   7.1641   1.4398   6.9423   1.5347 0.2217913 2.104377 
1 1 1  -16    3    2 o   16.811   0.6913  283.515   23.199  268.229   33.166  298.159   32.462   16.365   1.0133   17.256   0.9406 -0.8907051 1.382560 
1 1 1  -16    3    3 o   41.485   0.8351  1724.68   69.282  1763.20   98.115  1686.38   97.843   41.948   1.1695   41.022   1.1926 0.9256973 1.670292 
1 1 1  -16    3    4 o   55.119   0.9942  3046.91  109.601  3059.89  155.323  3034.05  154.677   55.236   1.4060   55.002   1.4061 0.2336884 1.988454 
1 1 1  -16    3    5 o   48.172   0.9037  2326.13   87.057  2374.48  123.399  2278.22  122.836   48.671   1.2677   47.673   1.2883 0.9986115 1.807440 
1 1 1  -16    3    6 o   16.189   0.6736  263.613   21.609  221.078   30.360  307.287   30.764   14.857   1.0217   17.520   0.8780 -2.662390 1.347146 
1 1 1  -16    3    7 o   31.351   0.7183  984.770   45.018  950.069   63.764  1019.26   63.568   30.799   1.0352   31.903   0.9963 -1.103613 1.436693 
1 1 1  -16    3    8 o   40.303   0.8028  1627.49   64.703  1600.29   91.660  1654.50   91.348   39.966   1.1467   40.639   1.1239 -0.6728554 1.605636 
1 1 1  -16    3    9 o   50.559   0.9247  2559.31   93.503  2559.31   93.503   0.0000   0.0000   50.559   0.9247  ?   ?       ?      ? 
1 1 1  -16    3   10 o   54.422   0.9699  2965.69  105.565  2965.69  105.565   0.0000   0.0000   54.422   0.9699  ?   ?       ?      ? 
1 1 1  -16    3   11 o   8.4120   0.8220   70.833   13.829   70.833   13.829   0.0000   0.0000   8.4120   0.8220  ?   ?       ?      ? 
1 1 1  -16    3   12 o   13.629   0.6630  185.881   18.073  185.881   18.073   0.0000   0.0000   13.629   0.6630  ?   ?       ?      ? 
1 1 1  -16    3   13 o  103.830   1.6479 10830.41  342.210 10830.41  342.210   0.0000   0.0000  103.830   1.6479  ?   ?       ?      ? 
1 1 1  -16    3   14 o   31.130   0.7132  970.737   44.401  959.922   62.528  981.737   63.061   30.955   1.0100   31.305   1.0072 -0.3499126 1.426364 
1 1 1  -16    3   15 o   53.631   0.9587  2885.38  102.822  2838.73  145.067  2932.47  145.760   53.194   1.3636   54.068   1.3479 -0.8730965 1.917354 
1 1 1  -16    3   16 o  133.624   1.7929 17894.24  453.318 18565.41  785.749 17559.39  554.994  135.251   2.9048  131.998   2.1023 3.253250 3.585716 
1 1 1  -16    3   17 o   34.721   0.6432  1221.43   41.792  1167.61   72.587  1248.11   51.114   34.132   1.0633   35.310   0.7238 -1.178406 1.286300 
1 1 1  -16    3   18 o   62.589   0.9276  3935.64  109.225  3921.04  189.799  3942.87  133.557   62.462   1.5193   62.715   1.0648 -0.2532120 1.855289 
1 1 1  -16    3   19 o   28.075   0.5908  800.809   30.950  757.450   53.909  822.127   37.801   27.492   0.9804   28.659   0.6595 -1.166735 1.181616 
1 1 1  -16    3   20 o   6.5046   0.7349   43.259   9.2426   35.962   12.954   50.825   13.191   5.8877   1.1413   7.1216   0.9261 -1.233895 1.469809 
1 1 1  -16    3   21 o   34.773   0.5090  1210.79   35.398  1190.44   49.926  1231.36   50.196   34.479   0.7240   35.068   0.7157 -0.5882301 1.018038 
1 1 1  -16    3   22 o   33.435   0.4999  1119.66   33.431  1123.85   47.199  1115.44   47.358   33.498   0.7045   33.372   0.7095 0.1259346 0.9998863 
1 1 1  -16    3   23 o   15.645   0.4459  245.298   13.921  225.072   19.555  266.082   19.823   14.990   0.6523   16.300   0.6081 -1.310286 0.8917350 
1 1 1  -16    3   24 f   31.783   0.4891  1012.11   31.088  1002.19   43.878  1022.12   44.053   31.626   0.6937   31.939   0.6896 -0.3133240 0.9781816 
1 1 1  -16    3   25 f   11.923   0.4796  142.462   11.437  141.190   16.076  143.766   16.274   11.870   0.6772   11.977   0.6794 -0.1076822 0.9592209 
1 1 1  -16    3   26 o   32.426   0.4942  1054.28   32.053  1059.75   45.371  1048.84   45.288   32.510   0.6978   32.342   0.7001 0.1680870 0.9884930 
1 1 1  -16    3   27 o   21.295   0.4425  454.728   18.839  468.107   26.571  441.202   26.715   21.611   0.6148   20.979   0.6367 0.6320076 0.8850603 
1 1 1  -16    3   28 o   10.832   0.5101  118.259   11.002  128.318   15.346  107.621   15.781   11.310   0.6784   10.354   0.7621 0.9564142 1.020278 
1 1 1  -16    3   29 o   28.008   0.4728  787.005   26.478  807.557   37.348  766.237   37.544   28.377   0.6581   27.639   0.6792 0.7380714 0.9456984 
1 1 1  -16    3   30 o   53.097   0.6683  2838.90   70.961  2794.43  100.279  2883.51  100.430   52.678   0.9518   53.517   0.9383 -0.8383636 1.336546 
1 1 1  -16    3   31 o   13.282   0.4748  177.081   12.614  175.589   17.800  178.586   17.876   13.226   0.6729   13.339   0.6701 -0.1126051 0.9496619 
1 1 1  -16    3   32 o   4.2386   0.8762   17.720   8.4652   8.0772   11.939   27.468   12.004   3.3664   1.2811   5.1108   1.1957 -1.744411 1.752374 
1 1 1  -16    3   33 o   9.3192   0.5665   87.422   10.555   87.965   14.769   86.855   15.090   9.3496   0.7898   9.2888   0.8123 0.6087685E-01 1.132947 
1 1 1  -16    3   34 f   16.656   0.4618  278.661   15.381  278.718   21.577  278.602   21.933   16.658   0.6476   16.653   0.6585 0.4697800E-02 0.9236215 
1 1 1  -16    3   35 o   20.602   0.4622  426.599   19.034  441.259   26.901  411.901   26.936   20.959   0.6418   20.246   0.6652 0.7126255 0.9243226 
1 1 1  -16    3   36 o   17.098   0.4650  294.075   15.873  273.011   22.391  315.357   22.505   16.480   0.6793   17.717   0.6351 -1.237869 0.9299932 
1 1 1  -16    3   37 o   23.240   0.5939  550.407   25.680  528.975   45.130  560.669   31.229   22.865   0.9869   23.616   0.6612 -0.7510529 1.187892 
1 1 1  -16    3   38 o   31.391   0.6361  997.878   37.355  990.501   65.505  1001.43   45.474   31.245   1.0482   31.537   0.7210 -0.2916203 1.272251 
1 1 1  -16    3   39 o   20.249   0.6996  415.925   28.328  414.854   39.741  417.031   40.392   20.225   0.9825   20.274   0.9962 -0.4901695E-01 1.399140 
1 1 1  -16    3   40 o   8.8867   0.8869   79.965   15.762   79.965   15.762   0.0000   0.0000   8.8867   0.8869  ?   ?       ?      ? 
1 1 1  -16    3   41 o   13.950   0.7192  196.409   20.067  196.409   20.067   0.0000   0.0000   13.950   0.7192  ?   ?       ?      ? 
1 1 1  -16    3   42 o   8.8899   0.8301   81.310   14.755   82.184   21.182   80.486   20.564   8.9338   1.1855   8.8460   1.1623 0.8783436E-01 1.660275 
1 1 1  -16    3   43 o   17.304   0.5955  306.478   19.575  298.619   33.103  310.704   24.275   17.084   0.9688   17.523   0.6926 -0.4395294 1.190969 
1 1 1  -16    3   44 f   6.8506   0.9529   53.355   12.216   38.946   19.811   62.195   15.517   5.9232   1.6239   7.7779   0.9975 -1.854671 1.905786 
1 1 1  -16    3   45 o   17.533   0.4942  312.254   17.328  316.102   24.518  308.412   24.494   17.642   0.6949   17.423   0.7029 0.2190380 0.9883931 
1 1 1  -16    3   46 o   20.520   0.4852  428.381   19.909  438.615   28.181  418.185   28.129   20.768   0.6785   20.271   0.6938 0.4971523 0.9704193 
1 1 1  -16    3   47 o   7.2595   0.9179   58.119   12.430   54.420   20.472   60.278   15.643   6.9276   1.5194   7.5913   1.0303 -0.6636667 1.835796 
1 1 1  -16    3   48 o   14.304   0.6060  205.585   16.789  242.741   28.242  185.278   20.878   15.220   0.9278   13.387   0.7798 1.832855 1.211964 
1 1 1  -16    3   49 o   5.6919   1.0116   38.935   11.549   30.604   18.395   44.356   14.839   5.0897   1.6118   6.2941   1.2228 -1.204385 2.023185 
1 1 1  -16    3   50 o   6.9697   0.9125   55.970   11.965   52.076   19.366   58.374   15.216   6.5856   1.5034   7.3537   1.0346 -0.7681050 1.825030 
1 1 1  -16    3   51 o   2.5914   0.8226 -11.5431   9.5755   8.1007   14.535 -26.6058   12.728   3.3325   1.3660   1.8503   0.9167 1.482186 1.645109 
1 1 1  -16    4    1 o   26.623   0.7083  709.828   37.716  716.903   53.466  702.821   53.211   26.756   0.9992   26.491   1.0043 0.2642651 1.416676 
1 1 1  -16    4    2 o   34.357   0.7685  1182.57   52.800  1204.29   74.652  1160.83   74.689   34.674   1.0765   34.041   1.0970 0.6324539 1.536992 
1 1 1  -16    4    3 o   37.779   0.7990  1432.38   60.223  1319.35   85.255  1544.94   85.080   36.286   1.1748   39.272   1.0832 -2.985790 1.597940 
1 1 1  -16    4    4 o   50.334   0.9343  2540.10   94.021  2623.37  133.413  2457.95  132.524   51.155   1.3040   49.513   1.3383 1.642303 1.868526 
1 1 1  -16    4    5 o   44.949   0.8671  2024.82   77.947  2032.44  110.494  2017.27  109.974   45.033   1.2268   44.865   1.2256 0.1683731 1.734118 
1 1 1  -16    4    6 o   79.427   1.3143  6339.95  208.785  6350.28  295.561  6329.65  294.973   79.491   1.8591   79.362   1.8584 0.1290359 2.628645 
1 1 1  -16    4    7 o   31.324   0.7174  982.677   44.939  974.129   63.675  991.161   63.433   31.188   1.0208   31.460   1.0081 -0.2720451 1.434727 
1 1 1  -16    4    8 o   41.211   1.1512  1701.54   94.887  1701.54   94.887   0.0000   0.0000   41.211   1.1512  ?   ?       ?      ? 
1 1 1  -16    4    9 o   40.869   0.8109  1671.83   66.282  1671.83   66.282   0.0000   0.0000   40.869   0.8109  ?   ?       ?      ? 
1 1 1  -16    4   10 o   35.876   0.7542  1288.17   54.116  1288.17   54.116   0.0000   0.0000   35.876   0.7542  ?   ?       ?      ? 
1 1 1  -16    4   11 o   63.026   1.0793  3979.49  136.053  3979.49  136.053   0.0000   0.0000   63.026   1.0793  ?   ?       ?      ? 
1 1 1  -16    4   12 o   7.3247   0.9168   53.726   13.431   53.726   13.431   0.0000   0.0000   7.3247   0.9168  ?   ?       ?      ? 
1 1 1  -16    4   13 o   25.639   0.6555  657.823   33.611  657.823   33.611   0.0000   0.0000   25.639   0.6555  ?   ?       ?      ? 
1 1 1  -16    4   14 f   71.585   1.6930  5150.09  242.386  5150.09  242.386   0.0000   0.0000   71.585   1.6930  ?   ?       ?      ? 
1 1 1  -16    4   15 o   30.208   0.7012  914.802   42.237  826.588   59.252  1005.94   60.226   28.724   1.0314   31.692   0.9502 -2.967802 1.402355 
1 1 1  -16    4   16 o   73.657   1.0593  5450.91  146.920  5438.36  254.922  5457.15  179.781   73.542   1.7332   73.772   1.2185 -0.2298660 2.118644 
1 1 1  -16    4   17 o   28.378   0.5741  788.180   30.886  862.947   54.013  751.853   37.649   29.350   0.9202   27.406   0.6869 1.943533 1.148245 
1 1 1  -16    4   18 f   39.235   0.6826  1561.48   50.107  1488.10   87.003  1597.90   61.294   38.522   1.1293   39.948   0.7672 -1.425697 1.365193 
1 1 1  -16    4   19 o   61.332   0.9103  3782.50  105.051  3757.54  182.337  3794.90  128.525   61.140   1.4912   61.524   1.0445 -0.3844681 1.820590 
1 1 1  -16    4   20 o   33.239   0.4994  1106.28   33.191  1072.15   46.781  1140.88   47.097   32.722   0.7148   33.756   0.6976 -1.033562 0.9988173 
1 1 1  -16    4   21 o   31.629   0.4872  1001.65   30.819  981.318   43.459  1022.22   43.711   31.306   0.6941   31.952   0.6840 -0.6463413 0.9744983 
1 1 1  -16    4   22 o   32.201   0.4910  1038.42   31.619  1015.80   44.477  1061.52   44.960   31.846   0.6983   32.555   0.6905 -0.7093105 0.9820709 
1 1 1  -16    4   23 o   13.061   0.4637  170.814   12.110  167.362   16.961  174.404   17.297   12.926   0.6561   13.195   0.6554 -0.2691555 0.9273800 
1 1 1  -16    4   24 o   24.466   0.4502  599.619   22.026  597.782   30.942  601.506   31.360   24.429   0.6333   24.504   0.6399 -0.7552338E-01 0.9003059 
1 1 1  -16    4   25 o   16.940   0.4422  287.377   14.978  277.493   20.944  297.723   21.428   16.642   0.6292   17.238   0.6215 -0.5963593 0.8844498 
1 1 1  -16    4   26 o   64.902   0.7757  4241.01  100.692  4213.18  142.290  4268.92  142.511   64.687   1.0998   65.116   1.0943 -0.4287720 1.551479 
1 1 1  -16    4   27 o   38.871   0.5439  1516.61   42.277  1485.09   59.658  1548.40   59.919   38.464   0.7755   39.278   0.7628 -0.8137016 1.087756 
1 1 1  -16    4   28 o   23.294   0.4517  544.095   21.045  535.752   29.658  552.556   29.868   23.114   0.6416   23.475   0.6362 -0.3602524 0.9034953 
1 1 1  -16    4   29 o   11.335   0.4956  128.958   11.230  132.841   15.825  125.019   15.939   11.507   0.6876   11.162   0.7140 0.3453341 0.9912540 
1 1 1  -16    4   30 o   22.148   0.4503  492.117   19.945  495.036   28.180  489.187   28.234   22.214   0.6343   22.082   0.6393 0.1322021 0.9005799 
1 1 1  -16    4   31 o   13.466   0.4756  182.044   12.804  183.713   17.925  180.306   18.297   13.530   0.6624   13.402   0.6826 0.1275063 0.9511803 
1 1 1  -16    4   32 f   10.951   0.5172  120.362   11.312  111.891   15.769  129.341   16.237   10.553   0.7472   11.348   0.7154 -0.7953281 1.034413 
1 1 1  -16    4   33 o   41.039   0.5683  1695.33   46.646  1711.83   65.852  1678.70   66.084   41.242   0.7984   40.837   0.8091 0.4045868 1.136693 
1 1 1  -16    4   34 o   10.957   0.5220  120.773   11.436  123.792   16.174  117.754   16.174   11.095   0.7289   10.819   0.7474 0.2755060 1.044007 
1 1 1  -16    4   35 o   3.8730   0.9567   13.689   9.1383   12.316   13.077   14.999   12.775   3.7728   1.3579   3.9731   1.3480 -0.2003169 1.913334 
1 1 1  -16    4   36 o   16.412   0.5783  265.307   17.905  289.710   31.594  253.760   21.732   16.936   0.9327   15.887   0.6840 1.049063 1.156641 
1 1 1  -16    4   37 o   15.369   0.6091  240.401   17.401  232.732   30.684  244.036   21.126   15.160   1.0120   15.578   0.6781 -0.4174042 1.218178 
1 1 1  -16    4   38 o   7.9256   0.9142   64.915   12.732   65.989   23.769   64.483   15.078   7.8683   1.5655   7.9829   0.9444 -0.1146698 1.828321 
1 1 1  -16    4   39 o   10.980   0.6993  120.104   14.359  128.624   25.651  116.216   17.328   11.232   1.1419   10.728   0.8076 0.5037537 1.398654 
1 1 1  -16    4   40 o   13.670   0.9639  189.682   26.352  189.682   26.352   0.0000   0.0000   13.670   0.9639  ?   ?       ?      ? 
1 1 1  -16    4   41 o   12.599   1.0330  161.798   26.028  161.798   26.028   0.0000   0.0000   12.599   1.0330  ?   ?       ?      ? 
1 1 1  -16    4   42 o   3.0499   1.3789  -8.4505   17.976  -8.4505   17.976   0.0000   0.0000   3.0499   1.3789  ?   ?       ?      ? 
1 1 1  -16    4   43 o   14.511   0.6154  218.675   17.001  200.273   28.119  229.277   21.344   13.976   1.0060   15.047   0.7092 -1.071756 1.230890 
1 1 1  -16    4   44 o   13.634   0.6305  190.520   16.403  188.952   27.593  191.377   20.398   13.543   1.0187   13.724   0.7432 -0.1810760 1.260990 
1 1 1  -16    4   45 o   14.253   0.6122  210.318   16.737  199.947   27.513  216.411   21.089   13.920   0.9883   14.587   0.7229 -0.6671143 1.224426 
1 1 1  -16    4   46 o   3.3851   0.9893   5.4966   10.540   2.3234   18.197   7.0986   12.930   3.4707   1.4820   3.2995   1.3109 0.1711564 1.978582 
1 1 1  -16    4   47 o   17.184   0.5908  302.176   19.456  312.537   32.751  296.525   24.187   17.337   0.9445   17.030   0.7102 0.3078690 1.181693 
1 1 1  -16    4   48 o   11.466   0.5707  136.833   12.998  119.193   18.381  154.477   18.383   10.697   0.8592   12.235   0.7512 -1.538575 1.141309 
1 1 1  -16    4   49 o   8.3358   0.6860   74.255   11.243   59.552   15.927   88.855   15.872   7.4561   1.0681   9.2154   0.8612 -1.759295 1.371984 
1 1 1  -16    4   50 o   4.1447   0.8953   17.183   9.9913  -2.8911   14.620   34.772   13.685   2.8097   1.2592   5.4798   1.2730 -2.670102 1.790551 
1 1 1  -16    4   51 o   7.8215   0.7510   67.752   11.620   62.877   17.275   71.781   15.704   7.5001   1.1517   8.1429   0.9643 -0.6427255 1.502035 
1 1 1  -16    5    1 o   14.730   0.7270  217.320   21.416  214.929   30.345  219.692   30.228   14.649   1.0357   14.811   1.0204 -0.1617498 1.453960 
1 1 1  -16    5    2 o   49.043   0.9246  2411.12   90.683  2390.61  128.354  2431.56  128.136   48.834   1.3142   49.251   1.3008 -0.4176102 1.849126 
1 1 1  -16    5    3 o   30.856   0.7337  953.447   45.276  970.563   64.350  936.667   63.715   31.130   1.0336   30.581   1.0417 0.5487919 1.467467 
1 1 1  -16    5    4 o   34.026   0.7556  1159.60   51.418  1166.03   73.025  1153.29   72.410   34.119   1.0701   33.933   1.0670 0.1867599 1.511164 
1 1 1  -16    5    5 o   62.685   1.0885  3942.51  136.455  4000.46  193.438  3885.10  192.518   63.145   1.5317   62.226   1.5469 0.9190941 2.176944 
1 1 1  -16    5    6 o   11.894   0.7213  143.627   16.704  183.923   23.862  104.911   23.390   13.554   0.8802   10.233   1.1428 3.321200 1.442538 
1 1 1  -16    5    7 o   35.699   1.0773  1276.51   76.920  1276.51   76.920   0.0000   0.0000   35.699   1.0773  ?   ?       ?      ? 
1 1 1  -16    5    8 o   43.019   0.8384  1852.50   72.131  1852.50   72.131   0.0000   0.0000   43.019   0.8384  ?   ?       ?      ? 
1 1 1  -16    5    9 o   41.174   0.8137  1696.97   67.004  1696.97   67.004   0.0000   0.0000   41.174   0.8137  ?   ?       ?      ? 
1 1 1  -16    5   10 o   22.896   0.6541  524.598   29.952  524.598   29.952   0.0000   0.0000   22.896   0.6541  ?   ?       ?      ? 
1 1 1  -16    5   11 o   59.415   1.0331  3536.29  122.767  3536.29  122.767   0.0000   0.0000   59.415   1.0331  ?   ?       ?      ? 
1 1 1  -16    5   12 o   21.432   0.6408  459.650   27.467  459.650   27.467   0.0000   0.0000   21.432   0.6408  ?   ?       ?      ? 
1 1 1  -16    5   13 o  112.629   1.7765 12755.40  400.180 12755.40  400.180   0.0000   0.0000  112.629   1.7765  ?   ?       ?      ? 
1 1 1  -16    5   14 o   50.491   0.9107  2553.02   91.962  2553.02   91.962   0.0000   0.0000   50.491   0.9107  ?   ?       ?      ? 
1 1 1  -16    5   15 o   46.716   0.7482  2178.06   65.923  2212.74  114.543  2160.89   80.613   46.978   1.2191   46.454   0.8677 0.5237427 1.496346 
1 1 1  -16    5   16 o   49.203   0.7751  2423.49   71.831  2436.37  124.813  2417.11   87.834   49.281   1.2663   49.125   0.8940 0.1559753 1.550107 
1 1 1  -16    5   17 o   40.118   0.6721  1587.04   51.089  1691.54   88.933  1535.57   62.415   41.076   1.0825   39.159   0.7969 1.916904 1.344246 
1 1 1  -16    5   18 o   39.882   0.6813  1597.69   51.086  1582.56   88.765  1605.18   62.468   39.726   1.1172   40.038   0.7801 -0.3115158 1.362628 
1 1 1  -16    5   19 o   7.5536   0.8317   63.947   10.925   43.866   18.577   74.564   13.508   6.4786   1.4678   8.6286   0.7827 -2.149999 1.663422 
1 1 1  -16    5   20 o   13.416   0.5871  183.062   14.668  172.579   25.618  188.175   17.891   13.121   0.9762   13.710   0.6525 -0.5893307 1.174216 
1 1 1  -16    5   21 o   40.612   0.5542  1652.24   45.015  1660.03   63.431  1644.34   63.894   40.709   0.7791   40.515   0.7885 0.1936798 1.108488 
1 1 1  -16    5   22 f   30.263   0.4800  917.378   29.038  881.582   40.847  953.950   41.288   29.666   0.6885   30.861   0.6689 -1.195097 0.9599181 
1 1 1  -16    5   23 o   40.043   0.5499  1607.21   44.037  1587.11   62.066  1627.59   62.491   39.790   0.7799   40.295   0.7754 -0.5047264 1.099800 
1 1 1  -16    5   24 o   63.661   0.7623  4073.71   97.061  4038.64  137.096  4108.95  137.436   63.386   1.0814   63.937   1.0748 -0.5514221 1.524688 
1 1 1  -16    5   25 o   27.642   0.4656  765.797   25.733  744.351   36.287  787.493   36.498   27.252   0.6658   28.032   0.6510 -0.7800198 0.9311715 
1 1 1  -16    5   26 o   3.1377   0.8624   6.0867   7.7906   7.7162   11.005   4.4498   11.030   3.2603   1.2326   3.0150   1.2066 0.2452986 1.724810 
1 1 1  -16    5   27 o   50.191   0.6395  2532.56   64.189  2506.60   90.608  2558.71   90.946   49.932   0.9073   50.451   0.9013 -0.5180740 1.278915 
1 1 1  -16    5   28 o   25.945   0.4612  675.108   23.928  681.646   33.762  668.509   33.918   26.072   0.6475   25.819   0.6569 0.2534962 0.9223249 
1 1 1  -16    5   29 o   21.318   0.4478  455.766   19.092  459.658   26.904  451.818   27.096   21.410   0.6283   21.226   0.6383 0.1843166 0.8956453 
1 1 1  -16    5   30 o   5.3283   0.8530   29.850   8.8787   29.229   12.478   30.487   12.636   5.2713   1.2093   5.3854   1.2035 -0.1140494 1.706096 
1 1 1  -16    5   31 o   13.092   0.4792  172.122   12.541  176.124   17.565  167.960   17.910   13.249   0.6629   12.936   0.6923 0.3127031 0.9584975 
1 1 1  -16    5   32 o   28.368   0.4805  808.144   27.260  808.621   38.544  807.666   38.559   28.377   0.6791   28.360   0.6798 0.1686668E-01 0.9609307 
1 1 1  -16    5   33 o   17.844   0.4557  319.765   16.264  322.487   23.019  317.053   22.981   17.920   0.6423   17.768   0.6467 0.1521301 0.9114329 
1 1 1  -16    5   34 o   38.782   0.5536  1514.11   42.937  1486.44   60.647  1541.91   60.798   38.425   0.7892   39.140   0.7767 -0.7145920 1.107256 
1 1 1  -16    5   35 o   30.213   0.4967  918.206   29.997  953.760   42.407  882.604   42.436   30.802   0.6884   29.624   0.7162 1.177683 0.9934224 
1 1 1  -16    5   36 o   6.5946   0.9532   48.338   11.368   37.294   20.410   53.304   13.688   5.9256   1.6574   7.2636   0.9422 -1.338012 1.906464 
1 1 1  -16    5   37 o   10.027   0.7020   98.474   13.195  111.350   23.738   92.716   15.874   10.467   1.1339   9.5871   0.8279 0.8797140 1.403996 
1 1 1  -16    5   38 o   16.450   0.5977  271.397   18.418  278.420   32.487  268.071   22.358   16.579   0.9797   16.322   0.6849 0.2578392 1.195406 
1 1 1  -16    5   39 f   27.999   0.5932  791.199   31.592  788.405   39.034  796.505   53.787   27.974   0.6977   28.025   0.9596 -0.5061531E-01 1.186453 
1 1 1  -16    5   40 o   16.873   0.9242  288.707   31.188  288.707   31.188   0.0000   0.0000   16.873   0.9242  ?   ?       ?      ? 
1 1 1  -16    5   41 o   5.0719   1.6671   26.300   19.564   26.300   19.564   0.0000   0.0000   5.0719   1.6671  ?   ?       ?      ? 
1 1 1  -16    5   42 o   3.1313   0.9972  -7.8308   13.150  -1.7730   16.688 -17.7547   21.359   3.1985   1.3927   3.0641   1.4276 0.1344182 1.994405 
1 1 1  -16    5   43 o   8.5870   0.7755   76.556   12.837   73.762   20.929   78.240   16.253   8.4243   1.2422   8.7496   0.9288 -0.3253241 1.551003 
1 1 1  -16    5   44 o   11.230   0.6707  130.759   14.481  124.707   23.689  134.370   18.298   10.977   1.0790   11.483   0.7967 -0.5059681 1.341313 
1 1 1  -16    5   45 o   9.8073   0.8348  111.238   14.088   74.948   23.542  131.485   17.584   8.2609   1.4792   11.354   0.7744 -3.092715 1.669665 
1 1 1  -16    5   46 o   12.084   0.5545  149.568   13.384  159.021   18.990  140.240   18.865   12.472   0.7613   11.697   0.8064 0.7752247 1.109021 
1 1 1  -16    5   47 o   3.8205   0.9702   13.884   9.6357   18.683   13.482   8.8736   13.777   4.1834   1.3843   3.4575   1.3596 0.7259274 1.940351 
1 1 1  -16    5   48 o   4.7305   0.9477   24.977   9.9786   13.706   14.027   36.523   14.198   3.7733   1.3986   5.6877   1.2792 -1.914374 1.895339 
1 1 1  -16    5   49 o   2.0688   0.7064 -18.8625   8.9582 -26.8649   13.062 -11.7554   12.309   1.9027   0.9400   2.2350   1.0547 -0.3323605 1.412804 
1 1 1  -16    5   50 o   2.9756   0.9080   1.9507   9.7716   2.7812   14.850   1.3165   12.977   3.0938   1.3304   2.8575   1.2362 0.2362921 1.816033 
1 1 1  -16    5   51 o   3.5040   0.9034   4.3379   10.050   27.913   15.142 -14.2231   13.435   4.7645   1.4552   2.2436   1.0710 2.520914 1.806886 
1 1 1  -16    6    1 o   7.3260   1.0337   55.361   14.822   36.207   20.507   76.314   21.448   5.9254   1.6627   8.7266   1.2289 -2.801141 2.067499 
1 1 1  -16    6    2 o   80.363   1.3368  6492.46  214.773  6282.62  303.955  6701.70  303.514   79.059   1.9223   81.667   1.8582 -2.608040 2.673656 
1 1 1  -16    6    3 o   91.032   1.4841  8338.65  270.147  8537.42  382.485  8140.80  381.606   92.121   2.0760   89.944   2.1214 2.177177 2.968151 
1 1 1  -16    6    4 o   79.745   1.3246  6391.30  211.232  6290.92  299.322  6490.90  298.136   79.117   1.8916   80.373   1.8547 -1.255409 2.649189 
1 1 1  -16    6    5 o   40.638   0.8171  1654.32   66.396  1698.07   94.440  1611.57   93.366   41.170   1.1470   40.106   1.1640 1.063374 1.634132 
1 1 1  -16    6    6 o   35.704   0.7693  1275.85   54.935  1275.85   54.935   0.0000   0.0000   35.704   0.7693  ?   ?       ?      ? 
1 1 1  -16    6    7 o   25.498   0.6851  650.602   34.936  650.602   34.936   0.0000   0.0000   25.498   0.6851  ?   ?       ?      ? 
1 1 1  -16    6    8 o   69.560   1.1746  4848.67  163.409  4848.67  163.409   0.0000   0.0000   69.560   1.1746  ?   ?       ?      ? 
1 1 1  -16    6    9 o   11.886   0.7206  141.396   17.130  141.396   17.130   0.0000   0.0000   11.886   0.7206  ?   ?       ?      ? 
1 1 1  -16    6   10 o   14.449   0.6718  208.931   19.413  208.931   19.413   0.0000   0.0000   14.449   0.6718  ?   ?       ?      ? 
1 1 1  -16    6   11 o   42.051   0.8164  1770.28   68.658  1770.28   68.658   0.0000   0.0000   42.051   0.8164  ?   ?       ?      ? 
1 1 1  -16    6   12 o   92.089   1.4813  8513.06  272.822  8513.06  272.822   0.0000   0.0000   92.089   1.4813  ?   ?       ?      ? 
1 1 1  -16    6   13 o   80.217   1.3075  6453.79  209.769  6453.79  209.769   0.0000   0.0000   80.217   1.3075  ?   ?       ?      ? 
1 1 1  -16    6   14 o   19.155   0.6241  367.168   23.911  367.168   23.911   0.0000   0.0000   19.155   0.6241  ?   ?       ?      ? 
1 1 1  -16    6   15 o   5.7123   0.9680   32.588   10.409   29.591   12.664   38.825   18.271   5.3266   1.2156   6.0979   1.5068 -0.7713022 1.936048 
1 1 1  -16    6   16 o   49.125   0.7826  2441.04   72.120  2356.95  125.013  2482.98   88.295   48.463   1.2898   49.788   0.8867 -1.325108 1.565178 
1 1 1  -16    6   17 o   26.321   0.5705  692.439   28.311  697.898   49.143  689.727   34.636   26.393   0.9310   26.250   0.6597 0.1425762 1.141049 
1 1 1  -16    6   18 o   17.348   0.5587  307.723   18.157  282.803   31.136  320.565   22.350   16.800   0.9267   17.896   0.6244 -1.096310 1.117424 
1 1 1  -16    6   19 o   35.379   0.6354  1255.26   42.273  1251.35   73.539  1257.19   51.662   35.326   1.0409   35.433   0.7290 -0.1072311 1.270773 
1 1 1  -16    6   20 o   24.199   0.5501  578.917   25.148  609.412   43.924  564.047   30.672   24.661   0.8906   23.737   0.6461 0.9239578 1.100254 
1 1 1  -16    6   21 o   25.508   0.4551  651.342   23.213  639.754   32.477  663.445   33.191   25.277   0.6424   25.740   0.6447 -0.4636345 0.9101633 
1 1 1  -16    6   22 o   11.726   0.4790  137.775   11.228  139.317   15.696  136.159   16.068   11.793   0.6655   11.658   0.6891 0.1351547 0.9579835 
1 1 1  -16    6   23 o   43.732   0.5800  1917.77   50.729  1888.30   71.488  1947.66   71.997   43.393   0.8237   44.071   0.8168 -0.6777229 1.160056 
1 1 1  -16    6   24 o   24.027   0.4488  578.494   21.560  587.326   30.341  569.485   30.641   24.212   0.6266   23.841   0.6426 0.3717194 0.8975136 
1 1 1  -16    6   25 o   40.252   0.5526  1625.62   44.488  1612.92   62.743  1638.47   63.089   40.094   0.7825   40.411   0.7806 -0.3167152 1.105247 
1 1 1  -16    6   26 o   6.1757   0.7376   39.098   8.8834   41.532   12.380   36.515   12.754   6.4264   0.9632   5.9251   1.1172 0.5013518 1.475148 
1 1 1  -16    6   27 o   43.076   0.5778  1863.81   49.775  1822.17   70.171  1905.97   70.615   42.590   0.8238   43.562   0.8105 -0.9715042 1.155679 
1 1 1  -16    6   28 o   33.307   0.5048  1113.05   33.629  1108.64   47.382  1117.53   47.737   33.241   0.7127   33.373   0.7152 -0.1326065 1.009683 
1 1 1  -16    6   29 o   23.851   0.4548  570.622   21.691  571.372   30.452  569.849   30.904   23.867   0.6379   23.834   0.6483 0.3303337E-01 0.9095588 
1 1 1  -16    6   30 o   25.992   0.4654  677.949   24.190  659.680   33.993  696.690   34.429   25.637   0.6630   26.348   0.6534 -0.7107277 0.9308214 
1 1 1  -16    6   31 o   25.546   0.4659  654.758   23.803  645.870   33.546  663.772   33.781   25.371   0.6611   25.721   0.6567 -0.3497944 0.9318338 
1 1 1  -16    6   32 o   15.264   0.4631  233.797   14.127  222.255   19.721  245.962   20.247   14.876   0.6628   15.651   0.6468 -0.7749176 0.9261358 
1 1 1  -16    6   33 o   27.379   0.4770  753.325   26.115  766.153   36.752  740.243   37.115   27.616   0.6654   27.142   0.6837 0.4744282 0.9540690 
1 1 1  -16    6   34 o   17.610   0.4598  311.467   16.191  305.525   22.699  317.623   23.103   17.439   0.6508   17.781   0.6496 -0.3420563 0.9195645 
1 1 1  -16    6   35 o   14.089   0.4843  199.785   13.629  207.529   19.077  191.711   19.478   14.370   0.6638   13.807   0.7054 0.5629225 0.9685676 
1 1 1  -16    6   36 o   26.045   0.6776  681.987   35.298   0.0000   0.0000  681.987   35.298  ?   ?    26.045   0.6776      ?      ? 
1 1 1  -16    6   37 o   12.127   0.7388  148.119   17.920   0.0000   0.0000  148.119   17.920  ?   ?    12.127   0.7388      ?      ? 
1 1 1  -16    6   38 o   19.506   0.6676  382.815   26.045   0.0000   0.0000  382.815   26.045  ?   ?    19.506   0.6676      ?      ? 
1 1 1  -16    6   39 o   8.3943   0.9598   75.129   14.939  110.281   21.776   43.876   20.533   10.413   1.0456   6.3755   1.6099 4.037592 1.919680 
1 1 1  -16    6   40 o   2.8582   1.3053 -10.2106   16.618 -10.2106   16.618   0.0000   0.0000   2.8582   1.3053  ?   ?       ?      ? 
1 1 1  -16    6   41 o   15.207   0.7116  233.489   21.642  233.489   21.642   0.0000   0.0000   15.207   0.7116  ?   ?       ?      ? 
1 1 1  -16    6   42 o   3.9085   1.0971   9.6508   11.766   9.0301   13.864   11.249   22.245   3.5483   1.3728   4.2687   1.7116 -0.7203422 2.194140 
1 1 1  -16    6   43 o   6.6415   1.1331   47.408   14.874   37.334   19.547   61.262   22.923   5.8198   1.6198   7.4631   1.5847 -1.643354 2.266120 
1 1 1  -16    6   44 o   4.8936   1.0207   26.968   11.320   13.121   18.436   35.348   14.342   4.0904   1.5829   5.6968   1.2889 -1.606407 2.041305 
1 1 1  -16    6   45 o   3.1532   0.8898  -1.4688   10.514 -29.4960   16.967   16.001   13.396   2.3026   1.1240   4.0038   1.3798 -1.701210 1.779669 
1 1 1  -16    6   46 o   18.122   0.4951  334.815   17.937  347.163   25.501  322.722   25.236   18.458   0.6908   17.787   0.7094 0.6706333 0.9901627 
1 1 1  -16    6   47 o   10.219   0.5873  108.061   11.988  102.492   17.025  113.537   16.883   9.9473   0.8558   10.491   0.8047 -0.5432587 1.174666 
1 1 1  -16    6   48 o   23.306   0.4983  558.767   23.224  559.178   32.931  558.360   32.758   23.313   0.7063   23.299   0.7030 0.1402473E-01 0.9965206 
1 1 1  -16    6   49 o   4.4774   0.9731   22.277   10.039   32.312   14.498   13.034   13.914   5.2694   1.3648   3.6854   1.3876 1.584001 1.946286 
1 1 1  -16    6   50 o   8.3920   0.7098   75.173   11.749   93.832   17.491   59.836   15.858   9.3730   0.9331   7.4109   1.0699 1.962102 1.419632 
1 1 1  -16    6   51 o   6.2425   0.8980   44.802   11.024   61.243   16.477   31.479   14.832   7.4165   1.1108   5.0685   1.4112 2.348023 1.795911 
1 1 1  -16    7    1 o   37.551   0.8020  1412.72   60.233  1426.33   85.475  1399.30   84.893   37.731   1.1327   37.372   1.1358 0.3594437 1.604057 
1 1 1  -16    7    2 o   56.003   1.0087  3145.88  112.948  3237.01  160.141  3055.66  159.328   56.813   1.4094   55.194   1.4433 1.618267 2.017318 
1 1 1  -16    7    3 o   25.946   0.6983  674.250   36.203  711.568   51.486  637.753   50.917   26.657   0.9657   25.235   1.0088 1.422049 1.396556 
1 1 1  -16    7    4 o   44.164   1.2228  1954.71  108.011  1954.71  108.011   0.0000   0.0000   44.164   1.2228  ?   ?       ?      ? 
1 1 1  -16    7    5 o   21.358   0.6798  456.496   29.039  456.496   29.039   0.0000   0.0000   21.358   0.6798  ?   ?       ?      ? 
1 1 1  -16    7    6 o   18.345   0.6741  336.769   24.733  336.769   24.733   0.0000   0.0000   18.345   0.6741  ?   ?       ?      ? 
1 1 1  -16    7    7 o   29.745   0.7124  885.470   42.381  885.470   42.381   0.0000   0.0000   29.745   0.7124  ?   ?       ?      ? 
1 1 1  -16    7    8 o   36.495   0.7688  1333.20   56.116  1333.20   56.116   0.0000   0.0000   36.495   0.7688  ?   ?       ?      ? 
1 1 1  -16    7    9 o   41.932   0.8229  1760.28   69.008  1760.28   69.008   0.0000   0.0000   41.932   0.8229  ?   ?       ?      ? 
1 1 1  -16    7   10 o   41.393   0.8134  1715.36   67.338  1715.36   67.338   0.0000   0.0000   41.393   0.8134  ?   ?       ?      ? 
1 1 1  -16    7   11 o   48.900   0.8979  2394.59   87.811  2394.59   87.811   0.0000   0.0000   48.900   0.8979  ?   ?       ?      ? 
1 1 1  -16    7   12 o   61.265   1.0527  3760.57  128.992  3760.57  128.992   0.0000   0.0000   61.265   1.0527  ?   ?       ?      ? 
1 1 1  -16    7   13 o  111.001   1.7513 12386.93  388.792 12386.93  388.792   0.0000   0.0000  111.001   1.7513  ?   ?       ?      ? 
1 1 1  -16    7   14 o   82.818   1.1561  6859.63  181.138  6790.33  222.115  6997.23  312.988   82.262   1.3500   83.373   1.8770 -1.110962 2.312107 
1 1 1  -16    7   15 o   79.439   1.1141  6306.38  167.481  6230.29  205.318  6457.67  289.533   78.792   1.3029   80.086   1.8076 -1.293808 2.228252 
1 1 1  -16    7   16 o   36.762   0.7470  1354.25   54.915  1377.69   78.588  1331.89   76.766   37.072   1.0599   36.451   1.0530 0.6208344 1.494081 
1 1 1  -16    7   17 o   33.196   0.6232  1107.46   38.907  1093.42   67.510  1114.44   47.609   33.028   1.0220   33.364   0.7135 -0.3363190 1.246428 
1 1 1  -16    7   18 o   34.614   0.6327  1205.15   41.202  1186.76   71.391  1214.34   50.453   34.403   1.0376   34.825   0.7244 -0.4213028 1.265407 
1 1 1  -16    7   19 o   41.511   0.7054  1753.65   54.764  1652.50   94.855  1804.22   67.072   40.580   1.1688   42.442   0.7902 -1.862400 1.410792 
1 1 1  -16    7   20 o   22.983   0.5508  528.359   23.800  531.473   41.510  526.834   29.049   23.027   0.9013   22.940   0.6332 0.8719444E-01 1.101515 
1 1 1  -16    7   21 o   44.219   0.7230  1967.52   60.190  1948.73  104.269  1976.91   73.711   44.032   1.1840   44.407   0.8300 -0.3748093 1.445933 
1 1 1  -16    7   22 o   15.118   0.4483  228.562   13.536  211.798   18.772  246.715   19.535   14.541   0.6455   15.695   0.6223 -1.153851 0.8966361 
1 1 1  -16    7   23 o   35.271   0.5140  1247.14   36.253  1265.28   51.038  1228.67   51.504   35.530   0.7182   35.011   0.7356 0.5196686 1.028053 
1 1 1  -16    7   24 o   22.665   0.4441  514.588   20.126  503.278   28.213  526.307   28.719   22.411   0.6294   22.919   0.6265 -0.5072384 0.8881153 
1 1 1  -16    7   25 o   31.843   0.4912  1016.73   31.279  1011.74   44.000  1021.83   44.474   31.764   0.6926   31.921   0.6966 -0.1574306 0.9823425 
1 1 1  -16    7   26 o   57.188   0.7025  3291.05   80.335  3210.53  113.306  3372.44  113.918   56.481   1.0030   57.895   0.9838 -1.413666 1.405011 
1 1 1  -16    7   27 o   36.677   0.5277  1350.18   38.707  1334.27   54.541  1366.32   54.942   36.459   0.7480   36.895   0.7446 -0.4359093 1.055388 
1 1 1  -16    7   28 o   20.839   0.4455  435.391   18.567  431.432   26.114  439.439   26.405   20.743   0.6295   20.935   0.6306 -0.1914902 0.8910349 
1 1 1  -16    7   29 o   35.645   0.5227  1276.08   37.264  1254.82   52.520  1297.64   52.880   35.346   0.7430   35.945   0.7356 -0.5996819 1.045483 
1 1 1  -16    7   30 o   14.359   0.4784  206.787   13.732  215.008   19.716  199.043   19.136   14.636   0.6736   14.082   0.6795 0.5543356 0.9567306 
1 1 1  -16    7   31 o   26.212   0.4727  689.580   24.780  693.827   35.158  685.388   34.930   26.292   0.6686   26.132   0.6684 0.1603451 0.9453754 
1 1 1  -16    7   32 o   23.632   0.4617  560.963   21.802  530.914   30.670  591.654   30.997   22.990   0.6670   24.274   0.6385 -1.284033 0.9233584 
1 1 1  -16    7   33 o   27.432   0.5738  750.687   29.979  780.802   51.311  735.079   36.940   27.818   0.9223   27.046   0.6829 0.7722816 1.147582 
1 1 1  -16    7   34 o   36.975   0.6638  1391.34   46.310  1346.70   79.340  1414.41   57.035   36.460   1.0880   37.489   0.7607 -1.028927 1.327574 
1 1 1  -16    7   35 o   4.8560   1.3289   24.826   13.282   0.0000   0.0000   24.826   13.282  ?   ?    4.8560   1.3289      ?      ? 
1 1 1  -16    7   36 o   13.682   0.7005  188.301   19.169   0.0000   0.0000  188.301   19.169  ?   ?    13.682   0.7005      ?      ? 
1 1 1  -16    7   37 o   20.489   0.6635  422.260   27.188   0.0000   0.0000  422.260   27.188  ?   ?    20.489   0.6635      ?      ? 
1 1 1  -16    7   38 o   21.838   0.5661  483.067   23.566  487.237   29.278  475.395   39.713   22.003   0.6653   21.673   0.9162 0.3306828 1.132295 
1 1 1  -16    7   39 o   23.179   0.5675  539.913   25.182  533.089   31.282  552.475   42.444   23.005   0.6799   23.353   0.9088 -0.3479519 1.134957 
1 1 1  -16    7   40 o   12.935   0.6052  167.549   15.103  162.419   18.876  176.677   25.177   12.683   0.7441   13.187   0.9546 -0.5039988 1.210406 
1 1 1  -16    7   41 o   15.124   0.6405  227.179   17.887  218.950   21.337  246.633   32.807   14.719   0.7248   15.530   1.0563 -0.8109770 1.281053 
1 1 1  -16    7   42 o   11.655   0.7465  142.470   15.574  146.559   18.491  132.489   28.890   12.021   0.7691   11.289   1.2795 0.7313023 1.492919 
1 1 1  -16    7   43 o   10.393   0.7648  107.884   14.452  103.108   17.026  120.200   27.339   10.057   0.8465   10.730   1.2740 -0.6729383 1.529555 
1 1 1  -16    7   44 o   22.388   0.5882  512.663   25.024  510.659   42.516  513.726   30.953   22.278   0.9542   22.497   0.6879 -0.2190495 1.176334 
1 1 1  -16    7   45 o   7.9435   0.8310   67.621   12.272   64.435   20.293   69.458   15.409   7.6804   1.3714   8.2067   0.9388 -0.5262980 1.661970 
1 1 1  -16    7   46 o   8.9031   0.7614   79.023   13.125   99.947   22.236   67.836   16.259   9.7379   1.1417   8.0683   1.0076 1.669561 1.522750 
1 1 1  -16    7   47 o   14.925   0.5139  228.692   15.292  253.952   22.025  205.181   21.249   15.735   0.6999   14.116   0.7526 1.619044 1.027768 
1 1 1  -16    7   48 o   3.3191   0.9208   6.1885   9.5424   16.192   13.670  -3.3199   13.327   3.9390   1.3914   2.6993   1.2064 1.239784 1.841615 
1 1 1  -16    7   49 o   9.6531   0.6698  102.197   12.412   74.766   18.188  126.106   16.980   8.3042   1.0951   11.002   0.7717 -2.697870 1.339672 
1 1 1  -16    7   50 o   3.3185   0.9036   2.6298   9.8272   22.493   14.846 -12.8608   13.111   4.3716   1.4530   2.2653   1.0748 2.106306 1.807255 
1 1 1  -16    8    1 o   39.086   0.8162  1531.06   63.765  1602.07   90.683  1461.61   89.681   39.984   1.1340   38.188   1.1742 1.795887 1.632370 
1 1 1  -16    8    2 o   32.769   1.0690  1075.79   70.060  1075.79   70.060   0.0000   0.0000   32.769   1.0690  ?   ?       ?      ? 
1 1 1  -16    8    3 o   50.439   1.3300  2551.27  134.163  2551.27  134.163   0.0000   0.0000   50.439   1.3300  ?   ?       ?      ? 
1 1 1  -16    8    4 o   36.132   0.7818  1306.80   56.492  1306.80   56.492   0.0000   0.0000   36.132   0.7818  ?   ?       ?      ? 
1 1 1  -16    8    5 o   32.293   0.7438  1043.78   48.040  1043.78   48.040   0.0000   0.0000   32.293   0.7438  ?   ?       ?      ? 
1 1 1  -16    8    6 f   2.5527   1.1381  -4.8984   11.782  -4.8984   11.782   0.0000   0.0000   2.5527   1.1381  ?   ?       ?      ? 
1 1 1  -16    8    7 o   21.314   0.6677  454.616   28.462  454.616   28.462   0.0000   0.0000   21.314   0.6677  ?   ?       ?      ? 
1 1 1  -16    8    8 o   53.540   0.9651  2871.11  103.342  2871.11  103.342   0.0000   0.0000   53.540   0.9651  ?   ?       ?      ? 
1 1 1  -16    8    9 o   21.196   0.6560  449.626   27.811  449.626   27.811   0.0000   0.0000   21.196   0.6560  ?   ?       ?      ? 
1 1 1  -16    8   10 o   12.084   0.7111  146.148   17.185  146.148   17.185   0.0000   0.0000   12.084   0.7111  ?   ?       ?      ? 
1 1 1  -16    8   11 o   38.121   0.7732  1454.71   58.952  1454.71   58.952   0.0000   0.0000   38.121   0.7732  ?   ?       ?      ? 
1 1 1  -16    8   12 o   42.559   0.8202  1813.39   69.814  1813.39   69.814   0.0000   0.0000   42.559   0.8202  ?   ?       ?      ? 
1 1 1  -16    8   13 o   58.740   0.8774  3461.57   97.366  3463.85  119.511  3457.06  167.908   58.797   1.0163   58.682   1.4306 0.1141777 1.754891 
1 1 1  -16    8   14 o   17.145   0.5351  287.361   17.512  272.291   21.486  317.181   30.224   16.494   0.6513   17.796   0.8492 -1.302204 1.070193 
1 1 1  -16    8   15 o   32.598   0.6036  1059.87   37.273  1050.56   45.769  1078.22   64.229   32.395   0.7064   32.802   0.9790 -0.4073601 1.207286 
1 1 1  -16    8   16 o   4.0705   0.9887   15.182   9.3751   16.177   11.383   13.083   16.529   4.0389   1.2665   4.1021   1.5186 -0.6318903E-01 1.977427 
1 1 1  -16    8   17 o   50.871   0.7919  2586.57   76.021  2624.02  131.894  2567.93   93.028   51.121   1.2900   50.622   0.9188 0.4984322 1.583808 
1 1 1  -16    8   18 f   49.920   0.7753  2483.45   73.180  2549.40  126.820  2450.53   89.603   50.389   1.2584   49.451   0.9060 0.9383812 1.550614 
1 1 1  -16    8   19 o   23.131   0.5695  550.408   24.407  496.479   42.504  576.940   29.813   22.254   0.9550   24.007   0.6209 -1.752819 1.139086 
1 1 1  -16    8   20 o   41.120   0.6935  1703.30   53.672  1675.98   92.886  1716.99   65.761   40.849   1.1370   41.392   0.7944 -0.5433350 1.386968 
1 1 1  -16    8   21 o   11.044   0.6069  120.354   12.709  128.438   22.092  116.355   15.537   11.312   0.9765   10.776   0.7209 0.5361805 1.213795 
1 1 1  -16    8   22 o   16.995   0.5463  291.935   17.397  282.680   30.241  296.513   21.270   16.784   0.9009   17.206   0.6181 -0.4213009 1.092515 
1 1 1  -16    8   23 o   44.504   0.5864  1987.00   52.195  1980.38   73.526  1993.72   74.108   44.429   0.8275   44.578   0.8312 -0.1486702 1.172862 
1 1 1  -16    8   24 o   26.241   0.4585  690.001   24.052  659.933   33.733  721.096   34.304   25.659   0.6573   26.823   0.6394 -1.164385 0.9170546 
1 1 1  -16    8   25 o   58.350   0.7130  3425.95   83.181  3321.51  117.316  3531.54  117.958   57.451   1.0210   59.249   0.9954 -1.797760 1.425964 
1 1 1  -16    8   26 o   8.2767   0.6172   68.290   10.135   73.154   15.531   64.682   13.376   8.5294   0.9105   8.0239   0.8335 0.5055342 1.234372 
1 1 1  -16    8   27 o   45.728   0.6037  2101.26   55.203  2145.76   78.101  2056.82   78.036   46.214   0.8450   45.242   0.8624 0.9723625 1.207395 
1 1 1  -16    8   28 o   15.009   0.4645  225.856   13.929  241.404   19.952  211.077   19.453   15.514   0.6431   14.505   0.6706 1.009093 0.9290957 
1 1 1  -16    8   29 o   17.168   0.5553  301.430   17.938  280.535   30.587  312.384   22.147   16.690   0.9163   17.645   0.6276 -0.9548206 1.110609 
1 1 1  -16    8   30 o   32.963   0.6207  1096.86   38.683  1081.24   66.349  1104.90   47.612   32.752   1.0129   33.174   0.7176 -0.4216423 1.241331 
1 1 1  -16    8   31 o   18.863   0.5552  364.926   19.669  336.697   33.583  379.664   24.266   18.277   0.9187   19.450   0.6238 -1.172367 1.110493 
1 1 1  -16    8   32 o   25.987   0.5844  693.680   28.539  638.687   48.628  722.574   35.248   25.153   0.9667   26.822   0.6571 -1.669039 1.168829 
1 1 1  -16    8   33 o   16.593   0.5688  284.484   17.746  254.990   29.965  300.417   22.023   15.892   0.9427   17.295   0.6367 -1.402507 1.137612 
1 1 1  -16    8   34 o   16.347   0.4643  268.545   15.177  261.235   21.458  275.862   21.468   16.123   0.6654   16.570   0.6478 -0.4473515 0.9286720 
1 1 1  -16    8   35 o   4.9491   1.0060   27.369   10.894   11.561   19.551   34.488   13.120   4.1740   1.6260   5.7243   1.1850 -1.550306 2.011978 
1 1 1  -16    8   36 o   7.4365   0.8551   52.100   11.835   73.379   21.423   42.753   14.199   8.4813   1.2629   6.3918   1.1532 2.089506 1.710205 
1 1 1  -16    8   37 o   15.438   0.6226  246.605   17.679  225.530   31.271  256.507   21.433   14.909   1.0487   15.968   0.6711 -1.059318 1.245109 
1 1 1  -16    8   38 o   17.331   0.5667  305.144   18.795  309.815   23.502  296.853   31.308   17.542   0.6699   17.121   0.9143 0.4208412 1.133450 
1 1 1  -16    8   39 o   14.694   0.5839  217.657   16.545  215.856   20.768  220.786   27.371   14.632   0.7097   14.756   0.9275 -0.1237316 1.167840 
1 1 1  -16    8   40 o   17.930   0.5695  322.994   19.719  316.637   24.739  334.069   32.652   17.716   0.6982   18.145   0.8998 -0.4285946 1.138905 
1 1 1  -16    8   41 o   15.104   0.6590  235.211   18.079  239.296   21.590  225.624   33.073   15.387   0.7016   14.821   1.1158 0.5659351 1.318014 
1 1 1  -16    8   42 o   9.3846   0.8166   88.683   13.778   85.782   16.152   96.434   26.402   9.1735   0.8804   9.5958   1.3757 -0.4223404 1.633295 
1 1 1  -16    8   43 o   10.681   0.7965  122.441   15.021  127.962   17.787  108.711   28.048   11.211   0.7933   10.151   1.3815 1.059628 1.593043 
1 1 1  -16    8   44 o   7.0198   0.9174   53.358   12.087   50.630   19.852   54.966   15.236   6.7539   1.5078   7.2857   1.0456 -0.5317125 1.834890 
1 1 1  -16    8   45 o   11.695   0.6628  139.189   14.947  148.900   24.995  133.784   18.649   11.964   1.0446   11.427   0.8160 0.5368624 1.325590 
1 1 1  -16    8   46 o   12.428   0.6562  163.556   15.528  148.047   25.510  172.685   19.572   11.874   1.0742   12.982   0.7538 -1.108222 1.312346 
1 1 1  -16    8   47 o   11.279   0.5678  131.907   12.772  120.367   17.988  143.640   18.138   10.764   0.8355   11.793   0.7690 -1.028420 1.135575 
1 1 1  -16    8   48 o   6.4694   0.8347   47.469   10.265   67.233   14.610   28.201   14.425   7.9985   0.9133   4.9403   1.3974 3.058219 1.669358 
1 1 1  -16    8   49 o   8.0290   0.7223   68.883   11.554   77.097   17.208   62.140   15.590   8.4643   1.0165   7.5937   1.0265 0.8706303 1.444640 
1 1 1  -16    8   50 f   3.8339   1.0083   15.600   10.340   17.449   14.838   13.855   14.418   3.9682   1.4437   3.6995   1.4078 0.2686453 2.016508 
1 1 1  -16    9    1 o   23.248   0.7074  540.948   32.892  540.948   32.892   0.0000   0.0000   23.248   0.7074  ?   ?       ?      ? 
1 1 1  -16    9    2 o   28.664   0.7281  822.374   41.741  822.374   41.741   0.0000   0.0000   28.664   0.7281  ?   ?       ?      ? 
1 1 1  -16    9    3 o   50.211   0.9363  2524.93   94.028  2524.93   94.028   0.0000   0.0000   50.211   0.9363  ?   ?       ?      ? 
1 1 1  -16    9    4 o   65.114   1.1242  4249.03  146.404  4249.03  146.404   0.0000   0.0000   65.114   1.1242  ?   ?       ?      ? 
1 1 1  -16    9    5 o   6.0639   1.1934   38.146   13.958   38.146   13.958   0.0000   0.0000   6.0639   1.1934  ?   ?       ?      ? 
1 1 1  -16    9    6 o  106.768   1.7059 11457.46  364.271 11457.46  364.271   0.0000   0.0000  106.768   1.7059  ?   ?       ?      ? 
1 1 1  -16    9    7 o   43.698   0.8503  1911.94   74.313  1911.94   74.313   0.0000   0.0000   43.698   0.8503  ?   ?       ?      ? 
1 1 1  -16    9    8 o   24.930   0.6761  621.981   33.712  621.981   33.712   0.0000   0.0000   24.930   0.6761  ?   ?       ?      ? 
1 1 1  -16    9    9 o   26.565   0.6802  706.266   36.141  706.266   36.141   0.0000   0.0000   26.565   0.6802  ?   ?       ?      ? 
1 1 1  -16    9   10 o   25.663   0.6697  659.122   34.375  659.122   34.375   0.0000   0.0000   25.663   0.6697  ?   ?       ?      ? 
1 1 1  -16    9   11 o   34.454   0.7366  1188.26   50.758  1188.26   50.758   0.0000   0.0000   34.454   0.7366  ?   ?       ?      ? 
1 1 1  -16    9   12 o   45.554   0.8534  2078.12   77.751  2078.12   77.751   0.0000   0.0000   45.554   0.8534  ?   ?       ?      ? 
1 1 1  -16    9   13 o   64.826   0.9505  4225.18  116.285  4238.82  142.691  4198.20  200.652   65.023   1.0972   64.628   1.5524 0.3949356 1.900982 
1 1 1  -16    9   14 o   26.755   0.5569  706.491   28.336  684.599   34.772  749.766   48.890   26.152   0.6648   27.358   0.8935 -1.205803 1.113704 
1 1 1  -16    9   15 o   20.086   0.5406  406.978   20.428  412.946   25.057  395.151   35.275   20.312   0.6168   19.861   0.8881 0.4516754 1.081237 
1 1 1  -16    9   16 o   32.203   0.6165  1059.07   37.100  1098.34   45.509  981.264   64.060   33.122   0.6870   31.285   1.0238 1.837114 1.232946 
1 1 1  -16    9   17 o   50.560   0.7771  2553.86   74.288  2532.61   91.066  2596.13  128.438   50.272   0.9057   50.848   1.2630 -0.5760117 1.554153 
1 1 1  -16    9   18 o   22.557   0.5495  506.255   23.391  519.825   40.703  499.565   28.581   22.775   0.8936   22.339   0.6397 0.4366207 1.098978 
1 1 1  -16    9   19 o   43.289   0.7125  1882.71   58.131  1872.57  100.597  1887.80   71.227   43.178   1.1649   43.401   0.8206 -0.2235374 1.424909 
1 1 1  -16    9   20 o   26.320   0.5808  707.849   28.528  656.714   49.398  733.438   34.944   25.581   0.9655   27.060   0.6457 -1.479818 1.161534 
1 1 1  -16    9   21 o   14.853   0.5522  218.937   15.550  228.094   26.889  214.336   19.060   15.078   0.8917   14.627   0.6515 0.4506912 1.104326 
1 1 1  -16    9   22 o   12.724   0.5752  166.221   13.736  150.843   23.378  174.328   16.975   12.256   0.9537   13.191   0.6434 -0.9344902 1.150480 
1 1 1  -16    9   23 o   17.338   0.4349  301.340   15.062  304.307   20.873  298.116   21.757   17.428   0.5988   17.248   0.6307 0.1799412 0.8697115 
1 1 1  -16    9   24 o   40.548   0.6856  1656.93   52.365  1641.85   90.630  1664.49   64.158   40.371   1.1225   40.724   0.7877 -0.3531799 1.371284 
1 1 1  -16    9   25 o   25.803   0.5619  667.041   27.406  673.108   47.319  663.978   33.618   25.875   0.9144   25.732   0.6532 0.1422329 1.123745 
1 1 1  -16    9   26 o   32.663   0.6169  1078.41   37.970  1053.94   65.429  1090.83   46.624   32.354   1.0111   32.973   0.7070 -0.6186142 1.233803 
1 1 1  -16    9   27 o   20.146   0.5417  406.745   20.675  409.788   35.524  405.186   25.424   20.190   0.8797   20.102   0.6324 0.8822823E-01 1.083445 
1 1 1  -16    9   28 o   4.6643   0.9362   23.907   9.6754   9.6219   16.473   31.430   11.955   3.8484   1.4943   5.4802   1.1283 -1.631842 1.872451 
1 1 1  -16    9   29 o   25.722   0.5798  679.819   27.927  622.314   47.845  709.537   34.394   24.852   0.9626   26.591   0.6467 -1.739708 1.159687 
1 1 1  -16    9   30 o   14.695   0.5562  215.053   15.619  223.690   26.549  210.482   19.315   14.908   0.8904   14.482   0.6669 0.4264164 1.112451 
1 1 1  -16    9   31 o   22.702   0.4591  517.547   20.842  517.298   29.391  517.799   29.560   22.696   0.6475   22.707   0.6509 -0.1047325E-01 0.9181030 
1 1 1  -16    9   32 o   23.970   0.4623  577.063   22.161  564.104   31.142  590.356   31.542   23.697   0.6571   24.244   0.6505 -0.5462036 0.9246319 
1 1 1  -16    9   33 o   9.1258   0.5790   83.891   10.567   83.662   14.868   84.125   15.020   9.1135   0.8157   9.1382   0.8218 -0.2470303E-01 1.157948 
1 1 1  -16    9   34 o   8.0615   0.8795   73.221   12.171   53.016   21.400   82.881   14.797   7.0533   1.5585   9.0697   0.8157 -2.016416 1.759096 
1 1 1  -16    9   35 o   13.994   0.6008  193.483   15.745  208.960   28.121  186.416   19.002   14.374   0.9782   13.614   0.6979 0.7600365 1.201614 
1 1 1  -16    9   36 o   14.938   0.6022  223.905   16.740  228.986   29.877  221.580   20.210   15.035   0.9936   14.840   0.6809 0.1946697 1.204486 
1 1 1  -16    9   37 o   12.078   0.7353  146.568   17.663  162.919   26.750  133.927   23.519   12.667   1.0559   11.490   1.0235 1.176908 1.470545 
1 1 1  -16    9   38 o   17.164   0.5700  299.726   18.684  305.056   23.323  290.178   31.218   17.405   0.6700   16.923   0.9224 0.4823437 1.140031 
1 1 1  -16    9   39 o   15.930   0.5631  250.077   17.425  231.323   21.824  283.052   28.939   15.143   0.7206   16.718   0.8655 -1.575436 1.126228 
1 1 1  -16    9   40 o   15.238   0.5694  229.642   16.808  214.576   20.992  256.560   28.058   14.576   0.7201   15.900   0.8823 -1.323345 1.138866 
1 1 1  -16    9   41 o   5.0749   0.8761   27.200   10.131   7.6637   14.659   45.061   14.017   3.5226   1.3970   6.6273   1.0575 -3.104712 1.752138 
1 1 1  -16    9   42 o   3.6087   1.0460   6.4886   11.665   9.3069   14.120   0.4300   20.703   3.5788   1.3852   3.6387   1.5678 -0.5994177E-01 2.092047 
1 1 1  -16    9   43 o   6.9136   1.0591   55.413   13.240   60.308   15.674   43.224   24.733   7.6441   1.0253   6.1832   1.8535 1.460911 2.118173 
1 1 1  -16    9   44 o   9.5698   0.8418   97.934   14.453  100.812   17.211   91.051   26.615   9.9155   0.8679   9.2241   1.4427 0.6913443 1.683643 
1 1 1  -16    9   45 o   7.9199   0.8243   62.043   12.155   97.577   20.133   41.661   15.248   9.6768   1.0403   6.1630   1.2790 3.513725 1.648602 
1 1 1  -16    9   46 o   12.940   0.6350  176.351   15.641  164.441   25.956  183.142   19.599   12.514   1.0371   13.367   0.7331 -0.8528576 1.270061 
1 1 1  -16    9   47 o   9.4485   0.8470  104.862   14.072   68.945   22.136  129.220   18.229   7.7405   1.4839   11.157   0.8170 -3.416081 1.693912 
1 1 1  -16    9   48 o   7.1258   0.8450   58.348   11.240   71.797   15.159   41.925   16.751   8.2535   0.9184   5.9982   1.4186 2.255317 1.689943 
1 1 1  -16    9   49 o   6.3789   1.0626   54.844   13.570   65.612   16.273   30.260   24.587   7.7821   1.0455   4.9757   1.8502 2.806495 2.125149 
1 1 1  -16    9   50 o   2.7259   0.9068 -10.6767   11.997  -8.3607   14.571 -15.5502   21.138   2.5565   1.1871   2.8954   1.3710 -0.3388433 1.813543 
1 1 1  -16   10    1 o   73.161   1.2415  5366.85  181.652  5366.85  181.652   0.0000   0.0000   73.161   1.2415  ?   ?       ?      ? 
1 1 1  -16   10    2 o   29.566   0.7355  874.953   43.492  874.953   43.492   0.0000   0.0000   29.566   0.7355  ?   ?       ?      ? 
1 1 1  -16   10    3 o   34.997   0.7717  1226.06   54.015  1226.06   54.015   0.0000   0.0000   34.997   0.7717  ?   ?       ?      ? 
1 1 1  -16   10    4 o   7.5783   1.0129   57.533   15.352   57.533   15.352   0.0000   0.0000   7.5783   1.0129  ?   ?       ?      ? 
1 1 1  -16   10    5 o   53.592   0.9759  2876.89  104.603  2876.89  104.603   0.0000   0.0000   53.592   0.9759  ?   ?       ?      ? 
1 1 1  -16   10    6 o   8.8414   0.8897   78.278   15.733   78.278   15.733   0.0000   0.0000   8.8414   0.8897  ?   ?       ?      ? 
1 1 1  -16   10    7 o   29.156   0.7113  850.806   41.478  850.806   41.478   0.0000   0.0000   29.156   0.7113  ?   ?       ?      ? 
1 1 1  -16   10    8 o   19.644   0.6651  386.195   26.129  386.195   26.129   0.0000   0.0000   19.644   0.6651  ?   ?       ?      ? 
1 1 1  -16   10    9 f   38.847   0.7902  1510.77   61.396  1510.77   61.396   0.0000   0.0000   38.847   0.7902  ?   ?       ?      ? 
1 1 1  -16   10   10 o   80.116   1.3158  6440.20  210.839  6440.20  210.839   0.0000   0.0000   80.116   1.3158  ?   ?       ?      ? 
1 1 1  -16   10   11 o   76.145   1.2582  5817.13  191.617  5817.13  191.617   0.0000   0.0000   76.145   1.2582  ?   ?       ?      ? 
1 1 1  -16   10   12 o   37.415   0.6539  1402.27   46.325  1401.88   56.980  1403.03   79.560   37.418   0.7614   37.411   1.0633 0.6889343E-02 1.307802 
1 1 1  -16   10   13 o   4.5137   0.9705   21.199   9.4721   24.673   11.449   13.660   16.864   4.8633   1.1874   4.1640   1.5354 0.6992931 1.940997 
1 1 1  -16   10   14 o   24.508   0.5569  606.747   25.701  617.436   31.582  585.789   44.225   24.837   0.6358   24.180   0.9145 0.6569481 1.113796 
1 1 1  -16   10   15 o   13.517   0.5464  177.864   14.041  167.450   17.128  199.207   24.520   12.933   0.6622   14.101   0.8694 -1.167624 1.092882 
1 1 1  -16   10   16 o   84.866   1.1690  7150.93  188.397  6937.71  230.907  7575.52  325.838   83.087   1.3896   86.644   1.8803 -3.557472 2.338049 
1 1 1  -16   10   17 o   39.752   0.6638  1576.54   49.939  1561.30   61.250  1606.77   86.249   39.481   0.7757   40.022   1.0775 -0.5407715 1.327680 
1 1 1  -16   10   18 o   48.342   0.7705  2354.32   70.121  2321.08  121.367  2370.98   85.911   48.054   1.2628   48.631   0.8833 -0.5776939 1.541088 
1 1 1  -16   10   19 o   39.097   0.6808  1551.21   49.952  1483.41   86.291  1585.39   61.259   38.423   1.1229   39.772   0.7701 -1.349255 1.361634 
1 1 1  -16   10   20 o   23.548   0.5573  558.064   24.735  549.459   42.701  562.409   30.344   23.401   0.9124   23.695   0.6403 -0.2944412 1.114640 
1 1 1  -16   10   21 o   13.189   0.5556  169.118   13.922  191.152   24.383  158.460   16.958   13.802   0.8833   12.575   0.6743 1.226403 1.111254 
1 1 1  -16   10   22 o   16.701   0.5537  286.356   17.203  261.327   29.823  298.838   21.060   16.131   0.9244   17.271   0.6097 -1.140043 1.107381 
1 1 1  -16   10   23 o   19.654   0.5375  385.573   20.024  393.738   34.482  381.419   24.595   19.800   0.8708   19.508   0.6304 0.2921124 1.075009 
1 1 1  -16   10   24 o   20.044   0.5425  404.132   20.517  400.624   35.401  405.906   25.176   19.967   0.8865   20.122   0.6256 -0.1559448 1.085004 
1 1 1  -16   10   25 o   40.678   0.6891  1673.02   52.813  1641.81   91.104  1688.82   64.816   40.346   1.1290   41.009   0.7903 -0.6627464 1.378121 
1 1 1  -16   10   26 o   30.657   0.6043  956.056   34.816  909.596   59.880  979.784   42.793   30.061   0.9960   31.253   0.6846 -1.191935 1.208572 
1 1 1  -16   10   27 o   17.128   0.4612  293.495   15.778  310.734   23.056  278.313   21.637   17.599   0.6550   16.656   0.6495 0.9429531 0.9224642 
1 1 1  -16   10   28 o   18.665   0.4532  349.557   16.916  356.754   24.055  342.515   23.794   18.856   0.6379   18.475   0.6439 0.3807259 0.9063992 
1 1 1  -16   10   29 o   14.562   0.4732  212.522   13.772  221.423   19.876  204.303   19.100   14.855   0.6690   14.269   0.6693 0.5858250 0.9463403 
1 1 1  -16   10   30 o   26.794   0.4743  720.979   25.414  732.144   35.989  709.874   35.891   27.001   0.6664   26.586   0.6750 0.4152794 0.9485529 
1 1 1  -16   10   31 o   14.130   0.4703  200.476   13.281  190.705   18.604  210.630   18.965   13.778   0.6752   14.481   0.6548 -0.7038889 0.9405421 
1 1 1  -16   10   32 o   19.473   0.4545  381.247   17.681  397.988   24.879  364.164   25.133   19.908   0.6249   19.038   0.6601 0.8693790 0.9089248 
1 1 1  -16   10   33 o   30.911   0.4985  960.773   30.811  935.827   43.419  986.075   43.728   30.505   0.7117   31.317   0.6982 -0.8115673 0.9969353 
1 1 1  -16   10   34 o   14.906   0.6119  227.178   16.826  216.064   29.948  232.305   20.341   14.611   1.0249   15.202   0.6690 -0.5916204 1.223890 
1 1 1  -16   10   35 o   20.436   0.6022  434.597   22.593  386.651   39.787  457.414   27.448   19.538   1.0182   21.333   0.6433 -1.794207 1.204385 
1 1 1  -16   10   36 o   11.568   0.6775  137.411   14.502  130.103   25.617  140.857   17.592   11.310   1.1325   11.825   0.7439 -0.5146341 1.354911 
1 1 1  -16   10   37 o   31.846   0.6256  1034.92   37.658  1054.28   46.498  997.996   64.201   32.346   0.7188   31.347   1.0240 0.9982033 1.251100 
1 1 1  -16   10   38 o   3.4868   0.9333   5.1326   10.431   18.528   13.551 -14.3394   16.339   4.2889   1.3861   2.6847   1.2501 1.604140 1.866533 
1 1 1  -16   10   39 f   30.003   0.6050  902.787   34.677  881.729   42.866  942.669   58.990   29.556   0.7252   30.450   0.9686 -0.8938351 1.210012 
1 1 1  -16   10   40 o   23.737   0.4859  569.233   23.047  540.045   32.531  598.646   32.656   23.121   0.7035   24.354   0.6704 -1.233488 0.9718122 
1 1 1  -16   10   41 o   5.2428   0.9647   29.671   10.381   37.203   14.820   22.416   14.545   5.8740   1.2962   4.6116   1.4292 1.262393 1.929455 
1 1 1  -16   10   42 o   7.3896   0.9841   60.333   12.864   63.113   15.365   53.816   23.524   7.8424   0.9796   6.9368   1.7071 0.9055824 1.968237 
1 1 1  -16   10   43 o   16.797   0.7222  294.836   23.874  315.854   31.860  267.920   36.055   17.544   0.9080   16.050   1.1232 1.494192 1.444324 
1 1 1  -16   10   44 o   3.8361   1.0705   10.961   11.811   14.800   13.977   1.3733   22.089   3.9322   1.4051   3.7401   1.6154 0.1920929 2.140954 
1 1 1  -16   10   45 o   4.1060   1.0243   13.812   11.895  -3.1690   17.389   28.745   16.308   3.1441   1.3933   5.0680   1.5018 -1.923834 2.048614 
1 1 1  -16   10   46 o   14.517   0.7482  222.883   21.449  222.797   28.232  223.002   32.987   14.578   0.9683   14.456   1.1410 0.1222506 1.496473 
1 1 1  -16   10   47 o   5.7154   1.2110   40.067   15.107   45.090   19.720   32.931   23.505   6.1607   1.5898   5.2701   1.8271 0.8905725 2.421903 
1 1 1  -16   10   48 o   4.4913   1.1335   22.903   12.740   25.043   15.829   18.966   21.467   4.6320   1.4982   4.3507   1.7013 0.2813015 2.266913 
1 1 1  -16   10   49 o   7.2465   1.0669   72.245   14.281   86.764   17.200   40.026   25.622   8.9942   0.9562   5.4988   1.9075 3.495412 2.133739 
1 1 1  -16   10   50 o   2.7483   0.9094 -10.2795   12.329  -3.8735   15.065 -23.2702   21.453   2.7698   1.2564   2.7268   1.3151 0.4302049E-01 1.818773 
1 1 1  -16   11    1 o   41.516   0.8497  1725.79   70.552  1725.79   70.552   0.0000   0.0000   41.516   0.8497  ?   ?       ?      ? 
1 1 1  -16   11    2 o   20.963   0.6991  439.817   29.310  439.817   29.310   0.0000   0.0000   20.963   0.6991  ?   ?       ?      ? 
1 1 1  -16   11    3 o   40.486   0.8277  1641.07   67.018  1641.07   67.018   0.0000   0.0000   40.486   0.8277  ?   ?       ?      ? 
1 1 1  -16   11    4 o   32.779   0.7512  1075.54   49.248  1075.54   49.248   0.0000   0.0000   32.779   0.7512  ?   ?       ?      ? 
1 1 1  -16   11    5 o   26.725   0.6212  706.776   30.963  692.339   37.354  738.479   55.354   26.300   0.7101   27.150   1.0194 -0.8491650 1.242392 
1 1 1  -16   11    6 o   34.242   0.6790  1177.54   43.080  1182.59   51.990  1166.48   76.955   34.371   0.7563   34.114   1.1279 0.2569084 1.358020 
1 1 1  -16   11    7 o   36.294   0.6767  1301.12   45.885  1269.20   55.386  1370.97   81.932   35.605   0.7778   36.983   1.1077 -1.377857 1.353498 
1 1 1  -16   11    8 o   28.877   0.6563  858.248   34.415  892.864   41.307  779.675   62.232   29.866   0.6915   27.888   1.1158 1.978809 1.312689 
1 1 1  -16   11    9 o   23.232   0.5937  536.982   25.504  531.305   30.613  549.863   46.111   23.039   0.6644   23.425   0.9842 -0.3858795 1.187466 
1 1 1  -16   11   10 o   44.019   0.8427  1940.68   74.189  1940.68   74.189   0.0000   0.0000   44.019   0.8427  ?   ?       ?      ? 
1 1 1  -16   11   11 o   46.757   0.7517  2199.75   66.436  2216.79   81.746  2166.58  114.022   47.044   0.8688   46.470   1.2268 0.5738869 1.503323 
1 1 1  -16   11   12 o   39.236   0.6707  1542.78   49.838  1543.09   61.323  1542.17   85.537   39.255   0.7811   39.218   1.0905 0.3728867E-01 1.341402 
1 1 1  -16   11   13 o   12.429   0.6123  161.040   14.280  175.793   17.880  135.061   23.727   13.251   0.6747   11.607   1.0221 1.644416 1.224690 
1 1 1  -16   11   14 o   66.590   0.9620  4428.98  121.327  4374.79  148.854  4536.24  209.415   66.036   1.1271   67.145   1.5594 -1.108925 1.924087 
1 1 1  -16   11   15 o   13.704   0.5489  182.033   14.497  167.035   17.923  210.415   24.656   12.916   0.6938   14.492   0.8507 -1.575987 1.097738 
1 1 1  -16   11   16 o   72.572   1.0388  5295.49  142.316  5290.31  174.517  5305.78  245.889   72.590   1.2021   72.554   1.6945 0.3617096E-01 2.077604 
1 1 1  -16   11   17 f   27.852   0.6639  778.220   36.959  771.672   53.077  784.383   51.495   27.737   0.9568   27.967   0.9206 -0.2306633 1.327783 
1 1 1  -16   11   18 o   5.5685   1.0923   32.179   12.610   29.755   17.698   34.678   17.972   5.3748   1.5567   5.7622   1.5327 -0.3874478 2.184610 
1 1 1  -16   11   19 o   12.366   0.5863  157.152   13.627  141.682   23.077  165.434   16.885   11.880   0.9712   12.851   0.6570 -0.9705973 1.172574 
1 1 1  -16   11   20 o   22.971   0.5541  530.049   24.017  526.288   41.462  531.948   29.464   22.899   0.9053   23.043   0.6393 -0.1437874 1.108294 
1 1 1  -16   11   21 f   9.1653   0.6502   81.722   11.293   92.522   19.889   76.583   13.719   9.5930   1.0366   8.7376   0.7851 0.8553438 1.300349 
1 1 1  -16   11   22 o   7.9838   0.7063   63.045   10.736   67.513   18.513   60.781   13.178   8.1871   1.1306   7.7805   0.8469 0.4066186 1.412641 
1 1 1  -16   11   23 o   5.2476   0.9532   29.046   9.6968   27.231   16.819   29.950   11.868   5.1445   1.5254   5.3508   1.1437 -0.2063088 1.906476 
1 1 1  -16   11   24 o   11.531   0.4744  133.420   10.925  134.588   15.096  132.135   15.832   11.585   0.6515   11.477   0.6897 0.1080141 0.9488067 
1 1 1  -16   11   25 o   36.553   0.5256  1340.69   38.417  1299.13   53.927  1383.52   54.743   35.977   0.7495   37.130   0.7372 -1.152420 1.051254 
1 1 1  -16   11   26 o   24.387   0.5526  591.193   25.699  577.506   31.689  617.488   43.923   23.994   0.6604   24.779   0.8863 -0.7856770 1.105238 
1 1 1  -16   11   27 o   40.907   0.5646  1682.33   46.194  1696.37   65.242  1668.21   65.414   41.080   0.7941   40.735   0.8029 0.3447380 1.129274 
1 1 1  -16   11   28 o   13.984   0.4697  196.154   13.130  204.941   18.754  187.704   18.389   14.291   0.6561   13.676   0.6723 0.6153498 0.9394183 
1 1 1  -16   11   29 o   28.584   0.4823  820.283   27.573  824.179   39.028  816.400   38.962   28.651   0.6811   28.516   0.6832 0.1358681 0.9646701 
1 1 1  -16   11   30 o   17.235   0.4575  298.340   15.768  296.438   22.464  300.187   22.138   17.180   0.6538   17.290   0.6402 -0.1098080 0.9150161 
1 1 1  -16   11   31 o   8.3337   0.5980   70.129   9.8682   83.117   14.185   57.949   13.737   9.0877   0.7805   7.5796   0.9062 1.508081 1.195947 
1 1 1  -16   11   32 o   15.728   0.4630  248.564   14.559  250.492   20.408  246.566   20.776   15.791   0.6462   15.665   0.6631 0.1261663 0.9259231 
1 1 1  -16   11   33 o   21.760   0.5775  482.618   23.505  461.130   40.825  493.273   28.747   21.363   0.9555   22.157   0.6487 -0.7935085 1.154904 
1 1 1  -16   11   34 o   18.951   0.5887  368.414   20.661  344.867   36.353  379.649   25.111   18.465   0.9844   19.437   0.6460 -0.9716892 1.177407 
1 1 1  -16   11   35 o   14.741   0.6030  219.517   16.639  218.971   29.182  219.780   20.255   14.703   0.9924   14.780   0.6852 -0.7653141E-01 1.205951 
1 1 1  -16   11   36 o   19.266   0.6601  374.878   25.351  384.502   37.605  366.862   34.322   19.484   0.9650   19.047   0.9010 0.4367313 1.320215 
1 1 1  -16   11   37 o   6.2588   0.9319   44.318   11.203   54.471   14.305   28.216   18.015   7.3263   0.9763   5.1913   1.5876 2.135064 1.863730 
1 1 1  -16   11   38 o   14.797   0.5794  220.760   16.590  218.784   20.924  224.106   27.222   14.729   0.7103   14.866   0.9156 -0.1367989 1.158795 
1 1 1  -16   11   39 o   7.5272   0.9446   68.850   12.623   90.376   16.026   33.671   20.487   9.4432   0.8485   5.6112   1.6880 3.831989 1.889275 
1 1 1  -16   11   40 o   20.602   0.4783  428.860   19.706  433.918   27.816  423.763   27.921   20.725   0.6711   20.478   0.6817 0.2472763 0.9566050 
1 1 1  -16   11   41 o   10.205   0.6528  106.134   13.193  104.509   17.420  108.321   20.203   10.128   0.8600   10.282   0.9824 -0.1541433 1.305633 
1 1 1  -16   11   42 o   21.296   0.6230  464.907   24.469  466.503   29.451  461.348   43.967   21.449   0.6865   21.143   1.0398 0.3066349 1.245969 
1 1 1  -16   11   43 o   6.3076   1.0646   47.446   12.658   53.154   14.813   32.005   24.364   7.1660   1.0336   5.4492   1.8615 1.716797 2.129168 
1 1 1  -16   11   44 o   4.5428   1.0748   22.570   12.129   29.787   14.310   4.1638   22.854   5.1856   1.3622   3.8999   1.6629 1.285717 2.149622 
1 1 1  -16   11   45 f   10.826   0.8363  121.286   17.876  103.105   23.210  147.796   28.026   9.8571   1.1773   11.795   1.1880 -1.938325 1.672583 
1 1 1  -16   11   46 o   4.4504   1.0952   20.132   13.752   34.256   17.391  -3.4370   22.466   5.4130   1.5355   3.4878   1.5621 1.925163 2.190424 
1 1 1  -16   11   47 o   7.6162   1.1052   67.223   16.101   61.319   21.014   75.617   25.056   7.2528   1.4982   7.9796   1.6252 -0.7267685 2.210455 
1 1 1  -16   11   48 o   8.6569   0.7133   81.348   12.158   66.894   17.364   95.248   17.029   7.8319   1.1085   9.4819   0.8980 -1.649945 1.426602 
1 1 1  -16   11   49 o   5.1492   0.9560   31.961   10.981   14.722   15.677   48.564   15.385   3.8085   1.4635   6.4899   1.2303 -2.681464 1.911965 
1 1 1  -16   12    1 o   27.921   0.7375  780.495   41.182  780.495   41.182   0.0000   0.0000   27.921   0.7375  ?   ?       ?      ? 
1 1 1  -16   12    2 o   14.047   0.7540  197.565   21.183  197.565   21.183   0.0000   0.0000   14.047   0.7540  ?   ?       ?      ? 
1 1 1  -16   12    3 o   71.088   1.2068  5068.77  171.579  5068.77  171.579   0.0000   0.0000   71.088   1.2068  ?   ?       ?      ? 
1 1 1  -16   12    4 o   49.720   0.8298  2492.48   76.811  2516.06   93.204  2442.57  135.607   50.115   0.9299   49.325   1.3746 0.7901878 1.659620 
1 1 1  -16   12    5 o   40.478   0.7312  1640.97   55.101  1638.87   66.674  1645.49   97.860   40.454   0.8241   40.502   1.2081 -0.4818344E-01 1.462388 
1 1 1  -16   12    6 o   28.227   0.6267  786.619   32.934  767.465   39.632  829.361   59.203   27.688   0.7157   28.766   1.0291 -1.078022 1.253465 
1 1 1  -16   12    7 o   42.483   0.7287  1781.13   57.975  1731.85   70.091  1887.86  103.160   41.584   0.8428   43.383   1.1889 -1.799580 1.457342 
1 1 1  -16   12    8 o   27.880   0.6278  778.881   32.251  779.235   38.710  778.076   58.317   27.900   0.6937   27.861   1.0466 0.3940010E-01 1.255612 
1 1 1  -16   12    9 o   64.563   0.9804  4204.87  118.174  4239.15  143.713  4133.31  207.664   65.021   1.1051   64.105   1.6197 0.9159546 1.960816 
1 1 1  -16   12   10 o   16.528   0.4704  273.436   15.547  281.055   22.068  265.927   21.907   16.756   0.6585   16.299   0.6720 0.4575253 0.9408821 
1 1 1  -16   12   11 o   42.504   0.7033  1806.83   56.740  1798.10   69.902  1823.69   97.148   42.369   0.8249   42.638   1.1392 -0.2689590 1.406515 
1 1 1  -16   12   12 o   18.557   0.6369  346.082   23.563  328.519   34.155  362.033   32.549   18.105   0.9432   19.010   0.8561 -0.9048080 1.273845 
1 1 1  -16   12   13 o   33.727   0.7207  1140.72   48.595  1134.97   69.687  1146.17   67.798   33.643   1.0357   33.811   1.0026 -0.1685982 1.441476 
1 1 1  -16   12   14 o   42.760   0.8177  1836.39   69.869  1776.20   99.743  1894.38   97.902   42.067   1.1855   43.452   1.1266 -1.384689 1.635416 
1 1 1  -16   12   15 f   18.342   0.6328  337.356   23.198  333.315   33.322  341.157   32.315   18.234   0.9137   18.450   0.8758 -0.2150974 1.265633 
1 1 1  -16   12   16 o   16.858   0.6191  284.981   20.866  283.978   29.895  285.933   29.138   16.828   0.8882   16.887   0.8627 -0.5915070E-01 1.238249 
1 1 1  -16   12   17 o   21.858   0.6281  479.645   27.426  469.514   39.494  489.081   38.116   21.633   0.9128   22.083   0.8630 -0.4499741 1.256191 
1 1 1  -16   12   18 o   24.695   0.6418  611.772   31.695  628.537   45.187  595.536   44.469   25.029   0.9027   24.362   0.9127 0.6668110 1.283686 
1 1 1  -16   12   19 o   25.218   0.5409  622.074   25.869  591.118   31.526  685.874   45.259   24.290   0.6490   26.145   0.8655 -1.855289 1.081804 
1 1 1  -16   12   20 o   46.059   0.7472  2141.29   64.833  2109.63  111.993  2157.24   79.510   45.758   1.2238   46.360   0.8575 -0.6021500 1.494300 
1 1 1  -16   12   21 o   57.424   0.8784  3345.78   94.917  3267.59  163.898  3385.24  116.429   56.830   1.4420   58.018   1.0034 -1.187874 1.756736 
1 1 1  -16   12   22 o   38.303   0.6568  1461.38   47.734  1517.29   82.341  1433.07   58.583   38.819   1.0606   37.786   0.7752 1.032513 1.313670 
1 1 1  -16   12   23 o   31.083   0.6076  981.573   35.487  939.220   61.149  1003.08   43.576   30.545   1.0010   31.621   0.6890 -1.076622 1.215189 
1 1 1  -16   12   24 o   26.010   0.5675  681.390   27.879  673.253   47.953  685.545   34.265   25.874   0.9267   26.146   0.6553 -0.2719364 1.134943 
1 1 1  -16   12   25 o   48.422   0.6248  2357.30   60.501  2345.32   85.128  2369.52   86.002   48.298   0.8813   48.545   0.8858 -0.2472954 1.249511 
1 1 1  -16   12   26 o   20.318   0.4423  414.310   17.963  420.834   25.114  407.477   25.703   20.483   0.6130   20.153   0.6377 0.3301849 0.8845807 
1 1 1  -16   12   27 o   4.2318   1.3402   17.904   12.718   17.904   12.718   0.0000   0.0000   4.2318   1.3402  ?   ?       ?      ? 
1 1 1  -16   12   28 o   14.532   0.4660  212.176   13.529  203.782   19.335  220.228   18.937   14.249   0.6785   14.816   0.6391 -0.5668831 0.9320787 
1 1 1  -16   12   29 o   16.537   0.4597  274.511   15.199  284.710   21.726  264.735   21.271   16.838   0.6451   16.236   0.6551 0.6024647 0.9193990 
1 1 1  -16   12   30 o   3.2236   0.8796   6.7250   8.1547   2.8847   12.094   9.9262   11.042   3.0130   1.2419   3.4341   1.2461 -0.4211786 1.759221 
1 1 1  -16   12   31 o   17.798   0.4542  318.446   16.155  329.288   22.682  307.284   23.015   18.108   0.6263   17.488   0.6580 0.6193199 0.9084342 
1 1 1  -16   12   32 o   6.7718   0.7570   48.415   9.6529   62.295   13.548   34.103   13.757   7.8601   0.8618   5.6835   1.2447 2.176510 1.513959 
1 1 1  -16   12   33 o   27.764   0.6061  785.225   31.462  754.924   54.787  800.134   38.431   27.317   1.0028   28.211   0.6811 -0.8939610 1.212272 
1 1 1  -16   12   34 o   7.2938   0.8740   52.935   11.664   61.359   20.974   49.164   14.034   7.6203   1.4287   6.9673   1.0071 0.6529841 1.747986 
1 1 1  -16   12   35 o   25.413   0.5965  653.265   28.350  648.153   49.746  655.723   34.501   25.297   0.9832   25.530   0.6757 -0.2330513 1.193049 
1 1 1  -16   12   36 o   26.648   0.5751  708.507   29.394  687.566   36.461  747.381   49.678   26.126   0.6978   27.169   0.9142 -1.042368 1.150112 
1 1 1  -16   12   37 o   16.061   0.6085  253.864   18.196  242.178   21.809  280.636   33.011   15.501   0.7035   16.621   0.9930 -1.120673 1.216946 
1 1 1  -16   12   38 o   5.9659   1.1231   33.792   12.205   28.567   14.026   50.088   24.770   5.1674   1.3443   6.7645   1.7995 -1.597101 2.246174 
1 1 1  -16   12   39 f   5.8870   0.9494   36.963   10.852   34.792   14.364   39.850   16.565   5.6949   1.2909   6.0790   1.3924 -0.3840938 1.898762 
1 1 1  -16   12   40 f   10.841   0.7718  123.524   14.835  126.889   17.508  114.957   27.935   11.182   0.7829   10.500   1.3303 0.6822968 1.543553 
1 1 1  -16   12   41 o   10.073   0.8945  116.350   14.664  127.313   17.252   87.806   27.838   11.194   0.7706   8.9508   1.6144 2.243406 1.788914 
1 1 1  -16   12   42 o   12.976   0.7183  177.648   16.867  183.420   20.197  164.345   30.663   13.424   0.7523   12.528   1.2238 0.8965836 1.436542 
1 1 1  -16   12   43 o   4.7515   1.1046   24.924   12.172   29.650   14.344   12.768   23.007   5.1853   1.3646   4.3178   1.7374 0.8675489 2.209231 
1 1 1  -16   12   44 o   6.1912   1.0377   44.196   12.156   47.435   14.490   36.499   22.338   6.7325   1.0761   5.6500   1.7745 1.082490 2.075309 
1 1 1  -16   12   45 o   6.0312   1.0390   31.717   12.046   17.051   14.022   73.028   23.533   4.0570   1.4109   8.0054   1.5255 -3.948429 2.077970 
1 1 1  -16   12   46 o   10.493   0.7333  117.596   15.189  112.193   23.058  121.737   20.188   10.223   1.1277   10.763   0.9378 -0.5401487 1.466698 
1 1 1  -16   12   47 o   15.494   0.6767  263.740   19.621  223.019   32.523  287.043   24.603   14.341   1.1339   16.647   0.7390 -2.305775 1.353462 
1 1 1  -16   12   48 o   6.2606   1.0596   50.235   13.465   33.559   22.395   59.676   16.851   5.1590   1.7837   7.3623   1.1444 -2.203307 2.119288 
1 1 1  -16   12   49 o   4.6484   0.9557   24.996   10.920   42.618   15.285   6.6268   15.606   5.9914   1.3119   3.3055   1.3901 2.685864 1.911445 
1 1 1  -16   13    1 o   48.842   0.9320  2390.13   91.041  2390.13   91.041   0.0000   0.0000   48.842   0.9320  ?   ?       ?      ? 
1 1 1  -16   13    2 o   26.981   0.7155  728.778   38.609  728.778   38.609   0.0000   0.0000   26.981   0.7155  ?   ?       ?      ? 
1 1 1  -16   13    3 f   80.622   1.3373  6525.63  215.630  6525.63  215.630   0.0000   0.0000   80.622   1.3373  ?   ?       ?      ? 
1 1 1  -16   13    4 o   26.860   0.6440  734.341   31.807  753.112   38.370  693.111   56.867   27.428   0.6995   26.293   1.0814 1.135073 1.287906 
1 1 1  -16   13    5 o   25.548   0.6341  654.480   29.848  655.430   35.835  652.327   53.938   25.587   0.7002   25.509   1.0573 0.7847786E-01 1.268117 
1 1 1  -16   13    6 o   26.595   0.6405  719.304   31.194  735.982   37.486  681.753   56.247   27.114   0.6913   26.076   1.0785 1.038225 1.281038 
1 1 1  -16   13    7 o   43.746   0.8653  1918.72   75.671  1870.41  104.968  1970.98  109.185   43.174   1.2156   44.318   1.2318 -1.143440 1.730660 
1 1 1  -16   13    8 o   46.866   0.9005  2204.12   84.369  2177.22  117.345  2232.91  121.389   46.572   1.2598   47.160   1.2870 -0.5880318 1.800965 
1 1 1  -16   13    9 o   33.410   0.7632  1121.46   50.855  1151.32   69.959  1088.00   74.056   33.886   1.0323   32.933   1.1243 0.9531441 1.526332 
1 1 1  -16   13   10 o   13.039   0.6112  171.887   14.959  165.850   25.898  174.909   18.324   12.862   1.0068   13.217   0.6932 -0.3555584 1.222352 
1 1 1  -16   13   11 o   40.766   0.6954  1659.14   53.634  1687.02   92.622  1645.07   65.785   41.006   1.1294   40.525   0.8117 0.4809990 1.390778 
1 1 1  -16   13   12 o   57.475   1.0011  3320.12  115.051  3415.44  163.877  3227.48  161.560   58.291   1.4057   56.660   1.4257 1.630821 2.002142 
1 1 1  -16   13   13 f   51.225   0.9194  2636.06   94.182  2686.93  134.289  2586.82  132.124   51.712   1.2984   50.738   1.3020 0.9731293 1.838798 
1 1 1  -16   13   14 o   50.429   0.9117  2558.63   91.898  2487.46  130.928  2627.75  129.019   49.731   1.3164   51.126   1.2618 -1.395042 1.823423 
1 1 1  -16   13   15 o   17.763   0.5417  318.427   18.135  322.922   22.283  309.610   31.209   17.957   0.6205   17.570   0.8882 0.3874283 1.083425 
1 1 1  -16   13   16 o   49.266   0.7696  2439.46   71.614  2441.27   87.897  2435.87  123.513   49.332   0.8909   49.201   1.2552 0.1307068 1.539217 
1 1 1  -16   13   17 o   9.7909   0.6578   98.519   11.923  102.677   14.531   89.948   20.860   10.122   0.7178   9.4599   1.1025 0.6620855 1.315588 
1 1 1  -16   13   18 o   33.378   0.6104  1114.28   38.465  1106.87   47.098  1129.11   66.660   33.231   0.7086   33.526   0.9942 -0.2946014 1.220865 
1 1 1  -16   13   19 o   25.044   0.5452  624.110   25.849  613.797   31.665  644.709   44.751   24.749   0.6397   25.340   0.8830 -0.5913639 1.090393 
1 1 1  -16   13   20 o   15.255   0.5525  234.698   15.916  229.982   27.335  237.118   19.577   15.130   0.9033   15.381   0.6364 -0.2508945 1.105012 
1 1 1  -16   13   21 o   21.638   0.5467  470.875   22.382  467.042   38.403  472.848   27.544   21.559   0.8907   21.718   0.6341 -0.1596203 1.093343 
1 1 1  -16   13   22 o   28.546   0.5801  816.882   31.330  823.729   53.989  813.406   38.470   28.616   0.9433   28.477   0.6755 0.1388741 1.160239 
1 1 1  -16   13   23 o   30.315   0.5999  928.949   34.298  906.424   58.987  940.453   42.156   30.011   0.9827   30.619   0.6884 -0.6075783 1.199867 
1 1 1  -16   13   24 o   9.9187   0.6361   99.300   11.856   97.829   20.583  100.031   14.504   9.8539   1.0444   9.9834   0.7264 -0.1294823 1.272202 
1 1 1  -16   13   25 o   34.325   0.5108  1182.70   35.037  1114.45   49.048  1253.80   50.066   33.312   0.7362   35.339   0.7084 -2.026947 1.021659 
1 1 1  -16   13   26 o   39.462   0.5510  1564.78   43.473  1517.32   61.040  1613.63   61.931   38.853   0.7855   40.070   0.7728 -1.217354 1.101930 
1 1 1  -16   13   27 o   29.188   0.4807  855.184   28.058  864.368   39.427  845.762   39.938   29.348   0.6717   29.028   0.6879 0.3200798 0.9614614 
1 1 1  -16   13   28 o   6.1277   0.7490   38.522   8.9567   38.689   13.200   38.379   12.193   6.0894   1.1253   6.1660   0.9888 -0.7662487E-01 1.497964 
1 1 1  -16   13   29 o   13.452   0.4809  182.071   12.919  174.601   18.498  189.184   18.051   13.181   0.7017   13.724   0.6576 -0.5435858 0.9617145 
1 1 1  -16   13   30 o   21.434   0.4533  461.558   19.425  474.275   27.466  448.831   27.476   21.731   0.6320   21.137   0.6499 0.5935802 0.9065343 
1 1 1  -16   13   31 o   22.520   0.4595  509.470   20.694  506.575   29.027  512.463   29.510   22.455   0.6463   22.584   0.6533 -0.1289883 0.9190162 
1 1 1  -16   13   32 o   25.442   0.5833  652.375   27.914  652.363   48.547  652.381   34.118   25.408   0.9553   25.476   0.6696 -0.6777191E-01 1.166627 
1 1 1  -16   13   33 o   27.228   0.5968  747.635   30.554  748.076   53.183  747.418   37.330   27.194   0.9778   27.262   0.6847 -0.6764984E-01 1.193699 
1 1 1  -16   13   34 o   11.156   0.7106  129.279   15.039  115.355   24.875  137.301   18.880   10.645   1.1684   11.667   0.8091 -1.022512 1.421255 
1 1 1  -16   13   35 o   6.4738   1.0421   44.498   12.887   45.852   20.993   43.680   16.325   6.5272   1.6166   6.4203   1.3156 0.1069045 2.084262 
1 1 1  -16   13   36 o   11.829   0.6704  140.793   14.730  138.939   17.748  144.896   26.404   11.735   0.7562   11.923   1.1072 -0.1886234 1.340818 
1 1 1  -16   13   37 o   12.144   0.7519  148.892   18.262  148.892   18.262   0.0000   0.0000   12.144   0.7519  ?   ?       ?      ? 
1 1 1  -16   13   38 o   18.579   0.6695  348.092   24.877  348.092   24.877   0.0000   0.0000   18.579   0.6695  ?   ?       ?      ? 
1 1 1  -16   13   39 o   5.4619   1.1009   28.581   11.853   22.043   14.087   44.436   21.936   4.5763   1.4046   6.3475   1.6957 -1.771218 2.201889 
1 1 1  -16   13   40 o   15.980   0.6420  259.620   18.826  257.922   22.511  263.570   34.338   15.959   0.7053   16.002   1.0729 -0.4271317E-01 1.283970 
1 1 1  -16   13   41 o   8.0133   0.9428   71.146   13.009   74.640   15.449   62.631   24.119   8.5364   0.9049   7.4901   1.6542 1.046355 1.885525 
1 1 1  -16   13   42 o   4.4230   1.0420   19.870   10.690   17.183   13.969   23.667   16.606   4.1286   1.4095   4.7174   1.5352 -0.5888038 2.084095 
1 1 1  -16   13   43 o   21.487   0.6232  473.446   24.686  470.975   29.649  479.031   44.572   21.513   0.6891   21.460   1.0385 0.5230904E-01 1.246317 
1 1 1  -16   13   44 o   8.3040   1.0045   85.321   13.573   96.033   15.956   57.286   25.814   9.6575   0.8261   6.9504   1.8314 2.707079 2.009056 
1 1 1  -16   13   45 o   15.250   0.6447  234.558   18.123  221.558   21.532  266.145   33.563   14.669   0.7339   15.831   1.0601 -1.162242 1.289336 
1 1 1  -16   13   46 o   12.794   0.6707  173.663   16.673  167.386   26.607  177.722   21.395   12.518   1.0627   13.070   0.8185 -0.5514126 1.341377 
1 1 1  -16   13   47 o   5.1920   1.1036   34.741   13.659   13.589   23.483   45.556   16.792   4.1439   1.7211   6.2400   1.3819 -2.096117 2.207254 
1 1 1  -16   13   48 o   10.858   0.8152  133.968   16.447  119.816   27.927  141.483   20.352   10.186   1.3708   11.531   0.8825 -1.344530 1.630337 
1 1 1  -16   14    1 o   14.047   0.7657  197.608   21.512  197.608   21.512   0.0000   0.0000   14.047   0.7657  ?   ?       ?      ? 
1 1 1  -16   14    2 o   67.403   1.1596  4558.42  156.322  4558.42  156.322   0.0000   0.0000   67.403   1.1596  ?   ?       ?      ? 
1 1 1  -16   14    3 o   32.634   0.7847  1074.55   50.914  1161.81   70.349  978.580   73.781   34.040   1.0333   31.228   1.1813 2.812029 1.569494 
1 1 1  -16   14    4 o   21.357   0.6993  456.635   29.843  443.152   41.177  471.551   43.312   21.026   0.9792   21.688   0.9985 -0.6622200 1.398516 
1 1 1  -16   14    5 o   64.880   1.1523  4249.92  149.057  4552.76  208.513  3933.44  213.160   67.271   1.5498   62.488   1.7056 4.782333 2.304544 
1 1 1  -16   14    6 o   9.7868   0.8784   95.960   17.136   85.478   23.690  107.465   24.818   9.2261   1.2838   10.348   1.1992 -1.121527 1.756802 
1 1 1  -16   14    7 o   17.810   0.7211  321.657   25.389  355.445   34.688  282.671   37.260   18.833   0.9209   16.786   1.1098 2.046446 1.442179 
1 1 1  -16   14    8 o   10.646   0.8278  113.120   17.572  102.416   23.929  125.646   25.886   10.102   1.1844   11.190   1.1567 -1.088086 1.655517 
1 1 1  -16   14    9 o   53.324   0.8316  2857.09   83.757  2843.17  144.331  2864.16  102.846   53.194   1.3566   53.454   0.9620 -0.2594719 1.663115 
1 1 1  -16   14   10 o   4.5002   0.9922   20.845   10.057   11.075   17.498   25.665   12.290   4.0410   1.5478   4.9593   1.2418 -0.9182439 1.984392 
1 1 1  -16   14   11 o   28.574   0.4899  818.394   27.967  849.234   39.245  786.573   39.865   29.122   0.6738   28.025   0.7112 1.097124 0.9797341 
1 1 1  -16   14   12 o   71.780   0.8497  5177.40  121.977  5154.98  172.010  5200.06  172.996   71.624   1.2008   71.936   1.2024 -0.3120346 1.699326 
1 1 1  -16   14   13 o   25.766   0.5593  665.141   27.433  664.459   33.935  666.429   46.606   25.756   0.6588   25.776   0.9041 -0.1965523E-01 1.118624 
1 1 1  -16   14   14 o   25.941   0.5631  676.695   27.640  681.083   34.033  668.194   47.371   26.076   0.6526   25.807   0.9178 0.2689781 1.126160 
1 1 1  -16   14   15 o   25.902   0.5614  678.743   27.473  691.718   33.887  653.859   46.928   26.278   0.6448   25.526   0.9192 0.7517319 1.122802 
1 1 1  -16   14   16 o   28.505   0.5799  823.329   31.046  840.005   38.085  790.297   53.601   28.955   0.6576   28.056   0.9553 0.8994255 1.159751 
1 1 1  -16   14   17 o   9.4410   0.6509   92.268   11.502   98.168   14.245   81.214   19.497   9.8956   0.7197   8.9864   1.0848 0.9092226 1.301876 
1 1 1  -16   14   18 o   17.157   0.5449  299.741   17.427  308.056   21.272  282.776   30.386   17.534   0.6066   16.779   0.9055 0.7551556 1.089894 
1 1 1  -16   14   19 o   25.764   0.5643  678.091   27.101  700.562   33.139  632.716   47.092   26.438   0.6267   25.090   0.9385 1.348291 1.128505 
1 1 1  -16   14   20 o   16.980   0.5201  280.987   16.603  266.135   20.042  313.474   29.642   16.294   0.6150   17.666   0.8390 -1.371958 1.040218 
1 1 1  -16   14   21 o   8.4782   0.7021   74.731   11.057   65.613   18.991   79.407   13.600   8.0627   1.1777   8.8936   0.7646 -0.8308868 1.404138 
1 1 1  -16   14   22 o   18.726   0.5391  351.548   19.133  353.374   32.821  350.608   23.549   18.751   0.8752   18.700   0.6296 0.5090332E-01 1.078135 
1 1 1  -16   14   23 o   33.676   0.6201  1136.05   39.555  1152.84   68.093  1127.51   48.594   33.835   1.0063   33.517   0.7249 0.3176804 1.240175 
1 1 1  -16   14   24 o   29.885   0.5932  898.999   33.550  895.280   57.586  900.910   41.280   29.811   0.9658   29.959   0.6889 -0.1477489 1.186381 
1 1 1  -16   14   25 o   34.411   0.6398  1205.54   41.425  1152.07   71.155  1232.95   50.949   33.786   1.0530   35.036   0.7271 -1.250305 1.279670 
1 1 1  -16   14   26 o   7.7859   0.5931   60.918   9.2320   59.723   12.852   62.192   13.271   7.7073   0.8337   7.8645   0.8437 -0.1571827 1.186150 
1 1 1  -16   14   27 o   8.3997   0.5739   71.115   9.6142   64.955   13.584   77.298   13.609   8.0324   0.8456   8.7670   0.7761 -0.7345896 1.147784 
1 1 1  -16   14   28 o   4.5081   0.7913   21.405   8.2336   4.5805   12.409   34.639   11.005   3.1568   1.2739   5.8593   0.9391 -2.702441 1.582675 
1 1 1  -16   14   29 o   22.375   0.4604  502.888   20.600  509.838   29.229  496.028   29.037   22.529   0.6487   22.221   0.6534 0.3079472 0.9207057 
1 1 1  -16   14   30 o   14.089   0.5013  199.963   14.052  203.493   19.024  195.725   20.845   14.230   0.6685   13.947   0.7473 0.2827845 1.002632 
1 1 1  -16   14   31 o   20.219   0.4662  409.882   18.830  392.186   25.848  429.892   27.486   19.756   0.6542   20.682   0.6645 -0.9262810 0.9324942 
1 1 1  -16   14   32 o   27.986   0.6069  792.617   32.083  782.016   55.131  798.045   39.450   27.803   0.9915   28.168   0.7003 -0.3648376 1.213818 
1 1 1  -16   14   33 o   20.317   0.6824  416.977   27.695  391.466   38.292  444.958   40.104   19.664   0.9737   20.969   0.9563 -1.305029 1.364713 
1 1 1  -16   14   34 o   23.561   0.6905  562.043   32.525  554.390   45.218  570.247   46.818   23.398   0.9663   23.724   0.9867 -0.3259182 1.381090 
1 1 1  -16   14   35 o   8.6001   0.9042   74.893   15.552   74.893   15.552   0.0000   0.0000   8.6001   0.9042  ?   ?       ?      ? 
1 1 1  -16   14   36 o   3.8662   1.3804   13.401   13.488   13.401   13.488   0.0000   0.0000   3.8662   1.3804  ?   ?       ?      ? 
1 1 1  -16   14   37 o   20.369   0.6691  418.265   27.257  418.265   27.257   0.0000   0.0000   20.369   0.6691  ?   ?       ?      ? 
1 1 1  -16   14   38 o   17.739   0.4924  317.113   17.438  292.673   24.054  344.186   25.317   17.017   0.7067   18.460   0.6857 -1.442625 0.9847345 
1 1 1  -16   14   39 o   9.9046   0.6257   99.764   12.356   97.332   16.736  102.677   18.318   9.7783   0.8558   10.031   0.9131 -0.2526846 1.251431 
1 1 1  -16   14   40 o   9.4331   0.6575   89.891   12.322   79.987   16.349  102.912   18.746   8.8407   0.9247   10.025   0.9349 -1.184617 1.314962 
1 1 1  -16   14   41 o   12.140   0.5656  149.642   13.700  139.153   18.621  162.019   20.228   11.679   0.7972   12.601   0.8026 -0.9213915 1.131242 
1 1 1  -16   14   42 o   20.467   0.4983  425.421   20.378  404.622   28.150  448.320   29.537   19.942   0.7058   20.992   0.7035 -1.050381 0.9965430 
1 1 1  -16   14   43 o   5.2947   1.1392   31.265   12.440   31.623   14.722   30.371   23.265   5.3258   1.3733   5.2637   1.8181 0.6215477E-01 2.278464 
1 1 1  -16   14   44 o   4.1617   0.9595   17.577   11.471   31.554   13.715 -14.9657   20.928   5.3029   1.3026   3.0205   1.4092 2.282391 1.919019 
1 1 1  -16   14   45 o   7.1704   1.0105   53.231   13.060   43.971   15.466   76.252   24.386   6.2516   1.2800   8.0891   1.5639 -1.837584 2.020941 
1 1 1  -16   14   46 o   5.4389   1.1597   33.610   13.550   47.938   22.014   24.872   17.192   6.2333   1.7130   4.6444   1.5638 1.588912 2.319390 
1 1 1  -16   14   47 o   4.1051   1.0607   16.944   12.827  -3.0086   20.862   29.072   16.265   3.3037   1.4903   4.9066   1.5098 -1.602945 2.121441 
1 1 1  -16   14   48 f   6.6399   1.0627   58.262   13.998   38.561   23.073   69.738   17.610   5.3581   1.8115   7.9216   1.1115 -2.563552 2.125333 
1 1 1  -16   15    1 o   43.748   1.2336  1921.63  107.932  1921.63  107.932   0.0000   0.0000   43.748   1.2336  ?   ?       ?      ? 
1 1 1  -16   15    2 o   68.296   1.6597  4698.19  226.709  4698.19  226.709   0.0000   0.0000   68.296   1.6597  ?   ?       ?      ? 
1 1 1  -16   15    3 o   36.520   0.8056  1338.24   58.778  1337.75   81.262  1338.77   85.122   36.516   1.1127   36.524   1.1653 -0.8197784E-02 1.611208 
1 1 1  -16   15    4 o   14.038   0.7409  197.787   20.785  203.979   29.146  191.380   29.648   14.262   1.0218   13.813   1.0732 0.4494352 1.481825 
1 1 1  -16   15    5 o   32.654   0.6749  1074.85   40.715  1084.66   49.083  1053.23   72.905   32.910   0.7457   32.399   1.1251 0.5110855 1.349825 
1 1 1  -16   15    6 o   37.882   0.7176  1451.85   50.198  1472.95   60.581  1405.62   89.665   38.346   0.7899   37.418   1.1982 0.9282455 1.435115 
1 1 1  -16   15    7 o   59.355   0.9198  3537.41  102.027  3532.59  123.895  3547.56  179.839   59.343   1.0439   59.366   1.5146 -0.2350998E-01 1.839527 
1 1 1  -16   15    8 o   6.4068   0.8079   44.060   9.7541   27.456   14.145   59.113   13.468   5.1342   1.3570   7.6794   0.8769 -2.545256 1.615703 
1 1 1  -16   15    9 o   35.311   0.5357  1249.59   37.826  1274.09   53.287  1224.71   53.703   35.661   0.7471   34.961   0.7680 0.6997528 1.071482 
1 1 1  -16   15   10 o   31.589   0.5112  999.768   32.294  1000.01   45.305  999.519   46.044   31.593   0.7170   31.585   0.7289 0.8756638E-02 1.022443 
1 1 1  -16   15   11 o   36.959   0.5420  1368.88   40.059  1359.65   56.167  1378.43   57.150   36.832   0.7625   37.085   0.7705 -0.2526398 1.084005 
1 1 1  -16   15   12 o   7.4187   0.6307   55.281   9.3343   50.516   13.155   60.113   13.247   7.0954   0.9270   7.7421   0.8555 -0.6466746 1.261451 
1 1 1  -16   15   13 o   19.455   0.4477  379.170   17.413  381.284   24.369  376.965   24.892   19.511   0.6245   19.399   0.6416 0.1116676 0.8953320 
1 1 1  -16   15   14 o   33.051   0.6163  1104.28   38.418  1121.43   47.263  1070.88   65.957   33.451   0.7065   32.652   1.0100 0.7997284 1.232560 
1 1 1  -16   15   15 o   30.195   0.5860  912.939   33.498  909.272   41.159  920.133   57.652   30.121   0.6832   30.269   0.9523 -0.1480122 1.172063 
1 1 1  -16   15   16 o   15.835   0.5317  247.624   15.987  239.631   19.579  263.615   27.694   15.464   0.6330   16.206   0.8544 -0.7416439 1.063394 
1 1 1  -16   15   17 o   24.360   0.5417  588.614   24.999  574.836   30.602  616.251   43.342   23.948   0.6389   24.771   0.8748 -0.8228321 1.083321 
1 1 1  -16   15   18 o   16.922   0.5428  291.942   17.082  300.348   20.821  274.631   29.879   17.312   0.6013   16.531   0.9037 0.7802544 1.085503 
1 1 1  -16   15   19 o   32.461   0.5950  1045.31   36.481  1019.41   44.503  1098.38   63.699   31.878   0.6980   33.043   0.9639 -1.164824 1.190081 
1 1 1  -16   15   20 o   35.845   0.6335  1289.30   42.696  1284.47   52.115  1299.16   74.460   35.776   0.7284   35.914   1.0366 -0.1384354 1.266934 
1 1 1  -16   15   21 o   13.757   0.4458  190.238   12.214  195.964   16.676  183.612   17.939   13.982   0.5963   13.531   0.6629 0.4515810 0.8916405 
1 1 1  -16   15   22 o   23.169   0.5533  542.367   24.216  529.216   41.512  549.151   29.815   22.938   0.9049   23.400   0.6371 -0.4621716 1.106631 
1 1 1  -16   15   23 o   26.905   0.5733  727.792   29.215  727.470   50.116  727.958   35.957   26.878   0.9323   26.932   0.6675 -0.5466652E-01 1.146643 
1 1 1  -16   15   24 o   17.875   0.5609  331.325   18.702  291.567   31.894  352.159   23.088   17.013   0.9373   18.736   0.6161 -1.723156 1.121703 
1 1 1  -16   15   25 o   44.286   0.7267  1975.69   60.832  1982.65  104.839  1972.17   74.691   44.286   1.1837   44.287   0.8433 -0.5798340E-03 1.453319 
1 1 1  -16   15   26 o   9.9400   0.5133   99.425   10.183  101.633   14.046   96.978   14.783   10.058   0.6982   9.8216   0.7526 0.2367105 1.026613 
1 1 1  -16   15   27 o   35.044   0.5235  1234.08   36.676  1185.07   51.178  1285.81   52.586   34.328   0.7454   35.760   0.7353 -1.432041 1.047025 
1 1 1  -16   15   28 o   20.702   0.4597  430.353   19.006  427.941   26.158  433.051   27.663   20.643   0.6336   20.761   0.6662 -0.1181889 0.9194006 
1 1 1  -16   15   29 o   15.368   0.5887  240.027   16.806  243.647   20.390  232.359   29.678   15.572   0.6547   15.164   0.9786 0.4088726 1.177406 
1 1 1  -16   15   30 o   30.608   0.6276  954.880   35.619  971.759   43.184  918.957   62.999   31.088   0.6945   30.128   1.0455 0.9599838 1.255186 
1 1 1  -16   15   31 o   23.510   0.6749  558.595   31.712  557.483   44.024  559.794   45.720   23.491   0.9371   23.530   0.9715 -0.3965569E-01 1.349790 
1 1 1  -16   15   32 o   27.832   0.7045  784.667   39.203  791.485   54.845  777.545   56.059   27.961   0.9807   27.703   1.0118 0.2581787 1.409079 
1 1 1  -16   15   33 o   24.076   0.6895  586.705   33.182  577.989   46.046  596.121   47.861   23.894   0.9636   24.258   0.9865 -0.3647346 1.378977 
1 1 1  -16   15   34 o   15.904   0.7103  255.968   22.557  238.411   30.971  275.802   32.919   15.324   1.0106   16.484   0.9985 -1.160849 1.420642 
1 1 1  -16   15   35 o   15.453   0.5977  233.997   17.294  221.126   20.796  262.860   31.142   14.812   0.7020   16.093   0.9675 -1.280979 1.195378 
1 1 1  -16   15   36 o   8.3207   0.8817   71.359   13.054   70.289   15.566   73.894   23.962   8.3200   0.9355   8.3214   1.4948 -0.1317978E-02 1.763341 
1 1 1  -16   15   37 o   3.3785   1.0049  -0.0053   10.726  -4.4825   12.773   10.700   19.752   2.6617   1.1860   4.0954   1.6224 -1.433676 2.009702 
1 1 1  -16   15   38 o   21.979   0.4851  487.973   21.303  459.974   29.674  517.746   30.600   21.325   0.6958   22.632   0.6760 -1.306774 0.9701022 
1 1 1  -16   15   39 o   11.758   0.5884  144.549   13.449  169.683   18.206  114.362   19.952   12.943   0.7033   10.572   0.9436 2.371005 1.176896 
1 1 1  -16   15   40 o   9.4707   0.6577   90.410   12.306   73.349   16.327  112.852   18.726   8.4449   0.9667   10.497   0.8920 -2.051692 1.315359 
1 1 1  -16   15   41 o   19.838   0.4938  399.303   19.576  378.926   27.103  421.529   28.306   19.308   0.7019   20.368   0.6949 -1.059769 0.9876406 
1 1 1  -16   15   42 o   3.8721   0.9790   13.296   10.417   22.186   13.682   1.0372   16.067   4.5189   1.3838   3.2253   1.3853 1.293630 1.958060 
1 1 1  -16   15   43 o   23.510   0.5017  564.979   23.587  558.518   33.043  571.692   33.680   23.375   0.7068   23.645   0.7122 -0.2701473 1.003376 
1 1 1  -16   15   44 f   13.443   0.7071  193.736   17.051  198.045   20.273  183.318   31.520   13.868   0.7309   13.018   1.2107 0.8501005 1.414217 
1 1 1  -16   15   45 o   6.5701   1.0579   46.238   12.490   40.277   14.642   62.166   23.933   5.9715   1.2653   7.1686   1.6958 -1.197101 2.115846 
1 1 1  -16   15   46 f   5.4930   1.0132   28.370   12.223   9.3778   14.970   66.354   21.171   3.4835   1.4015   7.5024   1.4635 -4.018859 2.026384 
1 1 1  -16   15   47 o   6.7953   1.0739   54.948   13.910   63.389   22.669   49.851   17.616   7.1238   1.6268   6.4668   1.4024 0.6569805 2.147879 
1 1 1  -16   16    1 o   17.728   0.7028  314.836   24.918  314.836   24.918   0.0000   0.0000   17.728   0.7028  ?   ?       ?      ? 
1 1 1  -16   16    2 o   18.842   0.6931  355.611   26.118  355.611   26.118   0.0000   0.0000   18.842   0.6931  ?   ?       ?      ? 
1 1 1  -16   16    3 o   41.469   0.7724  1766.56   58.854  1832.53   71.203  1624.27  104.568   42.756   0.8327   40.182   1.3012 2.573650 1.544803 
1 1 1  -16   16    4 o   8.8122   0.8437   84.548   13.343   98.571   16.967   61.816   21.603   9.9153   0.8556   7.7091   1.4544 2.206153 1.687440 
1 1 1  -16   16    5 o   24.273   0.6544  617.323   28.635  657.167   34.453  528.310   51.496   25.614   0.6725   22.932   1.1228 2.681908 1.308811 
1 1 1  -16   16    6 o   9.3737   0.7436   94.298   12.716  106.299   15.748   71.813   21.555   10.299   0.7645   8.4486   1.2757 1.850288 1.487230 
1 1 1  -16   16    7 o   15.829   0.4856  250.932   15.362  263.339   21.921  238.960   21.535   16.214   0.6760   15.444   0.6972 0.7695847 0.9711207 
1 1 1  -16   16    8 o   20.748   0.4716  431.277   19.557  451.251   27.789  411.675   27.529   21.225   0.6546   20.272   0.6790 0.9533749 0.9431772 
1 1 1  -16   16    9 o   32.560   0.5194  1064.19   33.753  1135.51   47.563  991.825   47.908   33.664   0.7064   31.457   0.7615 2.206888 1.038703 
1 1 1  -16   16   10 o   75.219   0.8858  5694.00  133.239  5592.58  187.850  5796.69  189.013   74.542   1.2600   75.896   1.2452 -1.353760 1.771505 
1 1 1  -16   16   11 o   15.907   0.4708  254.262   14.923  278.119   21.029  230.062   21.180   16.663   0.6310   15.152   0.6989 1.510740 0.9416322 
1 1 1  -16   16   12 o   15.147   0.4653  230.105   14.082  238.580   19.748  221.338   20.086   15.432   0.6398   14.862   0.6757 0.5696354 0.9306032 
1 1 1  -16   16   13 o   46.162   0.6126  2139.05   56.548  2167.73   79.455  2109.61   80.496   46.478   0.8548   45.846   0.8779 0.6317177 1.225282 
1 1 1  -16   16   14 o   22.709   0.4525  516.203   20.534  487.883   28.549  546.555   29.556   22.064   0.6470   23.354   0.6328 -1.290140 0.9049651 
1 1 1  -16   16   15 o   15.253   0.5396  236.286   15.605  242.807   19.367  224.215   26.351   15.565   0.6221   14.941   0.8818 0.6240759 1.079163 
1 1 1  -16   16   16 o   21.768   0.5480  487.744   22.277  512.285   27.420  440.097   38.207   22.609   0.6064   20.927   0.9129 1.682119 1.095927 
1 1 1  -16   16   17 o   8.2472   0.6993   68.112   10.902   67.457   13.359   69.418   18.863   8.1962   0.8150   8.2982   1.1365 -0.1020403 1.398527 
1 1 1  -16   16   18 o   6.2553   0.8219   36.494   9.6425   28.629   11.657   53.536   17.159   5.2275   1.1465   7.2831   1.1780 -2.055666 1.643840 
1 1 1  -16   16   19 o   15.919   0.5281  251.489   15.660  246.617   18.880  262.234   28.038   15.685   0.6018   16.153   0.8679 -0.4680710 1.056121 
1 1 1  -16   16   20 o   35.178   0.6173  1224.43   41.076  1186.09   50.111  1302.95   71.714   34.379   0.7288   35.978   0.9966 -1.598633 1.234689 
1 1 1  -16   16   21 o   23.387   0.5669  567.662   24.326  598.703   29.549  502.393   42.848   24.435   0.6046   22.338   0.9591 2.097158 1.133758 
1 1 1  -16   16   22 o   6.9766   0.8113   51.232   10.312   46.431   17.590   53.746   12.729   6.6449   1.3691   7.3083   0.8708 -0.6633520 1.622617 
1 1 1  -16   16   23 o   15.013   0.5585  229.233   15.946  217.662   26.754  235.609   19.859   14.704   0.9098   15.323   0.6480 -0.6195965 1.116949 
1 1 1  -16   16   24 o   28.351   0.5890  813.929   31.647  789.760   53.796  826.719   39.135   28.001   0.9606   28.700   0.6818 -0.6991520 1.177966 
1 1 1  -16   16   25 o   17.777   0.5624  322.651   19.130  300.994   31.510  335.293   24.074   17.281   0.9117   18.273   0.6587 -0.9925385 1.124800 
1 1 1  -16   16   26 o   3.7366   1.0423   7.9493   11.659   12.719   15.368   1.4826   17.894   3.9622   1.4648   3.5110   1.4832 0.4512126 2.084598 
1 1 1  -16   16   27 o   13.731   0.6179  198.115   15.134  209.243   18.050  171.771   27.772   14.435   0.6252   13.028   1.0659 1.407646 1.235716 
1 1 1  -16   16   28 o   2.0128   0.9537 -12.2444   10.256 -12.2444   10.256   0.0000   0.0000   2.0128   0.9537  ?   ?       ?      ? 
1 1 1  -16   16   29 o   8.2632   0.8156   68.794   13.478   68.794   13.478   0.0000   0.0000   8.2632   0.8156  ?   ?       ?      ? 
1 1 1  -16   16   30 o   15.321   0.5802  225.040   16.451  207.985   19.506  267.052   30.616   14.383   0.6781   16.258   0.9416 -1.874711 1.160328 
1 1 1  -16   16   31 o   8.1789   0.9967   71.412   15.513   80.904   20.696   59.239   23.437   8.9191   1.1602   7.4388   1.6211 1.480263 1.993495 
1 1 1  -16   16   32 o   14.796   0.6290  226.479   17.671  203.282   29.237  239.829   22.181   14.158   1.0325   15.434   0.7186 -1.275813 1.257987 
1 1 1  -16   16   33 o   18.846   0.5876  355.750   21.237  369.409   35.781  348.321   26.387   19.098   0.9368   18.595   0.7095 0.5027065 1.175172 
1 1 1  -16   16   34 o   6.9949   0.9838   46.539   12.032   40.000   13.931   65.750   23.877   6.1614   1.1733   7.8284   1.5795 -1.666953 1.967631 
1 1 1  -16   16   35 o   8.6363   0.8187   76.385   12.899   76.512   15.392   76.085   23.640   8.6887   0.8858   8.5838   1.3770 0.1048384 1.637310 
1 1 1  -16   16   36 o   4.4289   1.1092   16.570   11.434   13.264   13.591   24.574   21.150   3.8522   1.3846   5.0056   1.7332 -1.153389 2.218365 
1 1 1  -16   16   37 o   18.895   0.4894  360.828   18.479  358.708   25.572  363.146   26.732   18.841   0.6786   18.949   0.7054 -0.1082973 0.9788067 
1 1 1  -16   16   38 o   11.685   0.5654  138.369   13.172  134.245   17.822  143.333   19.554   11.499   0.7749   11.871   0.8236 -0.3713331 1.130865 
1 1 1  -16   16   39 o   11.788   0.5662  140.673   13.301  126.307   18.076  157.637   19.644   11.133   0.8118   12.443   0.7893 -1.310713 1.132311 
1 1 1  -16   16   40 o   7.3716   0.8023   58.870   11.165   67.388   14.909   47.995   16.846   8.0990   0.9204   6.6442   1.3143 1.454802 1.604545 
1 1 1  -16   16   41 o   16.921   0.5080  290.895   17.164  269.219   23.657  314.989   24.942   16.253   0.7278   17.589   0.7090 -1.335794 1.016054 
1 1 1  -16   16   42 o   3.6505   0.9895   8.6676   10.360   1.3792   13.549   18.928   16.076   2.9974   1.2793   4.3035   1.5099 -1.306156 1.979015 
1 1 1  -16   16   43 o   16.420   0.5217  275.968   17.066  243.935   23.370  312.571   24.982   15.391   0.7592   17.450   0.7158 -2.059266 1.043451 
1 1 1  -16   16   44 o   3.9605   1.0748   7.8667   11.183  -0.0499   13.015   30.209   21.864   2.8293   1.2310   5.0916   1.7623 -2.262360 2.149651 
1 1 1  -16   16   45 o   10.670   0.7870  124.917   14.877  127.320   17.573  118.840   27.949   11.053   0.7950   10.286   1.3586 0.7667160 1.574062 
1 1 1  -16   16   46 o   17.110   0.6650  312.631   21.039  312.643   25.421  312.605   37.482   17.325   0.7337   16.895   1.1093 0.4299412 1.329957 
1 1 1  -16   16   47 o   8.3243   0.8739   75.065   14.077   95.214   23.881   64.336   17.426   9.0698   1.3165   7.5789   1.1497 1.490950 1.747832 
1 1 1  -16   17    1 o   13.446   0.7444  181.207   20.018  181.207   20.018   0.0000   0.0000   13.446   0.7444  ?   ?       ?      ? 
1 1 1  -16   17    2 o   22.684   0.7067  515.612   32.061  515.612   32.061   0.0000   0.0000   22.684   0.7067  ?   ?       ?      ? 
1 1 1  -16   17    3 o   27.667   0.6751  798.814   34.000  848.410   41.149  692.090   60.363   29.098   0.7071   26.237   1.1503 2.860853 1.350269 
1 1 1  -16   17    4 o   3.4035   0.9573   5.5730   9.9922   10.677   12.869  -2.1757   15.856   3.6534   1.3422   3.1536   1.3654 0.4997764 1.914592 
1 1 1  -16   17    5 o   34.891   0.7300  1275.29   46.104  1357.67   55.629  1094.60   82.391   36.803   0.7558   32.979   1.2492 3.824444 1.459994 
1 1 1  -16   17    6 o   8.4957   0.5869   72.595   9.8947   84.116   14.137   61.531   13.854   9.1601   0.7717   7.8313   0.8845 1.328731 1.173810 
1 1 1  -16   17    7 o   4.2440   0.9065   18.016   8.2524   19.969   12.825   16.636   10.781   4.4346   1.3359   4.0534   1.2257 0.3812284 1.812969 
1 1 1  -16   17    8 o   37.121   0.5510  1382.43   40.880  1427.84   57.557  1336.20   58.072   37.738   0.7626   36.503   0.7954 1.235146 1.101931 
1 1 1  -16   17    9 o   46.483   0.6213  2168.22   57.754  2157.60   81.361  2179.01   81.997   46.369   0.8773   46.598   0.8798 -0.2289734 1.242507 
1 1 1  -16   17   10 f   45.388   0.6130  2067.82   55.630  2095.70   78.271  2039.37   79.081   45.699   0.8564   45.077   0.8772 0.6222725 1.225904 
1 1 1  -16   17   11 o   25.399   0.4722  646.327   23.983  627.201   33.587  666.223   34.257   25.015   0.6713   25.782   0.6643 -0.7670593 0.9444739 
1 1 1  -16   17   12 o   35.046   0.5289  1232.31   37.057  1249.58   51.905  1214.36   52.924   35.298   0.7352   34.794   0.7605 0.5045280 1.057831 
1 1 1  -16   17   13 f   22.007   0.4546  485.245   20.005  477.114   27.928  493.813   28.670   21.818   0.6400   22.196   0.6458 -0.3780537 0.9092740 
1 1 1  -16   17   14 o   27.158   0.4737  740.200   25.700  759.088   35.832  720.188   36.881   27.517   0.6511   26.799   0.6881 0.7182732 0.9473261 
1 1 1  -16   17   15 o   34.470   0.5170  1192.98   35.615  1218.17   49.729  1166.45   51.030   34.847   0.7135   34.094   0.7484 0.7530746 1.034027 
1 1 1  -16   17   16 o   5.4255   0.8837   26.535   9.2561   16.110   11.226   48.666   16.357   4.0127   1.2576   6.8382   1.2417 -2.825490 1.767356 
1 1 1  -16   17   17 o   3.7533   0.7939   12.887   8.5769   26.142   10.238 -18.3045   15.706   5.0012   1.0567   2.5053   1.1850 2.495903 1.587707 
1 1 1  -16   17   18 o   13.389   0.5460  177.010   13.759  171.515   16.701  188.620   24.273   13.079   0.6385   13.699   0.8860 -0.6197567 1.092043 
1 1 1  -16   17   19 o   9.3315   0.6214   84.803   10.704   80.723   12.728   94.662   19.785   8.9688   0.7096   9.6942   1.0204 -0.7254391 1.242893 
1 1 1  -16   17   20 o   17.372   0.5241  297.360   17.031  287.443   20.546  319.139   30.447   16.930   0.6068   17.814   0.8546 -0.8838902 1.048100 
1 1 1  -16   17   21 o   5.7909   0.8846   40.411   9.2155   47.595   10.800   21.166   17.675   6.8811   0.7847   4.7008   1.5856 2.180341 1.769123 
1 1 1  -16   17   22 o   21.433   0.5481  467.228   21.710  476.855   26.262  446.448   38.583   21.806   0.6022   21.060   0.9160 0.7459793 1.096234 
1 1 1  -16   17   23 o   6.4090   1.0243   42.092   12.872   30.774   16.990   57.344   19.722   5.4179   1.5110   7.4000   1.3834 -1.982081 2.048615 
1 1 1  -16   17   24 o   22.294   0.6400  500.952   28.526  498.720   39.767  503.318   40.943   22.245   0.8938   22.343   0.9163 -0.9786797E-01 1.280039 
1 1 1  -16   17   25 o   6.3969   1.0638   43.711   13.399   47.750   18.457   39.212   19.482   6.7203   1.4178   6.0735   1.5865 0.6468110 2.127685 
1 1 1  -16   17   26 f   12.873   0.7016  167.238   17.955  165.537   24.051  169.379   26.985   12.806   0.9391   12.939   1.0427 -0.1336746 1.403268 
1 1 1  -16   17   27 o   12.404   0.6061  149.434   13.828  141.311   16.379  169.594   25.804   11.856   0.6907   12.952   0.9961 -1.095883 1.212180 
1 1 1  -16   17   28 o   24.838   0.4742  619.267   23.530  603.789   32.373  636.600   34.258   24.512   0.6604   25.165   0.6807 -0.6533394 0.9483639 
1 1 1  -16   17   29 o   8.0350   0.6533   64.372   10.431   56.903   13.878   74.070   15.814   7.5061   0.9244   8.5639   0.9233 -1.057815 1.306506 
1 1 1  -16   17   30 o   11.316   0.6779  131.693   14.740  121.155   23.930  138.136   18.712   10.925   1.0952   11.706   0.7992 -0.7812548 1.355782 
1 1 1  -16   17   31 o   9.5194   0.7349   92.404   13.636   89.658   21.692   94.197   17.535   9.3860   1.1555   9.6528   0.9083 -0.2668428 1.469768 
1 1 1  -16   17   32 o   3.5346   1.0206   5.3220   11.334   4.0358   17.435   6.2632   14.915   3.5823   1.4850   3.4869   1.4003 0.9540176E-01 2.041150 
1 1 1  -16   17   33 o   16.832   0.6145  291.783   19.602  269.888   32.858  303.882   24.425   16.299   1.0080   17.365   0.7033 -1.066015 1.229062 
1 1 1  -16   17   34 o   16.655   0.6062  275.414   18.755  266.578   22.499  295.531   33.949   16.262   0.6918   17.049   0.9957 -0.7871723 1.212404 
1 1 1  -16   17   35 o   19.107   0.5866  359.896   21.069  342.123   25.458  398.527   37.533   18.415   0.6912   19.799   0.9479 -1.383545 1.173148 
1 1 1  -16   17   36 o   15.674   0.6205  254.748   17.966  263.395   21.826  236.576   31.640   16.148   0.6758   15.200   1.0408 0.9478111 1.240921 
1 1 1  -16   17   37 o   8.8710   0.6844   82.917   11.763   97.789   15.879   64.827   17.512   9.8095   0.8093   7.9326   1.1038 1.876878 1.368713 
1 1 1  -16   17   38 o   17.687   0.4919  317.109   17.387  319.625   24.173  314.412   25.026   17.765   0.6804   17.609   0.7106 0.1555729 0.9837842 
1 1 1  -16   17   39 o   10.386   0.6064  111.768   12.416  122.134   16.764   99.174   18.479   10.950   0.7655   9.8217   0.9407 1.128415 1.212782 
1 1 1  -16   17   40 o   7.8689   0.7834   65.346   11.657   46.794   15.943   86.659   17.088   6.5665   1.2598   9.1713   0.9316 -2.604815 1.566835 
1 1 1  -16   17   41 o   13.358   0.5384  181.693   14.334  162.183   19.601  204.123   21.017   12.584   0.7788   14.132   0.7436 -1.548395 1.076760 
1 1 1  -16   17   42 o   2.9902   0.8718  -4.1409   9.4344 -17.7722   12.383   14.718   14.565   2.0706   0.9988   3.9098   1.4292 -1.839197 1.743593 
1 1 1  -16   17   43 f   9.1520   0.6659   88.304   12.052   90.330   16.031   85.670   18.276   9.3094   0.8610   8.9947   1.0160 0.3146315 1.331739 
1 1 1  -16   17   44 o   9.6790   0.6572  100.302   12.460  109.692   16.617   88.241   18.834   10.265   0.8094   9.0931   1.0356 1.171723 1.314402 
1 1 1  -16   17   45 o   8.9737   1.0226  103.901   15.311  121.108   18.617   67.941   26.913   10.707   0.8694   7.2402   1.8513 3.466925 2.045292 
1 1 1  -16   17   46 o   3.9188   1.0004   14.836   12.311   28.910   14.830 -16.3674   22.082   4.8794   1.4284   2.9581   1.4009 1.921362 2.000704 
1 1 1  -16   18    1 o   10.171   1.1528  104.107   23.449  104.107   23.449   0.0000   0.0000   10.171   1.1528  ?   ?       ?      ? 
1 1 1  -16   18    2 o   24.998   0.9983  627.883   49.911  627.883   49.911   0.0000   0.0000   24.998   0.9983  ?   ?       ?      ? 
1 1 1  -16   18    3 o   20.528   0.6624  449.721   24.540  494.186   29.876  357.505   43.024   22.206   0.6727   18.849   1.1413 3.357195 1.324784 
1 1 1  -16   18    4 o   23.322   0.6455  564.761   27.603  596.627   33.528  497.731   48.627   24.398   0.6871   22.246   1.0930 2.152391 1.290992 
1 1 1  -16   18    5 o   12.772   0.5069  162.278   12.897  182.367   19.191  145.734   17.416   13.488   0.7114   12.057   0.7223 1.430983 1.013791 
1 1 1  -16   18    6 o   13.070   0.5050  171.242   13.184  171.629   19.158  170.894   18.172   13.083   0.7322   13.057   0.6959 0.2635956E-01 1.010097 
1 1 1  -16   18    7 o   26.499   0.4927  705.085   26.035  769.517   36.918  641.336   36.721   27.708   0.6662   25.290   0.7260 2.418213 0.9853268 
1 1 1  -16   18    8 o   7.8882   0.6082   62.113   9.5506   71.159   14.049   54.342   13.022   8.4200   0.8343   7.3563   0.8851 1.063622 1.216318 
1 1 1  -16   18    9 o   47.301   0.6308  2247.43   59.665  2264.20   83.972  2230.32   84.794   47.481   0.8843   47.121   0.8997 0.3601799 1.261534 
1 1 1  -16   18   10 o   27.950   0.4867  783.592   27.200  797.514   38.216  769.299   38.722   28.203   0.6775   27.698   0.6990 0.5057220 0.9734741 
1 1 1  -16   18   11 o   16.782   0.4575  282.334   15.352  282.681   21.463  281.972   21.969   16.793   0.6390   16.771   0.6550 0.2209282E-01 0.9150739 
1 1 1  -16   18   12 o   7.9442   0.6017   63.870   9.4652   73.621   13.318   53.919   13.454   8.5644   0.7775   7.3239   0.9185 1.240414 1.203425 
1 1 1  -16   18   13 o   12.462   0.4738  155.755   11.797  155.857   16.323  155.644   17.069   12.467   0.6546   12.457   0.6851 0.1013088E-01 0.9476122 
1 1 1  -16   18   14 o   23.621   0.4590  559.669   21.657  562.541   29.905  556.502   31.404   23.686   0.6313   23.555   0.6666 0.1310959 0.9180743 
1 1 1  -16   18   15 o   29.884   0.4870  895.033   29.091  864.710   40.436  927.567   41.884   29.359   0.6886   30.408   0.6887 -1.048363 0.9739305 
1 1 1  -16   18   16 o   4.0306   0.8564   15.779   7.6987   9.7501   10.452   22.929   11.382   3.3824   1.2144   4.6788   1.2080 -1.296367 1.712895 
1 1 1  -16   18   17 o   13.894   0.5572  195.041   14.315  196.997   17.275  190.757   25.572   14.017   0.6162   13.771   0.9285 0.2465506 1.114349 
1 1 1  -16   18   18 o   17.568   0.5296  308.194   17.517  304.806   21.369  315.134   30.584   17.434   0.6129   17.702   0.8639 -0.2680550 1.059190 
1 1 1  -16   18   19 o   13.151   0.5351  165.575   13.160  152.178   15.730  196.821   24.023   12.315   0.6386   13.987   0.8588 -1.671303 1.070232 
1 1 1  -16   18   20 o   16.220   0.5387  262.672   16.106  260.041   19.290  268.727   29.263   16.102   0.5990   16.339   0.8955 -0.2368889 1.077378 
1 1 1  -16   18   21 o   17.802   0.5291  314.130   17.538  307.154   21.123  329.609   31.467   17.501   0.6035   18.102   0.8691 -0.6010799 1.058114 
1 1 1  -16   18   22 o   20.320   0.5373  412.232   20.349  407.389   24.588  422.760   36.254   20.150   0.6101   20.490   0.8847 -0.3393059 1.074667 
1 1 1  -16   18   23 o   19.322   0.6371  376.387   24.583  349.483   34.456  404.280   35.083   18.614   0.9255   20.029   0.8758 -1.415148 1.274209 
1 1 1  -16   18   24 o   10.948   0.6239  121.963   13.123  116.609   21.566  125.110   16.536   10.743   1.0037   11.154   0.7413 -0.4107838 1.247798 
1 1 1  -16   18   25 o   29.474   0.6053  887.149   33.702  839.382   57.254  912.477   41.690   28.819   0.9933   30.129   0.6919 -1.310575 1.210540 
1 1 1  -16   18   26 o   11.390   0.6420  134.355   14.021  117.409   22.508  145.102   17.923   10.771   1.0449   12.009   0.7462 -1.238174 1.283982 
1 1 1  -16   18   27 o   10.698   0.6635  116.178   13.962  112.237   21.605  119.004   18.296   10.531   1.0257   10.865   0.8420 -0.3337755 1.327044 
1 1 1  -16   18   28 o   25.390   0.4776  646.783   24.229  616.281   33.393  680.695   35.210   24.759   0.6743   26.021   0.6766 -1.261305 0.9552519 
1 1 1  -16   18   29 o   9.9046   0.5791   98.471   11.365   95.702   14.983  102.223   17.439   9.7464   0.7687   10.063   0.8665 -0.3164845 1.158294 
1 1 1  -16   18   30 o   17.596   0.5821  312.141   19.646  313.283   32.824  311.504   24.524   17.598   0.9326   17.593   0.6970 0.5647659E-02 1.164263 
1 1 1  -16   18   31 o   5.0813   1.0296   25.052   11.500   40.840   17.686   13.489   15.136   6.1783   1.4553   3.9842   1.4568 2.194081 2.059193 
1 1 1  -16   18   32 o   20.810   0.5866  438.773   23.277  434.176   39.247  441.267   28.911   20.692   0.9484   20.928   0.6907 -0.2365437 1.173236 
1 1 1  -16   18   33 o   20.984   0.5880  435.221   23.052  417.808   27.745  474.042   41.426   20.361   0.6813   21.607   0.9586 -1.245403 1.176091 
1 1 1  -16   18   34 o   3.4347   1.0364   2.4169   10.847   3.1113   12.307   0.0003   22.957   3.0308   1.2513   3.8387   1.6524 -0.8079603 2.072766 
1 1 1  -16   18   35 o   23.706   0.5889  561.871   26.238  546.097   31.841  595.239   46.310   23.252   0.6847   24.160   0.9584 -0.9081669 1.177873 
1 1 1  -16   18   36 o   11.273   0.5830  128.698   13.052  125.165   17.349  133.303   19.810   11.105   0.7811   11.441   0.8657 -0.3362112 1.166022 
1 1 1  -16   18   37 o   12.364   0.5524  154.995   13.636  142.867   18.815  168.411   19.789   11.853   0.7937   12.876   0.7685 -1.022766 1.104775 
1 1 1  -16   18   38 o   4.3284   1.0021   19.418   10.301   24.944   13.815   12.499   15.458   4.7896   1.3719   3.8672   1.4611 0.9223554 2.004227 
1 1 1  -16   18   39 o   3.3845   0.9557   6.2357   9.8763   1.5918   13.376   11.802   14.644   3.0113   1.2778   3.7578   1.4215 -0.7464430 1.911396 
1 1 1  -16   18   40 o   7.1972   0.7570   54.219   10.803   55.282   14.465   52.877   16.245   7.2989   0.9909   7.0954   1.1448 0.2034855 1.514089 
1 1 1  -16   18   41 o   3.6252   0.9727   11.272   9.7416   13.347   12.937   8.5549   14.805   3.7340   1.3497   3.5164   1.4010 0.2176867 1.945324 
1 1 1  -16   18   42 o   7.0945   0.7898   53.783   10.815   43.357   14.552   66.648   16.164   6.2509   1.2077   7.9381   1.0181 -1.687138 1.579581 
1 1 1  -16   18   43 o   8.1400   0.6971   70.292   11.274   71.674   15.212   68.607   16.795   8.2576   0.9211   8.0224   1.0467 0.2352619 1.394287 
1 1 1  -16   18   44 o   4.5641   1.0130   24.242   10.225   23.948   13.477   24.642   15.698   4.5393   1.3699   4.5890   1.4926 -0.4969358E-01 2.025901 
1 1 1  -16   18   45 f   3.8694   1.0458   14.170   12.468   23.839   15.073  -6.7842   22.190   4.4823   1.4628   3.2565   1.4950 1.225806 2.091615 
1 1 1  -16   18   46 o   3.0378   0.9608  -1.8392   12.261   5.8601   15.034 -17.1300   21.187   3.2232   1.3604   2.8525   1.3571 0.3706985 1.921568 
1 1 1  -16   19    1 o   24.169   1.0117  587.588   48.904  587.588   48.904   0.0000   0.0000   24.169   1.0117  ?   ?       ?      ? 
1 1 1  -16   19    2 o   20.303   0.9785  414.499   39.733  414.499   39.733   0.0000   0.0000   20.303   0.9785  ?   ?       ?      ? 
1 1 1  -16   19    3 o   26.847   0.7347  728.499   39.269  776.336   54.268  675.916   56.896   27.786   0.9765   25.908   1.0980 1.878069 1.469436 
1 1 1  -16   19    4 o   18.162   0.5705  322.450   19.661  358.068   34.409  305.185   23.956   18.877   0.9114   17.446   0.6866 1.431559 1.141073 
1 1 1  -16   19    5 o   39.000   0.7008  1521.08   51.676  1556.28   89.473  1503.47   63.302   39.301   1.1383   38.699   0.8179 0.6021156 1.401657 
1 1 1  -16   19    6 o   22.491   0.5728  498.849   24.468  536.158   42.456  480.295   29.940   23.097   0.9191   21.885   0.6840 1.212107 1.145664 
1 1 1  -16   19    7 o   31.548   0.6378  996.273   37.983  1011.79   65.855  988.539   46.496   31.706   1.0385   31.389   0.7406 0.3165836 1.275571 
1 1 1  -16   19    8 o   8.6339   0.7184   73.985   11.454   77.707   20.870   72.381   13.702   8.7771   1.1889   8.4907   0.8069 0.2863722 1.436849 
1 1 1  -16   19    9 o   18.089   0.4688  327.993   16.956  334.777   24.288  321.543   23.682   18.271   0.6646   17.907   0.6612 0.3645401 0.9375439 
1 1 1  -16   19   10 o   15.667   0.4887  245.586   15.287  265.585   22.205  227.565   21.078   16.272   0.6823   15.061   0.6997 1.210870 0.9773216 
1 1 1  -16   19   11 o   8.2332   0.6410   68.028   10.484   79.380   15.223   57.787   14.459   8.8877   0.8564   7.5787   0.9540 1.309058 1.281992 
1 1 1  -16   19   12 o   15.358   0.4591  236.206   14.082  230.468   19.324  242.704   20.563   15.160   0.6373   15.556   0.6609 -0.3956327 0.9181573 
1 1 1  -16   19   13 o   22.254   0.5325  492.015   22.620  480.546   27.924  513.901   38.576   21.892   0.6378   22.615   0.8529 -0.7231960 1.064965 
1 1 1  -16   19   14 o   4.5372   0.8601   15.081   8.8541   1.8443   10.887   40.936   15.216   2.8183   1.1713   6.2561   1.2597 -3.437734 1.720134 
1 1 1  -16   19   15 o   28.134   0.5704  795.078   30.301  794.954   37.167  795.325   52.325   28.152   0.6601   28.116   0.9305 0.3564453E-01 1.140876 
1 1 1  -16   19   16 o   16.334   0.5343  269.724   16.344  273.082   19.955  262.880   28.490   16.502   0.6046   16.166   0.8812 0.3365002 1.068678 
1 1 1  -16   19   17 o   29.310   0.5838  867.702   32.146  875.146   39.325  852.710   55.807   29.529   0.6659   29.091   0.9592 0.4380569 1.167665 
1 1 1  -16   19   18 o   22.869   0.5335  519.005   22.939  506.902   27.866  544.446   40.401   22.478   0.6198   23.260   0.8685 -0.7817478 1.066964 
1 1 1  -16   19   19 o   14.971   0.5208  216.306   14.606  201.518   17.521  249.988   26.443   14.175   0.6180   15.768   0.8385 -1.593332 1.041664 
1 1 1  -16   19   20 o   21.514   0.5410  467.477   21.629  471.625   26.204  458.610   38.314   21.684   0.6042   21.344   0.8975 0.3400936 1.081961 
1 1 1  -16   19   21 o   21.100   0.5421  448.610   21.268  450.079   25.741  445.451   37.750   21.177   0.6078   21.023   0.8978 0.1537437 1.084193 
1 1 1  -16   19   22 o   12.585   0.5779  154.432   13.245  147.743   15.606  171.655   25.043   12.130   0.6433   13.041   0.9602 -0.9113541 1.155771 
1 1 1  -16   19   23 o   9.5121   0.6466   87.325   11.183   82.234   13.124  100.821   21.367   9.0433   0.7256   9.9810   1.0704 -0.9377298 1.293145 
1 1 1  -16   19   24 o   4.9524   1.0151   24.478   10.331   30.699   17.263   21.007   12.895   5.3994   1.5292   4.5054   1.3355 0.8940291 2.030290 
1 1 1  -16   19   25 o   17.088   0.5661  299.760   18.365  275.154   30.620  313.586   22.952   16.509   0.9274   17.667   0.6496 -1.157980 1.132244 
1 1 1  -16   19   26 o   21.106   0.5780  460.219   22.981  413.194   38.674  485.886   28.572   20.222   0.9563   21.990   0.6497 -1.768187 1.156065 
1 1 1  -16   19   27 o   11.702   0.7688  137.508   17.881  127.301   23.729  150.921   27.200   11.209   1.0585   12.196   1.1152 -0.9869156 1.537526 
1 1 1  -16   19   28 f   24.904   0.5876  635.167   27.855  593.711   46.422  658.491   34.820   24.224   0.9582   25.585   0.6805 -1.361313 1.175234 
1 1 1  -16   19   29 o   15.984   0.5955  260.196   18.289  249.323   30.055  266.591   23.048   15.695   0.9575   16.273   0.7082 -0.5788450 1.190920 
1 1 1  -16   19   30 o   14.936   0.5982  223.989   17.270  230.933   28.524  219.971   21.699   15.099   0.9446   14.774   0.7344 0.3253336 1.196473 
1 1 1  -16   19   31 o   11.854   0.6624  140.827   15.357  150.124   24.754  135.010   19.581   12.154   1.0183   11.555   0.8473 0.5996561 1.324724 
1 1 1  -16   19   32 o   25.436   0.6182  671.023   29.521  607.094   50.090  705.046   36.542   24.425   1.0254   26.447   0.6908 -2.022192 1.236403 
1 1 1  -16   19   33 o   11.006   0.7140  116.919   14.142  109.240   16.466  138.510   27.609   10.392   0.7922   11.620   1.1880 -1.227650 1.427937 
1 1 1  -16   19   34 o   12.042   0.6620  140.013   14.719  128.823   17.414  168.011   27.545   11.279   0.7720   12.805   1.0755 -1.526620 1.323915 
1 1 1  -16   19   35 o   9.4291   0.9058  104.064   13.941  117.666   16.619   71.768   25.608   10.770   0.7715   8.0880   1.6392 2.682013 1.811686 
1 1 1  -16   19   36 o   17.985   0.4906  326.688   17.624  309.105   24.188  346.584   25.730   17.471   0.6922   18.499   0.6955 -1.027811 0.9812545 
1 1 1  -16   19   37 o   4.0049   1.0026   13.802   10.050   8.2385   12.903   22.380   16.022   3.3952   1.3214   4.6147   1.5082 -1.219481 2.005198 
1 1 1  -16   19   38 o   12.012   0.5557  147.382   13.292  148.702   18.036  145.811   19.665   12.083   0.7464   11.941   0.8234 0.1415977 1.111331 
1 1 1  -16   19   39 o   6.2057   0.8751   41.579   10.447   37.399   14.062   46.728   15.608   5.8516   1.2401   6.5597   1.2350 -0.7081509 1.750128 
1 1 1  -16   19   40 o   9.4177   0.6470   93.188   11.990  106.994   16.519   77.817   17.430   10.201   0.8097   8.6343   1.0093 1.566729 1.293968 
1 1 1  -16   19   41 o   10.658   0.5939  117.933   12.607  118.524   17.102  117.229   18.657   10.705   0.7987   10.610   0.8792 0.9572983E-01 1.187870 
1 1 1  -16   19   42 o   7.5309   0.8084   64.257   11.268   79.160   15.209   46.121   16.777   8.7039   0.8737   6.3580   1.3605 2.345912 1.616821 
1 1 1  -16   19   43 o   14.959   0.5219  232.093   15.601  234.577   21.687  229.428   22.460   15.055   0.7203   14.864   0.7555 0.1913395 1.043842 
1 1 1  -16   19   44 o   12.170   0.5754  155.707   14.005  156.619   19.794  154.793   19.817   12.208   0.8107   12.132   0.8167 0.7576847E-01 1.150752 
1 1 1  -16   19   45 o   3.4174   0.9991   7.0812   11.989   16.169   14.483 -12.7053   21.370   3.8466   1.4220   2.9882   1.4037 0.8584180 1.998169 
1 1 1  -16   20    1 o   11.684   0.8067  137.103   18.850  137.103   18.850   0.0000   0.0000   11.684   0.8067  ?   ?       ?      ? 
1 1 1  -16   20    2 o   14.931   0.6723  236.309   18.443  259.810   22.751  191.262   31.498   16.092   0.7069   13.770   1.1437 2.321782 1.344520 
1 1 1  -16   20    3 o   19.022   0.4820  362.419   18.323  378.414   26.516  347.800   25.350   19.423   0.6826   18.621   0.6807 0.8020687 0.9639857 
1 1 1  -16   20    4 o   11.216   0.5305  125.736   11.844  131.548   17.792  121.111   15.871   11.446   0.7772   10.986   0.7223 0.4605083 1.061024 
1 1 1  -16   20    5 o   20.938   0.4826  439.731   20.209  446.988   28.673  432.567   28.488   21.110   0.6791   20.766   0.6859 0.3439655 0.9652763 
1 1 1  -16   20    6 o   18.312   0.5617  332.221   19.737  352.568   33.386  321.291   24.470   18.727   0.8914   17.896   0.6837 0.8303509 1.123385 
1 1 1  -16   20    7 o   16.500   0.5938  276.699   18.206  264.884   32.051  282.327   22.121   16.222   0.9879   16.778   0.6592 -0.5560436 1.187653 
1 1 1  -16   20    8 o   28.197   0.5969  789.235   32.043  830.026   55.048  768.330   39.408   28.722   0.9583   27.672   0.7121 1.050077 1.193882 
1 1 1  -16   20    9 o   23.456   0.9263  553.311   43.453  553.311   43.453   0.0000   0.0000   23.456   0.9263  ?   ?       ?      ? 
1 1 1  -16   20   10 f   26.001   0.6521  680.149   33.882  671.522   48.723  688.227   47.148   25.838   0.9428   26.164   0.9010 -0.3259945 1.304126 
1 1 1  -16   20   11 o   28.700   0.6685  828.518   38.363  831.732   54.890  825.448   53.640   28.753   0.9545   28.647   0.9362 0.1055336 1.337018 
1 1 1  -16   20   12 o   22.788   0.6241  522.122   28.440  534.713   40.326  509.664   40.114   23.063   0.8743   22.514   0.8909 0.5489540 1.248205 
1 1 1  -16   20   13 o   25.642   0.6357  661.699   32.587  681.228   45.985  641.999   46.187   26.025   0.8835   25.259   0.9143 0.7656116 1.271375 
1 1 1  -16   20   14 o   12.033   0.5740  142.975   13.222  137.042   16.313  154.335   22.572   11.684   0.6981   12.382   0.9114 -0.6984549 1.148076 
1 1 1  -16   20   15 o   36.947   0.6592  1392.55   45.715  1427.89   56.140  1322.98   78.757   37.700   0.7446   36.193   1.0880 1.506504 1.318379 
1 1 1  -16   20   16 o   12.180   0.4842  148.295   11.744  129.901   16.096  169.230   17.172   11.374   0.7076   12.985   0.6612 -1.611509 0.9684432 
1 1 1  -16   20   17 o   41.447   0.5699  1726.52   47.231  1726.82   66.025  1726.20   67.591   41.453   0.7964   41.441   0.8155 0.1247787E-01 1.139857 
1 1 1  -16   20   18 o   3.2492   0.8336   8.7847   6.9064   8.7266   8.9868   8.8686   10.794   3.1682   1.1272   3.3303   1.2283 -0.1621263 1.667166 
1 1 1  -16   20   19 o   13.002   0.5645  173.814   13.323  179.362   15.954  161.027   24.219   13.370   0.5966   12.634   0.9585 0.7355509 1.128985 
1 1 1  -16   20   20 o   28.636   0.5717  816.051   30.803  798.354   37.465  852.965   54.110   28.192   0.6645   29.079   0.9304 -0.8863258 1.143316 
1 1 1  -16   20   21 o   8.3612   0.7207   70.951   10.683   71.297   12.515   70.022   20.509   8.4197   0.7432   8.3027   1.2351 0.1170063 1.441440 
1 1 1  -16   20   22 o   12.009   0.5731  137.961   12.759  127.054   15.139  164.697   23.703   11.244   0.6732   12.774   0.9278 -1.529881 1.146279 
1 1 1  -16   20   23 o   9.8178   0.6534   96.524   11.545   95.535   13.597   99.079   21.853   9.7481   0.6974   9.8876   1.1051 -0.1394358 1.306779 
1 1 1  -16   20   24 o   20.014   0.5625  403.102   20.666  402.625   24.732  404.206   37.619   20.023   0.6176   20.006   0.9402 0.1702118E-01 1.124915 
1 1 1  -16   20   25 o   10.935   0.6326  121.139   13.385  118.799   21.769  122.562   16.972   10.836   1.0044   11.033   0.7691 -0.1966591 1.265108 
1 1 1  -16   20   26 o   36.857   0.6633  1372.69   46.409  1373.37   79.221  1372.33   57.263   36.803   1.0763   36.912   0.7757 -0.1082306 1.326669 
1 1 1  -16   20   27 o   13.979   0.6012  198.719   16.301  191.112   26.222  203.512   20.812   13.743   0.9540   14.216   0.7320 -0.4732409 1.202475 
1 1 1  -16   20   28 o   8.3323   0.7865   69.665   12.885   75.443   20.490   65.885   16.573   8.6045   1.1907   8.0601   1.0281 0.5443649 1.573085 
1 1 1  -16   20   29 o   25.272   0.5948  649.955   28.576  630.252   48.234  660.610   35.471   24.933   0.9673   25.611   0.6925 -0.6789513 1.189626 
1 1 1  -16   20   30 o   15.226   0.6177  237.075   17.966  225.922   29.858  243.405   22.495   14.914   1.0010   15.538   0.7239 -0.6239233 1.235352 
1 1 1  -16   20   31 o   8.6866   0.7983   75.008   13.573  100.886   20.994   56.427   17.790   9.9510   1.0549   7.4222   1.1984 2.528808 1.596567 
1 1 1  -16   20   32 o   19.238   0.5820  362.525   20.869  342.641   24.990  408.343   37.935   18.433   0.6779   20.043   0.9463 -1.610235 1.164068 
1 1 1  -16   20   33 o   10.510   0.7360  110.518   13.948  107.350   16.389  118.842   26.563   10.292   0.7962   10.727   1.2381 -0.4358597 1.472010 
1 1 1  -16   20   34 o   9.8948   0.7587  100.358   13.618   99.984   16.166  101.272   25.269   9.9199   0.8149   9.8697   1.2801 0.5012798E-01 1.517458 
1 1 1  -16   20   35 o   3.7208   0.9865   11.484   9.9319   13.624   12.995   8.4781   15.402   3.8202   1.3559   3.6214   1.4333 0.1987762 1.972996 
1 1 1  -16   20   36 f   12.349   0.5594  154.415   13.771  139.516   18.677  172.165   20.385   11.699   0.7983   13.000   0.7840 -1.301313 1.118892 
1 1 1  -16   20   37 o   9.8302   0.6235   97.747   12.166   87.965   16.058  110.929   18.640   9.2649   0.8666   10.395   0.8966 -1.130486 1.246931 
1 1 1  -16   20   38 o   10.025   0.6143  103.673   12.227  107.008   16.507   99.619   18.199   10.222   0.8074   9.8269   0.9260 0.3955650 1.228543 
1 1 1  -16   20   39 f   8.8795   0.6559   81.405   11.587   78.933   15.512   84.524   17.426   8.7408   0.8873   9.0183   0.9661 -0.2774878 1.311791 
1 1 1  -16   20   40 o   3.6017   0.8908   10.064   9.3688   23.122   12.530  -6.4931   14.109   4.5450   1.3080   2.6584   1.2097 1.886542 1.781590 
1 1 1  -16   20   41 o   6.0384   0.8816   42.720   10.587   60.826   14.569   22.459   15.411   7.5992   0.9586   4.4776   1.4800 3.121627 1.763295 
1 1 1  -16   20   42 o   8.1534   0.6971   70.462   11.351   65.796   15.598   75.715   16.550   7.8645   0.9916   8.4423   0.9802 -0.5778303 1.394299 
1 1 1  -16   20   43 o   4.3919   1.0013   22.527   10.091   25.445   13.860   19.237   14.719   4.6457   1.3863   4.1381   1.4452 0.5075717 2.002642 
1 1 1  -16   20   44 o   7.4826   0.8397   64.089   12.018   51.725   17.153   76.010   16.844   6.6102   1.3433   8.3550   1.0080 -1.744835 1.679412 
1 1 1  -16   21    1 o   28.317   0.7353  804.716   41.643  804.716   41.643   0.0000   0.0000   28.317   0.7353  ?   ?       ?      ? 
1 1 1  -16   21    2 o   25.994   0.4999  677.722   25.983  698.993   37.049  657.136   36.448   26.396   0.7018   25.592   0.7121 0.8037357 0.9998152 
1 1 1  -16   21    3 o   6.5509   0.7587   43.343   9.6534   51.662   14.502   36.723   12.936   7.1634   1.0122   5.9384   1.1305 1.224947 1.517418 
1 1 1  -16   21    4 o   13.068   0.5830  167.044   15.007  146.519   19.284  198.557   23.895   12.079   0.7982   14.057   0.8499 -1.978417 1.165977 
1 1 1  -16   21    5 f   40.880   0.7048  1693.89   54.942  1722.02   68.425  1642.84   92.177   41.403   0.8263   40.357   1.1420 1.046196 1.409624 
1 1 1  -16   21    6 o   24.832   0.5728  626.041   27.288  644.200   34.353  594.988   44.922   25.342   0.6778   24.323   0.9235 1.019341 1.145515 
1 1 1  -16   21    7 f   31.486   0.6095  992.422   36.908  981.969   46.124  1011.03   61.537   31.278   0.7373   31.694   0.9708 -0.4162064 1.219057 
1 1 1  -16   21    8 o   12.506   0.5981  160.401   14.442  171.300   18.558  143.665   22.997   13.065   0.7102   11.947   0.9625 1.118006 1.196163 
1 1 1  -16   21    9 o   10.693   0.6102  116.161   12.714  120.733   16.424  109.327   20.082   10.965   0.7489   10.420   0.9636 0.5448799 1.220421 
1 1 1  -16   21   10 o   18.086   0.6639  328.221   24.016  328.221   24.016   0.0000   0.0000   18.086   0.6639  ?   ?       ?      ? 
1 1 1  -16   21   11 o   28.609   0.5953  828.331   32.446  806.037   54.594  840.506   40.343   28.284   0.9651   28.935   0.6971 -0.6503239 1.190557 
1 1 1  -16   21   12 o   23.994   0.5656  588.731   25.850  544.917   42.906  613.696   32.388   23.261   0.9223   24.728   0.6549 -1.467880 1.131144 
1 1 1  -16   21   13 o   14.505   0.5401  208.958   15.267  222.103   24.851  200.990   19.348   14.860   0.8362   14.149   0.6837 0.7102861 1.080111 
1 1 1  -16   21   14 o   13.061   0.5648  175.891   14.203  152.999   22.558  190.926   18.281   12.329   0.9149   13.794   0.6627 -1.465096 1.129642 
1 1 1  -16   21   15 o   30.642   0.6008  953.481   35.248  911.356   58.392  977.630   44.211   30.079   0.9707   31.206   0.7084 -1.127615 1.201651 
1 1 1  -16   21   16 o   10.164   0.6197  105.846   12.277   94.514   19.042  113.907   16.060   9.6820   0.9834   10.647   0.7542 -0.9649506 1.239304 
1 1 1  -16   21   17 o   43.952   0.7225  1961.77   60.525  1916.16  101.804  1986.70   75.272   43.486   1.1705   44.418   0.8473 -0.9320145 1.445023 
1 1 1  -16   21   18 o   21.488   0.5369  474.067   22.138  427.599   35.862  502.676   28.140   20.600   0.8705   22.376   0.6288 -1.776026 1.073818 
1 1 1  -16   21   19 o   12.896   0.5301  167.740   13.420  164.784   20.996  169.781   17.450   12.793   0.8206   13.000   0.6711 -0.2073708 1.060132 
1 1 1  -16   21   20 o   23.124   0.5589  542.498   24.029  549.941   29.163  526.761   42.406   23.402   0.6231   22.846   0.9281 0.5561066 1.117830 
1 1 1  -16   21   21 o   5.1751   0.9275   30.032   9.5879   35.071   11.407   17.901   17.698   5.8919   0.9680   4.4584   1.5823 1.433469 1.854933 
1 1 1  -16   21   22 o   4.5728   0.9845   22.083   9.4127   24.469   11.014   15.623   18.125   4.8160   1.1578   4.3297   1.5925 0.4863248 1.968938 
1 1 1  -16   21   23 o   12.093   0.6177  148.475   13.701  149.969   16.436  145.074   24.806   12.215   0.6728   11.971   1.0361 0.2431984 1.235349 
1 1 1  -16   21   24 o   34.284   0.6400  1184.13   40.998  1179.52   49.755  1193.90   72.359   34.238   0.7266   34.330   1.0539 -0.9181213E-01 1.280073 
1 1 1  -16   21   25 o   15.521   0.4714  242.799   14.547  248.006   19.660  236.500   21.625   15.710   0.6257   15.331   0.7053 0.3788328 0.9428135 
1 1 1  -16   21   26 o   16.512   0.5755  275.669   18.166  272.897   30.465  277.198   22.629   16.426   0.9273   16.598   0.6817 -0.1719990 1.150929 
1 1 1  -16   21   27 o   34.434   0.6428  1195.02   42.097  1212.25   71.802  1186.00   51.964   34.563   1.0387   34.304   0.7574 0.2592392 1.285535 
1 1 1  -16   21   28 o   10.252   0.8846  106.354   18.137   0.0000   0.0000  106.354   18.137  ?   ?    10.252   0.8846      ?      ? 
1 1 1  -16   21   29 o   12.245   0.8013  151.479   19.625   0.0000   0.0000  151.479   19.625  ?   ?    12.245   0.8013      ?      ? 
1 1 1  -16   21   30 o   21.392   0.5982  469.831   24.301  441.403   40.742  485.530   30.276   20.839   0.9775   21.945   0.6898 -1.106050 1.196415 
1 1 1  -16   21   31 o   11.418   0.6794  132.770   15.075  131.884   24.321  133.323   19.211   11.363   1.0702   11.472   0.8373 -0.1084785 1.358803 
1 1 1  -16   21   32 o   13.913   0.6251  187.343   16.112  173.029   19.123  222.374   29.916   13.078   0.7311   14.748   1.0142 -1.669907 1.250256 
1 1 1  -16   21   33 o   12.838   0.7019  178.732   15.750  191.632   18.686  147.075   29.272   13.766   0.6787   11.910   1.2288 1.855654 1.403807 
1 1 1  -16   21   34 o   14.540   0.6330  211.869   17.078  205.311   20.482  226.830   30.937   14.232   0.7196   14.849   1.0417 -0.6176777 1.266084 
1 1 1  -16   21   35 o   12.339   0.5471  154.515   13.478  145.304   18.443  165.074   19.747   11.946   0.7719   12.732   0.7755 -0.7856913 1.094181 
1 1 1  -16   21   36 o   11.498   0.5773  135.590   13.182  139.787   17.802  130.496   19.615   11.712   0.7600   11.284   0.8691 0.4282618 1.154527 
1 1 1  -16   21   37 o   14.244   0.5164  206.297   14.680  198.768   19.995  215.098   21.620   13.968   0.7157   14.520   0.7445 -0.5514803 1.032763 
1 1 1  -16   21   38 o   4.4665   0.8998   16.489   9.8864  -0.1539   12.799   41.105   15.566   2.8389   1.2279   6.0941   1.3157 -3.255255 1.799658 
1 1 1  -16   21   39 o   12.553   0.5499  161.516   13.764  151.339   18.612  173.800   20.447   12.124   0.7676   12.982   0.7875 -0.8587399 1.099719 
1 1 1  -16   21   40 o   14.308   0.5229  210.103   14.894  183.721   20.361  240.465   21.843   13.333   0.7636   15.284   0.7146 -1.951452 1.045780 
1 1 1  -16   21   41 o   5.0650   0.9907   29.640   10.384   26.416   14.196   33.352   15.230   4.7787   1.3971   5.3512   1.4051 -0.5724554 1.981460 
1 1 1  -16   21   42 o   3.4599   0.9226   8.4845   9.3503  -1.1684   12.576   20.417   13.982   2.6947   1.1900   4.2251   1.4103 -1.530356 1.845256 
1 1 1  -16   21   43 o   3.4165   0.8934   4.4976   10.435 -21.1007   15.734   24.600   13.943   2.2972   1.1124   4.5358   1.3983 -2.238668 1.786785 
1 1 1  -16   22    1 o   13.252   0.6024  176.990   15.633  178.311   20.196  175.016   24.692   13.322   0.7580   13.183   0.9365 0.1397514 1.204851 
1 1 1  -16   22    2 o   20.393   0.5628  415.836   22.360  408.646   28.446  427.463   36.173   20.175   0.7050   20.611   0.8775 -0.4366856 1.125617 
1 1 1  -16   22    3 o   23.857   0.5768  578.511   26.493  596.772   33.525  548.143   43.233   24.382   0.6875   23.332   0.9265 1.050634 1.153682 
1 1 1  -16   22    4 o   7.6131   0.7560   58.454   11.319   58.268   14.717   58.725   17.711   7.6045   0.9677   7.6216   1.1619 -0.1712704E-01 1.512082 
1 1 1  -16   22    5 o   50.429   0.7982  2560.58   76.860  2539.25   95.281  2600.32  130.052   50.206   0.9489   50.652   1.2838 -0.4462624 1.596402 
1 1 1  -16   22    6 o   16.695   0.4761  279.782   15.896  284.961   22.517  274.637   22.444   16.850   0.6682   16.541   0.6785 0.3089962 0.9522517 
1 1 1  -16   22    7 o   18.563   0.4777  345.855   17.731  349.176   25.332  342.665   24.828   18.650   0.6791   18.476   0.6719 0.1739407 0.9553260 
1 1 1  -16   22    8 o   7.0430   0.6839   49.862   9.6010   51.562   14.263   48.454   12.983   7.1508   0.9973   6.9353   0.9360 0.2154589 1.367736 
1 1 1  -16   22    9 o   16.611   0.4677  276.989   15.530  274.164   22.213  279.690   21.720   16.527   0.6720   16.694   0.6505 -0.1677055 0.9353114 
1 1 1  -16   22   10 o   14.146   0.4885  200.879   13.821  197.478   19.486  204.322   19.605   14.025   0.6947   14.267   0.6871 -0.2416019 0.9770479 
1 1 1  -16   22   11 o   17.820   0.6364  324.616   20.324  331.280   24.057  308.001   37.985   18.170   0.6620   17.470   1.0871 0.7002182 1.272832 
1 1 1  -16   22   12 o   11.383   0.7278  137.168   14.394  144.790   16.915  117.164   27.404   12.010   0.7042   10.756   1.2739 1.253479 1.455608 
1 1 1  -16   22   13 o   18.327   0.4612  337.389   16.891  347.775   23.658  326.589   24.124   18.617   0.6354   18.038   0.6687 0.5792809 0.9224349 
1 1 1  -16   22   14 o   34.920   0.5263  1225.90   36.739  1228.96   51.161  1222.63   52.792   34.969   0.7315   34.872   0.7569 0.9638977E-01 1.052654 
1 1 1  -16   22   15 o   19.971   0.4543  400.141   18.124  393.723   24.948  407.312   26.375   19.803   0.6299   20.139   0.6548 -0.3356228 0.9086207 
1 1 1  -16   22   16 o   53.396   0.6724  2875.98   71.793  2803.70  100.341  2951.78  102.765   52.708   0.9519   54.083   0.9501 -1.374989 1.344859 
1 1 1  -16   22   17 o   3.2070   0.8467   3.5431   8.4171  -9.2012   11.872   16.424   11.935   2.3543   1.0855   4.0598   1.2997 -1.705518 1.693350 
1 1 1  -16   22   18 o   15.361   0.5317  240.347   15.995  221.141   24.723  254.174   20.977   14.815   0.8344   15.906   0.6594 -1.090216 1.063476 
1 1 1  -16   22   19 o   13.056   0.5351  173.084   13.693  163.193   21.274  180.080   17.892   12.726   0.8358   13.387   0.6683 -0.6606064 1.070158 
1 1 1  -16   22   20 o   8.5810   0.6158   74.249   10.474   74.295   15.909   74.214   13.916   8.5785   0.9272   8.5834   0.8106 -0.4880905E-02 1.231634 
1 1 1  -16   22   21 o   17.013   0.6142  291.861   20.780  291.424   27.942  292.403   31.084   17.006   0.8215   17.019   0.9132 -0.1325798E-01 1.228351 
1 1 1  -16   22   22 o   34.058   0.7268  1173.24   49.478  1147.27   68.622  1201.37   71.406   33.669   1.0191   34.446   1.0365 -0.7775917 1.453547 
1 1 1  -16   22   23 o   20.475   0.6391  421.895   26.101  404.405   35.385  442.771   38.658   20.015   0.8839   20.934   0.9233 -0.9189835 1.278225 
1 1 1  -16   22   24 o   9.7715   0.7858   94.264   15.136   79.818   19.545  115.907   23.923   8.8641   1.1025   10.679   1.1201 -1.814903 1.571632 
1 1 1  -16   22   25 o   24.379   0.6653  599.790   32.389  555.685   44.644  648.799   47.061   23.432   0.9526   25.326   0.9291 -1.894579 1.330693 
1 1 1  -16   22   26 o   23.484   0.5864  558.264   26.043  552.803   44.686  561.073   32.049   23.359   0.9565   23.609   0.6787 -0.2500286 1.172858 
1 1 1  -16   22   27 o   15.370   0.6121  233.562   17.680  254.790   31.421  223.727   21.387   15.842   0.9917   14.898   0.7178 0.9435530 1.224233 
1 1 1  -16   22   28 o   8.0095   0.9608   65.114   15.391   0.0000   0.0000   65.114   15.391  ?   ?    8.0095   0.9608      ?      ? 
1 1 1  -16   22   29 o   19.188   0.7014  371.350   26.915   0.0000   0.0000  371.350   26.915  ?   ?    19.188   0.7014      ?      ? 
1 1 1  -16   22   30 f   13.956   0.6331  200.982   16.954  185.627   27.641  210.243   21.466   13.489   1.0246   14.423   0.7442 -0.9340572 1.266289 
1 1 1  -16   22   31 o   12.314   0.6627  151.165   14.949  146.212   17.739  163.300   27.766   12.019   0.7380   12.609   1.1010 -0.5902462 1.325476 
1 1 1  -16   22   32 o   14.006   0.6225  191.682   16.088  179.574   19.080  221.465   29.925   13.316   0.7164   14.695   1.0182 -1.378510 1.244970 
1 1 1  -16   22   33 o   6.1694   1.0507   39.897   11.612   37.941   13.475   45.540   22.886   5.9563   1.1729   6.3824   1.7435 -0.4261937 2.101323 
1 1 1  -16   22   34 o   10.766   0.5859  117.232   12.555  106.252   16.806  131.098   18.886   10.202   0.8237   11.329   0.8335 -1.127396 1.171815 
1 1 1  -16   22   35 o   13.290   0.5438  182.522   14.248  205.852   19.526  155.952   20.838   14.237   0.6857   12.344   0.8441 1.893766 1.087514 
1 1 1  -16   22   36 o   3.3092   0.9158   6.2357   9.4977   14.203   12.331  -5.3833   14.891   3.7989   1.3230   2.8194   1.2666 0.9794593 1.831597 
1 1 1  -16   22   37 o   15.751   0.5068  253.270   15.931  251.418   21.810  255.388   23.326   15.699   0.6946   15.803   0.7381 -0.1034193 1.013525 
1 1 1  -16   22   38 o   3.7381   0.9349   9.4562   9.5759  -1.8472   12.462   25.751   14.963   2.6973   1.1882   4.7789   1.4437 -2.081606 1.869778 
1 1 1  -16   22   39 o   7.6410   0.7600   61.644   11.059   45.584   14.690   82.653   16.802   6.4160   1.1885   8.8659   0.9476 -2.449883 1.520030 
1 1 1  -16   22   40 o   6.1897   0.8908   41.280   10.838   26.692   14.179   61.779   16.808   4.8062   1.3938   7.5733   1.1097 -2.767161 1.781567 
1 1 1  -16   22   41 o   11.926   0.5737  148.496   13.569  124.163   18.593  176.223   19.847   10.853   0.8566   12.999   0.7634 -2.145371 1.147394 
1 1 1  -16   22   42 o   10.253   0.6111  111.238   12.499  101.027   17.210  122.634   18.183   9.7430   0.8832   10.762   0.8447 -1.019139 1.222137 
1 1 1  -16   23    1 o   21.300   0.5790  464.713   23.736  491.527   30.261  421.834   38.267   22.130   0.6837   20.470   0.9347 1.660894 1.158080 
1 1 1  -16   23    2 o   41.209   0.5908  1707.75   48.678  1682.94   69.232  1732.01   68.458   40.910   0.8461   41.508   0.8246 -0.5978699 1.181516 
1 1 1  -16   23    3 f   24.084   0.4865  581.856   23.428  600.495   33.550  564.117   32.730   24.460   0.6858   23.707   0.6903 0.7530403 0.9730436 
1 1 1  -16   23    4 o   27.670   0.5003  768.952   27.672  749.519   39.362  787.941   38.911   27.323   0.7203   28.018   0.6944 -0.6955128 1.000521 
1 1 1  -16   23    5 o   26.261   0.4942  692.164   25.955  696.404   37.061  688.083   36.360   26.339   0.7035   26.183   0.6944 0.1565323 0.9884831 
1 1 1  -16   23    6 o   32.729   0.5284  1075.82   34.586  1068.73   48.818  1082.97   49.006   32.620   0.7483   32.838   0.7462 -0.2170868 1.056749 
1 1 1  -16   23    7 o   28.998   0.5040  844.245   29.227  850.787   41.372  837.727   41.294   29.110   0.7106   28.885   0.7148 0.2249660 1.007922 
1 1 1  -16   23    8 f   27.488   0.4917  758.492   27.026  732.765   37.991  784.851   38.454   27.015   0.7031   27.961   0.6876 -0.9461040 0.9834872 
1 1 1  -16   23    9 o   44.806   0.6064  2020.34   54.337  2019.13   76.370  2021.58   77.326   44.794   0.8525   44.818   0.8627 -0.2381516E-01 1.212808 
1 1 1  -16   23   10 f   24.525   0.4755  603.947   23.319  590.669   32.816  617.490   33.142   24.252   0.6766   24.798   0.6682 -0.5457821 0.9509388 
1 1 1  -16   23   11 o   6.6326   0.7339   45.240   9.4458   51.464   13.412   39.114   13.306   7.1430   0.9388   6.1223   1.1282 1.020617 1.467738 
1 1 1  -16   23   12 o   32.546   0.5170  1065.40   33.635  1081.77   47.007  1048.23   48.147   32.805   0.7165   32.286   0.7456 0.5195007 1.034066 
1 1 1  -16   23   13 o   17.309   0.4653  300.835   16.104  295.362   22.557  306.523   22.998   17.148   0.6577   17.469   0.6582 -0.3209553 0.9305138 
1 1 1  -16   23   14 o   13.750   0.4765  190.070   13.071  191.871   17.911  188.019   19.120   13.822   0.6479   13.678   0.6989 0.1442823 0.9530596 
1 1 1  -16   23   15 o   11.865   0.4987  142.012   11.773  147.122   16.031  136.031   17.343   12.101   0.6624   11.629   0.7457 0.4722691 0.9974164 
1 1 1  -16   23   16 o   25.878   0.4733  673.244   24.461  679.420   33.778  666.434   35.471   26.006   0.6494   25.749   0.6888 0.2570877 0.9466575 
1 1 1  -16   23   17 o   9.4562   0.5377   89.177   10.066   84.637   13.190   95.509   15.578   9.1738   0.7189   9.7386   0.7998 -0.5648813 1.075384 
1 1 1  -16   23   18 o   36.694   0.5381  1354.20   39.468  1325.99   54.777  1384.66   56.917   36.299   0.7545   37.089   0.7673 -0.7903442 1.076126 
1 1 1  -16   23   19 o   27.036   0.4742  734.998   25.600  739.775   35.254  729.669   37.235   27.134   0.6496   26.939   0.6911 0.1944675 0.9484860 
1 1 1  -16   23   20 o   6.2544   0.6712   39.350   8.3745   37.097   11.356   42.035   12.399   6.0599   0.9370   6.4489   0.9613 -0.3890104 1.342418 
1 1 1  -16   23   21 o   6.0049   0.7522   38.754   8.5379   49.475   11.693   26.509   12.496   7.0046   0.8347   5.0052   1.2516 1.999365 1.504359 
1 1 1  -16   23   22 o   21.440   0.5541  451.642   22.347  430.451   27.025  497.463   39.739   20.691   0.6531   22.190   0.8954 -1.498995 1.108298 
1 1 1  -16   23   23 o   19.913   0.6439  398.134   25.546  356.250   34.624  448.181   37.848   18.769   0.9224   21.058   0.8987 -2.288820 1.287771 
1 1 1  -16   23   24 o   9.0552   0.8384   81.035   14.948   67.994   19.260  100.792   23.707   8.1679   1.1790   9.9426   1.1922 -1.774627 1.676703 
1 1 1  -16   23   25 o   29.533   0.7058  885.045   41.676  872.994   58.035  897.876   59.886   29.329   0.9894   29.737   1.0069 -0.4072495 1.411653 
1 1 1  -16   23   26 o   19.054   0.6677  366.439   25.382  343.055   34.456  394.184   37.531   18.395   0.9366   19.714   0.9519 -1.318739 1.335405 
1 1 1  -16   23   27 o   3.5199   1.3554   8.7716   13.466   0.0000   0.0000   8.7716   13.466  ?   ?    3.5199   1.3554      ?      ? 
1 1 1  -16   23   28 o   19.291   0.6855  375.314   26.447   0.0000   0.0000  375.314   26.447  ?   ?    19.291   0.6855      ?      ? 
1 1 1  -16   23   29 o   26.025   0.7085  684.125   36.879   0.0000   0.0000  684.125   36.879  ?   ?    26.025   0.7085      ?      ? 
1 1 1  -16   23   30 o   5.6174   1.7922   33.800   22.711   0.0000   0.0000   33.800   22.711  ?   ?    5.6174   1.7922      ?      ? 
1 1 1  -16   23   31 f   5.3148   0.9645   15.207   14.445 -23.7143   19.000   68.525   22.238   2.6657   1.2729   7.9640   1.4495 -5.298300 1.929081 
1 1 1  -16   23   32 o   7.3986   0.9654   55.904   12.971   51.744   15.484   65.689   23.749   7.0776   1.0939   7.7196   1.5911 -0.6420565 1.930887 
1 1 1  -16   23   33 o   15.576   0.6479  256.053   18.815  270.785   23.215  227.850   32.121   16.327   0.7109   14.825   1.0833 1.501905 1.295774 
1 1 1  -16   23   34 o   6.6822   0.9025   48.425   11.619   48.908   16.309   47.927   16.558   6.7232   1.2592   6.6412   1.2931 0.8197212E-01 1.804907 
1 1 1  -16   23   35 o   14.205   0.5415  206.342   15.371  199.842   21.929  212.620   21.552   13.978   0.7844   14.433   0.7466 -0.4550962 1.082965 
1 1 1  -16   23   36 o   12.521   0.5803  161.135   14.521  169.619   20.751  152.994   20.328   12.849   0.8075   12.192   0.8336 0.6566076 1.160581 
1 1 1  -16   23   37 o   4.6517   0.9733   24.579   10.052   31.111   13.451   16.316   15.128   5.2649   1.2880   4.0385   1.4595 1.226360 1.946599 
1 1 1  -16   23   38 o   16.502   0.5063  279.943   16.698  269.181   23.123  291.674   24.140   16.171   0.7149   16.832   0.7171 -0.6606388 1.012602 
1 1 1  -16   23   39 o   2.6871   0.8452  -7.2347   9.2843 -16.0091   11.915   6.3265   14.813   2.0498   0.9865   3.3244   1.3727 -1.274591 1.690395 
1 1 1  -16   23   40 o   8.1466   0.7204   72.642   11.486   82.554   15.591   60.875   16.987   8.8375   0.8821   7.4558   1.1392 1.381656 1.440758 
1 1 1  -16   23   41 o   14.123   0.5365  207.885   15.120  193.436   20.596  224.776   22.268   13.594   0.7575   14.652   0.7599 -1.057847 1.073016 
1 1 1  -16   23   42 o   16.032   0.5524  272.025   17.665  261.223   25.571  281.887   24.433   15.690   0.8149   16.375   0.7460 -0.6853228 1.104813 
1 1 1  -16   24    1 o   22.079   0.5821  489.693   24.902  486.363   31.484  495.257   40.695   21.998   0.7156   22.161   0.9181 -0.1638794 1.164100 
1 1 1  -16   24    2 o   24.921   0.4945  624.384   24.630  615.920   35.400  632.326   34.290   24.755   0.7150   25.088   0.6834 -0.3329964 0.9890780 
1 1 1  -16   24    3 o   8.8464   0.5973   79.310   10.485   74.016   15.516   83.758   14.224   8.5684   0.9054   9.1244   0.7794 -0.5559864 1.194695 
1 1 1  -16   24    4 o   16.278   0.4861  266.894   15.779  255.167   22.884  277.522   21.785   15.933   0.7181   16.623   0.6553 -0.6904154 0.9721455 
1 1 1  -16   24    5 o   8.8443   0.6195   82.142   10.465   57.232   15.347  103.789   14.307   7.5260   1.0196   10.162   0.7039 -2.636419 1.238948 
1 1 1  -16   24    6 o   13.719   0.4886  189.660   13.367  179.107   19.298  199.394   18.534   13.348   0.7229   14.090   0.6577 -0.7420158 0.9772943 
1 1 1  -16   24    7 o   6.2098   0.7944   40.164   9.4958   41.436   13.771   39.012   13.111   6.3036   1.1340   6.1160   1.1129 0.1875839 1.588874 
1 1 1  -16   24    8 f   9.4471   0.5820   90.377   10.859  108.026   15.497   73.349   15.221   10.364   0.7476   8.5300   0.8922 1.834202 1.164021 
1 1 1  -16   24    9 o   15.046   0.4814  227.508   14.482  229.333   20.249  225.597   20.719   15.109   0.6701   14.983   0.6914 0.1257954 0.9628422 
1 1 1  -16   24   10 o   22.886   0.4664  526.582   21.329  543.998   29.898  508.535   30.435   23.274   0.6423   22.498   0.6764 0.7766075 0.9327866 
1 1 1  -16   24   11 o   15.506   0.4775  241.510   14.805  246.555   21.188  236.697   20.697   15.664   0.6763   15.348   0.6742 0.3160915 0.9549843 
1 1 1  -16   24   12 o   12.966   0.5002  169.609   12.920  184.396   18.117  154.302   18.432   13.547   0.6687   12.385   0.7441 1.161711 1.000416 
1 1 1  -16   24   13 o   30.498   0.5023  935.515   30.616  943.871   42.632  926.617   43.995   30.642   0.6956   30.354   0.7247 0.2881451 1.004555 
1 1 1  -16   24   14 o   12.567   0.4872  158.748   12.212  158.713   16.672  158.788   17.937   12.568   0.6633   12.566   0.7137 0.1797676E-02 0.9743546 
1 1 1  -16   24   15 o   5.8622   0.7646   35.604   8.6995   37.060   11.705   33.808   13.003   6.0563   0.9664   5.6680   1.1852 0.3882627 1.529217 
1 1 1  -16   24   16 o   2.7071   0.8074  -1.3176   7.6974  -7.0638   10.252   6.1058   11.653   2.2292   1.0208   3.1851   1.2511 -0.9558837 1.614700 
1 1 1  -16   24   17 o   4.0532   0.8730   15.302   7.6763   10.432   9.6846   23.533   12.590   3.3764   1.1727   4.7299   1.2936 -1.353510 1.746011 
1 1 1  -16   24   18 o   19.926   0.4589  399.874   18.214  409.812   24.846  388.330   26.778   20.199   0.6150   19.653   0.6813 0.5463734 0.9178240 
1 1 1  -16   24   19 o   6.7110   0.7147   47.005   9.1179   50.531   11.958   42.108   14.093   7.0780   0.8447   6.3440   1.1532 0.7339315 1.429479 
1 1 1  -16   24   20 o   6.1728   0.7869   41.044   9.1471   47.590   11.983   31.901   14.160   6.8649   0.8727   5.4808   1.3097 1.384050 1.573842 
1 1 1  -16   24   21 o   14.196   0.4694  202.539   13.319  198.727   18.427  206.708   19.272   14.057   0.6554   14.334   0.6722 -0.2773743 0.9388722 
1 1 1  -16   24   22 o   8.0607   0.6119   66.148   9.7855   72.095   13.458   59.475   14.254   8.4544   0.7959   7.6669   0.9296 0.7874880 1.223771 
1 1 1  -16   24   23 o   20.781   0.5763  436.456   22.197  437.012   26.787  435.238   39.652   20.841   0.6427   20.721   0.9568 0.1193905 1.152590 
1 1 1  -16   24   24 o   3.5804   0.9940   8.5227   10.075   11.718   11.949   0.6663   18.736   3.6347   1.2991   3.5262   1.5047 0.1084263 1.987900 
1 1 1  -16   24   25 o   11.811   0.7128  150.161   14.847  161.569   17.711  123.192   27.231   12.660   0.6995   10.962   1.2421 1.698658 1.425507 
1 1 1  -16   24   26 o   19.202   0.5734  356.200   20.669  327.403   24.799  421.700   37.401   18.020   0.6881   20.385   0.9174 -2.365751 1.146759 
1 1 1  -16   24   27 o   6.4445   0.9069   41.925   11.367   56.116   17.988   32.491   14.666   7.3882   1.2174   5.5008   1.3445 1.887376 1.813709 
1 1 1  -16   24   28 f   26.949   0.7060  734.107   38.053   0.0000   0.0000  734.107   38.053  ?   ?    26.949   0.7060      ?      ? 
1 1 1  -16   24   29 f   11.927   0.7888  144.376   18.816   0.0000   0.0000  144.376   18.816  ?   ?    11.927   0.7888      ?      ? 
1 1 1  -16   24   30 o   26.487   1.0203  720.401   54.051   0.0000   0.0000  720.401   54.051  ?   ?    26.487   1.0203      ?      ? 
1 1 1  -16   24   31 o   5.6349   1.7736   34.872   22.301   0.0000   0.0000   34.872   22.301  ?   ?    5.6349   1.7736      ?      ? 
1 1 1  -16   24   32 o   11.558   0.8154  138.759   18.641  113.036   25.558  167.996   27.248   10.385   1.2306   12.732   1.0701 -2.346846 1.630757 
1 1 1  -16   24   33 o   6.3377   1.0277   44.427   12.559   45.010   19.866   44.040   16.208   6.3285   1.5757   6.3469   1.3199 -0.1842546E-01 2.055417 
1 1 1  -16   24   34 o   3.3501   0.9768   3.5772   11.196  -8.8784   17.616   12.017   14.501   2.9518   1.3464   3.7485   1.4154 -0.7967236 1.953507 
1 1 1  -16   24   35 o   5.2980   1.0626   32.764   11.980   23.416   19.535   38.399   15.168   4.7178   1.6637   5.8783   1.3222 -1.160524 2.125103 
1 1 1  -16   24   36 o   10.167   0.8141  117.506   15.052   88.991   25.209  133.305   18.764   8.9871   1.4025   11.347   0.8269 -2.359693 1.628101 
1 1 1  -16   24   37 o   4.6061   1.0953   22.986   11.649   28.593   19.017   19.619   14.737   4.9679   1.6441   4.2443   1.4477 0.7235441 2.190649 
1 1 1  -16   24   38 o   10.886   0.7304  123.628   15.088  135.713   26.218  117.644   18.450   11.175   1.1730   10.596   0.8706 0.5789194 1.460784 
1 1 1  -16   24   39 o   3.8051   1.0631   12.781   11.707   15.009   18.874   11.388   14.925   4.0080   1.5866   3.6022   1.4156 0.4057891 2.126297 
1 1 1  -16   24   40 o   8.0239   0.7751   70.764   12.325   82.266   17.661   59.843   17.209   8.7125   1.0135   7.3353   1.1731 1.377233 1.550269 
1 1 1  -16   24   41 o   8.7515   0.7458   84.500   13.029   83.026   18.891   85.838   17.993   8.6494   1.0920   8.8536   1.0161 -0.2041912 1.491661 
1 1 1  -16   25    1 o   16.340   0.7213  268.466   23.571  268.466   23.571   0.0000   0.0000   16.340   0.7213  ?   ?       ?      ? 
1 1 1  -16   25    2 f   39.010   0.7322  1536.00   53.277  1530.44   64.570  1547.85   94.300   38.979   0.8283   39.041   1.2077 -0.6212234E-01 1.464438 
1 1 1  -16   25    3 o   14.866   0.5006  222.242   14.880  218.365   21.182  226.019   20.909   14.737   0.7187   14.995   0.6972 -0.2584333 1.001278 
1 1 1  -16   25    4 o   9.0300   0.6122   82.271   11.044   85.921   15.538   78.545   15.701   9.2346   0.8413   8.8254   0.8896 0.4091635 1.224358 
1 1 1  -16   25    5 o   22.756   0.4865  520.392   22.141  529.820   31.523  511.212   31.105   22.960   0.6865   22.553   0.6896 0.4073334 0.9730444 
1 1 1  -16   25    6 o   40.644   0.5885  1664.29   47.835  1645.46   67.626  1683.15   67.673   40.412   0.8367   40.876   0.8278 -0.4633560 1.176988 
1 1 1  -16   25    7 f   29.513   0.5067  876.102   29.887  919.952   42.398  832.792   42.136   30.250   0.7008   28.775   0.7322 1.475649 1.013496 
1 1 1  -16   25    8 o   27.895   0.4938  782.229   27.544  767.445   38.844  797.179   39.063   27.628   0.7030   28.161   0.6936 -0.5321293 0.9875366 
1 1 1  -16   25    9 o   15.788   0.4734  250.742   14.930  261.882   20.986  239.324   21.245   16.145   0.6499   15.430   0.6884 0.7153645 0.9467302 
1 1 1  -16   25   10 o   5.5593   0.8166   32.450   8.7856   28.767   12.233   36.372   12.626   5.2209   1.1971   5.8978   1.1112 -0.6769462 1.633291 
1 1 1  -16   25   11 f   13.779   0.4901  190.983   13.495  200.449   19.104  181.555   19.066   14.122   0.6764   13.437   0.7095 0.6854248 0.9802246 
1 1 1  -16   25   12 o   23.691   0.4769  564.572   22.576  589.727   31.812  539.049   32.044   24.226   0.6566   23.155   0.6919 1.070461 0.9538612 
1 1 1  -16   25   13 o   20.125   0.4650  406.258   18.692  379.673   25.881  435.248   27.026   19.436   0.6658   20.813   0.6493 -1.376497 0.9299483 
1 1 1  -16   25   14 o   38.121   0.5520  1462.30   42.061  1429.87   58.384  1497.28   60.648   37.684   0.7747   38.558   0.7865 -0.8739853 1.103901 
1 1 1  -16   25   15 o   9.9630   0.5393  100.323   10.674  103.792   14.443   96.148   15.845   10.158   0.7109   9.7681   0.8111 0.3898668 1.078519 
1 1 1  -16   25   16 o   14.118   0.4686  200.306   13.171  199.694   17.790  201.048   19.594   14.098   0.6309   14.139   0.6929 -0.4079437E-01 0.9371290 
1 1 1  -16   25   17 o   6.0118   0.7327   36.254   8.5214   32.341   10.946   42.275   13.577   5.5663   1.0208   6.4574   1.0513 -0.8911281 1.465370 
1 1 1  -16   25   18 o   4.7971   0.8331   22.416   8.1704   12.728   10.515   37.178   12.980   3.6411   1.2230   5.9532   1.1315 -2.312079 1.666134 
1 1 1  -16   25   19 o   11.371   0.5228  132.976   11.621  148.561   15.519  113.080   17.535   12.156   0.6383   10.586   0.8282 1.569905 1.045667 
1 1 1  -16   25   20 o   8.7723   0.5858   77.093   10.199   73.223   13.481   82.273   15.596   8.5204   0.7911   9.0241   0.8641 -0.5037317 1.171546 
1 1 1  -16   25   21 o   16.317   0.4696  267.099   15.292  255.039   20.804  281.274   22.554   15.919   0.6534   16.714   0.6747 -0.7952442 0.9392517 
1 1 1  -16   25   22 o   13.851   0.4831  193.160   13.363  191.819   18.390  194.661   19.451   13.802   0.6662   13.899   0.6997 -0.9696484E-01 0.9661403 
1 1 1  -16   25   23 o   7.8665   0.7692   56.191   11.327   44.558   13.431   84.842   21.078   6.6202   1.0144   9.1127   1.1565 -2.492519 1.538321 
1 1 1  -16   25   24 o   37.506   0.6768  1417.05   47.724  1394.26   58.105  1464.30   83.666   37.144   0.7822   37.869   1.1047 -0.7247581 1.353550 
1 1 1  -16   25   25 o   25.806   0.6045  673.722   29.098  671.653   35.276  678.127   51.469   25.805   0.6835   25.806   0.9972 -0.1316071E-03 1.208998 
1 1 1  -16   25   26 o   18.745   0.6768  357.448   25.325  349.857   34.621  366.185   37.142   18.540   0.9337   18.951   0.9800 -0.4108315 1.353577 
1 1 1  -16   25   27 o   11.702   0.7787  137.833   17.926  107.581   23.695  178.319   27.412   10.214   1.1599   13.190   1.0391 -2.975457 1.557306 
1 1 1  -16   25   28 o   5.3338   0.9943   32.390   11.145   19.236   17.788   40.892   14.300   4.4789   1.5867   6.1888   1.1986 -1.709898 1.988543 
1 1 1  -16   25   29 o   9.8545   1.1460  100.538   22.588   0.0000   0.0000  100.538   22.588  ?   ?    9.8545   1.1460      ?      ? 
1 1 1  -16   25   30 o   8.8066   0.9687   81.391   16.422  103.771   24.961   64.312   21.805   9.9517   1.2541   7.6615   1.4766 2.290287 1.937310 
1 1 1  -16   25   31 o   5.4610   1.2206   32.901   14.982   36.161   20.956   29.492   21.428   5.6869   1.7064   5.2351   1.7458 0.4518266 2.441263 
1 1 1  -16   25   32 o   6.9251   1.1472   54.284   15.727   43.928   22.065   64.978   22.422   6.2043   1.7189   7.6460   1.5198 -1.441716 2.294445 
1 1 1  -16   25   33 o   3.2466   0.9424   5.0300   9.7526   3.9949   13.102   6.3163   14.605   3.1114   1.2884   3.3818   1.3758 -0.2703357 1.884896 
1 1 1  -16   25   34 o   20.961   0.4989  449.097   20.907  431.676   29.442  466.816   29.693   20.544   0.7166   21.378   0.6945 -0.8343105 0.9978617 
1 1 1  -16   25   35 o   17.849   0.6867  352.223   22.398  387.631   27.637  284.455   38.234   19.426   0.7114   16.272   1.1748 3.153378 1.373404 
1 1 1  -16   25   36 f   4.4660   1.0421   22.348   10.808   21.654   15.315   23.036   15.256   4.4120   1.4760   4.5200   1.4715 -0.1080170 2.084134 
1 1 1  -16   25   37 o   10.864   0.7387  125.653   15.320  128.368   25.833  124.180   19.027   10.847   1.1907   10.880   0.8744 -0.3260803E-01 1.477309 
1 1 1  -16   25   38 o   3.8112   1.0548   11.217   11.526   22.358   18.990   4.7192   14.503   4.4471   1.6309   3.1752   1.3380 1.271878 2.109532 
1 1 1  -16   25   39 o   2.2925   0.7817 -19.8900   10.842 -33.8322   17.676 -11.4793   13.729   2.2093   1.0919   2.3756   1.1188 -0.1663387 1.563346 
1 1 1  -16   25   40 o   6.2727   1.2941   44.442   14.606   75.582   32.724   36.696   16.321   7.1074   2.1323   5.4381   1.4669 1.669276 2.588187 
1 1 1  -16   26    1 o   4.6380   1.3937   22.216   13.971   22.216   13.971   0.0000   0.0000   4.6380   1.3937  ?   ?       ?      ? 
1 1 1  -16   26    2 o   26.025   0.6461  682.444   31.243  680.447   37.742  686.791   55.690   26.009   0.7256   26.041   1.0693 -0.3195000E-01 1.292206 
1 1 1  -16   26    3 o   21.930   0.6402  495.535   25.685  511.862   30.946  459.383   46.049   22.565   0.6857   21.295   1.0812 1.270514 1.280331 
1 1 1  -16   26    4 o   32.593   0.6762  1068.51   40.967  1060.64   49.451  1085.74   73.144   32.462   0.7617   32.723   1.1176 -0.2605743 1.352493 
1 1 1  -16   26    5 o   7.3085   0.9015   57.690   11.586   61.202   13.910   49.735   20.937   7.7885   0.8930   6.8286   1.5663 0.9598837 1.803011 
1 1 1  -16   26    6 o   34.726   0.6844  1208.79   44.127  1192.45   53.142  1245.08   79.191   34.417   0.7720   35.035   1.1302 -0.6181870 1.368700 
1 1 1  -16   26    7 o   21.960   0.6215  490.633   25.019  497.118   30.024  475.895   45.259   22.239   0.6750   21.682   1.0437 0.5570107 1.242981 
1 1 1  -16   26    8 o   24.867   0.6272  627.086   28.545  631.938   34.168  615.871   51.943   25.072   0.6814   24.662   1.0531 0.4106216 1.254320 
1 1 1  -16   26    9 o   22.113   0.6106  484.465   24.542  472.724   29.001  514.081   46.061   21.687   0.6686   22.539   1.0218 -0.8521690 1.221140 
1 1 1  -16   26   10 o   14.566   0.6060  199.437   16.091  180.983   18.810  249.799   31.074   13.415   0.7011   15.717   0.9886 -2.301583 1.211928 
1 1 1  -16   26   11 o   14.957   0.4866  224.334   14.536  210.002   20.003  240.373   21.161   14.451   0.6921   15.462   0.6843 -1.010677 0.9732718 
1 1 1  -16   26   12 o   13.868   0.4973  193.125   13.755  189.347   18.694  197.584   20.311   13.723   0.6811   14.013   0.7247 -0.2902641 0.9945591 
1 1 1  -16   26   13 o   10.125   0.5381  103.268   10.888   98.248   15.363  108.334   15.433   9.8758   0.7778   10.374   0.7438 -0.4977789 1.076239 
1 1 1  -16   26   14 o   7.7098   0.6155   59.701   9.4659   55.527   12.839   64.672   14.012   7.4166   0.8655   8.0031   0.8754 -0.5865583 1.231042 
1 1 1  -16   26   15 o   23.371   0.4667  549.148   21.775  546.229   29.848  552.467   31.836   23.309   0.6403   23.434   0.6793 -0.1248589 0.9334640 
1 1 1  -16   26   16 o   9.9284   0.5304   98.708   10.406   95.600   13.601  103.095   16.158   9.7461   0.6978   10.111   0.7990 -0.3647327 1.060837 
1 1 1  -16   26   17 o   10.681   0.5060  113.674   10.740  104.632   14.241  125.602   16.355   10.195   0.6984   11.167   0.7323 -0.9714298 1.011941 
1 1 1  -16   26   18 o   8.0048   0.6088   63.096   9.5909   49.914   12.563   81.511   14.849   7.0250   0.8942   8.9846   0.8263 -1.959616 1.217547 
1 1 1  -16   26   19 o   18.805   0.4637  353.859   17.389  325.877   23.557  387.361   25.776   17.993   0.6546   19.617   0.6570 -1.623655 0.9274307 
1 1 1  -16   26   20 o   14.623   0.4851  217.302   14.041  232.778   19.004  198.699   20.835   15.211   0.6247   14.035   0.7422 1.175051 0.9701334 
1 1 1  -16   26   21 o   16.020   0.4755  258.405   15.194  256.704   20.717  260.385   22.352   15.967   0.6487   16.073   0.6953 -0.1059217 0.9509664 
1 1 1  -16   26   22 o   7.0569   0.7928   58.448   9.7988   80.921   12.957   28.420   14.977   8.9551   0.7234   5.1586   1.4109 3.796521 1.585594 
1 1 1  -16   26   23 o   26.312   0.4861  698.243   25.569  695.635   35.564  701.034   36.789   26.265   0.6770   26.360   0.6978 -0.9487534E-01 0.9722673 
1 1 1  -16   26   24 o   15.982   0.5774  247.813   17.465  226.976   21.121  292.870   31.057   14.991   0.7044   16.972   0.9150 -1.980418 1.154724 
1 1 1  -16   26   25 o   30.493   0.6226  935.353   35.739  914.700   43.511  978.185   62.659   30.066   0.7236   30.919   1.0133 -0.8524647 1.245107 
1 1 1  -16   26   26 o   14.023   0.7156  200.317   19.961  190.105   26.637  213.398   30.148   13.630   0.9771   14.417   1.0456 -0.7870626 1.431103 
1 1 1  -16   26   27 o   3.4995   1.0088  -6.6098   12.135 -22.4086   15.198   21.172   20.154   2.2973   1.1077   4.7017   1.6864 -2.404385 2.017680 
1 1 1  -16   26   28 o   3.9806   1.0820   4.0969   12.945  -9.8528   16.306   27.872   21.288   2.8089   1.2866   5.1523   1.7401 -2.343423 2.164070 
1 1 1  -16   26   29 o   4.7524   1.0331   24.516   10.581   25.949   13.143   21.876   17.839   4.8775   1.3166   4.6273   1.5924 0.2501760 2.066232 
1 1 1  -16   26   30 o   21.535   0.6929  478.746   29.822  502.131   42.391  455.833   41.962   22.069   0.9604   21.001   0.9990 1.067888 1.385826 
1 1 1  -16   26   31 o   2.9259   0.9618 -14.5068   13.538 -17.3035   18.377 -11.1874   20.021   2.7531   1.2959   3.0986   1.4217 -0.3455184 1.923684 
1 1 1  -16   26   32 o   6.7678   1.0107   50.963   12.847   51.495   21.298   50.659   16.107   6.7108   1.6079   6.8248   1.2251 -0.1140113 2.021409 
1 1 1  -16   26   33 o   13.857   0.5353  197.048   14.817  194.738   20.392  199.631   21.565   13.779   0.7400   13.935   0.7738 -0.1557531 1.070631 
1 1 1  -16   26   34 o   6.3477   1.0590   48.265   12.693   51.817   15.095   39.697   23.449   6.9738   1.0823   5.7215   1.8206 1.252332 2.118024 
1 1 1  -16   26   35 o   4.5108   0.9624   20.903   10.441   6.8687   14.227   37.282   15.370   3.3232   1.3556   5.6985   1.3663 -2.375329 1.924702 
1 1 1  -16   26   36 o   13.205   0.5597  181.406   14.772  186.777   21.377  176.498   20.435   13.387   0.7984   13.023   0.7846 0.3645344 1.119397 
1 1 1  -16   26   37 o   13.122   0.6153  178.398   15.978  210.091   24.850  156.061   20.862   14.086   0.8821   12.159   0.8579 1.927328 1.230503 
1 1 1  -16   26   38 f   5.0919   1.0162   33.521   11.877   15.310   19.308   44.608   15.065   3.9865   1.5960   6.1974   1.2584 -2.210910 2.032424 
1 1 1  -16   27    1 o   5.5013   1.0277   31.841   11.207   31.263   14.119   32.824   18.426   5.4302   1.3142   5.5725   1.5805 -0.1422930 2.055497 
1 1 1  -16   27    2 o   21.300   0.4978  457.196   21.167  431.135   30.226  482.273   29.650   20.699   0.7301   21.902   0.6769 -1.202785 0.9956304 
1 1 1  -16   27    3 o   37.527   0.5685  1420.42   42.620  1355.02   60.601  1484.42   59.953   36.663   0.8264   38.391   0.7808 -1.727192 1.136971 
1 1 1  -16   27    4 o   17.957   0.4906  324.178   17.617  329.795   25.222  318.827   24.618   18.109   0.6964   17.806   0.6913 0.3029194 0.9812678 
1 1 1  -16   27    5 o   24.259   0.4976  591.970   24.135  569.821   33.977  614.527   34.289   23.799   0.7138   24.719   0.6936 -0.9201221 0.9952836 
1 1 1  -16   27    6 o   5.0577   1.0097   28.250   11.011   35.262   13.676   15.331   18.563   5.7819   1.2210   4.3336   1.6084 1.448328 2.019340 
1 1 1  -16   27    7 o   15.721   0.6219  250.007   18.141  250.932   21.927  247.999   32.297   15.795   0.6941   15.648   1.0320 0.1472197 1.243715 
1 1 1  -16   27    8 o   15.598   0.6511  258.776   18.179  278.094   21.856  215.407   32.748   16.632   0.6570   14.564   1.1243 2.067776 1.302174 
1 1 1  -16   27    9 o   9.7127   0.7377   99.158   12.943  104.551   15.559   87.042   23.322   10.188   0.7636   9.2377   1.2623 0.9501076 1.475300 
1 1 1  -16   27   10 o   8.0767   0.9169   71.520   12.085   75.208   13.977   60.599   24.054   8.6359   0.8092   7.5176   1.6455 1.118288 1.833726 
1 1 1  -16   27   11 o   5.0399   1.0655   24.383   10.404   22.052   12.003   31.427   20.866   4.5781   1.2676   5.5016   1.7130 -0.9234242 2.130967 
1 1 1  -16   27   12 o   25.077   0.6429  647.216   28.806  662.166   34.069  609.728   53.950   25.658   0.6639   24.496   1.1012 1.161266 1.285849 
1 1 1  -16   27   13 o   7.4517   0.9002   60.069   11.375   62.798   13.337   52.785   21.788   7.8870   0.8455   7.0163   1.5895 0.8707561 1.800387 
1 1 1  -16   27   14 o   13.115   0.5105  174.708   13.264  188.207   18.042  158.833   19.567   13.678   0.6595   12.551   0.7795 1.127362 1.021066 
1 1 1  -16   27   15 o   33.440   0.5245  1128.39   34.996  1148.66   48.128  1105.65   50.978   33.769   0.7126   33.111   0.7698 0.6583405 1.049012 
1 1 1  -16   27   16 o   22.971   0.4735  528.721   21.672  503.438   29.183  559.810   32.361   22.365   0.6524   23.576   0.6863 -1.210897 0.9469249 
1 1 1  -16   27   17 o   14.312   0.4885  206.533   13.769  207.378   17.997  205.339   21.382   14.357   0.6268   14.267   0.7493 0.8941460E-01 0.9769087 
1 1 1  -16   27   18 o   17.743   0.4712  314.543   16.619  295.809   22.083  339.014   25.238   17.142   0.6441   18.343   0.6880 -1.200739 0.9424166 
1 1 1  -16   27   19 o   8.1194   0.6182   66.638   9.9104   65.963   12.988   67.579   15.332   8.0782   0.8039   8.1606   0.9394 -0.8244896E-01 1.236435 
1 1 1  -16   27   20 o   6.0957   0.8052   41.051   9.2299   50.438   12.141   28.194   14.208   7.0561   0.8603   5.1353   1.3614 1.920888 1.610389 
1 1 1  -16   27   21 o   11.236   0.5372  126.805   12.033  117.683   16.239  137.911   17.917   10.792   0.7524   11.680   0.7670 -0.8883553 1.074437 
1 1 1  -16   27   22 o   6.9482   0.7373   49.224   9.8667   38.904   13.178   62.390   14.885   6.0691   1.1271   7.8273   0.9508 -1.758193 1.474629 
1 1 1  -16   27   23 o   17.548   0.4793  311.032   16.807  308.375   23.259  313.934   24.312   17.473   0.6656   17.624   0.6898 -0.1503220 0.9585110 
1 1 1  -16   27   24 o   6.8299   0.7032   47.851   9.5533   54.091   13.629   41.823   13.395   7.2776   0.9364   6.3822   1.0494 0.8953342 1.406416 
1 1 1  -16   27   25 o   22.492   0.6804  517.111   30.575  500.851   42.093  535.272   44.485   22.124   0.9513   22.859   0.9730 -0.7356071 1.360786 
1 1 1  -16   27   26 o   8.9985   0.8694   84.078   15.420   82.531   20.101   86.291   24.039   8.9278   1.1258   9.0691   1.3253 -0.1413660 1.738899 
1 1 1  -16   27   27 o   6.5465   1.0860   44.649   13.996   30.619   17.842   67.094   22.568   5.2777   1.5725   7.8154   1.4983 -2.537693 2.172032 
1 1 1  -16   27   28 o   11.775   1.0191  143.357   24.000  143.357   24.000   0.0000   0.0000   11.775   1.0191  ?   ?       ?      ? 
1 1 1  -16   27   29 o   9.9764   0.7951  101.755   15.865  101.755   15.865   0.0000   0.0000   9.9764   0.7951  ?   ?       ?      ? 
1 1 1  -16   27   30 o   5.5788   1.1503   34.370   13.771   44.752   20.658   26.067   18.474   6.2582   1.6331   4.8994   1.6204 1.358801 2.300613 
1 1 1  -16   27   31 o   15.244   0.7165  242.563   21.823  245.435   31.673  239.967   30.110   15.317   1.0339   15.172   0.9923 0.1451674 1.433067 
1 1 1  -16   27   32 o   13.635   0.6536  196.134   16.966  186.434   28.283  201.586   21.205   13.275   1.0653   13.994   0.7576 -0.7196436 1.307222 
1 1 1  -16   27   33 o   15.255   0.6238  241.336   18.250  249.294   30.623  236.952   22.727   15.359   0.9969   15.152   0.7500 0.2072067 1.247534 
1 1 1  -16   27   34 o   9.4568   0.6644   94.135   12.542  102.505   18.041   86.307   17.447   9.8765   0.9133   9.0370   0.9653 0.8394785 1.328895 
1 1 1  -16   27   35 o   10.336   0.6567  112.611   13.511  128.878   19.851   98.571   18.442   11.047   0.8985   9.6261   0.9579 1.420662 1.313350 
1 1 1  -16   27   36 o   11.626   0.6262  141.463   14.422  156.899   22.333  130.422   18.888   12.136   0.9201   11.115   0.8496 1.021070 1.252360 
1 1 1  -16   27   37 o   6.2124   1.0484   45.795   12.530   55.098   20.623   40.352   15.775   6.6332   1.5775   5.7916   1.3812 0.8415642 2.096782 
1 1 1  -16   28    1 o   16.164   0.5081  263.753   16.372  252.463   23.821  273.860   22.539   15.830   0.7524   16.498   0.6831 -0.6679935 1.016237 
1 1 1  -16   28    2 f   8.5142   0.6467   73.291   11.010   73.062   15.402   73.530   15.744   8.5015   0.9059   8.5269   0.9232 -0.2542210E-01 1.293378 
1 1 1  -16   28    3 o   4.6265   0.8897   21.882   9.5940   36.723   13.202   5.2703   13.967   5.9097   1.1583   3.3433   1.3507 2.566399 1.779376 
1 1 1  -16   28    4 o   15.395   0.5201  237.996   15.975  215.916   21.992  262.662   23.245   14.639   0.7511   16.151   0.7196 -1.512071 1.040187 
1 1 1  -16   28    5 o   20.137   0.4882  408.337   19.649  418.145   27.522  398.141   28.061   20.387   0.6750   19.888   0.7055 0.4991627 0.9763821 
1 1 1  -16   28    6 o   8.6470   0.6463   75.601   11.133   66.943   15.520   84.776   15.978   8.1328   0.9542   9.1612   0.8720 -1.028433 1.292635 
1 1 1  -16   28    7 o   11.716   0.5482  138.399   12.831  146.765   18.243  130.211   18.049   12.069   0.7558   11.363   0.7942 0.7054710 1.096335 
1 1 1  -16   28    8 o   6.1560   0.8097   39.949   9.5816   26.172   13.361   54.535   13.748   4.9703   1.3214   7.3417   0.9363 -2.371381 1.619451 
1 1 1  -16   28    9 o   7.7473   0.6514   60.626   10.075   59.266   13.788   62.185   14.758   7.6562   0.9005   7.8385   0.9414 -0.1822619 1.302716 
1 1 1  -16   28   10 o   18.584   0.4712  347.596   17.495  349.064   24.213  345.993   25.305   18.628   0.6499   18.541   0.6824 0.8772087E-01 0.9423876 
1 1 1  -16   28   11 o   22.881   0.4737  525.868   21.648  507.059   29.675  547.266   31.652   22.447   0.6610   23.316   0.6788 -0.8689632 0.9474530 
1 1 1  -16   28   12 o   6.2439   0.9815   38.797   10.708   35.867   12.357   47.630   21.456   5.8453   1.0973   6.6425   1.6277 -0.7972107 1.963061 
1 1 1  -16   28   13 o   18.563   0.6035  340.533   20.283  330.233   23.874  367.255   38.455   18.111   0.6591   19.014   1.0112 -0.9023800 1.207062 
1 1 1  -16   28   14 o   15.628   0.6185  242.647   17.361  237.055   20.362  257.536   33.225   15.344   0.6635   15.912   1.0440 -0.5686512 1.237036 
1 1 1  -16   28   15 o   12.814   0.6164  166.314   14.115  166.448   16.598  165.966   26.826   12.858   0.6454   12.770   1.0504 0.8845425E-01 1.232817 
1 1 1  -16   28   16 o   11.825   0.6153  132.675   13.118  122.163   15.252  162.546   25.711   11.009   0.6927   12.641   1.0170 -1.631905 1.230507 
1 1 1  -16   28   17 o   5.6265   0.9444   26.461   9.3342   19.013   10.579   52.631   19.831   4.2481   1.1950   7.0049   1.4627 -2.756762 1.888805 
1 1 1  -16   28   18 o   8.7326   0.7661   78.498   11.587   79.145   13.426   76.610   22.938   8.8502   0.7585   8.6150   1.3313 0.2352190 1.532227 
1 1 1  -16   28   19 o   8.6204   0.7630   76.274   11.644   76.632   13.639   75.314   22.359   8.7025   0.7836   8.5383   1.3093 0.1642284 1.525911 
1 1 1  -16   28   20 o   16.284   0.6029  267.962   17.833  266.178   21.160  272.336   33.130   16.242   0.6514   16.325   1.0147 -0.8316422E-01 1.205784 
1 1 1  -16   28   21 o   19.834   0.4873  396.911   19.244  389.566   25.910  405.949   28.740   19.639   0.6597   20.029   0.7175 -0.3904171 0.9746288 
1 1 1  -16   28   22 o   5.8887   0.8759   35.912   9.9285   27.510   12.901   48.120   15.550   5.0493   1.2767   6.7281   1.1996 -1.678754 1.751837 
1 1 1  -16   28   23 o   20.164   0.4858  410.725   19.550  400.004   26.652  423.213   28.764   19.885   0.6701   20.442   0.7036 -0.5567856 0.9716426 
1 1 1  -16   28   24 o   11.873   0.5631  145.365   13.142  156.569   17.508  130.902   19.892   12.427   0.7044   11.320   0.8786 1.107071 1.126139 
1 1 1  -16   28   25 o   12.891   0.6284  170.151   15.738  170.493   25.461  169.939   20.020   12.865   0.9896   12.917   0.7749 -0.5239868E-01 1.256886 
1 1 1  -16   28   26 o   4.7436   1.1191   23.911   12.773   29.700   16.268   14.606   20.626   5.1924   1.4892   4.2949   1.6709 0.8974781 2.238220 
1 1 1  -16   28   27 o   13.811   0.7316  198.223   20.112  202.809   27.358  192.828   29.668   14.012   0.9763   13.609   1.0900 0.4026289 1.463286 
1 1 1  -16   28   28 o   5.0855   1.3026   28.517   13.308   28.517   13.308   0.0000   0.0000   5.0855   1.3026  ?   ?       ?      ? 
1 1 1  -16   28   29 o   9.7920   0.8280   98.610   16.216   98.610   16.216   0.0000   0.0000   9.7920   0.8280  ?   ?       ?      ? 
1 1 1  -16   28   30 o   12.251   0.7939  154.537   19.451  154.537   19.451   0.0000   0.0000   12.251   0.7939  ?   ?       ?      ? 
1 1 1  -16   28   31 o   15.098   0.6161  228.042   17.602  267.384   31.230  209.725   21.310   15.934   0.9800   14.263   0.7470 1.670476 1.232256 
1 1 1  -16   28   32 o   14.779   0.6592  237.332   17.841  207.769   31.170  251.736   21.757   13.912   1.1202   15.646   0.6953 -1.734149 1.318463 
1 1 1  -16   28   33 o   7.6714   0.9583   67.262   13.253   64.095   23.258   68.785   16.127   7.3032   1.6333   8.0395   1.0030 -0.7363095 1.916644 
1 1 1  -16   28   34 o   12.702   0.6604  166.615   16.252  192.152   27.209  152.450   20.265   13.365   1.0179   12.039   0.8416 1.325500 1.320810 
1 1 1  -16   28   35 o   3.0674   0.9373   2.3652   10.435   3.2174   15.887   1.7186   13.839   3.1871   1.3733   2.9478   1.2759 0.2392654 1.874510 
1 1 1  -16   28   36 o   8.8400   0.7227   85.434   12.723   86.707   18.920   84.382   17.190   8.8657   1.0670   8.8142   0.9751 0.5147934E-01 1.445476 
1 1 1  -16   29    1 o   6.3451   0.8621   45.107   10.470   23.566   15.425   63.512   14.258   4.7696   1.4707   7.9207   0.9000 -3.151083 1.724280 
1 1 1  -16   29    2 o   21.325   0.4936  458.715   21.009  447.353   30.452  469.035   29.023   21.067   0.7227   21.583   0.6723 -0.5159321 0.9871033 
1 1 1  -16   29    3 o   33.607   0.5484  1140.78   36.825  1096.52   52.455  1183.79   51.711   32.956   0.7958   34.258   0.7547 -1.302872 1.096800 
1 1 1  -16   29    4 o   14.737   0.5349  217.964   15.712  194.727   21.452  244.850   23.075   13.892   0.7721   15.583   0.7404 -1.691236 1.069770 
1 1 1  -16   29    5 o   10.045   0.6115  100.684   12.198   90.400   16.129  114.425   18.644   9.4553   0.8529   10.635   0.8766 -1.179235 1.223048 
1 1 1  -16   29    6 o   12.311   0.5486  153.085   13.496  156.939   18.876  149.053   19.304   12.473   0.7567   12.150   0.7944 0.3228645 1.097131 
1 1 1  -16   29    7 o   6.6417   0.7590   45.893   9.7313   53.619   13.752   38.144   13.772   7.2722   0.9455   6.0111   1.1877 1.261071 1.518082 
1 1 1  -16   29    8 o   19.097   0.4822  367.337   18.417  364.404   25.953  370.314   26.139   19.020   0.6823   19.174   0.6816 -0.1537418 0.9644088 
1 1 1  -16   29    9 o   8.5791   0.6073   74.287   10.396   72.151   14.144   76.797   15.332   8.4477   0.8371   8.7104   0.8801 -0.2627153 1.214632 
1 1 1  -16   29   10 o   20.983   0.4751  443.933   19.906  453.059   27.556  433.973   28.788   21.214   0.6495   20.753   0.6936 0.4613743 0.9502084 
1 1 1  -16   29   11 o   25.229   0.4850  641.031   24.449  633.543   33.800  649.250   35.409   25.078   0.6739   25.380   0.6976 -0.3023148 0.9699162 
1 1 1  -16   29   12 o   16.989   0.4801  291.052   16.280  294.052   22.376  287.676   23.731   17.087   0.6548   16.891   0.7025 0.1953468 0.9602948 
1 1 1  -16   29   13 o   21.952   0.4766  485.974   20.873  490.328   28.592  481.008   30.542   22.064   0.6479   21.840   0.6992 0.2236080 0.9532799 
1 1 1  -16   29   14 o   10.511   0.5642  109.331   11.677   86.019   15.408  140.784   17.897   9.2175   0.8358   11.805   0.7580 -2.587523 1.128358 
1 1 1  -16   29   15 o   10.402   0.5522  106.315   11.306   92.357   14.502  127.943   18.052   9.5597   0.7585   11.245   0.8027 -1.684928 1.104401 
1 1 1  -16   29   16 o   4.9466   0.8621   26.997   8.4292   30.679   10.728   21.058   13.626   5.3982   1.0313   4.4951   1.3817 0.9031367 1.724159 
1 1 1  -16   29   17 o   8.3299   0.6257   71.392   10.075   74.191   12.859   66.943   16.213   8.5629   0.7508   8.0970   1.0012 0.4658508 1.251449 
1 1 1  -16   29   18 o   16.673   0.5780  267.079   17.589  247.214   20.643  319.724   33.605   15.646   0.6597   17.701   0.9492 -2.054749 1.155963 
1 1 1  -16   29   19 o   30.260   0.6533  938.356   36.061  944.336   43.074  924.343   65.936   30.548   0.7050   29.971   1.1000 0.5774364 1.306538 
1 1 1  -16   29   20 o   22.072   0.6282  512.727   24.907  535.637   29.760  459.150   45.510   23.023   0.6463   21.122   1.0773 1.901594 1.256331 
1 1 1  -16   29   21 o   19.705   0.6220  407.650   22.051  424.198   26.342  368.902   40.310   20.485   0.6430   18.926   1.0649 1.558859 1.243990 
1 1 1  -16   29   22 o   7.2573   0.8570   52.932   11.196   48.816   13.282   63.033   20.809   6.8957   0.9631   7.6189   1.4178 -0.7231326 1.713952 
1 1 1  -16   29   23 o   4.1453   1.0051   14.227   9.5875   8.8412   11.489   26.577   17.398   3.3270   1.2590   4.9636   1.5670 -1.636602 2.010147 
1 1 1  -16   29   24 o   5.6068   1.0727   34.329   12.253   29.888   16.187   40.287   18.751   5.2073   1.4829   6.0063   1.5504 -0.7989974 2.145362 
1 1 1  -16   29   25 o   11.555   0.7350  138.692   16.917  140.910   23.044  136.100   24.913   11.676   0.9868   11.434   1.0894 0.2415895 1.469912 
1 1 1  -16   29   26 o   3.3854   0.9909  -2.4236   11.110   17.687   19.149 -12.6278   13.640   4.3715   1.6313   2.3993   1.1253 1.972163 1.981812 
1 1 1  -16   29   27 o   7.3209   1.6410   61.322   23.433   61.322   23.433   0.0000   0.0000   7.3209   1.6410  ?   ?       ?      ? 
1 1 1  -16   29   28 o   7.9940   1.0075   66.842   16.108   66.842   16.108   0.0000   0.0000   7.9940   1.0075  ?   ?       ?      ? 
1 1 1  -16   29   29 o   5.2524   1.3405   31.306   14.129   31.306   14.129   0.0000   0.0000   5.2524   1.3405  ?   ?       ?      ? 
1 1 1  -16   29   30 o   2.8664   1.2470  -0.0121   13.352  -0.0121   13.352   0.0000   0.0000   2.8664   1.2470  ?   ?       ?      ? 
1 1 1  -16   29   31 o   11.911   0.6130  149.833   14.432  169.594   20.011  128.417   20.832   12.786   0.7825   11.036   0.9438 1.750080 1.226060 
1 1 1  -16   29   32 o   5.7013   1.0957   37.847   12.588   46.830   20.345   32.274   16.024   6.1905   1.6233   5.2121   1.4723 0.9784417 2.191495 
1 1 1  -16   29   33 o   7.0263   0.9413   53.886   12.204   69.459   21.307   46.283   14.888   7.6728   1.4414   6.3798   1.2111 1.293028 1.882625 
1 1 1  -16   29   34 o   4.4746   0.9509   24.564   11.705  -7.8665   20.743   39.717   14.179   3.1047   1.4327   5.8444   1.2508 -2.739721 1.901839 
1 1 1  -16   29   35 o   4.7421   0.9837   28.757   11.937   3.3793   19.691   43.504   15.010   3.4082   1.4976   6.0760   1.2758 -2.667794 1.967396 
1 1 1  -16   30    1 o   34.338   0.5560  1192.31   38.133  1173.13   55.108  1209.93   52.821   34.063   0.8089   34.614   0.7630 -0.5510902 1.111991 
1 1 1  -16   30    2 o   17.751   0.5053  319.370   17.849  289.896   25.657  347.012   24.847   16.945   0.7571   18.558   0.6694 -1.613640 1.010614 
1 1 1  -16   30    3 o   31.228   0.5334  984.850   33.301  968.493   47.433  1000.75   46.764   30.968   0.7658   31.488   0.7426 -0.5207348 1.066733 
1 1 1  -16   30    4 o   43.493   0.6258  1917.24   54.420  1879.49   77.295  1954.34   76.633   43.060   0.8975   43.926   0.8723 -0.8654518 1.251573 
1 1 1  -16   30    5 o   12.687   0.5402  162.115   13.680  148.813   18.848  176.926   19.887   12.137   0.7765   13.238   0.7512 -1.101166 1.080370 
1 1 1  -16   30    6 o   16.306   0.4982  268.268   16.240  260.463   23.034  275.983   22.900   16.068   0.7168   16.545   0.6921 -0.4767113 0.9963418 
1 1 1  -16   30    7 o   11.889   0.5389  142.679   12.809  138.239   17.861  147.380   18.379   11.698   0.7634   12.079   0.7607 -0.3809738 1.077733 
1 1 1  -16   30    8 o   13.690   0.5063  188.974   13.857  184.893   19.257  193.358   19.956   13.537   0.7112   13.842   0.7209 -0.3047371 1.012676 
1 1 1  -16   30    9 o   13.792   0.5051  192.285   13.901  197.484   19.185  186.539   20.171   13.994   0.6855   13.591   0.7421 0.4030886 1.010222 
1 1 1  -16   30   10 o   17.775   0.4737  318.348   16.816  315.131   23.119  321.962   24.504   17.683   0.6537   17.867   0.6857 -0.1836929 0.9474145 
1 1 1  -16   30   11 o   3.6186   0.8803   10.976   7.8553   5.6923   10.228   18.574   12.266   2.9978   1.1737   4.2393   1.3123 -1.241574 1.760588 
1 1 1  -16   30   12 o   8.7295   0.6325   79.208   10.772   93.166   14.702   63.030   15.828   9.5974   0.7659   7.8616   1.0067 1.735767 1.264927 
1 1 1  -16   30   13 o   12.727   0.5068  162.822   12.861  147.021   17.527  181.256   18.932   12.059   0.7267   13.394   0.7067 -1.334567 1.013689 
1 1 1  -16   30   14 o   17.145   0.4838  294.846   16.525  271.758   22.232  323.351   24.703   16.402   0.6777   17.888   0.6905 -1.485910 0.9675213 
1 1 1  -16   30   15 o   16.876   0.4814  286.097   16.177  269.837   21.694  306.463   24.280   16.343   0.6637   17.408   0.6974 -1.064705 0.9627196 
1 1 1  -16   30   16 o   22.115   0.4753  492.503   20.945  473.451   28.236  515.812   31.232   21.648   0.6522   22.581   0.6916 -0.9333916 0.9505634 
1 1 1  -16   30   17 o   9.3264   0.5798   86.283   10.673   75.098   13.804  102.909   16.829   8.5965   0.8029   10.056   0.8368 -1.459726 1.159635 
1 1 1  -16   30   18 o   24.124   0.4895  587.929   23.567  570.251   32.116  608.552   34.689   23.738   0.6765   24.509   0.7077 -0.7705879 0.9789886 
1 1 1  -16   30   19 o   13.923   0.5116  195.878   14.133  190.729   18.733  202.682   21.533   13.722   0.6826   14.123   0.7623 -0.4011364 1.023261 
1 1 1  -16   30   20 o   13.399   0.5183  180.367   13.790  165.972   18.214  199.699   21.108   12.786   0.7123   14.012   0.7532 -1.226605 1.036677 
1 1 1  -16   30   21 o   19.392   0.4886  379.605   18.894  353.291   25.558  411.311   28.056   18.658   0.6849   20.126   0.6970 -1.468611 0.9771999 
1 1 1  -16   30   22 o   3.0072   0.8794   3.3469   8.4349   2.2888   10.794   5.0065   13.518   2.7861   1.1628   3.2283   1.3197 -0.4422345 1.758894 
1 1 1  -16   30   23 o   22.601   0.4992  520.813   22.511  540.634   31.174  499.219   32.540   23.067   0.6757   22.134   0.7351 0.9331188 0.9984461 
1 1 1  -16   30   24 o   16.094   0.6199  262.561   19.152  280.599   32.357  252.834   23.762   16.454   0.9832   15.733   0.7552 0.7216377 1.239772 
1 1 1  -16   30   25 o   14.693   0.7379  225.471   21.600  251.532   30.966  200.771   30.146   15.548   0.9958   13.838   1.0892 1.709990 1.475832 
1 1 1  -16   30   26 o   6.9137   1.0708   55.217   14.621   42.930   22.124   64.743   19.480   6.0510   1.7370   7.7763   1.2525 -1.725310 2.141538 
1 1 1  -16   30   27 f   7.9712   0.8398   73.135   12.092   87.601   15.708   52.094   18.944   9.1859   0.8550   6.7565   1.4456 2.429368 1.679516 
1 1 1  -16   30   28 o   3.2749   0.9345   7.0499   9.4425   7.3891   13.416   6.7169   13.292   3.3012   1.3273   3.2485   1.3158 0.5266690E-01 1.868981 
1 1 1  -16   30   29 f   16.042   0.7213  265.367   23.141  265.367   23.141   0.0000   0.0000   16.042   0.7213  ?   ?       ?      ? 
1 1 1  -16   30   30 o   5.3827   1.4255   33.997   15.589   33.997   15.589   0.0000   0.0000   5.3827   1.4255  ?   ?       ?      ? 
1 1 1  -16   30   31 o   5.6277   1.4348   37.754   16.198   37.754   16.198   0.0000   0.0000   5.6277   1.4348  ?   ?       ?      ? 
1 1 1  -16   30   32 o   12.818   0.6754  179.359   16.752  191.879   21.711  160.939   26.334   13.508   0.8036   12.128   1.0856 1.379862 1.350724 
1 1 1  -16   30   33 o   8.1068   0.9964   76.039   15.497  102.456   23.837   56.703   20.394   9.4684   1.2588   6.7452   1.5450 2.723169 1.992852 
1 1 1  -16   31    1 f   8.8387   0.6593   80.478   11.491   67.019   16.557   92.986   15.962   8.1015   1.0219   9.5760   0.8334 -1.474473 1.318632 
1 1 1  -16   31    2 o   7.4443   0.7148   56.649   10.622   58.679   14.755   54.465   15.305   7.5886   0.9722   7.3000   1.0483 0.2885947 1.429670 
1 1 1  -16   31    3 o   14.418   0.5256  210.356   15.132  196.098   21.345  224.764   21.457   13.922   0.7666   14.915   0.7193 -0.9932423 1.051224 
1 1 1  -16   31    4 o   6.8495   0.7614   47.742   10.400   43.603   14.129   52.636   15.363   6.5265   1.0824   7.1725   1.0710 -0.6459970 1.522703 
1 1 1  -16   31    5 o   14.595   0.5028  215.496   14.658  205.928   20.931  224.705   20.534   14.272   0.7333   14.918   0.6882 -0.6461601 1.005669 
1 1 1  -16   31    6 o   16.582   0.4861  277.744   16.117  273.270   22.927  282.116   22.662   16.448   0.6970   16.717   0.6778 -0.2686367 0.9722221 
1 1 1  -16   31    7 o   19.711   0.4815  392.362   18.980  388.846   26.758  395.922   26.926   19.622   0.6818   19.801   0.6799 -0.1782761 0.9629147 
1 1 1  -16   31    8 o   9.8032   0.5770   96.709   11.241   82.707   15.222  113.506   16.672   9.0242   0.8434   10.582   0.7877 -1.557953 1.154071 
1 1 1  -16   31    9 o   13.784   0.5017  191.979   13.790  189.977   18.761  194.331   20.338   13.711   0.6842   13.856   0.7339 -0.1453590 1.003331 
1 1 1  -16   31   10 o   15.046   0.4853  229.580   14.540  238.428   19.905  219.459   21.290   15.366   0.6477   14.725   0.7229 0.6413956 0.9706005 
1 1 1  -16   31   11 o   6.7540   0.6920   46.733   9.2378   47.188   12.207   46.125   14.131   6.8045   0.8970   6.7035   1.0540 0.1010146 1.384043 
1 1 1  -16   31   12 o   2.7429   0.8047   1.6694   7.1816  -0.8778   9.3125   5.4072   11.281   2.4181   1.0466   3.0677   1.2227 -0.6495674 1.609485 
1 1 1  -16   31   13 o   30.478   0.5169  942.274   31.462  961.639   43.630  921.296   45.411   30.817   0.7079   30.139   0.7534 0.6781788 1.033766 
1 1 1  -16   31   14 o   4.0790   0.8031   18.244   7.7996   28.070   9.9577   2.6456   12.546   5.1491   1.0030   3.0090   1.2546 2.140045 1.606232 
1 1 1  -16   31   15 o   13.305   0.5117  180.256   13.465  184.994   17.906  174.089   20.428   13.522   0.6621   13.088   0.7804 0.4341202 1.023421 
1 1 1  -16   31   16 o   4.0756   0.9018   17.318   7.9231   17.775   9.7318   16.420   13.645   4.0809   1.1455   4.0703   1.3930 0.1062441E-01 1.803511 
1 1 1  -16   31   17 o   14.217   0.4931  203.656   13.937  192.812   18.531  217.777   21.146   13.792   0.6718   14.642   0.7221 -0.8503790 0.9862737 
1 1 1  -16   31   18 o   12.984   0.5381  173.590   13.808  195.846   19.066  149.038   20.025   13.891   0.6862   12.078   0.8290 1.813879 1.076177 
1 1 1  -16   31   19 o   5.2054   0.9116   30.370   9.6010   21.962   14.424   37.060   12.865   4.5347   1.4262   5.8761   1.1358 -1.341441 1.823212 
1 1 1  -16   31   20 o   12.689   0.5500  165.013   13.898  176.979   19.307  152.146   20.021   13.183   0.7323   12.195   0.8209 0.9879694 1.100033 
1 1 1  -16   31   21 o   12.604   0.5442  161.633   13.689  152.546   18.626  172.304   20.185   12.223   0.7620   12.985   0.7773 -0.7620430 1.088441 
1 1 1  -16   31   22 o   14.432   0.5204  212.997   14.987  219.061   20.709  206.328   21.717   14.659   0.7064   14.204   0.7645 0.4555178 1.040845 
1 1 1  -16   31   23 o   4.0830   1.0642   14.443   11.153   21.785   18.547   10.284   13.959   4.5860   1.6207   3.5799   1.3796 1.006002 2.128355 
1 1 1  -16   31   24 o   8.9428   0.8137   86.113   13.707   80.572   23.182   89.092   16.997   8.6246   1.3439   9.2610   0.9177 -0.6363792 1.627349 
1 1 1  -16   31   25 o   5.8773   1.0229   40.576   11.711   35.391   19.576   43.465   14.614   5.4861   1.6500   6.2684   1.2095 -0.7822428 2.045812 
1 1 1  -16   31   26 o   15.306   0.7253  248.110   22.189  260.635   31.861  236.315   30.920   15.689   1.0154   14.922   1.0360 0.7669439 1.450660 
1 1 1  -16   31   27 o   11.579   0.7352  154.873   15.146  179.552   18.776  108.903   25.626   13.202   0.7111   9.9556   1.2870 3.246535 1.470400 
1 1 1  -16   31   28 o   6.4087   0.9390   48.289   11.760   59.937   15.861   34.066   17.527   7.4744   1.0610   5.3430   1.5496 2.131397 1.878061 
1 1 1  -16   31   29 o   8.0051   0.7280   68.943   11.623   70.073   17.129   67.979   15.824   8.0461   1.0644   7.9641   0.9935 0.8198690E-01 1.456017 
1 1 1  -16   31   30 o   12.235   0.8279  163.700   17.695  161.717   20.590  169.303   34.604   12.388   0.8311   12.082   1.4321 0.3060808 1.655788 
1 1 1  -16   31   31 o   3.4400   1.0994 -20.0364   12.711 -31.5490   14.056   31.612   29.772   1.8937   0.9424   4.9864   1.9867 -3.092793 2.198853 
1 1 1  -16   32    1 o   4.9423   0.9768   25.672   10.037   20.625   13.285   32.384   15.321   4.4272   1.3649   5.4573   1.3976 -1.030079 1.953542 
1 1 1  -16   32    2 o   19.295   0.5058  377.745   19.473  350.907   27.667  404.089   27.412   18.605   0.7435   19.985   0.6858 -1.380384 1.011512 
1 1 1  -16   32    3 o   5.7911   0.8883   35.838   10.017   28.985   13.700   43.708   14.682   5.1757   1.3195   6.4065   1.1897 -1.230759 1.776658 
1 1 1  -16   32    4 o   10.124   0.5686  104.462   11.472   95.416   16.345  113.245   16.106   9.6825   0.8441   10.565   0.7622 -0.8829441 1.137276 
1 1 1  -16   32    5 o   22.365   0.4940  506.489   22.085  501.138   31.683  511.546   30.801   22.245   0.7121   22.486   0.6849 -0.2404079 0.9880300 
1 1 1  -16   32    6 o   13.711   0.5080  190.385   13.925  197.223   19.862  183.774   19.529   13.955   0.7117   13.467   0.7251 0.4874306 1.015960 
1 1 1  -16   32    7 o   2.7700   0.8111  -1.0268   8.0936   9.0550   11.242 -11.8759   11.662   3.3391   1.2492   2.2009   1.0349 1.138195 1.622175 
1 1 1  -16   32    8 o   3.1554   0.8280   3.5757   7.9392  -7.5446   10.740   16.976   11.789   2.2555   1.0372   4.0552   1.2910 -1.799659 1.656023 
1 1 1  -16   32    9 o   16.150   0.4812  263.623   15.513  258.462   21.193  269.579   22.769   15.985   0.6629   16.315   0.6978 -0.3301029 0.9624754 
1 1 1  -16   32   10 o   24.384   0.4848  600.711   23.615  570.367   32.498  634.655   34.372   23.733   0.6847   25.034   0.6865 -1.300955 0.9695724 
1 1 1  -16   32   11 o   11.251   0.5401  131.711   11.831  147.622   15.714  110.892   17.975   12.079   0.6505   10.423   0.8623 1.655880 1.080109 
1 1 1  -16   32   12 o   10.259   0.5368  105.793   10.944   96.321   14.514  118.274   16.662   9.7356   0.7454   10.782   0.7727 -1.046128 1.073635 
1 1 1  -16   32   13 o   9.4285   0.5587   89.326   10.462   78.628   13.882  103.392   15.917   8.7842   0.7902   10.073   0.7901 -1.288749 1.117417 
1 1 1  -16   32   14 o   5.8294   0.8540   36.324   9.6226   44.214   14.289   29.775   13.017   6.4300   1.1535   5.2288   1.2597 1.201130 1.707996 
1 1 1  -16   32   15 o   5.5422   0.8832   33.579   9.5485   30.853   13.980   35.963   13.073   5.3074   1.3220   5.7770   1.1715 -0.4696107 1.766384 
1 1 1  -16   32   16 o   2.9098   0.8408   3.8618   7.7615   2.2483   11.525   5.2006   10.499   2.8617   1.1986   2.9579   1.1794 -0.9619427E-01 1.681531 
1 1 1  -16   32   17 o   8.5604   0.6420   75.412   10.963   76.026   15.024   74.713   16.035   8.6067   0.8728   8.5142   0.9416 0.9257030E-01 1.283913 
1 1 1  -16   32   18 o   8.2253   0.6583   69.632   10.790   61.850   14.914   78.180   15.630   7.7350   0.9641   8.7156   0.8967 -0.9806108 1.316620 
1 1 1  -16   32   19 o   12.948   0.5385  171.626   13.903  175.078   19.056  167.697   20.328   13.099   0.7274   12.796   0.7943 0.3036070 1.077060 
1 1 1  -16   32   20 o   6.7427   0.7257   47.466   9.7760   49.328   13.731   45.552   13.922   6.8847   0.9972   6.6007   1.0546 0.2839875 1.451389 
1 1 1  -16   32   21 o   9.3342   0.6164   89.986   11.438   77.494   15.873  103.479   16.497   8.6442   0.9181   10.024   0.8228 -1.380033 1.232889 
1 1 1  -16   32   22 o   17.842   0.6287  332.519   21.341  324.113   35.898  337.113   26.540   17.559   1.0222   18.124   0.7322 -0.5648518 1.257352 
1 1 1  -16   32   23 o   5.3835   1.0370   32.236   11.223   40.223   18.345   27.458   14.188   5.8611   1.5436   4.9059   1.3852 0.9551792 2.074019 
1 1 1  -16   32   24 o   6.3218   0.9400   45.760   11.317   40.730   18.587   48.724   14.267   5.8764   1.5567   6.7672   1.0541 -0.8907194 1.879972 
1 1 1  -16   32   25 o   9.6750   0.7594   97.242   14.329  113.274   23.585   87.863   18.040   10.242   1.1514   9.1082   0.9903 1.133578 1.518732 
1 1 1  -16   32   26 o   15.994   0.6419  275.685   19.165  288.921   23.649  250.367   32.709   16.727   0.7069   15.261   1.0717 1.465813 1.283810 
1 1 1  -16   32   27 f   4.6323   0.9602   24.712   11.197   40.801   14.880   3.7126   17.000   5.9495   1.2879   3.3152   1.4244 2.634329 1.920307 
1 1 1  -16   32   28 o   6.6779   0.9665   54.788   12.431   67.091   16.283   37.601   19.246   7.8707   1.0344   5.4851   1.6330 2.385638 1.933031 
1 1 1  -16   32   29 o   2.8547   0.8618  -1.2583   9.3721   10.824   13.516 -12.4483   13.007   3.4485   1.3495   2.2609   1.0720 1.187599 1.723505 
1 1 1  -16   32   30 o   5.1226   0.9566   31.401   10.256   42.411   14.964   21.647   14.085   5.9891   1.2875   4.2561   1.4153 1.733021 1.913293 
1 1 1  -16   33    1 o   16.956   0.5156  292.215   17.480  289.550   24.972  294.775   24.477   16.877   0.7398   17.036   0.7184 -0.1595745 1.031224 
1 1 1  -16   33    2 o   7.1453   0.8087   55.660   10.852   65.975   14.565   42.790   16.270   8.0233   0.9077   6.2674   1.3386 1.755880 1.617364 
1 1 1  -16   33    3 o   6.8290   0.7605   49.607   9.9344   59.367   13.903   39.424   14.201   7.6097   0.9135   6.0483   1.2161 1.561374 1.520965 
1 1 1  -16   33    4 o   12.167   0.5389  150.641   13.087  138.226   18.313  163.600   18.709   11.648   0.7861   12.687   0.7374 -1.038164 1.077794 
1 1 1  -16   33    5 o   5.7512   0.8546   35.686   9.5157   37.201   13.645   34.251   13.277   5.8745   1.2019   5.6280   1.2151 0.2464762 1.709117 
1 1 1  -16   33    6 o   19.335   0.4820  379.134   18.638  384.048   26.601  374.397   26.121   19.457   0.6836   19.213   0.6798 0.2445393 0.9640443 
1 1 1  -16   33    7 o   13.444   0.5061  183.556   13.599  174.095   19.043  193.403   19.427   13.087   0.7275   13.801   0.7038 -0.7137938 1.012273 
1 1 1  -16   33    8 o   7.2933   0.6469   54.901   9.3766   58.586   12.873   50.736   13.685   7.5683   0.8505   7.0184   0.9750 0.5498414 1.293766 
1 1 1  -16   33    9 o   13.041   0.5194  173.904   13.454  194.969   18.905  152.285   19.152   13.861   0.6820   12.221   0.7836 1.639415 1.038773 
1 1 1  -16   33   10 o   27.560   0.5084  775.831   27.881  844.170   38.863  703.350   40.023   28.844   0.6737   26.276   0.7616 2.568213 1.016790 
1 1 1  -16   33   11 o   6.1320   0.7968   40.185   9.4042   38.492   12.977   42.058   13.648   5.9940   1.1238   6.2700   1.1299 -0.2760344 1.593587 
1 1 1  -16   33   12 o   17.688   0.4763  316.586   16.808  303.198   22.825  332.449   24.845   17.286   0.6602   18.090   0.6867 -0.8038998 0.9526094 
1 1 1  -16   33   13 o   5.6095   0.8426   34.193   9.1210   34.800   12.278   33.445   13.625   5.6877   1.1192   5.5314   1.2598 0.1563306 1.685138 
1 1 1  -16   33   14 o   4.8898   0.8915   26.526   8.7958   22.787   13.346   29.397   11.695   4.5751   1.3593   5.2046   1.1538 -0.6295500 1.782966 
1 1 1  -16   33   15 o   4.2210   0.8998   19.098   8.1971   20.520   12.207   17.930   11.062   4.3522   1.3016   4.0899   1.2426 0.2622585 1.799518 
1 1 1  -16   33   16 o   11.917   0.5466  145.366   13.022  151.272   18.512  139.580   18.322   12.161   0.7611   11.673   0.7848 0.4876366 1.093242 
1 1 1  -16   33   17 o   9.4284   0.6070   91.747   11.403  101.520   16.226   82.209   16.029   9.9387   0.8163   8.9181   0.8987 1.020560 1.214066 
1 1 1  -16   33   18 o   7.5682   0.6637   59.469   10.035   55.727   14.000   63.424   14.391   7.3180   0.9565   7.8183   0.9204 -0.5003033 1.327410 
1 1 1  -16   33   19 f   7.2087   0.6975   54.062   9.9265   43.255   13.501   66.779   14.645   6.4065   1.0537   8.0110   0.9141 -1.604456 1.394906 
1 1 1  -16   33   20 o   4.9804   0.9309   28.254   9.5147   32.900   13.181   23.200   13.749   5.4193   1.2426   4.5415   1.3866 0.8777332 1.861891 
1 1 1  -16   33   21 o   5.7439   0.8418   36.715   9.5219   45.630   13.410   27.650   13.523   6.5626   1.0217   4.9251   1.3381 1.637465 1.683518 
1 1 1  -16   33   22 o   9.1749   0.7078   84.221   12.623  116.123   20.829   65.702   15.869   10.476   0.9941   7.8740   1.0077 2.601942 1.415544 
1 1 1  -16   33   23 o   9.4165   0.7846   99.188   13.836   81.814   22.630  109.559   17.485   8.5949   1.3165   10.238   0.8539 -1.643178 1.569179 
1 1 1  -16   33   24 o   3.4553   0.9984   6.4825   10.477   14.880   18.052   2.2171   12.865   3.9941   1.5606   2.9166   1.2458 1.077424 1.996836 
1 1 1  -16   33   25 o   14.553   0.6695  236.925   17.974  262.879   22.443  190.499   30.017   15.923   0.7047   13.183   1.1385 2.739930 1.338958 
1 1 1  -16   33   26 o   10.562   0.6609  113.399   13.617   91.054   17.184  151.121   22.326   9.2342   0.9304   11.889   0.9389 -2.655190 1.321854 
1 1 1  -16   33   27 o   8.7997   0.7857   88.188   13.104   96.534   16.742   74.987   21.056   9.5120   0.8800   8.0875   1.3018 1.424464 1.571314 
1 1 1  -16   33   28 o   7.5049   0.7371   62.424   10.930   66.431   14.748   57.541   16.279   7.8375   0.9409   7.1724   1.1349 0.6650963 1.474166 
1 1 1  -16   34    1 o   11.235   0.5697  129.214   12.787  125.903   18.358  132.336   17.822   11.089   0.8278   11.382   0.7829 -0.2938128 1.139362 
1 1 1  -16   34    2 o   3.9160   0.7702   12.163   8.5298 -11.3464   12.484   32.746   11.681   2.3115   1.0817   5.5206   1.0967 -3.209047 1.540366 
1 1 1  -16   34    3 o   11.964   0.5362  145.837   12.823  151.905   18.487  140.211   17.802   12.204   0.7574   11.724   0.7592 0.4796734 1.072429 
1 1 1  -16   34    4 o   11.399   0.5659  132.848   12.838  132.780   19.112  132.903   17.330   11.384   0.8395   11.414   0.7592 -0.3030109E-01 1.131812 
1 1 1  -16   34    5 o   7.0276   0.7320   51.162   10.279   53.211   14.950   49.326   14.155   7.1586   1.0442   6.8967   1.0262 0.2619019 1.464074 
1 1 1  -16   34    6 o   12.911   0.5321  169.907   13.719  183.374   19.693  157.208   19.123   13.414   0.7341   12.408   0.7706 1.005715 1.064278 
1 1 1  -16   34    7 o   10.868   0.5590  120.704   12.146  125.503   17.377  116.120   16.984   11.081   0.7841   10.655   0.7970 0.4261045 1.118039 
1 1 1  -16   34    8 o   3.1392   0.8745   5.6646   8.3107   11.152   11.880   0.4060   11.630   3.5233   1.2903   2.7552   1.1808 0.7681212 1.749088 
1 1 1  -16   34    9 o   18.698   0.4794  357.133   17.834  393.088   25.009  319.927   25.440   19.679   0.6354   17.717   0.7180 1.961828 0.9587585 
1 1 1  -16   34   10 o   3.8963   0.8976   15.624   8.1048   19.062   11.643   12.392   11.289   4.2060   1.2742   3.5866   1.2647 0.6194203 1.795281 
1 1 1  -16   34   11 o   15.903   0.4848  258.517   15.354  271.809   21.149  243.704   22.326   16.352   0.6467   15.453   0.7224 0.8995066 0.9695513 
1 1 1  -16   34   12 o   9.5731   0.5250   92.359   9.9529   84.660   13.009  103.226   15.456   9.1068   0.7143   10.039   0.7698 -0.9326324 1.050086 
1 1 1  -16   34   13 o   17.109   0.5880  293.038   18.801  278.874   22.613  324.754   33.839   16.537   0.6837   17.681   0.9569 -1.144781 1.176076 
1 1 1  -16   34   14 o   11.967   0.5335  146.658   12.749  135.758   17.725  158.341   18.350   11.501   0.7706   12.434   0.7379 -0.9330435 1.066958 
1 1 1  -16   34   15 o   3.0597   0.8262   5.7736   7.7017  -3.5649   11.459   13.469   10.402   2.5024   1.1186   3.6171   1.2164 -1.114670 1.652480 
1 1 1  -16   34   16 o   4.6922   0.8847   24.703   8.4055   23.711   12.959   25.423   11.044   4.5966   1.3323   4.7878   1.1645 -0.1911931 1.769488 
1 1 1  -16   34   17 o   3.8132   0.8989   15.449   8.0320   14.920   11.172   16.014   11.556   3.7578   1.2606   3.8686   1.2817 -0.1107702 1.797730 
1 1 1  -16   34   18 o   5.9038   0.9922   33.875   10.787   59.486   20.723   24.356   12.634   7.1701   1.4936   4.6376   1.3063 2.532463 1.984301 
1 1 1  -16   34   19 o   10.100   0.7062  101.517   13.440  128.053   24.319   89.847   16.127   10.925   1.1130   9.2748   0.8694 1.650146 1.412302 
1 1 1  -16   34   20 o   9.8975   0.5904  101.813   11.667   95.121   15.983  109.448   17.071   9.5496   0.8368   10.245   0.8331 -0.6958370 1.180812 
1 1 1  -16   34   21 o   7.8314   0.7909   65.364   12.116   71.370   19.561   61.625   15.434   8.0666   1.2125   7.5962   1.0159 0.4703479 1.581799 
1 1 1  -16   34   22 o   12.333   0.6781  161.356   15.912  164.736   27.027  159.563   19.685   12.313   1.0975   12.353   0.7968 -0.4012680E-01 1.356235 
1 1 1  -16   34   23 o   8.3184   0.7965   73.563   12.374   82.689   22.239   69.471   14.892   8.5593   1.2991   8.0774   0.9218 0.4819593 1.592905 
1 1 1  -16   34   24 o   7.7097   0.9843   72.022   14.323   50.597   21.121   90.261   19.488   6.3320   1.6509   9.0874   1.0722 -2.755402 1.968505 
1 1 1  -16   34   25 o   4.8167   0.9812   28.704   9.9969   31.578   12.613   23.848   16.395   5.1914   1.2331   4.4419   1.5267 0.7494998 1.962495 
1 1 1  -16   35    1 f   12.627   0.5466  160.503   13.640  183.263   21.389  144.903   17.708   13.356   0.8007   11.898   0.7442 1.458135 1.093142 
1 1 1  -16   35    2 o   5.9722   0.8381   39.535   9.6483   31.863   14.660   45.397   12.815   5.3375   1.3672   6.6069   0.9698 -1.269406 1.676252 
1 1 1  -16   35    3 o   8.7902   0.6506   81.428   11.148   72.539   17.217   87.846   14.628   8.3299   1.0334   9.2504   0.7907 -0.9205418 1.301202 
1 1 1  -16   35    4 o   13.428   0.5201  183.062   13.913  203.251   20.770  166.628   18.739   14.094   0.7368   12.762   0.7341 1.331755 1.040131 
1 1 1  -16   35    5 f   5.1240   0.8861   27.597   9.2664   42.610   14.329   16.806   12.149   6.2524   1.1894   3.9956   1.3137 2.256760 1.772106 
1 1 1  -16   35    6 o   17.266   0.4895  303.621   16.846  340.572   24.425  270.096   23.265   18.278   0.6682   16.254   0.7157 2.023443 0.9790976 
1 1 1  -16   35    7 o   15.817   0.4932  255.439   15.598  263.998   22.373  247.343   21.758   16.076   0.6959   15.559   0.6992 0.5169353 0.9864725 
1 1 1  -16   35    8 o   5.9491   0.8002   38.323   9.2401   28.791   12.889   48.400   13.253   5.0867   1.2707   6.8114   0.9729 -1.724718 1.600326 
1 1 1  -16   35    9 o   7.4410   0.6553   57.991   9.6724   61.866   13.188   53.479   14.229   7.7341   0.8526   7.1479   0.9953 0.5861816 1.310561 
1 1 1  -16   35   10 o   9.0389   0.5795   83.917   10.445   77.494   14.143   91.623   15.491   8.6618   0.8164   9.4160   0.8226 -0.7542896 1.158965 
1 1 1  -16   35   11 o   7.2821   0.6252   53.538   8.9437   42.070   11.645   70.034   13.966   6.3486   0.9171   8.2155   0.8500 -1.866949 1.250423 
1 1 1  -16   35   12 o   5.4039   0.8333   32.396   8.7514   34.384   12.592   30.538   12.171   5.5719   1.1674   5.2359   1.1894 0.3359618 1.666529 
1 1 1  -16   35   13 o   3.0667   0.8263   7.7472   7.0374   9.0635   10.154   6.5305   9.7622   3.1868   1.1882   2.9467   1.1486 0.2400541 1.652646 
1 1 1  -16   35   14 o   9.9487   1.0027  109.014   18.998  145.118   28.823   81.280   25.262   11.541   1.2487   8.3563   1.5692 3.184857 2.005363 
1 1 1  -16   35   15 o   4.2939   1.1702   14.363   15.656  -5.0675   23.157   30.721   21.247   3.4695   1.5671   5.1183   1.7384 -1.648798 2.340474 
1 1 1  -16   35   16 o   3.4174   1.0647  -4.1850   15.037 -21.4411   22.131   10.614   20.495   2.9116   1.3857   3.9232   1.6168 -1.011617 2.129345 
1 1 1  -16   35   17 o   4.0292   1.1675   11.645   15.057   17.626   22.173   6.5273   20.512   4.3401   1.7191   3.7184   1.5802 0.6217639 2.335073 
1 1 1  -16   35   18 o   3.8854   0.9661   15.321   8.0165   15.613   18.478   15.254   8.8974   4.0567   1.5806   3.7141   1.1113 0.3425925 1.932167 
1 1 1  -16   35   19 o   11.830   0.6773  143.442   15.087  167.086   26.963  132.664   18.204   12.406   1.0866   11.254   0.8087 1.151995 1.354564 
1 1 1  -16   35   20 o   3.9032   1.0221   10.060   9.6761   30.745   19.642   3.4307   11.119   4.9975   1.6715   2.8090   1.1769 2.188523 2.044286 
1 1 1  -16   35   21 f   9.4085   0.8863   94.060   16.677   0.0000   0.0000   94.060   16.677  ?   ?    9.4085   0.8863      ?      ? 
1 1 1  -16   35   22 o   2.9993   1.2190   6.2216   11.451   0.0000   0.0000   6.2216   11.451  ?   ?    2.9993   1.2190      ?      ? 
1 1 1  -16   35   23 o   8.1306   0.9942   72.095   16.167   0.0000   0.0000   72.095   16.167  ?   ?    8.1306   0.9942      ?      ? 
1 1 1  -16   36    1 o   3.7575   0.9146   14.809   8.4184   10.863   13.199   17.515   10.930   3.5233   1.3455   3.9918   1.2393 -0.4685154 1.829255 
1 1 1  -16   36    2 o   6.7878   0.7332   48.469   9.6407   59.238   14.741   40.420   12.744   7.4936   0.9836   6.0820   1.0876 1.411659 1.466388 
1 1 1  -16   36    3 o   4.4344   0.9357   22.094   8.8206   21.716   14.068   22.339   11.323   4.4063   1.4110   4.4625   1.2294 -0.5623579E-01 1.871468 
1 1 1  -16   36    4 o   4.3385   0.8640   21.775   8.6457   8.0724   13.571   31.134   11.216   3.3571   1.3401   5.3199   1.0908 -1.962780 1.727946 
1 1 1  -16   36    5 o   7.9779   0.6490   65.916   10.287   73.856   15.685   59.923   13.626   8.3876   0.9350   7.5682   0.9002 0.8193684 1.297948 
1 1 1  -16   36    6 o   10.154   0.5564  106.053   11.257  119.522   16.652   94.716   15.277   10.750   0.7745   9.5592   0.7991 1.190527 1.112866 
1 1 1  -16   36    7 o   8.6655   0.5861   78.025   10.149   78.858   14.699   77.267   14.030   8.7034   0.8444   8.6276   0.8131 0.7585335E-01 1.172256 
1 1 1  -16   36    8 o   2.8890   0.8228   5.1108   7.2767   5.9608   10.820   4.4089   9.8324   2.9914   1.1958   2.7866   1.1307 0.2047555 1.645674 
1 1 1  -16   36    9 o   4.2563   0.8598   20.270   7.6844   20.100   11.004   20.432   10.735   4.2391   1.2274   4.2736   1.2043 -0.3446245E-01 1.719613 
1 1 1  -16   36   10 o   5.3335   0.7751   31.896   8.0966   40.153   11.139   22.646   11.790   6.1891   0.8999   4.4779   1.2622 1.711145 1.550102 
1 1 1  -16   36   11 o   3.3154   0.8430   10.687   7.1245   10.140   9.8819   11.279   10.281   3.2533   1.1790   3.3775   1.2052 -0.1242087 1.686032 
1 1 1  -16   36   12 o   5.2941   1.0019   26.026   9.7240   50.326   20.179   18.677   11.097   6.4998   1.5699   4.0885   1.2452 2.411276 2.003772 
1 1 1  -16   36   13 o   13.548   0.6370  188.890   16.210  206.245   28.739  180.793   19.631   13.885   1.0349   13.210   0.7430 0.6744852 1.273991 
1 1 1  -16   36   14 o   6.4272   0.9831   43.186   11.043   60.275   22.097   37.497   12.749   7.0638   1.6011   5.7905   1.1414 1.273264 1.966272 
1 1 1  -16   36   15 o   5.5614   1.2573   39.736   16.644   25.262   25.324   50.741   22.083   4.7569   1.8512   6.3660   1.7017 -1.609070 2.514510 
1 1 1  -16   36   16 o   3.1771   1.0262  -8.8903   14.726   3.3596   21.742 -19.2712   20.015   3.6041   1.5789   2.7501   1.3113 0.8539369 2.052463 
1 1 1  -16   36   17 o   5.6943   1.1892   41.710   16.186   18.471   24.144   60.680   21.815   4.3558   1.7702   7.0327   1.5884 -2.676887 2.378388 
1 1 1  -16   36   18 o   5.4291   1.2145   38.369   15.086   44.233   19.913   30.469   23.113   5.9219   1.6299   4.9363   1.8010 0.9855804 2.429010 
1 1 1  -16   36   19 o   6.5322   1.1685   53.693   15.729   36.722   21.170   74.602   23.499   5.2992   1.7338   7.7653   1.5671 -2.466046 2.337034 
1 1 1  -16   36   20 o   3.7122   1.6021   8.0318   21.695   0.0000   0.0000   8.0318   21.695  ?   ?    3.7122   1.6021      ?      ? 
1 1 1  -16   37    1 o   5.9717   0.9006   37.646   9.8790   31.762   11.885   50.795   17.769   5.3201   1.1505   6.6233   1.3859 -1.303277 1.801197 
1 1 1  -16   37    2 o   12.656   0.5839  164.980   13.656  161.034   16.371  174.007   24.762   12.513   0.6541   12.799   0.9673 -0.2860661 1.167724 
1 1 1  -16   37    3 o   8.4971   0.7093   78.255   10.955   80.308   13.165   73.633   19.755   8.7994   0.7481   8.1947   1.2053 0.6047554 1.418604 
1 1 1  -16   37    4 o   4.4568   0.9910   20.779   9.0202   17.853   10.557   28.693   17.359   3.9936   1.2141   4.9199   1.5666 -0.9262564 1.981968 
1 1 1  -16   37    5 o   8.6400   0.7098   77.670   10.812   75.390   12.561   84.192   21.243   8.5283   0.7364   8.7516   1.2136 -0.2233191 1.419599 
1 1 1  -16   37    6 o   7.7645   0.7242   59.516   10.072   53.683   11.648   76.798   20.051   7.1669   0.8126   8.3622   1.1989 -1.195280 1.448344 
1 1 1  -16   37    7 o   7.2271   0.8604   61.337   9.8071   64.044   11.193   52.392   20.345   7.8651   0.7116   6.5891   1.5668 1.275954 1.720808 
1 1 1  -16   37    8 o   3.6505   0.9038   14.816   7.9372   18.035   8.7267  -0.5989   19.096   4.0142   1.0682   3.2868   1.4581 0.7273681 1.807546 
1 1 1  -16   37    9 o   6.3394   0.6719   45.580   7.7822   54.239   10.181   33.411   12.069   7.2353   0.7036   5.4435   1.1449 1.791835 1.343803 
1 1 1  -16   37   10 o   2.6397   0.8715  -6.9878   7.6929   2.2206   20.022  -8.5827   8.3325   3.4524   1.5138   1.8271   0.8639 1.625332 1.742925 
1 1 1  -16   37   11 o   6.6410   1.1536   55.005   15.649   72.132   22.365   38.575   21.905   7.7830   1.4911   5.4991   1.7607 2.283950 2.307259 
1 1 1  -16   37   12 f   8.1726   1.0516   81.515   16.289  115.206   23.098   48.186   22.974   10.240   1.1278   6.1049   1.7752 4.135566 2.103148 
1 1 1  -16   37   13 o   4.1999   1.0682   14.332   13.771   36.840   19.028 -10.4287   19.957   5.4195   1.6260   2.9803   1.3856 2.439253 2.136302 
1 1 1  -16   37   14 o   7.8635   1.0792   75.137   16.499   55.045   22.979   96.516   23.703   6.5199   1.7326   9.2070   1.2873 -2.687032 2.158460 
1 1 1  -16   37   15 o   3.9351   1.1589   12.335   15.158   18.688   22.360   6.9320   20.619   4.2435   1.7109   3.6268   1.5636 0.6167920 2.317770 
1 1 1  -16   37   16 o   8.4196   1.1273   91.103   18.131   62.072   26.433  116.899   24.917   6.7040   1.8900   10.135   1.2292 -3.431098 2.254573 
1 1 1  -16   38    1 o   3.8376   0.9919   15.780   9.7218   16.379   12.129   14.704   16.259   3.8321   1.3133   3.8431   1.4867 -0.1098704E-01 1.983744 
1 1 1  -16   38    2 o   9.3802   0.6840   92.147   12.378   85.349   15.368  104.700   20.885   8.9734   0.8563   9.7870   1.0670 -0.8135786 1.368088 
1 1 1  -16   38    3 o   10.295   0.6674  114.766   12.754  116.932   15.545  110.308   22.306   10.583   0.7345   10.007   1.1145 0.5756264 1.334746 
1 1 1  -16   38    4 o   4.9440   1.0050   26.571   9.8816   20.989   11.831   39.450   17.971   4.2460   1.2840   5.6420   1.5465 -1.395948 2.010054 
1 1 1  -16   38    5 o   8.9305   0.6847   81.675   11.217   75.563   13.242   97.200   21.104   8.4813   0.7807   9.3798   1.1250 -0.8984709 1.369336 
1 1 1  -16   38    6 o   10.499   0.6784  122.802   12.234  127.655   14.300  109.553   23.625   11.107   0.6438   9.8909   1.1943 1.215833 1.356742 
1 1 1  -16   38    7 o   5.9571   0.9257   42.296   8.9899   43.058   10.046   39.229   20.139   6.3952   0.7855   5.5190   1.6766 0.8762140 1.851498 
1 1 1  -16   38    8 o   2.5693   0.8007   1.6170   6.5829   3.7252   7.1167 -10.8764   17.325   2.4096   0.9674   2.7289   1.2762 -0.3192720 1.601408 
1 1 1  -16   38    9 o   6.6415   1.1562   57.478   15.531   44.689   22.862   68.437   21.164   5.7680   1.7925   7.5150   1.4607 -1.747009 2.312326 
1 1 1  -16   38   10 o   10.618   0.8659  127.595   18.308  144.305   26.704  112.774   25.150   11.318   1.1797   9.9192   1.2678 1.398442 1.731760 
1 1 1  -16   38   11 o   6.5094   1.1666   54.589   15.205   57.179   21.888   52.174   21.137   6.6632   1.6509   6.3556   1.6488 0.3076687 2.333262 
1 1 1  -15    0    1 o   53.422   1.3849  2864.17  147.745   0.0000   0.0000  2864.17  147.745   53.422   1.3849   53.422   1.3849 -0.000000 0.000000 
1 1 1  -15    0    2 o   25.914   0.9871  674.972   50.989   0.0000   0.0000  674.972   50.989   25.914   0.9871   25.914   0.9871 -0.000000 0.000000 
1 1 1  -15    0    3 o   30.773   1.0306  950.976   63.269   0.0000   0.0000  950.976   63.269   30.773   1.0306   30.773   1.0306 -0.000000 0.000000 
1 1 1  -15    0    4 f   51.945   1.3488  2707.77  139.918   0.0000   0.0000  2707.77  139.918   51.945   1.3488   51.945   1.3488 -0.000000 0.000000 
1 1 1  -15    0    5 o   11.893   1.0025  144.546   23.456   0.0000   0.0000  144.546   23.456   11.893   1.0025   11.893   1.0025 -0.000000 0.000000 
1 1 1  -15    0    6 f   19.633   0.9185  388.248   35.887   0.0000   0.0000  388.248   35.887   19.633   0.9185   19.633   0.9185 -0.000000 0.000000 
1 1 1  -15    0    7 o   95.964   2.1877  9257.14  419.383   0.0000   0.0000  9257.14  419.383   95.964   2.1877   95.964   2.1877 -0.000000 0.000000 
1 1 1  -15    0    8 o   31.995   1.0059  1027.48   64.222   0.0000   0.0000  1027.48   64.222   31.995   1.0059   31.995   1.0059 -0.000000 0.000000 
1 1 1  -15    0    9 o   22.731   0.9034  519.437   40.921   0.0000   0.0000  519.437   40.921   22.731   0.9034   22.731   0.9034 -0.000000 0.000000 
1 1 1  -15    0   10 o   66.518   1.5897  4440.46  211.217   0.0000   0.0000  4440.46  211.217   66.518   1.5897   66.518   1.5897 -0.000000 0.000000 
1 1 1  -15    0   11 o   33.893   1.0146  1152.67   68.635   0.0000   0.0000  1152.67   68.635   33.893   1.0146   33.893   1.0146 -0.000000 0.000000 
1 1 1  -15    0   12 o   29.395   0.9455  867.303   55.453   0.0000   0.0000  867.303   55.453   29.395   0.9455   29.395   0.9455 -0.000000 0.000000 
1 1 1  -15    0   13 o   17.179   0.8579  297.463   29.308   0.0000   0.0000  297.463   29.308   17.179   0.8579   17.179   0.8579 -0.000000 0.000000 
1 1 1  -15    0   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15    0   15 o   29.395   0.9718  867.545   56.992  867.545   56.992   0.0000   0.0000   29.395   0.9718   29.395   0.9718 -0.000000 0.000000 
1 1 1  -15    0   16 o   4.9538   1.8134   32.792   16.579   32.792   16.579   0.0000   0.0000   4.9538   1.8134   4.9538   1.8134 -0.000000 0.000000 
1 1 1  -15    0   17 o  111.016   2.4895 12409.62  552.118 12409.62  552.118   0.0000   0.0000  111.016   2.4895  111.016   2.4895 -0.000000 0.000000 
1 1 1  -15    0   18 o   5.0663   1.9446   34.999   18.631   34.999   18.631   0.0000   0.0000   5.0663   1.9446   5.0663   1.9446 -0.000000 0.000000 
1 1 1  -15    0   19 o   77.083   1.7920  5970.40  275.926  5970.40  275.926   0.0000   0.0000   77.083   1.7920   77.083   1.7920 -0.000000 0.000000 
1 1 1  -15    0   20 o   34.694   0.7231  1208.64   50.058  1184.92   71.358  1231.63   70.239   34.355   1.0407   35.032   1.0044 -0.000000 0.000000 
1 1 1  -15    0   21 o   24.046   0.6332  580.889   30.322  620.822   43.408  542.836   42.373   24.859   0.8755   23.234   0.9151 -0.000000 0.000000 
1 1 1  -15    0   22 o   6.0306   1.2227   44.864   12.877   50.712   17.898   38.588   18.541   6.6353   1.5516   5.4259   1.8902 -0.000000 0.000000 
1 1 1  -15    0   23 o   47.908   0.8718  2304.83   83.390  2268.47  118.323  2340.71  117.543   47.530   1.2467   48.287   1.2189 -0.000000 0.000000 
1 1 1  -15    0   24 o   16.140   0.6407  263.216   20.523  274.724   29.336  252.186   28.722   16.491   0.8955   15.790   0.9166 -0.000000 0.000000 
1 1 1  -15    0   25 o   27.700   0.6605  771.757   36.454  813.699   51.574  729.885   51.532   28.459   0.9082   26.941   0.9591 -0.000000 0.000000 
1 1 1  -15    0   26 o   11.804   0.7033  142.670   16.308  144.240   22.552  140.948   23.611   11.882   0.9636   11.726   1.0248 -0.000000 0.000000 
1 1 1  -15    0   27 o   68.360   1.1487  4713.76  156.840  4640.31  221.557  4787.54  222.055   67.821   1.6355   68.899   1.6135 -0.000000 0.000000 
1 1 1  -15    0   28 o   2.5871   1.1383   3.5959   11.680   0.2370   15.104   8.5927   18.422   2.2627   1.4554   2.9116   1.7507 -0.000000 0.000000 
1 1 1  -15    0   29 f   37.558   0.7607  1419.09   56.989  1344.92   79.827  1496.20   81.385   36.551   1.0942   38.566   1.0569 -0.000000 0.000000 
1 1 1  -15    0   30 f   8.1393   0.9405   71.870   13.892   73.323   18.544   70.011   20.972   8.3026   1.1871   7.9760   1.4590 -0.000000 0.000000 
1 1 1  -15    0   31 o   6.5707   1.1970   53.111   13.598   63.582   18.457   40.680   20.111   7.6292   1.3309   5.5123   1.9899 -0.000000 0.000000 
1 1 1  -15    0   32 o   23.403   0.6513  552.935   30.311  565.351   41.815  539.188   44.000   23.689   0.8854   23.118   0.9554 -0.000000 0.000000 
1 1 1  -15    0   33 o   9.9017   0.8377  103.555   15.716  110.048   21.203   95.640   23.411   10.310   1.0535   9.4932   1.3027 -0.000000 0.000000 
1 1 1  -15    0   34 o   10.320   0.8148  110.071   16.094   92.928   21.709  130.990   23.981   9.3816   1.2128   11.258   1.0884 -0.000000 0.000000 
1 1 1  -15    0   35 o   11.471   0.7654  135.591   17.122  133.286   23.078  138.414   25.537   11.375   1.0340   11.566   1.1287 -0.000000 0.000000 
1 1 1  -15    0   36 o   3.3260   1.2942   15.667   12.561   18.277   16.257   11.802   19.786   3.5037   1.8083   3.1484   1.8519 -0.000000 0.000000 
1 1 1  -15    0   37 o   27.280   0.6901  750.843   37.498  745.829   51.738  756.391   54.424   27.189   0.9541   27.370   0.9972 -0.000000 0.000000 
1 1 1  -15    0   38 o   3.9006   1.3327   18.921   13.213   7.0448   17.092   36.559   20.830   2.7379   1.6660   5.0633   2.0806 -0.000000 0.000000 
1 1 1  -15    0   39 o   9.4425   1.4288   96.130   25.154   0.0000   0.0000   96.130   25.154   9.4425   1.4288   9.4425   1.4288 -0.000000 0.000000 
1 1 1  -15    0   40 o   5.9849   2.1327   48.281   23.282   0.0000   0.0000   48.281   23.282   5.9849   2.1327   5.9849   2.1327 -0.000000 0.000000 
1 1 1  -15    0   41 o   6.0541   2.2190   50.175   24.808   0.0000   0.0000   50.175   24.808   6.0541   2.2190   6.0541   2.2190 -0.000000 0.000000 
1 1 1  -15    0   42 o   12.410   1.0571  158.874   25.799  158.874   25.799   0.0000   0.0000   12.410   1.0571   12.410   1.0571 -0.000000 0.000000 
1 1 1  -15    0   43 o   14.134   1.0036  204.988   28.041  204.988   28.041   0.0000   0.0000   14.134   1.0036   14.134   1.0036 -0.000000 0.000000 
1 1 1  -15    0   44 o   11.831   1.0476  145.128   24.341  145.128   24.341   0.0000   0.0000   11.831   1.0476   11.831   1.0476 -0.000000 0.000000 
1 1 1  -15    0   45 f   3.9632   1.4463   24.542   14.680   25.731   19.011   22.787   23.102   4.0704   1.9836   3.8560   2.1054 -0.000000 0.000000 
1 1 1  -15    0   46 o   6.7826   1.3690   59.144   16.032   63.328   21.000   53.298   24.823   7.3570   1.6327   6.2083   2.1978 -0.000000 0.000000 
1 1 1  -15    0   47 o   12.018   0.8490  149.436   19.192  109.751   25.371  202.532   29.346   10.074   1.3224   13.962   1.0652 -0.000000 0.000000 
1 1 1  -15    0   48 o   17.908   0.7151  329.723   25.310  314.085   33.919  349.369   38.018   17.446   0.9792   18.371   1.0424 -0.000000 0.000000 
1 1 1  -15    0   49 o   2.5701   1.1711   0.3268   13.609  -6.4933   17.443   10.935   21.755   2.0940   1.4161   3.0462   1.8657 -0.000000 0.000000 
1 1 1  -15    0   50 o   4.0874   1.3359   27.201   14.254   38.665   18.343   9.7267   22.647   5.1768   1.9118   2.9981   1.8665 -0.000000 0.000000 
1 1 1  -15    0   51 o   18.355   0.7234  351.275   26.221  332.556   34.958  375.353   39.648   17.824   0.9876   18.885   1.0573 -0.000000 0.000000 
1 1 1  -15    0   52 o   9.5809   1.1421  108.124   19.930  118.598   29.020   98.773   27.419   10.100   1.5437   9.0616   1.6837 -0.000000 0.000000 
1 1 1  -15    1    1 o   41.448   0.8371  1722.04   69.382  1690.64   98.093  1753.46   98.150   41.069   1.1942   41.827   1.1733 -0.7577209 1.674149 
1 1 1  -15    1    2 o   53.215   0.9746  2841.04  103.708  2778.74  146.665  2903.33  146.666   52.630   1.3934   53.800   1.3631 -1.170631 1.949212 
1 1 1  -15    1    3 o   21.642   0.6682  469.205   28.870  505.885   41.136  433.602   40.527   22.476   0.9151   20.807   0.9739 1.669527 1.336355 
1 1 1  -15    1    4 o   69.953   1.1885  4917.64  166.188  5107.22  235.175  4728.53  234.877   71.307   1.6490   68.600   1.7119 2.706352 2.376981 
1 1 1  -15    1    5 o   43.746   0.8493  1918.28   74.296  1892.17  105.200  1944.26  104.942   43.448   1.2106   44.044   1.1913 -0.5955963 1.698515 
1 1 1  -15    1    6 o   27.503   0.6854  757.564   37.700  763.907   53.319  751.223   53.312   27.619   0.9653   27.388   0.9733 0.2305756 1.370763 
1 1 1  -15    1    7 o   50.029   0.9170  2509.26   91.754  2527.35  129.881  2491.24  129.640   50.209   1.2934   49.848   1.3003 0.3606796 1.834065 
1 1 1  -15    1    8 o   39.479   0.7882  1562.00   62.193  1632.07   88.093  1492.37   87.815   40.363   1.0913   38.594   1.1377 1.769093 1.576424 
1 1 1  -15    1    9 o   53.416   0.9535  2863.27  101.749  2705.65  143.990  3020.48  143.799   51.943   1.3860   54.890   1.3099 -2.947182 1.907071 
1 1 1  -15    1   10 o   49.070   0.8935  2413.62   87.681  2443.57  124.028  2383.70  123.973   49.375   1.2560   48.765   1.2711 0.6100121 1.786958 
1 1 1  -15    1   11 o   34.835   0.7252  1215.39   50.521  1227.82   71.469  1202.98   71.425   35.013   1.0206   34.657   1.0305 0.3563805 1.450329 
1 1 1  -15    1   12 o   53.507   0.9426  2870.32  100.866  2893.85  142.658  2846.79  142.634   53.727   1.3276   53.287   1.3383 0.4397545 1.885138 
1 1 1  -15    1   13 o   19.838   0.6058  394.341   24.004  415.797   33.862  372.670   34.031   20.381   0.8307   19.294   0.8819 1.087103 1.211548 
1 1 1  -15    1   14 f   57.258   0.9910  3283.28  113.482  3283.28  113.482   0.0000   0.0000   57.258   0.9910  ?   ?       ?      ? 
1 1 1  -15    1   15 o   17.997   0.6354  324.732   22.828  302.186   32.296  347.243   32.272   17.371   0.9296   18.623   0.8664 -1.251806 1.270756 
1 1 1  -15    1   16 f   54.999   0.9716  3037.10  106.744  2860.17  150.872  3214.45  151.046   53.388   1.4130   56.609   1.3341 -3.220631 1.943278 
1 1 1  -15    1   17 o   30.208   0.6925  914.032   41.834  906.945   59.148  921.125   59.177   30.090   0.9828   30.325   0.9757 -0.2346897 1.384926 
1 1 1  -15    1   18 o   45.960   0.8538  2118.35   78.438  2029.05  110.724  2208.32  111.135   44.985   1.2307   46.935   1.1839 -1.949883 1.707685 
1 1 1  -15    1   19 o   57.988   0.8717  3381.53   95.011  3347.35  165.130  3398.45  116.166   57.737   1.4300   58.238   0.9973 -0.5004692 1.743447 
1 1 1  -15    1   20 o   24.573   0.4509  604.346   22.158  596.228   31.277  612.526   31.396   24.407   0.6407   24.738   0.6346 -0.3315392 0.9017842 
1 1 1  -15    1   21 o   41.261   0.5580  1705.10   46.043  1732.40   65.072  1677.73   65.156   41.592   0.7823   40.930   0.7959 0.6625900 1.116006 
1 1 1  -15    1   22 o   45.069   0.5891  2034.81   53.099  2034.24   75.067  2035.37   75.120   45.063   0.8329   45.075   0.8333 -0.1247025E-01 1.178180 
1 1 1  -15    1   23 o   3.5643   0.8802   10.278   8.1295   17.084   11.461   3.3849   11.534   4.1262   1.2670   3.0024   1.2222 1.123764 1.760406 
1 1 1  -15    1   24 o   13.356   0.4639  178.964   12.359  193.879   17.480  164.056   17.476   13.914   0.6281   12.798   0.6828 1.116452 0.9277373 
1 1 1  -15    1   25 o   9.8766   0.5278   98.003   10.383   87.708   14.660  108.367   14.708   9.3537   0.7837   10.400   0.7072 -1.045795 1.055565 
1 1 1  -15    1   26 o   24.653   0.4541  608.891   22.392  610.523   31.648  607.255   31.686   24.686   0.6410   24.619   0.6435 0.6633377E-01 0.9082957 
1 1 1  -15    1   27 o   34.712   0.5127  1208.44   35.590  1236.39   50.360  1180.55   50.304   35.114   0.7171   34.310   0.7331 0.8043327 1.025487 
1 1 1  -15    1   28 o   9.4340   0.5496   89.323   10.361   94.129   14.752   84.644   14.557   9.6851   0.7616   9.1829   0.7926 0.5022144 1.099171 
1 1 1  -15    1   29 o   44.759   0.5941  2013.32   53.164  2080.31   75.215  1946.44   75.156   45.506   0.8264   44.011   0.8538 1.495220 1.188277 
1 1 1  -15    1   30 o   19.492   0.4482  380.901   17.471  372.850   24.580  389.123   24.839   19.284   0.6373   19.700   0.6304 -0.4168873 0.8964419 
1 1 1  -15    1   31 o   17.830   0.4492  318.988   16.011  329.741   22.656  308.260   22.629   18.132   0.6248   17.529   0.6455 0.6023216 0.8983156 
1 1 1  -15    1   32 o   12.380   0.4882  154.203   12.046  139.200   17.012  169.291   17.061   11.773   0.7225   12.988   0.6568 -1.215123 0.9764227 
1 1 1  -15    1   33 o   15.791   0.4630  250.206   14.622  247.426   20.547  253.058   20.812   15.702   0.6543   15.880   0.6553 -0.1776123 0.9259928 
1 1 1  -15    1   34 o   18.593   0.4569  347.213   16.986  352.352   23.925  341.991   24.119   18.733   0.6386   18.453   0.6535 0.2792473 0.9137340 
1 1 1  -15    1   35 o   24.399   0.4665  598.080   22.764  597.806   32.201  598.353   32.185   24.394   0.6600   24.405   0.6594 -0.1125908E-01 0.9329703 
1 1 1  -15    1   36 o   6.5673   0.7736   44.531   9.8087   53.647   14.101   35.985   13.653   7.2868   0.9676   5.8479   1.2073 1.438855 1.547219 
1 1 1  -15    1   37 o   20.465   0.4644  420.927   19.003  412.653   26.863  429.216   26.887   20.263   0.6629   20.667   0.6505 -0.4045620 0.9287207 
1 1 1  -15    1   38 o   11.896   0.7320  155.250   15.346  116.263   27.373  173.121   18.532   10.674   1.2822   13.117   0.7064 -2.442854 1.463918 
1 1 1  -15    1   39 o   4.8900   1.2241   21.824   15.117   27.032   21.204   16.440   21.558   5.2099   1.7366   4.5701   1.7257 0.6398129 2.448259 
1 1 1  -15    1   40 o   7.1791   1.1892   55.787   16.776   57.287   23.607   54.257   23.845   7.2822   1.6580   7.0759   1.7051 0.2063131 2.378311 
1 1 1  -15    1   41 o   13.788   0.7376  191.797   20.339  191.797   20.339   0.0000   0.0000   13.788   0.7376  ?   ?       ?      ? 
1 1 1  -15    1   42 o   3.8760   1.0762   8.8627   12.602   0.0000   18.700   16.236   17.057   3.4807   1.4947   4.2712   1.5488 -0.7904820 2.152465 
1 1 1  -15    1   43 o   7.6583   0.9877   62.987   14.631   53.736   21.335   71.202   20.104   7.0150   1.5609   8.3016   1.2108 -1.286638 1.975500 
1 1 1  -15    1   44 o   15.685   0.5957  250.798   18.010  249.322   29.654  251.660   22.670   15.611   0.9498   15.760   0.7192 -0.1490774 1.191373 
1 1 1  -15    1   45 o   3.3839   0.9623   6.4299   10.014   8.7044   14.110   4.1223   14.213   3.5224   1.3788   3.2454   1.3427 0.2769914 1.924552 
1 1 1  -15    1   46 o   23.279   0.4976  550.948   23.167  553.453   32.796  548.453   32.730   23.332   0.7028   23.225   0.7046 0.1066170 0.9952039 
1 1 1  -15    1   47 o   14.015   0.5312  200.755   14.889  198.126   20.929  203.448   21.185   13.922   0.7516   14.108   0.7508 -0.1860628 1.062370 
1 1 1  -15    1   48 o   14.755   0.5238  223.722   15.436  212.958   21.982  234.194   21.681   14.393   0.7636   15.118   0.7171 -0.7249470 1.047531 
1 1 1  -15    1   49 o   4.4710   0.9804   22.196   9.8923   16.053   13.780   28.729   14.210   3.9373   1.3964   5.0046   1.3766 -1.067333 1.960819 
1 1 1  -15    1   50 o   3.0362   0.8835   1.4183   9.4689 -10.4931   13.440   13.158   13.343   2.4047   1.1244   3.6678   1.3631 -1.263113 1.767001 
1 1 1  -15    1   51 o   5.1111   0.9879   31.223   10.409   29.047   14.940   33.276   14.510   4.9225   1.4316   5.2996   1.3617 -0.3771067 1.975746 
1 1 1  -15    1   52 o   3.1379   0.9459   4.7896   10.262   2.1934   16.927   6.2985   12.904   3.1764   1.3923   3.0994   1.2806 0.7702255E-01 1.891729 
1 1 1  -15    2    1 o   13.032   0.7071  170.086   18.427  166.572   25.939  173.666   26.182   12.896   1.0057   13.168   0.9942 -0.2719803 1.414161 
1 1 1  -15    2    2 o   15.755   0.5975  248.325   17.831  249.042   30.616  247.956   21.936   15.769   0.9708   15.740   0.6968 0.2859402E-01 1.194943 
1 1 1  -15    2    3 o   12.857   0.6041  166.645   14.848  161.500   24.784  169.526   18.545   12.698   0.9759   13.015   0.7124 -0.3163776 1.208269 
1 1 1  -15    2    4 o   46.450   0.7677  2155.88   67.428  2179.32  116.419  2144.04   82.715   46.625   1.2485   46.274   0.8937 0.3508110 1.535392 
1 1 1  -15    2    5 o   67.273   0.9948  4537.18  126.333  4547.76  218.372  4531.86  154.883   67.298   1.6224   67.249   1.1516 0.4883575E-01 1.989571 
1 1 1  -15    2    6 o   50.428   0.9254  2549.66   93.325  2540.18  132.109  2559.11  131.855   50.334   1.3123   50.521   1.3049 -0.1879120 1.850704 
1 1 1  -15    2    7 o   46.414   0.8731  2159.62   81.006  2240.35  114.752  2079.43  114.367   47.280   1.2135   45.547   1.2555 1.733212 1.746112 
1 1 1  -15    2    8 o   29.629   0.6905  879.117   40.916  892.477   57.913  865.802   57.815   29.854   0.9699   29.404   0.9831 0.4500790 1.381064 
1 1 1  -15    2    9 o   23.294   0.6444  545.926   29.740  637.333   42.318  456.728   41.803   25.232   0.8386   21.356   0.9787 3.876247 1.288824 
1 1 1  -15    2   10 o   52.766   0.9402  2791.73   99.214  2749.35  140.430  2833.97  140.191   52.365   1.3409   53.167   1.3184 -0.8020401 1.880468 
1 1 1  -15    2   11 f   14.332   0.6238  205.819   17.862  216.188   25.198  195.346   25.324   14.695   0.8573   13.968   0.9065 0.7272110 1.247696 
1 1 1  -15    2   12 o   37.808   0.7524  1432.54   56.855  1371.37   80.510  1493.39   80.301   37.001   1.0879   38.615   1.0398 -1.613766 1.504897 
1 1 1  -15    2   13 o   81.239   1.3216  6616.06  214.740  6616.06  214.740   0.0000   0.0000   81.239   1.3216  ?   ?       ?      ? 
1 1 1  -15    2   14 o   40.720   0.7876  1659.70   64.140  1659.70   64.140   0.0000   0.0000   40.720   0.7876  ?   ?       ?      ? 
1 1 1  -15    2   15 o   46.566   0.8540  2171.02   79.533  2171.02   79.533   0.0000   0.0000   46.566   0.8540  ?   ?       ?      ? 
1 1 1  -15    2   16 o  107.472   1.7133 11668.74  368.235 11808.13  520.597 11529.16  520.928  108.121   2.4075  106.823   2.4383 1.298576 3.426541 
1 1 1  -15    2   17 o   13.423   0.6797  180.456   18.248  181.291   25.879  179.630   25.734   13.454   0.9618   13.392   0.9608 0.6174278E-01 1.359486 
1 1 1  -15    2   18 o  104.147   1.6618 10955.98  345.980 10560.64  489.060 11352.06  489.521  102.248   2.3915  106.046   2.3081 -3.798622 3.323647 
1 1 1  -15    2   19 o   52.186   0.8147  2758.23   79.665  2651.35  138.230  2811.39   97.482   51.396   1.3448   52.977   0.9200 -1.580578 1.629371 
1 1 1  -15    2   20 o   17.500   0.5395  303.034   17.812  317.457   31.165  296.037   21.707   17.802   0.8753   17.198   0.6311 0.6041985 1.079075 
1 1 1  -15    2   21 o   41.239   0.5579  1703.18   46.014  1688.67   65.023  1717.75   65.125   41.063   0.7918   41.415   0.7862 -0.3524780 1.115814 
1 1 1  -15    2   22 o   39.964   0.5472  1599.72   43.728  1561.29   61.782  1638.30   61.899   39.482   0.7824   40.446   0.7652 -0.9633179 1.094393 
1 1 1  -15    2   23 o   28.413   0.4676  808.279   26.570  800.152   37.518  816.456   37.633   28.270   0.6636   28.556   0.6589 -0.2868137 0.9351552 
1 1 1  -15    2   24 o   30.644   0.4815  940.753   29.500  910.845   41.643  970.883   41.797   30.154   0.6905   31.133   0.6713 -0.9794312 0.9630001 
1 1 1  -15    2   25 o   36.116   0.5192  1307.25   37.504  1313.03   52.978  1301.44   53.099   36.197   0.7318   36.036   0.7368 0.1606445 1.038440 
1 1 1  -15    2   26 o   25.291   0.4561  640.908   23.065  656.006   32.634  625.838   32.603   25.589   0.6377   24.992   0.6523 0.5963917 0.9121803 
1 1 1  -15    2   27 o   34.191   0.5086  1172.49   34.770  1145.58   49.226  1199.29   49.120   33.798   0.7282   34.583   0.7102 -0.7857208 1.017187 
1 1 1  -15    2   28 o   39.998   0.5530  1605.89   44.236  1578.84   62.510  1633.03   62.607   39.660   0.7881   40.337   0.7761 -0.6772537 1.106041 
1 1 1  -15    2   29 o   25.874   0.4616  671.409   23.883  687.195   33.824  655.713   33.727   26.178   0.6460   25.569   0.6595 0.6081676 0.9232202 
1 1 1  -15    2   30 o   16.926   0.4495  287.387   15.208  298.172   21.488  276.562   21.527   17.245   0.6230   16.607   0.6481 0.6384506 0.8989971 
1 1 1  -15    2   31 o   30.072   0.4872  907.667   29.299  905.086   41.358  910.268   41.514   30.029   0.6886   30.115   0.6893 -0.8572960E-01 0.9743166 
1 1 1  -15    2   32 o   5.5409   0.8350   32.009   9.1876   41.595   13.048   22.581   12.939   6.4222   1.0158   4.6596   1.3254 1.762649 1.669908 
1 1 1  -15    2   33 o   9.9798   0.5455  100.055   10.868  108.723   15.567   91.815   15.178   10.403   0.7482   9.5569   0.7941 0.8458586 1.091077 
1 1 1  -15    2   34 o   16.320   0.4646  267.517   15.162  259.951   21.393  275.152   21.490   16.087   0.6649   16.552   0.6492 -0.4654007 0.9292619 
1 1 1  -15    2   35 o   3.5532   0.9370   9.8787   8.9307   10.263   12.623   9.4930   12.637   3.5820   1.3269   3.5244   1.3233 0.5759382E-01 1.873982 
1 1 1  -15    2   36 o   23.916   0.4694  574.812   22.447  591.897   31.830  557.907   31.661   24.271   0.6557   23.561   0.6719 0.7099895 0.9388324 
1 1 1  -15    2   37 o   16.088   0.4732  260.236   15.218  269.618   21.551  250.904   21.494   16.379   0.6579   15.798   0.6803 0.5813732 0.9463487 
1 1 1  -15    2   38 o   22.860   0.5943  522.996   25.306  538.844   45.157  515.740   30.554   23.075   0.9785   22.645   0.6746 0.4293308 1.188527 
1 1 1  -15    2   39 o   15.375   0.6381  240.189   17.996  235.792   32.608  242.115   21.581   15.239   1.0699   15.510   0.6957 -0.2706404 1.276189 
1 1 1  -15    2   40 o   5.4652   1.2217   29.931   15.799   44.027   22.095   15.182   22.601   6.3821   1.7004   4.5483   1.7547 1.833801 2.443437 
1 1 1  -15    2   41 o   7.5956   1.0400   58.727   15.800   58.727   15.800   0.0000   0.0000   7.5956   1.0400  ?   ?       ?      ? 
1 1 1  -15    2   42 o   10.274   1.1465  108.142   23.559  108.142   23.559   0.0000   0.0000   10.274   1.1465  ?   ?       ?      ? 
1 1 1  -15    2   43 o   3.2508   1.0030  -2.2052   12.292  -3.8867   16.963  -0.3456   17.839   3.1307   1.3823   3.3709   1.4538 -0.2402277 2.006044 
1 1 1  -15    2   44 o   30.312   0.6283  941.149   36.113  925.489   61.434  949.418   44.639   30.020   1.0232   30.604   0.7293 -0.5839005 1.256533 
1 1 1  -15    2   45 o   9.6761   0.6349   96.121   12.188   81.320   17.017  111.710   17.464   8.8940   0.9566   10.458   0.8350 -1.564207 1.269775 
1 1 1  -15    2   46 o   13.082   0.5475  174.640   14.323  173.034   20.360  176.213   20.152   13.020   0.7819   13.144   0.7666 -0.1242247 1.095004 
1 1 1  -15    2   47 o   3.3168   0.9396   5.5542   9.8534  -1.8651   14.109   12.617   13.767   2.8918   1.2693   3.7417   1.3858 -0.8498662 1.879251 
1 1 1  -15    2   48 o   21.361   0.4947  467.293   21.123  450.933   29.851  483.701   29.895   20.978   0.7115   21.744   0.6874 -0.7662544 0.9893201 
1 1 1  -15    2   49 o   9.4454   0.6346   93.383   11.988   93.178   17.001   93.586   16.906   9.4333   0.9011   9.4574   0.8938 -0.2405930E-01 1.269202 
1 1 1  -15    2   50 f   3.0672   0.8894   2.5774   9.3152  -7.0392   12.931   12.953   13.431   2.4801   1.1396   3.6542   1.3658 -1.174120 1.778749 
1 1 1  -15    2   51 o   8.2873   0.8009   73.762   12.890   83.679   21.365   68.087   16.163   8.6415   1.2362   7.9331   1.0187 0.7084084 1.601864 
1 1 1  -15    2   52 o   3.5468   1.0583   9.2670   12.062  -7.9060   27.210   13.467   13.457   3.4828   1.6188   3.6109   1.3635 -0.1281395 2.116517 
1 1 1  -15    3    1 o   19.590   0.5841  382.241   21.808  390.501   37.140  377.894   26.942   19.748   0.9404   19.432   0.6932 0.3152866 1.168265 
1 1 1  -15    3    2 o   51.214   0.8113  2595.68   78.992  2732.20  136.155  2526.41   96.982   52.201   1.3041   50.227   0.9654 1.974167 1.622610 
1 1 1  -15    3    3 o   51.289   0.8251  2643.64   79.858  2613.63  137.659  2658.86   98.042   51.051   1.3482   51.528   0.9514 -0.4765968 1.650102 
1 1 1  -15    3    4 o   9.7556   0.6480   91.206   12.230  111.463   20.734   80.397   15.145   10.550   0.9827   8.9615   0.8450 1.588196 1.296053 
1 1 1  -15    3    5 o   51.033   0.8119  2606.58   78.308  2619.03  135.155  2600.29   96.078   51.108   1.3222   50.958   0.9427 0.1497269 1.623897 
1 1 1  -15    3    6 o   11.724   0.5843  131.729   13.289  161.885   22.362  115.265   16.523   12.716   0.8793   10.731   0.7699 1.984631 1.168700 
1 1 1  -15    3    7 o   14.028   0.5670  196.732   15.136  197.709   25.752  196.217   18.709   14.052   0.9163   14.003   0.6680 0.4904938E-01 1.133943 
1 1 1  -15    3    8 o   13.883   0.6369  192.926   17.681  198.016   25.217  188.004   24.797   14.064   0.8965   13.703   0.9048 0.3602829 1.273735 
1 1 1  -15    3    9 o   61.021   1.0521  3736.17  128.382  3669.39  181.762  3802.66  181.358   60.475   1.5028   61.567   1.4728 -1.092468 2.104196 
1 1 1  -15    3   10 o   42.928   0.8196  1847.05   70.344  1790.48   99.623  1903.30   99.339   42.271   1.1784   43.585   1.1396 -1.314243 1.639297 
1 1 1  -15    3   11 o   24.176   0.6364  585.784   30.721  545.703   43.404  626.019   43.487   23.346   0.9296   25.007   0.8695 -1.660986 1.272864 
1 1 1  -15    3   12 o   81.660   1.8800  6701.30  307.036  6701.30  307.036   0.0000   0.0000   81.660   1.8800  ?   ?       ?      ? 
1 1 1  -15    3   13 f   20.119   0.6159  404.996   24.784  404.996   24.784   0.0000   0.0000   20.119   0.6159  ?   ?       ?      ? 
1 1 1  -15    3   14 f   80.122   1.3016  6436.54  208.577  6436.54  208.577   0.0000   0.0000   80.122   1.3016  ?   ?       ?      ? 
1 1 1  -15    3   15 o   37.493   0.7483  1407.04   56.113  1407.04   56.113   0.0000   0.0000   37.493   0.7483  ?   ?       ?      ? 
1 1 1  -15    3   16 o   64.521   1.0968  4180.60  141.520  4104.70  199.835  4256.96  200.447   63.931   1.5629   65.110   1.5393 -1.179111 2.193629 
1 1 1  -15    3   17 o   47.980   0.8818  2309.19   84.576  2387.27  119.359  2230.45  119.860   48.797   1.2230   47.162   1.2707 1.634811 1.763668 
1 1 1  -15    3   18 o   84.013   1.1748  7067.37  186.303  7173.76  323.032  7014.34  228.051   84.416   1.9133   83.610   1.3638 0.8063965 2.349629 
1 1 1  -15    3   19 o   54.427   0.8254  2964.06   84.715  2991.14  147.013  2950.60  103.655   54.587   1.3466   54.267   0.9550 0.3197212 1.650890 
1 1 1  -15    3   20 o   78.152   1.1090  6142.42  163.294  6136.30  283.068  6145.47  199.910   78.052   1.8133   78.253   1.2773 -0.2001801 2.218045 
1 1 1  -15    3   21 f   45.471   0.5931  2071.45   53.932  2109.10   76.148  2033.55   76.394   45.887   0.8297   45.056   0.8478 0.8309822 1.186248 
1 1 1  -15    3   22 o   21.346   0.4374  456.180   18.670  461.121   26.195  451.078   26.616   21.463   0.6102   21.228   0.6269 0.2355881 0.8748665 
1 1 1  -15    3   23 o   46.105   0.5989  2130.10   55.221  2114.69   78.001  2145.59   78.188   45.937   0.8490   46.272   0.8449 -0.3349686 1.197744 
1 1 1  -15    3   24 f   65.100   0.7745  4257.23  100.838  4256.76  142.496  4257.70  142.716   65.097   1.0945   65.103   1.0961 -0.6752014E-02 1.548964 
1 1 1  -15    3   25 o   15.717   0.4453  247.460   13.994  250.845   19.715  244.022   19.866   15.825   0.6229   15.608   0.6364 0.2172585 0.8905098 
1 1 1  -15    3   26 o   39.255   0.5445  1545.37   42.738  1513.28   60.407  1577.53   60.474   38.846   0.7775   39.664   0.7623 -0.8182678 1.088902 
1 1 1  -15    3   27 o   27.857   0.4681  778.088   26.069  804.946   36.878  751.263   36.855   28.338   0.6507   27.375   0.6732 0.9635258 0.9362240 
1 1 1  -15    3   28 f   14.722   0.4555  217.330   13.409  221.129   18.925  213.500   19.001   14.852   0.6371   14.592   0.6511 0.2592716 0.9109265 
1 1 1  -15    3   29 o   27.413   0.4707  753.649   25.804  745.725   36.330  761.715   36.656   27.267   0.6662   27.558   0.6651 -0.2909279 0.9413373 
1 1 1  -15    3   30 o   24.210   0.4578  587.888   22.147  555.068   31.154  621.422   31.491   23.525   0.6621   24.895   0.6325 -1.369665 0.9156775 
1 1 1  -15    3   31 o   9.3466   0.5642   87.908   10.533   92.461   14.822   83.265   14.970   9.5928   0.7726   9.1004   0.8225 0.4924412 1.128425 
1 1 1  -15    3   32 o   12.519   0.4951  157.612   12.356  142.411   17.412  173.033   17.537   11.908   0.7311   13.131   0.6678 -1.222665 0.9901566 
1 1 1  -15    3   33 o   31.546   0.5009  999.528   31.601  993.509   44.656  1005.57   44.725   31.451   0.7099   31.642   0.7067 -0.1908913 1.001743 
1 1 1  -15    3   34 o   26.817   0.4765  722.603   25.551  734.214   35.974  710.781   36.298   27.036   0.6653   26.598   0.6823 0.4380226 0.9530008 
1 1 1  -15    3   35 o   18.002   0.4631  325.614   16.670  334.074   23.590  317.175   23.560   18.237   0.6468   17.767   0.6630 0.4692688 0.9262472 
1 1 1  -15    3   36 o   26.928   0.4813  728.881   25.924  731.164   36.671  726.600   36.652   26.971   0.6798   26.886   0.6816 0.8467102E-01 0.9626963 
1 1 1  -15    3   37 o   17.655   0.4689  313.289   16.554  314.053   23.284  312.508   23.540   17.677   0.6586   17.632   0.6675 0.4473305E-01 0.9377164 
1 1 1  -15    3   38 o   17.596   0.6276  326.901   20.061  277.068   35.455  350.369   24.331   16.524   1.0728   18.668   0.6517 -2.143312 1.255230 
1 1 1  -15    3   39 o   16.084   0.6327  263.109   18.640  257.397   33.836  265.598   22.335   15.923   1.0625   16.245   0.6874 -0.3227186 1.265482 
1 1 1  -15    3   40 o   5.3511   1.7635   29.086   21.888   29.086   21.888   0.0000   0.0000   5.3511   1.7635  ?   ?       ?      ? 
1 1 1  -15    3   41 o   8.7138   0.9316   77.036   16.236   77.036   16.236   0.0000   0.0000   8.7138   0.9316  ?   ?       ?      ? 
1 1 1  -15    3   42 f   5.1808   1.3528   28.779   14.168   28.779   14.168   0.0000   0.0000   5.1808   1.3528  ?   ?       ?      ? 
1 1 1  -15    3   43 o   19.505   0.6641  388.362   25.901  380.820   36.815  395.755   36.447   19.312   0.9532   19.699   0.9251 -0.3868504 1.328292 
1 1 1  -15    3   44 o   3.4788   1.0110   5.3694   11.249  -1.4581   18.744   9.2121   14.062   3.3903   1.4761   3.5673   1.3819 -0.1770265 2.022055 
1 1 1  -15    3   45 o   8.8992   0.8433   87.497   13.525   71.002   22.455   96.887   16.942   8.0690   1.4445   9.7295   0.8707 -1.660420 1.686590 
1 1 1  -15    3   46 o   4.0528   0.9812   15.383   10.178   5.8685   14.548   24.506   14.245   3.3655   1.3716   4.7400   1.4034 -1.374492 1.962385 
1 1 1  -15    3   47 o   8.4421   0.8027   73.553   13.084   80.418   21.887   69.736   16.321   8.6951   1.2586   8.1890   0.9965 0.5060940 1.605319 
1 1 1  -15    3   48 o   14.916   0.6064  227.634   17.423  242.266   29.171  219.519   21.724   15.218   0.9584   14.615   0.7432 0.6030626 1.212838 
1 1 1  -15    3   49 o   5.0201   0.9097   29.614   11.165   3.7025   17.628   46.973   14.428   3.4121   1.4578   6.6281   1.0884 -3.215986 1.819326 
1 1 1  -15    3   50 o   10.512   0.7055  118.724   14.194  115.393   23.486  120.642   17.816   10.292   1.1410   10.733   0.8300 -0.4409838 1.410941 
1 1 1  -15    3   51 o   4.1677   1.1519   17.727   12.402   13.793   27.755   18.708   13.863   4.2704   1.8270   4.0649   1.4035 0.2054925 2.303887 
1 1 1  -15    4    1 o   36.995   0.7026  1391.69   48.797  1308.28   83.866  1434.38   59.999   36.134   1.1605   37.855   0.7925 -1.721695 1.405266 
1 1 1  -15    4    2 o   21.985   0.5938  487.585   24.759  471.959   42.019  495.896   30.644   21.709   0.9678   22.261   0.6883 -0.5514927 1.187566 
1 1 1  -15    4    3 o   35.947   0.6761  1298.17   45.939  1281.17   78.914  1306.89   56.499   35.761   1.1034   36.134   0.7818 -0.3736877 1.352263 
1 1 1  -15    4    4 o   4.6767   0.9782   21.896   9.4382   22.790   16.220   21.439   11.605   4.8010   1.5128   4.5524   1.2407 0.2485490 1.956488 
1 1 1  -15    4    5 o   97.685   1.3922  9723.63  254.734  9228.88  440.624  9971.99  312.192   95.692   2.3023   99.679   1.5660 -3.986946 2.784408 
1 1 1  -15    4    6 o   45.239   0.7508  2049.52   64.160  2051.48  110.752  2048.52   78.713   45.244   1.2240   45.235   0.8700 0.8075714E-02 1.501677 
1 1 1  -15    4    7 o   28.854   0.6000  832.799   32.743  835.379   56.413  831.489   40.210   28.883   0.9766   28.825   0.6975 0.5748177E-01 1.200080 
1 1 1  -15    4    8 o   9.7438   0.6249   94.344   11.683   97.531   19.652   92.603   14.530   9.8686   0.9957   9.6190   0.7553 0.2495918 1.249705 
1 1 1  -15    4    9 o   67.379   1.1375  4557.27  153.282  4538.82  217.047  4575.62  216.501   67.242   1.6139   67.515   1.6033 -0.2737350 2.274967 
1 1 1  -15    4   10 o   14.865   0.6330  221.402   18.788  236.865   26.647  206.115   26.494   15.382   0.8662   14.348   0.9233 1.034215 1.265974 
1 1 1  -15    4   11 o   64.148   1.0871  4128.68  139.471  4170.48  197.537  4087.12  196.949   64.473   1.5319   63.824   1.5429 0.6490822 2.174261 
1 1 1  -15    4   12 o   10.167   0.6883  103.434   13.996  103.434   13.996   0.0000   0.0000   10.167   0.6883  ?   ?       ?      ? 
1 1 1  -15    4   13 o   36.552   0.7454  1337.16   54.490  1337.16   54.490   0.0000   0.0000   36.552   0.7454  ?   ?       ?      ? 
1 1 1  -15    4   14 o   38.085   0.7556  1451.85   57.553  1451.85   57.553   0.0000   0.0000   38.085   0.7556  ?   ?       ?      ? 
1 1 1  -15    4   15 o  116.763   1.8374 13713.03  429.078 13713.03  429.078   0.0000   0.0000  116.763   1.8374  ?   ?       ?      ? 
1 1 1  -15    4   16 o   28.544   0.6664  815.414   38.043  815.414   38.043   0.0000   0.0000   28.544   0.6664  ?   ?       ?      ? 
1 1 1  -15    4   17 o   70.997   1.1842  5065.22  168.148  5086.74  237.344  5043.54  238.252   71.150   1.6679   70.845   1.6815 0.3055573 2.368416 
1 1 1  -15    4   18 f   24.813   0.5593  612.252   26.201  629.136   45.561  603.909   32.026   25.063   0.9089   24.564   0.6519 0.4980793 1.118536 
1 1 1  -15    4   19 o   27.616   0.5732  766.002   29.804  756.888   51.603  770.564   36.510   27.485   0.9387   27.746   0.6579 -0.2605991 1.146338 
1 1 1  -15    4   20 o   37.466   0.6537  1412.88   46.089  1387.11   79.750  1425.81   56.474   37.196   1.0720   37.736   0.7483 -0.5401649 1.307350 
1 1 1  -15    4   21 o   23.278   0.5488  548.224   23.989  526.299   41.435  559.277   29.421   22.918   0.9040   23.638   0.6223 -0.7197876 1.097504 
1 1 1  -15    4   22 o   57.211   0.6985  3281.48   79.915  3224.68  112.888  3338.53  113.146   56.713   0.9953   57.708   0.9803 -0.9947014 1.396988 
1 1 1  -15    4   23 o   27.600   0.4629  763.321   25.529  724.922   36.122  801.642   36.085   26.905   0.6713   28.295   0.6376 -1.389879 0.9258561 
1 1 1  -15    4   24 o   24.158   0.4476  584.484   21.620  565.507   30.443  603.795   30.709   23.761   0.6406   24.554   0.6253 -0.7921371 0.8952165 
1 1 1  -15    4   25 o   63.344   0.7588  4032.19   96.119  3962.74  135.761  4102.00  136.106   62.795   1.0810   63.893   1.0651 -1.098476 1.517555 
1 1 1  -15    4   26 o   19.202   0.4433  370.268   16.969  404.165   23.981  336.280   24.014   20.086   0.5970   18.319   0.6555 1.767670 0.8865552 
1 1 1  -15    4   27 o   16.879   0.4440  285.562   14.983  275.542   21.116  295.722   21.262   16.580   0.6368   17.178   0.6189 -0.5975323 0.8879898 
1 1 1  -15    4   28 o   44.665   0.5916  2003.81   52.844  2005.23   74.640  2002.39   74.825   44.681   0.8353   44.649   0.8379 0.3225708E-01 1.183123 
1 1 1  -15    4   29 o   13.005   0.4735  169.724   12.307  176.982   17.383  162.430   17.427   13.284   0.6543   12.725   0.6848 0.5595827 0.9470837 
1 1 1  -15    4   30 o   7.4140   0.6298   55.357   9.3173   59.495   13.159   51.197   13.194   7.6939   0.8552   7.1342   0.9247 0.5597048 1.259532 
1 1 1  -15    4   31 o   31.710   0.4973  1009.79   31.531  1031.28   44.527  988.169   44.656   32.050   0.6947   31.370   0.7118 0.6801701 0.9945626 
1 1 1  -15    4   32 o   11.115   0.5184  124.313   11.499  118.251   16.535  129.989   16.001   10.850   0.7620   11.379   0.7031 -0.5295877 1.036823 
1 1 1  -15    4   33 o   7.5648   0.6549   58.374   9.7694   68.116   13.634   48.094   14.005   8.2273   0.8286   6.9024   1.0145 1.324922 1.309887 
1 1 1  -15    4   34 o   16.177   0.4639  262.813   14.996  249.139   21.051  276.903   21.368   15.748   0.6683   16.605   0.6434 -0.8570814 0.9277121 
1 1 1  -15    4   35 o   14.118   0.4814  200.245   13.591  195.187   19.039  205.502   19.407   13.936   0.6831   14.300   0.6786 -0.3639822 0.9628696 
1 1 1  -15    4   36 f   18.888   0.4604  358.467   17.390  354.889   24.598  362.042   24.587   18.793   0.6544   18.983   0.6476 -0.1893845 0.9207035 
1 1 1  -15    4   37 o   27.441   0.6006  754.405   30.873  773.567   54.452  745.327   37.480   27.657   0.9844   27.225   0.6883 0.4315014 1.201198 
1 1 1  -15    4   38 o   11.296   0.6995  126.373   14.579  136.654   26.762  122.035   17.385   11.590   1.1545   11.002   0.7900 0.5874882 1.398981 
1 1 1  -15    4   39 o   17.861   0.6145  324.241   20.224  317.284   36.334  327.364   24.343   17.685   1.0273   18.037   0.6748 -0.3520412 1.229074 
1 1 1  -15    4   40 f   11.491   0.7857  133.309   18.057  133.309   18.057   0.0000   0.0000   11.491   0.7857  ?   ?       ?      ? 
1 1 1  -15    4   41 o   12.647   0.9964  162.669   25.204  162.669   25.204   0.0000   0.0000   12.647   0.9964  ?   ?       ?      ? 
1 1 1  -15    4   42 o   6.2963   1.2617   42.207   15.334   42.207   15.334   0.0000   0.0000   6.2963   1.2617  ?   ?       ?      ? 
1 1 1  -15    4   43 o   10.142   0.7433  111.416   14.034   86.267   22.912  126.517   17.754   9.1193   1.2562   11.165   0.7951 -2.045456 1.486678 
1 1 1  -15    4   44 o   6.8930   0.9685   49.664   12.472   58.342   20.986   44.926   15.507   7.3122   1.4857   6.4739   1.2428 0.8383484 1.936998 
1 1 1  -15    4   45 o   7.6688   0.8270   60.027   12.441   68.059   20.058   55.005   15.861   8.0558   1.2450   7.2819   1.0891 0.7738457 1.654092 
1 1 1  -15    4   46 o   7.8354   0.8206   64.019   12.497   65.488   20.266   63.119   15.875   7.8666   1.2881   7.8043   1.0171 0.6229877E-01 1.641227 
1 1 1  -15    4   47 o   15.729   0.5954  254.431   18.049  255.270   29.776  253.944   22.693   15.690   0.9489   15.769   0.7195 -0.7906914E-01 1.190861 
1 1 1  -15    4   48 o   17.191   0.6069  310.555   19.804  294.107   33.196  319.644   24.676   16.726   0.9923   17.656   0.6988 -0.9294262 1.213706 
1 1 1  -15    4   49 o   4.7465   0.8907   23.876   10.168   44.636   14.519   3.8918   14.245   6.3406   1.1886   3.1524   1.3270 3.188200 1.781496 
1 1 1  -15    4   50 o   2.5017   0.8090  -6.1869   9.0879  -8.1144   13.154  -4.4264   12.571   2.4561   1.1360   2.5473   1.1522 -0.9119844E-01 1.618078 
1 1 1  -15    4   51 o   3.5537   0.9142   8.6630   10.565 -16.3503   16.871   24.797   13.550   2.5372   1.2082   4.5701   1.3723 -2.032894 1.828389 
1 1 1  -15    5    1 o   41.080   0.7153  1667.81   55.899  1761.68   96.292  1620.10   68.651   41.932   1.1482   40.229   0.8532 1.702900 1.430517 
1 1 1  -15    5    2 o  100.546   1.4050 10181.26  266.333 10128.04  460.546 10208.01  326.458  100.251   2.2970  100.841   1.6187 -0.5902023 2.810014 
1 1 1  -15    5    3 o   50.394   0.8106  2537.93   77.255  2564.42  133.311  2524.53   94.796   50.576   1.3179   50.212   0.9440 0.3638916 1.621110 
1 1 1  -15    5    4 o   17.601   0.5822  313.367   19.309  300.157   33.113  320.173   23.768   17.313   0.9563   17.888   0.6644 -0.5741520 1.164411 
1 1 1  -15    5    5 o   78.749   1.1165  6160.82  166.728  6421.66  288.253  6029.68  204.387   79.945   1.8028   77.553   1.3177 2.392784 2.233059 
1 1 1  -15    5    6 o   33.470   0.6513  1132.52   40.994  1089.29   70.666  1154.45   50.328   32.977   1.0715   33.964   0.7409 -0.9868431 1.302675 
1 1 1  -15    5    7 o   32.405   0.6155  1031.61   38.056  1115.70   65.480  988.729   46.765   33.378   0.9809   31.431   0.7439 1.947144 1.231069 
1 1 1  -15    5    8 o   30.905   0.6208  965.187   36.187  928.912   62.022  983.909   44.557   30.455   1.0183   31.356   0.7105 -0.9008484 1.241646 
1 1 1  -15    5    9 o   57.776   0.8775  3348.94   95.755  3335.18  165.102  3355.92  117.544   57.665   1.4316   57.887   1.0153 -0.2217407 1.755038 
1 1 1  -15    5   10 o   53.502   0.9482  2869.66  101.461  2874.85  143.819  2864.52  143.158   53.550   1.3429   53.454   1.3391 0.9596634E-01 1.896423 
1 1 1  -15    5   11 o   13.673   0.6541  187.052   17.887  187.052   17.887   0.0000   0.0000   13.673   0.6541  ?   ?       ?      ? 
1 1 1  -15    5   12 o   39.033   0.7743  1524.92   60.445  1524.92   60.445   0.0000   0.0000   39.033   0.7743  ?   ?       ?      ? 
1 1 1  -15    5   13 o   28.122   0.6664  791.402   37.482  791.402   37.482   0.0000   0.0000   28.122   0.6664  ?   ?       ?      ? 
1 1 1  -15    5   14 o   33.266   0.7081  1107.54   47.113  1107.54   47.113   0.0000   0.0000   33.266   0.7081  ?   ?       ?      ? 
1 1 1  -15    5   15 f   12.857   0.6465  165.420   16.624  165.420   16.624   0.0000   0.0000   12.857   0.6465  ?   ?       ?      ? 
1 1 1  -15    5   16 o   50.455   0.9033  2549.32   91.150  2549.32   91.150   0.0000   0.0000   50.455   0.9033  ?   ?       ?      ? 
1 1 1  -15    5   17 o   65.681   1.1041  4332.65  145.031  4372.40  205.910  4293.50  204.310   65.980   1.5604   65.382   1.5624 0.5983658 2.208178 
1 1 1  -15    5   18 o   33.992   0.6283  1166.65   40.138  1129.92   69.390  1185.12   49.206   33.577   1.0333   34.407   0.7150 -0.8300858 1.256568 
1 1 1  -15    5   19 o   5.4528   0.9660   27.004   10.431   47.333   18.068   16.842   12.775   6.7434   1.3860   4.1623   1.3459 2.581015 1.931950 
1 1 1  -15    5   20 o   57.186   0.8705  3312.85   93.404  3191.16  161.719  3373.77  114.418   56.354   1.4348   58.018   0.9861 -1.663662 1.741000 
1 1 1  -15    5   21 o   39.853   0.6592  1563.25   49.903  1681.92   86.578  1504.21   61.067   40.953   1.0571   38.753   0.7879 2.199345 1.318384 
1 1 1  -15    5   22 o   70.308   0.8235  4961.49  115.788  4867.96  163.536  5055.51  163.963   69.641   1.1741   70.974   1.1551 -1.333084 1.647058 
1 1 1  -15    5   23 o   22.240   0.4419  495.309   19.651  497.137   27.575  493.423   28.010   22.282   0.6188   22.198   0.6309 0.8396912E-01 0.8837237 
1 1 1  -15    5   24 o   23.721   0.4453  563.362   21.122  550.896   29.565  576.356   30.185   23.453   0.6303   23.989   0.6292 -0.5358829 0.8905823 
1 1 1  -15    5   25 o   66.231   0.7872  4410.53  104.277  4398.73  147.285  4422.39  147.657   66.142   1.1134   66.320   1.1132 -0.1776657 1.574459 
1 1 1  -15    5   26 o   60.537   0.7338  3685.13   88.839  3670.04  125.493  3700.30  125.781   60.412   1.0386   60.662   1.0367 -0.2491226 1.467514 
1 1 1  -15    5   27 o   32.611   0.4982  1066.69   32.488  1041.83   45.877  1091.69   46.012   32.229   0.7117   32.994   0.6973 -0.7641144 0.9963754 
1 1 1  -15    5   28 o   22.583   0.4500  511.382   20.325  514.770   28.659  507.953   28.830   22.659   0.6324   22.507   0.6405 0.1512890 0.9000679 
1 1 1  -15    5   29 o   10.198   0.5259  104.502   10.701  113.389   15.185   95.735   15.082   10.631   0.7142   9.7653   0.7723 0.8653316 1.051879 
1 1 1  -15    5   30 o   19.776   0.4491  392.219   17.756  378.557   24.991  406.145   25.232   19.427   0.6432   20.124   0.6269 -0.6969662 0.8981774 
1 1 1  -15    5   31 o   34.198   0.5147  1174.77   35.195  1141.28   49.615  1208.69   49.932   33.706   0.7360   34.691   0.7197 -0.9845848 1.029381 
1 1 1  -15    5   32 o   16.815   0.4565  283.636   15.352  282.906   21.625  284.378   21.799   16.793   0.6439   16.836   0.6474 -0.4335213E-01 0.9130463 
1 1 1  -15    5   33 o   19.833   0.4528  395.358   17.935  418.408   25.319  372.144   25.409   20.417   0.6200   19.250   0.6600 1.166611 0.9055508 
1 1 1  -15    5   34 o   12.231   0.5019  150.438   12.272  153.498   17.214  147.275   17.498   12.359   0.6965   12.103   0.7229 0.2554531 1.003803 
1 1 1  -15    5   35 o   5.7785   0.8285   36.795   9.6927   13.466   13.900   58.876   13.523   3.9166   1.4010   7.6404   0.8850 -3.723729 1.657080 
1 1 1  -15    5   36 o   31.305   0.5041  985.919   31.552  1015.33   44.592  956.426   44.650   31.776   0.7017   30.835   0.7240 0.9411068 1.008237 
1 1 1  -15    5   37 o   5.2671   1.0758   29.781   11.496   23.801   21.361   32.220   13.640   5.0167   1.7416   5.5175   1.2633 -0.5007634 2.151549 
1 1 1  -15    5   38 o   3.4840   1.0153   4.7909   10.800   2.0505   19.538   5.9966   12.959   3.6715   1.5503   3.2964   1.3116 0.3751085 2.030701 
1 1 1  -15    5   39 o   8.6446   0.8061   74.288   13.058   81.316   23.341   71.086   15.755   8.9102   1.3098   8.3791   0.9401 0.5310831 1.612257 
1 1 1  -15    5   40 o   17.353   0.6502  305.158   22.561  299.459   31.922  310.845   31.889   17.189   0.9286   17.517   0.9102 -0.3283291 1.300310 
1 1 1  -15    5   41 o   24.443   0.9494  606.882   46.412  606.882   46.412   0.0000   0.0000   24.443   0.9494  ?   ?       ?      ? 
1 1 1  -15    5   42 o   14.200   0.9995  205.700   28.386  205.700   28.386   0.0000   0.0000   14.200   0.9995  ?   ?       ?      ? 
1 1 1  -15    5   43 o   3.6040   1.0766  -3.4078   13.514 -14.4191   17.037   15.274   22.192   2.7380   1.2754   4.4701   1.7348 -1.732150 2.153172 
1 1 1  -15    5   44 o   6.2483   1.0333   43.366   12.316   39.899   20.677   45.272   15.333   5.9949   1.6651   6.5017   1.2241 -0.5068254 2.066642 
1 1 1  -15    5   45 o   8.3042   0.7828   69.068   12.739   85.541   20.701   59.027   16.162   9.0622   1.1421   7.5462   1.0709 1.516075 1.565659 
1 1 1  -15    5   46 o   11.492   0.6508  132.772   14.613  151.582   23.879  121.509   18.478   12.102   0.9866   10.883   0.8489 1.218896 1.301530 
1 1 1  -15    5   47 o   8.8284   0.6648   81.245   11.571   65.289   16.182   97.941   16.553   7.9074   1.0232   9.7494   0.8489 -1.842039 1.329539 
1 1 1  -15    5   48 o   9.3584   0.6380   91.563   11.921   86.344   16.946   96.676   16.774   9.0803   0.9331   9.6365   0.8703 -0.5562277 1.275998 
1 1 1  -15    5   49 o   4.2377   0.9469   18.651   9.9752   5.6596   14.182   31.372   14.033   3.2448   1.3418   5.2306   1.3365 -1.985834 1.893829 
1 1 1  -15    5   50 o   13.015   0.5497  177.082   14.283  168.294   20.404  185.526   20.000   12.678   0.8047   13.351   0.7490 -0.6733913 1.099331 
1 1 1  -15    5   51 o   2.8529   0.8978  -1.1268   10.171  -3.3176   16.254   0.2831   13.040   2.9137   1.3148   2.7921   1.2230 0.1216173 1.795682 
1 1 1  -15    6    1 o   62.471   0.9630  3948.50  113.103  3808.90  195.151  4019.11  138.790   61.602   1.5840   63.340   1.0956 -1.737965 1.925935 
1 1 1  -15    6    2 o   36.973   0.6850  1366.24   47.967  1377.23   82.508  1360.62   58.953   37.077   1.1127   36.869   0.7995 0.2079430 1.370098 
1 1 1  -15    6    3 o   67.402   0.9957  4537.69  126.947  4613.43  219.314  4499.52  155.679   67.792   1.6176   67.012   1.1616 0.7798615 1.991418 
1 1 1  -15    6    4 o   46.508   0.7755  2175.21   68.021  2141.35  117.289  2192.37   83.497   46.220   1.2688   46.795   0.8922 -0.5754204 1.551075 
1 1 1  -15    6    5 o   6.9918   0.8138   46.906   10.805   60.745   18.432   39.661   13.337   7.7859   1.1837   6.1976   1.1170 1.588253 1.627541 
1 1 1  -15    6    6 o   38.057   0.6823  1453.14   49.070  1441.80   84.433  1458.93   60.299   37.936   1.1128   38.178   0.7897 -0.2419167 1.364548 
1 1 1  -15    6    7 o   4.7632   0.9818   22.928   9.6672   23.559   16.086   22.571   12.095   4.8575   1.5026   4.6690   1.2642 0.1884432 1.963693 
1 1 1  -15    6    8 f   54.915   0.8646  3064.13   89.015  2899.43  153.639  3147.35  109.214   53.767   1.4287   56.063   0.9740 -2.295582 1.729168 
1 1 1  -15    6    9 o   24.642   0.5543  593.209   26.169  657.380   44.831  560.044   32.229   25.626   0.8747   23.658   0.6812 1.968132 1.108659 
1 1 1  -15    6   10 o   18.868   0.6371  356.171   23.983  353.021   32.737  359.820   35.234   18.779   0.8717   18.957   0.9293 -0.1785908 1.274111 
1 1 1  -15    6   11 o   39.076   0.7778  1528.24   60.789  1528.24   60.789   0.0000   0.0000   39.076   0.7778  ?   ?       ?      ? 
1 1 1  -15    6   12 o   20.414   0.6221  416.998   25.401  416.998   25.401   0.0000   0.0000   20.414   0.6221  ?   ?       ?      ? 
1 1 1  -15    6   13 f   12.746   0.6494  162.570   16.555  162.570   16.555   0.0000   0.0000   12.746   0.6494  ?   ?       ?      ? 
1 1 1  -15    6   14 o   43.420   0.8188  1887.54   71.109  1887.54   71.109   0.0000   0.0000   43.420   0.8188  ?   ?       ?      ? 
1 1 1  -15    6   15 o   80.851   1.3129  6556.52  212.307  6556.52  212.307   0.0000   0.0000   80.851   1.3129  ?   ?       ?      ? 
1 1 1  -15    6   16 f   9.1528   0.7078   89.580   11.545   98.105   13.924   70.831   20.651   9.9005   0.7032   8.4051   1.2285 1.495446 1.415513 
1 1 1  -15    6   17 o   39.980   0.6755  1614.29   50.746  1640.27   62.209  1562.63   87.734   40.477   0.7684   39.482   1.1111 0.9943542 1.350907 
1 1 1  -15    6   18 o   57.318   0.8551  3274.69   92.688  3360.39  160.546  3231.84  113.516   57.849   1.3876   56.788   0.9995 1.060684 1.710109 
1 1 1  -15    6   19 o   92.803   1.3017  8717.82  227.141  8558.76  393.423  8797.35  278.189   92.044   2.1372   93.563   1.4866 -1.519081 2.603372 
1 1 1  -15    6   20 o   34.777   0.6268  1212.14   41.083  1210.82   71.204  1212.80   50.300   34.752   1.0245   34.803   0.7226 -0.5102539E-01 1.253695 
1 1 1  -15    6   21 o   23.762   0.5573  571.119   24.871  549.175   42.980  582.167   30.496   23.409   0.9180   24.116   0.6323 -0.7066422 1.114699 
1 1 1  -15    6   22 o   25.901   0.5803  691.617   27.924  617.918   48.242  728.753   34.244   24.823   0.9717   26.979   0.6346 -2.156200 1.160613 
1 1 1  -15    6   23 o   51.580   0.6475  2669.00   66.796  2668.56   94.265  2669.43   94.664   51.576   0.9138   51.584   0.9176 -0.7751465E-02 1.295003 
1 1 1  -15    6   24 o   4.6110   0.8820   22.194   8.3687   24.745   11.516   19.339   12.182   4.8643   1.1929   4.3578   1.2995 0.5064721 1.764028 
1 1 1  -15    6   25 o   54.169   0.6727  2946.75   72.869  2886.09  102.813  3007.99  103.294   53.607   0.9589   54.731   0.9437 -1.124077 1.345382 
1 1 1  -15    6   26 o   2.8968   0.8068  -0.6152   7.9442 -13.2353   11.132   12.484   11.341   2.1041   0.9959   3.6895   1.2697 -1.585427 1.613691 
1 1 1  -15    6   27 o   31.780   0.4938  1013.04   31.381  1021.09   44.228  1004.88   44.533   31.908   0.6931   31.652   0.7035 0.2557621 0.9875268 
1 1 1  -15    6   28 o   41.729   0.5684  1749.45   47.404  1668.94   66.882  1830.71   67.197   40.760   0.8204   42.698   0.7869 -1.937504 1.136793 
1 1 1  -15    6   29 f   8.0450   0.6008   65.306   9.6190   58.391   13.704   72.022   13.505   7.6211   0.8991   8.4688   0.7973 -0.8477249 1.201693 
1 1 1  -15    6   30 o   23.897   0.4572  572.883   21.852  570.058   30.791  575.750   31.018   23.838   0.6459   23.956   0.6474 -0.1185360 0.9144650 
1 1 1  -15    6   31 o   13.771   0.4676  190.408   12.872  195.454   18.115  185.261   18.294   13.956   0.6490   13.585   0.6733 0.3705988 0.9351785 
1 1 1  -15    6   32 o   5.5372   0.8384   32.316   9.0067   35.640   12.540   28.775   12.945   5.8462   1.1132   5.2282   1.2541 0.6179967 1.676850 
1 1 1  -15    6   33 o   36.443   0.5345  1335.80   38.950  1309.82   54.996  1361.94   55.172   36.086   0.7620   36.800   0.7496 -0.7144775 1.068908 
1 1 1  -15    6   34 o   22.624   0.4641  514.344   20.987  495.771   29.681  532.914   29.679   22.214   0.6681   23.035   0.6442 -0.8208675 0.9281045 
1 1 1  -15    6   35 o   16.477   0.4651  272.787   15.327  275.015   21.767  270.597   21.585   16.544   0.6579   16.411   0.6577 0.1334229 0.9302067 
1 1 1  -15    6   36 o   21.340   0.5903  463.915   23.361  445.670   41.294  472.503   28.330   20.995   0.9834   21.684   0.6532 -0.6892891 1.180608 
1 1 1  -15    6   37 o   13.424   0.6997  181.269   18.784   0.0000   0.0000  181.269   18.784  ?   ?    13.424   0.6997      ?      ? 
1 1 1  -15    6   38 o   6.7914   1.0778   46.834   14.639   0.0000   0.0000   46.834   14.639  ?   ?    6.7914   1.0778      ?      ? 
1 1 1  -15    6   39 o   27.269   0.6789  754.130   37.003  730.297   52.612  777.458   52.052   26.834   0.9803   27.703   0.9395 -0.8687096 1.357795 
1 1 1  -15    6   40 o   29.106   0.6927  860.297   40.316  844.323   57.095  876.183   56.938   28.832   0.9901   29.380   0.9690 -0.5485497 1.385379 
1 1 1  -15    6   41 o   7.1640   1.4385   54.945   19.895   54.945   19.895   0.0000   0.0000   7.1640   1.4385  ?   ?       ?      ? 
1 1 1  -15    6   42 o   11.395   0.7585  136.321   15.499  140.921   18.445  125.268   28.590   11.794   0.7819   10.996   1.3000 0.7983475 1.517017 
1 1 1  -15    6   43 o   14.721   0.6571  217.985   17.714  213.087   21.066  229.806   32.728   14.503   0.7263   14.939   1.0954 -0.4358540 1.314288 
1 1 1  -15    6   44 o   12.477   0.6659  162.600   15.673  149.954   26.445  169.447   19.458   12.041   1.0982   12.913   0.7534 -0.8726635 1.331769 
1 1 1  -15    6   45 o   14.223   0.6421  213.428   17.126  189.809   28.908  226.202   21.259   13.529   1.0684   14.918   0.7125 -1.388704 1.284172 
1 1 1  -15    6   46 o   19.297   0.5786  377.460   21.499  396.938   35.955  366.621   26.823   19.621   0.9162   18.973   0.7069 0.6480827 1.157232 
1 1 1  -15    6   47 o   15.733   0.5094  253.238   16.024  247.193   22.738  259.203   22.586   15.541   0.7315   15.925   0.7091 -0.3840809 1.018816 
1 1 1  -15    6   48 o   4.7476   0.8026   22.705   9.8971  -4.2792   14.211   48.123   13.792   2.7530   1.2370   6.7422   1.0228 -3.989217 1.605110 
1 1 1  -15    6   49 o   10.242   0.5936  109.392   12.150  103.984   16.985  115.059   17.388   9.9764   0.8513   10.507   0.8275 -0.5302801 1.187158 
1 1 1  -15    6   50 o   2.9530   0.9107  -5.2781   10.289   11.798   16.898 -15.3369   12.970   3.7268   1.4927   2.1793   1.0436 1.547525 1.821333 
1 1 1  -15    6   51 o   5.9115   0.9590   43.898   11.448   28.901   18.021   54.044   14.823   4.8076   1.6009   7.0154   1.0564 -2.207748 1.918087 
1 1 1  -15    7    1 o   26.009   0.6241  684.310   30.552  655.977   52.527  698.796   37.559   25.592   1.0262   26.425   0.7107 -0.8326263 1.248279 
1 1 1  -15    7    2 o   43.346   0.7502  1891.60   61.396  1852.53  105.492  1911.60   75.500   42.994   1.2268   43.698   0.8639 -0.7043228 1.500461 
1 1 1  -15    7    3 o   85.123   1.2243  7314.96  196.115  7166.20  339.077  7389.73  240.405   84.405   2.0086   85.840   1.4003 -1.435890 2.448564 
1 1 1  -15    7    4 o   19.295   0.5727  364.086   21.177  402.070   36.224  344.362   26.103   20.040   0.9038   18.550   0.7036 1.489454 1.145369 
1 1 1  -15    7    5 o   45.943   0.7615  2104.52   66.238  2144.71  114.310  2084.21   81.273   46.260   1.2355   45.627   0.8906 0.6328735 1.523073 
1 1 1  -15    7    6 o   33.016   0.6340  1081.27   39.773  1123.11   68.426  1059.93   48.878   33.488   1.0217   32.543   0.7510 0.9443359 1.267962 
1 1 1  -15    7    7 o   33.269   0.6302  1098.67   39.829  1137.87   68.511  1078.66   48.952   33.708   1.0163   32.830   0.7455 0.8777428 1.260392 
1 1 1  -15    7    8 o   22.075   0.5672  490.611   23.662  478.940   40.543  496.639   29.139   21.872   0.9268   22.279   0.6540 -0.4071712 1.134334 
1 1 1  -15    7    9 o   62.629   1.0863  3937.21  136.002  4018.84  190.858  3853.01  193.849   63.292   1.5077   61.965   1.5642 1.327175 2.172542 
1 1 1  -15    7   10 o   9.8878   0.6639   96.063   12.141   93.223   14.511  102.689   22.165   9.6512   0.7518   10.125   1.0946 -0.4733744 1.327899 
1 1 1  -15    7   11 o   27.426   0.5947  752.114   30.264  750.615   36.506  755.408   54.118   27.388   0.6665   27.464   0.9853 -0.7584190E-01 1.189500 
1 1 1  -15    7   12 o   71.553   1.1891  5131.90  170.163  5131.90  170.163   0.0000   0.0000   71.553   1.1891  ?   ?       ?      ? 
1 1 1  -15    7   13 o   94.751   1.5151  9013.62  287.113  9013.62  287.113   0.0000   0.0000   94.751   1.5151  ?   ?       ?      ? 
1 1 1  -15    7   14 o   33.042   0.7046  1092.69   46.563  1092.69   46.563   0.0000   0.0000   33.042   0.7046  ?   ?       ?      ? 
1 1 1  -15    7   15 o   96.788   1.5404  9406.43  298.183  9406.43  298.183   0.0000   0.0000   96.788   1.5404  ?   ?       ?      ? 
1 1 1  -15    7   16 o   72.677   1.0334  5290.02  141.889  5263.13  173.931  5343.52  245.329   72.449   1.2004   72.905   1.6825 -0.4557800 2.066833 
1 1 1  -15    7   17 o   70.258   1.0034  4938.77  133.232  4901.17  163.282  5013.68  230.464   69.907   1.1678   70.608   1.6320 -0.7008057 2.006810 
1 1 1  -15    7   18 o   54.584   0.8283  2999.97   85.126  3023.07  104.321  2953.92  147.264   54.928   0.9496   54.240   1.3575 0.6877861 1.656687 
1 1 1  -15    7   19 o   30.931   0.6011  965.194   34.919  938.421   60.516  978.557   42.754   30.598   0.9889   31.264   0.6837 -0.6664734 1.202250 
1 1 1  -15    7   20 f   18.642   0.5405  352.473   18.987  334.663   32.483  361.715   23.400   18.275   0.8887   19.010   0.6155 -0.7342644 1.081024 
1 1 1  -15    7   21 o   17.879   0.5413  321.167   18.208  317.141   31.571  323.173   22.289   17.790   0.8874   17.968   0.6202 -0.1781521 1.082630 
1 1 1  -15    7   22 o   30.275   0.5908  921.599   33.660  910.467   58.330  927.157   41.215   30.125   0.9681   30.425   0.6773 -0.3000202 1.181542 
1 1 1  -15    7   23 o   46.555   0.6035  2173.57   56.195  2169.19   79.233  2177.99   79.712   46.508   0.8518   46.602   0.8552 -0.9367371E-01 1.207078 
1 1 1  -15    7   24 o   57.118   0.6992  3276.28   79.874  3271.36  112.763  3281.24  113.155   57.075   0.9878   57.160   0.9898 -0.8557892E-01 1.398410 
1 1 1  -15    7   25 o   8.8994   0.5553   79.883   9.7967   67.642   13.836   92.190   13.873   8.2098   0.8426   9.5889   0.7234 -1.379131 1.110571 
1 1 1  -15    7   26 o   67.673   0.8039  4613.73  108.799  4598.16  153.658  4629.39  154.074   67.558   1.1372   67.787   1.1364 -0.2293625 1.607734 
1 1 1  -15    7   27 o   54.662   0.6805  3005.59   74.390  2984.88  105.040  3026.44  105.367   54.472   0.9642   54.851   0.9605 -0.3791161 1.360935 
1 1 1  -15    7   28 o   10.034   0.5260  101.104   10.552  102.809   14.774   99.330   15.075   10.121   0.7299   9.9474   0.7578 0.1740942 1.052084 
1 1 1  -15    7   29 o   20.985   0.4471  441.561   18.763  436.686   26.470  446.484   26.601   20.868   0.6342   21.101   0.6303 -0.2331753 0.8941664 
1 1 1  -15    7   30 o   5.9263   0.7836   35.791   9.0450   43.879   13.413   29.045   12.249   6.5963   1.0167   5.2563   1.1926 1.339941 1.567122 
1 1 1  -15    7   31 o   23.785   0.4593  568.013   21.827  592.743   30.774  542.979   30.962   24.308   0.6330   23.261   0.6655 1.046633 0.9185002 
1 1 1  -15    7   32 o   10.901   0.5178  119.451   11.270  128.360   16.038  110.763   15.839   11.304   0.7094   10.498   0.7544 0.8064632 1.035532 
1 1 1  -15    7   33 f   34.364   0.6330  1193.15   41.163  1181.99   70.544  1198.91   50.687   34.196   1.0315   34.531   0.7339 -0.3350182 1.265930 
1 1 1  -15    7   34 o   33.069   0.6194  1095.08   38.926  1126.89   66.773  1078.70   47.908   33.390   0.9999   32.749   0.7314 0.6404800 1.238871 
1 1 1  -15    7   35 o   13.586   0.6040  190.458   15.288  173.535   26.401  198.995   18.751   13.099   1.0077   14.072   0.6663 -0.9724360 1.208066 
1 1 1  -15    7   36 o   6.2059   1.1287   40.246   13.493   0.0000   0.0000   40.246   13.493  ?   ?    6.2059   1.1287      ?      ? 
1 1 1  -15    7   37 o   11.343   0.7614  129.600   17.272   0.0000   0.0000  129.600   17.272  ?   ?    11.343   0.7614      ?      ? 
1 1 1  -15    7   38 o   22.144   0.6141  509.321   24.920  459.004   44.183  532.794   30.178   21.271   1.0386   23.016   0.6556 -1.744864 1.228164 
1 1 1  -15    7   39 o   18.095   0.5624  328.714   19.519  323.989   24.294  337.319   32.785   17.937   0.6772   18.254   0.8980 -0.3170280 1.124754 
1 1 1  -15    7   40 o   13.363   0.6127  182.059   15.757  185.665   19.873  175.957   25.858   13.566   0.7325   13.161   0.9824 0.4053993 1.225396 
1 1 1  -15    7   41 o   8.9410   0.9152   81.177   16.366   81.177   16.366   0.0000   0.0000   8.9410   0.9152  ?   ?       ?      ? 
1 1 1  -15    7   42 o   13.609   0.6494  182.261   16.486  171.633   19.749  206.692   29.942   13.017   0.7586   14.200   1.0543 -1.183516 1.298801 
1 1 1  -15    7   43 o   18.026   0.6287  327.452   20.921  321.121   25.053  342.038   38.027   17.808   0.7034   18.244   1.0422 -0.4357491 1.257346 
1 1 1  -15    7   44 o   4.5316   1.0318   21.826   11.270   9.3730   18.223   29.540   14.342   3.8658   1.5495   5.1974   1.3629 -1.331604 2.063603 
1 1 1  -15    7   45 o   20.070   0.5784  404.111   22.300  439.242   37.777  385.320   27.628   20.673   0.9137   19.467   0.7096 1.205677 1.156881 
1 1 1  -15    7   46 o   7.0355   0.9670   56.849   12.512   44.814   21.095   63.381   15.542   6.2570   1.6588   7.8141   0.9945 -1.557087 1.934056 
1 1 1  -15    7   47 o   10.796   0.5945  120.267   12.831  124.055   18.462  116.728   17.845   10.960   0.8423   10.633   0.8392 0.3273582 1.188950 
1 1 1  -15    7   48 o   10.382   0.5978  112.296   12.377  122.442   17.590  102.344   17.419   10.864   0.8096   9.8999   0.8798 0.9638491 1.195566 
1 1 1  -15    7   49 o   7.2786   0.7844   58.311   10.946   47.483   15.592   68.833   15.370   6.4925   1.2461   8.0648   0.9529 -1.572300 1.568715 
1 1 1  -15    7   50 o   9.3084   0.6811   92.044   12.612  100.212   19.072   85.696   16.813   9.6566   0.9875   8.9602   0.9382 0.6964178 1.362158 
1 1 1  -15    7   51 o   3.9925   1.0322   17.766   10.519   18.749   17.186   17.177   13.302   4.0919   1.5418   3.8932   1.3729 0.1987021 2.064463 
1 1 1  -15    8    1 o   49.383   0.8098  2440.58   75.529  2451.04  130.497  2435.32   92.618   49.448   1.3195   49.319   0.9390 0.1291885 1.619531 
1 1 1  -15    8    2 o   77.084   1.1092  5924.23  161.893  6080.49  279.750  5845.54  198.512   77.801   1.7978   76.366   1.2997 1.435669 2.218463 
1 1 1  -15    8    3 o   81.712   1.1816  6747.23  181.593  6571.40  313.873  6835.70  222.637   80.851   1.9411   82.573   1.3481 -1.722176 2.363287 
1 1 1  -15    8    4 o   22.184   0.5722  480.126   24.329  535.343   41.683  451.595   29.963   23.124   0.9013   21.243   0.7052 1.880983 1.144401 
1 1 1  -15    8    5 o   80.808   1.1575  6559.40  176.386  6539.58  305.115  6569.34  216.167   80.666   1.8912   80.951   1.3352 -0.2844543 2.315042 
1 1 1  -15    8    6 o   20.330   0.5608  405.142   21.853  442.981   37.301  385.367   26.966   21.036   0.8866   19.624   0.6870 1.411238 1.121663 
1 1 1  -15    8    7 o   39.100   0.6835  1521.17   50.716  1561.27   87.251  1500.71   62.327   39.479   1.1050   38.721   0.8048 0.7574005 1.367058 
1 1 1  -15    8    8 o   36.732   0.6623  1346.92   46.079  1363.48   79.312  1338.48   56.614   36.894   1.0749   36.569   0.7741 0.3248329 1.324583 
1 1 1  -15    8    9 o   30.405   0.6194  921.297   35.119  913.874   42.486  937.311   62.401   30.219   0.7030   30.591   1.0199 -0.3721142 1.238724 
1 1 1  -15    8   10 o   37.195   0.6708  1378.85   46.582  1367.12   56.407  1403.99   82.600   36.957   0.7631   37.433   1.1033 -0.4757614 1.341519 
1 1 1  -15    8   11 o   25.627   0.6050  676.555   28.314  706.945   34.165  609.914   50.592   26.579   0.6427   24.674   1.0252 1.904716 1.209998 
1 1 1  -15    8   12 f   67.364   0.9834  4530.43  124.545  4486.98  151.766  4620.02  217.945   66.910   1.1341   67.818   1.6068 -0.9081268 1.966759 
1 1 1  -15    8   13 o   86.903   1.4035  7578.13  243.941  7578.13  243.941   0.0000   0.0000   86.903   1.4035  ?   ?       ?      ? 
1 1 1  -15    8   14 o   62.121   1.0545  3866.49  131.011  3866.49  131.011   0.0000   0.0000   62.121   1.0545  ?   ?       ?      ? 
1 1 1  -15    8   15 o   60.420   0.8868  3646.19  101.340  3615.10  124.258  3707.94  175.125   60.066   1.0344   60.775   1.4408 -0.7093811 1.773609 
1 1 1  -15    8   16 o   25.329   0.5594  646.596   26.533  654.561   32.389  630.342   46.267   25.574   0.6332   25.084   0.9222 0.4894142 1.118709 
1 1 1  -15    8   17 o   19.626   0.5544  401.464   20.001  429.918   24.447  343.852   34.786   20.727   0.5897   18.525   0.9389 2.201168 1.108727 
1 1 1  -15    8   18 o   38.326   0.6530  1474.43   47.123  1479.73   57.692  1463.81   81.681   38.442   0.7504   38.209   1.0689 0.2331429 1.305964 
1 1 1  -15    8   19 o   79.415   1.1438  6414.58  170.349  6155.01  294.828  6544.67  208.714   78.102   1.8875   80.728   1.2927 -2.626282 2.287693 
1 1 1  -15    8   20 o   14.450   0.5502  211.305   14.987  202.566   25.685  215.816   18.454   14.217   0.9033   14.683   0.6284 -0.4656801 1.100383 
1 1 1  -15    8   21 o   58.916   0.8754  3477.28   97.404  3519.70  168.611  3456.03  119.329   59.138   1.4256   58.693   1.0166 0.4456444 1.750896 
1 1 1  -15    8   22 o   18.809   0.5426  355.949   19.231  350.459   33.212  358.719   23.587   18.692   0.8884   18.926   0.6232 -0.2335300 1.085147 
1 1 1  -15    8   23 o   38.737   0.6607  1501.12   48.359  1520.97   83.650  1491.15   59.267   38.907   1.0750   38.568   0.7683 0.3382835 1.321362 
1 1 1  -15    8   24 o   28.748   0.4698  828.128   27.009  818.198   38.036  838.227   38.360   28.574   0.6656   28.922   0.6631 -0.3478584 0.9395440 
1 1 1  -15    8   25 o   47.620   0.6150  2277.01   58.576  2274.48   82.602  2279.57   83.079   47.594   0.8678   47.646   0.8718 -0.5234528E-01 1.230095 
1 1 1  -15    8   26 o   54.050   0.6764  2938.55   73.086  3043.30  103.349  2833.75  103.370   55.019   0.9392   53.081   0.9737 1.938480 1.352857 
1 1 1  -15    8   27 o   26.098   0.4666  683.124   24.346  706.764   34.571  659.862   34.293   26.547   0.6511   25.649   0.6685 0.8979473 0.9331899 
1 1 1  -15    8   28 o   37.194   0.5342  1388.71   39.732  1417.77   56.199  1359.67   56.180   37.584   0.7476   36.803   0.7632 0.7809563 1.068416 
1 1 1  -15    8   29 o   7.2787   0.7518   50.467   10.607   66.539   17.895   41.761   13.170   8.1203   1.1019   6.4371   1.0230 1.683187 1.503533 
1 1 1  -15    8   30 o   11.478   0.5866  128.125   12.934  148.005   22.170  117.869   15.924   12.123   0.9144   10.832   0.7350 1.290953 1.173196 
1 1 1  -15    8   31 o   38.360   0.6643  1479.96   48.278  1486.71   82.848  1476.49   59.407   38.384   1.0792   38.336   0.7748 0.4869080E-01 1.328544 
1 1 1  -15    8   32 o   21.011   0.5463  441.853   21.897  451.311   37.188  436.833   27.091   21.164   0.8786   20.857   0.6494 0.3065758 1.092534 
1 1 1  -15    8   33 o   15.567   0.5607  244.948   16.637  240.372   28.029  247.438   20.673   15.438   0.9078   15.695   0.6586 -0.2566643 1.121498 
1 1 1  -15    8   34 o   28.963   0.5925  847.155   32.560  839.436   55.518  851.202   40.199   28.827   0.9629   29.099   0.6907 -0.2724266 1.185054 
1 1 1  -15    8   35 o   29.076   0.6115  853.482   33.244  850.018   58.423  855.141   40.428   28.989   1.0077   29.164   0.6931 -0.1745834 1.223033 
1 1 1  -15    8   36 o   11.032   0.6988  126.638   13.912  114.691   25.355  131.785   16.641   10.621   1.1937   11.444   0.7271 -0.8235722 1.397662 
1 1 1  -15    8   37 o   7.1188   0.9378   51.345   12.057   56.626   22.107   49.108   14.385   7.2783   1.5652   6.9592   1.0336 0.3191719 1.875651 
1 1 1  -15    8   38 o   16.999   0.6783  292.848   22.901  290.899   34.402  294.399   30.690   16.935   1.0157   17.063   0.8993 -0.1275539 1.356622 
1 1 1  -15    8   39 o   29.990   0.6138  918.387   34.896  937.350   43.240  882.964   59.098   30.497   0.7089   29.484   1.0022 1.012436 1.227585 
1 1 1  -15    8   40 o   5.2242   1.0388   28.343   11.113   25.046   14.230   33.498   17.792   4.8624   1.3923   5.5860   1.5420 -0.7235661 2.077510 
1 1 1  -15    8   41 o   3.2335   0.9378   4.1593   9.7032   2.5229   14.207   5.5901   13.284   3.1847   1.3320   3.2824   1.3204 -0.9775448E-01 1.875561 
1 1 1  -15    8   42 o   6.3235   1.1129   42.224   13.108   39.846   15.597   47.944   24.189   6.0802   1.3204   6.5668   1.7919 -0.4866080 2.225823 
1 1 1  -15    8   43 o   6.6318   1.0752   44.542   12.872   39.237   15.132   58.429   24.483   6.0272   1.2940   7.2364   1.7174 -1.209269 2.150313 
1 1 1  -15    8   44 o   15.584   0.6593  252.390   18.948  257.432   22.914  241.484   33.699   15.917   0.7198   15.252   1.1047 0.6644506 1.318539 
1 1 1  -15    8   45 o   11.443   0.6659  136.815   14.507  128.464   24.136  141.539   18.151   11.110   1.0863   11.777   0.7706 -0.6669722 1.331868 
1 1 1  -15    8   46 o   25.164   0.6085  660.909   29.020  622.644   48.783  681.868   36.103   24.468   0.9969   25.860   0.6980 -1.391911 1.216952 
1 1 1  -15    8   47 o   14.981   0.6199  234.573   17.622  227.802   29.779  238.221   21.860   14.722   1.0114   15.240   0.7172 -0.5182180 1.239891 
1 1 1  -15    8   48 o   3.8068   0.9674   14.453   9.5411   10.107   13.817   18.414   13.191   3.5048   1.3664   4.1088   1.3698 -0.6040657 1.934783 
1 1 1  -15    8   49 o   3.3402   0.9678   7.0619   10.133   8.5281   16.054   6.0910   13.064   3.5183   1.4382   3.1621   1.2955 0.3562121 1.935619 
1 1 1  -15    8   50 o   8.1064   0.7664   71.576   12.214   73.104   19.130   70.525   15.871   8.1164   1.1784   8.0963   0.9801 0.2013969E-01 1.532768 
1 1 1  -15    8   51 o   5.1585   1.0705   33.064   11.762   38.067   17.506   28.947   15.880   5.4926   1.5344   4.8244   1.4931 0.6681728 2.140966 
1 1 1  -15    9    1 o   41.177   0.7287  1695.33   56.725  1706.96   97.906  1689.46   69.596   41.273   1.1861   41.082   0.8470 0.1914902 1.457481 
1 1 1  -15    9    2 o   38.145   0.6904  1437.27   50.082  1520.17   86.374  1395.29   61.469   38.955   1.1086   37.335   0.8232 1.619511 1.380860 
1 1 1  -15    9    3 o   43.479   0.7520  1908.16   61.576  1849.67  106.039  1937.92   75.635   42.960   1.2342   43.998   0.8595 -1.037792 1.503963 
1 1 1  -15    9    4 o   43.729   0.7355  1897.47   61.042  1971.33  105.292  1860.08   74.916   44.354   1.1870   43.105   0.8690 1.249149 1.471054 
1 1 1  -15    9    5 o   60.614   0.9266  3699.41  105.751  3635.92  182.828  3731.33  129.637   60.195   1.5186   61.033   1.0620 -0.8381538 1.853137 
1 1 1  -15    9    6 o   64.491   0.9579  4150.47  116.925  4233.51  201.908  4108.58  143.421   64.945   1.5544   64.037   1.1198 0.9086761 1.915811 
1 1 1  -15    9    7 o   42.517   0.7246  1811.19   58.250  1809.24  100.285  1812.19   71.559   42.488   1.1802   42.546   0.8410 -0.5762482E-01 1.449128 
1 1 1  -15    9    8 o   29.257   0.6102  844.672   33.361  823.263   40.274  891.484   59.554   28.681   0.7021   29.833   0.9981 -1.152447 1.220308 
1 1 1  -15    9    9 o   79.858   1.1406  6386.15  171.349  6348.96  209.115  6462.14  298.925   79.564   1.3141   80.152   1.8647 -0.5880432 2.281258 
1 1 1  -15    9   10 o   47.816   0.7722  2277.40   69.200  2252.34   84.039  2330.18  121.951   47.427   0.8860   48.205   1.2649 -0.7784805 1.544353 
1 1 1  -15    9   11 o   34.047   0.6639  1182.26   41.600  1217.39   50.270  1105.94   74.098   34.875   0.7207   33.220   1.1153 1.655689 1.327875 
1 1 1  -15    9   12 o   59.739   0.8928  3550.07  100.253  3496.32  121.980  3661.96  175.990   59.075   1.0324   60.404   1.4568 -1.328217 1.785520 
1 1 1  -15    9   13 o   55.285   0.9675  3061.39  106.977  3061.39  106.977   0.0000   0.0000   55.285   0.9675  ?   ?       ?      ? 
1 1 1  -15    9   14 o   47.001   0.8614  2212.18   80.976  2212.18   80.976   0.0000   0.0000   47.001   0.8614  ?   ?       ?      ? 
1 1 1  -15    9   15 o   12.258   0.6292  162.387   13.621  179.764   16.405  123.826   24.438   13.402   0.6120   11.114   1.0995 2.288797 1.258331 
1 1 1  -15    9   16 o   15.696   0.5487  246.538   16.077  246.253   19.501  247.141   28.407   15.686   0.6216   15.707   0.9043 -0.2084827E-01 1.097350 
1 1 1  -15    9   17 o   48.315   0.7518  2331.88   68.630  2314.57   84.085  2366.43  118.785   48.068   0.8747   48.562   1.2230 -0.4947166 1.503594 
1 1 1  -15    9   18 o   33.133   0.5971  1087.63   37.457  1063.06   45.821  1137.11   65.028   32.584   0.7031   33.682   0.9653 -1.097168 1.194255 
1 1 1  -15    9   19 o   58.614   0.8721  3454.03   96.293  3463.88  117.925  3434.33  166.809   58.778   1.0031   58.450   1.4269 0.3287010 1.744259 
1 1 1  -15    9   20 o   11.954   0.5918  143.557   13.359  142.093   23.011  144.302   16.406   11.904   0.9665   12.004   0.6833 -0.1003866 1.183700 
1 1 1  -15    9   21 o   32.587   0.6059  1060.83   37.359  1077.22   64.482  1052.55   45.836   32.762   0.9841   32.413   0.7071 0.3492088 1.211766 
1 1 1  -15    9   22 o   14.434   0.5531  207.344   15.115  213.498   26.141  204.253   18.526   14.588   0.8960   14.280   0.6487 0.3083916 1.106136 
1 1 1  -15    9   23 o   43.069   0.7087  1871.21   57.490  1839.56   99.325  1887.16   70.499   42.761   1.1614   43.377   0.8126 -0.6160736 1.417453 
1 1 1  -15    9   24 o   31.234   0.4860  977.773   30.358  956.059   42.632  1000.11   43.240   30.882   0.6902   31.586   0.6845 -0.7040844 0.9720719 
1 1 1  -15    9   25 o   27.765   0.5657  765.881   29.796  798.478   51.467  749.449   36.542   28.189   0.9129   27.340   0.6683 0.8484192 1.131366 
1 1 1  -15    9   26 o   37.801   0.6580  1439.17   46.961  1429.86   80.937  1443.90   57.658   37.673   1.0742   37.928   0.7601 -0.2545433 1.315913 
1 1 1  -15    9   27 o   2.6432   0.8118  -3.5350   8.4713 -19.5365   14.811   4.2453   10.327   2.3641   1.1275   2.9224   1.1682 -0.5583401 1.623533 
1 1 1  -15    9   28 o   12.767   0.5905  164.545   14.168  161.561   24.573  166.031   17.341   12.670   0.9698   12.865   0.6739 -0.1954889 1.180957 
1 1 1  -15    9   29 f   25.066   0.5650  636.689   26.759  615.757   45.731  647.586   32.997   24.729   0.9246   25.404   0.6494 -0.6755886 1.129935 
1 1 1  -15    9   30 o   16.426   0.5626  279.292   17.320  246.647   29.307  296.813   21.471   15.650   0.9363   17.201   0.6241 -1.551302 1.125254 
1 1 1  -15    9   31 o   40.724   0.5650  1667.55   46.015  1644.10   64.906  1691.23   65.246   40.435   0.8026   41.013   0.7954 -0.5774498 1.129983 
1 1 1  -15    9   32 o   13.466   0.4855  182.250   13.065  191.704   18.538  172.923   18.415   13.814   0.6710   13.117   0.7019 0.6969290 0.9710379 
1 1 1  -15    9   33 o   7.9708   0.6336   65.070   9.8832   50.068   14.046   79.781   13.909   7.0385   0.9978   8.9031   0.7811 -1.864526 1.267187 
1 1 1  -15    9   34 o   9.3449   0.5906   88.043   11.033   90.776   15.548   85.270   15.659   9.4925   0.8189   9.1974   0.8513 0.2950869 1.181261 
1 1 1  -15    9   35 o   30.796   0.6179  950.593   35.790  974.724   62.627  938.890   43.614   31.039   1.0088   30.552   0.7138 0.4874630 1.235796 
1 1 1  -15    9   36 o   17.337   0.5880  299.906   19.109  312.359   33.786  294.049   23.172   17.575   0.9612   17.100   0.6775 0.4748020 1.176003 
1 1 1  -15    9   37 o   15.817   0.6034  249.219   17.818  262.041   31.810  243.357   21.509   16.084   0.9889   15.551   0.6916 0.5330181 1.206721 
1 1 1  -15    9   38 o   40.690   0.7035  1686.76   54.139  1701.56   66.718  1658.24   92.642   41.050   0.8126   40.330   1.1486 0.7199631 1.406970 
1 1 1  -15    9   39 o   6.5377   0.9045   40.252   11.591   18.638   14.548   77.820   19.179   4.3376   1.4381   8.7378   1.0975 -4.400267 1.809034 
1 1 1  -15    9   40 o   19.505   0.5701  386.109   21.381  389.573   26.859  380.115   35.328   19.656   0.6832   19.353   0.9127 0.3026657 1.140111 
1 1 1  -15    9   41 o   2.5476   0.8293  -9.8646   9.7325  -8.9384   14.143 -10.6977   13.414   2.6247   1.2008   2.4704   1.1442 0.1543150 1.658662 
1 1 1  -15    9   42 o   10.594   0.7893  116.308   15.158  117.255   18.045  114.039   27.937   10.736   0.8404   10.452   1.3364 0.2835407 1.578688 
1 1 1  -15    9   43 o   8.9398   0.9722   93.093   14.237  102.397   16.784   69.224   26.882   10.022   0.8373   7.8577   1.7549 2.164220 1.944429 
1 1 1  -15    9   44 o   11.459   0.7629  137.820   15.769  140.159   18.764  132.198   29.091   11.719   0.8006   11.199   1.2989 0.5202703 1.525788 
1 1 1  -15    9   45 o   2.6457   0.8636  -9.8215   10.408 -10.1427   16.634  -9.6148   13.342   2.8140   1.2928   2.4774   1.1452 0.3365550 1.727122 
1 1 1  -15    9   46 o   3.7827   1.0289   11.867   10.740   11.179   17.591   12.275   13.561   3.8704   1.5318   3.6950   1.3741 0.1754534 2.057784 
1 1 1  -15    9   47 o   4.3529   0.9851   20.961   10.882   4.0850   17.627   31.353   13.832   3.4457   1.4647   5.2601   1.3176 -1.814394 1.970113 
1 1 1  -15    9   48 o   14.465   0.5359  216.354   15.494  205.106   21.671  228.116   22.160   14.073   0.7699   14.857   0.7457 -0.7842188 1.071887 
1 1 1  -15    9   49 o   5.5383   1.0121   36.176   11.366   43.135   16.594   30.027   15.601   6.0572   1.3982   5.0193   1.4638 1.037846 2.024253 
1 1 1  -15    9   50 o   3.5977   1.0369   7.2936   13.230   20.439   16.518 -16.2273   22.096   4.2258   1.5254   2.9696   1.4049 1.256157 2.073824 
1 1 1  -15   10    1 o   66.839   1.0010  4483.97  126.187  4476.29  218.286  4487.83  154.646   66.759   1.6349   66.918   1.1555 -0.1590958 2.001991 
1 1 1  -15   10    2 o   62.024   0.9375  3822.11  110.261  3970.20  190.482  3747.48  135.218   62.892   1.5144   61.156   1.1055 1.736263 1.874950 
1 1 1  -15   10    3 o   52.559   0.8308  2761.65   82.647  2790.33  142.390  2747.08  101.494   52.745   1.3498   52.373   0.9690 0.3727493 1.661573 
1 1 1  -15   10    4 o   26.780   0.6079  716.897   30.858  721.718   52.970  714.420   37.965   26.843   0.9866   26.718   0.7105 0.1257973 1.215843 
1 1 1  -15   10    5 o   42.747   0.7267  1819.66   58.825  1864.22  101.599  1797.19   72.149   43.127   1.1779   42.368   0.8515 0.7591286 1.453423 
1 1 1  -15   10    6 o   58.948   0.9019  3485.58  100.379  3480.81  173.292  3487.99  123.141   58.891   1.4713   59.005   1.0435 -0.1141434 1.803767 
1 1 1  -15   10    7 o   54.044   0.8353  2878.56   84.943  2787.38  103.065  3071.67  149.985   52.752   0.9769   55.335   1.3552 -2.583042 1.670616 
1 1 1  -15   10    8 o   35.474   0.6780  1270.11   44.515  1286.42   53.791  1234.67   79.295   35.849   0.7502   35.099   1.1296 0.7503166 1.356036 
1 1 1  -15   10    9 f   17.037   0.5919  296.646   18.421  306.035   22.148  275.579   33.176   17.488   0.6332   16.586   1.0001 0.9016685 1.183747 
1 1 1  -15   10   10 o   46.063   0.7502  2102.64   64.837  2060.08   78.657  2192.85  114.523   45.359   0.8671   46.767   1.2244 -1.408558 1.500316 
1 1 1  -15   10   11 o   67.454   1.0115  4608.63  127.279  4686.92  155.032  4446.74  222.925   68.385   1.1335   66.523   1.6755 1.862328 2.022945 
1 1 1  -15   10   12 o   13.161   0.6110  178.431   14.391  185.148   17.096  162.099   26.659   13.602   0.6284   12.719   1.0480 0.8828268 1.221957 
1 1 1  -15   10   13 o   38.023   0.6769  1447.75   47.844  1446.74   57.828  1449.96   85.180   38.014   0.7606   38.031   1.1199 -0.1692200E-01 1.353754 
1 1 1  -15   10   14 o   61.062   0.9010  3744.90  103.819  3751.81  127.340  3731.20  179.294   61.181   1.0407   60.943   1.4710 0.2385483 1.801908 
1 1 1  -15   10   15 o   17.683   0.5405  318.121   17.875  327.948   21.906  298.537   30.924   18.102   0.6051   17.263   0.8957 0.8390160 1.080901 
1 1 1  -15   10   16 o   13.264   0.5795  182.264   13.865  191.083   16.604  161.951   25.198   13.817   0.6008   12.712   0.9912 1.105980 1.159049 
1 1 1  -15   10   17 o   22.245   0.5363  496.834   22.439  499.366   27.451  491.735   38.955   22.336   0.6145   22.154   0.8792 0.1823254 1.072671 
1 1 1  -15   10   18 o   22.545   0.5366  502.698   22.893  489.998   27.976  528.440   39.828   22.124   0.6322   22.966   0.8671 -0.8410721 1.073142 
1 1 1  -15   10   19 o   32.000   0.5920  1020.53   35.716  1009.69   43.632  1042.53   62.181   31.754   0.6870   32.245   0.9642 -0.4910755 1.183928 
1 1 1  -15   10   20 f   38.985   0.6661  1523.67   49.026  1527.83   84.741  1521.57   60.105   39.004   1.0863   38.965   0.7713 0.3876495E-01 1.332269 
1 1 1  -15   10   21 o   35.733   0.6282  1268.38   42.594  1319.99   73.520  1242.30   52.257   36.258   1.0139   35.208   0.7421 1.049866 1.256446 
1 1 1  -15   10   22 o   12.709   0.5843  165.717   13.849  151.369   23.902  172.967   16.991   12.278   0.9734   13.140   0.6466 -0.8618279 1.168527 
1 1 1  -15   10   23 o   32.848   0.6106  1082.25   37.874  1085.19   65.419  1080.77   46.451   32.861   0.9954   32.834   0.7074 0.2730560E-01 1.221121 
1 1 1  -15   10   24 o   42.596   0.7124  1844.45   56.982  1766.88   98.334  1883.67   69.917   41.871   1.1742   43.321   0.8070 -1.450417 1.424798 
1 1 1  -15   10   25 f   19.668   0.5373  386.496   20.084  393.798   34.381  382.713   24.746   19.798   0.8683   19.539   0.6333 0.2592392 1.074682 
1 1 1  -15   10   26 o   17.611   0.5426  313.397   18.036  305.152   30.953  317.637   22.194   17.422   0.8883   17.799   0.6235 -0.3767395 1.085259 
1 1 1  -15   10   27 o   13.760   0.4676  189.818   12.865  193.086   18.439  186.719   17.958   13.875   0.6645   13.645   0.6580 0.2303047 0.9351626 
1 1 1  -15   10   28 o   5.9001   0.7954   35.868   9.0873   55.447   13.500   19.648   12.288   7.4229   0.9094   4.3772   1.3051 3.045640 1.590714 
1 1 1  -15   10   29 o   18.121   0.4508  329.843   16.320  317.473   23.297  341.761   22.868   17.786   0.6549   18.457   0.6195 -0.6712990 0.9015096 
1 1 1  -15   10   30 o   32.594   0.5039  1066.52   32.839  1035.95   46.248  1097.60   46.636   32.121   0.7199   33.066   0.7052 -0.9446106 1.007753 
1 1 1  -15   10   31 o   17.308   0.4558  301.009   15.763  316.538   22.272  285.423   22.312   17.757   0.6271   16.858   0.6617 0.8990021 0.9116959 
1 1 1  -15   10   32 o   40.711   0.5674  1668.63   46.190  1702.27   65.239  1634.82   65.406   41.125   0.7932   40.296   0.8116 0.8289871 1.134799 
1 1 1  -15   10   33 f   14.660   0.4696  215.952   13.768  214.630   19.530  217.259   19.412   14.615   0.6682   14.705   0.6601 -0.9010983E-01 0.9392127 
1 1 1  -15   10   34 o   46.259   0.6158  2158.22   56.967  2129.44   80.480  2187.11   80.647   45.948   0.8758   46.570   0.8659 -0.6225281 1.231544 
1 1 1  -15   10   35 o   19.536   0.5963  396.801   21.353  353.836   37.745  417.025   25.896   18.699   1.0093   20.373   0.6355 -1.673658 1.192686 
1 1 1  -15   10   36 o   33.547   0.6596  1152.44   41.209  1097.65   72.084  1179.04   50.225   32.876   1.0963   34.218   0.7339 -1.342155 1.319281 
1 1 1  -15   10   37 o   17.038   0.6224  302.007   19.426  270.919   34.416  316.543   23.533   16.337   1.0533   17.739   0.6633 -1.401722 1.244764 
1 1 1  -15   10   38 o   3.5611   0.9872   7.7714   10.104   5.9092   13.121   10.484   15.838   3.2989   1.3175   3.8232   1.4706 -0.5243227 1.974419 
1 1 1  -15   10   39 o   9.7467   0.7223  101.605   13.218  115.497   16.848   79.366   21.316   10.692   0.7879   8.8017   1.2109 1.889987 1.444690 
1 1 1  -15   10   40 o   15.460   0.5751  237.199   17.356  221.477   21.956  263.388   28.337   14.806   0.7415   16.113   0.8793 -1.307034 1.150194 
1 1 1  -15   10   41 o   8.6813   0.6618   76.716   11.468   83.871   16.583   70.157   15.876   9.0725   0.9139   8.2901   0.9575 0.7823277 1.323668 
1 1 1  -15   10   42 o   4.6362   0.9139   22.738   9.9150   6.3540   14.681   36.480   13.445   3.4350   1.3858   5.8373   1.1919 -2.402313 1.827896 
1 1 1  -15   10   43 o   7.8982   1.0759   68.479   16.153   70.958   20.657   64.577   25.917   8.2315   1.2547   7.5650   1.7481 0.6664577 2.151753 
1 1 1  -15   10   44 o   8.4798   0.8922   72.468   13.930   67.695   16.504   84.292   25.975   8.0891   1.0201   8.8706   1.4641 -0.7815657 1.784448 
1 1 1  -15   10   45 o   7.7062   1.0983   66.041   16.052   63.739   20.630   69.574   25.554   7.6038   1.4084   7.8085   1.6857 -0.2047353 2.196594 
1 1 1  -15   10   46 o   3.9203   1.0587   12.957   11.544   17.312   17.330   9.4839   15.477   4.2223   1.5566   3.6184   1.4353 0.6039281 2.117333 
1 1 1  -15   10   47 o   13.204   0.7987  191.575   20.375  212.525   26.728  162.512   31.481   14.226   0.9394   12.183   1.2920 2.042744 1.597440 
1 1 1  -15   10   48 o   11.396   0.7405  133.308   15.551  124.961   18.461  153.706   28.859   10.936   0.8441   11.857   1.2170 -0.9211493 1.481009 
1 1 1  -15   10   49 o   7.7193   1.0005   69.614   14.173   70.358   17.441   68.167   24.320   8.0376   1.0849   7.4011   1.6813 0.6364651 2.000952 
1 1 1  -15   10   50 o   7.3539   1.0769   65.529   14.879   64.392   18.391   67.685   25.315   7.5405   1.2195   7.1673   1.7752 0.3731923 2.153750 
1 1 1  -15   11    1 o   69.270   1.0300  4809.14  134.667  4837.19  233.055  4795.08  165.003   69.379   1.6796   69.160   1.1929 0.2184753 2.060097 
1 1 1  -15   11    2 o   34.044   0.6530  1139.93   42.362  1228.17   73.026  1095.17   52.007   35.012   1.0429   33.076   0.7862 1.936546 1.306011 
1 1 1  -15   11    3 o   26.164   0.6093  683.871   30.192  690.301   51.942  680.590   37.103   26.251   0.9893   26.077   0.7114 0.1745529 1.218561 
1 1 1  -15   11    4 f   36.987   0.6877  1372.57   48.066  1363.22   82.724  1377.33   59.058   36.881   1.1215   37.092   0.7961 -0.2104607 1.375326 
1 1 1  -15   11    5 o   69.560   1.0211  4862.30  133.905  4837.94  231.625  4874.52  164.107   69.386   1.6691   69.733   1.1767 -0.3471298 2.042176 
1 1 1  -15   11    6 o   33.799   0.6810  1160.72   42.388  1187.80   51.161  1101.44   75.697   34.448   0.7426   33.150   1.1417 1.297695 1.361977 
1 1 1  -15   11    7 o   10.017   0.7429  107.255   13.054  116.086   15.539   86.077   24.065   10.769   0.7215   9.2642   1.2988 1.505244 1.485747 
1 1 1  -15   11    8 o   57.289   0.8907  3291.18   95.346  3291.51  115.791  3290.48  168.036   57.321   1.0100   57.257   1.4674 0.6468201E-01 1.781398 
1 1 1  -15   11    9 o   28.318   0.6324  818.665   32.749  843.111   39.389  763.927   58.941   29.025   0.6785   27.612   1.0673 1.412815 1.264744 
1 1 1  -15   11   10 o   17.331   0.6029  310.456   18.850  324.541   22.556  277.843   34.322   18.009   0.6263   16.653   1.0305 1.355915 1.205893 
1 1 1  -15   11   11 o   43.263   0.7272  1863.74   58.743  1843.05   71.098  1908.26  104.275   42.902   0.8286   43.623   1.1952 -0.7209778 1.454314 
1 1 1  -15   11   12 o   62.842   0.9380  3955.47  110.384  3940.28  134.204  3987.24  194.084   62.696   1.0703   62.988   1.5406 -0.2917137 1.875908 
1 1 1  -15   11   13 o   25.076   0.4597  629.203   23.048  622.679   32.115  636.130   33.096   24.942   0.6438   25.210   0.6564 -0.2675133 0.9194174 
1 1 1  -15   11   14 o   69.401   0.8192  4830.74  113.707  4764.94  160.289  4897.40  161.327   68.925   1.1628   69.878   1.1544 -0.9530029 1.638471 
1 1 1  -15   11   15 o   16.250   0.5373  258.544   16.661  245.791   20.448  283.731   28.736   15.670   0.6525   16.830   0.8537 -1.159959 1.074518 
1 1 1  -15   11   16 o   24.898   0.5549  623.786   26.037  629.660   31.952  612.174   44.921   25.080   0.6370   24.716   0.9087 0.3638535 1.109754 
1 1 1  -15   11   17 o   87.099   1.4118  7664.46  245.926  7683.11  348.499  7645.95  347.090   87.203   1.9982   86.994   1.9949 0.2096863 2.823553 
1 1 1  -15   11   18 o   7.8490   0.8467   61.940   13.274   59.389   18.968   64.389   18.583   7.6894   1.2334   8.0086   1.1602 -0.3191895 1.693340 
1 1 1  -15   11   19 o   37.045   0.7455  1377.94   55.231  1360.76   78.230  1395.02   77.989   36.813   1.0625   37.276   1.0461 -0.4628448 1.491065 
1 1 1  -15   11   20 o   25.359   0.6409  645.297   32.494  634.869   46.197  655.508   45.715   25.155   0.9183   25.562   0.8942 -0.4078140 1.281703 
1 1 1  -15   11   21 o   25.918   0.5578  668.697   27.397  688.526   47.292  658.680   33.612   26.194   0.9027   25.641   0.6554 0.5528660 1.115570 
1 1 1  -15   11   22 o   22.944   0.5506  531.348   23.802  517.906   41.006  538.179   29.231   22.713   0.9027   23.176   0.6306 -0.4636841 1.101164 
1 1 1  -15   11   23 o   28.342   0.5863  816.345   31.184  776.881   53.799  836.313   38.268   27.800   0.9676   28.884   0.6624 -1.083544 1.172640 
1 1 1  -15   11   24 o   5.3874   0.9373   31.385   9.7120   26.051   16.860   34.034   11.881   5.0530   1.5338   5.7217   1.0778 -0.6687493 1.874653 
1 1 1  -15   11   25 o   13.902   0.4528  193.842   12.586  195.654   17.605  191.947   18.000   13.969   0.6302   13.835   0.6505 0.1341658 0.9056975 
1 1 1  -15   11   26 o   31.179   0.4893  975.190   30.512  974.916   42.926  975.470   43.380   31.175   0.6885   31.183   0.6956 -0.7862091E-02 0.9786665 
1 1 1  -15   11   27 o   9.2067   0.5416   84.943   9.9562   78.454   13.764   92.063   14.419   8.8381   0.7787   9.5753   0.7529 -0.7372656 1.083165 
1 1 1  -15   11   28 o   35.409   0.5235  1259.79   37.058  1298.74   52.438  1220.92   52.378   35.958   0.7291   34.860   0.7513 1.098682 1.046933 
1 1 1  -15   11   29 o   14.277   0.4649  204.552   13.270  197.394   18.717  211.788   18.818   14.025   0.6672   14.529   0.6476 -0.5038185 0.9298351 
1 1 1  -15   11   30 o   2.8226   0.8119   0.0473   7.7463   9.4117   11.286  -8.2946   10.652   3.4138   1.2565   2.2314   1.0286 1.182309 1.623843 
1 1 1  -15   11   31 o   4.2365   0.9148   18.113   8.4979   21.432   12.423   15.194   11.650   4.5370   1.3014   3.9360   1.2861 0.6010218 1.829661 
1 1 1  -15   11   32 o   14.575   0.4766  213.563   13.883  204.264   19.628  222.873   19.640   14.256   0.6884   14.894   0.6593 -0.6383400 0.9532148 
1 1 1  -15   11   33 o   11.294   0.5195  128.644   11.690  140.824   16.501  116.369   16.565   11.835   0.6971   10.752   0.7703 1.082931 1.038901 
1 1 1  -15   11   34 o   20.077   0.5753  402.761   21.678  415.989   38.159  396.457   26.342   20.293   0.9402   19.861   0.6632 0.4317913 1.150558 
1 1 1  -15   11   35 o   14.901   0.6063  221.611   16.766  230.532   30.194  217.635   20.160   15.092   1.0004   14.710   0.6852 0.3811054 1.212532 
1 1 1  -15   11   36 o   5.8442   1.0192   33.502   11.172   45.909   20.280   28.097   13.386   6.5433   1.5698   5.1450   1.3003 1.398265 2.038383 
1 1 1  -15   11   37 o   11.815   0.6170  142.683   14.057  147.353   17.842  135.041   22.827   12.091   0.7378   11.538   0.9892 0.5523882 1.234032 
1 1 1  -15   11   38 o   18.768   0.5549  352.070   20.150  341.885   25.295  369.757   33.334   18.421   0.6866   19.114   0.8720 -0.6927586 1.109822 
1 1 1  -15   11   39 o   18.573   0.5741  356.096   20.285  374.320   25.454  324.379   33.580   19.274   0.6603   17.872   0.9394 1.401230 1.148283 
1 1 1  -15   11   40 o   10.596   0.5783  113.778   12.254  114.768   17.459  112.817   17.203   10.641   0.8204   10.551   0.8152 0.8992863E-01 1.156541 
1 1 1  -15   11   41 o   16.826   0.5170  285.883   17.368  272.173   23.730  301.700   25.489   16.395   0.7237   17.257   0.7385 -0.8619461 1.034013 
1 1 1  -15   11   42 o   14.653   0.5276  217.688   15.447  205.347   21.496  230.863   22.211   14.221   0.7558   15.085   0.7362 -0.8635168 1.055102 
1 1 1  -15   11   43 o   15.831   0.6486  253.097   18.838  246.883   22.430  267.975   34.706   15.586   0.7196   16.077   1.0794 -0.4912748 1.297237 
1 1 1  -15   11   44 o   4.7250   1.0997   24.776   12.375   30.912   14.565   8.8471   23.467   5.2913   1.3667   4.1587   1.7233 1.132589 2.199475 
1 1 1  -15   11   45 o   14.833   0.6440  221.591   17.742  212.065   21.253  243.493   32.226   14.404   0.7378   15.262   1.0558 -0.8581705 1.288003 
1 1 1  -15   11   46 o   5.1209   1.2129   29.559   14.308   28.431   18.062   31.461   23.443   4.9946   1.5988   5.2473   1.8244 -0.2526770 2.425784 
1 1 1  -15   11   47 o   13.247   0.7870  190.732   20.490  211.039   27.706  166.215   30.441   14.136   0.9799   12.357   1.2318 1.779506 1.574003 
1 1 1  -15   11   48 o   6.7991   1.0780   49.746   13.522   73.070   24.622   39.673   16.181   7.7784   1.6347   5.8198   1.4059 1.958568 2.156095 
1 1 1  -15   11   49 o   6.9683   0.8558   54.687   11.680   56.899   16.620   52.529   16.417   7.1736   1.1584   6.7630   1.2601 0.4105897 1.711657 
1 1 1  -15   11   50 o   5.7403   0.8634   36.919   11.607   74.926   17.177   4.9835   15.746   8.2545   1.0405   3.2262   1.3781 5.028310 1.726782 
1 1 1  -15   12    1 o   53.411   0.8519  2847.95   85.940  2896.19  148.942  2823.86  105.224   53.727   1.3861   53.095   0.9909 0.6322746 1.703853 
1 1 1  -15   12    2 o   47.829   0.7696  2236.86   70.206  2473.68  121.408  2117.88   86.053   49.672   1.2221   45.986   0.9357 3.686527 1.539137 
1 1 1  -15   12    3 o   24.508   0.6020  597.841   28.000  612.588   48.139  590.301   34.422   24.730   0.9733   24.286   0.7087 0.4447346 1.203955 
1 1 1  -15   12    4 o   43.670   0.7408  1897.39   61.342  1952.36  105.778  1869.53   75.296   44.131   1.1985   43.210   0.8713 0.9211731 1.481699 
1 1 1  -15   12    5 o   79.571   1.1355  6296.48  170.376  6173.60  207.737  6548.98  297.783   78.453   1.3240   80.688   1.8453 -2.234856 2.271097 
1 1 1  -15   12    6 o   29.053   0.6294  836.671   34.011  822.373   40.964  868.395   61.018   28.664   0.7146   29.441   1.0363 -0.7766228 1.258751 
1 1 1  -15   12    7 o   26.306   0.6195  693.001   29.975  693.065   35.925  692.853   54.382   26.315   0.6826   26.297   1.0340 0.1826477E-01 1.238985 
1 1 1  -15   12    8 o   34.633   0.6772  1210.79   43.235  1225.78   52.069  1177.52   77.584   34.993   0.7440   34.274   1.1318 0.7192879 1.354469 
1 1 1  -15   12    9 o   55.229   0.8676  3063.17   89.397  3069.83  108.482  3049.08  157.811   55.353   0.9799   55.105   1.4319 0.2474823 1.735106 
1 1 1  -15   12   10 o   22.118   0.6178  511.219   24.723  544.276   29.817  438.486   44.228   23.320   0.6393   20.915   1.0573 2.404276 1.235563 
1 1 1  -15   12   11 o   68.472   1.0042  4690.31  129.066  4655.21  157.123  4763.13  226.308   68.131   1.1531   68.814   1.6443 -0.6830597 2.008363 
1 1 1  -15   12   12 o   27.600   0.6037  763.896   30.781  765.406   37.036  760.524   55.354   27.652   0.6697   27.547   1.0047 0.1053295 1.207446 
1 1 1  -15   12   13 o   24.684   0.5611  601.661   26.339  637.498   45.436  583.522   32.325   25.225   0.9006   24.144   0.6694 1.081398 1.122158 
1 1 1  -15   12   14 o   34.304   0.6348  1178.53   41.130  1180.97   71.020  1177.30   50.452   34.320   1.0347   34.289   0.7357 0.3096008E-01 1.269562 
1 1 1  -15   12   15 o   70.351   1.0256  4993.29  135.875  4924.40  234.960  5027.90  166.547   69.921   1.6802   70.782   1.1765 -0.8610229 2.051129 
1 1 1  -15   12   16 o   31.514   0.6924  996.583   43.597  964.117   62.334  1027.67   60.998   31.009   1.0051   32.019   0.9525 -1.010067 1.384757 
1 1 1  -15   12   17 o   38.183   0.7589  1463.00   57.951  1474.07   82.412  1452.18   81.505   38.326   1.0752   38.041   1.0713 0.2851601 1.517769 
1 1 1  -15   12   18 o   6.2336   1.0343   40.796   12.675   42.899   17.632   38.546   18.233   6.4024   1.4147   6.0648   1.5092 0.3376112 2.068570 
1 1 1  -15   12   19 o   19.163   0.6244  368.736   23.886  342.009   33.722  395.646   33.837   18.463   0.9132   19.862   0.8518 -1.399311 1.248821 
1 1 1  -15   12   20 o   28.725   0.5696  823.990   30.802  817.289   37.593  837.680   53.729   28.562   0.6581   28.889   0.9299 -0.3273087 1.139236 
1 1 1  -15   12   21 o   42.859   0.7135  1863.70   57.459  1793.37   99.178  1899.23   70.496   42.208   1.1749   43.511   0.8101 -1.303688 1.427095 
1 1 1  -15   12   22 o   69.053   1.0149  4854.33  131.740  4727.06  227.711  4918.36  161.514   68.232   1.6686   69.874   1.1557 -1.642075 2.029812 
1 1 1  -15   12   23 o   14.707   0.5649  222.534   15.470  201.832   26.726  232.967   18.972   14.169   0.9431   15.245   0.6222 -1.076638 1.129891 
1 1 1  -15   12   24 o   46.898   0.7554  2231.83   66.683  2168.33  114.954  2264.04   81.865   46.330   1.2406   47.465   0.8624 -1.135342 1.510885 
1 1 1  -15   12   25 o   37.392   0.6521  1402.81   46.144  1416.03   79.472  1396.09   56.677   37.491   1.0599   37.293   0.7599 0.1980782 1.304124 
1 1 1  -15   12   26 o   23.415   0.4501  549.535   21.070  530.350   29.475  569.585   30.132   22.996   0.6409   23.833   0.6322 -0.8363857 0.9001786 
1 1 1  -15   12   27 o   20.792   0.5408  437.220   21.195  443.070   26.043  425.745   36.474   21.016   0.6196   20.568   0.8867 0.4484768 1.081691 
1 1 1  -15   12   28 o   7.4184   0.7294   55.015   10.712   52.258   14.036   58.860   16.576   7.2012   0.9746   7.6356   1.0855 -0.4343367 1.458795 
1 1 1  -15   12   29 o   29.545   0.4854  876.375   28.677  880.184   40.324  872.476   40.792   29.611   0.6809   29.480   0.6919 0.1317730 0.9707138 
1 1 1  -15   12   30 o   13.250   0.4725  176.371   12.521  177.214   17.576  175.503   17.840   13.283   0.6616   13.217   0.6749 0.6546593E-01 0.9450831 
1 1 1  -15   12   31 f   27.456   0.4767  757.284   26.173  735.320   36.790  779.792   37.243   27.051   0.6800   27.860   0.6684 -0.8082905 0.9534926 
1 1 1  -15   12   32 o   24.449   0.4663  600.583   22.802  592.193   32.132  609.094   32.362   24.277   0.6618   24.622   0.6572 -0.3448143 0.9326655 
1 1 1  -15   12   33 o   12.025   0.5069  145.764   12.152  132.490   17.199  158.997   17.172   11.474   0.7495   12.576   0.6827 -1.102236 1.013816 
1 1 1  -15   12   34 o   19.583   0.5695  379.746   20.973  405.914   37.068  367.425   25.436   20.047   0.9245   19.119   0.6652 0.9281292 1.138992 
1 1 1  -15   12   35 o   26.958   0.6072  738.006   30.498  721.723   53.694  745.761   37.055   26.689   1.0059   27.227   0.6805 -0.5371361 1.214458 
1 1 1  -15   12   36 f   11.416   0.7086  135.915   14.706  122.642   26.429  141.867   17.699   10.966   1.2050   11.866   0.7458 -0.8995609 1.417127 
1 1 1  -15   12   37 o   19.114   0.5540  363.720   20.424  350.258   25.483  387.901   34.153   18.648   0.6833   19.580   0.8721 -0.9323044 1.107905 
1 1 1  -15   12   38 o   6.2649   1.1199   33.603   12.745   23.637   14.585   65.793   26.213   4.7496   1.4232   7.7801   1.7294 -3.030493 2.239755 
1 1 1  -15   12   39 o   15.825   0.6180  237.846   18.447  209.099   22.125  303.410   33.413   14.382   0.7692   17.269   0.9674 -2.887796 1.235959 
1 1 1  -15   12   40 o   8.2737   0.9445   75.257   13.535   79.595   16.178   65.138   24.709   8.8389   0.9152   7.7084   1.6524 1.130458 1.888901 
1 1 1  -15   12   41 o   10.907   0.7554  118.630   15.014  113.499   17.718  131.702   28.280   10.560   0.8389   11.253   1.2565 -0.6935244 1.510801 
1 1 1  -15   12   42 o   5.7944   1.1273   35.626   12.335   33.944   14.361   40.358   24.090   5.5826   1.3089   6.0061   1.8357 -0.4235015 2.254589 
1 1 1  -15   12   43 o   8.6674   0.9682   85.482   14.191   91.748   16.848   70.176   26.331   9.4565   0.8908   7.8783   1.7194 1.578155 1.936433 
1 1 1  -15   12   44 o   7.6448   0.9990   64.001   13.211   64.334   15.482   63.109   25.342   7.8803   0.9823   7.4094   1.7398 0.4709320 1.997985 
1 1 1  -15   12   45 o   4.1421   1.0849   11.758   11.588   3.9693   13.959   29.025   20.784   3.1751   1.3235   5.1092   1.7194 -1.934105 2.169781 
1 1 1  -15   12   46 o   11.198   0.6894  130.863   14.966  136.905   24.554  127.293   18.877   11.336   1.0830   11.060   0.8534 0.2757893 1.378835 
1 1 1  -15   12   47 o   5.8372   1.0494   40.260   12.055   38.147   19.798   41.504   15.196   5.6271   1.6513   6.0473   1.2955 -0.4201469 2.098817 
1 1 1  -15   12   48 o   2.8445   0.9297  -9.1983   11.689  -2.5716   19.940 -12.6683   14.429   3.2648   1.4663   2.4243   1.1433 0.8405252 1.859353 
1 1 1  -15   12   49 f   8.4788   0.7334   78.906   12.342   71.645   17.916   85.464   17.026   8.0519   1.1125   8.9057   0.9559 -0.8538446 1.466794 
1 1 1  -15   13    1 f   42.371   0.7258  1755.55   58.516  1938.38  101.705  1665.07   71.544   43.969   1.1566   40.774   0.8773 3.194496 1.451666 
1 1 1  -15   13    2 o   51.480   0.8329  2648.28   81.024  2685.32  140.173  2629.69   99.293   51.726   1.3549   51.233   0.9690 0.4933815 1.665798 
1 1 1  -15   13    3 o   77.648   1.1263  6050.19  165.198  6087.78  285.417  6031.25  202.579   77.766   1.8351   77.531   1.3064 0.2354202 2.252643 
1 1 1  -15   13    4 o   55.359   0.8895  3093.53   91.670  3127.67  111.275  3021.44  161.716   55.870   0.9958   54.849   1.4742 1.021549 1.779032 
1 1 1  -15   13    5 o   45.922   0.7804  2109.80   66.804  2102.37   80.881  2125.76  118.501   45.815   0.8827   46.029   1.2873 -0.2132111 1.560817 
1 1 1  -15   13    6 o   39.294   0.6997  1519.45   51.453  1471.16   62.108  1625.09   91.870   38.330   0.8102   40.258   1.1410 -1.928383 1.399401 
1 1 1  -15   13    7 f   19.651   0.6218  394.571   22.442  407.243   27.096  366.887   40.049   20.171   0.6717   19.132   1.0467 1.038607 1.243635 
1 1 1  -15   13    8 o   55.454   1.0067  3090.30  111.562  3138.03  155.452  3039.61  160.200   55.901   1.3904   55.007   1.4562 0.8947525 2.013393 
1 1 1  -15   13    9 o   55.356   0.9926  3074.58  109.787  2886.55  152.940  3274.49  157.695   53.608   1.4265   57.104   1.3808 -3.496704 1.985277 
1 1 1  -15   13   10 o   36.301   0.7790  1323.50   56.441  1362.85   78.071  1280.43   81.691   36.871   1.0587   35.731   1.1431 1.139709 1.558082 
1 1 1  -15   13   11 o   35.881   0.7712  1293.29   55.226  1338.01   76.560  1244.77   79.741   36.532   1.0478   35.229   1.1317 1.303253 1.542343 
1 1 1  -15   13   12 o   31.996   0.6145  1020.99   37.249  1040.23   64.197  1011.23   45.735   32.213   0.9964   31.780   0.7196 0.4337063 1.229095 
1 1 1  -15   13   13 o   35.040   0.6410  1226.93   42.534  1240.96   73.227  1219.78   52.253   35.179   1.0408   34.900   0.7486 0.2782669 1.282049 
1 1 1  -15   13   14 o   30.099   0.5933  900.506   33.904  930.099   58.350  885.423   41.658   30.461   0.9578   29.737   0.7004 0.7242069 1.186571 
1 1 1  -15   13   15 o   59.658   0.7293  3570.73   86.994  3645.36  122.463  3494.70  123.601   60.290   1.0156   59.026   1.0470 1.264290 1.458668 
1 1 1  -15   13   16 o   24.260   0.5538  595.033   25.245  605.517   30.958  574.224   43.617   24.591   0.6295   23.930   0.9113 0.6612186 1.107598 
1 1 1  -15   13   17 f   33.066   0.6129  1103.29   38.045  1116.51   46.542  1076.66   66.047   33.383   0.6971   32.749   1.0084 0.6343727 1.225870 
1 1 1  -15   13   18 o   12.499   0.5744  155.230   13.486  152.624   16.391  160.692   23.727   12.343   0.6640   12.654   0.9375 -0.3108311 1.148839 
1 1 1  -15   13   19 o   16.495   0.5291  268.772   16.269  262.033   19.598  283.708   29.177   16.174   0.6058   16.816   0.8676 -0.6414890 1.058156 
1 1 1  -15   13   20 o   42.847   0.6983  1839.47   56.347  1829.37   68.851  1859.95   98.050   42.703   0.8062   42.990   1.1404 -0.2869415 1.396559 
1 1 1  -15   13   21 o   7.4277   0.7150   53.911   9.8837   51.373   11.835   59.762   17.969   7.1539   0.8272   7.7016   1.1666 -0.5476527 1.430068 
1 1 1  -15   13   22 o   21.175   0.5450  450.329   21.720  448.922   37.720  451.026   26.566   21.137   0.8923   21.212   0.6262 -0.7522202E-01 1.090083 
1 1 1  -15   13   23 o   21.676   0.5384  467.908   22.160  483.581   38.124  459.911   27.232   21.936   0.8690   21.417   0.6358 0.5188904 1.076724 
1 1 1  -15   13   24 o   33.990   0.6346  1179.32   40.475  1108.66   69.585  1215.46   49.758   33.176   1.0487   34.805   0.7148 -1.628731 1.269172 
1 1 1  -15   13   25 o   2.8444   0.8177   0.1786   8.3373 -20.7420   14.880   9.7522   10.066   2.3367   1.1187   3.3520   1.1929 -1.015370 1.635383 
1 1 1  -15   13   26 f   32.587   0.5014  1066.34   32.669  1079.75   45.935  1052.62   46.472   32.796   0.7003   32.378   0.7177 0.4177246 1.002736 
1 1 1  -15   13   27 o   16.598   0.4460  276.636   14.760  248.877   20.693  305.380   21.058   15.748   0.6570   17.449   0.6034 -1.701142 0.8920799 
1 1 1  -15   13   28 o   18.026   0.4493  326.231   16.185  339.545   22.793  312.690   22.987   18.399   0.6194   17.653   0.6511 0.7453918 0.8986455 
1 1 1  -15   13   29 o   16.179   0.4508  262.966   14.577  271.842   20.519  253.921   20.713   16.456   0.6235   15.902   0.6513 0.5544291 0.9015828 
1 1 1  -15   13   30 o   8.3585   0.5981   71.050   9.8924   60.610   14.212   80.863   13.778   7.7518   0.9167   8.9652   0.7684 -1.213387 1.196154 
1 1 1  -15   13   31 o   4.6123   0.8698   22.335   8.5132   13.620   12.175   30.673   11.909   3.8231   1.3155   5.4016   1.1382 -1.578554 1.739591 
1 1 1  -15   13   32 o   17.910   0.4597  322.300   16.462  323.931   23.125  320.623   23.441   17.956   0.6439   17.863   0.6561 0.9349632E-01 0.9193048 
1 1 1  -15   13   33 o   33.752   0.6428  1148.64   40.750  1154.35   71.131  1145.85   49.717   33.759   1.0535   33.744   0.7367 0.1479340E-01 1.285526 
1 1 1  -15   13   34 o   22.998   0.5927  537.501   25.722  521.384   44.086  545.819   31.672   22.700   0.9710   23.296   0.6798 -0.5951996 1.185343 
1 1 1  -15   13   35 o   23.865   0.5956  572.172   26.914  583.500   46.410  566.433   33.036   24.007   0.9666   23.723   0.6963 0.2835636 1.191252 
1 1 1  -15   13   36 o   26.564   0.5940  702.373   29.772  681.659   36.255  745.261   52.169   26.015   0.6968   27.113   0.9621 -1.098404 1.187915 
1 1 1  -15   13   37 o   20.025   0.6706  403.888   26.859  403.888   26.859   0.0000   0.0000   20.025   0.6706  ?   ?       ?      ? 
1 1 1  -15   13   38 o   5.2274   1.3313   29.242   13.957   29.242   13.957   0.0000   0.0000   5.2274   1.3313  ?   ?       ?      ? 
1 1 1  -15   13   39 o   8.2424   0.9265   68.914   13.403   65.845   15.730   77.047   25.608   8.0362   0.9787   8.4486   1.5734 -0.4124317 1.852924 
1 1 1  -15   13   40 o   13.206   0.6931  178.641   16.525  178.933   19.577  177.917   30.818   13.290   0.7365   13.122   1.1743 0.1678095 1.386136 
1 1 1  -15   13   41 o   9.3330   0.9511  100.705   14.709  111.518   17.508   74.767   27.118   10.462   0.8367   8.2037   1.7083 2.258516 1.902190 
1 1 1  -15   13   42 o   10.197   0.6420  108.201   12.859  117.437   17.163   96.382   19.415   10.729   0.7998   9.6651   1.0044 1.064189 1.283925 
1 1 1  -15   13   43 o   20.605   0.4997  431.048   20.572  407.092   28.392  457.529   29.850   20.002   0.7097   21.208   0.7038 -1.205965 0.9994898 
1 1 1  -15   13   44 o   5.6751   1.1227   30.239   12.485   20.407   14.658   56.234   23.833   4.3798   1.4431   6.9705   1.7201 -2.590691 2.245311 
1 1 1  -15   13   45 o   4.5126   1.1298   20.810   11.773   20.190   13.748   22.514   22.795   4.3043   1.3967   4.7208   1.7763 -0.4165401 2.259629 
1 1 1  -15   13   46 o   5.6195   1.1223   34.610   12.057   30.913   14.085   44.746   23.320   5.1990   1.3446   6.0399   1.7973 -0.8408923 2.244593 
1 1 1  -15   13   47 o   5.0422   1.1461   29.823   12.682   31.737   21.766   28.839   15.604   5.1315   1.7594   4.9529   1.4694 0.1785684 2.292273 
1 1 1  -15   13   48 f   9.7898   0.9572  120.728   15.267   83.058   27.391  137.707   18.389   8.1262   1.7379   11.453   0.8028 -3.327234 1.914387 
1 1 1  -15   13   49 o   8.0135   0.7589   70.970   12.157   73.041   17.174   68.890   17.212   8.1439   1.0544   7.8831   1.0917 0.2608662 1.517770 
1 1 1  -15   14    1 o   42.637   0.7374  1797.56   59.571  1898.46  103.486  1747.55   72.852   43.504   1.1894   41.769   0.8721 1.735210 1.474843 
1 1 1  -15   14    2 o   27.789   0.7394  774.356   41.059  781.762   57.056  766.401   59.131   27.928   1.0215   27.649   1.0693 0.2787514 1.478790 
1 1 1  -15   14    3 o   29.018   0.7489  847.353   43.293  898.089   59.883  791.802   62.661   29.935   1.0002   28.101   1.1149 1.834578 1.497827 
1 1 1  -15   14    4 o   3.0387   0.9369  -3.8498   10.923 -12.4812   16.983   2.2395   14.265   2.8531   1.3092   3.2243   1.3405 -0.3711624 1.873710 
1 1 1  -15   14    5 o   25.379   0.7151  646.451   36.231  663.718   50.180  627.648   52.366   25.736   0.9749   25.023   1.0464 0.7130413 1.430141 
1 1 1  -15   14    6 o   41.116   0.8448  1697.23   69.371  1722.54   95.954  1669.52  100.407   41.442   1.1577   40.791   1.2307 0.6507034 1.689678 
1 1 1  -15   14    7 o   4.9653   1.1786   23.228   13.806   23.658   19.071   22.755   20.012   4.9754   1.6464   4.9552   1.6870 0.2013397E-01 2.357293 
1 1 1  -15   14    8 o   80.556   1.3387  6542.03  215.659  6430.08  302.378  6657.94  307.665   79.855   1.8933   81.257   1.8932 -1.402634 2.677433 
1 1 1  -15   14    9 o   19.529   0.6808  381.271   26.497  371.551   35.797  393.050   39.407   19.256   0.9295   19.802   0.9950 -0.5462341 1.361673 
1 1 1  -15   14   10 o   55.089   0.9868  3046.50  108.591  2844.77  151.146  3261.71  156.117   53.202   1.4205   56.977   1.3700 -3.775497 1.973500 
1 1 1  -15   14   11 o   70.649   0.8392  5009.70  118.565  5058.21  167.192  4960.62  168.165   70.995   1.1775   70.303   1.1960 0.6921082 1.678369 
1 1 1  -15   14   12 o   57.721   0.7120  3340.25   82.183  3281.54  115.702  3400.03  116.755   57.209   1.0112   58.234   1.0025 -1.025013 1.423903 
1 1 1  -15   14   13 o   35.721   0.5269  1280.41   37.567  1355.73   52.674  1202.45   53.593   36.794   0.7158   34.648   0.7734 2.146503 1.053801 
1 1 1  -15   14   14 o   46.829   0.6132  2198.14   57.428  2196.03   80.579  2200.32   81.867   46.807   0.8608   46.851   0.8737 -0.4403305E-01 1.226490 
1 1 1  -15   14   15 o   10.620   0.5083  113.109   10.777  115.018   14.873  110.999   15.639   10.715   0.6940   10.525   0.7429 0.1902313 1.016662 
1 1 1  -15   14   16 o   30.005   0.4827  902.201   28.953  910.449   40.407  893.498   41.507   30.147   0.6702   29.863   0.6949 0.2839451 0.9654394 
1 1 1  -15   14   17 o   5.8284   0.8667   32.653   9.4926   24.896   11.690   47.674   16.266   4.8791   1.2051   6.7777   1.2459 -1.898674 1.733315 
1 1 1  -15   14   18 o   16.350   0.5366  268.836   16.323  270.243   19.773  265.826   28.920   16.426   0.6019   16.275   0.8885 0.1505260 1.073166 
1 1 1  -15   14   19 o   22.539   0.5312  502.334   22.471  489.340   27.234  530.051   39.776   22.100   0.6162   22.979   0.8655 -0.8794041 1.062403 
1 1 1  -15   14   20 o   40.295   0.6617  1606.05   50.484  1554.61   61.640  1710.87   87.987   39.360   0.7830   41.230   1.0670 -1.869911 1.323500 
1 1 1  -15   14   21 o   11.257   0.5789  121.000   12.124  111.343   14.429  144.203   22.365   10.537   0.6847   11.977   0.9337 -1.439812 1.157824 
1 1 1  -15   14   22 o   16.811   0.5615  291.919   17.076  303.901   20.451  264.328   31.034   17.413   0.5872   16.209   0.9573 1.203896 1.123067 
1 1 1  -15   14   23 o   15.159   0.5416  227.798   15.664  240.220   26.806  221.357   19.302   15.461   0.8669   14.857   0.6496 0.6033115 1.083274 
1 1 1  -15   14   24 o   23.232   0.5502  543.139   24.234  538.142   41.402  545.743   29.890   23.135   0.8948   23.328   0.6406 -0.1937771 1.100496 
1 1 1  -15   14   25 f   22.474   0.5468  503.033   23.311  521.424   40.209  493.722   28.610   22.765   0.8831   22.183   0.6448 0.5812836 1.093517 
1 1 1  -15   14   26 o   16.607   0.5532  284.004   17.193  257.121   29.394  297.984   21.197   15.978   0.9198   17.235   0.6149 -1.256454 1.106440 
1 1 1  -15   14   27 o   34.445   0.5161  1191.68   35.543  1211.68   49.974  1171.21   50.562   34.739   0.7193   34.150   0.7403 0.5891838 1.032170 
1 1 1  -15   14   28 o   7.3800   0.6299   55.125   9.2019   45.656   12.898   64.939   13.132   6.7273   0.9587   8.0327   0.8174 -1.305410 1.259820 
1 1 1  -15   14   29 o   16.153   0.4530  262.363   14.612  273.516   20.447  250.723   20.889   16.506   0.6194   15.799   0.6611 0.7069931 0.9059148 
1 1 1  -15   14   30 o   9.3846   0.5514   88.639   10.337   82.841   14.488   94.652   14.753   9.0705   0.7986   9.6987   0.7606 -0.6281681 1.102860 
1 1 1  -15   14   31 o   9.6992   0.5852   93.379   11.200   74.179   14.955  117.902   16.901   8.5766   0.8719   10.822   0.7809 -2.245093 1.170444 
1 1 1  -15   14   32 o   12.405   0.5185  153.912   12.825  141.896   17.367  168.323   19.019   11.876   0.7312   12.934   0.7353 -1.058209 1.036963 
1 1 1  -15   14   33 o   9.7464   0.7521   99.104   13.910   86.517   22.827  106.538   17.544   9.2163   1.2384   10.277   0.8536 -1.060237 1.504102 
1 1 1  -15   14   34 o   5.0845   1.1309   20.762   14.522   0.5817   19.387   46.559   21.920   3.5901   1.5312   6.5790   1.6646 -2.988979 2.261745 
1 1 1  -15   14   35 o   17.169   0.7102  298.527   24.368  283.121   33.775  315.251   35.190   16.706   1.0109   17.632   0.9979 -0.9256592 1.420462 
1 1 1  -15   14   36 o   9.9446   0.8194   99.934   16.297   99.934   16.297   0.0000   0.0000   9.9446   0.8194  ?   ?       ?      ? 
1 1 1  -15   14   37 o   21.055   0.6779  446.782   28.547  446.782   28.547   0.0000   0.0000   21.055   0.6779  ?   ?       ?      ? 
1 1 1  -15   14   38 o   15.350   0.7152  237.922   21.956  237.922   21.956   0.0000   0.0000   15.350   0.7152  ?   ?       ?      ? 
1 1 1  -15   14   39 o   10.498   0.6285  110.716   13.091  100.764   17.237  124.284   20.125   9.9528   0.8659   11.044   0.9112 -1.090694 1.257006 
1 1 1  -15   14   40 o   13.008   0.5689  169.889   14.676  142.529   19.676  204.201   22.034   11.835   0.8313   14.181   0.7769 -2.346449 1.137792 
1 1 1  -15   14   41 o   11.124   0.6186  126.206   13.704  122.955   18.444  130.213   20.474   10.974   0.8404   11.273   0.9081 -0.2997932 1.237271 
1 1 1  -15   14   42 o   4.5785   1.0154   19.374   11.000   7.7923   14.345   35.903   17.137   3.4730   1.3805   5.6840   1.4895 -2.211000 2.030877 
1 1 1  -15   14   43 o   13.202   0.5586  177.795   14.665  173.289   19.613  183.508   22.085   13.027   0.7528   13.377   0.8255 -0.3505049 1.117214 
1 1 1  -15   14   44 o   10.317   0.8024  113.649   14.626  115.227   17.192  109.517   27.825   10.582   0.8123   10.052   1.3841 0.5308933 1.604888 
1 1 1  -15   14   45 f   3.2964   1.0164   1.3200   11.225   0.5659   13.048   3.4678   22.022   2.8716   1.2409   3.7212   1.6101 -0.8496358 2.032793 
1 1 1  -15   14   46 o   3.6554   1.0159  -4.7853   11.136 -17.9948   12.980   32.055   21.677   2.1193   1.0223   5.1914   1.7559 -3.072069 2.031815 
1 1 1  -15   14   47 o   7.0385   0.9922   52.065   13.332   82.476   22.998   36.673   16.361   8.5364   1.3470   5.5407   1.4570 2.995625 1.984301 
1 1 1  -15   14   48 o   3.6784   1.0718   9.7895   12.131   15.288   20.923   7.0048   14.890   4.0534   1.6476   3.3034   1.3711 0.7499683 2.143539 
1 1 1  -15   15    1 o   36.076   1.1603  1305.77   83.720   0.0000   0.0000  1305.77   83.720  ?   ?    36.076   1.1603      ?      ? 
1 1 1  -15   15    2 o   29.705   1.0854  884.934   64.484   0.0000   0.0000  884.934   64.484  ?   ?    29.705   1.0854      ?      ? 
1 1 1  -15   15    3 o   28.258   1.0644  800.734   60.157   0.0000   0.0000  800.734   60.157  ?   ?    28.258   1.0644      ?      ? 
1 1 1  -15   15    4 o   55.687   1.4640  3117.42  163.056   0.0000   0.0000  3117.42  163.056  ?   ?    55.687   1.4640      ?      ? 
1 1 1  -15   15    5 o   9.8810   0.8490   98.341   16.383  127.568   23.863   72.281   22.533   11.279   1.0579   8.4832   1.3281 2.795715 1.697919 
1 1 1  -15   15    6 o   58.052   1.0388  3385.68  120.565  3275.09  167.866  3503.51  173.271   57.073   1.4706   59.030   1.4676 -1.957432 2.077675 
1 1 1  -15   15    7 o   29.743   0.6546  899.672   35.701  920.367   42.947  853.386   64.227   30.318   0.7083   29.168   1.1010 1.150484 1.309141 
1 1 1  -15   15    8 o   24.035   0.6329  597.969   27.484  626.191   32.942  533.328   49.855   25.010   0.6586   23.059   1.0810 1.950592 1.265838 
1 1 1  -15   15    9 o   19.875   0.5926  392.414   21.617  387.483   25.787  404.073   39.649   19.674   0.6554   20.076   0.9875 -0.4026051 1.185163 
1 1 1  -15   15   10 o   5.5381   1.0091   31.765   10.583   31.962   12.606   31.297   19.476   5.5392   1.1743   5.5371   1.6413 0.2120018E-02 2.018186 
1 1 1  -15   15   11 o   39.733   0.5624  1582.78   44.659  1633.86   62.706  1530.20   63.619   40.386   0.7763   39.080   0.8140 1.305450 1.124815 
1 1 1  -15   15   12 o   39.697   0.5567  1579.15   44.193  1586.39   62.019  1571.69   62.987   39.790   0.7793   39.603   0.7952 0.1864853 1.113442 
1 1 1  -15   15   13 o   31.897   0.5032  1019.89   32.084  1042.33   44.944  996.565   45.814   32.256   0.6967   31.538   0.7263 0.7186184 1.006444 
1 1 1  -15   15   14 o   28.801   0.4778  832.039   27.488  862.677   38.404  799.854   39.362   29.347   0.6543   28.255   0.6966 1.091900 0.9556798 
1 1 1  -15   15   15 o   75.491   0.8803  5734.56  132.895  5624.89  187.133  5846.16  188.762   74.760   1.2516   76.222   1.2382 -1.461380 1.760584 
1 1 1  -15   15   16 o   34.876   0.5154  1219.30   35.938  1223.32   50.206  1215.07   51.466   34.936   0.7185   34.816   0.7391 0.1203041 1.030814 
1 1 1  -15   15   17 o   11.518   0.4755  132.661   10.940  124.118   15.096  142.109   15.876   11.129   0.6782   11.908   0.6666 -0.7797060 0.9509822 
1 1 1  -15   15   18 o   19.227   0.5305  372.329   18.963  374.988   22.970  366.637   33.605   19.346   0.5937   19.108   0.8793 0.2380543 1.060970 
1 1 1  -15   15   19 o   8.4570   0.6915   74.068   10.385   76.817   12.281   67.168   19.457   8.7520   0.7016   8.1620   1.1919 0.5899992 1.383090 
1 1 1  -15   15   20 f   26.498   0.5515  695.052   27.496  676.797   33.405  733.401   48.418   25.982   0.6429   27.014   0.8962 -1.031900 1.102906 
1 1 1  -15   15   21 o   23.986   0.5419  571.804   24.371  561.248   29.561  594.198   43.058   23.660   0.6247   24.312   0.8855 -0.6525593 1.083702 
1 1 1  -15   15   22 o   18.288   0.5433  340.443   18.279  348.084   22.042  323.614   32.711   18.636   0.5914   17.940   0.9117 0.6953049 1.086687 
1 1 1  -15   15   23 o   7.5170   0.7206   55.262   10.432   62.930   17.734   51.205   12.899   7.8985   1.1226   7.1356   0.9039 0.7628813 1.441269 
1 1 1  -15   15   24 o   9.5562   0.6338   89.767   11.630   99.421   19.812   84.692   14.365   9.9318   0.9974   9.1805   0.7824 0.7513151 1.267625 
1 1 1  -15   15   25 o   41.264   0.6979  1723.17   54.400  1696.31   93.434  1736.95   66.911   40.964   1.1404   41.564   0.8049 -0.6002731 1.395886 
1 1 1  -15   15   26 o   15.412   0.5539  239.546   16.177  235.900   27.613  241.451   19.961   15.311   0.9018   15.514   0.6433 -0.2030525 1.107723 
1 1 1  -15   15   27 o   26.156   0.4715  686.132   24.648  661.897   34.114  712.604   35.654   25.674   0.6644   26.638   0.6692 -0.9644489 0.9430032 
1 1 1  -15   15   28 o   15.751   0.4687  249.555   14.714  254.043   20.104  244.378   21.593   15.906   0.6319   15.595   0.6923 0.3118238 0.9373593 
1 1 1  -15   15   29 o   3.5121   0.8807   4.3829   8.8270  -7.6025   11.376   22.518   13.993   2.3577   1.0780   4.6666   1.3931 -2.308903 1.761467 
1 1 1  -15   15   30 o   19.581   0.5643  375.274   20.516  358.114   24.528  415.249   37.436   18.880   0.6496   20.282   0.9229 -1.402498 1.128557 
1 1 1  -15   15   31 o   28.607   0.6018  813.995   32.163  794.597   38.841  856.313   57.368   28.112   0.6908   29.102   0.9856 -0.9897060 1.203635 
1 1 1  -15   15   32 o   11.807   0.7811  140.952   18.408  134.120   25.076  148.937   27.109   11.500   1.0903   12.114   1.1189 -0.6140966 1.562234 
1 1 1  -15   15   33 o   22.125   0.6899  495.227   30.505  469.194   42.556  522.743   43.751   21.524   0.9886   22.726   0.9626 -1.202522 1.379808 
1 1 1  -15   15   34 o   30.117   0.7319  919.986   44.073  891.715   61.724  949.394   62.952   29.643   1.0411   30.592   1.0289 -0.9489002 1.463758 
1 1 1  -15   15   35 o   11.327   0.7753  129.486   17.563  129.486   17.563   0.0000   0.0000   11.327   0.7753  ?   ?       ?      ? 
1 1 1  -15   15   36 o   20.914   0.5801  437.609   22.864  428.606   27.863  456.168   40.006   20.625   0.6755   21.203   0.9434 -0.5777969 1.160281 
1 1 1  -15   15   37 o   18.733   0.6165  359.192   21.327  364.967   25.767  346.628   38.004   19.025   0.6772   18.440   1.0305 0.5844383 1.233055 
1 1 1  -15   15   38 o   29.799   0.5168  897.656   30.777  847.356   42.982  950.581   44.089   28.937   0.7427   30.661   0.7190 -1.723293 1.033677 
1 1 1  -15   15   39 o   11.919   0.5809  144.624   13.727  146.005   18.305  142.849   20.748   11.997   0.7629   11.840   0.8762 0.1570673 1.161746 
1 1 1  -15   15   40 o   9.5963   0.6666   94.563   12.687   96.084   16.970   92.636   19.103   9.7000   0.8748   9.4926   1.0062 0.2073784 1.333288 
1 1 1  -15   15   41 o   5.3321   1.0277   31.030   11.171   28.770   14.744   34.075   17.117   5.1198   1.3998   5.5444   1.5050 -0.4246321 2.055366 
1 1 1  -15   15   42 o   7.5335   0.7963   59.358   11.890   59.767   15.846   58.833   17.988   7.5858   1.0444   7.4812   1.2022 0.1045613 1.592510 
1 1 1  -15   15   43 o   6.6697   0.8795   45.778   11.280   23.904   14.569   78.519   17.824   4.6633   1.4279   8.6761   1.0272 -4.012796 1.759007 
1 1 1  -15   15   44 o   9.6850   0.8270  105.140   14.085  112.193   16.800   88.445   25.845   10.423   0.8059   8.9468   1.4444 1.476438 1.653983 
1 1 1  -15   15   45 o   13.154   0.7234  187.723   16.972  193.767   20.174  173.090   31.391   13.706   0.7360   12.601   1.2455 1.104903 1.446714 
1 1 1  -15   15   46 o   2.8481   0.9379 -12.2882   11.886 -16.9969   14.364  -2.0608   21.170   2.2953   1.0989   3.4010   1.5203 -1.105747 1.875880 
1 1 1  -15   15   47 o   14.139   0.6538  205.992   17.800  240.035   30.309  188.069   21.992   14.910   1.0164   13.369   0.8225 1.540617 1.307530 
1 1 1  -15   15   48 o   3.1916   0.9860  -1.9735   11.559   14.560   19.871 -10.4299   14.211   3.9363   1.6035   2.4470   1.1480 1.489289 1.972057 
1 1 1  -15   16    1 f   41.542   0.7790  1776.80   59.512  1854.27   72.172  1612.24  105.194   43.022   0.8388   40.062   1.3129 2.959312 1.557955 
1 1 1  -15   16    2 o   42.908   0.7679  1858.47   61.188  1878.80   74.113  1814.95  108.438   43.304   0.8557   42.512   1.2754 0.7916946 1.535868 
1 1 1  -15   16    3 o   35.718   0.6931  1276.99   45.956  1273.66   55.458  1284.28   82.103   35.660   0.7776   35.775   1.1475 -0.1151047 1.386128 
1 1 1  -15   16    4 o   28.001   0.6660  811.121   33.923  850.609   40.869  723.651   60.827   29.146   0.7011   26.856   1.1325 2.290825 1.331934 
1 1 1  -15   16    5 o   38.727   0.7423  1540.27   52.660  1598.64   63.563  1412.52   94.031   39.949   0.7955   37.505   1.2536 2.444176 1.484693 
1 1 1  -15   16    6 o   52.297   0.8854  2824.26   84.959  2954.41  102.935  2546.14  150.476   54.288   0.9480   50.306   1.4956 3.981735 1.770765 
1 1 1  -15   16    7 o   42.878   0.7401  1825.54   59.093  1793.88   71.243  1895.35  105.792   42.312   0.8419   43.444   1.2176 -1.132656 1.480274 
1 1 1  -15   16    8 o   44.408   0.7526  1964.82   62.256  1940.73   75.175  2017.43  111.072   44.005   0.8542   44.811   1.2393 -0.8063660 1.505175 
1 1 1  -15   16    9 o   42.420   0.7398  1806.89   58.142  1808.36   70.108  1803.66  104.051   42.477   0.8253   42.363   1.2281 0.1133423 1.479606 
1 1 1  -15   16   10 o   24.918   0.4726  622.228   23.541  633.633   32.936  610.316   33.661   25.153   0.6547   24.684   0.6818 0.4687634 0.9452912 
1 1 1  -15   16   11 o   59.427   0.7320  3545.87   87.001  3520.92  122.356  3571.40  123.732   59.216   1.0331   59.638   1.0374 -0.4219856 1.464064 
1 1 1  -15   16   12 o   26.538   0.4714  705.947   25.000  720.539   34.906  690.577   35.823   26.820   0.6507   26.255   0.6822 0.5657425 0.9428123 
1 1 1  -15   16   13 o   27.576   0.4740  762.228   26.124  775.333   36.497  748.458   37.410   27.820   0.6559   27.332   0.6844 0.4885426 0.9479542 
1 1 1  -15   16   14 o   40.074   0.5590  1610.62   44.786  1622.36   62.680  1598.38   64.016   40.225   0.7791   39.924   0.8017 0.3016129 1.117943 
1 1 1  -15   16   15 o   72.522   0.8552  5295.85  124.029  5297.13  174.575  5294.54  176.245   72.533   1.2034   72.511   1.2153 0.2261353E-01 1.710308 
1 1 1  -15   16   16 o   4.0810   0.8674   16.861   7.7709   20.626   10.827   12.862   11.160   4.4492   1.1925   3.7128   1.2599 0.7364337 1.734729 
1 1 1  -15   16   17 o   16.449   0.4389  271.457   14.416  277.133   19.950  265.255   20.854   16.630   0.5998   16.268   0.6410 0.3626347 0.8778382 
1 1 1  -15   16   18 o   5.7463   0.8647   33.700   8.8540   33.422   10.364   34.454   17.036   5.7671   0.8985   5.7254   1.4778 0.4173088E-01 1.729476 
1 1 1  -15   16   19 o   14.248   0.5300  196.265   14.158  183.493   17.011  225.061   25.543   13.529   0.6287   14.967   0.8533 -1.438110 1.059911 
1 1 1  -15   16   20 o   28.647   0.5690  816.246   30.667  801.142   37.316  847.674   53.827   28.263   0.6602   29.031   0.9271 -0.7679348 1.138094 
1 1 1  -15   16   21 o   36.231   0.6302  1305.02   43.052  1276.87   52.466  1363.05   75.329   35.670   0.7354   36.793   1.0237 -1.123024 1.260473 
1 1 1  -15   16   22 o   9.3995   0.6268   83.343   10.844   75.733   12.768  103.039   20.540   8.6856   0.7350   10.113   1.0155 -1.427822 1.253574 
1 1 1  -15   16   23 f   13.833   0.5586  189.068   14.193  184.292   16.892  200.535   26.174   13.554   0.6231   14.112   0.9274 -0.5577679 1.117292 
1 1 1  -15   16   24 f   19.119   0.5454  369.534   19.852  360.016   33.468  374.701   24.659   18.913   0.8848   19.325   0.6380 -0.4117908 1.090848 
1 1 1  -15   16   25 o   18.859   0.5541  363.548   19.830  337.073   33.202  378.229   24.725   18.301   0.9071   19.417   0.6367 -1.116640 1.108252 
1 1 1  -15   16   26 o   19.819   0.6415  395.228   25.392  383.521   34.841  408.492   37.085   19.509   0.8929   20.130   0.9212 -0.6202259 1.282905 
1 1 1  -15   16   27 o   10.590   0.7567  111.788   15.878   93.158   21.175  135.719   23.999   9.5927   1.1037   11.587   1.0356 -1.994201 1.513469 
1 1 1  -15   16   28 o   19.065   0.5740  367.999   20.096  371.046   24.113  361.073   36.361   19.222   0.6272   18.909   0.9615 0.3134956 1.147986 
1 1 1  -15   16   29 f   13.126   0.6704  173.142   17.598  173.142   17.598   0.0000   0.0000   13.126   0.6704  ?   ?       ?      ? 
1 1 1  -15   16   30 o   27.848   0.6789  779.554   37.814  779.554   37.814   0.0000   0.0000   27.848   0.6789  ?   ?       ?      ? 
1 1 1  -15   16   31 o   12.464   0.6986  170.022   15.042  186.235   17.854  130.360   27.924   13.612   0.6558   11.317   1.2338 2.295786 1.397236 
1 1 1  -15   16   32 o   4.3188   1.0534   14.401   11.436   28.600   18.108   4.9817   14.749   5.2385   1.5895   3.3990   1.3827 1.839464 2.106718 
1 1 1  -15   16   33 o   17.045   0.5984  293.773   19.282  291.935   33.138  294.714   23.710   16.978   0.9759   17.112   0.6928 -0.1343212 1.196802 
1 1 1  -15   16   34 o   7.7969   0.8852   63.203   12.993   62.842   21.244   63.419   16.422   7.6947   1.4332   7.8991   1.0395 -0.2043839 1.770447 
1 1 1  -15   16   35 o   12.457   0.6613  157.776   15.411  158.572   18.773  156.131   26.987   12.536   0.7487   12.377   1.0902 0.1587114 1.322531 
1 1 1  -15   16   36 o   12.770   0.6368  159.062   15.316  147.600   18.466  184.334   27.419   12.087   0.7639   13.453   1.0190 -1.366790 1.273555 
1 1 1  -15   16   37 o   14.866   0.6100  217.227   17.136  203.724   20.765  246.054   30.339   14.196   0.7314   15.536   0.9764 -1.339980 1.219930 
1 1 1  -15   16   38 o   9.3227   0.6968   92.841   12.397  112.890   16.615   67.658   18.621   10.547   0.7876   8.0984   1.1497 2.448602 1.393604 
1 1 1  -15   16   39 o   16.764   0.5088  284.350   17.027  276.794   23.245  293.100   25.013   16.530   0.7031   16.999   0.7357 -0.4695606 1.017675 
1 1 1  -15   16   40 o   10.118   0.6435  106.339   12.811  114.922   17.136   95.461   19.289   10.614   0.8072   9.6221   1.0024 0.9916830 1.286990 
1 1 1  -15   16   41 o   10.920   0.6157  121.199   13.386  108.840   17.985  136.548   20.043   10.301   0.8730   11.539   0.8685 -1.238355 1.231387 
1 1 1  -15   16   42 o   16.206   0.5221  267.528   16.899  255.741   23.188  280.879   24.678   15.829   0.7325   16.583   0.7441 -0.7543488 1.044108 
1 1 1  -15   16   43 o   8.4913   0.7139   74.107   12.010   62.760   15.878   89.280   18.360   7.7390   1.0258   9.2437   0.9931 -1.504648 1.427802 
1 1 1  -15   16   44 o   19.869   0.5082  405.701   20.165  375.799   27.985  437.989   29.081   19.098   0.7327   20.641   0.7045 -1.542747 1.016408 
1 1 1  -15   16   45 o   7.2069   1.0253   59.247   12.983   58.971   15.226   59.984   24.852   7.4429   1.0229   6.9709   1.7772 0.4720287 2.050504 
1 1 1  -15   16   46 o   11.626   0.8311  159.069   16.944  176.303   20.520  122.138   30.038   12.982   0.7903   10.271   1.4623 2.711342 1.662221 
1 1 1  -15   16   47 o   3.0663   0.9765  -4.9392   11.600 -10.6270   13.911   8.0399   21.015   2.4204   1.1356   3.7121   1.5890 -1.291711 1.953093 
1 1 1  -15   17    1 o   24.185   0.6496  605.023   28.728  635.113   34.753  540.096   51.051   25.180   0.6901   23.190   1.1007 1.990240 1.299160 
1 1 1  -15   17    2 o   33.595   0.7054  1163.44   43.384  1213.78   52.429  1054.11   77.266   34.804   0.7532   32.386   1.1929 2.418835 1.410796 
1 1 1  -15   17    3 o   20.648   0.6458  448.687   24.083  481.847   29.095  376.534   42.917   21.934   0.6632   19.362   1.1083 2.571556 1.291570 
1 1 1  -15   17    4 o   6.2209   0.9262   42.435   10.919   49.398   13.697   30.290   18.088   7.0164   0.9760   5.4254   1.5745 1.590957 1.852447 
1 1 1  -15   17    5 o   60.947   0.9680  3793.24  109.310  3886.56  132.676  3596.01  192.871   62.213   1.0663   59.682   1.6158 2.531078 1.935961 
1 1 1  -15   17    6 o   34.257   0.6965  1200.95   43.614  1237.12   52.452  1119.91   78.513   35.136   0.7464   33.378   1.1761 1.757599 1.392971 
1 1 1  -15   17    7 o   45.772   0.8029  2146.09   67.572  2213.34   81.658  2000.00  120.350   46.978   0.8691   44.565   1.3503 2.412651 1.605790 
1 1 1  -15   17    8 o   30.498   0.6511  938.612   36.406  946.866   43.627  919.681   66.070   30.741   0.7096   30.256   1.0919 0.4851570 1.302180 
1 1 1  -15   17    9 o   27.435   0.4848  754.840   26.571  790.001   37.411  719.052   37.744   28.082   0.6661   26.789   0.7045 1.293484 0.9695253 
1 1 1  -15   17   10 o   30.990   0.5034  962.326   31.193  958.951   43.678  965.838   44.561   30.935   0.7060   31.045   0.7177 -0.1098118 1.006708 
1 1 1  -15   17   11 o   9.4570   0.5382   89.766   10.167   92.851   14.196   86.518   14.567   9.6247   0.7375   9.2893   0.7841 0.3354702 1.076423 
1 1 1  -15   17   12 o   28.414   0.4836  809.656   27.460  828.034   38.333  790.282   39.357   28.747   0.6667   28.081   0.7008 0.6659279 0.9672825 
1 1 1  -15   17   13 o   17.115   0.4460  293.720   15.253  299.956   21.247  287.089   21.909   17.303   0.6140   16.927   0.6472 0.3769169 0.8920752 
1 1 1  -15   17   14 o   41.516   0.5705  1729.75   47.350  1742.21   66.265  1716.74   67.685   41.671   0.7951   41.361   0.8182 0.3097992 1.140907 
1 1 1  -15   17   15 o   28.559   0.4765  817.611   27.207  814.203   37.897  821.236   39.084   28.499   0.6649   28.620   0.6828 -0.1208763 0.9530648 
1 1 1  -15   17   16 o   49.009   0.6326  2413.26   61.995  2408.39   86.797  2418.33   88.577   48.961   0.8864   49.057   0.9028 -0.9664154E-01 1.265197 
1 1 1  -15   17   17 o   30.959   0.4897  961.959   30.293  977.121   42.170  945.792   43.545   31.214   0.6755   30.705   0.7091 0.5089817 0.9793369 
1 1 1  -15   17   18 o   23.835   0.4471  569.090   21.295  557.730   29.361  581.697   30.931   23.586   0.6224   24.085   0.6421 -0.4994278 0.8942742 
1 1 1  -15   17   19 o   28.302   0.5727  805.684   30.373  807.907   37.010  801.098   53.156   28.384   0.6520   28.221   0.9418 0.1627789 1.145424 
1 1 1  -15   17   20 o   19.617   0.5253  380.238   19.312  369.492   23.361  403.435   34.321   19.198   0.6084   20.036   0.8565 -0.8380089 1.050575 
1 1 1  -15   17   21 o   26.472   0.5525  687.412   27.509  657.262   33.285  752.393   48.865   25.596   0.6502   27.348   0.8934 -1.751232 1.104949 
1 1 1  -15   17   22 f   14.317   0.5733  208.192   14.862  211.132   17.679  201.111   27.440   14.508   0.6093   14.126   0.9713 0.3821135 1.146579 
1 1 1  -15   17   23 o   26.420   0.5664  696.972   27.967  688.701   33.873  714.682   49.567   26.199   0.6465   26.641   0.9303 -0.4419136 1.132842 
1 1 1  -15   17   24 o   23.838   0.6508  572.338   30.992  577.421   42.927  566.804   44.790   23.952   0.8961   23.723   0.9440 0.2295761 1.301596 
1 1 1  -15   17   25 o   6.6754   0.9810   45.216   13.018   26.649   17.344   69.175   19.702   5.0909   1.5579   8.2598   1.1926 -3.168917 1.961998 
1 1 1  -15   17   26 o   29.713   0.6936  890.418   41.191  846.979   57.193  937.233   59.374   28.959   0.9875   30.467   0.9744 -1.507845 1.387273 
1 1 1  -15   17   27 o   26.321   0.6710  698.592   35.295  675.487   48.804  723.928   51.106   25.867   0.9434   26.775   0.9543 -0.9084644 1.341901 
1 1 1  -15   17   28 o   15.459   0.5829  242.733   17.286  233.690   28.564  247.959   21.713   15.213   0.9388   15.705   0.6913 -0.4922276 1.165836 
1 1 1  -15   17   29 o   24.831   0.4743  619.022   23.539  586.886   32.722  653.484   33.886   24.163   0.6771   25.499   0.6644 -1.336590 0.9486716 
1 1 1  -15   17   30 o   6.0763   0.8820   38.286   10.172   35.852   13.020   42.098   16.296   5.8438   1.1550   6.3088   1.3333 -0.4649758 1.763956 
1 1 1  -15   17   31 o   25.471   0.5876  650.236   28.472  668.454   48.710  640.782   35.091   25.707   0.9474   25.235   0.6953 0.4711990 1.175156 
1 1 1  -15   17   32 o   11.557   0.6622  132.100   14.918  148.403   24.505  122.502   18.803   12.099   1.0127   11.015   0.8536 1.084896 1.324398 
1 1 1  -15   17   33 o   12.144   0.6683  150.294   15.423  146.691   26.088  152.230   19.123   12.006   1.0864   12.283   0.7785 -0.2765350 1.336554 
1 1 1  -15   17   34 o   35.535   0.7722  1287.99   54.816  1245.84   78.512  1328.08   76.568   34.947   1.1233   36.122   1.0599 -1.174183 1.544380 
1 1 1  -15   17   35 o   7.7213   1.0106   63.232   14.968   60.708   20.101   66.372   22.423   7.5594   1.3804   7.8831   1.4765 -0.3237109 2.021277 
1 1 1  -15   17   36 o   12.327   0.6511  149.267   15.304  138.269   18.693  171.626   26.653   11.686   0.7998   12.968   1.0277 -1.281621 1.302231 
1 1 1  -15   17   37 o   12.810   0.5438  165.645   13.890  148.673   19.028  185.004   20.322   12.106   0.7859   13.513   0.7520 -1.406563 1.087662 
1 1 1  -15   17   38 o   7.1266   0.8106   52.770   11.172   43.024   15.138   64.427   16.556   6.3369   1.2388   7.9162   1.0457 -1.579361 1.621161 
1 1 1  -15   17   39 o   10.338   0.6246  108.332   12.751   86.517   17.220  134.817   18.973   9.1820   0.9377   11.495   0.8253 -2.313061 1.249145 
1 1 1  -15   17   40 o   12.294   0.5725  154.540   13.963  155.614   18.648  153.170   21.067   12.360   0.7544   12.229   0.8614 0.1313868 1.145003 
1 1 1  -15   17   41 o   7.0685   0.8505   55.040   11.314   62.319   14.869   45.025   17.439   7.7640   0.9575   6.3730   1.4059 1.391012 1.701034 
1 1 1  -15   17   42 o   16.903   0.5146  291.506   17.375  278.862   23.842  305.828   25.375   16.517   0.7218   17.290   0.7338 -0.7738419 1.029254 
1 1 1  -15   17   43 o   11.358   0.5945  133.662   13.438  131.472   18.070  136.373   20.101   11.273   0.8015   11.443   0.8783 -0.1699524 1.189017 
1 1 1  -15   17   44 o   5.4068   0.9995   33.000   11.020   25.178   14.664   43.149   16.704   4.6886   1.4321   6.1250   1.3948 -1.436474 1.999072 
1 1 1  -15   17   45 o   11.802   0.7521  151.111   16.003  152.670   19.052  147.375   29.491   12.100   0.7873   11.505   1.2817 0.5950346 1.504174 
1 1 1  -15   17   46 o   8.5534   0.9593   84.118   14.568   83.882   17.515   84.647   26.244   8.8223   0.9926   8.2846   1.6419 0.5376825 1.918683 
1 1 1  -15   17   47 o   3.5046   1.0405   8.5264   12.272   13.030   14.744  -1.6292   22.141   3.6349   1.4131   3.3744   1.5275 0.2605684 2.080905 
1 1 1  -15   18    1 o   39.370   0.8454  1560.74   66.498  1609.10   92.919  1509.97   95.207   40.003   1.1614   38.738   1.2289 1.264629 1.690841 
1 1 1  -15   18    2 o   6.7233   1.0279   47.336   13.400   47.123   19.556   47.524   18.399   6.7040   1.4964   6.7426   1.4097 -0.3858662E-01 2.055891 
1 1 1  -15   18    3 o   48.206   0.9441  2347.79   90.746  2492.89  126.396  2193.44  130.362   49.764   1.2699   46.648   1.3973 3.116714 1.888182 
1 1 1  -15   18    4 o   15.450   0.6428  251.176   17.954  269.639   21.703  211.150   31.955   16.406   0.6614   14.495   1.1023 1.911152 1.285518 
1 1 1  -15   18    5 o   38.824   0.7333  1535.21   52.391  1569.84   63.200  1459.14   93.674   39.569   0.7986   38.079   1.2300 1.489803 1.466515 
1 1 1  -15   18    6 o   68.802   1.0758  4879.36  136.788  5054.44  166.236  4512.24  240.721   70.889   1.1725   66.715   1.8041 4.173508 2.151640 
1 1 1  -15   18    7 o   5.8966   0.9076   41.026   10.919   57.880   13.859   13.438   17.731   7.5942   0.9125   4.1990   1.5693 3.395174 1.815266 
1 1 1  -15   18    8 o   23.276   0.6383  570.762   26.681  611.197   32.087  480.146   48.034   24.699   0.6496   21.853   1.0990 2.845781 1.276606 
1 1 1  -15   18    9 o   12.693   0.4850  161.489   12.312  159.163   17.441  163.800   17.383   12.602   0.6920   12.785   0.6798 -0.1827269 0.9700730 
1 1 1  -15   18   10 o   38.241   0.5531  1467.09   42.289  1484.79   59.357  1448.85   60.266   38.477   0.7713   38.006   0.7929 0.4715385 1.106153 
1 1 1  -15   18   11 o   17.593   0.4487  310.366   15.774  315.623   21.954  304.755   22.680   17.748   0.6185   17.438   0.6503 0.3100376 0.8974494 
1 1 1  -15   18   12 o   20.743   0.4496  431.103   18.638  427.845   25.855  434.628   26.893   20.662   0.6257   20.824   0.6457 -0.1617012 0.8991161 
1 1 1  -15   18   13 o   24.407   0.4585  597.049   22.363  595.359   30.958  598.894   32.338   24.372   0.6351   24.441   0.6615 -0.6984520E-01 0.9170691 
1 1 1  -15   18   14 o   3.3940   0.7799   7.4517   7.2163  -4.5097   9.9184   20.905   10.519   2.3161   1.0376   4.4719   1.1646 -2.155725 1.559775 
1 1 1  -15   18   15 o   10.157   0.5018  103.395   10.157   91.791   14.106  115.891   14.638   9.5642   0.7374   10.749   0.6809 -1.185196 1.003676 
1 1 1  -15   18   16 o   24.034   0.4539  579.624   21.788  587.263   30.147  571.270   31.525   24.202   0.6228   23.866   0.6604 0.3356819 0.9077864 
1 1 1  -15   18   17 o   18.211   0.4422  330.849   16.065  302.411   21.892  364.029   23.647   17.367   0.6303   19.055   0.6205 -1.688133 0.8844438 
1 1 1  -15   18   18 o   18.992   0.5195  356.962   18.444  348.192   22.276  376.078   32.888   18.638   0.5976   19.347   0.8500 -0.7086258 1.039021 
1 1 1  -15   18   19 o   36.232   0.6291  1303.40   43.046  1270.34   52.499  1371.21   75.196   35.572   0.7379   36.892   1.0191 -1.319942 1.258242 
1 1 1  -15   18   20 o   15.744   0.5384  245.762   15.596  240.832   18.609  257.396   28.587   15.496   0.6004   15.992   0.8938 -0.4960461 1.076723 
1 1 1  -15   18   21 o   25.485   0.5517  640.316   26.361  618.151   31.857  688.455   46.948   24.820   0.6418   26.150   0.8977 -1.330259 1.103483 
1 1 1  -15   18   22 o   25.643   0.5557  648.108   26.662  626.225   32.168  696.135   47.654   24.984   0.6438   26.301   0.9059 -1.316450 1.111378 
1 1 1  -15   18   23 o   24.306   0.5672  599.406   25.528  608.534   30.888  579.736   45.344   24.627   0.6271   23.986   0.9452 0.6411076 1.134342 
1 1 1  -15   18   24 o   15.233   0.5529  226.818   15.624  216.396   18.662  251.242   28.568   14.681   0.6356   15.786   0.9049 -1.105179 1.105788 
1 1 1  -15   18   25 o   14.234   0.5787  209.426   15.640  185.392   25.778  223.426   19.675   13.553   0.9510   14.914   0.6596 -1.361122 1.157357 
1 1 1  -15   18   26 o   31.992   0.6270  1050.04   37.798  977.042   64.226  1088.71   46.751   31.079   1.0333   32.906   0.7104 -1.827169 1.253904 
1 1 1  -15   18   27 o   22.121   0.5736  503.036   24.157  458.001   39.940  529.013   30.334   21.298   0.9377   22.945   0.6610 -1.647280 1.147249 
1 1 1  -15   18   28 o   20.527   0.5680  429.462   22.331  406.529   36.859  442.762   28.070   20.066   0.9184   20.988   0.6687 -0.9221897 1.136073 
1 1 1  -15   18   29 o   47.623   0.6300  2289.06   59.965  2179.60   84.256  2401.41   85.361   46.462   0.9067   48.785   0.8749 -2.322987 1.259976 
1 1 1  -15   18   30 o   14.097   0.5056  198.936   14.209  186.923   19.171  213.578   21.166   13.629   0.7033   14.565   0.7266 -0.9362507 1.011250 
1 1 1  -15   18   31 o   19.709   0.5979  402.054   22.165  361.393   37.416  424.038   27.512   18.887   0.9905   20.531   0.6700 -1.643671 1.195852 
1 1 1  -15   18   32 o   14.386   0.6255  209.919   17.317  207.255   28.586  211.464   21.765   14.291   1.0001   14.481   0.7515 -0.1905718 1.251020 
1 1 1  -15   18   33 o   18.717   0.6069  360.002   21.407  337.055   36.426  372.107   26.458   18.216   0.9999   19.218   0.6883 -1.002605 1.213887 
1 1 1  -15   18   34 o   9.9396   0.8524  101.044   16.897   98.371   22.925  104.224   25.004   9.8032   1.1692   10.076   1.2408 -0.2727575 1.704879 
1 1 1  -15   18   35 o   3.3542   1.0109   1.4587   10.983   1.1846   13.040   2.1281   20.377   2.9904   1.2648   3.7181   1.5774 -0.7276454 2.021849 
1 1 1  -15   18   36 o   16.558   0.5935  275.900   18.537  270.660   22.627  286.592   32.325   16.363   0.6914   16.752   0.9648 -0.3895054 1.186954 
1 1 1  -15   18   37 o   8.1011   0.7043   67.754   11.308   71.990   15.328   62.697   16.749   8.3968   0.9127   7.8054   1.0729 0.5913591 1.408613 
1 1 1  -15   18   38 o   5.0120   0.9265   24.376   10.260   9.1748   13.421   45.754   15.916   3.5071   1.3524   6.5169   1.2667 -3.009829 1.853011 
1 1 1  -15   18   39 o   3.6086   0.9428   7.5171   9.7884  -3.2421   13.072   21.249   14.768   2.7312   1.2093   4.4859   1.4467 -1.754703 1.885542 
1 1 1  -15   18   40 o   8.7155   0.6863   78.299   11.942   74.981   16.302   82.140   17.542   8.5209   0.9566   8.9101   0.9844 -0.3892336 1.372629 
1 1 1  -15   18   41 o   7.6838   0.7629   61.195   11.640   56.525   15.389   67.441   17.797   7.3552   1.0461   8.0123   1.1106 -0.6570568 1.525704 
1 1 1  -15   18   42 o   2.7347   0.8656  -4.2166   9.8089  -0.1125   12.822 -10.0077   15.231   2.8254   1.2255   2.6440   1.2227 0.1814647 1.731176 
1 1 1  -15   18   43 o   10.977   0.6060  125.466   13.267  123.701   18.052  127.537   19.563   10.909   0.8274   11.046   0.8855 -0.1373653 1.211928 
1 1 1  -15   18   44 o   8.7741   0.7006   80.751   12.082   62.433   16.198  103.728   18.141   7.6282   1.0617   9.9200   0.9144 -2.291752 1.401153 
1 1 1  -15   18   45 o   9.4122   0.6848   95.177   12.843   99.747   17.753   90.160   18.603   9.6824   0.9168   9.1420   1.0175 0.5404921 1.369554 
1 1 1  -15   18   46 o   3.8923   0.9841  -4.6104   11.940 -27.8836   14.547   43.454   20.905   2.0161   0.9953   5.7684   1.6980 -3.752270 1.968217 
1 1 1  -15   19    1 o   42.846   0.8869  1854.21   75.816  1968.81  106.152  1734.88  108.320   44.214   1.2004   41.477   1.3058 2.736645 1.773724 
1 1 1  -15   19    2 o   10.027   0.7963  101.593   15.854   87.428   22.364  115.906   22.480   9.3174   1.2001   10.737   1.0468 -1.419690 1.592526 
1 1 1  -15   19    3 o   16.100   0.7030  261.597   22.537  280.211   31.248  241.418   32.536   16.704   0.9354   15.496   1.0498 1.207925 1.406087 
1 1 1  -15   19    4 o   24.115   0.7090  586.591   34.053  616.452   46.874  553.216   49.555   24.774   0.9460   23.456   1.0564 1.317822 1.418057 
1 1 1  -15   19    5 o   33.673   0.7818  1145.43   52.426  1212.01   72.356  1071.85   76.065   34.719   1.0420   32.627   1.1657 2.091454 1.563517 
1 1 1  -15   19    6 o   21.778   0.6929  479.951   29.954  514.839   40.966  439.870   43.909   22.642   0.9046   20.914   1.0498 1.728586 1.385758 
1 1 1  -15   19    7 o   8.5693   0.8298   73.995   14.211   73.246   20.440   74.695   19.770   8.5260   1.1987   8.6126   1.1477 -0.8662319E-01 1.659578 
1 1 1  -15   19    8 o   18.878   0.5418  339.399   19.544  418.939   34.245  300.978   23.801   20.429   0.8382   17.326   0.6868 3.102411 1.083640 
1 1 1  -15   19    9 o   32.025   0.5144  1028.68   32.942  1051.56   46.688  1005.99   46.487   32.380   0.7209   31.669   0.7339 0.7109547 1.028790 
1 1 1  -15   19   10 o   16.297   0.4772  266.375   15.548  263.552   22.247  269.071   21.738   16.212   0.6861   16.382   0.6635 -0.1703529 0.9544473 
1 1 1  -15   19   11 o   15.115   0.4794  229.100   14.488  236.205   20.547  222.073   20.433   15.348   0.6694   14.881   0.6865 0.4672661 0.9588371 
1 1 1  -15   19   12 o   10.627   0.5003  113.211   10.578  112.560   14.236  114.012   15.806   10.594   0.6719   10.659   0.7414 -0.6484699E-01 1.000548 
1 1 1  -15   19   13 f   18.690   0.4446  348.430   16.577  319.879   22.560  381.934   24.439   17.862   0.6315   19.518   0.6261 -1.656227 0.8892372 
1 1 1  -15   19   14 o   4.8470   0.9380   24.240   8.8086   24.293   10.474   24.111   16.281   4.8139   1.1105   4.8802   1.5120 -0.6630135E-01 1.876039 
1 1 1  -15   19   15 o   22.635   0.5285  506.660   22.699  491.039   27.790  537.977   39.347   22.131   0.6279   23.139   0.8502 -1.008528 1.056934 
1 1 1  -15   19   16 o   18.616   0.5187  339.638   18.196  324.492   22.051  371.953   32.210   17.991   0.6128   19.241   0.8370 -1.250147 1.037370 
1 1 1  -15   19   17 o   8.8047   0.6798   84.026   10.464   92.058   12.491   65.125   19.161   9.5802   0.6519   8.0293   1.1932 1.550903 1.359671 
1 1 1  -15   19   18 o   43.204   0.7109  1887.29   57.654  1898.63   70.439  1864.26  100.352   43.461   0.8104   42.947   1.1683 0.5140305 1.421852 
1 1 1  -15   19   19 o   14.198   0.5228  191.959   13.895  174.647   16.600  232.469   25.393   13.193   0.6291   15.202   0.8352 -2.008920 1.045614 
1 1 1  -15   19   20 o   22.982   0.5413  528.215   23.221  523.953   28.118  537.354   41.178   22.856   0.6151   23.108   0.8910 -0.2522297 1.082698 
1 1 1  -15   19   21 o   13.114   0.5931  182.777   13.738  196.031   16.369  151.209   25.264   13.982   0.5854   12.245   1.0316 1.736983 1.186114 
1 1 1  -15   19   22 o   19.403   0.5541  380.554   19.779  383.571   23.760  373.747   35.692   19.551   0.6077   19.255   0.9268 0.2963543 1.108273 
1 1 1  -15   19   23 o   14.973   0.5715  224.435   15.619  222.660   18.582  228.708   28.835   14.893   0.6239   15.053   0.9577 -0.1609058 1.143009 
1 1 1  -15   19   24 o   21.719   0.5577  474.066   22.465  472.845   27.094  476.751   40.185   21.701   0.6243   21.738   0.9243 -0.3692245E-01 1.115371 
1 1 1  -15   19   25 o   9.5031   0.5543   89.309   10.322   66.965   13.716  118.489   15.674   8.1518   0.8413   10.854   0.7220 -2.702614 1.108608 
1 1 1  -15   19   26 o   14.320   0.5768  204.891   15.895  212.812   26.578  200.479   19.834   14.521   0.9152   14.120   0.7023 0.4002142 1.153595 
1 1 1  -15   19   27 o   29.604   0.6970  886.778   41.238  914.146   57.877  858.559   58.770   30.076   0.9622   29.132   1.0087 0.9438953 1.394026 
1 1 1  -15   19   28 o   11.457   0.7595  130.163   17.209  109.769   22.555  158.572   26.622   10.405   1.0839   12.509   1.0641 -2.103949 1.518947 
1 1 1  -15   19   29 f   42.012   0.7285  1820.54   57.544  1693.46   98.135  1887.14   71.038   40.771   1.2035   43.252   0.8212 -2.481846 1.456985 
1 1 1  -15   19   30 o   18.895   0.5917  365.204   21.231  344.437   35.651  376.616   26.428   18.444   0.9665   19.346   0.6830 -0.9021721 1.183453 
1 1 1  -15   19   31 o   27.633   0.6279  788.877   32.443  724.636   55.735  821.797   39.899   26.703   1.0436   28.563   0.6984 -1.860104 1.255746 
1 1 1  -15   19   32 o   24.216   0.6050  599.492   27.648  573.732   47.202  612.946   34.112   23.768   0.9930   24.665   0.6915 -0.8965340 1.210028 
1 1 1  -15   19   33 o   23.079   0.6954  541.982   32.056  512.379   45.413  571.382   45.257   22.439   1.0119   23.719   0.9540 -1.279631 1.390741 
1 1 1  -15   19   34 o   3.3263   0.9748   2.8924   11.008   11.104   12.718 -21.6296   21.979   3.6283   1.3341   3.0242   1.4216 0.6040335 1.949561 
1 1 1  -15   19   35 o   4.2573   1.0332   17.669   11.570   26.348   13.821  -2.6520   21.149   4.9507   1.3560   3.5639   1.5594 1.386786 2.066490 
1 1 1  -15   19   36 o   3.7697   0.9123   6.8867   9.7781  -8.4663   12.909   27.549   14.976   2.4916   1.1426   5.0479   1.4224 -2.556262 1.824509 
1 1 1  -15   19   37 o   19.018   0.4890  366.419   18.597  362.562   26.009  370.454   26.603   18.917   0.6875   19.118   0.6957 -0.2017460 0.9780815 
1 1 1  -15   19   38 o   16.820   0.5003  287.275   16.800  265.019   23.463  310.688   24.065   16.145   0.7267   17.495   0.6878 -1.350845 1.000517 
1 1 1  -15   19   39 o   3.4048   0.9512   7.7632   9.6212   10.125   12.896   4.7987   14.449   3.5176   1.3332   3.2921   1.3572 0.2255294 1.902444 
1 1 1  -15   19   40 o   8.8077   0.6842   80.210   11.861   62.574   16.223  100.459   17.384   7.7434   1.0475   9.8720   0.8805 -2.128680 1.368408 
1 1 1  -15   19   41 o   17.401   0.5020  309.236   17.442  286.796   24.091  333.957   25.286   16.733   0.7199   18.068   0.6997 -1.335272 1.003931 
1 1 1  -15   19   42 o   7.5883   0.7432   60.823   11.207   57.980   14.901   64.526   17.006   7.4041   1.0063   7.7725   1.0940 -0.3683629 1.486395 
1 1 1  -15   19   43 o   9.0910   0.6889   86.651   12.463   77.508   16.709   98.118   18.712   8.5545   0.9766   9.6275   0.9718 -1.073010 1.377726 
1 1 1  -15   19   44 f   7.2020   0.8221   56.229   11.417   45.275   14.999   71.321   17.605   6.3041   1.2338   8.0998   1.0868 -1.795641 1.644158 
1 1 1  -15   19   45 o   6.3672   0.9625   48.100   11.896   43.256   16.807   52.963   16.841   5.9907   1.4237   6.7438   1.2957 -0.7531891 1.925051 
1 1 1  -15   20    1 o   28.742   0.6668  850.070   35.268  883.415   42.744  778.952   62.424   29.677   0.7201   27.806   1.1225 1.870453 1.333627 
1 1 1  -15   20    2 o   5.6093   0.9391   30.752   10.213   22.875   12.794   44.586   16.955   4.6929   1.3120   6.5257   1.3439 -1.832854 1.878143 
1 1 1  -15   20    3 o   20.458   0.6203  429.598   23.237  444.280   28.013  397.214   41.605   21.051   0.6654   19.866   1.0471 1.184336 1.240645 
1 1 1  -15   20    4 o   19.094   0.6611  393.426   22.515  435.953   27.293  302.835   39.834   20.853   0.6544   17.335   1.1490 3.518505 1.322255 
1 1 1  -15   20    5 o   21.717   0.6211  483.874   24.757  500.384   29.899  447.863   44.156   22.339   0.6692   21.094   1.0467 1.245533 1.242299 
1 1 1  -15   20    6 o   39.880   0.8351  1599.40   66.515  1517.78   91.162  1692.32   97.267   38.797   1.1749   40.963   1.1872 -2.166451 1.670282 
1 1 1  -15   20    7 o   27.000   0.5828  713.636   29.977  791.737   52.001  674.765   36.686   28.064   0.9265   25.936   0.7072 2.127367 1.165560 
1 1 1  -15   20    8 o   22.640   0.5651  508.657   24.350  533.990   41.842  495.683   29.944   23.048   0.9077   22.232   0.6734 0.8162594 1.130225 
1 1 1  -15   20    9 o   17.191   0.6237  296.175   21.390  327.848   31.087  267.700   29.477   18.063   0.8605   16.318   0.9032 1.744831 1.247477 
1 1 1  -15   20   10 o   9.0449   0.7239   82.297   13.087   84.869   18.912   79.933   18.128   9.1800   1.0301   8.9099   1.0173 0.2701750 1.447742 
1 1 1  -15   20   11 o   14.637   0.6163  215.396   18.033  222.440   25.490  208.339   25.514   14.878   0.8566   14.396   0.8862 0.4817600 1.232531 
1 1 1  -15   20   12 o   12.326   0.6357  153.236   15.620  162.082   21.670  143.669   22.535   12.700   0.8531   11.951   0.9428 0.7494955 1.271486 
1 1 1  -15   20   13 o   10.237   0.6757  104.586   13.730   87.892   18.606  124.545   20.344   9.3447   0.9955   11.129   0.9140 -1.784803 1.351436 
1 1 1  -15   20   14 o   9.1414   0.6596   85.490   11.325   88.446   13.951   79.777   19.395   9.3870   0.7431   8.8959   1.0901 0.4910307 1.319290 
1 1 1  -15   20   15 o   6.4846   0.8223   42.309   9.8101   40.548   11.918   46.009   17.277   6.3472   0.9388   6.6221   1.3503 -0.2749033 1.644576 
1 1 1  -15   20   16 o   33.550   0.5122  1130.70   34.341  1140.41   47.765  1120.32   49.408   33.702   0.7086   33.398   0.7397 0.3040504 1.024341 
1 1 1  -15   20   17 o   15.672   0.4437  245.577   13.883  229.784   19.006  263.643   20.328   15.134   0.6279   16.210   0.6270 -1.076752 0.8873785 
1 1 1  -15   20   18 o   26.936   0.4646  726.584   25.002  692.698   34.451  764.290   36.341   26.274   0.6556   27.598   0.6584 -1.323923 0.9291590 
1 1 1  -15   20   19 o   20.184   0.4408  407.496   17.745  394.073   24.071  423.471   26.261   19.823   0.6072   20.546   0.6391 -0.7229156 0.8815169 
1 1 1  -15   20   20 o   14.851   0.4486  220.862   13.249  216.954   17.750  225.777   19.909   14.705   0.6035   14.996   0.6638 -0.2909136 0.8971567 
1 1 1  -15   20   21 o   20.805   0.5426  430.760   20.902  423.287   25.083  447.742   37.813   20.535   0.6107   21.075   0.8971 -0.5392914 1.085271 
1 1 1  -15   20   22 o   9.8008   0.6467   92.236   11.438   86.626   13.347  107.741   22.191   9.2828   0.7189   10.319   1.0753 -1.036103 1.293460 
1 1 1  -15   20   23 o   15.018   0.6125  241.013   16.201  259.271   19.296  197.397   29.825   16.071   0.6003   13.965   1.0679 2.106164 1.225048 
1 1 1  -15   20   24 o   4.8203   0.8884   27.797   9.5236   36.716   11.038   1.8180   18.839   6.0317   0.9150   3.6090   1.5230 2.422683 1.776765 
1 1 1  -15   20   25 o   23.192   0.5653  535.996   24.393  526.354   29.392  557.333   43.723   22.889   0.6420   23.494   0.9305 -0.6044140 1.130522 
1 1 1  -15   20   26 o   25.000   0.5819  638.199   27.548  603.300   46.556  657.001   34.172   24.434   0.9527   25.566   0.6683 -1.131845 1.163715 
1 1 1  -15   20   27 o   9.8521   0.6985  100.274   13.043   91.347   21.756  105.283   16.296   9.4825   1.1471   10.222   0.7971 -0.7391338 1.396919 
1 1 1  -15   20   28 o   30.907   0.6166  970.583   36.192  945.830   61.294  983.833   44.845   30.553   1.0031   31.261   0.7173 -0.7074833 1.233134 
1 1 1  -15   20   29 o   18.340   0.5729  341.446   20.307  330.821   33.021  347.907   25.752   18.087   0.9128   18.592   0.6926 -0.5051460 1.145831 
1 1 1  -15   20   30 o   25.654   0.6051  672.294   29.281  644.051   50.055  686.985   36.102   25.191   0.9935   26.116   0.6912 -0.9251442 1.210273 
1 1 1  -15   20   31 o   2.8118   0.8940  -9.9202   11.122 -24.1322   16.857   1.0354   14.800   2.4516   1.1782   3.1720   1.3449 -0.7203608 1.787983 
1 1 1  -15   20   32 o   24.901   0.6158  637.859   28.765  599.263   49.417  657.638   35.376   24.263   1.0183   25.539   0.6926 -1.275408 1.231548 
1 1 1  -15   20   33 o   21.720   0.5806  465.388   23.799  441.961   28.863  515.141   42.063   20.929   0.6896   22.511   0.9343 -1.582455 1.161179 
1 1 1  -15   20   34 o   8.3169   0.9358   76.577   13.281   81.404   15.769   64.798   24.632   8.9450   0.8814   7.6888   1.6511 1.256174 1.871652 
1 1 1  -15   20   35 o   20.045   0.5911  402.519   22.238  391.001   26.952  427.085   39.361   19.659   0.6855   20.432   0.9632 -0.7723694 1.182242 
1 1 1  -15   20   36 o   10.033   0.6217  103.337   12.330  106.654   16.407   99.032   18.689   10.237   0.8013   9.8298   0.9506 0.4073277 1.243322 
1 1 1  -15   20   37 o   19.539   0.4916  387.553   19.209  385.142   26.936  390.049   27.400   19.479   0.6914   19.599   0.6990 -0.1204758 0.9832076 
1 1 1  -15   20   38 o   7.3984   0.7474   57.016   11.018   59.840   15.210   53.900   15.981   7.6061   0.9999   7.1907   1.1112 0.4154048 1.494859 
1 1 1  -15   20   39 o   10.831   0.5876  119.775   12.689  108.631   17.257  132.892   18.723   10.283   0.8391   11.379   0.8227 -1.096295 1.175151 
1 1 1  -15   20   40 f   13.031   0.5439  174.033   14.155  161.857   19.593  187.326   20.471   12.550   0.7806   13.512   0.7575 -0.9619465 1.087717 
1 1 1  -15   20   41 o   6.9767   0.7924   52.335   10.790   46.813   14.683   58.817   15.909   6.5188   1.1691   7.4346   1.0699 -0.9158025 1.584808 
1 1 1  -15   20   42 f   4.5702   0.9156   21.422   9.9366   5.8480   13.488   39.907   14.694   3.2005   1.3144   5.9398   1.2751 -2.739353 1.831225 
1 1 1  -15   20   43 o   10.303   0.6168  111.502   12.672  107.102   17.146  116.796   18.810   10.093   0.8494   10.512   0.8947 -0.4189129 1.233645 
1 1 1  -15   20   44 o   6.2204   0.9385   45.735   11.875   24.808   16.545   67.973   17.055   4.5576   1.5340   7.8833   1.0817 -3.325732 1.877062 
1 1 1  -15   20   45 o   7.1808   0.8613   59.708   11.897   69.046   16.582   49.802   17.080   7.9195   1.0469   6.4420   1.3679 1.477489 1.722564 
1 1 1  -15   21    1 o   7.3385   0.9860   64.269   12.350   75.020   14.648   37.843   22.965   8.6405   0.8477   6.0364   1.7805 2.604154 1.971973 
1 1 1  -15   21    2 o   39.268   0.7083  1516.22   52.185  1452.15   63.014  1656.11   93.105   38.019   0.8287   40.516   1.1490 -2.496498 1.416671 
1 1 1  -15   21    3 o   31.849   0.6604  1009.46   39.019  991.665   46.898  1049.47   70.334   31.432   0.7460   32.267   1.0899 -0.8349571 1.320760 
1 1 1  -15   21    4 o   15.645   0.7061  245.573   22.094  245.573   22.094   0.0000   0.0000   15.645   0.7061  ?   ?       ?      ? 
1 1 1  -15   21    5 f   19.502   0.6774  381.505   26.421  381.505   26.421   0.0000   0.0000   19.502   0.6774  ?   ?       ?      ? 
1 1 1  -15   21    6 o   37.476   0.6603  1407.27   47.403  1394.06   58.962  1431.41   79.713   37.259   0.7913   37.692   1.0574 -0.4337959 1.320680 
1 1 1  -15   21    7 o   3.6146   0.9517   10.129   9.1837   10.252   12.481   9.9834   13.561   3.5821   1.3209   3.6471   1.3705 -0.6503129E-01 1.903480 
1 1 1  -15   21    8 o   26.640   0.5690  710.015   29.141  702.981   36.403  722.564   48.620   26.473   0.6876   26.808   0.9068 -0.3353863 1.138022 
1 1 1  -15   21    9 o   18.385   0.5419  339.569   19.267  340.298   24.343  338.346   31.524   18.421   0.6607   18.350   0.8590 0.7102203E-01 1.083711 
1 1 1  -15   21   10 o   9.4315   0.8171   89.348   15.414   89.348   15.414   0.0000   0.0000   9.4315   0.8171  ?   ?       ?      ? 
1 1 1  -15   21   11 o   12.926   0.8893  167.983   22.989  167.983   22.989   0.0000   0.0000   12.926   0.8893  ?   ?       ?      ? 
1 1 1  -15   21   12 o   8.0306   0.8592   62.816   13.196   57.620   16.152   73.246   22.885   7.5592   1.0684   8.5020   1.3458 -0.9428382 1.718355 
1 1 1  -15   21   13 o   19.237   0.5425  381.044   19.993  336.450   32.291  408.767   25.460   18.287   0.8829   20.187   0.6306 -1.899685 1.084974 
1 1 1  -15   21   14 o   18.725   0.5271  353.641   19.135  346.449   30.975  358.078   24.333   18.560   0.8345   18.890   0.6440 -0.3309040 1.054102 
1 1 1  -15   21   15 o   4.2597   0.9217   18.579   8.6881   14.396   13.164   21.807   11.565   3.9543   1.3675   4.5651   1.2362 -0.6107976 1.843444 
1 1 1  -15   21   16 o   26.752   0.5682  728.087   29.174  686.821   47.874  752.465   36.796   26.121   0.9164   27.382   0.6719 -1.261421 1.136302 
1 1 1  -15   21   17 o   3.7723   0.7537   11.497   7.8296   28.247   10.574  -8.8347   11.650   5.2003   1.0528   2.3444   1.0789 2.855927 1.507408 
1 1 1  -15   21   18 o   11.158   0.5434  125.255   11.975  124.511   18.412  125.801   15.766   11.124   0.8275   11.191   0.7044 -0.6685925E-01 1.086722 
1 1 1  -15   21   19 o   10.754   0.5597  117.554   11.836  109.098   18.109  123.859   15.637   10.406   0.8702   11.102   0.7043 -0.6960297 1.119469 
1 1 1  -15   21   20 o   25.371   0.4657  646.743   23.587  650.220   32.436  642.841   34.361   25.447   0.6373   25.295   0.6792 0.1518879 0.9314021 
1 1 1  -15   21   21 o   8.8522   0.5564   77.627   9.7404   63.248   12.972   96.214   14.749   7.9249   0.8184   9.7795   0.7541 -1.854660 1.112844 
1 1 1  -15   21   22 o   14.005   0.5851  195.793   15.121  192.967   18.109  202.299   27.477   13.859   0.6533   14.151   0.9709 -0.2915421 1.170240 
1 1 1  -15   21   23 o   13.259   0.6104  177.596   14.852  178.124   17.788  176.382   26.985   13.313   0.6681   13.205   1.0218 0.1088142 1.220834 
1 1 1  -15   21   24 o   9.7468   0.6955   93.661   11.926   91.124   13.805  101.125   23.681   9.5174   0.7252   9.9762   1.1869 -0.4588289 1.390931 
1 1 1  -15   21   25 o   43.412   0.7158  1875.68   58.603  1815.28   71.282  2001.62  102.937   42.431   0.8400   44.392   1.1594 -1.960472 1.431699 
1 1 1  -15   21   26 o   11.825   0.6188  131.456   13.531  117.539   15.961  167.006   25.510   10.805   0.7386   12.844   0.9931 -2.039551 1.237622 
1 1 1  -15   21   27 o   24.069   0.5774  590.510   26.476  563.885   44.314  605.291   33.017   23.609   0.9385   24.529   0.6730 -0.9203243 1.154878 
1 1 1  -15   21   28 o   23.436   0.5823  561.719   25.880  530.597   43.598  578.653   32.159   22.892   0.9523   23.981   0.6705 -1.088991 1.164643 
1 1 1  -15   21   29 f   12.690   0.7848  162.569   19.919   0.0000   0.0000  162.569   19.919  ?   ?    12.690   0.7848      ?      ? 
1 1 1  -15   21   30 o   9.7987   0.8969   97.255   17.578   0.0000   0.0000   97.255   17.578  ?   ?    9.7987   0.8969      ?      ? 
1 1 1  -15   21   31 o   3.7162   1.0056   7.9406   11.486  -8.5888   18.316   18.655   14.746   3.0919   1.3954   4.3406   1.4483 -1.248694 2.011168 
1 1 1  -15   21   32 o   13.777   0.7454  193.841   20.533  192.954   28.629  194.781   29.465   13.748   1.0412   13.806   1.0671 -0.5780983E-01 1.490876 
1 1 1  -15   21   33 o   5.4872   1.0905   28.293   11.387   22.446   13.244   44.865   22.297   4.5969   1.3510   6.3775   1.7121 -1.780601 2.180948 
1 1 1  -15   21   34 o   5.7678   1.0715   37.738   11.927   40.757   14.070   30.031   22.485   6.1835   1.1808   5.3521   1.7884 0.8313169 2.143057 
1 1 1  -15   21   35 f   2.5520   0.8285 -10.7232   9.4618 -16.0146   12.160  -2.6026   15.064   2.1194   1.0138   2.9846   1.3107 -0.8652086 1.657028 
1 1 1  -15   21   36 o   4.3606   0.7758   16.947   9.8485   40.476   12.801 -17.1843   15.417   6.2598   1.0225   2.4614   1.1671 3.798439 1.551613 
1 1 1  -15   21   37 o   17.766   0.4972  320.259   17.643  299.893   24.357  342.739   25.590   17.171   0.7093   18.362   0.6968 -1.191063 0.9943101 
1 1 1  -15   21   38 o   14.277   0.5181  207.777   14.785  200.424   20.473  215.793   21.375   14.014   0.7304   14.540   0.7351 -0.5255404 1.036288 
1 1 1  -15   21   39 o   7.6924   0.7177   61.516   11.007   55.754   14.961   68.316   16.252   7.2987   1.0249   8.0861   1.0049 -0.7874327 1.435380 
1 1 1  -15   21   40 o   13.393   0.5420  185.169   14.422  158.681   20.045  213.597   20.766   12.375   0.8098   14.411   0.7205 -2.035062 1.083964 
1 1 1  -15   21   41 o   8.3565   0.6900   73.215   11.416   60.200   15.498   88.654   16.879   7.5251   1.0297   9.1878   0.9186 -1.662697 1.379909 
1 1 1  -15   21   42 o   3.8085   0.9753   14.989   9.6565   17.792   13.054   11.603   14.350   4.0155   1.3626   3.6015   1.3958 0.4140313 1.950589 
1 1 1  -15   21   43 o   9.3385   0.6448   92.381   11.995   81.824   16.384  104.572   17.608   8.7513   0.9361   9.9258   0.8870 -1.174496 1.289571 
1 1 1  -15   21   44 o   5.4661   0.9907   36.156   11.052   45.699   16.120   27.692   15.181   6.1883   1.3412   4.7439   1.4585 1.444356 1.981376 
1 1 1  -15   22    1 o   53.630   0.9889  2895.47  106.071  2895.47  106.071   0.0000   0.0000   53.630   0.9889  ?   ?       ?      ? 
1 1 1  -15   22    2 f   22.709   0.6844  517.322   31.085  517.322   31.085   0.0000   0.0000   22.709   0.6844  ?   ?       ?      ? 
1 1 1  -15   22    3 o   23.029   0.6955  532.105   32.035  532.105   32.035   0.0000   0.0000   23.029   0.6955  ?   ?       ?      ? 
1 1 1  -15   22    4 o   15.852   0.6947  252.117   22.024  252.117   22.024   0.0000   0.0000   15.852   0.6947  ?   ?       ?      ? 
1 1 1  -15   22    5 o   16.724   0.5476  283.564   17.769  292.709   22.746  269.245   28.463   17.082   0.6658   16.366   0.8696 0.7166710 1.095193 
1 1 1  -15   22    6 o   26.522   0.5697  703.910   29.173  696.260   36.657  717.127   48.181   26.341   0.6958   26.702   0.9022 -0.3606758 1.139339 
1 1 1  -15   22    7 o   19.780   0.4711  392.793   18.605  421.896   26.423  364.173   26.203   20.509   0.6442   19.050   0.6877 1.458626 0.9422904 
1 1 1  -15   22    8 o   16.211   0.4699  264.248   15.196  282.399   21.340  245.576   21.645   16.779   0.6359   15.643   0.6919 1.136524 0.9397090 
1 1 1  -15   22    9 o   20.411   0.4616  418.515   18.814  392.048   26.656  444.792   26.559   19.765   0.6743   21.057   0.6306 -1.292276 0.9232618 
1 1 1  -15   22   10 o   16.884   0.4700  286.443   15.850  274.186   22.637  298.232   22.201   16.527   0.6849   17.240   0.6439 -0.7132893 0.9399998 
1 1 1  -15   22   11 o   19.782   0.4609  392.675   18.231  383.461   25.621  402.126   25.947   19.547   0.6554   20.018   0.6481 -0.4708710 0.9217162 
1 1 1  -15   22   12 o   11.255   0.5045  127.239   11.345  127.766   15.696  126.662   16.415   11.281   0.6957   11.229   0.7309 0.5121708E-01 1.009086 
1 1 1  -15   22   13 o   13.190   0.6237  172.300   14.595  169.174   17.005  181.048   28.442   12.985   0.6548   13.396   1.0616 -0.4109459 1.247341 
1 1 1  -15   22   14 o   27.541   0.6118  759.004   30.575  753.684   36.229  772.174   56.998   27.407   0.6609   27.675   1.0298 -0.2675800 1.223652 
1 1 1  -15   22   15 f   30.259   0.4938  919.393   29.844  921.329   41.224  917.260   43.262   30.295   0.6804   30.222   0.7157 0.7312202E-01 0.9875032 
1 1 1  -15   22   16 o   22.405   0.4570  504.715   20.418  515.180   28.005  492.839   29.833   22.657   0.6180   22.153   0.6733 0.5041332 0.9139658 
1 1 1  -15   22   17 o   32.703   0.6119  1089.78   38.338  1033.40   63.250  1122.52   48.202   31.989   0.9886   33.417   0.7212 -1.427277 1.223737 
1 1 1  -15   22   18 o   4.1148   0.9074   17.082   8.2996   15.304   11.732   18.863   11.743   3.9496   1.2906   4.2800   1.2758 -0.3303666 1.814764 
1 1 1  -15   22   19 o   6.5296   0.7726   45.613   9.4784   34.785   14.341   54.012   12.630   5.7386   1.2819   7.3205   0.8627 -1.581907 1.545112 
1 1 1  -15   22   20 o   30.453   0.5976  942.722   34.894  905.107   57.673  964.443   43.826   29.934   0.9633   30.971   0.7075 -1.037100 1.195250 
1 1 1  -15   22   21 o   8.8298   0.6398   77.771   11.233   89.456   16.928   68.576   15.015   9.4162   0.8989   8.2433   0.9107 1.172806 1.279590 
1 1 1  -15   22   22 o   9.4207   0.6518   90.317   12.053   85.588   18.662   93.701   15.788   9.1980   1.0145   9.6434   0.8186 -0.4454422 1.303553 
1 1 1  -15   22   23 o   30.571   0.7055  943.750   43.067  872.013   59.695  1021.62   62.193   29.355   1.0168   31.787   0.9783 -2.432405 1.410995 
1 1 1  -15   22   24 o   6.2153   1.0698   38.925   12.923   30.918   16.243   52.737   21.332   5.4013   1.4661   7.0294   1.5583 -1.628062 2.139514 
1 1 1  -15   22   25 o   21.874   0.6578  483.450   28.745  475.915   39.617  491.827   41.770   21.698   0.9129   22.049   0.9472 -0.3507099 1.315541 
1 1 1  -15   22   26 o   25.964   0.5951  672.591   28.976  658.211   35.138  703.151   51.223   25.575   0.6870   26.352   0.9719 -0.7763557 1.190165 
1 1 1  -15   22   27 o   14.238   0.4997  204.130   14.229  201.161   19.959  207.199   20.290   14.132   0.7061   14.343   0.7073 -0.2103405 0.9994650 
1 1 1  -15   22   28 o   10.333   0.7102  106.214   13.931  115.568   24.237  101.599   17.025   10.643   1.1386   10.023   0.8492 0.6197758 1.420456 
1 1 1  -15   22   29 o   20.044   0.6760  404.783   27.101   0.0000   0.0000  404.783   27.101  ?   ?    20.044   0.6760      ?      ? 
1 1 1  -15   22   30 o   4.7444   1.4911   23.301   15.769   0.0000   0.0000   23.301   15.769  ?   ?    4.7444   1.4911      ?      ? 
1 1 1  -15   22   31 o   5.9025   1.0787   38.126   12.714   34.736   20.128   40.376   16.400   5.6768   1.6648   6.1281   1.3722 -0.4513626 2.157432 
1 1 1  -15   22   32 o   19.484   0.5794  377.717   21.253  363.166   25.777  408.604   37.556   18.956   0.6799   20.012   0.9383 -1.055702 1.158786 
1 1 1  -15   22   33 o   7.1307   0.9500   51.608   12.290   47.732   14.642   60.846   22.607   6.8103   1.0750   7.4511   1.5667 -0.6407757 1.900053 
1 1 1  -15   22   34 o   6.8239   0.9928   52.530   11.918   55.762   14.012   44.073   22.665   7.3750   0.9499   6.2728   1.7437 1.102180 1.985666 
1 1 1  -15   22   35 o   7.7323   0.7732   64.824   11.193   74.474   14.806   51.953   17.099   8.5288   0.8680   6.9357   1.2798 1.593121 1.546379 
1 1 1  -15   22   36 o   19.732   0.4945  395.217   19.494  369.704   27.028  422.876   28.142   19.065   0.7089   20.399   0.6898 -1.334059 0.9890898 
1 1 1  -15   22   37 f   7.4011   0.7513   57.678   10.952   60.911   14.570   53.479   16.606   7.6728   0.9495   7.1295   1.1646 0.5432611 1.502577 
1 1 1  -15   22   38 o   9.6085   0.6300   96.706   11.938  105.694   16.143   85.860   17.733   10.140   0.7960   9.0770   0.9768 1.063027 1.260093 
1 1 1  -15   22   39 o   5.4294   0.9287   33.901   10.057   39.441   13.647   27.317   14.876   5.9699   1.1848   4.8890   1.4304 1.080874 1.857423 
1 1 1  -15   22   40 o   4.3560   0.9038   18.107   9.9512   0.6513   13.645   37.940   14.544   2.9252   1.2665   5.7867   1.2897 -2.861484 1.807578 
1 1 1  -15   22   41 o   7.4685   0.7426   60.043   11.063   62.363   15.327   57.520   15.986   7.6423   1.0028   7.2948   1.0957 0.3475175 1.485299 
1 1 1  -15   22   42 o   4.4667   0.7547   18.094   9.8525   47.016   13.438 -15.5228   14.488   6.5982   1.0183   2.3352   1.1141 4.263028 1.509347 
1 1 1  -15   22   43 o   9.5368   0.6752   98.103   12.821  111.015   18.610   86.438   17.689   10.161   0.9157   8.9122   0.9924 1.249225 1.350320 
1 1 1  -15   23    1 o   32.567   0.7638  1065.84   49.751  1065.84   49.751   0.0000   0.0000   32.567   0.7638  ?   ?       ?      ? 
1 1 1  -15   23    2 o   14.207   0.6509  204.883   17.135  207.654   20.737  198.917   30.426   14.379   0.7211   14.035   1.0840 0.3440971 1.301893 
1 1 1  -15   23    3 o   26.751   0.6492  728.044   31.937  739.861   38.446  701.736   57.366   27.143   0.7082   26.360   1.0881 0.7837219 1.298312 
1 1 1  -15   23    4 f   28.370   0.6198  781.907   32.957  733.757   39.607  890.291   59.424   27.027   0.7327   29.713   1.0000 -2.686043 1.239689 
1 1 1  -15   23    5 o   23.992   0.4791  577.747   22.984  582.957   32.878  572.766   32.144   24.097   0.6822   23.887   0.6728 0.2102833 0.9581729 
1 1 1  -15   23    6 o   22.932   0.4726  527.895   21.673  537.589   30.641  518.190   30.659   23.143   0.6620   22.720   0.6747 0.4230213 0.9452183 
1 1 1  -15   23    7 o   11.336   0.5231  129.445   11.829  121.015   16.954  137.441   16.512   10.973   0.7725   11.699   0.7057 -0.7258482 1.046299 
1 1 1  -15   23    8 o   24.171   0.4753  586.431   22.975  589.518   32.296  583.268   32.690   24.236   0.6663   24.106   0.6781 0.1303825 0.9506251 
1 1 1  -15   23    9 o   19.563   0.4618  383.846   18.065  375.332   25.274  392.740   25.831   19.341   0.6534   19.785   0.6528 -0.4435081 0.9236153 
1 1 1  -15   23   10 o   10.677   0.5290  114.525   11.286  113.870   16.275  115.132   15.665   10.647   0.7643   10.708   0.7315 -0.6087399E-01 1.057927 
1 1 1  -15   23   11 o   10.683   0.5348  114.677   11.422  116.013   15.982  113.282   16.330   10.747   0.7435   10.619   0.7689 0.1288290 1.069592 
1 1 1  -15   23   12 o   11.376   0.5280  133.452   11.634  167.485   16.208   97.282   16.709   12.920   0.6272   9.8329   0.8496 3.087025 1.056091 
1 1 1  -15   23   13 o   16.134   0.4552  261.372   14.661  261.875   20.137  260.805   21.386   16.153   0.6233   16.116   0.6635 0.3696823E-01 0.9103645 
1 1 1  -15   23   14 o   22.814   0.4593  524.516   20.877  551.031   28.788  495.106   30.319   23.430   0.6144   22.199   0.6829 1.230627 0.9185649 
1 1 1  -15   23   15 o   35.786   0.5275  1287.32   37.732  1273.97   52.301  1301.81   54.488   35.596   0.7347   35.976   0.7573 -0.3806267 1.055076 
1 1 1  -15   23   16 o   9.6623   0.5255   91.879   10.024   74.422   13.205  115.616   15.398   8.6006   0.7677   10.724   0.7179 -2.123294 1.051064 
1 1 1  -15   23   17 o   19.632   0.4492  386.197   17.600  374.442   23.995  399.885   25.895   19.311   0.6213   19.952   0.6489 -0.6415577 0.8983862 
1 1 1  -15   23   18 o   21.023   0.4510  444.615   18.899  453.237   25.839  434.695   27.715   21.246   0.6081   20.799   0.6663 0.4475384 0.9020389 
1 1 1  -15   23   19 o   10.374   0.5094  108.565   10.486  111.133   14.075  105.363   15.720   10.516   0.6692   10.231   0.7682 0.2846403 1.018848 
1 1 1  -15   23   20 o   21.318   0.4576  458.127   19.438  481.284   26.833  432.557   28.196   21.892   0.6128   20.744   0.6796 1.147829 0.9151374 
1 1 1  -15   23   21 o   8.5691   0.5898   75.237   9.9232   82.782   13.290   65.731   14.917   9.0704   0.7326   8.0678   0.9245 1.002639 1.179576 
1 1 1  -15   23   22 o   13.135   0.4884  172.958   12.795  156.009   17.606  191.928   18.626   12.453   0.7069   13.817   0.6740 -1.363120 0.9767184 
1 1 1  -15   23   23 o   3.2274   0.9017   4.4605   9.1525  -4.8389   13.693   11.971   12.305   2.7667   1.2307   3.6881   1.3183 -0.9214034 1.803471 
1 1 1  -15   23   24 o   32.781   0.7339  1088.90   48.072  1025.79   66.959  1156.04   69.058   31.795   1.0530   33.767   1.0226 -1.972195 1.467792 
1 1 1  -15   23   25 o   27.592   0.6926  771.755   38.192  784.496   53.279  758.289   54.775   27.834   0.9571   27.349   1.0014 0.4849510 1.385206 
1 1 1  -15   23   26 o   4.0947   1.0109   11.710   12.399   28.199   15.587 -16.6976   20.459   5.1550   1.4506   3.0345   1.4082 2.120541 2.021715 
1 1 1  -15   23   27 o   10.526   0.7946  112.685   16.669  109.292   22.509  116.805   24.804   10.358   1.0865   10.694   1.1597 -0.3364782 1.589156 
1 1 1  -15   23   28 o   6.6134   1.0943   44.625   14.475   0.0000   0.0000   44.625   14.475  ?   ?    6.6134   1.0943      ?      ? 
1 1 1  -15   23   29 o   23.509   0.6817  557.375   32.053   0.0000   0.0000  557.375   32.053  ?   ?    23.509   0.6817      ?      ? 
1 1 1  -15   23   30 o   8.3734   1.0216   71.630   17.109   0.0000   0.0000   71.630   17.109  ?   ?    8.3734   1.0216      ?      ? 
1 1 1  -15   23   31 o   21.242   0.9813  461.481   41.691   0.0000   0.0000  461.481   41.691  ?   ?    21.242   0.9813      ?      ? 
1 1 1  -15   23   32 o   7.2104   1.1325   56.843   15.906   49.272   21.622   65.773   23.482   6.6707   1.6337   7.7500   1.5688 -1.079243 2.264929 
1 1 1  -15   23   33 o   17.229   0.6157  301.868   20.213  298.615   24.998  308.012   34.354   17.150   0.7288   17.307   0.9925 -0.1569519 1.231328 
1 1 1  -15   23   34 o   17.535   0.5190  313.360   18.163  298.800   26.105  327.024   25.289   17.128   0.7620   17.942   0.7047 -0.8142986 1.037951 
1 1 1  -15   23   35 o   4.9665   1.0311   27.090   10.903   27.607   15.837   26.623   15.033   5.0089   1.4789   4.9241   1.4372 0.8484793E-01 2.062159 
1 1 1  -15   23   36 o   12.097   0.5820  149.855   14.044  165.569   20.337  135.528   19.418   12.711   0.8000   11.484   0.8455 1.227021 1.163965 
1 1 1  -15   23   37 o   3.2993   0.9383   6.7901   9.4939   8.6990   12.622   4.3028   14.408   3.3668   1.3078   3.2318   1.3457 0.1349301 1.876524 
1 1 1  -15   23   38 o   5.3578   0.8931   33.567   10.535   50.716   14.190   12.509   15.724   6.9259   1.0244   3.7897   1.4632 3.136189 1.786140 
1 1 1  -15   23   39 o   19.389   0.5007  386.736   19.409  374.515   27.021  399.761   27.897   19.072   0.7084   19.705   0.7079 -0.6327839 1.001437 
1 1 1  -15   23   40 o   3.9050   0.9352   15.802   9.6917   25.317   12.695   2.5122   15.005   4.6898   1.3055   3.1203   1.3394 1.569515 1.870360 
1 1 1  -15   23   41 f   3.6827   0.9711   13.391   9.8258   17.996   13.364   7.9722   14.496   4.0109   1.3784   3.3545   1.3684 0.6563606 1.942291 
1 1 1  -15   23   42 o   14.648   0.5282  225.199   15.470  228.136   21.764  222.200   21.994   14.753   0.7376   14.543   0.7562 0.2102280 1.056342 
1 1 1  -15   24    1 o   14.842   0.6144  209.502   17.260  187.004   20.803  259.195   30.918   13.643   0.7624   16.040   0.9638 -2.396755 1.228875 
1 1 1  -15   24    2 o   16.755   0.6203  280.918   19.408  278.187   23.504  286.770   34.404   16.646   0.7060   16.865   1.0200 -0.2186394 1.240517 
1 1 1  -15   24    3 o   12.765   0.6558  163.479   15.507  162.536   18.668  165.578   27.851   12.722   0.7337   12.808   1.0873 -0.8584976E-01 1.311690 
1 1 1  -15   24    4 o   39.911   0.5768  1601.37   46.038  1600.31   65.384  1602.42   64.835   39.897   0.8194   39.925   0.8120 -0.2819061E-01 1.153569 
1 1 1  -15   24    5 o   28.202   0.4983  798.920   28.096  783.150   40.053  814.198   39.423   27.926   0.7171   28.479   0.6921 -0.5522556 0.9966522 
1 1 1  -15   24    6 o   20.632   0.4680  427.046   19.280  462.012   27.626  393.841   26.921   21.457   0.6437   19.807   0.6796 1.650105 0.9360656 
1 1 1  -15   24    7 o   17.397   0.4696  303.865   16.334  298.491   23.168  309.177   23.033   17.243   0.6718   17.550   0.6562 -0.3075104 0.9391222 
1 1 1  -15   24    8 o   48.264   0.6369  2346.96   61.476  2360.16   86.517  2333.50   87.371   48.404   0.8937   48.124   0.9078 0.2797241 1.273867 
1 1 1  -15   24    9 o   33.781   0.5274  1146.97   35.625  1119.96   49.920  1175.00   50.855   33.376   0.7479   34.187   0.7438 -0.8113518 1.054754 
1 1 1  -15   24   10 o   15.405   0.4757  238.427   14.648  250.103   20.813  226.970   20.618   15.780   0.6595   15.030   0.6859 0.7501802 0.9514970 
1 1 1  -15   24   11 o   25.927   0.4798  676.213   24.847  710.931   34.941  640.696   35.340   26.605   0.6566   25.250   0.6998 1.355814 0.9596468 
1 1 1  -15   24   12 o   33.293   0.5176  1113.71   34.451  1085.25   47.923  1144.16   49.561   32.854   0.7293   33.733   0.7346 -0.8785057 1.035174 
1 1 1  -15   24   13 o   5.2844   0.8138   29.042   8.3299   25.614   11.154   33.365   12.525   4.9303   1.1519   5.6384   1.1497 -0.7080965 1.627504 
1 1 1  -15   24   14 o   21.629   0.4568  471.743   19.668  494.906   26.981  445.479   28.730   22.203   0.6076   21.054   0.6823 1.148645 0.9136119 
1 1 1  -15   24   15 o   3.7282   0.8487   13.063   7.8718   20.860   10.510   3.0998   11.880   4.4536   1.1662   3.0028   1.2334 1.450802 1.697443 
1 1 1  -15   24   16 o   4.1782   0.8635   17.615   7.5373   15.639   9.6531   20.702   12.064   3.8978   1.1556   4.4587   1.2835 -0.5608866 1.727071 
1 1 1  -15   24   17 f   16.209   0.4518  262.829   14.599  250.967   19.715  277.233   21.725   15.808   0.6236   16.611   0.6539 -0.8030672 0.9035950 
1 1 1  -15   24   18 o   10.307   0.5137  106.546   10.481  104.674   13.811  109.089   16.096   10.204   0.6767   10.409   0.7731 -0.2047319 1.027454 
1 1 1  -15   24   19 o   15.305   0.4656  236.956   14.135  250.333   19.154  220.958   20.946   15.788   0.6066   14.822   0.7066 0.9664373 0.9312564 
1 1 1  -15   24   20 o   4.9567   0.7973   26.931   8.0912   36.619   10.773   14.392   12.256   6.0228   0.8943   3.8907   1.3203 2.132119 1.594648 
1 1 1  -15   24   21 o   11.660   0.4945  137.043   11.501  140.797   15.828  132.844   16.740   11.832   0.6689   11.487   0.7286 0.3450480 0.9890673 
1 1 1  -15   24   22 o   15.414   0.4770  238.903   14.679  236.885   20.118  241.199   21.465   15.347   0.6554   15.481   0.6933 -0.1339331 0.9540390 
1 1 1  -15   24   23 o   14.626   0.4881  215.210   14.252  213.997   19.555  216.584   20.814   14.584   0.6704   14.667   0.7095 -0.8255386E-01 0.9761627 
1 1 1  -15   24   24 f   9.6695   0.7460   98.271   13.087  103.369   15.769   86.991   23.457   10.122   0.7790   9.2173   1.2725 0.9045191 1.491969 
1 1 1  -15   24   25 o   17.639   0.5938  314.429   19.396  314.191   23.379  314.955   34.743   17.665   0.6617   17.614   0.9863 0.5146408E-01 1.187679 
1 1 1  -15   24   26 o   3.5802   1.0282   2.8880   10.372  -1.3950   12.030   15.296   20.475   2.7391   1.1876   4.4214   1.6789 -1.682297 2.056431 
1 1 1  -15   24   27 o   6.5172   1.0062   48.837   12.026   55.045   14.344   34.147   22.065   7.3579   0.9748   5.6766   1.7605 1.681293 2.012335 
1 1 1  -15   24   28 o   19.333   0.6921  381.955   26.648  400.402   36.649  361.261   38.817   19.849   0.9232   18.817   1.0315 1.032516 1.384270 
1 1 1  -15   24   29 o   9.5040   0.8849   91.886   16.820   0.0000   0.0000   91.886   16.820  ?   ?    9.5040   0.8849      ?      ? 
1 1 1  -15   24   30 o   4.3972   1.4100   20.011   14.044   0.0000   0.0000   20.011   14.044  ?   ?    4.3972   1.4100      ?      ? 
1 1 1  -15   24   31 o   14.676   1.0399  221.493   30.523   0.0000   0.0000  221.493   30.523  ?   ?    14.676   1.0399      ?      ? 
1 1 1  -15   24   32 o   23.228   0.9954  555.493   46.241   0.0000   0.0000  555.493   46.241  ?   ?    23.228   0.9954      ?      ? 
1 1 1  -15   24   33 o   9.5742   0.9024   96.400   17.258   90.104   24.071  103.059   24.755   9.2429   1.3021   9.9054   1.2496 -0.6624985 1.804725 
1 1 1  -15   24   34 o   6.4342   1.0276   47.940   12.962   34.264   21.133   56.189   16.412   5.5327   1.7241   7.3357   1.1186 -1.803012 2.055203 
1 1 1  -15   24   35 o   10.468   0.7773  119.940   14.936   99.978   25.588  130.256   18.395   9.6704   1.3230   11.266   0.8164 -1.595335 1.554632 
1 1 1  -15   24   36 o   20.799   0.6317  452.882   24.348  435.000   42.924  461.365   29.564   20.351   1.0546   21.248   0.6957 -0.8972721 1.263400 
1 1 1  -15   24   37 o   3.0814   0.9315 -10.3807   11.011   16.296   18.084 -26.0978   13.881   4.1420   1.5766   2.0209   0.9927 2.121136 1.863079 
1 1 1  -15   24   38 o   5.7443   1.0691   34.895   12.339   56.601   21.010   23.466   15.245   6.9390   1.5527   4.5497   1.4701 2.389299 2.138268 
1 1 1  -15   24   39 o   8.0731   1.0005   80.349   14.077   59.500   24.583   90.521   17.171   6.8956   1.7727   9.2505   0.9281 -2.354861 2.000966 
1 1 1  -15   24   40 o   12.529   0.5948  165.204   14.861  168.946   21.959  162.042   20.187   12.638   0.8688   12.419   0.8127 0.2184763 1.189667 
1 1 1  -15   24   41 o   4.3074   1.0427   21.354   10.930   28.338   16.306   15.657   14.728   4.7878   1.5177   3.8269   1.4302 0.9609752 2.085369 
1 1 1  -15   25    1 o   37.413   0.7138  1394.35   49.999  1358.97   60.484  1470.70   88.854   36.738   0.8232   38.088   1.1664 -1.349842 1.427631 
1 1 1  -15   25    2 o   24.367   0.6504  612.875   29.105  636.315   35.217  562.370   51.693   25.163   0.6998   23.571   1.0965 1.591646 1.300792 
1 1 1  -15   25    3 o   43.157   0.6100  1877.51   52.627  1816.92   74.716  1937.16   74.139   42.459   0.8799   43.855   0.8453 -1.395561 1.220099 
1 1 1  -15   25    4 o   21.328   0.4785  456.858   20.406  467.038   29.129  447.046   28.596   21.561   0.6755   21.094   0.6778 0.4668503 0.9569265 
1 1 1  -15   25    5 o   15.227   0.4871  233.136   14.821  223.725   21.040  242.404   20.881   14.920   0.7051   15.534   0.6721 -0.6139193 0.9741104 
1 1 1  -15   25    6 f   33.453   0.5324  1125.87   35.605  1089.30   50.337  1162.48   50.368   32.907   0.7649   34.000   0.7407 -1.093792 1.064726 
1 1 1  -15   25    7 o   6.8527   0.7126   47.993   9.2798   63.523   13.697   34.816   12.617   7.9399   0.8625   5.7656   1.1345 2.174317 1.425190 
1 1 1  -15   25    8 o   17.815   0.4650  319.079   16.549  336.387   23.377  301.692   23.431   18.302   0.6386   17.328   0.6761 0.9739323 0.9300252 
1 1 1  -15   25    9 o   26.105   0.4810  684.476   25.104  663.620   35.105  706.307   35.915   25.698   0.6830   26.513   0.6773 -0.8147030 0.9619139 
1 1 1  -15   25   10 o   15.024   0.4768  227.467   14.280  245.788   20.054  208.624   20.338   15.643   0.6410   14.406   0.7059 1.237779 0.9535068 
1 1 1  -15   25   11 o   20.786   0.4641  434.198   19.281  437.124   26.835  431.075   27.721   20.861   0.6432   20.712   0.6692 0.1486588 0.9281815 
1 1 1  -15   25   12 o   14.548   0.4686  212.836   13.621  218.615   19.048  206.790   19.486   14.752   0.6456   14.344   0.6792 0.4079905 0.9371115 
1 1 1  -15   25   13 o   11.359   0.5025  129.876   11.363  131.117   15.391  128.390   16.845   11.422   0.6738   11.296   0.7456 0.1257372 1.004920 
1 1 1  -15   25   14 o   7.2073   0.6328   51.902   9.0532   48.514   11.954   56.457   13.863   6.9366   0.8617   7.4780   0.9269 -0.5414753 1.265570 
1 1 1  -15   25   15 o   16.223   0.4521  264.154   14.618  261.343   19.825  267.503   21.641   16.132   0.6145   16.315   0.6632 -0.1832638 0.9041309 
1 1 1  -15   25   16 o   8.5662   0.5546   72.664   9.4122   65.037   12.326   83.333   14.577   8.0374   0.7668   9.0951   0.8014 -1.057739 1.109133 
1 1 1  -15   25   17 o   35.600   0.5307  1274.39   37.759  1244.13   52.161  1307.71   54.731   35.159   0.7418   36.041   0.7593 -0.8817101 1.061490 
1 1 1  -15   25   18 o   21.695   0.4581  472.518   19.816  466.380   26.929  479.767   29.265   21.545   0.6249   21.844   0.6698 -0.2993736 0.9161043 
1 1 1  -15   25   19 o   7.0093   0.6595   48.656   9.0669   36.878   11.994   64.365   13.851   6.0345   0.9938   7.9842   0.8674 -1.949719 1.319067 
1 1 1  -15   25   20 o   25.839   0.4774  671.128   24.651  659.143   34.023  684.374   35.766   25.599   0.6645   26.079   0.6857 -0.4804192 0.9548971 
1 1 1  -15   25   21 o   20.608   0.4621  428.823   18.968  454.269   26.215  400.868   27.478   21.259   0.6166   19.958   0.6884 1.301197 0.9241452 
1 1 1  -15   25   22 o   7.2912   0.6415   53.882   9.3161   47.915   13.080   60.025   13.271   6.8765   0.9511   7.7058   0.8611 -0.8292193 1.283015 
1 1 1  -15   25   23 o   12.636   0.5126  161.580   12.898  169.482   17.730  152.696   18.799   12.971   0.6834   12.301   0.7641 0.6701927 1.025134 
1 1 1  -15   25   24 o   14.593   0.4943  214.663   14.410  215.020   19.902  214.270   20.892   14.609   0.6811   14.578   0.7166 0.3127861E-01 0.9886638 
1 1 1  -15   25   25 o   20.077   0.5920  405.673   22.114  401.759   26.707  414.212   39.443   19.967   0.6688   20.187   0.9769 -0.2197075 1.183932 
1 1 1  -15   25   26 o   12.578   0.6582  153.889   15.298  143.730   18.153  178.790   28.420   11.925   0.7611   13.231   1.0740 -1.306113 1.316315 
1 1 1  -15   25   27 o   16.535   0.7016  279.572   23.095  286.014   31.420  272.001   34.062   16.761   0.9373   16.310   1.0442 0.4507160 1.403189 
1 1 1  -15   25   28 o   11.724   0.7689  141.105   17.955  139.643   24.269  142.872   26.687   11.671   1.0398   11.778   1.1329 -0.1070585 1.537755 
1 1 1  -15   25   29 o   4.1381   1.0216   16.661   10.524   9.6046   17.506   20.654   13.169   3.8501   1.5267   4.4261   1.3580 -0.5759892 2.043283 
1 1 1  -15   25   30 o   5.7296   1.6127   36.235   19.262   0.0000   0.0000   36.235   19.262  ?   ?    5.7296   1.6127      ?      ? 
1 1 1  -15   25   31 o   14.345   0.7157  211.722   20.406  245.790   29.684  181.199   28.097   15.459   0.9601   13.232   1.0617 2.226536 1.431448 
1 1 1  -15   25   32 o   12.805   0.8332  171.556   21.178  170.744   31.874  172.197   28.337   12.742   1.2507   12.868   1.1011 -0.1253233 1.666367 
1 1 1  -15   25   33 o   7.3843   0.8383   59.057   11.811   46.837   17.046   70.340   16.379   6.5280   1.3502   8.2405   0.9938 -1.712533 1.676503 
1 1 1  -15   25   34 o   12.207   0.5754  153.378   13.997  148.050   20.453  158.071   19.197   11.992   0.8528   12.423   0.7726 -0.4311590 1.150747 
1 1 1  -15   25   35 o   7.3720   1.0335   72.145   14.431   96.535   18.018   28.499   24.103   9.6297   0.9355   5.1142   1.8432 4.515489 2.067031 
1 1 1  -15   25   36 o   10.338   0.6504  111.971   13.421  111.708   19.576  112.205   18.435   10.311   0.9493   10.365   0.8893 -0.5357170E-01 1.300765 
1 1 1  -15   25   37 o   11.724   0.7280  149.304   15.764  136.824   27.462  155.438   19.252   11.204   1.2255   12.243   0.7862 -1.038649 1.456034 
1 1 1  -15   25   38 o   11.822   0.7286  148.734   16.105  153.126   28.337  146.639   19.573   11.807   1.2000   11.836   0.8268 -0.2890396E-01 1.457275 
1 1 1  -15   25   39 o   7.7536   0.9736   69.378   13.920   70.006   23.730   69.049   17.188   7.5473   1.6205   7.9599   1.0796 -0.4126267 1.947228 
1 1 1  -15   25   40 o   12.335   0.7345  167.124   16.636  164.877   29.780  168.143   20.057   12.051   1.2356   12.619   0.7947 -0.5674639 1.469084 
1 1 1  -15   26    1 o   22.425   0.6214  488.673   26.004  458.514   31.129  558.310   47.302   21.351   0.7290   23.499   1.0065 -2.147964 1.242733 
1 1 1  -15   26    2 o   26.154   0.6365  677.290   30.920  656.519   37.097  724.555   55.959   25.549   0.7260   26.759   1.0456 -1.209246 1.272946 
1 1 1  -15   26    3 o   4.7331   1.0770   21.075   10.716   18.979   12.648   26.406   20.170   4.3156   1.3320   5.1506   1.6927 -0.8349857 2.153934 
1 1 1  -15   26    4 o   15.557   0.6161  240.128   17.791  233.787   21.353  254.519   32.170   15.249   0.7001   15.865   1.0139 -0.6155405 1.232131 
1 1 1  -15   26    5 o   25.835   0.6412  680.652   30.432  692.150   36.613  654.955   54.735   26.239   0.6977   25.432   1.0761 0.8074608 1.282493 
1 1 1  -15   26    6 o   43.037   0.7654  1877.68   61.051  1880.67   73.691  1871.14  109.013   43.195   0.8530   42.879   1.2712 0.3162498 1.530865 
1 1 1  -15   26    7 o   25.343   0.6236  648.411   29.026  649.442   34.774  646.043   52.706   25.419   0.6840   25.267   1.0430 0.1521225 1.247292 
1 1 1  -15   26    8 o   28.199   0.6460  811.805   33.204  825.759   39.724  779.446   60.491   28.660   0.6930   27.737   1.0904 0.9230671 1.292024 
1 1 1  -15   26    9 o   17.561   0.6084  312.908   19.256  315.583   22.805  306.265   35.937   17.724   0.6434   17.398   1.0328 0.3262939 1.216808 
1 1 1  -15   26   10 o   18.219   0.6184  334.584   20.358  334.337   24.095  335.199   38.055   18.240   0.6605   18.197   1.0456 0.4296494E-01 1.236748 
1 1 1  -15   26   11 o   18.163   0.5986  326.452   19.684  318.447   23.193  347.060   37.214   17.802   0.6514   18.524   1.0045 -0.7217274 1.197217 
1 1 1  -15   26   12 o   29.652   0.6240  864.912   33.856  833.856   40.093  942.079   63.201   28.797   0.6961   30.507   1.0359 -1.709742 1.248040 
1 1 1  -15   26   13 o   35.431   0.5345  1263.31   37.851  1254.85   52.510  1272.46   54.612   35.311   0.7435   35.550   0.7681 -0.2392883 1.069018 
1 1 1  -15   26   14 o   28.896   0.4898  840.065   28.254  846.852   38.905  832.492   41.099   29.024   0.6702   28.767   0.7143 0.2573872 0.9795296 
1 1 1  -15   26   15 o   16.671   0.4467  277.448   14.841  258.226   19.980  301.103   22.165   16.032   0.6231   17.310   0.6403 -1.277668 0.8934336 
1 1 1  -15   26   16 o   30.716   0.4981  947.546   30.567  906.839   42.085  993.002   44.472   30.020   0.7009   31.412   0.7079 -1.391874 0.9961928 
1 1 1  -15   26   17 o   4.7048   0.8472   23.974   7.9583   26.873   10.188   19.436   12.747   5.0580   1.0418   4.3515   1.3362 0.7064447 1.694339 
1 1 1  -15   26   18 o   20.192   0.4610  410.542   18.548  416.364   25.273  403.745   27.307   20.353   0.6209   20.032   0.6816 0.3212605 0.9219953 
1 1 1  -15   26   19 o   18.157   0.4642  332.643   16.747  341.463   22.617  321.939   24.917   18.431   0.6135   17.883   0.6967 0.5480385 0.9283328 
1 1 1  -15   26   20 o   5.7602   0.7848   33.502   8.8159   16.832   11.611   56.193   13.547   4.0700   1.2795   7.4504   0.9091 -3.380429 1.569628 
1 1 1  -15   26   21 o   23.972   0.4775  578.938   22.861  582.353   31.570  575.173   33.149   24.051   0.6563   23.893   0.6937 0.1580696 0.9549528 
1 1 1  -15   26   22 o   9.0273   0.5825   83.192   10.409   91.408   14.257   73.812   15.233   9.5178   0.7490   8.5368   0.8922 0.9810066 1.164905 
1 1 1  -15   26   23 o   13.679   0.4928  188.954   13.454  194.515   18.629  182.891   19.452   13.893   0.6704   13.464   0.7224 0.4297876 0.9855591 
1 1 1  -15   26   24 o   22.963   0.4825  531.953   22.138  536.421   30.716  527.123   31.934   23.068   0.6658   22.858   0.6985 0.2100182 0.9649949 
1 1 1  -15   26   25 o   5.7191   0.8876   35.196   9.8722   38.652   13.576   31.317   14.381   6.0407   1.1660   5.3975   1.3387 0.6431975 1.775297 
1 1 1  -15   26   26 o   23.455   0.5994  558.211   26.222  556.695   31.798  561.435   46.358   23.473   0.6773   23.437   0.9890 0.3614044E-01 1.198713 
1 1 1  -15   26   27 o   8.5802   0.9772   80.456   15.732   90.410   20.617   66.581   24.341   9.3704   1.1001   7.7899   1.6154 1.580492 1.954374 
1 1 1  -15   26   28 o   16.373   0.7102  275.177   23.197  275.592   31.728  274.699   34.000   16.401   0.9672   16.344   1.0401 0.5714226E-01 1.420349 
1 1 1  -15   26   29 o   9.8109   0.8901   99.640   17.287   81.745   23.286  121.615   25.803   8.8181   1.3203   10.804   1.1942 -1.985614 1.780262 
1 1 1  -15   26   30 o   11.494   0.6734  138.647   14.647  145.255   18.280  126.794   24.481   11.941   0.7654   11.046   1.1082 0.8950977 1.346788 
1 1 1  -15   26   31 o   10.758   0.8354  124.673   17.402   99.540   26.117  144.744   23.338   9.6804   1.3489   11.836   0.9859 -2.155506 1.670820 
1 1 1  -15   26   32 o   14.729   0.7533  226.790   22.123  215.771   32.012  236.863   30.609   14.357   1.1149   15.101   1.0135 -0.7441320 1.506686 
1 1 1  -15   26   33 o   6.6354   1.1491   45.554   13.576   62.959   27.329   39.852   15.642   7.2839   1.8673   5.9869   1.3398 1.297026 2.298202 
1 1 1  -15   26   34 o   12.801   0.5820  169.254   14.852  188.033   21.354  151.659   20.670   13.504   0.7906   12.097   0.8543 1.406852 1.164057 
1 1 1  -15   26   35 o   12.900   0.7236  176.924   17.553  178.266   21.557  174.284   30.238   13.101   0.8227   12.698   1.1907 0.4029083 1.447259 
1 1 1  -15   26   36 o   5.9175   0.9740   40.169   11.327   45.499   16.494   35.413   15.582   6.3098   1.3480   5.5253   1.4064 0.7845039 1.948085 
1 1 1  -15   26   37 o   7.2311   0.9197   58.913   12.680   60.366   20.260   57.978   16.257   7.1596   1.4643   7.3027   1.1131 -0.1431241 1.839317 
1 1 1  -15   26   38 o   7.3482   0.9081   59.418   12.864   75.942   20.482   48.655   16.531   8.2319   1.2441   6.4644   1.3232 1.767433 1.816191 
1 1 1  -15   26   39 o   6.7822   0.9939   52.197   12.647   69.537   21.415   42.911   15.672   7.5674   1.4679   5.9970   1.3403 1.570413 1.987792 
1 1 1  -15   27    1 o   27.578   0.5114  764.473   28.185  780.568   40.766  749.733   39.012   27.854   0.7318   27.302   0.7145 0.5518227 1.022721 
1 1 1  -15   27    2 o   19.515   0.4894  383.376   19.078  366.277   27.222  399.880   26.744   19.083   0.7133   19.946   0.6704 -0.8628731 0.9788660 
1 1 1  -15   27    3 o   13.174   0.5206  174.915   13.680  160.093   19.333  189.779   19.360   12.611   0.7665   13.737   0.7047 -1.126594 1.041202 
1 1 1  -15   27    4 o   23.966   0.4935  578.483   23.607  541.403   33.552  614.836   33.222   23.199   0.7231   24.732   0.6716 -1.533352 0.9869238 
1 1 1  -15   27    5 o   12.270   0.5135  151.486   12.599  147.856   17.812  155.120   17.824   12.122   0.7347   12.418   0.7176 -0.2959671 1.027028 
1 1 1  -15   27    6 o   8.4424   0.8587   79.139   12.576   88.816   15.378   59.602   21.850   9.3881   0.8190   7.4967   1.5095 1.891434 1.717376 
1 1 1  -15   27    7 o   16.486   0.5766  259.775   17.868  235.549   21.423  315.144   32.388   15.304   0.6999   17.667   0.9166 -2.362432 1.153284 
1 1 1  -15   27    8 o   23.913   0.6194  582.125   26.967  589.758   32.200  564.197   49.350   24.223   0.6647   23.604   1.0454 0.6192703 1.238785 
1 1 1  -15   27    9 o   19.152   0.5883  365.285   20.655  358.739   24.594  380.955   38.053   18.894   0.6508   19.409   0.9803 -0.5157356 1.176652 
1 1 1  -15   27   10 o   11.771   0.6543  145.600   13.849  153.942   16.608  126.562   25.089   12.374   0.6711   11.167   1.1234 1.207486 1.308543 
1 1 1  -15   27   11 o   29.184   0.6448  860.256   34.195  860.243   40.638  860.288   63.288   29.245   0.6948   29.124   1.0865 0.1210842 1.289693 
1 1 1  -15   27   12 o   26.711   0.6264  718.227   30.223  715.269   35.734  725.657   56.642   26.670   0.6699   26.752   1.0587 -0.8171463E-01 1.252834 
1 1 1  -15   27   13 o   16.226   0.5891  256.223   17.142  245.102   19.994  287.078   33.302   15.614   0.6403   16.837   0.9890 -1.222708 1.178118 
1 1 1  -15   27   14 o   20.535   0.6197  443.447   22.411  465.372   26.482  388.117   42.068   21.519   0.6153   19.552   1.0758 1.967113 1.239366 
1 1 1  -15   27   15 o   3.4174   0.8623   6.8172   7.4344   1.1417   9.0279   18.775   13.104   2.5307   1.0604   4.3041   1.3601 -1.773371 1.724654 
1 1 1  -15   27   16 o   38.629   0.5616  1502.77   43.356  1446.80   59.846  1564.58   62.896   37.875   0.7900   39.383   0.7985 -1.507980 1.123289 
1 1 1  -15   27   17 o   12.049   0.5097  144.660   12.141  136.259   15.824  156.685   18.932   11.634   0.6801   12.465   0.7594 -0.8312302 1.019392 
1 1 1  -15   27   18 o   13.753   0.4991  189.953   13.568  186.482   17.807  194.757   20.951   13.611   0.6541   13.895   0.7539 -0.2837992 0.9981177 
1 1 1  -15   27   19 o   11.811   0.5096  139.962   11.989  133.645   16.109  147.805   17.950   11.516   0.6994   12.105   0.7414 -0.5890207 1.019266 
1 1 1  -15   27   20 f   8.2064   0.6072   67.255   9.8976   60.084   13.116   76.740   15.085   7.7059   0.8510   8.7069   0.8662 -1.000979 1.214337 
1 1 1  -15   27   21 o   16.300   0.4753  268.464   15.426  276.254   21.037  259.404   22.687   16.563   0.6350   16.037   0.7074 0.5264854 0.9506012 
1 1 1  -15   27   22 o   17.590   0.4771  312.076   16.762  313.534   23.124  310.461   24.331   17.638   0.6555   17.543   0.6935 0.9477615E-01 0.9542726 
1 1 1  -15   27   23 o   5.2090   0.8690   29.247   8.9937   35.506   12.575   22.693   12.868   5.7934   1.1258   4.6246   1.3239 1.168832 1.737903 
1 1 1  -15   27   24 f   25.756   0.4966  672.929   25.484  729.831   35.724  613.969   36.365   26.883   0.6644   24.629   0.7383 2.254259 0.9932386 
1 1 1  -15   27   25 o   4.1684   0.9605   17.401   9.2320   14.083   12.566   21.292   13.608   3.8412   1.3357   4.4955   1.3807 -0.6543019 1.920991 
1 1 1  -15   27   26 o   18.616   0.5766  346.089   20.659  375.824   34.847  329.975   25.653   19.184   0.9083   18.048   0.7107 1.135406 1.153243 
1 1 1  -15   27   27 o   12.005   0.7715  149.278   18.384  152.013   24.696  145.879   27.533   12.154   1.0159   11.855   1.1612 0.2988892 1.542908 
1 1 1  -15   27   28 o   7.4934   1.0577   61.768   15.121   61.683   19.830   61.886   23.373   7.5397   1.3653   7.4471   1.6157 0.9264135E-01 2.115339 
1 1 1  -15   27   29 o   3.4731   1.3162   9.7597   12.570   9.7597   12.570   0.0000   0.0000   3.4731   1.3162  ?   ?       ?      ? 
1 1 1  -15   27   30 o   7.4958   1.0093   58.242   15.131   58.242   15.131   0.0000   0.0000   7.4958   1.0093  ?   ?       ?      ? 
1 1 1  -15   27   31 o   13.287   0.7201  183.566   19.120  189.642   27.757  178.081   26.376   13.491   1.0288   13.084   1.0080 0.4071531 1.440275 
1 1 1  -15   27   32 o   9.3453   0.7773   94.659   13.305   84.746   23.385   99.403   16.178   8.8680   1.3185   9.8225   0.8235 -0.9544916 1.554569 
1 1 1  -15   27   33 o   10.267   0.7504  101.849   14.660  148.751   26.102   80.235   17.719   11.816   1.1045   8.7191   1.0161 3.096645 1.500842 
1 1 1  -15   27   34 o   8.6431   0.9214   74.925   14.518  100.774   28.210   65.612   16.932   9.4468   1.4931   7.8395   1.0799 1.607306 1.842712 
1 1 1  -15   27   35 o   13.708   0.5834  195.275   15.853  201.274   24.208  190.772   20.975   13.858   0.8735   13.559   0.7735 0.2990170 1.166734 
1 1 1  -15   27   36 o   16.997   0.5471  298.636   18.420  361.763   27.388  246.499   24.890   18.657   0.7340   15.337   0.8115 3.320725 1.094153 
1 1 1  -15   27   37 o   3.5991   1.0499   9.6203   11.743   8.4235   20.600   10.196   14.293   3.7291   1.5842   3.4690   1.3783 0.2600651 2.099825 
1 1 1  -15   27   38 o   6.8849   0.9876   55.488   12.757   60.134   21.788   53.064   15.737   6.8839   1.6110   6.8859   1.1427 -0.1952648E-02 1.975126 
1 1 1  -15   28    1 o   7.0363   0.7657   52.177   10.225   40.554   14.894   62.538   14.062   6.2034   1.2437   7.8692   0.8935 -1.665773 1.531400 
1 1 1  -15   28    2 f   13.975   0.5022  196.221   14.024  203.533   20.384  189.650   19.324   14.221   0.7167   13.729   0.7038 0.4920130 1.004449 
1 1 1  -15   28    3 o   17.408   0.4929  306.924   17.039  271.680   24.499  339.946   23.715   16.426   0.7457   18.390   0.6448 -1.964081 0.9858118 
1 1 1  -15   28    4 o   9.3749   0.5981   88.573   11.196   81.616   15.573   96.016   16.107   8.9923   0.8659   9.7575   0.8254 -0.7651920 1.196246 
1 1 1  -15   28    5 o   45.307   0.6268  2075.27   56.706  1942.85   80.243  2207.36   80.145   43.848   0.9150   46.767   0.8568 -2.919609 1.253579 
1 1 1  -15   28    6 o   15.184   0.4889  232.001   14.842  225.292   20.964  238.744   21.017   14.963   0.7005   15.406   0.6821 -0.4427233 0.9777576 
1 1 1  -15   28    7 o   18.520   0.4721  344.990   17.482  334.703   24.673  355.361   24.774   18.241   0.6763   18.798   0.6589 -0.5572929 0.9442493 
1 1 1  -15   28    8 o   8.1847   0.6129   67.699   9.9951   60.341   13.993   75.366   14.282   7.7266   0.9055   8.6428   0.8262 -0.9162235 1.225796 
1 1 1  -15   28    9 o   8.5001   0.5921   72.578   9.9827   60.502   13.645   86.485   14.643   7.7387   0.8816   9.2616   0.7905 -1.522924 1.184133 
1 1 1  -15   28   10 o   17.541   0.4675  309.939   16.354  316.330   22.428  302.681   23.898   17.739   0.6322   17.343   0.6890 0.3954983 0.9350616 
1 1 1  -15   28   11 o   24.875   0.4843  623.376   24.059  640.312   33.426  605.170   34.657   25.231   0.6624   24.519   0.7067 0.7119884 0.9686506 
1 1 1  -15   28   12 o   25.938   0.6112  666.852   28.890  649.305   34.186  710.692   54.037   25.403   0.6729   26.472   1.0206 -1.068644 1.222482 
1 1 1  -15   28   13 o   11.001   0.6634  116.266   13.263  108.314   15.532  137.671   25.483   10.366   0.7491   11.635   1.0951 -1.268810 1.326815 
1 1 1  -15   28   14 o   31.106   0.6244  949.852   35.493  909.884   41.944  1050.63   66.604   30.055   0.6978   32.157   1.0356 -2.102007 1.248744 
1 1 1  -15   28   15 o   2.5224   0.7842  -2.1891   7.4825   2.2959   8.7554 -14.3380   14.410   2.5777   1.0588   2.4671   1.1569 0.1105256 1.568333 
1 1 1  -15   28   16 o   15.076   0.6071  235.510   16.123  242.227   18.941  217.841   30.719   15.518   0.6103   14.633   1.0496 0.8850431 1.214160 
1 1 1  -15   28   17 o   15.023   0.5902  222.396   15.903  215.352   18.599  241.549   30.670   14.627   0.6358   15.419   0.9945 -0.7918177 1.180397 
1 1 1  -15   28   18 o   16.760   0.5827  275.848   17.747  264.925   20.900  304.083   33.602   16.220   0.6443   17.300   0.9712 -1.080631 1.165435 
1 1 1  -15   28   19 o   13.298   0.6105  174.084   14.819  167.087   17.507  191.768   27.832   12.873   0.6800   13.723   1.0141 -0.8496561 1.220954 
1 1 1  -15   28   20 o   3.3599   0.9465   5.6802   8.7519   3.8548   10.324   10.343   16.500   2.8699   1.1606   3.8499   1.4954 -0.9799604 1.892942 
1 1 1  -15   28   21 o   17.117   0.4937  293.873   16.840  272.146   22.654  320.701   25.174   16.417   0.6900   17.817   0.7064 -1.400299 0.9874779 
1 1 1  -15   28   22 o   9.8186   0.6019   97.756   11.701   96.355   15.444   99.645   17.928   9.7468   0.7922   9.8904   0.9063 -0.1435633 1.203783 
1 1 1  -15   28   23 o   11.032   0.5701  123.222   12.501  120.052   16.686  127.279   18.874   10.879   0.7668   11.185   0.8437 -0.3060904 1.140111 
1 1 1  -15   28   24 o   20.361   0.4910  419.535   19.946  417.241   27.250  422.182   29.274   20.310   0.6709   20.413   0.7170 -0.1033211 0.9819403 
1 1 1  -15   28   25 o   14.816   0.5118  223.306   15.121  233.709   20.938  211.964   21.862   15.188   0.6893   14.445   0.7568 0.7431154 1.023630 
1 1 1  -15   28   26 o   12.160   0.6339  150.705   14.838  154.520   24.687  148.547   18.566   12.240   1.0084   12.079   0.7686 0.1618481 1.267893 
1 1 1  -15   28   27 o   13.516   0.6260  188.189   16.028  184.481   27.284  190.142   19.806   13.358   1.0212   13.673   0.7242 -0.3150578 1.251970 
1 1 1  -15   28   28 o   6.5962   1.1237   48.195   14.473   43.918   18.805   54.412   22.669   6.2651   1.5169   6.9274   1.6582 -0.6623912 2.247412 
1 1 1  -15   28   29 o   5.9331   1.2261   38.396   14.068   38.396   14.068   0.0000   0.0000   5.9331   1.2261  ?   ?       ?      ? 
1 1 1  -15   28   30 o   4.4985   1.3376   22.228   12.920   22.228   12.920   0.0000   0.0000   4.4985   1.3376  ?   ?       ?      ? 
1 1 1  -15   28   31 o   4.9369   1.5074   27.612   16.250   27.612   16.250   0.0000   0.0000   4.9369   1.5074  ?   ?       ?      ? 
1 1 1  -15   28   32 o   11.819   0.6963  147.659   15.216  146.326   27.099  148.273   18.388   11.660   1.1621   11.979   0.7675 -0.3191681 1.392651 
1 1 1  -15   28   33 o   7.2118   0.9423   56.890   12.189   61.932   22.395   54.768   14.530   7.2386   1.5904   7.1849   1.0111 0.5367184E-01 1.884594 
1 1 1  -15   28   34 o   12.934   0.6963  177.471   16.857  179.561   29.492  176.458   20.543   12.850   1.1475   13.017   0.7891 -0.1672764 1.392626 
1 1 1  -15   28   35 o   11.100   0.7682  132.608   15.481  137.868   28.665  130.442   18.394   11.062   1.2957   11.138   0.8257 -0.7626534E-01 1.536435 
1 1 1  -15   28   36 o   5.0130   0.9258   28.614   11.004   51.347   15.771   7.0517   15.360   6.6891   1.2240   3.3368   1.3894 3.352326 1.851664 
1 1 1  -15   28   37 o   9.6104   0.7862  103.633   14.349   99.611   23.927  105.893   17.932   9.2967   1.2869   9.9242   0.9034 -0.6275005 1.572345 
1 1 1  -15   29    1 f   36.445   0.5694  1340.04   41.474  1337.65   59.718  1342.27   57.643   36.407   0.8201   36.482   0.7900 -0.7484055E-01 1.138748 
1 1 1  -15   29    2 o   4.1186   0.9294   16.780   8.8819   10.992   12.755   22.228   12.375   3.6391   1.3363   4.5981   1.2921 -0.9589982 1.858861 
1 1 1  -15   29    3 o   11.059   0.5460  123.153   12.070  128.180   17.412  118.504   16.746   11.276   0.7721   10.842   0.7722 0.4339981 1.092007 
1 1 1  -15   29    4 o   12.614   0.5393  160.242   13.598  153.407   18.964  167.477   19.510   12.336   0.7686   12.891   0.7567 -0.5548744 1.078616 
1 1 1  -15   29    5 o   9.4033   0.5994   89.337   11.239   89.846   15.338   88.746   16.517   9.4360   0.8127   9.3706   0.8813 0.6536770E-01 1.198841 
1 1 1  -15   29    6 o   24.008   0.4884  580.238   23.448  574.447   33.175  586.020   33.147   23.888   0.6944   24.129   0.6869 -0.2411404 0.9767019 
1 1 1  -15   29    7 o   3.9784   0.9440   15.231   8.8214   14.172   11.850   16.548   13.211   3.8425   1.2983   4.1143   1.3708 -0.2717805 1.887988 
1 1 1  -15   29    8 o   11.512   0.5223  134.771   11.915  149.562   16.458  118.479   17.273   12.189   0.6751   10.835   0.7971 1.354332 1.044555 
1 1 1  -15   29    9 o   24.863   0.4822  622.338   23.965  618.013   33.333  626.966   34.480   24.776   0.6727   24.950   0.6910 -0.1741962 0.9643274 
1 1 1  -15   29   10 o   11.145   0.5195  124.836   11.550  119.976   15.665  130.624   17.096   10.910   0.7179   11.380   0.7511 -0.4696445 1.039018 
1 1 1  -15   29   11 o   3.9808   0.8804   16.170   7.9995   20.470   10.691   10.699   12.059   4.4020   1.1871   3.5596   1.3005 0.8423502 1.760859 
1 1 1  -15   29   12 o   22.845   0.4783  526.453   21.807  540.859   30.144  510.637   31.585   23.180   0.6502   22.510   0.7016 0.6691093 0.9565508 
1 1 1  -15   29   13 o   25.817   0.4855  671.459   25.028  669.787   34.403  673.338   36.477   25.789   0.6670   25.846   0.7057 -0.5737686E-01 0.9710220 
1 1 1  -15   29   14 o   15.130   0.4816  230.693   14.377  230.740   18.853  230.629   22.224   15.142   0.6226   15.119   0.7349 0.2252197E-01 0.9631899 
1 1 1  -15   29   15 o   36.619   0.5435  1350.63   39.731  1246.05   54.679  1467.61   57.829   35.117   0.7785   38.122   0.7585 -3.004379 1.086916 
1 1 1  -15   29   16 o   3.0501   0.7794   6.2707   7.1462   14.299   8.7843  -9.4401   12.288   3.7136   1.1027   2.3867   1.1018 1.326823 1.558815 
1 1 1  -15   29   17 o   12.976   0.5044  170.813   12.918  175.646   17.091  164.373   19.728   13.202   0.6473   12.750   0.7736 0.4517508 1.008727 
1 1 1  -15   29   18 o   22.390   0.6023  507.130   24.486  505.207   29.064  511.835   45.452   22.383   0.6492   22.396   1.0147 -0.1283073E-01 1.204645 
1 1 1  -15   29   19 o   13.889   0.6290  198.947   15.752  202.711   18.724  189.832   29.139   14.170   0.6607   13.609   1.0706 0.5616808 1.258063 
1 1 1  -15   29   20 o   5.5232   0.9187   37.334   10.049   46.095   11.940   16.061   18.606   6.7274   0.8874   4.3191   1.6088 2.408258 1.837327 
1 1 1  -15   29   21 o   17.971   0.5922  324.693   19.645  318.579   23.524  338.784   35.714   17.753   0.6626   18.190   0.9817 -0.4377594 1.184338 
1 1 1  -15   29   22 o   21.339   0.6225  473.585   24.191  487.615   29.044  441.804   43.713   21.957   0.6614   20.722   1.0548 1.235977 1.244971 
1 1 1  -15   29   23 o   14.034   0.6217  201.557   16.175  202.135   19.546  200.299   28.813   14.123   0.6920   13.945   1.0331 0.1777573 1.243460 
1 1 1  -15   29   24 o   25.849   0.6362  699.537   30.270  725.074   36.715  645.338   53.488   26.733   0.6867   24.965   1.0713 1.768223 1.272450 
1 1 1  -15   29   25 o   19.348   0.6792  385.977   26.239  409.734   37.024  362.007   37.190   19.966   0.9272   18.730   0.9928 1.235935 1.358405 
1 1 1  -15   29   26 o   11.524   0.7196  137.337   16.439  162.725   23.863  114.405   22.679   12.562   0.9498   10.486   1.0814 2.075823 1.439241 
1 1 1  -15   29   27 o   4.3960   1.1131   17.342   12.331   27.444   19.841   10.985   15.740   5.0308   1.6800   3.7613   1.4607 1.269510 2.226193 
1 1 1  -15   29   28 o   4.6052   0.9770   22.767   11.216   37.025   14.763   3.3063   17.248   5.7833   1.3071   3.4272   1.4524 2.356191 1.953956 
1 1 1  -15   29   29 o   10.501   0.8844  114.248   18.574  114.248   18.574   0.0000   0.0000   10.501   0.8844  ?   ?       ?      ? 
1 1 1  -15   29   30 o   6.8739   1.2845   52.732   17.010   52.732   17.010   0.0000   0.0000   6.8739   1.2845  ?   ?       ?      ? 
1 1 1  -15   29   31 o   5.7885   1.3065   32.221   14.705   23.809   16.544   63.863   32.087   4.5958   1.5341   6.9811   2.1153 -2.385254 2.613024 
1 1 1  -15   29   32 o   4.4871   1.0190   22.917   10.350   22.688   15.360   23.108   14.008   4.4743   1.4774   4.4998   1.4039 -0.2548838E-01 2.038077 
1 1 1  -15   29   33 o   8.3626   0.8937   77.869   13.667   80.363   23.706   76.627   16.726   8.2610   1.4896   8.4642   0.9880 -0.2032232 1.787497 
1 1 1  -15   29   34 o   8.9871   0.7963   86.558   13.059   94.239   24.241   83.417   15.501   9.1002   1.3319   8.8739   0.8734 0.2263603 1.592697 
1 1 1  -15   29   35 o   4.8789   1.1288   30.815   12.676   21.639   24.227   34.273   14.874   4.4348   1.7834   5.3230   1.3842 -0.8882489 2.257561 
1 1 1  -15   30    1 o   10.617   0.5671  113.253   12.010  123.743   17.762  104.416   16.302   11.068   0.8024   10.167   0.8017 0.9009581 1.134270 
1 1 1  -15   30    2 f   27.506   0.5116  762.664   28.130  767.541   40.531  758.131   39.073   27.588   0.7346   27.425   0.7124 0.1627350 1.023272 
1 1 1  -15   30    3 o   17.073   0.4857  293.451   16.577  299.724   23.905  287.640   23.006   17.247   0.6930   16.898   0.6807 0.3490372 0.9714176 
1 1 1  -15   30    4 o   4.5269   0.8783   21.804   8.8820   32.041   11.983   9.3223   13.232   5.5099   1.1255   3.5438   1.3487 1.966067 1.756567 
1 1 1  -15   30    5 o   6.7960   0.6950   46.846   9.4196   42.227   13.096   51.797   13.558   6.4458   1.0159   7.1462   0.9486 -0.7004447 1.389940 
1 1 1  -15   30    6 o   15.428   0.4956  239.853   15.292  242.196   21.758  237.566   21.498   15.502   0.7018   15.353   0.7001 0.1486034 0.9912834 
1 1 1  -15   30    7 o   21.939   0.4808  484.897   21.090  485.778   29.542  483.982   30.118   21.961   0.6726   21.917   0.6871 0.4409409E-01 0.9615229 
1 1 1  -15   30    8 o   18.485   0.4754  343.598   17.559  327.900   24.231  360.957   25.482   18.042   0.6715   18.929   0.6731 -0.8872814 0.9507753 
1 1 1  -15   30    9 o   6.4827   0.7784   47.910   9.1249   62.324   11.961   27.844   14.113   7.8568   0.7612   5.1087   1.3580 2.748131 1.556762 
1 1 1  -15   30   10 o   24.748   0.4837  617.618   23.908  623.240   33.058  611.452   34.618   24.872   0.6646   24.624   0.7029 0.2472229 0.9673572 
1 1 1  -15   30   11 o   13.421   0.4863  181.494   13.022  180.075   17.786  183.134   19.119   13.368   0.6652   13.474   0.7095 -0.1059885 0.9725841 
1 1 1  -15   30   12 o   3.3707   0.8626   8.6290   7.6307   3.8512   10.094   15.002   11.657   2.8462   1.1488   3.8952   1.2871 -1.048934 1.725268 
1 1 1  -15   30   13 o   6.8966   0.6722   46.875   9.1262   39.664   11.736   57.907   14.516   6.2474   0.9392   7.5457   0.9619 -1.298277 1.344383 
1 1 1  -15   30   14 o   29.970   0.5107  904.587   30.566  853.008   41.932  963.072   44.651   29.061   0.7214   30.879   0.7230 -1.817371 1.021375 
1 1 1  -15   30   15 o   29.947   0.5085  902.352   30.384  827.232   41.510  989.046   44.593   28.608   0.7255   31.287   0.7127 -2.678934 1.016973 
1 1 1  -15   30   16 o   24.000   0.4830  577.992   23.102  521.597   31.288  645.599   34.257   22.720   0.6886   25.281   0.6775 -2.560946 0.9660047 
1 1 1  -15   30   17 o   12.716   0.5120  162.195   12.900  153.452   16.939  174.267   19.904   12.319   0.6875   13.113   0.7590 -0.7932549 1.024034 
1 1 1  -15   30   18 o   17.598   0.4827  312.135   16.929  300.993   22.841  325.715   25.217   17.257   0.6618   17.939   0.7028 -0.6825333 0.9653748 
1 1 1  -15   30   19 o   13.289   0.5134  176.747   13.558  158.281   18.000  200.962   20.612   12.498   0.7201   14.080   0.7320 -1.581609 1.026773 
1 1 1  -15   30   20 o   4.4930   0.9331   21.726   8.8857   23.171   11.468   19.554   14.055   4.6375   1.2200   4.3484   1.4122 0.2890706 1.866237 
1 1 1  -15   30   21 o   18.842   0.4902  359.865   18.420  357.848   25.091  362.221   27.127   18.794   0.6675   18.889   0.7180 -0.9527397E-01 0.9803929 
1 1 1  -15   30   22 o   9.1058   0.6165   84.222   11.143   79.744   14.727   90.220   17.042   8.8340   0.8335   9.3776   0.9087 -0.5435429 1.233051 
1 1 1  -15   30   23 o   4.2633   0.9824   18.721   9.8290   24.009   13.752   13.198   14.053   4.7006   1.3754   3.8259   1.4030 0.8746719 1.964721 
1 1 1  -15   30   24 o   3.3623   0.9593   5.2732   10.562  -9.3273   17.905   13.066   13.081   2.9722   1.3564   3.7525   1.3570 -0.7802742 1.918691 
1 1 1  -15   30   25 o   4.7243   1.0581   21.134   12.471   39.769   18.284   4.9250   17.053   5.9413   1.5296   3.5072   1.4625 2.434089 2.116252 
1 1 1  -15   30   26 o   6.1735   1.0550   44.551   13.480   28.224   21.034   55.930   17.560   5.0820   1.7296   7.2651   1.2086 -2.183083 2.110011 
1 1 1  -15   30   27 f   6.8361   1.0466   54.214   13.449   45.833   23.188   58.462   16.510   6.2307   1.7750   7.4416   1.1093 -1.210854 2.093101 
1 1 1  -15   30   28 o   10.716   0.7987  120.417   16.857  153.533   25.563   94.937   22.423   12.037   1.0619   9.3956   1.1933 2.640947 1.597370 
1 1 1  -15   30   29 o   10.086   0.7845  115.287   14.719  137.845   19.128   82.538   23.047   11.515   0.8305   8.6560   1.3313 2.859286 1.569099 
1 1 1  -15   30   30 o   5.0607   1.4825   29.892   15.970   29.892   15.970   0.0000   0.0000   5.0607   1.4825  ?   ?       ?      ? 
1 1 1  -15   30   31 o   4.3516   1.4757   21.417   15.310   21.417   15.310   0.0000   0.0000   4.3516   1.4757  ?   ?       ?      ? 
1 1 1  -15   30   32 o   6.8091   1.0507   50.232   14.309   50.232   14.309   0.0000   0.0000   6.8091   1.0507  ?   ?       ?      ? 
1 1 1  -15   30   33 o   10.087   0.7548  118.414   13.902  137.767   17.615   86.452   22.638   11.462   0.7684   8.7116   1.2993 2.750202 1.509507 
1 1 1  -15   30   34 o   2.9988   0.9320 -16.0301   11.552   18.731   19.345 -35.2937   14.401   4.1407   1.6162   1.8570   0.9287 2.283653 1.864002 
1 1 1  -15   31    1 o   12.091   0.5533  148.073   13.355  140.196   19.100  155.609   18.682   11.771   0.8113   12.411   0.7526 -0.6403503 1.106681 
1 1 1  -15   31    2 o   11.167   0.5563  126.272   12.385  138.691   17.592  114.069   17.438   11.717   0.7507   10.616   0.8213 1.101418 1.112698 
1 1 1  -15   31    3 o   21.789   0.4935  479.280   21.488  465.635   30.680  492.420   30.106   21.480   0.7141   22.098   0.6812 -0.6182499 0.9869288 
1 1 1  -15   31    4 o   16.459   0.4961  273.278   16.326  274.751   23.412  271.885   22.778   16.501   0.7094   16.418   0.6937 0.8304214E-01 0.9922327 
1 1 1  -15   31    5 o   15.398   0.4924  238.910   15.134  259.937   21.780  219.280   21.045   16.055   0.6783   14.740   0.7139 1.315595 0.9847298 
1 1 1  -15   31    6 o   14.164   0.4998  202.465   14.156  201.574   20.103  203.342   19.937   14.132   0.7113   14.196   0.7022 -0.6351566E-01 0.9995167 
1 1 1  -15   31    7 o   9.5618   0.5767   92.965   10.975  101.340   15.333   84.166   15.716   10.012   0.7657   9.1113   0.8624 0.9009295 1.153321 
1 1 1  -15   31    8 o   25.512   0.4896  657.384   24.960  678.188   34.942  635.709   35.665   25.930   0.6738   25.093   0.7107 0.8373203 0.9792895 
1 1 1  -15   31    9 o   21.944   0.4715  484.990   20.671  470.151   28.459  501.560   30.073   21.592   0.6590   22.297   0.6744 -0.7051525 0.9429306 
1 1 1  -15   31   10 o   3.9682   0.9106   15.639   8.0560   14.988   10.126   16.760   13.297   3.8234   1.1937   4.1131   1.3753 -0.2896943 1.821132 
1 1 1  -15   31   11 o   17.769   0.4802  321.017   16.927  341.234   23.015  297.195   24.983   18.396   0.6255   17.142   0.7287 1.253387 0.9603581 
1 1 1  -15   31   12 o   7.5144   0.6459   56.990   9.6583   50.226   13.005   65.308   14.422   7.0199   0.9263   8.0089   0.9004 -0.9890041 1.291797 
1 1 1  -15   31   13 o   5.7242   0.7883   34.316   8.5679   32.285   11.052   37.375   13.563   5.5287   1.0376   5.9196   1.1870 -0.3908148 1.576571 
1 1 1  -15   31   14 o   14.431   0.4942  209.807   14.221  199.365   19.232  222.403   21.123   14.040   0.6849   14.823   0.7125 -0.7822304 0.9883096 
1 1 1  -15   31   15 o   14.578   0.4809  212.315   13.934  186.923   18.576  244.984   21.070   13.593   0.6833   15.563   0.6769 -1.970232 0.9618211 
1 1 1  -15   31   16 o   15.861   0.4858  252.990   15.329  239.578   20.455  270.171   23.152   15.391   0.6645   16.331   0.7088 -0.9404745 0.9716079 
1 1 1  -15   31   17 o   2.4934   0.7721  -1.7967   7.3176   1.9676   8.9556  -9.3585   12.693   2.5612   1.0632   2.4256   1.1198 0.1355896 1.544158 
1 1 1  -15   31   18 o   17.989   0.4869  325.390   17.442  290.622   23.531  367.787   25.985   16.929   0.6950   19.049   0.6821 -2.120184 0.9737674 
1 1 1  -15   31   19 o   10.097   0.5927  104.285   11.951  107.248   16.624  101.116   17.193   10.252   0.8107   9.9410   0.8648 0.3110723 1.185381 
1 1 1  -15   31   20 o   5.9627   0.8600   39.483   10.008   51.068   13.655   26.040   14.710   7.0406   0.9697   4.8848   1.4205 2.155814 1.719913 
1 1 1  -15   31   21 o   6.6349   0.7860   46.379   10.172   41.422   14.094   51.767   14.694   6.2021   1.1794   7.0678   1.0395 -0.8656764 1.572098 
1 1 1  -15   31   22 o   17.577   0.5020  313.974   17.627  303.407   24.246  325.821   25.673   17.267   0.7021   17.887   0.7177 -0.6194935 1.003976 
1 1 1  -15   31   23 o   9.8761   0.5989  100.025   11.814   96.707   16.200  103.793   17.265   9.7053   0.8346   10.047   0.8592 -0.3414631 1.197851 
1 1 1  -15   31   24 o   6.7645   0.9617   50.948   12.268   46.784   20.277   53.353   15.409   6.3952   1.5916   7.1337   1.0800 -0.7384739 1.923440 
1 1 1  -15   31   25 o   8.1201   0.8744   66.151   13.692   88.731   23.500   54.547   16.847   9.0779   1.2943   7.1622   1.1761 1.915700 1.748843 
1 1 1  -15   31   26 o   11.944   0.7094  139.498   16.195  189.691   28.542  115.665   19.667   13.375   1.0670   10.514   0.9353 2.861389 1.418892 
1 1 1  -15   31   27 o   11.696   0.6720  144.776   15.224  147.900   19.426  139.802   24.509   11.938   0.8136   11.455   1.0698 0.4826355 1.344062 
1 1 1  -15   31   28 o   12.279   0.6759  165.980   15.738  192.734   20.537  127.912   24.497   13.653   0.7521   10.905   1.1232 2.748428 1.351762 
1 1 1  -15   31   29 o   3.2972   0.9267   6.9087   9.4311   14.105   13.708   0.4408   12.996   3.7574   1.3845   2.8370   1.2322 0.9204104 1.853409 
1 1 1  -15   31   30 o   9.7814   0.6395  101.733   12.447  104.781   16.955   98.170   18.331   9.9734   0.8500   9.5895   0.9558 0.3838358 1.279076 
1 1 1  -15   31   31 o   10.003   0.9408  119.083   15.193  124.423   17.647  103.792   29.863   10.874   0.8114   9.1321   1.6976 1.741821 1.881513 
1 1 1  -15   31   32 o   8.3179   0.9800   76.169   13.703   70.756   15.693   93.536   28.111   8.0773   0.9715   8.5584   1.7022 -0.4810514 1.959929 
1 1 1  -15   32    1 o   13.498   0.5324  185.905   14.265  165.126   20.595  205.066   19.777   12.755   0.8073   14.241   0.6943 -1.486485 1.064839 
1 1 1  -15   32    2 o   8.8206   0.6400   79.505   11.243   71.583   15.957   87.314   15.843   8.3741   0.9528   9.2670   0.8548 -0.8929329 1.280013 
1 1 1  -15   32    3 o   14.973   0.5072  226.924   15.181  221.243   21.600  232.470   21.339   14.784   0.7305   15.161   0.7037 -0.3770561 1.014353 
1 1 1  -15   32    4 o   6.4273   0.7795   42.833   9.6441   32.559   13.074   55.096   14.284   5.5113   1.2185   7.3432   0.9726 -1.831913 1.559045 
1 1 1  -15   32    5 f   9.8239   0.5821   98.071   11.431   96.158   16.320   99.913   16.017   9.7269   0.8389   9.9209   0.8072 -0.1939898 1.164202 
1 1 1  -15   32    6 o   22.497   0.4860  511.739   21.860  529.194   31.034  494.549   30.796   22.881   0.6781   22.113   0.6963 0.7680683 0.9719951 
1 1 1  -15   32    7 o   19.204   0.4798  373.030   18.418  384.355   25.892  361.431   26.203   19.503   0.6638   18.904   0.6931 0.5993767 0.9596670 
1 1 1  -15   32    8 o   19.259   0.4757  375.083   18.308  378.601   25.488  371.333   26.316   19.357   0.6584   19.161   0.6867 0.1953831 0.9513131 
1 1 1  -15   32    9 o   24.841   0.4834  624.011   23.997  620.727   33.276  627.570   34.639   24.778   0.6715   24.904   0.6954 -0.1263103 0.9667183 
1 1 1  -15   32   10 o   5.5535   0.7525   31.508   8.1299   24.736   10.715   40.696   12.481   4.8046   1.1334   6.3025   0.9902 -1.497972 1.505001 
1 1 1  -15   32   11 o   11.568   0.5075  134.725   11.625  129.790   15.284  141.500   17.907   11.327   0.6747   11.809   0.7582 -0.4821129 1.014904 
1 1 1  -15   32   12 o   9.9749   0.5413   98.351   10.651   84.513   13.763  119.012   16.817   9.1255   0.7541   10.824   0.7768 -1.698710 1.082654 
1 1 1  -15   32   13 o   4.4654   0.8656   20.289   7.8872   15.626   10.056   27.744   12.714   3.8679   1.1867   5.0630   1.2605 -1.195037 1.731198 
1 1 1  -15   32   14 o   9.3264   0.5569   87.527   10.328   78.559   13.763   99.086   15.625   8.7866   0.7832   9.8662   0.7918 -1.079538 1.113719 
1 1 1  -15   32   15 o   2.5375   0.7781  -2.1191   7.5613  -8.1438   10.993   3.2912   10.417   2.2570   1.0420   2.8181   1.1560 -0.5611217 1.556280 
1 1 1  -15   32   16 o   4.1116   0.8987   17.884   8.3621   12.274   12.420   22.534   11.309   3.6620   1.3226   4.5613   1.2171 -0.8993609 1.797409 
1 1 1  -15   32   17 f   5.1276   0.8695   28.768   9.0768   18.279   12.800   39.376   12.873   4.1814   1.3467   6.0738   1.1002 -1.892404 1.738989 
1 1 1  -15   32   18 o   4.6592   0.8965   22.784   8.8078   15.048   11.810   32.481   13.222   3.8579   1.2961   5.4605   1.2391 -1.602615 1.793076 
1 1 1  -15   32   19 o   11.038   0.5714  125.654   12.490  134.427   16.935  115.193   18.494   11.484   0.7373   10.591   0.8731 0.8933792 1.142779 
1 1 1  -15   32   20 o   3.3527   0.8678   9.3304   7.9828   2.5729   11.840   14.962   10.809   2.9056   1.2157   3.7997   1.2386 -0.8940916 1.735590 
1 1 1  -15   32   21 o   8.2256   0.6624   71.274   10.650   85.841   14.821   55.719   15.314   9.1456   0.8103   7.3055   1.0481 1.840076 1.324807 
1 1 1  -15   32   22 o   2.9631   0.8663   3.5815   8.3608   2.0529   11.498   5.2967   12.179   2.8265   1.1912   3.0997   1.2582 -0.2731793 1.732599 
1 1 1  -15   32   23 o   8.1506   0.8320   68.824   13.039   78.311   22.186   63.818   16.116   8.5097   1.3036   7.7915   1.0342 0.7182498 1.664010 
1 1 1  -15   32   24 o   9.2278   0.8237   89.105   14.444   99.229   25.096   84.090   17.663   9.5205   1.3180   8.9351   0.9884 0.5854673 1.647446 
1 1 1  -15   32   25 o   19.710   0.6364  393.962   23.910  448.875   41.531  366.739   29.242   20.594   1.0084   18.827   0.7766 1.766624 1.272757 
1 1 1  -15   32   26 o   21.192   0.7332  477.372   31.032  513.653   44.821  443.965   43.008   21.986   1.0193   20.399   1.0542 1.587601 1.466376 
1 1 1  -15   32   27 o   13.803   0.6534  206.507   16.844  218.426   20.861  184.185   28.550   14.536   0.7176   13.069   1.0922 1.466179 1.306880 
1 1 1  -15   32   28 o   5.5676   0.8823   31.755   10.268   14.794   13.031   59.544   16.679   3.7567   1.3551   7.3785   1.1303 -3.621833 1.764560 
1 1 1  -15   32   29 o   6.5438   0.8455   49.247   10.567   55.416   14.093   41.324   15.971   7.1783   0.9816   5.9092   1.3769 1.269091 1.690983 
1 1 1  -15   32   30 o   3.9385   0.9576   17.656   9.1866   15.043   13.257   20.070   12.742   3.7367   1.3638   4.1402   1.3446 -0.4035385 1.915235 
1 1 1  -15   33    1 o   23.824   0.5001  574.255   23.784  589.862   34.922  560.752   32.482   24.118   0.7240   23.531   0.6902 0.5878315 1.000261 
1 1 1  -15   33    2 o   13.217   0.5139  177.318   13.557  174.604   19.731  179.745   18.659   13.115   0.7522   13.320   0.7004 -0.2048922 1.027839 
1 1 1  -15   33    3 o   7.6081   0.6590   59.194   10.024   61.223   14.353   57.262   14.005   7.7361   0.9277   7.4801   0.9362 0.2559738 1.317935 
1 1 1  -15   33    4 o   10.882   0.5477  120.728   11.819  101.792   16.562  140.383   16.873   9.9976   0.8283   11.767   0.7169 -1.769860 1.095473 
1 1 1  -15   33    5 o   5.1841   0.8976   29.070   9.2191   28.478   12.650   29.741   13.464   5.1317   1.2452   5.2365   1.2932 -0.1048231 1.795255 
1 1 1  -15   33    6 o   4.5803   0.9343   22.496   8.9873   22.373   11.989   22.653   13.578   4.5596   1.2685   4.6011   1.3720 -0.4142570E-01 1.868519 
1 1 1  -15   33    7 o   16.971   0.4821  291.569   16.358  281.984   22.839  301.666   23.441   16.683   0.6845   17.258   0.6791 -0.5741501 0.9642280 
1 1 1  -15   33    8 o   9.0302   0.5636   82.607   10.138   78.557   13.620   87.638   15.182   8.7877   0.7749   9.2727   0.8186 -0.4849434 1.127242 
1 1 1  -15   33    9 o   13.711   0.4835  190.706   13.216  191.989   18.025  189.216   19.433   13.769   0.6546   13.654   0.7117 0.1153641 0.9669080 
1 1 1  -15   33   10 o   18.853   0.4781  362.696   17.905  395.456   24.772  326.854   25.910   19.768   0.6266   17.937   0.7223 1.831066 0.9561512 
1 1 1  -15   33   11 o   8.9812   0.5741   83.183   10.170   88.941   13.622   75.933   15.286   9.3537   0.7281   8.6086   0.8878 0.7451115 1.148217 
1 1 1  -15   33   12 f   11.217   0.6786  127.860   13.708  125.733   16.145  133.352   25.946   11.120   0.7259   11.313   1.1467 -0.1932869 1.357163 
1 1 1  -15   33   13 o   6.9758   0.9616   50.079   11.732   47.303   13.638   57.985   23.013   6.7672   1.0076   7.1844   1.6380 -0.4171729 1.923100 
1 1 1  -15   33   14 o   4.5033   0.9096   21.985   8.6356   24.376   12.135   19.532   12.292   4.7293   1.2602   4.2773   1.3119 0.4520602 1.819138 
1 1 1  -15   33   15 o   22.895   0.4979  534.355   22.746  559.493   31.652  507.509   32.709   23.469   0.6743   22.321   0.7327 1.148129 0.9957811 
1 1 1  -15   33   16 o   3.8120   0.8519   14.655   7.6771   7.5338   10.920   21.613   10.795   3.1666   1.2203   4.4573   1.1890 -1.290642 1.703748 
1 1 1  -15   33   17 o   5.1709   0.9907   30.932   10.160   23.430   18.928   33.968   12.042   4.7315   1.6396   5.6103   1.1125 -0.8788710 1.981423 
1 1 1  -15   33   18 o   9.3647   0.7256   84.577   12.836  113.245   23.277   72.051   15.387   10.382   1.1210   8.3468   0.9217 2.035656 1.451261 
1 1 1  -15   33   19 o   3.1288   0.8881   4.5087   9.2706 -15.8874   17.474   12.499   10.937   2.6923   1.2662   3.5653   1.2457 -0.8729997 1.776243 
1 1 1  -15   33   20 o   8.2308   0.6571   70.450   10.808   70.113   14.987   70.816   15.602   8.2161   0.9121   8.2455   0.9461 -0.2945709E-01 1.314132 
1 1 1  -15   33   21 o   13.466   0.5349  186.716   14.405  183.894   20.162  189.658   20.588   13.363   0.7544   13.569   0.7586 -0.2055845 1.069866 
1 1 1  -15   33   22 o   9.6983   0.5998   97.933   11.620  103.823   16.482   92.112   16.385   9.9990   0.8242   9.3976   0.8718 0.6014109 1.199679 
1 1 1  -15   33   23 o   12.958   0.6982  179.191   17.343  170.658   28.461  184.231   21.872   12.603   1.1291   13.313   0.8214 -0.7105083 1.396313 
1 1 1  -15   33   24 o   6.9868   0.9273   57.765   12.197   39.790   18.651   71.198   16.123   5.7762   1.5723   8.1975   0.9834 -2.421291 1.854513 
1 1 1  -15   33   25 o   5.5189   0.9466   34.410   10.692   50.577   16.030   21.452   14.351   6.6940   1.2431   4.3438   1.4278 2.350180 1.893109 
1 1 1  -15   33   26 o   3.3060   0.8292   9.5092   8.1215   18.883   10.204  -6.6927   13.415   4.0781   1.1823   2.5339   1.1630 1.544179 1.658409 
1 1 1  -15   33   27 o   4.3202   1.0416   15.329   12.213   40.281   19.161  -1.7456   15.850   5.6804   1.6118   2.9600   1.3199 2.720424 2.083292 
1 1 1  -15   33   28 o   5.3672   1.1454   35.978   13.092   41.067   20.905   32.694   16.793   5.6104   1.7090   5.1240   1.5253 0.4864211 2.290705 
1 1 1  -15   34    1 o   12.642   0.5274  162.691   13.281  162.800   19.674  162.600   18.002   12.636   0.7785   12.648   0.7116 -0.1223564E-01 1.054726 
1 1 1  -15   34    2 o   11.391   0.5390  131.596   12.251  143.124   18.027  121.704   16.700   11.853   0.7604   10.929   0.7640 0.9238453 1.077908 
1 1 1  -15   34    3 f   3.6793   0.8807   13.219   7.8536   9.2905   11.151   17.086   11.063   3.3339   1.2447   4.0246   1.2463 -0.6906450 1.761464 
1 1 1  -15   34    4 o   8.9083   0.5881   81.095   10.473   84.583   14.976   77.756   14.650   9.0977   0.8231   8.7189   0.8401 0.3787918 1.176129 
1 1 1  -15   34    5 o   11.923   0.5359  143.986   12.743  157.869   18.856  132.315   17.289   12.449   0.7573   11.397   0.7585 1.052322 1.071841 
1 1 1  -15   34    6 o   5.3084   0.8651   30.292   8.9873   35.447   13.431   26.113   12.093   5.7201   1.2117   4.8968   1.2350 0.8232822 1.730198 
1 1 1  -15   34    7 o   14.542   0.4950  214.932   14.392  221.885   20.407  208.053   20.299   14.780   0.6904   14.305   0.7095 0.4743195 0.9899526 
1 1 1  -15   34    8 o   6.5180   0.6973   43.878   9.0839   44.047   12.647   43.698   13.056   6.5347   0.9677   6.5012   1.0041 0.3355074E-01 1.394510 
1 1 1  -15   34    9 f   4.3675   0.8855   19.727   8.4016   12.447   11.291   28.758   12.576   3.6025   1.2653   5.1324   1.2392 -1.529877 1.771072 
1 1 1  -15   34   10 o   21.794   0.4784  482.256   20.820  476.748   28.584  488.481   30.388   21.670   0.6595   21.918   0.6932 -0.2477684 0.9568495 
1 1 1  -15   34   11 o   13.764   0.4785  190.478   13.100  171.281   17.472  215.124   19.797   12.982   0.6729   14.546   0.6805 -1.564283 0.9570197 
1 1 1  -15   34   12 o   12.113   0.5196  150.650   12.493  161.219   17.079  138.489   18.321   12.590   0.6783   11.635   0.7873 0.9551077 1.039195 
1 1 1  -15   34   13 o   20.174   0.7167  422.722   28.884  430.793   42.023  415.494   39.767   20.342   1.0329   20.006   0.9938 0.3351212 1.433417 
1 1 1  -15   34   14 o   10.107   0.9488  110.953   18.865   93.206   27.421  126.901   25.995   9.2548   1.4815   10.960   1.1859 -1.704770 1.897679 
1 1 1  -15   34   15 o   6.2492   1.2538   45.080   16.436   53.636   24.444   38.021   22.204   6.7610   1.7824   5.7374   1.7638 1.023585 2.507611 
1 1 1  -15   34   16 o   3.0346   0.9798  -8.6533   13.128  -7.5090   17.360 -10.1816   20.063   2.9593   1.3447   3.1099   1.4255 -0.1505408 1.959671 
1 1 1  -15   34   17 o   4.8269   1.0084   25.144   9.3830   27.343   19.299   24.464   10.738   4.9438   1.6568   4.7100   1.1499 0.2338338 2.016781 
1 1 1  -15   34   18 o   4.0387   0.9222   2.7457   8.8829   41.808   18.904  -8.3226   10.063   5.9781   1.5634   2.0992   0.9786 3.878937 1.844416 
1 1 1  -15   34   19 o   8.8927   0.7605   77.981   12.718  103.704   23.268   67.021   15.188   9.8005   1.1871   7.9849   0.9511 1.815543 1.521079 
1 1 1  -15   34   20 f   8.8013   0.7567   79.430   12.322   91.316   22.693   74.461   14.674   9.1566   1.2392   8.4460   0.8687 0.7105055 1.513328 
1 1 1  -15   34   21 o   9.1129   0.7952   89.919   13.423   87.653   23.650   90.996   16.303   8.8995   1.3287   9.3263   0.8740 -0.4267750 1.590425 
1 1 1  -15   34   22 o   9.2081   0.9541   89.770   17.570   0.0000   0.0000   89.770   17.570  ?   ?    9.2081   0.9541      ?      ? 
1 1 1  -15   34   23 o   1.9105   0.8655  -3.3014   7.1221   0.0000   0.0000  -3.3014   7.1221  ?   ?    1.9105   0.8655      ?      ? 
1 1 1  -15   34   24 o   4.4192   1.4210   22.818   14.256   0.0000   0.0000   22.818   14.256  ?   ?    4.4192   1.4210      ?      ? 
1 1 1  -15   34   25 o   4.8047   1.4557   27.829   15.197   0.0000   0.0000   27.829   15.197  ?   ?    4.8047   1.4557      ?      ? 
1 1 1  -15   34   26 o   12.262   0.7827  166.620   18.729  213.066   27.260  125.097   25.775   14.020   0.9722   10.504   1.2269 3.515759 1.565429 
1 1 1  -15   35    1 o   6.7705   0.6667   47.485   9.0073   44.063   12.769   50.875   12.707   6.5184   0.9795   7.0226   0.9048 -0.5041862 1.333402 
1 1 1  -15   35    2 o   6.9354   0.6371   50.870   8.5930   59.518   11.639   40.508   12.740   7.6299   0.7627   6.2408   1.0207 1.389125 1.274194 
1 1 1  -15   35    3 o   16.210   0.4509  268.970   14.469  285.385   19.522  248.963   21.552   16.785   0.5815   15.636   0.6892 1.148165 0.9017413 
1 1 1  -15   35    4 o   4.0242   0.8545   17.381   7.6384   22.052   10.472   12.070   11.166   4.4973   1.1575   3.5511   1.2572 0.9461935 1.708902 
1 1 1  -15   35    5 o   17.276   0.4453  303.303   15.209  304.729   20.077  301.382   23.297   17.344   0.5788   17.207   0.6770 0.1362514 0.8906548 
1 1 1  -15   35    6 o   5.1523   0.8387   28.393   8.4551   35.650   12.905   22.934   11.192   5.7279   1.1661   4.5766   1.2058 1.151258 1.677469 
1 1 1  -15   35    7 o   19.105   0.4798  371.909   18.309  394.835   25.978  349.283   25.807   19.700   0.6593   18.510   0.6971 1.189850 0.9595414 
1 1 1  -15   35    8 o   6.1323   0.7564   40.543   8.8358   53.729   12.668   28.048   12.331   7.2175   0.8776   5.0472   1.2323 2.170337 1.512815 
1 1 1  -15   35    9 o   12.202   0.5014  153.431   12.108  173.118   16.811  132.210   17.454   13.045   0.6444   11.359   0.7683 1.685720 1.002724 
1 1 1  -15   35   10 o   4.5303   0.7971   22.794   7.1717   24.982   9.3692   19.698   11.145   4.8132   1.0057   4.2473   1.2368 0.5658565 1.594110 
1 1 1  -15   35   11 o   8.1526   0.7971   65.907   11.710   80.658   22.879   60.671   13.630   8.6501   1.3225   7.6551   0.8903 0.9949560 1.594228 
1 1 1  -15   35   12 o   10.676   0.7043  114.708   13.834  131.222   25.750  108.008   16.401   11.112   1.1587   10.240   0.8008 0.8715219 1.408502 
1 1 1  -15   35   13 o   14.308   0.7875  215.715   22.439  244.370   33.356  192.030   30.326   15.181   1.0986   13.436   1.1285 1.744650 1.574998 
1 1 1  -15   35   14 o   11.617   0.8745  145.902   20.230  147.299   30.047  144.744   27.359   11.627   1.2921   11.606   1.1786 0.2089214E-01 1.748923 
1 1 1  -15   35   15 o   19.822   0.7345  416.801   29.086  414.609   42.013  418.819   40.308   19.744   1.0640   19.900   1.0128 -0.1559067 1.468929 
1 1 1  -15   35   16 o   7.1739   1.0930   63.446   16.786   23.112   24.337  100.049   23.184   4.7388   1.8229   9.6090   1.2064 -4.870153 2.185946 
1 1 1  -15   35   17 o   3.7792   1.0988   8.3177   13.876   16.677   18.224  -3.2151   21.404   4.1527   1.5822   3.4058   1.5251 0.7469356 2.197550 
1 1 1  -15   35   18 o   11.415   0.8312  140.929   18.857  137.792   25.201  144.920   28.424   11.317   1.1134   11.513   1.2344 -0.1963158 1.662385 
1 1 1  -15   35   19 o   4.9071   1.2250   28.180   14.909   29.389   19.394   26.433   23.314   4.9776   1.6609   4.8366   1.8010 0.1410155 2.449966 
1 1 1  -15   35   20 o   17.710   0.7350  339.229   25.850  358.995   35.323  316.438   37.930   18.359   0.9620   17.062   1.1115 1.296385 1.470028 
1 1 1  -15   35   21 o   10.679   0.7117  114.848   14.586  152.789   25.392   96.162   17.819   11.861   1.0704   9.4973   0.9381 2.363578 1.423315 
1 1 1  -15   35   22 o   3.2229   1.1667   10.354   9.6718   0.0000   0.0000   10.354   9.6718  ?   ?    3.2229   1.1667      ?      ? 
1 1 1  -15   35   23 o   5.9850   1.2972   42.054   15.080   0.0000   0.0000   42.054   15.080  ?   ?    5.9850   1.2972      ?      ? 
1 1 1  -15   35   24 o   3.9039   1.0618   17.386   8.5094   0.0000   0.0000   17.386   8.5094  ?   ?    3.9039   1.0618      ?      ? 
1 1 1  -15   36    1 o   2.3624   0.7833 -11.4959   8.7630 -14.1730   10.854  -6.4845   14.851   1.9871   0.9524   2.7377   1.2439 -0.7505704 1.566644 
1 1 1  -15   36    2 o   14.459   0.5557  211.763   14.869  205.676   17.813  225.751   27.003   14.201   0.6272   14.716   0.9175 -0.5146542 1.111363 
1 1 1  -15   36    3 o   9.9406   0.6671  106.031   11.932  110.218   14.275   96.324   21.735   10.375   0.6879   9.5060   1.1432 0.8693094 1.334277 
1 1 1  -15   36    4 o   7.6319   0.8965   75.113   10.858   87.829   12.800   42.481   20.504   9.2600   0.6911   6.0038   1.6545 3.256208 1.793077 
1 1 1  -15   36    5 o   5.3195   0.9760   28.576   9.5290   23.921   11.072   41.872   18.712   4.6388   1.1882   6.0001   1.5488 -1.361335 1.952026 
1 1 1  -15   36    6 o   18.458   0.5354  343.676   17.728  334.647   20.781  367.817   33.980   18.138   0.5729   18.779   0.9047 -0.6413231 1.070850 
1 1 1  -15   36    7 o   5.4761   0.9368   33.197   8.7683   33.286   9.8069   32.843   19.577   5.6562   0.8669   5.2961   1.6609 0.3601260 1.873532 
1 1 1  -15   36    8 o   7.3946   0.8429   60.840   9.5314   61.696   10.691   57.525   21.043   7.7540   0.6894   7.0352   1.5384 0.7188425 1.685825 
1 1 1  -15   36    9 o   11.875   0.6398  145.776   13.539  143.704   15.866  151.325   25.967   11.839   0.6701   11.910   1.0901 -0.7113647E-01 1.279587 
1 1 1  -15   36   10 o   19.232   0.7109  392.803   27.206  357.687   39.056  425.909   37.921   18.330   1.0654   20.135   0.9417 -1.805931 1.421873 
1 1 1  -15   36   11 o   2.8805   0.9434 -10.9769   12.859 -11.0307   17.569 -10.9148   18.873   2.8197   1.3072   2.9413   1.3605 -0.1216123 1.886762 
1 1 1  -15   36   12 o   8.2036   0.9972   75.810   16.045   74.342   22.418   77.351   22.974   8.0628   1.4432   8.3444   1.3766 -0.2816219 1.994462 
1 1 1  -15   36   13 o   10.226   0.8870  114.383   18.065  127.483   25.887  101.949   25.221   10.838   1.1943   9.6141   1.3117 1.223599 1.773936 
1 1 1  -15   36   14 o   4.5038   1.2165   20.369   15.313   26.209   22.504   15.334   20.897   4.8317   1.7749   4.1758   1.6642 0.6559000 2.433099 
1 1 1  -15   36   15 o   3.7483   1.1250   5.1796   14.966   15.303   21.801  -3.8426   20.581   4.1974   1.6904   3.2991   1.4850 0.8982587 2.250033 
1 1 1  -15   36   16 o   4.0448   1.1322   9.5454   15.304 -12.2275   22.175   29.347   21.147   3.1342   1.4583   4.9553   1.7322 -1.821110 2.264313 
1 1 1  -15   36   17 o   5.7172   1.2190   40.137   15.059   32.765   19.805   50.239   23.185   5.1570   1.6765   6.2773   1.7702 -1.120308 2.438038 
1 1 1  -15   36   18 o   8.7842   1.0373   92.403   17.205  104.176   22.908   77.168   26.060   9.7051   1.1802   7.8632   1.7061 1.841856 2.074517 
1 1 1  -15   36   19 o   4.9700   1.2259   30.753   14.877   31.619   19.199   29.450   23.535   5.0417   1.6512   4.8984   1.8124 0.1432486 2.451765 
1 1 1  -15   36   20 o   3.5485   1.1165   2.9368   14.949   4.9143   17.699  -1.9854   27.923   3.3758   1.4520   3.7211   1.6965 -0.3453841 2.233067 
1 1 1  -15   36   21 o   6.1243   2.0712   55.341   30.162   0.0000   0.0000   55.341   30.162  ?   ?    6.1243   2.0712      ?      ? 
1 1 1  -15   37    1 o   17.570   0.5444  317.719   17.762  314.243   21.434  325.336   31.732   17.530   0.6114   17.610   0.9009 -0.8032036E-01 1.088782 
1 1 1  -15   37    2 o   3.3956   0.8948   9.5916   9.1066   17.507   11.039  -7.2749   16.113   3.9825   1.2469   2.8087   1.2837 1.173751 1.789599 
1 1 1  -15   37    3 o   11.170   0.6137  129.726   12.563  128.684   15.022  132.151   22.911   11.193   0.6711   11.146   1.0278 0.4676819E-01 1.227442 
1 1 1  -15   37    4 o   11.948   0.6311  157.626   13.136  168.055   15.559  131.740   24.514   12.822   0.6068   11.075   1.1067 1.746718 1.262126 
1 1 1  -15   37    5 o   10.749   0.6128  114.697   11.801  107.501   13.722  135.129   23.122   10.229   0.6707   11.269   1.0259 -1.040017 1.225700 
1 1 1  -15   37    6 o   11.204   0.5854  117.852   11.563  104.998   13.214  159.867   23.890   10.115   0.6532   12.292   0.9718 -2.177246 1.170889 
1 1 1  -15   37    7 o   6.0981   0.9132   44.654   8.6262   46.499   9.5381   36.363   20.217   6.7144   0.7103   5.4819   1.6827 1.232528 1.826459 
1 1 1  -15   37    8 o   9.1644   0.6823   79.743   11.386   68.195   13.225  112.808   22.379   8.0884   0.8175   10.240   1.0927 -2.152023 1.364657 
1 1 1  -15   37    9 o   4.0756   1.0904   12.364   13.788  -7.0885   20.048   29.823   18.993   3.1433   1.4348   5.0079   1.6424 -1.864612 2.180862 
1 1 1  -15   37   10 o   5.7238   1.1842   39.983   15.074   26.111   21.199   54.170   21.438   4.7651   1.7269   6.6825   1.6207 -1.917318 2.368305 
1 1 1  -15   37   11 o   4.5939   1.1691   22.711   14.155   12.749   19.380   34.102   20.723   3.9260   1.5893   5.2617   1.7151 -1.335719 2.338273 
1 1 1  -15   37   12 o   5.9266   1.1623   42.619   15.031   25.876   20.530   61.968   22.069   4.7045   1.7002   7.1487   1.5851 -2.444221 2.324531 
1 1 1  -15   37   13 o   3.5432   1.0717   4.2683   13.626  -2.8756   18.379   12.987   20.304   3.1301   1.4066   3.9562   1.6173 -0.8260911 2.143400 
1 1 1  -15   37   14 o   3.4828   1.0784   1.9869   14.571  -5.8185   21.378   8.7589   19.913   3.2435   1.4810   3.7222   1.5681 -0.4787693 2.156872 
1 1 1  -15   37   15 o   3.2392   1.0343  -6.3392   14.806 -20.2351   21.230   6.8174   20.658   2.8142   1.3443   3.6641   1.5722 -0.8499103 2.068518 
1 1 1  -15   37   16 o   2.9130   0.9711 -15.3051   14.781  -8.8703   20.817 -21.8477   20.991   3.0813   1.4266   2.7448   1.3179 0.3364897 1.942146 
1 1 1  -15   37   17 f   12.775   0.8294  183.182   21.192  183.593   29.974  182.772   29.966   12.791   1.1717   12.759   1.1743 0.3168583E-01 1.658855 
1 1 1  -15   37   18 o   12.475   0.8458  175.285   20.981  168.671   28.017  183.730   31.658   12.274   1.1414   12.677   1.2486 -0.4035616 1.691672 
1 1 1  -15   38    1 o   6.2735   0.8878   43.532   10.221   41.442   12.320   48.148   18.310   6.2098   0.9920   6.3373   1.4727 -0.1274743 1.775593 
1 1 1  -15   38    2 o   12.907   0.5885  173.309   14.205  169.616   17.217  181.180   25.137   12.806   0.6722   13.008   0.9662 -0.2017803 1.177060 
1 1 1  -15   38    3 o   9.3434   0.7087   98.417   11.687  105.144   13.981   82.812   21.293   10.072   0.6940   8.6150   1.2358 1.456719 1.417375 
1 1 1  -15   38    4 o   5.1859   0.9749   27.013   9.2862   21.110   10.699   45.041   18.697   4.2922   1.1998   6.0796   1.5369 -1.787335 1.949704 
1 1 1  -15   38    5 o   7.4101   0.8095   58.967   10.017   57.005   11.509   65.096   20.342   7.3809   0.7796   7.4394   1.4190 -0.5842352E-01 1.619065 
1 1 1  -15   38    6 o   4.1821   0.9797   13.002   7.8847   8.1116   8.6727   36.305   18.932   2.9607   1.0993   5.4034   1.6220 -2.442725 1.959437 
1 1 1  -15   38    7 o   13.017   0.6076  172.127   14.536  161.858   17.224  197.544   27.098   12.494   0.6892   13.540   1.0007 -1.045063 1.215106 
1 1 1  -15   38    8 o   8.4743   1.0181   84.786   16.661   75.538   24.283   93.012   22.902   7.8543   1.6002   9.0942   1.2591 -1.239919 2.036186 
1 1 1  -15   38    9 o   3.6287   1.0819   8.0486   13.430   10.590   19.426   5.7219   18.588   3.7687   1.5653   3.4888   1.4940 0.2799020 2.163857 
1 1 1  -15   38   10 o   4.7373   1.1973   27.452   14.381   25.474   20.552   29.351   20.130   4.6155   1.6961   4.8591   1.6905 -0.2436681 2.394652 
1 1 1  -15   38   11 o   10.669   0.8415  127.776   17.910  118.421   25.328  137.132   25.329   10.230   1.2379   11.107   1.1402 -0.8768692 1.682960 
1 1 1  -15   38   12 o   5.0311   1.2109   32.386   14.739   26.079   20.517   39.110   21.186   4.6105   1.6946   5.4517   1.7301 -0.8411875 2.421749 
1 1 1  -15   38   13 o   5.2987   1.1940   36.351   14.517   28.030   20.140   45.349   20.944   4.7162   1.6865   5.8812   1.6906 -1.164913 2.387954 
1 1 1  -15   39    1 o   3.3269   0.8830   10.119   8.9823   17.751   10.685  -8.2727   16.586   3.9139   1.2269   2.7399   1.2702 1.173949 1.766023 
1 1 1  -15   39    2 o   3.8528   0.8964   6.3471   9.1052  -7.3225   10.918   37.570   16.501   2.2041   1.0248   5.5015   1.4711 -3.297365 1.792899 
1 1 1  -15   39    3 o   3.3302   0.9228   10.282   8.5514   12.190   9.9494   4.8858   16.730   3.3732   1.1876   3.2872   1.4128 0.8603072E-01 1.845578 
1 1 1  -15   39    4 o   4.0638   0.9492   19.927   8.6647   22.128   9.8479   12.385   18.232   4.3775   1.1202   3.7500   1.5327 0.6275573 1.898440 
1 1 1  -15   39    5 o   5.5416   0.9226   36.129   8.7438   36.242   9.8297   35.699   19.139   5.8324   0.8427   5.2507   1.6415 0.5816588 1.845130 
1 1 1  -14    0    1 o   62.008   1.0925  3860.44  135.254  4001.44  192.407  3722.70  190.168   63.132   1.5259   60.883   1.5641 -0.000000 0.000000 
1 1 1  -14    0    2 o   2.9687   1.1650   11.330   10.530   16.641   14.853   5.9635   14.930   3.3695   1.7308   2.5679   1.5599 -0.000000 0.000000 
1 1 1  -14    0    3 o   34.212   0.7634  1175.01   52.106  1187.23   74.452  1163.28   72.948   34.386   1.0851   34.038   1.0740 -0.000000 0.000000 
1 1 1  -14    0    4 o   19.675   0.6597  389.832   25.817  404.951   36.932  375.383   36.104   20.052   0.9254   19.298   0.9405 -0.000000 0.000000 
1 1 1  -14    0    5 o   54.675   0.9873  3001.14  107.780  2948.97  152.994  3052.53  151.860   54.200   1.4136   55.150   1.3787 -0.000000 0.000000 
1 1 1  -14    0    6 o   8.4581   0.8116   75.605   12.930   82.182   18.323   69.081   18.250   8.8715   1.0746   8.0446   1.2166 -0.000000 0.000000 
1 1 1  -14    0    7 o   30.344   0.7071  923.983   42.792  958.581   61.344  891.190   59.722   30.900   0.9950   29.789   1.0050 -0.000000 0.000000 
1 1 1  -14    0    8 o   55.305   0.9859  3070.75  108.859  3000.87  154.743  3139.22  153.169   54.678   1.4172   55.933   1.3711 -0.000000 0.000000 
1 1 1  -14    0    9 o   2.2220   0.9843   2.1445   9.2177  -2.1396   13.688   5.6997   12.469   2.0469   1.3414   2.3971   1.4408 -0.000000 0.000000 
1 1 1  -14    0   10 o   45.417   1.1977  2069.32  108.623   0.0000   0.0000  2069.32  108.623   45.417   1.1977   45.417   1.1977 -0.000000 0.000000 
1 1 1  -14    0   11 o   5.5993   1.4295   36.898   13.839   0.0000   0.0000   36.898   13.839   5.5993   1.4295   5.5993   1.4295 -0.000000 0.000000 
1 1 1  -14    0   12 o   33.895   0.9991  1152.69   67.594   0.0000   0.0000  1152.69   67.594   33.895   0.9991   33.895   0.9991 -0.000000 0.000000 
1 1 1  -14    0   13 o   9.4222   1.0179   91.911   18.615   0.0000   0.0000   91.911   18.615   9.4222   1.0179   9.4222   1.0179 -0.000000 0.000000 
1 1 1  -14    0   14 o   73.078   1.7008  5360.22  248.272   0.0000   0.0000  5360.22  248.272   73.078   1.7008   73.078   1.7008 -0.000000 0.000000 
1 1 1  -14    0   15 o   17.347   0.8584  303.289   29.615   0.0000   0.0000  303.289   29.615   17.347   0.8584   17.347   0.8584 -0.000000 0.000000 
1 1 1  -14    0   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14    0   17 o   31.457   0.9811  993.220   61.586  993.220   61.586   0.0000   0.0000   31.457   0.9811   31.457   0.9811 -0.000000 0.000000 
1 1 1  -14    0   18 o   49.291   1.2595  2437.70  123.980  2437.70  123.980   0.0000   0.0000   49.291   1.2595   49.291   1.2595 -0.000000 0.000000 
1 1 1  -14    0   19 o   66.115   1.5718  4387.88  207.575  4387.88  207.575   0.0000   0.0000   66.115   1.5718   66.115   1.5718 -0.000000 0.000000 
1 1 1  -14    0   20 o   32.116   0.9880  1035.30   63.322  1035.30   63.322   0.0000   0.0000   32.116   0.9880   32.116   0.9880 -0.000000 0.000000 
1 1 1  -14    0   21 o   3.8941   1.3168   21.736   12.164   15.486   16.801   28.622   17.636   3.3123   1.7996   4.4760   1.9227 -0.000000 0.000000 
1 1 1  -14    0   22 o   23.005   0.6329  532.862   28.953  492.677   40.943  573.056   40.948   22.127   0.9289   23.882   0.8598 -0.000000 0.000000 
1 1 1  -14    0   23 o   42.557   0.8059  1817.97   68.483  1826.25   97.030  1809.76   96.671   42.654   1.1392   42.460   1.1402 -0.000000 0.000000 
1 1 1  -14    0   24 o   58.656   1.0098  3456.22  118.297  3512.70  167.402  3399.87  167.192   59.138   1.4172   58.174   1.4390 -0.000000 0.000000 
1 1 1  -14    0   25 o   22.868   0.6408  525.901   29.088  466.641   40.461  589.285   41.846   21.523   0.9441   24.213   0.8666 -0.000000 0.000000 
1 1 1  -14    0   26 o   20.940   0.6353  440.861   26.472  423.493   36.507  460.118   38.442   20.504   0.8941   21.376   0.9028 -0.000000 0.000000 
1 1 1  -14    0   27 o   4.8723   1.2615   33.132   12.445   42.884   16.677   20.874   18.696   5.9811   1.6131   3.7635   1.9399 -0.000000 0.000000 
1 1 1  -14    0   28 o   16.703   0.6491  281.549   21.507  264.454   29.698  300.402   31.188   16.165   0.9256   17.241   0.9102 -0.000000 0.000000 
1 1 1  -14    0   29 o   19.473   0.6391  382.049   24.750  367.990   34.205  397.499   35.857   19.096   0.9002   19.851   0.9075 -0.000000 0.000000 
1 1 1  -14    0   30 o   35.581   0.7431  1274.05   52.762  1275.40   73.701  1272.64   75.568   35.603   1.0370   35.559   1.0647 -0.000000 0.000000 
1 1 1  -14    0   31 o   2.0793   0.9776  -7.4881   11.489   2.7334   15.328 -20.5913   17.355   2.4034   1.5132   1.7553   1.2382 -0.000000 0.000000 
1 1 1  -14    0   32 o   1.5037   0.7639 -23.7474   10.395 -25.0579   13.373 -21.7466   16.524   1.3428   0.9696   1.6646   1.1807 -0.000000 0.000000 
1 1 1  -14    0   33 o   18.536   0.6477  347.069   23.808  345.073   32.422  349.404   35.074   18.485   0.8815   18.587   0.9491 -0.000000 0.000000 
1 1 1  -14    0   34 o   5.2947   1.3160   38.628   13.495   47.965   18.094   26.924   20.259   6.3466   1.6496   4.2427   2.0508 -0.000000 0.000000 
1 1 1  -14    0   35 o   7.9909   1.0328   70.485   14.743   70.686   19.733   70.232   22.179   8.0681   1.3321   7.9137   1.5787 -0.000000 0.000000 
1 1 1  -14    0   36 o   13.338   0.7259  182.567   18.966  187.101   25.604  177.055   28.234   13.546   0.9560   13.131   1.0925 -0.000000 0.000000 
1 1 1  -14    0   37 o   10.743   0.8253  119.030   17.103  105.557   22.904  136.014   25.715   10.034   1.1847   11.453   1.1492 -0.000000 0.000000 
1 1 1  -14    0   38 o   10.187   0.9062  109.559   17.373  109.782   22.805  109.251   26.818   10.253   1.1492   10.122   1.4014 -0.000000 0.000000 
1 1 1  -14    0   39 o   6.6234   2.0274   55.497   23.472   0.0000   0.0000   55.497   23.472   6.6234   2.0274   6.6234   2.0274 -0.000000 0.000000 
1 1 1  -14    0   40 o   32.124   1.0709  1043.62   68.631   0.0000   0.0000  1043.62   68.631   32.124   1.0709   32.124   1.0709 -0.000000 0.000000 
1 1 1  -14    0   41 o   18.241   1.0675  339.084   38.638   0.0000   0.0000  339.084   38.638   18.241   1.0675   18.241   1.0675 -0.000000 0.000000 
1 1 1  -14    0   42 o   7.6493   1.5897   66.552   21.450   66.552   21.450   0.0000   0.0000   7.6493   1.5897   7.6493   1.5897 -0.000000 0.000000 
1 1 1  -14    0   43 o   11.356   1.1130  134.181   24.719  134.181   24.719   0.0000   0.0000   11.356   1.1130   11.356   1.1130 -0.000000 0.000000 
1 1 1  -14    0   44 o   21.121   0.9429  453.558   39.652  453.558   39.652   0.0000   0.0000   21.121   0.9429   21.121   0.9429 -0.000000 0.000000 
1 1 1  -14    0   45 o   6.3373   1.4402   52.105   15.705   50.716   19.657   54.557   26.113   6.4039   1.7744   6.2706   2.2691 -0.000000 0.000000 
1 1 1  -14    0   46 o   10.308   0.9738  115.399   18.442  118.225   23.841  111.189   29.101   10.580   1.1624   10.037   1.5626 -0.000000 0.000000 
1 1 1  -14    0   47 o   11.150   0.8669  129.636   18.567  113.909   24.352  151.474   28.696   10.333   1.2235   11.968   1.2286 -0.000000 0.000000 
1 1 1  -14    0   48 o   12.947   0.8127  177.769   20.271  186.319   26.774  166.284   31.032   13.393   1.0129   12.500   1.2714 -0.000000 0.000000 
1 1 1  -14    0   49 o   2.5429   1.1492  -7.1371   13.460 -22.9580   17.184   17.983   21.653   1.6544   1.1789   3.4314   1.9730 -0.000000 0.000000 
1 1 1  -14    0   50 o   5.0617   1.4092   35.676   14.758   21.457   18.945   57.625   23.538   3.6135   1.9275   6.5099   2.0564 -0.000000 0.000000 
1 1 1  -14    0   51 o   2.1061   1.0217 -10.0475   13.177 -14.3695   16.819  -3.1779   21.204   1.8041   1.2612   2.4081   1.6078 -0.000000 0.000000 
1 1 1  -14    0   52 o   15.077   0.7701  242.154   22.704  239.782   30.027  245.319   34.692   15.058   1.0074   15.097   1.1649 -0.000000 0.000000 
1 1 1  -14    1    1 o   40.696   0.5896  1658.46   47.977  1621.62   67.803  1695.41   67.898   40.242   0.8424   41.149   0.8250 -0.9066124 1.179133 
1 1 1  -14    1    2 o   44.879   0.6208  2017.15   55.718  2044.15   78.758  1990.10   78.838   45.180   0.8716   44.577   0.8843 0.6023331 1.241630 
1 1 1  -14    1    3 o   3.7976   0.8756   13.820   7.6721   11.782   10.773   15.917   10.928   3.5992   1.2376   3.9960   1.2389 -0.3968096 1.751133 
1 1 1  -14    1    4 o   32.452   0.5215  1054.27   33.843  1030.30   47.805  1078.34   47.918   32.082   0.7451   32.822   0.7300 -0.7400551 1.043053 
1 1 1  -14    1    5 o   14.067   0.4624  198.125   13.003  193.561   18.516  202.565   18.264   13.907   0.6657   14.227   0.6419 -0.3201780 0.9247574 
1 1 1  -14    1    6 o   32.180   0.5126  1036.58   32.988  1027.95   46.694  1045.17   46.611   32.046   0.7285   32.314   0.7212 -0.2675514 1.025145 
1 1 1  -14    1    7 o   41.061   0.5756  1688.45   47.248  1747.72   66.821  1629.19   66.818   41.782   0.7996   40.339   0.8282 1.443398 1.151234 
1 1 1  -14    1    8 o   45.747   0.6099  2095.51   55.804  2105.30   78.869  2085.70   78.968   45.854   0.8600   45.640   0.8651 0.2142677 1.219840 
1 1 1  -14    1    9 o   13.423   0.5241  173.692   13.573  205.288   23.089  157.007   16.779   14.320   0.8062   12.526   0.6698 1.794559 1.048118 
1 1 1  -14    1   10 o   38.778   0.6625  1497.04   48.705  1533.26   83.906  1478.64   59.814   39.121   1.0724   38.435   0.7781 0.6865501 1.324948 
1 1 1  -14    1   11 o   51.103   0.9114  2618.91   93.094  2727.48  131.756  2510.68  131.555   52.163   1.2629   50.042   1.3144 2.121052 1.822837 
1 1 1  -14    1   12 o   22.300   0.6064  498.102   27.005  534.006   38.390  462.935   37.993   23.097   0.8311   21.504   0.8834 1.593237 1.212888 
1 1 1  -14    1   13 o   39.362   0.7639  1553.11   60.067  1466.31   84.881  1640.18   85.014   38.258   1.1093   40.466   1.0504 -2.208519 1.527755 
1 1 1  -14    1   14 o  100.621   1.6006 10200.36  322.042 10420.85  455.485  9979.97  455.386  101.716   2.2390   99.526   2.2878 2.190628 3.201108 
1 1 1  -14    1   15 o   28.924   0.6535  838.247   37.751  784.822   53.275  892.130   53.502   27.997   0.9514   29.852   0.8961 -1.854837 1.307023 
1 1 1  -14    1   16 o   27.694   0.6497  767.475   35.988  767.475   35.988   0.0000   0.0000   27.694   0.6497  ?   ?       ?      ? 
1 1 1  -14    1   17 o   58.224   1.0071  3403.33  117.163  3232.09  165.525  3575.26  165.863   56.751   1.4583   59.697   1.3892 -2.946590 2.014112 
1 1 1  -14    1   18 o  113.605   1.8013 13053.75  409.237 13277.10  578.709 12830.34  578.789  114.588   2.5252  112.622   2.5696 1.966484 3.602689 
1 1 1  -14    1   19 o   70.815   1.1763  5038.91  166.580  5107.09  235.483  4970.61  235.677   71.297   1.6514   70.333   1.6754 0.9638748 2.352511 
1 1 1  -14    1   20 o   47.300   0.8636  2243.66   81.695  2247.02  115.510  2240.30  115.560   47.335   1.2201   47.264   1.2225 0.7112885E-01 1.727192 
1 1 1  -14    1   21 o   53.806   0.8179  2905.50   82.842  2897.29  143.814  2909.58  101.345   53.722   1.3385   53.889   0.9403 -0.1665726 1.635770 
1 1 1  -14    1   22 f   15.856   0.4441  251.729   14.073  240.553   19.860  263.001   19.945   15.502   0.6405   16.210   0.6152 -0.7077618 0.8881214 
1 1 1  -14    1   23 o   43.670   0.5771  1910.37   50.398  1877.74   71.213  1943.12   71.334   43.296   0.8224   44.044   0.8098 -0.7484703 1.154175 
1 1 1  -14    1   24 o   36.618   0.5221  1342.88   38.234  1348.14   54.028  1337.61   54.115   36.690   0.7363   36.546   0.7404 0.1438942 1.044138 
1 1 1  -14    1   25 o   43.549   0.5784  1901.09   50.378  1907.90   71.224  1894.27   71.265   43.627   0.8163   43.471   0.8197 0.1566048 1.156813 
1 1 1  -14    1   26 o   40.343   0.5537  1631.66   44.673  1651.71   63.189  1611.61   63.167   40.592   0.7783   40.095   0.7877 0.4969101 1.107397 
1 1 1  -14    1   27 o   30.839   0.4865  953.396   29.995  986.150   42.409  920.608   42.431   31.370   0.6759   30.307   0.7000 1.062700 0.9730982 
1 1 1  -14    1   28 o   29.180   0.4788  853.647   27.939  865.581   39.556  841.766   39.468   29.384   0.6731   28.976   0.6810 0.4079132 0.9575198 
1 1 1  -14    1   29 o   10.097   0.5280  102.376   10.651   96.997   15.079  107.731   15.046   9.8309   0.7669   10.363   0.7260 -0.5316648 1.056044 
1 1 1  -14    1   30 o   20.583   0.4506  424.821   18.550  423.830   26.193  425.818   26.275   20.559   0.6370   20.607   0.6375 -0.4811668E-01 0.9012406 
1 1 1  -14    1   31 o   26.154   0.4680  686.112   24.477  697.266   34.609  674.950   34.621   26.367   0.6563   25.941   0.6673 0.4266434 0.9359555 
1 1 1  -14    1   32 o   16.298   0.4584  266.489   14.942  269.960   21.243  263.090   21.021   16.403   0.6475   16.192   0.6491 0.2102032 0.9168639 
1 1 1  -14    1   33 o   10.340   0.5404  107.484   11.120  121.968   15.948   93.781   15.513   11.021   0.7235   9.6596   0.8030 1.361663 1.080863 
1 1 1  -14    1   34 o   3.7156   0.9288   12.126   8.6384   10.060   11.957   14.382   12.494   3.5192   1.2936   3.9120   1.3330 -0.3928208 1.857506 
1 1 1  -14    1   35 o   13.435   0.4864  181.504   13.057  190.372   18.441  172.589   18.489   13.766   0.6698   13.104   0.7055 0.6619911 0.9727864 
1 1 1  -14    1   36 o   35.547   0.5327  1271.41   37.873  1274.40   53.553  1268.41   53.568   35.589   0.7524   35.505   0.7544 0.8429718E-01 1.065440 
1 1 1  -14    1   37 o   22.158   0.4683  493.494   20.748  502.524   29.252  484.353   29.432   22.363   0.6540   21.953   0.6704 0.4107189 0.9365474 
1 1 1  -14    1   38 o   35.545   0.5376  1272.11   38.215  1252.69   54.023  1291.56   54.065   35.272   0.7658   35.819   0.7547 -0.5466576 1.075192 
1 1 1  -14    1   39 o   26.088   0.6140  685.854   29.712  691.347   53.143  683.356   35.836   26.116   1.0174   26.060   0.6876 0.5620575E-01 1.227960 
1 1 1  -14    1   40 o   3.2252   1.0323 -11.5558   14.482  -4.0930   20.348 -19.2167   20.617   3.4723   1.5242   2.9782   1.3925 0.4940720 2.064532 
1 1 1  -14    1   41 o   21.385   0.7188  465.080   30.703  492.978   43.495  437.373   43.347   22.035   0.9870   20.736   1.0452 1.298899 1.437554 
1 1 1  -14    1   42 o   26.492   0.7009  707.867   37.134  707.867   37.134   0.0000   0.0000   26.492   0.7009  ?   ?       ?      ? 
1 1 1  -14    1   43 o   5.9503   1.1482   38.437   14.185   45.674   20.193   31.388   19.930   6.4734   1.5747   5.4273   1.6715 1.046086 2.296477 
1 1 1  -14    1   44 o   10.328   0.8248  111.273   16.791   90.834   23.860  131.328   23.635   9.3466   1.2764   11.310   1.0449 -1.963507 1.649528 
1 1 1  -14    1   45 o   22.418   0.4934  509.382   22.119  506.474   31.316  512.278   31.248   22.353   0.7005   22.483   0.6949 -0.1301212 0.9867107 
1 1 1  -14    1   46 o   7.7521   0.7464   62.589   11.447   73.190   16.248   52.142   16.129   8.4299   0.9637   7.0743   1.1400 1.355606 1.492740 
1 1 1  -14    1   47 o   16.617   0.5072  281.361   16.858  281.551   23.826  281.170   23.854   16.623   0.7167   16.612   0.7180 0.1182175E-01 1.014458 
1 1 1  -14    1   48 o   5.5262   0.9589   34.258   10.660   26.421   15.029   42.192   15.122   4.8643   1.4418   6.1880   1.2646 -1.323660 1.917800 
1 1 1  -14    1   49 o   24.363   0.5047  610.584   24.587  625.583   34.818  595.665   34.726   24.670   0.7057   24.057   0.7217 0.6121273 1.009402 
1 1 1  -14    1   50 o   4.2012   1.0023   19.378   10.053   16.355   14.231   22.390   14.203   3.9606   1.4175   4.4417   1.4173 -0.4811420 2.004504 
1 1 1  -14    1   51 o   7.7062   0.7400   64.278   11.401   62.363   16.046   66.229   16.203   7.5839   1.0579   7.8285   1.0348 -0.2446790 1.479903 
1 1 1  -14    1   52 o   14.837   0.5683  232.091   16.804  240.985   25.000  224.761   22.695   15.069   0.8295   14.604   0.7770 0.4642544 1.136592 
1 1 1  -14    2    1 o   22.809   0.4850  520.692   22.123  518.729   31.239  522.667   31.334   22.766   0.6861   22.852   0.6856 -0.8626938E-01 0.9699247 
1 1 1  -14    2    2 o   19.236   0.4750  370.441   18.256  349.819   25.705  391.428   25.931   18.695   0.6875   19.777   0.6556 -1.081396 0.9499687 
1 1 1  -14    2    3 o   39.834   0.5791  1588.76   46.136  1599.25   65.138  1578.20   65.356   39.966   0.8149   39.702   0.8231 0.2643280 1.158254 
1 1 1  -14    2    4 o   35.999   0.5461  1297.30   39.316  1283.78   55.491  1310.93   55.712   35.810   0.7748   36.187   0.7698 -0.3769455 1.092174 
1 1 1  -14    2    5 o   22.018   0.4643  485.250   20.441  470.992   28.891  499.541   28.924   21.694   0.6659   22.342   0.6473 -0.6483097 0.9286552 
1 1 1  -14    2    6 o   31.374   0.5087  985.262   31.922  992.969   45.164  977.569   45.124   31.497   0.7170   31.252   0.7220 0.2453995 1.017469 
1 1 1  -14    2    7 o   11.089   0.4798  123.146   10.634  125.770   14.875  120.405   15.207   11.210   0.6634   10.968   0.6932 0.2421083 0.9595332 
1 1 1  -14    2    8 o   83.502   1.1874  7031.88  186.734  6928.93  322.825  7083.64  228.918   82.973   1.9454   84.031   1.3621 -1.058701 2.374819 
1 1 1  -14    2    9 o   50.281   0.7902  2536.37   75.046  2524.39  129.350  2542.45   92.139   50.175   1.2890   50.388   0.9143 -0.2132034 1.580325 
1 1 1  -14    2   10 o   62.464   0.9181  3898.13  108.476  3954.45  187.326  3869.72  133.055   62.776   1.4920   62.152   1.0704 0.6241875 1.836266 
1 1 1  -14    2   11 o   56.818   0.9853  3237.56  111.961  3233.63  158.466  3241.48  158.206   56.783   1.3954   56.853   1.3914 -0.6938934E-01 1.970520 
1 1 1  -14    2   12 o   22.744   0.6128  517.983   27.857  494.835   39.297  541.364   39.494   22.232   0.8838   23.255   0.8492 -1.022766 1.225617 
1 1 1  -14    2   13 o   48.308   0.8715  2339.88   84.144  2236.53  118.909  2443.53  119.087   47.237   1.2586   49.379   1.2058 -2.142277 1.743049 
1 1 1  -14    2   14 o   94.888   1.5158  9062.84  287.662  8989.25  406.821  9136.42  406.809   94.501   2.1525   95.276   2.1349 -0.7754745 3.031658 
1 1 1  -14    2   15 o   52.147   0.9193  2722.57   95.877  2722.57   95.877   0.0000   0.0000   52.147   0.9193  ?   ?       ?      ? 
1 1 1  -14    2   16 o   47.501   0.8636  2258.94   82.045  2258.94   82.045   0.0000   0.0000   47.501   0.8636  ?   ?       ?      ? 
1 1 1  -14    2   17 o   95.568   2.1664  9205.60  414.082  9205.60  414.082   0.0000   0.0000   95.568   2.1664  ?   ?       ?      ? 
1 1 1  -14    2   18 o   29.892   0.6790  895.121   40.583  918.646   57.379  871.573   57.408   30.285   0.9473   29.498   0.9731 0.7874184 1.358038 
1 1 1  -14    2   19 o   39.259   0.7715  1544.64   60.568  1563.61   85.415  1525.45   85.900   39.503   1.0811   39.016   1.1008 0.4865265 1.542931 
1 1 1  -14    2   20 o  107.368   1.4716 11610.40  297.909 11673.23  516.296 11579.05  364.755  107.435   2.4028  107.302   1.6997 0.1332016 2.943202 
1 1 1  -14    2   21 o   16.938   0.5464  290.802   17.286  277.196   30.120  297.485   21.109   16.634   0.9053   17.241   0.6122 -0.6063366 1.092895 
1 1 1  -14    2   22 o   7.7915   0.6078   61.256   9.3939   53.094   13.441   69.049   13.134   7.2794   0.9233   8.3035   0.7909 -1.024151 1.215669 
1 1 1  -14    2   23 o   26.645   0.4598  710.879   24.496  730.305   34.601  691.358   34.685   27.010   0.6405   26.279   0.6599 0.7309380 0.9196640 
1 1 1  -14    2   24 o   38.194   0.5337  1461.10   40.769  1445.40   57.563  1476.91   57.748   37.988   0.7576   38.400   0.7519 -0.4122505 1.067431 
1 1 1  -14    2   25 o   42.804   0.5726  1836.66   49.018  1854.93   69.306  1818.38   69.337   43.017   0.8056   42.591   0.8140 0.4269638 1.145210 
1 1 1  -14    2   26 o   44.731   0.5898  2006.66   52.759  1960.03   74.517  2053.53   74.708   44.208   0.8428   45.253   0.8254 -1.044769 1.179686 
1 1 1  -14    2   27 o   25.714   0.4583  662.538   23.565  648.995   33.273  676.167   33.378   25.450   0.6537   25.978   0.6424 -0.5281982 0.9165330 
1 1 1  -14    2   28 o   24.842   0.4574  618.851   22.707  587.494   32.062  650.406   32.163   24.209   0.6622   25.475   0.6313 -1.266085 0.9148812 
1 1 1  -14    2   29 o   24.385   0.4577  596.491   22.308  617.385   31.448  575.329   31.650   24.816   0.6336   23.953   0.6607 0.8627491 0.9153984 
1 1 1  -14    2   30 o   31.824   0.4961  1016.14   31.575  1010.72   44.614  1021.57   44.692   31.739   0.7028   31.910   0.7003 -0.1702709 0.9921587 
1 1 1  -14    2   31 o   20.576   0.4506  424.591   18.539  418.867   26.282  430.260   26.155   20.437   0.6430   20.715   0.6313 -0.2771454 0.9011226 
1 1 1  -14    2   32 o   24.335   0.4630  594.338   22.530  604.393   31.854  584.271   31.871   24.542   0.6490   24.128   0.6605 0.4134789 0.9259295 
1 1 1  -14    2   33 o   30.597   0.4944  939.857   30.251  922.469   42.815  957.191   42.749   30.313   0.7062   30.881   0.6922 -0.5675907 0.9888445 
1 1 1  -14    2   34 o   10.078   0.5544  102.312   11.142   92.898   15.710  111.840   15.805   9.6084   0.8175   10.548   0.7492 -0.9393997 1.108893 
1 1 1  -14    2   35 o   8.4155   0.6125   71.660   10.244   62.526   14.494   80.776   14.481   7.8733   0.9205   8.9576   0.8083 -1.084362 1.224992 
1 1 1  -14    2   36 o   8.5021   0.6342   73.247   10.714   63.881   15.179   82.546   15.124   7.9531   0.9543   9.0510   0.8355 -1.097923 1.268379 
1 1 1  -14    2   37 o   5.6703   0.8707   33.587   10.018   49.834   14.450   18.552   13.901   7.0174   1.0296   4.3232   1.4045 2.694252 1.741432 
1 1 1  -14    2   38 f   9.6080   0.7811   91.154   13.750   99.901   25.629   87.620   16.293   9.8975   1.2947   9.3185   0.8742 0.5789280 1.562254 
1 1 1  -14    2   39 o   34.870   0.6753  1242.71   43.813  1196.40   76.968  1264.91   53.289   34.305   1.1218   35.434   0.7520 -1.128170 1.350508 
1 1 1  -14    2   40 o   10.124   0.9249  105.241   18.602   90.673   26.091  120.305   26.530   9.3944   1.3886   10.854   1.2222 -1.459369 1.849872 
1 1 1  -14    2   41 o   23.193   1.0157  546.669   47.115  546.669   47.115   0.0000   0.0000   23.193   1.0157  ?   ?       ?      ? 
1 1 1  -14    2   42 o   33.477   0.7515  1131.90   50.319  1131.90   50.319   0.0000   0.0000   33.477   0.7515  ?   ?       ?      ? 
1 1 1  -14    2   43 o   25.113   0.6746  642.688   33.876  651.296   47.737  633.955   48.080   25.288   0.9439   24.939   0.9639 0.3486481 1.349112 
1 1 1  -14    2   44 o   5.5708   1.0655   30.718   12.102   48.552   20.209   20.748   15.111   6.6523   1.5481   4.4893   1.4646 2.163014 2.131083 
1 1 1  -14    2   45 o   25.167   0.5927  640.599   28.561  664.373   48.242  627.769   35.440   25.455   0.9476   24.878   0.7123 0.5772839 1.185427 
1 1 1  -14    2   46 o   22.212   0.4943  501.210   21.959  494.984   31.075  507.421   31.035   22.072   0.7039   22.352   0.6942 -0.2804222 0.9886833 
1 1 1  -14    2   47 o   17.545   0.5002  313.765   17.538  325.212   24.664  302.057   24.943   17.877   0.6898   17.213   0.7245 0.6635380 1.000410 
1 1 1  -14    2   48 o   17.455   0.5054  311.573   17.639  302.662   24.910  320.536   24.982   17.199   0.7242   17.710   0.7053 -0.5108891 1.010867 
1 1 1  -14    2   49 o   14.625   0.5289  220.875   15.451  210.294   21.966  231.237   21.737   14.265   0.7699   14.986   0.7253 -0.7207880 1.057748 
1 1 1  -14    2   50 o   4.2904   0.8178   14.619   9.9496 -12.8787   13.989   42.769   14.154   2.3887   1.1263   6.1920   1.1861 -3.803337 1.635681 
1 1 1  -14    2   51 o   7.4936   0.8573   60.535   12.556   71.543   20.556   53.983   15.859   7.9714   1.2894   7.0158   1.1302 0.9555621 1.714607 
1 1 1  -14    2   52 o   8.1634   1.1083   87.958   14.691   69.747   29.917   93.744   16.865   6.9802   2.0246   9.3467   0.9022 -2.366523 2.216552 
1 1 1  -14    3    1 o   21.755   0.4818  473.724   20.950  454.167   29.522  493.563   29.735   21.302   0.6929   22.207   0.6695 -0.9053345 0.9635103 
1 1 1  -14    3    2 o   19.501   0.4758  380.676   18.554  387.991   26.194  373.309   26.285   19.690   0.6652   19.313   0.6805 0.3764992 0.9515785 
1 1 1  -14    3    3 o   14.824   0.4762  219.974   14.114  222.971   19.817  216.889   20.107   14.926   0.6638   14.721   0.6829 0.2053337 0.9524048 
1 1 1  -14    3    4 o   73.790   0.8771  5460.12  129.428  5367.43  182.849  5553.20  183.230   73.161   1.2496   74.419   1.2311 -1.258331 1.754167 
1 1 1  -14    3    5 o   80.256   0.9379  6461.40  150.525  6351.25  212.804  6571.68  212.944   79.569   1.3372   80.943   1.3154 -1.373108 1.875751 
1 1 1  -14    3    6 o   18.098   0.4548  327.760   16.459  321.534   23.190  334.081   23.364   17.925   0.6469   18.271   0.6393 -0.3465519 0.9095117 
1 1 1  -14    3    7 o   18.705   0.5469  350.828   19.389  348.439   33.174  352.067   23.895   18.654   0.8892   18.757   0.6370 -0.1030598 1.093805 
1 1 1  -14    3    8 o   22.983   0.5533  527.920   24.142  531.328   41.303  526.152   29.753   23.035   0.8965   22.930   0.6488 0.1051826 1.106652 
1 1 1  -14    3    9 o   42.459   0.7097  1810.21   56.898  1791.87   98.011  1819.54   69.878   42.285   1.1589   42.633   0.8195 -0.3478966 1.419413 
1 1 1  -14    3   10 o   81.657   1.1663  6737.30  179.151  6570.25  309.637  6821.36  219.649   80.833   1.9153   82.481   1.3315 -1.647820 2.332645 
1 1 1  -14    3   11 o   95.439   1.3442  9263.24  240.589  8844.53  415.877  9473.86  294.956   93.708   2.2190   97.170   1.5177 -3.462128 2.688407 
1 1 1  -14    3   12 o   49.705   0.8909  2476.76   88.543  2421.10  125.280  2532.31  125.157   49.146   1.2746   50.265   1.2450 -1.118843 1.781716 
1 1 1  -14    3   13 o   71.012   1.1746  5063.22  166.809  5132.82  235.899  4993.61  235.908   71.502   1.6496   70.522   1.6726 0.9801788 2.349206 
1 1 1  -14    3   14 o   5.7729   0.9153   35.622   10.848   50.639   14.802   18.196   15.945   7.1107   1.0408   4.4351   1.5059 2.675634 1.830627 
1 1 1  -14    3   15 o   71.146   1.1757  5071.79  167.298  5071.79  167.298   0.0000   0.0000   71.146   1.1757  ?   ?       ?      ? 
1 1 1  -14    3   16 o   27.699   0.6511  767.767   36.068  767.767   36.068   0.0000   0.0000   27.699   0.6511  ?   ?       ?      ? 
1 1 1  -14    3   17 o  108.130   1.7047 11750.34  368.649 11750.34  368.649   0.0000   0.0000  108.130   1.7047  ?   ?       ?      ? 
1 1 1  -14    3   18 o   19.123   0.6332  368.713   23.933  436.123   33.980  302.358   33.714   20.871   0.8140   17.374   0.9702 3.497320 1.266487 
1 1 1  -14    3   19 o   47.700   0.8695  2281.32   82.950  2264.35  117.134  2298.39  117.483   47.522   1.2324   47.878   1.2269 -0.3563995 1.739003 
1 1 1  -14    3   20 o   17.658   0.5352  306.854   18.033  329.569   30.979  295.213   22.177   18.141   0.8539   17.174   0.6456 0.9661026 1.070477 
1 1 1  -14    3   21 o   34.760   0.6191  1203.72   40.620  1230.10   70.578  1190.65   49.670   35.034   1.0073   34.486   0.7201 0.5476570 1.238237 
1 1 1  -14    3   22 o   67.374   0.9758  4559.92  123.904  4559.53  214.730  4560.11  151.708   67.320   1.5948   67.427   1.1250 -0.1065216 1.951689 
1 1 1  -14    3   23 o   21.975   0.4418  483.370   19.416  480.287   27.460  486.451   27.455   21.904   0.6268   22.045   0.6227 -0.1402607 0.8835622 
1 1 1  -14    3   24 o   69.765   0.8195  4886.04  114.344  4865.53  161.613  4906.60  161.800   69.618   1.1607   69.912   1.1572 -0.2939758 1.639003 
1 1 1  -14    3   25 o   17.481   0.4441  306.022   15.514  289.125   21.769  323.458   22.114   16.990   0.6406   17.972   0.6152 -0.9815617 0.8882213 
1 1 1  -14    3   26 o   30.607   0.4845  938.647   29.658  944.434   41.931  932.853   41.954   30.702   0.6829   30.513   0.6875 0.1892242 0.9689975 
1 1 1  -14    3   27 o   9.1134   0.5679   83.550   10.321   78.621   14.864   88.139   14.343   8.8518   0.8396   9.3750   0.7649 -0.5232315 1.135798 
1 1 1  -14    3   28 o   37.084   0.5320  1379.86   39.447  1411.81   55.743  1347.81   55.831   37.515   0.7429   36.652   0.7616 0.8630295 1.063968 
1 1 1  -14    3   29 o   29.298   0.4794  860.856   28.087  849.349   39.652  872.445   39.791   29.101   0.6813   29.495   0.6746 -0.3938541 0.9587389 
1 1 1  -14    3   30 o   3.8639   0.9070   14.051   8.3296   9.8624   11.809   18.198   11.751   3.4986   1.2857   4.2291   1.2798 -0.7305076 1.814073 
1 1 1  -14    3   31 o   25.721   0.4655  663.654   23.943  670.199   33.764  657.034   33.960   25.850   0.6531   25.593   0.6635 0.2563629 0.9309554 
1 1 1  -14    3   32 o   26.884   0.4717  725.584   25.357  703.480   35.827  747.769   35.892   26.473   0.6767   27.296   0.6575 -0.8235168 0.9434749 
1 1 1  -14    3   33 o   17.457   0.4588  305.737   16.019  302.039   22.652  309.435   22.656   17.351   0.6528   17.563   0.6450 -0.2118340 0.9176800 
1 1 1  -14    3   34 o   9.8582   0.5594   97.799   11.025   94.428   15.590  101.173   15.595   9.6872   0.8047   10.029   0.7775 -0.3420935 1.118895 
1 1 1  -14    3   35 o   22.669   0.4663  516.179   21.142  515.263   29.984  517.085   29.814   22.648   0.6620   22.689   0.6570 -0.4075432E-01 0.9326626 
1 1 1  -14    3   36 o   13.712   0.4930  189.518   13.479  204.879   18.957  173.808   19.171   14.279   0.6638   13.145   0.7292 1.133764 0.9860661 
1 1 1  -14    3   37 o   29.079   0.4961  850.391   28.849  872.448   40.875  828.499   40.722   29.457   0.6938   28.702   0.7094 0.7550659 0.9922855 
1 1 1  -14    3   38 o   31.378   0.6390  993.585   37.417  995.713   66.087  992.582   45.394   31.348   1.0541   31.408   0.7227 -0.5973816E-01 1.278026 
1 1 1  -14    3   39 o   9.3099   0.8782   94.205   13.956   79.171   25.757  100.453   16.604   8.6428   1.5469   9.9770   0.8321 -1.334194 1.756488 
1 1 1  -14    3   40 o   8.4105   1.1120   74.723   18.000   45.674   24.466  109.002   26.578   6.5041   1.8129   10.317   1.2881 -3.812820 2.223937 
1 1 1  -14    3   41 o   10.420   0.8232  109.744   17.154  109.744   17.154   0.0000   0.0000   10.420   0.8232  ?   ?       ?      ? 
1 1 1  -14    3   42 o   10.417   0.8350  109.870   17.397  109.870   17.397   0.0000   0.0000   10.417   0.8350  ?   ?       ?      ? 
1 1 1  -14    3   43 o   7.5980   1.0130   61.697   14.987   52.941   21.455   70.039   20.944   6.9676   1.5765   8.2284   1.2727 -1.260789 2.026060 
1 1 1  -14    3   44 o   23.793   0.5936  577.288   26.884  571.690   45.473  580.296   33.333   23.640   0.9618   23.946   0.6960 -0.3057137 1.187199 
1 1 1  -14    3   45 o   12.647   0.6696  168.136   16.000  150.559   26.669  178.021   19.999   12.060   1.1057   13.234   0.7556 -1.174419 1.339220 
1 1 1  -14    3   46 o   3.0997   0.9224   1.9904   9.7531   5.5631   14.368  -1.0626   13.282   3.3376   1.3620   2.8618   1.2443 0.4757421 1.844818 
1 1 1  -14    3   47 o   16.437   0.5120  275.932   16.801  259.594   23.909  291.869   23.615   15.944   0.7498   16.930   0.6974 -0.9857779 1.023992 
1 1 1  -14    3   48 o   7.4682   0.9754   71.827   13.059   33.486   21.620   93.850   16.385   5.4060   1.7511   9.5303   0.8596 -4.124269 1.950763 
1 1 1  -14    3   49 o   12.014   0.6538  153.874   15.014  141.642   24.560  161.173   18.971   11.535   1.0645   12.492   0.7593 -0.9567795 1.307589 
1 1 1  -14    3   50 o   9.7000   0.7261  101.262   13.596   96.533   21.946  104.208   17.320   9.4279   1.1639   9.9722   0.8684 -0.5442553 1.452159 
1 1 1  -14    3   51 o   2.9636   0.9131   0.7238   10.261  -5.5608   16.177   4.9542   13.273   2.8402   1.2935   3.0870   1.2890 -0.2467856 1.826140 
1 1 1  -14    3   52 o   4.4200   1.0560   22.087   11.134   32.695   17.581   14.985   14.386   5.0816   1.5708   3.7585   1.4118 1.323043 2.111963 
1 1 1  -14    4    1 o   12.886   0.4996  166.283   12.859  177.270   18.269  155.493   18.104   13.309   0.6863   12.464   0.7263 0.8448601 0.9992497 
1 1 1  -14    4    2 o   56.521   0.7188  3200.38   81.249  3142.23  114.607  3259.13  115.203   56.004   1.0232   57.038   1.0099 -1.033611 1.437639 
1 1 1  -14    4    3 f   5.9415   0.7386   36.325   8.4990   41.417   11.847   30.926   12.200   6.4309   0.9211   5.4521   1.1547 0.9787879 1.477103 
1 1 1  -14    4    4 o   87.302   1.0097  7648.77  176.290  7596.40  249.098  7701.31  249.526   87.002   1.4316   87.602   1.4242 -0.6003647 2.019332 
1 1 1  -14    4    5 o   39.580   0.5704  1568.40   45.145  1539.42   63.728  1597.59   63.962   39.213   0.8126   39.948   0.8006 -0.7346611 1.140706 
1 1 1  -14    4    6 o   89.595   1.2812  8163.49  215.160  7805.06  372.387  8343.10  263.616   88.011   2.1156   91.178   1.4456 -3.167152 2.562302 
1 1 1  -14    4    7 f   15.143   0.5374  225.093   15.599  244.835   26.599  214.743   19.259   15.638   0.8505   14.649   0.6573 0.9889355 1.074898 
1 1 1  -14    4    8 o   53.740   0.8418  2921.61   85.065  2813.95  146.695  2976.16  104.411   52.965   1.3848   54.514   0.9577 -1.548710 1.683693 
1 1 1  -14    4    9 o   49.664   0.7897  2481.94   73.961  2438.66  127.481  2503.90   90.806   49.320   1.2924   50.008   0.9079 -0.6875992 1.579423 
1 1 1  -14    4   10 o   78.757   1.1287  6269.60  167.176  6096.43  288.863  6356.81  204.995   77.883   1.8545   79.632   1.2871 -1.749886 2.257390 
1 1 1  -14    4   11 o   38.762   0.6578  1495.08   48.418  1533.89   83.186  1475.19   59.543   39.133   1.0629   38.391   0.7755 0.7412300 1.315697 
1 1 1  -14    4   12 o   37.643   0.6474  1413.51   46.265  1435.35   79.311  1402.24   56.960   37.855   1.0476   37.431   0.7609 0.4249153 1.294719 
1 1 1  -14    4   13 o   24.993   0.6267  626.282   31.211  559.912   43.848  694.441   44.435   23.648   0.9271   26.339   0.8435 -2.690918 1.253423 
1 1 1  -14    4   14 o   30.431   0.6719  926.619   40.894  926.619   40.894   0.0000   0.0000   30.431   0.6719  ?   ?       ?      ? 
1 1 1  -14    4   15 o   20.968   0.6060  439.887   25.414  439.887   25.414   0.0000   0.0000   20.968   0.6060  ?   ?       ?      ? 
1 1 1  -14    4   16 o   25.639   0.6300  657.796   32.305  657.796   32.305   0.0000   0.0000   25.639   0.6300  ?   ?       ?      ? 
1 1 1  -14    4   17 o   32.397   0.6875  1050.46   44.546  1050.46   44.546   0.0000   0.0000   32.397   0.6875  ?   ?       ?      ? 
1 1 1  -14    4   18 o   54.332   0.9443  2956.53  102.617  2956.53  102.617   0.0000   0.0000   54.332   0.9443  ?   ?       ?      ? 
1 1 1  -14    4   19 o   57.208   0.8617  3296.99   92.712  3235.89  160.597  3327.53  113.544   56.782   1.4142   57.634   0.9850 -0.8521881 1.723415 
1 1 1  -14    4   20 o   30.181   0.5927  917.446   33.663  896.714   58.191  927.873   41.269   29.915   0.9726   30.446   0.6777 -0.5309658 1.185444 
1 1 1  -14    4   21 o   34.913   0.6286  1225.69   41.270  1207.48   71.577  1234.76   50.512   34.708   1.0311   35.119   0.7192 -0.4110641 1.257147 
1 1 1  -14    4   22 o   14.138   0.5596  201.160   14.894  197.315   25.750  203.092   18.258   14.032   0.9175   14.244   0.6409 -0.2114849 1.119182 
1 1 1  -14    4   23 o   21.472   0.4384  461.541   18.825  465.987   26.513  457.020   26.735   21.576   0.6144   21.367   0.6256 0.2089977 0.8768489 
1 1 1  -14    4   24 o   45.464   0.5938  2071.59   53.990  2041.73   76.216  2101.67   76.493   45.135   0.8443   45.794   0.8352 -0.6587944 1.187601 
1 1 1  -14    4   25 o   41.288   0.5602  1708.92   46.256  1715.68   65.300  1702.11   65.532   41.371   0.7892   41.206   0.7952 0.1645927 1.120334 
1 1 1  -14    4   26 f   19.121   0.4437  366.187   16.968  359.043   23.883  373.466   24.110   18.932   0.6308   19.309   0.6243 -0.3768539 0.8874762 
1 1 1  -14    4   27 o   35.710   0.5202  1278.99   37.138  1234.41   52.475  1323.73   52.569   35.085   0.7478   36.335   0.7234 -1.250370 1.040443 
1 1 1  -14    4   28 o   6.3897   0.7329   41.643   9.1446   45.683   13.134   37.842   12.740   6.7404   0.9743   6.0390   1.0951 0.7013340 1.465775 
1 1 1  -14    4   29 o   7.4238   0.6404   55.831   9.3867   45.437   13.233   66.355   13.317   6.7195   0.9847   8.1281   0.8192 -1.408611 1.280883 
1 1 1  -14    4   30 o   30.941   0.4919  960.625   30.425  924.590   42.952  996.914   43.103   30.357   0.7074   31.525   0.6836 -1.168388 0.9837783 
1 1 1  -14    4   31 o   3.8511   0.9210   13.373   8.5924   18.734   12.554   8.6472   11.786   4.3033   1.3268   3.3988   1.2776 0.9045303 1.841914 
1 1 1  -14    4   32 o   19.671   0.4522  388.415   17.785  377.934   25.240  398.752   25.065   19.406   0.6503   19.936   0.6287 -0.5296440 0.9044903 
1 1 1  -14    4   33 o   40.404   0.5633  1640.59   45.516  1623.17   64.304  1658.08   64.436   40.188   0.8000   40.620   0.7932 -0.4316025 1.126562 
1 1 1  -14    4   34 o   30.526   0.4979  936.403   30.396  942.901   43.019  929.925   42.953   30.632   0.7022   30.419   0.7060 0.2123260 0.9957623 
1 1 1  -14    4   35 o   23.797   0.4661  568.903   22.183  563.485   31.448  574.267   31.294   23.683   0.6639   23.910   0.6544 -0.2270660 0.9322237 
1 1 1  -14    4   36 o   23.051   0.4704  533.932   21.684  539.798   30.753  528.131   30.580   23.177   0.6634   22.925   0.6670 0.2524300 0.9407197 
1 1 1  -14    4   37 o   30.536   0.5034  937.897   30.739  926.030   43.482  949.753   43.462   30.342   0.7165   30.730   0.7072 -0.3885174 1.006722 
1 1 1  -14    4   38 o   17.406   0.6124  311.712   19.599  290.166   34.876  321.657   23.695   16.926   1.0303   17.887   0.6623 -0.9616070 1.224799 
1 1 1  -14    4   39 o   10.609   0.7400  111.485   14.426  121.080   26.694  107.526   17.145   10.896   1.2250   10.322   0.8305 0.5733128 1.479954 
1 1 1  -14    4   40 o   25.148   0.6090  638.720   28.576  641.224   50.493  637.541   34.662   25.134   1.0045   25.161   0.6888 -0.2657318E-01 1.217946 
1 1 1  -14    4   41 o   14.843   0.9772  223.707   29.010  223.707   29.010   0.0000   0.0000   14.843   0.9772  ?   ?       ?      ? 
1 1 1  -14    4   42 o   7.9094   1.2957   64.462   20.496   64.462   20.496   0.0000   0.0000   7.9094   1.2957  ?   ?       ?      ? 
1 1 1  -14    4   43 o   7.4999   1.4825   60.759   21.449   60.759   21.449   0.0000   0.0000   7.4999   1.4825  ?   ?       ?      ? 
1 1 1  -14    4   44 o   7.6311   0.8992   60.012   12.951   67.008   21.667   56.122   16.155   7.8814   1.4271   7.3808   1.0944 0.5005703 1.798438 
1 1 1  -14    4   45 o   11.527   0.6742  133.355   14.994  148.142   25.240  125.292   18.639   11.976   1.0538   11.078   0.8413 0.8980465 1.348402 
1 1 1  -14    4   46 o   4.3730   1.0774   16.370   11.453   29.434   19.233   9.1921   14.257   5.1893   1.6486   3.5566   1.3877 1.632619 2.154872 
1 1 1  -14    4   47 f   6.9658   0.9626   53.898   12.548   48.936   20.864   56.709   15.705   6.5600   1.6037   7.3717   1.0652 -0.8117580 1.925262 
1 1 1  -14    4   48 o   7.4697   0.9141   61.783   12.648   57.724   21.012   64.090   15.840   7.1174   1.5222   7.8220   1.0125 -0.7045622 1.828159 
1 1 1  -14    4   49 o   12.154   0.5584  153.647   13.493  136.324   19.208  170.523   18.959   11.447   0.8390   12.860   0.7371 -1.412563 1.116816 
1 1 1  -14    4   50 o   7.8920   0.7521   67.908   11.253   50.403   15.661   86.591   16.180   6.7100   1.2116   9.0740   0.8915 -2.363971 1.504245 
1 1 1  -14    4   51 o   8.1608   0.7574   73.006   12.141   69.128   18.645   75.860   15.997   7.9003   1.1800   8.4213   0.9498 -0.5210109 1.514790 
1 1 1  -14    4   52 o   4.7341   1.0543   28.029   11.232   24.066   17.413   30.854   14.699   4.4466   1.5704   5.0215   1.4072 -0.5749254 2.108661 
1 1 1  -14    5    1 o   25.193   0.4945  635.149   24.915  620.911   35.052  649.689   35.421   24.908   0.7036   25.479   0.6951 -0.5709209 0.9890887 
1 1 1  -14    5    2 o   50.169   0.6634  2520.68   66.566  2512.45   93.895  2528.99   94.385   50.087   0.9373   50.251   0.9391 -0.1644821 1.326853 
1 1 1  -14    5    3 f   70.144   0.8414  4931.96  118.033  4857.26  166.596  5007.26  167.254   69.609   1.1966   70.678   1.1832 -1.068565 1.682843 
1 1 1  -14    5    4 o   45.815   0.6229  2101.86   57.076  2120.06   80.512  2083.47   80.925   46.014   0.8749   45.615   0.8870 0.3996506 1.245878 
1 1 1  -14    5    5 o   62.121   0.9398  3885.10  110.000  3826.17  190.017  3914.80  134.902   61.734   1.5390   62.508   1.0791 -0.7733650 1.879603 
1 1 1  -14    5    6 o   68.611   1.0113  4735.73  130.732  4685.70  226.102  4760.85  160.232   68.300   1.6552   68.923   1.1624 -0.6232834 2.022602 
1 1 1  -14    5    7 o   34.074   0.6463  1174.23   41.426  1127.68   71.333  1197.93   50.887   33.551   1.0630   34.596   0.7354 -1.045265 1.292645 
1 1 1  -14    5    8 o   8.0007   0.6908   66.245   10.314   57.853   17.550   70.673   12.748   7.5984   1.1549   8.4031   0.7585 -0.8046513 1.381682 
1 1 1  -14    5    9 o   43.219   0.7191  1876.33   58.685  1853.48  101.025  1887.97   72.097   43.008   1.1745   43.429   0.8301 -0.4204063 1.438190 
1 1 1  -14    5   10 o   27.798   0.5717  772.519   30.171  776.446   51.596  770.480   37.192   27.847   0.9264   27.748   0.6702 0.9889030E-01 1.143398 
1 1 1  -14    5   11 o   90.857   1.2648  8284.91  216.955  8321.76  375.055  8266.37  265.971   90.939   2.0621   90.776   1.4650 0.1628265 2.529539 
1 1 1  -14    5   12 o   90.842   1.2715  8322.20  217.609  8197.43  375.924  8385.07  266.867   90.256   2.0825   91.429   1.4594 -1.172798 2.543013 
1 1 1  -14    5   13 o   25.520   0.6441  652.622   32.811  662.620   45.227  641.513   47.673   25.728   0.8790   25.312   0.9417 0.4150982 1.288154 
1 1 1  -14    5   14 o   7.3990   0.8124   54.797   12.022   54.797   12.022   0.0000   0.0000   7.3990   0.8124  ?   ?       ?      ? 
1 1 1  -14    5   15 o   16.216   0.5979  263.118   19.390  263.118   19.390   0.0000   0.0000   16.216   0.5979  ?   ?       ?      ? 
1 1 1  -14    5   16 o   49.519   0.8849  2455.38   87.637  2455.38   87.637   0.0000   0.0000   49.519   0.8849  ?   ?       ?      ? 
1 1 1  -14    5   17 o  106.280   1.6781 11351.11  356.691 11351.11  356.691   0.0000   0.0000  106.280   1.6781  ?   ?       ?      ? 
1 1 1  -14    5   18 o   46.023   0.8422  2120.74   77.518  2120.74   77.518   0.0000   0.0000   46.023   0.8422  ?   ?       ?      ? 
1 1 1  -14    5   19 o   37.843   0.6583  1449.51   46.777  1390.34   80.799  1479.34   57.368   37.244   1.0847   38.441   0.7462 -1.196796 1.316579 
1 1 1  -14    5   20 o   53.116   0.8095  2826.33   81.092  2838.38  140.506  2820.30   99.299   53.176   1.3211   53.056   0.9358 0.1197548 1.618985 
1 1 1  -14    5   21 o   29.497   0.5820  869.429   32.410  877.575   56.116  865.352   39.701   29.593   0.9481   29.402   0.6751 0.1919060 1.163941 
1 1 1  -14    5   22 o   23.708   0.5341  550.486   24.055  602.064   41.876  525.083   29.388   24.514   0.8541   22.903   0.6416 1.611561 1.068241 
1 1 1  -14    5   23 o   38.291   0.6568  1470.39   47.433  1467.15   82.049  1472.02   58.131   38.245   1.0727   38.338   0.7581 -0.9288406E-01 1.313556 
1 1 1  -14    5   24 o   29.723   0.4770  884.832   28.358  879.546   39.948  890.201   40.262   29.634   0.6740   29.813   0.6752 -0.1788578 0.9540812 
1 1 1  -14    5   25 o   49.709   0.6321  2478.85   62.842  2453.52   88.750  2504.32   88.994   49.454   0.8973   49.964   0.8906 -0.5105476 1.264228 
1 1 1  -14    5   26 o   26.595   0.4608  708.735   24.502  687.922   34.603  729.662   34.698   26.203   0.6603   26.987   0.6429 -0.7846012 0.9215512 
1 1 1  -14    5   27 o   40.057   0.5529  1609.79   44.292  1613.88   62.531  1605.68   62.746   40.109   0.7795   40.006   0.7842 0.1027756 1.105723 
1 1 1  -14    5   28 o   26.266   0.4639  691.684   24.370  691.591   34.310  691.779   34.621   26.265   0.6532   26.268   0.6590 -0.2988815E-02 0.9278446 
1 1 1  -14    5   29 o   25.788   0.4614  666.924   23.794  656.769   33.574  677.171   33.726   25.591   0.6560   25.986   0.6489 -0.3952446 0.9227100 
1 1 1  -14    5   30 o   20.868   0.4507  436.700   18.804  423.959   26.549  449.524   26.635   20.562   0.6456   21.174   0.6290 -0.6123543 0.9013162 
1 1 1  -14    5   31 o   23.508   0.4576  554.437   21.511  561.084   30.421  547.790   30.422   23.650   0.6432   23.367   0.6510 0.2827473 0.9151021 
1 1 1  -14    5   32 o   31.892   0.5005  1021.31   31.921  1007.35   45.040  1035.40   45.247   31.672   0.7110   32.111   0.7045 -0.4391689 1.000968 
1 1 1  -14    5   33 o   11.525   0.5136  133.578   11.819  129.330   17.035  137.521   16.411   11.346   0.7507   11.704   0.7011 -0.3571711 1.027179 
1 1 1  -14    5   34 o   21.065   0.4600  445.665   19.381  450.538   27.387  440.776   27.431   21.181   0.6465   20.949   0.6547 0.2318459 0.9200983 
1 1 1  -14    5   35 o   14.440   0.4800  209.457   13.855  219.040   19.779  200.225   19.415   14.765   0.6698   14.115   0.6877 0.6501894 0.9600269 
1 1 1  -14    5   36 o   11.709   0.5167  137.918   12.097  135.089   17.097  140.755   17.119   11.588   0.7377   11.830   0.7235 -0.2418985 1.033307 
1 1 1  -14    5   37 o   9.1381   0.7598   78.592   12.997  102.105   23.983   68.817   15.464   10.022   1.1965   8.2540   0.9368 1.768332 1.519584 
1 1 1  -14    5   38 o   15.375   0.6215  236.058   17.674  245.566   32.029  231.895   21.193   15.569   1.0286   15.182   0.6980 0.3863096 1.243085 
1 1 1  -14    5   39 o   8.9016   0.8211   78.322   13.439   86.670   24.937   74.905   15.954   9.1977   1.3556   8.6056   0.9269 0.5920506 1.642214 
1 1 1  -14    5   40 o   9.5928   0.7138   92.928   13.275   91.346   16.762   95.592   21.743   9.5012   0.8821   9.6844   1.1226 -0.1831455 1.427691 
1 1 1  -14    5   41 o   4.2335   1.6162   13.620   19.040   13.620   19.040   0.0000   0.0000   4.2335   1.6162  ?   ?       ?      ? 
1 1 1  -14    5   42 o   13.849   0.9739  195.161   26.976  195.161   26.976   0.0000   0.0000   13.849   0.9739  ?   ?       ?      ? 
1 1 1  -14    5   43 o   11.585   0.8441  139.436   19.259  144.215   25.412  132.988   29.519   11.855   1.0717   11.316   1.3044 0.5398264 1.688196 
1 1 1  -14    5   44 o   24.407   0.5946  606.693   27.631  605.775   46.804  607.185   34.234   24.325   0.9620   24.488   0.6990 -0.1627598 1.189169 
1 1 1  -14    5   45 o   14.555   0.6280  218.982   17.378  209.986   29.190  223.922   21.629   14.265   1.0231   14.844   0.7285 -0.5793266 1.255994 
1 1 1  -14    5   46 f   26.824   0.6140  743.588   31.229  719.049   52.859  756.746   38.706   26.370   1.0023   27.277   0.7095 -0.9073162 1.227972 
1 1 1  -14    5   47 o   12.486   0.5552  159.674   13.855  167.653   19.740  151.926   19.452   12.799   0.7711   12.174   0.7989 0.6253309 1.110383 
1 1 1  -14    5   48 o   9.0604   0.6478   85.499   11.729   83.147   16.782   87.744   16.398   8.9293   0.9397   9.1915   0.8920 -0.2621870 1.295695 
1 1 1  -14    5   49 o   5.6314   0.9357   36.156   10.409   30.677   14.650   41.743   14.793   5.1639   1.3884   6.0989   1.2547 -0.9349546 1.871338 
1 1 1  -14    5   50 o   5.6422   0.9360   36.738   10.387   34.367   14.611   39.162   14.771   5.4412   1.3492   5.8433   1.2977 -0.4021759 1.872024 
1 1 1  -14    5   51 o   8.7009   0.7293   81.708   12.573   84.628   19.242   79.532   16.609   8.7939   1.0940   8.6079   0.9647 0.1859665 1.458634 
1 1 1  -14    5   52 o   3.2421   0.9404   5.9249   10.553  -8.1377   17.007   14.730   13.458   2.7804   1.2880   3.7038   1.3705 -0.9234452 1.880736 
1 1 1  -14    6    1 o   19.430   0.4854  378.016   18.851  389.212   26.506  366.558   26.814   19.721   0.6720   19.138   0.7005 0.5831432 0.9707496 
1 1 1  -14    6    2 o   53.213   0.6896  2835.94   73.385  2781.15  103.478  2891.37  104.089   52.696   0.9818   53.731   0.9686 -1.035152 1.379209 
1 1 1  -14    6    3 f   70.362   0.8441  4962.22  118.783  4982.08  167.642  4942.20  168.330   70.504   1.1889   70.220   1.1986 0.2840118 1.688214 
1 1 1  -14    6    4 o   43.966   0.7432  1934.74   61.763  1941.57  106.520  1931.28   75.807   44.012   1.2101   43.920   0.8630 0.9173965E-01 1.486332 
1 1 1  -14    6    5 o   81.146   1.1649  6639.01  177.956  6533.12  307.776  6692.18  218.110   80.599   1.9093   81.692   1.3349 -1.093307 2.329703 
1 1 1  -14    6    6 o   36.484   0.6599  1326.70   45.599  1352.06   78.631  1313.85   55.971   36.738   1.0701   36.231   0.7724 0.5077629 1.319798 
1 1 1  -14    6    7 o   25.255   0.5740  637.756   27.434  640.487   47.214  636.364   33.708   25.291   0.9334   25.218   0.6683 0.7360649E-01 1.148009 
1 1 1  -14    6    8 o   77.453   1.1058  6015.81  161.680  6034.71  279.506  6006.30  198.205   77.499   1.8033   77.407   1.2803 0.9149170E-01 2.211551 
1 1 1  -14    6    9 o   13.041   0.5448  167.039   13.619  181.176   23.204  159.609   16.821   13.453   0.8624   12.630   0.6659 0.8232832 1.089620 
1 1 1  -14    6   10 o   95.370   1.3220  9126.32  238.086  9190.74  411.655  9093.95  291.851   95.542   2.1543   95.197   1.5329 0.3444824 2.644011 
1 1 1  -14    6   11 o   32.562   0.6068  1056.85   37.524  1075.99   64.321  1046.98   46.202   32.779   0.9811   32.345   0.7142 0.4343033 1.213535 
1 1 1  -14    6   12 o   14.902   0.5268  225.494   14.959  211.229   24.910  233.540   18.708   14.526   0.8574   15.278   0.6123 -0.7517843 1.053558 
1 1 1  -14    6   13 o   15.154   0.5747  240.051   15.630  254.865   18.733  206.111   28.355   15.961   0.5869   14.347   0.9882 1.613965 1.149342 
1 1 1  -14    6   14 o   10.403   0.6757  108.299   14.058  108.299   14.058   0.0000   0.0000   10.403   0.6757  ?   ?       ?      ? 
1 1 1  -14    6   15 o   54.158   0.9471  2937.52  102.590  2937.52  102.590   0.0000   0.0000   54.158   0.9471  ?   ?       ?      ? 
1 1 1  -14    6   16 o   18.344   0.6036  336.719   22.145  336.719   22.145   0.0000   0.0000   18.344   0.6036  ?   ?       ?      ? 
1 1 1  -14    6   17 o   72.515   1.1915  5271.22  172.805  5271.22  172.805   0.0000   0.0000   72.515   1.1915  ?   ?       ?      ? 
1 1 1  -14    6   18 o   54.872   0.8186  2999.77   84.924  2962.31  103.992  3074.77  147.145   54.382   0.9561   55.362   1.3289 -0.9797974 1.637151 
1 1 1  -14    6   19 o   25.611   0.5531  656.070   26.652  654.679   32.553  658.899   46.415   25.576   0.6364   25.647   0.9049 -0.7113838E-01 1.106275 
1 1 1  -14    6   20 o   86.970   1.2220  7633.86  200.052  7552.43  346.493  7674.57  245.015   86.524   2.0023   87.416   1.4014 -0.8921127 2.444017 
1 1 1  -14    6   21 o   55.376   0.8423  3091.56   87.727  3033.94  151.926  3120.39  107.451   54.954   1.3823   55.798   0.9629 -0.8436279 1.684590 
1 1 1  -14    6   22 o   14.409   0.5651  211.124   15.269  198.713   26.305  217.430   18.752   14.081   0.9341   14.738   0.6362 -0.6571035 1.130136 
1 1 1  -14    6   23 o   52.254   0.7963  2726.71   78.668  2783.08  136.169  2698.47   96.379   52.626   1.2937   51.881   0.9288 0.7450027 1.592628 
1 1 1  -14    6   24 o   29.467   0.4742  869.702   27.945  856.670   39.370  882.936   39.673   29.244   0.6731   29.689   0.6681 -0.4453068 0.9484304 
1 1 1  -14    6   25 o   17.836   0.4424  318.608   15.775  306.961   22.171  330.549   22.449   17.506   0.6332   18.167   0.6179 -0.6608715 0.8847287 
1 1 1  -14    6   26 o   48.415   0.6223  2352.68   60.257  2378.52   85.156  2326.76   85.278   48.682   0.8746   48.147   0.8856 0.5347672 1.244680 
1 1 1  -14    6   27 o   31.341   0.4915  984.877   30.804  965.230   43.437  1004.76   43.692   31.026   0.7000   31.656   0.6901 -0.6300926 0.9829868 
1 1 1  -14    6   28 o   23.527   0.4537  554.954   21.346  567.895   30.264  542.141   30.113   23.801   0.6358   23.254   0.6475 0.5470352 0.9074499 
1 1 1  -14    6   29 o   25.489   0.4622  651.573   23.554  632.558   33.214  670.810   33.407   25.114   0.6613   25.864   0.6458 -0.7499390 0.9243317 
1 1 1  -14    6   30 o   38.662   0.5458  1500.85   42.206  1510.82   59.622  1490.84   59.754   38.792   0.7685   38.533   0.7754 0.2586441 1.091679 
1 1 1  -14    6   31 o   21.126   0.4531  448.268   19.104  412.935   26.940  484.012   27.096   20.285   0.6640   21.967   0.6167 -1.681847 0.9062638 
1 1 1  -14    6   32 o   9.0708   0.5645   82.819   10.218   76.612   14.457   89.015   14.444   8.7290   0.8281   9.4127   0.7673 -0.6837168 1.128904 
1 1 1  -14    6   33 o   43.297   0.5874  1886.12   50.861  1869.72   71.898  1902.54   71.958   43.107   0.8339   43.486   0.8274 -0.3788719 1.174736 
1 1 1  -14    6   34 o   22.848   0.4644  524.325   21.221  527.343   30.099  521.342   29.923   22.914   0.6568   22.783   0.6567 0.1307487 0.9287821 
1 1 1  -14    6   35 o   9.8980   0.5644   98.919   11.095   84.667   15.555  113.679   15.830   9.1659   0.8485   10.630   0.7446 -1.464330 1.128899 
1 1 1  -14    6   36 o   6.2393   0.8348   40.752   10.099   30.937   14.260   50.625   14.303   5.4038   1.3288   7.0748   1.0108 -1.670998 1.669543 
1 1 1  -14    6   37 o   10.062   0.7950  101.990   15.999   0.0000   0.0000  101.990   15.999  ?   ?    10.062   0.7950      ?      ? 
1 1 1  -14    6   38 o   21.232   0.6687  453.414   28.394   0.0000   0.0000  453.414   28.394  ?   ?    21.232   0.6687      ?      ? 
1 1 1  -14    6   39 o   31.519   0.7271  1000.58   45.838   0.0000   0.0000  1000.58   45.838  ?   ?    31.519   0.7271      ?      ? 
1 1 1  -14    6   40 o   19.990   0.6473  405.159   25.850  384.231   36.627  425.928   36.488   19.468   0.9407   20.512   0.8894 -1.043913 1.294576 
1 1 1  -14    6   41 o   14.724   0.6785  220.864   19.886  197.010   28.166  244.573   28.081   13.916   1.0120   15.532   0.9040 -1.615877 1.356976 
1 1 1  -14    6   42 o   3.5833   1.3995   8.5749   14.514   8.5749   14.514   0.0000   0.0000   3.5833   1.3995  ?   ?       ?      ? 
1 1 1  -14    6   43 o   5.5487   1.0151   38.033   12.672   50.358   14.783   3.8815   24.608   7.0053   1.0551   4.0921   1.7346 2.913163 2.030289 
1 1 1  -14    6   44 o   13.816   0.7766  196.689   21.254  195.034   28.142  198.885   32.427   13.778   1.0213   13.855   1.1702 -0.7752895E-01 1.553205 
1 1 1  -14    6   45 o   7.5409   0.9183   61.481   12.775   58.262   21.519   63.232   15.875   7.2548   1.5312   7.8269   1.0141 -0.5720119 1.836547 
1 1 1  -14    6   46 o   15.287   0.6051  235.128   17.819  256.447   30.004  223.512   22.148   15.767   0.9515   14.807   0.7479 0.9603252 1.210231 
1 1 1  -14    6   47 o   11.790   0.5614  142.542   13.231  136.554   18.543  148.751   18.885   11.535   0.8038   12.046   0.7838 -0.5117216 1.122718 
1 1 1  -14    6   48 o   4.7908   0.9936   25.954   10.245   21.512   14.600   30.264   14.381   4.4186   1.4395   5.1629   1.3700 -0.7443638 1.987261 
1 1 1  -14    6   49 o   5.6417   0.8810   35.711   10.571   58.416   15.247   14.695   14.669   7.4155   1.0280   3.8679   1.4309 3.547593 1.761926 
1 1 1  -14    6   50 o   9.5212   0.6668   98.448   12.358   78.847   18.220  115.150   16.818   8.5454   1.0661   10.497   0.8011 -1.951664 1.333501 
1 1 1  -14    6   51 o   11.474   0.6280  140.317   14.257  138.479   21.684  141.716   18.922   11.354   0.9549   11.595   0.8160 -0.2404203 1.256053 
1 1 1  -14    7    1 o   51.765   0.8439  2704.91   82.138  2627.26  141.978  2743.97  100.700   51.184   1.3870   52.347   0.9619 -1.163345 1.687835 
1 1 1  -14    7    2 o  129.382   1.7715 16908.83  431.942 16858.66  747.596 16933.97  529.213  129.035   2.8969  129.729   2.0397 -0.6930847 3.542904 
1 1 1  -14    7    3 o  114.668   1.5863 13275.10  342.637 13163.87  592.896 13330.88  419.845  114.162   2.5967  115.175   1.8226 -1.013016 3.172552 
1 1 1  -14    7    4 o   95.978   1.3487  9264.80  244.102  9251.23  422.354  9271.60  299.119   95.839   2.2035   96.117   1.5560 -0.2778320 2.697483 
1 1 1  -14    7    5 o   48.225   0.7772  2313.30   71.025  2381.27  122.614  2278.97   87.132   48.742   1.2578   47.709   0.9132 1.032215 1.554317 
1 1 1  -14    7    6 o   35.382   0.6638  1265.51   44.231  1217.45   76.022  1290.10   54.383   34.862   1.0903   35.903   0.7574 -1.041264 1.327573 
1 1 1  -14    7    7 o   44.323   0.7255  1950.63   60.986  2020.49  105.284  1915.35   74.816   44.905   1.1723   43.741   0.8552 1.163410 1.451094 
1 1 1  -14    7    8 o   58.174   0.8715  3360.97   96.130  3487.93  166.067  3297.00  117.890   58.972   1.4080   57.375   1.0274 1.597656 1.742976 
1 1 1  -14    7    9 o   37.696   0.6629  1424.32   47.290  1418.32   81.228  1427.40   58.163   37.628   1.0793   37.764   0.7701 -0.1360817 1.325895 
1 1 1  -14    7   10 o   36.916   0.6422  1349.43   45.169  1413.29   77.425  1316.48   55.614   37.565   1.0306   36.268   0.7667 1.296940 1.284476 
1 1 1  -14    7   11 o   56.534   0.8534  3201.49   91.217  3206.17  157.185  3199.12  112.006   56.547   1.3899   56.522   0.9908 0.2474976E-01 1.706889 
1 1 1  -14    7   12 o   82.167   1.1725  6806.35  180.691  6860.94  220.652  6695.20  314.825   82.726   1.3336   81.609   1.9289 1.117638 2.345018 
1 1 1  -14    7   13 o   41.589   0.7126  1752.11   55.026  1786.94   66.792  1678.54   97.079   42.252   0.7904   40.926   1.1860 1.326283 1.425284 
1 1 1  -14    7   14 o   98.192   1.3368  9595.55  248.162  9388.86  303.272 10014.40  431.726   96.699   1.5681   99.685   2.1655 -2.985886 2.673610 
1 1 1  -14    7   15 o   32.557   0.6927  1060.85   45.102  1060.85   45.102   0.0000   0.0000   32.557   0.6927  ?   ?       ?      ? 
1 1 1  -14    7   16 o  103.725   1.6404 10809.10  340.293 10809.10  340.293   0.0000   0.0000  103.725   1.6404  ?   ?       ?      ? 
1 1 1  -14    7   17 o  112.658   1.5429 12815.98  327.432 12852.06  401.088 12743.90  566.939  113.054   1.7739  112.261   2.5251 0.7934494 3.085890 
1 1 1  -14    7   18 o   76.144   1.0776  5819.00  154.745  5806.83  189.508  5843.36  268.069   76.084   1.2454   76.204   1.7589 -0.1207809 2.155151 
1 1 1  -14    7   19 o   29.745   0.5903  901.419   32.710  930.029   39.949  843.226   56.975   30.482   0.6553   29.008   0.9821 1.474194 1.180614 
1 1 1  -14    7   20 f   41.891   0.6973  1770.68   54.865  1723.86   95.096  1794.04   67.171   41.457   1.1469   42.325   0.7935 -0.8688660 1.394674 
1 1 1  -14    7   21 o   11.577   0.6019  134.096   13.175  134.798   22.719  133.740   16.173   11.596   0.9796   11.557   0.6997 0.3873444E-01 1.203792 
1 1 1  -14    7   22 o   47.289   0.7513  2254.75   66.853  2207.65  115.597  2278.43   81.948   46.891   1.2326   47.686   0.8592 -0.7950401 1.502540 
1 1 1  -14    7   23 o   24.090   0.5514  584.245   24.981  573.534   43.276  589.598   30.593   23.915   0.9048   24.265   0.6304 -0.3499413 1.102722 
1 1 1  -14    7   24 f   15.834   0.5510  254.502   16.426  241.645   28.140  261.146   20.230   15.520   0.9066   16.148   0.6264 -0.6277056 1.101957 
1 1 1  -14    7   25 o   31.787   0.4914  1012.77   31.235  1029.59   43.965  995.634   44.383   32.054   0.6858   31.520   0.7041 0.5346985 0.9828565 
1 1 1  -14    7   26 o   59.238   0.7222  3528.88   85.511  3373.80  120.683  3685.25  121.182   57.924   1.0417   60.551   1.0007 -2.627541 1.444474 
1 1 1  -14    7   27 o   56.987   0.7017  3266.26   79.981  3263.96  112.946  3268.56  113.276   56.968   0.9913   57.007   0.9935 -0.3942871E-01 1.403492 
1 1 1  -14    7   28 o   38.387   0.5415  1479.14   41.569  1462.39   58.597  1496.12   58.981   38.168   0.7676   38.606   0.7639 -0.4384499 1.082939 
1 1 1  -14    7   29 o   30.901   0.4902  957.891   30.296  947.402   42.775  968.451   42.916   30.731   0.6960   31.071   0.6906 -0.3402653 0.9804667 
1 1 1  -14    7   30 o   28.670   0.4796  824.677   27.497  810.531   38.749  839.028   39.027   28.422   0.6817   28.918   0.6748 -0.4962883 0.9591639 
1 1 1  -14    7   31 o   18.596   0.4517  347.036   16.798  350.737   23.719  343.313   23.793   18.696   0.6343   18.497   0.6432 0.1998081 0.9033375 
1 1 1  -14    7   32 o   49.247   0.6364  2440.53   62.681  2452.42   88.584  2428.61   88.705   49.368   0.8972   49.126   0.9028 0.2421074 1.272801 
1 1 1  -14    7   33 o   3.8969   0.8466   12.172   8.6620  -3.2781   12.258   27.582   12.242   2.6792   1.1793   5.1146   1.2148 -2.435457 1.693110 
1 1 1  -14    7   34 o   26.864   0.5766  726.274   29.440  727.739   50.168  725.504   36.359   26.856   0.9340   26.872   0.6765 -0.1575279E-01 1.153277 
1 1 1  -14    7   35 o   14.467   0.5749  211.836   15.863  207.279   26.664  214.332   19.735   14.329   0.9304   14.604   0.6757 -0.2742147 1.149872 
1 1 1  -14    7   36 o   21.042   0.6529  444.925   27.478   0.0000   0.0000  444.925   27.478  ?   ?    21.042   0.6529      ?      ? 
1 1 1  -14    7   37 o   8.2400   0.9146   68.571   15.073   0.0000   0.0000   68.571   15.073  ?   ?    8.2400   0.9146      ?      ? 
1 1 1  -14    7   38 o   15.573   0.6907  244.029   21.511   0.0000   0.0000  244.029   21.511  ?   ?    15.573   0.6907      ?      ? 
1 1 1  -14    7   39 o   4.9070   1.0556   23.436   13.636  -6.3331   21.940   42.175   17.407   3.5274   1.5640   6.2866   1.4182 -2.759213 2.111244 
1 1 1  -14    7   40 o   13.497   0.5986  179.509   15.825  162.464   20.086  207.411   25.698   12.684   0.7918   14.311   0.8978 -1.627532 1.197101 
1 1 1  -14    7   41 o   10.441   0.7048  114.023   14.107  124.098   18.091   98.389   22.536   11.076   0.8167   9.8065   1.1490 1.268977 1.409696 
1 1 1  -14    7   42 o   11.203   0.7783  132.102   15.531  136.792   18.415  120.548   28.903   11.622   0.7922   10.785   1.3400 0.8372231 1.556659 
1 1 1  -14    7   43 o   12.862   0.7019  161.827   16.796  149.894   20.021  190.175   30.857   12.143   0.8244   13.580   1.1362 -1.436068 1.403737 
1 1 1  -14    7   44 o   15.883   0.6545  255.204   18.973  250.935   22.543  265.576   35.136   15.731   0.7165   16.035   1.0956 -0.3042498 1.309100 
1 1 1  -14    7   45 o   4.5329   1.0678   21.547   11.566   14.485   18.205   26.328   14.978   4.1544   1.5817   4.9115   1.4349 -0.7570987 2.135566 
1 1 1  -14    7   46 o   14.048   0.6327  204.106   16.911  199.409   28.496  206.659   21.010   13.859   1.0280   14.236   0.7379 -0.3770628 1.265450 
1 1 1  -14    7   47 o   10.413   0.6906  108.044   13.884  131.405   23.641   95.745   17.153   11.202   1.0553   9.6241   0.8912 1.577505 1.381205 
1 1 1  -14    7   48 o   15.812   0.5198  257.539   16.423  245.075   23.224  270.006   23.227   15.418   0.7531   16.206   0.7166 -0.7882900 1.039596 
1 1 1  -14    7   49 o   10.829   0.5848  122.492   12.612  133.930   17.746  110.817   17.929   11.365   0.7807   10.294   0.8709 1.071677 1.169585 
1 1 1  -14    7   50 o   2.2285   0.7636 -22.2519   9.6914  -8.4669   16.105 -30.0780   12.135   2.7338   1.2618   1.7232   0.8604 1.010577 1.527249 
1 1 1  -14    7   51 o   5.4485   1.0198   34.238   11.410   50.206   18.101   23.709   14.699   6.4468   1.4402   4.4502   1.4441 1.996514 2.039530 
1 1 1  -14    8    1 o   45.385   0.7555  2031.03   65.179  2165.72  112.686  1963.31   79.901   46.487   1.2120   44.283   0.9022 2.204342 1.510920 
1 1 1  -14    8    2 o   58.801   0.8974  3443.53   99.944  3534.49  172.615  3397.65  122.581   59.360   1.4540   58.242   1.0523 1.117531 1.794847 
1 1 1  -14    8    3 o   54.879   0.8578  3010.84   89.032  3041.07  153.643  2995.55  109.243   55.067   1.3950   54.692   0.9987 0.3757133 1.715690 
1 1 1  -14    8    4 o   31.166   0.6367  977.806   37.417  956.273   64.425  988.767   45.964   30.899   1.0425   31.432   0.7312 -0.5333328 1.273353 
1 1 1  -14    8    5 o  110.755   1.5471 12460.49  321.630 12036.58  556.619 12672.97  394.078  109.189   2.5489  112.320   1.7543 -3.130249 3.094220 
1 1 1  -14    8    6 o   18.957   0.5620  360.363   20.183  357.559   34.551  361.815   24.866   18.898   0.9142   19.015   0.6538 -0.1178665 1.123918 
1 1 1  -14    8    7 o   74.148   1.0694  5511.56  149.704  5530.79  258.792  5501.89  183.529   74.204   1.7438   74.091   1.2385 0.1124496 2.138872 
1 1 1  -14    8    8 o   79.671   1.1360  6376.32  170.661  6356.05  295.220  6386.50  209.148   79.527   1.8561   79.816   1.3102 -0.2898026 2.271945 
1 1 1  -14    8    9 o   90.286   1.2693  8218.99  215.812  8097.36  373.156  8280.11  264.542   89.712   2.0797   90.859   1.4558 -1.147217 2.538622 
1 1 1  -14    8   10 o   50.418   0.7892  2547.11   75.256  2544.33  129.509  2548.53   92.470   50.383   1.2852   50.453   0.9164 -0.7023239E-01 1.578491 
1 1 1  -14    8   11 o   38.630   0.7759  1493.03   59.909  1432.76   83.108  1558.23   86.439   37.819   1.0988   39.440   1.0958 -1.621399 1.551803 
1 1 1  -14    8   12 o   42.848   0.7017  1809.17   56.505  1755.02   68.499  1924.50   99.961   41.871   0.8180   43.825   1.1405 -1.953579 1.403471 
1 1 1  -14    8   13 o   35.505   0.6574  1278.71   43.176  1306.51   52.276  1219.06   76.581   36.130   0.7235   34.880   1.0978 1.249939 1.314724 
1 1 1  -14    8   14 o   21.719   0.5478  469.537   22.104  465.077   26.644  479.381   39.589   21.558   0.6180   21.879   0.9047 -0.3207016 1.095614 
1 1 1  -14    8   15 o   42.710   0.8023  1826.17   68.532  1826.17   68.532   0.0000   0.0000   42.710   0.8023  ?   ?       ?      ? 
1 1 1  -14    8   16 f   41.391   0.7881  1715.04   65.237  1715.04   65.237   0.0000   0.0000   41.391   0.7881  ?   ?       ?      ? 
1 1 1  -14    8   17 o   64.379   0.9511  4205.06  114.800  4294.71  140.631  4026.01  198.753   65.460   1.0742   63.298   1.5700 2.161884 1.902279 
1 1 1  -14    8   18 o   19.843   0.5318  395.349   19.675  397.316   23.873  391.183   34.737   19.925   0.5991   19.762   0.8789 0.1631947 1.063644 
1 1 1  -14    8   19 o   11.587   0.6058  132.871   12.924  130.454   15.434  138.547   23.646   11.416   0.6760   11.757   1.0056 -0.3414774 1.211682 
1 1 1  -14    8   20 o   26.610   0.5591  710.791   27.938  713.820   34.118  704.628   48.671   26.704   0.6388   26.517   0.9177 0.1867714 1.118178 
1 1 1  -14    8   21 o   16.811   0.5390  282.635   17.049  284.193   29.695  281.869   20.824   16.841   0.8816   16.781   0.6205 0.6051064E-01 1.078069 
1 1 1  -14    8   22 o   54.728   0.8245  2992.14   85.338  3054.35  147.626  2960.92  104.583   55.117   1.3392   54.338   0.9623 0.7788124 1.649100 
1 1 1  -14    8   23 o   11.925   0.5880  146.017   13.259  131.502   22.176  154.093   16.541   11.447   0.9686   12.403   0.6668 -0.9559555 1.175979 
1 1 1  -14    8   24 o   62.473   0.9285  3951.85  109.132  3867.64  188.661  3994.20  133.787   61.894   1.5241   63.053   1.0609 -1.159317 1.856962 
1 1 1  -14    8   25 o   33.026   0.4989  1093.23   32.950  1087.44   46.336  1099.17   46.865   32.938   0.7034   33.115   0.7076 -0.1766510 0.9977380 
1 1 1  -14    8   26 o   18.774   0.4373  353.047   16.353  311.933   22.750  397.002   23.523   17.641   0.6448   19.906   0.5909 -2.264343 0.8745588 
1 1 1  -14    8   27 o   30.776   0.4900  949.953   30.159  949.969   42.684  949.938   42.619   30.776   0.6935   30.776   0.6924 0.3547668E-03 0.9799584 
1 1 1  -14    8   28 o   12.845   0.4883  166.261   12.480  156.146   18.246  175.153   17.109   12.473   0.7314   13.216   0.6473 -0.7424946 0.9766823 
1 1 1  -14    8   29 o   21.640   0.4507  469.565   19.506  472.059   27.543  467.057   27.627   21.698   0.6347   21.582   0.6400 0.1157417 0.9013838 
1 1 1  -14    8   30 o   11.430   0.6195  136.511   13.231  116.027   22.241  147.731   16.461   10.727   1.0367   12.133   0.6784 -1.406003 1.238921 
1 1 1  -14    8   31 o   7.1225   0.8440   52.485   10.928   51.379   19.128   53.021   13.315   6.9887   1.4170   7.2563   0.9175 -0.2676015 1.688054 
1 1 1  -14    8   32 o   32.285   0.6131  1050.08   37.517  1044.66   64.171  1052.89   46.243   32.190   0.9967   32.381   0.7141 -0.1903229 1.226127 
1 1 1  -14    8   33 o   10.752   0.6600  120.104   13.176  106.773   22.726  126.855   16.172   10.270   1.1065   11.234   0.7198 -0.9637718 1.319984 
1 1 1  -14    8   34 o   38.580   0.6706  1498.53   49.024  1515.50   84.222  1489.84   60.290   38.687   1.0885   38.473   0.7835 0.2135887 1.341185 
1 1 1  -14    8   35 o   12.172   0.5105  149.023   12.428  148.694   17.604  149.349   17.546   12.159   0.7239   12.186   0.7199 -0.2713585E-01 1.020980 
1 1 1  -14    8   36 o   24.442   0.6069  614.786   27.318  570.025   48.427  635.678   33.085   23.734   1.0202   25.150   0.6577 -1.416601 1.213865 
1 1 1  -14    8   37 o   20.277   0.5896  413.393   22.240  418.167   39.608  411.195   26.877   20.331   0.9741   20.223   0.6645 0.1079769 1.179129 
1 1 1  -14    8   38 o   16.962   0.6409  305.037   19.591  256.507   35.003  327.176   23.641   15.888   1.1015   18.037   0.6554 -2.148333 1.281739 
1 1 1  -14    8   39 o   28.133   0.5891  791.510   31.771  771.642   39.419  828.345   53.674   27.674   0.7122   28.593   0.9386 -0.9194241 1.178218 
1 1 1  -14    8   40 o   6.2025   0.9961   39.590   11.785   34.271   14.815   48.755   19.447   5.6645   1.3304   6.7406   1.4828 -1.076181 1.992167 
1 1 1  -14    8   41 o   13.134   0.6266  179.113   15.705  190.663   19.863  159.855   25.649   13.743   0.7227   12.525   1.0239 1.218192 1.253240 
1 1 1  -14    8   42 o   8.5989   0.9472   82.019   14.150   88.437   17.069   67.917   25.303   9.3193   0.9158   7.8786   1.6583 1.440740 1.894331 
1 1 1  -14    8   43 o   6.1001   1.1255   40.544   12.871   40.590   15.089   40.422   24.666   6.1448   1.2698   6.0554   1.8586 0.8937836E-01 2.250956 
1 1 1  -14    8   44 o   6.5580   1.0894   41.431   13.024   32.248   15.265   66.000   24.970   5.4255   1.3981   7.6905   1.6712 -2.265009 2.178858 
1 1 1  -14    8   45 o   16.758   0.6060  293.610   19.325  266.279   31.867  309.509   24.305   16.061   0.9921   17.455   0.6962 -1.393642 1.211981 
1 1 1  -14    8   46 o   14.482   0.6187  218.664   17.102  205.295   28.299  226.356   21.465   14.063   1.0062   14.900   0.7203 -0.8376331 1.237412 
1 1 1  -14    8   47 o   14.889   0.6224  232.041   17.467  220.946   29.765  237.868   21.571   14.526   1.0245   15.253   0.7071 -0.7266817 1.244862 
1 1 1  -14    8   48 o   10.556   0.5896  115.971   12.404  104.588   17.460  127.572   17.626   10.013   0.8718   11.098   0.7941 -1.084801 1.179272 
1 1 1  -14    8   49 o   11.391   0.5881  135.734   13.320  152.865   18.925  118.915   18.751   12.134   0.7798   10.649   0.8804 1.485624 1.176116 
1 1 1  -14    8   50 o   10.528   0.6602  119.677   13.616  108.376   20.786  128.171   18.021   10.010   1.0383   11.046   0.8157 -1.036700 1.320418 
1 1 1  -14    8   51 o   4.6435   1.0662   24.575   11.847   39.205   18.064   13.533   15.694   5.5714   1.5595   3.7157   1.4542 1.855673 2.132303 
1 1 1  -14    9    1 o   17.671   0.5993  313.837   19.876  308.979   34.607  316.228   24.280   17.565   0.9851   17.777   0.6829 -0.2113647 1.198661 
1 1 1  -14    9    2 o   43.383   0.7400  1870.22   60.862  1931.44  105.062  1839.30   74.666   43.902   1.1965   42.863   0.8710 1.038994 1.479975 
1 1 1  -14    9    3 o   69.469   1.0222  4834.10  134.147  4860.46  231.728  4820.81  164.517   69.576   1.6653   69.361   1.1859 0.2154160 2.044412 
1 1 1  -14    9    4 o   62.885   0.9454  3960.89  112.236  3976.47  194.066  3953.06  137.578   62.951   1.5414   62.819   1.0950 0.1319046 1.890787 
1 1 1  -14    9    5 o   20.330   0.5616  406.081   21.845  439.371   37.353  388.776   26.931   20.949   0.8915   19.711   0.6832 1.238413 1.123176 
1 1 1  -14    9    6 o   59.849   0.9128  3599.59  103.018  3562.81  177.884  3618.15  126.366   59.595   1.4924   60.104   1.0512 -0.5088615 1.825501 
1 1 1  -14    9    7 o   83.614   1.2011  7070.44  188.803  6868.57  326.358  7171.98  231.470   82.651   1.9743   84.577   1.3684 -1.925224 2.402168 
1 1 1  -14    9    8 o   24.856   0.5773  625.437   26.979  597.453   46.443  639.690   33.145   24.427   0.9506   25.284   0.6554 -0.8570881 1.154696 
1 1 1  -14    9    9 o   42.391   0.7207  1819.60   57.462  1739.98   98.842  1860.26   70.623   41.671   1.1860   43.110   0.8191 -1.438831 1.441343 
1 1 1  -14    9   10 o   36.112   0.6475  1309.87   44.279  1292.75   75.762  1318.75   54.570   35.925   1.0545   36.299   0.7517 -0.3744316 1.294946 
1 1 1  -14    9   11 o   67.191   0.9745  4484.41  123.298  4400.39  150.152  4658.35  216.047   66.267   1.1329   68.114   1.5859 -1.847298 1.949013 
1 1 1  -14    9   12 o   49.393   0.7943  2460.76   73.067  2489.15   88.731  2400.97  128.784   49.858   0.8898   48.928   1.3161 0.9300041 1.588657 
1 1 1  -14    9   13 o   57.040   0.8734  3276.42   93.082  3302.53  113.266  3222.09  163.367   57.419   0.9863   56.661   1.4416 0.7582779 1.746742 
1 1 1  -14    9   14 o   62.907   0.9279  3959.63  109.518  3941.94  133.355  3996.29  191.945   62.723   1.0630   63.090   1.5212 -0.3663101 1.855836 
1 1 1  -14    9   15 o   48.425   0.7625  2336.96   69.233  2313.34   84.126  2386.53  121.869   48.065   0.8751   48.786   1.2490 -0.7206001 1.525094 
1 1 1  -14    9   16 o   44.572   0.7120  1986.39   59.910  1977.84   73.387  2003.46  103.729   44.443   0.8256   44.701   1.1602 -0.2579765 1.424018 
1 1 1  -14    9   17 o   61.413   0.9043  3790.62  104.587  3802.27  128.063  3767.30  181.235   61.591   1.0396   61.234   1.4798 0.3566399 1.808523 
1 1 1  -14    9   18 f   56.333   0.8343  3158.78   88.884  3109.45  108.791  3257.83  154.149   55.703   0.9765   56.962   1.3531 -1.258255 1.668669 
1 1 1  -14    9   19 o   46.859   0.7331  2188.73   64.909  2162.98   79.440  2240.45  112.584   46.467   0.8548   47.252   1.1913 -0.7853737 1.466268 
1 1 1  -14    9   20 o   72.396   1.0271  5240.78  140.470  5182.48  171.948  5357.75  243.561   71.857   1.1965   72.935   1.6697 -1.078217 2.054118 
1 1 1  -14    9   21 o   27.403   0.5628  745.742   29.187  772.223   50.602  732.540   35.729   27.757   0.9115   27.049   0.6605 0.7076130 1.125659 
1 1 1  -14    9   22 o   45.119   0.7267  2047.46   61.798  2031.84  106.877  2055.30   75.745   44.961   1.1886   45.278   0.8364 -0.3172417 1.453373 
1 1 1  -14    9   23 o   5.2496   0.9650   26.467   9.8827   37.912   17.098   20.726   12.111   6.0132   1.4406   4.4859   1.2844 1.527293 1.930067 
1 1 1  -14    9   24 o   17.441   0.5524  314.269   17.955  278.476   30.762  332.763   22.112   16.656   0.9234   18.227   0.6066 -1.570908 1.104845 
1 1 1  -14    9   25 o   39.314   0.6816  1575.67   50.275  1486.22   86.537  1621.24   61.767   38.425   1.1261   40.203   0.7682 -1.777966 1.363130 
1 1 1  -14    9   26 o   3.7519   0.9582   8.6978   9.1949   20.662   15.703   2.4548   11.343   4.5917   1.4928   2.9121   1.2017 1.679566 1.916382 
1 1 1  -14    9   27 o   20.072   0.5300  399.050   20.289  421.915   34.768  387.242   24.985   20.492   0.8483   19.652   0.6357 0.8398457 1.060056 
1 1 1  -14    9   28 o   34.503   0.6329  1208.27   41.139  1161.81   70.618  1232.13   50.614   33.964   1.0396   35.041   0.7222 -1.076965 1.265827 
1 1 1  -14    9   29 o   13.897   0.5692  198.339   14.847  181.014   25.299  207.440   18.336   13.412   0.9432   14.382   0.6375 -0.9703436 1.138406 
1 1 1  -14    9   30 o   26.077   0.5802  696.400   28.369  646.634   48.679  721.993   34.909   25.331   0.9609   26.822   0.6507 -1.491072 1.160473 
1 1 1  -14    9   31 o   20.891   0.5426  435.777   21.637  447.344   36.762  429.646   26.764   21.089   0.8716   20.694   0.6466 0.3941212 1.085298 
1 1 1  -14    9   32 o   8.3928   0.6057   70.865   10.157   75.669   14.577   66.334   14.159   8.6700   0.8407   8.1156   0.8724 0.5544386 1.211488 
1 1 1  -14    9   33 o   11.880   0.5073  141.807   12.043  133.985   16.847  149.982   17.222   11.544   0.7297   12.216   0.7049 -0.6719360 1.014574 
1 1 1  -14    9   34 o   15.668   0.4731  246.923   14.811  257.452   20.835  236.169   21.058   16.008   0.6508   15.328   0.6869 0.6799765 0.9462026 
1 1 1  -14    9   35 o   27.569   0.4861  764.073   26.799  757.333   37.912  770.806   37.888   27.446   0.6907   27.691   0.6841 -0.2444382 0.9721305 
1 1 1  -14    9   36 o   15.276   0.6068  233.926   17.191  239.220   30.879  231.548   20.694   15.377   1.0041   15.176   0.6818 0.2009706 1.213698 
1 1 1  -14    9   37 o   16.848   0.5942  280.919   18.670  301.767   33.568  271.582   22.465   17.266   0.9721   16.430   0.6836 0.8361111 1.188400 
1 1 1  -14    9   38 o   32.242   0.6593  1068.01   39.404  1007.36   69.324  1096.97   47.894   31.481   1.1011   33.003   0.7256 -1.522051 1.318648 
1 1 1  -14    9   39 f   31.942   0.6229  1030.28   37.890  1025.07   46.870  1040.09   64.371   31.883   0.7350   32.000   1.0058 -0.1168251 1.245748 
1 1 1  -14    9   40 o   19.244   0.5873  383.730   21.340  404.971   26.600  345.369   35.747   20.050   0.6634   18.439   0.9693 1.610952 1.174584 
1 1 1  -14    9   41 o   12.448   0.6465  160.273   15.353  167.909   19.314  147.167   25.305   12.890   0.7492   12.005   1.0539 0.8840837 1.293075 
1 1 1  -14    9   42 o   8.5562   0.6934   75.778   11.700   63.594   16.918   86.947   16.198   7.8699   1.0749   9.2426   0.8762 -1.372739 1.386781 
1 1 1  -14    9   43 o   20.251   0.6375  422.999   23.597  429.622   28.299  407.884   42.751   20.602   0.6868   19.901   1.0741 0.7010841 1.274919 
1 1 1  -14    9   44 o   17.017   0.6410  291.368   20.106  282.879   23.999  311.354   36.824   16.687   0.7191   17.347   1.0614 -0.6602097 1.282064 
1 1 1  -14    9   45 o   8.0940   1.0468   67.641   16.218   47.662   20.678   99.570   26.141   6.5058   1.6003   9.6823   1.3499 -3.176454 2.093603 
1 1 1  -14    9   46 o   13.158   0.6361  180.675   16.076  170.908   26.287  186.510   20.319   12.809   1.0261   13.506   0.7522 -0.6975117 1.272278 
1 1 1  -14    9   47 o   3.1379   0.9261   1.8348   10.491 -15.4168   17.717   11.149   13.018   2.7170   1.2769   3.5588   1.3417 -0.8418338 1.852221 
1 1 1  -14    9   48 o   6.6087   0.8737   47.459   11.238   38.632   15.015   58.699   16.943   5.8317   1.3184   7.3857   1.1470 -1.553974 1.747489 
1 1 1  -14    9   49 o   8.8034   0.7680   83.079   13.477   89.964   20.092   77.447   18.171   9.1241   1.1010   8.4826   1.0711 0.6414890 1.536073 
1 1 1  -14    9   50 o   3.5996   1.0832   2.6901   13.383  -6.4164   16.609   19.550   22.599   2.8416   1.3005   4.3575   1.7325 -1.515836 2.166313 
1 1 1  -14    9   51 o   5.6062   1.2186   41.906   14.871   43.246   18.735   39.623   24.449   5.8338   1.5708   5.3785   1.8635 0.4552917 2.437212 
1 1 1  -14   10    1 o   78.865   1.1469  6266.23  170.238  6172.33  294.703  6313.26  208.554   78.371   1.8802   79.360   1.3140 -0.9896774 2.293827 
1 1 1  -14   10    2 o   77.604   1.1269  6045.88  164.959  6037.56  285.290  6050.06  202.185   77.518   1.8401   77.690   1.3012 -0.1717987 2.253736 
1 1 1  -14   10    3 o   46.608   0.7731  2172.00   68.170  2188.01  117.470  2163.87   83.708   46.725   1.2570   46.491   0.9003 0.2334824 1.546163 
1 1 1  -14   10    4 o   55.787   0.8663  3110.16   91.315  3145.08  157.906  3092.61  111.928   56.003   1.4098   55.572   1.0071 0.4313087 1.732541 
1 1 1  -14   10    5 o   35.339   0.6533  1235.71   43.851  1296.69   75.681  1204.89   53.802   35.981   1.0517   34.697   0.7753 1.284630 1.306568 
1 1 1  -14   10    6 o   95.439   1.3465  9211.11  241.661  8990.84  417.967  9321.71  296.187   94.491   2.2117   96.387   1.5364 -1.895775 2.692984 
1 1 1  -14   10    7 o   32.446   0.6241  1050.08   38.450  1066.18   65.883  1041.77   47.350   32.628   1.0096   32.264   0.7338 0.3641701 1.248111 
1 1 1  -14   10    8 o   40.976   0.6959  1672.86   54.015  1708.56   93.175  1654.80   66.291   41.294   1.1282   40.658   0.8152 0.6360054 1.391896 
1 1 1  -14   10    9 o   53.031   0.8317  2845.79   82.934  2737.42  142.966  2900.75  101.816   52.242   1.3683   53.820   0.9459 -1.578083 1.663428 
1 1 1  -14   10   10 o   39.071   0.6913  1529.56   50.242  1530.58   60.783  1527.36   89.271   39.103   0.7772   39.039   1.1434 0.6423950E-01 1.382512 
1 1 1  -14   10   11 o   61.216   0.8864  3663.37  102.680  3480.64  124.841  4045.45  180.523   58.940   1.0591   63.493   1.4216 -4.552998 1.772731 
1 1 1  -14   10   12 o   45.946   0.7475  2106.45   64.158  2090.98   77.756  2139.44  113.562   45.698   0.8508   46.193   1.2292 -0.4946823 1.494905 
1 1 1  -14   10   13 o   14.756   0.5893  226.135   15.627  237.753   18.686  199.106   28.501   15.414   0.6061   14.098   1.0108 1.316273 1.178598 
1 1 1  -14   10   14 o   6.3771   0.8340   41.920   9.5446   42.475   11.445   40.651   17.295   6.5129   0.8787   6.2413   1.4178 0.2715650 1.667987 
1 1 1  -14   10   15 o   62.133   0.9073  3833.79  106.112  3759.06  129.145  3989.07  186.163   61.243   1.0544   63.023   1.4770 -1.779026 1.814679 
1 1 1  -14   10   16 o   18.286   0.4375  335.424   15.962  349.760   22.141  319.907   23.034   18.695   0.5922   17.878   0.6442 0.8168716 0.8750259 
1 1 1  -14   10   17 o   10.314   0.6099  105.394   11.696  103.471   14.079  109.676   21.009   10.167   0.6924   10.461   1.0042 -0.2942438 1.219771 
1 1 1  -14   10   18 o   21.298   0.5179  442.548   20.883  419.901   25.395  489.849   36.702   20.482   0.6199   22.114   0.8298 -1.632143 1.035833 
1 1 1  -14   10   19 o   8.4796   0.6889   68.574   10.850   63.230   12.898   81.514   20.070   7.9450   0.8117   9.0142   1.1133 -1.069189 1.377740 
1 1 1  -14   10   20 o   45.255   0.7196  2044.94   61.408  2027.44   75.064  2080.34  106.776   44.984   0.8343   45.525   1.1727 -0.5409431 1.439219 
1 1 1  -14   10   21 o   25.013   0.5596  634.254   26.016  647.217   31.616  607.069   45.786   25.423   0.6218   24.602   0.9305 0.8215790 1.119160 
1 1 1  -14   10   22 o   23.832   0.5395  566.370   24.393  578.351   41.922  560.237   29.994   24.013   0.8729   23.651   0.6341 0.3623486 1.078903 
1 1 1  -14   10   23 o   10.395   0.6060  103.627   12.158  126.671   20.746   91.574   15.004   11.234   0.9234   9.5568   0.7850 1.677460 1.211943 
1 1 1  -14   10   24 o   18.727   0.5410  355.386   19.071  340.691   32.767  362.914   23.453   18.422   0.8894   19.032   0.6161 -0.6106491 1.081929 
1 1 1  -14   10   25 f   32.275   0.6204  1066.95   37.510  985.264   64.387  1108.92   46.151   31.295   1.0287   33.255   0.6939 -1.960066 1.240858 
1 1 1  -14   10   26 o   38.113   0.6626  1466.09   47.640  1444.06   82.070  1477.29   58.506   37.861   1.0838   38.365   0.7625 -0.5040855 1.325164 
1 1 1  -14   10   27 o   5.9094   0.9194   34.558   10.044   43.539   17.851   30.398   12.149   6.4316   1.4252   5.3873   1.1617 1.044305 1.838726 
1 1 1  -14   10   28 o   7.2221   0.6346   52.832   9.0780   60.615   12.758   44.850   12.920   7.7680   0.8212   6.6761   0.9676 1.091916 1.269109 
1 1 1  -14   10   29 o   15.550   0.4546  243.135   14.103  260.539   19.819  225.285   20.072   16.117   0.6148   14.983   0.6698 1.134212 0.9092209 
1 1 1  -14   10   30 o   32.149   0.5011  1037.76   32.216  1029.30   45.394  1046.35   45.729   32.016   0.7089   32.281   0.7083 -0.2642899 1.002132 
1 1 1  -14   10   31 o   32.846   0.5081  1083.34   33.374  1060.08   47.016  1106.97   47.381   32.489   0.7236   33.202   0.7135 -0.7127647 1.016208 
1 1 1  -14   10   32 o   21.288   0.4568  455.111   19.445  465.198   27.554  445.103   27.446   21.524   0.6401   21.052   0.6518 0.4716187 0.9135672 
1 1 1  -14   10   33 o   22.744   0.4622  519.654   21.024  527.896   29.754  511.435   29.711   22.925   0.6489   22.563   0.6584 0.3617401 0.9244490 
1 1 1  -14   10   34 o   11.274   0.5219  127.958   11.759  122.554   16.681  133.296   16.579   11.036   0.7558   11.513   0.7201 -0.4768143 1.043881 
1 1 1  -14   10   35 o   31.932   0.6495  1049.87   38.407  973.865   67.402  1086.42   46.737   30.998   1.0872   32.866   0.7110 -1.868082 1.299070 
1 1 1  -14   10   36 o   18.990   0.5929  365.309   20.945  359.158   37.036  368.202   25.397   18.842   0.9828   19.138   0.6635 -0.2958393 1.185812 
1 1 1  -14   10   37 o   24.945   0.6050  632.123   28.045  617.697   49.600  638.903   34.002   24.689   1.0045   25.201   0.6746 -0.5117302 1.210015 
1 1 1  -14   10   38 o   10.814   0.6679  119.482   13.935  122.598   17.670  114.357   22.664   11.021   0.8017   10.606   1.0684 0.4148664 1.335739 
1 1 1  -14   10   39 o   7.8511   0.8361   65.057   12.458   70.694   16.379   57.319   19.189   8.3445   0.9814   7.3576   1.3539 0.9868631 1.672207 
1 1 1  -14   10   40 o   3.7738   1.0319   10.063   10.841   10.072   13.780   10.050   17.563   3.6337   1.3779   3.9139   1.5364 -0.2802060 2.063773 
1 1 1  -14   10   41 f   11.645   0.5644  137.579   13.102  124.135   18.444  151.274   18.615   11.063   0.8336   12.227   0.7612 -1.163873 1.128847 
1 1 1  -14   10   42 o   12.239   0.5575  152.161   13.627  149.562   19.682  154.555   18.887   12.133   0.8111   12.344   0.7650 -0.2116117 1.114935 
1 1 1  -14   10   43 o   5.0491   1.0846   29.534   12.523   37.342   14.625   8.0742   24.245   5.8758   1.2807   4.2224   1.7509 1.653339 2.169249 
1 1 1  -14   10   44 o   5.1601   1.1092   19.271   14.440  -3.0560   18.284   56.279   23.540   3.2601   1.4375   7.0601   1.6896 -3.799960 2.218390 
1 1 1  -14   10   45 o   15.051   0.6741  233.492   18.408  232.928   21.870  234.862   34.094   15.121   0.7232   14.981   1.1379 0.1395655 1.348258 
1 1 1  -14   10   46 o   11.512   0.6908  140.521   15.359  125.600   24.317  150.423   19.810   10.927   1.1127   12.096   0.8189 -1.168712 1.381537 
1 1 1  -14   10   47 o   19.382   0.7333  400.737   28.065  426.359   37.715  368.944   42.013   20.181   0.9344   18.582   1.1305 1.599648 1.466652 
1 1 1  -14   10   48 o   6.0912   1.1575   46.025   14.707   53.983   19.035   34.241   23.164   6.8413   1.4369   5.3412   1.8151 1.500096 2.315000 
1 1 1  -14   10   49 o   19.493   0.6571  399.835   24.372  391.707   30.077  415.378   41.593   19.379   0.7760   19.607   1.0606 -0.2287102 1.314229 
1 1 1  -14   10   50 o   3.9649   1.0323   10.187   13.870   33.390   17.846 -25.2070   22.042   5.1756   1.5796   2.7542   1.3295 2.421419 2.064668 
1 1 1  -14   11    1 o   73.361   1.0667  5362.63  148.043  5518.13  256.420  5284.88  181.315   74.113   1.7299   72.610   1.2486 1.502991 2.133442 
1 1 1  -14   11    2 o   68.513   1.0068  4686.20  130.442  4777.52  225.604  4640.33  159.874   68.978   1.6353   68.048   1.1747 0.9299774 2.013530 
1 1 1  -14   11    3 o   50.972   0.8057  2567.03   78.082  2719.29  134.757  2490.07   95.804   52.080   1.2938   49.865   0.9606 2.214550 1.611404 
1 1 1  -14   11    4 o   20.279   0.5772  409.397   22.274  419.001   38.075  404.400   27.465   20.456   0.9307   20.102   0.6831 0.3533211 1.154464 
1 1 1  -14   11    5 o   21.655   0.5771  467.953   23.635  473.915   40.808  464.943   28.992   21.754   0.9379   21.555   0.6725 0.1995964 1.154110 
1 1 1  -14   11    6 o   5.7660   0.9291   34.897   10.233   33.108   16.720   35.969   12.940   5.6404   1.4680   5.8916   1.1394 -0.2511940 1.858276 
1 1 1  -14   11    7 o   20.385   0.5566  412.225   21.652  428.310   36.919  403.792   26.731   20.682   0.8925   20.087   0.6654 0.5947933 1.113270 
1 1 1  -14   11    8 f   20.709   0.5538  427.766   21.836  434.326   37.206  424.319   26.969   20.826   0.8932   20.591   0.6549 0.2348461 1.107578 
1 1 1  -14   11    9 o   14.050   0.6665  197.785   18.629  198.433   25.105  196.990   27.790   14.077   0.8917   14.023   0.9908 0.5353260E-01 1.333022 
1 1 1  -14   11   10 o   50.591   0.8197  2590.97   77.036  2636.00   93.494  2495.74  135.956   51.305   0.9112   49.876   1.3629 1.428471 1.639449 
1 1 1  -14   11   11 f   44.000   0.7332  1932.56   60.167  1920.21   72.823  1959.14  106.801   43.794   0.8314   44.206   1.2080 -0.4123955 1.466453 
1 1 1  -14   11   12 o   48.429   0.7834  2357.64   70.606  2370.44   85.550  2330.30  125.038   48.654   0.8792   48.203   1.2970 0.4516182 1.566887 
1 1 1  -14   11   13 o   60.254   0.9161  3666.16  102.940  3710.28  125.179  3574.02  180.914   60.852   1.0286   59.656   1.5163 1.196609 1.832250 
1 1 1  -14   11   14 o   53.357   0.8085  2812.01   81.144  2732.79   98.506  2979.26  143.125   52.228   0.9430   54.486   1.3134 -2.257465 1.616906 
1 1 1  -14   11   15 o   89.617   1.0191  8067.25  182.651  8027.12  257.728  8107.73  258.890   89.393   1.4416   89.841   1.4408 -0.4479141 2.038151 
1 1 1  -14   11   16 o   13.577   0.4567  184.542   12.400  188.279   17.494  180.769   17.578   13.715   0.6378   13.439   0.6540 0.2766256 0.9134879 
1 1 1  -14   11   17 o   11.769   0.6980  139.832   16.292  158.044   22.807  120.855   23.281   12.559   0.9080   10.978   1.0603 1.580550 1.395982 
1 1 1  -14   11   18 o   55.145   0.9633  3055.73  106.231  3018.58  150.468  3092.66  149.999   54.809   1.3727   55.481   1.3518 -0.6724892 1.926540 
1 1 1  -14   11   19 o   11.680   0.6940  136.646   16.175  124.230   22.498  149.930   23.271   11.130   1.0106   12.230   0.9514 -1.099125 1.388034 
1 1 1  -14   11   20 o   31.802   0.6929  1014.66   44.068  1009.87   62.285  1019.47   62.359   31.726   0.9816   31.877   0.9781 -0.1507893 1.385730 
1 1 1  -14   11   21 o   51.636   0.9212  2684.54   95.101  2606.58  134.472  2762.54  134.514   50.881   1.3214   52.391   1.2837 -1.510067 1.842326 
1 1 1  -14   11   22 o   3.5059   0.9171   9.4394   8.8372  -1.8021   15.660   14.692   10.705   3.1505   1.3605   3.8613   1.2303 -0.7108214 1.834221 
1 1 1  -14   11   23 o   19.785   0.5314  388.340   20.035  406.168   34.318  379.121   24.677   20.119   0.8529   19.452   0.6343 0.6662827 1.062898 
1 1 1  -14   11   24 o   33.069   0.6209  1110.41   38.589  1062.01   66.461  1135.03   47.397   32.494   1.0226   33.644   0.7044 -1.149536 1.241768 
1 1 1  -14   11   25 o   63.467   0.9395  4077.77  112.439  4052.58  194.199  4090.47  137.906   63.205   1.5362   63.729   1.0820 -0.5236702 1.879021 
1 1 1  -14   11   26 o   12.144   0.4927  149.571   11.795  177.116   16.588  121.401   16.775   13.291   0.6240   10.997   0.7627 2.294353 0.9854623 
1 1 1  -14   11   27 o   38.455   0.5438  1484.53   41.825  1482.95   58.966  1486.13   59.334   38.435   0.7671   38.475   0.7711 -0.4045105E-01 1.087644 
1 1 1  -14   11   28 o   34.524   0.5152  1196.78   35.569  1213.18   50.163  1180.20   50.441   34.763   0.7215   34.285   0.7356 0.4783745 1.030381 
1 1 1  -14   11   29 o   12.350   0.4782  153.098   11.809  153.370   16.822  152.833   16.582   12.360   0.6805   12.339   0.6719 0.2107143E-01 0.9563218 
1 1 1  -14   11   30 o   41.273   0.5691  1712.22   46.966  1752.45   66.404  1671.95   66.437   41.760   0.7951   40.785   0.8145 0.9753838 1.138204 
1 1 1  -14   11   31 o   38.053   0.5454  1456.31   41.511  1448.89   58.617  1463.77   58.793   37.955   0.7722   38.150   0.7705 -0.1948395 1.090880 
1 1 1  -14   11   32 o   18.760   0.4564  353.348   17.121  347.002   24.006  359.918   24.424   18.588   0.6457   18.931   0.6451 -0.3428669 0.9127330 
1 1 1  -14   11   33 o   24.981   0.4713  627.138   23.543  641.282   33.284  612.974   33.307   25.264   0.6587   24.697   0.6743 0.5666866 0.9426579 
1 1 1  -14   11   34 o   21.264   0.4641  454.375   19.732  466.342   27.962  442.506   27.849   21.544   0.6490   20.984   0.6636 0.5600548 0.9281525 
1 1 1  -14   11   35 o   5.8687   0.9994   39.774   11.325   23.016   21.291   46.386   13.374   4.9650   1.7379   6.7724   0.9874 -1.807354 1.998806 
1 1 1  -14   11   36 o   7.2723   0.9225   53.020   12.033   60.091   22.370   50.142   14.273   7.5100   1.5410   7.0347   1.0145 0.4752779 1.844983 
1 1 1  -14   11   37 o   20.560   0.5981  430.567   22.762  416.686   40.440  437.004   27.538   20.277   0.9972   20.843   0.6606 -0.5660400 1.196133 
1 1 1  -14   11   38 o   4.6349   1.0529   21.840   10.942   22.673   14.029   20.547   17.485   4.6608   1.3956   4.6090   1.5769 0.5173540E-01 2.105801 
1 1 1  -14   11   39 o   11.651   0.6500  137.647   14.752  137.627   18.847  137.679   23.701   11.669   0.8076   11.634   1.0186 0.3448677E-01 1.299918 
1 1 1  -14   11   40 o   29.558   0.6108  889.069   34.445  897.152   42.861  874.328   57.881   29.810   0.7189   29.305   0.9876 0.5046921 1.221510 
1 1 1  -14   11   41 o   13.841   0.5246  194.120   14.509  188.721   20.781  199.255   20.266   13.649   0.7613   14.034   0.7221 -0.3848228 1.049240 
1 1 1  -14   11   42 o   4.8176   0.9889   23.742   10.612   13.107   14.471   36.116   15.609   3.8712   1.4231   5.7640   1.3735 -1.892800 1.977837 
1 1 1  -14   11   43 o   13.421   0.6993  182.634   17.207  178.581   20.494  192.318   31.679   13.246   0.7736   13.596   1.1651 -0.3497744 1.398507 
1 1 1  -14   11   44 o   4.3748   1.1040   19.031   12.173   23.301   14.608   9.3278   22.022   4.6479   1.4310   4.1018   1.6814 0.5461049 2.207911 
1 1 1  -14   11   45 o   5.4623   1.1540   28.667   12.675   20.844   14.924   48.916   24.011   4.4313   1.4560   6.4934   1.7908 -2.062148 2.308026 
1 1 1  -14   11   46 f   6.8699   1.1573   54.274   15.576   51.266   20.703   58.197   23.644   6.6790   1.5754   7.0609   1.6956 -0.3818989 2.314555 
1 1 1  -14   11   47 o   3.4817   1.0297 -10.8999   13.143 -30.5515   16.361   24.849   22.067   2.1843   1.0740   4.7791   1.7573 -2.594783 2.059497 
1 1 1  -14   11   48 o   6.9956   1.1839   59.042   16.152   57.837   21.006   60.785   25.261   6.9982   1.5424   6.9931   1.7966 0.5072594E-02 2.367853 
1 1 1  -14   11   49 o   5.3703   0.9575   34.540   12.000   11.487   17.774   53.852   16.268   3.7512   1.5208   6.9894   1.1638 -3.238201 1.915015 
1 1 1  -14   11   50 o   2.9341   0.9198  -2.9124   11.019   7.1434   16.160 -11.6490   15.063   3.3744   1.4166   2.4937   1.1737 0.8807299 1.839655 
1 1 1  -14   12    1 o   45.089   0.7470  1981.53   64.194  2216.77  111.457  1864.76   78.527   47.026   1.1851   43.152   0.9099 3.873554 1.494079 
1 1 1  -14   12    2 f   25.513   0.6051  647.911   29.200  663.365   50.550  640.172   35.772   25.735   0.9821   25.291   0.7072 0.4438076 1.210274 
1 1 1  -14   12    3 o   76.077   1.0938  5778.37  157.518  5914.29  272.150  5709.91  193.161   76.697   1.7742   75.458   1.2799 1.239410 2.187683 
1 1 1  -14   12    4 o   31.247   0.6321  971.617   37.414  996.713   64.602  958.952   45.893   31.542   1.0241   30.952   0.7414 0.5899448 1.264244 
1 1 1  -14   12    5 o   92.547   1.3044  8615.64  227.604  8615.73  394.035  8615.59  278.822   92.457   2.1309   92.638   1.5049 -0.1813354 2.608743 
1 1 1  -14   12    6 o   52.899   0.8399  2825.24   83.578  2745.79  144.359  2865.30  102.505   52.313   1.3798   53.486   0.9582 -1.172298 1.679870 
1 1 1  -14   12    7 o   42.855   0.7171  1833.06   58.216  1860.88  100.251  1818.90   71.507   43.087   1.1634   42.622   0.8389 0.4645615 1.434253 
1 1 1  -14   12    8 o   3.1825   0.8985   4.9581   8.6436   0.3041   13.913   7.8833   11.030   3.0790   1.3047   3.2860   1.2358 -0.2069397 1.797040 
1 1 1  -14   12    9 o   33.822   0.6582  1152.30   41.129  1163.21   49.586  1128.23   73.631   34.090   0.7273   33.554   1.0972 0.5359344 1.316343 
1 1 1  -14   12   10 o   18.329   0.6036  352.291   19.940  376.537   24.015  298.469   35.780   19.398   0.6190   17.260   1.0365 2.137993 1.207281 
1 1 1  -14   12   11 o   48.122   0.7986  2354.62   71.125  2412.35   86.224  2231.68  125.821   49.081   0.8784   47.163   1.3339 1.917465 1.597123 
1 1 1  -14   12   12 o   33.867   0.6354  1138.31   40.020  1120.72   48.215  1177.28   71.759   33.460   0.7205   34.274   1.0469 -0.8139610 1.270831 
1 1 1  -14   12   13 o   40.336   0.8074  1633.83   65.035  1686.85   90.490  1577.18   93.533   41.018   1.1031   39.654   1.1794 1.363281 1.614814 
1 1 1  -14   12   14 o   53.989   0.9621  2925.67  103.869  2856.50  145.392  2997.76  148.441   53.338   1.3629   54.641   1.3583 -1.303722 1.924223 
1 1 1  -14   12   15 o   42.076   0.7021  1777.80   55.781  1764.32   96.144  1784.64   68.486   41.940   1.1462   42.213   0.8112 -0.2727661 1.404216 
1 1 1  -14   12   16 o   44.371   0.7151  1952.55   60.276  2041.27  103.908  1907.56   73.998   45.106   1.1518   43.636   0.8479 1.469219 1.430259 
1 1 1  -14   12   17 o   40.022   0.6786  1609.25   51.274  1594.42   88.369  1616.77   62.955   39.867   1.1083   40.177   0.7835 -0.3101234 1.357254 
1 1 1  -14   12   18 o   31.364   0.6887  986.989   43.159  937.242   61.085  1036.57   60.986   30.572   0.9990   32.156   0.9483 -1.583679 1.377442 
1 1 1  -14   12   19 o   5.7455   1.0468   34.944   12.377   44.038   16.947   24.547   18.119   6.4970   1.3484   4.9941   1.6016 1.502930 2.093615 
1 1 1  -14   12   20 o   28.995   0.5709  836.230   31.124  823.740   37.877  862.191   54.610   28.676   0.6604   29.313   0.9315 -0.6369648 1.141847 
1 1 1  -14   12   21 o   11.460   0.5816  125.717   12.387  116.492   14.741  147.878   22.848   10.783   0.6836   12.138   0.9412 -1.355306 1.163237 
1 1 1  -14   12   22 o   18.013   0.5410  325.550   18.012  325.859   21.678  324.860   32.372   18.036   0.6010   17.989   0.8997 0.4675293E-01 1.081977 
1 1 1  -14   12   23 o   56.186   0.8532  3186.50   90.443  3168.18  156.113  3195.75  110.961   55.990   1.3941   56.382   0.9840 -0.3917542 1.706396 
1 1 1  -14   12   24 o   20.696   0.5513  440.024   21.394  399.633   36.485  461.190   26.411   19.941   0.9148   21.451   0.6156 -1.510231 1.102678 
1 1 1  -14   12   25 o   23.039   0.5500  536.158   23.928  523.070   41.050  542.894   29.448   22.810   0.8999   23.269   0.6328 -0.4596596 1.100059 
1 1 1  -14   12   26 o   14.848   0.5608  225.467   15.679  208.841   26.663  234.255   19.385   14.411   0.9251   15.285   0.6341 -0.8744059 1.121585 
1 1 1  -14   12   27 o   23.867   0.4525  571.258   21.597  559.318   30.394  583.434   30.692   23.615   0.6435   24.120   0.6363 -0.5045490 0.9049604 
1 1 1  -14   12   28 o   19.288   0.5294  369.626   19.568  359.748   24.253  388.052   33.124   18.935   0.6404   19.641   0.8432 -0.7063618 1.058862 
1 1 1  -14   12   29 o   7.0923   0.6618   50.666   9.3834   49.773   13.385   51.529   13.158   7.0300   0.9520   7.1546   0.9196 -0.1246233 1.323590 
1 1 1  -14   12   30 o   29.510   0.4859  874.484   28.678  877.524   40.488  871.422   40.625   29.562   0.6848   29.458   0.6895 0.1037998 0.9718132 
1 1 1  -14   12   31 o   34.209   0.5184  1176.84   35.461  1200.83   50.062  1152.69   50.238   34.561   0.7242   33.857   0.7419 0.7041702 1.036810 
1 1 1  -14   12   32 o   24.816   0.4675  618.724   23.203  611.492   32.761  626.002   32.866   24.670   0.6640   24.962   0.6583 -0.2919750 0.9350102 
1 1 1  -14   12   33 o   19.472   0.4589  380.963   17.866  391.933   25.333  370.106   25.202   19.752   0.6413   19.192   0.6565 0.5599995 0.9177479 
1 1 1  -14   12   34 o   46.022   0.7506  2121.61   65.160  2217.35  113.850  2074.97   79.462   46.692   1.2192   45.352   0.8761 1.339378 1.501277 
1 1 1  -14   12   35 o   12.655   0.6520  165.973   15.179  150.766   26.787  173.166   18.423   12.190   1.0988   13.120   0.7021 -0.9304113 1.303928 
1 1 1  -14   12   36 o   12.678   0.6570  164.497   15.417  157.333   27.301  167.851   18.681   12.444   1.0969   12.911   0.7235 -0.4666986 1.314016 
1 1 1  -14   12   37 o   3.0507   0.9045  -0.7127   10.031   8.7201   12.995 -14.6179   15.778   3.4850   1.3341   2.6163   1.2216 0.8686895 1.808927 
1 1 1  -14   12   38 f   26.906   0.5878  711.964   30.270  667.190   37.201  799.694   52.074   25.724   0.7231   28.088   0.9270 -2.364637 1.175642 
1 1 1  -14   12   39 o   24.518   0.5773  591.833   27.100  554.871   33.321  664.039   46.573   23.452   0.7104   25.584   0.9102 -2.131550 1.154638 
1 1 1  -14   12   40 o   19.787   0.4876  395.097   19.290  382.417   26.994  408.329   27.575   19.461   0.6935   20.112   0.6855 -0.6507416 0.9751602 
1 1 1  -14   12   41 o   6.2057   1.1218   39.090   12.846   34.687   15.061   50.842   24.606   5.6593   1.3496   6.7522   1.7922 -1.092922 2.243541 
1 1 1  -14   12   42 o   4.6918   1.1731   19.375   12.697   15.557   15.001   29.021   23.842   4.0749   1.4557   5.3087   1.8401 -1.233770 2.346284 
1 1 1  -14   12   43 o   19.295   0.6330  379.541   22.455  376.186   26.879  387.289   40.851   19.248   0.6982   19.342   1.0560 -0.9411049E-01 1.265983 
1 1 1  -14   12   44 o   12.152   0.7605  164.033   16.223  178.980   19.438  129.724   29.450   13.254   0.7333   11.050   1.3325 2.203359 1.520952 
1 1 1  -14   12   45 o   4.5123   1.0811   9.6628   11.705  -2.5120   13.567   45.104   23.148   2.8016   1.2366   6.2230   1.7736 -3.421438 2.162186 
1 1 1  -14   12   46 o   3.2112   0.9323 -18.7594   10.429 -35.9089   12.306   24.933   19.643   1.6524   0.8309   4.7699   1.6693 -3.117511 1.864652 
1 1 1  -14   12   47 o   11.486   0.6813  135.834   15.339  155.453   24.814  123.701   19.514   12.102   1.0252   10.869   0.8977 1.232832 1.362693 
1 1 1  -14   12   48 o   3.9475   1.1494   11.615   13.179   13.209   26.310   11.081   15.228   4.2754   1.8019   3.6196   1.4275 0.6558158 2.298807 
1 1 1  -14   12   49 o   4.6259   0.9936   24.766   11.737   4.1869   17.700   40.916   15.680   3.3644   1.4496   5.8874   1.3592 -2.523004 1.987151 
1 1 1  -14   12   50 o   4.8853   1.0925   28.935   11.975   38.315   18.530   22.208   15.692   5.4672   1.5956   4.3034   1.4928 1.163806 2.185005 
1 1 1  -14   13    1 f   13.472   0.6242  175.755   15.902  199.927   28.162  164.441   19.267   14.127   0.9967   12.817   0.7516 1.310213 1.248355 
1 1 1  -14   13    2 o   43.366   0.7435  1871.44   60.996  1923.24  105.644  1845.53   74.707   43.800   1.2060   42.932   0.8701 0.8682251 1.487085 
1 1 1  -14   13    3 o   27.231   0.6064  732.590   31.381  773.768   54.182  711.805   38.495   27.794   0.9747   26.668   0.7218 1.126232 1.212842 
1 1 1  -14   13    4 o   57.056   0.8837  3258.38   95.259  3281.83  164.579  3246.55  116.815   57.185   1.4390   56.927   1.0260 0.2584534 1.767319 
1 1 1  -14   13    5 o   41.400   0.7182  1713.98   56.175  1726.37   97.066  1707.74   68.883   41.501   1.1694   41.300   0.8339 0.2007103 1.436330 
1 1 1  -14   13    6 o   58.659   0.8841  3431.72   98.131  3507.00  169.627  3393.85  120.306   59.115   1.4347   58.203   1.0335 0.9118080 1.768210 
1 1 1  -14   13    7 o  100.582   1.3884 10118.98  264.215 10389.58  457.165  9983.26  323.762  101.479   2.2525   99.686   1.6239 1.792755 2.776852 
1 1 1  -14   13    8 o   36.814   0.7108  1389.70   47.881  1440.71   57.724  1277.22   85.726   37.937   0.7608   35.692   1.2009 2.245213 1.421628 
1 1 1  -14   13    9 f   7.2539   1.0279   54.983   14.555   68.476   20.263   40.602   20.919   8.2630   1.2261   6.2447   1.6501 2.018290 2.055807 
1 1 1  -14   13   10 o   54.022   0.9744  2929.08  105.249  2899.63  146.889  2960.16  150.882   53.745   1.3665   54.299   1.3894 -0.5545654 1.948775 
1 1 1  -14   13   11 o   46.241   0.8759  2144.85   80.972  2129.32  112.782  2161.38  116.323   46.070   1.2240   46.412   1.2531 -0.3419266 1.751743 
1 1 1  -14   13   12 o   59.943   1.0524  3613.90  126.047  3723.23  176.346  3499.69  180.234   60.879   1.4483   59.008   1.5272 1.870892 2.104759 
1 1 1  -14   13   13 o   70.021   1.1828  4934.36  165.616  4954.15  232.249  4913.88  236.236   70.168   1.6549   69.873   1.6905 0.2950974 2.365693 
1 1 1  -14   13   14 o   40.242   0.6906  1641.86   52.223  1567.80   89.967  1679.50   64.134   39.533   1.1379   40.951   0.7831 -1.417995 1.381266 
1 1 1  -14   13   15 o   46.516   0.7413  2157.15   65.353  2209.26  112.645  2130.71   80.237   46.916   1.2005   46.115   0.8700 0.8013382 1.482567 
1 1 1  -14   13   16 o   62.825   0.7585  3959.72   95.287  4023.01  134.083  3895.14  135.440   63.335   1.0585   62.315   1.0867 1.019569 1.517062 
1 1 1  -14   13   17 o   42.360   0.5711  1799.52   48.337  1863.11   67.789  1733.75   68.944   43.124   0.7860   41.596   0.8287 1.528183 1.142161 
1 1 1  -14   13   18 o   33.120   0.4985  1099.35   32.999  1113.84   46.090  1084.10   47.268   33.345   0.6911   32.895   0.7185 0.4505501 0.9969087 
1 1 1  -14   13   19 o   7.6382   0.7728   60.556   10.233   61.968   12.109   57.027   19.139   7.8628   0.7700   7.4136   1.3401 0.4492092 1.545584 
1 1 1  -14   13   20 o   25.881   0.5501  664.953   26.717  652.870   32.431  690.470   47.130   25.529   0.6352   26.232   0.8983 -0.7023449 1.100207 
1 1 1  -14   13   21 o   12.775   0.5632  160.122   13.326  154.533   15.930  173.153   24.322   12.419   0.6414   13.132   0.9261 -0.7130089 1.126478 
1 1 1  -14   13   22 o   28.067   0.5794  795.570   30.275  804.328   36.753  777.085   53.397   28.328   0.6487   27.806   0.9602 0.5217762 1.158754 
1 1 1  -14   13   23 o   32.831   0.6147  1087.94   38.103  1066.80   65.456  1098.78   46.861   32.564   1.0050   33.098   0.7079 -0.5345497 1.229334 
1 1 1  -14   13   24 o   30.609   0.5909  937.007   34.319  954.674   58.934  927.942   42.215   30.805   0.9566   30.414   0.6940 0.3911552 1.181806 
1 1 1  -14   13   25 o   41.155   0.6939  1713.23   53.889  1677.94   92.649  1731.27   66.247   40.789   1.1357   41.521   0.7978 -0.7321396 1.387895 
1 1 1  -14   13   26 o   41.780   0.7058  1776.02   55.488  1701.92   95.368  1813.95   68.224   41.063   1.1612   42.496   0.8027 -1.432590 1.411667 
1 1 1  -14   13   27 o   26.304   0.4666  694.310   24.545  693.609   34.606  695.018   34.820   26.290   0.6581   26.317   0.6615 -0.2621841E-01 0.9331706 
1 1 1  -14   13   28 o   24.771   0.4599  615.607   22.778  594.091   31.974  637.778   32.457   24.331   0.6571   25.212   0.6437 -0.8805237 0.9198105 
1 1 1  -14   13   29 o   8.6026   0.5759   74.671   9.8246   62.957   13.773   86.807   14.019   7.9099   0.8706   9.2953   0.7541 -1.385416 1.151767 
1 1 1  -14   13   30 o   14.485   0.4634  210.883   13.406  196.921   18.904  225.008   19.015   14.001   0.6751   14.970   0.6351 -0.9691381 0.9268916 
1 1 1  -14   13   31 o   23.055   0.4608  533.951   21.245  520.693   30.004  547.282   30.085   22.767   0.6589   23.343   0.6444 -0.5763626 0.9216583 
1 1 1  -14   13   32 o   20.989   0.4587  442.631   19.254  449.649   27.135  435.516   27.323   21.157   0.6413   20.820   0.6562 0.3373661 0.9174961 
1 1 1  -14   13   33 o   9.2635   0.5797   86.697   10.635  102.451   15.261   71.819   14.830   10.089   0.7563   8.4378   0.8788 1.651413 1.159429 
1 1 1  -14   13   34 o   15.924   0.6143  262.690   17.934  238.085   31.830  274.134   21.708   15.333   1.0380   16.515   0.6572 -1.182008 1.228537 
1 1 1  -14   13   35 o   19.791   0.6091  399.724   22.754  382.255   38.831  408.859   28.081   19.425   0.9995   20.157   0.6966 -0.7314377 1.218285 
1 1 1  -14   13   36 f   33.591   0.6717  1155.86   42.164  1103.08   73.304  1181.95   51.544   32.935   1.1128   34.247   0.7525 -1.312065 1.343407 
1 1 1  -14   13   37 o   7.9188   0.9749   63.632   15.440   63.632   15.440   0.0000   0.0000   7.9188   0.9749  ?   ?       ?      ? 
1 1 1  -14   13   38 o   13.836   0.7402  193.198   20.484  193.198   20.484   0.0000   0.0000   13.836   0.7402  ?   ?       ?      ? 
1 1 1  -14   13   39 o   12.877   0.7521  167.560   19.368  167.560   19.368   0.0000   0.0000   12.877   0.7521  ?   ?       ?      ? 
1 1 1  -14   13   40 o   4.8850   1.1176   24.953   11.907   26.607   14.097   20.834   22.245   4.9739   1.3724   4.7961   1.7643 0.1778188 2.235172 
1 1 1  -14   13   41 o   15.295   0.6812  246.931   18.580  257.143   22.084  222.185   34.377   15.939   0.6928   14.652   1.1731 1.286850 1.362409 
1 1 1  -14   13   42 o   4.6772   1.0944   23.560   11.899   28.057   14.058   12.203   22.341   5.0707   1.3587   4.2837   1.7161 0.7870636 2.188887 
1 1 1  -14   13   43 o   9.6514   0.6470   96.472   12.376  103.867   16.873   87.859   18.209   10.076   0.8373   9.2268   0.9867 0.8493052 1.294100 
1 1 1  -14   13   44 o   7.5532   1.0664   72.897   14.119   85.999   16.774   41.055   26.151   9.1301   0.9186   5.9763   1.9249 3.153744 2.132842 
1 1 1  -14   13   45 o   4.8291   1.1597   24.750   12.535   24.252   14.807   26.008   23.548   4.6792   1.4407   4.9790   1.8176 -0.2997432 2.319343 
1 1 1  -14   13   46 o   10.205   0.7811  109.243   14.860  105.698   17.927  117.028   26.564   10.059   0.8911   10.350   1.2832 -0.2910976 1.562264 
1 1 1  -14   13   47 o   3.7257   1.0241   11.973   11.121   6.3133   17.158   16.073   14.603   3.4958   1.4632   3.9555   1.4333 -0.4596612 2.048224 
1 1 1  -14   13   48 o   10.960   0.9289  142.009   16.988  120.037   33.199  149.802   19.772   9.9811   1.6631   11.940   0.8280 -1.958788 1.857827 
1 1 1  -14   13   49 o   8.2473   1.1053  100.274   15.503   48.808   29.224  120.428   18.288   5.8533   2.0368   10.641   0.8593 -4.788025 2.210635 
1 1 1  -14   14    1 o   8.4886   0.7739   72.464   12.238   71.554   21.625   72.893   14.843   8.4457   1.2803   8.5315   0.8699 -0.8583546E-01 1.547845 
1 1 1  -14   14    2 o   4.9828   0.9179   28.002   10.240   5.4141   18.309   38.284   12.352   3.7841   1.5401   6.1815   0.9991 -2.397418 1.835786 
1 1 1  -14   14    3 o   18.206   0.5833  333.376   19.996  327.399   34.565  336.383   24.515   18.078   0.9560   18.333   0.6686 -0.2545624 1.166593 
1 1 1  -14   14    4 o   42.518   0.8538  1810.33   72.602   0.0000   0.0000  1810.33   72.602  ?   ?    42.518   0.8538      ?      ? 
1 1 1  -14   14    5 o   20.756   0.6714  431.181   27.869   0.0000   0.0000  431.181   27.869  ?   ?    20.756   0.6714      ?      ? 
1 1 1  -14   14    6 o   33.242   0.7400  1106.28   49.197   0.0000   0.0000  1106.28   49.197  ?   ?    33.242   0.7400      ?      ? 
1 1 1  -14   14    7 o   30.860   0.7346  954.337   45.251  951.557   62.013  957.502   66.178   30.814   1.0062   30.906   1.0706 -0.9176254E-01 1.469262 
1 1 1  -14   14    8 o   52.988   0.9654  2816.10  102.253  2709.61  142.064  2930.57  147.292   51.949   1.3673   54.027   1.3631 -2.077320 1.930732 
1 1 1  -14   14    9 o   57.495   1.0260  3320.75  117.911  3320.27  164.064  3321.26  169.575   57.495   1.4268   57.494   1.4747 0.8392334E-04 2.051939 
1 1 1  -14   14   10 o   28.914   0.7179  843.614   41.228  911.804   56.713  767.187   60.040   30.167   0.9400   27.662   1.0852 2.504492 1.435740 
1 1 1  -14   14   11 o   65.939   1.1250  4371.47  148.315  4220.87  207.685  4528.21  211.877   64.777   1.6031   67.100   1.5788 -2.322845 2.250002 
1 1 1  -14   14   12 o   21.663   0.5697  468.308   22.690  465.658   27.146  474.451   41.334   21.569   0.6293   21.758   0.9498 -0.1892872 1.139395 
1 1 1  -14   14   13 o   63.535   0.7672  4050.57   97.446  4154.53  137.118  3944.48  138.512   64.363   1.0652   62.708   1.1044 1.654922 1.534403 
1 1 1  -14   14   14 o   19.460   0.4442  380.440   17.227  405.893   23.955  353.181   24.791   20.138   0.5948   18.783   0.6599 1.355017 0.8884195 
1 1 1  -14   14   15 f   48.219   0.6233  2332.26   60.055  2419.18   84.278  2242.59   85.599   49.135   0.8576   47.302   0.9048 1.832752 1.246663 
1 1 1  -14   14   16 o   22.511   0.4448  507.443   20.012  508.781   27.794  506.002   28.839   22.542   0.6165   22.479   0.6415 0.6282043E-01 0.8896769 
1 1 1  -14   14   17 o   31.927   0.4911  1021.66   31.337  1035.95   43.698  1006.54   44.964   32.158   0.6794   31.696   0.7093 0.4621716 0.9822159 
1 1 1  -14   14   18 o   34.098   0.5059  1166.13   34.465  1197.19   48.095  1133.34   49.414   34.567   0.6957   33.629   0.7347 0.9381638 1.011813 
1 1 1  -14   14   19 o   41.240   0.6802  1700.96   52.820  1688.03   64.498  1727.31   92.042   41.030   0.7860   41.449   1.1103 -0.4191971 1.360336 
1 1 1  -14   14   20 o   36.344   0.6358  1323.46   43.397  1318.36   52.901  1333.97   75.886   36.262   0.7294   36.427   1.0416 -0.1648598 1.271630 
1 1 1  -14   14   21 o   17.699   0.5220  305.071   17.301  289.455   20.811  340.009   31.129   16.996   0.6122   18.403   0.8458 -1.407166 1.044100 
1 1 1  -14   14   22 o   25.631   0.5505  647.705   26.474  626.831   32.034  692.678   47.020   25.006   0.6405   26.255   0.8954 -1.249678 1.100941 
1 1 1  -14   14   23 o   25.644   0.5674  662.647   27.052  666.516   32.757  654.349   47.969   25.783   0.6353   25.506   0.9404 0.2767563 1.134820 
1 1 1  -14   14   24 o   25.948   0.5657  681.056   27.738  660.928   47.448  691.506   34.188   25.636   0.9254   26.260   0.6510 -0.6237736 1.131433 
1 1 1  -14   14   25 o   30.645   0.6109  965.138   35.059  881.312   60.019  1008.55   43.194   29.583   1.0144   31.707   0.6811 -2.124619 1.221889 
1 1 1  -14   14   26 o   21.844   0.5419  478.044   22.525  483.806   38.387  475.017   27.818   21.929   0.8753   21.759   0.6392 0.1692429 1.083819 
1 1 1  -14   14   27 o   12.980   0.5683  170.625   13.891  165.662   23.923  173.149   17.061   12.825   0.9327   13.136   0.6494 -0.3108578 1.136527 
1 1 1  -14   14   28 o   21.292   0.4501  455.033   19.157  464.601   26.854  445.116   27.337   21.521   0.6239   21.063   0.6490 0.4587860 0.9002151 
1 1 1  -14   14   29 o   11.232   0.4990  126.754   11.208  123.475   15.719  130.144   15.985   11.084   0.7091   11.380   0.7023 -0.2959499 0.9979979 
1 1 1  -14   14   30 o   20.215   0.4532  410.449   18.315  396.457   25.854  424.544   25.948   19.868   0.6506   20.562   0.6310 -0.6943951 0.9063419 
1 1 1  -14   14   31 o   22.944   0.4690  528.607   21.479  484.714   29.948  575.105   30.824   21.961   0.6819   23.927   0.6441 -1.966660 0.9379763 
1 1 1  -14   14   32 o   29.432   0.4938  870.746   29.050  833.989   40.754  908.713   41.420   28.798   0.7076   30.065   0.6888 -1.266855 0.9875108 
1 1 1  -14   14   33 o   20.781   0.6012  444.104   23.467  409.475   40.031  462.235   28.966   20.120   0.9948   21.443   0.6754 -1.322773 1.202414 
1 1 1  -14   14   34 o   19.142   0.6867  370.721   26.267  350.980   36.856  391.100   37.447   18.620   0.9897   19.664   0.9522 -1.044346 1.373363 
1 1 1  -14   14   35 o   14.253   0.7609  206.051   21.642  187.713   30.079  225.735   31.163   13.590   1.1066   14.916   1.0446 -1.326045 1.521784 
1 1 1  -14   14   36 o   4.1664   1.6727   9.5298   21.274   9.5298   21.274   0.0000   0.0000   4.1664   1.6727  ?   ?       ?      ? 
1 1 1  -14   14   37 o   34.477   0.7550  1199.53   52.063  1199.53   52.063   0.0000   0.0000   34.477   0.7550  ?   ?       ?      ? 
1 1 1  -14   14   38 o   12.529   0.7753  158.666   19.429  158.666   19.429   0.0000   0.0000   12.529   0.7753  ?   ?       ?      ? 
1 1 1  -14   14   39 o   4.6888   1.0530   22.151   10.979   18.680   14.253   27.216   17.218   4.3091   1.4232   5.0686   1.5524 -0.7594500 2.106076 
1 1 1  -14   14   40 o   11.431   0.5930  132.117   13.480  125.862   17.973  140.160   20.382   11.131   0.8073   11.732   0.8687 -0.6007843 1.185902 
1 1 1  -14   14   41 o   6.2544   0.8698   41.482   11.101   13.697   14.980   75.332   16.534   3.9372   1.4478   8.5716   0.9644 -4.634421 1.739652 
1 1 1  -14   14   42 o   2.9707   0.9079  -0.5766   9.9428   2.6639   13.339  -4.6276   14.915   3.0744   1.2887   2.8670   1.2792 0.2074103 1.815783 
1 1 1  -14   14   43 o   23.300   0.4989  552.341   23.245  538.137   32.702  566.844   33.046   22.994   0.7111   23.606   0.7000 -0.6117649 0.9977952 
1 1 1  -14   14   44 f   6.0945   0.9485   26.264   12.633   2.8700   14.884   86.518   23.888   3.2052   1.3533   8.9838   1.3295 -5.778657 1.897071 
1 1 1  -14   14   45 o   7.7076   1.0163   67.007   13.809   67.801   16.402   65.075   25.587   8.0254   1.0219   7.3897   1.7570 0.6357322 2.032584 
1 1 1  -14   14   46 o   10.423   0.8103  117.036   15.258  117.299   18.147  116.403   28.188   10.607   0.8554   10.239   1.3765 0.3677588 1.620644 
1 1 1  -14   14   47 o   9.6621   0.8785   97.352   15.405  117.366   29.529   89.869   18.056   10.137   1.4565   9.1873   0.9827 0.9496193 1.756999 
1 1 1  -14   14   48 o   14.260   0.7146  204.059   18.697  260.773   35.652  182.545   21.959   15.362   1.1604   13.158   0.8344 2.203546 1.429239 
1 1 1  -14   14   49 o   5.5510   1.2111   38.773   13.550   44.856   27.237   36.772   15.620   5.6208   1.9657   5.4813   1.4151 0.1395569 2.422149 
1 1 1  -14   15    1 o   24.381   0.6988  595.057   34.074   0.0000   0.0000  595.057   34.074  ?   ?    24.381   0.6988      ?      ? 
1 1 1  -14   15    2 o   33.226   0.7650  1105.37   50.839   0.0000   0.0000  1105.37   50.839  ?   ?    33.226   0.7650      ?      ? 
1 1 1  -14   15    3 o   28.666   0.7231  822.675   41.455   0.0000   0.0000  822.675   41.455  ?   ?    28.666   0.7231      ?      ? 
1 1 1  -14   15    4 o   71.844   1.2262  5178.52  176.189   0.0000   0.0000  5178.52  176.189  ?   ?    71.844   1.2262      ?      ? 
1 1 1  -14   15    5 o   22.613   0.6741  511.878   30.487   0.0000   0.0000  511.878   30.487  ?   ?    22.613   0.6741      ?      ? 
1 1 1  -14   15    6 o   33.885   1.1179  1151.40   75.764   0.0000   0.0000  1151.40   75.764  ?   ?    33.885   1.1179      ?      ? 
1 1 1  -14   15    7 o   37.056   0.7045  1392.19   48.086  1418.17   57.977  1334.92   86.075   37.634   0.7703   36.479   1.1798 1.154152 1.408970 
1 1 1  -14   15    8 o   18.450   0.6120  348.496   20.557  359.902   24.664  322.548   37.201   18.962   0.6504   17.937   1.0370 1.024544 1.224048 
1 1 1  -14   15    9 o   14.311   0.6047  202.393   15.919  198.233   18.986  212.240   29.210   14.072   0.6746   14.551   1.0037 -0.4789734 1.209380 
1 1 1  -14   15   10 o   24.807   0.6021  619.469   27.307  623.849   32.636  609.243   49.863   24.964   0.6537   24.651   1.0114 0.3123608 1.204229 
1 1 1  -14   15   11 o   36.607   0.6856  1357.55   46.135  1380.29   55.507  1306.74   82.973   37.126   0.7476   36.088   1.1496 1.038040 1.371286 
1 1 1  -14   15   12 o   46.454   0.7774  2189.90   66.739  2232.33   80.694  2098.04  118.729   47.203   0.8548   45.705   1.2989 1.498325 1.554888 
1 1 1  -14   15   13 o   59.760   0.7288  3582.56   87.080  3635.66  122.437  3528.21  123.877   60.211   1.0167   59.310   1.0443 0.9010506 1.457520 
1 1 1  -14   15   14 o   71.423   0.8417  5124.39  120.228  5114.03  169.199  5134.95  170.869   71.352   1.1857   71.495   1.1950 -0.1432800 1.683382 
1 1 1  -14   15   15 o   36.426   0.5241  1328.94   38.174  1295.75   53.313  1363.86   54.684   35.960   0.7413   36.893   0.7411 -0.9329414 1.048221 
1 1 1  -14   15   16 o   51.225   0.6491  2632.69   66.493  2633.05   93.221  2632.31   94.871   51.230   0.9098   51.220   0.9261 0.1013184E-01 1.298270 
1 1 1  -14   15   17 o   19.063   0.4307  363.587   16.401  356.983   22.565  370.983   23.879   18.880   0.5976   19.245   0.6204 -0.3655510 0.8613821 
1 1 1  -14   15   18 o   38.197   0.5360  1462.10   40.935  1425.24   57.144  1500.96   58.667   37.703   0.7578   38.691   0.7581 -0.9886436 1.071949 
1 1 1  -14   15   19 o   19.298   0.4307  373.445   16.593  378.495   22.859  367.821   24.122   19.438   0.5880   19.159   0.6295 0.2785263 0.8614294 
1 1 1  -14   15   20 o   16.066   0.5203  249.152   15.644  232.820   18.760  286.442   28.346   15.242   0.6154   16.891   0.8391 -1.648789 1.040577 
1 1 1  -14   15   21 o   37.638   0.6463  1411.91   45.802  1388.92   55.809  1459.33   80.162   37.204   0.7500   38.072   1.0528 -0.8679008 1.292630 
1 1 1  -14   15   22 o   22.762   0.5388  510.690   22.911  494.548   27.616  546.329   41.035   22.210   0.6217   23.314   0.8801 -1.103695 1.077515 
1 1 1  -14   15   23 o   20.737   0.5462  431.078   20.986  430.017   25.286  433.428   37.617   20.711   0.6104   20.763   0.9059 -0.5139923E-01 1.092358 
1 1 1  -14   15   24 o   3.1768   0.8219   5.0509   8.3268 -17.5499   14.607   15.931   10.135   2.4001   1.1375   3.9535   1.1868 -1.553451 1.643848 
1 1 1  -14   15   25 o   22.655   0.5483  513.588   23.564  522.513   40.466  509.008   28.986   22.787   0.8879   22.524   0.6434 0.2629414 1.096539 
1 1 1  -14   15   26 o   18.605   0.5354  345.200   19.023  356.465   32.325  339.232   23.529   18.823   0.8587   18.387   0.6398 0.4356709 1.070852 
1 1 1  -14   15   27 o   9.4935   0.6656   91.409   11.752   88.952   20.735   92.572   14.265   9.3864   1.1045   9.6006   0.7429 -0.2141380 1.331112 
1 1 1  -14   15   28 o   7.9285   0.6441   63.092   10.113   61.460   13.323   65.312   15.535   7.8119   0.8527   8.0450   0.9655 -0.2330904 1.288167 
1 1 1  -14   15   29 o   12.595   0.4977  159.977   12.469  165.502   16.951  153.462   18.406   12.836   0.6603   12.353   0.7450 0.4832125 0.9954973 
1 1 1  -14   15   30 o   14.692   0.6148  221.426   16.297  226.732   19.395  208.679   30.058   15.024   0.6455   14.361   1.0465 0.6630163 1.229593 
1 1 1  -14   15   31 o   19.804   0.5706  389.919   21.062  381.222   25.390  409.112   37.716   19.479   0.6517   20.128   0.9369 -0.6494923 1.141260 
1 1 1  -14   15   32 o   19.159   0.5897  369.662   20.785  369.100   24.912  370.949   37.704   19.165   0.6499   19.153   0.9843 0.1206017E-01 1.179476 
1 1 1  -14   15   33 f   9.9568   0.8605  100.376   17.087   93.168   23.145  109.010   25.333   9.5672   1.2096   10.346   1.2242 -0.7792759 1.721013 
1 1 1  -14   15   34 o   8.5444   1.0204   75.544   16.605   52.214   22.327  104.421   24.839   6.9709   1.6305   10.118   1.2275 -3.147084 2.040868 
1 1 1  -14   15   35 o   16.411   0.7295  273.497   23.932  275.502   33.381  271.376   34.328   16.477   1.0130   16.344   1.0501 0.1327171 1.459077 
1 1 1  -14   15   36 o   10.237   0.7777  106.539   14.205  106.243   16.680  107.320   27.097   10.254   0.8133   10.219   1.3258 0.3500843E-01 1.555387 
1 1 1  -14   15   37 o   19.335   0.5935  367.738   21.546  348.828   25.994  409.252   38.514   18.599   0.6988   20.071   0.9594 -1.472446 1.186950 
1 1 1  -14   15   38 f   12.669   0.6985  160.047   16.302  154.787   19.427  172.563   29.969   12.368   0.7854   12.970   1.1553 -0.6021757 1.396994 
1 1 1  -14   15   39 o   14.834   0.5318  222.627   15.722  219.292   21.298  226.619   23.304   14.719   0.7235   14.948   0.7795 -0.2294111 1.063510 
1 1 1  -14   15   40 o   4.6881   1.0028   20.222   10.828   8.4964   14.016   37.577   17.051   3.5161   1.3747   5.8601   1.4602 -2.343996 2.005506 
1 1 1  -14   15   41 o   15.787   0.5252  252.229   16.541  230.713   22.585  277.126   24.294   15.061   0.7498   16.512   0.7356 -1.450741 1.050388 
1 1 1  -14   15   42 o   12.085   0.5808  149.186   14.027  145.740   19.417  152.947   20.286   11.941   0.8130   12.228   0.8295 -0.2862577 1.161512 
1 1 1  -14   15   43 f   8.4610   0.6861   74.369   11.572   78.452   16.062   69.963   16.686   8.7176   0.9213   8.2044   1.0169 0.5131550 1.372160 
1 1 1  -14   15   44 f   18.327   0.5042  343.539   18.472  330.452   26.001  356.876   26.248   17.968   0.7235   18.685   0.7024 -0.7169704 1.008379 
1 1 1  -14   15   45 o   6.7173   1.0814   53.008   13.327   54.665   15.735   48.803   25.068   7.1536   1.0998   6.2810   1.8622 0.8726254 2.162703 
1 1 1  -14   15   46 o   4.0525   0.9922   16.065   12.145   29.814   14.293 -19.6449   23.035   5.0804   1.3737   3.0247   1.4320 2.055783 1.984331 
1 1 1  -14   15   47 o   8.4262   0.9664   77.469   15.682   68.886   19.336   93.965   26.806   7.8715   1.2282   8.9808   1.4924 -1.109291 1.932802 
1 1 1  -14   15   48 o   2.7799   0.9587 -21.9206   12.326  -6.1492   27.464 -25.8991   13.794   3.5766   1.6497   1.9832   0.9772 1.593340 1.917448 
1 1 1  -14   16    1 f   23.074   0.6964  533.063   32.136   0.0000   0.0000  533.063   32.136  ?   ?    23.074   0.6964      ?      ? 
1 1 1  -14   16    2 o   10.845   0.6630  113.605   13.509  130.219   24.277  106.152   16.259   11.396   1.0652   10.295   0.7896 1.100385 1.325955 
1 1 1  -14   16    3 o   40.113   0.7081  1602.56   53.702  1645.01   93.080  1581.39   65.748   40.493   1.1493   39.733   0.8274 0.7598419 1.416153 
1 1 1  -14   16    4 o   22.100   0.5788  482.141   24.270  511.266   42.082  467.627   29.708   22.587   0.9316   21.612   0.6873 0.9749241 1.157657 
1 1 1  -14   16    5 o   39.126   0.8250  1535.54   64.499  1524.50   89.174  1547.66   93.403   38.981   1.1438   39.271   1.1892 -0.2898521 1.650003 
1 1 1  -14   16    6 o   52.548   0.9945  2790.09  103.934  3046.93  144.632  2515.84  149.455   55.079   1.3129   50.017   1.4940 5.061905 1.988967 
1 1 1  -14   16    7 o   66.263   1.1600  4428.42  153.461  4629.56  214.401  4217.12  219.752   67.824   1.5806   64.701   1.6982 3.123413 2.319932 
1 1 1  -14   16    8 o   46.243   0.7529  2099.72   65.259  2020.61   78.794  2272.50  116.448   44.907   0.8773   47.579   1.2237 -2.672428 1.505714 
1 1 1  -14   16    9 o   16.597   0.6117  282.210   18.347  291.077   21.894  261.295   33.624   17.052   0.6420   16.142   1.0415 0.9099426 1.223481 
1 1 1  -14   16   10 o   4.5550   1.0036   21.060   9.7469   23.126   11.570   16.009   18.088   4.7119   1.2187   4.3982   1.5950 0.3136835 2.007241 
1 1 1  -14   16   11 o   30.147   0.6209  905.057   34.431  896.127   41.169  925.841   62.803   29.915   0.6881   30.380   1.0336 -0.4653759 1.241724 
1 1 1  -14   16   12 o   37.249   0.5381  1390.67   40.074  1410.35   56.117  1370.19   57.246   37.519   0.7478   36.979   0.7740 0.5405769 1.076291 
1 1 1  -14   16   13 o   13.602   0.4541  185.147   12.339  182.470   17.001  188.127   17.938   13.498   0.6298   13.705   0.6544 -0.2068195 0.9082249 
1 1 1  -14   16   14 o   33.652   0.5061  1135.15   34.040  1147.97   47.455  1121.57   48.855   33.849   0.7010   33.455   0.7302 0.3942947 1.012185 
1 1 1  -14   16   15 o   39.788   0.5528  1586.43   43.976  1558.21   61.342  1616.27   63.078   39.425   0.7780   40.152   0.7855 -0.7268143 1.105541 
1 1 1  -14   16   16 o   9.3580   0.5262   87.541   9.7216   69.587   13.307  108.095   14.237   8.3301   0.7987   10.386   0.6854 -2.055964 1.052483 
1 1 1  -14   16   17 o   42.724   0.5747  1831.37   49.086  1836.82   68.556  1825.64   70.315   42.791   0.8011   42.657   0.8242 0.1342850 1.149342 
1 1 1  -14   16   18 o   23.664   0.4478  562.281   21.142  580.008   29.182  542.698   30.672   24.059   0.6065   23.268   0.6591 0.7908916 0.8956461 
1 1 1  -14   16   19 o   21.041   0.4348  443.860   18.270  446.514   25.207  440.923   26.518   21.109   0.5971   20.974   0.6322 0.1352177 0.8695726 
1 1 1  -14   16   20 o   4.1442   0.9594   13.178   8.4328   8.6331   9.7925   26.221   16.589   3.2302   1.1732   5.0581   1.5183 -1.827915 1.918808 
1 1 1  -14   16   21 o   26.664   0.5504  694.992   27.691  659.673   33.563  770.285   49.005   25.647   0.6543   27.681   0.8852 -2.033903 1.100756 
1 1 1  -14   16   22 o   27.453   0.5648  745.326   29.116  724.307   35.289  790.144   51.530   26.875   0.6565   28.032   0.9191 -1.156908 1.129538 
1 1 1  -14   16   23 o   5.3160   0.9117   34.991   9.6607   43.255   11.103   9.2354   19.602   6.5602   0.8462   4.0718   1.6153 2.488345 1.823496 
1 1 1  -14   16   24 o   22.713   0.5625  522.037   23.655  527.999   28.590  509.099   42.116   22.942   0.6231   22.483   0.9366 0.4587555 1.124940 
1 1 1  -14   16   25 o   30.123   0.5958  914.369   34.096  907.282   58.008  918.110   42.145   30.006   0.9666   30.240   0.6969 -0.2341480 1.191619 
1 1 1  -14   16   26 o   21.901   0.5485  477.864   22.918  495.438   39.056  468.634   28.304   22.191   0.8800   21.611   0.6548 0.5792484 1.096925 
1 1 1  -14   16   27 o   16.158   0.6635  263.519   21.291  264.898   28.519  261.782   32.001   16.215   0.8794   16.102   0.9937 0.1123371 1.326932 
1 1 1  -14   16   28 o   25.076   0.6669  634.207   33.414  627.581   46.125  641.523   48.470   24.943   0.9246   25.209   0.9613 -0.2666950 1.333829 
1 1 1  -14   16   29 o   20.131   0.5744  405.816   21.399  402.057   25.720  414.271   38.573   20.007   0.6428   20.255   0.9522 -0.2479477 1.148849 
1 1 1  -14   16   30 o   4.7822   1.2580   24.109   12.193   24.109   12.193   0.0000   0.0000   4.7822   1.2580  ?   ?       ?      ? 
1 1 1  -14   16   31 o   14.322   0.6108  201.221   16.023  193.275   18.976  220.965   29.912   13.865   0.6843   14.778   1.0120 -0.9131117 1.221653 
1 1 1  -14   16   32 o   14.368   0.7273  209.128   20.862  209.899   28.679  208.262   30.402   14.402   0.9956   14.335   1.0604 0.6760597E-01 1.454583 
1 1 1  -14   16   33 o   21.601   0.5972  474.653   24.222  460.161   41.926  481.914   29.676   21.316   0.9834   21.886   0.6780 -0.5705490 1.194486 
1 1 1  -14   16   34 o   3.9873   1.0548   12.295   11.740   0.5851   19.582   18.866   14.669   3.6046   1.5382   4.3700   1.4439 -0.7654073 2.109701 
1 1 1  -14   16   35 o   25.057   0.7056  639.387   35.255  595.933   50.519  680.641   49.223   24.207   1.0435   25.908   0.9500 -1.700314 1.411120 
1 1 1  -14   16   36 o   16.195   0.6135  257.589   18.669  243.326   22.520  288.930   33.381   15.531   0.7250   16.860   0.9899 -1.329394 1.227031 
1 1 1  -14   16   37 o   10.147   0.7744   91.436   14.476   71.816   16.913  145.193   27.996   8.3958   1.0072   11.898   1.1765 -3.501989 1.548764 
1 1 1  -14   16   38 o   27.796   0.5066  781.134   28.159  765.117   39.333  797.973   40.330   27.505   0.7150   28.088   0.7179 -0.5830784 1.013258 
1 1 1  -14   16   39 o   3.3635   0.9606   1.5520   10.505  -8.2242   13.760   15.207   16.263   2.6015   1.1880   4.1256   1.5099 -1.524086 1.921173 
1 1 1  -14   16   40 o   5.6417   0.9867   35.686   11.089   40.574   14.457   28.698   17.283   6.1437   1.2196   5.1397   1.5514 1.004004 1.973336 
1 1 1  -14   16   41 o   9.6778   0.6672   95.491   12.857   85.656   17.288  107.661   19.231   9.1241   0.9474   10.231   0.9398 -1.107365 1.334440 
1 1 1  -14   16   42 o   6.4092   0.9121   49.266   11.527   71.397   15.336   20.529   17.476   8.3230   0.9213   4.4955   1.5745 3.827465 1.824198 
1 1 1  -14   16   43 o   2.3594   0.7874 -14.2079   9.7715  -9.3543   12.880 -20.7895   14.999   2.4243   1.1223   2.2945   1.1048 0.1297917 1.574853 
1 1 1  -14   16   44 o   5.1921   0.9846   30.441   10.461   26.044   14.225   35.617   15.437   4.7940   1.3977   5.5902   1.3873 -0.7962017 1.969260 
1 1 1  -14   16   45 o   8.0378   1.0577   87.059   14.336  103.657   17.043   46.903   26.509   9.9693   0.8548   6.1063   1.9350 3.863049 2.115411 
1 1 1  -14   16   46 f   4.3540   1.1579   19.851   13.109   19.583   15.873   20.426   23.250   4.2213   1.4985   4.4868   1.7657 -0.2654467 2.315861 
1 1 1  -14   16   47 o   3.7270   1.0604   0.8121   12.611 -13.6830   15.358   30.822   22.098   2.4767   1.1716   4.9774   1.7680 -2.500775 2.120898 
1 1 1  -14   16   48 o   6.8681   1.1163   46.902   14.122  100.361   28.143   28.910   16.327   8.9239   1.6372   4.8123   1.5179 4.111550 2.232579 
1 1 1  -14   17    1 o   36.300   0.6659  1280.65   45.962  1448.42   80.357  1199.07   56.034   38.002   1.0573   34.598   0.8098 3.404415 1.331756 
1 1 1  -14   17    2 o   18.487   0.6019  345.725   20.666  333.479   36.508  351.499   25.068   18.237   1.0009   18.737   0.6689 -0.4998989 1.203884 
1 1 1  -14   17    3 o   12.013   0.6265  141.714   14.211  153.326   24.996  136.169   17.275   12.366   1.0107   11.661   0.7407 0.7051439 1.253042 
1 1 1  -14   17    4 o   39.205   0.7006  1529.82   51.985  1575.47   89.989  1506.95   63.688   39.624   1.1355   38.785   0.8210 0.8395653 1.401256 
1 1 1  -14   17    5 o   30.719   0.6871  983.050   38.149  1039.17   45.871  857.167   68.703   32.214   0.7120   29.223   1.1755 2.991129 1.374294 
1 1 1  -14   17    6 o   53.123   0.8726  2867.24   85.706  2923.52  103.683  2745.81  152.292   54.000   0.9600   52.246   1.4574 1.754059 1.745216 
1 1 1  -14   17    7 o   12.945   0.6494  176.244   15.382  191.053   18.815  146.395   26.711   13.813   0.6811   12.078   1.1058 1.735024 1.298705 
1 1 1  -14   17    8 o   17.309   0.6295  311.114   19.459  325.699   23.149  275.991   35.924   18.035   0.6418   16.582   1.0832 1.453123 1.259042 
1 1 1  -14   17    9 o   32.793   0.6534  1077.60   39.435  1076.17   47.270  1080.90   71.518   32.776   0.7211   32.810   1.0899 -0.3432083E-01 1.306856 
1 1 1  -14   17   10 o   16.579   0.5989  278.369   17.868  282.053   21.158  269.209   33.360   16.782   0.6304   16.376   1.0186 0.4060383 1.197850 
1 1 1  -14   17   11 o   27.846   0.4796  776.949   26.697  783.436   37.278  770.119   38.251   27.966   0.6665   27.725   0.6898 0.2403889 0.9592001 
1 1 1  -14   17   12 o   34.006   0.5145  1159.73   34.959  1185.00   48.774  1133.04   50.132   34.389   0.7091   33.623   0.7455 0.7659950 1.028914 
1 1 1  -14   17   13 o   49.418   0.6396  2452.68   63.162  2537.63   88.589  2364.86   90.078   50.293   0.8807   48.542   0.9278 1.750839 1.279279 
1 1 1  -14   17   14 f   76.483   0.8934  5891.51  136.659  5893.44  192.354  5889.53  194.188   76.499   1.2572   76.468   1.2697 0.3075409E-01 1.786861 
1 1 1  -14   17   15 o   27.628   0.4697  764.647   25.930  758.135   35.870  771.774   37.527   27.506   0.6520   27.750   0.6762 -0.2441502 0.9393345 
1 1 1  -14   17   16 o   3.0064   0.8179   5.0707   7.1221   0.6552   9.7901   10.034   10.380   2.6077   1.0991   3.4051   1.2115 -0.7974474 1.635718 
1 1 1  -14   17   17 o   24.414   0.4505  598.272   21.946  611.223   30.221  583.822   31.921   24.696   0.6118   24.132   0.6614 0.5642910 0.9009959 
1 1 1  -14   17   18 o   28.088   0.4658  790.771   26.152  783.530   36.245  798.633   37.770   27.956   0.6483   28.221   0.6692 -0.2657681 0.9316866 
1 1 1  -14   17   19 o   21.328   0.4360  456.147   18.560  457.679   25.471  454.414   27.099   21.368   0.5960   21.289   0.6365 0.7986069E-01 0.8719670 
1 1 1  -14   17   20 o   12.159   0.4661  147.887   11.264  144.982   15.042  151.596   16.995   12.025   0.6254   12.293   0.6913 -0.2676926 0.9322137 
1 1 1  -14   17   21 o   25.188   0.5459  619.593   25.794  589.250   31.095  686.534   46.186   24.241   0.6414   26.134   0.8836 -1.892721 1.091850 
1 1 1  -14   17   22 o   43.080   0.7083  1858.70   57.359  1837.78   69.874  1901.93  100.437   42.764   0.8170   43.396   1.1572 -0.6325455 1.416537 
1 1 1  -14   17   23 o   31.864   0.6093  1017.45   36.351  1009.94   44.156  1033.25   64.034   31.716   0.6961   32.011   1.0002 -0.2956867 1.218580 
1 1 1  -14   17   24 o   16.311   0.5493  259.880   16.611  248.273   19.836  287.122   30.388   15.731   0.6305   16.890   0.8996 -1.158190 1.098533 
1 1 1  -14   17   25 o   7.9454   0.7391   58.481   10.779   51.570   12.621   77.115   20.723   7.1588   0.8815   8.7320   1.1866 -1.573218 1.478229 
1 1 1  -14   17   26 o   34.041   0.7322  1170.31   49.833  1143.06   69.301  1199.49   71.708   33.633   1.0303   34.450   1.0408 -0.8165398 1.464452 
1 1 1  -14   17   27 o   14.909   0.6633  222.625   19.698  205.640   26.466  243.719   29.494   14.277   0.9269   15.540   0.9490 -1.262531 1.326507 
1 1 1  -14   17   28 o   10.435   0.7734  111.433   15.872  117.666   21.001  103.133   24.236   10.792   0.9730   10.077   1.2026 0.7153158 1.546873 
1 1 1  -14   17   29 o   5.9524   0.8309   42.572   9.7146   63.121   12.681   13.376   15.115   7.9167   0.8009   3.9881   1.4562 3.928623 1.661897 
1 1 1  -14   17   30 o   7.5053   0.7106   57.951   10.411   62.397   13.664   51.798   16.076   7.8653   0.8686   7.1454   1.1249 0.7198367 1.421226 
1 1 1  -14   17   31 o   13.249   0.5038  177.865   13.253  192.308   18.200  161.563   19.335   13.832   0.6579   12.667   0.7632 1.165048 1.007662 
1 1 1  -14   17   32 f   8.9354   0.7685   80.559   13.263   83.085   21.937   79.104   16.650   9.0280   1.2150   8.8427   0.9414 0.1852379 1.537021 
1 1 1  -14   17   33 o   6.4997   1.0005   44.447   12.208   46.625   20.543   43.259   15.179   6.5900   1.5793   6.4095   1.2288 0.1804876 2.001020 
1 1 1  -14   17   34 o   15.194   0.6571  243.824   18.429  206.309   31.619  263.123   22.679   14.228   1.1111   16.160   0.7017 -1.931276 1.314150 
1 1 1  -14   17   35 o   5.6885   1.0687   32.484   11.795   27.581   14.328   42.799   20.780   5.0873   1.3753   6.2896   1.6363 -1.202271 2.137496 
1 1 1  -14   17   36 o   4.6808   1.1246   14.591   11.690   6.6721   13.485   38.536   23.448   3.3748   1.3394   5.9867   1.8070 -2.611824 2.249275 
1 1 1  -14   17   37 o   9.3302   0.8468   89.152   14.008   88.509   16.381   90.903   27.023   9.3318   0.8777   9.3286   1.4484 0.3209114E-02 1.693581 
1 1 1  -14   17   38 f   9.7151   0.6530   95.722   12.643   88.750   17.037  104.266   18.862   9.3261   0.9134   10.104   0.9334 -0.7779379 1.305965 
1 1 1  -14   17   39 o   16.602   0.5175  278.034   17.095  241.256   23.314  320.808   25.142   15.413   0.7563   17.791   0.7066 -2.377739 1.035020 
1 1 1  -14   17   40 o   10.627   0.6142  115.394   12.975  113.577   17.359  117.694   19.530   10.545   0.8231   10.709   0.9118 -0.1639919 1.228371 
1 1 1  -14   17   41 o   11.606   0.5959  136.013   13.712  114.468   18.283  163.713   20.731   10.563   0.8655   12.649   0.8195 -2.085959 1.191886 
1 1 1  -14   17   42 o   4.2535   1.0257   17.393   10.550   11.241   13.786   26.088   16.390   3.6425   1.3789   4.8644   1.5188 -1.221863 2.051349 
1 1 1  -14   17   43 o   8.2153   0.7265   71.079   11.870   73.068   16.118   68.723   17.547   8.3649   0.9634   8.0656   1.0878 0.2993250 1.453052 
1 1 1  -14   17   44 o   8.7131   0.7175   82.180   12.175   94.000   16.392   67.636   18.183   9.4950   0.8632   7.9312   1.1463 1.563768 1.434920 
1 1 1  -14   17   45 o   4.9778   1.0063   27.991   10.591   21.402   14.016   36.759   16.168   4.3515   1.4100   5.6042   1.4360 -1.252685 2.012513 
1 1 1  -14   17   46 o   14.356   0.6951  217.194   18.626  210.153   22.499  232.529   33.203   14.163   0.7943   14.550   1.1410 -0.3867960 1.390278 
1 1 1  -14   17   47 o   9.7050   0.8929  108.015   16.029  109.649   19.541  104.655   28.021   10.062   0.9710   9.3477   1.4988 0.7145052 1.785887 
1 1 1  -14   18    1 f   36.275   0.6886  1309.96   46.999  1351.50   82.348  1289.90   57.237   36.678   1.1226   35.873   0.7978 0.8046036 1.377188 
1 1 1  -14   18    2 o   29.989   0.6404  900.672   36.025  906.010   63.112  898.093   43.874   30.039   1.0505   29.939   0.7327 0.1005440 1.280796 
1 1 1  -14   18    3 o   30.159   0.6079  881.810   34.915  1009.57   60.970  819.472   42.590   31.720   0.9611   28.597   0.7446 3.122601 1.215788 
1 1 1  -14   18    4 o   36.518   0.7266  1374.54   48.454  1431.36   58.415  1249.22   86.754   37.791   0.7729   35.245   1.2307 2.546177 1.453260 
1 1 1  -14   18    5 o   43.595   0.7725  1928.87   62.145  1961.69   75.011  1857.05  110.965   44.231   0.8480   42.958   1.2915 1.272610 1.545028 
1 1 1  -14   18    6 o   6.3381   0.8972   43.106   10.616   47.602   13.249   35.044   17.743   6.8872   0.9618   5.7891   1.5149 1.098125 1.794442 
1 1 1  -14   18    7 o   30.954   0.6920  1005.79   38.473  1070.83   46.183  858.290   69.547   32.692   0.7063   29.216   1.1902 3.475838 1.384035 
1 1 1  -14   18    8 f   40.148   0.7507  1663.02   54.955  1732.26   66.192  1509.42   98.589   41.568   0.7962   38.727   1.2729 2.841129 1.501365 
1 1 1  -14   18    9 o   28.566   0.6123  805.304   32.290  785.043   38.580  852.686   59.000   27.992   0.6891   29.140   1.0123 -1.148556 1.224640 
1 1 1  -14   18   10 f   30.705   0.6428  954.666   35.998  967.411   43.024  924.920   65.730   31.072   0.6923   30.338   1.0833 0.7341614 1.285638 
1 1 1  -14   18   11 o   10.510   0.5010  110.591   10.516  108.719   14.448  112.700   15.334   10.416   0.6936   10.604   0.7230 -0.1879940 1.001909 
1 1 1  -14   18   12 o   16.568   0.4479  275.799   14.790  287.385   20.373  262.889   21.505   16.938   0.6014   16.197   0.6638 0.7409458 0.8957328 
1 1 1  -14   18   13 o   55.130   0.6886  3054.86   75.898  3102.28  106.400  3005.73  108.298   55.570   0.9573   54.690   0.9901 0.8803482 1.377258 
1 1 1  -14   18   14 o   31.128   0.4888  970.825   30.418  950.095   42.284  993.059   43.791   30.784   0.6868   31.472   0.6957 -0.6872902 0.9776049 
1 1 1  -14   18   15 o   17.536   0.4376  308.052   15.315  306.026   20.941  310.381   22.456   17.476   0.5992   17.597   0.6381 -0.1214657 0.8752773 
1 1 1  -14   18   16 o   36.684   0.5271  1349.60   38.656  1329.32   53.678  1371.43   55.715   36.400   0.7373   36.969   0.7535 -0.5692940 1.054275 
1 1 1  -14   18   17 o   13.136   0.4505  173.171   11.753  174.498   15.762  171.509   17.640   13.194   0.5973   13.077   0.6745 0.1176739 0.9009293 
1 1 1  -14   18   18 o   21.321   0.4404  455.471   18.736  451.788   25.574  459.739   27.527   21.229   0.6023   21.412   0.6428 -0.1823559 0.8808945 
1 1 1  -14   18   19 o   17.569   0.5194  302.852   17.074  290.961   20.575  329.146   30.596   17.037   0.6038   18.100   0.8452 -1.062792 1.038746 
1 1 1  -14   18   20 o   25.314   0.5429  624.232   25.823  590.226   31.146  699.004   46.185   24.260   0.6419   26.369   0.8758 -2.108662 1.085824 
1 1 1  -14   18   21 o   11.455   0.6085  131.584   12.516  131.095   14.740  132.848   23.694   11.431   0.6447   11.478   1.0321 -0.4708290E-01 1.216934 
1 1 1  -14   18   22 o   29.232   0.5940  864.573   32.309  873.451   39.200  845.768   57.052   29.499   0.6644   28.964   0.9849 0.5354462 1.188048 
1 1 1  -14   18   23 o   37.877   0.6638  1441.98   47.110  1437.26   57.324  1451.80   82.687   37.827   0.7577   37.928   1.0901 -0.1007423 1.327547 
1 1 1  -14   18   24 o   20.687   0.5656  436.776   21.470  447.109   25.850  413.796   38.551   21.111   0.6122   20.264   0.9512 0.8474331 1.131233 
1 1 1  -14   18   25 o   28.701   0.5868  811.693   31.561  780.484   38.098  879.959   56.345   27.872   0.6834   29.529   0.9541 -1.657486 1.173600 
1 1 1  -14   18   26 o   21.553   0.5667  479.712   23.063  428.842   38.582  507.995   28.768   20.616   0.9357   22.491   0.6395 -1.875734 1.133413 
1 1 1  -14   18   27 o   16.719   0.5749  292.913   18.015  245.737   29.966  319.616   22.545   15.598   0.9606   17.839   0.6319 -2.241139 1.149758 
1 1 1  -14   18   28 o   15.745   0.5680  250.587   17.351  245.926   28.044  253.477   22.086   15.612   0.8981   15.878   0.6955 -0.2661190 1.135924 
1 1 1  -14   18   29 f   7.8164   0.8528   65.960   12.361   49.603   18.960   78.053   16.302   6.8414   1.4316   8.7915   0.9272 -1.950051 1.705642 
1 1 1  -14   18   30 o   42.504   0.5896  1821.75   50.086  1741.07   70.526  1903.85   71.143   41.548   0.8487   43.460   0.8185 -1.911900 1.179107 
1 1 1  -14   18   31 o   8.3453   0.8093   71.679   13.082   67.233   20.944   74.523   16.751   8.1114   1.2910   8.5792   0.9763 -0.4678001 1.618599 
1 1 1  -14   18   32 o   23.159   0.6159  557.397   26.467  498.331   45.780  587.050   32.437   22.163   1.0328   24.155   0.6714 -1.991974 1.231853 
1 1 1  -14   18   33 o   9.9619   0.7670  105.295   14.259   87.854   23.835  115.017   17.795   9.2560   1.2875   10.668   0.8340 -1.411764 1.534057 
1 1 1  -14   18   34 o   15.393   0.7227  242.169   22.135  222.413   32.025  260.240   30.629   14.773   1.0839   16.014   0.9564 -1.240178 1.445462 
1 1 1  -14   18   35 o   4.6477   1.0963   18.807   11.200   13.915   13.321   30.600   20.684   3.8912   1.3737   5.4042   1.7089 -1.513011 2.192552 
1 1 1  -14   18   36 o   6.3168   1.0361   41.379   12.022   38.553   14.352   48.025   22.010   6.0135   1.2347   6.6201   1.6642 -0.6066074 2.072216 
1 1 1  -14   18   37 o   4.1818   1.0920   15.227   11.262   15.718   13.253   13.953   21.363   4.0115   1.3729   4.3521   1.6984 -0.3405738 2.183912 
1 1 1  -14   18   38 o   6.0948   0.9257   40.563   10.838   42.936   14.244   37.300   16.702   6.3499   1.1645   5.8397   1.4393 0.5102882 1.851370 
1 1 1  -14   18   39 o   7.3949   0.8515   57.158   11.930   39.176   15.938   80.075   17.993   5.9817   1.3627   8.8080   1.0214 -2.826350 1.702954 
1 1 1  -14   18   40 o   7.4915   0.8212   58.004   11.722   42.502   15.457   78.988   17.984   6.2496   1.2797   8.7334   1.0296 -2.483801 1.642455 
1 1 1  -14   18   41 o   11.293   0.5988  131.538   13.454  137.444   18.397  124.748   19.726   11.585   0.7940   11.002   0.8965 0.5834770 1.197561 
1 1 1  -14   18   42 o   10.562   0.6252  115.566   13.159  116.955   17.943  113.949   19.358   10.647   0.8426   10.477   0.9238 0.1701584 1.250368 
1 1 1  -14   18   43 o   6.8350   0.8734   49.713   11.363   26.283   14.821   83.123   17.698   4.7959   1.4341   8.8740   0.9972 -4.078109 1.746723 
1 1 1  -14   18   44 o   2.8574   0.8891  -0.9779   9.7524   0.8175   12.608  -3.6518   15.387   2.8306   1.2215   2.8841   1.2922 -0.5358076E-01 1.778152 
1 1 1  -14   18   45 o   8.0586   0.8329   76.141   12.089   99.716   16.397   48.066   17.894   9.7401   0.8417   6.3771   1.4374 3.363007 1.665715 
1 1 1  -14   18   46 o   7.6457   1.0180   65.928   14.283   58.098   17.353   82.372   25.148   7.0994   1.2687   8.1920   1.5923 -1.092584 2.035926 
1 1 1  -14   19    1 o   57.713   0.8924  3328.50   97.140  3427.28  169.266  3279.99  118.618   58.285   1.4521   57.142   1.0379 1.143074 1.784870 
1 1 1  -14   19    2 o   27.487   0.6095  744.183   31.596  798.746   55.597  718.154   38.400   28.205   0.9856   26.770   0.7172 1.435158 1.218949 
1 1 1  -14   19    3 o   38.851   0.8340  1520.98   64.674  1576.89   89.780  1460.67   93.243   39.603   1.1335   38.099   1.2237 1.504208 1.667997 
1 1 1  -14   19    4 f   35.605   0.8081  1283.87   57.123  1406.70   78.974  1149.10   82.725   37.418   1.0553   33.791   1.2240 3.626488 1.616150 
1 1 1  -14   19    5 o   36.522   0.8162  1351.61   59.158  1486.59   81.811  1203.68   85.645   38.463   1.0635   34.581   1.2383 3.882557 1.632335 
1 1 1  -14   19    6 o   46.290   0.9158  2166.92   84.442  2304.68  116.971  2016.98  122.029   47.851   1.2222   44.729   1.3641 3.121727 1.831550 
1 1 1  -14   19    7 o   25.649   0.7112  664.407   36.267  705.917   49.726  617.235   53.009   26.517   0.9376   24.781   1.0696 1.736128 1.422358 
1 1 1  -14   19    8 f   6.0041   1.0034   37.917   11.842   36.377   17.403   39.245   16.160   5.8878   1.4796   6.1204   1.3558 -0.2326560 2.006882 
1 1 1  -14   19    9 o   40.890   0.7575  1723.11   56.589  1789.70   68.203  1576.00  101.382   42.238   0.8074   39.542   1.2820 2.696400 1.515011 
1 1 1  -14   19   10 o   11.042   0.5248  122.586   11.549  117.949   16.862  126.683   15.850   10.844   0.7775   11.241   0.7050 -0.3974104 1.049555 
1 1 1  -14   19   11 o   21.667   0.4554  470.596   19.717  472.492   27.368  468.550   28.432   21.714   0.6302   21.621   0.6575 0.9282112E-01 0.9107534 
1 1 1  -14   19   12 o   33.580   0.5129  1131.82   34.416  1153.49   47.917  1108.74   49.464   33.915   0.7064   33.245   0.7439 0.6695023 1.025895 
1 1 1  -14   19   13 o   9.8018   0.5298   98.733   10.123  111.447   13.505   82.423   15.295   10.544   0.6404   9.0596   0.8441 1.484423 1.059556 
1 1 1  -14   19   14 o   10.127   0.5215  106.159   10.230  123.255   13.668   84.382   15.426   11.089   0.6163   9.1658   0.8415 1.923123 1.043041 
1 1 1  -14   19   15 o   10.790   0.5879  116.616   11.717  116.082   14.076  117.823   21.146   10.759   0.6542   10.821   0.9771 -0.6169319E-01 1.175859 
1 1 1  -14   19   16 o   11.966   0.5533  139.163   12.214  132.352   14.513  155.702   22.613   11.489   0.6316   12.443   0.9086 -0.9545107 1.106583 
1 1 1  -14   19   17 o   26.325   0.5555  696.463   27.347  697.611   33.248  694.062   48.080   26.378   0.6302   26.273   0.9150 0.1050358 1.111056 
1 1 1  -14   19   18 o   19.294   0.5207  365.211   18.732  351.191   22.505  396.832   33.798   18.717   0.6012   19.872   0.8504 -1.154699 1.041435 
1 1 1  -14   19   19 o   10.803   0.5766  112.674   11.522  105.768   13.689  129.454   21.339   10.267   0.6666   11.340   0.9409 -1.072723 1.153116 
1 1 1  -14   19   20 o   22.076   0.5417  488.242   22.255  485.657   26.898  493.850   39.622   22.003   0.6112   22.149   0.8944 -0.1456394 1.083346 
1 1 1  -14   19   21 o   14.950   0.4536  225.011   13.480  232.149   18.264  216.471   19.977   15.214   0.6002   14.685   0.6802 0.5288210 0.9071407 
1 1 1  -14   19   22 o   4.1654   0.9802   15.156   8.6113   13.170   9.9735   20.974   17.070   3.6674   1.1895   4.6634   1.5582 -0.9959869 1.960379 
1 1 1  -14   19   23 o   25.832   0.5719  667.969   27.511  662.133   33.245  680.648   49.003   25.682   0.6473   25.982   0.9430 -0.2999496 1.143772 
1 1 1  -14   19   24 o   24.217   0.5701  586.054   25.605  579.023   30.807  601.756   46.043   24.013   0.6415   24.421   0.9427 -0.4082508 1.140238 
1 1 1  -14   19   25 o   4.9831   0.9172   16.001   9.4409   3.9796   10.913   51.769   18.823   2.9592   1.1945   7.0070   1.3922 -4.047805 1.834442 
1 1 1  -14   19   26 f   18.017   0.5716  322.244   18.906  315.348   22.518  338.722   34.807   17.719   0.6354   18.314   0.9503 -0.5952435 1.143137 
1 1 1  -14   19   27 o   16.329   0.5669  274.413   17.597  248.592   29.144  289.228   22.075   15.691   0.9286   16.967   0.6505 -1.275220 1.133839 
1 1 1  -14   19   28 o   26.553   0.6647  712.291   35.294  715.774   49.578  708.711   50.256   26.621   0.9312   26.485   0.9488 0.1366692 1.329388 
1 1 1  -14   19   29 o   27.053   0.6769  738.970   36.598  700.825   50.805  780.115   52.764   26.326   0.9649   27.780   0.9497 -1.454163 1.353864 
1 1 1  -14   19   30 o   13.887   0.6172  198.645   16.417  180.404   26.749  209.667   20.793   13.344   1.0023   14.431   0.7204 -1.087133 1.234383 
1 1 1  -14   19   31 o   24.219   0.6098  602.652   27.619  562.842   47.671  622.766   33.886   23.561   1.0117   24.877   0.6811 -1.316175 1.219572 
1 1 1  -14   19   32 o   23.645   0.6110  573.874   27.036  540.969   46.728  590.433   33.148   23.078   1.0124   24.212   0.6845 -1.133907 1.222085 
1 1 1  -14   19   33 o   20.204   0.6027  414.986   22.808  407.226   39.775  418.787   27.839   20.021   0.9933   20.388   0.6827 -0.3668060 1.205342 
1 1 1  -14   19   34 o   8.7501   0.7550   70.779   12.503   56.424   15.005  103.387   22.615   7.4447   1.0078   10.056   1.1245 -2.610856 1.509987 
1 1 1  -14   19   35 o   14.447   0.6159  211.619   16.692  211.098   20.345  212.691   29.195   14.458   0.7036   14.437   1.0111 0.2098465E-01 1.231851 
1 1 1  -14   19   36 o   12.784   0.6433  163.443   15.515  157.297   18.863  176.297   27.278   12.458   0.7571   13.111   1.0403 -0.6533604 1.286584 
1 1 1  -14   19   37 o   6.4261   0.8590   44.057   10.722   48.804   14.678   38.626   15.699   6.8853   1.0659   5.9668   1.3474 0.9184990 1.717987 
1 1 1  -14   19   38 o   20.864   0.4938  441.465   20.598  425.157   28.775  458.604   29.499   20.468   0.7030   21.261   0.6937 -0.7939072 0.9876235 
1 1 1  -14   19   39 o   7.8656   0.7550   63.631   11.691   49.607   15.812   80.547   17.366   6.8958   1.1465   8.8355   0.9827 -1.939791 1.510022 
1 1 1  -14   19   40 o   7.4320   0.8417   60.798   11.757   71.325   15.740   47.514   17.682   8.3084   0.9472   6.5555   1.3917 1.752968 1.683460 
1 1 1  -14   19   41 o   3.5910   0.9427   5.7755   10.239  -8.3235   13.744   23.360   15.349   2.5621   1.1764   4.6198   1.4733 -2.057620 1.885344 
1 1 1  -14   19   42 f   11.960   0.6007  147.934   14.093  112.512   19.201  189.296   20.749   10.372   0.9256   13.547   0.7658 -3.175523 1.201346 
1 1 1  -14   19   43 o   10.410   0.6272  113.638   12.929  115.349   17.222  111.429   19.572   10.535   0.8174   10.285   0.9515 0.2495251 1.254389 
1 1 1  -14   19   44 o   2.5567   0.8339  -7.8600   9.8705  -5.0369   12.842 -11.9347   15.429   2.5534   1.1589   2.5600   1.1994 -0.6625175E-02 1.667803 
1 1 1  -14   19   45 o   3.6328   0.9904   10.125   10.904  -0.7657   15.266   21.470   15.581   2.9546   1.3076   4.3109   1.4880 -1.356300 1.980870 
1 1 1  -14   19   46 o   7.8434   1.0033   70.537   14.603   64.224   17.818   83.454   25.489   7.5477   1.1803   8.1390   1.6228 -0.5912652 2.006643 
1 1 1  -14   20    1 o   9.8874   0.6833   98.422   12.336   97.770   22.623   98.698   14.716   9.8543   1.1479   9.9206   0.7417 -0.6627750E-01 1.366626 
1 1 1  -14   20    2 o   10.561   0.6805  114.602   13.469  119.844   16.611  104.538   23.016   10.931   0.7598   10.191   1.1292 0.7401342 1.361053 
1 1 1  -14   20    3 o   28.589   0.6411  821.399   33.939  822.349   40.911  819.304   60.784   28.639   0.7143   28.540   1.0649 0.9889412E-01 1.282239 
1 1 1  -14   20    4 o   16.642   0.6427  295.685   19.120  322.418   23.073  237.085   34.161   17.937   0.6432   15.348   1.1129 2.588546 1.285367 
1 1 1  -14   20    5 o   44.719   0.8041  2064.54   65.870  2148.19   79.593  1882.71  117.342   46.258   0.8603   43.180   1.3588 3.078125 1.608216 
1 1 1  -14   20    6 o   37.922   0.8085  1441.39   61.135  1299.14   83.534  1605.45   89.711   35.913   1.1630   39.932   1.1233 -4.019653 1.616912 
1 1 1  -14   20    7 o   25.373   0.7035  645.310   35.592  622.987   48.195  672.089   52.786   24.895   0.9680   25.850   1.0210 -0.9549656 1.406911 
1 1 1  -14   20    8 o   22.134   0.6973  497.157   30.519  530.823   41.105  455.801   45.558   22.987   0.8941   21.280   1.0704 1.707146 1.394696 
1 1 1  -14   20    9 o   20.385   0.6776  412.194   27.367  379.522   35.845  457.850   42.373   19.433   0.9223   21.336   0.9930 -1.902967 1.355217 
1 1 1  -14   20   10 o   26.868   0.6470  725.257   34.760  738.869   49.753  712.276   48.585   27.114   0.9175   26.622   0.9125 0.4916782 1.294011 
1 1 1  -14   20   11 o   9.3365   0.7028   87.501   13.101   80.715   18.089   94.989   19.001   8.9557   1.0099   9.7173   0.9777 -0.7616043 1.405647 
1 1 1  -14   20   12 o   20.702   0.6034  430.471   24.980  423.291   34.957  437.964   35.710   20.526   0.8515   20.878   0.8552 -0.3522816 1.206854 
1 1 1  -14   20   13 o   3.8919   0.9228   8.1498   9.8978  -6.7901   13.127   27.838   15.069   2.6231   1.1828   5.1606   1.4168 -2.537534 1.845648 
1 1 1  -14   20   14 o   15.519   0.5992  242.440   18.546  248.829   25.487  235.250   27.037   15.740   0.8096   15.298   0.8837 0.4418812 1.198497 
1 1 1  -14   20   15 o   10.415   0.5781  105.414   11.567   97.097   14.245  121.511   19.819   9.8368   0.7241   10.994   0.9013 -1.157049 1.156170 
1 1 1  -14   20   16 o   5.9830   0.8672   42.550   9.0806   49.473   10.689   24.598   17.213   7.0197   0.7614   4.9463   1.5584 2.073433 1.734399 
1 1 1  -14   20   17 o   23.131   0.4460  536.605   20.605  535.463   28.389  537.877   29.952   23.107   0.6143   23.156   0.6467 -0.4842949E-01 0.8919932 
1 1 1  -14   20   18 o   11.018   0.4792  119.982   10.451  109.510   13.645  134.846   16.256   10.446   0.6531   11.589   0.7014 -1.142479 0.9583520 
1 1 1  -14   20   19 o   11.493   0.4721  131.495   10.767  124.480   14.212  140.944   16.495   11.138   0.6380   11.848   0.6961 -0.7099009 0.9442486 
1 1 1  -14   20   20 o   8.1622   0.5631   65.568   9.0944   57.127   11.874   77.549   14.145   7.5402   0.7874   8.7842   0.8052 -1.243968 1.126155 
1 1 1  -14   20   21 o   20.671   0.4455  428.007   18.393  415.410   25.238  442.276   26.861   20.348   0.6202   20.993   0.6398 -0.6454449 0.8910062 
1 1 1  -14   20   22 o   11.072   0.4925  122.867   10.874  119.288   14.748  127.131   16.097   10.897   0.6767   11.247   0.7157 -0.3495235 0.9849530 
1 1 1  -14   20   23 o   11.339   0.6337  132.787   12.850  136.991   15.240  122.443   23.904   11.679   0.6524   10.999   1.0866 0.6797304 1.267464 
1 1 1  -14   20   24 o   35.119   0.6464  1242.45   42.436  1238.90   51.536  1249.94   74.790   35.097   0.7342   35.142   1.0641 -0.4510498E-01 1.292812 
1 1 1  -14   20   25 o   15.114   0.5697  221.913   16.035  208.824   19.170  252.410   29.262   14.416   0.6649   15.813   0.9252 -1.397406 1.139377 
1 1 1  -14   20   26 o   24.419   0.5857  601.331   26.403  602.038   31.755  599.748   47.519   24.478   0.6486   24.360   0.9754 0.1189747 1.171360 
1 1 1  -14   20   27 o   20.417   0.5564  419.182   21.671  422.101   36.676  417.617   26.861   20.450   0.8967   20.384   0.6589 0.6550789E-01 1.112756 
1 1 1  -14   20   28 o   31.252   0.6121  986.453   36.391  982.873   61.789  988.355   45.030   31.164   0.9913   31.339   0.7184 -0.1752605 1.224293 
1 1 1  -14   20   29 o   3.2897   0.9789   0.9848   10.863   6.0855   16.901  -2.6058   14.180   3.6519   1.4822   2.9275   1.2790 0.7243435 1.957735 
1 1 1  -14   20   30 o   13.217   0.7569  176.074   20.007   0.0000   0.0000  176.074   20.007  ?   ?    13.217   0.7569      ?      ? 
1 1 1  -14   20   31 o   19.444   0.5910  379.951   21.782  389.036   37.501  375.326   26.758   19.586   0.9573   19.302   0.6931 0.2841434 1.181922 
1 1 1  -14   20   32 o   8.8893   0.8053   80.862   13.780   79.992   22.726   81.368   17.330   8.8260   1.2874   8.9527   0.9679 -0.1267023 1.610677 
1 1 1  -14   20   33 o   26.600   0.7120  722.294   37.765  675.533   54.202  766.409   52.647   25.738   1.0529   27.461   0.9586 -1.722120 1.423923 
1 1 1  -14   20   34 f   10.025   0.6950   95.648   13.322   80.834   16.195  126.646   23.427   8.9177   0.9080   11.131   1.0523 -2.213675 1.389923 
1 1 1  -14   20   35 o   3.1667   0.9618  -5.1695   10.650 -12.6795   12.948   10.538   18.725   2.3364   1.0960   3.9970   1.5809 -1.660596 1.923635 
1 1 1  -14   20   36 o   23.657   0.5739  552.780   26.021  515.223   32.009  625.952   44.679   22.553   0.7096   24.761   0.9022 -2.208158 1.147855 
1 1 1  -14   20   37 o   12.155   0.5606  151.894   13.494  168.441   18.599  133.504   19.608   12.879   0.7221   11.430   0.8577 1.448979 1.121186 
1 1 1  -14   20   38 o   7.7864   0.7173   63.110   11.075   67.653   15.105   57.827   16.287   8.1116   0.9311   7.4613   1.0914 0.6503353 1.434614 
1 1 1  -14   20   39 o   24.638   0.5012  618.107   24.684  594.326   34.745  642.344   35.076   24.153   0.7193   25.123   0.6981 -0.9702187 1.002325 
1 1 1  -14   20   40 o   5.7960   0.9577   36.743   10.932   29.126   14.610   46.431   16.478   5.1059   1.3923   6.4861   1.3153 -1.380206 1.915334 
1 1 1  -14   20   41 o   3.7482   1.0063   12.285   10.301   10.475   13.538   14.772   15.873   3.5350   1.3597   3.9613   1.4839 -0.4263055 2.012636 
1 1 1  -14   20   42 o   13.469   0.5518  187.346   14.817  167.714   20.456  209.012   21.490   12.714   0.8045   14.224   0.7554 -1.509777 1.103558 
1 1 1  -14   20   43 o   8.2760   0.7354   74.609   11.887   82.241   15.832   64.747   17.996   8.8405   0.8954   7.7116   1.1668 1.128960 1.470810 
1 1 1  -14   20   44 f   9.5978   0.6566   98.395   12.547  101.116   17.135   95.250   18.425   9.7734   0.8766   9.4222   0.9777 0.3511219 1.313155 
1 1 1  -14   20   45 o   6.6843   0.9521   53.058   12.284   55.493   17.210   50.529   17.538   6.8817   1.2980   6.4870   1.3934 0.3947206 1.904287 
1 1 1  -14   21    1 o   22.071   0.6179  484.320   25.239  476.174   30.280  502.867   45.687   21.789   0.6948   22.353   1.0219 -0.5641422 1.235762 
1 1 1  -14   21    2 o   37.731   0.6943  1400.88   49.116  1345.92   59.300  1520.96   87.653   36.614   0.8098   38.849   1.1281 -2.235329 1.388679 
1 1 1  -14   21    3 o   20.828   0.6084  432.933   23.289  428.613   27.830  443.023   42.536   20.674   0.6731   20.982   1.0136 -0.3080196 1.216721 
1 1 1  -14   21    4 o   28.060   0.6183  767.075   32.276  728.738   38.613  855.986   58.803   26.953   0.7163   29.166   1.0081 -2.213633 1.236640 
1 1 1  -14   21    5 o   25.454   0.6792  649.749   34.576  649.749   34.576   0.0000   0.0000   25.454   0.6792  ?   ?       ?      ? 
1 1 1  -14   21    6 o   9.4370   0.7870   89.404   14.854   89.404   14.854   0.0000   0.0000   9.4370   0.7870  ?   ?       ?      ? 
1 1 1  -14   21    7 o   30.234   0.7142  917.105   43.187  917.105   43.187   0.0000   0.0000   30.234   0.7142  ?   ?       ?      ? 
1 1 1  -14   21    8 o   10.057   0.7639  101.538   15.366  101.538   15.366   0.0000   0.0000   10.057   0.7639  ?   ?       ?      ? 
1 1 1  -14   21    9 f   2.6152   0.7982  -5.1935   8.4620   5.3883   11.085 -19.9738   13.100   3.0873   1.2178   2.1430   1.0321 0.9443052 1.596332 
1 1 1  -14   21   10 o   14.651   0.5457  214.964   15.540  213.191   19.734  217.857   25.212   14.579   0.6768   14.724   0.8562 -0.1450567 1.091377 
1 1 1  -14   21   11 o   25.523   0.6327  655.006   32.290  667.477   45.576  642.438   45.755   25.769   0.8843   25.278   0.9050 0.4910316 1.265350 
1 1 1  -14   21   12 o   30.294   0.9422  923.092   57.087  923.092   57.087   0.0000   0.0000   30.294   0.9422  ?   ?       ?      ? 
1 1 1  -14   21   13 o   15.958   0.6480  255.499   20.251  253.101   26.058  259.157   32.180   15.873   0.8208   16.044   1.0029 -0.1708536 1.295941 
1 1 1  -14   21   14 o   21.470   0.6364  457.227   27.013  424.015   35.153  505.120   42.214   20.537   0.8558   22.403   0.9422 -1.865726 1.272842 
1 1 1  -14   21   15 o   11.398   0.5685  133.043   12.615  118.339   19.617  143.410   16.472   10.844   0.9045   11.953   0.6890 -1.109487 1.137072 
1 1 1  -14   21   16 o   19.639   0.5237  393.976   19.931  358.820   31.619  417.155   25.674   18.887   0.8370   20.391   0.6296 -1.503334 1.047374 
1 1 1  -14   21   17 o   16.300   0.5090  268.045   16.202  260.973   25.681  272.722   20.883   16.112   0.7969   16.487   0.6333 -0.3745766 1.017933 
1 1 1  -14   21   18 o   22.575   0.5290  509.097   23.217  523.373   37.775  500.431   29.432   22.817   0.8278   22.333   0.6590 0.4841175 1.058041 
1 1 1  -14   21   19 o   15.748   0.5435  258.232   16.411  210.829   25.726  290.759   21.310   14.472   0.8888   17.024   0.6259 -2.551646 1.087075 
1 1 1  -14   21   20 o   18.134   0.5272  332.023   18.590  324.644   29.852  336.697   23.759   17.957   0.8312   18.312   0.6487 -0.3543625 1.054397 
1 1 1  -14   21   21 o   14.393   0.4656  207.821   13.373  204.402   18.252  211.784   19.650   14.267   0.6396   14.519   0.6767 -0.2517567 0.9311598 
1 1 1  -14   21   22 o   5.8393   0.7946   37.566   8.8604   50.658   11.994   21.838   13.146   7.0908   0.8457   4.5878   1.3454 2.503000 1.589121 
1 1 1  -14   21   23 o   13.358   0.4794  178.937   12.790  165.968   17.663  193.230   18.543   12.850   0.6873   13.867   0.6686 -1.017178 0.9588724 
1 1 1  -14   21   24 o   3.2240   0.9387  -0.7143   8.8302  -5.3386   10.196   13.164   17.663   2.3053   1.0407   4.1428   1.5626 -1.837424 1.877456 
1 1 1  -14   21   25 o   7.7422   0.8088   56.660   11.070   52.374   12.726   69.988   22.442   7.2049   0.8832   8.2795   1.3553 -1.074550 1.617639 
1 1 1  -14   21   26 o   34.160   0.6428  1170.64   41.165  1156.67   50.016  1199.97   72.475   33.902   0.7377   34.418   1.0529 -0.5158272 1.285574 
1 1 1  -14   21   27 f   8.5017   0.8372   77.864   11.876   81.543   13.886   67.841   22.920   8.9963   0.7717   8.0070   1.4860 0.9893074 1.674410 
1 1 1  -14   21   28 o   22.430   0.5680  508.363   24.280  504.325   41.025  510.540   30.121   22.332   0.9185   22.528   0.6685 -0.1959286 1.136024 
1 1 1  -14   21   29 o   18.511   0.5526  340.623   19.715  363.997   33.039  327.696   24.570   18.978   0.8705   18.044   0.6808 0.9341030 1.105101 
1 1 1  -14   21   30 o   20.972   0.6935  443.129   29.089   0.0000   0.0000  443.129   29.089  ?   ?    20.972   0.6935      ?      ? 
1 1 1  -14   21   31 o   19.171   0.6973  370.459   26.735   0.0000   0.0000  370.459   26.735  ?   ?    19.171   0.6973      ?      ? 
1 1 1  -14   21   32 o   4.7505   1.0734   23.231   12.213   10.145   19.264   32.026   15.792   4.0407   1.6018   5.4604   1.4293 -1.419647 2.146788 
1 1 1  -14   21   33 o   15.512   0.6087  243.051   17.666  240.902   21.446  247.586   31.161   15.446   0.6942   15.578   1.0002 -0.1321459 1.217471 
1 1 1  -14   21   34 o   3.9448   0.9695   13.283   11.260   25.392   13.094 -21.0871   22.061   4.8584   1.3153   3.0313   1.4247 1.827108 1.939045 
1 1 1  -14   21   35 o   7.9942   0.8516   60.683   12.690   46.420   15.351   91.459   22.550   6.5976   1.2079   9.3908   1.2007 -2.793274 1.703123 
1 1 1  -14   21   36 o   16.293   0.5020  269.293   16.336  250.209   22.835  289.296   23.378   15.696   0.7274   16.890   0.6921 -1.193851 1.004070 
1 1 1  -14   21   37 o   17.046   0.4989  295.205   17.005  287.956   23.878  302.665   24.224   16.833   0.7093   17.260   0.7017 -0.4274998 0.9977360 
1 1 1  -14   21   38 o   19.416   0.4931  383.539   19.143  371.115   26.905  396.278   27.243   19.095   0.7045   19.738   0.6901 -0.6437492 0.9861987 
1 1 1  -14   21   39 o   5.6523   0.9215   34.806   10.337   24.748   13.960   47.017   15.381   4.7313   1.3861   6.5733   1.2147 -1.841980 1.842994 
1 1 1  -14   21   40 o   6.6411   0.8619   49.756   10.894   63.017   14.946   34.723   15.913   7.7630   0.9626   5.5192   1.4300 2.243742 1.723807 
1 1 1  -14   21   41 o   10.880   0.6103  123.117   13.260  117.835   18.154  129.158   19.414   10.635   0.8535   11.124   0.8726 -0.4891853 1.220621 
1 1 1  -14   21   42 o   6.8665   0.8720   54.222   11.328   65.381   15.246   40.469   16.925   7.8549   0.9705   5.8782   1.4489 1.976768 1.743915 
1 1 1  -14   21   43 o   3.7714   0.9955   14.426   10.186   17.438   13.259   10.087   15.912   3.9696   1.3725   3.5732   1.4424 0.3963723 1.991018 
1 1 1  -14   21   44 o   10.954   0.6354  128.278   13.920  130.474   19.718  126.096   19.655   11.053   0.8920   10.856   0.9053 0.1974058 1.270886 
1 1 1  -14   22    1 o   24.016   0.6921  578.613   33.244  578.613   33.244   0.0000   0.0000   24.016   0.6921  ?   ?       ?      ? 
1 1 1  -14   22    2 o   33.698   0.7614  1139.99   51.317  1139.99   51.317   0.0000   0.0000   33.698   0.7614  ?   ?       ?      ? 
1 1 1  -14   22    3 o   16.815   0.6681  283.576   22.469  283.576   22.469   0.0000   0.0000   16.815   0.6681  ?   ?       ?      ? 
1 1 1  -14   22    4 o   10.591   0.7293  112.569   15.449  112.569   15.449   0.0000   0.0000   10.591   0.7293  ?   ?       ?      ? 
1 1 1  -14   22    5 o   4.6621   1.1904   22.776   11.138   22.776   11.138   0.0000   0.0000   4.6621   1.1904  ?   ?       ?      ? 
1 1 1  -14   22    6 o   20.922   0.6619  438.978   27.694  438.978   27.694   0.0000   0.0000   20.922   0.6619  ?   ?       ?      ? 
1 1 1  -14   22    7 o   27.217   0.6880  743.084   37.450  743.084   37.450   0.0000   0.0000   27.217   0.6880  ?   ?       ?      ? 
1 1 1  -14   22    8 o   27.239   0.4823  744.129   26.274  731.786   36.920  756.794   37.398   27.010   0.6834   27.468   0.6808 -0.4579754 0.9646412 
1 1 1  -14   22    9 o   13.856   0.4773  192.385   13.213  196.525   19.241  188.692   18.175   13.996   0.6874   13.716   0.6626 0.2802124 0.9546970 
1 1 1  -14   22   10 o   37.433   0.5474  1408.57   40.944  1458.79   57.380  1356.47   58.441   38.118   0.7527   36.749   0.7951 1.369682 1.094874 
1 1 1  -14   22   11 o   17.933   0.4496  321.980   16.107  310.751   22.142  334.602   23.475   17.602   0.6290   18.264   0.6427 -0.6618404 0.8992127 
1 1 1  -14   22   12 o   11.538   0.4927  134.641   11.274  144.118   15.352  123.548   16.609   11.986   0.6404   11.091   0.7488 0.8948154 0.9853238 
1 1 1  -14   22   13 o   27.041   0.4736  734.062   25.582  736.805   35.356  731.047   37.063   27.096   0.6524   26.985   0.6867 0.1112175 0.9472231 
1 1 1  -14   22   14 o   18.552   0.5772  342.724   19.150  338.633   22.452  353.649   36.688   18.373   0.6110   18.730   0.9794 -0.3570385 1.154332 
1 1 1  -14   22   15 o   30.157   0.6318  918.269   34.464  922.424   40.868  908.037   64.129   30.317   0.6740   29.998   1.0689 0.3188801 1.263654 
1 1 1  -14   22   16 o   23.875   0.4570  572.290   21.766  577.876   29.828  565.928   31.834   24.003   0.6213   23.748   0.6703 0.2552643 0.9139512 
1 1 1  -14   22   17 o   21.709   0.5261  473.047   22.262  475.779   35.771  471.319   28.442   21.748   0.8224   21.669   0.6563 0.7913399E-01 1.052147 
1 1 1  -14   22   18 o   10.337   0.5671  109.647   11.447   95.547   17.502  120.188   15.133   9.7361   0.8988   10.937   0.6918 -1.201144 1.134254 
1 1 1  -14   22   19 o   4.3975   0.8866   20.161   8.3997   13.956   12.229   25.703   11.557   3.8573   1.3188   4.9376   1.1853 -1.080362 1.773191 
1 1 1  -14   22   20 o   8.0146   0.6816   66.128   10.698   56.392   16.062   73.890   14.341   7.4645   1.0759   8.5647   0.8372 -1.100147 1.363243 
1 1 1  -14   22   21 o   40.709   0.7005  1687.63   54.050  1633.86   91.747  1716.21   66.890   40.138   1.1429   41.281   0.8102 -1.142586 1.400934 
1 1 1  -14   22   22 o   16.358   0.5484  270.727   17.328  264.056   28.274  274.740   21.930   16.182   0.8736   16.535   0.6631 -0.3534355 1.096791 
1 1 1  -14   22   23 o   7.9302   0.6943   62.553   10.856   69.489   17.161   57.926   14.017   8.2860   1.0355   7.5744   0.9253 0.7116361 1.388683 
1 1 1  -14   22   24 o   15.070   0.6740  227.570   20.229  207.423   27.162  252.663   30.313   14.328   0.9479   15.811   0.9586 -1.483649 1.348090 
1 1 1  -14   22   25 o   9.8323   0.7839   96.751   15.308   85.453   20.304  111.633   23.302   9.1766   1.1063   10.488   1.1109 -1.311328 1.567792 
1 1 1  -14   22   26 o   17.103   0.5864  286.300   18.795  271.021   22.622  320.349   33.770   16.412   0.6892   17.794   0.9489 -1.382071 1.172781 
1 1 1  -14   22   27 o   11.854   0.6713  138.773   15.096  131.837   18.409  153.013   26.377   11.433   0.8051   12.275   1.0744 -0.8428640 1.342556 
1 1 1  -14   22   28 o   5.0772   0.9104   25.557   10.061   44.674   15.097   10.282   13.495   6.5175   1.2025   3.6370   1.3671 2.880550 1.820705 
1 1 1  -14   22   29 o   19.117   0.6719  368.032   25.689   0.0000   0.0000  368.032   25.689  ?   ?    19.117   0.6719      ?      ? 
1 1 1  -14   22   30 o   11.850   0.7578  141.762   17.959   0.0000   0.0000  141.762   17.959  ?   ?    11.850   0.7578      ?      ? 
1 1 1  -14   22   31 o   9.7363   0.9060   96.212   17.642   0.0000   0.0000   96.212   17.642  ?   ?    9.7363   0.9060      ?      ? 
1 1 1  -14   22   32 o   6.2856   1.1770   43.788   15.227   51.557   20.642   34.514   22.552   6.8887   1.5372   5.6825   1.7827 1.206246 2.353968 
1 1 1  -14   22   33 o   20.808   0.5767  425.865   22.773  397.918   27.707  484.064   39.983   19.833   0.6985   21.784   0.9177 -1.951059 1.153308 
1 1 1  -14   22   34 o   9.2964   0.7736   89.281   13.221   89.584   15.880   88.595   23.866   9.3782   0.8467   9.2145   1.2950 0.1637163 1.547233 
1 1 1  -14   22   35 o   9.6948   0.7601   92.704   13.683   85.669   16.282  109.617   25.246   9.1487   0.8899   10.241   1.2326 -1.092346 1.520226 
1 1 1  -14   22   36 o   5.1198   0.9679   27.954   10.175   21.313   13.508   36.664   15.469   4.4626   1.3764   5.7770   1.3612 -1.314396 1.935803 
1 1 1  -14   22   37 o   10.261   0.6071  107.866   12.425   97.564   17.208  119.089   17.961   9.7419   0.8832   10.779   0.8331 -1.037343 1.214128 
1 1 1  -14   22   38 o   8.6439   0.6725   76.907   11.487   61.922   15.596   94.674   16.983   7.7099   1.0114   9.5778   0.8866 -1.867880 1.344980 
1 1 1  -14   22   39 o   8.7223   0.6774   80.525   11.592   96.143   16.219   64.216   16.574   9.6414   0.8411   7.8032   1.0620 1.838272 1.354746 
1 1 1  -14   22   40 o   2.7450   0.8563  -1.6741   9.1605  -0.9947   12.372  -2.4987   13.629   2.7174   1.1908   2.7725   1.2308 -0.5506468E-01 1.712545 
1 1 1  -14   22   41 o   5.8124   0.8864   39.474   10.353   53.774   14.179   23.140   15.154   7.1163   0.9962   4.5085   1.4665 2.607802 1.772849 
1 1 1  -14   22   42 o   6.2434   0.8775   44.843   10.645   51.750   14.484   36.731   15.697   6.9201   1.0465   5.5668   1.4087 1.353290 1.754906 
1 1 1  -14   22   43 o   9.2474   0.6689   91.642   12.357   86.674   17.017   97.184   17.974   8.9820   0.9473   9.5128   0.9447 -0.5307589 1.337861 
1 1 1  -14   23    1 o   29.250   0.7291  858.906   42.650  858.906   42.650   0.0000   0.0000   29.250   0.7291  ?   ?       ?      ? 
1 1 1  -14   23    2 f   24.643   0.6909  609.420   34.052  609.420   34.052   0.0000   0.0000   24.643   0.6909  ?   ?       ?      ? 
1 1 1  -14   23    3 o   28.012   0.6229  770.080   32.487  738.865   38.969  841.214   58.827   27.131   0.7182   28.894   1.0180 -1.763161 1.245815 
1 1 1  -14   23    4 o   21.747   0.6003  467.699   24.102  455.769   28.802  495.577   44.027   21.313   0.6757   22.181   0.9925 -0.8680096 1.200641 
1 1 1  -14   23    5 o   45.564   0.7790  2082.51   66.100  2060.85   79.853  2129.64  117.811   45.264   0.8821   45.864   1.2843 -0.5998268 1.558079 
1 1 1  -14   23    6 o   23.950   0.6375  593.837   27.562  618.012   32.964  537.676   50.243   24.818   0.6641   23.083   1.0883 1.734779 1.274938 
1 1 1  -14   23    7 o   33.488   0.5205  1126.15   34.863  1115.69   49.082  1136.79   49.528   33.331   0.7363   33.644   0.7360 -0.3136292 1.041093 
1 1 1  -14   23    8 o   16.892   0.4598  286.447   15.526  292.659   21.799  280.051   22.119   17.079   0.6382   16.705   0.6621 0.3740406 0.9195651 
1 1 1  -14   23    9 o   44.571   0.6004  1998.29   53.517  1973.48   75.180  2023.78   76.200   44.291   0.8487   44.851   0.8495 -0.5605583 1.200788 
1 1 1  -14   23   10 o   26.685   0.4785  715.631   25.510  747.906   35.842  682.501   36.314   27.298   0.6565   26.071   0.6964 1.226847 0.9570822 
1 1 1  -14   23   11 o   30.033   0.4932  905.553   29.610  904.050   41.228  907.154   42.552   30.009   0.6869   30.057   0.7079 -0.4786873E-01 0.9863696 
1 1 1  -14   23   12 o   4.8470   0.8192   23.677   8.0295   14.656   10.641   35.607   12.236   3.8451   1.2268   5.8488   1.0860 -2.003761 1.638413 
1 1 1  -14   23   13 o   26.914   0.4714  726.839   25.337  726.019   34.858  727.758   36.894   26.901   0.6479   26.928   0.6850 -0.2703094E-01 0.9428970 
1 1 1  -14   23   14 o   32.202   0.5039  1043.96   32.363  1087.40   44.768  996.400   46.839   32.912   0.6801   31.493   0.7436 1.419083 1.007752 
1 1 1  -14   23   15 o   28.672   0.4793  823.962   27.453  791.196   37.729  860.828   40.020   28.068   0.6721   29.275   0.6835 -1.206959 0.9585901 
1 1 1  -14   23   16 o   15.017   0.4497  226.929   13.408  230.797   17.992  222.098   20.107   15.165   0.5932   14.869   0.6761 0.2963820 0.8994827 
1 1 1  -14   23   17 o   17.526   0.4481  308.979   15.632  314.769   21.219  302.106   23.116   17.709   0.5991   17.342   0.6665 0.3673897 0.8961719 
1 1 1  -14   23   18 o   30.120   0.4901  910.675   29.500  885.882   40.727  938.041   42.788   29.691   0.6859   30.549   0.7003 -0.8583527 0.9802269 
1 1 1  -14   23   19 o   24.581   0.4645  608.535   22.771  632.292   31.437  582.311   33.029   25.092   0.6264   24.070   0.6861 1.022345 0.9290634 
1 1 1  -14   23   20 o   18.246   0.4575  336.455   16.593  362.705   22.882  307.341   24.097   19.007   0.6019   17.485   0.6891 1.521441 0.9149587 
1 1 1  -14   23   21 o   14.415   0.4744  208.438   13.650  202.789   18.644  214.963   20.038   14.206   0.6562   14.623   0.6852 -0.4170332 0.9487062 
1 1 1  -14   23   22 o   20.751   0.4620  432.947   19.149  437.430   26.483  428.036   27.720   20.866   0.6346   20.635   0.6717 0.2310085 0.9240216 
1 1 1  -14   23   23 o   22.702   0.4682  518.385   21.244  529.976   29.699  506.242   30.399   22.964   0.6466   22.439   0.6774 0.5254822 0.9364684 
1 1 1  -14   23   24 o   15.676   0.5821  252.324   17.395  232.223   28.763  263.915   21.842   15.152   0.9491   16.199   0.6742 -1.046397 1.164194 
1 1 1  -14   23   25 f   5.2918   1.1229   29.199   12.681   28.963   16.437   29.546   19.931   5.2371   1.4953   5.3466   1.6757 -0.1094790 2.245831 
1 1 1  -14   23   26 o   21.672   0.6726  475.184   29.140  462.552   40.477  488.775   41.986   21.375   0.9468   21.970   0.9555 -0.5950508 1.345188 
1 1 1  -14   23   27 o   37.325   0.7950  1420.74   59.319  1458.78   83.495  1381.98   84.289   37.843   1.1032   36.807   1.1450 1.035637 1.589985 
1 1 1  -14   23   28 o   21.929   0.6907  488.103   30.210  441.853   42.178  536.822   43.290   20.851   1.0114   23.008   0.9408 -2.156719 1.381321 
1 1 1  -14   23   29 o   19.520   0.6749  384.035   26.349   0.0000   0.0000  384.035   26.349  ?   ?    19.520   0.6749      ?      ? 
1 1 1  -14   23   30 o   13.202   0.7410  176.081   19.566   0.0000   0.0000  176.081   19.566  ?   ?    13.202   0.7410      ?      ? 
1 1 1  -14   23   31 f   12.129   0.7970  149.147   19.333   0.0000   0.0000  149.147   19.333  ?   ?    12.129   0.7970      ?      ? 
1 1 1  -14   23   32 o   24.263   0.9759  602.296   47.355   0.0000   0.0000  602.296   47.355  ?   ?    24.263   0.9759      ?      ? 
1 1 1  -14   23   33 o   23.812   0.6087  576.762   27.876  573.345   34.906  582.779   46.316   23.777   0.7340   23.847   0.9711 -0.7009125E-01 1.217319 
1 1 1  -14   23   34 o   9.5997   0.8507  101.140   15.174  113.588   19.111   79.907   24.960   10.528   0.9077   8.6718   1.4391 1.855708 1.701466 
1 1 1  -14   23   35 o   9.9611   0.6598  102.014   13.143  103.906   18.784  100.199   18.395   10.051   0.9344   9.8711   0.9318 0.1801434 1.319599 
1 1 1  -14   23   36 o   6.1512   0.9814   42.501   11.826   34.549   17.391   49.340   16.128   5.5541   1.5209   6.7483   1.2407 -1.194243 1.962802 
1 1 1  -14   23   37 o   6.6862   0.8455   48.545   10.928   53.998   14.965   42.316   15.994   7.1906   1.0406   6.1818   1.3329 1.008834 1.690983 
1 1 1  -14   23   38 o   4.6257   0.8559   19.241   10.029  -2.9213   13.545   46.143   14.923   2.7628   1.2267   6.4887   1.1939 -3.725954 1.711802 
1 1 1  -14   23   39 f   5.5487   0.8606   36.403   10.226   56.699   13.926   12.654   15.064   7.3438   0.9481   3.7535   1.4365 3.590347 1.721169 
1 1 1  -14   23   40 o   18.063   0.5002  336.377   18.071  335.444   25.520  337.315   25.591   18.038   0.7074   18.088   0.7074 -0.5021286E-01 1.000429 
1 1 1  -14   23   41 o   4.1518   0.9228   18.093   9.8219   31.949   13.588   2.9317   14.213   5.2436   1.3017   3.0600   1.3083 2.183527 1.845571 
1 1 1  -14   23   42 o   7.6323   0.7550   63.540   11.413   52.977   15.766   75.172   16.543   6.9221   1.1388   8.3426   0.9915 -1.420479 1.509930 
1 1 1  -14   23   43 o   7.3028   0.7887   59.451   11.517   58.256   16.308   60.640   16.268   7.2202   1.1294   7.3855   1.1013 -0.1653361 1.577462 
1 1 1  -14   24    1 o   14.733   0.6827  222.683   17.723  227.311   20.773  210.302   33.977   15.047   0.6903   14.419   1.1782 0.6278152 1.365475 
1 1 1  -14   24    2 o   25.555   0.6300  658.485   29.748  660.384   35.820  654.263   53.406   25.646   0.6983   25.463   1.0487 0.1833096 1.259951 
1 1 1  -14   24    3 o   9.1702   0.6854   74.664   11.748   57.307   13.924  117.559   21.889   7.5436   0.9229   10.797   1.0137 -3.253116 1.370862 
1 1 1  -14   24    4 o   2.1514   0.7104 -11.3003   7.7513  -3.1829   9.1471 -31.9780   14.599   2.2774   1.0098   2.0255   0.9994 0.2518630 1.420753 
1 1 1  -14   24    5 o   25.613   0.6277  661.927   29.614  664.691   35.580  655.695   53.423   25.732   0.6914   25.493   1.0478 0.2384911 1.255330 
1 1 1  -14   24    6 o   40.577   0.7168  1629.57   54.239  1578.28   65.284  1743.85   97.455   39.621   0.8239   41.533   1.1732 -1.912022 1.433593 
1 1 1  -14   24    7 o   20.228   0.4611  410.780   18.643  397.510   26.499  423.784   26.234   19.903   0.6657   20.553   0.6382 -0.6501026 0.9221846 
1 1 1  -14   24    8 o   22.962   0.4664  529.349   21.409  542.592   30.028  515.658   30.531   23.256   0.6456   22.668   0.6734 0.5877647 0.9328952 
1 1 1  -14   24    9 o   40.775   0.5774  1671.21   47.082  1661.61   66.047  1681.12   67.134   40.657   0.8122   40.893   0.8208 -0.2356758 1.154775 
1 1 1  -14   24   10 o   22.623   0.4612  514.103   20.847  532.567   29.229  494.987   29.742   23.039   0.6343   22.207   0.6697 0.8319569 0.9224019 
1 1 1  -14   24   11 o   24.722   0.4671  614.103   23.070  627.626   32.109  599.674   33.168   25.006   0.6420   24.438   0.6786 0.5684967 0.9341967 
1 1 1  -14   24   12 o   7.3273   0.6137   54.138   8.9587   54.745   12.187   53.424   13.214   7.3745   0.8263   7.2800   0.9076 0.9447956E-01 1.227371 
1 1 1  -14   24   13 o   17.320   0.4461  300.098   15.412  286.780   20.916  315.921   22.798   16.902   0.6188   17.737   0.6427 -0.8352604 0.8921134 
1 1 1  -14   24   14 o   16.699   0.4479  280.038   14.901  280.374   20.206  279.636   22.065   16.713   0.6045   16.685   0.6612 0.2806664E-01 0.8958667 
1 1 1  -14   24   15 o   25.727   0.4641  665.080   23.830  668.263   32.691  661.472   34.810   25.797   0.6336   25.658   0.6784 0.1391926 0.9282411 
1 1 1  -14   24   16 o   9.0059   0.5446   82.346   9.6247   85.765   12.610   77.575   14.898   9.2379   0.6825   8.7738   0.8490 0.4640512 1.089292 
1 1 1  -14   24   17 o   27.304   0.4759  747.877   25.954  725.896   35.587  772.852   37.934   26.878   0.6620   27.729   0.6840 -0.8512249 0.9518884 
1 1 1  -14   24   18 o   4.4832   0.8531   19.830   7.9131   13.375   10.251   29.349   12.448   3.6937   1.2064   5.2727   1.2065 -1.578907 1.706178 
1 1 1  -14   24   19 o   17.458   0.4600  308.710   15.926  334.729   21.809  278.981   23.313   18.259   0.5972   16.657   0.6998 1.602108 0.9199861 
1 1 1  -14   24   20 o   30.574   0.5039  942.587   30.732  991.046   42.745  890.732   44.217   31.397   0.6807   29.751   0.7431 1.646563 1.007774 
1 1 1  -14   24   21 o   18.558   0.4618  346.055   17.117  344.581   23.598  347.692   24.867   18.519   0.6371   18.598   0.6686 -0.7892036E-01 0.9235379 
1 1 1  -14   24   22 o   24.318   0.4721  594.877   22.939  600.933   31.886  588.379   33.026   24.449   0.6521   24.186   0.6828 0.2628918 0.9441333 
1 1 1  -14   24   23 o   5.9989   0.8147   39.011   9.3592   49.326   12.664   26.597   13.893   6.9854   0.9065   5.0124   1.3539 1.973051 1.629365 
1 1 1  -14   24   24 o   20.766   0.4677  433.633   19.420  424.434   27.192  443.209   27.744   20.541   0.6619   20.991   0.6609 -0.4496098 0.9353443 
1 1 1  -14   24   25 o   9.5359   0.5856   91.847   11.168   90.686   15.695   93.038   15.896   9.4749   0.8282   9.5970   0.8282 -0.1220798 1.171275 
1 1 1  -14   24   26 o   20.670   0.6015  434.161   23.015  437.668   27.798  426.518   41.039   20.848   0.6667   20.492   1.0013 0.3559761 1.202963 
1 1 1  -14   24   27 o   7.9083   0.9050   66.337   12.746   68.165   15.377   62.324   22.785   8.1969   0.9380   7.6197   1.5480 0.5771594 1.809975 
1 1 1  -14   24   28 o   6.5278   1.1357   47.600   14.761   54.890   19.158   36.949   23.157   7.1759   1.3850   5.8798   1.8002 1.296097 2.271389 
1 1 1  -14   24   29 o   12.816   0.7801  166.821   19.856  141.602   26.916  196.933   29.412   11.750   1.1454   13.882   1.0594 -2.131866 1.560188 
1 1 1  -14   24   30 o   5.8552   1.2405   36.719   14.075   0.0000   0.0000   36.719   14.075  ?   ?    5.8552   1.2405      ?      ? 
1 1 1  -14   24   31 o   3.5529   1.4424   6.4361   16.012   0.0000   0.0000   6.4361   16.012  ?   ?    3.5529   1.4424      ?      ? 
1 1 1  -14   24   32 o   3.3093   1.4768  -5.8735   19.886   0.0000   0.0000  -5.8735   19.886  ?   ?    3.3093   1.4768      ?      ? 
1 1 1  -14   24   33 o   6.6911   1.1439   50.434   15.534   34.232   21.930   66.752   22.008   5.5713   1.7594   7.8109   1.4626 -2.239601 2.287890 
1 1 1  -14   24   34 o   14.600   0.7390  220.605   21.560  234.172   31.040  207.956   29.971   15.040   1.0319   14.160   1.0583 0.8793287 1.478098 
1 1 1  -14   24   35 o   14.850   0.6361  220.850   17.943  247.042   31.320  208.054   21.892   15.428   1.0150   14.271   0.7670 1.157653 1.272222 
1 1 1  -14   24   36 o   16.854   0.6418  293.972   20.222  293.092   35.449  294.396   24.621   16.734   1.0592   16.973   0.7253 -0.2391300 1.283696 
1 1 1  -14   24   37 o   11.755   0.7679  153.557   16.323  126.408   28.514  166.792   19.908   10.787   1.3217   12.724   0.7823 -1.936740 1.535890 
1 1 1  -14   24   38 o   7.0156   1.0145   56.428   13.146   53.952   22.967   57.635   16.033   6.6855   1.7106   7.3457   1.0913 -0.6601205 2.029071 
1 1 1  -14   24   39 o   3.3321   1.0135   3.0073   11.543   5.0981   20.149   1.9858   14.084   3.6370   1.5564   3.0273   1.2985 0.6096919 2.026930 
1 1 1  -14   24   40 o   3.4177   1.0228   5.3363   11.545   9.4333   19.631   3.1699   14.275   3.7574   1.5682   3.0779   1.3134 0.6795764 2.045539 
1 1 1  -14   24   41 o   14.398   0.5512  216.721   15.839  229.862   23.357  205.533   21.551   14.792   0.7895   14.004   0.7694 0.7877645 1.102437 
1 1 1  -14   24   42 o   4.5866   1.0590   25.703   11.073   27.667   17.047   24.270   14.564   4.7051   1.5566   4.4681   1.4362 0.2370505 2.117930 
1 1 1  -14   25    1 o   27.904   0.6407  769.268   33.243  744.336   39.902  825.833   60.103   27.216   0.7331   28.593   1.0510 -1.377314 1.281412 
1 1 1  -14   25    2 o   12.877   0.6941  169.292   15.777  171.670   18.480  162.901   30.300   13.073   0.7068   12.681   1.1947 0.3914967 1.388115 
1 1 1  -14   25    3 o   2.8886   0.8831  -0.4056   8.7225   1.3667   10.335  -4.7932   16.262   2.7161   1.1361   3.0612   1.3524 -0.3450103 1.766261 
1 1 1  -14   25    4 o   8.6871   0.7478   75.952   12.114   75.433   14.666   77.065   21.491   8.6566   0.8471   8.7176   1.2326 -0.6106853E-01 1.495635 
1 1 1  -14   25    5 o   26.847   0.6418  734.500   31.577  747.216   37.921  705.747   57.024   27.273   0.6952   26.421   1.0791 0.8520927 1.283697 
1 1 1  -14   25    6 o   9.9072   0.5448   98.850   10.764  107.933   15.281   89.906   15.164   10.362   0.7374   9.4525   0.8021 0.9093781 1.089540 
1 1 1  -14   25    7 o   29.434   0.5030  870.930   29.603  897.125   41.858  844.716   41.873   29.879   0.7004   28.989   0.7222 0.8903217 1.006090 
1 1 1  -14   25    8 o   33.653   0.5239  1139.30   35.244  1166.64   49.531  1111.27   50.159   34.066   0.7270   33.241   0.7545 0.8249245 1.047742 
1 1 1  -14   25    9 o   11.486   0.5055  132.637   11.596  142.287   16.532  123.290   16.271   11.899   0.6946   11.073   0.7347 0.8259926 1.011078 
1 1 1  -14   25   10 o   18.018   0.4607  325.942   16.600  317.853   23.252  334.351   23.707   17.790   0.6535   18.246   0.6496 -0.4563236 0.9214671 
1 1 1  -14   25   11 o   8.9137   0.5609   79.912   9.9825   79.027   13.682   80.919   14.597   8.8625   0.7719   8.9649   0.8141 -0.1023741 1.121883 
1 1 1  -14   25   12 o   10.277   0.4985  105.979   10.236  100.768   14.153  111.694   14.823   10.012   0.7068   10.541   0.7031 -0.5290890 0.9969327 
1 1 1  -14   25   13 o   21.563   0.4556  468.420   19.560  484.140   26.719  450.265   28.714   21.959   0.6084   21.167   0.6783 0.7923927 0.9111328 
1 1 1  -14   25   14 o   10.328   0.5017  107.084   10.279  105.987   13.667  108.513   15.598   10.270   0.6654   10.385   0.7510 -0.1148491 1.003328 
1 1 1  -14   25   15 o   10.618   0.4974  112.868   10.456  110.086   13.758  116.671   16.087   10.467   0.6572   10.768   0.7469 -0.3010750 0.9948980 
1 1 1  -14   25   16 o   14.373   0.4605  206.070   13.162  194.437   17.532  221.096   19.925   13.913   0.6300   14.832   0.6717 -0.9187002 0.9209360 
1 1 1  -14   25   17 o   17.706   0.4538  316.205   15.965  327.112   21.605  303.087   23.694   18.049   0.5985   17.363   0.6823 0.6860371 0.9076117 
1 1 1  -14   25   18 o   46.242   0.6184  2157.87   57.157  2173.79   79.582  2140.91   82.143   46.427   0.8571   46.058   0.8917 0.3685074 1.236834 
1 1 1  -14   25   19 o   11.718   0.5071  137.653   11.819  133.604   15.808  142.785   17.796   11.526   0.6857   11.910   0.7471 -0.3832865 1.014103 
1 1 1  -14   25   20 o   17.230   0.4687  299.766   16.071  315.055   22.039  282.404   23.486   17.707   0.6223   16.753   0.7009 0.9535351 0.9373434 
1 1 1  -14   25   21 o   23.999   0.4742  580.308   22.720  600.602   31.575  558.520   32.717   24.440   0.6460   23.558   0.6944 0.8818207 0.9484044 
1 1 1  -14   25   22 o   10.630   0.5316  113.836   11.293  113.280   15.643  114.440   16.321   10.605   0.7376   10.656   0.7658 -0.5112171E-01 1.063241 
1 1 1  -14   25   23 o   23.535   0.4737  556.920   22.283  537.671   30.905  577.762   32.159   23.113   0.6686   23.958   0.6712 -0.8456154 0.9473368 
1 1 1  -14   25   24 o   25.731   0.4840  666.642   24.901  652.247   34.804  681.737   35.642   25.447   0.6839   26.015   0.6850 -0.5685692 0.9679379 
1 1 1  -14   25   25 f   23.574   0.4779  560.414   22.507  577.430   31.433  542.513   32.241   23.947   0.6563   23.202   0.6948 0.7449799 0.9557734 
1 1 1  -14   25   26 o   30.290   0.5106  926.228   30.918  950.783   43.469  901.086   43.985   30.702   0.7079   29.878   0.7361 0.8235722 1.021263 
1 1 1  -14   25   27 o   21.673   0.5981  472.453   24.121  466.427   29.110  485.659   43.089   21.505   0.6768   21.841   0.9864 -0.3353958 1.196291 
1 1 1  -14   25   28 o   9.3972   0.9106   89.735   16.859   70.739   22.386  114.629   25.626   8.2515   1.3565   10.543   1.2153 -2.291422 1.821280 
1 1 1  -14   25   29 f   13.930   0.7578  201.803   20.828  223.107   28.342  176.787   30.712   14.776   0.9590   13.084   1.1737 1.692422 1.515671 
1 1 1  -14   25   30 o   6.3829   0.9260   38.768   11.416   65.969   19.562   24.721   14.058   7.9701   1.2272   4.7956   1.3870 3.174511 1.851958 
1 1 1  -14   25   31 o   19.679   0.6962  394.972   27.299  438.973   40.669  358.884   36.830   20.670   0.9838   18.688   0.9854 1.981230 1.392409 
1 1 1  -14   25   32 o   3.9156   1.1595  -5.0702   15.851   23.474   26.218 -21.5170   19.901   5.0361   1.9028   2.7951   1.3255 2.240992 2.318949 
1 1 1  -14   25   33 o   29.933   0.7389  928.833   44.169  997.036   63.195  863.695   61.759   31.034   1.0182   28.832   1.0710 2.201845 1.477727 
1 1 1  -14   25   34 o   6.5901   0.9014   47.385   11.556   40.325   16.814   53.707   15.910   6.0163   1.4202   7.1639   1.1104 -1.147621 1.802776 
1 1 1  -14   25   35 o   18.053   0.5126  332.646   18.485  357.395   26.682  309.806   25.633   18.704   0.7133   17.402   0.7365 1.301895 1.025283 
1 1 1  -14   25   36 f   7.2360   1.0722   61.628   14.412   66.094   17.656   52.709   24.951   7.8801   1.1203   6.5918   1.8285 1.288219 2.144385 
1 1 1  -14   25   37 o   5.8255   1.0929   38.320   12.500   46.694   21.185   33.848   15.481   6.2362   1.6667   5.4148   1.4141 0.8214369 2.185764 
1 1 1  -14   25   38 o   13.588   0.6795  191.383   17.277  206.823   30.761  184.268   20.882   13.855   1.1101   13.320   0.7839 0.5351706 1.358963 
1 1 1  -14   25   39 o   18.169   0.6962  367.802   22.608  317.008   40.752  390.386   27.173   16.927   1.2038   19.412   0.6999 -2.485334 1.392456 
1 1 1  -14   25   40 o   7.5607   1.0287   71.791   13.761   57.065   24.643   78.464   16.588   6.5857   1.8134   8.5357   0.9717 -1.949963 2.057335 
1 1 1  -14   25   41 o   4.7573   1.0979   32.220   13.552 -30.9454   41.103   39.924   14.355   3.6962   1.7918   5.8184   1.2693 -2.122188 2.195804 
1 1 1  -14   26    1 o   28.464   0.6620  830.599   34.780  852.836   42.116  782.916   61.674   29.124   0.7230   27.804   1.1091 1.320780 1.323966 
1 1 1  -14   26    2 o   16.187   0.6300  258.308   18.542  250.440   21.883  278.332   34.911   15.786   0.6931   16.588   1.0523 -0.8023148 1.260031 
1 1 1  -14   26    3 o   18.421   0.6288  340.443   21.160  338.015   25.195  346.252   38.978   18.340   0.6869   18.502   1.0534 -0.1613274 1.257523 
1 1 1  -14   26    4 o   28.559   0.6244  794.709   33.340  748.583   40.006  899.564   60.318   27.284   0.7331   29.835   1.0109 -2.550514 1.248751 
1 1 1  -14   26    5 o   21.079   0.6429  468.618   24.401  499.696   29.363  399.263   43.865   22.303   0.6583   19.855   1.1046 2.448107 1.285882 
1 1 1  -14   26    6 f   26.313   0.6230  694.009   30.208  687.693   36.186  708.529   54.868   26.158   0.6917   26.469   1.0365 -0.3107319 1.246075 
1 1 1  -14   26    7 o   10.426   0.6796  111.722   13.056  115.037   15.803  104.593   23.174   10.694   0.7388   10.157   1.1408 0.5375576 1.359161 
1 1 1  -14   26    8 o   28.249   0.6458  817.748   33.108  836.158   39.545  774.590   60.546   28.844   0.6855   27.654   1.0947 1.189901 1.291636 
1 1 1  -14   26    9 o   22.708   0.4703  518.024   21.355  513.574   29.813  522.713   30.604   22.609   0.6593   22.807   0.6709 -0.1983471 0.9406531 
1 1 1  -14   26   10 o   28.203   0.6333  798.466   32.474  792.959   38.540  811.947   60.299   28.087   0.6861   28.319   1.0646 -0.2321968 1.266537 
1 1 1  -14   26   11 o   9.7196   0.5494   94.908   10.600   93.576   14.106   96.636   16.064   9.6451   0.7313   9.7941   0.8201 -0.1490564 1.098769 
1 1 1  -14   26   12 o   25.503   0.6180  658.830   28.168  662.511   33.159  649.289   53.383   25.680   0.6456   25.325   1.0540 0.3545723 1.235982 
1 1 1  -14   26   13 o   3.2753   0.8945   6.8832   7.7366   5.9723   9.2276   9.0388   14.195   2.9347   1.1240   3.6158   1.3918 -0.6811337 1.789019 
1 1 1  -14   26   14 o   35.143   0.5258  1240.88   36.926  1195.75   50.940  1290.85   53.604   34.472   0.7388   35.814   0.7484 -1.341743 1.051642 
1 1 1  -14   26   15 o   21.307   0.4586  456.010   19.476  454.146   26.447  458.218   28.789   21.263   0.6219   21.350   0.6742 -0.8676529E-01 0.9172426 
1 1 1  -14   26   16 o   31.610   0.5035  1004.40   31.786  991.344   43.707  1019.06   46.311   31.396   0.6961   31.824   0.7276 -0.4274807 1.006941 
1 1 1  -14   26   17 o   12.384   0.4903  153.133   12.076  144.204   16.083  164.670   18.282   11.976   0.6715   12.792   0.7146 -0.8169546 0.9805832 
1 1 1  -14   26   18 o   18.957   0.4605  361.958   17.390  368.666   23.693  354.125   25.604   19.153   0.6185   18.762   0.6823 0.3915730 0.9209534 
1 1 1  -14   26   19 o   25.270   0.4794  641.410   24.200  622.560   33.221  662.721   35.323   24.878   0.6677   25.663   0.6882 -0.7851868 0.9588813 
1 1 1  -14   26   20 o   12.078   0.5114  147.318   12.274  150.908   16.565  142.948   18.276   12.247   0.6763   11.909   0.7674 0.3378830 1.022853 
1 1 1  -14   26   21 o   10.955   0.5270  120.298   11.509  107.971   15.670  134.732   16.957   10.347   0.7572   11.562   0.7333 -1.214396 1.054088 
1 1 1  -14   26   22 o   8.4679   0.5876   72.481   9.9512   72.923   14.003   72.030   14.144   8.4947   0.8242   8.4411   0.8378 0.5362415E-01 1.175273 
1 1 1  -14   26   23 o   8.6707   0.6306   77.322   10.734   91.889   14.951   61.832   15.418   9.5390   0.7837   7.8025   0.9880 1.736491 1.261114 
1 1 1  -14   26   24 o   7.2653   0.6889   53.983   9.8429   42.290   13.743   66.300   14.104   6.4406   1.0669   8.0900   0.8717 -1.649385 1.377719 
1 1 1  -14   26   25 o   12.266   0.5329  151.901   13.060  142.595   18.223  161.726   18.725   11.878   0.7671   12.654   0.7399 -0.7763872 1.065776 
1 1 1  -14   26   26 o   3.0674   0.8818   2.2797   8.9369  -5.7144   12.695   10.133   12.583   2.5942   1.1671   3.5406   1.3222 -0.9463696 1.763614 
1 1 1  -14   26   27 o   11.424   0.7953  133.346   18.091  124.542   24.244  144.406   27.175   11.008   1.1012   11.839   1.1476 -0.8316069 1.590532 
1 1 1  -14   26   28 o   5.1176   1.1927   26.329   13.994   21.272   18.058   33.931   22.141   4.6315   1.6017   5.6037   1.7676 -0.9721603 2.385335 
1 1 1  -14   26   29 o   7.5989   1.0690   68.631   15.643   94.006   20.648   34.446   23.965   9.5480   1.0813   5.6497   1.8445 3.898309 2.138059 
1 1 1  -14   26   30 f   5.7079   1.6065   36.200   19.115   36.200   19.115   0.0000   0.0000   5.7079   1.6065  ?   ?       ?      ? 
1 1 1  -14   26   31 o   20.373   0.6131  434.437   23.889  461.439   30.297  390.054   38.843   21.308   0.7109   19.439   0.9991 1.869158 1.226235 
1 1 1  -14   26   32 f   19.009   0.7114  370.209   26.896  416.777   40.669  334.009   35.857   20.055   1.0139   17.964   0.9980 2.091736 1.422709 
1 1 1  -14   26   33 o   14.324   0.7925  213.092   22.588  242.128   33.934  189.993   30.267   15.194   1.1167   13.455   1.1248 1.739381 1.584956 
1 1 1  -14   26   34 o   7.2749   1.1023   60.112   14.088   58.096   27.638   60.819   16.376   6.9439   1.9238   7.6059   1.0765 -0.6619682 2.204504 
1 1 1  -14   26   35 o   3.7311   1.0545   9.7166   12.422   17.153   15.490  -3.6820   20.793   4.0988   1.4776   3.3635   1.5049 0.7353544 2.109011 
1 1 1  -14   26   36 o   6.0676   0.9660   41.666   11.561   55.090   17.084   30.324   15.704   7.0230   1.2627   5.1121   1.4622 1.910968 1.931971 
1 1 1  -14   26   37 o   15.619   0.5458  252.880   17.030  261.628   24.806  245.081   23.421   15.866   0.7817   15.371   0.7619 0.4953585 1.091564 
1 1 1  -14   26   38 o   6.0399   1.1036   44.018   12.921   46.072   22.411   42.995   15.814   6.0072   1.7552   6.0725   1.3382 -0.6525421E-01 2.207128 
1 1 1  -14   26   39 o   3.9898   1.0513   17.203   11.902   1.3917   21.772   23.942   14.215   3.4964   1.5537   4.4833   1.4166 -0.9868269 2.102559 
1 1 1  -14   27    1 o   18.089   0.6150  329.685   20.677  329.243   24.995  330.644   36.802   18.097   0.6906   18.080   1.0177 0.1708412E-01 1.229907 
1 1 1  -14   27    2 o   4.0681   0.9917   12.992   9.2076   8.7460   10.957   23.198   16.987   3.3270   1.2355   4.8091   1.5517 -1.482126 1.983458 
1 1 1  -14   27    3 o   5.2326   1.0131   29.564   10.514   31.855   12.604   24.323   19.064   5.4996   1.1811   4.9656   1.6463 0.5340309 2.026168 
1 1 1  -14   27    4 o   41.785   0.7247  1713.69   56.970  1618.60   68.806  1920.98  101.593   40.069   0.8586   43.502   1.1677 -3.433167 1.449384 
1 1 1  -14   27    5 o   28.463   0.5043  815.137   28.687  783.964   40.671  846.002   40.470   27.917   0.7284   29.008   0.6976 -1.090612 1.008558 
1 1 1  -14   27    6 o   39.265   0.7341  1571.12   53.148  1588.93   64.047  1531.73   95.246   39.718   0.8063   38.813   1.2270 0.9047165 1.468186 
1 1 1  -14   27    7 o   19.734   0.6317  409.397   22.375  433.428   26.809  354.237   40.617   20.771   0.6454   18.698   1.0861 2.072458 1.263394 
1 1 1  -14   27    8 o   27.339   0.6336  759.174   31.509  766.443   37.563  741.916   57.878   27.613   0.6802   27.064   1.0693 0.5485191 1.267268 
1 1 1  -14   27    9 o   13.568   0.6212  188.540   15.200  192.463   18.070  179.046   28.111   13.840   0.6528   13.297   1.0571 0.5429831 1.242414 
1 1 1  -14   27   10 o   9.2092   0.7129   89.681   11.893   95.955   14.390   76.157   21.127   9.7653   0.7368   8.6532   1.2207 1.112147 1.425852 
1 1 1  -14   27   11 o   12.373   0.6993  169.527   14.796  187.569   17.541  125.038   27.545   13.663   0.6419   11.083   1.2426 2.579626 1.398612 
1 1 1  -14   27   12 o   9.1677   0.6856   80.252   11.313   74.710   13.161   95.936   22.140   8.6141   0.7639   9.7213   1.1387 -1.107126 1.371242 
1 1 1  -14   27   13 o   25.651   0.6165  665.698   28.197  667.844   33.128  660.057   53.719   25.779   0.6425   25.523   1.0523 0.2558594 1.232995 
1 1 1  -14   27   14 o   3.8569   0.8910   10.469   7.2640   5.8338   8.3460   24.947   14.751   2.8303   1.0726   4.8836   1.4232 -2.053287 1.782062 
1 1 1  -14   27   15 o   12.783   0.4862  164.368   12.252  164.193   16.028  164.615   19.004   12.781   0.6270   12.785   0.7432 -0.3318787E-02 0.9723920 
1 1 1  -14   27   16 o   7.0668   0.7173   53.162   9.2491   57.581   11.584   45.390   15.361   7.5589   0.7663   6.5747   1.2129 0.9841614 1.434658 
1 1 1  -14   27   17 o   10.025   0.5466   98.631   10.810   81.287   14.080  123.530   16.871   8.9791   0.7841   11.071   0.7619 -2.092385 1.093258 
1 1 1  -14   27   18 o   18.972   0.4712  361.386   17.795  354.329   23.921  370.132   26.629   18.770   0.6372   19.174   0.6944 -0.4038486 0.9424433 
1 1 1  -14   27   19 o   5.2757   0.8470   29.209   8.6308   27.609   11.246   31.504   13.463   5.1087   1.1305   5.4427   1.2615 -0.3339996 1.693930 
1 1 1  -14   27   20 o   11.669   0.5157  136.296   11.977  119.433   16.237  156.423   17.739   10.881   0.7461   12.458   0.7120 -1.576352 1.031320 
1 1 1  -14   27   21 o   7.5766   0.6508   57.670   9.8133   50.847   13.226   66.028   14.637   7.0809   0.9339   8.0722   0.9067 -0.9912868 1.301610 
1 1 1  -14   27   22 o   13.575   0.5027  186.275   13.611  192.325   18.761  179.550   19.778   13.814   0.6791   13.337   0.7415 0.4767456 1.005460 
1 1 1  -14   27   23 o   14.171   0.4895  202.921   13.846  216.169   19.485  189.409   19.678   14.644   0.6653   13.698   0.7183 0.9454031 0.9790482 
1 1 1  -14   27   24 o   10.734   0.5517  116.542   11.829  108.704   16.522  124.785   16.943   10.361   0.7973   11.107   0.7627 -0.7458258 1.103376 
1 1 1  -14   27   25 o   16.299   0.4933  268.890   16.061  278.598   22.456  258.723   22.981   16.606   0.6761   15.992   0.7185 0.6138058 0.9866089 
1 1 1  -14   27   26 o   9.0200   0.6219   83.008   11.167   93.176   15.935   73.195   15.654   9.5723   0.8323   8.4678   0.9243 1.104591 1.243861 
1 1 1  -14   27   27 o   12.060   0.6293  143.111   14.660  168.850   24.851  129.373   18.155   12.839   0.9678   11.280   0.8048 1.559370 1.258646 
1 1 1  -14   27   28 o   6.6745   1.0862   51.551   14.774   66.631   19.331   30.373   22.909   7.9963   1.2088   5.3527   1.8051 2.643620 2.172465 
1 1 1  -14   27   29 o   5.9813   1.1147   37.601   14.561   17.608   19.506   62.764   21.883   4.4160   1.6468   7.5467   1.5027 -3.130770 2.229317 
1 1 1  -14   27   30 o   16.845   0.7217  288.720   24.315  288.720   24.315   0.0000   0.0000   16.845   0.7217  ?   ?       ?      ? 
1 1 1  -14   27   31 o   7.9944   1.0422   66.466   16.664   66.466   16.664   0.0000   0.0000   7.9944   1.0422  ?   ?       ?      ? 
1 1 1  -14   27   32 o   7.5458   1.1188   63.121   15.761   65.874   27.446   61.766   19.252   7.4780   1.8462   7.6135   1.2643 -0.1354909 2.237612 
1 1 1  -14   27   33 o   12.212   0.7020  136.330   15.703  210.377   30.753  110.217   18.263   14.115   1.0894   10.310   0.8857 3.805494 1.404016 
1 1 1  -14   27   34 o   10.777   0.8001  120.066   15.467  134.898   29.831  114.613   18.088   11.065   1.3480   10.489   0.8622 0.5752716 1.600188 
1 1 1  -14   27   35 o   15.033   0.6892  237.298   19.020  242.287   34.560  235.131   22.779   14.985   1.1532   15.081   0.7553 -0.9575272E-01 1.378481 
1 1 1  -14   27   36 o   6.2748   0.9353   45.295   11.338   43.667   16.703   46.687   15.440   6.1240   1.3949   6.4256   1.2464 -0.3015418 1.870673 
1 1 1  -14   27   37 o   6.5761   1.0453   49.444   12.815   60.212   22.364   44.180   15.637   6.9813   1.6311   6.1708   1.3076 0.8104415 2.090550 
1 1 1  -14   27   38 o   4.2148   1.0982   20.289   11.869   16.198   21.722   22.031   14.172   4.1155   1.6765   4.3141   1.4189 -0.1985979 2.196362 
1 1 1  -14   28    1 o   4.3936   1.0228   18.381   9.7972   17.458   11.719   20.525   17.856   4.1426   1.2827   4.6447   1.5935 -0.5020719 2.045598 
1 1 1  -14   28    2 o   4.5892   1.0402   20.070   10.258   17.722   12.428   25.090   18.169   4.1923   1.3245   4.9862   1.6043 -0.7939119 2.080426 
1 1 1  -14   28    3 o   10.606   0.7120  120.102   13.669  130.669   16.625   98.055   24.014   11.396   0.7294   9.8171   1.2231 1.578696 1.424072 
1 1 1  -14   28    4 o   14.409   0.4972  209.414   14.282  192.074   20.346  226.261   20.054   13.815   0.7363   15.003   0.6683 -1.187478 0.9944238 
1 1 1  -14   28    5 o   18.805   0.4745  355.587   17.837  342.693   25.211  368.510   25.239   18.462   0.6828   19.148   0.6590 -0.6863346 0.9489743 
1 1 1  -14   28    6 o   31.462   0.5227  996.392   32.872  956.849   46.359  1036.38   46.619   30.831   0.7518   32.093   0.7263 -1.262779 1.045356 
1 1 1  -14   28    7 o   13.733   0.4961  190.734   13.550  205.697   18.734  174.320   19.622   14.306   0.6548   13.160   0.7455 1.146084 0.9922249 
1 1 1  -14   28    8 o   16.462   0.4677  272.301   15.393  268.063   21.435  276.815   22.120   16.330   0.6563   16.593   0.6665 -0.2630844 0.9354051 
1 1 1  -14   28    9 o   18.406   0.4608  340.693   16.935  343.137   23.325  337.968   24.626   18.479   0.6311   18.333   0.6716 0.1456146 0.9216265 
1 1 1  -14   28   10 o   13.558   0.4883  185.684   13.178  194.879   18.076  175.249   19.255   13.923   0.6491   13.194   0.7297 0.7290545 0.9766409 
1 1 1  -14   28   11 o   28.493   0.4996  817.632   28.428  828.010   39.324  806.272   41.145   28.688   0.6854   28.298   0.7270 0.3898373 0.9991341 
1 1 1  -14   28   12 o   17.888   0.6389  344.310   19.996  371.388   23.757  278.522   37.029   19.223   0.6179   16.553   1.1185 2.670383 1.277877 
1 1 1  -14   28   13 o   15.622   0.6096  249.456   16.620  252.745   19.343  240.181   32.482   15.859   0.6099   15.384   1.0557 0.4745483 1.219174 
1 1 1  -14   28   14 o   14.851   0.5870  216.743   15.368  210.455   17.799  235.168   30.467   14.470   0.6150   15.233   1.0001 -0.7624340 1.174047 
1 1 1  -14   28   15 o   30.958   0.6616  987.181   36.802  1010.26   43.689  930.802   68.292   31.678   0.6896   30.238   1.1293 1.440569 1.323151 
1 1 1  -14   28   16 o   11.993   0.6077  144.509   13.272  143.202   15.761  147.697   24.606   11.928   0.6607   12.059   1.0202 -0.1314650 1.215484 
1 1 1  -14   28   17 o   20.714   0.5928  429.865   22.256  424.613   26.326  443.024   41.668   20.541   0.6408   20.887   0.9975 -0.3464336 1.185585 
1 1 1  -14   28   18 o   5.5417   0.9163   37.069   9.7373   44.436   11.429   17.556   18.600   6.6269   0.8623   4.4564   1.6172 2.170489 1.832700 
1 1 1  -14   28   19 o   2.9401   0.8766  -0.8260   8.0243  -4.1514   9.4053   8.0697   15.383   2.2499   1.0090   3.6304   1.4338 -1.380547 1.753261 
1 1 1  -14   28   20 o   7.9861   0.7212   59.740   10.871   50.362   13.011   81.424   19.784   7.0441   0.9235   8.9280   1.1080 -1.883854 1.442427 
1 1 1  -14   28   21 o   12.423   0.5300  157.265   12.967  164.716   17.165  147.361   19.789   12.781   0.6715   12.064   0.8202 0.7165394 1.059977 
1 1 1  -14   28   22 o   13.065   0.5266  172.243   13.699  169.009   18.444  176.223   20.460   12.934   0.7130   13.195   0.7753 -0.2609606 1.053283 
1 1 1  -14   28   23 o   24.788   0.4943  621.093   24.481  617.985   33.849  624.502   35.449   24.729   0.6844   24.848   0.7133 -0.1188450 0.9885408 
1 1 1  -14   28   24 f   4.0815   0.8859   16.112   8.6868   26.989   12.309   5.3219   12.261   5.0070   1.2366   3.1561   1.2689 1.850935 1.771750 
1 1 1  -14   28   25 o   9.0405   0.6458   83.877   11.593   87.468   15.709   79.581   17.180   9.2672   0.8475   8.8139   0.9746 0.4533634 1.291560 
1 1 1  -14   28   26 o   19.875   0.6183  412.242   22.900  377.949   39.513  429.587   28.101   19.158   1.0313   20.593   0.6823 -1.435009 1.236533 
1 1 1  -14   28   27 o   10.985   0.6575  120.861   13.932  135.444   23.510  112.968   17.296   11.452   1.0264   10.519   0.8221 0.9333315 1.315097 
1 1 1  -14   28   28 o   13.783   0.6034  184.095   16.003  233.798   27.609  158.946   19.639   15.085   0.9151   12.482   0.7867 2.603467 1.206780 
1 1 1  -14   28   29 o   3.7650   1.4987   9.6111   16.928   9.6111   16.928   0.0000   0.0000   3.7650   1.4987  ?   ?       ?      ? 
1 1 1  -14   28   30 o   14.438   0.7180  212.656   20.733  212.656   20.733   0.0000   0.0000   14.438   0.7180  ?   ?       ?      ? 
1 1 1  -14   28   31 o   4.3111   1.5613   18.490   17.325   18.490   17.325   0.0000   0.0000   4.3111   1.5613  ?   ?       ?      ? 
1 1 1  -14   28   32 o   4.9074   1.5371   27.433   16.774   27.433   16.774   0.0000   0.0000   4.9074   1.5371  ?   ?       ?      ? 
1 1 1  -14   28   33 f   6.5516   1.0975   41.779   12.460   71.695   26.418   33.220   14.130   7.7008   1.7544   5.4023   1.3192 2.298503 2.195066 
1 1 1  -14   28   34 o   15.235   0.6553  232.577   18.213  274.141   34.606  216.653   21.420   15.992   1.0820   14.478   0.7397 1.514254 1.310688 
1 1 1  -14   28   35 o   17.557   0.6356  307.849   21.015  380.819   37.973  275.633   25.231   18.853   1.0071   16.261   0.7758 2.591597 1.271285 
1 1 1  -14   28   36 o   4.3847   1.0187   22.278   10.785   13.875   15.771   29.660   14.781   3.7879   1.4646   4.9815   1.4165 -1.193665 2.037480 
1 1 1  -14   28   37 o   3.2088   0.9359   4.2901   10.206   14.999   15.025  -4.8821   13.905   3.7887   1.4383   2.6289   1.1981 1.159717 1.871890 
1 1 1  -14   29    1 o   10.964   0.6700  117.654   13.796  110.645   16.620  133.182   24.738   10.475   0.7933   11.453   1.0800 -0.9771996 1.340073 
1 1 1  -14   29    2 o   17.113   0.6403  305.022   20.194  321.116   24.612  271.868   35.326   17.864   0.6889   16.363   1.0794 1.500792 1.280530 
1 1 1  -14   29    3 o   23.108   0.6120  535.085   26.479  527.530   32.119  551.114   46.782   22.894   0.7015   23.321   1.0030 -0.4276695 1.223944 
1 1 1  -14   29    4 o   29.115   0.5096  854.283   29.649  825.501   42.329  882.006   41.543   28.628   0.7393   29.602   0.7017 -0.9741211 1.019273 
1 1 1  -14   29    5 o   9.7793   0.5607   96.550   10.904   83.634   15.232  110.126   15.616   9.1030   0.8366   10.456   0.7468 -1.352502 1.121453 
1 1 1  -14   29    6 o   11.952   0.5163  143.854   12.341  145.224   17.444  142.482   17.461   12.009   0.7263   11.894   0.7340 0.1147928 1.032628 
1 1 1  -14   29    7 o   28.498   0.5026  817.308   28.639  790.177   40.135  845.453   40.879   28.015   0.7163   28.981   0.7053 -0.9663086 1.005244 
1 1 1  -14   29    8 o   3.5296   0.8736   11.124   7.9390   15.893   10.239   3.9365   12.571   3.9362   1.1954   3.1229   1.2741 0.8132827 1.747140 
1 1 1  -14   29    9 o   15.717   0.4671  248.437   14.628  247.953   19.854  249.012   21.636   15.704   0.6321   15.730   0.6877 -0.2573872E-01 0.9341095 
1 1 1  -14   29   10 o   23.597   0.4796  560.460   22.607  562.843   31.268  557.850   32.725   23.653   0.6610   23.540   0.6951 0.1126270 0.9591765 
1 1 1  -14   29   11 o   29.240   0.5035  861.461   29.414  866.577   40.727  855.883   42.526   29.336   0.6941   29.144   0.7296 0.1920528 1.007037 
1 1 1  -14   29   12 o   21.079   0.4706  447.025   19.807  442.990   27.186  451.590   28.916   20.981   0.6479   21.177   0.6827 -0.1953678 0.9411866 
1 1 1  -14   29   13 o   15.667   0.4704  245.957   14.625  238.240   19.380  256.168   22.291   15.388   0.6297   15.945   0.6990 -0.5572348 0.9408081 
1 1 1  -14   29   14 o   42.008   0.5866  1780.12   49.229  1669.65   68.047  1901.43   71.307   40.639   0.8372   43.376   0.8220 -2.737564 1.173262 
1 1 1  -14   29   15 o   11.621   0.5274  137.923   11.942  144.508   15.470  128.215   18.784   11.981   0.6456   11.261   0.8341 0.7205715 1.054732 
1 1 1  -14   29   16 o   19.257   0.4746  373.242   18.184  369.927   24.455  377.341   27.194   19.169   0.6379   19.346   0.7028 -0.1772366 0.9491452 
1 1 1  -14   29   17 o   17.148   0.4745  297.430   16.165  307.163   21.868  285.705   24.002   17.467   0.6260   16.829   0.7131 0.6380787 0.9489075 
1 1 1  -14   29   18 o   9.5536   0.7388  100.051   12.137  108.465   14.332   78.709   22.825   10.370   0.6910   8.7375   1.3062 1.632290 1.477687 
1 1 1  -14   29   19 o   17.909   0.6147  334.535   19.831  347.746   23.691  303.614   36.245   18.575   0.6377   17.242   1.0511 1.333338 1.229387 
1 1 1  -14   29   20 f   12.823   0.6358  167.613   14.950  168.186   17.907  166.295   27.158   12.903   0.6939   12.743   1.0656 0.1600533 1.271652 
1 1 1  -14   29   21 o   4.6153   1.0050   21.769   9.6692   20.721   11.661   24.074   17.297   4.4132   1.2593   4.8175   1.5667 -0.4043560 2.010071 
1 1 1  -14   29   22 o   5.4088   0.9554   30.671   9.7929   28.776   11.864   34.723   17.348   5.1802   1.1725   5.6374   1.5088 -0.4571567 1.910826 
1 1 1  -14   29   23 o   7.0447   0.8627   52.875   11.061   53.891   13.521   50.820   19.230   7.2600   0.9312   6.8293   1.4526 0.4307342 1.725433 
1 1 1  -14   29   24 o   20.605   0.6168  447.238   23.438  472.364   28.634  396.219   40.801   21.601   0.6628   19.609   1.0403 1.991663 1.233533 
1 1 1  -14   29   25 o   17.962   0.6161  344.558   20.534  375.441   25.487  287.428   34.665   19.246   0.6621   16.677   1.0393 2.568882 1.232291 
1 1 1  -14   29   26 o   19.906   0.6820  407.433   27.108  441.192   39.207  376.516   37.521   20.705   0.9468   19.107   0.9818 1.598133 1.363973 
1 1 1  -14   29   27 o   3.4191   1.0006   4.9452   11.180   6.5323   15.902   3.3939   15.721   3.5132   1.4332   3.3250   1.3966 0.1881888 2.001130 
1 1 1  -14   29   28 o   3.7835   1.1156   6.4569   13.091   8.1380   23.780   5.7260   15.680   4.1283   1.7248   3.4387   1.4153 0.6895974 2.231099 
1 1 1  -14   29   29 o   14.274   0.6291  211.979   17.470  217.403   22.449  203.651   27.817   14.565   0.7707   13.984   0.9946 0.5806856 1.258246 
1 1 1  -14   29   30 o   7.2898   1.0562   55.984   15.399   55.984   15.399   0.0000   0.0000   7.2898   1.0562  ?   ?       ?      ? 
1 1 1  -14   29   31 o   4.8626   1.3795   26.989   14.037   26.989   14.037   0.0000   0.0000   4.8626   1.3795  ?   ?       ?      ? 
1 1 1  -14   29   32 o   5.4921   1.1794   36.984   13.481   39.568   15.518   29.036   27.216   5.8840   1.3477   5.1003   1.9359 0.7836800 2.358752 
1 1 1  -14   29   33 o   5.2316   0.9415   32.367   10.071   23.947   15.151   39.033   13.480   4.5614   1.4647   5.9019   1.1832 -1.340492 1.882939 
1 1 1  -14   29   34 o   5.5551   1.1190   35.496   11.706   42.962   23.969   33.158   13.414   5.7569   1.8416   5.3533   1.2717 0.4036479 2.238066 
1 1 1  -14   29   35 o   15.737   0.6537  260.321   19.232  277.720   34.164  252.249   23.270   15.940   1.0716   15.533   0.7490 0.4067402 1.307457 
1 1 1  -14   29   36 o   8.9268   0.9158   86.788   14.669  104.457   28.485   80.411   17.113   9.2680   1.5367   8.5856   0.9966 0.6824150 1.831600 
1 1 1  -14   30    1 o   28.226   0.6525  803.354   34.539  796.761   42.021  817.082   60.637   28.109   0.7475   28.342   1.0697 -0.2328873 1.305000 
1 1 1  -14   30    2 o   11.591   0.7593  145.598   15.413  157.452   18.349  117.187   28.407   12.498   0.7341   10.685   1.3293 1.812812 1.518551 
1 1 1  -14   30    3 o   14.572   0.4992  214.532   14.508  201.410   20.857  226.832   20.193   14.134   0.7378   15.010   0.6726 -0.8757648 0.9983980 
1 1 1  -14   30    4 o   26.472   0.5010  707.076   26.484  678.375   37.954  734.315   36.974   25.941   0.7315   27.003   0.6846 -1.061808 1.001925 
1 1 1  -14   30    5 o   15.689   0.4790  247.784   15.029  253.594   21.458  242.190   21.055   15.870   0.6761   15.508   0.6788 0.3613834 0.9580620 
1 1 1  -14   30    6 o   2.9046   0.8245   1.2415   8.0155   10.617   11.170  -8.7106   11.509   3.4890   1.2551   2.3203   1.0695 1.168664 1.648919 
1 1 1  -14   30    7 o   6.3855   0.7415   42.410   9.1681   45.896   12.552   38.423   13.423   6.7295   0.9326   6.0415   1.1530 0.6880713 1.482948 
1 1 1  -14   30    8 o   25.652   0.4884  663.674   25.023  684.006   34.891  642.141   35.908   26.063   0.6694   25.241   0.7113 0.8214931 0.9767244 
1 1 1  -14   30    9 o   21.039   0.4664  445.098   19.584  437.646   26.730  453.733   28.774   20.853   0.6409   21.225   0.6778 -0.3717442 0.9328698 
1 1 1  -14   30   10 o   25.808   0.4842  670.434   24.968  659.080   34.405  683.067   36.291   25.581   0.6725   26.035   0.6970 -0.4544506 0.9684987 
1 1 1  -14   30   11 o   18.335   0.4734  338.356   17.333  333.916   23.794  343.375   25.299   18.211   0.6533   18.460   0.6852 -0.2497711 0.9467559 
1 1 1  -14   30   12 o   21.217   0.4721  452.196   19.997  432.386   27.292  475.158   29.383   20.719   0.6586   21.715   0.6765 -0.9963226 0.9441831 
1 1 1  -14   30   13 o   30.008   0.5065  906.680   30.355  877.804   41.568  939.672   44.431   29.502   0.7045   30.515   0.7280 -1.013176 1.013074 
1 1 1  -14   30   14 o   20.196   0.4661  408.281   18.760  376.278   25.303  447.351   27.957   19.324   0.6547   21.068   0.6635 -1.743992 0.9321011 
1 1 1  -14   30   15 o   21.298   0.4813  454.950   20.440  423.782   27.661  492.438   30.337   20.500   0.6747   22.095   0.6865 -1.595036 0.9625212 
1 1 1  -14   30   16 o   17.044   0.4861  290.348   16.490  261.631   22.090  326.487   24.781   16.102   0.6860   17.986   0.6889 -1.884647 0.9721648 
1 1 1  -14   30   17 o   10.487   0.5579  108.938   11.569   91.467   15.152  133.358   17.914   9.5003   0.7974   11.475   0.7806 -1.974244 1.115891 
1 1 1  -14   30   18 o   5.7382   0.8087   36.052   8.9158   43.231   11.799   26.497   13.613   6.5144   0.9056   4.9620   1.3402 1.552395 1.617440 
1 1 1  -14   30   19 o   18.258   0.4883  337.456   17.738  340.010   23.944  334.350   26.407   18.345   0.6526   18.170   0.7267 0.1754532 0.9766802 
1 1 1  -14   30   20 o   17.419   0.4881  305.358   16.954  285.217   22.913  329.726   25.203   16.790   0.6823   18.048   0.6982 -1.257639 0.9762836 
1 1 1  -14   30   21 o   3.5312   0.8692   10.321   8.5162   19.480   11.095  -2.8132   13.286   4.2750   1.2310   2.7874   1.2274 1.487593 1.738321 
1 1 1  -14   30   22 f   3.3975   0.9075   9.2836   8.4098   10.650   11.026   7.3823   13.004   3.4460   1.2459   3.3490   1.3197 0.9695053E-01 1.814928 
1 1 1  -14   30   23 o   11.437   0.5682  133.486   12.890  133.745   17.186  133.153   19.490   11.464   0.7495   11.410   0.8541 0.5477715E-01 1.136342 
1 1 1  -14   30   24 o   4.4135   1.0027   20.404   10.124   16.691   14.199   24.242   14.438   4.0998   1.4201   4.7272   1.4159 -0.6274533 2.005382 
1 1 1  -14   30   25 o   6.4076   1.1372   44.293   14.222   56.604   23.449   37.129   17.888   7.0563   1.6848   5.7588   1.5279 1.297518 2.274452 
1 1 1  -14   30   26 o   10.036   0.8355  101.705   16.224  123.468   27.447   90.015   20.115   10.787   1.2722   9.2843   1.0833 1.502836 1.670918 
1 1 1  -14   30   27 o   17.713   0.7100  320.464   24.889  391.122   38.174  268.222   32.824   19.393   0.9842   16.034   1.0236 3.358419 1.420017 
1 1 1  -14   30   28 o   9.2613   1.1230   90.775   20.800   0.0000   0.0000   90.775   20.800  ?   ?    9.2613   1.1230      ?      ? 
1 1 1  -14   30   29 o   4.8282   1.0810   26.804   12.386   14.768   19.032   35.646   16.312   4.0987   1.6021   5.5578   1.4517 -1.459081 2.161980 
1 1 1  -14   30   30 o   15.216   0.6129  241.661   17.922  241.902   22.484  241.241   29.682   15.316   0.7340   15.116   0.9818 0.2003193 1.225843 
1 1 1  -14   30   31 o   6.8814   1.1235   51.064   15.462   51.064   15.462   0.0000   0.0000   6.8814   1.1235  ?   ?       ?      ? 
1 1 1  -14   30   32 o   4.5344   1.3394   23.815   12.988   23.815   12.988   0.0000   0.0000   4.5344   1.3394  ?   ?       ?      ? 
1 1 1  -14   30   33 o   11.129   1.2930  139.832   28.780  139.832   28.780   0.0000   0.0000   11.129   1.2930  ?   ?       ?      ? 
1 1 1  -14   30   34 o   11.048   0.8410  131.441   18.163  177.124   28.980  101.887   23.309   12.605   1.1495   9.4916   1.2279 3.113544 1.682012 
1 1 1  -14   31    1 o   24.433   0.6565  624.623   29.672  660.534   36.334  552.724   51.412   25.593   0.7098   23.273   1.1045 2.319891 1.312971 
1 1 1  -14   31    2 o   12.250   0.5304  152.279   12.918  135.805   18.497  167.966   18.050   11.592   0.7979   12.907   0.6992 -1.315550 1.060874 
1 1 1  -14   31    3 o   13.694   0.5078  189.386   13.886  177.889   19.697  200.745   19.578   13.276   0.7418   14.112   0.6937 -0.8352642 1.015617 
1 1 1  -14   31    4 o   6.6543   0.7471   45.210   9.6653   38.710   12.984   53.289   14.475   6.0693   1.1105   7.2393   0.9998 -1.169944 1.494277 
1 1 1  -14   31    5 o   23.591   0.4901  561.445   23.106  541.978   32.866  580.468   32.491   23.182   0.7089   24.000   0.6769 -0.8179913 0.9801543 
1 1 1  -14   31    6 o   28.193   0.5025  801.743   28.332  811.214   40.127  792.328   40.008   28.360   0.7075   28.026   0.7138 0.3342113 1.004958 
1 1 1  -14   31    7 o   33.278   0.5348  1118.68   35.582  1137.76   50.071  1099.22   50.574   33.569   0.7458   32.987   0.7666 0.5824127 1.069506 
1 1 1  -14   31    8 o   25.411   0.4853  653.173   24.581  697.101   34.266  606.603   35.282   26.305   0.6513   24.518   0.7195 1.786800 0.9705378 
1 1 1  -14   31    9 f   9.2080   0.5507   85.483   10.055   84.021   13.323   87.418   15.328   9.1228   0.7302   9.2932   0.8247 -0.1704321 1.101485 
1 1 1  -14   31   10 o   25.381   0.4832  651.974   24.422  679.868   33.475  620.234   35.708   25.976   0.6443   24.787   0.7203 1.188673 0.9664364 
1 1 1  -14   31   11 o   23.778   0.4780  568.347   22.692  534.738   31.044  606.907   33.252   23.026   0.6741   24.530   0.6778 -1.503513 0.9559396 
1 1 1  -14   31   12 o   14.298   0.4887  204.115   13.891  185.993   18.463  227.757   21.089   13.576   0.6800   15.019   0.7021 -1.442686 0.9773588 
1 1 1  -14   31   13 o   4.5497   0.7984   20.995   7.1449   16.548   9.0943   28.168   11.549   3.9595   1.1059   5.1399   1.1519 -1.180402 1.596862 
1 1 1  -14   31   14 f   8.7058   0.5618   75.901   9.6643   71.073   12.574   82.870   15.107   8.3782   0.7504   9.0334   0.8362 -0.6551208 1.123518 
1 1 1  -14   31   15 o   9.6358   0.5692   94.442   10.829   95.485   14.274   93.028   16.621   9.7105   0.7350   9.5610   0.8692 0.1494694 1.138312 
1 1 1  -14   31   16 o   5.1669   0.8230   29.180   8.2364   32.309   10.773   24.779   12.777   5.5352   1.0104   4.7987   1.2994 0.7364469 1.645992 
1 1 1  -14   31   17 o   28.499   0.5164  822.427   29.395  809.731   40.446  836.642   42.797   28.273   0.7153   28.724   0.7450 -0.4504528 1.032748 
1 1 1  -14   31   18 o   5.3106   0.8265   29.457   8.3760   26.323   10.660   34.513   13.541   4.9598   1.1032   5.6615   1.2309 -0.7017560 1.652942 
1 1 1  -14   31   19 o   22.946   0.4970  533.655   22.773  530.379   31.332  537.325   33.158   22.879   0.6847   23.013   0.7204 -0.1332874 0.9939121 
1 1 1  -14   31   20 o   12.495   0.5392  158.749   13.467  154.261   18.668  163.619   19.446   12.313   0.7581   12.678   0.7669 -0.3654308 1.078366 
1 1 1  -14   31   21 o   12.210   0.5512  152.337   13.424  159.224   18.609  144.865   19.382   12.508   0.7439   11.911   0.8136 0.5975990 1.102410 
1 1 1  -14   31   22 f   7.1311   0.7550   52.758   10.765   51.149   15.045   54.446   15.411   7.0188   1.0718   7.2434   1.0638 -0.2246175 1.510058 
1 1 1  -14   31   23 o   7.2329   0.7668   54.489   11.068   49.845   15.471   59.358   15.840   6.9076   1.1199   7.5582   1.0479 -0.6505618 1.533661 
1 1 1  -14   31   24 o   5.6948   0.8950   36.167   10.534   53.142   14.731   18.400   15.071   7.1461   1.0307   4.2434   1.4635 2.902708 1.789972 
1 1 1  -14   31   25 o   4.2397   0.9532   18.630   10.534  -0.3511   16.945   30.586   13.449   3.2258   1.4040   5.2536   1.2895 -2.027804 1.906340 
1 1 1  -14   31   26 o   15.612   0.6882  262.340   20.252  226.987   33.448  282.801   25.446   14.631   1.1431   16.593   0.7668 -1.961967 1.376446 
1 1 1  -14   31   27 o   3.7711   0.9454   10.335   9.3135   25.636   15.383   1.4805   11.702   4.7509   1.4694   2.7912   1.1901 1.959673 1.890874 
1 1 1  -14   31   28 o   11.348   0.6431  136.821   14.159  144.187   18.290  125.805   22.366   11.806   0.7746   10.891   1.0268 0.9148445 1.286218 
1 1 1  -14   31   29 o   7.8410   1.0062   74.654   14.638   47.813   22.387   94.700   19.347   6.2479   1.7316   9.4341   1.0254 -3.186209 2.012445 
1 1 1  -14   31   30 o   5.0663   0.9120   15.598   12.711   67.408   20.453 -17.0051   16.224   7.6486   1.3881   2.4839   1.1833 5.164669 1.824076 
1 1 1  -14   31   31 o   3.1689   0.9590   4.1396   10.214   0.0005   18.970   5.8296   12.122   3.2862   1.4558   3.0516   1.2488 0.2346334 1.918045 
1 1 1  -14   31   32 o   5.2102   1.2741   31.771   16.160   20.099   20.471   51.071   26.324   4.3023   1.6672   6.1181   1.9271 -1.815747 2.548176 
1 1 1  -14   31   33 o   10.543   0.9625  129.813   19.892  129.271   25.834  130.602   31.175   10.677   1.2098   10.410   1.4974 0.2672615 1.925057 
1 1 1  -14   32    1 o   8.1383   0.7720   63.576   12.163   50.318   15.115   87.929   20.486   7.0124   1.0777   9.2643   1.1056 -2.251887 1.544003 
1 1 1  -14   32    2 o   30.432   0.5198  934.829   31.611  970.641   45.767  902.157   43.715   30.987   0.7385   29.877   0.7316 1.110155 1.039503 
1 1 1  -14   32    3 o   4.3261   0.8971   19.125   8.6655   27.574   12.372   10.989   12.141   5.0766   1.2312   3.5757   1.3052 1.500832 1.794260 
1 1 1  -14   32    4 o   4.6520   0.7706   20.635   8.4070   2.4152   11.459   41.877   12.373   2.8926   1.2019   6.4114   0.9649 -3.518751 1.541298 
1 1 1  -14   32    5 o   7.4685   0.6740   56.884   10.050   58.232   13.913   55.413   14.534   7.5659   0.9195   7.3711   0.9858 0.1947694 1.348092 
1 1 1  -14   32    6 o   14.655   0.4921  217.128   14.404  221.647   20.004  212.262   20.758   14.818   0.6750   14.492   0.7162 0.3256950 0.9841641 
1 1 1  -14   32    7 o   6.9600   0.7750   57.101   9.4039   77.861   12.351   28.469   14.505   8.7775   0.7036   5.1425   1.3811 3.635044 1.549984 
1 1 1  -14   32    8 o   29.911   0.5066  905.269   30.287  920.964   42.280  888.727   43.407   30.185   0.7004   29.637   0.7323 0.5477791 1.013297 
1 1 1  -14   32    9 o   14.674   0.4716  216.619   13.811  203.775   18.798  231.683   20.358   14.205   0.6617   15.144   0.6722 -0.9391184 0.9431976 
1 1 1  -14   32   10 o   12.860   0.4880  167.258   12.472  167.554   16.744  166.889   18.694   12.881   0.6499   12.839   0.7280 0.4154205E-01 0.9759139 
1 1 1  -14   32   11 o   12.786   0.4928  163.946   12.544  150.399   16.780  181.107   18.886   12.195   0.6880   13.378   0.7059 -1.183212 0.9856980 
1 1 1  -14   32   12 o   4.4512   0.8246   21.731   7.4514   24.802   9.6141   17.110   11.792   4.8311   1.0267   4.0714   1.2906 0.7596846 1.649171 
1 1 1  -14   32   13 o   8.9408   0.5774   80.823   10.254   77.553   13.613   85.111   15.590   8.7397   0.7788   9.1419   0.8527 -0.4022150 1.154800 
1 1 1  -14   32   14 o   13.402   0.4960  180.037   13.224  162.855   17.654  202.006   19.962   12.682   0.6960   14.121   0.7068 -1.439600 0.9919798 
1 1 1  -14   32   15 o   10.428   0.5412  109.263   11.224   96.822   15.017  125.012   16.895   9.7617   0.7692   11.094   0.7615 -1.332172 1.082325 
1 1 1  -14   32   16 o   5.3000   1.0200   29.757   10.143   32.048   20.004   28.964   11.767   5.4146   1.6758   5.1853   1.1633 0.2293086 2.039992 
1 1 1  -14   32   17 f   7.1972   0.8284   49.978   11.255   66.691   20.436   42.702   13.484   7.9675   1.2824   6.4269   1.0490 1.540604 1.656817 
1 1 1  -14   32   18 o   7.9805   0.8901   69.299   12.523   63.902   22.534   71.711   15.063   7.6001   1.5353   8.3608   0.9008 -0.7606974 1.780100 
1 1 1  -14   32   19 o   11.642   0.5565  139.785   12.810  155.720   17.606  121.856   18.675   12.376   0.7113   10.908   0.8560 1.468162 1.112979 
1 1 1  -14   32   20 o   14.279   0.5221  207.632   14.907  201.680   20.799  213.919   21.376   14.068   0.7392   14.490   0.7376 -0.4211712 1.044299 
1 1 1  -14   32   21 o   2.9427   0.8478   3.9323   7.9901  -0.3193   11.971   7.3483   10.730   2.7509   1.1887   3.1346   1.2091 -0.3837037 1.695558 
1 1 1  -14   32   22 o   6.9841   0.7839   52.536   10.471   57.033   13.969   46.769   15.820   7.4229   0.9410   6.5453   1.2542 0.8775296 1.567894 
1 1 1  -14   32   23 o   11.883   0.5571  144.034   13.182  135.657   17.666  154.560   19.802   11.503   0.7679   12.262   0.8074 -0.7593660 1.114250 
1 1 1  -14   32   24 o   3.7064   0.9845   11.818   9.9900   16.545   14.617   7.6737   13.685   4.0457   1.4378   3.3671   1.3452 0.6786132 1.968948 
1 1 1  -14   32   25 o   12.659   0.8546  166.660   21.637   0.0000   0.0000  166.660   21.637  ?   ?    12.659   0.8546      ?      ? 
1 1 1  -14   32   26 o   4.6826   1.4056   25.010   14.216   0.0000   0.0000   25.010   14.216  ?   ?    4.6826   1.4056      ?      ? 
1 1 1  -14   32   27 o   6.5395   1.3889   49.111   17.604   0.0000   0.0000   49.111   17.604  ?   ?    6.5395   1.3889      ?      ? 
1 1 1  -14   32   28 o   8.9834   0.8908   87.393   15.167  120.589   23.405   63.362   19.914   10.556   1.1086   7.4108   1.3947 3.145219 1.781674 
1 1 1  -14   32   29 o   14.719   0.7040  231.020   20.642  260.764   30.589  206.152   27.970   15.598   0.9805   13.840   1.0105 1.757907 1.407997 
1 1 1  -14   32   30 o   3.8169   0.9136   15.756   10.051 -10.6928   18.904   26.179   11.867   2.8873   1.3445   4.7465   1.2374 -1.859205 1.827241 
1 1 1  -14   32   31 o   4.9090   0.9519   32.560   11.186   6.4302   20.067   44.339   13.473   3.5675   1.5403   6.2506   1.1188 -2.683159 1.903705 
1 1 1  -14   33    1 o   9.9028   0.5916  101.297   11.530   85.466   16.882  115.136   15.785   9.1481   0.9227   10.657   0.7405 -1.509343 1.183120 
1 1 1  -14   33    2 f   14.430   0.5057  210.767   14.572  212.944   21.264  208.838   20.010   14.496   0.7334   14.365   0.6965 0.1311092 1.011469 
1 1 1  -14   33    3 o   12.296   0.5259  154.134   12.857  141.054   18.645  165.993   17.753   11.785   0.7910   12.807   0.6931 -1.022297 1.051701 
1 1 1  -14   33    4 o   9.7300   0.5468   96.392   10.578  108.560   15.002   84.358   14.919   10.351   0.7246   9.1085   0.8189 1.242897 1.093505 
1 1 1  -14   33    5 o   3.2412   0.8018   5.6182   7.6925  -7.8350   10.921   18.867   10.837   2.2675   1.0439   4.2149   1.2174 -1.947491 1.603675 
1 1 1  -14   33    6 o   11.095   0.5230  125.185   11.557  137.366   16.283  112.816   16.407   11.648   0.6989   10.541   0.7783 1.107584 1.046041 
1 1 1  -14   33    7 o   6.8789   0.6446   48.009   8.8344   42.903   11.993   54.069   13.063   6.4793   0.9255   7.2784   0.8974 -0.7991118 1.289119 
1 1 1  -14   33    8 o   7.6257   0.5850   59.046   8.8403   58.169   11.701   60.212   13.493   7.5683   0.7731   7.6830   0.8781 -0.1147056 1.169918 
1 1 1  -14   33    9 o   3.7898   0.8522   13.686   7.1088   10.376   8.8948   19.539   11.827   3.2872   1.1247   4.2923   1.2806 -1.005094 1.704379 
1 1 1  -14   33   10 o   10.824   0.5121  118.576   10.931  117.302   14.286  120.376   16.979   10.766   0.6635   10.882   0.7802 -0.1154432 1.024142 
1 1 1  -14   33   11 o   10.350   0.5508  108.878   11.396  106.292   15.799  111.682   16.454   10.224   0.7727   10.477   0.7852 -0.2531509 1.101643 
1 1 1  -14   33   12 o   10.140   0.7863  105.432   13.917  109.031   27.568  104.201   16.122   10.168   1.3557   10.113   0.7971 0.5479431E-01 1.572673 
1 1 1  -14   33   13 o   10.829   0.9093  125.415   19.276  101.414   28.045  146.907   26.539   9.7644   1.4361   11.894   1.1156 -2.129740 1.818522 
1 1 1  -14   33   14 o   26.180   0.7174  707.753   37.564  704.626   53.136  710.877   53.110   26.120   1.0172   26.239   1.0120 -0.1198044 1.434865 
1 1 1  -14   33   15 f   6.8969   1.1411   53.935   15.492   60.162   21.052   46.582   22.879   7.3901   1.4760   6.4037   1.7407 0.9864421 2.282263 
1 1 1  -14   33   16 o   12.713   0.7773  168.073   19.725  166.386   27.019  169.999   28.864   12.659   1.0672   12.767   1.1304 -0.1080217 1.554577 
1 1 1  -14   33   17 o   8.1170   0.7644   60.545   11.545   93.308   21.806   47.783   13.609   9.4404   1.1549   6.7936   1.0016 2.646875 1.528764 
1 1 1  -14   33   18 o   2.9301   0.8394   5.7366   6.5825  -9.8758   17.827   8.2011   7.0830   2.9389   1.3458   2.9213   1.0035 0.1760483E-01 1.678792 
1 1 1  -14   33   19 o   2.8792   0.8656   3.0960   7.5718  -9.3664   18.174   5.7135   8.3291   2.9833   1.3634   2.7752   1.0667 0.2080309 1.731136 
1 1 1  -14   33   20 o   11.349   0.6740  129.076   14.658  150.034   25.261  118.437   17.999   11.973   1.0549   10.726   0.8390 1.247030 1.347901 
1 1 1  -14   33   21 o   5.1782   1.0742   29.134   11.244   34.603   20.002   26.608   13.595   5.4786   1.6724   4.8778   1.3485 0.6008201 2.148333 
1 1 1  -14   33   22 o   12.073   0.6781  148.079   15.950  173.055   26.353  133.639   20.037   12.811   1.0285   11.335   0.8839 1.476269 1.356130 
1 1 1  -14   33   23 o   4.6314   0.9522   26.135   10.348   7.0813   18.324   35.056   12.538   3.6349   1.5159   5.6279   1.1527 -1.993016 1.904422 
1 1 1  -14   33   24 o   11.178   0.8820  130.611   19.718   0.0000   0.0000  130.611   19.718  ?   ?    11.178   0.8820      ?      ? 
1 1 1  -14   33   25 o   5.2483   1.3565   31.754   14.342   0.0000   0.0000   31.754   14.342  ?   ?    5.2483   1.3565      ?      ? 
1 1 1  -14   33   26 o   14.052   0.8440  207.018   23.720   0.0000   0.0000  207.018   23.720  ?   ?    14.052   0.8440      ?      ? 
1 1 1  -14   33   27 o   4.7762   0.8800   30.445   8.9625   7.9738   19.092   36.797   10.150   3.6474   1.5359   5.9050   0.8595 -2.257588 1.760047 
1 1 1  -14   33   28 o   4.9807   1.0916   25.053   12.711   51.552   21.136   10.039   15.910   6.4092   1.6416   3.5522   1.4393 2.856945 2.183264 
1 1 1  -14   33   29 o   6.4481   0.9290   45.870   10.226   54.630   21.005   43.149   11.707   6.5639   1.6118   6.3323   0.9244 0.2315617 1.858075 
1 1 1  -14   34    1 o   13.157   0.5678  174.591   13.635  171.827   16.202  181.302   25.244   13.032   0.6217   13.283   0.9502 -0.2512465 1.135525 
1 1 1  -14   34    2 o   9.6780   0.6091   86.450   10.908   73.041   12.814  121.738   20.787   8.4729   0.7562   10.883   0.9550 -2.410384 1.218126 
1 1 1  -14   34    3 o   4.7472   0.7605   25.997   7.4528   35.861   9.6774   11.619   11.683   5.9285   0.8162   3.5659   1.2835 2.362560 1.521021 
1 1 1  -14   34    4 o   2.4227   0.7378  -0.4687   6.5202   2.1356   8.4681  -4.2608   10.218   2.5083   1.0370   2.3371   1.0497 0.1711850 1.475502 
1 1 1  -14   34    5 o   11.463   0.4727  134.869   10.582  141.993   13.789  124.662   16.505   11.854   0.5816   11.071   0.7454 0.7836809 0.9454866 
1 1 1  -14   34    6 o   18.200   0.4384  336.450   15.711  342.749   20.607  327.703   24.282   18.424   0.5592   17.975   0.6754 0.4486389 0.8768871 
1 1 1  -14   34    7 f   5.8466   0.7224   38.271   7.7735   46.038   10.072   26.826   12.226   6.7260   0.7487   4.9671   1.2357 1.758849 1.444833 
1 1 1  -14   34    8 o   23.382   0.4471  558.600   20.357  576.966   26.225  530.759   32.289   23.906   0.5485   22.858   0.7063 1.048431 0.8942705 
1 1 1  -14   34    9 o   8.3054   0.5402   72.703   8.4667   78.902   10.655   62.086   13.945   8.8311   0.6033   7.7796   0.8962 1.051507 1.080377 
1 1 1  -14   34   10 o   10.002   0.7138   97.484   13.177  118.990   24.732   88.959   15.571   10.677   1.1582   9.3263   0.8348 1.350580 1.427688 
1 1 1  -14   34   11 o   8.9928   0.7254   72.165   11.999  117.495   23.278   55.762   14.003   10.629   1.0950   7.3569   0.9517 3.271850 1.450799 
1 1 1  -14   34   12 o   18.868   0.7256  369.757   27.275  356.840   39.916  381.072   37.357   18.524   1.0774   19.212   0.9723 -0.6871643 1.451223 
1 1 1  -14   34   13 o   11.867   0.8635  149.726   20.257  133.683   29.811  163.489   27.612   11.215   1.3291   12.518   1.1028 -1.303210 1.727051 
1 1 1  -14   34   14 o   3.9056   1.1378   0.2226   15.514   22.776   23.294 -17.7544   20.797   4.8444   1.8010   2.9669   1.3909 1.877473 2.275527 
1 1 1  -14   34   15 o   13.579   0.7634  191.499   20.644  169.198   28.109  217.614   30.419   12.711   1.1057   14.446   1.0528 -1.734798 1.526758 
1 1 1  -14   34   16 o   19.566   0.7037  397.524   27.513  381.158   37.974  415.608   39.918   19.145   0.9917   19.986   0.9986 -0.8411274 1.407402 
1 1 1  -14   34   17 o   15.984   0.7219  266.085   23.041  251.765   31.555  282.439   33.722   15.528   1.0161   16.440   1.0256 -0.9121561 1.443714 
1 1 1  -14   34   18 f   8.8538   0.9856   84.996   16.819   67.849   22.501  106.703   25.317   7.7419   1.5074   9.9656   1.2702 -2.223709 1.971240 
1 1 1  -14   34   19 o   3.7547   1.1174   5.1704   14.098  -0.3427   18.194   13.456   22.304   3.2994   1.4449   4.2100   1.7048 -0.9106038 2.234759 
1 1 1  -14   34   20 o   3.4064   1.0869 -15.3512   14.839 -28.6023   17.826   14.553   26.779   2.3721   1.1566   4.4408   1.8406 -2.068762 2.173886 
1 1 1  -14   34   21 o   4.6741   0.9396   11.924   9.7951   53.427   19.810  -1.5071   11.269   6.7787   1.5008   2.5694   1.1309 4.209295 1.879188 
1 1 1  -14   34   22 o   11.315   0.7136  131.733   15.807  156.466   25.772  116.818   20.013   12.104   1.0646   10.527   0.9506 1.577217 1.427261 
1 1 1  -14   34   23 o   4.1415   1.0950   19.124   9.2086   0.0000   0.0000   19.124   9.2086  ?   ?    4.1415   1.0950      ?      ? 
1 1 1  -14   34   24 o   4.8069   0.8781   25.003   8.1309   0.0000   0.0000   25.003   8.1309  ?   ?    4.8069   0.8781      ?      ? 
1 1 1  -14   34   25 f   1.2808   0.6367 -15.1595   6.3515   0.0000   0.0000 -15.1595   6.3515  ?   ?    1.2808   0.6367      ?      ? 
1 1 1  -14   34   26 o   3.3489   1.1169   12.103   8.7698   0.0000   0.0000   12.103   8.7698  ?   ?    3.3489   1.1169      ?      ? 
1 1 1  -14   34   27 o   14.051   0.5961  191.832   15.843  271.169   28.712  157.100   18.997   15.895   0.9032   12.206   0.7782 3.688859 1.192158 
1 1 1  -14   35    1 o   3.9909   1.0154   14.804   10.073   13.487   12.694   17.042   16.552   3.7628   1.3396   4.2190   1.5264 -0.4561484 2.030843 
1 1 1  -14   35    2 o   11.908   0.5965  143.323   13.194  139.911   15.867  150.970   23.751   11.734   0.6761   12.083   0.9829 -0.3485928 1.192945 
1 1 1  -14   35    3 o   8.3729   0.7099   68.705   11.162   61.981   13.371   84.163   20.273   7.7718   0.8602   8.9740   1.1295 -1.202157 1.419780 
1 1 1  -14   35    4 o   8.8131   0.7072   80.376   11.220   80.322   13.268   80.510   21.018   8.8747   0.7475   8.7516   1.2008 0.1230640 1.414474 
1 1 1  -14   35    5 o   9.9128   0.6847  105.608   11.695  110.168   13.662   93.108   22.621   10.416   0.6558   9.4093   1.2020 1.007043 1.369303 
1 1 1  -14   35    6 o   11.835   0.5983  139.758   12.380  135.704   14.287  151.980   24.805   11.570   0.6174   12.101   1.0249 -0.5307341 1.196531 
1 1 1  -14   35    7 o   3.1559   0.8889  -5.7484   7.3630 -11.7262   8.1107   22.261   17.557   1.6941   0.8149   4.6177   1.5801 -2.923625 1.777889 
1 1 1  -14   35    8 o   26.653   0.5798  706.514   29.268  663.841   35.571  795.946   51.496   25.535   0.6965   27.771   0.9272 -2.235636 1.159636 
1 1 1  -14   35    9 o   11.671   0.8082  143.777   18.740  128.547   26.911  158.115   26.111   11.029   1.2200   12.313   1.0603 -1.284040 1.616367 
1 1 1  -14   35   10 o   15.604   0.7171  253.315   22.381  253.637   31.727  252.997   31.575   15.613   1.0160   15.596   1.0123 0.1750851E-01 1.434271 
1 1 1  -14   35   11 o   7.1106   1.1289   57.545   15.644   57.675   21.546   57.399   22.752   7.1404   1.5530   7.0809   1.6390 0.5954981E-01 2.257881 
1 1 1  -14   35   12 o   15.289   0.7706  247.112   23.373  223.208   34.044  268.423   32.146   14.528   1.1716   16.050   1.0014 -1.521659 1.541298 
1 1 1  -14   35   13 o   6.8083   1.2115   53.673   16.574   64.302   24.306   44.436   22.659   7.4584   1.6709   6.1582   1.7547 1.300220 2.422959 
1 1 1  -14   35   14 o   14.202   0.7864  213.262   22.298  212.891   32.470  213.593   30.674   14.167   1.1460   14.238   1.0772 -0.7091331E-01 1.572798 
1 1 1  -14   35   15 o   6.1997   1.2147   45.248   15.985   32.671   22.159   58.892   23.080   5.3152   1.7754   7.0841   1.6583 -1.768979 2.429425 
1 1 1  -14   35   16 o   18.672   0.7139  366.541   26.522  318.502   36.442  420.647   38.675   17.335   1.0511   20.009   0.9664 -2.674349 1.427880 
1 1 1  -14   35   17 o   5.1061   1.0340   28.627   14.365   54.146   18.695  -8.1579   22.446   6.8881   1.4047   3.3241   1.5177 3.563993 2.067966 
1 1 1  -14   35   18 o   3.4230   1.0643   0.5250   13.794   3.4628   17.223  -4.7299   23.035   3.3715   1.4408   3.4745   1.5668 -0.1029949 2.128541 
1 1 1  -14   35   19 o   4.0629   1.1505   12.735   15.117   22.878   17.956 -11.9476   28.010   4.5410   1.5956   3.5849   1.6580 0.9561231 2.301063 
1 1 1  -14   35   20 o   8.8276   1.0794   86.484   18.209   75.138   22.711  106.900   30.466   8.0564   1.4634   9.5988   1.5870 -1.542361 2.158734 
1 1 1  -14   35   21 o   6.9063   1.2492   53.504   17.194   34.990   21.106   90.029   29.645   5.3233   1.7306   8.4892   1.8018 -3.165946 2.498315 
1 1 1  -14   35   22 o   6.2063   1.2821   51.452   16.944   56.098   20.627   41.814   29.711   6.8050   1.5502   5.6076   2.0425 1.197365 2.564188 
1 1 1  -14   35   23 o   11.051   1.5323  144.520   33.867   0.0000   0.0000  144.520   33.867  ?   ?    11.051   1.5323      ?      ? 
1 1 1  -14   35   24 o   3.5695   1.2934   13.423   11.891   0.0000   0.0000   13.423   11.891  ?   ?    3.5695   1.2934      ?      ? 
1 1 1  -14   35   25 o   4.2426   0.9904   20.284   8.2509   0.0000   0.0000   20.284   8.2509  ?   ?    4.2426   0.9904      ?      ? 
1 1 1  -14   36    1 o   5.8418   0.9301   37.018   10.179   34.971   12.514   41.021   17.496   5.6652   1.1439   6.0183   1.4669 -0.3530550 1.860185 
1 1 1  -14   36    2 o   12.689   0.5916  168.180   13.520  171.380   16.074  160.444   24.995   12.983   0.6190   12.395   1.0083 0.5881395 1.183140 
1 1 1  -14   36    3 f   2.8091   0.8669   0.1094   8.5774   2.7406   10.004  -7.1915   16.665   2.7109   1.1245   2.9074   1.3198 -0.1964381 1.733825 
1 1 1  -14   36    4 o   12.983   0.5729  170.555   13.323  167.011   15.622  180.009   25.517   12.819   0.6093   13.148   0.9704 -0.3284988 1.145823 
1 1 1  -14   36    5 o   13.204   0.5553  169.844   13.027  159.697   15.070  199.829   25.907   12.537   0.6010   13.870   0.9339 -1.333138 1.110586 
1 1 1  -14   36    6 o   8.4199   0.7873   80.154   9.9849   83.463   11.247   67.840   21.695   9.0574   0.6209   7.7825   1.4471 1.274876 1.574638 
1 1 1  -14   36    7 o   7.4708   0.8180   57.400   10.543   54.479   12.243   65.783   20.741   7.2629   0.8428   7.6787   1.4022 -0.4158201 1.636014 
1 1 1  -14   36    8 o   8.2874   1.0252   77.194   16.218  100.841   23.317   55.032   22.573   9.7142   1.2002   6.8606   1.6625 2.853590 2.050476 
1 1 1  -14   36    9 o   12.755   0.7683  172.053   19.528  191.961   28.117  153.501   27.142   13.496   1.0417   12.015   1.1295 1.481385 1.536528 
1 1 1  -14   36   10 o   11.763   0.7939  147.434   18.671  146.723   26.100  148.178   26.721   11.741   1.1115   11.784   1.1337 -0.4368496E-01 1.587711 
1 1 1  -14   36   11 f   6.7255   1.0791   53.447   14.989   74.244   20.864   31.262   21.548   8.2651   1.2621   5.1860   1.7507 3.079181 2.158221 
1 1 1  -14   36   12 o   4.2936   1.0711   12.605   14.139   37.636   19.479 -15.2677   20.555   5.6297   1.6339   2.9576   1.3853 2.672179 2.142133 
1 1 1  -14   36   13 f   6.4216   1.1791   51.004   16.690   24.940   24.524   73.489   22.778   4.8422   1.8377   8.0009   1.4779 -3.158646 2.358257 
1 1 1  -14   36   14 o   5.0172   1.1645   23.008   15.575   52.514   23.434  -0.3363   20.844   6.5590   1.7529   3.4753   1.5335 3.083741 2.328960 
1 1 1  -14   36   15 o   3.9634   1.1728   9.2198   15.728   3.7688   22.761   14.201   21.758   3.7585   1.6315   4.1684   1.6852 -0.4099214 2.345610 
1 1 1  -14   36   16 o   5.0787   1.2216   29.718   14.638   25.335   18.936   36.226   23.073   4.7132   1.6396   5.4443   1.8114 -0.7310853 2.443249 
1 1 1  -14   36   17 o   14.431   0.7750  223.157   22.284  205.523   30.009  244.837   33.273   13.808   1.0866   15.053   1.1052 -1.244126 1.549907 
1 1 1  -14   36   18 o   5.4733   1.2816   37.577   15.843   38.013   19.161   36.636   28.167   5.5639   1.6222   5.3826   1.9845 0.1813745 2.563101 
1 1 1  -14   36   19 o   6.2404   1.3043   49.025   16.634   45.148   20.213   57.160   29.279   6.0245   1.6355   6.4564   2.0322 -0.4318852 2.608621 
1 1 1  -14   36   20 o   5.1791   1.2540   34.628   15.779   38.924   19.164   25.584   27.805   5.5830   1.6207   4.7752   1.9140 0.8077521 2.508024 
1 1 1  -14   36   21 o   4.9899   1.2627   31.222   15.360   31.366   18.385   30.889   27.950   5.0074   1.6141   4.9724   1.9421 0.3492594E-01 2.525312 
1 1 1  -14   36   22 o   7.3709   2.0640   78.393   31.635   0.0000   0.0000   78.393   31.635  ?   ?    7.3709   2.0640      ?      ? 
1 1 1  -14   37    1 o   9.0420   0.6789   87.136   11.098   88.749   13.245   83.333   20.332   9.2862   0.7132   8.7979   1.1555 0.4882555 1.357848 
1 1 1  -14   37    2 o   16.920   0.5482  295.380   16.828  294.320   19.986  297.960   31.190   16.988   0.5882   16.853   0.9254 0.1352558 1.096493 
1 1 1  -14   37    3 o   7.0052   0.8541   56.337   9.9732   59.112   11.635   48.652   19.363   7.5611   0.7694   6.4492   1.5252 1.111934 1.708257 
1 1 1  -14   37    4 o   9.2980   0.7160   96.971   11.059  102.434   12.789   80.782   22.018   10.004   0.6392   8.5918   1.2813 1.412387 1.431908 
1 1 1  -14   37    5 o   11.920   0.6087  149.645   12.260  151.095   14.068  145.066   24.998   12.176   0.5777   11.664   1.0716 0.5110960 1.217375 
1 1 1  -14   37    6 o   9.2570   0.6965   85.699   11.804   79.040   13.898  102.944   22.367   8.7316   0.7958   9.7824   1.1432 -1.050714 1.392943 
1 1 1  -14   37    7 o   5.4001   1.2045   34.915   14.550   33.209   21.453   36.368   19.801   5.2840   1.7461   5.5162   1.6595 -0.2322793 2.408927 
1 1 1  -14   37    8 o   9.6349   0.8895  101.545   17.019  116.380   24.399   87.488   23.751   10.373   1.1761   8.8971   1.3347 1.475477 1.778978 
1 1 1  -14   37    9 o   11.533   0.8059  143.586   18.553  136.753   26.555  150.102   25.933   11.233   1.1820   11.833   1.0958 -0.5999432 1.611778 
1 1 1  -14   37   10 o   6.4599   1.1597   50.370   15.070   55.563   21.133   44.995   21.497   6.8442   1.5764   6.0756   1.7015 0.7685919 2.319480 
1 1 1  -14   37   11 o   9.7951   0.8888  105.715   17.357  112.252   24.247   98.846   24.857   10.149   1.1945   9.4409   1.3164 0.7083740 1.777591 
1 1 1  -14   37   12 o   2.6232   0.8723 -16.6868   12.224  -4.7864   16.065 -33.0570   18.841   2.8884   1.3049   2.3581   1.1580 0.5303471 1.744631 
1 1 1  -14   37   13 o   5.6369   1.2562   40.034   15.884   36.361   23.821   42.974   21.313   5.3953   1.8406   5.8784   1.7100 -0.4830985 2.512335 
1 1 1  -14   37   14 f   5.1573   1.2578   32.814   16.152   23.830   23.708   40.598   22.066   4.6499   1.7963   5.6648   1.7612 -1.014865 2.515598 
1 1 1  -14   37   15 o   6.1394   1.2127   46.639   16.542   70.091   24.283   26.333   22.596   7.5355   1.6564   4.7434   1.7717 2.792032 2.425448 
1 1 1  -14   37   16 o   6.2798   1.1542   45.632   16.725   15.331   22.155   85.784   25.503   4.1385   1.6903   8.4211   1.5721 -4.282636 2.308386 
1 1 1  -14   37   17 o   4.2189   1.1984   11.070   14.878  -0.0000   17.883   35.958   26.813   3.1885   1.4130   5.2493   1.9360 -2.060734 2.396803 
1 1 1  -14   37   18 o   3.9941   1.1647   3.1426   14.704 -10.9348   17.504   36.899   27.105   2.7449   1.2833   5.2433   1.9440 -2.498468 2.329410 
1 1 1  -14   37   19 o   5.7221   1.3055   43.017   16.222   38.932   19.685   51.660   28.637   5.4743   1.6564   5.9699   2.0182 -0.4955878 2.610913 
1 1 1  -14   38    1 o   7.4993   0.7541   58.735   10.436   55.683   12.436   66.000   19.188   7.2794   0.8542   7.7192   1.2429 -0.4398117 1.508114 
1 1 1  -14   38    2 o   7.1540   0.8130   53.540   10.408   49.262   12.308   64.279   19.500   6.8287   0.9012   7.4792   1.3535 -0.6505327 1.626050 
1 1 1  -14   38    3 o   5.1514   0.9641   31.621   9.3467   32.885   10.776   27.781   18.781   5.4671   1.0231   4.8357   1.6344 0.6313787 1.928240 
1 1 1  -14   38    4 o   3.2366   0.8670   9.7303   7.7374   13.648   8.6710  -5.5820   17.142   3.5322   1.1050   2.9409   1.3363 0.5913012 1.733998 
1 1 1  -14   38    5 o   5.9173   0.8825   35.850   8.3875   33.399   9.3116   46.391   19.311   5.6452   0.8247   6.1895   1.5604 -0.5442977 1.764957 
1 1 1  -14   38    6 o   4.3821   1.2728   14.159   15.810   30.305   31.632   8.7835   18.253   5.1119   2.0441   3.6522   1.5172 1.459753 2.545649 
1 1 1  -14   38    7 o   13.946   0.7553  210.874   21.015  206.426   30.563  214.864   28.943   13.763   1.1103   14.129   1.0243 -0.3654156 1.510592 
1 1 1  -14   38    8 o   9.9348   0.8952  111.343   17.497   91.736   24.957  130.294   24.537   8.9548   1.3935   10.915   1.1240 -1.959977 1.790348 
1 1 1  -14   38    9 o   5.5013   1.0178   33.866   14.269   0.3464   20.155   67.547   20.204   3.3835   1.4997   7.6191   1.3765 -4.235586 2.035644 
1 1 1  -14   38   10 o   3.1388   0.9512 -11.3027   12.637 -38.5024   17.515   18.226   18.249   2.1191   1.0541   4.1586   1.5836 -2.039505 1.902316 
1 1 1  -14   38   11 o   10.062   0.9005  113.928   17.916   94.329   24.832  135.207   25.874   9.0716   1.3687   11.052   1.1706 -1.980130 1.800967 
1 1 1  -14   38   12 o   5.1737   1.1276   33.423   14.178   48.425   19.080   14.929   21.185   6.2858   1.5318   4.0616   1.6552 2.224200 2.255224 
1 1 1  -14   38   13 o   3.5857   1.0960   5.5153   14.486   9.9648   20.462   1.0445   20.511   3.7723   1.5894   3.3991   1.5094 0.3731430 2.191902 
1 1 1  -14   38   14 o   12.924   0.8375  188.458   21.520  171.514   30.910  204.399   29.980   12.264   1.2602   13.585   1.1035 -1.320659 1.675040 
1 1 1  -14   38   15 f   3.2257   1.0496  -8.9030   15.778 -20.2967   21.501   4.3917   23.226   2.8010   1.3419   3.6504   1.6143 -0.8494210 2.099240 
1 1 1  -14   39    1 o   5.5299   0.9503   35.695   9.5909   34.862   11.239   37.927   18.398   5.5786   1.0457   5.4813   1.5871 0.9736443E-01 1.900622 
1 1 1  -14   39    2 o   5.7085   0.9216   41.126   9.7028   45.313   11.388   30.037   18.534   6.5214   0.8731   4.8956   1.6232 1.625817 1.843152 
1 1 1  -14   39    3 o   4.8373   0.9864   25.508   9.0762   22.221   10.489   35.306   18.108   4.3815   1.1735   5.2930   1.5858 -0.9115376 1.972737 
1 1 1  -14   39    4 o   5.2268   0.9287   24.664   8.6157   16.978   9.7239   52.737   18.584   3.8539   1.1637   6.5996   1.4477 -2.745773 1.857485 
1 1 1  -14   39    5 o   7.1231   1.1908   64.130   16.413   69.508   26.182   60.648   21.067   7.2443   1.8117   7.0018   1.5457 0.2425256 2.381538 
1 1 1  -14   39    6 o   9.4536   1.1494  106.781   19.865  123.090   35.236   99.183   24.052   9.6120   1.9003   9.2951   1.2938 0.3169775 2.298889 
1 1 1  -14   39    7 o   3.2863   1.0930 -16.5984   15.611   10.224   30.458 -26.1549   18.181   4.1743   1.8472   2.3983   1.1691 1.776021 2.186065 
1 1 1  -14   39    8 o   7.0579   1.2801   68.453   17.860   61.159   30.789   72.151   21.925   6.4200   2.0904   7.6958   1.4782 -1.275778 2.560268 
1 1 1  -14   39    9 o   6.8967   1.2936   60.260   17.786   85.468   29.723   46.198   22.199   7.9159   1.9013   5.8775   1.7547 2.038421 2.587222 
1 1 1  -13    0    1 o   31.401   0.7422  990.931   46.475  985.992   66.514  995.642   64.964   31.322   1.0646   31.479   1.0344 -0.000000 0.000000 
1 1 1  -13    0    2 o   8.4465   0.8326   74.952   13.206   84.034   19.660   67.485   17.826   8.9444   1.1515   7.9486   1.2029 -0.000000 0.000000 
1 1 1  -13    0    3 o   33.445   0.7513  1123.40   50.126  1160.12   71.497  1087.91   70.297   33.985   1.0542   32.905   1.0708 -0.000000 0.000000 
1 1 1  -13    0    4 o   2.6660   1.0629   6.9237   9.4109   16.166   13.635  -1.4842   13.005   3.3118   1.6678   2.0201   1.3181 -0.000000 0.000000 
1 1 1  -13    0    5 o   22.397   0.6555  504.804   29.236  503.485   41.913  506.054   40.801   22.367   0.9407   22.428   0.9130 -0.000000 0.000000 
1 1 1  -13    0    6 f   3.8210   1.1883   20.527   9.9206   27.436   14.509   14.461   13.595   4.4906   1.7141   3.1515   1.6462 -0.000000 0.000000 
1 1 1  -13    0    7 o   47.472   0.8865  2261.99   84.031  2284.18  119.617  2240.37  118.072   47.701   1.2558   47.241   1.2517 -0.000000 0.000000 
1 1 1  -13    0    8 o   10.936   0.6766  124.894   14.162  103.410   20.878  143.205   19.274   9.9933   1.0762   11.879   0.8203 -0.000000 0.000000 
1 1 1  -13    0    9 o   10.645   0.6794  117.399   14.007  102.381   20.364  130.886   19.298   9.9506   1.0500   11.339   0.8624 -0.000000 0.000000 
1 1 1  -13    0   10 o   34.218   0.7230  1175.70   49.346  1153.22   70.632  1197.13   68.969   33.894   1.0442   34.541   1.0003 -0.000000 0.000000 
1 1 1  -13    0   11 o   12.751   0.6262  167.682   15.509  143.404   22.893  188.278   21.085   11.850   0.9814   13.652   0.7780 -0.000000 0.000000 
1 1 1  -13    0   12 o   30.978   0.6838  963.797   42.231  946.468   60.726  980.026   58.769   30.704   0.9912   31.251   0.9422 -0.000000 0.000000 
1 1 1  -13    0   13 o   69.243   1.6246  4812.09  224.708   0.0000   0.0000  4812.09  224.708   69.243   1.6246   69.243   1.6246 -0.000000 0.000000 
1 1 1  -13    0   14 o   11.230   0.8937  128.574   19.781   0.0000   0.0000  128.574   19.781   11.230   0.8937   11.230   0.8937 -0.000000 0.000000 
1 1 1  -13    0   15 o   36.184   1.0244  1313.44   74.002   0.0000   0.0000  1313.44   74.002   36.184   1.0244   36.184   1.0244 -0.000000 0.000000 
1 1 1  -13    0   16 o   38.732   1.0596  1504.75   81.942   0.0000   0.0000  1504.75   81.942   38.732   1.0596   38.732   1.0596 -0.000000 0.000000 
1 1 1  -13    0   17 o   80.694   1.8483  6537.54  297.943   0.0000   0.0000  6537.54  297.943   80.694   1.8483   80.694   1.8483 -0.000000 0.000000 
1 1 1  -13    0   18 o   60.473   1.4603  3669.64  176.383  3669.64  176.383   0.0000   0.0000   60.473   1.4603   60.473   1.4603 -0.000000 0.000000 
1 1 1  -13    0   19 o   60.888   1.4686  3720.76  178.605  3720.76  178.605   0.0000   0.0000   60.888   1.4686   60.888   1.4686 -0.000000 0.000000 
1 1 1  -13    0   20 o   61.455   1.4795  3790.36  181.609  3790.36  181.609   0.0000   0.0000   61.455   1.4795   61.455   1.4795 -0.000000 0.000000 
1 1 1  -13    0   21 o   79.716   1.8373  6384.68  292.578  6384.68  292.578   0.0000   0.0000   79.716   1.8373   79.716   1.8373 -0.000000 0.000000 
1 1 1  -13    0   22 o   2.7319   1.1591   7.3696   11.466   10.035   15.619   4.2548   16.886   2.8702   1.6646   2.5937   1.6134 -0.000000 0.000000 
1 1 1  -13    0   23 o   37.984   0.7553  1448.86   57.234  1504.14   80.763  1393.09   81.121   38.717   1.0447   37.251   1.0910 -0.000000 0.000000 
1 1 1  -13    0   24 o   12.027   0.7277  151.471   16.673  179.976   22.907  119.354   24.316   13.325   0.8680   10.730   1.1682 -0.000000 0.000000 
1 1 1  -13    0   25 o   30.297   0.6831  921.436   41.252  862.819   57.669  982.859   59.032   29.305   0.9865   31.289   0.9453 -0.000000 0.000000 
1 1 1  -13    0   26 o   17.800   0.6442  319.095   22.744  291.420   31.433  349.508   32.951   16.981   0.9319   18.618   0.8895 -0.000000 0.000000 
1 1 1  -13    0   27 f   25.797   0.6575  668.666   33.808  648.160   46.994  690.664   48.675   25.386   0.9284   26.208   0.9313 -0.000000 0.000000 
1 1 1  -13    0   28 o   44.320   0.8387  1976.47   74.166  2033.93  103.974  1916.96  105.822   44.983   1.1574   43.656   1.2141 -0.000000 0.000000 
1 1 1  -13    0   29 f   22.491   0.6416  508.493   28.721  489.365   39.491  529.971   41.846   22.042   0.8992   22.939   0.9154 -0.000000 0.000000 
1 1 1  -13    0   30 o   21.388   0.6423  461.426   27.289  465.533   37.351  456.724   39.966   21.498   0.8720   21.279   0.9433 -0.000000 0.000000 
1 1 1  -13    0   31 o   12.338   0.7200  154.610   17.394  136.041   23.526  177.004   25.835   11.504   1.0421   13.172   0.9937 -0.000000 0.000000 
1 1 1  -13    0   32 o   10.171   0.8536  110.047   16.213  119.483   21.520   97.659   24.657   10.769   1.0202   9.5735   1.3689 -0.000000 0.000000 
1 1 1  -13    0   33 o   30.774   0.7058  954.898   43.264  972.323   59.832  935.805   62.632   31.077   0.9648   30.471   1.0304 -0.000000 0.000000 
1 1 1  -13    0   34 o   5.1146   1.2741   36.945   13.029   46.623   16.894   22.743   20.466   6.3141   1.5444   3.9152   2.0267 -0.000000 0.000000 
1 1 1  -13    0   35 o   2.4717   1.1106  -2.7052   12.285 -12.9705   16.137   11.448   18.948   1.8495   1.2794   3.0939   1.8159 -0.000000 0.000000 
1 1 1  -13    0   36 o   3.2415   1.2280   12.250   12.921   24.997   16.918  -5.5926   20.017   4.1140   1.8841   2.3690   1.5756 -0.000000 0.000000 
1 1 1  -13    0   37 o   3.4257   1.2085   12.383   13.280   30.975   17.540 -12.5886   20.328   4.6796   1.9069   2.1718   1.4851 -0.000000 0.000000 
1 1 1  -13    0   38 o   66.879   1.1553  4551.98  154.227  4668.69  216.367  4431.42  219.897   67.777   1.5982   65.981   1.6688 -0.000000 0.000000 
1 1 1  -13    0   39 o   36.609   0.7755  1353.13   56.615  1339.78   78.200  1367.83   82.071   36.426   1.0755   36.792   1.1177 -0.000000 0.000000 
1 1 1  -13    0   40 o   17.326   1.0559  305.716   36.277   0.0000   0.0000  305.716   36.277   17.326   1.0559   17.326   1.0559 -0.000000 0.000000 
1 1 1  -13    0   41 o   46.500   1.2850  2194.45  119.298   0.0000   0.0000  2194.45  119.298   46.500   1.2850   46.500   1.2850 -0.000000 0.000000 
1 1 1  -13    0   42 o   9.1111   1.5968   91.724   26.425   0.0000   0.0000   91.724   26.425   9.1111   1.5968   9.1111   1.5968 -0.000000 0.000000 
1 1 1  -13    0   43 o   7.1775   1.7295   60.743   21.527   60.743   21.527   0.0000   0.0000   7.1775   1.7295   7.1775   1.7295 -0.000000 0.000000 
1 1 1  -13    0   44 o   11.196   1.1382  130.980   24.881  130.980   24.881   0.0000   0.0000   11.196   1.1382   11.196   1.1382 -0.000000 0.000000 
1 1 1  -13    0   45 o   6.1670   1.4659   51.257   16.115   53.402   20.807   48.042   25.476   6.5642   1.8318   5.7698   2.2891 -0.000000 0.000000 
1 1 1  -13    0   46 o   9.6621   1.0400  102.088   18.150  101.360   23.271  103.220   29.001   9.7283   1.2532   9.5958   1.6601 -0.000000 0.000000 
1 1 1  -13    0   47 o   24.527   0.7157  614.164   34.831  603.456   47.025  627.179   51.843   24.311   0.9707   24.742   1.0520 -0.000000 0.000000 
1 1 1  -13    0   48 o   8.2428   1.3207   89.701   17.549  109.722   22.417   58.011   28.203   10.165   1.1395   6.3210   2.3831 -0.000000 0.000000 
1 1 1  -13    0   49 o   6.2465   1.3305   56.814   15.909   73.111   20.673   33.145   24.914   8.0384   1.4175   4.4547   2.2520 -0.000000 0.000000 
1 1 1  -13    0   50 o   10.551   0.9067  117.868   18.045   97.988   23.429  146.857   28.292   9.4270   1.3161   11.676   1.2475 -0.000000 0.000000 
1 1 1  -13    0   51 o   3.6962   1.3470   22.417   14.473   32.063   18.435   6.9180   23.369   4.5005   1.9674   2.8919   1.8403 -0.000000 0.000000 
1 1 1  -13    0   52 o   3.4311   1.3634   19.519   13.826   19.017   17.266   20.416   23.083   3.3644   1.8254   3.4978   2.0258 -0.000000 0.000000 
1 1 1  -13    1    1 o   11.728   0.4998  137.741   11.722  140.566   16.594  134.927   16.562   11.848   0.7003   11.608   0.7134 0.2404127 0.9996777 
1 1 1  -13    1    2 o   31.472   0.5213  992.068   32.810  1003.05   46.351  981.039   46.449   31.647   0.7323   31.298   0.7421 0.3497906 1.042558 
1 1 1  -13    1    3 o   39.430   0.5729  1557.57   45.176  1530.72   63.780  1584.60   63.998   39.088   0.8158   39.771   0.8046 -0.6830559 1.145834 
1 1 1  -13    1    4 o   40.901   0.5794  1675.94   47.398  1682.15   67.008  1669.73   67.055   40.977   0.8176   40.825   0.8212 0.1518402 1.158858 
1 1 1  -13    1    5 o   20.910   0.4553  437.786   19.036  449.636   26.921  425.937   26.921   21.194   0.6351   20.627   0.6526 0.5666771 0.9106044 
1 1 1  -13    1    6 o   31.066   0.5022  966.250   31.202  957.646   44.103  974.871   44.150   30.927   0.7130   31.204   0.7074 -0.2771893 1.004418 
1 1 1  -13    1    7 o   42.702   0.5855  1826.43   49.993  1862.62   70.649  1790.13   70.752   43.126   0.8191   42.277   0.8368 0.8488808 1.170942 
1 1 1  -13    1    8 o   30.650   0.4917  940.399   30.139  926.295   42.625  954.502   42.622   30.420   0.7006   30.880   0.6901 -0.4601555 0.9834259 
1 1 1  -13    1    9 o   92.784   1.0563  8645.17  196.009  8693.18  277.180  8597.15  277.217   93.043   1.4895   92.525   1.4981 0.5175247 2.112550 
1 1 1  -13    1   10 o   79.492   0.9186  6338.16  146.036  6250.18  206.468  6426.24  206.585   78.938   1.3078   80.045   1.2904 -1.107300 1.837257 
1 1 1  -13    1   11 o   15.349   0.4196  235.881   12.873  243.210   18.102  228.382   18.311   15.591   0.5806   15.108   0.6060 0.4831343 0.8392215 
1 1 1  -13    1   12 o   11.559   0.5411  138.204   11.715  120.276   19.768  147.909   14.545   10.960   0.9018   12.158   0.5981 -1.198459 1.082154 
1 1 1  -13    1   13 o   23.244   0.6020  541.183   27.963  566.400   39.534  515.935   39.557   23.787   0.8310   22.701   0.8713 1.085560 1.204023 
1 1 1  -13    1   14 o   43.310   0.8036  1879.33   69.601  1851.26   98.373  1907.47   98.489   42.985   1.1443   43.634   1.1286 -0.6489029 1.607180 
1 1 1  -13    1   15 o   15.498   0.5904  240.368   18.285  227.326   25.631  253.885   26.093   15.069   0.8504   15.926   0.8192 -0.8566122 1.180805 
1 1 1  -13    1   16 f   47.614   0.8543  2271.76   81.349  2280.71  114.977  2262.79  115.114   47.708   1.2050   47.520   1.2112 0.1882820 1.708536 
1 1 1  -13    1   17 o   44.181   1.1491  1955.65  101.540  1955.65  101.540   0.0000   0.0000   44.181   1.1491  ?   ?       ?      ? 
1 1 1  -13    1   18 o   14.844   0.8696  220.617   25.817  220.617   25.817   0.0000   0.0000   14.844   0.8696  ?   ?       ?      ? 
1 1 1  -13    1   19 f   91.607   1.4718  8455.40  269.635  8555.25  381.299  8355.53  381.344   92.152   2.0689   91.062   2.0939 1.090164 2.943558 
1 1 1  -13    1   20 o   28.534   0.6588  815.446   37.596  809.798   53.202  821.081   53.136   28.436   0.9355   28.633   0.9279 -0.1977615 1.317603 
1 1 1  -13    1   21 o   45.236   0.8345  2051.77   75.491  2084.24  106.784  2019.33  106.737   45.595   1.1710   44.877   1.1892 0.7174683 1.668977 
1 1 1  -13    1   22 o   76.884   1.0776  5895.35  156.742  6080.52  271.582  5802.87  191.935   77.722   1.7471   76.046   1.2620 1.676010 2.155241 
1 1 1  -13    1   23 f   35.571   0.5136  1266.81   36.538  1270.17   51.638  1263.43   51.708   35.618   0.7249   35.523   0.7278 0.9482956E-01 1.027210 
1 1 1  -13    1   24 o   53.753   0.6673  2895.99   71.736  2872.98  101.450  2919.00  101.451   53.539   0.9474   53.967   0.9399 -0.4280853 1.334589 
1 1 1  -13    1   25 o   34.861   0.5122  1217.06   35.714  1214.52   50.487  1219.61   50.528   34.825   0.7249   34.898   0.7239 -0.7307434E-01 1.024470 
1 1 1  -13    1   26 o   74.771   0.8709  5622.32  130.239  5667.50  184.173  5577.14  184.200   75.073   1.2266   74.468   1.2368 0.6043243 1.741898 
1 1 1  -13    1   27 o   24.860   0.4582  619.153   22.771  642.841   32.297  595.739   32.110   25.333   0.6374   24.386   0.6584 0.9470978 0.9163966 
1 1 1  -13    1   28 o   26.107   0.4648  682.978   24.268  677.831   34.321  688.124   34.319   26.008   0.6598   26.205   0.6548 -0.1971340 0.9295900 
1 1 1  -13    1   29 o   25.455   0.4610  649.626   23.463  665.544   33.188  633.721   33.175   25.768   0.6440   25.143   0.6597 0.6250420 0.9219344 
1 1 1  -13    1   30 o   5.1643   0.8781   28.023   8.9566   27.267   12.882   28.731   12.462   5.0964   1.2687   5.2322   1.2143 -0.1358328 1.756189 
1 1 1  -13    1   31 o   36.068   0.5279  1306.03   38.060  1257.23   53.758  1355.07   53.892   35.390   0.7595   36.746   0.7333 -1.356018 1.055735 
1 1 1  -13    1   32 o   18.355   0.4546  337.886   16.684  328.208   23.467  347.779   23.725   18.089   0.6487   18.622   0.6370 -0.5325317 0.9091624 
1 1 1  -13    1   33 o   14.416   0.4777  208.689   13.767  201.651   19.478  215.714   19.460   14.172   0.6872   14.660   0.6637 -0.4877872 0.9553850 
1 1 1  -13    1   34 o   8.0836   0.6397   65.878   10.311   71.864   14.605   59.929   14.559   8.4526   0.8639   7.7146   0.9436 0.7380610 1.279357 
1 1 1  -13    1   35 o   5.6201   0.8692   33.265   9.5066   29.838   13.316   36.828   13.577   5.3152   1.2700   5.9251   1.1871 -0.6098566 1.738379 
1 1 1  -13    1   36 o   11.913   0.5291  143.167   12.548  127.219   17.733  159.162   17.759   11.242   0.7887   12.583   0.7057 -1.340595 1.058294 
1 1 1  -13    1   37 o   21.646   0.4688  470.800   20.296  463.888   28.580  477.831   28.827   21.486   0.6651   21.807   0.6610 -0.3211651 0.9376611 
1 1 1  -13    1   38 f   6.2315   0.8610   40.817   10.344   42.606   14.612   39.019   14.647   6.3772   1.1894   6.0858   1.2453 0.2913651 1.722029 
1 1 1  -13    1   39 f   43.930   0.7644  1978.98   62.461  1898.62  109.676  2017.56   75.988   43.143   1.2711   44.718   0.8496 -1.574318 1.528894 
1 1 1  -13    1   40 o   25.030   0.7198  635.206   36.032  639.830   50.868  630.550   51.046   25.124   1.0124   24.937   1.0235 0.1865883 1.439587 
1 1 1  -13    1   41 o   26.355   0.7349  706.145   38.731  699.979   55.016  712.204   54.536   26.237   1.0484   26.473   1.0301 -0.2357483 1.469780 
1 1 1  -13    1   42 o   20.821   0.6893  436.930   28.702  436.930   28.702   0.0000   0.0000   20.821   0.6893  ?   ?       ?      ? 
1 1 1  -13    1   43 f   12.495   0.7368  159.417   18.392  151.482   26.046  167.309   25.976   12.178   1.0694   12.812   1.0138 -0.6340523 1.473568 
1 1 1  -13    1   44 o   12.989   0.7299  173.077   18.939  164.804   26.936  181.165   26.633   12.673   1.0628   13.306   1.0008 -0.6334181 1.459821 
1 1 1  -13    1   45 o   13.865   0.6386  198.172   16.895  189.864   28.163  202.843   21.116   13.590   1.0362   14.140   0.7467 -0.5498257 1.277187 
1 1 1  -13    1   46 o   6.0107   0.9212   39.043   11.034   49.529   15.683   28.767   15.526   6.9001   1.1365   5.1213   1.4502 1.778834 1.842412 
1 1 1  -13    1   47 o   13.159   0.5494  176.824   14.458  179.519   20.446  174.129   20.448   13.262   0.7708   13.057   0.7830 0.2048397 1.098794 
1 1 1  -13    1   48 f   7.3635   0.7820   56.892   11.506   60.366   16.493   53.599   16.059   7.5883   1.0867   7.1386   1.1248 0.4496498 1.564002 
1 1 1  -13    1   49 o   16.564   0.5102  281.819   16.893  293.101   24.029  270.793   23.756   16.899   0.7110   16.230   0.7318 0.6682377 1.020321 
1 1 1  -13    1   50 o   13.793   0.5401  196.903   14.891  190.311   21.079  203.471   21.040   13.554   0.7776   14.032   0.7497 -0.4778900 1.080126 
1 1 1  -13    1   51 o   3.7565   0.9830   14.269   9.8089   15.477   13.675   12.988   14.078   3.8392   1.3876   3.6737   1.3928 0.1654885 1.966054 
1 1 1  -13    1   52 o   3.8047   0.9447   13.491   9.9437   26.616   14.168   0.7484   13.960   4.7095   1.4008   2.9000   1.2680 1.809516 1.889435 
1 1 1  -13    2    1 o   19.679   0.4728  387.742   18.608  391.963   26.284  383.500   26.349   19.787   0.6642   19.572   0.6731 0.2150936 0.9456471 
1 1 1  -13    2    2 o   68.720   0.8322  4739.91  114.369  4661.84  161.513  4818.43  161.972   68.151   1.1850   69.289   1.1688 -1.138618 1.664415 
1 1 1  -13    2    3 o   44.958   0.6160  2025.23   55.384  1998.38   78.148  2052.33   78.503   44.658   0.8750   45.258   0.8673 -0.5996323 1.231957 
1 1 1  -13    2    4 o   68.863   0.8290  4760.38  114.119  4925.44  161.335  4595.10  161.443   70.063   1.1514   67.664   1.1930 2.398651 1.657958 
1 1 1  -13    2    5 o   13.107   0.4596  171.970   12.047  173.387   17.031  170.552   17.042   13.161   0.6470   13.053   0.6528 0.1081600 0.9191412 
1 1 1  -13    2    6 o   29.720   0.4936  884.339   29.336  896.607   41.467  872.048   41.507   29.927   0.6928   29.514   0.7032 0.4131966 0.9871368 
1 1 1  -13    2    7 o   50.444   0.6521  2549.29   65.783  2516.02   92.924  2582.72   93.140   50.114   0.9271   50.775   0.9172 -0.6609154 1.304144 
1 1 1  -13    2    8 o   45.240   0.6028  2049.89   54.529  2091.92   77.057  2007.72   77.174   45.706   0.8430   44.775   0.8618 0.9306564 1.205526 
1 1 1  -13    2    9 o   35.432   0.5217  1256.74   36.971  1240.04   52.252  1273.49   52.318   35.196   0.7423   35.668   0.7334 -0.4719925 1.043488 
1 1 1  -13    2   10 o   46.183   0.6048  2135.84   55.853  2173.94   78.909  2097.58   79.068   46.596   0.8467   45.769   0.8638 0.8268089 1.209570 
1 1 1  -13    2   11 o   26.800   0.5564  721.802   28.196  710.244   48.355  727.757   34.707   26.632   0.9078   26.967   0.6435 -0.3357620 1.112770 
1 1 1  -13    2   12 o   98.011   1.3637  9708.60  251.580  9528.36  434.875  9799.27  308.432   97.224   2.2365   98.798   1.5609 -1.574417 2.727313 
1 1 1  -13    2   13 o  118.819   1.6067 14174.42  360.696 14386.08  623.991 14068.20  442.027  119.335   2.6144  118.302   1.8682 1.033356 3.213339 
1 1 1  -13    2   14 o   50.818   0.8986  2589.56   91.268  2477.89  128.968  2701.61  129.177   49.717   1.2970   51.918   1.2440 -2.201000 1.797198 
1 1 1  -13    2   15 o   70.346   1.1615  4969.75  163.341  5144.83  230.990  4794.64  231.008   71.591   1.6133   69.102   1.6715 2.489090 2.323043 
1 1 1  -13    2   16 o   24.768   0.6184  614.153   30.603  578.893   42.987  650.386   43.577   24.047   0.8938   25.490   0.8548 -1.442898 1.236769 
1 1 1  -13    2   17 o   81.376   1.3163  6638.76  214.227  6638.76  214.227   0.0000   0.0000   81.376   1.3163  ?   ?       ?      ? 
1 1 1  -13    2   18 o   19.430   0.5940  377.729   23.083  377.729   23.083   0.0000   0.0000   19.430   0.5940  ?   ?       ?      ? 
1 1 1  -13    2   19 o   61.413   1.0460  3789.19  128.305  3560.91  181.373  4017.86  181.530   59.553   1.5228   63.273   1.4345 -3.720104 2.092052 
1 1 1  -13    2   20 o   40.916   0.7845  1677.71   64.191  1643.59   90.619  1712.07   90.943   40.498   1.1188   41.334   1.1001 -0.8365250 1.569060 
1 1 1  -13    2   21 o   49.260   0.7695  2439.86   71.339  2409.07  123.607  2455.24   87.356   49.007   1.2611   49.513   0.8821 -0.5059586 1.539022 
1 1 1  -13    2   22 o   19.743   0.5345  391.397   19.896  386.866   34.357  393.684   24.405   19.653   0.8741   19.833   0.6152 -0.1806965 1.068916 
1 1 1  -13    2   23 o   60.646   0.7302  3687.10   88.571  3696.10  125.200  3678.08  125.316   60.720   1.0310   60.572   1.0344 0.1486664 1.460457 
1 1 1  -13    2   24 f   70.699   0.8285  5016.10  117.140  4947.07  165.597  5085.23  165.725   70.210   1.1793   71.187   1.1640 -0.9769135 1.656999 
1 1 1  -13    2   25 o   31.462   0.4890  991.205   30.766  982.874   43.517  999.530   43.503   31.329   0.6945   31.594   0.6885 -0.2647209 0.9779282 
1 1 1  -13    2   26 o   54.584   0.6771  2989.90   73.917  3025.32  104.532  2954.48  104.538   54.909   0.9519   54.260   0.9633 0.6489029 1.354256 
1 1 1  -13    2   27 o   28.204   0.4734  797.235   26.695  820.119   37.667  774.141   37.839   28.612   0.6582   27.797   0.6806 0.8153286 0.9468757 
1 1 1  -13    2   28 o   45.479   0.5985  2075.71   54.431  2039.16   76.907  2112.39   77.046   45.077   0.8531   45.882   0.8396 -0.8048363 1.196948 
1 1 1  -13    2   29 o   6.3624   0.7844   44.544   9.3839   15.417   13.058   75.650   13.494   4.0423   1.3628   8.6826   0.7771 -4.640368 1.568816 
1 1 1  -13    2   30 o   40.431   0.5599  1641.36   45.269  1615.19   63.960  1667.62   64.079   40.107   0.7974   40.755   0.7861 -0.6481476 1.119742 
1 1 1  -13    2   31 f   17.353   0.4546  302.045   15.771  308.293   22.202  295.680   22.407   17.535   0.6331   17.171   0.6525 0.3638706 0.9091064 
1 1 1  -13    2   32 o   39.097   0.5525  1535.45   43.200  1544.93   61.045  1525.95   61.144   39.218   0.7783   38.975   0.7844 0.2430382 1.104980 
1 1 1  -13    2   33 o   3.7202   0.9374   11.833   8.9367   7.7216   12.894   15.634   12.398   3.4233   1.3241   4.0171   1.3274 -0.5938168 1.874856 
1 1 1  -13    2   34 o   20.431   0.4617  418.833   18.865  417.389   26.789  420.253   26.570   20.395   0.6567   20.466   0.6491 -0.7063675E-01 0.9234135 
1 1 1  -13    2   35 o   13.501   0.4955  183.191   13.380  182.905   18.910  183.477   18.935   13.491   0.7008   13.512   0.7007 -0.2109623E-01 0.9910156 
1 1 1  -13    2   36 f   12.603   0.5096  159.744   12.843  162.952   18.129  156.514   18.196   12.731   0.7120   12.475   0.7293 0.2556629 1.019206 
1 1 1  -13    2   37 o   28.783   0.4943  833.104   28.448  856.332   40.242  809.899   40.223   29.186   0.6894   28.380   0.7086 0.8065147 0.9886512 
1 1 1  -13    2   38 o   10.351   0.5741  107.936   11.866  116.270   16.956   99.938   16.610   10.744   0.7891   9.9570   0.8341 0.7873354 1.148191 
1 1 1  -13    2   39 o   12.069   0.7573  158.811   15.875  124.327   29.396  173.011   18.863   11.028   1.3328   13.111   0.7194 -2.082869 1.514516 
1 1 1  -13    2   40 o   21.785   0.7272  481.374   31.677  489.867   44.697  472.803   44.900   21.981   1.0167   21.588   1.0399 0.3930454 1.454351 
1 1 1  -13    2   41 o   5.8738   1.3064   36.205   17.112   37.809   24.683   34.722   23.743   5.9821   1.8631   5.7655   1.8317 0.2165637 2.612764 
1 1 1  -13    2   42 o   9.4363   0.9100   90.279   17.174   90.279   17.174   0.0000   0.0000   9.4363   0.9100  ?   ?       ?      ? 
1 1 1  -13    2   43 o   17.628   0.6633  315.943   23.359  296.078   32.772  336.458   33.303   17.058   0.9606   18.199   0.9150 -1.140593 1.326649 
1 1 1  -13    2   44 f   5.4974   0.9515   28.984   13.510   61.574   18.785  -5.9311   19.444   7.7142   1.2176   3.2806   1.4624 4.433566 1.902945 
1 1 1  -13    2   45 o   14.604   0.6187  215.373   17.410  225.784   29.059  209.544   21.744   14.840   0.9791   14.368   0.7567 0.4722586 1.237410 
1 1 1  -13    2   46 o   5.4669   0.9185   32.188   10.898   50.421   15.420   13.994   15.403   6.9682   1.1065   3.9657   1.4664 3.002479 1.837045 
1 1 1  -13    2   47 o   21.434   0.4980  467.447   21.348  459.710   30.145  475.231   30.236   21.254   0.7092   21.615   0.6994 -0.3609467 0.9960514 
1 1 1  -13    2   48 o   22.104   0.5007  498.802   22.125  518.149   31.348  479.598   31.232   22.539   0.6954   21.669   0.7207 0.8703403 1.001484 
1 1 1  -13    2   49 o   14.049   0.5376  203.501   15.100  196.836   21.375  210.141   21.334   13.812   0.7738   14.287   0.7466 -0.4743252 1.075246 
1 1 1  -13    2   50 o   4.7335   0.9790   25.274   10.396   14.869   14.682   35.737   14.723   3.8779   1.4321   5.5892   1.3353 -1.711328 1.958095 
1 1 1  -13    2   51 o   17.378   0.6082  317.843   20.303  318.888   33.675  317.247   25.449   17.275   0.9747   17.480   0.7279 -0.2052765 1.216499 
1 1 1  -13    2   52 o   8.5364   1.0904   91.244   14.895   80.985   30.668   94.412   17.040   7.6767   1.9834   9.3962   0.9068 -1.719491 2.180803 
1 1 1  -13    3    1 o   10.141   0.5239  103.003   10.623  105.262   15.007  100.733   15.040   10.253   0.7318   10.030   0.7497 0.2233105 1.047706 
1 1 1  -13    3    2 o   20.992   0.4700  441.299   19.714  418.096   27.788  464.811   27.972   20.436   0.6799   21.548   0.6490 -1.112541 0.9399438 
1 1 1  -13    3    3 o   52.322   0.6786  2743.68   71.009  2715.05  100.145  2772.62  100.701   52.047   0.9621   52.597   0.9573 -0.5495872 1.357183 
1 1 1  -13    3    4 o   31.809   0.5152  1013.12   32.777  999.521   46.287  1026.81   46.421   31.595   0.7325   32.024   0.7248 -0.4287891 1.030475 
1 1 1  -13    3    5 o   18.271   0.4495  334.154   16.427  334.456   23.209  333.851   23.255   18.280   0.6348   18.263   0.6367 0.1659966E-01 0.8990760 
1 1 1  -13    3    6 o   69.545   0.8310  4851.50  115.558  4728.17  163.322  4975.12  163.525   68.657   1.1894   70.433   1.1609 -1.775208 1.662009 
1 1 1  -13    3    7 o   53.629   0.6799  2881.38   72.928  2875.17  103.005  2887.62  103.266   53.571   0.9614   53.687   0.9617 -0.1157990 1.359862 
1 1 1  -13    3    8 o   10.235   0.4734  104.788   9.6863  100.563   13.530  109.231   13.874   10.024   0.6749   10.447   0.6640 -0.4232368 0.9467668 
1 1 1  -13    3    9 o  102.548   1.1541 10566.54  236.692 10456.40  334.642 10676.81  334.825  102.011   1.6402  103.086   1.6240 -1.074409 2.308196 
1 1 1  -13    3   10 o   42.100   0.5712  1774.70   48.080  1716.69   67.907  1833.02   68.083   41.409   0.8200   42.790   0.7955 -1.381523 1.142461 
1 1 1  -13    3   11 o   33.348   0.6100  1118.20   38.465  1098.92   65.940  1128.15   47.357   33.123   0.9954   33.574   0.7053 -0.4513779 1.219925 
1 1 1  -13    3   12 o   20.548   0.5311  433.979   20.432  388.832   34.815  457.699   25.235   19.707   0.8833   21.388   0.5899 -1.681221 1.062204 
1 1 1  -13    3   13 o   53.740   0.8173  2910.41   82.812  2842.86  142.574  2944.80  101.733   53.248   1.3388   54.231   0.9380 -0.9825859 1.634640 
1 1 1  -13    3   14 o   57.095   0.8465  3257.37   91.497  3295.50  157.611  3237.99  112.371   57.327   1.3747   56.862   0.9881 0.4642639 1.692948 
1 1 1  -13    3   15 o   31.143   0.6699  971.677   41.703  996.954   58.601  945.741   59.360   31.555   0.9286   30.732   0.9658 0.8227234 1.339750 
1 1 1  -13    3   16 f   96.698   1.5372  9381.39  297.291  9381.39  297.291   0.0000   0.0000   96.698   1.5372  ?   ?       ?      ? 
1 1 1  -13    3   17 o   18.343   0.5887  336.651   21.596  336.651   21.596   0.0000   0.0000   18.343   0.5887  ?   ?       ?      ? 
1 1 1  -13    3   18 o   60.521   1.0263  3669.23  124.224  3669.23  124.224   0.0000   0.0000   60.521   1.0263  ?   ?       ?      ? 
1 1 1  -13    3   19 o   24.798   0.8935  615.803   44.314  615.803   44.314   0.0000   0.0000   24.798   0.8935  ?   ?       ?      ? 
1 1 1  -13    3   20 o   66.188   1.1096  4399.88  146.874  4465.18  207.619  4334.46  207.804   66.682   1.5568   65.694   1.5816 0.9877167 2.219234 
1 1 1  -13    3   21 o   70.901   1.0104  5026.19  135.322  5112.61  234.423  4983.01  165.721   71.310   1.6437   70.493   1.1754 0.8167877 2.020746 
1 1 1  -13    3   22 o   20.557   0.5423  427.630   21.003  409.457   36.027  436.986   25.850   20.218   0.8910   20.896   0.6186 -0.6779499 1.084637 
1 1 1  -13    3   23 o   62.654   0.9237  3955.83  108.948  3899.04  188.530  3984.31  133.495   62.272   1.5138   63.037   1.0589 -0.7650070 1.847343 
1 1 1  -13    3   24 o   35.039   0.5112  1229.46   35.821  1207.24   50.591  1251.80   50.726   34.722   0.7285   35.357   0.7173 -0.6357727 1.022405 
1 1 1  -13    3   25 o   50.232   0.6378  2531.27   63.986  2368.84   90.276  2695.26   90.706   48.608   0.9286   51.856   0.8746 -3.248543 1.275632 
1 1 1  -13    3   26 o   44.369   0.5873  1973.84   52.118  1957.13   73.659  1990.60   73.754   44.180   0.8336   44.557   0.8276 -0.3769379 1.174696 
1 1 1  -13    3   27 o   18.008   0.4428  324.943   15.940  315.093   22.591  334.709   22.493   17.736   0.6369   18.280   0.6152 -0.5447826 0.8855125 
1 1 1  -13    3   28 o   33.979   0.5090  1157.59   34.588  1168.76   48.894  1146.40   48.936   34.143   0.7160   33.814   0.7236 0.3290901 1.017984 
1 1 1  -13    3   29 o   20.882   0.4500  437.092   18.794  435.395   26.560  438.794   26.598   20.841   0.6372   20.923   0.6356 -0.8131409E-01 0.9000192 
1 1 1  -13    3   30 o   12.744   0.4852  162.929   12.364  161.226   17.596  164.590   17.376   12.677   0.6940   12.810   0.6782 -0.1324692 0.9703861 
1 1 1  -13    3   31 o   65.496   0.7861  4324.76  102.967  4250.22  145.561  4399.41  145.675   64.926   1.1210   66.065   1.1025 -1.138542 1.572292 
1 1 1  -13    3   32 o   36.169   0.5313  1313.76   38.435  1316.20   54.342  1311.32   54.369   36.203   0.7505   36.135   0.7523 0.6752396E-01 1.062663 
1 1 1  -13    3   33 o   31.489   0.5010  995.916   31.543  1021.62   44.611  970.217   44.607   31.898   0.6993   31.081   0.7176 0.8161640 1.001963 
1 1 1  -13    3   34 o   24.964   0.4711  625.694   23.506  598.335   33.222  653.123   33.264   24.415   0.6804   25.512   0.6519 -1.097244 0.9422778 
1 1 1  -13    3   35 f   24.241   0.4706  590.249   22.813  586.289   32.285  594.198   32.239   24.159   0.6682   24.322   0.6627 -0.1632824 0.9411082 
1 1 1  -13    3   36 o   17.771   0.4719  317.390   16.767  311.296   23.829  323.365   23.596   17.601   0.6769   17.941   0.6576 -0.3404026 0.9437581 
1 1 1  -13    3   37 o   27.808   0.4914  777.454   27.330  778.778   38.726  776.140   38.575   27.832   0.6957   27.785   0.6942 0.4685211E-01 0.9828030 
1 1 1  -13    3   38 o   36.528   0.5444  1343.50   39.767  1368.26   56.312  1318.87   56.168   36.865   0.7637   36.190   0.7760 0.6753082 1.088806 
1 1 1  -13    3   39 o   15.824   0.6232  251.826   18.293  255.709   32.772  250.068   22.048   15.883   1.0316   15.764   0.6993 0.1189318 1.246310 
1 1 1  -13    3   40 o   18.964   0.6087  362.027   21.424  366.554   38.325  359.970   25.837   19.015   1.0077   18.913   0.6830 0.1021633 1.217411 
1 1 1  -13    3   41 o   18.405   1.0317  344.359   37.977  344.359   37.977   0.0000   0.0000   18.405   1.0317  ?   ?       ?      ? 
1 1 1  -13    3   42 o   5.0026   1.4149   26.589   14.790   26.589   14.790   0.0000   0.0000   5.0026   1.4149  ?   ?       ?      ? 
1 1 1  -13    3   43 o   31.194   0.7396  983.379   46.143  983.379   46.143   0.0000   0.0000   31.194   0.7396  ?   ?       ?      ? 
1 1 1  -13    3   44 o   3.4367   1.0063   3.7827   11.112   7.9240   17.653   1.0648   14.301   3.7719   1.5204   3.1015   1.3188 0.6704214 2.012686 
1 1 1  -13    3   45 f   30.827   0.6323  970.032   37.138  972.351   62.872  968.789   46.025   30.757   1.0221   30.898   0.7448 -0.1407356 1.264671 
1 1 1  -13    3   46 o   11.310   0.6918  131.595   15.031  132.493   24.995  131.086   18.812   11.294   1.1066   11.326   0.8305 -0.3258514E-01 1.383553 
1 1 1  -13    3   47 o   10.602   0.6106  115.619   12.915  107.899   18.409  123.101   18.124   10.241   0.8988   10.962   0.8266 -0.7213545 1.221104 
1 1 1  -13    3   48 o   11.614   0.6515  134.795   14.820  164.971   24.138  116.539   18.775   12.604   0.9575   10.623   0.8837 1.981323 1.303010 
1 1 1  -13    3   49 o   10.809   0.6913  123.814   14.432  118.911   23.357  126.842   18.355   10.561   1.1059   11.058   0.8299 -0.4975328 1.382653 
1 1 1  -13    3   50 o   14.735   0.6173  224.678   17.552  236.492   29.174  217.976   21.974   14.955   0.9754   14.515   0.7569 0.4397449 1.234665 
1 1 1  -13    3   51 o   4.8121   1.0465   28.543   11.539   17.511   19.099   34.884   14.480   4.1611   1.6109   5.4630   1.3363 -1.301954 2.093012 
1 1 1  -13    3   52 o   5.1626   1.1683   34.047   12.917   30.172   26.420   35.264   14.807   4.9032   1.8956   5.4221   1.3661 -0.5189204 2.336581 
1 1 1  -13    4    1 o   28.744   0.5089  827.143   29.252  812.660   41.238  841.812   41.501   28.491   0.7237   28.998   0.7156 -0.5068836 1.017748 
1 1 1  -13    4    2 o   67.629   0.8200  4587.36  110.913  4580.70  156.584  4594.07  157.126   67.580   1.1585   67.678   1.1608 -0.9809113E-01 1.640021 
1 1 1  -13    4    3 o   24.781   0.4793  614.602   23.745  592.510   33.358  637.296   33.808   24.329   0.6856   25.232   0.6699 -0.9033241 0.9585587 
1 1 1  -13    4    4 o   39.339   0.5688  1550.01   44.740  1580.40   63.129  1519.34   63.418   39.727   0.7945   38.951   0.8141 0.7763405 1.137535 
1 1 1  -13    4    5 o   69.791   0.8348  4884.89  116.527  4868.88  164.745  4900.92  164.842   69.676   1.1822   69.906   1.1790 -0.2294006 1.669660 
1 1 1  -13    4    6 o   45.777   0.6137  2098.75   56.178  2059.70   79.362  2137.98   79.532   45.350   0.8750   46.204   0.8607 -0.8548927 1.227340 
1 1 1  -13    4    7 o   35.570   0.5303  1266.60   37.723  1251.80   53.289  1281.46   53.407   35.362   0.7535   35.779   0.7464 -0.4167595 1.060554 
1 1 1  -13    4    8 o   54.067   0.6805  2928.11   73.589  2910.81  103.903  2945.53  104.237   53.907   0.9637   54.228   0.9611 -0.3207207 1.361069 
1 1 1  -13    4    9 o   17.322   0.4326  300.304   14.977  286.495   21.090  314.354   21.272   16.920   0.6232   17.724   0.6001 -0.8040371 0.8651411 
1 1 1  -13    4   10 o   78.245   1.1070  6132.12  163.658  6195.49  282.931  6100.26  200.628   78.496   1.8022   77.995   1.2862 0.5008926 2.214075 
1 1 1  -13    4   11 o   71.759   1.0353  5187.97  140.002  5104.05  241.665  5230.36  171.761   71.279   1.6952   72.240   1.1888 -0.9607468 2.070520 
1 1 1  -13    4   12 o   42.938   0.7081  1870.84   57.203  1773.20   98.103  1921.15   70.412   42.067   1.1660   43.810   0.8036 -1.743111 1.416142 
1 1 1  -13    4   13 f   14.118   0.5227  202.820   13.997  188.589   23.492  210.653   17.429   13.725   0.8558   14.510   0.6006 -0.7846289 1.045489 
1 1 1  -13    4   14 o   39.091   0.6494  1519.73   48.269  1562.79   82.738  1497.51   59.430   39.500   1.0473   38.681   0.7682 0.8193779 1.298850 
1 1 1  -13    4   15 o   57.349   0.9823  3298.08  112.658  3238.10  159.225  3358.21  159.420   56.825   1.4010   57.872   1.3773 -1.046982 1.964657 
1 1 1  -13    4   16 o   11.786   0.6307  138.984   14.866  138.984   14.866   0.0000   0.0000   11.786   0.6307  ?   ?       ?      ? 
1 1 1  -13    4   17 o   6.2299   0.8991   38.861   11.203   38.861   11.203   0.0000   0.0000   6.2299   0.8991  ?   ?       ?      ? 
1 1 1  -13    4   18 o   51.782   0.9121  2685.23   94.456  2685.23   94.456   0.0000   0.0000   51.782   0.9121  ?   ?       ?      ? 
1 1 1  -13    4   19 o   26.536   0.6374  704.650   33.826  704.650   33.826   0.0000   0.0000   26.536   0.6374  ?   ?       ?      ? 
1 1 1  -13    4   20 o   52.197   0.7921  2714.63   78.182  2779.63  135.399  2682.11   95.758   52.645   1.2860   51.750   0.9252 0.8950920 1.584208 
1 1 1  -13    4   21 o   36.479   0.6519  1356.97   44.455  1264.37   76.830  1403.58   54.506   35.515   1.0817   37.444   0.7278 -1.929081 1.303754 
1 1 1  -13    4   22 o   30.789   0.5935  955.640   34.396  930.926   59.377  968.120   42.197   30.479   0.9741   31.099   0.6784 -0.6196709 1.187033 
1 1 1  -13    4   23 o   13.911   0.5637  190.257   14.879  204.899   25.880  183.028   18.185   14.300   0.9049   13.521   0.6725 0.7786217 1.127398 
1 1 1  -13    4   24 f   35.226   0.5121  1242.52   36.079  1230.28   50.885  1254.91   51.163   35.051   0.7259   35.401   0.7226 -0.3493767 1.024243 
1 1 1  -13    4   25 o   27.437   0.4643  753.628   25.468  724.170   35.706  784.135   36.337   26.891   0.6639   27.983   0.6493 -1.092081 0.9286002 
1 1 1  -13    4   26 o   43.178   0.5775  1869.22   49.866  1842.34   70.398  1896.30   70.646   42.866   0.8211   43.490   0.8122 -0.6244583 1.154974 
1 1 1  -13    4   27 o   20.672   0.4459  428.012   18.430  416.384   25.898  439.944   26.234   20.387   0.6351   20.957   0.6259 -0.5693836 0.8917248 
1 1 1  -13    4   28 o   20.754   0.4467  431.600   18.541  426.522   26.086  436.784   26.358   20.631   0.6322   20.878   0.6312 -0.2467957 0.8933926 
1 1 1  -13    4   29 f   27.555   0.4725  761.379   26.034  743.941   36.770  778.907   36.866   27.238   0.6750   27.872   0.6613 -0.6342888 0.9449566 
1 1 1  -13    4   30 o   11.607   0.5079  135.047   11.784  140.847   16.986  129.665   16.362   11.847   0.7169   11.367   0.7197 0.4801855 1.015804 
1 1 1  -13    4   31 o   26.127   0.4699  684.727   24.551  700.527   34.710  668.907   34.731   26.430   0.6567   25.825   0.6724 0.6051540 0.9398754 
1 1 1  -13    4   32 o   25.225   0.4666  638.514   23.539  641.948   33.190  635.039   33.390   25.294   0.6561   25.157   0.6636 0.1374760 0.9332031 
1 1 1  -13    4   33 o   18.478   0.4604  342.756   16.994  364.766   24.144  321.144   23.924   19.068   0.6331   17.888   0.6687 1.179800 0.9208813 
1 1 1  -13    4   34 o   25.104   0.4689  632.596   23.544  635.896   33.348  629.316   33.245   25.170   0.6625   25.039   0.6639 0.1307507 0.9378616 
1 1 1  -13    4   35 o   18.808   0.4665  355.369   17.544  349.508   24.909  361.138   24.713   18.653   0.6677   18.963   0.6516 -0.3098297 0.9329723 
1 1 1  -13    4   36 o   13.594   0.4974  185.865   13.512  194.326   19.125  177.431   19.093   13.905   0.6877   13.283   0.7187 0.6212721 0.9947307 
1 1 1  -13    4   37 o   19.718   0.4723  390.797   18.614  372.573   26.213  409.332   26.437   19.252   0.6808   20.184   0.6549 -0.9313030 0.9446474 
1 1 1  -13    4   38 o   14.860   0.6320  223.391   17.468  221.418   30.957  224.313   21.158   14.786   1.0468   14.933   0.7084 -0.1474981 1.263997 
1 1 1  -13    4   39 o   7.1341   0.9954   50.713   12.718   59.452   24.105   47.343   14.971   7.4407   1.6618   6.8275   1.0964 0.6131244 1.990896 
1 1 1  -13    4   40 o   9.8429   0.8453  105.153   14.476   85.197   26.991  113.211   17.151   9.0934   1.4841   10.592   0.8096 -1.498939 1.690552 
1 1 1  -13    4   41 o   6.5118   1.2528   44.811   15.723   44.811   15.723   0.0000   0.0000   6.5118   1.2528  ?   ?       ?      ? 
1 1 1  -13    4   42 o   17.008   0.9344  293.641   31.784  293.641   31.784   0.0000   0.0000   17.008   0.9344  ?   ?       ?      ? 
1 1 1  -13    4   43 o   16.152   0.7276  263.641   23.504  263.641   23.504   0.0000   0.0000   16.152   0.7276  ?   ?       ?      ? 
1 1 1  -13    4   44 o   4.6964   1.0883   21.933   11.599   27.554   18.588   18.349   14.842   5.1007   1.6208   4.2920   1.4529 0.8086634 2.176668 
1 1 1  -13    4   45 o   14.161   0.6218  201.440   16.990  217.403   28.446  192.587   21.184   14.556   0.9771   13.767   0.7694 0.7892742 1.243662 
1 1 1  -13    4   46 o   5.2587   1.0852   31.274   12.316   22.470   19.921   36.721   15.670   4.7375   1.6790   5.7798   1.3755 -1.042281 2.170491 
1 1 1  -13    4   47 o   16.003   0.6003  259.813   18.514  273.942   30.911  251.910   23.120   16.287   0.9489   15.718   0.7354 0.5690851 1.200560 
1 1 1  -13    4   48 o   16.645   0.5878  280.405   18.992  305.412   31.364  265.926   23.866   17.172   0.9132   16.119   0.7403 1.052782 1.175609 
1 1 1  -13    4   49 o   9.9352   0.6289  103.043   12.494  100.806   17.663  105.284   17.674   9.8226   0.8991   10.048   0.8795 -0.2250919 1.257736 
1 1 1  -13    4   50 o   3.7348   0.9908   13.113   10.053   15.836   14.476   10.576   13.971   3.9336   1.4268   3.5360   1.3753 0.3976347 1.981693 
1 1 1  -13    4   51 o   9.2063   0.6715   90.534   12.344   96.123   17.457   84.946   17.456   9.5098   0.9178   8.9028   0.9803 0.6069536 1.342951 
1 1 1  -13    4   52 o   4.8909   0.9446   23.831   11.210   53.448   17.531   3.3458   14.580   6.7121   1.3526   3.0696   1.3190 3.642562 1.889297 
1 1 1  -13    5    1 o   51.337   0.6758  2640.61   69.365  2562.70   97.944  2719.02   98.252   50.576   0.9683   52.099   0.9429 -1.522243 1.351559 
1 1 1  -13    5    2 o   40.816   0.5849  1668.33   47.742  1683.19   67.290  1653.27   67.748   40.999   0.8206   40.632   0.8337 0.3669167 1.169803 
1 1 1  -13    5    3 o   53.189   0.6848  2834.40   72.836  2755.64  102.691  2914.13  103.323   52.444   0.9790   53.934   0.9579 -1.489296 1.369688 
1 1 1  -13    5    4 o   62.687   0.7705  3938.72   96.605  3919.42  136.383  3958.16  136.859   62.533   1.0905   62.842   1.0889 -0.3085022 1.541071 
1 1 1  -13    5    5 o   46.938   0.6271  2206.40   58.868  2205.02   83.144  2207.80   83.361   46.923   0.8860   46.952   0.8877 -0.2943420E-01 1.254184 
1 1 1  -13    5    6 o   81.540   0.9475  6670.66  154.507  6608.07  218.364  6733.40  218.648   81.156   1.3453   81.924   1.3345 -0.7681808 1.894918 
1 1 1  -13    5    7 o   17.788   0.4411  316.590   15.690  309.066   22.072  324.276   22.309   17.574   0.6280   18.002   0.6196 -0.4274158 0.8822075 
1 1 1  -13    5    8 o   50.416   0.6482  2545.43   65.353  2524.18   92.219  2566.88   92.629   50.204   0.9184   50.627   0.9148 -0.4231491 1.296302 
1 1 1  -13    5    9 o   61.450   0.9176  3804.32  106.221  3734.27  183.395  3839.68  130.303   60.992   1.5034   61.907   1.0524 -0.9150772 1.835175 
1 1 1  -13    5   10 f  111.231   1.5416 12545.46  322.346 12235.20  557.625 12701.17  395.038  110.043   2.5337  112.419   1.7570 -2.376152 3.083259 
1 1 1  -13    5   11 o   15.836   0.5030  247.923   15.342  262.036   25.711  240.119   19.119   16.180   0.7945   15.491   0.6171 0.6884928 1.006026 
1 1 1  -13    5   12 f   40.386   0.6730  1631.99   51.517  1637.09   88.366  1629.36   63.408   40.426   1.0929   40.347   0.7858 0.7840729E-01 1.346098 
1 1 1  -13    5   13 o   32.310   0.5995  1052.88   36.650  1020.65   62.523  1069.75   45.238   31.925   0.9792   32.695   0.6918 -0.7703800 1.198938 
1 1 1  -13    5   14 o   11.020   0.5345  117.830   11.425  136.463   19.116  107.476   14.250   11.676   0.8186   10.364   0.6875 1.312569 1.069012 
1 1 1  -13    5   15 o   67.140   0.9667  4494.35  122.323  4445.10  149.355  4594.69  213.186   66.613   1.1211   67.667   1.5753 -1.053795 1.933455 
1 1 1  -13    5   16 o   46.768   0.8467  2189.63   79.196  2189.63   79.196   0.0000   0.0000   46.768   0.8467  ?   ?       ?      ? 
1 1 1  -13    5   17 o   24.021   0.6155  577.390   29.570  577.390   29.570   0.0000   0.0000   24.021   0.6155  ?   ?       ?      ? 
1 1 1  -13    5   18 o  105.622   1.6646 11209.99  351.634 11209.99  351.634   0.0000   0.0000  105.622   1.6646  ?   ?       ?      ? 
1 1 1  -13    5   19 o   9.0667   0.7274   82.279   13.190   82.279   13.190   0.0000   0.0000   9.0667   0.7274  ?   ?       ?      ? 
1 1 1  -13    5   20 o   80.219   1.3063  6476.92  209.586  6456.42  296.542  6497.38  296.258   80.092   1.8513   80.347   1.8436 -0.2557602 2.612678 
1 1 1  -13    5   21 o   68.690   0.9845  4718.20  127.772  4798.67  221.237  4677.92  156.513   69.081   1.6013   68.299   1.1458 0.7828522 1.969000 
1 1 1  -13    5   22 f   26.305   0.5659  699.169   28.003  674.464   48.267  711.704   34.380   25.945   0.9302   26.665   0.6447 -0.7202797 1.131735 
1 1 1  -13    5   23 o   30.945   0.5869  955.325   34.335  971.377   59.388  947.266   42.080   31.131   0.9539   30.759   0.6840 0.3715305 1.173762 
1 1 1  -13    5   24 o   9.2885   0.7035   88.945   12.098   79.840   21.059   93.430   14.780   8.9186   1.1806   9.6583   0.7652 -0.7397108 1.406910 
1 1 1  -13    5   25 o   45.196   0.5935  2048.50   53.606  1943.92   75.560  2154.49   76.063   44.032   0.8580   46.360   0.8203 -2.328781 1.187079 
1 1 1  -13    5   26 o   29.997   0.4813  901.414   28.873  879.123   40.612  924.194   41.055   29.622   0.6855   30.373   0.6759 -0.7506371 0.9626595 
1 1 1  -13    5   27 o   35.138   0.5165  1237.73   36.297  1235.63   51.320  1239.84   51.343   35.108   0.7309   35.168   0.7300 -0.5979919E-01 1.032980 
1 1 1  -13    5   28 o   43.768   0.5848  1923.14   51.171  1860.94   72.269  1985.67   72.466   43.056   0.8393   44.480   0.8146 -1.424416 1.169574 
1 1 1  -13    5   29 o   36.413   0.5282  1330.58   38.465  1354.16   54.412  1307.03   54.384   36.737   0.7406   36.090   0.7535 0.6470146 1.056468 
1 1 1  -13    5   30 o   57.615   0.7107  3342.71   81.869  3241.04  115.694  3444.70  115.868   56.732   1.0197   58.499   0.9904 -1.766785 1.421439 
1 1 1  -13    5   31 o   23.079   0.4592  534.166   21.196  536.800   30.032  531.552   29.920   23.136   0.6490   23.022   0.6498 0.1134548 0.9184203 
1 1 1  -13    5   32 o   7.7485   0.6501   60.699   10.032   55.558   14.398   65.550   13.986   7.4253   0.9695   8.0717   0.8664 -0.6463509 1.300235 
1 1 1  -13    5   33 o   2.6737   0.8272  -2.9823   8.4953  -6.5748   12.307   0.2873   11.741   2.5292   1.1424   2.8183   1.1966 -0.2890666 1.654374 
1 1 1  -13    5   34 o   33.845   0.5185  1151.19   35.097  1135.49   49.571  1166.97   49.699   33.613   0.7374   34.077   0.7292 -0.4645805 1.037053 
1 1 1  -13    5   35 o   34.532   0.5261  1199.27   36.334  1184.72   51.430  1213.76   51.338   34.321   0.7492   34.742   0.7388 -0.4208260 1.052249 
1 1 1  -13    5   36 o   16.706   0.4760  280.619   15.894  291.326   22.421  269.803   22.535   17.028   0.6584   16.383   0.6877 0.6446056 0.9520618 
1 1 1  -13    5   37 o   14.129   0.4967  200.789   14.033  195.568   19.855  206.001   19.837   13.945   0.7119   14.314   0.6929 -0.3692465 0.9934604 
1 1 1  -13    5   38 o   4.9825   1.0935   26.297   11.746   17.249   22.059   29.878   13.877   4.6558   1.7483   5.3092   1.3139 -0.6534457 2.186993 
1 1 1  -13    5   39 o   13.985   0.7088  213.632   17.351  164.186   31.566  235.038   20.770   12.685   1.2443   15.285   0.6794 -2.599751 1.417680 
1 1 1  -13    5   40 o   7.5837   0.9303   51.319   12.877   87.910   24.317   37.061   15.180   9.2635   1.3125   5.9039   1.3188 3.359569 1.860626 
1 1 1  -13    5   41 o   18.065   0.6594  330.751   23.819  334.746   34.123  326.955   33.264   18.170   0.9390   17.961   0.9260 0.2092934 1.318803 
1 1 1  -13    5   42 o   17.630   0.9282  315.545   32.729  315.545   32.729   0.0000   0.0000   17.630   0.9282  ?   ?       ?      ? 
1 1 1  -13    5   43 o   12.851   1.0053  168.618   25.837  168.618   25.837   0.0000   0.0000   12.851   1.0053  ?   ?       ?      ? 
1 1 1  -13    5   44 o   12.369   0.8015  155.429   19.581  143.479   25.411  172.895   30.722   11.811   1.0757   12.926   1.1884 -1.115006 1.602934 
1 1 1  -13    5   45 o   7.5214   0.9071   58.237   12.880   66.971   21.661   53.460   16.020   7.8562   1.4314   7.1866   1.1146 0.6695685 1.814135 
1 1 1  -13    5   46 o   5.4712   1.0609   31.536   11.792   42.167   19.128   25.019   14.977   6.1429   1.5554   4.7995   1.4431 1.343372 2.121759 
1 1 1  -13    5   47 o   8.4618   0.7055   74.212   11.936   75.657   17.160   72.858   16.613   8.5394   1.0048   8.3842   0.9908 0.1552134 1.411070 
1 1 1  -13    5   48 o   14.313   0.5295  210.754   15.084  189.327   21.483  231.588   21.184   13.572   0.7914   15.054   0.7036 -1.481262 1.058985 
1 1 1  -13    5   49 o   12.211   0.5654  154.583   13.796  147.893   19.541  161.231   19.480   11.937   0.8185   12.485   0.7802 -0.5475311 1.130760 
1 1 1  -13    5   50 o   13.758   0.5381  196.027   14.800  201.775   21.308  190.671   20.571   13.951   0.7637   13.565   0.7582 0.3858976 1.076126 
1 1 1  -13    5   51 o   14.156   0.5804  210.155   16.288  214.332   24.795  206.984   21.602   14.236   0.8709   14.076   0.7674 0.1601648 1.160728 
1 1 1  -13    5   52 o   6.8760   0.9262   53.435   12.347   68.660   19.457   43.170   15.976   7.7542   1.2546   5.9977   1.3628 1.756534 1.852388 
1 1 1  -13    6    1 o   70.837   0.8533  5031.04  120.882  5013.00  170.718  5049.19  171.191   70.709   1.2072   70.964   1.2062 -0.2549667 1.706502 
1 1 1  -13    6    2 o   46.471   0.6314  2162.63   58.681  2142.38   82.691  2183.17   83.287   46.252   0.8939   46.691   0.8919 -0.4384193 1.262766 
1 1 1  -13    6    3 o  105.041   1.1882 11089.99  249.622 11033.86  352.701 11146.32  353.338  104.773   1.6832  105.308   1.6776 -0.5343781 2.376451 
1 1 1  -13    6    4 o   53.544   0.6872  2871.91   73.583  2889.15  103.830  2854.52  104.295   53.706   0.9667   53.382   0.9769 0.3238335 1.374301 
1 1 1  -13    6    5 o   47.179   0.6302  2229.83   59.431  2304.27   83.906  2154.89   84.192   47.970   0.8746   46.387   0.9075 1.583328 1.260320 
1 1 1  -13    6    6 o   43.461   0.5950  1891.74   51.683  1807.77   72.931  1976.45   73.251   42.490   0.8582   44.431   0.8243 -1.940453 1.189966 
1 1 1  -13    6    7 o   52.157   0.6658  2724.48   69.447  2717.38   98.053  2731.62   98.374   52.089   0.9412   52.225   0.9418 -0.1362534 1.331514 
1 1 1  -13    6    8 o   17.563   0.4366  308.569   15.328  294.943   21.484  322.694   21.874   17.168   0.6257   17.958   0.6090 -0.7898140 0.8731635 
1 1 1  -13    6    9 o   25.604   0.5589  654.352   27.136  662.101   46.592  650.375   33.383   25.714   0.9059   25.494   0.6547 0.2207603 1.117769 
1 1 1  -13    6   10 o   51.687   0.8065  2697.18   78.477  2615.60  135.250  2738.58   96.357   51.075   1.3240   52.298   0.9212 -1.222588 1.612978 
1 1 1  -13    6   11 o   34.894   0.6158  1209.69   40.883  1248.73   70.032  1189.51   50.354   35.312   0.9916   34.476   0.7303 0.8360863 1.231513 
1 1 1  -13    6   12 o   45.323   0.7270  2063.05   62.304  2039.80  106.984  2074.98   76.641   45.117   1.1856   45.528   0.8417 -0.4108124 1.454004 
1 1 1  -13    6   13 o   53.858   0.8220  2926.54   83.482  2845.29  143.497  2968.12  102.640   53.271   1.3469   54.445   0.9426 -1.174404 1.643939 
1 1 1  -13    6   14 o   6.7200   0.7056   43.428   8.9679   63.016   14.546   31.416   11.390   7.9336   0.9167   5.5064   1.0729 2.427264 1.411158 
1 1 1  -13    6   15 o   16.859   0.5143  278.111   16.256  267.021   19.619  302.400   29.035   16.337   0.6005   17.381   0.8353 -1.044390 1.028694 
1 1 1  -13    6   16 o   10.528   0.6644  110.920   13.989  110.920   13.989   0.0000   0.0000   10.528   0.6644  ?   ?       ?      ? 
1 1 1  -13    6   17 o  103.050   1.6305 10667.94  336.056 10667.94  336.056   0.0000   0.0000  103.050   1.6305  ?   ?       ?      ? 
1 1 1  -13    6   18 o   18.685   0.5994  349.355   22.399  349.355   22.399   0.0000   0.0000   18.685   0.5994  ?   ?       ?      ? 
1 1 1  -13    6   19 o   83.757   1.1689  7038.40  184.689  7016.93  226.175  7081.38  319.951   83.632   1.3522   83.882   1.9071 -0.2499924 2.337865 
1 1 1  -13    6   20 o   57.499   0.8536  3305.56   92.593  3284.59  113.298  3347.73  160.677   57.254   0.9894   57.745   1.3913 -0.4909744 1.707225 
1 1 1  -13    6   21 o   30.825   0.5885  949.162   34.291  959.063   59.237  944.172   42.054   30.938   0.9574   30.712   0.6847 0.2260799 1.176980 
1 1 1  -13    6   22 o   50.890   0.7869  2603.04   75.474  2581.13  130.527  2614.04   92.507   50.704   1.2872   51.077   0.9056 -0.3736191 1.573785 
1 1 1  -13    6   23 o   75.249   1.0718  5697.37  152.088  5691.17  263.124  5700.48  186.376   75.144   1.7508   75.353   1.2367 -0.2093353 2.143517 
1 1 1  -13    6   24 o   21.302   0.5602  472.220   22.104  405.469   37.944  506.510   27.196   20.110   0.9434   22.494   0.6045 -2.383926 1.120497 
1 1 1  -13    6   25 o   39.705   0.5480  1580.51   43.483  1503.52   61.270  1658.64   61.720   38.729   0.7910   40.681   0.7586 -1.952724 1.095967 
1 1 1  -13    6   26 o   56.416   0.6962  3197.31   78.475  3029.17  110.757  3366.81  111.205   54.921   1.0083   57.912   0.9601 -2.991459 1.392319 
1 1 1  -13    6   27 o   39.130   0.5461  1535.62   42.741  1522.96   60.313  1548.39   60.577   38.968   0.7739   39.292   0.7708 -0.3243980 1.092288 
1 1 1  -13    6   28 f   10.518   0.5218  110.830   10.948  122.436   15.793  100.092   15.191   11.049   0.7147   9.9881   0.7605 1.060836 1.043595 
1 1 1  -13    6   29 o   16.175   0.4551  262.574   14.705  277.206   20.772  247.875   20.819   16.629   0.6246   15.722   0.6621 0.9067612 0.9102110 
1 1 1  -13    6   30 o   7.3566   0.6657   54.481   9.7346   62.594   13.979   46.843   13.564   7.8912   0.8858   6.8219   0.9941 1.069261 1.331484 
1 1 1  -13    6   31 o   24.963   0.4635  625.077   23.139  624.426   32.871  625.717   32.578   24.950   0.6587   24.976   0.6522 -0.2653313E-01 0.9269688 
1 1 1  -13    6   32 o   28.570   0.4831  819.465   27.603  807.402   38.984  831.594   39.091   28.359   0.6873   28.782   0.6791 -0.4230824 0.9662297 
1 1 1  -13    6   33 o   10.133   0.5465  103.176   11.073  100.894   15.691  105.440   15.628   10.021   0.7829   10.245   0.7627 -0.2244835 1.093003 
1 1 1  -13    6   34 o   10.329   0.5481  107.310   11.321  109.142   16.064  105.502   15.956   10.417   0.7711   10.241   0.7790 0.1757708 1.096125 
1 1 1  -13    6   35 o   30.806   0.5031  954.110   30.991  933.353   43.811  974.901   43.846   30.469   0.7189   31.143   0.7039 -0.6742172 1.006188 
1 1 1  -13    6   36 o   22.242   0.4716  498.078   20.898  445.435   29.433  551.600   29.677   21.049   0.6992   23.435   0.6332 -2.385719 0.9432675 
1 1 1  -13    6   37 o   6.0821   1.0211   39.642   11.612   37.255   20.772   40.728   14.005   5.9273   1.6770   6.2369   1.1656 -0.3095560 2.042274 
1 1 1  -13    6   38 o   27.881   0.6972  781.928   38.876   0.0000   0.0000  781.928   38.876  ?   ?    27.881   0.6972      ?      ? 
1 1 1  -13    6   39 f   20.529   0.6750  423.994   27.713   0.0000   0.0000  423.994   27.713  ?   ?    20.529   0.6750      ?      ? 
1 1 1  -13    6   40 o   23.381   0.6638  553.796   31.040  557.887   44.039  549.758   43.756   23.467   0.9383   23.295   0.9392 0.1718559 1.327590 
1 1 1  -13    6   41 o   19.692   0.6547  393.099   25.785  389.491   36.250  396.794   36.685   19.601   0.9247   19.783   0.9272 -0.1821842 1.309468 
1 1 1  -13    6   42 o   13.448   1.0259  184.286   27.592  184.286   27.592   0.0000   0.0000   13.448   1.0259  ?   ?       ?      ? 
1 1 1  -13    6   43 o   7.9638   1.0394   72.382   14.143   78.370   16.686   57.108   26.651   8.7662   0.9517   7.1614   1.8482 1.604780 2.078883 
1 1 1  -13    6   44 o   8.0679   1.0388   74.955   14.310   81.578   16.932   58.395   26.772   8.9315   0.9479   7.2042   1.8488 1.727251 2.077647 
1 1 1  -13    6   45 o   13.485   0.6229  183.679   16.371  196.328   26.649  176.011   20.748   13.823   0.9639   13.146   0.7891 0.6766224 1.245761 
1 1 1  -13    6   46 o   7.1747   0.9656   55.917   13.038   54.040   21.489   57.011   16.401   6.9480   1.5819   7.4015   1.1080 -0.4535084 1.931280 
1 1 1  -13    6   47 o   23.719   0.5964  578.798   27.068  574.797   45.268  581.025   33.770   23.561   0.9606   23.876   0.7072 -0.3150883 1.192877 
1 1 1  -13    6   48 o   4.4367   0.9506   20.263   10.319   34.584   14.448   5.3537   14.741   5.5598   1.3192   3.3135   1.3689 2.246294 1.901107 
1 1 1  -13    6   49 o   13.485   0.5445  187.940   14.669  200.534   20.992  175.921   20.506   13.936   0.7531   13.034   0.7866 0.9018784 1.089038 
1 1 1  -13    6   50 o   3.0035   0.9032   2.7784   9.4891   2.6591   13.434   2.8971   13.405   2.9983   1.2766   3.0086   1.2780 -0.1036119E-01 1.806414 
1 1 1  -13    6   51 o   8.0407   0.8732   76.475   12.726   58.191   20.233   88.442   16.368   6.9567   1.4985   9.1246   0.8969 -2.167956 1.746423 
1 1 1  -13    6   52 o   5.8121   1.0303   43.055   12.035   34.305   19.122   48.794   15.486   5.1530   1.6446   6.4712   1.2417 -1.318167 2.060690 
1 1 1  -13    7    1 o   78.385   0.9274  6162.55  145.383  6164.71  205.336  6160.38  205.871   78.400   1.3095   78.371   1.3134 0.2822876E-01 1.854730 
1 1 1  -13    7    2 o   12.181   0.4905  148.433   11.945  146.379   16.617  150.630   17.182   12.094   0.6870   12.268   0.7003 -0.1741638 0.9810077 
1 1 1  -13    7    3 o   97.595   1.1147  9565.76  217.573  9451.30  307.364  9680.72  308.027   97.007   1.5842   98.182   1.5687 -1.174454 2.229453 
1 1 1  -13    7    4 o   26.893   0.4881  723.873   26.249  728.812   36.971  718.853   37.274   26.986   0.6850   26.800   0.6954 0.1853428 0.9761367 
1 1 1  -13    7    5 o   41.162   0.5819  1696.34   47.907  1704.14   67.535  1688.44   67.967   41.258   0.8185   41.067   0.8275 0.1910934 1.163898 
1 1 1  -13    7    6 o   39.643   0.5646  1573.46   44.756  1600.46   63.170  1546.24   63.420   39.985   0.7899   39.301   0.8069 0.6841087 1.129149 
1 1 1  -13    7    7 o   44.474   0.6007  1980.39   53.423  2000.59   75.386  1960.01   75.718   44.702   0.8432   44.246   0.8557 0.4564476 1.201302 
1 1 1  -13    7    8 o   69.984   1.0107  4900.02  133.662  4953.66  231.050  4873.03  163.866   70.236   1.6448   69.733   1.1750 0.5028381 2.021373 
1 1 1  -13    7    9 f   43.276   0.6983  1843.62   57.595  1979.30   99.172  1774.57   70.749   44.448   1.1156   42.104   0.8402 2.344654 1.396582 
1 1 1  -13    7   10 o   32.914   0.6193  1096.58   38.401  1048.12   65.838  1121.56   47.275   32.350   1.0176   33.477   0.7061 -1.127281 1.238555 
1 1 1  -13    7   11 o   32.763   0.6101  1081.18   37.821  1054.12   64.623  1095.27   46.644   32.443   0.9959   33.083   0.7050 -0.6393204 1.220189 
1 1 1  -13    7   12 o   22.778   0.5251  515.541   22.909  532.110   38.690  506.597   28.427   23.056   0.8391   22.501   0.6317 0.5544949 1.050264 
1 1 1  -13    7   13 o   49.245   0.7697  2445.67   71.546  2378.40  122.746  2480.28   88.050   48.715   1.2598   49.775   0.8845 -1.060474 1.539326 
1 1 1  -13    7   14 o   37.204   0.6525  1387.65   45.286  1390.98   54.942  1380.59   79.981   37.281   0.7368   37.126   1.0772 0.1558113 1.305083 
1 1 1  -13    7   15 o   83.747   1.1782  7046.76  185.503  7052.10  226.628  7035.91  322.916   83.857   1.3513   83.637   1.9305 0.2203064 2.356408 
1 1 1  -13    7   16 o   62.863   0.9169  3942.41  108.478  3902.59  132.306  4024.07  189.480   62.411   1.0600   63.315   1.4963 -0.9041138 1.833703 
1 1 1  -13    7   17 o   61.725   1.0409  3817.16  128.501  3817.16  128.501   0.0000   0.0000   61.725   1.0409  ?   ?       ?      ? 
1 1 1  -13    7   18 o   88.052   1.4117  7779.81  248.604  7779.81  248.604   0.0000   0.0000   88.052   1.4117  ?   ?       ?      ? 
1 1 1  -13    7   19 f   28.552   0.5756  818.120   30.747  821.507   37.415  811.074   53.962   28.650   0.6530   28.455   0.9482 0.1955051 1.151283 
1 1 1  -13    7   20 o   56.439   0.8494  3204.78   90.141  3223.43  110.280  3167.25  156.467   56.717   0.9722   56.161   1.3930 0.5567055 1.698738 
1 1 1  -13    7   21 o   58.442   1.0054  3431.32  117.506  3382.89  166.128  3479.82  166.230   58.027   1.4315   58.856   1.4122 -0.8291206 2.010799 
1 1 1  -13    7   22 o   41.359   0.6884  1721.74   53.645  1693.52   92.647  1735.97   65.797   41.086   1.1275   41.632   0.7902 -0.5457497 1.376820 
1 1 1  -13    7   23 o   53.180   0.8239  2872.20   82.190  2738.94  141.988  2939.36  100.794   52.207   1.3599   54.153   0.9306 -1.946846 1.647817 
1 1 1  -13    7   24 o   15.532   0.5592  248.632   16.246  221.518   27.685  262.871   20.064   14.861   0.9315   16.203   0.6192 -1.341378 1.118471 
1 1 1  -13    7   25 o   61.178   0.9043  3762.73  104.491  3780.51  180.482  3753.77  128.153   61.222   1.4740   61.135   1.0481 0.8732224E-01 1.808653 
1 1 1  -13    7   26 o   30.463   0.4838  929.812   29.452  882.083   41.334  979.033   41.975   29.668   0.6966   31.258   0.6714 -1.590303 0.9675257 
1 1 1  -13    7   27 o   27.422   0.4670  753.434   25.595  717.805   35.852  790.466   36.551   26.760   0.6699   28.084   0.6508 -1.323641 0.9339232 
1 1 1  -13    7   28 o   29.931   0.4845  898.672   28.977  854.265   40.870  943.562   41.091   29.185   0.7002   30.676   0.6698 -1.491287 0.9689332 
1 1 1  -13    7   29 o   7.5113   0.6344   56.735   9.5274   55.345   13.488   58.119   13.459   7.4189   0.9090   7.6037   0.8851 -0.1847968 1.268737 
1 1 1  -13    7   30 o   34.331   0.5150  1182.75   35.356  1199.99   50.012  1165.53   49.988   34.581   0.7231   34.080   0.7334 0.5018387 1.029938 
1 1 1  -13    7   31 o   29.822   0.4876  892.603   29.084  892.095   41.107  893.113   41.155   29.814   0.6894   29.831   0.6898 -0.1693535E-01 0.9752456 
1 1 1  -13    7   32 o   20.586   0.4559  425.320   18.766  436.446   26.527  414.175   26.550   20.856   0.6360   20.315   0.6534 0.5409889 0.9118322 
1 1 1  -13    7   33 o   25.940   0.4740  675.771   24.570  706.047   34.704  645.341   34.791   26.525   0.6542   25.355   0.6861 1.170366 0.9479743 
1 1 1  -13    7   34 o   18.562   0.5595  346.736   19.727  346.766   33.640  346.721   24.354   18.545   0.9070   18.580   0.6554 -0.3540421E-01 1.118989 
1 1 1  -13    7   35 o   13.925   0.5885  198.999   15.539  183.335   25.998  207.705   19.382   13.473   0.9648   14.377   0.6740 -0.9037819 1.176914 
1 1 1  -13    7   36 o   29.555   0.6061  889.207   33.885  853.460   57.638  908.087   41.889   29.056   0.9918   30.054   0.6969 -0.9976845 1.212197 
1 1 1  -13    7   37 o   24.608   0.6704  608.723   32.995   0.0000   0.0000  608.723   32.995  ?   ?    24.608   0.6704      ?      ? 
1 1 1  -13    7   38 o   23.066   0.6737  535.056   31.077   0.0000   0.0000  535.056   31.077  ?   ?    23.066   0.6737      ?      ? 
1 1 1  -13    7   39 o   17.253   0.6317  309.815   19.876  278.252   35.498  324.228   23.988   16.554   1.0722   17.953   0.6681 -1.398766 1.263308 
1 1 1  -13    7   40 o   29.140   0.6004  850.159   33.459  830.518   41.409  887.102   56.791   28.704   0.7213   29.576   0.9601 -0.8713856 1.200864 
1 1 1  -13    7   41 o   9.6881   0.7291   96.678   13.689  100.687   17.551   90.451   21.872   9.9704   0.8802   9.4057   1.1627 0.5647478 1.458258 
1 1 1  -13    7   42 o   9.6787   0.8970   95.087   17.364   95.087   17.364   0.0000   0.0000   9.6787   0.8970  ?   ?       ?      ? 
1 1 1  -13    7   43 o   13.472   0.7029  184.214   17.236  182.247   20.468  189.011   31.956   13.410   0.7631   13.533   1.1807 -0.1227074 1.405828 
1 1 1  -13    7   44 o   14.730   0.6782  218.198   18.445  212.075   22.051  232.465   33.657   14.455   0.7628   15.005   1.1215 -0.5503187 1.356335 
1 1 1  -13    7   45 o   4.0510   1.0231   15.112   11.306  -1.1391   19.513   23.326   13.873   3.4520   1.5045   4.6499   1.3868 -1.197907 2.046160 
1 1 1  -13    7   46 o   7.5092   0.9102   62.533   12.614   52.885   20.565   68.353   15.972   6.8839   1.5330   8.1346   0.9817 -1.250702 1.820439 
1 1 1  -13    7   47 o   9.6927   0.7404   96.732   13.836  103.123   23.115   93.163   17.272   9.8888   1.1688   9.4966   0.9094 0.3922291 1.480891 
1 1 1  -13    7   48 o   5.2105   0.9688   31.042   10.351   25.156   15.186   36.149   14.145   4.7312   1.4594   5.6898   1.2747 -0.9586072 1.937694 
1 1 1  -13    7   49 o   12.760   0.5558  168.665   14.182  166.848   19.972  170.513   20.142   12.690   0.7869   12.830   0.7850 -0.1397238 1.111510 
1 1 1  -13    7   50 o   8.4869   0.7605   75.304   12.705   93.789   20.193   63.191   16.346   9.3174   1.0836   7.6564   1.0675 1.660966 1.521085 
1 1 1  -13    7   51 o   3.8228   1.0410   13.232   11.191   21.024   17.577   7.9202   14.512   4.3032   1.5705   3.3423   1.3669 0.9608426 2.082031 
1 1 1  -13    8    1 o   19.528   0.4752  381.602   18.560  386.056   26.293  377.178   26.202   19.641   0.6693   19.414   0.6748 0.2272663 0.9504622 
1 1 1  -13    8    2 o   44.108   0.6117  1947.70   53.955  1919.78   75.979  1976.11   76.633   43.789   0.8676   44.427   0.8625 -0.6381950 1.223324 
1 1 1  -13    8    3 o   46.064   0.6261  2124.53   57.679  2116.42   81.257  2132.77   81.887   45.976   0.8837   46.153   0.8871 -0.1771278 1.252163 
1 1 1  -13    8    4 o   64.888   0.7921  4218.84  102.797  4220.57  145.165  4217.10  145.589   64.901   1.1184   64.874   1.1221 0.2710724E-01 1.584233 
1 1 1  -13    8    5 o   45.074   0.6127  2034.35   55.225  2062.09   77.835  2006.22   78.367   45.384   0.8575   44.764   0.8753 0.6201515 1.225366 
1 1 1  -13    8    6 o   66.766   0.8062  4466.53  107.658  4469.56  151.960  4463.47  152.543   66.789   1.1376   66.743   1.1428 0.4611206E-01 1.612475 
1 1 1  -13    8    7 o   46.500   0.7585  2168.01   66.536  2159.58  114.996  2172.25   81.578   46.418   1.2387   46.581   0.8757 -0.1624489 1.516949 
1 1 1  -13    8    8 o   30.892   0.5904  935.633   34.815  1020.11   59.949  892.641   42.766   31.919   0.9391   29.866   0.7160 2.052732 1.180890 
1 1 1  -13    8    9 o   5.7946   0.8207   39.225   8.9663   18.559   14.573   51.812   11.374   4.3945   1.4385   7.1947   0.7904 -2.800271 1.641392 
1 1 1  -13    8   10 o   84.334   1.1882  7158.54  188.919  7091.26  326.380  7192.43  231.676   83.976   1.9433   84.691   1.3678 -0.7153549 2.376374 
1 1 1  -13    8   11 o   65.545   0.9666  4338.70  119.308  4215.14  205.575  4401.46  146.506   64.806   1.5861   66.285   1.1051 -1.478760 1.933118 
1 1 1  -13    8   12 o   44.704   0.7187  2003.39   60.866  1995.03  104.294  2007.71   74.953   44.623   1.1686   44.786   0.8368 -0.1624146 1.437323 
1 1 1  -13    8   13 f   49.296   0.8898  2434.38   87.702  2388.25  122.174  2483.41  125.973   48.815   1.2514   49.777   1.2654 -0.9617653 1.779644 
1 1 1  -13    8   14 o   37.196   0.6524  1386.29   45.216  1387.82   54.783  1383.02   80.083   37.238   0.7356   37.155   1.0777 0.8240891E-01 1.304790 
1 1 1  -13    8   15 o   49.638   0.8010  2516.78   73.708  2601.72   89.703  2340.23  129.328   50.974   0.8799   48.303   1.3387 2.670822 1.601995 
1 1 1  -13    8   16 o   63.328   0.9307  4021.87  110.626  4020.37  134.896  4024.95  193.319   63.344   1.0648   63.313   1.5267 0.3016663E-01 1.861333 
1 1 1  -13    8   17 o   70.389   1.1604  4966.06  163.361  4966.06  163.361   0.0000   0.0000   70.389   1.1604  ?   ?       ?      ? 
1 1 1  -13    8   18 o   15.290   0.5664  239.378   15.723  247.286   18.830  221.165   28.575   15.720   0.5989   14.859   0.9615 0.8611975 1.132812 
1 1 1  -13    8   19 o   23.884   0.5523  574.905   24.533  581.485   29.755  560.939   43.352   24.104   0.6172   23.663   0.9160 0.4411945 1.104574 
1 1 1  -13    8   20 o   24.734   0.5564  616.169   25.614  622.440   31.074  602.877   45.239   24.938   0.6230   24.530   0.9221 0.4075813 1.112855 
1 1 1  -13    8   21 o   32.865   0.6142  1092.89   37.686  1112.93   45.946  1051.69   65.877   33.341   0.6890   32.389   1.0170 0.9524841 1.228417 
1 1 1  -13    8   22 o   51.136   0.7976  2646.15   76.652  2556.42  132.414  2691.37   94.004   50.449   1.3124   51.824   0.9070 -1.374371 1.595256 
1 1 1  -13    8   23 o   34.039   0.6039  1136.49   39.142  1240.97   67.759  1084.17   47.951   35.178   0.9631   32.900   0.7287 2.277660 1.207726 
1 1 1  -13    8   24 f   12.943   0.6120  180.376   14.378  135.386   24.476  204.081   17.766   11.611   1.0540   14.275   0.6223 -2.664278 1.223993 
1 1 1  -13    8   25 f   35.401   0.6275  1253.06   42.119  1270.97   72.370  1243.88   51.795   35.574   1.0172   35.229   0.7351 0.3448448 1.255009 
1 1 1  -13    8   26 o   21.463   0.4437  461.464   19.045  455.012   26.709  468.138   27.165   21.311   0.6267   21.616   0.6284 -0.3051014 0.8874252 
1 1 1  -13    8   27 o   12.603   0.4741  159.305   11.867  135.275   16.481  185.176   17.101   11.614   0.7095   13.593   0.6290 -1.978467 0.9482103 
1 1 1  -13    8   28 o   39.828   0.5535  1592.35   44.086  1581.24   62.239  1603.54   62.455   39.688   0.7841   39.967   0.7813 -0.2794800 1.106926 
1 1 1  -13    8   29 o   16.955   0.4541  288.454   15.387  279.831   21.920  296.831   21.605   16.704   0.6561   17.206   0.6278 -0.5019875 0.9081073 
1 1 1  -13    8   30 o   21.021   0.5492  447.654   21.895  431.085   37.098  456.510   27.122   20.705   0.8959   21.336   0.6356 -0.6309948 1.098412 
1 1 1  -13    8   31 o   24.986   0.5661  629.673   26.744  621.130   45.884  634.068   32.912   24.835   0.9238   25.136   0.6547 -0.3010273 1.132224 
1 1 1  -13    8   32 o   23.971   0.5596  580.060   25.439  568.946   43.312  585.913   31.433   23.776   0.9108   24.166   0.6504 -0.3900490 1.119195 
1 1 1  -13    8   33 o   4.7549   0.9464   24.915   10.076   8.9920   16.890   33.714   12.555   3.8368   1.5065   5.6730   1.1460 -1.836143 1.892876 
1 1 1  -13    8   34 o   11.308   0.6285  127.234   13.539  134.340   23.243  123.585   16.656   11.531   1.0079   11.085   0.7513 0.4458866 1.257067 
1 1 1  -13    8   35 o   10.015   0.6548  100.533   12.507  103.603   21.292   98.916   15.454   10.118   1.0522   9.9129   0.7795 0.2048197 1.309503 
1 1 1  -13    8   36 o   15.713   0.4787  248.252   15.036  258.257   21.285  238.287   21.242   16.031   0.6639   15.395   0.6899 0.6352711 0.9574509 
1 1 1  -13    8   37 o   18.826   0.6198  369.962   21.193  327.065   37.958  389.393   25.546   17.968   1.0563   19.685   0.6489 -1.716658 1.239660 
1 1 1  -13    8   38 o   25.650   0.6027  656.146   28.919  686.947   51.398  641.879   34.981   26.045   0.9867   25.256   0.6925 0.7882271 1.205498 
1 1 1  -13    8   39 o   9.5019   0.8578   91.258   16.225  102.602   24.357   82.208   21.755   10.028   1.2145   8.9762   1.2118 1.051357 1.715663 
1 1 1  -13    8   40 o   14.161   0.6055  206.208   16.414  215.516   20.710  190.483   26.918   14.623   0.7081   13.699   0.9825 0.9247055 1.211092 
1 1 1  -13    8   41 o   13.773   0.6216  191.614   16.559  189.832   20.872  194.640   27.203   13.710   0.7612   13.837   0.9830 -0.1269178 1.243296 
1 1 1  -13    8   42 o   8.0036   0.7046   65.422   11.258   68.946   15.778   61.766   16.068   8.2293   0.9586   7.7779   1.0329 0.4513984 1.409224 
1 1 1  -13    8   43 o   8.6064   0.8987   65.071   13.858   44.282   16.241  120.748   26.578   6.4182   1.3096   10.795   1.2311 -4.376438 1.797371 
1 1 1  -13    8   44 o   18.082   0.6510  335.975   21.498  338.384   25.709  330.375   39.200   18.274   0.7034   17.889   1.0956 0.3844280 1.301981 
1 1 1  -13    8   45 o   10.472   0.9332  129.765   15.910  147.023   18.998   89.251   29.109   12.007   0.7911   8.9375   1.6904 3.069225 1.866384 
1 1 1  -13    8   46 o   10.554   0.6818  111.374   14.042  132.079   23.135   99.298   17.668   11.283   1.0252   9.8243   0.8992 1.458930 1.363666 
1 1 1  -13    8   47 o   3.9614   1.0281   14.519   11.173   2.8084   18.749   20.967   13.913   3.5202   1.5038   4.4027   1.4025 -0.8824823 2.056295 
1 1 1  -13    8   48 o   9.2157   0.6854   90.165   12.188  119.497   17.576   62.992   16.916   10.740   0.8182   7.6911   1.0997 3.049147 1.370717 
1 1 1  -13    8   49 o   2.4290   0.7928  -9.5082   9.2011 -16.7553   13.211  -2.6807   12.823   2.1832   1.0475   2.6748   1.1903 -0.4916208 1.585632 
1 1 1  -13    8   50 o   16.863   0.5425  296.191   18.206  299.007   27.161  293.894   24.534   16.902   0.8035   16.823   0.7292 0.7887650E-01 1.085006 
1 1 1  -13    8   51 o   10.444   0.6657  116.810   13.739  119.825   21.196  114.625   18.043   10.507   1.0087   10.382   0.8689 0.1244984 1.331358 
1 1 1  -13    9    1 o   10.003   0.5452  100.725   10.841   90.311   15.590  110.477   15.086   9.4985   0.8206   10.507   0.7179 -1.008294 1.090351 
1 1 1  -13    9    2 o   48.482   0.6489  2353.31   62.918  2323.20   88.655  2383.87   89.307   48.169   0.9202   48.795   0.9151 -0.6253052 1.297808 
1 1 1  -13    9    3 o   52.192   0.6765  2727.71   70.611  2725.81   99.519  2729.64  100.203   52.174   0.9537   52.210   0.9596 -0.3612900E-01 1.352928 
1 1 1  -13    9    4 o   92.015   1.0550  8494.43  194.143  8482.84  274.292  8506.06  274.826   91.952   1.4915   92.078   1.4924 -0.1255875 2.109906 
1 1 1  -13    9    5 o   19.476   0.4593  379.540   17.891  374.512   25.231  384.625   25.374   19.346   0.6521   19.606   0.6471 -0.2595367 0.9186661 
1 1 1  -13    9    6 o   58.012   0.8837  3371.41   96.816  3378.21  167.207  3367.98  118.747   58.034   1.4406   57.990   1.0239 0.4447174E-01 1.767366 
1 1 1  -13    9    7 o   15.869   0.5375  250.347   16.308  257.728   27.627  246.400   20.204   16.045   0.8609   15.692   0.6438 0.3528118 1.074980 
1 1 1  -13    9    8 o   50.491   0.7857  2528.48   75.267  2633.92  129.978  2475.29   92.321   51.261   1.2678   49.721   0.9284 1.540359 1.571385 
1 1 1  -13    9    9 o   12.231   0.5534  151.514   12.923  143.555   21.498  156.017   16.171   11.974   0.8977   12.487   0.6475 -0.5124292 1.106850 
1 1 1  -13    9   10 o   49.545   0.7854  2483.12   73.264  2386.40  125.942  2532.60   90.074   48.793   1.2906   50.296   0.8954 -1.503124 1.570786 
1 1 1  -13    9   11 o   35.267   0.6211  1234.44   41.754  1279.96   71.328  1210.71   51.500   35.752   0.9975   34.782   0.7403 0.9697113 1.242253 
1 1 1  -13    9   12 o   19.123   0.5135  363.603   18.906  374.622   31.539  357.423   23.619   19.346   0.8152   18.900   0.6248 0.4455223 1.027085 
1 1 1  -13    9   13 o   68.975   1.0003  4765.15  129.502  4750.89  157.816  4794.54  226.593   68.855   1.1460   69.095   1.6397 -0.2402649 2.000502 
1 1 1  -13    9   14 o   44.186   0.7195  1951.55   59.435  1943.76   72.134  1968.03  104.887   44.063   0.8185   44.310   1.1836 -0.2468414 1.439038 
1 1 1  -13    9   15 o   62.673   0.9305  3952.28  109.184  3975.69  133.031  3903.96  191.113   62.992   1.0559   62.354   1.5325 0.6380119 1.861063 
1 1 1  -13    9   16 o   63.738   0.9398  4085.48  112.257  4105.35  136.859  4044.62  196.248   64.010   1.0690   63.467   1.5461 0.5431328 1.879675 
1 1 1  -13    9   17 o   44.760   0.7173  1995.66   60.251  1974.09   73.267  2040.71  105.895   44.403   0.8250   45.118   1.1735 -0.7143822 1.434524 
1 1 1  -13    9   18 f   42.896   0.6979  1845.69   56.293  1849.36   68.802  1838.27   97.908   42.975   0.8005   42.816   1.1433 0.1589508 1.395718 
1 1 1  -13    9   19 o   31.805   0.5901  1004.39   35.335  987.739   43.041  1038.81   61.882   31.412   0.6851   32.198   0.9610 -0.7857914 1.180174 
1 1 1  -13    9   20 o   32.599   0.5956  1052.91   36.619  1030.45   44.637  1099.13   64.040   32.082   0.6957   33.116   0.9669 -1.034081 1.191148 
1 1 1  -13    9   21 o   95.644   1.3305  9248.48  239.486  9283.51  293.181  9178.24  415.168   96.064   1.5260   95.223   2.1800 0.8406219 2.660985 
1 1 1  -13    9   22 o   35.884   0.7355  1292.05   52.764  1321.32   74.194  1262.10   75.052   36.297   1.0220   35.471   1.0579 0.8263435 1.470991 
1 1 1  -13    9   23 o   44.203   0.7108  1951.73   59.499  1990.14  102.625  1932.28   73.024   44.503   1.1530   43.902   0.8317 0.6009789 1.421649 
1 1 1  -13    9   24 f   14.637   0.5575  217.652   15.405  205.883   26.229  223.849   19.034   14.324   0.9155   14.949   0.6366 -0.6249352 1.115095 
1 1 1  -13    9   25 o   51.127   0.7904  2624.91   76.401  2640.68  131.750  2616.91   93.779   51.196   1.2867   51.058   0.9184 0.1374702 1.580836 
1 1 1  -13    9   26 o   14.038   0.5492  194.328   14.774  209.322   25.151  186.428   18.256   14.439   0.8709   13.638   0.6693 0.8012323 1.098409 
1 1 1  -13    9   27 f   21.351   0.5600  469.695   22.308  422.679   38.306  493.824   27.442   20.506   0.9340   22.197   0.6182 -1.691179 1.120072 
1 1 1  -13    9   28 o   25.925   0.5590  671.967   27.558  684.510   47.112  665.443   33.977   26.092   0.9028   25.759   0.6595 0.3333969 1.118039 
1 1 1  -13    9   29 o   30.169   0.5881  904.960   33.751  944.404   57.975  884.739   41.511   30.641   0.9460   29.697   0.6989 0.9442425 1.176199 
1 1 1  -13    9   30 o   11.981   0.6031  148.172   13.555  132.778   22.998  156.366   16.780   11.479   1.0017   12.483   0.6721 -1.003883 1.206290 
1 1 1  -13    9   31 o   4.7909   1.0062   21.805   9.7418   29.792   17.669   18.316   11.677   5.3495   1.5572   4.2323   1.2746 1.117132 2.012360 
1 1 1  -13    9   32 f   17.854   0.4561  319.864   16.286  322.892   22.927  316.780   23.138   17.940   0.6390   17.768   0.6511 0.1717205 0.9122756 
1 1 1  -13    9   33 o   9.4665   0.5699   90.218   10.781   85.290   15.172   95.245   15.322   9.2039   0.8242   9.7291   0.7874 -0.5252304 1.139884 
1 1 1  -13    9   34 o   7.8947   0.6541   63.005   10.215   75.384   14.720   51.505   14.188   8.6496   0.8509   7.1398   0.9936 1.509799 1.308131 
1 1 1  -13    9   35 o   30.218   0.5003  918.245   30.228  939.377   42.765  897.146   42.732   30.567   0.6995   29.868   0.7153 0.6986446 1.000526 
1 1 1  -13    9   36 f   10.454   0.6928  105.252   13.551  125.322   24.705   96.615   16.207   11.116   1.1112   9.7910   0.8276 1.325475 1.385529 
1 1 1  -13    9   37 o   22.878   0.5835  515.617   25.036  562.415   44.678  494.197   30.227   23.588   0.9471   22.168   0.6818 1.419285 1.166946 
1 1 1  -13    9   38 f   11.028   0.7048  118.775   14.550  135.855   26.302  111.244   17.466   11.557   1.1379   10.499   0.8318 1.057705 1.409512 
1 1 1  -13    9   39 o   11.389   0.6524  131.046   14.329  130.252   18.002  132.419   23.672   11.360   0.7923   11.417   1.0367 -0.5684853E-01 1.304805 
1 1 1  -13    9   40 o   23.470   0.5751  552.889   25.875  543.636   32.164  569.860   43.560   23.227   0.6924   23.712   0.9185 -0.4850979 1.150252 
1 1 1  -13    9   41 o   6.9826   0.9416   54.134   12.405   65.216   16.209   38.465   19.273   8.0023   1.0127   5.9628   1.5878 2.039514 1.883281 
1 1 1  -13    9   42 o   10.470   0.6206  113.282   12.746   90.686   18.377  134.229   17.694   9.4276   0.9746   11.513   0.7684 -2.085605 1.241114 
1 1 1  -13    9   43 o   17.108   0.6560  300.990   20.449  304.068   24.432  293.789   37.366   17.331   0.7049   16.885   1.1065 0.4455528 1.311914 
1 1 1  -13    9   44 o   7.2169   1.0512   54.999   13.491   53.281   15.821   59.577   25.825   7.1752   1.1025   7.2586   1.7901 -0.8338833E-01 2.102377 
1 1 1  -13    9   45 o   5.6485   1.0463   22.413   12.885   3.4354   15.184   71.236   24.355   3.2872   1.3762   8.0098   1.5764 -4.722632 2.092607 
1 1 1  -13    9   46 o   14.383   0.6117  212.343   16.940  213.803   28.034  211.503   21.261   14.369   0.9755   14.398   0.7383 -0.2823162E-01 1.223416 
1 1 1  -13    9   47 o   12.623   0.6429  162.515   15.505  174.323   26.490  156.362   19.122   12.905   1.0263   12.341   0.7747 0.5639467 1.285885 
1 1 1  -13    9   48 o   5.3936   1.0832   35.005   12.573   24.832   19.782   41.900   16.286   4.7305   1.6736   6.0568   1.3758 -1.326302 2.166465 
1 1 1  -13    9   49 o   4.9441   1.0260   28.482   10.811   29.147   15.113   27.785   15.472   5.0031   1.4355   4.8851   1.4663 0.1180835 2.052038 
1 1 1  -13    9   50 f   8.0258   0.9294   79.577   13.363   43.594   19.962  108.794   17.987   5.9179   1.6332   10.134   0.8875 -4.215702 1.858731 
1 1 1  -13    9   51 o   3.2527   1.0415  -2.4467   14.064  -4.2094   17.713   0.5601   23.134   2.9852   1.3572   3.5201   1.5803 -0.5348592 2.083090 
1 1 1  -13   10    1 o   28.611   0.5110  819.387   29.237  834.786   41.232  803.815   41.464   28.882   0.7138   28.340   0.7315 0.5413609 1.022084 
1 1 1  -13   10    2 o   92.333   1.0654  8554.11  196.732  8409.41  277.722  8699.85  278.724   91.547   1.5168   93.119   1.4966 -1.571678 2.130855 
1 1 1  -13   10    3 o   33.745   0.5342  1139.81   36.049  1150.11   50.742  1129.30   51.224   33.899   0.7484   33.591   0.7625 0.3086128 1.068409 
1 1 1  -13   10    4 o   17.127   0.4645  293.516   15.912  292.784   22.469  294.253   22.535   17.105   0.6568   17.148   0.6571 -0.4284096E-01 0.9290388 
1 1 1  -13   10    5 o   48.327   0.7857  2341.65   71.605  2334.07  123.861  2345.45   87.755   48.254   1.2834   48.401   0.9065 -0.1468620 1.571316 
1 1 1  -13   10    6 o   24.410   0.5774  598.882   26.658  588.740   45.681  604.119   32.828   24.248   0.9419   24.571   0.6680 -0.3225708 1.154788 
1 1 1  -13   10    7 o   64.675   0.9654  4219.67  117.518  4117.53  202.960  4271.19  144.137   64.052   1.5843   65.297   1.1037 -1.244781 1.930877 
1 1 1  -13   10    8 o   95.495   1.3214  9116.04  238.612  9311.49  412.903  9018.04  292.375   96.185   2.1464   94.805   1.5420 1.379898 2.642867 
1 1 1  -13   10    9 o   10.396   0.5757  109.429   11.489  103.632   18.878  112.840   14.480   10.174   0.9278   10.619   0.6818 -0.4453039 1.151353 
1 1 1  -13   10   10 o   46.119   0.7544  2161.99   65.380  2036.43  112.215  2226.51   80.445   45.077   1.2447   47.161   0.8529 -2.084534 1.508865 
1 1 1  -13   10   11 o   11.002   0.5516  122.420   11.748  115.973   18.925  126.462   14.984   10.763   0.8792   11.242   0.6665 -0.4790220 1.103261 
1 1 1  -13   10   12 o   62.064   0.9300  3874.09  107.933  3894.88  131.341  3830.86  189.422   62.352   1.0532   61.775   1.5332 0.5773544 1.860066 
1 1 1  -13   10   13 o   3.6215   0.9026   9.6491   7.6770   6.3734   9.1785   17.277   14.006   2.9818   1.1260   4.2613   1.4110 -1.279482 1.805239 
1 1 1  -13   10   14 o   12.361   0.5802  158.210   13.001  166.186   15.631  140.308   23.416   12.887   0.6065   11.835   0.9893 1.052127 1.160364 
1 1 1  -13   10   15 o   62.929   0.9379  3992.55  110.355  4030.54  134.422  3914.01  193.275   63.425   1.0597   62.433   1.5478 0.9918251 1.875833 
1 1 1  -13   10   16 o   19.152   0.5525  378.717   19.324  397.348   23.349  338.211   34.428   19.927   0.5859   18.376   0.9368 1.551596 1.104902 
1 1 1  -13   10   17 o   60.819   0.7315  3707.34   88.978  3717.77  125.317  3696.74  126.358   60.906   1.0288   60.732   1.0403 0.1740265 1.463075 
1 1 1  -13   10   18 o   56.265   0.6882  3172.04   77.442  3130.49  109.022  3214.36  110.024   55.893   0.9753   56.637   0.9713 -0.7443047 1.376447 
1 1 1  -13   10   19 o   21.207   0.5491  459.455   21.478  474.901   26.029  426.505   38.018   21.783   0.5975   20.631   0.9214 1.151684 1.098126 
1 1 1  -13   10   20 o   43.780   0.7040  1912.57   58.078  1895.09   70.936  1948.13  101.154   43.496   0.8154   44.063   1.1478 -0.5677795 1.407994 
1 1 1  -13   10   21 o   17.235   0.5316  296.142   17.093  293.778   20.687  301.228   30.343   17.132   0.6038   17.338   0.8750 -0.2065277 1.063122 
1 1 1  -13   10   22 o   22.530   0.6345  509.880   28.541  531.138   39.781  487.329   40.973   23.017   0.8642   22.043   0.9294 0.9740734 1.269071 
1 1 1  -13   10   23 o   3.1111   0.9119   2.7123   8.9488   1.5376   15.233   3.3314   11.058   3.2788   1.3759   2.9434   1.1973 0.3353877 1.823879 
1 1 1  -13   10   24 o   13.320   0.5665  180.687   14.207  169.520   24.258  186.516   17.528   12.995   0.9333   13.645   0.6423 -0.6494570 1.132998 
1 1 1  -13   10   25 o   17.655   0.5416  316.997   18.033  299.248   30.743  326.307   22.265   17.264   0.8904   18.047   0.6169 -0.7823830 1.083199 
1 1 1  -13   10   26 f   32.594   0.6044  1061.61   37.407  1083.60   64.163  1050.28   46.040   32.828   0.9773   32.361   0.7114 0.4667702 1.208758 
1 1 1  -13   10   27 o   12.009   0.5958  145.369   13.432  143.415   23.375  146.332   16.412   11.939   0.9789   12.079   0.6794 -0.1400242 1.191585 
1 1 1  -13   10   28 o   7.0063   0.6923   51.199   9.0968   66.796   12.897   35.755   12.833   8.1559   0.7906   5.8566   1.1366 2.299371 1.384561 
1 1 1  -13   10   29 o   38.540   0.5460  1491.50   42.082  1475.62   59.441  1507.45   59.584   38.334   0.7753   38.746   0.7689 -0.4126472 1.091936 
1 1 1  -13   10   30 o   21.731   0.4534  474.001   19.696  457.259   27.852  490.748   27.856   21.346   0.6524   22.117   0.6298 -0.7705002 0.9067578 
1 1 1  -13   10   31 f   34.406   0.5191  1188.76   35.718  1204.57   50.550  1172.99   50.475   34.635   0.7297   34.176   0.7385 0.4587784 1.038196 
1 1 1  -13   10   32 f   6.7713   0.6870   46.340   9.2829   43.179   13.220   49.414   13.038   6.5407   1.0106   7.0019   0.9311 -0.4612184 1.374091 
1 1 1  -13   10   33 o   13.733   0.4824  189.503   13.247  191.446   18.645  187.523   18.826   13.804   0.6753   13.661   0.6890 0.1434793 0.9647936 
1 1 1  -13   10   34 o   9.9142   0.5660   99.601   11.143   87.433   15.944  111.219   15.580   9.3136   0.8560   10.515   0.7408 -1.201194 1.132048 
1 1 1  -13   10   35 o   19.863   0.4689  396.610   18.621  387.562   26.459  405.489   26.210   19.637   0.6737   20.089   0.6524 -0.4521713 0.9377942 
1 1 1  -13   10   36 o   24.445   0.6069  609.912   27.486  583.111   48.607  622.510   33.325   24.005   1.0124   24.885   0.6696 -0.8803844 1.213826 
1 1 1  -13   10   37 o   12.169   0.7145  159.001   15.516  128.901   27.837  172.568   18.689   11.243   1.2379   13.094   0.7137 -1.850366 1.428912 
1 1 1  -13   10   38 o   11.660   0.7068  138.807   15.138  135.197   27.298  140.409   18.191   11.519   1.1849   11.802   0.7707 -0.2835159 1.413521 
1 1 1  -13   10   39 o   22.724   0.5785  525.675   25.111  535.571   31.363  508.002   41.912   23.060   0.6800   22.388   0.9361 0.6724205 1.156995 
1 1 1  -13   10   40 o   9.4515   0.7407   91.973   13.555   95.318   17.331   86.702   21.754   9.6985   0.8935   9.2044   1.1817 0.4940977 1.481462 
1 1 1  -13   10   41 o   21.867   0.5778  487.988   24.183  497.833   30.289  470.678   40.164   22.215   0.6817   21.519   0.9332 0.6957779 1.155685 
1 1 1  -13   10   42 o   27.079   0.5051  741.883   27.353  755.217   38.769  728.667   38.597   27.323   0.7094   26.834   0.7192 0.4888153 1.010205 
1 1 1  -13   10   43 o   15.307   0.6505  223.928   18.666  198.194   22.266  284.771   34.237   13.964   0.7973   16.649   1.0282 -2.685398 1.301075 
1 1 1  -13   10   44 o   20.168   0.7201  420.614   28.840  428.232   38.781  411.188   43.139   20.413   0.9499   19.923   1.0826 0.4904194 1.440297 
1 1 1  -13   10   45 o   13.414   0.7272  190.275   17.583  196.003   20.991  176.799   32.194   13.866   0.7569   12.961   1.2419 0.9045324 1.454420 
1 1 1  -13   10   46 o   8.3426   0.8701   76.108   13.723   65.815   21.087   83.670   18.075   7.7159   1.4187   8.9693   1.0076 -1.253370 1.740133 
1 1 1  -13   10   47 o   5.6865   1.0770   36.992   12.436   39.571   18.679   34.939   16.667   5.8470   1.5660   5.5260   1.4789 0.3210430 2.153905 
1 1 1  -13   10   48 o   18.430   0.7320  359.012   26.825  345.554   35.814  376.211   40.487   18.084   0.9902   18.776   1.0782 -0.6919994 1.463903 
1 1 1  -13   10   49 o   7.9015   1.0879   74.257   16.102   77.552   20.227   68.558   26.604   8.4120   1.2023   7.3909   1.8134 1.021096 2.175751 
1 1 1  -13   10   50 o   18.960   0.6808  386.157   24.477  388.116   30.315  382.488   41.489   19.240   0.7878   18.679   1.1106 0.5612507 1.361609 
1 1 1  -13   10   51 o   5.9537   1.1413   49.614   15.106   62.239   18.794   26.568   25.391   7.2404   1.3474   4.6669   1.8425 2.573537 2.282583 
1 1 1  -13   11    1 o   11.889   0.5145  141.535   12.228  137.230   17.393  145.743   17.194   11.710   0.7426   12.068   0.7124 -0.3581190 1.029080 
1 1 1  -13   11    2 o   60.626   0.7549  3682.17   91.512  3756.10  129.055  3607.40  129.784   61.239   1.0537   60.012   1.0813 1.226940 1.509811 
1 1 1  -13   11    3 o   56.355   0.7140  3180.62   80.471  3198.91  113.439  3162.09  114.171   56.519   1.0035   56.192   1.0159 0.3271255 1.427999 
1 1 1  -13   11    4 o   60.573   0.9214  3684.62  105.248  3657.17  181.889  3698.45  129.046   60.379   1.5062   60.767   1.0618 -0.3883171 1.842884 
1 1 1  -13   11    5 o   40.790   0.7046  1659.85   54.311  1685.13   94.004  1647.19   66.541   41.013   1.1460   40.567   0.8201 0.4461327 1.409267 
1 1 1  -13   11    6 o   40.320   0.7042  1633.51   53.563  1611.14   92.359  1644.84   65.749   40.102   1.1516   40.538   0.8110 -0.4362831 1.408446 
1 1 1  -13   11    7 f   75.887   1.0902  5793.06  155.962  5733.32  269.468  5823.14  191.250   75.549   1.7834   76.225   1.2545 -0.6759644 2.180451 
1 1 1  -13   11    8 o   62.423   0.9195  3880.17  108.721  3987.56  187.811  3826.04  133.333   63.045   1.4895   61.802   1.0787 1.242317 1.839090 
1 1 1  -13   11    9 o   84.638   1.1929  7186.96  190.643  7220.23  329.503  7170.21  233.738   84.724   1.9446   84.552   1.3822 0.1720734 2.385756 
1 1 1  -13   11   10 o   74.015   1.0746  5528.56  149.833  5409.64  258.450  5588.75  183.888   73.365   1.7614   74.666   1.2314 -1.300896 2.149166 
1 1 1  -13   11   11 o   80.240   1.1340  6500.86  171.483  6363.16  295.567  6570.73  210.541   79.536   1.8581   80.943   1.3005 -1.407745 2.268008 
1 1 1  -13   11   12 o   21.407   0.5568  458.490   21.824  458.114   26.059  459.372   39.938   21.397   0.6090   21.417   0.9324 -0.2004051E-01 1.113639 
1 1 1  -13   11   13 o   15.662   0.5392  241.585   15.560  235.618   18.563  255.685   28.535   15.345   0.6049   15.979   0.8929 -0.6341219 1.078474 
1 1 1  -13   11   14 o   45.127   0.7452  2059.39   62.399  2092.45   75.632  1988.92  110.424   45.716   0.8272   44.538   1.2397 1.178310 1.490313 
1 1 1  -13   11   15 o   56.840   0.8709  3259.82   92.379  3295.69  112.379  3185.06  162.227   57.356   0.9797   56.325   1.4401 1.030602 1.741732 
1 1 1  -13   11   16 o   54.098   0.8387  2956.95   84.615  2996.21  102.934  2875.14  148.595   54.686   0.9411   53.511   1.3885 1.175331 1.677364 
1 1 1  -13   11   17 o   37.233   0.5250  1388.32   39.079  1401.38   54.687  1374.69   55.864   37.413   0.7309   37.054   0.7538 0.3593864 1.049950 
1 1 1  -13   11   18 o   18.714   0.5324  351.030   18.861  349.658   32.369  351.735   23.208   18.683   0.8663   18.746   0.6190 -0.6352234E-01 1.064710 
1 1 1  -13   11   19 o   9.7918   0.7824   98.894   14.832  123.033   20.543   72.607   21.438   11.080   0.9271   8.5037   1.2605 2.576096 1.564701 
1 1 1  -13   11   20 o   27.118   0.6531  736.983   35.412  714.755   49.788  759.741   50.377   26.704   0.9322   27.533   0.9148 -0.8287163 1.306132 
1 1 1  -13   11   21 o   25.096   0.6430  632.237   32.239  654.077   45.104  609.424   46.097   25.542   0.8829   24.651   0.9350 0.8911438 1.286015 
1 1 1  -13   11   22 o   18.615   0.6283  348.130   23.344  358.439   32.323  336.891   33.749   18.906   0.8549   18.324   0.9209 0.5812283 1.256508 
1 1 1  -13   11   23 o   14.964   0.6466  223.984   19.319  211.566   26.410  238.275   28.332   14.520   0.9094   15.409   0.9194 -0.8886938 1.293187 
1 1 1  -13   11   24 o   22.620   0.5353  505.984   23.128  536.803   39.537  489.951   28.517   23.128   0.8547   22.113   0.6448 1.015516 1.070674 
1 1 1  -13   11   25 o   26.177   0.5720  697.145   28.141  659.686   48.325  716.365   34.615   25.620   0.9431   26.734   0.6474 -1.113117 1.143924 
1 1 1  -13   11   26 o   22.123   0.5452  493.955   22.869  482.609   38.926  499.935   28.261   21.915   0.8881   22.331   0.6328 -0.4167290 1.090480 
1 1 1  -13   11   27 o   14.517   0.4561  211.244   13.217  193.240   18.440  230.265   18.953   13.880   0.6642   15.155   0.6253 -1.274062 0.9122743 
1 1 1  -13   11   28 o   23.742   0.4574  565.792   21.693  595.750   30.613  535.577   30.744   24.376   0.6279   23.108   0.6652 1.267490 0.9147648 
1 1 1  -13   11   29 o   47.195   0.6178  2240.68   58.311  2204.12   82.347  2277.44   82.581   46.807   0.8796   47.583   0.8678 -0.7760086 1.235623 
1 1 1  -13   11   30 o   26.134   0.4691  685.705   24.509  703.183   34.531  667.961   34.792   26.471   0.6522   25.796   0.6744 0.6746082 0.9381799 
1 1 1  -13   11   31 o   3.7544   0.9236   12.818   8.4976   13.311   12.088   12.335   11.948   3.8004   1.3107   3.7085   1.3017 0.9185719E-01 1.847215 
1 1 1  -13   11   32 o   44.450   0.5997  1990.09   53.314  2001.58   75.447  1978.62   75.348   44.578   0.8462   44.321   0.8500 0.2577934 1.199440 
1 1 1  -13   11   33 o   14.824   0.4770  220.809   14.134  229.673   20.078  212.102   19.901   15.120   0.6640   14.528   0.6849 0.5920467 0.9539318 
1 1 1  -13   11   34 o   20.123   0.4641  406.958   18.669  423.736   26.447  390.296   26.356   20.538   0.6439   19.707   0.6687 0.8305798 0.9282641 
1 1 1  -13   11   35 o   9.1891   0.7759   86.523   12.878   83.404   23.831   87.810   15.305   9.0433   1.3176   9.3349   0.8198 -0.2915792 1.551820 
1 1 1  -13   11   36 o   8.4564   0.9061   81.006   12.951   58.722   23.279   90.994   15.585   7.4122   1.6159   9.5007   0.8202 -2.088527 1.812188 
1 1 1  -13   11   37 o   21.764   0.5997  477.025   24.127  481.186   43.429  475.167   29.017   21.793   0.9964   21.734   0.6676 0.5876732E-01 1.199356 
1 1 1  -13   11   38 o   23.772   0.5696  568.381   25.957  563.355   32.325  577.504   43.554   23.655   0.6833   23.888   0.9116 -0.2327557 1.139251 
1 1 1  -13   11   39 o   11.379   0.6341  130.734   14.145  129.156   18.228  133.120   22.425   11.307   0.8061   11.451   0.9792 -0.1444712 1.268281 
1 1 1  -13   11   40 o   18.309   0.5651  337.547   20.011  333.400   25.206  344.617   32.910   18.182   0.6932   18.435   0.8926 -0.2524548 1.130141 
1 1 1  -13   11   41 o   21.540   0.4895  468.573   21.084  466.073   29.956  471.028   29.681   21.482   0.6972   21.599   0.6871 -0.1169777 0.9789053 
1 1 1  -13   11   42 o   11.016   0.6093  124.171   13.353  134.545   18.546  113.006   19.241   11.509   0.8057   10.524   0.9141 0.9848356 1.218527 
1 1 1  -13   11   43 o   18.709   0.5052  355.130   18.884  359.940   26.243  349.965   27.195   18.847   0.6962   18.571   0.7322 0.2758884 1.010343 
1 1 1  -13   11   44 o   21.893   0.6453  497.702   25.808  506.592   30.966  477.484   46.700   22.337   0.6932   21.449   1.0886 0.8875027 1.290544 
1 1 1  -13   11   45 f   15.195   0.6621  229.365   18.520  216.489   21.963  261.054   34.455   14.566   0.7539   15.824   1.0887 -1.258122 1.324291 
1 1 1  -13   11   46 o   6.3163   1.0861   50.169   13.532   58.896   15.914   27.389   25.711   7.4989   1.0611   5.1336   1.8953 2.365300 2.172158 
1 1 1  -13   11   47 o   9.3277   0.9584   94.324   17.181   74.097   22.721  121.335   26.257   8.0698   1.4616   10.586   1.2402 -2.515759 1.916874 
1 1 1  -13   11   48 o   4.2596   1.1372   17.577   14.078   26.526   17.579   1.5787   23.506   4.7978   1.5804   3.7214   1.6357 1.076460 2.274498 
1 1 1  -13   11   49 o   11.390   0.6435  137.021   14.634  144.899   21.495  130.215   19.978   11.688   0.9195   11.093   0.9005 0.5949955 1.287047 
1 1 1  -13   11   50 o   6.0742   1.0281   44.128   12.486   57.741   18.553   32.858   16.881   6.9910   1.3759   5.1574   1.5280 1.833599 2.056176 
1 1 1  -13   12    1 o   71.179   0.8554  5077.42  121.768  5067.14  171.895  5087.78  172.517   71.107   1.2087   71.251   1.2106 -0.1444168 1.710738 
1 1 1  -13   12    2 o   59.343   0.7465  3527.74   88.586  3569.99  124.958  3485.06  125.603   59.701   1.0465   58.985   1.0647 0.7160606 1.492924 
1 1 1  -13   12    3 o   32.876   0.6452  1076.48   40.155  1099.88   69.355  1064.68   49.250   33.137   1.0465   32.616   0.7550 0.5218468 1.290406 
1 1 1  -13   12    4 o   38.497   0.6686  1446.20   49.136  1608.75   84.905  1364.34   60.251   40.075   1.0593   36.918   0.8160 3.156876 1.337159 
1 1 1  -13   12    5 o   46.752   0.7681  2188.25   67.754  2194.25  117.274  2185.24   83.009   46.786   1.2533   46.718   0.8884 0.6811523E-01 1.536228 
1 1 1  -13   12    6 o   50.107   0.7929  2497.96   75.252  2570.49  130.033  2461.44   92.274   50.634   1.2840   49.579   0.9306 1.055141 1.585791 
1 1 1  -13   12    7 o   16.328   0.5322  260.480   16.754  290.259   28.300  244.412   20.789   17.027   0.8310   15.628   0.6651 1.399366 1.064412 
1 1 1  -13   12    8 o   30.553   0.5992  927.265   34.840  958.394   59.670  911.164   42.914   30.934   0.9645   30.173   0.7111 0.7611332 1.198310 
1 1 1  -13   12    9 f   47.340   0.7639  2249.94   68.372  2232.28  117.537  2258.98   84.057   47.184   1.2455   47.497   0.8849 -0.3126526 1.527847 
1 1 1  -13   12   10 o   45.025   0.7405  2051.72   62.844  1968.53  107.729  2094.62   77.374   44.311   1.2156   45.738   0.8458 -1.427555 1.480913 
1 1 1  -13   12   11 o   47.295   0.7840  2268.71   68.657  2315.32   83.167  2168.97  121.654   48.086   0.8648   46.503   1.3080 1.583481 1.568039 
1 1 1  -13   12   12 o   56.924   0.8855  3281.53   93.675  3339.06  113.739  3160.22  165.160   57.736   0.9850   56.111   1.4717 1.625130 1.770924 
1 1 1  -13   12   13 f   42.462   0.7406  1850.74   57.765  1924.17   69.905  1692.67  102.570   43.840   0.7973   41.084   1.2483 2.756016 1.481171 
1 1 1  -13   12   14 o   28.591   0.6901  824.508   39.191  910.422   54.491  732.443   56.408   30.148   0.9037   27.034   1.0433 3.114376 1.380273 
1 1 1  -13   12   15 o   19.974   0.6309  400.137   25.167  411.461   34.989  387.998   36.225   20.268   0.8632   19.680   0.9204 0.5885429 1.261787 
1 1 1  -13   12   16 o   35.542   0.6274  1257.85   42.327  1289.30   72.743  1241.76   52.045   35.866   1.0141   35.217   0.7389 0.6485252 1.254749 
1 1 1  -13   12   17 o   24.444   0.5432  591.116   25.299  621.959   43.396  575.236   31.139   24.916   0.8708   23.972   0.6495 0.9444561 1.086362 
1 1 1  -13   12   18 o   52.990   0.8203  2843.98   81.708  2739.24  140.956  2896.99  100.274   52.216   1.3497   53.764   0.9325 -1.547916 1.640562 
1 1 1  -13   12   19 o   12.807   0.5559  159.982   13.633  178.969   23.421  150.252   16.766   13.364   0.8763   12.250   0.6843 1.114170 1.111822 
1 1 1  -13   12   20 f   40.838   0.7867  1674.56   64.254  1663.45   90.674  1685.77   91.064   40.701   1.1139   40.974   1.1112 -0.2725601 1.573416 
1 1 1  -13   12   21 o   40.522   0.6703  1630.80   51.204  1598.08   62.403  1698.21   89.579   39.929   0.7814   41.115   1.0894 -1.185863 1.340670 
1 1 1  -13   12   22 o   39.896   0.6785  1604.31   50.701  1616.51   61.830  1579.27   88.583   40.156   0.7699   39.636   1.1174 0.5195541 1.356974 
1 1 1  -13   12   23 o   33.310   0.6098  1099.08   38.227  1072.05   46.464  1155.71   67.252   32.703   0.7104   33.917   0.9914 -1.213726 1.219666 
1 1 1  -13   12   24 o   18.475   0.5377  344.247   18.806  336.708   32.124  348.178   23.197   18.311   0.8772   18.640   0.6223 -0.3288097 1.075477 
1 1 1  -13   12   25 o   44.166   0.7268  1981.68   60.451  1907.13  103.859  2019.88   74.341   43.482   1.1943   44.849   0.8288 -1.367031 1.453663 
1 1 1  -13   12   26 o   43.547   0.7125  1908.84   58.738  1910.67  100.884  1907.90   72.246   43.516   1.1592   43.579   0.8289 -0.6364059E-01 1.425048 
1 1 1  -13   12   27 o   9.3152   0.6378   83.565   11.492  101.698   19.484   73.893   14.230   10.054   0.9690   8.5767   0.8296 1.476838 1.275621 
1 1 1  -13   12   28 o   53.409   0.8135  2864.77   82.294  2831.69  101.020  2930.03  141.893   53.035   0.9524   53.784   1.3191 -0.7481804 1.626985 
1 1 1  -13   12   29 o   36.335   0.6581  1353.73   44.921  1403.61   55.394  1257.92   76.772   37.378   0.7410   35.292   1.0877 2.086845 1.316102 
1 1 1  -13   12   30 o   20.916   0.4555  439.079   19.044  421.838   26.952  456.271   26.913   20.504   0.6572   21.328   0.6310 -0.8232155 0.9110714 
1 1 1  -13   12   31 o   34.287   0.5201  1182.10   35.649  1224.80   50.417  1139.42   50.413   34.910   0.7221   33.665   0.7488 1.245026 1.040227 
1 1 1  -13   12   32 o   39.203   0.5564  1546.66   43.624  1550.06   61.713  1543.27   61.673   39.247   0.7862   39.160   0.7875 0.8654785E-01 1.112754 
1 1 1  -13   12   33 o   22.069   0.4648  489.314   20.516  497.961   29.144  480.820   28.886   22.263   0.6545   21.876   0.6602 0.3874111 0.9296812 
1 1 1  -13   12   34 o   16.381   0.4723  270.097   15.441  251.331   21.898  288.654   21.777   15.811   0.6925   16.951   0.6424 -1.139676 0.9445556 
1 1 1  -13   12   35 o   18.445   0.5884  339.224   20.181  353.082   36.217  332.984   24.303   18.688   0.9690   18.201   0.6676 0.4878292 1.176718 
1 1 1  -13   12   36 o   12.825   0.6771  170.382   15.720  156.883   28.631  176.208   18.809   12.419   1.1527   13.231   0.7108 -0.8119297 1.354181 
1 1 1  -13   12   37 o   13.123   0.6441  170.719   15.764  183.621   28.344  164.941   18.968   13.450   1.0537   12.795   0.7412 0.6545906 1.288249 
1 1 1  -13   12   38 o   18.400   0.5653  341.072   20.101  338.639   25.318  345.220   33.063   18.335   0.6904   18.466   0.8952 -0.1313572 1.130547 
1 1 1  -13   12   39 o   36.171   0.6589  1316.77   45.460  1292.79   56.166  1362.33   77.407   35.772   0.7851   36.571   1.0583 -0.7981491 1.317710 
1 1 1  -13   12   40 o   8.1988   0.9435   74.188   13.768   81.203   16.923   60.455   23.678   8.9370   0.9468   7.4605   1.6323 1.476467 1.886985 
1 1 1  -13   12   41 o   5.9742   1.1185   41.029   12.864   44.913   14.960   30.006   25.202   6.5040   1.1941   5.4445   1.8916 1.059469 2.236991 
1 1 1  -13   12   42 o   14.991   0.6652  222.843   18.432  212.174   21.960  248.285   33.911   14.460   0.7593   15.522   1.0923 -1.062293 1.330307 
1 1 1  -13   12   43 o   11.206   0.7896  131.609   15.851  133.450   18.765  127.025   29.616   11.437   0.8204   10.974   1.3493 0.4625425 1.579126 
1 1 1  -13   12   44 o   17.545   0.6364  303.273   20.878  281.730   25.013  352.758   37.910   16.629   0.7521   18.461   1.0268 -1.831762 1.272758 
1 1 1  -13   12   45 o   13.359   0.7383  192.420   17.410  201.065   20.621  170.959   32.491   14.035   0.7346   12.683   1.2809 1.352769 1.476616 
1 1 1  -13   12   46 f   5.6793   1.1554   35.079   12.795   31.900   15.068   43.295   24.227   5.3174   1.3982   6.0413   1.8397 -0.7238078 2.310792 
1 1 1  -13   12   47 f   6.7419   0.9686   51.183   12.463   54.569   19.433   48.817   16.243   6.8834   1.4570   6.6004   1.2767 0.2829933 1.937200 
1 1 1  -13   12   48 f   9.1097   0.9550   97.504   14.963   81.998   26.822  104.510   18.029   8.2518   1.6823   9.9677   0.9044 -1.715953 1.909945 
1 1 1  -13   12   49 o   4.2369   1.1678   18.793   13.658   7.3869   28.448   22.210   15.570   4.0973   1.8003   4.3766   1.4881 -0.2793112 2.335672 
1 1 1  -13   12   50 o   3.5104   1.0243   9.1689   11.562   11.777   17.628   7.1997   15.317   3.6993   1.5090   3.3216   1.3857 0.3777468 2.048697 
1 1 1  -13   13    1 f   39.945   0.5861  1597.66   46.817  1623.53   66.110  1571.64   66.308   40.270   0.8208   39.620   0.8368 0.6496429 1.172173 
1 1 1  -13   13    2 o   4.6471   0.9775   18.675   9.5322   32.929   16.826   11.937   11.568   5.6265   1.4766   3.6678   1.2812 1.958677 1.954934 
1 1 1  -13   13    3 o   78.238   1.1196  6100.05  165.871  6293.50  286.913  6002.94  203.286   79.111   1.8134   77.365   1.3138 1.745628 2.239280 
1 1 1  -13   13    4 o   68.893   1.0021  4711.38  130.946  4923.02  226.388  4604.98  160.524   70.008   1.6169   67.779   1.1842 2.229195 2.004133 
1 1 1  -13   13    5 o   28.473   0.6260  825.773   33.355  771.401   57.576  853.237   40.920   27.748   1.0375   29.198   0.7007 -1.449520 1.251955 
1 1 1  -13   13    6 o   23.292   0.5687  537.368   25.220  561.846   43.273  524.776   31.036   23.686   0.9135   22.899   0.6777 0.7872562 1.137403 
1 1 1  -13   13    7 o   80.450   1.1305  6435.93  172.442  6705.40  298.123  6300.44  211.395   81.649   1.8256   79.252   1.3337 2.396530 2.260911 
1 1 1  -13   13    8 o   44.642   0.7344  1983.77   62.144  2037.10  107.158  1956.74   76.281   45.079   1.1886   44.206   0.8628 0.8723793 1.468706 
1 1 1  -13   13    9 o   34.617   0.7479  1199.48   51.783   0.0000   0.0000  1199.48   51.783  ?   ?    34.617   0.7479      ?      ? 
1 1 1  -13   13   10 o   35.362   1.0917  1253.03   77.212   0.0000   0.0000  1253.03   77.212  ?   ?    35.362   1.0917      ?      ? 
1 1 1  -13   13   11 o   25.946   0.6732  673.567   34.879  661.835   47.837  686.883   50.963   25.706   0.9305   26.186   0.9731 -0.4799843 1.346365 
1 1 1  -13   13   12 o   6.6175   0.9767   46.384   12.791   63.720   17.810   27.919   18.381   7.9725   1.1170   5.2625   1.6024 2.710060 1.953309 
1 1 1  -13   13   13 o   35.776   0.7474  1281.42   53.444  1236.86   74.030  1329.94   77.235   35.127   1.0537   36.424   1.0602 -1.297241 1.494798 
1 1 1  -13   13   14 o   54.970   0.9785  3036.97  107.485  3123.11  150.366  2946.96  153.704   55.774   1.3480   54.167   1.4188 1.607265 1.957061 
1 1 1  -13   13   15 o   52.279   0.8026  2742.05   79.300  2738.68  136.641  2743.76   97.377   52.230   1.3081   52.329   0.9304 -0.9912109E-01 1.605233 
1 1 1  -13   13   16 o   30.465   0.5876  927.376   33.982  937.042   58.193  922.375   41.860   30.577   0.9516   30.353   0.6896 0.2240219 1.175163 
1 1 1  -13   13   17 o   74.720   0.8685  5604.66  129.779  5601.81  182.828  5607.55  184.250   74.701   1.2237   74.738   1.2326 -0.3619385E-01 1.736925 
1 1 1  -13   13   18 o   25.778   0.4516  665.043   23.269  659.448   32.332  671.055   33.513   25.666   0.6299   25.890   0.6472 -0.2240887 0.9031278 
1 1 1  -13   13   19 o   26.328   0.4548  694.146   23.940  692.990   33.374  695.371   34.359   26.306   0.6343   26.351   0.6520 -0.4412460E-01 0.9096292 
1 1 1  -13   13   20 o   32.573   0.6041  1063.80   36.867  1063.33   44.874  1064.77   64.667   32.579   0.6887   32.568   0.9928 0.1044464E-01 1.208281 
1 1 1  -13   13   21 o   34.720   0.6152  1191.66   40.247  1158.23   48.938  1261.54   70.746   33.996   0.7198   35.444   0.9980 -1.448261 1.230479 
1 1 1  -13   13   22 o   20.040   0.5529  407.183   20.449  414.485   24.687  391.221   36.499   20.341   0.6068   19.739   0.9245 0.6018009 1.105888 
1 1 1  -13   13   23 f   5.7908   0.9421   30.955   9.8535   25.041   11.523   47.047   19.008   4.8886   1.1898   6.6930   1.4610 -1.804391 1.884126 
1 1 1  -13   13   24 o   42.768   0.5762  1836.54   49.273  1773.44   69.425  1900.58   69.942   42.026   0.8260   43.511   0.8037 -1.485035 1.152487 
1 1 1  -13   13   25 o   27.970   0.5745  788.558   30.405  776.948   52.074  794.563   37.451   27.793   0.9368   28.147   0.6653 -0.3538055 1.149017 
1 1 1  -13   13   26 o   5.1720   0.9464   29.724   9.6130   20.251   17.489   33.825   11.507   4.6367   1.5771   5.7074   1.0467 -1.070728 1.892846 
1 1 1  -13   13   27 f   20.976   0.5340  436.510   21.414  459.578   36.456  424.358   26.460   21.382   0.8525   20.569   0.6432 0.8126774 1.067906 
1 1 1  -13   13   28 o   7.5738   0.6199   57.889   9.3486   64.189   13.230   51.607   13.212   7.9890   0.8280   7.1585   0.9228 0.8305717 1.239825 
1 1 1  -13   13   29 o   20.432   0.4532  419.123   18.501  398.291   26.209  439.813   26.119   19.924   0.6577   20.940   0.6237 -1.016336 0.9064019 
1 1 1  -13   13   30 o   9.3405   0.5532   88.122   10.287   81.097   14.848   94.607   14.266   8.9779   0.8269   9.7032   0.7351 -0.7252560 1.106399 
1 1 1  -13   13   31 o   12.324   0.4925  152.587   12.131  153.521   17.486  151.721   16.843   12.359   0.7074   12.288   0.6853 0.7075310E-01 0.9849535 
1 1 1  -13   13   32 f   29.276   0.4913  861.790   28.743  905.276   40.766  818.803   40.532   30.014   0.6791   28.538   0.7102 1.476011 0.9826164 
1 1 1  -13   13   33 o   21.681   0.4665  472.554   20.217  459.958   28.760  484.859   28.425   21.393   0.6722   21.969   0.6470 -0.5754852 0.9329394 
1 1 1  -13   13   34 o   23.407   0.5952  556.585   25.833  540.936   45.818  563.878   31.278   23.128   0.9905   23.687   0.6602 -0.5590229 1.190423 
1 1 1  -13   13   35 o   3.3930   1.0178  -0.3400   11.764   6.7230   19.073  -4.6774   14.946   3.8694   1.5730   2.9166   1.2921 0.9528251 2.035679 
1 1 1  -13   13   36 o   8.0830   0.9636   73.723   13.618   54.073   23.704   83.405   16.638   7.0838   1.6957   9.0822   0.9160 -1.998333 1.927251 
1 1 1  -13   13   37 o   13.830   0.6033  185.708   15.971  168.903   19.546  219.468   27.704   12.942   0.7551   14.719   0.9411 -1.776743 1.206632 
1 1 1  -13   13   38 o   2.2511   1.0733 -17.2267   13.403 -17.2267   13.403   0.0000   0.0000   2.2511   1.0733  ?   ?       ?      ? 
1 1 1  -13   13   39 o   13.357   0.7500  180.197   20.036  180.197   20.036   0.0000   0.0000   13.357   0.7500  ?   ?       ?      ? 
1 1 1  -13   13   40 o   16.087   0.6667  266.628   19.591  271.435   23.494  255.654   35.496   16.389   0.7168   15.785   1.1243 0.6035280 1.333351 
1 1 1  -13   13   41 o   8.1225   0.9837   70.790   13.688   71.566   16.026   68.698   26.317   8.3671   0.9577   7.8780   1.7186 0.4891009 1.967442 
1 1 1  -13   13   42 o   3.2849   1.0094 -13.3191   11.886 -24.6625   14.039   15.399   22.337   2.1054   1.0266   4.4645   1.7383 -2.359179 2.018777 
1 1 1  -13   13   43 o   11.007   0.6059  124.438   13.283  134.751   18.573  113.640   19.004   11.490   0.8083   10.525   0.9028 0.9648504 1.211778 
1 1 1  -13   13   44 o   20.113   0.6226  400.507   23.384  375.184   28.022  458.585   42.436   19.189   0.7302   21.038   1.0086 -1.849096 1.245128 
1 1 1  -13   13   45 o   8.8093   0.8544   74.164   14.054   61.059   16.628  106.938   26.297   7.6290   1.0898   9.9896   1.3162 -2.360561 1.708826 
1 1 1  -13   13   46 o   6.5601   1.0814   53.238   13.215   58.875   15.494   38.191   25.315   7.4664   1.0376   5.6539   1.8976 1.812526 2.162741 
1 1 1  -13   13   47 o   6.1638   1.0067   46.939   12.870   24.642   20.225   62.111   16.684   4.7112   1.6895   7.6164   1.0953 -2.905241 2.013425 
1 1 1  -13   13   48 o   4.1057   1.1441   16.302   13.542  -0.8539   28.484   21.312   15.393   3.8760   1.7456   4.3353   1.4796 -0.4593222 2.288260 
1 1 1  -13   13   49 o   8.6740   1.0491   84.923   15.532   98.620   30.810   80.256   17.984   8.7589   1.8183   8.5890   1.0469 0.1698360 2.098167 
1 1 1  -13   14    1 o   14.667   0.6068  213.160   16.636  221.645   29.579  209.234   20.120   14.875   0.9942   14.459   0.6958 0.4161596 1.213505 
1 1 1  -13   14    2 o   10.724   0.6303  108.727   12.914  137.145   22.686   95.101   15.708   11.701   0.9694   9.7465   0.8058 1.954875 1.260558 
1 1 1  -13   14    3 o   20.089   0.5846  402.135   22.164  409.826   38.496  398.322   27.109   20.228   0.9515   19.950   0.6794 0.2782688 1.169197 
1 1 1  -13   14    4 o   13.868   0.5811  186.443   15.320  211.929   26.824  174.105   18.663   14.547   0.9220   13.189   0.7075 1.357899 1.162151 
1 1 1  -13   14    5 f   59.446   1.0581  3540.63  125.794   0.0000   0.0000  3540.63  125.794  ?   ?    59.446   1.0581      ?      ? 
1 1 1  -13   14    6 o   30.464   0.7185  928.894   43.779   0.0000   0.0000  928.894   43.779  ?   ?    30.464   0.7185      ?      ? 
1 1 1  -13   14    7 o   29.900   0.7121  894.821   42.583   0.0000   0.0000  894.821   42.583  ?   ?    29.900   0.7121      ?      ? 
1 1 1  -13   14    8 o   39.755   0.7955  1582.27   63.252   0.0000   0.0000  1582.27   63.252  ?   ?    39.755   0.7955      ?      ? 
1 1 1  -13   14    9 o   55.930   0.9833  3133.95  109.994   0.0000   0.0000  3133.95  109.994  ?   ?    55.930   0.9833      ?      ? 
1 1 1  -13   14   10 o   20.854   0.6746  441.963   27.733  499.321   37.971  376.378   40.603   22.329   0.8503   19.379   1.0476 2.950283 1.349250 
1 1 1  -13   14   11 o   23.228   0.6633  540.514   30.768  539.555   42.341  541.588   44.788   23.208   0.9122   23.249   0.9632 -0.4128647E-01 1.326632 
1 1 1  -13   14   12 o   27.488   0.6043  767.770   30.341  784.434   36.378  729.677   55.000   27.995   0.6497   26.982   1.0192 1.012938 1.208680 
1 1 1  -13   14   13 o   63.953   0.9257  4042.35  111.394  3924.04  135.233  4292.04  196.459   62.559   1.0808   65.346   1.5032 -2.786911 1.851456 
1 1 1  -13   14   14 o   59.732   0.9117  3612.31  101.315  3665.78  123.046  3499.72  178.539   60.469   1.0174   58.994   1.5132 1.475376 1.823433 
1 1 1  -13   14   15 o   42.153   0.5691  1781.25   47.941  1832.04   67.124  1728.37   68.495   42.769   0.7847   41.537   0.8245 1.231087 1.138242 
1 1 1  -13   14   16 o   56.947   0.6973  3251.26   79.407  3255.42  111.507  3247.00  113.107   56.985   0.9784   56.909   0.9938 0.7598114E-01 1.394559 
1 1 1  -13   14   17 o   78.426   0.9058  6180.63  142.067  6141.95  200.142  6219.91  201.693   78.179   1.2800   78.673   1.2818 -0.4940567 1.811512 
1 1 1  -13   14   18 o   16.538   0.4344  274.229   14.328  278.898   19.653  268.930   20.934   16.690   0.5888   16.387   0.6388 0.3028202 0.8687052 
1 1 1  -13   14   19 o   28.298   0.4661  802.303   26.366  806.501   36.770  797.860   37.827   28.375   0.6479   28.221   0.6702 0.1540642 0.9321775 
1 1 1  -13   14   20 o   36.609   0.5222  1342.81   38.225  1306.39   53.481  1380.85   54.654   36.102   0.7407   37.117   0.7363 -1.015144 1.044372 
1 1 1  -13   14   21 o   21.444   0.5406  458.833   21.517  454.971   25.924  467.385   38.575   21.311   0.6082   21.578   0.8939 -0.2664795 1.081185 
1 1 1  -13   14   22 f   18.350   0.5292  326.625   18.136  308.221   21.743  368.698   32.875   17.538   0.6199   19.163   0.8578 -1.625034 1.058340 
1 1 1  -13   14   23 o   13.956   0.5802  197.553   14.782  200.536   17.688  190.643   26.918   14.144   0.6253   13.768   0.9776 0.3767061 1.160454 
1 1 1  -13   14   24 o   6.8730   0.8338   42.294   10.475   32.659   12.339   67.159   19.821   5.5909   1.1421   8.1552   1.2153 -2.564338 1.667696 
1 1 1  -13   14   25 o   22.916   0.5530  535.984   23.824  501.072   40.756  554.106   29.364   22.323   0.9128   23.509   0.6245 -1.185837 1.106033 
1 1 1  -13   14   26 o   23.873   0.5494  571.748   24.965  574.213   42.443  570.444   30.869   23.897   0.8880   23.849   0.6472 0.4768753E-01 1.098853 
1 1 1  -13   14   27 o   32.523   0.6256  1086.66   38.151  998.474   65.244  1132.48   47.028   31.460   1.0369   33.585   0.7001 -2.124706 1.251165 
1 1 1  -13   14   28 o   10.010   0.6391  103.588   11.920   92.971   20.489  109.020   14.656   9.5984   1.0673   10.421   0.7032 -0.8222141 1.278165 
1 1 1  -13   14   29 o   20.878   0.4529  437.864   18.885  411.762   26.746  463.817   26.670   20.255   0.6603   21.502   0.6202 -1.246855 0.9058456 
1 1 1  -13   14   30 f   26.664   0.4741  714.224   25.279  706.343   35.740  722.114   35.761   26.516   0.6739   26.812   0.6669 -0.2956619 0.9481021 
1 1 1  -13   14   31 o   21.882   0.4578  480.984   20.029  468.750   28.305  493.253   28.346   21.602   0.6551   22.162   0.6395 -0.5597572 0.9155456 
1 1 1  -13   14   32 o   7.2769   0.7449   53.778   10.736   54.983   14.320   52.232   16.222   7.3769   0.9706   7.1769   1.1301 0.2000070 1.489727 
1 1 1  -13   14   33 o   6.9062   0.7914   48.490   10.613   40.979   14.245   57.861   15.912   6.2533   1.1823   7.5591   1.0525 -1.305830 1.582881 
1 1 1  -13   14   34 o   21.823   0.6030  482.337   24.848  474.156   42.687  486.529   30.559   21.651   0.9858   21.994   0.6947 -0.3438950 1.205996 
1 1 1  -13   14   35 o   12.441   0.8134  158.279   20.130  172.624   28.029  142.999   28.928   13.040   1.0747   11.843   1.2214 1.197398 1.626890 
1 1 1  -13   14   36 o   31.401   0.7569  1001.92   47.485  945.201   66.855  1059.66   67.456   30.491   1.0963   32.310   1.0439 -1.818155 1.513795 
1 1 1  -13   14   37 o   12.478   0.7543  157.079   18.824  157.079   18.824   0.0000   0.0000   12.478   0.7543  ?   ?       ?      ? 
1 1 1  -13   14   38 o   27.395   0.7116  756.926   38.991  756.926   38.991   0.0000   0.0000   27.395   0.7116  ?   ?       ?      ? 
1 1 1  -13   14   39 o   5.5195   1.3902   32.772   15.338   32.772   15.338   0.0000   0.0000   5.5195   1.3902  ?   ?       ?      ? 
1 1 1  -13   14   40 o   16.819   0.5079  286.333   17.081  291.661   24.037  280.898   24.278   16.980   0.7078   16.658   0.7287 0.3219490 1.015855 
1 1 1  -13   14   41 o   4.2908   1.0127   17.486   10.517   10.037   14.310   26.236   15.510   3.6429   1.3987   4.9387   1.4649 -1.295829 2.025379 
1 1 1  -13   14   42 o   6.0416   0.9323   39.881   10.959   44.125   15.354   35.471   15.648   6.3977   1.2447   5.6855   1.3882 0.7122231 1.864538 
1 1 1  -13   14   43 o   18.224   0.5120  337.776   18.654  324.423   26.102  351.715   26.669   17.853   0.7310   18.595   0.7171 -0.7419395 1.024000 
1 1 1  -13   14   44 o   11.541   0.5943  136.721   13.708  129.832   19.164  143.939   19.616   11.239   0.8525   11.843   0.8281 -0.6039019 1.188552 
1 1 1  -13   14   45 o   8.7645   0.8795   77.149   14.177   69.902   16.708   95.782   26.793   8.1686   1.0227   9.3604   1.4312 -1.191705 1.759017 
1 1 1  -13   14   46 o   3.2266   1.0065   0.4321   11.450   1.6555   13.290  -3.0920   22.557   2.9506   1.2634   3.5027   1.5673 -0.5520983 2.013075 
1 1 1  -13   14   47 o   15.810   0.6698  257.323   19.514  247.049   23.268  281.684   35.830   15.446   0.7532   16.173   1.1077 -0.7277346 1.339509 
1 1 1  -13   14   48 o   3.7816   1.1422  -0.7116   13.166   29.342   27.968  -9.2680   14.923   4.9761   1.9430   2.5872   1.2013 2.388912 2.284349 
1 1 1  -13   14   49 o   5.4374   1.2061   39.742   14.237   30.866   29.124   42.529   16.320   4.9391   1.9658   5.9358   1.3978 -0.9966936 2.412148 
1 1 1  -13   15    1 o   9.3778   0.7919   88.050   14.853   0.0000   0.0000   88.050   14.853  ?   ?    9.3778   0.7919      ?      ? 
1 1 1  -13   15    2 o   34.962   0.7698  1223.71   53.824   0.0000   0.0000  1223.71   53.824  ?   ?    34.962   0.7698      ?      ? 
1 1 1  -13   15    3 o   15.974   0.6730  255.380   21.501   0.0000   0.0000  255.380   21.501  ?   ?    15.974   0.6730      ?      ? 
1 1 1  -13   15    4 o   7.8255   0.8421   61.323   13.179   0.0000   0.0000   61.323   13.179  ?   ?    7.8255   0.8421      ?      ? 
1 1 1  -13   15    5 o   37.412   0.7930  1401.38   59.335   0.0000   0.0000  1401.38   59.335  ?   ?    37.412   0.7930      ?      ? 
1 1 1  -13   15    6 o   10.529   0.7495  110.989   15.784   0.0000   0.0000  110.989   15.784  ?   ?    10.529   0.7495      ?      ? 
1 1 1  -13   15    7 o   31.928   0.7142  1020.50   45.606   0.0000   0.0000  1020.50   45.606  ?   ?    31.928   0.7142      ?      ? 
1 1 1  -13   15    8 f   31.124   0.6018  950.894   35.706  1033.09   61.601  909.303   43.819   32.110   0.9592   30.137   0.7270 1.972408 1.203575 
1 1 1  -13   15    9 o   46.881   0.7818  2209.51   67.868  2219.29   81.873  2188.03  121.339   47.071   0.8697   46.691   1.2994 0.3799896 1.563575 
1 1 1  -13   15   10 f   59.683   0.9132  3577.72  101.583  3581.96  123.128  3568.68  179.760   59.779   1.0299   59.588   1.5084 0.1911926 1.826409 
1 1 1  -13   15   11 o   30.614   0.6106  927.639   34.601  909.833   41.487  968.329   62.715   30.147   0.6881   31.081   1.0089 -0.9343967 1.221193 
1 1 1  -13   15   12 o   26.501   0.5948  707.236   28.809  712.773   34.431  694.308   52.608   26.684   0.6452   26.317   0.9995 0.3667488 1.189634 
1 1 1  -13   15   13 o   23.756   0.5938  583.023   25.368  607.940   30.274  524.282   46.481   24.645   0.6142   22.867   1.0163 1.777548 1.187516 
1 1 1  -13   15   14 o   42.332   0.5740  1795.08   48.583  1796.99   67.916  1793.08   69.526   42.356   0.8017   42.308   0.8217 0.4794312E-01 1.148003 
1 1 1  -13   15   15 o   26.407   0.4600  699.232   24.254  723.330   33.729  673.430   34.902   26.880   0.6274   25.934   0.6729 0.9459019 0.9200219 
1 1 1  -13   15   16 o   46.090   0.6000  2129.23   55.294  2116.60   77.391  2142.39   79.030   45.951   0.8421   46.228   0.8548 -0.2773666 1.199911 
1 1 1  -13   15   17 o   29.176   0.4713  852.981   27.481  859.463   38.171  846.006   39.595   29.293   0.6515   29.060   0.6813 0.2324448 0.9426681 
1 1 1  -13   15   18 o   26.417   0.4549  698.875   24.021  694.581   33.342  703.509   34.636   26.333   0.6331   26.501   0.6535 -0.1672935 0.9098508 
1 1 1  -13   15   19 o   55.535   0.6857  3097.12   76.157  3102.68  107.005  3091.40  108.414   55.587   0.9625   55.483   0.9770 0.1046219 1.371472 
1 1 1  -13   15   20 o   31.242   0.4854  978.222   30.320  973.885   42.296  982.808   43.486   31.171   0.6784   31.312   0.6944 -0.1407604 0.9708096 
1 1 1  -13   15   21 o   21.200   0.5517  453.000   21.517  456.197   25.842  445.776   38.851   21.337   0.6056   21.063   0.9222 0.2737293 1.103302 
1 1 1  -13   15   22 o   34.186   0.6217  1164.39   39.925  1146.03   48.543  1202.75   70.192   33.800   0.7181   34.572   1.0152 -0.7720528 1.243464 
1 1 1  -13   15   23 o   20.715   0.5473  423.386   21.034  411.417   25.218  450.753   38.131   20.257   0.6224   21.174   0.9004 -0.9164677 1.094628 
1 1 1  -13   15   24 o   20.970   0.5541  438.172   21.606  432.532   26.048  450.613   38.683   20.771   0.6270   21.170   0.9137 -0.3990345 1.108127 
1 1 1  -13   15   25 o   26.601   0.4647  710.114   24.708  729.841   34.741  689.924   35.146   26.976   0.6439   26.225   0.6701 0.7512455 0.9293243 
1 1 1  -13   15   26 o   31.120   0.6087  988.042   35.678  932.489   60.949  1017.00   44.005   30.412   1.0020   31.828   0.6913 -1.416121 1.217359 
1 1 1  -13   15   27 o   17.309   0.5411  298.308   17.758  309.554   30.673  292.638   21.779   17.540   0.8744   17.079   0.6376 0.4612751 1.082166 
1 1 1  -13   15   28 o   11.981   0.6109  144.778   14.074  143.150   23.297  145.713   17.661   11.918   0.9774   12.045   0.7332 -0.1267462 1.221823 
1 1 1  -13   15   29 o   19.581   0.4592  384.346   17.964  360.082   24.866  410.831   25.979   18.935   0.6566   20.227   0.6422 -1.292248 0.9184561 
1 1 1  -13   15   30 o   16.767   0.4697  281.747   15.731  265.792   21.659  299.559   22.884   16.266   0.6658   17.268   0.6626 -1.002695 0.9393197 
1 1 1  -13   15   31 o   35.805   0.6651  1292.56   44.496  1289.14   54.023  1299.77   78.465   35.793   0.7547   35.818   1.0953 -0.2450180E-01 1.330140 
1 1 1  -13   15   32 o   16.698   0.5947  276.300   18.321  269.023   21.879  293.375   33.515   16.361   0.6687   17.035   0.9837 -0.6747608 1.189426 
1 1 1  -13   15   33 o   15.377   0.7281  239.158   22.376  233.567   30.977  245.258   32.357   15.191   1.0196   15.563   1.0396 -0.3718395 1.456120 
1 1 1  -13   15   34 o   31.982   0.7544  1038.39   48.169  962.146   67.747  1116.34   68.500   30.779   1.1005   33.185   1.0321 -2.405489 1.508770 
1 1 1  -13   15   35 o   3.5870   1.0942  -2.6032   14.298  -8.5945   18.948   5.3203   21.790   3.1669   1.4252   4.0070   1.6606 -0.8400514 2.188308 
1 1 1  -13   15   36 o   28.703   0.7215  837.042   41.391  835.362   59.589  838.608   57.536   28.667   1.0393   28.739   1.0010 -0.7257462E-01 1.442996 
1 1 1  -13   15   37 o   35.846   0.6531  1276.42   44.749  1216.85   55.079  1392.08   76.754   34.706   0.7935   36.987   1.0376 -2.281609 1.306223 
1 1 1  -13   15   38 o   4.6457   1.0973   20.232   11.518   16.640   14.195   27.156   19.709   4.1530   1.4208   5.1383   1.6725 -0.9852962 2.194504 
1 1 1  -13   15   39 o   18.664   0.4932  352.284   18.395  364.609   25.824  339.587   26.210   19.000   0.6796   18.327   0.7151 0.6732216 0.9864747 
1 1 1  -13   15   40 o   2.7274   0.8656  -5.5322   9.7900  -4.2536   13.245  -7.0719   14.535   2.7173   1.2095   2.7374   1.2385 -0.2012014E-01 1.731138 
1 1 1  -13   15   41 o   5.4818   0.9935   32.960   10.979   36.266   15.304   29.453   15.761   5.7689   1.3503   5.1947   1.4576 0.5742083 1.986935 
1 1 1  -13   15   42 o   13.166   0.5476  176.435   14.408  167.944   19.989  185.616   20.785   12.835   0.7787   13.496   0.7700 -0.6612387 1.095118 
1 1 1  -13   15   43 o   16.288   0.5120  270.342   16.673  280.444   23.649  260.360   23.509   16.596   0.7125   15.981   0.7355 0.6146994 1.024058 
1 1 1  -13   15   44 o   23.189   0.5039  549.190   23.366  540.440   33.068  557.915   33.022   23.000   0.7189   23.378   0.7063 -0.3774681 1.007758 
1 1 1  -13   15   45 o   5.2935   1.1027   34.543   12.459   39.582   14.499   20.317   24.363   5.9549   1.2569   4.6321   1.8121 1.322792 2.205318 
1 1 1  -13   15   46 o   7.3767   1.0450   62.539   13.592   62.913   16.007   61.571   25.732   7.6897   1.0408   7.0638   1.8125 0.6259584 2.090053 
1 1 1  -13   15   47 o   4.9192   1.0918   27.989   14.583   47.602   18.738  -2.1438   23.225   6.3155   1.5049   3.5229   1.5823 2.792632 2.183654 
1 1 1  -13   15   48 o   15.136   0.7185  241.001   19.715  265.262   37.154  231.492   23.260   15.417   1.2049   14.856   0.7829 0.5617304 1.436936 
1 1 1  -13   16    1 o   35.009   0.7782  1227.29   54.492   0.0000   0.0000  1227.29   54.492  ?   ?    35.009   0.7782      ?      ? 
1 1 1  -13   16    2 o   30.288   0.7313  918.423   44.301   0.0000   0.0000  918.423   44.301  ?   ?    30.288   0.7313      ?      ? 
1 1 1  -13   16    3 o   50.102   0.7955  2480.98   75.599  2630.00  131.142  2406.81   92.519   51.192   1.2809   49.012   0.9438 2.180283 1.591074 
1 1 1  -13   16    4 o   22.133   0.5781  486.431   24.196  503.363   42.011  478.025   29.599   22.414   0.9371   21.853   0.6772 0.5613708 1.156237 
1 1 1  -13   16    5 o   49.667   0.8052  2471.08   75.477  2482.32  130.604  2465.44   92.484   49.728   1.3132   49.606   0.9322 0.1227150 1.610406 
1 1 1  -13   16    6 o   49.885   0.7912  2462.42   74.974  2600.09  129.545  2393.08   91.935   50.899   1.2726   48.871   0.9406 2.028183 1.582448 
1 1 1  -13   16    7 o   59.013   0.8861  3456.50   99.264  3616.56  171.397  3375.72  121.763   59.998   1.4283   58.028   1.0492 1.970127 1.772271 
1 1 1  -13   16    8 o   42.856   0.8509  1843.22   72.841  1848.99  100.664  1836.88  105.534   42.930   1.1724   42.782   1.2334 0.1482048 1.701711 
1 1 1  -13   16    9 o   49.015   0.9211  2414.52   90.159  2453.59  124.685  2371.69  130.522   49.437   1.2610   48.592   1.3430 0.8448067 1.842272 
1 1 1  -13   16   10 o   51.538   0.8384  2690.02   79.820  2730.54   96.368  2601.46  142.454   52.198   0.9231   50.878   1.4000 1.320122 1.676899 
1 1 1  -13   16   11 f   33.808   0.6647  1165.39   40.938  1195.18   49.043  1096.94   74.346   34.549   0.7098   33.066   1.1242 1.482674 1.329499 
1 1 1  -13   16   12 o   21.618   0.5883  481.696   22.899  500.807   27.324  436.609   41.970   22.368   0.6108   20.868   1.0056 1.500269 1.176585 
1 1 1  -13   16   13 o   27.622   0.6053  775.488   30.410  791.491   36.342  738.120   55.534   28.117   0.6463   27.128   1.0236 0.9889851 1.210531 
1 1 1  -13   16   14 o   16.961   0.4386  287.961   14.845  286.680   20.304  289.432   21.760   16.921   0.6000   17.001   0.6400 -0.7961845E-01 0.8772150 
1 1 1  -13   16   15 o   55.024   0.6821  3037.94   75.059  3010.87  105.225  3065.97  107.099   54.775   0.9605   55.272   0.9688 -0.4972725 1.364263 
1 1 1  -13   16   16 o   12.725   0.4508  162.385   11.400  163.991   15.320  160.392   17.064   12.797   0.5986   12.653   0.6743 0.1436090 0.9016759 
1 1 1  -13   16   17 o   12.170   0.4493  147.707   10.903  140.331   14.746  156.603   16.193   11.836   0.6229   12.503   0.6476 -0.6665974 0.8985299 
1 1 1  -13   16   18 o   33.493   0.5022  1125.23   33.606  1146.93   46.795  1102.12   48.293   33.828   0.6917   33.157   0.7282 0.6713486 1.004358 
1 1 1  -13   16   19 o   36.135   0.5197  1309.06   37.548  1294.42   52.362  1324.55   53.872   35.928   0.7287   36.342   0.7412 -0.4139328 1.039410 
1 1 1  -13   16   20 o   13.879   0.4448  192.544   12.331  182.013   16.922  204.469   18.006   13.476   0.6279   14.283   0.6303 -0.8070126 0.8896781 
1 1 1  -13   16   21 f   20.742   0.4349  430.572   18.019  402.216   24.991  461.276   26.005   20.031   0.6238   21.453   0.6061 -1.421734 0.8697625 
1 1 1  -13   16   22 o   21.758   0.5423  468.317   22.000  456.466   26.509  494.541   39.434   21.337   0.6212   22.179   0.8890 -0.8419895 1.084507 
1 1 1  -13   16   23 o   13.547   0.5836  185.749   14.346  187.738   17.074  180.973   26.457   13.684   0.6239   13.410   0.9865 0.2744427 1.167200 
1 1 1  -13   16   24 o   8.7947   0.7287   79.396   11.323   81.147   13.296   74.776   21.600   8.9905   0.7395   8.5988   1.2560 0.3916931 1.457472 
1 1 1  -13   16   25 o   20.072   0.5637  406.257   20.894  408.351   25.159  401.601   37.507   20.175   0.6235   19.968   0.9392 0.2078209 1.127312 
1 1 1  -13   16   26 o   26.369   0.5687  698.509   28.488  700.448   48.605  697.494   35.160   26.376   0.9214   26.363   0.6668 0.1282120E-01 1.137399 
1 1 1  -13   16   27 o   28.761   0.6867  834.198   39.431  845.717   54.426  821.473   57.205   28.977   0.9391   28.544   1.0020 0.4325180 1.373336 
1 1 1  -13   16   28 o   3.8173   1.0637   7.1786   11.839   2.1777   15.158   15.000   18.957   3.2869   1.3755   4.3477   1.6230 -1.060758 2.127455 
1 1 1  -13   16   29 o   11.596   0.7454  135.052   17.210  126.256   23.056  146.120   25.861   11.175   1.0316   12.016   1.0761 -0.8412075 1.490711 
1 1 1  -13   16   30 o   2.0035   0.9615 -16.0620   11.147 -16.0620   11.147   0.0000   0.0000   2.0035   0.9615  ?   ?       ?      ? 
1 1 1  -13   16   31 o   29.231   0.6934  859.059   40.540  859.059   40.540   0.0000   0.0000   29.231   0.6934  ?   ?       ?      ? 
1 1 1  -13   16   32 o   15.001   0.6303  229.500   17.222  233.064   20.584  221.185   31.441   15.226   0.6759   14.775   1.0640 0.4506388 1.260527 
1 1 1  -13   16   33 o   33.912   0.6743  1181.69   42.550  1110.93   74.270  1216.27   51.914   33.070   1.1229   34.753   0.7469 -1.683727 1.348633 
1 1 1  -13   16   34 o   6.5850   1.0384   47.554   13.199   37.178   21.867   53.501   16.554   5.9182   1.7351   7.2519   1.1414 -1.333702 2.076824 
1 1 1  -13   16   35 o   6.8314   1.0374   47.798   13.477   60.694   22.034   40.091   17.034   7.5393   1.5139   6.1235   1.4187 1.415788 2.074738 
1 1 1  -13   16   36 o   8.6869   0.8623   71.086   13.680   63.166   15.975   92.865   26.489   7.8834   1.0132   9.4904   1.3956 -1.606992 1.724567 
1 1 1  -13   16   37 o   18.377   0.5959  334.373   20.591  320.502   24.923  364.194   36.544   17.826   0.6991   18.929   0.9653 -1.103085 1.191845 
1 1 1  -13   16   38 o   30.082   0.6176  895.099   35.469  843.221   43.502  997.980   61.261   28.874   0.7533   31.291   0.9789 -2.416864 1.235189 
1 1 1  -13   16   39 o   4.7223   1.0366   23.552   10.827   24.893   15.002   22.094   15.643   4.8293   1.4426   4.6154   1.4890 0.2139816 2.073175 
1 1 1  -13   16   40 o   6.2807   0.8980   42.261   11.065   29.790   15.447   55.404   15.858   5.2306   1.4339   7.3308   1.0816 -2.100224 1.796093 
1 1 1  -13   16   41 o   5.5676   0.9546   33.647   10.639   25.584   14.576   42.841   15.565   4.8497   1.4151   6.2855   1.2816 -1.435791 1.909176 
1 1 1  -13   16   42 o   8.7657   0.6839   79.233   11.983   76.016   16.710   82.639   17.194   8.5808   0.9737   8.9506   0.9605 -0.3697805 1.367701 
1 1 1  -13   16   43 o   4.7228   1.0093   24.612   10.412   27.603   14.190   21.123   15.323   4.9878   1.3772   4.4577   1.4759 0.5301232 2.018614 
1 1 1  -13   16   44 o   11.159   0.5950  128.135   13.230  113.608   18.137  144.657   19.342   10.476   0.8657   11.843   0.8166 -1.367354 1.190049 
1 1 1  -13   16   45 o   7.6169   0.7600   61.872   11.570   62.645   16.152   61.057   16.581   7.6756   1.0522   7.5582   1.0969 0.1174021 1.519946 
1 1 1  -13   16   46 o   8.8549   0.8509   76.955   13.929   64.299   16.348  110.474   26.606   7.7491   1.0549   9.9607   1.3355 -2.211631 1.701889 
1 1 1  -13   16   47 o   3.6218   1.0842   7.3468   13.631   12.366   17.021  -1.6286   22.760   3.7616   1.5011   3.4819   1.5650 0.2797093 2.168480 
1 1 1  -13   16   48 o   4.0892   1.1288   18.157   13.242   0.8827   28.231   23.029   14.994   3.7987   1.7218   4.3796   1.4604 -0.5809448 2.257690 
1 1 1  -13   17    1 o   12.228   0.6303  147.555   14.450  156.324   25.659  143.482   17.487   12.486   1.0275   11.970   0.7304 0.5160780 1.260638 
1 1 1  -13   17    2 o   23.250   0.5969  538.833   25.989  549.124   45.827  533.955   31.553   23.405   0.9790   23.094   0.6832 0.3114185 1.193771 
1 1 1  -13   17    3 o   9.3086   0.6626   82.352   11.678  100.753   20.872   73.967   14.090   10.024   1.0411   8.5932   0.8198 1.430815 1.325158 
1 1 1  -13   17    4 o   25.898   0.5872  660.027   28.884  709.253   50.108  635.532   35.347   26.602   0.9418   25.194   0.7015 1.407984 1.174339 
1 1 1  -13   17    5 o   36.728   0.6698  1337.44   46.584  1396.95   80.828  1307.85   57.004   37.320   1.0829   36.136   0.7887 1.184616 1.339700 
1 1 1  -13   17    6 o   81.228   1.1639  6606.59  178.853  6758.49  309.241  6530.24  219.241   81.837   1.8894   80.619   1.3597 1.217796 2.327779 
1 1 1  -13   17    7 o   48.636   0.7592  2314.99   70.480  2561.99  121.705  2190.35   86.451   50.522   1.2045   46.750   0.9246 3.772079 1.518444 
1 1 1  -13   17    8 o   13.652   0.6022  180.351   15.203  170.818   18.083  203.332   28.076   13.062   0.6922   14.242   0.9857 -1.179968 1.204471 
1 1 1  -13   17    9 o   41.412   0.7301  1727.69   55.741  1740.36   67.056  1699.36  100.272   41.682   0.8044   41.143   1.2186 0.5393448 1.460132 
1 1 1  -13   17   10 o   50.344   0.8114  2540.05   75.777  2533.60   91.392  2554.24  135.546   50.276   0.9089   50.411   1.3444 -0.1349792 1.622804 
1 1 1  -13   17   11 o   33.877   0.6370  1129.90   39.863  1098.10   47.621  1204.35   72.864   33.111   0.7191   34.643   1.0516 -1.532681 1.274000 
1 1 1  -13   17   12 o   25.585   0.5951  663.162   27.584  672.880   32.826  639.811   50.886   25.921   0.6332   25.249   1.0077 0.6727505 1.190118 
1 1 1  -13   17   13 o   57.308   0.7065  3296.62   80.974  3278.38  113.602  3315.46  115.448   57.148   0.9939   57.468   1.0045 -0.3199539 1.413091 
1 1 1  -13   17   14 o   71.890   0.8502  5197.94  122.230  5179.25  171.814  5217.09  173.925   71.761   1.1971   72.019   1.2075 -0.2580948 1.700335 
1 1 1  -13   17   15 o   11.581   0.4682  134.416   10.826  135.378   14.915  133.346   15.739   11.625   0.6415   11.536   0.6821 0.8890057E-01 0.9364185 
1 1 1  -13   17   16 o   30.344   0.4807  922.821   29.149  925.009   40.412  920.448   42.083   30.383   0.6650   30.305   0.6943 0.7777023E-01 0.9614403 
1 1 1  -13   17   17 o   41.752   0.5644  1747.97   47.121  1696.34   65.819  1802.26   67.489   41.120   0.8003   42.385   0.7962 -1.264996 1.128894 
1 1 1  -13   17   18 o   9.4920   0.4959   91.082   9.3209   96.977   12.598   83.950   13.856   9.8364   0.6404   9.1477   0.7573 0.6886435 0.9917704 
1 1 1  -13   17   19 o   14.756   0.4470  222.818   12.912  260.810   17.688  179.478   18.892   16.135   0.5481   13.377   0.7062 2.758151 0.8939310 
1 1 1  -13   17   20 o   22.766   0.4450  519.162   20.238  510.787   27.849  528.533   29.459   22.573   0.6169   22.959   0.6416 -0.3864403 0.8900268 
1 1 1  -13   17   21 o   8.3156   0.5573   69.091   9.2111   66.524   12.263   72.416   13.953   8.1407   0.7532   8.4905   0.8217 -0.3498287 1.114659 
1 1 1  -13   17   22 o   45.520   0.7334  2073.92   62.825  2049.05   76.596  2125.03  109.822   45.159   0.8481   45.881   1.1968 -0.7218971 1.466828 
1 1 1  -13   17   23 o   4.8384   0.8971   28.057   9.4226   36.022   10.775   2.1638   19.428   5.9838   0.9003   3.6930   1.5520 2.290790 1.794198 
1 1 1  -13   17   24 o   22.771   0.5577  516.161   23.605  507.740   28.427  534.865   42.364   22.496   0.6318   23.046   0.9191 -0.5503483 1.115347 
1 1 1  -13   17   25 o   21.093   0.5779  457.600   22.310  474.234   26.907  421.001   39.912   21.744   0.6187   20.441   0.9762 1.302658 1.155797 
1 1 1  -13   17   26 o   31.737   0.6163  1004.95   36.665  989.101   44.494  1038.48   64.721   31.384   0.7089   32.090   1.0084 -0.7053089 1.232657 
1 1 1  -13   17   27 o   7.2290   0.9705   52.450   13.604   42.342   17.623   67.355   21.399   6.3215   1.4276   8.1366   1.3150 -1.815053 1.940961 
1 1 1  -13   17   28 f   15.358   0.6637  236.175   20.285  220.381   27.081  256.362   30.616   14.781   0.9161   15.935   0.9606 -1.154203 1.327414 
1 1 1  -13   17   29 o   20.619   0.5607  431.237   22.014  417.514   37.023  438.742   27.379   20.341   0.9100   20.897   0.6551 -0.5558643 1.121305 
1 1 1  -13   17   30 o   12.251   0.5170  150.736   12.650  146.813   17.343  155.195   18.491   12.082   0.7177   12.419   0.7445 -0.3373909 1.034089 
1 1 1  -13   17   31 o   13.201   0.5089  175.015   13.424  167.593   18.545  183.183   19.456   12.907   0.7184   13.494   0.7209 -0.5867233 1.017755 
1 1 1  -13   17   32 o   25.607   0.4836  659.544   24.743  621.455   34.764  698.648   35.224   24.854   0.6994   26.359   0.6681 -1.505333 0.9672191 
1 1 1  -13   17   33 o   15.185   0.6430  239.021   18.298  215.309   31.123  251.546   22.620   14.563   1.0685   15.807   0.7155 -1.243100 1.285968 
1 1 1  -13   17   34 o   20.016   0.6134  409.452   22.956  392.193   39.912  417.983   28.061   19.658   1.0152   20.375   0.6886 -0.7171135 1.226710 
1 1 1  -13   17   35 o   14.887   0.7603  228.231   22.277  183.905   31.702  271.471   31.311   13.414   1.1816   16.359   0.9570 -2.944347 1.520554 
1 1 1  -13   17   36 o   7.6663   1.1089   66.447   16.363   82.772   21.424   43.594   25.348   8.9885   1.1917   6.3441   1.8704 2.644405 2.217804 
1 1 1  -13   17   37 o   3.5203   1.0529  -1.2214   11.593  -6.2683   13.555   12.523   22.369   2.6725   1.2038   4.3680   1.7278 -1.695565 2.105814 
1 1 1  -13   17   38 o   5.7767   1.0005   35.359   11.508   27.540   15.287   45.587   17.484   5.0577   1.4413   6.4957   1.3879 -1.438042 2.000902 
1 1 1  -13   17   39 o   13.000   0.5596  172.159   14.483  176.925   19.725  166.585   21.333   13.207   0.7467   12.793   0.8338 0.4139748 1.119279 
1 1 1  -13   17   40 o   3.2950   0.9520   2.2288   10.410  -6.6685   14.111   12.851   15.418   2.6962   1.2201   3.8938   1.4617 -1.197608 1.904025 
1 1 1  -13   17   41 o   4.8545   0.9599   25.417   10.428   37.816   14.547   12.313   14.955   5.8929   1.2716   3.8161   1.4382 2.076787 1.919756 
1 1 1  -13   17   42 o   8.6812   0.6837   77.768   11.851   74.082   16.200   82.012   17.383   8.4635   0.9570   8.8989   0.9767 -0.4353361 1.367407 
1 1 1  -13   17   43 o   5.4303   0.8921   33.106   10.798   53.853   14.928   10.339   15.637   7.1712   1.0408   3.6894   1.4493 3.481781 1.784300 
1 1 1  -13   17   44 o   3.3760   0.9581   7.3632   9.9744   3.3453   13.911   11.614   14.309   3.1043   1.3094   3.6477   1.3991 -0.5433438 1.916198 
1 1 1  -13   17   45 o   12.729   0.5718  168.759   14.446  143.771   20.209  194.869   20.657   11.731   0.8613   13.727   0.7524 -1.996271 1.143690 
1 1 1  -13   17   46 o   12.273   0.7699  158.270   18.069  146.425   22.185  181.615   31.144   11.730   0.9456   12.815   1.2151 -1.084661 1.539719 
1 1 1  -13   17   47 o   18.583   0.6954  372.838   24.399  373.624   30.070  371.324   41.742   18.845   0.7978   18.322   1.1391 0.5231419 1.390747 
1 1 1  -13   18    1 o   54.899   0.8521  2978.75   88.565  3170.78  154.334  2884.47  108.143   56.165   1.3739   53.633   1.0082 2.532001 1.704159 
1 1 1  -13   18    2 o   50.539   0.8168  2539.36   77.898  2636.14  135.899  2492.00   95.065   51.221   1.3266   49.858   0.9534 1.362370 1.633640 
1 1 1  -13   18    3 o   37.875   0.6658  1395.14   48.015  1575.89   83.690  1306.45   58.623   39.637   1.0557   36.112   0.8117 3.524734 1.331669 
1 1 1  -13   18    4 o   63.782   0.9486  4050.28  114.577  4206.66  198.434  3972.06  140.334   64.648   1.5347   62.916   1.1153 1.731915 1.897158 
1 1 1  -13   18    5 o   4.6747   0.9231   23.492   8.8595   16.278   15.637   26.903   10.752   4.2677   1.4896   5.0817   1.0905 -0.8139682 1.846138 
1 1 1  -13   18    6 o   48.700   0.7830  2362.07   72.284  2437.60  124.762  2323.90   88.685   49.254   1.2665   48.146   0.9210 1.108391 1.565976 
1 1 1  -13   18    7 o   32.281   0.6800  1070.74   39.990  1110.23   48.064  981.914   72.085   33.293   0.7218   31.269   1.1526 2.023182 1.360014 
1 1 1  -13   18    8 o   3.6994   0.8259   10.308   8.7353   24.887   11.291 -11.4267   13.786   4.8801   1.1717   2.5187   1.1643 2.361378 1.651765 
1 1 1  -13   18    9 o   33.341   0.6594  1118.63   40.261  1123.85   48.151  1106.50   73.398   33.492   0.7188   33.189   1.1057 0.3027649 1.318868 
1 1 1  -13   18   10 o   48.670   0.7926  2371.98   71.556  2358.14   86.238  2402.59  128.207   48.487   0.8893   48.854   1.3121 -0.3672829 1.585113 
1 1 1  -13   18   11 o   48.237   0.7993  2353.50   71.050  2377.57   85.519  2299.83  127.660   48.686   0.8783   47.788   1.3357 0.8981781 1.598581 
1 1 1  -13   18   12 o   49.520   0.8077  2478.31   73.846  2499.53   88.976  2431.36  132.378   49.914   0.8913   49.125   1.3473 0.7882309 1.615474 
1 1 1  -13   18   13 o   62.414   0.7514  3914.51   93.790  3903.36  131.632  3926.01  133.671   62.326   1.0560   62.502   1.0693 -0.1767120 1.502864 
1 1 1  -13   18   14 o   46.066   0.6054  2130.45   55.740  2168.74   77.893  2090.27   79.797   46.493   0.8377   45.638   0.8742 0.8555756 1.210787 
1 1 1  -13   18   15 o   19.467   0.4372  381.735   16.928  406.884   23.271  353.473   24.670   20.154   0.5773   18.780   0.6568 1.374048 0.8744752 
1 1 1  -13   18   16 o   22.441   0.4434  505.566   19.823  515.183   27.008  494.335   29.186   22.675   0.5955   22.207   0.6571 0.4683170 0.8868393 
1 1 1  -13   18   17 o   16.656   0.4326  277.307   14.344  270.744   19.287  285.430   21.457   16.438   0.5867   16.874   0.6358 -0.4369316 0.8651102 
1 1 1  -13   18   18 o   5.4026   0.7547   29.689   7.7204   26.891   9.8479   34.151   12.436   5.0819   1.0045   5.7233   1.1266 -0.6413541 1.509374 
1 1 1  -13   18   19 o   9.0552   0.6679   81.564   10.750   80.491   12.553   84.518   20.820   8.9569   0.7008   9.1536   1.1373 -0.1967278 1.335829 
1 1 1  -13   18   20 o   15.107   0.5545  228.311   15.213  227.163   18.045  231.132   28.289   15.054   0.5993   15.160   0.9330 -0.1055479 1.108931 
1 1 1  -13   18   21 o   26.466   0.5510  676.302   27.466  627.934   33.104  783.162   49.204   25.021   0.6615   27.911   0.8815 -2.889656 1.102074 
1 1 1  -13   18   22 o   29.714   0.5869  873.739   32.760  848.281   39.711  927.977   57.963   29.072   0.6830   30.355   0.9548 -1.282579 1.173881 
1 1 1  -13   18   23 o   13.529   0.5687  177.876   14.189  168.828   16.851  199.928   26.306   12.970   0.6496   14.088   0.9337 -1.117590 1.137392 
1 1 1  -13   18   24 o   28.661   0.5836  810.274   31.383  782.503   37.955  870.299   55.800   27.923   0.6796   29.398   0.9490 -1.475071 1.167295 
1 1 1  -13   18   25 o   31.328   0.6085  972.617   35.777  945.021   43.341  1031.65   63.387   30.674   0.7065   31.981   0.9910 -1.307386 1.217039 
1 1 1  -13   18   26 o   15.684   0.5764  244.370   16.707  239.249   20.001  256.188   30.386   15.435   0.6479   15.933   0.9536 -0.4979057 1.152850 
1 1 1  -13   18   27 o   23.056   0.5665  546.724   24.665  498.280   41.491  573.201   30.674   22.221   0.9336   23.890   0.6420 -1.668938 1.133015 
1 1 1  -13   18   28 o   14.955   0.5607  225.752   16.106  223.144   26.722  227.239   20.184   14.873   0.8984   15.037   0.6711 -0.1649446 1.121371 
1 1 1  -13   18   29 o   22.248   0.5757  508.742   24.286  465.353   40.551  533.010   30.327   21.465   0.9446   23.031   0.6584 -1.566124 1.151394 
1 1 1  -13   18   30 o   15.624   0.5704  243.694   17.195  254.453   28.612  237.612   21.513   15.877   0.9011   15.371   0.6998 0.5059748 1.140867 
1 1 1  -13   18   31 o   12.973   0.5150  169.102   13.341  156.287   18.481  183.047   19.278   12.459   0.7416   13.487   0.7147 -1.027769 1.029950 
1 1 1  -13   18   32 o   27.589   0.6332  785.559   32.311  724.937   56.730  814.668   39.310   26.726   1.0613   28.452   0.6908 -1.726812 1.266356 
1 1 1  -13   18   33 o   18.125   0.6139  338.000   20.713  315.130   36.038  349.282   25.311   17.621   1.0226   18.628   0.6794 -1.006845 1.227705 
1 1 1  -13   18   34 o   5.8840   1.0917   36.351   12.729   41.381   20.665   33.276   16.158   6.1929   1.6418   5.5751   1.4392 0.6177244 2.183360 
1 1 1  -13   18   35 f   22.655   0.5868  516.143   25.175  509.697   30.894  528.884   43.434   22.487   0.6869   22.823   0.9515 -0.3362522 1.173582 
1 1 1  -13   18   36 o   20.802   0.5871  426.814   23.165  403.794   28.222  474.349   40.555   20.001   0.7055   21.602   0.9387 -1.600332 1.174246 
1 1 1  -13   18   37 o   19.847   0.6082  401.138   22.625  402.488   27.597  398.371   39.511   19.955   0.6915   19.739   1.0009 0.2167664 1.216495 
1 1 1  -13   18   38 o   8.3944   0.7370   73.791   12.089   81.454   16.071   63.805   18.345   8.9347   0.8994   7.8542   1.1679 1.080564 1.474049 
1 1 1  -13   18   39 o   7.1906   0.8127   53.273   11.591   50.803   15.299   56.601   17.760   7.0092   1.0913   7.3719   1.2045 -0.3627048 1.625412 
1 1 1  -13   18   40 o   6.5030   0.8997   44.176   11.409   35.076   15.036   56.525   17.516   5.6538   1.3487   7.3523   1.1912 -1.698579 1.799387 
1 1 1  -13   18   41 o   6.0907   0.9375   41.453   11.260   49.220   15.008   31.449   17.033   6.8697   1.0923   5.3117   1.5239 1.558019 1.874945 
1 1 1  -13   18   42 o   10.683   0.6079  117.337   12.966  108.325   17.891  127.306   18.818   10.247   0.8730   11.119   0.8462 -0.8718615 1.215794 
1 1 1  -13   18   43 o   10.068   0.6315  106.050   12.642  116.106   17.631   95.409   18.136   10.588   0.8326   9.5484   0.9497 1.039424 1.262973 
1 1 1  -13   18   44 o   7.9548   0.7315   67.164   11.629   63.744   16.197   70.803   16.706   7.7406   1.0462   8.1689   1.0225 -0.4283099 1.462930 
1 1 1  -13   18   45 o   2.9892   0.9076   1.9465   9.7499   0.9791   13.574   2.9777   14.014   2.9169   1.2631   3.0615   1.3037 -0.1446564 1.815229 
1 1 1  -13   18   46 o   16.335   0.7363  298.293   22.265  318.359   27.513  260.221   37.898   17.427   0.7894   15.244   1.2430 2.182580 1.472519 
1 1 1  -13   18   47 o   12.354   0.7698  170.886   18.073  176.115   22.654  161.733   29.972   12.823   0.8834   11.886   1.2609 0.9371443 1.539519 
1 1 1  -13   19    1 f   40.497   0.7175  1626.87   54.787  1704.97   95.945  1589.08   66.738   41.184   1.1648   39.810   0.8382 1.374416 1.435079 
1 1 1  -13   19    2 o   38.540   0.7085  1490.17   51.150  1493.50   89.753  1488.57   62.248   38.546   1.1642   38.534   0.8077 0.1192093E-01 1.416980 
1 1 1  -13   19    3 o   16.765   0.5816  284.341   18.196  274.622   31.861  289.046   22.166   16.542   0.9630   16.987   0.6524 -0.4452076 1.163226 
1 1 1  -13   19    4 o   23.962   0.5912  578.033   26.601  569.002   46.263  582.493   32.513   23.810   0.9715   24.114   0.6742 -0.3033791 1.182492 
1 1 1  -13   19    5 o   28.822   0.6116  826.897   33.281  851.909   57.903  814.558   40.670   29.131   0.9938   28.512   0.7132 0.6192608 1.223255 
1 1 1  -13   19    6 o   27.941   0.7239  787.922   40.209  831.352   54.954  737.881   58.989   28.782   0.9547   27.101   1.0883 1.680721 1.447703 
1 1 1  -13   19    7 o   8.4482   0.8064   71.908   13.571   79.425   19.230   64.449   19.155   8.8913   1.0814   8.0051   1.1964 0.8861952 1.612742 
1 1 1  -13   19    8 o   31.053   0.7487  976.017   46.118  1047.91   62.919  892.552   67.795   32.309   0.9737   29.797   1.1376 2.511919 1.497429 
1 1 1  -13   19    9 o   27.694   0.7145  777.482   39.156  836.026   53.008  707.172   58.092   28.863   0.9183   26.526   1.0950 2.337101 1.429076 
1 1 1  -13   19   10 o   46.843   0.7847  2215.42   67.876  2230.59   81.760  2181.77  121.754   47.151   0.8670   46.535   1.3082 0.6166496 1.569426 
1 1 1  -13   19   11 o   35.420   0.6947  1292.83   44.548  1340.88   53.322  1181.79   81.057   36.573   0.7290   34.266   1.1828 2.306828 1.389368 
1 1 1  -13   19   12 o   13.672   0.4677  186.996   12.770  181.427   17.501  193.338   18.676   13.455   0.6503   13.889   0.6723 -0.4336824 0.9353954 
1 1 1  -13   19   13 o   57.581   0.7077  3332.29   81.483  3273.83  114.050  3393.24  116.456   57.066   0.9993   58.096   1.0023 -1.030418 1.415313 
1 1 1  -13   19   14 o   12.651   0.4609  160.058   11.602  156.913   15.570  163.985   17.396   12.513   0.6221   12.789   0.6801 -0.2761173 0.9217643 
1 1 1  -13   19   15 o   15.275   0.5455  241.404   15.134  252.516   18.199  216.490   27.248   15.875   0.5732   14.676   0.9283 1.199356 1.091033 
1 1 1  -13   19   16 o   14.959   0.5382  227.831   14.626  232.529   17.467  216.805   26.757   15.233   0.5733   14.686   0.9110 0.5473881 1.076395 
1 1 1  -13   19   17 o   22.548   0.5406  513.050   22.554  517.421   27.218  503.474   40.288   22.720   0.5990   22.377   0.9002 0.3421001 1.081282 
1 1 1  -13   19   18 o   10.985   0.5656  110.909   11.382   97.564   13.301  147.399   21.995   9.8626   0.6743   12.108   0.9083 -2.245124 1.131239 
1 1 1  -13   19   19 o   17.846   0.5290  315.733   17.527  309.293   21.064  330.225   31.599   17.566   0.5996   18.126   0.8717 -0.5604763 1.057963 
1 1 1  -13   19   20 o   10.056   0.6294  103.742   11.255  106.297   13.274   97.207   21.228   10.294   0.6447   9.8169   1.0812 0.4773273 1.258845 
1 1 1  -13   19   21 o   24.885   0.5598  616.386   25.916  606.118   31.231  639.094   46.444   24.578   0.6353   25.192   0.9218 -0.6134777 1.119543 
1 1 1  -13   19   22 o   19.132   0.4464  366.693   17.056  358.106   23.382  376.458   24.936   18.894   0.6188   19.370   0.6437 -0.4755898 0.8928617 
1 1 1  -13   19   23 o   31.165   0.4940  974.618   30.782  955.857   43.004  994.332   44.082   30.858   0.6968   31.473   0.7003 -0.6143246 0.9879181 
1 1 1  -13   19   24 o   21.940   0.5662  482.577   22.934  479.849   27.535  488.756   41.441   21.865   0.6297   22.016   0.9412 -0.1513710 1.132381 
1 1 1  -13   19   25 o   15.129   0.6027  233.977   16.401  238.585   19.456  222.661   30.486   15.415   0.6311   14.843   1.0270 0.5723763 1.205367 
1 1 1  -13   19   26 o   23.517   0.5667  545.990   24.873  527.619   29.946  586.863   44.666   22.918   0.6533   24.116   0.9261 -1.197863 1.133324 
1 1 1  -13   19   27 o   17.726   0.5867  314.897   19.079  312.369   22.783  320.833   34.908   17.634   0.6460   17.818   0.9796 -0.1846237 1.173398 
1 1 1  -13   19   28 o   4.3243   1.0213   16.593   10.070   24.577   17.065   12.327   12.474   4.9156   1.5520   3.7330   1.3280 1.182629 2.042633 
1 1 1  -13   19   29 o   8.5800   0.8490   76.839   13.792   56.232   19.330   98.209   19.684   7.3068   1.3731   9.8531   0.9989 -2.546267 1.698018 
1 1 1  -13   19   30 o   9.4985   0.8432   91.941   15.656   68.158   21.486  118.859   22.859   8.1689   1.3151   10.828   1.0555 -2.659046 1.686305 
1 1 1  -13   19   31 o   28.927   0.5004  842.044   28.929  800.765   40.536  884.887   41.297   28.201   0.7187   29.652   0.6964 -1.450491 1.000719 
1 1 1  -13   19   32 o   26.385   0.6193  709.558   30.492  687.320   53.372  720.334   37.152   26.023   1.0255   26.747   0.6945 -0.7244701 1.238516 
1 1 1  -13   19   33 o   14.315   0.6383  206.852   17.157  209.530   30.018  205.553   20.908   14.353   1.0457   14.277   0.7322 0.7561111E-01 1.276572 
1 1 1  -13   19   34 o   19.992   0.6892  406.460   27.471  400.404   40.284  411.723   37.559   19.839   1.0153   20.144   0.9322 -0.3054085 1.378358 
1 1 1  -13   19   35 o   4.3820   1.1116   16.640   11.589   14.896   13.850   20.716   21.166   3.9961   1.4015   4.7678   1.7259 -0.7716737 2.223262 
1 1 1  -13   19   36 o   4.6052   1.1346   20.525   12.041   21.464   14.138   18.044   22.981   4.5320   1.4098   4.6784   1.7781 -0.1464486 2.269189 
1 1 1  -13   19   37 o   17.436   0.6115  306.086   20.093  299.146   24.484  320.401   35.164   17.188   0.7122   17.684   0.9942 -0.4962997 1.223011 
1 1 1  -13   19   38 o   11.219   0.6119  127.923   13.694  121.044   18.576  136.110   20.266   10.893   0.8527   11.544   0.8778 -0.6512508 1.223725 
1 1 1  -13   19   39 o   10.437   0.6232  110.440   12.938   97.307   17.346  126.909   19.425   9.7426   0.8902   11.132   0.8725 -1.389046 1.246491 
1 1 1  -13   19   40 o   7.1472   0.8504   55.482   11.563   61.024   15.312   48.127   17.639   7.6793   0.9970   6.6152   1.3780 1.064138 1.700803 
1 1 1  -13   19   41 o   3.6451   0.9984   10.065   10.348   7.3298   13.822   13.552   15.607   3.3792   1.3512   3.9110   1.4702 -0.5318193 1.996811 
1 1 1  -13   19   42 o   10.633   0.6309  116.660   13.329   99.467   18.166  136.706   19.616   9.7728   0.9294   11.493   0.8534 -1.720245 1.261787 
1 1 1  -13   19   43 o   10.426   0.6255  113.250   13.016  103.880   17.939  123.667   18.915   9.9636   0.9002   10.888   0.8686 -0.9242945 1.250975 
1 1 1  -13   19   44 o   7.5732   0.7981   63.724   11.465   76.647   15.902   49.737   16.544   8.5229   0.9329   6.6236   1.2953 1.899241 1.596262 
1 1 1  -13   19   45 o   3.7264   1.0237   12.684   11.279   4.3332   17.951   18.130   14.498   3.4016   1.4627   4.0511   1.4327 -0.6495595 2.047487 
1 1 1  -13   19   46 o   8.8820   0.7672   88.159   13.295   79.582   20.437   94.453   17.506   8.3952   1.2171   9.3688   0.9343 -0.9735556 1.534382 
1 1 1  -13   20    1 o   17.016   0.5763  282.696   18.428  312.621   32.864  268.972   22.256   17.647   0.9311   16.384   0.6792 1.263680 1.152544 
1 1 1  -13   20    2 o   14.444   0.5685  199.434   15.486  238.447   27.818  181.914   18.642   15.414   0.9024   13.473   0.6918 1.940773 1.137032 
1 1 1  -13   20    3 f   5.3065   0.8972   30.450   9.1183   23.106   16.483   33.689   10.946   4.8201   1.5256   5.7929   0.9448 -0.9727545 1.794475 
1 1 1  -13   20    4 o   45.751   0.7676  2096.98   66.233  2125.76  115.002  2082.70   81.019   45.946   1.2515   45.556   0.8892 0.3895912 1.535226 
1 1 1  -13   20    5 o   25.020   0.7177  637.183   35.442  716.028   48.570  547.390   51.833   26.709   0.9093   23.331   1.1108 3.377434 1.435490 
1 1 1  -13   20    6 o   48.996   0.9487  2430.63   92.575  2594.66  128.296  2252.45  133.714   50.751   1.2640   47.242   1.4152 3.508934 1.897483 
1 1 1  -13   20    7 o   27.818   0.7243  778.714   40.079  787.813   54.108  767.653   59.657   28.006   0.9660   27.630   1.0796 0.3758278 1.448671 
1 1 1  -13   20    8 o   18.624   0.6649  346.934   24.628  335.553   32.909  361.420   37.129   18.281   0.9001   18.966   0.9788 -0.6846447 1.329741 
1 1 1  -13   20    9 f   26.729   0.6947  712.334   36.907  669.828   49.028  767.921   56.067   25.821   0.9494   27.638   1.0143 -1.816999 1.389304 
1 1 1  -13   20   10 o   26.764   0.6847  714.125   36.431  669.611   48.424  772.182   55.301   25.815   0.9379   27.713   0.9977 -1.898079 1.369351 
1 1 1  -13   20   11 o   18.705   0.5992  353.478   22.257  395.446   31.160  309.758   31.804   19.851   0.7848   17.559   0.9056 2.292049 1.198380 
1 1 1  -13   20   12 o   36.479   0.7319  1339.48   53.383  1359.85   75.016  1318.58   75.982   36.763   1.0203   36.195   1.0496 0.5685654 1.463785 
1 1 1  -13   20   13 o   5.5980   0.9541   31.887   10.520   25.345   13.724   41.206   16.381   4.9293   1.3516   6.2667   1.3471 -1.337438 1.908290 
1 1 1  -13   20   14 o   17.502   0.5899  307.776   20.599  308.714   28.185  306.702   30.180   17.533   0.8038   17.470   0.8638 0.6288910E-01 1.179876 
1 1 1  -13   20   15 o   13.250   0.5680  184.066   13.604  196.101   16.403  157.550   24.348   13.987   0.5864   12.512   0.9730 1.475388 1.136004 
1 1 1  -13   20   16 o   8.7971   0.6508   77.787   10.309   77.742   12.171   77.901   19.392   8.8033   0.6913   8.7909   1.1029 0.1235771E-01 1.301650 
1 1 1  -13   20   17 f   25.606   0.5554  656.745   26.626  653.802   32.359  662.915   46.855   25.535   0.6336   25.676   0.9124 -0.1404896 1.110855 
1 1 1  -13   20   18 o   39.139   0.5474  1537.42   42.830  1494.25   59.605  1583.51   61.584   38.571   0.7727   39.706   0.7755 -1.134613 1.094714 
1 1 1  -13   20   19 o   11.451   0.4770  133.890   10.712  147.026   14.290  117.039   16.185   12.108   0.5901   10.794   0.7497 1.314459 0.9540883 
1 1 1  -13   20   20 o   15.429   0.4465  237.575   13.739  221.597   18.597  256.777   20.387   14.862   0.6257   15.997   0.6372 -1.135271 0.8930226 
1 1 1  -13   20   21 o   7.0631   0.6241   50.656   8.6748   53.175   11.467   47.285   13.264   7.2746   0.7882   6.8516   0.9680 0.4230752 1.248270 
1 1 1  -13   20   22 o   18.106   0.4494  329.529   16.230  337.865   22.321  320.178   23.642   18.352   0.6081   17.860   0.6619 0.4920082 0.8988296 
1 1 1  -13   20   23 o   19.386   0.4463  376.905   17.292  364.847   23.970  389.991   24.970   19.063   0.6287   19.709   0.6335 -0.6453400 0.8925036 
1 1 1  -13   20   24 o   26.777   0.5829  715.248   29.176  703.248   35.310  741.074   51.801   26.459   0.6673   27.096   0.9559 -0.6375599 1.165743 
1 1 1  -13   20   25 o   21.526   0.5667  462.688   22.694  456.132   27.367  477.123   40.608   21.310   0.6421   21.741   0.9339 -0.4313183 1.133330 
1 1 1  -13   20   26 o   16.093   0.5819  258.209   17.254  254.026   20.632  267.940   31.466   15.901   0.6487   16.285   0.9661 -0.3839293 1.163707 
1 1 1  -13   20   27 o   38.694   0.6790  1496.91   49.381  1466.86   60.029  1559.81   86.848   38.166   0.7864   39.223   1.1071 -1.056633 1.358002 
1 1 1  -13   20   28 o   33.143   0.6413  1133.47   39.935  1034.23   67.855  1186.06   49.395   31.950   1.0619   34.336   0.7193 -2.385878 1.282585 
1 1 1  -13   20   29 o   14.471   0.5961  214.540   16.422  200.146   27.338  222.666   20.541   14.064   0.9719   14.877   0.6903 -0.8135481 1.192149 
1 1 1  -13   20   30 o   26.492   0.5919  714.596   29.842  687.612   50.154  729.385   37.130   26.063   0.9622   26.922   0.6896 -0.8596172 1.183761 
1 1 1  -13   20   31 o   4.1972   1.4713   16.303   15.263   0.0000   0.0000   16.303   15.263  ?   ?    4.1972   1.4713      ?      ? 
1 1 1  -13   20   32 o   21.070   0.5951  446.424   23.512  455.927   41.341  441.880   28.585   21.195   0.9752   20.945   0.6824 0.2505417 1.190274 
1 1 1  -13   20   33 o   23.748   0.6180  577.235   27.279  554.415   47.985  588.131   33.159   23.339   1.0280   24.156   0.6864 -0.8164768 1.236056 
1 1 1  -13   20   34 o   3.1344   0.9663  -1.1878   10.717   0.2170   12.893  -4.3284   19.278   2.9216   1.2475   3.3472   1.4759 -0.4256172 1.932509 
1 1 1  -13   20   35 f   14.483   0.6046  209.556   16.717  201.591   20.584  224.991   28.654   14.117   0.7290   14.850   0.9648 -0.7331514 1.209265 
1 1 1  -13   20   36 o   13.684   0.6249  185.323   16.244  174.084   19.803  208.443   28.403   13.102   0.7557   14.265   0.9956 -1.162315 1.249894 
1 1 1  -13   20   37 o   11.352   0.5869  131.200   13.272  130.431   17.973  132.121   19.682   11.324   0.7936   11.379   0.8648 -0.5514908E-01 1.173761 
1 1 1  -13   20   38 o   9.3700   0.6818   89.454   12.666   74.519   17.082  107.691   18.877   8.4985   1.0050   10.242   0.9216 -1.743015 1.363590 
1 1 1  -13   20   39 o   7.1739   0.8534   53.813   11.770   41.053   15.663   70.369   17.841   6.1234   1.3179   8.2243   1.0846 -2.100882 1.706862 
1 1 1  -13   20   40 o   23.150   0.5059  546.451   23.420  530.816   32.832  562.647   33.417   22.810   0.7197   23.489   0.7113 -0.6793346 1.011883 
1 1 1  -13   20   41 o   3.5924   0.9525   9.0615   10.322   20.001   13.725  -5.1784   15.659   4.3012   1.3955   2.8837   1.2969 1.417505 1.905054 
1 1 1  -13   20   42 o   9.1979   0.6762   90.772   12.137  101.590   16.223   77.022   18.291   9.8930   0.8199   8.5027   1.0756 1.390327 1.352488 
1 1 1  -13   20   43 o   5.5275   0.9950   35.503   10.989   36.073   14.716   34.784   16.521   5.6108   1.3314   5.4443   1.4789 0.1664634 1.989927 
1 1 1  -13   20   44 o   9.9447   0.6597  106.249   12.950  115.572   17.553   95.116   19.182   10.486   0.8370   9.4030   1.0200 1.083251 1.319422 
1 1 1  -13   20   45 o   8.7470   0.7587   83.071   13.185   97.317   19.545   71.173   17.862   9.4571   1.0333   8.0369   1.1112 1.420213 1.517432 
1 1 1  -13   21    1 o   19.845   0.5911  395.951   21.727  393.682   38.858  396.983   26.207   19.789   0.9818   19.901   0.6584 -0.1117535 1.182156 
1 1 1  -13   21    2 o   13.104   0.6298  178.571   15.122  156.607   26.628  189.027   18.372   12.475   1.0672   13.732   0.6690 -1.256519 1.259573 
1 1 1  -13   21    3 o   14.973   0.5630  220.641   15.986  238.443   27.855  211.898   19.521   15.407   0.9040   14.539   0.6713 0.8682823 1.126007 
1 1 1  -13   21    4 o   25.758   0.5924  665.479   28.722  667.710   49.945  664.376   35.108   25.773   0.9689   25.742   0.6819 0.3068352E-01 1.184845 
1 1 1  -13   21    5 o   7.1736   0.8754   48.324   10.757   43.901   12.314   62.577   22.104   6.6097   0.9315   7.7375   1.4824 -1.127780 1.750749 
1 1 1  -13   21    6 o   20.961   0.6610  440.443   27.708  440.443   27.708   0.0000   0.0000   20.961   0.6610  ?   ?       ?      ? 
1 1 1  -13   21    7 o   37.195   0.7737  1388.26   57.558  1388.26   57.558   0.0000   0.0000   37.195   0.7737  ?   ?       ?      ? 
1 1 1  -13   21    8 o   13.233   0.6673  175.576   17.660  175.576   17.660   0.0000   0.0000   13.233   0.6673  ?   ?       ?      ? 
1 1 1  -13   21    9 o   9.7750   0.7795   95.906   15.240   95.906   15.240   0.0000   0.0000   9.7750   0.7795  ?   ?       ?      ? 
1 1 1  -13   21   10 o   8.3648   0.7724   70.235   12.923   70.235   12.923   0.0000   0.0000   8.3648   0.7724  ?   ?       ?      ? 
1 1 1  -13   21   11 o   23.026   0.5390  533.430   23.504  535.995   28.957  528.477   40.237   23.122   0.6262   22.931   0.8774 0.1911068 1.077909 
1 1 1  -13   21   12 o   13.247   0.6142  177.315   16.146  185.154   21.818  167.825   24.006   13.578   0.8034   12.917   0.9292 0.6604404 1.228398 
1 1 1  -13   21   13 o   6.2060   0.7861   40.816   9.2884   31.477   13.864   48.423   12.512   5.4721   1.2881   6.9399   0.9014 -1.467801 1.572218 
1 1 1  -13   21   14 o   19.451   0.6370  381.129   24.324  384.387   31.594  376.386   38.116   19.564   0.8074   19.339   0.9855 0.2248745 1.274013 
1 1 1  -13   21   15 o   19.737   0.6150  386.051   23.939  360.824   30.963  423.538   37.744   18.952   0.8169   20.521   0.9197 -1.568613 1.230057 
1 1 1  -13   21   16 o   13.137   0.5213  174.665   13.464  165.163   20.734  181.594   17.706   12.820   0.8086   13.454   0.6580 -0.6336155 1.042524 
1 1 1  -13   21   17 o   20.972   0.5236  441.432   21.361  443.230   34.497  440.315   27.205   20.995   0.8215   20.948   0.6493 0.4764366E-01 1.047181 
1 1 1  -13   21   18 o   16.783   0.5198  283.569   17.070  279.955   27.007  285.972   22.028   16.686   0.8093   16.881   0.6525 -0.1945496 1.039526 
1 1 1  -13   21   19 o   34.523   0.6411  1221.63   41.897  1127.94   70.411  1272.98   52.130   33.441   1.0528   35.605   0.7321 -2.163849 1.282289 
1 1 1  -13   21   20 o   9.5208   0.5378   90.553   10.181   77.707   13.884  105.495   14.973   8.7928   0.7895   10.249   0.7305 -1.455951 1.075594 
1 1 1  -13   21   21 o   12.207   0.4935  149.489   12.034  145.242   16.535  154.271   17.547   12.024   0.6876   12.391   0.7081 -0.3663893 0.9869900 
1 1 1  -13   21   22 o   21.989   0.4553  485.288   20.016  476.979   27.849  494.169   28.789   21.795   0.6389   22.183   0.6489 -0.3878117 0.9106357 
1 1 1  -13   21   23 o   15.920   0.4625  254.712   14.719  260.724   20.670  248.528   20.964   16.112   0.6415   15.728   0.6664 0.3840494 0.9249887 
1 1 1  -13   21   24 o   19.498   0.4560  381.490   17.769  363.067   24.705  401.231   25.575   19.011   0.6498   19.986   0.6398 -0.9755745 0.9119100 
1 1 1  -13   21   25 f   19.111   0.5624  363.083   19.863  355.663   23.785  380.187   36.110   18.817   0.6320   19.405   0.9304 -0.5878201 1.124775 
1 1 1  -13   21   26 o   12.646   0.6346  163.605   14.400  166.519   17.049  156.350   26.899   12.872   0.6623   12.421   1.0828 0.4511232 1.269279 
1 1 1  -13   21   27 o   16.730   0.5883  280.155   18.154  276.982   21.753  287.435   32.952   16.601   0.6552   16.859   0.9773 -0.2581825 1.176601 
1 1 1  -13   21   28 o   16.787   0.5969  278.252   18.402  269.320   21.871  299.900   34.048   16.364   0.6683   17.209   0.9892 -0.8453712 1.193799 
1 1 1  -13   21   29 o   27.949   0.5954  796.456   31.560  762.774   53.351  814.587   39.144   27.446   0.9719   28.451   0.6879 -1.005301 1.190737 
1 1 1  -13   21   30 o   20.512   0.5613  426.154   22.016  419.344   36.843  429.936   27.458   20.356   0.9050   20.668   0.6643 -0.3123112 1.122596 
1 1 1  -13   21   31 o   29.542   0.7193  879.834   42.500   0.0000   0.0000  879.834   42.500  ?   ?    29.542   0.7193      ?      ? 
1 1 1  -13   21   32 o   6.9773   1.0000   51.399   13.217   50.707   21.918   51.794   16.568   6.8393   1.6261   7.1154   1.1643 -0.2761459 1.999968 
1 1 1  -13   21   33 o   17.115   0.6357  302.579   20.071  283.283   35.532  311.620   24.323   16.656   1.0667   17.575   0.6920 -0.9188042 1.271450 
1 1 1  -13   21   34 o   5.9533   1.0103   38.275   11.377   38.383   13.899   38.056   19.807   6.0032   1.1996   5.9034   1.6259 0.9974480E-01 2.020503 
1 1 1  -13   21   35 o   8.0941   0.8860   71.009   12.861   74.909   15.751   63.204   22.280   8.5665   0.9193   7.6217   1.5150 0.9447312 1.772075 
1 1 1  -13   21   36 o   10.485   0.7061  109.336   14.227  100.805   17.540  125.748   24.326   9.9359   0.8826   11.034   1.1024 -1.097752 1.412184 
1 1 1  -13   21   37 o   5.3063   0.9757   30.305   10.720   20.642   14.614   41.560   15.773   4.4360   1.4400   6.1765   1.3170 -1.740425 1.951449 
1 1 1  -13   21   38 o   18.952   0.4974  365.052   18.844  360.110   26.209  370.341   27.113   18.822   0.6962   19.081   0.7105 -0.2591343 0.9947326 
1 1 1  -13   21   39 o   2.9309   0.8953  -1.6609   10.016   5.8058   13.363 -11.2314   15.129   3.2490   1.3182   2.6128   1.2120 0.6361554 1.790661 
1 1 1  -13   21   40 o   3.0821   0.9272   1.9131   9.9189   0.6112   13.130   3.6437   15.138   2.9070   1.2505   3.2572   1.3694 -0.3502736 1.854496 
1 1 1  -13   21   41 o   16.609   0.5160  284.132   17.126  287.006   23.782  281.036   24.682   16.708   0.7117   16.510   0.7475 0.1979256 1.032096 
1 1 1  -13   21   42 o   14.790   0.5435  225.783   15.997  196.636   22.018  258.370   23.281   13.761   0.8000   15.819   0.7359 -2.057994 1.086992 
1 1 1  -13   21   43 o   4.3816   0.9499   22.162   10.372   33.614   13.459   5.4146   16.276   5.4075   1.2667   3.3557   1.4159 2.051808 1.899815 
1 1 1  -13   21   44 o   8.5709   0.7230   80.363   12.230   87.483   16.598   71.904   18.091   9.0554   0.9165   8.0864   1.1186 0.9689684 1.446094 
1 1 1  -13   21   45 o   4.4257   1.0704   23.681   11.532   28.295   16.279   19.033   16.338   4.7653   1.5170   4.0862   1.5104 0.6790156 2.140750 
1 1 1  -13   22    1 f   11.457   0.7234  137.233   15.927  106.783   24.310  160.135   21.083   10.287   1.1815   12.626   0.8349 -2.338709 1.446736 
1 1 1  -13   22    2 o   47.176   0.8865  2243.88   83.560  2340.10  121.632  2157.88  114.989   48.129   1.2636   46.224   1.2438 1.904636 1.773087 
1 1 1  -13   22    3 o   5.1684   0.9709   27.314   10.383   36.626   15.401   19.555   14.058   5.9032   1.3356   4.4335   1.4096 1.469691 1.941877 
1 1 1  -13   22    4 o   23.337   0.9483  547.798   44.260  547.798   44.260   0.0000   0.0000   23.337   0.9483  ?   ?       ?      ? 
1 1 1  -13   22    5 o   14.524   0.6497  211.516   18.873  211.516   18.873   0.0000   0.0000   14.524   0.6497  ?   ?       ?      ? 
1 1 1  -13   22    6 o   15.644   0.6573  245.432   20.565  245.432   20.565   0.0000   0.0000   15.644   0.6573  ?   ?       ?      ? 
1 1 1  -13   22    7 o   18.458   0.6545  341.695   24.163  341.695   24.163   0.0000   0.0000   18.458   0.6545  ?   ?       ?      ? 
1 1 1  -13   22    8 o   22.704   0.6637  516.981   30.136  516.981   30.136   0.0000   0.0000   22.704   0.6637  ?   ?       ?      ? 
1 1 1  -13   22    9 o   39.833   0.7284  1606.41   53.142  1619.44   63.640  1576.41   96.586   40.158   0.7924   39.507   1.2224 0.6508789 1.456735 
1 1 1  -13   22   10 o   28.080   0.4832  791.766   27.094  810.278   37.594  771.760   39.083   28.425   0.6613   27.735   0.7046 0.6892090 0.9663036 
1 1 1  -13   22   11 o   42.747   0.5832  1835.53   49.831  1836.28   69.351  1834.73   71.650   42.759   0.8109   42.735   0.8383 0.2441025E-01 1.166360 
1 1 1  -13   22   12 o   10.836   0.5000  119.049   10.705  127.989   14.421  108.075   15.977   11.297   0.6382   10.375   0.7700 0.9226017 1.000092 
1 1 1  -13   22   13 f   43.300   0.5818  1883.16   50.365  1846.95   70.052  1921.90   72.464   42.871   0.8170   43.729   0.8285 -0.8581924 1.163613 
1 1 1  -13   22   14 o   20.105   0.4460  406.521   17.859  418.432   24.381  392.733   26.232   20.427   0.5968   19.783   0.6630 0.6437397 0.8920350 
1 1 1  -13   22   15 o   2.9095   0.8023   5.3088   6.5867   5.7295   8.3146   4.5999   10.793   2.8238   1.0704   2.9951   1.1953 -0.1713128 1.604511 
1 1 1  -13   22   16 o   16.716   0.5603  277.103   16.825  272.401   19.755  289.525   32.107   16.480   0.5994   16.952   0.9470 -0.4724197 1.120695 
1 1 1  -13   22   17 o   14.081   0.6041  194.783   16.808  169.193   21.828  232.061   26.345   12.972   0.8413   15.189   0.8672 -2.217452 1.208274 
1 1 1  -13   22   18 o   17.028   0.5225  291.516   17.303  290.203   27.907  292.336   22.053   16.988   0.8213   17.069   0.6460 -0.8029175E-01 1.044962 
1 1 1  -13   22   19 f   19.505   0.5271  379.316   20.025  396.267   32.530  368.974   25.410   19.842   0.8197   19.168   0.6628 0.6741924 1.054158 
1 1 1  -13   22   20 o   17.412   0.5574  313.407   18.500  275.086   30.158  336.529   23.426   16.516   0.9130   18.307   0.6398 -1.790619 1.114857 
1 1 1  -13   22   21 o   20.931   0.5409  435.785   21.845  459.480   36.427  422.479   27.298   21.355   0.8529   20.507   0.6656 0.8477840 1.081856 
1 1 1  -13   22   22 o   18.392   0.5480  340.774   19.309  339.351   32.289  341.566   24.091   18.345   0.8801   18.439   0.6533 -0.9421539E-01 1.096014 
1 1 1  -13   22   23 o   15.584   0.5563  245.918   16.556  239.664   27.717  249.388   20.643   15.412   0.8992   15.755   0.6551 -0.3422670 1.112518 
1 1 1  -13   22   24 o   14.148   0.5767  203.442   15.591  195.491   25.974  207.920   19.493   13.913   0.9334   14.382   0.6777 -0.4686899 1.153482 
1 1 1  -13   22   25 o   8.9730   0.7570   87.498   12.424   64.546   20.665  100.491   15.548   7.9565   1.2986   9.9894   0.7782 -2.032925 1.513946 
1 1 1  -13   22   26 o   14.836   0.7054  224.444   20.745  239.074   28.148  207.051   30.691   15.384   0.9149   14.289   1.0739 1.094576 1.410779 
1 1 1  -13   22   27 o   11.494   0.6825  128.125   15.110  114.444   18.611  154.584   25.882   10.644   0.8742   12.344   1.0484 -1.699722 1.365052 
1 1 1  -13   22   28 o   17.473   0.6260  309.348   20.513  310.882   25.038  306.217   35.773   17.571   0.7125   17.375   1.0295 0.1968269 1.251958 
1 1 1  -13   22   29 o   16.127   0.5006  261.614   16.133  272.739   23.421  251.569   22.255   16.452   0.7118   15.802   0.7042 0.6501150 1.001294 
1 1 1  -13   22   30 o   8.5917   0.9036   74.776   15.528   0.0000   0.0000   74.776   15.528  ?   ?    8.5917   0.9036      ?      ? 
1 1 1  -13   22   31 o   7.0793   1.1324   51.227   16.033   0.0000   0.0000   51.227   16.033  ?   ?    7.0793   1.1324      ?      ? 
1 1 1  -13   22   32 o   4.8679   1.4830   24.909   15.740   0.0000   0.0000   24.909   15.740  ?   ?    4.8679   1.4830      ?      ? 
1 1 1  -13   22   33 o   5.4986   1.0466   35.126   11.801   41.484   14.148   20.591   21.392   6.2519   1.1747   4.7453   1.7324 1.506538 2.093117 
1 1 1  -13   22   34 o   12.966   0.6425  175.174   15.622  182.845   19.286  160.538   26.638   13.437   0.7177   12.496   1.0659 0.9407167 1.284961 
1 1 1  -13   22   35 f   8.5458   0.7881   72.784   12.998   65.824   16.081   85.902   22.077   8.0039   1.0045   9.0876   1.2147 -1.083644 1.576233 
1 1 1  -13   22   36 f   9.5833   0.6142   94.246   11.736   98.106   16.205   89.990   17.019   9.8005   0.8268   9.3660   0.9085 0.4344959 1.228403 
1 1 1  -13   22   37 o   4.2713   0.9908   18.075   10.076   10.931   13.749   26.365   14.810   3.6378   1.3771   4.9047   1.4251 -1.266851 1.981691 
1 1 1  -13   22   38 o   11.485   0.5795  135.699   13.268  144.285   18.480  126.564   19.061   11.875   0.7781   11.095   0.8590 0.7805290 1.158996 
1 1 1  -13   22   39 o   5.0353   0.9224   28.669   10.424   44.325   14.236   10.575   15.304   6.3896   1.1566   3.6811   1.4373 2.708546 1.844865 
1 1 1  -13   22   40 o   7.4721   0.8095   59.553   11.739   50.269   15.653   71.482   17.744   6.7481   1.2040   8.1960   1.0825 -1.447917 1.619068 
1 1 1  -13   22   41 o   6.7556   0.8754   50.530   11.338   32.839   15.446   71.198   16.695   5.3220   1.4234   8.1892   1.0193 -2.867276 1.750757 
1 1 1  -13   22   42 o   4.2322   0.9818   19.893   10.431   29.167   13.871   7.8206   15.825   5.0040   1.3534   3.4604   1.4227 1.543574 1.963587 
1 1 1  -13   22   43 o   8.0193   0.7584   71.343   11.875   82.316   16.182   58.539   17.480   8.7870   0.9208   7.2515   1.2052 1.535558 1.516739 
1 1 1  -13   22   44 o   3.1248   0.9343   1.3580   10.687  -9.8439   14.675   14.009   15.595   2.5126   1.1749   3.7369   1.4532 -1.224266 1.868670 
1 1 1  -13   23    1 o   21.033   0.6456  442.603   27.027  466.411   40.643  423.728   36.188   21.534   0.9437   20.532   0.8812 1.001303 1.291201 
1 1 1  -13   23    2 o   7.5706   0.8038   57.011   12.082   67.205   18.280   49.103   16.101   8.1643   1.1195   6.9769   1.1538 1.187365 1.607691 
1 1 1  -13   23    3 o   22.230   0.9502  497.116   42.246  497.116   42.246   0.0000   0.0000   22.230   0.9502  ?   ?       ?      ? 
1 1 1  -13   23    4 o   25.989   0.6257  679.072   29.849  679.361   35.729  678.404   54.308   26.024   0.6865   25.953   1.0463 0.7138252E-01 1.251368 
1 1 1  -13   23    5 o   25.603   0.6062  646.458   28.633  627.810   34.170  690.428   52.470   25.018   0.6829   26.189   1.0017 -1.171589 1.212379 
1 1 1  -13   23    6 o   43.064   0.7471  1851.30   59.777  1822.81   71.983  1914.59  107.296   42.593   0.8450   43.535   1.2323 -0.9426193 1.494185 
1 1 1  -13   23    7 o   30.230   0.6523  922.062   35.987  926.332   42.940  911.986   65.966   30.384   0.7066   30.076   1.0967 0.3080025 1.304596 
1 1 1  -13   23    8 o   22.936   0.6246  533.695   25.897  540.238   30.758  517.763   47.997   23.207   0.6627   22.665   1.0588 0.5422153 1.249126 
1 1 1  -13   23    9 o   53.286   0.8555  2860.57   84.444  2844.94  101.698  2895.27  151.535   53.159   0.9565   53.413   1.4185 -0.2538300 1.710908 
1 1 1  -13   23   10 o   46.169   0.6130  2143.91   56.584  2143.23   79.048  2144.63   81.032   46.164   0.8562   46.173   0.8775 -0.8487701E-02 1.225965 
1 1 1  -13   23   11 o   13.964   0.4518  195.440   12.602  191.995   17.330  199.307   18.358   13.834   0.6263   14.093   0.6513 -0.2591562 0.9036112 
1 1 1  -13   23   12 o   34.318   0.5166  1182.24   35.431  1164.92   48.962  1201.28   51.336   34.057   0.7188   34.579   0.7423 -0.5224609 1.033296 
1 1 1  -13   23   13 o   11.732   0.4786  137.389   11.180  130.512   14.972  146.055   16.807   11.404   0.6564   12.061   0.6968 -0.6572161 0.9572869 
1 1 1  -13   23   14 o   26.065   0.4640  681.079   24.150  671.769   33.136  691.627   35.272   25.877   0.6403   26.253   0.6718 -0.3754501 0.9280185 
1 1 1  -13   23   15 o   15.919   0.4419  253.026   14.020  240.978   18.907  267.744   20.897   15.501   0.6099   16.337   0.6396 -0.8358183 0.8837286 
1 1 1  -13   23   16 o   9.1684   0.5256   85.328   9.4456   89.290   12.364   79.775   14.638   9.4315   0.6555   8.9053   0.8219 0.5262346 1.051249 
1 1 1  -13   23   17 o   25.912   0.4673  673.246   24.181  655.641   33.155  693.253   35.344   25.552   0.6488   26.271   0.6727 -0.7186260 0.9345571 
1 1 1  -13   23   18 o   9.7875   0.5169   95.646   10.067   83.334   13.671  110.229   14.879   9.1028   0.7510   10.472   0.7104 -1.369530 1.033731 
1 1 1  -13   23   19 o   14.618   0.4567  214.886   13.329  220.165   18.444  209.115   19.284   14.808   0.6228   14.427   0.6683 0.3808088 0.9134999 
1 1 1  -13   23   20 o   45.606   0.6121  2096.47   55.822  2081.33   78.075  2112.29   79.844   45.441   0.8591   45.772   0.8722 -0.3311005 1.224230 
1 1 1  -13   23   21 o   30.104   0.4970  911.280   29.907  914.658   41.712  907.706   42.904   30.164   0.6914   30.044   0.7140 0.1200714 0.9939266 
1 1 1  -13   23   22 f   11.789   0.5112  140.461   11.997  151.038   16.633  128.995   17.319   12.258   0.6785   11.320   0.7649 0.9376554 1.022467 
1 1 1  -13   23   23 o   16.895   0.4654  286.621   15.709  268.877   21.896  305.443   22.550   16.355   0.6694   17.435   0.6467 -1.079664 0.9307473 
1 1 1  -13   23   24 o   20.441   0.5671  420.932   22.036  421.353   37.523  420.710   27.226   20.425   0.9186   20.458   0.6654 -0.3268433E-01 1.134256 
1 1 1  -13   23   25 o   24.885   0.5872  625.356   27.618  622.881   47.515  626.618   33.940   24.812   0.9575   24.958   0.6799 -0.1463604 1.174352 
1 1 1  -13   23   26 o   17.007   0.7011  293.376   23.488  230.395   32.418  362.972   34.078   15.063   1.0761   18.950   0.8991 -3.886983 1.402279 
1 1 1  -13   23   27 o   17.503   0.6984  309.530   24.402  285.539   33.501  336.646   35.616   16.780   0.9982   18.225   0.9771 -1.445208 1.396841 
1 1 1  -13   23   28 o   19.169   0.7012  372.338   26.845  346.213   37.155  400.869   38.828   18.462   1.0062   19.875   0.9768 -1.412779 1.402375 
1 1 1  -13   23   29 o   13.198   0.7792  180.432   20.222  202.442   27.451  154.314   29.903   14.120   0.9721   12.275   1.2180 1.844969 1.558350 
1 1 1  -13   23   30 f   23.014   0.6803  533.964   31.312   0.0000   0.0000  533.964   31.312  ?   ?    23.014   0.6803      ?      ? 
1 1 1  -13   23   31 o   6.8990   1.0620   48.640   14.653   0.0000   0.0000   48.640   14.653  ?   ?    6.8990   1.0620      ?      ? 
1 1 1  -13   23   32 o   11.238   0.8289  128.269   18.629   0.0000   0.0000  128.269   18.629  ?   ?    11.238   0.8289      ?      ? 
1 1 1  -13   23   33 o   14.412   1.0207  213.133   29.420   0.0000   0.0000  213.133   29.420  ?   ?    14.412   1.0207      ?      ? 
1 1 1  -13   23   34 o   21.796   0.6115  486.122   25.693  489.618   32.380  480.179   42.215   21.963   0.7372   21.630   0.9759 0.3330746 1.222998 
1 1 1  -13   23   35 o   17.194   0.6258  308.459   20.768  327.207   26.645  279.442   33.149   17.934   0.7429   16.455   1.0072 1.478069 1.251559 
1 1 1  -13   23   36 o   16.733   0.5174  285.339   17.273  281.712   25.227  288.540   23.700   16.622   0.7589   16.845   0.7035 -0.2230663 1.034759 
1 1 1  -13   23   37 o   3.7463   1.0087   11.016   10.825   3.6657   15.966   17.269   14.726   3.3491   1.4071   4.1436   1.4456 -0.7945068 2.017390 
1 1 1  -13   23   38 f   10.399   0.5946  111.575   12.336  101.983   17.326  121.436   17.568   9.9339   0.8721   10.865   0.8085 -0.9308310 1.189195 
1 1 1  -13   23   39 o   6.6917   0.8061   48.385   10.560   45.441   14.554   51.658   15.346   6.4227   1.1764   6.9606   1.1023 -0.5379701 1.612145 
1 1 1  -13   23   40 o   14.218   0.5219  208.513   14.832  197.981   20.701  219.622   21.261   13.844   0.7477   14.593   0.7285 -0.7488518 1.043883 
1 1 1  -13   23   41 f   7.9252   0.7418   68.432   11.545   75.702   15.580   59.580   17.192   8.4618   0.9206   7.3885   1.1634 1.073366 1.483592 
1 1 1  -13   23   42 o   4.8553   1.0057   28.498   10.562   32.868   14.069   22.856   15.987   5.2872   1.3313   4.4234   1.5078 0.8638048 2.011460 
1 1 1  -13   23   43 o   7.5273   0.8416   64.074   11.596   35.279   15.504  100.626   17.468   5.3712   1.4212   9.6835   0.9019 -4.312302 1.683261 
1 1 1  -13   24    1 o   8.6629   0.7095   73.811   11.977   83.679   19.718   68.043   15.076   9.1047   1.0829   8.2210   0.9169 0.8837223 1.418942 
1 1 1  -13   24    2 o   13.554   0.7477  185.981   20.013  189.510   26.440  181.248   30.623   13.715   0.9639   13.393   1.1433 0.3224764 1.495385 
1 1 1  -13   24    3 o   12.934   0.5923  155.232   14.265  135.416   16.884  204.662   26.667   11.612   0.7270   14.256   0.9353 -2.643737 1.184598 
1 1 1  -13   24    4 o   20.874   0.5886  428.591   22.715  413.847   27.123  463.219   41.567   20.306   0.6678   21.441   0.9693 -1.134378 1.177127 
1 1 1  -13   24    5 o   21.318   0.5972  453.882   23.265  449.213   27.683  465.110   42.930   21.157   0.6542   21.478   0.9994 -0.3208904 1.194466 
1 1 1  -13   24    6 o   26.158   0.5992  666.684   29.180  631.849   34.916  747.367   53.138   25.086   0.6959   27.230   0.9757 -2.144121 1.198475 
1 1 1  -13   24    7 o   9.0174   0.7617   88.795   12.149   99.055   14.699   66.673   21.584   9.9298   0.7401   8.1051   1.3315 1.824696 1.523371 
1 1 1  -13   24    8 o   8.1825   0.7546   65.734   11.577   62.480   13.952   72.925   20.743   7.8785   0.8855   8.4865   1.2221 -0.6079664 1.509178 
1 1 1  -13   24    9 o   14.318   0.4754  206.011   13.595  217.034   19.135  194.776   19.319   14.706   0.6506   13.929   0.6935 0.7778063 0.9508907 
1 1 1  -13   24   10 o   52.121   0.6618  2735.51   68.966  2741.56   96.451  2729.19   98.651   52.184   0.9241   52.058   0.9475 0.1267624 1.323564 
1 1 1  -13   24   11 o   40.371   0.5644  1638.16   45.535  1646.52   63.272  1629.18   65.583   40.482   0.7815   40.260   0.8145 0.2219009 1.128769 
1 1 1  -13   24   12 o   11.220   0.4779  126.216   10.696  124.678   14.567  128.015   15.754   11.147   0.6534   11.292   0.6976 -0.1454916 0.9557927 
1 1 1  -13   24   13 o   24.157   0.4565  586.804   21.970  599.287   29.971  572.306   32.299   24.440   0.6132   23.875   0.6764 0.5651035 0.9129848 
1 1 1  -13   24   14 o   9.3565   0.5203   88.198   9.5782   89.102   12.507   86.917   14.894   9.4192   0.6639   9.2939   0.8013 0.1253319 1.040617 
1 1 1  -13   24   15 o   4.9782   0.7606   24.128   7.5329   15.474   9.7073   37.228   11.943   3.8845   1.1605   6.0719   0.9835 -2.187385 1.521147 
1 1 1  -13   24   16 o   37.344   0.5406  1401.34   40.341  1365.89   55.722  1440.39   58.480   36.850   0.7561   37.837   0.7728 -0.9866791 1.081119 
1 1 1  -13   24   17 o   9.9306   0.5286   99.782   10.368  103.267   13.763   95.209   15.764   10.137   0.6788   9.7239   0.8106 0.4135675 1.057283 
1 1 1  -13   24   18 o   30.735   0.4988  949.007   30.638  931.708   42.388  967.932   44.336   30.444   0.6962   31.026   0.7145 -0.5818386 0.9975790 
1 1 1  -13   24   19 o   17.253   0.4530  299.158   15.607  301.871   21.541  296.161   22.643   17.338   0.6212   17.168   0.6595 0.1693840 0.9059845 
1 1 1  -13   24   20 o   23.624   0.4680  562.335   22.054  592.282   30.667  530.261   31.738   24.283   0.6315   22.966   0.6910 1.316620 0.9360588 
1 1 1  -13   24   21 o   13.773   0.4797  190.275   13.199  181.300   18.159  200.327   19.218   13.430   0.6761   14.116   0.6807 -0.6866045 0.9593960 
1 1 1  -13   24   22 o   16.522   0.4668  274.438   15.417  275.893   21.465  272.887   22.158   16.569   0.6477   16.476   0.6725 0.9363747E-01 0.9336839 
1 1 1  -13   24   23 o   25.677   0.4800  663.655   24.627  679.506   34.341  646.872   35.335   25.996   0.6605   25.357   0.6968 0.6397114 0.9600685 
1 1 1  -13   24   24 o   13.979   0.4885  196.325   13.643  184.460   18.911  209.203   19.702   13.538   0.6984   14.419   0.6832 -0.8814430 0.9770050 
1 1 1  -13   24   25 f   20.023   0.4719  403.393   18.895  407.020   26.602  399.700   26.841   20.115   0.6613   19.931   0.6734 0.1838703 0.9437487 
1 1 1  -13   24   26 o   36.924   0.5561  1376.18   41.058  1411.14   58.175  1341.48   57.956   37.395   0.7778   36.453   0.7949 0.9420586 1.112180 
1 1 1  -13   24   27 f   20.425   0.6140  430.129   23.376  445.524   28.618  399.266   40.521   21.031   0.6804   19.819   1.0223 1.211760 1.227988 
1 1 1  -13   24   28 o   22.333   0.6085  507.358   25.519  512.041   31.225  497.937   44.285   22.537   0.6927   22.129   1.0006 0.4087181 1.217010 
1 1 1  -13   24   29 o   6.6177   1.1473   49.714   15.422   62.383   20.201   32.015   23.877   7.6646   1.3680   5.5709   1.8422 2.093727 2.294588 
1 1 1  -13   24   30 o   5.0614   1.1290   25.118   14.382   42.338   19.431   4.2591   21.386   6.2346   1.5617   3.8883   1.6309 2.346293 2.257989 
1 1 1  -13   24   31 o   5.2079   1.3487   29.319   14.159   0.0000   0.0000   29.319   14.159  ?   ?    5.2079   1.3487      ?      ? 
1 1 1  -13   24   32 o   7.6953   1.2619   61.625   19.421   0.0000   0.0000   61.625   19.421  ?   ?    7.6953   1.2619      ?      ? 
1 1 1  -13   24   33 o   7.9871   1.4907   69.640   22.938   0.0000   0.0000   69.640   22.938  ?   ?    7.9871   1.4907      ?      ? 
1 1 1  -13   24   34 o   11.432   0.8299  136.256   18.961  140.819   27.445  132.089   26.225   11.611   1.1818   11.252   1.1653 0.3590231 1.659748 
1 1 1  -13   24   35 o   13.647   0.7319  206.021   17.901  160.329   31.283  228.267   21.828   12.323   1.2693   14.971   0.7290 -2.648319 1.463734 
1 1 1  -13   24   36 o   11.145   0.7379  129.344   15.250  129.679   27.140  129.189   18.436   11.069   1.2259   11.220   0.8216 -0.1507921 1.475767 
1 1 1  -13   24   37 o   17.195   0.6815  320.791   21.001  276.177   37.907  340.550   25.227   16.130   1.1751   18.261   0.6907 -2.131092 1.363050 
1 1 1  -13   24   38 o   5.0519   1.0263   31.724   12.478   5.6929   21.979   44.103   15.157   3.8149   1.6288   6.2889   1.2491 -2.474046 2.052646 
1 1 1  -13   24   39 o   12.423   0.7314  163.924   16.573  164.304   30.265  163.761   19.806   12.278   1.2324   12.568   0.7879 -0.2897930 1.462784 
1 1 1  -13   24   40 o   11.908   0.7224  147.324   15.942  164.082   29.065  140.113   19.066   12.241   1.1872   11.575   0.8236 0.6658344 1.444890 
1 1 1  -13   24   41 o   5.4576   1.0034   36.267   11.219   28.767   16.829   42.267   15.051   4.8730   1.5415   6.0422   1.2850 -1.169282 2.006895 
1 1 1  -13   24   42 o   3.4530   0.9661   9.1529   10.619  -2.1906   16.074   17.937   14.145   2.9315   1.3165   3.9746   1.4142 -1.043100 1.932128 
1 1 1  -13   25    1 o   13.886   0.7247  194.772   20.069  200.788   27.646  188.070   29.180   14.118   0.9791   13.654   1.0686 0.4639940 1.449326 
1 1 1  -13   25    2 o   25.291   0.7236  643.325   36.558  612.909   50.243  677.546   53.292   24.658   1.0188   25.924   1.0279 -1.265795 1.447208 
1 1 1  -13   25    3 o   11.263   0.6851  126.421   13.574  124.960   15.763  130.613   26.696   11.157   0.7064   11.368   1.1741 -0.2111416 1.370269 
1 1 1  -13   25    4 o   9.1160   0.6986   76.234   11.544   67.310   13.396  101.985   22.756   8.1830   0.8185   10.049   1.1322 -1.865914 1.397115 
1 1 1  -13   25    5 o   27.162   0.6205  734.270   31.078  722.041   37.177  762.644   56.628   26.821   0.6931   27.503   1.0295 -0.6819744 1.241054 
1 1 1  -13   25    6 o   21.081   0.5882  439.063   22.922  426.981   27.406  467.188   41.814   20.627   0.6643   21.534   0.9709 -0.9068184 1.176398 
1 1 1  -13   25    7 o   17.998   0.5812  320.231   19.298  311.850   23.044  339.904   35.307   17.629   0.6536   18.367   0.9611 -0.7387981 1.162318 
1 1 1  -13   25    8 o   7.1776   0.6119   51.758   8.7196   60.712   12.662   43.681   12.026   7.7696   0.8148   6.5856   0.9130 1.184018 1.223749 
1 1 1  -13   25    9 o   26.327   0.4808  696.206   25.311  703.749   35.504  688.411   36.094   26.474   0.6706   26.181   0.6893 0.2931404 0.9616724 
1 1 1  -13   25   10 o   19.659   0.4522  387.543   17.766  368.572   24.680  407.947   25.595   19.160   0.6441   20.158   0.6349 -0.9986057 0.9043641 
1 1 1  -13   25   11 o   3.9869   0.8514   16.426   7.4309   19.079   9.7607   12.769   11.461   4.2649   1.1272   3.7090   1.2764 0.5559580 1.702882 
1 1 1  -13   25   12 o   8.3468   0.5346   69.947   8.8652   69.022   11.836   71.130   13.380   8.2866   0.7142   8.4069   0.7958 -0.1203585 1.069252 
1 1 1  -13   25   13 o   11.343   0.4734  130.197   10.623  136.853   14.245  121.858   15.944   11.676   0.6100   11.009   0.7241 0.6668034 0.9468244 
1 1 1  -13   25   14 o   11.479   0.4792  132.336   10.872  131.898   14.305  132.936   16.728   11.461   0.6241   11.498   0.7275 -0.3662014E-01 0.9584690 
1 1 1  -13   25   15 o   5.7092   0.7127   32.931   7.8243   30.657   10.051   36.428   12.465   5.5122   0.9117   5.9062   1.0956 -0.3940721 1.425327 
1 1 1  -13   25   16 o   18.902   0.4479  358.853   16.854  358.706   22.760  359.031   25.079   18.902   0.6020   18.903   0.6634 -0.5455017E-03 0.8958456 
1 1 1  -13   25   17 o   18.405   0.4532  339.415   16.645  328.352   22.642  352.423   24.552   18.081   0.6261   18.728   0.6555 -0.6471272 0.9064690 
1 1 1  -13   25   18 o   14.185   0.4701  201.610   13.305  193.916   18.072  210.717   19.661   13.892   0.6504   14.478   0.6790 -0.5862141 0.9402563 
1 1 1  -13   25   19 o   28.308   0.4902  806.175   27.720  813.821   38.392  797.848   40.066   28.453   0.6747   28.164   0.7113 0.2888298 0.9803551 
1 1 1  -13   25   20 o   7.8110   0.5965   61.556   9.3071   62.203   12.883   60.849   13.461   7.8558   0.8199   7.7662   0.8666 0.8955765E-01 1.193056 
1 1 1  -13   25   21 o   6.8792   0.7322   50.905   9.2046   71.392   12.984   30.205   13.051   8.4181   0.7712   5.3403   1.2449 3.077768 1.464425 
1 1 1  -13   25   22 o   33.271   0.5260  1115.03   34.994  1114.61   48.938  1115.46   50.060   33.267   0.7355   33.274   0.7522 -0.7362366E-02 1.052075 
1 1 1  -13   25   23 o   4.6942   0.9032   23.025   8.7717   18.695   12.068   27.874   12.772   4.2627   1.2985   5.1257   1.2557 -0.8629727 1.806403 
1 1 1  -13   25   24 o   26.435   0.4875  703.780   25.771  712.930   36.279  694.460   36.615   26.610   0.6817   26.259   0.6972 0.3510380 0.9750664 
1 1 1  -13   25   25 o   29.385   0.5068  870.758   29.770  893.985   41.913  847.106   42.294   29.785   0.7036   28.985   0.7296 0.7997932 1.013568 
1 1 1  -13   25   26 o   25.270   0.4908  643.811   24.790  668.762   35.056  618.856   35.059   25.763   0.6803   24.776   0.7075 0.9874954 0.9815646 
1 1 1  -13   25   27 o   10.641   0.5969  114.276   12.681  121.295   18.609  108.191   17.327   10.944   0.8502   10.338   0.8380 0.6062069 1.193777 
1 1 1  -13   25   28 o   3.8045   1.0718   8.6543   12.278   14.180   14.833  -3.3666   21.879   3.9961   1.4451   3.6128   1.5833 0.3833151 2.143633 
1 1 1  -13   25   29 o   5.3438   1.1362   30.324   14.314   44.956   19.176   11.918   21.508   6.4233   1.5170   4.2644   1.6919 2.158884 2.272359 
1 1 1  -13   25   30 o   30.030   0.7582  927.044   45.538  938.657   64.601  915.575   64.201   30.220   1.0689   29.841   1.0757 0.3790913 1.516461 
1 1 1  -13   25   31 o   17.714   0.6065  310.863   20.132  345.619   36.099  295.174   24.254   18.359   0.9831   17.068   0.7105 1.291405 1.212985 
1 1 1  -13   25   32 o   21.072   0.6972  451.241   29.195  515.012   44.329  402.393   38.798   22.367   0.9909   19.777   0.9809 2.590513 1.394318 
1 1 1  -13   25   33 o   4.1809   1.1998   10.223   15.337   14.657   24.570   7.3927   19.632   4.5124   1.8025   3.8494   1.5839 0.6629932 2.399549 
1 1 1  -13   25   34 o   21.066   0.7073  457.731   29.666  521.605   43.304  401.246   40.722   22.472   0.9635   19.661   1.0356 2.811020 1.414538 
1 1 1  -13   25   35 o   22.766   0.5101  529.138   23.194  526.134   33.646  531.857   32.018   22.691   0.7414   22.840   0.7009 -0.1490307 1.020269 
1 1 1  -13   25   36 o   12.516   0.7540  166.183   17.650  169.062   21.616  160.424   30.572   12.795   0.8447   12.236   1.2492 0.5587769 1.508033 
1 1 1  -13   25   37 o   9.8900   0.8927  108.965   16.325  114.203   20.036   98.620   28.160   10.422   0.9612   9.3583   1.5046 1.063467 1.785405 
1 1 1  -13   25   38 o   4.7806   1.1045   21.707   11.832   41.597   21.211   12.723   14.255   5.8553   1.7066   3.7059   1.4024 2.149431 2.208910 
1 1 1  -13   25   39 o   3.3237   1.0098   3.2900   11.193   7.2662   20.352   1.5659   13.401   3.7188   1.5770   2.9287   1.2616 0.7901707 2.019509 
1 1 1  -13   25   40 o   7.9083   0.9359   70.185   13.334   75.605   23.983   67.760   16.042   7.8922   1.5746   7.9244   1.0122 -0.3212357E-01 1.871856 
1 1 1  -13   25   41 o   3.0738   1.2963   4.8261   13.632   0.0000   0.0000   4.8261   13.632  ?   ?    3.0738   1.2963      ?      ? 
1 1 1  -13   26    1 o   26.733   0.7336  722.095   39.208  711.430   54.602  733.448   56.334   26.531   1.0290   26.934   1.0458 -0.4027557 1.467153 
1 1 1  -13   26    2 o   10.219   0.6586  101.814   12.502   96.263   14.928  114.854   22.879   9.7827   0.7630   10.655   1.0736 -0.8725157 1.317109 
1 1 1  -13   26    3 o   36.292   0.6972  1326.93   47.016  1321.65   56.784  1338.45   83.847   36.243   0.7834   36.342   1.1536 -0.9919357E-01 1.394444 
1 1 1  -13   26    4 o   15.173   0.5997  218.569   16.588  201.451   19.432  264.543   31.846   14.160   0.6862   16.186   0.9838 -2.026176 1.199436 
1 1 1  -13   26    5 o   26.458   0.6138  687.097   29.934  659.930   35.619  752.426   55.234   25.627   0.6950   27.290   1.0120 -1.662903 1.227637 
1 1 1  -13   26    6 o   15.649   0.6170  253.254   17.497  262.892   20.966  231.141   31.756   16.180   0.6479   15.119   1.0502 1.060470 1.233977 
1 1 1  -13   26    7 o   5.2727   0.9199   30.851   9.7167   36.382   11.866   19.594   16.929   6.0020   0.9885   4.5435   1.5516 1.458550 1.839747 
1 1 1  -13   26    8 f   11.472   0.6363  135.022   13.322  138.613   15.993  126.882   24.077   11.746   0.6808   11.198   1.0751 0.5475092 1.272507 
1 1 1  -13   26    9 o   23.308   0.4693  546.249   21.849  559.085   30.399  532.531   31.426   23.594   0.6442   23.021   0.6826 0.5731773 0.9385498 
1 1 1  -13   26   10 o   8.1577   0.6034   68.933   9.5651   81.825   13.003   53.734   14.119   9.0210   0.7207   7.2943   0.9678 1.726638 1.206717 
1 1 1  -13   26   11 o   29.622   0.4888  881.099   28.912  867.452   39.645  896.601   42.256   29.381   0.6747   29.863   0.7075 -0.4823055 0.9776279 
1 1 1  -13   26   12 o   11.357   0.5031  126.139   11.226   98.227   14.675  165.517   17.431   9.8813   0.7426   12.833   0.6791 -2.951815 1.006285 
1 1 1  -13   26   13 o   17.558   0.4425  307.877   15.490  288.207   20.909  331.803   23.061   16.941   0.6171   18.175   0.6344 -1.234072 0.8850424 
1 1 1  -13   26   14 o   4.4675   0.8745   22.844   8.1007   27.477   9.4413   9.9158   15.771   5.1358   0.9543   3.7993   1.4658 1.336433 1.749067 
1 1 1  -13   26   15 o   24.818   0.4671  617.915   23.126  605.126   31.469  632.930   34.097   24.542   0.6411   25.093   0.6794 -0.5503731 0.9341607 
1 1 1  -13   26   16 o   18.539   0.4526  345.584   16.719  348.507   22.726  342.136   24.682   18.629   0.6100   18.450   0.6689 0.1790199 0.9052666 
1 1 1  -13   26   17 o   19.913   0.4616  399.462   18.305  410.013   24.957  387.177   26.931   20.204   0.6176   19.623   0.6862 0.5808620 0.9232169 
1 1 1  -13   26   18 o   10.670   0.5140  114.422   10.914  113.151   14.685  115.990   16.311   10.607   0.6923   10.733   0.7599 -0.1259403 1.027924 
1 1 1  -13   26   19 o   28.298   0.4951  806.027   27.986  810.590   38.721  801.036   40.496   28.386   0.6820   28.210   0.7178 0.1767597 0.9901212 
1 1 1  -13   26   20 o   15.282   0.4720  235.693   14.371  246.659   19.782  223.438   20.913   15.664   0.6314   14.899   0.7018 0.7647648 0.9440564 
1 1 1  -13   26   21 o   13.657   0.4903  190.007   13.214  219.264   18.364  158.593   19.029   14.769   0.6217   12.545   0.7584 2.224326 0.9806758 
1 1 1  -13   26   22 o   13.161   0.4960  174.755   13.026  187.725   18.384  161.680   18.459   13.656   0.6731   12.666   0.7287 0.9898396 0.9919822 
1 1 1  -13   26   23 o   35.453   0.5435  1269.14   38.517  1296.86   53.991  1240.41   54.965   35.854   0.7529   35.052   0.7840 0.8019867 1.087015 
1 1 1  -13   26   24 f   20.055   0.4766  405.090   19.116  402.227   26.810  408.051   27.264   19.983   0.6708   20.126   0.6773 -0.1427555 0.9532871 
1 1 1  -13   26   25 o   7.7766   0.6673   61.659   10.334   66.248   14.365   56.738   14.876   8.0844   0.8884   7.4688   0.9959 0.6156054 1.334594 
1 1 1  -13   26   26 o   19.435   0.4827  381.209   18.743  400.708   26.511  361.722   26.503   19.937   0.6649   18.934   0.6999 1.002928 0.9653661 
1 1 1  -13   26   27 o   13.371   0.5314  180.447   14.152  204.579   20.536  158.621   19.531   14.226   0.7218   12.516   0.7802 1.710752 1.062888 
1 1 1  -13   26   28 o   16.958   0.7148  295.774   24.105  327.356   33.835  263.221   34.351   17.906   0.9448   16.009   1.0728 1.897091 1.429538 
1 1 1  -13   26   29 f   11.134   0.8621  131.711   18.677  155.953   25.500  103.653   27.433   12.323   1.0347   9.9447   1.3793 2.377806 1.724243 
1 1 1  -13   26   30 o   5.6615   1.2335   35.336   15.332   37.623   20.270   32.277   23.440   5.8287   1.6592   5.4944   1.8256 0.3342829 2.466968 
1 1 1  -13   26   31 o   8.1651   1.0919   69.144   17.831   69.144   17.831   0.0000   0.0000   8.1651   1.0919  ?   ?       ?      ? 
1 1 1  -13   26   32 o   19.553   0.7061  389.749   27.428  452.208   41.568  341.584   36.503   20.925   0.9933   18.180   1.0039 2.744909 1.412233 
1 1 1  -13   26   33 o   9.9641   0.8999  100.863   17.216  120.896   29.655   90.679   21.144   10.623   1.3958   9.3052   1.1361 1.317721 1.799744 
1 1 1  -13   26   34 o   4.8040   1.1138   26.640   12.877   4.4695   26.300   33.631   14.768   4.1138   1.7698   5.4942   1.3529 -1.380368 2.227663 
1 1 1  -13   26   35 o   5.9990   0.9396   40.665   11.311   28.451   16.386   51.784   15.634   5.0082   1.5103   6.9897   1.1183 -1.981461 1.879264 
1 1 1  -13   26   36 o   5.0410   1.0551   29.085   11.423   34.329   16.857   24.631   15.535   5.4251   1.5022   4.6568   1.4819 0.7683148 2.110112 
1 1 1  -13   26   37 o   4.2363   1.0332   19.538   10.877   13.410   16.388   24.364   14.542   3.8581   1.4926   4.6146   1.4289 -0.7564857 2.066303 
1 1 1  -13   26   38 o   7.4924   1.0011   69.155   13.440   52.312   23.219   77.642   16.482   6.4467   1.7541   8.5381   0.9652 -2.091447 2.002124 
1 1 1  -13   26   39 o   6.5066   1.1480   47.507   13.171   64.640   27.278   42.298   15.040   6.9720   1.9030   6.0412   1.2844 0.9307909 2.295906 
1 1 1  -13   26   40 o   3.5604   1.0750   6.8400   11.893   13.647   23.970   4.6170   13.698   4.0558   1.7151   3.0651   1.2964 0.9906483 2.149953 
1 1 1  -13   27    1 o   20.045   0.6042  403.450   22.562  400.818   27.289  409.137   40.109   19.970   0.6833   20.119   0.9968 -0.1492062 1.208483 
1 1 1  -13   27    2 o   20.268   0.5948  408.056   22.492  397.945   27.123  430.318   40.248   19.899   0.6815   20.638   0.9751 -0.7396069 1.189653 
1 1 1  -13   27    3 o   15.295   0.5942  231.600   16.787  225.214   20.059  246.523   30.664   14.971   0.6700   15.620   0.9816 -0.6490135 1.188420 
1 1 1  -13   27    4 o   26.467   0.6051  686.848   29.887  654.799   35.883  759.437   54.002   25.521   0.7030   27.414   0.9849 -1.893305 1.210101 
1 1 1  -13   27    5 o   5.2400   0.9572   28.451   9.1476   28.283   10.550   28.960   18.362   5.1960   1.0513   5.2839   1.6000 -0.8792448E-01 1.914465 
1 1 1  -13   27    6 o   13.477   0.6453  184.614   15.629  186.369   18.482  180.208   29.283   13.617   0.6786   13.337   1.0978 0.2808762 1.290635 
1 1 1  -13   27    7 o   15.199   0.6094  233.558   16.784  234.495   19.928  231.272   31.133   15.278   0.6522   15.120   1.0295 0.1576099 1.218735 
1 1 1  -13   27    8 o   5.8937   0.8624   34.801   9.2180   31.938   11.025   41.453   16.804   5.5320   1.0345   6.2554   1.3801 -0.7234168 1.724808 
1 1 1  -13   27    9 o   22.107   0.6244  508.907   24.773  531.372   29.553  455.810   45.434   22.999   0.6425   21.215   1.0708 1.783522 1.248735 
1 1 1  -13   27   10 o   9.4395   0.6786   93.993   11.472   99.742   13.738   80.750   20.851   9.9607   0.6896   8.9184   1.1690 1.042340 1.357237 
1 1 1  -13   27   11 o   17.329   0.5797  304.683   17.999  307.427   21.240  297.695   33.898   17.497   0.6069   17.160   0.9877 0.3375607 1.159303 
1 1 1  -13   27   12 o   18.742   0.6101  364.453   19.886  375.748   23.215  333.316   38.544   19.345   0.6000   18.140   1.0624 1.204046 1.220120 
1 1 1  -13   27   13 o   13.543   0.6243  189.911   14.525  194.863   16.832  175.463   28.751   13.930   0.6041   13.156   1.0927 0.7741652 1.248598 
1 1 1  -13   27   14 o   23.486   0.5888  549.820   24.802  542.095   29.116  570.244   47.346   23.230   0.6267   23.742   0.9971 -0.5125046 1.177681 
1 1 1  -13   27   15 o   17.573   0.4597  310.433   16.032  310.807   21.400  309.955   24.205   17.591   0.6083   17.555   0.6894 0.3519440E-01 0.9193802 
1 1 1  -13   27   16 o   29.505   0.4987  873.981   29.379  841.194   40.194  911.591   43.050   28.915   0.6950   30.096   0.7152 -1.180248 0.9973012 
1 1 1  -13   27   17 o   12.418   0.5067  152.628   12.467  136.413   16.326  175.307   19.308   11.642   0.7012   13.194   0.7317 -1.551975 1.013440 
1 1 1  -13   27   18 o   9.0423   0.5746   81.087   10.258   74.353   13.283   91.036   16.145   8.5887   0.7733   9.4958   0.8501 -0.9070635 1.149217 
1 1 1  -13   27   19 o   33.888   0.5310  1156.70   35.964  1140.17   49.828  1174.69   51.961   33.639   0.7406   34.138   0.7611 -0.4982185 1.061949 
1 1 1  -13   27   20 o   19.564   0.4702  385.504   18.370  389.393   25.345  381.201   26.663   19.672   0.6442   19.456   0.6852 0.2159061 0.9404655 
1 1 1  -13   27   21 o   25.075   0.4825  633.444   24.182  637.133   33.686  629.521   34.735   25.154   0.6696   24.996   0.6948 0.1573696 0.9649555 
1 1 1  -13   27   22 o   9.5192   0.5717   91.646   10.867   97.842   15.402   85.504   15.335   9.8430   0.7824   9.1953   0.8339 0.6476612 1.143448 
1 1 1  -13   27   23 o   11.476   0.5253  132.932   12.057  134.796   17.172  131.119   16.933   11.555   0.7430   11.397   0.7429 0.1586742 1.050674 
1 1 1  -13   27   24 o   17.931   0.4828  324.574   17.296  336.557   24.249  312.165   24.677   18.272   0.6635   17.589   0.7015 0.6828461 0.9655786 
1 1 1  -13   27   25 o   4.9946   0.8318   26.643   8.9868   41.274   12.485   10.911   12.946   6.3633   0.9810   3.6260   1.3437 2.737262 1.663697 
1 1 1  -13   27   26 o   14.332   0.5043  207.779   14.454  204.622   20.400  210.962   20.481   14.221   0.7172   14.442   0.7091 -0.2205296 1.008584 
1 1 1  -13   27   27 o   14.511   0.5165  213.445   14.958  231.419   21.315  196.005   20.995   15.120   0.7049   13.903   0.7551 1.217332 1.032934 
1 1 1  -13   27   28 f   7.7839   0.9241   71.599   12.403   46.443   21.376   84.368   15.229   6.4664   1.6480   9.1015   0.8366 -2.635044 1.848243 
1 1 1  -13   27   29 o   26.221   0.7367  709.596   38.625  732.283   55.046  687.590   54.213   26.640   1.0331   25.801   1.0506 0.8393173 1.473465 
1 1 1  -13   27   30 o   5.3631   1.1792   31.745   14.441   40.233   19.496   21.429   21.494   5.9942   1.5974   4.7319   1.7352 1.262296 2.358482 
1 1 1  -13   27   31 o   26.806   0.7382  732.095   39.574  732.095   39.574   0.0000   0.0000   26.806   0.7382  ?   ?       ?      ? 
1 1 1  -13   27   32 o   6.8265   1.3091   51.014   17.222   51.014   17.222   0.0000   0.0000   6.8265   1.3091  ?   ?       ?      ? 
1 1 1  -13   27   33 o   4.8446   1.1935   17.865   13.569   44.541   25.789   7.6516   15.957   6.1370   1.9033   3.5523   1.4407 2.584715 2.387064 
1 1 1  -13   27   34 o   3.5132   1.0764   2.9965   12.036   4.1743   25.182   2.6478   13.703   3.9698   1.7197   3.0566   1.2949 0.9131951 2.152716 
1 1 1  -13   27   35 o   20.130   0.6338  422.173   23.613  428.371   42.279  419.364   28.467   20.067   1.0534   20.192   0.7049 -0.1248493 1.267521 
1 1 1  -13   27   36 o   13.213   0.7034  174.456   17.060  213.854   32.292  159.203   20.093   14.059   1.1484   12.367   0.8124 1.692614 1.406708 
1 1 1  -13   27   37 o   3.4077   1.0574   3.0747   12.084   1.6230   25.177   3.5092   13.774   3.7588   1.6706   3.0566   1.2968 0.7022119 2.114822 
1 1 1  -13   27   38 o   8.1790   1.0374   78.519   14.300   79.644   28.199   78.130   16.591   7.8338   1.8325   8.5243   0.9732 -0.6905098 2.074869 
1 1 1  -13   27   39 o   11.544   0.7836  142.399   16.355  162.437   31.118  134.750   19.225   11.848   1.3132   11.240   0.8552 0.6082468 1.567152 
1 1 1  -13   28    1 o   13.284   0.6341  171.249   15.632  160.708   18.622  196.391   28.761   12.638   0.7368   13.930   1.0323 -1.291753 1.268270 
1 1 1  -13   28    2 o   4.0898   0.8276   5.3974   8.5738  -9.1423   10.281   38.591   15.535   2.1404   0.9949   6.0393   1.3228 -3.898897 1.655172 
1 1 1  -13   28    3 o   20.460   0.5900  415.868   22.469  405.743   27.042  438.441   40.376   20.091   0.6730   20.828   0.9693 -0.7367630 1.179997 
1 1 1  -13   28    4 o   14.464   0.5877  205.300   15.761  196.593   18.833  225.649   28.791   13.985   0.6733   14.943   0.9634 -0.9578171 1.175349 
1 1 1  -13   28    5 o   14.898   0.6065  223.907   16.767  224.092   20.250  223.503   29.900   14.931   0.6781   14.865   1.0058 0.6607723E-01 1.213024 
1 1 1  -13   28    6 o   16.683   0.6006  282.321   18.426  285.026   22.145  276.233   33.222   16.841   0.6575   16.525   1.0052 0.3161831 1.201124 
1 1 1  -13   28    7 o   25.438   0.4817  650.229   24.500  633.863   34.191  667.500   35.125   25.110   0.6808   25.767   0.6816 -0.6574879 0.9633784 
1 1 1  -13   28    8 o   18.762   0.4624  353.937   17.313  356.817   23.762  350.678   25.276   18.846   0.6304   18.677   0.6767 0.1693497 0.9248132 
1 1 1  -13   28    9 o   14.101   0.4793  200.988   13.443  215.661   18.546  184.743   19.514   14.651   0.6329   13.551   0.7200 1.100080 0.9586273 
1 1 1  -13   28   10 o   24.220   0.4766  590.756   23.027  606.808   31.727  572.885   33.475   24.573   0.6456   23.866   0.7013 0.7072620 0.9532003 
1 1 1  -13   28   11 o   10.746   0.5136  117.721   10.883  128.910   14.700  104.152   16.188   11.325   0.6490   10.167   0.7961 1.158431 1.027141 
1 1 1  -13   28   12 o   2.2684   0.7030  -0.8908   5.6318   1.6745   6.4202  -9.4536   11.730   2.2144   0.9078   2.3225   1.0737 -0.1080177 1.406037 
1 1 1  -13   28   13 o   9.4653   0.6805   93.715   10.975   96.747   12.694   84.739   21.841   9.8095   0.6470   9.1212   1.1973 0.6882915 1.360913 
1 1 1  -13   28   14 o   8.3198   0.6913   66.871   10.130   63.540   11.676   77.006   20.368   7.9429   0.7350   8.6967   1.1710 -0.7538815 1.382562 
1 1 1  -13   28   15 o   17.283   0.5743  294.675   17.952  286.130   21.119  316.929   34.082   16.871   0.6259   17.694   0.9631 -0.8221493 1.148626 
1 1 1  -13   28   16 o   23.272   0.6089  557.466   25.576  572.136   30.468  522.465   47.060   23.853   0.6387   22.691   1.0370 1.161905 1.217873 
1 1 1  -13   28   17 o   18.339   0.5874  339.301   19.575  338.719   23.255  340.716   36.261   18.350   0.6336   18.328   0.9892 0.2279091E-01 1.174771 
1 1 1  -13   28   18 o   15.256   0.6391  249.454   17.189  268.073   20.484  205.145   31.600   16.323   0.6275   14.188   1.1136 2.135592 1.278239 
1 1 1  -13   28   19 o   12.506   0.6319  161.678   14.485  167.071   17.482  149.867   25.871   12.879   0.6787   12.134   1.0661 0.7451601 1.263804 
1 1 1  -13   28   20 o   11.812   0.6226  137.113   13.793  129.788   16.618  153.334   24.729   11.342   0.7326   12.281   1.0068 -0.9383612 1.245109 
1 1 1  -13   28   21 o   17.542   0.4884  310.526   17.074  313.214   23.253  307.380   25.152   17.631   0.6594   17.453   0.7205 0.1776791 0.9767469 
1 1 1  -13   28   22 o   19.041   0.4888  364.939   18.592  349.645   25.527  382.219   27.134   18.618   0.6855   19.463   0.6970 -0.8451252 0.9776642 
1 1 1  -13   28   23 o   4.8850   0.8452   24.953   9.2258   40.237   12.873   8.8118   13.229   6.2770   1.0254   3.4929   1.3439 2.784076 1.690415 
1 1 1  -13   28   24 o   19.388   0.5066  380.768   19.579  386.741   26.758  373.886   28.723   19.562   0.6839   19.215   0.7474 0.3474808 1.013118 
1 1 1  -13   28   25 o   11.646   0.5755  138.332   13.302  142.533   17.919  133.175   19.853   11.856   0.7557   11.435   0.8681 0.4209623 1.150916 
1 1 1  -13   28   26 o   23.790   0.4948  573.465   23.521  600.590   33.267  546.352   33.260   24.360   0.6828   23.220   0.7162 1.139866 0.9895402 
1 1 1  -13   28   27 o   12.485   0.6367  154.309   15.112  176.312   26.448  143.643   18.414   13.087   1.0105   11.883   0.7748 1.204468 1.273308 
1 1 1  -13   28   28 o   16.624   0.6174  281.009   19.191  288.698   33.923  277.390   23.273   16.722   1.0143   16.526   0.7041 0.1956291 1.234754 
1 1 1  -13   28   29 o   4.1282   1.0201   17.121   10.405   9.4047   18.269   20.825   12.658   3.8551   1.5492   4.4012   1.3275 -0.5461578 2.040181 
1 1 1  -13   28   30 o   4.5308   1.4461   22.031   14.786   22.031   14.786   0.0000   0.0000   4.5308   1.4461  ?   ?       ?      ? 
1 1 1  -13   28   31 o   4.5661   1.4637   22.607   15.135   22.607   15.135   0.0000   0.0000   4.5661   1.4637  ?   ?       ?      ? 
1 1 1  -13   28   32 o   16.505   0.7693  279.836   25.395  279.836   25.395   0.0000   0.0000   16.505   0.7693  ?   ?       ?      ? 
1 1 1  -13   28   33 o   11.740   0.5786  140.568   13.469  167.742   20.532  120.039   17.846   12.725   0.8067   10.754   0.8297 1.971211 1.157233 
1 1 1  -13   28   34 o   11.781   0.7783  152.191   15.649  140.832   30.875  156.118   18.153   11.263   1.3706   12.300   0.7380 -1.037018 1.556679 
1 1 1  -13   28   35 o   8.7030   0.9535   81.001   14.235   95.300   28.233   76.127   16.483   8.9367   1.6400   8.4693   0.9731 0.4673681 1.907011 
1 1 1  -13   28   36 o   10.378   0.8073  111.894   15.049  133.383   29.277  104.178   17.544   10.835   1.3510   9.9216   0.8841 0.9134607 1.614615 
1 1 1  -13   28   37 o   2.4785   0.8595 -20.8622   11.281 -22.7230   23.848 -20.3257   12.804   2.9457   1.4118   2.0113   0.9806 0.9344063 1.718940 
1 1 1  -13   28   38 o   2.9501   0.9770 -11.3103   11.581   5.4894   24.437 -16.1768   13.152   3.7476   1.6566   2.1526   1.0360 1.594992 1.953916 
1 1 1  -13   29    1 o   22.402   0.6194  502.970   25.817  496.810   31.154  516.474   46.126   22.222   0.7010   22.582   1.0213 -0.3595352 1.238719 
1 1 1  -13   29    2 o   24.798   0.6148  608.489   28.411  588.155   34.163  654.095   51.162   24.178   0.7065   25.418   1.0064 -1.239811 1.229638 
1 1 1  -13   29    3 o   21.069   0.5898  432.152   23.177  406.774   27.748  490.725   42.155   20.110   0.6899   22.029   0.9568 -1.918829 1.179602 
1 1 1  -13   29    4 o   20.184   0.5930  408.715   22.295  404.885   26.946  417.029   39.699   20.066   0.6714   20.302   0.9777 -0.2358189 1.186069 
1 1 1  -13   29    5 o   23.371   0.6125  554.772   26.485  560.596   31.989  542.079   47.224   23.609   0.6775   23.132   1.0207 0.4768276 1.225088 
1 1 1  -13   29    6 o   10.206   0.5309  104.981   10.828  106.923   15.104  102.929   15.531   10.305   0.7329   10.108   0.7683 0.1976461 1.061745 
1 1 1  -13   29    7 o   9.9142   0.5253   98.691   10.393   89.951   14.307  108.460   15.125   9.4494   0.7570   10.379   0.7286 -0.9295483 1.050696 
1 1 1  -13   29    8 f   16.922   0.4606  287.777   15.572  284.327   21.455  291.617   22.637   16.817   0.6379   17.028   0.6647 -0.2103539 0.9212608 
1 1 1  -13   29    9 o   20.268   0.4634  412.240   18.760  397.194   25.702  429.395   27.444   19.875   0.6466   20.662   0.6641 -0.7868271 0.9268948 
1 1 1  -13   29   10 o   9.4224   0.5559   87.695   10.369   74.990   13.603  105.314   16.019   8.6242   0.7887   10.221   0.7837 -1.596517 1.111811 
1 1 1  -13   29   11 o   9.7462   0.5366   96.023   10.351   97.973   13.769   93.488   15.698   9.8661   0.6978   9.6263   0.8153 0.2397795 1.073162 
1 1 1  -13   29   12 o   14.653   0.4738  214.297   13.775  203.240   18.183  229.195   21.105   14.217   0.6395   15.089   0.6994 -0.8723230 0.9476487 
1 1 1  -13   29   13 o   31.951   0.5164  1026.01   32.950  979.354   45.162  1079.10   48.180   31.179   0.7243   32.724   0.7362 -1.545300 1.032701 
1 1 1  -13   29   14 o   9.6996   0.5564   98.474   10.371  113.280   13.642   78.198   15.965   10.610   0.6429   8.7888   0.9082 1.821734 1.112741 
1 1 1  -13   29   15 o   23.794   0.4872  567.958   23.126  539.259   31.348  602.225   34.255   23.140   0.6774   24.447   0.7006 -1.307634 0.9744922 
1 1 1  -13   29   16 o   21.780   0.4812  476.364   20.907  458.276   28.397  497.776   30.896   21.333   0.6656   22.226   0.6950 -0.8933907 0.9623125 
1 1 1  -13   29   17 o   13.629   0.4959  186.863   13.440  183.770   17.999  190.762   20.208   13.507   0.6663   13.751   0.7348 -0.2438831 0.9918497 
1 1 1  -13   29   18 o   14.561   0.6059  216.346   16.047  218.786   19.143  210.580   29.430   14.738   0.6494   14.383   1.0231 0.3552141 1.211817 
1 1 1  -13   29   19 o   10.917   0.6749  126.970   13.280  136.176   16.032  106.848   23.702   11.620   0.6899   10.214   1.1603 1.405869 1.349866 
1 1 1  -13   29   20 o   15.342   0.6119  243.428   17.357  251.760   21.099  225.982   30.531   15.800   0.6677   14.885   1.0256 0.9155006 1.223768 
1 1 1  -13   29   21 o   21.301   0.6201  475.213   24.114  498.510   29.158  424.796   42.894   22.227   0.6559   20.375   1.0526 1.852180 1.240255 
1 1 1  -13   29   22 o   12.080   0.6266  144.525   14.486  135.380   17.802  162.447   24.922   11.556   0.7702   12.604   0.9887 -1.047533 1.253261 
1 1 1  -13   29   23 o   8.5252   0.7069   70.933   11.697   60.608   14.551   89.791   19.666   7.7010   0.9447   9.3494   1.0517 -1.648400 1.413727 
1 1 1  -13   29   24 o   9.9021   0.7058  106.571   13.011  122.940   16.571   80.259   21.009   11.007   0.7527   8.7972   1.1941 2.209857 1.411534 
1 1 1  -13   29   25 o   12.493   0.6202  163.958   14.831  177.997   18.971  141.895   23.783   13.245   0.7162   11.742   1.0127 1.503429 1.240372 
1 1 1  -13   29   26 o   10.612   0.6641  114.059   13.685  109.049   17.230  122.621   22.525   10.331   0.8339   10.893   1.0339 -0.5619831 1.328297 
1 1 1  -13   29   27 o   22.011   0.7050  500.450   30.964  498.396   45.297  502.252   42.423   21.944   1.0321   22.079   0.9607 -0.1346416 1.410053 
1 1 1  -13   29   28 o   4.7947   1.0982   24.727   12.000   25.418   17.692   24.137   16.331   4.8563   1.5848   4.7331   1.5208 0.1232047 2.196452 
1 1 1  -13   29   29 o   10.938   0.7872  127.439   16.873  111.542   25.435  139.931   22.548   10.258   1.2398   11.618   0.9704 -1.359581 1.574408 
1 1 1  -13   29   30 o   12.856   0.6659  175.417   16.595  191.727   21.694  152.407   25.767   13.661   0.7940   12.051   1.0691 1.610710 1.331709 
1 1 1  -13   29   31 o   12.604   1.2310  171.176   31.031  171.176   31.031   0.0000   0.0000   12.604   1.2310  ?   ?       ?      ? 
1 1 1  -13   29   32 o   12.017   1.2703  157.729   30.530  157.729   30.530   0.0000   0.0000   12.017   1.2703  ?   ?       ?      ? 
1 1 1  -13   29   33 o   4.8879   1.3069   24.523   17.716   14.709   23.685   36.988   26.693   4.2753   1.7471   5.5004   1.9442 -1.225130 2.613894 
1 1 1  -13   29   34 o   7.8473   0.9797   64.042   13.137   85.255   26.968   57.443   15.042   8.3780   1.6681   7.3166   1.0279 1.061351 1.959369 
1 1 1  -13   29   35 f   11.807   0.7136  133.819   15.306  193.165   30.267  113.428   17.741   13.251   1.1420   10.363   0.8560 2.888127 1.427243 
1 1 1  -13   29   36 o   11.145   0.8006  136.771   15.996  140.503   30.026  135.293   18.902   10.997   1.3652   11.293   0.8369 -0.2962856 1.601271 
1 1 1  -13   30    1 o   9.5577   0.8705  110.743   13.375  136.822   16.432   59.555   23.022   11.658   0.7048   7.4576   1.5920 4.200187 1.740991 
1 1 1  -13   30    2 o   4.3785   1.0128   18.724   9.5925   18.715   11.366   18.747   17.883   4.2454   1.2527   4.5117   1.5917 -0.2662878 2.025532 
1 1 1  -13   30    3 o   14.688   0.5988  205.326   16.336  186.378   19.378  251.864   30.370   13.605   0.7122   15.771   0.9628 -2.165976 1.197588 
1 1 1  -13   30    4 o   26.830   0.6341  730.362   31.519  734.815   38.075  720.666   56.183   27.016   0.7047   26.644   1.0543 0.3721638 1.268142 
1 1 1  -13   30    5 o   8.8191   0.5990   78.597   10.553   79.757   14.633   77.339   15.233   8.8893   0.8230   8.7488   0.8706 0.1405430 1.198059 
1 1 1  -13   30    6 o   10.888   0.5364  121.395   11.480  141.870   15.885   99.010   16.609   11.874   0.6689   9.9021   0.8386 1.971978 1.072722 
1 1 1  -13   30    7 o   8.9380   0.5539   80.574   9.8705   80.449   13.439   80.720   14.545   8.9335   0.7522   8.9425   0.8132 -0.8980751E-02 1.107749 
1 1 1  -13   30    8 o   9.5565   0.5316   92.431   10.088   95.378   13.614   88.841   15.022   9.7314   0.6995   9.3817   0.8006 0.3497305 1.063127 
1 1 1  -13   30    9 o   21.344   0.4664  459.652   19.848  475.439   27.301  441.956   28.905   21.740   0.6279   20.948   0.6899 0.7922764 0.9328713 
1 1 1  -13   30   10 o   27.246   0.4914  747.847   26.742  747.888   36.896  747.801   38.815   27.252   0.6769   27.240   0.7125 0.1184464E-01 0.9827874 
1 1 1  -13   30   11 o   8.5886   0.5779   73.553   9.7108   70.067   12.374   79.142   15.668   8.3349   0.7423   8.8422   0.8860 -0.5073795 1.155841 
1 1 1  -13   30   12 o   27.374   0.4926  752.065   26.912  704.737   36.692  807.166   39.591   26.447   0.6937   28.302   0.6995 -1.854963 0.9851183 
1 1 1  -13   30   13 o   7.2788   0.6173   54.674   8.6881   58.348   11.190   49.097   13.786   7.6055   0.7356   6.9520   0.9915 0.6534781 1.234632 
1 1 1  -13   30   14 o   44.075   0.6180  1965.14   54.440  1868.21   75.680  2069.08   78.369   42.946   0.8811   45.205   0.8668 -2.259106 1.236019 
1 1 1  -13   30   15 o   11.827   0.5177  139.989   12.177  130.469   16.217  152.293   18.438   11.372   0.7130   12.281   0.7507 -0.9085646 1.035326 
1 1 1  -13   30   16 o   3.2560   0.8725   7.2440   7.5811   4.9079   9.4630   11.430   12.667   2.8589   1.1260   3.6531   1.3332 -0.7942073 1.745096 
1 1 1  -13   30   17 o   7.0313   0.6561   48.502   9.0573   41.045   11.556   60.377   14.583   6.3573   0.9089   7.7054   0.9463 -1.348085 1.312103 
1 1 1  -13   30   18 o   9.7764   0.5627   95.355   10.831   74.330   14.461  122.219   16.347   8.5594   0.8448   10.993   0.7435 -2.434046 1.125345 
1 1 1  -13   30   19 o   4.0592   0.8690   17.386   7.6878   19.534   10.006   14.289   12.012   4.2828   1.1457   3.8356   1.3070 0.4472599 1.738092 
1 1 1  -13   30   20 o   14.664   0.5105  217.621   14.945  216.162   20.479  219.282   21.858   14.617   0.7005   14.712   0.7429 -0.9449768E-01 1.021083 
1 1 1  -13   30   21 o   20.597   0.4964  428.920   20.421  418.806   28.032  440.355   29.807   20.344   0.6890   20.851   0.7148 -0.5074253 0.9927595 
1 1 1  -13   30   22 o   5.3058   0.8259   32.827   9.4591   50.874   12.484   8.5006   14.494   7.0599   0.8842   3.5517   1.3953 3.508212 1.651820 
1 1 1  -13   30   23 o   5.3408   0.8837   30.088   9.3272   22.298   12.361   40.389   14.214   4.5491   1.2959   6.1325   1.2019 -1.583393 1.767474 
1 1 1  -13   30   24 o   16.604   0.5211  279.789   17.275  270.684   23.605  290.290   25.350   16.319   0.7232   16.889   0.7505 -0.5701904 1.042243 
1 1 1  -13   30   25 o   6.8782   0.7571   48.948   10.398   46.662   14.209   51.584   15.255   6.7085   1.0590   7.0479   1.0822 -0.3394418 1.514214 
1 1 1  -13   30   26 o   10.162   0.7493  104.671   14.974  135.917   23.119   82.092   19.653   11.454   1.0092   8.8701   1.1078 2.583883 1.498606 
1 1 1  -13   30   27 o   6.0027   1.4407   40.288   17.077   0.0000   0.0000   40.288   17.077  ?   ?    6.0027   1.4407      ?      ? 
1 1 1  -13   30   28 o   4.1113   1.4733   16.698   15.379   0.0000   0.0000   16.698   15.379  ?   ?    4.1113   1.4733      ?      ? 
1 1 1  -13   30   29 o   13.129   0.7211  181.814   18.794  173.395   27.896  188.813   25.433   12.806   1.0892   13.453   0.9452 -0.6476536 1.442164 
1 1 1  -13   30   30 o   6.7046   1.1103   48.860   14.391   72.806   24.132   35.645   17.927   7.8991   1.5827   5.5102   1.5575 2.388927 2.220550 
1 1 1  -13   30   31 o   7.0754   1.0819   50.679   15.016   92.196   26.234   30.448   18.313   9.0580   1.4481   5.0927   1.6077 3.965275 2.163748 
1 1 1  -13   30   32 o   10.138   1.4023  115.838   28.432  115.838   28.432   0.0000   0.0000   10.138   1.4023  ?   ?       ?      ? 
1 1 1  -13   30   33 f   5.0559   1.8777   31.245   25.308   31.245   25.308   0.0000   0.0000   5.0559   1.8777  ?   ?       ?      ? 
1 1 1  -13   30   34 o   3.7579   1.0827   11.841   12.727  -0.8078   24.213   16.670   14.961   3.5790   1.6108   3.9368   1.4470 -0.3578761 2.165329 
1 1 1  -13   30   35 o   5.9611   1.0890   49.334   14.046   25.924   25.707   59.297   16.770   4.6483   1.8479   7.2738   1.1528 -2.625488 2.178014 
1 1 1  -13   31    1 o   34.651   0.6854  1218.23   44.730  1217.72   54.756  1219.25   77.549   34.726   0.7884   34.576   1.1214 0.1496010 1.370825 
1 1 1  -13   31    2 o   3.4377   0.9216   8.9201   8.8165   13.195   10.593  -0.7157   15.904   3.6821   1.2275   3.1932   1.3750 0.4889283 1.843160 
1 1 1  -13   31    3 o   25.286   0.6128  644.235   29.056  639.114   35.350  654.904   51.017   25.183   0.7019   25.390   1.0047 -0.2066326 1.225556 
1 1 1  -13   31    4 o   17.033   0.6131  301.244   19.327  315.348   23.595  272.488   33.692   17.696   0.6667   16.371   1.0290 1.325283 1.226119 
1 1 1  -13   31    5 o   11.217   0.5337  127.017   11.964  133.039   16.935  121.018   16.903   11.485   0.7373   10.949   0.7719 0.5356369 1.067436 
1 1 1  -13   31    6 o   30.107   0.5050  913.847   30.406  917.168   42.849  910.479   43.154   30.163   0.7103   30.050   0.7180 0.1128254 1.009991 
1 1 1  -13   31    7 o   9.6991   0.5533   94.147   10.673   87.289   14.200  103.051   16.180   9.2991   0.7635   10.099   0.8011 -0.8000078 1.106653 
1 1 1  -13   31    8 o   10.873   0.5076  119.199   10.944  118.975   14.556  119.490   16.599   10.868   0.6697   10.879   0.7629 -0.1164818E-01 1.015125 
1 1 1  -13   31    9 o   13.578   0.4872  188.077   13.033  202.464   17.441  169.886   19.612   14.184   0.6148   12.972   0.7559 1.212102 0.9743905 
1 1 1  -13   31   10 o   13.105   0.4902  174.323   12.731  183.629   17.178  162.985   18.961   13.504   0.6360   12.706   0.7461 0.7982035 0.9804532 
1 1 1  -13   31   11 o   18.845   0.5666  347.430   19.773  329.479   23.561  390.183   36.361   18.084   0.6514   19.605   0.9273 -1.520992 1.133288 
1 1 1  -13   31   12 o   36.834   0.6991  1380.58   51.496  1390.17   73.596  1371.39   72.081   36.955   0.9958   36.714   0.9817 0.2414169 1.398279 
1 1 1  -13   31   13 o   26.502   0.6224  716.823   31.325  698.440   53.038  726.670   38.818   26.178   1.0130   26.826   0.7235 -0.6478004 1.244871 
1 1 1  -13   31   14 o   10.929   0.6948  122.682   14.224  118.809   24.691  124.606   17.401   10.762   1.1472   11.096   0.7841 -0.3341618 1.389553 
1 1 1  -13   31   15 o   8.9262   0.7522   79.045   12.547   88.778   22.656   74.740   15.068   9.2769   1.2211   8.5754   0.8786 0.7015076 1.504301 
1 1 1  -13   31   16 o   10.053   0.7136   94.712   13.642  134.157   24.371   76.710   16.464   11.436   1.0655   8.6703   0.9494 2.766061 1.427128 
1 1 1  -13   31   17 o   5.9094   0.9490   42.935   10.851   19.954   19.812   52.782   12.969   4.6230   1.6704   7.1957   0.9012 -2.572672 1.897952 
1 1 1  -13   31   18 o   9.9657   0.7161   97.474   13.823  119.752   23.352   85.459   17.150   10.787   1.0825   9.1448   0.9377 1.641964 1.432112 
1 1 1  -13   31   19 o   27.518   0.5220  767.024   28.712  734.755   39.840  801.893   41.415   26.915   0.7401   28.120   0.7364 -1.204786 1.044041 
1 1 1  -13   31   20 f   19.183   0.5062  372.710   19.402  361.689   26.752  384.940   28.180   18.887   0.7082   19.479   0.7234 -0.5918293 1.012318 
1 1 1  -13   31   21 o   10.842   0.5952  119.025   12.832  110.798   17.064  129.734   19.468   10.421   0.8187   11.263   0.8642 -0.8425665 1.190484 
1 1 1  -13   31   22 o   6.1659   0.8172   41.256   9.5945   45.247   12.515   35.566   14.943   6.6332   0.9434   5.6985   1.3346 0.9347000 1.634323 
1 1 1  -13   31   23 o   3.4771   0.9801   7.9972   10.075  -1.9614   18.899   11.952   11.909   3.3552   1.4709   3.5991   1.2958 -0.2439229 1.960274 
1 1 1  -13   31   24 o   5.3889   1.0420   31.769   11.107   33.727   19.233   30.790   13.605   5.4851   1.6323   5.2927   1.2957 0.1924343 2.084032 
1 1 1  -13   31   25 o   3.3836   1.0024   4.1770   10.389   6.4873   19.729   3.2906   12.221   3.7813   1.5746   2.9859   1.2410 0.7954032 2.004869 
1 1 1  -13   31   26 o   5.5414   1.2639   33.920   13.697   0.0000   0.0000   33.920   13.697  ?   ?    5.5414   1.2639      ?      ? 
1 1 1  -13   31   27 o   3.9046   1.2738   16.191   11.430   0.0000   0.0000   16.191   11.430  ?   ?    3.9046   1.2738      ?      ? 
1 1 1  -13   31   28 o   8.1034   1.1581   70.534   18.769   0.0000   0.0000   70.534   18.769  ?   ?    8.1034   1.1581      ?      ? 
1 1 1  -13   31   29 o   8.4508   0.7506   70.843   11.403   88.760   22.455   64.617   13.236   9.0233   1.2443   7.8783   0.8400 1.145084 1.501292 
1 1 1  -13   31   30 o   8.8448   0.8590   85.224   15.014   86.923   23.120   83.985   19.743   8.8639   1.3041   8.8257   1.1185 0.3818798E-01 1.718088 
1 1 1  -13   31   31 o   3.8958   1.0369   14.860   9.3580   12.408   22.563   15.369   10.284   4.0561   1.6861   3.7354   1.2075 0.3206167 2.073866 
1 1 1  -13   31   32 o   3.3900   1.0210   3.3975   8.4638   18.214   23.605   1.2116   9.0666   4.3293   1.7535   2.4508   1.0463 1.878545 2.041962 
1 1 1  -13   31   33 o   8.1525   0.9874   74.217   14.127   88.527   27.095   68.875   16.556   8.3721   1.6766   7.9329   1.0435 0.4392166 1.974833 
1 1 1  -13   32    1 o   18.057   0.5577  326.410   17.678  322.820   20.514  336.766   34.845   17.914   0.5726   18.200   0.9573 -0.2862358 1.115441 
1 1 1  -13   32    2 o   6.2685   0.8577   39.261   9.9579   33.720   12.192   50.364   17.258   5.6495   1.1186   6.8876   1.3005 -1.238149 1.715423 
1 1 1  -13   32    3 o   20.165   0.6100  420.514   23.005  437.434   28.287  387.465   39.534   20.828   0.6791   19.503   1.0136 1.325008 1.220011 
1 1 1  -13   32    4 o   7.7803   0.6084   61.323   9.4465   55.961   13.180   66.987   13.546   7.4275   0.8873   8.1332   0.8328 -0.7057247 1.216853 
1 1 1  -13   32    5 o   19.736   0.4720  392.576   18.627  401.647   26.606  383.856   26.086   19.960   0.6665   19.512   0.6685 0.4475212 0.9439481 
1 1 1  -13   32    6 o   31.799   0.5201  1022.48   33.023  1088.39   46.670  956.408   46.732   32.837   0.7106   30.761   0.7596 2.075596 1.040191 
1 1 1  -13   32    7 o   16.783   0.4655  283.975   15.616  283.779   21.722  284.186   22.467   16.779   0.6473   16.787   0.6692 -0.7492065E-02 0.9310168 
1 1 1  -13   32    8 o   2.5053   0.7179   0.8774   6.2065   7.4196   7.9891  -9.0816   9.8570   2.9365   1.0607   2.0742   0.9675 0.8623104 1.435702 
1 1 1  -13   32    9 o   19.150   0.4600  370.044   17.550  372.190   23.832  367.503   25.939   19.218   0.6200   19.082   0.6797 0.1360950 0.9199957 
1 1 1  -13   32   10 o   3.7289   0.7942   14.961   6.3729   17.373   7.6577   9.5257   11.494   4.0498   0.9601   3.4080   1.2655 0.6417813 1.588436 
1 1 1  -13   32   11 o   13.095   0.6776  165.530   16.032  197.312   31.122  154.049   18.705   13.856   1.1231   12.334   0.7583 1.521787 1.355116 
1 1 1  -13   32   12 o   8.0504   0.9616   70.152   12.724   65.634   25.748   71.612   14.636   7.7114   1.7139   8.3893   0.8723 -0.6778989 1.923139 
1 1 1  -13   32   13 o   13.695   0.7504  191.412   20.429  164.026   27.838  223.367   30.071   12.626   1.1024   14.764   1.0184 -2.138423 1.500816 
1 1 1  -13   32   14 o   12.119   0.7926  151.421   19.200  151.911   26.753  150.902   27.572   12.145   1.1014   12.092   1.1401 0.5290985E-01 1.585164 
1 1 1  -13   32   15 o   5.2486   1.2051   29.431   14.878   36.640   19.407   19.154   23.171   5.7734   1.6166   4.7237   1.7878 1.049671 2.410293 
1 1 1  -13   32   16 o   7.4712   1.1275   60.375   16.181   53.765   21.143   69.720   25.139   6.9915   1.5525   7.9508   1.6355 -0.9592714 2.255047 
1 1 1  -13   32   17 o   10.427   0.7090  105.437   14.086  133.131   24.894   92.395   17.084   11.349   1.0968   9.5054   0.8986 1.843389 1.417911 
1 1 1  -13   32   18 o   11.636   0.6614  134.273   14.614  153.934   25.657  124.833   17.779   12.205   1.0510   11.066   0.8034 1.139740 1.322897 
1 1 1  -13   32   19 o   8.9487   0.7551   81.280   13.003   89.196   21.958   77.005   16.137   9.2403   1.1882   8.6572   0.9320 0.5831537 1.510107 
1 1 1  -13   32   20 f   6.7052   0.9789   47.718   12.078   54.101   21.174   44.639   14.705   6.9644   1.5590   6.4460   1.1843 0.5184493 1.957834 
1 1 1  -13   32   21 o   15.411   0.6236  234.078   18.739  289.541   31.027  202.228   23.512   16.770   0.9251   14.052   0.8366 2.717999 1.247289 
1 1 1  -13   32   22 o   11.684   0.6876  137.792   15.624  156.074   25.844  127.261   19.615   12.244   1.0553   11.123   0.8817 1.121514 1.375203 
1 1 1  -13   32   23 o   5.9989   0.9639   46.139   11.919   15.718   20.797   61.018   14.545   4.3220   1.6788   7.6759   0.9474 -3.353874 1.927703 
1 1 1  -13   32   24 o   14.648   0.6487  222.398   18.485  222.040   29.746  222.624   23.593   14.578   1.0202   14.718   0.8015 -0.1405001 1.297396 
1 1 1  -13   32   25 o   10.711   0.6425  117.026   13.765   0.0000   0.0000  117.026   13.765  ?   ?    10.711   0.6425      ?      ? 
1 1 1  -13   32   26 o   8.4768   0.9183   75.219   15.568   0.0000   0.0000   75.219   15.568  ?   ?    8.4768   0.9183      ?      ? 
1 1 1  -13   32   27 o   7.7829   0.7633   62.625   11.881   0.0000   0.0000   62.625   11.881  ?   ?    7.7829   0.7633      ?      ? 
1 1 1  -13   32   28 o   5.7535   0.9541   35.677   9.3872   40.802   20.387   34.297   10.575   5.8004   1.6681   5.7066   0.9266 0.9370852E-01 1.908164 
1 1 1  -13   32   29 o   8.0558   0.7830   67.413   11.076   77.025   22.121   64.198   12.796   8.2786   1.3360   7.8331   0.8168 0.4455237 1.565912 
1 1 1  -13   32   30 o   11.698   0.6451  136.670   14.042  170.676   26.014  122.688   16.681   12.562   1.0355   10.835   0.7698 1.726964 1.290243 
1 1 1  -13   32   31 o   8.7198   0.7191   76.021   10.863   96.708   22.672   69.856   12.377   9.2745   1.2223   8.1651   0.7579 1.109361 1.438159 
1 1 1  -13   32   32 o   6.9395   0.9373   44.298   10.292   83.792   24.715   36.012   11.320   8.2170   1.5609   5.6619   1.0379 2.555181 1.874512 
1 1 1  -13   33    1 o   8.9993   0.6740   81.846   12.132   81.846   12.132   0.0000   0.0000   8.9993   0.6740  ?   ?       ?      ? 
1 1 1  -13   33    2 o   9.1257   0.6512   84.100   11.886   84.100   11.886   0.0000   0.0000   9.1257   0.6512  ?   ?       ?      ? 
1 1 1  -13   33    3 o   7.3084   0.7493   54.112   10.952   54.112   10.952   0.0000   0.0000   7.3084   0.7493  ?   ?       ?      ? 
1 1 1  -13   33    4 o   13.012   0.5642  166.551   12.966  160.844   15.019  183.251   25.693   12.630   0.5946   13.393   0.9591 -0.7631989 1.128485 
1 1 1  -13   33    5 o   15.457   0.5599  244.463   15.019  246.573   17.413  238.335   29.676   15.646   0.5565   15.269   0.9718 0.3766956 1.119827 
1 1 1  -13   33    6 o   12.597   0.5963  163.495   12.473  165.257   14.189  157.502   26.166   12.808   0.5539   12.386   1.0562 0.4221325 1.192659 
1 1 1  -13   33    7 o   14.157   0.4350  200.794   12.028  195.659   15.341  208.985   19.376   13.937   0.5504   14.378   0.6738 -0.4407463 0.8700393 
1 1 1  -13   33    8 o   16.926   0.4231  286.115   13.967  276.431   17.739  301.910   22.655   16.568   0.5353   17.285   0.6554 -0.7166500 0.8462160 
1 1 1  -13   33    9 o   7.1508   0.8253   43.365   10.442   83.691   21.023   30.159   12.031   8.9962   1.1685   5.3053   1.1657 3.690912 1.650513 
1 1 1  -13   33   10 o   12.350   0.6578  141.318   14.757  192.168   29.029  123.596   17.137   13.668   1.0619   11.033   0.7766 2.634753 1.315612 
1 1 1  -13   33   11 o   5.7376   1.2867   35.246   16.590   42.311   24.759   29.489   22.350   6.1692   1.8556   5.3059   1.7830 0.8633237 2.573395 
1 1 1  -13   33   12 o   16.564   0.7371  281.743   24.389  295.718   35.575  269.349   33.501   16.948   1.0495   16.181   1.0352 0.7669849 1.474160 
1 1 1  -13   33   13 o   12.858   0.7893  171.237   20.256  158.261   28.537  184.415   28.756   12.351   1.1553   13.364   1.0759 -1.013629 1.578631 
1 1 1  -13   33   14 o   12.709   0.7728  167.201   19.574  166.545   26.587  167.976   28.924   12.700   1.0467   12.718   1.1371 -0.1829815E-01 1.545544 
1 1 1  -13   33   15 o   10.459   0.8635  112.512   17.789   88.455   23.682  143.665   26.949   9.1705   1.2912   11.748   1.1469 -2.577834 1.727044 
1 1 1  -13   33   16 o   13.677   0.7643  191.425   20.706  158.649   27.708  232.884   31.162   12.350   1.1218   15.004   1.0385 -2.654486 1.528685 
1 1 1  -13   33   17 o   17.513   0.7147  315.259   24.961  292.857   33.787  342.178   37.036   16.836   1.0034   18.190   1.0181 -1.353962 1.429451 
1 1 1  -13   33   18 f   11.702   0.8441  142.210   19.511  134.761   25.406  152.919   30.464   11.366   1.1176   12.037   1.2654 -0.6715145 1.688285 
1 1 1  -13   33   19 f   4.5527   1.2511   17.920   15.917   22.161   18.939   7.7169   29.373   4.6551   1.6385   4.4503   1.8911 0.2048302 2.502209 
1 1 1  -13   33   20 o   5.7080   1.3044   35.138   15.919   31.678   19.009   43.263   29.130   5.3127   1.6318   6.1034   2.0355 -0.7906704 2.608865 
1 1 1  -13   33   21 o   9.5785   0.7182   92.315   13.359  109.963   22.333   82.482   16.671   10.236   1.0910   8.9213   0.9343 1.314464 1.436365 
1 1 1  -13   33   22 o   4.2880   0.9763   20.972   9.8503   6.0886   19.323   26.198   11.450   3.7020   1.5513   4.8740   1.1859 -1.171963 1.952676 
1 1 1  -13   33   23 o   15.029   0.5559  207.331   15.338  302.681   29.795  172.951   17.891   17.066   0.8730   12.993   0.6885 4.072380 1.111786 
1 1 1  -13   33   24 o   10.413   0.6661  106.939   12.078  128.667   24.825  100.200   13.825   10.952   1.1333   9.8741   0.7001 1.078197 1.332113 
1 1 1  -13   33   25 o   11.232   0.6327  129.129   14.213   0.0000   0.0000  129.129   14.213  ?   ?    11.232   0.6327      ?      ? 
1 1 1  -13   33   26 o   7.6400   0.7234   60.279   11.054   0.0000   0.0000   60.279   11.054  ?   ?    7.6400   0.7234      ?      ? 
1 1 1  -13   33   27 o   6.6789   0.8518   46.861   11.379   0.0000   0.0000   46.861   11.379  ?   ?    6.6789   0.8518      ?      ? 
1 1 1  -13   33   28 o   4.6241   0.9920   17.100   8.9815   45.414   19.540   9.5155   10.113   6.0682   1.5906   3.1800   1.1858 2.888186 1.983990 
1 1 1  -13   33   29 o   6.7138   0.8935   49.831   9.8353   55.049   20.818   48.331   11.159   6.6615   1.5855   6.7661   0.8246 -0.1046576 1.787099 
1 1 1  -13   33   30 o   6.4774   0.9337   48.632   9.9706   50.346   21.189   48.145   11.300   6.2287   1.6677   6.7261   0.8400 -0.4973731 1.867324 
1 1 1  -13   34    1 o   19.377   0.5645  378.737   21.876  378.737   21.876   0.0000   0.0000   19.377   0.5645  ?   ?       ?      ? 
1 1 1  -13   34    2 f   15.481   0.5752  241.827   17.810  241.827   17.810   0.0000   0.0000   15.481   0.5752  ?   ?       ?      ? 
1 1 1  -13   34    3 o   13.179   0.5765  175.279   15.195  175.279   15.195   0.0000   0.0000   13.179   0.5765  ?   ?       ?      ? 
1 1 1  -13   34    4 o   8.2808   0.7732   75.495   10.049   78.691   11.455   64.825   20.930   8.8197   0.6494   7.7420   1.4034 1.077681 1.546357 
1 1 1  -13   34    5 o   8.1801   0.7154   67.245   9.4821   66.140   10.622   71.583   21.039   8.0841   0.6570   8.2761   1.2711 -0.1920033 1.430820 
1 1 1  -13   34    6 o   10.157   0.5874   92.138   10.315   81.016   11.642  132.730   22.242   8.9473   0.6506   11.367   0.9783 -2.420178 1.174893 
1 1 1  -13   34    7 o   27.120   0.5459  721.000   26.119  691.948   30.202  807.190   52.021   26.178   0.5768   28.062   0.9269 -1.884008 1.091716 
1 1 1  -13   34    8 o   6.5988   1.1447   48.723   15.386   33.268   21.587   64.684   21.937   5.5110   1.7461   7.6865   1.4807 -2.175467 2.289402 
1 1 1  -13   34    9 o   8.9487   0.9530   85.639   16.537   98.061   23.569   73.594   23.209   9.6858   1.2167   8.2115   1.4670 1.474287 1.905913 
1 1 1  -13   34   10 o   5.9402   1.1697   39.570   15.115   53.866   21.002   24.207   21.772   6.9639   1.5480   4.9166   1.7539 2.047384 2.339364 
1 1 1  -13   34   11 o   17.189   0.7326  305.472   25.152  307.404   36.543  303.732   34.673   17.227   1.0606   17.151   1.0108 0.7601166E-01 1.465104 
1 1 1  -13   34   12 o   4.1833   1.1216   2.1877   15.443   34.034   22.805 -24.7809   20.986   5.5561   1.7984   2.8105   1.3408 2.745526 2.243222 
1 1 1  -13   34   13 o   4.2856   1.2076   12.706   15.520   16.742   23.154   9.4132   20.913   4.5377   1.7689   4.0335   1.6443 0.5042348 2.415116 
1 1 1  -13   34   14 o   11.418   0.8040  134.993   18.279  120.605   24.625  152.652   27.281   10.742   1.1462   12.094   1.1279 -1.351452 1.608083 
1 1 1  -13   34   15 o   10.520   0.8663  118.921   17.795  132.926   23.804  101.181   26.792   11.307   1.0526   9.7339   1.3762 1.573119 1.732626 
1 1 1  -13   34   16 o   13.474   0.7728  188.740   20.772  176.037   28.178  203.861   30.742   12.984   1.0851   13.964   1.1007 -0.9799309 1.545629 
1 1 1  -13   34   17 o   14.862   0.7445  228.398   22.025  204.738   29.566  257.896   33.013   14.003   1.0557   15.720   1.0500 -1.716674 1.488976 
1 1 1  -13   34   18 o   10.215   0.9472  106.466   18.846   85.967   23.668  141.980   31.153   8.9498   1.3222   11.481   1.3567 -2.531278 1.894456 
1 1 1  -13   34   19 o   11.849   0.8938  147.828   20.444  140.449   25.520  161.049   34.159   11.537   1.1060   12.161   1.4045 -0.6239128 1.787655 
1 1 1  -13   34   20 o   4.4230   1.2245   8.8154   15.409  -3.6879   18.439   37.758   28.054   3.1856   1.4218   5.6604   1.9940 -2.474736 2.448972 
1 1 1  -13   34   21 o   15.532   0.7889  249.082   24.076  209.022   30.803  311.975   38.596   13.996   1.1005   17.069   1.1306 -3.073005 1.577749 
1 1 1  -13   34   22 o   5.9888   1.2490   32.925   16.134   14.575   19.147   77.860   29.961   4.0768   1.6030   7.9007   1.9159 -3.823951 2.498012 
1 1 1  -13   34   23 o   14.201   0.8120  212.626   22.651  192.286   28.940  244.790   36.392   13.406   1.0794   14.997   1.2133 -1.591242 1.623929 
1 1 1  -13   34   24 o   7.7734   0.7073   62.376   10.996   0.0000   0.0000   62.376   10.996  ?   ?    7.7734   0.7073      ?      ? 
1 1 1  -13   34   25 f   10.053   0.6620  104.221   13.309   0.0000   0.0000  104.221   13.309  ?   ?    10.053   0.6620      ?      ? 
1 1 1  -13   34   26 o   5.1948   0.9813   29.727   9.8219   0.0000   0.0000   29.727   9.8219  ?   ?    5.1948   0.9813      ?      ? 
1 1 1  -13   34   27 o   5.3680   1.0056   32.028   9.5874   40.450   20.505   29.672   10.846   5.6146   1.6887   5.1215   1.0922 0.4931059 2.011125 
1 1 1  -13   34   28 o   5.3669   1.0007   31.795   9.7429   43.692   19.770   27.978   11.197   5.8200   1.6323   4.9138   1.1583 0.9062090 2.001497 
1 1 1  -13   35    1 o   5.7262   1.0343   34.875   11.409   34.875   11.409   0.0000   0.0000   5.7262   1.0343  ?   ?       ?      ? 
1 1 1  -13   35    2 o   10.217   0.6576  105.866   13.437  105.866   13.437   0.0000   0.0000   10.217   0.6576  ?   ?       ?      ? 
1 1 1  -13   35    3 o   3.7168   0.9648   12.154   8.6262   12.240   10.029   11.909   16.912   3.5197   1.1943   3.9139   1.5157 -0.3941951 1.929670 
1 1 1  -13   35    4 f   11.961   0.5792  142.258   12.304  137.752   14.312  155.021   24.086   11.665   0.6135   12.257   0.9826 -0.5924187 1.158351 
1 1 1  -13   35    5 o   5.0000   0.9491   21.317   8.3444   16.165   9.3432   41.621   18.549   3.8935   1.1321   6.1065   1.5237 -2.212966 1.898246 
1 1 1  -13   35    6 o   5.1474   0.9292   28.091   8.0676   28.233   8.8829   27.422   19.277   5.2508   0.8459   5.0441   1.6546 0.2066355 1.858312 
1 1 1  -13   35    7 o   7.3438   1.0879   60.106   15.462   57.619   22.132   62.478   21.611   7.1707   1.5854   7.5169   1.4901 -0.3462725 2.175755 
1 1 1  -13   35    8 o   7.1243   1.0957   56.847   15.169   53.149   21.751   60.347   21.164   6.8661   1.6116   7.3825   1.4849 -0.5164223 2.191388 
1 1 1  -13   35    9 o   21.278   0.7061  470.339   29.890  418.750   42.410  521.255   42.132   20.071   1.0565   22.484   0.9369 -2.413647 1.412108 
1 1 1  -13   35   10 o   11.967   0.7914  149.716   18.920  140.843   26.573  158.839   26.945   11.595   1.1459   12.339   1.0918 -0.7443647 1.582767 
1 1 1  -13   35   11 o   9.0806   0.9775   87.467   17.664   99.075   26.520   78.211   23.682   9.6185   1.3786   8.5428   1.3861 1.075633 1.954943 
1 1 1  -13   35   12 o   12.053   0.8374  153.089   20.165  154.432   29.246  151.872   27.840   12.090   1.2095   12.016   1.1584 0.7406712E-01 1.674774 
1 1 1  -13   35   13 o   15.429   0.7601  249.205   23.438  245.014   33.566  253.193   32.743   15.287   1.0978   15.570   1.0515 -0.2828407 1.520132 
1 1 1  -13   35   14 o   3.6143   1.0839   3.6074   13.769   8.8694   18.511  -2.9091   20.600   3.8033   1.5483   3.4254   1.5173 0.3779299 2.167798 
1 1 1  -13   35   15 o   15.306   0.7418  248.030   22.429  266.939   30.300  225.109   33.359   16.025   0.9454   14.588   1.1434 1.436729 1.483617 
1 1 1  -13   35   16 o   9.1765   1.0044   90.314   17.706   71.334   23.039  117.695   27.672   7.9322   1.5074   10.421   1.3278 -2.488466 2.008756 
1 1 1  -13   35   17 o   5.1295   1.2766   24.540   15.569   14.514   18.682   47.328   28.167   4.0778   1.5892   6.1812   1.9984 -2.103377 2.553242 
1 1 1  -13   35   18 o   6.2670   1.2922   44.924   16.299   37.916   19.692   60.171   29.046   5.6480   1.6438   6.8860   1.9942 -1.237988 2.584424 
1 1 1  -13   35   19 o   7.1914   1.2272   58.025   16.952   45.062   20.904   82.927   28.973   6.1272   1.6632   8.2556   1.8051 -2.128472 2.454495 
1 1 1  -13   35   20 o   3.5442   1.0796   2.0915   14.535   12.739   17.273 -23.7340   26.900   3.8664   1.5218   3.2220   1.5318 0.6444094 2.159219 
1 1 1  -13   35   21 o   17.851   0.7564  335.505   26.692  302.539   34.676  383.445   41.816   16.839   1.0296   18.864   1.1084 -2.024603 1.512810 
1 1 1  -13   35   22 o   11.670   0.8916  145.529   20.056  131.094   24.785  172.907   34.134   10.978   1.1289   12.363   1.3805 -1.384980 1.783277 
1 1 1  -13   35   23 o   3.4543   1.0692   2.8410   13.611   3.2637   16.954   2.0748   22.827   3.2844   1.4169   3.6243   1.6017 -0.3399508 2.138465 
1 1 1  -13   35   24 o   7.4633   1.8556   72.829   27.579   0.0000   0.0000   72.829   27.579  ?   ?    7.4633   1.8556      ?      ? 
1 1 1  -13   35   25 o   7.1023   1.8423   67.304   26.392   0.0000   0.0000   67.304   26.392  ?   ?    7.1023   1.8423      ?      ? 
1 1 1  -13   35   26 o   2.1481   0.8968   1.7263   6.4226   0.0000   0.0000   1.7263   6.4226  ?   ?    2.1481   0.8968      ?      ? 
1 1 1  -13   36    1 f   7.3613   0.8179   55.636   12.042   55.636   12.042   0.0000   0.0000   7.3613   0.8179  ?   ?       ?      ? 
1 1 1  -13   36    2 o   8.8460   0.7021   79.787   12.421   79.787   12.421   0.0000   0.0000   8.8460   0.7021  ?   ?       ?      ? 
1 1 1  -13   36    3 o   10.746   0.6215  118.609   11.811  118.125   13.802  119.934   22.828   10.781   0.6401   10.712   1.0656 0.6920528E-01 1.243063 
1 1 1  -13   36    4 o   6.8616   0.8571   51.216   9.4984   51.726   10.803   49.481   19.936   7.1103   0.7597   6.6129   1.5366 0.4973688 1.714169 
1 1 1  -13   36    5 o   4.0109   0.9700   15.278   7.7647   14.920   8.5327   17.003   18.727   3.7301   1.0811   4.2917   1.6110 -0.5615642 1.940079 
1 1 1  -13   36    6 o   4.2932   0.9151   21.757   8.3459   25.461   9.3340   6.9893   18.638   4.8682   0.9923   3.7182   1.5379 1.150012 1.830264 
1 1 1  -13   36    7 o   12.792   0.7635  172.107   19.465  160.977   28.019  182.489   27.062   12.361   1.1334   13.223   1.0233 -0.8623304 1.526940 
1 1 1  -13   36    8 o   7.4501   1.0707   62.812   15.683   41.469   21.958   85.038   22.407   5.9727   1.7351   8.9274   1.2550 -2.954703 2.141419 
1 1 1  -13   36    9 o   15.817   0.7142  261.380   22.587  258.313   32.135  264.375   31.754   15.717   1.0223   15.917   0.9975 -0.2000694 1.428336 
1 1 1  -13   36   10 o   21.289   0.7076  474.700   29.941  412.439   41.997  539.055   42.697   19.810   1.0600   22.767   0.9377 -2.957994 1.415244 
1 1 1  -13   36   11 o   3.5849   1.0707   2.5807   13.574  -6.9509   18.753   13.071   19.674   3.0972   1.4036   4.0725   1.6174 -0.9752793 2.141488 
1 1 1  -13   36   12 o   7.3924   1.1682   63.876   16.815   66.880   24.558   61.225   23.073   7.5479   1.6710   7.2368   1.6329 0.3110795 2.336350 
1 1 1  -13   36   13 o   14.893   0.7613  235.379   22.662  246.226   32.749  225.414   31.390   15.223   1.0756   14.564   1.0777 0.6592083 1.522644 
1 1 1  -13   36   14 o   4.0877   1.1755   12.533   15.028   14.002   22.221   11.295   20.401   4.2019   1.7016   3.9735   1.6224 0.2283521 2.351062 
1 1 1  -13   36   15 o   5.6994   1.2280   38.905   14.949   38.305   18.795   39.938   24.662   5.6866   1.5904   5.7123   1.8714 -0.2575064E-01 2.455921 
1 1 1  -13   36   16 o   6.9468   1.1440   64.352   16.759   84.164   20.838   28.068   28.201   8.8191   1.1814   5.0745   1.9594 3.744557 2.288047 
1 1 1  -13   36   17 o   7.8642   1.1897   67.700   17.449   51.815   21.210  100.959   30.690   6.5748   1.6228   9.1536   1.7400 -2.578751 2.379329 
1 1 1  -13   36   18 o   11.913   0.8761  152.507   20.236  142.297   25.354  170.426   33.589   11.487   1.1036   12.339   1.3611 -0.8524866 1.752291 
1 1 1  -13   36   19 o   5.3274   1.1988   19.968   15.806  -2.4543   18.906   72.026   28.808   3.2057   1.4346   7.4491   1.9212 -4.243365 2.397687 
1 1 1  -13   36   20 o   3.9287   1.1826   9.5060   14.893   8.4881   17.482   12.200   28.441   3.5795   1.4857   4.2780   1.8404 -0.6985352 2.365242 
1 1 1  -13   36   21 o   4.7177   1.1688   26.996   15.004   37.773   18.467   6.0650   25.736   5.5222   1.5875   3.9131   1.7160 1.609137 2.337693 
1 1 1  -13   36   22 o   7.5980   1.1063   70.687   16.225   72.453   21.038   68.095   25.489   7.9524   1.3227   7.2435   1.7736 0.7088523 2.212566 
1 1 1  -13   36   23 o   5.3731   1.9043   39.643   25.624   0.0000   0.0000   39.643   25.624  ?   ?    5.3731   1.9043      ?      ? 
1 1 1  -13   37    1 o   7.5467   0.7597   58.726   11.466   58.726   11.466   0.0000   0.0000   7.5467   0.7597  ?   ?       ?      ? 
1 1 1  -13   37    2 o   7.1176   0.8128   53.684   9.9363   52.242   11.579   57.715   19.352   7.1019   0.8152   7.1334   1.4064 -0.3146458E-01 1.625605 
1 1 1  -13   37    3 o   9.3916   0.6466   85.082   10.681   77.952   12.240  107.841   21.869   8.7139   0.7023   10.069   1.0859 -1.355387 1.293238 
1 1 1  -13   37    4 o   3.3642   0.9238   8.0697   7.4965   6.7913   8.4035   13.051   16.589   2.8559   1.0777   3.8725   1.5007 -1.016659 1.847577 
1 1 1  -13   37    5 o   2.9916   0.9004   1.9453   7.6558   0.5372   8.5286   7.7876   17.372   2.3696   1.0133   3.6136   1.4887 -1.244015 1.800856 
1 1 1  -13   37    6 o   10.088   0.8666  111.217   17.282  100.357   25.491  120.454   23.510   9.5567   1.3337   10.620   1.1069 -1.062919 1.733205 
1 1 1  -13   37    7 o   8.8315   0.9651   86.843   16.405  105.301   23.788   70.101   22.655   9.8659   1.2056   7.7970   1.5073 2.068830 1.930115 
1 1 1  -13   37    8 o   12.865   0.7738  176.644   19.859  193.554   28.514  160.716   27.674   13.490   1.0568   12.240   1.1304 1.250129 1.547510 
1 1 1  -13   37    9 o   6.3915   1.1792   48.979   15.248   45.705   21.358   52.382   21.776   6.1614   1.6848   6.6216   1.6502 -0.4601660 2.358330 
1 1 1  -13   37   10 o   14.701   0.7395  229.755   21.733  221.255   30.438  238.594   31.041   14.415   1.0558   14.987   1.0356 -0.5714130 1.478908 
1 1 1  -13   37   11 o   4.4667   1.1389   19.236   13.725   7.1380   18.769   33.141   20.122   3.6552   1.5301   5.2782   1.6873 -1.623006 2.277751 
1 1 1  -13   37   12 o   7.7912   1.1353   71.589   17.100   80.595   24.815   63.446   23.598   8.3090   1.5503   7.2733   1.6589 1.035681 2.270574 
1 1 1  -13   37   13 o   6.5444   1.2322   52.688   16.412   54.630   23.645   50.883   22.797   6.6560   1.7522   6.4328   1.7330 0.2232594 2.464459 
1 1 1  -13   37   14 o   6.0130   1.3189   46.000   17.492   47.235   23.393   44.432   26.343   6.1364   1.7933   5.8896   1.9344 0.2467899 2.637758 
1 1 1  -13   37   15 o   6.3315   1.2757   49.208   16.499   43.102   20.745   59.721   27.220   5.8990   1.6783   6.7640   1.9218 -0.8650331 2.551461 
1 1 1  -13   37   16 o   4.9375   1.2028   30.458   15.577   39.990   18.823   9.7489   27.745   5.7071   1.5900   4.1679   1.8053 1.539177 2.405626 
1 1 1  -13   37   17 o   7.2041   1.2163   59.808   17.148   40.678   21.281   95.225   28.956   5.6571   1.7246   8.7511   1.7157 -3.094026 2.432680 
1 1 1  -13   37   18 o   4.5534   1.2305   23.831   15.606   27.955   18.891   14.964   27.697   4.7883   1.6391   4.3185   1.8358 0.4698143 2.461022 
1 1 1  -13   37   19 o   5.1260   1.2931   29.811   15.806   20.883   18.972   50.066   28.576   4.2966   1.6198   5.9555   2.0160 -1.658845 2.586123 
1 1 1  -13   37   20 o   4.0444   1.1389   16.344   14.508   24.181   17.719   0.4050   25.268   4.4624   1.5833   3.6264   1.6376 0.8359809 2.277875 
1 1 1  -13   38    1 o   18.199   0.5733  338.048   20.869  338.048   20.869   0.0000   0.0000   18.199   0.5733  ?   ?       ?      ? 
1 1 1  -13   38    2 o   5.3300   0.9649   30.858   9.4828   28.309   11.102   37.737   18.235   5.0365   1.1299   5.6234   1.5644 -0.5868406 1.929757 
1 1 1  -13   38    3 o   5.3571   0.8472   39.341   8.9416   49.303   10.449   12.097   17.280   6.8986   0.7574   3.8157   1.5157 3.082873 1.694343 
1 1 1  -13   38    4 o   12.520   0.5929  160.210   14.397  150.073   18.036  178.012   23.901   12.039   0.7490   13.000   0.9193 -0.9608974 1.185808 
1 1 1  -13   38    5 o   6.0798   1.3166   37.311   16.887   76.900   31.790   21.750   19.931   7.6650   2.0384   4.4946   1.6669 3.170403 2.633165 
1 1 1  -13   38    6 o   5.8776   1.2447   46.212   16.635   23.335   31.405   55.133   19.612   4.8918   2.0069   6.8634   1.4728 -1.971615 2.489356 
1 1 1  -13   38    7 o   4.5831   1.1369   22.915   13.481   33.262   18.983   12.385   19.150   5.2506   1.6337   3.9155   1.5817 1.335087 2.273897 
1 1 1  -13   38    8 f   4.0067   1.1263   14.056   13.563   17.526   19.298   10.671   19.065   4.2002   1.6212   3.8132   1.5640 0.3869689 2.252582 
1 1 1  -13   38    9 o   7.8389   1.0417   71.783   15.902   82.737   22.552   60.951   22.426   8.5950   1.3119   7.0829   1.6185 1.512069 2.083424 
1 1 1  -13   38   10 o   5.3202   1.2135   35.108   14.690   33.154   20.331   37.242   21.248   5.1864   1.6992   5.4540   1.7328 -0.2675714 2.426911 
1 1 1  -13   38   11 o   6.4626   1.1381   51.111   14.899   38.634   20.475   65.153   21.722   5.5506   1.6915   7.3746   1.5232 -1.824031 2.276244 
1 1 1  -13   38   12 f   10.996   0.8495  133.906   18.650  129.858   25.491  138.568   27.357   10.841   1.1757   11.151   1.2266 -0.3108606 1.699096 
1 1 1  -13   38   13 o   3.7828   1.1449   6.2736   16.105   16.790   20.955  -8.9038   25.174   4.1633   1.6641   3.4023   1.5729 0.7610817 2.289827 
1 1 1  -13   38   14 o   3.8902   1.1286   5.9155   16.384   27.592   21.273 -25.6904   25.687   4.7642   1.7294   3.0163   1.4507 1.747932 2.257297 
1 1 1  -13   38   15 o   6.0505   1.2948   50.812   18.092   63.545   23.670   32.919   28.059   7.0446   1.6996   5.0563   1.9539 1.988316 2.589664 
1 1 1  -13   38   16 o   3.3486   1.0687  -3.2063   13.672  -8.8552   16.188   10.850   25.536   2.6901   1.2498   4.0072   1.7338 -1.317132 2.137301 
1 1 1  -13   38   17 o   7.9261   1.1820   76.019   17.685   61.618   22.064  101.893   29.575   6.9613   1.6159   8.8908   1.7255 -1.929511 2.363955 
1 1 1  -13   39    1 o   2.4864   1.0776   0.3169   9.8962   0.3169   9.8962   0.0000   0.0000   2.4864   1.0776  ?   ?       ?      ? 
1 1 1  -13   39    2 o   5.2973   0.8809   31.101   8.7545   28.143   10.664   37.217   15.333   4.9938   1.0976   5.6008   1.3782 -0.6069837 1.761855 
1 1 1  -13   39    3 o   7.9782   0.6458   64.221   9.3282   59.643   10.912   76.647   17.977   7.5705   0.7207   8.3858   1.0719 -0.8153186 1.291637 
1 1 1  -13   39    4 o   5.0570   1.1927   26.352   13.580   50.419   24.824   16.074   16.222   6.1693   1.8586   3.9446   1.4952 2.224725 2.385366 
1 1 1  -13   39    5 o   10.516   0.9472  123.977   19.374  136.785   31.762  116.388   24.449   10.807   1.4695   10.225   1.1956 0.5825491 1.894439 
1 1 1  -13   39    6 o   13.251   0.9102  200.941   22.816  190.117   38.065  207.010   28.503   12.691   1.4997   13.810   1.0320 -1.118957 1.820416 
1 1 1  -13   39    7 o   3.5466   1.1334 -14.8944   15.588   24.676   29.878 -29.6928   18.272   4.7474   1.9537   2.3458   1.1496 2.401558 2.266865 
1 1 1  -13   39    8 o   2.9965   1.0063 -15.8510   15.011 -11.9434   26.474 -17.7026   18.224   3.3748   1.5780   2.6182   1.2492 0.7565873 2.012586 
1 1 1  -13   39    9 o   5.5545   1.3140   39.877   16.733   50.737   27.509   33.498   21.082   6.0108   1.9768   5.0983   1.7316 0.9124947 2.627993 
1 1 1  -13   39   10 o   11.001   0.9451  140.532   20.344  137.633   31.787  142.544   26.477   10.734   1.4807   11.269   1.1748 -0.5351601 1.890117 
1 1 1  -13   39   11 f   10.990   0.9962  140.613   21.489  178.857   32.075  109.470   28.944   12.470   1.2861   9.5102   1.5218 2.959470 1.992449 
1 1 1  -13   39   12 o   4.0537   1.2333   10.311   18.525   23.288   26.517  -2.0615   25.891   4.5321   1.8500   3.5753   1.6314 0.9568357 2.466575 
1 1 1  -12    0    1 o   24.085   0.6834  583.886   32.783  580.321   47.001  587.263   45.747   24.010   0.9825   24.159   0.9501 -0.000000 0.000000 
1 1 1  -12    0    2 o   7.8817   0.9080   68.223   12.676   55.300   18.318   80.099   17.560   7.0013   1.4881   8.7620   1.0407 -0.000000 0.000000 
1 1 1  -12    0    3 o   23.565   0.6694  558.973   31.423  550.771   44.770  566.936   44.114   23.392   0.9607   23.738   0.9324 -0.000000 0.000000 
1 1 1  -12    0    4 o   51.817   0.9497  2698.42   98.264  2733.75  139.436  2663.56  138.501   52.155   1.3387   51.478   1.3473 -0.000000 0.000000 
1 1 1  -12    0    5 o   58.816   1.0364  3478.21  121.712  3579.03  172.839  3379.03  171.423   59.666   1.4503   57.965   1.4809 -0.000000 0.000000 
1 1 1  -12    0    6 o   33.414   0.7306  1121.34   48.711  1150.24   69.580  1093.57   68.217   33.838   1.0303   32.991   1.0362 -0.000000 0.000000 
1 1 1  -12    0    7 o   57.688   1.0135  3345.03  116.762  3382.43  165.852  3308.28  164.410   58.009   1.4315   57.367   1.4350 -0.000000 0.000000 
1 1 1  -12    0    8 o   38.436   0.7710  1483.04   59.127  1552.81   84.428  1415.88   82.832   39.328   1.0752   37.545   1.1053 -0.000000 0.000000 
1 1 1  -12    0    9 o   12.702   0.6040  163.644   15.176  164.291   21.817  163.038   21.124   12.724   0.8666   12.680   0.8415 -0.000000 0.000000 
1 1 1  -12    0   10 o   24.994   0.6306  627.305   31.422  639.597   45.192  615.802   43.718   25.231   0.8982   24.757   0.8855 -0.000000 0.000000 
1 1 1  -12    0   11 o   26.893   0.6421  726.953   34.407  708.978   49.421  743.860   47.932   26.566   0.9328   27.220   0.8825 -0.000000 0.000000 
1 1 1  -12    0   12 o   45.756   0.8415  2100.11   76.877  2130.22  109.630  2070.99  107.834   46.079   1.1914   45.433   1.1886 -0.000000 0.000000 
1 1 1  -12    0   13 o   29.618   0.6620  881.359   39.081  857.274   56.092  904.079   54.480   29.220   0.9622   30.016   0.9094 -0.000000 0.000000 
1 1 1  -12    0   14 o   22.368   0.5979  502.843   26.649  498.906   38.186  506.581   37.208   22.280   0.8599   22.455   0.8311 -0.000000 0.000000 
1 1 1  -12    0   15 o   12.138   0.8367  149.499   20.091   0.0000   0.0000  149.499   20.091   12.138   0.8367   12.138   0.8367 -0.000000 0.000000 
1 1 1  -12    0   16 o   10.053   0.9646  103.885   18.984   0.0000   0.0000  103.885   18.984   10.053   0.9646   10.053   0.9646 -0.000000 0.000000 
1 1 1  -12    0   17 o   83.369   1.9022  6979.34  316.797   0.0000   0.0000  6979.34  316.797   83.369   1.9022   83.369   1.9022 -0.000000 0.000000 
1 1 1  -12    0   18 o   69.217   1.6200  4807.73  223.989   0.0000   0.0000  4807.73  223.989   69.217   1.6200   69.217   1.6200 -0.000000 0.000000 
1 1 1  -12    0   19 o   46.826   1.2059  2199.58  112.766  2199.58  112.766   0.0000   0.0000   46.826   1.2059   46.826   1.2059 -0.000000 0.000000 
1 1 1  -12    0   20 o   86.943   1.9813  7596.57  344.120  7596.57  344.120   0.0000   0.0000   86.943   1.9813   86.943   1.9813 -0.000000 0.000000 
1 1 1  -12    0   21 o   56.450   1.3809  3197.51  155.688  3197.51  155.688   0.0000   0.0000   56.450   1.3809   56.450   1.3809 -0.000000 0.000000 
1 1 1  -12    0   22 o   44.864   1.1728  2019.52  105.074  2019.52  105.074   0.0000   0.0000   44.864   1.1728   44.864   1.1728 -0.000000 0.000000 
1 1 1  -12    0   23 o   86.211   1.3988  7482.74  240.564  7920.89  339.885  7042.92  340.532   88.761   1.9166   83.660   2.0379 -0.000000 0.000000 
1 1 1  -12    0   24 o   2.3235   1.0350   2.2138   10.090   4.2250   15.155   0.6122   13.524   2.4798   1.5364   2.1671   1.3873 -0.000000 0.000000 
1 1 1  -12    0   25 o   46.305   0.8557  2152.44   79.121  2140.80  111.051  2164.44  112.756   46.179   1.2043   46.432   1.2161 -0.000000 0.000000 
1 1 1  -12    0   26 o   83.708   1.3618  7056.02  227.700  6977.25  321.062  7135.74  322.979   83.236   1.9310   84.181   1.9206 -0.000000 0.000000 
1 1 1  -12    0   27 o   77.632   1.2762  6074.48  197.840  5864.99  278.712  6287.23  280.876   76.272   1.8295   78.991   1.7799 -0.000000 0.000000 
1 1 1  -12    0   28 o   56.188   0.9875  3176.87  110.789  3216.95  155.534  3135.58  157.851   56.554   1.3769   55.823   1.4159 -0.000000 0.000000 
1 1 1  -12    0   29 o   17.910   0.6504  323.931   23.105  323.321   31.643  324.629   33.815   17.897   0.8890   17.922   0.9495 -0.000000 0.000000 
1 1 1  -12    0   30 o   3.0848   1.2267   9.4496   11.883   1.1708   15.329   21.918   18.811   2.3250   1.4838   3.8445   1.9538 -0.000000 0.000000 
1 1 1  -12    0   31 f   4.2643   1.2983   26.865   12.519   34.329   16.149   15.623   19.820   5.1278   1.7536   3.4007   1.9150 -0.000000 0.000000 
1 1 1  -12    0   32 o   33.635   0.7295  1137.45   48.945  1106.05   67.928  1171.36   70.586   33.152   1.0267   34.118   1.0366 -0.000000 0.000000 
1 1 1  -12    0   33 o   2.4719   1.0983   0.8385   12.119   9.7690   15.893 -11.5695   18.733   2.8526   1.6683   2.0911   1.4288 -0.000000 0.000000 
1 1 1  -12    0   34 o   2.8908   1.1921   3.4643   12.479  -9.5329   16.365   21.522   19.289   1.9734   1.3449   3.8082   1.9686 -0.000000 0.000000 
1 1 1  -12    0   35 o   25.205   0.6738  638.875   33.805  609.014   46.334  672.863   49.432   24.575   0.9459   25.834   0.9597 -0.000000 0.000000 
1 1 1  -12    0   36 o   8.9910   0.9470   86.677   15.726   86.677   20.888   86.678   23.893   9.0436   1.2168   8.9385   1.4513 -0.000000 0.000000 
1 1 1  -12    0   37 o   21.748   0.6724  476.755   29.058  460.210   39.556  496.151   42.828   21.342   0.9307   22.155   0.9708 -0.000000 0.000000 
1 1 1  -12    0   38 o   40.506   0.8192  1657.47   66.173  1665.40   91.600  1648.81   95.700   40.617   1.1296   40.394   1.1869 -0.000000 0.000000 
1 1 1  -12    0   39 o   30.709   0.7244  950.839   44.301  933.028   60.635  971.232   64.883   30.407   0.9995   31.012   1.0488 -0.000000 0.000000 
1 1 1  -12    0   40 o   9.8626   1.4528  104.594   26.832   0.0000   0.0000  104.594   26.832   9.8626   1.4528   9.8626   1.4528 -0.000000 0.000000 
1 1 1  -12    0   41 o   11.221   1.3874  133.170   29.855   0.0000   0.0000  133.170   29.855   11.221   1.3874   11.221   1.3874 -0.000000 0.000000 
1 1 1  -12    0   42 o   10.352   1.4134  114.541   27.719   0.0000   0.0000  114.541   27.719   10.352   1.4134   10.352   1.4134 -0.000000 0.000000 
1 1 1  -12    0   43 o   34.134   1.0528  1179.99   71.715  1179.99   71.715   0.0000   0.0000   34.134   1.0528   34.134   1.0528 -0.000000 0.000000 
1 1 1  -12    0   44 o   2.3817   1.5584  -1.7596   18.375  -1.7596   18.375   0.0000   0.0000   2.3817   1.5584   2.3817   1.5584 -0.000000 0.000000 
1 1 1  -12    0   45 o   1.6781   1.1938 -23.4859   17.341 -23.4859   17.341   0.0000   0.0000   1.6781   1.1938   1.6781   1.1938 -0.000000 0.000000 
1 1 1  -12    0   46 o   35.191   0.7884  1264.13   55.252  1254.70   75.706  1274.88   80.822   35.071   1.0816   35.310   1.1472 -0.000000 0.000000 
1 1 1  -12    0   47 o   2.8455   1.1896   2.5467   14.392   21.313   18.278 -28.0729   23.348   3.6983   1.9151   1.9927   1.4116 -0.000000 0.000000 
1 1 1  -12    0   48 f   12.126   0.8390  152.180   19.690  135.480   25.684  175.988   30.667   11.326   1.1618   12.926   1.2106 -0.000000 0.000000 
1 1 1  -12    0   49 o   9.9093   0.9684  106.573   17.899  101.707   23.308  113.569   27.945   9.6858   1.2625   10.133   1.4687 -0.000000 0.000000 
1 1 1  -12    0   50 o   5.1000   1.5201   39.190   15.321   34.896   19.517   46.083   24.731   4.7618   2.0207   5.4382   2.2716 -0.000000 0.000000 
1 1 1  -12    0   51 o   2.7300   1.2192   4.0677   13.883  -2.5249   17.715   14.562   22.350   2.2387   1.4867   3.2213   1.9327 -0.000000 0.000000 
1 1 1  -12    0   52 o   4.8301   1.4340   38.712   15.212   46.141   19.344   26.672   24.627   5.7677   1.8913   3.8925   2.1560 -0.000000 0.000000 
1 1 1  -12    1    1 o   27.470   0.4969  756.135   27.285  783.505   38.569  728.714   38.605   27.969   0.6895   26.971   0.7157 0.9973297 0.9937681 
1 1 1  -12    1    2 o   15.822   0.4577  250.710   14.483  252.552   20.410  248.842   20.555   15.881   0.6426   15.763   0.6520 0.1174049 0.9154471 
1 1 1  -12    1    3 o   23.285   0.4681  543.040   21.797  552.938   30.809  533.122   30.841   23.498   0.6556   23.072   0.6684 0.4255543 0.9362181 
1 1 1  -12    1    4 o   38.519   0.5591  1486.83   43.069  1487.60   60.923  1486.06   60.895   38.529   0.7906   38.509   0.7907 0.2002335E-01 1.118137 
1 1 1  -12    1    5 o   11.755   0.4571  138.393   10.745  134.559   15.181  142.241   15.209   11.592   0.6549   11.918   0.6381 -0.3267174 0.9142988 
1 1 1  -12    1    6 o   27.087   0.4740  734.869   25.676  743.937   36.229  725.718   36.395   27.255   0.6646   26.918   0.6760 0.3364887 0.9480253 
1 1 1  -12    1    7 o   13.354   0.4337  178.570   11.579  172.297   16.348  184.885   16.404   13.118   0.6231   13.589   0.6036 -0.4712505 0.8674860 
1 1 1  -12    1    8 o   18.609   0.4266  346.683   15.874  354.074   22.493  339.350   22.405   18.807   0.5980   18.411   0.6084 0.3955364 0.8531205 
1 1 1  -12    1    9 o   32.860   0.4983  1081.33   32.747  1102.75   46.288  1059.86   46.334   33.187   0.6974   32.534   0.7121 0.6526604 0.9966994 
1 1 1  -12    1   10 o   17.884   0.4133  320.077   14.782  318.610   20.883  321.550   20.927   17.843   0.5852   17.925   0.5837 -0.8216667E-01 0.8265660 
1 1 1  -12    1   11 o   44.405   0.5840  1974.94   51.845  2034.86   73.281  1914.89   73.359   45.080   0.8128   43.729   0.8388 1.350925 1.167986 
1 1 1  -12    1   12 o   49.501   0.6261  2453.88   61.986  2434.35   87.619  2473.45   87.703   49.304   0.8886   49.699   0.8823 -0.3948822 1.252224 
1 1 1  -12    1   13 o   39.534   0.5388  1564.56   42.598  1578.43   60.178  1550.64   60.307   39.710   0.7577   39.358   0.7661 0.3516159 1.077541 
1 1 1  -12    1   14 o   22.573   0.5197  515.747   22.082  492.727   37.921  527.558   27.162   22.184   0.8547   22.962   0.5915 -0.7777500 1.039380 
1 1 1  -12    1   15 o   42.906   0.7940  1844.39   68.130  1822.24   96.220  1866.66   96.483   42.648   1.1281   43.165   1.1176 -0.5173874 1.587956 
1 1 1  -12    1   16 o   35.940   0.7147  1293.58   51.368  1266.53   72.427  1320.95   72.864   35.561   1.0183   36.318   1.0031 -0.7567368 1.429449 
1 1 1  -12    1   17 o   76.329   1.2440  5852.20  189.905  5791.73  268.455  5912.77  268.678   75.933   1.7677   76.725   1.7509 -0.7925720 2.488070 
1 1 1  -12    1   18 o   28.348   0.6442  804.619   36.519  813.549   51.556  795.625   51.737   28.506   0.9043   28.190   0.9176 0.3162632 1.288337 
1 1 1  -12    1   19 o   67.094   1.1149  4510.54  149.613  4510.54  149.613   0.0000   0.0000   67.094   1.1149  ?   ?       ?      ? 
1 1 1  -12    1   20 o   20.934   0.6042  438.853   25.288  452.612   35.816  425.176   35.710   21.262   0.8423   20.606   0.8665 0.6552219 1.208395 
1 1 1  -12    1   21 o   20.374   0.6110  416.309   24.850  441.985   34.964  390.100   35.325   21.011   0.8320   19.737   0.8949 1.273573 1.221932 
1 1 1  -12    1   22 o   54.050   0.9434  2931.34  101.978  2894.21  144.193  2968.50  144.245   53.706   1.3424   54.393   1.3260 -0.6871452 1.886869 
1 1 1  -12    1   23 o   31.368   0.5834  975.241   34.713  1017.14   59.995  954.154   42.561   31.862   0.9415   30.873   0.6893 0.9885616 1.166829 
1 1 1  -12    1   24 o   30.547   0.4788  934.154   29.248  942.383   41.294  925.868   41.434   30.682   0.6729   30.412   0.6812 0.2704258 0.9575455 
1 1 1  -12    1   25 o   54.258   0.6731  2950.78   73.042  2922.21  103.235  2979.43  103.360   53.994   0.9560   54.521   0.9479 -0.5271416 1.346253 
1 1 1  -12    1   26 f   51.891   0.6520  2699.66   67.663  2743.29   95.719  2656.08   95.661   52.311   0.9149   51.471   0.9293 0.8402748 1.304060 
1 1 1  -12    1   27 o   21.635   0.4523  468.816   19.572  475.433   27.704  462.222   27.653   21.787   0.6358   21.482   0.6436 0.3052673 0.9046987 
1 1 1  -12    1   28 o   70.475   0.8312  4996.24  117.160  4996.90  165.719  4995.58  165.661   70.479   1.1757   70.470   1.1754 0.9193420E-02 1.662438 
1 1 1  -12    1   29 o   15.771   0.4600  249.258   14.510  247.141   20.394  251.429   20.648   15.704   0.6493   15.839   0.6518 -0.1355333 0.9200423 
1 1 1  -12    1   30 o   23.187   0.4590  538.982   21.284  540.348   30.125  537.620   30.077   23.216   0.6488   23.158   0.6494 0.5872917E-01 0.9179479 
1 1 1  -12    1   31 o   23.669   0.4627  561.805   21.902  566.804   31.056  556.857   30.894   23.774   0.6532   23.564   0.6555 0.2097664 0.9253872 
1 1 1  -12    1   32 o   20.124   0.4556  406.315   18.325  392.395   26.013  420.027   25.819   19.781   0.6575   20.468   0.6307 -0.6869545 0.9111382 
1 1 1  -12    1   33 f   26.166   0.4745  687.119   24.833  682.359   35.104  691.887   35.135   26.075   0.6731   26.257   0.6691 -0.1819859 0.9490688 
1 1 1  -12    1   34 o   25.089   0.4729  631.750   23.727  623.597   33.561  639.897   33.550   24.927   0.6732   25.251   0.6643 -0.3248634 0.9457905 
1 1 1  -12    1   35 o   9.9128   0.5787   98.903   11.428  110.432   16.358   87.908   15.974   10.480   0.7804   9.3454   0.8546 1.134708 1.157330 
1 1 1  -12    1   36 o   14.620   0.4894  214.787   14.309  217.241   20.240  212.335   20.233   14.704   0.6883   14.536   0.6960 0.1677618 0.9787985 
1 1 1  -12    1   37 o   18.037   0.4750  327.024   17.132  318.909   24.275  335.076   24.182   17.813   0.6814   18.262   0.6621 -0.4485111 0.9500783 
1 1 1  -12    1   38 o   49.007   0.6446  2424.24   63.179  2429.06   89.388  2419.42   89.310   49.056   0.9111   48.958   0.9121 0.9802246E-01 1.289183 
1 1 1  -12    1   39 o   19.905   0.4779  398.458   19.020  389.532   26.980  407.276   26.818   19.682   0.6854   20.128   0.6662 -0.4463520 0.9558105 
1 1 1  -12    1   40 f   24.274   0.6262  603.805   28.087  572.594   49.780  618.381   34.020   23.757   1.0477   24.790   0.6861 -1.033087 1.252382 
1 1 1  -12    1   41 o   18.691   0.7436  355.205   27.778  344.155   39.598  365.913   38.978   18.398   1.0762   18.985   1.0266 -0.5867310 1.487256 
1 1 1  -12    1   42 o   15.179   0.7876  235.159   23.879  248.989   33.776  221.338   33.764   15.635   1.0802   14.724   1.1466 0.9107151 1.575229 
1 1 1  -12    1   43 o   12.788   0.7316  166.709   18.702  173.679   26.527  159.820   26.371   13.058   1.0157   12.518   1.0533 0.5404024 1.463283 
1 1 1  -12    1   44 o   7.4624   1.0518   60.218   15.143   64.045   21.379   56.364   21.452   7.7223   1.4371   7.2024   1.5361 0.5198684 2.103535 
1 1 1  -12    1   45 o   14.866   0.6222  226.181   17.789  221.929   29.339  228.653   22.370   14.714   0.9969   15.017   0.7448 -0.3024359 1.244458 
1 1 1  -12    1   46 o   13.209   0.5483  177.571   14.481  177.142   20.287  178.016   20.677   13.194   0.7688   13.223   0.7819 -0.2861500E-01 1.096502 
1 1 1  -12    1   47 o   12.009   0.5773  147.447   13.862  143.769   19.616  151.116   19.592   11.856   0.8273   12.162   0.8054 -0.3062115 1.154599 
1 1 1  -12    1   48 o   26.835   0.5127  734.744   27.514  728.019   38.718  741.603   39.106   26.711   0.7248   26.959   0.7253 -0.2476387 1.025342 
1 1 1  -12    1   49 o   9.7648   0.6428   99.300   12.504   89.283   17.652  109.386   17.714   9.2508   0.9541   10.279   0.8617 -1.028039 1.285596 
1 1 1  -12    1   50 o   18.718   0.5067  360.744   18.968  363.130   26.887  358.379   26.763   18.780   0.7158   18.656   0.7173 0.1243401 1.013370 
1 1 1  -12    1   51 o   5.3242   0.9486   33.024   10.733   48.040   15.229   18.207   15.128   6.5409   1.2087   4.1076   1.4624 2.433313 1.897252 
1 1 1  -12    1   52 o   3.9625   0.9897   16.728   10.121   9.8194   14.287   23.687   14.339   3.4473   1.3754   4.4778   1.4236 -1.030457 1.979455 
1 1 1  -12    2    1 o   40.718   0.5876  1661.96   47.845  1622.93   67.579  1701.20   67.748   40.238   0.8398   41.198   0.8222 -0.9609184 1.175260 
1 1 1  -12    2    2 o   35.945   0.5488  1295.06   39.438  1324.34   55.568  1265.34   55.984   36.356   0.7642   35.534   0.7877 0.8212090 1.097530 
1 1 1  -12    2    3 o   79.988   0.9402  6436.38  150.409  6435.93  212.555  6436.83  212.865   79.985   1.3287   79.990   1.3306 -0.4951477E-02 1.880400 
1 1 1  -12    2    4 o   51.340   0.6664  2644.08   68.407  2707.38   96.755  2580.80   96.729   51.956   0.9311   50.723   0.9535 1.232731 1.332727 
1 1 1  -12    2    5 o   86.692   1.0029  7567.04  173.883  7485.37  245.878  7648.75  245.938   86.221   1.4259   87.163   1.4108 -0.9421692 2.005852 
1 1 1  -12    2    6 o   36.127   0.5343  1307.60   38.608  1302.29   54.502  1312.95   54.699   36.053   0.7559   36.200   0.7555 -0.1473770 1.068695 
1 1 1  -12    2    7 o   30.758   0.4917  947.882   30.231  985.734   42.758  910.047   42.748   31.373   0.6814   30.143   0.7091 1.230352 0.9834436 
1 1 1  -12    2    8 o   20.863   0.4332  435.717   18.073  439.137   25.558  432.297   25.560   20.945   0.6101   20.781   0.6150 0.1639423 0.8663052 
1 1 1  -12    2    9 o   27.625   0.4627  763.954   25.562  757.130   36.114  770.805   36.186   27.501   0.6566   27.749   0.6520 -0.2474461 0.9253390 
1 1 1  -12    2   10 f   59.806   0.7258  3584.91   86.814  3585.46  122.698  3584.35  122.849   59.810   1.0257   59.801   1.0271 0.9399414E-02 1.451599 
1 1 1  -12    2   11 o   43.127   0.5729  1862.33   49.416  1875.46   69.809  1849.14   69.960   43.280   0.8065   42.974   0.8140 0.3052521 1.145849 
1 1 1  -12    2   12 o   12.873   0.4126  165.768   10.620  170.450   15.139  161.232   14.902   13.052   0.5800   12.694   0.5870 0.3579044 0.8251728 
1 1 1  -12    2   13 o   86.408   0.9830  7491.51  169.855  7352.45  240.085  7630.86  240.338   85.603   1.4023   87.214   1.3779 -1.610710 1.965966 
1 1 1  -12    2   14 o   15.922   0.4876  249.897   14.868  266.668   25.297  241.046   18.377   16.322   0.7749   15.521   0.5920 0.8008909 0.9751863 
1 1 1  -12    2   15 o   73.538   1.0520  5461.16  145.551  5318.76  251.425  5532.93  178.503   72.770   1.7275   74.305   1.2012 -1.534531 2.104068 
1 1 1  -12    2   16 o   15.782   0.5852  249.524   18.417  225.273   25.835  274.581   26.262   15.001   0.8611   16.563   0.7928 -1.561896 1.170496 
1 1 1  -12    2   17 o   72.013   1.1830  5206.62  170.379  5149.97  240.797  5263.40  241.107   71.619   1.6811   72.406   1.6650 -0.7872086 2.366041 
1 1 1  -12    2   18 o   81.502   1.3175  6659.08  214.757  6659.08  214.757   0.0000   0.0000   81.502   1.3175  ?   ?       ?      ? 
1 1 1  -12    2   19 o   14.576   0.6059  212.594   17.663  212.594   17.663   0.0000   0.0000   14.576   0.6059  ?   ?       ?      ? 
1 1 1  -12    2   20 o   44.681   0.8268  2002.59   73.795  1886.16  104.266  2119.46  104.457   43.375   1.2019   45.986   1.1358 -2.610588 1.653636 
1 1 1  -12    2   21 o   68.014   1.1326  4646.49  154.066  4687.08  217.798  4605.83  217.967   68.313   1.5941   67.716   1.6094 0.5975189 2.265280 
1 1 1  -12    2   22 o   32.734   0.6104  1085.20   37.571  1037.02   64.663  1109.75   46.162   32.171   1.0050   33.297   0.6932 -1.126190 1.220861 
1 1 1  -12    2   23 o   12.915   0.5538  166.016   13.397  169.835   23.640  164.209   16.260   13.020   0.9078   12.809   0.6347 0.2116394 1.107691 
1 1 1  -12    2   24 o   31.322   0.4859  982.385   30.409  928.282   42.789  1037.60   43.225   30.450   0.7026   32.194   0.6713 -1.744663 0.9717638 
1 1 1  -12    2   25 o   36.852   0.5270  1360.19   38.830  1311.64   54.756  1409.32   55.075   36.190   0.7565   37.515   0.7340 -1.325050 1.054092 
1 1 1  -12    2   26 o   42.437   0.5716  1805.00   48.486  1738.17   68.505  1872.08   68.634   41.648   0.8224   43.226   0.7939 -1.577694 1.143102 
1 1 1  -12    2   27 o   57.046   0.7012  3266.75   79.996  3260.55  113.094  3272.97  113.169   56.992   0.9922   57.101   0.9910 -0.1086540 1.402302 
1 1 1  -12    2   28 f   16.315   0.4606  266.943   15.005  250.646   21.246  283.166   21.196   15.816   0.6716   16.813   0.6304 -0.9967251 0.9211136 
1 1 1  -12    2   29 f   24.738   0.4613  613.450   22.816  626.476   32.188  600.295   32.347   25.002   0.6437   24.473   0.6609 0.5294304 0.9225510 
1 1 1  -12    2   30 o   16.931   0.4591  287.539   15.531  301.666   21.970  273.428   21.958   17.348   0.6332   16.514   0.6648 0.8338909 0.9181434 
1 1 1  -12    2   31 o   31.017   0.4961  965.233   30.775  973.642   43.510  956.815   43.534   31.152   0.6983   30.881   0.7049 0.2713108 0.9922363 
1 1 1  -12    2   32 o   22.374   0.4615  502.075   20.651  498.202   29.337  505.879   29.075   22.288   0.6581   22.460   0.6473 -0.1721363 0.9230713 
1 1 1  -12    2   33 o   3.4511   0.8962   6.8894   8.8452   17.484   12.777  -2.8621   12.258   4.1980   1.3448   2.7043   1.1851 1.493751 1.792457 
1 1 1  -12    2   34 o   23.913   0.4665  573.813   22.310  572.097   31.475  575.545   31.629   23.878   0.6591   23.949   0.6603 -0.7168388E-01 0.9329745 
1 1 1  -12    2   35 o   23.507   0.4685  554.824   22.025  547.901   31.115  561.777   31.183   23.360   0.6660   23.655   0.6591 -0.2949333 0.9370059 
1 1 1  -12    2   36 o   12.638   0.5186  161.402   12.994  186.547   18.437  136.586   18.317   13.626   0.6765   11.650   0.7861 1.976104 1.037136 
1 1 1  -12    2   37 o   21.979   0.4726  485.474   20.775  480.581   29.416  490.344   29.344   21.868   0.6726   22.091   0.6642 -0.2223663 0.9452422 
1 1 1  -12    2   38 o   16.277   0.4879  266.622   15.855  285.978   22.479  247.464   22.365   16.869   0.6663   15.686   0.7129 1.182612 0.9758053 
1 1 1  -12    2   39 o   27.454   0.6398  779.955   32.275  711.555   57.163  811.964   39.104   26.492   1.0789   28.415   0.6881 -1.922937 1.279615 
1 1 1  -12    2   40 f   24.740   0.6052  608.730   27.997  644.234   49.917  592.436   33.816   25.219   0.9897   24.262   0.6969 0.9565525 1.210425 
1 1 1  -12    2   41 o   12.191   0.8723  151.878   21.165  172.329   30.457  132.782   29.432   12.997   1.1717   11.385   1.2926 1.612741 1.744609 
1 1 1  -12    2   42 o   4.5773   1.4502   21.442   14.891   21.442   14.891   0.0000   0.0000   4.5773   1.4502  ?   ?       ?      ? 
1 1 1  -12    2   43 o   12.683   0.7732  162.583   19.612  162.583   19.612   0.0000   0.0000   12.683   0.7732  ?   ?       ?      ? 
1 1 1  -12    2   44 o   13.279   0.7254  180.773   19.214  166.924   27.281  194.404   27.066   12.761   1.0689   13.798   0.9808 -1.037113 1.450703 
1 1 1  -12    2   45 o   3.2520   0.9891  -2.9516   11.481   8.4010   18.823  -9.6767   14.488   3.8775   1.5675   2.6266   1.2067 1.250904 1.978163 
1 1 1  -12    2   46 o   16.135   0.6101  265.155   18.910  269.813   31.560  262.547   23.620   16.197   0.9743   16.074   0.7347 0.1234150 1.220243 
1 1 1  -12    2   47 o   14.685   0.5358  219.811   15.732  218.650   22.439  220.934   22.062   14.643   0.7662   14.726   0.7491 -0.8255005E-01 1.071541 
1 1 1  -12    2   48 o   10.761   0.6104  119.394   13.093  130.643   18.544  108.213   18.488   11.282   0.8219   10.240   0.9027 1.041274 1.220783 
1 1 1  -12    2   49 o   12.906   0.5553  171.686   14.256  149.851   19.926  194.583   20.405   12.044   0.8272   13.768   0.7410 -1.723985 1.110586 
1 1 1  -12    2   50 o   4.7430   0.9095   24.168   10.500   3.5517   14.992   44.012   14.709   3.1992   1.3549   6.2868   1.2138 -3.087600 1.819053 
1 1 1  -12    2   51 o   6.5840   0.8731   48.909   11.073   46.828   15.506   51.075   15.818   6.4282   1.2511   6.7398   1.2183 -0.3115554 1.746284 
1 1 1  -12    2   52 o   10.936   0.7124  129.899   14.984  126.435   24.507  131.967   18.936   10.699   1.1453   11.172   0.8474 -0.4734449 1.424737 
1 1 1  -12    3    1 o   16.595   0.4664  276.247   15.446  297.066   21.819  255.333   21.869   17.224   0.6334   15.966   0.6848 1.257464 0.9328332 
1 1 1  -12    3    2 o   20.486   0.4628  420.235   18.961  412.694   26.670  427.940   26.961   20.300   0.6569   20.672   0.6521 -0.3717861 0.9256261 
1 1 1  -12    3    3 f   59.014   0.7382  3496.12   87.093  3377.29  122.937  3615.84  123.399   58.004   1.0597   60.024   1.0279 -2.020275 1.476361 
1 1 1  -12    3    4 o   50.540   0.6590  2561.98   66.609  2514.85   94.129  2609.25   94.271   50.074   0.9399   51.007   0.9241 -0.9336662 1.318095 
1 1 1  -12    3    5 o   14.950   0.4419  223.802   13.214  223.074   18.692  224.530   18.681   14.926   0.6262   14.975   0.6238 -0.4868603E-01 0.8838398 
1 1 1  -12    3    6 o   35.606   0.5300  1270.08   37.741  1261.75   53.316  1278.44   53.432   35.489   0.7512   35.724   0.7479 -0.2343292 1.059962 
1 1 1  -12    3    7 o   22.663   0.4472  514.292   20.265  524.355   28.611  504.163   28.706   22.886   0.6251   22.440   0.6396 0.4455814 0.8943352 
1 1 1  -12    3    8 o   54.671   0.6839  2996.18   74.778  2973.32  105.663  3019.11  105.842   54.462   0.9701   54.880   0.9643 -0.4184837 1.367812 
1 1 1  -12    3    9 o   75.383   0.8794  5703.49  132.558  5828.83  187.404  5577.98  187.526   76.215   1.2294   74.551   1.2577 1.664017 1.758800 
1 1 1  -12    3   10 o   70.153   0.8247  4935.18  115.709  4869.08  163.529  5001.46  163.746   69.681   1.1734   70.624   1.1593 -0.9431915 1.649490 
1 1 1  -12    3   11 o   33.062   0.4932  1094.48   32.595  1129.33   46.029  1059.42   46.166   33.591   0.6851   32.534   0.7095 1.057224 0.9863077 
1 1 1  -12    3   12 o   70.551   0.8259  4989.51  116.526  4906.28  164.651  5073.02  164.936   69.960   1.1767   71.142   1.1592 -1.181442 1.651817 
1 1 1  -12    3   13 o   15.176   0.4903  230.866   14.241  229.171   23.858  231.805   17.749   15.131   0.7884   15.221   0.5831 -0.9024334E-01 0.9805905 
1 1 1  -12    3   14 o   30.834   0.5745  954.184   33.534  943.990   57.464  959.449   41.296   30.704   0.9358   30.964   0.6668 -0.2605839 1.149056 
1 1 1  -12    3   15 o   81.931   1.1499  6754.68  177.625  6690.52  306.871  6787.00  217.824   81.585   1.8807   82.278   1.3237 -0.6931076 2.299829 
1 1 1  -12    3   16 o   21.173   0.6004  449.470   25.214  376.710   35.091  527.128   36.253   19.397   0.9045   22.949   0.7899 -3.551380 1.200869 
1 1 1  -12    3   17 o   40.276   0.7661  1625.08   61.700  1651.43   86.972  1598.39   87.546   40.605   1.0709   39.946   1.0958 0.6588326 1.532221 
1 1 1  -12    3   18 o   50.479   0.8918  2551.08   90.038  2551.08   90.038   0.0000   0.0000   50.479   0.8918  ?   ?       ?      ? 
1 1 1  -12    3   19 o   65.727   1.0957  4328.66  144.037  4328.66  144.037   0.0000   0.0000   65.727   1.0957  ?   ?       ?      ? 
1 1 1  -12    3   20 o   11.851   0.6519  140.547   15.451  140.547   15.451   0.0000   0.0000   11.851   0.6519  ?   ?       ?      ? 
1 1 1  -12    3   21 o   28.363   0.6528  805.641   37.029  805.258   52.463  806.021   52.272   28.356   0.9251   28.370   0.9213 -0.1360512E-01 1.305557 
1 1 1  -12    3   22 o   75.420   1.0714  5717.57  152.373  5705.62  263.601  5723.56  186.730   75.303   1.7503   75.538   1.2360 -0.2349625 2.142704 
1 1 1  -12    3   23 o   46.882   0.7236  2162.00   64.533  2333.94  111.686  2075.83   79.067   48.240   1.1576   45.524   0.8684 2.716465 1.447137 
1 1 1  -12    3   24 o   50.202   0.7757  2523.45   73.595  2540.48  127.055  2514.85   90.283   50.305   1.2628   50.099   0.9011 0.2066879 1.551343 
1 1 1  -12    3   25 o   70.981   0.8332  5056.73  118.264  4956.02  167.165  5157.66  167.338   70.271   1.1894   71.691   1.1671 -1.420166 1.666385 
1 1 1  -12    3   26 o   65.072   0.7762  4251.24  101.007  4174.45  142.745  4328.26  142.947   64.481   1.1069   65.662   1.0885 -1.181496 1.552416 
1 1 1  -12    3   27 o   17.602   0.4502  310.325   15.840  295.908   22.271  325.083   22.533   17.188   0.6479   18.016   0.6253 -0.8284321 0.9004486 
1 1 1  -12    3   28 f   5.2646   0.8321   28.907   9.1550   12.946   12.919   45.005   12.975   3.8347   1.3529   6.6946   0.9691 -2.859832 1.664168 
1 1 1  -12    3   29 o   39.487   0.5523  1564.88   43.595  1503.33   61.613  1626.58   61.691   38.707   0.7959   40.268   0.7660 -1.560547 1.104637 
1 1 1  -12    3   30 o   26.694   0.4709  714.508   25.142  710.233   35.479  718.820   35.632   26.614   0.6666   26.775   0.6654 -0.1605339 0.9418406 
1 1 1  -12    3   31 o   27.962   0.4794  784.316   26.811  789.739   37.905  778.887   37.927   28.059   0.6754   27.865   0.6805 0.1940918 0.9588344 
1 1 1  -12    3   32 o   17.824   0.4597  318.686   16.381  307.405   23.143  330.013   23.189   17.507   0.6610   18.141   0.6391 -0.6340961 0.9194366 
1 1 1  -12    3   33 o   24.254   0.4679  590.668   22.674  559.837   32.023  621.669   32.110   23.616   0.6780   24.891   0.6450 -1.274448 0.9357830 
1 1 1  -12    3   34 o   23.135   0.4670  537.152   21.604  525.575   30.634  548.607   30.473   22.886   0.6693   23.384   0.6516 -0.4981880 0.9340855 
1 1 1  -12    3   35 o   24.694   0.4740  612.720   23.398  589.728   33.157  635.526   33.023   24.230   0.6842   25.158   0.6563 -0.9277172 0.9480793 
1 1 1  -12    3   36 o   21.321   0.4662  456.617   19.873  438.807   27.949  474.827   28.263   20.900   0.6687   21.743   0.6499 -0.8436279 0.9324669 
1 1 1  -12    3   37 f   20.190   0.4730  409.882   19.090  396.249   27.115  423.280   26.882   19.855   0.6828   20.526   0.6548 -0.6702747 0.9460753 
1 1 1  -12    3   38 o   41.433   0.5822  1730.12   48.240  1700.35   68.265  1759.82   68.179   41.074   0.8310   41.792   0.8157 -0.7180099 1.164432 
1 1 1  -12    3   39 o   17.738   0.6048  312.080   20.020  332.206   35.878  302.980   24.126   18.120   0.9900   17.356   0.6950 0.7640228 1.209620 
1 1 1  -12    3   40 o   5.1280   1.0810   29.600   12.487   7.8487   23.908   37.759   14.643   4.2822   1.7533   5.9737   1.2650 -1.691452 2.162005 
1 1 1  -12    3   41 o   26.163   0.7283  695.493   38.102  680.756   54.041  710.060   53.730   25.882   1.0440   26.444   1.0159 -0.5624256 1.456693 
1 1 1  -12    3   42 o   11.603   0.8280  136.132   19.216  136.132   19.216   0.0000   0.0000   11.603   0.8280  ?   ?       ?      ? 
1 1 1  -12    3   43 o   10.829   0.8655  118.867   18.745  118.867   18.745   0.0000   0.0000   10.829   0.8655  ?   ?       ?      ? 
1 1 1  -12    3   44 o   28.435   0.7018  826.524   39.888  861.299   56.576  792.153   56.247   29.041   0.9741   27.829   1.0106 1.212210 1.403598 
1 1 1  -12    3   45 o   7.8351   0.8934   60.331   13.171   91.859   21.828   42.281   16.516   9.4242   1.1581   6.2459   1.3607 3.178329 1.786792 
1 1 1  -12    3   46 o   18.845   0.5992  364.181   21.562  358.414   36.154  367.364   26.863   18.667   0.9684   19.023   0.7061 -0.3556194 1.198434 
1 1 1  -12    3   47 o   7.2784   0.7870   55.207   11.456   54.849   16.243   55.561   16.159   7.2531   1.1197   7.3037   1.1062 -0.5056286E-01 1.573995 
1 1 1  -12    3   48 o   19.695   0.5013  395.668   19.744  391.066   27.932  400.263   27.913   19.578   0.7134   19.812   0.7045 -0.2337303 1.002563 
1 1 1  -12    3   49 o   4.7346   1.0636   23.330   11.482   35.323   18.008   15.115   14.904   5.5241   1.5609   3.9452   1.4452 1.578903 2.127208 
1 1 1  -12    3   50 o   6.1225   1.0335   43.890   12.200   41.600   20.117   45.223   15.344   5.8917   1.6445   6.3533   1.2521 -0.4615493 2.066959 
1 1 1  -12    3   51 o   12.393   0.6415  158.890   15.566  179.391   25.227  146.284   19.781   12.976   0.9721   11.811   0.8374 1.164378 1.283027 
1 1 1  -12    3   52 o   9.0135   0.8926   84.060   14.909  113.889   28.111   72.387   17.586   9.8948   1.4205   8.1322   1.0812 1.762618 1.785200 
1 1 1  -12    4    1 o   6.4754   0.6307   42.166   8.0725   34.180   11.229   50.709   11.614   5.8375   0.9618   7.1133   0.8163 -1.275772 1.261499 
1 1 1  -12    4    2 o   42.392   0.5964  1801.29   50.553  1745.24   71.195  1858.28   71.793   41.726   0.8531   43.059   0.8337 -1.332306 1.192815 
1 1 1  -12    4    3 o   40.842   0.5817  1671.73   47.503  1625.20   66.933  1718.95   67.430   40.268   0.8311   41.416   0.8141 -1.147125 1.163357 
1 1 1  -12    4    4 o   25.664   0.4762  659.592   24.441  658.401   34.493  660.792   34.638   25.641   0.6726   25.687   0.6742 -0.4642868E-01 0.9523637 
1 1 1  -12    4    5 o   26.269   0.4728  691.066   24.838  678.009   35.098  704.166   35.155   26.020   0.6744   26.518   0.6628 -0.4977970 0.9456367 
1 1 1  -12    4    6 o   46.420   0.6168  2159.51   57.261  2161.88   80.852  2157.12   81.108   46.446   0.8704   46.394   0.8741 0.5162811E-01 1.233553 
1 1 1  -12    4    7 o   39.850   0.5590  1590.78   44.540  1538.16   62.837  1643.91   63.142   39.187   0.8018   40.513   0.7793 -1.326469 1.118072 
1 1 1  -12    4    8 o   55.931   0.6962  3135.43   77.875  3100.65  110.053  3170.30  110.211   55.620   0.9893   56.242   0.9798 -0.6224823 1.392388 
1 1 1  -12    4    9 o   45.291   0.5964  2054.34   54.027  2055.68   76.335  2052.99   76.475   45.306   0.8424   45.276   0.8445 0.2987289E-01 1.192880 
1 1 1  -12    4   10 o   45.114   0.5940  2038.00   53.598  2034.95   75.670  2041.06   75.930   45.080   0.8393   45.148   0.8409 -0.6753922E-01 1.188066 
1 1 1  -12    4   11 o   39.506   0.5431  1562.29   42.909  1543.10   60.523  1581.69   60.843   39.262   0.7708   39.750   0.7653 -0.4882393 1.086188 
1 1 1  -12    4   12 o   36.985   0.6367  1374.46   44.552  1355.39   76.357  1384.31   54.859   36.782   1.0380   37.189   0.7376 -0.4073982 1.273340 
1 1 1  -12    4   13 o   26.599   0.5357  703.325   27.174  724.122   46.292  692.391   33.566   26.894   0.8607   26.305   0.6380 0.5888157 1.071347 
1 1 1  -12    4   14 o   46.699   0.7317  2186.45   64.613  2177.49  111.148  2191.02   79.409   46.614   1.1922   46.783   0.8487 -0.1688957 1.463433 
1 1 1  -12    4   15 o   38.152   0.6473  1468.01   46.622  1424.75   79.929  1490.32   57.397   37.715   1.0597   38.589   0.7437 -0.8742485 1.294590 
1 1 1  -12    4   16 o   85.496   1.1928  7348.85  192.372  7312.54  332.381  7367.15  235.897   85.278   1.9488   85.714   1.3761 -0.4358826 2.385660 
1 1 1  -12    4   17 o   31.751   0.6747  1008.80   42.847  1008.80   42.847   0.0000   0.0000   31.751   0.6747  ?   ?       ?      ? 
1 1 1  -12    4   18 o   39.076   0.7538  1528.24   58.908  1528.24   58.908   0.0000   0.0000   39.076   0.7538  ?   ?       ?      ? 
1 1 1  -12    4   19 o   46.419   0.8434  2157.36   78.299  2157.36   78.299   0.0000   0.0000   46.419   0.8434  ?   ?       ?      ? 
1 1 1  -12    4   20 o   95.433   1.5190  9144.07  289.931  9144.07  289.931   0.0000   0.0000   95.433   1.5190  ?   ?       ?      ? 
1 1 1  -12    4   21 o   26.189   0.5622  694.005   27.678  664.755   47.686  708.866   33.990   25.763   0.9255   26.615   0.6385 -0.8516483 1.124373 
1 1 1  -12    4   22 o   83.340   1.1725  7000.23  184.109  6942.19  318.512  7029.35  225.618   82.998   1.9188   83.681   1.3481 -0.6827011 2.345009 
1 1 1  -12    4   23 o   37.299   0.6551  1410.47   45.880  1344.92   79.120  1443.68   56.315   36.626   1.0801   37.973   0.7415 -1.346912 1.310160 
1 1 1  -12    4   24 o   69.328   1.0084  4863.29  131.458  4734.50  227.237  4928.08  161.163   68.572   1.6569   70.084   1.1498 -1.512299 2.016785 
1 1 1  -12    4   25 o   19.719   0.4388  389.135   17.301  374.070   24.258  404.731   24.682   19.331   0.6274   20.108   0.6137 -0.7771015 0.8776958 
1 1 1  -12    4   26 o   35.363   0.5170  1252.85   36.555  1216.04   51.499  1290.24   51.897   34.838   0.7391   35.887   0.7231 -1.048603 1.033986 
1 1 1  -12    4   27 o   17.640   0.4519  311.919   15.919  292.272   22.480  331.682   22.546   17.081   0.6580   18.198   0.6195 -1.117001 0.9037438 
1 1 1  -12    4   28 o   24.590   0.4601  605.904   22.628  601.420   32.135  610.314   31.869   24.499   0.6558   24.681   0.6456 -0.1812553 0.9202962 
1 1 1  -12    4   29 o   45.280   0.6000  2058.65   54.332  2023.21   76.853  2094.07   76.820   44.889   0.8560   45.671   0.8410 -0.7825089 1.200040 
1 1 1  -12    4   30 o   50.882   0.6495  2602.68   66.092  2611.45   93.505  2593.92   93.433   50.968   0.9173   50.796   0.9197 0.1720428 1.298931 
1 1 1  -12    4   31 o   41.639   0.5721  1741.83   47.620  1684.07   67.326  1799.67   67.365   40.945   0.8222   42.333   0.7957 -1.388065 1.144119 
1 1 1  -12    4   32 o   44.302   0.5955  1972.43   52.761  1991.57   74.635  1953.31   74.596   44.518   0.8383   44.086   0.8460 0.4317741 1.190989 
1 1 1  -12    4   33 o   32.110   0.5063  1035.61   32.505  1003.12   45.888  1068.32   46.051   31.603   0.7260   32.617   0.7059 -1.014780 1.012638 
1 1 1  -12    4   34 o   29.011   0.4904  844.758   28.453  849.546   40.248  839.973   40.230   29.093   0.6917   28.928   0.6953 0.1649399 0.9807959 
1 1 1  -12    4   35 o   12.806   0.5119  165.339   13.065  150.981   18.614  179.279   18.342   12.253   0.7596   13.359   0.6865 -1.105862 1.023851 
1 1 1  -12    4   36 o   9.9924   0.5716  100.539   11.421  102.226   16.130   98.844   16.175   10.077   0.8003   9.9077   0.8163 0.1693993 1.143155 
1 1 1  -12    4   37 o   7.3829   0.7103   55.128   10.485   54.293   14.935   55.939   14.723   7.3266   1.0192   7.4392   0.9896 -0.1125875 1.420555 
1 1 1  -12    4   38 o   3.7131   0.9232   9.9530   9.5040  -2.5518   13.774   21.317   13.131   2.8893   1.2615   4.5370   1.3483 -1.647663 1.846460 
1 1 1  -12    4   39 o   17.936   0.6227  325.801   20.476  322.030   37.215  327.438   24.521   17.827   1.0438   18.044   0.6795 -0.2176361 1.245463 
1 1 1  -12    4   40 o   4.9878   0.9349   28.672   12.067 -16.0215   23.588   44.517   14.044   3.3528   1.5401   6.6227   1.0603 -3.269917 1.869785 
1 1 1  -12    4   41 o   10.328   0.8508  109.045   17.332  108.782   26.779  109.234   22.737   10.298   1.3002   10.357   1.0977 -0.5866718E-01 1.701546 
1 1 1  -12    4   42 o   22.757   0.9447  525.492   42.997  525.492   42.997   0.0000   0.0000   22.757   0.9447  ?   ?       ?      ? 
1 1 1  -12    4   43 o   6.2519   1.2849   41.653   15.529   41.653   15.529   0.0000   0.0000   6.2519   1.2849  ?   ?       ?      ? 
1 1 1  -12    4   44 o   12.627   0.8309  167.038   20.506  179.522   26.992  149.996   31.536   13.242   1.0192   12.012   1.3127 1.229620 1.661889 
1 1 1  -12    4   45 o   8.7846   0.7952   80.989   13.463   74.322   21.638   85.200   17.197   8.4433   1.2814   9.1260   0.9422 -0.6827383 1.590494 
1 1 1  -12    4   46 o   9.4073   0.7783   92.005   14.191   91.001   22.987   92.623   18.039   9.3224   1.2329   9.4922   0.9502 -0.1697817 1.556555 
1 1 1  -12    4   47 o   10.627   0.7034  114.090   14.532  128.276   24.034  105.914   18.246   11.103   1.0823   10.151   0.8987 0.9525232 1.406827 
1 1 1  -12    4   48 o   17.966   0.6009  331.864   20.668  333.451   34.616  330.984   25.765   17.925   0.9656   18.007   0.7154 -0.8228874E-01 1.201756 
1 1 1  -12    4   49 o   20.220   0.6022  427.274   23.207  413.092   38.815  435.165   28.953   19.840   0.9782   20.600   0.7027 -0.7591381 1.204436 
1 1 1  -12    4   50 o   11.631   0.5846  140.976   13.560  129.257   19.191  152.661   19.162   11.127   0.8623   12.134   0.7896 -1.006848 1.169234 
1 1 1  -12    4   51 o   8.1347   0.7167   71.003   11.657   73.104   16.526   68.923   16.444   8.2618   1.0002   8.0077   1.0268 0.2540369 1.433384 
1 1 1  -12    4   52 o   4.0104   1.0520   16.880   11.072   21.658   17.470   13.672   14.313   4.3285   1.5678   3.6923   1.4033 0.6361952 2.104100 
1 1 1  -12    5    1 o   55.071   0.7074  3041.58   77.909  3029.26  109.998  3053.98  110.364   54.959   1.0007   55.183   1.0000 -0.2238312 1.414717 
1 1 1  -12    5    2 f   51.886   0.6764  2699.76   70.157  2594.90   98.923  2805.87   99.514   50.870   0.9723   52.902   0.9405 -2.032238 1.352784 
1 1 1  -12    5    3 o   17.097   0.4549  292.689   15.554  296.313   21.929  289.020   22.064   17.204   0.6373   16.990   0.6493 0.2134171 0.9098480 
1 1 1  -12    5    4 o   74.210   0.8797  5530.79  130.565  5522.18  184.468  5539.44  184.825   74.152   1.2439   74.268   1.2443 -0.1157379 1.759404 
1 1 1  -12    5    5 o   23.406   0.4593  548.940   21.474  580.605   30.362  517.248   30.375   24.083   0.6304   22.730   0.6682 1.353422 0.9186070 
1 1 1  -12    5    6 o   14.643   0.4350  214.773   12.728  220.394   17.808  208.902   18.200   14.839   0.6000   14.446   0.6299 0.3926849 0.8699617 
1 1 1  -12    5    7 o   26.964   0.4698  727.817   25.332  711.053   35.738  744.745   35.912   26.652   0.6705   27.277   0.6583 -0.6246147 0.9396036 
1 1 1  -12    5    8 o   30.701   0.4882  944.002   29.960  979.538   42.265  908.114   42.475   31.283   0.6755   30.119   0.7051 1.163376 0.9764928 
1 1 1  -12    5    9 o   23.721   0.4424  563.033   20.985  555.949   29.508  570.282   29.851   23.570   0.6260   23.872   0.6252 -0.3019085 0.8847319 
1 1 1  -12    5   10 o   60.361   0.7307  3650.40   88.214  3650.84  124.547  3649.95  124.962   60.365   1.0316   60.357   1.0352 0.7694244E-02 1.461456 
1 1 1  -12    5   11 o   95.903   1.0805  9234.49  207.233  9161.00  292.808  9308.24  293.337   95.519   1.5327   96.286   1.5233 -0.7669220 2.160910 
1 1 1  -12    5   12 o   63.384   0.9279  4042.26  110.970  3988.09  191.251  4069.76  136.251   63.032   1.5171   63.735   1.0689 -0.7025757 1.855821 
1 1 1  -12    5   13 o   65.947   0.9556  4370.24  118.957  4333.29  205.116  4388.97  146.021   65.706   1.5609   66.188   1.1031 -0.4817810 1.911291 
1 1 1  -12    5   14 o   45.779   0.7119  2074.28   62.046  2178.24  106.579  2020.99   76.310   46.627   1.1429   44.932   0.8492 1.695290 1.423830 
1 1 1  -12    5   15 o   75.635   1.0739  5753.56  153.224  5699.32  264.417  5780.98  188.008   75.323   1.7552   75.947   1.2378 -0.6239624 2.147748 
1 1 1  -12    5   16 o   15.775   0.4920  245.435   14.931  261.958   25.150  236.442   18.555   16.178   0.7773   15.373   0.6035 0.8055010 0.9840621 
1 1 1  -12    5   17 f   46.838   0.8464  2196.04   79.287  2196.04   79.287   0.0000   0.0000   46.838   0.8464  ?   ?       ?      ? 
1 1 1  -12    5   18 o   45.705   0.8315  2091.27   76.004  2091.27   76.004   0.0000   0.0000   45.705   0.8315  ?   ?       ?      ? 
1 1 1  -12    5   19 o   41.480   0.7826  1722.40   64.922  1722.40   64.922   0.0000   0.0000   41.480   0.7826  ?   ?       ?      ? 
1 1 1  -12    5   20 o   29.981   0.6636  899.552   39.790  899.552   39.790   0.0000   0.0000   29.981   0.6636  ?   ?       ?      ? 
1 1 1  -12    5   21 o   56.900   0.8528  3248.62   91.302  3252.71  111.633  3240.36  158.679   56.981   0.9796   56.819   1.3963 0.1614990 1.705681 
1 1 1  -12    5   22 o   41.957   0.6888  1764.65   54.584  1761.94   94.168  1766.03   66.985   41.918   1.1232   41.995   0.7975 -0.7691956E-01 1.377577 
1 1 1  -12    5   23 o   42.375   0.6928  1795.19   55.520  1813.18   95.808  1786.09   68.125   42.519   1.1266   42.230   0.8066 0.2887917 1.385613 
1 1 1  -12    5   24 o   39.658   0.6593  1560.53   49.680  1626.18   85.530  1527.11   61.032   40.268   1.0620   39.048   0.7815 1.220032 1.318573 
1 1 1  -12    5   25 o   46.764   0.6076  2192.31   56.775  2081.23   80.109  2304.41   80.477   45.571   0.8790   47.957   0.8391 -2.385715 1.215144 
1 1 1  -12    5   26 o   45.590   0.5987  2084.54   54.557  1998.86   76.990  2170.96   77.321   44.646   0.8622   46.533   0.8308 -1.887016 1.197366 
1 1 1  -12    5   27 o   53.696   0.6705  2894.04   72.002  2890.82  101.749  2897.27  101.903   53.666   0.9480   53.726   0.9484 -0.5976486E-01 1.340918 
1 1 1  -12    5   28 o   17.744   0.4512  315.721   15.971  287.593   22.436  344.617   22.740   16.940   0.6622   18.547   0.6130 -1.606417 0.9023913 
1 1 1  -12    5   29 o   32.629   0.5044  1068.28   32.892  1022.46   46.530  1114.06   46.502   31.927   0.7287   33.331   0.6976 -1.403706 1.008773 
1 1 1  -12    5   30 o   14.442   0.4723  209.291   13.631  199.831   19.283  218.741   19.271   14.115   0.6831   14.770   0.6524 -0.6547012 0.9445758 
1 1 1  -12    5   31 o   9.0466   0.5757   82.362   10.394   87.328   14.575   77.224   14.827   9.3262   0.7814   8.7671   0.8456 0.5591173 1.151379 
1 1 1  -12    5   32 o   22.518   0.4569  508.738   20.571  493.996   29.100  523.466   29.085   22.191   0.6557   22.845   0.6366 -0.6544018 0.9138390 
1 1 1  -12    5   33 o   21.827   0.4622  478.183   20.148  445.460   28.270  511.961   28.722   21.066   0.6710   22.588   0.6358 -1.522112 0.9243660 
1 1 1  -12    5   34 o   46.451   0.6169  2170.75   57.315  2182.20   81.060  2159.30   81.052   46.574   0.8702   46.328   0.8748 0.2464447 1.233895 
1 1 1  -12    5   35 o   29.971   0.4975  902.763   29.822  902.584   42.249  902.941   42.101   29.968   0.7049   29.975   0.7023 -0.6467819E-02 0.9950271 
1 1 1  -12    5   36 o   12.444   0.5129  155.712   12.765  156.617   18.091  154.814   18.015   12.480   0.7248   12.408   0.7260 0.7217884E-01 1.025848 
1 1 1  -12    5   37 o   3.9675   0.9467   14.213   9.3687   6.2306   13.475   21.683   13.035   3.3659   1.3380   4.5692   1.3396 -1.203280 1.893324 
1 1 1  -12    5   38 o   6.1166   1.0710   36.736   12.061   48.473   22.788   32.168   14.216   6.7235   1.6951   5.5096   1.3094 1.213897 2.141906 
1 1 1  -12    5   39 o   13.181   0.6896  177.723   16.562  171.146   30.205  180.550   19.806   12.972   1.1642   13.391   0.7395 -0.4189548 1.379263 
1 1 1  -12    5   40 o   28.502   0.6337  818.953   33.633  827.131   59.759  815.161   40.689   28.550   1.0466   28.453   0.7150 0.9703827E-01 1.267486 
1 1 1  -12    5   41 o   17.265   0.5835  301.970   19.371  304.031   24.315  298.388   32.051   17.371   0.6999   17.159   0.9340 0.2122478 1.167093 
1 1 1  -12    5   42 o   22.956   0.9483  534.946   43.538  534.946   43.538   0.0000   0.0000   22.956   0.9483  ?   ?       ?      ? 
1 1 1  -12    5   43 o   13.989   1.0175  199.589   28.469  199.589   28.469   0.0000   0.0000   13.989   1.0175  ?   ?       ?      ? 
1 1 1  -12    5   44 o   12.769   0.8156  168.030   20.562  167.340   27.000  168.982   31.727   12.769   1.0573   12.769   1.2423 -0.2489090E-03 1.631300 
1 1 1  -12    5   45 o   11.233   0.6944  128.265   15.021  133.635   25.057  125.253   18.767   11.379   1.1011   11.087   0.8464 0.2917566 1.388766 
1 1 1  -12    5   46 o   4.5854   1.0983   19.590   11.638   30.148   19.843   14.054   14.369   5.2594   1.6749   3.9114   1.4211 1.348037 2.196548 
1 1 1  -12    5   47 o   6.8441   0.9905   50.864   12.694   54.367   21.130   48.886   15.878   6.9628   1.5565   6.7254   1.2256 0.2373819 1.981100 
1 1 1  -12    5   48 o   9.6981   0.6537   97.892   12.520  116.580   17.864   79.853   17.551   10.642   0.8393   8.7543   1.0024 1.887517 1.307397 
1 1 1  -12    5   49 o   3.7400   0.9957   12.740   10.161   14.942   14.565   10.653   14.181   3.9007   1.4287   3.5792   1.3874 0.3215144 1.991496 
1 1 1  -12    5   50 o   6.3351   0.8730   46.982   10.785   69.664   15.087   23.273   15.425   8.1388   0.9268   4.5314   1.4798 3.607327 1.746084 
1 1 1  -12    5   51 o   5.9849   1.0124   41.818   11.851   47.746   18.327   37.558   15.536   6.3240   1.4759   5.6457   1.3861 0.6783056 2.024751 
1 1 1  -12    5   52 o   11.208   0.6429  134.384   14.266  135.543   21.759  133.509   18.894   11.198   0.9716   11.219   0.8421 -0.2064037E-01 1.285703 
1 1 1  -12    6    1 o   37.483   0.5634  1407.08   42.237  1383.91   59.527  1430.57   59.939   37.172   0.8007   37.794   0.7930 -0.6219978 1.126897 
1 1 1  -12    6    2 o   49.397   0.6537  2445.05   64.577  2400.48   91.043  2490.18   91.612   48.943   0.9301   49.850   0.9189 -0.9072723 1.307436 
1 1 1  -12    6    3 o   68.670   0.8272  4731.14  113.601  4694.68  160.367  4767.87  160.945   68.404   1.1722   68.936   1.1673 -0.5320816 1.654315 
1 1 1  -12    6    4 o   47.479   0.6337  2258.95   60.166  2304.24   84.874  2213.21   85.304   47.959   0.8849   46.999   0.9075 0.9591675 1.267496 
1 1 1  -12    6    5 o   57.514   0.7184  3315.53   82.626  3256.19  116.648  3375.28  117.056   56.996   1.0233   58.031   1.0086 -1.034866 1.436776 
1 1 1  -12    6    6 o   58.635   0.7256  3445.86   85.085  3474.81  120.208  3416.79  120.450   58.883   1.0207   58.388   1.0315 0.4950142 1.451150 
1 1 1  -12    6    7 o   24.391   0.4559  595.456   22.235  601.615   31.345  589.217   31.547   24.518   0.6392   24.264   0.6501 0.2542706 0.9117220 
1 1 1  -12    6    8 o   31.362   0.4921  984.383   30.867  968.633   43.462  1000.41   43.845   31.109   0.6986   31.615   0.6934 -0.5063896 0.9842755 
1 1 1  -12    6    9 f   25.179   0.4523  634.727   22.769  651.740   32.053  617.399   32.348   25.520   0.6280   24.838   0.6512 0.6820946 0.9046583 
1 1 1  -12    6   10 o   44.406   0.5870  1974.15   52.134  1956.44   73.513  1992.07   73.945   44.205   0.8315   44.606   0.8289 -0.4009438 1.174056 
1 1 1  -12    6   11 o   16.149   0.4888  256.290   15.207  278.165   25.611  244.376   18.900   16.670   0.7682   15.628   0.6047 1.042352 0.9776142 
1 1 1  -12    6   12 o   17.606   0.4953  309.820   16.687  311.477   28.062  308.913   20.756   17.640   0.7954   17.571   0.5906 0.6893158E-01 0.9906898 
1 1 1  -12    6   13 f   38.341   0.6424  1463.93   46.825  1496.96   80.178  1446.83   57.685   38.660   1.0370   38.021   0.7586 0.6389427 1.284820 
1 1 1  -12    6   14 o   29.519   0.5619  870.187   31.580  878.573   53.730  865.761   39.034   29.623   0.9069   29.414   0.6635 0.2084942 1.123722 
1 1 1  -12    6   15 f   38.812   0.6486  1508.95   47.747  1505.88   81.655  1510.55   58.858   38.775   1.0529   38.850   0.7575 -0.7503128E-01 1.297117 
1 1 1  -12    6   16 o   35.588   0.6202  1259.69   41.473  1244.32   50.473  1291.65   72.771   35.262   0.7157   35.914   1.0131 -0.6513824 1.240424 
1 1 1  -12    6   17 o   31.354   0.5850  980.815   34.470  974.527   42.011  993.770   60.301   31.206   0.6731   31.502   0.9571 -0.2953377 1.170096 
1 1 1  -12    6   18 o   45.180   0.8263  2043.64   74.666  2043.64   74.666   0.0000   0.0000   45.180   0.8263  ?   ?       ?      ? 
1 1 1  -12    6   19 o   69.330   1.1463  4817.74  158.951  4817.74  158.951   0.0000   0.0000   69.330   1.1463  ?   ?       ?      ? 
1 1 1  -12    6   20 o   54.687   0.8254  3000.49   84.967  3005.77  103.941  2989.86  147.513   54.782   0.9487   54.592   1.3510 0.1894608 1.650854 
1 1 1  -12    6   21 o   50.710   0.7744  2555.35   74.166  2510.76   90.606  2645.89  129.115   50.065   0.9049   51.355   1.2571 -1.289490 1.548890 
1 1 1  -12    6   22 o   26.025   0.5494  668.117   27.097  709.388   47.102  647.702   33.128   26.611   0.8850   25.438   0.6511 1.173317 1.098732 
1 1 1  -12    6   23 o   19.950   0.5253  390.837   20.077  424.992   34.266  372.981   24.776   20.598   0.8318   19.303   0.6418 1.294933 1.050586 
1 1 1  -12    6   24 o   58.340   0.8689  3416.90   95.754  3416.58  165.203  3417.06  117.505   58.301   1.4168   58.379   1.0064 -0.7868958E-01 1.737875 
1 1 1  -12    6   25 o   17.744   0.5479  322.722   18.227  293.840   31.122  337.800   22.487   17.119   0.9090   18.368   0.6121 -1.249130 1.095868 
1 1 1  -12    6   26 o   45.505   0.5979  2077.48   54.365  1971.13   76.753  2184.56   77.016   44.332   0.8656   46.677   0.8250 -2.344730 1.195802 
1 1 1  -12    6   27 o   13.577   0.4608  184.131   12.493  171.686   17.164  198.153   18.219   13.091   0.6556   14.064   0.6477 -0.9731665 0.9216144 
1 1 1  -12    6   28 o   26.806   0.4683  720.394   25.099  705.178   35.615  735.408   35.378   26.524   0.6714   27.088   0.6530 -0.5642624 0.9365686 
1 1 1  -12    6   29 o   17.500   0.4527  307.352   15.814  284.725   22.337  330.086   22.391   16.852   0.6628   18.148   0.6169 -1.295938 0.9054387 
1 1 1  -12    6   30 o   14.701   0.4638  216.725   13.632  225.909   19.413  207.791   19.146   15.009   0.6467   14.394   0.6651 0.6156349 0.9276595 
1 1 1  -12    6   31 o   12.058   0.5044  145.839   12.161  148.625   17.380  143.166   17.023   12.171   0.7140   11.945   0.7126 0.2255573 1.008727 
1 1 1  -12    6   32 o   15.689   0.4702  247.028   14.751  250.874   20.815  243.148   20.907   15.812   0.6582   15.566   0.6716 0.2464552 0.9403186 
1 1 1  -12    6   33 o   10.437   0.5498  109.766   11.445  101.899   16.351  117.324   16.026   10.067   0.8121   10.807   0.7415 -0.7399998 1.099654 
1 1 1  -12    6   34 o   18.099   0.4676  328.927   16.916  316.765   23.926  341.083   23.920   17.763   0.6735   18.435   0.6487 -0.6718140 0.9351112 
1 1 1  -12    6   35 o   6.4845   0.7945   43.416   10.023   48.714   14.189   38.138   14.162   6.9429   1.0218   6.0260   1.2170 0.9169245 1.589040 
1 1 1  -12    6   36 o   3.2662   0.9208   5.6684   9.0497   5.2086   13.116   6.0862   12.502   3.2660   1.3126   3.2663   1.2918 -0.2806187E-03 1.841678 
1 1 1  -12    6   37 o   13.471   0.5135  183.612   13.744  161.803   19.644  204.523   19.236   12.678   0.7747   14.265   0.6742 -1.587258 1.027043 
1 1 1  -12    6   38 o   28.874   0.7066  838.539   40.805   0.0000   0.0000  838.539   40.805  ?   ?    28.874   0.7066      ?      ? 
1 1 1  -12    6   39 o   16.069   0.6941  259.835   22.308   0.0000   0.0000  259.835   22.308  ?   ?    16.069   0.6941      ?      ? 
1 1 1  -12    6   40 o   10.678   0.8213  115.073   17.539   0.0000   0.0000  115.073   17.539  ?   ?    10.678   0.8213      ?      ? 
1 1 1  -12    6   41 o   12.637   0.7219  162.538   18.212  157.545   26.307  167.133   25.238   12.443   1.0570   12.831   0.9834 -0.3878975 1.443782 
1 1 1  -12    6   42 o   5.2287   1.6955   28.157   20.263   28.157   20.263   0.0000   0.0000   5.2287   1.6955  ?   ?       ?      ? 
1 1 1  -12    6   43 o   15.946   0.7167  256.881   22.857  256.881   22.857   0.0000   0.0000   15.946   0.7167  ?   ?       ?      ? 
1 1 1  -12    6   44 o   12.290   0.7599  156.504   16.791  158.198   19.893  152.306   31.314   12.482   0.7969   12.099   1.2941 0.3836136 1.519785 
1 1 1  -12    6   45 o   9.4463   0.7533   92.827   13.683   88.848   22.393   95.198   17.284   9.2414   1.2115   9.6512   0.8955 -0.4098015 1.506540 
1 1 1  -12    6   46 o   7.2526   0.9740   59.271   13.137   47.645   21.472   66.225   16.607   6.5043   1.6485   8.0009   1.0378 -1.496522 1.947957 
1 1 1  -12    6   47 o   16.439   0.6164  281.849   19.235  263.789   32.179  291.890   23.993   15.948   1.0089   16.930   0.7086 -0.9822102 1.232842 
1 1 1  -12    6   48 o   8.7325   0.6884   79.663   11.975   74.084   17.267   84.832   16.621   8.4180   1.0256   9.0469   0.9186 -0.6289120 1.376843 
1 1 1  -12    6   49 o   7.2023   0.8192   56.943   11.361   48.177   16.344   65.138   15.804   6.5527   1.2930   7.8519   1.0064 -1.299251 1.638479 
1 1 1  -12    6   50 o   18.602   0.5072  356.849   18.865  365.284   27.036  348.846   26.337   18.815   0.7185   18.388   0.7161 0.4263592 1.014413 
1 1 1  -12    6   51 o   6.1037   0.9264   47.604   12.015   16.287   18.310   71.289   15.924   4.0511   1.5748   8.1563   0.9761 -4.105197 1.852783 
1 1 1  -12    6   52 o   12.109   0.6185  158.624   14.711  141.378   22.124  172.294   19.697   11.424   0.9683   12.793   0.7698 -1.369677 1.237038 
1 1 1  -12    7    1 o   55.162   0.7082  3049.12   78.127  2990.46  110.254  3108.28  110.724   54.628   1.0091   55.696   0.9940 -1.067520 1.416476 
1 1 1  -12    7    2 o   45.915   0.6257  2111.44   57.454  2087.87   80.938  2135.37   81.571   45.656   0.8864   46.173   0.8833 -0.5166779 1.251368 
1 1 1  -12    7    3 o   41.538   0.5862  1728.03   48.670  1650.62   68.551  1806.71   69.111   40.598   0.8443   42.477   0.8135 -1.878521 1.172421 
1 1 1  -12    7    4 o   17.787   0.4508  316.698   16.034  321.554   22.547  311.729   22.805   17.925   0.6289   17.649   0.6461 0.2763290 0.9016677 
1 1 1  -12    7    5 o   4.6112   0.7656   22.148   6.9665   18.824   9.7480   25.617   9.9596   4.2583   1.1270   4.9640   1.0366 -0.7057652 1.531254 
1 1 1  -12    7    6 o   29.149   0.4873  850.459   28.407  857.005   40.058  843.838   40.289   29.262   0.6845   29.036   0.6938 0.2260036 0.9745913 
1 1 1  -12    7    7 o   57.976   0.7174  3367.66   83.163  3285.71  117.451  3450.06  117.770   57.267   1.0255   58.684   1.0034 -1.417133 1.434727 
1 1 1  -12    7    8 o   28.168   0.4724  794.416   26.603  815.756   37.447  772.671   37.800   28.551   0.6558   27.786   0.6802 0.7649918 0.9448601 
1 1 1  -12    7    9 o   48.480   0.6255  2353.39   60.646  2349.72   85.546  2357.10   85.987   48.442   0.8830   48.518   0.8861 -0.7587051E-01 1.250964 
1 1 1  -12    7   10 o   19.763   0.4250  391.256   16.780  405.363   23.466  376.497   24.003   20.128   0.5829   19.397   0.6187 0.7305756 0.8500561 
1 1 1  -12    7   11 o   26.820   0.5534  722.907   28.171  710.629   47.929  729.388   34.821   26.641   0.8995   26.999   0.6449 -0.3574314 1.106805 
1 1 1  -12    7   12 o   18.824   0.5015  355.381   18.040  351.946   30.306  357.266   22.452   18.751   0.8081   18.897   0.5941 -0.1453342 1.002969 
1 1 1  -12    7   13 o   9.3660   0.5643   89.548   10.123   81.404   16.518   94.447   12.811   9.0168   0.9160   9.7153   0.6593 -0.6984529 1.128607 
1 1 1  -12    7   14 o   56.133   0.8315  3137.77   88.585  3218.58  152.327  3096.47  108.892   56.658   1.3443   55.607   0.9791 1.051029 1.663043 
1 1 1  -12    7   15 o   54.538   0.8183  2980.23   84.479  2979.34  145.156  2980.69  103.884   54.516   1.3313   54.561   0.9520 -0.4534149E-01 1.636679 
1 1 1  -12    7   16 o   17.966   0.5048  317.291   17.085  306.585   20.743  339.873   30.126   17.505   0.5925   18.426   0.8175 -0.9214611 1.009614 
1 1 1  -12    7   17 o   23.367   0.5291  544.196   23.160  539.922   28.135  553.180   40.790   23.229   0.6056   23.505   0.8677 -0.2759590 1.058119 
1 1 1  -12    7   18 o   19.870   0.5967  395.070   23.714  395.070   23.714   0.0000   0.0000   19.870   0.5967  ?   ?       ?      ? 
1 1 1  -12    7   19 o   47.861   0.8605  2293.58   82.367  2293.58   82.367   0.0000   0.0000   47.861   0.8605  ?   ?       ?      ? 
1 1 1  -12    7   20 o   32.830   0.6119  1085.55   37.520  1096.94   45.667  1061.87   65.814   33.105   0.6897   32.555   1.0108 0.5505562 1.223730 
1 1 1  -12    7   21 o   56.488   0.8484  3200.58   90.150  3200.07  110.162  3201.61  156.856   56.511   0.9747   56.465   1.3890 0.4605484E-01 1.696837 
1 1 1  -12    7   22 o   55.600   0.8326  3081.81   87.331  3043.53  106.699  3159.48  151.999   55.109   0.9681   56.091   1.3549 -0.9821663 1.665236 
1 1 1  -12    7   23 o   42.809   0.7007  1841.17   56.643  1825.01   97.573  1849.39   69.565   42.649   1.1439   42.969   0.8095 -0.3196564 1.401356 
1 1 1  -12    7   24 o   48.397   0.7611  2357.62   69.521  2325.69  119.740  2373.86   85.387   48.124   1.2441   48.671   0.8772 -0.5473251 1.522233 
1 1 1  -12    7   25 o   27.706   0.5702  771.067   29.917  764.310   51.243  774.561   36.850   27.603   0.9282   27.809   0.6626 -0.2058601 1.140427 
1 1 1  -12    7   26 o   16.219   0.4405  263.357   14.285  258.341   19.932  268.654   20.483   16.060   0.6205   16.378   0.6253 -0.3172131 0.8809792 
1 1 1  -12    7   27 o   22.682   0.4485  515.242   20.337  494.772   28.474  536.558   29.057   22.222   0.6407   23.142   0.6278 -0.9202671 0.8969676 
1 1 1  -12    7   28 o   24.034   0.4568  579.021   21.953  564.371   31.002  593.755   31.091   23.728   0.6533   24.340   0.6387 -0.6111469 0.9136058 
1 1 1  -12    7   29 o   25.665   0.4655  660.511   23.896  656.186   33.861  664.803   33.727   25.581   0.6618   25.749   0.6549 -0.1681404 0.9310876 
1 1 1  -12    7   30 o   5.5814   0.8309   32.467   8.9706   35.373   13.152   29.938   12.267   5.8189   1.1707   5.3439   1.1793 0.4749980 1.661713 
1 1 1  -12    7   31 o   15.840   0.4593  251.598   14.546  242.914   20.445  260.501   20.700   15.563   0.6569   16.117   0.6422 -0.5545902 0.9186182 
1 1 1  -12    7   32 o   21.833   0.4595  478.436   20.060  488.299   28.331  468.519   28.407   22.060   0.6421   21.607   0.6574 0.4531765 0.9189392 
1 1 1  -12    7   33 o   26.665   0.4780  713.602   25.484  695.901   35.977  731.429   36.104   26.332   0.6831   26.998   0.6686 -0.6658421 0.9559060 
1 1 1  -12    7   34 o   23.237   0.4669  542.229   21.698  533.193   30.692  551.256   30.678   23.043   0.6660   23.431   0.6546 -0.3887215 0.9338594 
1 1 1  -12    7   35 o   16.521   0.5599  275.522   17.678  271.895   29.651  277.523   22.020   16.421   0.9029   16.622   0.6624 -0.2009640 1.119773 
1 1 1  -12    7   36 o   7.1580   0.9379   59.702   12.050   35.497   20.141   73.194   15.037   5.7969   1.6553   8.5191   0.8826 -2.722252 1.875838 
1 1 1  -12    7   37 o   29.553   0.7061  878.327   41.736   0.0000   0.0000  878.327   41.736  ?   ?    29.553   0.7061      ?      ? 
1 1 1  -12    7   38 o   30.046   0.7162  908.294   43.039   0.0000   0.0000  908.294   43.039  ?   ?    30.046   0.7162      ?      ? 
1 1 1  -12    7   39 o   14.549   0.7028  213.051   20.449   0.0000   0.0000  213.051   20.449  ?   ?    14.549   0.7028      ?      ? 
1 1 1  -12    7   40 o   15.774   0.5842  251.744   17.761  253.015   22.356  249.569   29.246   15.849   0.7053   15.699   0.9314 0.1500378 1.168307 
1 1 1  -12    7   41 o   15.617   0.5935  246.924   17.972  247.867   22.810  245.380   29.184   15.678   0.7275   15.556   0.9380 0.1218662 1.187040 
1 1 1  -12    7   42 f   15.453   0.6082  241.179   18.162  238.957   22.865  244.980   29.898   15.383   0.7432   15.524   0.9630 -0.1412640 1.216406 
1 1 1  -12    7   43 o   27.352   0.6352  750.815   32.465  732.856   39.229  789.844   57.832   26.919   0.7286   27.785   1.0407 -0.8657341 1.270425 
1 1 1  -12    7   44 o   19.238   0.6389  371.673   22.769  362.085   27.302  393.572   41.262   18.906   0.7220   19.570   1.0542 -0.6634884 1.277780 
1 1 1  -12    7   45 o   4.7084   1.2292   20.554   15.497   26.061   19.947   12.168   24.613   4.9960   1.6844   4.4207   1.7906 0.5753083 2.458341 
1 1 1  -12    7   46 o   5.0386   1.0817   24.356   11.914   41.799   19.925   14.648   14.864   6.1000   1.6098   3.9771   1.4453 2.122920 2.163397 
1 1 1  -12    7   47 o   7.4851   0.9405   62.067   13.051   55.507   21.519   65.884   16.414   7.0118   1.5732   7.9583   1.0312 -0.9465642 1.881029 
1 1 1  -12    7   48 o   14.214   0.5347  207.176   15.191  210.527   21.961  204.102   21.035   14.319   0.7668   14.109   0.7455 0.2100716 1.069460 
1 1 1  -12    7   49 o   9.7030   0.6358   98.634   12.293  108.603   17.458   88.830   17.313   10.211   0.8549   9.1954   0.9414 1.015161 1.271646 
1 1 1  -12    7   50 o   15.519   0.5365  250.913   16.523  216.664   23.395  284.997   23.339   14.418   0.8113   16.621   0.7021 -2.202913 1.072922 
1 1 1  -12    7   51 o   6.5024   0.9630   48.786   12.073   57.855   18.307   41.807   16.060   7.0530   1.3470   5.9518   1.3766 1.101133 1.925932 
1 1 1  -12    7   52 o   5.7950   1.0410   40.439   11.900   48.329   18.987   35.334   15.272   6.2101   1.5370   5.3799   1.4043 0.8301740 2.081939 
1 1 1  -12    8    1 o   25.375   0.4896  644.546   24.844  654.487   35.067  634.526   35.204   25.572   0.6856   25.179   0.6991 0.3934002 0.9791899 
1 1 1  -12    8    2 o   24.780   0.4813  614.464   23.843  592.103   33.487  637.459   33.958   24.323   0.6884   25.238   0.6728 -0.9148712 0.9625353 
1 1 1  -12    8    3 o   36.268   0.5468  1317.01   39.656  1336.21   55.860  1297.50   56.306   36.535   0.7645   36.001   0.7820 0.5339165 1.093592 
1 1 1  -12    8    4 o   28.654   0.4932  821.799   28.263  826.763   39.856  816.778   40.086   28.741   0.6934   28.567   0.7016 0.1743813 0.9864107 
1 1 1  -12    8    5 o   11.888   0.4668  141.594   11.083  149.128   15.605  133.927   15.743   12.207   0.6392   11.568   0.6804 0.6394129 0.9335541 
1 1 1  -12    8    6 o   38.326   0.5530  1471.42   42.357  1533.71   59.737  1408.45   60.069   39.143   0.7631   37.508   0.8007 1.634380 1.106092 
1 1 1  -12    8    7 o   72.798   0.8584  5312.91  124.977  5288.81  176.589  5337.10  176.900   72.633   1.2156   72.964   1.2122 -0.3313446 1.716763 
1 1 1  -12    8    8 o   79.988   0.9284  6416.22  148.516  6403.52  209.762  6428.98  210.305   79.908   1.3125   80.067   1.3133 -0.1585083 1.856739 
1 1 1  -12    8    9 o   67.527   0.8013  4568.94  108.209  4522.08  152.710  4616.19  153.353   67.178   1.1366   67.875   1.1297 -0.6962280 1.602513 
1 1 1  -12    8   10 o   44.122   0.7143  1950.57   59.641  1946.99  102.485  1952.41   73.338   44.080   1.1625   44.163   0.8303 -0.8313751E-01 1.428554 
1 1 1  -12    8   11 o   68.438   1.0068  4760.31  129.310  4513.18  222.865  4885.73  158.767   67.045   1.6621   69.832   1.1368 -2.787186 2.013627 
1 1 1  -12    8   12 f   9.7001   0.5479   95.024   10.277   90.752   16.632   97.662   13.071   9.5210   0.8735   9.8792   0.6616 -0.3581867 1.095705 
1 1 1  -12    8   13 o   46.986   0.7276  2190.75   65.057  2276.61  111.586  2146.54   80.074   47.667   1.1705   46.306   0.8646 1.360790 1.455202 
1 1 1  -12    8   14 o   68.250   0.9770  4664.48  126.176  4688.98  217.217  4652.00  155.009   68.356   1.5889   68.144   1.1374 0.2115936 1.954000 
1 1 1  -12    8   15 o   30.934   0.5863  954.300   33.880  947.933   41.061  967.879   59.966   30.778   0.6670   31.089   0.9644 -0.3110352 1.172619 
1 1 1  -12    8   16 o   3.6214   0.8867   11.989   7.8811   15.184   9.6661   5.6533   13.612   3.8737   1.1582   3.3692   1.3430 0.5044794 1.773427 
1 1 1  -12    8   17 o   70.915   1.0298  5085.65  136.820  5158.79  167.189  4937.38  238.064   71.740   1.1652   70.091   1.6983 1.649246 2.059584 
1 1 1  -12    8   18 o   4.2200   0.9191   18.493   8.7230   23.132   10.613   8.8351   15.314   4.7106   1.1390   3.7294   1.4428 0.9811430 1.838245 
1 1 1  -12    8   19 o   26.031   0.5537  672.042   27.008  660.637   32.747  696.300   47.758   25.693   0.6373   26.368   0.9056 -0.6744995 1.107355 
1 1 1  -12    8   20 o   6.7220   0.8879   48.104   10.516   50.735   12.531   41.838   19.337   7.1170   0.8804   6.3271   1.5422 0.7898917 1.775777 
1 1 1  -12    8   21 o   31.643   0.5975  997.350   35.432  987.288   43.034  1018.53   62.433   31.405   0.6851   31.881   0.9792 -0.4757385 1.195070 
1 1 1  -12    8   22 o   65.877   0.9591  4355.39  118.952  4347.23  145.434  4371.87  206.751   65.834   1.1045   65.920   1.5682 -0.8567810E-01 1.918137 
1 1 1  -12    8   23 o   57.387   0.8561  3300.33   92.840  3322.19  160.284  3289.29  113.890   57.494   1.3939   57.279   0.9942 0.2148819 1.712126 
1 1 1  -12    8   24 o   69.174   1.0073  4842.57  131.140  4736.69  226.518  4895.95  160.835   68.525   1.6528   69.823   1.1517 -1.297920 2.014504 
1 1 1  -12    8   25 o   23.059   0.5471  535.263   23.942  525.697   40.732  540.312   29.594   22.893   0.8896   23.226   0.6371 -0.3334694 1.094220 
1 1 1  -12    8   26 o   18.849   0.5393  358.311   19.241  349.543   32.851  362.890   23.739   18.665   0.8800   19.034   0.6236 -0.3688221 1.078574 
1 1 1  -12    8   27 o   20.240   0.4442  410.345   17.977  397.601   25.194  423.566   25.660   19.920   0.6324   20.560   0.6240 -0.6406746 0.8884261 
1 1 1  -12    8   28 o   38.230   0.5419  1466.84   41.416  1514.92   58.654  1419.04   58.489   38.857   0.7547   37.604   0.7777 1.253601 1.083726 
1 1 1  -12    8   29 o   17.909   0.4507  321.789   16.135  332.147   22.714  311.239   22.924   18.202   0.6239   17.617   0.6506 0.5841770 0.9014414 
1 1 1  -12    8   30 o   21.557   0.4561  465.978   19.663  471.957   27.800  459.993   27.816   21.695   0.6407   21.418   0.6494 0.2775497 0.9122358 
1 1 1  -12    8   31 o   5.7578   0.9132   38.337   10.332   19.459   17.475   48.485   12.812   4.5745   1.5760   6.9411   0.9229 -2.366561 1.826309 
1 1 1  -12    8   32 o   6.8222   0.8473   47.705   10.884   48.701   17.981   47.130   13.673   6.8081   1.3680   6.8364   1.0000 -0.2827883E-01 1.694574 
1 1 1  -12    8   33 o   7.8956   0.8632   71.894   11.788   43.398   19.399   88.577   14.843   6.4028   1.5348   9.3883   0.7905 -2.985486 1.726428 
1 1 1  -12    8   34 f   21.450   0.5609  469.383   22.716  443.110   38.621  483.280   28.089   20.961   0.9213   21.938   0.6402 -0.9776020 1.121851 
1 1 1  -12    8   35 o   8.7500   0.7050   73.826   12.044   96.014   19.772   60.734   15.187   9.7459   1.0144   7.7541   0.9793 1.991801 1.409990 
1 1 1  -12    8   36 f   26.117   0.4827  685.731   25.208  674.409   35.752  696.926   35.549   25.901   0.6902   26.333   0.6750 -0.4318428 0.9653580 
1 1 1  -12    8   37 o   6.8952   0.9727   45.685   12.242   65.024   22.260   37.302   14.657   7.8470   1.4725   5.9433   1.2715 1.903717 1.945476 
1 1 1  -12    8   38 o   8.6741   0.8106   75.743   13.193   78.539   23.239   74.413   16.026   8.7678   1.3252   8.5803   0.9339 0.1874990 1.621217 
1 1 1  -12    8   39 o   11.934   0.7102  149.151   15.396  132.300   27.567  156.790   18.561   11.392   1.2099   12.476   0.7439 -1.084040 1.420320 
1 1 1  -12    8   40 o   13.761   0.6039  191.664   16.093  192.231   20.381  190.725   26.228   13.808   0.7380   13.715   0.9562 0.9236622E-01 1.207878 
1 1 1  -12    8   41 o   25.084   0.5908  640.609   28.374  651.405   35.521  621.575   47.164   25.421   0.6987   24.748   0.9529 0.6733494 1.181581 
1 1 1  -12    8   42 o   12.186   0.6670  152.285   15.673  156.358   19.865  145.570   25.507   12.431   0.7990   11.940   1.0681 0.4912329 1.333909 
1 1 1  -12    8   43 o   3.7995   1.0752   8.9913   12.034   12.773   14.344   0.0003   22.117   3.8492   1.4166   3.7498   1.6180 0.9943461E-01 2.150495 
1 1 1  -12    8   44 o   5.0210   1.0991   13.250   12.978  -2.8327   15.249   55.494   24.715   2.9980   1.3176   7.0440   1.7595 -4.046002 2.198172 
1 1 1  -12    8   45 o   17.213   0.6509  294.974   20.759  280.867   24.784  328.142   38.002   16.619   0.7457   17.808   1.0670 -1.189238 1.301727 
1 1 1  -12    8   46 o   6.4034   1.0109   46.316   12.452   38.220   20.797   50.841   15.547   5.8219   1.6879   6.9849   1.1129 -1.163041 2.021722 
1 1 1  -12    8   47 o   5.3174   1.3033   23.513   18.428   1.9973   23.987   54.500   28.787   3.8781   1.6792   6.7567   1.9936 -2.878619 2.606514 
1 1 1  -12    8   48 o   8.3487   0.8977   79.321   13.549   64.621   22.316   87.905   17.052   7.5134   1.5369   9.1841   0.9283 -1.670736 1.795485 
1 1 1  -12    8   49 o   4.2206   1.0087   19.178   10.246   14.650   14.319   23.928   14.666   3.8522   1.4157   4.5890   1.4373 -0.7367866 2.017446 
1 1 1  -12    8   50 o   8.2064   0.8582   76.671   13.140   64.859   20.521   84.880   17.107   7.4730   1.4250   8.9398   0.9568 -1.466768 1.716404 
1 1 1  -12    8   51 o   11.502   0.6298  141.569   14.245  134.536   21.871  146.751   18.772   11.182   0.9779   11.822   0.7940 -0.6396809 1.259655 
1 1 1  -12    9    1 o   44.877   0.6202  2017.34   55.637  2075.47   78.425  1958.44   78.942   45.529   0.8613   44.224   0.8925 1.304287 1.240310 
1 1 1  -12    9    2 o   54.930   0.7030  3022.46   77.227  3040.10  108.924  3004.63  109.510   55.091   0.9886   54.768   0.9998 0.3233719 1.405993 
1 1 1  -12    9    3 o   49.632   0.6531  2467.70   64.805  2529.52   91.371  2405.12   91.927   50.259   0.9090   49.006   0.9379 1.253681 1.306129 
1 1 1  -12    9    4 o   54.586   0.6954  2984.37   75.920  2955.24  107.140  3013.75  107.596   54.318   0.9862   54.853   0.9808 -0.5355682 1.390881 
1 1 1  -12    9    5 o  100.035   1.1338 10049.53  226.831  9989.68  320.441 10109.63  321.137   99.736   1.6064  100.335   1.6003 -0.5986099 2.267534 
1 1 1  -12    9    6 o   10.890   0.4717  119.215   10.213  133.137   14.378  105.039   14.509   11.535   0.6233   10.245   0.7081 1.290188 0.9433377 
1 1 1  -12    9    7 o   22.480   0.4499  506.105   20.208  528.888   28.480  483.002   28.679   22.991   0.6194   21.970   0.6527 1.020674 0.8997860 
1 1 1  -12    9    8 o   92.221   1.0486  8533.96  193.339  8282.49  273.138  8786.49  273.709   90.855   1.5032   93.587   1.4623 -2.731926 2.097112 
1 1 1  -12    9    9 o  112.898   1.5692 12986.93  332.124 12400.91  574.356 13281.31  407.086  110.815   2.5915  114.981   1.7702 -4.165573 3.138413 
1 1 1  -12    9   10 f   24.669   0.5408  603.715   25.491  626.978   43.334  591.405   31.522   25.026   0.8658   24.311   0.6483 0.7144260 1.081620 
1 1 1  -12    9   11 o   33.157   0.5975  1089.32   37.832  1138.04   64.481  1063.74   46.718   33.712   0.9563   32.603   0.7165 1.109524 1.194964 
1 1 1  -12    9   12 o   39.562   0.6728  1588.11   50.209  1503.00   85.635  1632.69   61.980   38.735   1.1054   40.390   0.7673 -1.654808 1.345594 
1 1 1  -12    9   13 o   30.455   0.5696  920.960   33.172  953.487   56.248  903.614   41.075   30.861   0.9113   30.050   0.6834 0.8102989 1.139113 
1 1 1  -12    9   14 o   17.104   0.5937  295.220   20.130  317.355   27.417  269.333   29.650   17.807   0.7699   16.401   0.9039 1.405210 1.187300 
1 1 1  -12    9   15 o   54.188   0.8233  2939.01   83.662  2931.75  101.864  2954.07  146.650   54.106   0.9413   54.270   1.3511 -0.1638908 1.646691 
1 1 1  -12    9   16 o   34.518   0.6091  1176.02   39.491  1144.91   47.888  1242.17   69.815   33.822   0.7079   35.214   0.9913 -1.392593 1.218134 
1 1 1  -12    9   17 o   40.485   0.6823  1652.52   51.586  1672.50   62.805  1611.08   90.439   40.875   0.7682   40.094   1.1278 0.7813148 1.364629 
1 1 1  -12    9   18 o   12.019   0.6105  158.507   13.079  183.326   16.111  110.541   22.398   13.536   0.5952   10.503   1.0662 3.032286 1.221099 
1 1 1  -12    9   19 o   18.304   0.5469  338.663   18.398  343.768   22.121  327.207   33.136   18.534   0.5968   18.073   0.9167 0.4609528 1.093839 
1 1 1  -12    9   20 o   5.6957   0.9167   39.159   10.155   49.163   12.087   15.148   18.725   7.0059   0.8626   4.3854   1.6178 2.620498 1.833406 
1 1 1  -12    9   21 o   9.9689   0.6679   97.052   12.144   93.608   14.345  105.764   22.817   9.6688   0.7418   10.269   1.1110 -0.6002531 1.335876 
1 1 1  -12    9   22 o   44.831   0.7177  2002.38   60.592  1977.63   73.905  2053.12  105.827   44.431   0.8317   45.232   1.1698 -0.8007736 1.435338 
1 1 1  -12    9   23 o   26.073   0.5660  676.950   27.459  670.036   33.138  692.101   49.055   25.870   0.6405   26.275   0.9335 -0.4052620 1.132077 
1 1 1  -12    9   24 o   38.430   0.6703  1504.92   48.381  1413.07   83.034  1552.13   59.531   37.505   1.1070   39.355   0.7563 -1.850090 1.340687 
1 1 1  -12    9   25 o   20.798   0.5515  440.101   21.554  414.320   36.978  453.368   26.527   20.320   0.9099   21.275   0.6234 -0.9551220 1.102958 
1 1 1  -12    9   26 o   17.565   0.5328  306.282   17.847  319.404   30.492  299.445   22.012   17.841   0.8545   17.288   0.6366 0.5532417 1.065599 
1 1 1  -12    9   27 o   16.474   0.5562  275.733   17.235  262.138   29.596  282.709   21.201   16.153   0.9161   16.795   0.6312 -0.6423569 1.112491 
1 1 1  -12    9   28 o   24.639   0.5687  620.724   26.222  576.911   45.176  642.984   32.201   23.953   0.9430   25.325   0.6357 -1.372473 1.137304 
1 1 1  -12    9   29 o   3.3805   0.9613   5.0546   9.2839   8.0289   16.842   3.7564   11.127   3.7864   1.4988   2.9746   1.2043 0.8117564 1.922636 
1 1 1  -12    9   30 o   24.904   0.5680  627.854   26.665  608.005   45.804  638.028   32.795   24.586   0.9315   25.223   0.6501 -0.6375675 1.135946 
1 1 1  -12    9   31 o   15.748   0.5756  258.818   16.948  220.617   28.489  279.742   21.085   14.798   0.9626   16.699   0.6313 -1.900785 1.151184 
1 1 1  -12    9   32 o   15.500   0.5866  253.820   16.862  205.596   28.309  280.339   20.992   14.283   0.9910   16.717   0.6279 -2.434044 1.173136 
1 1 1  -12    9   33 o   10.266   0.5603  107.823   11.264   84.332   16.154  130.058   15.716   9.1512   0.8826   11.380   0.6905 -2.228694 1.120617 
1 1 1  -12    9   34 o   19.912   0.4604  398.228   18.332  394.821   25.969  401.612   25.884   19.827   0.6549   19.998   0.6472 -0.1708069 0.9207043 
1 1 1  -12    9   35 o   28.794   0.4945  833.603   28.472  819.630   40.319  847.501   40.211   28.552   0.7061   29.036   0.6924 -0.4843616 0.9889281 
1 1 1  -12    9   36 o   34.458   0.5287  1194.86   36.431  1220.93   51.626  1169.00   51.418   34.835   0.7410   34.082   0.7543 0.7525482 1.057398 
1 1 1  -12    9   37 o   8.2003   0.8762   69.218   12.686   69.964   23.454   68.909   15.083   8.1395   1.4958   8.2611   0.9129 -0.1215467 1.752407 
1 1 1  -12    9   38 o   18.717   0.6225  360.572   21.364  336.566   38.221  371.482   25.765   18.216   1.0491   19.218   0.6703 -1.001905 1.244975 
1 1 1  -12    9   39 o   5.2082   1.1712   24.776   14.139   41.857   22.206   13.128   18.337   6.2439   1.7223   4.1725   1.5877 2.071327 2.342468 
1 1 1  -12    9   40 o   5.3057   1.0100   31.763   11.613   42.046   14.708   14.736   18.925   6.3132   1.2089   4.2982   1.6183 2.015046 2.019965 
1 1 1  -12    9   41 o   26.276   0.5976  703.614   29.882  714.718   37.132  683.208   50.339   26.623   0.6974   25.929   0.9707 0.6939106 1.195227 
1 1 1  -12    9   42 o   15.670   0.5135  248.170   16.079  235.867   22.679  260.605   22.800   15.276   0.7423   16.064   0.7096 -0.7884903 1.026947 
1 1 1  -12    9   43 o   21.662   0.6167  462.727   24.899  438.043   29.833  519.405   45.206   20.802   0.7170   22.522   1.0036 -1.719437 1.233439 
1 1 1  -12    9   44 o   12.868   0.7292  165.950   17.250  159.509   20.507  181.535   31.900   12.518   0.8191   13.218   1.2067 -0.7005863 1.458408 
1 1 1  -12    9   45 o   9.0953   0.9343   92.220   14.534   97.722   17.319   79.119   26.724   9.7646   0.8868   8.4261   1.6448 1.338511 1.868665 
1 1 1  -12    9   46 o   6.0572   1.0090   43.795   12.361   24.770   20.698   54.343   15.412   4.8872   1.7134   7.2272   1.0662 -2.340034 2.018039 
1 1 1  -12    9   47 o   12.132   0.6813  155.654   15.602  143.724   26.254  162.168   19.399   11.685   1.1234   12.580   0.7711 -0.8946066 1.362560 
1 1 1  -12    9   48 o   9.7076   0.7488   98.991   14.040  103.444   23.225   96.427   17.624   9.8095   1.1838   9.6058   0.9174 0.2037268 1.497654 
1 1 1  -12    9   49 o   7.2532   0.8415   56.978   11.770   45.318   15.816   71.451   17.621   6.3328   1.2925   8.1735   1.0779 -1.840759 1.682991 
1 1 1  -12    9   50 o   11.471   0.6749  142.722   15.150  119.864   22.466  161.786   20.517   10.524   1.0673   12.417   0.8261 -1.893176 1.349715 
1 1 1  -12    9   51 o   5.8352   1.2332   43.039   15.004   38.900   18.655   50.621   25.249   5.5593   1.5948   6.1111   1.8813 -0.5518365 2.466299 
1 1 1  -12   10    1 o   60.754   0.7603  3697.82   92.377  3733.19  130.322  3662.10  130.962   61.047   1.0674   60.461   1.0830 0.5855103 1.520616 
1 1 1  -12   10    2 o   16.945   0.4650  287.346   15.756  278.663   22.228  296.113   22.336   16.688   0.6660   17.202   0.6492 -0.5148411 0.9300788 
1 1 1  -12   10    3 o   65.795   0.7972  4337.27  104.906  4308.46  147.985  4366.38  148.738   65.576   1.1284   66.015   1.1265 -0.4394913 1.594457 
1 1 1  -12   10    4 o   37.670   0.5539  1420.36   41.727  1426.35   58.830  1414.29   59.193   37.750   0.7792   37.590   0.7874 0.1602783 1.107747 
1 1 1  -12   10    5 o   43.255   0.5944  1873.35   51.409  1910.79   72.487  1835.45   72.922   43.690   0.8296   42.819   0.8515 0.8710938 1.188789 
1 1 1  -12   10    6 o   79.974   0.9266  6411.87  148.198  6352.54  209.166  6471.67  210.004   79.602   1.3138   80.346   1.3069 -0.7439804 1.853120 
1 1 1  -12   10    7 o   41.958   0.5774  1762.71   48.435  1802.02   68.254  1722.82   68.745   42.430   0.8043   41.486   0.8285 0.9440346 1.154717 
1 1 1  -12   10    8 o   65.247   0.7852  4264.84  102.465  4221.62  144.627  4308.39  145.189   64.915   1.1140   65.579   1.1070 -0.6644897 1.570456 
1 1 1  -12   10    9 o   34.299   0.6272  1180.20   40.733  1170.12   69.795  1185.41   50.162   34.181   1.0210   34.416   0.7287 -0.2353859 1.254375 
1 1 1  -12   10   10 o   62.796   0.9290  3969.17  110.074  3904.76  189.579  4001.93  135.198   62.384   1.5195   63.209   1.0695 -0.8245773 1.858086 
1 1 1  -12   10   11 o   57.291   0.8559  3300.09   92.664  3254.98  159.221  3323.20  113.950   56.975   1.3973   57.608   0.9890 -0.6331062 1.711900 
1 1 1  -12   10   12 o   19.485   0.5089  381.745   19.019  373.432   31.586  386.473   23.822   19.315   0.8176   19.654   0.6060 -0.3385487 1.017753 
1 1 1  -12   10   13 f   53.224   0.8043  2829.02   81.250  2868.35  139.300  2808.74  100.027   53.487   1.3022   52.961   0.9443 0.5260277 1.608559 
1 1 1  -12   10   14 o   32.078   0.6262  1056.80   36.827  1100.10   44.513  962.884   65.561   33.155   0.6713   31.002   1.0574 2.153711 1.252472 
1 1 1  -12   10   15 o   60.773   0.9046  3711.01  102.948  3724.31  125.381  3683.49  180.356   60.971   1.0282   60.575   1.4887 0.3961334 1.809265 
1 1 1  -12   10   16 o   67.333   0.9708  4533.14  122.926  4503.58  149.935  4593.76  214.697   67.036   1.1183   67.630   1.5873 -0.5936966 1.941683 
1 1 1  -12   10   17 o   80.786   1.1398  6557.28  173.115  6558.96  211.485  6553.86  301.382   80.865   1.3076   80.707   1.8671 0.1579666 2.279501 
1 1 1  -12   10   18 o   82.139   0.9407  6771.73  154.516  6854.74  218.120  6688.10  218.920   82.647   1.3196   81.631   1.3409 1.015442 1.881321 
1 1 1  -12   10   19 o   77.770   0.8968  6069.38  139.496  6049.60  196.893  6089.31  197.664   77.643   1.2679   77.898   1.2687 -0.2542725 1.793698 
1 1 1  -12   10   20 o   61.993   0.9157  3868.41  106.655  3888.25  130.363  3828.22  185.482   62.276   1.0467   61.710   1.5029 0.5663643 1.831408 
1 1 1  -12   10   21 o   72.947   1.0400  5333.54  143.011  5299.50  174.877  5402.26  248.484   72.663   1.2033   73.231   1.6966 -0.5677414 2.080002 
1 1 1  -12   10   22 o   46.753   0.7472  2196.22   65.529  2203.31   79.929  2181.67  114.442   46.893   0.8522   46.613   1.2276 0.2799911 1.494401 
1 1 1  -12   10   23 o   29.302   0.6799  861.780   39.819  872.122   55.496  850.807   57.166   29.486   0.9411   29.119   0.9816 0.3665409 1.359828 
1 1 1  -12   10   24 o   21.622   0.5432  472.699   22.245  455.719   37.810  481.688   27.509   21.314   0.8870   21.930   0.6272 -0.6160240 1.086315 
1 1 1  -12   10   25 o   8.6326   0.7973   85.322   11.657   53.169   19.628  102.841   14.489   7.1357   1.4252   10.130   0.7152 -2.993799 1.594599 
1 1 1  -12   10   26 o   26.690   0.5689  720.074   28.687  698.425   49.085  731.305   35.354   26.368   0.9308   27.012   0.6544 -0.6444817 1.137797 
1 1 1  -12   10   27 o   4.3228   0.9830   18.532   9.4609   16.048   15.939   19.884   11.756   4.2542   1.5025   4.3913   1.2678 -0.1371117 1.965941 
1 1 1  -12   10   28 o   39.474   0.6787  1577.54   50.571  1537.72   86.775  1598.02   62.231   39.054   1.1110   39.895   0.7799 -0.8407822 1.357414 
1 1 1  -12   10   29 o   30.528   0.4921  934.897   30.044  945.677   42.583  924.211   42.396   30.703   0.6935   30.352   0.6984 0.3511639 0.9841958 
1 1 1  -12   10   30 o   42.464   0.5800  1812.32   49.254  1787.33   69.660  1837.31   69.652   42.169   0.8260   42.758   0.8145 -0.5885582 1.160004 
1 1 1  -12   10   31 o   28.370   0.4826  808.015   27.380  801.600   38.763  814.402   38.680   28.257   0.6859   28.482   0.6790 -0.2258701 0.9651524 
1 1 1  -12   10   32 o   36.610   0.5378  1346.62   39.371  1384.30   55.718  1309.04   55.639   37.124   0.7504   36.096   0.7707 1.027596 1.075698 
1 1 1  -12   10   33 o   18.257   0.4590  334.792   16.755  331.204   23.937  338.239   23.460   18.160   0.6591   18.354   0.6391 -0.1942329 0.9180632 
1 1 1  -12   10   34 f   25.040   0.4753  630.094   23.800  618.347   33.765  641.695   33.553   24.807   0.6806   25.273   0.6638 -0.4669666 0.9506807 
1 1 1  -12   10   35 o   20.253   0.4686  412.149   18.981  417.048   26.902  407.293   26.784   20.373   0.6602   20.133   0.6652 0.2403965 0.9372302 
1 1 1  -12   10   36 o   32.438   0.6498  1066.73   39.265  1050.25   69.259  1074.54   47.665   32.195   1.0756   32.681   0.7293 -0.4857597 1.299513 
1 1 1  -12   10   37 o   14.792   0.6313  221.580   17.134  219.240   31.100  222.600   20.532   14.708   1.0573   14.877   0.6900 -0.1693258 1.262522 
1 1 1  -12   10   38 o   11.649   0.7263  141.155   15.322  128.961   27.813  146.469   18.360   11.243   1.2370   12.056   0.7614 -0.8136263 1.452529 
1 1 1  -12   10   39 o   17.622   0.5637  307.855   19.236  292.291   24.074  335.342   31.992   17.034   0.7066   18.209   0.8785 -1.175110 1.127418 
1 1 1  -12   10   40 o   11.702   0.6457  135.073   14.830  120.841   18.888  157.945   23.945   10.928   0.8642   12.476   0.9596 -1.548329 1.291437 
1 1 1  -12   10   41 o   13.530   0.6337  191.273   16.431  209.596   21.111  163.119   26.169   14.408   0.7326   12.651   1.0343 1.757271 1.267437 
1 1 1  -12   10   42 o   15.659   0.5184  247.995   16.233  250.838   23.184  245.260   22.736   15.747   0.7362   15.572   0.7300 0.1745701 1.036755 
1 1 1  -12   10   43 o   22.494   0.4986  512.209   22.431  515.986   31.821  508.479   31.625   22.576   0.7047   22.411   0.7056 0.1651535 0.9972456 
1 1 1  -12   10   44 o   14.071   0.6741  196.002   17.742  183.818   21.297  223.639   32.075   13.437   0.7925   14.705   1.0906 -1.267871 1.348147 
1 1 1  -12   10   45 o   25.234   0.7298  659.808   36.639  668.838   49.572  648.935   54.392   25.472   0.9731   24.996   1.0880 0.4752941 1.459665 
1 1 1  -12   10   46 o   16.238   0.6829  275.338   20.192  279.177   24.158  266.440   36.780   16.545   0.7301   15.931   1.1543 0.6135654 1.365846 
1 1 1  -12   10   47 o   3.2136   0.9729   1.2144   11.330  -5.2772   17.045   6.3534   15.165   3.0156   1.3549   3.4116   1.3965 -0.3959465 1.945811 
1 1 1  -12   10   48 o   6.4183   1.1644   50.493   15.102   56.921   19.491   40.839   23.889   7.0521   1.4309   5.7844   1.8373 1.267764 2.328754 
1 1 1  -12   10   49 o   6.5213   1.1124   51.555   13.694   54.065   16.172   45.195   25.741   7.0688   1.1439   5.9739   1.9082 1.094871 2.224833 
1 1 1  -12   10   50 o   16.434   0.7164  290.509   22.281  289.556   27.482  292.336   38.063   16.591   0.8282   16.276   1.1693 0.3147449 1.432887 
1 1 1  -12   10   51 o   6.3645   1.2050   51.856   15.160   49.236   18.797   56.733   25.644   6.3024   1.5109   6.4265   1.8775 -0.1241684 2.409922 
1 1 1  -12   11    1 o   25.330   0.4915  642.334   24.889  662.390   35.090  622.029   35.307   25.728   0.6819   24.931   0.7081 0.7968349 0.9830636 
1 1 1  -12   11    2 o   56.498   0.7181  3196.76   81.129  3136.48  114.413  3257.73  115.057   55.961   1.0223   57.034   1.0087 -1.072609 1.436114 
1 1 1  -12   11    3 o   72.913   0.8707  5329.29  126.942  5440.38  179.130  5217.23  179.918   73.679   1.2156   72.148   1.2469 1.530922 1.741379 
1 1 1  -12   11    4 o   26.507   0.4851  704.416   25.659  753.615   36.136  654.381   36.441   27.443   0.6584   25.571   0.7125 1.871960 0.9701401 
1 1 1  -12   11    5 o   67.662   0.8159  4587.16  110.416  4582.54  155.865  4591.82  156.439   67.628   1.1524   67.696   1.1555 -0.6803894E-01 1.631873 
1 1 1  -12   11    6 o   74.865   0.8760  5617.36  131.158  5536.00  185.088  5699.42  185.885   74.320   1.2452   75.410   1.2325 -1.090744 1.752028 
1 1 1  -12   11    7 o   78.176   0.9110  6126.16  142.438  6109.60  201.032  6142.85  201.846   78.070   1.2875   78.282   1.2892 -0.2119064 1.822036 
1 1 1  -12   11    8 o   22.930   0.5455  526.465   23.703  525.487   40.625  526.969   29.186   22.911   0.8866   22.949   0.6359 -0.3853798E-01 1.091060 
1 1 1  -12   11    9 o   57.879   0.8684  3349.52   95.100  3380.26  163.936  3333.92  116.753   58.059   1.4118   57.699   1.0117 0.3603516 1.736898 
1 1 1  -12   11   10 o   56.703   0.8565  3217.08   91.967  3236.79  158.117  3207.00  113.058   56.815   1.3915   56.590   0.9989 0.2245827 1.712927 
1 1 1  -12   11   11 o   3.0575   0.7994   3.8771   7.1712   14.401   10.691  -4.7298   9.6686   3.8403   1.2301   2.2747   1.0214 1.565620 1.598874 
1 1 1  -12   11   12 o   5.6292   0.7928   32.954   8.6189   29.048   13.247   35.822   11.350   5.2776   1.2703   5.9808   0.9489 -0.7032137 1.585573 
1 1 1  -12   11   13 o   19.774   0.6134  394.402   24.026  416.952   32.413  366.902   35.794   20.408   0.7941   19.140   0.9350 1.268007 1.226729 
1 1 1  -12   11   14 o   58.288   0.8730  3398.62   95.362  3383.89  115.989  3429.34  167.521   58.120   0.9978   58.456   1.4329 -0.3350639 1.746091 
1 1 1  -12   11   15 o   28.935   0.5788  837.614   31.096  836.626   37.539  839.773   55.512   28.914   0.6491   28.956   0.9586 -0.4193115E-01 1.157680 
1 1 1  -12   11   16 o   51.795   0.8021  2695.49   77.706  2707.67   94.560  2670.16  136.367   51.997   0.9093   51.593   1.3216 0.4040947 1.604180 
1 1 1  -12   11   17 o   44.891   0.7300  2032.28   61.180  2055.40   74.456  1984.23  107.347   45.305   0.8217   44.478   1.2067 0.8270798 1.459949 
1 1 1  -12   11   18 o   40.659   0.6754  1653.36   51.939  1666.03   89.556  1646.93   63.757   40.764   1.0985   40.555   0.7861 0.2084236 1.350761 
1 1 1  -12   11   19 o   54.327   0.8149  2937.61   83.901  3032.19  144.909  2889.92  102.905   54.954   1.3185   53.701   0.9581 1.253593 1.629828 
1 1 1  -12   11   20 o   38.540   0.7607  1489.54   58.612  1430.14   82.384  1550.42   83.406   37.760   1.0909   39.319   1.0606 -1.558964 1.521499 
1 1 1  -12   11   21 o   26.915   0.6565  726.739   35.300  744.553   49.162  707.781   50.716   27.257   0.9018   26.572   0.9543 0.6850300 1.313014 
1 1 1  -12   11   22 o   46.812   0.8613  2202.09   80.638  2180.54  113.300  2224.21  114.792   46.580   1.2162   47.043   1.2201 -0.4632835 1.722693 
1 1 1  -12   11   23 o   28.523   0.6686  815.290   38.086  755.413   52.900  879.729   54.878   27.435   0.9641   29.610   0.9267 -2.175581 1.337238 
1 1 1  -12   11   24 o   25.459   0.6536  650.147   33.238  642.712   45.767  658.445   48.350   25.307   0.9042   25.611   0.9439 -0.3038197 1.307153 
1 1 1  -12   11   25 o   27.257   0.5766  756.873   29.594  710.545   50.527  781.066   36.513   26.596   0.9499   27.918   0.6539 -1.321722 1.153237 
1 1 1  -12   11   26 o   10.533   0.6367  112.053   12.572  109.752   21.896  113.184   15.355   10.443   1.0483   10.623   0.7227 -0.1795893 1.273306 
1 1 1  -12   11   27 o   37.443   0.6578  1418.30   46.504  1383.39   79.772  1436.27   57.235   37.057   1.0764   37.829   0.7565 -0.7722092 1.315615 
1 1 1  -12   11   28 o   4.3059   0.8650   18.676   8.5123   7.1861   12.340   29.108   11.758   3.3401   1.2943   5.2716   1.1478 -1.931501 1.729929 
1 1 1  -12   11   29 o   28.476   0.4806  813.575   27.366  834.591   38.769  792.703   38.635   28.844   0.6720   28.109   0.6872 0.7351704 0.9612168 
1 1 1  -12   11   30 o   16.987   0.4553  289.409   15.463  294.731   22.178  284.375   21.569   17.138   0.6470   16.835   0.6406 0.3032169 0.9105214 
1 1 1  -12   11   31 o   46.608   0.6151  2185.11   57.339  2202.96   81.146  2167.32   81.032   46.799   0.8670   46.417   0.8729 0.3819427 1.230267 
1 1 1  -12   11   32 o   13.011   0.4875  170.009   12.683  170.152   18.105  169.871   17.773   13.015   0.6955   13.006   0.6833 0.9733200E-02 0.9749966 
1 1 1  -12   11   33 o   26.504   0.4788  705.766   25.380  704.886   35.938  706.641   35.846   26.488   0.6784   26.521   0.6758 -0.3343773E-01 0.9575640 
1 1 1  -12   11   34 o   5.3505   0.9037   30.103   9.6034   36.697   13.932   24.134   13.256   5.9054   1.2200   4.7955   1.3337 1.109976 1.807479 
1 1 1  -12   11   35 o   16.743   0.4735  281.609   15.837  300.570   22.656  263.489   22.147   17.295   0.6550   16.190   0.6840 1.105474 0.9469914 
1 1 1  -12   11   36 o   5.9228   0.9914   41.742   11.751   18.190   21.233   52.140   14.108   4.6651   1.7224   7.1805   0.9824 -2.515476 1.982845 
1 1 1  -12   11   37 o   15.405   0.6149  234.454   17.682  254.062   31.793  225.672   21.276   15.837   1.0038   14.974   0.7104 0.8630991 1.229757 
1 1 1  -12   11   38 o   29.427   0.6334  872.924   34.754  882.198   61.609  868.595   42.090   29.484   1.0448   29.370   0.7165 0.1145821 1.266880 
1 1 1  -12   11   39 f   16.416   0.5706  266.613   18.260  248.835   23.038  296.660   29.950   15.709   0.7333   17.123   0.8746 -1.413397 1.141283 
1 1 1  -12   11   40 o   19.144   0.5766  369.496   21.323  366.382   26.832  374.833   35.128   19.062   0.7038   19.226   0.9136 -0.1642723 1.153234 
1 1 1  -12   11   41 o   31.382   0.6242  996.253   37.456  988.763   46.528  1010.05   63.138   31.281   0.7437   31.483   1.0027 -0.2015839 1.248444 
1 1 1  -12   11   42 o   12.693   0.5477  163.344   13.901  163.405   19.777  163.285   19.545   12.694   0.7790   12.691   0.7700 0.2664566E-02 1.095321 
1 1 1  -12   11   43 o   23.060   0.5019  538.444   23.132  510.988   32.357  567.145   33.083   22.454   0.7205   23.665   0.6990 -1.210974 1.003854 
1 1 1  -12   11   44 o   9.9592   1.0135  110.329   18.753  125.981   24.558   88.439   29.043   11.015   1.1148   8.9037   1.6928 2.111084 2.026937 
1 1 1  -12   11   45 o   18.662   0.6513  356.898   22.238  354.745   26.549  361.961   40.711   18.674   0.7108   18.649   1.0915 0.2493477E-01 1.302563 
1 1 1  -12   11   46 o   10.570   0.7982  111.790   15.602  103.302   18.513  132.598   28.985   9.9944   0.9262   11.146   1.3003 -1.151515 1.596392 
1 1 1  -12   11   47 o   2.6094   0.8895 -24.4983   13.503 -20.0676   17.073 -31.8970   22.063   2.5188   1.2038   2.7000   1.3097 -0.1811860 1.778922 
1 1 1  -12   11   48 o   14.372   0.7891  223.133   22.296  232.577   29.446  210.443   34.134   14.832   0.9927   13.912   1.2268 0.9205523 1.578117 
1 1 1  -12   11   49 o   12.392   0.9204  173.848   22.280  143.614   32.747  199.906   30.401   11.206   1.4612   13.578   1.1195 -2.371980 1.840742 
1 1 1  -12   11   50 o   8.1981   0.8853   78.778   13.458   59.035   20.198   94.540   18.047   7.0087   1.4870   9.3876   0.9612 -2.378905 1.770643 
1 1 1  -12   11   51 o   13.208   0.6561  188.470   17.249  167.193   24.204  210.430   24.589   12.398   0.9761   14.018   0.8771 -1.620377 1.312282 
1 1 1  -12   12    1 o   54.427   0.7003  2966.64   76.231  2993.25  107.544  2939.77  108.071   54.673   0.9835   54.181   0.9973 0.4916077 1.400693 
1 1 1  -12   12    2 o   38.084   0.5661  1451.95   43.113  1477.62   60.834  1426.05   61.110   38.423   0.7916   37.745   0.8095 0.6771507 1.132251 
1 1 1  -12   12    3 o   55.515   0.7103  3087.44   78.829  3170.41  111.116  3003.36  111.850   56.267   0.9874   54.762   1.0212 1.505054 1.420515 
1 1 1  -12   12    4 o   66.904   0.8101  4484.37  108.397  4419.77  152.890  4549.67  153.706   66.419   1.1510   67.389   1.1404 -0.9701767 1.620270 
1 1 1  -12   12    5 o   69.012   0.8249  4771.80  113.845  4698.53  160.749  4845.53  161.254   68.480   1.1737   69.544   1.1594 -1.064636 1.649756 
1 1 1  -12   12    6 o   25.424   0.4715  648.005   23.923  692.652   33.677  602.527   33.989   26.311   0.6400   24.538   0.6926 1.772545 0.9430001 
1 1 1  -12   12    7 o   37.964   0.6527  1408.83   47.364  1557.12   81.522  1333.27   58.194   39.431   1.0337   36.498   0.7972 2.933140 1.305447 
1 1 1  -12   12    8 o   72.583   1.0405  5285.45  142.602  5282.51  246.195  5286.94  174.936   72.530   1.6972   72.635   1.2042 -0.1052170 2.081009 
1 1 1  -12   12    9 o   54.167   0.8356  2950.99   85.402  2907.80  147.137  2972.93  104.876   53.847   1.3662   54.486   0.9624 -0.6387749 1.671181 
1 1 1  -12   12   10 o   38.604   0.6656  1494.07   48.730  1487.14   83.305  1497.68   60.082   38.527   1.0811   38.681   0.7766 -0.1539612 1.331159 
1 1 1  -12   12   11 o   59.839   0.8729  3546.90   99.461  3729.11  170.816  3453.43  122.339   60.965   1.4009   58.712   1.0419 2.253296 1.745873 
1 1 1  -12   12   12 o   62.431   0.9156  3919.84  108.092  3875.50  185.574  3942.61  132.979   62.133   1.4934   62.729   1.0600 -0.5961075 1.831299 
1 1 1  -12   12   13 o   53.630   0.8401  2910.36   83.756  2958.54  101.695  2808.77  147.673   54.351   0.9355   52.908   1.3956 1.442875 1.680119 
1 1 1  -12   12   14 o   25.692   0.6638  664.997   33.900  731.145   47.197  594.498   48.724   27.022   0.8733   24.361   1.0000 2.660608 1.327679 
1 1 1  -12   12   15 o   42.251   0.8061  1788.50   68.072  1702.60   95.115  1878.70   97.466   41.211   1.1540   43.292   1.1257 -2.081398 1.612106 
1 1 1  -12   12   16 o   73.499   1.2228  5439.43  179.639  5616.46  252.878  5259.08  255.233   74.717   1.6922   72.281   1.7656 2.435532 2.445583 
1 1 1  -12   12   17 o   20.939   0.5334  435.821   21.133  448.741   36.604  429.360   25.883   21.166   0.8647   20.712   0.6248 0.4540195 1.066804 
1 1 1  -12   12   18 o   24.722   0.5442  605.141   25.633  634.490   43.943  590.004   31.558   25.166   0.8731   24.278   0.6499 0.8885536 1.088416 
1 1 1  -12   12   19 o   39.527   0.6610  1556.10   49.538  1596.44   85.356  1535.61   60.831   39.897   1.0697   39.157   0.7768 0.7405167 1.321973 
1 1 1  -12   12   20 o   37.383   0.6529  1412.28   45.978  1365.61   79.087  1436.11   56.509   36.898   1.0717   37.868   0.7461 -0.9700890 1.305850 
1 1 1  -12   12   21 o   47.873   0.7427  2268.59   67.182  2206.36   81.935  2396.26  117.362   46.912   0.8733   48.834   1.2016 -1.921947 1.485435 
1 1 1  -12   12   22 o   45.247   0.7297  2051.23   62.005  2042.46   75.582  2069.28  108.433   45.132   0.8373   45.363   1.1952 -0.2312355 1.459307 
1 1 1  -12   12   23 o   20.118   0.5745  417.963   21.079  437.152   25.420  375.724   37.714   20.892   0.6084   19.345   0.9748 1.547171 1.149045 
1 1 1  -12   12   24 o   30.007   0.6075  910.755   33.892  923.324   41.126  884.152   59.830   30.352   0.6775   29.661   1.0086 0.6910667 1.214977 
1 1 1  -12   12   25 o   31.082   0.6094  990.955   35.475  908.683   60.789  1033.44   43.686   30.058   1.0112   32.105   0.6804 -2.047523 1.218771 
1 1 1  -12   12   26 o   44.304   0.7203  1976.14   60.340  1973.51  103.810  1977.49   74.154   44.235   1.1734   44.372   0.8356 -0.1377411 1.440510 
1 1 1  -12   12   27 f   22.625   0.5360  504.032   23.237  547.721   39.641  481.162   28.681   23.347   0.8490   21.904   0.6547 1.443024 1.072096 
1 1 1  -12   12   28 o   36.965   0.6574  1388.71   45.743  1330.91   78.577  1418.34   56.259   36.340   1.0811   37.591   0.7483 -1.250687 1.314844 
1 1 1  -12   12   29 o   37.084   0.6456  1378.61   45.556  1366.19   56.225  1402.35   77.730   36.878   0.7623   37.289   1.0423 -0.4113121 1.291280 
1 1 1  -12   12   30 o   16.982   0.5336  289.369   17.517  288.292   22.086  291.194   28.760   16.949   0.6515   17.014   0.8452 -0.6480026E-01 1.067138 
1 1 1  -12   12   31 o   12.246   0.4960  150.551   12.148  151.891   17.270  149.240   17.091   12.300   0.7021   12.192   0.7009 0.1077166 0.9920579 
1 1 1  -12   12   32 o   21.403   0.4600  460.086   19.685  450.763   27.847  469.398   27.831   21.185   0.6572   21.620   0.6436 -0.4354153 0.9199004 
1 1 1  -12   12   33 o   29.356   0.4943  866.186   29.019  870.705   41.128  861.706   40.951   29.432   0.6987   29.279   0.6993 0.1526165 0.9885492 
1 1 1  -12   12   34 o   15.143   0.4845  230.644   14.661  225.111   20.975  235.930   20.501   14.963   0.7009   15.322   0.6690 -0.3590193 0.9689187 
1 1 1  -12   12   35 o   14.020   0.6348  198.311   16.433  198.492   29.586  198.231   19.761   13.999   1.0567   14.040   0.7038 -0.4023552E-01 1.269582 
1 1 1  -12   12   36 o   17.933   0.6126  327.080   20.146  318.023   36.443  331.065   24.175   17.720   1.0283   18.146   0.6661 -0.4264755 1.225214 
1 1 1  -12   12   37 o   14.779   0.6338  220.257   17.311  222.000   31.162  219.479   20.819   14.791   1.0534   14.766   0.7049 0.2494240E-01 1.267514 
1 1 1  -12   12   38 f   25.429   0.5794  647.995   28.286  635.494   35.206  670.760   47.509   25.119   0.7008   25.739   0.9229 -0.6200008 1.158835 
1 1 1  -12   12   39 o   28.658   0.6126  830.099   33.391  827.862   41.265  834.343   56.828   28.654   0.7200   28.661   0.9914 -0.6931305E-02 1.225266 
1 1 1  -12   12   40 o   20.217   0.5904  412.503   22.642  409.756   27.875  417.831   38.820   20.157   0.6914   20.276   0.9573 -0.1194248 1.180874 
1 1 1  -12   12   41 o   9.4538   0.6777   92.237   12.644  103.654   17.346   79.296   18.467   10.103   0.8584   8.8041   1.0488 1.299332 1.355317 
1 1 1  -12   12   42 o   12.795   0.7457  176.970   17.004  190.021   20.411  147.370   30.738   13.692   0.7454   11.898   1.2917 1.793398 1.491339 
1 1 1  -12   12   43 o   17.652   0.6443  312.654   20.944  303.295   24.974  334.837   38.449   17.290   0.7222   18.015   1.0672 -0.7246189 1.288577 
1 1 1  -12   12   44 o   7.6570   1.0410   63.156   14.045   62.425   16.536   65.050   26.607   7.7607   1.0654   7.5534   1.7888 0.2072763 2.082061 
1 1 1  -12   12   45 o   4.7529   1.1319   24.747   12.780   29.785   14.987   11.314   24.471   5.1837   1.4087   4.3221   1.7722 0.8615975 2.263887 
1 1 1  -12   12   46 o   12.705   0.7224  161.428   17.000  150.337   20.221  188.166   31.396   12.082   0.8368   13.328   1.1778 -1.246341 1.444821 
1 1 1  -12   12   47 o   4.8493   1.1192   25.687   12.424   34.310   19.448   19.742   16.148   5.3957   1.6494   4.3029   1.5131 1.092830 2.238331 
1 1 1  -12   12   48 o   7.3623   0.9251   58.159   13.113   74.849   21.114   47.680   16.730   8.2525   1.2793   6.4721   1.3367 1.780404 1.850248 
1 1 1  -12   12   49 o   8.9434   1.0746   94.740   15.990   92.125   31.506   95.647   18.557   8.4341   1.9119   9.4528   0.9816 -1.018668 2.149134 
1 1 1  -12   12   50 o   4.7754   1.0893   27.984   11.782   28.302   17.900   27.741   15.651   4.7828   1.5957   4.7680   1.4834 0.1483345E-01 2.178660 
1 1 1  -12   13    1 o   10.168   0.5297  103.497   10.766  103.014   15.455  103.953   15.007   10.145   0.7617   10.192   0.7362 -0.4640198E-01 1.059341 
1 1 1  -12   13    2 o   16.972   0.4720  288.170   16.019  294.767   22.834  281.776   22.480   17.163   0.6652   16.781   0.6698 0.3825607 0.9440050 
1 1 1  -12   13    3 o   9.6599   0.5257   93.306   10.152   96.917   14.602   89.928   14.123   9.8407   0.7419   9.4792   0.7450 0.3615084 1.051376 
1 1 1  -12   13    4 o   38.264   0.5578  1466.09   42.669  1504.46   60.075  1427.03   60.616   38.770   0.7748   37.758   0.8027 1.012093 1.115605 
1 1 1  -12   13    5 o   70.428   0.8377  4970.98  117.992  5014.08  166.546  4927.55  167.188   70.735   1.1772   70.120   1.1921 0.6149445 1.675448 
1 1 1  -12   13    6 o   12.925   0.5472  160.702   13.705  193.394   23.089  142.917   17.030   13.899   0.8306   11.950   0.7125 1.949060 1.094356 
1 1 1  -12   13    7 o   60.548   0.9059  3648.86  103.911  3759.23  179.543  3593.28  127.420   61.206   1.4667   59.889   1.0638 1.316944 1.811878 
1 1 1  -12   13    8 o   83.629   1.1706  6996.10  185.206  7117.63  319.842  6934.80  227.167   84.112   1.9013   83.146   1.3661 0.9663391 2.341165 
1 1 1  -12   13    9 o   23.597   0.5605  561.364   24.984  545.380   42.799  569.626   30.771   23.336   0.9170   23.858   0.6449 -0.5218143 1.121041 
1 1 1  -12   13   10 o   66.312   1.1224  4406.91  148.851   0.0000   0.0000  4406.91  148.851  ?   ?    66.312   1.1224      ?      ? 
1 1 1  -12   13   11 o   62.251   1.0696  3882.88  133.169   0.0000   0.0000  3882.88  133.169  ?   ?    62.251   1.0696      ?      ? 
1 1 1  -12   13   12 o   40.998   0.7977  1682.48   65.186  1498.98   90.447  1880.81   94.032   38.671   1.1694   43.324   1.0852 -4.653255 1.595394 
1 1 1  -12   13   13 o   25.833   0.6536  666.466   33.699  610.101   46.422  729.263   48.998   24.680   0.9405   26.985   0.9079 -2.304268 1.307175 
1 1 1  -12   13   14 o   16.737   0.6376  282.870   21.168  312.078   29.248  250.743   30.674   17.653   0.8284   15.820   0.9695 1.833643 1.275197 
1 1 1  -12   13   15 o   61.367   1.0615  3789.52  130.095  3971.04  182.491  3601.96  185.510   62.873   1.4513   59.861   1.5495 3.012047 2.123009 
1 1 1  -12   13   16 o   28.686   0.6791  827.587   38.810  895.775   54.285  756.290   55.508   29.902   0.9077   27.469   1.0104 2.432564 1.358223 
1 1 1  -12   13   17 o   53.928   0.6681  2914.68   72.055  2925.12  101.296  2903.99  102.516   54.027   0.9375   53.829   0.9522 0.1972847 1.336254 
1 1 1  -12   13   18 o   22.564   0.4361  510.110   19.657  520.688   27.309  498.737   28.317   22.808   0.5987   22.321   0.6343 0.4872208 0.8722168 
1 1 1  -12   13   19 o   30.388   0.4775  924.766   29.010  931.677   40.531  917.506   41.540   30.505   0.6643   30.271   0.6861 0.2340755 0.9550510 
1 1 1  -12   13   20 o   31.902   0.4886  1019.44   31.165  1022.17   43.673  1016.60   44.487   31.946   0.6835   31.858   0.6982 0.8832550E-01 0.9771025 
1 1 1  -12   13   21 o   38.452   0.6567  1472.98   47.470  1453.04   57.786  1514.37   83.246   38.076   0.7588   38.828   1.0720 -0.7519035 1.313391 
1 1 1  -12   13   22 o   13.486   0.5937  186.445   14.414  191.994   17.150  173.096   26.600   13.845   0.6194   13.128   1.0131 0.7168760 1.187418 
1 1 1  -12   13   23 o   40.186   0.6802  1614.90   51.343  1601.27   62.531  1643.10   89.947   39.957   0.7825   40.415   1.1128 -0.4578018 1.360359 
1 1 1  -12   13   24 o   26.766   0.5781  716.140   28.865  710.964   34.940  727.267   51.229   26.632   0.6560   26.900   0.9522 -0.2679920 1.156288 
1 1 1  -12   13   25 o   28.034   0.5749  792.689   30.508  777.902   52.162  800.377   37.612   27.816   0.9376   28.252   0.6656 -0.4366913 1.149895 
1 1 1  -12   13   26 o   20.380   0.5521  423.654   21.148  397.295   36.225  437.281   26.047   19.877   0.9112   20.884   0.6236 -1.007168 1.104195 
1 1 1  -12   13   27 o   17.533   0.5467  312.973   18.120  294.864   30.714  322.641   22.442   17.126   0.8967   17.939   0.6255 -0.8127937 1.093316 
1 1 1  -12   13   28 o   16.216   0.5678  272.895   17.077  239.957   29.435  289.607   20.966   15.438   0.9534   16.993   0.6169 -1.555806 1.135544 
1 1 1  -12   13   29 f   29.185   0.4862  855.448   28.371  831.272   40.214  879.405   40.032   28.773   0.6988   29.598   0.6763 -0.8251457 0.9724659 
1 1 1  -12   13   30 o   6.5484   0.7191   43.150   9.4087   45.922   13.612   40.613   13.019   6.7499   1.0083   6.3469   1.0257 0.4030342 1.438295 
1 1 1  -12   13   31 o   6.7885   0.6961   46.403   9.4222   51.812   13.674   41.514   13.001   7.1661   0.9541   6.4108   1.0140 0.7552972 1.392298 
1 1 1  -12   13   32 o   18.035   0.4616  326.712   16.647  325.217   23.720  328.164   23.370   17.993   0.6591   18.076   0.6464 -0.8285904E-01 0.9232088 
1 1 1  -12   13   33 f   16.548   0.4745  275.560   15.681  259.409   22.271  291.437   22.082   16.064   0.6932   17.032   0.6482 -0.9684181 0.9490620 
1 1 1  -12   13   34 o   19.311   0.4678  374.660   18.066  380.744   25.773  368.782   25.331   19.465   0.6620   19.157   0.6611 0.3080750 0.9356366 
1 1 1  -12   13   35 o   11.641   0.6955  139.528   14.736  130.927   26.735  143.281   17.660   11.350   1.1777   11.932   0.7401 -0.5813713 1.390938 
1 1 1  -12   13   36 o   13.534   0.7017  197.495   16.929  157.334   30.261  215.790   20.425   12.424   1.2179   14.643   0.6974 -2.219652 1.403399 
1 1 1  -12   13   37 o   30.286   0.6600  946.288   36.883  879.648   65.159  977.706   44.740   29.413   1.1077   31.159   0.7179 -1.745708 1.319985 
1 1 1  -12   13   38 o   5.9520   1.3297   37.762   15.429   37.762   15.429   0.0000   0.0000   5.9520   1.3297  ?   ?       ?      ? 
1 1 1  -12   13   39 o   28.364   0.7204  811.553   40.869  811.553   40.869   0.0000   0.0000   28.364   0.7204  ?   ?       ?      ? 
1 1 1  -12   13   40 o   14.516   0.7409  212.905   21.509  212.905   21.509   0.0000   0.0000   14.516   0.7409  ?   ?       ?      ? 
1 1 1  -12   13   41 o   6.7613   1.0732   42.782   13.160   32.243   15.411   71.154   25.287   5.4537   1.4044   8.0688   1.6232 -2.615089 2.146420 
1 1 1  -12   13   42 o   9.4449   0.8386   85.988   14.523   77.256   17.040  109.177   27.768   8.6822   0.9813   10.208   1.3602 -1.525383 1.677212 
1 1 1  -12   13   43 o   17.460   0.5137  310.044   17.922  319.267   25.066  300.397   25.636   17.733   0.7068   17.186   0.7458 0.5467224 1.027499 
1 1 1  -12   13   44 f   3.3737   0.9779   4.9298   10.579   1.3286   14.398   9.1543   15.595   3.0974   1.3203   3.6500   1.4430 -0.5525556 1.955876 
1 1 1  -12   13   45 o   8.8485   1.0068   91.408   14.854   98.836   17.552   72.660   27.885   9.7889   0.8965   7.9082   1.8031 1.880694 2.013655 
1 1 1  -12   13   46 o   16.334   0.6609  269.552   19.915  256.911   23.714  299.802   36.684   15.820   0.7495   16.849   1.0886 -1.029245 1.321701 
1 1 1  -12   13   47 o   5.0695   1.0977   32.020   12.804   39.214   15.047   13.145   24.375   5.8811   1.3126   4.2578   1.7597 1.623363 2.195318 
1 1 1  -12   13   48 o   9.4489   1.0160  100.673   16.040  104.177   31.810   99.478   18.573   9.2090   1.7916   9.6888   0.9585 -0.4798479 2.031904 
1 1 1  -12   13   49 o   3.7324   1.1375  -2.0699   13.338   28.378   28.029 -10.9832   15.165   4.9165   1.9375   2.5484   1.1924 2.368053 2.275014 
1 1 1  -12   13   50 o   3.6850   1.0306   12.656   11.598   4.2823   18.447   18.130   14.915   3.3730   1.4665   3.9970   1.4485 -0.6239724 2.061271 
1 1 1  -12   14    1 o   45.144   0.6215  2040.67   56.112  2041.21   79.235  2040.12   79.475   45.150   0.8775   45.138   0.8804 0.1227188E-01 1.242964 
1 1 1  -12   14    2 o   86.916   1.0065  7580.41  174.958  7551.95  247.231  7608.97  247.626   86.752   1.4249   87.080   1.4218 -0.3275146 2.012959 
1 1 1  -12   14    3 o   6.1189   0.7132   38.641   8.4008   32.747   12.236   43.897   11.554   5.6166   1.1284   6.6212   0.8725 -1.004587 1.426424 
1 1 1  -12   14    4 o   36.342   0.5472  1322.53   39.758  1353.13   56.011  1291.46   56.444   36.767   0.7617   35.918   0.7857 0.8486595 1.094333 
1 1 1  -12   14    5 o   16.490   0.5441  264.226   17.015  296.952   29.887  248.533   20.696   17.221   0.8677   15.759   0.6566 1.462016 1.088186 
1 1 1  -12   14    6 o   34.499   0.7518  1191.33   51.874   0.0000   0.0000  1191.33   51.874  ?   ?    34.499   0.7518      ?      ? 
1 1 1  -12   14    7 o   28.413   0.6879  807.984   39.089   0.0000   0.0000  807.984   39.089  ?   ?    28.413   0.6879      ?      ? 
1 1 1  -12   14    8 o   37.891   0.7764  1437.22   58.835   0.0000   0.0000  1437.22   58.835  ?   ?    37.891   0.7764      ?      ? 
1 1 1  -12   14    9 o   83.723   1.3608  7031.95  227.861   0.0000   0.0000  7031.95  227.861  ?   ?    83.723   1.3608      ?      ? 
1 1 1  -12   14   10 o   62.143   1.0637  3869.42  132.203   0.0000   0.0000  3869.42  132.203  ?   ?    62.143   1.0637      ?      ? 
1 1 1  -12   14   11 o   13.721   0.6542  188.407   17.953   0.0000   0.0000  188.407   17.953  ?   ?    13.721   0.6542      ?      ? 
1 1 1  -12   14   12 o   29.619   0.7001  881.490   41.333  917.198   56.926  841.675   60.111   30.258   0.9407   28.980   1.0371 1.278091 1.400169 
1 1 1  -12   14   13 o   32.124   0.6298  1046.65   37.091  1066.93   44.568  1000.95   66.899   32.648   0.6826   31.600   1.0585 1.047798 1.259523 
1 1 1  -12   14   14 o   41.434   0.7227  1757.12   55.047  1817.34   66.552  1626.65   97.949   42.602   0.7811   40.266   1.2163 2.335419 1.445477 
1 1 1  -12   14   15 o   51.913   0.8032  2694.43   77.924  2678.87   94.507  2727.46  137.720   51.707   0.9139   52.119   1.3212 -0.4116058 1.606468 
1 1 1  -12   14   16 o   66.044   0.7827  4374.80  103.381  4319.42  145.418  4431.39  146.999   65.621   1.1080   66.466   1.1058 -0.8455276 1.565417 
1 1 1  -12   14   17 o   58.207   0.7086  3397.75   82.472  3455.88  115.970  3338.26  117.309   58.713   0.9876   57.701   1.0165 1.012070 1.417278 
1 1 1  -12   14   18 o   3.3654   0.8230   9.1242   7.0322   3.6202   9.5876   15.533   10.346   2.7990   1.1232   3.9318   1.2032 -1.132874 1.645997 
1 1 1  -12   14   19 o   7.7602   0.5694   60.002   8.8105   54.932   11.948   66.045   13.044   7.4030   0.8070   8.1174   0.8035 -0.7143888 1.138740 
1 1 1  -12   14   20 o   35.164   0.5123  1239.08   36.019  1240.79   50.490  1237.31   51.399   35.189   0.7174   35.138   0.7314 0.5068207E-01 1.024503 
1 1 1  -12   14   21 o   42.110   0.5676  1778.36   47.795  1791.81   67.220  1764.62   67.971   42.272   0.7951   41.948   0.8102 0.3241539 1.135141 
1 1 1  -12   14   22 o   22.405   0.5440  492.184   22.784  473.005   27.432  534.839   40.911   21.728   0.6313   23.083   0.8862 -1.354887 1.088052 
1 1 1  -12   14   23 o   19.010   0.5686  370.941   19.724  383.803   23.721  342.126   35.505   19.571   0.6060   18.449   0.9622 1.121799 1.137178 
1 1 1  -12   14   24 o   8.7756   0.8423   88.882   11.876  100.317   14.022   59.853   22.341   10.001   0.7010   7.5504   1.5318 2.450370 1.684624 
1 1 1  -12   14   25 o   50.872   0.7948  2598.45   76.047  2576.29   92.749  2643.91  132.835   50.615   0.9162   51.130   1.2990 -0.5154228 1.589612 
1 1 1  -12   14   26 o   9.4780   0.6525   92.943   11.597   82.427   19.626   98.585   14.375   9.0440   1.0850   9.9119   0.7251 -0.8678923 1.305021 
1 1 1  -12   14   27 o   5.6873   0.9069   29.130   9.7422   52.183   17.639   19.010   11.686   7.0731   1.2946   4.3016   1.2705 2.771467 1.813895 
1 1 1  -12   14   28 o   33.929   0.6268  1163.83   40.215  1143.00   68.889  1174.60   49.531   33.660   1.0233   34.197   0.7242 -0.5367546 1.253631 
1 1 1  -12   14   29 o   12.726   0.5699  159.964   13.946  172.839   23.565  153.024   17.301   13.106   0.8990   12.347   0.7006 0.7590456 1.139776 
1 1 1  -12   14   30 o   20.328   0.4537  414.824   18.443  409.566   26.056  420.103   26.109   20.198   0.6450   20.457   0.6381 -0.2589989 0.9073248 
1 1 1  -12   14   31 o   41.249   0.5735  1713.12   47.309  1680.99   66.983  1745.09   66.827   40.860   0.8197   41.638   0.8025 -0.7776718 1.147083 
1 1 1  -12   14   32 o   14.388   0.5041  207.222   14.466  187.731   19.780  229.633   21.210   13.663   0.7239   15.113   0.7017 -1.450625 1.008148 
1 1 1  -12   14   33 o   31.358   0.5084  989.000   31.880  963.377   44.945  1014.95   45.226   30.947   0.7261   31.769   0.7118 -0.8211327 1.016832 
1 1 1  -12   14   34 o   17.391   0.6320  318.701   20.089  270.139   35.128  342.301   24.489   16.327   1.0758   18.454   0.6635 -2.127556 1.263937 
1 1 1  -12   14   35 o   23.359   0.7105  552.486   33.171  524.865   46.570  580.932   47.260   22.762   1.0230   23.957   0.9863 -1.195757 1.421055 
1 1 1  -12   14   36 o   27.514   0.7287  767.687   40.100  773.239   56.851  762.191   56.571   27.613   1.0294   27.414   1.0318 0.1988487 1.457487 
1 1 1  -12   14   37 o   10.048   0.8457  102.052   16.995  102.052   16.995   0.0000   0.0000   10.048   0.8457  ?   ?       ?      ? 
1 1 1  -12   14   38 o   7.4034   1.0459   55.779   15.487   55.779   15.487   0.0000   0.0000   7.4034   1.0459  ?   ?       ?      ? 
1 1 1  -12   14   39 o   13.646   0.7494  188.105   20.453  188.105   20.453   0.0000   0.0000   13.646   0.7494  ?   ?       ?      ? 
1 1 1  -12   14   40 o   20.497   0.4967  424.668   20.355  434.637   28.706  414.588   28.866   20.742   0.6920   20.252   0.7127 0.4902477 0.9933510 
1 1 1  -12   14   41 o   18.308   0.5026  339.236   18.400  330.198   25.757  348.654   26.294   18.058   0.7132   18.558   0.7084 -0.4993286 1.005231 
1 1 1  -12   14   42 o   10.590   0.6169  114.040   13.037  105.008   17.801  124.489   19.145   10.138   0.8779   11.041   0.8670 -0.9033203 1.233845 
1 1 1  -12   14   43 o   4.8001   1.0344   24.840   10.782   23.579   14.491   26.403   16.138   4.6737   1.4228   4.9265   1.5018 -0.2527719 2.068727 
1 1 1  -12   14   44 o   20.099   0.5065  411.497   20.359  412.853   28.708  410.125   28.876   20.134   0.7129   20.064   0.7196 0.7004738E-01 1.012970 
1 1 1  -12   14   45 o   22.155   0.6354  498.062   26.038  482.732   31.169  533.469   47.369   21.735   0.7170   22.575   1.0491 -0.8402500 1.270743 
1 1 1  -12   14   46 o   6.4748   1.0835   53.843   13.544   62.263   15.953   32.099   25.635   7.6688   1.0401   5.2807   1.9011 2.388102 2.167062 
1 1 1  -12   14   47 o   7.4338   1.0686   67.768   13.915   73.038   16.406   54.259   26.266   8.3068   0.9875   6.5608   1.8954 1.746054 2.137190 
1 1 1  -12   14   48 f   4.6935   1.2447   19.572   14.010   41.836   28.562   12.519   16.076   5.6469   2.0095   3.7400   1.4694 1.906817 2.489415 
1 1 1  -12   14   49 o   3.8948   1.1614   2.3428   13.418   33.070   28.339  -6.5368   15.234   5.0874   1.9643   2.7022   1.2399 2.385144 2.322877 
1 1 1  -12   15    1 o   87.823   1.2646  7818.58  208.832  7566.83  360.429  7945.81  256.221   86.665   2.0794   88.980   1.4398 -2.315239 2.529222 
1 1 1  -12   15    2 o   18.162   0.5814  330.860   19.729  328.491   34.717  331.990   23.977   18.110   0.9585   18.214   0.6582 -0.1038246 1.162757 
1 1 1  -12   15    3 o   28.004   0.6056  781.827   32.059  795.646   55.486  774.902   39.278   28.184   0.9844   27.825   0.7058 0.3585567 1.211249 
1 1 1  -12   15    4 o   38.576   0.6841  1481.46   50.090  1518.93   86.103  1462.30   61.584   38.932   1.1058   38.219   0.8057 0.7137909 1.368176 
1 1 1  -12   15    5 f   66.023   1.1379  4368.73  150.253   0.0000   0.0000  4368.73  150.253  ?   ?    66.023   1.1379      ?      ? 
1 1 1  -12   15    6 o   80.665   1.3255  6526.64  213.844   0.0000   0.0000  6526.64  213.844  ?   ?    80.665   1.3255      ?      ? 
1 1 1  -12   15    7 o   46.863   0.8801  2199.18   82.488   0.0000   0.0000  2199.18   82.488  ?   ?    46.863   0.8801      ?      ? 
1 1 1  -12   15    8 o   56.517   0.9952  3200.05  112.490   0.0000   0.0000  3200.05  112.490  ?   ?    56.517   0.9952      ?      ? 
1 1 1  -12   15    9 o   47.127   0.7450  2203.32   66.866  2299.00  114.583  2153.90   82.340   47.880   1.1966   46.374   0.8878 1.506039 1.489946 
1 1 1  -12   15   10 o   44.475   0.7244  1970.23   61.305  2021.71  104.851  1943.49   75.568   44.899   1.1676   44.051   0.8577 0.8480568 1.448819 
1 1 1  -12   15   11 o   22.439   0.5854  517.941   23.662  537.195   28.220  472.357   43.422   23.168   0.6090   21.710   1.0000 1.457914 1.170898 
1 1 1  -12   15   12 o   22.028   0.5771  495.959   22.984  510.161   27.413  462.348   42.171   22.578   0.6071   21.479   0.9817 1.098127 1.154213 
1 1 1  -12   15   13 o   41.984   0.7182  1779.44   55.643  1799.96   67.060  1734.10   99.694   42.395   0.7909   41.573   1.1990 0.8219795 1.436375 
1 1 1  -12   15   14 o   32.993   0.6408  1111.71   38.656  1144.51   46.487  1038.21   69.596   33.811   0.6875   32.174   1.0815 1.636299 1.281539 
1 1 1  -12   15   15 o   39.942   0.6950  1618.94   51.183  1651.29   61.780  1548.12   91.392   40.606   0.7607   39.278   1.1634 1.327988 1.390038 
1 1 1  -12   15   16 o   37.027   0.5252  1373.36   38.868  1384.44   54.185  1361.61   55.785   37.182   0.7287   36.872   0.7565 0.3098946 1.050324 
1 1 1  -12   15   17 o   26.611   0.4559  708.355   24.249  685.695   33.631  732.894   34.997   26.169   0.6426   27.054   0.6468 -0.8854179 0.9117384 
1 1 1  -12   15   18 o   29.355   0.4732  863.798   27.755  881.088   38.666  845.420   39.864   29.659   0.6518   29.050   0.6861 0.6090603 0.9463912 
1 1 1  -12   15   19 o   33.188   0.4981  1103.59   33.047  1101.66   46.093  1105.64   47.406   33.159   0.6950   33.217   0.7136 -0.5802917E-01 0.9961306 
1 1 1  -12   15   20 o   33.300   0.5011  1110.98   33.370  1087.68   46.703  1135.29   47.697   32.943   0.7088   33.657   0.7086 -0.7132988 1.002275 
1 1 1  -12   15   21 o   47.071   0.6118  2224.66   57.580  2271.85   81.052  2176.58   81.813   47.578   0.8518   46.564   0.8785 1.013618 1.223648 
1 1 1  -12   15   22 o   35.350   0.5181  1253.84   36.620  1280.41   51.520  1226.71   52.061   35.730   0.7210   34.970   0.7444 0.7606506 1.036271 
1 1 1  -12   15   23 o   24.313   0.5737  600.865   25.691  612.926   30.991  574.366   45.938   24.727   0.6267   23.898   0.9611 0.8295479 1.147374 
1 1 1  -12   15   24 o   16.362   0.5712  269.750   17.132  271.040   20.506  266.771   31.171   16.442   0.6236   16.283   0.9572 0.1587601 1.142385 
1 1 1  -12   15   25 o   34.649   0.6283  1186.77   40.977  1149.43   49.747  1265.57   72.269   33.843   0.7350   35.454   1.0192 -1.610909 1.256548 
1 1 1  -12   15   26 f   28.655   0.5814  824.831   31.580  826.263   54.109  824.092   38.890   28.651   0.9443   28.659   0.6785 -0.7310867E-02 1.162753 
1 1 1  -12   15   27 o   23.743   0.5533  564.775   24.947  572.574   42.706  560.734   30.737   23.849   0.8954   23.638   0.6502 0.2105503 1.106512 
1 1 1  -12   15   28 o   41.898   0.7032  1773.57   55.687  1754.80   95.668  1783.19   68.485   41.677   1.1477   42.120   0.8130 -0.4424324 1.406484 
1 1 1  -12   15   29 o   12.277   0.6173  148.981   14.901  166.562   23.805  137.654   19.108   12.856   0.9258   11.698   0.8167 1.158861 1.234585 
1 1 1  -12   15   30 o   17.832   0.4744  318.669   16.898  298.022   23.291  341.613   24.554   17.223   0.6762   18.441   0.6657 -1.217962 0.9488744 
1 1 1  -12   15   31 o   28.595   0.6110  818.534   32.649  808.463   39.542  840.109   57.874   28.360   0.6972   28.830   1.0037 -0.4698048 1.222088 
1 1 1  -12   15   32 o   43.982   0.7500  1963.81   61.712  1973.87   75.171  1943.01  108.076   44.252   0.8494   43.712   1.2362 0.5404396 1.499901 
1 1 1  -12   15   33 o   19.384   0.5921  371.823   21.338  360.444   25.619  397.594   38.555   18.936   0.6765   19.832   0.9720 -0.8968086 1.184239 
1 1 1  -12   15   34 o   20.593   0.7059  429.376   29.060  440.019   40.843  418.464   41.355   20.856   0.9792   20.330   1.0171 0.5264435 1.411834 
1 1 1  -12   15   35 o   11.579   0.8368  136.361   19.346  133.328   26.484  139.832   28.329   11.446   1.1569   11.712   1.2094 -0.2663898 1.673663 
1 1 1  -12   15   36 o   17.848   0.7397  324.066   26.346  347.196   37.156  300.680   37.361   18.500   1.0042   17.195   1.0864 1.304668 1.479413 
1 1 1  -12   15   37 o   8.5838   0.8137   76.933   13.219   81.110   16.521   69.501   22.036   8.9462   0.9234   8.2213   1.3402 0.7249565 1.627462 
1 1 1  -12   15   38 o   15.085   0.6156  231.470   17.749  233.798   22.134  227.275   29.707   15.221   0.7271   14.948   0.9937 0.2726517 1.231269 
1 1 1  -12   15   39 o   14.767   0.6220  216.259   17.621  204.165   21.750  239.359   30.060   14.207   0.7655   15.327   0.9806 -1.120103 1.243991 
1 1 1  -12   15   40 o   3.8056   1.0067   11.878   10.409   14.848   14.127   8.3487   15.397   3.9882   1.4139   3.6230   1.4333 0.3652644 2.013337 
1 1 1  -12   15   41 o   7.3871   0.8227   57.909   11.697   66.286   16.225   48.843   16.878   8.0347   1.0097   6.7395   1.2993 1.295146 1.645451 
1 1 1  -12   15   42 o   25.703   0.5092  671.294   26.176  676.010   36.976  666.556   37.062   25.795   0.7167   25.610   0.7236 0.1848850 1.018455 
1 1 1  -12   15   43 o   8.1057   0.7477   68.665   12.025   76.477   16.762   60.380   17.261   8.6067   0.9738   7.6047   1.1349 1.001919 1.495403 
1 1 1  -12   15   44 f   9.3590   0.6738   90.796   12.600   92.617   17.564   88.865   18.086   9.4641   0.9279   9.2538   0.9772 0.2103043 1.347595 
1 1 1  -12   15   45 o   16.296   0.5267  272.427   17.151  257.016   23.953  288.639   24.568   15.816   0.7572   16.776   0.7323 -0.9593277 1.053375 
1 1 1  -12   15   46 o   6.9929   1.0804   58.657   13.344   61.402   15.512   50.846   26.166   7.6121   1.0189   6.3738   1.9055 1.238342 2.160807 
1 1 1  -12   15   47 o   11.077   0.7680  123.652   15.688  111.317   18.513  155.075   29.548   10.284   0.9001   11.870   1.2446 -1.586724 1.535970 
1 1 1  -12   15   48 o   12.527   0.7766  161.638   17.639  196.166   33.945  148.866   20.646   13.193   1.2865   11.861   0.8703 1.331822 1.553229 
1 1 1  -12   15   49 o   7.5328   1.1336   59.413   14.988  105.154   30.384   44.704   17.230   9.0241   1.7466   6.0415   1.4454 2.982634 2.267138 
1 1 1  -12   16    1 o   39.079   0.6991  1531.50   51.649  1526.10   88.885  1534.26   63.463   39.015   1.1391   39.144   0.8106 -0.1290207 1.398113 
1 1 1  -12   16    2 o   43.507   0.7310  1885.99   60.319  1931.12  103.835  1863.00   74.105   43.884   1.1831   43.131   0.8591 0.7526550 1.462073 
1 1 1  -12   16    3 o   19.139   0.5803  370.795   20.708  355.597   36.254  378.155   25.229   18.840   0.9622   19.438   0.6490 -0.5981598 1.160570 
1 1 1  -12   16    4 o   14.755   0.5530  208.067   15.580  251.138   27.267  187.186   18.985   15.835   0.8609   13.675   0.6942 2.160546 1.105927 
1 1 1  -12   16    5 o   22.049   0.5518  472.923   23.185  531.696   40.307  443.861   28.344   23.040   0.8747   21.058   0.6730 1.982170 1.103632 
1 1 1  -12   16    6 o   45.433   0.7564  2065.54   64.969  2080.19  112.095  2058.13   79.726   45.536   1.2308   45.330   0.8794 0.2066078 1.512710 
1 1 1  -12   16    7 o   4.6977   0.9313   24.428   9.5572   9.0617   16.932   31.613   11.578   3.8754   1.5122   5.5200   1.0874 -1.644556 1.862565 
1 1 1  -12   16    8 o   5.0096   0.9629   25.200   9.5389   28.925   16.268   23.248   11.776   5.2919   1.4795   4.7273   1.2327 0.5645905 1.925749 
1 1 1  -12   16    9 o   87.233   1.2278  7663.65  202.315  7649.54  348.767  7670.80  248.374   87.078   2.0026   87.389   1.4211 -0.3111267 2.455596 
1 1 1  -12   16   10 o   8.8088   0.7812   77.790   13.647   77.656   18.152   77.964   20.697   8.8016   1.0312   8.8159   1.1738 -0.1429558E-01 1.562434 
1 1 1  -12   16   11 o   25.583   0.5957  664.268   27.658  676.659   32.984  634.914   50.766   26.000   0.6343   25.167   1.0086 0.8333168 1.191467 
1 1 1  -12   16   12 o   4.1301   0.9477   16.832   8.7993   19.061   10.715   12.217   15.419   4.2979   1.2004   3.9624   1.4668 0.3355265 1.895404 
1 1 1  -12   16   13 o   21.985   0.5628  487.006   22.460  491.028   26.715  477.308   41.481   22.149   0.6031   21.822   0.9504 0.3267670 1.125625 
1 1 1  -12   16   14 o   27.261   0.5867  747.943   29.249  753.020   34.961  736.101   53.396   27.426   0.6374   27.096   0.9853 0.3301792 1.173473 
1 1 1  -12   16   15 o   39.721   0.5475  1579.73   43.478  1544.24   60.534  1617.54   62.488   39.261   0.7709   40.182   0.7776 -0.9203186 1.094954 
1 1 1  -12   16   16 o   53.546   0.6665  2876.14   71.373  2855.10  100.053  2897.95  101.844   53.348   0.9377   53.745   0.9475 -0.3970757 1.333079 
1 1 1  -12   16   17 o   13.975   0.4416  197.022   12.239  209.679   16.617  182.015   18.093   14.471   0.5741   13.479   0.6712 0.9915504 0.8832199 
1 1 1  -12   16   18 o   72.040   0.8441  5220.37  121.610  5169.94  171.205  5271.71  172.772   71.688   1.1941   72.391   1.1933 -0.7024155 1.688158 
1 1 1  -12   16   19 o   26.947   0.4609  727.192   24.829  716.150   34.521  739.023   35.736   26.735   0.6456   27.158   0.6579 -0.4225807 0.9217920 
1 1 1  -12   16   20 o   25.175   0.4517  634.773   22.737  619.219   31.699  651.256   32.631   24.858   0.6376   25.492   0.6400 -0.6347218 0.9034295 
1 1 1  -12   16   21 o   5.0655   0.7822   26.677   7.7382   20.586   10.621   33.568   11.297   4.4410   1.1769   5.6900   1.0306 -1.249018 1.564384 
1 1 1  -12   16   22 o   29.464   0.4777  870.523   28.145  862.150   39.465  879.189   40.149   29.321   0.6730   29.608   0.6780 -0.2876987 0.9553103 
1 1 1  -12   16   23 o   38.342   0.6625  1464.07   47.741  1436.45   58.038  1521.87   83.952   37.826   0.7672   38.859   1.0802 -1.033039 1.324939 
1 1 1  -12   16   24 o   2.9150   0.8864  -0.0215   8.8964   4.2506   10.307 -12.5034   17.618   2.9207   1.1672   2.9094   1.3344 0.1134825E-01 1.772842 
1 1 1  -12   16   25 o   13.921   0.5925  195.620   14.959  196.761   17.775  192.848   27.694   14.006   0.6345   13.836   1.0008 0.1704922 1.184993 
1 1 1  -12   16   26 o   14.961   0.5914  226.249   16.181  227.886   19.349  222.441   29.507   15.070   0.6420   14.853   0.9933 0.2167463 1.182700 
1 1 1  -12   16   27 o   7.9722   0.7103   61.534   11.089   77.794   18.039   51.656   14.060   8.7841   1.0268   7.1604   0.9818 1.623751 1.420642 
1 1 1  -12   16   28 o   17.938   0.6573  324.066   23.510  322.028   31.982  326.462   34.678   17.882   0.8943   17.994   0.9636 -0.1124763 1.314604 
1 1 1  -12   16   29 o   19.162   0.6571  369.680   25.119  361.175   34.147  379.709   37.080   18.927   0.9021   19.397   0.9558 -0.4698296 1.314293 
1 1 1  -12   16   30 o   18.980   0.5744  353.447   20.343  337.906   24.432  388.578   36.734   18.339   0.6661   19.621   0.9361 -1.282230 1.148880 
1 1 1  -12   16   31 o   14.947   0.6705  224.516   20.043  224.516   20.043   0.0000   0.0000   14.947   0.6705  ?   ?       ?      ? 
1 1 1  -12   16   32 o   12.294   0.7219  152.049   17.751  152.049   17.751   0.0000   0.0000   12.294   0.7219  ?   ?       ?      ? 
1 1 1  -12   16   33 o   32.308   0.7566  1058.04   48.884  1066.91   69.052  1049.13   69.214   32.446   1.0641   32.170   1.0758 0.2761688 1.513137 
1 1 1  -12   16   34 o   4.2093   1.0882   12.847   12.110   23.783   18.971   5.3267   15.732   4.9109   1.6427   3.5077   1.4276 1.403230 2.176371 
1 1 1  -12   16   35 o   20.039   0.6066  405.048   22.736  407.260   40.017  403.993   27.628   20.043   0.9983   20.034   0.6895 0.9416580E-02 1.213240 
1 1 1  -12   16   36 o   24.599   0.6984  615.728   34.210  596.868   50.327  631.928   46.643   24.228   1.0386   24.969   0.9340 -0.7409115 1.396810 
1 1 1  -12   16   37 o   4.1515   1.0776   14.942   11.563   17.558   14.310   10.019   19.630   4.2373   1.4267   4.0657   1.6153 0.1715975 2.155103 
1 1 1  -12   16   38 f   11.969   0.6550  145.145   15.014  144.142   18.690  146.969   25.208   11.938   0.7828   12.000   1.0503 -0.6227112E-01 1.309969 
1 1 1  -12   16   39 o   12.545   0.5613  159.648   14.077  165.088   19.917  154.217   19.899   12.761   0.7804   12.328   0.8071 0.4331474 1.122658 
1 1 1  -12   16   40 o   11.078   0.6039  124.836   13.366  117.240   18.569  133.003   19.254   10.726   0.8656   11.430   0.8422 -0.7040215 1.207717 
1 1 1  -12   16   41 o   5.6619   0.9645   35.432   11.061   46.516   15.514   23.970   15.776   6.5836   1.2232   4.7402   1.4916 1.843403 1.929080 
1 1 1  -12   16   42 o   12.865   0.5529  168.769   14.221  167.367   19.816  170.258   20.421   12.812   0.7733   12.917   0.7905 -0.1046286 1.105812 
1 1 1  -12   16   43 o   13.361   0.5472  182.650   14.567  163.241   20.420  202.762   20.786   12.624   0.8088   14.098   0.7372 -1.473722 1.094335 
1 1 1  -12   16   44 o   14.723   0.5337  222.314   15.702  213.545   22.319  230.908   22.094   14.427   0.7735   15.020   0.7355 -0.5933371 1.067400 
1 1 1  -12   16   45 o   12.824   0.5671  170.916   14.468  189.994   20.408  151.641   20.513   13.573   0.7518   12.076   0.8494 1.497603 1.134287 
1 1 1  -12   16   46 o   11.912   0.7339  142.749   16.171  130.070   19.158  174.169   30.159   11.158   0.8585   12.665   1.1907 -1.506147 1.467875 
1 1 1  -12   16   47 o   6.5754   1.1374   55.777   15.211   64.747   18.895   39.262   25.639   7.6328   1.2378   5.5179   1.9085 2.114893 2.274726 
1 1 1  -12   16   48 o   8.4654   0.9909   79.510   15.980   65.788   19.864  104.679   26.903   7.4671   1.3810   9.4637   1.4214 -1.996608 1.981769 
1 1 1  -12   17    1 o   32.522   0.5304  1059.05   34.500  1055.26   48.915  1062.80   48.667   32.464   0.7534   32.580   0.7469 -0.1161041 1.060841 
1 1 1  -12   17    2 o   14.447   0.4880  209.009   14.089  207.044   20.281  210.842   19.587   14.381   0.7051   14.513   0.6748 -0.1319599 0.9759943 
1 1 1  -12   17    3 o   24.707   0.5830  599.206   27.280  648.609   47.695  575.187   33.257   25.443   0.9373   23.970   0.6937 1.472773 1.166084 
1 1 1  -12   17    4 o   62.695   0.9327  3886.92  111.027  4131.83  192.281  3764.41  135.988   64.119   1.4994   61.271   1.1097 2.848000 1.865410 
1 1 1  -12   17    5 o   27.562   0.6000  760.583   31.174  761.926   54.047  759.913   38.161   27.573   0.9801   27.552   0.6925 0.2152252E-01 1.200052 
1 1 1  -12   17    6 o   27.214   0.5843  730.012   30.278  779.635   52.189  704.835   37.173   27.894   0.9355   26.534   0.7005 1.360119 1.168685 
1 1 1  -12   17    7 o   86.263   1.2122  7407.62  198.472  7763.15  342.799  7228.35  243.420   87.712   1.9541   84.813   1.4350 2.899574 2.424435 
1 1 1  -12   17    8 o   13.865   0.5767  195.411   15.034  184.013   25.774  201.289   18.509   13.550   0.9511   14.180   0.6526 -0.6301003 1.153436 
1 1 1  -12   17    9 o   40.760   0.6794  1647.47   52.829  1723.94   90.252  1607.61   65.158   41.458   1.0885   40.062   0.8132 1.396660 1.358716 
1 1 1  -12   17   10 o   10.335   0.6541  108.124   12.078  109.471   14.234  104.661   22.824   10.457   0.6806   10.214   1.1173 0.2426300 1.308286 
1 1 1  -12   17   11 o   65.490   0.9833  4325.37  119.780  4351.41  145.124  4269.74  212.148   65.862   1.1017   65.119   1.6289 0.7421951 1.966517 
1 1 1  -12   17   12 o   42.424   0.7069  1783.78   55.729  1749.14   67.036  1861.27  100.271   41.786   0.8021   43.062   1.1643 -1.276405 1.413842 
1 1 1  -12   17   13 o   36.845   0.6746  1374.30   45.575  1394.31   54.702  1328.90   82.404   37.309   0.7331   36.380   1.1325 0.9283638 1.349105 
1 1 1  -12   17   14 o   50.103   0.8092  2547.23   74.903  2588.76   90.478  2456.78  133.534   50.806   0.8904   49.401   1.3515 1.405338 1.618495 
1 1 1  -12   17   15 o   21.353   0.4356  456.848   18.558  459.837   25.429  453.441   27.145   21.429   0.5933   21.277   0.6379 0.1518154 0.8711729 
1 1 1  -12   17   16 o   15.618   0.4297  244.522   13.381  247.617   18.295  240.963   19.621   15.725   0.5817   15.510   0.6325 0.2146893 0.8593528 
1 1 1  -12   17   17 o   27.179   0.4620  740.343   25.085  745.044   34.724  735.212   36.279   27.271   0.6366   27.088   0.6697 0.1831455 0.9239893 
1 1 1  -12   17   18 o   38.830   0.5414  1512.35   42.027  1517.74   58.663  1506.67   60.238   38.903   0.7540   38.758   0.7771 0.1455383 1.082757 
1 1 1  -12   17   19 o   15.038   0.4374  226.678   13.128  227.516   18.018  225.731   19.165   15.069   0.5979   15.007   0.6385 0.6129646E-01 0.8747317 
1 1 1  -12   17   20 o   26.116   0.4576  683.432   23.893  669.116   33.309  698.605   34.292   25.835   0.6446   26.398   0.6495 -0.5626678 0.9151176 
1 1 1  -12   17   21 o   12.725   0.4655  162.451   11.818  163.405   16.191  161.363   17.289   12.766   0.6341   12.684   0.6815 0.8256054E-01 0.9309344 
1 1 1  -12   17   22 o   27.230   0.4683  743.672   25.494  745.396   35.638  741.865   36.485   27.263   0.6536   27.196   0.6708 0.6671524E-01 0.9365507 
1 1 1  -12   17   23 o   17.286   0.4427  299.448   15.290  296.368   21.126  302.836   22.157   17.194   0.6144   17.379   0.6375 -0.1849117 0.8853353 
1 1 1  -12   17   24 o   20.288   0.5631  411.852   21.011  409.164   25.143  418.074   38.257   20.198   0.6224   20.379   0.9386 -0.1807003 1.126251 
1 1 1  -12   17   25 o   23.764   0.5780  572.598   25.337  580.319   30.547  555.573   45.360   24.049   0.6351   23.478   0.9660 0.5705051 1.156059 
1 1 1  -12   17   26 o   31.682   0.6250  1006.93   36.929  1001.80   44.720  1017.94   65.476   31.590   0.7078   31.775   1.0303 -0.1847935 1.250033 
1 1 1  -12   17   27 o   11.763   0.7301  139.171   17.094  134.712   22.922  144.758   25.659   11.556   0.9918   11.970   1.0718 -0.4143658 1.460296 
1 1 1  -12   17   28 o   19.972   0.6524  400.715   26.003  377.136   35.417  428.288   38.300   19.338   0.9157   20.605   0.9294 -1.267164 1.304729 
1 1 1  -12   17   29 o   25.381   0.6819  653.964   34.414  695.821   47.264  606.730   50.207   26.266   0.8997   24.496   1.0248 1.770046 1.363713 
1 1 1  -12   17   30 o   23.587   0.5723  563.307   25.725  550.407   43.302  570.344   31.980   23.351   0.9272   23.823   0.6712 -0.4723549 1.144662 
1 1 1  -12   17   31 o   12.310   0.5370  152.124   13.200  145.580   18.065  159.620   19.334   12.027   0.7510   12.592   0.7677 -0.5647936 1.073978 
1 1 1  -12   17   32 o   14.950   0.5057  224.603   15.088  221.335   20.618  228.371   22.140   14.835   0.6949   15.064   0.7348 -0.2289267 1.011381 
1 1 1  -12   17   33 o   10.186   0.7496  105.026   14.654  106.135   24.480  104.407   18.294   10.207   1.1992   10.165   0.8999 0.4256248E-01 1.499276 
1 1 1  -12   17   34 o   33.722   0.6858  1172.67   42.779  1094.63   75.328  1209.82   51.974   32.794   1.1485   34.651   0.7500 -1.857216 1.371697 
1 1 1  -12   17   35 o   11.848   0.7488  148.069   16.483  127.416   28.071  158.937   20.363   11.153   1.2585   12.544   0.8117 -1.390794 1.497533 
1 1 1  -12   17   36 o   4.0250   1.0388   13.381   11.669   21.816   14.057  -5.3108   20.926   4.5836   1.4025   3.4665   1.5327 1.117069 2.077528 
1 1 1  -12   17   37 o   3.6552   1.0268   4.1147   11.235  -3.4501   14.043   17.564   18.725   2.8595   1.2604   4.4509   1.6215 -1.591445 2.053688 
1 1 1  -12   17   38 o   12.574   0.6433  157.401   15.553  148.772   19.262  173.568   26.365   12.115   0.7949   13.032   1.0115 -0.9168015 1.286536 
1 1 1  -12   17   39 o   5.8377   0.8615   38.971   10.585   63.269   14.480   11.090   15.511   7.8726   0.9197   3.8029   1.4571 4.069663 1.723044 
1 1 1  -12   17   40 o   12.473   0.5635  158.338   14.052  159.133   19.659  157.507   20.094   12.508   0.7858   12.438   0.8077 0.6999683E-01 1.126935 
1 1 1  -12   17   41 o   8.0043   0.7292   66.285   11.644   66.906   15.953   65.577   17.033   8.0547   0.9903   7.9539   1.0707 0.1007543 1.458477 
1 1 1  -12   17   42 o   12.055   0.5727  148.776   13.802  152.630   19.426  144.848   19.613   12.218   0.7950   11.893   0.8246 0.3254538 1.145405 
1 1 1  -12   17   43 o   4.0449   0.9921   15.017   10.508   4.5518   14.874   25.443   14.847   3.2959   1.3694   4.7939   1.4358 -1.497973 1.984151 
1 1 1  -12   17   44 o   2.3712   0.7843 -11.5647   9.3584  -6.9936   12.622 -17.1457   13.947   2.4751   1.1331   2.2673   1.0848 0.2077434 1.568652 
1 1 1  -12   17   45 o   2.7322   0.8665  -4.2028   9.8378  -7.0284   13.634  -1.1341   14.209   2.5727   1.1777   2.8916   1.2714 -0.3188741 1.733052 
1 1 1  -12   17   46 o   5.1441   1.0423   21.420   11.939   5.4371   14.184   60.275   22.115   3.2122   1.3362   7.0761   1.6002 -3.863937 2.084675 
1 1 1  -12   17   47 o   3.3428   1.0464   0.7245   13.767   5.0828   17.374  -6.6298   22.568   3.3890   1.4476   3.2967   1.5114 0.9222293E-01 2.092808 
1 1 1  -12   17   48 o   10.574   0.8737  124.207   17.853  115.107   22.256  140.630   29.901   10.187   1.0924   10.962   1.3638 -0.7752266 1.747422 
1 1 1  -12   18    1 o   60.538   0.8961  3574.33  103.281  4019.92  179.866  3355.15  126.150   63.240   1.4221   57.836   1.0906 5.403812 1.792136 
1 1 1  -12   18    2 o   5.3014   0.9565   27.262   9.4859   35.108   17.617   24.058   11.257   5.8012   1.5054   4.8016   1.1805 0.9996109 1.913061 
1 1 1  -12   18    3 o   25.787   0.5964  660.347   28.940  683.305   50.745  649.281   35.230   26.109   0.9718   25.465   0.6917 0.6431923 1.192856 
1 1 1  -12   18    4 o   20.401   0.5715  417.920   21.827  413.964   38.236  419.833   26.585   20.323   0.9407   20.479   0.6491 -0.1557178 1.142901 
1 1 1  -12   18    5 o   19.881   0.5782  403.193   21.458  375.209   37.180  417.170   26.275   19.347   0.9608   20.414   0.6436 -1.066509 1.156462 
1 1 1  -12   18    6 o   67.552   0.9919  4545.21  127.025  4714.91  219.473  4459.73  155.765   68.439   1.6034   66.664   1.1683 1.774925 1.983895 
1 1 1  -12   18    7 o   12.671   0.5866  160.615   13.949  161.509   24.417  160.182   16.996   12.693   0.9618   12.649   0.6719 0.4449272E-01 1.173211 
1 1 1  -12   18    8 o   57.282   0.8659  3258.60   94.365  3409.51  162.173  3181.35  116.031   58.241   1.3923   56.324   1.0300 1.916859 1.731874 
1 1 1  -12   18    9 o   29.781   0.6259  888.130   34.020  887.063   40.527  890.675   62.602   29.764   0.6808   29.798   1.0505 -0.3362083E-01 1.251775 
1 1 1  -12   18   10 o   32.520   0.6467  1065.21   38.342  1072.27   45.729  1048.49   70.354   32.720   0.6988   32.320   1.0884 0.4001846 1.293403 
1 1 1  -12   18   11 o   41.815   0.7402  1780.55   56.518  1818.97   67.755  1692.65  102.472   42.602   0.7952   41.029   1.2488 1.572956 1.480477 
1 1 1  -12   18   12 f   59.774   0.8917  3552.76   99.621  3479.20  120.428  3712.21  177.303   58.867   1.0229   60.681   1.4610 -1.813568 1.783447 
1 1 1  -12   18   13 o   46.548   0.7677  2188.87   65.992  2208.69   79.543  2145.10  118.204   46.930   0.8475   46.165   1.2802 0.7645187 1.535309 
1 1 1  -12   18   14 o   35.228   0.5161  1244.27   36.322  1255.89   50.372  1231.69   52.424   35.401   0.7114   35.055   0.7478 0.3465538 1.032123 
1 1 1  -12   18   15 o   20.871   0.4368  437.605   18.155  452.298   24.807  420.658   26.641   21.251   0.5837   20.491   0.6501 0.7605228 0.8736508 
1 1 1  -12   18   16 o   20.103   0.4318  404.696   17.326  402.004   23.708  407.782   25.385   20.033   0.5917   20.174   0.6291 -0.1412029 0.8636838 
1 1 1  -12   18   17 o   13.931   0.4427  193.866   12.244  189.646   16.275  199.370   18.585   13.758   0.5915   14.103   0.6589 -0.3451214 0.8854364 
1 1 1  -12   18   18 o   21.321   0.4389  455.571   18.673  454.995   25.540  456.233   27.370   21.308   0.5993   21.334   0.6415 -0.2572250E-01 0.8778666 
1 1 1  -12   18   19 o   15.642   0.4393  244.152   13.710  229.309   18.605  261.787   20.280   15.125   0.6150   16.160   0.6275 -1.034872 0.8786518 
1 1 1  -12   18   20 o   13.585   0.5636  185.157   13.931  184.893   16.559  185.794   25.771   13.581   0.6097   13.590   0.9482 -0.9057045E-02 1.127254 
1 1 1  -12   18   21 o   13.244   0.5847  174.369   13.999  171.981   16.516  180.460   26.378   13.097   0.6305   13.391   0.9849 -0.2938204 1.169476 
1 1 1  -12   18   22 o   32.533   0.6106  1047.89   37.289  1018.84   45.187  1109.88   66.018   31.864   0.7091   33.202   0.9942 -1.337648 1.221148 
1 1 1  -12   18   23 o   22.642   0.5559  507.651   23.505  494.718   28.361  536.023   42.007   22.206   0.6386   23.077   0.9102 -0.8701916 1.111827 
1 1 1  -12   18   24 o   26.640   0.6036  731.131   29.471  759.090   35.599  670.234   52.538   27.503   0.6472   25.777   1.0191 1.726540 1.207237 
1 1 1  -12   18   25 o   14.923   0.5708  216.343   15.797  204.792   18.838  243.716   28.998   14.286   0.6593   15.559   0.9319 -1.272644 1.141520 
1 1 1  -12   18   26 o   4.2816   0.8517   19.901   9.8463   33.721   11.507 -17.8813   19.026   5.6902   1.0498   2.8729   1.3415 2.817289 1.703410 
1 1 1  -12   18   27 o   21.437   0.5771  464.239   22.887  466.869   27.605  458.454   40.935   21.562   0.6401   21.312   0.9604 0.2502403 1.154140 
1 1 1  -12   18   28 o   4.3740   0.9644   19.741   9.7730   9.6945   15.820   25.941   12.428   3.7909   1.4665   4.9571   1.2529 -1.166171 1.928875 
1 1 1  -12   18   29 o   31.543   0.6171  1010.65   36.838  980.116   62.770  1026.70   45.497   31.133   1.0081   31.953   0.7119 -0.8199940 1.234144 
1 1 1  -12   18   30 o   10.918   0.6526  123.499   13.643  108.312   21.995  132.996   17.393   10.341   1.0635   11.495   0.7566 -1.153998 1.305122 
1 1 1  -12   18   31 o   29.447   0.5029  872.381   29.601  831.989   41.681  913.483   42.045   28.756   0.7247   30.138   0.6975 -1.382244 1.005889 
1 1 1  -12   18   32 o   22.923   0.4818  528.195   22.078  506.407   30.788  551.257   31.676   22.435   0.6862   23.410   0.6766 -0.9743862 0.9636024 
1 1 1  -12   18   33 o   26.868   0.6602  763.228   32.267  646.672   56.872  818.557   39.184   25.215   1.1277   28.520   0.6870 -3.304935 1.320497 
1 1 1  -12   18   34 o   14.284   0.7016  219.579   18.337  172.585   31.181  244.423   22.672   12.996   1.1997   15.571   0.7280 -2.575691 1.403284 
1 1 1  -12   18   35 o   24.683   0.7178  623.201   35.207  568.296   51.166  672.576   48.521   23.616   1.0833   25.750   0.9421 -2.133900 1.435650 
1 1 1  -12   18   36 o   26.119   0.5937  674.049   29.668  636.272   36.489  747.740   50.963   25.106   0.7267   27.132   0.9392 -2.025667 1.187486 
1 1 1  -12   18   37 o   9.6781   0.8078   98.589   14.352  102.760   17.405   89.727   25.370   10.060   0.8651   9.2962   1.3645 0.7637787 1.615641 
1 1 1  -12   18   38 o   20.895   0.4922  441.878   20.550  419.251   28.989  464.731   29.134   20.352   0.7122   21.439   0.6795 -1.087072 0.9843449 
1 1 1  -12   18   39 o   2.8533   0.8896  -3.5412   9.9676  -7.0729   13.957   0.1346   14.239   2.6685   1.2100   3.0381   1.3045 -0.3695638 1.779234 
1 1 1  -12   18   40 o   10.347   0.6155  109.504   12.711  100.371   17.719  119.186   18.244   9.8955   0.8953   10.798   0.8448 -0.9021130 1.231001 
1 1 1  -12   18   41 o   9.9959   0.6204  102.822   12.366  109.594   17.283   95.718   17.701   10.346   0.8352   9.6457   0.9176 0.7003059 1.240778 
1 1 1  -12   18   42 o   9.1440   0.6965   87.721   12.409   64.952   17.354  111.540   17.750   7.8740   1.1020   10.414   0.8522 -2.540015 1.393079 
1 1 1  -12   18   43 o   16.590   0.5094  282.172   16.883  270.735   24.086  293.221   23.673   16.247   0.7412   16.932   0.6991 -0.6846123 1.018857 
1 1 1  -12   18   44 o   6.5442   0.8627   46.764   11.014   39.606   14.987   55.171   16.242   5.9182   1.3016   7.1702   1.1326 -1.251999 1.725329 
1 1 1  -12   18   45 o   5.7053   0.9692   37.428   11.017   29.755   15.181   45.968   16.015   5.0508   1.4352   6.3597   1.3029 -1.308899 1.938398 
1 1 1  -12   18   46 o   4.0567   1.0073   16.702   11.500  -0.4131   17.780   29.013   15.079   3.1821   1.4095   4.9314   1.4394 -1.749314 2.014627 
1 1 1  -12   18   47 o   4.2196   1.1738   19.190   14.524   22.468   18.201   13.442   24.099   4.3699   1.5976   4.0693   1.7202 0.3006692 2.347666 
1 1 1  -12   19    1 o   27.721   0.5874  733.245   30.953  887.985   54.763  660.606   37.521   29.761   0.9201   25.681   0.7305 4.079422 1.174788 
1 1 1  -12   19    2 o   34.730   0.6504  1180.41   42.653  1295.84   75.239  1125.75   51.777   35.939   1.0468   33.522   0.7723 2.416492 1.300827 
1 1 1  -12   19    3 o   11.992   0.5635  134.222   12.886  178.017   22.837  113.766   15.608   13.327   0.8568   10.657   0.7322 2.670021 1.127046 
1 1 1  -12   19    4 o   7.9500   0.6769   60.325   10.296   73.869   17.968   53.704   12.562   8.5800   1.0471   7.3199   0.8581 1.260101 1.353763 
1 1 1  -12   19    5 o   14.019   0.5900  204.101   15.269  177.589   26.474  217.317   18.692   13.305   0.9949   14.732   0.6344 -1.427120 1.179929 
1 1 1  -12   19    6 o   39.435   0.6826  1540.38   51.157  1622.70   88.254  1498.73   62.780   40.200   1.0977   38.670   0.8117 1.530365 1.365222 
1 1 1  -12   19    7 o   60.913   0.9118  3702.70  105.390  3827.20  181.563  3639.43  129.426   61.624   1.4731   60.203   1.0749 1.421497 1.823629 
1 1 1  -12   19    8 o   40.851   0.8436  1687.10   68.498  1791.12   93.777  1568.11  100.292   42.224   1.1105   39.479   1.2702 2.744144 1.687165 
1 1 1  -12   19    9 o   27.465   0.7045  763.357   38.300  810.237   51.631  705.995   57.111   28.419   0.9084   26.511   1.0771 1.908283 1.409028 
1 1 1  -12   19   10 o   20.284   0.5908  422.205   21.495  435.164   25.523  390.592   39.863   20.845   0.6122   19.723   1.0106 1.121735 1.181541 
1 1 1  -12   19   11 o   14.886   0.5952  230.729   15.806  242.216   18.808  203.104   29.166   15.552   0.6047   14.221   1.0255 1.330915 1.190482 
1 1 1  -12   19   12 o   19.478   0.5846  380.509   20.299  380.479   23.816  380.590   38.812   19.490   0.6110   19.467   0.9969 0.2334595E-01 1.169210 
1 1 1  -12   19   13 o   16.787   0.4333  280.548   14.495  262.393   19.508  302.923   21.657   16.185   0.6027   17.389   0.6227 -1.204123 0.8666078 
1 1 1  -12   19   14 o   50.721   0.6442  2582.90   65.332  2561.07   91.227  2605.89   93.605   50.503   0.9032   50.940   0.9188 -0.4363022 1.288370 
1 1 1  -12   19   15 o   23.377   0.4404  547.639   20.543  547.762   28.122  547.498   30.083   23.381   0.6014   23.372   0.6436 0.8975983E-02 0.8808061 
1 1 1  -12   19   16 o   31.854   0.6086  1035.04   35.947  1063.39   43.683  975.562   63.267   32.567   0.6707   31.140   1.0158 1.426649 1.217257 
1 1 1  -12   19   17 o   12.878   0.5493  162.291   12.869  156.722   15.178  176.526   24.268   12.505   0.6069   13.252   0.9157 -0.7472439 1.098529 
1 1 1  -12   19   18 o   9.1300   0.6346   77.562   10.487   70.128   12.191   98.726   20.569   8.3595   0.7292   9.9006   1.0388 -1.541170 1.269152 
1 1 1  -12   19   19 o   21.511   0.5444  462.173   21.639  458.364   25.979  470.804   39.105   21.383   0.6075   21.639   0.9036 -0.2560577 1.088785 
1 1 1  -12   19   20 o   13.292   0.5672  174.543   13.814  170.376   16.416  184.652   25.570   13.036   0.6297   13.549   0.9436 -0.5129271 1.134433 
1 1 1  -12   19   21 o   13.407   0.5923  183.292   14.143  186.572   16.666  174.854   26.736   13.640   0.6109   13.173   1.0148 0.4672308 1.184509 
1 1 1  -12   19   22 o   36.396   0.5293  1330.40   38.514  1275.95   53.968  1386.91   54.981   35.636   0.7572   37.157   0.7398 -1.521191 1.058662 
1 1 1  -12   19   23 o   25.743   0.4655  664.805   23.961  655.314   33.446  674.812   34.344   25.555   0.6544   25.931   0.6622 -0.3763065 0.9310109 
1 1 1  -12   19   24 o   9.7946   0.5241   96.278   10.228   95.477   13.855   97.238   15.162   9.7516   0.7104   9.8377   0.7706 -0.8604145E-01 1.048109 
1 1 1  -12   19   25 o   27.244   0.5955  749.559   30.155  753.395   36.506  741.318   53.502   27.389   0.6664   27.099   0.9872 0.2900429 1.191064 
1 1 1  -12   19   26 o   28.275   0.5921  788.341   31.374  758.664   37.880  853.170   55.986   27.477   0.6893   29.072   0.9629 -1.594593 1.184185 
1 1 1  -12   19   27 o   12.568   0.6145  145.684   14.176  127.724   16.588  194.325   27.299   11.269   0.7360   13.868   0.9842 -2.599345 1.229015 
1 1 1  -12   19   28 o   11.829   0.6076  140.163   13.715  144.120   23.318  138.071   16.958   11.942   0.9763   11.717   0.7237 0.2257624 1.215245 
1 1 1  -12   19   29 o   32.956   0.6339  1109.57   39.431  1053.97   67.161  1138.81   48.711   32.266   1.0407   33.646   0.7239 -1.379528 1.267710 
1 1 1  -12   19   30 o   33.378   0.7217  1127.79   48.174  1122.63   68.283  1132.90   67.976   33.300   1.0253   33.456   1.0159 -0.1557541 1.443343 
1 1 1  -12   19   31 o   13.129   0.6143  176.147   15.608  165.227   25.063  183.065   19.949   12.775   0.9810   13.483   0.7398 -0.7077227 1.228647 
1 1 1  -12   19   32 o   15.372   0.6258  238.267   18.015  240.230   31.653  237.327   21.909   15.391   1.0283   15.353   0.7135 0.3750324E-01 1.251619 
1 1 1  -12   19   33 o   20.106   0.6178  409.594   23.315  406.904   40.622  410.915   28.472   20.017   1.0147   20.195   0.7049 -0.1786442 1.235531 
1 1 1  -12   19   34 o   15.448   0.6491  243.221   18.769  237.850   32.733  245.852   22.909   15.283   1.0709   15.612   0.7337 -0.3299179 1.298143 
1 1 1  -12   19   35 o   10.892   0.7608  123.109   15.068  126.206   18.049  115.984   27.374   11.170   0.8079   10.615   1.2894 0.5551291 1.521617 
1 1 1  -12   19   36 o   23.442   0.5981  559.528   26.436  564.028   32.467  550.675   45.538   23.638   0.6868   23.245   0.9795 0.3933372 1.196281 
1 1 1  -12   19   37 o   21.025   0.5944  443.801   23.768  431.595   29.206  467.739   40.900   20.653   0.7071   21.397   0.9557 -0.7441387 1.188855 
1 1 1  -12   19   38 o   7.4912   0.8011   57.717   11.972   52.994   16.319   63.221   17.619   7.1595   1.1397   7.8229   1.1261 -0.6634083 1.602176 
1 1 1  -12   19   39 o   17.313   0.5069  304.612   17.528  285.745   24.726  323.671   24.852   16.766   0.7374   17.860   0.6958 -1.093985 1.013838 
1 1 1  -12   19   40 o   4.1606   1.0056   16.973   10.343   23.273   14.547   10.532   14.709   4.6437   1.4277   3.6775   1.4165 0.9661601 2.011140 
1 1 1  -12   19   41 f   14.879   0.5280  226.145   15.705  218.895   22.277  233.307   22.143   14.636   0.7611   15.122   0.7321 -0.4861927 1.056051 
1 1 1  -12   19   42 o   18.181   0.5057  338.300   18.357  314.913   25.895  361.923   26.026   17.536   0.7383   18.827   0.6912 -1.290733 1.011387 
1 1 1  -12   19   43 o   5.7492   0.9278   37.144   10.940   23.495   15.306   51.398   15.642   4.5699   1.4727   6.9284   1.1288 -2.358485 1.855547 
1 1 1  -12   19   44 o   4.6941   1.0000   25.324   10.179   26.844   14.134   23.685   14.673   4.8297   1.3889   4.5586   1.4391 0.2711387 2.000014 
1 1 1  -12   19   45 o   17.501   0.5188  318.176   18.119  344.709   25.838  292.504   25.415   18.241   0.7082   16.761   0.7582 1.480404 1.037502 
1 1 1  -12   19   46 o   14.280   0.5853  215.039   16.624  217.898   24.880  212.733   22.345   14.327   0.8683   14.232   0.7850 0.9537601E-01 1.170526 
1 1 1  -12   20    1 o   26.458   0.5981  686.655   29.746  746.685   52.840  658.805   35.991   27.275   0.9687   25.642   0.7018 1.632612 1.196169 
1 1 1  -12   20    2 f   6.4843   0.7905   38.228   9.4727   58.388   17.424   29.769   11.286   7.6215   1.1431   5.3471   1.0923 2.274385 1.581036 
1 1 1  -12   20    3 f   14.448   0.5447  193.738   14.971  261.832   26.714  162.559   18.076   16.159   0.8266   12.737   0.7096 3.422194 1.089379 
1 1 1  -12   20    4 o   19.312   0.5690  375.668   20.553  368.913   35.994  378.935   25.036   19.173   0.9386   19.450   0.6436 -0.2767982 1.138094 
1 1 1  -12   20    5 o   23.317   0.5779  547.477   25.312  538.265   43.975  552.041   30.954   23.158   0.9494   23.475   0.6593 -0.3165436 1.155898 
1 1 1  -12   20    6 o   28.486   0.5920  807.067   32.031  835.098   55.100  792.759   39.365   28.844   0.9551   28.128   0.6998 0.7164097 1.184039 
1 1 1  -12   20    7 o   14.564   0.5524  211.494   15.254  216.313   26.267  209.042   18.737   14.683   0.8945   14.446   0.6486 0.2374105 1.104864 
1 1 1  -12   20    8 o   9.6103   0.7472   91.531   14.222   84.216   18.606  101.812   22.058   9.1565   1.0160   10.064   1.0959 -0.9075956 1.494379 
1 1 1  -12   20    9 o   14.667   0.6739  212.477   19.343  200.056   24.610  232.553   31.287   14.120   0.8715   15.214   1.0283 -1.093530 1.347860 
1 1 1  -12   20   10 o   42.797   0.8332  1837.07   71.139  1755.78   96.544  1933.64  105.226   41.770   1.1557   43.824   1.2005 -2.053757 1.666390 
1 1 1  -12   20   11 o   18.821   0.8140  355.396   30.639  355.396   30.639   0.0000   0.0000   18.821   0.8140  ?   ?       ?      ? 
1 1 1  -12   20   12 o   45.168   1.1685  2055.10  105.557  2055.10  105.557   0.0000   0.0000   45.168   1.1685  ?   ?       ?      ? 
1 1 1  -12   20   13 o   38.242   0.7492  1472.22   57.274  1487.10   80.059  1456.62   81.971   38.444   1.0412   38.040   1.0774 0.4042168 1.498329 
1 1 1  -12   20   14 o   5.2766   0.9264   27.690   9.2727   24.513   11.262   34.377   16.339   4.8356   1.1758   5.7177   1.4320 -0.8820581 1.852866 
1 1 1  -12   20   15 o   9.3671   0.6074   85.190   10.359   81.277   12.197   95.318   19.625   9.0024   0.6774   9.7319   1.0083 -0.7295675 1.214741 
1 1 1  -12   20   16 o   18.939   0.5336  360.533   18.754  361.333   22.652  358.789   33.437   18.986   0.5965   18.892   0.8849 0.9382629E-01 1.067228 
1 1 1  -12   20   17 o   14.383   0.5405  200.940   14.484  190.059   17.333  226.114   26.365   13.768   0.6295   14.998   0.8789 -1.230477 1.081082 
1 1 1  -12   20   18 o   34.798   0.5166  1214.56   35.940  1193.06   50.033  1237.49   51.660   34.481   0.7255   35.115   0.7356 -0.6346130 1.033173 
1 1 1  -12   20   19 o   15.500   0.4438  240.675   13.706  238.065   18.548  243.814   20.343   15.409   0.6019   15.591   0.6524 -0.1814051 0.8876175 
1 1 1  -12   20   20 o   31.680   0.4969  1007.12   31.470  991.271   43.791  1024.05   45.257   31.423   0.6968   31.936   0.7086 -0.5132236 0.9937596 
1 1 1  -12   20   21 o   9.5712   0.5172   91.561   9.8669   86.741   13.304   97.454   14.710   9.2935   0.7157   9.8488   0.7468 -0.5552855 1.034396 
1 1 1  -12   20   22 o   13.707   0.4596  188.299   12.588  183.826   17.367  193.250   18.270   13.537   0.6415   13.878   0.6582 -0.3414755 0.9191157 
1 1 1  -12   20   23 o   6.3342   0.7083   41.730   8.6081   47.583   11.795   35.060   12.591   6.8759   0.8577   5.7925   1.1274 1.083456 1.416587 
1 1 1  -12   20   24 o   9.0503   0.5546   82.866   9.9811   88.774   13.751   76.287   14.510   9.3967   0.7317   8.7038   0.8336 0.6928568 1.109144 
1 1 1  -12   20   25 f   14.444   0.5899  201.714   15.657  189.854   18.515  231.486   29.335   13.747   0.6734   15.141   0.9687 -1.394827 1.179771 
1 1 1  -12   20   26 o   19.887   0.5777  394.861   21.093  389.621   25.172  407.214   38.652   19.695   0.6390   20.079   0.9625 -0.3836002 1.155327 
1 1 1  -12   20   27 o   22.713   0.5897  525.856   24.687  535.742   29.793  504.194   44.102   23.093   0.6451   22.334   0.9873 0.7590866 1.179386 
1 1 1  -12   20   28 o   21.442   0.5845  456.347   23.224  445.096   27.842  482.078   42.106   21.045   0.6615   21.840   0.9639 -0.7957115 1.169094 
1 1 1  -12   20   29 f   35.644   0.6535  1291.88   44.062  1256.53   75.193  1310.37   54.376   35.210   1.0678   36.077   0.7536 -0.8676529 1.306937 
1 1 1  -12   20   30 f   19.816   0.5655  401.803   21.283  376.488   35.655  415.815   26.527   19.296   0.9239   20.335   0.6522 -1.038986 1.130925 
1 1 1  -12   20   31 o   32.498   0.6311  1072.86   38.898  1050.06   66.130  1084.92   48.098   32.177   1.0276   32.820   0.7328 -0.6431274 1.262118 
1 1 1  -12   20   32 o   23.881   0.6201  585.187   27.349  554.908   48.513  599.292   33.112   23.366   1.0381   24.395   0.6787 -1.029055 1.240251 
1 1 1  -12   20   33 o   7.2554   0.9800   56.615   13.121   50.954   22.344   59.594   16.210   6.8596   1.6490   7.6512   1.0593 -0.7916179 1.959965 
1 1 1  -12   20   34 o   9.8017   0.7807   94.924   14.778  110.434   25.012   86.606   18.318   10.377   1.2052   9.2265   0.9927 1.150339 1.561360 
1 1 1  -12   20   35 o   5.2797   1.1133   25.610   12.066   17.971   14.435   43.329   21.984   4.2636   1.4329   6.2958   1.7042 -2.032254 2.226573 
1 1 1  -12   20   36 o   9.6636   0.7681   88.990   14.170   73.950   17.184  120.948   25.049   8.4981   1.0111   10.829   1.1566 -2.330893 1.536201 
1 1 1  -12   20   37 o   14.417   0.6533  211.062   17.485  208.773   21.081  216.109   31.303   14.350   0.7345   14.484   1.0806 -0.1347351 1.306616 
1 1 1  -12   20   38 o   19.194   0.5054  373.922   19.386  352.995   27.154  395.675   27.685   18.641   0.7284   19.747   0.7010 -1.106131 1.010881 
1 1 1  -12   20   39 o   3.8087   1.0192   12.109   10.604   12.520   14.159   11.583   16.001   3.7824   1.4045   3.8349   1.4773 -0.5255699E-01 2.038392 
1 1 1  -12   20   40 f   5.4341   0.9999   32.448   10.935   28.736   14.617   37.166   16.480   5.0942   1.3941   5.7739   1.4337 -0.6797447 1.999746 
1 1 1  -12   20   41 o   15.587   0.5179  248.858   16.118  235.402   22.952  261.949   22.640   15.159   0.7571   16.015   0.7068 -0.8564167 1.035726 
1 1 1  -12   20   42 o   4.3281   1.0135   20.488   10.238   18.728   14.430   22.272   14.528   4.1843   1.4325   4.4720   1.4341 -0.2877021 2.027026 
1 1 1  -12   20   43 o   6.8124   0.8349   51.037   10.862   36.295   14.940   67.569   15.821   5.6323   1.3448   7.9925   0.9897 -2.360160 1.669789 
1 1 1  -12   20   44 o   4.2796   1.0059   20.210   10.369   13.300   14.538   27.365   14.793   3.7291   1.4150   4.8301   1.4302 -1.100995 2.011884 
1 1 1  -12   20   45 o   12.924   0.6099  176.990   15.596  174.857   23.724  178.613   20.697   12.800   0.9267   13.047   0.7931 -0.2470207 1.219760 
1 1 1  -12   20   46 o   4.1056   1.1598   16.360   12.834   22.116   26.080   14.520   14.743   4.4752   1.8316   3.7359   1.4232 0.7392812 2.319532 
1 1 1  -12   21    1 f   40.730   0.6980  1625.41   53.740  1791.44   94.650  1546.43   65.283   42.200   1.1215   39.260   0.8314 2.939304 1.396028 
1 1 1  -12   21    2 o   39.250   0.6859  1512.08   50.835  1653.69   89.599  1444.85   61.732   40.549   1.1048   37.952   0.8133 2.596722 1.371896 
1 1 1  -12   21    3 f   25.387   0.5736  632.245   27.556  690.146   48.340  604.373   33.538   26.218   0.9219   24.557   0.6829 1.660940 1.147253 
1 1 1  -12   21    4 o   23.615   0.5829  565.395   25.746  542.608   44.812  576.623   31.456   23.242   0.9640   23.988   0.6557 -0.7461205 1.165861 
1 1 1  -12   21    5 o   10.313   0.6304  111.532   12.081   92.837   20.396  121.635   14.994   9.6087   1.0613   11.016   0.6805 -1.407642 1.260766 
1 1 1  -12   21    6 o   28.254   0.5805  789.349   31.300  839.516   53.626  763.428   38.547   28.912   0.9274   27.596   0.6984 1.315514 1.160979 
1 1 1  -12   21    7 o   26.606   0.9480  711.181   50.447  711.181   50.447   0.0000   0.0000   26.606   0.9480  ?   ?       ?      ? 
1 1 1  -12   21    8 o   23.592   0.6474  557.830   30.549  557.830   30.549   0.0000   0.0000   23.592   0.6474  ?   ?       ?      ? 
1 1 1  -12   21    9 o   37.708   0.7602  1426.51   57.333  1426.51   57.333   0.0000   0.0000   37.708   0.7602  ?   ?       ?      ? 
1 1 1  -12   21   10 o   17.470   0.6140  305.875   21.452  305.875   21.452   0.0000   0.0000   17.470   0.6140  ?   ?       ?      ? 
1 1 1  -12   21   11 o   5.0088   1.0836   26.231   10.540   26.231   10.540   0.0000   0.0000   5.0088   1.0836  ?   ?       ?      ? 
1 1 1  -12   21   12 o   49.819   0.8928  2507.45   88.930  2554.40  125.062  2459.43  126.482   50.298   1.2432   49.340   1.2818 0.9587746 1.785621 
1 1 1  -12   21   13 o   16.874   0.5867  287.320   19.669  299.558   26.693  272.781   29.093   17.274   0.7726   16.474   0.8830 0.7999763 1.173314 
1 1 1  -12   21   14 o   31.310   0.6025  1009.20   35.938  900.431   58.977  1073.44   45.325   29.909   0.9859   32.711   0.6928 -2.801212 1.205018 
1 1 1  -12   21   15 o   22.507   0.6230  504.362   27.807  474.601   36.609  544.946   42.751   21.735   0.8422   23.279   0.9182 -1.544882 1.245949 
1 1 1  -12   21   16 o   24.233   0.6331  588.409   30.528  571.888   40.897  609.199   45.878   23.856   0.8572   24.611   0.9321 -0.7549572 1.266296 
1 1 1  -12   21   17 o   12.241   0.5401  151.571   12.967  144.515   20.177  156.536   16.924   11.991   0.8414   12.491   0.6775 -0.4999266 1.080227 
1 1 1  -12   21   18 o   6.2788   0.7560   40.130   9.2178   47.890   13.614   33.561   12.526   6.8934   0.9875   5.6642   1.1451 1.229265 1.512034 
1 1 1  -12   21   19 o   13.043   0.5597  174.663   14.060  156.195   22.515  186.469   18.002   12.455   0.9039   13.630   0.6604 -1.175344 1.119397 
1 1 1  -12   21   20 o   8.9220   0.6186   78.120   10.899   93.870   17.119   67.384   14.134   9.6590   0.8862   8.1849   0.8634 1.474069 1.237259 
1 1 1  -12   21   21 o   5.6159   0.7712   32.862   8.4176   22.712   11.755   43.543   12.059   4.6556   1.2402   6.5762   0.9169 -1.920679 1.542333 
1 1 1  -12   21   22 o   15.887   0.4646  253.451   14.759  252.970   21.033  253.918   20.715   15.871   0.6626   15.902   0.6513 -0.3084278E-01 0.9291241 
1 1 1  -12   21   23 f   21.948   0.4653  483.868   20.419  481.008   29.148  486.625   28.613   21.883   0.6660   22.012   0.6499 -0.1297398 0.9305779 
1 1 1  -12   21   24 o   11.162   0.5419  126.880   11.947  108.346   17.352  143.589   16.475   10.371   0.8366   11.953   0.6892 -1.582288 1.083892 
1 1 1  -12   21   25 o   21.873   0.4597  480.408   20.105  464.629   28.101  496.956   28.778   21.505   0.6534   22.242   0.6469 -0.7365303 0.9194584 
1 1 1  -12   21   26 o   21.792   0.5887  482.705   23.470  488.994   28.122  468.268   42.608   22.063   0.6373   21.522   0.9899 0.5414352 1.177304 
1 1 1  -12   21   27 o   12.679   0.6592  168.113   14.960  176.109   17.836  149.139   27.474   13.236   0.6738   12.123   1.1332 1.113317 1.318342 
1 1 1  -12   21   28 o   19.197   0.5745  359.348   20.657  338.630   24.831  405.913   37.226   18.351   0.6765   20.043   0.9286 -1.691807 1.148952 
1 1 1  -12   21   29 o   14.110   0.4926  201.070   13.807  173.482   19.439  229.156   19.613   13.124   0.7406   15.096   0.6496 -1.972061 0.9851243 
1 1 1  -12   21   30 o   17.613   0.5654  317.029   18.983  298.846   31.609  327.286   23.741   17.188   0.9195   18.038   0.6581 -0.8495216 1.130723 
1 1 1  -12   21   31 o   13.604   0.7275  186.558   19.793   0.0000   0.0000  186.558   19.793  ?   ?    13.604   0.7275      ?      ? 
1 1 1  -12   21   32 o   24.722   0.6872  615.809   33.975   0.0000   0.0000  615.809   33.975  ?   ?    24.722   0.6872      ?      ? 
1 1 1  -12   21   33 o   18.728   0.6262  361.051   21.598  341.252   38.450  370.177   26.105   18.295   1.0508   19.162   0.6812 -0.8663635 1.252303 
1 1 1  -12   21   34 f   21.509   0.5733  461.714   23.702  444.429   29.434  493.600   39.977   20.980   0.7015   22.038   0.9070 -1.058823 1.146610 
1 1 1  -12   21   35 o   12.847   0.6518  159.896   15.792  144.688   18.997  193.899   28.407   11.940   0.7955   13.754   1.0327 -1.813538 1.303554 
1 1 1  -12   21   36 o   4.6717   1.0937   23.253   12.029   28.505   14.253   10.250   22.428   5.1267   1.3656   4.2166   1.7088 0.9100285 2.187410 
1 1 1  -12   21   37 o   20.468   0.5039  425.071   20.622  418.363   28.765  432.164   29.580   20.304   0.7084   20.632   0.7169 -0.3285160 1.007800 
1 1 1  -12   21   38 o   18.712   0.5085  356.068   19.022  358.493   26.609  353.532   27.204   18.781   0.7084   18.642   0.7296 0.1395035 1.016958 
1 1 1  -12   21   39 o   18.702   0.5104  356.212   19.086  344.331   26.668  368.688   27.327   18.381   0.7254   19.024   0.7182 -0.6425133 1.020833 
1 1 1  -12   21   40 o   6.0120   0.9275   38.628   11.283   23.160   15.125   58.038   16.943   4.6049   1.4619   7.4191   1.1419 -2.814232 1.854997 
1 1 1  -12   21   41 o   3.6318   0.9682   8.5033   10.075  -0.6600   13.165   21.455   15.652   2.8285   1.2342   4.4351   1.4921 -1.606605 1.936362 
1 1 1  -12   21   42 o   14.175   0.5430  207.840   15.388  200.796   21.718  214.943   21.807   13.926   0.7797   14.424   0.7560 -0.4970379 1.086018 
1 1 1  -12   21   43 o   12.040   0.5765  151.413   13.862  160.266   19.596  142.545   19.612   12.408   0.7896   11.672   0.8401 0.7363539 1.152944 
1 1 1  -12   21   44 o   5.8134   0.9900   43.355   12.390   20.637   19.901   57.732   15.832   4.3508   1.6544   7.2759   1.0880 -2.925098 1.980084 
1 1 1  -12   21   45 o   15.428   0.7285  262.319   19.907  255.226   37.573  265.087   23.473   14.956   1.2561   15.899   0.7382 -0.9427938 1.456940 
1 1 1  -12   22    1 o   22.135   0.6523  492.099   28.707  495.307   43.068  489.533   38.509   22.194   0.9702   22.076   0.8722 0.1181355 1.304638 
1 1 1  -12   22    2 o   8.8390   0.7374   77.491   12.906   94.861   19.481   63.905   17.228   9.7112   1.0030   7.9669   1.0812 1.744301 1.474832 
1 1 1  -12   22    3 o   45.498   0.8633  2086.50   78.479  2123.04  113.976  2053.56  108.220   45.869   1.2424   45.127   1.1991 0.7429199 1.726652 
1 1 1  -12   22    4 o   13.693   0.6248  187.343   17.056  209.609   25.111  168.270   23.240   14.446   0.8691   12.941   0.8979 1.504549 1.249668 
1 1 1  -12   22    5 o   15.735   0.6119  247.959   18.973  310.011   27.830  194.076   25.933   17.574   0.7918   13.895   0.9332 3.679223 1.223808 
1 1 1  -12   22    6 o   6.6599   0.8458   45.191   11.006   50.648   16.239   40.555   14.969   7.0886   1.1454   6.2312   1.2447 0.8574796 1.691542 
1 1 1  -12   22    7 o   24.106   0.6595  582.680   31.794  582.680   31.794   0.0000   0.0000   24.106   0.6595  ?   ?       ?      ? 
1 1 1  -12   22    8 o   23.957   0.6491  575.472   31.100  575.472   31.100   0.0000   0.0000   23.957   0.6491  ?   ?       ?      ? 
1 1 1  -12   22    9 o   25.043   0.5980  617.141   27.084  600.521   31.869  660.367   51.394   24.472   0.6511   25.614   1.0033 -1.141880 1.196041 
1 1 1  -12   22   10 o   12.041   0.6028  146.403   13.040  147.338   15.400  144.035   24.509   12.122   0.6352   11.959   1.0247 0.1624670 1.205599 
1 1 1  -12   22   11 o   29.743   0.6047  857.687   32.803  815.881   38.646  965.451   62.046   28.520   0.6775   30.967   1.0018 -2.447701 1.209394 
1 1 1  -12   22   12 o   25.120   0.4599  632.314   23.065  625.348   31.617  640.240   33.724   24.974   0.6330   25.266   0.6674 -0.2918892 0.9198266 
1 1 1  -12   22   13 o   12.505   0.4587  156.767   11.382  156.521   15.167  157.085   17.220   12.496   0.6069   12.514   0.6880 -0.1817226E-01 0.9174621 
1 1 1  -12   22   14 f   35.811   0.5244  1287.25   37.512  1285.37   51.795  1289.31   54.401   35.787   0.7237   35.835   0.7590 -0.4836273E-01 1.048725 
1 1 1  -12   22   15 o   22.473   0.4486  507.934   20.071  522.838   27.362  490.573   29.532   22.835   0.5991   22.112   0.6678 0.7230434 0.8971530 
1 1 1  -12   22   16 o   24.067   0.4524  579.303   21.741  544.278   29.779  619.283   31.815   23.291   0.6393   24.844   0.6403 -1.552910 0.9047982 
1 1 1  -12   22   17 o   6.3617   0.7474   40.110   8.8672   37.100   10.864   46.116   15.347   6.0706   0.8948   6.6528   1.1975 -0.5821605 1.494882 
1 1 1  -12   22   18 o   19.430   0.5388  383.046   20.136  364.948   32.980  393.801   25.425   19.048   0.8657   19.813   0.6416 -0.7646446 1.077563 
1 1 1  -12   22   19 o   43.453   0.7228  1903.30   59.619  1906.56  101.822  1901.60   73.544   43.424   1.1724   43.482   0.8457 -0.5791092E-01 1.445578 
1 1 1  -12   22   20 o   27.042   0.5936  750.700   30.250  691.127   51.257  782.535   37.470   26.170   0.9793   27.914   0.6712 -1.744001 1.187238 
1 1 1  -12   22   21 o   27.963   0.5885  785.091   31.311  795.021   53.368  779.879   38.665   28.068   0.9507   27.859   0.6940 0.2095947 1.177017 
1 1 1  -12   22   22 o   24.907   0.5709  623.110   27.028  629.228   46.137  619.914   33.350   24.974   0.9237   24.840   0.6713 0.1338863 1.141877 
1 1 1  -12   22   23 o   4.0355   0.9607   14.668   9.0369   20.341   14.611   11.153   11.501   4.5008   1.4377   3.5702   1.2746 0.9305890 1.921337 
1 1 1  -12   22   24 o   15.169   0.5738  232.563   16.483  229.267   28.174  234.278   20.324   15.069   0.9348   15.269   0.6655 -0.1999168 1.147551 
1 1 1  -12   22   25 o   27.143   0.5938  738.186   30.351  755.858   52.961  729.545   37.035   27.347   0.9683   26.938   0.6874 0.4096031 1.187504 
1 1 1  -12   22   26 o   14.920   0.5921  225.966   16.618  219.883   28.696  229.036   20.383   14.747   0.9729   15.094   0.6752 -0.3466520 1.184291 
1 1 1  -12   22   27 o   16.846   0.6176  293.283   19.362  306.385   23.729  267.182   33.492   17.453   0.6798   16.238   1.0313 1.215454 1.235179 
1 1 1  -12   22   28 o   25.915   0.6347  698.081   30.509  734.848   37.375  624.661   52.816   27.022   0.6916   24.807   1.0645 2.215094 1.269437 
1 1 1  -12   22   29 o   8.8638   0.8837   84.400   13.979   90.147   17.119   72.899   24.218   9.4404   0.9067   8.2871   1.5171 1.153306 1.767374 
1 1 1  -12   22   30 o   11.889   0.7103  136.870   15.336  159.733   29.407  128.330   17.974   12.505   1.1758   11.273   0.7972 1.232299 1.420588 
1 1 1  -12   22   31 o   7.2924   1.0183   54.082   14.852   0.0000   0.0000   54.082   14.852  ?   ?    7.2924   1.0183      ?      ? 
1 1 1  -12   22   32 o   10.998   0.8100  122.378   17.816   0.0000   0.0000  122.378   17.816  ?   ?    10.998   0.8100      ?      ? 
1 1 1  -12   22   33 o   13.023   0.7564  171.564   19.703   0.0000   0.0000  171.564   19.703  ?   ?    13.023   0.7564      ?      ? 
1 1 1  -12   22   34 o   5.7548   1.0273   37.581   11.747   42.884   14.657   28.056   19.644   6.3468   1.1986   5.1628   1.6689 1.183967 2.054698 
1 1 1  -12   22   35 o   2.8638   0.8761  -4.9401   10.314   7.2351   12.586 -29.8353   17.997   3.3125   1.3005   2.4152   1.1742 0.8972812 1.752180 
1 1 1  -12   22   36 o   23.721   0.5923  570.748   26.848  562.107   33.271  586.878   45.457   23.535   0.7068   23.907   0.9507 -0.3722286 1.184675 
1 1 1  -12   22   37 o   9.6870   0.6495   95.754   12.528   84.230   17.016  109.391   18.511   9.0488   0.9403   10.325   0.8964 -1.276468 1.299076 
1 1 1  -12   22   38 o   10.456   0.6296  112.128   13.028   91.623   17.877  135.354   19.025   9.4200   0.9489   11.493   0.8277 -2.072800 1.259162 
1 1 1  -12   22   39 o   6.9519   0.8393   52.037   11.294   53.819   15.168   49.820   16.919   7.1726   1.0573   6.7313   1.3038 0.4412456 1.678673 
1 1 1  -12   22   40 o   4.9433   1.0213   27.647   10.707   26.411   14.585   29.092   15.769   4.8346   1.4169   5.0519   1.4712 -0.2173600 2.042549 
1 1 1  -12   22   41 o   14.381   0.5466  213.702   15.705  200.154   21.849  228.181   22.588   13.902   0.7858   14.860   0.7600 -0.9579897 1.093215 
1 1 1  -12   22   42 o   12.597   0.5737  165.099   14.433  153.541   20.012  177.630   20.837   12.130   0.8249   13.064   0.7975 -0.9346819 1.147354 
1 1 1  -12   22   43 o   12.443   0.6886  170.672   16.452  142.617   25.652  190.277   21.444   11.411   1.1240   13.476   0.7956 -2.065291 1.377115 
1 1 1  -12   22   44 o   3.0346   0.9866  -3.9004   12.328 -13.9640   25.279  -0.7600   14.122   3.2352   1.5220   2.8340   1.2557 0.4012074 1.973175 
1 1 1  -12   23    1 o   26.448   0.6793  704.272   35.711  700.202   53.472  707.549   47.979   26.370   1.0139   26.527   0.9044 -0.1566486 1.358608 
1 1 1  -12   23    2 o   7.8289   0.7821   61.559   12.148   63.630   18.508   59.992   16.103   7.9406   1.1654   7.7172   1.0433 0.2234006 1.564178 
1 1 1  -12   23    3 o   19.113   0.6273  367.245   23.843  367.267   35.672  367.227   32.056   19.108   0.9334   19.118   0.8384 -0.9744644E-02 1.254651 
1 1 1  -12   23    4 o   17.153   0.5716  304.403   18.164  271.020   31.502  321.029   22.232   16.412   0.9597   17.894   0.6212 -1.482235 1.143248 
1 1 1  -12   23    5 o   19.060   0.5544  367.569   19.907  356.453   34.251  373.239   24.462   18.828   0.9096   19.293   0.6340 -0.4656906 1.108719 
1 1 1  -12   23    6 o   14.575   0.6264  220.607   16.486  231.021   19.757  196.736   29.913   15.178   0.6508   13.973   1.0704 1.205092 1.252740 
1 1 1  -12   23    7 f   22.109   0.6107  499.025   24.399  509.947   29.044  472.834   44.977   22.551   0.6440   21.668   1.0379 0.8834324 1.221429 
1 1 1  -12   23    8 o   28.324   0.6097  782.215   31.606  749.012   37.377  865.539   59.211   27.326   0.6839   29.322   1.0097 -1.995895 1.219485 
1 1 1  -12   23    9 o   40.683   0.7035  1627.39   52.873  1568.57   63.070  1766.46   96.985   39.522   0.7979   41.844   1.1589 -2.321823 1.407009 
1 1 1  -12   23   10 o   47.230   0.7884  2245.27   68.424  2238.76   81.918  2260.28  124.445   47.195   0.8679   47.265   1.3165 -0.7007980E-01 1.576790 
1 1 1  -12   23   11 o   43.640   0.5897  1915.41   51.409  1949.66   71.435  1878.61   74.043   44.051   0.8108   43.229   0.8564 0.8218384 1.179336 
1 1 1  -12   23   12 o   3.9887   0.8412   16.404   7.2322   18.211   9.5132   13.930   11.132   4.1759   1.1172   3.8016   1.2579 0.3743002 1.682393 
1 1 1  -12   23   13 o   29.713   0.4797  884.422   28.469  854.517   39.029  918.426   41.618   29.179   0.6688   30.247   0.6880 -1.068285 0.9594609 
1 1 1  -12   23   14 o   8.3635   0.5330   70.667   8.7322   72.281   11.336   68.313   13.694   8.4859   0.6679   8.2412   0.8309 0.2446384 1.066032 
1 1 1  -12   23   15 o   32.770   0.5050  1078.34   33.045  1078.33   45.488  1078.34   48.084   32.774   0.6940   32.766   0.7337 0.7396698E-02 1.009941 
1 1 1  -12   23   16 o   9.7062   0.5108   94.022   9.8346   90.419   12.992   98.857   15.050   9.4917   0.6844   9.9206   0.7585 -0.4288836 1.021653 
1 1 1  -12   23   17 o   14.223   0.4553  203.264   12.900  206.223   17.556  199.791   19.019   14.338   0.6122   14.108   0.6740 0.2300539 0.9105769 
1 1 1  -12   23   18 o   23.405   0.4586  550.171   21.445  553.327   29.677  546.721   31.023   23.478   0.6320   23.332   0.6648 0.1453400 0.9172994 
1 1 1  -12   23   19 o   16.671   0.4593  278.493   15.296  265.503   21.048  293.031   22.268   16.260   0.6473   17.082   0.6518 -0.8216438 0.9185780 
1 1 1  -12   23   20 o   3.6868   0.7958   9.6615   7.6821  -3.5525   10.351   25.865   11.462   2.4207   1.0737   4.9529   1.1749 -2.532216 1.591606 
1 1 1  -12   23   21 o   28.555   0.4890  819.964   27.912  833.655   39.024  805.624   39.940   28.802   0.6775   28.308   0.7055 0.4942474 0.9780727 
1 1 1  -12   23   22 o   34.804   0.5299  1218.75   36.880  1214.75   51.750  1222.87   52.571   34.747   0.7447   34.860   0.7540 -0.1131783 1.059746 
1 1 1  -12   23   23 o   24.496   0.4804  603.313   23.516  633.148   33.378  573.909   33.137   25.100   0.6649   23.892   0.6935 1.208235 0.9607309 
1 1 1  -12   23   24 f   4.7727   0.8856   19.885   9.4074   42.346   15.168   5.8452   11.992   6.3467   1.2394   3.1987   1.2652 3.147985 1.771107 
1 1 1  -12   23   25 f   33.595   0.6453  1133.79   40.791  1158.17   71.250  1121.90   49.751   33.807   1.0538   33.384   0.7451 0.4234390 1.290607 
1 1 1  -12   23   26 o   25.138   0.5961  636.909   28.036  640.216   49.319  635.330   34.077   25.145   0.9807   25.131   0.6780 0.1476288E-01 1.192231 
1 1 1  -12   23   27 o   12.984   0.7562  171.438   19.537  174.201   26.473  168.132   28.954   13.109   1.0097   12.858   1.1259 0.2514238 1.512309 
1 1 1  -12   23   28 f   3.5387   1.0591   1.6847   12.938   4.9881   17.000  -2.8619   19.945   3.5941   1.4758   3.4833   1.5195 0.1108782 2.118210 
1 1 1  -12   23   29 o   27.706   0.7325  780.599   40.581  760.133   57.256  801.258   57.524   27.336   1.0473   28.076   1.0244 -0.7399902 1.464988 
1 1 1  -12   23   30 o   16.431   0.7430  275.630   24.241  235.999   33.961  316.793   34.611   15.204   1.1168   17.657   0.9801 -2.452961 1.485919 
1 1 1  -12   23   31 o   20.831   0.6782  437.559   28.256   0.0000   0.0000  437.559   28.256  ?   ?    20.831   0.6782      ?      ? 
1 1 1  -12   23   32 f   13.058   0.7336  172.420   19.158   0.0000   0.0000  172.420   19.158  ?   ?    13.058   0.7336      ?      ? 
1 1 1  -12   23   33 o   3.7921   1.5380   7.5835   18.185   0.0000   0.0000   7.5835   18.185  ?   ?    3.7921   1.5380      ?      ? 
1 1 1  -12   23   34 o   11.722   0.7752  152.828   16.692  193.139   21.954   97.600   25.697   13.784   0.7963   9.6593   1.3302 4.124831 1.550314 
1 1 1  -12   23   35 o   15.295   0.6471  243.038   19.251  255.751   24.928  224.251   30.304   15.846   0.7866   14.743   1.0277 1.102561 1.294181 
1 1 1  -12   23   36 o   15.281   0.5478  238.872   16.641  229.679   24.626  246.598   22.576   14.991   0.8213   15.571   0.7250 -0.5793715 1.095522 
1 1 1  -12   23   37 o   8.0548   0.8662   73.540   12.671   47.059   18.897   95.170   17.079   6.4906   1.4876   9.6191   0.8878 -3.128559 1.732347 
1 1 1  -12   23   38 o   10.247   0.6281  108.062   12.848  102.687   17.523  114.313   18.895   9.9760   0.8782   10.518   0.8982 -0.5421734 1.256204 
1 1 1  -12   23   39 o   2.4069   0.7962 -11.6001   9.5060 -13.8768   12.891  -8.8866   14.074   2.2506   1.0672   2.5633   1.1819 -0.3126113 1.592384 
1 1 1  -12   23   40 o   17.022   0.5165  298.569   17.578  289.218   24.671  308.213   25.053   16.748   0.7366   17.297   0.7242 -0.5499401 1.032929 
1 1 1  -12   23   41 o   3.4287   0.9348   2.1055   11.432 -25.7129   17.557   22.579   15.062   2.3983   1.1645   4.4590   1.4626 -2.060735 1.869585 
1 1 1  -12   23   42 o   4.5998   1.0894   25.046   11.829   22.901   17.554   26.830   16.010   4.4573   1.5765   4.7423   1.5039 -0.2850084 2.178799 
1 1 1  -12   23   43 o   2.6517   0.8507 -14.0161   11.215 -40.7519   16.994   6.6117   14.927   2.0236   1.0116   3.2797   1.3680 -1.256003 1.701413 
1 1 1  -12   24    1 o   27.705   0.6324  784.858   32.385  737.270   57.263  807.237   39.268   27.047   1.0586   28.364   0.6922 -1.317703 1.264831 
1 1 1  -12   24    2 o   27.544   0.6019  758.863   30.899  772.709   54.945  752.459   37.368   27.702   0.9917   27.386   0.6822 0.3160629 1.203708 
1 1 1  -12   24    3 o   27.065   0.6019  739.851   30.457  726.021   53.350  746.537   37.096   26.852   0.9934   27.279   0.6800 -0.4267387 1.203834 
1 1 1  -12   24    4 o   13.124   0.5731  174.707   14.274  167.642   24.126  178.512   17.705   12.908   0.9346   13.340   0.6636 -0.4323521 1.146209 
1 1 1  -12   24    5 o   25.211   0.6958  636.882   34.992  594.318   47.470  687.535   51.785   24.295   0.9770   26.128   0.9910 -1.833307 1.391574 
1 1 1  -12   24    6 o   16.067   0.5953  260.025   17.537  260.810   20.989  258.208   31.920   16.124   0.6508   16.010   0.9969 0.1143723 1.190546 
1 1 1  -12   24    7 o   21.490   0.6107  474.491   23.648  488.551   28.160  440.858   43.552   22.069   0.6380   20.910   1.0414 1.158770 1.221314 
1 1 1  -12   24    8 o   27.986   0.6191  782.947   31.597  775.785   37.552  800.309   58.471   27.803   0.6753   28.170   1.0378 -0.3671856 1.238196 
1 1 1  -12   24    9 o   10.127   0.6169   90.304   11.417   73.865   13.259  137.458   22.456   8.5734   0.7733   11.680   0.9613 -3.106574 1.233715 
1 1 1  -12   24   10 o   27.544   0.6316  772.954   31.016  784.465   36.542  743.295   58.656   27.958   0.6535   27.130   1.0810 0.8277130 1.263197 
1 1 1  -12   24   11 o   14.749   0.4498  218.103   13.212  216.520   17.859  220.016   19.637   14.692   0.6078   14.806   0.6631 -0.1137829 0.8995294 
1 1 1  -12   24   12 o   42.493   0.5811  1818.32   49.290  1874.33   68.305  1757.45   71.198   43.186   0.7908   41.801   0.8516 1.384731 1.162186 
1 1 1  -12   24   13 o   8.0661   0.5400   64.605   8.5764   61.344   11.072   69.496   13.560   7.8171   0.7082   8.3150   0.8154 -0.4979243 1.080014 
1 1 1  -12   24   14 o   26.109   0.4635  682.429   24.158  658.631   32.975  709.997   35.492   25.621   0.6435   26.598   0.6672 -0.9769669 0.9269822 
1 1 1  -12   24   15 o   14.649   0.4409  215.309   12.835  214.852   17.197  215.885   19.284   14.635   0.5876   14.664   0.6575 -0.2928162E-01 0.8818107 
1 1 1  -12   24   16 o   24.631   0.4650  608.330   22.873  592.697   31.331  626.170   33.469   24.295   0.6448   24.967   0.6703 -0.6724262 0.9300588 
1 1 1  -12   24   17 o   10.406   0.5137  109.970   10.561  117.930   14.211  100.153   15.782   10.836   0.6557   9.9760   0.7910 0.8599443 1.027464 
1 1 1  -12   24   18 o   21.935   0.4562  483.525   19.980  488.371   27.556  478.154   29.013   22.054   0.6247   21.816   0.6649 0.2378025 0.9123825 
1 1 1  -12   24   19 o   11.841   0.4938  141.963   11.604  158.619   16.181  124.325   16.651   12.566   0.6438   11.116   0.7489 1.449821 0.9876369 
1 1 1  -12   24   20 o   14.121   0.4723  200.125   13.327  194.091   18.395  206.790   19.335   13.898   0.6618   14.344   0.6740 -0.4461975 0.9445608 
1 1 1  -12   24   21 o   25.683   0.4791  664.029   24.574  689.320   34.271  637.265   35.254   26.192   0.6542   25.175   0.7002 1.017143 0.9582686 
1 1 1  -12   24   22 o   16.427   0.4673  271.284   15.347  274.930   21.491  267.491   21.922   16.541   0.6496   16.313   0.6719 0.2280655 0.9346159 
1 1 1  -12   24   23 o   11.311   0.5213  128.650   11.787  125.161   16.374  132.402   16.980   11.152   0.7341   11.469   0.7402 -0.3174725 1.042536 
1 1 1  -12   24   24 o   9.8385   0.5807   98.507   11.319   88.656   16.626  107.018   15.452   9.3689   0.8873   10.308   0.7495 -0.9392452 1.161492 
1 1 1  -12   24   25 f   16.949   0.4825  289.286   16.329  284.132   23.664  293.972   22.561   16.801   0.7042   17.096   0.6598 -0.2952957 0.9650507 
1 1 1  -12   24   26 o   21.984   0.4823  486.074   21.197  496.837   30.536  476.065   29.447   22.217   0.6872   21.750   0.6769 0.4673061 0.9646381 
1 1 1  -12   24   27 o   19.495   0.4910  383.218   19.112  376.119   27.693  389.673   26.409   19.318   0.7168   19.672   0.6712 -0.3544884 0.9820054 
1 1 1  -12   24   28 o   16.134   0.6635  271.069   19.815  284.236   24.209  244.347   34.487   16.790   0.7210   15.479   1.1140 1.310976 1.326976 
1 1 1  -12   24   29 o   11.640   0.7341  132.019   16.317  119.255   19.896  158.242   28.516   10.842   0.9176   12.439   1.1463 -1.597052 1.468292 
1 1 1  -12   24   30 o   18.427   0.7192  346.364   26.485  359.255   37.331  333.300   37.581   18.780   0.9939   18.073   1.0397 0.7066708 1.438320 
1 1 1  -12   24   31 o   16.927   0.6482  301.357   19.733  269.065   35.970  315.260   23.602   16.185   1.1112   17.669   0.6679 -1.484085 1.296480 
1 1 1  -12   24   32 o   4.2198   1.3777   18.175   13.369   0.0000   0.0000   18.175   13.369  ?   ?    4.2198   1.3777      ?      ? 
1 1 1  -12   24   33 o   20.635   0.9535  436.081   39.349   0.0000   0.0000  436.081   39.349  ?   ?    20.635   0.9535      ?      ? 
1 1 1  -12   24   34 o   8.1577   1.2959   69.968   21.143   0.0000   0.0000   69.968   21.143  ?   ?    8.1577   1.2959      ?      ? 
1 1 1  -12   24   35 o   9.2068   0.8994   89.274   16.370   89.303   25.077   89.252   21.610   9.1719   1.3670   9.2416   1.1692 -0.6962872E-01 1.798802 
1 1 1  -12   24   36 o   11.452   0.7114  129.544   15.134  153.831   27.918  119.438   18.009   12.112   1.1526   10.792   0.8344 1.319615 1.422866 
1 1 1  -12   24   37 o   22.591   0.6397  522.781   26.446  540.143   48.590  515.473   31.525   22.706   1.0700   22.475   0.7013 0.2310600 1.279334 
1 1 1  -12   24   38 o   10.993   0.7542  124.332   15.195  136.553   28.187  119.327   18.041   11.252   1.2526   10.735   0.8402 0.5161905 1.508307 
1 1 1  -12   24   39 o   13.320   0.7817  183.652   20.823   0.0000   0.0000  183.652   20.823  ?   ?    13.320   0.7817      ?      ? 
1 1 1  -12   24   40 f   4.1108   1.4752   17.903   15.423   0.0000   0.0000   17.903   15.423  ?   ?    4.1108   1.4752      ?      ? 
1 1 1  -12   24   41 o   11.760   0.8430  145.587   19.827   0.0000   0.0000  145.587   19.827  ?   ?    11.760   0.8430      ?      ? 
1 1 1  -12   24   42 o   3.9026   0.9492   17.842   10.520 -21.5341   25.063   26.263   11.590   3.0526   1.4588   4.7525   1.2148 -1.699878 1.898376 
1 1 1  -12   25    1 o   14.357   0.7086  207.827   20.308  207.237   27.857  208.497   29.667   14.339   0.9714   14.375   1.0319 -0.3627300E-01 1.417167 
1 1 1  -12   25    2 o   14.679   0.6958  216.246   20.337  189.447   27.838  246.918   29.782   13.705   1.0156   15.654   0.9512 -1.949511 1.391547 
1 1 1  -12   25    3 o   35.345   0.7918  1261.48   55.946  1233.97   77.598  1291.27   80.735   34.948   1.1102   35.743   1.1294 -0.7957458 1.583685 
1 1 1  -12   25    4 o   8.1972   0.6661   66.081   10.771   83.574   16.644   53.478   14.128   9.1101   0.9135   7.2843   0.9697 1.825854 1.332230 
1 1 1  -12   25    5 o   44.216   0.7494  1935.75   61.907  1871.22   74.615  2078.32  110.901   43.124   0.8651   45.308   1.2239 -2.184074 1.498748 
1 1 1  -12   25    6 o   33.780   0.6763  1154.49   41.942  1162.18   50.299  1136.96   75.983   34.015   0.7394   33.544   1.1326 0.4709625 1.352559 
1 1 1  -12   25    7 o   13.161   0.5931  169.793   14.443  163.038   17.236  185.719   26.464   12.746   0.6761   13.577   0.9746 -0.8313904 1.186180 
1 1 1  -12   25    8 o   35.455   0.6904  1277.56   44.579  1294.02   53.231  1238.93   81.572   35.896   0.7415   35.015   1.1648 0.8812904 1.380794 
1 1 1  -12   25    9 o   47.734   0.7630  2239.22   67.889  2140.07   81.469  2464.54  122.809   46.121   0.8832   49.348   1.2443 -3.226707 1.525906 
1 1 1  -12   25   10 o   35.585   0.5293  1273.91   37.600  1308.32   52.026  1236.29   54.404   36.095   0.7207   35.076   0.7755 1.019310 1.058684 
1 1 1  -12   25   11 o   5.3798   0.7531   31.988   7.6638   39.223   9.9065   21.205   12.095   6.2455   0.7931   4.5141   1.2805 1.731379 1.506198 
1 1 1  -12   25   12 o   36.081   0.5282  1307.36   38.074  1279.75   52.430  1338.17   55.380   35.681   0.7347   36.480   0.7590 -0.7989388 1.056378 
1 1 1  -12   25   13 o   11.464   0.4651  131.431   10.605  126.833   14.175  137.278   15.985   11.240   0.6306   11.689   0.6837 -0.4495449 0.9301203 
1 1 1  -12   25   14 o   8.4151   0.5500   72.146   9.0233   75.735   11.707   66.894   14.163   8.6826   0.6742   8.1477   0.8691 0.5348988 1.099933 
1 1 1  -12   25   15 o   8.3226   0.5392   68.468   8.8923   60.551   11.664   79.457   13.741   7.7588   0.7516   8.8864   0.7732 -1.127614 1.078308 
1 1 1  -12   25   16 o   16.940   0.4528  287.435   15.295  278.708   20.710  297.908   22.687   16.660   0.6215   17.220   0.6587 -0.5599461 0.9056652 
1 1 1  -12   25   17 o   10.680   0.5131  115.609   10.826  121.298   14.448  108.326   16.348   10.988   0.6575   10.373   0.7880 0.6147709 1.026284 
1 1 1  -12   25   18 o   3.8240   0.8676   14.578   7.5265   15.881   10.081   12.936   11.314   3.9360   1.1841   3.7120   1.2685 0.2240100 1.735244 
1 1 1  -12   25   19 o   6.0944   0.6880   37.290   8.3564   34.586   11.254   40.613   12.475   5.8505   0.9618   6.3383   0.9841 -0.4878154 1.376066 
1 1 1  -12   25   20 o   12.770   0.4883  164.333   12.433  178.545   17.552  150.019   17.614   13.329   0.6584   12.212   0.7212 1.117146 0.9765471 
1 1 1  -12   25   21 o   13.764   0.4878  190.483   13.415  189.907   18.563  191.113   19.410   13.744   0.6753   13.784   0.7041 -0.4035187E-01 0.9755873 
1 1 1  -12   25   22 o   19.470   0.4713  381.459   18.340  392.353   25.715  370.182   26.163   19.755   0.6508   19.184   0.6819 0.5712395 0.9426416 
1 1 1  -12   25   23 o   9.0296   0.5918   82.546   10.611   70.690   14.897   94.754   15.118   8.3639   0.8906   9.6952   0.7797 -1.331291 1.183620 
1 1 1  -12   25   24 o   23.974   0.4821  578.349   23.113  590.996   32.823  565.909   32.553   24.235   0.6772   23.713   0.6864 0.5219612 0.9642084 
1 1 1  -12   25   25 o   5.0337   0.9063   27.724   9.4408   17.523   14.240   35.724   12.610   4.2388   1.4232   5.8286   1.1225 -1.589837 1.812602 
1 1 1  -12   25   26 o   15.571   0.5048  244.231   15.692  247.041   22.951  241.764   21.505   15.652   0.7332   15.490   0.6941 0.1613531 1.009634 
1 1 1  -12   25   27 o   11.672   0.5573  137.024   12.969  145.178   19.297  130.307   17.515   11.984   0.8051   11.359   0.7710 0.6253824 1.114677 
1 1 1  -12   25   28 o   5.3353   0.9329   28.479   10.300   46.612   15.998   15.640   13.461   6.6336   1.2517   4.0370   1.3836 2.596553 1.865775 
1 1 1  -12   25   29 o   11.605   0.8766  140.890   19.532   95.251   27.132  189.988   28.141   9.5703   1.4175   13.640   1.0316 -4.069715 1.753123 
1 1 1  -12   25   30 o   15.302   0.7515  240.174   22.980  226.713   32.182  254.176   32.823   14.857   1.0831   15.747   1.0422 -0.8894920 1.503070 
1 1 1  -12   25   31 o   18.409   0.7476  348.606   27.481  325.532   38.734  371.993   38.996   17.779   1.0893   19.038   1.0242 -1.258465 1.495172 
1 1 1  -12   25   32 o   4.4741   1.2035   16.646   13.666   16.592   26.609   16.666   15.927   4.7489   1.8825   4.1993   1.4999 0.5496092 2.407014 
1 1 1  -12   25   33 o   5.9723   1.2484   38.889   15.048   42.868   27.500   37.188   17.979   6.1598   1.9728   5.7848   1.5304 0.3750515 2.496821 
1 1 1  -12   25   34 o   6.3458   1.2278   39.525   16.892   75.528   27.829   18.522   21.256   8.1511   1.7587   4.5405   1.7138 3.610646 2.455647 
1 1 1  -12   25   35 o   20.144   0.5164  413.431   20.758  420.138   30.505  407.648   28.327   20.284   0.7520   20.004   0.7080 0.2802658 1.032847 
1 1 1  -12   25   36 o   19.151   0.5223  373.480   19.957  403.044   29.473  348.447   27.121   19.845   0.7426   18.457   0.7347 1.388575 1.044621 
1 1 1  -12   25   37 o   11.376   0.9042  140.138   20.560  145.719   29.697  135.001   28.492   11.592   1.2810   11.160   1.2765 0.4313889 1.808392 
1 1 1  -12   25   38 o   4.4530   1.4220   22.297   14.296   0.0000   0.0000   22.297   14.296  ?   ?    4.4530   1.4220      ?      ? 
1 1 1  -12   25   39 o   5.8379   1.2911   38.852   14.675   0.0000   0.0000   38.852   14.675  ?   ?    5.8379   1.2911      ?      ? 
1 1 1  -12   25   40 o   4.5817   1.4267   24.705   14.475   0.0000   0.0000   24.705   14.475  ?   ?    4.5817   1.4267      ?      ? 
1 1 1  -12   25   41 o   7.1028   1.1779   56.308   16.732   0.0000   0.0000   56.308   16.732  ?   ?    7.1028   1.1779      ?      ? 
1 1 1  -12   26    1 o   22.710   0.7025  519.963   31.899  504.827   44.550  535.887   45.697   22.370   0.9957   23.049   0.9913 -0.6787968 1.405048 
1 1 1  -12   26    2 o   18.610   0.6865  348.924   25.531  342.277   35.290  356.224   36.984   18.426   0.9576   18.794   0.9839 -0.3674679 1.372990 
1 1 1  -12   26    3 o   25.168   0.7056  638.415   35.475  627.208   48.793  650.982   51.670   24.938   0.9783   25.398   1.0172 -0.4595585 1.411282 
1 1 1  -12   26    4 o   41.387   0.8546  1735.49   70.682  1738.18   98.085  1732.58  101.947   41.431   1.1837   41.342   1.2330 0.8860779E-01 1.709195 
1 1 1  -12   26    5 o   41.692   0.7404  1749.23   57.294  1738.25   69.093  1773.41  102.513   41.560   0.8312   41.823   1.2255 -0.2632103 1.480851 
1 1 1  -12   26    6 o   23.709   0.6034  559.812   26.194  550.784   31.172  581.503   48.316   23.419   0.6655   23.999   1.0066 -0.5793591 1.206744 
1 1 1  -12   26    7 o   23.331   0.5964  543.252   25.401  536.265   30.185  560.203   47.017   23.109   0.6531   23.554   0.9981 -0.4446888 1.192774 
1 1 1  -12   26    8 o   10.780   0.6360  119.088   12.647  122.357   15.307  112.056   22.448   11.035   0.6936   10.526   1.0663 0.5091820 1.272064 
1 1 1  -12   26    9 o   6.7538   0.6100   46.125   8.1490   47.180   10.829   44.747   12.374   6.8472   0.7907   6.6603   0.9289 0.1868696 1.219917 
1 1 1  -12   26   10 o   17.322   0.4489  300.714   15.496  295.086   20.946  307.519   23.030   17.146   0.6108   17.498   0.6581 -0.3521709 0.8978812 
1 1 1  -12   26   11 o   9.1196   0.5334   84.613   9.4996   88.589   12.352   78.855   14.862   9.3913   0.6576   8.8480   0.8399 0.5433168 1.066708 
1 1 1  -12   26   12 o   28.466   0.4787  810.044   27.185  752.213   36.900  878.688   40.202   27.361   0.6743   29.571   0.6798 -2.209751 0.9574811 
1 1 1  -12   26   13 o   4.2978   0.6897   22.352   6.8866   34.796   8.4970  -1.4708   11.756   5.8823   0.7223   2.7133   1.1752 3.169067 1.379383 
1 1 1  -12   26   14 o   9.6134   0.5033   94.677   9.4753  104.685   12.645   81.860   14.309   10.210   0.6192   9.0166   0.7935 1.193523 1.006518 
1 1 1  -12   26   15 o   15.149   0.4561  230.176   13.742  227.136   18.430  233.983   20.623   15.040   0.6127   15.258   0.6758 -0.2181959 0.9122084 
1 1 1  -12   26   16 o   22.957   0.4641  528.754   21.273  516.635   29.096  542.671   31.180   22.677   0.6415   23.237   0.6709 -0.5593929 0.9282656 
1 1 1  -12   26   17 o   35.687   0.5371  1281.10   38.320  1253.57   53.271  1310.62   55.163   35.291   0.7547   36.082   0.7644 -0.7911644 1.074210 
1 1 1  -12   26   18 o   7.1439   0.6765   51.269   8.9538   32.444   11.815   76.671   13.724   5.5629   1.1009   8.7249   0.7865 -3.162032 1.352968 
1 1 1  -12   26   19 o   8.0990   0.6164   67.735   9.7478   79.198   13.275   54.320   14.360   8.8697   0.7483   7.3283   0.9798 1.541409 1.232846 
1 1 1  -12   26   20 o   30.324   0.5095  926.091   30.883  942.098   43.163  909.301   44.206   30.597   0.7053   30.051   0.7355 0.5455647 1.019068 
1 1 1  -12   26   21 o   30.158   0.5092  916.493   30.687  948.008   43.087  884.053   43.715   30.690   0.7020   29.626   0.7378 1.063322 1.018371 
1 1 1  -12   26   22 o   16.146   0.4858  262.320   15.680  260.938   21.846  263.788   22.519   16.104   0.6783   16.189   0.6955 -0.8510590E-01 0.9715182 
1 1 1  -12   26   23 o   13.423   0.5107  181.632   13.694  192.844   19.453  170.617   19.282   13.836   0.7030   13.009   0.7411 0.8270483 1.021447 
1 1 1  -12   26   24 o   29.844   0.5110  898.201   30.490  926.087   43.073  870.194   43.166   30.312   0.7105   29.376   0.7347 0.9369373 1.022060 
1 1 1  -12   26   25 o   22.365   0.4857  503.637   21.716  521.621   31.203  486.743   30.242   22.752   0.6857   21.978   0.6880 0.7743683 0.9713877 
1 1 1  -12   26   26 o   13.906   0.5260  194.316   14.582  217.693   21.391  174.021   19.931   14.686   0.7283   13.126   0.7592 1.560742 1.052035 
1 1 1  -12   26   27 o   4.6949   0.9630   21.835   9.8600   33.328   15.110   13.313   13.012   5.5683   1.3669   3.8214   1.3567 1.746891 1.925902 
1 1 1  -12   26   28 o   27.512   0.5104  764.589   28.055  816.489   40.379  716.151   39.009   28.419   0.7104   26.606   0.7331 1.812750 1.020839 
1 1 1  -12   26   29 o   17.604   0.7361  318.025   25.912  319.224   36.341  316.784   36.957   17.643   1.0299   17.566   1.0520 0.7702065E-01 1.472205 
1 1 1  -12   26   30 o   9.8620   0.9193  101.071   18.087   95.241   24.539  108.006   26.763   9.5572   1.2838   10.167   1.3162 -0.6096821 1.838606 
1 1 1  -12   26   31 o   3.5784   1.0942  -0.4955   14.207  -4.1037   18.602   4.5542   22.006   3.2552   1.4419   3.9017   1.6463 -0.6464932 2.188449 
1 1 1  -12   26   32 f   14.472   0.6246  215.256   17.859  218.787   23.618  210.541   27.290   14.640   0.8066   14.303   0.9540 0.3365393 1.249288 
1 1 1  -12   26   33 o   8.6519   0.9819   75.622   16.204   94.473   28.502   66.619   19.697   9.3505   1.5241   7.9533   1.2383 1.397168 1.963706 
1 1 1  -12   26   34 o   5.6587   1.2918   35.308   16.198   41.374   26.770   31.805   20.346   5.9861   1.9492   5.3313   1.6958 0.6548395 2.583636 
1 1 1  -12   26   35 o   3.2688   1.0399  -3.1314   12.029  -3.4055   25.481  -3.0528   13.645   3.7605   1.6754   2.7772   1.2323 0.9832745 2.079774 
1 1 1  -12   26   36 o   11.857   0.9294  153.290   21.920  174.823   31.708  133.579   30.337   12.702   1.2481   11.011   1.3775 1.691165 1.858846 
1 1 1  -12   26   37 o   9.7322   0.8341   88.003   14.714  140.926   29.488   70.458   16.978   11.325   1.3019   8.1397   1.0429 3.184949 1.668146 
1 1 1  -12   26   38 o   5.8676   1.1497   38.327   12.465   49.586   25.512   34.796   14.286   6.2336   1.8856   5.5016   1.3160 0.7320189 2.299442 
1 1 1  -12   26   39 o   5.4808   1.1459   24.367   12.967   71.396   26.815   10.012   14.815   7.4585   1.8148   3.5031   1.3996 3.955447 2.291822 
1 1 1  -12   26   40 o   7.0813   1.0359   51.698   11.114   75.191   27.818   47.236   12.123   7.5200   1.8599   6.6426   0.9126 0.8774872 2.071727 
1 1 1  -12   27    1 o   21.306   0.6025  467.679   23.639  430.099   41.820  485.324   28.656   20.630   1.0136   21.982   0.6518 -1.352240 1.205086 
1 1 1  -12   27    2 o   14.237   0.5945  207.275   15.797  195.294   27.452  213.207   19.316   13.905   0.9871   14.569   0.6629 -0.6635933 1.189063 
1 1 1  -12   27    3 o   15.766   0.6748  250.630   21.228  246.982   28.944  254.876   31.228   15.647   0.9249   15.886   0.9829 -0.2390757 1.349666 
1 1 1  -12   27    4 o   5.5603   0.8785   38.009   9.3229   47.162   11.054   15.458   17.351   6.8444   0.8075   4.2762   1.5604 2.568126 1.756953 
1 1 1  -12   27    5 o   6.0043   0.8331   36.726   8.9683   35.940   10.632   38.663   16.697   5.9703   0.8904   6.0383   1.4085 -0.6798506E-01 1.666299 
1 1 1  -12   27    6 f   28.788   0.6365  840.502   33.615  847.742   40.312  823.976   60.902   29.042   0.6940   28.534   1.0672 0.5080280 1.272985 
1 1 1  -12   27    7 o   11.433   0.6137  125.212   12.863  116.304   15.149  148.225   24.350   10.756   0.7042   12.110   1.0054 -1.353678 1.227461 
1 1 1  -12   27    8 o   23.506   0.5997  550.960   25.716  542.707   30.530  571.116   47.713   23.242   0.6568   23.770   1.0037 -0.5273399 1.199446 
1 1 1  -12   27    9 o   8.7935   0.6452   78.228   10.489   78.561   12.642   77.490   18.793   8.8389   0.7151   8.7481   1.0741 0.9081078E-01 1.290372 
1 1 1  -12   27   10 o   11.290   0.6484  139.263   12.542  151.815   14.800  107.276   23.627   12.297   0.6018   10.283   1.1488 2.013649 1.296859 
1 1 1  -12   27   11 o   3.1153   0.8262   7.4492   6.4586   7.8292   7.5841   6.4461   12.321   2.9571   1.0371   3.2735   1.2863 -0.3163409 1.652307 
1 1 1  -12   27   12 o   20.030   0.5610  396.997   20.247  388.154   23.792  420.215   38.550   19.662   0.6050   20.398   0.9449 -0.7364483 1.122049 
1 1 1  -12   27   13 o   8.7852   0.7224   83.581   10.585   88.868   12.243   67.931   21.064   9.4045   0.6509   8.1658   1.2898 1.238757 1.444732 
1 1 1  -12   27   14 o   12.474   0.5726  146.612   13.037  133.553   15.260  181.896   25.083   11.528   0.6619   13.420   0.9345 -1.892310 1.145184 
1 1 1  -12   27   15 o   14.865   0.5906  227.846   15.834  235.075   18.882  210.715   29.067   15.298   0.6171   14.431   1.0071 0.8670301 1.181111 
1 1 1  -12   27   16 f   28.273   0.4985  802.877   28.143  784.684   38.535  823.672   41.198   27.934   0.6898   28.612   0.7199 -0.6783867 0.9970478 
1 1 1  -12   27   17 o   3.5538   0.8744   10.482   7.4987   7.0518   9.4501   16.315   12.322   3.0475   1.1443   4.0602   1.3225 -1.012754 1.748807 
1 1 1  -12   27   18 o   13.377   0.5062  179.276   13.468  172.413   17.983  188.040   20.323   13.090   0.6869   13.663   0.7437 -0.5731316 1.012389 
1 1 1  -12   27   19 o   4.7695   0.8802   23.107   8.4916   17.569   11.063   31.050   13.248   4.1274   1.2402   5.4117   1.2493 -1.284324 1.760351 
1 1 1  -12   27   20 o   11.884   0.5189  141.818   12.312  131.779   16.893  153.195   17.983   11.437   0.7385   12.332   0.7291 -0.8955107 1.037804 
1 1 1  -12   27   21 f   15.024   0.4806  227.574   14.419  240.605   20.308  214.329   20.475   15.462   0.6567   14.586   0.7018 0.8752928 0.9611847 
1 1 1  -12   27   22 o   18.322   0.4761  338.548   17.417  359.372   24.534  317.392   24.729   18.895   0.6492   17.748   0.6966 1.146658 0.9522576 
1 1 1  -12   27   23 o   8.1151   0.6540   67.244   10.498   78.412   14.834   56.038   14.860   8.8045   0.8424   7.4257   1.0005 1.378731 1.307967 
1 1 1  -12   27   24 o   10.198   0.5597  105.131   11.414  105.043   16.294  105.215   15.993   10.193   0.7993   10.203   0.7837 -0.1052475E-01 1.119442 
1 1 1  -12   27   25 o   6.4990   0.7952   44.099   10.052   40.896   14.613   46.976   13.849   6.2093   1.2202   6.7887   1.0200 -0.5794392 1.590368 
1 1 1  -12   27   26 o   6.0915   0.8631   41.986   10.174   22.951   15.286   57.124   13.632   4.6892   1.4671   7.4937   0.9095 -2.804558 1.726200 
1 1 1  -12   27   27 o   11.494   0.5683  133.337   13.025  144.891   19.334  123.737   17.624   11.946   0.8092   11.042   0.7981 0.9041471 1.136562 
1 1 1  -12   27   28 o   16.025   0.6128  258.015   18.224  271.539   32.878  252.018   21.895   16.270   1.0104   15.780   0.6938 0.4907207 1.225639 
1 1 1  -12   27   29 o   9.1197   0.7660   84.852   13.024   88.616   23.219   83.125   15.732   9.2155   1.2598   9.0239   0.8717 0.1916256 1.531947 
1 1 1  -12   27   30 o   11.273   0.9180  135.201   19.908   92.888   27.598  181.113   28.747   9.3273   1.4794   13.218   1.0874 -3.890933 1.836044 
1 1 1  -12   27   31 o   11.407   0.8907  133.514   20.321  133.514   20.321   0.0000   0.0000   11.407   0.8907  ?   ?       ?      ? 
1 1 1  -12   27   32 o   22.601   1.0313  530.432   46.617  530.432   46.617   0.0000   0.0000   22.601   1.0313  ?   ?       ?      ? 
1 1 1  -12   27   33 o   13.896   0.7559  200.071   20.499  210.802   33.115  193.404   26.100   14.133   1.1715   13.658   0.9555 0.4754343 1.511764 
1 1 1  -12   27   34 o   12.873   0.6930  160.020   16.134  204.952   31.636  144.227   18.756   13.907   1.1375   11.839   0.7921 2.067516 1.386099 
1 1 1  -12   27   35 o   16.118   0.6764  274.732   19.770  268.406   36.263  277.408   23.583   15.814   1.1465   16.421   0.7181 -0.6070290 1.352812 
1 1 1  -12   27   36 o   20.063   0.5909  405.857   20.110  445.172   42.096  394.232   22.890   20.467   1.0284   19.659   0.5822 0.8082523 1.181748 
1 1 1  -12   27   37 o   3.2435   1.0355  -2.5511   12.097   1.2110   25.184  -3.6795   13.793   3.7730   1.6741   2.7139   1.2191 1.059172 2.070996 
1 1 1  -12   27   38 f   4.3680   1.1395   14.995   10.022   37.603   25.991   11.046   10.862   5.3857   1.9169   3.3503   1.2328 2.035422 2.279072 
1 1 1  -12   27   39 o   4.7642   1.1537   20.470   10.397   46.515   26.102   15.558   11.336   5.7982   1.9265   3.7301   1.2697 2.068047 2.307312 
1 1 1  -12   28    1 o   33.982   0.6808  1189.61   42.537  1106.42   75.662  1228.06   51.436   33.024   1.1456   34.939   0.7361 -1.915211 1.361659 
1 1 1  -12   28    2 o   15.382   0.5752  238.674   16.635  237.384   28.921  239.312   20.335   15.332   0.9432   15.433   0.6588 -0.1006699 1.150482 
1 1 1  -12   28    3 o   25.504   0.7097  656.644   36.153  637.915   49.661  677.762   52.733   25.122   0.9884   25.886   1.0186 -0.7641468 1.419316 
1 1 1  -12   28    4 o   27.393   0.6027  732.708   30.937  691.876   37.216  824.036   55.658   26.230   0.7094   28.556   0.9745 -2.325645 1.205387 
1 1 1  -12   28    5 o   20.910   0.5801  436.458   22.379  430.170   26.799  450.944   40.676   20.692   0.6476   21.127   0.9627 -0.4345608 1.160188 
1 1 1  -12   28    6 o   26.279   0.6229  703.246   29.983  713.576   35.971  679.732   54.270   26.645   0.6750   25.914   1.0471 0.7315445 1.245841 
1 1 1  -12   28    7 o   19.339   0.5923  382.999   20.739  391.706   24.731  362.367   38.070   19.748   0.6262   18.929   1.0056 0.8192692 1.184607 
1 1 1  -12   28    8 o   15.790   0.4640  250.556   14.635  251.206   20.203  249.837   21.228   15.813   0.6388   15.766   0.6732 0.4713631E-01 0.9280572 
1 1 1  -12   28    9 o   40.811   0.5709  1676.22   46.575  1617.92   64.699  1738.93   67.100   40.075   0.8072   41.546   0.8075 -1.471512 1.141801 
1 1 1  -12   28   10 o   12.460   0.4875  155.180   12.081  148.036   16.109  164.363   18.263   12.136   0.6636   12.783   0.7143 -0.6466141 0.9750501 
1 1 1  -12   28   11 o   14.371   0.4520  205.751   12.913  192.536   17.154  223.031   19.616   13.845   0.6195   14.897   0.6584 -1.051876 0.9040197 
1 1 1  -12   28   12 o   3.0014   0.7974   5.8795   5.8840   4.3435   6.8636   10.138   11.428   2.5251   0.9689   3.4777   1.2667 -0.9525704 1.594784 
1 1 1  -12   28   13 o   9.7530   0.6601  102.206   11.291  110.203   13.430   82.925   20.853   10.472   0.6412   9.0341   1.1541 1.437728 1.320291 
1 1 1  -12   28   14 o   5.5678   0.8741   34.794   8.7359   38.142   10.211   25.652   16.874   6.1493   0.8302   4.9862   1.5384 1.163158 1.748157 
1 1 1  -12   28   15 o   26.223   0.6023  681.570   28.996  663.130   34.493  725.999   53.539   25.676   0.6717   26.770   1.0000 -1.094149 1.204643 
1 1 1  -12   28   16 o   21.881   0.6207  501.358   24.386  526.744   29.156  442.253   44.488   22.889   0.6369   20.873   1.0657 2.016281 1.241489 
1 1 1  -12   28   17 o   19.220   0.5863  371.859   20.672  370.371   24.711  375.330   37.730   19.191   0.6438   19.249   0.9800 -0.5753899E-01 1.172592 
1 1 1  -12   28   18 o   22.642   0.5849  510.045   24.572  497.622   29.499  538.196   44.408   22.237   0.6633   23.046   0.9635 -0.8085804 1.169710 
1 1 1  -12   28   19 o   9.2599   0.6723   86.874   11.641   86.766   14.152   87.102   20.472   9.2735   0.7630   9.2463   1.1071 0.2716637E-01 1.344546 
1 1 1  -12   28   20 o   17.508   0.6068  317.403   19.560  330.033   23.731  290.645   34.542   18.106   0.6554   16.910   1.0214 1.195711 1.213534 
1 1 1  -12   28   21 o   12.493   0.6444  164.276   14.895  176.185   18.327  141.100   25.567   13.221   0.6931   11.765   1.0866 1.456484 1.288803 
1 1 1  -12   28   22 o   11.595   0.5714  137.131   13.088  144.961   17.525  127.256   19.681   11.984   0.7312   11.205   0.8782 0.7786160 1.142710 
1 1 1  -12   28   23 o   13.560   0.5439  187.339   14.632  203.555   20.091  169.024   21.352   14.201   0.7074   12.919   0.8263 1.282174 1.087749 
1 1 1  -12   28   24 o   16.074   0.5271  261.335   16.903  261.525   23.123  261.116   24.773   16.086   0.7187   16.061   0.7712 0.2539253E-01 1.054185 
1 1 1  -12   28   25 o   18.484   0.5142  345.976   18.967  348.137   26.014  343.523   27.713   18.553   0.7011   18.414   0.7525 0.1390800 1.028460 
1 1 1  -12   28   26 o   32.376   0.5509  1063.76   35.652  1012.86   50.003  1116.40   50.848   31.581   0.7917   33.172   0.7664 -1.590763 1.101895 
1 1 1  -12   28   27 o   9.8067   0.6336   99.478   12.248   88.011   18.216  108.941   16.547   9.2633   0.9832   10.350   0.7994 -1.086764 1.267186 
1 1 1  -12   28   28 o   22.139   0.6123  493.144   25.154  522.762   45.445  480.063   30.203   22.524   1.0088   21.754   0.6942 0.7697678 1.224581 
1 1 1  -12   28   29 o   11.415   0.7701  132.770   17.581   0.0000   0.0000  132.770   17.581  ?   ?    11.415   0.7701      ?      ? 
1 1 1  -12   28   30 o   17.431   0.6873  308.776   23.958   0.0000   0.0000  308.776   23.958  ?   ?    17.431   0.6873      ?      ? 
1 1 1  -12   28   31 o   3.5022   1.5935 -10.0048   24.476 -10.0048   24.476   0.0000   0.0000   3.5022   1.5935  ?   ?       ?      ? 
1 1 1  -12   28   32 o   23.624   1.0299  583.244   48.660  583.244   48.660   0.0000   0.0000   23.624   1.0299  ?   ?       ?      ? 
1 1 1  -12   28   33 o   17.351   1.0850  318.876   37.654  318.876   37.654   0.0000   0.0000   17.351   1.0850  ?   ?       ?      ? 
1 1 1  -12   28   34 o   16.457   0.6356  269.134   19.244  320.650   36.126  248.723   22.739   17.379   1.0394   15.535   0.7319 1.843547 1.271183 
1 1 1  -12   28   35 o   11.559   0.7353  132.187   15.137  166.254   30.278  120.836   17.477   12.339   1.2269   10.778   0.8108 1.560846 1.470610 
1 1 1  -12   28   36 o   3.9458   1.0958  -0.6484   12.121   38.930   25.003 -12.8083   13.859   5.5271   1.8857   2.3646   1.1168 3.162491 2.191612 
1 1 1  -12   28   37 f   9.1075   0.8042   77.696   11.950  117.884   28.069   68.799   13.207   10.127   1.3858   8.0875   0.8165 2.039875 1.608432 
1 1 1  -12   28   38 o   8.3726   1.0283   90.926   12.227   71.454   28.346   95.378   13.553   7.1917   1.9304   9.5535   0.7093 -2.361790 2.056556 
1 1 1  -12   29    1 o   13.183   0.5988  173.854   14.727  179.114   26.208  171.426   17.804   13.308   0.9846   13.058   0.6818 0.2506685 1.197630 
1 1 1  -12   29    2 o   13.588   0.6959  187.764   18.800  203.351   26.023  170.747   27.191   14.191   0.9169   12.984   1.0471 1.206442 1.391762 
1 1 1  -12   29    3 o   8.4722   0.8467   83.601   11.611   95.161   13.791   55.449   21.521   9.7266   0.7089   7.2179   1.5379 2.508699 1.693422 
1 1 1  -12   29    4 o   14.575   0.5875  204.161   15.772  189.951   18.647  239.885   29.565   13.745   0.6783   15.405   0.9595 -1.660151 1.175074 
1 1 1  -12   29    5 o   5.3294   0.9555   29.654   9.3329   29.574   10.857   29.882   18.268   5.3124   1.0590   5.3463   1.5908 -0.3383446E-01 1.911005 
1 1 1  -12   29    6 o   25.986   0.6315  695.437   29.901  716.672   35.896  647.302   54.043   26.699   0.6722   25.272   1.0692 1.427704 1.263003 
1 1 1  -12   29    7 o   8.8803   0.6385   78.676   10.524   77.112   12.649   82.195   18.969   8.7541   0.7224   9.0066   1.0531 -0.2525234 1.277048 
1 1 1  -12   29    8 o   22.417   0.4668  506.491   20.870  528.137   28.859  482.759   30.217   22.926   0.6294   21.909   0.6896 1.017557 0.9336578 
1 1 1  -12   29    9 o   34.238   0.5305  1181.93   36.273  1214.28   50.375  1147.09   52.274   34.733   0.7252   33.743   0.7746 0.9900589 1.061069 
1 1 1  -12   29   10 o   23.571   0.4674  557.904   21.995  546.445   30.064  571.099   32.262   23.314   0.6448   23.828   0.6770 -0.5136299 0.9348986 
1 1 1  -12   29   11 o   6.3274   0.6546   37.701   7.7788   28.298   9.5695   56.016   13.355   5.2095   0.9536   7.4452   0.8969 -2.235638 1.309127 
1 1 1  -12   29   12 o   7.3836   0.5936   55.177   8.5481   55.720   10.969   54.338   13.641   7.4378   0.7374   7.3294   0.9306 0.1083231 1.187292 
1 1 1  -12   29   13 o   10.931   0.5145  119.717   11.144  116.025   14.688  124.728   17.108   10.738   0.6839   11.124   0.7690 -0.3863335 1.029097 
1 1 1  -12   29   14 o   21.764   0.4815  475.369   20.921  455.645   28.567  498.186   30.725   21.280   0.6712   22.247   0.6905 -0.9672546 0.9630008 
1 1 1  -12   29   15 o   29.265   0.5156  861.964   30.143  840.589   41.493  885.852   43.863   28.885   0.7182   29.645   0.7398 -0.7607517 1.031103 
1 1 1  -12   29   16 o   12.585   0.6283  156.374   15.420  177.692   25.336  143.833   19.433   13.238   0.9570   11.933   0.8143 1.304991 1.256526 
1 1 1  -12   29   17 o   22.452   0.4897  506.916   21.966  487.987   30.205  528.165   32.002   22.009   0.6862   22.894   0.6989 -0.8850136 0.9794478 
1 1 1  -12   29   18 o   15.930   0.4964  255.830   15.765  256.491   21.464  255.055   23.231   15.957   0.6725   15.902   0.7304 0.5507851E-01 0.9928942 
1 1 1  -12   29   19 o   12.627   0.6420  168.503   14.766  180.064   17.930  144.139   26.029   13.368   0.6706   11.885   1.0950 1.482443 1.284037 
1 1 1  -12   29   20 o   6.9107   0.8388   51.236   10.593   54.453   13.140   45.267   17.900   7.3267   0.8967   6.4946   1.4178 0.8320985 1.677612 
1 1 1  -12   29   21 o   11.562   0.6133  130.484   13.633  118.375   16.779  154.009   23.388   10.818   0.7755   12.305   0.9503 -1.486504 1.226579 
1 1 1  -12   29   22 o   22.908   0.6528  559.082   27.398  605.166   33.570  467.147   47.414   24.479   0.6857   21.337   1.1111 3.141689 1.305614 
1 1 1  -12   29   23 o   5.0602   0.9538   28.810   10.096   35.538   12.908   18.213   16.201   5.7766   1.1576   4.3439   1.5163 1.432650 1.907656 
1 1 1  -12   29   24 o   23.342   0.6265  576.898   27.229  623.208   33.784  491.049   45.998   24.822   0.6805   21.861   1.0520 2.960516 1.252948 
1 1 1  -12   29   25 o   19.360   0.6751  383.828   26.125  402.071   37.158  365.995   36.738   19.824   0.9372   18.897   0.9720 0.9264164 1.350275 
1 1 1  -12   29   26 f   3.6463   0.9603   7.4089   11.273 -19.6152   19.233   21.551   13.913   2.7891   1.3168   4.5035   1.3982 -1.714392 1.920641 
1 1 1  -12   29   27 o   9.6078   1.0636   95.623   20.437   0.0000   0.0000   95.623   20.437  ?   ?    9.6078   1.0636      ?      ? 
1 1 1  -12   29   28 o   8.1661   1.1417   69.609   18.647   0.0000   0.0000   69.609   18.647  ?   ?    8.1661   1.1417      ?      ? 
1 1 1  -12   29   29 o   3.0968   1.2711   4.3951   12.606   0.0000   0.0000   4.3951   12.606  ?   ?    3.0968   1.2711      ?      ? 
1 1 1  -12   29   30 o   15.902   0.7459  254.780   23.203  344.060   36.598  194.779   30.003   18.179   1.0066   13.625   1.1010 4.553654 1.491799 
1 1 1  -12   29   31 o   11.189   0.8262  124.938   17.914  176.159   29.794   95.937   22.418   12.883   1.1563   9.4956   1.1805 3.387197 1.652455 
1 1 1  -12   29   32 o   4.0436   1.1426   6.0472   13.569   29.847   24.648  -4.3019   16.253   5.1344   1.8618   2.9528   1.3252 2.181537 2.285281 
1 1 1  -12   29   33 o   10.552   0.7916  107.806   15.708  157.635   28.914   86.942   18.710   12.059   1.1989   9.0459   1.0342 3.013195 1.583259 
1 1 1  -12   29   34 o   4.3237   1.2674   14.195   18.161   20.306   24.884   7.2300   26.566   4.5651   1.8171   4.0823   1.7674 0.4827790 2.534834 
1 1 1  -12   29   35 o   4.2714   1.1406   16.169   11.114   29.567   25.022   12.877   12.405   4.9631   1.8623   3.5797   1.3174 1.383334 2.281157 
1 1 1  -12   29   36 o   9.5097   0.9715  105.385   15.114  102.191   30.136  106.459   17.471   9.0047   1.7363   10.015   0.8722 -1.010089 1.943048 
1 1 1  -12   29   37 o   13.079   0.6534  162.984   14.248  227.075   32.038  147.183   15.908   14.268   1.1227   11.891   0.6689 2.377257 1.306878 
1 1 1  -12   30    1 o   5.4455   0.9210   30.504   9.5742   35.359   16.136   27.866   11.894   5.7592   1.4118   5.1318   1.1831 0.6274090 1.841979 
1 1 1  -12   30    2 o   9.0869   0.7632   83.892   13.847   84.685   19.086   83.011   20.120   9.1367   1.0445   9.0372   1.1132 0.9952164E-01 1.526484 
1 1 1  -12   30    3 o   6.2196   0.8333   40.321   9.5184   40.695   11.616   39.559   16.605   6.3441   0.9155   6.0952   1.3926 0.2489371 1.666586 
1 1 1  -12   30    4 o   26.806   0.5941  703.391   30.066  662.392   36.417  791.164   53.284   25.651   0.7098   27.960   0.9529 -2.308376 1.188216 
1 1 1  -12   30    5 o   22.751   0.6035  531.696   25.243  546.705   30.485  498.956   45.026   23.316   0.6537   22.186   1.0147 1.129444 1.207077 
1 1 1  -12   30    6 o   21.993   0.5887  489.542   23.916  491.837   28.804  484.448   42.911   22.115   0.6512   21.871   0.9810 0.2443542 1.177487 
1 1 1  -12   30    7 o   9.5938   1.2656  108.966   20.851  124.128   24.862   73.015   38.282   11.048   1.1251   8.1392   2.2675 2.909281 2.531255 
1 1 1  -12   30    8 o   28.872   0.4895  838.779   28.235  834.725   38.994  843.247   40.938   28.803   0.6769   28.941   0.7073 -0.1385269 0.9789880 
1 1 1  -12   30    9 o   5.5017   0.7546   32.930   7.7919   37.650   9.9374   25.395   12.555   6.1083   0.8134   4.8950   1.2711 1.213259 1.509109 
1 1 1  -12   30   10 o   15.888   0.4630  252.399   14.665  234.743   19.788  273.915   21.843   15.276   0.6477   16.499   0.6619 -1.223252 0.9260866 
1 1 1  -12   30   11 o   16.098   0.6980  262.889   22.459  263.503   31.259  262.234   32.291   16.121   0.9695   16.074   1.0044 0.4695511E-01 1.395980 
1 1 1  -12   30   12 o   11.846   0.7887  142.943   18.537  120.236   25.676  167.666   26.791   10.850   1.1832   12.842   1.0431 -1.992506 1.577371 
1 1 1  -12   30   13 o   18.083   0.5867  322.042   20.421  361.186   34.659  301.227   25.274   18.881   0.9178   17.284   0.7311 1.597281 1.173419 
1 1 1  -12   30   14 o   8.2563   0.7938   67.216   12.333   76.371   22.030   63.037   14.883   8.6284   1.2766   7.8842   0.9439 0.7442379 1.587634 
1 1 1  -12   30   15 o   20.378   0.5983  415.690   23.426  435.969   39.379  404.582   29.144   20.728   0.9499   20.028   0.7276 0.6999187 1.196546 
1 1 1  -12   30   16 o   9.8660   0.7031   94.186   13.121  113.792   23.447   85.248   15.832   10.557   1.1105   9.1750   0.8628 1.382038 1.406263 
1 1 1  -12   30   17 o   14.655   0.6252  218.438   17.497  215.342   29.369  220.141   21.785   14.543   1.0097   14.766   0.7377 -0.2225676 1.250494 
1 1 1  -12   30   18 o   13.358   0.6183  177.176   16.037  196.568   26.570  166.062   20.115   13.903   0.9556   12.813   0.7849 1.089353 1.236622 
1 1 1  -12   30   19 o   10.396   0.5675  108.545   11.749   98.498   15.782  121.038   17.599   9.8614   0.8002   10.931   0.8050 -1.069381 1.135046 
1 1 1  -12   30   20 o   14.655   0.6403  221.135   18.067  209.050   29.412  228.458   22.896   14.291   1.0290   15.018   0.7623 -0.7268372 1.280598 
1 1 1  -12   30   21 o   25.132   0.6093  635.924   29.785  672.073   48.662  614.269   37.664   25.651   0.9486   24.613   0.7651 1.037357 1.218678 
1 1 1  -12   30   22 o   10.434   0.7427  110.099   14.912  118.547   25.104  105.493   18.537   10.704   1.1726   10.165   0.9118 0.5390177 1.485435 
1 1 1  -12   30   23 f   3.4784   1.0025   3.9098   10.386   13.142   18.580  -0.2855   12.525   4.1221   1.5908   2.8347   1.2204 1.287408 2.005006 
1 1 1  -12   30   24 o   16.597   0.6206  274.926   20.168  314.905   32.757  250.519   25.595   17.521   0.9348   15.674   0.8165 1.846574 1.241176 
1 1 1  -12   30   25 o   7.1687   0.9799   60.417   12.406   43.398   22.296   68.049   14.930   6.1960   1.7320   8.1414   0.9169 -1.945377 1.959724 
1 1 1  -12   30   26 o   9.2593   0.8415   86.700   15.312  109.590   24.467   71.964   19.631   10.227   1.1962   8.2914   1.1838 1.935670 1.682926 
1 1 1  -12   30   27 o   5.4133   1.0457   31.382   10.912   0.0000   0.0000   31.382   10.912  ?   ?    5.4133   1.0457      ?      ? 
1 1 1  -12   30   28 o   4.1423   1.4500   17.274   14.820   0.0000   0.0000   17.274   14.820  ?   ?    4.1423   1.4500      ?      ? 
1 1 1  -12   30   29 o   9.6311   0.7442   95.019   14.335   0.0000   0.0000   95.019   14.335  ?   ?    9.6311   0.7442      ?      ? 
1 1 1  -12   30   30 o   6.4001   1.0469   39.488   10.928   62.463   25.289   34.212   12.118   7.2163   1.7664   5.5839   1.1240 1.632429 2.093729 
1 1 1  -12   30   31 o   5.3291   1.0787   32.586   10.347   30.977   24.796   32.926   11.386   5.1794   1.8691   5.4788   1.0774 -0.2994189 2.157390 
1 1 1  -12   30   32 o   7.6689   1.1079   66.447   15.933   81.132   26.699   58.324   19.856   8.2335   1.6783   7.1043   1.4466 1.129271 2.215708 
1 1 1  -12   30   33 o   3.4606   1.0832  -1.0995   12.815   11.685   25.790  -5.2908   14.767   4.1841   1.7748   2.7370   1.2424 1.447134 2.166413 
1 1 1  -12   30   34 o   4.2195   1.1751   17.750   13.596   16.731   26.217   18.125   15.902   4.3569   1.8148   4.0821   1.4931 0.2747493 2.350123 
1 1 1  -12   30   35 o   2.5413   0.8747 -17.6855   10.901 -15.4805   23.443 -18.2938   12.313   3.0770   1.4531   2.0055   0.9741 1.071507 1.749385 
1 1 1  -12   31    1 o   13.640   0.6031  186.427   15.711  182.525   19.423  193.812   26.724   13.457   0.7217   13.824   0.9666 -0.3666878 1.206274 
1 1 1  -12   31    2 o   17.282   0.5585  304.208   16.737  307.025   19.396  295.991   33.122   17.481   0.5548   17.083   0.9694 0.3985500 1.116958 
1 1 1  -12   31    3 o   20.521   0.5294  406.956   19.217  388.073   22.215  463.095   38.304   19.652   0.5652   21.389   0.8954 -1.737551 1.058858 
1 1 1  -12   31    4 o   21.149   0.5549  453.378   20.201  455.240   23.294  447.730   40.574   21.288   0.5471   21.010   0.9656 0.2774220 1.109818 
1 1 1  -12   31    5 o   29.943   0.6131  920.315   31.304  933.073   36.033  881.052   63.213   30.464   0.5914   29.422   1.0742 1.042114 1.226268 
1 1 1  -12   31    6 o   4.4916   0.7103   22.670   8.5123   42.616   10.624 -13.0843   14.225   6.4945   0.8180   2.4888   1.1614 4.005687 1.420503 
1 1 1  -12   31    7 o   22.504   0.4653  511.066   20.885  532.895   28.916  487.263   30.196   23.014   0.6282   21.993   0.6865 1.020433 0.9305581 
1 1 1  -12   31    8 o   4.5289   0.7822   20.973   7.0005   16.528   9.1128   27.373   10.935   3.9693   1.1065   5.0884   1.1061 -1.119078 1.564478 
1 1 1  -12   31    9 o   11.968   0.4935  143.546   11.771  135.261   15.856  153.719   17.569   11.587   0.6842   12.349   0.7114 -0.7616215 0.9870111 
1 1 1  -12   31   10 o   19.939   0.6090  393.949   22.592  425.148   40.829  380.181   27.123   20.455   0.9980   19.422   0.6983 1.033346 1.218037 
1 1 1  -12   31   11 o   11.642   0.8217  139.031   19.061  131.278   27.660  146.042   26.304   11.319   1.2219   11.966   1.0991 -0.6471176 1.643498 
1 1 1  -12   31   12 o   13.326   0.7423  180.905   19.736  180.484   26.966  181.391   28.962   13.318   1.0124   13.334   1.0860 -0.1611614E-01 1.484684 
1 1 1  -12   31   13 o   32.562   0.7442  1080.81   48.395  1002.94   67.747  1161.95   69.157   31.348   1.0806   33.777   1.0237 -2.428534 1.488499 
1 1 1  -12   31   14 o   26.328   0.7035  705.125   37.027  681.728   51.566  730.028   53.200   25.877   0.9964   26.780   0.9933 -0.9024658 1.406908 
1 1 1  -12   31   15 o   21.103   0.6893  452.731   29.049  441.894   39.835  465.039   42.453   20.841   0.9557   21.365   0.9935 -0.5240707 1.378566 
1 1 1  -12   31   16 o   10.788   0.8554  118.901   18.271  113.403   23.964  126.534   28.235   10.511   1.1400   11.066   1.2757 -0.5558023 1.710890 
1 1 1  -12   31   17 o   8.1905   1.0492   71.254   16.323   70.625   20.776   72.267   26.384   8.2601   1.2576   8.1208   1.6799 0.1393118 2.098459 
1 1 1  -12   31   18 o   13.983   0.6250  193.045   16.870  222.233   28.551  177.389   20.910   14.745   0.9682   13.222   0.7908 1.523679 1.250045 
1 1 1  -12   31   19 o   8.5047   0.8063   69.852   13.247  101.516   22.017   51.886   16.585   9.9254   1.1091   7.0840   1.1706 2.841395 1.612589 
1 1 1  -12   31   20 o   25.611   0.6168  659.315   30.756  709.928   50.303  629.100   38.866   26.335   0.9551   24.886   0.7809 1.449135 1.233652 
1 1 1  -12   31   21 o   5.9448   1.0030   35.544   11.468   52.560   19.578   26.656   14.150   6.9338   1.4580   4.9557   1.3778 1.978062 2.006047 
1 1 1  -12   31   22 o   8.4837   0.8016   75.418   12.974   72.511   21.616   77.054   16.220   8.3041   1.3015   8.6634   0.9361 -0.3592701 1.603208 
1 1 1  -12   31   23 o   7.2389   0.9415   54.037   12.637   63.338   22.205   49.582   15.369   7.5718   1.5191   6.9060   1.1128 0.6658726 1.883073 
1 1 1  -12   31   24 o   6.4258   0.9684   46.318   11.579   39.644   20.216   49.577   14.126   5.9310   1.6461   6.9207   1.0206 -0.9896874 1.936809 
1 1 1  -12   31   25 o   7.4172   0.9024   67.599   10.115   45.339   21.479   73.943   11.466   6.3051   1.6749   8.5294   0.6722 -2.224295 1.804770 
1 1 1  -12   31   26 o   4.5879   1.0375   22.745   9.2963   0.0000   0.0000   22.745   9.2963  ?   ?    4.5879   1.0375      ?      ? 
1 1 1  -12   31   27 o   13.048   0.5942  172.863   15.508   0.0000   0.0000  172.863   15.508  ?   ?    13.048   0.5942      ?      ? 
1 1 1  -12   31   28 o   11.020   0.6433  123.970   14.179   0.0000   0.0000  123.970   14.179  ?   ?    11.020   0.6433      ?      ? 
1 1 1  -12   31   29 o   8.9099   0.8376   82.954   12.267   90.653   26.606   80.875   13.824   8.9786   1.4816   8.8411   0.7818 0.1375036 1.675232 
1 1 1  -12   31   30 o   4.4736   1.0306   23.421   9.7314   10.834   23.959   25.907   10.649   4.1223   1.7274   4.8249   1.1244 -0.7026596 2.061146 
1 1 1  -12   31   31 o   5.3455   1.0099   36.832   10.264   19.084   24.730   40.526   11.282   4.4908   1.8033   6.2002   0.9098 -1.709388 2.019789 
1 1 1  -12   31   32 f   15.030   0.6130  223.126   15.514  268.630   33.454  210.660   17.510   15.743   1.0625   14.317   0.6115 1.426438 1.225920 
1 1 1  -12   31   33 o   4.2765   1.1454   19.164   12.158   22.274   24.658   18.165   13.975   4.5311   1.8072   4.0219   1.4080 0.5091724 2.290890 
1 1 1  -12   31   34 o   3.4949   1.0569   5.6453   11.110   15.451   23.608   2.8554   12.592   4.1146   1.7187   2.8753   1.2304 1.239327 2.113737 
1 1 1  -12   32    1 o   21.724   0.6986  475.865   30.353  475.865   30.353   0.0000   0.0000   21.724   0.6986  ?   ?       ?      ? 
1 1 1  -12   32    2 o   7.3162   0.7050   53.981   10.316   53.981   10.316   0.0000   0.0000   7.3162   0.7050  ?   ?       ?      ? 
1 1 1  -12   32    3 o   12.313   0.5679  152.448   13.986  152.448   13.986   0.0000   0.0000   12.313   0.5679  ?   ?       ?      ? 
1 1 1  -12   32    4 o   14.627   0.5416  215.024   15.845  215.024   15.845   0.0000   0.0000   14.627   0.5416  ?   ?       ?      ? 
1 1 1  -12   32    5 o   16.006   0.5380  257.463   17.222  257.463   17.222   0.0000   0.0000   16.006   0.5380  ?   ?       ?      ? 
1 1 1  -12   32    6 o   23.488   0.5281  542.535   21.853  527.006   25.302  588.133   43.357   22.895   0.5526   24.081   0.9002 -1.185705 1.056273 
1 1 1  -12   32    7 o   3.9164   0.7190   21.254   6.3097   26.723   6.6635 -26.1820   19.623   5.1504   0.6469   2.6825   1.2843 2.467882 1.438049 
1 1 1  -12   32    8 o   14.987   0.5479  215.937   15.105  200.327   17.836  255.537   28.407   14.103   0.6323   15.871   0.8949 -1.768395 1.095787 
1 1 1  -12   32    9 o   5.0924   1.2495   25.432   15.623   20.441   23.779   29.223   20.725   4.8782   1.8184   5.3066   1.7141 -0.4283867 2.498913 
1 1 1  -12   32   10 f   9.4296   1.0076   95.445   18.073   78.938   26.848  109.123   24.439   8.5488   1.6298   10.310   1.1852 -1.761563 2.015160 
1 1 1  -12   32   11 o   7.4526   1.1628   61.301   16.828   53.123   25.138   67.941   22.652   6.9438   1.7965   7.9614   1.4770 -1.017596 2.325674 
1 1 1  -12   32   12 o   6.6367   1.1646   48.089   15.343   46.157   20.804   50.393   22.717   6.4986   1.6092   6.7747   1.6839 -0.2761011 2.329150 
1 1 1  -12   32   13 o   15.269   0.7141  237.311   21.756  221.423   29.609  255.958   32.076   14.717   1.0059   15.820   1.0137 -1.103451 1.428138 
1 1 1  -12   32   14 o   11.062   0.8208  125.536   18.064  120.113   24.150  132.424   27.218   10.804   1.1176   11.319   1.2023 -0.5151358 1.641513 
1 1 1  -12   32   15 o   12.013   0.8047  150.153   19.051  158.355   25.349  139.507   28.880   12.429   1.0198   11.596   1.2452 0.8325844 1.609499 
1 1 1  -12   32   16 o   17.134   0.7102  299.656   24.254  285.758   32.712  316.622   36.145   16.705   0.9791   17.562   1.0290 -0.8574791 1.420414 
1 1 1  -12   32   17 o   5.2945   1.1228   30.413   15.153   48.823   19.052  -1.2797   24.998   6.6863   1.4652   3.9027   1.7018 2.783689 2.245663 
1 1 1  -12   32   18 o   29.561   0.7447  895.975   43.916  833.356   59.612  970.293   64.943   28.442   1.0480   30.681   1.0584 -2.238960 1.489437 
1 1 1  -12   32   19 o   5.2075   1.3139   26.671   16.324   25.433   19.588   29.487   29.538   4.9378   1.6691   5.4771   2.0296 -0.5393052 2.627818 
1 1 1  -12   32   20 o   15.168   0.8180  238.314   23.952  234.211   30.090  245.410   39.571   15.069   0.9984   15.266   1.2960 -0.1974869 1.636014 
1 1 1  -12   32   21 o   16.071   0.5522  238.549   16.190  326.674   31.634  207.276   18.844   17.846   0.8863   14.296   0.6591 3.550476 1.104486 
1 1 1  -12   32   22 o   6.1482   0.9049   38.004   8.8843   45.427   20.443   36.276   9.8645   6.3438   1.6089   5.9525   0.8286 0.3912935 1.809708 
1 1 1  -12   32   23 o   9.9171   0.6814   95.612   11.618  114.207   24.352   90.132   13.220   10.426   1.1678   9.4080   0.7026 1.018209 1.362852 
1 1 1  -12   32   24 o   7.7332   0.7818   57.002   10.026   73.692   22.453   52.846   11.205   8.2841   1.3552   7.1822   0.7800 1.101908 1.563654 
1 1 1  -12   32   25 o   13.284   0.5752  170.957   13.583  205.493   27.104  159.376   15.696   14.051   0.9645   12.517   0.6270 1.533812 1.150409 
1 1 1  -12   32   26 o   7.6280   0.7348   59.776   11.211   0.0000   0.0000   59.776   11.211  ?   ?    7.6280   0.7348      ?      ? 
1 1 1  -12   32   27 o   6.7511   0.8070   47.257   10.896   0.0000   0.0000   47.257   10.896  ?   ?    6.7511   0.8070      ?      ? 
1 1 1  -12   32   28 o   3.4015   1.1135   12.198   8.7323   0.0000   0.0000   12.198   8.7323  ?   ?    3.4015   1.1135      ?      ? 
1 1 1  -12   32   29 o   9.0609   0.7643   84.520   12.010   96.088   24.438   80.836   13.791   9.3019   1.3136   8.8199   0.7818 0.4819403 1.528649 
1 1 1  -12   32   30 o   8.6723   0.8356   76.901   12.089   94.388   26.344   72.237   13.606   9.0451   1.4563   8.2996   0.8197 0.7455702 1.671115 
1 1 1  -12   32   31 o   4.9667   1.0971   27.018   10.062   35.139   24.165   25.315   11.067   5.2369   1.8500   4.6965   1.1798 0.5404205 2.194182 
1 1 1  -12   32   32 o   4.5201   1.1083   18.060   9.4896   40.677   24.233   13.963   10.313   5.4817   1.8565   3.5584   1.2111 1.923343 2.216623 
1 1 1  -12   33    1 o   5.9516   0.9761   36.131   11.619   36.131   11.619   0.0000   0.0000   5.9516   0.9761  ?   ?       ?      ? 
1 1 1  -12   33    2 o   12.135   0.5758  148.288   13.976  148.288   13.976   0.0000   0.0000   12.135   0.5758  ?   ?       ?      ? 
1 1 1  -12   33    3 o   9.1229   0.6128   83.884   11.181   83.884   11.181   0.0000   0.0000   9.1229   0.6128  ?   ?       ?      ? 
1 1 1  -12   33    4 o   11.163   0.5653  125.450   12.621  125.450   12.621   0.0000   0.0000   11.163   0.5653  ?   ?       ?      ? 
1 1 1  -12   33    5 o   20.552   0.5406  425.027   22.221  425.027   22.221   0.0000   0.0000   20.552   0.5406  ?   ?       ?      ? 
1 1 1  -12   33    6 o   23.799   0.5419  566.526   22.376  559.352   25.798  588.313   44.957   23.573   0.5472   24.025   0.9356 -0.4519310 1.083892 
1 1 1  -12   33    7 o   4.5602   0.8245   27.130   7.4988   32.496   8.2189   0.4737   18.319   5.6672   0.7251   3.4532   1.4810 2.214015 1.649037 
1 1 1  -12   33    8 o   12.570   0.7508  162.204   18.810  145.691   26.359  179.338   26.849   11.904   1.1072   13.236   1.0143 -1.332455 1.501530 
1 1 1  -12   33    9 o   15.771   0.7118  254.599   22.447  260.686   32.015  248.713   31.481   15.958   1.0031   15.585   1.0100 0.3732529 1.423505 
1 1 1  -12   33   10 o   10.010   0.9192  104.430   18.331  102.299   26.951  106.265   25.007   9.8956   1.3618   10.124   1.2350 -0.2285242 1.838406 
1 1 1  -12   33   11 o   7.1074   1.1342   57.659   16.610   30.486   24.693   80.114   22.447   5.4396   1.8734   8.7752   1.2790 -3.335619 2.268364 
1 1 1  -12   33   12 o   12.152   0.7952  152.454   19.199  130.681   26.718  175.697   27.605   11.232   1.1894   13.072   1.0559 -1.839665 1.590442 
1 1 1  -12   33   13 f   10.786   0.8402  121.077   17.898  123.878   23.704  117.362   27.298   10.965   1.0809   10.607   1.2867 0.3572865 1.680495 
1 1 1  -12   33   14 o   4.3714   1.1478   16.098   14.161   25.566   17.974   0.6016   22.996   4.9229   1.5969   3.8198   1.6490 1.103174 2.295505 
1 1 1  -12   33   15 o   8.8822   0.9829   85.418   16.634   91.206   21.902   77.531   25.567   9.3678   1.1690   8.3966   1.5805 0.9711914 1.965838 
1 1 1  -12   33   16 o   12.742   0.8148  167.010   20.552  156.161   26.881  182.276   31.886   12.274   1.0950   13.211   1.2068 -0.9366970 1.629583 
1 1 1  -12   33   17 o   16.270   0.7656  269.000   24.480  246.454   31.335  304.310   39.214   15.449   1.0142   17.091   1.1472 -1.642557 1.531183 
1 1 1  -12   33   18 o   28.227   0.7430  821.290   41.809  775.469   56.395  877.208   62.299   27.377   1.0300   29.077   1.0713 -1.700722 1.486085 
1 1 1  -12   33   19 o   6.0886   1.3146   40.846   16.584   38.232   19.994   46.608   29.688   5.8250   1.6443   6.3522   2.0515 -0.5272427 2.629109 
1 1 1  -12   33   20 o   8.0705   1.1678   72.382   17.188   71.866   20.639   73.549   31.045   8.2460   1.2515   7.8951   1.9719 0.3508573 2.335519 
1 1 1  -12   33   21 o   11.245   0.9291  120.839   19.773   89.108   23.867  190.285   35.308   9.1421   1.3053   13.349   1.3225 -4.206405 1.858219 
1 1 1  -12   33   22 f   22.378   0.7254  519.004   32.261  490.780   42.860  555.901   49.004   21.716   0.9868   23.039   1.0635 -1.323277 1.450804 
1 1 1  -12   33   23 o   10.126   0.6950  104.662   13.362  114.897   23.227   99.600   16.337   10.426   1.1139   9.8253   0.8313 0.6008978 1.389905 
1 1 1  -12   33   24 o   3.5283   0.9716   10.066   9.0095   9.2534   17.847   10.344   10.437   3.7329   1.5200   3.3237   1.2106 0.4092112 1.943198 
1 1 1  -12   33   25 o   7.5010   0.7436   58.038   11.156   0.0000   0.0000   58.038   11.156  ?   ?    7.5010   0.7436      ?      ? 
1 1 1  -12   33   26 o   7.1381   0.7736   52.762   11.044   0.0000   0.0000   52.762   11.044  ?   ?    7.1381   0.7736      ?      ? 
1 1 1  -12   33   27 o   10.253   0.6589  108.055   13.511   0.0000   0.0000  108.055   13.511  ?   ?    10.253   0.6589      ?      ? 
1 1 1  -12   33   28 f   4.3903   1.0095   16.612   9.0670   37.014   19.029   10.619   10.313   5.4855   1.6215   3.2952   1.2029 2.190300 2.018964 
1 1 1  -12   33   29 o   2.6342   0.8513  -6.8173   7.3331   7.2663   17.899  -9.6582   8.0388   3.5310   1.4870   1.7374   0.8291 1.793584 1.702582 
1 1 1  -12   33   30 o   6.9382   0.9634   55.224   11.204   59.034   23.029   54.043   12.824   6.7698   1.7025   7.1067   0.9023 -0.3369021 1.926842 
1 1 1  -12   33   31 o   3.5165   0.9597   12.638   8.7788  -4.3942   23.126   15.506   9.4890   3.3447   1.5321   3.6883   1.1563 -0.3436310 1.919462 
1 1 1  -12   34    1 o   12.317   0.5813  153.012   14.320  153.012   14.320   0.0000   0.0000   12.317   0.5813  ?   ?       ?      ? 
1 1 1  -12   34    2 o   9.3381   0.6187   88.052   11.554   88.052   11.554   0.0000   0.0000   9.3381   0.6187  ?   ?       ?      ? 
1 1 1  -12   34    3 o   9.5700   0.5918   92.405   11.328   92.405   11.328   0.0000   0.0000   9.5700   0.5918  ?   ?       ?      ? 
1 1 1  -12   34    4 o   17.303   0.5291  301.542   18.309  301.542   18.309   0.0000   0.0000   17.303   0.5291  ?   ?       ?      ? 
1 1 1  -12   34    5 o   14.824   0.5330  221.350   15.801  221.350   15.801   0.0000   0.0000   14.824   0.5330  ?   ?       ?      ? 
1 1 1  -12   34    6 o   5.5039   0.9124   30.091   8.3679   28.252   9.3665   37.363   18.624   5.1812   0.9384   5.8266   1.5650 -0.6453190 1.824812 
1 1 1  -12   34    7 o   13.372   0.7087  182.862   18.884  191.409   28.149  175.868   25.464   13.644   1.0315   13.099   0.9720 0.5455275 1.417346 
1 1 1  -12   34    8 o   15.391   0.7167  243.581   22.040  231.435   31.135  255.779   31.203   14.996   1.0381   15.786   0.9883 -0.7899113 1.433332 
1 1 1  -12   34    9 o   13.438   0.7539  186.114   20.239  174.396   28.200  198.562   29.064   12.995   1.0850   13.881   1.0469 -0.8863430 1.507724 
1 1 1  -12   34   10 o   4.5523   1.2249   17.716   15.392   16.999   22.953   18.301   20.748   4.5708   1.7670   4.5337   1.6969 0.3706551E-01 2.449797 
1 1 1  -12   34   11 o   17.388   0.7258  312.525   25.189  296.091   36.074  328.161   35.188   16.920   1.0660   17.856   0.9853 -0.9358482 1.451622 
1 1 1  -12   34   12 f   7.8201   1.1730   68.716   17.726   64.559   26.177   72.237   24.090   7.5453   1.7659   8.0949   1.5443 -0.5495110 2.345927 
1 1 1  -12   34   13 o   5.9456   1.1756   37.253   15.068   22.216   19.833   57.783   23.175   4.7190   1.6750   7.1721   1.6500 -2.453029 2.351188 
1 1 1  -12   34   14 o   19.670   0.7003  397.682   27.490  365.440   37.646  434.517   40.238   18.813   1.0005   20.527   0.9801 -1.714199 1.400610 
1 1 1  -12   34   15 o   7.1656   1.1107   50.821   16.135   26.710   20.248   92.773   26.709   5.0159   1.6970   9.3153   1.4336 -4.299417 2.221500 
1 1 1  -12   34   16 o   15.760   0.7721  256.554   23.983  246.162   31.114  271.768   37.646   15.416   1.0091   16.103   1.1689 -0.6871433 1.544249 
1 1 1  -12   34   17 o   20.739   0.7339  447.905   30.055  452.054   39.635  442.291   46.103   20.918   0.9474   20.560   1.1212 0.3586483 1.467874 
1 1 1  -12   34   18 o   6.4431   1.1969   34.804   16.515   11.295   19.705   90.307   30.277   4.0232   1.6117   8.8630   1.7700 -4.839794 2.393865 
1 1 1  -12   34   19 o   8.5077   1.1286   80.890   17.691   80.458   21.691   81.749   30.575   8.6931   1.2476   8.3223   1.8811 0.3707294 2.257251 
1 1 1  -12   34   20 o   17.963   0.7489  335.602   26.498  320.503   34.307  357.930   41.719   17.530   0.9785   18.396   1.1339 -0.8659821 1.497726 
1 1 1  -12   34   21 o   13.568   0.8026  196.133   21.192  196.763   27.118  195.146   33.966   13.695   0.9901   13.442   1.2634 0.2528505 1.605164 
1 1 1  -12   34   22 o   17.946   0.7315  340.485   26.020  335.671   34.500  346.836   39.626   17.864   0.9656   18.028   1.0990 -0.1638565 1.462982 
1 1 1  -12   34   23 o   5.7510   1.2456   40.311   15.560   41.857   19.875   37.863   25.008   5.9220   1.6277   5.5800   1.8860 0.3419342 2.491281 
1 1 1  -12   34   24 o   3.5626   1.0962   2.8002   14.351   5.6138   18.027  -2.0687   23.715   3.5247   1.4888   3.6004   1.6093 -0.7563519E-01 2.192333 
1 1 1  -12   34   25 o   6.6222   1.0385   46.966   13.755   0.0000   0.0000   46.966   13.755  ?   ?    6.6222   1.0385      ?      ? 
1 1 1  -12   34   26 o   2.7677   1.0088   7.1275   7.2491   0.0000   0.0000   7.1275   7.2491  ?   ?    2.7677   1.0088      ?      ? 
1 1 1  -12   34   27 o   3.9148   1.0856   17.280   8.7960   0.0000   0.0000   17.280   8.7960  ?   ?    3.9148   1.0856      ?      ? 
1 1 1  -12   34   28 o   5.2819   0.9466   35.392   9.0125   25.614   20.581   37.712   10.025   4.6015   1.6963   5.9624   0.8407 -1.360948 1.893200 
1 1 1  -12   34   29 o   5.3853   1.0021   32.477   9.3648   41.463   20.857   30.208   10.481   5.6030   1.7072   5.1676   1.0499 0.4354062 2.004180 
1 1 1  -12   35    1 o   3.2474   1.0703   10.541   8.0629   10.541   8.0629   0.0000   0.0000   3.2474   1.0703  ?   ?       ?      ? 
1 1 1  -12   35    2 o   10.654   0.6161  114.869   13.128  114.869   13.128   0.0000   0.0000   10.654   0.6161  ?   ?       ?      ? 
1 1 1  -12   35    3 o   6.8937   0.7670   48.403   10.575   48.403   10.575   0.0000   0.0000   6.8937   0.7670  ?   ?       ?      ? 
1 1 1  -12   35    4 o   2.2697   0.9901  -1.2716   8.4692  -1.2716   8.4692   0.0000   0.0000   2.2697   0.9901  ?   ?       ?      ? 
1 1 1  -12   35    5 o   7.2486   0.8332   59.508   10.397   65.300   12.519   46.625   18.668   8.0035   0.7821   6.4936   1.4715 1.509905 1.666400 
1 1 1  -12   35    6 o   9.8853   0.8653   99.975   15.853  150.979   24.710   64.293   20.668   12.087   1.0221   7.6834   1.3964 4.403819 1.730518 
1 1 1  -12   35    7 o   4.1216   1.0949   12.546   12.346   23.588   19.479   5.1313   15.962   4.7947   1.6632   3.4486   1.4245 1.346093 2.189877 
1 1 1  -12   35    8 f   14.980   0.7225  232.138   21.631  240.861   30.531  223.348   30.650   15.273   0.9995   14.686   1.0435 0.5865498 1.444960 
1 1 1  -12   35    9 f   16.523   0.7037  281.967   23.255  278.358   32.789  285.618   32.986   16.415   0.9988   16.631   0.9917 -0.2164440 1.407490 
1 1 1  -12   35   10 o   5.6461   1.1657   33.407   15.770   57.621   22.458   9.8554   22.149   7.1620   1.6073   4.1302   1.6889 3.031807 2.331475 
1 1 1  -12   35   11 o   12.378   0.8128  159.855   20.060  178.324   29.119  143.174   27.673   13.074   1.1137   11.683   1.1843 1.390860 1.625698 
1 1 1  -12   35   12 o   3.9861   1.1638   8.1086   15.068   10.671   21.679   5.7140   20.958   4.1283   1.6775   3.8440   1.6135 0.2843149 2.327520 
1 1 1  -12   35   13 o   7.6059   1.0637   63.976   15.544   59.465   20.848   69.623   23.324   7.3124   1.4764   7.8994   1.5316 -0.5870199 2.127324 
1 1 1  -12   35   14 o   10.945   0.8651  124.634   18.729  112.957   24.380  141.446   29.254   10.352   1.1775   11.537   1.2678 -1.185164 1.730269 
1 1 1  -12   35   15 o   5.2594   1.2849   27.512   15.719   20.643   19.160   41.656   27.493   4.5375   1.6421   5.9814   1.9767 -1.443906 2.569824 
1 1 1  -12   35   16 o   15.502   0.7660  250.614   23.329  242.788   30.103  262.379   36.913   15.266   0.9860   15.739   1.1726 -0.4735661 1.532057 
1 1 1  -12   35   17 o   11.407   0.9038  136.965   20.042  127.721   25.201  152.873   33.061   10.972   1.1484   11.842   1.3958 -0.8705416 1.807574 
1 1 1  -12   35   18 o   10.105   1.0725  121.963   18.868  136.033   23.228   94.672   32.350   11.363   1.0220   8.8473   1.8859 2.516246 2.145033 
1 1 1  -12   35   19 o   6.6294   1.2749   53.665   16.605   54.135   19.918   52.595   30.067   6.8394   1.4976   6.4194   2.0636 0.4200282 2.549773 
1 1 1  -12   35   20 o   10.512   0.8712  115.728   17.919   99.516   22.645  142.880   29.306   9.5990   1.1795   11.425   1.2826 -1.825840 1.742482 
1 1 1  -12   35   21 f   11.051   0.8754  133.859   18.869  136.390   24.377  130.076   29.802   11.293   1.0793   10.809   1.3786 0.4840374 1.750868 
1 1 1  -12   35   22 o   10.496   0.8838  117.416   18.251   94.661   23.694  150.611   28.618   9.2608   1.2793   11.732   1.2197 -2.470766 1.767548 
1 1 1  -12   35   23 o   7.3150   1.1610   65.218   16.291   65.394   20.925   64.947   25.959   7.4729   1.4524   7.1571   1.8118 0.3157878 2.322073 
1 1 1  -12   35   24 o   3.9579   1.6918   9.4163   23.758   0.0000   0.0000   9.4163   23.758  ?   ?    3.9579   1.6918      ?      ? 
1 1 1  -12   35   25 f   6.3270   1.9199   54.065   26.418   0.0000   0.0000   54.065   26.418  ?   ?    6.3270   1.9199      ?      ? 
1 1 1  -12   35   26 o   8.8652   1.6795   99.327   28.688   0.0000   0.0000   99.327   28.688  ?   ?    8.8652   1.6795      ?      ? 
1 1 1  -12   36    1 o   13.070   0.6031  173.119   15.765  173.119   15.765   0.0000   0.0000   13.070   0.6031  ?   ?       ?      ? 
1 1 1  -12   36    2 o   5.0617   0.9779   27.334   9.5416   27.334   9.5416   0.0000   0.0000   5.0617   0.9779  ?   ?       ?      ? 
1 1 1  -12   36    3 o   16.072   0.5458  261.155   17.545  261.155   17.545   0.0000   0.0000   16.072   0.5458  ?   ?       ?      ? 
1 1 1  -12   36    4 o   3.6363   1.1051   13.970   8.7477   13.970   8.7477   0.0000   0.0000   3.6363   1.1051  ?   ?       ?      ? 
1 1 1  -12   36    5 o   13.222   0.7136  178.501   18.715  210.331   28.625  154.736   24.734   14.236   1.0054   12.207   1.0131 2.028988 1.427261 
1 1 1  -12   36    6 o   4.7009   1.0807   23.872   12.452   9.9907   19.715   33.083   16.060   3.9607   1.6032   5.4411   1.4497 -1.480401 2.161421 
1 1 1  -12   36    7 o   16.098   0.7126  269.073   22.934  278.889   32.946  259.844   31.944   16.384   1.0055   15.812   1.0101 0.5720615 1.425236 
1 1 1  -12   36    8 o   12.260   0.7738  157.713   18.926  168.250   26.573  146.865   26.963   12.701   1.0461   11.820   1.1406 0.8805408 1.547685 
1 1 1  -12   36    9 o   13.329   0.7504  185.831   19.993  180.517   28.434  191.026   28.116   13.129   1.0829   13.530   1.0391 -0.4010077 1.500790 
1 1 1  -12   36   10 o   6.0235   1.1143   42.626   14.686   60.685   19.863   20.853   21.810   7.4014   1.3930   4.6456   1.7396 2.755840 2.228566 
1 1 1  -12   36   11 o   17.632   0.7317  324.463   25.735  357.947   37.244  293.866   35.602   18.522   1.0054   16.741   1.0633 1.780848 1.463368 
1 1 1  -12   36   12 f   4.2904   1.1920   15.243   14.979   17.999   21.583   12.682   20.806   4.4523   1.7156   4.1286   1.6554 0.3236456 2.383987 
1 1 1  -12   36   13 o   4.8332   1.2830   22.799   16.663   17.295   21.776   30.575   25.883   4.4052   1.7160   5.2612   1.9079 -0.8559771 2.566080 
1 1 1  -12   36   14 o   7.6844   1.1810   66.741   17.007   59.889   21.028   79.698   28.916   7.2272   1.5038   8.1416   1.8214 -0.9143224 2.361940 
1 1 1  -12   36   15 f   4.0540   1.1601   12.884   14.193   16.764   16.841   3.3781   26.364   4.1200   1.5314   3.9880   1.7431 0.1320150 2.320274 
1 1 1  -12   36   16 o   4.2747   1.2075   16.047   15.106   19.653   17.863   6.9955   28.302   4.3387   1.5832   4.2106   1.8236 0.1280775 2.414958 
1 1 1  -12   36   17 o   11.528   0.9346  149.628   20.047  157.139   24.772  135.375   34.124   12.174   1.0174   10.881   1.5680 1.292165 1.869170 
1 1 1  -12   36   18 o   4.8823   1.2069   10.655   15.242  -8.0172   17.894   60.021   29.096   2.9448   1.3485   6.8198   2.0020 -3.874948 2.413802 
1 1 1  -12   36   19 o   7.8994   1.1142   74.411   16.777   78.912   21.537   67.464   26.754   8.4565   1.2734   7.3424   1.8288 1.114085 2.228456 
1 1 1  -12   36   20 o   7.3427   1.1390   63.800   15.949   58.353   20.333   72.511   25.714   7.0220   1.4937   7.6633   1.7199 -0.6412649 2.278000 
1 1 1  -12   36   21 o   6.1777   1.2252   46.015   15.448   37.044   19.476   61.237   25.369   5.4598   1.6466   6.8956   1.8148 -1.435749 2.450463 
1 1 1  -12   36   22 o   4.9585   1.2374   28.314   14.895   21.362   18.641   40.590   24.772   4.3575   1.6129   5.5595   1.8771 -1.201959 2.474813 
1 1 1  -12   36   23 f   4.0289   1.1512   15.286   14.552   20.696   18.018   5.1394   24.676   4.2684   1.5845   3.7893   1.6704 0.4790900 2.302397 
1 1 1  -12   36   24 o   4.8367   1.8354   29.911   24.463   0.0000   0.0000   29.911   24.463  ?   ?    4.8367   1.8354      ?      ? 
1 1 1  -12   37    1 o   5.9036   0.8727   36.100   10.304   36.100   10.304   0.0000   0.0000   5.9036   0.8727  ?   ?       ?      ? 
1 1 1  -12   37    2 o   11.590   0.6028  136.610   13.973  136.610   13.973   0.0000   0.0000   11.590   0.6028  ?   ?       ?      ? 
1 1 1  -12   37    3 o   5.0361   0.9149   27.083   8.8761   27.083   8.8761   0.0000   0.0000   5.0361   0.9149  ?   ?       ?      ? 
1 1 1  -12   37    4 o   6.0788   0.8631   43.130   9.3914   47.649   11.284   32.946   16.940   6.7923   0.8307   5.3653   1.5132 1.426999 1.726189 
1 1 1  -12   37    5 o   6.3053   1.0673   44.560   13.093   52.222   20.764   39.502   16.871   6.7220   1.5724   5.8885   1.4436 0.8334751 2.134628 
1 1 1  -12   37    6 o   14.769   0.7079  228.269   20.805  235.736   31.191  222.284   27.925   14.956   1.0428   14.582   0.9575 0.3744602 1.415705 
1 1 1  -12   37    7 o   5.3495   1.1401   32.656   14.239   47.972   19.838   16.377   20.452   6.4247   1.5596   4.2743   1.6635 2.150458 2.280274 
1 1 1  -12   37    8 o   14.259   0.7407  215.339   21.098  205.219   29.974  225.276   29.701   13.904   1.0779   14.615   1.0161 -0.7108459 1.481342 
1 1 1  -12   37    9 o   10.212   0.8654  113.652   17.490  128.404   24.402   98.067   25.081   10.966   1.1126   9.4584   1.3259 1.507837 1.730826 
1 1 1  -12   37   10 o   8.3845   1.0023   80.423   16.045   91.786   21.800   66.991   23.701   9.2256   1.1815   7.5434   1.6194 1.682147 2.004602 
1 1 1  -12   37   11 o   6.4492   1.2538   50.762   16.854   42.078   23.666   59.698   24.008   5.8634   1.8241   7.0350   1.7206 -1.171557 2.507523 
1 1 1  -12   37   12 o   9.0282   1.0888   91.889   18.986   73.606   25.257  115.642   28.789   7.8755   1.6561   10.181   1.4139 -2.305370 2.177516 
1 1 1  -12   37   13 o   10.152   0.9828  113.570   19.840  102.696   26.419  127.635   30.046   9.6119   1.3743   10.691   1.4052 -1.079366 1.965513 
1 1 1  -12   37   14 f   3.6957   1.1303   4.2428   14.167   2.9021   16.885   7.4309   26.037   3.3086   1.4206   4.0828   1.7586 -0.7741706 2.260699 
1 1 1  -12   37   15 o   8.7681   1.0510   84.177   17.611   70.491   22.013  108.516   29.354   7.7975   1.4653   9.7387   1.5071 -1.941196 2.102022 
1 1 1  -12   37   16 o   4.2154   1.1929   10.028   14.794  -0.6625   17.890   33.151   26.311   3.2061   1.4174   5.2246   1.9192 -2.018460 2.385854 
1 1 1  -12   37   17 o   9.2666   0.9859   94.791   17.852   83.942   22.526  113.110   29.271   8.6493   1.3022   9.8839   1.4807 -1.234606 1.971858 
1 1 1  -12   37   18 o   4.4089   1.1900   21.165   14.433   21.285   18.648   20.985   22.794   4.3648   1.6136   4.4529   1.7496 -0.8814859E-01 2.380097 
1 1 1  -12   37   19 o   6.2020   1.0254   51.804   15.198   79.033   19.407   8.6337   24.437   8.4637   1.1465   3.9402   1.7005 4.523434 2.050863 
1 1 1  -12   37   20 o   4.1628   1.1305   18.292   13.983   26.471   17.541   4.0329   23.161   4.6569   1.5795   3.6687   1.6177 0.9881845 2.260959 
1 1 1  -12   37   21 o   6.3152   1.0818   55.650   15.655   77.250   19.799   19.619   25.572   8.2697   1.1971   4.3608   1.8024 3.908908 2.163679 
1 1 1  -12   38    1 o   2.0217   0.9216  -4.4601   8.2350  -4.4601   8.2350   0.0000   0.0000   2.0217   0.9216  ?   ?       ?      ? 
1 1 1  -12   38    2 o   9.8786   0.6319   99.885   12.485   99.885   12.485   0.0000   0.0000   9.8786   0.6319  ?   ?       ?      ? 
1 1 1  -12   38    3 o   3.8461   1.2685   15.952   11.324   15.952   11.324   0.0000   0.0000   3.8461   1.2685  ?   ?       ?      ? 
1 1 1  -12   38    4 o   3.5833   1.0697   4.2041   11.929   14.459   22.628   0.2569   14.039   4.2253   1.7150   2.9414   1.2791 1.283866 2.139439 
1 1 1  -12   38    5 o   15.964   0.7872  259.772   24.314  331.757   41.296  221.578   30.080   17.503   1.1797   14.426   1.0426 3.077258 1.574373 
1 1 1  -12   38    6 o   10.153   0.9616  100.126   18.235  164.623   33.820   73.691   21.652   12.142   1.3927   8.1634   1.3261 3.978365 1.923109 
1 1 1  -12   38    7 f   20.208   0.7094  433.168   28.664  444.782   41.175  422.247   39.929   20.468   1.0058   19.949   1.0008 0.5194759 1.418889 
1 1 1  -12   38    8 o   3.3110   1.0207   1.2107   12.706   1.2511   17.670   1.1675   18.282   3.2892   1.4327   3.3328   1.4543 -0.4358602E-01 2.041432 
1 1 1  -12   38    9 f   10.069   0.8626  111.450   17.241  124.620   24.224   97.930   24.543   10.738   1.1280   9.4004   1.3054 1.337604 1.725253 
1 1 1  -12   38   10 o   11.043   0.8682  134.230   19.003  136.140   25.421  131.810   28.611   11.205   1.1343   10.881   1.3147 0.3238935 1.736421 
1 1 1  -12   38   11 o   4.7620   1.2253   26.312   14.992   29.166   18.425   20.719   25.792   4.9420   1.6175   4.5820   1.8410 0.3599458 2.450621 
1 1 1  -12   38   12 o   8.7688   1.1593   92.652   19.476   89.080   26.028   97.196   29.357   8.6418   1.5635   8.8958   1.7122 -0.2539768 2.318671 
1 1 1  -12   38   13 o   10.919   0.9690  132.416   20.842  106.435   27.336  168.485   32.209   9.6217   1.4205   12.217   1.3182 -2.594969 1.937943 
1 1 1  -12   38   14 o   6.6797   1.3061   56.496   17.875   46.453   23.097   71.494   28.226   5.9937   1.7899   7.3658   1.9026 -1.372019 2.612220 
1 1 1  -12   38   15 o   11.796   0.9115  159.714   20.561  168.155   26.184  146.137   33.207   12.437   1.0527   11.156   1.4883 1.280901 1.822950 
1 1 1  -12   38   16 o   8.3670   1.0978   86.098   17.155   90.781   21.740   78.369   27.928   9.0002   1.2078   7.7339   1.8335 1.266346 2.195529 
1 1 1  -12   38   17 o   3.8494   1.0483   11.192   13.486   28.068   17.306 -14.9031   21.520   4.7524   1.5682   2.9465   1.3917 1.805900 2.096665 
1 1 1  -12   38   18 o   13.251   0.7981  192.967   20.981  169.056   27.686  225.222   32.155   12.307   1.1248   14.195   1.1326 -1.887790 1.596220 
1 1 1  -12   39    1 o   3.3029   1.1184   11.516   8.7938   11.516   8.7938   0.0000   0.0000   3.3029   1.1184  ?   ?       ?      ? 
1 1 1  -12   39    2 o   5.7621   0.8057   34.803   9.2853   34.803   9.2853   0.0000   0.0000   5.7621   0.8057  ?   ?       ?      ? 
1 1 1  -12   39    3 o   9.0095   1.6186   98.354   28.094   98.354   28.094   0.0000   0.0000   9.0095   1.6186  ?   ?       ?      ? 
1 1 1  -12   39    4 o   5.7220   1.1255   42.901   13.724   28.197   24.035   50.014   16.717   4.8688   1.8256   6.5753   1.3171 -1.706558 2.251095 
1 1 1  -12   39    5 o   8.2859   1.1878   78.921   17.177   96.738   34.032   72.830   19.898   8.4864   2.0320   8.0854   1.2305 0.4009390 2.375541 
1 1 1  -12   39    6 o   15.898   0.8326  277.463   25.770  287.820   41.620  271.024   32.817   15.967   1.3033   15.830   1.0366 0.1370726 1.665263 
1 1 1  -12   39    7 o   4.0006   1.1711   12.854   15.341   2.5822   26.416   18.082   18.845   3.8331   1.7069   4.1682   1.6039 -0.3350894 2.342252 
1 1 1  -12   39    8 o   4.3027   1.2390   17.560   16.469   17.781   26.649   17.424   20.949   4.4083   1.8324   4.1972   1.6683 0.2110858 2.478095 
1 1 1  -12   39    9 o   5.8959   1.3656   46.794   18.571   49.860   26.798   43.961   25.761   6.0601   1.9482   5.7317   1.9143 0.3283882 2.731286 
1 1 1  -12   39   10 o   4.7113   1.2935   23.931   18.588   6.5359   27.019   39.562   25.612   3.9687   1.7488   5.4539   1.9063 -1.485191 2.586928 
1 1 1  -12   39   11 o   6.5233   1.3034   57.357   19.225   82.030   27.240   32.871   27.137   7.9906   1.7527   5.0559   1.9297 2.934643 2.606852 
1 1 1  -12   39   12 o   4.8626   1.2824   26.322   17.368   11.040   22.817   47.372   26.780   3.9095   1.6642   5.8157   1.9517 -1.906228 2.564887 
1 1 1  -12   39   13 o   6.8568   1.1950   65.729   18.572   91.294   24.403   30.544   28.629   8.8185   1.3836   4.8950   1.9488 3.923475 2.390053 
1 1 1  -12   39   14 o   4.1595   1.1856   14.973   16.789   31.106   21.986  -7.5923   26.002   4.8960   1.7608   3.4231   1.5881 1.472954 2.371232 
1 1 1  -12   40    1 o   3.7234   1.0978   15.804   8.7322   15.804   8.7322   0.0000   0.0000   3.7234   1.0978  ?   ?       ?      ? 
1 1 1  -12   40    2 o   10.970   1.2569  137.708   27.578  137.708   27.578   0.0000   0.0000   10.970   1.2569  ?   ?       ?      ? 
1 1 1  -12   40    3 o   5.7903   1.9104   46.927   25.683   46.927   25.683   0.0000   0.0000   5.7903   1.9104  ?   ?       ?      ? 
1 1 1  -12   40    4 o   8.4658   0.9958   80.580   16.014  104.970   27.325   67.821   19.764   9.3738   1.4575   7.5579   1.3574 1.815837 1.991678 
1 1 1  -12   40    5 o   3.6885   1.1130   9.4503   13.026   7.0658   26.881   10.182   14.892   3.9151   1.7338   3.4620   1.3961 0.4531379 2.225986 
1 1 1  -12   40    6 o   3.9553   1.2111   8.9148   16.077   20.968   30.046   4.0798   19.030   4.5137   1.9152   3.3969   1.4830 1.116804 2.422193 
1 1 1  -11    0    1 o   30.960   0.7323  963.451   45.149  1041.60   64.612  888.883   63.116   32.196   1.0056   29.725   1.0648 -0.000000 0.000000 
1 1 1  -11    0    2 o   25.945   0.6883  678.075   35.553  648.321   50.752  706.745   49.820   25.379   1.0035   26.512   0.9423 -0.000000 0.000000 
1 1 1  -11    0    3 o   16.111   0.6355  262.459   20.322  256.791   28.903  268.000   28.578   15.934   0.9138   16.287   0.8832 -0.000000 0.000000 
1 1 1  -11    0    4 o   20.472   0.6402  423.307   26.024  394.001   37.187  451.433   36.431   19.765   0.9457   21.180   0.8633 -0.000000 0.000000 
1 1 1  -11    0    5 o   32.359   0.7217  1052.24   46.595  1049.75   66.380  1054.66   65.423   32.319   1.0293   32.398   1.0119 -0.000000 0.000000 
1 1 1  -11    0    6 o   41.316   0.8103  1714.75   66.809  1787.82   95.089  1643.51   93.886   42.190   1.1287   40.442   1.1629 -0.000000 0.000000 
1 1 1  -11    0    7 o   52.137   0.9386  2732.17   97.711  2692.79  138.891  2770.75  137.489   51.761   1.3437   52.512   1.3110 -0.000000 0.000000 
1 1 1  -11    0    8 o   45.199   0.8471  2052.11   76.444  2054.79  108.863  2049.50  107.370   45.227   1.2055   45.171   1.1904 -0.000000 0.000000 
1 1 1  -11    0    9 o   2.1459   0.8702   2.3767   7.0788  -8.5651   10.476   11.569   9.6025   1.4909   1.0312   2.8009   1.4021 -0.000000 0.000000 
1 1 1  -11    0   10 o   2.9981   1.0175   12.884   7.6977   6.5499   11.400   18.191   10.436   2.3905   1.4059   3.6058   1.4712 -0.000000 0.000000 
1 1 1  -11    0   11 o   19.442   0.5798  380.210   22.445  385.301   32.241  375.423   31.265   19.568   0.8272   19.316   0.8126 -0.000000 0.000000 
1 1 1  -11    0   12 o   8.4737   0.6554   74.435   10.763   75.516   15.097   73.318   15.350   8.5441   0.9094   8.4033   0.9439 -0.000000 0.000000 
1 1 1  -11    0   13 o   3.5469   1.0419   17.891   7.9907   23.472   10.905   11.422   11.742   4.2668   1.4315   2.8270   1.5144 -0.000000 0.000000 
1 1 1  -11    0   14 o   45.123   0.8256  2042.36   74.389  2073.62  105.882  2011.89  104.534   45.465   1.1662   44.781   1.1690 -0.000000 0.000000 
1 1 1  -11    0   15 o   34.982   0.7071  1228.10   49.365  1207.62   70.295  1248.02   69.339   34.691   1.0151   35.272   0.9847 -0.000000 0.000000 
1 1 1  -11    0   16 o   17.159   0.8016  296.510   27.373   0.0000   0.0000  296.510   27.373   17.159   0.8016   17.159   0.8016 -0.000000 0.000000 
1 1 1  -11    0   17 o   4.2041   1.7206   24.738   14.261   0.0000   0.0000   24.738   14.261   4.2041   1.7206   4.2041   1.7206 -0.000000 0.000000 
1 1 1  -11    0   18 o  101.168   2.2686 10288.50  458.503   0.0000   0.0000 10288.50  458.503  101.168   2.2686  101.168   2.2686 -0.000000 0.000000 
1 1 1  -11    0   19 o   88.187   2.0024  7810.80  352.757   0.0000   0.0000  7810.80  352.757   88.187   2.0024   88.187   2.0024 -0.000000 0.000000 
1 1 1  -11    0   20 o   30.152   0.9396  912.441   56.538  912.441   56.538   0.0000   0.0000   30.152   0.9396   30.152   0.9396 -0.000000 0.000000 
1 1 1  -11    0   21 o   48.365   1.2310  2346.82  118.898  2346.82  118.898   0.0000   0.0000   48.365   1.2310   48.365   1.2310 -0.000000 0.000000 
1 1 1  -11    0   22 o   20.997   0.8584  443.356   35.912  443.356   35.912   0.0000   0.0000   20.997   0.8584   20.997   0.8584 -0.000000 0.000000 
1 1 1  -11    0   23 o   39.157   1.0768  1538.46   84.187  1538.46   84.187   0.0000   0.0000   39.157   1.0768   39.157   1.0768 -0.000000 0.000000 
1 1 1  -11    0   24 o   30.187   0.6819  917.103   40.970  979.626   57.480  852.535   58.412   31.244   0.9217   29.130   1.0053 -0.000000 0.000000 
1 1 1  -11    0   25 o   37.246   0.7565  1396.88   56.053  1508.68   78.616  1281.28   79.942   38.778   1.0152   35.715   1.1217 -0.000000 0.000000 
1 1 1  -11    0   26 o   26.797   0.6654  721.053   35.543  707.749   49.286  735.469   51.305   26.540   0.9311   27.054   0.9509 -0.000000 0.000000 
1 1 1  -11    0   27 o   47.524   0.8760  2268.91   83.121  2269.05  116.381  2268.76  118.756   47.528   1.2262   47.520   1.2515 -0.000000 0.000000 
1 1 1  -11    0   28 o   14.287   0.6880  205.981   19.377  185.342   26.282  230.560   28.682   13.494   0.9859   15.080   0.9599 -0.000000 0.000000 
1 1 1  -11    0   29 o   36.926   0.7574  1369.21   55.802  1313.25   77.638  1429.01   80.260   36.143   1.0762   37.708   1.0661 -0.000000 0.000000 
1 1 1  -11    0   30 o   25.901   0.6676  673.887   34.443  645.623   47.445  705.380   50.081   25.326   0.9396   26.475   0.9486 -0.000000 0.000000 
1 1 1  -11    0   31 o   4.7926   1.2521   27.921   12.760   12.623   16.409   51.323   20.296   3.0765   1.7384   6.5088   1.8026 -0.000000 0.000000 
1 1 1  -11    0   32 o   40.671   0.8024  1663.74   65.129  1619.13   90.486  1711.69   93.816   40.106   1.1301   41.237   1.1395 -0.000000 0.000000 
1 1 1  -11    0   33 o   18.500   0.6607  343.633   24.220  311.065   32.808  382.644   35.906   17.534   0.9417   19.466   0.9271 -0.000000 0.000000 
1 1 1  -11    0   34 o   19.317   0.6715  377.389   25.646  378.475   34.487  376.047   38.359   19.360   0.8950   19.274   1.0013 -0.000000 0.000000 
1 1 1  -11    0   35 o   6.2025   1.1471   54.428   14.541   83.812   19.278   15.641   22.148   8.9276   1.1288   3.4773   1.9972 -0.000000 0.000000 
1 1 1  -11    0   36 o   34.683   0.7520  1211.58   52.009  1177.55   71.749  1249.26   75.499   34.172   1.0521   35.194   1.0749 -0.000000 0.000000 
1 1 1  -11    0   37 o   40.828   0.8189  1682.51   66.696  1676.17   92.443  1689.40   96.321   40.755   1.1361   40.901   1.1797 -0.000000 0.000000 
1 1 1  -11    0   38 o   12.518   0.7853  162.683   19.005  170.134   25.238  152.924   28.883   12.896   0.9920   12.139   1.2177 -0.000000 0.000000 
1 1 1  -11    0   39 o   16.322   0.7142  271.799   22.919  277.646   30.732  264.473   34.401   16.543   0.9357   16.102   1.0793 -0.000000 0.000000 
1 1 1  -11    0   40 o   24.598   0.6955  609.820   34.006  587.057   46.154  636.854   50.297   24.101   0.9610   25.095   1.0058 -0.000000 0.000000 
1 1 1  -11    0   41 o   6.3630   2.1724   53.538   24.813   0.0000   0.0000   53.538   24.813   6.3630   2.1724   6.3630   2.1724 -0.000000 0.000000 
1 1 1  -11    0   42 o   14.195   1.1740  207.715   32.806   0.0000   0.0000  207.715   32.806   14.195   1.1740   14.195   1.1740 -0.000000 0.000000 
1 1 1  -11    0   43 o   10.894   1.1637  123.998   24.625  123.998   24.625   0.0000   0.0000   10.894   1.1637   10.894   1.1637 -0.000000 0.000000 
1 1 1  -11    0   44 o   8.9939   1.3719   87.656   22.974   87.656   22.974   0.0000   0.0000   8.9939   1.3719   8.9939   1.3719 -0.000000 0.000000 
1 1 1  -11    0   45 o   5.1483   2.0593   37.973   20.565   37.973   20.565   0.0000   0.0000   5.1483   2.0593   5.1483   2.0593 -0.000000 0.000000 
1 1 1  -11    0   46 o   4.7348   1.2912   31.301   16.284   55.707   21.393  -2.3214   25.109   6.7144   1.8424   2.7552   1.8095 -0.000000 0.000000 
1 1 1  -11    0   47 o   17.854   0.7387  327.341   25.925  325.949   34.396  329.171   39.448   17.843   0.9704   17.866   1.1139 -0.000000 0.000000 
1 1 1  -11    0   48 o   4.5615   1.5112   30.657   15.458   22.689   19.762   43.215   24.810   3.7956   1.9842   5.3275   2.2798 -0.000000 0.000000 
1 1 1  -11    0   49 o   12.153   0.8457  154.083   19.867  142.055   25.834  171.492   31.079   11.598   1.1389   12.708   1.2506 -0.000000 0.000000 
1 1 1  -11    0   50 o   1.8335   0.9128 -19.6512   13.253 -11.1106   16.674 -34.3036   21.840   1.8986   1.3102   1.7684   1.2713 -0.000000 0.000000 
1 1 1  -11    0   51 o   7.8550   1.2765   76.967   16.941   82.257   21.918   69.118   26.699   8.5349   1.3963   7.1751   2.1374 -0.000000 0.000000 
1 1 1  -11    0   52 o   6.7477   1.3199   57.501   16.175   35.016   20.715   92.626   25.890   4.6185   2.0863   8.8768   1.6173 -0.000000 0.000000 
1 1 1  -11    0   53 o   2.8357   1.2648   5.8920   15.987   17.716   22.156  -6.9502   23.090   3.3048   1.9523   2.3665   1.6085 -0.000000 0.000000 
1 1 1  -11    1    1 o   16.709   0.4569  279.700   15.256  266.139   21.492  293.476   21.661   16.300   0.6592   17.118   0.6327 -0.8178101 0.9137216 
1 1 1  -11    1    2 o   4.7979   0.7236   23.999   6.7412   27.675   9.6367   20.477   9.4335   5.1683   0.9679   4.4275   1.0759 0.7408004 1.447163 
1 1 1  -11    1    3 o   22.318   0.4598  499.067   20.511  479.678   28.980  518.529   29.035   21.883   0.6622   22.754   0.6380 -0.8703022 0.9195262 
1 1 1  -11    1    4 o   34.331   0.5258  1181.32   36.093  1147.63   51.045  1215.01   51.040   33.841   0.7542   34.822   0.7329 -0.9812126 1.051628 
1 1 1  -11    1    5 o   19.339   0.4391  374.544   16.981  366.947   23.981  382.184   24.049   19.142   0.6264   19.536   0.6155 -0.3938560 0.8781839 
1 1 1  -11    1    6 o   21.734   0.4409  473.028   19.165  469.603   27.080  476.465   27.125   21.656   0.6253   21.813   0.6218 -0.1578159 0.8817753 
1 1 1  -11    1    7 o   17.295   0.4212  299.700   14.557  312.587   20.535  286.681   20.640   17.670   0.5811   16.921   0.6099 0.7490196 0.8423710 
1 1 1  -11    1    8 o   56.163   0.6958  3164.51   78.157  3155.90  110.499  3173.12  110.562   56.086   0.9851   56.239   0.9830 -0.1532211 1.391622 
1 1 1  -11    1    9 o   15.663   0.4087  245.783   12.790  257.758   18.072  233.765   18.104   16.046   0.5631   15.280   0.5924 0.7659369 0.8173579 
1 1 1  -11    1   10 o   18.223   0.4091  332.669   14.895  349.349   21.054  315.952   21.076   18.681   0.5635   17.765   0.5932 0.9163456 0.8181745 
1 1 1  -11    1   11 f   24.526   0.4323  602.110   21.206  602.574   29.991  601.645   29.987   24.535   0.6112   24.516   0.6116 0.1893997E-01 0.8646358 
1 1 1  -11    1   12 o   33.889   0.4925  1149.78   33.379  1158.80   47.168  1140.72   47.243   34.023   0.6932   33.756   0.6998 0.2668343 0.9849814 
1 1 1  -11    1   13 o   21.198   0.4114  449.630   17.440  443.660   24.621  455.642   24.709   21.056   0.5846   21.339   0.5790 -0.2825661 0.8227986 
1 1 1  -11    1   14 o   83.039   0.9459  6917.20  157.096  6898.33  222.106  6936.09  222.230   82.925   1.3392   83.152   1.3363 -0.2272110 1.891849 
1 1 1  -11    1   15 o   47.220   0.6006  2232.63   56.712  2270.43   80.170  2194.77   80.236   47.621   0.8418   46.820   0.8569 0.8012085 1.201150 
1 1 1  -11    1   16 o   16.272   0.5073  272.093   15.391  244.599   26.463  286.148   18.920   15.631   0.8465   16.912   0.5594 -1.280685 1.014591 
1 1 1  -11    1   17 o   54.921   0.9483  3024.36  104.161  3053.17  147.235  2995.49  147.378   55.183   1.3341   54.658   1.3482 0.5252876 1.896651 
1 1 1  -11    1   18 o   22.839   0.6039  522.398   27.571  538.819   38.879  505.784   39.106   23.201   0.8379   22.477   0.8699 0.7233620 1.207796 
1 1 1  -11    1   19 o   90.469   1.4493  8233.19  262.227  8235.61  370.785  8230.78  370.905   90.483   2.0489   90.456   2.0502 0.2690887E-01 2.898524 
1 1 1  -11    1   20 o   67.045   1.1160  4503.94  149.650  4503.94  149.650   0.0000   0.0000   67.045   1.1160  ?   ?       ?      ? 
1 1 1  -11    1   21 o   49.613   0.8843  2468.20   87.746  2440.88  124.046  2495.55  124.139   49.337   1.2571   49.888   1.2442 -0.5508575 1.768699 
1 1 1  -11    1   22 o   97.158   1.5505  9517.71  301.295  9500.62  426.106  9534.80  426.084   97.070   2.1948   97.246   2.1908 -0.1759644 3.101098 
1 1 1  -11    1   23 o   78.955   1.2872  6274.91  203.258  6339.51  287.447  6210.30  287.454   79.364   1.8109   78.546   1.8299 0.8182907 2.574470 
1 1 1  -11    1   24 o   37.345   0.5286  1396.38   39.479  1381.38   55.798  1411.42   55.867   37.144   0.7511   37.546   0.7440 -0.4021378 1.057189 
1 1 1  -11    1   25 o   51.977   0.6536  2707.39   67.941  2754.27   96.119  2660.58   96.048   52.427   0.9167   51.526   0.9320 0.9011383 1.307281 
1 1 1  -11    1   26 o   23.658   0.4541  560.292   21.485  554.801   30.374  565.790   30.396   23.542   0.6451   23.774   0.6393 -0.2322369 0.9082077 
1 1 1  -11    1   27 o   41.838   0.5690  1754.30   47.609  1774.65   67.327  1733.94   67.333   42.081   0.8000   41.595   0.8094 0.4866142 1.138008 
1 1 1  -11    1   28 o   48.446   0.6261  2354.34   60.666  2341.18   85.795  2367.50   85.793   48.310   0.8880   48.581   0.8830 -0.2716255 1.252258 
1 1 1  -11    1   29 o   2.2849   0.7537 -11.7814   8.4807  -8.8359   12.184 -14.5494   11.811   2.4192   1.1096   2.1506   1.0203 0.2685914 1.507365 
1 1 1  -11    1   30 o   3.5242   0.9302   9.4124   8.8326   7.6247   12.541   11.172   12.442   3.3931   1.3076   3.6554   1.3232 -0.2623353 1.860346 
1 1 1  -11    1   31 o   38.337   0.5464  1475.26   41.888  1456.27   59.180  1494.33   59.298   38.089   0.7769   38.585   0.7684 -0.4961281 1.092700 
1 1 1  -11    1   32 o   28.429   0.4846  810.751   27.551  800.854   38.958  820.652   38.967   28.255   0.6894   28.603   0.6812 -0.3481808 0.9691690 
1 1 1  -11    1   33 o   14.923   0.4806  223.541   14.334  213.787   20.276  233.285   20.266   14.596   0.6946   15.250   0.6645 -0.6533108 0.9612228 
1 1 1  -11    1   34 o   30.331   0.4980  923.808   30.210  917.297   42.720  930.321   42.728   30.223   0.7067   30.438   0.7019 -0.2146912 0.9960486 
1 1 1  -11    1   35 o   13.236   0.5048  176.299   13.322  160.504   18.865  192.010   18.816   12.641   0.7462   13.832   0.6802 -1.190274 1.009666 
1 1 1  -11    1   36 o   13.858   0.5053  193.457   13.968  178.330   19.850  208.293   19.658   13.317   0.7453   14.399   0.6826 -1.081767 1.010667 
1 1 1  -11    1   37 o   32.900   0.5209  1088.67   34.274  1083.60   48.422  1093.76   48.520   32.823   0.7376   32.977   0.7357 -0.1539726 1.041766 
1 1 1  -11    1   38 o   16.609   0.4884  277.337   16.222  282.879   22.952  271.806   22.930   16.775   0.6841   16.442   0.6973 0.3332825 0.9768509 
1 1 1  -11    1   39 o   39.446   0.5709  1567.77   45.037  1560.82   63.701  1574.72   63.683   39.358   0.8092   39.534   0.8054 -0.1762123 1.141744 
1 1 1  -11    1   40 o   14.352   0.6374  196.047   17.169  243.363   31.322  175.721   20.529   15.499   1.0105   13.205   0.7773 2.293999 1.274843 
1 1 1  -11    1   41 o   10.889   0.9132  121.283   19.882  118.402   28.132  124.158   28.103   10.757   1.3077   11.021   1.2750 -0.2645350 1.826349 
1 1 1  -11    1   42 o   15.943   0.7806  259.012   24.889  259.816   35.167  258.204   35.230   15.968   1.1011   15.917   1.1066 0.5109310E-01 1.561149 
1 1 1  -11    1   43 o   26.473   0.7133  707.005   37.769  707.005   37.769   0.0000   0.0000   26.473   0.7133  ?   ?       ?      ? 
1 1 1  -11    1   44 o   14.910   0.7022  226.753   20.931  221.612   29.737  231.801   29.467   14.737   1.0089   15.082   0.9769 -0.3443766 1.404370 
1 1 1  -11    1   45 o   18.925   0.6786  366.839   25.596  332.314   36.149  401.553   36.248   18.011   1.0036   19.839   0.9136 -1.828184 1.357105 
1 1 1  -11    1   46 o   15.387   0.5349  240.637   16.448  230.350   23.279  250.893   23.243   15.053   0.7732   15.721   0.7393 -0.6679230 1.069763 
1 1 1  -11    1   47 o   16.467   0.5219  275.917   17.186  270.568   24.194  281.365   24.416   16.305   0.7419   16.630   0.7341 -0.3251839 1.043730 
1 1 1  -11    1   48 o   19.545   0.5090  389.287   19.894  398.333   28.273  380.417   27.997   19.772   0.7150   19.317   0.7247 0.4546795 1.018005 
1 1 1  -11    1   49 o   10.378   0.6261  111.464   12.993  113.785   18.356  109.134   18.393   10.490   0.8749   10.265   0.8959 0.2248411 1.252235 
1 1 1  -11    1   50 o   16.057   0.5250  266.060   16.838  281.677   23.855  250.556   23.769   16.541   0.7211   15.574   0.7631 0.9672709 1.049931 
1 1 1  -11    1   51 f   8.6491   0.7005   79.882   12.017   69.226   17.079   90.328   16.910   8.0365   1.0626   9.2617   0.9129 -1.225181 1.400906 
1 1 1  -11    1   52 o   4.1339   0.9830   18.108   10.374   29.323   14.729   7.0680   14.615   4.9589   1.4153   3.3089   1.3646 1.650077 1.966056 
1 1 1  -11    1   53 o   7.9760   0.7846   71.026   12.421   67.836   18.401   73.696   16.836   7.7528   1.1867   8.1991   1.0267 -0.4462886 1.569193 
1 1 1  -11    2    1 o   27.957   0.4974  783.077   27.809  792.885   39.277  773.218   39.380   28.133   0.6981   27.781   0.7088 0.3518753 0.9948038 
1 1 1  -11    2    2 o   16.022   0.4538  257.155   14.540  260.113   20.459  254.136   20.667   16.116   0.6347   15.929   0.6487 0.1867580 0.9075939 
1 1 1  -11    2    3 o   29.490   0.4981  871.780   29.352  911.216   41.462  832.163   41.557   30.160   0.6874   28.819   0.7210 1.340483 0.9961541 
1 1 1  -11    2    4 o   45.399   0.6131  2067.13   55.656  2014.31   78.732  2119.88   78.688   44.818   0.8784   45.980   0.8557 -1.162727 1.226244 
1 1 1  -11    2    5 f   63.962   0.7787  4108.88   99.608  4150.65  140.789  4067.01  140.946   64.289   1.0950   63.635   1.1075 0.6541519 1.557378 
1 1 1  -11    2    6 o   20.661   0.4371  427.439   18.062  423.815   25.491  431.092   25.595   20.573   0.6195   20.749   0.6168 -0.1759834 0.8741955 
1 1 1  -11    2    7 o   11.869   0.4299  141.309   10.172  128.355   14.367  154.332   14.405   11.322   0.6345   12.416   0.5801 -1.094314 0.8597005 
1 1 1  -11    2    8 o   51.383   0.6508  2647.79   66.885  2648.50   94.536  2647.07   94.642   51.390   0.9198   51.376   0.9211 0.1413727E-01 1.301686 
1 1 1  -11    2    9 o   50.071   0.6361  2514.06   63.695  2476.98   89.984  2551.30   90.174   49.701   0.9053   50.442   0.8938 -0.7418633 1.272175 
1 1 1  -11    2   10 f   35.413   0.5088  1256.06   36.033  1248.83   50.872  1263.34   51.045   35.311   0.7203   35.515   0.7186 -0.2045784 1.017511 
1 1 1  -11    2   11 o   23.685   0.4289  561.856   20.298  587.327   28.667  536.248   28.744   24.224   0.5917   23.146   0.6209 1.078382 0.8577101 
1 1 1  -11    2   12 o   34.171   0.4946  1168.91   33.799  1145.19   47.666  1192.89   47.933   33.822   0.7047   34.520   0.6943 -0.6978073 0.9892173 
1 1 1  -11    2   13 o   55.135   0.6749  3045.14   74.413  2993.46  105.131  3097.03  105.340   54.665   0.9616   55.604   0.9472 -0.9391174 1.349780 
1 1 1  -11    2   14 o   32.977   0.4828  1088.61   31.832  1115.49   44.933  1061.52   45.102   33.386   0.6729   32.567   0.6924 0.8183823 0.9655668 
1 1 1  -11    2   15 o   63.541   0.9300  4078.85  111.128  3959.89  191.980  4138.79  136.281   62.807   1.5283   64.274   1.0602 -1.466873 1.860029 
1 1 1  -11    2   16 o   49.975   0.7653  2504.86   72.212  2492.81  124.579  2510.96   88.619   49.870   1.2490   50.080   0.8848 -0.2101212 1.530651 
1 1 1  -11    2   17 o   6.1006   0.8906   38.677   10.505   38.323   14.752   39.041   14.963   6.0720   1.2562   6.1292   1.2627 -0.5715704E-01 1.781103 
1 1 1  -11    2   18 o   89.366   1.4324  8033.52  256.010  7946.00  361.929  8121.17  362.176   88.876   2.0361   89.856   2.0153 -0.9796753 2.864853 
1 1 1  -11    2   19 o   53.064   0.9259  2819.21   98.269  2819.21   98.269   0.0000   0.0000   53.064   0.9259  ?   ?       ?      ? 
1 1 1  -11    2   20 o   72.973   1.1976  5337.48  174.782  5337.48  174.782   0.0000   0.0000   72.973   1.1976  ?   ?       ?      ? 
1 1 1  -11    2   21 o   17.324   0.5995  300.674   20.755  313.479   29.291  287.763   29.413   17.695   0.8277   16.952   0.8675 0.7423420 1.198994 
1 1 1  -11    2   22 o   46.574   0.8471  2174.55   78.899  2160.04  111.723  2188.98  111.438   46.418   1.2034   46.729   1.1924 -0.3110352 1.694121 
1 1 1  -11    2   23 o   33.463   0.5983  1106.45   38.077  1169.26   65.630  1074.58   46.750   34.163   0.9606   32.764   0.7134 1.398647 1.196516 
1 1 1  -11    2   24 o   68.799   0.9820  4711.29  128.043  4884.27  221.314  4624.26  156.984   69.695   1.5877   67.902   1.1560 1.792580 1.963958 
1 1 1  -11    2   25 o   37.128   0.5319  1382.49   39.376  1253.20   55.472  1513.80   55.902   35.374   0.7841   38.883   0.7189 -3.509106 1.063741 
1 1 1  -11    2   26 o   5.1570   0.8447   27.730   8.5098   27.489   11.473   28.025   12.687   5.1336   1.1465   5.1803   1.2409 -0.4672289E-01 1.689425 
1 1 1  -11    2   27 o   28.429   0.4783  809.552   27.195  820.874   38.461  798.232   38.458   28.628   0.6717   28.230   0.6811 0.3982162 0.9566438 
1 1 1  -11    2   28 o   39.130   0.5492  1535.06   42.974  1567.79   60.774  1502.32   60.776   39.548   0.7683   38.712   0.7850 0.8366013 1.098435 
1 1 1  -11    2   29 o   37.979   0.5428  1446.56   41.225  1478.90   58.314  1414.25   58.288   38.405   0.7592   37.554   0.7761 0.8510475 1.085667 
1 1 1  -11    2   30 o   39.151   0.5526  1538.05   43.272  1545.35   61.194  1530.75   61.197   39.244   0.7797   39.057   0.7834 0.1865196 1.105270 
1 1 1  -11    2   31 o   11.553   0.5199  133.923   12.010  137.375   17.057  130.529   16.915   11.701   0.7289   11.405   0.7415 0.2959595 1.039775 
1 1 1  -11    2   32 o   24.620   0.4695  607.895   23.117  610.796   32.778  605.023   32.608   24.678   0.6641   24.561   0.6638 0.1168575 0.9389678 
1 1 1  -11    2   33 o   10.371   0.5525  108.109   11.444  115.161   16.230  101.136   16.139   10.709   0.7578   10.033   0.8043 0.6759100 1.105046 
1 1 1  -11    2   34 o   36.383   0.5380  1330.24   39.146  1320.86   55.404  1339.59   55.317   36.255   0.7641   36.512   0.7575 -0.2577629 1.075950 
1 1 1  -11    2   35 o   21.467   0.4684  462.541   20.098  442.980   28.343  482.323   28.503   21.009   0.6745   21.925   0.6500 -0.9159431 0.9367551 
1 1 1  -11    2   36 o   20.621   0.4688  427.249   19.327  441.380   27.330  413.113   27.334   20.964   0.6518   20.279   0.6740 0.6853867 0.9376009 
1 1 1  -11    2   37 o   11.484   0.5445  132.739   12.504  129.405   17.685  136.072   17.681   11.339   0.7799   11.629   0.7602 -0.2902937 1.089087 
1 1 1  -11    2   38 f   7.5433   0.7171   57.563   10.817   56.339   15.322   58.780   15.272   7.4623   1.0266   7.6244   1.0015 -0.1621046 1.434236 
1 1 1  -11    2   39 o   30.947   0.5128  963.594   31.739  957.662   44.927  969.505   44.843   30.851   0.7281   31.043   0.7223 -0.1917019 1.025604 
1 1 1  -11    2   40 o   18.923   0.6245  365.703   21.767  351.187   38.931  372.305   26.255   18.609   1.0460   19.237   0.6824 -0.6285324 1.248938 
1 1 1  -11    2   41 o   5.7413   1.2678   33.314   16.859   19.260   23.791   47.491   23.894   4.8495   1.8167   6.6330   1.7688 -1.783532 2.535506 
1 1 1  -11    2   42 o   10.645   0.9414  116.538   20.027  119.875   28.074  113.080   28.576   10.807   1.2989   10.483   1.3630 0.3243942 1.882808 
1 1 1  -11    2   43 o   3.0361   1.3102  -0.9155   14.505  -0.9155   14.505   0.0000   0.0000   3.0361   1.3102  ?   ?       ?      ? 
1 1 1  -11    2   44 o   6.2438   1.1435   42.757   14.609   33.117   20.935   51.907   20.396   5.5659   1.7130   6.9216   1.5154 -1.355669 2.287042 
1 1 1  -11    2   45 o   15.221   0.6159  231.604   18.139  253.016   30.236  219.566   22.671   15.730   0.9611   14.711   0.7705 1.018458 1.231853 
1 1 1  -11    2   46 f   23.672   0.6047  576.357   27.292  556.528   45.686  587.361   34.032   23.278   0.9813   24.067   0.7070 -0.7892017 1.209491 
1 1 1  -11    2   47 o   12.828   0.5662  168.003   14.521  173.817   20.574  162.231   20.497   13.053   0.7881   12.603   0.8132 0.4506102 1.132415 
1 1 1  -11    2   48 o   3.2486   0.9531   2.7059   10.485  -4.4809   14.653   10.247   15.009   2.8324   1.2656   3.6648   1.4255 -0.8323200 1.906198 
1 1 1  -11    2   49 o   16.839   0.5198  290.794   17.472  269.952   24.701  311.665   24.718   16.220   0.7614   17.458   0.7079 -1.238325 1.039682 
1 1 1  -11    2   50 o   5.9158   0.9505   39.842   10.990   40.285   15.557   39.401   15.529   5.9517   1.3393   5.8800   1.3491 0.7169724E-01 1.900996 
1 1 1  -11    2   51 o   6.4239   0.9019   46.746   11.179   46.755   15.850   46.737   15.769   6.4227   1.2789   6.4252   1.2721 -0.2536297E-02 1.803822 
1 1 1  -11    2   52 o   13.821   0.6729  209.721   17.630  183.806   28.794  225.264   22.299   12.955   1.1113   14.686   0.7592 -1.731117 1.345864 
1 1 1  -11    2   53 o   8.7227   0.8767   81.570   14.396  103.480   26.045   71.930   17.275   9.3774   1.3887   8.0680   1.0706 1.309470 1.753493 
1 1 1  -11    3    1 o   48.182   0.6459  2328.42   62.244  2308.55   87.933  2348.36   88.120   47.975   0.9164   48.388   0.9106 -0.4128418 1.291894 
1 1 1  -11    3    2 o   2.6997   0.7504   3.9453   5.9874   1.8640   8.4592   6.0346   8.4756   2.5234   1.0391   2.8761   1.0830 -0.3526866 1.500878 
1 1 1  -11    3    3 o   27.623   0.4871  764.425   26.902  736.609   37.940  792.551   38.151   27.117   0.6996   28.129   0.6781 -1.012335 0.9742924 
1 1 1  -11    3    4 o   40.034   0.5696  1606.34   45.606  1610.92   64.524  1601.76   64.471   40.091   0.8047   39.977   0.8064 0.1144028 1.139202 
1 1 1  -11    3    5 o   39.109   0.5582  1532.91   43.648  1493.51   61.646  1572.53   61.810   38.604   0.7984   39.614   0.7802 -1.009991 1.116312 
1 1 1  -11    3    6 o   44.934   0.6015  2023.91   54.054  2007.62   76.270  2040.36   76.619   44.752   0.8521   45.115   0.8491 -0.3638268 1.202995 
1 1 1  -11    3    7 o   27.449   0.4670  754.775   25.626  777.024   36.212  732.456   36.269   27.855   0.6500   27.043   0.6706 0.8118896 0.9339002 
1 1 1  -11    3    8 o   41.826   0.5681  1753.30   47.523  1726.87   67.132  1779.84   67.282   41.509   0.8086   42.142   0.7983 -0.6330833 1.136281 
1 1 1  -11    3    9 o   64.789   0.7753  4213.99  100.454  4178.12  141.941  4250.00  142.187   64.512   1.1001   65.066   1.0926 -0.5542984 1.550523 
1 1 1  -11    3   10 o   83.332   0.9567  6980.35  159.445  7022.91  225.368  6937.70  225.610   83.588   1.3481   83.076   1.3579 0.5117340 1.913408 
1 1 1  -11    3   11 o   8.9642   0.4379   80.932   7.7988   89.726   10.881   71.642   11.184   9.4686   0.5746   8.4598   0.6610 1.008864 0.8758131 
1 1 1  -11    3   12 o   57.655   0.6990  3330.93   80.580  3248.95  113.776  3413.44  114.140   56.942   0.9991   58.368   0.9778 -1.426132 1.397911 
1 1 1  -11    3   13 o   52.949   0.6544  2808.04   69.297  2828.50   97.879  2787.49   98.125   53.143   0.9209   52.755   0.9300 0.3874855 1.308801 
1 1 1  -11    3   14 f   39.407   0.5327  1554.42   41.986  1539.91   59.260  1569.05   59.497   39.222   0.7554   39.592   0.7514 -0.3696327 1.065474 
1 1 1  -11    3   15 o   99.852   1.3676 10005.25  257.900 10103.85  446.081  9955.74  316.080  100.124   2.2276   99.579   1.5871 0.5445862 2.735181 
1 1 1  -11    3   16 o   62.912   0.9189  3985.03  108.904  3916.01  188.099  4019.82  133.568   62.474   1.5054   63.350   1.0542 -0.8763199 1.837831 
1 1 1  -11    3   17 o   63.636   0.9151  4033.79  110.248  4138.94  190.535  3980.87  135.175   64.230   1.4832   63.041   1.0721 1.189709 1.830128 
1 1 1  -11    3   18 o   48.053   0.8621  2314.58   82.823  2376.78  116.950  2252.00  117.309   48.703   1.2006   47.404   1.2373 1.298691 1.724105 
1 1 1  -11    3   19 o   73.409   1.2019  5400.21  176.456  5400.21  176.456   0.0000   0.0000   73.409   1.2019  ?   ?       ?      ? 
1 1 1  -11    3   20 f   86.235   1.3857  7460.27  238.984  7460.27  238.984   0.0000   0.0000   86.235   1.3857  ?   ?       ?      ? 
1 1 1  -11    3   21 o   17.990   0.6077  323.852   21.865  323.852   21.865   0.0000   0.0000   17.990   0.6077  ?   ?       ?      ? 
1 1 1  -11    3   22 o   19.407   0.6048  377.109   23.472  374.318   33.187  379.903   33.202   19.335   0.8582   19.479   0.8523 -0.1438904 1.209504 
1 1 1  -11    3   23 o   4.2769   0.9338   19.090   8.9674   8.4730   16.182   23.796   10.773   3.7775   1.4771   4.7763   1.1430 -0.9988608 1.867682 
1 1 1  -11    3   24 o   31.832   0.5946  1009.11   35.813  1032.48   61.935  997.365   43.895   32.099   0.9648   31.564   0.6953 0.5349274 1.189217 
1 1 1  -11    3   25 o   33.154   0.5017  1100.54   33.258  1068.83   46.820  1132.84   47.251   32.672   0.7165   33.637   0.7024 -0.9650574 1.003357 
1 1 1  -11    3   26 o   18.200   0.4429  331.460   16.091  303.949   22.468  360.431   23.057   17.424   0.6447   18.976   0.6075 -1.551197 0.8858674 
1 1 1  -11    3   27 o   65.626   0.7838  4326.16  102.879  4298.32  145.497  4354.00  145.488   65.414   1.1121   65.838   1.1049 -0.4242096 1.567673 
1 1 1  -11    3   28 o   45.307   0.5990  2058.88   54.272  2028.73   76.700  2089.12   76.803   44.974   0.8527   45.641   0.8414 -0.6663246 1.197939 
1 1 1  -11    3   29 o   16.938   0.4605  287.555   15.589  275.087   22.005  300.117   22.089   16.568   0.6641   17.307   0.6381 -0.7387753 0.9209946 
1 1 1  -11    3   30 o   50.320   0.6444  2544.14   64.852  2559.86   91.761  2528.45   91.668   50.476   0.9090   50.164   0.9137 0.3119316 1.288812 
1 1 1  -11    3   31 o   15.129   0.4692  229.487   14.195  223.141   19.933  236.018   20.221   14.916   0.6681   15.341   0.6590 -0.4249401 0.9384882 
1 1 1  -11    3   32 o   4.2411   0.9495   17.820   9.0759   20.554   12.919   15.155   12.753   4.4815   1.3387   4.0007   1.3469 0.4808178 1.898968 
1 1 1  -11    3   33 o   19.172   0.4632  368.773   17.753  354.120   24.995  383.691   25.220   18.787   0.6652   19.558   0.6448 -0.7706642 0.9264076 
1 1 1  -11    3   34 o   9.1812   0.5868   84.756   10.747   76.724   14.997   93.237   15.410   8.7323   0.8587   9.6302   0.8001 -0.8978767 1.173655 
1 1 1  -11    3   35 f   21.677   0.4682  471.732   20.286  492.084   28.751  451.555   28.627   22.145   0.6492   21.210   0.6749 0.9344902 0.9364038 
1 1 1  -11    3   36 o   10.963   0.5539  121.037   12.133  124.164   16.948  117.748   17.379   11.110   0.7627   10.816   0.8034 0.2943344 1.107774 
1 1 1  -11    3   37 o   20.099   0.4744  405.929   19.071  410.073   27.051  401.834   26.890   20.202   0.6695   19.997   0.6723 0.2043667 0.9488422 
1 1 1  -11    3   38 o   14.084   0.5134  199.741   14.395  224.900   20.585  175.662   20.138   14.957   0.6881   13.211   0.7622 1.746207 1.026853 
1 1 1  -11    3   39 o   18.521   0.6286  355.338   21.264  322.996   38.024  370.054   25.649   17.854   1.0648   19.187   0.6684 -1.332542 1.257236 
1 1 1  -11    3   40 o   17.767   0.6326  317.043   20.592  323.745   37.764  314.207   24.566   17.863   1.0570   17.670   0.6951 0.1928024 1.265132 
1 1 1  -11    3   41 o   18.613   0.6370  355.640   21.713  336.911   39.085  364.000   26.113   18.210   1.0732   19.016   0.6866 -0.8068657 1.274040 
1 1 1  -11    3   42 o   3.5029   1.3942   6.9686   14.648   6.9686   14.648   0.0000   0.0000   3.5029   1.3942  ?   ?       ?      ? 
1 1 1  -11    3   43 o   9.1485   0.9740   85.093   17.822   85.093   17.822   0.0000   0.0000   9.1485   0.9740  ?   ?       ?      ? 
1 1 1  -11    3   44 o   14.732   0.7039  221.481   20.719  234.691   29.547  208.703   29.061   15.170   0.9739   14.293   1.0166 0.8770018 1.407783 
1 1 1  -11    3   45 o   9.1051   0.8132   87.609   14.033   78.709   23.246   92.712   17.602   8.6815   1.3388   9.5287   0.9236 -0.8472137 1.626475 
1 1 1  -11    3   46 o   6.2405   1.0345   39.475   12.667   61.893   20.863   26.385   15.942   7.5405   1.4358   4.9406   1.4897 2.599907 2.068973 
1 1 1  -11    3   47 o   17.191   0.5143  300.682   17.679  295.655   25.013  305.700   24.992   17.045   0.7337   17.337   0.7207 -0.2924347 1.028513 
1 1 1  -11    3   48 o   13.743   0.5523  193.256   15.177  195.832   21.406  190.651   21.522   13.838   0.7735   13.648   0.7885 0.1902294 1.104516 
1 1 1  -11    3   49 o   5.2343   1.0962   29.353   12.095   40.687   19.842   22.651   15.258   5.9225   1.6257   4.5461   1.4709 1.376359 2.192399 
1 1 1  -11    3   50 o   3.2980   0.9912   3.4174   11.100   6.2536   18.081   1.7017   14.063   3.5731   1.4991   3.0230   1.2971 0.5500710 1.982400 
1 1 1  -11    3   51 o   8.3519   0.8211   74.631   13.445   82.432   21.610   69.705   17.173   8.6487   1.2494   8.0552   1.0659 0.5934687 1.642283 
1 1 1  -11    3   52 o   5.3664   1.1696   35.148   13.149   38.492   23.642   33.650   15.822   5.4486   1.8338   5.2842   1.4522 0.1643405 2.339180 
1 1 1  -11    3   53 o   4.1535   0.9620   15.264   11.108   37.990   16.371  -4.1287   15.123   5.5420   1.4575   2.7651   1.2559 2.776941 1.923986 
1 1 1  -11    4    1 o   27.949   0.4973  782.411   27.794  764.538   39.126  800.618   39.490   27.627   0.7081   28.272   0.6984 -0.6450214 0.9945883 
1 1 1  -11    4    2 o   27.533   0.4907  759.916   27.001  786.046   37.914  733.026   38.462   28.015   0.6767   27.051   0.7109 0.9634914 0.9814861 
1 1 1  -11    4    3 o   13.371   0.4509  179.135   12.048  186.275   17.003  171.935   17.075   13.639   0.6233   13.103   0.6516 0.5363216 0.9017046 
1 1 1  -11    4    4 o   22.316   0.4555  498.689   20.327  497.126   28.703  500.263   28.792   22.281   0.6441   22.351   0.6441 -0.7018471E-01 0.9109011 
1 1 1  -11    4    5 o   39.851   0.5638  1591.55   44.938  1603.72   63.488  1579.34   63.616   40.004   0.7935   39.698   0.8012 0.3060379 1.127679 
1 1 1  -11    4    6 o   20.926   0.4390  438.465   18.365  422.254   25.847  454.995   26.099   20.535   0.6293   21.317   0.6122 -0.7820377 0.8779572 
1 1 1  -11    4    7 o   42.923   0.5818  1846.74   49.934  1802.42   70.494  1891.38   70.742   42.405   0.8312   43.441   0.8142 -1.035957 1.163552 
1 1 1  -11    4    8 o   59.987   0.7312  3611.31   87.714  3532.68  123.903  3690.31  124.191   59.330   1.0442   60.643   1.0239 -1.313389 1.462463 
1 1 1  -11    4    9 o   37.015   0.5256  1372.34   38.909  1356.64   54.944  1388.13   55.108   36.802   0.7465   37.227   0.7402 -0.4251251 1.051219 
1 1 1  -11    4   10 o   61.562   0.7413  3800.59   91.272  3827.64  128.923  3773.42  129.233   61.783   1.0434   61.342   1.0534 0.4407768 1.482630 
1 1 1  -11    4   11 o   51.328   0.6413  2639.44   65.835  2658.38   92.901  2620.34   93.309   51.514   0.9017   51.143   0.9122 0.3709259 1.282673 
1 1 1  -11    4   12 o   45.737   0.5911  2094.62   54.068  2084.54   76.301  2104.79   76.629   45.627   0.8361   45.848   0.8357 -0.2210655 1.182165 
1 1 1  -11    4   13 o   34.879   0.4988  1217.73   34.794  1229.41   49.066  1205.92   49.348   35.048   0.7000   34.711   0.7108 0.3369293 0.9976370 
1 1 1  -11    4   14 o   76.469   1.0837  5889.73  156.201  5812.71  269.748  5928.59  191.591   76.041   1.7737   76.898   1.2458 -0.8562164 2.167461 
1 1 1  -11    4   15 o   61.710   0.8971  3810.17  104.681  3839.64  180.595  3795.26  128.463   61.865   1.4596   61.555   1.0435 0.3098984 1.794242 
1 1 1  -11    4   16 o   31.823   0.5879  1023.33   35.259  984.651   60.519  1043.20   43.382   31.358   0.9650   32.288   0.6718 -0.9301395 1.175794 
1 1 1  -11    4   17 o   70.847   1.0133  5048.76  135.315  4990.91  233.795  5077.90  165.932   70.505   1.6580   71.189   1.1654 -0.6839828 2.026635 
1 1 1  -11    4   18 o   39.814   0.7603  1586.47   60.546  1586.47   60.546   0.0000   0.0000   39.814   0.7603  ?   ?       ?      ? 
1 1 1  -11    4   19 o   20.464   0.5961  418.990   24.396  418.990   24.396   0.0000   0.0000   20.464   0.5961  ?   ?       ?      ? 
1 1 1  -11    4   20 o   35.924   0.7226  1291.70   51.921  1291.70   51.921   0.0000   0.0000   35.924   0.7226  ?   ?       ?      ? 
1 1 1  -11    4   21 f   60.368   1.0260  3650.98  123.877  3650.98  123.877   0.0000   0.0000   60.368   1.0260  ?   ?       ?      ? 
1 1 1  -11    4   22 o   51.206   0.7834  2620.38   75.826  2650.84  131.016  2605.04   92.981   51.411   1.2742   51.001   0.9116 0.4095192 1.566700 
1 1 1  -11    4   23 o   26.771   0.5571  716.558   28.202  720.929   48.630  714.344   34.618   26.826   0.9064   26.715   0.6479 0.1112995 1.114130 
1 1 1  -11    4   24 o   10.609   0.6689  121.552   12.925   88.625   21.639  139.816   16.116   9.3999   1.1510   11.818   0.6818 -2.418252 1.337832 
1 1 1  -11    4   25 o   60.206   0.8987  3659.42  101.893  3580.74  175.865  3699.18  125.014   59.674   1.4736   60.739   1.0291 -1.064987 1.797343 
1 1 1  -11    4   26 o   56.895   0.7021  3247.26   79.844  3116.07  112.840  3378.81  112.993   55.741   1.0122   58.050   0.9732 -2.308777 1.404176 
1 1 1  -11    4   27 o   13.316   0.4751  177.297   12.641  168.835   17.446  186.652   18.343   12.983   0.6719   13.650   0.6719 -0.6678572 0.9501864 
1 1 1  -11    4   28 o   32.660   0.5048  1069.32   32.953  1021.87   46.525  1117.09   46.680   31.931   0.7285   33.388   0.6990 -1.457563 1.009657 
1 1 1  -11    4   29 f   27.676   0.4779  768.895   26.390  708.508   37.316  829.311   37.325   26.585   0.7018   28.767   0.6487 -2.182423 0.9557359 
1 1 1  -11    4   30 o   11.419   0.5144  131.018   11.728  138.105   16.454  123.700   16.720   11.735   0.7011   11.104   0.7529 0.6312733 1.028775 
1 1 1  -11    4   31 o   24.250   0.4637  589.854   22.487  579.052   31.909  600.511   31.694   24.028   0.6640   24.471   0.6476 -0.4429321 0.9274811 
1 1 1  -11    4   32 o   13.604   0.4936  186.341   13.375  169.143   19.089  202.927   18.746   12.982   0.7352   14.225   0.6589 -1.242527 0.9872527 
1 1 1  -11    4   33 f   6.6484   0.7478   45.261   9.7041   49.173   13.765   41.395   13.683   6.9861   0.9851   6.3108   1.1254 0.6753035 1.495657 
1 1 1  -11    4   34 o   23.853   0.4697  571.039   22.407  573.961   31.672  568.110   31.704   23.915   0.6622   23.792   0.6663 0.1227264 0.9393709 
1 1 1  -11    4   35 o   28.814   0.4936  833.829   28.442  824.622   40.323  842.946   40.125   28.654   0.7036   28.973   0.6925 -0.3185806 0.9871985 
1 1 1  -11    4   36 o   6.3136   0.8317   41.707   10.168   50.182   14.255   32.928   14.507   7.0474   1.0113   5.5797   1.3206 1.467703 1.663327 
1 1 1  -11    4   37 o   21.674   0.4762  472.546   20.617  448.538   29.268  496.196   29.048   21.124   0.6928   22.224   0.6535 -1.100250 0.9523860 
1 1 1  -11    4   38 o   5.3083   0.9510   29.811   10.103   30.947   14.586   28.764   14.007   5.4035   1.3528   5.2130   1.3370 0.1905017 1.902005 
1 1 1  -11    4   39 o   17.638   0.6140  313.519   20.056  314.717   35.939  312.978   24.169   17.633   1.0191   17.642   0.6850 -0.9819031E-02 1.227913 
1 1 1  -11    4   40 o   9.1513   0.8295   80.076   13.928   98.533   26.489   73.024   16.374   9.8091   1.3502   8.4935   0.9639 1.315557 1.659001 
1 1 1  -11    4   41 o   6.8069   1.0554   50.163   13.120   44.544   24.268   52.483   15.596   6.4298   1.8103   7.1841   1.0854 -0.7542858 2.110793 
1 1 1  -11    4   42 o   3.2908   1.4483  -4.1046   18.479  -4.1046   18.479   0.0000   0.0000   3.2908   1.4483  ?   ?       ?      ? 
1 1 1  -11    4   43 o   18.063   0.9563  331.616   34.549  331.616   34.549   0.0000   0.0000   18.063   0.9563  ?   ?       ?      ? 
1 1 1  -11    4   44 o   3.3510   1.4711  -3.2457   18.960  -3.2457   18.960   0.0000   0.0000   3.3510   1.4711  ?   ?       ?      ? 
1 1 1  -11    4   45 o   16.699   0.6114  284.757   19.640  281.638   32.444  286.560   24.674   16.584   0.9782   16.815   0.7337 -0.2308140 1.222762 
1 1 1  -11    4   46 o   13.391   0.6550  184.177   16.902  182.614   27.812  185.093   21.282   13.300   1.0456   13.481   0.7893 -0.1810884 1.310048 
1 1 1  -11    4   47 o   10.207   0.7461  107.616   14.744  109.791   24.145  106.322   18.619   10.244   1.1785   10.171   0.9153 0.7372093E-01 1.492191 
1 1 1  -11    4   48 o   6.5060   1.0198   46.814   12.563   48.692   20.762   45.728   15.780   6.5421   1.6000   6.4699   1.2648 0.7224274E-01 2.039569 
1 1 1  -11    4   49 o   10.917   0.7265  128.263   15.009  114.116   24.795  136.445   18.856   10.335   1.1995   11.499   0.8199 -1.163736 1.452988 
1 1 1  -11    4   50 o   17.740   0.5144  324.467   18.232  341.237   25.826  307.804   25.742   18.210   0.7091   17.269   0.7453 0.9405651 1.028753 
1 1 1  -11    4   51 o   5.4986   0.9775   35.673   10.956   26.641   15.753   44.136   15.249   4.7668   1.4891   6.2304   1.2669 -1.463589 1.955059 
1 1 1  -11    4   52 o   6.9895   0.8970   55.971   12.051   58.814   17.771   53.550   16.396   7.1403   1.2920   6.8386   1.2447 0.3017097 1.793979 
1 1 1  -11    5    1 o   39.243   0.5756  1544.15   45.133  1459.19   63.638  1630.12   64.020   38.155   0.8339   40.332   0.7937 -2.177197 1.151242 
1 1 1  -11    5    2 f   39.724   0.5733  1581.63   45.547  1595.57   64.161  1567.48   64.667   39.901   0.8040   39.547   0.8176 0.3542595 1.146682 
1 1 1  -11    5    3 o   23.511   0.4671  553.565   21.963  554.260   30.886  552.855   31.237   23.526   0.6564   23.495   0.6647 0.3027344E-01 0.9342274 
1 1 1  -11    5    4 o   13.824   0.4492  192.194   12.350  214.553   17.403  169.508   17.529   14.639   0.5944   13.010   0.6737 1.629335 0.8984461 
1 1 1  -11    5    5 o   26.768   0.4713  717.683   25.227  731.122   35.643  704.194   35.710   27.019   0.6596   26.516   0.6734 0.5030632 0.9425933 
1 1 1  -11    5    6 o   15.403   0.4280  237.757   13.173  248.422   18.552  226.914   18.707   15.752   0.5889   15.054   0.6214 0.6983309 0.8560762 
1 1 1  -11    5    7 o   43.985   0.5908  1939.35   51.953  1869.47   73.288  2009.94   73.658   43.187   0.8485   44.783   0.8224 -1.596321 1.181632 
1 1 1  -11    5    8 o   31.062   0.4846  966.260   30.099  977.876   42.442  954.506   42.692   31.250   0.6791   30.873   0.6914 0.3764324 0.9691138 
1 1 1  -11    5    9 o   43.052   0.5763  1856.68   49.617  1869.74   70.046  1843.52   70.293   43.204   0.8106   42.900   0.8193 0.3047180 1.152536 
1 1 1  -11    5   10 o   16.751   0.4059  280.988   13.589  288.962   19.070  272.760   19.370   16.993   0.5611   16.509   0.5866 0.4838123 0.8117844 
1 1 1  -11    5   11 o   79.483   0.9158  6338.23  145.573  6360.90  205.601  6315.44  206.141   79.626   1.2910   79.339   1.2991 0.2866364 1.831530 
1 1 1  -11    5   12 o   71.364   0.8327  5105.42  118.846  5044.25  167.830  5166.94  168.317   70.934   1.1830   71.793   1.1722 -0.8591156 1.665421 
1 1 1  -11    5   13 o   65.900   0.9654  4402.74  119.535  4219.97  206.144  4495.32  146.720   64.821   1.5901   66.978   1.0953 -2.157356 1.930820 
1 1 1  -11    5   14 o  113.000   1.5512 12928.15  329.828 12681.68  570.336 13052.00  404.290  112.039   2.5453  113.961   1.7738 -1.922607 3.102377 
1 1 1  -11    5   15 o   30.899   0.5752  960.737   33.662  939.777   57.456  971.691   41.537   30.636   0.9377   31.162   0.6665 -0.5258160 1.150436 
1 1 1  -11    5   16 o   47.885   0.7445  2301.70   67.341  2281.34  115.936  2312.07   82.727   47.711   1.2150   48.058   0.8607 -0.3463669 1.488944 
1 1 1  -11    5   17 o   44.586   0.7110  1999.08   59.827  1965.64  102.990  2016.11   73.499   44.293   1.1626   44.880   0.8188 -0.5867500 1.422029 
1 1 1  -11    5   18 o   44.319   0.7075  1965.56   59.037  1962.84   72.175  1971.08  102.625   44.283   0.8149   44.355   1.1569 -0.7157898E-01 1.415085 
1 1 1  -11    5   19 o   42.482   0.7944  1806.57   67.493  1806.57   67.493   0.0000   0.0000   42.482   0.7944  ?   ?       ?      ? 
1 1 1  -11    5   20 o   53.172   0.9290  2831.53   98.796  2831.53   98.796   0.0000   0.0000   53.172   0.9290  ?   ?       ?      ? 
1 1 1  -11    5   21 o   58.457   1.0007  3423.13  117.000  3423.13  117.000   0.0000   0.0000   58.457   1.0007  ?   ?       ?      ? 
1 1 1  -11    5   22 o   41.229   0.6964  1724.15   53.679  1764.43   65.622  1642.69   93.319   41.980   0.7816   40.478   1.1527 1.502480 1.392711 
1 1 1  -11    5   23 o   46.924   0.7385  2196.72   65.597  2239.14  113.240  2175.30   80.475   47.246   1.1984   46.602   0.8634 0.6434784 1.477050 
1 1 1  -11    5   24 o   56.775   0.8428  3210.08   90.708  3310.37  156.532  3159.37  111.300   57.408   1.3633   56.142   0.9912 1.265984 1.685581 
1 1 1  -11    5   25 o   55.276   0.8397  3080.54   87.471  3024.42  150.914  3108.93  107.340   54.861   1.3754   55.691   0.9637 -0.8299446 1.679432 
1 1 1  -11    5   26 o   51.703   0.6538  2680.89   67.576  2592.26   95.477  2769.84   95.657   50.844   0.9389   52.561   0.9100 -1.717007 1.307516 
1 1 1  -11    5   27 o   31.811   0.4966  1014.48   31.561  958.827   44.559  1070.51   44.709   30.934   0.7202   32.689   0.6839 -1.755157 0.9931819 
1 1 1  -11    5   28 f   22.519   0.4526  508.087   20.381  496.687   28.821  519.491   28.825   22.266   0.6472   22.772   0.6329 -0.5063248 0.9052145 
1 1 1  -11    5   29 o   42.572   0.5765  1818.76   49.087  1819.70   69.381  1817.81   69.459   42.584   0.8146   42.561   0.8160 0.2238846E-01 1.153035 
1 1 1  -11    5   30 o   26.865   0.4750  724.112   25.500  689.051   36.059  759.186   36.066   26.212   0.6878   27.518   0.6553 -1.305302 0.9500299 
1 1 1  -11    5   31 o   7.4886   0.7127   58.566   10.072   43.180   14.445   73.123   14.051   6.4454   1.1634   8.5317   0.8234 -2.086305 1.425307 
1 1 1  -11    5   32 o   24.452   0.4694  599.827   22.951  615.747   32.425  583.843   32.489   24.779   0.6543   24.126   0.6733 0.6525059 0.9388614 
1 1 1  -11    5   33 o   27.225   0.4817  743.937   26.228  754.810   37.204  733.194   36.982   27.423   0.6783   27.026   0.6842 0.3963852 0.9634632 
1 1 1  -11    5   34 o   21.932   0.4660  482.635   20.442  488.026   28.957  477.279   28.862   22.054   0.6565   21.809   0.6617 0.2447872 0.9320963 
1 1 1  -11    5   35 o   22.984   0.4694  530.389   21.577  525.831   30.366  535.037   30.664   22.884   0.6635   23.083   0.6642 -0.1993504 0.9388252 
1 1 1  -11    5   36 o   19.094   0.4731  366.453   18.058  355.726   25.676  376.953   25.401   18.816   0.6823   19.373   0.6556 -0.5567951 0.9462201 
1 1 1  -11    5   37 o   12.722   0.5197  162.825   13.214  171.075   18.770  154.719   18.605   13.043   0.7196   12.400   0.7502 0.6421614 1.039474 
1 1 1  -11    5   38 o   11.323   0.5757  131.926   12.684   98.462   18.131  164.002   17.750   9.8756   0.9180   12.771   0.6949 -2.895679 1.151336 
1 1 1  -11    5   39 o   10.668   0.8164  124.985   15.000   96.211   27.973  136.598   17.771   9.6883   1.4436   11.647   0.7629 -1.958581 1.632824 
1 1 1  -11    5   40 o   9.5169   0.8100   92.238   14.077   91.911   25.782   92.376   16.803   9.4713   1.3611   9.5624   0.8786 -0.9110737E-01 1.619986 
1 1 1  -11    5   41 o   19.588   0.6921  386.358   27.010  422.776   40.413  356.955   36.312   20.413   0.9899   18.763   0.9677 1.650261 1.384260 
1 1 1  -11    5   42 o   5.2301   1.6194   28.599   18.678   28.599   18.678   0.0000   0.0000   5.2301   1.6194  ?   ?       ?      ? 
1 1 1  -11    5   43 o   6.9489   1.5888   52.359   21.600   52.359   21.600   0.0000   0.0000   6.9489   1.5888  ?   ?       ?      ? 
1 1 1  -11    5   44 o   19.762   0.7181  397.961   28.214  385.602   37.662  413.768   42.591   19.434   0.9690   20.090   1.0600 -0.6566563 1.436141 
1 1 1  -11    5   45 o   5.4279   1.1061   31.919   12.343   32.036   20.647   31.854   15.397   5.4468   1.7053   5.4090   1.4092 0.3777456E-01 2.212174 
1 1 1  -11    5   46 o   5.8669   1.0849   37.264   12.501   42.025   20.828   34.582   15.629   6.1232   1.6594   5.6106   1.3979 0.5126634 2.169740 
1 1 1  -11    5   47 o   11.637   0.6992  141.285   15.488  135.133   25.904  144.708   19.323   11.377   1.1384   11.897   0.8121 -0.5200977 1.398410 
1 1 1  -11    5   48 o   7.1624   0.8423   55.367   11.579   43.476   16.272   67.567   16.482   6.2712   1.3381   8.0537   1.0232 -1.782553 1.684514 
1 1 1  -11    5   49 o   5.7922   0.9548   38.116   10.923   31.478   15.652   44.416   15.250   5.2515   1.4449   6.3329   1.2484 -1.081361 1.909511 
1 1 1  -11    5   50 o   13.211   0.5643  181.031   14.910  181.788   21.137  180.282   21.033   13.238   0.7983   13.184   0.7977 0.5456924E-01 1.128584 
1 1 1  -11    5   51 o   8.7183   0.6904   81.096   12.028   77.524   17.041   84.643   16.978   8.5131   1.0009   8.9235   0.9513 -0.4104366 1.380877 
1 1 1  -11    5   52 o   2.7285   0.8734  -6.4626   10.244   3.0827   15.839 -13.3257   13.431   3.1722   1.3690   2.2848   1.0851 0.8873413 1.746899 
1 1 1  -11    6    1 o   50.324   0.6650  2540.08   66.926  2487.00   94.421  2593.67   94.874   49.794   0.9481   50.853   0.9328 -1.059128 1.330068 
1 1 1  -11    6    2 o   21.303   0.4632  454.267   19.727  435.137   27.615  474.202   28.189   20.844   0.6624   21.761   0.6477 -0.9162636 0.9264457 
1 1 1  -11    6    3 o   19.701   0.4527  388.643   17.827  371.662   25.049  406.070   25.377   19.265   0.6501   20.138   0.6301 -0.8729019 0.9053550 
1 1 1  -11    6    4 o   35.732   0.5373  1279.20   38.397  1267.09   54.105  1291.48   54.502   35.562   0.7607   35.903   0.7590 -0.3407135 1.074614 
1 1 1  -11    6    5 o   34.013   0.5188  1158.83   35.292  1152.68   49.770  1165.05   50.051   33.922   0.7336   34.103   0.7338 -0.1814575 1.037616 
1 1 1  -11    6    6 o   6.6811   0.5352   45.110   7.0718   37.680   10.067   52.349   9.9364   6.1321   0.8208   7.2301   0.6872 -1.097949 1.070497 
1 1 1  -11    6    7 o   16.570   0.4219  274.943   13.975  284.276   19.727  265.538   19.801   16.853   0.5853   16.287   0.6079 0.5654793 0.8438411 
1 1 1  -11    6    8 o   11.858   0.4261  140.833   10.099  145.148   14.186  136.400   14.379   12.043   0.5890   11.674   0.6159 0.3689804 0.8521882 
1 1 1  -11    6    9 o   18.334   0.4155  336.366   15.226  320.512   21.385  352.666   21.684   17.896   0.5975   18.773   0.5775 -0.8766918 0.8309917 
1 1 1  -11    6   10 o   32.133   0.4876  1033.82   31.323  1053.21   44.039  1013.98   44.561   32.439   0.6788   31.828   0.7000 0.6106701 0.9751065 
1 1 1  -11    6   11 o   8.8274   0.4476   77.982   7.8973   78.066   10.993   77.893   11.353   8.8324   0.6223   8.8224   0.6434 0.1005459E-01 0.8951164 
1 1 1  -11    6   12 f   6.1685   0.5403   38.029   6.6407   33.647   9.1951   42.806   9.6009   5.7975   0.7930   6.5396   0.7341 -0.7420998 1.080621 
1 1 1  -11    6   13 f   41.796   0.6725  1738.63   53.396  1783.87   91.639  1715.37   65.702   42.195   1.0859   41.396   0.7936 0.7995644 1.344958 
1 1 1  -11    6   14 o   52.099   0.7967  2737.50   78.269  2664.85  134.600  2774.61   96.207   51.557   1.3054   52.642   0.9138 -1.085140 1.593420 
1 1 1  -11    6   15 o   92.382   1.2820  8602.06  223.184  8495.77  385.579  8655.62  273.694   91.876   2.0984   92.888   1.4733 -1.011658 2.563907 
1 1 1  -11    6   16 o   9.6778   0.6037  100.588   10.695   74.510   17.845  115.206   13.361   8.6252   1.0344   10.730   0.6226 -2.105167 1.207344 
1 1 1  -11    6   17 o   21.425   0.5155  460.351   20.681  462.189   25.188  456.548   36.231   21.493   0.5860   21.356   0.8483 0.1371803 1.030957 
1 1 1  -11    6   18 f   29.193   0.5592  845.260   30.844  829.852   37.689  876.508   53.672   28.798   0.6544   29.587   0.9070 -0.7895737 1.118421 
1 1 1  -11    6   19 o   45.917   0.8355  2110.87   76.729  2110.87   76.729   0.0000   0.0000   45.917   0.8355  ?   ?       ?      ? 
1 1 1  -11    6   20 o   48.488   0.8708  2354.21   84.447  2354.21   84.447   0.0000   0.0000   48.488   0.8708  ?   ?       ?      ? 
1 1 1  -11    6   21 o   53.127   0.8225  2860.60   81.764  2920.64   99.969  2739.27  142.110   54.002   0.9256   52.253   1.3598 1.749397 1.644962 
1 1 1  -11    6   22 o   16.211   0.5254  261.124   16.144  257.025   19.803  269.246   27.875   16.026   0.6178   16.396   0.8500 -0.3706989 1.050848 
1 1 1  -11    6   23 o   11.806   0.6016  142.072   13.384  132.084   22.758  147.352   16.548   11.480   0.9912   12.133   0.6820 -0.6523333 1.203115 
1 1 1  -11    6   24 o   57.099   0.8661  3305.24   92.943  3175.69  160.298  3370.85  114.076   56.210   1.4259   57.989   0.9836 -1.778614 1.732234 
1 1 1  -11    6   25 o   8.0397   0.8226   70.394   11.444   55.238   20.303   77.451   13.854   7.2860   1.4443   8.7934   0.7877 -1.507393 1.645192 
1 1 1  -11    6   26 o   36.066   0.6521  1327.42   44.129  1237.28   75.713  1373.80   54.307   35.103   1.0784   37.030   0.7333 -1.926727 1.304131 
1 1 1  -11    6   27 o   24.549   0.4548  603.560   22.317  577.197   31.337  630.690   31.790   24.004   0.6527   25.093   0.6334 -1.088930 0.9095665 
1 1 1  -11    6   28 o   26.268   0.4683  691.993   24.561  642.169   34.628  742.435   34.842   25.314   0.6840   27.222   0.6400 -1.908220 0.9366893 
1 1 1  -11    6   29 o   18.843   0.4568  355.926   17.210  364.183   24.343  347.674   24.334   19.062   0.6385   18.624   0.6533 0.4380665 0.9135341 
1 1 1  -11    6   30 o   28.677   0.4823  824.825   27.659  812.016   39.128  837.617   39.102   28.454   0.6876   28.900   0.6765 -0.4464283 0.9645817 
1 1 1  -11    6   31 o   13.994   0.4787  196.470   13.392  202.860   18.946  190.091   18.931   14.222   0.6661   13.766   0.6876 0.4562168 0.9573466 
1 1 1  -11    6   32 o   15.208   0.4787  232.217   14.542  218.865   20.557  245.591   20.574   14.769   0.6960   15.648   0.6574 -0.8786316 0.9573754 
1 1 1  -11    6   33 o   13.177   0.4966  174.330   13.083  167.654   18.372  181.201   18.636   12.921   0.7110   13.434   0.6936 -0.5132504 0.9932675 
1 1 1  -11    6   34 f   20.581   0.4664  425.012   19.195  435.161   27.221  414.974   27.073   20.826   0.6535   20.336   0.6656 0.4900646 0.9328284 
1 1 1  -11    6   35 o   28.788   0.4932  832.713   28.394  849.108   40.281  816.519   40.032   29.070   0.6928   28.505   0.7022 0.5651512 0.9864365 
1 1 1  -11    6   36 o   14.901   0.4910  223.164   14.632  223.421   20.579  222.901   20.809   14.910   0.6901   14.892   0.6987 0.1827812E-01 0.9820463 
1 1 1  -11    6   37 o   4.2135   0.9822   17.401   9.6150   15.924   13.973   18.730   13.251   4.1128   1.4097   4.3141   1.3682 -0.2012897 1.964446 
1 1 1  -11    6   38 o   18.887   0.6113  358.281   21.364  363.753   38.454  355.838   25.695   18.961   1.0141   18.813   0.6829 0.1472664 1.222553 
1 1 1  -11    6   39 o   17.202   0.6874  297.628   23.651   0.0000   0.0000  297.628   23.651  ?   ?    17.202   0.6874      ?      ? 
1 1 1  -11    6   40 o   7.5457   1.0347   57.750   15.615   0.0000   0.0000   57.750   15.615  ?   ?    7.5457   1.0347      ?      ? 
1 1 1  -11    6   41 f   13.625   0.7032  188.613   19.140  184.965   27.589  191.997   26.574   13.493   1.0224   13.758   0.9657 -0.2657595 1.406390 
1 1 1  -11    6   42 o   9.7367   0.8342   96.392   16.147  112.498   23.780   82.614   21.994   10.495   1.1329   8.9781   1.2249 1.517173 1.668469 
1 1 1  -11    6   43 o   9.5446   1.2395   93.732   23.660   93.732   23.660   0.0000   0.0000   9.5446   1.2395  ?   ?       ?      ? 
1 1 1  -11    6   44 f   17.398   0.6554  311.006   20.955  314.676   25.202  302.785   37.719   17.635   0.7146   17.162   1.0989 0.4731846 1.310825 
1 1 1  -11    6   45 o   20.380   0.7118  421.767   28.814  388.587   38.125  465.966   44.003   19.470   0.9791   21.291   1.0334 -1.820892 1.423533 
1 1 1  -11    6   46 o   10.724   0.7386  122.313   14.920  107.685   24.855  130.553   18.654   10.142   1.2254   11.306   0.8249 -1.164569 1.477203 
1 1 1  -11    6   47 o   13.317   0.6502  182.710   16.572  182.122   27.718  183.037   20.674   13.244   1.0465   13.390   0.7720 -0.1464176 1.300419 
1 1 1  -11    6   48 o   7.6215   0.8020   62.060   11.705   76.820   16.880   48.388   16.246   8.5957   0.9819   6.6473   1.2683 1.948442 1.603943 
1 1 1  -11    6   49 o   5.5267   0.9652   34.792   10.989   22.287   15.392   47.794   15.695   4.4877   1.4788   6.5657   1.2407 -2.077984 1.930380 
1 1 1  -11    6   50 o   19.089   0.5081  375.602   19.396  370.793   27.359  380.461   27.500   18.964   0.7213   19.214   0.7156 -0.2502060 1.016107 
1 1 1  -11    6   51 o   3.7201   1.0272   12.389   10.934   14.486   16.904   10.880   14.338   3.8990   1.5138   3.5413   1.3888 0.3577142 2.054371 
1 1 1  -11    6   52 o   16.241   0.5454  277.489   17.670  268.579   25.621  285.573   24.403   15.960   0.8027   16.522   0.7385 -0.5628052 1.090706 
1 1 1  -11    7    1 o   7.9816   0.5339   63.739   8.5180   66.576   12.277   61.106   11.828   8.1527   0.7530   7.8105   0.7572 0.3421926 1.067832 
1 1 1  -11    7    2 o   19.050   0.4581  363.729   17.432  382.970   24.569  344.221   24.738   19.558   0.6281   18.541   0.6671 1.017200 0.9162759 
1 1 1  -11    7    3 o   26.014   0.4804  677.656   24.980  645.739   35.125  710.320   35.533   25.394   0.6916   26.635   0.6671 -1.240854 0.9608735 
1 1 1  -11    7    4 o   32.305   0.5140  1045.05   33.205  1027.70   46.751  1062.72   47.171   32.034   0.7297   32.576   0.7240 -0.5415916 1.027947 
1 1 1  -11    7    5 o   54.918   0.6939  3023.77   76.211  3045.35  107.576  3002.03  107.982   55.116   0.9759   54.721   0.9867 0.3949127 1.387772 
1 1 1  -11    7    6 o   25.964   0.4633  674.971   24.053  685.740   33.906  664.061   34.128   26.173   0.6477   25.756   0.6625 0.4176655 0.9265467 
1 1 1  -11    7    7 o   46.397   0.6112  2156.31   56.718  2152.02   80.018  2160.65   80.407   46.351   0.8632   46.444   0.8656 -0.9263611E-01 1.222458 
1 1 1  -11    7    8 o   48.211   0.6233  2328.00   60.098  2328.46   84.768  2327.54   85.216   48.216   0.8791   48.206   0.8839 0.9841919E-02 1.246586 
1 1 1  -11    7    9 o   16.946   0.4145  287.581   14.037  295.980   19.656  278.840   20.052   17.199   0.5714   16.693   0.6006 0.5059643 0.8290108 
1 1 1  -11    7   10 o   22.773   0.4294  519.136   19.551  528.650   27.466  509.363   27.837   22.985   0.5975   22.561   0.6169 0.4236546 0.8588138 
1 1 1  -11    7   11 o   43.922   0.5775  1931.17   50.727  1892.90   71.389  1970.20   72.094   43.482   0.8209   44.362   0.8126 -0.8795052 1.155052 
1 1 1  -11    7   12 o   35.041   0.6059  1218.28   40.465  1265.54   69.176  1193.70   49.891   35.547   0.9730   34.535   0.7223 1.011791 1.211825 
1 1 1  -11    7   13 o   20.328   0.4984  413.250   19.354  414.580   32.652  412.530   24.030   20.351   0.8022   20.305   0.5917 0.4592323E-01 0.9968102 
1 1 1  -11    7   14 o   28.545   0.5628  828.404   30.344  775.689   51.463  856.499   37.569   27.834   0.9245   29.257   0.6420 -1.423386 1.125550 
1 1 1  -11    7   15 o   37.453   0.6329  1404.14   45.004  1405.23   76.879  1403.57   55.509   37.457   1.0262   37.449   0.7411 0.8304596E-02 1.265850 
1 1 1  -11    7   16 o   41.092   0.6681  1687.61   52.064  1700.30   89.280  1681.08   64.089   41.201   1.0835   40.983   0.7819 0.2173615 1.336136 
1 1 1  -11    7   17 o   64.376   0.9326  4147.00  113.114  4131.71  138.311  4177.86  196.562   64.224   1.0768   64.527   1.5231 -0.3032837 1.865274 
1 1 1  -11    7   18 o   44.877   0.7106  2009.53   60.128  1994.15   73.504  2040.65  104.540   44.631   0.8235   45.124   1.1584 -0.4927597 1.421230 
1 1 1  -11    7   19 o   82.583   1.1639  6875.88  180.746  6922.62  221.221  6782.04  313.476   83.074   1.3315   82.092   1.9093 0.9817352 2.327715 
1 1 1  -11    7   20 f   8.0672   0.7964   65.150   12.849   65.150   12.849   0.0000   0.0000   8.0672   0.7964  ?   ?       ?      ? 
1 1 1  -11    7   21 o   19.570   0.5346  387.335   19.470  394.384   23.672  372.592   34.234   19.852   0.5962   19.288   0.8874 0.5643959 1.069113 
1 1 1  -11    7   22 o   73.910   1.0513  5469.48  146.525  5431.00  179.207  5547.08  254.498   73.577   1.2178   74.242   1.7140 -0.6653290 2.102567 
1 1 1  -11    7   23 o   33.662   0.7135  1134.87   47.980  1059.47   66.883  1214.82   68.870   32.509   1.0287   34.814   0.9891 -2.305214 1.427065 
1 1 1  -11    7   24 o   46.767   0.7546  2226.04   66.208  2097.73  113.987  2291.37   81.335   45.710   1.2469   47.824   0.8504 -2.114082 1.509227 
1 1 1  -11    7   25 o   33.170   0.6083  1099.42   38.280  1112.91   65.676  1092.48   47.110   33.313   0.9857   33.028   0.7132 0.2846794 1.216684 
1 1 1  -11    7   26 o   46.830   0.7451  2204.01   65.932  2197.35  113.593  2207.39   80.967   46.743   1.2151   46.916   0.8629 -0.1723557 1.490293 
1 1 1  -11    7   27 o   15.872   0.4555  252.239   14.452  248.659   20.093  256.076   20.802   15.755   0.6377   15.988   0.6505 -0.2326593 0.9109331 
1 1 1  -11    7   28 o   25.821   0.4611  668.122   23.813  660.297   33.556  676.060   33.798   25.669   0.6536   25.974   0.6506 -0.3048306 0.9222432 
1 1 1  -11    7   29 o   22.901   0.4581  525.750   20.979  516.918   29.591  534.675   29.747   22.708   0.6516   23.095   0.6440 -0.3874054 0.9161140 
1 1 1  -11    7   30 o   12.609   0.5015  159.823   12.616  147.284   17.882  172.248   17.801   12.114   0.7380   13.104   0.6792 -0.9900770 1.003003 
1 1 1  -11    7   31 o   43.446   0.5888  1896.27   51.157  1929.37   72.402  1863.28   72.291   43.826   0.8260   43.066   0.8393 0.7602310 1.177593 
1 1 1  -11    7   32 o   17.378   0.4614  302.970   16.035  308.252   22.733  297.740   22.622   17.529   0.6484   17.227   0.6566 0.3021870 0.9228113 
1 1 1  -11    7   33 o   9.1142   0.5954   84.119   10.763   95.389   15.108   72.505   15.338   9.7423   0.7754   8.4861   0.9037 1.256177 1.190773 
1 1 1  -11    7   34 o   22.188   0.4668  494.805   20.654  540.282   29.301  449.892   29.118   23.206   0.6313   21.170   0.6877 2.036430 0.9335674 
1 1 1  -11    7   35 o   13.891   0.5873  190.500   15.694  207.982   26.538  181.098   19.462   14.360   0.9240   13.422   0.7250 0.9381065 1.174511 
1 1 1  -11    7   36 o   8.6036   0.7507   73.400   12.467   80.632   20.932   69.424   15.520   8.9139   1.1741   8.2932   0.9357 0.6206589 1.501403 
1 1 1  -11    7   37 o   16.587   0.5887  282.546   18.463  260.368   31.073  294.649   22.955   16.052   0.9679   17.123   0.6703 -1.070160 1.177327 
1 1 1  -11    7   38 f   5.9552   1.2736   37.459   14.710   0.0000   0.0000   37.459   14.710  ?   ?    5.9552   1.2736      ?      ? 
1 1 1  -11    7   39 o   25.262   0.6921  642.084   34.969   0.0000   0.0000  642.084   34.969  ?   ?    25.262   0.6921      ?      ? 
1 1 1  -11    7   40 o   10.908   0.9493  146.310   16.026   80.817   29.361  174.101   19.126   8.6686   1.7537   13.147   0.7274 -4.478726 1.898589 
1 1 1  -11    7   41 o   12.605   0.6359  155.120   15.668  135.127   19.767  188.910   25.699   11.559   0.8551   13.650   0.9413 -2.091748 1.271705 
1 1 1  -11    7   42 o   16.248   0.6145  275.426   19.038  298.699   24.213  237.745   30.810   17.210   0.7035   15.286   1.0078 1.923691 1.229003 
1 1 1  -11    7   43 o   24.890   0.6280  616.521   29.159  595.120   35.096  664.217   52.393   24.270   0.7230   25.509   1.0270 -1.238417 1.255952 
1 1 1  -11    7   44 o   14.134   0.6886  196.248   17.782  185.259   20.964  224.436   33.577   13.514   0.7756   14.754   1.1379 -1.239862 1.377123 
1 1 1  -11    7   45 o   6.8561   1.1036   54.589   13.858   59.602   16.284   41.424   26.389   7.6026   1.0709   6.1096   1.9300 1.492938 2.207253 
1 1 1  -11    7   46 o   5.1874   1.0459   26.271   11.756   45.700   19.051   14.324   14.939   6.4138   1.5101   3.9611   1.4475 2.452663 2.091824 
1 1 1  -11    7   47 o   13.427   0.6416  184.106   16.550  191.294   27.733  180.131   20.625   13.577   1.0213   13.277   0.7767 0.2997103 1.283117 
1 1 1  -11    7   48 o   4.8409   1.0937   26.333   12.047   19.922   19.713   30.155   15.221   4.5004   1.6600   5.1815   1.4245 -0.6811099 2.187412 
1 1 1  -11    7   49 o   15.122   0.5356  236.356   16.151  256.612   22.845  216.115   22.836   15.792   0.7233   14.453   0.7900 1.338831 1.071143 
1 1 1  -11    7   50 o   3.1862   0.9313   4.5426   9.8873  -1.2706   14.048   10.248   13.918   2.8621   1.2611   3.5103   1.3706 -0.6481595 1.862525 
1 1 1  -11    7   51 o   23.955   0.5236  597.513   25.072  592.862   35.907  601.940   35.025   23.848   0.7528   24.062   0.7278 -0.2138958 1.047109 
1 1 1  -11    7   52 o   12.633   0.6038  170.375   15.182  163.634   22.290  176.208   20.735   12.355   0.9021   12.911   0.8030 -0.5562029 1.207674 
1 1 1  -11    8    1 o   31.247   0.5194  978.577   32.421  1027.74   45.671  928.637   46.030   32.040   0.7127   30.454   0.7557 1.586145 1.038819 
1 1 1  -11    8    2 o   8.9506   0.5186   79.967   9.2654   73.507   12.744   87.211   13.495   8.5682   0.7437   9.3330   0.7230 -0.7648706 1.037175 
1 1 1  -11    8    3 f   29.887   0.5016  894.222   29.980  888.416   42.177  900.150   42.622   29.789   0.7079   29.985   0.7107 -0.1959362 1.003132 
1 1 1  -11    8    4 o   32.484   0.5161  1056.54   33.523  1066.50   47.206  1046.41   47.615   32.638   0.7232   32.329   0.7364 0.3095818 1.032121 
1 1 1  -11    8    5 o   49.384   0.6435  2443.07   63.554  2445.95   89.596  2440.15   90.166   49.413   0.9066   49.354   0.9135 0.5931854E-01 1.286982 
1 1 1  -11    8    6 o   51.551   0.6592  2662.13   67.965  2654.63   95.915  2669.69   96.321   51.478   0.9316   51.624   0.9329 -0.1456795 1.318418 
1 1 1  -11    8    7 o   24.535   0.4525  602.391   22.203  595.639   31.274  609.252   31.526   24.396   0.6410   24.673   0.6389 -0.2772675 0.9049810 
1 1 1  -11    8    8 o   70.215   0.8268  4942.27  116.108  4883.60  163.895  5001.38  164.510   69.796   1.1741   70.634   1.1645 -0.8379974 1.653672 
1 1 1  -11    8    9 o   59.485   0.7257  3544.91   86.335  3518.70  121.771  3571.40  122.423   59.264   1.0274   59.706   1.0252 -0.4423676 1.451385 
1 1 1  -11    8   10 o   24.426   0.4403  597.057   21.506  597.888   30.105  596.190   30.734   24.444   0.6158   24.409   0.6296 0.3509140E-01 0.8806548 
1 1 1  -11    8   11 f   76.123   0.8815  5808.96  134.196  5716.19  189.316  5902.63  190.252   75.511   1.2536   76.735   1.2397 -1.223671 1.763016 
1 1 1  -11    8   12 o   61.849   0.9069  3845.16  105.932  3802.47  182.324  3866.92  130.154   61.564   1.4808   62.134   1.0474 -0.5701866 1.813748 
1 1 1  -11    8   13 o   40.596   0.6750  1667.64   51.726  1596.79   88.391  1704.54   63.789   39.924   1.1070   41.268   0.7729 -1.343979 1.350090 
1 1 1  -11    8   14 o   77.978   1.1121  6166.06  162.982  5914.18  280.934  6293.84  200.097   76.715   1.8310   79.241   1.2626 -2.526047 2.224135 
1 1 1  -11    8   15 o   48.665   0.7432  2352.31   68.776  2434.88  118.041  2309.86   84.625   49.295   1.1973   48.035   0.8809 1.260002 1.486419 
1 1 1  -11    8   16 o   38.834   0.6489  1501.12   47.404  1484.42   57.769  1535.54   82.945   38.513   0.7500   39.155   1.0592 -0.6418762 1.297845 
1 1 1  -11    8   17 o   22.416   0.5201  502.559   21.909  501.901   26.740  503.903   38.218   22.397   0.5970   22.435   0.8518 -0.3799057E-01 1.040117 
1 1 1  -11    8   18 o   33.653   0.6078  1137.66   38.394  1144.73   46.889  1123.26   66.883   33.820   0.6932   33.486   0.9987 0.3336525 1.215676 
1 1 1  -11    8   19 o   42.387   0.6878  1795.05   54.933  1786.06   67.156  1813.21   95.497   42.239   0.7950   42.535   1.1226 -0.2967148 1.375537 
1 1 1  -11    8   20 o   38.405   0.6600  1478.64   47.466  1481.20   57.780  1473.32   83.241   38.467   0.7510   38.343   1.0855 0.1238251 1.319974 
1 1 1  -11    8   21 o   22.042   0.5449  492.223   22.385  502.822   27.272  470.338   39.189   22.415   0.6083   21.668   0.9043 0.7464485 1.089874 
1 1 1  -11    8   22 o   41.840   0.6843  1728.27   54.014  1678.32   65.749  1831.97   94.732   40.938   0.8030   42.743   1.1082 -1.804966 1.368536 
1 1 1  -11    8   23 o   34.077   0.6230  1153.96   39.764  1136.67   48.216  1190.70   70.307   33.693   0.7155   34.461   1.0201 -0.7685966 1.246011 
1 1 1  -11    8   24 o   40.563   0.6798  1656.89   52.058  1626.40   89.488  1672.48   64.002   40.263   1.1113   40.863   0.7831 -0.5999565 1.359509 
1 1 1  -11    8   25 o   63.535   0.9379  4081.10  112.256  4002.06  193.688  4121.09  137.751   63.003   1.5371   64.067   1.0751 -1.063839 1.875774 
1 1 1  -11    8   26 o   16.311   0.5589  269.663   17.076  258.124   29.613  275.410   20.901   16.039   0.9232   16.582   0.6302 -0.5434170 1.117763 
1 1 1  -11    8   27 o   24.025   0.4552  578.564   21.853  549.343   30.863  607.944   30.946   23.415   0.6590   24.634   0.6281 -1.219490 0.9104206 
1 1 1  -11    8   28 o   10.781   0.5072  117.221   10.871  128.037   15.107  105.604   15.656   11.302   0.6684   10.260   0.7630 1.041464 1.014306 
1 1 1  -11    8   29 o   31.376   0.4978  987.485   31.234  1006.82   44.251  968.284   44.093   31.683   0.6983   31.069   0.7096 0.6138248 0.9955963 
1 1 1  -11    8   30 o   12.269   0.4933  151.037   12.101  156.177   17.165  145.959   17.062   12.477   0.6879   12.061   0.7073 0.4161797 0.9866332 
1 1 1  -11    8   31 o   17.870   0.5540  324.852   18.815  306.789   31.570  334.802   23.431   17.467   0.9037   18.272   0.6412 -0.8049984 1.108046 
1 1 1  -11    8   32 o   24.671   0.5730  618.897   26.669  590.490   45.551  633.712   32.896   24.213   0.9406   25.130   0.6545 -0.9168835 1.145939 
1 1 1  -11    8   33 o   3.7216   0.9650   10.722   9.9041   0.0000   16.079   17.277   12.572   3.2716   1.3949   4.1717   1.3337 -0.9001462 1.929919 
1 1 1  -11    8   34 o   17.361   0.5845  313.784   18.941  272.300   32.121  335.897   23.452   16.429   0.9776   18.293   0.6410 -1.863760 1.169007 
1 1 1  -11    8   35 f   37.079   0.6646  1391.99   46.622  1372.52   79.852  1402.05   57.426   36.827   1.0842   37.331   0.7691 -0.5044479 1.329279 
1 1 1  -11    8   36 o   5.8874   1.0036   38.090   11.408   30.660   19.322   42.066   14.135   5.4300   1.6406   6.3447   1.1565 -0.9146881 2.007282 
1 1 1  -11    8   37 o   25.890   0.6381  699.019   30.120  619.462   53.619  735.698   36.407   24.725   1.0843   27.055   0.6729 -2.329390 1.276107 
1 1 1  -11    8   38 o   24.475   0.6096  598.927   27.752  618.941   49.692  589.854   33.456   24.731   1.0047   24.219   0.6907 0.5125389 1.219183 
1 1 1  -11    8   39 o   16.465   0.6524  280.523   19.343  259.175   35.580  289.480   23.046   15.968   1.1141   16.962   0.6793 -0.9939747 1.304849 
1 1 1  -11    8   40 f   28.603   0.6037  824.854   33.012  820.434   41.014  832.985   55.630   28.538   0.7186   28.668   0.9702 -0.1307621 1.207368 
1 1 1  -11    8   41 o   8.8275   0.7791   78.492   13.393   75.481   16.957   83.486   21.836   8.6221   0.9833   9.0329   1.2087 -0.4108324 1.558147 
1 1 1  -11    8   42 o   12.941   0.6204  164.656   15.744  145.337   20.001  196.121   25.526   11.982   0.8347   13.900   0.9182 -1.918909 1.240853 
1 1 1  -11    8   43 f   7.2909   1.0927   55.394   14.342   53.432   16.894   60.457   27.139   7.2055   1.1723   7.3763   1.8444 -0.1707096 2.185471 
1 1 1  -11    8   44 o   35.178   0.6962  1262.41   45.653  1253.80   55.298  1280.84   80.904   35.140   0.7868   35.217   1.1487 -0.7669449E-01 1.392302 
1 1 1  -11    8   45 o   12.749   0.7491  166.158   17.447  163.766   20.765  171.898   32.171   12.675   0.8192   12.823   1.2545 -0.1479816 1.498228 
1 1 1  -11    8   46 o   14.081   0.6500  207.017   17.418  192.343   28.917  215.373   21.821   13.620   1.0616   14.542   0.7503 -0.9223738 1.299951 
1 1 1  -11    8   47 o   5.2543   1.1113   30.048   12.282   34.775   20.107   27.234   15.512   5.5474   1.6730   4.9612   1.4633 0.5862284 2.222683 
1 1 1  -11    8   48 o   20.644   0.6106  447.223   23.865  418.397   40.105  463.026   29.695   20.003   1.0025   21.284   0.6976 -1.280893 1.221297 
1 1 1  -11    8   49 o   8.8603   0.6878   82.640   12.177   87.803   17.527   77.822   16.930   9.1337   0.9595   8.5869   0.9858 0.5467377 1.375649 
1 1 1  -11    8   50 o   11.215   0.5970  131.943   13.338  143.277   18.720  120.256   19.010   11.732   0.7978   10.698   0.8884 1.034098 1.194059 
1 1 1  -11    8   51 o   10.854   0.6442  125.942   13.852  119.625   20.706  131.059   18.635   10.554   0.9810   11.153   0.8354 -0.5988255 1.288496 
1 1 1  -11    8   52 o   5.6532   0.9769   37.060   11.425   58.361   17.618   21.603   15.008   7.0490   1.2975   4.2574   1.4609 2.791694 1.953894 
1 1 1  -11    9    1 o   27.089   0.4958  734.858   26.846  756.542   37.803  712.796   38.130   27.493   0.6875   26.685   0.7144 0.8076706 0.9915093 
1 1 1  -11    9    2 o   11.849   0.4682  140.704   11.076  149.886   15.640  131.467   15.688   12.238   0.6390   11.461   0.6844 0.7772570 0.9363467 
1 1 1  -11    9    3 o   15.850   0.4503  251.637   14.259  263.990   20.108  239.141   20.224   16.242   0.6190   15.458   0.6542 0.7839689 0.9006174 
1 1 1  -11    9    4 o   8.2905   0.5200   69.117   8.5628   59.850   12.112   78.376   12.107   7.7319   0.7833   8.8492   0.6841 -1.117316 1.039932 
1 1 1  -11    9    5 f   21.988   0.4534  484.020   19.933  495.384   28.041  472.413   28.339   22.249   0.6302   21.727   0.6522 0.5225201 0.9068856 
1 1 1  -11    9    6 o   23.453   0.4542  550.698   21.268  511.373   29.912  590.907   30.247   22.605   0.6616   24.300   0.6224 -1.695446 0.9083456 
1 1 1  -11    9    7 o   70.984   0.8410  5051.16  119.395  4999.26  168.626  5103.33  169.075   70.618   1.1939   71.350   1.1848 -0.7326355 1.682047 
1 1 1  -11    9    8 o   30.436   0.4824  926.965   29.360  904.038   41.301  950.386   41.744   30.055   0.6871   30.816   0.6773 -0.7611485 0.9647945 
1 1 1  -11    9    9 o   45.388   0.5964  2062.50   54.131  2067.95   76.152  2056.95   76.959   45.449   0.8378   45.327   0.8489 0.1217461 1.192714 
1 1 1  -11    9   10 o   27.169   0.4549  738.543   24.684  689.171   34.590  789.783   35.238   26.243   0.6590   28.095   0.6271 -1.851278 0.9097205 
1 1 1  -11    9   11 o   2.5609   0.7373   1.7672   6.1688  -3.7179   9.5048   5.7593   8.1086   2.3063   1.0257   2.8154   1.0594 -0.5090194 1.474577 
1 1 1  -11    9   12 f   29.395   0.5560  851.475   31.350  911.315   53.176  819.596   38.813   30.171   0.8813   28.619   0.6781 1.551853 1.111948 
1 1 1  -11    9   13 o   33.397   0.6056  1129.76   38.272  1074.92   64.956  1158.92   47.367   32.762   0.9913   34.031   0.6959 -1.268440 1.211222 
1 1 1  -11    9   14 o   66.437   0.9642  4445.68  120.900  4363.63  207.965  4487.57  148.589   65.943   1.5769   66.931   1.1100 -0.9886703 1.928368 
1 1 1  -11    9   15 o   29.186   0.5576  851.717   31.009  855.388   52.604  849.762   38.388   29.230   0.8998   29.142   0.6586 0.8846092E-01 1.115129 
1 1 1  -11    9   16 o   65.320   0.9589  4307.46  117.348  4361.41  143.312  4197.69  204.426   65.979   1.0860   64.661   1.5808 1.318115 1.917886 
1 1 1  -11    9   17 o   71.180   1.0032  5033.49  134.997  4932.15  165.002  5238.67  234.779   70.146   1.1761   72.214   1.6256 -2.068771 2.006432 
1 1 1  -11    9   18 o   36.306   0.6269  1314.95   42.865  1305.23   52.345  1334.74   74.682   36.111   0.7248   36.501   1.0230 -0.3893280 1.253739 
1 1 1  -11    9   19 o   55.515   0.8442  3116.86   87.854  3169.68  107.483  3010.53  152.495   56.255   0.9553   54.774   1.3920 1.480045 1.688311 
1 1 1  -11    9   20 o   18.573   0.4358  345.360   16.181  356.307   22.837  334.323   22.931   18.869   0.6051   18.277   0.6273 0.5918751 0.8716281 
1 1 1  -11    9   21 o   38.144   0.6735  1487.76   47.776  1543.35   58.361  1374.81   83.185   39.262   0.7432   37.027   1.1233 2.234604 1.346913 
1 1 1  -11    9   22 o   41.705   0.6897  1728.73   54.055  1701.32   65.743  1785.93   94.972   41.215   0.7976   42.195   1.1254 -0.9802246 1.379338 
1 1 1  -11    9   23 o   46.635   0.7352  2149.33   64.696  2088.48   78.781  2275.36  113.377   45.656   0.8628   47.614   1.1906 -1.957806 1.470324 
1 1 1  -11    9   24 o   23.235   0.5466  543.874   24.041  531.462   41.061  550.348   29.655   23.025   0.8917   23.445   0.6324 -0.4197750 1.093168 
1 1 1  -11    9   25 o   18.804   0.5389  355.953   19.180  349.451   32.811  359.327   23.639   18.666   0.8789   18.942   0.6240 -0.2759666 1.077895 
1 1 1  -11    9   26 o   33.961   0.6188  1153.93   39.827  1167.21   68.442  1147.13   48.972   34.091   1.0038   33.832   0.7238 0.2596703 1.237519 
1 1 1  -11    9   27 o   13.404   0.5796  184.152   14.659  168.113   24.721  192.851   18.205   12.936   0.9555   13.872   0.6562 -0.9358568 1.159112 
1 1 1  -11    9   28 o   24.547   0.5659  610.553   26.206  587.089   44.865  622.703   32.285   24.169   0.9281   24.924   0.6477 -0.7541962 1.131789 
1 1 1  -11    9   29 o   29.886   0.5868  888.885   33.337  923.758   57.295  871.035   40.990   30.305   0.9453   29.467   0.6955 0.8382034 1.173616 
1 1 1  -11    9   30 o   25.905   0.5653  668.480   27.875  691.513   47.715  656.546   34.346   26.225   0.9097   25.585   0.6712 0.6400890 1.130527 
1 1 1  -11    9   31 o   23.702   0.5579  561.296   25.170  574.271   42.985  554.526   31.050   23.893   0.8995   23.511   0.6603 0.3821201 1.115894 
1 1 1  -11    9   32 f   19.522   0.5648  389.779   20.765  362.829   35.351  403.974   25.657   18.979   0.9313   20.065   0.6394 -1.085733 1.129677 
1 1 1  -11    9   33 o   22.434   0.4664  505.023   20.919  521.315   29.684  488.950   29.484   22.794   0.6511   22.073   0.6679 0.7208385 0.9327487 
1 1 1  -11    9   34 o   19.818   0.4666  394.730   18.478  384.472   26.413  404.564   25.861   19.563   0.6751   20.072   0.6442 -0.5087547 0.9331113 
1 1 1  -11    9   35 o   13.497   0.5009  183.012   13.516  189.232   19.400  177.145   18.841   13.720   0.7070   13.274   0.7097 0.4456654 1.001722 
1 1 1  -11    9   36 o   8.6490   0.6401   76.487   10.863   92.842   15.306   59.887   15.420   9.6018   0.7970   7.6962   1.0018 1.905668 1.280188 
1 1 1  -11    9   37 o   5.3979   1.0810   31.726   11.865   23.747   21.679   35.137   14.177   5.0294   1.7540   5.7664   1.2641 -0.7370410 2.162087 
1 1 1  -11    9   38 o   13.453   0.6500  177.143   16.193  198.074   29.754  168.335   19.301   13.977   1.0644   12.930   0.7464 1.046625 1.300004 
1 1 1  -11    9   39 o   5.4166   1.1312   30.731   12.413   29.015   22.976   31.438   14.751   5.3973   1.8078   5.4359   1.3602 -0.3862715E-01 2.262350 
1 1 1  -11    9   40 o   2.8606   0.8908  -5.1297   10.298   2.6358   13.515 -15.8795   15.901   3.1340   1.3040   2.5873   1.2140 0.5466602 1.781613 
1 1 1  -11    9   41 o   11.734   0.6524  136.357   14.939  125.757   18.856  154.226   24.483   11.149   0.8457   12.319   0.9937 -1.170408 1.304833 
1 1 1  -11    9   42 o   13.429   0.6349  182.576   16.534  181.206   20.938  184.845   26.951   13.386   0.7821   13.472   1.0003 -0.8588314E-01 1.269727 
1 1 1  -11    9   43 o   10.205   0.6219  105.964   12.692  107.839   18.038  104.125   17.862   10.295   0.8761   10.115   0.8830 0.1801929 1.243831 
1 1 1  -11    9   44 f   4.8523   1.1263   25.460   13.501   34.360   15.933   2.7939   25.427   5.6126   1.4187   4.0919   1.7497 1.520699 2.252544 
1 1 1  -11    9   45 o   6.1200   1.1824   38.993   13.746   34.620   16.182   50.327   26.052   5.6050   1.4368   6.6350   1.8784 -1.029997 2.364897 
1 1 1  -11    9   46 o   4.5595   1.2308   17.890   15.288   16.121   19.505   20.710   24.619   4.3120   1.6383   4.8070   1.8372 -0.4950056 2.461550 
1 1 1  -11    9   47 o   4.8791   1.1017   26.424   12.063   22.151   19.926   28.896   15.156   4.6674   1.6766   5.0908   1.4297 -0.4234180 2.203399 
1 1 1  -11    9   48 o   9.8928   0.7430  100.794   14.279  113.409   23.649   93.556   17.914   10.320   1.1458   9.4654   0.9463 0.8546705 1.486001 
1 1 1  -11    9   49 o   2.9071   0.8689  -7.2809   10.173 -26.9329   14.192   13.488   14.590   2.0329   0.9997   3.7813   1.4214 -1.748425 1.737757 
1 1 1  -11    9   50 o   10.325   0.6638  113.580   13.604  107.304   20.129  118.857   18.458   10.019   1.0045   10.632   0.8681 -0.6127958 1.327650 
1 1 1  -11    9   51 o   11.212   0.8153  140.891   16.881  144.782   20.588  132.909   29.487   11.675   0.8817   10.749   1.3716 0.9263601 1.630563 
1 1 1  -11   10    1 o   52.871   0.6857  2799.74   72.506  2770.28  102.224  2829.57  102.857   52.590   0.9719   53.151   0.9676 -0.5601959 1.371431 
1 1 1  -11   10    2 f   42.702   0.6011  1826.46   51.315  1878.19   72.338  1774.06   72.804   43.312   0.8351   42.092   0.8648 1.219566 1.202192 
1 1 1  -11   10    3 o   37.245   0.5534  1388.54   41.219  1379.52   57.995  1397.76   58.594   37.122   0.7811   37.367   0.7840 -0.2443848 1.106751 
1 1 1  -11   10    4 o   59.239   0.7377  3515.91   87.394  3535.58  123.332  3496.07  123.858   59.406   1.0380   59.072   1.0484 0.3339233 1.475329 
1 1 1  -11   10    5 o   70.955   0.8431  5046.64  119.645  5032.51  168.887  5060.88  169.521   70.855   1.1918   71.054   1.1929 -0.1992798 1.686215 
1 1 1  -11   10    6 o   41.380   0.5723  1714.09   47.360  1694.55   66.707  1733.94   67.251   41.143   0.8107   41.618   0.8080 -0.4756775 1.144551 
1 1 1  -11   10    7 o   81.561   0.9446  6671.19  154.081  6584.08  217.609  6758.77  218.198   81.026   1.3428   82.096   1.3289 -1.070251 1.889240 
1 1 1  -11   10    8 o   93.169   1.0575  8710.15  197.045  8627.31  278.303  8793.42  279.026   92.724   1.5007   93.615   1.4903 -0.8906021 2.114965 
1 1 1  -11   10    9 o   64.190   0.7679  4127.42   98.577  4043.99  138.933  4212.00  139.890   63.536   1.0933   64.844   1.0787 -1.307919 1.535867 
1 1 1  -11   10   10 o   54.252   0.6759  2946.98   73.330  2901.74  103.221  2993.08  104.196   53.832   0.9587   54.673   0.9529 -0.8411064 1.351742 
1 1 1  -11   10   11 o   49.927   0.7765  2509.56   73.301  2458.68  125.568  2535.85   90.280   49.526   1.2677   50.327   0.8969 -0.8010254 1.552902 
1 1 1  -11   10   12 o   79.425   1.1235  6358.21  168.293  6249.76  289.983  6413.28  206.655   78.863   1.8385   79.986   1.2918 -1.123665 2.246992 
1 1 1  -11   10   13 o   53.243   0.8068  2848.86   81.283  2812.39  139.304  2867.68  100.087   52.968   1.3150   53.518   0.9351 -0.5500336 1.613556 
1 1 1  -11   10   14 o   42.744   0.6925  1836.49   56.140  1807.79   95.682  1851.56   69.328   42.479   1.1262   43.009   0.8060 -0.5305061 1.384909 
1 1 1  -11   10   15 o   19.625   0.5395  399.176   19.308  421.324   23.347  351.248   34.344   20.521   0.5689   18.729   0.9169 1.791903 1.079019 
1 1 1  -11   10   16 o   34.338   0.6311  1202.44   40.163  1241.02   48.845  1121.93   70.572   35.213   0.6936   33.463   1.0545 1.750378 1.262111 
1 1 1  -11   10   17 o   23.569   0.5332  556.440   23.527  557.194   28.627  554.870   41.299   23.597   0.6066   23.540   0.8772 0.5748367E-01 1.066498 
1 1 1  -11   10   18 o   53.025   0.8041  2814.19   80.252  2806.70   98.060  2829.39  139.652   52.938   0.9262   53.111   1.3147 -0.1729736 1.608185 
1 1 1  -11   10   19 o   40.985   0.5532  1681.61   45.343  1652.85   63.749  1711.06   64.507   40.630   0.7845   41.339   0.7802 -0.7094917 1.106430 
1 1 1  -11   10   20 o   22.652   0.4388  513.784   19.866  533.235   28.058  494.232   28.131   23.083   0.6078   22.222   0.6330 0.8609657 0.8775162 
1 1 1  -11   10   21 o   27.958   0.5663  765.414   29.807  733.418   36.107  833.865   52.813   27.067   0.6670   28.848   0.9154 -1.780676 1.132582 
1 1 1  -11   10   22 o   22.459   0.5616  505.516   23.401  505.990   28.248  504.481   41.778   22.483   0.6282   22.436   0.9311 0.4712677E-01 1.123173 
1 1 1  -11   10   23 o   15.171   0.6562  230.067   19.832  223.842   26.736  237.682   29.571   14.944   0.8945   15.397   0.9603 -0.4524603 1.312366 
1 1 1  -11   10   24 o   15.548   0.6652  243.239   20.588  250.792   28.062  234.436   30.297   15.813   0.8873   15.283   0.9912 0.5298538 1.330317 
1 1 1  -11   10   25 o   14.722   0.5549  213.618   15.513  228.799   26.910  206.064   18.984   15.102   0.8910   14.342   0.6618 0.7595215 1.109897 
1 1 1  -11   10   26 o   23.112   0.5634  546.806   24.380  503.352   41.857  569.119   29.993   22.390   0.9347   23.834   0.6292 -1.444399 1.126777 
1 1 1  -11   10   27 o   44.703   0.7290  2016.20   61.516  1991.65  105.932  2028.70   75.562   44.453   1.1915   44.953   0.8405 -0.4999962 1.458099 
1 1 1  -11   10   28 f   22.740   0.5352  507.371   23.317  558.702   39.882  480.712   28.741   23.585   0.8455   21.896   0.6563 1.688698 1.070343 
1 1 1  -11   10   29 o   11.859   0.5027  141.150   11.914  139.635   17.102  142.579   16.607   11.796   0.7249   11.921   0.6965 -0.1253099 1.005317 
1 1 1  -11   10   30 o   17.352   0.4565  301.927   15.841  301.300   22.427  302.552   22.378   17.333   0.6469   17.370   0.6442 -0.3618050E-01 0.9129498 
1 1 1  -11   10   31 o   35.266   0.5267  1249.46   37.144  1222.54   52.547  1276.36   52.511   34.885   0.7532   35.648   0.7365 -0.7631798 1.053427 
1 1 1  -11   10   32 o   14.740   0.4816  217.959   14.193  226.361   20.308  209.935   19.844   15.018   0.6761   14.462   0.6861 0.5559435 0.9632192 
1 1 1  -11   10   33 o   36.217   0.5380  1318.54   38.970  1319.49   55.264  1317.59   54.960   36.230   0.7627   36.204   0.7590 0.2525330E-01 1.076014 
1 1 1  -11   10   34 o   36.518   0.5413  1341.59   39.526  1373.64   55.989  1309.75   55.809   36.955   0.7575   36.081   0.7734 0.8740501 1.082585 
1 1 1  -11   10   35 o   8.2080   0.6504   69.130   10.442   53.216   14.889   84.534   14.649   7.2536   1.0263   9.1625   0.7994 -1.908920 1.300897 
1 1 1  -11   10   36 o   18.122   0.4779  330.388   17.303  314.748   24.563  345.793   24.378   17.693   0.6941   18.551   0.6571 -0.8572464 0.9558128 
1 1 1  -11   10   37 o   16.260   0.6323  268.832   18.640  262.080   34.407  271.636   22.176   16.082   1.0698   16.438   0.6745 -0.3561020 1.264677 
1 1 1  -11   10   38 f   17.183   0.6183  295.688   19.528  304.562   35.696  291.898   23.328   17.332   1.0297   17.033   0.6848 0.2992725 1.236657 
1 1 1  -11   10   39 o   32.254   0.7447  1054.52   47.935  1082.21   70.463  1030.67   65.401   32.635   1.0795   31.873   1.0260 0.7622776 1.489300 
1 1 1  -11   10   40 o   3.4837   0.9761   4.1548   11.155   15.450   14.552 -11.9364   17.369   4.0888   1.4365   2.8787   1.3220 1.210163 1.952223 
1 1 1  -11   10   41 o   19.874   0.5806  397.616   22.335  391.891   28.149  407.347   36.698   19.710   0.7141   20.038   0.9157 -0.3286781 1.161222 
1 1 1  -11   10   42 o   21.445   0.4942  464.314   21.194  459.855   29.975  468.772   29.972   21.341   0.7023   21.549   0.6954 -0.2079449 0.9883633 
1 1 1  -11   10   43 o   18.351   0.5054  341.466   18.515  323.688   26.468  358.499   25.908   17.874   0.7404   18.828   0.6880 -0.9532604 1.010739 
1 1 1  -11   10   44 o   27.227   0.6348  739.929   32.498  707.745   39.336  809.125   57.679   26.406   0.7448   28.047   1.0283 -1.640865 1.269675 
1 1 1  -11   10   45 o   18.823   0.7205  361.641   26.912  332.804   35.461  400.812   41.329   17.967   0.9868   19.678   1.0501 -1.711382 1.441030 
1 1 1  -11   10   46 o   11.252   0.7935  130.337   16.035  127.819   18.857  136.916   30.476   11.164   0.8445   11.340   1.3437 -0.1761026 1.587076 
1 1 1  -11   10   47 o   9.5553   0.7890   96.295   14.747   94.993   23.276   97.168   19.062   9.4493   1.2316   9.6614   0.9865 -0.2121477 1.577997 
1 1 1  -11   10   48 o   14.066   0.7771  210.310   21.712  206.551   28.977  215.121   32.785   13.970   1.0371   14.161   1.1576 -0.1912003 1.554217 
1 1 1  -11   10   49 o   6.3412   1.2229   45.566   15.701   33.603   19.603   66.978   26.224   5.3056   1.6617   7.3769   1.7946 -2.071348 2.445755 
1 1 1  -11   10   50 o   7.4744   1.1023   69.350   14.976   73.830   18.013   59.320   26.954   8.2405   1.0929   6.7083   1.9146 1.532213 2.204608 
1 1 1  -11   10   51 o   5.8483   1.1630   39.660   14.092   26.850   17.500   63.286   23.766   4.6783   1.5777   7.0183   1.7091 -2.339940 2.325974 
1 1 1  -11   11    1 o   39.146   0.5747  1534.10   44.989  1544.83   63.409  1523.21   63.840   39.285   0.8071   39.008   0.8183 0.2764435 1.149323 
1 1 1  -11   11    2 o   12.371   0.4766  153.100   11.784  161.081   16.828  145.420   16.508   12.687   0.6632   12.055   0.6847 0.6327782 0.9532233 
1 1 1  -11   11    3 o   47.224   0.6322  2232.74   59.707  2207.11   84.118  2258.77   84.762   46.951   0.8958   47.497   0.8923 -0.5465584 1.264380 
1 1 1  -11   11    4 o   15.280   0.4525  233.666   13.825  235.693   19.383  231.567   19.723   15.348   0.6315   15.212   0.6483 0.1351824 0.9049805 
1 1 1  -11   11    5 o   91.200   1.0410  8344.73  189.853  8204.87  268.198  8485.21  268.788   90.431   1.4829   91.968   1.4613 -1.536285 2.081918 
1 1 1  -11   11    6 o   63.140   0.7674  3994.18   96.888  4053.45  136.635  3934.23  137.409   63.613   1.0740   62.668   1.0963 0.9446907 1.534707 
1 1 1  -11   11    7 o   44.372   0.5977  1970.73   53.038  1930.86   74.667  2011.34   75.352   43.918   0.8501   44.825   0.8405 -0.9064636 1.195450 
1 1 1  -11   11    8 o   68.332   0.8101  4678.21  110.714  4642.11  156.187  4714.66  156.962   68.067   1.1473   68.597   1.1441 -0.5302505 1.620252 
1 1 1  -11   11    9 f   24.419   0.4469  596.680   21.820  598.878   30.510  594.378   31.218   24.465   0.6235   24.372   0.6404 0.9248352E-01 0.8938429 
1 1 1  -11   11   10 f   23.475   0.5369  558.292   23.958  529.356   40.237  574.186   29.821   22.995   0.8749   23.955   0.6224 -0.9604759 1.073718 
1 1 1  -11   11   11 o   38.278   0.6476  1465.08   47.182  1472.84   80.254  1460.99   58.326   38.348   1.0464   38.207   0.7633 0.1408195 1.295196 
1 1 1  -11   11   12 o   14.066   0.4915  195.977   13.442  206.449   21.986  189.727   16.986   14.362   0.7654   13.770   0.6167 0.5919361 0.9829624 
1 1 1  -11   11   13 o   64.324   0.9426  4187.82  114.236  4030.88  196.174  4268.34  140.519   63.374   1.5478   65.275   1.0764 -1.901360 1.885237 
1 1 1  -11   11   14 o   87.349   1.2302  7720.76  202.354  7509.59  348.699  7827.98  248.471   86.367   2.0187   88.332   1.4065 -1.964119 2.460344 
1 1 1  -11   11   15 o   69.135   0.9914  4774.07  128.968  4731.89  157.306  4860.54  225.246   68.710   1.1447   69.559   1.6191 -0.8486176 1.982882 
1 1 1  -11   11   16 f   13.474   0.5405  186.461   13.454  194.823   16.377  169.102   23.597   13.954   0.5868   12.995   0.9079 0.9591150 1.081067 
1 1 1  -11   11   17 o   21.944   0.5188  476.315   21.426  465.615   26.052  498.679   37.665   21.571   0.6039   22.317   0.8439 -0.7459278 1.037655 
1 1 1  -11   11   18 o   14.476   0.5199  208.169   14.277  204.754   17.525  214.908   24.617   14.304   0.6126   14.649   0.8402 -0.3454781 1.039819 
1 1 1  -11   11   19 o   25.199   0.5499  632.726   26.260  645.544   45.240  626.213   32.250   25.386   0.8910   25.013   0.6447 0.3726921 1.099801 
1 1 1  -11   11   20 o   26.137   0.5547  686.714   27.307  676.424   47.213  691.886   33.474   25.983   0.9085   26.291   0.6366 -0.3081875 1.109358 
1 1 1  -11   11   21 o   13.483   0.5621  184.314   14.309  175.214   24.392  189.089   17.669   13.222   0.9224   13.744   0.6428 -0.5212288 1.124260 
1 1 1  -11   11   22 o   56.235   0.9805  3178.25  110.262  3108.70  154.798  3249.89  157.094   55.610   1.3918   56.861   1.3814 -1.251076 1.960983 
1 1 1  -11   11   23 o   38.965   0.7713  1523.31   60.063  1443.64   83.690  1607.93   86.251   37.913   1.1037   40.016   1.0777 -2.103287 1.542592 
1 1 1  -11   11   24 o   33.999   0.7250  1160.59   49.277  1155.56   68.542  1165.98   70.893   33.924   1.0102   34.073   1.0403 -0.1484451 1.450099 
1 1 1  -11   11   25 o   41.936   0.7038  1784.44   55.524  1712.42   95.526  1821.18   68.234   41.257   1.1577   42.614   0.8006 -1.356567 1.407553 
1 1 1  -11   11   26 o   43.283   0.7108  1890.12   58.111  1862.67   99.875  1904.18   71.451   43.006   1.1612   43.559   0.8202 -0.5538254 1.421621 
1 1 1  -11   11   27 o   29.041   0.5832  844.266   32.126  854.739   55.118  838.878   39.537   29.158   0.9452   28.923   0.6835 0.2351379 1.166394 
1 1 1  -11   11   28 o   16.513   0.5538  279.587   17.204  256.131   29.214  292.040   21.287   15.960   0.9153   17.067   0.6236 -1.107511 1.107524 
1 1 1  -11   11   29 o   17.816   0.4521  318.260   16.109  323.512   22.817  313.039   22.747   17.963   0.6351   17.669   0.6437 0.2937851 0.9042823 
1 1 1  -11   11   30 o   6.4443   0.7064   41.757   9.0854   45.757   13.148   38.102   12.569   6.7402   0.9753   6.1485   1.0221 0.5916929 1.412803 
1 1 1  -11   11   31 o   14.753   0.4735  218.564   13.961  210.388   19.778  226.684   19.711   14.476   0.6831   15.029   0.6558 -0.5524988 0.9469165 
1 1 1  -11   11   32 f   36.438   0.5396  1334.64   39.297  1276.86   55.631  1392.18   55.518   35.647   0.7803   37.230   0.7456 -1.582642 1.079266 
1 1 1  -11   11   33 o   21.771   0.4652  476.047   20.256  474.578   28.719  477.501   28.573   21.737   0.6606   21.805   0.6552 -0.6762505E-01 0.9304209 
1 1 1  -11   11   34 o   9.6309   0.5849   93.725   11.229   87.818   16.194   99.195   15.583   9.3342   0.8675   9.9275   0.7849 -0.5933075 1.169816 
1 1 1  -11   11   35 o   5.1477   0.9303   28.063   9.6937   32.939   13.652   23.105   13.767   5.5840   1.2532   4.7114   1.3754 0.8725257 1.860692 
1 1 1  -11   11   36 o   20.565   0.6001  427.639   22.845  423.166   40.829  429.677   27.564   20.454   0.9980   20.676   0.6666 -0.2215748 1.200170 
1 1 1  -11   11   37 o   13.565   0.6208  171.514   15.788  227.731   29.110  148.085   18.792   15.005   0.9700   12.125   0.7750 2.880258 1.241552 
1 1 1  -11   11   38 o   18.562   0.6237  352.564   21.130  336.975   38.354  359.357   25.319   18.223   1.0523   18.901   0.6698 -0.6771164 1.247412 
1 1 1  -11   11   39 o   14.507   0.6171  219.264   17.049  237.471   21.642  189.483   27.680   15.353   0.7048   13.661   1.0131 1.692275 1.234142 
1 1 1  -11   11   40 o   14.486   0.6115  214.749   17.072  221.867   21.655  203.061   27.751   14.832   0.7300   14.141   0.9813 0.6910238 1.223040 
1 1 1  -11   11   41 o   7.5968   0.8795   57.877   12.806   44.881   16.489   77.628   20.328   6.4897   1.3154   8.7039   1.1678 -2.214211 1.759000 
1 1 1  -11   11   42 o   24.637   0.5015  613.606   24.711  621.770   35.094  605.578   34.802   24.800   0.7075   24.474   0.7110 0.3263626 1.003065 
1 1 1  -11   11   43 o   13.113   0.5742  174.935   15.041  177.810   20.868  171.826   21.699   13.231   0.7886   12.995   0.8349 0.2366123 1.148447 
1 1 1  -11   11   44 o   9.7929   0.8867  102.659   15.196  105.505   17.828   95.096   29.059   10.157   0.8776   9.4284   1.5410 0.7289000 1.773390 
1 1 1  -11   11   45 o   25.570   0.6411  658.539   30.545  636.477   36.752  707.809   54.923   25.007   0.7348   26.134   1.0508 -1.126684 1.282249 
1 1 1  -11   11   46 o   8.0394   1.0802   80.536   14.719   91.623   17.371   52.309   27.716   9.4213   0.9219   6.6575   1.9538 2.763764 2.160424 
1 1 1  -11   11   47 o   3.9124   1.1459   6.9939   14.150   2.0470   17.603   16.027   23.787   3.3791   1.4506   4.4458   1.7744 -1.066699 2.291876 
1 1 1  -11   11   48 o   7.1734   1.1906   60.682   16.504   56.985   21.187   66.389   26.321   6.9753   1.5580   7.3715   1.8007 -0.3962164 2.381206 
1 1 1  -11   11   49 o   10.488   0.9718  123.526   20.302  127.768   27.892  118.745   29.608   10.741   1.2984   10.235   1.4463 0.5051584 1.943657 
1 1 1  -11   11   50 o   4.3158   1.0553   21.207   11.113   24.715   16.201   18.090   15.271   4.5687   1.5178   4.0630   1.4667 0.5057096 2.110674 
1 1 1  -11   11   51 o   5.8369   1.0377   42.047   12.103   42.964   17.088   41.124   17.143   5.9118   1.4551   5.7619   1.4799 0.1499071 2.075387 
1 1 1  -11   12    1 o   24.446   0.4829  598.287   23.597  621.417   33.338  575.063   33.406   24.920   0.6689   23.972   0.6968 0.9481297 0.9658739 
1 1 1  -11   12    2 o   98.317   1.1202  9702.05  220.253  9783.45  311.202  9620.36  311.768   98.732   1.5760   97.902   1.5923 0.8300552 2.240320 
1 1 1  -11   12    3 o   21.928   0.4635  481.193   20.325  487.925   28.687  474.409   28.800   22.082   0.6496   21.774   0.6613 0.3082447 0.9269881 
1 1 1  -11   12    4 o   49.020   0.6489  2407.06   63.586  2478.27   89.585  2334.75   90.268   49.753   0.9003   48.288   0.9347 1.464355 1.297757 
1 1 1  -11   12    5 o   25.787   0.4678  665.485   24.122  675.515   33.996  655.316   34.233   25.982   0.6542   25.591   0.6689 0.3917618 0.9356089 
1 1 1  -11   12    6 o   11.383   0.4667  130.446   10.561  141.851   14.626  118.023   15.265   11.907   0.6142   10.860   0.7028 1.046927 0.9333538 
1 1 1  -11   12    7 o   54.724   0.6881  2998.74   75.306  2986.44  106.023  3011.26  106.982   54.611   0.9707   54.837   0.9755 -0.2261429 1.376154 
1 1 1  -11   12    8 o   60.432   0.7335  3658.94   88.615  3752.84  124.860  3563.64  125.784   61.215   1.0199   59.649   1.0544 1.566109 1.466905 
1 1 1  -11   12    9 o   66.927   0.9962  4546.94  125.194  4328.16  215.753  4658.00  153.720   65.665   1.6428   68.189   1.1272 -2.524147 1.992335 
1 1 1  -11   12   10 o   45.670   0.7375  2103.77   63.682  2043.22  108.869  2135.26   78.516   45.156   1.2055   46.185   0.8500 -1.029613 1.475031 
1 1 1  -11   12   11 o   12.494   0.4913  152.753   12.066  174.700   19.337  138.760   15.441   13.212   0.7318   11.776   0.6556 1.436250 0.9825279 
1 1 1  -11   12   12 o   99.574   1.3730  9972.66  258.271  9983.58  445.509  9967.14  316.969   99.516   2.2384   99.632   1.5907 -0.1161499 2.746025 
1 1 1  -11   12   13 o   94.728   1.3122  9028.64  234.831  9019.03  404.832  9033.50  288.290   94.599   2.1397   94.858   1.5196 -0.2585526 2.624417 
1 1 1  -11   12   14 o   51.020   0.7962  2617.39   75.801  2632.92   92.074  2584.75  133.529   51.276   0.8978   50.764   1.3152 0.5122070 1.592446 
1 1 1  -11   12   15 o   22.475   0.6242  505.821   28.053  507.269   39.359  504.326   39.995   22.508   0.8743   22.442   0.8911 0.6596947E-01 1.248406 
1 1 1  -11   12   16 o   27.531   0.6536  759.589   35.969  776.928   50.390  741.577   51.359   27.853   0.9046   27.210   0.9438 0.6428185 1.307269 
1 1 1  -11   12   17 o   50.305   0.9011  2539.19   90.653  2546.46  127.509  2531.76  128.906   50.378   1.2655   50.231   1.2831 0.1479073 1.802219 
1 1 1  -11   12   18 o   47.144   0.7405  2220.52   66.067  2250.51  113.953  2205.34   81.085   47.365   1.2029   46.923   0.8640 0.4419632 1.481076 
1 1 1  -11   12   19 o   25.472   0.5489  646.216   26.614  661.265   45.455  638.364   32.830   25.691   0.8846   25.253   0.6500 0.4381084 1.097764 
1 1 1  -11   12   20 f   29.662   0.5778  876.171   32.511  897.475   55.936  865.303   39.952   29.924   0.9346   29.399   0.6795 0.5257797 1.155524 
1 1 1  -11   12   21 o   14.021   0.5597  201.467   14.714  183.382   25.119  210.915   18.155   13.526   0.9285   14.515   0.6254 -0.9890842 1.119491 
1 1 1  -11   12   22 o   35.996   0.6334  1281.30   42.902  1247.58   52.117  1352.17   75.563   35.288   0.7385   36.705   1.0293 -1.416733 1.266834 
1 1 1  -11   12   23 o   47.655   0.7600  2277.85   67.983  2271.14   82.857  2291.67  118.920   47.585   0.8706   47.725   1.2459 -0.1399689 1.519937 
1 1 1  -11   12   24 o   26.589   0.5759  701.284   28.645  687.583   34.661  730.801   50.875   26.197   0.6616   26.981   0.9428 -0.7841568 1.151755 
1 1 1  -11   12   25 o   8.8556   0.8235   85.601   12.188   92.282   14.388   68.624   22.935   9.5926   0.7499   8.1186   1.4664 1.473990 1.647077 
1 1 1  -11   12   26 o   23.051   0.5543  541.440   24.071  508.180   41.058  558.859   29.713   22.488   0.9129   23.613   0.6292 -1.124659 1.108694 
1 1 1  -11   12   27 o   17.352   0.5375  297.532   17.744  317.221   30.621  287.577   21.773   17.768   0.8617   16.935   0.6428 0.8325157 1.075045 
1 1 1  -11   12   28 f   20.564   0.5450  427.189   21.226  416.113   36.170  433.008   26.215   20.346   0.8889   20.782   0.6307 -0.4357510 1.089926 
1 1 1  -11   12   29 o   8.7988   0.5891   78.812   10.232   67.431   14.926   88.901   14.053   8.1875   0.9115   9.4101   0.7467 -1.222583 1.178298 
1 1 1  -11   12   30 o   34.226   0.6207  1173.12   40.537  1159.65   50.166  1198.45   68.813   33.976   0.7382   34.475   0.9980 -0.4990845 1.241370 
1 1 1  -11   12   31 o   5.4312   0.7499   31.503   9.1101   0.7750   12.850   62.555   12.917   2.9737   1.2566   7.8887   0.8187 -4.915021 1.499762 
1 1 1  -11   12   32 o   18.489   0.4639  343.193   17.150  353.419   24.395  333.199   24.115   18.762   0.6501   18.216   0.6619 0.5459518 0.9277932 
1 1 1  -11   12   33 o   7.4403   0.7667   61.286   10.136   32.662   14.666   87.456   14.024   5.5557   1.3363   9.3248   0.7520 -3.769161 1.533313 
1 1 1  -11   12   34 o   7.8764   0.6612   62.433   10.394   68.424   15.136   57.088   14.298   8.2341   0.9191   7.5187   0.9509 0.7153878 1.322460 
1 1 1  -11   12   35 o   23.534   0.4740  556.736   22.307  544.367   31.570  569.070   31.524   23.272   0.6783   23.797   0.6624 -0.5249977 0.9480455 
1 1 1  -11   12   36 o   6.8968   0.9814   46.713   12.076   59.668   22.837   41.684   14.228   7.4842   1.5755   6.3093   1.1706 1.174941 1.962799 
1 1 1  -11   12   37 o   36.519   0.6919  1352.18   47.006  1344.99   83.319  1355.54   56.932   36.364   1.1456   36.674   0.7762 -0.3096313 1.383804 
1 1 1  -11   12   38 o   21.812   0.6179  480.202   24.869  482.128   44.859  479.348   29.881   21.799   1.0289   21.824   0.6846 -0.2449417E-01 1.235849 
1 1 1  -11   12   39 o   11.001   0.7071  129.401   14.675  150.914   19.004   97.621   23.098   12.227   0.7771   9.7744   1.1815 2.452807 1.414203 
1 1 1  -11   12   40 o   21.204   0.6055  459.632   24.194  468.878   29.790  441.716   41.467   21.566   0.6907   20.842   0.9948 0.7243347 1.211073 
1 1 1  -11   12   41 o   13.103   0.5613  174.283   14.663  187.777   20.568  160.337   20.911   13.628   0.7546   12.579   0.8312 1.049683 1.122648 
1 1 1  -11   12   42 o   5.8029   1.1873   36.735   13.758   37.613   16.252   34.515   25.846   5.8866   1.4007   5.7192   1.9174 0.1674666 2.374522 
1 1 1  -11   12   43 o   14.752   0.6787  213.875   18.558  199.987   22.085  247.238   34.230   14.027   0.7872   15.476   1.1059 -1.448521 1.357470 
1 1 1  -11   12   44 o   10.363   0.8549  114.872   15.710  118.301   18.579  106.269   29.430   10.752   0.8640   9.9740   1.4753 0.7775106 1.709717 
1 1 1  -11   12   45 o   6.7526   1.0855   59.500   14.281   73.205   16.862   24.729   26.858   8.4099   1.0025   5.0953   1.9257 3.314533 2.171025 
1 1 1  -11   12   46 o   14.690   0.6931  217.909   18.885  207.763   22.584  241.493   34.433   14.233   0.7934   15.147   1.1366 -0.9141731 1.386146 
1 1 1  -11   12   47 o   9.8832   0.9330  105.085   18.194   98.708   23.606  114.415   28.554   9.5695   1.2334   10.197   1.4001 -0.6275158 1.865911 
1 1 1  -11   12   48 o   4.4478   0.9720   12.324   12.056   46.067   18.721 -11.5879   15.759   6.2716   1.5105   2.6239   1.2237 3.647689 1.943996 
1 1 1  -11   12   49 o   9.9964   0.8050  103.566   15.313  127.119   26.993   92.390   18.594   10.699   1.2615   9.2942   1.0003 1.404335 1.609987 
1 1 1  -11   12   50 o   4.8762   1.0682   28.352   11.849   38.160   17.195   19.482   16.352   5.5826   1.5055   4.1698   1.5158 1.412867 2.136424 
1 1 1  -11   13    1 o   17.019   0.4660  289.727   15.856  299.353   22.643  280.464   22.211   17.297   0.6546   16.742   0.6633 0.5547333 0.9319072 
1 1 1  -11   13    2 o   5.0738   0.7773   26.804   7.6376   26.494   11.298   27.066   10.365   5.0425   1.1463   5.1052   1.0501 -0.6264162E-01 1.554583 
1 1 1  -11   13    3 o   44.744   0.6125  2004.12   54.808  1993.68   77.292  2014.68   77.729   44.627   0.8660   44.861   0.8663 -0.2343750 1.224932 
1 1 1  -11   13    4 o   23.424   0.4698  549.784   21.970  584.049   30.966  515.056   31.174   24.160   0.6408   22.687   0.6870 1.472809 0.9395329 
1 1 1  -11   13    5 o   74.803   0.8721  5607.38  130.452  5509.48  184.118  5706.07  184.860   74.146   1.2416   75.459   1.2249 -1.313438 1.744111 
1 1 1  -11   13    6 o   97.428   1.1052  9524.62  215.362  9493.36  304.168  9556.05  304.968   97.268   1.5636   97.589   1.5625 -0.3208771 2.210476 
1 1 1  -11   13    7 o   67.480   0.8025  4561.94  108.296  4572.47  152.647  4551.27  153.665   67.559   1.1297   67.401   1.1399 0.1578979 1.604907 
1 1 1  -11   13    8 o   54.441   0.6783  2968.72   73.832  3028.20  103.895  2908.04  104.940   54.993   0.9446   53.889   0.9737 1.104382 1.356587 
1 1 1  -11   13    9 o   38.835   0.6569  1489.69   48.650  1577.41   83.417  1444.48   59.890   39.683   1.0511   37.988   0.7883 1.694584 1.313809 
1 1 1  -11   13   10 o   17.346   0.6161  301.063   21.374   0.0000   0.0000  301.063   21.374  ?   ?    17.346   0.6161      ?      ? 
1 1 1  -11   13   11 o   56.253   0.9863  3169.62  110.962   0.0000   0.0000  3169.62  110.962  ?   ?    56.253   0.9863      ?      ? 
1 1 1  -11   13   12 o   58.344   1.0083  3410.03  117.656   0.0000   0.0000  3410.03  117.656  ?   ?    58.344   1.0083      ?      ? 
1 1 1  -11   13   13 o   54.891   0.9635  3017.86  105.772   0.0000   0.0000  3017.86  105.772  ?   ?    54.891   0.9635      ?      ? 
1 1 1  -11   13   14 o   31.228   0.6916  976.195   43.178  955.713   60.012  998.177   62.171   30.889   0.9714   31.567   0.9847 -0.6780643 1.383237 
1 1 1  -11   13   15 o   67.313   1.1272  4552.72  151.708  4396.08  213.212  4713.35  215.910   66.137   1.6119   68.489   1.5762 -2.352478 2.254497 
1 1 1  -11   13   16 o   27.720   0.6667  774.822   36.689  869.209   51.365  676.509   52.422   29.458   0.8718   25.981   1.0088 3.476902 1.333351 
1 1 1  -11   13   17 o   45.220   0.8392  2051.20   75.892  2048.78  106.665  2053.69  108.004   45.194   1.1801   45.247   1.1935 -0.5258179E-01 1.678402 
1 1 1  -11   13   18 o   28.237   0.4644  798.647   26.211  813.727   36.610  782.789   37.543   28.512   0.6420   27.963   0.6713 0.5485592 0.9288858 
1 1 1  -11   13   19 o   23.665   0.4413  561.638   20.845  596.324   29.279  525.989   29.683   24.408   0.5998   22.922   0.6475 1.486347 0.8825848 
1 1 1  -11   13   20 o   16.219   0.4346  263.153   14.089  250.788   19.684  276.145   20.176   15.828   0.6218   16.609   0.6074 -0.7813253 0.8692139 
1 1 1  -11   13   21 o   59.987   0.7266  3611.58   87.176  3577.67  123.013  3645.80  123.560   59.703   1.0302   60.270   1.0251 -0.5669289 1.453290 
1 1 1  -11   13   22 o   25.779   0.5686  659.381   27.381  647.357   33.097  685.457   48.740   25.422   0.6509   26.136   0.9324 -0.7144699 1.137152 
1 1 1  -11   13   23 o   27.831   0.5911  783.010   30.470  793.329   36.847  760.691   54.188   28.140   0.6547   27.523   0.9844 0.6171303 1.182258 
1 1 1  -11   13   24 o   6.2724   0.9528   40.889   10.752   41.541   12.672   39.214   20.316   6.4296   0.9854   6.1152   1.6311 0.3144355 1.905623 
1 1 1  -11   13   25 o   26.282   0.5785  687.897   28.340  678.384   34.229  708.633   50.538   26.013   0.6579   26.551   0.9517 -0.5376873 1.156971 
1 1 1  -11   13   26 o   23.721   0.5559  568.185   24.863  554.862   42.792  574.976   30.548   23.494   0.9107   23.948   0.6378 -0.4540672 1.111841 
1 1 1  -11   13   27 o   42.956   0.7211  1884.66   58.178  1778.54   99.922  1939.08   71.559   41.974   1.1903   43.937   0.8143 -1.963596 1.442189 
1 1 1  -11   13   28 o   15.529   0.5520  240.969   16.181  245.678   28.085  238.630   19.797   15.631   0.8984   15.426   0.6417 0.2051640 1.104008 
1 1 1  -11   13   29 o   3.3437   0.9541   3.7217   9.3065   10.487   16.555   0.5955   11.253   3.9082   1.5034   2.7791   1.1752 1.129050 1.908265 
1 1 1  -11   13   30 o   16.837   0.4616  284.619   15.537  275.823   22.079  293.246   21.866   16.578   0.6659   17.096   0.6395 -0.5179577 0.9232508 
1 1 1  -11   13   31 o   25.401   0.4731  647.810   24.029  639.801   34.151  655.662   33.816   25.245   0.6764   25.558   0.6616 -0.3131809 0.9461533 
1 1 1  -11   13   32 o   9.9922   0.5494  100.480   10.975   99.247   15.673  101.667   15.373   9.9311   0.7891   10.053   0.7646 -0.1222572 1.098766 
1 1 1  -11   13   33 o   29.063   0.4957  849.119   28.812  843.604   40.875  854.565   40.620   28.968   0.7055   29.157   0.6966 -0.1895161 0.9914501 
1 1 1  -11   13   34 o   25.326   0.4788  645.018   24.233  616.794   34.313  673.106   34.230   24.770   0.6926   25.882   0.6613 -1.112074 0.9576234 
1 1 1  -11   13   35 o   20.688   0.6025  431.534   23.014  431.605   41.429  431.503   27.677   20.656   1.0028   20.719   0.6679 -0.6376648E-01 1.204905 
1 1 1  -11   13   36 o   11.930   0.7289  148.452   15.979  132.961   28.134  155.828   19.414   11.424   1.2313   12.436   0.7805 -1.011947 1.457861 
1 1 1  -11   13   37 o   16.332   0.6544  274.603   19.616  257.313   35.068  282.476   23.664   15.913   1.1019   16.752   0.7063 -0.8384991 1.308825 
1 1 1  -11   13   38 o   30.975   0.6259  966.247   36.954  956.004   45.696  985.603   62.819   30.792   0.7420   31.157   1.0081 -0.3649960 1.251745 
1 1 1  -11   13   39 f   7.9475   1.0180   64.222   16.182   64.222   16.182   0.0000   0.0000   7.9475   1.0180  ?   ?       ?      ? 
1 1 1  -11   13   40 o   23.723   0.7089  567.886   33.633  567.886   33.633   0.0000   0.0000   23.723   0.7089  ?   ?       ?      ? 
1 1 1  -11   13   41 o   13.232   0.7302  179.855   17.577  180.928   20.956  177.308   32.283   13.362   0.7842   13.101   1.2321 0.2606974 1.460440 
1 1 1  -11   13   42 o   5.1828   1.1615   29.059   12.816   31.473   14.865   22.068   25.299   5.3833   1.3756   4.9823   1.8720 0.4010115 2.323058 
1 1 1  -11   13   43 o   18.700   0.6626  361.104   22.703  365.145   27.248  351.932   41.054   18.968   0.7183   18.432   1.1137 0.5357399 1.325211 
1 1 1  -11   13   44 o   4.9235   1.0019   24.860   11.097   12.198   15.020   40.082   16.468   3.8136   1.4404   6.0335   1.3930 -2.219905 2.003726 
1 1 1  -11   13   45 o   9.9410   0.8728  106.016   15.427  108.184   18.235  100.559   28.934   10.251   0.8894   9.6309   1.5021 0.6201448 1.745676 
1 1 1  -11   13   46 o   4.4071   1.1369   19.717   12.730   23.306   14.957   10.283   24.247   4.6030   1.4529   4.2113   1.7490 0.3917074 2.273743 
1 1 1  -11   13   47 o   9.5532   0.9548  106.701   15.061  113.389   17.716   89.272   28.601   10.439   0.8485   8.6673   1.7107 1.771813 1.909580 
1 1 1  -11   13   48 o   6.4237   1.0372   48.257   12.983   47.342   19.413   48.997   17.462   6.3169   1.5485   6.5304   1.3802 -0.2134676 2.074330 
1 1 1  -11   13   49 o   3.0405   0.9803  -4.8463   12.735 -13.0873   22.469  -0.9463   15.457   3.1096   1.4539   2.9714   1.3153 0.1382711 1.960602 
1 1 1  -11   13   50 o   9.7144   0.8448  108.714   15.227   97.249   25.860  114.800   18.839   9.0851   1.4232   10.344   0.9107 -1.258595 1.689601 
1 1 1  -11   14    1 f   49.461   0.6552  2449.50   64.813  2438.08   91.542  2460.97   91.778   49.345   0.9276   49.576   0.9256 -0.2312279 1.310403 
1 1 1  -11   14    2 o   62.127   0.7694  3867.25   95.582  3957.77  135.104  3776.54  135.243   62.857   1.0747   61.398   1.1014 1.458618 1.538825 
1 1 1  -11   14    3 o   46.847   0.6321  2197.79   59.208  2250.98   83.556  2144.15   83.911   47.417   0.8811   46.276   0.9066 1.140484 1.264230 
1 1 1  -11   14    4 o   35.684   0.5400  1275.30   38.514  1323.24   54.255  1226.59   54.680   36.361   0.7461   35.006   0.7810 1.354557 1.080082 
1 1 1  -11   14    5 o   6.2958   0.6467   40.737   7.8240   33.342   11.205   47.774   10.930   5.6832   1.0234   6.9085   0.7911 -1.225373 1.293499 
1 1 1  -11   14    6 o   86.137   1.2303  7536.94  198.987  7214.30  343.371  7700.08  244.166   84.659   2.0280   87.614   1.3934 -2.955048 2.460537 
1 1 1  -11   14    7 o   40.664   0.7027  1679.06   53.772  1587.70   92.136  1726.25   66.219   39.802   1.1574   41.526   0.7973 -1.724411 1.405472 
1 1 1  -11   14    8 o   62.715   1.0665  3940.76  133.767   0.0000   0.0000  3940.76  133.767  ?   ?    62.715   1.0665      ?      ? 
1 1 1  -11   14    9 o   41.034   0.8106  1685.73   66.524   0.0000   0.0000  1685.73   66.524  ?   ?    41.034   0.8106      ?      ? 
1 1 1  -11   14   10 o   6.7202   0.8733   45.222   11.738   0.0000   0.0000   45.222   11.738  ?   ?    6.7202   0.8733      ?      ? 
1 1 1  -11   14   11 o   63.220   1.0748  4004.76  135.897   0.0000   0.0000  4004.76  135.897  ?   ?    63.220   1.0748      ?      ? 
1 1 1  -11   14   12 o   31.799   0.6979  1012.04   44.384   0.0000   0.0000  1012.04   44.384  ?   ?    31.799   0.6979      ?      ? 
1 1 1  -11   14   13 o   52.205   0.9363  2735.20   97.704  2760.95  136.371  2708.05  140.053   52.461   1.2997   51.950   1.3480 0.5112305 1.872512 
1 1 1  -11   14   14 o   23.075   0.5675  549.378   23.699  573.364   28.407  494.462   42.983   23.936   0.5934   22.215   0.9674 1.721451 1.134925 
1 1 1  -11   14   15 o   29.759   0.5816  882.049   32.173  873.835   38.800  900.128   57.561   29.547   0.6566   29.972   0.9603 -0.4252243 1.163268 
1 1 1  -11   14   16 o   54.888   0.8338  3019.37   85.698  3014.17  104.233  3030.22  150.549   54.845   0.9503   54.930   1.3704 -0.8505630E-01 1.667604 
1 1 1  -11   14   17 o   28.431   0.4653  809.821   26.430  827.047   36.817  791.506   37.964   28.744   0.6404   28.118   0.6751 0.6259804 0.9305325 
1 1 1  -11   14   18 f   62.503   0.7486  3918.01   93.568  3928.02  131.734  3907.81  132.925   62.585   1.0524   62.422   1.0647 0.1632500 1.497101 
1 1 1  -11   14   19 o   6.8067   0.6268   46.725   8.4282   38.025   11.834   55.682   12.007   6.1583   0.9608   7.4552   0.8053 -1.296826 1.253620 
1 1 1  -11   14   20 o   44.375   0.5862  1974.16   52.020  1984.35   73.216  1963.78   73.925   44.492   0.8228   44.259   0.8351 0.2328148 1.172375 
1 1 1  -11   14   21 o   26.117   0.4589  683.032   23.963  660.299   33.593  706.583   34.192   25.674   0.6542   26.560   0.6437 -0.8853149 0.9177681 
1 1 1  -11   14   22 o   21.954   0.4423  482.688   19.414  465.852   27.239  500.072   27.679   21.565   0.6316   22.344   0.6194 -0.7787418 0.8845952 
1 1 1  -11   14   23 o   12.693   0.6114  162.499   14.045  163.565   16.667  159.887   26.086   12.776   0.6523   12.611   1.0343 0.1647797 1.222777 
1 1 1  -11   14   24 f   25.099   0.5700  627.678   26.686  619.658   32.261  645.058   47.492   24.863   0.6488   25.334   0.9373 -0.4713612 1.139932 
1 1 1  -11   14   25 o   25.560   0.5802  654.860   27.592  652.753   33.359  659.425   49.094   25.515   0.6537   25.605   0.9587 -0.9050751E-01 1.160340 
1 1 1  -11   14   26 o   19.623   0.5597  377.999   20.515  363.298   24.687  410.804   36.878   19.033   0.6485   20.212   0.9123 -1.178326 1.119315 
1 1 1  -11   14   27 o   9.1190   0.6790   84.098   11.572   82.453   20.273   84.894   14.094   9.0424   1.1210   9.1957   0.7664 -0.1533289 1.357930 
1 1 1  -11   14   28 f   4.6738   0.9383   16.633   9.5763   40.556   17.023   5.5575   11.583   6.2004   1.4052   3.1473   1.2438 3.053154 1.876625 
1 1 1  -11   14   29 o   18.489   0.5438  339.724   19.102  355.648   32.925  331.644   23.453   18.799   0.8757   18.180   0.6450 0.6191730 1.087617 
1 1 1  -11   14   30 o   7.9412   0.6216   64.052   9.7102   77.754   13.794   50.594   13.671   8.7960   0.7841   7.0864   0.9646 1.709637 1.243101 
1 1 1  -11   14   31 o   21.495   0.4608  464.232   19.799  447.794   28.084  480.476   27.917   21.114   0.6651   21.875   0.6381 -0.7607861 0.9216749 
1 1 1  -11   14   32 o   25.135   0.4750  634.593   23.873  654.824   34.048  615.028   33.483   25.530   0.6668   24.740   0.6767 0.7896423 0.9500319 
1 1 1  -11   14   33 f   28.937   0.4979  842.332   28.796  805.499   40.743  879.097   40.705   28.301   0.7198   29.573   0.6882 -1.271860 0.9958854 
1 1 1  -11   14   34 o   31.640   0.5140  1007.10   32.526  1016.01   46.035  998.232   45.964   31.780   0.7243   31.499   0.7296 0.2805576 1.028050 
1 1 1  -11   14   35 o   11.404   0.8716  132.749   19.494  101.009   26.894  167.885   28.296   9.9426   1.3525   12.865   1.0998 -2.922108 1.743175 
1 1 1  -11   14   36 o   19.103   0.7271  370.702   27.717  396.262   39.009  344.640   39.390   19.780   0.9861   18.426   1.0689 1.353746 1.454244 
1 1 1  -11   14   37 o   30.560   0.7618  949.262   46.558  933.953   65.890  964.526   65.797   30.309   1.0870   30.810   1.0678 -0.5009270 1.523693 
1 1 1  -11   14   38 o   18.752   0.6984  354.318   26.192  354.318   26.192   0.0000   0.0000   18.752   0.6984  ?   ?       ?      ? 
1 1 1  -11   14   39 o   7.4217   1.1085   56.254   16.454   56.254   16.454   0.0000   0.0000   7.4217   1.1085  ?   ?       ?      ? 
1 1 1  -11   14   40 o   11.053   0.8551  123.926   18.903  123.926   18.903   0.0000   0.0000   11.053   0.8551  ?   ?       ?      ? 
1 1 1  -11   14   41 o   9.9557   0.6629  100.641   13.133   87.500   17.932  115.845   19.288   9.2515   0.9691   10.660   0.9047 -1.408494 1.325784 
1 1 1  -11   14   42 o   14.833   0.5480  225.243   16.110  254.185   22.490  194.741   23.088   15.838   0.7100   13.828   0.8348 2.009904 1.095943 
1 1 1  -11   14   43 o   12.105   0.5956  151.212   14.254  173.538   19.906  127.714   20.421   13.055   0.7624   11.155   0.9153 1.899504 1.191238 
1 1 1  -11   14   44 o   15.965   0.5379  261.499   17.058  291.979   23.899  229.847   24.353   16.941   0.7053   14.990   0.8123 1.951800 1.075830 
1 1 1  -11   14   45 o   7.6349   0.9742   60.273   13.413   55.121   15.913   72.914   24.925   7.2499   1.0975   8.0199   1.6099 -0.7700119 1.948379 
1 1 1  -11   14   46 o   5.0203   1.1457   29.224   12.599   31.784   14.624   21.851   24.819   5.2955   1.3703   4.7452   1.8365 0.5502992 2.291407 
1 1 1  -11   14   47 o   7.7436   1.0468   76.669   14.063   88.409   16.847   49.696   25.537   9.1799   0.9176   6.3073   1.8817 2.872572 2.093515 
1 1 1  -11   14   48 o   3.7752   1.1125   9.8332   13.108   3.4449   25.366   12.161   15.311   3.8567   1.6971   3.6937   1.4389 0.1629844 2.224993 
1 1 1  -11   14   49 o   8.7156   0.9226   79.312   15.098  107.890   27.738   67.281   17.997   9.6283   1.4404   7.8030   1.1532 1.825222 1.845197 
1 1 1  -11   14   50 o   4.1954   0.9984   19.168   13.175 -25.6633   24.944   36.514   15.516   2.9276   1.4135   5.4632   1.4104 -2.535621 1.996762 
1 1 1  -11   15    1 o   59.755   0.9202  3587.31  103.855  3562.04  178.920  3600.16  127.541   59.567   1.5018   59.943   1.0639 -0.3757057 1.840460 
1 1 1  -11   15    2 o   40.482   0.7073  1646.32   54.086  1627.34   93.054  1656.01   66.466   40.294   1.1547   40.671   0.8171 -0.3767090 1.414565 
1 1 1  -11   15    3 o   27.618   0.5959  764.493   31.132  761.152   53.502  766.203   38.279   27.567   0.9704   27.669   0.6917 -0.1023598 1.191726 
1 1 1  -11   15    4 o   20.104   0.5527  399.682   21.049  419.710   36.536  389.731   25.753   20.473   0.8923   19.734   0.6525 0.7383652 1.105416 
1 1 1  -11   15    5 o  130.773   1.7913 17275.13  442.170 17348.69  764.167 17238.10  542.148  130.743   2.9224  130.804   2.0724 -0.6144714E-01 3.582617 
1 1 1  -11   15    6 o   16.941   0.5351  282.202   17.246  303.501   29.819  271.496   21.141   17.410   0.8564   16.471   0.6418 0.9389210 1.070157 
1 1 1  -11   15    7 o   28.771   0.5913  825.672   32.347  838.677   55.273  818.897   39.892   28.937   0.9551   28.604   0.6973 0.3326378 1.182537 
1 1 1  -11   15    8 f   91.241   1.4759  8356.21  269.334   0.0000   0.0000  8356.21  269.334  ?   ?    91.241   1.4759      ?      ? 
1 1 1  -11   15    9 o   16.157   0.5230  257.287   16.245  275.598   27.419  247.383   20.165   16.591   0.8263   15.723   0.6413 0.8685360 1.045956 
1 1 1  -11   15   10 o   37.992   0.6400  1422.60   46.619  1524.58   79.194  1368.52   57.670   39.010   1.0151   36.973   0.7799 2.036472 1.280061 
1 1 1  -11   15   11 o   7.9974   0.6408   61.772   10.062   80.125   16.011   49.792   12.936   8.9443   0.8950   7.0506   0.9173 1.893724 1.281622 
1 1 1  -11   15   12 f   17.542   0.6146  308.430   21.398  309.934   28.593  306.517   32.261   17.593   0.8126   17.492   0.9222 0.1007404 1.229138 
1 1 1  -11   15   13 o   53.744   0.8394  2916.48   83.760  2949.80  101.451  2845.14  148.448   54.261   0.9349   53.227   1.3945 1.033070 1.678838 
1 1 1  -11   15   14 o   56.055   0.8443  3134.01   88.580  3101.18  107.461  3203.60  156.460   55.630   0.9659   56.479   1.3851 -0.8488541 1.688614 
1 1 1  -11   15   15 o   26.017   0.5856  698.611   27.617  729.641   33.148  628.181   49.939   27.000   0.6139   25.033   0.9975 1.966118 1.171207 
1 1 1  -11   15   16 o   10.195   0.5772  104.101   10.848  104.077   13.022  104.157   19.607   10.196   0.6386   10.194   0.9617 0.2787590E-02 1.154412 
1 1 1  -11   15   17 o   33.245   0.4975  1106.72   33.061  1108.09   46.034  1105.26   47.512   33.267   0.6919   33.223   0.7150 0.4404831E-01 0.9949802 
1 1 1  -11   15   18 o   37.842   0.5319  1435.16   40.238  1459.52   56.346  1409.79   57.481   38.171   0.7381   37.513   0.7662 0.6583977 1.063833 
1 1 1  -11   15   19 o   43.751   0.5811  1918.76   50.843  1890.74   71.413  1947.56   72.403   43.427   0.8222   44.075   0.8214 -0.6478462 1.162186 
1 1 1  -11   15   20 o   25.085   0.4509  630.096   22.617  617.571   31.647  643.171   32.334   24.831   0.6372   25.340   0.6380 -0.5093765 0.9017393 
1 1 1  -11   15   21 o   36.354   0.5238  1324.98   38.078  1336.28   53.599  1313.47   54.106   36.511   0.7340   36.197   0.7474 0.3144836 1.047546 
1 1 1  -11   15   22 o   6.0226   0.7256   37.597   8.4163   31.272   12.181   43.374   11.642   5.4725   1.1495   6.5727   0.8856 -1.100289 1.451111 
1 1 1  -11   15   23 o   32.320   0.6247  1055.71   37.602  1067.17   45.659  1031.55   66.286   32.622   0.6998   32.019   1.0351 0.6024818 1.249475 
1 1 1  -11   15   24 o   24.621   0.5777  610.333   26.371  613.002   31.849  604.510   47.033   24.726   0.6440   24.516   0.9592 0.2109089 1.155383 
1 1 1  -11   15   25 o   18.266   0.5689  334.919   19.165  334.609   23.013  335.622   34.618   18.268   0.6299   18.265   0.9477 0.3065109E-02 1.137887 
1 1 1  -11   15   26 o   33.394   0.6170  1092.24   38.900  1038.35   47.189  1206.52   68.717   32.166   0.7335   34.621   0.9924 -2.455673 1.234072 
1 1 1  -11   15   27 o   11.254   0.5977  123.958   12.780  138.113   22.318  117.051   15.589   11.711   0.9529   10.797   0.7219 0.9137955 1.195458 
1 1 1  -11   15   28 o   31.376   0.6089  996.360   36.079  972.844   61.879  1008.47   44.409   31.062   0.9961   31.691   0.7007 -0.6297760 1.217810 
1 1 1  -11   15   29 o   28.652   0.5963  831.675   32.436  805.510   54.905  845.702   40.201   28.277   0.9709   29.026   0.6925 -0.7493973 1.192520 
1 1 1  -11   15   30 o   44.253   0.7413  2003.27   61.777  1907.16  105.752  2053.05   76.115   43.353   1.2197   45.152   0.8429 -1.798908 1.482555 
1 1 1  -11   15   31 o   24.690   0.4741  612.602   23.398  586.083   33.019  639.350   33.162   24.151   0.6836   25.229   0.6572 -1.078220 0.9482810 
1 1 1  -11   15   32 o   12.510   0.6768  158.325   15.415  158.683   18.355  157.471   28.395   12.560   0.7307   12.461   1.1394 0.9973240E-01 1.353544 
1 1 1  -11   15   33 f   8.4798   0.8309   70.515   12.677   67.460   14.821   78.844   24.470   8.1757   0.9064   8.7840   1.3929 -0.6082926 1.661848 
1 1 1  -11   15   34 o   18.452   0.7152  344.374   26.388  334.431   36.885  354.798   37.766   18.178   1.0145   18.725   1.0084 -0.5467091 1.430459 
1 1 1  -11   15   35 o   8.2315   1.1107   74.817   17.559  106.387   24.479   41.359   25.201   10.220   1.1976   6.2430   1.8708 3.977100 2.221315 
1 1 1  -11   15   36 o   17.464   0.7420  310.229   25.856  329.017   36.184  290.626   36.959   18.016   1.0042   16.912   1.0927 1.104654 1.484060 
1 1 1  -11   15   37 o   7.6967   0.8596   58.995   12.901   53.896   16.244   67.703   21.231   7.2717   1.1170   8.1217   1.3070 -0.8500452 1.719278 
1 1 1  -11   15   38 o   22.593   0.5890  515.303   25.400  512.949   31.508  519.673   42.927   22.557   0.6984   22.628   0.9485 -0.7074165E-01 1.177904 
1 1 1  -11   15   39 o   21.021   0.5878  448.874   23.569  452.075   29.300  443.005   39.673   21.168   0.6921   20.874   0.9503 0.2945347 1.175605 
1 1 1  -11   15   40 o   11.151   0.6043  126.375   13.457  117.627   18.872  135.424   19.195   10.753   0.8775   11.548   0.8311 -0.7949562 1.208635 
1 1 1  -11   15   41 o   4.3066   1.0460   18.305   10.908   19.943   15.139   16.536   15.732   4.4228   1.4671   4.1904   1.4913 0.2324777 2.091994 
1 1 1  -11   15   42 o   12.251   0.5773  152.830   14.134  145.793   19.571  160.501   20.433   11.957   0.8184   12.546   0.8143 -0.5898800 1.154521 
1 1 1  -11   15   43 o   7.9698   0.7624   66.270   12.051   56.811   17.054   75.703   17.031   7.3770   1.1559   8.5626   0.9945 -1.185658 1.524835 
1 1 1  -11   15   44 o   17.938   0.5170  328.419   18.539  337.176   26.056  319.442   26.383   18.188   0.7163   17.689   0.7458 0.4987984 1.034051 
1 1 1  -11   15   45 o   8.0479   0.7658   68.220   12.295   69.330   16.900   66.972   17.919   8.1334   1.0389   7.9624   1.1252 0.1709971 1.531514 
1 1 1  -11   15   46 o   10.752   0.8793  133.860   16.147  144.558   19.086  106.919   30.287   11.808   0.8082   9.6953   1.5619 2.112615 1.758643 
1 1 1  -11   15   47 o   13.453   0.7486  197.173   18.159  202.906   21.724  183.880   33.080   13.986   0.7767   12.921   1.2801 1.065005 1.497294 
1 1 1  -11   15   48 o   5.2654   1.1726   35.794   14.705   44.891   18.342   19.427   24.603   6.0941   1.5121   4.4367   1.7926 1.657387 2.345171 
1 1 1  -11   15   49 o   7.0556   1.0928   70.748   14.646   38.250   27.149   84.089   17.394   5.3079   1.9496   8.8033   0.9879 -3.495432 2.185596 
1 1 1  -11   16    1 o   27.515   0.6015  751.321   31.333  778.697   54.298  737.653   38.366   27.882   0.9737   27.148   0.7066 0.7342739 1.203067 
1 1 1  -11   16    2 o   49.657   0.7939  2439.78   74.975  2571.40  129.177  2372.92   92.070   50.638   1.2755   48.675   0.9458 1.962894 1.587876 
1 1 1  -11   16    3 o   6.1618   0.8526   36.632   9.4353   44.433   17.877   33.621   11.108   6.5298   1.4102   5.7937   0.9587 0.7360573 1.705166 
1 1 1  -11   16    4 o   38.351   0.5605  1472.71   42.984  1499.49   60.598  1445.59   60.980   38.703   0.7829   38.000   0.8024 0.7030182 1.121021 
1 1 1  -11   16    5 o   44.129   0.6026  1949.98   53.176  1965.09   74.924  1934.64   75.483   44.302   0.8456   43.956   0.8586 0.3453636 1.205107 
1 1 1  -11   16    6 o   3.9047   0.7369   13.257   7.0390   29.078   10.290  -0.6537   9.6497   5.3000   1.0076   2.5093   1.0755 2.790758 1.473795 
1 1 1  -11   16    7 o   9.4604   0.6286   86.328   11.362  100.649   19.760   79.254   13.888   10.023   0.9857   8.8974   0.7804 1.125943 1.257244 
1 1 1  -11   16    8 o   13.725   0.5594  191.112   14.541  180.698   24.593  196.710   18.031   13.431   0.9155   14.020   0.6430 -0.5883121 1.118767 
1 1 1  -11   16    9 o   29.442   0.5697  849.904   32.281  933.221   54.607  805.145   40.024   30.523   0.8945   28.360   0.7056 2.162830 1.139333 
1 1 1  -11   16   10 o   32.506   0.6093  1057.39   37.877  1061.68   63.759  1055.04   47.086   32.550   0.9794   32.463   0.7252 0.8670425E-01 1.218686 
1 1 1  -11   16   11 f   23.927   0.5223  557.304   24.278  638.603   40.401  511.354   30.373   25.253   0.7999   22.602   0.6719 2.650942 1.044680 
1 1 1  -11   16   12 o   39.885   0.6897  1592.59   50.800  1589.92   61.049  1598.60   91.594   39.847   0.7660   39.923   1.1471 -0.7565689E-01 1.379395 
1 1 1  -11   16   13 o   16.442   0.5462  271.990   16.381  273.852   19.545  267.594   30.028   16.541   0.5908   16.342   0.9188 0.1999054 1.092309 
1 1 1  -11   16   14 o   46.368   0.7524  2161.69   64.732  2171.08   78.218  2141.27  115.315   46.553   0.8401   46.182   1.2485 0.3707809 1.504814 
1 1 1  -11   16   15 o   20.116   0.5214  396.623   19.455  382.974   23.288  428.154   35.396   19.561   0.5953   20.672   0.8561 -1.111521 1.042745 
1 1 1  -11   16   16 o   29.597   0.4762  879.319   28.116  922.084   39.049  833.281   40.515   30.348   0.6434   28.846   0.7023 1.501629 0.9524077 
1 1 1  -11   16   17 o   46.045   0.5993  2125.20   55.180  2108.39   77.285  2142.68   78.809   45.860   0.8426   46.230   0.8524 -0.3701019 1.198562 
1 1 1  -11   16   18 o   27.959   0.4656  782.882   26.026  778.072   36.221  788.015   37.422   27.871   0.6498   28.047   0.6671 -0.1762695 0.9312860 
1 1 1  -11   16   19 o   14.968   0.4415  225.713   13.139  242.818   18.106  206.689   19.095   15.572   0.5814   14.363   0.6647 1.208202 0.8830924 
1 1 1  -11   16   20 o   4.8912   0.7879   24.992   7.5481   22.168   10.552   27.951   10.801   4.6045   1.1494   5.1778   1.0781 -0.5732775 1.575894 
1 1 1  -11   16   21 o   17.949   0.4335  322.758   15.560  314.068   21.876  331.657   22.138   17.704   0.6178   18.194   0.6084 -0.4895363 0.8670862 
1 1 1  -11   16   22 o   29.874   0.4814  894.834   28.758  879.362   40.530  910.518   40.810   29.613   0.6843   30.134   0.6771 -0.5209007 0.9627065 
1 1 1  -11   16   23 o   12.308   0.4684  151.939   11.528  155.160   16.307  148.721   16.297   12.439   0.6555   12.178   0.6691 0.2615814 0.9367087 
1 1 1  -11   16   24 o   60.901   0.9035  3713.17  103.855  3641.13  126.791  3860.04  181.044   60.118   1.0545   61.685   1.4675 -1.567074 1.807083 
1 1 1  -11   16   25 o   20.344   0.5624  410.628   21.255  402.381   25.559  429.116   38.270   20.032   0.6379   20.656   0.9264 -0.6236439 1.124795 
1 1 1  -11   16   26 o   19.387   0.5839  385.286   20.716  397.101   24.941  358.997   37.203   19.897   0.6268   18.876   0.9854 1.020838 1.167871 
1 1 1  -11   16   27 o   19.148   0.5757  367.932   20.365  366.721   24.476  370.658   36.710   19.117   0.6402   19.179   0.9570 -0.6179047E-01 1.151401 
1 1 1  -11   16   28 o   26.498   0.6784  707.321   35.885  709.402   49.304  704.978   52.328   26.545   0.9287   26.451   0.9892 0.9480667E-01 1.356803 
1 1 1  -11   16   29 o   17.702   0.6730  319.034   23.577  343.318   31.946  289.987   34.939   18.462   0.8652   16.941   1.0312 1.520172 1.346076 
1 1 1  -11   16   30 o   10.942   0.7659  119.305   16.591  108.811   21.661  134.198   25.806   10.373   1.0441   11.510   1.1210 -1.137007 1.531887 
1 1 1  -11   16   31 o   11.459   0.6781  129.386   14.271  124.680   16.947  140.860   26.461   11.131   0.7612   11.788   1.1224 -0.6569471 1.356181 
1 1 1  -11   16   32 o   8.1743   0.9226   67.455   15.082   67.455   15.082   0.0000   0.0000   8.1743   0.9226  ?   ?       ?      ? 
1 1 1  -11   16   33 o   7.0955   0.9682   46.577   12.249   37.238   14.343   71.745   23.547   5.9418   1.2467   8.2492   1.4817 -2.307392 1.936420 
1 1 1  -11   16   34 o   42.648   0.7518  1860.46   59.590  1800.87  105.031  1888.75   72.364   42.026   1.2496   43.270   0.8362 -1.243893 1.503559 
1 1 1  -11   16   35 o   13.576   0.6520  179.410   16.630  206.704   29.899  167.184   20.011   14.273   1.0474   12.878   0.7769 1.395000 1.304073 
1 1 1  -11   16   36 o   23.183   0.6319  552.209   26.892  522.384   48.179  565.706   32.410   22.664   1.0629   23.701   0.6837 -1.037392 1.263816 
1 1 1  -11   16   37 o   8.9313   0.8084   83.567   13.545   88.229   16.790   74.877   22.921   9.3325   0.8995   8.5302   1.3435 0.8023043 1.616843 
1 1 1  -11   16   38 o   6.4409   1.0289   40.806   12.650   29.606   15.617   62.176   21.571   5.2586   1.4418   7.6231   1.4681 -2.364541 2.057717 
1 1 1  -11   16   39 o   10.925   0.7030  118.046   14.694  109.607   18.028  134.746   25.360   10.388   0.8678   11.462   1.1063 -1.074171 1.406046 
1 1 1  -11   16   40 o   4.6687   1.0410   22.478   10.992   17.221   15.153   28.318   15.971   4.2171   1.4667   5.1203   1.4776 -0.9032283 2.081918 
1 1 1  -11   16   41 o   14.106   0.5469  202.294   15.423  204.810   21.606  199.680   22.023   14.199   0.7608   14.012   0.7859 0.1862888 1.093809 
1 1 1  -11   16   42 o   29.522   0.5271  888.047   31.062  826.988   43.943  949.027   43.915   28.489   0.7712   30.556   0.7186 -2.067209 1.054127 
1 1 1  -11   16   43 o   4.8118   0.7816   14.685   10.845 -19.1373   14.642   55.802   16.144   2.3104   1.1070   7.3132   1.1037 -5.002817 1.563251 
1 1 1  -11   16   44 o   14.341   0.5487  211.286   15.673  232.870   22.170  189.717   22.161   15.093   0.7344   13.588   0.8155 1.504449 1.097446 
1 1 1  -11   16   45 o   7.2538   0.8390   57.228   11.861   59.617   16.367   54.586   17.212   7.4928   1.0922   7.0147   1.2738 0.4780936 1.677932 
1 1 1  -11   16   46 o   9.9715   0.8250  102.887   14.876   97.040   17.451  118.432   28.454   9.6211   0.9069   10.322   1.3784 -0.7006416 1.649963 
1 1 1  -11   16   47 o   8.7145   1.0808   95.103   16.677  108.516   20.671   70.097   28.224   10.058   1.0276   7.3712   1.9018 2.686684 2.161682 
1 1 1  -11   16   48 o   9.0889   1.2026  100.961   21.253  125.311   31.877   81.476   28.515   10.253   1.5545   7.9243   1.8353 2.329151 2.405125 
1 1 1  -11   16   49 o   6.4662   1.2360   49.136   14.577   71.913   29.801   41.973   16.713   7.0864   2.0099   5.8460   1.4391 1.240468 2.471992 
1 1 1  -11   17    1 o   22.914   0.4787  525.440   21.912  561.406   31.311  490.923   30.674   23.683   0.6610   22.146   0.6926 1.537500 0.9574049 
1 1 1  -11   17    2 o   40.735   0.5823  1661.83   47.435  1642.51   67.291  1680.92   66.876   40.499   0.8308   40.970   0.8162 -0.4718590 1.164605 
1 1 1  -11   17    3 o   18.060   0.4599  326.373   16.593  348.190   23.709  305.428   23.231   18.652   0.6356   17.468   0.6649 1.183554 0.9198387 
1 1 1  -11   17    4 o   33.542   0.5230  1126.94   35.061  1174.11   49.541  1079.60   49.626   34.246   0.7233   32.837   0.7556 1.408852 1.046018 
1 1 1  -11   17    5 o   28.923   0.4916  838.076   28.408  878.189   40.081  797.585   40.269   29.620   0.6766   28.226   0.7133 1.393566 0.9831646 
1 1 1  -11   17    6 o   18.100   0.5344  318.621   18.412  358.117   32.086  299.231   22.481   18.909   0.8484   17.290   0.6501 1.618834 1.068857 
1 1 1  -11   17    7 o   50.707   0.7913  2534.49   76.484  2720.89  131.644  2439.51   93.972   52.071   1.2641   49.343   0.9522 2.728878 1.582600 
1 1 1  -11   17    8 o   49.777   0.7755  2450.29   73.613  2595.87  126.224  2375.25   90.619   50.863   1.2408   48.690   0.9306 2.173138 1.550996 
1 1 1  -11   17    9 o   33.663   0.6120  1125.24   39.403  1168.53   66.834  1102.18   48.783   34.147   0.9786   33.179   0.7352 0.9678688 1.224000 
1 1 1  -11   17   10 o   21.621   0.5202  460.579   21.850  498.897   36.016  438.259   27.487   22.319   0.8069   20.924   0.6568 1.394783 1.040405 
1 1 1  -11   17   11 o   5.4129   0.9278   31.823   10.558   42.713   13.706   15.931   16.556   6.5265   1.0500   4.2993   1.5299 2.227246 1.855601 
1 1 1  -11   17   12 f   51.911   0.9349  2707.98   96.919  2728.24  133.779  2685.59  140.603   52.122   1.2833   51.700   1.3598 0.4223747 1.869746 
1 1 1  -11   17   13 o   27.483   0.5876  759.066   29.486  762.527   35.185  750.903   54.038   27.599   0.6374   27.368   0.9873 0.2315044 1.175163 
1 1 1  -11   17   14 o   45.775   0.7271  2069.54   62.138  2014.28   74.934  2191.18  111.182   44.836   0.8357   46.714   1.1900 -1.878944 1.454114 
1 1 1  -11   17   15 o   22.807   0.5502  522.975   22.974  525.560   27.474  516.964   41.892   22.911   0.5996   22.703   0.9226 0.2074318 1.100308 
1 1 1  -11   17   16 o   11.480   0.4648  132.477   10.600  136.477   14.316  127.623   15.769   11.674   0.6132   11.286   0.6986 0.3874655 0.9295307 
1 1 1  -11   17   17 o   13.673   0.4392  187.138   11.962  186.190   16.195  188.276   17.744   13.635   0.5939   13.710   0.6471 -0.7432556E-01 0.8783255 
1 1 1  -11   17   18 o   49.957   0.6357  2504.05   63.510  2444.04   89.123  2565.97   90.526   49.348   0.9030   50.566   0.8951 -1.217545 1.271484 
1 1 1  -11   17   19 f   49.430   0.6330  2452.66   62.571  2410.08   87.976  2496.25   89.011   48.995   0.8978   49.864   0.8925 -0.8694000 1.265968 
1 1 1  -11   17   20 o   19.669   0.4375  387.374   17.203  373.819   23.938  401.852   24.740   19.314   0.6197   20.025   0.6177 -0.7112312 0.8749959 
1 1 1  -11   17   21 o   40.138   0.5549  1616.87   44.543  1594.89   62.616  1639.39   63.379   39.862   0.7854   40.414   0.7841 -0.5525017 1.109816 
1 1 1  -11   17   22 o   2.8014   0.8082   2.2026   7.3529   6.4709   10.143  -2.5248   10.675   3.0768   1.1784   2.5259   1.1065 0.5508506 1.616479 
1 1 1  -11   17   23 o   37.928   0.5405  1444.15   40.975  1383.64   57.668  1505.85   58.231   37.123   0.7767   38.733   0.7517 -1.609634 1.080902 
1 1 1  -11   17   24 o   27.215   0.4715  743.005   25.648  712.056   36.151  774.373   36.395   26.643   0.6784   27.787   0.6549 -1.144363 0.9429596 
1 1 1  -11   17   25 o   5.6597   0.9508   39.713   10.418   48.315   11.988   13.172   21.057   6.9305   0.8649   4.3890   1.6936 2.541494 1.901636 
1 1 1  -11   17   26 o   9.5142   0.7145   90.389   12.369   89.137   14.662   93.479   23.034   9.4174   0.7784   9.6109   1.1983 -0.1934967 1.428955 
1 1 1  -11   17   27 o   25.647   0.5818  653.726   27.865  640.575   33.665  682.339   49.658   25.266   0.6662   26.029   0.9539 -0.7632504 1.163526 
1 1 1  -11   17   28 o   29.989   0.7100  911.261   42.419  956.292   58.466  861.208   61.639   30.789   0.9495   29.188   1.0559 1.600796 1.419984 
1 1 1  -11   17   29 o   21.824   0.6655  481.241   28.944  488.450   39.466  472.851   42.578   22.010   0.8965   21.638   0.9839 0.3723469 1.331070 
1 1 1  -11   17   30 o   33.066   0.6406  1120.44   39.954  1049.13   67.881  1158.25   49.422   32.197   1.0542   33.936   0.7282 -1.738819 1.281206 
1 1 1  -11   17   31 f   24.999   0.4827  628.597   24.091  583.044   33.905  675.049   34.238   24.080   0.7040   25.919   0.6605 -1.838905 0.9653414 
1 1 1  -11   17   32 o   26.542   0.4911  708.374   26.071  704.840   36.793  711.937   36.947   26.475   0.6949   26.608   0.6943 -0.1330853 0.9822663 
1 1 1  -11   17   33 o   9.4120   0.6165   89.969   11.505  102.814   16.211   76.932   16.332   10.100   0.8025   8.7243   0.9360 1.375562 1.232950 
1 1 1  -11   17   34 o   24.147   0.6010  577.682   27.098  619.359   48.586  558.863   32.648   24.729   0.9824   23.565   0.6927 1.163694 1.202032 
1 1 1  -11   17   35 o   7.5021   1.0267   66.836   13.711   40.191   24.054   79.660   16.687   6.1362   1.8253   8.8681   0.9409 -2.731879 2.053479 
1 1 1  -11   17   36 o   13.238   0.8183  187.719   20.571  134.056   31.009  229.898   27.491   11.413   1.3585   15.063   0.9125 -3.650641 1.636531 
1 1 1  -11   17   37 o   21.463   0.6647  468.262   28.496  442.531   40.425  493.676   40.176   20.866   0.9687   22.060   0.9106 -1.193521 1.329484 
1 1 1  -11   17   38 o   11.151   0.7122  129.624   15.015  136.272   18.729  117.665   25.119   11.599   0.8073   10.703   1.1735 0.8962841 1.424376 
1 1 1  -11   17   39 o   4.7080   1.0222   23.501   10.563   25.119   14.313   21.566   15.652   4.8409   1.3993   4.5750   1.4905 0.2658672 2.044435 
1 1 1  -11   17   40 o   10.148   0.6426  105.178   13.034  100.010   18.274  110.529   18.594   9.8903   0.9238   10.405   0.8936 -0.5144844 1.285271 
1 1 1  -11   17   41 o   21.275   0.5035  459.729   21.424  465.791   30.289  453.660   30.307   21.417   0.7071   21.132   0.7171 0.2853127 1.007082 
1 1 1  -11   17   42 o   6.3399   0.9345   43.925   11.455   43.668   15.835   44.206   16.590   6.3296   1.2945   6.3502   1.3480 -0.2055311E-01 1.868900 
1 1 1  -11   17   43 o   20.620   0.5069  433.981   20.884  453.946   29.489  413.894   29.579   21.106   0.6986   20.133   0.7346 0.9724674 1.013737 
1 1 1  -11   17   44 o   9.1478   0.6766   87.252   12.379   86.609   17.454   87.903   17.560   9.1136   0.9576   9.1820   0.9562 -0.6835747E-01 1.353270 
1 1 1  -11   17   45 o   9.2442   0.6730   90.095   12.395   93.116   17.008   86.673   18.101   9.4332   0.9015   9.0551   0.9995 0.3780727 1.345979 
1 1 1  -11   17   46 o   7.7223   0.9806   60.207   13.883   48.462   16.370   90.282   26.196   6.5342   1.2984   8.9104   1.4700 -2.376206 1.961299 
1 1 1  -11   17   47 o   6.9707   1.2869   58.268   19.389  101.355   30.791   29.959   24.958   8.9747   1.7783   4.9667   1.8607 4.007952 2.573819 
1 1 1  -11   17   48 o   6.3874   1.3721   57.053   19.044   57.363   28.156   56.792   25.855   6.3478   1.9920   6.4271   1.8873 -0.7936811E-01 2.744108 
1 1 1  -11   18    1 o   20.156   0.5727  396.688   21.686  436.272   38.656  378.509   26.196   20.866   0.9263   19.445   0.6736 1.421347 1.145302 
1 1 1  -11   18    2 o   82.430   1.1544  6695.80  180.688  7280.28  314.345  6407.39  220.812   84.990   1.8493   79.870   1.3823 5.119766 2.308832 
1 1 1  -11   18    3 o   53.260   0.8401  2828.26   84.357  2898.68  146.990  2793.68  103.009   53.723   1.3680   52.797   0.9755 0.9258766 1.680220 
1 1 1  -11   18    4 o   70.914   1.0083  4928.13  136.249  5457.95  236.136  4663.71  166.819   73.656   1.6030   68.172   1.2235 5.484573 2.016549 
1 1 1  -11   18    5 o   48.729   0.6445  2379.86   62.787  2444.56   88.635  2314.70   88.955   49.395   0.8972   48.062   0.9254 1.332935 1.288935 
1 1 1  -11   18    6 o   61.102   0.9069  3699.36  105.286  3904.43  181.789  3595.86  129.153   62.324   1.4584   59.881   1.0784 2.443466 1.813827 
1 1 1  -11   18    7 o   29.986   0.5950  881.793   34.095  963.965   58.582  839.702   41.928   31.013   0.9445   28.959   0.7239 2.054569 1.189999 
1 1 1  -11   18    8 o   52.748   0.8126  2769.84   81.545  2862.41  139.747  2722.05  100.413   53.385   1.3089   52.112   0.9634 1.273384 1.625216 
1 1 1  -11   18    9 o   71.961   1.0447  5224.27  142.080  5155.40  243.990  5259.61  174.769   71.534   1.7054   72.388   1.2072 -0.8537140 2.089430 
1 1 1  -11   18   10 o   36.807   0.6387  1347.76   45.091  1392.30   75.891  1323.46   56.059   37.263   1.0183   36.351   0.7711 0.9120064 1.277308 
1 1 1  -11   18   11 o   36.680   0.6744  1351.41   45.180  1355.18   53.905  1342.52   82.832   36.785   0.7327   36.576   1.1323 0.2099075 1.348714 
1 1 1  -11   18   12 o   27.888   0.6219  805.644   31.025  841.051   36.916  720.495   57.248   28.982   0.6369   26.794   1.0683 2.188393 1.243738 
1 1 1  -11   18   13 o   35.460   0.6553  1268.17   42.561  1278.60   50.959  1244.09   77.390   35.725   0.7132   35.195   1.0995 0.5299416 1.310530 
1 1 1  -11   18   14 o   45.708   0.7487  2099.45   63.333  2101.29   76.306  2095.37  113.544   45.778   0.8334   45.638   1.2440 0.1399612 1.497352 
1 1 1  -11   18   15 o   33.049   0.4961  1093.68   32.769  1075.78   45.372  1113.19   47.379   32.767   0.6923   33.330   0.7107 -0.5630913 0.9922166 
1 1 1  -11   18   16 o   32.684   0.4971  1070.80   32.465  1076.32   45.018  1064.83   46.863   32.774   0.6868   32.595   0.7189 0.1785278 0.9942235 
1 1 1  -11   18   17 o   19.104   0.4338  364.355   16.540  345.903   22.531  385.917   24.356   18.582   0.6063   19.627   0.6205 -1.044582 0.8675014 
1 1 1  -11   18   18 o   49.577   0.6335  2467.84   62.789  2366.55   88.063  2572.57   89.550   48.540   0.9071   50.614   0.8846 -2.074196 1.267058 
1 1 1  -11   18   19 f   28.561   0.4742  817.139   27.075  790.354   37.634  845.874   38.980   28.076   0.6702   29.046   0.6710 -0.9693031 0.9483851 
1 1 1  -11   18   20 o   39.357   0.5501  1554.47   43.294  1519.39   60.702  1590.79   61.767   38.905   0.7801   39.809   0.7758 -0.9044952 1.100202 
1 1 1  -11   18   21 o   6.5405   0.8481   35.037   9.9082   23.492   11.413   70.351   19.962   4.7335   1.2031   8.3474   1.1957 -3.613970 1.696174 
1 1 1  -11   18   22 o   16.669   0.5709  285.478   17.299  295.169   20.745  263.353   31.345   17.160   0.6045   16.178   0.9687 0.9815254 1.141853 
1 1 1  -11   18   23 o   35.868   0.6448  1275.76   43.455  1241.85   52.717  1347.63   76.756   35.170   0.7495   36.567   1.0495 -1.397362 1.289651 
1 1 1  -11   18   24 o   17.084   0.5811  295.118   18.052  297.455   21.501  289.535   33.232   17.220   0.6243   16.949   0.9803 0.2700958 1.162256 
1 1 1  -11   18   25 o   11.189   0.6573  128.177   13.237  131.040   15.719  121.201   24.540   11.425   0.6879   10.953   1.1202 0.4721384 1.314596 
1 1 1  -11   18   26 o   8.6454   0.7457   73.048   11.744   69.898   13.842   81.144   22.187   8.3376   0.8301   8.9532   1.2390 -0.6156645 1.491395 
1 1 1  -11   18   27 o   26.313   0.5903  691.296   29.022  680.953   35.122  713.561   51.531   26.037   0.6745   26.589   0.9690 -0.5528622 1.180631 
1 1 1  -11   18   28 o   33.750   0.6335  1121.63   40.269  1071.96   48.788  1227.78   71.330   32.647   0.7472   34.853   1.0233 -2.205421 1.267067 
1 1 1  -11   18   29 o   25.165   0.5792  645.644   27.546  613.443   46.814  662.698   34.069   24.647   0.9497   25.682   0.6633 -1.034254 1.158376 
1 1 1  -11   18   30 o   20.702   0.5674  441.841   22.153  399.545   37.280  464.929   27.543   19.892   0.9371   21.513   0.6402 -1.621586 1.134867 
1 1 1  -11   18   31 o   25.680   0.5827  664.532   28.608  664.951   48.110  664.303   35.582   25.657   0.9376   25.703   0.6922 -0.4629707E-01 1.165388 
1 1 1  -11   18   32 o   11.025   0.5843  121.807   12.800  103.682   17.436  142.994   18.851   10.137   0.8601   11.913   0.7912 -1.775823 1.168653 
1 1 1  -11   18   33 o   27.310   0.6409  765.859   32.265  722.510   57.340  785.942   39.030   26.676   1.0748   27.944   0.6983 -1.268465 1.281715 
1 1 1  -11   18   34 o   11.140   0.7462  129.289   15.015  118.324   27.378  134.006   17.956   10.754   1.2729   11.526   0.7789 -0.7722149 1.492342 
1 1 1  -11   18   35 o   23.828   0.6374  588.226   27.715  541.587   49.782  609.174   33.363   23.062   1.0793   24.593   0.6783 -1.530590 1.274745 
1 1 1  -11   18   36 o   24.989   0.5864  626.176   28.159  611.868   35.065  652.160   47.255   24.629   0.7119   25.350   0.9321 -0.7202320 1.172816 
1 1 1  -11   18   37 o   9.7144   0.7388   96.041   13.863   95.198   17.448   97.486   22.830   9.6822   0.9010   9.7467   1.1712 -0.6452179E-01 1.477651 
1 1 1  -11   18   38 o   21.149   0.5858  454.412   23.788  454.650   29.767  453.993   39.571   21.203   0.7020   21.095   0.9379 0.1079540 1.171526 
1 1 1  -11   18   39 o   3.2162   0.9261   1.7354   10.130   12.479   14.075  -9.8063   14.589   3.8000   1.4025   2.6324   1.2099 1.167588 1.852247 
1 1 1  -11   18   40 o   18.829   0.5066  359.933   19.076  361.595   27.060  358.292   26.895   18.872   0.7169   18.786   0.7158 0.8596992E-01 1.013124 
1 1 1  -11   18   41 o   7.6666   0.7601   61.128   11.603   54.467   16.348   67.890   16.472   7.2300   1.1306   8.1032   1.0164 -0.8732333 1.520268 
1 1 1  -11   18   42 o   6.5303   0.8823   48.190   11.484   16.749   15.989   81.698   16.506   4.1636   1.5011   8.8970   0.9276 -4.733357 1.764621 
1 1 1  -11   18   43 o   8.0089   0.7448   68.101   11.753   77.020   16.141   58.033   17.148   8.6130   0.9370   7.4048   1.1579 1.208183 1.489536 
1 1 1  -11   18   44 o   10.463   0.6435  115.200   13.276   93.306   18.669  137.594   18.881   9.4072   0.9923   11.518   0.8196 -2.111230 1.287021 
1 1 1  -11   18   45 o   11.361   0.5983  134.467   13.584  128.247   18.823  141.229   19.624   11.086   0.8489   11.637   0.8432 -0.5508499 1.196501 
1 1 1  -11   18   46 o   12.446   0.6720  163.184   16.263  172.713   26.534  157.450   20.582   12.651   1.0487   12.240   0.8407 0.4104271 1.344087 
1 1 1  -11   18   47 o   4.6081   1.2628   22.781   18.132   1.3209   28.328   37.675   23.600   3.8564   1.7384   5.3597   1.8320 -1.503303 2.525536 
1 1 1  -11   19    1 o   49.773   0.6597  2483.67   65.620  2605.32   93.080  2363.48   92.523   50.988   0.9128   48.559   0.9527 2.428684 1.319384 
1 1 1  -11   19    2 o   61.789   0.9407  3823.76  109.316  3869.43  190.782  3801.44  133.383   62.016   1.5382   61.563   1.0833 0.4531708 1.881365 
1 1 1  -11   19    3 o   10.860   0.6160  119.133   12.366  115.641   22.070  120.731   14.931   10.739   1.0275   10.981   0.6798 -0.2421827 1.232076 
1 1 1  -11   19    4 o   33.786   0.6267  1120.47   40.200  1217.21   69.965  1072.79   49.117   34.843   1.0040   32.730   0.7503 2.113384 1.253417 
1 1 1  -11   19    5 o   48.173   0.7846  2324.71   71.281  2338.36  123.552  2317.89   87.270   48.253   1.2802   48.093   0.9073 0.1604233 1.569155 
1 1 1  -11   19    6 o   30.006   0.6096  896.569   34.635  919.320   59.838  885.107   42.473   30.281   0.9881   29.730   0.7143 0.5503082 1.219214 
1 1 1  -11   19    7 o   40.698   0.6893  1635.35   53.492  1743.82   91.863  1579.70   65.799   41.688   1.1018   39.707   0.8285 1.981022 1.378548 
1 1 1  -11   19    8 o   31.054   0.5981  950.181   35.625  1022.91   60.513  911.600   44.073   31.940   0.9473   30.169   0.7304 1.771460 1.196201 
1 1 1  -11   19    9 o   1.9590   0.6540  -9.2813   6.1718 -10.9431   11.021  -8.5222   7.4493   2.1785   1.0185   1.7395   0.8207 0.4390637 1.308007 
1 1 1  -11   19   10 o   11.050   0.6434  126.404   12.734  131.807   15.158  113.446   23.473   11.472   0.6607   10.627   1.1043 0.8441076 1.286893 
1 1 1  -11   19   11 o   47.428   0.7909  2282.42   68.869  2317.38   82.767  2203.74  124.168   48.070   0.8609   46.785   1.3270 1.285305 1.581789 
1 1 1  -11   19   12 o   5.8393   0.8545   36.846   9.1452   40.170   11.088   29.776   16.172   6.3283   0.8761   5.3503   1.4673 0.9780564 1.708958 
1 1 1  -11   19   13 o   9.3136   0.6332   81.837   10.510   76.201   12.149   98.601   20.954   8.7205   0.6966   9.9068   1.0575 -1.186260 1.266349 
1 1 1  -11   19   14 o   45.685   0.7342  2070.31   62.416  2025.45   75.139  2170.15  112.106   44.935   0.8361   46.434   1.2071 -1.499260 1.468414 
1 1 1  -11   19   15 o   6.5770   0.6162   41.958   7.9645   35.408   10.190   52.241   12.768   5.9399   0.8578   7.2141   0.8849 -1.274249 1.232428 
1 1 1  -11   19   16 o   9.5533   0.6107   86.038   10.505   79.537   12.207  104.596   20.623   8.9072   0.6852   10.199   1.0110 -1.292241 1.221312 
1 1 1  -11   19   17 f   22.339   0.5541  508.483   22.717  520.788   27.359  481.160   40.768   22.797   0.6000   21.881   0.9316 0.9164963 1.108121 
1 1 1  -11   19   18 o   10.616   0.6202  112.783   11.744  112.248   13.770  114.210   22.494   10.581   0.6507   10.650   1.0560 -0.6939030E-01 1.240417 
1 1 1  -11   19   19 o   16.132   0.5406  256.660   16.148  249.429   19.330  273.365   29.378   15.774   0.6127   16.490   0.8908 -0.7166901 1.081153 
1 1 1  -11   19   20 o   28.680   0.5903  826.089   31.507  825.665   38.126  827.003   55.955   28.692   0.6644   28.667   0.9760 0.2532959E-01 1.180637 
1 1 1  -11   19   21 o   7.9736   0.7196   53.907   10.430   40.995   12.062   92.185   20.768   6.3836   0.9447   9.5636   1.0858 -3.179928 1.439249 
1 1 1  -11   19   22 o   11.080   0.6561  126.860   12.814  130.814   15.064  116.507   24.372   11.419   0.6596   10.742   1.1344 0.6769180 1.312257 
1 1 1  -11   19   23 o   4.6904   0.7612   22.945   7.9948   39.510   11.126   5.2619   11.495   6.2650   0.8880   3.1159   1.2367 3.149035 1.522450 
1 1 1  -11   19   24 o   22.210   0.4550  494.876   20.177  456.546   28.254  534.762   28.822   21.330   0.6623   23.090   0.6241 -1.759407 0.9100532 
1 1 1  -11   19   25 o   27.177   0.4754  741.531   25.828  712.643   36.426  770.739   36.627   26.643   0.6836   27.711   0.6609 -1.068285 0.9508023 
1 1 1  -11   19   26 f   18.140   0.5866  330.925   19.513  330.324   23.329  332.327   35.604   18.137   0.6431   18.142   0.9813 -0.5073547E-02 1.173233 
1 1 1  -11   19   27 o   24.235   0.5897  594.494   26.515  599.499   32.078  583.700   47.111   24.430   0.6565   24.041   0.9798 0.3894882 1.179422 
1 1 1  -11   19   28 o   15.771   0.6214  254.622   17.574  259.683   20.810  242.039   32.815   16.078   0.6471   15.463   1.0611 0.6150084 1.242857 
1 1 1  -11   19   29 o   12.862   0.5961  166.031   14.660  169.218   24.758  164.311   18.193   12.942   0.9565   12.782   0.7116 0.1601601 1.192172 
1 1 1  -11   19   30 o   31.541   0.7027  1006.13   44.324  1010.09   63.001  1002.26   62.371   31.601   0.9968   31.480   0.9906 0.1204967 1.405351 
1 1 1  -11   19   31 o   22.449   0.6563  509.845   29.367  458.694   41.244  562.442   41.823   21.296   0.9684   23.603   0.8860 -2.307453 1.312517 
1 1 1  -11   19   32 o   4.8139   0.9732   24.640   10.256   32.337   13.707   14.849   15.460   5.5214   1.2680   4.1063   1.4766 1.415083 1.946329 
1 1 1  -11   19   33 o   6.7108   1.0549   48.935   13.639   40.857   22.564   53.585   17.121   6.1726   1.7483   7.2491   1.1809 -1.076468 2.109786 
1 1 1  -11   19   34 o   19.313   0.6355  385.258   22.609  357.638   40.043  398.184   27.393   18.745   1.0681   19.881   0.6889 -1.136038 1.271010 
1 1 1  -11   19   35 o   6.5003   1.0550   46.748   16.001   4.8286   23.905   80.779   21.538   4.1227   1.7264   8.8780   1.2130 -4.755263 2.109946 
1 1 1  -11   19   36 o   4.3146   1.0844   17.077   11.441   16.958   14.301   17.287   19.068   4.1812   1.4261   4.4481   1.6338 -0.2669783 2.168705 
1 1 1  -11   19   37 o   7.9385   0.9113   68.767   13.179   74.521   16.469   58.524   21.974   8.5440   0.9638   7.3329   1.5470 1.211161 1.822647 
1 1 1  -11   19   38 o   12.214   0.5718  151.659   13.967  152.436   19.628  150.862   19.879   12.248   0.8013   12.181   0.8160 0.6701469E-01 1.143636 
1 1 1  -11   19   39 o   14.495   0.5299  213.500   15.356  222.264   21.826  204.910   21.608   14.794   0.7377   14.197   0.7610 0.5962601 1.059844 
1 1 1  -11   19   40 o   16.828   0.5136  288.011   17.284  281.006   24.370  295.101   24.518   16.620   0.7332   17.037   0.7195 -0.4170666 1.027263 
1 1 1  -11   19   41 o   10.352   0.6153  109.987   12.732  105.690   17.704  114.589   18.323   10.142   0.8728   10.562   0.8674 -0.4201174 1.230518 
1 1 1  -11   19   42 o   15.314   0.5236  240.221   16.005  223.797   22.690  256.486   22.579   14.779   0.7676   15.848   0.7124 -1.069007 1.047222 
1 1 1  -11   19   43 f   11.526   0.5947  137.950   13.648  122.282   19.167  154.062   19.437   10.840   0.8841   12.213   0.7958 -1.372719 1.189499 
1 1 1  -11   19   44 o   3.8020   1.0585   11.244   11.696   17.115   18.376   7.2474   15.163   4.1875   1.5904   3.4165   1.3973 0.7710140 2.116994 
1 1 1  -11   19   45 o   5.0075   0.9920   23.851   11.864   53.778   18.891   4.3619   15.245   6.7816   1.4375   3.2334   1.3676 3.548217 1.984090 
1 1 1  -11   19   46 o   15.483   0.7327  262.239   20.165  253.053   37.841  265.883   23.831   15.004   1.2610   15.962   0.7465 -0.9587574 1.465416 
1 1 1  -11   19   47 o   3.3476   0.9381   2.1057   12.653 -71.7905   27.588   21.792   14.239   2.4255   1.2227   4.2697   1.4231 -1.844147 1.876269 
1 1 1  -11   20    1 o   9.6042   0.5351   91.843   10.212  107.880   15.052   78.170   13.899   10.377   0.7253   8.8316   0.7869 1.545179 1.070161 
1 1 1  -11   20    2 o   52.408   0.6794  2755.47   71.206  2813.02  101.076  2698.77  100.330   52.952   0.9544   51.864   0.9672 1.088734 1.358844 
1 1 1  -11   20    3 o   24.618   0.4759  606.818   23.426  625.843   33.460  588.526   32.808   24.997   0.6693   24.240   0.6767 0.7571182 0.9518041 
1 1 1  -11   20    4 o   29.758   0.6057  874.282   34.092  929.439   59.517  847.347   41.591   30.434   0.9778   29.082   0.7151 1.351559 1.211380 
1 1 1  -11   20    5 o   7.7152   0.6884   62.132   9.8295   53.054   16.865   66.803   12.096   7.2656   1.1606   8.1649   0.7408 -0.8993726 1.376880 
1 1 1  -11   20    6 o   49.278   0.7667  2379.90   72.111  2634.98  124.540  2251.25   88.446   51.188   1.2165   47.369   0.9336 3.818943 1.533460 
1 1 1  -11   20    7 o   14.248   0.5365  196.426   14.682  228.335   25.203  180.035   18.063   15.090   0.8351   13.406   0.6737 1.684401 1.072971 
1 1 1  -11   20    8 o   21.757   0.5384  473.232   22.455  478.801   37.655  470.158   27.973   21.849   0.8617   21.665   0.6456 0.1841488 1.076702 
1 1 1  -11   20    9 o   31.019   0.5874  956.106   35.111  997.242   58.588  933.052   43.859   31.524   0.9293   30.514   0.7187 1.009962 1.174748 
1 1 1  -11   20   10 o   35.487   0.7534  1261.17   53.195  1226.43   71.255  1304.90   79.953   34.944   1.0196   36.030   1.1095 -1.086086 1.506845 
1 1 1  -11   20   11 o   23.597   0.6415  552.617   29.954  518.808   39.136  600.434   46.543   22.740   0.8605   24.455   0.9516 -1.714619 1.282989 
1 1 1  -11   20   12 o   26.399   0.8683  699.409   45.844  699.409   45.844   0.0000   0.0000   26.399   0.8683  ?   ?       ?      ? 
1 1 1  -11   20   13 o   46.905   1.1926  2216.06  111.875  2216.06  111.875   0.0000   0.0000   46.905   1.1926  ?   ?       ?      ? 
1 1 1  -11   20   14 o   28.553   0.6500  820.368   37.036  841.406   51.075  797.040   53.783   28.945   0.8823   28.161   0.9549 0.7837505 1.300096 
1 1 1  -11   20   15 o   24.850   0.6223  618.540   30.879  588.004   42.262  653.511   45.228   24.195   0.8734   25.505   0.8866 -1.310400 1.244548 
1 1 1  -11   20   16 o   11.333   0.5808  125.097   12.118  119.451   14.387  138.884   22.482   10.915   0.6590   11.752   0.9565 -0.8369265 1.161598 
1 1 1  -11   20   17 o   23.559   0.5499  551.755   24.237  541.952   29.343  572.804   42.997   23.249   0.6310   23.869   0.9007 -0.6200485 1.099753 
1 1 1  -11   20   18 o   24.007   0.5557  571.889   24.963  559.755   30.204  598.039   44.341   23.627   0.6392   24.387   0.9091 -0.7605629 1.111317 
1 1 1  -11   20   19 o   4.6603   0.8130   23.241   7.5491   26.615   9.9495   18.663   11.589   5.0524   1.0198   4.2683   1.2663 0.7840953 1.625902 
1 1 1  -11   20   20 o   25.362   0.4613  644.989   23.391  638.054   32.557  652.386   33.628   25.222   0.6454   25.502   0.6593 -0.2800198 0.9226449 
1 1 1  -11   20   21 f   29.563   0.4855  877.017   28.701  857.926   40.149  896.969   41.044   29.235   0.6867   29.892   0.6865 -0.6578388 0.9709939 
1 1 1  -11   20   22 o   16.530   0.4482  273.703   14.806  261.843   20.458  286.745   21.454   16.155   0.6332   16.905   0.6345 -0.7506142 0.8964278 
1 1 1  -11   20   23 o   29.045   0.4838  846.608   28.104  840.606   39.478  852.776   40.018   28.941   0.6820   29.149   0.6864 -0.2080708 0.9676694 
1 1 1  -11   20   24 f   18.254   0.4512  334.468   16.469  334.209   23.028  334.739   23.563   18.248   0.6310   18.261   0.6452 -0.1295471E-01 0.9024215 
1 1 1  -11   20   25 o   18.494   0.4560  344.211   16.825  367.501   23.617  320.208   23.975   19.133   0.6172   17.854   0.6714 1.279789 0.9119874 
1 1 1  -11   20   26 o   6.0011   1.0105   36.416   10.739   34.750   12.391   41.447   21.528   5.7625   1.1155   6.2396   1.6854 -0.4771419 2.021095 
1 1 1  -11   20   27 o   25.515   0.5939  653.819   28.212  649.955   34.112  662.183   50.189   25.432   0.6707   25.598   0.9803 -0.1668510 1.187767 
1 1 1  -11   20   28 o   16.901   0.5771  276.381   18.108  258.763   21.571  318.428   33.324   16.045   0.6722   17.757   0.9383 -1.711531 1.154257 
1 1 1  -11   20   29 o   14.873   0.6324  225.949   17.116  229.909   20.453  216.696   31.265   15.123   0.6762   14.624   1.0690 0.4987059 1.264891 
1 1 1  -11   20   30 o   16.290   0.5940  277.986   18.096  236.173   30.356  301.035   22.539   15.275   0.9936   17.305   0.6512 -2.029915 1.188014 
1 1 1  -11   20   31 o   22.138   0.5620  488.500   23.798  513.655   40.461  475.195   29.426   22.544   0.8974   21.733   0.6770 0.8108406 1.124100 
1 1 1  -11   20   32 o   4.3300   1.4692   18.092   15.176   0.0000   0.0000   18.092   15.176  ?   ?    4.3300   1.4692      ?      ? 
1 1 1  -11   20   33 o   7.6017   1.0231   67.845   14.084   41.032   23.612   82.653   17.548   6.1784   1.8006   9.0250   0.9722 -2.846572 2.046290 
1 1 1  -11   20   34 o   12.823   0.6922  163.748   16.788  177.316   29.397  157.181   20.450   13.179   1.1153   12.467   0.8202 0.7118921 1.384451 
1 1 1  -11   20   35 o   16.564   0.6065  269.410   19.164  250.840   23.438  306.865   33.286   15.757   0.7437   17.370   0.9581 -1.612930 1.212906 
1 1 1  -11   20   36 o   11.892   0.6636  141.226   15.067  134.660   18.525  154.059   25.897   11.522   0.8039   12.262   1.0560 -0.7395544 1.327146 
1 1 1  -11   20   37 o   22.067   0.5812  490.605   24.798  477.799   31.121  512.878   41.041   21.720   0.7164   22.414   0.9155 -0.6939526 1.162488 
1 1 1  -11   20   38 o   14.117   0.5368  202.687   15.113  221.793   21.514  184.075   21.234   14.784   0.7276   13.451   0.7893 1.332907 1.073528 
1 1 1  -11   20   39 o   14.045   0.5334  200.828   14.967  213.094   21.331  188.934   21.006   14.473   0.7369   13.617   0.7713 0.8561802 1.066772 
1 1 1  -11   20   40 o   9.0777   0.6671   84.993   12.111   83.935   17.116   86.054   17.139   9.0195   0.9489   9.1359   0.9380 -0.1163454 1.334216 
1 1 1  -11   20   41 o   12.217   0.5711  153.776   13.877  136.276   19.690  171.045   19.560   11.505   0.8558   12.930   0.7564 -1.425075 1.142116 
1 1 1  -11   20   42 o   5.5588   0.9600   35.028   10.660   40.781   14.965   29.102   15.189   6.0540   1.2762   5.0636   1.4345 0.9903836 1.919986 
1 1 1  -11   20   43 o   6.4761   1.0091   48.785   12.424   45.543   20.230   50.749   15.743   6.1849   1.6172   6.7673   1.2075 -0.5824552 2.018236 
1 1 1  -11   20   44 f   4.2132   1.0386   14.913   11.481   33.865   18.300   2.6126   14.743   5.3154   1.5946   3.1111   1.3313 2.204327 2.077264 
1 1 1  -11   20   45 o   16.455   0.6014  295.589   17.189  263.524   32.813  307.716   20.180   15.591   1.0523   17.320   0.5826 -1.729158 1.202817 
1 1 1  -11   20   46 o   3.6414   1.0767  -8.5625   12.421   35.821   25.523 -22.3377   14.219   5.1757   1.8919   2.1071   1.0287 3.068624 2.153464 
1 1 1  -11   21    1 o   10.356   0.5101  106.809   10.532  118.141   15.608   97.337   14.270   10.857   0.7188   9.8551   0.7240 1.002385 1.020174 
1 1 1  -11   21    2 f   35.221   0.5416  1243.16   38.139  1290.64   54.455  1197.44   53.432   35.882   0.7588   34.561   0.7730 1.321339 1.083210 
1 1 1  -11   21    3 o   33.583   0.5247  1130.64   35.235  1111.39   50.011  1149.61   49.650   33.298   0.7510   33.868   0.7330 -0.5696678 1.049392 
1 1 1  -11   21    4 o   39.395   0.6910  1557.31   51.259  1561.32   89.049  1555.32   62.686   39.407   1.1299   39.384   0.7958 0.2205658E-01 1.382010 
1 1 1  -11   21    5 o   7.6415   0.7279   62.414   10.076   50.140   16.635   69.527   12.663   6.9551   1.2414   8.3279   0.7603 -1.372758 1.455707 
1 1 1  -11   21    6 o   10.098   0.5992  100.368   11.588  108.865   19.778   95.926   14.299   10.413   0.9496   9.7826   0.7309 0.6304569 1.198327 
1 1 1  -11   21    7 o   52.193   0.9306  2744.89   97.130  2787.08  138.874  2704.49  135.899   52.584   1.3205   51.802   1.3117 0.7822723 1.861252 
1 1 1  -11   21    8 o   36.765   0.7383  1358.11   54.271  1407.41   77.500  1310.68   76.023   37.421   1.0355   36.109   1.0527 1.311836 1.476638 
1 1 1  -11   21    9 o   32.661   0.7028  1069.34   45.909  1069.34   45.909   0.0000   0.0000   32.661   0.7028  ?   ?       ?      ? 
1 1 1  -11   21   10 o   38.083   0.7540  1454.65   57.433  1454.65   57.433   0.0000   0.0000   38.083   0.7540  ?   ?       ?      ? 
1 1 1  -11   21   11 o   8.3752   0.7414   70.357   12.419   70.357   12.419   0.0000   0.0000   8.3752   0.7414  ?   ?       ?      ? 
1 1 1  -11   21   12 o   10.588   0.8158  112.543   17.276  112.543   17.276   0.0000   0.0000   10.588   0.8158  ?   ?       ?      ? 
1 1 1  -11   21   13 o   26.592   0.8635  710.314   45.925  710.314   45.925   0.0000   0.0000   26.592   0.8635  ?   ?       ?      ? 
1 1 1  -11   21   14 o   15.063   0.5887  228.863   17.507  234.384   23.144  221.477   26.766   15.282   0.7572   14.844   0.9016 0.4380217 1.177415 
1 1 1  -11   21   15 o   20.049   0.5172  404.870   20.156  396.974   32.415  409.848   25.736   19.880   0.8153   20.217   0.6365 -0.3373146 1.034309 
1 1 1  -11   21   16 o   10.468   0.6291  109.672   13.081  106.245   17.400  114.127   19.839   10.283   0.8461   10.652   0.9312 -0.3692560 1.258155 
1 1 1  -11   21   17 o   14.848   0.5223  219.325   15.182  230.508   24.352  212.215   19.417   15.150   0.8037   14.546   0.6674 0.6039534 1.044688 
1 1 1  -11   21   18 o   10.746   0.5898  119.629   12.177  101.116   19.240  132.000   15.728   10.023   0.9598   11.470   0.6856 -1.447206 1.179567 
1 1 1  -11   21   19 o   22.441   0.5603  513.828   23.811  481.393   40.150  531.426   29.574   21.867   0.9180   23.015   0.6425 -1.147448 1.120516 
1 1 1  -11   21   20 o   18.996   0.5449  363.126   19.751  360.997   33.312  364.280   24.526   18.938   0.8795   19.053   0.6436 -0.1145897 1.089854 
1 1 1  -11   21   21 o   19.906   0.5539  400.736   20.875  389.997   35.595  406.366   25.771   19.686   0.9041   20.126   0.6402 -0.4406300 1.107818 
1 1 1  -11   21   22 o   10.754   0.5250  116.139   11.289  120.730   16.140  111.743   15.794   10.963   0.7361   10.546   0.7488 0.4167624 1.050057 
1 1 1  -11   21   23 o   10.956   0.5298  121.778   11.501  109.756   16.894  132.163   15.702   10.443   0.8089   11.470   0.6845 -1.027029 1.059654 
1 1 1  -11   21   24 o   29.554   0.4970  877.578   29.363  911.451   41.901  844.892   41.161   30.116   0.6957   28.992   0.7099 1.123398 0.9939085 
1 1 1  -11   21   25 o   8.3939   0.5927   71.541   9.7950   56.640   13.741   86.933   13.966   7.4922   0.9170   9.2957   0.7512 -1.803458 1.185433 
1 1 1  -11   21   26 o   20.155   0.4576  408.201   18.441  413.661   25.929  402.613   26.233   20.293   0.6389   20.018   0.6552 0.2751484 0.9151452 
1 1 1  -11   21   27 o   31.963   0.6308  1015.94   37.830  988.821   45.840  1073.86   66.987   31.351   0.7311   32.575   1.0282 -1.224487 1.261608 
1 1 1  -11   21   28 o   18.920   0.5874  348.243   20.644  328.488   24.637  394.808   37.825   18.075   0.6815   19.764   0.9569 -1.689083 1.174787 
1 1 1  -11   21   29 o   12.359   0.6512  148.627   14.848  140.162   17.621  169.357   27.574   11.798   0.7468   12.921   1.0670 -1.123663 1.302385 
1 1 1  -11   21   30 o   7.4692   0.8719   59.593   11.960   52.060   19.864   63.877   14.979   6.9928   1.4671   7.9455   0.9426 -0.9527822 1.743853 
1 1 1  -11   21   31 o   15.196   0.5787  229.887   16.843  244.459   28.614  222.161   20.836   15.540   0.9206   14.852   0.7014 0.6879683 1.157391 
1 1 1  -11   21   32 o   8.1322   1.0214   67.213   16.612   0.0000   0.0000   67.213   16.612  ?   ?    8.1322   1.0214      ?      ? 
1 1 1  -11   21   33 o   16.036   0.6677  267.653   19.712  243.398   34.734  279.176   23.941   15.437   1.1250   16.636   0.7196 -1.199037 1.335466 
1 1 1  -11   21   34 o   5.3005   1.0641   23.620   12.666   52.697   21.248   7.5942   15.774   6.9757   1.5619   3.6254   1.4456 3.350294 2.128169 
1 1 1  -11   21   35 o   22.945   0.5860  520.044   25.778  486.699   31.749  584.555   44.161   21.935   0.7237   23.954   0.9218 -2.019318 1.171929 
1 1 1  -11   21   36 o   12.864   0.6739  165.193   16.420  157.208   20.003  181.689   28.750   12.439   0.8041   13.288   1.0818 -0.8489408 1.347890 
1 1 1  -11   21   37 o   19.199   0.5065  373.758   19.447  368.216   27.297  379.468   27.710   19.055   0.7163   19.344   0.7163 -0.2889767 1.012967 
1 1 1  -11   21   38 o   4.8572   1.0230   25.612   10.690   23.867   14.942   27.441   15.300   4.7066   1.4470   5.0078   1.4465 -0.3011317 2.045999 
1 1 1  -11   21   39 o   5.6975   0.8929   35.307   10.608   55.036   15.213   16.635   14.800   7.2819   1.0446   4.1130   1.4483 3.168951 1.785717 
1 1 1  -11   21   40 o   8.5334   0.7088   76.513   11.819   57.934   16.588   95.671   16.844   7.4303   1.1162   9.6365   0.8740 -2.206161 1.417673 
1 1 1  -11   21   41 o   9.8778   0.7324  104.458   13.916   93.965   22.268  111.182   17.825   9.3892   1.1858   10.366   0.8598 -0.9770842 1.464725 
1 1 1  -11   21   42 o   6.9576   0.9599   59.977   12.600   32.707   19.763   78.651   16.354   5.2640   1.6711   8.6512   0.9452 -3.387221 1.919847 
1 1 1  -11   21   43 o   6.0471   1.0140   43.435   12.030   37.194   18.740   47.809   15.688   5.5715   1.5985   6.5226   1.2481 -0.9510345 2.028017 
1 1 1  -11   21   44 o   18.022   0.5730  340.433   18.426  340.617   34.918  340.362   21.692   17.833   0.9790   18.211   0.5956 -0.3779984 1.145951 
1 1 1  -11   21   45 o   7.7345   1.0503   62.512   12.398   88.673   30.130   57.179   13.603   8.1710   1.8825   7.2981   0.9320 0.8729415 2.100535 
1 1 1  -11   22    1 o   20.262   0.4676  412.106   18.923  392.826   27.031  430.637   26.500   19.795   0.6828   20.729   0.6392 -0.9339504 0.9352682 
1 1 1  -11   22    2 o   18.882   0.5383  362.824   19.639  379.482   25.080  336.422   31.575   19.459   0.6444   18.306   0.8624 1.153030 1.076606 
1 1 1  -11   22    3 o   12.529   0.6582  161.022   16.140  134.300   24.046  182.930   21.774   11.556   1.0404   13.502   0.8063 -1.946227 1.316310 
1 1 1  -11   22    4 o   51.103   0.9298  2636.06   94.950  2627.17  137.032  2644.27  131.687   51.010   1.3432   51.196   1.2861 -0.1862030 1.859628 
1 1 1  -11   22    5 o   20.208   0.6113  409.111   24.658  423.925   36.241  396.342   33.648   20.546   0.8820   19.870   0.8467 0.6763935 1.222609 
1 1 1  -11   22    6 o   40.561   0.7862  1653.86   63.698  1775.64   91.978  1541.62   88.299   41.998   1.0950   39.125   1.1284 2.873272 1.572400 
1 1 1  -11   22    7 o   44.506   0.8327  1995.18   74.092  2073.70  106.157  1920.60  103.459   45.361   1.1701   43.650   1.1851 1.711014 1.665430 
1 1 1  -11   22    8 o   24.176   0.8827  587.135   42.680  587.135   42.680   0.0000   0.0000   24.176   0.8827  ?   ?       ?      ? 
1 1 1  -11   22    9 o   14.848   0.6101  220.968   18.119  220.968   18.119   0.0000   0.0000   14.848   0.6101  ?   ?       ?      ? 
1 1 1  -11   22   10 o   4.4217   0.8907   20.983   8.0278   23.504   9.5474   14.900   14.831   4.7413   1.0358   4.1020   1.4493 0.6393342 1.781381 
1 1 1  -11   22   11 o   26.571   0.5980  699.434   28.548  687.188   33.518  731.785   54.481   26.180   0.6402   26.963   1.0103 -0.7831173 1.196036 
1 1 1  -11   22   12 o   34.081   0.6609  1173.52   40.673  1180.58   48.194  1156.05   75.820   34.303   0.7025   33.859   1.1196 0.4442062 1.321774 
1 1 1  -11   22   13 o   20.017   0.4418  402.143   17.594  405.865   23.767  397.631   26.171   20.123   0.5905   19.912   0.6572 0.2107067 0.8835338 
1 1 1  -11   22   14 o   27.289   0.4719  748.990   25.656  775.604   35.148  718.641   37.534   27.813   0.6319   26.764   0.7012 1.048923 0.9438908 
1 1 1  -11   22   15 o   37.938   0.5420  1443.22   41.094  1394.76   56.867  1496.17   59.450   37.273   0.7628   38.603   0.7700 -1.329861 1.083901 
1 1 1  -11   22   16 f   19.902   0.4421  396.833   17.573  390.054   24.140  404.476   25.631   19.723   0.6120   20.081   0.6382 -0.3588943 0.8841823 
1 1 1  -11   22   17 o   19.076   0.5555  370.122   19.611  377.728   23.751  353.828   34.762   19.406   0.6120   18.745   0.9272 0.6605015 1.110958 
1 1 1  -11   22   18 o   18.922   0.5372  359.879   19.553  359.347   32.419  360.183   24.514   18.898   0.8577   18.945   0.6470 -0.4712868E-01 1.074378 
1 1 1  -11   22   19 o   12.495   0.5649  158.662   13.611  150.051   22.111  163.915   17.270   12.210   0.9054   12.780   0.6757 -0.5696821 1.129742 
1 1 1  -11   22   20 f   11.470   0.5931  135.048   12.980  122.677   21.350  142.302   16.348   11.034   0.9674   11.906   0.6865 -0.8721123 1.186267 
1 1 1  -11   22   21 o   4.8642   0.9196   23.488   9.1122   33.193   14.529   17.196   11.699   5.6046   1.3183   4.1238   1.2824 1.480801 1.839136 
1 1 1  -11   22   22 o   21.121   0.5705  454.432   22.623  432.995   38.988  465.315   27.779   20.716   0.9410   21.526   0.6452 -0.8100033 1.140977 
1 1 1  -11   22   23 o   5.1721   0.9528   26.756   9.7034   35.126   16.187   22.061   12.123   5.7545   1.4161   4.5896   1.2751 1.164944 1.905548 
1 1 1  -11   22   24 o   19.049   0.5742  369.450   20.436  354.070   35.604  377.006   24.956   18.724   0.9507   19.373   0.6441 -0.6482830 1.148373 
1 1 1  -11   22   25 o   9.7678   0.6897   97.796   12.639   92.338   21.751  100.578   15.529   9.5404   1.1400   9.9953   0.7768 -0.4549208 1.379475 
1 1 1  -11   22   26 o   4.5255   1.0118   20.875   10.066   17.965   17.018   22.441   12.484   4.4241   1.5534   4.6270   1.2969 -0.2029548 2.023643 
1 1 1  -11   22   27 o   13.288   0.7547  178.308   20.014  169.029   27.262  189.156   29.477   12.916   1.0554   13.659   1.0790 -0.7432814 1.509331 
1 1 1  -11   22   28 o   4.8136   1.1373   22.142   12.410   20.320   15.370   25.554   21.035   4.5179   1.4773   5.1093   1.7297 -0.5913091 2.274668 
1 1 1  -11   22   29 o   9.6149   0.8261   94.999   14.849   96.670   18.142   91.609   25.847   9.7760   0.9279   9.4539   1.3670 0.3221025 1.652174 
1 1 1  -11   22   30 o   13.658   0.6802  186.532   17.784  180.482   21.995  197.957   30.223   13.367   0.8227   13.949   1.0834 -0.5812616 1.360365 
1 1 1  -11   22   31 o   5.0545   1.3126   27.208   13.388   0.0000   0.0000   27.208   13.388  ?   ?    5.0545   1.3126      ?      ? 
1 1 1  -11   22   32 o   13.765   0.7239  191.178   19.929   0.0000   0.0000  191.178   19.929  ?   ?    13.765   0.7239      ?      ? 
1 1 1  -11   22   33 o   3.0054   1.3147  -2.5740   15.025   0.0000   0.0000  -2.5740   15.025  ?   ?    3.0054   1.3147      ?      ? 
1 1 1  -11   22   34 o   19.743   0.5892  393.724   22.237  388.734   27.583  402.989   37.585   19.609   0.7033   19.878   0.9454 -0.2691669 1.178326 
1 1 1  -11   22   35 o   3.8313   1.0606   10.482   11.671   14.599   14.071   1.4058   20.893   3.9616   1.4104   3.7011   1.5844 0.2605152 2.121160 
1 1 1  -11   22   36 f   5.5999   1.0729   36.344   12.075   41.049   14.361   24.997   22.304   6.1891   1.2036   5.0106   1.7765 1.178458 2.145839 
1 1 1  -11   22   37 o   25.183   0.5078  644.557   25.572  634.390   36.131  654.763   36.199   24.981   0.7231   25.385   0.7130 -0.4037209 1.015529 
1 1 1  -11   22   38 o   22.073   0.5062  496.074   22.332  512.771   31.480  479.160   31.685   22.455   0.7010   21.691   0.7304 0.7638741 1.012310 
1 1 1  -11   22   39 o   16.880   0.6082  294.516   19.742  288.119   32.515  298.250   24.846   16.666   0.9755   17.094   0.7267 -0.4277058 1.216433 
1 1 1  -11   22   40 o   9.0948   0.7770   88.173   13.549   83.820   22.216   90.751   17.096   8.8408   1.2564   9.3488   0.9143 -0.5079317 1.553909 
1 1 1  -11   22   41 o   10.370   0.7120  113.653   14.211  113.756   23.442  113.593   17.869   10.296   1.1384   10.444   0.8554 -0.1487570 1.424018 
1 1 1  -11   22   42 o   11.673   0.6827  156.072   13.452  118.795   25.457  170.515   15.846   10.435   1.2197   12.910   0.6137 -2.475031 1.365403 
1 1 1  -11   22   43 f   9.1420   0.7650   89.553   13.529   95.099   22.343   86.343   16.999   9.2774   1.2042   9.0065   0.9437 0.2709036 1.529924 
1 1 1  -11   22   44 o   15.907   0.5697  265.621   16.308  268.098   30.544  264.633   19.287   15.782   0.9677   16.033   0.6015 -0.2508554 1.139400 
1 1 1  -11   23    1 o   31.582   0.6045  993.112   37.036  966.648   46.693  1038.00   60.815   31.036   0.7522   32.128   0.9464 -1.091951 1.208981 
1 1 1  -11   23    2 o   13.249   0.6264  172.827   16.422  210.790   25.266  145.057   21.609   14.484   0.8722   12.014   0.8994 2.470580 1.252823 
1 1 1  -11   23    3 o   31.584   0.7046  1000.92   44.406  1043.80   65.533  964.524   60.381   32.203   1.0175   30.964   0.9750 1.238852 1.409239 
1 1 1  -11   23    4 o   17.083   0.6172  294.262   20.966  282.583   30.999  304.110   28.464   16.765   0.9245   17.402   0.8179 -0.6370773 1.234356 
1 1 1  -11   23    5 o   17.358   0.5642  310.430   18.304  279.476   31.327  326.476   22.555   16.670   0.9396   18.046   0.6249 -1.375723 1.128455 
1 1 1  -11   23    6 o   23.612   0.5541  553.781   24.921  579.228   42.703  540.639   30.689   24.005   0.8895   23.218   0.6609 0.7866058 1.108106 
1 1 1  -11   23    7 o   12.924   0.5473  166.832   13.666  171.071   22.576  164.381   17.169   13.047   0.8652   12.802   0.6705 0.2449589 1.094618 
1 1 1  -11   23    8 f   4.1491   0.8824   14.247   7.8647   7.7333   9.5382   28.080   13.901   3.1266   1.1544   5.1717   1.3349 -2.045109 1.764782 
1 1 1  -11   23    9 o   30.556   0.6396  937.238   35.230  935.174   41.609  942.464   66.213   30.533   0.6814   30.579   1.0826 -0.4639244E-01 1.279215 
1 1 1  -11   23   10 o   51.003   0.7995  2572.83   75.607  2492.41   90.564  2757.80  137.349   49.788   0.9095   52.217   1.3152 -2.429207 1.599010 
1 1 1  -11   23   11 o   20.839   0.5848  442.737   21.506  450.407   25.201  422.184   41.253   21.198   0.5944   20.479   1.0072 0.7193050 1.169526 
1 1 1  -11   23   12 o   37.261   0.6434  1334.62   44.217  1245.76   52.364  1555.46   82.544   35.229   0.7432   39.292   1.0504 -4.063065 1.286716 
1 1 1  -11   23   13 o   33.369   0.5070  1117.47   33.778  1114.85   46.399  1120.42   49.270   33.331   0.6960   33.407   0.7374 -0.7588196E-01 1.014032 
1 1 1  -11   23   14 o   37.641   0.5389  1427.64   40.436  1499.06   55.946  1349.51   58.512   38.638   0.7240   36.644   0.7984 1.994164 1.077744 
1 1 1  -11   23   15 o   42.892   0.5860  1851.17   50.219  1871.94   69.673  1828.72   72.449   43.148   0.8074   42.635   0.8496 0.5133972 1.172060 
1 1 1  -11   23   16 o   24.348   0.4618  595.346   22.440  602.075   30.867  587.804   32.680   24.497   0.6300   24.199   0.6752 0.2979851 0.9235117 
1 1 1  -11   23   17 o   18.088   0.4472  328.702   16.145  337.412   22.304  319.116   23.400   18.343   0.6080   17.834   0.6560 0.5084305 0.8944356 
1 1 1  -11   23   18 o   44.543   0.7624  2030.92   62.902  2079.83   76.328  1927.39  111.045   45.474   0.8393   43.612   1.2731 1.861336 1.524841 
1 1 1  -11   23   19 o   6.7296   0.6523   45.542   8.6639   36.166   11.867   56.243   12.679   5.9855   0.9913   7.4737   0.8482 -1.488137 1.304668 
1 1 1  -11   23   20 f   17.883   0.4568  320.916   16.332  310.762   22.765  331.684   23.443   17.591   0.6471   18.174   0.6449 -0.5827789 0.9135842 
1 1 1  -11   23   21 o   8.2665   0.6089   68.627   10.028   77.565   14.614   60.672   13.786   8.7755   0.8326   7.7574   0.8886 1.018048 1.217715 
1 1 1  -11   23   22 o   18.208   0.4680  332.850   17.031  350.264   24.418  316.353   23.766   18.672   0.6539   17.743   0.6697 0.9288940 0.9359864 
1 1 1  -11   23   23 o   7.1017   0.6944   50.692   9.7981   59.536   14.399   43.065   13.371   7.6787   0.9376   6.5247   1.0247 1.154071 1.388890 
1 1 1  -11   23   24 o   9.0378   0.6716   80.164   11.694   91.165   19.851   74.318   14.472   9.4893   1.0460   8.5863   0.8427 0.9030647 1.343231 
1 1 1  -11   23   25 o   6.5787   0.9271   49.059   11.159   33.616   19.114   57.043   13.744   5.6411   1.6131   7.5162   0.9143 -1.875039 1.854178 
1 1 1  -11   23   26 o   33.589   0.6522  1133.02   40.923  1159.80   72.519  1120.51   49.570   33.818   1.0722   33.361   0.7429 0.4566231 1.304440 
1 1 1  -11   23   27 o   17.023   0.5710  279.750   18.305  329.442   32.881  257.430   22.036   18.052   0.9107   15.995   0.6889 2.057252 1.141917 
1 1 1  -11   23   28 o   17.028   0.7182  294.222   24.368  262.791   34.108  326.992   34.827   16.087   1.0601   17.968   0.9692 -1.880230 1.436334 
1 1 1  -11   23   29 o   14.251   0.7664  206.787   21.821  207.411   30.192  206.105   31.574   14.280   1.0571   14.223   1.1100 0.5729771E-01 1.532846 
1 1 1  -11   23   30 f   10.022   0.9960  105.318   18.703   71.527   25.550  144.333   27.453   8.1574   1.6231   11.887   1.1547 -3.730008 1.991972 
1 1 1  -11   23   31 o   19.898   0.6805  399.129   27.081   0.0000   0.0000  399.129   27.081  ?   ?    19.898   0.6805      ?      ? 
1 1 1  -11   23   32 o   7.5312   1.0017   57.816   15.088   0.0000   0.0000   57.816   15.088  ?   ?    7.5312   1.0017      ?      ? 
1 1 1  -11   23   33 o   6.9152   1.1509   49.259   15.918   0.0000   0.0000   49.259   15.918  ?   ?    6.9152   1.1509      ?      ? 
1 1 1  -11   23   34 o   12.193   1.0388  152.704   25.333   0.0000   0.0000  152.704   25.333  ?   ?    12.193   1.0388      ?      ? 
1 1 1  -11   23   35 o   12.785   0.7124  169.742   17.686  175.710   22.719  160.563   28.174   13.119   0.8659   12.451   1.1314 0.6681509 1.424739 
1 1 1  -11   23   36 o   9.7485   0.8563  102.262   15.952  111.427   20.433   87.957   25.528   10.398   0.9826   9.0990   1.4028 1.298961 1.712680 
1 1 1  -11   23   37 o   2.9607   0.9214  -3.2722   10.693   1.7528   15.264  -8.1156   14.986   3.1988   1.3614   2.7225   1.2419 0.4762866 1.842718 
1 1 1  -11   23   38 o   4.7007   1.1801   9.5152   13.632   48.590   27.340  -3.4124   15.726   6.4182   1.9543   2.9832   1.3233 3.434982 2.360225 
1 1 1  -11   23   39 f   3.8983   1.0487   12.742   11.780   3.1573   18.222   19.622   15.439   3.4805   1.4845   4.3162   1.4817 -0.8357351 2.097396 
1 1 1  -11   23   40 o   24.380   0.6297  637.577   28.912  564.455   48.198  678.680   36.136   23.062   1.0449   25.698   0.7031 -2.635208 1.259464 
1 1 1  -11   23   41 o   7.4906   0.9825   72.536   13.413   35.510   21.586   95.824   17.119   5.4212   1.7491   9.5600   0.8953 -4.138795 1.964936 
1 1 1  -11   23   42 o   4.1909   0.9758   20.740   9.8042   8.8647   18.408   25.443   11.584   3.6676   1.5236   4.7142   1.2194 -1.046558 1.951513 
1 1 1  -11   23   43 o   8.7145   0.7336   80.113   11.637   88.441   21.790   76.790   13.764   8.8850   1.2262   8.5440   0.8055 0.3409824 1.467108 
1 1 1  -11   23   44 o   4.6124   0.9513   30.468   11.142 -15.8689   27.829   39.313   12.159   3.3231   1.5735   5.9016   1.0695 -2.578523 1.902529 
1 1 1  -11   24    1 o   5.1756   0.7959   27.537   8.2326   19.322   11.388   36.530   11.915   4.3266   1.2475   6.0247   0.9889 -1.698137 1.591852 
1 1 1  -11   24    2 o   25.926   0.6143  680.563   29.549  661.712   52.383  689.361   35.785   25.636   1.0217   26.216   0.6825 -0.5795898 1.228678 
1 1 1  -11   24    3 o   47.648   0.7730  2280.64   69.170  2309.88  121.051  2266.47   84.285   47.810   1.2660   47.485   0.8875 0.3254433 1.546054 
1 1 1  -11   24    4 o   43.395   0.7502  1926.00   60.732  1814.62  105.627  1981.01   74.228   42.383   1.2461   44.407   0.8358 -2.023937 1.500436 
1 1 1  -11   24    5 o   29.905   0.6019  896.995   34.020  903.340   58.717  893.789   41.739   29.961   0.9799   29.848   0.6992 0.1127529 1.203761 
1 1 1  -11   24    6 o   25.012   0.5600  618.157   26.770  661.919   45.775  595.411   33.001   25.660   0.8920   24.364   0.6773 1.296072 1.119942 
1 1 1  -11   24    7 o   32.925   0.7554  1096.54   49.415  1133.34   66.845  1052.20   73.378   33.553   0.9961   32.297   1.1360 1.255711 1.510873 
1 1 1  -11   24    8 o   52.051   0.8355  2722.11   80.504  2699.93   96.824  2771.80  144.891   51.803   0.9345   52.299   1.3852 -0.4954948 1.670995 
1 1 1  -11   24    9 o   11.346   0.5825  126.173   12.015  121.926   14.166  137.054   22.677   11.025   0.6424   11.667   0.9719 -0.6413631 1.165003 
1 1 1  -11   24   10 o   40.211   0.6944  1590.99   51.325  1535.59   61.002  1725.24   94.963   39.095   0.7802   41.327   1.1489 -2.231464 1.388789 
1 1 1  -11   24   11 o   29.442   0.6142  859.102   32.629  842.431   38.402  902.385   61.876   28.973   0.6627   29.910   1.0344 -0.9371872 1.228458 
1 1 1  -11   24   12 o   9.5436   0.4857   91.832   9.1478   93.999   12.080   88.918   14.007   9.6795   0.6240   9.4077   0.7444 0.2717810 0.9713647 
1 1 1  -11   24   13 o   40.393   0.5628  1638.57   45.422  1603.56   62.665  1677.33   65.932   39.942   0.7844   40.845   0.8071 -0.9023285 1.125509 
1 1 1  -11   24   14 o   51.103   0.6525  2627.32   66.667  2569.58   92.781  2688.94   95.856   50.525   0.9182   51.682   0.9274 -1.156757 1.305008 
1 1 1  -11   24   15 o   34.578   0.5215  1200.42   36.025  1193.74   49.789  1207.74   52.190   34.480   0.7220   34.675   0.7526 -0.1954346 1.042901 
1 1 1  -11   24   16 o   36.650   0.5391  1350.22   39.483  1350.78   54.764  1349.62   56.976   36.662   0.7469   36.639   0.7775 0.2320099E-01 1.078144 
1 1 1  -11   24   17 o   35.980   0.5387  1301.87   38.747  1296.04   53.980  1308.07   55.651   35.900   0.7518   36.061   0.7716 -0.1607971 1.077322 
1 1 1  -11   24   18 o   10.912   0.4909  119.773   10.701  122.312   14.869  117.045   15.411   11.034   0.6738   10.791   0.7141 0.2432098 0.9817912 
1 1 1  -11   24   19 o   10.388   0.5075  108.358   10.534  105.627   14.529  111.385   15.295   10.251   0.7087   10.525   0.7266 -0.2742815 1.015001 
1 1 1  -11   24   20 o   7.5928   0.6169   58.058   9.3590   56.654   12.899   59.618   13.601   7.4969   0.8603   7.6887   0.8844 -0.1918745 1.233814 
1 1 1  -11   24   21 o   37.787   0.5537  1437.63   41.844  1445.72   58.920  1429.40   59.435   37.896   0.7774   37.678   0.7887 0.2181892 1.107428 
1 1 1  -11   24   22 o   11.488   0.5282  132.969   12.112  129.898   17.570  135.749   16.719   11.359   0.7734   11.617   0.7196 -0.2582521 1.056352 
1 1 1  -11   24   23 o   26.292   0.4885  695.045   25.657  741.904   36.609  649.815   35.968   27.167   0.6738   25.418   0.7075 1.748699 0.9770329 
1 1 1  -11   24   24 o   35.197   0.5409  1247.40   38.066  1287.24   54.113  1208.37   53.559   35.756   0.7567   34.638   0.7731 1.117889 1.081821 
1 1 1  -11   24   25 o   16.371   0.4958  269.682   16.189  270.432   23.793  269.035   22.092   16.389   0.7259   16.354   0.6754 0.3493309E-01 0.9915287 
1 1 1  -11   24   26 o   19.149   0.4843  368.469   18.527  379.257   26.963  358.819   25.501   19.412   0.6945   18.885   0.6752 0.5269718 0.9685880 
1 1 1  -11   24   27 o   25.942   0.4948  676.687   25.641  723.478   37.012  633.508   35.555   26.805   0.6904   25.079   0.7089 1.726698 0.9895110 
1 1 1  -11   24   28 o   12.127   0.5534  147.162   13.357  162.127   20.137  135.403   17.850   12.671   0.7946   11.583   0.7705 1.087917 1.106863 
1 1 1  -11   24   29 o   23.337   0.6258  552.161   27.508  553.232   33.695  550.020   47.631   23.421   0.7193   23.252   1.0242 0.1690292 1.251580 
1 1 1  -11   24   30 o   5.3793   1.2412   29.843   15.331   28.874   21.134   30.920   22.273   5.2966   1.7323   5.4620   1.7779 -0.1654005 2.482306 
1 1 1  -11   24   31 o   11.026   0.8772  126.082   19.200  141.019   26.873  110.505   27.443   11.722   1.1463   10.331   1.3282 1.390748 1.754440 
1 1 1  -11   24   32 o   15.691   0.7087  249.091   22.240   0.0000   0.0000  249.091   22.240  ?   ?    15.691   0.7087      ?      ? 
1 1 1  -11   24   33 o   10.876   1.0213  121.427   22.214   0.0000   0.0000  121.427   22.214  ?   ?    10.876   1.0213      ?      ? 
1 1 1  -11   24   34 o   11.004   1.0746  125.108   23.651   0.0000   0.0000  125.108   23.651  ?   ?    11.004   1.0746      ?      ? 
1 1 1  -11   24   35 o   2.5598   1.2143 -18.5746   16.726   0.0000   0.0000 -18.5746   16.726  ?   ?    2.5598   1.2143      ?      ? 
1 1 1  -11   24   36 o   7.5560   1.0942   59.484   16.536   0.0000   0.0000   59.484   16.536  ?   ?    7.5560   1.0942      ?      ? 
1 1 1  -11   24   37 o   7.5203   1.1208   59.357   16.858   0.0000   0.0000   59.357   16.858  ?   ?    7.5203   1.1208      ?      ? 
1 1 1  -11   24   38 o   9.9680   0.9120  103.150   18.181   0.0000   0.0000  103.150   18.181  ?   ?    9.9680   0.9120      ?      ? 
1 1 1  -11   24   39 o   18.548   0.7207  354.068   26.735   0.0000   0.0000  354.068   26.735  ?   ?    18.548   0.7207      ?      ? 
1 1 1  -11   24   40 o   10.442   0.7197  112.450   15.031   0.0000   0.0000  112.450   15.031  ?   ?    10.442   0.7197      ?      ? 
1 1 1  -11   24   41 o   6.1325   1.0975   41.720   12.967   0.0000   0.0000   41.720   12.967  ?   ?    6.1325   1.0975      ?      ? 
1 1 1  -11   24   42 o   6.2394   1.0931   51.593   12.056   36.903   28.130   54.899   13.343   5.3115   1.9782   7.1673   0.9308 -1.855829 2.186269 
1 1 1  -11   24   43 o   8.1876   1.0332   77.585   12.643   85.513   29.614   75.818   13.981   7.9291   1.8935   8.4462   0.8277 -0.5170927 2.066484 
1 1 1  -11   25    1 o   16.600   0.6859  277.186   22.735  255.685   31.521  300.497   32.821   15.928   0.9895   17.273   0.9501 -1.344724 1.371769 
1 1 1  -11   25    2 o   14.869   0.6858  222.374   20.376  210.865   28.201  234.943   29.472   14.467   0.9747   15.271   0.9649 -0.8047791 1.371542 
1 1 1  -11   25    3 o   7.6462   0.8179   58.795   12.410   56.852   16.435   61.372   18.930   7.5042   1.0950   7.7882   1.2153 -0.2840400 1.635857 
1 1 1  -11   25    4 o   21.002   0.5934  458.956   23.103  400.510   39.767  488.732   28.384   19.933   0.9975   22.070   0.6430 -2.137655 1.186817 
1 1 1  -11   25    5 o   20.613   0.5794  441.557   22.292  385.135   37.877  471.456   27.573   19.550   0.9687   21.677   0.6360 -2.127371 1.158842 
1 1 1  -11   25    6 o   21.479   0.5595  464.306   23.014  461.849   38.510  465.671   28.704   21.419   0.8990   21.540   0.6663 -0.1209030 1.118980 
1 1 1  -11   25    7 f   25.557   0.6089  655.415   28.277  652.850   33.565  661.686   52.481   25.504   0.6580   25.610   1.0246 -0.1058445 1.217713 
1 1 1  -11   25    8 o   26.629   0.6174  718.245   29.671  724.490   35.172  702.832   55.258   26.868   0.6545   26.390   1.0470 0.4783592 1.234724 
1 1 1  -11   25    9 o   18.703   0.5972  365.256   19.580  381.239   23.031  323.594   37.184   19.497   0.5906   17.910   1.0381 1.587841 1.194368 
1 1 1  -11   25   10 o   6.1956   0.8506   49.279   9.0987   61.017   10.774   20.082   16.991   7.7968   0.6909   4.5943   1.5546 3.202421 1.701178 
1 1 1  -11   25   11 o   26.706   0.4669  713.115   24.888  677.805   33.889  754.459   36.671   25.992   0.6519   27.420   0.6687 -1.428030 0.9338771 
1 1 1  -11   25   12 o   3.6600   0.7613   11.275   5.7822   6.8498   6.9261   21.453   10.504   2.7982   0.9902   4.5218   1.1568 -1.723617 1.522696 
1 1 1  -11   25   13 o   26.251   0.4693  695.304   24.504  737.507   33.646  647.641   35.757   27.110   0.6205   25.392   0.7041 1.717953 0.9385225 
1 1 1  -11   25   14 o   15.962   0.4502  255.782   14.302  255.509   19.290  256.116   21.314   15.956   0.6045   15.969   0.6674 -0.1268196E-01 0.9004462 
1 1 1  -11   25   15 o   23.476   0.4617  554.319   21.608  564.775   29.558  542.319   31.667   23.718   0.6231   23.233   0.6815 0.4852295 0.9234092 
1 1 1  -11   25   16 o   6.1697   0.6864   38.037   8.0997   28.459   10.649   51.183   12.476   5.2131   1.0576   7.1262   0.8753 -1.913083 1.372826 
1 1 1  -11   25   17 o   23.750   0.4677  567.841   22.163  588.230   30.648  545.491   32.087   24.202   0.6332   23.297   0.6887 0.9048424 0.9354929 
1 1 1  -11   25   18 o   20.624   0.4653  427.557   19.165  431.744   26.484  422.955   27.768   20.732   0.6387   20.515   0.6768 0.2176857 0.9305804 
1 1 1  -11   25   19 o   20.600   0.4614  426.784   18.988  441.032   26.568  411.909   27.146   20.954   0.6340   20.245   0.6704 0.7089634 0.9227026 
1 1 1  -11   25   20 o   13.508   0.4806  183.226   12.974  173.622   18.059  193.469   18.650   13.142   0.6871   13.874   0.6721 -0.7323666 0.9611719 
1 1 1  -11   25   21 o   12.132   0.4972  147.981   12.052  138.631   16.859  157.751   17.234   11.739   0.7181   12.526   0.6880 -0.7864418 0.9944438 
1 1 1  -11   25   22 o   24.023   0.4849  580.259   23.288  600.476   33.133  560.519   32.739   24.438   0.6779   23.608   0.6934 0.8300533 0.9697128 
1 1 1  -11   25   23 o   8.2710   0.6510   69.070   10.740   70.235   15.835   68.077   14.615   8.3326   0.9502   8.2094   0.8902 0.1232662 1.302011 
1 1 1  -11   25   24 o   2.9083   0.7987  -7.5746   8.3714   16.395   12.784 -25.5695   11.077   4.0849   1.3478   1.7317   0.8574 2.353236 1.597426 
1 1 1  -11   25   25 o   21.549   0.4921  466.336   21.179  500.300   30.773  435.771   29.193   22.294   0.6902   20.804   0.7016 1.489645 0.9841674 
1 1 1  -11   25   26 o   21.351   0.4891  458.176   20.859  488.419   30.286  430.883   28.770   22.021   0.6877   20.681   0.6956 1.339363 0.9781177 
1 1 1  -11   25   27 o   15.664   0.5074  247.730   15.820  243.421   23.422  251.346   21.452   15.532   0.7540   15.796   0.6790 -0.2642269 1.014702 
1 1 1  -11   25   28 o   14.279   0.5312  203.579   15.086  230.847   22.785  182.295   20.131   15.120   0.7535   13.437   0.7491 1.683032 1.062474 
1 1 1  -11   25   29 o   7.0453   1.0661   52.473   13.857   50.580   16.875   56.392   24.280   6.9096   1.2678   7.1810   1.7143 -0.2713919 2.132170 
1 1 1  -11   25   30 o   10.590   0.8843  116.332   18.650  125.674   26.045  106.501   26.718   11.047   1.1788   10.133   1.3184 0.9142084 1.768539 
1 1 1  -11   25   31 o   17.562   0.7613  317.252   26.708  300.616   37.802  333.832   37.739   17.088   1.1061   18.035   1.0463 -0.9465160 1.522544 
1 1 1  -11   25   32 o   10.870   0.7387  121.202   14.398  122.210   27.218  120.810   16.967   10.834   1.2561   10.906   0.7779 -0.7143116E-01 1.477470 
1 1 1  -11   25   33 o   15.381   0.7351  243.098   21.996  248.926   35.621  239.506   27.964   15.475   1.1509   15.287   0.9147 0.1882668 1.470111 
1 1 1  -11   25   34 o   17.188   0.7203  300.024   24.502  342.900   38.180  270.000   31.949   18.197   1.0491   16.179   0.9874 2.017933 1.440678 
1 1 1  -11   25   35 o   5.2749   1.2496   23.684   15.229   50.402   27.409   11.753   18.316   6.5697   1.9471   3.9800   1.5669 2.589776 2.499262 
1 1 1  -11   25   36 o   13.428   0.7054  176.725   17.110  213.497   33.259  163.491   19.952   14.226   1.1689   12.629   0.7899 1.597216 1.410818 
1 1 1  -11   25   37 o   19.067   0.7838  385.533   29.741  426.177   41.990  344.615   42.131   20.138   1.0425   17.996   1.1706 2.142460 1.567525 
1 1 1  -11   25   38 o   5.4166   1.1691   26.844   11.077   51.810   27.222   21.889   12.127   6.4189   1.9491   4.4142   1.2915 2.004656 2.338175 
1 1 1  -11   25   39 o   9.4433   0.7413   92.150   14.001   0.0000   0.0000   92.150   14.001  ?   ?    9.4433   0.7413      ?      ? 
1 1 1  -11   25   40 o   5.9465   1.0964   39.283   12.559   0.0000   0.0000   39.283   12.559  ?   ?    5.9465   1.0964      ?      ? 
1 1 1  -11   25   41 o   8.5680   0.8023   77.156   13.749   0.0000   0.0000   77.156   13.749  ?   ?    8.5680   0.8023      ?      ? 
1 1 1  -11   25   42 o   6.2867   1.0198   43.285   12.822   0.0000   0.0000   43.285   12.822  ?   ?    6.2867   1.0198      ?      ? 
1 1 1  -11   26    1 o   40.583   0.8524  1665.62   69.115  1570.29   97.101  1763.52   98.398   39.396   1.2324   41.771   1.1778 -2.374687 1.704707 
1 1 1  -11   26    2 o   26.818   0.7247  724.182   38.835  680.941   53.978  770.582   55.916   25.987   1.0386   27.650   1.0111 -1.663584 1.449493 
1 1 1  -11   26    3 o   5.0448   0.9506   27.575   10.393   38.098   13.689   13.253   15.970   6.0393   1.1756   4.0502   1.4941 1.989072 1.901141 
1 1 1  -11   26    4 o   19.503   0.6621  381.831   25.777  365.488   35.167  400.803   37.892   19.055   0.9228   19.950   0.9497 -0.8954811 1.324158 
1 1 1  -11   26    5 o   14.209   0.6482  201.818   18.313  191.007   24.371  215.841   27.755   13.778   0.8844   14.640   0.9479 -0.8617449 1.296410 
1 1 1  -11   26    6 o   33.136   0.7513  1106.73   49.673  1091.58   67.757  1124.32   73.035   32.900   1.0297   33.372   1.0943 -0.4716377 1.502582 
1 1 1  -11   26    7 o   13.539   0.6113  188.853   14.754  194.582   17.455  174.516   27.611   13.927   0.6267   13.151   1.0498 0.7760525 1.222602 
1 1 1  -11   26    8 o   17.370   0.5860  305.204   18.078  307.204   21.204  299.879   34.593   17.499   0.6059   17.241   1.0032 0.2581596 1.171998 
1 1 1  -11   26    9 f   19.800   0.5616  388.490   20.023  381.087   23.537  407.874   38.089   19.488   0.6039   20.112   0.9469 -0.6233788 1.123105 
1 1 1  -11   26   10 o   17.366   0.5540  299.531   17.210  294.853   20.161  312.097   33.040   17.142   0.5880   17.590   0.9392 -0.4477787 1.108097 
1 1 1  -11   26   11 o   12.374   0.4623  151.459   11.328  138.128   14.811  170.252   17.585   11.729   0.6314   13.018   0.6754 -1.288937 0.9245493 
1 1 1  -11   26   12 f   8.5116   0.5191   73.689   8.6440   77.421   11.290   68.402   13.437   8.7805   0.6429   8.2428   0.8151 0.5377178 1.038115 
1 1 1  -11   26   13 o   37.764   0.5496  1431.69   41.459  1353.12   57.097  1519.31   60.297   36.670   0.7785   38.858   0.7759 -2.187550 1.099123 
1 1 1  -11   26   14 o   9.3326   0.5034   87.029   9.3488   82.499   12.496   92.788   14.089   9.0600   0.6896   9.6052   0.7334 -0.5452051 1.006717 
1 1 1  -11   26   15 o   30.242   0.5007  919.143   30.250  911.001   41.707  928.179   43.939   30.104   0.6927   30.380   0.7232 -0.2754059 1.001404 
1 1 1  -11   26   16 o   12.884   0.4727  166.471   12.151  162.093   16.531  171.615   17.921   12.702   0.6507   13.066   0.6858 -0.3644276 0.9453765 
1 1 1  -11   26   17 o   23.927   0.4726  574.526   22.595  555.829   31.186  595.184   32.782   23.518   0.6630   24.335   0.6736 -0.8164501 0.9451348 
1 1 1  -11   26   18 o   24.910   0.4815  623.815   23.970  624.006   33.240  623.608   34.598   24.917   0.6670   24.904   0.6946 0.1325798E-01 0.9630224 
1 1 1  -11   26   19 o   14.300   0.4712  206.011   13.443  215.219   18.667  196.091   19.375   14.636   0.6377   13.964   0.6937 0.6715536 0.9423130 
1 1 1  -11   26   20 o   16.014   0.4687  257.860   15.007  263.275   21.170  252.391   21.276   16.184   0.6540   15.844   0.6714 0.3402214 0.9373103 
1 1 1  -11   26   21 o   17.858   0.4681  320.943   16.706  332.046   23.466  309.532   23.790   18.174   0.6456   17.542   0.6781 0.6317387 0.9362746 
1 1 1  -11   26   22 f   17.711   0.4800  315.955   16.934  352.366   24.168  280.839   23.735   18.720   0.6455   16.702   0.7105 2.017326 0.9599791 
1 1 1  -11   26   23 o   12.468   0.5350  156.222   13.318  164.455   19.533  149.070   18.206   12.773   0.7646   12.163   0.7484 0.6100912 1.069936 
1 1 1  -11   26   24 f   4.2041   0.9502   17.791   8.9906   18.507   13.414   17.207   12.115   4.2856   1.3784   4.1225   1.3083 0.1630321 1.900431 
1 1 1  -11   26   25 o   7.3359   0.7291   54.371   10.643   58.064   16.045   51.468   14.223   7.5532   1.0621   7.1185   0.9990 0.4347744 1.458120 
1 1 1  -11   26   26 o   10.774   0.5835  116.533   12.507  125.719   18.893  109.367   16.688   11.146   0.8475   10.402   0.8021 0.7436991 1.166930 
1 1 1  -11   26   27 o   11.466   0.5593  132.875   12.723  133.537   19.262  132.362   16.945   11.483   0.8387   11.449   0.7401 0.3480244E-01 1.118504 
1 1 1  -11   26   28 o   8.1195   0.7564   66.699   11.467   97.443   17.608   44.053   15.112   9.7934   0.8990   6.4457   1.2169 3.347671 1.512895 
1 1 1  -11   26   29 o   15.661   0.6258  245.346   18.080  260.973   33.059  238.678   21.596   15.960   1.0357   15.363   0.7029 0.5972157 1.251678 
1 1 1  -11   26   30 f   9.1030   1.4561   87.247   26.509   0.0000   0.0000   87.247   26.509  ?   ?    9.1030   1.4561      ?      ? 
1 1 1  -11   26   31 o   3.6115   1.5836  -2.5033   21.914   0.0000   0.0000  -2.5033   21.914  ?   ?    3.6115   1.5836      ?      ? 
1 1 1  -11   26   32 o   16.531   1.1102  283.696   36.706  283.696   36.706   0.0000   0.0000   16.531   1.1102  ?   ?       ?      ? 
1 1 1  -11   26   33 o   7.3613   1.1279   67.834   15.325   39.481   28.156   79.769   18.268   5.9473   2.0012   8.7754   1.0409 -2.828030 2.255700 
1 1 1  -11   26   34 o   12.893   0.7796  167.161   19.605  203.848   32.406  145.982   24.621   13.937   1.1626   11.850   1.0389 2.086301 1.559133 
1 1 1  -11   26   35 o   22.150   0.6166  490.216   25.555  551.530   46.029  462.895   30.726   23.014   1.0000   21.287   0.7217 1.726789 1.233253 
1 1 1  -11   26   36 o   14.782   0.6187  201.412   15.278  275.745   34.305  183.020   17.064   16.168   1.0609   13.397   0.6369 2.770977 1.237409 
1 1 1  -11   26   37 o   16.180   0.6520  277.663   17.108  268.279   36.813  280.247   19.320   15.778   1.1666   16.581   0.5826 -0.8025265 1.303964 
1 1 1  -11   26   38 o   8.8887   0.8421   74.074   11.792  107.381   28.804   67.368   12.925   9.7276   1.4805   8.0498   0.8028 1.677770 1.684161 
1 1 1  -11   26   39 o   6.4688   1.0934   40.751   11.157   69.680   27.588   35.095   12.199   7.3439   1.8726   5.5936   1.1293 1.750344 2.186739 
1 1 1  -11   26   40 o   3.8851   1.1186   7.0074   10.534   30.978   26.250   2.4066   11.500   4.9959   1.9000   2.7743   1.1812 2.221578 2.237237 
1 1 1  -11   26   41 o   7.2880   1.0437   55.268   11.984   82.455   28.403   49.380   13.218   7.8401   1.8425   6.7360   0.9811 1.104035 2.087477 
1 1 1  -11   27    1 o   27.701   0.6179  773.271   31.697  773.213   56.763  773.298   38.209   27.660   1.0261   27.742   0.6886 -0.8178711E-01 1.235753 
1 1 1  -11   27    2 o   9.9498   0.6462  102.011   12.188   92.627   20.318  107.286   15.233   9.5700   1.0615   10.330   0.7373 -0.7595625 1.292487 
1 1 1  -11   27    3 o   24.558   0.5942  617.635   27.163  578.729   47.358  636.711   33.160   23.939   0.9891   25.178   0.6585 -1.239214 1.188301 
1 1 1  -11   27    4 o   36.025   0.6761  1326.46   45.490  1262.02   79.130  1358.27   55.595   35.302   1.1208   36.749   0.7564 -1.446949 1.352141 
1 1 1  -11   27    5 o   43.956   0.7567  1979.64   62.321  1880.64  107.670  2029.52   76.424   43.027   1.2512   44.886   0.8513 -1.858978 1.513350 
1 1 1  -11   27    6 o   26.467   0.6349  726.613   30.403  756.938   36.432  657.054   55.177   27.451   0.6636   25.482   1.0827 1.969318 1.269852 
1 1 1  -11   27    7 o   8.2716   0.6760   70.624   10.207   73.091   12.285   65.123   18.342   8.5268   0.7204   8.0165   1.1440 0.5102863 1.351921 
1 1 1  -11   27    8 o   43.955   0.7736  1980.95   62.098  2019.37   74.451  1893.13  112.566   44.778   0.8313   43.133   1.3049 1.645123 1.547196 
1 1 1  -11   27    9 o   11.783   0.5721  135.513   12.111  130.365   14.157  149.568   23.391   11.395   0.6212   12.171   0.9609 -0.7763195 1.144247 
1 1 1  -11   27   10 o   7.2879   0.6453   50.119   8.3789   46.375   9.6760   61.344   16.753   6.7915   0.7124   7.7843   1.0761 -0.9927902 1.290505 
1 1 1  -11   27   11 f   13.727   0.5928  199.179   14.134  209.971   16.598  170.708   26.958   14.465   0.5737   12.990   1.0376 1.474647 1.185699 
1 1 1  -11   27   12 o   4.6052   0.8457   20.286   7.3872   16.702   8.8087   28.783   13.562   3.9945   1.0777   5.2159   1.3036 -1.221404 1.691426 
1 1 1  -11   27   13 o   18.273   0.6045  351.519   19.547  371.052   23.199  303.707   36.295   19.224   0.6034   17.322   1.0476 1.901611 1.208966 
1 1 1  -11   27   14 o   7.1189   0.7541   53.101   9.2299   54.350   10.877   49.890   17.445   7.3498   0.7400   6.8880   1.3143 0.4618011 1.508270 
1 1 1  -11   27   15 o   10.850   0.5864  115.315   11.895  109.673   14.299  127.993   21.435   10.445   0.6845   11.256   0.9522 -0.8108368 1.172729 
1 1 1  -11   27   16 o   11.608   0.6136  136.510   13.092  137.447   15.717  134.385   23.663   11.693   0.6721   11.522   1.0268 0.1708260 1.227211 
1 1 1  -11   27   17 o   22.167   0.4790  494.128   21.183  495.506   28.973  492.545   31.049   22.204   0.6524   22.129   0.7015 0.7505608E-01 0.9580282 
1 1 1  -11   27   18 o   13.950   0.4931  195.142   13.719  187.777   18.592  203.944   20.325   13.664   0.6803   14.236   0.7138 -0.5720205 0.9861079 
1 1 1  -11   27   19 o   11.613   0.5265  134.985   12.189  123.003   16.512  149.331   18.069   11.050   0.7471   12.176   0.7420 -1.125978 1.052953 
1 1 1  -11   27   20 o   21.456   0.4763  463.286   20.431  469.769   28.638  456.566   29.155   21.611   0.6626   21.301   0.6844 0.3099957 0.9525445 
1 1 1  -11   27   21 o   8.6812   0.5649   76.077   9.7947   74.970   14.161   77.093   13.562   8.6184   0.8215   8.7440   0.7755 -0.1255417 1.129759 
1 1 1  -11   27   22 o   23.229   0.4801  543.333   22.302  545.750   31.462  540.892   31.617   23.281   0.6757   23.176   0.6821 0.1053581 0.9601281 
1 1 1  -11   27   23 o   20.094   0.4858  406.650   19.520  411.322   27.982  402.221   27.243   20.205   0.6925   19.983   0.6817 0.2224731 0.9716783 
1 1 1  -11   27   24 o   19.624   0.4953  388.365   19.407  385.750   28.244  390.703   26.712   19.557   0.7221   19.692   0.6783 -0.1350498 0.9906898 
1 1 1  -11   27   25 o   5.7409   0.8829   34.265   9.8737   45.964   15.002   25.324   13.115   6.6065   1.1786   4.8753   1.3149 1.731245 1.765779 
1 1 1  -11   27   26 o   3.4844   0.9335   7.8134   9.0818   15.128   13.958   2.4440   11.959   4.0180   1.4071   2.9507   1.2271 1.067272 1.867039 
1 1 1  -11   27   27 o   17.094   0.6261  293.835   19.572  305.698   36.150  288.916   23.279   17.278   1.0461   16.910   0.6883 0.3682346 1.252248 
1 1 1  -11   27   28 o   16.650   0.6155  264.229   18.983  331.099   35.578  237.617   22.445   17.985   0.9891   15.316   0.7327 2.669014 1.230947 
1 1 1  -11   27   29 o   18.155   0.6913  333.696   25.103   0.0000   0.0000  333.696   25.103  ?   ?    18.155   0.6913      ?      ? 
1 1 1  -11   27   30 o   11.625   0.7607  137.426   17.686   0.0000   0.0000  137.426   17.686  ?   ?    11.625   0.7607      ?      ? 
1 1 1  -11   27   31 o   6.3586   1.8151   46.051   24.223   0.0000   0.0000   46.051   24.223  ?   ?    6.3586   1.8151      ?      ? 
1 1 1  -11   27   32 o   10.887   1.4530  127.115   31.637  127.115   31.637   0.0000   0.0000   10.887   1.4530  ?   ?       ?      ? 
1 1 1  -11   27   33 o   7.5176   1.8566   66.102   27.750   66.102   27.750   0.0000   0.0000   7.5176   1.8566  ?   ?       ?      ? 
1 1 1  -11   27   34 o   16.507   0.7147  277.826   23.242  323.574   36.981  247.959   29.881   17.575   1.0521   15.439   0.9677 2.135924 1.429468 
1 1 1  -11   27   35 o   11.475   0.7922  139.993   15.916  140.562   30.991  139.790   18.550   11.318   1.3691   11.633   0.7973 -0.3150063 1.584355 
1 1 1  -11   27   36 o   8.8603   0.9505   87.369   12.122   87.166   28.918   87.413   13.352   8.5096   1.7573   9.2109   0.7248 -0.7013292 1.900925 
1 1 1  -11   27   37 o   11.782   0.6873  127.483   13.348  185.065   30.798  114.166   14.811   13.043   1.1807   10.522   0.7038 2.521115 1.374519 
1 1 1  -11   27   38 o   3.2124   0.9930   4.2115   9.3060  -4.1202   25.237   5.5227   10.012   3.5670   1.6211   2.8578   1.1474 0.7092066 1.986073 
1 1 1  -11   27   39 o   5.0855   1.0954   31.179   10.390   29.101   26.314   31.562   11.309   4.8885   1.8913   5.2825   1.1059 -0.3939972 2.190887 
1 1 1  -11   27   40 o   13.825   0.6747  195.254   15.267  229.141   33.867  186.611   17.103   14.239   1.1892   13.412   0.6376 0.8270321 1.349374 
1 1 1  -11   28    1 o   26.511   0.6288  726.277   30.404  665.326   54.623  753.636   36.597   25.636   1.0654   27.386   0.6682 -1.749807 1.257543 
1 1 1  -11   28    2 o   18.904   0.5716  359.400   20.095  361.211   35.755  358.564   24.296   18.914   0.9452   18.893   0.6430 0.2055550E-01 1.143155 
1 1 1  -11   28    3 o   30.571   0.6366  953.464   36.219  913.078   63.548  972.895   44.079   30.035   1.0579   31.106   0.7085 -1.071535 1.273242 
1 1 1  -11   28    4 o   36.796   0.6856  1382.44   47.121  1326.00   82.120  1410.15   57.536   36.161   1.1355   37.432   0.7685 -1.270611 1.371121 
1 1 1  -11   28    5 o   14.215   0.6686  204.843   18.810  210.188   25.067  197.955   28.458   14.439   0.8681   13.991   1.0170 0.4477596 1.337104 
1 1 1  -11   28    6 o   10.546   0.5979  103.271   11.768   89.496   13.949  137.277   21.917   9.4320   0.7395   11.660   0.9398 -2.228228 1.195854 
1 1 1  -11   28    7 o   26.623   0.6026  710.328   29.399  704.185   35.071  724.848   53.916   26.473   0.6624   26.774   1.0069 -0.3014278 1.205231 
1 1 1  -11   28    8 o   25.579   0.6247  683.456   28.514  715.451   33.921  606.412   52.638   26.688   0.6355   24.469   1.0756 2.218958 1.249310 
1 1 1  -11   28    9 f   20.483   0.6030  440.822   21.889  464.341   25.984  383.338   40.623   21.505   0.6041   19.461   1.0437 2.043530 1.205933 
1 1 1  -11   28   10 o   17.185   0.4421  295.654   15.129  286.735   20.341  306.698   22.635   16.899   0.6018   17.472   0.6478 -0.5727425 0.8842017 
1 1 1  -11   28   11 o   13.401   0.4480  179.984   11.923  176.923   15.885  183.934   18.044   13.274   0.5983   13.528   0.6669 -0.2538166 0.8959894 
1 1 1  -11   28   12 f   9.9939   0.7362  101.353   14.635   98.735   21.701  103.537   19.821   9.8682   1.0995   10.120   0.9793 -0.2514734 1.472436 
1 1 1  -11   28   13 o   15.842   0.6650  253.722   21.053  261.727   29.570  245.492   29.982   16.099   0.9184   15.585   0.9619 0.5146589 1.329917 
1 1 1  -11   28   14 o   19.709   0.6861  397.421   26.706  451.879   36.928  337.708   38.669   21.162   0.8725   18.256   1.0591 2.906328 1.372195 
1 1 1  -11   28   15 o   15.744   0.6848  251.993   21.448  273.698   29.814  228.711   30.878   16.461   0.9056   15.026   1.0275 1.435040 1.369606 
1 1 1  -11   28   16 o   11.199   0.6354  129.087   13.099  133.042   15.845  120.549   23.279   11.499   0.6890   10.899   1.0679 0.5998278 1.270888 
1 1 1  -11   28   17 o   10.645   0.6520  119.988   12.634  129.229   15.372  100.755   22.177   11.333   0.6782   9.9561   1.1137 1.377281 1.303967 
1 1 1  -11   28   18 o   9.3544   0.6931   90.766   12.033   94.773   14.713   82.672   20.912   9.6976   0.7586   9.0111   1.1603 0.6865683 1.386289 
1 1 1  -11   28   19 o   3.7738   0.8747   10.027   8.0986   1.4860   10.159   24.916   13.413   2.6938   1.1266   4.8537   1.3384 -2.159914 1.749441 
1 1 1  -11   28   20 f   3.5573   0.9387   10.106   9.0107   13.146   11.435   5.1261   14.635   3.7253   1.2752   3.3894   1.3779 0.3359263 1.877450 
1 1 1  -11   28   21 o   4.2212   0.9655   18.121   9.3587   21.176   11.941   13.258   15.068   4.4850   1.2724   3.9573   1.4526 0.5276995 1.931034 
1 1 1  -11   28   22 o   12.389   0.5331  154.607   13.181  150.118   17.975  159.829   19.386   12.197   0.7368   12.580   0.7705 -0.3830891 1.066114 
1 1 1  -11   28   23 o   8.3399   0.8899   76.775   13.063   61.342   22.602   84.516   16.007   7.5484   1.5490   9.1314   0.8765 -1.583024 1.779817 
1 1 1  -11   28   24 o   16.784   0.6353  283.304   20.177  294.465   34.974  277.737   24.702   16.990   1.0292   16.578   0.7450 0.4117928 1.270574 
1 1 1  -11   28   25 o   4.0562   1.0590   14.746   11.201  -5.2083   24.318   20.120   12.619   3.7325   1.6512   4.3800   1.3264 -0.6474192 2.117962 
1 1 1  -11   28   26 o   21.867   0.6081  465.587   25.244  553.247   44.639  424.370   30.609   23.269   0.9592   20.465   0.7478 2.803698 1.216288 
1 1 1  -11   28   27 o   9.0498   0.8583   74.821   13.401  106.419   28.881   66.151   15.129   10.056   1.4360   8.0435   0.9404 2.012476 1.716558 
1 1 1  -11   28   28 o   14.656   0.7071  217.769   20.728   0.0000   0.0000  217.769   20.728  ?   ?    14.656   0.7071      ?      ? 
1 1 1  -11   28   29 o   17.879   0.6882  324.353   24.609   0.0000   0.0000  324.353   24.609  ?   ?    17.879   0.6882      ?      ? 
1 1 1  -11   28   30 o   2.8688   1.1201   5.5693   9.2954   0.0000   0.0000   5.5693   9.2954  ?   ?    2.8688   1.1201      ?      ? 
1 1 1  -11   28   31 o   11.720   0.8545  140.369   19.677  183.233   30.669  110.380   25.653   13.219   1.1600   10.220   1.2550 2.999496 1.708995 
1 1 1  -11   28   32 o   5.5386   1.2490   33.456   14.848   39.530   26.215   30.587   18.017   5.8573   1.9299   5.2200   1.5858 0.6373000 2.497899 
1 1 1  -11   28   33 o   19.154   0.7442  384.278   28.393  434.642   41.286  339.083   39.110   20.375   1.0132   17.933   1.0905 2.442251 1.488486 
1 1 1  -11   28   34 o   10.988   0.7804  124.732   14.764  137.211   30.152  120.796   16.932   11.166   1.3502   10.809   0.7832 0.3566055 1.560882 
1 1 1  -11   28   35 o   14.309   0.6689  200.092   17.476  255.089   33.651  179.782   20.450   15.441   1.0897   13.177   0.7760 2.264207 1.337712 
1 1 1  -11   28   36 o   6.1373   1.1623   37.394   13.044   68.846   26.931   27.753   14.910   7.4010   1.8297   4.8737   1.4338 2.527345 2.324615 
1 1 1  -11   28   37 o   6.5099   1.0502   58.021   10.935   36.000   27.264   62.242   11.937   5.3026   1.9528   7.7172   0.7734 -2.414559 2.100351 
1 1 1  -11   28   38 o   3.6897   1.0121   13.834   9.9695  -7.1229   26.054   17.429   10.791   3.4753   1.6044   3.9041   1.2343 -0.4287615 2.024230 
1 1 1  -11   29    1 o   11.967   0.6164  146.635   13.614  138.665   24.170  150.339   16.476   11.705   1.0325   12.230   0.6736 -0.5250340 1.232795 
1 1 1  -11   29    2 f   27.414   0.6038  755.169   30.739  764.860   54.949  750.755   37.085   27.500   0.9991   27.328   0.6785 0.1717033 1.207695 
1 1 1  -11   29    3 o   21.108   0.5829  458.117   22.847  423.788   39.875  474.896   27.877   20.476   0.9737   21.741   0.6411 -1.265612 1.165838 
1 1 1  -11   29    4 o   22.481   0.5609  505.564   23.853  519.666   41.291  498.500   29.222   22.689   0.9099   22.272   0.6560 0.4165974 1.121754 
1 1 1  -11   29    5 o   18.957   0.5773  366.400   20.216  373.619   24.446  350.779   35.959   19.285   0.6338   18.630   0.9651 0.6550884 1.154605 
1 1 1  -11   29    6 o   17.461   0.5708  310.463   18.396  315.965   22.218  298.469   32.804   17.735   0.6264   17.186   0.9544 0.5491066 1.141554 
1 1 1  -11   29    7 o   9.0787   0.6538   88.175   10.630   95.796   12.832   71.506   18.977   9.7632   0.6572   8.3942   1.1304 1.368979 1.307511 
1 1 1  -11   29    8 o   19.610   0.6074  407.576   21.197  435.277   25.336  342.959   38.695   20.818   0.6085   18.401   1.0514 2.417465 1.214829 
1 1 1  -11   29    9 o   13.967   0.4629  194.041   12.837  164.689   17.282  230.170   19.174   12.799   0.6752   15.136   0.6334 -2.336833 0.9257534 
1 1 1  -11   29   10 o   28.224   0.5983  791.152   32.173  843.539   55.334  764.398   39.544   28.885   0.9578   27.563   0.7173 1.322359 1.196676 
1 1 1  -11   29   11 o   15.940   0.6600  256.863   21.035  254.835   30.081  258.804   29.425   15.876   0.9474   16.004   0.9193 -0.1282463 1.320086 
1 1 1  -11   29   12 o   7.6668   1.0312   61.245   15.294   37.766   20.667   89.673   22.741   5.9522   1.6688   9.3814   1.2120 -3.429186 2.062446 
1 1 1  -11   29   13 o   13.490   0.7385  186.104   19.747  201.165   26.962  168.677   29.002   14.099   0.9562   12.880   1.1258 1.218117 1.477090 
1 1 1  -11   29   14 o   9.7039   0.6875   90.425   12.727  111.864   22.386   80.187   15.470   10.498   1.0663   8.9102   0.8681 1.587409 1.374955 
1 1 1  -11   29   15 o   9.9526   0.6943   97.732   13.150  108.789   22.866   92.269   16.073   10.345   1.1052   9.5601   0.8406 0.7850122 1.388545 
1 1 1  -11   29   16 o   14.960   0.5926  219.348   17.147  252.016   28.868  201.538   21.315   15.781   0.9146   14.139   0.7538 1.641918 1.185195 
1 1 1  -11   29   17 o   18.781   0.5853  354.436   21.210  363.839   35.134  349.045   26.604   18.951   0.9270   18.611   0.7148 0.3406200 1.170526 
1 1 1  -11   29   18 o   11.545   0.6832  138.552   14.865  124.619   24.979  146.192   18.496   11.053   1.1299   12.036   0.7684 -0.9820404 1.366455 
1 1 1  -11   29   19 o   17.021   0.6846  295.030   23.208  323.680   32.681  265.882   32.964   17.871   0.9144   16.171   1.0192 1.700033 1.369249 
1 1 1  -11   29   20 o   5.8032   1.0522   38.119   12.351   25.610   20.561   45.180   15.448   5.0671   1.7101   6.5393   1.2262 -1.472225 2.104317 
1 1 1  -11   29   21 o   30.642   0.7392  960.567   45.131  1008.93   62.280  907.088   65.491   31.488   0.9889   29.796   1.0990 1.691902 1.478443 
1 1 1  -11   29   22 o   6.8350   0.9958   47.154   13.345   69.008   21.062   32.496   17.249   8.1776   1.2878   5.4924   1.5192 2.685192 1.991554 
1 1 1  -11   29   23 o   12.756   0.6981  164.657   17.726  182.778   26.671  150.321   23.723   13.376   0.9969   12.136   0.9774 1.240709 1.396142 
1 1 1  -11   29   24 o   5.0070   1.1098   26.399   11.832   25.097   21.330   26.977   14.220   5.0122   1.7403   5.0018   1.3776 0.1038170E-01 2.219614 
1 1 1  -11   29   25 o   23.152   0.7090  548.768   32.573  644.711   47.249  461.871   44.967   25.112   0.9408   21.192   1.0609 3.919975 1.417968 
1 1 1  -11   29   26 o   8.5959   0.9643   73.114   15.670  101.057   26.932   58.813   19.267   9.8049   1.3734   7.3869   1.3541 2.417972 1.928643 
1 1 1  -11   29   27 o   9.8347   0.7844   96.474   12.926  107.678   27.663   93.345   14.621   10.092   1.3705   9.5770   0.7633 0.5154686 1.568727 
1 1 1  -11   29   28 o   11.568   0.7002  135.946   16.201   0.0000   0.0000  135.946   16.201  ?   ?    11.568   0.7002      ?      ? 
1 1 1  -11   29   29 o   14.189   0.6735  204.518   19.112   0.0000   0.0000  204.518   19.112  ?   ?    14.189   0.6735      ?      ? 
1 1 1  -11   29   30 o   6.7615   0.8259   46.912   11.169   0.0000   0.0000   46.912   11.169  ?   ?    6.7615   0.8259      ?      ? 
1 1 1  -11   29   31 o   10.678   0.7475  100.937   13.721  159.444   30.191   85.707   15.404   12.236   1.2337   9.1201   0.8445 3.115869 1.495049 
1 1 1  -11   29   32 o   6.8287   1.1900   53.595   15.594   60.620   26.420   49.839   19.318   7.0702   1.8478   6.5872   1.5000 0.4829226 2.379977 
1 1 1  -11   29   33 f   7.3175   1.1589   59.587   16.263   84.846   26.921   45.073   20.407   8.4869   1.6454   6.1480   1.6323 2.338923 2.317701 
1 1 1  -11   29   34 o   8.4001   0.9358   69.249   14.334  107.510   27.328   54.727   16.836   9.8053   1.3936   6.9949   1.2493 2.810401 1.871552 
1 1 1  -11   29   35 o   8.7614   0.9603   80.146   13.762  101.799   29.653   74.202   15.536   9.1562   1.6813   8.3667   0.9285 0.7894716 1.920594 
1 1 1  -11   29   36 o   6.4535   1.1182   52.638   12.597   45.623   28.318   54.369   14.065   5.7972   2.0057   7.1098   0.9891 -1.312593 2.236301 
1 1 1  -11   29   37 o   9.8962   0.8551  104.905   15.287  124.733   29.361   97.531   17.906   10.282   1.4279   9.5108   0.9413 0.7706671 1.710236 
1 1 1  -11   30    1 o   9.5299   0.6428   92.041   11.708   92.715   14.588   90.821   19.626   9.5939   0.7603   9.4660   1.0367 0.1279078 1.285567 
1 1 1  -11   30    2 o   9.1134   0.6837   88.991   11.313   97.801   13.838   71.241   19.642   9.8589   0.7018   8.3680   1.1736 1.490849 1.367448 
1 1 1  -11   30    3 o   10.611   0.6046  109.605   12.148  101.871   14.730  126.055   21.481   10.059   0.7322   11.162   0.9622 -1.103143 1.209120 
1 1 1  -11   30    4 o   2.8739   1.0603   6.6273   8.0440   6.6273   8.0440   0.0000   0.0000   2.8739   1.0603  ?   ?       ?      ? 
1 1 1  -11   30    5 o   23.930   0.5860  603.734   23.533  627.941   27.092  529.343   47.493   25.012   0.5416   22.849   1.0393 2.162441 1.171924 
1 1 1  -11   30    6 o   6.6853   0.7977   56.911   8.2719   66.908   9.6239   28.641   16.184   8.1613   0.5896   5.2093   1.4825 2.952026 1.595425 
1 1 1  -11   30    7 o   25.251   0.5964  676.737   24.874  705.492   28.475  584.128   51.101   26.511   0.5370   23.991   1.0650 2.520317 1.192755 
1 1 1  -11   30    8 o   15.689   0.6015  265.605   16.830  292.218   20.356  208.107   29.920   17.054   0.5968   14.323   1.0445 2.731400 1.202963 
1 1 1  -11   30    9 o   37.672   0.7847  1441.26   59.103  1489.67   84.981  1395.90   82.254   38.285   1.1099   37.060   1.1097 1.224545 1.569494 
1 1 1  -11   30   10 o   25.843   0.6745  675.805   34.856  690.136   49.738  661.974   48.861   26.113   0.9524   25.573   0.9553 0.5392761 1.348940 
1 1 1  -11   30   11 o   9.8909   0.8419  102.079   16.242  117.430   21.915   83.372   24.193   10.761   1.0183   9.0210   1.3409 1.739771 1.683762 
1 1 1  -11   30   12 o   15.023   0.6959  227.757   20.862  211.250   28.420  247.045   30.721   14.436   0.9844   15.611   0.9840 -1.175284 1.391820 
1 1 1  -11   30   13 o   11.669   0.7802  137.428   18.121  126.316   24.236  151.514   27.288   11.141   1.0877   12.196   1.1187 -1.054604 1.560311 
1 1 1  -11   30   14 o   33.735   0.7488  1156.75   50.495  1111.58   70.289  1204.92   72.587   33.053   1.0633   34.418   1.0545 -1.364582 1.497502 
1 1 1  -11   30   15 o   36.745   0.7808  1374.52   57.242  1246.94   79.580  1511.29   82.398   34.958   1.1382   38.531   1.0692 -3.572662 1.561669 
1 1 1  -11   30   16 o   4.1999   1.1292   11.407   14.285   23.633   18.159  -8.4431   23.138   4.8529   1.6066   3.5468   1.5872 1.306053 2.258391 
1 1 1  -11   30   17 o   5.5678   1.2712   29.014   15.665   20.878   19.296   44.743   26.829   4.7028   1.6540   6.4328   1.9309 -1.729966 2.542454 
1 1 1  -11   30   18 o   20.540   0.5961  422.199   23.952  450.775   38.601  404.308   30.544   21.076   0.9158   20.004   0.7634 1.071104 1.192251 
1 1 1  -11   30   19 o   37.178   0.7360  1405.09   54.625  1325.10   74.590  1497.62   80.220   36.045   1.0347   38.311   1.0470 -2.265690 1.471975 
1 1 1  -11   30   20 o   4.8033   1.0043   25.656   10.521   13.954   18.717   31.061   12.720   4.2135   1.6039   5.3931   1.2092 -1.179567 2.008651 
1 1 1  -11   30   21 o   13.395   0.5879  174.096   13.818  199.447   27.909  165.864   15.903   13.967   0.9991   12.824   0.6201 1.143469 1.175866 
1 1 1  -11   30   22 o   9.1956   0.7036   78.516   11.201  103.392   23.725   71.380   12.707   10.000   1.1862   8.3910   0.7572 1.609243 1.407258 
1 1 1  -11   30   23 o   17.772   0.5584  316.823   17.645  329.763   34.142  312.108   20.611   17.954   0.9508   17.590   0.5859 0.3641224 1.116810 
1 1 1  -11   30   24 o   4.8820   1.0023   24.738   8.6287   24.414   21.122   24.803   9.4536   4.9356   1.7308   4.8284   1.0114 0.1072483 2.004629 
1 1 1  -11   30   25 o   6.9261   0.8799   39.411   9.5766   73.746   23.644   32.673   10.474   8.2094   1.4951   5.6428   0.9281 2.566561 1.759758 
1 1 1  -11   30   26 o   7.8827   0.8558   55.607   11.387   84.358   25.615   48.527   12.712   8.8931   1.4402   6.8723   0.9248 2.020768 1.711558 
1 1 1  -11   30   27 o   6.3531   0.9137   41.518   11.610   0.0000   0.0000   41.518   11.610  ?   ?    6.3531   0.9137      ?      ? 
1 1 1  -11   30   28 o   9.2151   0.7568   86.735   13.948   0.0000   0.0000   86.735   13.948  ?   ?    9.2151   0.7568      ?      ? 
1 1 1  -11   30   29 o   6.7403   0.8976   46.943   12.101   0.0000   0.0000   46.943   12.101  ?   ?    6.7403   0.8976      ?      ? 
1 1 1  -11   30   30 o   8.7513   0.8138   69.892   12.046  104.965   26.935   61.123   13.468   9.8216   1.3712   7.6810   0.8767 2.140631 1.627548 
1 1 1  -11   30   31 o   16.314   0.6171  259.588   18.463  323.585   35.162  235.228   21.694   17.506   1.0043   15.123   0.7172 2.382616 1.234131 
1 1 1  -11   30   32 o   7.0759   1.0406   62.105   11.518   48.637   26.231   65.322   12.819   6.2203   1.9180   7.9316   0.8081 -1.711363 2.081254 
1 1 1  -11   30   33 o   3.2442   1.0244  -0.8692   12.547  -6.5649   23.825   1.3166   14.759   3.4420   1.5684   3.0464   1.3181 0.3956401 2.048735 
1 1 1  -11   30   34 o   6.5603   1.1739   55.889   15.312   44.296   26.170   61.924   18.881   5.7960   1.9292   7.3245   1.3382 -1.528550 2.347896 
1 1 1  -11   30   35 o   4.0648   1.1594   9.9195   14.007   31.593   24.998   0.0008   16.911   5.0145   1.8654   3.1152   1.3775 1.899299 2.318889 
1 1 1  -11   30   36 o   3.9244   1.1286   8.2991   12.570   31.937   24.923   0.2348   14.557   4.9421   1.8578   2.9066   1.2821 2.035525 2.257266 
1 1 1  -11   31    1 o   17.430   0.5579  307.060   18.784  308.924   23.725  303.928   30.752   17.520   0.6771   17.339   0.8868 0.1816063 1.115728 
1 1 1  -11   31    2 o   29.829   0.6036  895.983   34.790  887.891   43.782  909.845   57.303   29.685   0.7374   29.974   0.9559 -0.2882214 1.207287 
1 1 1  -11   31    3 o   8.9676   0.6492   75.403   10.897   65.746   12.961   98.695   20.129   8.0721   0.8028   9.8630   1.0204 -1.790907 1.298365 
1 1 1  -11   31    4 o   12.021   0.6489  145.359   15.601  145.359   15.601   0.0000   0.0000   12.021   0.6489  ?   ?       ?      ? 
1 1 1  -11   31    5 o   8.9884   0.5787   81.178   10.404   81.178   10.404   0.0000   0.0000   8.9884   0.5787  ?   ?       ?      ? 
1 1 1  -11   31    6 o   24.261   0.5389  591.087   26.150  591.087   26.150   0.0000   0.0000   24.261   0.5389  ?   ?       ?      ? 
1 1 1  -11   31    7 o   8.7700   0.6753   77.436   11.844   77.436   11.844   0.0000   0.0000   8.7700   0.6753  ?   ?       ?      ? 
1 1 1  -11   31    8 o   18.877   0.6773  356.157   25.386  417.604   38.550  309.108   33.732   20.297   0.9497   17.458   0.9661 2.838663 1.354696 
1 1 1  -11   31    9 o   9.1113   0.8809   82.877   15.800   97.325   25.218   73.541   20.271   9.7400   1.2945   8.4825   1.1949 1.257517 1.761703 
1 1 1  -11   31   10 o   16.558   0.6811  275.970   22.446  316.944   33.291  241.818   30.393   17.681   0.9414   15.434   0.9846 2.246891 1.362264 
1 1 1  -11   31   11 o   5.6539   1.1615   34.384   14.249   42.406   19.215   24.582   21.239   6.2747   1.5421   5.0330   1.7372 1.241697 2.322976 
1 1 1  -11   31   12 o   6.7749   1.1287   48.736   15.137   37.473   20.370   62.624   22.620   5.9040   1.6573   7.6458   1.5326 -1.741751 2.257338 
1 1 1  -11   31   13 o   21.783   0.6815  481.379   29.670  470.175   41.029  493.660   42.956   21.521   0.9532   22.045   0.9743 -0.5235672 1.363045 
1 1 1  -11   31   14 o   3.8294   1.1184   4.4571   13.679   0.2633   17.539   10.969   21.855   3.3923   1.4519   4.2664   1.7014 -0.8741329 2.236707 
1 1 1  -11   31   15 o   25.581   0.6953  663.549   35.507  613.808   48.747  719.770   51.825   24.559   0.9924   26.603   0.9740 -2.043953 1.390581 
1 1 1  -11   31   16 o   7.7702   1.1354   66.900   16.652   73.349   20.883   55.635   27.597   8.4444   1.2365   7.0961   1.9047 1.348272 2.270815 
1 1 1  -11   31   17 o   11.400   0.9042  129.045   19.807  116.756   24.358  153.030   34.030   10.667   1.1417   12.134   1.4023 -1.466775 1.808317 
1 1 1  -11   31   18 o   17.950   0.7483  325.767   26.356  308.606   33.764  352.529   42.165   17.388   0.9709   18.513   1.1388 -1.125622 1.496502 
1 1 1  -11   31   19 o   9.1422   1.1523   91.256   18.827   93.100   22.666   87.152   33.809   9.4906   1.1941   8.7938   1.9711 0.6968241 2.304597 
1 1 1  -11   31   20 o   16.524   0.7694  271.669   24.928  235.245   31.666  331.024   40.423   15.134   1.0462   17.913   1.1283 -2.779778 1.538711 
1 1 1  -11   31   21 o   19.753   0.5464  378.164   19.797  442.085   37.328  353.147   23.352   20.809   0.8969   18.698   0.6245 2.111519 1.092899 
1 1 1  -11   31   22 o   11.118   0.5944  106.077   11.826  176.145   24.380   84.519   13.523   13.113   0.9296   9.1232   0.7411 3.990297 1.188858 
1 1 1  -11   31   23 o   9.9437   0.6605   90.247   11.386  125.479   24.289   80.324   12.890   10.997   1.1044   8.8906   0.7249 2.106193 1.321065 
1 1 1  -11   31   24 o   4.6032   1.0154   16.282   8.3736   36.813   20.500   12.170   9.1738   5.7343   1.6796   3.4721   1.1416 2.262241 2.030848 
1 1 1  -11   31   25 o   6.1887   0.9127   35.075   9.0612   53.138   21.314   31.090   10.011   6.8793   1.5821   5.4980   0.9104 1.381342 1.825351 
1 1 1  -11   31   26 o   13.222   0.6169  156.484   13.857  227.048   30.700  138.429   15.529   14.774   1.0390   11.670   0.6653 3.104460 1.233749 
1 1 1  -11   31   27 o   12.798   0.6202  166.355   15.874   0.0000   0.0000  166.355   15.874  ?   ?    12.798   0.6202      ?      ? 
1 1 1  -11   31   28 o   4.5424   1.1136   22.609   10.038   0.0000   0.0000   22.609   10.038  ?   ?    4.5424   1.1136      ?      ? 
1 1 1  -11   31   29 o   4.0997   1.1411   18.555   9.7003   0.0000   0.0000   18.555   9.7003  ?   ?    4.0997   1.1411      ?      ? 
1 1 1  -11   31   30 o   7.0880   0.9714   49.033   11.304   71.988   25.246   43.277   12.642   7.7750   1.6731   6.4009   0.9875 1.374141 1.942778 
1 1 1  -11   31   31 o   3.7889   1.0552   12.096   9.7310   10.527   23.712   12.413   10.671   4.0826   1.7150   3.4953   1.2299 0.5872037 2.110476 
1 1 1  -11   31   32 o   10.970   0.7612  120.980   14.361  149.320   30.113  112.637   16.339   11.550   1.3035   10.390   0.7863 1.160374 1.522317 
1 1 1  -11   31   33 o   6.4899   1.0012   34.080   10.539   87.069   25.660   23.327   11.559   8.4898   1.5690   4.4901   1.2442 3.999785 2.002445 
1 1 1  -11   31   34 o   3.4547   1.0619   5.2366   12.726   2.8230   23.916   6.1898   15.030   3.6529   1.6256   3.2566   1.3666 0.3963611 2.123732 
1 1 1  -11   32    1 o   19.386   0.5555  377.571   20.866  371.715   26.332  387.453   34.206   19.207   0.6855   19.564   0.8742 -0.3564606 1.110904 
1 1 1  -11   32    2 o   6.6658   0.8754   52.418   9.7528   59.162   11.442   34.501   18.651   7.6574   0.7471   5.6742   1.5833 1.983178 1.750749 
1 1 1  -11   32    3 o   18.151   0.6474  331.669   23.501  331.669   23.501   0.0000   0.0000   18.151   0.6474  ?   ?       ?      ? 
1 1 1  -11   32    4 o   9.2261   0.5820   85.589   10.740   85.589   10.740   0.0000   0.0000   9.2261   0.5820  ?   ?       ?      ? 
1 1 1  -11   32    5 o   16.023   0.5119  257.829   16.403  257.829   16.403   0.0000   0.0000   16.023   0.5119  ?   ?       ?      ? 
1 1 1  -11   32    6 o   4.6263   0.9094   22.425   8.1143   22.425   8.1143   0.0000   0.0000   4.6263   0.9094  ?   ?       ?      ? 
1 1 1  -11   32    7 o   27.448   1.0003  766.040   54.913  766.040   54.913   0.0000   0.0000   27.448   1.0003  ?   ?       ?      ? 
1 1 1  -11   32    8 o   18.736   0.6778  357.619   25.262  344.804   37.309  368.469   34.329   18.408   1.0134   19.064   0.9004 -0.6558628 1.355568 
1 1 1  -11   32    9 o   11.207   0.8092  127.425   17.819  133.981   28.233  123.086   22.971   11.424   1.2357   10.990   1.0451 0.4337225 1.618371 
1 1 1  -11   32   10 o   21.254   0.6969  460.167   29.583  440.095   42.264  479.447   41.423   20.788   1.0165   21.721   0.9535 -0.9331093 1.393754 
1 1 1  -11   32   11 o   17.999   0.6881  328.726   24.739  308.579   34.054  351.241   35.999   17.415   0.9777   18.583   0.9686 -1.167839 1.376272 
1 1 1  -11   32   12 o   8.0534   1.0363   69.538   16.018   74.813   21.215   62.543   24.430   8.5258   1.2442   7.5809   1.6575 0.9448590 2.072510 
1 1 1  -11   32   13 o   12.113   0.7914  148.814   18.930  118.817   25.517  185.529   28.230   10.751   1.1867   13.475   1.0475 -2.723851 1.582861 
1 1 1  -11   32   14 o   6.7597   1.1441   48.709   15.115   41.493   19.619   59.248   23.710   6.1643   1.5831   7.3550   1.6522 -1.190703 2.288211 
1 1 1  -11   32   15 o   8.3561   1.1094   79.078   16.892   87.889   20.928   62.605   28.614   9.2414   1.1323   7.4709   1.9082 1.770471 2.218886 
1 1 1  -11   32   16 o   11.701   0.8981  143.481   19.899  146.551   24.674  137.770   33.654   11.955   1.0320   11.446   1.4701 0.5086088 1.796123 
1 1 1  -11   32   17 o   31.082   0.7493  988.116   46.463  911.841   63.226  1077.66   68.507   29.783   1.0615   32.381   1.0578 -2.597994 1.498575 
1 1 1  -11   32   18 o   18.716   0.7323  355.943   27.041  336.533   35.077  384.371   42.452   18.127   0.9676   19.306   1.0994 -1.179247 1.464560 
1 1 1  -11   32   19 o   19.611   0.7305  386.544   28.284  338.107   36.615  458.212   44.538   18.136   1.0095   21.086   1.0561 -2.949762 1.460972 
1 1 1  -11   32   20 o   5.0734   1.3328   21.077   16.449   15.525   19.268   35.999   31.587   4.2869   1.6284   5.8598   2.1103 -1.572847 2.665516 
1 1 1  -11   32   21 o   20.670   0.7118  439.520   29.274  427.434   39.226  454.711   43.979   20.378   0.9625   20.962   1.0490 -0.5841007 1.423656 
1 1 1  -11   32   22 o   8.7891   1.0118   81.103   17.526   74.889   22.615   90.446   27.731   8.4069   1.3450   9.1712   1.5118 -0.7642946 2.023555 
1 1 1  -11   32   23 o   2.8422   0.8872  -2.8750   6.5128   8.6763   18.801  -4.4502   6.9427   3.8437   1.5621   1.8406   0.8418 2.003140 1.774442 
1 1 1  -11   32   24 o   9.3082   0.6611   76.155   10.644  118.496   23.163   64.822   11.984   10.650   1.0875   7.9664   0.7521 2.683610 1.322247 
1 1 1  -11   32   25 o   8.6541   0.7923   84.582   10.663   70.465   22.167   88.832   12.162   7.9643   1.4449   9.3439   0.6508 -1.379686 1.584698 
1 1 1  -11   32   26 o   3.5420   1.1511   13.079   9.3379   0.0000   0.0000   13.079   9.3379  ?   ?    3.5420   1.1511      ?      ? 
1 1 1  -11   32   27 o   8.6345   0.6819   76.406   11.776   0.0000   0.0000   76.406   11.776  ?   ?    8.6345   0.6819      ?      ? 
1 1 1  -11   32   28 o   6.0789   0.8753   38.578   10.642   0.0000   0.0000   38.578   10.642  ?   ?    6.0789   0.8753      ?      ? 
1 1 1  -11   32   29 o   14.647   0.6312  211.032   17.018  261.673   32.150  191.320   20.058   15.684   1.0249   13.609   0.7369 2.074495 1.262367 
1 1 1  -11   32   30 o   12.090   0.6895  146.778   14.899  176.099   29.351  136.600   17.292   12.710   1.1546   11.469   0.7539 1.240383 1.378954 
1 1 1  -11   32   31 o   11.564   0.7043  132.129   14.556  171.354   29.103  119.043   16.810   12.464   1.1675   10.663   0.7882 1.800955 1.408648 
1 1 1  -11   32   32 o   6.0404   1.0342   49.635   10.504   31.056   26.481   53.103   11.442   4.9808   1.9050   7.1000   0.8058 -2.119251 2.068376 
1 1 1  -11   32   33 o   13.374   0.6621  176.475   14.835  226.462   32.564  163.384   16.665   14.218   1.1451   12.531   0.6650 1.687521 1.324206 
1 1 1  -11   33    1 o   26.495   0.5801  699.111   29.842  664.222   37.501  759.348   49.275   25.643   0.7312   27.347   0.9009 -1.704056 1.160298 
1 1 1  -11   33    2 o   11.992   0.5817  137.659   13.219  122.524   15.952  170.832   23.616   11.015   0.7241   12.969   0.9105 -1.954503 1.163316 
1 1 1  -11   33    3 o   3.6265   1.0744   13.649   8.3467   13.649   8.3467   0.0000   0.0000   3.6265   1.0744  ?   ?       ?      ? 
1 1 1  -11   33    4 o   15.391   0.5187  238.110   15.966  238.110   15.966   0.0000   0.0000   15.391   0.5187  ?   ?       ?      ? 
1 1 1  -11   33    5 o   5.9738   0.6472   35.974   7.7329   35.974   7.7329   0.0000   0.0000   5.9738   0.6472  ?   ?       ?      ? 
1 1 1  -11   33    6 o   21.327   0.9493  462.887   40.492  462.887   40.492   0.0000   0.0000   21.327   0.9493  ?   ?       ?      ? 
1 1 1  -11   33    7 o   11.648   1.0958  138.962   25.528  138.962   25.528   0.0000   0.0000   11.648   1.0958  ?   ?       ?      ? 
1 1 1  -11   33    8 o   10.560   0.7713  114.160   16.227  115.838   24.104  112.768   21.945   10.621   1.1348   10.500   1.0450 0.1207409 1.542661 
1 1 1  -11   33    9 o   13.538   0.7453  184.432   19.986  212.760   30.980  164.238   26.157   14.406   1.0752   12.669   1.0323 1.736687 1.490564 
1 1 1  -11   33   10 o   18.145   0.7172  336.593   26.010  344.171   37.633  329.664   35.989   18.335   1.0263   17.954   1.0022 0.3809280 1.434472 
1 1 1  -11   33   11 o   22.891   0.6919  536.343   31.637  554.964   44.241  516.853   45.260   23.313   0.9488   22.469   1.0072 0.8440990 1.383701 
1 1 1  -11   33   12 o   10.473   0.8429  112.167   17.555   99.288   23.467  128.536   26.455   9.7965   1.1977   11.150   1.1863 -1.353424 1.685787 
1 1 1  -11   33   13 o   4.9251   1.2055   23.860   14.351   20.649   18.890   28.243   22.068   4.6223   1.6354   5.2279   1.7716 -0.6056228 2.411047 
1 1 1  -11   33   14 o   9.8684   0.9827   97.705   18.262   69.189   23.225  143.890   29.557   7.9764   1.5112   11.760   1.2566 -3.783963 1.965379 
1 1 1  -11   33   15 o   12.900   0.8217  166.043   20.709  144.327   26.090  203.034   34.050   11.824   1.1032   13.976   1.2181 -2.152336 1.643452 
1 1 1  -11   33   16 o   10.311   0.9578  107.427   19.124   95.372   23.744  129.691   32.268   9.5606   1.2417   11.062   1.4585 -1.501240 1.915527 
1 1 1  -11   33   17 o   18.421   0.7395  345.854   26.826  325.264   34.611  376.835   42.456   17.783   0.9732   19.058   1.1138 -1.275919 1.479085 
1 1 1  -11   33   18 o   13.854   0.8385  206.291   22.035  222.725   27.889  178.986   35.948   14.717   0.9475   12.991   1.3836 1.725365 1.676914 
1 1 1  -11   33   19 o   22.686   0.7227  526.912   32.535  492.129   42.908  573.956   49.901   21.843   0.9822   23.529   1.0604 -1.686728 1.445398 
1 1 1  -11   33   20 o   4.6754   1.2254   19.144   14.863   13.767   18.696   28.378   24.501   4.1266   1.5948   5.2242   1.8610 -1.097571 2.450854 
1 1 1  -11   33   21 o   7.3218   1.1598   59.031   16.265   51.985   20.744   70.274   26.206   6.7964   1.5592   7.8471   1.7175 -1.050713 2.319665 
1 1 1  -11   33   22 o   12.248   0.8331  152.849   19.925  114.496   25.888  208.585   31.208   10.388   1.2460   14.108   1.1061 -3.719295 1.666112 
1 1 1  -11   33   23 o   14.548   0.7722  224.262   21.981  233.044   28.685  211.768   34.213   14.977   0.9576   14.119   1.2116 0.8580065 1.544336 
1 1 1  -11   33   24 o   12.611   0.6338  158.677   15.472  190.782   26.129  141.341   19.200   13.517   0.9665   11.704   0.8202 1.813081 1.267660 
1 1 1  -11   33   25 o   3.7642   1.0157   12.036   9.4168   14.759   19.411   11.198   10.769   4.1161   1.6154   3.4123   1.2317 0.7038329 2.031426 
1 1 1  -11   33   26 o   5.0356   0.9925   27.586   9.6401   0.0000   0.0000   27.586   9.6401  ?   ?    5.0356   0.9925      ?      ? 
1 1 1  -11   33   27 o   3.5816   1.0239   14.024   7.7017   0.0000   0.0000   14.024   7.7017  ?   ?    3.5816   1.0239      ?      ? 
1 1 1  -11   33   28 o   4.3177   1.0907   20.856   9.4215   0.0000   0.0000   20.856   9.4215  ?   ?    4.3177   1.0907      ?      ? 
1 1 1  -11   33   29 o   3.4160   1.0208   5.4564   8.1787   14.694   24.007   4.2435   8.6991   4.1976   1.7415   2.6345   1.0654 1.563111 2.041590 
1 1 1  -11   33   30 o   8.1567   0.8363   56.131   11.497  120.185   25.760   40.197   12.848   10.337   1.2460   5.9764   1.1159 4.360654 1.672655 
1 1 1  -11   33   31 o   3.0724   0.9705  -5.1984   8.2080   19.292   22.852  -8.8260   8.7949   4.2738   1.7273   1.8710   0.8855 2.402718 1.941093 
1 1 1  -11   34    1 o   12.652   0.5846  160.793   13.936  157.068   16.975  168.493   24.407   12.463   0.6810   12.841   0.9504 -0.3779173 1.169193 
1 1 1  -11   34    2 o   14.517   0.5748  215.609   15.474  218.228   18.743  210.002   27.424   14.700   0.6375   14.334   0.9566 0.3668671 1.149608 
1 1 1  -11   34    3 o   10.235   0.6443  105.803   13.189  105.803   13.189   0.0000   0.0000   10.235   0.6443  ?   ?       ?      ? 
1 1 1  -11   34    4 o   2.0625   0.8509   1.3418   5.6848   1.3418   5.6848   0.0000   0.0000   2.0625   0.8509  ?   ?       ?      ? 
1 1 1  -11   34    5 f   23.394   0.9770  560.132   45.711  560.132   45.711   0.0000   0.0000   23.394   0.9770  ?   ?       ?      ? 
1 1 1  -11   34    6 o   11.374   1.1237  133.411   25.561  133.411   25.561   0.0000   0.0000   11.374   1.1237  ?   ?       ?      ? 
1 1 1  -11   34    7 o   13.699   0.7079  192.067   19.334  196.523   28.633  188.332   26.212   13.834   1.0349   13.565   0.9662 0.2684889 1.415809 
1 1 1  -11   34    8 o   7.9023   0.9181   65.428   14.174   72.577   21.127   59.576   19.114   8.3506   1.2650   7.4540   1.3310 0.8965993 1.836192 
1 1 1  -11   34    9 f   7.1465   1.1335   58.376   16.486   33.643   24.633   78.441   22.187   5.6184   1.8718   8.6747   1.2789 -3.056306 2.266935 
1 1 1  -11   34   10 o   16.537   0.7304  280.653   24.126  300.629   34.931  262.430   33.362   17.103   1.0212   15.970   1.0445 1.133463 1.460779 
1 1 1  -11   34   11 o   18.039   0.7227  334.520   26.048  355.171   37.333  314.932   36.361   18.590   1.0041   17.488   1.0396 1.101675 1.445362 
1 1 1  -11   34   12 o   17.483   0.6995  313.415   24.418  298.428   33.400  330.619   35.787   17.040   0.9801   17.926   0.9982 -0.8864479 1.398902 
1 1 1  -11   34   13 o   3.7656   1.1404   3.1083   14.451   4.7420   17.348  -0.5940   26.116   3.5490   1.4771   3.9822   1.7379 -0.4331613 2.280826 
1 1 1  -11   34   14 o   5.7938   1.2073   40.151   15.976   51.456   19.233   14.996   28.690   6.8382   1.4512   4.7495   1.9298 2.088718 2.414608 
1 1 1  -11   34   15 o   14.210   0.8038  203.087   22.381  175.500   28.384  248.437   36.392   13.001   1.0916   15.420   1.1800 -2.419469 1.607504 
1 1 1  -11   34   16 o   13.315   0.8119  179.663   21.030  163.262   26.363  208.365   34.875   12.549   1.0504   14.080   1.2384 -1.531014 1.623873 
1 1 1  -11   34   17 o   7.9762   1.1941   73.217   17.700   77.481   21.603   64.509   30.873   8.5683   1.2607   7.3841   2.0283 1.184244 2.388156 
1 1 1  -11   34   18 o   24.383   0.7265  615.494   35.179  600.724   46.838  634.611   53.286   24.096   0.9719   24.669   1.0800 -0.5735168 1.452931 
1 1 1  -11   34   19 o   11.178   0.8598  131.540   18.970  128.430   24.801  135.926   29.450   11.065   1.1207   11.291   1.3042 -0.2253685 1.719543 
1 1 1  -11   34   20 o   4.4645   1.1949   18.383   14.341   17.878   18.222   19.204   23.244   4.3176   1.5953   4.6114   1.7794 -0.2938533 2.389815 
1 1 1  -11   34   21 o   13.787   0.7690  199.300   20.999  193.523   27.674  207.142   32.242   13.596   1.0177   13.978   1.1533 -0.3816442 1.538099 
1 1 1  -11   34   22 o   17.171   0.7384  307.517   25.118  285.139   32.924  338.680   38.853   16.470   0.9995   17.871   1.0870 -1.400568 1.476709 
1 1 1  -11   34   23 o   4.2320   1.1555   16.823   14.050   22.205   17.323   6.4795   24.017   4.5018   1.5681   3.9623   1.6975 0.5394180 2.310941 
1 1 1  -11   34   24 o   3.8224   1.1324   0.5683   14.186 -10.6873   17.146   24.992   25.257   2.7898   1.2927   4.8549   1.8595 -2.065144 2.264708 
1 1 1  -11   34   25 o   4.5163   1.8134   18.848   25.007   0.0000   0.0000   18.848   25.007  ?   ?    4.5163   1.8134      ?      ? 
1 1 1  -11   34   26 o   2.7917   1.0961   5.7747   8.9413   0.0000   0.0000   5.7747   8.9413  ?   ?    2.7917   1.0961      ?      ? 
1 1 1  -11   34   27 o   7.4231   0.7260   57.286   10.779   0.0000   0.0000   57.286   10.779  ?   ?    7.4231   0.7260      ?      ? 
1 1 1  -11   34   28 o   7.1746   0.7795   53.986   11.186   0.0000   0.0000   53.986   11.186  ?   ?    7.1746   0.7795      ?      ? 
1 1 1  -11   34   29 o   9.3999   0.7375   75.936   11.961  147.375   26.558   57.760   13.396   11.469   1.1578   7.3303   0.9137 4.139182 1.474902 
1 1 1  -11   35    1 o   7.4831   0.7356   53.538   9.9159   48.569   11.504   67.898   19.557   6.8989   0.8338   8.0673   1.2121 -1.168392 1.471208 
1 1 1  -11   35    2 o   25.125   0.6889  640.104   34.619  640.104   34.619   0.0000   0.0000   25.125   0.6889  ?   ?       ?      ? 
1 1 1  -11   35    3 o   7.7012   0.6950   60.155   10.705   60.155   10.705   0.0000   0.0000   7.7012   0.6950  ?   ?       ?      ? 
1 1 1  -11   35    4 o   21.577   0.6544  471.515   28.241  471.515   28.241   0.0000   0.0000   21.577   0.6544  ?   ?       ?      ? 
1 1 1  -11   35    5 o   13.624   0.9876  191.053   26.910  191.053   26.910   0.0000   0.0000   13.624   0.9876  ?   ?       ?      ? 
1 1 1  -11   35    6 o   6.9891   1.5552   54.207   21.179   54.207   21.179   0.0000   0.0000   6.9891   1.5552  ?   ?       ?      ? 
1 1 1  -11   35    7 o   7.5281   0.9764   61.468   14.196   56.717   21.375   65.218   18.990   7.1552   1.5393   7.9010   1.2017 -0.7457800 1.952872 
1 1 1  -11   35    8 o   7.5252   0.9686   61.574   14.097   53.677   20.692   68.415   19.259   6.9573   1.5288   8.0932   1.1898 -1.135844 1.937220 
1 1 1  -11   35    9 o   10.783   0.8382  121.364   18.050  112.770   25.150  130.494   25.922   10.379   1.2115   11.187   1.1586 -0.8072720 1.676333 
1 1 1  -11   35   10 o   11.005   0.8772  126.957   19.204  144.967   27.745  110.393   26.608   11.779   1.1777   10.231   1.3003 1.548148 1.754394 
1 1 1  -11   35   11 o   4.3508   1.2203   13.579   15.926   18.206   22.452   8.8931   22.596   4.5833   1.7538   4.1183   1.6974 0.4650016 2.440692 
1 1 1  -11   35   12 o   19.806   0.7193  404.518   28.305  393.109   37.700  419.257   42.851   19.521   0.9657   20.092   1.0664 -0.5711994 1.438641 
1 1 1  -11   35   13 o   11.800   0.8565  141.958   19.740  126.918   24.893  167.438   32.401   11.021   1.1293   12.578   1.2880 -1.556753 1.712990 
1 1 1  -11   35   14 o   6.5896   1.2608   45.314   16.344   34.465   19.816   68.396   28.904   5.5339   1.6591   7.6452   1.8989 -2.111266 2.521586 
1 1 1  -11   35   15 o   14.548   0.7935  214.271   22.641  184.235   28.780  263.043   36.674   13.279   1.0837   15.818   1.1593 -2.538956 1.586918 
1 1 1  -11   35   16 f   7.7554   1.2101   64.823   17.358   55.803   20.990   84.335   30.872   7.0308   1.5357   8.4799   1.8705 -1.449173 2.420172 
1 1 1  -11   35   17 o   8.3535   1.1574   88.452   17.301  104.792   21.067   54.597   30.324   10.004   1.0529   6.7034   2.0614 3.300315 2.314729 
1 1 1  -11   35   18 o   10.046   0.8907  108.750   17.467  110.795   22.574  105.699   27.574   10.245   1.1017   9.8481   1.4000 0.3966398 1.781488 
1 1 1  -11   35   19 o   12.344   0.8004  159.990   19.551  146.929   25.508  178.590   30.440   11.774   1.0832   12.914   1.1786 -1.139907 1.600752 
1 1 1  -11   35   20 o   12.672   0.7939  168.840   19.886  152.786   25.839  192.162   31.144   11.978   1.0786   13.366   1.1651 -1.387380 1.587701 
1 1 1  -11   35   21 o   11.625   0.8218  142.815   18.886  127.346   24.539  165.287   29.578   10.893   1.1264   12.356   1.1969 -1.462787 1.643547 
1 1 1  -11   35   22 o   6.9439   1.1438   60.066   15.921   71.039   20.294   42.501   25.676   8.0529   1.2600   5.8350   1.9094 2.217945 2.287689 
1 1 1  -11   35   23 o   7.3543   1.1534   62.401   16.284   50.656   20.758   81.191   26.256   6.4841   1.6085   8.2245   1.6535 -1.740436 2.306818 
1 1 1  -11   35   24 o   10.580   0.8981  120.841   18.695   98.816   24.155  153.747   29.524   9.4035   1.2844   11.757   1.2556 -2.353387 1.796161 
1 1 1  -11   35   25 f   4.2356   1.7567   15.416   24.413   0.0000   0.0000   15.416   24.413  ?   ?    4.2356   1.7567      ?      ? 
1 1 1  -11   35   26 o   9.5157   1.5446  108.250   29.396   0.0000   0.0000  108.250   29.396  ?   ?    9.5157   1.5446      ?      ? 
1 1 1  -11   35   27 o   6.8490   1.8785   64.260   26.505   0.0000   0.0000   64.260   26.505  ?   ?    6.8490   1.8785      ?      ? 
1 1 1  -11   36    1 o   9.8853   0.6735   97.511   12.967   87.371   16.264  115.201   21.482   9.2244   0.8816   10.546   1.0185 -1.321746 1.347031 
1 1 1  -11   36    2 o   16.360   0.6618  271.684   21.653  271.684   21.653   0.0000   0.0000   16.360   0.6618  ?   ?       ?      ? 
1 1 1  -11   36    3 o   7.1418   0.6667   51.789   9.5230   51.789   9.5230   0.0000   0.0000   7.1418   0.6667  ?   ?       ?      ? 
1 1 1  -11   36    4 o   10.723   1.0722  119.573   22.994  119.573   22.994   0.0000   0.0000   10.723   1.0722  ?   ?       ?      ? 
1 1 1  -11   36    5 o   13.532   1.0041  189.589   27.174  189.589   27.174   0.0000   0.0000   13.532   1.0041  ?   ?       ?      ? 
1 1 1  -11   36    6 o   4.6153   1.1086   22.274   12.598   13.333   19.633   28.534   16.426   4.1491   1.6257   5.0815   1.5076 -0.9323125 2.217191 
1 1 1  -11   36    7 o   10.579   0.7878  115.982   16.441  144.604   24.363   92.045   22.280   11.800   1.0323   9.3578   1.1905 2.442663 1.575680 
1 1 1  -11   36    8 o   8.5543   0.9223   78.219   15.201   96.184   22.315   62.667   20.763   9.5712   1.1657   7.5373   1.4296 2.033849 1.844668 
1 1 1  -11   36    9 o   19.426   0.7012  391.116   27.227  373.503   38.052  409.593   38.975   18.970   1.0029   19.882   0.9802 -0.9116650 1.402335 
1 1 1  -11   36   10 o   10.102   0.9432  109.110   19.041  109.630   26.455  108.552   27.427   10.142   1.3043   10.063   1.3627 0.7847404E-01 1.886319 
1 1 1  -11   36   11 o   7.8299   1.2140   71.391   18.422   77.882   24.713   63.272   27.638   8.3396   1.5384   7.3202   1.8784 1.019327 2.427978 
1 1 1  -11   36   12 f   16.935   0.7745  305.363   25.805  342.252   35.131  262.135   38.029   18.150   0.9678   15.720   1.2096 2.430413 1.549097 
1 1 1  -11   36   13 o   4.6477   1.1027   22.476   14.491   37.724   17.305 -13.3120   26.512   5.7647   1.4901   3.5307   1.6258 2.234063 2.205359 
1 1 1  -11   36   14 o   16.221   0.7567  271.408   24.203  245.441   31.216  310.541   38.321   15.305   1.0198   17.137   1.1181 -1.831720 1.513316 
1 1 1  -11   36   15 o   6.7164   1.2272   54.904   16.223   58.427   19.876   47.872   28.077   7.1883   1.4328   6.2445   1.9928 0.9437337 2.454402 
1 1 1  -11   36   16 o   18.120   0.7236  343.582   26.087  313.315   34.814  382.336   39.394   17.231   1.0102   19.009   1.0362 -1.777653 1.447164 
1 1 1  -11   36   17 o   11.615   0.8222  140.356   18.766  113.462   24.206  180.876   29.711   10.254   1.1803   12.975   1.1449 -2.720770 1.644376 
1 1 1  -11   36   18 o   10.447   0.8701  119.420   17.709  122.307   22.868  115.095   27.989   10.710   1.0676   10.184   1.3742 0.5262470 1.740129 
1 1 1  -11   36   19 o   4.6501   1.1615   18.416   13.975   4.9046   17.507   42.146   23.202   3.4542   1.4635   5.8460   1.8040 -2.391802 2.323015 
1 1 1  -11   36   20 o   6.5449   1.1981   51.038   15.413   46.339   19.424   59.030   25.329   6.2273   1.5622   6.8624   1.8169 -0.6351085 2.396162 
1 1 1  -11   36   21 o   2.8049   0.9374 -14.4736   12.959 -14.6260   15.886 -14.1704   22.405   2.5167   1.1908   3.0931   1.4480 -0.5764134 1.874740 
1 1 1  -11   36   22 f   3.3806   1.0631  -2.2944   13.590  -8.2861   16.575   9.9965   23.740   2.7789   1.2818   3.9822   1.6964 -1.203339 2.126165 
1 1 1  -11   36   23 o   7.2525   1.1618   66.051   16.176   68.524   20.659   62.134   26.004   7.6328   1.4051   6.8721   1.8507 0.7607827 2.323660 
1 1 1  -11   36   24 o   4.8114   1.2296   23.235   15.275   9.7603   18.861   48.922   26.041   3.6712   1.5351   5.9516   1.9212 -2.280485 2.459193 
1 1 1  -11   36   25 o   3.0881   1.4544 -13.5983   23.196   0.0000   0.0000 -13.5983   23.196  ?   ?    3.0881   1.4544      ?      ? 
1 1 1  -11   37    1 o   6.6846   0.7781   44.726   9.8900   35.397   12.333   61.537   16.555   5.7130   1.1194   7.6562   1.0812 -1.943263 1.556244 
1 1 1  -11   37    2 o   2.4586   1.0415   0.9901   8.8638   0.9901   8.8638   0.0000   0.0000   2.4586   1.0415  ?   ?       ?      ? 
1 1 1  -11   37    3 o   9.6244   0.7192   94.673   13.843   94.673   13.843   0.0000   0.0000   9.6244   0.7192  ?   ?       ?      ? 
1 1 1  -11   37    4 o   7.8291   1.2535   65.436   19.628   65.436   19.628   0.0000   0.0000   7.8291   1.2535  ?   ?       ?      ? 
1 1 1  -11   37    5 o   13.629   1.0029  193.876   27.337  193.876   27.337   0.0000   0.0000   13.629   1.0029  ?   ?       ?      ? 
1 1 1  -11   37    6 o   8.0350   0.9601   71.611   14.765   64.180   22.346   77.369   19.671   7.5211   1.5374   8.5488   1.1505 -1.027694 1.920252 
1 1 1  -11   37    7 o   14.110   0.7122  207.304   19.931  246.238   29.195  173.322   27.276   15.381   0.9491   12.840   1.0621 2.540155 1.424373 
1 1 1  -11   37    8 o   24.156   0.7112  611.141   34.359  608.539   48.550  613.752   48.633   24.103   1.0071   24.209   1.0044 -0.1059551 1.422402 
1 1 1  -11   37    9 o   4.0627   1.1547   12.319   13.872   11.867   17.227   13.153   23.392   3.8597   1.5196   4.2658   1.7390 -0.4060483 2.309378 
1 1 1  -11   37   10 o   14.646   0.7889  227.270   23.009  217.898   30.913  238.913   34.456   14.338   1.0780   14.953   1.1521 -0.6154785 1.577800 
1 1 1  -11   37   11 o   6.1263   1.2909   43.201   17.705   25.995   23.418   66.159   27.050   4.8964   1.8086   7.3562   1.8425 -2.459844 2.581875 
1 1 1  -11   37   12 o   5.1342   1.2721   24.797   16.912   8.1267   21.635   50.988   27.118   3.8938   1.6371   6.3746   1.9475 -2.480795 2.544211 
1 1 1  -11   37   13 o   3.8459   1.1599   2.6046   14.604  -4.5820   17.420   19.606   26.793   3.0399   1.3674   4.6519   1.8738 -1.611948 2.319702 
1 1 1  -11   37   14 o   17.498   0.7450  323.443   25.897  304.916   34.339  347.880   39.436   16.962   1.0122   18.033   1.0934 -1.070982 1.490019 
1 1 1  -11   37   15 f   7.5427   1.1152   65.537   15.977   59.748   20.396   74.731   25.703   7.1840   1.4691   7.9014   1.6783 -0.7174101 2.230484 
1 1 1  -11   37   16 o   11.367   0.8280  138.640   18.633  129.193   24.386  151.894   28.884   10.950   1.1135   11.783   1.2256 -0.8337831 1.655924 
1 1 1  -11   37   17 o   2.4325   0.8360 -24.8549   11.722 -30.0603   14.524 -15.1290   19.852   1.9929   0.9859   2.8721   1.3504 -0.8791941 1.671975 
1 1 1  -11   37   18 o   7.6450   1.0796   69.962   15.708   73.314   20.076   64.670   25.225   8.1307   1.2346   7.1592   1.7714 0.9714398 2.159182 
1 1 1  -11   37   19 o   5.0386   1.1602   31.818   14.618   43.067   18.707   14.176   23.427   5.9311   1.5572   4.1461   1.7203 1.785011 2.320396 
1 1 1  -11   37   20 o   5.9585   1.1429   47.838   15.065   60.683   18.912   25.531   24.922   7.2055   1.3622   4.7116   1.8357 2.493917 2.285891 
1 1 1  -11   37   21 o   6.3785   1.2103   49.739   15.509   38.803   19.533   68.391   25.511   5.5135   1.6459   7.2436   1.7748 -1.730124 2.420563 
1 1 1  -11   37   22 o   8.1084   1.1115   84.380   17.039   97.047   22.165   66.079   26.642   9.2664   1.1960   6.9505   1.8739 2.315949 2.223009 
1 1 1  -11   38    1 o   5.0337   0.8553   29.934   8.3772   33.867   10.080   21.151   15.063   5.6937   0.8852   4.3737   1.4638 1.319975 1.710612 
1 1 1  -11   38    2 o   8.7930   1.0162   81.870   17.870   81.870   17.870   0.0000   0.0000   8.7930   1.0162  ?   ?       ?      ? 
1 1 1  -11   38    3 o   6.1048   1.8635   46.109   24.836   46.109   24.836   0.0000   0.0000   6.1048   1.8635  ?   ?       ?      ? 
1 1 1  -11   38    4 o   8.4520   1.3605   79.002   22.998   79.002   22.998   0.0000   0.0000   8.4520   1.3605  ?   ?       ?      ? 
1 1 1  -11   38    5 o   9.4077   1.8206  107.196   33.018  107.196   33.018   0.0000   0.0000   9.4077   1.8206  ?   ?       ?      ? 
1 1 1  -11   38    6 o   4.2582   1.1989   12.884   13.555   26.859   27.270   8.2982   15.622   5.0041   1.9283   3.5123   1.4252 1.491858 2.397815 
1 1 1  -11   38    7 o   5.8326   1.1010   39.962   13.036   42.879   19.474   37.593   17.547   6.0068   1.5944   5.6584   1.5188 0.3483815 2.202011 
1 1 1  -11   38    8 o   14.681   0.7750  229.375   22.630  217.861   30.176  244.171   34.208   14.298   1.0552   15.064   1.1354 -0.7657995 1.550053 
1 1 1  -11   38    9 o   7.1169   1.1844   57.233   16.157   45.615   20.095   78.473   27.171   6.1775   1.6101   8.0564   1.7374 -1.878954 2.368730 
1 1 1  -11   38   10 o   8.3361   1.1097   78.359   17.384   67.830   21.833   96.593   28.733   7.6506   1.4804   9.0216   1.6534 -1.371044 2.219311 
1 1 1  -11   38   11 o   18.088   0.7641  351.024   27.576  348.237   37.687  354.236   40.456   18.052   1.0438   18.124   1.1161 -0.7163429E-01 1.528174 
1 1 1  -11   38   12 o   7.5675   1.2596   71.501   18.612   73.830   24.450   68.291   28.702   7.8588   1.6097   7.2762   1.9377 0.5825191 2.519125 
1 1 1  -11   38   13 o   10.699   0.9459  126.617   19.875   98.147   26.612  162.523   29.886   9.2695   1.4355   12.129   1.2321 -2.859257 1.891701 
1 1 1  -11   38   14 o   3.4036   1.0431   2.0899   12.778  -2.5600   16.203   9.7371   20.780   2.9723   1.3293   3.8348   1.6080 -0.8624949 2.086255 
1 1 1  -11   38   15 o   2.8307   0.9334 -10.8916   12.822  -5.4947   16.044 -20.4322   21.332   2.8329   1.2894   2.8284   1.3500 0.4562378E-02 1.866875 
1 1 1  -11   38   16 o   4.3649   1.1237   21.256   13.773   30.990   17.375   4.8021   22.590   5.0312   1.5626   3.6986   1.6152 1.332604 2.247316 
1 1 1  -11   38   17 o   5.9270   1.1802   46.014   14.893   52.765   19.273   36.005   23.466   6.5903   1.4964   5.2637   1.8255 1.326555 2.360418 
1 1 1  -11   38   18 o   4.5435   1.1456   25.016   14.141   34.607   18.069   9.8579   22.716   5.2299   1.5880   3.8571   1.6516 1.372789 2.291173 
1 1 1  -11   38   19 o   5.0048   1.1761   25.361   14.753   7.2715   18.471   57.234   24.518   3.5080   1.4954   6.5016   1.8158 -2.993689 2.352267 
1 1 1  -11   39    1 o   9.1417   0.7326   86.654   13.394   86.654   13.394   0.0000   0.0000   9.1417   0.7326  ?   ?       ?      ? 
1 1 1  -11   39    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   39    3 f   8.2298   1.6811   82.536   26.734   82.536   26.734   0.0000   0.0000   8.2298   1.6811  ?   ?       ?      ? 
1 1 1  -11   39    4 o   14.553   1.1675  231.872   33.981  231.872   33.981   0.0000   0.0000   14.553   1.1675  ?   ?       ?      ? 
1 1 1  -11   39    5 o   7.2801   2.0610   71.641   31.365   71.641   31.365   0.0000   0.0000   7.2801   2.0610  ?   ?       ?      ? 
1 1 1  -11   39    6 o   7.5371   1.1956   59.900   16.450  103.738   31.391   43.303   19.314   9.1231   1.7843   5.9511   1.5917 3.171995 2.391118 
1 1 1  -11   39    7 o   9.0152   1.0216   87.058   17.333  123.805   30.196   69.001   21.167   10.354   1.4582   7.6765   1.4314 2.677557 2.043288 
1 1 1  -11   39    8 o   8.9364   1.1583   96.889   20.153   90.009   29.214  103.135   27.837   8.4523   1.7842   9.4205   1.4774 -0.9682531 2.316510 
1 1 1  -11   39    9 o   11.013   1.0079  140.314   21.767  170.722   31.131  111.229   30.447   12.345   1.2609   9.6800   1.5727 2.664986 2.015715 
1 1 1  -11   39   10 o   4.7334   1.3097   25.234   18.044   29.567   25.999   21.207   25.064   4.9483   1.8887   4.5185   1.8150 0.4298515 2.619484 
1 1 1  -11   39   11 o   5.0099   1.3026   31.187   17.291   35.789   23.918   26.149   25.026   5.2735   1.8422   4.7462   1.8421 0.5273404 2.605232 
1 1 1  -11   39   12 o   6.7680   1.2018   59.070   16.708   74.932   23.496   42.846   23.763   7.8452   1.5525   5.6908   1.8351 2.154416 2.403689 
1 1 1  -11   39   13 o   9.2721   0.9862  100.298   18.268  103.747   25.661   96.755   26.012   9.4710   1.3547   9.0731   1.4335 0.3978691 1.972328 
1 1 1  -11   39   14 o   10.364   0.8777  119.922   17.770   89.882   23.685  158.606   26.878   8.7938   1.3467   11.935   1.1260 -3.141175 1.755438 
1 1 1  -11   39   15 o   2.4140   0.8314 -24.5864   11.802 -31.1877   14.711 -12.6628   19.771   1.9632   0.9748   2.8648   1.3472 -0.9015442 1.662875 
1 1 1  -11   40    1 o   4.3803   1.3691   22.773   13.315   22.773   13.315   0.0000   0.0000   4.3803   1.3691  ?   ?       ?      ? 
1 1 1  -11   40    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   40    3 o   8.9515   1.6047   99.022   27.673   99.022   27.673   0.0000   0.0000   8.9515   1.6047  ?   ?       ?      ? 
1 1 1  -11   40    4 o   11.856   1.3199  161.765   31.297  161.765   31.297   0.0000   0.0000   11.856   1.3199  ?   ?       ?      ? 
1 1 1  -11   40    5 o   6.0505   1.1167   53.477   14.987   19.245   30.801   64.096   17.155   4.5081   1.9266   7.5930   1.1296 -3.084895 2.233355 
1 1 1  -11   40    6 o   4.6686   1.0829   28.988   13.790  -8.3964   29.074   39.839   15.664   3.5877   1.6695   5.7496   1.3798 -2.161887 2.165891 
1 1 1  -11   40    7 o   11.269   0.9838  148.412   22.116  162.917   32.530  135.943   30.159   11.793   1.3792   10.745   1.4034 1.048270 1.967645 
1 1 1  -11   40    8 o   4.1505   1.2437   14.585   18.074   7.9213   26.340   20.515   24.846   3.9245   1.7281   4.3764   1.7891 -0.4519839 2.487409 
1 1 1  -11   40    9 o   3.1970   1.0604 -12.2367   17.183 -17.1889   25.167  -7.9127   23.517   3.1295   1.4860   3.2646   1.5131 -0.1351142 2.120766 
1 1 1  -10    0    1 o   27.427   0.7045  758.550   38.418  704.093   54.904  810.791   53.776   26.449   1.0416   28.405   0.9490 -0.000000 0.000000 
1 1 1  -10    0    2 o   39.335   0.8080  1554.46   63.436  1586.62   90.146  1522.90   89.284   39.740   1.1363   38.930   1.1490 -0.000000 0.000000 
1 1 1  -10    0    3 f   37.817   0.7858  1437.96   59.264  1374.06   84.069  1501.08   83.558   36.975   1.1393   38.659   1.0826 -0.000000 0.000000 
1 1 1  -10    0    4 o   4.4922   1.0575   25.994   8.4884   24.034   11.963   27.980   12.047   4.2518   1.5347   4.7325   1.4553 -0.000000 0.000000 
1 1 1  -10    0    5 o   21.396   0.6265  460.633   26.685  485.909   38.131  436.370   37.359   21.977   0.8706   20.816   0.9012 -0.000000 0.000000 
1 1 1  -10    0    6 o   7.8855   0.7078   65.602   10.555   59.525   15.212   71.244   14.658   7.4838   1.0821   8.2871   0.9126 -0.000000 0.000000 
1 1 1  -10    0    7 f   26.700   0.6517  718.030   34.633  678.309   49.552  755.964   48.425   25.969   0.9570   27.431   0.8847 -0.000000 0.000000 
1 1 1  -10    0    8 o   28.490   0.6554  815.174   37.248  833.840   53.371  797.449   52.009   28.808   0.9285   28.171   0.9253 -0.000000 0.000000 
1 1 1  -10    0    9 o   13.787   0.5693  191.958   15.559  204.001   22.455  180.837   21.579   14.209   0.7959   13.366   0.8141 -0.000000 0.000000 
1 1 1  -10    0   10 o   50.958   0.9067  2609.14   92.260  2582.52  131.249  2635.14  129.714   50.698   1.2963   51.218   1.2681 -0.000000 0.000000 
1 1 1  -10    0   11 o   2.8168   1.0082   11.652   7.0565   12.212   10.309   11.158   9.6792   2.8788   1.4501   2.7549   1.4012 -0.000000 0.000000 
1 1 1  -10    0   12 o   4.8256   0.9273   28.319   7.8180   34.209   11.067   22.451   11.046   5.5308   1.1316   4.1205   1.4694 -0.000000 0.000000 
1 1 1  -10    0   13 o   11.660   0.5673  138.049   13.074  136.630   18.850  139.365   18.148   11.597   0.8222   11.723   0.7820 -0.000000 0.000000 
1 1 1  -10    0   14 o   28.546   0.6389  819.080   36.344  779.660   51.802  857.294   51.003   27.863   0.9319   29.229   0.8742 -0.000000 0.000000 
1 1 1  -10    0   15 o   12.331   0.5782  154.236   14.095  144.936   19.872  163.654   19.996   11.947   0.8412   12.715   0.7934 -0.000000 0.000000 
1 1 1  -10    0   16 o   64.893   1.0848  4226.54  140.607  4282.25  199.147  4171.16  198.550   65.321   1.5262   64.465   1.5420 -0.000000 0.000000 
1 1 1  -10    0   17 o   31.036   0.9402  966.522   58.240   0.0000   0.0000  966.522   58.240   31.036   0.9402   31.036   0.9402 -0.000000 0.000000 
1 1 1  -10    0   18 o   40.904   1.0991  1678.20   89.766   0.0000   0.0000  1678.20   89.766   40.904   1.0991   40.904   1.0991 -0.000000 0.000000 
1 1 1  -10    0   19 o  140.544   3.1026 19918.60  871.140   0.0000   0.0000 19918.60  871.140  140.544   3.1026  140.544   3.1026 -0.000000 0.000000 
1 1 1  -10    0   20 o   28.354   0.9186  806.941   51.968   0.0000   0.0000  806.941   51.968   28.354   0.9186   28.354   0.9186 -0.000000 0.000000 
1 1 1  -10    0   21 o   15.179   0.8659  232.786   26.091  232.786   26.091   0.0000   0.0000   15.179   0.8659   15.179   0.8659 -0.000000 0.000000 
1 1 1  -10    0   22 o   56.982   1.3896  3258.26  158.149  3258.26  158.149   0.0000   0.0000   56.982   1.3896   56.982   1.3896 -0.000000 0.000000 
1 1 1  -10    0   23 o   45.052   1.1761  2036.30  105.806  2036.30  105.806   0.0000   0.0000   45.052   1.1761   45.052   1.1761 -0.000000 0.000000 
1 1 1  -10    0   24 o   44.986   1.1757  2030.81  105.618  2030.81  105.618   0.0000   0.0000   44.986   1.1757   44.986   1.1757 -0.000000 0.000000 
1 1 1  -10    0   25 o   8.2003   0.9078   72.840   13.516   63.956   19.618   80.868   18.648   7.6170   1.4370   8.7835   1.1097 -0.000000 0.000000 
1 1 1  -10    0   26 o   23.087   0.6412  536.442   29.476  552.765   41.306  519.506   42.074   23.450   0.8836   22.724   0.9293 -0.000000 0.000000 
1 1 1  -10    0   27 o   3.7211   1.3710   20.162   13.232   19.826   17.581   20.601   20.096   3.6729   1.8838   3.7692   1.9925 -0.000000 0.000000 
1 1 1  -10    0   28 o   36.315   0.7533  1325.12   54.570  1327.90   75.871  1322.15   78.547   36.358   1.0453   36.273   1.0849 -0.000000 0.000000 
1 1 1  -10    0   29 o   4.4784   1.4085   29.317   13.529   32.110   17.882   25.579   20.690   4.8043   1.9200   4.1525   2.0615 -0.000000 0.000000 
1 1 1  -10    0   30 o   8.3942   0.9917   75.914   15.175   71.986   20.265   80.928   22.895   8.1519   1.3557   8.6366   1.4477 -0.000000 0.000000 
1 1 1  -10    0   31 o   9.0393   0.9261   86.973   15.573   86.368   20.766   87.751   23.541   9.0426   1.2088   9.0360   1.4035 -0.000000 0.000000 
1 1 1  -10    0   32 o   56.335   0.9991  3201.24  112.371  3220.31  157.238  3181.34  160.651   56.513   1.3931   56.157   1.4325 -0.000000 0.000000 
1 1 1  -10    0   33 o   21.500   0.6653  466.041   28.402  463.328   38.689  469.213   41.828   21.439   0.9060   21.562   0.9745 -0.000000 0.000000 
1 1 1  -10    0   34 o   20.280   0.6687  415.482   26.883  415.935   36.461  414.941   39.794   20.302   0.9020   20.259   0.9875 -0.000000 0.000000 
1 1 1  -10    0   35 o   41.455   0.8220  1731.34   67.987  1724.22   94.340  1739.05   98.065   41.371   1.1421   41.538   1.1826 -0.000000 0.000000 
1 1 1  -10    0   36 o   4.4544   1.4190   29.478   13.886   33.309   18.171   24.101   21.529   4.8890   1.9316   4.0198   2.0793 -0.000000 0.000000 
1 1 1  -10    0   37 o   28.975   0.7085  844.307   40.884  798.877   55.969  896.284   59.866   28.140   0.9973   29.810   1.0067 -0.000000 0.000000 
1 1 1  -10    0   38 o   31.476   0.7368  1001.26   46.137  1021.28   63.334  978.631   67.344   31.824   0.9973   31.127   1.0848 -0.000000 0.000000 
1 1 1  -10    0   39 o   16.717   0.7260  283.850   23.808  281.471   31.430  287.053   36.469   16.654   0.9507   16.780   1.0975 -0.000000 0.000000 
1 1 1  -10    0   40 o   20.254   0.7028  419.951   27.983  457.165   38.047  376.105   41.299   21.273   0.8979   19.236   1.0813 -0.000000 0.000000 
1 1 1  -10    0   41 o   13.121   1.2178  178.201   31.325   0.0000   0.0000  178.201   31.325   13.121   1.2178   13.121   1.2178 -0.000000 0.000000 
1 1 1  -10    0   42 o   43.404   1.2518  1911.07  108.464   0.0000   0.0000  1911.07  108.464   43.404   1.2518   43.404   1.2518 -0.000000 0.000000 
1 1 1  -10    0   43 o   32.628   1.1161  1079.29   72.638   0.0000   0.0000  1079.29   72.638   32.628   1.1161   32.628   1.1161 -0.000000 0.000000 
1 1 1  -10    0   44 o   10.157   1.2513  109.179   24.384  109.179   24.384   0.0000   0.0000   10.157   1.2513   10.157   1.2513 -0.000000 0.000000 
1 1 1  -10    0   45 o   4.4080   2.0762   29.699   20.626   29.699   20.626   0.0000   0.0000   4.4080   2.0762   4.4080   2.0762 -0.000000 0.000000 
1 1 1  -10    0   46 o   7.1852   1.3853   61.836   17.087   50.464   22.004   79.111   27.121   6.2034   2.0068   8.1670   1.9103 -0.000000 0.000000 
1 1 1  -10    0   47 o   4.7814   1.0780   9.8824   15.292 -30.9311   19.632   72.854   24.386   1.7002   1.2196   7.8626   1.7780 -0.000000 0.000000 
1 1 1  -10    0   48 f   14.284   0.7925  208.085   22.092  180.536   28.943  246.536   34.193   13.156   1.1186   15.413   1.1229 -0.000000 0.000000 
1 1 1  -10    0   49 o   2.2833   1.0965  -9.8525   14.236 -15.0593   17.954  -1.0342   23.365   1.8993   1.3221   2.6673   1.7496 -0.000000 0.000000 
1 1 1  -10    0   50 o   2.2722   1.0683  -7.8468   14.141   6.2599   17.869 -31.4900   23.133   2.6499   1.6534   1.8946   1.3532 -0.000000 0.000000 
1 1 1  -10    0   51 o   12.781   0.8396  172.646   20.794  163.843   27.156  185.124   32.331   12.430   1.1128   13.131   1.2576 -0.000000 0.000000 
1 1 1  -10    0   52 o   4.3380   1.2898   18.057   15.022  -7.0132   19.013   59.710   24.507   2.1576   1.4645   6.5185   2.1236 -0.000000 0.000000 
1 1 1  -10    0   53 o   3.1837   1.3452   15.488   14.915   15.266   18.982   15.845   24.110   3.1113   1.8215   3.2562   1.9801 -0.000000 0.000000 
1 1 1  -10    1    1 o   18.252   0.4547  334.119   16.566  357.132   23.381  310.920   23.475   18.885   0.6190   17.619   0.6662 1.266006 0.9093891 
1 1 1  -10    1    2 o   14.778   0.4445  218.724   13.136  221.730   18.489  215.660   18.666   14.881   0.6212   14.675   0.6360 0.2055674 0.8890465 
1 1 1  -10    1    3 o   15.534   0.4378  242.074   13.566  222.668   19.212  261.372   19.159   14.911   0.6442   16.157   0.5929 -1.245836 0.8755251 
1 1 1  -10    1    4 o   29.994   0.4928  901.404   29.552  932.926   41.846  870.040   41.741   30.518   0.6856   29.470   0.7082 1.048187 0.9856922 
1 1 1  -10    1    5 o   8.7278   0.4579   76.449   7.9748   71.176   11.351   81.588   11.206   8.4295   0.6733   9.0261   0.6208 -0.5966806 0.9158055 
1 1 1  -10    1    6 o   11.186   0.4256  125.313   9.5183  128.230   13.450  122.386   13.472   11.316   0.5943   11.055   0.6093 0.2612400 0.8511341 
1 1 1  -10    1    7 o   18.686   0.4167  349.649   15.571  354.249   22.003  345.035   22.039   18.809   0.5849   18.562   0.5936 0.2465992 0.8333858 
1 1 1  -10    1    8 o   29.495   0.4692  871.401   27.681  872.859   39.124  869.938   39.170   29.520   0.6627   29.470   0.6646 0.4957390E-01 0.9384998 
1 1 1  -10    1    9 o   61.312   0.7388  3773.50   90.596  3781.68  128.085  3765.31  128.159   61.379   1.0434   61.245   1.0463 0.1336021 1.477623 
1 1 1  -10    1   10 f   31.788   0.4785  1012.24   30.412  1036.86   42.973  987.544   43.046   32.176   0.6678   31.400   0.6854 0.7757759 0.9569533 
1 1 1  -10    1   11 o   44.651   0.5803  1998.40   51.816  1963.78   73.231  2033.11   73.328   44.263   0.8272   45.039   0.8140 -0.7762642 1.160588 
1 1 1  -10    1   12 o   16.204   0.3910  262.863   12.667  271.915   17.942  253.868   17.886   16.482   0.5443   15.925   0.5616 0.5568199 0.7820470 
1 1 1  -10    1   13 o   24.537   0.4235  602.616   20.780  606.607   29.365  598.612   29.411   24.619   0.5964   24.456   0.6013 0.1629734 0.8469157 
1 1 1  -10    1   14 f   76.514   0.8804  5872.96  134.720  5880.43  190.486  5865.48  190.559   76.563   1.2440   76.465   1.2461 0.9779358E-01 1.760723 
1 1 1  -10    1   15 o   25.601   0.4300  655.825   22.019  656.467   31.101  655.179   31.177   25.613   0.6071   25.588   0.6092 0.2518082E-01 0.8600909 
1 1 1  -10    1   16 o   43.105   0.5634  1860.03   48.570  1872.14   68.667  1847.89   68.711   43.245   0.7939   42.964   0.7996 0.2813377 1.126824 
1 1 1  -10    1   17 o   35.267   0.6087  1240.10   40.589  1260.57   70.200  1229.82   49.747   35.478   0.9893   35.055   0.7096 0.4227448 1.217478 
1 1 1  -10    1   18 o   57.285   0.9824  3291.37  112.517  3199.78  159.038  3383.15  159.209   56.484   1.4078   58.085   1.3705 -1.600357 1.964729 
1 1 1  -10    1   19 o   31.243   0.6765  977.425   42.269  982.396   59.669  972.417   59.888   31.323   0.9525   31.163   0.9609 0.1598625 1.352969 
1 1 1  -10    1   20 o   75.801   1.2423  5771.01  188.338  5739.11  266.308  5802.93  266.392   75.590   1.7615   76.011   1.7523 -0.4208908 2.484669 
1 1 1  -10    1   21 o   43.302   0.8083  1877.10   70.006  1877.10   70.006   0.0000   0.0000   43.302   0.8083  ?   ?       ?      ? 
1 1 1  -10    1   22 o   31.817   0.6842  1014.86   43.470  1082.72   61.579  947.451   61.372   32.879   0.9364   30.754   0.9978 2.125540 1.368401 
1 1 1  -10    1   23 f   59.305   1.0135  3529.89  120.195  3477.46  169.989  3582.30  169.973   58.863   1.4439   59.747   1.4224 -0.8838997 2.026899 
1 1 1  -10    1   24 o   38.271   0.6347  1428.95   46.374  1593.08   80.165  1346.41   56.852   39.871   1.0053   36.670   0.7752 3.200806 1.269463 
1 1 1  -10    1   25 o   50.155   0.6391  2520.28   64.096  2477.33   90.645  2563.24   90.646   49.727   0.9114   50.583   0.8960 -0.8564720 1.278105 
1 1 1  -10    1   26 o   48.122   0.6228  2320.29   59.938  2304.61   84.660  2336.04   84.871   47.959   0.8826   48.285   0.8789 -0.3262939 1.245562 
1 1 1  -10    1   27 o   14.768   0.4763  218.390   14.069  216.441   19.913  220.333   19.880   14.703   0.6772   14.834   0.6701 -0.1317940 0.9526601 
1 1 1  -10    1   28 f   46.793   0.6124  2195.87   57.310  2205.50   81.055  2186.24   81.041   46.896   0.8642   46.691   0.8679 0.2057381 1.224746 
1 1 1  -10    1   29 o   31.544   0.5006  997.217   31.577  1011.76   44.657  982.678   44.657   31.775   0.7027   31.314   0.7131 0.4609146 1.001126 
1 1 1  -10    1   30 o   54.260   0.6813  2958.08   73.933  2955.34  104.557  2960.81  104.557   54.235   0.9639   54.285   0.9630 -0.5040359E-01 1.362561 
1 1 1  -10    1   31 o   20.769   0.4618  432.612   19.171  414.849   27.100  450.408   27.125   20.341   0.6661   21.197   0.6398 -0.8560162 0.9236324 
1 1 1  -10    1   32 o   20.829   0.4632  435.174   19.290  423.505   27.273  446.855   27.287   20.549   0.6636   21.109   0.6463 -0.5604916 0.9263389 
1 1 1  -10    1   33 o   11.804   0.5255  139.881   12.396  147.115   17.603  132.765   17.459   12.108   0.7269   11.500   0.7591 0.6074686 1.051001 
1 1 1  -10    1   34 o   10.090   0.5646  102.269   11.376   94.291   15.864  110.714   16.321   9.6842   0.8191   10.496   0.7774 -0.8123207 1.129288 
1 1 1  -10    1   35 o   7.4198   0.7084   55.470   10.511   54.660   14.707   56.317   15.028   7.3646   0.9985   7.4750   1.0052 -0.1103806 1.416832 
1 1 1  -10    1   36 o   3.6466   0.9385   9.6456   9.3592   1.5736   13.209   17.784   13.263   3.0546   1.2815   4.2387   1.3714 -1.184148 1.876941 
1 1 1  -10    1   37 o   25.218   0.4836  639.023   24.389  632.125   34.477  645.932   34.505   25.081   0.6873   25.355   0.6804 -0.2736702 0.9671572 
1 1 1  -10    1   38 o   38.797   0.5651  1515.94   43.840  1491.33   62.045  1540.47   61.954   38.481   0.8062   39.114   0.7920 -0.6336975 1.130104 
1 1 1  -10    1   39 f   16.079   0.5004  260.572   16.039  236.898   22.697  284.188   22.669   15.344   0.7396   16.814   0.6741 -1.470654 1.000714 
1 1 1  -10    1   40 o   12.281   0.7093  151.185   16.052  156.552   29.239  148.870   19.205   12.407   1.1783   12.155   0.7900 0.2522831 1.418652 
1 1 1  -10    1   41 f   25.229   0.7458  646.932   37.569  608.906   53.453  684.052   52.814   24.483   1.0917   25.976   1.0166 -1.493732 1.491696 
1 1 1  -10    1   42 o   7.0334   1.2659   53.987   18.036   64.109   25.318   43.558   25.700   7.7021   1.6900   6.3648   1.8852 1.337261 2.531813 
1 1 1  -10    1   43 o   8.9907   1.0044   82.190   18.061   82.190   18.061   0.0000   0.0000   8.9907   1.0044  ?   ?       ?      ? 
1 1 1  -10    1   44 o   12.763   0.7547  166.482   19.221  180.839   27.407  152.585   26.964   13.315   1.0292   12.212   1.1040 1.102389 1.509313 
1 1 1  -10    1   45 o   6.7677   1.1304   50.500   15.306   64.877   21.782   36.476   21.514   7.7531   1.4582   5.7823   1.7276 1.970715 2.260767 
1 1 1  -10    1   46 o   20.635   0.6004  430.323   23.867  447.408   39.781  420.716   29.832   20.902   0.9516   20.367   0.7324 0.5354137 1.200788 
1 1 1  -10    1   47 o   19.760   0.5099  396.960   20.144  409.462   28.502  384.482   28.474   20.076   0.7099   19.444   0.7322 0.6317692 1.019820 
1 1 1  -10    1   48 o   9.0541   0.6943   84.858   12.550   90.953   17.818   78.858   17.679   9.3868   0.9491   8.7213   1.0135 0.6654987 1.388537 
1 1 1  -10    1   49 o   11.583   0.5997  138.496   13.858  128.144   19.664  148.712   19.534   11.138   0.8828   12.028   0.8120 -0.8901901 1.199461 
1 1 1  -10    1   50 o   15.198   0.5398  238.447   16.402  246.993   23.229  229.950   23.162   15.477   0.7504   14.918   0.7763 0.5592813 1.079699 
1 1 1  -10    1   51 o   7.8892   0.7530   66.647   11.857   62.170   16.789   71.101   16.747   7.6055   1.1038   8.1729   1.0246 -0.5674005 1.505984 
1 1 1  -10    1   52 o   11.200   0.6169  132.953   13.755  119.252   19.485  146.564   19.421   10.589   0.9201   11.811   0.8222 -1.221395 1.233888 
1 1 1  -10    1   53 o   7.1002   0.9172   59.843   12.462   47.165   18.300   70.806   17.018   6.1781   1.4968   8.0223   1.0607 -1.844119 1.834492 
1 1 1  -10    2    1 o   3.9802   0.7616   16.429   6.2140   15.654   8.7676   17.212   8.8084   3.8931   1.0853   4.0672   1.0689 -0.1741202 1.523285 
1 1 1  -10    2    2 o   13.035   0.4478  170.115   11.672  166.059   16.355  174.325   16.663   12.877   0.6350   13.194   0.6315 -0.3167267 0.8955698 
1 1 1  -10    2    3 o   34.418   0.5281  1187.27   36.337  1222.84   51.372  1151.66   51.405   34.935   0.7353   33.901   0.7582 1.034134 1.056128 
1 1 1  -10    2    4 o   12.743   0.4363  162.699   11.107  153.233   15.654  172.296   15.762   12.370   0.6328   13.117   0.6008 -0.7478590 0.8725793 
1 1 1  -10    2    5 o   31.303   0.4973  981.774   31.131  990.080   43.937  973.402   44.114   31.436   0.6988   31.170   0.7076 0.2666321 0.9945454 
1 1 1  -10    2    6 o   8.7512   0.4511   76.856   7.8691   69.550   11.111   84.208   11.146   8.3325   0.6667   9.1699   0.6077 -0.8374262 0.9021673 
1 1 1  -10    2    7 o   31.960   0.4915  1023.44   31.410  1043.33   44.383  1003.49   44.457   32.271   0.6877   31.648   0.7024 0.6232834 0.9829518 
1 1 1  -10    2    8 o   31.319   0.4819  982.673   30.177  954.655   42.622  1010.84   42.732   30.870   0.6903   31.767   0.6726 -0.8967857 0.9638097 
1 1 1  -10    2    9 o   54.288   0.6726  2956.39   73.025  2974.85  103.212  2937.89  103.335   54.458   0.9476   54.118   0.9547 0.3406448 1.345169 
1 1 1  -10    2   10 o   9.7926   0.4131   96.122   8.0671   87.025   11.345  105.424   11.473   9.3229   0.6085   10.262   0.5590 -0.9393053 0.8262572 
1 1 1  -10    2   11 o   51.944   0.6462  2705.83   67.129  2708.11   94.820  2703.53   95.049   51.967   0.9123   51.922   0.9153 0.4452133E-01 1.292326 
1 1 1  -10    2   12 o   36.397   0.5086  1326.76   37.019  1311.27   52.286  1342.33   52.421   36.183   0.7225   36.610   0.7159 -0.4266853 1.017142 
1 1 1  -10    2   13 o   37.309   0.5148  1393.94   38.411  1418.69   54.238  1369.05   54.403   37.642   0.7204   36.977   0.7356 0.6654167 1.029667 
1 1 1  -10    2   14 o   23.754   0.4192  564.694   19.912  547.618   28.097  581.923   28.222   23.393   0.6006   24.115   0.5852 -0.7220287 0.8384990 
1 1 1  -10    2   15 o   43.013   0.5625  1852.22   48.389  1864.11   68.373  1840.29   68.491   43.151   0.7922   42.874   0.7987 0.2770386 1.125006 
1 1 1  -10    2   16 o   83.841   1.1726  7074.19  185.266  7023.29  320.537  7099.72  227.028   83.550   1.9182   84.133   1.3492 -0.5827255 2.345219 
1 1 1  -10    2   17 o   27.009   0.5489  739.491   27.827  702.556   47.982  758.210   34.158   26.490   0.9057   27.528   0.6204 -1.038160 1.097816 
1 1 1  -10    2   18 o   52.969   0.9253  2812.84   98.024  2830.70  138.521  2794.94  138.732   53.138   1.3034   52.800   1.3137 0.3377609 1.850629 
1 1 1  -10    2   19 o   52.587   0.9247  2772.87   97.206  2664.61  137.280  2881.73  137.662   51.555   1.3314   53.619   1.2837 -2.064022 1.849468 
1 1 1  -10    2   20 o   55.954   0.9669  3135.05  108.206  3135.05  108.206   0.0000   0.0000   55.954   0.9669  ?   ?       ?      ? 
1 1 1  -10    2   21 o   98.191   1.5646  9680.59  307.250  9680.59  307.250   0.0000   0.0000   98.191   1.5646  ?   ?       ?      ? 
1 1 1  -10    2   22 f   57.205   0.9839  3283.61  112.563  3253.18  159.195  3314.04  159.181   56.939   1.3979   57.471   1.3849 -0.5319595 1.967770 
1 1 1  -10    2   23 o   51.856   0.9153  2697.11   94.929  2670.74  134.331  2723.42  134.168   51.602   1.3016   52.110   1.2874 -0.5081406 1.830698 
1 1 1  -10    2   24 o   12.300   0.6016  156.926   13.532  137.716   23.928  165.960   16.408   11.722   1.0206   12.877   0.6371 -1.154686 1.203141 
1 1 1  -10    2   25 o   77.460   1.0836  5966.29  159.253  6238.20  275.176  5829.36  195.277   78.710   1.7480   76.209   1.2812 2.501678 2.167273 
1 1 1  -10    2   26 o   52.783   0.6636  2792.63   70.039  2722.43   98.945  2863.12   99.155   52.117   0.9493   53.449   0.9276 -1.332508 1.327206 
1 1 1  -10    2   27 o   42.315   0.5734  1794.24   48.517  1746.14   68.624  1842.31   68.604   41.747   0.8219   42.883   0.7999 -1.136345 1.146899 
1 1 1  -10    2   28 o   26.798   0.4714  719.443   25.261  735.870   35.733  703.030   35.717   27.104   0.6592   26.492   0.6741 0.6127224 0.9428402 
1 1 1  -10    2   29 o   49.032   0.6337  2412.60   62.140  2456.55   87.894  2368.68   87.864   49.480   0.8882   48.584   0.9043 0.8960304 1.267493 
1 1 1  -10    2   30 o   27.110   0.4775  736.680   25.888  720.670   36.477  752.929   36.748   26.813   0.6802   27.408   0.6704 -0.5944786 0.9550354 
1 1 1  -10    2   31 o   5.4580   0.8924   31.269   9.5544   33.418   13.551   29.145   13.473   5.6472   1.2342   5.2687   1.2892 0.3785028 1.784738 
1 1 1  -10    2   32 o   8.7774   0.6239   78.159   10.838   66.433   15.530   89.294   15.134   8.1257   0.9556   9.4291   0.8025 -1.303433 1.247867 
1 1 1  -10    2   33 o   27.671   0.4855  768.028   26.867  787.635   38.199  748.835   37.794   28.021   0.6816   27.321   0.6917 0.7001591 0.9710904 
1 1 1  -10    2   34 o   20.547   0.4671  423.822   19.186  406.258   27.087  441.504   27.179   20.119   0.6732   20.976   0.6479 -0.8574409 0.9342895 
1 1 1  -10    2   35 o   17.531   0.4753  308.600   16.652  294.186   23.561  322.984   23.536   17.120   0.6881   17.942   0.6559 -0.8213959 0.9506354 
1 1 1  -10    2   36 o   8.0710   0.6705   65.988   10.759   57.948   15.255   73.943   15.175   7.5753   1.0069   8.5666   0.8857 -0.9912620 1.341028 
1 1 1  -10    2   37 o   17.190   0.4854  296.941   16.684  307.280   23.717  286.811   23.475   17.488   0.6781   16.893   0.6948 0.5944920 0.9708540 
1 1 1  -10    2   38 o   11.385   0.5572  130.551   12.677  137.104   17.966  124.053   17.890   11.671   0.7697   11.098   0.8060 0.5728312 1.114441 
1 1 1  -10    2   39 o   8.2009   0.7089   68.342   11.487   55.562   16.059   81.733   16.438   7.4042   1.0844   8.9976   0.9135 -1.593446 1.417884 
1 1 1  -10    2   40 o   38.865   0.7055  1517.68   51.378  1561.65   90.609  1496.84   62.374   39.196   1.1558   38.534   0.8093 0.6626205 1.411018 
1 1 1  -10    2   41 o   10.371   0.8148  112.716   15.169  101.816   27.831  117.322   18.093   9.9615   1.3969   10.781   0.8391 -0.8195076 1.629588 
1 1 1  -10    2   42 o   10.507   0.9812  113.748   20.600  110.550   29.444  116.814   28.832   10.354   1.4218   10.659   1.3525 -0.3046055 1.962305 
1 1 1  -10    2   43 o   12.493   0.8092  157.797   20.219  157.797   20.219   0.0000   0.0000   12.493   0.8092  ?   ?       ?      ? 
1 1 1  -10    2   44 o   5.1327   1.2076   26.439   14.844   34.285   20.621   18.001   21.385   5.6532   1.6919   4.6121   1.7234 1.041139 2.415110 
1 1 1  -10    2   45 o   25.621   0.6939  671.376   35.559  676.834   50.430  665.980   50.146   25.725   0.9802   25.517   0.9826 0.2085209 1.387894 
1 1 1  -10    2   46 o   16.953   0.6180  294.518   20.067  288.813   33.397  297.741   25.105   16.773   0.9955   17.133   0.7327 -0.3590736 1.236079 
1 1 1  -10    2   47 o   19.501   0.5117  386.641   19.959  386.599   28.245  386.682   28.208   19.500   0.7242   19.503   0.7232 -0.2550125E-02 1.023458 
1 1 1  -10    2   48 o   5.0930   1.0274   28.493   11.359   37.848   16.042   19.088   16.086   5.8435   1.3924   4.3425   1.5111 1.501036 2.054847 
1 1 1  -10    2   49 o   15.443   0.5367  244.616   16.552  230.514   23.457  258.602   23.360   14.987   0.7825   15.898   0.7346 -0.9109964 1.073356 
1 1 1  -10    2   50 o   9.2747   0.6730   90.361   12.448   99.234   17.796   81.861   17.418   9.7380   0.9137   8.8114   0.9884 0.9265804 1.346022 
1 1 1  -10    2   51 o   10.353   0.6472  112.703   13.384  105.457   18.743  120.243   19.120   10.001   0.9370   10.705   0.8931 -0.7034388 1.294448 
1 1 1  -10    2   52 o   12.714   0.5750  169.720   14.621  167.204   20.628  172.260   20.726   12.617   0.8175   12.812   0.8088 -0.1958237 1.150007 
1 1 1  -10    2   53 o   4.2204   1.1498   17.272   12.623   29.841   23.674   12.279   14.921   4.8394   1.8123   3.6013   1.4154 1.238105 2.299539 
1 1 1  -10    3    1 o   49.082   0.6535  2417.12   64.140  2461.99   90.562  2371.96   90.854   49.541   0.9140   48.623   0.9343 0.9176826 1.307002 
1 1 1  -10    3    2 o   46.684   0.6288  2185.76   58.708  2174.16   82.733  2197.53   83.321   46.559   0.8885   46.808   0.8900 -0.2493935 1.257589 
1 1 1  -10    3    3 o   34.571   0.5294  1198.19   36.588  1239.72   51.671  1156.43   51.815   35.174   0.7345   33.969   0.7627 1.204906 1.058868 
1 1 1  -10    3    4 o   50.551   0.6554  2564.25   66.239  2487.83   93.627  2640.83   93.725   49.794   0.9401   51.307   0.9134 -1.513138 1.310766 
1 1 1  -10    3    5 o   27.611   0.4718  763.685   26.051  768.156   36.727  759.158   36.957   27.692   0.6631   27.529   0.6712 0.1632519 0.9435684 
1 1 1  -10    3    6 o   36.283   0.5282  1319.40   38.327  1290.41   54.125  1348.55   54.281   35.883   0.7542   36.684   0.7398 -0.8010483 1.056490 
1 1 1  -10    3    7 o   61.343   0.7442  3778.59   91.299  3728.01  129.036  3829.29  129.195   60.930   1.0589   61.755   1.0460 -0.8251724 1.488430 
1 1 1  -10    3    8 o   20.592   0.4184  424.575   17.231  429.259   24.361  419.885   24.377   20.706   0.5883   20.478   0.5952 0.2276249 0.8368365 
1 1 1  -10    3    9 o   50.101   0.6336  2517.09   63.475  2464.82   89.652  2569.62   89.883   49.579   0.9041   50.624   0.8877 -1.045540 1.267110 
1 1 1  -10    3   10 o   76.836   0.8887  5935.52  136.565  5904.05  192.983  5967.10  193.282   76.631   1.2592   77.041   1.2544 -0.4096680 1.777370 
1 1 1  -10    3   11 o   79.347   0.9130  6330.38  144.868  6228.32  204.715  6432.76  205.035   78.703   1.3005   79.991   1.2816 -1.287552 1.825911 
1 1 1  -10    3   12 o   65.881   0.7763  4354.46  102.288  4328.11  144.512  4380.91  144.803   65.680   1.1001   66.081   1.0956 -0.4002686 1.552643 
1 1 1  -10    3   13 o   74.766   0.8631  5608.74  129.041  5505.76  182.344  5712.05  182.639   74.076   1.2308   75.455   1.2102 -1.379204 1.726130 
1 1 1  -10    3   14 o   95.343   1.0719  9129.61  204.403  9143.54  288.968  9115.66  289.171   95.416   1.5143   95.270   1.5176 0.1465530 2.143878 
1 1 1  -10    3   15 o   20.889   0.4092  436.806   17.085  451.235   24.112  422.256   24.213   21.236   0.5677   20.543   0.5893 0.6936913 0.8183008 
1 1 1  -10    3   16 o   41.680   0.6808  1754.03   53.391  1697.64   92.083  1782.58   65.531   41.161   1.1186   42.200   0.7764 -1.039326 1.361635 
1 1 1  -10    3   17 o   16.167   0.4928  258.655   15.145  270.797   26.081  252.477   18.603   16.448   0.7928   15.886   0.5855 0.5627613 0.9856007 
1 1 1  -10    3   18 o   16.112   0.4995  256.124   15.253  271.105   26.493  248.697   18.654   16.457   0.8049   15.766   0.5916 0.6913309 0.9989239 
1 1 1  -10    3   19 o   30.584   0.6727  936.510   41.136  910.085   57.922  963.403   58.432   30.148   0.9606   31.019   0.9419 -0.8713245 1.345328 
1 1 1  -10    3   20 o   66.818   1.1133  4472.93  148.781  4472.93  148.781   0.0000   0.0000   66.818   1.1133  ?   ?       ?      ? 
1 1 1  -10    3   21 o   60.073   1.0227  3615.16  122.871  3615.16  122.871   0.0000   0.0000   60.073   1.0227  ?   ?       ?      ? 
1 1 1  -10    3   22 o   59.128   1.4284  3508.54  168.918  3508.54  168.918   0.0000   0.0000   59.128   1.4284  ?   ?       ?      ? 
1 1 1  -10    3   23 o   32.534   0.5988  1053.39   36.873  1079.69   63.755  1040.16   45.199   32.831   0.9710   32.237   0.7010 0.5933723 1.197595 
1 1 1  -10    3   24 o   43.363   0.6991  1870.44   57.466  1927.44   99.166  1841.63   70.513   43.842   1.1309   42.883   0.8222 0.9592247 1.398200 
1 1 1  -10    3   25 o   41.672   0.7032  1765.95   55.018  1665.35   94.596  1817.38   67.633   40.745   1.1608   42.600   0.7938 -1.854584 1.406305 
1 1 1  -10    3   26 f   26.990   0.4689  729.420   25.307  739.837   35.612  718.792   35.970   27.185   0.6550   26.795   0.6712 0.3901730 0.9378341 
1 1 1  -10    3   27 o   43.583   0.5847  1903.74   50.951  1842.21   71.936  1965.69   72.174   42.875   0.8389   44.292   0.8148 -1.416306 1.169440 
1 1 1  -10    3   28 o   50.980   0.6491  2607.52   66.182  2590.70   93.613  2624.34   93.579   50.815   0.9211   51.145   0.9148 -0.3299942 1.298225 
1 1 1  -10    3   29 o   32.819   0.5069  1079.65   33.268  1058.24   47.050  1101.05   47.045   32.493   0.7240   33.145   0.7097 -0.6522331 1.013819 
1 1 1  -10    3   30 o   62.774   0.7591  3964.80   95.303  3938.08  134.776  3991.53  134.781   62.562   1.0771   62.987   1.0699 -0.4257431 1.518204 
1 1 1  -10    3   31 o   22.569   0.4648  510.672   20.978  513.472   29.773  507.911   29.562   22.630   0.6578   22.507   0.6567 0.1227760 0.9295152 
1 1 1  -10    3   32 o   7.4976   0.6947   57.217   10.204   71.045   14.524   43.740   14.338   8.4077   0.8637   6.5874   1.0883 1.820350 1.389425 
1 1 1  -10    3   33 o   20.479   0.4647  420.780   19.021  404.664   26.910  436.869   26.888   20.085   0.6699   20.872   0.6441 -0.7863712 0.9293395 
1 1 1  -10    3   34 o   26.832   0.4844  722.752   25.994  716.495   36.721  729.037   36.801   26.715   0.6873   26.948   0.6828 -0.2334957 0.9688001 
1 1 1  -10    3   35 o   19.104   0.4722  366.288   18.036  360.633   25.633  371.833   25.382   18.957   0.6761   19.251   0.6593 -0.2937813 0.9443185 
1 1 1  -10    3   36 o   26.935   0.4875  728.931   26.262  733.052   37.167  724.823   37.112   27.012   0.6880   26.859   0.6909 0.1525688 0.9749915 
1 1 1  -10    3   37 o   6.1157   0.8535   39.189   10.185   29.783   14.441   48.500   14.368   5.3062   1.3557   6.9252   1.0373 -1.619050 1.707077 
1 1 1  -10    3   38 o   7.9387   0.6930   63.829   10.958   70.772   15.547   56.975   15.447   8.3729   0.9284   7.5044   1.0292 0.8684583 1.386075 
1 1 1  -10    3   39 o   9.3169   0.6337   87.708   11.778   95.383   16.726   80.160   16.588   9.7250   0.8600   8.9088   0.9310 0.8161907 1.267386 
1 1 1  -10    3   40 o   11.897   0.7235  143.035   15.787  144.283   28.801  142.499   18.875   11.903   1.2098   11.890   0.7937 0.1254082E-01 1.446947 
1 1 1  -10    3   41 o   17.337   0.6223  293.607   20.128  331.714   36.549  277.018   24.114   18.089   1.0102   16.585   0.7270 1.504259 1.244624 
1 1 1  -10    3   42 o   8.7010   1.6564   81.235   27.772   81.235   27.772   0.0000   0.0000   8.7010   1.6564  ?   ?       ?      ? 
1 1 1  -10    3   43 o   12.277   0.8160  152.423   20.035  152.423   20.035   0.0000   0.0000   12.277   0.8160  ?   ?       ?      ? 
1 1 1  -10    3   44 o   12.587   0.8154  160.492   20.526  160.492   20.526   0.0000   0.0000   12.587   0.8154  ?   ?       ?      ? 
1 1 1  -10    3   45 o   7.5262   0.9386   58.096   13.415   67.477   22.294   52.771   16.796   7.9052   1.4640   7.1472   1.1750 0.7580028 1.877181 
1 1 1  -10    3   46 o   7.2505   0.9729   55.879   13.349   57.392   21.965   54.993   16.809   7.2162   1.5668   7.2848   1.1537 -0.6862831E-01 1.945763 
1 1 1  -10    3   47 o   7.6841   0.7816   61.559   11.962   56.007   17.066   66.922   16.772   7.3264   1.1647   8.0418   1.0428 -0.7153950 1.563292 
1 1 1  -10    3   48 o   4.5382   0.9051   18.605   10.786  -4.9442   15.291   41.924   15.216   2.8802   1.2894   6.1962   1.2705 -3.316050 1.810196 
1 1 1  -10    3   49 o   10.958   0.7569  132.449   15.388  105.208   25.400  148.242   19.341   9.9086   1.2817   12.007   0.8054 -2.098399 1.513777 
1 1 1  -10    3   50 o   10.970   0.7681  135.928   15.485  103.576   25.524  154.772   19.480   9.7162   1.3134   12.224   0.7968 -2.507936 1.536222 
1 1 1  -10    3   51 o   12.216   0.6974  161.553   16.188  146.365   26.642  170.441   20.381   11.629   1.1455   12.803   0.7959 -1.174400 1.394861 
1 1 1  -10    3   52 o   8.0897   0.9514   79.711   13.852   58.087   22.325   93.247   17.664   6.8353   1.6515   9.3441   0.9452 -2.508816 1.902882 
1 1 1  -10    3   53 o   3.5812   1.0733   4.4605   12.198   21.333   23.022  -2.1248   14.383   4.3760   1.7459   2.7865   1.2488 1.589447 2.146550 
1 1 1  -10    4    1 f   29.774   0.5062  888.220   30.143  875.897   42.507  900.684   42.751   29.566   0.7188   29.982   0.7129 -0.4159164 1.012429 
1 1 1  -10    4    2 o   16.014   0.4461  257.815   14.227  279.953   19.905  234.695   20.342   16.720   0.5952   15.307   0.6645 1.413640 0.8921057 
1 1 1  -10    4    3 o   17.324   0.4410  300.997   15.253  319.160   21.486  282.546   21.656   17.853   0.6018   16.796   0.6447 1.056950 0.8819101 
1 1 1  -10    4    4 o   38.403   0.5544  1479.61   42.526  1565.92   60.129  1393.22   60.154   39.528   0.7606   37.279   0.8068 2.248478 1.108803 
1 1 1  -10    4    5 o   7.4466   0.4875   55.497   7.2504   51.559   10.093   59.695   10.422   7.1737   0.7035   7.7196   0.6750 -0.5458994 0.9749771 
1 1 1  -10    4    6 o   18.918   0.4260  358.511   16.096  335.413   22.643  382.110   22.887   18.301   0.6186   19.535   0.5858 -1.233892 0.8519499 
1 1 1  -10    4    7 o   53.578   0.6716  2879.72   71.967  2848.62  101.682  2910.93  101.872   53.287   0.9541   53.869   0.9456 -0.5812302 1.343273 
1 1 1  -10    4    8 o   38.564   0.5383  1490.38   41.501  1432.73   58.555  1548.58   58.829   37.813   0.7743   39.315   0.7482 -1.501705 1.076691 
1 1 1  -10    4    9 o   18.990   0.4085  361.090   15.515  366.376   21.888  355.753   21.995   19.130   0.5721   18.851   0.5834 0.2798195 0.8170897 
1 1 1  -10    4   10 f   33.510   0.4914  1124.96   32.911  1071.50   46.358  1179.28   46.732   32.706   0.7087   34.314   0.6809 -1.607727 0.9828272 
1 1 1  -10    4   11 o   44.873   0.5830  2017.95   52.314  2050.49   73.803  1985.09   74.163   45.238   0.8157   44.508   0.8331 0.7291412 1.165992 
1 1 1  -10    4   12 o   10.927   0.4036  119.412   8.7897  106.451   12.223  133.292   12.649   10.313   0.5926   11.541   0.5480 -1.227901 0.8071403 
1 1 1  -10    4   13 o   52.393   0.6471  2749.84   67.802  2776.30   95.707  2723.18   96.068   52.646   0.9090   52.139   0.9213 0.5073357 1.294196 
1 1 1  -10    4   14 o   38.014   0.5208  1446.50   39.598  1450.81   55.857  1442.14   56.144   38.071   0.7336   37.957   0.7396 0.1141624 1.041695 
1 1 1  -10    4   15 o   65.761   0.9537  4361.01  118.084  4268.73  203.959  4407.53  144.825   65.200   1.5641   66.322   1.0918 -1.122078 1.907492 
1 1 1  -10    4   16 o   69.173   0.9847  4783.76  128.742  4846.32  222.560  4752.29  157.827   69.478   1.6017   68.867   1.1459 0.6109695 1.969354 
1 1 1  -10    4   17 o   9.9212   0.5329   95.790   10.250  109.342   17.142   88.247   12.789   10.452   0.8201   9.3908   0.6809 1.060691 1.065892 
1 1 1  -10    4   18 o   20.855   0.5196  440.190   20.356  420.700   35.097  450.070   24.989   20.500   0.8560   21.209   0.5891 -0.7094841 1.039137 
1 1 1  -10    4   19 o   57.893   0.9902  3356.23  114.648  3356.23  114.648   0.0000   0.0000   57.893   0.9902  ?   ?       ?      ? 
1 1 1  -10    4   20 o   32.786   0.6880  1075.73   45.116  1075.73   45.116   0.0000   0.0000   32.786   0.6880  ?   ?       ?      ? 
1 1 1  -10    4   21 o   27.349   0.6468  748.492   35.377  748.492   35.377   0.0000   0.0000   27.349   0.6468  ?   ?       ?      ? 
1 1 1  -10    4   22 f   16.559   0.6133  274.387   20.310  274.387   20.310   0.0000   0.0000   16.559   0.6133  ?   ?       ?      ? 
1 1 1  -10    4   23 o   38.899   0.6645  1524.91   48.682  1488.21   83.981  1543.48   59.745   38.533   1.0897   39.265   0.7608 -0.7320366 1.329015 
1 1 1  -10    4   24 o   33.459   0.6127  1117.78   38.780  1132.18   66.927  1110.50   47.582   33.612   0.9956   33.306   0.7143 0.3060303 1.225338 
1 1 1  -10    4   25 o   62.347   0.9217  3918.75  108.320  3855.62  186.886  3950.69  132.924   61.924   1.5090   62.770   1.0588 -0.8457336 1.843406 
1 1 1  -10    4   26 o   23.931   0.4585  573.031   21.931  546.222   30.684  601.031   31.358   23.358   0.6568   24.503   0.6399 -1.144600 0.9169855 
1 1 1  -10    4   27 o   23.794   0.4587  566.849   21.824  551.553   30.672  582.534   31.059   23.469   0.6535   24.119   0.6439 -0.6505966 0.9173809 
1 1 1  -10    4   28 o   32.233   0.5024  1041.20   32.376  1071.39   45.832  1011.14   45.740   32.700   0.7008   31.766   0.7200 0.9344769 1.004715 
1 1 1  -10    4   29 o   14.800   0.4793  219.487   14.180  209.174   19.912  230.100   20.199   14.447   0.6891   15.154   0.6665 -0.7065029 0.9586924 
1 1 1  -10    4   30 f   16.334   0.4700  267.384   15.351  276.479   21.881  258.569   21.541   16.608   0.6588   16.060   0.6706 0.5476227 0.9400541 
1 1 1  -10    4   31 o   20.646   0.4644  427.866   19.142  399.791   27.075  455.926   27.068   19.966   0.6780   21.326   0.6346 -1.359495 0.9287015 
1 1 1  -10    4   32 o   19.050   0.4644  363.982   17.690  368.310   24.950  359.606   25.086   19.164   0.6510   18.936   0.6624 0.2287674 0.9287094 
1 1 1  -10    4   33 o   8.2219   0.6583   68.441   10.741   59.167   15.291   77.475   15.091   7.6649   0.9974   8.7789   0.8595 -1.114051 1.316696 
1 1 1  -10    4   34 o   10.896   0.5543  119.441   12.032  106.186   16.846  133.242   17.190   10.276   0.8197   11.516   0.7463 -1.240449 1.108581 
1 1 1  -10    4   35 o   18.037   0.4744  326.451   17.113  328.748   24.359  324.213   24.047   18.099   0.6729   17.974   0.6689 0.1248760 0.9488338 
1 1 1  -10    4   36 o   21.636   0.4741  470.234   20.513  472.660   29.145  467.852   28.877   21.692   0.6718   21.581   0.6690 0.1102009 0.9481132 
1 1 1  -10    4   37 f   4.0708   0.9400   15.261   9.5307   4.5012   13.979   24.609   13.028   3.3047   1.3454   4.8369   1.3131 -1.532174 1.879965 
1 1 1  -10    4   38 o   11.444   0.5675  132.417   12.868  110.801   18.043  154.792   18.357   10.483   0.8606   12.404   0.7400 -1.920712 1.134940 
1 1 1  -10    4   39 o   6.2651   0.9964   49.978   12.732   11.394   23.286   66.432   15.206   4.4209   1.7584   8.1093   0.9376 -3.688454 1.992728 
1 1 1  -10    4   40 o   9.2044   0.8127   82.200   13.925   97.064   25.592   75.948   16.597   9.7448   1.3131   8.6639   0.9578 1.080890 1.625333 
1 1 1  -10    4   41 o   17.897   0.6491  330.639   21.296  306.836   38.046  341.500   25.699   17.375   1.0948   18.419   0.6976 -1.043478 1.298214 
1 1 1  -10    4   42 o   27.305   0.7215  751.636   39.402  751.636   39.402   0.0000   0.0000   27.305   0.7215  ?   ?       ?      ? 
1 1 1  -10    4   43 o   6.6500   1.6418   48.024   21.705   48.024   21.705   0.0000   0.0000   6.6500   1.6418  ?   ?       ?      ? 
1 1 1  -10    4   44 o   20.788   0.9644  440.237   40.096  440.237   40.096   0.0000   0.0000   20.788   0.9644  ?   ?       ?      ? 
1 1 1  -10    4   45 o   14.778   0.6444  225.109   18.133  214.893   30.338  230.788   22.617   14.467   1.0485   15.089   0.7495 -0.6220188 1.288851 
1 1 1  -10    4   46 o   16.653   0.6095  282.939   19.649  283.603   32.074  282.539   24.859   16.626   0.9646   16.680   0.7452 -0.5420494E-01 1.218910 
1 1 1  -10    4   47 o   22.349   0.6088  514.869   25.921  499.649   43.498  523.249   32.279   22.008   0.9882   22.690   0.7113 -0.6818600 1.217613 
1 1 1  -10    4   48 o   13.494   0.6576  187.299   17.148  190.574   28.204  185.379   21.598   13.534   1.0420   13.455   0.8026 0.7897377E-01 1.315252 
1 1 1  -10    4   49 o   5.2676   1.1217   30.433   12.563   38.148   20.255   25.610   16.016   5.7384   1.6663   4.7969   1.5019 0.9415197 2.243327 
1 1 1  -10    4   50 o   3.8953   1.0635   13.685   11.663   9.3455   19.276   16.191   14.648   3.8069   1.5683   3.9836   1.4367 -0.1766129 2.126903 
1 1 1  -10    4   51 o   15.739   0.5408  256.982   17.024  259.955   24.168  254.053   23.982   15.830   0.7634   15.647   0.7664 0.1829243 1.081679 
1 1 1  -10    4   52 o   3.4328   0.9968   8.1590   11.006   5.3658   16.427   10.434   14.826   3.3412   1.4168   3.5244   1.4027 -0.1832333 1.993672 
1 1 1  -10    4   53 o   3.7467   1.0290   13.718   11.011   18.157   16.667   10.279   14.667   4.0367   1.5189   3.4566   1.3885 0.5801170 2.057914 
1 1 1  -10    5    1 o   16.789   0.4543  283.113   15.206  305.508   21.340  260.015   21.672   17.466   0.6109   16.111   0.6726 1.355265 0.9085875 
1 1 1  -10    5    2 o   22.738   0.4625  518.238   21.014  538.560   29.574  497.518   29.863   23.189   0.6377   22.286   0.6700 0.9028683 0.9249468 
1 1 1  -10    5    3 o   5.3940   0.6072   29.178   6.5497   29.598   9.2569   28.757   9.2685   5.4330   0.8519   5.3550   0.8654 0.7798052E-01 1.214367 
1 1 1  -10    5    4 o   20.422   0.4429  417.967   18.073  437.158   25.497  398.591   25.620   20.894   0.6102   19.950   0.6421 0.9443893 0.8857945 
1 1 1  -10    5    5 o   19.853   0.4344  394.664   17.246  389.724   24.307  399.672   24.473   19.728   0.6160   19.978   0.6125 -0.2503357 0.8687118 
1 1 1  -10    5    6 o   46.621   0.6145  2179.49   57.285  2216.51   80.868  2142.19   81.158   47.020   0.8599   46.223   0.8779 0.7974892 1.228901 
1 1 1  -10    5    7 o   36.887   0.5301  1363.77   39.078  1296.15   55.132  1432.05   55.399   35.966   0.7664   37.808   0.7326 -1.841785 1.060272 
1 1 1  -10    5    8 o   62.531   0.7530  3925.14   94.176  3929.29  133.039  3920.97  133.332   62.565   1.0632   62.498   1.0667 0.6706238E-01 1.506076 
1 1 1  -10    5    9 o   10.853   0.4136  117.882   8.9715  112.064   12.574  123.915   12.805   10.580   0.5942   11.126   0.5755 -0.5457935 0.8272091 
1 1 1  -10    5   10 o   19.765   0.4084  391.221   16.138  398.975   22.650  383.227   22.999   19.965   0.5673   19.566   0.5877 0.3986988 0.8168296 
1 1 1  -10    5   11 o   12.551   0.3970  157.709   9.9549  159.233   13.808  156.060   14.365   12.614   0.5473   12.487   0.5752 0.1268196 0.7939953 
1 1 1  -10    5   12 o   54.441   0.6671  2969.48   72.632  2935.38  102.463  3003.92  102.974   54.127   0.9465   54.756   0.9403 -0.6290321 1.334181 
1 1 1  -10    5   13 o   25.216   0.4291  636.211   21.638  622.015   30.417  650.755   30.788   24.932   0.6100   25.501   0.6037 -0.5696449 0.8582091 
1 1 1  -10    5   14 o   50.759   0.6321  2580.05   64.167  2583.72   90.535  2576.36   90.959   50.795   0.8912   50.722   0.8966 0.7279968E-01 1.264182 
1 1 1  -10    5   15 o   79.185   1.1056  6268.08  165.569  6378.92  286.197  6212.32  202.985   79.659   1.7964   78.712   1.2894 0.9472427 2.211250 
1 1 1  -10    5   16 o   24.755   0.5228  612.331   24.553  616.297   42.067  610.282   30.238   24.812   0.8477   24.697   0.6122 0.1150894 1.045640 
1 1 1  -10    5   17 o   39.311   0.6548  1552.73   48.578  1530.89   83.687  1563.84   59.658   39.093   1.0703   39.529   0.7546 -0.4352837 1.309613 
1 1 1  -10    5   18 o   43.413   0.7003  1895.19   57.318  1863.76   98.871  1911.11   70.345   43.131   1.1462   43.696   0.8049 -0.5652084 1.400579 
1 1 1  -10    5   19 o   33.108   0.6021  1105.93   37.496  1123.32   45.999  1071.49   64.732   33.505   0.6865   32.711   0.9895 0.7939873 1.204267 
1 1 1  -10    5   20 o   37.326   0.7370  1394.49   55.020  1394.49   55.020   0.0000   0.0000   37.326   0.7370  ?   ?       ?      ? 
1 1 1  -10    5   21 o   79.892   1.2997  6401.56  207.671  6401.56  207.671   0.0000   0.0000   79.892   1.2997  ?   ?       ?      ? 
1 1 1  -10    5   22 o   39.431   0.6822  1578.09   50.170  1616.80   61.215  1498.89   87.560   40.189   0.7616   38.672   1.1321 1.516796 1.364405 
1 1 1  -10    5   23 o   42.296   0.6898  1786.17   55.212  1811.93   95.245  1773.13   67.759   42.512   1.1202   42.081   0.8051 0.4313202 1.379520 
1 1 1  -10    5   24 o   18.141   0.5410  325.042   18.725  344.306   32.071  315.078   23.064   18.540   0.8649   17.742   0.6500 0.7980022 1.081911 
1 1 1  -10    5   25 o   15.962   0.5506  251.111   16.772  268.519   28.777  242.155   20.640   16.371   0.8789   15.553   0.6635 0.8179474 1.101266 
1 1 1  -10    5   26 o   23.355   0.5502  543.048   24.435  556.834   41.840  535.913   30.102   23.573   0.8875   23.137   0.6505 0.4358711 1.100348 
1 1 1  -10    5   27 o   9.0341   0.5669   81.322   10.191   70.509   13.888   93.936   15.000   8.3866   0.8280   9.6816   0.7747 -1.294987 1.133853 
1 1 1  -10    5   28 o   47.416   0.6198  2256.56   58.720  2142.78   82.955  2370.82   83.131   46.214   0.8975   48.619   0.8549 -2.404327 1.239526 
1 1 1  -10    5   29 f   16.438   0.4703  271.000   15.445  256.989   21.864  284.954   21.820   16.013   0.6827   16.864   0.6469 -0.8506927 0.9405355 
1 1 1  -10    5   30 o   20.505   0.4598  421.457   18.856  420.270   26.599  422.656   26.734   20.476   0.6495   20.534   0.6510 -0.5792236E-01 0.9195983 
1 1 1  -10    5   31 o   39.399   0.5573  1558.56   43.913  1545.11   62.132  1571.98   62.074   39.228   0.7919   39.570   0.7844 -0.3411102 1.114615 
1 1 1  -10    5   32 o   4.6095   0.9080   21.698   9.1299   12.171   12.924   31.188   12.899   3.7661   1.3505   5.4529   1.2140 -1.686785 1.815937 
1 1 1  -10    5   33 f   32.144   0.5097  1037.26   32.767  1049.76   46.410  1024.84   46.269   32.338   0.7176   31.950   0.7241 0.3873062 1.019426 
1 1 1  -10    5   34 o   13.234   0.5113  176.145   13.498  191.432   19.148  161.047   19.030   13.808   0.6934   12.661   0.7515 1.147578 1.022527 
1 1 1  -10    5   35 o   3.3681   0.9291   6.9712   9.0759   4.8585   12.975   8.9952   12.700   3.2366   1.3039   3.4997   1.3238 -0.2630708 1.858115 
1 1 1  -10    5   36 o   28.598   0.4937  821.880   28.237  815.931   39.957  827.815   39.908   28.494   0.7012   28.702   0.6952 -0.2079487 0.9873943 
1 1 1  -10    5   37 o   23.156   0.4791  538.886   22.178  558.343   31.480  519.710   31.252   23.573   0.6677   22.739   0.6872 0.8333530 0.9581476 
1 1 1  -10    5   38 o   20.837   0.4825  436.481   20.099  452.246   28.519  420.925   28.329   21.213   0.6722   20.462   0.6923 0.7508469 0.9649315 
1 1 1  -10    5   39 o   15.275   0.6377  232.819   18.021  242.754   32.654  228.469   21.609   15.480   1.0547   15.070   0.7170 0.4102755 1.275321 
1 1 1  -10    5   40 o   15.975   0.6410  251.974   18.895  273.500   34.717  242.914   22.523   16.418   1.0573   15.532   0.7250 0.8858061 1.282006 
1 1 1  -10    5   41 o   3.5793   1.0181   4.8607   12.032 -22.8027   23.228   15.007   14.067   3.1246   1.4664   4.0341   1.4126 -0.9095302 2.036110 
1 1 1  -10    5   42 o   4.3736   1.0789   18.077   11.711   22.038   15.077   12.050   18.595   4.6328   1.4583   4.1144   1.5904 0.5183730 2.157821 
1 1 1  -10    5   43 o   19.418   0.9610  383.195   37.321  383.195   37.321   0.0000   0.0000   19.418   0.9610  ?   ?       ?      ? 
1 1 1  -10    5   44 o   9.8597   1.2448  100.384   24.546  100.384   24.546   0.0000   0.0000   9.8597   1.2448  ?   ?       ?      ? 
1 1 1  -10    5   45 o   21.196   0.6078  460.499   24.581  447.181   41.154  467.885   30.649   20.897   0.9847   21.495   0.7129 -0.5988522 1.215699 
1 1 1  -10    5   46 o   16.701   0.6204  286.119   19.772  281.817   33.198  288.484   24.615   16.547   1.0031   16.855   0.7302 -0.3074551 1.240725 
1 1 1  -10    5   47 o   8.9248   0.8046   77.839   13.901  110.349   23.189   59.602   17.368   10.292   1.1266   7.5577   1.1490 2.734159 1.609184 
1 1 1  -10    5   48 o   6.0114   0.9182   39.862   11.336   61.278   16.250   19.562   15.822   7.6651   1.0600   4.3577   1.4997 3.307384 1.836478 
1 1 1  -10    5   49 o   10.397   0.6433  112.361   13.362  106.931   18.954  117.725   18.839   10.137   0.9349   10.658   0.8838 -0.5215158 1.286534 
1 1 1  -10    5   50 o   12.670   0.5734  166.630   14.525  163.300   20.641  169.896   20.442   12.537   0.8232   12.802   0.7984 -0.2649736 1.146772 
1 1 1  -10    5   51 o   7.1606   0.8329   56.835   11.566   50.089   16.489   63.368   16.227   6.6390   1.2883   7.6822   1.0562 -1.043161 1.665878 
1 1 1  -10    5   52 o   4.9488   0.9726   29.751   11.243   11.262   16.874   44.514   15.078   3.6803   1.4854   6.2173   1.2558 -2.537021 1.945130 
1 1 1  -10    5   53 o   11.077   0.6432  131.216   14.178  150.788   20.884  114.482   19.310   11.864   0.8802   10.291   0.9382 1.573008 1.286436 
1 1 1  -10    6    1 o   24.317   0.4767  592.784   23.162  615.729   32.555  569.265   32.961   24.795   0.6565   23.840   0.6913 0.9558220 0.9533470 
1 1 1  -10    6    2 o   29.383   0.4982  864.823   29.277  863.736   41.250  865.927   41.561   29.364   0.7024   29.401   0.7068 -0.3690720E-01 0.9964367 
1 1 1  -10    6    3 o   26.195   0.4767  687.795   24.957  714.716   35.132  660.372   35.459   26.714   0.6576   25.677   0.6905 1.037651 0.9534944 
1 1 1  -10    6    4 f   18.322   0.4379  336.164   16.039  321.579   22.577  351.025   22.790   17.921   0.6299   18.724   0.6086 -0.8033447 0.8758975 
1 1 1  -10    6    5 f   5.8494   0.5534   34.315   6.4681   35.832   9.1125   32.775   9.1824   5.9801   0.7619   5.7187   0.8028 0.2614055 1.106815 
1 1 1  -10    6    6 o   12.580   0.4232  158.530   10.642  163.634   14.997  153.353   15.105   12.785   0.5865   12.376   0.6103 0.4087420 0.8464233 
1 1 1  -10    6    7 o   32.575   0.4968  1062.80   32.362  1047.28   45.550  1078.61   45.987   32.334   0.7044   32.815   0.7007 -0.4803391 0.9935306 
1 1 1  -10    6    8 o   29.029   0.4677  843.954   27.140  810.499   38.204  878.039   38.562   28.448   0.6715   29.611   0.6511 -1.162910 0.9353418 
1 1 1  -10    6    9 o   22.307   0.4248  498.153   18.949  498.240   26.551  498.063   27.052   22.309   0.5951   22.305   0.6064 0.4436493E-02 0.8496212 
1 1 1  -10    6   10 o   21.674   0.4165  470.093   18.055  463.712   25.312  476.701   25.760   21.524   0.5880   21.824   0.5902 -0.2992992 0.8330886 
1 1 1  -10    6   11 o   35.048   0.5007  1229.92   35.095  1243.35   49.365  1216.19   49.903   35.242   0.7004   34.854   0.7159 0.3878479 1.001492 
1 1 1  -10    6   12 o   24.955   0.4302  623.608   21.456  640.787   30.082  605.819   30.612   25.305   0.5944   24.604   0.6221 0.7009392 0.8603958 
1 1 1  -10    6   13 o   25.312   0.4301  641.160   21.769  643.427   30.582  638.832   30.994   25.358   0.6030   25.267   0.6133 0.9098816E-01 0.8601060 
1 1 1  -10    6   14 o   22.899   0.5079  526.398   22.100  519.710   37.548  529.944   27.337   22.784   0.8240   23.014   0.5939 -0.2295094 1.015738 
1 1 1  -10    6   15 o   11.021   0.5000  119.526   10.636  129.106   17.810  114.215   13.261   11.357   0.7841   10.684   0.6206 0.6731367 0.9999755 
1 1 1  -10    6   16 o   90.853   1.2619  8315.93  216.014  8223.07  373.475  8362.62  264.801   90.399   2.0657   91.307   1.4501 -0.9077377 2.523845 
1 1 1  -10    6   17 o   51.784   0.7974  2715.32   77.582  2601.50  133.806  2772.97   95.222   50.941   1.3134   52.628   0.9047 -1.686813 1.594783 
1 1 1  -10    6   18 o   47.118   0.7486  2250.04   66.060  2301.30   80.870  2147.23  114.524   47.948   0.8433   46.289   1.2371 1.659378 1.497160 
1 1 1  -10    6   19 o   41.956   0.6826  1763.73   54.036  1765.55   66.245  1760.10   93.411   41.998   0.7887   41.913   1.1143 0.8491898E-01 1.365190 
1 1 1  -10    6   20 o   71.845   1.1839  5174.04  170.118  5174.04  170.118   0.0000   0.0000   71.845   1.1839  ?   ?       ?      ? 
1 1 1  -10    6   21 o   46.996   0.8584  2211.47   80.685  2211.47   80.685   0.0000   0.0000   46.996   0.8584  ?   ?       ?      ? 
1 1 1  -10    6   22 o   58.926   0.8806  3475.16   97.710  3461.31  119.413  3503.21  169.974   58.777   1.0158   59.076   1.4386 -0.2984695 1.761102 
1 1 1  -10    6   23 o   11.981   0.6028  148.114   13.349  155.990   16.297  132.056   23.271   12.484   0.6527   11.479   1.0137 1.004997 1.205636 
1 1 1  -10    6   24 o   32.692   0.6188  1089.04   37.982  1015.96   65.111  1126.73   46.763   31.836   1.0226   33.548   0.6970 -1.712395 1.237534 
1 1 1  -10    6   25 o   76.887   1.0886  5933.70  158.169  5989.88  273.235  5905.39  193.973   77.084   1.7723   76.689   1.2647 0.3949432 2.177267 
1 1 1  -10    6   26 o   27.819   0.5827  783.603   30.546  750.657   52.378  800.583   37.603   27.362   0.9571   28.276   0.6649 -0.9146366 1.165429 
1 1 1  -10    6   27 o   68.018   0.8090  4650.75  110.018  4503.39  155.543  4798.29  155.633   66.934   1.1619   69.101   1.1261 -2.167648 1.618088 
1 1 1  -10    6   28 o   14.372   0.4669  206.300   13.399  192.028   18.404  222.401   19.547   13.844   0.6647   14.899   0.6560 -1.055089 0.9338412 
1 1 1  -10    6   29 o   31.471   0.5005  993.316   31.489  960.032   44.579  1026.46   44.486   30.943   0.7203   31.999   0.6951 -1.055563 1.001038 
1 1 1  -10    6   30 o   24.928   0.4695  623.055   23.406  616.075   33.132  630.009   33.071   24.788   0.6683   25.068   0.6596 -0.2796097 0.9390050 
1 1 1  -10    6   31 o   28.316   0.4823  804.309   27.313  812.630   38.683  796.036   38.569   28.463   0.6795   28.170   0.6846 0.2927494 0.9645873 
1 1 1  -10    6   32 o   33.497   0.5168  1126.14   34.618  1104.87   48.992  1147.35   48.921   33.180   0.7383   33.814   0.7234 -0.6341476 1.033609 
1 1 1  -10    6   33 o   13.029   0.5081  170.508   13.237  166.935   18.806  174.018   18.636   12.893   0.7293   13.166   0.7077 -0.2722826 1.016263 
1 1 1  -10    6   34 o   9.8304   0.5853   97.151   11.505  100.591   16.383   93.804   16.160   10.003   0.8189   9.6582   0.8366 0.3444567 1.170673 
1 1 1  -10    6   35 o   13.470   0.5061  182.429   13.603  167.372   19.137  197.806   19.340   12.905   0.7415   14.034   0.6890 -1.129040 1.012171 
1 1 1  -10    6   36 o   21.174   0.4706  450.367   19.930  443.826   28.139  456.951   28.231   21.019   0.6694   21.329   0.6618 -0.3096123 0.9412963 
1 1 1  -10    6   37 o   36.464   0.5459  1338.28   39.809  1338.03   56.465  1338.52   56.133   36.460   0.7743   36.468   0.7696 -0.8064270E-02 1.091746 
1 1 1  -10    6   38 o   19.620   0.4846  387.260   19.001  370.811   26.940  403.543   26.804   19.203   0.7014   20.038   0.6688 -0.8346481 0.9692155 
1 1 1  -10    6   39 o   17.957   0.6803  324.246   24.433   0.0000   0.0000  324.246   24.433  ?   ?    17.957   0.6803      ?      ? 
1 1 1  -10    6   40 o   4.9419   1.3987   25.730   14.447   0.0000   0.0000   25.730   14.447  ?   ?    4.9419   1.3987      ?      ? 
1 1 1  -10    6   41 o   7.5903   1.0433   61.259   15.262   66.213   21.888   56.571   21.292   7.9057   1.4373   7.2750   1.5127 0.6307759 2.086629 
1 1 1  -10    6   42 o   13.180   0.7398  177.689   19.369  155.560   27.564  199.271   27.222   12.350   1.1160   14.011   0.9715 -1.661076 1.479614 
1 1 1  -10    6   43 o   9.1259   1.2995   85.829   23.719   85.829   23.719   0.0000   0.0000   9.1259   1.2995  ?   ?       ?      ? 
1 1 1  -10    6   44 o   15.430   0.6954  241.791   19.706  239.658   23.566  246.751   35.935   15.381   0.7661   15.479   1.1607 -0.9800339E-01 1.390741 
1 1 1  -10    6   45 o   15.403   0.6994  242.526   19.747  241.601   23.615  244.675   36.008   15.429   0.7653   15.377   1.1709 0.5256462E-01 1.398762 
1 1 1  -10    6   46 o   19.235   0.6128  383.288   22.431  361.485   37.430  395.507   28.019   18.733   0.9990   19.738   0.7098 -1.005186 1.225514 
1 1 1  -10    6   47 o   4.5363   1.0814   19.371   11.667   30.748   18.685   12.101   14.937   5.2754   1.6174   3.7973   1.4358 1.478124 2.162814 
1 1 1  -10    6   48 o   8.9101   0.7056   82.489   12.571   85.377   17.939   79.702   17.621   9.0661   0.9893   8.7540   1.0064 0.3121548 1.411293 
1 1 1  -10    6   49 o   9.8741   0.6552  101.584   12.931   96.882   18.111  106.475   18.469   9.6354   0.9398   10.113   0.9132 -0.4775352 1.310367 
1 1 1  -10    6   50 o   5.9938   0.9501   41.247   11.103   37.201   16.306   44.744   15.161   5.6638   1.4371   6.3238   1.2430 -0.6599202 1.900112 
1 1 1  -10    6   51 o   11.259   0.6098  133.146   13.723  139.124   19.752  127.569   19.079   11.506   0.8584   11.013   0.8663 0.4930677 1.219517 
1 1 1  -10    6   52 o   11.746   0.6211  146.566   14.569  146.743   21.165  146.407   20.086   11.734   0.9018   11.758   0.8541 -0.2398300E-01 1.242115 
1 1 1  -10    7    1 o   31.949   0.5224  1022.58   33.374  997.935   47.040  1047.55   47.357   31.561   0.7452   32.337   0.7323 -0.7761478 1.044778 
1 1 1  -10    7    2 o   26.247   0.4809  690.291   25.233  709.684   35.505  670.497   35.869   26.620   0.6669   25.873   0.6932 0.7469330 0.9618793 
1 1 1  -10    7    3 o   15.492   0.4400  240.328   13.616  224.665   19.115  256.463   19.401   14.979   0.6381   16.005   0.6061 -1.026012 0.8800685 
1 1 1  -10    7    4 o   41.952   0.5832  1765.53   48.884  1847.68   68.899  1682.26   69.369   42.938   0.8023   40.965   0.8467 1.972134 1.166435 
1 1 1  -10    7    5 o   16.559   0.4284  274.721   14.179  284.106   19.959  265.158   20.147   16.845   0.5924   16.273   0.6190 0.5723209 0.8568403 
1 1 1  -10    7    6 o   23.365   0.4446  546.908   20.767  564.426   29.278  529.172   29.459   23.743   0.6166   22.988   0.6408 0.7546120 0.8892335 
1 1 1  -10    7    7 o   54.161   0.6778  2941.84   73.418  2904.20  103.572  2979.85  104.087   53.812   0.9623   54.510   0.9547 -0.6975746 1.355598 
1 1 1  -10    7    8 o   27.132   0.4557  736.997   24.725  734.587   34.766  739.463   35.170   27.088   0.6417   27.177   0.6470 -0.8948517E-01 0.9113049 
1 1 1  -10    7    9 o   25.105   0.4401  630.722   22.094  615.331   31.013  646.583   31.483   24.794   0.6254   25.416   0.6193 -0.6220512 0.8801859 
1 1 1  -10    7   10 o   2.8412   0.6952   6.6005   5.0279   2.6372   6.9845   10.863   7.2436   2.3909   0.9589   3.2916   1.0067 -0.9006574 1.390335 
1 1 1  -10    7   11 o   33.204   0.4881  1103.87   32.404  1126.00   45.548  1081.20   46.109   33.541   0.6790   32.866   0.7015 0.6750641 0.9762594 
1 1 1  -10    7   12 o   18.701   0.4004  349.847   14.974  345.352   20.930  354.561   21.433   18.578   0.5633   18.824   0.5693 -0.2459431 0.8008643 
1 1 1  -10    7   13 o   40.358   0.5409  1630.23   43.656  1606.36   61.406  1654.64   62.078   40.060   0.7664   40.657   0.7634 -0.5977287 1.081777 
1 1 1  -10    7   14 o   33.375   0.5869  1107.81   37.306  1138.60   63.708  1091.75   46.021   33.720   0.9447   33.029   0.6967 0.6906471 1.173777 
1 1 1  -10    7   15 o   19.823   0.4860  386.514   18.544  417.518   31.267  369.691   23.032   20.424   0.7654   19.222   0.5991 1.202200 0.9720080 
1 1 1  -10    7   16 o   48.998   0.7656  2432.34   70.513  2323.56  121.413  2487.70   86.618   48.147   1.2609   49.849   0.8688 -1.702213 1.531200 
1 1 1  -10    7   17 f   19.904   0.5007  394.206   19.050  404.033   32.265  388.947   23.603   20.091   0.8029   19.717   0.5985 0.3746758 1.001492 
1 1 1  -10    7   18 o   16.957   0.5054  288.991   16.145  291.461   19.798  284.090   27.894   17.068   0.5800   16.847   0.8279 0.2214680 1.010821 
1 1 1  -10    7   19 o   33.812   0.6083  1151.07   38.698  1163.84   47.428  1125.62   66.934   34.102   0.6954   33.523   0.9983 0.5788307 1.216652 
1 1 1  -10    7   20 o   60.456   0.8759  3620.72  100.494  3529.03  123.178  3803.23  173.781   59.350   1.0377   61.563   1.4114 -2.213291 1.751847 
1 1 1  -10    7   21 o   45.856   0.8429  2105.35   77.301  2105.35   77.301   0.0000   0.0000   45.856   0.8429  ?   ?       ?      ? 
1 1 1  -10    7   22 o   32.110   0.5943  1016.01   36.037  984.020   43.882  1082.27   63.157   31.353   0.6998   32.867   0.9608 -1.513588 1.188622 
1 1 1  -10    7   23 o   41.396   0.6890  1708.63   53.676  1692.16   65.462  1742.43   93.769   41.107   0.7962   41.685   1.1247 -0.5772476 1.378062 
1 1 1  -10    7   24 f   12.340   0.5809  150.470   13.801  159.965   23.180  145.256   17.177   12.635   0.9173   12.045   0.7131 0.5899467 1.161872 
1 1 1  -10    7   25 o   4.5479   1.0099   19.435   9.8828   25.193   16.764   16.367   12.235   5.0022   1.5318   4.0936   1.3164 0.9085951 2.019715 
1 1 1  -10    7   26 o   13.247   0.5736  174.005   14.611  182.611   24.547  169.283   18.182   13.495   0.9095   13.000   0.6993 0.4943638 1.147278 
1 1 1  -10    7   27 o   7.2318   0.8684   54.314   11.435   51.323   19.811   55.808   14.002   7.0062   1.4611   7.4574   0.9388 -0.4511728 1.736754 
1 1 1  -10    7   28 f   27.124   0.4727  737.233   25.616  694.844   35.974  780.838   36.486   26.332   0.6831   27.916   0.6535 -1.584415 0.9453260 
1 1 1  -10    7   29 o   29.644   0.4888  881.108   28.978  874.995   41.099  887.151   40.865   29.541   0.6956   29.747   0.6869 -0.2054672 0.9775905 
1 1 1  -10    7   30 o   29.105   0.4888  849.936   28.433  815.628   40.211  884.242   40.210   28.515   0.7051   29.694   0.6771 -1.178749 0.9775226 
1 1 1  -10    7   31 o   6.6645   0.7808   46.232   9.9607   35.987   14.211   56.128   13.966   5.8590   1.2508   7.4700   0.9348 -1.610985 1.561502 
1 1 1  -10    7   32 o   41.078   0.5723  1695.64   46.995  1632.86   66.466  1758.40   66.457   40.314   0.8244   41.842   0.7941 -1.528152 1.144644 
1 1 1  -10    7   33 o   26.191   0.4794  688.653   25.109  703.720   35.536  673.630   35.484   26.478   0.6710   25.904   0.6849 0.5742893 0.9588559 
1 1 1  -10    7   34 o   17.942   0.4703  323.252   16.862  337.412   23.793  308.964   23.901   18.339   0.6487   17.546   0.6811 0.7930183 0.9405866 
1 1 1  -10    7   35 o   15.795   0.5768  253.914   17.404  241.286   28.919  261.084   21.793   15.467   0.9349   16.122   0.6759 -0.6547890 1.153588 
1 1 1  -10    7   36 f   35.034   0.6487  1240.72   43.069  1230.05   73.610  1246.27   53.109   34.870   1.0555   35.198   0.7544 -0.3280792 1.297384 
1 1 1  -10    7   37 o   11.196   0.6596  127.778   13.900  122.855   23.890  130.298   17.091   11.013   1.0846   11.380   0.7509 -0.3666086 1.319225 
1 1 1  -10    7   38 o   10.357   0.8060  108.070   16.695   0.0000   0.0000  108.070   16.695  ?   ?    10.357   0.8060      ?      ? 
1 1 1  -10    7   39 o   31.573   0.7356  1003.44   46.449   0.0000   0.0000  1003.44   46.449  ?   ?    31.573   0.7356      ?      ? 
1 1 1  -10    7   40 o   9.0844   0.9405   83.498   17.088   0.0000   0.0000   83.498   17.088  ?   ?    9.0844   0.9405      ?      ? 
1 1 1  -10    7   41 o   15.698   0.6190  254.965   18.528  270.252   23.377  229.141   30.384   16.376   0.7138   15.021   1.0114 1.355203 1.237903 
1 1 1  -10    7   42 o   19.314   0.5715  369.864   21.402  349.330   26.814  405.907   35.525   18.611   0.7204   20.017   0.8874 -1.406538 1.142983 
1 1 1  -10    7   43 o   5.5514   1.4542   33.194   16.338   33.194   16.338   0.0000   0.0000   5.5514   1.4542  ?   ?       ?      ? 
1 1 1  -10    7   44 o   13.641   0.7054  178.266   17.975  158.871   21.390  224.895   33.165   12.499   0.8557   14.783   1.1218 -2.283778 1.410857 
1 1 1  -10    7   45 f   18.396   0.6565  338.849   22.417  327.196   26.876  365.489   40.637   17.958   0.7483   18.834   1.0788 -0.8759594 1.312959 
1 1 1  -10    7   46 f   8.1158   0.9645   75.867   14.004   54.890   23.145   87.982   17.589   6.9814   1.6783   9.2502   0.9507 -2.268812 1.928917 
1 1 1  -10    7   47 o   6.8730   1.0080   57.383   13.092   32.951   21.811   71.143   16.369   5.4514   1.7581   8.2946   0.9867 -2.843173 2.016094 
1 1 1  -10    7   48 o   5.5078   1.1100   34.246   12.569   34.583   20.583   34.046   15.873   5.5089   1.6990   5.5067   1.4289 0.2254009E-02 2.220013 
1 1 1  -10    7   49 o   13.382   0.5592  185.135   14.955  179.283   21.319  190.806   20.985   13.164   0.8098   13.601   0.7715 -0.4374743 1.118421 
1 1 1  -10    7   50 o   10.190   0.6319  108.778   12.878  110.399   18.347  107.204   18.081   10.265   0.8937   10.116   0.8937 0.1496801 1.263860 
1 1 1  -10    7   51 o   15.125   0.5647  240.697   16.958  223.379   24.904  255.669   23.156   14.566   0.8549   15.684   0.7382 -1.117680 1.129497 
1 1 1  -10    7   52 o   12.237   0.6132  157.754   14.886  188.196   22.145  132.656   20.108   13.335   0.8303   11.140   0.9025 2.194847 1.226367 
1 1 1  -10    8    1 o   27.362   0.4942  749.967   27.041  759.603   38.095  740.181   38.392   27.540   0.6916   27.184   0.7061 0.3552551 0.9884300 
1 1 1  -10    8    2 o   32.733   0.5231  1073.82   34.227  1103.19   48.179  1043.89   48.633   33.186   0.7259   32.280   0.7533 0.9063110 1.046139 
1 1 1  -10    8    3 o   7.3862   0.5456   55.295   7.8920   68.807   11.235   42.134   11.088   8.2889   0.6777   6.4834   0.8551 1.805474 1.091110 
1 1 1  -10    8    4 o   15.597   0.4367  243.551   13.623  239.683   19.212  247.464   19.320   15.472   0.6208   15.722   0.6144 -0.2493200 0.8734789 
1 1 1  -10    8    5 o   41.675   0.5765  1740.18   48.052  1722.65   67.724  1757.95   68.188   41.464   0.8167   41.887   0.8140 -0.4229698 1.153026 
1 1 1  -10    8    6 o   12.577   0.4279  159.224   10.685  180.163   15.044  137.907   15.179   13.417   0.5606   11.737   0.6466 1.680048 0.8558385 
1 1 1  -10    8    7 o   44.438   0.5906  1978.12   52.492  1966.16   74.021  1990.22   74.451   44.303   0.8354   44.574   0.8352 -0.2703362 1.181255 
1 1 1  -10    8    8 o   51.168   0.6481  2623.09   66.323  2624.75   93.466  2621.41   94.129   51.185   0.9130   51.152   0.9201 0.3323746E-01 1.296218 
1 1 1  -10    8    9 o   28.309   0.4606  802.483   26.064  821.801   36.595  782.594   37.132   28.655   0.6385   27.963   0.6640 0.6928482 0.9211810 
1 1 1  -10    8   10 o   14.738   0.4022  217.978   11.821  231.051   16.460  204.051   16.989   15.196   0.5416   14.280   0.5949 0.9162731 0.8044556 
1 1 1  -10    8   11 o   18.872   0.4062  356.286   15.330  353.251   21.422  359.470   21.946   18.790   0.5701   18.954   0.5789 -0.1645012 0.8124797 
1 1 1  -10    8   12 o   67.882   0.7968  4617.60  108.173  4579.67  152.552  4655.96  153.411   67.601   1.1283   68.162   1.1253 -0.5610657 1.593576 
1 1 1  -10    8   13 o   73.447   1.0612  5490.20  146.210  5186.43  251.943  5644.45  179.535   71.847   1.7533   75.047   1.1962 -3.200073 2.122490 
1 1 1  -10    8   14 o   14.869   0.4685  214.088   13.490  249.294   22.689  194.836   16.778   15.783   0.7188   13.955   0.6012 1.828419 0.9370270 
1 1 1  -10    8   15 o   74.399   1.0528  5552.35  147.954  5555.99  255.319  5550.51  181.543   74.377   1.7164   74.420   1.2197 -0.4308319E-01 2.105633 
1 1 1  -10    8   16 o   70.614   1.0085  5010.66  134.369  4970.68  231.899  5030.86  164.865   70.367   1.6478   70.860   1.1633 -0.4930115 2.017039 
1 1 1  -10    8   17 o   34.508   0.6105  1195.39   39.586  1201.82   48.384  1182.37   68.848   34.655   0.6981   34.361   1.0018 0.2942123 1.221053 
1 1 1  -10    8   18 o   35.965   0.6165  1283.96   41.956  1261.44   51.357  1329.16   72.750   35.502   0.7233   36.428   0.9985 -0.9265175 1.232975 
1 1 1  -10    8   19 o   3.8715   0.8793   14.666   8.0586   19.722   10.381   7.0005   12.783   4.3613   1.1672   3.3818   1.3155 0.9795048 1.758611 
1 1 1  -10    8   20 o   30.545   0.5773  934.204   33.379  934.518   41.047  933.590   57.352   30.558   0.6716   30.532   0.9392 0.2648735E-01 1.154662 
1 1 1  -10    8   21 o   29.184   0.5945  867.920   32.252  895.398   39.314  811.364   56.402   29.911   0.6572   28.458   0.9910 1.452965 1.189073 
1 1 1  -10    8   22 o   53.736   0.8326  2918.20   83.785  2960.18  102.341  2832.87  145.906   54.355   0.9414   53.116   1.3735 1.238998 1.665121 
1 1 1  -10    8   23 o   23.713   0.5656  561.176   24.778  558.062   29.759  568.214   44.736   23.612   0.6302   23.813   0.9393 -0.2004356 1.131121 
1 1 1  -10    8   24 o   39.849   0.6703  1564.12   50.370  1511.87   61.229  1673.53   88.594   38.852   0.7880   40.847   1.0845 -1.995377 1.340512 
1 1 1  -10    8   25 o   27.701   0.5745  768.363   30.145  770.114   51.745  767.464   37.089   27.717   0.9335   27.685   0.6698 0.3108406E-01 1.148928 
1 1 1  -10    8   26 f   30.854   0.6022  961.302   35.080  934.112   60.145  975.321   43.186   30.507   0.9858   31.202   0.6920 -0.6948147 1.204435 
1 1 1  -10    8   27 o   19.417   0.5588  388.993   20.365  344.490   34.396  413.013   25.270   18.527   0.9283   20.306   0.6222 -1.779249 1.117502 
1 1 1  -10    8   28 o   13.809   0.4771  191.139   13.133  171.290   18.339  212.032   18.816   13.072   0.7015   14.546   0.6467 -1.474396 0.9541253 
1 1 1  -10    8   29 o   6.8632   0.7011   47.381   9.6133   44.542   13.517   50.288   13.675   6.6541   1.0157   7.0723   0.9668 -0.4182019 1.402256 
1 1 1  -10    8   30 o   35.868   0.5309  1291.41   38.081  1269.79   53.904  1312.94   53.806   35.567   0.7578   36.169   0.7438 -0.6017647 1.061829 
1 1 1  -10    8   31 o   17.001   0.4691  289.868   15.949  290.403   22.753  289.351   22.362   17.016   0.6686   16.986   0.6582 0.3008080E-01 0.9382185 
1 1 1  -10    8   32 o   19.992   0.5600  404.664   21.165  391.863   36.150  411.341   26.107   19.733   0.9160   20.250   0.6446 -0.5165558 1.120047 
1 1 1  -10    8   33 o   27.490   0.5834  758.288   30.441  765.601   52.114  754.500   37.505   27.566   0.9452   27.414   0.6840 0.1520252 1.166782 
1 1 1  -10    8   34 o   18.596   0.5711  352.207   20.090  333.269   34.044  362.325   24.885   18.191   0.9357   19.002   0.6548 -0.8108025 1.142110 
1 1 1  -10    8   35 o   17.727   0.5754  320.360   19.313  303.586   32.677  329.365   23.942   17.346   0.9419   18.108   0.6611 -0.7623138 1.150739 
1 1 1  -10    8   36 o   11.112   0.6548  123.720   13.814  127.431   23.745  121.821   16.983   11.221   1.0580   11.002   0.7718 0.2192183 1.309613 
1 1 1  -10    8   37 o   8.5243   0.6576   73.704   11.148   81.773   15.654   65.402   15.879   9.0050   0.8692   8.0436   0.9870 0.9613953 1.315191 
1 1 1  -10    8   38 o   10.742   0.7225  110.095   14.316  134.285   26.934  100.570   16.901   11.497   1.1714   9.9870   0.8461 1.509845 1.445001 
1 1 1  -10    8   39 o   7.4767   1.0099   60.071   13.350   54.487   24.679   62.381   15.873   7.1068   1.7483   7.8467   1.0114 -0.7398067 2.019816 
1 1 1  -10    8   40 o   7.7984   1.0575   78.752   14.241   33.357   26.222   97.742   16.960   5.7602   1.9313   9.8367   0.8621 -4.076509 2.114947 
1 1 1  -10    8   41 o   12.225   0.6767  155.161   15.833  165.660   20.116  138.069   25.666   12.809   0.7852   11.640   1.1025 1.169015 1.353495 
1 1 1  -10    8   42 o   8.7696   0.7980   76.134   13.763   65.102   17.627   93.362   22.028   7.9854   1.1037   9.5538   1.1528 -1.568476 1.596002 
1 1 1  -10    8   43 o   7.3574   0.8285   57.137   11.693   46.393   16.771   67.302   16.312   6.5915   1.3182   8.1233   1.0040 -1.531759 1.657007 
1 1 1  -10    8   44 o   20.809   0.6404  440.602   24.713  439.023   29.818  444.066   44.164   20.825   0.7159   20.793   1.0620 0.3224945E-01 1.280789 
1 1 1  -10    8   45 o   18.368   0.6714  350.172   22.472  357.094   26.926  334.282   40.794   18.766   0.7174   17.970   1.1351 0.7954845 1.342775 
1 1 1  -10    8   46 o   7.1754   0.9927   58.388   13.156   46.976   22.129   64.627   16.362   6.4461   1.6942   7.9048   1.0349 -1.458673 1.985328 
1 1 1  -10    8   47 o   7.5413   0.8992   56.030   12.762   83.734   21.917   41.817   15.698   8.9088   1.2301   6.1739   1.3118 2.734890 1.798323 
1 1 1  -10    8   48 o   3.9518   1.0280   10.180   11.316   26.932   17.908  -0.9558   14.601   4.9275   1.5935   2.9761   1.2991 1.951318 2.055972 
1 1 1  -10    8   49 o   19.831   0.5170  404.884   20.499  420.639   29.220  389.617   28.765   20.217   0.7227   19.444   0.7397 0.7729053 1.034099 
1 1 1  -10    8   50 o   16.825   0.5300  293.035   17.828  287.486   25.433  298.396   24.998   16.658   0.7634   16.992   0.7356 -0.3342972 1.060080 
1 1 1  -10    8   51 o   4.0781   1.0251   18.313   10.917   9.9831   17.185   23.950   14.137   3.6389   1.4878   4.5173   1.4105 -0.8784325 2.050123 
1 1 1  -10    8   52 o   4.1820   1.0570   20.297   11.104   20.337   17.183   20.269   14.549   4.2033   1.5499   4.1607   1.4378 0.4263258E-01 2.114084 
1 1 1  -10    9    1 o   20.729   0.4611  430.229   19.113  438.960   26.973  421.425   27.087   20.941   0.6440   20.517   0.6601 0.4230499 0.9222313 
1 1 1  -10    9    2 o   18.494   0.4509  342.430   16.677  346.609   23.477  338.174   23.693   18.608   0.6308   18.380   0.6445 0.2282143 0.9018636 
1 1 1  -10    9    3 o   20.442   0.4495  418.588   18.364  432.643   25.802  404.158   26.144   20.790   0.6205   20.093   0.6506 0.6969929 0.8990428 
1 1 1  -10    9    4 o   23.691   0.4594  562.220   21.752  584.100   30.646  540.005   30.880   24.157   0.6343   23.226   0.6648 0.9308167 0.9188461 
1 1 1  -10    9    5 o   28.742   0.4826  828.110   27.698  875.122   38.978  780.154   39.367   29.568   0.6591   27.916   0.7051 1.652397 0.9652041 
1 1 1  -10    9    6 o   22.849   0.4439  522.604   20.282  526.760   28.457  518.313   28.913   22.942   0.6202   22.757   0.6353 0.1851597 0.8878102 
1 1 1  -10    9    7 o   36.384   0.5258  1325.51   38.255  1345.84   53.879  1304.83   54.327   36.666   0.7347   36.102   0.7524 0.5638962 1.051626 
1 1 1  -10    9    8 o   46.022   0.6047  2120.84   55.656  2116.62   78.323  2125.14   79.103   45.976   0.8518   46.068   0.8585 -0.9193420E-01 1.209395 
1 1 1  -10    9    9 o   8.3856   0.4620   70.303   7.7437   67.117   10.779   73.702   11.132   8.1893   0.6581   8.5818   0.6486 -0.3924894 0.9239936 
1 1 1  -10    9   10 o   59.184   0.7151  3508.62   84.638  3441.85  119.210  3576.49  120.189   58.615   1.0169   59.752   1.0057 -1.136616 1.430231 
1 1 1  -10    9   11 f   22.086   0.4194  488.302   18.512  494.802   25.820  481.426   26.555   22.238   0.5805   21.935   0.6053 0.3031826 0.8387059 
1 1 1  -10    9   12 o   28.173   0.4522  794.479   25.470  804.144   35.589  784.332   36.466   28.349   0.6277   27.997   0.6512 0.3520355 0.9044997 
1 1 1  -10    9   13 o   95.515   1.3242  9215.93  238.225  9031.47  411.187  9309.13  292.275   94.708   2.1708   96.322   1.5172 -1.613731 2.648451 
1 1 1  -10    9   14 o   4.9202   0.7933   25.071   7.5235   25.919   11.861   24.501   9.7317   4.9864   1.2032   4.8540   1.0341 0.1324348 1.586510 
1 1 1  -10    9   15 o   9.5841   0.5456   93.796   9.9906   85.301   16.396   98.812   12.600   9.2307   0.8882   9.9376   0.6339 -0.7068863 1.091188 
1 1 1  -10    9   16 o   40.729   0.6659  1660.06   51.364  1663.61   88.227  1658.24   63.174   40.754   1.0824   40.704   0.7760 0.4951859E-01 1.331872 
1 1 1  -10    9   17 o   40.120   0.6581  1600.33   49.841  1577.63   60.910  1646.33   86.705   39.701   0.7671   40.538   1.0694 -0.8375015 1.316101 
1 1 1  -10    9   18 o   64.435   0.9422  4182.70  114.118  4218.44  139.664  4110.90  197.949   64.885   1.0762   63.984   1.5469 0.9002457 1.884425 
1 1 1  -10    9   19 f   43.780   0.7059  1924.27   58.215  1932.83   71.316  1907.18  100.783   43.939   0.8115   43.621   1.1552 0.3180084 1.411777 
1 1 1  -10    9   20 o   60.290   0.8786  3613.50  100.359  3548.64  123.005  3742.65  173.568   59.513   1.0334   61.066   1.4211 -1.552990 1.757160 
1 1 1  -10    9   21 o   28.195   0.5976  819.895   31.016  861.130   37.713  733.712   54.522   29.332   0.6429   27.058   1.0075 2.274151 1.195127 
1 1 1  -10    9   22 o   43.966   0.7324  1964.51   60.084  2014.91   73.370  1861.89  104.693   44.854   0.8179   43.079   1.2151 1.775547 1.464736 
1 1 1  -10    9   23 f   22.719   0.5688  518.140   23.841  519.975   28.667  514.023   42.936   22.792   0.6289   22.647   0.9479 0.1450882 1.137591 
1 1 1  -10    9   24 o   16.583   0.5654  268.068   17.189  257.641   20.366  293.888   32.050   16.043   0.6348   17.123   0.9358 -1.080723 1.130804 
1 1 1  -10    9   25 f   29.044   0.5865  853.421   32.171  821.218   54.973  870.193   39.674   28.611   0.9607   29.476   0.6730 -0.8646793 1.172953 
1 1 1  -10    9   26 o   63.753   0.9420  4107.97  113.218  4048.50  195.275  4138.09  138.958   63.328   1.5418   64.178   1.0826 -0.8501434 1.883910 
1 1 1  -10    9   27 o   31.950   0.6010  1016.06   36.520  1050.24   62.629  998.456   44.954   32.339   0.9683   31.562   0.7122 0.7765179 1.202010 
1 1 1  -10    9   28 o   4.9512   0.9927   25.441   10.031   24.109   16.840   26.173   12.488   4.9046   1.5408   4.9978   1.2520 -0.9318829E-01 1.985348 
1 1 1  -10    9   29 o   20.145   0.5627  415.679   21.274  382.615   36.354  432.897   26.235   19.509   0.9317   20.781   0.6312 -1.272202 1.125426 
1 1 1  -10    9   30 o   24.895   0.5672  624.426   26.762  616.262   45.694  628.689   33.018   24.754   0.9230   25.037   0.6594 -0.2833385 1.134307 
1 1 1  -10    9   31 o   30.157   0.5984  912.389   34.252  918.434   58.601  909.252   42.213   30.210   0.9699   30.104   0.7011 0.1058178 1.196785 
1 1 1  -10    9   32 o   15.483   0.5774  244.395   16.887  230.476   28.674  251.786   20.894   15.126   0.9478   15.840   0.6596 -0.7135963 1.154742 
1 1 1  -10    9   33 o   4.9019   1.0443   24.013   10.645   26.698   18.348   22.651   13.070   5.1339   1.6076   4.6700   1.3334 0.4639339 2.088591 
1 1 1  -10    9   34 o   31.611   0.5094  1004.13   32.206  995.166   45.567  1013.08   45.526   31.469   0.7240   31.753   0.7169 -0.2834377 1.018855 
1 1 1  -10    9   35 o   20.116   0.4697  406.538   18.895  397.927   26.733  415.134   26.710   19.902   0.6716   20.330   0.6569 -0.4277859 0.9394775 
1 1 1  -10    9   36 o   20.664   0.4764  429.590   19.665  407.489   27.940  451.285   27.682   20.133   0.6939   21.194   0.6531 -1.060675 0.9528698 
1 1 1  -10    9   37 o   5.0613   1.1194   24.296   11.746   32.239   21.679   20.996   13.975   5.5901   1.7469   4.5325   1.4003 1.057663 2.238877 
1 1 1  -10    9   38 o   4.4091   1.0803   18.642   11.862   3.8791   22.047   24.657   14.073   3.9690   1.6597   4.8493   1.3832 -0.8803201 2.160505 
1 1 1  -10    9   39 o   18.784   0.6273  357.294   21.689  354.491   39.175  358.533   26.044   18.693   1.0479   18.876   0.6899 -0.1830330 1.254598 
1 1 1  -10    9   40 o   11.336   0.6666  127.580   14.811  118.055   18.862  142.898   23.920   10.806   0.8728   11.867   1.0079 -1.061144 1.333239 
1 1 1  -10    9   41 o   28.960   0.6074  841.748   33.765  824.772   42.009  872.732   56.754   28.596   0.7345   29.324   0.9677 -0.7278957 1.214892 
1 1 1  -10    9   42 o   15.251   0.6200  236.796   18.241  239.761   23.038  231.812   29.865   15.407   0.7476   15.094   0.9893 0.3136005 1.240032 
1 1 1  -10    9   43 o   21.572   0.5041  470.383   21.747  478.330   30.876  462.561   30.635   21.753   0.7097   21.390   0.7161 0.3636627 1.008202 
1 1 1  -10    9   44 f   19.344   0.6615  390.276   23.475  403.480   28.374  361.630   41.794   19.961   0.7107   18.727   1.1158 1.233780 1.322979 
1 1 1  -10    9   45 o   13.980   0.7229  201.348   18.267  201.301   21.658  201.465   34.002   14.067   0.7698   13.893   1.2237 0.1738539 1.445738 
1 1 1  -10    9   46 o   13.174   0.7280  173.400   17.727  163.879   21.099  196.255   32.688   12.657   0.8335   13.691   1.1938 -1.033817 1.455932 
1 1 1  -10    9   47 o   10.200   0.7549  108.822   14.748  107.532   24.536  109.552   18.453   10.089   1.2160   10.310   0.8949 -0.2213011 1.509783 
1 1 1  -10    9   48 o   5.9080   1.0510   36.145   12.484   59.234   20.742   23.029   15.633   7.2346   1.4833   4.5814   1.4894 2.653172 2.102050 
1 1 1  -10    9   49 o   10.507   0.6304  115.559   13.226  108.527   18.748  122.525   18.660   10.173   0.9214   10.842   0.8606 -0.6683636 1.260818 
1 1 1  -10    9   50 o   8.7436   0.7470   81.381   12.843  102.876   18.997   63.286   17.430   9.8490   0.9644   7.6382   1.1410 2.210803 1.493967 
1 1 1  -10    9   51 o   9.3517   0.7099   93.578   13.224  102.470   19.822   86.447   17.752   9.7397   1.0176   8.9636   0.9902 0.7761316 1.419884 
1 1 1  -10    9   52 o   6.7705   1.0084   56.753   18.637  118.898   25.624 -13.0406   27.155   10.190   1.2574   3.3513   1.5769 6.838311 2.016806 
1 1 1  -10   10    1 o   7.3288   0.5485   53.722   8.0342   56.560   11.549   51.060   11.184   7.5163   0.7683   7.1413   0.7831 0.3749685 1.096992 
1 1 1  -10   10    2 o   39.549   0.5710  1566.26   45.158  1581.71   63.681  1550.62   64.046   39.746   0.8011   39.353   0.8137 0.3932343 1.141907 
1 1 1  -10   10    3 o   40.546   0.5771  1646.01   46.793  1634.84   65.872  1657.39   66.483   40.407   0.8151   40.685   0.8170 -0.2776527 1.154105 
1 1 1  -10   10    4 o   18.115   0.4378  328.591   15.840  307.166   22.328  350.300   22.476   17.519   0.6372   18.710   0.6006 -1.190485 0.8756900 
1 1 1  -10   10    5 o   42.266   0.5804  1788.52   49.055  1747.66   69.110  1830.01   69.642   41.779   0.8271   42.753   0.8145 -0.9737930 1.160795 
1 1 1  -10   10    6 o   23.533   0.4492  554.430   21.131  566.878   29.688  541.650   30.083   23.801   0.6237   23.265   0.6465 0.5362453 0.8983169 
1 1 1  -10   10    7 o   70.080   0.8285  4923.57  116.106  4998.37  163.903  4848.24  164.495   70.616   1.1605   69.544   1.1827 1.071716 1.656962 
1 1 1  -10   10    8 o   7.9812   0.4800   64.475   7.5751   71.824   10.396   56.156   11.061   8.4722   0.6135   7.4902   0.7383 0.9819455 0.9599882 
1 1 1  -10   10    9 o   11.289   0.4262  127.731   9.6002  131.067   13.234  124.025   13.947   11.445   0.5782   11.133   0.6264 0.3122358 0.8524235 
1 1 1  -10   10   10 o   47.663   0.6125  2274.50   58.379  2284.99   82.060  2263.74   83.072   47.774   0.8588   47.551   0.8735 0.2235947 1.224987 
1 1 1  -10   10   11 o   26.136   0.4434  683.373   23.166  679.889   32.283  687.071   33.263   26.067   0.6192   26.204   0.6347 -0.1369343 0.8867149 
1 1 1  -10   10   12 o   67.267   0.9787  4573.26  124.054  4429.74  213.343  4646.58  152.482   66.431   1.6058   68.103   1.1195 -1.672516 1.957479 
1 1 1  -10   10   13 o   45.688   0.7264  2110.11   62.698  2030.41  107.081  2151.68   77.342   45.013   1.1894   46.363   0.8341 -1.349171 1.452753 
1 1 1  -10   10   14 o   26.253   0.5322  687.308   26.746  698.247   45.047  681.352   33.239   26.411   0.8528   26.095   0.6369 0.3155766 1.064388 
1 1 1  -10   10   15 o   73.457   1.0436  5423.09  144.726  5381.22  249.499  5444.32  177.672   73.205   1.7041   73.709   1.2052 -0.5039902 2.087232 
1 1 1  -10   10   16 o   34.436   0.6128  1190.01   39.560  1195.27   48.235  1179.20   69.145   34.559   0.6979   34.312   1.0076 0.2474518 1.225660 
1 1 1  -10   10   17 o   38.103   0.6454  1453.19   46.258  1451.81   56.514  1456.00   80.524   38.085   0.7420   38.121   1.0562 -0.3641510E-01 1.290724 
1 1 1  -10   10   18 o   19.990   0.5065  393.065   19.320  377.961   23.759  422.553   33.197   19.435   0.6112   20.544   0.8079 -1.109526 1.013099 
1 1 1  -10   10   19 o   43.616   0.7002  1900.78   57.664  1890.86   70.639  1920.58   99.835   43.459   0.8127   43.774   1.1403 -0.3154869 1.400314 
1 1 1  -10   10   20 o   68.932   0.8107  4764.58  111.769  4779.12  157.906  4749.98  158.225   69.038   1.1436   68.826   1.1495 0.2117310 1.621459 
1 1 1  -10   10   21 o   23.874   0.4460  570.335   21.290  591.006   30.333  550.265   29.889   24.300   0.6241   23.447   0.6374 0.8529682 0.8920629 
1 1 1  -10   10   22 o   37.482   0.6617  1412.28   46.317  1420.20   56.294  1395.69   81.493   37.660   0.7474   37.305   1.0923 0.3551064 1.323486 
1 1 1  -10   10   23 o   40.347   0.7033  1659.12   52.726  1708.29   64.222  1557.44   92.350   41.299   0.7775   39.395   1.1721 1.904633 1.406547 
1 1 1  -10   10   24 o   19.548   0.6556  386.190   25.420  417.271   34.765  350.482   37.264   20.404   0.8519   18.692   0.9968 1.711899 1.311221 
1 1 1  -10   10   25 o   8.4205   0.9447   73.769   15.201   81.380   20.327   64.113   22.895   8.9988   1.1294   7.8422   1.5146 1.156569 1.889330 
1 1 1  -10   10   26 o   48.590   0.7697  2386.03   70.557  2333.40  121.329  2412.92   86.731   48.141   1.2601   49.039   0.8843 -0.8977776 1.539450 
1 1 1  -10   10   27 o   42.620   0.7041  1824.10   56.798  1830.08   97.656  1821.04   69.822   42.638   1.1452   42.601   0.8195 0.3677368E-01 1.408181 
1 1 1  -10   10   28 o   12.142   0.5807  143.340   13.679  167.002   22.888  130.191   17.062   12.893   0.8876   11.391   0.7489 1.501787 1.161329 
1 1 1  -10   10   29 o   19.491   0.5554  384.739   20.427  371.306   34.992  391.684   25.159   19.217   0.9104   19.765   0.6365 -0.5477524 1.110858 
1 1 1  -10   10   30 o   16.944   0.4654  287.878   15.771  291.563   22.441  284.281   22.169   17.051   0.6581   16.837   0.6583 0.2142982 0.9308342 
1 1 1  -10   10   31 o   26.061   0.4768  681.589   24.826  721.656   35.307  642.412   34.913   26.820   0.6582   25.301   0.6900 1.519394 0.9535760 
1 1 1  -10   10   32 o   26.699   0.4787  715.567   25.563  717.274   36.174  713.865   36.130   26.731   0.6766   26.667   0.6774 0.6372070E-01 0.9574775 
1 1 1  -10   10   33 o   13.400   0.5011  180.516   13.410  173.609   19.219  187.068   18.720   13.148   0.7309   13.652   0.6856 -0.5036192 1.002139 
1 1 1  -10   10   34 o   15.613   0.4792  244.948   14.955  234.804   21.104  255.180   21.196   15.287   0.6903   15.939   0.6649 -0.6522360 0.9584339 
1 1 1  -10   10   35 o   13.794   0.4985  191.278   13.749  191.023   19.686  191.520   19.211   13.784   0.7141   13.804   0.6959 -0.1978016E-01 0.9970780 
1 1 1  -10   10   36 f   18.257   0.4783  334.993   17.464  335.766   24.814  334.233   24.583   18.277   0.6788   18.236   0.6740 0.4111862E-01 0.9566075 
1 1 1  -10   10   37 o   9.6295   0.7908   94.616   13.839   92.710   25.456   95.415   16.488   9.5311   1.3354   9.7279   0.8475 -0.1967964 1.581623 
1 1 1  -10   10   38 f   19.255   0.6363  386.339   22.109  346.124   40.172  403.812   26.480   18.469   1.0876   20.041   0.6607 -1.571980 1.272505 
1 1 1  -10   10   39 o   22.260   0.6351  506.836   25.790  485.975   46.895  515.881   30.878   21.878   1.0718   22.643   0.6819 -0.7652435 1.270278 
1 1 1  -10   10   40 o   8.8118   0.7681   78.097   13.295   74.239   17.078   84.034   21.183   8.5510   0.9986   9.0726   1.1674 -0.5215883 1.536242 
1 1 1  -10   10   41 o   16.415   0.6114  280.608   19.055  301.240   24.030  245.652   31.277   17.287   0.6950   15.543   1.0062 1.743915 1.222859 
1 1 1  -10   10   42 o   23.862   0.6002  582.577   27.381  596.670   34.287  557.770   45.491   24.314   0.7051   23.411   0.9716 0.9029102 1.200472 
1 1 1  -10   10   43 o   7.1836   0.8517   54.865   11.709   67.599   16.542   42.079   16.576   8.1252   1.0179   6.2420   1.3657 1.883271 1.703325 
1 1 1  -10   10   44 o   23.998   0.6358  575.059   28.503  552.759   34.327  624.567   51.148   23.347   0.7351   24.649   1.0375 -1.301517 1.271562 
1 1 1  -10   10   45 o   13.371   0.7311  180.122   17.971  173.282   21.372  196.630   33.200   13.028   0.8202   13.714   1.2104 -0.6860065 1.462133 
1 1 1  -10   10   46 o   23.129   0.6460  544.398   27.641  534.695   33.183  566.389   49.958   22.917   0.7240   23.342   1.0701 -0.4248657 1.292024 
1 1 1  -10   10   47 o   6.3536   1.0216   47.905   12.800   31.391   21.085   57.542   16.107   5.2965   1.7302   7.4108   1.0867 -2.114215 2.043155 
1 1 1  -10   10   48 f   15.471   0.6137  249.015   18.243  246.676   30.178  250.362   22.902   15.332   0.9841   15.610   0.7336 -0.2782488 1.227466 
1 1 1  -10   10   49 o   9.9075   1.0301  114.689   18.852  128.584   24.445   94.298   29.612   10.945   1.1167   8.8698   1.7314 2.075414 2.060270 
1 1 1  -10   10   50 o   4.0859   1.0737   15.451   13.680   29.004   16.521 -14.1022   24.397   4.9327   1.5223   3.2392   1.5147 1.693408 2.147493 
1 1 1  -10   10   51 o   5.2533   1.1684   36.051   13.785   40.212   16.423   26.125   25.362   5.7788   1.4289   4.7277   1.8491 1.051126 2.336865 
1 1 1  -10   11    1 o   31.055   0.5164  965.336   32.072  971.855   45.219  958.737   45.496   31.160   0.7256   30.949   0.7350 0.2113762 1.032822 
1 1 1  -10   11    2 o   33.330   0.5276  1112.11   35.167  1130.89   49.653  1093.20   49.815   33.613   0.7386   33.047   0.7537 0.5655365 1.055267 
1 1 1  -10   11    3 o   35.000   0.5342  1226.58   37.380  1252.20   52.620  1200.48   53.111   35.369   0.7439   34.630   0.7668 0.7390938 1.068338 
1 1 1  -10   11    4 o   28.341   0.4863  805.207   27.510  854.879   38.685  754.388   39.130   29.227   0.6618   27.454   0.7126 1.773176 0.9725363 
1 1 1  -10   11    5 o   22.165   0.4481  491.830   19.834  456.207   27.870  528.388   28.233   21.351   0.6526   22.979   0.6143 -1.628052 0.8962867 
1 1 1  -10   11    6 o   50.521   0.6512  2555.78   65.789  2492.23   92.629  2620.48   93.456   49.887   0.9284   51.155   0.9135 -1.268562 1.302425 
1 1 1  -10   11    7 o   54.637   0.6851  2990.27   74.852  3042.62  105.460  2937.12  106.258   55.120   0.9566   54.154   0.9811 0.9660873 1.370290 
1 1 1  -10   11    8 o   60.165   0.7339  3625.67   88.305  3612.41  124.404  3639.13  125.366   60.054   1.0358   60.275   1.0399 -0.2212791 1.467753 
1 1 1  -10   11    9 o  101.506   1.1397 10343.73  231.318 10070.70  326.502 10618.87  327.766  100.157   1.6300  102.855   1.5933 -2.698700 2.279359 
1 1 1  -10   11   10 o   37.080   0.5229  1376.39   38.766  1390.98   54.261  1361.18   55.403   37.281   0.7277   36.879   0.7512 0.4025726 1.045856 
1 1 1  -10   11   11 o   36.828   0.5183  1357.44   38.168  1359.28   53.399  1355.53   54.576   36.854   0.7245   36.803   0.7415 0.5152130E-01 1.036635 
1 1 1  -10   11   12 o   25.705   0.5393  668.880   26.415  635.833   44.182  687.263   32.952   25.202   0.8766   26.208   0.6287 -1.006479 1.078698 
1 1 1  -10   11   13 o   53.163   0.7957  2820.65   80.378  2865.22  137.539  2797.53   99.054   53.466   1.2862   52.859   0.9370 0.6067505 1.591314 
1 1 1  -10   11   14 o   86.450   1.2148  7559.26  197.708  7346.18  340.831  7667.32  242.717   85.461   1.9941   87.440   1.3879 -1.978828 2.429533 
1 1 1  -10   11   15 o   28.951   0.5437  821.760   30.316  901.471   51.203  778.737   37.617   30.007   0.8532   27.896   0.6743 2.111223 1.087454 
1 1 1  -10   11   16 o   39.459   0.6719  1578.27   49.441  1613.07   60.276  1506.72   86.433   40.143   0.7508   38.775   1.1146 1.368713 1.343826 
1 1 1  -10   11   17 o   60.543   0.8801  3644.05  100.690  3581.62  123.096  3770.28  175.037   59.792   1.0294   61.294   1.4278 -1.502472 1.760217 
1 1 1  -10   11   18 o   31.349   0.5954  996.581   34.934  1020.93   42.757  947.686   60.588   31.939   0.6694   30.758   0.9849 1.181244 1.190836 
1 1 1  -10   11   19 o   41.382   0.6892  1731.54   53.538  1762.60   65.597  1669.56   92.657   41.957   0.7817   40.806   1.1353 1.150864 1.378430 
1 1 1  -10   11   20 o   32.644   0.5995  1065.42   37.022  1073.21   63.806  1061.47   45.455   32.726   0.9749   32.563   0.6980 0.1631050 1.198959 
1 1 1  -10   11   21 o   26.735   0.5526  706.821   27.991  743.629   48.584  688.533   34.245   27.244   0.8917   26.227   0.6529 1.017096 1.105128 
1 1 1  -10   11   22 o   33.637   0.7163  1132.72   48.146  1069.77   66.744  1201.01   69.518   32.663   1.0217   34.611   1.0043 -1.947254 1.432629 
1 1 1  -10   11   23 o   37.470   0.7591  1408.62   56.864  1407.34   79.249  1409.98   81.641   37.454   1.0580   37.485   1.0890 -0.3153992E-01 1.518261 
1 1 1  -10   11   24 o   15.682   0.6650  245.013   20.774  218.314   28.150  276.941   30.783   14.750   0.9542   16.615   0.9264 -1.864497 1.329960 
1 1 1  -10   11   25 o   20.262   0.6433  408.539   25.899  348.304   35.055  480.938   38.432   18.629   0.9409   21.895   0.8776 -3.266632 1.286651 
1 1 1  -10   11   26 o   33.649   0.6314  1157.67   39.898  1073.42   68.248  1201.41   49.177   32.678   1.0442   34.620   0.7102 -1.941536 1.262888 
1 1 1  -10   11   27 o   17.366   0.5476  302.328   17.996  303.360   30.953  301.802   22.118   17.378   0.8906   17.353   0.6373 0.2587509E-01 1.095104 
1 1 1  -10   11   28 o   3.2193   0.9268   4.3799   9.0136   2.4416   15.604   5.3505   11.042   3.3574   1.3994   3.0811   1.2155 0.2763193 1.853580 
1 1 1  -10   11   29 o   4.3168   0.8488   18.453   8.7305   2.9567   12.792   31.965   11.945   3.1006   1.2775   5.5331   1.1179 -2.432514 1.697525 
1 1 1  -10   11   30 o   22.855   0.4636  523.987   21.190  517.502   30.086  530.370   29.850   22.714   0.6623   22.996   0.6490 -0.2820568 0.9272656 
1 1 1  -10   11   31 o   6.3184   0.7802   40.900   9.6591   42.627   13.860   39.269   13.469   6.4985   1.0664   6.1384   1.1391 0.3601308 1.560318 
1 1 1  -10   11   32 o   25.364   0.4760  645.610   24.147  647.368   34.302  643.883   33.998   25.398   0.6753   25.330   0.6711 0.6790733E-01 0.9520250 
1 1 1  -10   11   33 o   10.385   0.5594  108.275   11.565  123.391   16.760   94.537   15.978   11.078   0.7564   9.6922   0.8243 1.386263 1.118745 
1 1 1  -10   11   34 o   6.6245   0.7963   46.036   10.108   36.909   14.675   54.273   13.942   5.9159   1.2777   7.3332   0.9506 -1.417310 1.592541 
1 1 1  -10   11   35 o   23.205   0.4782  541.124   22.190  547.607   31.466  534.711   31.298   23.343   0.6740   23.066   0.6784 0.2772503 0.9563266 
1 1 1  -10   11   36 o   28.630   0.5000  824.252   28.628  840.063   40.674  808.730   40.300   28.903   0.7036   28.358   0.7106 0.5457096 0.9999951 
1 1 1  -10   11   37 o   19.322   0.5907  361.939   21.371  417.550   38.693  337.529   25.636   20.326   0.9518   18.319   0.6997 2.006615 1.181328 
1 1 1  -10   11   38 o   3.2053   1.0038  -6.6531   11.471   3.1805   21.737 -10.4488   13.505   3.9059   1.6415   2.5046   1.1558 1.401292 2.007626 
1 1 1  -10   11   39 o   28.336   0.6060  814.667   32.831  823.280   40.957  799.183   54.915   28.590   0.7163   28.081   0.9778 0.5083103 1.212070 
1 1 1  -10   11   40 o   6.4916   0.9586   42.066   12.307   26.269   15.962   65.226   19.327   4.9985   1.4869   7.9847   1.2103 -2.986202 1.917178 
1 1 1  -10   11   41 o   18.977   0.5820  364.254   21.301  363.891   26.797  364.878   35.105   18.993   0.7054   18.960   0.9258 0.3330421E-01 1.163903 
1 1 1  -10   11   42 o   16.454   0.5187  274.739   17.002  251.937   24.373  296.353   23.730   15.777   0.7724   17.131   0.6926 -1.354486 1.037455 
1 1 1  -10   11   43 o   22.924   0.5023  532.143   23.020  521.389   32.751  542.643   32.362   22.690   0.7217   23.157   0.6987 -0.4669495 1.004537 
1 1 1  -10   11   44 o   14.569   0.5412  215.577   15.743  232.522   22.555  199.479   21.984   15.133   0.7452   14.005   0.7849 1.128016 1.082322 
1 1 1  -10   11   45 o   32.837   0.6881  1104.74   42.120  1093.64   50.994  1128.59   74.722   32.753   0.7785   32.920   1.1349 -0.1674805 1.376219 
1 1 1  -10   11   46 o   13.922   0.6872  182.940   17.839  155.449   21.107  251.696   33.380   12.304   0.8577   15.541   1.0739 -3.237343 1.374412 
1 1 1  -10   11   47 o   10.924   0.8698  125.926   18.866  117.543   24.936  137.149   28.852   10.528   1.1843   11.321   1.2743 -0.7933111 1.739618 
1 1 1  -10   11   48 o   6.8593   1.2323   56.555   16.688   55.531   21.452   58.123   26.558   6.8722   1.5920   6.8465   1.8815 0.2571201E-01 2.464611 
1 1 1  -10   11   49 o   4.1141   1.1837   12.852   14.901   9.9014   18.890   17.712   24.245   3.7917   1.5561   4.4364   1.7841 -0.6446691 2.367387 
1 1 1  -10   11   50 o   3.3645   0.9447   6.2420   10.536  -8.1416   15.809   17.735   14.131   2.7144   1.2519   4.0146   1.4151 -1.300156 1.889393 
1 1 1  -10   11   51 o   10.682   0.8066  126.961   15.736  127.011   28.459  126.940   18.885   10.451   1.3616   10.914   0.8652 -0.4627905 1.613241 
1 1 1  -10   12    1 o   46.112   0.6293  2129.94   58.003  2210.30   81.883  2049.00   82.174   46.986   0.8713   45.237   0.9083 1.749237 1.258644 
1 1 1  -10   12    2 o   7.7607   0.5404   60.277   8.3841   60.496   12.035   60.070   11.687   7.7743   0.7740   7.7471   0.7543 0.2723980E-01 1.080742 
1 1 1  -10   12    3 o   21.798   0.4602  475.645   20.050  493.604   28.340  457.650   28.368   22.210   0.6380   21.386   0.6633 0.8247395 0.9203047 
1 1 1  -10   12    4 o   74.285   0.8767  5531.60  130.248  5590.31  183.788  5472.36  184.611   74.683   1.2305   73.888   1.2493 0.7946472 1.753484 
1 1 1  -10   12    5 o   69.920   0.8305  4898.90  116.132  4881.67  163.952  4916.23  164.520   69.797   1.1745   70.044   1.1744 -0.2466278 1.660924 
1 1 1  -10   12    6 f   67.721   0.8142  4595.31  110.267  4623.75  155.513  4566.57  156.373   67.933   1.1446   67.510   1.1582 0.4229050 1.628325 
1 1 1  -10   12    7 f   19.049   0.4323  364.085   16.425  388.463   22.962  338.545   23.503   19.705   0.5827   18.394   0.6389 1.310482 0.8646796 
1 1 1  -10   12    8 o   38.833   0.5472  1511.76   42.430  1596.61   59.601  1424.57   60.416   39.941   0.7461   37.726   0.8007 2.215660 1.094465 
1 1 1  -10   12    9 o   63.031   0.7562  3979.52   95.321  3970.68  134.183  3988.54  135.435   62.961   1.0656   63.101   1.0732 -0.1407013 1.512344 
1 1 1  -10   12   10 o   67.789   0.7979  4603.29  108.167  4519.93  152.201  4688.35  153.755   67.168   1.1330   68.409   1.1238 -1.240990 1.595792 
1 1 1  -10   12   11 o   32.101   0.5828  1028.75   35.772  1040.57   60.338  1022.34   44.420   32.238   0.9358   31.963   0.6949 0.2748051 1.165588 
1 1 1  -10   12   12 o   61.131   0.8901  3727.21  103.365  3803.56  177.195  3687.83  127.262   61.582   1.4387   60.680   1.0486 0.9022102 1.780290 
1 1 1  -10   12   13 o   57.136   0.8457  3265.25   91.697  3292.52  157.048  3251.14  112.949   57.297   1.3705   56.975   0.9912 0.3216324 1.691358 
1 1 1  -10   12   14 o   38.317   0.6522  1484.57   47.360  1424.73   80.319  1516.46   58.638   37.710   1.0650   38.923   0.7533 -1.213436 1.304425 
1 1 1  -10   12   15 o   31.584   0.6833  999.012   43.157  989.674   60.393  1008.76   61.693   31.434   0.9606   31.735   0.9720 -0.3009892 1.366614 
1 1 1  -10   12   16 o   10.797   0.6674  116.991   14.114  150.085   20.578   87.593   19.395   12.243   0.8404   9.3504   1.0371 2.893029 1.334869 
1 1 1  -10   12   17 o   30.155   0.6680  910.887   40.284  922.280   56.861  899.406   57.079   30.345   0.9369   29.966   0.9524 0.3794556 1.336003 
1 1 1  -10   12   18 o   42.121   0.7953  1779.39   66.970  1835.32   94.608  1723.22   94.811   42.786   1.1056   41.455   1.1435 1.330933 1.590601 
1 1 1  -10   12   19 o   53.381   0.8069  2847.25   81.523  2890.05  140.613  2825.58  100.056   53.658   1.3103   53.105   0.9421 0.5537262 1.613776 
1 1 1  -10   12   20 o   29.488   0.5713  865.126   31.951  889.069   55.045  852.960   39.238   29.787   0.9240   29.190   0.6721 0.5971432 1.142589 
1 1 1  -10   12   21 o   46.666   0.7460  2203.41   65.554  2125.50  112.756  2243.19   80.569   46.014   1.2252   47.318   0.8514 -1.303844 1.491968 
1 1 1  -10   12   22 o   20.902   0.4446  437.397   18.585  436.989   26.302  437.805   26.265   20.893   0.6295   20.912   0.6280 -0.1955223E-01 0.8891457 
1 1 1  -10   12   23 o   28.239   0.5859  792.718   30.973  780.590   37.537  818.593   54.827   27.916   0.6723   28.562   0.9598 -0.6467628 1.171835 
1 1 1  -10   12   24 o   30.860   0.6068  947.771   35.072  934.343   42.538  976.277   61.978   30.537   0.6965   31.183   0.9938 -0.6460133 1.213548 
1 1 1  -10   12   25 o   29.432   0.6066  869.896   33.298  871.186   40.390  867.161   58.832   29.484   0.6849   29.380   1.0012 0.1042385 1.213100 
1 1 1  -10   12   26 o   37.094   0.6602  1399.55   46.053  1331.25   79.112  1434.56   56.639   36.369   1.0876   37.818   0.7488 -1.448509 1.320480 
1 1 1  -10   12   27 o   12.798   0.5912  167.990   14.015  154.952   24.561  174.284   17.066   12.411   0.9895   13.185   0.6472 -0.7738438 1.182336 
1 1 1  -10   12   28 o   25.790   0.5762  678.079   27.968  637.947   47.824  698.938   34.479   25.181   0.9496   26.400   0.6530 -1.218302 1.152467 
1 1 1  -10   12   29 o   20.431   0.5456  418.841   21.224  419.841   36.039  418.310   26.260   20.437   0.8817   20.425   0.6429 0.1275635E-01 1.091170 
1 1 1  -10   12   30 o   18.639   0.5319  342.661   19.250  324.233   24.176  374.585   31.820   17.975   0.6725   19.303   0.8242 -1.328373 1.063751 
1 1 1  -10   12   31 f   28.692   0.5832  824.685   32.052  816.893   39.860  838.939   53.915   28.524   0.6987   28.861   0.9341 -0.3367367 1.166476 
1 1 1  -10   12   32 o   7.7842   0.6724   62.959   10.099   45.595   14.644   78.709   13.946   6.7194   1.0897   8.8490   0.7880 -2.129651 1.344761 
1 1 1  -10   12   33 o   15.902   0.4766  254.019   15.157  255.733   21.489  252.321   21.384   15.955   0.6734   15.848   0.6746 0.1069117 0.9532115 
1 1 1  -10   12   34 o   20.248   0.4690  411.872   18.979  434.303   27.043  390.101   26.643   20.793   0.6503   19.703   0.6761 1.090101 0.9380815 
1 1 1  -10   12   35 o   4.4497   0.9133   18.505   9.6695   33.872   13.961   4.3380   13.405   5.6618   1.2648   3.2375   1.3177 2.424238 1.826532 
1 1 1  -10   12   36 o   17.688   0.6072  312.382   19.973  324.119   35.812  307.083   24.064   17.900   1.0003   17.476   0.6885 0.4241600 1.214341 
1 1 1  -10   12   37 o   18.180   0.6430  343.173   21.175  311.369   38.371  357.100   25.391   17.515   1.0954   18.844   0.6737 -1.328661 1.285967 
1 1 1  -10   12   38 o   7.1885   0.9584   77.935   13.495  -0.7082   26.006  106.916   15.787   4.0772   1.7569   10.300   0.7664 -6.222515 1.916776 
1 1 1  -10   12   39 o   18.721   0.5619  342.192   20.593  300.198   26.064  411.961   33.595   17.251   0.7554   20.190   0.8320 -2.939203 1.123740 
1 1 1  -10   12   40 o   16.328   0.6181  268.862   19.339  266.151   24.065  273.804   32.493   16.241   0.7409   16.415   0.9897 -0.1743736 1.236293 
1 1 1  -10   12   41 o   31.132   0.6228  965.569   37.299  921.727   46.295  1046.68   62.968   30.197   0.7666   32.068   0.9818 -1.871683 1.245593 
1 1 1  -10   12   42 o   9.1086   0.6901   84.758   12.569   82.563   17.748   86.966   17.803   8.9881   0.9873   9.2292   0.9645 -0.2410746 1.380218 
1 1 1  -10   12   43 o   12.059   0.7439  139.290   16.690  123.561   19.780  178.176   31.100   11.003   0.8989   13.115   1.1857 -2.111946 1.487895 
1 1 1  -10   12   44 o   29.299   0.6704  879.666   36.461  876.162   44.043  887.298   64.998   29.351   0.7503   29.246   1.1112 0.1048565 1.340784 
1 1 1  -10   12   45 f   18.457   0.6678  351.343   22.606  352.155   27.098  349.484   41.000   18.601   0.7284   18.313   1.1194 0.2879734 1.335568 
1 1 1  -10   12   46 o   10.278   0.8247  107.118   15.587  101.039   18.485  122.082   29.000   9.8845   0.9350   10.671   1.3588 -0.7865934 1.649457 
1 1 1  -10   12   47 o   6.9764   1.1051   51.133   13.918   43.886   16.395   69.824   26.330   6.2586   1.3495   7.6943   1.7504 -1.435761 2.210256 
1 1 1  -10   12   48 o   6.3679   0.9928   51.177   12.495   27.573   20.709   64.687   15.667   4.9158   1.7144   7.8200   1.0018 -2.904157 1.985599 
1 1 1  -10   12   49 o   13.663   0.6964  197.248   17.625  202.245   31.531  194.978   21.255   13.633   1.1565   13.694   0.7761 -0.6148624E-01 1.392731 
1 1 1  -10   12   50 o   10.587   0.8261  127.491   15.663  114.082   28.287  133.420   18.810   9.9253   1.4250   11.249   0.8361 -1.323499 1.652187 
1 1 1  -10   12   51 o   11.490   0.7581  142.324   16.170  156.141   29.185  136.204   19.423   11.686   1.2487   11.293   0.8599 0.3932209 1.516146 
1 1 1  -10   13    1 o   58.848   0.7344  3468.66   86.438  3482.48  122.060  3454.75  122.425   58.966   1.0350   58.730   1.0423 0.2358360 1.468862 
1 1 1  -10   13    2 o   5.0574   0.7208   26.652   7.1011   21.725   10.504   30.800   9.6371   4.5682   1.1504   5.5467   0.8687 -0.9785099 1.441529 
1 1 1  -10   13    3 o   43.394   0.5999  1886.00   52.033  1949.55   73.336  1821.58   73.837   44.131   0.8309   42.656   0.8655 1.474751 1.199765 
1 1 1  -10   13    4 f   25.770   0.4738  664.805   24.407  685.306   34.428  644.093   34.605   26.170   0.6578   25.370   0.6820 0.7997169 0.9475207 
1 1 1  -10   13    5 o   37.591   0.5463  1414.97   41.054  1456.12   57.805  1373.07   58.317   38.143   0.7577   37.038   0.7873 1.104946 1.092677 
1 1 1  -10   13    6 o   24.809   0.4622  616.143   22.921  628.825   32.165  603.059   32.671   25.069   0.6415   24.549   0.6654 0.5195141 0.9243070 
1 1 1  -10   13    7 o   78.297   0.9052  6145.37  141.742  6187.80  199.833  6102.42  201.079   78.571   1.2717   78.024   1.2886 0.5464096 1.810404 
1 1 1  -10   13    8 o   42.563   0.5781  1815.87   49.141  1907.76   68.984  1721.22   70.018   43.659   0.7900   41.467   0.8443 2.191971 1.156269 
1 1 1  -10   13    9 o   74.794   0.8713  5605.88  130.339  5575.54  183.693  5636.63  184.968   74.590   1.2313   74.998   1.2332 -0.4073257 1.742669 
1 1 1  -10   13   10 o   38.632   0.6426  1474.73   47.518  1560.43   80.801  1429.42   58.751   39.473   1.0235   37.791   0.7773 1.681290 1.285213 
1 1 1  -10   13   11 o   39.648   0.7754  1573.42   61.489   0.0000   0.0000  1573.42   61.489  ?   ?    39.648   0.7754      ?      ? 
1 1 1  -10   13   12 o   40.020   0.7823  1603.26   62.619   0.0000   0.0000  1603.26   62.619  ?   ?    40.020   0.7823      ?      ? 
1 1 1  -10   13   13 o   36.553   0.7443  1337.39   54.413   0.0000   0.0000  1337.39   54.413  ?   ?    36.553   0.7443      ?      ? 
1 1 1  -10   13   14 f   17.645   0.6132  311.561   21.640   0.0000   0.0000  311.561   21.640  ?   ?    17.645   0.6132      ?      ? 
1 1 1  -10   13   15 o   18.095   0.6030  327.786   21.821  333.357   31.061  322.358   30.661   18.247   0.8511   17.943   0.8544 0.3036270 1.206007 
1 1 1  -10   13   16 o   61.665   1.0556  3822.90  130.022  4016.60  183.062  3625.70  184.706   63.251   1.4471   60.079   1.5372 3.171894 2.111184 
1 1 1  -10   13   17 o   53.450   0.9375  2867.47  100.209  2810.51  141.146  2925.37  142.296   52.914   1.3337   53.987   1.3179 -1.072807 1.875009 
1 1 1  -10   13   18 o   30.408   0.5835  929.749   33.394  937.192   40.913  914.893   57.799   30.598   0.6685   30.217   0.9564 0.3818302 1.166905 
1 1 1  -10   13   19 o   46.563   0.6043  2172.93   56.245  2248.76   79.386  2096.50   79.700   47.381   0.8377   45.745   0.8711 1.635284 1.208583 
1 1 1  -10   13   20 o   48.125   0.6181  2320.99   59.475  2375.47   84.020  2266.27   84.202   48.692   0.8628   47.557   0.8853 1.134716 1.236149 
1 1 1  -10   13   21 o   3.8778   0.8311   13.813   7.8906   2.2554   11.379   24.518   10.951   2.9097   1.2024   4.8459   1.1476 -1.936117 1.662214 
1 1 1  -10   13   22 o   66.185   0.7869  4400.44  104.160  4369.49  147.219  4431.45  147.391   65.951   1.1161   66.419   1.1096 -0.4677200 1.573792 
1 1 1  -10   13   23 o   3.2819   0.9736   0.2276   9.7584  -2.6322   11.439   7.8734   18.703   2.6225   1.1472   3.9413   1.5733 -1.318739 1.947109 
1 1 1  -10   13   24 o   48.492   0.7700  2351.94   70.224  2328.65   85.608  2399.85  122.781   48.170   0.8886   48.814   1.2576 -0.6437035 1.539902 
1 1 1  -10   13   25 o   8.8656   0.7403   76.633   11.911   73.495   14.006   84.831   22.637   8.5577   0.8183   9.1734   1.2338 -0.6156235 1.480536 
1 1 1  -10   13   26 o   32.777   0.6241  1070.53   38.360  1054.33   46.567  1104.72   67.660   32.421   0.7182   33.134   1.0210 -0.7137032 1.248281 
1 1 1  -10   13   27 o   18.140   0.5706  347.948   19.098  281.241   32.361  383.599   23.658   16.718   0.9678   19.562   0.6047 -2.843706 1.141209 
1 1 1  -10   13   28 o   24.313   0.5615  599.130   25.839  576.036   43.941  611.337   31.947   23.935   0.9179   24.691   0.6469 -0.7566891 1.122994 
1 1 1  -10   13   29 o   10.059   0.6586  102.202   12.451  100.747   21.613  102.924   15.233   9.9940   1.0813   10.124   0.7523 -0.1299448 1.317247 
1 1 1  -10   13   30 o   32.454   0.5103  1058.22   33.110  1029.36   46.941  1086.79   46.710   32.011   0.7332   32.897   0.7099 -0.8856163 1.020593 
1 1 1  -10   13   31 o   3.5939   0.9264   10.689   8.6478   9.8953   12.513   11.415   11.965   3.5540   1.3202   3.6339   1.2998 -0.7985830E-01 1.852717 
1 1 1  -10   13   32 o   7.0096   0.7466   51.953   9.8606   39.436   14.509   62.696   13.442   6.1294   1.2264   7.8898   0.8519 -1.760396 1.493198 
1 1 1  -10   13   33 o   8.4010   0.6337   71.233   10.634   69.501   15.310   72.847   14.781   8.3002   0.9223   8.5018   0.8693 -0.2016144 1.267369 
1 1 1  -10   13   34 o   6.8253   0.7619   48.448   9.8730   62.727   14.186   35.037   13.749   7.8851   0.8996   5.7655   1.2298 2.119560 1.523730 
1 1 1  -10   13   35 o   14.293   0.4975  205.840   14.192  192.743   20.234  218.521   19.911   13.841   0.7309   14.744   0.6752 -0.9030809 0.9950570 
1 1 1  -10   13   36 o   21.740   0.5905  460.701   23.887  519.734   43.581  435.349   28.560   22.673   0.9611   20.807   0.6863 1.866632 1.180958 
1 1 1  -10   13   37 o   18.032   0.6270  324.093   21.162  341.115   37.608  316.205   25.599   18.342   1.0252   17.721   0.7223 0.6211815 1.254049 
1 1 1  -10   13   38 o   25.148   0.7189  644.350   35.916  615.350   53.253  668.548   48.644   24.602   1.0823   25.693   0.9466 -1.090899 1.437868 
1 1 1  -10   13   39 o   24.139   0.7002  587.213   33.806  587.213   33.806   0.0000   0.0000   24.139   0.7002  ?   ?       ?      ? 
1 1 1  -10   13   40 o   16.126   0.7311  262.496   23.582  262.496   23.582   0.0000   0.0000   16.126   0.7311  ?   ?       ?      ? 
1 1 1  -10   13   41 o   12.011   0.7948  152.014   17.082  157.681   20.325  138.382   31.522   12.474   0.8147   11.548   1.3648 0.9258032 1.589520 
1 1 1  -10   13   42 o   15.628   0.6882  249.467   19.546  248.984   23.239  250.633   36.137   15.675   0.7412   15.580   1.1597 0.9554482E-01 1.376392 
1 1 1  -10   13   43 o   5.4628   1.1993   32.416   13.742   33.570   16.234   29.497   25.813   5.5361   1.4492   5.3895   1.9111 0.1465721 2.398501 
1 1 1  -10   13   44 o   9.2152   0.6887   87.662   12.659   81.211   17.997   93.981   17.811   8.8673   1.0148   9.5630   0.9313 -0.6957712 1.377314 
1 1 1  -10   13   45 o   12.917   0.7209  160.590   17.317  141.470   20.504  208.169   32.344   11.734   0.8737   14.099   1.1471 -2.364369 1.441889 
1 1 1  -10   13   46 o   12.089   0.7507  153.682   16.653  154.722   20.015  151.341   30.022   12.268   0.8157   11.910   1.2604 0.3579149 1.501315 
1 1 1  -10   13   47 o   3.7546   1.1014   8.8170   12.620   10.646   14.719   3.7435   24.518   3.6116   1.4097   3.8975   1.6926 -0.2858827 2.202784 
1 1 1  -10   13   48 o   5.7437   1.0300   39.628   11.835   32.094   19.124   44.305   15.066   5.2023   1.6430   6.2852   1.2426 -1.082932 2.059977 
1 1 1  -10   13   49 o   2.9087   0.9522  -7.0120   11.516  -7.8790   22.643  -6.7095   13.376   3.2850   1.5089   2.5323   1.1619 0.7526903 1.904438 
1 1 1  -10   13   50 o   4.3493   1.1496   20.560   12.552   25.515   23.286   18.530   14.902   4.6434   1.7838   4.0551   1.4506 0.5882683 2.299207 
1 1 1  -10   14    1 o   4.1385   0.8209   17.122   7.1861   22.977   10.684   12.286   9.7110   4.6959   1.1473   3.5811   1.1744 1.114840 1.641822 
1 1 1  -10   14    2 o   46.956   0.6332  2207.49   59.456  2242.11   84.091  2172.88   84.076   47.325   0.8885   46.588   0.9023 0.7372131 1.266324 
1 1 1  -10   14    3 o   65.869   0.7992  4347.36  105.263  4442.28  148.619  4251.81  149.110   66.592   1.1159   65.146   1.1444 1.446213 1.598409 
1 1 1  -10   14    4 o   41.512   0.5814  1725.82   48.247  1782.80   67.973  1667.96   68.493   42.204   0.8053   40.821   0.8390 1.383472 1.162894 
1 1 1  -10   14    5 f   72.770   0.8612  5307.06  125.325  5385.11  176.814  5228.27  177.663   73.309   1.2060   72.230   1.2298 1.078423 1.722446 
1 1 1  -10   14    6 f   40.327   0.6942  1639.15   52.941  1595.51   90.528  1661.83   65.264   39.908   1.1342   40.747   0.8008 -0.8395538 1.388455 
1 1 1  -10   14    7 o   84.965   1.2037  7298.35  192.564  7102.26  332.001  7397.76  236.388   84.038   1.9753   85.893   1.3761 -1.854683 2.407363 
1 1 1  -10   14    8 o   76.287   1.0816  5808.09  156.451  5942.06  269.361  5739.89  192.193   76.905   1.7512   75.669   1.2700 1.236191 2.163250 
1 1 1  -10   14    9 o   37.625   0.6501  1404.69   46.618  1459.57   79.696  1376.15   57.477   38.171   1.0439   37.079   0.7751 1.092354 1.300202 
1 1 1  -10   14   10 o   45.383   0.8512  2062.13   77.259   0.0000   0.0000  2062.13   77.259  ?   ?    45.383   0.8512      ?      ? 
1 1 1  -10   14   11 o   39.637   0.7864  1572.76   62.342   0.0000   0.0000  1572.76   62.342  ?   ?    39.637   0.7864      ?      ? 
1 1 1  -10   14   12 o   45.935   0.8599  2112.73   79.001   0.0000   0.0000  2112.73   79.001  ?   ?    45.935   0.8599      ?      ? 
1 1 1  -10   14   13 o   78.598   1.2856  6195.19  202.084   0.0000   0.0000  6195.19  202.084  ?   ?    78.598   1.2856      ?      ? 
1 1 1  -10   14   14 o   60.533   0.8865  3643.24  100.850  3584.29  122.656  3766.24  177.188   59.812   1.0253   61.254   1.4463 -1.441860 1.772912 
1 1 1  -10   14   15 o   23.618   0.5514  567.113   23.958  581.177   28.904  536.241   42.825   24.099   0.5997   23.137   0.9255 0.9621105 1.102791 
1 1 1  -10   14   16 o   53.635   0.8228  2896.23   82.585  2916.92  100.618  2853.51  144.572   53.958   0.9324   53.312   1.3559 0.6456718 1.645540 
1 1 1  -10   14   17 o   90.267   1.2687  8242.86  215.062  8311.99  263.026  8103.43  373.553   90.955   1.4459   89.579   2.0850 1.375961 2.537340 
1 1 1  -10   14   18 o   6.5890   0.6026   43.498   7.9331   43.392   11.468   43.595   10.985   6.5810   0.8713   6.5970   0.8326 -0.1595640E-01 1.205169 
1 1 1  -10   14   19 o   17.188   0.4250  295.663   14.602  309.074   20.790  282.607   20.514   17.573   0.5915   16.803   0.6104 0.7697334 0.8500305 
1 1 1  -10   14   20 o   20.759   0.4383  431.917   18.167  458.946   25.649  404.709   25.734   21.412   0.5990   20.105   0.6400 1.306452 0.8765354 
1 1 1  -10   14   21 o   18.967   0.4395  360.259   16.672  358.456   23.511  362.084   23.646   18.919   0.6214   19.015   0.6218 -0.9547615E-01 0.8790301 
1 1 1  -10   14   22 o   18.133   0.4390  329.401   15.911  315.378   22.450  343.551   22.553   17.745   0.6326   18.521   0.6088 -0.7767143 0.8779842 
1 1 1  -10   14   23 o   11.626   0.4890  136.231   11.299  120.661   16.166  151.100   15.798   10.971   0.7368   12.281   0.6432 -1.309703 0.9780255 
1 1 1  -10   14   24 o   45.200   0.7346  2038.70   62.497  2008.05   76.152  2101.94  109.379   44.726   0.8513   45.675   1.1974 -0.9486618 1.469160 
1 1 1  -10   14   25 o   7.5916   0.8074   54.891   11.114   50.944   12.986   65.699   21.491   7.1200   0.9119   8.0632   1.3326 -0.9432073 1.614790 
1 1 1  -10   14   26 o   29.553   0.6036  870.108   33.405  856.579   40.499  898.906   59.088   29.221   0.6930   29.886   0.9886 -0.6645031 1.207261 
1 1 1  -10   14   27 o   13.143   0.5828  174.444   14.419  170.762   24.912  176.299   17.682   13.028   0.9561   13.258   0.6668 -0.2299271 1.165638 
1 1 1  -10   14   28 o   37.610   0.6704  1447.05   47.366  1353.40   81.125  1495.48   58.343   36.628   1.1074   38.592   0.7559 -1.964634 1.340811 
1 1 1  -10   14   29 o   27.341   0.5789  752.883   29.973  748.014   51.342  755.400   36.917   27.249   0.9421   27.433   0.6729 -0.1837845 1.157712 
1 1 1  -10   14   30 o   22.046   0.5747  503.840   23.614  444.239   40.374  534.833   29.114   21.002   0.9612   23.091   0.6304 -2.089006 1.149482 
1 1 1  -10   14   31 o   22.221   0.4666  495.605   20.726  516.784   29.580  475.181   29.048   22.688   0.6519   21.753   0.6677 0.9344769 0.9331419 
1 1 1  -10   14   32 o   32.511   0.5145  1062.69   33.451  1059.15   47.536  1066.16   47.081   32.456   0.7323   32.565   0.7229 -0.1095009 1.029000 
1 1 1  -10   14   33 o   4.4915   0.9348   19.949   9.7096   31.520   13.660   8.1338   13.804   5.4596   1.2743   3.5233   1.3680 1.936331 1.869505 
1 1 1  -10   14   34 o   19.952   0.4807  400.226   19.166  379.415   26.972  421.452   27.240   19.426   0.6942   20.479   0.6651 -1.052410 0.9613960 
1 1 1  -10   14   35 o   21.491   0.6195  470.491   24.380  454.581   44.140  477.476   29.246   21.187   1.0417   21.794   0.6710 -0.6067009 1.239048 
1 1 1  -10   14   36 o   16.612   0.7554  281.421   24.944  312.857   34.989  248.930   35.571   17.576   0.9953   15.648   1.1366 1.928049 1.510795 
1 1 1  -10   14   37 o   16.737   0.7635  284.780   25.537  295.755   35.911  273.553   36.322   17.071   1.0518   16.404   1.1071 0.6662540 1.527099 
1 1 1  -10   14   38 o   26.793   0.7167  723.539   38.402  723.539   38.402   0.0000   0.0000   26.793   0.7167  ?   ?       ?      ? 
1 1 1  -10   14   39 o   16.805   0.7224  284.871   24.279  284.871   24.279   0.0000   0.0000   16.805   0.7224  ?   ?       ?      ? 
1 1 1  -10   14   40 o   13.592   0.7828  186.849   21.280  186.849   21.280   0.0000   0.0000   13.592   0.7828  ?   ?       ?      ? 
1 1 1  -10   14   41 o   20.433   0.5084  422.470   20.709  378.502   28.919  468.748   29.669   19.332   0.7479   21.534   0.6889 -2.202173 1.016837 
1 1 1  -10   14   42 o   5.6529   1.0165   34.986   11.539   37.619   15.984   32.120   16.674   5.8807   1.3824   5.4251   1.4908 0.4555283 2.033072 
1 1 1  -10   14   43 o   8.1731   0.7767   68.986   12.650   61.284   17.382   77.660   18.446   7.6810   1.1315   8.6652   1.0644 -0.9841490 1.553452 
1 1 1  -10   14   44 o   11.425   0.6150  133.701   14.004  119.349   19.456  149.133   20.174   10.778   0.9025   12.071   0.8356 -1.293018 1.229948 
1 1 1  -10   14   45 o   4.9533   1.0182   27.139   11.074   35.564   15.388   18.086   15.950   5.6553   1.3740   4.2513   1.5029 1.403986 2.036326 
1 1 1  -10   14   46 o   11.007   0.7712  116.004   15.796   97.695   18.647  162.519   29.721   9.6766   0.9635   12.337   1.2045 -2.660722 1.542490 
1 1 1  -10   14   47 o   3.8073   1.0810   6.0189   11.950  -1.6856   14.242   24.346   21.966   2.8711   1.2672   4.7435   1.7517 -1.872372 2.162028 
1 1 1  -10   14   48 o   12.039   0.6956  151.978   16.017  161.079   27.170  147.130   19.829   12.213   1.1124   11.865   0.8356 0.3478851 1.391253 
1 1 1  -10   14   49 o   10.123   0.7901  112.364   14.941  111.742   26.018  112.670   18.251   9.9371   1.3091   10.309   0.8852 -0.3718758 1.580291 
1 1 1  -10   14   50 o   5.5777   1.1201   42.000   13.237   29.804   24.313   47.138   15.781   4.8304   1.8306   6.3250   1.2912 -1.494568 2.240143 
1 1 1  -10   15    1 o   12.229   0.4784  149.361   11.678  162.844   16.889  137.008   16.166   12.757   0.6620   11.701   0.6908 1.055994 0.9567571 
1 1 1  -10   15    2 o   7.3298   0.7066   51.125   9.6892   61.379   17.704   46.740   11.577   7.8267   1.1310   6.8329   0.8471 0.9938273 1.413101 
1 1 1  -10   15    3 o   60.170   0.9123  3631.97  103.808  3623.33  178.596  3636.38  127.570   60.090   1.4861   60.249   1.0587 -0.1593246 1.824610 
1 1 1  -10   15    4 o   40.674   0.6864  1632.95   53.267  1735.55   91.325  1580.05   65.576   41.620   1.0971   39.728   0.8253 1.891758 1.372893 
1 1 1  -10   15    5 o   15.318   0.5257  226.964   15.453  262.406   26.561  208.827   19.000   16.190   0.8203   14.446   0.6576 1.744340 1.051347 
1 1 1  -10   15    6 o   92.189   1.2926  8512.20  225.581  8650.56  388.955  8442.07  276.909   92.670   2.0986   91.707   1.5097 0.9629059 2.585231 
1 1 1  -10   15    7 o   23.920   0.5564  574.715   25.272  566.613   42.989  578.993   31.240   23.787   0.9036   24.054   0.6494 -0.2665176 1.112754 
1 1 1  -10   15    8 o   17.238   0.5156  286.538   17.165  338.891   29.132  258.695   21.245   18.399   0.7917   16.078   0.6607 2.321077 1.031137 
1 1 1  -10   15    9 o   33.725   0.7346  1138.46   49.547   0.0000   0.0000  1138.46   49.547  ?   ?    33.725   0.7346      ?      ? 
1 1 1  -10   15   10 o   5.0586   0.8601   26.534   8.4893   27.415   13.291   25.928   11.033   5.1295   1.2953   4.9876   1.1320 0.1419125 1.720198 
1 1 1  -10   15   11 o   41.305   0.6748  1701.09   53.297  1735.06   90.085  1682.79   66.107   41.612   1.0824   40.999   0.8062 0.6131096 1.349690 
1 1 1  -10   15   12 o   10.974   0.5512  122.553   11.674  112.442   18.759  128.942   14.914   10.596   0.8852   11.351   0.6569 -0.7544928 1.102323 
1 1 1  -10   15   13 o   41.206   0.6744  1698.75   53.094  1709.04   89.585  1693.18   65.919   41.291   1.0848   41.122   0.8015 0.1698685 1.348779 
1 1 1  -10   15   14 o   57.427   0.8655  3307.39   92.903  3305.22  112.833  3311.94  163.701   57.431   0.9823   57.424   1.4254 0.7621765E-02 1.731096 
1 1 1  -10   15   15 o   29.403   0.5791  863.605   31.661  859.807   38.238  871.885   56.462   29.309   0.6523   29.498   0.9571 -0.1891403 1.158230 
1 1 1  -10   15   16 o   19.320   0.5239  377.360   18.779  383.664   22.764  363.930   33.226   19.579   0.5813   19.060   0.8716 0.5197945 1.047706 
1 1 1  -10   15   17 o   15.729   0.5272  250.238   15.535  255.018   19.004  240.610   26.973   15.962   0.5953   15.497   0.8703 0.4654379 1.054411 
1 1 1  -10   15   18 o   13.631   0.4353  185.922   11.849  200.656   16.969  171.901   16.553   14.159   0.5993   13.104   0.6316 1.054416 0.8706428 
1 1 1  -10   15   19 o   47.747   0.6157  2286.48   58.755  2370.84   82.898  2201.32   83.287   48.635   0.8522   46.859   0.8887 1.775738 1.231300 
1 1 1  -10   15   20 o   23.069   0.4446  533.034   20.511  539.536   28.902  526.437   29.114   23.211   0.6226   22.926   0.6349 0.2841759 0.8892590 
1 1 1  -10   15   21 o   38.395   0.5398  1477.65   41.447  1469.99   58.490  1485.37   58.740   38.295   0.7637   38.495   0.7630 -0.1999016 1.079511 
1 1 1  -10   15   22 o   48.529   0.6242  2363.53   60.578  2375.22   85.611  2351.81   85.730   48.649   0.8799   48.408   0.8855 0.2413902 1.248311 
1 1 1  -10   15   23 o   9.0980   0.5341   83.089   9.7045   81.687   14.035   84.374   13.433   9.0236   0.7777   9.1724   0.7322 -0.1488924 1.068180 
1 1 1  -10   15   24 o   26.624   0.5903  715.704   29.171  722.477   35.308  701.140   51.777   26.845   0.6576   26.404   0.9805 0.4406586 1.180606 
1 1 1  -10   15   25 o   43.483   0.7156  1878.20   58.700  1829.14   71.509  1979.56  102.784   42.670   0.8379   44.297   1.1602 -1.626553 1.431133 
1 1 1  -10   15   26 o   27.761   0.5913  763.280   30.697  744.117   37.087  804.971   54.703   27.237   0.6808   28.285   0.9670 -1.047970 1.182620 
1 1 1  -10   15   27 o   16.625   0.5702  266.466   17.663  248.627   21.093  308.331   32.313   15.743   0.6699   17.507   0.9229 -1.763811 1.140376 
1 1 1  -10   15   28 o   18.184   0.5469  331.694   18.861  334.207   32.335  330.399   23.221   18.222   0.8872   18.146   0.6398 0.7591438E-01 1.093882 
1 1 1  -10   15   29 o   5.9621   0.9335   34.502   10.382   48.094   18.276   28.027   12.614   6.7629   1.3974   5.1613   1.2380 1.601589 1.866910 
1 1 1  -10   15   30 o   9.7870   0.6693   97.203   12.651   93.954   20.593   99.173   16.034   9.6442   1.0676   9.9298   0.8074 -0.2856340 1.338528 
1 1 1  -10   15   31 o   37.895   0.5544  1445.21   42.010  1417.47   59.539  1472.71   59.283   37.530   0.7932   38.260   0.7747 -0.7298470 1.108795 
1 1 1  -10   15   32 o   34.331   0.6651  1193.00   42.645  1198.84   51.847  1180.79   74.980   34.520   0.7510   34.143   1.0980 0.3774681 1.330282 
1 1 1  -10   15   33 o   40.608   0.7208  1665.24   54.732  1660.17   66.493  1675.91   96.380   40.594   0.8190   40.622   1.1863 -0.2762222E-01 1.441553 
1 1 1  -10   15   34 o   24.255   0.6163  596.106   27.627  600.460   33.310  586.509   49.453   24.439   0.6815   24.072   1.0272 0.3669910 1.232699 
1 1 1  -10   15   35 o   5.2702   1.2278   27.369   15.175   20.894   21.187   34.191   21.746   4.8228   1.7292   5.7176   1.7434 -0.8947840 2.455512 
1 1 1  -10   15   36 o   13.237   0.8276  178.475   21.873  165.610   30.729  191.689   31.142   12.747   1.2054   13.728   1.1342 -0.9818363 1.655130 
1 1 1  -10   15   37 o   36.008   0.8160  1323.02   58.732  1280.85   83.485  1364.34   82.640   35.425   1.1783   36.591   1.1292 -1.166611 1.632073 
1 1 1  -10   15   38 o   12.430   0.6948  161.474   16.259  172.175   20.282  142.230   27.200   13.059   0.7766   11.801   1.1524 1.257506 1.389666 
1 1 1  -10   15   39 o   18.432   0.5971  339.802   21.106  329.487   26.173  358.985   35.692   18.067   0.7243   18.796   0.9495 -0.7287579 1.194194 
1 1 1  -10   15   40 o   10.421   0.7481  106.191   15.041   93.644   18.552  130.255   25.693   9.5829   0.9680   11.260   1.1410 -1.676675 1.496251 
1 1 1  -10   15   41 f   10.244   0.6522  106.823   13.328   96.505   18.356  118.327   19.383   9.7177   0.9445   10.771   0.8997 -1.053474 1.304444 
1 1 1  -10   15   42 o   9.5654   0.6713   93.762   12.835   92.857   17.822   94.738   18.501   9.5207   0.9360   9.6101   0.9626 -0.8935833E-01 1.342592 
1 1 1  -10   15   43 f   8.4941   0.7486   76.147   12.455   87.703   16.988   62.717   18.314   9.2406   0.9192   7.7477   1.1819 1.492891 1.497268 
1 1 1  -10   15   44 o   10.553   0.6471  114.545   13.627  104.326   18.890  125.633   19.677   10.055   0.9394   11.051   0.8902 -0.9965324 1.294214 
1 1 1  -10   15   45 o   7.3043   0.8427   57.805   11.876   65.007   16.439   49.941   17.177   7.8833   1.0426   6.7253   1.3242 1.158063 1.685375 
1 1 1  -10   15   46 o   14.806   0.6798  226.719   18.440  221.532   21.970  239.084   33.920   14.663   0.7492   14.950   1.1345 -0.2873497 1.359506 
1 1 1  -10   15   47 o   4.4657   1.1594   11.645   14.929  -7.2470   18.932   42.713   24.277   3.0631   1.3967   5.8683   1.8509 -2.805136 2.318775 
1 1 1  -10   15   48 o   9.5233   1.0662  105.593   19.796   93.744   27.040  119.280   29.062   8.8436   1.5871   10.203   1.4242 -1.359409 2.132433 
1 1 1  -10   15   49 o   10.772   0.8020  127.182   16.247  131.972   28.237  124.812   19.865   10.744   1.3141   10.799   0.9197 -0.5529118E-01 1.603959 
1 1 1  -10   16    1 o   65.939   0.9882  4389.84  122.700  4281.83  211.678  4444.50  150.577   65.286   1.6212   66.593   1.1306 -1.306961 1.976461 
1 1 1  -10   16    2 o   16.574   0.5714  280.435   17.594  260.058   30.730  290.371   21.459   16.113   0.9535   17.034   0.6299 -0.9208794 1.142803 
1 1 1  -10   16    3 o   37.107   0.6621  1362.31   46.786  1433.11   80.340  1325.97   57.552   37.819   1.0622   36.394   0.7907 1.425056 1.324153 
1 1 1  -10   16    4 o   39.937   0.6922  1608.61   52.215  1564.01   89.456  1631.66   64.306   39.503   1.1323   40.371   0.7964 -0.8681259 1.384309 
1 1 1  -10   16    5 o   76.265   0.8967  5833.20  136.768  5896.39  192.927  5769.37  193.913   76.682   1.2580   75.848   1.2783 0.8338623 1.793474 
1 1 1  -10   16    6 o   21.765   0.4556  474.436   19.813  495.386   27.922  453.189   28.119   22.250   0.6275   21.280   0.6607 0.9694881 0.9111670 
1 1 1  -10   16    7 f   45.231   0.6039  2048.89   54.614  2072.86   76.641  2024.16   77.844   45.501   0.8422   44.962   0.8657 0.5392647 1.207751 
1 1 1  -10   16    8 o   18.496   0.4408  343.284   16.258  362.286   22.601  322.909   23.404   19.028   0.5939   17.963   0.6515 1.064945 0.8815292 
1 1 1  -10   16    9 o   17.735   0.5129  311.357   17.635  328.737   29.073  301.240   22.181   18.121   0.8022   17.350   0.6392 0.7707405 1.025749 
1 1 1  -10   16   10 o   6.4492   0.7174   40.696   8.7386   59.683   13.782   27.930   11.301   7.7195   0.8926   5.1789   1.1234 2.540608 1.434831 
1 1 1  -10   16   11 o   8.6080   0.6192   75.585   10.345   67.960   16.281   80.747   13.396   8.2354   0.9885   8.9807   0.7458 -0.7453089 1.238322 
1 1 1  -10   16   12 o   20.324   0.5074  405.243   20.131  450.520   32.880  378.095   25.460   21.212   0.7751   19.436   0.6550 1.776012 1.014757 
1 1 1  -10   16   13 f   91.363   1.2850  8426.02  219.933  8459.28  268.049  8357.50  384.732   91.757   1.4606   90.969   2.1146 0.7881241 2.570041 
1 1 1  -10   16   14 o   43.623   0.7115  1897.70   57.853  1880.66   69.944  1934.62  102.943   43.333   0.8070   43.913   1.1721 -0.5797958 1.423092 
1 1 1  -10   16   15 o   38.923   0.6839  1541.80   49.143  1580.94   59.464  1457.46   87.283   39.733   0.7483   38.114   1.1450 1.619396 1.367863 
1 1 1  -10   16   16 o   37.276   0.6433  1382.97   44.892  1365.82   54.445  1419.41   79.341   36.931   0.7371   37.621   1.0545 -0.6900253 1.286564 
1 1 1  -10   16   17 o   47.458   0.6102  2257.01   57.913  2257.93   81.441  2256.08   82.369   47.468   0.8579   47.447   0.8680 0.2069092E-01 1.220388 
1 1 1  -10   16   18 o   30.254   0.4783  917.680   28.908  957.574   40.650  876.861   41.118   30.921   0.6573   29.586   0.6949 1.334490 0.9565198 
1 1 1  -10   16   19 o   39.475   0.5482  1562.55   43.267  1600.51   60.897  1523.86   61.484   39.961   0.7620   38.989   0.7885 0.9716911 1.096486 
1 1 1  -10   16   20 o   10.776   0.4861  116.445   10.462  109.226   14.767  123.721   14.826   10.440   0.7072   11.113   0.6671 -0.6724749 0.9721760 
1 1 1  -10   16   21 o   13.612   0.4470  185.860   12.147  173.794   17.207  197.845   17.150   13.170   0.6533   14.053   0.6102 -0.8835688 0.8939279 
1 1 1  -10   16   22 o   34.950   0.5166  1225.44   36.096  1266.11   51.007  1184.64   51.088   35.532   0.7178   34.367   0.7433 1.165813 1.033263 
1 1 1  -10   16   23 o   8.9097   0.5377   79.707   9.5704   75.202   13.510   84.243   13.559   8.6561   0.7804   9.1633   0.7398 -0.5072441 1.075355 
1 1 1  -10   16   24 o   22.457   0.4488  505.676   20.158  513.357   28.565  498.056   28.451   22.628   0.6312   22.287   0.6383 0.3404274 0.8976777 
1 1 1  -10   16   25 o   30.076   0.6022  895.137   34.039  869.794   41.284  948.942   60.155   29.445   0.7011   30.708   0.9795 -1.263348 1.204499 
1 1 1  -10   16   26 o   37.891   0.6730  1437.05   47.886  1422.21   58.282  1467.88   84.009   37.633   0.7744   38.150   1.1010 -0.5172691 1.346065 
1 1 1  -10   16   27 o   23.551   0.5828  558.013   25.491  558.465   30.803  557.032   45.407   23.590   0.6529   23.511   0.9656 0.7910538E-01 1.165635 
1 1 1  -10   16   28 o   38.802   0.6707  1514.48   49.334  1522.07   84.573  1510.56   60.739   38.831   1.0890   38.772   0.7833 0.5970383E-01 1.341420 
1 1 1  -10   16   29 o   25.173   0.6746  637.011   33.906  611.952   46.332  665.906   49.752   24.644   0.9400   25.701   0.9679 -1.057581 1.349245 
1 1 1  -10   16   30 o   29.748   0.7106  894.783   42.181  906.873   57.938  881.147   61.529   29.973   0.9665   29.523   1.0421 0.4506111 1.421272 
1 1 1  -10   16   31 o   14.361   0.6238  203.157   16.589  195.678   19.827  220.616   30.292   13.951   0.7106   14.771   1.0254 -0.8197908 1.247548 
1 1 1  -10   16   32 o   28.157   0.7000  797.091   39.418  797.091   39.418   0.0000   0.0000   28.157   0.7000  ?   ?       ?      ? 
1 1 1  -10   16   33 o   14.466   0.7167  210.508   20.735  210.508   20.735   0.0000   0.0000   14.466   0.7167  ?   ?       ?      ? 
1 1 1  -10   16   34 o   9.9450   0.7786  101.345   14.304   97.653   25.459  103.049   17.292   9.7831   1.3012   10.107   0.8554 -0.3239212 1.557173 
1 1 1  -10   16   35 o   30.882   0.6547  966.332   37.477  959.530   66.844  969.451   45.260   30.737   1.0874   31.027   0.7294 -0.2902756 1.309326 
1 1 1  -10   16   36 o   18.645   0.6431  356.988   21.918  338.463   39.586  365.179   26.321   18.246   1.0848   19.045   0.6910 -0.7995701 1.286205 
1 1 1  -10   16   37 o   5.5372   1.1021   31.864   12.282   29.723   15.203   35.886   20.837   5.2779   1.4125   5.7964   1.6921 -0.5184622 2.204157 
1 1 1  -10   16   38 o   30.681   0.6309  957.854   36.898  966.420   45.863  942.138   62.127   30.941   0.7411   30.421   1.0211 0.5193920 1.261728 
1 1 1  -10   16   39 o   11.966   0.6955  145.638   15.958  145.000   19.909  146.785   26.687   11.961   0.8323   11.971   1.1146 -0.1017475E-01 1.391070 
1 1 1  -10   16   40 o   12.481   0.5819  158.198   14.497  145.115   20.237  171.989   20.778   11.946   0.8470   13.017   0.7981 -1.071323 1.163818 
1 1 1  -10   16   41 o   8.3099   0.7518   70.988   12.447   62.937   17.242   79.751   17.987   7.8093   1.1039   8.8106   1.0208 -1.001348 1.503528 
1 1 1  -10   16   42 o   9.8898   0.6736  101.348   13.201  113.949   18.390   87.954   18.960   10.551   0.8715   9.2285   1.0272 1.322564 1.347114 
1 1 1  -10   16   43 o   20.886   0.5116  444.077   21.366  432.181   30.181  456.029   30.251   20.601   0.7325   21.171   0.7145 -0.5700245 1.023261 
1 1 1  -10   16   44 o   15.714   0.5364  252.966   16.795  226.407   23.624  280.103   23.880   14.862   0.7948   16.567   0.7207 -1.704664 1.072899 
1 1 1  -10   16   45 o   9.0427   0.8870   93.777   14.382   71.182   23.321  107.644   18.270   7.9055   1.5303   10.180   0.8974 -2.274353 1.773979 
1 1 1  -10   16   46 o   5.5741   0.9906   35.317   15.584   67.786   19.818 -17.2787   25.223   7.8824   1.2571   3.2658   1.5312 4.616605 1.981158 
1 1 1  -10   16   47 o   5.2783   1.1851   35.107   14.925   43.931   18.431   18.300   25.437   6.0767   1.5203   4.4798   1.8183 1.596868 2.370122 
1 1 1  -10   16   48 o   5.0720   1.3084   31.999   17.455   37.879   24.214   25.638   25.184   5.4092   1.8556   4.7349   1.8451 0.6743069 2.616834 
1 1 1  -10   16   49 o   5.1988   1.1256   35.898   13.238   24.767   22.561   41.742   16.347   4.5431   1.7530   5.8544   1.4124 -1.311323 2.251244 
1 1 1  -10   17    1 o   35.980   0.5517  1295.87   39.695  1331.15   56.431  1261.31   55.847   36.465   0.7738   35.495   0.7867 0.9701233 1.103432 
1 1 1  -10   17    2 o   70.711   0.8475  5012.99  119.842  5084.27  169.631  4941.95  169.333   71.214   1.1910   70.208   1.2059 1.006012 1.694923 
1 1 1  -10   17    3 o   62.169   0.7731  3873.85   96.109  3964.10  135.899  3783.54  135.938   62.895   1.0804   61.443   1.1062 1.452240 1.546247 
1 1 1  -10   17    4 o   23.061   0.4657  532.516   21.458  560.692   30.400  504.542   30.291   23.670   0.6422   22.453   0.6746 1.217352 0.9313450 
1 1 1  -10   17    5 o   13.714   0.4451  188.292   12.201  194.771   17.217  181.755   17.293   13.951   0.6170   13.476   0.6416 0.4746122 0.8901758 
1 1 1  -10   17    6 o   38.977   0.5597  1523.60   43.555  1612.82   61.196  1432.02   62.004   40.137   0.7623   37.817   0.8198 2.319962 1.119473 
1 1 1  -10   17    7 o   46.756   0.6235  2191.83   58.245  2275.03   81.698  2105.83   83.061   47.662   0.8571   45.851   0.9058 1.810616 1.246985 
1 1 1  -10   17    8 o   49.843   0.7585  2437.54   72.432  2671.69  123.784  2315.62   89.320   51.610   1.1992   48.077   0.9289 3.532692 1.516927 
1 1 1  -10   17    9 o   39.824   0.6597  1563.37   50.484  1679.70   85.343  1500.75   62.614   40.936   1.0424   38.712   0.8087 2.223782 1.319322 
1 1 1  -10   17   10 o   19.915   0.5180  397.885   20.036  393.694   32.391  400.483   25.500   19.827   0.8168   20.003   0.6374 -0.1759624 1.036086 
1 1 1  -10   17   11 o   26.722   0.5502  714.170   28.330  718.297   46.887  711.798   35.553   26.778   0.8755   26.666   0.6666 0.1116734 1.100403 
1 1 1  -10   17   12 o   33.568   0.5957  1111.93   38.636  1192.58   64.450  1066.69   48.271   34.497   0.9341   32.639   0.7395 1.858810 1.191396 
1 1 1  -10   17   13 o   29.495   0.6693  870.355   39.311  855.724   52.991  888.263   58.625   29.222   0.9067   29.767   0.9847 -0.5448189 1.338569 
1 1 1  -10   17   14 o   49.572   0.7975  2493.56   73.135  2541.34   88.503  2390.67  129.866   50.362   0.8787   48.783   1.3311 1.578495 1.594922 
1 1 1  -10   17   15 f   43.325   0.7277  1904.69   58.310  1942.23   70.554  1823.81  103.573   44.031   0.8012   42.618   1.2151 1.412880 1.455469 
1 1 1  -10   17   16 o   33.690   0.6235  1142.78   39.052  1151.14   47.301  1124.88   69.212   33.901   0.6976   33.479   1.0337 0.4216690 1.247064 
1 1 1  -10   17   17 o   34.071   0.5061  1164.22   34.451  1205.41   48.304  1121.58   49.150   34.687   0.6963   33.455   0.7346 1.231350 1.012134 
1 1 1  -10   17   18 f   45.820   0.6009  2106.60   55.040  2161.85   77.438  2050.19   78.243   46.430   0.8339   45.210   0.8653 1.219860 1.201759 
1 1 1  -10   17   19 o   25.865   0.4589  670.135   23.736  662.906   33.226  677.669   33.921   25.723   0.6458   26.007   0.6521 -0.2843819 0.9178234 
1 1 1  -10   17   20 o   6.0045   0.6712   36.991   7.8191   33.504   11.358   40.134   10.781   5.6855   1.0370   6.3235   0.8524 -0.6380515 1.342422 
1 1 1  -10   17   21 o   15.496   0.4453  241.055   13.776  255.030   19.353  226.704   19.612   15.953   0.6066   15.039   0.6521 0.9144325 0.8905711 
1 1 1  -10   17   22 o   21.301   0.4455  454.793   18.973  439.126   26.673  470.840   26.994   20.929   0.6372   21.673   0.6228 -0.7437916 0.8910009 
1 1 1  -10   17   23 o   14.584   0.4563  213.349   13.306  215.754   18.638  210.849   19.002   14.669   0.6353   14.500   0.6552 0.1689348 0.9126500 
1 1 1  -10   17   24 o   18.520   0.4478  343.956   16.579  330.908   23.374  357.166   23.518   18.166   0.6433   18.875   0.6230 -0.7085991 0.8955643 
1 1 1  -10   17   25 o   34.902   0.6466  1220.76   42.309  1211.97   51.456  1239.09   74.336   34.745   0.7405   35.059   1.0602 -0.3142509 1.293151 
1 1 1  -10   17   26 o   30.364   0.6171  925.828   34.999  922.256   42.458  933.399   61.824   30.307   0.7005   30.422   1.0161 -0.1144772 1.234161 
1 1 1  -10   17   27 o   20.084   0.5805  402.919   21.654  398.572   26.093  412.536   38.811   19.931   0.6546   20.238   0.9589 -0.3070526 1.161004 
1 1 1  -10   17   28 o   14.836   0.6041  219.018   16.533  215.174   19.780  227.931   30.118   14.640   0.6755   15.033   1.0018 -0.3924513 1.208257 
1 1 1  -10   17   29 o   13.191   0.7232  176.730   18.888  182.949   25.271  168.859   28.431   13.466   0.9383   12.916   1.1006 0.5502892 1.446317 
1 1 1  -10   17   30 o   24.617   0.6774  611.098   33.274  601.116   45.384  622.701   48.928   24.407   0.9297   24.827   0.9854 -0.4204922 1.354763 
1 1 1  -10   17   31 o   44.436   0.7403  2005.96   62.167  1974.80  106.633  2022.01   76.517   44.085   1.2094   44.787   0.8542 -0.7019157 1.480648 
1 1 1  -10   17   32 o   13.724   0.5049  189.458   13.852  181.874   19.529  197.136   19.650   13.446   0.7262   14.001   0.7017 -0.5555325 1.009853 
1 1 1  -10   17   33 o   28.077   0.4996  793.135   28.048  776.241   39.761  809.867   39.570   27.777   0.7157   28.377   0.6972 -0.5996361 0.9991972 
1 1 1  -10   17   34 o   16.964   0.6284  291.278   19.628  289.436   35.452  292.092   23.569   16.891   1.0494   17.037   0.6917 -0.1460857 1.256874 
1 1 1  -10   17   35 o   21.099   0.6173  447.698   24.072  455.448   43.439  444.263   28.919   21.189   1.0251   21.009   0.6882 0.1793900 1.234668 
1 1 1  -10   17   36 o   17.355   0.6474  306.851   20.690  300.646   37.211  309.628   24.893   17.183   1.0828   17.528   0.7101 -0.3444824 1.294851 
1 1 1  -10   17   37 o   9.6087   0.7719   92.986   14.214   90.119   17.615   98.337   24.067   9.4243   0.9345   9.7932   1.2288 -0.3688793 1.543792 
1 1 1  -10   17   38 o   13.309   0.6321  174.760   16.218  162.125   20.094  198.377   27.472   12.658   0.7937   13.959   0.9840 -1.300317 1.264222 
1 1 1  -10   17   39 o   9.3084   0.7921   88.369   14.173   86.462   17.672   91.805   23.727   9.2030   0.9601   9.4138   1.2602 -0.2108250 1.584272 
1 1 1  -10   17   40 o   7.7161   0.8116   63.140   12.000   74.005   16.694   51.525   17.261   8.4991   0.9821   6.9332   1.2924 1.565840 1.623198 
1 1 1  -10   17   41 o   18.834   0.5147  360.917   19.323  326.071   27.255  396.134   27.399   17.904   0.7611   19.763   0.6932 -1.858480 1.029479 
1 1 1  -10   17   42 o   9.7859   0.6632   98.445   12.974   94.288   18.073  102.864   18.635   9.5712   0.9441   10.001   0.9317 -0.4295406 1.326433 
1 1 1  -10   17   43 o   12.730   0.5727  166.068   14.573  173.028   20.657  159.172   20.562   13.001   0.7944   12.459   0.8252 0.5427866 1.145480 
1 1 1  -10   17   44 o   18.182   0.6029  336.896   21.223  358.218   35.097  324.604   26.648   18.565   0.9452   17.799   0.7486 0.7665405 1.205750 
1 1 1  -10   17   45 o   2.5314   0.8452 -15.3031   11.288 -23.7177   17.542  -9.3572   14.746   2.4578   1.1863   2.6051   1.2042 -0.1473281 1.690397 
1 1 1  -10   17   46 o   16.542   0.5859  287.565   17.247  279.255   32.600  290.794   20.324   16.218   1.0051   16.867   0.6025 -0.6488132 1.171802 
1 1 1  -10   17   47 o   5.1281   1.2839   31.245   17.173   17.850   23.911   45.516   24.680   4.3471   1.7634   5.9091   1.8665 -1.562053 2.567769 
1 1 1  -10   17   48 o   12.937   0.7258  178.163   17.966  197.205   30.699  168.244   22.157   13.312   1.1530   12.563   0.8818 0.7490311 1.451604 
1 1 1  -10   18    1 o   51.106   0.8178  2581.59   78.947  2733.63  138.073  2507.74   96.229   52.185   1.3229   50.027   0.9618 2.157967 1.635574 
1 1 1  -10   18    2 o   36.595   0.6625  1306.29   45.849  1449.20   80.806  1238.44   55.680   38.022   1.0626   35.168   0.7916 2.854214 1.325095 
1 1 1  -10   18    3 o   33.731   0.6485  1124.45   41.221  1185.45   72.380  1095.18   50.149   34.389   1.0524   33.073   0.7582 1.316235 1.297033 
1 1 1  -10   18    4 o   47.594   0.7662  2249.29   68.988  2337.62  119.765  2205.43   84.396   48.268   1.2406   46.921   0.8994 1.347466 1.532314 
1 1 1  -10   18    5 o   68.154   0.8215  4661.87  111.880  4867.80  157.874  4454.10  158.574   69.672   1.1330   66.636   1.1899 3.035965 1.642984 
1 1 1  -10   18    6 o   89.346   1.0277  8022.61  183.568  8235.58  258.926  7807.38  260.289   90.545   1.4298   88.147   1.4764 2.398483 2.055304 
1 1 1  -10   18    7 o   83.508   0.9735  7009.36  162.444  7317.67  228.835  6696.17  230.637   85.370   1.3402   81.646   1.4124 3.723999 1.947091 
1 1 1  -10   18    8 o   40.751   0.6838  1640.85   53.387  1744.78   90.697  1585.75   66.040   41.713   1.0872   39.789   0.8299 1.923489 1.367692 
1 1 1  -10   18    9 o   4.9557   0.8493   24.899   8.3085   31.741   12.843   19.975   10.896   5.5183   1.1980   4.3932   1.2042 1.125031 1.698644 
1 1 1  -10   18   10 o   12.227   0.5394  152.343   12.788  138.029   20.232  161.867   16.503   11.738   0.8619   12.716   0.6489 -0.9783735 1.078852 
1 1 1  -10   18   11 o   29.866   0.5697  889.419   32.857  908.921   54.310  878.159   41.266   30.117   0.9017   29.615   0.6967 0.5015755 1.139462 
1 1 1  -10   18   12 o   49.682   0.8084  2509.08   73.886  2561.47   89.056  2393.36  132.344   50.559   0.8807   48.804   1.3559 1.755314 1.616799 
1 1 1  -10   18   13 o   37.236   0.6903  1427.11   46.669  1482.39   55.987  1301.22   84.481   38.472   0.7276   36.001   1.1733 2.471668 1.380632 
1 1 1  -10   18   14 o   33.436   0.6231  1116.96   38.422  1110.65   46.082  1131.38   69.593   33.299   0.6919   33.574   1.0364 -0.2750359 1.246169 
1 1 1  -10   18   15 o   30.872   0.6260  983.499   35.185  1026.36   42.350  887.979   63.219   32.010   0.6615   29.734   1.0631 2.275570 1.252073 
1 1 1  -10   18   16 o   40.752   0.5570  1666.46   45.357  1717.90   63.465  1612.77   64.846   41.398   0.7665   40.106   0.8084 1.292034 1.114051 
1 1 1  -10   18   17 o   24.520   0.4442  602.029   21.779  591.732   30.406  612.877   31.209   24.305   0.6255   24.735   0.6309 -0.4300823 0.8884045 
1 1 1  -10   18   18 o   11.168   0.4799  124.494   10.692  118.154   14.511  132.024   15.814   10.858   0.6682   11.477   0.6889 -0.6188822 0.9597638 
1 1 1  -10   18   19 o   19.163   0.4424  368.463   16.928  377.623   23.440  358.479   24.472   19.413   0.6037   18.912   0.6470 0.5012531 0.8849000 
1 1 1  -10   18   20 o   7.6481   0.5866   59.090   8.9168   64.735   12.386   53.016   12.847   8.0317   0.7711   7.2645   0.8843 0.7672338 1.173219 
1 1 1  -10   18   21 o   12.093   0.6044  139.618   13.298  130.288   15.585  164.593   25.500   11.397   0.6837   12.789   0.9970 -1.391371 1.208871 
1 1 1  -10   18   22 o   5.7331   0.9562   33.443   9.8493   32.320   11.499   36.536   19.083   5.5717   1.0709   5.8946   1.5845 -0.3229232 1.912436 
1 1 1  -10   18   23 o   34.215   0.6390  1176.71   40.888  1176.23   49.696  1177.71   71.934   34.237   0.7258   34.193   1.0519 0.4370880E-01 1.277970 
1 1 1  -10   18   24 o   22.998   0.5751  527.948   24.536  522.034   29.532  541.125   44.086   22.812   0.6473   23.184   0.9508 -0.3715172 1.150208 
1 1 1  -10   18   25 o   23.333   0.5806  544.079   25.161  538.304   30.320  556.851   45.091   23.160   0.6546   23.507   0.9591 -0.3472748 1.161179 
1 1 1  -10   18   26 o   18.798   0.5790  355.246   20.113  355.279   24.199  355.172   36.173   18.819   0.6430   18.778   0.9632 0.4028511E-01 1.158049 
1 1 1  -10   18   27 o   26.016   0.5923  676.206   28.797  667.617   34.874  694.615   51.056   25.786   0.6762   26.246   0.9726 -0.4597816 1.184607 
1 1 1  -10   18   28 o   16.090   0.5874  253.611   17.610  241.988   21.114  280.168   31.917   15.520   0.6802   16.661   0.9578 -1.141443 1.174787 
1 1 1  -10   18   29 o   38.498   0.6753  1500.08   49.186  1484.74   84.317  1507.99   60.558   38.288   1.1011   38.708   0.7822 -0.4200668 1.350672 
1 1 1  -10   18   30 o   19.313   0.5668  380.959   20.700  358.741   35.056  392.854   25.650   18.851   0.9298   19.775   0.6485 -0.9238338 1.133639 
1 1 1  -10   18   31 o   10.453   0.6525  109.840   13.220  112.280   21.641  108.388   16.697   10.533   1.0273   10.373   0.8049 0.1603880 1.305003 
1 1 1  -10   18   32 o   24.645   0.4851  611.588   23.873  574.592   33.894  648.010   33.631   23.900   0.7091   25.391   0.6623 -1.490543 0.9702616 
1 1 1  -10   18   33 o   24.851   0.6269  628.716   28.598  611.425   51.626  636.370   34.350   24.551   1.0514   25.150   0.6829 -0.5991535 1.253710 
1 1 1  -10   18   34 o   17.437   0.6288  308.218   20.225  304.852   36.362  309.726   24.336   17.331   1.0490   17.542   0.6937 -0.2107201 1.257639 
1 1 1  -10   18   35 o   7.4571   1.0176   62.159   13.590   48.904   24.120   68.324   16.450   6.7117   1.7711   8.2025   1.0027 -1.490845 2.035248 
1 1 1  -10   18   36 o   21.590   0.7050  474.128   30.224  470.360   45.414  477.124   40.495   21.492   1.0566   21.688   0.9336 -0.1968632 1.409912 
1 1 1  -10   18   37 o   11.820   0.6986  149.862   15.309  167.400   19.156  118.867   25.466   12.873   0.7440   10.766   1.1827 2.107316 1.397265 
1 1 1  -10   18   38 o   5.3613   1.0678   25.717   12.364   12.048   15.316   51.298   20.952   3.8652   1.4557   6.8573   1.5625 -2.992143 2.135557 
1 1 1  -10   18   39 o   6.7458   0.8971   49.888   11.607   27.890   16.334   72.325   16.496   5.0870   1.5019   8.4047   0.9814 -3.317687 1.794112 
1 1 1  -10   18   40 o   4.7938   1.0239   24.734   10.771   28.955   14.817   20.005   15.684   5.1532   1.4009   4.4345   1.4936 0.7187519 2.047764 
1 1 1  -10   18   41 o   5.9350   0.9719   38.905   11.388   46.203   16.026   31.461   16.185   6.5321   1.2724   5.3379   1.4695 1.194119 1.943865 
1 1 1  -10   18   42 o   3.0826   0.9195   0.4921   10.216   8.6408   13.716  -9.6623   15.311   3.4701   1.3591   2.6950   1.2390 0.7750278 1.839054 
1 1 1  -10   18   43 o   5.9041   0.9667   41.833   12.617   12.465   19.545   62.815   16.520   4.0638   1.6126   7.7444   1.0666 -3.680578 1.933438 
1 1 1  -10   18   44 o   4.8926   1.0793   24.010   12.175   42.386   19.452   12.176   15.611   6.0138   1.5922   3.7715   1.4574 2.242312 2.158536 
1 1 1  -10   18   45 o   4.1382   0.9726   19.033   10.616  -1.2634   19.257   27.893   12.723   3.3184   1.4686   4.9581   1.2757 -1.639701 1.945288 
1 1 1  -10   18   46 o   5.2190   1.0412   28.597   10.808   45.649   19.572   21.115   12.964   6.1371   1.5839   4.3008   1.3520 1.836244 2.082450 
1 1 1  -10   18   47 o   13.926   0.7172  212.176   18.711  201.243   32.021  217.845   23.058   13.453   1.1901   14.400   0.8006 -0.9461374 1.434333 
1 1 1  -10   18   48 o   5.3615   1.1603   30.714   13.444   60.772   24.278   17.420   16.146   6.7500   1.7748   3.9730   1.4950 2.776979 2.320544 
1 1 1  -10   19    1 o   46.749   0.6353  2189.65   59.396  2237.79   84.366  2142.34   83.635   47.259   0.8926   46.239   0.9044 1.020004 1.270693 
1 1 1  -10   19    2 o   50.066   0.7956  2484.52   75.079  2603.46  131.572  2427.09   91.426   50.919   1.2920   49.213   0.9289 1.705967 1.591231 
1 1 1  -10   19    3 o   36.069   0.6753  1309.22   45.504  1288.93   79.908  1318.95   55.356   35.846   1.1146   36.291   0.7627 -0.4448738 1.350553 
1 1 1  -10   19    4 o   30.296   0.6038  900.345   34.702  979.315   60.511  861.643   42.361   31.257   0.9679   29.335   0.7220 1.922707 1.207575 
1 1 1  -10   19    5 f   57.809   0.8752  3318.43   95.870  3468.19  166.082  3243.59  117.406   58.743   1.4136   56.876   1.0321 1.866982 1.750333 
1 1 1  -10   19    6 o   27.233   0.5734  724.734   29.800  802.629   51.497  685.518   36.540   28.301   0.9098   26.166   0.6982 2.134655 1.146865 
1 1 1  -10   19    7 o   49.446   0.7757  2417.51   73.187  2567.99  125.406  2339.78   90.127   50.575   1.2398   48.317   0.9327 2.258167 1.551425 
1 1 1  -10   19    8 f   20.154   0.5192  401.478   20.235  426.975   33.630  387.009   25.334   20.646   0.8145   19.662   0.6442 0.9836655 1.038458 
1 1 1  -10   19    9 o   48.226   0.7498  2295.66   69.447  2463.78  117.526  2205.46   86.083   49.543   1.1861   46.909   0.9175 2.633759 1.499575 
1 1 1  -10   19   10 o   59.066   0.8844  3539.88   98.864  3393.76  168.024  3617.25  122.269   58.079   1.4465   60.053   1.0180 -1.973679 1.768814 
1 1 1  -10   19   11 o   3.7791   0.8204   13.510   7.5886   2.5522   11.321   22.450   10.226   2.9217   1.2026   4.6364   1.1162 -1.714664 1.640732 
1 1 1  -10   19   12 o   12.144   0.5979  155.077   12.744  164.014   15.059  132.531   23.920   12.799   0.5883   11.489   1.0410 1.309428 1.195718 
1 1 1  -10   19   13 o   24.251   0.5672  592.139   25.033  595.788   29.814  583.420   46.087   24.391   0.6112   24.111   0.9557 0.2798882 1.134437 
1 1 1  -10   19   14 o   31.100   0.5964  955.002   34.271  931.742   40.988  1009.05   62.478   30.496   0.6720   31.703   0.9854 -1.206379 1.192703 
1 1 1  -10   19   15 o   54.901   0.8358  3007.56   85.874  2962.64  104.075  3103.37  151.997   54.321   0.9580   55.481   1.3698 -1.159542 1.671558 
1 1 1  -10   19   16 o   18.235   0.4268  332.686   15.550  324.190   21.450  342.097   22.575   17.990   0.5962   18.479   0.6108 -0.4893837 0.8535306 
1 1 1  -10   19   17 o   17.182   0.5321  300.529   16.942  308.310   20.568  284.108   29.879   17.543   0.5862   16.820   0.8882 0.7224770 1.064207 
1 1 1  -10   19   18 o   15.101   0.5573  226.246   15.327  222.635   18.168  235.163   28.550   14.905   0.6094   15.297   0.9332 -0.3916006 1.114601 
1 1 1  -10   19   19 o   33.661   0.6337  1145.67   39.698  1158.07   48.177  1119.44   70.066   33.978   0.7089   33.344   1.0507 0.6336021 1.267473 
1 1 1  -10   19   20 o   46.302   0.7374  2130.14   64.436  2073.13   78.512  2247.76  112.779   45.418   0.8643   47.186   1.1951 -1.767330 1.474865 
1 1 1  -10   19   21 o   26.460   0.5778  695.539   28.518  682.345   34.423  724.413   50.922   26.084   0.6598   26.835   0.9488 -0.7510452 1.155680 
1 1 1  -10   19   22 o   20.771   0.5684  434.463   21.706  436.190   26.036  430.526   39.305   20.857   0.6242   20.685   0.9501 0.1720753 1.136751 
1 1 1  -10   19   23 o   22.897   0.4540  525.980   20.791  525.150   29.369  526.814   29.438   22.879   0.6418   22.915   0.6423 -0.3616333E-01 0.9080257 
1 1 1  -10   19   24 o   19.694   0.4516  389.349   17.772  368.850   25.077  410.034   25.190   19.171   0.6540   20.216   0.6230 -1.045294 0.9032612 
1 1 1  -10   19   25 o   19.013   0.4517  362.900   17.154  341.879   24.239  383.993   24.281   18.459   0.6565   19.567   0.6205 -1.107403 0.9033486 
1 1 1  -10   19   26 o   15.314   0.6143  239.646   17.008  244.564   20.249  227.865   31.340   15.608   0.6487   15.020   1.0433 0.5885048 1.228509 
1 1 1  -10   19   27 o   23.170   0.5795  532.049   25.124  517.185   30.351  564.399   44.777   22.690   0.6688   23.650   0.9467 -0.9596100 1.159084 
1 1 1  -10   19   28 o   26.257   0.6018  690.672   29.511  683.450   35.742  706.141   52.310   26.078   0.6853   26.436   0.9894 -0.3581448 1.203536 
1 1 1  -10   19   29 o   20.944   0.5978  438.895   23.150  433.731   27.790  450.604   41.844   20.775   0.6688   21.114   0.9909 -0.3384533 1.195522 
1 1 1  -10   19   30 o   23.823   0.5672  569.520   25.744  578.788   43.791  564.625   31.824   23.944   0.9144   23.701   0.6713 0.2432613 1.134408 
1 1 1  -10   19   31 o   11.621   0.7143  136.430   16.561  150.608   23.943  123.424   22.932   12.203   0.9810   11.040   1.0386 1.163550 1.428674 
1 1 1  -10   19   32 o   11.345   0.6467  127.027   14.213  142.251   23.733  118.514   17.748   11.850   1.0014   10.839   0.8187 1.010659 1.293459 
1 1 1  -10   19   33 o   13.949   1.0193  199.008   28.270  209.167   42.737  191.104   37.695   14.248   1.4998   13.650   1.3808 0.5984125 2.038631 
1 1 1  -10   19   34 o   4.7977   1.1251   23.194   12.145   18.376   22.180   25.257   14.515   4.7027   1.7556   4.8927   1.4076 -0.1900887 2.250238 
1 1 1  -10   19   35 o   16.721   0.6622  289.380   20.016  269.577   36.646  297.801   23.896   16.252   1.1275   17.190   0.6951 -0.9377422 1.324486 
1 1 1  -10   19   36 o   11.213   0.6736  120.093   14.641   92.435   18.330  168.846   24.336   9.5354   0.9612   12.891   0.9439 -3.355718 1.347139 
1 1 1  -10   19   37 o   4.4196   1.0533   19.269   11.842   27.897   14.831   4.0882   19.672   5.0958   1.4083   3.7435   1.5667 1.352336 2.106645 
1 1 1  -10   19   38 o   8.4459   0.8152   69.900   13.358   58.922   16.603   90.049   22.492   7.5660   1.0972   9.3258   1.2059 -1.759787 1.630357 
1 1 1  -10   19   39 o   10.274   0.6313  107.966   12.949  100.901   18.336  114.996   18.290   9.9311   0.9232   10.618   0.8613 -0.6864958 1.262566 
1 1 1  -10   19   40 o   5.6336   0.9930   34.857   11.214   29.305   15.617   40.765   16.111   5.1644   1.4516   6.1028   1.3553 -0.9383564 1.985937 
1 1 1  -10   19   41 o   9.8758   0.7538  101.070   14.405  102.618   23.588  100.149   18.190   9.8888   1.1927   9.8629   0.9222 0.2590179E-01 1.507602 
1 1 1  -10   19   42 o   14.434   0.6423  217.320   17.810  206.930   29.158  223.503   22.494   14.087   1.0349   14.780   0.7610 -0.6930799 1.284571 
1 1 1  -10   19   43 o   16.269   0.6288  278.653   19.632  259.441   31.987  290.263   24.866   15.720   1.0174   16.817   0.7393 -1.097015 1.257630 
1 1 1  -10   19   44 o   4.6304   1.0127   24.257   12.020   2.5002   19.249   38.163   15.390   3.4805   1.5056   5.7802   1.3548 -2.299657 2.025466 
1 1 1  -10   19   45 o   7.7621   0.8632   67.544   11.667   64.367   21.458   68.877   13.901   7.4142   1.4986   8.1099   0.8570 -0.6956892 1.726388 
1 1 1  -10   19   46 o   11.158   0.7728  133.079   14.082  140.364   30.454  131.097   15.882   11.077   1.3746   11.238   0.7066 -0.1606970 1.545591 
1 1 1  -10   19   47 o   5.4464   1.1830   37.927   13.586   39.663   24.224   37.130   16.410   5.4083   1.8559   5.4846   1.4673 -0.7627249E-01 2.365900 
1 1 1  -10   20    1 o   18.441   0.4584  339.918   16.893  354.181   24.500  326.992   23.323   18.809   0.6513   18.072   0.6453 0.7361641 0.9168136 
1 1 1  -10   20    2 o   24.659   0.4743  608.322   23.366  648.898   33.532  570.024   32.577   25.458   0.6586   23.860   0.6827 1.598402 0.9485649 
1 1 1  -10   20    3 o   21.748   0.4685  473.266   20.371  488.196   29.226  459.158   28.410   22.082   0.6618   21.415   0.6633 0.6668186 0.9369889 
1 1 1  -10   20    4 o   8.7851   0.5362   76.687   9.3759   87.779   13.928   67.495   12.679   9.3616   0.7439   8.2085   0.7723 1.153140 1.072304 
1 1 1  -10   20    5 o   19.840   0.4584  394.135   18.187  392.268   25.915  395.946   25.530   19.793   0.6547   19.886   0.6419 -0.9305573E-01 0.9168408 
1 1 1  -10   20    6 o   25.459   0.4702  650.113   23.888  699.754   33.759  600.332   33.807   26.436   0.6385   24.483   0.6904 1.952604 0.9404066 
1 1 1  -10   20    7 o   38.138   0.6716  1450.38   48.785  1486.95   83.249  1431.25   60.205   38.485   1.0816   37.791   0.7965 0.6933708 1.343253 
1 1 1  -10   20    8 o   22.124   0.5379  488.613   22.925  497.500   38.081  483.562   28.711   22.275   0.8548   21.973   0.6533 0.3021183 1.075872 
1 1 1  -10   20    9 o   14.987   0.5114  224.711   14.983  226.736   23.907  223.402   19.227   15.040   0.7948   14.935   0.6437 0.1047897 1.022754 
1 1 1  -10   20   10 o   10.015   0.5637  101.751   11.129   91.802   16.710  109.682   14.919   9.5670   0.8733   10.462   0.7130 -0.8954287 1.127396 
1 1 1  -10   20   11 o   25.798   0.6560  665.513   33.461  652.792   43.935  683.084   51.634   25.511   0.8611   26.084   0.9898 -0.5726051 1.311909 
1 1 1  -10   20   12 o   17.106   0.6051  289.308   20.248  274.446   25.769  313.292   32.735   16.545   0.7788   17.668   0.9264 -1.122715 1.210250 
1 1 1  -10   20   13 o   11.370   0.7662  129.624   17.424  129.624   17.424   0.0000   0.0000   11.370   0.7662  ?   ?       ?      ? 
1 1 1  -10   20   14 o   18.209   0.7886  332.606   28.720  332.606   28.720   0.0000   0.0000   18.209   0.7886  ?   ?       ?      ? 
1 1 1  -10   20   15 o   18.286   0.5860  335.627   21.406  336.148   29.604  335.056   30.990   18.302   0.8088   18.269   0.8481 0.3296852E-01 1.171938 
1 1 1  -10   20   16 o   21.888   0.5703  505.166   22.810  548.495   27.891  417.655   39.638   23.396   0.5961   20.381   0.9724 3.015087 1.140575 
1 1 1  -10   20   17 o   20.236   0.5532  413.136   20.689  416.565   24.947  405.584   37.028   20.386   0.6119   20.086   0.9217 0.2998791 1.106311 
1 1 1  -10   20   18 o   34.225   0.6360  1175.09   40.897  1170.26   49.876  1185.00   71.448   34.149   0.7303   34.301   1.0415 -0.1519890 1.272020 
1 1 1  -10   20   19 o   22.529   0.4597  509.168   20.705  492.715   29.336  525.499   29.227   22.165   0.6618   22.893   0.6384 -0.7278442 0.9194686 
1 1 1  -10   20   20 o   11.262   0.4802  127.085   10.795  116.421   15.006  138.521   15.540   10.773   0.6965   11.752   0.6611 -0.9799347 0.9603162 
1 1 1  -10   20   21 o   23.239   0.4549  541.648   21.143  537.874   29.651  545.552   30.156   23.157   0.6402   23.321   0.6465 -0.1639957 0.9098961 
1 1 1  -10   20   22 o   13.145   0.4662  173.636   12.242  181.790   17.193  165.251   17.434   13.460   0.6386   12.830   0.6794 0.6297483 0.9324554 
1 1 1  -10   20   23 o   36.205   0.5315  1317.12   38.466  1268.59   54.343  1365.85   54.455   35.533   0.7647   36.876   0.7384 -1.342922 1.062968 
1 1 1  -10   20   24 o   33.598   0.5152  1133.68   34.617  1122.81   49.015  1144.51   48.898   33.437   0.7330   33.760   0.7242 -0.3231773 1.030379 
1 1 1  -10   20   25 o   13.944   0.4676  195.269   13.039  193.895   18.476  196.633   18.404   13.895   0.6649   13.993   0.6576 -0.9839821E-01 0.9351490 
1 1 1  -10   20   26 o   23.668   0.4663  563.099   22.051  535.931   31.261  590.005   31.109   23.096   0.6767   24.239   0.6417 -1.142870 0.9326177 
1 1 1  -10   20   27 o   5.3185   0.9776   21.404   10.530   9.0049   12.350   54.425   20.154   3.4638   1.3066   7.1733   1.4546 -3.709493 1.955242 
1 1 1  -10   20   28 o   11.533   0.6755  132.788   14.276  130.510   16.999  138.242   26.299   11.389   0.7463   11.676   1.1262 -0.2869425 1.351015 
1 1 1  -10   20   29 o   7.3410   0.9965   59.803   12.455   63.869   14.535   48.568   24.160   7.9540   0.9137   6.7281   1.7712 1.225936 1.992975 
1 1 1  -10   20   30 o   27.426   0.5993  771.318   30.928  719.750   52.750  798.331   38.178   26.674   0.9888   28.178   0.6774 -1.504154 1.198597 
1 1 1  -10   20   31 o   12.308   0.6392  156.351   14.847  142.743   25.008  163.758   18.450   11.862   1.0541   12.753   0.7233 -0.8914776 1.278434 
1 1 1  -10   20   32 o   5.0637   1.1046   26.364   12.194   27.988   18.764   25.177   16.043   5.2041   1.6251   4.9234   1.4966 0.2807455 2.209200 
1 1 1  -10   20   33 o   7.4602   0.9140   53.214   12.687   72.650   23.008   44.722   15.208   8.4040   1.3689   6.5164   1.2115 1.887583 1.827996 
1 1 1  -10   20   34 o   3.6745   1.0325   7.8237   11.478  -6.9168   21.152   13.977   13.666   3.4265   1.5265   3.9225   1.3906 -0.4960456 2.064966 
1 1 1  -10   20   35 o   16.004   0.7571  269.591   23.376  220.601   35.997  305.318   30.741   14.656   1.2280   17.352   0.8858 -2.695703 1.514158 
1 1 1  -10   20   36 o   25.726   0.5893  664.360   29.327  644.883   36.804  698.236   48.538   25.257   0.7286   26.194   0.9265 -0.9370193 1.178659 
1 1 1  -10   20   37 o   12.574   0.6494  158.807   15.932  150.506   20.185  172.524   25.947   12.168   0.8294   12.980   0.9995 -0.8120565 1.298825 
1 1 1  -10   20   38 o   19.209   0.5056  374.702   19.384  353.784   27.719  394.722   27.117   18.673   0.7422   19.745   0.6867 -1.071274 1.011151 
1 1 1  -10   20   39 o   27.078   0.6161  752.920   31.762  742.236   53.611  758.698   39.427   26.832   0.9990   27.325   0.7214 -0.4929523 1.232279 
1 1 1  -10   20   40 o   12.578   0.6729  165.270   16.205  154.788   26.608  171.450   20.431   12.198   1.0907   12.958   0.7883 -0.7602654 1.345760 
1 1 1  -10   20   41 o   11.751   0.6714  137.904   15.410  166.744   25.342  120.983   19.412   12.670   1.0001   10.832   0.8960 1.837859 1.342753 
1 1 1  -10   20   42 o   10.845   0.6774  124.711   13.074  117.404   24.498  127.621   15.460   10.515   1.1649   11.176   0.6917 -0.6608639 1.354794 
1 1 1  -10   20   43 f   6.5743   0.9433   45.974   12.149   70.591   19.232   29.631   15.671   8.0845   1.1895   5.0640   1.4643 3.020561 1.886538 
1 1 1  -10   20   44 o   11.403   0.6647  139.929   13.353  130.483   25.283  143.583   15.726   10.983   1.1510   11.822   0.6651 -0.8392878 1.329311 
1 1 1  -10   20   45 o   6.3445   0.9523   44.372   10.937   53.981   20.097   40.329   13.036   6.6882   1.5349   6.0009   1.1276 0.6872807 1.904570 
1 1 1  -10   20   46 o   6.4203   1.0970   57.706   12.154   35.763   29.837   62.072   13.309   5.2031   2.0137   7.6375   0.8713 -2.434426 2.194090 
1 1 1  -10   21    1 o   25.700   0.4831  660.957   24.817  694.703   35.729  629.500   34.497   26.334   0.6784   25.067   0.6881 1.266890 0.9662932 
1 1 1  -10   21    2 o   35.386   0.5394  1254.81   38.172  1269.91   54.501  1240.27   53.479   35.595   0.7656   35.178   0.7601 0.4172020 1.078838 
1 1 1  -10   21    3 o   16.297   0.4571  265.652   14.889  278.522   21.517  253.827   20.625   16.675   0.6452   15.919   0.6478 0.7565079 0.9142826 
1 1 1  -10   21    4 o   19.630   0.4567  385.940   17.921  404.780   25.524  367.620   25.168   20.103   0.6348   19.157   0.6569 0.9460526 0.9134985 
1 1 1  -10   21    5 o   42.491   0.5802  1810.27   49.302  1804.50   69.598  1816.08   69.852   42.423   0.8203   42.558   0.8207 -0.1358261 1.160322 
1 1 1  -10   21    6 o   57.732   0.8756  3353.10   95.562  3355.49  164.592  3351.88  117.371   57.690   1.4265   57.775   1.0158 -0.8529663E-01 1.751211 
1 1 1  -10   21    7 o   41.941   0.7137  1781.52   56.661  1718.85   96.428  1814.56   70.025   41.343   1.1662   42.538   0.8231 -1.195141 1.427401 
1 1 1  -10   21    8 o   22.753   0.6075  520.193   27.583  557.707   38.909  482.293   39.109   23.582   0.8250   21.924   0.8919 1.657619 1.214949 
1 1 1  -10   21    9 o   18.132   0.5845  332.295   21.033  363.031   28.976  298.064   30.579   19.029   0.7614   17.234   0.8871 1.794470 1.169061 
1 1 1  -10   21   10 o   53.430   1.3170  2877.85  140.733  2877.85  140.733   0.0000   0.0000   53.430   1.3170  ?   ?       ?      ? 
1 1 1  -10   21   11 o   32.665   0.6856  1069.51   44.791  1069.51   44.791   0.0000   0.0000   32.665   0.6856  ?   ?       ?      ? 
1 1 1  -10   21   12 o   27.574   0.8747  763.429   48.237  763.429   48.237   0.0000   0.0000   27.574   0.8747  ?   ?       ?      ? 
1 1 1  -10   21   13 o   34.559   0.9842  1200.90   68.023  1200.90   68.023   0.0000   0.0000   34.559   0.9842  ?   ?       ?      ? 
1 1 1  -10   21   14 o   3.1769   1.1637   8.1522   9.6638   8.1522   9.6638   0.0000   0.0000   3.1769   1.1637  ?   ?       ?      ? 
1 1 1  -10   21   15 o   12.635   0.5157  159.974   12.627  160.956   20.603  159.384   15.980   12.660   0.8137   12.609   0.6337 0.5168247E-01 1.031331 
1 1 1  -10   21   16 o   15.286   0.5174  233.589   15.282  237.955   25.197  231.048   19.221   15.391   0.8185   15.180   0.6331 0.2114162 1.034811 
1 1 1  -10   21   17 o   26.743   0.5845  730.127   29.565  681.283   49.934  756.492   36.686   26.022   0.9595   27.464   0.6679 -1.441977 1.169050 
1 1 1  -10   21   18 o   7.8915   0.6403   61.413   9.9880   70.637   15.652   55.076   12.973   8.3805   0.9338   7.4026   0.8762 0.9779091 1.280547 
1 1 1  -10   21   19 o   29.097   0.5995  854.539   32.922  840.385   56.651  861.757   40.453   28.889   0.9805   29.305   0.6902 -0.4161034 1.199066 
1 1 1  -10   21   20 o   20.735   0.5443  426.544   21.492  449.762   36.925  414.649   26.429   21.143   0.8732   20.328   0.6501 0.8143311 1.088642 
1 1 1  -10   21   21 o   16.064   0.5681  262.985   17.128  248.986   29.491  270.110   21.040   15.721   0.9379   16.407   0.6412 -0.6853180 1.136151 
1 1 1  -10   21   22 o   34.609   0.5261  1202.89   36.408  1234.55   51.678  1171.69   51.301   35.063   0.7369   34.155   0.7510 0.9071236 1.052176 
1 1 1  -10   21   23 o   8.7541   0.6047   76.371   10.534   86.492   15.821   68.311   14.118   9.2700   0.8534   8.2381   0.8569 1.031939 1.209311 
1 1 1  -10   21   24 o   14.823   0.4877  219.828   14.425  236.016   21.269  206.037   19.631   15.326   0.6939   14.320   0.6854 1.005564 0.9753511 
1 1 1  -10   21   25 o   9.4924   0.5736   89.118   10.790  106.863   16.515   75.898   14.254   10.303   0.8014   8.6816   0.8209 1.621509 1.147267 
1 1 1  -10   21   26 o   8.6761   0.5881   76.541   10.041   60.670   14.142   92.679   14.261   7.7540   0.9119   9.5982   0.7429 -1.844157 1.176194 
1 1 1  -10   21   27 o   6.1804   0.9845   34.694   11.263   24.509   13.348   59.873   20.987   4.8292   1.3366   7.5315   1.4458 -2.702331 1.968981 
1 1 1  -10   21   28 o   22.303   0.6071  506.547   24.889  514.420   29.950  488.972   44.747   22.624   0.6619   21.982   1.0178 0.6418228 1.214105 
1 1 1  -10   21   29 o   7.7554   0.9570   64.053   12.610   65.727   14.715   59.427   24.461   8.0670   0.9121   7.4439   1.6826 0.6231961 1.913904 
1 1 1  -10   21   30 o   10.983   0.7161  115.256   14.340  106.208   16.806  139.488   27.503   10.261   0.8189   11.705   1.1749 -1.444144 1.432122 
1 1 1  -10   21   31 o   11.417   0.6467  130.566   14.206  136.455   23.787  127.301   17.712   11.599   1.0254   11.235   0.7882 0.3632097 1.293386 
1 1 1  -10   21   32 o   7.8657   0.9976   62.815   15.694   0.0000   0.0000   62.815   15.694  ?   ?    7.8657   0.9976      ?      ? 
1 1 1  -10   21   33 o   25.125   0.7042  636.334   35.388   0.0000   0.0000  636.334   35.388  ?   ?    25.125   0.7042      ?      ? 
1 1 1  -10   21   34 o   12.361   0.7145  155.281   16.202  156.343   29.513  154.822   19.384   12.347   1.1952   12.375   0.7832 -0.2813530E-01 1.428908 
1 1 1  -10   21   35 o   13.880   0.6020  192.393   16.340  181.523   20.771  210.043   26.468   13.391   0.7756   14.369   0.9210 -0.9778528 1.204074 
1 1 1  -10   21   36 o   28.729   0.6147  841.208   33.931  843.726   42.526  836.797   56.286   28.860   0.7368   28.598   0.9841 0.2619705 1.229323 
1 1 1  -10   21   37 o   23.698   0.5862  566.399   26.878  551.218   33.767  592.651   44.405   23.318   0.7241   24.077   0.9221 -0.7589836 1.172437 
1 1 1  -10   21   38 o   20.142   0.5932  415.253   22.825  411.613   38.303  417.258   28.422   20.009   0.9571   20.275   0.7009 -0.2656479 1.186346 
1 1 1  -10   21   39 o   7.4043   0.9334   59.680   12.951   55.740   21.126   62.052   16.392   7.0751   1.5369   7.7335   1.0598 -0.6584744 1.866892 
1 1 1  -10   21   40 o   8.3544   0.8153   69.207   13.227   96.929   21.755   52.949   16.660   9.6150   1.1313   7.0938   1.1742 2.521205 1.630540 
1 1 1  -10   21   41 o   5.9983   0.9665   35.021   11.942   65.602   19.915   17.852   14.922   7.8252   1.2725   4.1714   1.4552 3.653829 1.933096 
1 1 1  -10   21   42 o   3.8314   0.9832   14.794   10.018   2.0467   18.819   19.834   11.834   3.4373   1.4878   4.2255   1.2856 -0.7881849 1.966313 
1 1 1  -10   21   43 o   2.5707   0.8144  -6.4821   9.4232 -33.0761   17.705   4.0295   11.131   2.2602   1.1124   2.8811   1.1898 -0.6209583 1.628841 
1 1 1  -10   21   44 o   9.6388   0.6996   96.858   12.322  105.761   22.908   93.233   14.617   9.8204   1.1664   9.4572   0.7728 0.3632069 1.399154 
1 1 1  -10   21   45 o   5.1444   1.0346   29.770   10.478   39.838   19.072   25.418   12.540   5.6368   1.6111   4.6519   1.2984 0.9848752 2.069177 
1 1 1  -10   22    1 o   28.924   0.4968  839.728   28.699  806.081   41.142  871.618   40.054   28.357   0.7254   29.492   0.6791 -1.134689 0.9936773 
1 1 1  -10   22    2 o   21.568   0.4613  465.943   19.890  470.815   28.604  461.383   27.675   21.676   0.6598   21.459   0.6448 0.2172565 0.9225775 
1 1 1  -10   22    3 o   29.951   0.5891  903.550   33.944  913.290   42.669  886.759   56.021   30.185   0.7068   29.717   0.9426 0.4685879 1.178136 
1 1 1  -10   22    4 o   25.580   0.5597  661.454   27.569  676.142   34.804  636.719   45.166   25.975   0.6700   25.185   0.8967 0.7897243 1.119312 
1 1 1  -10   22    5 o   27.482   0.6613  758.891   36.264  751.574   52.965  765.348   49.755   27.353   0.9682   27.611   0.9010 -0.2578506 1.322564 
1 1 1  -10   22    6 o   20.036   0.6035  402.038   24.152  430.461   35.006  376.218   33.365   20.711   0.8451   19.361   0.8617 1.350159 1.206928 
1 1 1  -10   22    7 o   13.261   0.6119  179.110   15.946  212.969   22.267  143.468   22.846   14.572   0.7641   11.950   0.9559 2.621836 1.223762 
1 1 1  -10   22    8 o   28.660   0.6570  825.888   37.597  768.537   53.032  883.841   53.310   27.654   0.9588   29.665   0.8985 -2.010908 1.314044 
1 1 1  -10   22    9 o   28.182   0.6440  798.075   36.280  802.587   50.522  793.272   52.130   28.267   0.8937   28.098   0.9277 0.1693573 1.288089 
1 1 1  -10   22   10 o   9.9306   0.6390   98.850   12.692   98.850   12.692   0.0000   0.0000   9.9306   0.6390  ?   ?       ?      ? 
1 1 1  -10   22   11 o   14.803   0.5374  206.020   14.236  190.623   16.480  251.306   28.262   13.792   0.5974   15.815   0.8935 -2.022921 1.074871 
1 1 1  -10   22   12 o   17.694   0.5657  313.621   17.667  312.816   20.598  315.862   34.365   17.668   0.5829   17.720   0.9696 -0.5257034E-01 1.131372 
1 1 1  -10   22   13 o   21.807   0.5610  471.730   22.080  464.295   26.011  490.906   41.773   21.522   0.6043   22.091   0.9454 -0.5697918 1.122070 
1 1 1  -10   22   14 o   44.003   0.5914  1945.89   52.011  1957.63   72.274  1933.28   74.906   44.146   0.8186   43.861   0.8539 0.2840652 1.182889 
1 1 1  -10   22   15 o   31.409   0.4977  991.830   31.195  1034.81   43.348  945.658   44.928   32.120   0.6748   30.697   0.7318 1.422905 0.9953992 
1 1 1  -10   22   16 o   31.602   0.4989  1002.34   31.508  1011.28   43.863  992.802   45.290   31.750   0.6908   31.454   0.7199 0.2956791 0.9977255 
1 1 1  -10   22   17 o   12.554   0.5697  157.060   13.399  154.704   16.252  162.060   23.677   12.419   0.6543   12.690   0.9329 -0.2713451 1.139495 
1 1 1  -10   22   18 o   12.483   0.6437  157.223   16.020  162.553   22.049  151.264   23.316   12.711   0.8673   12.254   0.9514 0.4568586 1.287376 
1 1 1  -10   22   19 o   12.770   0.5774  167.575   13.989  152.044   23.282  176.350   17.501   12.284   0.9476   13.255   0.6601 -0.9711056 1.154876 
1 1 1  -10   22   20 o   13.973   0.5639  197.475   14.960  192.115   25.360  200.336   18.527   13.815   0.9178   14.130   0.6556 -0.3150072 1.127894 
1 1 1  -10   22   21 o   10.302   0.6330  109.603   12.249   98.413   20.737  115.600   15.181   9.8749   1.0500   10.729   0.7075 -0.8543863 1.266094 
1 1 1  -10   22   22 o   11.093   0.5953  122.121   12.634  130.042   21.524  117.959   15.604   11.353   0.9479   10.833   0.7202 0.5200624 1.190503 
1 1 1  -10   22   23 o   15.559   0.5881  250.034   16.891  226.996   29.643  261.111   20.555   14.992   0.9886   16.126   0.6373 -1.133737 1.176280 
1 1 1  -10   22   24 o   24.267   0.5873  593.065   26.478  593.740   47.152  592.754   31.999   24.245   0.9724   24.290   0.6587 -0.4573441E-01 1.174515 
1 1 1  -10   22   25 o   22.178   0.5804  493.032   23.882  502.194   42.826  488.897   28.771   22.297   0.9604   22.059   0.6521 0.2373867 1.160844 
1 1 1  -10   22   26 o   10.275   0.6913  111.486   12.868   94.865   22.871  119.184   15.565   9.6639   1.1833   10.886   0.7149 -1.221937 1.382515 
1 1 1  -10   22   27 o   17.811   0.5775  311.522   19.219  342.522   34.606  297.697   23.110   18.413   0.9397   17.209   0.6715 1.204245 1.154955 
1 1 1  -10   22   28 o   16.890   0.6233  286.714   19.989  283.964   24.614  292.042   34.259   16.796   0.7327   16.983   1.0086 -0.1874638 1.246665 
1 1 1  -10   22   29 o   7.2785   1.0267   56.562   14.043   59.369   17.566   51.591   23.376   7.6384   1.1499   6.9185   1.7012 0.7198987 2.053377 
1 1 1  -10   22   30 o   27.512   0.6594  789.632   33.657  835.263   41.309  699.521   58.051   28.798   0.7172   26.226   1.1067 2.572104 1.318823 
1 1 1  -10   22   31 f   8.5680   0.9463   63.915   13.896   99.816   30.709   54.670   15.583   9.8060   1.5658   7.3300   1.0630 2.476067 1.892517 
1 1 1  -10   22   32 o   19.834   0.6746  396.336   26.761   0.0000   0.0000  396.336   26.761  ?   ?    19.834   0.6746      ?      ? 
1 1 1  -10   22   33 o   3.4018   1.4039   4.1625   15.483   0.0000   0.0000   4.1625   15.483  ?   ?    3.4018   1.4039      ?      ? 
1 1 1  -10   22   34 o   13.846   0.8317  204.472   22.091  148.378   32.549  252.376   30.079   11.954   1.3614   15.738   0.9556 -3.784407 1.663340 
1 1 1  -10   22   35 o   13.516   0.6325  179.086   16.436  162.239   20.224  211.851   28.204   12.641   0.8000   14.390   0.9800 -1.749682 1.265027 
1 1 1  -10   22   36 o   4.8913   1.0836   22.149   13.082   41.699   19.216   5.2622   17.859   6.1489   1.5600   3.6336   1.5044 2.515332 2.167236 
1 1 1  -10   22   37 o   7.9836   0.8209   63.483   12.742   79.142   21.301   54.757   15.901   8.6991   1.2243   7.2681   1.0939 1.431043 1.641813 
1 1 1  -10   22   38 o   5.2833   1.0223   26.224   11.714   51.154   19.358   11.821   14.714   6.8006   1.4664   3.7660   1.4248 3.034563 2.044613 
1 1 1  -10   22   39 o   9.9729   0.7775  110.540   14.241   83.397   23.523  126.245   17.893   8.8441   1.3298   11.102   0.8059 -2.257629 1.554972 
1 1 1  -10   22   40 f   6.3534   0.9396   42.556   10.782   48.432   20.255   40.233   12.736   6.5036   1.5742   6.2033   1.0265 0.3002334 1.879297 
1 1 1  -10   22   41 o   8.5104   0.8473   88.522   11.629   58.085   21.225  101.579   13.902   7.0728   1.5438   9.9480   0.6987 -2.875188 1.694564 
1 1 1  -10   22   42 o   11.658   0.6972  156.801   13.702  116.341   25.757  172.770   16.181   10.321   1.2478   12.996   0.6225 -2.675076 1.394485 
1 1 1  -10   22   43 o   11.865   0.6146  142.159   13.237  162.746   25.205  134.319   15.555   12.321   1.0228   11.409   0.6817 0.9127941 1.229198 
1 1 1  -10   22   44 o   7.8655   0.7757   62.647   11.253   81.678   21.309   55.287   13.252   8.5308   1.2490   7.2002   0.9203 1.330549 1.551373 
1 1 1  -10   22   45 o   4.3270   1.1763   16.278   11.032   36.416   28.088   12.605   11.996   5.1651   1.9651   3.4890   1.2933 1.676088 2.352551 
1 1 1  -10   23    1 o   18.931   0.5342  364.921   19.578  383.072   25.108  336.766   31.270   19.549   0.6422   18.312   0.8538 1.236389 1.068338 
1 1 1  -10   23    2 o   16.720   0.5239  280.380   17.100  280.096   21.913  280.822   27.345   16.715   0.6555   16.725   0.8175 -0.1008034E-01 1.047815 
1 1 1  -10   23    3 o   12.759   0.5348  165.128   13.211  170.933   16.866  155.914   21.250   13.058   0.6458   12.460   0.8527 0.5980854 1.069669 
1 1 1  -10   23    4 o   47.484   0.7655  2302.14   68.880  2375.23   85.548  2167.42  116.144   48.626   0.8797   46.342   1.2531 2.283691 1.531041 
1 1 1  -10   23    5 o   26.338   0.6477  696.270   34.073  713.386   49.746  681.145   46.765   26.640   0.9337   26.036   0.8981 0.6039410 1.295481 
1 1 1  -10   23    6 o   6.0414   0.7592   39.346   8.4833   30.711   13.687   44.733   10.810   5.4078   1.2846   6.6750   0.8097 -1.267243 1.518486 
1 1 1  -10   23    7 o   13.657   0.5067  182.165   13.554  211.244   22.023  164.436   17.196   14.508   0.7590   12.805   0.6714 1.703004 1.013330 
1 1 1  -10   23    8 o   32.554   0.6033  1064.30   37.728  1066.02   62.797  1063.34   47.194   32.554   0.9645   32.555   0.7249 -0.6866455E-03 1.206511 
1 1 1  -10   23    9 o   12.482   0.6260  156.119   15.166  154.646   19.212  158.554   24.705   12.411   0.7740   12.552   0.9841 -0.1407099 1.251975 
1 1 1  -10   23   10 o   24.074   0.5899  580.126   25.231  577.624   29.517  586.917   48.622   24.003   0.6148   24.144   1.0069 -0.1409569 1.179788 
1 1 1  -10   23   11 o   34.906   0.6692  1229.87   42.134  1235.38   49.870  1216.14   78.765   35.088   0.7106   34.723   1.1342 0.3650208 1.338413 
1 1 1  -10   23   12 o   32.565   0.6712  1093.30   38.954  1127.63   46.088  1007.45   72.886   33.528   0.6873   31.602   1.1532 1.925854 1.342470 
1 1 1  -10   23   13 o   47.858   0.7824  2297.51   69.146  2279.22   82.997  2339.01  125.013   47.621   0.8714   48.094   1.2997 -0.4728394 1.564784 
1 1 1  -10   23   14 o   43.074   0.5925  1868.35   50.939  1949.95   70.872  1781.14   73.264   44.058   0.8043   42.091   0.8703 1.966541 1.185043 
1 1 1  -10   23   15 o   38.894   0.5580  1522.66   43.327  1582.78   60.278  1458.40   62.320   39.696   0.7592   38.091   0.8180 1.605156 1.116081 
1 1 1  -10   23   16 o   26.418   0.4741  701.504   25.009  721.583   34.697  679.791   36.080   26.816   0.6469   26.021   0.6933 0.7948151 0.9482576 
1 1 1  -10   23   17 o   29.814   0.4911  892.160   29.273  881.161   40.841  903.779   41.979   29.626   0.6893   30.002   0.6996 -0.3760185 0.9821237 
1 1 1  -10   23   18 o   28.104   0.4859  792.683   27.304  791.106   38.120  794.345   39.127   28.077   0.6789   28.131   0.6954 -0.5494118E-01 0.9718425 
1 1 1  -10   23   19 f   29.724   0.6242  902.785   34.653  928.811   42.400  850.432   60.137   30.415   0.6970   29.033   1.0357 1.382202 1.248393 
1 1 1  -10   23   20 o   21.008   0.4669  443.087   19.614  450.018   28.030  436.436   27.456   21.168   0.6621   20.847   0.6585 0.3214073 0.9337981 
1 1 1  -10   23   21 o   19.250   0.4661  372.152   17.935  373.062   25.839  371.307   24.914   19.271   0.6704   19.228   0.6478 0.4248428E-01 0.9322791 
1 1 1  -10   23   22 o   11.981   0.5089  143.759   12.170  154.808   17.876  134.214   16.616   12.408   0.7203   11.554   0.7191 0.8546772 1.017818 
1 1 1  -10   23   23 o   23.038   0.4744  532.851   21.846  558.917   31.407  508.418   30.407   23.584   0.6658   22.492   0.6760 1.092321 0.9488211 
1 1 1  -10   23   24 o   17.326   0.4767  301.875   16.485  298.859   24.036  304.553   22.651   17.241   0.6971   17.410   0.6505 -0.1695290 0.9534400 
1 1 1  -10   23   25 o   37.875   0.7021  1459.37   49.270  1427.26   87.603  1474.23   59.588   37.487   1.1684   38.263   0.7787 -0.7759933 1.404128 
1 1 1  -10   23   26 f   11.791   0.6272  136.533   13.792  150.775   24.943  130.261   16.552   12.204   1.0219   11.378   0.7274 0.8263130 1.254376 
1 1 1  -10   23   27 o   20.797   0.5948  434.922   22.792  440.315   41.311  432.562   27.328   20.853   0.9905   20.740   0.6588 0.1122761 1.189620 
1 1 1  -10   23   28 o   14.184   0.6143  195.947   16.205  222.979   29.647  184.430   19.352   14.834   0.9993   13.535   0.7149 1.299703 1.228663 
1 1 1  -10   23   29 o   14.624   0.7711  218.643   22.433  236.734   31.144  199.134   32.341   15.271   1.0197   13.976   1.1570 1.295033 1.542207 
1 1 1  -10   23   30 o   9.9274   0.9767  105.232   18.365  123.057   24.909   84.004   27.183   10.983   1.1340   8.8717   1.5904 2.111448 1.953305 
1 1 1  -10   23   31 o   8.3989   1.0796   76.645   17.322   96.944   24.021   54.656   25.002   9.7223   1.2354   7.0755   1.7710 2.646840 2.159270 
1 1 1  -10   23   32 o   8.4205   0.9126   71.986   15.369   0.0000   0.0000   71.986   15.369  ?   ?    8.4205   0.9126      ?      ? 
1 1 1  -10   23   33 o   13.035   0.7466  171.921   19.463   0.0000   0.0000  171.921   19.463  ?   ?    13.035   0.7466      ?      ? 
1 1 1  -10   23   34 o   5.3981   1.7434   30.984   21.441   0.0000   0.0000   30.984   21.441  ?   ?    5.3981   1.7434      ?      ? 
1 1 1  -10   23   35 o   20.510   0.7180  432.062   29.277  432.726   43.844  431.528   39.330   20.494   1.0697   20.525   0.9581 -0.3137589E-01 1.436010 
1 1 1  -10   23   36 o   10.006   1.0871  110.005   20.218  102.777   33.131  114.293   25.520   9.5569   1.7994   10.454   1.2206 -0.8973370 2.174268 
1 1 1  -10   23   37 o   16.818   0.6624  282.672   20.302  311.977   38.191  271.128   23.970   17.316   1.1028   16.320   0.7344 0.9959240 1.324896 
1 1 1  -10   23   38 o   7.1911   1.0949   58.645   11.811   54.434   29.413   59.455   12.896   6.7729   2.0192   7.6092   0.8474 -0.8363810 2.189819 
1 1 1  -10   23   39 o   4.5717   1.0302   18.611   10.076   35.693   18.849   11.776   11.923   5.5852   1.6033   3.5581   1.2942 2.027015 2.060496 
1 1 1  -10   23   40 o   4.2195   0.9987   19.823   9.8088   11.701   18.650   22.928   11.533   3.9111   1.5676   4.5280   1.2380 -0.6168878 1.997479 
1 1 1  -10   23   41 o   18.072   0.5698  341.431   18.213  333.484   34.827  344.422   21.368   17.767   0.9801   18.377   0.5814 -0.6101913 1.139590 
1 1 1  -10   23   42 o   6.3865   0.9385   47.241   10.733   43.896   19.983   48.597   12.725   5.9999   1.6251   6.7731   0.9393 -0.7731891 1.877070 
1 1 1  -10   23   43 o   10.071   0.6632  101.785   12.258  125.580   23.230   92.602   14.431   10.731   1.0824   9.4116   0.7667 1.319366 1.326377 
1 1 1  -10   23   44 o   5.0892   1.0305   31.792   10.478   31.319   19.588   31.982   12.402   4.9436   1.6692   5.2348   1.2090 -0.2911682 2.061001 
1 1 1  -10   24    1 o   14.209   0.4725  202.499   13.429  203.870   19.069  201.150   18.914   14.257   0.6688   14.161   0.6678 0.9534073E-01 0.9450901 
1 1 1  -10   24    2 o   22.831   0.4720  523.034   21.540  514.635   30.844  531.029   30.094   22.650   0.6809   23.011   0.6539 -0.3607368 0.9440245 
1 1 1  -10   24    3 o   31.630   0.5068  1003.85   32.055  1010.04   45.722  997.865   44.952   31.726   0.7206   31.535   0.7127 0.1906738 1.013520 
1 1 1  -10   24    4 o   24.038   0.5735  579.559   25.916  582.841   45.208  577.952   31.629   24.071   0.9391   24.006   0.6588 0.6513405E-01 1.147093 
1 1 1  -10   24    5 o   13.971   0.5377  195.806   14.369  196.413   24.164  195.474   17.872   13.980   0.8642   13.962   0.6400 0.1771545E-01 1.075427 
1 1 1  -10   24    6 o   19.146   0.5381  368.904   19.686  364.810   33.057  371.154   24.505   19.052   0.8675   19.239   0.6368 -0.1871319 1.076199 
1 1 1  -10   24    7 o   34.549   0.6340  1201.58   41.797  1194.57   70.477  1205.39   51.912   34.444   1.0231   34.655   0.7490 -0.2108955 1.267942 
1 1 1  -10   24    8 o   4.1107   0.8002   17.501   7.0247   11.273   10.069   23.406   9.8050   3.4932   1.1966   4.7282   1.0627 -1.234978 1.600422 
1 1 1  -10   24    9 o   36.482   0.6921  1353.32   45.618  1372.54   54.190  1306.59   84.513   36.982   0.7327   35.982   1.1744 0.9997940 1.384177 
1 1 1  -10   24   10 o   11.154   0.6076  129.025   11.896  133.731   13.973  116.633   22.676   11.550   0.6049   10.759   1.0538 0.7910242 1.215106 
1 1 1  -10   24   11 o   38.558   0.6723  1457.95   47.569  1402.70   56.426  1593.69   88.439   37.375   0.7549   39.741   1.1127 -2.366539 1.344581 
1 1 1  -10   24   12 o   9.0648   0.6163   80.247   9.8186   77.736   11.345   87.743   19.601   8.8026   0.6444   9.3271   1.0508 -0.5245209 1.232611 
1 1 1  -10   24   13 o   6.3814   0.5775   41.295   7.2942   44.045   9.8518   37.959   10.852   6.6215   0.7439   6.1413   0.8835 0.4801803 1.154992 
1 1 1  -10   24   14 o   19.453   0.4397  379.787   17.077  382.047   23.501  377.259   24.858   19.516   0.6021   19.390   0.6410 0.1266098 0.8794425 
1 1 1  -10   24   15 o   21.982   0.4610  484.844   20.232  484.626   27.796  485.089   29.506   21.979   0.6323   21.986   0.6710 -0.6124496E-02 0.9220108 
1 1 1  -10   24   16 o   18.447   0.4484  340.499   16.524  321.468   22.728  361.839   24.067   17.901   0.6348   18.992   0.6336 -1.090916 0.8968909 
1 1 1  -10   24   17 o   53.685   0.6904  2906.75   74.110  2932.01  104.062  2880.76  105.570   53.927   0.9648   53.443   0.9877 0.4837685 1.380735 
1 1 1  -10   24   18 o   8.3485   0.5380   70.115   8.9799   67.828   12.694   72.406   12.704   8.2114   0.7730   8.4856   0.7486 -0.2741385 1.076050 
1 1 1  -10   24   19 o   12.831   0.4933  165.523   12.646  174.702   17.945  156.467   17.824   13.187   0.6804   12.476   0.7143 0.7101660 0.9865241 
1 1 1  -10   24   20 o   20.794   0.4652  434.268   19.334  455.144   27.568  414.061   27.122   21.287   0.6475   20.301   0.6680 0.9863148 0.9303250 
1 1 1  -10   24   21 f   13.374   0.4844  179.277   12.935  194.678   18.819  165.483   17.810   13.918   0.6761   12.830   0.6940 1.087692 0.9688914 
1 1 1  -10   24   22 o   13.843   0.5046  192.574   13.941  194.653   20.434  190.763   19.069   13.910   0.7345   13.775   0.6921 0.1350985 1.009234 
1 1 1  -10   24   23 o   15.815   0.4864  251.154   15.353  255.937   22.545  247.018   20.966   15.953   0.7066   15.677   0.6687 0.2757854 0.9728695 
1 1 1  -10   24   24 o   20.432   0.4806  418.311   19.604  453.611   28.623  387.123   26.904   21.242   0.6737   19.622   0.6856 1.620251 0.9612088 
1 1 1  -10   24   25 o   22.767   0.4835  520.308   21.993  551.453   31.889  492.056   30.372   23.416   0.6809   22.118   0.6866 1.298048 0.9669692 
1 1 1  -10   24   26 o   15.643   0.5011  246.908   15.588  240.290   23.133  252.412   21.096   15.444   0.7489   15.841   0.6659 -0.3969812 1.002123 
1 1 1  -10   24   27 o   9.4002   0.6274   88.871   11.687   92.489   17.918   86.191   15.419   9.5601   0.9371   9.2402   0.8343 0.3198643 1.254735 
1 1 1  -10   24   28 o   25.294   0.4973  643.437   25.128  667.182   36.645  622.364   34.522   25.731   0.7121   24.856   0.6944 0.8746204 0.9946252 
1 1 1  -10   24   29 o   8.2621   0.9605   69.373   14.755   65.236   18.088   77.602   25.508   7.9959   1.1311   8.5283   1.5527 -0.5324497 1.920996 
1 1 1  -10   24   30 o   9.8200   0.8427   99.435   15.712  100.924   19.485   96.667   26.568   9.9642   0.9778   9.6757   1.3729 0.2884474 1.685489 
1 1 1  -10   24   31 o   4.8745   1.8172   20.468   23.748   0.0000   0.0000   20.468   23.748  ?   ?    4.8745   1.8172      ?      ? 
1 1 1  -10   24   32 o   20.995   0.6798  445.309   28.545   0.0000   0.0000  445.309   28.545  ?   ?    20.995   0.6798      ?      ? 
1 1 1  -10   24   33 o   8.7519   0.9321   78.234   16.316   0.0000   0.0000   78.234   16.316  ?   ?    8.7519   0.9321      ?      ? 
1 1 1  -10   24   34 o   9.5624   1.2335   95.196   23.591   0.0000   0.0000   95.196   23.591  ?   ?    9.5624   1.2335      ?      ? 
1 1 1  -10   24   35 o   5.2474   1.7262   29.651   20.976   0.0000   0.0000   29.651   20.976  ?   ?    5.2474   1.7262      ?      ? 
1 1 1  -10   24   36 o   7.0260   0.9297   50.796   13.064   0.0000   0.0000   50.796   13.064  ?   ?    7.0260   0.9297      ?      ? 
1 1 1  -10   24   37 o   12.341   0.6475  154.703   15.981   0.0000   0.0000  154.703   15.981  ?   ?    12.341   0.6475      ?      ? 
1 1 1  -10   24   38 o   13.394   0.6373  182.530   17.073   0.0000   0.0000  182.530   17.073  ?   ?    13.394   0.6373      ?      ? 
1 1 1  -10   24   39 o   27.464   0.5993  768.764   32.921   0.0000   0.0000  768.764   32.921  ?   ?    27.464   0.5993      ?      ? 
1 1 1  -10   24   40 o   9.4942   0.7332   92.983   13.922   0.0000   0.0000   92.983   13.922  ?   ?    9.4942   0.7332      ?      ? 
1 1 1  -10   24   41 o   10.018   0.7160  103.782   14.346   0.0000   0.0000  103.782   14.346  ?   ?    10.018   0.7160      ?      ? 
1 1 1  -10   24   42 o   7.0799   0.8981   53.229   12.717   0.0000   0.0000   53.229   12.717  ?   ?    7.0799   0.8981      ?      ? 
1 1 1  -10   24   43 o   5.3103   1.1793   28.739   10.892   52.627   28.038   24.493   11.821   6.0661   1.9958   4.5545   1.2567 1.511518 2.358510 
1 1 1  -10   25    1 o   6.9454   0.9528   61.189   10.996   72.475   12.773   28.887   21.609   8.4962   0.7517   5.3946   1.7510 3.101602 1.905534 
1 1 1  -10   25    2 o   20.638   0.5586  396.118   21.724  340.707   25.979  524.929   39.610   18.426   0.7050   22.851   0.8667 -4.424700 1.117220 
1 1 1  -10   25    3 o   38.490   0.6808  1446.05   49.384  1363.23   59.712  1625.29   87.847   36.836   0.8105   40.144   1.0942 -3.307911 1.361663 
1 1 1  -10   25    4 o   43.240   0.7232  1872.37   58.934  1918.17  102.708  1849.89   71.959   43.578   1.1784   42.901   0.8387 0.6772270 1.446383 
1 1 1  -10   25    5 f   22.318   0.5599  504.479   23.699  487.295   40.178  513.647   29.348   22.007   0.9128   22.629   0.6485 -0.6214867 1.119722 
1 1 1  -10   25    6 o   12.031   0.5537  145.025   12.976  147.090   20.929  143.736   16.538   12.094   0.8653   11.967   0.6909 0.1264715 1.107313 
1 1 1  -10   25    7 o   13.687   0.5242  188.203   14.094  187.749   22.096  188.514   18.299   13.667   0.8083   13.706   0.6676 -0.3886032E-01 1.048348 
1 1 1  -10   25    8 o   12.224   0.6333  149.017   14.942  145.275   18.705  155.612   24.836   12.024   0.7779   12.424   0.9995 -0.4007740 1.266511 
1 1 1  -10   25    9 o   16.476   0.5395  264.359   16.081  253.738   18.873  292.506   30.723   15.906   0.5933   17.045   0.9012 -1.139376 1.078966 
1 1 1  -10   25   10 o   5.5514   0.7063   29.084   6.9202   26.017   8.0430   37.826   13.579   5.0873   0.7905   6.0154   1.1708 -0.9280844 1.412682 
1 1 1  -10   25   11 o   17.827   0.5652  322.780   17.833  326.678   20.902  312.357   34.184   18.049   0.5790   17.606   0.9708 0.4438210 1.130388 
1 1 1  -10   25   12 o   28.495   0.6196  815.409   31.871  813.553   37.678  820.079   59.757   28.474   0.6616   28.515   1.0478 -0.4099655E-01 1.239208 
1 1 1  -10   25   13 o   38.153   0.5459  1462.28   41.618  1458.42   57.655  1466.48   60.135   38.104   0.7566   38.202   0.7871 -0.9807968E-01 1.091720 
1 1 1  -10   25   14 o   20.482   0.4489  420.965   18.362  421.054   25.324  420.866   26.664   20.486   0.6181   20.478   0.6510 0.8251190E-02 0.8977135 
1 1 1  -10   25   15 o   16.188   0.4596  262.931   14.845  260.417   20.274  265.837   21.798   16.107   0.6294   16.269   0.6699 -0.1626301 0.9191688 
1 1 1  -10   25   16 o   33.277   0.5226  1113.20   34.766  1103.71   48.420  1123.30   49.950   33.133   0.7307   33.422   0.7473 -0.2887611 1.045142 
1 1 1  -10   25   17 o   20.650   0.4563  428.153   18.833  426.102   26.100  430.380   27.201   20.600   0.6335   20.700   0.6570 -0.9992790E-01 0.9126963 
1 1 1  -10   25   18 o   21.911   0.4668  482.240   20.450  479.836   28.572  484.764   29.283   21.856   0.6537   21.966   0.6666 -0.1099606 0.9335850 
1 1 1  -10   25   19 o   21.278   0.4616  454.989   19.640  463.062   27.642  446.758   27.910   21.470   0.6437   21.086   0.6618 0.3840923 0.9232381 
1 1 1  -10   25   20 o   4.8494   0.8559   24.899   8.2774   23.228   12.078   26.378   11.366   4.6978   1.2597   5.0010   1.1590 -0.3031669 1.711773 
1 1 1  -10   25   21 o   23.068   0.4825  534.795   22.254  541.563   31.912  528.387   31.051   23.209   0.6875   22.927   0.6772 0.2822571 0.9649755 
1 1 1  -10   25   22 o   15.313   0.4924  236.016   15.052  231.681   21.835  239.941   20.778   15.176   0.7194   15.450   0.6724 -0.2739992 0.9847633 
1 1 1  -10   25   23 o   20.878   0.4818  437.666   20.099  465.035   29.029  412.462   27.856   21.506   0.6749   20.251   0.6878 1.254192 0.9636035 
1 1 1  -10   25   24 o   9.1009   0.6029   84.006   10.863   80.594   16.384   86.682   14.512   8.9285   0.9175   9.2733   0.7824 -0.3448610 1.205849 
1 1 1  -10   25   25 o   12.740   0.5294  163.070   13.434  168.390   20.066  158.748   18.085   12.925   0.7763   12.556   0.7202 0.3685150 1.058899 
1 1 1  -10   25   26 o   24.438   0.4926  600.436   24.054  624.600   34.937  578.658   33.167   24.903   0.7015   23.972   0.6918 0.9310322 0.9851926 
1 1 1  -10   25   27 o   10.321   0.5932  106.392   12.096  115.829   18.920   99.868   15.730   10.697   0.8843   9.9450   0.7909 0.7523174 1.186397 
1 1 1  -10   25   28 o   13.972   0.6543  181.626   16.609  238.153   32.500  161.645   19.323   15.291   1.0627   12.653   0.7635 2.637408 1.308594 
1 1 1  -10   25   29 o   14.388   0.7116  214.075   17.552  204.167   35.081  217.383   20.271   14.095   1.2445   14.682   0.6904 -0.5864592 1.423121 
1 1 1  -10   25   30 o   8.9521   1.4799   83.606   26.497   0.0000   0.0000   83.606   26.497  ?   ?    8.9521   1.4799      ?      ? 
1 1 1  -10   25   31 o   11.844   1.2211  145.107   28.926   0.0000   0.0000  145.107   28.926  ?   ?    11.844   1.2211      ?      ? 
1 1 1  -10   25   32 o   12.515   0.7863  159.078   19.682   0.0000   0.0000  159.078   19.682  ?   ?    12.515   0.7863      ?      ? 
1 1 1  -10   25   33 o   14.932   0.7365  225.009   21.424  250.350   35.176  210.065   27.013   15.547   1.1313   14.317   0.9434 1.230282 1.473007 
1 1 1  -10   25   34 o   15.936   0.7274  255.230   22.705  298.280   36.903  229.007   28.802   16.956   1.0882   14.915   0.9655 2.041599 1.454770 
1 1 1  -10   25   35 o   10.837   0.8017  116.259   15.155  136.066   30.906  109.988   17.390   11.310   1.3663   10.364   0.8390 0.9460697 1.603351 
1 1 1  -10   25   36 o   16.959   0.6235  287.654   17.697  312.147   37.738  280.748   20.037   17.277   1.0921   16.640   0.6021 0.6369762 1.247078 
1 1 1  -10   25   37 o   10.807   0.7405  103.404   13.258  159.822   30.742   90.514   14.695   12.225   1.2573   9.3885   0.7826 2.836557 1.481012 
1 1 1  -10   25   38 o   19.131   0.6510  373.126   23.450  412.140   41.509  354.839   28.419   19.717   1.0526   18.544   0.7662 1.173225 1.301960 
1 1 1  -10   25   39 o   11.804   0.6727  143.044   15.881   0.0000   0.0000  143.044   15.881  ?   ?    11.804   0.6727      ?      ? 
1 1 1  -10   25   40 o   7.4630   0.8774   58.564   13.096   0.0000   0.0000   58.564   13.096  ?   ?    7.4630   0.8774      ?      ? 
1 1 1  -10   25   41 o   4.0671   1.2666   18.889   11.407   0.0000   0.0000   18.889   11.407  ?   ?    4.0671   1.2666      ?      ? 
1 1 1  -10   25   42 o   11.290   0.6649  132.474   15.013   0.0000   0.0000  132.474   15.013  ?   ?    11.290   0.6649      ?      ? 
1 1 1  -10   26    1 o   14.457   0.5796  204.842   15.782  195.030   19.104  225.927   28.006   13.938   0.6853   14.976   0.9350 -1.038331 1.159254 
1 1 1  -10   26    2 o   33.322   0.6503  1101.34   40.834  1069.27   49.657  1168.33   71.762   32.621   0.7611   34.023   1.0546 -1.402481 1.300569 
1 1 1  -10   26    3 o   20.486   0.6711  421.888   27.464  404.004   37.713  442.084   40.075   20.026   0.9416   20.946   0.9566 -0.9200859 1.342275 
1 1 1  -10   26    4 o   13.156   0.6723  173.466   17.539  167.837   23.172  181.017   26.838   12.913   0.8973   13.399   1.0015 -0.4865589 1.344628 
1 1 1  -10   26    5 o   11.961   0.6696  142.788   15.867  135.089   20.827  153.438   24.493   11.585   0.8989   12.338   0.9926 -0.7529392 1.339141 
1 1 1  -10   26    6 o   23.637   0.6647  563.653   31.227  572.641   42.086  552.644   46.579   23.857   0.8821   23.417   0.9945 0.4396496 1.329344 
1 1 1  -10   26    7 o   22.384   0.6646  512.577   29.162  556.008   38.684  455.399   44.385   23.518   0.8224   21.250   1.0443 2.267845 1.329298 
1 1 1  -10   26    8 o   13.439   0.5652  183.700   13.580  186.511   16.027  176.543   25.573   13.639   0.5875   13.239   0.9658 0.3995409 1.130470 
1 1 1  -10   26    9 o   27.810   0.6314  798.029   31.194  822.990   36.837  734.762   58.646   28.641   0.6431   26.979   1.0869 1.661062 1.262863 
1 1 1  -10   26   10 f   7.8408   0.6556   61.177   9.0251   60.369   10.466   63.519   17.823   7.7546   0.6748   7.9270   1.1242 -0.1723595 1.311204 
1 1 1  -10   26   11 o   21.981   0.5653  479.252   22.475  470.349   26.500  502.069   42.422   21.650   0.6120   22.313   0.9506 -0.6630917 1.130602 
1 1 1  -10   26   12 o   13.970   0.4445  195.208   12.380  187.600   16.716  204.449   18.423   13.671   0.6114   14.269   0.6455 -0.5977001 0.8890987 
1 1 1  -10   26   13 o   6.1624   0.6291   38.664   7.5585   40.159   9.7742   36.440   11.921   6.3180   0.7735   6.0068   0.9923 0.3112912 1.258186 
1 1 1  -10   26   14 o   23.157   0.4736  538.782   21.898  539.752   30.119  537.695   31.893   23.182   0.6496   23.132   0.6894 0.5051804E-01 0.9472123 
1 1 1  -10   26   15 o   6.9254   0.6137   48.192   8.4785   46.342   11.512   50.385   12.534   6.7818   0.8487   7.0690   0.8865 -0.2872310 1.227313 
1 1 1  -10   26   16 o   28.316   0.4956  806.554   28.041  818.676   39.007  793.591   40.338   28.540   0.6834   28.092   0.7180 0.4479980 0.9911886 
1 1 1  -10   26   17 f   28.873   0.5011  837.856   28.927  822.290   40.311  854.381   41.535   28.598   0.7048   29.149   0.7125 -0.5509663 1.002174 
1 1 1  -10   26   18 o   22.186   0.4705  494.368   20.869  481.571   29.122  507.877   29.922   21.891   0.6652   22.481   0.6655 -0.5898781 0.9409298 
1 1 1  -10   26   19 o   25.201   0.4817  638.445   24.273  638.778   34.043  638.102   34.619   25.209   0.6752   25.193   0.6871 0.1564407E-01 0.9633222 
1 1 1  -10   26   20 o   16.181   0.4753  263.120   15.380  269.861   21.965  256.637   21.543   16.385   0.6703   15.978   0.6741 0.4069862 0.9506645 
1 1 1  -10   26   21 o   26.388   0.4954  700.359   26.139  721.164   37.213  680.096   36.725   26.776   0.6949   26.000   0.7063 0.7760925 0.9907812 
1 1 1  -10   26   22 o   19.334   0.4876  375.687   18.841  386.677   27.311  365.706   26.027   19.602   0.6966   19.066   0.6826 0.5365505 0.9752846 
1 1 1  -10   26   23 o   23.090   0.4919  536.017   22.689  574.403   32.608  499.990   31.590   23.893   0.6824   22.286   0.7087 1.606716 0.9838520 
1 1 1  -10   26   24 o   33.083   0.6438  1101.56   40.200  1124.63   69.771  1090.10   49.186   33.279   1.0483   32.887   0.7478 0.3914871 1.287666 
1 1 1  -10   26   25 o   5.4322   1.0963   31.960   11.088   25.046   24.961   33.659   12.376   5.2147   1.8761   5.6497   1.1347 -0.4349847 2.192596 
1 1 1  -10   26   26 o   23.865   0.5925  563.656   26.553  611.644   47.209  541.451   32.113   24.550   0.9615   23.180   0.6927 1.370094 1.185017 
1 1 1  -10   26   27 o   12.796   0.6915  160.888   15.797  178.902   30.839  154.481   18.393   13.221   1.1663   12.370   0.7435 0.8508883 1.383098 
1 1 1  -10   26   28 o   23.840   0.5930  555.148   26.609  636.706   47.617  518.115   32.087   25.023   0.9515   22.657   0.7081 2.366362 1.186048 
1 1 1  -10   26   29 o   8.4984   0.9714   76.985   13.164   74.963   27.917   77.563   14.928   8.2578   1.7450   8.7390   0.8541 -0.4811716 1.942791 
1 1 1  -10   26   30 o   11.100   1.2942  128.175   28.732   0.0000   0.0000  128.175   28.732  ?   ?    11.100   1.2942      ?      ? 
1 1 1  -10   26   31 o   7.0896   1.0930   51.818   15.498   0.0000   0.0000   51.818   15.498  ?   ?    7.0896   1.0930      ?      ? 
1 1 1  -10   26   32 o   9.7923   0.9079   98.218   17.782   0.0000   0.0000   98.218   17.782  ?   ?    9.7923   0.9079      ?      ? 
1 1 1  -10   26   33 o   9.4639   0.9271   85.357   16.659  129.502   29.696   65.086   20.123   11.064   1.3420   7.8635   1.2795 3.200853 1.854214 
1 1 1  -10   26   34 o   16.154   0.7215  263.864   22.900  306.087   36.805  237.194   29.252   17.152   1.0729   15.155   0.9651 1.996806 1.443079 
1 1 1  -10   26   35 o   4.5243   1.0692   23.024   12.278  -7.5255   26.846   31.105   13.807   3.7469   1.6904   5.3017   1.3098 -1.554819 2.138412 
1 1 1  -10   26   36 o   15.192   0.6303  222.163   15.922  271.049   35.151  209.543   17.860   16.033   1.0962   14.350   0.6223 1.682618 1.260527 
1 1 1  -10   26   37 o   18.166   0.6065  316.568   18.497  395.644   40.473  295.693   20.795   19.312   1.0479   17.021   0.6109 2.291313 1.212946 
1 1 1  -10   26   38 o   8.2171   1.0320   72.393   12.146   84.068   30.597   70.209   13.233   8.2118   1.9006   8.2223   0.8047 -0.1053905E-01 2.063938 
1 1 1  -10   26   39 o   8.3792   0.8713   62.786   12.103  107.931   28.379   52.750   13.381   9.7081   1.4616   7.0504   0.9489 2.657753 1.742626 
1 1 1  -10   26   40 o   3.4617   1.0323   8.1903   10.296  -5.0749   26.600   10.528   11.166   3.6013   1.6473   3.3220   1.2445 0.2792997 2.064564 
1 1 1  -10   26   41 o   3.5760   0.9814   12.391   10.640 -22.9160   26.583   19.126   11.610   3.1023   1.4878   4.0498   1.2803 -0.9474635 1.962851 
1 1 1  -10   27    1 o   6.5149   0.7003   45.445   8.3784   27.744   11.930   62.674   11.770   5.1334   1.1858   7.8965   0.7453 -2.763042 1.400579 
1 1 1  -10   27    2 o   19.072   0.4609  366.704   17.507  339.516   25.280  391.760   24.269   18.386   0.6875   19.759   0.6141 -1.372654 0.9218446 
1 1 1  -10   27    3 o   17.685   0.5648  319.988   18.622  299.425   32.372  330.159   22.767   17.233   0.9392   18.137   0.6276 -0.9038277 1.129627 
1 1 1  -10   27    4 o   9.3335   0.5899   89.245   10.615   81.390   17.058   94.211   13.561   8.9833   0.9494   9.6837   0.7002 -0.7004366 1.179724 
1 1 1  -10   27    5 o   12.314   0.5629  154.922   13.248  144.231   21.862  161.127   16.654   11.961   0.9138   12.667   0.6574 -0.7057610 1.125711 
1 1 1  -10   27    6 o   17.481   0.5142  301.770   17.554  331.628   28.581  283.687   22.243   18.155   0.7871   16.807   0.6617 1.348444 1.028338 
1 1 1  -10   27    7 o   10.779   0.6575  120.404   13.514  129.434   17.129  105.519   21.992   11.344   0.7550   10.213   1.0767 1.131580 1.314981 
1 1 1  -10   27    8 o   21.081   0.5865  459.733   21.978  475.456   25.989  420.252   41.183   21.766   0.5970   20.395   1.0096 1.370489 1.172923 
1 1 1  -10   27    9 o   14.356   0.5576  209.666   14.319  212.556   16.898  202.307   26.966   14.554   0.5805   14.158   0.9523 0.3959961 1.115281 
1 1 1  -10   27   10 o   7.3856   0.8487   54.197   12.076   68.263   19.298   45.144   15.482   8.2040   1.1761   6.5672   1.2237 1.636879 1.697300 
1 1 1  -10   27   11 o   15.285   0.6807  237.708   20.604  272.724   28.931  201.669   29.350   16.448   0.8795   14.121   1.0392 2.326517 1.361411 
1 1 1  -10   27   12 o   11.363   0.7003  130.325   15.832  148.897   22.871  113.235   21.939   12.145   0.9416   10.580   1.0368 1.564348 1.400532 
1 1 1  -10   27   13 o   6.1423   0.9131   40.778   10.601   33.485   17.702   44.856   13.237   5.6230   1.5323   6.6617   0.9935 -1.038753 1.826184 
1 1 1  -10   27   14 o   13.180   0.6881  176.216   18.014  200.543   25.546  152.159   25.404   14.098   0.9060   12.263   1.0358 1.834693 1.376157 
1 1 1  -10   27   15 o   10.072   0.7415  102.416   14.916  109.909   21.703   95.710   20.534   10.421   1.0413   9.7229   1.0559 0.6980124 1.483026 
1 1 1  -10   27   16 o   26.940   0.7269  746.294   38.516  846.782   52.570  629.847   56.591   28.965   0.9075   24.915   1.1357 4.049362 1.453715 
1 1 1  -10   27   17 o   20.470   0.5920  423.326   22.564  424.911   27.350  419.948   39.929   20.561   0.6651   20.380   0.9796 0.1809139 1.184049 
1 1 1  -10   27   18 o   6.5691   0.7718   46.408   9.4649   54.222   12.440   35.667   14.585   7.3326   0.8483   5.8056   1.2897 1.527013 1.543631 
1 1 1  -10   27   19 o   16.487   0.5868  266.995   19.012  312.791   30.550  238.048   24.288   17.604   0.8677   15.370   0.7901 2.234579 1.173544 
1 1 1  -10   27   20 o   26.914   0.5893  726.620   30.286  745.563   51.367  716.525   37.497   27.146   0.9461   26.682   0.7027 0.4643517 1.178520 
1 1 1  -10   27   21 o   28.950   0.5991  808.755   33.330  981.039   57.461  721.396   40.917   31.146   0.9225   26.755   0.7647 4.390688 1.198176 
1 1 1  -10   27   22 o   6.1756   1.0919   34.977   11.536   53.429   25.364   30.165   12.954   7.0198   1.7985   5.3314   1.2385 1.688372 2.183722 
1 1 1  -10   27   23 o   20.299   0.5901  409.843   22.442  435.411   39.889  398.001   27.146   20.720   0.9626   19.879   0.6828 0.8406429 1.180156 
1 1 1  -10   27   24 o   11.270   0.7268  116.292   14.692  159.430   29.597  102.186   16.925   12.488   1.1850   10.052   0.8418 2.435747 1.453589 
1 1 1  -10   27   25 f   21.595   0.6015  460.531   24.231  504.029   43.700  441.219   29.118   22.270   0.9812   20.920   0.6959 1.350101 1.202912 
1 1 1  -10   27   26 o   17.072   0.6350  290.219   19.624  308.824   37.087  282.984   23.127   17.395   1.0660   16.750   0.6904 0.6449642 1.270051 
1 1 1  -10   27   27 o   10.715   0.7335  104.493   12.121  138.646   30.203   97.936   13.234   11.578   1.3043   9.8516   0.6717 1.726403 1.467095 
1 1 1  -10   27   28 o   5.8511   1.0684   40.118   10.065   24.545   27.919   42.444   10.791   5.2391   1.9669   6.4631   0.8348 -1.223946 2.136755 
1 1 1  -10   27   29 f   11.077   0.6250  123.890   13.845   0.0000   0.0000  123.890   13.845  ?   ?    11.077   0.6250      ?      ? 
1 1 1  -10   27   30 o   5.1744   1.0355   28.463   10.342   0.0000   0.0000   28.463   10.342  ?   ?    5.1744   1.0355      ?      ? 
1 1 1  -10   27   31 o   5.3602   1.3389   31.449   14.311   0.0000   0.0000   31.449   14.311  ?   ?    5.3602   1.3389      ?      ? 
1 1 1  -10   27   32 o   4.6080   1.2026   20.304   14.582   9.9255   25.948   25.095   17.629   4.3698   1.8116   4.8461   1.5820 -0.4762807 2.405120 
1 1 1  -10   27   33 o   9.2962   1.0982  100.014   18.402   79.343   30.573  111.757   23.044   8.2520   1.8927   10.340   1.1143 -2.088463 2.196349 
1 1 1  -10   27   34 o   19.500   0.6966  390.001   26.928  436.181   41.576  356.630   35.343   20.457   1.0162   18.543   0.9530 1.914051 1.393110 
1 1 1  -10   27   35 o   13.264   0.7121  167.147   16.649  223.247   34.293  149.848   19.044   14.465   1.1854   12.063   0.7893 2.401441 1.424151 
1 1 1  -10   27   36 o   6.5733   1.0937   56.858   13.095   33.748   27.609   63.566   14.875   5.3728   1.9671   7.7738   0.9567 -2.401046 2.187447 
1 1 1  -10   27   37 o   12.730   0.7138  159.406   14.398  194.127   33.745  151.679   15.920   13.300   1.2686   12.159   0.6546 1.141133 1.427530 
1 1 1  -10   27   38 o   5.4788   1.1832   27.320   10.843   57.191   28.621   22.315   11.716   6.5451   2.0010   4.4126   1.2633 2.132534 2.366387 
1 1 1  -10   27   39 o   7.3828   1.0486   62.223   11.745   68.622   28.020   60.859   12.936   7.1766   1.9161   7.5889   0.8523 -0.4122486 2.097147 
1 1 1  -10   27   40 o   7.9825   0.9085   57.428   12.182  108.505   28.263   45.773   13.500   9.5109   1.4858   6.4541   1.0459 3.056789 1.817006 
1 1 1  -10   28    1 o   14.123   0.5007  191.320   13.041  178.104   15.435  224.287   24.378   13.322   0.5793   14.924   0.8167 -1.601981 1.001329 
1 1 1  -10   28    2 o   18.599   0.4745  350.620   17.494  310.703   25.442  386.420   24.094   17.579   0.7237   19.619   0.6141 -2.040234 0.9490819 
1 1 1  -10   28    3 o   39.755   0.5768  1593.60   45.794  1538.70   65.808  1645.14   63.764   39.081   0.8419   40.428   0.7886 -1.347378 1.153587 
1 1 1  -10   28    4 o   6.1642   0.6437   38.264   7.5827   28.610   10.115   50.650   11.457   5.2359   1.0024   7.0925   0.8077 -1.856582 1.287335 
1 1 1  -10   28    5 o   18.377   0.4559  339.403   16.743  323.169   23.669  355.661   23.686   17.935   0.6598   18.819   0.6293 -0.8839664 0.9118205 
1 1 1  -10   28    6 o   20.880   0.4534  437.672   18.930  425.493   26.422  450.518   27.135   20.582   0.6419   21.179   0.6406 -0.5967712 0.9068514 
1 1 1  -10   28    7 o   33.391   0.6297  1141.68   35.292  1156.69   40.329  1092.62   72.928   33.945   0.5940   32.837   1.1105 1.108765 1.259369 
1 1 1  -10   28    8 o   22.781   0.6110  553.169   24.542  593.141   29.216  457.347   45.235   24.307   0.6010   21.255   1.0641 3.051765 1.222078 
1 1 1  -10   28    9 o   29.801   0.9900  897.653   59.005  897.653   59.005   0.0000   0.0000   29.801   0.9900  ?   ?       ?      ? 
1 1 1  -10   28   10 f   12.318   0.9597  153.268   23.642  153.268   23.642   0.0000   0.0000   12.318   0.9597  ?   ?       ?      ? 
1 1 1  -10   28   11 o   21.942   0.6467  485.966   28.375  477.974   40.184  493.915   40.074   21.760   0.9234   22.123   0.9057 -0.3638039 1.293388 
1 1 1  -10   28   12 f   6.4588   1.0410   44.652   13.199   37.333   18.930   51.576   18.412   5.9232   1.5719   6.9945   1.3652 -1.071259 2.081967 
1 1 1  -10   28   13 o   32.761   1.0142  1085.89   66.449  1085.89   66.449   0.0000   0.0000   32.761   1.0142  ?   ?       ?      ? 
1 1 1  -10   28   14 o   13.035   0.9582  171.725   24.981  171.725   24.981   0.0000   0.0000   13.035   0.9582  ?   ?       ?      ? 
1 1 1  -10   28   15 o   28.128   0.9575  799.726   53.866  799.726   53.866   0.0000   0.0000   28.128   0.9575  ?   ?       ?      ? 
1 1 1  -10   28   16 o   8.1391   0.8112   67.133   13.056   68.481   20.108   66.152   17.167   8.2004   1.2260   8.0779   1.0626 0.1225243 1.622421 
1 1 1  -10   28   17 o   8.9289   0.7715   79.363   13.606   91.131   21.406   71.386   17.624   9.4684   1.1304   8.3894   1.0504 1.078995 1.543099 
1 1 1  -10   28   18 o   9.7418   0.7768   95.072   15.020  112.541   22.734   81.540   20.009   10.527   1.0798   8.9561   1.1170 1.571282 1.553606 
1 1 1  -10   28   19 o   17.618   0.6806  316.091   23.776  362.043   33.563  269.796   33.688   18.927   0.8866   16.308   1.0328 2.618793 1.361193 
1 1 1  -10   28   20 o   16.974   0.6722  292.017   22.782  313.087   32.402  271.414   32.040   17.586   0.9212   16.361   0.9791 1.225084 1.344395 
1 1 1  -10   28   21 o   14.101   0.6118  205.191   15.485  191.739   28.720  210.705   18.386   13.731   1.0458   14.471   0.6353 -0.7392979 1.223622 
1 1 1  -10   28   22 o   13.698   0.6575  181.941   16.933  214.541   30.519  167.441   20.354   14.520   1.0509   12.876   0.7904 1.643970 1.314981 
1 1 1  -10   28   23 o   14.248   0.5970  191.449   14.416  232.533   31.061  180.169   16.276   15.115   1.0275   13.381   0.6082 1.733634 1.194019 
1 1 1  -10   28   24 o   9.9902   0.7318   86.633   11.722  128.980   28.373   77.917   12.872   11.196   1.2671   8.7846   0.7326 2.411198 1.463675 
1 1 1  -10   28   25 o   13.077   0.6561  164.595   13.803  190.054   31.595  158.589   15.345   13.607   1.1610   12.547   0.6115 1.059701 1.312158 
1 1 1  -10   28   26 o   3.7533   0.9867   12.996   8.6741 -13.8686   25.794   16.421   9.2105   3.5628   1.6268   3.9439   1.1170 -0.3810098 1.973330 
1 1 1  -10   28   27 o   6.7357   1.0246   39.068   10.213   65.186   27.383   34.847   11.008   7.6315   1.8197   5.8400   0.9425 1.791553 2.049282 
1 1 1  -10   28   28 o   9.7217   0.7594   89.712   11.466  110.167   27.799   85.519   12.586   10.252   1.3558   9.1913   0.6847 1.060706 1.518842 
1 1 1  -10   28   29 o   9.8449   0.6542   98.148   12.882   0.0000   0.0000   98.148   12.882  ?   ?    9.8449   0.6542      ?      ? 
1 1 1  -10   28   30 o   10.589   0.6369  113.575   13.489   0.0000   0.0000  113.575   13.489  ?   ?    10.589   0.6369      ?      ? 
1 1 1  -10   28   31 o   2.9271   1.1438   5.8418   9.6973   0.0000   0.0000   5.8418   9.6973  ?   ?    2.9271   1.1438      ?      ? 
1 1 1  -10   28   32 o   4.0719   1.1790   10.410   14.195   7.2311   27.045   11.619   16.678   4.2858   1.8176   3.8581   1.5021 0.4277396 2.357956 
1 1 1  -10   28   33 o   3.6821   1.1008  -8.5919   13.832   24.439   25.367 -22.5701   16.502   4.9583   1.8720   2.4060   1.1586 2.552306 2.201568 
1 1 1  -10   28   34 o   9.1234   1.6410   96.514   28.841   96.514   28.841   0.0000   0.0000   9.1234   1.6410  ?   ?       ?      ? 
1 1 1  -10   28   35 o   6.2580   1.1318   45.073   12.462   47.930   26.911   44.293   14.061   6.1761   1.9488   6.3399   1.1513 -0.1638627 2.263502 
1 1 1  -10   28   36 o   5.0569   1.1875   26.940   12.137   37.942   26.329   23.971   13.677   5.5388   1.9329   4.5749   1.3799 0.9639139 2.374947 
1 1 1  -10   28   37 o   3.7691   1.0456   13.277   9.6855   3.6821   25.585   14.882   10.464   3.8501   1.6989   3.6881   1.2195 0.1620696 2.091290 
1 1 1  -10   28   38 o   11.660   0.7514  136.054   13.779  169.630   32.615  128.759   15.203   12.179   1.3390   11.141   0.6823 1.037881 1.502751 
1 1 1  -10   28   39 o   6.0488   1.1188   39.466   10.992   60.003   27.142   35.436   12.023   6.5288   1.9382   5.5687   1.1183 0.9601126 2.237667 
1 1 1  -10   29    1 o   22.739   0.5045  503.501   21.078  479.952   24.981  561.705   39.273   21.868   0.5712   23.609   0.8317 -1.741350 1.008966 
1 1 1  -10   29    2 o   2.7153   0.7971   1.8452   7.1713   6.7374   8.2017 -14.0376   14.778   2.9023   1.0707   2.5283   1.1811 0.3739927 1.594174 
1 1 1  -10   29    3 o   12.754   0.5533  152.823   13.556  126.450   16.583  205.944   23.536   11.211   0.7396   14.297   0.8231 -3.085982 1.106587 
1 1 1  -10   29    4 o   9.6534   0.6540  100.394   10.958  108.152   12.958   80.921   20.529   10.377   0.6244   8.9298   1.1495 1.447194 1.308095 
1 1 1  -10   29    5 o   16.789   0.5295  268.426   16.951  237.112   20.585  334.392   29.877   15.360   0.6701   18.218   0.8200 -2.857970 1.058971 
1 1 1  -10   29    6 o   10.021   0.6096  100.832   12.216  100.832   12.216   0.0000   0.0000   10.021   0.6096  ?   ?       ?      ? 
1 1 1  -10   29    7 o   9.1372   0.6525   83.893   11.924   83.893   11.924   0.0000   0.0000   9.1372   0.6525  ?   ?       ?      ? 
1 1 1  -10   29    8 o   5.6825   1.5386   34.272   17.916   34.272   17.916   0.0000   0.0000   5.6825   1.5386  ?   ?       ?      ? 
1 1 1  -10   29    9 o   31.620   1.0149  1011.73   64.186  1011.73   64.186   0.0000   0.0000   31.620   1.0149  ?   ?       ?      ? 
1 1 1  -10   29   10 o   38.571   1.1108  1509.10   85.694  1509.10   85.694   0.0000   0.0000   38.571   1.1108  ?   ?       ?      ? 
1 1 1  -10   29   11 o   28.603   0.6896  827.396   39.440  803.633   55.663  851.353   55.891   28.187   0.9874   29.020   0.9630 -0.8328590 1.379233 
1 1 1  -10   29   12 o   29.549   0.7001  883.832   41.357  908.509   58.257  858.761   58.720   29.971   0.9719   29.126   1.0080 0.8445568 1.400243 
1 1 1  -10   29   13 o   32.990   0.7335  1101.86   48.363  1051.36   67.250  1155.96   69.603   32.204   1.0441   33.775   1.0304 -1.570110 1.466935 
1 1 1  -10   29   14 o   22.873   0.6720  527.633   30.682  502.088   41.835  557.367   45.134   22.279   0.9389   23.467   0.9617 -1.187870 1.343966 
1 1 1  -10   29   15 o   21.272   0.6689  456.968   28.401  444.594   38.729  471.363   41.773   20.967   0.9236   21.577   0.9680 -0.6100903 1.337896 
1 1 1  -10   29   16 o   7.8828   1.1371   62.293   16.534   53.483   20.080   80.841   29.137   7.0892   1.4647   8.6764   1.7396 -1.587129 2.274133 
1 1 1  -10   29   17 o   17.787   0.7309  312.776   25.535  279.455   32.577  365.875   41.123   16.604   0.9810   18.970   1.0839 -2.366503 1.461897 
1 1 1  -10   29   18 o   16.658   0.6075  274.051   19.800  311.622   32.214  251.238   25.101   17.541   0.9183   15.775   0.7956 1.765973 1.214988 
1 1 1  -10   29   19 o   10.726   0.6179  109.550   12.212  134.252   23.040   99.901   14.401   11.497   1.0021   9.9543   0.7233 1.542324 1.235846 
1 1 1  -10   29   20 o   10.863   0.6160  108.848   12.432  149.260   23.443   93.035   14.664   12.126   0.9667   9.6001   0.7638 2.525494 1.231977 
1 1 1  -10   29   21 o   15.290   0.5757  219.269   16.690  292.459   30.001  186.465   20.085   16.988   0.8830   13.591   0.7389 3.396276 1.151364 
1 1 1  -10   29   22 o   25.752   0.5835  631.680   28.930  825.231   49.890  533.626   35.510   28.529   0.8744   22.976   0.7728 5.553158 1.166913 
1 1 1  -10   29   23 o   26.157   0.5932  668.664   29.588  776.451   51.617  615.913   36.110   27.627   0.9342   24.687   0.7313 2.940065 1.186396 
1 1 1  -10   29   24 o   4.3098   1.0540   18.260   9.0986   7.8007   25.204   19.828   9.7566   4.3066   1.7854   4.3130   1.1208 -0.6420135E-02 2.108062 
1 1 1  -10   29   25 o   5.3473   1.0010   34.554   9.8695   14.425   24.278   38.539   10.802   4.5440   1.7992   6.1506   0.8782 -1.606630 2.002060 
1 1 1  -10   29   26 o   4.1638   1.1071   13.003   9.3817   18.261   25.600   12.187   10.083   4.7932   1.8624   3.5344   1.1975 1.258819 2.214180 
1 1 1  -10   29   27 o   9.8111   0.8138   95.179   12.897  108.226   29.141   92.000   14.383   10.108   1.4415   9.5144   0.7558 0.5933781 1.627626 
1 1 1  -10   29   28 o   8.7568   0.7740   78.129   13.556   0.0000   0.0000   78.129   13.556  ?   ?    8.7568   0.7740      ?      ? 
1 1 1  -10   29   29 o   6.8680   0.8910   48.418   12.239   0.0000   0.0000   48.418   12.239  ?   ?    6.8680   0.8910      ?      ? 
1 1 1  -10   29   30 o   18.958   0.5730  363.731   21.727   0.0000   0.0000  363.731   21.727  ?   ?    18.958   0.5730      ?      ? 
1 1 1  -10   29   31 o   13.201   0.6656  168.331   15.536  207.667   31.410  155.591   17.876   14.059   1.1171   12.343   0.7241 1.716265 1.331222 
1 1 1  -10   29   32 o   11.381   0.7185  125.987   14.141  156.090   29.561  117.054   16.103   12.083   1.2233   10.680   0.7539 1.403004 1.436946 
1 1 1  -10   29   33 o   11.071   0.9360  140.626   19.347  109.928   31.051  160.106   24.735   9.8275   1.5798   12.314   1.0043 -2.486558 1.872027 
1 1 1  -10   29   34 o   3.8440   1.1254   7.0962   12.399   19.718   25.077   3.0122   14.265   4.5818   1.8240   3.1061   1.3189 1.475705 2.250852 
1 1 1  -10   29   35 o   5.3989   1.1529   33.791   12.036   36.481   25.927   33.052   13.589   5.4254   1.9163   5.3725   1.2825 0.5289936E-01 2.305841 
1 1 1  -10   29   36 o   7.0275   1.1054   65.579   12.943   47.556   28.789   70.144   14.490   5.9189   2.0234   8.1362   0.8905 -2.217253 2.210725 
1 1 1  -10   29   37 o   6.2678   1.0505   56.846   13.055   24.151   26.926   66.895   14.927   4.6464   1.8760   7.8893   0.9460 -3.242848 2.101073 
1 1 1  -10   30    1 o   18.289   0.5003  326.535   16.705  313.010   19.724  360.855   31.418   17.659   0.5584   18.919   0.8303 -1.259451 1.000666 
1 1 1  -10   30    2 o   6.6406   0.8535   53.169   9.4659   62.070   11.210   31.054   17.670   7.8547   0.7136   5.4265   1.5507 2.428229 1.706983 
1 1 1  -10   30    3 o   7.5512   0.8201   66.913   9.8149   75.046   11.459   44.522   19.015   8.6403   0.6631   6.4621   1.5001 2.178227 1.640166 
1 1 1  -10   30    4 o   34.805   0.6410  1224.12   42.575  1226.17   52.873  1220.34   71.803   34.897   0.7575   34.712   1.0343 0.1851044 1.282028 
1 1 1  -10   30    5 o   26.131   0.5646  671.463   28.143  635.621   34.504  742.699   48.643   25.140   0.6862   27.121   0.8968 -1.981066 1.129195 
1 1 1  -10   30    6 o   19.915   0.8152  399.820   32.470  399.820   32.470   0.0000   0.0000   19.915   0.8152  ?   ?       ?      ? 
1 1 1  -10   30    7 o   24.879   0.9611  626.040   47.820  626.040   47.820   0.0000   0.0000   24.879   0.9611  ?   ?       ?      ? 
1 1 1  -10   30    8 o   8.0268   1.2822   65.780   20.584   65.780   20.584   0.0000   0.0000   8.0268   1.2822  ?   ?       ?      ? 
1 1 1  -10   30    9 o   12.297   1.0205  153.271   25.098  153.271   25.098   0.0000   0.0000   12.297   1.0205  ?   ?       ?      ? 
1 1 1  -10   30   10 o   9.6743   0.7877   95.402   15.148  108.084   21.531   82.971   21.316   10.322   1.0429   9.0261   1.1808 1.296334 1.575448 
1 1 1  -10   30   11 o   20.896   0.6551  441.946   27.327  408.747   38.467  475.768   38.826   20.096   0.9571   21.697   0.8947 -1.601452 1.310191 
1 1 1  -10   30   12 f   23.927   0.6794  578.573   32.481  552.281   44.847  607.583   47.107   23.357   0.9600   24.498   0.9614 -1.141077 1.358701 
1 1 1  -10   30   13 o   5.2319   1.1925   28.015   13.991   29.608   17.666   25.335   22.918   5.3022   1.5609   5.1616   1.8033 0.1406713 2.385023 
1 1 1  -10   30   14 o   22.417   0.6742  507.086   30.161  475.754   41.052  543.835   44.459   21.670   0.9472   23.165   0.9596 -1.494711 1.348374 
1 1 1  -10   30   15 o   15.962   0.7391  252.495   23.184  225.907   29.622  294.526   37.244   14.918   0.9928   17.006   1.0950 -2.088248 1.478111 
1 1 1  -10   30   16 o   24.308   0.7065  590.732   34.078  517.498   45.032  688.873   52.130   22.573   0.9974   26.043   1.0008 -3.469505 1.413007 
1 1 1  -10   30   17 o   14.052   0.8133  197.767   22.207  186.068   27.903  217.980   36.677   13.525   1.0315   14.580   1.2578 -1.054310 1.626696 
1 1 1  -10   30   18 o   11.151   0.9503  128.701   19.796  129.782   24.126  126.474   34.631   11.284   1.0691   11.019   1.5715 0.2651739 1.900658 
1 1 1  -10   30   19 o   9.1404   1.1525   89.458   18.838   90.376   22.622   87.380   34.020   9.3863   1.2051   8.8944   1.9648 0.4918642 2.304953 
1 1 1  -10   30   20 o   11.293   0.6912  122.028   15.111  164.870   25.552   98.985   18.740   12.720   1.0044   9.8660   0.9497 2.854359 1.382308 
1 1 1  -10   30   21 o   17.392   0.5952  300.158   20.002  332.781   33.548  282.164   24.915   18.082   0.9276   16.702   0.7459 1.380222 1.190315 
1 1 1  -10   30   22 o   3.6872   0.8492   14.752   7.9991 -17.5340   19.864   21.000   8.7390   2.9280   1.3683   4.4464   1.0062 -1.518393 1.698469 
1 1 1  -10   30   23 o   3.8039   1.0074   12.664   8.2687   0.8992   23.861   14.269   8.8149   3.9106   1.6840   3.6971   1.1061 0.2134902 2.014800 
1 1 1  -10   30   24 o   6.1194   1.0008   35.568   9.2440   47.309   24.242   33.571   9.9995   6.5009   1.8020   5.7379   0.8714 0.7630396 2.001618 
1 1 1  -10   30   25 o   17.692   0.5948  313.435   17.792  330.445   37.204  308.392   20.258   17.906   1.0388   17.478   0.5795 0.4281616 1.189568 
1 1 1  -10   30   26 o   5.2447   1.0464   30.526   9.5876   21.243   25.727   32.023   10.332   4.9047   1.8772   5.5847   0.9250 -0.6799779 2.092742 
1 1 1  -10   30   27 o   13.998   0.6488  181.028   16.428  251.520   32.652  157.138   19.009   15.581   1.0478   12.416   0.7655 3.164160 1.297648 
1 1 1  -10   30   28 o   15.584   0.6752  246.811   21.044   0.0000   0.0000  246.811   21.044  ?   ?    15.584   0.6752      ?      ? 
1 1 1  -10   30   29 o   10.679   0.7410  116.493   15.826   0.0000   0.0000  116.493   15.826  ?   ?    10.679   0.7410      ?      ? 
1 1 1  -10   30   30 o   13.541   0.6919  187.189   18.738   0.0000   0.0000  187.189   18.738  ?   ?    13.541   0.6919      ?      ? 
1 1 1  -10   30   31 o   9.6303   0.8050   93.223   13.274  110.768   27.829   88.056   15.103   10.036   1.3865   9.2248   0.8186 0.8110981 1.610088 
1 1 1  -10   30   32 o   5.7310   1.1110   34.973   11.105   45.756   25.240   32.384   12.367   6.0722   1.8829   5.3898   1.1799 0.6823702 2.222055 
1 1 1  -10   30   33 o   5.2211   1.1606   32.641   15.641   5.7704   25.040   49.833   20.029   3.9627   1.7157   6.4795   1.5635 -2.516841 2.321231 
1 1 1  -10   30   34 o   5.8518   1.2917   43.307   16.552   46.556   26.061   41.110   21.430   5.9731   1.9213   5.7306   1.7270 0.2424288 2.583407 
1 1 1  -10   30   35 o   4.5365   1.2107   16.728   16.124   43.176   25.266  -1.4428   20.943   5.7111   1.8953   3.3620   1.5068 2.349130 2.421320 
1 1 1  -10   30   36 o   7.7349   1.0788   72.781   14.915   72.802   27.353   72.771   17.793   7.3594   1.8581   8.1103   1.0969 -0.7509398 2.157690 
1 1 1  -10   31    1 o   21.583   0.5504  460.393   23.167  430.771   29.261  510.152   37.924   20.686   0.7073   22.480   0.8435 -1.794069 1.100779 
1 1 1  -10   31    2 f   12.962   0.5664  166.757   13.918  161.263   17.018  177.852   24.186   12.661   0.6721   13.263   0.9118 -0.6019936 1.132701 
1 1 1  -10   31    3 o   7.3540   0.7584   42.082   9.4926   22.173   10.917  103.790   19.220   4.5809   1.1832   10.127   0.9489 -5.546193 1.516744 
1 1 1  -10   31    4 o   11.984   0.5844  141.415   12.623  137.034   14.810  153.051   24.137   11.675   0.6343   12.292   0.9818 -0.6176729 1.168851 
1 1 1  -10   31    5 o   9.5064   0.6165   83.374   10.062   76.700   11.383  107.228   21.520   8.7330   0.6517   10.280   1.0467 -1.546798 1.233026 
1 1 1  -10   31    6 f   13.408   1.0002  182.212   26.820  182.212   26.820   0.0000   0.0000   13.408   1.0002  ?   ?       ?      ? 
1 1 1  -10   31    7 o   26.129   0.9769  691.705   51.050  691.705   51.050   0.0000   0.0000   26.129   0.9769  ?   ?       ?      ? 
1 1 1  -10   31    8 o   8.4605   1.2499   73.156   21.150   73.156   21.150   0.0000   0.0000   8.4605   1.2499  ?   ?       ?      ? 
1 1 1  -10   31    9 o   3.8493   1.6022   4.4091   20.412   4.4091   20.412   0.0000   0.0000   3.8493   1.6022  ?   ?       ?      ? 
1 1 1  -10   31   10 o   9.5405   0.8063   92.730   15.371   94.538   22.303   91.095   21.214   9.6261   1.1585   9.4550   1.1218 0.1710958 1.612617 
1 1 1  -10   31   11 o   15.810   0.6636  253.354   20.982  258.932   29.788  247.861   29.559   15.985   0.9318   15.636   0.9452 0.3484688 1.327277 
1 1 1  -10   31   12 o   14.406   0.7150  211.158   20.516  214.602   27.920  207.116   30.247   14.545   0.9598   14.267   1.0601 0.2782192 1.430017 
1 1 1  -10   31   13 o   15.213   0.7153  233.078   21.664  212.077   29.013  259.543   32.569   14.447   1.0041   15.979   1.0192 -1.531333 1.430695 
1 1 1  -10   31   14 o   4.6289   1.1765   19.483   14.521   28.251   17.271  -1.6678   26.823   5.1750   1.5483   4.0828   1.7717 1.092232 2.352909 
1 1 1  -10   31   15 o   12.732   0.8370  165.735   20.419  165.104   25.466  166.870   34.168   12.741   0.9994   12.723   1.3428 0.1805115E-01 1.673905 
1 1 1  -10   31   16 o   31.315   0.7453  994.430   46.541  920.227   63.041  1083.32   69.000   30.041   1.0492   32.589   1.0586 -2.548018 1.490505 
1 1 1  -10   31   17 o   30.889   0.7459  969.022   45.912  919.533   61.790  1030.02   68.600   30.029   1.0289   31.750   1.0803 -1.721394 1.491857 
1 1 1  -10   31   18 o   26.017   0.7259  685.712   37.483  649.330   49.525  734.497   57.349   25.239   0.9811   26.795   1.0701 -1.556063 1.451811 
1 1 1  -10   31   19 o   21.612   0.7108  471.658   30.498  430.335   40.260  527.303   46.719   20.527   0.9807   22.698   1.0291 -2.171297 1.421567 
1 1 1  -10   31   20 o   15.487   0.7431  245.877   22.781  244.235   30.103  248.079   34.849   15.455   0.9739   15.520   1.1227 -0.6500816E-01 1.486277 
1 1 1  -10   31   21 o   8.5638   1.0534   75.438   17.348   59.982   22.254   99.375   27.695   7.4030   1.5526   9.7246   1.4240 -2.321555 2.106745 
1 1 1  -10   31   22 o   12.287   0.5854  133.918   12.743  199.172   26.515  114.320   14.531   13.947   0.9505   10.627   0.6837 3.320650 1.170892 
1 1 1  -10   31   23 o   4.9901   0.9916   23.382   8.2484   33.140   20.524   21.502   9.0079   5.4966   1.6968   4.4836   1.0266 1.012978 1.983231 
1 1 1  -10   31   24 o   14.642   0.6142  205.062   15.088  246.924   32.866  193.883   16.984   15.441   1.0642   13.843   0.6135 1.598759 1.228375 
1 1 1  -10   31   25 o   5.0056   1.0865   23.119   8.8441   32.871   25.204   21.749   9.4446   5.5170   1.8931   4.4942   1.0667 1.022876 2.173001 
1 1 1  -10   31   26 o   8.2724   0.8198   58.163   10.745   96.702   26.845   50.811   11.725   9.5029   1.4125   7.0420   0.8325 2.460820 1.639552 
1 1 1  -10   31   27 o   5.1565   1.0269   28.547   10.218   0.0000   0.0000   28.547   10.218  ?   ?    5.1565   1.0269      ?      ? 
1 1 1  -10   31   28 o   8.6121   0.7041   75.738   12.128   0.0000   0.0000   75.738   12.128  ?   ?    8.6121   0.7041      ?      ? 
1 1 1  -10   31   29 o   9.0994   0.6871   84.727   12.504   0.0000   0.0000   84.727   12.504  ?   ?    9.0994   0.6871      ?      ? 
1 1 1  -10   31   30 o   11.447   0.7212  125.276   14.366  168.010   30.184  112.761   16.335   12.455   1.2117   10.440   0.7823 2.015200 1.442323 
1 1 1  -10   31   31 o   14.157   0.6576  203.278   16.701  228.205   32.283  194.168   19.516   14.585   1.1067   13.730   0.7107 0.8548965 1.315285 
1 1 1  -10   31   32 o   10.686   0.7359  110.903   13.809  147.972   28.551   99.584   15.777   11.600   1.2307   9.7717   0.8073 1.828003 1.471833 
1 1 1  -10   31   33 o   3.6923   1.0627   7.0250   9.1804   23.914   23.936   4.1122   9.9406   4.6386   1.8013   2.7460   1.1281 1.892603 2.125388 
1 1 1  -10   31   34 o   4.7982   1.2022   27.126   13.206   29.741   26.869   26.294   15.165   4.9234   1.9094   4.6731   1.4612 0.2502885 2.404320 
1 1 1  -10   31   35 o   8.6003   0.9387   76.381   14.714  112.045   28.897   63.897   17.097   9.6380   1.4991   7.5625   1.1303 2.075476 1.877498 
1 1 1  -10   32    1 o   31.288   0.6167  990.433   37.109  990.089   46.511  991.036   61.555   31.331   0.7422   31.245   0.9850 0.8623123E-01 1.233380 
1 1 1  -10   32    2 o   6.4326   0.8093   40.221   9.0382   37.192   10.452   49.198   17.994   6.0635   0.8619   6.8017   1.3701 -0.7382212 1.618680 
1 1 1  -10   32    3 o   16.363   0.5450  262.640   16.773  248.959   20.263  292.415   29.895   15.728   0.6442   16.998   0.8794 -1.270269 1.090083 
1 1 1  -10   32    4 o   20.901   0.5425  431.406   21.356  413.776   25.895  468.901   37.763   20.277   0.6385   21.525   0.8772 -1.247999 1.084985 
1 1 1  -10   32    5 o   23.956   0.8748  580.773   41.911  580.773   41.911   0.0000   0.0000   23.956   0.8748  ?   ?       ?      ? 
1 1 1  -10   32    6 o   9.6078   1.2062   94.433   23.178   94.433   23.178   0.0000   0.0000   9.6078   1.2062  ?   ?       ?      ? 
1 1 1  -10   32    7 o   20.267   0.9594  416.788   38.887  416.788   38.887   0.0000   0.0000   20.267   0.9594  ?   ?       ?      ? 
1 1 1  -10   32    8 o   19.725   1.0008  395.371   39.483  395.371   39.483   0.0000   0.0000   19.725   1.0008  ?   ?       ?      ? 
1 1 1  -10   32    9 o   4.9107   1.1393   18.211   13.617   42.484   22.568   4.3160   17.075   6.2642   1.7395   3.5572   1.4717 2.706938 2.278535 
1 1 1  -10   32   10 o   26.221   0.6850  698.484   35.910  677.339   50.620  719.906   50.952   25.816   0.9804   26.625   0.9568 -0.8089809 1.369916 
1 1 1  -10   32   11 o   17.612   0.6903  314.263   24.269  289.826   33.304  341.934   35.438   16.882   0.9864   18.343   0.9660 -1.461164 1.380602 
1 1 1  -10   32   12 o   5.1616   1.2101   27.275   14.769   32.673   19.237   19.524   23.051   5.5291   1.6292   4.7941   1.7897 0.7349405 2.420198 
1 1 1  -10   32   13 o   3.5865   1.1064  -1.1571   14.252   2.7966   17.076 -10.2344   25.874   3.4705   1.4565   3.7025   1.6659 -0.2319987 2.212878 
1 1 1  -10   32   14 o   25.948   0.7128  681.690   36.856  625.847   49.662  750.154   54.988   24.777   1.0022   27.120   1.0138 -2.343201 1.425548 
1 1 1  -10   32   15 o   5.4853   1.2697   32.330   16.032   37.982   19.244   19.508   28.985   5.9060   1.5928   5.0646   1.9778 0.8414483 2.539438 
1 1 1  -10   32   16 o   26.860   0.7257  735.459   38.767  710.845   51.788  766.832   58.468   26.377   0.9817   27.343   1.0692 -0.9651337 1.451493 
1 1 1  -10   32   17 o   20.339   0.7318  423.482   29.203  420.506   37.774  427.904   46.043   20.298   0.9305   20.379   1.1297 -0.8059311E-01 1.463526 
1 1 1  -10   32   18 o   17.372   0.7404  304.866   25.421  278.381   33.010  343.465   39.850   16.480   1.0015   18.264   1.0909 -1.784008 1.480891 
1 1 1  -10   32   19 o   8.8715   1.0661   86.270   17.760   92.482   22.836   76.763   28.250   9.4391   1.2097   8.3038   1.7559 1.135358 2.132277 
1 1 1  -10   32   20 o   10.976   0.8828  124.436   18.975  119.724   24.292  131.810   30.389   10.753   1.1295   11.198   1.3569 -0.4451332 1.765515 
1 1 1  -10   32   21 o   11.881   0.8375  145.971   19.633  140.062   25.542  154.503   30.693   11.624   1.0987   12.139   1.2643 -0.5151920 1.674949 
1 1 1  -10   32   22 o   14.812   0.7659  224.788   22.448  209.283   29.310  246.789   34.913   14.228   1.0300   15.397   1.1338 -1.169088 1.531804 
1 1 1  -10   32   23 o   4.3286   1.2158   13.786   15.384   14.448   19.419   12.670   25.212   4.2118   1.6261   4.4455   1.8080 -0.2336488 2.431656 
1 1 1  -10   32   24 o   6.8969   0.8957   47.643   9.2673   57.009   22.535   45.736   10.167   7.1001   1.6224   6.6938   0.7594 0.4063625 1.791345 
1 1 1  -10   32   25 f   5.2520   0.9887   13.412   8.0459   65.680   24.356   7.0095   8.5245   7.5921   1.6511   2.9118   1.0881 4.680281 1.977381 
1 1 1  -10   32   26 o   7.5838   0.9642   69.079   10.257   53.745   24.912   72.210   11.256   6.7499   1.8087   8.4177   0.6686 -1.667836 1.928345 
1 1 1  -10   32   27 o   6.0501   0.7995   37.743   9.6736   0.0000   0.0000   37.743   9.6736  ?   ?    6.0501   0.7995      ?      ? 
1 1 1  -10   32   28 o   12.827   0.6081  167.930   15.601   0.0000   0.0000  167.930   15.601  ?   ?    12.827   0.6081      ?      ? 
1 1 1  -10   32   29 o   8.0456   0.7156   66.677   11.514   0.0000   0.0000   66.677   11.514  ?   ?    8.0456   0.7156      ?      ? 
1 1 1  -10   32   30 o   13.165   0.6784  171.395   15.575  209.492   32.017  159.585   17.826   13.899   1.1518   12.431   0.7170 1.467689 1.356739 
1 1 1  -10   32   31 o   3.5328   0.9390   12.793   8.3867 -13.7035   24.496   16.311   8.9262   3.2471   1.5182   3.8185   1.1054 -0.5713530 1.877970 
1 1 1  -10   32   32 o   8.2287   0.8519   65.185   11.699   96.357   26.467   57.616   13.042   9.0898   1.4559   7.3676   0.8851 1.722213 1.703787 
1 1 1  -10   32   33 o   4.8240   1.1002   22.022   9.1974   43.577   24.472   18.476   9.9250   5.6470   1.8649   4.0011   1.1678 1.645909 2.200325 
1 1 1  -10   33    1 o   41.346   0.7062  1717.57   56.155  1660.80   69.857  1821.26   94.408   40.485   0.8628   42.208   1.1184 -1.722824 1.412484 
1 1 1  -10   33    2 o   26.791   0.5797  714.811   29.698  688.297   36.639  765.595   50.707   26.121   0.7013   27.461   0.9233 -1.340284 1.159425 
1 1 1  -10   33    3 o   10.585   0.5955  112.248   11.248  110.782   13.170  116.203   21.625   10.488   0.6278   10.682   1.0122 -0.1939039 1.191086 
1 1 1  -10   33    4 o   14.522   0.6158  213.270   17.857  205.290   24.418  222.443   26.180   14.234   0.8577   14.811   0.8838 -0.5767679 1.231603 
1 1 1  -10   33    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   33    6 o   14.954   1.0054  227.750   30.069  227.750   30.069   0.0000   0.0000   14.954   1.0054  ?   ?       ?      ? 
1 1 1  -10   33    7 o   23.656   0.9736  569.503   46.062  569.503   46.062   0.0000   0.0000   23.656   0.9736  ?   ?       ?      ? 
1 1 1  -10   33    8 o   20.121   1.0023  412.619   40.333  412.619   40.333   0.0000   0.0000   20.121   1.0023  ?   ?       ?      ? 
1 1 1  -10   33    9 o   13.000   0.7561  170.471   19.510  202.157   29.457  145.708   26.041   14.067   1.0470   11.932   1.0912 2.135318 1.512270 
1 1 1  -10   33   10 o   16.824   0.6803  288.221   22.870  305.741   32.817  271.679   31.889   17.326   0.9471   16.323   0.9768 1.003082 1.360569 
1 1 1  -10   33   11 o   18.134   0.6965  334.640   25.215  315.083   34.465  357.166   36.988   17.568   0.9809   18.701   0.9889 -1.133274 1.392913 
1 1 1  -10   33   12 o   4.5037   1.2182   16.677   14.732   19.736   17.547   9.3696   27.120   4.5145   1.5778   4.4929   1.8565 0.2154684E-01 2.436408 
1 1 1  -10   33   13 o   18.854   0.7292  366.060   27.031  373.952   35.386  355.002   41.885   19.145   0.9242   18.564   1.1282 0.5814438 1.458356 
1 1 1  -10   33   14 o   10.078   0.9641  102.521   18.612   94.088   22.844  119.172   32.098   9.5334   1.1981   10.623   1.5108 -1.089691 1.928179 
1 1 1  -10   33   15 o   13.659   0.8041  190.921   21.171  186.137   26.481  199.396   35.243   13.479   0.9823   13.839   1.2733 -0.3597507 1.608186 
1 1 1  -10   33   16 o   3.7735   1.1444   3.2343   14.295   6.8645   16.580  -7.2769   28.213   3.6177   1.4681   3.9294   1.7559 -0.3117878 2.288789 
1 1 1  -10   33   17 o   9.0880   0.9982   84.626   17.694   76.237   22.267   98.996   29.143   8.5301   1.3052   9.6460   1.5107 -1.115870 1.996397 
1 1 1  -10   33   18 o   9.2550   0.9730   86.803   17.131   66.029   21.714  121.042   27.877   7.7782   1.4492   10.732   1.2988 -2.953458 1.946027 
1 1 1  -10   33   19 o   19.163   0.7067  375.713   26.906  353.194   35.669  405.442   40.983   18.523   0.9628   19.802   1.0348 -1.279036 1.413438 
1 1 1  -10   33   20 o   5.7129   1.2361   36.761   15.312   38.878   19.465   33.324   24.801   5.8878   1.6077   5.5379   1.8781 0.3499317 2.472257 
1 1 1  -10   33   21 o   3.6229   1.1094  -0.1232   14.344  -3.6828   18.065   5.9493   23.595   3.2047   1.4201   4.0411   1.7049 -0.8364050 2.218887 
1 1 1  -10   33   22 o   13.818   0.7879  199.699   21.465  199.530   28.128  199.935   33.213   13.863   1.0145   13.773   1.2058 0.9023952E-01 1.575772 
1 1 1  -10   33   23 o   7.0225   1.1751   52.408   16.490   32.465   20.958   84.816   26.717   5.3704   1.7225   8.6746   1.5989 -3.304127 2.350200 
1 1 1  -10   33   24 o   4.2054   1.2019   12.189   15.130   9.8924   18.929   16.251   25.177   3.8762   1.5702   4.5346   1.8200 -0.6584024 2.403714 
1 1 1  -10   33   25 o   17.519   0.6151  308.288   20.635  354.254   35.555  284.940   25.340   18.397   0.9663   16.641   0.7614 1.756294 1.230240 
1 1 1  -10   33   26 o   9.8184   0.8603  100.417   16.893   0.0000   0.0000  100.417   16.893  ?   ?    9.8184   0.8603      ?      ? 
1 1 1  -10   33   27 o   9.6834   0.6665   96.214   12.907   0.0000   0.0000   96.214   12.907  ?   ?    9.6834   0.6665      ?      ? 
1 1 1  -10   33   28 o   6.9444   0.7122   49.770   9.8912   0.0000   0.0000   49.770   9.8912  ?   ?    6.9444   0.7122      ?      ? 
1 1 1  -10   33   29 o   13.213   0.6633  169.770   15.529  221.685   31.552  153.172   17.840   14.281   1.1046   12.145   0.7344 2.136211 1.326511 
1 1 1  -10   33   30 o   10.053   0.7558   96.362   12.862  138.206   28.426   85.589   14.423   11.073   1.2835   9.0320   0.7984 2.041415 1.511587 
1 1 1  -10   33   31 o   4.8818   1.1138   17.810   9.6358   56.001   25.488   11.442   10.408   6.4249   1.8702   3.3386   1.2100 3.086301 2.227545 
1 1 1  -10   34    1 o   17.858   0.5474  312.817   18.664  290.325   22.836  358.080   32.395   16.951   0.6736   18.764   0.8632 -1.812782 1.094898 
1 1 1  -10   34    2 o   10.454   0.6071  110.919   11.414  110.658   13.470  111.584   21.496   10.470   0.6433   10.438   1.0297 0.3222942E-01 1.214137 
1 1 1  -10   34    3 o   27.034   0.5749  732.177   29.442  712.280   36.026  772.187   51.086   26.549   0.6785   27.518   0.9282 -0.9691391 1.149757 
1 1 1  -10   34    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   34    5 o   10.766   1.0461  118.859   22.524  118.859   22.524   0.0000   0.0000   10.766   1.0461  ?   ?       ?      ? 
1 1 1  -10   34    6 o   16.246   0.9865  270.013   32.054  270.013   32.054   0.0000   0.0000   16.246   0.9865  ?   ?       ?      ? 
1 1 1  -10   34    7 o   20.144   0.9668  414.862   38.952  414.862   38.952   0.0000   0.0000   20.144   0.9668  ?   ?       ?      ? 
1 1 1  -10   34    8 o   19.208   1.0094  378.102   38.775  378.102   38.775   0.0000   0.0000   19.208   1.0094  ?   ?       ?      ? 
1 1 1  -10   34    9 o   20.840   0.6891  443.069   28.669  479.306   41.868  411.080   39.338   21.643   0.9672   20.037   0.9816 1.606304 1.378106 
1 1 1  -10   34   10 o   5.8670   1.1994   37.398   14.679   41.252   23.015   34.756   19.058   6.1014   1.7775   5.6326   1.6107 0.4688063 2.398756 
1 1 1  -10   34   11 o   7.9182   1.1560   67.870   17.157   67.197   21.121   69.177   29.421   8.0191   1.3169   7.8172   1.9003 0.2018900 2.311991 
1 1 1  -10   34   12 o   11.495   0.8705  138.184   19.181  140.083   24.064  134.876   31.763   11.671   1.0310   11.319   1.4030 0.3515644 1.741086 
1 1 1  -10   34   13 o   18.852   0.7271  364.325   27.063  355.923   35.384  376.170   42.011   18.631   0.9496   19.073   1.1013 -0.4414368 1.454172 
1 1 1  -10   34   14 o   11.421   0.8817  130.402   19.524  113.152   24.253  162.168   32.911   10.429   1.1628   12.413   1.3256 -1.984244 1.763321 
1 1 1  -10   34   15 o   6.2145   1.1603   47.696   16.154   61.788   19.201   13.570   29.881   7.6757   1.2508   4.7533   1.9547 2.922390 2.320655 
1 1 1  -10   34   16 o   18.653   0.7093  358.988   26.213  357.887   34.773  360.437   39.896   18.660   0.9318   18.646   1.0698 0.1383972E-01 1.418679 
1 1 1  -10   34   17 f   9.2670   0.9271   90.342   16.792   88.738   21.526   92.835   26.839   9.2139   1.1681   9.3201   1.4399 -0.1061354 1.854120 
1 1 1  -10   34   18 o   5.4224   1.2123   28.198   15.247   13.829   19.411   51.346   24.637   4.1686   1.6212   6.6762   1.8029 -2.507592 2.424558 
1 1 1  -10   34   19 o   11.105   0.8576  128.200   18.788  119.635   24.331  140.847   29.567   10.686   1.1385   11.524   1.2829 -0.8380117 1.715219 
1 1 1  -10   34   20 o   9.4563   1.0561  105.688   17.719  124.749   22.455   74.226   28.848   10.945   1.0258   7.9676   1.8465 2.977423 2.112258 
1 1 1  -10   34   21 f   12.392   0.8166  157.864   19.917  138.610   25.540  187.745   31.817   11.477   1.1126   13.306   1.1956 -1.829174 1.633199 
1 1 1  -10   34   22 o   14.543   0.7645  221.261   21.987  211.918   28.772  234.376   34.087   14.224   1.0114   14.863   1.1467 -0.6389408 1.529002 
1 1 1  -10   34   23 o   17.141   0.7396  308.894   25.119  296.767   33.086  325.396   38.595   16.800   0.9847   17.482   1.1039 -0.6820927 1.479259 
1 1 1  -10   34   24 o   11.531   0.8820  144.251   19.833  142.449   25.385  147.074   31.776   11.544   1.0995   11.519   1.3793 0.2526188E-01 1.763940 
1 1 1  -10   34   25 o   3.4718   1.0907  -0.8294   14.605  -0.3452   18.148  -1.7195   24.604   3.2667   1.4366   3.6768   1.6416 -0.4100618 2.181422 
1 1 1  -10   34   26 o   5.6808   1.9483   40.727   26.692   0.0000   0.0000   40.727   26.692  ?   ?    5.6808   1.9483      ?      ? 
1 1 1  -10   34   27 o   5.7517   0.8104   34.638   9.3224   0.0000   0.0000   34.638   9.3224  ?   ?    5.7517   0.8104      ?      ? 
1 1 1  -10   34   28 o   8.0542   0.7297   67.533   11.755   0.0000   0.0000   67.533   11.755  ?   ?    8.0542   0.7297      ?      ? 
1 1 1  -10   34   29 o   12.334   0.6523  141.136   14.516  219.801   29.304  115.555   16.711   14.198   1.0320   10.470   0.7980 3.727308 1.304538 
1 1 1  -10   34   30 o   6.2056   1.0210   46.286   10.331   46.997   24.174   46.127   11.428   5.8442   1.8474   6.5669   0.8701 -0.7226458 2.042024 
1 1 1  -10   35    1 o   9.2406   0.5898   78.723   10.285   63.395   12.298  114.382   18.758   7.8977   0.7786   10.583   0.8862 -2.685642 1.179668 
1 1 1  -10   35    2 o   10.285   0.5798  104.910   10.815  101.237   12.735  114.410   20.481   10.007   0.6363   10.563   0.9695 -0.5560369 1.159620 
1 1 1  -10   35    3 o   11.594   0.6668  137.161   15.430  125.991   21.165  149.833   22.543   11.089   0.9544   12.099   0.9316 -1.010620 1.333666 
1 1 1  -10   35    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   35    5 o   9.4396   1.1064   92.119   20.889   92.119   20.889   0.0000   0.0000   9.4396   1.1064  ?   ?       ?      ? 
1 1 1  -10   35    6 o   8.8998   1.1298   82.054   20.110   82.054   20.110   0.0000   0.0000   8.8998   1.1298  ?   ?       ?      ? 
1 1 1  -10   35    7 o   15.458   0.9974  245.825   30.834  245.825   30.834   0.0000   0.0000   15.458   0.9974  ?   ?       ?      ? 
1 1 1  -10   35    8 o   3.7384   1.0343   8.8730   11.643   0.5130   16.948   16.345   16.023   3.3059   1.4214   4.1709   1.5029 -0.8649306 2.068569 
1 1 1  -10   35    9 o   6.7731   1.1346   48.417   15.045   68.850   24.282   35.686   19.167   7.8796   1.5955   5.6667   1.6136 2.212860 2.269226 
1 1 1  -10   35   10 o   14.776   0.7972  227.000   23.450  226.924   31.710  227.093   34.838   14.801   1.0712   14.751   1.1808 0.4935741E-01 1.594341 
1 1 1  -10   35   11 o   4.3325   1.2104   13.346   14.298   11.787   16.902   17.270   26.810   3.9102   1.5150   4.7549   1.8881 -0.8446846 2.420782 
1 1 1  -10   35   12 o   11.050   0.8981  128.928   19.117  130.244   24.131  126.708   31.328   11.204   1.0769   10.897   1.4375 0.3064995 1.796124 
1 1 1  -10   35   13 o   20.847   0.7263  445.218   30.038  415.103   39.561  486.214   46.158   20.051   0.9865   21.643   1.0663 -1.592384 1.452674 
1 1 1  -10   35   14 o   16.525   0.7425  275.883   24.209  231.867   31.402  340.366   38.008   14.944   1.0506   18.107   1.0496 -3.162621 1.485074 
1 1 1  -10   35   15 o   11.898   0.8185  150.044   19.056  157.814   24.966  139.199   29.496   12.336   1.0119   11.460   1.2869 0.8759527 1.637091 
1 1 1  -10   35   16 o   28.277   0.7279  829.942   41.096  801.873   56.208  862.181   60.239   27.784   1.0115   28.771   1.0469 -0.9876862 1.455724 
1 1 1  -10   35   17 o   6.7299   1.1787   52.902   15.427   55.718   19.213   47.794   25.882   7.0880   1.4050   6.3719   1.8929 0.7160673 2.357325 
1 1 1  -10   35   18 o   17.985   0.7294  341.470   25.841  363.227   34.488  313.620   39.018   18.723   0.9210   17.246   1.1312 1.477697 1.458742 
1 1 1  -10   35   19 o   18.377   0.7124  350.689   25.972  332.300   34.276  375.482   39.799   17.853   0.9599   18.900   1.0529 -1.046434 1.424810 
1 1 1  -10   35   20 o   6.0287   1.2311   41.334   15.158   35.204   18.803   52.715   25.618   5.4893   1.6088   6.5681   1.8638 -1.078753 2.462106 
1 1 1  -10   35   21 o   4.8383   0.9619   22.285   14.247   53.151   17.922 -30.7012   23.482   6.8533   1.3556   2.8233   1.3651 4.029926 1.923867 
1 1 1  -10   35   22 o   4.7427   1.1022   24.542   14.790   42.280   18.256  -9.3269   25.227   6.0025   1.5193   3.4829   1.5972 2.519678 2.204382 
1 1 1  -10   35   23 o   4.7367   1.2315   24.392   14.932   23.046   18.744   26.729   24.703   4.5633   1.6275   4.9100   1.8488 -0.3466306 2.463089 
1 1 1  -10   35   24 o   3.4885   1.0840  -2.1867   14.113 -10.3640   17.525   12.901   23.805   2.8150   1.3052   4.1621   1.7311 -1.347084 2.168053 
1 1 1  -10   35   25 o   6.1966   1.2616   47.908   16.056   43.593   20.194   55.324   26.474   5.9227   1.6457   6.4706   1.9126 -0.5478578 2.523180 
1 1 1  -10   35   26 f   2.7613   1.3404 -29.7421   23.211   0.0000   0.0000 -29.7421   23.211  ?   ?    2.7613   1.3404      ?      ? 
1 1 1  -10   35   27 o   15.901   1.2163  285.076   38.680   0.0000   0.0000  285.076   38.680  ?   ?    15.901   1.2163      ?      ? 
1 1 1  -10   35   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   36    1 o   9.9579   0.6244  102.233   11.906  103.674   14.910   99.697   19.781   10.092   0.7387   9.8234   1.0068 0.2690487 1.248744 
1 1 1  -10   36    2 o   7.3455   0.6939   55.068   9.4435   54.103   11.353   57.235   17.012   7.2835   0.7794   7.4074   1.1483 -0.1239152 1.387808 
1 1 1  -10   36    3 o   15.177   0.9240  236.790   28.047   0.0000   0.0000  236.790   28.047  ?   ?    15.177   0.9240      ?      ? 
1 1 1  -10   36    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   36    5 o   9.2440   1.1152   88.977   20.617   88.977   20.617   0.0000   0.0000   9.2440   1.1152  ?   ?       ?      ? 
1 1 1  -10   36    6 o   16.249   0.9535  272.098   30.988  272.098   30.988   0.0000   0.0000   16.249   0.9535  ?   ?       ?      ? 
1 1 1  -10   36    7 o   4.7702   1.6431   23.619   18.996   23.619   18.996   0.0000   0.0000   4.7702   1.6431  ?   ?       ?      ? 
1 1 1  -10   36    8 o   11.004   0.7655  125.877   16.762  143.223   24.186  109.842   23.253   11.753   1.0289   10.254   1.1339 1.499341 1.531096 
1 1 1  -10   36    9 o   4.9630   1.1139   18.942   13.772   49.574   22.589   0.8198   17.375   6.5881   1.7022   3.3380   1.4372 3.250103 2.227800 
1 1 1  -10   36   10 o   7.9128   1.1911   72.258   18.471   84.288   24.633   56.805   27.918   8.8743   1.3879   6.9513   1.9363 1.922996 2.382300 
1 1 1  -10   36   11 o   5.6149   1.2669   36.328   16.909   46.880   21.544   19.400   27.289   6.4026   1.6663   4.8271   1.9087 1.575501 2.533723 
1 1 1  -10   36   12 o   15.059   0.7764  234.601   22.972  222.822   29.538  252.628   36.541   14.639   1.0089   15.479   1.1804 -0.8396788 1.552763 
1 1 1  -10   36   13 o   14.161   0.7586  208.365   21.196  200.716   27.595  219.373   33.103   13.892   0.9932   14.430   1.1470 -0.5387774 1.517263 
1 1 1  -10   36   14 o   11.923   0.8010  148.005   18.976  129.805   25.291  171.449   28.704   11.091   1.1402   12.755   1.1252 -1.664250 1.601932 
1 1 1  -10   36   15 o   10.116   0.8704  106.377   17.370   89.578   22.513  131.091   27.306   9.1571   1.2293   11.076   1.2327 -1.918505 1.740874 
1 1 1  -10   36   16 o   11.849   0.8079  146.987   18.926  134.292   24.617  165.337   29.596   11.263   1.0928   12.434   1.1902 -1.170444 1.615741 
1 1 1  -10   36   17 o   5.6351   1.2248   38.038   14.951   39.650   18.735   35.211   24.809   5.8139   1.5730   5.4563   1.8779 0.3576484 2.449686 
1 1 1  -10   36   18 o   4.5563   1.1714   22.259   14.435   29.866   17.909   8.1489   24.391   5.0642   1.5886   4.0485   1.7219 1.015672 2.342784 
1 1 1  -10   36   19 o   6.6743   1.1752   52.875   15.217   51.452   19.066   55.370   25.257   6.6636   1.4701   6.6851   1.8338 -0.2146244E-01 2.350336 
1 1 1  -10   36   20 o   8.3641   1.0588   81.306   16.465   84.173   20.692   76.358   27.184   8.8131   1.1739   7.9151   1.7625 0.8980579 2.117627 
1 1 1  -10   36   21 o   4.5910   1.2116   22.252   14.340   20.151   17.628   26.362   24.655   4.3231   1.5735   4.8589   1.8429 -0.5358143 2.423286 
1 1 1  -10   36   22 o   9.0997   1.0299   98.260   17.341  106.291   22.185   85.647   27.802   9.8754   1.1232   8.3240   1.7266 1.551433 2.059838 
1 1 1  -10   36   23 o   4.5258   1.2120   23.120   14.881   25.335   18.398   18.929   25.305   4.6258   1.6157   4.4259   1.8070 0.1999311 2.423992 
1 1 1  -10   36   24 o   7.7842   1.1480   74.052   16.905   70.854   21.497   79.236   27.367   7.7179   1.4458   7.8504   1.7836 -0.1324654 2.295983 
1 1 1  -10   36   25 o   3.6775   1.6381   3.2051   24.346   0.0000   0.0000   3.2051   24.346  ?   ?    3.6775   1.6381      ?      ? 
1 1 1  -10   37    1 o   8.1714   0.6786   70.530   10.250   72.942   12.477   65.520   17.979   8.4495   0.7383   7.8934   1.1389 0.5561447 1.357251 
1 1 1  -10   37    2 o   7.2712   0.8020   55.652   11.605   56.431   15.726   54.720   17.195   7.3466   1.0703   7.1958   1.1948 0.1507878 1.604088 
1 1 1  -10   37    3 o   9.4319   1.0533   92.900   19.870   0.0000   0.0000   92.900   19.870  ?   ?    9.4319   1.0533      ?      ? 
1 1 1  -10   37    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   37    5 o   11.226   1.0485  131.653   23.541  131.653   23.541   0.0000   0.0000   11.226   1.0485  ?   ?       ?      ? 
1 1 1  -10   37    6 o   6.6682   1.3681   49.311   17.633   49.311   17.633   0.0000   0.0000   6.6682   1.3681  ?   ?       ?      ? 
1 1 1  -10   37    7 o   6.3981   1.5735   46.769   19.996   46.769   19.996   0.0000   0.0000   6.3981   1.5735  ?   ?       ?      ? 
1 1 1  -10   37    8 o   12.700   0.7283  168.775   18.392  191.887   26.346  146.802   25.688   13.580   0.9700   11.820   1.0866 1.760501 1.456589 
1 1 1  -10   37    9 o   12.382   0.7565  162.522   18.534  141.370   26.806  181.895   25.655   11.550   1.1605   13.213   0.9708 -1.663626 1.512991 
1 1 1  -10   37   10 f   13.663   0.8355  199.924   22.644  212.415   30.852  185.340   33.338   14.192   1.0870   13.134   1.2692 1.058271 1.670995 
1 1 1  -10   37   11 o   14.702   0.8015  227.060   23.395  193.804   31.401  268.552   35.074   13.482   1.1646   15.922   1.1014 -2.440620 1.602900 
1 1 1  -10   37   12 o   5.4481   1.1796   32.971   14.237   22.812   18.590   47.384   22.142   4.5959   1.6227   6.3004   1.7124 -1.704499 2.359132 
1 1 1  -10   37   13 o   9.3962   0.9847  102.163   17.095  118.107   22.438   80.103   26.393   10.543   1.0641   8.2490   1.6573 2.294499 1.969483 
1 1 1  -10   37   14 o   10.876   0.8428  129.684   17.844  138.291   23.332  117.556   27.697   11.426   1.0210   10.327   1.3411 1.098940 1.685507 
1 1 1  -10   37   15 o   13.897   0.7757  210.365   21.007  230.551   27.796  183.480   32.079   14.811   0.9384   12.983   1.2354 1.827330 1.551391 
1 1 1  -10   37   16 o   10.213   0.8801  113.234   17.643  110.189   22.777  117.800   27.897   10.122   1.1251   10.305   1.3536 -0.1830759 1.760150 
1 1 1  -10   37   17 o   9.5299   0.9512   97.002   17.236   72.843   22.020  135.210   27.693   7.9578   1.4364   11.102   1.2472 -3.144271 1.902332 
1 1 1  -10   37   18 o   3.8722   1.0801   12.232   13.158   21.134   16.209  -4.9661   22.531   4.3504   1.5167   3.3941   1.5383 0.9562895 2.160289 
1 1 1  -10   37   19 o   7.8088   1.0724   67.815   16.165   46.390   20.571  102.405   26.138   6.1243   1.6447   9.4933   1.3767 -3.368922 2.144828 
1 1 1  -10   37   20 o   4.1151   1.1593   15.127   13.684   11.676   16.803   21.923   23.581   3.7102   1.4876   4.5199   1.7784 -0.8097212 2.318551 
1 1 1  -10   37   21 o   4.2406   1.1552   12.494   13.940  -0.0008   17.102   37.227   24.062   3.1328   1.3853   5.3485   1.8489 -2.215782 2.310341 
1 1 1  -10   37   22 o   5.3024   1.2337   36.733   14.920   37.495   18.518   35.325   25.187   5.4392   1.5973   5.1655   1.8807 0.2737055 2.467467 
1 1 1  -10   37   23 o   6.3640   1.1259   43.019   15.810   14.938   19.539   96.272   26.907   3.9387   1.5954   8.7893   1.5891 -4.850618 2.251787 
1 1 1  -10   38    1 o   7.2297   0.6726   51.781   9.0491   46.958   10.762   63.419   16.717   6.7371   0.7987   7.7223   1.0824 -0.9851403 1.345176 
1 1 1  -10   38    2 o   12.784   0.9529  171.467   24.364   0.0000   0.0000  171.467   24.364  ?   ?    12.784   0.9529      ?      ? 
1 1 1  -10   38    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   38    4 o   10.407   1.1793  116.560   24.546  116.560   24.546   0.0000   0.0000   10.407   1.1793  ?   ?       ?      ? 
1 1 1  -10   38    5 o   6.8312   1.5636   54.598   20.902   54.598   20.902   0.0000   0.0000   6.8312   1.5636  ?   ?       ?      ? 
1 1 1  -10   38    6 o   11.328   1.2655  139.870   28.672  139.870   28.672   0.0000   0.0000   11.328   1.2655  ?   ?       ?      ? 
1 1 1  -10   38    7 o   4.5829   1.1083   22.783   12.356   29.588   18.152   16.907   16.866   5.0434   1.6015   4.1225   1.5325 0.9208994 2.216633 
1 1 1  -10   38    8 o   13.456   0.7337  193.529   19.570  169.236   28.101  216.404   27.269   12.567   1.1180   14.345   0.9505 -1.777161 1.467453 
1 1 1  -10   38    9 o   6.5214   1.2298   49.817   15.799   44.467   19.617   59.694   26.652   6.1241   1.5882   6.9187   1.8780 -0.7946334 2.459512 
1 1 1  -10   38   10 o   17.794   0.7457  338.314   26.436  356.600   36.596  318.360   38.228   18.356   0.9968   17.232   1.1093 1.124838 1.491343 
1 1 1  -10   38   11 o   4.0126   1.1508   12.239   14.470   8.4981   20.459   15.982   20.468   3.8222   1.5986   4.2031   1.6558 -0.3808570 2.301580 
1 1 1  -10   38   12 o   12.606   0.8354  175.938   20.443  213.871   28.338  134.771   29.521   14.196   0.9981   11.016   1.3399 3.179165 1.670769 
1 1 1  -10   38   13 o   9.6919   0.9033  105.028   17.064  111.459   22.349   96.039   26.425   10.172   1.0986   9.2120   1.4342 0.9596691 1.806642 
1 1 1  -10   38   14 o   9.8808   0.8893  106.684   17.340   99.917   22.499  116.584   27.214   9.5592   1.1768   10.202   1.3337 -0.6432848 1.778689 
1 1 1  -10   38   15 o   5.9921   1.2190   43.157   15.170   34.737   19.304   56.754   24.530   5.3143   1.6465   6.6699   1.7980 -1.355546 2.437964 
1 1 1  -10   38   16 o   7.5150   1.0985   69.630   15.745   76.338   20.085   58.939   25.357   8.2922   1.2111   6.7378   1.8330 1.554440 2.196965 
1 1 1  -10   38   17 o   10.205   0.8665  114.368   17.473  104.401   22.694  128.877   27.380   9.7165   1.1678   10.693   1.2803 -0.9762869 1.732900 
1 1 1  -10   38   18 o   7.1530   1.1455   59.744   15.874   42.862   20.017   88.352   26.057   5.8151   1.6466   8.4910   1.5929 -2.675875 2.290978 
1 1 1  -10   38   19 o   5.1944   1.2259   34.615   14.467   33.628   17.707   36.597   25.090   5.1634   1.5729   5.2253   1.8808 -0.6190109E-01 2.451865 
1 1 1  -10   38   20 o   3.7942   1.0870   11.322   14.157   22.991   17.374 -11.7340   24.422   4.3709   1.5660   3.2176   1.5080 1.153320 2.174036 
1 1 1  -10   39    1 o   10.063   0.7145  107.699   14.325   95.888   19.916  120.358   20.620   9.4660   1.0520   10.659   0.9672 -1.193470 1.429026 
1 1 1  -10   39    2 o   4.3457   1.4598   21.165   14.981   0.0000   0.0000   21.165   14.981  ?   ?    4.3457   1.4598      ?      ? 
1 1 1  -10   39    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   39    4 o   9.6295   1.2780  102.426   24.613  102.426   24.613   0.0000   0.0000   9.6295   1.2780  ?   ?       ?      ? 
1 1 1  -10   39    5 o   4.6106   1.6390   24.010   18.996   24.010   18.996   0.0000   0.0000   4.6106   1.6390  ?   ?       ?      ? 
1 1 1  -10   39    6 o   5.0347   1.8225   29.968   23.601   29.968   23.601   0.0000   0.0000   5.0347   1.8225  ?   ?       ?      ? 
1 1 1  -10   39    7 o   4.9761   1.2213   23.923   14.227   47.644   26.013   13.800   16.994   6.0702   1.9161   3.8819   1.5149 2.188308 2.442597 
1 1 1  -10   39    8 o   4.8956   1.1867   21.413   14.343   50.558   24.939   7.0062   17.533   6.2657   1.8573   3.5255   1.4776 2.740189 2.373366 
1 1 1  -10   39    9 o   3.5824   1.1106   0.6781   15.045   11.716   23.818  -6.6498   19.407   4.0793   1.7165   3.0854   1.4097 0.9938383 2.221185 
1 1 1  -10   39   10 o   9.9219   1.0012  115.743   18.765   94.411   27.790  133.620   25.440   8.8126   1.6370   11.031   1.1531 -2.218618 2.002342 
1 1 1  -10   39   11 o   5.1048   1.2447   32.434   15.413   30.991   21.439   33.978   22.175   5.0114   1.7445   5.1982   1.7759 -0.1868477 2.489373 
1 1 1  -10   39   12 o   7.9933   1.1057   80.714   17.187  113.788   23.875   45.141   24.761   10.139   1.1774   5.8480   1.8719 4.290613 2.211420 
1 1 1  -10   39   13 o   5.5358   1.2341   38.312   16.407   57.064   23.519   20.534   22.900   6.6652   1.7441   4.4063   1.7465 2.258913 2.468267 
1 1 1  -10   39   14 o   4.5607   1.2363   23.620   16.140   15.269   23.066   31.630   22.591   4.1320   1.7101   4.9893   1.7859 -0.8573303 2.472653 
1 1 1  -10   39   15 o   5.7796   1.2221   41.825   14.985   33.166   19.009   56.041   24.355   5.0953   1.6411   6.4640   1.8113 -1.368760 2.444216 
1 1 1  -10   39   16 o   8.7857   1.0089   93.071   16.626   97.316   21.377   86.574   26.449   9.3193   1.1469   8.2520   1.6601 1.067366 2.017732 
1 1 1  -10   40    1 o   6.4393   1.3240   48.387   16.482   0.0000   0.0000   48.387   16.482  ?   ?    6.4393   1.3240      ?      ? 
1 1 1  -10   40    2 o   2.6496   1.1941  -3.5892   13.359   0.0000   0.0000  -3.5892   13.359  ?   ?    2.6496   1.1941      ?      ? 
1 1 1  -10   40    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   40    4 o   6.1229   1.8451   49.709   24.462   49.709   24.462   0.0000   0.0000   6.1229   1.8451  ?   ?       ?      ? 
1 1 1  -10   40    5 o   2.5825   1.2151 -12.5144   16.120 -12.5144   16.120   0.0000   0.0000   2.5825   1.2151  ?   ?       ?      ? 
1 1 1  -10   40    6 o   5.0595   1.9740   32.307   28.850   32.307   28.850   0.0000   0.0000   5.0595   1.9740  ?   ?       ?      ? 
1 1 1  -10   40    7 o   5.3125   1.1811   37.660   14.352   25.173   26.097   43.074   17.183   4.6720   1.8605   5.9529   1.4554 -1.280887 2.362130 
1 1 1  -10   40    8 o   9.7791   1.0047  103.621   17.971  172.545   29.878   64.552   22.495   12.378   1.2068   7.1797   1.6067 5.198758 2.009443 
1 1 1  -10   40    9 o   2.8375   0.9565 -17.3861   14.740 -22.1926   23.737 -14.3693   18.805   2.9284   1.4048   2.7466   1.2984 0.1817510 1.912931 
1 1 1  -10   40   10 f   4.1365   1.2046   16.010   15.896   21.524   24.587   12.050   20.837   4.4198   1.7898   3.8532   1.6126 0.5665395 2.409133 
1 1 1  -10   40   11 o   5.1808   1.1708   33.000   15.593   55.426   22.019   10.438   22.085   6.5309   1.6770   3.8307   1.6341 2.700153 2.341545 
1 1 1   -9    0    1 o   38.199   0.7981  1464.81   60.775  1562.24   86.737  1370.84   85.181   39.453   1.1012   36.944   1.1554 -0.000000 0.000000 
1 1 1   -9    0    2 o   2.1428   0.8899   3.7592   6.7260   9.5674   10.054  -0.9459   9.0492   2.5945   1.3976   1.6910   1.1020 -0.000000 0.000000 
1 1 1   -9    0    3 o   19.755   0.6259  392.987   24.612  391.516   35.078  394.415   34.541   19.717   0.8937   19.793   0.8765 -0.000000 0.000000 
1 1 1   -9    0    4 o   30.842   0.7049  956.503   43.322  913.422   61.747  998.267   60.796   30.151   1.0267   31.533   0.9661 -0.000000 0.000000 
1 1 1   -9    0    5 o   68.651   1.1599  4738.63  159.046  4744.18  225.471  4733.14  224.383   68.691   1.6433   68.612   1.6373 -0.000000 0.000000 
1 1 1   -9    0    6 o   7.1097   0.7129   53.829   9.4583   49.685   13.654   57.652   13.115   6.7974   1.0879   7.4221   0.9218 -0.000000 0.000000 
1 1 1   -9    0    7 o   29.730   0.6688  888.058   39.667  879.294   56.597  896.519   55.612   29.584   0.9588   29.877   0.9328 -0.000000 0.000000 
1 1 1   -9    0    8 o   1.8640   0.8124   2.4269   5.9254   4.0446   8.6802   1.0153   8.1086   2.0054   1.2038   1.7226   1.0912 -0.000000 0.000000 
1 1 1   -9    0    9 o   19.178   0.5685  370.174   21.641  411.584   31.038  330.996   30.190   20.232   0.7696   18.123   0.8370 -0.000000 0.000000 
1 1 1   -9    0   10 o   6.7273   0.6824   48.008   8.6279   48.872   12.471   47.215   11.949   6.7832   0.9785   6.6714   0.9515 -0.000000 0.000000 
1 1 1   -9    0   11 o   26.634   0.6175  712.276   32.800  738.239   46.863  687.344   45.923   27.112   0.8663   26.156   0.8802 -0.000000 0.000000 
1 1 1   -9    0   12 o   41.486   0.7773  1728.03   64.381  1762.69   91.507  1694.05   90.598   41.900   1.0937   41.072   1.1047 -0.000000 0.000000 
1 1 1   -9    0   13 o   40.010   0.7600  1607.21   60.715  1613.72   86.228  1600.81   85.504   40.090   1.0772   39.929   1.0724 -0.000000 0.000000 
1 1 1   -9    0   14 o   38.625   0.7450  1498.60   57.397  1426.80   81.367  1569.71   80.978   37.697   1.0812   39.552   1.0252 -0.000000 0.000000 
1 1 1   -9    0   15 o   36.193   0.7173  1315.23   51.789  1256.51   73.317  1373.70   73.164   35.382   1.0381   37.005   0.9902 -0.000000 0.000000 
1 1 1   -9    0   16 o   28.871   0.6403  836.640   36.892  838.763   52.081  834.501   52.266   28.909   0.9028   28.834   0.9084 -0.000000 0.000000 
1 1 1   -9    0   17 o   74.045   1.2138  5505.11  179.529  5521.70  253.682  5488.46  254.103   74.158   1.7125   73.932   1.7206 -0.000000 0.000000 
1 1 1   -9    0   18 o   20.256   0.8458  412.651   34.127   0.0000   0.0000  412.651   34.127   20.256   0.8458   20.256   0.8458 -0.000000 0.000000 
1 1 1   -9    0   19 o   27.626   0.9077  766.136   50.030   0.0000   0.0000  766.136   50.030   27.626   0.9077   27.626   0.9077 -0.000000 0.000000 
1 1 1   -9    0   20 f  126.597   2.8102 16140.02  710.724   0.0000   0.0000 16140.02  710.724  126.597   2.8102  126.597   2.8102 -0.000000 0.000000 
1 1 1   -9    0   21 o  113.272   2.5318 12910.14  572.929   0.0000   0.0000 12910.14  572.929  113.272   2.5318  113.272   2.5318 -0.000000 0.000000 
1 1 1   -9    0   22 o   6.0412   1.6343   43.689   17.067   43.689   17.067   0.0000   0.0000   6.0412   1.6343   6.0412   1.6343 -0.000000 0.000000 
1 1 1   -9    0   23 o   25.204   0.8982  638.113   45.147  638.113   45.147   0.0000   0.0000   25.204   0.8982   25.204   0.8982 -0.000000 0.000000 
1 1 1   -9    0   24 o   5.6280   1.7004   39.304   16.695   39.304   16.695   0.0000   0.0000   5.6280   1.7004   5.6280   1.7004 -0.000000 0.000000 
1 1 1   -9    0   25 o   30.397   0.7008  933.975   42.180  1046.42   59.023  816.606   60.302   32.295   0.9155   28.500   1.0613 -0.000000 0.000000 
1 1 1   -9    0   26 f   14.098   0.6645  201.662   18.532  210.625   26.277  192.792   26.139   14.418   0.9198   13.778   0.9592 -0.000000 0.000000 
1 1 1   -9    0   27 o   3.4937   1.3460   17.191   13.308   18.218   17.612   15.825   20.318   3.5434   1.8674   3.4440   1.9391 -0.000000 0.000000 
1 1 1   -9    0   28 o   81.088   1.3331  6625.61  215.901  6702.23  303.761  6547.39  306.922   81.569   1.8642   80.606   1.9062 -0.000000 0.000000 
1 1 1   -9    0   29 o   25.707   0.6783  666.474   34.639  688.521   47.541  641.525   50.575   26.171   0.9108   25.243   1.0054 -0.000000 0.000000 
1 1 1   -9    0   30 o   40.190   0.7998  1622.93   64.141  1595.08   89.134  1652.84   92.371   39.833   1.1208   40.546   1.1411 -0.000000 0.000000 
1 1 1   -9    0   31 o   46.389   0.8737  2164.70   80.900  2130.75  112.582  2200.94  116.331   46.014   1.2253   46.763   1.2458 -0.000000 0.000000 
1 1 1   -9    0   32 o   2.8413   1.2270   7.0482   13.078   6.4568   17.217   7.8548   20.108   2.7246   1.6645   2.9581   1.8032 -0.000000 0.000000 
1 1 1   -9    0   33 o   36.494   0.7693  1340.17   55.994  1331.10   77.536  1350.06   80.949   36.369   1.0680   36.620   1.1076 -0.000000 0.000000 
1 1 1   -9    0   34 o   40.622   0.8134  1661.19   65.934  1629.74   91.502  1695.16   95.092   40.224   1.1395   41.020   1.1612 -0.000000 0.000000 
1 1 1   -9    0   35 o   2.4140   1.1088  -4.2776   12.799 -12.6800   16.756   7.4896   19.830   1.9083   1.3160   2.9197   1.7849 -0.000000 0.000000 
1 1 1   -9    0   36 f   16.794   0.6975  284.922   23.159  273.235   31.214  299.232   34.541   16.415   0.9582   17.173   1.0138 -0.000000 0.000000 
1 1 1   -9    0   37 o   42.741   0.8457  1843.84   72.115  1832.00  100.067  1856.63  104.020   42.605   1.1764   42.878   1.2152 -0.000000 0.000000 
1 1 1   -9    0   38 o   12.659   0.7862  162.806   19.415  145.447   25.730  185.755   29.585   11.871   1.1058   13.448   1.1178 -0.000000 0.000000 
1 1 1   -9    0   39 o   36.705   0.7922  1363.01   57.889  1403.04   79.866  1318.70   84.029   37.291   1.0729   36.120   1.1659 -0.000000 0.000000 
1 1 1   -9    0   40 o   21.802   0.7032  481.142   30.384  482.019   41.125  480.088   45.089   21.837   0.9457   21.768   1.0411 -0.000000 0.000000 
1 1 1   -9    0   41 o   14.995   1.1482  230.700   33.970   0.0000   0.0000  230.700   33.970   14.995   1.1482   14.995   1.1482 -0.000000 0.000000 
1 1 1   -9    0   42 o   22.205   1.0594  500.449   46.804   0.0000   0.0000  500.449   46.804   22.205   1.0594   22.205   1.0594 -0.000000 0.000000 
1 1 1   -9    0   43 o   8.9476   1.7604   90.338   28.027   0.0000   0.0000   90.338   28.027   8.9476   1.7604   8.9476   1.7604 -0.000000 0.000000 
1 1 1   -9    0   44 o   6.0722   2.0227   48.439   21.882   48.439   21.882   0.0000   0.0000   6.0722   2.0227   6.0722   2.0227 -0.000000 0.000000 
1 1 1   -9    0   45 o   18.005   0.9840  330.550   35.190  330.550   35.190   0.0000   0.0000   18.005   0.9840   18.005   0.9840 -0.000000 0.000000 
1 1 1   -9    0   46 o   2.4709   1.6093  -0.7627   19.259  -0.7627   19.259   0.0000   0.0000   2.4709   1.6093   2.4709   1.6093 -0.000000 0.000000 
1 1 1   -9    0   47 o   12.540   0.8782  166.306   21.047  170.688   27.535  160.147   32.644   12.814   1.0927   12.265   1.3751 -0.000000 0.000000 
1 1 1   -9    0   48 o   13.700   0.8166  191.834   21.770  165.887   28.473  228.347   33.777   12.587   1.1534   14.813   1.1563 -0.000000 0.000000 
1 1 1   -9    0   49 o   7.2637   1.4027   68.768   17.455   75.796   22.516   58.180   27.635   8.1549   1.5410   6.3724   2.3442 -0.000000 0.000000 
1 1 1   -9    0   50 o   19.939   0.7531  414.281   29.490  424.419   39.211  401.081   44.744   20.285   0.9716   19.594   1.1508 -0.000000 0.000000 
1 1 1   -9    0   51 o   6.6513   1.4789   59.541   17.015   57.560   21.857   62.589   27.108   6.6724   1.8909   6.6302   2.2744 -0.000000 0.000000 
1 1 1   -9    0   52 o   13.296   0.8430  188.632   21.667  183.107   28.171  196.634   33.902   13.128   1.0902   13.463   1.2860 -0.000000 0.000000 
1 1 1   -9    0   53 o   2.2198   1.0647  -6.4367   14.143  -1.3618   17.900 -14.8685   23.072   2.2652   1.5010   2.1745   1.5103 -0.000000 0.000000 
1 1 1   -9    1    1 o   17.375   0.4461  302.185   15.494  291.621   21.856  312.857   21.968   17.069   0.6402   17.680   0.6213 -0.6110439 0.8921235 
1 1 1   -9    1    2 o   58.656   0.7327  3449.05   85.941  3388.34  121.381  3510.07  121.699   58.137   1.0439   59.175   1.0283 -1.037323 1.465318 
1 1 1   -9    1    3 o   42.194   0.5852  1783.54   49.370  1834.92   69.864  1732.30   69.777   42.802   0.8161   41.586   0.8389 1.215969 1.170426 
1 1 1   -9    1    4 o   28.223   0.4771  797.542   26.929  806.136   37.997  788.869   38.169   28.376   0.6695   28.070   0.6799 0.3060665 0.9542097 
1 1 1   -9    1    5 o   44.002   0.5918  1940.03   52.083  1947.16   73.657  1932.90   73.656   44.083   0.8354   43.921   0.8385 0.1620140 1.183658 
1 1 1   -9    1    6 o   53.470   0.6708  2867.45   71.718  2946.23  101.430  2788.69  101.420   54.206   0.9356   52.733   0.9616 1.473167 1.341665 
1 1 1   -9    1    7 o   33.729   0.4994  1139.58   33.685  1133.10   47.628  1146.06   47.647   33.633   0.7081   33.825   0.7043 -0.1920471 0.9987018 
1 1 1   -9    1    8 o   34.230   0.4982  1174.06   34.093  1133.06   48.150  1215.28   48.280   33.629   0.7159   34.830   0.6931 -1.200768 0.9964249 
1 1 1   -9    1    9 o   2.1239   0.6075   1.3569   4.1260   4.0237   5.7922  -1.3903   5.8790   2.3679   0.8944   1.8799   0.8224 0.4879858 1.215027 
1 1 1   -9    1   10 o   48.537   0.6136  2362.68   59.560  2395.30   84.184  2329.98   84.277   48.874   0.8612   48.201   0.8742 0.6730042 1.227195 
1 1 1   -9    1   11 o   32.343   0.4750  1047.79   30.721  1020.29   43.397  1075.41   43.495   31.917   0.6798   32.769   0.6637 -0.8520164 0.9500774 
1 1 1   -9    1   12 o   58.478   0.7029  3431.31   82.196  3376.60  116.205  3486.09  116.282   58.010   1.0016   58.946   0.9863 -0.9360733 1.405713 
1 1 1   -9    1   13 o   27.631   0.4400  764.505   24.313  749.161   34.367  779.879   34.401   27.353   0.6282   27.909   0.6163 -0.5558128 0.8800430 
1 1 1   -9    1   14 o   6.4670   0.4941   41.896   6.3633   36.989   8.8842   47.065   9.1186   6.0776   0.7309   6.8564   0.6650 -0.7788215 0.9881257 
1 1 1   -9    1   15 o   32.964   0.4795  1087.84   31.602  1057.35   44.654  1118.44   44.730   32.501   0.6870   33.427   0.6691 -0.9264832 0.9589366 
1 1 1   -9    1   16 o   32.207   0.4747  1038.10   30.577  1033.68   43.239  1042.53   43.247   32.138   0.6727   32.275   0.6700 -0.1373062 0.9494140 
1 1 1   -9    1   17 o   48.099   0.6083  2316.36   58.521  2321.84   82.773  2310.89   82.749   48.156   0.8594   48.042   0.8612 0.1138191 1.216680 
1 1 1   -9    1   18 o   38.611   0.6560  1503.70   47.518  1460.90   82.515  1524.93   58.123   38.188   1.0804   39.034   0.7445 -0.8457527 1.312059 
1 1 1   -9    1   19 o   26.758   0.6340  717.147   33.905  750.045   47.997  684.380   47.902   27.371   0.8768   26.144   0.9161 1.226963 1.268056 
1 1 1   -9    1   20 o   19.927   0.5958  397.466   23.744  391.824   33.472  403.180   33.688   19.785   0.8459   20.069   0.8393 -0.2848206 1.191627 
1 1 1   -9    1   21 o   40.797   0.7831  1665.90   63.893  1665.90   63.893   0.0000   0.0000   40.797   0.7831  ?   ?       ?      ? 
1 1 1   -9    1   22 o   32.849   0.6920  1080.84   45.457  1096.22   64.348  1065.52   64.225   33.083   0.9725   32.616   0.9846 0.4672356 1.383905 
1 1 1   -9    1   23 o   29.771   0.6660  888.404   39.594  829.976   55.889  947.271   56.099   28.786   0.9708   30.756   0.9120 -1.969805 1.331985 
1 1 1   -9    1   24 o   20.393   0.6187  417.226   25.148  459.185   35.693  375.863   35.438   21.415   0.8334   19.372   0.9147 2.042677 1.237395 
1 1 1   -9    1   25 o   81.091   1.1305  6547.63  173.844  6814.64  300.360  6413.13  213.180   82.254   1.8258   79.928   1.3336 2.325851 2.260981 
1 1 1   -9    1   26 o   47.094   0.6135  2222.02   57.783  2188.01   81.722  2256.02   81.713   46.733   0.8743   47.455   0.8609 -0.7220535 1.227074 
1 1 1   -9    1   27 o   52.904   0.6654  2806.65   70.347  2679.03   99.475  2934.31   99.497   51.698   0.9621   54.110   0.9194 -2.412605 1.330747 
1 1 1   -9    1   28 o   35.453   0.5273  1259.41   37.382  1238.18   52.940  1280.52   52.792   35.154   0.7530   35.752   0.7383 -0.5973244 1.054551 
1 1 1   -9    1   29 o   16.662   0.4705  278.127   15.679  280.073   22.182  276.184   22.164   16.721   0.6633   16.604   0.6674 0.1166859 0.9409716 
1 1 1   -9    1   30 o   23.761   0.4704  566.025   22.333  597.621   31.664  534.749   31.503   24.422   0.6483   23.100   0.6819 1.322750 0.9408585 
1 1 1   -9    1   31 o   28.562   0.4895  818.017   27.962  811.613   39.562  824.409   39.527   28.450   0.6953   28.674   0.6892 -0.2240715 0.9790257 
1 1 1   -9    1   32 o   12.349   0.5318  153.316   13.100  166.128   18.529  140.514   18.522   12.868   0.7200   11.831   0.7828 1.037054 1.063573 
1 1 1   -9    1   33 o   52.925   0.6741  2817.79   71.358  2806.71  100.907  2828.88  100.924   52.820   0.9552   53.030   0.9516 -0.2094002 1.348299 
1 1 1   -9    1   34 o   33.893   0.5249  1153.49   35.578  1157.42   50.336  1149.56   50.294   33.951   0.7413   33.835   0.7432 0.1157761 1.049733 
1 1 1   -9    1   35 o   24.043   0.4802  580.432   23.080  562.407   32.661  598.412   32.620   23.668   0.6900   24.417   0.6680 -0.7489014 0.9603375 
1 1 1   -9    1   36 o   18.381   0.4841  339.272   17.794  348.372   25.197  330.216   25.134   18.628   0.6763   18.135   0.6930 0.4936943 0.9682926 
1 1 1   -9    1   37 o   2.8266   0.8671  -3.2803   9.3404  -9.8776   13.214   3.3079   13.205   2.4969   1.1490   3.1562   1.2989 -0.6592901 1.734173 
1 1 1   -9    1   38 o   12.152   0.5553  148.588   13.486  141.115   18.856  156.415   19.296   11.838   0.7964   12.466   0.7740 -0.6276484 1.110524 
1 1 1   -9    1   39 o   15.279   0.5155  234.840   15.735  249.312   22.422  220.799   22.086   15.745   0.7121   14.813   0.7455 0.9317284 1.030923 
1 1 1   -9    1   40 o   15.691   0.5135  247.780   16.111  255.018   22.799  240.561   22.769   15.921   0.7160   15.460   0.7364 0.4605618 1.027092 
1 1 1   -9    1   41 o   27.767   0.7565  782.684   42.008  786.314   59.637  779.109   59.183   27.830   1.0714   27.704   1.0681 0.1265202 1.512909 
1 1 1   -9    1   42 o   14.718   0.8190  221.152   24.066  235.463   34.005  206.792   34.063   15.205   1.1182   14.230   1.1968 0.9745321 1.637928 
1 1 1   -9    1   43 o   12.012   1.2816  148.113   30.789  148.113   30.789   0.0000   0.0000   12.012   1.2816  ?   ?       ?      ? 
1 1 1   -9    1   44 o   9.4852   0.8975   92.640   16.992  100.318   24.239   85.220   23.826   9.8807   1.2266   9.0896   1.3106 0.7910748 1.795047 
1 1 1   -9    1   45 o   9.8922   0.8705  101.216   17.221  100.801   24.435  101.625   24.275   9.8703   1.2378   9.9142   1.2243 -0.4391384E-01 1.740975 
1 1 1   -9    1   46 o   9.4606   0.7839   89.352   14.475  106.169   23.833   79.523   18.221   10.125   1.1770   8.7967   1.0357 1.327809 1.567764 
1 1 1   -9    1   47 o   7.5166   0.8355   59.778   12.214   66.824   17.352   52.859   17.194   8.0308   1.0804   7.0024   1.2747 1.028372 1.670921 
1 1 1   -9    1   48 o   3.5904   0.9282   3.8503   10.687 -16.8752   15.126   24.511   15.103   2.4330   1.1543   4.7478   1.4539 -2.314770 1.856406 
1 1 1   -9    1   49 o   19.083   0.5207  372.310   19.866  383.818   28.127  360.854   28.063   19.383   0.7256   18.782   0.7471 0.6007366 1.041412 
1 1 1   -9    1   50 o   9.2303   0.6884   89.475   12.709   89.641   18.011   89.312   17.934   9.2382   0.9748   9.2224   0.9723 0.1585293E-01 1.376853 
1 1 1   -9    1   51 o   7.7469   0.7838   64.482   12.090   71.812   17.247   57.401   16.951   8.2070   1.0508   7.2867   1.1632 0.9203100 1.567505 
1 1 1   -9    1   52 o   3.3148   0.9593   6.0140   10.447   13.375   14.846  -1.2063   14.704   3.7311   1.4265   2.8984   1.2830 0.8327768 1.918563 
1 1 1   -9    1   53 o   9.4222   0.7309   95.708   13.575  120.178   20.325   75.998   18.241   10.548   0.9634   8.2959   1.0994 2.252468 1.461764 
1 1 1   -9    2    1 o   84.537   0.9847  7181.12  166.480  7122.34  235.294  7240.04  235.584   84.189   1.3974   84.885   1.3877 -0.6956253 1.969367 
1 1 1   -9    2    2 o   6.1841   0.5410   38.299   6.6909   38.356   9.4684   38.243   9.4563   6.1887   0.7650   6.1796   0.7651 0.9100914E-02 1.081946 
1 1 1   -9    2    3 o   59.213   0.7348  3516.02   87.024  3510.87  123.125  3521.17  123.017   59.169   1.0404   59.257   1.0380 -0.8713913E-01 1.469687 
1 1 1   -9    2    4 o   19.673   0.4322  387.474   17.005  393.353   24.008  381.555   24.089   19.823   0.6056   19.523   0.6169 0.2999249 0.8644778 
1 1 1   -9    2    5 o   52.622   0.6665  2776.50   70.139  2802.47   99.110  2750.45   99.274   52.869   0.9373   52.375   0.9477 0.4944763 1.332940 
1 1 1   -9    2    6 o   23.553   0.4387  555.646   20.652  575.880   29.176  535.328   29.237   23.983   0.6083   23.122   0.6322 0.8609390 0.8773153 
1 1 1   -9    2    7 f   28.175   0.4603  795.273   25.926  820.397   36.619  770.024   36.710   28.622   0.6397   27.728   0.6620 0.8940372 0.9205511 
1 1 1   -9    2    8 o   32.318   0.4844  1046.42   31.303  1066.80   44.235  1025.98   44.302   32.634   0.6778   32.002   0.6922 0.6317139 0.9687433 
1 1 1   -9    2    9 o   32.808   0.4834  1078.29   31.717  1076.82   44.754  1079.78   44.957   32.785   0.6825   32.830   0.6847 -0.4487991E-01 0.9667699 
1 1 1   -9    2   10 o   41.559   0.5519  1731.00   45.872  1726.48   64.790  1735.54   64.956   41.504   0.7805   41.613   0.7805 -0.1086998 1.103794 
1 1 1   -9    2   11 o   40.816   0.5436  1669.46   44.371  1696.05   62.660  1642.72   62.841   41.143   0.7615   40.489   0.7760 0.6534424 1.087240 
1 1 1   -9    2   12 f   48.607   0.6111  2368.67   59.403  2368.99   83.955  2368.35   84.064   48.611   0.8635   48.604   0.8648 0.6687164E-02 1.222112 
1 1 1   -9    2   13 o   16.267   0.3855  264.991   12.536  275.711   17.720  254.251   17.736   16.597   0.5338   15.937   0.5564 0.6596041 0.7710984 
1 1 1   -9    2   14 o   35.721   0.5003  1277.67   35.738  1247.25   50.467  1308.26   50.616   35.294   0.7150   36.148   0.7001 -0.8537369 1.000666 
1 1 1   -9    2   15 o   67.135   0.7872  4519.01  105.670  4627.36  149.386  4410.50  149.493   67.942   1.0994   66.327   1.1269 1.615250 1.574358 
1 1 1   -9    2   16 o   13.247   0.3990  175.572   10.570  174.981   14.839  176.181   15.062   13.224   0.5610   13.270   0.5675 -0.4516029E-01 0.7980272 
1 1 1   -9    2   17 o   41.375   0.6801  1724.86   52.872  1684.08   91.643  1745.21   64.732   40.995   1.1177   41.755   0.7751 -0.7597198 1.360207 
1 1 1   -9    2   18 o   35.201   0.6047  1219.05   40.375  1306.98   70.220  1175.61   49.347   36.127   0.9719   34.274   0.7199 1.852890 1.209437 
1 1 1   -9    2   19 o   60.031   1.0243  3614.91  122.984  3600.39  173.850  3629.46  174.003   59.910   1.4509   60.152   1.4464 -0.2420197 2.048685 
1 1 1   -9    2   20 f   47.983   0.8711  2307.29   83.599  2293.51  118.119  2321.12  118.334   47.840   1.2345   48.127   1.2294 -0.2875214 1.742263 
1 1 1   -9    2   21 o   28.510   0.6517  813.363   37.162  813.363   37.162   0.0000   0.0000   28.510   0.6517  ?   ?       ?      ? 
1 1 1   -9    2   22 o   47.537   0.8672  2262.72   82.451  2262.72   82.451   0.0000   0.0000   47.537   0.8672  ?   ?       ?      ? 
1 1 1   -9    2   23 o   43.546   0.8123  1900.62   70.738  1883.51  100.149  1917.65   99.929   43.350   1.1551   43.742   1.1423 -0.3922157 1.624537 
1 1 1   -9    2   24 f   30.117   0.5965  920.687   33.714  871.645   58.101  945.582   41.395   29.496   0.9849   30.737   0.6734 -1.240759 1.193080 
1 1 1   -9    2   25 o   28.640   0.5703  811.627   31.017  852.175   53.565  791.171   38.045   29.165   0.9183   28.114   0.6766 1.051519 1.140651 
1 1 1   -9    2   26 o   27.017   0.4719  730.595   25.497  717.202   35.849  744.304   36.271   26.766   0.6697   27.267   0.6651 -0.5012360 0.9438373 
1 1 1   -9    2   27 o   20.860   0.4528  435.218   18.880  418.439   26.295  453.072   27.125   20.445   0.6431   21.274   0.6375 -0.8294601 0.9055146 
1 1 1   -9    2   28 o   42.819   0.5820  1837.88   49.841  1863.01   70.454  1812.70   70.518   43.113   0.8171   42.525   0.8291 0.5874710 1.164094 
1 1 1   -9    2   29 o   17.837   0.4662  318.745   16.627  312.325   23.532  325.147   23.497   17.657   0.6664   18.016   0.6521 -0.3594513 0.9323522 
1 1 1   -9    2   30 o   27.639   0.4836  766.118   26.709  727.448   37.780  804.756   37.763   26.940   0.7012   28.338   0.6663 -1.398552 0.9672709 
1 1 1   -9    2   31 o   26.537   0.4803  706.089   25.488  699.754   36.099  712.386   35.991   26.418   0.6832   26.656   0.6751 -0.2382126 0.9605093 
1 1 1   -9    2   32 o   27.085   0.4840  735.886   26.218  727.801   37.131  743.925   37.025   26.936   0.6893   27.234   0.6797 -0.2979050 0.9680516 
1 1 1   -9    2   33 o   21.205   0.4734  451.082   20.071  438.534   28.413  463.580   28.356   20.910   0.6794   21.500   0.6594 -0.5906925 0.9468175 
1 1 1   -9    2   34 o   22.167   0.4769  493.797   21.102  528.070   29.791  459.283   29.895   22.943   0.6492   21.391   0.6988 1.551838 0.9538414 
1 1 1   -9    2   35 o   18.112   0.4792  329.215   17.357  336.422   24.700  322.183   24.397   18.308   0.6746   17.915   0.6809 0.3922405 0.9584783 
1 1 1   -9    2   36 o   25.943   0.4869  675.835   25.265  680.137   35.870  671.599   35.591   26.025   0.6891   25.861   0.6881 0.1637077 0.9738667 
1 1 1   -9    2   37 o   6.5119   0.8374   43.888   10.641   40.544   15.289   47.030   14.819   6.2069   1.2743   6.8169   1.0869 -0.6100125 1.674899 
1 1 1   -9    2   38 o   7.4809   0.7995   59.347   11.198   41.489   16.059   76.244   15.621   6.2681   1.3226   8.6936   0.8984 -2.425439 1.598911 
1 1 1   -9    2   39 o   18.219   0.4911  333.744   17.893  341.127   25.351  326.416   25.258   18.420   0.6881   18.017   0.7010 0.4033508 0.9822844 
1 1 1   -9    2   40 o   4.5496   1.1363   19.062   12.304   15.061   22.684   20.730   14.645   4.5701   1.7594   4.5292   1.4386 0.4094219E-01 2.272654 
1 1 1   -9    2   41 o   16.069   0.6715  267.445   19.668  245.897   35.387  277.076   23.659   15.548   1.1380   16.590   0.7131 -1.041664 1.342940 
1 1 1   -9    2   42 o   18.829   0.7596  360.603   28.603  357.009   40.273  364.261   40.632   18.734   1.0749   18.924   1.0736 -0.1897202 1.519188 
1 1 1   -9    2   43 o   25.278   0.7183  644.319   36.311  644.319   36.311   0.0000   0.0000   25.278   0.7183  ?   ?       ?      ? 
1 1 1   -9    2   44 o   11.694   1.1336  139.999   26.512  139.999   26.512   0.0000   0.0000   11.694   1.1336  ?   ?       ?      ? 
1 1 1   -9    2   45 o   15.491   0.7262  245.658   22.479  231.215   31.451  260.741   32.140   15.019   1.0471   15.963   1.0067 -0.9449205 1.452499 
1 1 1   -9    2   46 o   12.575   0.6853  160.899   16.595  166.041   27.623  157.994   20.759   12.692   1.0882   12.458   0.8332 0.2342167 1.370536 
1 1 1   -9    2   47 f   12.219   0.6049  153.648   14.611  181.000   20.745  126.722   20.583   13.328   0.7782   11.110   0.9264 2.218893 1.209869 
1 1 1   -9    2   48 o   22.390   0.5132  510.575   22.969  490.483   32.355  530.990   32.614   21.939   0.7374   22.840   0.7140 -0.9013195 1.026391 
1 1 1   -9    2   49 o   6.2338   0.9730   43.271   11.823   38.426   16.550   48.320   16.895   5.8495   1.4273   6.6180   1.3227 -0.7685537 1.945961 
1 1 1   -9    2   50 o   9.2600   0.7318   91.975   12.981  123.913   18.680   62.145   18.053   10.919   0.8554   7.6007   1.1876 3.318502 1.463560 
1 1 1   -9    2   51 o   13.257   0.5753  183.109   15.217  170.623   21.666  195.263   21.376   12.788   0.8471   13.725   0.7787 -0.9364548 1.150667 
1 1 1   -9    2   52 o   7.7013   0.7845   64.749   12.038   71.201   17.115   58.433   16.934   8.1121   1.0549   7.2906   1.1613 0.8215799 1.568930 
1 1 1   -9    2   53 o   9.8596   0.8494  105.447   15.786  122.045   28.012   97.723   19.110   10.245   1.3672   9.4746   1.0085 0.7700062 1.698868 
1 1 1   -9    3    1 o   40.789   0.5833  1667.41   47.563  1713.15   67.137  1621.31   67.394   41.352   0.8118   40.225   0.8377 1.126041 1.166503 
1 1 1   -9    3    2 o   31.147   0.5078  971.894   31.623  993.084   44.490  950.255   44.959   31.491   0.7064   30.803   0.7298 0.6880226 1.015658 
1 1 1   -9    3    3 o   26.105   0.4708  682.400   24.577  697.863   34.773  666.967   34.741   26.400   0.6586   25.809   0.6730 0.5917416 0.9416548 
1 1 1   -9    3    4 o   43.739   0.5928  1917.40   51.847  1949.60   73.257  1885.09   73.389   44.108   0.8304   43.371   0.8461 0.7376480 1.185505 
1 1 1   -9    3    5 o   49.425   0.6393  2449.24   63.194  2425.22   89.251  2473.39   89.488   49.181   0.9074   49.668   0.9009 -0.4869499 1.278616 
1 1 1   -9    3    6 o   26.389   0.4539  697.400   23.955  702.739   33.811  692.018   33.944   26.490   0.6382   26.287   0.6456 0.2032700 0.9078025 
1 1 1   -9    3    7 f   29.699   0.4713  883.655   27.985  852.095   39.508  915.433   39.644   29.166   0.6773   30.232   0.6557 -1.066158 0.9426765 
1 1 1   -9    3    8 o   72.970   0.8530  5354.52  124.480  5356.87  175.936  5352.17  176.148   72.987   1.2053   72.954   1.2073 0.3273010E-01 1.705906 
1 1 1   -9    3    9 o   3.2924   0.6581   11.132   4.5213   10.653   6.2203   11.668   6.5834   3.2210   0.9199   3.3638   0.9414 -0.1427848 1.316255 
1 1 1   -9    3   10 o   59.783   0.7190  3587.23   85.963  3626.59  121.416  3547.68  121.726   60.114   1.0099   59.453   1.0237 0.6605034 1.438003 
1 1 1   -9    3   11 o   10.572   0.3960  111.770   8.3431   99.322   11.584  125.187   12.026   9.9604   0.5815   11.183   0.5377 -1.222879 0.7919907 
1 1 1   -9    3   12 o   47.269   0.5988  2239.90   56.611  2261.29   79.970  2218.41   80.150   47.496   0.8419   47.042   0.8519 0.4538155 1.197689 
1 1 1   -9    3   13 o   55.106   0.6715  3044.97   73.996  2973.31  104.516  3116.99  104.776   54.454   0.9597   55.758   0.9396 -1.303299 1.343032 
1 1 1   -9    3   14 o   11.066   0.3979  122.558   8.8056  123.885   12.397  121.207   12.510   11.126   0.5571   11.005   0.5684 0.1210852 0.7958580 
1 1 1   -9    3   15 o   56.588   0.6851  3208.15   77.528  3140.66  109.537  3275.90  109.745   55.990   0.9782   57.185   0.9596 -1.194717 1.370252 
1 1 1   -9    3   16 o   36.305   0.5065  1319.40   36.770  1347.24   51.948  1291.45   52.055   36.689   0.7080   35.920   0.7246 0.7683868 1.013026 
1 1 1   -9    3   17 o   31.616   0.5837  1004.40   34.724  989.580   60.157  1011.80   42.524   31.435   0.9569   31.797   0.6687 -0.3628674 1.167348 
1 1 1   -9    3   18 o   14.165   0.5135  203.271   13.557  193.857   23.718  207.838   16.522   13.916   0.8522   14.413   0.5731 -0.4972658 1.026987 
1 1 1   -9    3   19 f   15.007   0.5044  227.347   14.266  219.425   24.505  231.409   17.546   14.806   0.8276   15.208   0.5769 -0.4028521 1.008774 
1 1 1   -9    3   20 o   90.781   2.0646  8290.27  374.851  8290.27  374.851   0.0000   0.0000   90.781   2.0646  ?   ?       ?      ? 
1 1 1   -9    3   21 o   58.639   1.0074  3443.99  118.147  3443.99  118.147   0.0000   0.0000   58.639   1.0074  ?   ?       ?      ? 
1 1 1   -9    3   22 o   63.508   1.0757  4041.42  136.628  4041.42  136.628   0.0000   0.0000   63.508   1.0757  ?   ?       ?      ? 
1 1 1   -9    3   23 o   93.540   1.4981  8817.24  280.255  8801.70  396.411  8832.77  396.269   93.456   2.1208   93.623   2.1163 -0.1663284 2.996111 
1 1 1   -9    3   24 o   22.447   0.5378  504.826   22.863  503.352   39.224  505.585   28.137   22.418   0.8748   22.476   0.6259 -0.5803490E-01 1.075674 
1 1 1   -9    3   25 o   44.329   0.7075  1945.50   59.638  2045.57  102.727  1894.63   73.244   45.164   1.1373   43.494   0.8420 1.670341 1.415050 
1 1 1   -9    3   26 o   33.002   0.5053  1090.92   33.322  1035.37   46.989  1147.10   47.260   32.156   0.7306   33.848   0.6981 -1.692558 1.010544 
1 1 1   -9    3   27 o   54.494   0.6814  2978.37   74.206  2833.07  104.834  3124.27  105.053   53.158   0.9861   55.830   0.9408 -2.671604 1.362890 
1 1 1   -9    3   28 o   16.910   0.4695  287.240   15.832  266.381   22.650  307.167   22.139   16.307   0.6945   17.513   0.6320 -1.206593 0.9390470 
1 1 1   -9    3   29 o   45.949   0.6091  2117.83   55.974  2096.55   79.173  2139.09   79.146   45.718   0.8659   46.180   0.8569 -0.4629097 1.218234 
1 1 1   -9    3   30 o   3.5638   0.9422   9.1626   9.1698   13.333   13.093   5.1482   12.846   3.8757   1.3625   3.2519   1.3019 0.6237874 1.884473 
1 1 1   -9    3   31 o   51.138   0.6571  2628.22   67.210  2634.03   95.107  2622.42   94.991   51.195   0.9289   51.081   0.9298 0.1131325 1.314285 
1 1 1   -9    3   32 o   7.3375   0.7129   54.185   10.459   52.592   14.658   55.837   14.930   7.2274   1.0140   7.4476   1.0023 -0.2201986 1.425803 
1 1 1   -9    3   33 o   15.635   0.4856  245.157   15.181  253.589   21.651  237.003   21.292   15.900   0.6808   15.371   0.6926 0.5295601 0.9712334 
1 1 1   -9    3   34 o   13.643   0.5059  187.224   13.769  172.709   19.519  201.601   19.426   13.113   0.7442   14.173   0.6853 -1.059096 1.011718 
1 1 1   -9    3   35 o   15.402   0.4903  238.132   15.102  236.954   21.354  239.309   21.362   15.364   0.6950   15.440   0.6918 -0.7643318E-01 0.9805554 
1 1 1   -9    3   36 o   23.679   0.4822  563.081   22.836  563.462   32.255  562.697   32.334   23.687   0.6809   23.671   0.6830 0.1640511E-01 0.9643807 
1 1 1   -9    3   37 o   22.540   0.4842  510.657   21.822  499.853   31.000  521.268   30.724   22.302   0.6950   22.778   0.6744 -0.4760151 0.9684278 
1 1 1   -9    3   38 o   7.4205   0.7579   55.776   11.239   58.516   15.932   53.062   15.855   7.6040   1.0476   7.2370   1.0954 0.3670440 1.515757 
1 1 1   -9    3   39 o   15.892   0.5081  254.527   16.101  232.075   22.775  276.956   22.764   15.185   0.7499   16.598   0.6858 -1.412148 1.016178 
1 1 1   -9    3   40 o   29.489   0.6405  871.928   35.263  895.887   62.606  860.795   42.677   29.733   1.0528   29.245   0.7296 0.4874611 1.280936 
1 1 1   -9    3   41 o   15.350   0.6762  241.705   18.960  230.353   34.332  246.687   22.743   15.048   1.1408   15.651   0.7265 -0.6035795 1.352477 
1 1 1   -9    3   42 o   16.076   0.8023  263.679   25.775  255.639   36.786  271.433   36.126   15.828   1.1621   16.325   1.1065 -0.4968615 1.604585 
1 1 1   -9    3   43 o   16.550   0.7497  276.449   24.815  276.449   24.815   0.0000   0.0000   16.550   0.7497  ?   ?       ?      ? 
1 1 1   -9    3   44 o   21.620   0.7170  471.910   31.005  471.910   31.005   0.0000   0.0000   21.620   0.7170  ?   ?       ?      ? 
1 1 1   -9    3   45 o   22.959   0.6135  542.979   26.753  514.091   44.904  558.875   33.310   22.414   1.0017   23.504   0.7086 -1.090080 1.227016 
1 1 1   -9    3   46 o   13.734   0.6573  190.514   17.436  202.176   29.013  183.920   21.814   14.023   1.0345   13.446   0.8112 0.5770206 1.314599 
1 1 1   -9    3   47 o   23.025   0.6132  545.010   26.947  534.696   45.186  550.703   33.570   22.773   0.9921   23.277   0.7211 -0.5039749 1.226454 
1 1 1   -9    3   48 o   7.3735   0.8930   61.052   12.206   93.011   17.468   30.558   17.062   9.5028   0.9191   5.2441   1.5313 4.258732 1.785910 
1 1 1   -9    3   49 o   13.815   0.5635  196.175   15.539  182.483   21.981  209.851   21.969   13.319   0.8252   14.310   0.7676 -0.9907284 1.126980 
1 1 1   -9    3   50 o   6.4290   0.9409   40.657   12.810   87.657   20.956   12.615   16.187   9.0363   1.1595   3.8217   1.4820 5.214521 1.881742 
1 1 1   -9    3   51 o   5.3290   0.9497   35.605   12.254   3.9409   20.520   53.156   15.277   3.6156   1.5593   7.0424   1.0847 -3.426756 1.899455 
1 1 1   -9    3   52 o   4.5609   1.1038   24.680   12.351   17.932   19.666   29.075   15.871   4.1980   1.6320   4.9238   1.4867 -0.7258077 2.207653 
1 1 1   -9    3   53 o   4.1105   1.0214   18.643   12.728 -15.5997   24.153   31.808   14.976   3.1138   1.4718   5.1071   1.4166 -1.993279 2.042791 
1 1 1   -9    4    1 o   26.251   0.4820  690.184   25.305  694.066   35.620  686.229   35.955   26.326   0.6765   26.176   0.6868 0.1496258 0.9640315 
1 1 1   -9    4    2 o   37.907   0.5562  1439.63   42.162  1419.30   59.363  1460.33   59.894   37.636   0.7886   38.177   0.7844 -0.5404472 1.112330 
1 1 1   -9    4    3 o   39.420   0.5634  1557.62   44.398  1604.69   62.704  1510.31   62.872   40.018   0.7834   38.821   0.8098 1.197308 1.126715 
1 1 1   -9    4    4 o   27.638   0.4735  765.022   26.169  754.164   36.969  775.926   37.047   27.441   0.6736   27.834   0.6655 -0.3936005 0.9469020 
1 1 1   -9    4    5 o   23.291   0.4432  543.372   20.636  559.826   29.150  526.844   29.217   23.645   0.6164   22.937   0.6369 0.7081337 0.8863570 
1 1 1   -9    4    6 o   10.743   0.4127  115.680   8.8351  103.331   12.388  128.463   12.604   10.158   0.6098   11.328   0.5563 -1.169442 0.8254314 
1 1 1   -9    4    7 o   47.972   0.6178  2308.09   59.272  2301.93   83.690  2314.29   83.957   47.908   0.8734   48.036   0.8739 -0.1284027 1.235555 
1 1 1   -9    4    8 o   71.787   0.8415  5181.50  120.812  5105.98  170.694  5257.30  171.015   71.260   1.1977   72.314   1.1825 -1.053253 1.683041 
1 1 1   -9    4    9 o   56.665   0.6908  3221.96   78.285  3225.16  110.488  3218.72  110.939   56.693   0.9744   56.636   0.9794 0.5762863E-01 1.381572 
1 1 1   -9    4   10 o   37.829   0.5212  1434.07   39.405  1364.85   55.541  1504.23   55.915   36.909   0.7524   38.750   0.7215 -1.841721 1.042430 
1 1 1   -9    4   11 o   66.072   0.7783  4383.53  102.850  4379.60  145.263  4387.49  145.642   66.043   1.0998   66.102   1.1016 -0.5899811E-01 1.556633 
1 1 1   -9    4   12 o   51.939   0.6424  2705.01   66.723  2732.85   94.200  2676.98   94.523   52.208   0.9022   51.670   0.9147 0.5382767 1.284722 
1 1 1   -9    4   13 o   53.344   0.6553  2852.21   69.905  2893.62   98.728  2810.57   98.995   53.733   0.9187   52.954   0.9347 0.7788162 1.310604 
1 1 1   -9    4   14 o   47.854   0.6041  2293.50   57.817  2276.11   81.626  2311.02   81.906   47.672   0.8561   48.036   0.8525 -0.3645134 1.208217 
1 1 1   -9    4   15 o   29.717   0.4568  883.780   27.146  885.117   38.272  882.426   38.509   29.740   0.6434   29.694   0.6484 0.4542732E-01 0.9135010 
1 1 1   -9    4   16 o   25.358   0.5183  634.996   25.002  671.269   43.089  616.585   30.698   25.894   0.8320   24.823   0.6183 1.070555 1.036649 
1 1 1   -9    4   17 o   33.276   0.6024  1118.27   37.649  1079.78   65.130  1137.58   46.138   32.835   0.9918   33.716   0.6842 -0.8807182 1.204893 
1 1 1   -9    4   18 o   45.149   0.7183  2043.39   61.075  2035.97  105.927  2047.09   74.752   45.076   1.1750   45.222   0.8265 -0.1460190 1.436549 
1 1 1   -9    4   19 o   76.722   1.0826  5892.48  156.693  5947.87  271.654  5864.85  191.820   76.949   1.7652   76.495   1.2538 0.4535522 2.165138 
1 1 1   -9    4   20 o   74.049   1.2159  5494.73  180.067  5494.73  180.067   0.0000   0.0000   74.049   1.2159  ?   ?       ?      ? 
1 1 1   -9    4   21 o   15.986   0.5934  255.698   18.971  255.698   18.971   0.0000   0.0000   15.986   0.5934  ?   ?       ?      ? 
1 1 1   -9    4   22 o   82.558   1.3390  6837.28  221.087  6837.28  221.087   0.0000   0.0000   82.558   1.3390  ?   ?       ?      ? 
1 1 1   -9    4   23 o   37.947   0.7561  1441.44   57.387  1441.44   57.387   0.0000   0.0000   37.947   0.7561  ?   ?       ?      ? 
1 1 1   -9    4   24 o   43.443   0.7112  1897.68   58.321  1871.81  100.431  1910.84   71.637   43.203   1.1623   43.683   0.8200 -0.4790306 1.422432 
1 1 1   -9    4   25 o   13.436   0.6040  190.180   15.066  153.217   25.220  210.689   18.786   12.364   1.0199   14.508   0.6474 -2.144623 1.208077 
1 1 1   -9    4   26 o   28.055   0.5892  799.735   31.104  754.646   53.266  823.063   38.314   27.438   0.9707   28.673   0.6681 -1.234823 1.178378 
1 1 1   -9    4   27 o   39.645   0.5553  1575.58   43.964  1475.44   62.041  1676.58   62.309   38.377   0.8083   40.913   0.7615 -2.536545 1.110508 
1 1 1   -9    4   28 o   15.013   0.4699  225.150   14.090  212.873   19.333  239.058   20.577   14.578   0.6631   15.448   0.6660 -0.8705072 0.9397842 
1 1 1   -9    4   29 o   40.048   0.5608  1608.12   44.917  1604.33   63.541  1611.90   63.504   40.001   0.7942   40.095   0.7919 -0.9457397E-01 1.121588 
1 1 1   -9    4   30 o   26.903   0.4799  725.622   25.815  707.917   36.581  743.187   36.435   26.575   0.6883   27.230   0.6690 -0.6557560 0.9598344 
1 1 1   -9    4   31 o   10.903   0.5553  119.317   12.104  123.230   17.167  115.448   17.068   11.081   0.7746   10.724   0.7958 0.3566484 1.110521 
1 1 1   -9    4   32 o   32.775   0.5139  1078.03   33.687  1075.13   47.761  1080.89   47.521   32.731   0.7296   32.819   0.7240 -0.8847427E-01 1.027845 
1 1 1   -9    4   33 o   16.636   0.4801  277.988   15.940  298.045   22.524  257.865   22.562   17.239   0.6533   16.032   0.7037 1.207720 0.9601598 
1 1 1   -9    4   34 o   11.798   0.5480  140.879   12.758  113.713   17.932  168.718   18.153   10.633   0.8432   12.963   0.7002 -2.330414 1.096040 
1 1 1   -9    4   35 o   38.999   0.5633  1528.44   43.932  1538.13   62.156  1518.76   62.102   39.123   0.7944   38.875   0.7987 0.2481422 1.126505 
1 1 1   -9    4   36 o   16.315   0.4920  267.611   16.040  259.556   22.892  275.379   22.483   16.072   0.7122   16.558   0.6789 -0.4863033 0.9839348 
1 1 1   -9    4   37 o   7.0104   0.7708   49.751   10.806   49.768   15.185   49.733   15.380   7.0122   1.0828   7.0086   1.0972 0.3594875E-02 1.541538 
1 1 1   -9    4   38 o   20.711   0.4858  431.225   20.114  414.117   28.348  448.569   28.543   20.296   0.6984   21.127   0.6755 -0.8310070 0.9716349 
1 1 1   -9    4   39 o   19.870   0.4906  396.928   19.493  407.251   27.763  386.890   27.377   20.126   0.6897   19.615   0.6979 0.5108185 0.9811981 
1 1 1   -9    4   40 o   4.3070   1.1102   9.3596   12.379   30.698   22.145  -0.3394   14.930   5.4902   1.7716   3.1238   1.3383 2.366361 2.220321 
1 1 1   -9    4   41 o   19.797   0.6442  399.050   23.311  389.223   42.431  403.298   27.898   19.576   1.0837   20.018   0.6968 -0.4415874 1.288444 
1 1 1   -9    4   42 o   11.381   0.8503  130.963   19.354  130.963   19.354   0.0000   0.0000   11.381   0.8503  ?   ?       ?      ? 
1 1 1   -9    4   43 o   15.241   1.0160  236.325   30.969  236.325   30.969   0.0000   0.0000   15.241   1.0160  ?   ?       ?      ? 
1 1 1   -9    4   44 o   36.480   0.8032  1347.26   58.604  1347.26   58.604   0.0000   0.0000   36.480   0.8032  ?   ?       ?      ? 
1 1 1   -9    4   45 o   8.0805   0.9683   71.823   14.412   59.986   23.497   78.962   18.248   7.3865   1.6338   8.7745   1.0398 -1.387957 1.936661 
1 1 1   -9    4   46 o   18.364   0.6143  344.003   21.600  344.296   36.163  343.840   26.931   18.317   0.9871   18.411   0.7314 -0.9393692E-01 1.228552 
1 1 1   -9    4   47 o   4.5847   1.0724   15.102   12.346   40.337   20.534   0.8131   15.451   5.9928   1.6575   3.1766   1.3613 2.816140 2.144809 
1 1 1   -9    4   48 o   26.834   0.6177  730.746   31.828  772.871   53.628  707.840   39.546   27.329   0.9812   26.338   0.7507 0.9908085 1.235415 
1 1 1   -9    4   49 o   7.9353   0.8844   65.115   13.652   76.336   22.660   58.721   17.105   8.4155   1.3463   7.4550   1.1472 0.9604611 1.768807 
1 1 1   -9    4   50 o   5.8877   1.0836   42.076   13.015   31.790   20.977   48.514   16.596   5.2080   1.7269   6.5675   1.3094 -1.359426 2.167197 
1 1 1   -9    4   51 o   4.5112   0.9779   22.051   10.791   7.1992   15.466   36.137   15.062   3.4232   1.4069   5.5993   1.3588 -2.176092 1.955892 
1 1 1   -9    4   52 o   4.9258   1.0944   29.284   11.960   30.358   18.001   28.436   16.004   4.9869   1.5961   4.8647   1.4978 0.1222277 2.188789 
1 1 1   -9    4   53 o   5.2100   1.1383   29.519   12.892   54.359   22.764   17.791   15.642   6.4265   1.7319   3.9935   1.4776 2.432985 2.276590 
1 1 1   -9    5    1 o   17.534   0.4473  307.870   15.682  299.723   22.078  316.165   22.279   17.300   0.6381   17.768   0.6269 -0.4686394 0.8945261 
1 1 1   -9    5    2 o   23.785   0.4639  566.569   22.062  550.814   31.060  582.610   31.341   23.451   0.6622   24.119   0.6497 -0.6680698 0.9277375 
1 1 1   -9    5    3 o   30.490   0.4984  931.243   30.391  923.716   42.781  938.911   43.181   30.365   0.7044   30.614   0.7053 -0.2486572 0.9968057 
1 1 1   -9    5    4 o   13.021   0.4239  169.775   11.039  171.926   15.585  167.610   15.638   13.103   0.5947   12.938   0.6044 0.1657791 0.8478953 
1 1 1   -9    5    5 o   18.674   0.4254  349.491   15.859  324.146   22.343  375.224   22.514   17.991   0.6210   19.358   0.5815 -1.367403 0.8507257 
1 1 1   -9    5    6 o   12.690   0.4072  161.181   10.330  154.412   14.467  168.223   14.755   12.418   0.5825   12.962   0.5692 -0.5438423 0.8143984 
1 1 1   -9    5    7 o   33.816   0.5009  1145.69   33.876  1124.33   47.760  1167.31   48.058   33.499   0.7129   34.134   0.7040 -0.6351280 1.001868 
1 1 1   -9    5    8 o   76.634   0.8892  5906.17  136.282  5858.67  192.497  5953.90  192.966   76.324   1.2611   76.944   1.2539 -0.6202698 1.778376 
1 1 1   -9    5    9 o   33.981   0.4937  1156.58   33.555  1150.36   47.240  1162.92   47.670   33.889   0.6970   34.073   0.6995 -0.1842384 0.9874823 
1 1 1   -9    5   10 o   35.920   0.5063  1292.50   36.375  1293.45   51.249  1291.54   51.637   35.934   0.7131   35.907   0.7190 0.2713013E-01 1.012686 
1 1 1   -9    5   11 o   42.853   0.5615  1840.15   48.118  1807.63   67.800  1873.14   68.300   42.471   0.7982   43.235   0.7899 -0.7636375 1.122940 
1 1 1   -9    5   12 o   40.987   0.5446  1682.74   44.645  1687.91   62.948  1677.51   63.328   41.050   0.7667   40.923   0.7737 0.1273003 1.089283 
1 1 1   -9    5   13 o   43.675   0.5672  1910.29   49.537  1877.29   69.883  1943.61   70.230   43.296   0.8070   44.055   0.7971 -0.7589340 1.134305 
1 1 1   -9    5   14 o   13.739   0.3926  188.864   10.772  175.626   15.100  202.579   15.370   13.248   0.5699   14.229   0.5401 -0.9807806 0.7851648 
1 1 1   -9    5   15 o   12.117   0.4073  147.197   9.8442  159.310   13.902  135.013   13.942   12.618   0.5508   11.616   0.6001 1.002617 0.8146097 
1 1 1   -9    5   16 o   30.311   0.5716  927.933   32.610  895.252   56.149  944.567   40.059   29.899   0.9390   30.723   0.6519 -0.8238983 1.143104 
1 1 1   -9    5   17 o   52.892   0.8007  2804.81   79.858  2796.85  138.176  2808.80   97.856   52.819   1.3080   52.965   0.9238 -0.1461792 1.601347 
1 1 1   -9    5   18 o   35.624   0.6168  1265.20   41.519  1286.72   71.904  1254.44   50.853   35.844   1.0030   35.405   0.7182 0.4396744 1.233604 
1 1 1   -9    5   19 o   17.327   0.5080  305.055   16.524  286.741   28.395  314.432   20.319   16.925   0.8389   17.728   0.5731 -0.8030643 1.015914 
1 1 1   -9    5   20 o   27.841   0.6479  775.593   36.075  775.593   36.075   0.0000   0.0000   27.841   0.6479  ?   ?       ?      ? 
1 1 1   -9    5   21 o   40.603   0.7815  1650.33   63.464  1650.33   63.464   0.0000   0.0000   40.603   0.7815  ?   ?       ?      ? 
1 1 1   -9    5   22 o   91.344   1.4669  8375.05  267.984  8375.05  267.984   0.0000   0.0000   91.344   1.4669  ?   ?       ?      ? 
1 1 1   -9    5   23 f   44.368   0.7303  1981.80   60.746  1999.75   74.162  1945.19  105.892   44.691   0.8297   44.046   1.2020 0.6441956 1.460607 
1 1 1   -9    5   24 o   35.132   0.6195  1218.82   41.388  1292.12   71.407  1181.73   50.790   35.908   0.9943   34.356   0.7392 1.551716 1.238961 
1 1 1   -9    5   25 o   18.087   0.5477  323.725   18.920  340.564   32.285  314.917   23.349   18.438   0.8755   17.737   0.6582 0.7009907 1.095329 
1 1 1   -9    5   26 o   26.469   0.5731  710.086   28.670  676.025   48.786  728.054   35.434   25.971   0.9392   26.968   0.6570 -0.9964714 1.146206 
1 1 1   -9    5   27 o   3.4937   0.9193   9.2991   8.5237   9.0390   11.299   9.6425   12.985   3.3999   1.2562   3.5874   1.3425 -0.1875618 1.838549 
1 1 1   -9    5   28 o   48.607   0.6325  2372.46   61.383  2210.57   86.720  2535.02   86.897   46.938   0.9238   50.276   0.8642 -3.337166 1.264985 
1 1 1   -9    5   29 o   21.889   0.4628  480.422   20.217  440.786   28.429  520.972   28.755   20.974   0.6777   22.805   0.6305 -1.831160 0.9256406 
1 1 1   -9    5   30 o   24.777   0.4733  615.680   23.432  650.187   33.228  581.547   33.048   25.470   0.6523   24.085   0.6861 1.384808 0.9466866 
1 1 1   -9    5   31 o   36.957   0.5408  1370.94   39.970  1345.94   56.610  1395.80   56.444   36.620   0.7729   37.295   0.7567 -0.6749077 1.081694 
1 1 1   -9    5   32 o   8.4904   0.6373   72.504   10.808   67.879   15.202   77.233   15.370   8.2152   0.9252   8.7656   0.8767 -0.5503473 1.274639 
1 1 1   -9    5   33 o   12.844   0.5131  165.684   13.170  172.090   18.545  159.167   18.706   13.096   0.7081   12.592   0.7428 0.5034781 1.026187 
1 1 1   -9    5   34 o   33.184   0.5225  1106.20   34.678  1102.98   49.041  1109.41   49.043   33.135   0.7400   33.232   0.7379 -0.9690475E-01 1.045031 
1 1 1   -9    5   35 o   23.504   0.4803  554.631   22.569  535.806   31.975  573.319   31.859   23.105   0.6920   23.903   0.6664 -0.7983189 0.9606886 
1 1 1   -9    5   36 o   21.635   0.4806  470.565   20.778  449.429   29.456  491.495   29.312   21.149   0.6964   22.121   0.6625 -0.9726620 0.9612114 
1 1 1   -9    5   37 o   11.659   0.5624  136.829   13.113  138.799   18.615  134.889   18.474   11.742   0.7927   11.575   0.7980 0.1670866 1.124741 
1 1 1   -9    5   38 o   4.7122   0.9737   22.124   10.435   34.143   14.851   10.402   14.666   5.6770   1.3311   3.7474   1.4214 1.929597 1.947363 
1 1 1   -9    5   39 o   13.712   0.6808  186.193   17.244  200.099   31.554  180.271   20.591   14.044   1.1234   13.381   0.7694 0.6627455 1.361674 
1 1 1   -9    5   40 o   21.043   0.6238  448.496   24.292  443.734   43.437  450.663   29.302   20.922   1.0381   21.164   0.6922 -0.2422638 1.247700 
1 1 1   -9    5   41 o   11.988   0.7379  140.354   16.228  159.671   30.416  132.667   19.188   12.512   1.2155   11.464   0.8369 1.047661 1.475746 
1 1 1   -9    5   42 o   12.489   0.6831  162.425   16.340  175.392   20.868  141.876   26.270   13.179   0.7917   11.798   1.1133 1.381553 1.366124 
1 1 1   -9    5   43 o   14.845   0.9908  224.097   29.418  224.097   29.418   0.0000   0.0000   14.845   0.9908  ?   ?       ?      ? 
1 1 1   -9    5   44 o   18.391   0.9820  344.708   36.121  344.708   36.121   0.0000   0.0000   18.391   0.9820  ?   ?       ?      ? 
1 1 1   -9    5   45 o   6.2187   1.1902   45.542   16.478   61.878   20.794   17.962   27.019   7.5744   1.4249   4.8630   1.9067 2.711398 2.380305 
1 1 1   -9    5   46 o   10.436   0.7532  109.369   15.338  125.752   25.190   99.716   19.335   11.017   1.1433   9.8555   0.9809 1.160990 1.506449 
1 1 1   -9    5   47 o   22.621   0.6095  524.108   26.294  523.307   44.358  524.542   32.649   22.527   0.9846   22.715   0.7187 -0.1879253 1.218961 
1 1 1   -9    5   48 o   11.041   0.6232  125.576   13.711  138.791   19.511  112.680   19.273   11.630   0.8388   10.452   0.9220 1.178606 1.246448 
1 1 1   -9    5   49 o   4.9521   1.0356   27.152   11.328   18.463   15.900   36.109   16.142   4.2505   1.5007   5.6538   1.4274 -1.403283 2.071108 
1 1 1   -9    5   50 o   10.036   0.6535  105.666   13.110  102.775   18.664  108.482   18.418   9.8908   0.9435   10.182   0.9045 -0.2907505 1.307007 
1 1 1   -9    5   51 f   4.7921   1.0068   26.413   10.888   16.117   15.552   36.310   15.247   3.9855   1.4736   5.5988   1.3723 -1.613330 2.013602 
1 1 1   -9    5   52 o   5.8072   0.9611   39.274   11.864   59.295   17.157   20.926   16.424   7.3242   1.1713   4.2901   1.5241 3.034053 1.922201 
1 1 1   -9    5   53 o   5.3232   1.1830   32.313   12.991   51.819   24.618   24.784   15.294   6.1416   1.8510   4.5048   1.4736 1.636735 2.365991 
1 1 1   -9    6    1 f   40.652   0.5819  1656.88   47.308  1639.03   66.720  1674.94   67.089   40.432   0.8251   40.873   0.8207 -0.4411240 1.163758 
1 1 1   -9    6    2 o   28.565   0.4924  817.453   28.128  795.630   39.607  839.660   39.953   28.180   0.7027   28.950   0.6900 -0.7702332 0.9848763 
1 1 1   -9    6    3 o   27.531   0.4805  759.355   26.440  724.683   37.206  794.727   37.580   26.895   0.6917   28.167   0.6671 -1.271620 0.9609608 
1 1 1   -9    6    4 o   2.7112   0.6955   6.0396   4.8648   6.2173   6.7817   5.8512   6.9823   2.7204   0.9780   2.7019   0.9892 0.1853776E-01 1.391079 
1 1 1   -9    6    5 o   47.149   0.6196  2229.52   58.428  2221.27   82.514  2237.82   82.747   47.061   0.8767   47.237   0.8759 -0.1752014 1.239233 
1 1 1   -9    6    6 o   18.559   0.4175  345.305   15.475  364.215   21.789  326.057   21.982   19.073   0.5712   18.045   0.6091 1.028221 0.8350240 
1 1 1   -9    6    7 o   28.870   0.4653  834.887   26.860  848.104   37.841  821.466   38.132   29.101   0.6502   28.639   0.6657 0.4616756 0.9305558 
1 1 1   -9    6    8 o   31.466   0.4801  991.702   30.208  998.783   42.552  984.507   42.892   31.579   0.6737   31.352   0.6840 0.2272301 0.9601074 
1 1 1   -9    6    9 o   21.903   0.4144  480.357   18.149  483.117   25.420  477.487   25.921   21.967   0.5786   21.838   0.5935 0.1290264 0.8288401 
1 1 1   -9    6   10 o   22.501   0.4146  506.943   18.652  510.259   26.138  503.503   26.625   22.576   0.5789   22.426   0.5936 0.1506023 0.8291468 
1 1 1   -9    6   11 o   22.137   0.4121  490.596   18.240  494.354   25.546  486.687   26.051   22.223   0.5748   22.050   0.5907 0.1736031 0.8241996 
1 1 1   -9    6   12 o   17.488   0.3923  305.940   13.719  300.416   19.195  311.710   19.616   17.326   0.5539   17.649   0.5557 -0.3226337 0.7846559 
1 1 1   -9    6   13 o   21.253   0.4060  451.907   17.255  445.708   24.196  458.322   24.614   21.105   0.5732   21.401   0.5750 -0.2965069 0.8119518 
1 1 1   -9    6   14 o   13.157   0.3966  173.558   10.413  184.907   14.615  161.858   14.839   13.595   0.5375   12.718   0.5834 0.8760557 0.7932454 
1 1 1   -9    6   15 o   46.391   0.7303  2170.89   63.799  2111.28  109.973  2201.13   78.326   45.893   1.1981   46.889   0.8352 -0.9954605 1.460529 
1 1 1   -9    6   16 o   42.842   0.6856  1835.05   55.545  1847.33   95.782  1828.83   68.180   42.940   1.1153   42.744   0.7975 0.1958008 1.371113 
1 1 1   -9    6   17 o   25.034   0.5373  631.539   25.333  614.332   43.666  640.269   31.102   24.772   0.8814   25.297   0.6148 -0.5249043 1.074593 
1 1 1   -9    6   18 o   30.203   0.5792  922.741   32.877  884.588   56.690  942.076   40.357   29.722   0.9537   30.684   0.6576 -0.9612198 1.158423 
1 1 1   -9    6   19 o   41.430   0.6769  1721.14   52.982  1726.23   65.073  1711.11   91.257   41.530   0.7834   41.330   1.1040 0.1999092 1.353739 
1 1 1   -9    6   20 o   30.241   0.5675  908.184   32.632  892.441   40.156  938.791   55.992   29.863   0.6723   30.619   0.9143 -0.7563057 1.134917 
1 1 1   -9    6   21 o   28.998   0.6590  841.510   38.221  841.510   38.221   0.0000   0.0000   28.998   0.6590  ?   ?       ?      ? 
1 1 1   -9    6   22 o   21.818   0.6239  476.359   27.224  476.359   27.224   0.0000   0.0000   21.818   0.6239  ?   ?       ?      ? 
1 1 1   -9    6   23 o   71.295   1.0310  5110.70  138.227  5122.73  168.975  5086.35  240.324   71.474   1.1821   71.117   1.6896 0.3571243 2.062086 
1 1 1   -9    6   24 o   28.815   0.5916  844.736   31.915  793.365   55.119  870.645   39.144   28.137   0.9795   29.492   0.6636 -1.355268 1.183105 
1 1 1   -9    6   25 o   14.397   0.5752  206.875   15.750  209.974   26.896  205.258   19.429   14.475   0.9290   14.319   0.6785 0.1564045 1.150405 
1 1 1   -9    6   26 o   42.694   0.7011  1827.38   56.708  1827.86   97.256  1827.13   69.802   42.681   1.1393   42.708   0.8172 -0.2658463E-01 1.402112 
1 1 1   -9    6   27 o   50.020   0.7846  2519.35   74.121  2492.04  127.539  2533.27   91.081   49.779   1.2810   50.260   0.9061 -0.4810753 1.569108 
1 1 1   -9    6   28 o   12.713   0.4869  162.129   12.359  166.131   17.119  157.773   17.860   12.878   0.6647   12.548   0.7117 0.3297768 0.9738048 
1 1 1   -9    6   29 o   9.4384   0.5823   89.420   10.985   91.910   15.423   86.857   15.649   9.5724   0.8056   9.3043   0.8409 0.2681303 1.164538 
1 1 1   -9    6   30 o   28.864   0.4883  835.396   28.188  851.512   39.928  819.385   39.799   29.142   0.6851   28.586   0.6961 0.5562630 0.9766829 
1 1 1   -9    6   31 o   42.884   0.5861  1847.25   50.261  1826.22   71.219  1868.11   70.942   42.639   0.8351   43.129   0.8224 -0.4891777 1.172122 
1 1 1   -9    6   32 o   8.3227   0.6439   69.553   10.680   77.979   15.418   61.783   14.807   8.8083   0.8752   7.8371   0.9447 0.9711494 1.287804 
1 1 1   -9    6   33 o   32.110   0.5126  1035.29   32.910  1009.72   46.629  1060.67   46.455   31.713   0.7352   32.507   0.7145 -0.7938938 1.025204 
1 1 1   -9    6   34 o   18.341   0.4742  337.701   17.392  346.074   24.613  329.352   24.579   18.569   0.6628   18.113   0.6785 0.4557571 0.9484816 
1 1 1   -9    6   35 f   21.685   0.4757  472.065   20.624  457.992   29.170  486.131   29.163   21.360   0.6828   22.009   0.6625 -0.6488266 0.9513944 
1 1 1   -9    6   36 o   10.004   0.5958  100.995   11.896   96.544   17.125  105.146   16.536   9.7879   0.8748   10.220   0.8090 -0.4324493 1.191521 
1 1 1   -9    6   37 f   30.560   0.5154  939.473   31.490  916.128   44.644  962.589   44.424   30.179   0.7397   30.940   0.7179 -0.7610474 1.030766 
1 1 1   -9    6   38 o   38.822   0.5686  1518.04   44.151  1519.71   62.511  1516.37   62.368   38.843   0.8047   38.801   0.8037 0.4233932E-01 1.137278 
1 1 1   -9    6   39 o   15.284   0.6388  224.253   18.275  268.786   33.338  205.122   21.850   16.296   1.0229   14.273   0.7654 2.022132 1.277586 
1 1 1   -9    6   40 o   22.862   0.6883  525.893   31.473   0.0000   0.0000  525.893   31.473  ?   ?    22.862   0.6883      ?      ? 
1 1 1   -9    6   41 o   14.937   0.7529  224.863   22.492   0.0000   0.0000  224.863   22.492  ?   ?    14.937   0.7529      ?      ? 
1 1 1   -9    6   42 o   11.422   0.7983  133.070   18.219  140.795   25.945  125.556   25.589   11.753   1.1037   11.090   1.1537 0.6639347 1.596639 
1 1 1   -9    6   43 o   8.6093   1.2925   76.303   22.256   76.303   22.256   0.0000   0.0000   8.6093   1.2925  ?   ?       ?      ? 
1 1 1   -9    6   44 o   23.808   0.7245  576.160   34.377  543.314   46.313  616.465   51.303   23.067   1.0039   24.549   1.0449 -1.482685 1.448986 
1 1 1   -9    6   45 o   13.530   0.7266  182.394   17.925  174.900   21.167  201.396   33.705   13.120   0.8067   13.941   1.2088 -0.8215513 1.453285 
1 1 1   -9    6   46 o   12.893   0.6794  171.243   16.728  168.693   28.038  172.653   20.844   12.767   1.0980   13.019   0.8005 -0.2523642 1.358868 
1 1 1   -9    6   47 o   11.958   0.6911  145.419   15.830  154.724   26.844  140.458   19.602   12.198   1.1003   11.717   0.8364 0.4808550 1.382143 
1 1 1   -9    6   48 o   8.8631   0.8351   83.632   14.101   79.469   23.444   85.993   17.651   8.6149   1.3607   9.1113   0.9687 -0.4963932 1.670258 
1 1 1   -9    6   49 o   7.8199   0.8155   66.856   12.055   50.134   17.211   82.964   16.891   6.7153   1.3285   8.9244   0.9463 -2.209058 1.631080 
1 1 1   -9    6   50 o   8.2619   0.7384   72.542   12.195   75.223   17.304   69.897   17.190   8.4213   1.0274   8.1025   1.0608 0.3188677 1.476739 
1 1 1   -9    6   51 o   4.0532   1.0349   17.315   10.809   19.846   15.136   14.681   15.441   4.2340   1.4663   3.8724   1.4609 0.3616676 2.069854 
1 1 1   -9    6   52 o   8.6940   1.0212  100.668   14.649   59.987   25.984  119.624   17.737   6.7370   1.8650   10.651   0.8326 -3.914174 2.042383 
1 1 1   -9    7    1 o   27.956   0.4949  783.562   27.626  729.387   38.952  838.396   39.188   26.981   0.7218   28.931   0.6773 -1.949356 0.9898168 
1 1 1   -9    7    2 o   23.056   0.4645  532.963   21.390  562.228   30.179  503.421   30.322   23.694   0.6369   22.418   0.6763 1.275486 0.9289556 
1 1 1   -9    7    3 o   46.813   0.6228  2197.59   58.306  2164.92   82.198  2230.67   82.718   46.463   0.8846   47.164   0.8769 -0.7013588 1.245568 
1 1 1   -9    7    4 o   26.885   0.4728  723.953   25.420  722.502   35.813  725.425   36.086   26.858   0.6667   26.912   0.6704 -0.5403519E-01 0.9455053 
1 1 1   -9    7    5 o   40.205   0.5607  1620.19   45.080  1650.01   63.667  1590.21   63.840   40.577   0.7845   39.833   0.8013 0.7439728 1.121432 
1 1 1   -9    7    6 o   25.479   0.4519  650.627   23.002  680.018   32.401  620.761   32.661   26.060   0.6217   24.897   0.6559 1.163157 0.9037009 
1 1 1   -9    7    7 o   14.326   0.4058  205.363   11.624  199.663   16.262  211.318   16.622   14.122   0.5758   14.529   0.5720 -0.4064522 0.8116174 
1 1 1   -9    7    8 o   42.682   0.5685  1825.83   48.526  1829.59   68.373  1822.01   68.883   42.727   0.8001   42.638   0.8078 0.8955002E-01 1.136956 
1 1 1   -9    7    9 f   45.055   0.5856  2034.33   52.771  2012.84   74.270  2056.25   74.994   44.815   0.8286   45.296   0.8278 -0.4807777 1.171293 
1 1 1   -9    7   10 o   11.438   0.3968  131.459   9.0418  141.201   12.587  121.073   12.997   11.878   0.5299   10.998   0.5909 0.8802176 0.7936425 
1 1 1   -9    7   11 o   24.973   0.4290  624.753   21.409  645.485   29.988  603.203   30.573   25.396   0.5904   24.549   0.6227 0.8469791 0.8580949 
1 1 1   -9    7   12 o   42.250   0.5560  1787.24   46.978  1779.82   66.127  1794.81   66.752   42.162   0.7842   42.339   0.7883 -0.1768761 1.111937 
1 1 1   -9    7   13 o   34.689   0.4938  1204.65   34.248  1222.96   48.152  1185.91   48.720   34.956   0.6888   34.422   0.7077 0.5344162 0.9875318 
1 1 1   -9    7   14 o   77.902   0.8938  6085.33  139.253  6020.87  196.684  6150.12  197.184   77.488   1.2691   78.317   1.2589 -0.8290253 1.787590 
1 1 1   -9    7   15 o   62.940   0.9219  3997.53  109.215  3895.49  188.536  4049.06  133.985   62.303   1.5131   63.577   1.0537 -1.274590 1.843828 
1 1 1   -9    7   16 o   59.589   0.8746  3557.20   98.425  3563.59  169.996  3553.98  120.716   59.607   1.4260   59.570   1.0132 0.3661346E-01 1.749289 
1 1 1   -9    7   17 o   34.687   0.6095  1201.89   40.002  1212.63   68.952  1196.44   49.111   34.798   0.9907   34.577   0.7102 0.2210617 1.218986 
1 1 1   -9    7   18 o   27.137   0.5483  738.159   28.103  733.656   48.436  740.445   34.505   27.071   0.8946   27.203   0.6342 -0.1325397 1.096597 
1 1 1   -9    7   19 o   23.381   0.5129  535.757   22.954  509.968   28.280  585.548   39.295   22.576   0.6263   24.186   0.8124 -1.610298 1.025772 
1 1 1   -9    7   20 f   30.767   0.5837  952.654   33.943  963.023   41.791  932.553   58.188   31.021   0.6736   30.514   0.9535 0.5064430 1.167392 
1 1 1   -9    7   21 o   48.531   0.8788  2358.39   85.300  2358.39   85.300   0.0000   0.0000   48.531   0.8788  ?   ?       ?      ? 
1 1 1   -9    7   22 o   46.913   0.7651  2236.62   66.982  2295.32   81.816  2117.31  116.645   47.878   0.8544   45.948   1.2693 1.930298 1.530106 
1 1 1   -9    7   23 o   49.823   0.7819  2491.17   73.165  2495.74   89.310  2481.84  127.583   49.915   0.8946   49.731   1.2827 0.1840553 1.563897 
1 1 1   -9    7   24 o   62.401   0.9164  3873.67  107.944  3804.59  131.803  4014.38  188.112   61.601   1.0698   63.200   1.4882 -1.598907 1.832843 
1 1 1   -9    7   25 o   68.799   0.9917  4744.90  128.996  4794.51  222.673  4719.84  158.257   69.013   1.6133   68.584   1.1537 0.4286118 1.983362 
1 1 1   -9    7   26 o   48.214   0.7603  2331.11   69.350  2335.41  119.326  2328.91   85.220   48.222   1.2373   48.206   0.8839 0.1624680E-01 1.520568 
1 1 1   -9    7   27 o   37.586   0.6504  1406.74   46.427  1450.68   79.812  1384.27   57.079   38.008   1.0499   37.164   0.7679 0.8440704 1.300797 
1 1 1   -9    7   28 o   42.200   0.5769  1785.89   48.691  1769.70   68.781  1802.16   68.939   42.008   0.8187   42.393   0.8131 -0.3843117 1.153838 
1 1 1   -9    7   29 o   13.595   0.4779  185.286   12.991  186.390   18.181  184.133   18.569   13.637   0.6666   13.554   0.6850 0.8366585E-01 0.9558317 
1 1 1   -9    7   30 o   26.349   0.4778  696.156   25.177  696.563   35.689  695.754   35.523   26.357   0.6770   26.342   0.6743 0.1501656E-01 0.9555110 
1 1 1   -9    7   31 o   50.223   0.6499  2536.93   65.270  2488.31   92.406  2585.34   92.207   49.740   0.9289   50.707   0.9092 -0.9665337 1.299817 
1 1 1   -9    7   32 o   26.468   0.4798  702.874   25.383  736.460   36.008  669.702   35.786   27.098   0.6644   25.838   0.6925 1.260614 0.9596831 
1 1 1   -9    7   33 o   26.124   0.4827  684.897   25.218  702.627   35.849  667.527   35.482   26.459   0.6774   25.789   0.6879 0.6708088 0.9654883 
1 1 1   -9    7   34 o   24.158   0.4788  585.800   23.133  581.333   32.860  590.189   32.570   24.066   0.6827   24.250   0.6716 -0.1840935 0.9576522 
1 1 1   -9    7   35 o   22.498   0.4759  508.206   21.412  510.979   30.322  505.448   30.240   22.559   0.6720   22.436   0.6739 0.1226845 0.9517266 
1 1 1   -9    7   36 o   22.892   0.5691  519.718   24.965  554.346   42.404  501.347   30.886   23.447   0.9042   22.336   0.6914 1.110552 1.138276 
1 1 1   -9    7   37 o   37.961   0.6774  1451.64   48.831  1467.73   83.524  1443.28   60.189   38.062   1.0972   37.860   0.7949 0.2015457 1.354890 
1 1 1   -9    7   38 o   11.791   0.7963  140.019   18.779   0.0000   0.0000  140.019   18.779  ?   ?    11.791   0.7963      ?      ? 
1 1 1   -9    7   39 o   25.147   0.7010  636.087   35.255   0.0000   0.0000  636.087   35.255  ?   ?    25.147   0.7010      ?      ? 
1 1 1   -9    7   40 o   27.788   0.7143  777.398   39.696   0.0000   0.0000  777.398   39.696  ?   ?    27.788   0.7143      ?      ? 
1 1 1   -9    7   41 o   8.4311   0.8177   70.468   13.424   64.279   16.856   81.201   22.196   7.9520   1.0598   8.9101   1.2455 -0.9581165 1.635408 
1 1 1   -9    7   42 o   5.8278   1.0274   38.374   12.441   47.879   15.531   21.356   20.783   6.8490   1.1338   4.8066   1.7138 2.042393 2.054888 
1 1 1   -9    7   43 o   19.277   0.7265  375.152   28.009  375.152   28.009   0.0000   0.0000   19.277   0.7265  ?   ?       ?      ? 
1 1 1   -9    7   44 o   3.8931   1.1141   8.5724   13.124   12.173   15.917   0.9252   23.196   3.9120   1.4815   3.8742   1.6642 0.3773928E-01 2.228122 
1 1 1   -9    7   45 o   11.825   0.7738  137.094   16.893  126.794   20.007  162.681   31.533   11.147   0.8974   12.504   1.2609 -1.357486 1.547682 
1 1 1   -9    7   46 o   9.3056   0.7725   88.403   13.948   95.198   23.000   84.452   17.541   9.5492   1.2043   9.0620   0.9678 0.4872637 1.544984 
1 1 1   -9    7   47 f   8.9220   0.9903   99.244   14.883   51.622   24.519  127.028   18.728   6.7061   1.7933   11.138   0.8407 -4.431836 1.980606 
1 1 1   -9    7   48 o   6.3256   1.0731   45.751   13.147   42.053   21.502   47.959   16.615   6.0423   1.7050   6.6089   1.3033 -0.5665865 2.146107 
1 1 1   -9    7   49 o   4.6958   0.9775   22.946   10.863   8.0900   14.978   39.429   15.777   3.4826   1.4016   5.9091   1.3628 -2.426485 1.954971 
1 1 1   -9    7   50 o   14.253   0.5542  210.773   15.761  195.850   22.355  225.523   22.225   13.731   0.8140   14.775   0.7521 -1.043950 1.108322 
1 1 1   -9    7   51 o   11.761   0.8062  157.422   17.024  132.627   30.116  169.066   20.638   10.808   1.3932   12.714   0.8117 -1.905820 1.612410 
1 1 1   -9    7   52 o   3.3743   1.0241   5.0105   12.290  -4.5683   21.732   9.5142   14.901   3.2916   1.4991   3.4569   1.3957 -0.1653197 2.048244 
1 1 1   -9    8    1 o   8.4456   0.4961   71.433   8.3645   77.495   11.966   65.642   11.697   8.7963   0.6802   8.0948   0.7225 0.7014666 0.9922852 
1 1 1   -9    8    2 o   25.668   0.4783  660.094   24.547  673.925   34.533  645.969   34.898   25.941   0.6656   25.396   0.6871 0.5449677 0.9566267 
1 1 1   -9    8    3 o   21.261   0.4468  452.584   18.996  449.357   26.709  455.887   27.023   21.184   0.6304   21.337   0.6332 -0.1532440 0.8935465 
1 1 1   -9    8    4 o   26.579   0.4681  707.513   24.873  682.735   35.041  732.673   35.311   26.109   0.6711   27.049   0.6527 -0.9391384 0.9361399 
1 1 1   -9    8    5 o   27.130   0.4653  737.065   25.245  727.797   35.574  746.469   35.832   26.958   0.6598   27.302   0.6562 -0.3438282 0.9305694 
1 1 1   -9    8    6 o   17.799   0.4145  317.213   14.755  321.730   20.808  312.646   20.925   17.927   0.5804   17.671   0.5920 0.2552986 0.8290657 
1 1 1   -9    8    7 o   39.023   0.5426  1525.71   42.350  1523.76   59.612  1527.71   60.175   38.998   0.7643   39.048   0.7705 -0.4990005E-01 1.085289 
1 1 1   -9    8    8 o   35.936   0.5125  1293.41   36.833  1291.75   51.784  1295.11   52.400   35.913   0.7210   35.959   0.7286 -0.4601288E-01 1.025016 
1 1 1   -9    8    9 o   29.594   0.4615  876.466   27.305  847.458   38.253  906.600   38.989   29.095   0.6574   30.094   0.6478 -0.9985943 0.9229183 
1 1 1   -9    8   10 o   16.573   0.3946  274.941   13.071  277.198   18.205  272.540   18.780   16.644   0.5469   16.503   0.5690 0.1409016 0.7892151 
1 1 1   -9    8   11 o   22.497   0.4146  506.357   18.651  501.952   26.027  511.007   26.741   22.397   0.5810   22.598   0.5917 -0.2008190 0.8292689 
1 1 1   -9    8   12 o   72.798   0.8440  5312.91  122.883  5289.31  173.315  5336.77  174.255   72.635   1.1930   72.960   1.1942 -0.3249588 1.688022 
1 1 1   -9    8   13 o   78.245   0.8980  6139.03  140.525  6110.88  198.363  6167.38  199.103   78.065   1.2705   78.425   1.2694 -0.3602448 1.795977 
1 1 1   -9    8   14 o   44.058   0.7077  1967.05   58.638  1875.82  100.810  2013.69   72.088   43.265   1.1650   44.851   0.8036 -1.586773 1.415323 
1 1 1   -9    8   15 o   53.946   0.8075  2911.47   82.397  2928.94  142.015  2902.59  101.165   54.051   1.3137   53.841   0.9395 0.2104187 1.615070 
1 1 1   -9    8   16 o   80.122   1.1215  6433.17  169.695  6474.58  293.348  6412.34  208.037   80.267   1.8273   79.977   1.3006 0.2899246 2.242913 
1 1 1   -9    8   17 o   59.973   0.8855  3613.28  100.089  3579.18  173.065  3630.42  122.688   59.738   1.4485   60.209   1.0189 -0.4711189 1.770975 
1 1 1   -9    8   18 o   14.208   0.4970  198.852   13.518  191.569   16.694  212.721   23.037   13.837   0.6032   14.578   0.7901 -0.7411861 0.9940708 
1 1 1   -9    8   19 o   13.733   0.5135  189.006   13.455  189.569   16.700  187.965   22.712   13.764   0.6067   13.702   0.8288 0.6193924E-01 1.027077 
1 1 1   -9    8   20 o   16.539   0.5043  271.357   15.940  265.760   19.718  281.916   27.083   16.297   0.6049   16.781   0.8070 -0.4838810 1.008539 
1 1 1   -9    8   21 o   21.251   0.5236  452.383   21.154  453.188   26.143  450.857   36.000   21.281   0.6142   21.220   0.8483 0.6108093E-01 1.047284 
1 1 1   -9    8   22 o   49.070   0.7754  2420.17   71.411  2432.54   87.193  2394.98  124.454   49.282   0.8846   48.859   1.2736 0.4233475 1.550707 
1 1 1   -9    8   23 o   39.885   0.6865  1602.55   51.271  1618.48   62.537  1569.89   89.546   40.204   0.7777   39.566   1.1316 0.6373749 1.373092 
1 1 1   -9    8   24 o   22.342   0.5454  481.426   22.851  449.928   27.452  552.492   41.234   21.201   0.6474   23.483   0.8779 -2.282368 1.090846 
1 1 1   -9    8   25 f   16.659   0.5506  272.832   17.573  295.563   29.975  260.928   21.691   17.175   0.8726   16.144   0.6718 1.031168 1.101284 
1 1 1   -9    8   26 o   51.787   0.7996  2698.06   78.246  2678.88  134.646  2707.85   96.147   51.611   1.3044   51.962   0.9252 -0.3516312 1.599211 
1 1 1   -9    8   27 o   35.504   0.6552  1290.99   43.560  1188.24   74.760  1343.80   53.598   34.390   1.0869   36.619   0.7318 -2.228737 1.310353 
1 1 1   -9    8   28 o   18.846   0.5655  367.882   19.984  320.632   33.650  393.627   24.839   17.870   0.9415   19.822   0.6265 -1.952135 1.130921 
1 1 1   -9    8   29 o   10.868   0.5476  119.085   11.844  108.186   17.026  129.304   16.487   10.382   0.8200   11.355   0.7260 -0.9726791 1.095194 
1 1 1   -9    8   30 o   29.389   0.4930  866.390   28.975  860.943   41.134  871.753   40.820   29.297   0.7020   29.482   0.6923 -0.1845760 0.9859553 
1 1 1   -9    8   31 o   27.336   0.4826  749.669   26.381  739.057   37.413  760.163   37.204   27.142   0.6892   27.529   0.6757 -0.3865166 0.9652021 
1 1 1   -9    8   32 o   23.032   0.5734  539.677   24.960  511.587   42.407  554.565   30.873   22.549   0.9403   23.514   0.6565 -0.9648705 1.146816 
1 1 1   -9    8   33 f   21.206   0.5749  461.404   22.949  423.905   38.958  481.329   28.399   20.512   0.9496   21.901   0.6483 -1.388977 1.149863 
1 1 1   -9    8   34 o   15.016   0.5973  230.767   16.900  214.313   28.719  239.483   20.902   14.585   0.9846   15.448   0.6765 -0.8630819 1.194601 
1 1 1   -9    8   35 o   20.244   0.5698  413.396   21.947  409.265   37.202  415.600   27.180   20.146   0.9233   20.342   0.6681 -0.1958141 1.139683 
1 1 1   -9    8   36 f   12.782   0.6406  167.932   15.432  154.948   26.147  174.872   19.116   12.376   1.0564   13.188   0.7248 -0.8118973 1.281115 
1 1 1   -9    8   37 o   20.318   0.5993  430.378   22.754  373.229   38.479  461.107   28.216   19.213   1.0014   21.422   0.6586 -2.209023 1.198527 
1 1 1   -9    8   38 o   21.330   0.6210  460.225   24.458  455.788   43.921  462.220   29.447   21.219   1.0349   21.441   0.6867 -0.2222786 1.242032 
1 1 1   -9    8   39 o   21.728   0.6215  472.966   25.003  486.266   45.092  467.061   30.045   21.909   1.0291   21.547   0.6972 0.3617363 1.243016 
1 1 1   -9    8   40 o   14.091   0.6896  199.236   17.774  205.699   32.776  196.543   21.155   14.217   1.1527   13.966   0.7574 0.2507153 1.379283 
1 1 1   -9    8   41 o   11.209   0.7092  128.756   15.352  132.414   19.508  122.805   24.884   11.444   0.8524   10.974   1.1337 0.4694710 1.418412 
1 1 1   -9    8   42 o   12.982   0.6515  171.349   16.496  172.933   21.174  168.903   26.314   13.079   0.8094   12.885   1.0211 0.1943712 1.303037 
1 1 1   -9    8   43 o   17.899   0.6022  325.909   20.874  329.437   26.501  320.143   33.883   18.059   0.7337   17.740   0.9550 0.3184872 1.204311 
1 1 1   -9    8   44 o   5.2523   1.1143   15.818   13.413  -0.8968   15.738   60.188   25.641   3.1452   1.3610   7.3594   1.7649 -4.214115 2.228675 
1 1 1   -9    8   45 o   20.113   0.6619  411.113   24.551  406.753   29.442  421.065   44.478   20.026   0.7351   20.200   1.1009 -0.1739044 1.323797 
1 1 1   -9    8   46 o   10.414   0.9516  115.604   19.402  120.190   25.356  109.125   30.136   10.730   1.1815   10.099   1.4920 0.6313295 1.903211 
1 1 1   -9    8   47 o   10.383   0.7712  114.707   15.202  103.911   25.123  120.943   19.094   9.9166   1.2667   10.850   0.8799 -0.9334898 1.542350 
1 1 1   -9    8   48 o   3.1100   0.9622  -1.3712   11.446 -11.3122   19.106   4.1941   14.296   2.9961   1.3798   3.2240   1.3413 -0.2278883 1.924312 
1 1 1   -9    8   49 o   5.1603   0.9952   30.723   11.124   18.429   16.113   41.918   15.376   4.2126   1.5082   6.1080   1.2987 -1.895363 1.990319 
1 1 1   -9    8   50 o   7.0118   0.9784   56.064   12.786   53.993   21.660   57.172   15.840   6.7165   1.6292   7.3071   1.0839 -0.5905886 1.956759 
1 1 1   -9    8   51 o   3.3237   1.0311   2.4476   12.395  -4.9400   23.461   5.3085   14.600   3.4294   1.5603   3.2180   1.3485 0.2113998 2.062240 
1 1 1   -9    8   52 o   8.2724   0.8673   67.887   12.566   99.211   26.395   58.707   14.289   9.1756   1.4383   7.3692   0.9695 1.806389 1.734557 
1 1 1   -9    9    1 o   25.811   0.4811  667.342   24.817  636.669   34.949  698.540   35.246   25.212   0.6931   26.410   0.6673 -1.198195 0.9621031 
1 1 1   -9    9    2 o   16.373   0.4393  268.500   14.381  260.865   20.359  276.103   20.316   16.141   0.6307   16.606   0.6117 -0.4653835 0.8786049 
1 1 1   -9    9    3 o   22.027   0.4484  485.806   19.751  482.509   27.804  489.164   28.062   21.952   0.6333   22.102   0.6348 -0.1508160 0.8967039 
1 1 1   -9    9    4 o   69.887   0.8325  4906.06  116.354  4830.52  164.286  4982.10  164.814   69.346   1.1845   70.429   1.1701 -1.083504 1.664996 
1 1 1   -9    9    5 o   22.885   0.4442  524.293   20.319  501.223   28.541  548.000   28.933   22.374   0.6378   23.396   0.6183 -1.021637 0.8883470 
1 1 1   -9    9    6 o   17.075   0.4131  291.845   14.097  278.246   19.824  305.757   20.050   16.672   0.5945   17.478   0.5736 -0.8054028 0.8261188 
1 1 1   -9    9    7 o   29.478   0.4712  870.000   27.779  874.325   39.029  865.559   39.548   29.553   0.6603   29.403   0.6725 0.1491337 0.9424982 
1 1 1   -9    9    8 o   44.397   0.5832  1973.99   51.759  1897.94   72.783  2051.81   73.620   43.531   0.8360   45.263   0.8132 -1.732109 1.166304 
1 1 1   -9    9    9 o   12.608   0.3991  158.945   10.056  156.223   13.907  161.928   14.557   12.495   0.5565   12.721   0.5722 -0.2258530 0.7981814 
1 1 1   -9    9   10 o   34.521   0.4962  1192.49   34.257  1170.12   48.014  1215.68   48.891   34.191   0.7021   34.851   0.7014 -0.6592789 0.9924725 
1 1 1   -9    9   11 o   65.449   0.7721  4292.32  101.052  4214.66  142.370  4371.17  143.454   64.852   1.0977   66.046   1.0860 -1.194603 1.544106 
1 1 1   -9    9   12 o   23.641   0.4229  560.488   19.948  588.938   27.795  530.271   28.645   24.261   0.5728   23.020   0.6222 1.241215 0.8457029 
1 1 1   -9    9   13 o   97.823   1.0972  9605.06  214.663  9580.55  303.139  9629.71  304.021   97.698   1.5514   97.948   1.5519 -0.2501907 2.194408 
1 1 1   -9    9   14 o   59.253   0.8810  3552.32   98.218  3419.12  169.127  3620.09  120.648   58.384   1.4484   60.123   1.0033 -1.739334 1.761988 
1 1 1   -9    9   15 o   27.154   0.5515  750.303   28.214  700.543   48.064  776.463   34.850   26.452   0.9085   27.857   0.6255 -1.405371 1.103036 
1 1 1   -9    9   16 o   79.678   1.1213  6382.50  168.498  6337.77  291.124  6405.03  206.624   79.421   1.8328   79.936   1.2924 -0.5159912 2.242657 
1 1 1   -9    9   17 o   37.003   0.6232  1351.16   43.809  1432.55   75.760  1310.28   53.697   37.822   1.0015   36.184   0.7420 1.638443 1.246455 
1 1 1   -9    9   18 o   74.539   1.0468  5534.24  147.694  5449.55  180.964  5703.18  255.596   73.732   1.2272   75.345   1.6962 -1.613487 2.093544 
1 1 1   -9    9   19 o  105.256   1.4239 11039.63  284.107 10796.81  348.151 11523.65  491.547  103.654   1.6794  106.857   2.3000 -3.203835 2.847883 
1 1 1   -9    9   20 o   72.722   1.0449  5328.37  143.201  5368.93  175.657  5248.00  247.267   73.182   1.2001   72.261   1.7109 0.9210739 2.089873 
1 1 1   -9    9   21 o   89.421   1.0184  8027.85  182.120  8111.67  257.588  7944.08  257.525   89.889   1.4328   88.952   1.4475 0.9370346 2.036737 
1 1 1   -9    9   22 o   9.5772   0.6583   96.478   11.600  105.269   14.279   79.418   19.892   10.255   0.6962   8.8996   1.1176 1.355064 1.316682 
1 1 1   -9    9   23 o   53.782   0.8177  2869.17   82.987  2806.09  101.201  2998.64  144.998   52.916   0.9562   54.648   1.3267 -1.731705 1.635359 
1 1 1   -9    9   24 o   22.044   0.5630  478.660   22.962  466.053   27.476  507.851   41.811   21.577   0.6367   22.511   0.9287 -0.9335861 1.125984 
1 1 1   -9    9   25 o   16.105   0.5935  263.335   17.163  267.882   20.319  252.010   32.066   16.358   0.6211   15.851   1.0114 0.5066023 1.186910 
1 1 1   -9    9   26 o   3.6405   0.9838   9.3702   9.8290   2.4374   17.399   12.620   11.912   3.5376   1.4764   3.7433   1.3005 -0.2056952 1.967502 
1 1 1   -9    9   27 o   8.2659   0.7454   70.904   11.603   61.455   19.334   76.222   14.505   7.8140   1.2372   8.7177   0.8319 -0.9036994 1.490845 
1 1 1   -9    9   28 o   38.954   0.6871  1555.81   50.187  1431.78   85.894  1620.10   61.840   37.717   1.1387   40.191   0.7693 -2.474331 1.374213 
1 1 1   -9    9   29 o   7.2591   0.8392   56.233   11.115   47.111   18.481   61.402   13.913   6.7002   1.4231   7.8179   0.8898 -1.117703 1.678369 
1 1 1   -9    9   30 o   36.503   0.6586  1351.87   45.349  1303.96   77.699  1376.62   55.848   35.972   1.0800   37.033   0.7540 -1.061279 1.317162 
1 1 1   -9    9   31 o   19.085   0.5626  369.081   20.306  355.332   34.600  376.305   25.080   18.798   0.9203   19.372   0.6473 -0.5738983 1.125155 
1 1 1   -9    9   32 o   24.565   0.5664  601.854   26.533  621.455   45.232  591.571   32.761   24.851   0.9101   24.280   0.6747 0.5705318 1.132873 
1 1 1   -9    9   33 o   11.495   0.6315  134.833   13.850  126.732   23.005  139.438   17.346   11.209   1.0262   11.782   0.7361 -0.5733271 1.262957 
1 1 1   -9    9   34 o   10.662   0.5644  114.265   12.033  116.874   17.098  111.704   16.938   10.783   0.7928   10.541   0.8034 0.2418985 1.128769 
1 1 1   -9    9   35 o   11.998   0.5360  144.757   12.861  148.784   18.346  140.865   18.034   12.163   0.7542   11.834   0.7620 0.3288040 1.072089 
1 1 1   -9    9   36 o   7.8708   0.6963   62.834   10.918   57.860   15.680   67.514   15.212   7.5629   1.0366   8.1787   0.9300 -0.6157703 1.392641 
1 1 1   -9    9   37 o   21.117   0.4835  448.325   20.419  444.503   29.044  452.062   28.713   21.027   0.6906   21.208   0.6770 -0.1802444 0.9670709 
1 1 1   -9    9   38 o   4.9531   1.0069   27.925   12.014  -2.8435   22.628   40.004   14.177   3.7325   1.6235   6.1738   1.1913 -2.441305 2.013722 
1 1 1   -9    9   39 o   12.771   0.7161  165.191   16.644  165.431   30.714  165.090   19.805   12.742   1.2052   12.799   0.7737 -0.5676842E-01 1.432157 
1 1 1   -9    9   40 o   11.396   0.8402  127.864   18.677  176.331   29.293   94.667   24.244   13.167   1.1124   9.6248   1.2594 3.542074 1.680358 
1 1 1   -9    9   41 o   8.6579   0.7915   75.908   13.525   73.345   17.618   79.587   21.103   8.4929   1.0372   8.8228   1.1959 -0.3299599 1.583071 
1 1 1   -9    9   42 o   21.663   0.6014  479.679   24.942  491.547   31.293  459.008   41.300   22.075   0.7088   21.251   0.9717 0.8239098 1.202779 
1 1 1   -9    9   43 o   3.8774   1.0183   11.220   10.836   19.168   15.841   4.2302   14.855   4.4137   1.5010   3.3412   1.3766 1.072521 2.036677 
1 1 1   -9    9   44 o   15.896   0.7130  265.534   20.428  275.161   24.408  243.019   37.326   16.478   0.7406   15.314   1.2187 1.163757 1.426062 
1 1 1   -9    9   45 o   10.948   0.8118  124.306   16.403  124.418   19.756  124.056   29.429   11.032   0.8954   10.864   1.3544 0.1677179 1.623605 
1 1 1   -9    9   46 o   12.098   0.7778  149.599   16.940  146.421   19.937  157.852   32.129   11.967   0.8330   12.228   1.3137 -0.2608891 1.555541 
1 1 1   -9    9   47 o   7.1252   0.9961   53.643   13.385   67.957   22.032   45.270   16.851   7.8412   1.4586   6.4093   1.3568 1.431853 1.992108 
1 1 1   -9    9   48 o   9.5581   0.7613   91.367   14.122  116.396   23.762   77.700   17.559   10.496   1.1319   8.6198   1.0185 1.876498 1.522687 
1 1 1   -9    9   49 o   10.370   0.7232  106.207   14.484  151.945   24.398   81.318   17.998   11.981   1.0182   8.7603   1.0272 3.220342 1.446391 
1 1 1   -9    9   50 o   14.761   0.6380  230.036   18.196  224.817   29.570  233.217   23.085   14.528   1.0177   14.995   0.7698 -0.4663754 1.276006 
1 1 1   -9    9   51 o   6.0369   1.0602   47.367   11.878   33.432   25.320   51.299   13.450   5.1559   1.8844   6.9180   0.9721 -1.762064 2.120380 
1 1 1   -9    9   52 o   7.5476   1.1876   75.009   18.693   42.041   26.428  108.014   26.443   5.4928   1.9353   9.6023   1.3769 -4.109431 2.375129 
1 1 1   -9   10    1 o   36.828   0.5529  1358.59   40.705  1310.97   57.408  1406.73   57.725   36.178   0.7934   37.478   0.7701 -1.299866 1.105704 
1 1 1   -9   10    2 o   19.338   0.4488  374.424   17.349  389.552   24.584  359.416   24.486   19.727   0.6231   18.948   0.6461 0.7791233 0.8976208 
1 1 1   -9   10    3 f   14.523   0.4315  211.129   12.530  207.459   17.749  214.775   17.691   14.397   0.6164   14.649   0.6039 -0.2519264 0.8629323 
1 1 1   -9   10    4 o   25.414   0.4606  646.518   23.409  644.566   33.032  648.487   33.178   25.375   0.6509   25.452   0.6518 -0.7702827E-01 0.9211146 
1 1 1   -9   10    5 o   47.112   0.6187  2223.32   58.282  2158.71   82.083  2289.02   82.768   46.421   0.8841   47.803   0.8657 -1.382359 1.237396 
1 1 1   -9   10    6 o   71.277   0.8379  5095.63  119.439  5102.93  168.546  5088.26  169.282   71.329   1.1815   71.225   1.1884 0.1038742 1.675734 
1 1 1   -9   10    7 o   13.228   0.4117  175.051   10.890  173.001   15.228  177.196   15.580   13.149   0.5791   13.307   0.5854 -0.1583586 0.8234293 
1 1 1   -9   10    8 o   40.119   0.5484  1611.41   44.001  1615.16   61.761  1607.56   62.703   40.167   0.7688   40.072   0.7824 0.9540176E-01 1.096897 
1 1 1   -9   10    9 o   11.441   0.4045  131.211   9.2344  135.258   12.751  126.747   13.392   11.627   0.5483   11.255   0.5949 0.3722868 0.8090857 
1 1 1   -9   10   10 o   8.5681   0.4391   73.885   7.4711   77.915   10.159   69.137   11.026   8.8244   0.5756   8.3117   0.6633 0.5126772 0.8782110 
1 1 1   -9   10   11 o   26.537   0.4424  706.044   23.435  738.393   32.657  671.700   33.649   27.165   0.6011   25.908   0.6494 1.257113 0.8848774 
1 1 1   -9   10   12 o   82.321   0.9396  6794.67  154.697  6725.38  218.189  6864.72  219.364   81.899   1.3321   82.744   1.3256 -0.8451462 1.879232 
1 1 1   -9   10   13 o   68.769   0.9899  4763.85  128.442  4678.76  221.084  4807.20  157.805   68.271   1.6192   69.268   1.1391 -0.9976654 1.979705 
1 1 1   -9   10   14 o   79.872   1.1243  6417.98  169.410  6359.05  292.326  6447.77  207.877   79.546   1.8375   80.199   1.2960 -0.6527786 2.248535 
1 1 1   -9   10   15 o   53.481   0.7979  2847.60   80.963  2921.12  139.321  2810.11   99.486   53.984   1.2904   52.977   0.9389 1.006371 1.595853 
1 1 1   -9   10   16 o   28.309   0.5645  813.212   30.163  767.922   51.352  837.069   37.270   27.694   0.9271   28.924   0.6443 -1.229143 1.129013 
1 1 1   -9   10   17 o   84.500   1.1708  7133.61  186.973  7056.81  228.962  7287.33  323.937   83.880   1.3648   85.120   1.9028 -1.239754 2.341686 
1 1 1   -9   10   18 o   37.527   0.6242  1384.79   44.628  1330.21   54.774  1492.58   76.972   36.454   0.7513   38.601   0.9970 -2.146423 1.248382 
1 1 1   -9   10   19 o   16.352   0.5183  273.063   15.937  284.599   19.693  251.168   27.130   16.865   0.5838   15.838   0.8565 1.026843 1.036542 
1 1 1   -9   10   20 o   62.227   0.9011  3844.73  106.441  3762.80  130.637  4006.54  183.596   61.278   1.0659   63.175   1.4531 -1.897362 1.802113 
1 1 1   -9   10   21 o   35.039   0.5133  1229.09   35.965  1267.70   51.103  1191.20   50.625   35.585   0.7180   34.494   0.7338 1.091263 1.026689 
1 1 1   -9   10   22 o   64.395   0.7699  4157.80   99.151  4147.19  140.307  4168.38  140.134   64.313   1.0908   64.477   1.0867 -0.1646881 1.539740 
1 1 1   -9   10   23 o   74.881   1.0665  5603.83  150.689  5533.31  184.178  5746.62  262.077   74.242   1.2404   75.519   1.7352 -1.277397 2.132930 
1 1 1   -9   10   24 o   24.469   0.6612  602.349   32.206  628.344   44.073  572.565   47.176   25.041   0.8800   23.897   0.9871 1.143681 1.322403 
1 1 1   -9   10   25 o   26.782   0.6732  718.419   36.021  694.979   49.552  744.686   52.456   26.321   0.9413   27.244   0.9627 -0.9230537 1.346433 
1 1 1   -9   10   26 o   33.132   0.6183  1108.09   38.736  1079.44   66.241  1122.98   47.752   32.787   1.0102   33.476   0.7132 -0.6891594 1.236568 
1 1 1   -9   10   27 o   68.903   1.0098  4817.27  131.047  4717.87  226.043  4867.60  160.833   68.254   1.6559   69.553   1.1562 -1.298782 2.019597 
1 1 1   -9   10   28 o   43.879   0.7231  1945.37   59.949  1909.26  102.866  1963.95   73.773   43.527   1.1816   44.231   0.8339 -0.7043076 1.446274 
1 1 1   -9   10   29 f   9.8406   0.6636   93.590   12.482  110.084   21.711   85.448   15.254   10.457   1.0381   9.2242   0.8269 1.232839 1.327185 
1 1 1   -9   10   30 f   24.088   0.4691  582.491   22.573  552.130   32.010  612.527   31.838   23.461   0.6822   24.715   0.6441 -1.254061 0.9382290 
1 1 1   -9   10   31 o   43.595   0.5930  1910.08   51.690  1868.27   73.197  1951.67   73.005   43.116   0.8488   44.074   0.8282 -0.9571190 1.185943 
1 1 1   -9   10   32 o   3.2599   0.9142   5.7986   8.8579   6.4420   13.009   5.2424   12.095   3.3452   1.3194   3.1747   1.2658 0.1704917 1.828410 
1 1 1   -9   10   33 o   13.898   0.5001  193.899   13.900  197.293   19.731  190.555   19.586   14.019   0.7037   13.777   0.7108 0.2420092 1.000225 
1 1 1   -9   10   34 o   7.3509   0.7168   54.697   10.508   50.279   14.928   59.036   14.794   7.0528   1.0583   7.6491   0.9671 -0.5963187 1.433594 
1 1 1   -9   10   35 o   10.372   0.5805  108.109   12.029  114.660   17.442  102.168   16.611   10.671   0.8172   10.072   0.8246 0.5986891 1.160952 
1 1 1   -9   10   36 f   23.130   0.4822  537.626   22.300  554.895   31.743  520.796   31.336   23.497   0.6754   22.762   0.6883 0.7356014 0.9643900 
1 1 1   -9   10   37 o   4.5363   1.0967   19.908   11.453   13.701   21.723   22.298   13.479   4.4400   1.7182   4.6326   1.3634 -0.1926022 2.193435 
1 1 1   -9   10   38 o   17.514   0.6621  323.940   20.797  277.170   37.666  344.450   24.944   16.520   1.1400   18.509   0.6738 -1.989128 1.324278 
1 1 1   -9   10   39 o   7.5986   0.9470   53.415   13.231   80.083   24.754   42.750   15.654   8.8346   1.4010   6.3627   1.2746 2.471926 1.894033 
1 1 1   -9   10   40 o   7.2298   0.9310   54.465   12.880   54.292   16.602   54.727   20.413   7.2986   1.1374   7.1611   1.4744 0.1374211 1.862078 
1 1 1   -9   10   41 o   7.5000   0.9057   56.792   13.113   46.838   16.959   71.591   20.679   6.6414   1.3232   8.3587   1.2370 -1.717304 1.811373 
1 1 1   -9   10   42 o   3.8162   1.0649   9.1817   11.841   8.8273   15.434   9.6887   18.460   3.6760   1.4412   3.9564   1.5681 -0.2803760 2.129772 
1 1 1   -9   10   43 o   20.308   0.5120  418.019   20.751  390.406   29.557  444.858   29.140   19.636   0.7526   20.980   0.6945 -1.343973 1.024064 
1 1 1   -9   10   44 o   12.819   0.7559  166.391   17.804  162.342   21.227  175.996   32.694   12.629   0.8404   13.008   1.2567 -0.3796778 1.511803 
1 1 1   -9   10   45 o   11.725   0.8037  147.700   17.093  155.727   20.643  130.195   30.484   12.350   0.8357   11.100   1.3731 1.249800 1.607447 
1 1 1   -9   10   46 o   21.467   0.6587  469.817   26.181  462.542   31.470  486.170   47.184   21.313   0.7383   21.622   1.0911 -0.3089943 1.317429 
1 1 1   -9   10   47 o   7.1231   1.0030   58.426   13.332   46.040   22.066   65.547   16.730   6.3207   1.7059   7.9255   1.0555 -1.604750 2.006011 
1 1 1   -9   10   48 o   9.4242   0.8270   98.571   14.503   81.527   24.086  108.265   18.165   8.6354   1.3946   10.213   0.8893 -1.577711 1.654003 
1 1 1   -9   10   49 o   12.327   0.8924  170.187   21.154  188.595   27.603  143.987   32.930   13.326   1.0357   11.327   1.4536 1.998525 1.784826 
1 1 1   -9   10   50 o   4.4873   1.2716   18.986   17.443   13.781   24.292   24.526   25.063   4.2189   1.7513   4.7557   1.8442 -0.5367208 2.543191 
1 1 1   -9   10   51 o   5.6300   1.3294   41.998   17.573   43.192   23.677   40.534   26.219   5.7360   1.8299   5.5239   1.9289 0.2120671 2.658779 
1 1 1   -9   11    1 o   53.967   0.6910  2917.98   74.577  2940.01  105.274  2895.79  105.662   54.172   0.9717   53.762   0.9827 0.4100533 1.381950 
1 1 1   -9   11    2 o   37.687   0.5559  1422.61   41.876  1473.91   59.145  1371.06   59.300   38.369   0.7707   37.005   0.8012 1.364670 1.111761 
1 1 1   -9   11    3 o   32.665   0.5128  1068.22   33.499  1081.33   47.171  1054.89   47.581   32.867   0.7176   32.462   0.7329 0.4050522 1.025689 
1 1 1   -9   11    4 o   64.884   0.7859  4221.39  101.943  4353.89  143.828  4087.62  144.512   65.910   1.0911   63.858   1.1315 2.052608 1.571877 
1 1 1   -9   11    5 o   47.604   0.6222  2269.60   59.232  2294.05   83.489  2244.83   84.047   47.863   0.8722   47.346   0.8876 0.5174179 1.244387 
1 1 1   -9   11    6 o   8.4698   0.4644   71.863   7.8586   73.942   10.972   69.674   11.261   8.5958   0.6382   8.3437   0.6748 0.2521324 0.9288168 
1 1 1   -9   11    7 o   33.135   0.5002  1099.47   33.127  1127.62   46.519  1070.50   47.186   33.566   0.6929   32.704   0.7214 0.8623314 1.000310 
1 1 1   -9   11    8 o   21.658   0.4253  469.273   18.414  466.128   25.624  472.632   26.481   21.584   0.5936   21.733   0.6092 -0.1497211 0.8506013 
1 1 1   -9   11    9 o   52.925   0.6619  2805.58   70.047  2837.13   98.406  2773.18   99.730   53.228   0.9244   52.622   0.9476 0.6051750 1.323801 
1 1 1   -9   11   10 f   97.130   1.0919  9468.62  212.094  9282.95  299.150  9656.28  300.747   96.170   1.5553   98.090   1.5330 -1.919868 2.183837 
1 1 1   -9   11   11 o   55.753   0.6831  3112.92   76.159  3132.69  106.995  3092.62  108.429   55.933   0.9565   55.572   0.9756 0.3604164 1.366210 
1 1 1   -9   11   12 o   71.064   0.8306  5061.33  118.025  5138.06  166.241  4983.36  167.592   71.609   1.1608   70.520   1.1883 1.089600 1.661121 
1 1 1   -9   11   13 o   13.474   0.4903  182.485   12.758  178.539   20.858  184.844   16.127   13.356   0.7808   13.592   0.5932 -0.2363520 0.9806216 
1 1 1   -9   11   14 o   73.487   1.0600  5487.90  146.201  5208.85  251.972  5629.53  179.507   72.018   1.7494   74.955   1.1974 -2.936714 2.119931 
1 1 1   -9   11   15 o   64.187   0.9262  4117.65  112.557  4169.31  193.913  4091.40  138.227   64.464   1.5040   63.910   1.0814 0.5546646 1.852448 
1 1 1   -9   11   16 o   19.940   0.4984  390.735   19.103  423.492   32.330  373.163   23.679   20.569   0.7859   19.312   0.6131 1.257076 0.9967573 
1 1 1   -9   11   17 o   15.756   0.5155  254.827   15.257  268.456   18.893  229.279   25.867   16.380   0.5767   15.132   0.8547 1.247516 1.031052 
1 1 1   -9   11   18 o   36.738   0.6397  1364.18   44.246  1389.86   54.379  1313.85   76.113   37.264   0.7296   36.212   1.0509 1.051289 1.279384 
1 1 1   -9   11   19 o   34.619   0.6105  1195.47   40.119  1185.52   49.382  1214.80   68.808   34.415   0.7174   34.823   0.9880 -0.4078979 1.220980 
1 1 1   -9   11   20 o   51.264   0.7778  2604.97   75.683  2728.41  130.740  2542.76   92.815   52.147   1.2536   50.381   0.9211 1.766823 1.555615 
1 1 1   -9   11   21 o   22.761   0.5465  526.755   23.276  495.685   40.270  542.342   28.523   22.244   0.9052   23.279   0.6126 -1.034796 1.093041 
1 1 1   -9   11   22 o   12.770   0.5872  164.050   14.052  161.383   24.528  165.353   17.144   12.689   0.9665   12.852   0.6670 -0.1629353 1.174314 
1 1 1   -9   11   23 o   25.870   0.6601  669.325   34.103  644.796   46.732  697.269   49.879   25.365   0.9212   26.375   0.9456 -1.010349 1.320111 
1 1 1   -9   11   24 o   39.161   0.7787  1538.01   60.951  1466.41   84.732  1614.79   87.742   38.216   1.1086   40.105   1.0939 -1.889019 1.557426 
1 1 1   -9   11   25 o   29.858   0.6938  893.610   41.398  862.862   57.167  927.515   60.030   29.320   0.9749   30.397   0.9874 -1.077131 1.387606 
1 1 1   -9   11   26 o   6.6684   1.1061   46.355   14.392   43.801   19.046   49.756   21.973   6.4587   1.5027   6.8781   1.6234 -0.4193921 2.212181 
1 1 1   -9   11   27 f   10.854   0.6238  115.064   12.866  128.510   22.474  108.509   15.692   11.307   0.9938   10.401   0.7543 0.9057722 1.247659 
1 1 1   -9   11   28 o   16.921   0.5469  282.031   17.652  304.842   30.376  270.400   21.690   17.420   0.8719   16.422   0.6604 0.9977703 1.093711 
1 1 1   -9   11   29 o   14.098   0.5954  205.587   15.666  182.516   26.765  217.610   19.322   13.465   0.9938   14.730   0.6558 -1.264996 1.190740 
1 1 1   -9   11   30 o   23.003   0.4665  530.836   21.456  521.881   30.580  539.518   30.112   22.811   0.6703   23.195   0.6491 -0.3843765 0.9330705 
1 1 1   -9   11   31 o   21.264   0.4663  453.661   19.828  454.416   28.187  452.921   27.896   21.281   0.6623   21.247   0.6565 0.3441048E-01 0.9325020 
1 1 1   -9   11   32 o   14.239   0.4906  203.396   13.958  216.439   20.033  191.093   19.457   14.684   0.6822   13.795   0.7052 0.8883400 0.9811583 
1 1 1   -9   11   33 o   7.3899   0.6928   55.002   10.228   55.983   14.883   54.124   14.079   7.4512   0.9987   7.3287   0.9606 0.1224952 1.385673 
1 1 1   -9   11   34 o   30.803   0.5097  953.724   31.398  966.211   44.674  941.535   44.139   31.003   0.7205   30.604   0.7211 0.3985806 1.019377 
1 1 1   -9   11   35 o   11.681   0.5377  137.353   12.550  144.660   17.787  130.110   17.708   11.992   0.7416   11.370   0.7788 0.6225243 1.075395 
1 1 1   -9   11   36 o   41.707   0.5879  1752.75   49.035  1777.94   69.624  1727.95   69.072   42.005   0.8288   41.409   0.8340 0.5966530 1.175772 
1 1 1   -9   11   37 o   10.576   0.7400  110.552   14.405  120.265   26.590  106.518   17.138   10.873   1.2228   10.279   0.8336 0.5932083 1.479919 
1 1 1   -9   11   38 o   17.303   0.6425  305.724   20.293  294.676   36.905  310.511   24.295   17.038   1.0830   17.568   0.6915 -0.5290852 1.284927 
1 1 1   -9   11   39 o   29.787   0.6569  897.241   36.129  898.706   65.036  896.587   43.450   29.738   1.0935   29.836   0.7281 -0.9767151E-01 1.313716 
1 1 1   -9   11   40 o   19.819   0.5890  401.665   22.428  414.789   28.327  379.612   36.718   20.290   0.6981   19.349   0.9489 0.9409714 1.177967 
1 1 1   -9   11   41 o   10.747   0.7505  124.565   15.111  145.630   19.460   92.568   23.983   12.001   0.8108   9.4935   1.2631 2.507458 1.500933 
1 1 1   -9   11   42 o   19.352   0.5116  378.283   19.800  378.149   28.230  378.413   27.777   19.347   0.7296   19.357   0.7175 -0.9986877E-02 1.023282 
1 1 1   -9   11   43 o   20.689   0.5101  433.233   21.078  465.064   30.109  402.642   29.517   21.441   0.7021   19.937   0.7402 1.503525 1.020276 
1 1 1   -9   11   44 o   25.518   0.5142  661.583   26.192  621.866   37.369  699.935   36.722   24.750   0.7549   26.286   0.6985 -1.535929 1.028496 
1 1 1   -9   11   45 o   17.512   0.7536  315.944   26.188  304.347   34.678  331.337   39.951   17.171   1.0098   17.853   1.1189 -0.6819115 1.507155 
1 1 1   -9   11   46 o   15.852   0.6849  249.340   20.189  232.888   24.097  288.086   36.980   15.091   0.7984   16.612   1.1130 -1.521214 1.369747 
1 1 1   -9   11   47 o   16.635   0.7678  289.091   25.321  281.203   33.485  299.624   38.695   16.417   1.0198   16.853   1.1480 -0.4359665 1.535548 
1 1 1   -9   11   48 o   15.319   0.7905  249.904   23.945  247.201   31.551  253.575   36.772   15.293   1.0316   15.345   1.1982 -0.5217838E-01 1.581053 
1 1 1   -9   11   49 o   3.3461   1.0684  -5.0843   14.746  -7.8770   18.751  -0.5591   23.870   3.0256   1.3836   3.6666   1.6283 -0.6410644 2.136723 
1 1 1   -9   11   50 o   16.852   0.8062  310.729   27.080  310.639   36.866  310.834   39.906   16.912   1.0900   16.792   1.1882 0.1196709 1.612426 
1 1 1   -9   11   51 o   11.919   0.7173  150.416   14.433  162.023   30.043  146.933   16.457   11.956   1.2564   11.883   0.6925 0.7253456E-01 1.434627 
1 1 1   -9   12    1 o   60.030   0.7443  3610.97   89.344  3682.65  126.203  3538.96  126.499   60.628   1.0408   59.431   1.0642 1.197140 1.488584 
1 1 1   -9   12    2 o   36.978   0.5529  1369.02   40.885  1396.32   57.757  1341.60   57.885   37.348   0.7732   36.608   0.7906 0.7400475 1.105857 
1 1 1   -9   12    3 o   60.420   0.7418  3658.26   89.616  3733.70  126.410  3582.03  127.065   61.048   1.0353   59.792   1.0626 1.255676 1.483554 
1 1 1   -9   12    4 o   64.089   0.7829  4117.69  100.306  4246.89  141.479  3987.10  142.232   65.103   1.0866   63.075   1.1275 2.027523 1.565838 
1 1 1   -9   12    5 o   18.424   0.4300  340.358   15.806  364.209   22.228  315.962   22.480   19.079   0.5825   17.769   0.6326 1.309479 0.8599256 
1 1 1   -9   12    6 f   38.897   0.5495  1516.29   42.691  1588.03   59.986  1442.66   60.771   39.832   0.7530   37.963   0.8004 1.869057 1.098932 
1 1 1   -9   12    7 o   20.480   0.4279  420.355   17.501  437.899   24.426  401.851   25.086   20.920   0.5838   20.040   0.6259 0.8803711 0.8558952 
1 1 1   -9   12    8 o   15.267   0.4146  234.647   12.581  255.798   17.433  211.657   18.176   15.990   0.5451   14.544   0.6248 1.445925 0.8292097 
1 1 1   -9   12    9 o   44.914   0.5901  2019.92   52.984  2045.10   74.206  1993.73   75.678   45.201   0.8208   44.628   0.8479 0.5728607 1.180127 
1 1 1   -9   12   10 o   35.163   0.5073  1237.55   35.657  1242.84   49.709  1231.94   51.177   35.241   0.7053   35.085   0.7293 0.1557693 1.014560 
1 1 1   -9   12   11 o   38.047   0.5306  1449.72   40.343  1479.11   56.319  1418.74   57.820   38.444   0.7325   37.650   0.7679 0.7942848 1.061191 
1 1 1   -9   12   12 o   42.101   0.6722  1767.10   53.978  1800.17   91.702  1749.56   66.772   42.393   1.0816   41.809   0.7985 0.5843697 1.344406 
1 1 1   -9   12   13 o   80.223   1.1259  6462.98  170.702  6445.81  294.010  6471.70  209.659   80.096   1.8354   80.351   1.3046 -0.2545853 2.251812 
1 1 1   -9   12   14 o   39.357   0.6485  1545.42   48.618  1569.23   82.772  1532.88   60.073   39.581   1.0456   39.134   0.7675 0.4461365 1.297076 
1 1 1   -9   12   15 o   15.416   0.4913  235.975   14.698  245.501   24.092  230.328   18.549   15.661   0.7692   15.172   0.6113 0.4889221 0.9825106 
1 1 1   -9   12   16 o   44.151   0.8176  1954.13   72.186  1982.34  101.841  1925.64  102.334   44.472   1.1450   43.830   1.1674 0.6425285 1.635179 
1 1 1   -9   12   17 o   25.565   0.6269  654.325   32.050  667.116   45.659  641.901   44.999   25.811   0.8845   25.319   0.8887 0.4926453 1.253804 
1 1 1   -9   12   18 o   20.662   0.6006  428.813   24.737  395.458   35.374  460.734   34.606   19.872   0.8900   21.452   0.8066 -1.580227 1.201153 
1 1 1   -9   12   19 f   32.430   0.6880  1053.67   44.604  1093.88   63.500  1014.51   62.669   33.041   0.9609   31.819   0.9848 1.222855 1.375919 
1 1 1   -9   12   20 f   11.847   0.5862  141.102   12.769  139.239   23.103  141.921   15.322   11.787   0.9800   11.908   0.6434 -0.1201725 1.172316 
1 1 1   -9   12   21 o   19.323   0.5268  369.424   19.135  386.890   33.707  361.118   23.244   19.652   0.8576   18.994   0.6119 0.6573315 1.053510 
1 1 1   -9   12   22 o   24.314   0.5588  598.788   25.574  572.135   43.919  612.461   31.457   23.893   0.9191   24.735   0.6359 -0.8417664 1.117598 
1 1 1   -9   12   23 o   15.033   0.4657  228.553   13.835  190.222   19.747  265.504   19.388   13.781   0.7165   16.285   0.5953 -2.504250 0.9314934 
1 1 1   -9   12   24 o   6.3002   0.9942   38.460   11.276   34.144   13.270   49.672   21.388   5.7216   1.1980   6.8789   1.5869 -1.157299 1.988374 
1 1 1   -9   12   25 o   47.157   0.7645  2238.36   67.603  2244.97   82.441  2224.79  118.116   47.304   0.8714   47.009   1.2563 0.2950287 1.528930 
1 1 1   -9   12   26 o   35.078   0.6402  1216.06   42.303  1179.31   51.409  1293.16   74.450   34.293   0.7496   35.864   1.0380 -1.571175 1.280303 
1 1 1   -9   12   27 o   11.629   0.6090  134.784   13.399  139.006   23.218  132.676   16.407   11.757   0.9874   11.502   0.7132 0.2553358 1.218076 
1 1 1   -9   12   28 o   4.9750   0.9926   26.666   10.184   19.027   17.905   30.319   12.381   4.5714   1.5941   5.3787   1.1831 -0.8072357 1.985162 
1 1 1   -9   12   29 o   26.695   0.5830  724.453   29.328  689.392   50.174  742.650   36.146   26.177   0.9584   27.212   0.6642 -1.034969 1.165999 
1 1 1   -9   12   30 o   18.379   0.4612  338.397   16.940  354.336   24.441  323.662   23.500   18.795   0.6502   17.963   0.6541 0.8322506 0.9223015 
1 1 1   -9   12   31 o   30.851   0.5978  953.891   35.355  944.858   44.018  970.313   59.349   30.672   0.7176   31.031   0.9563 -0.3584938 1.195565 
1 1 1   -9   12   32 o   22.496   0.4702  507.892   21.152  502.671   30.120  512.972   29.712   22.381   0.6729   22.611   0.6570 -0.2299881 0.9404512 
1 1 1   -9   12   33 o   14.282   0.4962  204.896   14.171  210.641   20.254  199.387   19.835   14.479   0.6994   14.086   0.7040 0.3925419 0.9924260 
1 1 1   -9   12   34 o   18.818   0.4742  355.686   17.842  359.024   25.544  352.506   24.933   18.903   0.6757   18.732   0.6655 0.1710472 0.9483815 
1 1 1   -9   12   35 o   38.244   0.5608  1473.19   42.882  1435.20   60.837  1510.71   60.454   37.750   0.8058   38.739   0.7803 -0.9889336 1.121668 
1 1 1   -9   12   36 o   7.6713   0.9085   53.333   12.776   84.863   23.915   40.740   15.114   9.1232   1.3107   6.2195   1.2583 2.903637 1.816902 
1 1 1   -9   12   37 o   28.067   0.6350  792.880   33.020  802.016   59.239  788.763   39.771   28.133   1.0528   28.000   0.7102 0.1329384 1.269970 
1 1 1   -9   12   38 o   24.503   0.6425  617.030   28.674  582.082   52.045  632.261   34.359   23.939   1.0870   25.067   0.6853 -1.127352 1.285020 
1 1 1   -9   12   39 o   18.964   0.5888  368.659   21.455  384.297   27.180  342.803   34.949   19.534   0.6957   18.393   0.9500 1.140738 1.177537 
1 1 1   -9   12   40 f   32.349   0.6412  1066.67   39.569  1082.40   49.298  1038.17   66.343   32.752   0.7526   31.946   1.0383 0.8055210 1.282404 
1 1 1   -9   12   41 o   20.308   0.5896  419.695   23.111  426.044   29.227  409.103   37.752   20.548   0.7112   20.068   0.9406 0.4801865 1.179217 
1 1 1   -9   12   42 o   20.877   0.5039  440.530   21.038  445.426   30.075  435.838   29.440   20.990   0.7164   20.765   0.7089 0.2247696 1.007868 
1 1 1   -9   12   43 o   7.5065   1.1101   71.145   14.984   84.753   17.746   37.347   27.967   9.0989   0.9752   5.9142   1.9945 3.184656 2.220125 
1 1 1   -9   12   44 o   9.6635   0.9901  107.431   15.706  116.423   18.484   84.074   29.790   10.674   0.8658   8.6524   1.7808 2.022041 1.980134 
1 1 1   -9   12   45 o   4.1951   1.1642   13.558   13.312   14.516   15.678   11.081   25.200   4.0115   1.4802   4.3788   1.7973 -0.3672476 2.328353 
1 1 1   -9   12   46 o   14.752   0.6927  222.258   18.886  217.059   22.634  234.175   34.270   14.568   0.7768   14.937   1.1472 -0.3685780 1.385439 
1 1 1   -9   12   47 o   7.1797   1.1920   59.160   16.764   51.369   22.295   69.295   25.428   6.6363   1.6786   7.7230   1.6930 -1.086716 2.384059 
1 1 1   -9   12   48 f   7.7807   0.9706   74.469   13.281   49.555   22.508   87.777   16.451   6.4002   1.7211   9.1612   0.8978 -2.760974 1.941184 
1 1 1   -9   12   49 o   6.8193   1.0805   46.999   13.579   81.995   25.520   33.178   16.038   8.3254   1.5906   5.3131   1.4629 3.012221 2.161061 
1 1 1   -9   12   50 o   6.8480   1.0466   59.718   11.938   47.338   25.593   63.161   13.497   5.9704   1.9023   7.7255   0.8735 -1.755090 2.093233 
1 1 1   -9   12   51 o   5.4253   0.9218   44.689   11.499  -1.3826   25.049   56.990   12.944   3.5572   1.6160   7.2935   0.8873 -3.736250 1.843600 
1 1 1   -9   13    1 o   42.451   0.5935  1804.30   50.379  1845.23   71.225  1763.32   71.269   42.934   0.8295   41.969   0.8491 0.9647369 1.186982 
1 1 1   -9   13    2 o   24.801   0.4738  615.533   23.501  613.601   33.282  617.455   33.189   24.763   0.6720   24.840   0.6680 -0.7773972E-01 0.9475715 
1 1 1   -9   13    3 o   34.051   0.5256  1161.62   35.748  1225.09   50.422  1097.47   50.689   34.988   0.7206   33.114   0.7654 1.874043 1.051209 
1 1 1   -9   13    4 o   13.299   0.4391  176.972   11.662  189.818   16.636  164.559   16.354   13.774   0.6039   12.824   0.6376 0.9495306 0.8782127 
1 1 1   -9   13    5 o   36.390   0.5353  1326.33   38.929  1373.71   54.719  1277.78   55.396   37.049   0.7385   35.730   0.7752 1.318481 1.070642 
1 1 1   -9   13    6 o   78.603   0.9146  6193.55  143.772  6190.46  202.780  6196.68  203.874   78.584   1.2902   78.622   1.2965 -0.3853607E-01 1.829117 
1 1 1   -9   13    7 o   27.308   0.4639  746.000   25.331  737.967   35.332  754.497   36.336   27.157   0.6505   27.459   0.6616 -0.3021717 0.9278719 
1 1 1   -9   13    8 o   43.527   0.5799  1897.00   50.464  1918.45   70.694  1874.70   72.059   43.779   0.8074   43.276   0.8326 0.5034065 1.159757 
1 1 1   -9   13    9 o   62.799   0.7552  3951.76   94.821  4033.42  133.268  3868.05  134.941   63.458   1.0500   62.140   1.0858 1.317989 1.510469 
1 1 1   -9   13   10 o   65.490   0.7773  4296.10  101.806  4281.58  143.004  4311.01  144.969   65.379   1.0937   65.602   1.1049 -0.2231750 1.554644 
1 1 1   -9   13   11 o   50.468   0.7737  2538.71   74.144  2591.10  127.215  2511.76   91.244   50.847   1.2510   50.088   0.9108 0.7586861 1.547423 
1 1 1   -9   13   12 o   57.596   0.9957  3322.21  114.697   0.0000   0.0000  3322.21  114.697  ?   ?    57.596   0.9957      ?      ? 
1 1 1   -9   13   13 o   86.723   1.3980  7544.59  242.478   0.0000   0.0000  7544.59  242.478  ?   ?    86.723   1.3980      ?      ? 
1 1 1   -9   13   14 o   62.027   1.0546  3854.76  130.830   0.0000   0.0000  3854.76  130.830  ?   ?    62.027   1.0546      ?      ? 
1 1 1   -9   13   15 o   75.439   1.2371  5706.26  186.645   0.0000   0.0000  5706.26  186.645  ?   ?    75.439   1.2371      ?      ? 
1 1 1   -9   13   16 o  100.294   1.6013 10149.87  321.133 10381.37  453.543  9917.12  454.760  101.452   2.2353   99.135   2.2936 2.316856 3.202676 
1 1 1   -9   13   17 o   44.344   0.8192  1971.54   72.642  1931.25  102.550  2012.12  102.912   43.889   1.1683   44.800   1.1486 -0.9114494 1.638340 
1 1 1   -9   13   18 o   47.288   0.8574  2243.30   81.082  2270.46  114.676  2216.16  114.658   47.575   1.2052   47.001   1.2197 0.5742073 1.714736 
1 1 1   -9   13   19 o   34.897   0.5099  1219.40   35.581  1255.13   50.370  1183.81   50.268   35.408   0.7113   34.386   0.7309 1.021793 1.019899 
1 1 1   -9   13   20 o   12.710   0.4537  161.420   11.513  166.445   16.860  157.029   15.760   12.894   0.6538   12.525   0.6291 0.3695621 0.9073240 
1 1 1   -9   13   21 o   35.677   0.5197  1274.62   37.080  1273.73   52.455  1275.51   52.424   35.664   0.7354   35.689   0.7345 -0.2500534E-01 1.039341 
1 1 1   -9   13   22 o   24.019   0.4554  577.845   21.865  560.447   30.989  595.094   30.856   23.658   0.6549   24.379   0.6328 -0.7213993 0.9107271 
1 1 1   -9   13   23 o   67.480   0.8020  4576.40  108.225  4516.55  153.163  4636.08  152.945   67.036   1.1424   67.923   1.1259 -0.8861618 1.603946 
1 1 1   -9   13   24 o   23.834   0.5772  568.788   25.559  567.361   30.867  571.901   45.587   23.798   0.6485   23.869   0.9550 -0.7043076E-01 1.154348 
1 1 1   -9   13   25 o   7.8452   0.8635   61.549   11.891   59.736   13.986   66.279   22.588   7.7135   0.9066   7.9768   1.4700 -0.2632055 1.727097 
1 1 1   -9   13   26 o   3.8213   1.0361   10.504   10.467   12.692   12.280   4.6859   20.020   3.7678   1.3198   3.8749   1.5975 -0.1070879 2.072155 
1 1 1   -9   13   27 o   35.909   0.6564  1319.95   44.205  1226.69   75.826  1367.96   54.408   34.894   1.0865   36.923   0.7368 -2.028351 1.312758 
1 1 1   -9   13   28 o   35.936   0.6430  1296.21   43.809  1306.03   75.150  1291.16   53.918   36.008   1.0435   35.865   0.7517 0.1430092 1.286070 
1 1 1   -9   13   29 o   17.552   0.5549  310.375   18.432  306.286   31.572  312.490   22.703   17.452   0.9045   17.652   0.6431 -0.2002068 1.109821 
1 1 1   -9   13   30 o   31.678   0.6227  1029.12   37.045  951.932   63.295  1069.33   45.688   30.720   1.0302   32.635   0.7000 -1.915043 1.245493 
1 1 1   -9   13   31 o   22.715   0.4678  517.863   21.249  508.628   30.164  526.959   29.938   22.513   0.6699   22.917   0.6532 -0.4040756 0.9356423 
1 1 1   -9   13   32 o   24.959   0.4771  625.887   23.803  607.493   33.861  643.856   33.467   24.595   0.6884   25.324   0.6608 -0.7296391 0.9542003 
1 1 1   -9   13   33 f   16.328   0.4792  267.794   15.645  270.118   22.376  265.571   21.884   16.396   0.6823   16.259   0.6730 0.1375351 0.9583771 
1 1 1   -9   13   34 o   16.715   0.4802  280.793   16.053  281.417   22.799  280.180   22.608   16.733   0.6812   16.697   0.6770 0.3631592E-01 0.9604276 
1 1 1   -9   13   35 o   6.1372   0.8520   38.916   10.236   46.786   14.854   31.799   14.126   6.7947   1.0931   5.4796   1.3072 1.315075 1.703998 
1 1 1   -9   13   36 o   21.085   0.6194  450.534   23.944  443.475   43.464  453.609   28.689   20.928   1.0384   21.242   0.6753 -0.3139896 1.238702 
1 1 1   -9   13   37 o   32.793   0.6591  1075.99   40.138  1118.53   72.175  1056.95   48.295   33.192   1.0872   32.395   0.7454 0.7972832 1.318230 
1 1 1   -9   13   38 o   14.528   0.6662  213.074   17.711  214.943   32.448  212.281   21.138   14.538   1.1160   14.518   0.7280 0.2054691E-01 1.332436 
1 1 1   -9   13   39 o   17.127   0.5796  293.108   19.245  283.502   24.214  309.584   31.711   16.770   0.7220   17.483   0.9069 -0.7138271 1.159178 
1 1 1   -9   13   40 o   27.494   0.7274  762.687   39.997  762.687   39.997   0.0000   0.0000   27.494   0.7274  ?   ?       ?      ? 
1 1 1   -9   13   41 o   9.8267   0.9397   98.204   18.469   98.204   18.469   0.0000   0.0000   9.8267   0.9397  ?   ?       ?      ? 
1 1 1   -9   13   42 o   10.295   0.8392  102.963   16.031   93.044   19.002  127.457   29.861   9.5353   0.9964   11.055   1.3506 -1.519829 1.678338 
1 1 1   -9   13   43 o   9.5407   0.9948  104.655   15.781  114.598   18.734   80.360   29.284   10.597   0.8840   8.4847   1.7824 2.111953 1.989517 
1 1 1   -9   13   44 o   4.1217   1.1669   9.8520   13.347   6.6059   15.733   18.189   25.213   3.5167   1.4290   4.7267   1.8450 -1.210052 2.333702 
1 1 1   -9   13   45 o   22.904   0.6604  540.858   27.983  541.476   33.758  539.501   50.026   23.055   0.7321   22.753   1.0993 0.3021641 1.320783 
1 1 1   -9   13   46 o   15.588   0.7787  254.191   24.015  249.640   31.623  260.392   36.912   15.475   1.0217   15.702   1.1754 -0.2266788 1.557413 
1 1 1   -9   13   47 o   11.329   0.8718  135.997   19.366  126.916   24.739  150.366   31.121   10.912   1.1336   11.745   1.3248 -0.8333549 1.743593 
1 1 1   -9   13   48 f   3.6241   1.0418   8.7137   11.387   11.727   19.202   7.0793   14.143   3.9175   1.5834   3.3307   1.3543 0.5868583 2.083580 
1 1 1   -9   13   49 o   7.4801   0.9938   56.297   13.621   89.739   25.860   43.457   16.023   8.8362   1.4633   6.1240   1.3450 2.712217 1.987566 
1 1 1   -9   13   50 o   4.0912   1.0964   6.4448   12.284   40.429   23.560  -6.2431   14.396   5.5447   1.8297   2.6377   1.2084 2.907083 2.192787 
1 1 1   -9   14    1 o   67.176   0.8118  4521.67  109.048  4598.04  154.206  4445.27  154.229   67.744   1.1381   66.607   1.1578 1.137161 1.623506 
1 1 1   -9   14    2 o   98.455   1.1302  9729.89  222.549  9674.21  314.604  9785.66  314.861   98.172   1.6023   98.738   1.5944 -0.5656738 2.260448 
1 1 1   -9   14    3 o   73.003   0.8663  5342.22  126.458  5466.99  178.617  5216.83  179.060   73.860   1.2092   72.146   1.2410 1.713760 1.732646 
1 1 1   -9   14    4 o   77.168   0.9021  5969.36  139.223  6006.14  196.437  5932.24  197.348   77.408   1.2688   76.928   1.2827 0.4796982 1.804224 
1 1 1   -9   14    5 o   88.571   1.0179  7868.40  180.302  7837.93  254.367  7899.16  255.610   88.399   1.4387   88.743   1.4402 -0.3443604 2.035702 
1 1 1   -9   14    6 o   30.604   0.4932  937.331   30.182  941.579   42.360  932.951   43.013   30.675   0.6905   30.533   0.7044 0.1412868 0.9863542 
1 1 1   -9   14    7 o   9.4787   0.5824   87.712   10.506   97.033   18.262   83.100   12.845   9.8446   0.9275   9.1127   0.7048 0.7318583 1.164890 
1 1 1   -9   14    8 o   85.499   1.1953  7364.45  192.881  7262.33  332.159  7416.41  236.918   84.993   1.9540   86.005   1.3774 -1.011932 2.390693 
1 1 1   -9   14    9 o   29.541   0.5688  860.142   32.232  919.848   54.666  828.324   39.907   30.311   0.9017   28.771   0.6935 1.540682 1.137594 
1 1 1   -9   14   10 o   6.7889   0.7382   50.179   8.8177   38.666   15.198   56.021   10.826   6.0961   1.2869   7.4817   0.7235 -1.385592 1.476372 
1 1 1   -9   14   11 o   71.933   1.1927  5186.28  171.583   0.0000   0.0000  5186.28  171.583  ?   ?    71.933   1.1927      ?      ? 
1 1 1   -9   14   12 o   56.884   0.9889  3241.23  112.502   0.0000   0.0000  3241.23  112.502  ?   ?    56.884   0.9889      ?      ? 
1 1 1   -9   14   13 o   34.514   0.7249  1192.32   50.040   0.0000   0.0000  1192.32   50.040  ?   ?    34.514   0.7249      ?      ? 
1 1 1   -9   14   14 o   59.421   1.0250  3537.28  121.812   0.0000   0.0000  3537.28  121.812  ?   ?    59.421   1.0250      ?      ? 
1 1 1   -9   14   15 o   12.020   0.5373  147.203   12.076  152.204   14.807  137.269   20.870   12.333   0.6003   11.708   0.8913 0.6252670 1.074581 
1 1 1   -9   14   16 f   18.916   0.5099  356.843   18.296  353.988   22.505  362.409   31.424   18.808   0.5983   19.024   0.8259 -0.2160854 1.019836 
1 1 1   -9   14   17 o   5.5324   0.8199   33.973   8.7937   43.653   11.410   19.814   13.800   6.6016   0.8642   4.4631   1.3936 2.138573 1.639830 
1 1 1   -9   14   18 o   41.093   0.6724  1683.41   52.326  1665.36   64.210  1719.10   90.285   40.780   0.7873   41.406   1.0902 -0.6257744 1.344786 
1 1 1   -9   14   19 o   8.5368   0.5274   72.401   8.9661   82.164   13.332   64.338   12.115   9.0582   0.7359   8.0153   0.7558 1.042941 1.054850 
1 1 1   -9   14   20 o   65.258   0.7788  4273.20  101.603  4413.92  143.717  4132.60  143.659   66.336   1.0833   64.180   1.1192 2.155304 1.557564 
1 1 1   -9   14   21 o   37.843   0.5349  1434.72   40.484  1433.55   57.188  1435.90   57.318   37.828   0.7559   37.859   0.7570 -0.3083038E-01 1.069781 
1 1 1   -9   14   22 o   27.166   0.4673  739.195   25.387  744.224   36.018  734.230   35.789   27.257   0.6607   27.074   0.6610 0.1836452 0.9345584 
1 1 1   -9   14   23 o   15.052   0.4547  226.736   13.674  242.045   19.654  212.372   19.037   15.545   0.6322   14.560   0.6537 0.9848223 0.9094019 
1 1 1   -9   14   24 o   30.284   0.6137  922.329   34.662  925.746   42.065  915.101   61.181   30.391   0.6921   30.176   1.0137 0.2149677 1.227434 
1 1 1   -9   14   25 o   40.995   0.6926  1667.45   53.517  1624.88   65.144  1755.83   93.859   40.236   0.8095   41.755   1.1239 -1.519077 1.385121 
1 1 1   -9   14   26 o   11.794   0.6454  135.479   14.102  128.799   16.815  151.323   25.896   11.330   0.7421   12.259   1.0562 -0.9292765 1.290823 
1 1 1   -9   14   27 o   15.777   0.5983  247.285   17.399  242.921   20.800  257.452   31.747   15.563   0.6683   15.992   0.9926 -0.4297705 1.196587 
1 1 1   -9   14   28 o   14.377   0.5643  205.835   15.363  212.957   26.587  202.264   18.825   14.552   0.9135   14.201   0.6628 0.3513584 1.128598 
1 1 1   -9   14   29 o   17.227   0.5544  297.922   18.091  299.143   31.064  297.296   22.254   17.241   0.9009   17.214   0.6464 0.2669144E-01 1.108818 
1 1 1   -9   14   30 o   35.489   0.6351  1252.91   42.928  1316.29   73.647  1220.29   52.831   36.127   1.0193   34.851   0.7580 1.276428 1.270207 
1 1 1   -9   14   31 o   52.802   0.6765  2810.11   71.416  2737.13  101.264  2882.33  100.732   52.113   0.9716   53.490   0.9416 -1.377018 1.352978 
1 1 1   -9   14   32 o   36.302   0.5418  1325.50   39.334  1359.11   55.934  1292.63   55.324   36.759   0.7608   35.846   0.7717 0.9131889 1.083682 
1 1 1   -9   14   33 o   29.477   0.5022  873.839   29.596  858.140   42.163  889.088   41.555   29.213   0.7216   29.740   0.6986 -0.5272446 1.004408 
1 1 1   -9   14   34 o   13.974   0.5161  196.545   14.415  202.004   20.235  190.920   20.541   14.173   0.7138   13.775   0.7456 0.3978395 1.032228 
1 1 1   -9   14   35 o   23.057   0.4864  534.520   22.430  525.961   31.665  543.139   31.777   22.871   0.6923   23.243   0.6836 -0.3720875 0.9728914 
1 1 1   -9   14   36 o   8.6788   1.0669   78.447   18.075   70.373   25.062   87.199   26.091   8.1320   1.5979   9.2255   1.4141 -1.093489 2.133790 
1 1 1   -9   14   37 o   20.282   0.7464  417.426   30.276  412.310   42.725  422.587   42.909   20.156   1.0599   20.408   1.0513 -0.2520599 1.492844 
1 1 1   -9   14   38 o   6.2547   1.8426   41.960   24.608   41.960   24.608   0.0000   0.0000   6.2547   1.8426  ?   ?       ?      ? 
1 1 1   -9   14   39 o   13.138   0.7974  174.368   20.951  174.368   20.951   0.0000   0.0000   13.138   0.7974  ?   ?       ?      ? 
1 1 1   -9   14   40 o   18.127   0.7286  331.737   26.415  331.737   26.415   0.0000   0.0000   18.127   0.7286  ?   ?       ?      ? 
1 1 1   -9   14   41 o   37.382   0.5702  1417.07   42.628  1425.31   60.710  1409.06   59.868   37.487   0.8097   37.277   0.8030 0.2099533 1.140406 
1 1 1   -9   14   42 o   17.207   0.5142  300.079   17.682  297.448   25.427  302.543   24.604   17.129   0.7422   17.285   0.7117 -0.1555195 1.028331 
1 1 1   -9   14   43 o   7.8384   0.7643   63.477   11.977   65.376   17.219   61.697   16.671   7.9514   1.0828   7.7254   1.0790 0.2260590 1.528600 
1 1 1   -9   14   44 o   9.5740   0.6596   94.938   12.497   80.038   17.752  109.580   17.597   8.8014   1.0085   10.347   0.8504 -1.545193 1.319159 
1 1 1   -9   14   45 o   17.157   0.6014  294.320   19.899  332.547   33.636  273.738   24.681   17.943   0.9373   16.372   0.7538 1.571350 1.202782 
1 1 1   -9   14   46 o   4.3301   1.2145   13.096   15.395   6.2743   19.499   24.386   25.085   3.7272   1.5599   4.9330   1.8618 -1.205706 2.428937 
1 1 1   -9   14   47 o   6.5349   1.0355   52.163   13.611   31.676   21.243   66.429   17.727   5.1964   1.7383   7.8734   1.1258 -2.677018 2.071033 
1 1 1   -9   14   48 o   2.7597   0.9335 -21.7146   13.826 -26.2755   17.451 -14.0234   22.662   2.3765   1.1556   3.1429   1.4663 -0.7663534 1.866962 
1 1 1   -9   14   49 o   5.9965   1.1387   45.200   13.256   41.204   25.185   46.732   15.591   5.6128   1.8927   6.3802   1.2665 -0.7673850 2.277327 
1 1 1   -9   14   50 o   9.1808   0.9307   97.815   14.832   96.614   27.412   98.312   17.636   8.8011   1.6169   9.5605   0.9223 -0.7593594 1.861468 
1 1 1   -9   15    1 o   31.462   0.5151  990.648   32.400  1026.05   45.977  955.731   45.664   32.020   0.7179   30.903   0.7388 1.117294 1.030200 
1 1 1   -9   15    2 o   45.071   0.6150  2033.76   55.423  2083.85   78.446  1983.85   78.312   45.626   0.8597   44.516   0.8796 1.109272 1.229930 
1 1 1   -9   15    3 o   56.848   0.8703  3233.22   93.739  3255.16  161.007  3221.97  115.294   56.974   1.4130   56.721   1.0163 0.2528877 1.740530 
1 1 1   -9   15    4 o   86.108   1.2209  7548.33  197.254  7143.37  339.875  7754.01  242.222   84.276   2.0164   87.939   1.3772 -3.662560 2.441869 
1 1 1   -9   15    5 o   45.493   0.7434  2075.46   64.148  2064.85  109.632  2080.98   79.102   45.393   1.2076   45.593   0.8675 -0.2000847 1.486871 
1 1 1   -9   15    6 o   21.342   0.5370  452.559   21.893  466.945   37.188  444.929   27.084   21.597   0.8609   21.087   0.6422 0.5101624 1.074078 
1 1 1   -9   15    7 o   64.350   0.9425  4160.67  114.704  4126.39  197.003  4178.25  141.084   64.120   1.5362   64.580   1.0923 -0.4597626 1.884964 
1 1 1   -9   15    8 o   7.3330   0.6498   53.946   9.1031   53.506   15.310   54.187   11.322   7.3083   1.0474   7.3577   0.7694 -0.4937077E-01 1.299629 
1 1 1   -9   15    9 o   71.446   1.0282  5140.28  138.791  5068.58  238.493  5176.99  170.667   71.026   1.6789   71.866   1.1874 -0.8404160 2.056378 
1 1 1   -9   15   10 o   18.991   0.4272  363.443   16.104  389.878   22.019  333.036   23.615   19.740   0.5577   18.243   0.6473 1.497347 0.8543937 
1 1 1   -9   15   11 o   22.275   0.5098  487.999   22.106  533.294   36.301  461.301   27.869   23.081   0.7864   21.470   0.6490 1.610649 1.019634 
1 1 1   -9   15   12 o   93.369   1.2975  8798.76  228.705  8675.10  393.524  8861.82  281.039   92.782   2.1207   93.957   1.4956 -1.174774 2.595016 
1 1 1   -9   15   13 o   49.901   0.7687  2503.60   72.816  2468.81  123.932  2521.94   89.986   49.619   1.2488   50.183   0.8966 -0.5645599 1.537356 
1 1 1   -9   15   14 o   38.282   0.6492  1473.16   47.309  1450.78   80.019  1485.18   58.659   38.047   1.0516   38.516   0.7615 -0.4685173 1.298336 
1 1 1   -9   15   15 f   22.464   0.5282  504.506   22.212  503.143   27.000  507.361   39.070   22.422   0.6021   22.506   0.8680 -0.8433151E-01 1.056348 
1 1 1   -9   15   16 o   32.762   0.6237  1100.64   37.881  1147.01   46.214  1005.69   66.133   33.850   0.6826   31.674   1.0439 2.175694 1.247317 
1 1 1   -9   15   17 o   24.254   0.5458  596.292   24.888  610.930   30.591  567.640   42.800   24.706   0.6191   23.802   0.8991 0.9035225 1.091635 
1 1 1   -9   15   18 o   60.966   0.9015  3737.56  103.605  3748.04  126.976  3716.67  179.207   61.137   1.0385   60.795   1.4739 0.3414421 1.802957 
1 1 1   -9   15   19 o   52.437   0.6574  2757.09   68.903  2867.05   97.441  2647.12   97.446   53.485   0.9109   51.388   0.9481 2.097176 1.314813 
1 1 1   -9   15   20 o   56.981   0.6996  3257.95   79.716  3190.02  112.684  3326.00  112.786   56.385   0.9992   57.578   0.9794 -1.192997 1.399199 
1 1 1   -9   15   21 o   18.847   0.4391  355.741   16.552  358.466   23.525  353.069   23.292   18.919   0.6217   18.776   0.6203 0.1428986 0.8782205 
1 1 1   -9   15   22 o   44.879   0.5935  2020.13   53.274  2020.50   75.414  2019.76   75.269   44.883   0.8401   44.875   0.8387 0.7953644E-02 1.187074 
1 1 1   -9   15   23 o   37.851   0.5400  1436.84   40.872  1422.32   57.968  1451.20   57.637   37.659   0.7696   38.042   0.7576 -0.3821335 1.079916 
1 1 1   -9   15   24 o   25.908   0.4660  672.907   24.131  705.552   34.300  640.916   33.954   26.531   0.6464   25.284   0.6715 1.246799 0.9320338 
1 1 1   -9   15   25 o   20.785   0.5675  425.408   22.022  411.247   26.518  456.884   39.534   20.252   0.6547   21.318   0.9273 -1.065741 1.135079 
1 1 1   -9   15   26 o   11.399   0.6923  137.169   13.957  145.601   16.586  116.711   25.834   12.047   0.6884   10.751   1.2015 1.296182 1.384694 
1 1 1   -9   15   27 o   19.277   0.5800  363.906   20.731  349.212   24.780  398.179   37.844   18.660   0.6640   19.895   0.9511 -1.234840 1.159960 
1 1 1   -9   15   28 o   13.673   0.5673  189.441   14.692  182.921   24.978  192.889   18.166   13.480   0.9265   13.865   0.6551 -0.3852396 1.134683 
1 1 1   -9   15   29 o   18.482   0.5514  343.001   19.295  344.347   33.164  342.313   23.724   18.494   0.8966   18.470   0.6422 0.2463150E-01 1.102887 
1 1 1   -9   15   30 o   6.3314   0.9483   42.693   11.357   37.050   19.065   45.798   14.140   5.9248   1.5799   6.7379   1.0493 -0.8130941 1.896617 
1 1 1   -9   15   31 o   42.113   0.5870  1786.25   49.428  1742.84   70.121  1829.12   69.685   41.600   0.8428   42.626   0.8174 -1.026150 1.174090 
1 1 1   -9   15   32 o   14.206   0.5047  202.787   14.336  198.924   20.006  206.865   20.555   14.067   0.7111   14.344   0.7165 -0.2774582 1.009443 
1 1 1   -9   15   33 o   4.8822   1.0959   25.082   11.955   29.843   14.126   13.066   22.443   5.3092   1.3324   4.4551   1.7402 0.8541017 2.191767 
1 1 1   -9   15   34 o   14.219   0.6574  201.080   17.172  196.488   20.458  212.031   31.594   13.975   0.7319   14.463   1.0922 -0.4885798 1.314767 
1 1 1   -9   15   35 o   3.0441   0.9944 -18.4059   14.299 -28.0615   19.269  -6.5715   21.333   2.6142   1.2571   3.4740   1.5412 -0.8597884 1.988854 
1 1 1   -9   15   36 o   12.263   0.8534  153.488   20.897  159.112   29.125  147.522   30.000   12.502   1.1648   12.023   1.2476 0.4795237 1.706819 
1 1 1   -9   15   37 o   14.428   0.8186  212.221   23.521  187.734   32.864  237.937   33.678   13.562   1.2116   15.295   1.1010 -1.733118 1.637117 
1 1 1   -9   15   38 o   16.771   0.5879  277.800   19.183  258.068   24.104  311.886   31.680   15.993   0.7536   17.548   0.9026 -1.555017 1.175845 
1 1 1   -9   15   39 o   17.335   0.5915  303.125   19.931  299.791   25.305  308.574   32.347   17.234   0.7342   17.437   0.9276 -0.2025509 1.182944 
1 1 1   -9   15   40 o   11.749   0.6707  140.936   15.423  142.781   19.947  138.194   24.321   11.867   0.8405   11.631   1.0456 0.2359428 1.341483 
1 1 1   -9   15   41 o   14.061   0.5435  200.365   15.269  212.794   21.878  188.562   21.320   14.489   0.7550   13.633   0.7820 0.8565741 1.086942 
1 1 1   -9   15   42 o   6.1482   0.9489   40.789   11.351   47.314   16.573   35.022   15.580   6.6296   1.2963   5.6669   1.3861 0.9627032 1.897841 
1 1 1   -9   15   43 o   14.265   0.6413  208.115   17.481  211.030   29.480  206.534   21.710   14.289   1.0315   14.241   0.7622 0.4773331E-01 1.282596 
1 1 1   -9   15   44 o   2.4911   0.8197 -17.2992   10.917 -47.1046   18.620  -1.6862   13.477   2.1369   1.0668   2.8454   1.2449 -0.7085743 1.639469 
1 1 1   -9   15   45 o   4.2843   1.0636   18.726   11.584   10.307   18.706   23.963   14.753   3.8986   1.5673   4.6701   1.4381 -0.7715132 2.127103 
1 1 1   -9   15   46 o   9.8385   0.7832  100.465   15.197  118.168   24.065   88.722   19.600   10.523   1.1434   9.1538   1.0706 1.369298 1.566397 
1 1 1   -9   15   47 o   10.769   0.7468  123.457   15.673  123.939   25.087  123.148   20.072   10.710   1.1712   10.828   0.9269 -0.1175966 1.493611 
1 1 1   -9   15   48 o   3.9665   1.1133   14.229   13.136   4.4175   23.585   18.641   15.817   3.7844   1.6516   4.1485   1.4934 -0.3641405 2.226605 
1 1 1   -9   15   49 o   3.3976   1.0435  -1.5674   11.868   18.519   23.091  -8.7779   13.835   4.3089   1.7382   2.4863   1.1552 1.822595 2.087062 
1 1 1   -9   16    1 f   79.450   1.1380  6362.64  170.358  6268.99  294.272  6409.85  208.928   78.951   1.8636   79.949   1.3066 -0.9980087 2.276061 
1 1 1   -9   16    2 o   25.828   0.5824  671.537   28.386  656.511   48.793  679.224   34.901   25.603   0.9529   26.052   0.6698 -0.4490013 1.164738 
1 1 1   -9   16    3 o   78.166   1.1103  6088.71  164.641  6280.28  283.699  5991.44  202.168   79.037   1.7947   77.295   1.3078 1.742386 2.220657 
1 1 1   -9   16    4 o   47.429   0.7567  2252.30   68.043  2258.50  116.603  2249.09   83.788   47.464   1.2283   47.394   0.8840 0.7007217E-01 1.513345 
1 1 1   -9   16    5 o   95.171   1.3379  9137.74  240.267  9036.54  414.126  9189.09  294.991   94.676   2.1871   95.666   1.5418 -0.9904785 2.675883 
1 1 1   -9   16    6 o   23.576   0.4560  557.034   21.470  582.899   30.073  530.146   30.661   24.135   0.6230   23.016   0.6661 1.119116 0.9120424 
1 1 1   -9   16    7 o   52.224   0.6625  2734.17   69.127  2834.38   96.938  2630.48   98.604   53.200   0.9111   51.247   0.9621 1.953568 1.324984 
1 1 1   -9   16    8 o   35.975   0.5254  1297.89   37.727  1353.82   52.531  1238.32   54.215   36.778   0.7142   35.172   0.7707 1.606350 1.050742 
1 1 1   -9   16    9 o   81.772   0.9395  6706.40  153.641  6651.93  215.910  6762.27  218.679   81.436   1.3256   82.107   1.3317 -0.6715088 1.879003 
1 1 1   -9   16   10 o   18.595   0.5026  345.646   18.181  347.845   29.388  344.283   23.142   18.641   0.7883   18.549   0.6238 0.9198189E-01 1.005252 
1 1 1   -9   16   11 o   30.142   0.5733  907.588   33.282  917.115   55.207  902.148   41.714   30.261   0.9122   30.023   0.6947 0.2383823 1.146608 
1 1 1   -9   16   12 o   21.361   0.5265  464.083   21.657  428.518   35.075  485.996   27.531   20.686   0.8478   22.037   0.6247 -1.350946 1.053089 
1 1 1   -9   16   13 o   19.337   0.5037  373.823   18.946  376.581   30.648  372.118   24.103   19.393   0.7902   19.282   0.6250 0.1104221 1.007493 
1 1 1   -9   16   14 o   25.434   0.5871  676.371   26.995  720.493   32.542  579.020   48.338   26.831   0.6064   24.036   1.0055 2.795033 1.174248 
1 1 1   -9   16   15 o   64.846   0.9582  4242.48  116.346  4279.03  141.885  4167.44  203.274   65.324   1.0860   64.368   1.5790 0.9562531 1.916419 
1 1 1   -9   16   16 o   51.466   0.8143  2693.56   78.179  2760.96   95.436  2556.07  136.309   52.490   0.9091   50.441   1.3512 2.048679 1.628527 
1 1 1   -9   16   17 o   39.454   0.6596  1548.90   49.192  1526.38   60.189  1594.21   85.368   39.039   0.7709   39.868   1.0706 -0.8295860 1.319280 
1 1 1   -9   16   18 o   51.223   0.6475  2630.85   66.319  2692.42   93.632  2568.86   93.949   51.827   0.9033   50.620   0.9280 1.206509 1.295040 
1 1 1   -9   16   19 o   19.989   0.4318  400.031   17.263  407.147   24.569  393.093   24.259   20.164   0.6092   19.813   0.6122 0.3512020 0.8636958 
1 1 1   -9   16   20 o   33.007   0.5005  1091.87   33.028  1057.03   46.675  1126.81   46.743   32.479   0.7185   33.535   0.6969 -1.056919 1.000997 
1 1 1   -9   16   21 o   15.165   0.4487  230.430   13.600  242.362   19.321  218.712   19.146   15.555   0.6211   14.775   0.6479 0.7795115 0.8974957 
1 1 1   -9   16   22 o   21.344   0.4449  456.400   18.977  481.070   27.050  432.490   26.630   21.912   0.6172   20.775   0.6409 1.137373 0.8898076 
1 1 1   -9   16   23 o   37.244   0.5363  1391.83   39.944  1374.33   56.680  1409.10   56.301   37.010   0.7657   37.478   0.7511 -0.4675789 1.072634 
1 1 1   -9   16   24 o   8.4809   0.5784   72.483   9.5911   93.470   13.957   53.704   13.202   9.6522   0.7230   7.3096   0.9031 2.342565 1.156832 
1 1 1   -9   16   25 o   16.705   0.5867  276.085   18.001  269.813   21.438  291.078   33.147   16.402   0.6535   17.007   0.9745 -0.6042557 1.173362 
1 1 1   -9   16   26 o   15.403   0.5977  236.384   16.959  233.327   20.289  243.472   30.897   15.253   0.6651   15.553   0.9933 -0.3000612 1.195395 
1 1 1   -9   16   27 o   46.732   0.7559  2180.58   66.600  2136.89   81.200  2270.37  116.420   46.089   0.8809   47.375   1.2287 -1.285183 1.511860 
1 1 1   -9   16   28 o   17.646   0.6241  328.274   19.832  351.000   23.886  277.837   35.584   18.703   0.6385   16.588   1.0725 2.114515 1.248237 
1 1 1   -9   16   29 o   34.157   0.7486  1178.82   51.030  1209.88   70.447  1144.53   74.020   34.643   1.0167   33.672   1.0991 0.9714012 1.497285 
1 1 1   -9   16   30 o   43.932   0.8575  1959.78   75.242  1998.71  104.429  1917.75  108.505   44.405   1.1759   43.459   1.2484 0.9458427 1.714951 
1 1 1   -9   16   31 o   12.134   0.7748  147.713   18.576  140.814   24.218  157.573   28.953   11.803   1.0260   12.466   1.1612 -0.6637487 1.549545 
1 1 1   -9   16   32 o   7.6897   0.9796   59.753   15.065   59.753   15.065   0.0000   0.0000   7.6897   0.9796  ?   ?       ?      ? 
1 1 1   -9   16   33 o   41.007   0.8254  1694.51   67.692  1694.51   67.692   0.0000   0.0000   41.007   0.8254  ?   ?       ?      ? 
1 1 1   -9   16   34 o   34.793   0.6769  1218.24   44.100  1208.47   53.573  1238.79   77.670   34.642   0.7732   34.945   1.1113 -0.3027000 1.353859 
1 1 1   -9   16   35 o   10.790   0.7919  121.895   15.537  109.391   27.861  127.539   18.718   10.338   1.3475   11.243   0.8324 -0.9049368 1.583883 
1 1 1   -9   16   36 o   13.549   0.6852  184.443   17.230  189.899   30.941  181.990   20.743   13.662   1.1324   13.436   0.7719 0.2257299 1.370467 
1 1 1   -9   16   37 o   29.027   0.7398  858.787   42.703  837.384   63.415  876.546   57.763   28.667   1.1061   29.387   0.9828 -0.7202682 1.479599 
1 1 1   -9   16   38 o   19.122   0.6036  371.856   21.966  376.011   27.268  364.175   37.074   19.311   0.7060   18.932   0.9791 0.3784542 1.207125 
1 1 1   -9   16   39 o   19.652   0.5959  391.606   22.405  392.264   27.912  390.413   37.570   19.714   0.7079   19.591   0.9588 0.1222458 1.191870 
1 1 1   -9   16   40 o   12.463   0.5811  157.701   14.485  160.051   20.582  155.395   20.388   12.556   0.8196   12.371   0.8241 0.1849718 1.162268 
1 1 1   -9   16   41 o   13.253   0.5614  178.441   14.876  179.370   21.268  177.551   20.815   13.285   0.8005   13.221   0.7872 0.6403065E-01 1.122716 
1 1 1   -9   16   42 o   13.166   0.6666  180.823   16.655  168.277   27.836  187.818   20.785   12.746   1.0920   13.586   0.7650 -0.8398285 1.333253 
1 1 1   -9   16   43 o   8.3518   0.8366   71.512   13.445   78.503   22.696   67.733   16.688   8.6153   1.3172   8.0882   1.0316 0.5270796 1.673102 
1 1 1   -9   16   44 o   8.8679   0.7157   71.755   11.689  109.881   22.618   57.863   13.653   10.247   1.1037   7.4889   0.9116 2.757936 1.431448 
1 1 1   -9   16   45 o   12.859   0.6773  179.622   16.354  146.392   26.657  199.678   20.709   11.760   1.1334   13.957   0.7419 -2.196728 1.354600 
1 1 1   -9   16   46 o   4.7494   1.0552   25.637   12.653   5.9244   19.895   39.027   16.397   3.6811   1.5600   5.8178   1.4214 -2.136612 2.110389 
1 1 1   -9   16   47 o   7.4956   0.9568   63.499   13.657   62.761   21.708   63.983   17.569   7.3020   1.5352   7.6892   1.1425 -0.3871555 1.913612 
1 1 1   -9   16   48 o   6.9168   1.1117   53.524   14.273   75.331   25.602   43.690   17.193   7.7823   1.6930   6.0512   1.4413 1.731123 2.223416 
1 1 1   -9   16   49 o   8.6104   0.9532   86.015   14.168   87.500   26.633   85.430   16.732   8.3215   1.6585   8.8994   0.9401 -0.5779095 1.906378 
1 1 1   -9   17    1 o   62.856   0.7750  3959.02   97.424  3993.42  138.024  3924.86  137.534   63.128   1.0932   62.583   1.0988 0.5449295 1.549997 
1 1 1   -9   17    2 o   41.014   0.5793  1685.40   47.440  1805.91   67.333  1566.61   66.850   42.473   0.7927   39.556   0.8450 2.916973 1.158592 
1 1 1   -9   17    3 o   29.693   0.5021  882.288   29.812  898.248   42.430  866.725   41.898   29.958   0.7082   29.427   0.7119 0.5305042 1.004124 
1 1 1   -9   17    4 o   42.976   0.5948  1849.72   51.107  1893.49   72.055  1805.41   72.501   43.489   0.8284   42.463   0.8537 1.025078 1.189572 
1 1 1   -9   17    5 o   38.451   0.5491  1480.67   42.209  1516.45   59.365  1444.09   60.025   38.922   0.7626   37.981   0.7902 0.9413528 1.098187 
1 1 1   -9   17    6 o   55.568   0.6921  3094.83   76.868  3185.11  108.012  3002.19  109.418   56.392   0.9577   54.745   0.9993 1.647141 1.384148 
1 1 1   -9   17    7 o   31.273   0.5033  981.285   31.400  1035.09   43.774  924.250   45.067   32.160   0.6806   30.387   0.7416 1.773020 1.006522 
1 1 1   -9   17    8 o   75.511   0.8832  5723.13  133.269  5928.73  187.270  5512.17  189.694   76.892   1.2177   74.131   1.2795 2.761124 1.766330 
1 1 1   -9   17    9 o   13.876   0.4390  193.408   12.102  199.691   16.361  185.817   17.983   14.126   0.5791   13.626   0.6599 0.5009527 0.8779812 
1 1 1   -9   17   10 o   54.335   0.8186  2941.44   84.999  3025.73  144.105  2896.46  105.259   54.906   1.3123   53.764   0.9789 1.142269 1.637162 
1 1 1   -9   17   11 o   14.045   0.4925  194.250   13.628  215.530   21.601  180.179   17.566   14.672   0.7361   13.417   0.6546 1.255466 0.9850869 
1 1 1   -9   17   12 o   53.108   0.8077  2831.68   81.642  2818.97  138.535  2838.43  101.056   52.993   1.3071   53.224   0.9494 -0.2302856 1.615478 
1 1 1   -9   17   13 o   12.547   0.5191  159.649   12.729  147.206   19.818  168.387   16.607   12.123   0.8174   12.970   0.6402 -0.8468218 1.038221 
1 1 1   -9   17   14 o   69.549   1.1682  4872.82  162.408  4971.63  227.520  4770.17  231.901   70.278   1.6187   68.820   1.6848 1.457458 2.336434 
1 1 1   -9   17   15 o   52.330   0.8039  2738.72   78.909  2722.24   96.023  2773.01  138.483   52.118   0.9212   52.542   1.3178 -0.4238548 1.607884 
1 1 1   -9   17   16 o   30.764   0.5975  957.565   34.272  974.557   41.732  922.362   60.067   31.198   0.6688   30.329   0.9903 0.8694115 1.194951 
1 1 1   -9   17   17 o   50.629   0.8020  2608.78   75.846  2673.89   92.694  2476.88  131.934   51.639   0.8975   49.619   1.3295 2.020020 1.604084 
1 1 1   -9   17   18 o   29.089   0.4727  848.585   27.461  898.752   38.757  798.012   38.914   29.955   0.6469   28.223   0.6894 1.731777 0.9453994 
1 1 1   -9   17   19 o   13.815   0.4390  191.262   12.122  188.074   17.380  194.282   16.915   13.703   0.6342   13.928   0.6072 -0.2253094 0.8780323 
1 1 1   -9   17   20 o   26.023   0.4592  678.825   23.879  711.684   33.803  646.094   33.737   26.653   0.6341   25.393   0.6643 1.260153 0.9183798 
1 1 1   -9   17   21 o   11.318   0.4790  128.327   10.835  135.745   15.518  121.273   15.134   11.637   0.6667   10.999   0.6880 0.6386414 0.9580548 
1 1 1   -9   17   22 o   34.115   0.5129  1167.91   34.967  1117.18   49.439  1218.68   49.463   33.371   0.7408   34.859   0.7095 -1.487652 1.025708 
1 1 1   -9   17   23 o   16.756   0.4504  281.441   15.091  271.989   21.195  291.159   21.491   16.470   0.6434   17.042   0.6305 -0.5714493 0.9008703 
1 1 1   -9   17   24 o   48.390   0.6313  2354.35   61.091  2328.97   86.602  2379.48   86.190   48.129   0.8997   48.652   0.8858 -0.5231094 1.262564 
1 1 1   -9   17   25 f   31.605   0.6218  992.630   36.831  971.966   44.635  1036.72   65.197   31.123   0.7171   32.087   1.0159 -0.9645786 1.243516 
1 1 1   -9   17   26 o   15.094   0.5915  223.279   16.595  213.977   19.874  244.706   30.162   14.602   0.6805   15.587   0.9676 -0.9848318 1.182932 
1 1 1   -9   17   27 o   29.470   0.6075  859.979   33.648  834.432   40.809  914.226   59.467   28.826   0.7079   30.113   0.9874 -1.287237 1.214900 
1 1 1   -9   17   28 f   32.797   0.6479  1087.71   39.629  1096.75   48.158  1068.77   69.745   33.049   0.7286   32.546   1.0715 0.5025215 1.295733 
1 1 1   -9   17   29 o   6.4825   1.1171   44.471   14.222   43.136   18.694   46.304   21.912   6.3746   1.4926   6.5903   1.6626 -0.2157350 2.234281 
1 1 1   -9   17   30 o   30.590   0.7161  942.716   43.745  887.531   59.956  1005.53   63.968   29.636   1.0115   31.544   1.0140 -1.907879 1.432238 
1 1 1   -9   17   31 o   29.542   0.6118  888.146   34.205  853.436   58.137  906.523   42.302   29.056   1.0004   30.027   0.7044 -0.9718456 1.223542 
1 1 1   -9   17   32 o   35.772   0.5427  1288.09   38.822  1290.69   55.174  1285.54   54.637   35.807   0.7704   35.738   0.7644 0.6963730E-01 1.085305 
1 1 1   -9   17   33 o   12.553   0.5471  159.383   13.622  135.398   19.183  183.777   19.347   11.590   0.8276   13.516   0.7157 -1.926258 1.094125 
1 1 1   -9   17   34 o   40.048   0.7275  1623.56   54.127  1630.53   96.397  1620.35   65.412   40.012   1.2046   40.084   0.8159 -0.7202911E-01 1.454923 
1 1 1   -9   17   35 o   23.164   0.6379  549.337   26.996  524.990   48.914  560.001   32.373   22.737   1.0756   23.590   0.6862 -0.8527565 1.275849 
1 1 1   -9   17   36 o   26.170   0.6623  710.430   31.479  653.420   56.978  735.476   37.766   25.320   1.1252   27.020   0.6989 -1.699888 1.324542 
1 1 1   -9   17   37 o   23.396   0.5817  543.666   26.345  516.720   32.957  591.358   43.846   22.634   0.7280   24.157   0.9075 -1.522581 1.163469 
1 1 1   -9   17   38 o   5.5276   1.1222   31.697   12.690   28.385   15.891   37.525   21.084   5.1584   1.4693   5.8967   1.6966 -0.7383432 2.244385 
1 1 1   -9   17   39 o   21.198   0.6040  457.918   24.421  461.603   30.371  451.175   41.081   21.369   0.7106   21.026   0.9769 0.3429737 1.208005 
1 1 1   -9   17   40 o   4.3557   1.0612   18.677   11.189   19.006   15.236   18.292   16.486   4.3560   1.4721   4.3553   1.5290 0.7433891E-03 2.122479 
1 1 1   -9   17   41 o   9.4728   0.7833   91.158   14.541  101.098   23.448   84.947   18.535   9.8608   1.1890   9.0848   1.0201 0.7760143 1.566603 
1 1 1   -9   17   42 o   10.628   0.7575  121.069   15.244  102.813   24.812  132.137   19.320   9.8928   1.2541   11.364   0.8501 -1.471087 1.515014 
1 1 1   -9   17   43 o   7.1275   0.9064   52.319   11.684   61.031   21.472   48.654   13.926   7.4067   1.5009   6.8482   1.0167 0.5584211 1.812885 
1 1 1   -9   17   44 o   9.9422   0.7517  109.828   12.921   89.851   24.227  117.770   15.275   9.1464   1.3244   10.738   0.7113 -1.591763 1.503302 
1 1 1   -9   17   45 o   5.1111   0.9975   25.155   10.163   45.981   18.660   16.370   12.119   6.3006   1.5020   3.9216   1.3129 2.379004 1.994965 
1 1 1   -9   17   46 o   6.5614   0.9540   56.442   10.841   32.076   21.126   65.153   12.631   5.1997   1.7335   7.9232   0.7971 -2.723502 1.907946 
1 1 1   -9   17   47 o   9.5036   0.8620   94.172   15.718  121.169   27.325   80.822   19.215   10.389   1.3151   8.6183   1.1148 1.770658 1.723997 
1 1 1   -9   17   48 o   4.0971   1.1361   12.786   12.871   30.862   23.384   4.9309   15.416   4.9613   1.8113   3.2330   1.3718 1.728259 2.272142 
1 1 1   -9   18    1 o   46.382   0.7699  2143.70   67.018  2193.20  117.786  2120.01   81.496   46.758   1.2595   46.007   0.8857 0.7500801 1.539768 
1 1 1   -9   18    2 o   48.564   0.7739  2312.14   71.113  2522.54  124.744  2210.85   86.554   50.147   1.2438   46.980   0.9212 3.167492 1.547760 
1 1 1   -9   18    3 o   46.715   0.7540  2134.09   66.764  2351.75  116.942  2028.83   81.320   48.424   1.2075   45.006   0.9034 3.418034 1.508063 
1 1 1   -9   18    4 o   34.910   0.6474  1210.79   42.674  1251.07   74.281  1190.95   52.137   35.330   1.0512   34.490   0.7558 0.8404770 1.294744 
1 1 1   -9   18    5 o   4.8994   0.8195   24.243   7.7281   28.880   12.639   21.473   9.7665   5.2610   1.2242   4.5378   1.0898 0.7231278 1.639019 
1 1 1   -9   18    6 o   56.981   0.7147  3257.67   81.347  3413.33  114.378  3098.35  115.717   58.364   0.9799   55.598   1.0407 2.765339 1.429373 
1 1 1   -9   18    7 o   42.308   0.5822  1794.59   49.209  1855.48   68.799  1730.80   70.413   43.046   0.7991   41.571   0.8469 1.474960 1.164422 
1 1 1   -9   18    8 o   52.513   0.6734  2765.22   70.666  2832.92   98.765  2694.22  101.150   53.175   0.9287   51.852   0.9754 1.323097 1.346775 
1 1 1   -9   18    9 o   16.601   0.5053  275.914   16.384  275.830   26.155  275.969   21.018   16.597   0.7880   16.605   0.6329 -0.8279800E-02 1.010671 
1 1 1   -9   18   10 o   18.558   0.4915  337.012   17.950  388.022   28.661  304.094   23.024   19.686   0.7280   17.429   0.6605 2.256678 0.9829506 
1 1 1   -9   18   11 o   53.765   0.8206  2917.36   83.895  2844.69  141.849  2956.45  104.043   53.219   1.3327   54.312   0.9578 -1.092705 1.641189 
1 1 1   -9   18   12 o   48.720   0.7566  2374.11   70.418  2402.34  118.996  2358.89   87.356   48.921   1.2162   48.518   0.9002 0.4030190 1.513137 
1 1 1   -9   18   13 o   52.825   0.8575  2869.93   83.134  2983.73  100.550  2624.06  147.793   54.564   0.9214   51.087   1.4465 3.476276 1.715018 
1 1 1   -9   18   14 o   15.550   0.5137  238.031   14.836  231.337   17.802  253.250   26.841   15.202   0.5855   15.898   0.8442 -0.6954498 1.027347 
1 1 1   -9   18   15 o   36.107   0.6632  1331.14   44.214  1371.48   53.585  1245.10   78.260   37.001   0.7241   35.213   1.1113 1.788250 1.326351 
1 1 1   -9   18   16 o   24.405   0.5674  612.266   25.561  638.989   31.091  556.532   44.901   25.260   0.6154   23.550   0.9533 1.710009 1.134707 
1 1 1   -9   18   17 f   5.3133   0.6887   28.671   7.1474   32.808   10.500   25.098   9.7572   5.7181   0.9181   4.9084   1.0269 0.8096633 1.377483 
1 1 1   -9   18   18 o   76.416   0.8923  5881.22  136.341  5999.58  192.516  5762.12  193.117   77.193   1.2470   75.638   1.2766 1.555397 1.784549 
1 1 1   -9   18   19 f   12.465   0.4680  156.131   11.631  162.261   16.022  149.303   16.910   12.726   0.6295   12.205   0.6928 0.5212336 0.9360851 
1 1 1   -9   18   20 o   28.405   0.4749  808.870   26.970  783.529   37.979  834.649   38.306   27.956   0.6793   28.855   0.6638 -0.8992233 0.9497451 
1 1 1   -9   18   21 o   23.717   0.4533  563.858   21.499  556.232   30.302  571.587   30.507   23.555   0.6432   23.878   0.6388 -0.3233051 0.9065187 
1 1 1   -9   18   22 o   9.1925   0.7275   84.279   12.002   83.264   14.102   86.948   22.861   9.1069   0.7742   9.2782   1.2320 -0.1712599 1.455055 
1 1 1   -9   18   23 o   47.518   0.7688  2267.66   68.714  2252.23   83.852  2299.21  119.895   47.335   0.8857   47.701   1.2567 -0.3663635 1.537500 
1 1 1   -9   18   24 o   8.5523   0.7472   70.226   11.698   65.535   13.773   82.370   22.160   8.0753   0.8528   9.0294   1.2271 -0.9540806 1.494357 
1 1 1   -9   18   25 o   17.344   0.5766  300.145   18.512  296.522   22.237  308.324   33.411   17.191   0.6468   17.496   0.9548 -0.3045998 1.153266 
1 1 1   -9   18   26 o   18.209   0.5687  321.611   19.402  301.631   23.308  366.691   35.011   17.335   0.6723   19.083   0.9174 -1.747538 1.137333 
1 1 1   -9   18   27 o   35.512   0.6736  1286.53   44.480  1316.27   54.129  1224.68   78.055   36.201   0.7476   34.823   1.1207 1.377697 1.347219 
1 1 1   -9   18   28 o   19.723   0.5781  380.932   21.335  362.754   25.669  421.548   38.370   19.003   0.6754   20.443   0.9385 -1.439623 1.156215 
1 1 1   -9   18   29 o   11.174   0.6960  124.906   14.178  123.214   16.830  129.042   26.309   11.067   0.7604   11.281   1.1661 -0.2137327 1.392094 
1 1 1   -9   18   30 o   18.933   0.5613  359.123   20.382  367.264   34.218  354.647   25.374   19.081   0.8967   18.785   0.6754 0.2953262 1.122561 
1 1 1   -9   18   31 o   3.1645   0.8830  -0.5800   10.150 -28.3782   16.948   14.966   12.674   2.3643   1.1471   3.9646   1.3426 -1.600289 1.765942 
1 1 1   -9   18   32 o   13.586   0.6006  188.037   15.660  179.044   25.765  193.306   19.721   13.309   0.9680   13.863   0.7113 -0.5542288 1.201219 
1 1 1   -9   18   33 o   16.504   0.4951  274.053   16.341  273.323   23.232  274.769   22.988   16.481   0.7048   16.526   0.6955 -0.4487419E-01 0.9901790 
1 1 1   -9   18   34 o   27.103   0.6518  756.251   32.272  709.226   58.178  777.153   38.787   26.419   1.1011   27.788   0.6979 -1.368420 1.303620 
1 1 1   -9   18   35 o   9.7425   0.8280   98.158   14.753   93.510   26.620  100.219   17.724   9.5326   1.3963   9.9524   0.8904 -0.4197397 1.656034 
1 1 1   -9   18   36 o   12.614   0.7421  162.694   16.996  159.977   31.327  163.827   20.233   12.492   1.2538   12.735   0.7943 -0.2430992 1.484271 
1 1 1   -9   18   37 o   14.453   0.7236  213.849   20.670  174.949   28.974  254.163   29.496   13.086   1.1071   15.821   0.9322 -2.735650 1.447261 
1 1 1   -9   18   38 o   6.7999   0.9928   44.635   13.107   29.165   16.314   72.800   22.012   5.2135   1.4900   8.3863   1.3124 -3.172711 1.985601 
1 1 1   -9   18   39 o   4.2876   1.0578   10.955   12.298   33.678   19.557  -3.9059   15.816   5.5634   1.6437   3.0118   1.3320 2.551592 2.115648 
1 1 1   -9   18   40 o   10.681   0.7361  116.180   15.316  122.726   24.905  112.198   19.422   10.889   1.1436   10.472   0.9273 0.4166365 1.472291 
1 1 1   -9   18   41 o   5.6376   1.1135   33.922   12.965   44.618   20.473   26.762   16.751   6.3088   1.6156   4.9664   1.5329 1.342399 2.227067 
1 1 1   -9   18   42 o   2.9396   0.9364  -6.2474   11.572 -12.6093   18.390  -2.0770   14.890   2.9063   1.3439   2.9729   1.3044 -0.6661582E-01 1.872843 
1 1 1   -9   18   43 o   5.5201   1.0500   33.026   11.118   37.528   20.415   31.128   13.256   5.7274   1.6757   5.3127   1.2657 0.4147263 2.099985 
1 1 1   -9   18   44 o   2.9051   0.8555  -1.9092   9.8760 -35.5251   18.496   11.498   11.681   2.3057   1.1352   3.5045   1.2800 -1.198800 1.710931 
1 1 1   -9   18   45 o   4.7963   1.0614   23.997   10.524   34.240   19.587   19.839   12.479   5.3696   1.6576   4.2231   1.3263 1.146418 2.122894 
1 1 1   -9   18   46 o   5.5145   1.0168   36.285   10.790   32.864   19.951   37.699   12.828   5.2140   1.6815   5.8151   1.1438 -0.6010847 2.033617 
1 1 1   -9   18   47 o   8.3255   0.9474   78.745   14.720   82.252   24.627   76.796   18.361   8.2664   1.5464   8.3845   1.0949 -0.1181335 1.894806 
1 1 1   -9   18   48 o   8.4200   0.9908   84.462   14.861   82.280   26.373   85.477   17.988   8.0013   1.7005   8.8387   1.0176 -0.8374624 1.981685 
1 1 1   -9   19    1 o   18.625   0.4570  347.732   16.989  337.296   24.590  357.262   23.499   18.356   0.6698   18.893   0.6219 -0.5367928 0.9139764 
1 1 1   -9   19    2 o   18.566   0.5539  338.750   19.170  362.743   34.496  328.030   23.059   19.028   0.9064   18.103   0.6369 0.9249191 1.107804 
1 1 1   -9   19    3 o   53.912   0.8417  2871.36   85.773  3050.57  149.903  2784.14  104.586   55.117   1.3599   52.706   0.9922 2.410564 1.683335 
1 1 1   -9   19    4 o   42.109   0.6858  1734.01   54.921  1914.00   95.551  1645.22   67.116   43.689   1.0935   40.529   0.8280 3.160007 1.371628 
1 1 1   -9   19    5 o   66.235   0.9735  4370.74  122.047  4516.65  211.340  4297.73  149.494   67.012   1.5769   65.458   1.1419 1.554367 1.946932 
1 1 1   -9   19    6 o   54.522   0.8146  2935.12   84.628  3135.01  145.612  2833.16  103.995   55.878   1.3030   53.167   0.9780 2.711159 1.629169 
1 1 1   -9   19    7 o   30.443   0.5936  917.282   34.666  967.102   58.613  890.479   42.992   31.064   0.9434   29.822   0.7208 1.242392 1.187272 
1 1 1   -9   19    8 o   49.476   0.7747  2434.47   73.342  2526.46  124.243  2385.27   90.863   50.167   1.2383   48.786   0.9312 1.380943 1.549395 
1 1 1   -9   19    9 o   20.184   0.5004  398.287   19.812  456.519   31.999  362.088   25.229   21.351   0.7494   19.018   0.6633 2.333025 1.000749 
1 1 1   -9   19   10 o   61.806   0.9056  3840.67  106.473  3821.39  180.783  3850.91  131.747   61.646   1.4663   61.965   1.0631 -0.3191109 1.811119 
1 1 1   -9   19   11 o   14.585   0.4943  213.442   14.247  210.147   21.811  215.894   18.815   14.485   0.7529   14.685   0.6406 -0.1998711 0.9885504 
1 1 1   -9   19   12 o   35.918   0.6337  1302.47   43.601  1260.99   72.425  1326.05   54.605   35.453   1.0214   36.383   0.7504 -0.9300232 1.267437 
1 1 1   -9   19   13 o   43.814   0.7370  1940.56   59.596  1962.49   71.830  1892.14  106.757   44.248   0.8117   43.381   1.2305 0.8666611 1.474063 
1 1 1   -9   19   14 o   47.694   0.7822  2308.45   68.999  2347.25   83.439  2224.52  122.714   48.379   0.8624   47.009   1.3052 1.369068 1.564353 
1 1 1   -9   19   15 o   6.3980   0.8525   54.250   9.3206   68.818   11.051   18.352   17.348   8.2882   0.6667   4.5079   1.5692 3.780282 1.704995 
1 1 1   -9   19   16 o   30.889   0.6067  961.044   34.864  967.844   42.254  946.539   61.711   31.079   0.6798   30.698   1.0051 0.3806381 1.213413 
1 1 1   -9   19   17 o   6.7228   0.8061   50.893   9.4393   58.587   11.539   35.333   16.410   7.6437   0.7548   5.8019   1.4247 1.841851 1.612272 
1 1 1   -9   19   18 o   13.241   0.5738  182.834   13.973  195.233   17.070  157.648   24.328   13.959   0.6115   12.524   0.9713 1.434521 1.147699 
1 1 1   -9   19   19 o   17.906   0.5520  315.877   18.294  306.668   21.887  337.225   33.324   17.492   0.6256   18.319   0.9095 -0.8274441 1.103929 
1 1 1   -9   19   20 o   15.235   0.5791  234.716   15.950  236.922   18.927  229.309   29.626   15.374   0.6156   15.097   0.9812 0.2768373 1.158295 
1 1 1   -9   19   21 o   30.892   0.6146  956.653   35.457  952.103   42.992  966.331   62.699   30.806   0.6978   30.979   1.0120 -0.1734791 1.229216 
1 1 1   -9   19   22 o   3.7705   0.8581   12.847   9.3333   24.387   10.720 -23.2941   18.972   4.8225   1.1311   2.7185   1.2907 2.103937 1.716134 
1 1 1   -9   19   23 o   30.010   0.6038  892.815   34.065  869.605   41.353  941.812   60.083   29.437   0.7024   30.582   0.9823 -1.145872 1.207608 
1 1 1   -9   19   24 o   28.131   0.4802  794.357   27.016  795.094   38.357  793.631   38.057   28.144   0.6815   28.118   0.6767 0.2516174E-01 0.9603835 
1 1 1   -9   19   25 o   11.270   0.5061  127.424   11.402  132.760   16.388  122.417   15.874   11.499   0.7126   11.041   0.7188 0.4573927 1.012175 
1 1 1   -9   19   26 o   23.355   0.4636  547.979   21.629  523.005   30.801  572.278   30.381   22.827   0.6747   23.883   0.6360 -1.055986 0.9272098 
1 1 1   -9   19   27 o   4.1143   1.0285   15.620   10.186   18.619   11.892   7.3566   19.740   4.2620   1.2869   3.9666   1.6046 0.2954164 2.056937 
1 1 1   -9   19   28 o   24.130   0.5958  579.876   26.822  568.374   32.379  605.029   47.883   23.784   0.6807   24.477   0.9781 -0.6928329 1.191684 
1 1 1   -9   19   29 o   10.270   0.7049   95.955   13.627   76.759   16.251  141.428   25.012   8.7200   0.9318   11.820   1.0580 -3.100383 1.409819 
1 1 1   -9   19   30 o   24.635   0.5713  608.260   26.833  621.427   45.639  601.303   33.171   24.811   0.9197   24.459   0.6781 0.3526154 1.142684 
1 1 1   -9   19   31 o   19.394   0.6404  379.666   24.839  382.986   35.442  376.461   34.822   19.477   0.9099   19.312   0.9016 0.1649628 1.280888 
1 1 1   -9   19   32 o   35.344   0.7460  1267.44   52.691  1217.09   74.876  1316.83   74.162   34.636   1.0809   36.052   1.0285 -1.415680 1.492057 
1 1 1   -9   19   33 o   20.033   0.6270  407.026   22.916  401.785   41.982  409.251   27.350   19.898   1.0549   20.168   0.6781 -0.2703896 1.254037 
1 1 1   -9   19   34 o   5.8604   1.0393   30.095   12.232   61.380   21.841   15.797   14.765   7.5900   1.4920   4.1309   1.4472 3.459139 2.078537 
1 1 1   -9   19   35 o   11.766   0.7398  141.475   15.973  139.191   28.917  142.478   19.162   11.657   1.2404   11.875   0.8068 -0.2186041 1.479681 
1 1 1   -9   19   36 o   20.552   0.5798  423.057   23.047  410.997   28.916  444.063   38.161   20.183   0.7164   20.922   0.9120 -0.7386684 1.159695 
1 1 1   -9   19   37 o   23.927   0.6758  583.092   32.321  563.032   45.875  602.863   45.543   23.509   0.9757   24.345   0.9354 -0.8354568 1.351621 
1 1 1   -9   19   38 o   12.782   0.7381  167.508   18.858  175.039   26.929  160.261   26.417   13.068   1.0304   12.496   1.0570 0.5717936 1.476133 
1 1 1   -9   19   39 o   10.233   0.7434  108.261   14.634  105.689   24.069  109.770   18.433   10.095   1.1921   10.371   0.8887 -0.2757063 1.486884 
1 1 1   -9   19   40 o   11.622   0.6345  132.577   13.582  153.565   25.349  124.126   16.087   12.192   1.0396   11.052   0.7278 1.139977 1.269038 
1 1 1   -9   19   41 o   9.2303   0.8727   95.672   14.517   72.051   23.354  110.544   18.531   8.0847   1.4996   10.376   0.8930 -2.291215 1.745335 
1 1 1   -9   19   42 o   2.8992   0.8675  -2.5098   10.002 -32.3111   18.521   9.7584   11.883   2.3905   1.1685   3.4079   1.2825 -1.017400 1.735010 
1 1 1   -9   19   43 o   6.3310   0.9646   45.300   11.070   41.250   20.546   46.956   13.140   5.9543   1.6620   6.7076   0.9795 -0.7533107 1.929145 
1 1 1   -9   19   44 o   7.2310   0.9035   58.242   11.436   56.849   21.256   58.809   13.568   6.9652   1.5641   7.4968   0.9049 -0.5316482 1.807039 
1 1 1   -9   19   45 o   5.3376   1.0340   29.618   10.680   45.762   19.762   22.957   12.693   6.1845   1.5891   4.4906   1.3235 1.693906 2.068066 
1 1 1   -9   19   46 o   3.7896   0.9680   5.2078   10.124   33.245   18.193  -7.3694   12.185   5.2067   1.5960   2.3725   1.0959 2.834240 1.936013 
1 1 1   -9   19   47 o   3.5303   0.9624   11.441   10.565 -16.9959   22.861   19.163   11.913   2.9972   1.4212   4.0633   1.2982 -1.066181 1.924847 
1 1 1   -9   20    1 o   9.4428   0.5198   90.015   9.7240   82.759   14.418   96.068   13.170   9.0899   0.7931   9.7957   0.6722 -0.7058506 1.039661 
1 1 1   -9   20    2 o   50.266   0.6593  2532.31   66.251  2626.05   94.105  2440.20   93.287   51.189   0.9192   49.342   0.9453 1.847752 1.318530 
1 1 1   -9   20    3 o   10.211   0.4935  104.279   10.046  105.843   14.860  102.963   13.632   10.281   0.7227   10.141   0.6721 0.1399479 0.9869341 
1 1 1   -9   20    4 o   30.053   0.4987  904.311   29.971  929.088   42.539  879.890   42.233   30.462   0.6982   29.644   0.7123 0.8182468 0.9974759 
1 1 1   -9   20    5 o   30.465   0.4989  930.219   30.354  985.083   42.881  875.119   42.973   31.367   0.6835   29.562   0.7268 1.804867 0.9977483 
1 1 1   -9   20    6 o   39.565   0.5615  1568.64   44.413  1597.74   62.310  1538.59   63.322   39.939   0.7801   39.191   0.8079 0.7484512 1.123004 
1 1 1   -9   20    7 o   8.8042   0.5701   77.176   9.7537   79.646   15.900   75.686   12.350   8.9147   0.8918   8.6937   0.7103 0.2209549 1.140105 
1 1 1   -9   20    8 o   12.355   0.5074  149.359   12.371  175.209   19.535  132.051   15.985   13.226   0.7385   11.483   0.6960 1.742841 1.014787 
1 1 1   -9   20    9 o   25.909   0.5447  673.053   27.330  670.655   44.578  674.498   34.594   25.865   0.8617   25.952   0.6665 -0.8669662E-01 1.089399 
1 1 1   -9   20   10 o   23.219   0.5194  536.096   23.626  559.915   37.762  520.774   30.287   23.635   0.7989   22.802   0.6641 0.8329315 1.038861 
1 1 1   -9   20   11 o   40.209   0.6820  1653.85   52.153  1517.14   86.658  1731.49   65.303   38.857   1.1151   41.562   0.7856 -2.704365 1.364039 
1 1 1   -9   20   12 o   17.999   0.6092  323.395   21.508  317.261   27.698  332.711   34.135   17.790   0.7784   18.208   0.9373 -0.4181423 1.218430 
1 1 1   -9   20   13 o   8.0178   0.8720   64.489   13.983   64.489   13.983   0.0000   0.0000   8.0178   0.8720  ?   ?       ?      ? 
1 1 1   -9   20   14 o   9.1718   0.8715   84.408   15.986   84.408   15.986   0.0000   0.0000   9.1718   0.8715  ?   ?       ?      ? 
1 1 1   -9   20   15 o   29.787   0.9497  891.197   56.580  891.197   56.580   0.0000   0.0000   29.787   0.9497  ?   ?       ?      ? 
1 1 1   -9   20   16 o   22.062   0.5724  508.146   23.382  546.752   28.792  433.370   40.071   23.359   0.6163   20.765   0.9648 2.593393 1.144877 
1 1 1   -9   20   17 o   37.964   0.6853  1479.91   48.494  1539.16   59.412  1361.65   83.938   39.167   0.7585   36.761   1.1417 2.405190 1.370643 
1 1 1   -9   20   18 o   30.367   0.6112  926.318   34.882  926.012   42.588  926.942   60.801   30.384   0.7008   30.351   1.0016 0.3300667E-01 1.222479 
1 1 1   -9   20   19 o   22.491   0.5735  507.384   24.298  506.024   29.718  510.126   42.199   22.462   0.6615   22.520   0.9369 -0.5781555E-01 1.146935 
1 1 1   -9   20   20 o   17.316   0.4436  300.496   15.357  289.946   21.492  311.500   21.950   17.005   0.6319   17.627   0.6226 -0.6214352 0.8871425 
1 1 1   -9   20   21 o   28.773   0.4803  830.486   27.638  826.002   39.010  835.005   39.163   28.695   0.6797   28.851   0.6787 -0.1560898 0.9605552 
1 1 1   -9   20   22 o   23.387   0.4571  548.793   21.377  540.353   30.269  557.192   30.194   23.207   0.6521   23.568   0.6406 -0.3601837 0.9141248 
1 1 1   -9   20   23 o   17.637   0.4508  312.100   15.900  315.504   22.559  308.741   22.414   17.732   0.6361   17.541   0.6389 0.1913452 0.9015784 
1 1 1   -9   20   24 o   36.098   0.5342  1309.24   38.551  1277.51   54.736  1340.46   54.304   35.661   0.7674   36.534   0.7432 -0.8732376 1.068326 
1 1 1   -9   20   25 o   18.010   0.4546  325.495   16.372  335.893   23.301  315.358   23.007   18.295   0.6368   17.725   0.6490 0.5692577 0.9092597 
1 1 1   -9   20   26 o   22.764   0.4641  520.488   21.128  519.144   30.041  521.804   29.722   22.735   0.6607   22.794   0.6520 -0.5947304E-01 0.9282046 
1 1 1   -9   20   27 o   9.1913   0.7598   84.434   12.715   82.950   15.069   88.101   23.692   9.0750   0.8302   9.3076   1.2727 -0.2325811 1.519595 
1 1 1   -9   20   28 o   20.121   0.5920  399.573   22.062  386.400   26.392  430.132   40.199   19.608   0.6730   20.633   0.9742 -1.024145 1.184003 
1 1 1   -9   20   29 o   11.412   0.7169  130.294   14.709  128.466   17.298  135.067   27.950   11.297   0.7656   11.527   1.2124 -0.2298222 1.433862 
1 1 1   -9   20   30 o   12.989   0.5147  170.022   13.348  159.859   18.988  179.951   18.768   12.602   0.7534   13.376   0.7016 -0.7743111 1.029425 
1 1 1   -9   20   31 o   31.290   0.6346  1010.13   37.263  924.831   63.532  1054.87   46.007   30.203   1.0518   32.377   0.7105 -2.173952 1.269264 
1 1 1   -9   20   32 o   5.6841   1.0011   30.889   11.398   51.776   19.029   19.203   14.234   6.9860   1.4105   4.3823   1.4210 2.603704 2.002238 
1 1 1   -9   20   33 o   14.029   0.7321  198.347   20.541   0.0000   0.0000  198.347   20.541  ?   ?    14.029   0.7321      ?      ? 
1 1 1   -9   20   34 f   9.0635   0.8562   83.869   14.027   84.461   26.184   83.631   16.611   9.0418   1.4479   9.0852   0.9142 -0.4343605E-01 1.712377 
1 1 1   -9   20   35 o   20.515   0.6470  437.415   24.147  400.980   43.534  453.607   29.021   19.819   1.0983   21.212   0.6841 -1.393696 1.293913 
1 1 1   -9   20   36 o   4.4980   1.1318   16.993   13.437   28.584   19.292   6.0696   18.727   5.2212   1.6503   3.7749   1.5493 1.446343 2.263619 
1 1 1   -9   20   37 o   9.2982   0.9323   91.693   16.566   71.161   23.219  112.981   23.643   8.1210   1.4843   10.475   1.1285 -2.354453 1.864562 
1 1 1   -9   20   38 o   12.971   0.7460  173.752   19.226  151.813   27.225  195.576   27.154   12.127   1.1225   13.815   0.9828 -1.687985 1.491970 
1 1 1   -9   20   39 o   3.3213   1.0006   2.0096   11.416  -1.1278   18.909   3.8091   14.321   3.4042   1.4824   3.2385   1.3445 0.1656461 2.001298 
1 1 1   -9   20   40 o   11.457   0.6427  131.922   13.460  142.138   25.057  127.779   15.957   11.704   1.0705   11.211   0.7117 0.4926672 1.285472 
1 1 1   -9   20   41 o   15.381   0.6205  258.588   16.387  211.889   31.210  276.362   19.254   14.241   1.0958   16.520   0.5828 -2.278671 1.241088 
1 1 1   -9   20   42 o   13.665   0.6324  201.949   15.076  174.144   28.433  212.822   17.781   12.860   1.1055   14.470   0.6144 -1.610411 1.264740 
1 1 1   -9   20   43 o   8.3447   0.8640   80.874   11.986   65.348   22.438   87.073   14.178   7.5070   1.5460   9.1823   0.7720 -1.675388 1.728038 
1 1 1   -9   20   44 o   4.8022   0.8617   29.352   10.568  -6.7717   19.546   44.274   12.562   3.1308   1.4243   6.4736   0.9703 -3.342811 1.723370 
1 1 1   -9   20   45 o   9.3481   0.7212   92.227   12.256   97.843   22.808   89.947   14.533   9.4124   1.2116   9.2839   0.7827 0.1284637 1.442403 
1 1 1   -9   20   46 o   16.827   0.6223  299.315   18.040  303.710   36.084  297.850   20.830   16.653   1.0834   17.002   0.6126 -0.3486023 1.244599 
1 1 1   -9   21    1 o   22.996   0.4633  529.824   21.284  525.166   30.760  534.102   29.480   22.898   0.6717   23.094   0.6383 -0.1957569 0.9265493 
1 1 1   -9   21    2 o   10.130   0.4928  102.939   9.9482  100.928   14.629  104.669   13.569   10.037   0.7288   10.223   0.6636 -0.1859274 0.9856471 
1 1 1   -9   21    3 o   44.381   0.6057  1975.17   53.719  2082.55   76.363  1869.97   75.582   45.578   0.8377   43.185   0.8751 2.393776 1.211433 
1 1 1   -9   21    4 f   35.804   0.5381  1285.35   38.488  1358.80   54.548  1212.54   54.314   36.825   0.7406   34.783   0.7808 2.042248 1.076160 
1 1 1   -9   21    5 o   19.433   0.4460  378.437   17.318  396.830   24.477  359.999   24.507   19.907   0.6148   18.959   0.6463 0.9476814 0.8920132 
1 1 1   -9   21    6 o   73.198   0.8604  5387.89  125.947  5314.41  177.268  5462.79  178.977   72.694   1.2193   73.703   1.2142 -1.009529 1.720717 
1 1 1   -9   21    7 o   23.726   0.4553  564.425   21.572  576.261   29.883  551.548   31.171   23.987   0.6229   23.465   0.6642 0.5224056 0.9105892 
1 1 1   -9   21    8 o   6.0110   0.7598   38.244   8.6603   24.017   12.282   52.315   12.214   4.7994   1.2625   7.2226   0.8455 -2.423282 1.519500 
1 1 1   -9   21    9 o   14.241   0.5907  207.868   16.422  231.644   21.841  176.945   24.909   15.204   0.7183   13.278   0.9380 1.925609 1.181391 
1 1 1   -9   21   10 o   26.011   0.6204  678.521   32.212  674.237   44.134  683.406   47.121   25.926   0.8512   26.097   0.9028 -0.1706581 1.240785 
1 1 1   -9   21   11 f   26.450   0.6260  699.528   33.057  652.817   45.221  753.136   48.444   25.505   0.8865   27.395   0.8842 -1.889973 1.252047 
1 1 1   -9   21   12 o   36.992   0.7341  1371.94   54.313  1371.94   54.313   0.0000   0.0000   36.992   0.7341  ?   ?       ?      ? 
1 1 1   -9   21   13 o   27.978   0.9078  786.099   50.797  786.099   50.797   0.0000   0.0000   27.978   0.9078  ?   ?       ?      ? 
1 1 1   -9   21   14 o   24.815   0.8835  618.464   43.849  618.464   43.849   0.0000   0.0000   24.815   0.8835  ?   ?       ?      ? 
1 1 1   -9   21   15 o   39.717   1.1089  1588.93   88.085  1588.93   88.085   0.0000   0.0000   39.717   1.1089  ?   ?       ?      ? 
1 1 1   -9   21   16 o   30.320   0.6016  926.293   34.459  914.863   59.238  932.138   42.365   30.155   0.9822   30.485   0.6949 -0.3293324 1.203152 
1 1 1   -9   21   17 o   7.8537   0.6314   61.421   9.5431   64.151   15.978   59.907   11.898   7.9827   1.0008   7.7246   0.7702 0.2580953 1.262835 
1 1 1   -9   21   18 o   42.735   0.7311  1854.49   58.499  1795.01  101.772  1883.83   71.489   42.164   1.2068   43.305   0.8254 -1.141094 1.462114 
1 1 1   -9   21   19 f   20.522   0.5548  423.272   21.415  421.758   37.223  424.021   26.182   20.480   0.9087   20.564   0.6366 -0.8363533E-01 1.109541 
1 1 1   -9   21   20 o   13.319   0.5788  182.092   14.362  167.475   24.878  189.398   17.589   12.897   0.9645   13.741   0.6400 -0.8446674 1.157538 
1 1 1   -9   21   21 o   30.930   0.6239  964.686   35.939  957.847   63.593  967.895   43.563   30.813   1.0319   31.048   0.7015 -0.2344551 1.247795 
1 1 1   -9   21   22 o   21.265   0.4634  453.777   19.686  453.902   28.505  453.662   27.220   21.266   0.6702   21.264   0.6400 0.2206802E-02 0.9267216 
1 1 1   -9   21   23 o   5.2648   0.8651   28.738   8.8741   32.653   13.609   25.842   11.705   5.5719   1.2517   4.9576   1.1946 0.6142468 1.730294 
1 1 1   -9   21   24 o   25.335   0.4785  644.102   24.230  660.856   35.054  628.774   33.529   25.649   0.6833   25.021   0.6700 0.6281662 0.9569983 
1 1 1   -9   21   25 o   19.279   0.4758  373.076   18.306  378.035   26.859  368.774   25.016   19.396   0.6924   19.162   0.6528 0.2338829 0.9515839 
1 1 1   -9   21   26 o   15.344   0.4714  236.449   14.463  242.607   20.709  230.586   20.207   15.539   0.6663   15.149   0.6669 0.3899326 0.9427745 
1 1 1   -9   21   27 o   4.5201   0.9106   21.231   8.8870   14.384   12.754   27.693   12.390   3.9204   1.3466   5.1197   1.2262 -1.199274 1.821256 
1 1 1   -9   21   28 o   11.903   0.7091  146.656   14.928  150.775   17.574  135.982   28.291   12.243   0.7177   11.563   1.2233 0.6798849 1.418273 
1 1 1   -9   21   29 o   20.332   0.5955  405.077   22.550  385.947   27.021  448.964   40.927   19.591   0.6896   21.073   0.9711 -1.481766 1.191039 
1 1 1   -9   21   30 o   15.359   0.6293  227.343   17.890  211.055   21.230  267.234   33.224   14.478   0.7332   16.239   1.0230 -1.761126 1.258575 
1 1 1   -9   21   31 o   24.036   0.5760  579.463   26.339  593.678   45.027  572.068   32.475   24.227   0.9293   23.844   0.6810 0.3821869 1.152079 
1 1 1   -9   21   32 o   10.642   0.6799  113.152   13.889  120.628   23.485  109.130   17.224   10.890   1.0783   10.394   0.8286 0.4959059 1.359900 
1 1 1   -9   21   33 o   13.871   0.7307  194.044   20.271   0.0000   0.0000  194.044   20.271  ?   ?    13.871   0.7307      ?      ? 
1 1 1   -9   21   34 o   13.634   0.7460  187.679   20.341   0.0000   0.0000  187.679   20.341  ?   ?    13.634   0.7460      ?      ? 
1 1 1   -9   21   35 o   18.206   0.6622  337.278   24.096  327.793   34.359  346.457   33.801   17.947   0.9572   18.465   0.9153 -0.5176067 1.324399 
1 1 1   -9   21   36 o   20.809   0.6662  442.433   27.687  420.121   39.407  464.185   38.909   20.277   0.9717   21.341   0.9116 -1.064144 1.332357 
1 1 1   -9   21   37 o   14.297   0.7026  209.698   20.073  205.061   28.791  214.084   28.000   14.134   1.0185   14.460   0.9682 -0.3255768 1.405244 
1 1 1   -9   21   38 o   10.355   0.6817  109.674   12.659  111.245   23.966  109.067   14.909   10.345   1.1583   10.365   0.7192 -0.1989937E-01 1.363442 
1 1 1   -9   21   39 o   5.6697   1.0059   35.954   10.657   32.790   20.131   37.186   12.562   5.4434   1.6805   5.8960   1.1059 -0.4526062 2.011760 
1 1 1   -9   21   40 o   25.857   0.5658  672.762   26.142  710.101   50.302  658.945   30.599   26.211   0.9596   25.503   0.5999 0.7076893 1.131670 
1 1 1   -9   21   41 o   10.690   0.6526  110.544   12.855  139.201   24.325   99.440   15.142   11.531   1.0548   9.8500   0.7686 1.680858 1.305131 
1 1 1   -9   21   42 o   12.229   0.6649  166.286   14.070  135.136   26.303  178.771   16.653   11.225   1.1716   13.233   0.6292 -2.007700 1.329855 
1 1 1   -9   21   43 o   7.7308   0.8086   55.830   11.350   97.647   21.155   38.929   13.449   9.5432   1.1084   5.9183   1.1776 3.624845 1.617196 
1 1 1   -9   21   44 o   5.4877   1.0162   31.345   10.669   49.736   19.646   23.654   12.706   6.4426   1.5447   4.5328   1.3208 1.909857 2.032367 
1 1 1   -9   21   45 o   14.556   0.6008  223.959   15.639  223.200   29.469  224.256   18.451   14.361   1.0260   14.752   0.6254 -0.3904333 1.201599 
1 1 1   -9   21   46 o   8.3233   0.9542   88.566   12.369   66.355   24.779   95.937   14.274   7.0927   1.7561   9.5538   0.7471 -2.461078 1.908371 
1 1 1   -9   22    1 o   25.387   0.4753  644.969   24.120  674.154   34.778  617.922   33.481   25.940   0.6704   24.834   0.6741 1.105639 0.9506655 
1 1 1   -9   22    2 o   43.535   0.5985  1901.64   52.096  1868.02   74.199  1934.32   73.163   43.154   0.8597   43.917   0.8330 -0.7632484 1.197053 
1 1 1   -9   22    3 o   23.857   0.4643  569.705   22.135  604.650   31.767  536.728   30.859   24.568   0.6465   23.146   0.6666 1.422276 0.9286363 
1 1 1   -9   22    4 o   17.363   0.5185  299.927   17.522  292.715   22.222  311.782   28.491   17.093   0.6500   17.633   0.8079 -0.5392513 1.036926 
1 1 1   -9   22    5 o   34.121   0.6265  1183.56   40.611  1219.72   50.547  1117.73   68.208   34.885   0.7245   33.357   1.0224 1.528000 1.253081 
1 1 1   -9   22    6 o   68.239   1.0019  4742.02  128.760  4832.53  158.381  4565.60  221.123   69.315   1.1425   67.164   1.6461 2.150726 2.003762 
1 1 1   -9   22    7 o   25.442   0.6260  650.606   31.782  699.517   44.918  601.567   44.977   26.404   0.8506   24.479   0.9187 1.925110 1.251973 
1 1 1   -9   22    8 o   52.165   0.9228  2745.95   96.162  2884.69  135.612  2605.65  136.379   53.503   1.2673   50.826   1.3416 2.677021 1.845553 
1 1 1   -9   22    9 o   38.576   0.7571  1504.19   58.101  1650.01   81.161  1350.91   83.211   40.517   1.0016   36.635   1.1357 3.882309 1.514226 
1 1 1   -9   22   10 o   14.825   0.5722  217.339   16.758  201.364   21.761  240.619   26.270   14.168   0.7680   15.482   0.8484 -1.314161 1.144363 
1 1 1   -9   22   11 f   36.682   0.6571  1324.17   44.119  1284.62   52.318  1421.52   82.088   35.788   0.7310   37.577   1.0923 -1.789066 1.314281 
1 1 1   -9   22   12 o   30.191   0.6246  914.499   34.126  912.910   40.412  918.448   63.707   30.175   0.6696   30.207   1.0545 -0.3265953E-01 1.249157 
1 1 1   -9   22   13 o   12.632   0.5945  162.274   13.515  164.975   16.022  155.612   25.165   12.829   0.6245   12.435   1.0119 0.3935957 1.189036 
1 1 1   -9   22   14 o   16.258   0.5602  266.718   16.604  268.617   19.808  262.228   30.454   16.370   0.6050   16.147   0.9430 0.2232800 1.120414 
1 1 1   -9   22   15 o   19.765   0.4468  393.196   17.592  425.971   24.595  358.868   25.171   20.614   0.5966   18.916   0.6654 1.698742 0.8936329 
1 1 1   -9   22   16 o   31.546   0.5053  1000.42   31.810  1064.26   44.688  934.856   45.292   32.572   0.6860   30.520   0.7420 2.052380 1.010504 
1 1 1   -9   22   17 o   23.350   0.4660  547.362   21.741  572.836   30.613  521.438   30.883   23.901   0.6404   22.800   0.6773 1.101191 0.9320970 
1 1 1   -9   22   18 o   26.782   0.5891  726.453   29.703  737.561   36.477  704.596   51.170   27.113   0.6727   26.452   0.9672 0.6600742 1.178133 
1 1 1   -9   22   19 o   21.006   0.5609  443.590   22.145  443.386   38.580  443.690   27.045   20.984   0.9193   21.028   0.6431 -0.4430199E-01 1.121860 
1 1 1   -9   22   20 o   26.792   0.5823  710.507   29.354  755.230   51.770  689.316   35.636   27.380   0.9454   26.204   0.6800 1.175390 1.164525 
1 1 1   -9   22   21 o   18.442   0.5639  343.138   19.354  338.025   34.229  345.541   23.465   18.324   0.9340   18.560   0.6321 -0.2363796 1.127808 
1 1 1   -9   22   22 o   48.112   0.7798  2321.28   70.321  2394.17  124.036  2286.76   85.367   48.576   1.2767   47.649   0.8958 0.9271202 1.559644 
1 1 1   -9   22   23 o   28.304   0.6157  808.667   32.231  803.368   57.759  811.063   38.840   28.195   1.0243   28.412   0.6835 -0.2173824 1.231394 
1 1 1   -9   22   24 o   26.309   0.6047  697.742   29.377  696.552   52.869  698.273   35.334   26.255   1.0069   26.364   0.6701 -0.1089401 1.209477 
1 1 1   -9   22   25 o   15.930   0.6071  261.465   17.619  241.717   31.800  270.213   21.165   15.459   1.0286   16.401   0.6452 -0.9424992 1.214191 
1 1 1   -9   22   26 o   45.625   0.7730  2106.50   65.505  2116.69  116.730  2101.81   79.142   45.594   1.2801   45.655   0.8667 -0.6113434E-01 1.545914 
1 1 1   -9   22   27 o   10.976   0.7038  126.693   13.872  110.424   25.205  133.762   16.614   10.421   1.2093   11.531   0.7204 -1.109986 1.407620 
1 1 1   -9   22   28 o   10.774   0.8770  120.581   18.497  140.428   25.307   97.815   27.104   11.770   1.0751   9.7792   1.3858 1.990499 1.753923 
1 1 1   -9   22   29 o   7.6207   0.9915   57.280   14.455   46.642   18.083   76.116   24.061   6.6255   1.4080   8.6159   1.3963 -1.990383 1.982988 
1 1 1   -9   22   30 o   21.259   0.6317  456.563   25.319  456.121   31.013  457.447   43.842   21.281   0.7287   21.237   1.0322 0.4466057E-01 1.263499 
1 1 1   -9   22   31 o   23.866   0.5959  552.500   26.583  640.801   48.331  514.202   31.830   25.140   0.9613   22.592   0.7045 2.547943 1.191749 
1 1 1   -9   22   32 o   14.243   0.7134  204.516   20.321   0.0000   0.0000  204.516   20.321  ?   ?    14.243   0.7134      ?      ? 
1 1 1   -9   22   33 o   13.279   0.7379  178.005   19.597   0.0000   0.0000  178.005   19.597  ?   ?    13.279   0.7379      ?      ? 
1 1 1   -9   22   34 f   5.3542   1.3558   30.807   14.534   0.0000   0.0000   30.807   14.534  ?   ?    5.3542   1.3558      ?      ? 
1 1 1   -9   22   35 o   11.260   0.7561  129.938   17.014  135.724   24.645  124.669   23.518   11.498   1.0717   11.021   1.0669 0.4769831 1.512223 
1 1 1   -9   22   36 o   7.0511   0.9497   56.630   12.070   42.794   20.886   63.568   14.789   6.2172   1.6517   7.8851   0.9378 -1.667901 1.899331 
1 1 1   -9   22   37 f   13.792   0.6320  197.658   16.379  185.422   28.000  204.023   20.196   13.405   1.0444   14.179   0.7122 -0.7741051 1.264095 
1 1 1   -9   22   38 o   6.6002   0.9477   49.148   11.037   41.553   20.746   52.146   13.035   6.0750   1.6602   7.1255   0.9147 -1.050454 1.895480 
1 1 1   -9   22   39 o   9.4634   0.7319   95.774   12.258   86.687   22.921   99.414   14.508   9.0520   1.2660   9.8748   0.7346 -0.8227911 1.463720 
1 1 1   -9   22   40 o   5.5868   1.0058   32.333   10.384   42.408   19.777   28.498   12.202   6.0839   1.6029   5.0897   1.2154 0.9942288 2.011635 
1 1 1   -9   22   41 o   7.3391   0.9381   69.687   11.367   39.360   21.296   81.771   13.442   5.7639   1.7181   8.9143   0.7540 -3.150430 1.876264 
1 1 1   -9   22   42 o   3.2863   0.9119   6.7151   9.7887 -14.9512   18.202   15.531   11.611   2.7535   1.2941   3.8191   1.2851 -1.065510 1.823805 
1 1 1   -9   22   43 o   17.969   0.5822  343.297   18.431  323.365   35.062  350.908   21.665   17.412   1.0068   18.526   0.5847 -1.113434 1.164303 
1 1 1   -9   22   44 o   6.5536   0.9505   52.132   10.998   43.463   20.644   55.567   12.996   5.8729   1.6754   7.2342   0.8982 -1.361279 1.900974 
1 1 1   -9   22   45 o   5.0084   1.0707   32.337   11.099   24.443   23.655   34.565   12.568   4.5523   1.7843   5.4645   1.1842 -0.9121785 2.141468 
1 1 1   -9   23    1 o   16.113   0.5171  255.175   16.407  232.688   21.095  289.612   26.105   15.235   0.6923   16.991   0.7682 -1.756618 1.034135 
1 1 1   -9   23    2 o   29.068   0.5790  847.061   32.588  844.377   41.184  851.554   53.294   29.019   0.7096   29.116   0.9152 -0.9716225E-01 1.158066 
1 1 1   -9   23    3 o   22.487   0.5414  510.425   23.574  520.428   29.977  494.212   38.164   22.786   0.6578   22.187   0.8601 0.5996017 1.082757 
1 1 1   -9   23    4 o   21.276   0.5275  450.317   21.790  438.981   27.510  469.401   35.695   20.927   0.6573   21.626   0.8253 -0.6983013 1.055051 
1 1 1   -9   23    5 o   5.0278   0.7959   30.317   8.0628   40.470   9.9053   10.377   13.881   6.3509   0.7798   3.7048   1.3877 2.646112 1.591787 
1 1 1   -9   23    6 o   45.055   0.7286  2050.01   62.213  2067.12   76.777  2017.28  106.163   45.374   0.8461   44.736   1.1865 0.6376686 1.457291 
1 1 1   -9   23    7 o   52.999   0.8106  2838.23   81.609  2804.31  138.706  2856.20  100.927   52.692   1.3162   53.305   0.9467 -0.6132317 1.621288 
1 1 1   -9   23    8 o   35.657   0.6210  1268.44   42.778  1310.94   70.791  1243.99   53.689   36.104   0.9804   35.210   0.7624 0.8943977 1.241935 
1 1 1   -9   23    9 o   29.889   0.5832  909.590   33.568  848.356   54.491  947.039   42.614   29.048   0.9379   30.729   0.6934 -1.680378 1.166413 
1 1 1   -9   23   10 o   6.7909   0.6023   45.936   8.0743   36.491   10.919   57.330   11.994   6.0251   0.9062   7.5566   0.7936 -1.531500 1.204537 
1 1 1   -9   23   11 o   30.275   0.6328  924.713   34.379  928.969   40.555  913.844   64.811   30.434   0.6663   30.115   1.0761 0.3195457 1.265626 
1 1 1   -9   23   12 o   4.8135   0.8296   22.867   7.4733   20.243   8.9848   28.759   13.463   4.3960   1.0385   5.2311   1.2939 -0.8351731 1.659118 
1 1 1   -9   23   13 o   30.720   0.6180  934.175   34.877  912.984   41.543  984.775   64.194   30.168   0.6885   31.272   1.0264 -1.103899 1.235926 
1 1 1   -9   23   14 o   28.384   0.5970  797.466   31.308  778.859   37.450  840.654   57.056   27.867   0.6720   28.901   0.9871 -1.034691 1.194091 
1 1 1   -9   23   15 o   20.137   0.4513  408.872   18.072  449.806   25.219  365.664   25.910   21.182   0.5953   19.092   0.6786 2.090761 0.9026726 
1 1 1   -9   23   16 o   34.672   0.5243  1208.14   36.330  1245.68   50.985  1169.43   51.781   35.223   0.7237   34.121   0.7588 1.101948 1.048588 
1 1 1   -9   23   17 o   11.499   0.5028  133.470   11.498  119.407   16.462  146.866   16.066   10.901   0.7550   12.097   0.6641 -1.195140 1.005515 
1 1 1   -9   23   18 o   17.700   0.4628  314.236   16.377  320.810   23.499  308.029   22.836   17.879   0.6572   17.520   0.6517 0.3592796 0.9255114 
1 1 1   -9   23   19 o   30.406   0.6319  947.083   36.061  981.739   44.415  880.057   61.769   31.272   0.7101   29.541   1.0455 1.730682 1.263851 
1 1 1   -9   23   20 o   7.8565   0.6748   61.878   10.531   59.466   13.990   65.030   15.998   7.6836   0.9104   8.0293   0.9962 -0.3457117 1.349556 
1 1 1   -9   23   21 o   15.422   0.4786  239.031   14.717  237.680   21.651  240.191   20.065   15.379   0.7039   15.465   0.6487 -0.8679104E-01 0.9572386 
1 1 1   -9   23   22 o   20.129   0.4740  406.916   19.053  409.383   27.786  404.726   26.177   20.184   0.6883   20.074   0.6520 0.1101665 0.9480875 
1 1 1   -9   23   23 o   29.005   0.4998  845.894   28.978  843.041   41.668  848.566   40.326   28.955   0.7195   29.055   0.6940 -0.1003304 0.9996555 
1 1 1   -9   23   24 o   12.438   0.5272  155.648   12.997  155.757   19.746  155.564   17.265   12.437   0.7938   12.440   0.6940 -0.2423286E-02 1.054388 
1 1 1   -9   23   25 o   10.987   0.6654  121.040   13.431  124.127   24.542  119.720   16.048   11.065   1.1090   10.908   0.7356 0.1563540 1.330777 
1 1 1   -9   23   26 o   29.304   0.6624  894.637   35.059  802.156   63.626  934.959   42.013   28.114   1.1316   30.493   0.6889 -2.379011 1.324767 
1 1 1   -9   23   27 o   16.545   0.6193  279.938   18.498  267.738   34.209  284.979   21.990   16.253   1.0524   16.837   0.6530 -0.5844822 1.238525 
1 1 1   -9   23   28 o   10.420   0.7754  109.447   16.159   0.0000   0.0000  109.447   16.159  ?   ?    10.420   0.7754      ?      ? 
1 1 1   -9   23   29 o   13.459   1.1494  184.437   30.939   0.0000   0.0000  184.437   30.939  ?   ?    13.459   1.1494      ?      ? 
1 1 1   -9   23   30 o   20.521   1.0217  427.874   41.932   0.0000   0.0000  427.874   41.932  ?   ?    20.521   1.0217      ?      ? 
1 1 1   -9   23   31 o   4.2186   1.7021   9.4853   22.148   0.0000   0.0000   9.4853   22.148  ?   ?    4.2186   1.7021      ?      ? 
1 1 1   -9   23   32 o   11.736   0.7724  139.190   18.129   0.0000   0.0000  139.190   18.129  ?   ?    11.736   0.7724      ?      ? 
1 1 1   -9   23   33 o   3.6578   1.3627   10.936   13.350   0.0000   0.0000   10.936   13.350  ?   ?    3.6578   1.3627      ?      ? 
1 1 1   -9   23   34 o   17.682   0.9019  318.593   31.895   0.0000   0.0000  318.593   31.895  ?   ?    17.682   0.9019      ?      ? 
1 1 1   -9   23   35 o   13.782   0.7219  192.492   19.900   0.0000   0.0000  192.492   19.900  ?   ?    13.782   0.7219      ?      ? 
1 1 1   -9   23   36 o   10.047   1.0226  123.990   15.071   82.999   31.695  135.965   17.131   8.5271   1.9063   11.567   0.7405 -3.040339 2.045108 
1 1 1   -9   23   37 o   16.645   0.6292  257.634   17.273  333.458   39.116  239.268   19.252   17.919   1.0915   15.371   0.6262 2.547551 1.258392 
1 1 1   -9   23   38 o   7.5172   1.0976   76.126   12.254   40.686   30.014   83.216   13.424   6.0016   2.0655   9.0328   0.7431 -3.031168 2.195123 
1 1 1   -9   23   39 o   16.787   0.6184  271.128   17.416  328.226   37.945  255.889   19.602   17.703   1.0717   15.872   0.6175 1.830310 1.236899 
1 1 1   -9   23   40 o   4.3699   0.8735   23.081   9.9838  -9.6587   19.031   35.512   11.727   3.0190   1.3855   5.7208   1.0641 -2.701816 1.746967 
1 1 1   -9   23   41 o   5.6635   0.9589   39.777   10.507   25.126   19.675   45.623   12.428   4.7395   1.6698   6.5875   0.9433 -1.848016 1.917850 
1 1 1   -9   23   42 o   6.7738   0.9496   61.055   11.158   32.875   20.975   72.175   13.177   5.2181   1.7267   8.3296   0.7909 -3.111476 1.899214 
1 1 1   -9   23   43 o   4.9404   1.0216   24.702   10.108   43.544   19.029   17.296   11.930   5.9519   1.5743   3.9289   1.3023 2.022989 2.043158 
1 1 1   -9   23   44 o   9.2612   0.6982   88.718   11.918  104.930   22.198   82.153   14.126   9.7028   1.1439   8.8196   0.8008 0.8832512 1.396361 
1 1 1   -9   24    1 o   17.645   0.4540  313.398   15.958  289.533   22.967  335.676   22.190   16.991   0.6759   18.300   0.6063 -1.309092 0.9079522 
1 1 1   -9   24    2 o   8.7976   0.5532   77.956   9.4933   56.791   13.036  101.856   13.852   7.5180   0.8670   10.077   0.6873 -2.559233 1.106363 
1 1 1   -9   24    3 o   8.2734   0.5501   69.051   9.0400   59.993   12.815   78.022   12.754   7.7285   0.8291   8.8182   0.7231 -1.089702 1.100162 
1 1 1   -9   24    4 o   23.761   0.4645  566.324   22.069  556.991   31.385  575.451   31.038   23.567   0.6659   23.956   0.6478 -0.3891869 0.9290153 
1 1 1   -9   24    5 o   41.316   0.5744  1714.43   47.464  1687.94   66.985  1741.14   67.263   40.995   0.8170   41.638   0.8077 -0.6431122 1.148865 
1 1 1   -9   24    6 o   17.110   0.5152  293.156   16.990  296.184   28.128  291.416   21.318   17.172   0.8190   17.049   0.6252 0.1229191 1.030365 
1 1 1   -9   24    7 o   22.270   0.5177  493.677   22.395  514.459   36.632  481.273   28.300   22.632   0.8093   21.907   0.6459 0.7246628 1.035446 
1 1 1   -9   24    8 o   59.795   0.8916  3618.79  101.529  3596.69  171.831  3630.65  125.847   59.557   1.4426   60.033   1.0481 -0.4764099 1.783148 
1 1 1   -9   24    9 o   28.997   0.5721  859.103   31.947  786.722   51.572  904.174   40.696   27.970   0.9219   30.024   0.6777 -2.053926 1.144220 
1 1 1   -9   24   10 o   34.509   0.7359  1194.63   50.459  1160.06   67.184  1239.37   76.424   33.951   0.9894   35.068   1.0897 -1.117496 1.471842 
1 1 1   -9   24   11 o   5.5071   0.7811   41.082   7.9659   53.928   9.4217   8.8819   14.917   7.3334   0.6424   3.6809   1.4240 3.652512 1.562217 
1 1 1   -9   24   12 o   48.598   0.7886  2355.68   70.983  2312.22   85.200  2454.28  128.345   47.952   0.8884   49.245   1.3031 -1.293678 1.577135 
1 1 1   -9   24   13 o   16.156   0.5859  270.435   16.985  281.605   20.236  243.809   31.242   16.758   0.6038   15.555   1.0043 1.203133 1.171795 
1 1 1   -9   24   14 o   17.934   0.4439  323.236   15.890  335.587   22.082  309.971   22.884   18.292   0.6036   17.576   0.6510 0.7162399 0.8877692 
1 1 1   -9   24   15 o   7.2736   0.5633   53.256   8.1701   48.289   11.497   58.322   11.612   6.9290   0.8296   7.6183   0.7621 -0.6892815 1.126565 
1 1 1   -9   24   16 o   18.130   0.4566  329.926   16.540  332.998   22.945  326.604   23.863   18.220   0.6297   18.041   0.6614 0.1786976 0.9131761 
1 1 1   -9   24   17 o   24.530   0.4719  603.954   23.146  619.096   32.684  588.722   32.782   24.839   0.6579   24.220   0.6768 0.6193657 0.9438484 
1 1 1   -9   24   18 f   5.2335   0.7943   28.680   8.0631   30.719   11.668   26.817   11.155   5.4154   1.1145   5.0517   1.1321 0.3637323 1.588637 
1 1 1   -9   24   19 o   19.172   0.4692  369.141   17.984  371.517   25.786  366.890   25.095   19.231   0.6704   19.113   0.6565 0.1183472 0.9383190 
1 1 1   -9   24   20 o   14.855   0.4893  221.782   14.524  220.888   20.984  222.604   20.122   14.824   0.7077   14.885   0.6759 -0.6077957E-01 0.9786590 
1 1 1   -9   24   21 o   20.429   0.4748  418.549   19.382  439.818   28.133  399.334   26.740   20.922   0.6724   19.936   0.6707 0.9858799 0.9496474 
1 1 1   -9   24   22 o   38.774   0.5658  1513.45   43.850  1583.35   62.592  1446.07   61.451   39.656   0.7892   37.891   0.8109 1.765259 1.131526 
1 1 1   -9   24   23 f   5.2171   0.8561   27.623   8.8210   39.095   13.657   19.413   11.554   6.1096   1.1601   4.3246   1.2593 1.784938 1.712249 
1 1 1   -9   24   24 o   9.9392   0.5686  100.065   11.131   96.210   17.127  102.884   14.646   9.7656   0.8769   10.113   0.7241 -0.3471107 1.137227 
1 1 1   -9   24   25 o   23.958   0.5811  564.154   26.131  620.126   46.636  538.541   31.548   24.773   0.9413   23.143   0.6816 1.629728 1.162147 
1 1 1   -9   24   26 o   7.4675   1.0449   70.960   12.296   37.376   26.551   80.130   13.874   6.0182   1.9397   8.9169   0.7779 -2.898608 2.089874 
1 1 1   -9   24   27 o   14.716   0.6290  202.963   16.839  257.758   32.714  183.213   19.641   15.944   1.0259   13.488   0.7281 2.455491 1.258029 
1 1 1   -9   24   28 o   22.008   0.5966  480.493   24.372  513.167   44.143  466.165   29.231   22.497   0.9811   21.519   0.6792 0.9780979 1.193227 
1 1 1   -9   24   29 o   27.174   0.6079  732.236   30.941  789.010   55.199  706.226   37.362   27.877   0.9900   26.472   0.7057 1.404551 1.215811 
1 1 1   -9   24   30 o   4.7957   1.2995   17.570   17.642   9.8561   26.764   23.496   23.461   4.5402   1.8565   5.0512   1.8187 -0.5110335 2.598917 
1 1 1   -9   24   31 o   9.1887   0.9621   85.849   17.681   0.0000   0.0000   85.849   17.681  ?   ?    9.1887   0.9621      ?      ? 
1 1 1   -9   24   32 o   23.790   1.0445  578.768   49.697   0.0000   0.0000  578.768   49.697  ?   ?    23.790   1.0445      ?      ? 
1 1 1   -9   24   33 o   14.812   0.7140  222.073   21.153   0.0000   0.0000  222.073   21.153  ?   ?    14.812   0.7140      ?      ? 
1 1 1   -9   24   34 o   13.849   1.0393  197.167   28.785   0.0000   0.0000  197.167   28.785  ?   ?    13.849   1.0393      ?      ? 
1 1 1   -9   24   35 o   18.095   0.6868  332.039   24.855   0.0000   0.0000  332.039   24.855  ?   ?    18.095   0.6868      ?      ? 
1 1 1   -9   24   36 o   19.806   0.6757  398.109   26.765   0.0000   0.0000  398.109   26.765  ?   ?    19.806   0.6757      ?      ? 
1 1 1   -9   24   37 o   5.3311   1.1184   30.706   11.544   0.0000   0.0000   30.706   11.544  ?   ?    5.3311   1.1184      ?      ? 
1 1 1   -9   24   38 o   4.6360   1.2312   23.645   11.608   0.0000   0.0000   23.645   11.608  ?   ?    4.6360   1.2312      ?      ? 
1 1 1   -9   24   39 o   14.845   0.6069  224.444   18.018   0.0000   0.0000  224.444   18.018  ?   ?    14.845   0.6069      ?      ? 
1 1 1   -9   24   40 o   18.203   0.5842  337.870   21.268   0.0000   0.0000  337.870   21.268  ?   ?    18.203   0.5842      ?      ? 
1 1 1   -9   24   41 o   4.8748   1.2174   26.935   11.834   0.0000   0.0000   26.935   11.834  ?   ?    4.8748   1.2174      ?      ? 
1 1 1   -9   24   42 o   12.390   0.6505  158.408   16.120   0.0000   0.0000  158.408   16.120  ?   ?    12.390   0.6505      ?      ? 
1 1 1   -9   24   43 o   13.900   0.6779  190.058   15.640  244.263   34.788  176.325   17.510   14.772   1.1775   13.028   0.6720 1.744381 1.355743 
1 1 1   -9   25    1 o   36.463   0.6704  1310.58   46.247  1257.86   56.328  1419.62   81.009   35.393   0.7958   37.534   1.0791 -2.141697 1.340801 
1 1 1   -9   25    2 o   31.231   0.6416  979.649   37.493  977.760   45.571  983.607   65.960   31.214   0.7300   31.248   1.0554 -0.3366470E-01 1.283273 
1 1 1   -9   25    3 f   50.675   0.8099  2554.11   77.317  2485.49   94.043  2697.24  135.816   49.708   0.9460   51.641   1.3150 -1.933041 1.619891 
1 1 1   -9   25    4 o   31.478   0.6351  986.802   37.254  970.781   44.962  1021.89   66.537   31.103   0.7228   31.852   1.0445 -0.7483749 1.270166 
1 1 1   -9   25    5 o   39.778   0.5637  1588.95   44.842  1556.22   63.180  1622.18   63.657   39.364   0.8025   40.192   0.7919 -0.8278313 1.127447 
1 1 1   -9   25    6 o   15.114   0.5160  229.871   15.217  226.527   24.258  232.041   19.540   15.017   0.8077   15.211   0.6423 -0.1940460 1.031907 
1 1 1   -9   25    7 f   4.2123   0.7980   18.327   6.8604   15.969   9.2932   21.152   10.170   3.9323   1.1249   4.4923   1.1323 -0.5600009 1.596079 
1 1 1   -9   25    8 o   19.489   0.5058  379.322   19.465  393.114   30.264  369.592   25.419   19.785   0.7648   19.194   0.6622 0.5907536 1.011661 
1 1 1   -9   25    9 o   19.562   0.6288  383.854   24.600   0.0000   0.0000  383.854   24.600  ?   ?    19.562   0.6288      ?      ? 
1 1 1   -9   25   10 o   8.7899   0.8002   77.832   13.751  101.816   20.278   57.414   18.709   10.049   1.0089   7.5305   1.2422 2.518738 1.600327 
1 1 1   -9   25   11 o   15.218   0.6511  234.016   19.749  247.039   27.351  219.831   28.544   15.668   0.8729   14.769   0.9664 0.8985214 1.302204 
1 1 1   -9   25   12 o   28.781   0.7099  837.932   40.619  862.124   55.001  808.908   60.245   29.254   0.9401   28.307   1.0641 0.9465103 1.419888 
1 1 1   -9   25   13 o   34.337   0.7818  1202.76   53.089  1307.29   72.087  1078.86   78.479   36.014   1.0008   32.660   1.2015 3.353951 1.563694 
1 1 1   -9   25   14 o   25.579   0.5592  640.082   27.655  723.998   46.511  594.190   34.395   26.829   0.8668   24.329   0.7069 2.500183 1.118491 
1 1 1   -9   25   15 o   9.8378   0.5006   97.557   9.8028  107.959   13.809   86.991   13.918   10.371   0.6658   9.3048   0.7479 1.065981 1.001291 
1 1 1   -9   25   16 o   23.575   0.4748  557.769   22.377  538.427   31.177  578.320   32.137   23.153   0.6733   23.996   0.6696 -0.8429852 0.9495746 
1 1 1   -9   25   17 o   3.3326   0.8279   9.8374   6.9231   12.319   9.5178   7.0490   10.089   3.5534   1.1625   3.1118   1.1792 0.4416270 1.655900 
1 1 1   -9   25   18 o   36.782   0.5596  1362.34   41.128  1431.74   58.221  1293.22   58.107   37.723   0.7717   35.840   0.8106 1.882488 1.119212 
1 1 1   -9   25   19 o   42.948   0.6058  1859.46   52.012  1929.08   73.670  1790.28   73.443   43.755   0.8418   42.141   0.8714 1.614887 1.211628 
1 1 1   -9   25   20 o   33.484   0.6269  1107.88   40.212  1210.02   68.661  1054.55   49.611   34.599   0.9922   32.370   0.7663 2.229286 1.253704 
1 1 1   -9   25   21 o   35.317   0.6401  1226.05   43.215  1368.62   74.456  1153.62   53.069   36.785   1.0120   33.849   0.7839 2.936214 1.280129 
1 1 1   -9   25   22 o   25.754   0.5831  655.404   28.510  709.420   49.571  628.705   34.850   26.503   0.9352   25.005   0.6969 1.498032 1.166294 
1 1 1   -9   25   23 o   16.943   0.5951  274.023   18.582  329.422   34.939  252.171   21.943   18.051   0.9678   15.835   0.6929 2.215762 1.190225 
1 1 1   -9   25   24 o   6.5511   1.0023   36.401   10.986   66.259   24.417   28.823   12.301   7.8819   1.6035   5.2203   1.2029 2.661558 2.004556 
1 1 1   -9   25   25 o   19.345   0.5995  366.576   21.371  406.674   39.555  350.047   25.397   20.037   0.9870   18.652   0.6808 1.384855 1.199061 
1 1 1   -9   25   26 o   14.819   0.6458  221.452   17.043  223.594   32.670  220.651   19.977   14.830   1.1015   14.808   0.6745 0.2196503E-01 1.291580 
1 1 1   -9   25   27 o   15.669   0.6382  235.742   17.910  277.777   35.231  221.093   20.798   16.524   1.0661   14.814   0.7020 1.710377 1.276431 
1 1 1   -9   25   28 o   25.791   0.5626  649.220   25.110  717.614   51.419  627.802   28.774   26.591   0.9668   24.990   0.5757 1.600918 1.125269 
1 1 1   -9   25   29 o   11.282   0.7547  130.781   12.963  128.171   30.602  131.352   14.311   11.141   1.3733   11.422   0.6264 -0.2808628 1.509473 
1 1 1   -9   25   30 o   14.496   0.6980  213.278   18.361  215.635   34.112  212.318   21.786   14.498   1.1765   14.495   0.7515 0.2998352E-02 1.396014 
1 1 1   -9   25   31 o   29.900   0.7600  905.344   45.448   0.0000   0.0000  905.344   45.448  ?   ?    29.900   0.7600      ?      ? 
1 1 1   -9   25   32 o   6.3826   1.2391   43.562   15.247   0.0000   0.0000   43.562   15.247  ?   ?    6.3826   1.2391      ?      ? 
1 1 1   -9   25   33 o   10.363   1.0449  110.512   21.657   0.0000   0.0000  110.512   21.657  ?   ?    10.363   1.0449      ?      ? 
1 1 1   -9   25   34 o   10.007   0.9523  102.311   17.720  115.246   32.230   96.707   21.213   10.358   1.5559   9.6569   1.0984 0.7007036 1.904512 
1 1 1   -9   25   35 o   4.1778   1.1762   10.233   15.893 -13.2430   27.011   22.665   19.656   3.6217   1.6578   4.7339   1.6689 -1.112212 2.352373 
1 1 1   -9   25   36 o   8.0476   1.0212   69.743   12.116   72.334   29.102   69.200   13.326   7.8754   1.8747   8.2197   0.8106 -0.3442888 2.042429 
1 1 1   -9   25   37 o   4.9556   1.0381   30.882   10.633   3.1028   27.698   35.684   11.516   4.1430   1.7991   5.7683   1.0363 -1.625351 2.076238 
1 1 1   -9   25   38 o   26.202   0.6429  691.426   32.339  802.121   55.481  634.462   39.800   27.620   1.0044   24.784   0.8029 2.835745 1.285857 
1 1 1   -9   25   39 f   17.963   0.6090  317.210   18.419  373.909   39.617  301.574   20.805   18.742   1.0569   17.185   0.6053 1.556700 1.217982 
1 1 1   -9   25   40 o   14.614   0.6065  218.585   17.728   0.0000   0.0000  218.585   17.728  ?   ?    14.614   0.6065      ?      ? 
1 1 1   -9   25   41 o   10.587   0.6881  116.065   14.569   0.0000   0.0000  116.065   14.569  ?   ?    10.587   0.6881      ?      ? 
1 1 1   -9   25   42 o   5.0472   1.2034   29.569   11.977   0.0000   0.0000   29.569   11.977  ?   ?    5.0472   1.2034      ?      ? 
1 1 1   -9   26    1 o   27.957   0.4419  775.218   24.507  718.751   32.258  852.295   37.688   26.769   0.6025   29.144   0.6466 -2.374395 0.8837972 
1 1 1   -9   26    2 o   29.722   0.5507  832.367   29.022  774.362   33.441  1009.35   58.414   27.786   0.6018   31.659   0.9225 -3.873257 1.101460 
1 1 1   -9   26    3 o   13.969   0.5570  194.331   14.596  191.011   17.719  201.337   25.742   13.797   0.6421   14.141   0.9102 -0.3437223 1.113928 
1 1 1   -9   26    4 o   16.442   0.5311  260.178   16.575  237.860   20.097  307.664   29.314   15.395   0.6527   17.489   0.8381 -2.093781 1.062240 
1 1 1   -9   26    5 f   26.781   0.6812  721.201   36.442  690.159   50.052  756.221   53.163   26.170   0.9563   27.391   0.9704 -1.220766 1.362433 
1 1 1   -9   26    6 o   2.9939   0.7584   6.2289   6.5321   13.289   8.4389  -4.3235   10.317   3.6100   1.0828   2.3778   1.0622 1.232180 1.516833 
1 1 1   -9   26    7 o   8.5880   0.6535   77.619   10.605   87.144   13.524   62.411   17.089   9.3146   0.7260   7.8613   1.0869 1.453242 1.307047 
1 1 1   -9   26    8 o   21.005   0.9423  444.378   39.585   0.0000   0.0000  444.378   39.585  ?   ?    21.005   0.9423      ?      ? 
1 1 1   -9   26    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   26   10 o   28.073   0.9439  793.550   52.996  793.550   52.996   0.0000   0.0000   28.073   0.9439  ?   ?       ?      ? 
1 1 1   -9   26   11 o   10.145   1.0097  103.771   20.487  103.771   20.487   0.0000   0.0000   10.145   1.0097  ?   ?       ?      ? 
1 1 1   -9   26   12 o   15.989   0.8825  257.439   28.222  257.439   28.222   0.0000   0.0000   15.989   0.8825  ?   ?       ?      ? 
1 1 1   -9   26   13 o   16.828   0.6390  286.282   21.440  300.774   29.690  270.490   30.992   17.281   0.8591   16.375   0.9463 0.9055710 1.278093 
1 1 1   -9   26   14 o   21.676   0.5413  454.401   22.749  546.755   38.280  403.972   28.287   23.304   0.8213   20.049   0.7054 3.254814 1.082697 
1 1 1   -9   26   15 o   9.1742   0.6709   83.323   11.500   89.474   20.600   80.538   13.860   9.4015   1.0956   8.9469   0.7746 0.4546051 1.341753 
1 1 1   -9   26   16 o   7.0306   0.8710   56.435   10.389   40.000   19.135   63.304   12.371   6.1303   1.5576   7.9310   0.7799 -1.800676 1.741927 
1 1 1   -9   26   17 o   24.005   0.5703  574.055   26.379  603.427   44.087  557.676   32.922   24.457   0.9013   23.553   0.6989 0.9043388 1.140528 
1 1 1   -9   26   18 o   37.148   0.6598  1365.04   47.147  1494.64   79.797  1295.54   58.438   38.433   1.0381   35.863   0.8148 2.570400 1.319675 
1 1 1   -9   26   19 o   32.445   0.6264  1039.87   38.890  1137.00   66.597  989.615   47.907   33.535   0.9930   31.356   0.7639 2.178789 1.252820 
1 1 1   -9   26   20 o   27.891   0.5959  759.548   31.823  868.568   54.884  704.332   39.059   29.325   0.9358   26.457   0.7382 2.867846 1.191897 
1 1 1   -9   26   21 o   13.977   0.6501  196.027   16.338  200.247   30.935  194.395   19.240   14.051   1.1008   13.904   0.6919 0.1478119 1.300171 
1 1 1   -9   26   22 o   27.786   0.5991  764.700   31.544  823.102   54.992  736.060   38.509   28.526   0.9639   27.046   0.7119 1.480497 1.198297 
1 1 1   -9   26   23 o   26.096   0.6011  680.093   29.500  709.317   51.832  666.092   35.877   26.466   0.9792   25.726   0.6973 0.7396736 1.202119 
1 1 1   -9   26   24 o   25.508   0.5899  643.031   28.453  698.732   49.917  616.224   34.629   26.274   0.9499   24.742   0.6998 1.531845 1.179853 
1 1 1   -9   26   25 o   26.348   0.5570  667.916   25.572  768.098   52.292  636.429   29.316   27.531   0.9497   25.164   0.5825 2.366680 1.114093 
1 1 1   -9   26   26 o   13.826   0.6481  185.480   14.128  207.328   32.992  180.574   15.634   14.250   1.1576   13.402   0.5833 0.8479118 1.296256 
1 1 1   -9   26   27 o   6.3774   1.0781   44.441   10.162   38.094   28.061   45.399   10.901   6.0536   1.9969   6.7012   0.8134 -0.6475759 2.156163 
1 1 1   -9   26   28 o   5.4297   0.9998   38.508   9.7870   2.1806   27.906   43.602   10.451   4.2935   1.8343   6.5659   0.7958 -2.272492 1.999537 
1 1 1   -9   26   29 o   6.0324   1.0846   29.360   10.069   58.349   26.777   24.586   10.866   7.2620   1.8411   4.8027   1.1470 2.459303 2.169168 
1 1 1   -9   26   30 o   13.865   0.5853  193.749   16.229   0.0000   0.0000  193.749   16.229  ?   ?    13.865   0.5853      ?      ? 
1 1 1   -9   26   31 o   8.2204   1.0101   69.312   16.607   0.0000   0.0000   69.312   16.607  ?   ?    8.2204   1.0101      ?      ? 
1 1 1   -9   26   32 o   9.5648   0.9058   93.570   17.327   0.0000   0.0000   93.570   17.327  ?   ?    9.5648   0.9058      ?      ? 
1 1 1   -9   26   33 o   4.8229   1.9314   17.127   28.285   17.127   28.285   0.0000   0.0000   4.8229   1.9314  ?   ?       ?      ? 
1 1 1   -9   26   34 o   10.419   0.8730  107.495   17.376  137.548   30.547   93.118   21.128   11.386   1.3414   9.4519   1.1176 1.934414 1.745982 
1 1 1   -9   26   35 o   11.122   0.8890  129.276   19.339  139.818   31.202  122.700   24.643   11.429   1.3650   10.815   1.1393 0.6139908 1.778031 
1 1 1   -9   26   36 o   9.1417   0.8446   77.853   12.549  109.029   29.313   70.857   13.886   9.9898   1.4671   8.2937   0.8371 1.696104 1.689170 
1 1 1   -9   26   37 o   4.6505   1.1595   9.9914   12.807   50.697   26.839  -2.0108   14.574   6.4018   1.9334   2.8992   1.2806 3.502629 2.319069 
1 1 1   -9   26   38 o   14.453   0.6475  201.624   15.675  252.945   34.402  188.178   17.609   15.354   1.1203   13.552   0.6496 1.801169 1.295050 
1 1 1   -9   26   39 f   5.2397   1.1301   31.068   10.699   32.682   27.384   30.777   11.623   5.2341   1.9513   5.2453   1.1405 -0.1115942E-01 2.260185 
1 1 1   -9   26   40 o   8.0487   0.9718   65.588   11.764   90.986   28.788   60.496   12.890   8.5238   1.7474   7.5736   0.8510 0.9502349 1.943583 
1 1 1   -9   26   41 o   12.627   0.7558  167.016   14.773  188.262   34.748  162.329   16.322   12.740   1.3637   12.514   0.6521 0.2260103 1.511627 
1 1 1   -9   27    1 o   30.808   0.5644  956.088   31.259  958.865   36.900  949.030   58.827   30.922   0.5967   30.694   0.9583 0.2273216 1.128842 
1 1 1   -9   27    2 o   4.3961   0.8861   17.212   6.9850   14.929   7.8368   26.034   15.406   3.7839   1.0147   5.0082   1.4529 -1.224283 1.772186 
1 1 1   -9   27    3 f   25.419   0.5242  646.389   23.846  643.182   28.013  654.831   45.446   25.330   0.5530   25.509   0.8908 -0.1787472 1.048456 
1 1 1   -9   27    4 o   31.268   0.5539  955.231   31.138  922.027   36.434  1045.20   59.972   30.320   0.6008   32.216   0.9308 -1.895863 1.107847 
1 1 1   -9   27    5 o   26.703   0.5696  713.375   29.045  705.092   35.967  728.899   49.242   26.503   0.6786   26.904   0.9151 -0.4015522 1.139260 
1 1 1   -9   27    6 o   24.127   0.5467  572.655   25.021  547.414   30.535  624.244   43.653   23.353   0.6538   24.901   0.8765 -1.548100 1.093480 
1 1 1   -9   27    7 o   39.446   1.0691  1572.26   84.344  1572.26   84.344   0.0000   0.0000   39.446   1.0691  ?   ?       ?      ? 
1 1 1   -9   27    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   27    9 o   6.5820   1.4052   45.792   17.936   45.792   17.936   0.0000   0.0000   6.5820   1.4052  ?   ?       ?      ? 
1 1 1   -9   27   10 o   14.307   0.9283  206.480   26.564  206.480   26.564   0.0000   0.0000   14.307   0.9283  ?   ?       ?      ? 
1 1 1   -9   27   11 o   20.054   0.8840  405.347   35.457  405.347   35.457   0.0000   0.0000   20.054   0.8840  ?   ?       ?      ? 
1 1 1   -9   27   12 f   44.811   1.1981  2037.84  107.373  2037.84  107.373   0.0000   0.0000   44.811   1.1981  ?   ?       ?      ? 
1 1 1   -9   27   13 o   24.973   0.9195  629.239   45.926  629.239   45.926   0.0000   0.0000   24.973   0.9195  ?   ?       ?      ? 
1 1 1   -9   27   14 f   7.9347   1.2342   64.002   19.585   64.002   19.585   0.0000   0.0000   7.9347   1.2342  ?   ?       ?      ? 
1 1 1   -9   27   15 o   15.814   0.9030  252.326   28.559  252.326   28.559   0.0000   0.0000   15.814   0.9030  ?   ?       ?      ? 
1 1 1   -9   27   16 o   18.483   0.7060  355.444   25.229  442.116   34.881  260.353   36.536   20.946   0.8326   16.020   1.1403 4.926016 1.411967 
1 1 1   -9   27   17 o   30.635   0.6053  918.648   35.985  1058.77   60.084  840.277   44.935   32.381   0.9278   28.888   0.7777 3.492338 1.210634 
1 1 1   -9   27   18 f   14.291   0.5606  191.615   15.205  251.709   27.242  164.423   18.325   15.798   0.8622   12.785   0.7167 3.012699 1.121168 
1 1 1   -9   27   19 o   6.3912   0.8855   32.916   8.6226   61.556   22.041   27.741   9.3693   7.6208   1.4995   5.1616   0.9423 2.459203 1.771036 
1 1 1   -9   27   20 o   16.856   0.5906  286.940   16.825  286.052   34.794  287.211   19.222   16.800   1.0355   16.913   0.5683 -0.1129913 1.181210 
1 1 1   -9   27   21 o   23.316   0.5483  531.138   22.273  582.508   45.076  514.544   25.619   23.996   0.9393   22.636   0.5659 1.359901 1.096572 
1 1 1   -9   27   22 o   21.455   0.5407  432.882   20.207  528.439   41.867  403.860   23.073   22.859   0.9158   20.052   0.5753 2.807352 1.081496 
1 1 1   -9   27   23 o   13.192   0.6581  187.586   13.417  158.295   29.904  194.968   15.012   12.450   1.2009   13.933   0.5387 -1.483098 1.316241 
1 1 1   -9   27   24 o   14.716   0.6221  223.439   14.789  211.816   32.104  226.570   16.662   14.415   1.1136   15.016   0.5548 -0.6010675 1.244109 
1 1 1   -9   27   25 o   7.6240   0.9844   59.608   10.234   63.116   27.516   59.044   11.025   7.5963   1.8323   7.6518   0.7205 -0.5541039E-01 1.968880 
1 1 1   -9   27   26 o   18.874   0.5875  353.184   18.364  373.891   39.635  347.524   20.722   19.157   1.0345   18.591   0.5573 0.5659084 1.175031 
1 1 1   -9   27   27 o   8.1026   0.9654   66.174   10.648   73.440   28.537   64.998   11.477   8.1818   1.7934   8.0233   0.7152 0.1585407 1.930773 
1 1 1   -9   27   28 o   2.9937   0.8850   3.8053   8.0873 -39.6246   24.804   8.9713   8.5547   2.8549   1.3857   3.1325   1.1013 -0.2776060 1.770089 
1 1 1   -9   27   29 o   10.724   0.7874  115.419   12.404  123.030   31.184  113.988   13.520   10.823   1.4406   10.625   0.6363 0.1986485 1.574874 
1 1 1   -9   27   30 o   16.035   0.5666  259.271   18.171   0.0000   0.0000  259.271   18.171  ?   ?    16.035   0.5666      ?      ? 
1 1 1   -9   27   31 o   12.636   0.8047  162.720   20.335   0.0000   0.0000  162.720   20.335  ?   ?    12.636   0.8047      ?      ? 
1 1 1   -9   27   32 o   3.3431   1.4241   1.8403   16.732   0.0000   0.0000   1.8403   16.732  ?   ?    3.3431   1.4241      ?      ? 
1 1 1   -9   27   33 o   9.7695   1.0731  113.226   18.532   73.789   29.560  138.761   23.786   7.9719   1.8839   11.567   1.0282 -3.595187 2.146196 
1 1 1   -9   27   34 o   4.4101   1.1979   13.717   13.347   28.328   26.356   8.6768   15.479   5.2283   1.9208   3.5919   1.4320 1.636340 2.395876 
1 1 1   -9   27   35 o   13.844   0.6988  183.954   17.191  236.829   34.734  166.801   19.784   14.943   1.1622   12.744   0.7762 2.199253 1.397536 
1 1 1   -9   27   36 o   13.481   0.7003  177.491   17.339  228.482   33.097  158.204   20.355   14.611   1.1326   12.350   0.8241 2.260618 1.400690 
1 1 1   -9   27   37 o   10.674   0.7996  120.232   13.553  126.163   30.457  118.767   15.133   10.606   1.4358   10.742   0.7044 -0.1359005 1.599296 
1 1 1   -9   27   38 o   9.7068   0.8625   94.493   13.061  119.262   31.276   89.261   14.375   10.149   1.5408   9.2643   0.7758 0.8850107 1.725097 
1 1 1   -9   27   39 o   4.3079   1.1039   20.365   10.541   15.511   26.560   21.272   11.484   4.3204   1.8151   4.2953   1.2569 0.2507067E-01 2.207739 
1 1 1   -9   27   40 o   6.3769   1.1324   48.652   11.721   54.008   29.566   47.653   12.767   6.1136   2.0508   6.6402   0.9613 -0.5266361 2.264882 
1 1 1   -9   28    1 o   23.435   0.5150  549.352   21.843  545.572   25.837  558.822   40.896   23.321   0.5539   23.549   0.8683 -0.2282162 1.029946 
1 1 1   -9   28    2 o   6.0810   0.8101   42.571   7.7826   45.960   8.8254   30.719   16.504   6.7648   0.6523   5.3972   1.4832 1.367562 1.620271 
1 1 1   -9   28    3 o   8.9139   0.6040   79.140   8.9490   78.424   10.127   81.692   19.115   8.8410   0.5728   8.9868   1.0635 -0.1457987 1.207948 
1 1 1   -9   28    4 o   17.455   0.5296  297.179   17.626  277.613   21.551  336.713   30.634   16.626   0.6481   18.284   0.8377 -1.658255 1.059137 
1 1 1   -9   28    5 o   12.251   0.5828  153.689   12.581  156.674   14.741  145.683   24.143   12.495   0.5899   12.008   1.0053 0.4868145 1.165582 
1 1 1   -9   28    6 o   15.460   0.6021  234.860   18.267  179.727   24.003  310.730   28.158   13.351   0.8990   17.569   0.8013 -4.218721 1.204269 
1 1 1   -9   28    7 o   24.150   0.9029  588.194   43.612   0.0000   0.0000  588.194   43.612  ?   ?    24.150   0.9029      ?      ? 
1 1 1   -9   28    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   28    9 o   17.450   0.9101  307.224   31.763  307.224   31.763   0.0000   0.0000   17.450   0.9101  ?   ?       ?      ? 
1 1 1   -9   28   10 o   17.543   0.9002  310.483   31.585  310.483   31.585   0.0000   0.0000   17.543   0.9002  ?   ?       ?      ? 
1 1 1   -9   28   11 o   26.049   0.9333  685.015   48.621  685.015   48.621   0.0000   0.0000   26.049   0.9333  ?   ?       ?      ? 
1 1 1   -9   28   12 o   35.724   0.7521  1291.90   53.727  1275.04   75.192  1309.48   76.796   35.488   1.0594   35.960   1.0678 -0.4726753 1.504158 
1 1 1   -9   28   13 f   23.925   0.9159  577.770   43.824  577.770   43.824   0.0000   0.0000   23.925   0.9159  ?   ?       ?      ? 
1 1 1   -9   28   14 o   29.358   0.9675  871.105   56.811  871.105   56.811   0.0000   0.0000   29.358   0.9675  ?   ?       ?      ? 
1 1 1   -9   28   15 o   23.217   0.9073  544.164   42.129  544.164   42.129   0.0000   0.0000   23.217   0.9073  ?   ?       ?      ? 
1 1 1   -9   28   16 o   11.833   1.0055  141.683   23.797  141.683   23.797   0.0000   0.0000   11.833   1.0055  ?   ?       ?      ? 
1 1 1   -9   28   17 o   29.632   0.9753  888.283   57.802  888.283   57.802   0.0000   0.0000   29.632   0.9753  ?   ?       ?      ? 
1 1 1   -9   28   18 o   16.801   0.6882  288.969   22.763  344.664   32.047  232.254   32.339   18.475   0.8673   15.128   1.0689 3.347087 1.376482 
1 1 1   -9   28   19 o   8.9912   0.7310   82.936   11.101   80.183   22.772   83.795   12.715   8.8579   1.2854   9.1246   0.6967 -0.2667074 1.462085 
1 1 1   -9   28   20 o   25.421   0.5889  604.168   28.750  847.375   49.840  482.876   35.197   28.963   0.8604   21.878   0.8044 7.085554 1.177846 
1 1 1   -9   28   21 o   22.050   0.5766  453.823   24.157  616.284   43.236  380.091   29.127   24.684   0.8758   19.415   0.7501 5.269682 1.153111 
1 1 1   -9   28   22 o   24.824   0.5902  602.000   27.837  689.552   48.844  559.884   33.877   26.081   0.9364   23.567   0.7187 2.514345 1.180426 
1 1 1   -9   28   23 o   11.795   0.6793  131.889   12.947  157.548   29.693  125.865   14.387   12.408   1.1965   11.181   0.6433 1.226833 1.358508 
1 1 1   -9   28   24 o   29.931   0.5748  866.333   30.529  993.678   60.623  823.064   35.337   31.268   0.9694   28.594   0.6179 2.673708 1.149593 
1 1 1   -9   28   25 f   12.473   0.6753  160.173   13.419  154.883   29.794  161.519   15.030   12.278   1.2133   12.668   0.5932 -0.3895502 1.350572 
1 1 1   -9   28   26 o   13.254   0.6891  189.012   14.325  163.083   31.455  195.797   16.091   12.565   1.2517   13.944   0.5770 -1.379239 1.378290 
1 1 1   -9   28   27 o   6.8832   1.0509   61.647   10.467   32.694   27.718   66.463   11.304   5.6603   1.9828   8.1061   0.6973 -2.445786 2.101842 
1 1 1   -9   28   28 o   4.9372   1.1484   17.231   9.3923   42.064   27.298   13.896   10.003   6.1770   1.9642   3.6974   1.1905 2.479564 2.296830 
1 1 1   -9   28   29 f   10.425   0.6441  109.937   13.430   0.0000   0.0000  109.937   13.430  ?   ?    10.425   0.6441      ?      ? 
1 1 1   -9   28   30 o   7.0493   0.8034   50.695   11.327   0.0000   0.0000   50.695   11.327  ?   ?    7.0493   0.8034      ?      ? 
1 1 1   -9   28   31 o   11.604   0.6266  136.405   14.542   0.0000   0.0000  136.405   14.542  ?   ?    11.604   0.6266      ?      ? 
1 1 1   -9   28   32 f   16.664   0.7644  289.965   25.426  281.040   36.706  298.198   35.255   16.392   1.1196   16.935   1.0409 -0.5435505 1.528702 
1 1 1   -9   28   33 o   14.439   0.8301  219.059   23.891  235.491   35.615  205.616   32.214   14.915   1.1939   13.963   1.1536 0.9525146 1.660168 
1 1 1   -9   28   34 o   6.1935   1.3320   43.256   18.063   63.419   28.786   30.161   23.198   7.1986   1.9508   5.1884   1.8142 2.010229 2.663971 
1 1 1   -9   28   35 o   8.2975   1.0135   78.703   13.376   75.511   28.245   79.625   15.188   7.8565   1.8314   8.7385   0.8690 -0.8819494 2.027078 
1 1 1   -9   28   36 o   4.1129   1.1617   11.950   11.468   23.923   27.646   9.4621   12.603   4.8511   1.9202   3.3746   1.3080 1.476497 2.323361 
1 1 1   -9   28   37 o   4.7731   1.1150   27.385   11.171   16.329   28.112   29.459   12.174   4.4625   1.8706   5.0837   1.2141 -0.6212449 2.230087 
1 1 1   -9   28   38 o   8.3267   1.0410   85.758   12.828   73.938   29.027   88.627   14.300   7.4521   1.9317   9.2013   0.7771 -1.749233 2.082095 
1 1 1   -9   28   39 o   10.894   0.8003  128.486   13.642  138.013   31.155  126.226   15.174   10.784   1.4445   11.003   0.6895 -0.2192621 1.600626 
1 1 1   -9   29    1 o   17.712   0.4883  302.553   15.831  285.127   18.668  347.177   29.874   16.857   0.5537   18.567   0.8045 -1.709450 0.9766369 
1 1 1   -9   29    2 f   15.414   0.5210  246.595   13.978  255.092   16.337  223.376   27.005   15.949   0.5122   14.879   0.9075 1.070040 1.042064 
1 1 1   -9   29    3 o   19.405   0.4961  367.496   17.176  354.742   20.003  403.295   33.514   18.805   0.5319   20.005   0.8376 -1.199818 0.9922085 
1 1 1   -9   29    4 o   30.172   0.5936  905.340   34.234  877.632   42.271  958.149   58.358   29.542   0.7154   30.802   0.9473 -1.260431 1.187111 
1 1 1   -9   29    5 o   18.219   0.6280  333.596   22.499  256.668   30.672  423.218   33.106   15.940   0.9621   20.499   0.8075 -4.558980 1.256084 
1 1 1   -9   29    6 o   6.8874   1.2527   49.687   16.620   0.0000   0.0000   49.687   16.620  ?   ?    6.8874   1.2527      ?      ? 
1 1 1   -9   29    7 o   21.332   0.8922  459.081   38.062   0.0000   0.0000  459.081   38.062  ?   ?    21.332   0.8922      ?      ? 
1 1 1   -9   29    8 o   19.867   0.9059  398.340   35.995  398.340   35.995   0.0000   0.0000   19.867   0.9059  ?   ?       ?      ? 
1 1 1   -9   29    9 o   24.405   0.9270  601.379   45.244  601.379   45.244   0.0000   0.0000   24.405   0.9270  ?   ?       ?      ? 
1 1 1   -9   29   10 o   33.980   1.0367  1168.83   70.454  1168.83   70.454   0.0000   0.0000   33.980   1.0367  ?   ?       ?      ? 
1 1 1   -9   29   11 o   13.367   0.9501  180.538   25.400  180.538   25.400   0.0000   0.0000   13.367   0.9501  ?   ?       ?      ? 
1 1 1   -9   29   12 o   25.255   0.6651  644.065   33.586  628.583   46.875  660.399   48.146   24.943   0.9396   25.566   0.9416 -0.6229210 1.330230 
1 1 1   -9   29   13 o   25.799   0.6708  672.104   34.594  641.996   48.147  704.235   49.739   25.201   0.9553   26.398   0.9421 -1.197212 1.341695 
1 1 1   -9   29   14 o   16.765   0.7118  279.433   23.432  259.243   29.965  311.205   37.591   16.014   0.9356   17.516   1.0730 -1.501951 1.423630 
1 1 1   -9   29   15 o   5.8232   1.2703   32.352   15.132   27.124   17.936   45.260   28.185   5.1226   1.5870   6.5238   1.9838 -1.401141 2.540508 
1 1 1   -9   29   16 o   25.022   0.6990  630.751   34.770  604.703   46.305  664.423   52.647   24.446   0.9471   25.597   1.0284 -1.151764 1.398046 
1 1 1   -9   29   17 f   15.343   0.7536  233.423   22.596  214.574   28.587  264.804   36.886   14.554   0.9821   16.131   1.1433 -1.577249 1.507221 
1 1 1   -9   29   18 o   26.642   0.7110  712.198   37.676  641.191   50.218  803.624   56.983   25.143   0.9987   28.142   1.0124 -2.999607 1.422086 
1 1 1   -9   29   19 o   17.697   0.7135  317.400   24.971  313.673   32.867  322.489   38.406   17.593   0.9341   17.800   1.0788 -0.2063103 1.427020 
1 1 1   -9   29   20 o   6.7992   0.8790   31.591   9.7560   86.770   23.847   20.500   10.692   9.1939   1.2969   4.4044   1.1869 4.789571 1.758056 
1 1 1   -9   29   21 o   7.5625   0.8690   52.202   10.511   73.296   24.173   47.284   11.672   8.2898   1.5138   6.8353   0.8538 1.454471 1.737957 
1 1 1   -9   29   22 o   20.646   0.5830  402.528   22.723  520.426   41.156  350.832   27.253   22.649   0.9086   18.643   0.7309 4.006035 1.166055 
1 1 1   -9   29   23 o   16.955   0.5996  265.709   18.915  364.069   35.560  226.898   22.337   18.925   0.9395   14.986   0.7453 3.939558 1.199220 
1 1 1   -9   29   24 o   17.429   0.6057  304.721   19.401  317.911   35.553  299.127   23.153   17.644   1.0075   17.214   0.6725 0.4295540 1.211355 
1 1 1   -9   29   25 o   8.2288   0.8781   53.033   12.086  112.996   27.557   38.752   13.448   10.419   1.3224   6.0386   1.1556 4.380463 1.756219 
1 1 1   -9   29   26 o   14.225   0.6738  205.325   16.696  210.299   33.169  203.637   19.322   14.262   1.1628   14.188   0.6809 0.7404995E-01 1.347553 
1 1 1   -9   29   27 f   3.2407   1.0027   2.2155   9.2088  -8.6530   25.457   3.8519   9.8777   3.6755   1.6532   2.8060   1.1351 0.8694787 2.005390 
1 1 1   -9   29   28 o   8.4389   1.0008   79.937   12.559   71.211   28.611   82.019   13.978   7.9036   1.8438   8.9741   0.7788 -1.070550 2.001518 
1 1 1   -9   29   29 o   4.6736   1.2272   23.728   11.618   0.0000   0.0000   23.728   11.618  ?   ?    4.6736   1.2272      ?      ? 
1 1 1   -9   29   30 o   8.4871   0.8207   73.735   13.931   0.0000   0.0000   73.735   13.931  ?   ?    8.4871   0.8207      ?      ? 
1 1 1   -9   29   31 o   15.826   0.5915  253.858   18.721   0.0000   0.0000  253.858   18.721  ?   ?    15.826   0.5915      ?      ? 
1 1 1   -9   29   32 o   7.3243   1.0312   50.480   12.003   77.146   28.373   44.668   13.246   8.1098   1.7966   6.5388   1.0129 1.570942 2.062479 
1 1 1   -9   29   33 o   8.9669   1.1268   93.985   19.069   82.211   29.838  102.113   24.792   8.2356   1.8560   9.6982   1.2782 -1.462610 2.253550 
1 1 1   -9   29   34 o   8.5141   1.0655   84.949   15.438   77.757   29.411   87.685   18.138   7.9211   1.8839   9.1072   0.9958 -1.186064 2.130936 
1 1 1   -9   29   35 o   4.3435   1.2307   9.4760   16.925   35.692   27.205  -7.0770   21.618   5.4132   1.9571   3.2738   1.4927 2.139430 2.461369 
1 1 1   -9   29   36 o   12.604   0.7083  154.970   16.153  209.245   31.864  136.197   18.740   13.813   1.1534   11.394   0.8224 2.419530 1.416525 
1 1 1   -9   29   37 o   8.2701   1.0297   81.913   13.893   77.382   28.131   83.374   15.977   7.6930   1.8509   8.8473   0.9030 -1.154263 2.059365 
1 1 1   -9   29   38 o   4.5864   1.1662   19.822   10.964   41.726   26.354   15.237   12.057   5.4675   1.9319   3.7052   1.3070 1.762291 2.332497 
1 1 1   -9   30    1 f   18.215   0.5161  342.371   16.650  352.943   19.625  315.211   31.455   18.757   0.5231   17.673   0.8899 1.083765 1.032290 
1 1 1   -9   30    2 o   5.8812   0.7545   29.956   7.3192   25.676   8.1691   47.374   16.480   5.0480   0.8091   6.7144   1.2738 -1.666381 1.509062 
1 1 1   -9   30    3 o   11.183   0.6065  136.978   10.670  144.914   12.067  108.528   22.847   12.020   0.5019   10.345   1.1043 1.675716 1.213005 
1 1 1   -9   30    4 o   29.748   0.5982  893.534   33.590  896.102   41.234  888.467   57.917   29.852   0.6906   29.643   0.9769 0.2091141 1.196377 
1 1 1   -9   30    5 o   14.411   0.8905  209.596   25.665   0.0000   0.0000  209.596   25.665  ?   ?    14.411   0.8905      ?      ? 
1 1 1   -9   30    6 o   16.116   0.8983  262.173   28.952   0.0000   0.0000  262.173   28.952  ?   ?    16.116   0.8983      ?      ? 
1 1 1   -9   30    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   30    8 o   8.4316   1.1973   72.318   20.190   72.318   20.190   0.0000   0.0000   8.4316   1.1973  ?   ?       ?      ? 
1 1 1   -9   30    9 o   15.357   0.9366  238.396   28.768  238.396   28.768   0.0000   0.0000   15.357   0.9366  ?   ?       ?      ? 
1 1 1   -9   30   10 o   7.9943   1.2536   65.189   20.043   65.189   20.043   0.0000   0.0000   7.9943   1.2536  ?   ?       ?      ? 
1 1 1   -9   30   11 o   16.238   0.6565  266.577   21.316  263.794   29.741  269.516   30.566   16.152   0.9206   16.324   0.9362 -0.1711922 1.313054 
1 1 1   -9   30   12 o   12.094   0.7189  149.198   17.247  169.077   24.228  128.775   24.557   12.928   0.9370   11.259   1.0905 1.668468 1.437792 
1 1 1   -9   30   13 o   35.990   0.7709  1312.13   55.410  1230.77   76.159  1403.63   80.767   34.806   1.0941   37.174   1.0863 -2.367958 1.541788 
1 1 1   -9   30   14 o   22.158   0.6928  493.409   30.446  468.009   40.135  527.838   46.727   21.506   0.9331   22.811   1.0242 -1.305758 1.385531 
1 1 1   -9   30   15 o   6.5651   1.2487   42.333   15.615   35.425   18.501   59.439   29.113   5.7544   1.5658   7.3759   1.9455 -1.621523 2.497353 
1 1 1   -9   30   16 o   11.505   0.8968  136.245   19.300  137.461   23.548  133.757   33.689   11.633   1.0121   11.376   1.4807 0.2576303 1.793551 
1 1 1   -9   30   17 o   21.638   0.7057  473.030   30.225  458.924   39.729  492.410   46.569   21.278   0.9336   21.998   1.0585 -0.7202969 1.411387 
1 1 1   -9   30   18 o   27.279   0.7091  752.670   38.579  709.258   52.220  804.834   57.243   26.424   0.9881   28.135   1.0173 -1.711002 1.418195 
1 1 1   -9   30   19 o   18.271   0.7099  335.741   25.731  311.049   33.884  369.380   39.549   17.497   0.9683   19.045   1.0383 -1.547661 1.419738 
1 1 1   -9   30   20 o   5.2170   1.2652   24.821   15.201   19.568   18.529   35.633   26.585   4.5740   1.6195   5.8600   1.9441 -1.286016 2.530321 
1 1 1   -9   30   21 o   4.1387   1.0597   14.554   9.3986   15.074   22.249   14.441   10.369   4.4955   1.7391   3.7818   1.2115 0.7137253 2.119490 
1 1 1   -9   30   22 o   9.8904   0.8132   97.354   14.379  108.013   27.949   93.517   16.769   10.189   1.3716   9.5919   0.8741 0.5969124 1.626442 
1 1 1   -9   30   23 o   10.424   0.7137  100.347   11.803  130.214   28.198   94.002   12.997   11.204   1.2584   9.6440   0.6738 1.559900 1.427464 
1 1 1   -9   30   24 o   17.927   0.5717  299.417   17.839  383.838   37.309  274.397   20.311   19.367   0.9632   16.487   0.6160 2.880888 1.143305 
1 1 1   -9   30   25 o   8.4585   0.8673   72.203   10.780   80.478   26.150   70.509   11.832   8.5760   1.5829   8.3409   0.7093 0.2350616 1.734582 
1 1 1   -9   30   26 o   23.078   0.5709  524.258   22.914  581.812   46.540  505.842   26.326   23.782   0.9785   22.375   0.5883 1.406496 1.141722 
1 1 1   -9   30   27 o   7.1303   0.9918   45.898   10.893   71.606   26.990   40.896   11.905   7.9550   1.7445   6.3056   0.9440 1.649417 1.983526 
1 1 1   -9   30   28 f   4.4580   1.1539   21.540   10.368   0.0000   0.0000   21.540   10.368  ?   ?    4.4580   1.1539      ?      ? 
1 1 1   -9   30   29 o   18.884   0.6583  362.405   24.863   0.0000   0.0000  362.405   24.863  ?   ?    18.884   0.6583      ?      ? 
1 1 1   -9   30   30 o   12.761   0.6886  166.053   17.574   0.0000   0.0000  166.053   17.574  ?   ?    12.761   0.6886      ?      ? 
1 1 1   -9   30   31 o   5.0693   1.1496   23.849   10.284   39.349   26.604   21.125   11.151   5.7667   1.9452   4.3720   1.2258 1.394728 2.299275 
1 1 1   -9   30   32 o   4.7962   1.0127   28.989   10.050   8.2287   24.996   32.992   10.976   4.0880   1.7410   5.5044   1.0350 -1.416426 2.025449 
1 1 1   -9   30   33 o   6.0806   1.0866   27.235   11.068   81.413   27.593   16.846   12.083   8.2172   1.7335   3.9440   1.3108 4.273196 2.173284 
1 1 1   -9   30   34 o   4.6671   1.0569   24.891   14.012 -11.8206   24.784   42.137   16.987   3.3433   1.5509   5.9909   1.4363 -2.647635 2.113863 
1 1 1   -9   30   35 o   6.1109   1.2611   41.603   16.779   77.569   28.571   22.668   20.731   7.7276   1.8691   4.4942   1.6934 3.233479 2.522117 
1 1 1   -9   30   36 o   3.8498   1.1287   7.9065   12.443   26.081   25.437   2.1894   14.267   4.7036   1.8482   2.9959   1.2961 1.707682 2.257385 
1 1 1   -9   31    1 o   20.583   0.5145  424.798   18.860  422.628   22.092  430.626   36.212   20.519   0.5383   20.647   0.8769 -0.1284733 1.028977 
1 1 1   -9   31    2 o   20.867   0.5079  426.590   18.834  413.327   21.899  464.270   36.911   20.292   0.5396   21.443   0.8607 -1.151012 1.015864 
1 1 1   -9   31    3 o   9.5106   0.6325   93.028   10.343   94.666   11.964   88.182   20.584   9.7054   0.6163   9.3158   1.1048 0.3895226 1.265059 
1 1 1   -9   31    4 o   5.5007   0.8957   29.723   9.4089   22.803   11.649   42.711   15.959   4.6467   1.2330   6.3548   1.2995 -1.708134 1.791393 
1 1 1   -9   31    5 o   2.6478   1.1993  -7.4193   13.670   0.0000   0.0000  -7.4193   13.670  ?   ?    2.6478   1.1993      ?      ? 
1 1 1   -9   31    6 o   13.224   0.9402  176.931   24.867   0.0000   0.0000  176.931   24.867  ?   ?    13.224   0.9402      ?      ? 
1 1 1   -9   31    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   31    8 o   20.699   0.9260  433.378   38.336  433.378   38.336   0.0000   0.0000   20.699   0.9260  ?   ?       ?      ? 
1 1 1   -9   31    9 o   26.033   0.9516  686.107   49.546  686.107   49.546   0.0000   0.0000   26.033   0.9516  ?   ?       ?      ? 
1 1 1   -9   31   10 o   5.4801   1.5325   31.936   17.453   31.936   17.453   0.0000   0.0000   5.4801   1.5325  ?   ?       ?      ? 
1 1 1   -9   31   11 o   9.8336   0.7860   98.767   15.408  105.063   21.455   92.062   22.140   10.167   1.0551   9.5003   1.1653 0.6666164 1.571990 
1 1 1   -9   31   12 o   16.336   0.6599  270.198   21.548  258.779   30.028  282.321   30.941   15.979   0.9396   16.693   0.9268 -0.7140207 1.319734 
1 1 1   -9   31   13 o   9.1261   1.0603   90.152   17.086   94.349   20.594   80.881   30.609   9.6279   1.0695   8.6244   1.8312 1.003474 2.120610 
1 1 1   -9   31   14 o   22.260   0.7011  498.043   30.973  463.798   40.857  544.322   47.495   21.382   0.9554   23.138   1.0263 -1.756466 1.402210 
1 1 1   -9   31   15 o   9.7632   0.9637   95.285   17.675   89.996   21.331  106.871   31.571   9.3879   1.1361   10.138   1.5570 -0.7505732 1.927391 
1 1 1   -9   31   16 o   25.604   0.7109  659.365   36.192  593.823   48.170  744.319   54.842   24.164   0.9968   27.045   1.0139 -2.881372 1.421800 
1 1 1   -9   31   17 o   16.149   0.7152  263.539   22.983  246.130   30.694  285.755   34.675   15.553   0.9867   16.744   1.0354 -1.190804 1.430301 
1 1 1   -9   31   18 o   19.763   0.6925  394.394   27.236  366.121   36.371  430.489   41.096   18.971   0.9586   20.556   0.9996 -1.584906 1.384977 
1 1 1   -9   31   19 o   17.510   0.7085  309.312   24.646  282.347   32.637  345.095   37.597   16.640   0.9807   18.381   1.0227 -1.740753 1.416925 
1 1 1   -9   31   20 o   19.734   0.7147  396.502   27.928  385.122   36.770  412.016   42.933   19.429   0.9463   20.040   1.0712 -0.6110229 1.429310 
1 1 1   -9   31   21 o   12.152   0.8410  150.903   20.154  142.409   26.111  163.420   31.699   11.760   1.1102   12.544   1.2635 -0.7842436 1.681934 
1 1 1   -9   31   22 o   10.494   0.9787  115.065   20.486  109.796   27.770  121.356   30.345   10.241   1.3558   10.747   1.4118 -0.5053997 1.957413 
1 1 1   -9   31   23 o   17.668   0.5679  285.206   17.714  389.728   36.630  253.303   20.237   19.508   0.9388   15.828   0.6393 3.680941 1.135829 
1 1 1   -9   31   24 o   10.165   0.7189   95.472   11.498  125.710   27.824   89.245   12.626   10.948   1.2707   9.3829   0.6728 1.564968 1.437879 
1 1 1   -9   31   25 o   14.720   0.5978  195.968   14.988  273.480   32.875  175.629   16.840   16.273   1.0101   13.166   0.6395 3.106824 1.195502 
1 1 1   -9   31   26 o   9.0616   0.7560   68.716   10.744  115.391   27.291   60.156   11.687   10.443   1.3067   7.6807   0.7608 2.761939 1.512075 
1 1 1   -9   31   27 o   3.1724   0.9656   4.3106   7.4688  -5.0081   24.236   5.2884   7.8508   3.6527   1.6302   2.6920   1.0354 0.9606810 1.931213 
1 1 1   -9   31   28 o   12.386   0.6072  155.708   15.041   0.0000   0.0000  155.708   15.041  ?   ?    12.386   0.6072      ?      ? 
1 1 1   -9   31   29 o   12.032   0.6270  147.380   15.088   0.0000   0.0000  147.380   15.088  ?   ?    12.032   0.6270      ?      ? 
1 1 1   -9   31   30 o   6.8718   0.7876   48.815   10.825   0.0000   0.0000   48.815   10.825  ?   ?    6.8718   0.7876      ?      ? 
1 1 1   -9   31   31 o   6.9581   1.0088   44.902   10.820   73.991   27.019   39.347   11.808   7.8068   1.7711   6.1093   0.9664 1.697583 2.017626 
1 1 1   -9   31   32 o   13.936   0.6466  189.156   16.061  239.765   32.179  172.367   18.534   14.950   1.0762   12.922   0.7172 2.028266 1.293278 
1 1 1   -9   31   33 o   2.9379   0.9411   1.2651   7.9208 -10.1664   25.474   2.4886   8.3339   3.4117   1.5790   2.4641   1.0245 0.9476182 1.882278 
1 1 1   -9   31   34 o   6.2138   1.1203   48.512   12.773   42.935   27.389   50.062   14.439   5.6477   1.9715   6.7799   1.0649 -1.132124 2.240658 
1 1 1   -9   31   35 o   4.1568   1.1386   18.304   11.918   17.695   26.568   18.457   13.335   4.3131   1.8138   4.0005   1.3768 0.3126564 2.277174 
1 1 1   -9   32    1 o   8.8190   0.6944   87.660   9.4931   94.036   10.744   64.958   20.274   9.6748   0.5552   7.9631   1.2730 1.711658 1.388799 
1 1 1   -9   32    2 f   15.149   0.5055  222.258   13.438  213.122   15.483  250.166   27.059   14.568   0.5314   15.729   0.8602 -1.161536 1.011062 
1 1 1   -9   32    3 o   22.464   0.5456  506.525   23.126  501.215   28.285  517.232   40.165   22.320   0.6336   22.608   0.8883 -0.2881222 1.091106 
1 1 1   -9   32    4 o   21.687   0.9031  476.142   39.169   0.0000   0.0000  476.142   39.169  ?   ?    21.687   0.9031      ?      ? 
1 1 1   -9   32    5 o   2.1448   1.0323 -19.3889   13.065   0.0000   0.0000 -19.3889   13.065  ?   ?    2.1448   1.0323      ?      ? 
1 1 1   -9   32    6 o   23.046   0.9260  538.183   42.681   0.0000   0.0000  538.183   42.681  ?   ?    23.046   0.9260      ?      ? 
1 1 1   -9   32    7 o   13.159   1.0139  175.936   26.684  175.936   26.684   0.0000   0.0000   13.159   1.0139  ?   ?       ?      ? 
1 1 1   -9   32    8 o   7.0913   1.4252   53.593   19.512   53.593   19.512   0.0000   0.0000   7.0913   1.4252  ?   ?       ?      ? 
1 1 1   -9   32    9 o   2.9107   1.3021  -6.1259   15.563  -6.1259   15.563   0.0000   0.0000   2.9107   1.3021  ?   ?       ?      ? 
1 1 1   -9   32   10 o   7.1742   0.9893   56.315   13.754   32.125   19.619   79.692   19.287   5.5061   1.6508   8.8424   1.0906 -3.336305 1.978555 
1 1 1   -9   32   11 o   13.941   0.6940  197.580   19.341  203.417   27.215  191.624   27.490   14.154   0.9614   13.729   1.0012 0.4251909 1.388033 
1 1 1   -9   32   12 o   18.953   0.7163  356.915   26.790  290.422   35.137  449.233   41.402   16.886   1.0405   21.021   0.9848 -4.135254 1.432608 
1 1 1   -9   32   13 o   12.325   0.8796  163.745   20.049  180.365   24.925  133.281   33.746   13.327   0.9351   11.324   1.4900 2.003081 1.759154 
1 1 1   -9   32   14 o   5.7303   1.0674   38.716   15.584   59.046   18.358 -13.7204   29.483   7.5829   1.2105   3.8777   1.7584 3.705209 2.134737 
1 1 1   -9   32   15 o   23.917   0.7094  578.896   33.709  548.560   44.725  618.791   51.290   23.214   0.9633   24.619   1.0417 -1.404669 1.418817 
1 1 1   -9   32   16 o   13.402   0.7774  186.219   20.407  196.206   26.774  172.373   31.525   13.873   0.9650   12.930   1.2190 0.9430885 1.554742 
1 1 1   -9   32   17 o   14.065   0.7595  204.365   20.891  210.131   27.108  195.931   32.783   14.352   0.9444   13.779   1.1896 0.5730171 1.518903 
1 1 1   -9   32   18 o   18.498   0.6994  346.898   25.725  320.785   34.207  380.891   39.029   17.714   0.9655   19.281   1.0121 -1.567589 1.398784 
1 1 1   -9   32   19 f   13.850   0.7813  196.786   21.254  192.870   27.470  202.624   33.547   13.716   1.0014   13.984   1.1994 -0.2680750 1.562507 
1 1 1   -9   32   20 o   12.931   0.8009  173.542   20.309  176.609   26.418  169.112   31.756   13.115   1.0071   12.747   1.2457 0.3688898 1.601895 
1 1 1   -9   32   21 o   4.0833   1.1727   9.7820   14.810   13.473   18.532   3.2587   24.637   4.1290   1.5901   4.0375   1.7242 0.9150934E-01 2.345462 
1 1 1   -9   32   22 o   18.096   0.7413  338.210   26.667  334.793   35.747  342.497   40.044   18.024   0.9916   18.167   1.1021 -0.1430225 1.482546 
1 1 1   -9   32   23 o   4.8988   1.1719   11.365   16.651 -17.9023   21.838   52.003   25.733   3.0699   1.4347   6.7277   1.8533 -3.657787 2.343761 
1 1 1   -9   32   24 o   5.9151   1.0664   37.100   10.671   41.149   24.466   36.148   11.859   6.0099   1.8522   5.8204   1.0577 0.1894970 2.132892 
1 1 1   -9   32   25 o   8.2844   0.8109   61.498   10.246   89.882   26.285   56.412   11.127   9.1351   1.4387   7.4337   0.7484 1.701458 1.621714 
1 1 1   -9   32   26 o   13.478   0.6066  159.602   13.893  243.663   31.011  138.494   15.539   15.293   1.0139   11.663   0.6662 3.629497 1.213149 
1 1 1   -9   32   27 o   10.163   0.6593  105.320   13.401   0.0000   0.0000  105.320   13.401  ?   ?    10.163   0.6593      ?      ? 
1 1 1   -9   32   28 o   3.0371   1.1185   8.2767   8.9451   0.0000   0.0000   8.2767   8.9451  ?   ?    3.0371   1.1185      ?      ? 
1 1 1   -9   32   29 o   15.000   0.5951  229.588   17.855   0.0000   0.0000  229.588   17.855  ?   ?    15.000   0.5951      ?      ? 
1 1 1   -9   32   30 o   8.5090   0.8983   73.449   11.677   92.304   27.506   69.303   12.897   8.8473   1.6140   8.1707   0.7892 0.6766167 1.796604 
1 1 1   -9   32   31 o   10.485   0.7550  106.074   13.203  143.280   29.484   96.742   14.766   11.327   1.3015   9.6429   0.7656 1.684196 1.509997 
1 1 1   -9   32   32 o   6.7289   1.0234   38.469   10.819   87.153   27.029   29.180   11.806   8.4092   1.6660   5.0486   1.1889 3.360613 2.046713 
1 1 1   -9   32   33 o   6.4535   1.0490   42.832   9.7350   62.684   27.165   39.906   10.428   6.7749   1.9181   6.1322   0.8502 0.6427331 2.098082 
1 1 1   -9   33    1 f   11.361   0.5960  142.202   11.080  152.681   12.764  110.159   22.320   12.328   0.5177   10.394   1.0737 1.934043 1.191947 
1 1 1   -9   33    2 o   24.989   0.5252  618.747   23.240  605.798   27.035  655.408   45.489   24.550   0.5506   25.429   0.8945 -0.8787746 1.050343 
1 1 1   -9   33    3 o   8.5380   0.7115   71.914   11.960   61.007   15.381   88.597   19.022   7.7458   0.9929   9.3302   1.0194 -1.584436 1.423011 
1 1 1   -9   33    4 o   14.962   0.9154  227.072   27.391   0.0000   0.0000  227.072   27.391  ?   ?    14.962   0.9154      ?      ? 
1 1 1   -9   33    5 o   37.220   1.1003  1414.35   81.903   0.0000   0.0000  1414.35   81.903  ?   ?    37.220   1.1003      ?      ? 
1 1 1   -9   33    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   33    7 o   4.5767   1.6057   19.833   18.181   19.833   18.181   0.0000   0.0000   4.5767   1.6057  ?   ?       ?      ? 
1 1 1   -9   33    8 o   23.604   0.9512  566.277   44.905  566.277   44.905   0.0000   0.0000   23.604   0.9512  ?   ?       ?      ? 
1 1 1   -9   33    9 o   5.3903   1.6473   30.807   19.400   30.807   19.400   0.0000   0.0000   5.3903   1.6473  ?   ?       ?      ? 
1 1 1   -9   33   10 o   7.6094   0.9624   60.858   14.337   63.068   20.198   58.614   20.355   7.8181   1.2917   7.4007   1.4269 0.4173737 1.924746 
1 1 1   -9   33   11 o   18.926   0.6626  364.863   25.048  376.411   34.930  352.639   35.938   19.244   0.9075   18.607   0.9657 0.6374073 1.325208 
1 1 1   -9   33   12 o   8.3865   1.0892   73.297   16.832   69.875   20.468   80.449   29.587   8.2255   1.2442   8.5476   1.7882 -0.3220816 2.178403 
1 1 1   -9   33   13 o   9.2801   1.0020   86.393   17.845   77.978   21.907  102.989   30.765   8.6768   1.2624   9.8835   1.5564 -1.206643 2.004014 
1 1 1   -9   33   14 o   11.648   0.8419  138.977   19.021  135.258   24.002  145.255   31.188   11.483   1.0451   11.812   1.3201 -0.3289423 1.683722 
1 1 1   -9   33   15 o   18.393   0.7000  343.362   25.588  320.621   33.966  373.200   38.908   17.708   0.9591   19.077   1.0198 -1.369490 1.399903 
1 1 1   -9   33   16 o   13.657   0.7889  196.700   20.868  214.275   27.191  171.513   32.552   14.477   0.9391   12.837   1.2679 1.639925 1.577782 
1 1 1   -9   33   17 o   15.688   0.7231  249.407   22.449  230.143   29.285  276.856   34.958   14.982   0.9773   16.394   1.0661 -1.411993 1.446299 
1 1 1   -9   33   18 o   7.7219   1.1327   63.957   16.615   56.090   21.174   76.564   26.803   7.1379   1.5292   8.3058   1.6714 -1.167874 2.265413 
1 1 1   -9   33   19 o   22.236   0.7075  507.230   31.262  489.724   41.636  529.852   47.331   21.828   0.9537   22.643   1.0452 -0.8151627 1.414904 
1 1 1   -9   33   20 o   7.9837   1.1391   74.731   16.947   85.727   21.192   55.228   28.224   9.0631   1.1691   6.9043   1.9552 2.158870 2.278122 
1 1 1   -9   33   21 o   12.302   0.8125  153.192   19.683  127.154   25.416  192.202   31.110   11.035   1.1517   13.569   1.1463 -2.534698 1.624927 
1 1 1   -9   33   22 o   7.7755   1.1308   65.101   16.669   54.543   21.103   82.614   27.179   6.9748   1.5528   8.5762   1.6444 -1.601415 2.261676 
1 1 1   -9   33   23 f   3.1231   1.0160 -23.9964   15.170 -44.9160   19.940   4.7547   23.376   2.2904   1.1369   3.9557   1.6842 -1.665326 2.031963 
1 1 1   -9   33   24 o   9.6543   1.0525  101.792   20.127  101.869   26.758  101.692   30.545   9.7173   1.3768   9.5913   1.5923 0.1259813 2.105048 
1 1 1   -9   33   25 o   10.551   1.0236  121.369   20.598   91.121   27.666  158.992   30.855   8.9354   1.6072   12.166   1.2680 -3.230760 2.047196 
1 1 1   -9   33   26 o   13.159   0.6777  165.004   16.759  234.464   30.867  135.968   19.957   14.889   1.0366   11.429   0.8731 3.459622 1.355311 
1 1 1   -9   33   27 o   4.3735   0.8746   20.595   7.3829   0.0000   0.0000   20.595   7.3829  ?   ?    4.3735   0.8746      ?      ? 
1 1 1   -9   33   28 o   5.3331   0.8838   29.790   9.4265   0.0000   0.0000   29.790   9.4265  ?   ?    5.3331   0.8838      ?      ? 
1 1 1   -9   33   29 o   3.9891   1.0520   17.705   8.5134   0.0000   0.0000   17.705   8.5134  ?   ?    3.9891   1.0520      ?      ? 
1 1 1   -9   33   30 o   11.755   0.6872  123.530   14.379  209.555   29.962   97.788   16.390   13.880   1.0793   9.6298   0.8510 4.250527 1.374455 
1 1 1   -9   33   31 o   10.759   0.7513  116.008   13.733  147.725   29.466  107.208   15.521   11.404   1.2920   10.114   0.7673 1.289129 1.502643 
1 1 1   -9   33   32 f   3.6858   0.9995   13.886   8.4042   3.5712   25.049   15.194   8.9213   3.7151   1.6577   3.6565   1.1170 0.5865812E-01 1.998956 
1 1 1   -9   34    1 o   29.913   0.5588  886.040   29.769  862.393   34.707  951.854   57.902   29.259   0.5931   30.566   0.9472 -1.307257 1.117539 
1 1 1   -9   34    2 o   19.241   0.4982  359.151   16.817  343.992   19.372  405.530   33.883   18.494   0.5237   19.988   0.8476 -1.493877 0.9963462 
1 1 1   -9   34    3 o   16.879   0.8996  289.759   30.368   0.0000   0.0000  289.759   30.368  ?   ?    16.879   0.8996      ?      ? 
1 1 1   -9   34    4 o   3.5065   1.4059   6.8449   15.006   0.0000   0.0000   6.8449   15.006  ?   ?    3.5065   1.4059      ?      ? 
1 1 1   -9   34    5 o   15.961   0.9273  259.527   29.603   0.0000   0.0000  259.527   29.603  ?   ?    15.961   0.9273      ?      ? 
1 1 1   -9   34    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   34    7 o   18.096   0.9565  334.267   34.617  334.267   34.617   0.0000   0.0000   18.096   0.9565  ?   ?       ?      ? 
1 1 1   -9   34    8 o   13.273   1.0132  180.393   26.898  180.393   26.898   0.0000   0.0000   13.273   1.0132  ?   ?       ?      ? 
1 1 1   -9   34    9 o   8.8949   1.4214   82.922   25.286   82.922   25.286   0.0000   0.0000   8.8949   1.4214  ?   ?       ?      ? 
1 1 1   -9   34   10 o   25.104   0.6878  644.689   34.528  641.949   48.361  647.538   49.312   25.054   0.9651   25.154   0.9802 -0.1000423 1.375617 
1 1 1   -9   34   11 o   11.871   0.7438  144.773   17.648  143.947   24.514  145.662   25.427   11.840   1.0352   11.901   1.0683 -0.6022644E-01 1.487590 
1 1 1   -9   34   12 o   8.9102   1.0560   83.882   17.457   81.251   21.516   88.949   29.862   8.8480   1.2158   8.9723   1.7268 -0.1243086 2.111904 
1 1 1   -9   34   13 o   12.292   0.8095  158.886   19.266  168.293   24.837  144.674   30.527   12.815   0.9691   11.769   1.2969 1.045442 1.618966 
1 1 1   -9   34   14 o   5.5425   1.0856   26.646   14.252   3.6651   18.311   61.969   22.701   3.5833   1.5063   7.5018   1.5638 -3.918473 2.171233 
1 1 1   -9   34   15 o   27.389   0.7156  770.539   39.097  740.833   53.050  805.856   57.844   26.832   0.9886   27.947   1.0349 -1.114998 1.431177 
1 1 1   -9   34   16 o   8.3163   1.0786   78.563   16.568   87.356   20.922   63.774   27.133   9.1623   1.1417   7.4703   1.8304 1.691965 2.157300 
1 1 1   -9   34   17 o   24.080   0.7091  595.910   33.992  572.242   45.575  625.584   51.031   23.570   0.9668   24.590   1.0376 -1.019718 1.418214 
1 1 1   -9   34   18 o   6.2290   1.1716   46.535   15.634   59.523   19.815   25.116   25.447   7.3785   1.3939   5.0795   1.8836 2.298935 2.343218 
1 1 1   -9   34   19 o   12.438   0.8037  157.619   19.647  140.662   25.108  184.400   31.553   11.624   1.0800   13.252   1.1905 -1.628914 1.607387 
1 1 1   -9   34   20 o   16.163   0.7320  270.421   23.407  262.994   30.744  280.660   36.101   15.942   0.9642   16.385   1.1017 -0.4428205 1.464039 
1 1 1   -9   34   21 o   12.948   0.8038  171.688   20.462  152.102   26.167  202.520   32.831   12.051   1.0857   13.845   1.1856 -1.794451 1.607595 
1 1 1   -9   34   22 o   18.627   0.7295  361.222   26.863  351.568   35.230  374.630   41.519   18.388   0.9580   18.866   1.1004 -0.4784718 1.458955 
1 1 1   -9   34   23 o   10.455   0.9047  116.644   18.506  111.492   23.644  124.791   29.733   10.231   1.1555   10.678   1.3923 -0.4466400 1.809305 
1 1 1   -9   34   24 o   5.5892   1.2883   37.964   17.207   47.551   22.662   24.913   26.442   6.2701   1.7438   4.9083   1.8968 1.361803 2.576529 
1 1 1   -9   34   25 o   4.6968   1.2191   19.504   17.306   41.249   23.274  -7.3902   25.883   5.8071   1.8093   3.5866   1.6345 2.220508 2.438225 
1 1 1   -9   34   26 o   4.3218   1.2523   14.551   17.197   10.130   23.023   20.132   25.866   4.0324   1.6917   4.6112   1.8468 -0.5787244 2.504559 
1 1 1   -9   34   27 o   4.9561   1.1164   27.518   10.800   0.0000   0.0000   27.518   10.800  ?   ?    4.9561   1.1164      ?      ? 
1 1 1   -9   34   28 o   8.5019   0.6506   74.580   11.062   0.0000   0.0000   74.580   11.062  ?   ?    8.5019   0.6506      ?      ? 
1 1 1   -9   34   29 o   2.0470   0.6933  -1.3493   4.3345 -51.8237   22.790   0.5451   4.4151   2.3513   1.1748   1.7427   0.7365 0.6086307 1.386564 
1 1 1   -9   34   30 o   12.823   0.6500  159.930   14.911  217.961   30.027  140.936   17.178   14.058   1.0680   11.588   0.7412 2.469762 1.300016 
1 1 1   -9   35    1 o   5.5152   0.7610   30.146   6.7083   28.939   7.4829   35.087   15.140   5.3460   0.6999   5.6844   1.3515 -0.3383203 1.521991 
1 1 1   -9   35    2 o   6.9855   0.6411   43.537   7.6421   38.556   8.5806   62.644   16.806   6.1713   0.6952   7.7997   1.0773 -1.628433 1.282172 
1 1 1   -9   35    3 o   13.468   0.9388  185.492   25.288   0.0000   0.0000  185.492   25.288  ?   ?    13.468   0.9388      ?      ? 
1 1 1   -9   35    4 o   2.2129   1.0618 -18.7428   13.580   0.0000   0.0000 -18.7428   13.580  ?   ?    2.2129   1.0618      ?      ? 
1 1 1   -9   35    5 o   22.706   0.9426  527.473   42.804   0.0000   0.0000  527.473   42.804  ?   ?    22.706   0.9426      ?      ? 
1 1 1   -9   35    6 o   13.201   1.0359  179.186   27.348  179.186   27.348   0.0000   0.0000   13.201   1.0359  ?   ?       ?      ? 
1 1 1   -9   35    7 o   6.6558   1.5089   48.663   19.623   48.663   19.623   0.0000   0.0000   6.6558   1.5089  ?   ?       ?      ? 
1 1 1   -9   35    8 o   14.349   0.9935  211.481   28.511  211.481   28.511   0.0000   0.0000   14.349   0.9935  ?   ?       ?      ? 
1 1 1   -9   35    9 o   3.2379   1.0161  -6.9141   12.929   3.7173   20.773 -13.6371   16.519   3.7765   1.5968   2.6993   1.2569 1.077204 2.032150 
1 1 1   -9   35   10 o   5.4727   1.0994   33.147   13.255   45.065   18.169   19.585   19.381   6.4006   1.4526   4.5448   1.6506 1.855750 2.198713 
1 1 1   -9   35   11 o   7.9113   1.1136   67.115   16.462   61.206   20.491   77.870   27.645   7.4906   1.4197   8.3321   1.7161 -0.8414145 2.227213 
1 1 1   -9   35   12 o   6.3212   1.1609   44.823   14.490   45.048   18.248   44.439   23.835   6.3858   1.4606   6.2567   1.8050 0.1290874 2.321878 
1 1 1   -9   35   13 o   18.150   0.7051  337.855   25.477  318.917   34.105  361.767   38.323   17.594   0.9692   18.707   1.0243 -1.112654 1.410192 
1 1 1   -9   35   14 o   6.2386   1.1100   38.300   14.622   17.781   18.480   72.655   23.912   4.3690   1.6079   8.1081   1.5307 -3.739057 2.219993 
1 1 1   -9   35   15 o   13.882   0.7509  197.270   20.626  181.263   26.896  220.122   32.136   13.230   1.0165   14.533   1.1056 -1.303597 1.501889 
1 1 1   -9   35   16 o   4.4014   1.1799   12.819   14.235   3.0873   17.696   30.665   23.963   3.4715   1.4712   5.3313   1.8450 -1.859816 2.359727 
1 1 1   -9   35   17 o   27.025   0.7260  756.638   39.116  723.695   52.849  796.548   58.170   26.403   1.0008   27.647   1.0520 -1.243912 1.452017 
1 1 1   -9   35   18 o   6.3076   1.1984   44.770   14.922   41.791   18.486   50.341   25.281   6.0736   1.5243   6.5416   1.8498 -0.4680028 2.396897 
1 1 1   -9   35   19 o   16.675   0.7286  288.805   23.991  278.606   31.311  303.307   37.335   16.372   0.9563   16.978   1.0995 -0.6068840 1.457157 
1 1 1   -9   35   20 o   5.8699   1.2448   39.146   15.215   35.107   18.829   46.746   25.829   5.5114   1.6084   6.2283   1.9002 -0.7168884 2.489518 
1 1 1   -9   35   21 o   11.674   0.8653  147.981   19.708  151.275   25.486  143.081   31.083   11.940   1.0673   11.407   1.3624 0.5327415 1.730667 
1 1 1   -9   35   22 o   8.3375   1.0707   75.980   17.132   55.899   22.001  106.915   27.306   6.8624   1.6276   9.8125   1.3914 -2.950153 2.141309 
1 1 1   -9   35   23 o   7.3439   1.1732   63.609   16.379   61.087   20.607   67.937   26.992   7.2729   1.4673   7.4148   1.8310 -0.1418648 2.346426 
1 1 1   -9   35   24 o   12.204   0.8508  162.570   20.230  162.892   25.955  162.072   32.290   12.340   1.0517   12.068   1.3378 0.2718830 1.701695 
1 1 1   -9   35   25 o   5.3883   1.2645   36.413   17.240   50.324   22.697   17.441   26.506   6.3308   1.7392   4.4457   1.8360 1.885083 2.528980 
1 1 1   -9   35   26 o   4.6468   1.8215   23.921   24.655   0.0000   0.0000   23.921   24.655  ?   ?    4.6468   1.8215      ?      ? 
1 1 1   -9   35   27 o   11.355   1.2266  144.734   27.857   0.0000   0.0000  144.734   27.857  ?   ?    11.355   1.2266      ?      ? 
1 1 1   -9   35   28 o   5.7685   1.8212   45.200   23.498   0.0000   0.0000   45.200   23.498  ?   ?    5.7685   1.8212      ?      ? 
1 1 1   -9   36    1 o   9.6341   0.6293  101.521   10.306  108.536   12.052   82.437   19.879   10.363   0.5815   8.9054   1.1161 1.457250 1.258528 
1 1 1   -9   36    2 o   7.0321   1.2793   53.378   17.329   0.0000   0.0000   53.378   17.329  ?   ?    7.0321   1.2793      ?      ? 
1 1 1   -9   36    3 o   3.4002   1.3744   6.4074   14.468   0.0000   0.0000   6.4074   14.468  ?   ?    3.4002   1.3744      ?      ? 
1 1 1   -9   36    4 o   19.408   0.9283  387.015   36.031   0.0000   0.0000  387.015   36.031  ?   ?    19.408   0.9283      ?      ? 
1 1 1   -9   36    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   36    6 o   8.9408   1.2045   83.680   21.539   83.680   21.539   0.0000   0.0000   8.9408   1.2045  ?   ?       ?      ? 
1 1 1   -9   36    7 o   18.925   0.9683  369.119   36.650  369.119   36.650   0.0000   0.0000   18.925   0.9683  ?   ?       ?      ? 
1 1 1   -9   36    8 o   8.7010   1.3542   80.308   23.566   80.308   23.566   0.0000   0.0000   8.7010   1.3542  ?   ?       ?      ? 
1 1 1   -9   36    9 o   8.4998   0.9597   75.787   15.768   94.234   24.406   62.570   20.659   9.4443   1.2921   7.5552   1.4193 1.889087 1.919352 
1 1 1   -9   36   10 o   5.6496   1.0673   36.074   14.055   9.8527   21.006   57.329   18.912   4.0529   1.6496   7.2463   1.3547 -3.193385 2.134563 
1 1 1   -9   36   11 o   10.366   0.8637  116.444   17.276  131.628   22.771   95.850   26.519   11.269   1.0103   9.4634   1.4011 1.805457 1.727407 
1 1 1   -9   36   12 f   11.769   0.7850  144.001   18.208  140.077   23.683  149.673   28.474   11.614   1.0196   11.924   1.1940 -0.3094816 1.570083 
1 1 1   -9   36   13 o   17.597   0.7109  320.052   24.880  306.867   33.219  336.898   37.549   17.212   0.9650   17.981   1.0441 -0.7695274 1.421764 
1 1 1   -9   36   14 o   6.6575   1.1658   48.172   15.059   39.433   18.813   63.759   25.126   5.8873   1.5692   7.4277   1.7245 -1.540400 2.331598 
1 1 1   -9   36   15 o   14.933   0.7380  232.968   21.750  231.423   28.534  235.110   33.603   14.927   0.9558   14.939   1.1247 -0.1188850E-01 1.475976 
1 1 1   -9   36   16 o   5.9405   1.1926   37.242   14.747   25.162   18.375   59.101   24.718   4.7952   1.6167   7.0858   1.7536 -2.290608 2.385140 
1 1 1   -9   36   17 o   7.6177   1.1229   66.509   16.067   65.293   20.190   68.610   26.532   7.6468   1.3705   7.5886   1.7791 0.5816793E-01 2.245736 
1 1 1   -9   36   18 o   18.395   0.7292  358.160   26.486  359.350   34.893  356.541   40.684   18.514   0.9423   18.276   1.1130 0.2382622 1.458380 
1 1 1   -9   36   19 o   12.052   0.8147  152.223   19.348  133.252   24.895  181.165   30.748   11.154   1.1160   12.949   1.1873 -1.795143 1.629400 
1 1 1   -9   36   20 o   18.715   0.7179  364.734   26.624  318.618   34.963  428.387   41.076   17.339   1.0082   20.090   1.0223 -2.750225 1.435823 
1 1 1   -9   36   21 o   4.0360   1.1728   11.431   14.606   8.7537   18.130   16.383   24.655   3.6846   1.5198   4.3875   1.7866 -0.7029166 2.345531 
1 1 1   -9   36   22 o   10.329   0.9197  115.476   18.633  102.605   23.700  136.306   30.151   9.6540   1.2275   11.004   1.3700 -1.349757 1.839475 
1 1 1   -9   36   23 o   9.2487   0.9849   93.573   17.413   74.794   21.987  125.166   28.519   7.9985   1.4268   10.499   1.3582 -2.500387 1.969878 
1 1 1   -9   36   24 f   6.2380   1.2480   44.965   16.166   29.677   19.943   74.259   27.606   4.9139   1.6841   7.5620   1.8423 -2.648090 2.496035 
1 1 1   -9   36   25 o   3.4740   1.0632   4.5525   13.773   10.388   17.624  -4.6028   22.075   3.6464   1.5006   3.3016   1.5065 0.3448060 2.126316 
1 1 1   -9   36   26 o   7.1742   1.6980   66.720   23.984   0.0000   0.0000   66.720   23.984  ?   ?    7.1742   1.6980      ?      ? 
1 1 1   -9   37    1 o   4.5426   0.8168   22.146   6.1579   22.551   6.7396   20.102   15.151   4.7038   0.7164   4.3814   1.4680 0.3224759 1.633511 
1 1 1   -9   37    2 o   6.0662   1.3835   40.800   16.413   0.0000   0.0000   40.800   16.413  ?   ?    6.0662   1.3835      ?      ? 
1 1 1   -9   37    3 o   7.4142   1.1878   57.884   17.612   0.0000   0.0000   57.884   17.612  ?   ?    7.4142   1.1878      ?      ? 
1 1 1   -9   37    4 f   6.9042   1.3655   52.481   18.187   0.0000   0.0000   52.481   18.187  ?   ?    6.9042   1.3655      ?      ? 
1 1 1   -9   37    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   37    6 o   6.1559   1.3736   42.042   16.482   42.042   16.482   0.0000   0.0000   6.1559   1.3736  ?   ?       ?      ? 
1 1 1   -9   37    7 o   17.753   0.9779  327.130   34.722  327.130   34.722   0.0000   0.0000   17.753   0.9779  ?   ?       ?      ? 
1 1 1   -9   37    8 o   10.658   1.1099  119.254   23.658  119.254   23.658   0.0000   0.0000   10.658   1.1099  ?   ?       ?      ? 
1 1 1   -9   37    9 o   8.7615   0.9583   84.488   16.066   76.483   24.327   90.682   21.397   8.2540   1.5300   9.2690   1.1542 -1.015090 1.916512 
1 1 1   -9   37   10 o   5.9373   1.1824   40.233   14.496   44.923   22.426   36.867   18.998   6.2026   1.7381   5.6720   1.6034 0.5306182 2.364781 
1 1 1   -9   37   11 o   9.5114   0.8928   97.806   16.702  103.117   22.168   90.832   25.401   9.8796   1.1219   9.1432   1.3891 0.7364578 1.785542 
1 1 1   -9   37   12 o   23.012   0.7062  551.175   32.387  494.008   44.026  618.599   47.813   21.704   1.0143   24.321   0.9829 -2.617519 1.412405 
1 1 1   -9   37   13 o   14.118   0.7510  206.633   20.979  172.689   27.665  252.575   32.184   12.764   1.0837   15.471   1.0401 -2.707032 1.502099 
1 1 1   -9   37   14 o   5.2272   1.1982   32.408   14.393   36.273   18.152   25.864   23.620   5.5636   1.5654   4.8908   1.8144 0.6727781 2.396410 
1 1 1   -9   37   15 f   9.7179   0.8885   98.514   16.877   76.797   21.583  132.693   27.075   8.3775   1.2881   11.058   1.2242 -2.680686 1.777081 
1 1 1   -9   37   16 o   4.6578   1.1865   20.930   13.757   13.405   17.003   35.191   23.407   3.9002   1.5171   5.4154   1.8247 -1.515199 2.372992 
1 1 1   -9   37   17 o   9.3342   0.9239   93.482   16.877   84.255   21.388  108.706   27.473   8.7985   1.2154   9.8700   1.3918 -1.071480 1.847781 
1 1 1   -9   37   18 o   10.731   0.8531  119.178   17.827   95.436   22.404  160.147   29.430   9.3569   1.1972   12.105   1.2156 -2.748503 1.706146 
1 1 1   -9   37   19 o   3.7924   1.1193   9.5651   13.364   10.426   15.969   7.5529   24.415   3.6239   1.4512   3.9609   1.7046 -0.3370097 2.238653 
1 1 1   -9   37   20 f   4.9293   1.2253   26.673   14.566   18.793   18.049   41.390   24.665   4.2047   1.5809   5.6539   1.8725 -1.449182 2.450611 
1 1 1   -9   37   21 o   11.671   0.8627  153.031   19.384  157.578   24.676  145.703   31.324   12.078   1.0215   11.263   1.3906 0.8150826 1.725438 
1 1 1   -9   37   22 o   5.6529   1.2658   38.910   15.685   29.351   19.563   56.116   26.246   4.8655   1.6680   6.4404   1.9045 -1.574879 2.531656 
1 1 1   -9   37   23 o   6.0882   1.2315   48.979   15.499   49.077   19.471   48.811   25.607   6.2491   1.5622   5.9273   1.9043 0.3217235 2.463069 
1 1 1   -9   38    1 o   11.498   0.7565  139.765   17.111  138.571   26.585  140.610   22.357   11.399   1.1661   11.597   0.9639 -0.1986151 1.512904 
1 1 1   -9   38    2 o   7.6055   1.1612   61.658   17.663   0.0000   0.0000   61.658   17.663  ?   ?    7.6055   1.1612      ?      ? 
1 1 1   -9   38    3 o   21.900   0.9506  500.982   41.636   0.0000   0.0000  500.982   41.636  ?   ?    21.900   0.9506      ?      ? 
1 1 1   -9   38    4 o   9.6547   1.0733   98.586   20.724   0.0000   0.0000   98.586   20.724  ?   ?    9.6547   1.0733      ?      ? 
1 1 1   -9   38    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   38    6 o   10.341   1.3120  116.575   27.135  116.575   27.135   0.0000   0.0000   10.341   1.3120  ?   ?       ?      ? 
1 1 1   -9   38    7 o   5.4146   1.5956   34.333   18.450   34.333   18.450   0.0000   0.0000   5.4146   1.5956  ?   ?       ?      ? 
1 1 1   -9   38    8 o   12.659   0.7317  169.784   18.506  178.918   26.262  160.776   26.080   13.015   1.0089   12.303   1.0599 0.7113924 1.463337 
1 1 1   -9   38    9 o   4.8057   1.1336   22.766   13.407   41.713   21.048   9.8293   17.392   5.8918   1.6951   3.7196   1.5057 2.172244 2.267238 
1 1 1   -9   38   10 o   8.4324   1.0551   81.465   17.251   91.859   24.165   70.664   24.633   9.1383   1.3222   7.7264   1.6446 1.411921 2.110175 
1 1 1   -9   38   11 o   6.7371   1.1694   54.362   15.989   39.259   22.279   70.403   22.960   5.6871   1.7699   7.7871   1.5288 -2.099970 2.338740 
1 1 1   -9   38   12 o   18.004   0.7164  341.033   25.691  311.112   34.511  378.227   38.477   17.132   1.0072   18.877   1.0192 -1.744940 1.432891 
1 1 1   -9   38   13 f   3.4453   1.0518   2.3679   12.706  -0.5787   15.823   7.7171   21.320   3.0583   1.3432   3.8322   1.6189 -0.7739069 2.103612 
1 1 1   -9   38   14 o   12.942   0.7713  178.976   19.805  171.286   26.192  189.242   30.266   12.665   1.0340   13.218   1.1448 -0.5528889 1.542665 
1 1 1   -9   38   15 o   7.1313   1.1057   57.634   15.114   44.523   19.137   79.368   24.640   6.0812   1.5645   8.1815   1.5628 -2.100379 2.211333 
1 1 1   -9   38   16 o   13.669   0.7659  199.505   20.669  184.427   26.804  221.621   32.463   13.098   1.0232   14.239   1.1399 -1.140963 1.531766 
1 1 1   -9   38   17 o   14.151   0.7634  214.287   21.340  196.155   27.689  240.817   33.493   13.480   1.0270   14.822   1.1298 -1.341802 1.526836 
1 1 1   -9   38   18 o   8.0849   1.0577   72.650   16.332   54.727   20.448  104.227   27.142   6.6904   1.5574   9.4794   1.4316 -2.788994 2.115389 
1 1 1   -9   38   19 o   10.078   0.9162  116.669   17.800  120.399   22.747  110.779   28.588   10.472   1.0861   9.6854   1.4758 0.7862072 1.832424 
1 1 1   -9   38   20 o   5.8394   1.1843   46.716   15.206   55.226   19.038   31.720   25.272   6.7333   1.4561   4.9455   1.8682 1.787817 2.368678 
1 1 1   -9   39    1 f   6.0886   1.0622   42.027   12.716   53.306   20.214   34.642   16.357   6.7337   1.5350   5.4435   1.4686 1.290291 2.124413 
1 1 1   -9   39    2 o   10.117   1.0378  108.981   20.999   0.0000   0.0000  108.981   20.999  ?   ?    10.117   1.0378      ?      ? 
1 1 1   -9   39    3 o   11.932   1.0004  150.977   23.875   0.0000   0.0000  150.977   23.875  ?   ?    11.932   1.0004      ?      ? 
1 1 1   -9   39    4 o   6.7026   1.3765   51.406   17.835   0.0000   0.0000   51.406   17.835  ?   ?    6.7026   1.3765      ?      ? 
1 1 1   -9   39    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   39    6 o   13.324   1.1871  193.047   31.634  193.047   31.634   0.0000   0.0000   13.324   1.1871  ?   ?       ?      ? 
1 1 1   -9   39    7 o   6.8868   1.7384   58.327   23.946   58.327   23.946   0.0000   0.0000   6.8868   1.7384  ?   ?       ?      ? 
1 1 1   -9   39    8 o   5.9308   1.2091   44.274   15.040   37.393   25.730   47.845   18.536   5.4858   1.9110   6.3757   1.4818 -0.8899064 2.418247 
1 1 1   -9   39    9 o   5.5012   1.2405   34.936   14.791   48.001   25.468   28.286   18.170   6.1144   1.8906   4.8881   1.6066 1.226340 2.480995 
1 1 1   -9   39   10 o   7.0862   1.1271   60.558   16.202   42.049   22.661   79.915   23.174   5.7706   1.7832   8.4019   1.3791 -2.631259 2.254270 
1 1 1   -9   39   11 o   4.8237   1.2174   26.833   15.147   18.223   20.958   36.247   21.916   4.2720   1.6779   5.3753   1.7643 -1.103378 2.434790 
1 1 1   -9   39   12 o   5.9088   1.1748   42.231   16.438   70.685   23.678   15.762   22.837   7.6165   1.6050   4.2012   1.7161 3.415277 2.349689 
1 1 1   -9   39   13 o   4.8651   1.2576   27.887   16.232   37.016   23.420   19.447   22.518   5.3702   1.8251   4.3599   1.7307 1.010278 2.515181 
1 1 1   -9   39   14 o   4.1113   1.1904   14.892   15.625   11.593   21.877   18.327   22.324   3.9411   1.6511   4.2815   1.7154 -0.3404291 2.380883 
1 1 1   -9   39   15 o   3.6779   1.0817   9.6213   13.389   15.598   16.605  -1.4849   22.636   3.9084   1.5051   3.4474   1.5540 0.4609900 2.163397 
1 1 1   -9   39   16 o   5.4737   1.2218   38.346   14.633   34.427   18.569   44.766   23.767   5.1982   1.6155   5.7492   1.8333 -0.5510111 2.443537 
1 1 1   -9   39   17 o   4.8038   1.1949   29.505   14.084   30.997   17.424   26.692   23.923   4.9503   1.5688   4.6574   1.8029 0.2929277 2.389879 
1 1 1   -9   40    1 o   4.3286   1.0819   19.692   11.671   30.112   18.611   12.939   14.983   4.9603   1.6258   3.6969   1.4280 1.263469 2.163877 
1 1 1   -9   40    2 o   7.6106   1.2084   64.361   18.394   0.0000   0.0000   64.361   18.394  ?   ?    7.6106   1.2084      ?      ? 
1 1 1   -9   40    3 o   9.0607   1.1131   89.857   20.172   0.0000   0.0000   89.857   20.172  ?   ?    9.0607   1.1131      ?      ? 
1 1 1   -9   40    4 o   11.439   1.0302  141.492   23.569   0.0000   0.0000  141.492   23.569  ?   ?    11.439   1.0302      ?      ? 
1 1 1   -9   40    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   40    6 o   3.8339   1.6164   9.8331   21.185   9.8331   21.185   0.0000   0.0000   3.8339   1.6164  ?   ?       ?      ? 
1 1 1   -9   40    7 o   5.2817   1.7971   35.809   22.709   35.809   22.709   0.0000   0.0000   5.2817   1.7971  ?   ?       ?      ? 
1 1 1   -9   40    8 o   8.1624   1.0856   75.305   16.960  105.488   28.185   58.173   21.235   9.4573   1.4901   6.8676   1.5790 2.589715 2.171115 
1 1 1   -9   40    9 o   3.2117   1.0312  -2.7087   13.214  -1.7349   24.377  -3.1139   15.725   3.5434   1.6035   2.8799   1.2970 0.6635153 2.062399 
1 1 1   -9   40   10 o   6.8379   1.1928   60.316   16.617   43.936   23.199   77.575   23.813   5.7314   1.8096   7.9444   1.5544 -2.213001 2.385523 
1 1 1   -9   40   11 o   8.0054   1.1219   81.235   17.404   97.933   23.792   62.016   25.525   9.2338   1.2883   6.7770   1.8371 2.456775 2.243817 
1 1 1   -9   40   12 o   3.1233   1.0065  -5.3551   14.060 -13.0589   19.832   2.4303   19.937   2.8590   1.3459   3.3875   1.4970 -0.5284498 2.013069 
1 1 1   -8    0    1 o  108.586   1.7369 11857.48  376.692 12134.59  533.562 11582.11  531.888  109.858   2.4311  107.312   2.4812 -0.000000 0.000000 
1 1 1   -8    0    2 o   63.100   1.0948  3995.60  137.969  3934.16  195.218  4056.92  195.018   62.613   1.5611   63.588   1.5355 -0.000000 0.000000 
1 1 1   -8    0    3 o   22.238   0.6319  497.120   27.996  511.313   39.832  483.263   39.358   22.554   0.8861   21.922   0.9012 -0.000000 0.000000 
1 1 1   -8    0    4 o   54.113   0.9662  2937.87  104.400  3013.25  148.047  2863.30  147.245   54.806   1.3525   53.419   1.3803 -0.000000 0.000000 
1 1 1   -8    0    5 o   27.795   0.6570  775.483   36.417  802.614   51.933  749.237   51.080   28.276   0.9205   27.314   0.9375 -0.000000 0.000000 
1 1 1   -8    0    6 o   97.559   1.5622  9576.84  304.464  9624.49  431.157  9529.45  430.000   97.802   2.2068   97.316   2.2119 -0.000000 0.000000 
1 1 1   -8    0    7 o   26.530   0.6286  706.817   33.208  763.660   47.448  652.237   46.494   27.582   0.8620   25.477   0.9151 -0.000000 0.000000 
1 1 1   -8    0    8 o   50.368   0.8981  2549.08   90.285  2470.45  128.358  2626.07  127.017   49.593   1.2961   51.143   1.2434 -0.000000 0.000000 
1 1 1   -8    0    9 o   1.8871   0.8025   3.4674   5.4698   4.2899   7.9961   2.7440   7.4988   1.9752   1.1700   1.7991   1.0988 -0.000000 0.000000 
1 1 1   -8    0   10 o   15.221   0.5383  234.075   16.262  222.095   23.275  245.502   22.731   14.832   0.7898   15.610   0.7318 -0.000000 0.000000 
1 1 1   -8    0   11 o   29.565   0.6401  877.886   37.768  882.356   53.800  873.542   53.033   29.639   0.9095   29.492   0.9010 -0.000000 0.000000 
1 1 1   -8    0   12 o   40.299   0.7613  1630.81   61.258  1638.74   86.885  1622.98   86.382   40.397   1.0771   40.202   1.0761 -0.000000 0.000000 
1 1 1   -8    0   13 o   18.753   0.5527  353.888   20.638  367.512   29.306  340.486   29.067   19.115   0.7694   18.391   0.7936 -0.000000 0.000000 
1 1 1   -8    0   14 o   37.531   0.7298  1414.50   54.669  1378.30   77.347  1450.64   77.281   37.048   1.0458   38.014   1.0181 -0.000000 0.000000 
1 1 1   -8    0   15 o   5.4759   0.9429   35.196   8.9443   26.326   12.326   45.061   12.999   4.5094   1.5267   6.4424   1.1070 -0.000000 0.000000 
1 1 1   -8    0   16 o   35.137   0.7068  1238.76   49.577  1217.72   69.748  1260.24   70.482   34.835   1.0030   35.440   0.9962 -0.000000 0.000000 
1 1 1   -8    0   17 o   57.651   0.9902  3335.77  113.999  3388.36  160.779  3282.61  161.663   58.111   1.3852   57.191   1.4153 -0.000000 0.000000 
1 1 1   -8    0   18 o   5.4443   0.9920   35.027   9.3055   34.387   13.770   35.564   12.625   5.3334   1.4918   5.5551   1.3081 -0.000000 0.000000 
1 1 1   -8    0   19 f   7.1500   1.0948   54.632   14.565   0.0000   0.0000   54.632   14.565   7.1500   1.0948   7.1500   1.0948 -0.000000 0.000000 
1 1 1   -8    0   20 o   24.552   0.8901  605.519   43.578   0.0000   0.0000  605.519   43.578   24.552   0.8901   24.552   0.8901 -0.000000 0.000000 
1 1 1   -8    0   21 o   9.0555   1.0069   85.055   17.660   0.0000   0.0000   85.055   17.660   9.0555   1.0069   9.0555   1.0069 -0.000000 0.000000 
1 1 1   -8    0   22 o   48.881   1.2426  2396.88  121.301  2396.88  121.301   0.0000   0.0000   48.881   1.2426   48.881   1.2426 -0.000000 0.000000 
1 1 1   -8    0   23 o   49.976   1.2645  2505.82  126.203  2505.82  126.203   0.0000   0.0000   49.976   1.2645   49.976   1.2645 -0.000000 0.000000 
1 1 1   -8    0   24 o   15.269   0.9038  235.742   27.380  235.742   27.380   0.0000   0.0000   15.269   0.9038   15.269   0.9038 -0.000000 0.000000 
1 1 1   -8    0   25 o   22.215   0.8921  496.275   39.492  496.275   39.492   0.0000   0.0000   22.215   0.8921   22.215   0.8921 -0.000000 0.000000 
1 1 1   -8    0   26 o   34.529   0.7450  1203.45   51.040  1327.34   71.348  1073.60   73.044   36.373   0.9824   32.686   1.1204 -0.000000 0.000000 
1 1 1   -8    0   27 o   57.285   1.0067  3297.11  115.132  3341.00  161.365  3251.60  164.317   57.679   1.4007   56.892   1.4462 -0.000000 0.000000 
1 1 1   -8    0   28 o   25.594   0.6787  657.961   34.587  645.108   47.588  672.352   50.356   25.331   0.9423   25.857   0.9769 -0.000000 0.000000 
1 1 1   -8    0   29 o   45.251   0.8585  2056.45   77.544  1983.56  108.131  2133.62  111.263   44.423   1.2191   46.079   1.2092 -0.000000 0.000000 
1 1 1   -8    0   30 o   14.868   0.7095  223.558   20.808  213.330   28.081  236.011   30.986   14.493   0.9791   15.243   1.0271 -0.000000 0.000000 
1 1 1   -8    0   31 f   20.008   0.6735  401.287   26.649  345.007   36.224  467.673   39.342   18.472   0.9869   21.544   0.9169 -0.000000 0.000000 
1 1 1   -8    0   32 o   22.400   0.6777  505.796   30.162  504.142   41.236  507.700   44.234   22.367   0.9254   22.433   0.9903 -0.000000 0.000000 
1 1 1   -8    0   33 o   7.2218   1.2334   60.325   15.341   56.792   20.338   64.990   23.368   6.9836   1.6791   7.4600   1.8070 -0.000000 0.000000 
1 1 1   -8    0   34 o   24.861   0.6915  623.867   34.147  634.463   46.673  611.663   50.088   25.099   0.9327   24.624   1.0211 -0.000000 0.000000 
1 1 1   -8    0   35 o   4.2020   1.3506   25.690   14.172   37.260   18.659   9.9158   21.787   5.2608   1.9231   3.1432   1.8969 -0.000000 0.000000 
1 1 1   -8    0   36 o   5.0264   1.3852   32.762   14.554   18.525   19.041   52.772   22.572   3.5779   1.9246   6.4748   1.9928 -0.000000 0.000000 
1 1 1   -8    0   37 o   26.729   0.7073  719.700   37.623  700.080   51.429  742.291   55.185   26.341   0.9793   27.117   1.0208 -0.000000 0.000000 
1 1 1   -8    0   38 o   5.8024   1.4386   43.741   15.333   34.519   20.222   56.213   23.517   4.9080   2.0545   6.6969   2.0143 -0.000000 0.000000 
1 1 1   -8    0   39 o   19.769   0.7080  396.953   27.657  405.666   37.373  386.405   41.120   20.027   0.9378   19.511   1.0609 -0.000000 0.000000 
1 1 1   -8    0   40 o   10.928   0.9046  126.044   18.740  130.229   24.836  120.511   28.555   11.203   1.1352   10.654   1.4088 -0.000000 0.000000 
1 1 1   -8    0   41 o   4.9557   2.2823   36.789   24.841   0.0000   0.0000   36.789   24.841   4.9557   2.2823   4.9557   2.2823 -0.000000 0.000000 
1 1 1   -8    0   42 o   11.056   1.4140  129.689   29.868   0.0000   0.0000  129.689   29.868   11.056   1.4140   11.056   1.4140 -0.000000 0.000000 
1 1 1   -8    0   43 o   2.2626   1.5571 -16.1551   23.181   0.0000   0.0000 -16.1551   23.181   2.2626   1.5571   2.2626   1.5571 -0.000000 0.000000 
1 1 1   -8    0   44 o   2.0192   1.3956 -14.6448   19.098 -14.6448   19.098   0.0000   0.0000   2.0192   1.3956   2.0192   1.3956 -0.000000 0.000000 
1 1 1   -8    0   45 o   2.6521   1.6941   2.2562   20.034   2.2562   20.034   0.0000   0.0000   2.6521   1.6941   2.6521   1.6941 -0.000000 0.000000 
1 1 1   -8    0   46 o   10.738   1.2470  122.000   25.837  122.000   25.837   0.0000   0.0000   10.738   1.2470   10.738   1.2470 -0.000000 0.000000 
1 1 1   -8    0   47 o   17.929   0.7605  328.610   26.841  316.557   35.571  344.548   40.904   17.569   1.0202   18.288   1.1282 -0.000000 0.000000 
1 1 1   -8    0   48 o   6.9930   1.4799   65.060   18.211   72.746   23.994   54.614   27.971   7.8694   1.7437   6.1167   2.3916 -0.000000 0.000000 
1 1 1   -8    0   49 o   3.9526   1.4830   24.966   15.951   27.920   20.321   20.223   25.746   4.1938   2.0496   3.7114   2.1438 -0.000000 0.000000 
1 1 1   -8    0   50 o   23.211   0.7518  557.698   34.475  560.402   46.150  554.283   51.858   23.324   0.9934   23.098   1.1287 -0.000000 0.000000 
1 1 1   -8    0   51 o   2.7208   1.2221   2.5357   15.472   13.568   20.075 -13.6018   24.280   3.1238   1.8522   2.3179   1.5948 -0.000000 0.000000 
1 1 1   -8    0   52 o   6.8695   1.3303   68.475   16.906   91.003   22.384   38.560   25.795   9.0262   1.3232   4.7128   2.3082 -0.000000 0.000000 
1 1 1   -8    0   53 o   8.0633   1.5936   77.576   22.847   77.576   22.847   0.0000   0.0000   8.0633   1.5936   8.0633   1.5936 -0.000000 0.000000 
1 1 1   -8    1    1 o   77.636   0.9136  6041.25  141.863  6051.29  200.449  6031.16  200.802   77.701   1.2899   77.571   1.2943 0.1299820 1.827291 
1 1 1   -8    1    2 o   43.446   0.5969  1889.40   51.866  1869.46   73.266  1909.44   73.434   43.216   0.8477   43.676   0.8407 -0.4600334 1.193855 
1 1 1   -8    1    3 f   58.919   0.7298  3476.68   85.995  3482.46  121.606  3470.89  121.624   58.968   1.0311   58.870   1.0330 0.9819412E-01 1.459554 
1 1 1   -8    1    4 o   44.309   0.5947  1965.37   52.702  1977.71   74.465  1952.99   74.601   44.448   0.8377   44.169   0.8445 0.2790222 1.189468 
1 1 1   -8    1    5 f   16.848   0.4092  284.350   13.762  263.631   19.438  305.177   19.488   16.232   0.5987   17.465   0.5579 -1.232901 0.8184037 
1 1 1   -8    1    6 o   74.967   0.8730  5637.13  130.887  5598.48  185.030  5675.85  185.174   74.710   1.2383   75.225   1.2308 -0.5158615 1.745943 
1 1 1   -8    1    7 o   35.567   0.5082  1266.67   36.147  1286.76   51.081  1246.53   51.158   35.849   0.7124   35.284   0.7250 0.5657310 1.016429 
1 1 1   -8    1    8 o   45.598   0.5885  2083.56   53.665  2113.65   75.825  2053.35   75.964   45.929   0.8255   45.267   0.8391 0.6613884 1.177037 
1 1 1   -8    1    9 o   38.631   0.5261  1495.12   40.645  1492.50   57.437  1497.75   57.525   38.597   0.7441   38.665   0.7439 -0.6785965E-01 1.052148 
1 1 1   -8    1   10 o   23.651   0.4125  560.228   19.507  576.267   27.578  544.169   27.596   23.991   0.5748   23.312   0.5919 0.6785946 0.8250332 
1 1 1   -8    1   11 o   18.660   0.3878  348.904   14.457  365.747   20.386  331.862   20.505   19.114   0.5333   18.206   0.5632 0.9080791 0.7755710 
1 1 1   -8    1   12 o   15.919   0.3790  253.698   12.064  259.033   17.082  248.389   17.040   16.087   0.5310   15.752   0.5409 0.3342609 0.7579300 
1 1 1   -8    1   13 o   6.6590   0.4588   44.391   6.1089   43.757   8.5347   45.058   8.7478   6.6102   0.6456   6.7077   0.6521 -0.9749031E-01 0.9175783 
1 1 1   -8    1   14 o   36.723   0.5073  1350.91   37.258  1363.30   52.671  1338.50   52.711   36.892   0.7139   36.554   0.7210 0.3377495 1.014608 
1 1 1   -8    1   15 o   29.408   0.4536  865.839   26.677  880.026   37.715  851.634   37.740   29.650   0.6360   29.167   0.6470 0.4827347 0.9072343 
1 1 1   -8    1   16 o   13.210   0.4016  174.749   10.594  164.076   14.968  185.464   14.998   12.805   0.5845   13.614   0.5508 -0.8095531 0.8031026 
1 1 1   -8    1   17 o   17.613   0.3985  310.366   14.032  299.551   19.747  321.397   19.943   17.303   0.5706   17.923   0.5564 -0.6200809 0.7969792 
1 1 1   -8    1   18 o   36.207   0.5109  1312.04   36.999  1317.26   52.322  1306.83   52.325   36.279   0.7211   36.135   0.7240 0.1440468 1.021880 
1 1 1   -8    1   19 o   55.091   0.9625  3043.41  106.043  3006.17  149.949  3080.66  149.987   54.753   1.3693   55.429   1.3530 -0.6760368 1.924975 
1 1 1   -8    1   20 o   72.059   1.1956  5214.88  172.271  5329.10  243.618  5100.64  243.639   72.851   1.6720   71.266   1.7094 1.585304 2.391150 
1 1 1   -8    1   21 o   64.591   1.0944  4185.99  141.382  4175.87  199.916  4196.12  199.972   64.513   1.5494   64.669   1.5461 -0.1566467 2.188883 
1 1 1   -8    1   22 o   69.100   1.1510  4784.90  159.073  4784.90  159.073   0.0000   0.0000   69.100   1.1510  ?   ?       ?      ? 
1 1 1   -8    1   23 o   50.454   0.8987  2553.02   90.677  2604.22  128.296  2501.92  128.177   50.961   1.2588   49.947   1.2831 1.013680 1.797466 
1 1 1   -8    1   24 o   18.761   0.6190  352.743   23.183  379.532   32.909  326.354   32.662   19.470   0.8452   18.052   0.9047 1.417074 1.238014 
1 1 1   -8    1   25 o   13.416   0.5707  177.712   14.469  187.912   25.280  172.743   17.646   13.696   0.9229   13.137   0.6716 0.5589466 1.141397 
1 1 1   -8    1   26 o   16.359   0.4530  267.961   14.813  258.967   20.971  276.918   20.927   16.085   0.6519   16.633   0.6291 -0.5487137 0.9059032 
1 1 1   -8    1   27 o   40.340   0.5627  1629.97   45.392  1597.70   64.058  1662.52   64.331   39.938   0.8020   40.742   0.7895 -0.8032265 1.125367 
1 1 1   -8    1   28 o   51.524   0.6580  2661.43   67.809  2645.07   95.883  2677.79   95.909   51.366   0.9333   51.683   0.9279 -0.3174553 1.316069 
1 1 1   -8    1   29 o   62.855   0.7633  3968.61   95.960  3962.44  135.753  3974.77  135.664   62.806   1.0807   62.904   1.0783 -0.9828186E-01 1.526699 
1 1 1   -8    1   30 o   34.599   0.5285  1200.36   36.546  1251.66   51.780  1149.44   51.590   35.337   0.7326   33.860   0.7618 1.476997 1.056937 
1 1 1   -8    1   31 o   23.142   0.4748  537.091   21.959  513.980   31.043  560.234   31.065   22.643   0.6855   23.642   0.6570 -0.9993076 0.9495037 
1 1 1   -8    1   32 o   15.602   0.4896  244.212   15.271  251.617   21.589  236.796   21.605   15.840   0.6815   15.365   0.7031 0.4750156 0.9791344 
1 1 1   -8    1   33 o   28.719   0.4991  827.577   28.667  830.311   40.472  824.824   40.610   28.767   0.7034   28.672   0.7082 0.9585762E-01 0.9981771 
1 1 1   -8    1   34 o   26.162   0.4880  686.763   25.532  687.183   36.137  686.344   36.077   26.170   0.6904   26.154   0.6897 0.1589775E-01 0.9759037 
1 1 1   -8    1   35 o   25.451   0.4883  650.387   24.854  642.565   35.159  658.202   35.140   25.297   0.6949   25.605   0.6862 -0.3072567 0.9766060 
1 1 1   -8    1   36 o   24.627   0.4875  608.857   24.004  591.692   33.931  626.055   33.962   24.278   0.6988   24.975   0.6799 -0.6975918 0.9749936 
1 1 1   -8    1   37 o   7.8537   0.7265   62.368   11.364   55.156   15.874   69.952   16.278   7.3838   1.0749   8.3237   0.9778 -0.9399099 1.453095 
1 1 1   -8    1   38 o   15.200   0.5148  232.406   15.644  228.066   22.241  236.655   22.008   15.058   0.7385   15.341   0.7173 -0.2834520 1.029511 
1 1 1   -8    1   39 o   14.939   0.5185  224.575   15.484  232.820   21.931  216.380   21.864   15.214   0.7207   14.664   0.7455 0.5499411 1.036914 
1 1 1   -8    1   40 f   9.6349   0.6470   93.846   12.441  101.206   17.636   86.556   17.553   10.015   0.8805   9.2551   0.9483 0.7597895 1.294059 
1 1 1   -8    1   41 o   14.610   0.6849  215.254   18.456  218.189   33.387  213.963   22.148   14.647   1.1397   14.572   0.7599 0.7458591E-01 1.369840 
1 1 1   -8    1   42 o   18.402   0.7704  344.407   28.345  353.569   40.048  335.209   40.125   18.652   1.0736   18.152   1.1052 0.4994621 1.540826 
1 1 1   -8    1   43 o   13.151   0.8733  177.135   22.967  178.033   32.301  176.217   32.663   13.187   1.2248   13.114   1.2453 0.7259560E-01 1.746673 
1 1 1   -8    1   44 o   16.239   0.7131  268.561   23.142  280.827   32.827  256.440   32.631   16.613   0.9880   15.864   1.0285 0.7491140 1.426119 
1 1 1   -8    1   45 o   10.491   0.8687  114.533   17.978   93.351   25.383  135.854   25.466   9.4782   1.3390   11.503   1.1069 -2.024658 1.737320 
1 1 1   -8    1   46 o   14.100   0.6511  196.368   17.858  231.970   29.693  176.192   22.353   15.046   0.9867   13.154   0.8497 1.892141 1.302138 
1 1 1   -8    1   47 o   9.9579   0.6702  101.892   13.340   99.884   19.040  103.829   18.697   9.8564   0.9658   10.059   0.9294 -0.2029572 1.340358 
1 1 1   -8    1   48 o   8.8178   0.7225   80.414   12.698   89.727   18.298   71.764   17.635   9.3213   0.9815   8.3142   1.0605 1.007123 1.445039 
1 1 1   -8    1   49 o   15.586   0.5456  248.704   17.004  254.919   24.098  242.539   23.998   15.784   0.7634   15.388   0.7798 0.3956480 1.091244 
1 1 1   -8    1   50 o   12.498   0.5952  162.045   14.838  175.663   21.014  148.503   20.956   13.041   0.8057   11.956   0.8764 1.085317 1.190453 
1 1 1   -8    1   51 o   3.5442   0.9630   7.0984   10.690   20.971   15.144  -6.6782   15.092   4.3526   1.4677   2.7357   1.2473 1.616887 1.926052 
1 1 1   -8    1   52 o   4.7150   0.9546   24.392   12.603 -10.7943   20.006   47.543   16.228   2.9996   1.3922   6.4303   1.3064 -3.430678 1.909127 
1 1 1   -8    1   53 o   5.8805   1.0643   39.173   12.667   62.160   20.850   25.725   15.948   7.1501   1.5056   4.6110   1.5046 2.539089 2.128589 
1 1 1   -8    2    1 o   42.434   0.5938  1802.46   50.389  1771.17   71.093  1834.05   71.430   42.063   0.8451   42.804   0.8344 -0.7407303 1.187567 
1 1 1   -8    2    2 o   50.595   0.6588  2563.39   66.655  2603.47   94.149  2523.10   94.380   50.993   0.9232   50.198   0.9401 0.7944107 1.317565 
1 1 1   -8    2    3 o   24.309   0.4552  591.311   22.130  602.299   31.352  580.401   31.241   24.534   0.6389   24.084   0.6486 0.4503555 0.9104494 
1 1 1   -8    2    4 o  132.148   1.4663 17585.88  387.498 17850.21  547.896 17321.34  548.114  133.149   2.0575  131.147   2.0897 2.001419 2.932562 
1 1 1   -8    2    5 o   15.639   0.4085  245.832   12.696  276.777   17.918  214.625   17.993   16.632   0.5387   14.645   0.6143 1.987181 0.8170242 
1 1 1   -8    2    6 o   24.060   0.4342  579.436   20.890  594.630   29.546  564.247   29.541   24.375   0.6061   23.744   0.6221 0.6314087 0.8684887 
1 1 1   -8    2    7 o   3.7817   0.6108   14.943   4.5196   15.944   6.2739   13.864   6.5165   3.9158   0.8270   3.6475   0.8990 0.2682598 1.221569 
1 1 1   -8    2    8 o   17.559   0.3901  308.579   13.700  307.000   19.281  310.189   19.471   17.513   0.5505   17.604   0.5530 -0.9065056E-01 0.7802892 
1 1 1   -8    2    9 o   20.879   0.4016  436.443   16.769  438.192   23.684  434.686   23.747   20.921   0.5660   20.837   0.5698 0.8402634E-01 0.8031759 
1 1 1   -8    2   10 o   47.252   0.5995  2238.98   56.652  2263.64   80.052  2214.24   80.185   47.513   0.8424   46.990   0.8532 0.5229607 1.199010 
1 1 1   -8    2   11 o   38.775   0.5234  1506.85   40.586  1535.34   57.312  1478.19   57.482   39.144   0.7321   38.406   0.7483 0.7372246 1.046877 
1 1 1   -8    2   12 o   14.965   0.3793  224.468   11.333  238.855   15.988  209.939   16.068   15.448   0.5175   14.482   0.5548 0.9662161 0.7586589 
1 1 1   -8    2   13 o   6.5585   0.4571   43.073   5.9956   42.734   8.4558   43.417   8.5024   6.5325   0.6472   6.5845   0.6456 -0.5200052E-01 0.9141844 
1 1 1   -8    2   14 o   27.254   0.4373  743.742   23.837  752.928   33.673  734.514   33.749   27.423   0.6140   27.085   0.6230 0.3379021 0.8746966 
1 1 1   -8    2   15 o   40.622   0.5409  1652.55   43.943  1641.75   62.114  1663.36   62.176   40.489   0.7670   40.755   0.7628 -0.2658806 1.081768 
1 1 1   -8    2   16 o   39.781   0.5358  1584.44   42.622  1551.05   60.246  1617.91   60.307   39.361   0.7653   40.201   0.7501 -0.8403091 1.071583 
1 1 1   -8    2   17 o   32.680   0.4813  1068.85   31.457  1070.87   44.527  1066.85   44.447   32.711   0.6806   32.649   0.6807 0.6148148E-01 0.9625784 
1 1 1   -8    2   18 o   73.258   1.0770  5492.26  147.067  5088.21  255.123  5693.35  179.980   71.149   1.7929   75.368   1.1940 -4.219589 2.154088 
1 1 1   -8    2   19 o   45.445   0.7313  2079.32   62.373  2037.04  108.452  2100.22   76.244   45.086   1.2027   45.805   0.8323 -0.7191315 1.462615 
1 1 1   -8    2   20 o   30.632   0.6790  939.653   41.597  925.256   58.798  954.079   58.857   30.397   0.9672   30.868   0.9534 -0.4704189 1.358062 
1 1 1   -8    2   21 o   41.256   0.7957  1705.12   65.651  1692.01   92.810  1718.26   92.880   41.097   1.1291   41.415   1.1213 -0.3180695 1.591337 
1 1 1   -8    2   22 o   27.849   0.6589  776.097   36.700  776.097   36.700   0.0000   0.0000   27.849   0.6589  ?   ?       ?      ? 
1 1 1   -8    2   23 o   20.183   0.6132  408.284   24.728  391.633   35.213  424.484   34.732   19.776   0.8903   20.590   0.8434 -0.8142033 1.226371 
1 1 1   -8    2   24 f   55.118   0.9611  3048.85  105.897  2940.95  149.826  3156.56  149.695   54.140   1.3837   56.096   1.3343 -1.956020 1.922218 
1 1 1   -8    2   25 o   7.7377   0.7492   57.087   10.964   68.983   19.607   51.674   13.225   8.2934   1.1821   7.1820   0.9207 1.111327 1.498331 
1 1 1   -8    2   26 o   50.395   0.7848  2544.36   74.773  2553.99  128.904  2539.48   91.794   50.443   1.2777   50.346   0.9116 0.9778595E-01 1.569590 
1 1 1   -8    2   27 o   40.183   0.5629  1617.84   45.205  1543.58   63.800  1692.71   64.060   39.255   0.8126   41.111   0.7791 -1.855366 1.125788 
1 1 1   -8    2   28 o   16.210   0.4802  263.228   15.560  254.419   22.041  271.980   21.970   15.939   0.6914   16.481   0.6665 -0.5417147 0.9603819 
1 1 1   -8    2   29 o   59.685   0.7334  3577.49   87.536  3637.88  123.821  3517.15  123.768   60.191   1.0286   59.179   1.0457 1.011299 1.466785 
1 1 1   -8    2   30 o   8.2047   0.6649   67.584   10.910   67.350   15.486   67.815   15.374   8.1904   0.9453   8.2190   0.9353 -0.2854347E-01 1.329831 
1 1 1   -8    2   31 o   36.251   0.5391  1318.37   39.085  1341.70   55.314  1295.10   55.235   36.573   0.7562   35.930   0.7687 0.6426239 1.078289 
1 1 1   -8    2   32 o   37.832   0.5526  1436.81   41.808  1416.30   59.138  1457.31   59.113   37.561   0.7872   38.103   0.7757 -0.5421524 1.105178 
1 1 1   -8    2   33 o   26.255   0.4866  691.485   25.551  696.441   36.153  686.540   36.116   26.349   0.6860   26.160   0.6903 0.1884804 0.9732110 
1 1 1   -8    2   34 o   11.801   0.5475  140.300   12.854  157.433   18.221  123.327   18.135   12.523   0.7275   11.079   0.8185 1.444778 1.095033 
1 1 1   -8    2   35 o   45.379   0.6164  2072.47   55.939  2081.46   79.102  2063.47   79.117   45.478   0.8697   45.280   0.8736 0.1982956 1.232703 
1 1 1   -8    2   36 o   18.721   0.4846  351.888   18.140  342.971   25.678  360.771   25.630   18.484   0.6946   18.959   0.6759 -0.4755363 0.9692028 
1 1 1   -8    2   37 f   12.835   0.5382  165.748   13.804  174.461   19.585  157.147   19.458   13.172   0.7434   12.498   0.7785 0.6740265 1.076441 
1 1 1   -8    2   38 f   5.8523   0.8729   36.538   10.653   60.962   15.170   12.782   14.962   7.7680   0.9765   3.9365   1.4471 3.831484 1.745703 
1 1 1   -8    2   39 o   12.455   0.5553  156.313   13.815  165.789   19.568  146.896   19.507   12.834   0.7623   12.076   0.8077 0.7581882 1.110635 
1 1 1   -8    2   40 o   12.723   0.5574  163.154   14.173  156.071   20.080  170.187   20.009   12.445   0.8067   13.001   0.7695 -0.5550823 1.114889 
1 1 1   -8    2   41 o   14.417   0.6878  209.459   18.252  212.999   33.167  207.922   21.859   14.470   1.1461   14.365   0.7609 0.1050386 1.375644 
1 1 1   -8    2   42 o   24.054   0.7589  588.262   36.504  581.353   51.933  595.010   51.320   23.910   1.0860   24.198   1.0604 -0.2885952 1.517880 
1 1 1   -8    2   43 o   3.6731   1.4411   8.6406   15.442   8.6406   15.442   0.0000   0.0000   3.6731   1.4411  ?   ?       ?      ? 
1 1 1   -8    2   44 o   14.742   0.7894  219.759   23.273  219.759   23.273   0.0000   0.0000   14.742   0.7894  ?   ?       ?      ? 
1 1 1   -8    2   45 o   21.115   0.6925  455.378   29.239  447.934   41.534  462.692   41.169   20.938   0.9918   21.292   0.9668 -0.3534260 1.385056 
1 1 1   -8    2   46 o   14.251   0.6563  205.979   18.074  213.637   29.882  201.561   22.697   14.421   1.0361   14.081   0.8059 0.3393345 1.312635 
1 1 1   -8    2   47 o   7.8339   0.8214   65.203   12.420   55.808   17.848   74.023   17.294   7.1976   1.2871   8.4702   1.0209 -1.272670 1.642829 
1 1 1   -8    2   48 o   11.158   0.6316  128.704   13.987  112.771   20.017  143.908   19.554   10.457   0.9571   11.859   0.8244 -1.402273 1.263194 
1 1 1   -8    2   49 o   10.520   0.6575  115.010   13.714  132.719   19.480   97.605   19.311   11.353   0.8579   9.6875   0.9967 1.665702 1.315075 
1 1 1   -8    2   50 o   12.906   0.5860  172.695   15.093  185.345   21.337  160.025   21.352   13.397   0.7963   12.416   0.8599 0.9812422 1.171970 
1 1 1   -8    2   51 o   6.6709   0.9030   50.006   11.672   35.176   16.266   65.747   16.759   5.4941   1.4567   7.8476   1.0678 -2.353430 1.806095 
1 1 1   -8    2   52 o   2.6408   0.8729 -10.4960   11.059 -13.0902   18.316  -9.0075   13.874   2.7853   1.3056   2.4964   1.1589 0.2889783 1.745714 
1 1 1   -8    2   53 o   16.435   0.6915  289.048   20.740  298.911   38.066  284.884   24.734   16.379   1.1621   16.491   0.7499 -0.1120090 1.383027 
1 1 1   -8    3    1 o   14.200   0.4360  201.771   12.380  203.052   17.391  200.456   17.627   14.245   0.6104   14.154   0.6227 0.9151936E-01 0.8719872 
1 1 1   -8    3    2 o   24.044   0.4609  578.621   22.160  585.449   31.165  571.640   31.514   24.188   0.6442   23.900   0.6593 0.2873688 0.9217932 
1 1 1   -8    3    3 o   31.860   0.5041  1016.44   32.097  969.998   45.373  1062.96   45.410   31.130   0.7288   32.589   0.6967 -1.458967 1.008207 
1 1 1   -8    3    4 o   18.094   0.4211  327.783   15.222  308.601   21.465  347.188   21.589   17.561   0.6112   18.627   0.5795 -1.066223 0.8422175 
1 1 1   -8    3    5 o   27.710   0.4636  768.676   25.681  742.387   36.265  795.120   36.372   27.234   0.6658   28.185   0.6452 -0.9514561 0.9271559 
1 1 1   -8    3    6 o   66.303   0.7879  4410.23  104.475  4334.54  147.644  4486.14  147.855   65.732   1.1231   66.875   1.1055 -1.142982 1.575867 
1 1 1   -8    3    7 o   13.446   0.3888  181.058   10.438  168.102   14.681  194.299   14.842   12.959   0.5664   13.933   0.5326 -0.9740124 0.7775059 
1 1 1   -8    3    8 o   40.482   0.5444  1642.26   44.064  1590.74   62.181  1694.23   62.452   39.843   0.7803   41.121   0.7594 -1.277920 1.088822 
1 1 1   -8    3    9 o   69.944   0.8191  4916.52  114.570  4838.19  161.860  4995.18  162.192   69.383   1.1664   70.504   1.1502 -1.121567 1.638164 
1 1 1   -8    3   10 o   28.165   0.4430  794.412   24.953  784.590   35.176  804.360   35.402   27.989   0.6284   28.340   0.6246 -0.3506870 0.8860018 
1 1 1   -8    3   11 o   61.222   0.7296  3762.76   89.334  3732.43  126.212  3793.21  126.464   60.974   1.0350   61.470   1.0287 -0.4959068 1.459220 
1 1 1   -8    3   12 o   15.295   0.3807  234.156   11.644  232.999   16.346  235.348   16.590   15.257   0.5357   15.333   0.5410 -0.7657051E-01 0.7613223 
1 1 1   -8    3   13 o   47.046   0.5960  2218.67   56.076  2215.52   79.216  2221.83   79.391   47.013   0.8425   47.079   0.8432 -0.6682968E-01 1.191947 
1 1 1   -8    3   14 o   35.627   0.4989  1271.17   35.550  1268.35   50.200  1273.99   50.350   35.588   0.7053   35.667   0.7058 -0.7896805E-01 0.9978250 
1 1 1   -8    3   15 o   68.202   0.7975  4665.00  108.782  4675.38  153.786  4654.61  153.896   68.278   1.1262   68.125   1.1295 0.1524582 1.595014 
1 1 1   -8    3   16 o   16.276   0.3972  265.123   12.925  271.838   18.237  258.347   18.320   16.483   0.5532   16.068   0.5701 0.4144936 0.7943700 
1 1 1   -8    3   17 o   73.196   0.8495  5370.99  124.366  5364.02  175.856  5377.96  175.903   73.148   1.2021   73.243   1.2008 -0.9521484E-01 1.699082 
1 1 1   -8    3   18 o   46.207   0.7359  2145.96   63.907  2117.21  111.016  2160.21   78.156   45.961   1.2077   46.453   0.8412 -0.4913902 1.471825 
1 1 1   -8    3   19 o   21.108   0.5069  440.125   20.267  463.554   35.213  428.519   24.784   21.520   0.8182   20.695   0.5988 0.8244858 1.013862 
1 1 1   -8    3   20 o   64.878   1.0964  4224.05  142.248  4281.86  201.126  4166.18  201.213   65.324   1.5395   64.432   1.5614 0.8915939 2.192706 
1 1 1   -8    3   21 o   35.097   0.7217  1232.70   50.658  1232.70   50.658   0.0000   0.0000   35.097   0.7217  ?   ?       ?      ? 
1 1 1   -8    3   22 o   51.480   0.9161  2653.85   94.318  2653.85   94.318   0.0000   0.0000   51.480   0.9161  ?   ?       ?      ? 
1 1 1   -8    3   23 o   31.336   0.6908  982.773   43.294  982.773   43.294   0.0000   0.0000   31.336   0.6908  ?   ?       ?      ? 
1 1 1   -8    3   24 o   16.083   0.5358  250.537   16.457  286.797   28.560  232.513   20.136   16.924   0.8437   15.242   0.6605 1.681864 1.071538 
1 1 1   -8    3   25 o   78.140   1.1010  6099.63  162.900  6256.22  281.362  6020.67  199.792   78.826   1.7847   77.454   1.2897 1.372055 2.201942 
1 1 1   -8    3   26 o   37.151   0.6493  1374.75   45.832  1409.03   78.625  1357.11   56.407   37.489   1.0486   36.814   0.7661 0.6751137 1.298685 
1 1 1   -8    3   27 o   65.403   0.7856  4291.79  102.729  4174.62  145.205  4409.20  145.355   64.506   1.1255   66.299   1.0962 -1.793114 1.571126 
1 1 1   -8    3   28 o   73.757   0.8677  5466.82  127.972  5340.72  180.973  5592.94  180.986   72.902   1.2412   74.612   1.2129 -1.709778 1.735396 
1 1 1   -8    3   29 o   18.243   0.4741  333.666   17.287  322.101   24.613  344.923   24.284   17.930   0.6863   18.556   0.6543 -0.6259079 0.9482707 
1 1 1   -8    3   30 o   32.151   0.5127  1036.15   32.966  1046.34   46.723  1026.05   46.518   32.309   0.7231   31.993   0.7270 0.3152542 1.025360 
1 1 1   -8    3   31 o   16.501   0.4783  272.965   15.783  267.659   22.216  278.371   22.425   16.339   0.6798   16.663   0.6729 -0.3242111 0.9565367 
1 1 1   -8    3   32 o   19.837   0.4725  394.609   18.746  396.590   26.512  392.627   26.509   19.887   0.6666   19.787   0.6699 0.9987450E-01 0.9450237 
1 1 1   -8    3   33 o   10.641   0.5707  113.895   12.118  110.725   17.603  116.751   16.708   10.498   0.8384   10.784   0.7747 -0.2855530 1.141475 
1 1 1   -8    3   34 o   23.583   0.4822  558.309   22.722  530.619   32.082  586.182   32.187   22.994   0.6976   24.172   0.6658 -1.177801 0.9643467 
1 1 1   -8    3   35 o   26.870   0.4942  725.054   26.550  704.290   37.493  745.938   37.602   26.483   0.7079   27.258   0.6898 -0.7746639 0.9883562 
1 1 1   -8    3   36 o   14.868   0.5106  222.117   15.176  228.532   21.387  215.611   21.537   15.086   0.7089   14.651   0.7350 0.4349680 1.021134 
1 1 1   -8    3   37 f   22.695   0.4867  517.532   22.090  516.734   31.261  518.327   31.220   22.677   0.6893   22.713   0.6873 -0.3522301E-01 0.9733669 
1 1 1   -8    3   38 o   10.401   0.6112  109.064   12.716  109.344   18.013  108.786   17.952   10.415   0.8648   10.388   0.8641 0.2653694E-01 1.222496 
1 1 1   -8    3   39 f   11.579   0.5811  135.171   13.451  138.386   18.863  131.845   19.186   11.721   0.8046   11.437   0.8387 0.2839346 1.162295 
1 1 1   -8    3   40 o   27.135   0.6479  750.860   32.542  724.096   57.769  763.300   39.386   26.725   1.0808   27.545   0.7149 -0.8196697 1.295876 
1 1 1   -8    3   41 o   22.981   0.6331  533.083   26.936  535.442   48.306  532.019   32.448   22.972   1.0514   22.990   0.7057 -0.1773834E-01 1.266289 
1 1 1   -8    3   42 o   11.017   0.9528  124.675   20.978  127.370   29.341  121.857   30.006   11.145   1.3163   10.888   1.3779 0.2567682 1.905600 
1 1 1   -8    3   43 o   8.4373   1.0552   72.464   17.806   72.464   17.806   0.0000   0.0000   8.4373   1.0552  ?   ?       ?      ? 
1 1 1   -8    3   44 o   5.4088   1.4910   31.406   16.649   31.406   16.649   0.0000   0.0000   5.4088   1.4910  ?   ?       ?      ? 
1 1 1   -8    3   45 o   26.857   0.7104  737.685   38.158  736.153   54.154  739.195   53.774   26.826   1.0093   26.887   1.0000 -0.6092262E-01 1.420827 
1 1 1   -8    3   46 o   14.229   0.6603  205.870   18.087  211.234   30.096  202.838   22.630   14.332   1.0500   14.126   0.8010 0.2060585 1.320606 
1 1 1   -8    3   47 o   14.546   0.6606  218.579   18.401  212.587   30.542  221.994   23.055   14.331   1.0656   14.761   0.7810 -0.4298096 1.321114 
1 1 1   -8    3   48 o   16.199   0.5428  267.996   17.565  253.060   24.858  282.892   24.824   15.739   0.7897   16.660   0.7450 -0.9212322 1.085684 
1 1 1   -8    3   49 o   14.034   0.5666  202.132   15.901  205.504   22.560  198.803   22.417   14.153   0.7970   13.916   0.8054 0.2364149 1.133107 
1 1 1   -8    3   50 o   6.9266   1.0175   52.549   13.347   65.714   21.852   44.715   16.857   7.5755   1.4953   6.2777   1.3802 1.297754 2.034944 
1 1 1   -8    3   51 o   4.0415   1.0897   13.841   12.026   23.462   19.693   8.1197   15.186   4.6185   1.6659   3.4645   1.4054 1.154002 2.179472 
1 1 1   -8    3   52 o   7.0725   0.8925   48.257   11.610   88.814   21.372   31.275   13.829   8.9712   1.1911   5.1738   1.3293 3.797363 1.784922 
1 1 1   -8    3   53 o   5.8902   1.1043   45.749   12.314   34.313   27.852   48.528   13.729   5.1124   1.9540   6.6680   1.0295 -1.555645 2.208623 
1 1 1   -8    4    1 o   44.466   0.6123  1980.60   54.445  2021.66   76.855  1939.24   77.139   44.929   0.8553   44.002   0.8765 0.9269638 1.224674 
1 1 1   -8    4    2 o   59.391   0.7386  3535.22   87.725  3483.61  123.783  3587.30  124.341   58.955   1.0498   59.827   1.0392 -0.8723564 1.477146 
1 1 1   -8    4    3 o   47.876   0.6314  2296.41   60.451  2343.75   85.394  2248.85   85.588   48.372   0.8827   47.380   0.9032 0.9912338 1.262899 
1 1 1   -8    4    4 o   40.634   0.5662  1653.70   46.012  1663.28   64.974  1644.07   65.167   40.752   0.7972   40.516   0.8042 0.2365303 1.132370 
1 1 1   -8    4    5 o   12.540   0.4063  157.570   10.177  166.207   14.337  148.800   14.447   12.887   0.5563   12.193   0.5925 0.6941528 0.8126751 
1 1 1   -8    4    6 o   24.970   0.4400  624.251   21.974  629.391   30.967  619.037   31.186   25.073   0.6175   24.866   0.6271 0.2075157 0.8800950 
1 1 1   -8    4    7 o   25.081   0.4349  630.052   21.811  645.545   30.758  614.382   30.932   25.392   0.6057   24.771   0.6244 0.6214256 0.8698654 
1 1 1   -8    4    8 o   17.190   0.3910  295.820   13.440  287.252   18.920  304.546   19.095   16.939   0.5585   17.442   0.5474 -0.5028419 0.7820029 
1 1 1   -8    4    9 o   58.864   0.7103  3479.03   83.593  3358.38  117.987  3600.64  118.450   57.836   1.0200   59.893   0.9889 -2.056858 1.420652 
1 1 1   -8    4   10 o   29.249   0.4515  856.820   26.411  858.530   37.203  855.083   37.501   29.278   0.6353   29.219   0.6417 0.5928802E-01 0.9030254 
1 1 1   -8    4   11 o   64.557   0.7617  4184.32   98.347  4188.18  138.924  4180.43  139.245   64.587   1.0755   64.526   1.0790 0.6063080E-01 1.523429 
1 1 1   -8    4   12 o   31.964   0.4697  1023.19   30.021  1002.40   42.300  1044.28   42.614   31.637   0.6685   32.292   0.6598 -0.6547699 0.9393126 
1 1 1   -8    4   13 o   30.468   0.4589  929.621   27.963  937.717   39.438  921.436   39.653   30.601   0.6444   30.334   0.6536 0.2674103 0.9178433 
1 1 1   -8    4   14 o   47.799   0.6032  2289.16   57.661  2274.37   81.429  2304.03   81.662   47.644   0.8545   47.954   0.8515 -0.3099709 1.206330 
1 1 1   -8    4   15 o   45.455   0.5832  2069.12   53.022  2056.91   74.899  2081.38   75.069   45.321   0.8263   45.590   0.8233 -0.2690125 1.166469 
1 1 1   -8    4   16 o   98.806   1.1082  9805.92  218.984  9716.75  309.629  9895.16  309.752   98.355   1.5740   99.258   1.5603 -0.9026489 2.216362 
1 1 1   -8    4   17 o   51.689   0.7927  2685.57   77.087  2653.19  133.685  2701.70   94.353   51.436   1.2995   51.942   0.9083 -0.5056305 1.585459 
1 1 1   -8    4   18 o   94.919   1.3142  9061.00  234.955  9042.01  407.386  9070.47  287.608   94.762   2.1495   95.076   1.5125 -0.3139648 2.628322 
1 1 1   -8    4   19 o   33.486   0.6234  1145.42   38.829  1059.26   67.614  1187.81   47.429   32.520   1.0396   34.453   0.6883 -1.932316 1.246789 
1 1 1   -8    4   20 f   27.660   0.5709  774.879   29.501  739.916   51.409  792.044   36.022   27.184   0.9456   28.135   0.6402 -0.9508839 1.141881 
1 1 1   -8    4   21 o   17.131   0.6027  293.638   20.652  293.638   20.652   0.0000   0.0000   17.131   0.6027  ?   ?       ?      ? 
1 1 1   -8    4   22 o   7.6334   0.8089   58.334   12.349   58.334   12.349   0.0000   0.0000   7.6334   0.8089  ?   ?       ?      ? 
1 1 1   -8    4   23 o   67.823   1.1373  4610.27  154.267  4610.27  154.267   0.0000   0.0000   67.823   1.1373  ?   ?       ?      ? 
1 1 1   -8    4   24 o   24.811   0.5573  616.701   26.059  615.144   45.151  617.479   31.911   24.783   0.9109   24.839   0.6423 -0.5678749E-01 1.114643 
1 1 1   -8    4   25 o   70.366   1.0125  4966.11  134.636  4995.63  232.422  4951.20  165.170   70.472   1.6490   70.259   1.1754 0.2124557 2.025086 
1 1 1   -8    4   26 o   55.922   0.8548  3159.39   90.030  3074.80  155.170  3202.32  110.539   55.320   1.4025   56.524   0.9778 -1.204197 1.709698 
1 1 1   -8    4   27 o   16.419   0.4655  269.936   15.268  254.236   21.478  285.973   21.708   15.935   0.6739   16.902   0.6422 -0.9663267 0.9309025 
1 1 1   -8    4   28 o   45.771   0.6103  2100.52   55.857  2047.46   78.886  2153.87   79.101   45.190   0.8728   46.352   0.8533 -1.162064 1.220616 
1 1 1   -8    4   29 o   13.748   0.5016  189.477   13.785  183.637   19.589  195.207   19.402   13.537   0.7235   13.958   0.6950 -0.4210901 1.003283 
1 1 1   -8    4   30 o   18.359   0.4739  337.758   17.398  331.506   24.533  344.084   24.676   18.188   0.6744   18.530   0.6658 -0.3423252 0.9477336 
1 1 1   -8    4   31 o   31.753   0.5113  1011.75   32.454  972.081   45.943  1051.26   45.849   31.130   0.7379   32.377   0.7081 -1.246958 1.022686 
1 1 1   -8    4   32 o   21.913   0.4753  481.757   20.816  458.530   29.353  505.254   29.523   21.381   0.6864   22.446   0.6576 -1.065752 0.9506352 
1 1 1   -8    4   33 o   13.588   0.5134  185.833   13.897  167.347   19.712  204.105   19.596   12.912   0.7633   14.264   0.6869 -1.352860 1.026890 
1 1 1   -8    4   34 o   14.564   0.5054  213.405   14.690  201.015   21.019  225.234   20.539   14.148   0.7428   14.981   0.6855 -0.8327532 1.010798 
1 1 1   -8    4   35 o   13.764   0.5200  190.518   14.293  201.571   20.140  179.302   20.288   14.168   0.7107   13.359   0.7594 0.8094025 1.040074 
1 1 1   -8    4   36 o   25.083   0.4892  631.816   24.542  630.792   34.748  632.835   34.666   25.062   0.6932   25.103   0.6905 -0.4098129E-01 0.9784290 
1 1 1   -8    4   37 o   14.029   0.5218  197.973   14.636  195.189   20.901  200.652   20.502   13.931   0.7502   14.127   0.7256 -0.1961737 1.043674 
1 1 1   -8    4   38 o   13.306   0.5382  178.255   14.316  182.517   20.126  173.889   20.368   13.469   0.7471   13.144   0.7748 0.3252192 1.076343 
1 1 1   -8    4   39 o   8.9566   0.6889   81.361   12.263   92.226   17.403   70.645   17.283   9.5586   0.9103   8.3545   1.0344 1.204097 1.377880 
1 1 1   -8    4   40 o   19.083   0.6468  368.712   22.677  365.548   41.092  370.098   27.193   18.987   1.0821   19.180   0.7089 -0.1937256 1.293644 
1 1 1   -8    4   41 o   24.399   0.6490  608.559   29.049  585.132   52.346  618.984   34.919   24.001   1.0905   24.798   0.7041 -0.7971363 1.298041 
1 1 1   -8    4   42 o   5.4862   1.1583   33.260   13.757   19.255   24.938   39.386   16.494   4.8994   1.8546   6.0730   1.3882 -1.173554 2.316660 
1 1 1   -8    4   43 o   28.958   1.0078  852.514   58.368  852.514   58.368   0.0000   0.0000   28.958   1.0078  ?   ?       ?      ? 
1 1 1   -8    4   44 o   14.083   0.7972  200.667   22.453  200.667   22.453   0.0000   0.0000   14.083   0.7972  ?   ?       ?      ? 
1 1 1   -8    4   45 o   26.343   0.6184  701.298   31.169  723.116   52.665  689.535   38.669   26.592   0.9902   26.094   0.7409 0.4974899 1.236758 
1 1 1   -8    4   46 o   3.8932   1.0946   9.9606   12.617   4.7287   20.915   12.954   15.820   3.8452   1.6128   3.9413   1.4804 -0.9601474E-01 2.189234 
1 1 1   -8    4   47 o   16.777   0.6381  292.391   20.403  275.525   33.925  301.949   25.538   16.325   1.0390   17.229   0.7411 -0.9040432 1.276287 
1 1 1   -8    4   48 o   16.288   0.6499  277.534   20.210  257.515   33.299  289.208   25.430   15.739   1.0578   16.837   0.7551 -1.098062 1.299710 
1 1 1   -8    4   49 o   15.683   0.6404  253.989   19.307  255.746   32.046  252.988   24.189   15.653   1.0237   15.712   0.7698 -0.5928898E-01 1.280780 
1 1 1   -8    4   50 o   6.7323   1.0351   52.791   13.368   46.038   21.995   56.747   16.834   6.1917   1.7165   7.2728   1.1573 -1.081198 2.070209 
1 1 1   -8    4   51 o   6.5820   1.0366   52.492   13.245   39.572   21.796   60.056   16.677   5.6922   1.7472   7.4717   1.1160 -1.779576 2.073173 
1 1 1   -8    4   52 o   3.8815   1.0542   13.748   10.818   19.566   19.377   11.114   13.039   4.2852   1.6318   3.4777   1.3351 0.8074701 2.108356 
1 1 1   -8    4   53 o   3.4023   1.0634  -1.0182   11.151   19.087   25.859  -5.6107   12.359   4.3615   1.8084   2.4430   1.1194 1.918483 2.126801 
1 1 1   -8    5    1 o   9.3621   0.4633   87.815   8.6616   93.589   12.281   82.099   12.218   9.6689   0.6351   9.0553   0.6746 0.6135788 0.9265269 
1 1 1   -8    5    2 o   46.829   0.6273  2197.88   58.749  2221.82   82.891  2173.71   83.279   47.086   0.8802   46.572   0.8941 0.5141640 1.254645 
1 1 1   -8    5    3 o   30.877   0.4973  954.823   30.693  915.421   43.240  994.839   43.576   30.234   0.7151   31.520   0.6912 -1.285698 0.9945672 
1 1 1   -8    5    4 o   77.240   0.9056  5996.40  139.834  5794.43  197.668  6198.74  197.843   75.931   1.3016   78.548   1.2594 -2.616943 1.811146 
1 1 1   -8    5    5 o   33.087   0.5020  1096.53   33.218  1100.02   46.858  1093.00   47.099   33.140   0.7070   33.034   0.7129 0.1062088 1.003990 
1 1 1   -8    5    6 o   4.9000   0.5512   24.808   5.1669   30.072   7.2571   19.397   7.3581   5.4796   0.6622   4.3203   0.8814 1.159320 1.102450 
1 1 1   -8    5    7 o   13.512   0.3912  182.791   10.560  171.528   14.826  194.388   15.045   13.089   0.5663   13.935   0.5398 -0.8456774 0.7823957 
1 1 1   -8    5    8 o   18.874   0.3981  356.627   15.026  355.687   21.061  357.602   21.445   18.848   0.5587   18.899   0.5674 -0.5031776E-01 0.7962801 
1 1 1   -8    5    9 o   71.729   0.8364  5172.76  119.975  5221.38  169.396  5123.83  169.946   72.070   1.1752   71.388   1.1903 0.6811752 1.672709 
1 1 1   -8    5   10 o   53.766   0.6601  2899.70   70.980  2913.08  100.164  2886.19  100.599   53.891   0.9293   53.640   0.9377 0.2508049 1.320205 
1 1 1   -8    5   11 o   33.894   0.4847  1150.55   32.856  1146.19   46.256  1154.99   46.677   33.829   0.6837   33.958   0.6873 -0.1293907 0.9694088 
1 1 1   -8    5   12 o   42.463   0.5557  1807.71   47.150  1709.32   66.497  1907.20   66.866   41.299   0.8051   43.628   0.7663 -2.329605 1.111483 
1 1 1   -8    5   13 o   30.316   0.4582  920.203   27.774  887.291   39.110  953.687   39.448   29.769   0.6569   30.863   0.6391 -1.094734 0.9164764 
1 1 1   -8    5   14 o   20.945   0.4027  438.963   16.864  422.194   23.692  456.185   24.010   20.540   0.5767   21.351   0.5623 -0.8112144 0.8054684 
1 1 1   -8    5   15 o   71.046   0.8258  5060.63  117.342  5035.92  165.818  5085.43  166.074   70.872   1.1698   71.220   1.1659 -0.3481903 1.651635 
1 1 1   -8    5   16 o   69.247   0.8090  4806.17  112.042  4848.44  158.403  4763.86  158.500   69.552   1.1387   68.942   1.1495 0.6107483 1.618062 
1 1 1   -8    5   17 o   43.157   0.6924  1858.26   56.400  1886.78   97.837  1844.07   69.022   43.393   1.1273   42.920   0.8041 0.4726410 1.384702 
1 1 1   -8    5   18 o   81.480   1.1502  6677.57  176.377  6626.42  305.910  6703.04  215.870   81.192   1.8839   81.768   1.3200 -0.5757751 2.300308 
1 1 1   -8    5   19 o   62.198   0.9186  3887.67  107.459  3850.20  186.579  3906.27  131.450   61.947   1.5060   62.449   1.0524 -0.5023956 1.837268 
1 1 1   -8    5   20 o   19.117   0.5150  367.970   18.634  372.805   22.986  358.703   31.825   19.303   0.5954   18.930   0.8406 0.3732777 1.030083 
1 1 1   -8    5   21 o   38.663   0.7606  1496.22   58.811  1496.22   58.811   0.0000   0.0000   38.663   0.7606  ?   ?       ?      ? 
1 1 1   -8    5   22 o   68.183   1.1392  4659.37  155.350  4659.37  155.350   0.0000   0.0000   68.183   1.1392  ?   ?       ?      ? 
1 1 1   -8    5   23 f   47.717   0.8759  2279.88   83.588  2279.88   83.588   0.0000   0.0000   47.717   0.8759  ?   ?       ?      ? 
1 1 1   -8    5   24 o   21.335   0.6320  456.298   26.925  425.959   37.990  486.919   38.166   20.621   0.9211   22.049   0.8655 -1.428473 1.263932 
1 1 1   -8    5   25 o   35.010   0.6409  1241.46   42.278  1186.97   72.478  1269.56   52.050   34.410   1.0531   35.610   0.7308 -1.199516 1.281888 
1 1 1   -8    5   26 o   58.970   0.8827  3494.60   98.317  3480.11  169.464  3501.95  120.709   58.840   1.4401   59.100   1.0212 -0.2604370 1.765406 
1 1 1   -8    5   27 o   38.717   0.6806  1524.98   49.505  1436.62   85.006  1570.34   60.898   37.838   1.1233   39.596   0.7690 -1.757492 1.361280 
1 1 1   -8    5   28 o   18.403   0.4644  339.186   17.092  337.575   23.989  340.848   24.359   18.359   0.6533   18.447   0.6602 -0.8846664E-01 0.9288406 
1 1 1   -8    5   29 o   36.234   0.5363  1316.06   38.865  1324.16   55.008  1307.99   54.919   36.346   0.7567   36.123   0.7602 0.2229843 1.072628 
1 1 1   -8    5   30 o   12.219   0.5467  151.954   13.077  116.608   18.532  187.014   18.456   10.779   0.8596   13.660   0.6756 -2.881099 1.093341 
1 1 1   -8    5   31 o   7.6035   0.6833   58.127   10.371   53.531   14.516   62.920   14.824   7.2953   0.9949   7.9118   0.9368 -0.6165404 1.366528 
1 1 1   -8    5   32 o   43.531   0.5980  1904.41   52.049  1850.24   73.603  1958.60   73.613   42.909   0.8577   44.154   0.8336 -1.244537 1.196027 
1 1 1   -8    5   33 o   16.101   0.4883  260.220   15.710  272.569   22.213  247.862   22.220   16.485   0.6737   15.718   0.7069 0.7672720 0.9765120 
1 1 1   -8    5   34 o   28.364   0.4976  807.748   28.222  823.426   39.925  792.091   39.899   28.640   0.6970   28.087   0.7103 0.5523186 0.9951442 
1 1 1   -8    5   35 o   4.3382   0.9859   18.656   9.6987   19.054   13.333   18.209   14.134   4.3574   1.3713   4.3190   1.4168 0.3835249E-01 1.971793 
1 1 1   -8    5   36 o   27.817   0.5010  777.428   27.872  779.249   39.491  775.621   39.344   27.849   0.7090   27.784   0.7080 0.6473541E-01 1.002006 
1 1 1   -8    5   37 o   11.054   0.5804  123.092   12.826  121.456   18.355  124.654   17.930   10.981   0.8358   11.128   0.8057 -0.1464491 1.160864 
1 1 1   -8    5   38 o   13.705   0.5293  189.103   14.498  181.879   20.582  196.218   20.426   13.443   0.7655   13.967   0.7312 -0.5237894 1.058656 
1 1 1   -8    5   39 f   23.772   0.6217  562.654   27.427  590.220   49.499  550.442   32.946   24.150   1.0248   23.395   0.7041 0.7544937 1.243412 
1 1 1   -8    5   40 o   20.902   0.6308  438.211   24.323  448.876   44.120  433.554   29.153   21.046   1.0482   20.759   0.7022 0.2861710 1.261650 
1 1 1   -8    5   41 o   16.323   0.6810  272.562   20.158  262.931   37.075  276.604   24.019   16.073   1.1533   16.574   0.7246 -0.5002174 1.362047 
1 1 1   -8    5   42 o   13.831   0.6603  194.197   17.505  195.106   21.879  192.579   29.183   13.902   0.7869   13.759   1.0605 0.1431198 1.320558 
1 1 1   -8    5   43 o   4.6184   1.6567   19.461   19.450   19.461   19.450   0.0000   0.0000   4.6184   1.6567  ?   ?       ?      ? 
1 1 1   -8    5   44 o   7.9145   1.5411   67.452   23.517   67.452   23.517   0.0000   0.0000   7.9145   1.5411  ?   ?       ?      ? 
1 1 1   -8    5   45 o   23.725   0.7355  575.550   34.755  558.956   46.803  595.948   51.892   23.367   1.0015   24.084   1.0773 -0.7170506 1.470922 
1 1 1   -8    5   46 o   3.2473   1.0102  -2.9541   12.253  -0.7932   20.281  -4.1963   15.377   3.5481   1.5401   2.9464   1.3077 0.6016331 2.020446 
1 1 1   -8    5   47 o   7.2074   1.0223   54.638   13.943   69.875   22.769   45.496   17.636   7.9810   1.4810   6.4338   1.4096 1.547214 2.044565 
1 1 1   -8    5   48 o   15.427   0.5592  244.244   17.155  215.321   24.289  273.032   24.232   14.491   0.8381   16.362   0.7405 -1.871294 1.118350 
1 1 1   -8    5   49 o   6.7323   0.8938   50.047   11.610   62.842   16.318   36.931   16.522   7.7446   1.0535   5.7200   1.4441 2.024584 1.787516 
1 1 1   -8    5   50 o   4.8635   1.1144   24.611   12.155   37.972   20.424   17.283   15.125   5.6408   1.6828   4.0863   1.4615 1.554491 2.228843 
1 1 1   -8    5   51 o   5.5836   1.0013   38.938   11.408   23.676   20.870   45.441   13.623   4.6439   1.7087   6.5234   1.0442 -1.879456 2.002535 
1 1 1   -8    5   52 o   8.5894   1.0571   86.395   15.603   87.759   29.767   85.878   18.322   8.2616   1.8478   8.9173   1.0273 -0.6557264 2.114207 
1 1 1   -8    5   53 o   5.5307   1.1312   38.499   12.097   38.805   25.387   38.409   13.759   5.3290   1.8947   5.7324   1.2365 -0.4033184 2.262480 
1 1 1   -8    6    1 o   48.017   0.6424  2311.96   61.686  2326.66   87.067  2297.15   87.408   48.171   0.9037   47.863   0.9131 0.3077126 1.284715 
1 1 1   -8    6    2 o   39.864   0.5683  1592.52   45.306  1558.00   63.913  1627.37   64.233   39.429   0.8105   40.298   0.7970 -0.8696365 1.136677 
1 1 1   -8    6    3 o   41.592   0.5771  1733.69   48.000  1718.35   67.620  1749.27   68.148   41.406   0.8165   41.777   0.8156 -0.3709602 1.154106 
1 1 1   -8    6    4 o   10.328   0.4273  106.857   8.8215  109.116   12.367  104.517   12.586   10.439   0.5923   10.217   0.6160 0.2229147 0.8545755 
1 1 1   -8    6    5 f   26.724   0.4578  715.234   24.464  702.557   34.482  728.081   34.714   26.485   0.6510   26.963   0.6437 -0.4772854 0.9155082 
1 1 1   -8    6    6 o   12.827   0.3994  164.931   10.231  173.333   14.392  156.344   14.549   13.158   0.5469   12.496   0.5821 0.6624069 0.7987267 
1 1 1   -8    6    7 o   29.986   0.4696  900.902   28.159  915.816   39.642  885.712   40.006   30.237   0.6555   29.735   0.6727 0.5024395 0.9392774 
1 1 1   -8    6    8 o   22.633   0.4161  512.776   18.828  493.527   26.411  532.670   26.849   22.201   0.5948   23.065   0.5820 -0.8642502 0.8322087 
1 1 1   -8    6    9 o   15.790   0.3849  249.682   12.149  253.467   16.979  245.711   17.391   15.913   0.5335   15.667   0.5550 0.2460117 0.7698618 
1 1 1   -8    6   10 o   35.490   0.4986  1261.51   35.385  1240.75   49.773  1282.73   50.315   35.195   0.7071   35.786   0.7030 -0.5908356 0.9971113 
1 1 1   -8    6   11 o   35.261   0.4968  1245.41   35.031  1244.02   49.298  1246.82   49.788   35.241   0.6994   35.280   0.7056 -0.3904724E-01 0.9935188 
1 1 1   -8    6   12 f   9.2676   0.4038   85.934   7.4807   84.886   10.374   87.069   10.797   9.2089   0.5633   9.3263   0.5788 -0.1174068 0.8076746 
1 1 1   -8    6   13 o   11.291   0.3930  127.933   8.8503  135.278   12.327  120.120   12.714   11.627   0.5301   10.955   0.5803 0.6715212 0.7859573 
1 1 1   -8    6   14 o   64.164   0.7580  4127.00   97.267  4195.32  137.392  4058.36  137.720   64.698   1.0618   63.631   1.0822 1.067566 1.516088 
1 1 1   -8    6   15 o   40.162   0.5382  1614.65   43.228  1608.51   60.995  1620.84   61.272   40.086   0.7608   40.239   0.7613 -0.1533012 1.076330 
1 1 1   -8    6   16 o   47.338   0.7338  2233.24   65.648  2280.53  113.756  2209.63   80.385   47.698   1.1925   46.978   0.8556 0.7203293 1.467626 
1 1 1   -8    6   17 o   68.578   1.0009  4763.64  128.688  4581.44  223.092  4854.50  157.541   67.549   1.6513   69.608   1.1316 -2.058983 2.001883 
1 1 1   -8    6   18 f   9.5174   0.5446   92.381   9.8162   85.126   16.484   96.367   12.219   9.2209   0.8938   9.8139   0.6225 -0.5929604 1.089257 
1 1 1   -8    6   19 o   43.771   0.7318  1963.59   59.539  1794.26  103.449  2047.46   72.805   42.314   1.2224   45.228   0.8049 -2.914211 1.463585 
1 1 1   -8    6   20 o   67.605   0.9682  4564.75  123.869  4527.46  151.992  4638.52  213.750   67.224   1.1305   67.985   1.5720 -0.7608719 1.936312 
1 1 1   -8    6   21 o   60.285   0.8816  3618.98  100.771  3567.19  123.714  3721.08  173.713   59.672   1.0366   60.897   1.4263 -1.224884 1.763182 
1 1 1   -8    6   22 o   91.536   1.4733  8410.60  269.711  8410.60  269.711   0.0000   0.0000   91.536   1.4733  ?   ?       ?      ? 
1 1 1   -8    6   23 o  104.859   1.4320 10988.84  283.877 10812.37  347.371 11343.65  492.556  103.723   1.6745  105.996   2.3235 -2.273216 2.864003 
1 1 1   -8    6   24 o   62.964   0.9391  3988.73  111.100  4006.79  135.781  3952.14  193.251   63.221   1.0739   62.707   1.5409 0.5144730 1.878188 
1 1 1   -8    6   25 o   57.698   0.8691  3352.65   94.607  3303.82  162.997  3377.46  116.179   57.346   1.4212   58.049   1.0007 -0.7032509 1.738139 
1 1 1   -8    6   26 o   6.1545   0.9885   39.645   11.439   38.589   19.545   40.195   14.107   6.0814   1.5893   6.2275   1.1758 -0.1460714 1.976942 
1 1 1   -8    6   27 o   11.911   0.6465  146.280   14.289  131.017   24.759  153.902   17.497   11.426   1.0834   12.397   0.7057 -0.9702263 1.292980 
1 1 1   -8    6   28 o   16.078   0.4718  258.807   15.166  252.524   21.150  265.457   21.760   15.877   0.6660   16.279   0.6684 -0.4014206 0.9435612 
1 1 1   -8    6   29 o   10.913   0.5379  119.402   11.685  104.621   16.268  135.159   16.796   10.214   0.7963   11.612   0.7232 -1.398244 1.075701 
1 1 1   -8    6   30 o   42.805   0.5883  1839.41   50.350  1790.12   71.273  1888.51   71.137   42.230   0.8439   43.380   0.8199 -1.149551 1.176609 
1 1 1   -8    6   31 o   27.903   0.4922  781.339   27.448  747.099   38.879  815.363   38.756   27.291   0.7123   28.514   0.6796 -1.223532 0.9844934 
1 1 1   -8    6   32 o   37.400   0.5506  1404.49   41.176  1437.10   58.354  1372.15   58.111   37.833   0.7712   36.966   0.7860 0.8677330 1.101163 
1 1 1   -8    6   33 o   14.353   0.5083  207.037   14.546  226.863   20.662  187.556   20.481   15.038   0.6870   13.669   0.7492 1.368865 1.016513 
1 1 1   -8    6   34 o   42.276   0.5905  1797.66   49.925  1802.44   70.772  1792.93   70.437   42.332   0.8359   42.220   0.8342 0.1113777 1.180930 
1 1 1   -8    6   35 o   20.791   0.4800  433.778   19.960  436.524   28.444  431.115   28.014   20.856   0.6819   20.727   0.6758 0.1289539 0.9600813 
1 1 1   -8    6   36 f   16.874   0.4963  286.378   16.733  273.105   23.758  299.444   23.571   16.483   0.7207   17.264   0.6826 -0.7811432 0.9926462 
1 1 1   -8    6   37 o   37.597   0.5625  1423.22   42.286  1387.03   59.800  1459.42   59.803   37.116   0.8056   38.079   0.7853 -0.9627609 1.124979 
1 1 1   -8    6   38 o   30.160   0.5169  915.069   31.175  909.159   44.265  920.884   43.912   30.062   0.7362   30.258   0.7256 -0.1958046 1.033709 
1 1 1   -8    6   39 o   19.732   0.6263  386.911   22.938  409.007   41.460  377.165   27.536   20.101   1.0313   19.364   0.7110 0.7364597 1.252641 
1 1 1   -8    6   40 o   22.276   0.7052  499.360   31.418   0.0000   0.0000  499.360   31.418  ?   ?    22.276   0.7052      ?      ? 
1 1 1   -8    6   41 o   27.075   0.7230  738.277   39.152   0.0000   0.0000  738.277   39.152  ?   ?    27.075   0.7230      ?      ? 
1 1 1   -8    6   42 o   16.297   0.7046  271.443   22.800  239.478   32.712  301.646   31.797   15.340   1.0662   17.254   0.9214 -1.914392 1.409209 
1 1 1   -8    6   43 o   16.617   1.0079  280.951   33.495  280.951   33.495   0.0000   0.0000   16.617   1.0079  ?   ?       ?      ? 
1 1 1   -8    6   44 o   7.0940   1.5600   54.619   21.531   54.619   21.531   0.0000   0.0000   7.0940   1.5600  ?   ?       ?      ? 
1 1 1   -8    6   45 o   13.998   0.8194  223.656   19.496  251.372   23.234  157.710   35.839   15.751   0.7375   12.244   1.4635 3.507092 1.638876 
1 1 1   -8    6   46 o   9.0631   0.9029   89.376   15.030   77.762   24.694   96.210   18.942   8.4456   1.5177   9.6805   0.9784 -1.234915 1.805753 
1 1 1   -8    6   47 o   13.053   0.7237  185.248   17.590  146.294   28.863  208.265   22.186   11.814   1.2216   14.293   0.7761 -2.479301 1.447320 
1 1 1   -8    6   48 o   7.2804   0.9832   56.720   13.542   61.533   22.518   53.993   16.950   7.3971   1.5706   7.1637   1.1830 0.2334924 1.966308 
1 1 1   -8    6   49 o   3.5182   1.0379   5.7620   11.895   2.5711   19.792   7.5664   14.883   3.5758   1.5367   3.4607   1.3957 0.1150837 2.075882 
1 1 1   -8    6   50 o   8.3487   0.8591   74.685   13.835   78.975   22.983   72.246   17.326   8.4530   1.3594   8.2445   1.0508 0.2085257 1.718211 
1 1 1   -8    6   51 o   6.0072   0.9630   49.145   11.546   18.857   21.517   61.391   13.682   4.3736   1.7052   7.6407   0.8954 -3.267027 1.925963 
1 1 1   -8    6   52 o   3.7452   1.1158   6.8677   11.330   20.667   26.616   3.8135   12.522   4.5346   1.8525   2.9558   1.2442 1.578789 2.231542 
1 1 1   -8    6   53 o   7.8289   1.0211   71.884   12.798   76.560   27.471   70.587   14.463   7.5468   1.8373   8.1109   0.8916 -0.5641532 2.042178 
1 1 1   -8    7    1 o   24.378   0.4721  595.807   22.975  552.221   32.377  640.015   32.607   23.478   0.6895   25.279   0.6450 -1.800365 0.9441445 
1 1 1   -8    7    2 o   23.199   0.4580  539.084   21.250  542.261   29.992  535.881   30.112   23.268   0.6445   23.131   0.6509 0.1376514 0.9160076 
1 1 1   -8    7    3 o   16.703   0.4290  279.407   14.318  263.789   20.113  295.455   20.387   16.230   0.6196   17.177   0.5934 -0.9475746 0.8579766 
1 1 1   -8    7    4 o   4.8127   0.5988   23.982   5.5404   18.350   7.8519   29.567   7.8187   4.1932   0.9573   5.4322   0.7197 -1.238956 1.197660 
1 1 1   -8    7    5 o   36.279   0.5244  1318.97   38.052  1310.18   53.673  1327.85   53.955   36.158   0.7422   36.401   0.7411 -0.2431946 1.048867 
1 1 1   -8    7    6 o   12.589   0.3980  158.625   10.018  155.115   14.056  162.249   14.282   12.447   0.5646   12.730   0.5610 -0.2831049 0.7959212 
1 1 1   -8    7    7 o   19.148   0.4068  367.097   15.575  368.518   21.847  365.629   22.210   19.186   0.5694   19.110   0.5811 0.7580757E-01 0.8135569 
1 1 1   -8    7    8 o   38.876   0.5314  1514.00   41.315  1480.16   58.075  1548.67   58.787   38.435   0.7555   39.316   0.7476 -0.8802605 1.062881 
1 1 1   -8    7    9 o   33.396   0.4856  1116.78   32.427  1078.63   45.507  1156.14   46.220   32.816   0.6934   33.976   0.6802 -1.159698 0.9712901 
1 1 1   -8    7   10 o   5.6807   0.4907   32.488   5.4763   25.029   7.5996   40.546   7.8984   4.9980   0.7603   6.3634   0.6206 -1.365367 0.9814073 
1 1 1   -8    7   11 o   47.418   0.5995  2253.28   56.849  2222.41   80.049  2284.69   80.748   47.091   0.8499   47.746   0.8456 -0.6558342 1.198930 
1 1 1   -8    7   12 o   44.585   0.5753  1991.04   51.296  1978.94   72.277  2003.33   72.813   44.449   0.8130   44.722   0.8141 -0.2729568 1.150535 
1 1 1   -8    7   13 f   51.610   0.6379  2668.03   65.846  2661.74   92.884  2674.39   93.359   51.549   0.9009   51.671   0.9034 -0.1221504 1.275850 
1 1 1   -8    7   14 o   35.148   0.4966  1236.44   34.905  1228.49   49.202  1244.50   49.527   35.034   0.7022   35.262   0.7023 -0.2275391 0.9931178 
1 1 1   -8    7   15 f   27.184   0.4419  739.756   24.014  757.424   33.781  721.704   34.145   27.513   0.6139   26.855   0.6357 0.6572075 0.8837621 
1 1 1   -8    7   16 o   58.819   0.8669  3462.39   96.209  3483.76  166.659  3451.71  117.825   58.933   1.4140   58.706   1.0035 0.2269707 1.733892 
1 1 1   -8    7   17 o   40.377   0.6744  1643.09   51.138  1601.35   88.682  1663.89   62.593   39.981   1.1091   40.773   0.7676 -0.7923660 1.348764 
1 1 1   -8    7   18 o   51.861   0.8120  2734.28   78.692  2582.02  136.622  2809.88   96.264   50.746   1.3461   52.976   0.9086 -2.229919 1.624048 
1 1 1   -8    7   19 o   19.517   0.5042  376.881   18.766  367.300   23.127  395.350   32.109   19.160   0.6035   19.874   0.8078 -0.7141209 1.008359 
1 1 1   -8    7   20 o   37.962   0.6549  1460.69   46.814  1497.20   57.637  1389.91   80.250   38.677   0.7451   37.247   1.0773 1.429405 1.309839 
1 1 1   -8    7   21 o   74.040   1.0544  5507.89  147.389  5517.67  180.858  5488.57  254.322   74.185   1.2190   73.895   1.7208 0.2903748 2.108828 
1 1 1   -8    7   22 o   32.194   0.7010  1037.35   45.134  1037.35   45.134   0.0000   0.0000   32.194   0.7010  ?   ?       ?      ? 
1 1 1   -8    7   23 o   16.407   0.5595  272.871   17.143  279.193   20.934  260.001   29.869   16.703   0.6267   16.111   0.9270 0.5917301 1.118923 
1 1 1   -8    7   24 o   56.830   0.8844  3285.65   93.853  3370.90  114.693  3112.86  163.281   57.998   0.9888   55.662   1.4667 2.335224 1.768876 
1 1 1   -8    7   25 o   33.224   0.6266  1118.75   39.176  1067.71   67.298  1144.91   48.181   32.633   1.0311   33.816   0.7124 -1.182194 1.253296 
1 1 1   -8    7   26 o   49.835   0.7849  2504.44   73.775  2452.26  127.001  2531.02   90.635   49.414   1.2851   50.256   0.9017 -0.8420944 1.569880 
1 1 1   -8    7   27 o   27.561   0.5887  767.477   30.617  742.961   52.499  780.113   37.690   27.214   0.9646   27.909   0.6752 -0.6949425 1.177426 
1 1 1   -8    7   28 o   19.618   0.5681  391.268   20.981  369.593   35.905  402.508   25.855   19.191   0.9355   20.046   0.6449 -0.8548183 1.136211 
1 1 1   -8    7   29 o   23.446   0.4676  550.920   21.921  555.800   30.781  545.898   31.225   23.552   0.6535   23.340   0.6689 0.2118626 0.9351408 
1 1 1   -8    7   30 o   17.434   0.4755  304.760   16.578  301.691   23.565  307.767   23.325   17.347   0.6792   17.521   0.6656 -0.1747208 0.9510057 
1 1 1   -8    7   31 o   7.5936   0.6884   58.097   10.436   61.634   14.697   54.499   14.822   7.8287   0.9387   7.3585   1.0071 0.4701815 1.376742 
1 1 1   -8    7   32 o   25.561   0.4828  655.351   24.681  659.181   34.937  651.534   34.872   25.635   0.6814   25.486   0.6841 0.1494465 0.9656068 
1 1 1   -8    7   33 o   39.578   0.5676  1573.90   44.929  1569.27   63.720  1578.48   63.361   39.519   0.8062   39.636   0.7993 -0.1174622 1.135249 
1 1 1   -8    7   34 o   31.982   0.5173  1027.53   33.086  1044.21   46.798  1010.85   46.785   32.243   0.7257   31.722   0.7374 0.5215015 1.034625 
1 1 1   -8    7   35 o   7.3091   0.7879   56.593   10.725   75.113   15.077   37.622   15.259   8.6399   0.8725   5.9782   1.3122 2.661689 1.575822 
1 1 1   -8    7   36 o   11.702   0.6672  138.379   14.886  137.420   25.131  138.897   18.477   11.654   1.0782   11.749   0.7863 -0.9442616E-01 1.334460 
1 1 1   -8    7   37 o   12.001   0.6470  137.948   15.055  176.928   25.398  116.832   18.694   13.236   0.9594   10.765   0.8682 2.470715 1.293977 
1 1 1   -8    7   38 o   20.333   0.5750  408.653   22.358  442.914   38.270  390.902   27.547   20.948   0.9135   19.717   0.6986 1.230474 1.149945 
1 1 1   -8    7   39 o   7.2771   1.1138   53.725   16.211   0.0000   0.0000   53.725   16.211  ?   ?    7.2771   1.1138      ?      ? 
1 1 1   -8    7   40 o   23.094   0.7008  536.746   32.369   0.0000   0.0000  536.746   32.369  ?   ?    23.094   0.7008      ?      ? 
1 1 1   -8    7   41 o   18.799   0.9578  357.956   36.010   0.0000   0.0000  357.956   36.010  ?   ?    18.799   0.9578      ?      ? 
1 1 1   -8    7   42 o   9.0874   0.7817   82.014   13.977   72.734   17.909   96.471   22.354   8.4538   1.0592   9.7209   1.1498 -1.267101 1.563318 
1 1 1   -8    7   43 o   10.648   0.7715  118.806   15.661  127.426   19.849  104.593   25.488   11.211   0.8853   10.085   1.2637 1.125468 1.542914 
1 1 1   -8    7   44 o   11.927   0.7762  137.603   17.308  124.079   20.640  169.641   31.768   11.037   0.9351   12.817   1.2393 -1.779963 1.552491 
1 1 1   -8    7   45 o   22.107   0.6399  479.538   26.493  446.853   31.795  553.766   47.915   20.989   0.7574   23.226   1.0315 -2.236521 1.279727 
1 1 1   -8    7   46 o   21.834   0.6169  488.453   25.740  483.604   43.141  491.133   32.075   21.678   0.9951   21.990   0.7293 -0.3125629 1.233703 
1 1 1   -8    7   47 o   13.323   0.6936  186.569   17.582  171.046   29.071  195.523   22.077   12.808   1.1349   13.838   0.7977 -1.029975 1.387210 
1 1 1   -8    7   48 o   5.4122   1.1423   31.660   13.020   40.003   21.274   26.664   16.463   5.9082   1.7055   4.9162   1.5201 0.9920239 2.284554 
1 1 1   -8    7   49 o   3.0637   0.9639  -2.8349   11.473  -3.4485   19.102  -2.4886   14.350   3.2598   1.4516   2.8675   1.2685 0.3923097 1.927735 
1 1 1   -8    7   50 o   10.905   0.7161  130.371   13.594  116.031   25.829  135.865   15.988   10.314   1.2521   11.497   0.6953 -1.182092 1.432206 
1 1 1   -8    7   51 o   3.2888   1.0472  -4.8422   11.187   12.187   26.001  -8.7110   12.393   4.2247   1.7864   2.3530   1.0933 1.871651 2.094435 
1 1 1   -8    7   52 o   11.338   0.7644  129.831   14.519  161.575   31.601  121.337   16.346   11.905   1.3273   10.771   0.7588 1.133073 1.528843 
1 1 1   -8    8    1 o   40.421   0.5804  1638.12   46.918  1648.46   66.121  1627.64   66.586   40.550   0.8153   40.292   0.8263 0.2582703 1.160805 
1 1 1   -8    8    2 o   33.914   0.5246  1152.54   35.584  1148.16   50.198  1156.96   50.451   33.849   0.7415   33.979   0.7424 -0.1294250 1.049257 
1 1 1   -8    8    3 o   29.867   0.4919  893.846   29.378  909.102   41.351  878.297   41.746   30.125   0.6863   29.609   0.7050 0.5162182 0.9838760 
1 1 1   -8    8    4 o   10.635   0.4284  113.306   9.1007  106.643   12.832  120.049   12.909   10.320   0.6217   10.950   0.5895 -0.6302280 0.8567539 
1 1 1   -8    8    5 o   57.295   0.7059  3294.08   80.881  3257.13  114.161  3331.33  114.606   56.971   1.0019   57.618   0.9945 -0.6468010 1.411713 
1 1 1   -8    8    6 o   11.000   0.4055  121.121   8.9209  120.637   12.540  121.617   12.694   10.977   0.5712   11.022   0.5759 -0.4440117E-01 0.8110679 
1 1 1   -8    8    7 o   17.150   0.3991  294.226   13.670  273.745   19.067  315.888   19.610   16.536   0.5765   17.764   0.5519 -1.228153 0.7981435 
1 1 1   -8    8    8 o   28.070   0.4520  789.270   25.363  800.776   35.521  777.304   36.226   28.279   0.6281   27.860   0.6501 0.4188747 0.9039474 
1 1 1   -8    8    9 o   43.031   0.5655  1855.29   48.661  1806.84   68.386  1904.97   69.257   42.462   0.8053   43.601   0.7942 -1.138992 1.131038 
1 1 1   -8    8   10 o   58.076   0.7005  3382.21   81.360  3363.70  114.633  3400.99  115.493   57.916   0.9896   58.236   0.9916 -0.3197670 1.400955 
1 1 1   -8    8   11 o   42.083   0.5532  1773.28   46.554  1725.01   65.413  1822.83   66.269   41.502   0.7881   42.664   0.7766 -1.161331 1.106448 
1 1 1   -8    8   12 o   21.890   0.4105  480.968   17.914  518.584   25.111  441.983   25.564   22.765   0.5515   21.015   0.6082 1.749910 0.8210393 
1 1 1   -8    8   13 o   75.170   0.8662  5665.82  130.220  5634.95  183.857  5696.90  184.463   74.964   1.2263   75.376   1.2236 -0.4113770 1.732354 
1 1 1   -8    8   14 o   27.674   0.4433  766.260   24.532  742.767   34.484  790.330   34.906   27.244   0.6329   28.104   0.6210 -0.8591251 0.8866748 
1 1 1   -8    8   15 o   54.322   0.8186  2966.41   83.810  2929.16  144.795  2985.17  102.777   54.046   1.3396   54.599   0.9412 -0.5530319 1.637153 
1 1 1   -8    8   16 o   5.7657   0.6619   34.438   7.2053   31.153   11.394   36.626   9.3012   5.4820   1.0777   6.0494   0.7688 -0.5673499 1.323767 
1 1 1   -8    8   17 o  109.219   1.5147 12098.45  310.530 11746.75  538.159 12274.00  380.211  107.890   2.4940  110.548   1.7197 -2.657997 3.029424 
1 1 1   -8    8   18 o   80.517   1.1427  6535.94  172.922  6420.53  299.968  6593.38  211.625   79.932   1.8764   81.103   1.3047 -1.171570 2.285399 
1 1 1   -8    8   19 o   31.071   0.5717  955.520   33.861  931.574   41.710  1001.80   57.988   30.511   0.6835   31.631   0.9166 -1.120251 1.143419 
1 1 1   -8    8   20 o   32.310   0.5873  1033.91   36.211  1008.66   44.667  1082.34   61.849   31.746   0.7035   32.874   0.9407 -1.128311 1.174649 
1 1 1   -8    8   21 o   39.599   0.6545  1553.35   49.376  1515.86   60.791  1626.03   84.641   38.913   0.7811   40.285   1.0505 -1.372025 1.309093 
1 1 1   -8    8   22 o   22.529   0.5554  509.168   23.365  511.072   28.384  505.164   41.154   22.599   0.6280   22.459   0.9162 0.1400490 1.110769 
1 1 1   -8    8   23 o   10.427   0.6610  114.454   12.601  124.343   15.414   94.528   21.879   11.145   0.6915   9.7093   1.1267 1.435903 1.321980 
1 1 1   -8    8   24 o   46.814   0.7622  2207.14   66.835  2225.58   81.518  2169.33  116.735   47.136   0.8647   46.492   1.2554 0.6434097 1.524409 
1 1 1   -8    8   25 o   78.182   1.1024  6093.11  162.869  5978.34  199.066  6325.50  283.260   77.155   1.2900   79.209   1.7881 -2.053764 2.204843 
1 1 1   -8    8   26 o   54.616   0.8322  2996.31   85.888  2990.08  147.972  2999.48  105.474   54.538   1.3566   54.694   0.9642 -0.1568909 1.664356 
1 1 1   -8    8   27 o   39.571   0.6767  1569.07   50.762  1578.66   87.080  1564.13   62.474   39.641   1.0984   39.502   0.7908 0.1389694 1.353423 
1 1 1   -8    8   28 o   36.563   0.6587  1353.32   45.393  1306.88   77.942  1377.16   55.840   36.061   1.0807   37.065   0.7533 -1.004227 1.317314 
1 1 1   -8    8   29 o   15.150   0.4719  229.620   14.275  211.382   19.763  249.519   20.643   14.522   0.6805   15.779   0.6541 -1.257109 0.9438804 
1 1 1   -8    8   30 o   22.329   0.4689  499.847   20.936  501.898   29.846  497.860   29.376   22.374   0.6670   22.284   0.6591 0.8949280E-01 0.9377187 
1 1 1   -8    8   31 o   45.282   0.6107  2060.89   55.298  2034.57   78.348  2087.02   78.060   44.992   0.8707   45.572   0.8565 -0.5799294 1.221316 
1 1 1   -8    8   32 o   8.7289   0.6283   76.733   10.942   82.690   15.444   70.730   15.505   9.0716   0.8512   8.3863   0.9244 0.6852646 1.256626 
1 1 1   -8    8   33 o   23.666   0.5807  566.065   26.083  553.588   44.301  572.686   32.269   23.445   0.9448   23.887   0.6754 -0.4423141 1.161397 
1 1 1   -8    8   34 o   36.937   0.6714  1385.58   46.880  1338.22   80.007  1410.35   57.852   36.408   1.0987   37.466   0.7720 -1.058136 1.342871 
1 1 1   -8    8   35 o   38.014   0.6830  1469.76   49.081  1419.16   83.724  1496.25   60.583   37.457   1.1176   38.572   0.7853 -1.115211 1.365942 
1 1 1   -8    8   36 o   14.031   0.6146  201.064   16.455  189.106   27.331  207.863   20.608   13.682   0.9988   14.380   0.7166 -0.6978388 1.229279 
1 1 1   -8    8   37 o   25.767   0.5908  663.218   29.072  688.396   49.438  649.908   35.944   26.110   0.9467   25.424   0.7069 0.6856594 1.181536 
1 1 1   -8    8   38 o   32.653   0.6616  1066.69   40.348  1105.17   71.731  1048.88   48.800   33.024   1.0861   32.282   0.7558 0.7417984 1.323185 
1 1 1   -8    8   39 o   9.0059   0.9318   86.597   14.322   78.230   27.016   89.868   16.890   8.5773   1.6345   9.4346   0.8951 -0.8572645 1.863582 
1 1 1   -8    8   40 o   9.0076   0.8569   75.580   14.414  103.544   26.883   64.297   17.076   10.057   1.3365   7.9580   1.0729 2.099167 1.713897 
1 1 1   -8    8   41 o   13.312   0.6623  181.152   16.992  185.986   21.518  173.143   27.697   13.574   0.7926   13.049   1.0613 0.5250740 1.324574 
1 1 1   -8    8   42 o   18.090   0.6105  331.855   21.265  333.657   26.736  328.752   35.084   18.187   0.7351   17.993   0.9749 0.1935081 1.220966 
1 1 1   -8    8   43 o   10.450   0.8012  119.199   15.450  137.668   19.534   88.341   25.249   11.658   0.8378   9.2420   1.3660 2.416301 1.602428 
1 1 1   -8    8   44 o   8.4675   1.0466   77.048   15.572   77.938   18.500   74.885   28.840   8.7179   1.0610   8.2171   1.8043 0.5007896 2.093138 
1 1 1   -8    8   45 o   4.2326   1.1776   9.5449   13.307   4.4535   15.554   23.447   25.702   3.3985   1.4052   5.0667   1.8902 -1.668167 2.355298 
1 1 1   -8    8   46 o   15.862   0.7070  264.799   20.440  273.568   24.600  245.242   36.735   16.398   0.7501   15.325   1.1986 1.073636 1.413903 
1 1 1   -8    8   47 o   18.307   0.6205  344.862   21.697  340.996   36.387  346.995   27.027   18.155   1.0021   18.458   0.7321 -0.3034134 1.241076 
1 1 1   -8    8   48 o   7.1109   0.9841   51.543   13.474   79.237   22.221   35.442   16.943   8.6161   1.2895   5.6057   1.4869 3.010351 1.968170 
1 1 1   -8    8   49 o   6.6672   0.9875   56.398   11.702   34.697   22.110   64.842   13.792   5.4358   1.7715   7.8986   0.8731 -2.462786 1.974990 
1 1 1   -8    8   50 f   3.7137   1.0387   9.9447   10.609   16.864   19.487   7.0305   12.647   4.2144   1.6284   3.2130   1.2898 1.001436 2.077327 
1 1 1   -8    8   51 o   4.5796   1.1832   16.876   11.264   41.760   27.361   11.797   12.361   5.6579   1.9707   3.5013   1.3099 2.156648 2.366307 
1 1 1   -8    8   52 o   5.3883   1.0982   38.869   11.867   24.137   27.558   42.223   13.149   4.6582   1.8919   6.1183   1.1157 -1.460175 2.196381 
1 1 1   -8    9    1 o   28.188   0.4923  795.907   27.746  770.541   39.118  821.591   39.362   27.735   0.7052   28.641   0.6872 -0.9052429 0.9846343 
1 1 1   -8    9    2 o   15.845   0.4345  251.426   13.767  245.462   19.471  257.389   19.469   15.657   0.6218   16.033   0.6071 -0.3763714 0.8690476 
1 1 1   -8    9    3 f   29.688   0.4884  883.160   28.955  821.145   40.703  946.693   41.198   28.631   0.7108   30.745   0.6700 -2.113865 0.9767995 
1 1 1   -8    9    4 o   46.061   0.6121  2126.98   56.390  2123.53   79.553  2130.46   79.943   46.024   0.8643   46.099   0.8671 -0.7463837E-01 1.224243 
1 1 1   -8    9    5 o   27.983   0.4651  784.258   26.026  790.194   36.611  778.195   37.004   28.090   0.6517   27.875   0.6637 0.2148323 0.9301677 
1 1 1   -8    9    6 o   9.2360   0.4235   85.520   7.8132   89.560   10.967   81.355   11.134   9.4582   0.5797   9.0139   0.6176 0.4443464 0.8470855 
1 1 1   -8    9    7 o   28.799   0.4613  830.448   26.567  823.958   37.251  837.167   37.899   28.685   0.6493   28.913   0.6554 -0.2286339 0.9225789 
1 1 1   -8    9    8 o   19.297   0.4027  372.412   15.535  355.724   21.637  390.165   22.318   18.851   0.5739   19.743   0.5652 -0.8917885 0.8054869 
1 1 1   -8    9    9 o   34.250   0.4937  1174.19   33.814  1150.38   47.340  1198.98   48.315   33.896   0.6983   34.605   0.6981 -0.7086525 0.9874130 
1 1 1   -8    9   10 o   25.802   0.4303  665.770   22.175  617.680   30.910  716.762   31.829   24.843   0.6221   26.762   0.5947 -1.919415 0.8606215 
1 1 1   -8    9   11 o   41.038   0.5458  1685.96   44.792  1680.60   62.868  1691.49   63.833   40.972   0.7672   41.104   0.7765 -0.1319084 1.091581 
1 1 1   -8    9   12 o   47.124   0.5993  2223.60   56.482  2234.07   79.465  2212.91   80.296   47.236   0.8411   47.011   0.8540 0.2252312 1.198692 
1 1 1   -8    9   13 o   20.783   0.4036  432.086   16.775  426.529   23.466  437.892   23.989   20.647   0.5683   20.920   0.5733 -0.2731152 0.8072540 
1 1 1   -8    9   14 o   32.768   0.4813  1075.21   31.522  1109.47   44.317  1040.12   44.845   33.297   0.6655   32.239   0.6955 1.058533 0.9626045 
1 1 1   -8    9   15 o   71.634   1.0149  5125.99  137.452  5210.92  237.703  5083.32  168.475   72.043   1.6497   71.224   1.1827 0.8187408 2.029871 
1 1 1   -8    9   16 o   45.308   0.7275  2074.79   61.888  2001.01  107.063  2111.81   75.843   44.685   1.1980   45.931   0.8256 -1.246029 1.454909 
1 1 1   -8    9   17 f   23.387   0.5438  563.787   23.617  501.751   40.803  595.038   28.961   22.387   0.9113   24.387   0.5938 -2.000626 1.087696 
1 1 1   -8    9   18 o   55.066   0.9560  3040.16  105.278  3060.26  149.804  3020.54  147.983   55.245   1.3558   54.887   1.3481 0.3588867 1.911942 
1 1 1   -8    9   19 o   23.941   0.5221  567.517   23.899  553.302   29.542  594.440   40.656   23.515   0.6282   24.367   0.8342 -0.8524132 1.044286 
1 1 1   -8    9   20 o   61.682   0.9015  3807.28  105.221  3790.15  129.205  3841.02  181.308   61.505   1.0504   61.860   1.4655 -0.3549385 1.803022 
1 1 1   -8    9   21 o   20.825   0.5493  450.166   21.385  484.906   26.563  386.167   36.054   22.014   0.6033   19.637   0.9180 2.376881 1.098529 
1 1 1   -8    9   22 o   85.977   0.9849  7421.65  169.353  7378.10  239.591  7465.14  239.411   85.724   1.3975   86.230   1.3882 -0.5064240 1.969773 
1 1 1   -8    9   23 o   38.939   0.6831  1531.34   49.748  1553.93   60.698  1485.10   86.830   39.394   0.7704   38.483   1.1282 0.9111786 1.366109 
1 1 1   -8    9   24 o   73.768   1.0408  5379.72  145.517  5194.70  177.797  5755.12  253.254   71.938   1.2358   75.599   1.6750 -3.661331 2.081510 
1 1 1   -8    9   25 o   61.065   0.8983  3692.69  103.738  3589.50  126.617  3903.39  180.931   59.824   1.0582   62.305   1.4520 -2.480297 1.796699 
1 1 1   -8    9   26 o   43.209   0.7085  1869.76   57.991  1885.31   99.682  1861.81   71.298   43.320   1.1505   43.097   0.8272 0.2228622 1.417008 
1 1 1   -8    9   27 o   25.382   0.5658  645.511   27.316  647.178   46.489  644.632   33.759   25.397   0.9153   25.367   0.6654 0.2989769E-01 1.131575 
1 1 1   -8    9   28 o   18.502   0.5608  343.729   19.677  342.032   33.639  344.611   24.261   18.459   0.9112   18.545   0.6541 -0.8675957E-01 1.121675 
1 1 1   -8    9   29 o   34.608   0.6368  1202.13   41.754  1206.30   71.652  1199.99   51.379   34.629   1.0346   34.588   0.7427 0.4096985E-01 1.273581 
1 1 1   -8    9   30 o   23.627   0.5893  579.059   25.948  507.360   44.289  616.533   32.019   22.456   0.9861   24.798   0.6456 -2.341614 1.178666 
1 1 1   -8    9   31 o   26.726   0.5889  720.827   29.831  707.294   50.855  727.927   36.834   26.514   0.9590   26.938   0.6837 -0.4243050 1.177769 
1 1 1   -8    9   32 o   15.116   0.5968  233.905   16.943  216.872   28.969  242.761   20.889   14.676   0.9870   15.556   0.6714 -0.8801842 1.193698 
1 1 1   -8    9   33 o   42.118   0.7137  1786.07   56.962  1798.73   97.747  1779.56   70.094   42.174   1.1589   42.062   0.8332 0.1115036 1.427312 
1 1 1   -8    9   34 o   9.6392   0.6913   91.322   12.960  103.215   21.449   84.484   16.264   10.115   1.0602   9.1634   0.8875 0.9517612 1.382639 
1 1 1   -8    9   35 o   19.977   0.4796  400.987   19.158  411.587   27.123  390.433   27.064   20.242   0.6700   19.713   0.6865 0.5292320 0.9592153 
1 1 1   -8    9   36 o   11.883   0.5552  142.087   13.191  147.997   18.829  136.391   18.485   12.127   0.7763   11.640   0.7940 0.4869204 1.110500 
1 1 1   -8    9   37 o   18.103   0.4966  329.806   17.962  312.449   25.445  347.046   25.359   17.625   0.7218   18.581   0.6824 -0.9558640 0.9932945 
1 1 1   -8    9   38 o   12.073   0.7785  159.795   16.381  121.828   29.916  176.054   19.577   10.920   1.3698   13.227   0.7400 -2.306910 1.556927 
1 1 1   -8    9   39 o   8.6731   0.8546   74.021   13.897   84.079   25.002   69.524   16.717   9.0612   1.3796   8.2850   1.0089 0.7761841 1.709114 
1 1 1   -8    9   40 o   26.727   0.6657  740.865   32.475  677.418   58.203  769.545   39.132   25.807   1.1276   27.648   0.7077 -1.840387 1.331323 
1 1 1   -8    9   41 o   15.491   0.6164  237.898   18.598  222.544   23.440  263.984   30.554   14.846   0.7894   16.136   0.9468 -1.289464 1.232709 
1 1 1   -8    9   42 o   9.3336   0.7843   85.423   14.333   71.722   18.167  108.013   23.328   8.3859   1.0832   10.281   1.1345 -1.895504 1.568534 
1 1 1   -8    9   43 o   14.827   0.5532  222.423   16.403  227.206   23.333  217.750   23.064   14.986   0.7785   14.669   0.7862 0.3168278 1.106404 
1 1 1   -8    9   44 o   11.718   0.8355  145.190   17.539  149.861   20.863  133.936   32.384   12.136   0.8596   11.300   1.4329 0.8352098 1.670940 
1 1 1   -8    9   45 o   14.358   0.7570  218.871   19.535  228.191   23.353  197.151   35.652   14.984   0.7793   13.733   1.2981 1.251002 1.514010 
1 1 1   -8    9   46 o   15.214   0.7011  230.008   19.823  216.122   23.671  262.610   36.270   14.549   0.8135   15.879   1.1421 -1.330389 1.402178 
1 1 1   -8    9   47 o   10.733   0.7601  121.888   15.573  112.908   25.621  127.150   19.612   10.344   1.2385   11.121   0.8817 -0.7776213 1.520254 
1 1 1   -8    9   48 o   8.9296   0.8372   84.609   14.393   84.023   23.668   84.953   18.131   8.8345   1.3395   9.0248   1.0045 -0.1902952 1.674333 
1 1 1   -8    9   49 o   4.8789   1.0537   28.445   12.408   9.1659   20.885   38.963   15.426   3.9021   1.6221   5.8557   1.3454 -1.953564 2.107467 
1 1 1   -8    9   50 o   4.9854   0.8887   31.923   10.804  -0.4464   19.466   46.334   12.988   3.3570   1.4815   6.6139   0.9819 -3.256881 1.777384 
1 1 1   -8    9   51 o   7.6582   1.0937   76.014   12.949   59.365   29.268   80.066   14.439   6.5893   2.0250   8.7270   0.8273 -2.137717 2.187432 
1 1 1   -8    9   52 o   8.1679   1.0830   77.968   15.829   90.109   29.387   73.007   18.787   8.2623   1.8269   8.0736   1.1635 0.1886988 2.165920 
1 1 1   -8   10    1 o   16.380   0.4432  268.657   14.519  267.046   20.611  270.245   20.457   16.331   0.6310   16.429   0.6226 -0.9781456E-01 0.8864884 
1 1 1   -8   10    2 f   23.825   0.4606  568.808   21.927  593.376   30.930  543.987   31.089   24.343   0.6353   23.306   0.6670 1.036667 0.9211171 
1 1 1   -8   10    3 o   15.777   0.4267  249.189   13.462  243.565   18.970  254.896   19.108   15.597   0.6081   15.956   0.5988 -0.3589449 0.8534207 
1 1 1   -8   10    4 o   43.350   0.5882  1883.38   50.989  1834.04   71.902  1933.29   72.318   42.778   0.8404   43.922   0.8233 -1.144199 1.176459 
1 1 1   -8   10    5 o   38.234   0.5438  1464.26   41.575  1426.66   58.474  1502.70   59.125   37.737   0.7747   38.731   0.7633 -0.9937248 1.087579 
1 1 1   -8   10    6 o   30.638   0.4791  939.898   29.354  941.330   41.259  938.431   41.771   30.662   0.6728   30.614   0.6822 0.4778481E-01 0.9581637 
1 1 1   -8   10    7 o   36.306   0.5172  1319.82   37.551  1316.94   52.671  1322.80   53.550   36.266   0.7262   36.346   0.7367 -0.7981873E-01 1.034415 
1 1 1   -8   10    8 o   30.045   0.4650  903.496   27.933  899.986   39.037  907.179   39.986   29.986   0.6509   30.105   0.6641 -0.1190128 0.9299139 
1 1 1   -8   10    9 o   48.099   0.6091  2316.44   58.584  2268.55   82.229  2365.81   83.487   47.594   0.8639   48.604   0.8588 -1.009979 1.218146 
1 1 1   -8   10   10 o   27.020   0.4424  730.855   23.895  737.992   33.310  723.288   34.298   27.157   0.6133   26.884   0.6379 0.2726498 0.8848853 
1 1 1   -8   10   11 o   71.571   0.8320  5134.76  119.094  5136.84  167.819  5132.65  169.036   71.586   1.1721   71.556   1.1812 0.3053284E-01 1.664048 
1 1 1   -8   10   12 o   85.784   0.9741  7381.89  167.108  7269.48  235.783  7495.34  236.874   85.126   1.3849   86.441   1.3701 -1.315186 1.948146 
1 1 1   -8   10   13 o   32.875   0.4808  1081.29   31.607  1064.20   44.332  1098.95   45.076   32.611   0.6797   33.139   0.6801 -0.5280495 0.9615384 
1 1 1   -8   10   14 o   70.121   1.0006  4930.94  132.513  4932.49  228.717  4930.16  162.581   70.095   1.6315   70.146   1.1589 -0.5090332E-01 2.001173 
1 1 1   -8   10   15 o   22.105   0.5054  483.468   21.243  506.606   36.562  471.677   26.101   22.497   0.8126   21.712   0.6011 0.7846088 1.010734 
1 1 1   -8   10   16 o   62.279   0.9399  3971.39  109.121  3653.03  188.909  4130.81  133.679   60.336   1.5655   64.223   1.0407 -3.886013 1.879847 
1 1 1   -8   10   17 o   47.472   0.7496  2266.35   66.897  2230.68  116.078  2284.09   81.858   47.178   1.2302   47.767   0.8569 -0.5884552 1.499203 
1 1 1   -8   10   18 f   50.061   0.7672  2501.91   72.781  2482.94   89.433  2539.11  125.241   49.796   0.8980   50.326   1.2443 -0.5294342 1.534498 
1 1 1   -8   10   19 o   52.956   0.8099  2824.19   80.942  2851.88   99.488  2769.96  139.211   53.362   0.9322   52.550   1.3246 0.8126450 1.619705 
1 1 1   -8   10   20 o   20.774   0.5162  430.145   20.538  425.731   25.531  438.240   34.572   20.626   0.6189   20.922   0.8262 -0.2954407 1.032304 
1 1 1   -8   10   21 o   83.722   0.9619  7034.91  161.071  7031.71  227.857  7038.12  227.720   83.702   1.3611   83.741   1.3597 -0.3846741E-01 1.923891 
1 1 1   -8   10   22 o   5.7349   0.7969   33.820   8.7778   37.544   13.197   30.864   11.755   6.0205   1.1377   5.4493   1.1162 0.5712690 1.593760 
1 1 1   -8   10   23 o   68.968   1.0045  4779.31  130.315  4778.75  159.258  4780.45  226.699   69.019   1.1537   68.918   1.6447 0.1005020 2.009010 
1 1 1   -8   10   24 o   27.461   0.5895  744.513   30.325  725.079   36.684  786.459   53.894   26.911   0.6816   28.011   0.9620 -1.099337 1.178994 
1 1 1   -8   10   25 o   18.612   0.6643  348.029   24.616  355.177   33.455  339.590   36.350   18.823   0.8887   18.400   0.9878 0.4229202 1.328674 
1 1 1   -8   10   26 o   29.306   0.6928  861.281   40.579  843.037   56.103  881.295   58.763   28.982   0.9679   29.630   0.9916 -0.6476612 1.385686 
1 1 1   -8   10   27 f   26.905   0.5803  730.447   29.484  712.254   50.564  739.819   36.292   26.636   0.9492   27.173   0.6678 -0.5373039 1.160544 
1 1 1   -8   10   28 o   38.964   0.6971  1569.53   50.681  1398.89   86.729  1658.01   62.453   37.271   1.1635   40.657   0.7681 -3.385307 1.394136 
1 1 1   -8   10   29 o   27.586   0.5793  755.594   30.462  791.683   52.144  736.896   37.533   28.065   0.9290   27.107   0.6923 0.9576187 1.158580 
1 1 1   -8   10   30 o   13.125   0.6141  174.825   15.194  167.953   26.041  178.372   18.709   12.916   1.0081   13.334   0.7016 -0.4179068 1.228209 
1 1 1   -8   10   31 o   14.468   0.4973  209.954   14.366  226.537   20.547  194.097   20.092   15.028   0.6836   13.908   0.7223 1.120049 0.9945496 
1 1 1   -8   10   32 o   20.607   0.4742  426.176   19.543  423.594   27.808  428.694   27.470   20.544   0.6768   20.669   0.6645 -0.1246452 0.9484956 
1 1 1   -8   10   33 o   7.9876   0.6726   64.486   10.707   60.204   15.430   68.463   14.870   7.7281   0.9983   8.2472   0.9015 -0.5191317 1.345128 
1 1 1   -8   10   34 o   13.680   0.5137  188.135   14.037  199.351   19.899  177.025   19.804   14.088   0.7062   13.272   0.7461 0.8156652 1.027316 
1 1 1   -8   10   35 o   17.835   0.4882  319.810   17.401  306.581   24.650  332.950   24.567   17.465   0.7057   18.205   0.6747 -0.7395554 0.9763409 
1 1 1   -8   10   36 o   9.1278   0.6409   83.920   11.585  100.714   16.858   68.894   15.946   9.9971   0.8431   8.2585   0.9655 1.738615 1.281779 
1 1 1   -8   10   37 f   7.0731   0.7914   51.331   10.851   60.653   15.793   42.993   14.935   7.7428   1.0198   6.4034   1.2106 1.339427 1.582879 
1 1 1   -8   10   38 o   12.689   0.7026  155.060   16.388  182.908   30.841  144.104   19.345   13.420   1.1490   11.958   0.8088 1.462087 1.405160 
1 1 1   -8   10   39 o   15.237   0.6760  231.580   18.665  242.980   35.104  227.086   22.039   15.457   1.1355   15.016   0.7338 0.4408903 1.352011 
1 1 1   -8   10   40 o   25.627   0.6066  667.552   29.752  677.657   37.211  649.644   49.536   25.937   0.7173   25.316   0.9783 0.6207790 1.213145 
1 1 1   -8   10   41 o   15.973   0.6168  257.947   19.075  257.171   24.115  259.244   31.179   15.965   0.7553   15.981   0.9755 -0.1650143E-01 1.233694 
1 1 1   -8   10   42 o   11.504   0.7094  135.988   15.829  140.386   20.268  129.111   25.343   11.771   0.8609   11.237   1.1277 0.5346994 1.418769 
1 1 1   -8   10   43 o   18.124   0.5218  332.339   18.907  323.488   26.790  341.122   26.687   17.880   0.7492   18.367   0.7265 -0.4873085 1.043582 
1 1 1   -8   10   44 o   10.035   0.6718  103.085   13.466   99.496   19.310  106.481   18.787   9.8580   0.9794   10.212   0.9198 -0.3541918 1.343629 
1 1 1   -8   10   45 o   7.5922   1.1228   69.318   15.212   78.048   18.033   47.771   28.329   8.7001   1.0363   6.4842   1.9922 2.215933 2.245597 
1 1 1   -8   10   46 f   4.7779   1.2378   15.936   16.204   0.8196   20.765   39.478   25.914   3.6286   1.5667   5.9273   1.9169 -2.298724 2.475695 
1 1 1   -8   10   47 o   3.6623   1.0620   6.6159   12.049   10.909   19.893   4.1285   15.142   4.0199   1.6162   3.3047   1.3781 0.7151654 2.124002 
1 1 1   -8   10   48 o   7.2507   0.9638   59.266   13.184   51.964   21.067   63.967   16.902   6.7114   1.5933   7.7901   1.0849 -1.078653 1.927572 
1 1 1   -8   10   49 f   16.422   0.7711  287.791   25.128  286.054   33.513  290.022   37.978   16.431   1.0198   16.413   1.1570 0.1822472E-01 1.542246 
1 1 1   -8   10   50 o   4.5725   1.3074   19.605   18.476   21.573   27.184   17.915   25.187   4.6897   1.8880   4.4553   1.8090 0.2343407 2.614750 
1 1 1   -8   10   51 o   7.0109   1.3520   65.084   19.429   70.314   28.792   60.711   26.328   7.2443   1.9459   6.7776   1.8776 0.4667435 2.704060 
1 1 1   -8   10   52 o   11.577   0.9843  158.109   22.717  162.540   31.313  153.185   33.006   11.833   1.3231   11.321   1.4577 0.5119867 1.968598 
1 1 1   -8   11    1 o   33.976   0.5263  1156.58   35.736  1205.53   50.483  1107.41   50.594   34.698   0.7275   33.254   0.7607 1.443932 1.052564 
1 1 1   -8   11    2 o   9.1400   0.4574   83.611   8.3604   85.200   11.901   82.063   11.748   9.2257   0.6450   9.0542   0.6487 0.1714869 0.9147933 
1 1 1   -8   11    3 o   10.638   0.4388  113.246   9.3354  115.777   13.294  110.784   13.112   10.755   0.6180   10.521   0.6232 0.2345476 0.8776823 
1 1 1   -8   11    4 o   32.980   0.5048  1088.83   33.293  1070.25   46.869  1107.76   47.301   32.695   0.7167   33.264   0.7110 -0.5684204 1.009581 
1 1 1   -8   11    5 o   15.721   0.4125  247.663   12.952  259.325   18.173  235.625   18.464   16.098   0.5645   15.344   0.6017 0.7539711 0.8249951 
1 1 1   -8   11    6 o   79.587   0.9220  6355.84  146.760  6320.76  206.963  6391.32  208.143   79.366   1.3039   79.808   1.3040 -0.4417038 1.844051 
1 1 1   -8   11    7 o   12.739   0.4044  163.079   10.259  174.734   14.232  150.471   14.803   13.215   0.5385   12.262   0.6036 0.9526310 0.8088703 
1 1 1   -8   11    8 o   27.132   0.4489  737.197   24.339  750.532   33.896  723.003   34.970   27.386   0.6189   26.878   0.6505 0.5079193 0.8978583 
1 1 1   -8   11    9 o   17.975   0.3995  322.746   14.349  310.753   19.796  336.024   20.829   17.623   0.5616   18.326   0.5683 -0.7024651 0.7990156 
1 1 1   -8   11   10 o   28.878   0.4579  835.942   26.397  867.256   36.720  802.455   37.973   29.440   0.6237   28.317   0.6705 1.122662 0.9157012 
1 1 1   -8   11   11 o   66.131   0.7804  4381.60  103.215  4371.53  145.252  4391.88  146.696   66.055   1.0995   66.207   1.1079 -0.1526337 1.560835 
1 1 1   -8   11   12 o   54.130   0.6642  2934.06   71.894  2949.37  101.114  2918.41  102.243   54.273   0.9315   53.987   0.9469 0.2867317 1.328320 
1 1 1   -8   11   13 o   83.724   0.9543  7028.72  159.793  7073.77  225.475  6983.26  226.490   83.995   1.3422   83.453   1.3570 0.5415726 1.908646 
1 1 1   -8   11   14 o   89.532   1.2577  8128.16  211.497  7831.18  365.427  8277.74  259.348   88.218   2.0712   90.847   1.4274 -2.629112 2.515385 
1 1 1   -8   11   15 o   37.328   0.6320  1389.15   44.666  1412.99   77.036  1377.07   54.821   37.562   1.0254   37.095   0.7389 0.4673767 1.263945 
1 1 1   -8   11   16 o   28.651   0.5566  816.671   30.189  836.959   52.173  806.459   37.016   28.913   0.9022   28.389   0.6519 0.5235920 1.113129 
1 1 1   -8   11   17 o   26.903   0.6306  725.150   33.908  706.908   48.401  742.732   47.517   26.570   0.9108   27.236   0.8723 -0.6664600 1.261171 
1 1 1   -8   11   18 o   67.990   0.9679  4611.92  124.662  4558.11  152.992  4718.23  215.044   67.438   1.1343   68.542   1.5687 -1.104073 1.935846 
1 1 1   -8   11   19 o   47.684   0.7509  2293.50   67.614  2325.51   83.233  2231.39  115.942   48.193   0.8635   47.176   1.2288 1.016331 1.501900 
1 1 1   -8   11   20 o   27.983   0.5667  788.888   30.174  800.194   37.452  767.974   50.940   28.276   0.6623   27.690   0.9198 0.5860138 1.133442 
1 1 1   -8   11   21 f   23.946   0.5466  571.413   24.648  582.326   43.002  566.073   30.081   24.111   0.8918   23.782   0.6324 0.3286514 1.093245 
1 1 1   -8   11   22 o   40.189   0.6706  1607.77   51.061  1651.97   88.143  1585.44   62.643   40.589   1.0858   39.789   0.7872 0.7998619 1.341132 
1 1 1   -8   11   23 o   40.313   0.6794  1636.08   51.753  1607.33   88.838  1650.85   63.674   40.028   1.1097   40.599   0.7842 -0.5703163 1.358810 
1 1 1   -8   11   24 o   41.797   0.8103  1752.17   67.713  1702.94   94.233  1804.72   97.366   41.191   1.1439   42.403   1.1481 -1.212475 1.620669 
1 1 1   -8   11   25 o   13.293   0.7212  178.173   19.004  183.883   25.483  171.019   28.526   13.538   0.9412   13.048   1.0931 0.4896784 1.442462 
1 1 1   -8   11   26 o   20.976   0.6581  439.858   27.550  415.595   37.482  468.371   40.632   20.350   0.9209   21.602   0.9405 -1.251909 1.316257 
1 1 1   -8   11   27 o   50.950   0.8003  2627.23   76.882  2565.84  132.284  2658.55   94.476   50.444   1.3112   51.456   0.9180 -1.011753 1.600621 
1 1 1   -8   11   28 o   16.706   0.5658  281.796   17.866  274.905   30.592  285.363   22.009   16.540   0.9248   16.872   0.6522 -0.3323326 1.131655 
1 1 1   -8   11   29 o   24.636   0.5758  615.796   26.765  590.165   45.766  629.119   32.997   24.224   0.9446   25.047   0.6587 -0.8234291 1.151619 
1 1 1   -8   11   30 f   37.383   0.5475  1402.99   40.932  1407.91   58.145  1398.16   57.632   37.448   0.7764   37.319   0.7722 0.1290894 1.094978 
1 1 1   -8   11   31 o   8.5846   0.6572   74.906   10.911  100.202   15.826   51.989   15.063   9.9874   0.7923   7.1818   1.0487 2.805611 1.314375 
1 1 1   -8   11   32 o   25.161   0.4810  635.384   24.198  659.358   34.503  612.178   33.946   25.629   0.6731   24.693   0.6874 0.9359627 0.9620466 
1 1 1   -8   11   33 f   12.753   0.5167  163.191   13.169  171.366   18.876  155.439   18.382   13.064   0.7225   12.441   0.7388 0.6230679 1.033306 
1 1 1   -8   11   34 o   19.678   0.4770  389.104   18.762  403.151   26.525  375.038   26.543   20.035   0.6620   19.320   0.6869 0.7144222 0.9539704 
1 1 1   -8   11   35 o   40.766   0.5828  1673.95   47.508  1646.45   67.357  1701.18   67.018   40.429   0.8330   41.102   0.8153 -0.6727371 1.165582 
1 1 1   -8   11   36 o   10.661   0.5957  115.429   12.469  142.960   17.855   89.222   17.421   11.920   0.7490   9.4013   0.9265 2.518429 1.191389 
1 1 1   -8   11   37 f   18.835   0.6271  358.005   21.832  357.847   39.226  358.077   26.279   18.799   1.0433   18.870   0.6963 -0.7086182E-01 1.254290 
1 1 1   -8   11   38 o   5.3704   1.0851   22.371   12.445   53.685   22.765   9.0240   14.863   7.0756   1.6406   3.6653   1.4205 3.410302 2.170119 
1 1 1   -8   11   39 o   27.779   0.6489  781.272   33.298  777.907   59.814  782.783   40.084   27.676   1.0806   27.882   0.7188 -0.2059669 1.297823 
1 1 1   -8   11   40 o   19.161   0.5888  369.019   21.861  363.068   27.584  379.070   35.848   18.978   0.7267   19.343   0.9266 -0.3653202 1.177616 
1 1 1   -8   11   41 o   19.974   0.6060  409.059   23.215  423.606   29.279  384.435   38.094   20.495   0.7143   19.453   0.9791 1.041985 1.211966 
1 1 1   -8   11   42 o   31.538   0.6414  1010.48   38.672  1011.95   48.138  1007.81   64.938   31.641   0.7607   31.435   1.0329 0.2061729 1.282795 
1 1 1   -8   11   43 o   7.8782   0.8059   63.907   12.696   64.603   18.190   63.246   17.728   7.9183   1.1486   7.8382   1.1309 0.8006334E-01 1.611856 
1 1 1   -8   11   44 f   6.5642   0.9264   46.489   11.732   41.788   16.569   51.216   16.613   6.2037   1.3718   6.9248   1.2453 -0.7210355 1.852774 
1 1 1   -8   11   45 o   17.525   0.7596  314.724   26.464  287.872   35.146  349.884   40.217   16.682   1.0534   18.367   1.0948 -1.684797 1.519261 
1 1 1   -8   11   46 f   5.3025   1.2731   26.912   16.369   14.865   20.999   45.569   26.131   4.3164   1.6841   6.2886   1.9097 -1.972197 2.546185 
1 1 1   -8   11   47 o   5.1588   1.2881   26.924   16.378   19.867   21.002   37.876   26.165   4.5633   1.7074   5.7542   1.9292 -1.190843 2.576220 
1 1 1   -8   11   48 o   14.250   0.7960  211.448   22.395  186.867   28.981  247.879   35.283   13.271   1.0919   15.229   1.1584 -1.958736 1.591908 
1 1 1   -8   11   49 o   20.130   0.7492  431.302   30.006  424.810   40.322  439.357   44.918   20.021   1.0070   20.239   1.1097 -0.2179203 1.498461 
1 1 1   -8   11   50 o   8.8266   1.2393   96.337   21.100  104.989   30.173   88.055   29.519   9.2879   1.6864   8.3653   1.8164 0.9225912 2.478582 
1 1 1   -8   11   51 o   7.5365   1.1005   68.020   14.468   70.786   28.278   67.039   16.839   7.2481   1.9201   7.8249   1.0760 -0.5767889 2.201018 
1 1 1   -8   12    1 o   18.817   0.4483  355.086   16.793  397.629   23.896  313.574   23.605   19.934   0.5994   17.701   0.6668 2.233253 0.8965775 
1 1 1   -8   12    2 o   61.399   0.7595  3777.86   93.264  3763.34  131.730  3792.45  132.061   61.280   1.0748   61.517   1.0734 -0.2367249 1.518997 
1 1 1   -8   12    3 o   17.571   0.4324  309.586   15.140  341.061   21.464  278.418   21.360   18.462   0.5813   16.680   0.6403 1.782553 0.8648041 
1 1 1   -8   12    4 o   91.741   1.0549  8450.44  193.549  8467.45  273.203  8433.30  274.240   91.835   1.4875   91.647   1.4962 0.1875610 2.109760 
1 1 1   -8   12    5 o   68.510   0.8129  4705.26  111.364  4775.06  157.037  4634.64  157.951   69.023   1.1376   67.997   1.1615 1.025711 1.625755 
1 1 1   -8   12    6 o   39.273   0.5480  1544.00   43.036  1543.95   60.359  1544.06   61.376   39.273   0.7685   39.274   0.7814 -0.7781982E-03 1.095953 
1 1 1   -8   12    7 o   84.985   0.9719  7245.96  165.190  7259.17  232.851  7232.56  234.386   85.064   1.3687   84.906   1.3803 0.1583557 1.943808 
1 1 1   -8   12    8 o   46.938   0.6092  2208.94   57.105  2308.53   80.021  2105.60   81.518   48.020   0.8332   45.857   0.8888 2.162781 1.218304 
1 1 1   -8   12    9 o   21.492   0.4151  462.109   17.819  461.086   24.568  463.245   25.884   21.467   0.5722   21.517   0.6015 -0.4961967E-01 0.8301743 
1 1 1   -8   12   10 o   19.331   0.4084  375.405   15.719  396.117   21.633  352.236   22.880   19.898   0.5436   18.763   0.6097 1.135546 0.8168548 
1 1 1   -8   12   11 o   28.912   0.4596  837.848   26.530  867.336   36.847  806.106   38.229   29.442   0.6257   28.383   0.6735 1.059547 0.9192943 
1 1 1   -8   12   12 o   64.303   0.7621  4142.40   97.996  4183.05  137.929  4100.97  139.255   64.622   1.0672   63.983   1.0882 0.6392632 1.524179 
1 1 1   -8   12   13 o   32.724   0.5972  1085.90   36.957  1028.17   62.720  1116.60   45.741   32.043   0.9787   33.404   0.6847 -1.361118 1.194396 
1 1 1   -8   12   14 o   27.113   0.5502  742.368   28.276  714.594   47.968  757.159   35.005   26.717   0.8977   27.509   0.6363 -0.7919350 1.100328 
1 1 1   -8   12   15 o   53.255   0.7929  2802.85   80.191  2963.75  138.666  2722.01   98.294   54.373   1.2751   52.137   0.9426 2.235298 1.585740 
1 1 1   -8   12   16 o   51.909   0.7932  2694.71   77.682  2716.73  134.651  2683.72   95.105   52.049   1.2935   51.768   0.9186 0.2812881 1.586473 
1 1 1   -8   12   17 o   96.413   1.5395  9372.72  296.840  9438.38  419.807  9307.08  419.783   96.753   2.1695   96.072   2.1847 0.6808548 3.078905 
1 1 1   -8   12   18 o   81.118   1.3160  6619.76  213.480  6527.83  302.042  6711.52  301.770   80.551   1.8748   81.684   1.8472 -1.132690 2.631940 
1 1 1   -8   12   19 o   43.125   0.8045  1864.53   69.383  1857.71   98.614  1871.21   97.639   43.046   1.1454   43.204   1.1300 -0.1576653 1.609000 
1 1 1   -8   12   20 o   39.302   0.7615  1549.20   59.835  1511.93   85.146  1585.57   84.101   38.833   1.0963   39.771   1.0573 -0.9380722 1.523096 
1 1 1   -8   12   21 o   72.916   1.0479  5351.08  144.139  5321.27  248.974  5366.10  176.776   72.702   1.7123   73.131   1.2086 -0.4288177 2.095883 
1 1 1   -8   12   22 o   28.205   0.5886  812.909   31.094  750.072   53.398  845.147   38.247   27.354   0.9761   29.055   0.6582 -1.701153 1.177236 
1 1 1   -8   12   23 o   19.373   0.4515  375.990   17.483  364.307   24.902  387.345   24.550   19.076   0.6527   19.671   0.6240 -0.5948677 0.9030337 
1 1 1   -8   12   24 o   37.528   0.6658  1402.01   46.944  1381.64   57.102  1444.47   82.455   37.131   0.7689   37.925   1.0871 -0.7943268 1.331545 
1 1 1   -8   12   25 o   35.860   0.6568  1287.44   44.123  1281.91   53.654  1298.98   77.546   35.763   0.7501   35.957   1.0783 -0.1937180 1.313577 
1 1 1   -8   12   26 o   22.922   0.5839  525.684   24.907  523.264   30.107  530.932   44.338   22.852   0.6587   22.993   0.9642 -0.1404953 1.167725 
1 1 1   -8   12   27 o   18.947   0.5526  360.639   19.824  358.784   33.990  361.595   24.404   18.900   0.8992   18.994   0.6424 -0.9451866E-01 1.105134 
1 1 1   -8   12   28 o   11.444   0.6143  127.654   13.440  144.698   23.225  119.074   16.479   11.994   0.9682   10.893   0.7564 1.101477 1.228626 
1 1 1   -8   12   29 o   6.3751   0.8675   34.856   10.715   77.654   18.924   14.662   12.999   8.7779   1.0779   3.9723   1.3596 4.805631 1.735095 
1 1 1   -8   12   30 o   9.6049   0.5816   92.617   11.094  107.956   16.042   78.559   15.358   10.369   0.7736   8.8407   0.8686 1.528402 1.163114 
1 1 1   -8   12   31 o   16.054   0.5560  257.630   17.366  253.135   22.041  264.991   28.200   15.879   0.6940   16.229   0.8688 -0.3496580 1.111994 
1 1 1   -8   12   32 o   19.952   0.4726  400.054   18.830  382.315   26.938  417.000   26.330   19.516   0.6901   20.387   0.6458 -0.8708153 0.9451434 
1 1 1   -8   12   33 o   36.460   0.5473  1336.56   39.907  1345.37   56.735  1327.94   56.144   36.579   0.7755   36.342   0.7724 0.2368431 1.094583 
1 1 1   -8   12   34 o   22.740   0.4832  519.625   21.971  517.656   31.320  521.533   30.830   22.697   0.6900   22.784   0.6766 -0.8694077E-01 0.9663365 
1 1 1   -8   12   35 o   25.146   0.4903  635.405   24.647  659.463   35.184  612.223   34.539   25.614   0.6868   24.677   0.6998 0.9368839 0.9805216 
1 1 1   -8   12   36 o   26.622   0.4997  712.693   26.606  715.865   37.920  709.617   37.339   26.680   0.7107   26.565   0.7028 0.1150227 0.9994625 
1 1 1   -8   12   37 o   19.609   0.6202  384.279   22.541  397.952   40.650  378.208   27.086   19.827   1.0251   19.392   0.6984 0.4345665 1.240426 
1 1 1   -8   12   38 o   24.352   0.6523  616.152   28.953  558.242   51.896  642.325   34.888   23.439   1.1070   25.265   0.6904 -1.825956 1.304689 
1 1 1   -8   12   39 o   23.216   0.7098  545.664   32.779  555.729   49.181  537.620   43.968   23.393   1.0512   23.040   0.9542 0.3533001 1.419670 
1 1 1   -8   12   40 o   4.7167   1.0937   22.406   11.805   23.383   15.260   20.949   18.630   4.7480   1.4627   4.6854   1.6265 0.6264687E-01 2.187432 
1 1 1   -8   12   41 o   24.650   0.6027  614.493   28.669  612.128   36.070  618.551   47.243   24.626   0.7324   24.673   0.9574 -0.4763412E-01 1.205360 
1 1 1   -8   12   42 o   4.0336   1.0426   14.154   11.021   11.255   16.028   16.754   15.177   3.8668   1.4813   4.2005   1.4675 -0.3336918 2.085120 
1 1 1   -8   12   43 f   9.0189   0.9358   72.915   15.246   51.049   17.954  129.441   28.867   6.8864   1.3518   11.151   1.2943 -4.265020 1.871567 
1 1 1   -8   12   44 o   7.1679   1.2186   57.650   17.147   58.327   22.733   56.756   26.116   7.2558   1.6087   7.0800   1.8307 0.1757894 2.437137 
1 1 1   -8   12   45 o   6.9499   1.2256   55.808   17.033   62.594   22.528   46.751   26.025   7.5108   1.5511   6.3890   1.8981 1.121743 2.451269 
1 1 1   -8   12   46 o   6.5587   1.2191   49.951   16.115   53.272   20.836   45.007   25.424   6.8841   1.5506   6.2333   1.8816 0.6508350 2.438199 
1 1 1   -8   12   47 o   19.333   0.7386  384.674   28.307  335.668   37.245  451.701   43.558   17.905   1.0401   20.762   1.0490 -2.857313 1.477211 
1 1 1   -8   12   48 o   5.9872   1.0770   38.615   12.774   58.404   21.382   27.633   15.929   7.0731   1.5540   4.9014   1.4916 2.171724 2.153978 
1 1 1   -8   12   49 o   12.653   0.6863  169.919   16.499  167.618   27.868  171.161   20.473   12.473   1.1171   12.832   0.7977 -0.3589363 1.372698 
1 1 1   -8   12   50 o   4.3230   1.1125   20.816   11.200   14.130   26.257   22.303   12.383   4.2602   1.7980   4.3859   1.3108 -0.1256418 2.225049 
1 1 1   -8   12   51 f   15.215   0.6815  251.005   17.178  248.802   35.909  251.659   19.562   14.837   1.2101   15.593   0.6273 -0.7564011 1.363030 
1 1 1   -8   13    1 o   38.898   0.5664  1515.37   44.026  1589.26   62.348  1441.89   62.177   39.845   0.7824   37.951   0.8192 1.894306 1.132769 
1 1 1   -8   13    2 o   11.983   0.4431  143.651   10.616  145.914   15.194  141.491   14.840   12.076   0.6291   11.891   0.6240 0.1843939 0.8861040 
1 1 1   -8   13    3 o   10.324   0.4467  106.862   9.1659  122.374   13.106   92.014   12.823   11.059   0.5926   9.5888   0.6687 1.470244 0.8934416 
1 1 1   -8   13    4 o   33.373   0.5134  1115.69   34.235  1162.21   48.158  1068.16   48.677   34.077   0.7066   32.668   0.7450 1.409336 1.026810 
1 1 1   -8   13    5 o   80.729   0.9317  6536.73  150.398  6671.55  212.096  6400.38  213.300   81.570   1.3001   79.889   1.3350 1.680748 1.863443 
1 1 1   -8   13    6 o   30.754   0.4833  946.409   29.722  943.322   41.577  949.635   42.503   30.703   0.6771   30.805   0.6899 -0.1021481 0.9666382 
1 1 1   -8   13    7 o   27.171   0.4598  739.924   24.940  765.515   34.645  712.397   35.932   27.660   0.6263   26.682   0.6733 0.9780941 0.9195710 
1 1 1   -8   13    8 o   45.772   0.5996  2098.23   54.861  2136.24   76.790  2058.60   78.404   46.196   0.8311   45.347   0.8645 0.8491096 1.199220 
1 1 1   -8   13    9 o   54.176   0.6697  2940.20   72.521  2993.68  101.573  2884.58  103.578   54.680   0.9288   53.672   0.9649 1.008286 1.339303 
1 1 1   -8   13   10 o   26.144   0.4464  685.877   23.269  719.651   32.220  649.058   33.641   26.819   0.6007   25.468   0.6605 1.350758 0.8927581 
1 1 1   -8   13   11 o   69.238   0.8099  4802.31  112.138  4722.65  157.641  4883.90  159.550   68.656   1.1480   69.819   1.1426 -1.162895 1.619725 
1 1 1   -8   13   12 o   58.850   0.8678  3460.34   96.748  3502.63  166.475  3438.77  118.886   59.101   1.4084   58.599   1.0144 0.5022583 1.735675 
1 1 1   -8   13   13 o   62.090   1.0548  3861.48  130.987   0.0000   0.0000  3861.48  130.987  ?   ?    62.090   1.0548      ?      ? 
1 1 1   -8   13   14 o   17.513   0.5813  306.862   20.360   0.0000   0.0000  306.862   20.360  ?   ?    17.513   0.5813      ?      ? 
1 1 1   -8   13   15 o   23.769   0.6118  565.307   29.082   0.0000   0.0000  565.307   29.082  ?   ?    23.769   0.6118      ?      ? 
1 1 1   -8   13   16 o   53.583   0.9395  2875.61  100.688   0.0000   0.0000  2875.61  100.688  ?   ?    53.583   0.9395      ?      ? 
1 1 1   -8   13   17 o   47.663   0.8608  2278.23   82.012  2371.37  116.172  2185.70  115.794   48.636   1.1943   46.689   1.2401 1.947361 1.721646 
1 1 1   -8   13   18 o   49.761   0.8869  2484.55   88.242  2424.93  125.031  2543.73  124.556   49.164   1.2716   50.359   1.2367 -1.194374 1.773775 
1 1 1   -8   13   19 o   29.994   0.5811  911.389   33.034  934.830   40.955  867.741   55.885   30.560   0.6701   29.429   0.9495 1.131447 1.162131 
1 1 1   -8   13   20 o   18.203   0.4345  331.586   15.814  334.223   22.587  329.050   22.148   18.274   0.6180   18.132   0.6108 0.1417656 0.8689012 
1 1 1   -8   13   21 o   43.518   0.5814  1897.45   50.568  1990.83   71.795  1805.52   71.236   44.582   0.8052   42.453   0.8390 2.128616 1.162861 
1 1 1   -8   13   22 o   23.167   0.4528  537.560   20.968  518.990   29.743  555.909   29.565   22.768   0.6532   23.565   0.6273 -0.7969837 0.9056038 
1 1 1   -8   13   23 o   32.767   0.5043  1075.60   33.046  1076.45   46.929  1074.77   46.542   32.780   0.7158   32.754   0.7105 0.2526855E-01 1.008555 
1 1 1   -8   13   24 o   69.013   0.9936  4749.61  129.605  4648.09  158.370  4955.49  225.520   67.993   1.1646   70.033   1.6101 -2.040230 1.987148 
1 1 1   -8   13   25 o   78.961   1.1175  6233.02  166.919  6087.21  204.076  6527.73  290.130   77.719   1.3129   80.204   1.8087 -2.485313 2.234987 
1 1 1   -8   13   26 o   3.3278   0.9666   3.6130   10.366   9.7483   12.187 -12.4413   19.713   3.5236   1.3041   3.1320   1.4270 0.3916717 1.933115 
1 1 1   -8   13   27 o   26.810   0.6050  724.448   30.177  728.887   36.571  714.976   53.423   26.961   0.6782   26.658   1.0020 0.3020630 1.209944 
1 1 1   -8   13   28 o   16.951   0.5617  290.349   17.995  282.962   30.803  294.176   22.172   16.774   0.9182   17.127   0.6473 -0.3534184 1.123388 
1 1 1   -8   13   29 o   19.910   0.5524  395.656   20.906  405.494   35.814  390.570   25.748   20.084   0.8916   19.735   0.6523 0.3491306 1.104754 
1 1 1   -8   13   30 o   29.495   0.6143  898.312   33.947  805.415   57.743  947.378   41.965   28.266   1.0214   30.724   0.6829 -2.457932 1.228685 
1 1 1   -8   13   31 o   25.237   0.4803  639.407   24.239  635.830   34.565  642.869   34.001   25.166   0.6867   25.307   0.6718 -0.1410503 0.9606537 
1 1 1   -8   13   32 o   18.172   0.4757  331.550   17.281  327.391   24.727  335.522   24.162   18.059   0.6846   18.285   0.6607 -0.2252846 0.9514368 
1 1 1   -8   13   33 o   13.970   0.5035  195.908   14.057  206.598   20.257  185.980   19.522   14.337   0.7064   13.602   0.7176 0.7353106 1.006988 
1 1 1   -8   13   34 o   7.2546   0.8002   57.317   10.627   34.848   15.435   77.568   14.653   5.7344   1.3654   8.7747   0.8350 -3.040346 1.600466 
1 1 1   -8   13   35 o   4.2746   0.9518   17.530   9.8286   6.2609   14.330   27.540   13.506   3.4454   1.3765   5.1038   1.3150 -1.658354 1.903677 
1 1 1   -8   13   36 o   41.907   0.7449  1774.74   58.132  1789.72  103.212  1767.78   70.351   41.940   1.2305   41.875   0.8400 0.6531525E-01 1.489868 
1 1 1   -8   13   37 o   4.4531   1.1410   14.390   12.107   26.577   22.865   9.6415   14.272   5.2467   1.8030   3.6594   1.3988 1.587349 2.281941 
1 1 1   -8   13   38 o   4.2327   1.1275   14.382   12.075   9.6125   23.659   16.062   14.041   4.3472   1.7574   4.1183   1.4130 0.2288656 2.254987 
1 1 1   -8   13   39 o   12.287   0.6487  154.509   15.455  159.956   19.791  145.997   24.740   12.588   0.7861   11.986   1.0321 0.6023808 1.297365 
1 1 1   -8   13   40 o   13.481   0.8069  183.687   21.756  183.687   21.756   0.0000   0.0000   13.481   0.8069  ?   ?       ?      ? 
1 1 1   -8   13   41 o   17.931   0.7472  324.838   26.794  324.838   26.794   0.0000   0.0000   17.931   0.7472  ?   ?       ?      ? 
1 1 1   -8   13   42 o   15.000   0.7116  231.017   19.170  232.147   22.654  228.167   35.978   15.140   0.7482   14.859   1.2106 0.2810287 1.423163 
1 1 1   -8   13   43 o   17.117   0.7667  302.630   25.964  307.769   34.497  295.914   39.434   17.324   0.9956   16.909   1.1661 0.4148369 1.533303 
1 1 1   -8   13   44 o   17.515   0.7455  311.392   25.867  274.129   33.877  363.487   40.056   16.290   1.0398   18.741   1.0687 -2.451206 1.491081 
1 1 1   -8   13   45 o   6.3411   1.0808   45.598   13.237   41.396   21.991   47.986   16.577   6.0395   1.7312   6.6426   1.2943 -0.6031194 2.161561 
1 1 1   -8   13   46 o   6.8977   1.0429   56.449   13.974   36.506   22.250   69.440   17.958   5.6559   1.7702   8.1396   1.1031 -2.483779 2.085732 
1 1 1   -8   13   47 o   6.1980   1.1027   43.212   13.503   52.818   21.321   36.778   17.448   6.7415   1.6045   5.6546   1.5131 1.086966 2.205416 
1 1 1   -8   13   48 o   13.536   0.6480  184.551   17.040  224.916   28.522  162.145   21.250   14.599   0.9769   12.474   0.8518 2.124833 1.296051 
1 1 1   -8   13   49 o   8.9794   0.8920   79.708   14.859  117.700   28.230   65.149   17.476   10.212   1.3822   7.7466   1.1280 2.465617 1.784001 
1 1 1   -8   13   50 o   7.9440   1.0649   77.586   14.659   68.890   27.415   81.069   17.348   7.2201   1.8800   8.6678   1.0007 -1.447706 2.129760 
1 1 1   -8   13   51 o   6.7922   1.0583   51.970   11.996   65.712   26.291   48.357   13.482   6.9383   1.8577   6.6461   1.0143 0.2921724 2.116511 
1 1 1   -8   14    1 o   52.816   0.6799  2793.60   71.800  2864.41  101.679  2723.18  101.402   53.485   0.9505   52.148   0.9723 1.336811 1.359711 
1 1 1   -8   14    2 o   45.290   0.6154  2053.86   55.723  2112.52   78.825  1995.28   78.783   45.937   0.8580   44.643   0.8824 1.294296 1.230720 
1 1 1   -8   14    3 o  118.359   1.3317 14082.79  315.198 14303.04  445.502 13862.04  446.015  119.291   1.8673  117.427   1.8991 1.863686 2.663343 
1 1 1   -8   14    4 o   33.991   0.5202  1156.63   35.355  1176.89   49.711  1135.90   50.294   34.293   0.7248   33.689   0.7464 0.6032219 1.040442 
1 1 1   -8   14    5 o   88.082   1.0022  7781.77  176.539  7847.79  248.949  7715.00  250.384   88.459   1.4071   87.704   1.4274 0.7553024 2.004399 
1 1 1   -8   14    6 o   67.166   0.8053  4521.97  108.125  4647.62  152.196  4393.93  153.638   68.111   1.1173   66.221   1.1600 1.889725 1.610580 
1 1 1   -8   14    7 o   5.5807   0.5826   31.261   6.4781   32.367   8.8850   30.006   9.4653   5.6867   0.7812   5.4748   0.8645 0.2119255 1.165148 
1 1 1   -8   14    8 o   34.461   0.6165  1181.06   40.616  1215.33   68.815  1162.74   50.315   34.837   0.9877   34.085   0.7381 0.7513580 1.232978 
1 1 1   -8   14    9 o   71.773   1.0294  5165.25  139.839  5171.29  240.366  5162.15  171.929   71.770   1.6746   71.776   1.1977 -0.5638123E-02 2.058785 
1 1 1   -8   14   10 o   52.926   0.7992  2783.60   80.504  2879.02  137.866  2734.23   99.167   53.594   1.2862   52.257   0.9488 1.337502 1.598317 
1 1 1   -8   14   11 o   82.363   1.1490  6776.59  179.291  6913.72  308.964  6706.96  220.150   82.938   1.8626   81.787   1.3459 1.150513 2.297980 
1 1 1   -8   14   12 o   43.353   0.8194  1881.51   71.046   0.0000   0.0000  1881.51   71.046  ?   ?    43.353   0.8194      ?      ? 
1 1 1   -8   14   13 o   50.022   0.9001  2505.68   90.052   0.0000   0.0000  2505.68   90.052  ?   ?    50.022   0.9001      ?      ? 
1 1 1   -8   14   14 o   40.965   0.7846  1679.97   64.281   0.0000   0.0000  1679.97   64.281  ?   ?    40.965   0.7846      ?      ? 
1 1 1   -8   14   15 o   30.302   0.5762  913.799   33.065  936.245   57.109  902.479   40.554   30.575   0.9339   30.030   0.6752 0.5456696 1.152442 
1 1 1   -8   14   16 o   63.324   0.9357  4054.83  111.313  4118.65  136.412  3927.65  192.569   64.111   1.0639   62.537   1.5397 1.574261 1.871458 
1 1 1   -8   14   17 o   28.503   0.5740  825.230   30.876  850.387   38.160  777.541   52.540   29.148   0.6546   27.859   0.9430 1.289793 1.147902 
1 1 1   -8   14   18 o   24.700   0.5314  607.268   25.147  598.618   31.244  623.177   42.373   24.456   0.6388   24.944   0.8494 -0.4880657 1.062777 
1 1 1   -8   14   19 o   71.059   1.0328  5123.29  138.012  5221.29  169.481  4930.39  237.780   72.140   1.1747   69.978   1.6990 2.162964 2.065512 
1 1 1   -8   14   20 o   11.411   0.4761  130.331   10.832  130.893   15.975  129.853   14.737   11.434   0.6986   11.389   0.6470 0.4447365E-01 0.9521706 
1 1 1   -8   14   21 o   60.100   0.7306  3622.98   87.789  3730.30  124.398  3516.50  123.908   60.989   1.0198   59.211   1.0463 1.778015 1.461116 
1 1 1   -8   14   22 o   4.9902   0.8326   25.559   8.3480   35.897   12.334   16.820   11.340   5.8866   1.0877   4.0939   1.2609 1.792637 1.665212 
1 1 1   -8   14   23 o   17.051   0.4504  291.378   15.349  284.017   21.906  298.477   21.513   16.839   0.6505   17.263   0.6231 -0.4245319 0.9007462 
1 1 1   -8   14   24 o   51.423   0.6547  2654.41   67.337  2671.50   95.474  2637.50   94.985   51.588   0.9254   51.258   0.9265 0.3295975 1.309483 
1 1 1   -8   14   25 o   17.321   0.5760  290.339   18.663  272.438   22.386  331.139   33.795   16.486   0.6789   18.156   0.9307 -1.670235 1.152023 
1 1 1   -8   14   26 o   8.5666   0.7686   67.964   12.237   59.101   14.455   90.384   22.990   7.6675   0.9426   9.4657   1.2144 -1.798155 1.537261 
1 1 1   -8   14   27 o   3.8308   1.0039   11.577   10.528   17.826   12.358  -4.9603   20.104   4.2164   1.3192   3.4451   1.5136 0.7712924 2.007754 
1 1 1   -8   14   28 o   19.460   0.5750  395.747   20.754  336.466   35.404  426.782   25.617   18.287   0.9680   20.633   0.6208 -2.345762 1.149982 
1 1 1   -8   14   29 o   18.557   0.5678  354.826   19.706  320.114   33.698  372.867   24.293   17.833   0.9448   19.281   0.6300 -1.448574 1.135586 
1 1 1   -8   14   30 o   23.536   0.5614  552.505   25.182  571.292   42.985  542.688   31.071   23.820   0.9023   23.252   0.6681 0.5681534 1.122732 
1 1 1   -8   14   31 o   39.006   0.5631  1529.97   43.894  1473.87   62.367  1585.05   61.788   38.292   0.8144   39.719   0.7778 -1.426975 1.126131 
1 1 1   -8   14   32 o   28.241   0.4955  801.561   27.980  793.869   39.910  808.996   39.237   28.106   0.7100   28.376   0.6914 -0.2701492 0.9910108 
1 1 1   -8   14   33 o   31.466   0.5150  995.508   32.408  998.244   46.126  992.841   45.544   31.507   0.7320   31.424   0.7247 0.8365059E-01 1.030027 
1 1 1   -8   14   34 o   9.9423   0.5977   99.851   11.856   94.212   17.008  105.183   16.538   9.6653   0.8798   10.219   0.8091 -0.5538731 1.195323 
1 1 1   -8   14   35 o   7.4048   0.7233   55.213   10.684   59.487   15.812   51.622   14.492   7.6665   1.0312   7.1431   1.0144 0.5233793 1.446557 
1 1 1   -8   14   36 o   26.434   0.6297  699.702   30.725  720.200   55.731  690.751   36.827   26.663   1.0451   26.205   0.7027 0.4581890 1.259340 
1 1 1   -8   14   37 o   5.3853   1.2905   28.174   16.872   36.053   23.425   19.679   24.322   5.8661   1.8131   4.9044   1.8369 0.9617305 2.580975 
1 1 1   -8   14   38 o   23.075   0.7613  542.844   35.000  490.704   49.637  594.401   49.359   21.951   1.1306   24.200   1.0198 -2.249083 1.522624 
1 1 1   -8   14   39 o   21.013   0.7207  445.174   30.286  445.174   30.286   0.0000   0.0000   21.013   0.7207  ?   ?       ?      ? 
1 1 1   -8   14   40 o   20.137   0.7224  409.238   29.094  409.238   29.094   0.0000   0.0000   20.137   0.7224  ?   ?       ?      ? 
1 1 1   -8   14   41 o   16.683   0.7739  288.863   25.390  311.227   33.872  260.182   38.358   17.473   0.9693   15.892   1.2068 1.580126 1.547853 
1 1 1   -8   14   42 o   17.079   0.6300  303.330   20.293  278.383   34.241  316.836   25.194   16.468   1.0396   17.690   0.7121 -1.222027 1.260080 
1 1 1   -8   14   43 o   14.522   0.6571  219.389   18.016  204.928   30.472  227.162   22.339   14.088   1.0815   14.956   0.7468 -0.8683233 1.314280 
1 1 1   -8   14   44 o   13.767   0.6631  196.062   17.320  190.965   29.330  198.791   21.462   13.567   1.0810   13.967   0.7683 -0.4008160 1.326176 
1 1 1   -8   14   45 o   12.907   0.6715  180.863   15.010  153.383   28.492  191.420   17.660   12.082   1.1791   13.732   0.6430 -1.649981 1.343014 
1 1 1   -8   14   46 o   3.7600   1.0503   8.8963   12.485  -5.5018   19.741   18.495   16.118   3.2519   1.4598   4.2680   1.5106 -1.016077 2.100689 
1 1 1   -8   14   47 o   6.3646   1.0284   48.302   13.296   31.177   20.158   61.489   17.689   5.1684   1.6919   7.5609   1.1698 -2.392445 2.056866 
1 1 1   -8   14   48 o   4.4922   1.2375   18.675   15.712   13.287   20.050   27.248   25.292   4.0331   1.6222   4.9513   1.8693 -0.9182682 2.475057 
1 1 1   -8   14   49 o   12.648   0.7777  182.824   17.305  152.615   31.513  195.867   20.707   11.587   1.3598   13.709   0.7552 -2.122118 1.555472 
1 1 1   -8   14   50 o   16.745   0.6958  313.661   21.223  275.424   37.227  332.072   25.831   15.667   1.1881   17.823   0.7247 -2.155537 1.391650 
1 1 1   -8   15    1 o   37.887   0.5560  1436.59   42.126  1467.47   59.870  1406.31   59.284   38.291   0.7818   37.484   0.7908 0.8067703 1.112004 
1 1 1   -8   15    2 f   70.358   0.8456  4960.49  118.991  4970.47  168.280  4950.51  168.276   70.429   1.1947   70.287   1.1971 0.1418228 1.691224 
1 1 1   -8   15    3 f   70.716   1.0258  5014.92  137.223  5019.01  236.113  5012.84  168.624   70.703   1.6697   70.729   1.1920 -0.2598572E-01 2.051591 
1 1 1   -8   15    4 o   93.763   1.3130  8835.81  232.655  8831.24  400.918  8838.13  285.677   93.669   2.1401   93.856   1.5219 -0.1873322 2.626036 
1 1 1   -8   15    5 o   81.315   1.1473  6653.19  176.285  6585.74  303.143  6687.66  216.691   80.953   1.8723   81.677   1.3265 -0.7238998 2.294621 
1 1 1   -8   15    6 o   80.850   1.1371  6518.26  174.548  6693.58  299.954  6428.49  214.630   81.622   1.8375   80.077   1.3401 1.544449 2.274260 
1 1 1   -8   15    7 f   33.070   0.6052  1090.17   38.244  1110.34   64.702  1079.33   47.413   33.300   0.9715   32.841   0.7218 0.4584312 1.210337 
1 1 1   -8   15    8 o   34.886   0.6222  1231.99   41.179  1174.77   69.560  1262.86   51.093   34.249   1.0155   35.523   0.7192 -1.274067 1.244350 
1 1 1   -8   15    9 o   9.7938   0.5419   92.743   10.298  109.310   17.248   83.564   12.838   10.450   0.8253   9.1379   0.7025 1.311806 1.083765 
1 1 1   -8   15   10 o   40.972   0.6796  1684.58   52.878  1670.43   90.070  1692.02   65.320   40.830   1.1030   41.113   0.7944 -0.2826424 1.359275 
1 1 1   -8   15   11 o   16.349   0.4092  266.413   13.342  254.392   18.068  280.827   19.784   15.945   0.5666   16.753   0.5905 -0.8075972 0.8183196 
1 1 1   -8   15   12 o   28.129   0.5470  786.617   29.670  812.460   49.339  771.979   37.134   28.485   0.8661   27.774   0.6685 0.7113476 1.094061 
1 1 1   -8   15   13 f   29.423   0.5616  859.425   31.740  892.224   53.325  841.430   39.499   29.850   0.8932   28.996   0.6811 0.8537884 1.123291 
1 1 1   -8   15   14 o   76.906   1.0676  5843.15  156.216  6244.01  269.676  5640.70  191.644   78.816   1.7108   74.997   1.2777 3.819160 2.135254 
1 1 1   -8   15   15 o   9.7029   0.5573   93.182   10.292   97.745   17.684   90.845   12.657   9.8787   0.8950   9.5271   0.6643 0.3516569 1.114604 
1 1 1   -8   15   16 o   50.458   0.7865  2573.33   74.536  2613.85   91.319  2492.46  129.010   51.082   0.8938   49.834   1.2944 1.247391 1.573025 
1 1 1   -8   15   17 o   30.846   0.5998  974.602   34.701  1019.40   42.815  888.840   59.240   31.912   0.6708   29.780   0.9946 2.131510 1.199691 
1 1 1   -8   15   18 o   3.8479   0.9019   14.000   8.2192   17.370   11.211   10.082   12.086   4.1453   1.2491   3.5504   1.3012 0.5949347 1.803724 
1 1 1   -8   15   19 o   46.272   0.6035  2145.17   55.843  2193.10   79.162  2097.69   78.787   46.788   0.8460   45.757   0.8609 1.030632 1.207009 
1 1 1   -8   15   20 o   33.500   0.5039  1123.68   33.754  1160.19   48.067  1088.16   47.410   34.037   0.7061   32.963   0.7191 1.074379 1.007843 
1 1 1   -8   15   21 o   30.121   0.4834  908.753   29.120  931.341   41.407  886.649   40.960   30.492   0.6790   29.751   0.6884 0.7413082 0.9668918 
1 1 1   -8   15   22 o   13.530   0.4649  183.919   12.544  172.382   18.038  194.721   17.455   13.117   0.6876   13.943   0.6259 -0.8263044 0.9298164 
1 1 1   -8   15   23 o   22.861   0.4554  523.885   20.808  509.595   29.647  537.758   29.212   22.552   0.6573   23.169   0.6304 -0.6165981 0.9107510 
1 1 1   -8   15   24 o   56.389   0.7019  3196.07   79.156  3227.59  112.235  3164.88  111.654   56.666   0.9903   56.111   0.9949 0.5545502 1.403792 
1 1 1   -8   15   25 o   12.426   0.6462  149.101   14.679  140.903   17.300  170.169   27.734   11.852   0.7299   13.001   1.0666 -1.149615 1.292404 
1 1 1   -8   15   26 o   31.583   0.6230  992.151   36.963  972.719   44.903  1033.00   65.103   31.135   0.7211   32.031   1.0162 -0.8963242 1.246078 
1 1 1   -8   15   27 o   6.7465   0.9472   43.072   11.463   36.220   13.518   60.605   21.624   5.8875   1.1890   7.6056   1.4748 -1.718149 1.894414 
1 1 1   -8   15   28 o   41.119   0.7117  1696.00   54.964  1682.46   66.955  1723.96   96.249   40.919   0.8181   41.319   1.1647 -0.3996620 1.423340 
1 1 1   -8   15   29 o   19.617   0.5639  393.577   20.798  366.594   35.527  407.647   25.654   19.077   0.9311   20.156   0.6364 -1.078682 1.127816 
1 1 1   -8   15   30 f   16.161   0.5781  265.239   17.776  253.495   29.849  271.692   22.127   15.867   0.9406   16.454   0.6724 -0.5870123 1.156207 
1 1 1   -8   15   31 o   34.521   0.6470  1211.17   42.209  1170.18   72.080  1232.56   52.071   34.027   1.0592   35.016   0.7435 -0.9891090 1.294092 
1 1 1   -8   15   32 o   29.691   0.5039  886.190   29.917  881.604   42.577  890.663   42.045   29.614   0.7189   29.768   0.7062 -0.1545067 1.007731 
1 1 1   -8   15   33 o   7.7118   0.9706   61.466   13.212   61.045   15.644   62.514   24.675   7.7703   1.0066   7.6532   1.6599 0.1171589 1.941246 
1 1 1   -8   15   34 o   21.222   0.6242  458.026   24.397  464.043   29.380  444.664   43.785   21.485   0.6837   20.959   1.0445 0.5263329 1.248425 
1 1 1   -8   15   35 f   12.856   0.8357  168.162   21.378  147.100   29.891  190.218   30.588   12.020   1.2434   13.693   1.1170 -1.672110 1.671390 
1 1 1   -8   15   36 o   7.5261   1.1792   59.722   17.926   38.909   24.737   82.737   26.013   6.0777   1.8606   8.9746   1.4492 -2.896922 2.358443 
1 1 1   -8   15   37 o   17.804   0.7731  322.574   27.472  299.055   38.856  346.082   38.847   17.144   1.1333   18.464   1.0519 -1.320778 1.546235 
1 1 1   -8   15   38 o   13.163   0.8021  175.002   21.118  175.002   21.118   0.0000   0.0000   13.163   0.8021  ?   ?       ?      ? 
1 1 1   -8   15   39 o   33.159   0.6539  1124.17   41.416  1146.34   51.749  1084.65   69.076   33.690   0.7680   32.627   1.0586 1.063503 1.307832 
1 1 1   -8   15   40 o   4.7297   1.1808   20.770   13.838   25.096   21.110   17.511   18.324   5.0379   1.7324   4.4215   1.6050 0.6164207 2.361616 
1 1 1   -8   15   41 o   25.378   0.6176  661.857   29.674  634.888   50.314  676.242   36.745   24.903   1.0102   25.853   0.7107 -0.9500771 1.235123 
1 1 1   -8   15   42 o   18.734   0.5686  351.925   19.016  367.967   36.595  345.991   22.257   18.954   0.9654   18.514   0.6011 0.4401531 1.137199 
1 1 1   -8   15   43 o   16.899   0.6240  293.055   20.097  290.369   33.884  294.512   24.961   16.778   1.0098   17.021   0.7333 -0.2424526 1.247919 
1 1 1   -8   15   44 o   8.3854   0.7855   68.387   11.997   85.560   23.144   62.076   14.029   8.9992   1.2859   7.7715   0.9026 1.227766 1.571059 
1 1 1   -8   15   45 o   9.0178   0.7753   85.383   12.473   84.682   23.591   85.654   14.694   8.8971   1.3258   9.1385   0.8040 -0.2413435 1.550511 
1 1 1   -8   15   46 o   7.1048   0.9931   59.367   13.411   41.840   20.875   71.684   17.499   5.9660   1.6788   8.2435   1.0614 -2.277557 1.986156 
1 1 1   -8   15   47 o   6.9855   1.0454   56.667   13.936   55.034   21.901   57.777   18.064   6.7989   1.6315   7.1721   1.3075 -0.3731098 2.090774 
1 1 1   -8   15   48 o   6.1859   1.1721   47.326   14.321   44.222   25.353   48.781   17.355   5.8798   1.8954   6.4919   1.3792 -0.6120906 2.344103 
1 1 1   -8   15   49 o   3.1066   0.9845  -0.9609   11.622  -2.7398   21.779  -0.2527   13.742   3.3695   1.5211   2.8436   1.2503 0.5259383 1.969009 
1 1 1   -8   15   50 o   11.446   0.7887  145.365   16.531  147.017   29.858  144.635   19.851   11.248   1.3273   11.644   0.8524 -0.3955288 1.577413 
1 1 1   -8   16    1 o   9.4009   0.6378   92.866   10.794   78.071   19.360   99.540   13.002   8.8279   1.0965   9.9738   0.6518 -1.145884 1.275637 
1 1 1   -8   16    2 o   98.338   1.3617  9660.76  253.609  9919.25  437.933  9530.34  311.080   99.237   2.2065   97.439   1.5963 1.797867 2.723376 
1 1 1   -8   16    3 o   23.886   0.5525  562.773   25.158  598.181   43.215  544.622   30.941   24.443   0.8840   23.329   0.6631 1.113953 1.105073 
1 1 1   -8   16    4 o   24.023   0.5359  562.367   24.756  632.024   42.143  525.666   30.590   25.127   0.8386   22.920   0.6673 2.206974 1.071731 
1 1 1   -8   16    5 o   46.210   0.7418  2138.12   65.115  2142.12  111.138  2136.03   80.350   46.231   1.2020   46.190   0.8698 0.4085541E-01 1.483685 
1 1 1   -8   16    6 o   90.655   1.0404  8249.44  188.580  8427.08  265.684  8069.08  267.712   91.644   1.4495   89.667   1.4928 1.976944 2.080791 
1 1 1   -8   16    7 o   31.177   0.4950  977.609   30.715  1055.73   42.625  893.236   44.298   32.480   0.6562   29.873   0.7414 2.606968 0.9900959 
1 1 1   -8   16    8 o   15.620   0.4206  245.309   13.048  255.708   17.670  232.839   19.349   15.987   0.5526   15.254   0.6343 0.7328949 0.8412364 
1 1 1   -8   16    9 o   44.298   0.5870  1964.30   51.974  1953.34   72.145  1976.12   74.939   44.171   0.8167   44.426   0.8434 -0.2550392 1.174001 
1 1 1   -8   16   10 o   41.728   0.5654  1746.76   47.080  1820.77   65.411  1667.21   67.815   42.649   0.7669   40.807   0.8309 1.841759 1.130715 
1 1 1   -8   16   11 o   45.036   0.7101  2021.56   61.209  2066.64  103.275  1997.15   75.995   45.410   1.1372   44.662   0.8508 0.7481384 1.420192 
1 1 1   -8   16   12 o   15.335   0.4876  229.611   14.757  273.520   23.274  200.089   19.084   16.531   0.7039   14.140   0.6748 2.391575 0.9751515 
1 1 1   -8   16   13 o   4.4286   0.8078   19.638   7.1446   25.328   11.305   15.854   9.2193   4.9276   1.1654   3.9297   1.1191 0.9979086 1.615699 
1 1 1   -8   16   14 o   45.265   0.7072  2008.62   61.153  2202.06  105.200  1909.89   75.156   46.863   1.1224   43.668   0.8605 3.195091 1.414350 
1 1 1   -8   16   15 o   52.305   0.8109  2761.19   79.498  2794.72   97.116  2693.10  138.406   52.816   0.9194   51.793   1.3361 1.022682 1.621888 
1 1 1   -8   16   16 o   68.235   1.0179  4771.06  129.540  4948.41  158.650  4416.31  224.381   70.239   1.1294   66.230   1.6939 4.008385 2.035899 
1 1 1   -8   16   17 o   28.554   0.5590  811.769   30.393  801.034   37.493  832.344   51.905   28.287   0.6627   28.821   0.9005 -0.5338726 1.118072 
1 1 1   -8   16   18 o   45.117   0.7235  2043.23   61.792  2047.55   76.037  2034.83  106.038   45.208   0.8410   45.027   1.1775 0.1807175 1.446964 
1 1 1   -8   16   19 o   39.435   0.5477  1558.01   43.194  1578.39   61.286  1537.90   60.887   39.692   0.7720   39.179   0.7770 0.5129128 1.095356 
1 1 1   -8   16   20 o   21.464   0.4409  460.818   18.913  482.359   27.292  440.914   26.234   21.946   0.6218   20.982   0.6252 0.9641609 0.8817300 
1 1 1   -8   16   21 o   57.273   0.7051  3293.60   80.765  3304.01  114.475  3283.28  113.966   57.363   0.9978   57.183   0.9965 0.1799583 1.410190 
1 1 1   -8   16   22 o   27.475   0.4721  756.511   25.936  750.979   36.898  761.913   36.464   27.375   0.6739   27.575   0.6612 -0.1996517 0.9441059 
1 1 1   -8   16   23 o   46.748   0.6142  2194.71   57.416  2152.77   81.452  2236.13   80.947   46.302   0.8796   47.195   0.8576 -0.8927498 1.228454 
1 1 1   -8   16   24 o   14.478   0.4687  210.707   13.536  197.214   19.404  223.496   18.891   14.023   0.6918   14.932   0.6326 -0.9086809 0.9374418 
1 1 1   -8   16   25 o   32.750   0.5074  1076.05   33.232  1093.12   47.354  1059.48   46.647   33.006   0.7173   32.494   0.7178 0.5119934 1.014785 
1 1 1   -8   16   26 o   15.355   0.6007  233.887   17.027  229.218   20.371  244.710   31.016   15.117   0.6738   15.592   0.9946 -0.4751425 1.201323 
1 1 1   -8   16   27 o   17.369   0.6126  312.740   19.330  327.303   23.255  280.188   34.768   18.065   0.6437   16.674   1.0426 1.390734 1.225263 
1 1 1   -8   16   28 o   37.817   0.6745  1415.19   48.130  1365.71   58.536  1518.45   84.563   36.859   0.7941   38.775   1.0904 -1.916779 1.348906 
1 1 1   -8   16   29 o   16.646   0.5963  293.137   18.376  236.566   30.922  324.022   22.848   15.320   1.0092   17.972   0.6356 -2.652238 1.192690 
1 1 1   -8   16   30 o   20.787   0.6769  436.799   27.979  446.647   37.852  424.937   41.543   21.056   0.8988   20.518   1.0124 0.5383129 1.353788 
1 1 1   -8   16   31 o   16.263   0.7007  268.527   22.570  278.498   30.245  255.995   33.906   16.618   0.9100   15.908   1.0657 0.7101974 1.401329 
1 1 1   -8   16   32 o   6.1855   0.9861   49.222   12.484   65.327   14.792   9.3563   23.273   8.0459   0.9193   4.3251   1.7449 3.720784 1.972239 
1 1 1   -8   16   33 o   26.996   0.7057  732.823   38.102  732.823   38.102   0.0000   0.0000   26.996   0.7057  ?   ?       ?      ? 
1 1 1   -8   16   34 o   29.771   0.6333  876.779   35.413  844.596   42.860  946.021   62.867   28.970   0.7397   30.571   1.0282 -1.600544 1.266659 
1 1 1   -8   16   35 o   20.453   0.6264  424.301   23.382  417.763   42.780  427.086   27.922   20.298   1.0538   20.607   0.6775 -0.3084812 1.252768 
1 1 1   -8   16   36 o   7.9781   0.8860   59.722   13.111   79.526   24.721   51.971   15.466   8.8028   1.4042   7.1535   1.0810 1.649219 1.772070 
1 1 1   -8   16   37 o   6.7381   1.0729   45.667   13.040   56.616   24.623   41.398   15.373   7.2255   1.7273   6.2507   1.2730 0.9747772 2.145708 
1 1 1   -8   16   38 o   6.2416   0.9884   39.647   11.926   30.018   15.244   54.841   19.148   5.3003   1.4124   7.1829   1.3831 -1.882571 1.976847 
1 1 1   -8   16   39 o   8.6603   0.9408   79.650   15.573   70.114   23.490   87.128   20.801   8.0922   1.5069   9.2283   1.1270 -1.136163 1.881695 
1 1 1   -8   16   40 f   5.5576   1.1740   32.702   14.004   39.144   21.294   27.794   18.588   5.9827   1.6998   5.1324   1.6197 0.8503594 2.347902 
1 1 1   -8   16   41 o   7.2617   0.9304   55.644   11.677   56.587   22.564   55.299   13.646   7.1659   1.6133   7.3576   0.9274 -0.1917253 1.860828 
1 1 1   -8   16   42 o   13.231   0.6240  177.046   14.771  183.431   28.238  174.641   17.332   13.329   1.0592   13.133   0.6599 0.1964378 1.247974 
1 1 1   -8   16   43 o   8.3085   0.8953   79.517   12.082   61.845   23.358   85.972   14.117   7.4327   1.6173   9.1843   0.7686 -1.751584 1.790613 
1 1 1   -8   16   44 o   10.519   0.7253  119.814   13.265  104.469   25.204  125.693   15.600   9.9285   1.2693   11.110   0.7021 -1.181648 1.450535 
1 1 1   -8   16   45 f   3.0220   0.9418  -1.0344   9.8551  -0.4211   19.316  -1.2502   11.459   3.4147   1.4923   2.6292   1.1492 0.7854736 1.883519 
1 1 1   -8   16   46 o   3.2961   0.9474   7.0299   9.6079  -2.1542   18.005   10.686   11.361   3.1917   1.4159   3.4005   1.2590 -0.2087979 1.894700 
1 1 1   -8   16   47 o   12.000   0.7098  149.269   16.770  174.089   26.744  133.184   21.529   12.771   1.0470   11.228   0.9587 1.543406 1.419643 
1 1 1   -8   16   48 o   3.3946   1.0227   4.1531   12.699 -15.3223   23.155   12.530   15.186   3.1021   1.4585   3.6872   1.4339 -0.5850911 2.045329 
1 1 1   -8   16   49 o   4.0822   1.1337   14.153   12.143   28.562   23.892   9.1350   14.100   4.7950   1.8153   3.3694   1.3586 1.425548 2.267352 
1 1 1   -8   17    1 o   22.851   0.4658  521.809   21.243  571.871   30.642  475.480   29.477   23.905   0.6409   21.797   0.6762 2.108458 0.9316581 
1 1 1   -8   17    2 o   44.478   0.6099  1981.68   54.195  2098.95   76.921  1866.10   76.368   45.786   0.8400   43.169   0.8845 2.617275 1.219831 
1 1 1   -8   17    3 o   60.835   0.7489  3710.11   91.049  3887.41  128.823  3533.15  128.702   62.291   1.0340   59.380   1.0837 2.911537 1.497898 
1 1 1   -8   17    4 o   41.681   0.5782  1739.78   48.192  1775.46   67.930  1703.63   68.379   42.112   0.8065   41.250   0.8288 0.8619919 1.156487 
1 1 1   -8   17    5 o   33.034   0.5071  1093.14   33.474  1128.95   46.932  1056.07   47.756   33.585   0.6987   32.482   0.7351 1.103611 1.014193 
1 1 1   -8   17    6 o   48.356   0.6331  2343.97   61.163  2427.58   85.692  2257.13   87.327   49.238   0.8702   47.474   0.9197 1.763779 1.266141 
1 1 1   -8   17    7 o   47.058   0.6165  2220.02   57.945  2290.80   80.798  2145.07   83.144   47.833   0.8446   46.283   0.8982 1.550106 1.232936 
1 1 1   -8   17    8 o   51.635   0.6528  2670.60   67.374  2686.52   93.877  2653.69   96.749   51.795   0.9062   51.475   0.9398 0.3201790 1.305542 
1 1 1   -8   17    9 o   63.060   0.7659  3990.40   96.463  4151.35  134.861  3821.78  138.033   64.368   1.0476   61.752   1.1176 2.616169 1.531832 
1 1 1   -8   17   10 o   63.931   0.7638  4096.01   97.639  4083.65  136.508  4108.96  139.713   63.834   1.0692   64.029   1.0910 -0.1946335 1.527618 
1 1 1   -8   17   11 o   43.955   0.7061  1940.67   59.268  1920.38   99.696  1951.76   73.706   43.763   1.1390   44.147   0.8348 -0.3834953 1.412185 
1 1 1   -8   17   12 o   53.500   0.8136  2876.92   82.721  2849.52  140.630  2891.41  102.287   53.281   1.3197   53.719   0.9521 -0.4385605 1.627289 
1 1 1   -8   17   13 o   48.068   0.7566  2313.80   69.052  2324.46  118.034  2308.25   85.141   48.133   1.2261   48.002   0.8868 0.1302528 1.513240 
1 1 1   -8   17   14 o   33.212   0.5961  1084.07   37.868  1175.08   64.824  1036.93   46.657   34.243   0.9465   32.181   0.7249 2.061764 1.192227 
1 1 1   -8   17   15 o   76.142   1.2604  5845.61  191.876  6006.31  271.127  5684.37  271.580   77.200   1.7560   75.085   1.8085 2.115135 2.520754 
1 1 1   -8   17   16 o   19.817   0.5558  414.389   20.252  455.401   24.982  335.769   34.589   21.331   0.5856   18.303   0.9449 3.027769 1.111643 
1 1 1   -8   17   17 o   36.842   0.6638  1396.34   45.635  1467.16   56.133  1258.30   78.369   38.274   0.7333   35.410   1.1066 2.863613 1.327507 
1 1 1   -8   17   18 o   71.396   0.8383  5123.39  119.699  5200.57  169.324  5046.28  169.236   71.936   1.1769   70.856   1.1942 1.080307 1.676681 
1 1 1   -8   17   19 o   42.236   0.5724  1788.49   48.353  1814.98   68.547  1762.24   68.216   42.548   0.8055   41.924   0.8136 0.6238403 1.144880 
1 1 1   -8   17   20 o   13.358   0.4528  178.720   12.091  179.680   17.377  177.819   16.834   13.392   0.6488   13.323   0.6318 0.6890965E-01 0.9055333 
1 1 1   -8   17   21 o   28.110   0.4731  791.930   26.592  789.659   37.869  794.139   37.351   28.070   0.6745   28.151   0.6634 -0.8051491E-01 0.9461131 
1 1 1   -8   17   22 o   33.250   0.5070  1109.02   33.707  1086.92   47.890  1130.72   47.450   32.920   0.7274   33.580   0.7065 -0.6596260 1.014017 
1 1 1   -8   17   23 o   24.402   0.4627  597.546   22.559  570.400   32.032  624.260   31.776   23.850   0.6715   24.954   0.6367 -1.104090 0.9253713 
1 1 1   -8   17   24 o   35.699   0.5302  1279.22   37.855  1278.25   53.826  1280.17   53.249   35.685   0.7542   35.713   0.7455 -0.2831650E-01 1.060470 
1 1 1   -8   17   25 o   10.519   0.5299  111.050   11.148  112.399   15.800  109.713   15.730   10.582   0.7465   10.455   0.7523 0.1275072 1.059832 
1 1 1   -8   17   26 o   20.209   0.5737  400.566   21.694  383.750   26.132  437.859   38.915   19.558   0.6681   20.860   0.9328 -1.301529 1.147338 
1 1 1   -8   17   27 o   14.177   0.6274  197.291   16.307  190.131   19.337  214.921   30.343   13.760   0.7026   14.594   1.0395 -0.8339901 1.254709 
1 1 1   -8   17   28 o   40.556   0.7233  1673.05   54.740  1700.68   66.705  1616.07   95.788   41.134   0.8108   39.978   1.1980 1.156521 1.446614 
1 1 1   -8   17   29 o   22.313   0.6694  499.772   29.787  475.083   40.319  529.443   44.199   21.712   0.9285   22.914   0.9645 -1.201555 1.338754 
1 1 1   -8   17   30 o   17.420   0.6888  306.227   23.896  304.690   32.295  308.087   35.522   17.379   0.9291   17.461   1.0172 -0.8159256E-01 1.377648 
1 1 1   -8   17   31 o   19.865   0.6772  396.905   26.811  380.576   36.145  416.880   39.977   19.418   0.9307   20.312   0.9840 -0.8940659 1.354455 
1 1 1   -8   17   32 o   12.813   0.6232  165.267   15.364  166.751   25.520  164.423   19.242   12.843   0.9935   12.783   0.7527 0.6044006E-01 1.246435 
1 1 1   -8   17   33 o   31.644   0.5224  1007.98   33.051  987.698   47.040  1027.76   46.449   31.326   0.7508   31.962   0.7266 -0.6355324 1.044850 
1 1 1   -8   17   34 f   28.803   0.5089  834.836   29.314  837.067   41.762  832.670   41.157   28.840   0.7240   28.766   0.7154 0.7367134E-01 1.017830 
1 1 1   -8   17   35 f   15.377   0.6668  240.794   18.468  235.635   34.480  242.869   21.869   15.221   1.1326   15.533   0.7039 -0.3118992 1.333565 
1 1 1   -8   17   36 o   6.3849   1.0792   43.735   12.590   42.377   23.842   44.261   14.825   6.2792   1.8034   6.4905   1.1858 -0.2112432 2.158324 
1 1 1   -8   17   37 o   22.874   0.9208  530.252   42.124   0.0000   0.0000  530.252   42.124  ?   ?    22.874   0.9208      ?      ? 
1 1 1   -8   17   38 o   32.127   0.7301  1050.98   46.890  1097.27   67.080  1006.76   65.571   32.824   1.0218   31.429   1.0432 1.394953 1.460242 
1 1 1   -8   17   39 o   20.386   0.6621  422.280   26.963  452.323   38.960  394.662   37.354   21.085   0.9239   19.686   0.9487 1.398928 1.324263 
1 1 1   -8   17   40 o   11.247   0.7120  129.135   15.269  131.087   25.873  128.092   18.914   11.271   1.1478   11.222   0.8427 0.4939079E-01 1.423930 
1 1 1   -8   17   41 o   24.747   0.5842  633.801   25.317  602.201   48.971  645.328   29.576   24.207   1.0115   25.287   0.5848 -1.079678 1.168399 
1 1 1   -8   17   42 o   11.279   0.7352  145.427   13.749  104.916   26.399  160.505   16.105   9.9698   1.3239   12.588   0.6397 -2.617946 1.470386 
1 1 1   -8   17   43 o   12.093   0.6645  155.918   13.957  139.930   26.835  161.847   16.340   11.558   1.1609   12.629   0.6469 -1.071345 1.328992 
1 1 1   -8   17   44 o   3.4381   0.9279   8.4305   9.7983 -11.2139   18.020   16.676   11.675   2.8999   1.3372   3.9763   1.2867 -1.076428 1.855710 
1 1 1   -8   17   45 o   10.210   0.6579   97.588   12.311  139.014   23.932   82.680   14.357   11.475   1.0429   8.9463   0.8024 2.528259 1.315814 
1 1 1   -8   17   46 o   6.0205   0.9911   42.248   10.875   37.842   21.125   43.837   12.686   5.6005   1.7202   6.4404   0.9849 -0.8398957 1.982196 
1 1 1   -8   17   47 o   3.4347   0.9808   5.9409   11.605 -13.3463   19.074   17.276   14.623   2.8521   1.3354   4.0174   1.4370 -1.165318 1.961681 
1 1 1   -8   17   48 o   4.0329   1.1416   14.904   13.184   17.739   23.697   13.633   15.866   4.2958   1.7506   3.7701   1.4658 0.5257096 2.283269 
1 1 1   -8   17   49 o   7.2468   1.2043   71.595   19.134  103.667   26.346   35.793   27.835   9.3639   1.4068   5.1297   1.9552 4.234251 2.408660 
1 1 1   -8   18    1 o   51.421   0.8103  2596.19   78.585  2810.95  138.559  2494.34   95.416   52.939   1.3087   49.903   0.9560 3.035492 1.620663 
1 1 1   -8   18    2 f   57.643   0.8663  3255.40   94.589  3565.57  165.674  3105.40  115.212   59.611   1.3896   55.674   1.0347 3.937565 1.732530 
1 1 1   -8   18    3 o   35.144   0.6532  1216.05   43.222  1298.42   76.228  1177.03   52.472   35.998   1.0588   34.290   0.7651 1.707813 1.306313 
1 1 1   -8   18    4 o   57.182   0.8524  3229.79   92.436  3429.80  160.467  3130.46  113.082   58.466   1.3723   55.899   1.0115 2.566505 1.704809 
1 1 1   -8   18    5 o   37.441   0.6629  1390.01   47.087  1448.24   81.344  1360.66   57.745   38.016   1.0699   36.866   0.7832 1.149391 1.325898 
1 1 1   -8   18    6 o   38.519   0.5580  1488.85   42.886  1578.80   60.016  1395.01   61.305   39.712   0.7556   37.325   0.8212 2.386726 1.115977 
1 1 1   -8   18    7 o   19.011   0.4377  363.088   16.578  386.429   22.981  337.760   23.939   19.651   0.5847   18.370   0.6516 1.280626 0.8754561 
1 1 1   -8   18    8 o   6.9974   0.5416   49.230   7.5476   52.313   10.431   45.843   10.934   7.2288   0.7215   6.7661   0.8080 0.4627447 1.083269 
1 1 1   -8   18    9 o   39.722   0.5505  1581.21   43.665  1604.68   60.313  1555.35   63.298   40.034   0.7533   39.410   0.8031 0.6233826 1.101054 
1 1 1   -8   18   10 o   33.847   0.6033  1147.67   39.394  1146.66   64.896  1148.25   49.573   33.828   0.9592   33.866   0.7319 -0.3781128E-01 1.206543 
1 1 1   -8   18   11 o   78.559   1.1193  6234.13  166.367  6121.51  284.697  6292.54  205.014   77.944   1.8263   79.174   1.2947 -1.230148 2.238654 
1 1 1   -8   18   12 o   19.715   0.5150  395.485   19.471  365.898   31.845  413.151   24.606   19.112   0.8331   20.317   0.6056 -1.204706 1.029931 
1 1 1   -8   18   13 o   40.122   0.6608  1589.40   50.716  1694.25   86.482  1534.44   62.612   41.103   1.0520   39.140   0.7998 1.963276 1.321545 
1 1 1   -8   18   14 o   75.600   1.0963  5787.55  155.104  5857.02  189.241  5645.38  270.723   76.380   1.2388   74.819   1.8092 1.560143 2.192668 
1 1 1   -8   18   15 o   40.834   0.6828  1665.68   52.406  1653.96   63.885  1689.78   91.634   40.633   0.7861   41.034   1.1165 -0.4011269 1.365523 
1 1 1   -8   18   16 o   23.667   0.5464  567.198   24.313  579.134   29.858  543.711   41.884   24.049   0.6208   23.285   0.8994 0.7641087 1.092804 
1 1 1   -8   18   17 o   16.948   0.5076  286.167   16.548  281.924   20.662  293.759   27.637   16.778   0.6157   17.118   0.8073 -0.3395119 1.015280 
1 1 1   -8   18   18 o   38.094   0.5391  1454.87   41.057  1499.94   58.153  1410.07   57.974   38.684   0.7516   37.505   0.7729 1.179272 1.078104 
1 1 1   -8   18   19 o   18.295   0.4370  335.452   15.979  330.204   22.940  340.398   22.269   18.155   0.6318   18.435   0.6040 -0.2795391 0.8740576 
1 1 1   -8   18   20 o   18.034   0.4422  325.882   15.944  314.457   22.454  337.501   22.643   17.715   0.6338   18.353   0.6169 -0.6386166 0.8844281 
1 1 1   -8   18   21 f   26.785   0.4672  719.185   25.025  727.156   35.578  711.380   35.206   26.932   0.6605   26.638   0.6608 0.2937946 0.9343295 
1 1 1   -8   18   22 o   29.373   0.6015  850.906   33.220  821.960   40.262  912.633   58.794   28.625   0.7033   30.120   0.9760 -1.494503 1.202974 
1 1 1   -8   18   23 o   13.040   0.6029  165.904   14.517  158.458   17.278  183.786   26.774   12.568   0.6874   13.512   0.9907 -0.9441328 1.205821 
1 1 1   -8   18   24 o   31.778   0.6274  1007.89   37.338  994.812   45.296  1035.61   65.949   31.487   0.7193   32.069   1.0282 -0.5824718 1.254830 
1 1 1   -8   18   25 o   25.275   0.5893  633.789   27.816  619.343   33.584  665.347   49.638   24.844   0.6759   25.705   0.9655 -0.8609028 1.178580 
1 1 1   -8   18   26 o   46.900   0.7623  2194.98   67.474  2143.75   82.289  2300.10  117.876   46.147   0.8916   47.654   1.2368 -1.507088 1.524678 
1 1 1   -8   18   27 o   3.2263   0.9665   1.5458   10.385   5.7572   12.255  -9.1807   19.559   3.2279   1.2782   3.2247   1.4499 0.3142118E-02 1.932903 
1 1 1   -8   18   28 o   15.080   0.6090  223.357   17.134  214.005   20.585  244.447   30.913   14.596   0.7052   15.565   0.9930 -0.9691515 1.217928 
1 1 1   -8   18   29 o   16.323   0.6162  269.010   18.523  269.819   22.244  267.181   33.450   16.388   0.6787   16.259   1.0287 0.1292553 1.232399 
1 1 1   -8   18   30 o   19.920   0.5574  396.124   21.221  410.751   36.023  388.351   26.261   20.181   0.8925   19.660   0.6679 0.5213509 1.114735 
1 1 1   -8   18   31 o   4.6296   1.0586   19.477   11.152   30.167   18.059   12.888   14.178   5.3686   1.5776   3.8907   1.4119 1.477954 2.117107 
1 1 1   -8   18   32 f   22.827   0.5763  526.297   25.038  520.836   42.396  529.222   31.027   22.709   0.9335   22.945   0.6761 -0.2361488 1.152619 
1 1 1   -8   18   33 o   19.867   0.4875  397.057   19.365  391.680   27.569  402.294   27.206   19.733   0.6986   20.001   0.6801 -0.2686405 0.9749469 
1 1 1   -8   18   34 o   22.734   0.6224  514.947   26.165  541.066   47.543  503.598   31.338   23.099   1.0291   22.368   0.7005 0.7309170 1.244892 
1 1 1   -8   18   35 o   28.838   0.7216  837.826   41.621   0.0000   0.0000  837.826   41.621  ?   ?    28.838   0.7216      ?      ? 
1 1 1   -8   18   36 o   15.439   0.7324  240.365   22.615   0.0000   0.0000  240.365   22.615  ?   ?    15.439   0.7324      ?      ? 
1 1 1   -8   18   37 o   17.507   0.6677  312.190   23.292  295.667   33.820  327.098   32.125   17.051   0.9917   17.962   0.8942 -0.9114780 1.335356 
1 1 1   -8   18   38 o   23.404   0.5923  553.198   26.310  561.636   45.082  548.840   32.400   23.490   0.9596   23.318   0.6947 0.1715088 1.184693 
1 1 1   -8   18   39 o   18.073   0.6044  336.434   20.516  319.584   35.257  345.060   25.227   17.672   0.9976   18.475   0.6827 -0.8032837 1.208831 
1 1 1   -8   18   40 o   18.887   0.5626  358.152   18.841  372.383   36.607  353.024   21.974   19.070   0.9598   18.705   0.5874 0.3647060 1.125288 
1 1 1   -8   18   41 o   3.2715   0.9736   3.6176   9.7674   1.9522   19.286   4.1921   11.328   3.5695   1.5250   2.9735   1.2109 0.5960007 1.947278 
1 1 1   -8   18   42 o   5.5161   1.0029   35.396   10.742   24.004   21.244   39.309   12.451   4.8680   1.7330   6.1643   1.0099 -1.296314 2.005768 
1 1 1   -8   18   43 o   7.8202   0.8754   67.242   11.379   62.288   22.381   68.970   13.214   7.4384   1.5545   8.2019   0.8056 -0.7634735 1.750835 
1 1 1   -8   18   44 o   5.2718   0.9477   35.417   10.458   12.167   20.694   43.392   12.120   4.0873   1.6466   6.4564   0.9386 -2.369146 1.895340 
1 1 1   -8   18   45 o   3.2094   0.9639   2.4150   9.5622   9.4467   18.838  -0.0257   11.098   3.7851   1.5538   2.6337   1.1413 1.151344 1.927872 
1 1 1   -8   18   46 o   7.2019   0.9082   58.375   11.087   57.106   21.662   58.826   12.906   6.9084   1.5993   7.4953   0.8609 -0.5869379 1.816349 
1 1 1   -8   18   47 o   13.355   0.7437  196.423   18.581  182.832   31.689  203.543   22.937   12.798   1.2381   13.913   0.8243 -1.115032 1.487406 
1 1 1   -8   18   48 o   7.7252   0.9891   64.928   14.446   99.192   24.671   47.052   17.820   9.2527   1.3332   6.1978   1.4614 3.054940 1.978141 
1 1 1   -8   19    1 o   12.570   0.4641  157.450   11.642  171.250   17.113  145.558   15.886   13.080   0.6541   12.059   0.6587 1.021116 0.9282939 
1 1 1   -8   19    2 o   21.859   0.5542  466.096   22.679  513.234   40.719  444.897   27.306   22.635   0.8995   21.083   0.6476 1.551828 1.108346 
1 1 1   -8   19    3 o   26.480   0.6053  707.452   29.697  688.574   52.818  716.179   35.911   26.212   1.0075   26.748   0.6713 -0.5366325 1.210659 
1 1 1   -8   19    4 o   48.649   0.7591  2327.39   70.126  2515.14  121.855  2234.42   85.749   50.070   1.2168   47.227   0.9078 2.843159 1.518175 
1 1 1   -8   19    5 o   64.214   0.9367  4091.75  114.139  4288.48  197.302  3992.80  139.930   65.324   1.5102   63.104   1.1087 2.219841 1.873491 
1 1 1   -8   19    6 o   18.802   0.5304  354.664   19.036  351.615   32.066  356.323   23.655   18.736   0.8557   18.868   0.6268 -0.1321297 1.060752 
1 1 1   -8   19    7 o   55.926   0.8433  3092.37   90.256  3292.18  153.742  2987.30  111.491   57.261   1.3425   54.592   1.0211 2.668968 1.686696 
1 1 1   -8   19    8 o   55.942   0.8534  3141.74   91.014  3135.38  153.975  3145.15  112.836   55.870   1.3780   56.015   1.0072 -0.1451836 1.706840 
1 1 1   -8   19    9 o   49.170   0.7657  2417.81   72.182  2448.63  121.048  2400.80   89.918   49.392   1.2254   48.947   0.9185 0.4453163 1.531407 
1 1 1   -8   19   10 o   32.406   0.5916  1052.89   37.045  1048.73   60.750  1055.35   46.740   32.348   0.9390   32.465   0.7199 -0.1169281 1.183197 
1 1 1   -8   19   11 o   54.782   0.8386  3048.79   87.059  2894.00  147.182  3132.09  107.973   53.666   1.3713   55.898   0.9658 -2.231842 1.677248 
1 1 1   -8   19   12 o   26.887   0.5639  734.958   28.878  687.539   48.112  761.662   36.105   26.192   0.9185   27.582   0.6545 -1.390968 1.127805 
1 1 1   -8   19   13 o   54.744   0.8255  2970.77   86.158  3134.95  147.669  2886.03  106.087   55.844   1.3222   53.643   0.9888 2.201042 1.651018 
1 1 1   -8   19   14 o   39.390   0.7052  1593.88   51.205  1657.25   62.147  1459.91   90.360   40.667   0.7641   38.113   1.1854 2.553577 1.410333 
1 1 1   -8   19   15 o   39.533   0.6624  1541.34   49.386  1490.18   60.042  1648.35   86.837   38.557   0.7786   40.509   1.0718 -1.951977 1.324768 
1 1 1   -8   19   16 o   52.295   0.8057  2736.96   79.405  2712.72   97.019  2786.12  138.199   51.991   0.9330   52.598   1.3137 -0.6070442 1.611335 
1 1 1   -8   19   17 o   37.414   0.5366  1403.62   40.149  1428.67   56.659  1378.36   56.901   37.751   0.7504   37.078   0.7673 0.6727600 1.073281 
1 1 1   -8   19   18 o   39.570   0.7023  1610.90   51.562  1680.21   62.980  1469.99   89.799   40.930   0.7694   38.210   1.1751 2.720615 1.404529 
1 1 1   -8   19   19 o   49.647   0.7841  2462.54   73.397  2425.02   89.588  2539.15  128.004   49.131   0.9117   50.163   1.2759 -1.032295 1.568147 
1 1 1   -8   19   20 o   25.640   0.5794  655.059   27.715  646.341   33.507  673.947   49.319   25.390   0.6598   25.890   0.9525 -0.4999104 1.158704 
1 1 1   -8   19   21 o   24.199   0.5812  589.489   26.063  591.643   31.455  584.773   46.553   24.290   0.6475   24.108   0.9655 0.1818714 1.162497 
1 1 1   -8   19   22 o   42.008   0.7175  1774.18   56.587  1769.24   68.988  1784.34   98.928   41.968   0.8219   42.048   1.1764 -0.7994080E-01 1.435059 
1 1 1   -8   19   23 o   32.750   0.6282  1065.02   38.668  1040.35   46.960  1116.98   68.146   32.197   0.7293   33.304   1.0231 -1.107140 1.256403 
1 1 1   -8   19   24 o   6.8913   0.6940   49.314   9.0936   37.513   12.931   60.862   12.791   6.0016   1.1184   7.7810   0.8219 -1.779463 1.387966 
1 1 1   -8   19   25 o   41.670   0.5784  1747.21   48.172  1697.15   68.590  1795.94   67.670   41.076   0.8349   42.265   0.8006 -1.188519 1.156707 
1 1 1   -8   19   26 o   7.3152   0.6744   53.997   9.7991   62.192   14.022   46.174   13.700   7.8620   0.8917   6.7683   1.0121 1.093706 1.348873 
1 1 1   -8   19   27 o   12.056   0.6955  154.653   14.859  165.612   17.732  128.819   27.225   12.840   0.6905   11.273   1.2076 1.567642 1.391071 
1 1 1   -8   19   28 o   18.184   0.6012  332.753   20.204  332.198   24.304  333.997   36.350   18.185   0.6683   18.183   0.9995 0.1590729E-02 1.202345 
1 1 1   -8   19   29 o   20.732   0.5915  423.300   23.033  405.754   27.848  461.298   40.982   20.092   0.6930   21.372   0.9588 -1.280964 1.183007 
1 1 1   -8   19   30 o   29.213   0.6085  869.070   33.602  833.130   57.219  887.988   41.514   28.707   0.9966   29.719   0.6984 -1.012426 1.216992 
1 1 1   -8   19   31 o   19.286   0.6426  376.361   24.723  349.927   35.271  401.894   34.664   18.611   0.9476   19.961   0.8683 -1.350426 1.285248 
1 1 1   -8   19   32 o   13.819   0.6857  193.245   18.939  189.378   27.106  196.933   26.472   13.681   0.9906   13.958   0.9483 -0.2770386 1.371343 
1 1 1   -8   19   33 o   21.671   0.5799  476.360   23.906  465.355   40.379  482.299   29.664   21.447   0.9414   21.895   0.6774 -0.4481964 1.159780 
1 1 1   -8   19   34 o   19.522   0.6905  383.655   26.959   0.0000   0.0000  383.655   26.959  ?   ?    19.522   0.6905      ?      ? 
1 1 1   -8   19   35 o   34.138   0.7649  1176.02   52.221   0.0000   0.0000  1176.02   52.221  ?   ?    34.138   0.7649      ?      ? 
1 1 1   -8   19   36 o   22.073   0.6962  491.216   30.735   0.0000   0.0000  491.216   30.735  ?   ?    22.073   0.6962      ?      ? 
1 1 1   -8   19   37 o   9.1667   0.9422   88.664   16.565  106.674   23.476   70.808   23.376   10.201   1.1506   8.1320   1.4923 2.069514 1.884370 
1 1 1   -8   19   38 o   16.099   0.6175  265.459   18.876  257.857   31.932  269.542   23.402   15.876   1.0057   16.322   0.7169 -0.4466038 1.235048 
1 1 1   -8   19   39 o   8.2976   0.9081   81.726   12.122   55.583   23.013   91.765   14.261   7.0837   1.6543   9.5115   0.7497 -2.427854 1.816281 
1 1 1   -8   19   40 o   13.620   0.6342  199.327   14.897  170.571   28.593  210.040   17.453   12.826   1.1147   14.415   0.6054 -1.588635 1.268452 
1 1 1   -8   19   41 o   14.984   0.6079  235.703   15.859  217.872   30.679  242.205   18.527   14.497   1.0581   15.472   0.5987 -0.9756393 1.215783 
1 1 1   -8   19   42 f   10.752   0.7547  134.340   13.298   94.229   25.644  149.094   15.552   9.3858   1.3661   12.118   0.6417 -2.731807 1.509326 
1 1 1   -8   19   43 o   5.9626   0.9697   45.249   10.935   23.195   21.117   53.329   12.782   4.7457   1.7230   7.1795   0.8902 -2.433818 1.939345 
1 1 1   -8   19   44 o   5.4808   0.9763   36.310   10.339   25.440   20.233   40.152   12.028   4.7853   1.6925   6.1764   0.9737 -1.391064 1.952628 
1 1 1   -8   19   45 o   3.6681   0.9649   12.918   9.8798  -2.6028   19.137   18.559   11.536   3.2494   1.4495   4.0868   1.2739 -0.8373923 1.929711 
1 1 1   -8   19   46 o   4.7498   1.0469   25.866   10.226   27.960   19.826   25.107   11.936   4.8326   1.6778   4.6670   1.2526 0.1656961 2.093846 
1 1 1   -8   19   47 o   7.6492   0.9624   63.870   11.687   76.239   25.913   60.711   13.095   7.7391   1.7189   7.5593   0.8661 0.1797590 1.924771 
1 1 1   -8   20    1 o   67.570   0.8114  4580.74  109.602  4768.45  155.753  4396.62  154.259   68.945   1.1295   66.195   1.1652 2.749352 1.622812 
1 1 1   -8   20    2 o   36.620   0.5389  1342.50   39.459  1375.69   56.370  1310.60   55.253   37.064   0.7604   36.176   0.7637 0.8876686 1.077718 
1 1 1   -8   20    3 f   57.230   0.7186  3284.25   82.217  3407.70  116.551  3161.98  115.996   58.303   0.9995   56.157   1.0328 2.146122 1.437264 
1 1 1   -8   20    4 f   52.315   0.6722  2744.33   70.291  2845.00   99.276  2643.13   99.538   53.280   0.9316   51.351   0.9692 1.929672 1.344362 
1 1 1   -8   20    5 o   37.208   0.5425  1387.54   40.343  1434.39   56.695  1339.48   57.419   37.846   0.7490   36.570   0.7851 1.276016 1.085049 
1 1 1   -8   20    6 o   19.420   0.4449  378.490   17.236  402.790   24.106  353.075   24.653   20.060   0.6008   18.780   0.6564 1.280432 0.8898431 
1 1 1   -8   20    7 o   22.247   0.4483  499.266   19.795  547.253   27.321  446.237   28.721   23.383   0.5842   21.112   0.6802 2.271416 0.8966441 
1 1 1   -8   20    8 o   24.460   0.5385  598.410   25.587  602.606   41.518  595.840   32.490   24.525   0.8464   24.396   0.6659 0.1293812 1.076970 
1 1 1   -8   20    9 o   17.226   0.4986  298.833   16.849  287.985   26.281  306.404   21.955   16.956   0.7750   17.495   0.6275 -0.5388317 0.9971526 
1 1 1   -8   20   10 o   12.798   0.5018  165.184   12.750  151.501   18.690  177.096   17.438   12.298   0.7599   13.299   0.6556 -1.001259 1.003622 
1 1 1   -8   20   11 o   38.672   0.6648  1519.91   48.961  1433.50   81.775  1568.19   61.128   37.785   1.0821   39.559   0.7726 -1.774525 1.329630 
1 1 1   -8   20   12 o   17.189   0.5169  300.242   17.129  279.523   27.723  313.036   21.785   16.697   0.8302   17.680   0.6161 -0.9830189 1.033815 
1 1 1   -8   20   13 o   25.793   0.6537  665.501   33.668  629.054   46.102  707.154   49.285   25.039   0.9206   26.547   0.9283 -1.508152 1.307356 
1 1 1   -8   20   14 o   25.866   0.9109  671.375   47.121  671.375   47.121   0.0000   0.0000   25.866   0.9109  ?   ?       ?      ? 
1 1 1   -8   20   15 o   40.277   1.1282  1631.58   90.880  1631.58   90.880   0.0000   0.0000   40.277   1.1282  ?   ?       ?      ? 
1 1 1   -8   20   16 o   11.812   0.9018  140.092   21.305  140.092   21.305   0.0000   0.0000   11.812   0.9018  ?   ?       ?      ? 
1 1 1   -8   20   17 o   43.525   0.7529  1956.13   60.889  2051.18   74.587  1766.24  105.425   45.205   0.8250   41.845   1.2597 3.360851 1.505816 
1 1 1   -8   20   18 o   20.960   0.5767  453.706   22.696  481.512   28.172  402.285   38.311   21.917   0.6427   20.003   0.9576 1.913767 1.153329 
1 1 1   -8   20   19 o   26.736   0.5990  719.922   30.004  723.367   36.572  712.828   52.477   26.856   0.6809   26.616   0.9858 0.2393761 1.198080 
1 1 1   -8   20   20 o   17.184   0.4445  296.076   15.275  292.001   21.550  300.189   21.653   17.065   0.6314   17.303   0.6257 -0.2380180 0.8889199 
1 1 1   -8   20   21 o   20.173   0.4495  408.537   18.107  383.261   25.669  433.573   25.546   19.549   0.6565   20.797   0.6142 -1.247259 0.8990141 
1 1 1   -8   20   22 o   26.597   0.4729  710.280   25.130  679.082   35.710  740.887   35.371   26.015   0.6863   27.178   0.6507 -1.162720 0.9457793 
1 1 1   -8   20   23 o   16.427   0.4534  270.903   14.888  264.376   21.228  277.221   20.885   16.231   0.6539   16.623   0.6282 -0.3918686 0.9067777 
1 1 1   -8   20   24 o   14.954   0.4636  224.605   13.849  212.835   19.620  236.293   19.551   14.562   0.6737   15.346   0.6370 -0.7845249 0.9271591 
1 1 1   -8   20   25 o   12.114   0.4995  147.298   12.100  149.477   17.324  145.223   16.908   12.202   0.7099   12.027   0.7029 0.1744213 0.9990266 
1 1 1   -8   20   26 o   12.717   0.5037  163.174   12.755  148.066   18.238  177.635   17.844   12.135   0.7515   13.299   0.6709 -1.163994 1.007401 
1 1 1   -8   20   27 o   34.602   0.5287  1205.20   36.556  1165.48   52.197  1243.44   51.213   34.037   0.7668   35.167   0.7281 -1.130337 1.057420 
1 1 1   -8   20   28 o   24.753   0.6077  615.576   28.094  611.970   34.062  623.249   49.682   24.674   0.6902   24.831   1.0004 -0.1563148 1.215421 
1 1 1   -8   20   29 o   20.299   0.6119  415.827   22.912  416.388   27.542  414.567   41.289   20.354   0.6766   20.244   1.0198 0.1095829 1.223798 
1 1 1   -8   20   30 o   14.307   0.6739  215.023   17.335  227.110   20.781  187.372   31.431   15.029   0.6914   13.584   1.1569 1.444684 1.347754 
1 1 1   -8   20   31 o   5.4989   1.0182   33.239   11.294   24.987   18.697   37.979   14.171   4.9933   1.6292   6.0044   1.2216 -1.011154 2.036313 
1 1 1   -8   20   32 o   25.164   0.5994  649.575   28.421  607.320   48.363  671.866   35.127   24.486   0.9875   25.842   0.6797 -1.355116 1.198824 
1 1 1   -8   20   33 o   13.633   0.7448  187.295   20.308   0.0000   0.0000  187.295   20.308  ?   ?    13.633   0.7448      ?      ? 
1 1 1   -8   20   34 o   25.643   0.5781  660.974   29.647   0.0000   0.0000  660.974   29.647  ?   ?    25.643   0.5781      ?      ? 
1 1 1   -8   20   35 o   11.882   0.8036  142.704   19.097   0.0000   0.0000  142.704   19.097  ?   ?    11.882   0.8036      ?      ? 
1 1 1   -8   20   36 o   17.358   0.6026  309.164   19.755  293.503   33.591  317.444   24.425   16.978   0.9893   17.739   0.6885 -0.7609177 1.205256 
1 1 1   -8   20   37 o   13.731   0.6493  196.922   16.795  176.678   28.207  208.040   20.903   13.124   1.0747   14.339   0.7289 -1.215012 1.298560 
1 1 1   -8   20   38 o   13.623   0.6752  200.975   16.923  157.326   28.397  225.016   21.074   12.339   1.1507   14.907   0.7068 -2.567987 1.350437 
1 1 1   -8   20   39 o   7.8399   0.9016   69.272   11.908   56.677   22.354   74.263   14.071   7.1451   1.6036   8.5347   0.8244 -1.389665 1.803112 
1 1 1   -8   20   40 o   8.5326   0.8947   87.204   12.264   58.484   22.995   98.620   14.497   7.2202   1.6309   9.8450   0.7363 -2.624843 1.789423 
1 1 1   -8   20   41 o   10.271   0.7095  111.704   12.890  103.970   24.331  114.722   15.198   9.9300   1.2251   10.613   0.7160 -0.6826792 1.419013 
1 1 1   -8   20   42 o   3.8385   1.0136   7.3065   10.061   26.823   19.080  -0.2095   11.840   4.9442   1.6473   2.7328   1.1815 2.211416 2.027222 
1 1 1   -8   20   43 o   8.4466   0.7573   72.338   11.521   83.627   22.248   68.202   13.467   8.7808   1.2669   8.1124   0.8300 0.6683846 1.514565 
1 1 1   -8   20   44 o   7.7899   0.8844   70.217   11.404   60.015   21.992   73.970   13.338   7.1329   1.5829   8.4469   0.7895 -1.314013 1.768895 
1 1 1   -8   20   45 o   5.4906   1.0084   34.257   10.257   38.158   19.939   32.852   11.962   5.5700   1.6629   5.4112   1.1412 0.1587100 2.016849 
1 1 1   -8   20   46 f   5.0603   1.1106   23.420   10.512   51.138   23.889   16.765   11.706   6.2526   1.8079   3.8679   1.2904 2.384748 2.221183 
1 1 1   -8   20   47 o   7.5619   1.0305   83.202   12.125   45.403   26.180   93.524   13.680   5.6781   1.9296   9.4458   0.7242 -3.767687 2.061011 
1 1 1   -8   21    1 o   21.163   0.4564  447.654   19.297  463.491   28.137  433.590   26.515   21.516   0.6539   20.811   0.6371 0.7049351 0.9128911 
1 1 1   -8   21    2 o   43.928   0.6001  1933.20   52.714  1965.01   75.184  1902.44   73.931   44.283   0.8489   43.572   0.8484 0.7107468 1.200156 
1 1 1   -8   21    3 o   29.912   0.4957  895.758   29.652  908.626   42.424  883.467   41.460   30.122   0.7042   29.702   0.6979 0.4195728 0.9914730 
1 1 1   -8   21    4 o   40.786   0.5744  1669.24   46.749  1797.40   66.121  1541.14   66.107   42.357   0.7805   39.216   0.8429 3.141460 1.148744 
1 1 1   -8   21    5 o   33.946   0.5174  1154.13   35.124  1141.18   49.284  1167.51   50.070   33.753   0.7301   34.140   0.7333 -0.3869095 1.034765 
1 1 1   -8   21    6 f   39.037   0.5508  1527.97   42.970  1559.11   59.977  1495.12   61.593   39.448   0.7602   38.626   0.7973 0.8216515 1.101640 
1 1 1   -8   21    7 o   24.822   0.4583  618.313   22.684  636.483   31.191  597.912   33.051   25.211   0.6186   24.432   0.6764 0.7791119 0.9165831 
1 1 1   -8   21    8 o   9.6379   0.4617   93.298   8.8064   94.924   11.696   91.169   13.382   9.7363   0.6006   9.5394   0.7014 0.1968565 0.9234375 
1 1 1   -8   21    9 o   19.928   0.5791  400.223   22.875  415.414   30.715  381.302   34.277   20.359   0.7543   19.498   0.8790 0.8615208 1.158290 
1 1 1   -8   21   10 o   23.984   0.6040  578.499   28.872  600.383   39.679  553.875   42.089   24.471   0.8108   23.497   0.8956 0.9736862 1.208094 
1 1 1   -8   21   11 o   36.811   0.7376  1361.05   54.296  1350.77   76.143  1371.67   77.447   36.671   1.0382   36.952   1.0480 -0.2810326 1.475142 
1 1 1   -8   21   12 o   41.872   0.8041  1763.18   67.338  1747.79   94.937  1778.76   95.526   41.688   1.1387   42.056   1.1357 -0.3683319 1.608228 
1 1 1   -8   21   13 o   15.020   0.6197  225.999   18.615  225.999   18.615   0.0000   0.0000   15.020   0.6197  ?   ?       ?      ? 
1 1 1   -8   21   14 o   18.976   0.8585  361.459   32.582  361.459   32.582   0.0000   0.0000   18.976   0.8585  ?   ?       ?      ? 
1 1 1   -8   21   15 o   24.087   0.9152  582.887   44.088  582.887   44.088   0.0000   0.0000   24.087   0.9152  ?   ?       ?      ? 
1 1 1   -8   21   16 o   22.380   0.5546  502.284   23.329  503.878   40.677  501.502   28.478   22.392   0.9083   22.367   0.6366 0.2497482E-01 1.109162 
1 1 1   -8   21   17 o   14.207   0.5257  194.900   14.197  226.917   24.966  179.598   17.260   15.031   0.8305   13.384   0.6448 1.647075 1.051415 
1 1 1   -8   21   18 o   18.782   0.5587  356.386   19.598  348.215   34.360  360.326   23.859   18.607   0.9233   18.957   0.6293 -0.3498039 1.117361 
1 1 1   -8   21   19 o   44.206   0.7463  1972.29   61.559  1957.84  108.522  1979.14   74.748   44.028   1.2324   44.384   0.8421 -0.3559761 1.492615 
1 1 1   -8   21   20 o   3.1506   0.8225   0.7391   7.5999   18.148   12.776  -8.7944   9.4545   4.2604   1.3426   2.0408   0.9505 2.219561 1.645003 
1 1 1   -8   21   21 o   33.714   0.6551  1150.56   40.868  1127.38   72.929  1161.17   49.343   33.422   1.0911   34.006   0.7255 -0.5845909 1.310246 
1 1 1   -8   21   22 o   18.472   0.5858  350.288   19.709  325.690   35.658  361.108   23.650   17.972   0.9920   18.972   0.6233 -0.9993134 1.171574 
1 1 1   -8   21   23 o   19.617   0.4721  386.458   18.450  382.466   27.263  389.831   25.059   19.520   0.6983   19.713   0.6356 -0.1934109 0.9442793 
1 1 1   -8   21   24 o   9.6323   0.5883   95.472   11.008   82.722   17.050  104.588   14.416   9.0601   0.9409   10.205   0.7064 -1.144432 1.176551 
1 1 1   -8   21   25 o   23.076   0.4752  534.629   21.879  539.158   32.107  530.702   29.895   23.164   0.6931   22.988   0.6502 0.1757298 0.9503326 
1 1 1   -8   21   26 o   6.0467   0.8223   38.534   9.5864   32.863   14.497   42.939   12.779   5.5730   1.3209   6.5203   0.9799 -0.9472532 1.644669 
1 1 1   -8   21   27 o   36.714   0.5461  1357.65   40.068  1323.05   57.279  1390.81   56.070   36.250   0.7900   37.178   0.7541 -0.9279442 1.092152 
1 1 1   -8   21   28 o   18.351   0.6730  338.311   24.594  321.305   32.988  359.596   36.904   17.840   0.9245   18.862   0.9783 -1.022427 1.346021 
1 1 1   -8   21   29 o   13.010   0.7468  172.291   19.188  177.222   25.429  165.770   29.242   13.242   0.9602   12.779   1.1442 0.4632740 1.493652 
1 1 1   -8   21   30 o   18.433   0.6912  339.945   25.323  310.592   33.592  378.582   38.539   17.525   0.9584   19.340   0.9964 -1.814686 1.382459 
1 1 1   -8   21   31 o   12.708   0.6320  165.314   15.296  156.048   25.529  170.504   19.105   12.405   1.0290   13.011   0.7342 -0.6061621 1.264034 
1 1 1   -8   21   32 o   18.075   0.5873  333.445   20.269  317.467   33.728  342.477   25.358   17.705   0.9525   18.445   0.6874 -0.7400570 1.174660 
1 1 1   -8   21   33 o   8.2230   0.9794   68.630   16.107   0.0000   0.0000   68.630   16.107  ?   ?    8.2230   0.9794      ?      ? 
1 1 1   -8   21   34 o   26.995   0.5855  732.905   31.608   0.0000   0.0000  732.905   31.608  ?   ?    26.995   0.5855      ?      ? 
1 1 1   -8   21   35 o   14.823   0.6148  221.252   18.226   0.0000   0.0000  221.252   18.226  ?   ?    14.823   0.6148      ?      ? 
1 1 1   -8   21   36 o   14.157   0.6443  206.030   17.111  198.308   29.576  209.915   20.979   13.909   1.0632   14.404   0.7282 -0.4949446 1.288674 
1 1 1   -8   21   37 o   7.6968   0.8826   57.896   12.826   84.826   21.635   43.302   15.927   9.0503   1.1952   6.3433   1.2991 2.706987 1.765287 
1 1 1   -8   21   38 o   17.735   0.5687  319.515   18.078  321.904   34.245  318.592   21.285   17.711   0.9668   17.760   0.5993 -0.4911613E-01 1.137444 
1 1 1   -8   21   39 o   3.7381   1.0173   11.213   10.306   5.7433   19.084   13.465   12.245   3.7286   1.5503   3.7476   1.3176 -0.1900887E-01 2.034631 
1 1 1   -8   21   40 o   9.1317   0.7707   90.503   12.317   78.874   23.153   95.093   14.545   8.6087   1.3448   9.6547   0.7533 -1.045958 1.541373 
1 1 1   -8   21   41 o   12.280   0.6591  161.058   14.249  145.116   26.845  167.312   16.813   11.737   1.1436   12.823   0.6556 -1.086024 1.318218 
1 1 1   -8   21   42 o   4.8360   1.0382   26.698   10.520   23.051   19.461   28.204   12.505   4.6473   1.6582   5.0246   1.2496 -0.3773017 2.076312 
1 1 1   -8   21   43 o   4.0740   1.0330   17.178   10.225   15.168   18.768   18.027   12.194   4.0917   1.5933   4.0562   1.3152 0.3552055E-01 2.066015 
1 1 1   -8   21   44 o   4.2101   1.0346   19.476   10.197   16.813   19.105   20.537   12.058   4.1622   1.6112   4.2579   1.2982 -0.9568644E-01 2.069150 
1 1 1   -8   21   45 o   11.622   0.6523  142.375   13.631  147.271   25.680  140.455   16.085   11.603   1.1066   11.640   0.6909 -0.3726482E-01 1.304573 
1 1 1   -8   21   46 o   16.603   0.6323  297.139   17.887  291.237   35.945  299.082   20.622   16.191   1.1101   17.015   0.6060 -0.8239822 1.264692 
1 1 1   -8   22    1 o   23.965   0.5826  554.573   26.277  516.744   31.662  638.283   47.099   22.710   0.6971   25.221   0.9337 -2.510637 1.165247 
1 1 1   -8   22    2 o   30.914   0.4977  957.643   30.756  953.005   44.068  962.049   42.945   30.840   0.7145   30.987   0.6929 -0.1478424 0.9953102 
1 1 1   -8   22    3 o   41.956   0.5806  1766.07   48.688  1709.42   69.254  1821.43   68.464   41.287   0.8387   42.624   0.8031 -1.336178 1.161203 
1 1 1   -8   22    4 o   46.312   0.7513  2187.13   65.821  2260.41   81.629  2050.95  111.286   47.473   0.8597   45.150   1.2324 2.323212 1.502645 
1 1 1   -8   22    5 o   12.366   0.5246  147.432   12.575  131.408   15.637  176.773   21.159   11.453   0.6827   13.279   0.7967 -1.826004 1.049212 
1 1 1   -8   22    6 o   6.4660   0.6936   39.316   8.5445   33.911   10.347   50.907   15.152   5.8138   0.8898   7.1182   1.0643 -1.304407 1.387287 
1 1 1   -8   22    7 o   72.317   1.0400  5284.04  141.742  5296.59  173.695  5259.01  245.228   72.557   1.1970   72.077   1.7012 0.4800568 2.080055 
1 1 1   -8   22    8 o   51.647   0.9110  2686.31   94.021  2536.74  131.796  2841.32  134.167   50.176   1.3133   53.118   1.2629 -2.941986 1.822041 
1 1 1   -8   22    9 o   70.062   1.1666  4969.62  163.455  4863.79  229.815  5077.96  232.529   69.303   1.6580   70.821   1.6417 -1.518089 2.333269 
1 1 1   -8   22   10 o   19.794   0.5871  397.539   22.980  440.763   31.473  348.181   33.631   20.966   0.7506   18.623   0.9030 2.342958 1.174194 
1 1 1   -8   22   11 o   14.277   0.5885  208.888   16.448  242.469   22.435  169.865   24.185   15.550   0.7214   13.004   0.9299 2.546371 1.176920 
1 1 1   -8   22   12 o   43.985   0.7619  1958.04   61.550  1975.05   73.866  1919.42  111.330   44.356   0.8326   43.614   1.2763 0.7419090 1.523898 
1 1 1   -8   22   13 o   23.726   0.5773  565.654   25.105  566.437   30.024  563.835   45.775   23.772   0.6315   23.681   0.9665 0.9158707E-01 1.154522 
1 1 1   -8   22   14 o   10.121   0.5830  102.202   11.087  100.958   13.496  104.785   19.446   10.034   0.6725   10.208   0.9525 -0.1741095 1.165982 
1 1 1   -8   22   15 o   21.635   0.5572  471.065   22.689  473.241   27.778  466.704   39.327   21.725   0.6393   21.545   0.9127 0.1803398 1.114305 
1 1 1   -8   22   16 f   11.529   0.4843  132.824   11.137  140.154   16.495  126.684   15.097   11.819   0.6978   11.238   0.6717 0.5809641 0.9685301 
1 1 1   -8   22   17 o   7.9633   0.5804   64.674   9.0625   57.797   13.812   69.873   12.009   7.5818   0.9109   8.3448   0.7195 -0.7630177 1.160781 
1 1 1   -8   22   18 o   16.048   0.5518  258.979   17.177  260.119   21.811  257.117   27.875   16.103   0.6772   15.993   0.8714 0.1095848 1.103652 
1 1 1   -8   22   19 o   49.428   0.9202  2473.67   90.925  2513.67  130.897  2436.38  126.396   49.807   1.3140   49.048   1.2885 0.7592621 1.840349 
1 1 1   -8   22   20 o   29.833   0.6385  913.050   34.968  852.342   62.462  940.762   42.201   29.054   1.0749   30.611   0.6893 -1.556574 1.276950 
1 1 1   -8   22   21 f   12.699   0.6055  164.732   14.085  155.804   25.351  168.718   16.941   12.431   1.0197   12.967   0.6532 -0.5363808 1.210984 
1 1 1   -8   22   22 o   16.564   0.5696  273.518   17.421  281.733   31.604  269.933   20.879   16.725   0.9448   16.403   0.6364 0.3220081 1.139176 
1 1 1   -8   22   23 f   5.8566   0.8545   31.062   9.5210   52.864   17.001   21.100   11.492   7.2222   1.1770   4.4911   1.2391 2.731051 1.708995 
1 1 1   -8   22   24 o   18.827   0.5809  353.487   20.087  365.457   36.814  348.412   23.970   19.027   0.9674   18.627   0.6434 0.3999462 1.161863 
1 1 1   -8   22   25 o   21.784   0.6483  476.663   28.245   0.0000   0.0000  476.663   28.245  ?   ?    21.784   0.6483      ?      ? 
1 1 1   -8   22   26 o   11.827   0.7137  140.665   16.883   0.0000   0.0000  140.665   16.883  ?   ?    11.827   0.7137      ?      ? 
1 1 1   -8   22   27 o   41.248   0.8165  1714.23   67.354   0.0000   0.0000  1714.23   67.354  ?   ?    41.248   0.8165      ?      ? 
1 1 1   -8   22   28 o   5.6517   1.1934   33.656   13.066   0.0000   0.0000   33.656   13.066  ?   ?    5.6517   1.1934      ?      ? 
1 1 1   -8   22   29 o   19.614   0.7326  390.439   28.669  358.707   40.477  422.381   40.610   18.803   1.0763   20.426   0.9941 -1.622278 1.465164 
1 1 1   -8   22   30 o   9.1358   1.1695   96.063   19.944   46.540   29.383  138.373   27.159   6.6129   2.0284   11.659   1.1647 -5.045722 2.339017 
1 1 1   -8   22   31 o   14.324   0.8409  209.192   24.011  232.978   34.555  186.984   33.389   15.122   1.1425   13.526   1.2342 1.595496 1.681884 
1 1 1   -8   22   32 o   15.037   0.7127  227.918   21.435   0.0000   0.0000  227.918   21.435  ?   ?    15.037   0.7127      ?      ? 
1 1 1   -8   22   33 o   20.204   0.6894  411.493   27.856   0.0000   0.0000  411.493   27.856  ?   ?    20.204   0.6894      ?      ? 
1 1 1   -8   22   34 o   5.1146   1.2159   27.919   12.255   0.0000   0.0000   27.919   12.255  ?   ?    5.1146   1.2159      ?      ? 
1 1 1   -8   22   35 o   15.323   0.5959  233.310   17.488  256.381   29.899  221.312   21.561   15.856   0.9428   14.790   0.7289 1.066568 1.191723 
1 1 1   -8   22   36 o   15.938   0.5950  254.369   18.162  272.860   30.901  244.611   22.448   16.338   0.9457   15.539   0.7223 0.7981129 1.189997 
1 1 1   -8   22   37 o   17.793   0.6116  332.327   20.387  295.077   34.491  352.330   25.275   16.935   1.0183   18.651   0.6776 -1.716805 1.223156 
1 1 1   -8   22   38 o   10.282   0.7170  114.709   12.802   97.332   24.207  121.457   15.085   9.6264   1.2573   10.938   0.6895 -1.311844 1.433981 
1 1 1   -8   22   39 o   14.998   0.5960  233.457   15.882  223.998   30.082  237.112   18.701   14.699   1.0233   15.298   0.6112 -0.5998068 1.191917 
1 1 1   -8   22   40 o   3.4331   0.9881   4.4021   9.8806   14.320   18.363   0.3604   11.722   4.1109   1.5829   2.7554   1.1833 1.355472 1.976292 
1 1 1   -8   22   41 o   15.528   0.5861  248.066   16.329  251.367   30.852  246.782   19.245   15.489   0.9960   15.567   0.6181 -0.7797337E-01 1.172199 
1 1 1   -8   22   42 o   12.709   0.5946  157.337   13.914  196.454   26.321  142.167   16.391   13.658   0.9636   11.761   0.6968 1.896648 1.189184 
1 1 1   -8   22   43 o   9.2780   0.7102   88.225   12.069  100.313   22.574   83.387   14.282   9.6034   1.1753   8.9526   0.7976 0.6507940 1.420422 
1 1 1   -8   22   44 o   16.483   0.6137  299.324   17.630  259.397   33.186  315.024   20.809   15.448   1.0741   17.518   0.5940 -2.069375 1.227379 
1 1 1   -8   22   45 o   8.1451   0.7792   68.423   11.643   86.639   22.129   61.451   13.691   8.7160   1.2695   7.5741   0.9038 1.141958 1.558331 
1 1 1   -8   23    1 o   59.597   0.8956  3608.91  101.499  3678.26  126.110  3481.35  171.022   60.491   1.0424   58.704   1.4566 1.786800 1.791201 
1 1 1   -8   23    2 o   34.951   0.6308  1234.91   42.329  1258.10   53.179  1194.81   69.926   35.422   0.7507   34.481   1.0140 0.9409866 1.261608 
1 1 1   -8   23    3 o   33.821   0.6246  1162.28   40.390  1198.65   50.657  1098.79   66.918   34.576   0.7325   33.066   1.0119 1.510689 1.249222 
1 1 1   -8   23    4 o   12.355   0.5274  149.958   12.701  140.119   16.023  166.590   20.832   11.824   0.6776   12.886   0.8083 -1.062388 1.054740 
1 1 1   -8   23    5 o   25.099   0.5506  638.946   26.281  655.649   32.713  608.539   44.137   25.579   0.6394   24.618   0.8964 0.9606628 1.101109 
1 1 1   -8   23    6 o   3.6927   0.8651   9.8758   6.9404   5.7442   8.0891   21.404   13.512   2.8060   1.0577   4.5793   1.3693 -1.773289 1.730274 
1 1 1   -8   23    7 o   39.201   0.5519  1542.84   43.216  1565.22   59.846  1518.45   62.470   39.502   0.7575   38.900   0.8030 0.6020966 1.103893 
1 1 1   -8   23    8 o   29.615   0.5682  880.463   32.701  879.323   52.888  881.169   41.608   29.587   0.8938   29.644   0.7018 -0.5634880E-01 1.136366 
1 1 1   -8   23    9 o   50.140   0.9120  2526.07   91.452   0.0000   0.0000  2526.07   91.452  ?   ?    50.140   0.9120      ?      ? 
1 1 1   -8   23   10 o   52.233   0.9505  2743.01   99.290   0.0000   0.0000  2743.01   99.290  ?   ?    52.233   0.9505      ?      ? 
1 1 1   -8   23   11 o   7.9457   0.7563   63.359   12.018   0.0000   0.0000   63.359   12.018  ?   ?    7.9457   0.7563      ?      ? 
1 1 1   -8   23   12 f   14.139   0.6543  201.432   18.462  209.143   25.615  193.096   26.634   14.425   0.8879   13.854   0.9612 0.5705280 1.308563 
1 1 1   -8   23   13 o   4.8918   0.8613   26.347   8.1234   29.420   9.8044   19.617   14.508   5.3283   0.9551   4.4552   1.4336 0.8730645 1.722631 
1 1 1   -8   23   14 o   23.781   0.6065  581.642   26.345  602.715   31.721  534.797   47.296   24.516   0.6469   23.045   1.0261 1.470922 1.213062 
1 1 1   -8   23   15 o   42.473   0.5950  1815.09   50.449  1928.92   71.064  1699.43   71.631   43.824   0.8108   41.121   0.8710 2.703182 1.189941 
1 1 1   -8   23   16 o   38.304   0.5664  1478.22   43.187  1642.88   61.110  1313.94   61.041   40.451   0.7554   36.157   0.8441 4.293564 1.132733 
1 1 1   -8   23   17 o   47.526   0.6361  2273.71   60.437  2351.14   85.421  2196.10   85.519   48.341   0.8835   46.710   0.9154 1.631519 1.272254 
1 1 1   -8   23   18 o   17.794   0.4633  317.970   16.462  314.154   23.865  321.434   22.738   17.691   0.6745   17.898   0.6352 -0.2076626 0.9265211 
1 1 1   -8   23   19 o   13.579   0.4889  184.939   13.238  187.189   19.539  183.031   17.998   13.654   0.7155   13.505   0.6664 0.1488380 0.9777442 
1 1 1   -8   23   20 o   10.385   0.6200  111.299   12.536  126.568   16.742   91.813   18.913   11.226   0.7457   9.5450   0.9907 1.680635 1.240029 
1 1 1   -8   23   21 o   24.492   0.5767  602.205   26.466  607.594   46.477  599.619   32.197   24.546   0.9467   24.437   0.6588 0.1089172 1.153358 
1 1 1   -8   23   22 o   16.380   0.6073  270.435   17.782  269.994   33.808  270.604   20.908   16.343   1.0343   16.416   0.6368 -0.7305908E-01 1.214630 
1 1 1   -8   23   23 o   27.287   0.5935  740.176   30.338  778.267   53.836  722.450   36.725   27.761   0.9696   26.813   0.6848 0.9486065 1.187082 
1 1 1   -8   23   24 o   23.527   0.5935  557.607   25.740  558.220   46.492  557.336   30.909   23.502   0.9891   23.553   0.6562 -0.5111694E-01 1.186985 
1 1 1   -8   23   25 f   12.249   0.6944  150.841   17.010   0.0000   0.0000  150.841   17.010  ?   ?    12.249   0.6944      ?      ? 
1 1 1   -8   23   26 o   15.304   0.6613  235.381   20.240   0.0000   0.0000  235.381   20.240  ?   ?    15.304   0.6613      ?      ? 
1 1 1   -8   23   27 o   3.5881   1.2877   11.188   11.753   0.0000   0.0000   11.188   11.753  ?   ?    3.5881   1.2877      ?      ? 
1 1 1   -8   23   28 o   18.716   0.6629  352.301   24.815   0.0000   0.0000  352.301   24.815  ?   ?    18.716   0.6629      ?      ? 
1 1 1   -8   23   29 o   15.182   0.7411  232.195   22.503   0.0000   0.0000  232.195   22.503  ?   ?    15.182   0.7411      ?      ? 
1 1 1   -8   23   30 o   13.004   0.7935  170.698   20.637   0.0000   0.0000  170.698   20.637  ?   ?    13.004   0.7935      ?      ? 
1 1 1   -8   23   31 o   5.2005   1.4367   28.798   15.438   0.0000   0.0000   28.798   15.438  ?   ?    5.2005   1.4367      ?      ? 
1 1 1   -8   23   32 o   24.739   0.6911  617.039   34.195   0.0000   0.0000  617.039   34.195  ?   ?    24.739   0.6911      ?      ? 
1 1 1   -8   23   33 o   4.9646   1.4066   26.276   14.603   0.0000   0.0000   26.276   14.603  ?   ?    4.9646   1.4066      ?      ? 
1 1 1   -8   23   34 o   4.7113   1.4211   23.513   14.506   0.0000   0.0000   23.513   14.506  ?   ?    4.7113   1.4211      ?      ? 
1 1 1   -8   23   35 o   14.045   0.7235  199.858   20.324   0.0000   0.0000  199.858   20.324  ?   ?    14.045   0.7235      ?      ? 
1 1 1   -8   23   36 o   11.955   0.7784  155.763   15.872  131.587   30.768  164.530   18.528   11.178   1.3763   12.733   0.7276 -1.554744 1.556770 
1 1 1   -8   23   37 o   11.155   0.8045  138.514   15.306  110.963   29.135  149.016   17.989   10.208   1.4271   12.101   0.7433 -1.893138 1.609016 
1 1 1   -8   23   38 o   4.7223   1.0673   19.172   10.347   37.279   20.764   13.190   11.935   5.7461   1.6925   3.6985   1.3008 2.047593 2.134600 
1 1 1   -8   23   39 o   8.9153   0.7274   71.498   11.809  113.429   23.439   57.234   13.671   10.390   1.1280   7.4410   0.9186 2.948696 1.454716 
1 1 1   -8   23   40 o   10.325   0.6647  101.843   12.494  134.351   24.336   90.208   14.560   11.285   1.0783   9.3647   0.7774 1.919762 1.329309 
1 1 1   -8   23   41 o   9.6142   0.7063   96.520   12.216  100.392   23.056   95.009   14.405   9.6341   1.1966   9.5943   0.7507 0.3976250E-01 1.412549 
1 1 1   -8   23   42 o   8.9425   0.8369   94.445   12.204   72.736   22.993  102.958   14.399   7.8988   1.5106   9.9863   0.7209 -2.087498 1.673780 
1 1 1   -8   23   43 o   10.069   0.7642  120.054   13.002   87.839   24.035  133.381   15.460   8.7822   1.3684   11.356   0.6807 -2.573374 1.528372 
1 1 1   -8   23   44 o   6.3283   0.9667   48.480   11.068   43.374   20.615   50.548   13.119   5.8073   1.6795   6.8493   0.9577 -1.042063 1.933383 
1 1 1   -8   24    1 o   3.5221   0.8491   11.338   7.7836   17.372   9.4389  -1.4851   13.760   4.0887   1.1208   2.9555   1.2757 1.133270 1.698175 
1 1 1   -8   24    2 o   46.178   0.6245  2147.06   57.540  2004.84   82.090  2284.42   80.676   44.663   0.9190   47.694   0.8458 -3.030952 1.248953 
1 1 1   -8   24    3 o   8.0249   0.5309   64.333   8.4973   71.295   12.453   58.267   11.624   8.4298   0.7386   7.6200   0.7627 0.8098683 1.061754 
1 1 1   -8   24    4 o   19.475   0.4439  380.346   17.279  372.665   24.672  387.741   24.207   19.281   0.6398   19.669   0.6154 -0.3879738 0.8877095 
1 1 1   -8   24    5 o   10.024   0.4694  100.774   9.4084   99.770   13.385  101.755   13.227   9.9747   0.6710   10.074   0.6565 -0.9932423E-01 0.9387148 
1 1 1   -8   24    6 o   19.015   0.4266  362.095   16.211  354.753   22.453  370.090   23.431   18.814   0.5967   19.215   0.6097 -0.4014397 0.8531134 
1 1 1   -8   24    7 o   38.732   0.5451  1504.15   42.198  1454.06   58.456  1558.65   60.980   38.060   0.7679   39.404   0.7738 -1.343914 1.090165 
1 1 1   -8   24    8 o   41.164   0.8112  1701.88   66.789   0.0000   0.0000  1701.88   66.789  ?   ?    41.164   0.8112      ?      ? 
1 1 1   -8   24    9 o   63.398   1.5404  4083.53  195.321   0.0000   0.0000  4083.53  195.321  ?   ?    63.398   1.5404      ?      ? 
1 1 1   -8   24   10 o   25.669   0.9091  662.559   46.672   0.0000   0.0000  662.559   46.672  ?   ?    25.669   0.9091      ?      ? 
1 1 1   -8   24   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   24   12 o   33.450   0.7921  1152.28   51.848  1321.49   70.259  949.923   76.830   36.239   0.9694   30.662   1.2529 5.577963 1.584101 
1 1 1   -8   24   13 o   5.1867   0.9916   25.925   10.455   39.007   17.259   18.342   13.140   6.0819   1.4410   4.2915   1.3626 1.790420 1.983201 
1 1 1   -8   24   14 o   9.9468   0.7249   99.461   14.357  113.198   20.864   87.106   19.787   10.600   0.9841   9.2931   1.0646 1.307396 1.449808 
1 1 1   -8   24   15 f   34.536   0.6234  1171.73   41.518  1306.40   70.074  1098.88   51.538   36.004   0.9731   33.067   0.7793 2.937473 1.246712 
1 1 1   -8   24   16 o   35.695   0.6334  1234.88   43.601  1461.69   74.286  1115.68   53.852   38.080   0.9754   33.310   0.8083 4.769562 1.266804 
1 1 1   -8   24   17 f   23.088   0.5644  520.814   24.823  584.050   43.163  489.563   30.344   24.092   0.8958   22.085   0.6870 2.006287 1.128894 
1 1 1   -8   24   18 o   26.991   0.5863  725.654   30.074  754.589   51.718  710.872   36.966   27.372   0.9447   26.611   0.6946 0.7612324 1.172576 
1 1 1   -8   24   19 o   15.862   0.5835  244.039   17.088  277.069   31.676  230.480   20.295   16.574   0.9556   15.149   0.6698 1.424552 1.166954 
1 1 1   -8   24   20 o   27.260   0.5801  725.307   30.100  821.791   52.508  678.083   36.735   28.545   0.9197   25.975   0.7071 2.570694 1.160161 
1 1 1   -8   24   21 o   3.3619   0.9865   5.4273   8.7431  -5.2825   22.672   7.2983   9.4760   3.6483   1.6050   3.0755   1.1476 0.5728841 1.973073 
1 1 1   -8   24   22 o   29.797   0.5950  859.696   33.789  1009.15   59.132  787.236   41.174   31.618   0.9351   27.976   0.7359 3.641920 1.189934 
1 1 1   -8   24   23 o   13.860   0.6473  191.258   15.684  199.353   31.195  188.519   18.144   14.024   1.1122   13.697   0.6623 0.3266459 1.294505 
1 1 1   -8   24   24 o   19.855   0.6029  400.782   21.641  389.607   40.115  405.369   25.701   19.623   1.0222   20.087   0.6397 -0.4646416 1.205856 
1 1 1   -8   24   25 o   21.571   0.5710  468.607   20.544  469.283   43.345  468.412   23.331   21.536   1.0063   21.606   0.5399 -0.6983376E-01 1.142018 
1 1 1   -8   24   26 f   7.2120   1.0316   56.332   10.225   51.096   27.644   57.161   11.005   6.8881   1.9296   7.5358   0.7302 -0.6477466 2.063149 
1 1 1   -8   24   27 o   19.786   0.5695  377.152   18.842  427.661   40.797  363.458   21.243   20.546   0.9928   19.025   0.5583 1.520943 1.139021 
1 1 1   -8   24   28 o   29.636   0.5707  848.772   29.640  964.646   59.926  811.246   34.103   30.859   0.9710   28.412   0.6002 2.447050 1.141470 
1 1 1   -8   24   29 o   24.319   0.5668  580.229   23.666  630.951   48.844  564.670   27.053   24.935   0.9794   23.704   0.5707 1.231949 1.133537 
1 1 1   -8   24   30 o   8.5534   1.0395   74.354   14.725   82.121   30.689   72.031   16.782   8.6869   1.8245   8.4199   0.9966 0.2670403 2.078912 
1 1 1   -8   24   31 o   28.987   0.7572  848.758   43.897   0.0000   0.0000  848.758   43.897  ?   ?    28.987   0.7572      ?      ? 
1 1 1   -8   24   32 o   4.1517   1.4565   16.205   14.958   0.0000   0.0000   16.205   14.958  ?   ?    4.1517   1.4565      ?      ? 
1 1 1   -8   24   33 o   25.454   0.7028  655.319   35.777   0.0000   0.0000  655.319   35.777  ?   ?    25.454   0.7028      ?      ? 
1 1 1   -8   24   34 o   6.8358   1.4336   50.778   18.974   0.0000   0.0000   50.778   18.974  ?   ?    6.8358   1.4336      ?      ? 
1 1 1   -8   24   35 o   12.555   0.7398  160.096   18.577   0.0000   0.0000  160.096   18.577  ?   ?    12.555   0.7398      ?      ? 
1 1 1   -8   24   36 o   19.690   0.6901  393.586   27.177   0.0000   0.0000  393.586   27.177  ?   ?    19.690   0.6901      ?      ? 
1 1 1   -8   24   37 o   3.8218   1.2940   14.715   11.773   0.0000   0.0000   14.715   11.773  ?   ?    3.8218   1.2940      ?      ? 
1 1 1   -8   24   38 o   20.337   0.5804  419.168   23.606   0.0000   0.0000  419.168   23.606  ?   ?    20.337   0.5804      ?      ? 
1 1 1   -8   24   39 o   7.3801   0.8707   56.418   12.851   0.0000   0.0000   56.418   12.851  ?   ?    7.3801   0.8707      ?      ? 
1 1 1   -8   24   40 o   21.556   0.5869  473.771   25.300   0.0000   0.0000  473.771   25.300  ?   ?    21.556   0.5869      ?      ? 
1 1 1   -8   24   41 o   12.699   0.6476  165.443   16.446   0.0000   0.0000  165.443   16.446  ?   ?    12.699   0.6476      ?      ? 
1 1 1   -8   24   42 o   8.8581   0.7868   82.030   13.939   0.0000   0.0000   82.030   13.939  ?   ?    8.8581   0.7868      ?      ? 
1 1 1   -8   24   43 o   10.823   0.7065  121.974   15.292   0.0000   0.0000  121.974   15.292  ?   ?    10.823   0.7065      ?      ? 
1 1 1   -8   25    1 o   31.571   0.6021  999.130   38.015  999.130   38.015   0.0000   0.0000   31.571   0.6021  ?   ?       ?      ? 
1 1 1   -8   25    2 o   23.794   0.5478  567.300   26.069  567.300   26.069   0.0000   0.0000   23.794   0.5478  ?   ?       ?      ? 
1 1 1   -8   25    3 o   3.1737   1.0134   9.9163   7.2598   9.9163   7.2598   0.0000   0.0000   3.1737   1.0134  ?   ?       ?      ? 
1 1 1   -8   25    4 o   9.1764   0.5725   84.389   10.506   84.389   10.506   0.0000   0.0000   9.1764   0.5725  ?   ?       ?      ? 
1 1 1   -8   25    5 o   5.6780   0.7987   30.432   6.9057   28.984   7.5633   37.690   16.933   5.3750   0.7036   5.9810   1.4341 -0.6060872 1.597389 
1 1 1   -8   25    6 o   14.460   0.4295  209.122   12.395  202.936   16.882  216.356   18.257   14.229   0.5932   14.690   0.6214 -0.4613056 0.8590933 
1 1 1   -8   25    7 o   29.340   0.9537  866.024   55.961   0.0000   0.0000  866.024   55.961  ?   ?    29.340   0.9537      ?      ? 
1 1 1   -8   25    8 o   29.987   0.9648  904.878   57.863   0.0000   0.0000  904.878   57.863  ?   ?    29.987   0.9648      ?      ? 
1 1 1   -8   25    9 o   29.158   0.9511  855.589   55.466   0.0000   0.0000  855.589   55.466  ?   ?    29.158   0.9511      ?      ? 
1 1 1   -8   25   10 o   6.8687   1.0635   47.576   14.609   0.0000   0.0000   47.576   14.609  ?   ?    6.8687   1.0635      ?      ? 
1 1 1   -8   25   11 o   9.3887   1.0256   88.878   19.259   88.878   19.259   0.0000   0.0000   9.3887   1.0256  ?   ?       ?      ? 
1 1 1   -8   25   12 o   17.942   0.8647  323.901   31.029  323.901   31.029   0.0000   0.0000   17.942   0.8647  ?   ?       ?      ? 
1 1 1   -8   25   13 o   6.7477   1.3545   47.824   17.645   47.824   17.645   0.0000   0.0000   6.7477   1.3545  ?   ?       ?      ? 
1 1 1   -8   25   14 o   31.060   0.7015  974.714   43.461  1035.99   60.760  910.509   62.193   32.073   0.9472   30.047   1.0349 2.025696 1.402962 
1 1 1   -8   25   15 o   20.207   0.5393  402.502   20.976  437.995   35.404  383.302   26.039   20.870   0.8482   19.544   0.6662 1.325594 1.078519 
1 1 1   -8   25   16 o   17.702   0.5680  304.027   19.133  350.758   33.505  281.414   23.307   18.663   0.8976   16.740   0.6961 1.923185 1.135912 
1 1 1   -8   25   17 o   28.788   0.5937  813.666   32.838  908.306   55.941  763.908   40.563   30.010   0.9320   27.566   0.7357 2.444551 1.187439 
1 1 1   -8   25   18 o   13.383   0.6061  163.244   15.077  229.266   28.464  137.496   17.775   15.074   0.9442   11.692   0.7602 3.381948 1.212143 
1 1 1   -8   25   19 o   14.814   0.5491  201.048   13.758  259.072   30.109  185.734   15.468   16.022   0.9396   13.606   0.5684 2.416659 1.098161 
1 1 1   -8   25   20 o   15.003   0.5664  213.725   14.173  250.561   31.036  204.018   15.932   15.747   0.9855   14.259   0.5586 1.487125 1.132804 
1 1 1   -8   25   21 o   23.836   0.5458  558.429   22.533  599.096   45.785  545.431   25.885   24.358   0.9398   23.315   0.5551 1.043175 1.091522 
1 1 1   -8   25   22 o   4.2712   0.9997   18.487   8.0673   4.5579   23.965   20.267   8.5673   4.1509   1.7326   4.3915   0.9981 -0.2406464 1.999491 
1 1 1   -8   25   23 o   26.237   0.5520  676.687   25.295  727.525   50.777  659.907   29.172   26.834   0.9461   25.641   0.5689 1.193325 1.103989 
1 1 1   -8   25   24 o   19.392   0.5582  365.679   18.190  403.530   38.876  355.069   20.582   19.975   0.9731   18.809   0.5471 1.165203 1.116382 
1 1 1   -8   25   25 o   6.7519   1.0341   59.317   10.038   28.450   26.995   64.270   10.814   5.5107   1.9544   7.9930   0.6765 -2.482331 2.068144 
1 1 1   -8   25   26 o   17.033   0.6098  293.239   16.692  292.564   36.994  293.411   18.705   16.970   1.0900   17.095   0.5471 -0.1247482 1.219551 
1 1 1   -8   25   27 o   20.456   0.5846  419.003   19.757  429.127   42.457  416.205   22.322   20.555   1.0328   20.356   0.5483 0.1989574 1.169267 
1 1 1   -8   25   28 o   20.539   0.5695  414.592   19.751  448.013   41.699  404.925   22.427   21.005   0.9926   20.074   0.5586 0.9311256 1.138987 
1 1 1   -8   25   29 o   15.413   0.6156  228.446   15.499  262.134   34.732  220.070   17.319   16.034   1.0830   14.792   0.5854 1.241840 1.231120 
1 1 1   -8   25   30 o   15.447   0.6955  245.770   19.693  235.148   35.454  250.510   23.683   15.147   1.1703   15.747   0.7520 -0.5994377 1.391060 
1 1 1   -8   25   31 o   21.578   0.7262  470.671   31.338   0.0000   0.0000  470.671   31.338  ?   ?    21.578   0.7262      ?      ? 
1 1 1   -8   25   32 o   13.877   0.8043  195.534   22.323   0.0000   0.0000  195.534   22.323  ?   ?    13.877   0.8043      ?      ? 
1 1 1   -8   25   33 o   4.4026   1.4031   20.189   13.924   0.0000   0.0000   20.189   13.924  ?   ?    4.4026   1.4031      ?      ? 
1 1 1   -8   25   34 o   12.856   0.8206  175.182   19.868  160.956   33.523  182.885   24.667   12.355   1.3566   13.356   0.9234 -1.001133 1.641102 
1 1 1   -8   25   35 o   3.6153   1.1204  -5.7292   13.892   12.159   26.867 -12.2564   16.230   4.5237   1.8561   2.7069   1.2555 1.816827 2.240847 
1 1 1   -8   25   36 o   9.6044   0.8871   94.144   14.093  103.502   30.487   91.601   15.893   9.7566   1.5624   9.4521   0.8407 0.3044691 1.774222 
1 1 1   -8   25   37 o   4.4805   1.1583   9.3403   10.452   42.586   27.623   3.7847   11.292   6.0396   1.9807   2.9215   1.2016 3.118096 2.316635 
1 1 1   -8   25   38 o   3.8789   1.0777   13.009   10.507  -1.9831   27.418   15.589   11.376   3.9109   1.7405   3.8469   1.2715 0.6399655E-01 2.155465 
1 1 1   -8   25   39 f   7.1674   1.0777   59.407   11.563   58.091   28.655   59.663   12.637   6.7595   1.9875   7.5754   0.8341 -0.8158488 2.155407 
1 1 1   -8   25   40 o   3.1307   1.2393   7.2143   11.517   0.0000   0.0000   7.2143   11.517  ?   ?    3.1307   1.2393      ?      ? 
1 1 1   -8   25   41 o   4.1218   1.2641   19.353   11.413   0.0000   0.0000   19.353   11.413  ?   ?    4.1218   1.2641      ?      ? 
1 1 1   -8   25   42 o   6.8925   0.9303   50.887   12.824   0.0000   0.0000   50.887   12.824  ?   ?    6.8925   0.9303      ?      ? 
1 1 1   -8   26    1 o   36.436   0.6028  1322.38   39.497  1306.53   46.463  1363.67   74.995   36.089   0.6437   36.783   1.0194 -0.6938057 1.205665 
1 1 1   -8   26    2 o   26.536   0.5603  705.846   29.736  705.846   29.736   0.0000   0.0000   26.536   0.5603  ?   ?       ?      ? 
1 1 1   -8   26    3 o   47.560   0.7341  2271.29   69.825  2271.29   69.825   0.0000   0.0000   47.560   0.7341  ?   ?       ?      ? 
1 1 1   -8   26    4 o   24.014   0.5365  577.976   25.768  577.976   25.768   0.0000   0.0000   24.014   0.5365  ?   ?       ?      ? 
1 1 1   -8   26    5 o   31.757   0.5774  1011.15   36.671  1011.15   36.671   0.0000   0.0000   31.757   0.5774  ?   ?       ?      ? 
1 1 1   -8   26    6 o   6.6248   1.3691   46.144   17.541   46.144   17.541   0.0000   0.0000   6.6248   1.3691  ?   ?       ?      ? 
1 1 1   -8   26    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   26    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   26    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   26   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   26   11 o   13.677   0.8942  188.229   24.460  188.229   24.460   0.0000   0.0000   13.677   0.8942  ?   ?       ?      ? 
1 1 1   -8   26   12 o   8.8830   1.1041   79.672   19.615   79.672   19.615   0.0000   0.0000   8.8830   1.1041  ?   ?       ?      ? 
1 1 1   -8   26   13 f   28.690   0.9433  829.567   54.128  829.567   54.128   0.0000   0.0000   28.690   0.9433  ?   ?       ?      ? 
1 1 1   -8   26   14 o   25.864   0.6659  676.573   34.350  709.786   47.634  640.587   49.582   26.538   0.8975   25.191   0.9841 1.346655 1.331892 
1 1 1   -8   26   15 o   11.893   0.6870  142.329   16.300  157.599   23.747  128.727   22.413   12.497   0.9501   11.290   0.9926 1.207239 1.374054 
1 1 1   -8   26   16 o   27.730   0.5879  754.482   31.577  852.882   52.843  699.831   39.381   29.081   0.9085   26.379   0.7465 2.702215 1.175859 
1 1 1   -8   26   17 o   26.100   0.5264  623.750   24.980  836.919   48.996  548.879   29.037   28.819   0.8501   23.380   0.6210 5.438868 1.052710 
1 1 1   -8   26   18 o   21.677   0.5293  451.810   20.214  517.469   40.619  430.198   23.304   22.649   0.8967   20.705   0.5628 1.943338 1.058665 
1 1 1   -8   26   19 o   6.4502   0.9216   38.323   8.2670   50.646   23.084   36.510   8.8543   6.8761   1.6905   6.0243   0.7349 0.8517680 1.843283 
1 1 1   -8   26   20 o   27.965   0.5515  761.014   27.265  844.349   54.097  732.639   31.567   28.915   0.9355   27.015   0.5842 1.899780 1.102913 
1 1 1   -8   26   21 o   17.062   0.5782  298.665   16.158  284.057   34.498  302.770   18.287   16.752   1.0297   17.372   0.5263 -0.6209373 1.156409 
1 1 1   -8   26   22 o   16.039   0.5827  251.912   15.377  272.591   33.689  246.471   17.282   16.407   1.0266   15.671   0.5514 0.7364054 1.165342 
1 1 1   -8   26   23 o   35.947   0.6053  1253.83   38.566  1414.70   76.466  1198.94   44.662   37.361   1.0233   34.533   0.6467 2.828381 1.210531 
1 1 1   -8   26   24 o   10.643   0.6926  100.798   11.431  138.059   28.507   93.659   12.478   11.634   1.2251   9.6510   0.6465 1.983442 1.385234 
1 1 1   -8   26   25 o   18.954   0.5630  341.268   17.958  402.535   38.866  324.638   20.249   19.931   0.9750   17.978   0.5632 1.952856 1.125991 
1 1 1   -8   26   26 o   6.0457   1.0496   23.743   9.5211   69.754   27.046   17.234   10.172   8.0264   1.7354   4.0651   1.1810 3.961282 2.099116 
1 1 1   -8   26   27 o   25.207   0.5677  618.039   24.601  689.524   50.980  596.339   28.088   26.059   0.9782   24.355   0.5766 1.703865 1.135479 
1 1 1   -8   26   28 o   10.383   0.8016  106.442   12.243  115.968   30.956  104.675   13.329   10.573   1.4639   10.193   0.6538 0.3799744 1.603291 
1 1 1   -8   26   29 o   12.129   0.7283  145.025   13.289  157.946   32.693  142.468   14.545   12.364   1.3221   11.894   0.6115 0.4703503 1.456637 
1 1 1   -8   26   30 o   9.1239   1.0659  120.230   12.382   49.606   29.989  134.742   13.595   6.6841   2.0491   11.564   0.5878 -4.879637 2.131701 
1 1 1   -8   26   31 o   6.5114   1.2469   45.331   15.647   0.0000   0.0000   45.331   15.647  ?   ?    6.5114   1.2469      ?      ? 
1 1 1   -8   26   32 o   8.7173   1.0117   78.064   17.639   0.0000   0.0000   78.064   17.639  ?   ?    8.7173   1.0117      ?      ? 
1 1 1   -8   26   33 o   4.5615   1.6555   19.856   19.494   0.0000   0.0000   19.856   19.494  ?   ?    4.5615   1.6555      ?      ? 
1 1 1   -8   26   34 o   11.574   0.8525  141.576   18.537  136.495   31.843  144.180   22.799   11.320   1.4065   11.828   0.9638 -0.5077982 1.704994 
1 1 1   -8   26   35 o   11.868   0.8253  143.479   18.781  163.563   32.201  133.124   23.121   12.413   1.2971   11.324   1.0209 1.088790 1.650634 
1 1 1   -8   26   36 o   9.3414   0.8434   83.446   12.362  108.035   29.767   78.322   13.589   9.9418   1.4971   8.7410   0.7773 1.200780 1.686835 
1 1 1   -8   26   37 o   12.143   0.8557  162.991   18.416  146.135   34.032  169.970   21.899   11.478   1.4825   12.807   0.8550 -1.328534 1.711341 
1 1 1   -8   26   38 o   17.591   0.6704  317.348   22.088  348.963   39.449  302.911   26.658   18.074   1.0913   17.109   0.7791 0.9643879 1.340883 
1 1 1   -8   26   39 o   6.4365   1.0971   37.088   11.037   73.523   28.041   30.409   12.006   7.6706   1.8494   5.2024   1.1809 2.468121 2.194300 
1 1 1   -8   26   40 o   8.5317   0.9956   82.357   12.062   86.246   29.580   81.581   13.210   8.2110   1.8461   8.8523   0.7461 -0.6412973 1.991158 
1 1 1   -8   26   41 o   5.4891   1.1434   23.389   10.975   71.378   27.677   14.436   11.955   7.3162   1.8810   3.6620   1.3004 3.654179 2.286757 
1 1 1   -8   27    1 o   20.625   0.5142  437.498   18.848  450.571   22.253  404.310   35.456   21.204   0.5247   20.046   0.8843 1.157585 1.028301 
1 1 1   -8   27    2 o   4.3154   0.7903   9.5661   6.4995   2.3975   7.2083   40.734   15.030   2.3940   0.9692   6.2368   1.2485 -3.842854 1.580590 
1 1 1   -8   27    3 f   19.460   0.5002  377.748   17.289  374.947   20.203  385.410   33.412   19.343   0.5222   19.576   0.8534 -0.2334290 1.000488 
1 1 1   -8   27    4 o   26.178   0.5268  676.087   24.381  662.680   28.332  714.345   47.860   25.712   0.5509   26.644   0.8981 -0.9317417 1.053655 
1 1 1   -8   27    5 o   10.908   0.5922  122.852   11.609  127.341   13.827  112.127   21.372   11.268   0.6136   10.547   1.0131 0.7209806 1.184451 
1 1 1   -8   27    6 o   6.7224   1.2386   47.134   16.040   0.0000   0.0000   47.134   16.040  ?   ?    6.7224   1.2386      ?      ? 
1 1 1   -8   27    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   27    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   27    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   27   10 o   32.163   0.9955  1044.43   64.036  1044.43   64.036   0.0000   0.0000   32.163   0.9955  ?   ?       ?      ? 
1 1 1   -8   27   11 o   19.723   0.8791  392.030   34.677  392.030   34.677   0.0000   0.0000   19.723   0.8791  ?   ?       ?      ? 
1 1 1   -8   27   12 o   7.2902   1.1937   53.915   17.404   53.915   17.404   0.0000   0.0000   7.2902   1.1937  ?   ?       ?      ? 
1 1 1   -8   27   13 o   23.430   0.8936  553.498   41.875  553.498   41.875   0.0000   0.0000   23.430   0.8936  ?   ?       ?      ? 
1 1 1   -8   27   14 o   18.889   0.8895  359.785   33.601  359.785   33.601   0.0000   0.0000   18.889   0.8895  ?   ?       ?      ? 
1 1 1   -8   27   15 o   8.7176   1.1321   77.056   19.738   77.056   19.738   0.0000   0.0000   8.7176   1.1321  ?   ?       ?      ? 
1 1 1   -8   27   16 o   26.817   0.9336  726.041   50.074  726.041   50.074   0.0000   0.0000   26.817   0.9336  ?   ?       ?      ? 
1 1 1   -8   27   17 o   26.123   0.9606  689.457   50.186  689.457   50.186   0.0000   0.0000   26.123   0.9606  ?   ?       ?      ? 
1 1 1   -8   27   18 f   17.370   0.5766  294.093   18.736  331.890   33.838  277.383   22.499   18.128   0.9333   16.611   0.6772 1.516558 1.153126 
1 1 1   -8   27   19 o   28.496   0.5593  787.468   28.563  887.062   55.628  751.808   33.287   29.632   0.9386   27.360   0.6083 2.271837 1.118512 
1 1 1   -8   27   20 o   15.244   0.5743  222.670   14.856  256.488   31.610  213.083   16.830   15.921   0.9927   14.568   0.5776 1.352775 1.148551 
1 1 1   -8   27   21 o   18.598   0.5534  336.799   17.602  371.739   36.676  326.342   20.064   19.167   0.9567   18.029   0.5564 1.138512 1.106777 
1 1 1   -8   27   22 o   35.222   0.6000  1203.39   37.659  1361.52   74.070  1148.27   43.733   36.651   1.0105   33.792   0.6471 2.858814 1.199912 
1 1 1   -8   27   23 o   19.454   0.5541  357.105   18.604  431.293   38.994  335.244   21.168   20.640   0.9446   18.267   0.5794 2.372919 1.108166 
1 1 1   -8   27   24 o   17.146   0.5846  287.706   16.689  314.237   36.030  280.459   18.831   17.586   1.0244   16.706   0.5636 0.8797817 1.169182 
1 1 1   -8   27   25 o   21.855   0.5702  471.190   21.215  504.471   44.163  461.205   24.189   22.288   0.9908   21.422   0.5646 0.8659286 1.140339 
1 1 1   -8   27   26 o   7.9464   0.9874   65.045   10.933   68.361   28.357   64.466   11.849   7.9009   1.8304   7.9918   0.7413 -0.9090376E-01 1.974831 
1 1 1   -8   27   27 o   30.729   0.5898  927.767   31.624  1015.49   63.777  899.168   36.416   31.574   1.0100   29.885   0.6093 1.688887 1.179507 
1 1 1   -8   27   28 o   8.6186   0.9091   72.977   11.635   85.871   28.274   70.349   12.766   8.9000   1.6491   8.3373   0.7656 0.5627022 1.818188 
1 1 1   -8   27   29 o   13.348   0.7066  184.424   14.545  178.953   33.663  185.680   16.128   13.126   1.2823   13.570   0.5942 -0.4441023 1.413284 
1 1 1   -8   27   30 o   5.9792   0.9457   36.564   11.309   0.0000   0.0000   36.564   11.309  ?   ?    5.9792   0.9457      ?      ? 
1 1 1   -8   27   31 o   15.541   0.5805  243.798   18.044   0.0000   0.0000  243.798   18.044  ?   ?    15.541   0.5805      ?      ? 
1 1 1   -8   27   32 o   5.1066   1.5280   28.549   16.819   0.0000   0.0000   28.549   16.819  ?   ?    5.1066   1.5280      ?      ? 
1 1 1   -8   27   33 o   19.006   0.7712  375.551   29.304  388.416   42.127  363.490   40.791   19.322   1.0901   18.691   1.0912 0.6309776 1.542418 
1 1 1   -8   27   34 o   4.0797   1.7590   3.3390   26.101   3.3390   26.101   0.0000   0.0000   4.0797   1.7590  ?   ?       ?      ? 
1 1 1   -8   27   35 o   5.1332   1.1984   14.555   14.161   60.776   28.776  -0.2148   16.267   7.0987   1.9616   3.1677   1.3772 3.930915 2.396780 
1 1 1   -8   27   36 f   4.6667   1.2243   16.297   12.903   39.944   28.500   10.200   14.471   5.7605   2.0110   3.5729   1.3969 2.187590 2.448590 
1 1 1   -8   27   37 o   23.318   0.5899  545.039   23.781  608.036   48.644  525.253   27.261   23.953   1.0154   22.682   0.6009 1.271006 1.179894 
1 1 1   -8   27   38 o   3.5567   0.8981   11.510   10.205 -58.3124   27.972   22.232   10.961   2.6784   1.3323   4.4351   1.2046 -1.756647 1.796111 
1 1 1   -8   27   39 o   8.5270   1.0105   86.315   12.120   80.703   29.335   87.470   13.309   7.8803   1.8864   9.1737   0.7254 -1.293386 2.021054 
1 1 1   -8   27   40 f   7.7668   1.0330   67.391   11.864   79.138   28.911   65.012   13.010   7.6944   1.8920   7.8393   0.8298 -0.1449404 2.065927 
1 1 1   -8   28    1 o   39.134   0.6324  1536.83   44.118  1528.51   51.710  1559.11   84.577   39.010   0.6628   39.258   1.0772 -0.2473602 1.264767 
1 1 1   -8   28    2 o   9.9277   0.5795  101.660   9.6033  103.761   10.970   94.769   19.869   10.171   0.5392   9.6839   1.0259 0.4875956 1.158980 
1 1 1   -8   28    3 o   17.935   0.5103  327.487   15.887  331.825   18.434  314.961   31.325   18.193   0.5066   17.677   0.8860 0.5151329 1.020644 
1 1 1   -8   28    4 f   16.180   0.4966  256.470   13.912  250.131   15.973  276.390   28.317   15.795   0.5056   16.564   0.8548 -0.7688627 0.9931157 
1 1 1   -8   28    5 o   37.030   0.7647  1388.03   56.604  1364.15   80.911  1410.92   79.215   36.710   1.1020   37.351   1.0604 -0.6407623 1.529368 
1 1 1   -8   28    6 o   12.939   0.9054  168.814   23.431   0.0000   0.0000  168.814   23.431  ?   ?    12.939   0.9054      ?      ? 
1 1 1   -8   28    7 o   23.362   0.9046  550.334   42.267   0.0000   0.0000  550.334   42.267  ?   ?    23.362   0.9046      ?      ? 
1 1 1   -8   28    8 f   5.8350   1.4361   36.120   16.646   0.0000   0.0000   36.120   16.646  ?   ?    5.8350   1.4361      ?      ? 
1 1 1   -8   28    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   28   10 o   13.378   0.9208  180.595   24.638  180.595   24.638   0.0000   0.0000   13.378   0.9208  ?   ?       ?      ? 
1 1 1   -8   28   11 o   28.576   0.9519  824.584   54.405  824.584   54.405   0.0000   0.0000   28.576   0.9519  ?   ?       ?      ? 
1 1 1   -8   28   12 o   31.553   0.9878  1006.22   62.333  1006.22   62.333   0.0000   0.0000   31.553   0.9878  ?   ?       ?      ? 
1 1 1   -8   28   13 o   5.8207   1.5011   36.015   17.588   36.015   17.588   0.0000   0.0000   5.8207   1.5011  ?   ?       ?      ? 
1 1 1   -8   28   14 o   22.117   0.8996  493.603   39.791  493.603   39.791   0.0000   0.0000   22.117   0.8996  ?   ?       ?      ? 
1 1 1   -8   28   15 f   16.857   0.8938  286.733   30.132  286.733   30.132   0.0000   0.0000   16.857   0.8938  ?   ?       ?      ? 
1 1 1   -8   28   16 o   22.726   0.9109  521.428   41.401  521.428   41.401   0.0000   0.0000   22.726   0.9109  ?   ?       ?      ? 
1 1 1   -8   28   17 f   20.920   0.9069  441.928   37.947  441.928   37.947   0.0000   0.0000   20.920   0.9069  ?   ?       ?      ? 
1 1 1   -8   28   18 o   53.941   1.3749  2978.05  148.328  2978.05  148.328   0.0000   0.0000   53.941   1.3749  ?   ?       ?      ? 
1 1 1   -8   28   19 o   23.679   0.7263  576.385   33.627  714.946   47.599  438.329   47.513   26.599   0.8948   20.758   1.1444 5.840519 1.452694 
1 1 1   -8   28   20 o   12.411   0.6343  127.673   14.150  232.303   28.808   94.403   16.245   15.151   0.9507   9.6708   0.8399 5.479743 1.268574 
1 1 1   -8   28   21 o   11.073   0.6631  103.662   12.768  169.503   27.718   85.928   14.385   12.915   1.0731   9.2303   0.7792 3.684634 1.326175 
1 1 1   -8   28   22 o   4.6659   1.0878   17.527   8.7485   29.309   24.221   15.760   9.3819   5.4388   1.8560   3.8929   1.1351 1.545979 2.175597 
1 1 1   -8   28   23 o   21.878   0.5462  451.247   21.034  551.730   42.879  419.404   24.138   23.333   0.9188   20.423   0.5910 2.910482 1.092470 
1 1 1   -8   28   24 f   19.886   0.5596  375.051   19.268  449.681   40.124  352.682   21.967   21.045   0.9533   18.726   0.5865 2.319668 1.119275 
1 1 1   -8   28   25 o   29.208   0.5788  831.773   29.809  931.249   59.470  798.392   34.449   30.254   0.9828   28.161   0.6117 2.093079 1.157620 
1 1 1   -8   28   26 o   12.976   0.6479  161.014   13.980  189.988   30.739  153.458   15.698   13.614   1.1290   12.339   0.6361 1.274888 1.295869 
1 1 1   -8   28   27 o   11.179   0.7201  124.585   12.823  133.528   29.180  122.444   14.276   11.344   1.2861   11.013   0.6481 0.3313532 1.440174 
1 1 1   -8   28   28 o   19.501   0.6036  386.057   19.635  389.049   41.398  385.189   22.303   19.454   1.0640   19.548   0.5705 -0.9363937E-01 1.207278 
1 1 1   -8   28   29 o   17.466   0.6111  299.359   17.526  332.228   38.648  290.851   19.663   17.952   1.0764   16.979   0.5791 0.9736652 1.222273 
1 1 1   -8   28   30 o   23.261   0.5679  546.368   26.421   0.0000   0.0000  546.368   26.421  ?   ?    23.261   0.5679      ?      ? 
1 1 1   -8   28   31 o   3.1164   1.1858   7.5299   10.227   0.0000   0.0000   7.5299   10.227  ?   ?    3.1164   1.1858      ?      ? 
1 1 1   -8   28   32 o   4.8151   1.7454   23.108   21.658   0.0000   0.0000   23.108   21.658  ?   ?    4.8151   1.7454      ?      ? 
1 1 1   -8   28   33 o   11.205   0.9287  133.337   20.747  144.756   30.851  123.909   28.033   11.633   1.3260   10.776   1.3007 0.8569298 1.857451 
1 1 1   -8   28   34 o   4.3328   1.2214   5.0318   16.692   34.822   27.533 -12.2804   20.989   5.5461   1.9731   3.1195   1.4401 2.426573 2.442707 
1 1 1   -8   28   35 o   4.3161   1.1507   16.159   11.228   24.816   25.869   14.150   12.463   4.8899   1.8798   3.7423   1.3279 1.147547 2.301495 
1 1 1   -8   28   36 o   9.9630   0.9415  116.182   14.741   98.461   29.984  121.829   16.928   9.0814   1.7137   10.845   0.7805 -1.763119 1.883035 
1 1 1   -8   28   37 o   8.2028   1.0669   80.426   14.721   73.158   28.726   83.015   17.143   7.5657   1.9009   8.8400   0.9696 -1.274321 2.133878 
1 1 1   -8   28   38 o   13.444   0.6735  177.470   15.107  223.809   33.271  165.435   16.956   14.239   1.1683   12.648   0.6703 1.591435 1.346941 
1 1 1   -8   28   39 o   7.5569   1.0866   67.349   11.759   72.771   30.207   66.380   12.766   7.1859   2.0185   7.9280   0.8052 -0.7421012 2.173156 
1 1 1   -8   29    1 o   5.0355   0.8173   29.301   7.0697   32.107   7.9742   18.995   15.283   5.6511   0.7055   4.4200   1.4744 1.231091 1.634534 
1 1 1   -8   29    2 o   3.4392   0.8396   11.256   5.9758   12.524   6.4821   4.0734   15.425   3.4625   0.9203   3.4159   1.4045 0.4655743E-01 1.679180 
1 1 1   -8   29    3 o   8.5888   0.5842   69.354   8.1375   66.122   9.0490   83.017   18.605   8.1179   0.5573   9.0597   1.0268 -0.9418392 1.168329 
1 1 1   -8   29    4 o   9.0828   0.6176   86.458   10.225   91.906   12.396   74.860   18.087   9.5649   0.6480   8.6006   1.0515 0.9643154 1.235145 
1 1 1   -8   29    5 o   42.971   0.8361  1874.71   71.855  1876.15  102.304  1873.31  100.946   42.984   1.1900   42.959   1.1749 0.2432251E-01 1.672298 
1 1 1   -8   29    6 o   30.092   0.9834  915.146   59.186   0.0000   0.0000  915.146   59.186  ?   ?    30.092   0.9834      ?      ? 
1 1 1   -8   29    7 o   23.269   0.9147  546.411   42.568   0.0000   0.0000  546.411   42.568  ?   ?    23.269   0.9147      ?      ? 
1 1 1   -8   29    8 o   17.604   0.9018  312.690   31.751   0.0000   0.0000  312.690   31.751  ?   ?    17.604   0.9018      ?      ? 
1 1 1   -8   29    9 o   9.6440   1.0737   94.202   20.710   94.202   20.710   0.0000   0.0000   9.6440   1.0737  ?   ?       ?      ? 
1 1 1   -8   29   10 o   23.237   0.9109  545.002   42.334  545.002   42.334   0.0000   0.0000   23.237   0.9109  ?   ?       ?      ? 
1 1 1   -8   29   11 o   10.045   1.0364  102.132   20.821  102.132   20.821   0.0000   0.0000   10.045   1.0364  ?   ?       ?      ? 
1 1 1   -8   29   12 o   11.101   0.9991  124.648   22.182  124.648   22.182   0.0000   0.0000   11.101   0.9991  ?   ?       ?      ? 
1 1 1   -8   29   13 o   3.9631   1.0613   11.052   11.736   5.5222   16.280   17.034   16.934   3.5727   1.4529   4.3535   1.5475 -0.7808647 2.122667 
1 1 1   -8   29   14 o   33.535   0.7340  1136.92   49.172  1065.94   68.023  1214.60   71.163   32.437   1.0486   34.634   1.0274 -2.196991 1.467977 
1 1 1   -8   29   15 o   15.099   0.7504  224.459   22.139  201.921   27.943  262.469   36.287   14.124   0.9892   16.074   1.1288 -1.949742 1.500860 
1 1 1   -8   29   16 o   12.237   0.7749  152.493   18.572  154.094   24.030  150.117   29.266   12.337   0.9739   12.137   1.2056 0.1998434 1.549828 
1 1 1   -8   29   17 o   11.994   0.7929  143.721   18.715  132.980   24.053  160.201   29.793   11.448   1.0505   12.540   1.1879 -1.092010 1.585804 
1 1 1   -8   29   18 o   20.081   0.6975  407.103   27.946  387.550   37.963  430.232   41.290   19.561   0.9704   20.601   1.0021 -1.040352 1.394938 
1 1 1   -8   29   19 o   23.065   0.7133  539.551   32.785  535.023   44.432  544.963   48.575   22.973   0.9670   23.158   1.0488 -0.1847134 1.426580 
1 1 1   -8   29   20 o   8.9445   1.4313   82.549   25.604   82.549   25.604   0.0000   0.0000   8.9445   1.4313  ?   ?       ?      ? 
1 1 1   -8   29   21 o   15.788   0.6060  242.339   17.409  276.084   33.115  229.451   20.465   16.483   1.0045   15.092   0.6780 1.391043 1.211907 
1 1 1   -8   29   22 o   14.564   0.6146  198.312   16.029  252.799   32.010  180.076   18.518   15.762   1.0154   13.365   0.6928 2.397416 1.229212 
1 1 1   -8   29   23 o   13.819   0.6266  164.004   15.603  270.160   31.701  130.064   17.925   16.298   0.9725   11.341   0.7903 4.957155 1.253133 
1 1 1   -8   29   24 o   13.789   0.6487  183.226   15.611  214.301   31.930  173.465   17.896   14.467   1.1035   13.111   0.6825 1.356516 1.297488 
1 1 1   -8   29   25 f   10.914   0.7282  110.249   13.264  144.206   29.608  101.723   14.836   11.803   1.2543   10.025   0.7400 1.778168 1.456321 
1 1 1   -8   29   26 o   8.5762   0.9072   71.775   11.762   87.222   28.139   68.504   12.948   8.9376   1.6344   8.2148   0.7881 0.7227831 1.814479 
1 1 1   -8   29   27 o   23.668   0.5923  538.461   26.313  663.931   47.922  484.305   31.484   25.476   0.9406   21.860   0.7201 3.615541 1.184577 
1 1 1   -8   29   28 o   22.926   0.6026  520.091   25.551  580.799   47.000  494.621   30.443   23.764   0.9889   22.088   0.6891 1.676252 1.205300 
1 1 1   -8   29   29 o   17.934   0.6519  325.971   23.384   0.0000   0.0000  325.971   23.384  ?   ?    17.934   0.6519      ?      ? 
1 1 1   -8   29   30 o   8.3318   0.7861   70.876   13.099   0.0000   0.0000   70.876   13.099  ?   ?    8.3318   0.7861      ?      ? 
1 1 1   -8   29   31 o   12.042   0.6026  146.993   14.515   0.0000   0.0000  146.993   14.515  ?   ?    12.042   0.6026      ?      ? 
1 1 1   -8   29   32 o   6.4697   1.0511   33.996   11.135   77.109   26.561   24.803   12.265   8.2006   1.6760   4.7388   1.2689 3.461802 2.102160 
1 1 1   -8   29   33 o   10.093   0.9373  111.001   18.394  108.857   29.375  112.383   23.591   9.9120   1.4818   10.273   1.1482 -0.3613224 1.874568 
1 1 1   -8   29   34 o   5.3941   1.2772   28.853   15.644   54.445   28.240   17.521   18.791   6.5508   1.9843   4.2375   1.6085 2.313305 2.554382 
1 1 1   -8   29   35 o   4.0010   1.0004   16.655   11.624 -20.1759   25.236   26.575   13.097   3.1812   1.5039   4.8208   1.3198 -1.639590 2.000859 
1 1 1   -8   29   36 o   5.1542   1.1600   30.620   11.823   33.624   26.472   29.872   13.214   5.2266   1.9243   5.0819   1.2960 0.1446981 2.320028 
1 1 1   -8   29   37 o   5.7781   1.1936   38.923   13.108   50.168   26.913   35.426   15.008   6.0901   1.9518   5.4662   1.3743 0.6238899 2.387115 
1 1 1   -8   29   38 o   7.2095   1.0329   56.288   11.476   74.231   27.525   52.513   12.625   7.4230   1.8583   6.9961   0.9023 0.4269190 2.065762 
1 1 1   -8   30    1 o   12.703   0.5141  153.741   11.525  144.900   13.274  180.814   23.227   12.017   0.5523   13.389   0.8674 -1.372862 1.028294 
1 1 1   -8   30    2 o   11.603   0.5131  126.492   10.411  117.942   11.909  154.190   21.437   10.841   0.5493   12.365   0.8669 -1.523015 1.026222 
1 1 1   -8   30    3 o   23.486   0.5005  535.434   20.846  514.337   24.168  596.755   41.203   22.642   0.5337   24.329   0.8468 -1.686975 1.000934 
1 1 1   -8   30    4 o   14.012   0.6592  197.425   18.433  212.554   27.152  184.493   25.103   14.507   0.9359   13.516   0.9286 0.9904146 1.318398 
1 1 1   -8   30    5 o   30.192   0.9834  921.689   59.384   0.0000   0.0000  921.689   59.384  ?   ?    30.192   0.9834      ?      ? 
1 1 1   -8   30    6 o   12.025   0.9555  146.113   22.979   0.0000   0.0000  146.113   22.979  ?   ?    12.025   0.9555      ?      ? 
1 1 1   -8   30    7 o   42.547   1.1781  1839.40  100.246   0.0000   0.0000  1839.40  100.246  ?   ?    42.547   1.1781      ?      ? 
1 1 1   -8   30    8 o   27.382   0.9669  757.950   52.951   0.0000   0.0000  757.950   52.951  ?   ?    27.382   0.9669      ?      ? 
1 1 1   -8   30    9 o   23.528   0.9213  559.109   43.351  559.109   43.351   0.0000   0.0000   23.528   0.9213  ?   ?       ?      ? 
1 1 1   -8   30   10 o   13.998   0.9431  198.062   26.404  198.062   26.404   0.0000   0.0000   13.998   0.9431  ?   ?       ?      ? 
1 1 1   -8   30   11 o   26.059   0.9320  686.469   48.576  686.469   48.576   0.0000   0.0000   26.059   0.9320  ?   ?       ?      ? 
1 1 1   -8   30   12 o   22.062   0.6525  490.914   28.755  463.003   39.586  522.092   41.839   21.399   0.9250   22.725   0.9206 -1.325668 1.304987 
1 1 1   -8   30   13 f   11.146   0.7361  125.722   16.390  119.046   22.545  133.205   23.869   10.833   1.0405   11.459   1.0415 -0.6259995 1.472174 
1 1 1   -8   30   14 o   19.339   0.7088  363.989   26.838  285.712   34.417  485.422   42.868   16.786   1.0252   21.893   0.9790 -5.107050 1.417567 
1 1 1   -8   30   15 o   12.758   0.7643  162.843   19.284  149.417   25.111  182.147   30.109   12.135   1.0347   13.380   1.1251 -1.245622 1.528544 
1 1 1   -8   30   16 o   14.115   0.7407  199.873   20.724  184.354   27.193  221.372   32.007   13.478   1.0088   14.752   1.0849 -1.274323 1.481427 
1 1 1   -8   30   17 o   18.654   0.6905  345.821   25.482  289.248   33.524  423.233   39.215   16.879   0.9930   20.428   0.9598 -3.548597 1.381088 
1 1 1   -8   30   18 o   9.1476   0.9386   83.598   16.896   72.949   21.657  100.159   27.007   8.4320   1.2842   9.8632   1.3691 -1.431133 1.877117 
1 1 1   -8   30   19 o   16.794   0.7551  287.045   25.336  281.382   34.903  293.353   36.836   16.625   1.0497   16.964   1.0857 -0.3394470 1.510217 
1 1 1   -8   30   20 o   50.071   0.9495  2584.79   95.043  2556.06  132.143  2615.59  136.800   49.801   1.3267   50.341   1.3587 -0.5400696 1.899054 
1 1 1   -8   30   21 o   21.485   0.7300  469.255   31.323  440.156   42.989  502.188   45.733   20.777   1.0346   22.194   1.0303 -1.417545 1.460075 
1 1 1   -8   30   22 o   12.554   0.6694  151.995   13.366  174.804   31.028  146.798   14.810   13.037   1.1900   12.071   0.6135 0.9669170 1.338798 
1 1 1   -8   30   23 o   15.046   0.6033  213.474   15.436  262.749   33.168  199.852   17.440   16.017   1.0354   14.076   0.6195 1.940764 1.206574 
1 1 1   -8   30   24 o   5.9385   1.0302   30.293   8.8728   51.562   25.205   27.285   9.4795   6.7905   1.8193   5.0864   0.9672 1.704130 2.060377 
1 1 1   -8   30   25 o   7.4929   0.8791   40.669   10.173   95.503   26.951   31.558   10.986   9.5293   1.4141   5.4565   1.0447 4.072828 1.758187 
1 1 1   -8   30   26 o   3.5139   0.9730   10.020   7.6049  -8.8602   24.958   11.953   7.9846   3.6223   1.6324   3.4055   1.0595 0.2167788 1.946099 
1 1 1   -8   30   27 o   20.240   0.5741  397.585   20.002  459.622   41.631  378.966   22.807   21.119   0.9856   19.362   0.5890 1.757200 1.148180 
1 1 1   -8   30   28 o   5.9300   1.0767   25.042   10.164   68.996   26.789   17.650   10.986   7.7854   1.7616   4.0745   1.2384 3.710804 2.153372 
1 1 1   -8   30   29 o   5.0158   1.0657   27.094   10.361   0.0000   0.0000   27.094   10.361  ?   ?    5.0158   1.0657      ?      ? 
1 1 1   -8   30   30 f   13.963   0.6593  198.372   18.412   0.0000   0.0000  198.372   18.412  ?   ?    13.963   0.6593      ?      ? 
1 1 1   -8   30   31 o   2.0448   0.9393  -5.7777   8.7744   0.0000   0.0000  -5.7777   8.7744  ?   ?    2.0448   0.9393      ?      ? 
1 1 1   -8   30   32 o   10.636   0.7670  107.450   13.585  145.626   30.479   97.985   15.176   11.532   1.3215   9.7392   0.7791 1.793009 1.534049 
1 1 1   -8   30   33 o   11.716   0.7505  139.079   14.568  159.799   31.729  133.544   16.399   12.047   1.3169   11.385   0.7202 0.6614761 1.500974 
1 1 1   -8   30   34 o   5.6391   1.2736   34.139   15.639   58.687   27.908   22.902   18.883   6.7373   1.9558   4.5408   1.6320 2.196515 2.547293 
1 1 1   -8   30   35 o   4.7387   1.1744   27.330   14.205   14.126   25.425   33.322   17.126   4.2368   1.7777   5.2407   1.5353 -1.003897 2.348862 
1 1 1   -8   30   36 o   3.7191   1.6791  -0.4128   26.547  -0.4128   26.547   0.0000   0.0000   3.7191   1.6791  ?   ?       ?      ? 
1 1 1   -8   30   37 o   4.5728   1.1222   27.138   13.188   7.1921   27.293   33.213   15.063   3.9378   1.7453   5.2077   1.4111 -1.269807 2.244362 
1 1 1   -8   31    1 o   13.392   0.5103  175.967   12.015  171.178   13.897  190.138   23.907   13.060   0.5321   13.723   0.8710 -0.6632433 1.020675 
1 1 1   -8   31    2 f   14.923   0.5086  226.875   13.122  229.669   15.192  218.667   26.039   15.131   0.5020   14.715   0.8848 0.4160309 1.017298 
1 1 1   -8   31    3 o   17.671   0.5282  305.249   17.906  283.893   22.044  346.665   30.698   16.803   0.6559   18.538   0.8280 -1.735090 1.056303 
1 1 1   -8   31    4 o   23.239   0.6572  544.972   30.514  577.235   44.223  515.649   42.159   23.895   0.9254   22.582   0.9335 1.312796 1.314390 
1 1 1   -8   31    5 o   32.968   1.0292  1101.80   67.859   0.0000   0.0000  1101.80   67.859  ?   ?    32.968   1.0292      ?      ? 
1 1 1   -8   31    6 o   24.782   0.9397  621.236   46.576   0.0000   0.0000  621.236   46.576  ?   ?    24.782   0.9397      ?      ? 
1 1 1   -8   31    7 o   21.323   0.9219  459.789   39.318   0.0000   0.0000  459.789   39.318  ?   ?    21.323   0.9219      ?      ? 
1 1 1   -8   31    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   31    9 f   25.713   0.9430  669.003   48.497  669.003   48.497   0.0000   0.0000   25.713   0.9430  ?   ?       ?      ? 
1 1 1   -8   31   10 o   5.1087   1.5721   27.071   17.633   27.071   17.633   0.0000   0.0000   5.1087   1.5721  ?   ?       ?      ? 
1 1 1   -8   31   11 o   24.670   0.9248  615.819   45.628  615.819   45.628   0.0000   0.0000   24.670   0.9248  ?   ?       ?      ? 
1 1 1   -8   31   12 o   17.438   0.6571  307.063   22.885  289.644   31.421  326.743   33.398   16.913   0.9289   17.963   0.9296 -1.050358 1.314155 
1 1 1   -8   31   13 f   33.322   0.7402  1128.30   49.298  1115.02   68.301  1142.73   71.226   33.125   1.0309   33.518   1.0625 -0.3925285 1.480469 
1 1 1   -8   31   14 o   8.4846   1.0645   83.760   16.236  103.350   20.602   51.657   26.374   10.084   1.0215   6.8847   1.8679 3.199753 2.128947 
1 1 1   -8   31   15 o   30.957   0.7254  970.133   44.809  893.048   61.206  1059.17   65.779   29.634   1.0327   32.280   1.0189 -2.645872 1.450725 
1 1 1   -8   31   16 o   24.150   0.6926  589.739   33.337  561.868   44.934  623.862   49.720   23.528   0.9549   24.773   1.0035 -1.244879 1.385257 
1 1 1   -8   31   17 o   14.379   0.7583  210.492   21.512  208.652   28.157  213.073   33.341   14.326   0.9827   14.431   1.1552 -0.1057892 1.516626 
1 1 1   -8   31   18 o   14.981   0.7579  229.984   22.315  234.262   29.157  223.934   34.670   15.179   0.9604   14.782   1.1728 0.3978596 1.515843 
1 1 1   -8   31   19 o   18.678   0.7130  355.948   26.404  357.708   35.171  353.673   39.971   18.755   0.9376   18.601   1.0744 0.1544876 1.426043 
1 1 1   -8   31   20 o   19.339   0.7291  380.717   28.130  358.038   38.156  407.716   41.633   18.716   1.0194   19.962   1.0428 -1.246187 1.458272 
1 1 1   -8   31   21 f   5.2144   1.2801   25.810   17.472   40.381   23.598   8.1299   25.994   6.0630   1.8089   4.3658   1.8118 1.697234 2.560233 
1 1 1   -8   31   22 o   21.734   0.7418  488.382   31.972  517.498   43.408  453.854   47.271   22.491   0.9650   20.977   1.1267 1.514051 1.483503 
1 1 1   -8   31   23 f   5.2633   1.0194   33.214   10.763   11.541   24.594   38.348   11.970   4.4102   1.7887   6.1164   0.9785 -1.706166 2.038815 
1 1 1   -8   31   24 o   6.7743   0.9272   33.582   8.9738   78.879   25.710   27.298   9.5760   8.4734   1.5751   5.0753   0.9789 3.398117 1.854454 
1 1 1   -8   31   25 o   7.5874   0.9247   54.669   9.9789   72.731   26.304   51.633   10.785   8.0529   1.6872   7.1218   0.7572 0.9311271 1.849338 
1 1 1   -8   31   26 o   6.8008   1.0194   49.530   9.9513   50.998   26.250   49.284   10.754   6.6497   1.8865   6.9519   0.7735 -0.3022547 2.038899 
1 1 1   -8   31   27 o   11.168   0.7506  132.434   12.749  125.287   29.690  134.050   14.116   10.836   1.3700   11.501   0.6137 -0.6652050 1.501187 
1 1 1   -8   31   28 o   9.6892   0.6305   95.343   12.217   0.0000   0.0000   95.343   12.217  ?   ?    9.6892   0.6305      ?      ? 
1 1 1   -8   31   29 o   5.6355   0.8561   32.772   9.6492   0.0000   0.0000   32.772   9.6492  ?   ?    5.6355   0.8561      ?      ? 
1 1 1   -8   31   30 o   8.2419   0.6978   69.630   11.503   0.0000   0.0000   69.630   11.503  ?   ?    8.2419   0.6978      ?      ? 
1 1 1   -8   31   31 o   11.020   0.7471  120.170   13.640  146.362   30.125  113.415   15.298   11.549   1.3042   10.491   0.7291 1.058043 1.494121 
1 1 1   -8   31   32 o   7.5152   1.0388   64.972   11.475   64.104   27.934   65.148   12.586   7.1096   1.9196   7.9207   0.7945 -0.8111262 2.077539 
1 1 1   -8   31   33 o   4.1170   1.0612   17.769   9.3574   10.182   26.161   18.883   10.020   4.1410   1.7728   4.0929   1.1671 0.4809570E-01 2.122482 
1 1 1   -8   31   34 o   10.153   0.8114  108.254   12.076  121.304   30.282  105.787   13.168   10.184   1.4867   10.122   0.6504 0.6183624E-01 1.622777 
1 1 1   -8   31   35 o   4.9546   1.0113   34.255   11.823   4.5288   25.145   42.693   13.397   3.7776   1.6746   6.1317   1.1342 -2.354134 2.022581 
1 1 1   -8   32    1 o   21.700   0.5248  482.587   19.914  491.537   23.231  457.785   38.671   22.128   0.5249   21.273   0.9089 0.8550625 1.049615 
1 1 1   -8   32    2 o   18.411   0.4800  320.121   15.663  298.144   18.048  387.171   31.525   17.234   0.5236   19.588   0.8047 -2.353996 0.9600748 
1 1 1   -8   32    3 o   10.507   0.7013  111.946   14.728  117.227   20.917  106.754   20.741   10.755   0.9724   10.258   1.0109 0.4971266 1.402678 
1 1 1   -8   32    4 o   23.875   0.6665  577.924   31.785  561.484   45.733  593.284   44.206   23.537   0.9715   24.213   0.9129 -0.6762733 1.333098 
1 1 1   -8   32    5 o   18.349   0.9093  340.752   33.371   0.0000   0.0000  340.752   33.371  ?   ?    18.349   0.9093      ?      ? 
1 1 1   -8   32    6 o   12.851   0.9715  167.471   24.970   0.0000   0.0000  167.471   24.970  ?   ?    12.851   0.9715      ?      ? 
1 1 1   -8   32    7 o   2.9824   1.3110  -3.4469   15.104   0.0000   0.0000  -3.4469   15.104  ?   ?    2.9824   1.3110      ?      ? 
1 1 1   -8   32    8 o   7.2957   1.3917   56.490   19.566   56.490   19.566   0.0000   0.0000   7.2957   1.3917  ?   ?       ?      ? 
1 1 1   -8   32    9 o   15.756   0.9254  251.554   29.160  251.554   29.160   0.0000   0.0000   15.756   0.9254  ?   ?       ?      ? 
1 1 1   -8   32   10 o   23.028   0.9281  537.495   42.746  537.495   42.746   0.0000   0.0000   23.028   0.9281  ?   ?       ?      ? 
1 1 1   -8   32   11 o   17.647   0.6649  315.259   23.445  300.422   32.390  331.587   33.979   17.211   0.9410   18.082   0.9396 -0.8710651 1.329743 
1 1 1   -8   32   12 o   23.415   0.6749  558.229   31.482  581.999   43.275  531.507   45.883   23.964   0.9029   22.866   1.0033 1.098644 1.349780 
1 1 1   -8   32   13 o   6.9597   1.1280   53.095   15.023   55.782   18.982   48.590   24.580   7.2470   1.3596   6.6725   1.8003 0.5744753 2.256001 
1 1 1   -8   32   14 o   20.999   0.6874  447.277   28.687  439.004   38.322  457.821   43.263   20.797   0.9214   21.202   1.0202 -0.4055519 1.374704 
1 1 1   -8   32   15 o   30.545   0.7290  947.657   44.441  897.631   60.468  1006.42   65.535   29.679   1.0187   31.412   1.0432 -1.732744 1.458073 
1 1 1   -8   32   16 o   15.491   0.7252  242.710   22.240  230.574   29.149  259.617   34.405   15.048   0.9685   15.933   1.0797 -0.8850651 1.450413 
1 1 1   -8   32   17 o   5.8967   1.0565   39.253   15.498   64.171   19.580  -2.5476   25.360   7.8826   1.2420   3.9109   1.7095 3.971697 2.113028 
1 1 1   -8   32   18 f   11.733   0.8348  139.672   19.293  129.064   24.848  155.774   30.614   11.203   1.1090   12.263   1.2482 -1.059876 1.669680 
1 1 1   -8   32   19 o   22.302   0.7079  508.054   31.300  498.732   41.456  520.413   47.735   22.097   0.9380   22.507   1.0604 -0.4097786 1.415781 
1 1 1   -8   32   20 o   6.9405   1.1946   55.022   17.728   75.826   23.684   28.517   26.733   8.5001   1.3932   5.3809   1.9409 3.119226 2.389127 
1 1 1   -8   32   21 o   5.1364   1.2918   23.769   17.289   10.927   23.372   39.285   25.692   4.3003   1.7438   5.9725   1.9063 -1.672168 2.583542 
1 1 1   -8   32   22 o   4.0879   1.2179   3.7853   17.314  -5.9074   24.017   14.272   24.982   3.6409   1.6240   4.5348   1.8154 -0.8938997 2.435827 
1 1 1   -8   32   23 o   7.9328   1.2352   70.272   19.014   60.883   25.421   82.194   28.646   7.3206   1.7583   8.5449   1.7354 -1.224379 2.470499 
1 1 1   -8   32   24 o   4.0213   1.1863   2.4595   16.698 -12.7703   23.050   19.279   24.223   3.3226   1.5248   4.7200   1.8178 -1.397434 2.372645 
1 1 1   -8   32   25 o   10.730   0.6769   99.621   11.648  154.410   28.338   88.483   12.777   12.133   1.1679   9.3283   0.6849 2.804263 1.353863 
1 1 1   -8   32   26 o   4.3702   1.0103   18.610   7.2268   17.135   24.004   18.757   7.5784   4.5570   1.7939   4.1835   0.9299 0.3735118 2.020541 
1 1 1   -8   32   27 o   10.386   0.7220  101.747   11.585  131.214   28.505   95.916   12.680   11.067   1.2879   9.7049   0.6533 1.361702 1.444082 
1 1 1   -8   32   28 o   5.2791   0.8605   28.897   9.0849   0.0000   0.0000   28.897   9.0849  ?   ?    5.2791   0.8605      ?      ? 
1 1 1   -8   32   29 o   8.7817   0.6894   79.195   12.109   0.0000   0.0000   79.195   12.109  ?   ?    8.7817   0.6894      ?      ? 
1 1 1   -8   32   30 o   6.8713   0.8599   49.292   11.818   0.0000   0.0000   49.292   11.818  ?   ?    6.8713   0.8599      ?      ? 
1 1 1   -8   32   31 o   7.7716   0.9425   62.756   11.553   78.335   26.121   58.968   12.882   8.0436   1.6780   7.4995   0.8588 0.5440536 1.885011 
1 1 1   -8   32   32 o   7.1158   1.0289   53.175   11.277   70.764   27.254   49.541   12.387   7.3994   1.8473   6.8323   0.9065 0.5671225 2.057758 
1 1 1   -8   32   33 o   3.3393   1.0161  -0.2996   8.0286   23.552   24.013  -3.3015   8.5189   4.5754   1.7964   2.1033   0.9502 2.472097 2.032227 
1 1 1   -8   32   34 o   6.0433   1.0612   35.359   9.8537   64.702   25.799   30.348   10.662   6.9139   1.8352   5.1728   1.0660 1.741099 2.122334 
1 1 1   -8   33    1 o   18.097   0.4945  317.979   15.826  304.982   18.313  356.327   31.456   17.425   0.5255   18.770   0.8379 -1.345226 0.9890746 
1 1 1   -8   33    2 o   7.5944   0.7808   74.473   7.9444   82.886   8.8619   40.039   17.929   9.0866   0.4876   6.1021   1.4835 2.984571 1.561585 
1 1 1   -8   33    3 o   14.803   0.6577  222.128   19.466  225.939   27.894  218.510   27.178   14.925   0.9345   14.680   0.9257 0.2454834 1.315329 
1 1 1   -8   33    4 o   13.174   0.9519  176.133   25.081   0.0000   0.0000  176.133   25.081  ?   ?    13.174   0.9519      ?      ? 
1 1 1   -8   33    5 o   11.008   1.0149  123.253   22.344   0.0000   0.0000  123.253   22.344  ?   ?    11.008   1.0149      ?      ? 
1 1 1   -8   33    6 o   17.726   0.9269  318.755   32.860   0.0000   0.0000  318.755   32.860  ?   ?    17.726   0.9269      ?      ? 
1 1 1   -8   33    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   33    8 o   7.1130   1.4142   54.031   19.410   54.031   19.410   0.0000   0.0000   7.1130   1.4142  ?   ?       ?      ? 
1 1 1   -8   33    9 o   19.991   0.9222  405.698   36.874  405.698   36.874   0.0000   0.0000   19.991   0.9222  ?   ?       ?      ? 
1 1 1   -8   33   10 o   6.9323   1.4205   51.475   19.033   51.475   19.033   0.0000   0.0000   6.9323   1.4205  ?   ?       ?      ? 
1 1 1   -8   33   11 o   19.036   0.6731  370.302   25.495  396.466   35.242  341.572   36.930   19.765   0.8915   18.308   1.0086 1.456835 1.346116 
1 1 1   -8   33   12 o   18.464   0.6684  346.924   24.611  347.247   33.569  346.549   36.188   18.486   0.9080   18.443   0.9811 0.4313278E-01 1.336749 
1 1 1   -8   33   13 o   13.910   0.7323  193.790   20.155  169.684   26.286  228.182   31.397   12.887   1.0199   14.934   1.0512 -2.047207 1.464665 
1 1 1   -8   33   14 o   22.137   0.6956  501.096   30.556  504.208   40.839  497.138   46.054   22.246   0.9179   22.029   1.0453 0.2169189 1.391110 
1 1 1   -8   33   15 o   15.591   0.7319  249.890   22.410  252.949   29.184  245.494   34.985   15.746   0.9267   15.436   1.1332 0.3094120 1.463877 
1 1 1   -8   33   16 o   16.828   0.7096  287.301   23.675  269.616   31.134  311.547   36.455   16.238   0.9587   17.418   1.0465 -1.180239 1.419222 
1 1 1   -8   33   17 o   3.2910   1.0304  -5.5213   13.764   3.9604   17.045 -23.2894   23.334   3.5015   1.4613   3.0804   1.4531 0.4211042 2.060853 
1 1 1   -8   33   18 o   7.0260   1.1939   52.890   16.256   44.630   20.603   66.512   26.460   6.3431   1.6187   7.7089   1.7555 -1.365749 2.387863 
1 1 1   -8   33   19 o   4.8970   1.1696   23.969   15.154   37.884   19.269   1.4037   24.537   5.8409   1.6015   3.9532   1.7050 1.887714 2.339235 
1 1 1   -8   33   20 o   14.390   0.7807  213.504   22.105  207.063   28.624  223.021   34.794   14.166   1.0103   14.614   1.1904 -0.4484901 1.561322 
1 1 1   -8   33   21 o   20.503   0.7477  437.355   30.429  452.348   41.067  419.105   45.310   20.945   0.9804   20.062   1.1293 0.8830757 1.495441 
1 1 1   -8   33   22 o   4.2277   1.1663   6.5772   16.629   29.686   22.208 -22.9204   25.090   5.2496   1.7772   3.2059   1.5107 2.043726 2.332522 
1 1 1   -8   33   23 o   6.0825   1.2931   40.378   18.283   19.591   25.145   63.698   26.633   4.7506   1.8458   7.4145   1.8115 -2.663861 2.586178 
1 1 1   -8   33   24 o   5.0076   1.2660   24.223   17.536   40.489   23.483   3.7157   26.367   5.9175   1.8131   4.0976   1.7674 1.819893 2.531963 
1 1 1   -8   33   25 o   6.2157   1.3502   46.032   18.747   55.042   25.923   36.154   27.142   6.7996   1.8548   5.6318   1.9627 1.167815 2.700491 
1 1 1   -8   33   26 o   13.427   0.8457  193.315   22.672  206.452   32.207  180.410   31.921   13.907   1.1579   12.946   1.2329 0.9612341 1.691366 
1 1 1   -8   33   27 o   9.5554   0.7708   94.374   14.731   0.0000   0.0000   94.374   14.731  ?   ?    9.5554   0.7708      ?      ? 
1 1 1   -8   33   28 o   21.354   0.5744  464.889   24.531   0.0000   0.0000  464.889   24.531  ?   ?    21.354   0.5744      ?      ? 
1 1 1   -8   33   29 o   6.9080   0.7307   49.360   10.096   0.0000   0.0000   49.360   10.096  ?   ?    6.9080   0.7307      ?      ? 
1 1 1   -8   33   30 o   3.2408   0.9888   4.7558   7.6745   6.3944   24.289   4.5740   8.0889   3.8786   1.6845   2.6030   1.0360 1.275620 1.977629 
1 1 1   -8   33   31 f   3.1800   1.0022  -4.4114   8.0453   20.485   24.600  -7.3932   8.5134   4.4580   1.7956   1.9019   0.8911 2.556083 2.004496 
1 1 1   -8   33   32 o   7.7591   0.9509   65.496   11.539   79.616   26.087   62.061   12.867   7.8777   1.7052   7.6405   0.8420 0.2371631 1.901751 
1 1 1   -8   34    1 o   22.773   0.5018  497.348   20.315  468.739   23.503  581.859   40.395   21.589   0.5443   23.958   0.8430 -2.369282 1.003504 
1 1 1   -8   34    2 o   7.0630   0.6994   48.704   9.0205   45.846   10.622   56.101   17.085   6.7306   0.7890   7.3954   1.1551 -0.6647964 1.398897 
1 1 1   -8   34    3 o   12.806   0.6866  167.624   17.513  154.291   25.154  180.168   24.399   12.297   1.0228   13.315   0.9162 -1.017448 1.373149 
1 1 1   -8   34    4 o   18.942   0.9192  364.745   34.824   0.0000   0.0000  364.745   34.824  ?   ?    18.942   0.9192      ?      ? 
1 1 1   -8   34    5 o   4.1706   1.4943   15.865   15.819   0.0000   0.0000   15.865   15.819  ?   ?    4.1706   1.4943      ?      ? 
1 1 1   -8   34    6 o   24.527   0.9603  612.942   47.105   0.0000   0.0000  612.942   47.105  ?   ?    24.527   0.9603      ?      ? 
1 1 1   -8   34    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   34    8 o   7.5002   1.3707   60.178   19.803   60.178   19.803   0.0000   0.0000   7.5002   1.3707  ?   ?       ?      ? 
1 1 1   -8   34    9 o   5.2412   1.5586   29.528   17.541   29.528   17.541   0.0000   0.0000   5.2412   1.5586  ?   ?       ?      ? 
1 1 1   -8   34   10 o   12.636   0.9850  163.287   24.893  163.287   24.893   0.0000   0.0000   12.636   0.9850  ?   ?       ?      ? 
1 1 1   -8   34   11 o   16.923   0.6787  293.705   22.884  308.066   31.565  277.793   33.226   17.380   0.9081   16.467   1.0089 0.9135475 1.357365 
1 1 1   -8   34   12 o   13.581   0.7117  188.842   19.297  185.333   26.409  192.860   28.264   13.454   0.9815   13.708   1.0309 -0.2539701 1.423401 
1 1 1   -8   34   13 o   15.065   0.7258  234.328   21.489  240.620   28.156  225.550   33.258   15.348   0.9173   14.782   1.1250 0.5664625 1.451508 
1 1 1   -8   34   14 o   5.1722   1.1715   28.987   14.642   39.327   18.426   11.275   24.117   5.9771   1.5338   4.3673   1.7712 1.609800 2.343019 
1 1 1   -8   34   15 o   9.5865   0.9069   91.036   16.917   70.740   21.344  125.329   27.745   8.2200   1.2983   10.953   1.2665 -2.733106 1.813770 
1 1 1   -8   34   16 o   13.488   0.7660  184.893   20.323  170.627   26.087  206.922   32.416   12.866   1.0138   14.109   1.1487 -1.242903 1.532091 
1 1 1   -8   34   17 o   11.638   0.8324  138.408   18.967  127.819   24.104  155.622   30.734   11.102   1.0856   12.174   1.2623 -1.071914 1.664873 
1 1 1   -8   34   18 o   8.9530   1.0199   87.256   17.152   89.487   21.811   83.640   27.766   9.2541   1.1785   8.6519   1.6650 0.6021194 2.039864 
1 1 1   -8   34   19 o   4.3637   1.1154   14.904   14.751   31.888   18.410 -15.5541   24.655   5.3586   1.5975   3.3689   1.5572 1.989721 2.230854 
1 1 1   -8   34   20 o   11.252   0.8570  129.736   18.809  118.127   23.698  149.498   30.920   10.634   1.1143   11.870   1.3024 -1.236345 1.714075 
1 1 1   -8   34   21 o   20.419   0.7271  436.315   29.320  451.652   38.982  416.339   44.490   20.905   0.9323   19.932   1.1160 0.9729691 1.454220 
1 1 1   -8   34   22 o   4.7912   1.2617   21.914   16.819   31.686   22.523   9.5958   25.288   5.3246   1.7899   4.2577   1.7787 1.066916 2.523372 
1 1 1   -8   34   23 o   22.395   0.7520  528.611   33.430  538.401   44.935  516.475   50.027   22.702   0.9897   22.089   1.1324 0.6127033 1.503933 
1 1 1   -8   34   24 o   12.933   0.8872  185.923   22.104  227.475   30.333  138.868   32.279   14.677   1.0334   11.189   1.4424 3.487464 1.774381 
1 1 1   -8   34   25 f   13.060   0.8275  183.608   21.577  169.375   29.964  198.938   31.098   12.513   1.1973   13.607   1.1427 -1.094011 1.655042 
1 1 1   -8   34   26 o   5.5346   1.2703   36.002   16.740   50.985   24.311   22.493   23.084   6.4150   1.8140   4.6542   1.7789 1.760751 2.540689 
1 1 1   -8   34   27 o   5.3301   1.8003   34.696   22.787   0.0000   0.0000   34.696   22.787  ?   ?    5.3301   1.8003      ?      ? 
1 1 1   -8   34   28 o   4.2342   0.9079   19.629   7.4575   0.0000   0.0000   19.629   7.4575  ?   ?    4.2342   0.9079      ?      ? 
1 1 1   -8   34   29 o   3.1530   1.0058   10.704   7.1525   0.0000   0.0000   10.704   7.1525  ?   ?    3.1530   1.0058      ?      ? 
1 1 1   -8   34   30 f   8.1038   0.8381   52.144   10.927  123.941   26.850   37.893   11.963   10.403   1.2905   5.8049   1.0698 4.597899 1.676296 
1 1 1   -8   35    1 o   11.223   0.5313  122.692   9.9847  118.727   11.276  137.086   21.485   10.860   0.5192   11.586   0.9272 -0.7259865 1.062649 
1 1 1   -8   35    2 o   14.343   0.6711  211.182   19.162  194.155   27.606  227.014   26.620   13.764   1.0028   14.921   0.8920 -1.156998 1.342156 
1 1 1   -8   35    3 o   1.9868   0.6832 -20.9659   8.6433 -18.5266   12.179 -23.4416   12.269   2.0479   0.9885   1.9257   0.9433 0.1222953 1.366396 
1 1 1   -8   35    4 o   20.586   0.9314  432.949   38.347   0.0000   0.0000  432.949   38.347  ?   ?    20.586   0.9314      ?      ? 
1 1 1   -8   35    5 o   16.896   0.9388  291.794   31.724   0.0000   0.0000  291.794   31.724  ?   ?    16.896   0.9388      ?      ? 
1 1 1   -8   35    6 o   16.869   0.9480  291.041   31.984   0.0000   0.0000  291.041   31.984  ?   ?    16.869   0.9480      ?      ? 
1 1 1   -8   35    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   35    8 o   26.091   0.9763  697.695   50.942  697.695   50.942   0.0000   0.0000   26.091   0.9763  ?   ?       ?      ? 
1 1 1   -8   35    9 o   14.148   0.9762  205.286   27.624  205.286   27.624   0.0000   0.0000   14.148   0.9762  ?   ?       ?      ? 
1 1 1   -8   35   10 o   6.6825   1.0542   49.027   13.738   45.861   19.242   52.319   19.621   6.4500   1.5170   6.9150   1.4643 -0.4649568 2.108451 
1 1 1   -8   35   11 o   13.810   0.7302  199.771   19.796  234.163   27.397  162.196   28.637   15.122   0.9058   12.499   1.1456 2.623881 1.460458 
1 1 1   -8   35   12 o   13.487   0.7577  188.794   20.110  191.541   26.338  184.954   31.143   13.648   0.9649   13.326   1.1685 0.3221130 1.515435 
1 1 1   -8   35   13 o   6.3573   1.1433   46.358   14.363   50.290   17.995   39.454   23.841   6.7875   1.3728   5.9272   1.8287 0.8602996 2.286579 
1 1 1   -8   35   14 o   6.0209   1.1818   38.421   14.344   31.160   17.864   51.595   24.063   5.3121   1.5713   6.7297   1.7657 -1.417582 2.363680 
1 1 1   -8   35   15 o   5.3510   1.1898   32.343   14.631   39.584   18.397   19.882   24.133   5.9530   1.5352   4.7490   1.8180 1.203960 2.379516 
1 1 1   -8   35   16 o   6.1788   1.1403   35.983   14.794   17.032   18.199   72.894   25.399   4.2995   1.5932   8.0582   1.6319 -3.758720 2.280663 
1 1 1   -8   35   17 o   11.884   0.8182  148.943   18.923  152.015   24.314  144.225   30.134   12.109   1.0040   11.660   1.2922 0.4492760 1.636410 
1 1 1   -8   35   18 o   17.572   0.7190  318.409   25.023  302.668   32.854  340.156   38.616   17.095   0.9609   18.049   1.0698 -0.9534874 1.437981 
1 1 1   -8   35   19 o   4.3369   1.1702   10.083   14.450  -2.6467   17.970   33.372   24.307   3.2175   1.4216   5.4563   1.8593 -2.238796 2.340460 
1 1 1   -8   35   20 o   19.678   0.7198  402.616   27.982  389.736   36.586  420.772   43.437   19.361   0.9448   19.995   1.0862 -0.6336823 1.439637 
1 1 1   -8   35   21 o   5.4982   1.2586   32.803   15.122   26.334   18.477   45.927   26.318   4.8513   1.6212   6.1451   1.9255 -1.293793 2.517103 
1 1 1   -8   35   22 o   6.3920   1.2393   47.115   15.750   40.454   19.476   59.703   26.774   5.8442   1.6134   6.9398   1.8817 -1.095669 2.478632 
1 1 1   -8   35   23 o   5.1077   1.2768   30.203   16.387   34.025   22.494   25.880   23.920   5.3418   1.7888   4.8736   1.8224 0.4682407 2.553595 
1 1 1   -8   35   24 o   10.084   0.9407  112.731   18.945  116.500   26.481  108.779   27.114   10.288   1.2870   9.8793   1.3722 0.4084530 1.881335 
1 1 1   -8   35   25 o   5.7864   1.2697   41.976   16.220   41.668   23.455   42.259   22.456   5.7562   1.8197   5.8166   1.7712 -0.6034231E-01 2.539395 
1 1 1   -8   35   26 o   6.5139   1.2608   54.093   16.978   61.723   24.602   47.155   23.461   6.9763   1.7626   6.0514   1.8032 0.9249558 2.521561 
1 1 1   -8   35   27 o   8.2878   1.5878   83.621   25.360   0.0000   0.0000   83.621   25.360  ?   ?    8.2878   1.5878      ?      ? 
1 1 1   -8   35   28 f   8.4722   1.6003   89.065   26.123   0.0000   0.0000   89.065   26.123  ?   ?    8.4722   1.6003      ?      ? 
1 1 1   -8   36    1 o   10.398   0.5464  103.591   9.8409   97.599   11.229  123.434   20.435   9.8305   0.5711   10.966   0.9317 -1.135626 1.092817 
1 1 1   -8   36    2 o   9.9893   0.7419  103.617   14.746   94.792   21.267  111.787   20.463   9.5576   1.1125   10.421   0.9818 -0.8634129 1.483826 
1 1 1   -8   36    3 o   3.2266   0.9396   3.7350   9.8622  -0.2243   13.490   8.2814   14.455   2.9324   1.2645   3.5207   1.3901 -0.5883389 1.879166 
1 1 1   -8   36    4 o   3.7123   1.4354   10.454   15.149   0.0000   0.0000   10.454   15.149  ?   ?    3.7123   1.4354      ?      ? 
1 1 1   -8   36    5 o   4.3612   1.5236   18.874   16.360   0.0000   0.0000   18.874   16.360  ?   ?    4.3612   1.5236      ?      ? 
1 1 1   -8   36    6 o   19.780   0.9484  402.310   37.518   0.0000   0.0000  402.310   37.518  ?   ?    19.780   0.9484      ?      ? 
1 1 1   -8   36    7 o   18.134   0.9579  338.440   34.743  338.440   34.743   0.0000   0.0000   18.134   0.9579  ?   ?       ?      ? 
1 1 1   -8   36    8 o   17.509   0.9473  315.388   33.171  315.388   33.171   0.0000   0.0000   17.509   0.9473  ?   ?       ?      ? 
1 1 1   -8   36    9 o   14.457   1.0472  216.474   30.279  216.474   30.279   0.0000   0.0000   14.457   1.0472  ?   ?       ?      ? 
1 1 1   -8   36   10 o   14.812   0.6987  225.929   20.661  208.342   28.485  245.454   30.012   14.198   1.0031   15.426   0.9728 -1.227663 1.397356 
1 1 1   -8   36   11 o   4.3697   1.0011   16.123   12.319   36.012   16.485  -9.0324   18.539   5.6946   1.4450   3.0449   1.3859 2.649713 2.002230 
1 1 1   -8   36   12 o   10.249   0.8563  108.927   17.364  100.293   22.646  121.243   27.049   9.7850   1.1572   10.712   1.2625 -0.9274607 1.712597 
1 1 1   -8   36   13 o   13.044   0.7630  173.492   19.677  150.413   25.621  206.683   30.725   12.016   1.0661   14.071   1.0917 -2.055677 1.525952 
1 1 1   -8   36   14 o   4.9442   1.1909   26.093   13.755   26.492   17.085   25.359   23.191   4.9111   1.5531   4.9772   1.8058 -0.6617308E-01 2.381860 
1 1 1   -8   36   15 o   5.1875   1.1877   30.553   14.428   36.941   18.239   19.874   23.583   5.7047   1.5557   4.6704   1.7950 1.034272 2.375309 
1 1 1   -8   36   16 o   9.0379   1.0141   93.437   16.650  103.075   20.983   77.052   27.359   9.9189   1.0577   8.1568   1.7307 1.762117 2.028281 
1 1 1   -8   36   17 o   7.9023   1.0370   66.272   15.727   55.075   19.774   85.547   25.944   6.9823   1.4628   8.8224   1.4703 -1.840075 2.074069 
1 1 1   -8   36   18 o   4.4838   1.1756   15.804   13.991   5.5704   17.350   34.833   23.658   3.5120   1.4707   5.4555   1.8344 -1.943546 2.351224 
1 1 1   -8   36   19 o   5.8225   1.1294   43.282   15.321   60.013   19.196   13.924   25.429   7.2906   1.3667   4.3544   1.7983 2.936154 2.258743 
1 1 1   -8   36   20 o   4.1227   1.1503   7.4199   14.260  -5.5856   17.643   31.930   24.220   3.0200   1.3657   5.2254   1.8514 -2.205387 2.300604 
1 1 1   -8   36   21 o   6.7111   1.1915   54.912   15.788   57.126   20.214   51.448   25.281   7.0099   1.4879   6.4123   1.8615 0.5975838 2.383064 
1 1 1   -8   36   22 o   6.1349   1.0552   45.666   14.700   70.197   20.020   16.966   21.654   7.9880   1.2531   4.2819   1.6980 3.706038 2.110333 
1 1 1   -8   36   23 o   11.314   0.8550  142.331   19.095  152.316   25.765  130.162   28.442   11.860   1.0863   10.768   1.3207 1.091733 1.710017 
1 1 1   -8   36   24 o   3.9713   1.1142   6.7836   15.173   31.340   21.613 -17.0805   21.306   5.0322   1.7516   2.9104   1.3777 2.121735 2.228471 
1 1 1   -8   36   25 o   4.9335   1.2486   30.231   15.601   32.502   22.701   28.200   21.476   5.0649   1.7927   4.8021   1.7385 0.2628851 2.497187 
1 1 1   -8   36   26 o   11.522   1.2437  151.094   28.659   0.0000   0.0000  151.094   28.659  ?   ?    11.522   1.2437      ?      ? 
1 1 1   -8   37    1 o   4.4523   1.0336   20.869   10.775   16.350   15.635   24.956   14.868   4.1264   1.4848   4.7782   1.4382 -0.6517868 2.067139 
1 1 1   -8   37    2 o   3.4878   0.9405   6.5451   9.9674  -4.9105   13.948   18.501   14.249   2.7424   1.2294   4.2333   1.4236 -1.490963 1.880981 
1 1 1   -8   37    3 o   5.9949   1.0019   40.072   11.969   30.516   16.891   49.707   16.961   5.2390   1.5218   6.7508   1.3035 -1.511796 2.003715 
1 1 1   -8   37    4 o   6.0946   1.4575   41.414   17.527   0.0000   0.0000   41.414   17.527  ?   ?    6.0946   1.4575      ?      ? 
1 1 1   -8   37    5 o   5.3334   1.5108   31.744   16.849   0.0000   0.0000   31.744   16.849  ?   ?    5.3334   1.5108      ?      ? 
1 1 1   -8   37    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   37    7 o   3.2274   1.3869   0.9688   16.119   0.9688   16.119   0.0000   0.0000   3.2274   1.3869  ?   ?       ?      ? 
1 1 1   -8   37    8 o   19.032   0.9569  374.989   36.423  374.989   36.423   0.0000   0.0000   19.032   0.9569  ?   ?       ?      ? 
1 1 1   -8   37    9 o   9.5222   1.2741   96.499   24.264   96.499   24.264   0.0000   0.0000   9.5222   1.2741  ?   ?       ?      ? 
1 1 1   -8   37   10 o   18.343   0.6853  350.444   25.050  368.839   34.656  330.316   36.251   18.883   0.9176   17.802   1.0182 1.081566 1.370679 
1 1 1   -8   37   11 o   2.9157   0.9231  -4.7683   11.114  -1.2919   14.746  -9.3401   16.911   2.9764   1.3023   2.8551   1.3087 0.1213684 1.846215 
1 1 1   -8   37   12 o   12.947   0.7702  175.847   19.589  173.352   25.375  179.527   30.817   12.893   0.9840   13.001   1.1852 -0.1079798 1.540428 
1 1 1   -8   37   13 o   8.6710   0.9828   82.825   16.151   82.883   20.656   82.734   25.908   8.8253   1.1703   8.5168   1.5791 0.3084669 1.965502 
1 1 1   -8   37   14 o   16.254   0.7306  278.217   23.459  276.578   30.858  280.460   36.108   16.263   0.9488   16.244   1.1114 0.1809692E-01 1.461281 
1 1 1   -8   37   15 o   8.0654   1.0126   70.770   15.491   63.725   19.357   83.314   25.831   7.6548   1.2644   8.4759   1.5820 -0.8210974 2.025179 
1 1 1   -8   37   16 o   3.9911   1.1457   11.739   13.741   10.670   16.990   13.760   23.365   3.7409   1.4973   4.2414   1.7345 -0.5004199 2.291405 
1 1 1   -8   37   17 o   13.773   0.7883  206.225   21.009  216.807   27.055  190.152   33.344   14.358   0.9422   13.189   1.2641 1.168565 1.576584 
1 1 1   -8   37   18 o   10.958   0.8802  132.559   18.452  136.405   23.273  126.049   30.279   11.323   1.0277   10.592   1.4293 0.7313976 1.760420 
1 1 1   -8   37   19 o   11.771   0.8255  147.331   19.094  133.664   24.422  168.822   30.623   11.140   1.0961   12.401   1.2347 -1.261027 1.651040 
1 1 1   -8   37   20 o   3.0992   0.9819  -5.4082   12.559 -13.3617   16.432   5.7632   19.475   2.6088   1.2272   3.5897   1.5330 -0.9808576 1.963707 
1 1 1   -8   37   21 o   8.6473   0.9760   87.773   15.920   96.890   21.024   75.518   24.374   9.4132   1.1167   7.8815   1.6009 1.531689 1.951904 
1 1 1   -8   37   22 o   8.3044   1.0059   81.618   15.886   87.307   20.906   73.846   24.435   8.8727   1.1781   7.7361   1.6307 1.136652 2.011761 
1 1 1   -8   37   23 o   4.5609   1.1733   24.579   13.677   21.667   17.794   28.783   21.382   4.3198   1.5796   4.8020   1.7352 -0.4822073 2.346517 
1 1 1   -8   37   24 o   3.6318   1.0392   6.1118   13.554   24.374   18.038 -17.5775   20.544   4.4705   1.5963   2.7932   1.3309 1.677242 2.078337 
1 1 1   -8   38    1 o   5.2530   1.0854   30.056   12.018   39.472   19.089   23.874   15.468   5.8537   1.5895   4.6522   1.4785 1.201437 2.170867 
1 1 1   -8   38    2 o   7.1944   1.0571   56.812   14.317   66.305   23.715   51.368   17.958   7.6010   1.6101   6.7877   1.3701 0.8132973 2.114105 
1 1 1   -8   38    3 o   3.1660   0.9447   1.5050   10.741  -9.1328   16.496   9.3346   14.152   2.8143   1.2909   3.5178   1.3797 -0.7035291 1.889491 
1 1 1   -8   38    4 f   10.501   1.0517  115.850   22.088   0.0000   0.0000  115.850   22.088  ?   ?    10.501   1.0517      ?      ? 
1 1 1   -8   38    5 o   6.3016   1.4381   44.960   17.725   0.0000   0.0000   44.960   17.725  ?   ?    6.3016   1.4381      ?      ? 
1 1 1   -8   38    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   38    7 o   9.6632   1.1276   99.251   21.792   99.251   21.792   0.0000   0.0000   9.6632   1.1276  ?   ?       ?      ? 
1 1 1   -8   38    8 o   2.5429   1.1882 -11.9840   14.967 -11.9840   14.967   0.0000   0.0000   2.5429   1.1882  ?   ?       ?      ? 
1 1 1   -8   38    9 o   13.527   0.7662  194.143   20.534  230.529   29.833  161.386   28.307   14.783   1.0090   12.272   1.1533 2.511497 1.532419 
1 1 1   -8   38   10 o   7.0793   1.0827   57.988   14.843   61.628   21.994   54.944   20.114   7.2700   1.5594   6.8886   1.5023 0.3814335 2.165307 
1 1 1   -8   38   11 o   4.6432   1.1744   23.268   13.510   22.064   17.100   25.270   22.038   4.4838   1.5582   4.8026   1.7576 -0.3188462 2.348871 
1 1 1   -8   38   12 o   7.1121   1.1141   56.570   15.197   44.546   19.256   76.425   24.744   6.1432   1.5633   8.0810   1.5876 -1.937808 2.228142 
1 1 1   -8   38   13 o   13.879   0.7697  204.937   21.068  199.288   27.465  213.013   32.839   13.718   1.0011   14.040   1.1695 -0.3223705 1.539440 
1 1 1   -8   38   14 o   4.9905   1.2074   27.180   14.022   21.488   17.389   37.763   23.711   4.4295   1.5688   5.5515   1.8358 -1.122041 2.414791 
1 1 1   -8   38   15 o   6.8698   1.1163   58.668   15.143   67.723   19.119   43.427   24.805   7.8687   1.2149   5.8709   1.8730 1.997746 2.232507 
1 1 1   -8   38   16 o   2.9565   0.9476  -5.6762   12.229   2.9716   14.467 -27.3200   22.887   3.0974   1.3220   2.8155   1.3580 0.2819157 1.895202 
1 1 1   -8   38   17 f   9.1859   0.9277   91.509   16.600   80.583   20.816  110.594   27.512   8.5286   1.2203   9.8431   1.3975 -1.314514 1.855353 
1 1 1   -8   38   18 o   7.6473   1.0621   71.087   15.405   77.635   19.817   61.086   24.490   8.3771   1.1828   6.9175   1.7645 1.459551 2.124298 
1 1 1   -8   38   19 f   5.6286   1.1334   37.155   13.852   22.871   18.042   57.663   21.618   4.4370   1.5952   6.8202   1.6106 -2.383276 2.266841 
1 1 1   -8   38   20 o   5.2937   1.1174   35.984   13.889   49.606   18.568   18.682   20.927   6.3706   1.4848   4.2167   1.6702 2.153960 2.234724 
1 1 1   -8   38   21 o   3.4537   1.0464   6.2395   12.965   9.3933   17.289   2.1869   19.599   3.5495   1.4757   3.3579   1.4840 0.1916182 2.092876 
1 1 1   -8   39    1 o   12.711   0.7263  169.466   18.354  193.231   27.786  151.070   24.446   13.491   1.0298   11.932   1.0244 1.558531 1.452533 
1 1 1   -8   39    2 o   5.4243   1.1627   34.245   13.218   37.387   22.730   32.640   16.248   5.5559   1.7951   5.2928   1.4782 0.2631660 2.325362 
1 1 1   -8   39    3 o   10.077   0.8351  109.053   16.649  115.036   25.727  104.743   21.838   10.266   1.2531   9.8887   1.1042 0.3768435 1.670161 
1 1 1   -8   39    4 o   16.322   0.9716  281.163   31.719   0.0000   0.0000  281.163   31.719  ?   ?    16.322   0.9716      ?      ? 
1 1 1   -8   39    5 o   9.3684   1.1499   94.615   21.545   0.0000   0.0000   94.615   21.545  ?   ?    9.3684   1.1499      ?      ? 
1 1 1   -8   39    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   39    7 o   8.8216   1.3998   87.030   24.698   87.030   24.698   0.0000   0.0000   8.8216   1.3998  ?   ?       ?      ? 
1 1 1   -8   39    8 f   6.5095   1.7315   51.947   22.935   51.947   22.935   0.0000   0.0000   6.5095   1.7315  ?   ?       ?      ? 
1 1 1   -8   39    9 o   4.6017   1.0765   17.483   13.438   45.059   20.501  -3.2905   17.793   6.0982   1.6436   3.1052   1.3905 2.992973 2.152929 
1 1 1   -8   39   10 o   12.652   0.7775  172.726   19.604  190.548   27.988  155.560   27.468   13.334   1.0495   11.970   1.1474 1.364199 1.555017 
1 1 1   -8   39   11 o   5.4754   1.1576   34.243   15.780   8.8714   22.143   60.425   22.493   3.8926   1.6474   7.0581   1.6268 -3.165442 2.315294 
1 1 1   -8   39   12 o   9.5309   1.0418  106.709   18.961  124.890   26.384   87.289   27.268   10.606   1.2439   8.4563   1.6715 2.149297 2.083554 
1 1 1   -8   39   13 o   7.5370   1.1965   70.882   17.557   74.084   23.815   67.070   25.986   7.8317   1.5750   7.2422   1.8015 0.5895243 2.392902 
1 1 1   -8   39   14 o   13.168   0.8316  192.197   21.801  198.634   29.858  184.848   31.906   13.475   1.1079   12.860   1.2405 0.6152830 1.663178 
1 1 1   -8   39   15 o   13.087   0.7755  184.717   20.078  168.930   26.163  207.333   31.315   12.466   1.0494   13.709   1.1421 -1.243389 1.551066 
1 1 1   -8   39   16 o   11.215   0.8103  141.109   17.762  149.220   23.355  129.981   27.354   11.739   0.9948   10.691   1.2793 1.047112 1.620521 
1 1 1   -8   39   17 o   3.8345   1.0806   13.958   12.322   12.220   16.150   16.381   19.063   3.6565   1.4611   4.0124   1.5925 -0.3559661 2.161260 
1 1 1   -8   39   18 o   4.8053   1.1583   28.890   13.199   25.972   17.278   32.979   20.454   4.5791   1.5675   5.0315   1.7056 -0.4524374 2.316543 
1 1 1   -8   40    1 o   5.4631   1.0381   33.238   12.283   55.625   19.127   17.525   16.025   6.8671   1.4387   4.0592   1.4968 2.807928 2.076109 
1 1 1   -8   40    2 o   4.4769   1.1201   22.094   12.189   28.027   20.120   18.654   15.320   4.8345   1.6896   4.1194   1.4711 0.7151122 2.240280 
1 1 1   -8   40    3 o   4.7139   1.1518   26.477   13.001   23.124   22.432   28.173   15.953   4.5724   1.7522   4.8555   1.4955 -0.2830701 2.303630 
1 1 1   -8   40    4 o   4.1330   1.4880   18.767   15.705   0.0000   0.0000   18.767   15.705  ?   ?    4.1330   1.4880      ?      ? 
1 1 1   -8   40    5 o   9.3150   1.1315   95.076   21.080   0.0000   0.0000   95.076   21.080  ?   ?    9.3150   1.1315      ?      ? 
1 1 1   -8   40    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   40    7 o   5.2842   1.7762   35.413   22.179   35.413   22.179   0.0000   0.0000   5.2842   1.7762  ?   ?       ?      ? 
1 1 1   -8   40    8 o   3.3119   1.4772  -0.8073   19.873  -0.8073   19.873   0.0000   0.0000   3.3119   1.4772  ?   ?       ?      ? 
1 1 1   -8   40    9 o   6.0514   1.1742   47.835   14.990   36.211   23.800   55.478   19.298   5.2961   1.8384   6.8068   1.4613 -1.510680 2.348364 
1 1 1   -8   40   10 o   3.8977   1.1023   13.485   13.020   18.912   19.445   9.0746   17.530   4.2101   1.6267   3.5852   1.4879 0.6249132 2.204506 
1 1 1   -8   40   11 o   5.4103   1.2419   38.473   15.496   42.037   20.750   33.979   23.300   5.7033   1.6950   5.1173   1.8156 0.5860209 2.483835 
1 1 1   -8   40   12 o   11.629   0.8838  154.596   20.409  169.456   28.467  138.882   29.274   12.309   1.1564   10.950   1.3367 1.358883 1.767505 
1 1 1   -8   40   13 o   10.106   0.9989  122.080   19.207  146.902   27.065   96.898   27.261   11.410   1.1861   8.8032   1.6076 2.606612 1.997779 
1 1 1   -8   41    1 o   6.6954   1.0158   53.801   13.109   60.394   20.022   48.855   17.343   7.0315   1.4710   6.3594   1.4013 0.6721144 2.031647 
1 1 1   -8   41    2 o   4.0877   1.0735   18.803   11.583   19.484   18.035   18.325   15.111   4.1585   1.5765   4.0169   1.4576 0.1416130 2.147062 
1 1 1   -8   41    3 o   6.0180   1.1662   45.230   14.121   55.215   23.104   39.275   17.842   6.4574   1.7467   5.5785   1.5458 0.8789024 2.332482 
1 1 1   -8   41    4 o   7.2987   1.3698   63.494   19.261   0.0000   0.0000   63.494   19.261  ?   ?    7.2987   1.3698      ?      ? 
1 1 1   -8   41    5 o   8.9215   1.1800   89.764   21.055   0.0000   0.0000   89.764   21.055  ?   ?    8.9215   1.1800      ?      ? 
1 1 1   -8   41    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    0    1 o   21.897   0.6452  482.442   28.132  471.868   40.125  492.663   39.452   21.657   0.9303   22.137   0.8944 -0.000000 0.000000 
1 1 1   -7    0    2 o   73.303   1.2307  5392.19  180.177  5480.69  254.930  5303.85  254.687   73.907   1.7268   72.699   1.7540 -0.000000 0.000000 
1 1 1   -7    0    3 o   98.736   1.5859  9793.54  312.743 10025.73  442.751  9562.33  441.821   99.911   2.2182   97.561   2.2671 -0.000000 0.000000 
1 1 1   -7    0    4 o   66.023   1.1207  4373.65  147.770  4308.88  209.423  4437.88  208.535   65.533   1.6000   66.513   1.5696 -0.000000 0.000000 
1 1 1   -7    0    5 o   63.807   1.0836  4084.23  138.104  4104.72  195.798  4063.94  194.821   63.967   1.5325   63.648   1.5325 -0.000000 0.000000 
1 1 1   -7    0    6 o   47.746   0.8654  2286.29   82.505  2339.05  117.177  2234.42  116.189   48.295   1.2149   47.198   1.2328 -0.000000 0.000000 
1 1 1   -7    0    7 o   91.119   1.4591  8342.61  265.520  8581.61  376.179  8105.33  374.829   92.427   2.0372   89.811   2.0893 -0.000000 0.000000 
1 1 1   -7    0    8 o   24.871   0.5984  621.253   29.625  673.712   42.279  570.652   41.524   25.909   0.8178   23.832   0.8739 -0.000000 0.000000 
1 1 1   -7    0    9 o   84.255   1.3587  7142.94  228.685  7191.30  323.862  7094.84  322.959   84.541   1.9176   83.970   1.9254 -0.000000 0.000000 
1 1 1   -7    0   10 o   11.345   0.5360  131.477   11.923  113.752   17.031  148.514   16.697   10.566   0.8172   12.123   0.6939 -0.000000 0.000000 
1 1 1   -7    0   11 o   2.1386   0.8589   5.9041   5.7038   5.1351   7.8844   6.7483   8.2614   2.0465   1.1845   2.2306   1.2440 -0.000000 0.000000 
1 1 1   -7    0   12 o   23.500   0.5823  555.023   27.285  543.326   38.539  566.779   38.636   23.249   0.8312   23.750   0.8156 -0.000000 0.000000 
1 1 1   -7    0   13 o   35.040   0.6991  1232.87   48.908  1232.91   69.075  1232.84   69.257   35.041   0.9874   35.040   0.9901 -0.000000 0.000000 
1 1 1   -7    0   14 f   59.201   1.0085  3523.07  119.244  3564.73  168.362  3481.15  168.913   59.555   1.4153   58.847   1.4371 -0.000000 0.000000 
1 1 1   -7    0   15 o   30.014   0.6524  904.867   39.069  922.693   55.030  886.751   55.476   30.315   0.9095   29.713   0.9356 -0.000000 0.000000 
1 1 1   -7    0   16 o   6.2010   0.8009   42.403   8.8546   39.373   12.992   45.033   12.101   5.9159   1.2476   6.4862   1.0045 -0.000000 0.000000 
1 1 1   -7    0   17 o   19.886   0.5839  398.371   23.089  420.253   32.426  375.864   32.886   20.448   0.7956   19.324   0.8547 -0.000000 0.000000 
1 1 1   -7    0   18 o   56.996   0.9842  3259.45  112.036  3223.54  157.586  3296.15  159.313   56.678   1.3921   57.314   1.3917 -0.000000 0.000000 
1 1 1   -7    0   19 o   54.747   0.9587  3007.90  104.792  3057.35  147.249  2957.16  149.165   55.207   1.3354   54.288   1.3758 -0.000000 0.000000 
1 1 1   -7    0   20 o   4.2324   1.6295   24.436   13.067   0.0000   0.0000   24.436   13.067   4.2324   1.6295   4.2324   1.6295 -0.000000 0.000000 
1 1 1   -7    0   21 o   19.190   0.8659  370.691   33.079   0.0000   0.0000  370.691   33.079   19.190   0.8659   19.190   0.8659 -0.000000 0.000000 
1 1 1   -7    0   22 o   20.625   0.8865  427.970   36.416   0.0000   0.0000  427.970   36.416   20.625   0.8865   20.625   0.8865 -0.000000 0.000000 
1 1 1   -7    0   23 o   19.739   0.8819  392.197   34.656  392.197   34.656   0.0000   0.0000   19.739   0.8819   19.739   0.8819 -0.000000 0.000000 
1 1 1   -7    0   24 f   43.883   1.1696  1932.08  102.488  1932.08  102.488   0.0000   0.0000   43.883   1.1696   43.883   1.1696 -0.000000 0.000000 
1 1 1   -7    0   25 o   23.861   0.9172  572.311   43.623  572.311   43.623   0.0000   0.0000   23.861   0.9172   23.861   0.9172 -0.000000 0.000000 
1 1 1   -7    0   26 o   5.1665   1.3462   36.011   12.960   33.070   19.119   38.511   17.628   4.8538   1.9932   5.4792   1.8102 -0.000000 0.000000 
1 1 1   -7    0   27 o   16.035   0.6997  264.501   21.627  332.087   30.661  197.583   30.509   18.156   0.8486   13.914   1.1127 -0.000000 0.000000 
1 1 1   -7    0   28 o   27.397   0.6987  755.810   38.077  777.774   52.551  731.534   55.247   27.824   0.9468   26.970   1.0276 -0.000000 0.000000 
1 1 1   -7    0   29 o   12.924   0.7659  169.658   19.403  154.782   26.184  187.779   28.898   12.287   1.0850   13.561   1.0813 -0.000000 0.000000 
1 1 1   -7    0   30 o   43.497   0.8455  1901.51   73.405  1887.34  102.318  1916.53  105.369   43.332   1.1826   43.662   1.2087 -0.000000 0.000000 
1 1 1   -7    0   31 o   23.946   0.6951  580.782   32.942  611.791   44.892  544.605   48.489   24.658   0.9131   23.234   1.0483 -0.000000 0.000000 
1 1 1   -7    0   32 o   18.058   0.6936  329.379   24.810  323.630   33.702  336.182   36.658   17.891   0.9479   18.224   1.0129 -0.000000 0.000000 
1 1 1   -7    0   33 o   18.559   0.6919  346.996   25.456  328.776   34.567  368.586   37.629   18.027   0.9650   19.091   0.9916 -0.000000 0.000000 
1 1 1   -7    0   34 o   33.499   0.7544  1130.46   50.361  1142.04   69.644  1117.77   72.911   33.686   1.0359   33.312   1.0971 -0.000000 0.000000 
1 1 1   -7    0   35 o   6.0104   1.4146   47.661   15.307   52.188   20.322   41.724   23.273   6.5755   1.7876   5.4454   2.1928 -0.000000 0.000000 
1 1 1   -7    0   36 o   3.8013   1.2426   16.407   14.292   37.893   18.925 -12.1047   21.801   5.3107   1.9352   2.2919   1.5592 -0.000000 0.000000 
1 1 1   -7    0   37 o   3.1521   1.3149   10.394   14.146   5.1919   18.594   17.541   21.795   2.7299   1.6959   3.5744   2.0100 -0.000000 0.000000 
1 1 1   -7    0   38 o   6.5013   1.4082   52.483   15.963   45.652   21.116   61.592   24.385   5.9068   1.9974   7.0959   1.9856 -0.000000 0.000000 
1 1 1   -7    0   39 o   32.112   0.7600  1041.29   48.579  1042.50   66.535  1039.90   71.093   32.143   1.0374   32.081   1.1110 -0.000000 0.000000 
1 1 1   -7    0   40 o   12.220   0.8618  156.689   20.164  167.317   26.927  143.122   30.423   12.761   1.0725   11.679   1.3493 -0.000000 0.000000 
1 1 1   -7    0   41 o   1.8312   1.3086 -32.6881   21.759   0.0000   0.0000 -32.6881   21.759   1.8312   1.3086   1.8312   1.3086 -0.000000 0.000000 
1 1 1   -7    0   42 o   11.364   1.4094  136.611   30.708   0.0000   0.0000  136.611   30.708   11.364   1.4094   11.364   1.4094 -0.000000 0.000000 
1 1 1   -7    0   43 o   20.063   1.1054  409.988   44.047   0.0000   0.0000  409.988   44.047   20.063   1.1054   20.063   1.1054 -0.000000 0.000000 
1 1 1   -7    0   44 o   2.3833   1.5870  -5.5992   20.415  -5.5992   20.415   0.0000   0.0000   2.3833   1.5870   2.3833   1.5870 -0.000000 0.000000 
1 1 1   -7    0   45 o   19.857   0.9974  401.351   39.383  401.351   39.383   0.0000   0.0000   19.857   0.9974   19.857   0.9974 -0.000000 0.000000 
1 1 1   -7    0   46 o   3.5639   1.9909   18.495   21.202   18.495   21.202   0.0000   0.0000   3.5639   1.9909   3.5639   1.9909 -0.000000 0.000000 
1 1 1   -7    0   47 o   6.8036   1.5061   58.807   17.908   48.858   23.199   73.479   28.172   5.9562   2.1317   7.6509   2.1283 -0.000000 0.000000 
1 1 1   -7    0   48 o   3.5426   1.4445   16.433   16.205   11.183   20.774   24.595   25.900   3.0911   1.8589   3.9942   2.2115 -0.000000 0.000000 
1 1 1   -7    0   49 o   2.1287   1.0430 -15.1253   14.869 -14.4395   19.034 -16.1990   23.817   1.9951   1.3823   2.2622   1.5623 -0.000000 0.000000 
1 1 1   -7    0   50 o   6.0774   2.0363   50.498   22.087   50.498   22.087   0.0000   0.0000   6.0774   2.0363   6.0774   2.0363 -0.000000 0.000000 
1 1 1   -7    0   51 o   9.8249   0.9722  101.876   18.674  101.876   18.674   0.0000   0.0000   9.8249   0.9722   9.8249   0.9722 -0.000000 0.000000 
1 1 1   -7    0   52 o   7.0992   1.2741   57.333   16.356   57.333   16.356   0.0000   0.0000   7.0992   1.2741   7.0992   1.2741 -0.000000 0.000000 
1 1 1   -7    0   53 o   1.6730   1.1636 -10.7414   13.826 -10.7414   13.826   0.0000   0.0000   1.6730   1.1636   1.6730   1.1636 -0.000000 0.000000 
1 1 1   -7    1    1 o   7.4939   0.4619   56.187   6.9171   53.073   9.7150   59.388   9.8510   7.2832   0.6669   7.7045   0.6393 -0.4212770 0.9238582 
1 1 1   -7    1    2 o   88.225   1.0148  7802.58  179.048  7869.75  253.234  7735.44  253.191   88.606   1.4290   87.844   1.4411 0.7611313 2.029504 
1 1 1   -7    1    3 o   13.426   0.4097  180.333   11.002  178.496   15.535  182.182   15.585   13.358   0.5815   13.495   0.5774 -0.1372471 0.8194901 
1 1 1   -7    1    4 o   13.199   0.4001  174.533   10.533  159.136   14.858  190.088   14.934   12.612   0.5890   13.785   0.5417 -1.172516 0.8002542 
1 1 1   -7    1    5 o   28.185   0.4598  794.933   25.908  767.482   36.574  822.579   36.704   27.696   0.6603   28.673   0.6400 -0.9773846 0.9195727 
1 1 1   -7    1    6 o   16.538   0.3898  273.687   12.892  280.201   18.209  267.140   18.254   16.736   0.5440   16.341   0.5585 0.3948898 0.7796867 
1 1 1   -7    1    7 o   4.5889   0.4813   21.079   4.4157   21.522   6.2212   20.629   6.2685   4.6376   0.6707   4.5403   0.6903 0.9729671E-01 0.9625155 
1 1 1   -7    1    8 o   27.182   0.4358  739.561   23.687  758.031   33.475  721.040   33.521   27.522   0.6081   26.842   0.6244 0.6804447 0.8716272 
1 1 1   -7    1    9 o   65.727   0.7726  4333.51  101.553  4382.57  143.604  4284.43  143.631   66.100   1.0863   65.353   1.0989 0.7466354 1.545155 
1 1 1   -7    1   10 o   53.568   0.6548  2877.33   70.152  2893.77   99.180  2860.86   99.240   53.721   0.9231   53.414   0.9290 0.3072739 1.309620 
1 1 1   -7    1   11 o   20.432   0.3924  418.068   16.028  431.681   22.642  404.394   22.693   20.766   0.5452   20.098   0.5646 0.6678276 0.7848358 
1 1 1   -7    1   12 o   31.050   0.4609  965.818   28.616  983.839   40.436  947.737   40.502   31.341   0.6451   30.760   0.6584 0.5814323 0.9217349 
1 1 1   -7    1   13 o   17.874   0.3868  319.869   13.823  328.645   19.542  311.081   19.555   18.119   0.5392   17.628   0.5546 0.4913540 0.7735763 
1 1 1   -7    1   14 o   13.989   0.3849  195.934   10.765  200.254   15.165  191.546   15.283   14.144   0.5361   13.833   0.5524 0.3113708 0.7697695 
1 1 1   -7    1   15 o   2.1632   0.6209   1.5243   4.2619  -0.4925   5.9993   3.5792   6.0556   1.9713   0.8466   2.3551   0.9084 -0.3837962 1.241705 
1 1 1   -7    1   16 o   34.262   0.4939  1175.27   33.841  1182.48   47.858  1168.06   47.859   34.367   0.6963   34.157   0.7006 0.2103691 0.9877342 
1 1 1   -7    1   17 o   34.598   0.4977  1198.20   34.441  1210.57   48.725  1185.85   48.689   34.777   0.7005   34.420   0.7073 0.3571434 0.9954920 
1 1 1   -7    1   18 o   56.424   0.6899  3188.88   77.858  3184.46  110.117  3193.30  110.099   56.385   0.9765   56.463   0.9750 -0.7842636E-01 1.379883 
1 1 1   -7    1   19 o   40.731   0.6885  1676.18   52.456  1619.51   91.453  1703.96   64.038   40.203   1.1374   41.260   0.7760 -1.056938 1.376907 
1 1 1   -7    1   20 o   44.912   0.8400  2021.47   75.436  2063.57  106.669  1979.35  106.696   45.381   1.1753   44.443   1.2004 0.9376869 1.679926 
1 1 1   -7    1   21 o   68.843   1.1550  4757.48  159.029  4719.94  224.881  4795.04  224.922   68.570   1.6398   69.116   1.6271 -0.5454025 2.310081 
1 1 1   -7    1   22 o   47.917   1.2480  2301.26  119.601  2301.26  119.601   0.0000   0.0000   47.917   1.2480  ?   ?       ?      ? 
1 1 1   -7    1   23 o   53.463   0.9415  2867.27  100.644  2939.18  142.396  2795.50  142.268   54.135   1.3152   52.791   1.3475 1.343609 1.882928 
1 1 1   -7    1   24 o   48.888   0.8859  2396.56   86.618  2397.61  122.480  2395.51  122.512   48.899   1.2524   48.878   1.2533 0.2152634E-01 1.771746 
1 1 1   -7    1   25 o   63.862   1.0837  4097.98  138.355  3963.00  195.694  4232.88  195.633   62.805   1.5579   64.918   1.5068 -2.113075 2.167372 
1 1 1   -7    1   26 o   3.7421   0.9360   12.139   8.7664   10.825   12.438   13.435   12.358   3.6380   1.3221   3.8463   1.3253 -0.2083926 1.871967 
1 1 1   -7    1   27 o   17.395   0.4699  303.017   16.336  305.373   22.710  300.492   23.516   17.466   0.6501   17.325   0.6787 0.1409760 0.9398206 
1 1 1   -7    1   28 f   64.288   0.7772  4146.37   99.928  4202.49  141.336  4090.28  141.304   64.724   1.0918   63.851   1.1065 0.8726921 1.554498 
1 1 1   -7    1   29 o   52.487   0.6695  2764.32   70.269  2709.07   99.392  2819.53   99.359   51.961   0.9564   53.013   0.9371 -1.052269 1.338997 
1 1 1   -7    1   30 o   30.889   0.5090  956.383   31.432  984.778   44.456  927.999   44.448   31.348   0.7091   30.429   0.7303 0.9190903 1.017929 
1 1 1   -7    1   31 o   6.0933   0.8848   38.565   10.417   32.900   14.272   45.024   15.240   5.6013   1.2992   6.5853   1.2014 -0.9840126 1.769512 
1 1 1   -7    1   32 o   13.779   0.5191  190.755   14.275  176.676   20.204  204.789   20.172   13.269   0.7613   14.289   0.7058 -1.020212 1.038179 
1 1 1   -7    1   33 o   34.817   0.5375  1217.09   37.420  1188.95   52.921  1245.23   52.919   34.413   0.7689   35.221   0.7512 -0.8082466 1.074988 
1 1 1   -7    1   34 o   11.822   0.5502  140.506   12.991  146.476   18.201  134.305   18.549   12.080   0.7534   11.564   0.8020 0.5157089 1.100358 
1 1 1   -7    1   35 o   14.911   0.5159  223.378   15.348  243.762   21.914  203.752   21.503   15.581   0.7032   14.241   0.7550 1.340388 1.031763 
1 1 1   -7    1   36 o   11.229   0.5740  126.758   12.890  124.540   18.246  128.968   18.213   11.131   0.8196   11.328   0.8039 -0.1972637 1.148040 
1 1 1   -7    1   37 o   15.082   0.5146  228.716   15.517  235.793   21.957  221.655   21.932   15.316   0.7168   14.848   0.7386 0.4686050 1.029207 
1 1 1   -7    1   38 f   14.515   0.5260  211.922   15.271  211.335   21.576  212.512   21.616   14.495   0.7443   14.535   0.7436 -0.4036331E-01 1.052046 
1 1 1   -7    1   39 o   4.9437   1.0014   25.216   10.788   34.360   15.264   16.090   15.249   5.6924   1.3594   4.1949   1.4707 1.497522 2.002728 
1 1 1   -7    1   40 o   15.630   0.5235  245.942   16.358  237.515   23.152  254.343   23.116   15.361   0.7536   15.899   0.7269 -0.5384874 1.047073 
1 1 1   -7    1   41 o   9.6064   0.9617   99.995   15.643   86.608   29.455  105.254   18.461   9.0071   1.6974   10.206   0.9045 -1.198533 1.923302 
1 1 1   -7    1   42 o   7.1119   1.2588   54.408   18.855   29.468   26.400   80.376   26.938   5.5381   1.9354   8.6858   1.6100 -3.147776 2.517506 
1 1 1   -7    1   43 o   5.3580   1.3474   27.030   18.185   29.626   25.770   24.455   25.666   5.5064   1.9128   5.2096   1.8983 0.2968416 2.694881 
1 1 1   -7    1   44 o   20.789   0.9724  439.363   40.431  439.363   40.431   0.0000   0.0000   20.789   0.9724  ?   ?       ?      ? 
1 1 1   -7    1   45 o   10.733   0.8655  118.876   18.569  116.336   26.464  121.340   26.063   10.613   1.2467   10.852   1.2009 -0.2382813 1.730998 
1 1 1   -7    1   46 o   5.4667   1.1102   30.164   13.101   47.045   20.544   18.595   17.008   6.5341   1.5877   4.3994   1.5522 2.134691 2.220416 
1 1 1   -7    1   47 o   17.168   0.5395  299.796   18.525  300.019   26.259  299.575   26.138   17.174   0.7645   17.162   0.7615 0.1156616E-01 1.079070 
1 1 1   -7    1   48 o   14.240   0.5793  208.417   16.348  176.498   23.093  240.488   23.148   13.117   0.8803   15.363   0.7534 -2.246134 1.158640 
1 1 1   -7    1   49 o   8.5900   0.8894   74.127   14.328  112.129   23.549   51.792   18.053   10.330   1.1399   6.8505   1.3656 3.479106 1.778816 
1 1 1   -7    1   50 o   7.1040   1.1445   58.921   16.022   71.218   22.768   46.859   22.550   7.9256   1.4911   6.2825   1.7367 1.643118 2.288962 
1 1 1   -7    1   51 f   9.8180   0.6570  101.251   12.902  101.578   18.261  100.926   18.230   9.8342   0.9285   9.8018   0.9300 0.3235626E-01 1.314099 
1 1 1   -7    1   52 o   7.9575   0.7627   68.838   11.973   81.325   16.988   56.514   16.876   8.7349   0.9724   7.1801   1.1752 1.554817 1.525358 
1 1 1   -7    1   53 o   9.0151   0.6952   87.887   12.486   79.850   17.699   95.849   17.617   8.5698   1.0326   9.4603   0.9311 -0.8905859 1.390421 
1 1 1   -7    2    1 o   29.966   0.4985  898.481   29.877  899.662   42.055  897.277   42.452   29.986   0.7012   29.946   0.7088 0.3997040E-01 0.9970828 
1 1 1   -7    2    2 o   59.124   0.7331  3500.20   86.683  3475.36  122.531  3525.08  122.645   58.914   1.0399   59.335   1.0335 -0.4203262 1.466133 
1 1 1   -7    2    3 o   40.575   0.5656  1647.68   45.897  1670.55   64.882  1624.78   64.935   40.857   0.7940   40.293   0.8058 0.5640144 1.131263 
1 1 1   -7    2    4 o   58.303   0.7158  3404.28   83.440  3294.84  117.943  3513.93  118.061   57.363   1.0280   59.242   0.9964 -1.878803 1.431688 
1 1 1   -7    2    5 o   52.909   0.6625  2802.53   70.106  2782.85   99.073  2822.26   99.217   52.723   0.9396   53.095   0.9343 -0.3723221 1.325055 
1 1 1   -7    2    6 o   43.642   0.5753  1906.44   50.214  1916.74   70.970  1896.11   71.058   43.760   0.8109   43.524   0.8163 0.2364044 1.150617 
1 1 1   -7    2    7 o  105.536   1.1807 11190.83  249.189 11391.90  352.293 10989.50  352.521  106.489   1.6541  104.583   1.6854 1.906792 2.361481 
1 1 1   -7    2    8 o   5.1215   0.4523   26.256   4.6292   24.881   6.5107   27.662   6.5831   4.9858   0.6529   5.2573   0.6261 -0.2714429 0.9046073 
1 1 1   -7    2    9 o   27.514   0.4355  757.822   23.965  753.886   33.851  761.777   33.932   27.442   0.6168   27.586   0.6150 -0.1433258 0.8710154 
1 1 1   -7    2   10 o   24.851   0.4171  618.282   20.731  607.917   29.250  628.745   29.388   24.641   0.5935   25.060   0.5863 -0.4189091 0.8342912 
1 1 1   -7    2   11 o   5.3999   0.4698   29.262   5.0634   28.001   7.2858   30.440   7.0420   5.2869   0.6890   5.5130   0.6387 -0.2261095 0.9395076 
1 1 1   -7    2   12 o   16.157   0.3782  261.337   12.220  261.904   17.235  260.764   17.328   16.175   0.5328   16.139   0.5368 0.3536606E-01 0.7563267 
1 1 1   -7    2   13 o   62.705   0.7435  3947.05   93.231  3881.86  131.809  4012.33  131.889   62.184   1.0598   63.225   1.0430 -1.040207 1.486983 
1 1 1   -7    2   14 o   82.595   0.9440  6863.27  155.938  6890.60  220.500  6835.93  220.560   82.760   1.3322   82.429   1.3379 0.3311081 1.888003 
1 1 1   -7    2   15 o   35.340   0.5001  1251.16   35.330  1208.29   49.950  1294.07   49.977   34.733   0.7191   35.947   0.6952 -1.213688 1.000144 
1 1 1   -7    2   16 o   51.703   0.6432  2678.39   66.506  2700.25   94.051  2656.53   94.057   51.915   0.9058   51.492   0.9133 0.4228706 1.286330 
1 1 1   -7    2   17 o   41.326   0.5530  1709.75   45.706  1714.65   64.654  1704.85   64.623   41.385   0.7811   41.266   0.7830 0.1184769 1.106008 
1 1 1   -7    2   18 o   60.495   0.7290  3666.48   88.204  3625.40  124.743  3707.56  124.736   60.156   1.0368   60.835   1.0252 -0.6790581 1.458093 
1 1 1   -7    2   19 f   18.935   0.5226  365.787   18.464  339.030   31.978  379.170   22.615   18.402   0.8689   19.467   0.5808 -1.065096 1.045140 
1 1 1   -7    2   20 o   62.254   1.0636  3888.66  132.421  3833.10  187.228  3944.27  187.317   61.808   1.5146   62.700   1.4937 -0.8927574 2.127272 
1 1 1   -7    2   21 o   55.641   0.9781  3104.77  108.815  3025.93  153.842  3183.70  153.933   54.932   1.4003   56.350   1.3659 -1.417656 1.956110 
1 1 1   -7    2   22 o   57.306   0.9964  3288.84  114.199  3288.84  114.199   0.0000   0.0000   57.306   0.9964  ?   ?       ?      ? 
1 1 1   -7    2   23 o   30.878   0.6923  954.253   42.757  954.253   42.757   0.0000   0.0000   30.878   0.6923  ?   ?       ?      ? 
1 1 1   -7    2   24 o   54.795   0.9611  3012.31  105.316  2959.38  148.959  3065.22  148.920   54.312   1.3713   55.278   1.3470 -0.9657745 1.922221 
1 1 1   -7    2   25 o   14.628   0.5586  204.867   15.500  243.608   27.481  186.792   18.771   15.596   0.8810   13.661   0.6870 1.935162 1.117233 
1 1 1   -7    2   26 o   43.577   0.7030  1864.98   58.424  2027.64  100.720  1782.49   71.724   44.967   1.1199   42.186   0.8501 2.781303 1.406011 
1 1 1   -7    2   27 f   13.639   0.5001  186.162   13.630  183.978   18.838  188.562   19.746   13.556   0.6948   13.723   0.7195 -0.1672354 1.000206 
1 1 1   -7    2   28 o   42.272   0.5850  1791.80   49.381  1669.28   69.681  1915.42   69.991   40.817   0.8536   43.728   0.8003 -2.911106 1.170086 
1 1 1   -7    2   29 o   48.089   0.6324  2319.72   60.811  2369.52   86.031  2269.99   85.970   48.606   0.8850   47.571   0.9036 1.034782 1.264776 
1 1 1   -7    2   30 o   37.000   0.5470  1372.50   40.478  1367.30   57.391  1377.65   57.101   36.930   0.7770   37.070   0.7702 -0.1402512 1.094043 
1 1 1   -7    2   31 o   19.317   0.4783  374.206   18.470  360.621   26.171  387.686   26.069   18.967   0.6899   19.668   0.6627 -0.7007294 0.9566752 
1 1 1   -7    2   32 o   14.678   0.5107  216.606   14.954  231.708   20.993  201.050   21.307   15.200   0.6906   14.155   0.7526 1.045058 1.021440 
1 1 1   -7    2   33 o   8.4772   0.6966   74.148   11.360   97.247   16.068   51.059   16.064   9.8393   0.8165   7.1151   1.1289 2.724221 1.393237 
1 1 1   -7    2   34 f   4.2676   0.9891   17.375   9.9192   22.580   14.079   12.246   13.977   4.6906   1.3967   3.8447   1.4008 0.8458858 1.978180 
1 1 1   -7    2   35 o   10.608   0.5915  113.388   12.518  104.620   17.748  122.068   17.658   10.196   0.8703   11.019   0.8013 -0.8227386 1.183012 
1 1 1   -7    2   36 o   38.817   0.5698  1514.57   44.226  1476.31   62.546  1552.84   62.545   38.324   0.8160   39.310   0.7955 -0.9859085 1.139642 
1 1 1   -7    2   37 f   32.443   0.5301  1058.49   34.393  1054.86   48.700  1062.09   48.579   32.387   0.7519   32.499   0.7474 -0.1118774 1.060133 
1 1 1   -7    2   38 o   7.6878   0.8212   63.156   11.689   41.025   16.694   84.445   16.373   6.2251   1.3774   9.1506   0.8947 -2.925519 1.642405 
1 1 1   -7    2   39 o   23.491   0.4984  554.849   23.415  556.568   33.135  553.135   33.093   23.527   0.7042   23.454   0.7055 0.7292747E-01 0.9968024 
1 1 1   -7    2   40 o   15.876   0.5246  254.106   16.610  232.193   23.481  276.052   23.498   15.185   0.7732   16.566   0.7092 -1.381241 1.049162 
1 1 1   -7    2   41 o   7.6731   1.0655   60.042   14.509   65.831   27.640   57.841   17.047   7.8033   1.8067   7.5430   1.1300 0.2602930 2.130930 
1 1 1   -7    2   42 o   22.580   0.7544  517.813   34.063  526.470   48.624  509.472   47.732   22.765   1.0680   22.395   1.0657 0.3697872 1.508704 
1 1 1   -7    2   43 o   25.456   1.0892  660.107   55.454  660.107   55.454   0.0000   0.0000   25.456   1.0892  ?   ?       ?      ? 
1 1 1   -7    2   44 o   29.501   0.7549  879.118   44.542  879.118   44.542   0.0000   0.0000   29.501   0.7549  ?   ?       ?      ? 
1 1 1   -7    2   45 o   12.334   0.8058  156.716   19.821  144.824   28.214  168.305   27.853   11.856   1.1898   12.812   1.0869 -0.9562435 1.611566 
1 1 1   -7    2   46 o   12.717   0.7060  163.060   17.450  177.195   28.719  154.787   21.970   13.115   1.0948   12.319   0.8917 0.7964926 1.412041 
1 1 1   -7    2   47 o   16.393   0.5377  273.385   17.627  270.904   24.952  275.856   24.906   16.318   0.7646   16.469   0.7561 -0.1515675 1.075314 
1 1 1   -7    2   48 o   12.860   0.5982  169.509   15.364  159.733   21.758  179.233   21.699   12.480   0.8717   13.239   0.8195 -0.7590189 1.196403 
1 1 1   -7    2   49 o   5.4944   1.1451   34.132   13.210   33.396   21.604   34.572   16.694   5.4436   1.7492   5.5452   1.4783 -0.1015344 2.290215 
1 1 1   -7    2   50 f   12.222   0.6858  160.857   14.755  146.078   27.805  166.649   17.408   11.682   1.1901   12.763   0.6820 -1.080556 1.371630 
1 1 1   -7    2   51 o   3.8993   1.0839   11.583   12.035   19.770   20.009   6.9418   15.065   4.4074   1.6630   3.3912   1.3905 1.016171 2.167724 
1 1 1   -7    2   52 o   5.4693   1.0012   35.312   11.042   36.875   15.725   33.791   15.509   5.5943   1.4068   5.3444   1.4249 0.2498713 2.002409 
1 1 1   -7    2   53 o   3.4501   0.9901   7.4055   10.879   16.756   16.493   0.2031   14.475   3.9805   1.5079   2.9196   1.2835 1.060829 1.980177 
1 1 1   -7    3    1 o   38.954   0.5655  1518.75   44.052  1538.57   62.153  1498.75   62.447   39.209   0.7926   38.698   0.8068 0.5112724 1.131005 
1 1 1   -7    3    2 o   20.003   0.4372  400.376   17.490  406.347   24.641  394.313   24.828   20.153   0.6113   19.853   0.6253 0.3008747 0.8744957 
1 1 1   -7    3    3 o   33.595   0.5114  1129.36   34.360  1118.26   48.583  1140.47   48.601   33.429   0.7266   33.760   0.7198 -0.3304901 1.022810 
1 1 1   -7    3    4 o   27.618   0.4635  763.318   25.587  735.162   36.123  791.673   36.250   27.106   0.6663   28.129   0.6443 -1.023041 0.9269112 
1 1 1   -7    3    5 f   79.832   0.9207  6388.46  146.998  6393.96  207.795  6382.96  207.978   79.867   1.3009   79.798   1.3032 0.6908417E-01 1.841332 
1 1 1   -7    3    6 o   28.572   0.4553  817.029   26.011  834.833   36.745  799.148   36.825   28.884   0.6361   28.260   0.6516 0.6245270 0.9105544 
1 1 1   -7    3    7 o   8.6756   0.3866   75.395   6.7007   78.608   9.4037   72.081   9.5504   8.8637   0.5305   8.4875   0.5626 0.3762445 0.7732596 
1 1 1   -7    3    8 o   3.0134   0.6052   9.2976   3.8840   11.485   5.4310   7.0077   5.5566   3.3208   0.8221   2.7059   0.8884 0.6149173 1.210413 
1 1 1   -7    3    9 o   43.403   0.5636  1887.47   48.921  1890.61   69.096  1884.32   69.274   43.439   0.7953   43.367   0.7987 0.7268906E-01 1.127145 
1 1 1   -7    3   10 o   27.812   0.4372  774.761   24.302  740.657   34.269  809.265   34.469   27.196   0.6300   28.429   0.6062 -1.233198 0.8743428 
1 1 1   -7    3   11 o   37.181   0.5091  1385.17   37.856  1378.69   53.426  1391.70   53.648   37.094   0.7201   37.268   0.7198 -0.1747475 1.018162 
1 1 1   -7    3   12 o   25.410   0.4216  646.520   21.427  646.351   30.222  646.692   30.382   25.407   0.5948   25.413   0.5978 -0.6521225E-02 0.8432442 
1 1 1   -7    3   13 o   38.739   0.5238  1504.08   40.564  1556.19   57.314  1451.78   57.418   39.413   0.7271   38.066   0.7542 1.347790 1.047600 
1 1 1   -7    3   14 o   13.111   0.3863  172.117   10.119  161.490   14.226  182.996   14.395   12.701   0.5600   13.521   0.5323 -0.8199682 0.7726548 
1 1 1   -7    3   15 o   17.575   0.3923  309.143   13.789  314.282   19.535  304.040   19.466   17.720   0.5512   17.429   0.5584 0.2913094 0.7846587 
1 1 1   -7    3   16 o   50.743   0.6351  2579.34   64.447  2600.01   91.132  2558.67   91.151   50.946   0.8944   50.539   0.9018 0.4073257 1.270103 
1 1 1   -7    3   17 o   75.459   0.8743  5709.93  131.948  5747.15  186.614  5672.73  186.592   75.706   1.2325   75.213   1.2404 0.4930954 1.748625 
1 1 1   -7    3   18 o   28.014   0.5638  789.269   29.622  774.968   51.597  796.301   36.178   27.818   0.9274   28.209   0.6412 -0.3908730 1.127500 
1 1 1   -7    3   19 o   60.686   0.8960  3684.60  102.412  3712.47  178.073  3670.82  125.186   60.833   1.4636   60.539   1.0339 0.2940903 1.791972 
1 1 1   -7    3   20 o   33.708   0.6271  1154.32   39.403  1090.59   68.736  1185.52   48.089   32.998   1.0415   34.419   0.6986 -1.421204 1.254118 
1 1 1   -7    3   21 o   52.232   0.9342  2735.14   97.582  2787.89  137.990  2682.38  138.012   52.737   1.3083   51.727   1.3340 1.009998 1.868489 
1 1 1   -7    3   22 o   23.717   0.6295  562.836   29.862  562.836   29.862   0.0000   0.0000   23.717   0.6295  ?   ?       ?      ? 
1 1 1   -7    3   23 o   6.8762   0.8914   47.348   12.259   47.348   12.259   0.0000   0.0000   6.8762   0.8914  ?   ?       ?      ? 
1 1 1   -7    3   24 o   49.894   0.8973  2496.59   89.527  2450.48  126.670  2542.62  126.550   49.432   1.2812   50.356   1.2566 -0.9234161 1.794579 
1 1 1   -7    3   25 o   29.973   0.5956  899.583   33.674  899.975   58.286  899.387   41.256   29.971   0.9724   29.975   0.6882 -0.4648209E-02 1.191258 
1 1 1   -7    3   26 o   10.112   0.6911  103.221   12.980  100.463   22.978  104.514   15.730   10.008   1.1479   10.216   0.7699 -0.2080107 1.382177 
1 1 1   -7    3   27 o   34.160   0.5225  1168.46   35.695  1161.10   50.323  1175.92   50.639   34.051   0.7389   34.268   0.7389 -0.2167130 1.044961 
1 1 1   -7    3   28 o   41.020   0.5734  1685.77   47.041  1663.43   66.423  1708.24   66.629   40.747   0.8151   41.293   0.8068 -0.5459480 1.146836 
1 1 1   -7    3   29 o   10.405   0.5817  108.574   12.104  106.087   17.135  111.051   17.099   10.286   0.8329   10.525   0.8123 -0.2385721 1.163451 
1 1 1   -7    3   30 o   49.212   0.6418  2430.51   63.165  2425.00   89.295  2436.02   89.362   49.156   0.9083   49.268   0.9069 -0.1118469 1.283522 
1 1 1   -7    3   31 o   17.995   0.4808  324.667   17.302  317.383   24.470  331.951   24.468   17.793   0.6876   18.198   0.6723 -0.4047661 0.9616489 
1 1 1   -7    3   32 o   9.7032   0.6138   94.512   11.900  100.280   17.071   89.058   16.599   9.9917   0.8542   9.4147   0.8815 0.5770283 1.227537 
1 1 1   -7    3   33 o   14.037   0.5125  197.764   14.388  194.940   20.380  200.572   20.317   13.937   0.7311   14.138   0.7185 -0.2007523 1.025097 
1 1 1   -7    3   34 f   8.1440   0.6948   66.713   11.296   72.508   16.233   61.273   15.729   8.4880   0.9563   7.8000   1.0083 0.6880436 1.389610 
1 1 1   -7    3   35 o   35.416   0.5457  1260.62   38.648  1249.62   54.741  1271.55   54.572   35.261   0.7762   35.571   0.7671 -0.3102036 1.091311 
1 1 1   -7    3   36 o   18.640   0.4926  348.781   18.364  344.361   25.900  353.248   26.041   18.521   0.6992   18.759   0.6941 -0.2379894 0.9852101 
1 1 1   -7    3   37 o   7.9957   0.7346   65.291   11.599   75.910   16.239   54.230   16.573   8.6744   0.9360   7.3169   1.1325 1.357447 1.469248 
1 1 1   -7    3   38 o   17.393   0.4988  304.122   17.349  299.455   24.456  308.849   24.614   17.258   0.7085   17.528   0.7021 -0.2694397 0.9975075 
1 1 1   -7    3   39 o   9.3216   0.6698   88.286   12.341  104.571   17.562   72.399   17.346   10.184   0.8623   8.4593   1.0253 1.724534 1.339664 
1 1 1   -7    3   40 o   5.0081   1.1733   18.946   12.920   40.819   24.686   10.693   15.163   6.2138   1.8492   3.8024   1.4445 2.411397 2.346555 
1 1 1   -7    3   41 f   30.117   0.6596  913.190   37.025  928.977   65.778  905.868   44.796   30.246   1.0874   29.988   0.7469 0.2574100 1.319200 
1 1 1   -7    3   42 o   13.271   0.8749  180.520   23.116  198.893   32.584  161.902   32.800   13.969   1.1663   12.573   1.3044 1.395553 1.749761 
1 1 1   -7    3   43 o   13.087   0.8035  173.012   21.030  173.012   21.030   0.0000   0.0000   13.087   0.8035  ?   ?       ?      ? 
1 1 1   -7    3   44 o   13.982   0.8226  197.883   23.005  197.883   23.005   0.0000   0.0000   13.982   0.8226  ?   ?       ?      ? 
1 1 1   -7    3   45 o   17.451   0.7236  311.470   25.251  305.275   35.470  317.837   35.957   17.274   1.0267   17.629   1.0198 -0.3544903 1.447119 
1 1 1   -7    3   46 o   16.389   0.6248  269.116   19.919  294.361   32.754  254.301   25.091   16.958   0.9658   15.821   0.7930 1.136399 1.249602 
1 1 1   -7    3   47 o   9.0393   0.9122   90.425   14.860   75.354   24.870   98.793   18.532   8.2708   1.5607   9.8078   0.9448 -1.536953 1.824394 
1 1 1   -7    3   48 o   11.237   0.7552  132.907   16.216  124.672   26.726  137.706   20.401   10.890   1.2270   11.583   0.8806 -0.6928129 1.510353 
1 1 1   -7    3   49 o   5.2608   1.1545   29.883   13.061   36.990   21.565   25.765   16.415   5.6840   1.7368   4.8375   1.5215 0.8465505 2.308927 
1 1 1   -7    3   50 o   10.714   0.6825  113.362   13.440  138.345   25.389  103.634   15.842   11.406   1.1129   10.021   0.7904 1.385121 1.365036 
1 1 1   -7    3   51 o   3.5107   0.9842   5.6813   11.902 -18.0473   19.655   19.422   14.957   2.7934   1.3226   4.2280   1.4579 -1.434527 1.968435 
1 1 1   -7    3   52 f   2.5850   0.8390  -7.2816   9.9038  -4.0808   14.184 -10.3267   13.835   2.7253   1.2292   2.4447   1.1423 0.2805843 1.678014 
1 1 1   -7    3   53 o   12.672   0.6171  173.134   15.388  151.172   22.804  191.495   20.851   11.841   0.9629   13.503   0.7721 -1.661985 1.234257 
1 1 1   -7    4    1 o   23.736   0.4628  564.029   21.948  534.347   30.998  593.868   31.079   23.109   0.6707   24.363   0.6378 -1.253782 0.9255642 
1 1 1   -7    4    2 o   17.063   0.4280  291.504   14.596  301.931   20.540  280.869   20.744   17.372   0.5912   16.755   0.6191 0.6172657 0.8559935 
1 1 1   -7    4    3 o   42.844   0.5844  1837.47   50.077  1854.37   70.779  1820.53   70.859   43.042   0.8222   42.647   0.8308 0.3950233 1.168852 
1 1 1   -7    4    4 o   28.481   0.4683  811.660   26.671  797.241   37.604  826.257   37.834   28.226   0.6661   28.735   0.6583 -0.5092831 0.9365316 
1 1 1   -7    4    5 o   50.231   0.6380  2526.59   64.093  2536.07   90.538  2517.07   90.745   50.325   0.8995   50.136   0.9050 0.1892242 1.275987 
1 1 1   -7    4    6 o   13.928   0.3855  194.227   10.731  201.762   15.114  186.568   15.239   14.200   0.5322   13.655   0.5580 0.5455170 0.7710945 
1 1 1   -7    4    7 o  104.956   1.1747 11090.09  246.580 11073.67  348.490 11106.56  348.944  104.879   1.6614  105.034   1.6611 -0.1557617 2.349356 
1 1 1   -7    4    8 o   26.097   0.4310  681.727   22.489  663.779   31.638  700.057   31.974   25.750   0.6143   26.444   0.6046 -0.6947670 0.8619151 
1 1 1   -7    4    9 f   47.373   0.5996  2250.55   56.768  2145.14   80.132  2356.76   80.434   46.256   0.8662   48.490   0.8294 -2.233166 1.199229 
1 1 1   -7    4   10 o   6.6721   0.4208   44.561   5.6131   44.033   7.8111   45.125   8.0717   6.6314   0.5890   6.7129   0.6012 -0.8153248E-01 0.8416138 
1 1 1   -7    4   11 o   18.086   0.3820  327.438   13.817  322.072   19.473  332.879   19.610   17.936   0.5428   18.235   0.5377 -0.2986526 0.7640588 
1 1 1   -7    4   12 o   20.331   0.3947  413.936   16.042  422.438   22.571  405.257   22.805   20.542   0.5494   20.120   0.5667 0.4227600 0.7893024 
1 1 1   -7    4   13 o   44.684   0.5751  2001.16   51.389  1970.23   72.607  2032.22   72.745   44.337   0.8188   45.031   0.8077 -0.6934509 1.150156 
1 1 1   -7    4   14 o   30.569   0.4624  935.755   28.266  941.536   39.944  929.957   40.005   30.663   0.6513   30.474   0.6564 0.1894588 0.9247022 
1 1 1   -7    4   15 o   35.993   0.5052  1297.59   36.352  1249.46   51.383  1345.82   51.436   35.324   0.7273   36.663   0.7015 -1.338661 1.010465 
1 1 1   -7    4   16 o   26.374   0.4400  696.143   23.208  685.789   32.816  706.502   32.825   26.177   0.6268   26.570   0.6177 -0.3926678 0.8800274 
1 1 1   -7    4   17 o   92.715   1.0473  8629.23  194.191  8666.47  274.638  8592.00  274.616   92.916   1.4779   92.514   1.4842 0.4015961 2.094499 
1 1 1   -7    4   18 o   14.740   0.5037  219.642   13.949  210.913   24.080  224.051   17.113   14.515   0.8295   14.964   0.5718 -0.4496136 1.007488 
1 1 1   -7    4   19 o   64.208   0.9516  4163.71  114.558  4046.18  199.117  4221.85  140.059   63.495   1.5680   64.920   1.0787 -1.425106 1.903188 
1 1 1   -7    4   20 o   45.624   0.7270  2072.24   62.539  2122.19  108.951  2047.69   76.374   46.020   1.1837   45.228   0.8443 0.7922668 1.453998 
1 1 1   -7    4   21 o   30.054   0.6755  903.796   40.605  903.796   40.605   0.0000   0.0000   30.054   0.6755  ?   ?       ?      ? 
1 1 1   -7    4   22 o   48.858   0.8890  2390.12   86.869  2390.12   86.869   0.0000   0.0000   48.858   0.8890  ?   ?       ?      ? 
1 1 1   -7    4   23 o   68.214   1.1473  4663.93  156.531  4663.93  156.531   0.0000   0.0000   68.214   1.1473  ?   ?       ?      ? 
1 1 1   -7    4   24 o   28.068   0.9395  789.025   52.737  789.025   52.737   0.0000   0.0000   28.068   0.9395  ?   ?       ?      ? 
1 1 1   -7    4   25 o   78.528   1.0999  6124.75  163.949  6430.50  283.305  5970.79  201.031   79.924   1.7723   77.132   1.3032 2.792297 2.199863 
1 1 1   -7    4   26 o   17.376   0.5950  316.957   18.971  263.752   32.802  343.697   23.254   16.222   1.0111   18.531   0.6274 -2.309212 1.189923 
1 1 1   -7    4   27 o   62.693   0.9345  3967.11  110.426  3890.68  190.379  4005.86  135.560   62.188   1.5307   63.199   1.0725 -1.010155 1.869005 
1 1 1   -7    4   28 o   26.050   0.4788  679.549   24.945  665.698   35.157  693.591   35.399   25.783   0.6818   26.318   0.6725 -0.5351219 0.9576662 
1 1 1   -7    4   29 o   60.667   0.7432  3696.41   90.179  3721.93  127.597  3670.94  127.467   60.877   1.0480   60.457   1.0542 0.4199677 1.486485 
1 1 1   -7    4   30 o   27.931   0.4936  781.892   27.570  778.481   39.091  785.269   38.890   27.871   0.7013   27.992   0.6947 -0.1218376 0.9871011 
1 1 1   -7    4   31 o   21.927   0.4747  481.969   20.815  483.594   29.615  480.382   29.261   21.963   0.6742   21.891   0.6683 0.7258987E-01 0.9493141 
1 1 1   -7    4   32 o   31.621   0.5160  1003.28   32.629  990.697   46.195  1015.81   46.093   31.422   0.7351   31.819   0.7243 -0.3972931 1.031952 
1 1 1   -7    4   33 o   12.471   0.5419  156.104   13.496  168.151   19.300  144.574   18.880   12.943   0.7455   11.999   0.7867 0.9441862 1.083858 
1 1 1   -7    4   34 o   24.122   0.4884  583.986   23.561  573.091   33.364  594.823   33.276   23.897   0.6981   24.348   0.6834 -0.4506645 0.9768870 
1 1 1   -7    4   35 o   24.537   0.4881  604.457   23.953  599.591   33.814  609.358   33.934   24.437   0.6919   24.636   0.6887 -0.1986809 0.9762122 
1 1 1   -7    4   36 o   14.089   0.5301  199.628   14.916  188.564   21.157  210.563   21.033   13.698   0.7723   14.480   0.7263 -0.7811193 1.060130 
1 1 1   -7    4   37 o   11.075   0.5916  123.691   13.082  131.006   18.436  116.272   18.567   11.408   0.8080   10.742   0.8642 0.6657629 1.183104 
1 1 1   -7    4   38 o   12.053   0.5657  146.238   13.632  144.727   18.976  147.850   19.596   11.990   0.7914   12.117   0.8087 -0.1268930 1.131445 
1 1 1   -7    4   39 o   25.368   0.5043  647.141   25.586  658.321   36.351  636.165   36.018   25.585   0.7104   25.150   0.7161 0.4353771 1.008665 
1 1 1   -7    4   40 o   13.946   0.7136  201.003   18.230  186.078   32.581  207.806   21.996   13.526   1.2044   14.366   0.7656 -0.8400812 1.427125 
1 1 1   -7    4   41 o   8.9995   1.0788  100.303   15.806   55.445   29.195  118.903   18.800   7.1485   1.9760   10.851   0.8663 -3.702017 2.157583 
1 1 1   -7    4   42 o   10.253   0.8069   98.725   15.535  132.451   28.572   84.569   18.511   11.378   1.2556   9.1278   1.0140 2.250577 1.613858 
1 1 1   -7    4   43 o   6.7780   1.6879   49.847   22.794   49.847   22.794   0.0000   0.0000   6.7780   1.6879  ?   ?       ?      ? 
1 1 1   -7    4   44 o   9.6582   1.3131   96.210   25.365   96.210   25.365   0.0000   0.0000   9.6582   1.3131  ?   ?       ?      ? 
1 1 1   -7    4   45 o   3.5104   1.1070  -7.0682   15.902   0.3916   20.514 -18.3006   25.173   3.6369   1.5638   3.3839   1.5674 0.2530041 2.214044 
1 1 1   -7    4   46 o   16.248   0.6396  271.993   19.973  260.276   32.758  278.927   25.199   15.918   1.0290   16.578   0.7600 -0.6605921 1.279205 
1 1 1   -7    4   47 o   6.1491   1.0947   37.923   13.576   63.409   22.578   23.492   16.990   7.5745   1.5428   4.7238   1.5536 2.850675 2.189495 
1 1 1   -7    4   48 o   18.811   0.6321  367.022   22.658  351.904   37.860  375.457   28.281   18.425   1.0274   19.197   0.7366 -0.7719860 1.264181 
1 1 1   -7    4   49 o   7.9393   0.9572   74.404   12.776   56.193   23.732   81.836   15.160   6.9633   1.7153   8.9152   0.8502 -1.951897 1.914475 
1 1 1   -7    4   50 o   5.7719   1.0317   37.201   11.285   41.612   20.216   35.203   13.602   5.9309   1.6461   5.6130   1.2443 0.3178916 2.063490 
1 1 1   -7    4   51 o   3.2486   0.9791   3.3194   11.195  -3.1727   18.299   7.2031   14.153   3.1617   1.4134   3.3354   1.3554 -0.1736252 1.958239 
1 1 1   -7    4   52 o   4.7010   1.0215   26.106   10.732   20.338   15.435   31.504   14.932   4.2462   1.4801   5.1557   1.4083 -0.9094973 2.042999 
1 1 1   -7    4   53 f   5.5868   1.0573   38.368   11.979   40.460   18.138   36.750   15.952   5.6841   1.5519   5.4896   1.4364 0.1945734 2.114609 
1 1 1   -7    5    1 o   49.151   0.6491  2421.11   63.720  2268.29   89.988  2574.79   90.239   47.592   0.9454   50.709   0.8898 -3.117802 1.298267 
1 1 1   -7    5    2 o   57.742   0.7183  3339.90   82.947  3339.34  117.032  3340.47  117.579   57.737   1.0135   57.747   1.0181 -0.9353638E-02 1.436529 
1 1 1   -7    5    3 o   30.357   0.4905  922.382   29.776  895.373   41.978  949.730   42.241   29.910   0.7018   30.805   0.6856 -0.8951263 0.9810902 
1 1 1   -7    5    4 o   60.720   0.7397  3695.56   89.793  3567.52  126.840  3824.20  127.133   59.663   1.0630   61.777   1.0290 -2.113346 1.479417 
1 1 1   -7    5    5 o   49.002   0.6292  2405.67   61.640  2325.52   86.987  2486.51   87.360   48.180   0.9027   49.823   0.8767 -1.642277 1.258376 
1 1 1   -7    5    6 o   20.997   0.4109  441.546   17.242  457.374   24.267  425.411   24.502   21.377   0.5676   20.616   0.5942 0.7613220 0.8217598 
1 1 1   -7    5    7 o   9.6256   0.3859   92.737   7.4278   92.833   10.394   92.637   10.619   9.6308   0.5396   9.6204   0.5519 0.1032829E-01 0.7718549 
1 1 1   -7    5    8 o   31.618   0.4692  1001.16   29.667  997.644   41.728  1004.75   42.185   31.562   0.6611   31.674   0.6659 -0.1118011 0.9383276 
1 1 1   -7    5    9 o   22.530   0.4069  508.524   18.299  468.665   25.722  549.370   26.039   21.634   0.5945   23.425   0.5558 -1.790731 0.8138233 
1 1 1   -7    5   10 o   13.692   0.3698  187.657   10.126  186.392   14.224  188.956   14.418   13.645   0.5212   13.739   0.5247 -0.9344006E-01 0.7395788 
1 1 1   -7    5   11 o   46.017   0.5862  2122.85   53.946  2129.85   76.108  2115.78   76.475   46.094   0.8256   45.940   0.8323 0.1533813 1.172334 
1 1 1   -7    5   12 o   12.597   0.3779  158.778   9.5102  148.543   13.296  169.500   13.608   12.182   0.5457   13.013   0.5229 -0.8315048 0.7557920 
1 1 1   -7    5   13 o   29.813   0.4542  890.070   27.081  894.942   38.202  885.148   38.396   29.895   0.6389   29.730   0.6457 0.1644669 0.9084180 
1 1 1   -7    5   14 o   12.086   0.3949  146.308   9.5257  134.766   13.404  158.085   13.540   11.603   0.5776   12.568   0.5387 -0.9646101 0.7897865 
1 1 1   -7    5   15 o   53.915   0.6628  2912.43   71.474  2916.27  101.048  2908.58  101.111   53.950   0.9365   53.879   0.9383 0.7132339E-01 1.325695 
1 1 1   -7    5   16 o   70.823   0.8254  5028.51  116.907  4992.10  165.291  5064.96  165.372   70.566   1.1712   71.080   1.1633 -0.5143127 1.650718 
1 1 1   -7    5   17 o   38.180   0.6432  1448.99   46.339  1492.02   80.705  1427.83   56.598   38.591   1.0457   37.769   0.7493 0.8220177 1.286389 
1 1 1   -7    5   18 o   10.070   0.5376  103.340   10.212   95.784   17.318  107.367   12.644   9.7811   0.8853   10.359   0.6103 -0.5777950 1.075237 
1 1 1   -7    5   19 o   28.281   0.5661  798.716   30.121  806.026   52.514  795.131   36.772   28.373   0.9254   28.189   0.6522 0.1834774 1.132171 
1 1 1   -7    5   20 o   33.364   0.6160  1117.49   38.547  1105.42   67.282  1123.38   47.031   33.224   1.0126   33.505   0.7019 -0.2815399 1.232026 
1 1 1   -7    5   21 o   13.775   0.5569  197.667   14.253  213.449   17.618  167.779   24.245   14.606   0.6031   12.945   0.9365 1.661366 1.113893 
1 1 1   -7    5   22 o   39.026   0.7723  1524.55   60.276  1524.55   60.276   0.0000   0.0000   39.026   0.7723  ?   ?       ?      ? 
1 1 1   -7    5   23 f   66.756   1.1300  4466.22  150.870  4466.22  150.870   0.0000   0.0000   66.756   1.1300  ?   ?       ?      ? 
1 1 1   -7    5   24 o   69.232   1.0076  4801.22  131.429  4781.87  160.706  4840.31  228.384   69.065   1.1634   69.399   1.6455 -0.3340454 2.015225 
1 1 1   -7    5   25 o   27.118   0.5735  732.041   29.529  750.444   50.734  722.613   36.313   27.369   0.9269   26.868   0.6758 0.5005798 1.147049 
1 1 1   -7    5   26 o   63.509   0.9332  4034.18  112.166  4099.98  193.526  4000.89  137.643   63.856   1.5153   63.163   1.0896 0.6929436 1.866397 
1 1 1   -7    5   27 o   62.728   0.9465  4009.84  111.323  3785.88  191.915  4123.41  136.665   61.336   1.5645   64.120   1.0657 -2.783943 1.892948 
1 1 1   -7    5   28 o   14.736   0.4861  218.276   14.275  231.892   19.801  203.542   20.597   15.217   0.6506   14.254   0.7225 0.9628677 0.9722608 
1 1 1   -7    5   29 o   13.087   0.5106  171.493   13.349  160.316   18.607  183.348   19.163   12.648   0.7356   13.527   0.7083 -0.8791180 1.021178 
1 1 1   -7    5   30 o   15.949   0.4958  255.336   15.767  280.020   22.399  231.096   22.197   16.716   0.6700   15.183   0.7310 1.533382 0.9915848 
1 1 1   -7    5   31 o   25.046   0.4848  629.312   24.259  596.352   34.267  662.428   34.349   24.386   0.7026   25.705   0.6681 -1.318947 0.9695600 
1 1 1   -7    5   32 f   34.064   0.5309  1164.81   36.160  1139.86   51.211  1189.62   51.065   33.699   0.7598   34.429   0.7416 -0.7307930 1.061751 
1 1 1   -7    5   33 o   24.815   0.4864  617.701   24.136  610.678   34.128  624.729   34.140   24.673   0.6916   24.956   0.6840 -0.2830982 0.9727066 
1 1 1   -7    5   34 o   5.0739   0.9643   27.020   10.008   25.365   14.315   28.603   13.997   4.9334   1.3909   5.2144   1.3361 -0.2809963 1.928673 
1 1 1   -7    5   35 o   24.240   0.4902  589.863   23.763  605.369   33.756  574.630   33.458   24.557   0.6873   23.924   0.6993 0.6332092 0.9804915 
1 1 1   -7    5   36 o   18.454   0.4912  342.038   18.128  338.845   25.718  345.191   25.557   18.368   0.7001   18.540   0.6892 -0.1724186 0.9823989 
1 1 1   -7    5   37 o   13.641   0.5364  187.176   14.631  189.798   20.647  184.531   20.737   13.737   0.7515   13.544   0.7656 0.1933966 1.072757 
1 1 1   -7    5   38 o   4.0236   0.9264   11.917   10.175  -5.5369   14.522   28.746   14.260   2.8338   1.2635   5.2134   1.3551 -2.379651 1.852776 
1 1 1   -7    5   39 o   23.353   0.5017  549.109   23.399  519.965   33.247  577.712   32.937   22.734   0.7312   23.972   0.6870 -1.237658 1.003330 
1 1 1   -7    5   40 o   13.841   0.6982  188.325   17.774  207.867   32.962  180.313   21.105   14.304   1.1522   13.378   0.7888 0.9258785 1.396329 
1 1 1   -7    5   41 o   6.8097   1.0288   39.391   13.684   84.241   25.052   20.321   16.336   9.0641   1.3819   4.5552   1.5244 4.508952 2.057559 
1 1 1   -7    5   42 f   8.5693   0.9214   79.749   14.199   86.858   17.606   66.520   24.016   9.2570   0.9509   7.8817   1.5786 1.375318 1.842866 
1 1 1   -7    5   43 o   11.168   0.8745  126.278   19.531  126.278   19.531   0.0000   0.0000   11.168   0.8745  ?   ?       ?      ? 
1 1 1   -7    5   44 o   9.5079   1.3286   93.376   25.264   93.376   25.264   0.0000   0.0000   9.5079   1.3286  ?   ?       ?      ? 
1 1 1   -7    5   45 o   5.9463   1.3320   37.505   17.485   33.500   22.512   43.593   27.758   5.5943   1.7843   6.2983   1.9781 -0.7039666 2.663946 
1 1 1   -7    5   46 f   29.762   0.6434  905.881   36.572  901.900   61.470  908.062   45.501   29.616   1.0378   29.908   0.7607 -0.2919350 1.286718 
1 1 1   -7    5   47 o   10.672   0.7527  115.105   15.497  128.795   26.120  107.668   19.252   11.110   1.1756   10.235   0.9405 0.8749294 1.505490 
1 1 1   -7    5   48 o   7.3135   1.0070   69.783   12.572   35.217   23.815   83.137   14.802   5.6164   1.8389   9.0107   0.8214 -3.394262 2.014042 
1 1 1   -7    5   49 o   7.7159   0.9916   68.489   14.051   54.756   23.111   76.540   17.697   6.8736   1.6924   8.5583   1.0339 -1.684671 1.983256 
1 1 1   -7    5   50 o   3.9944   1.0377   15.953   10.604   11.569   19.010   17.934   12.776   3.9178   1.5783   4.0709   1.3476 -0.1530821 2.075346 
1 1 1   -7    5   51 o   10.497   0.7308  123.858   13.344  102.480   24.783  132.585   15.835   9.6478   1.2844   11.347   0.6978 -1.698890 1.461687 
1 1 1   -7    5   52 o   5.3859   0.9770   41.099   13.290  -8.7624   27.505   56.285   15.179   3.5628   1.6460   7.2090   1.0528 -3.646247 1.953918 
1 1 1   -7    5   53 o   11.055   0.6713  133.747   14.591  116.762   21.650  147.880   19.750   10.311   1.0498   11.798   0.8370 -1.486727 1.342634 
1 1 1   -7    6    1 o   57.868   0.7260  3357.55   83.994  3245.06  118.606  3470.73  118.965   56.893   1.0424   58.843   1.0109 -1.949406 1.452019 
1 1 1   -7    6    2 o   18.684   0.4341  349.398   16.217  340.471   22.848  358.462   23.022   18.443   0.6194   18.925   0.6082 -0.4812984 0.8681099 
1 1 1   -7    6    3 o   32.151   0.5032  1035.07   32.352  1041.86   45.563  1028.16   45.945   32.258   0.7062   32.044   0.7169 0.2133369 1.006329 
1 1 1   -7    6    4 o   21.138   0.4273  447.418   18.053  426.293   25.477  468.720   25.584   20.636   0.6173   21.640   0.5911 -1.003489 0.8546795 
1 1 1   -7    6    5 o   61.943   0.7495  3849.61   92.852  3816.14  131.085  3883.32  131.542   61.672   1.0628   62.214   1.0572 -0.5415039 1.499020 
1 1 1   -7    6    6 o   15.131   0.3894  229.569   11.762  242.120   16.499  216.599   16.773   15.553   0.5304   14.710   0.5701 0.8435698 0.7787017 
1 1 1   -7    6    7 o   36.780   0.5148  1355.15   37.868  1339.43   53.245  1371.24   53.868   36.564   0.7281   36.996   0.7280 -0.4315910 1.029641 
1 1 1   -7    6    8 o   33.537   0.4855  1126.54   32.563  1102.54   45.762  1151.15   46.346   33.175   0.6897   33.899   0.6836 -0.7239647 0.9710886 
1 1 1   -7    6    9 o   18.726   0.3885  350.952   14.546  344.331   20.333  357.893   20.819   18.545   0.5482   18.907   0.5506 -0.3616161 0.7769442 
1 1 1   -7    6   10 o   13.033   0.3718  169.952   9.6884  165.188   13.538  174.954   13.871   12.846   0.5269   13.220   0.5246 -0.3743544 0.7435524 
1 1 1   -7    6   11 o   8.2883   0.4052   68.764   6.6862   60.199   9.3028   77.915   9.6165   7.7541   0.5999   8.8225   0.5450 -1.068441 0.8104668 
1 1 1   -7    6   12 f   6.7691   0.4488   46.119   6.0348   52.027   8.5040   40.126   8.5653   7.2087   0.5898   6.3296   0.6766 0.8791389 0.8976194 
1 1 1   -7    6   13 o   33.546   0.4826  1126.97   32.371  1097.61   45.650  1156.67   45.910   33.106   0.6894   33.986   0.6754 -0.8800735 0.9651605 
1 1 1   -7    6   14 o   63.125   0.7492  3995.52   94.579  4022.32  133.686  3968.66  133.825   63.337   1.0553   62.912   1.0636 0.4252281 1.498320 
1 1 1   -7    6   15 o   38.066   0.5221  1450.55   39.745  1441.76   56.182  1459.35   56.234   37.950   0.7402   38.181   0.7364 -0.2310257 1.044131 
1 1 1   -7    6   16 o   59.868   0.7204  3590.64   86.253  3592.18  121.973  3589.10  121.988   59.880   1.0185   59.855   1.0190 0.2566910E-01 1.440732 
1 1 1   -7    6   17 o   41.978   0.7005  1787.34   54.958  1701.21   95.586  1829.88   67.170   41.201   1.1600   42.756   0.7855 -1.554863 1.400930 
1 1 1   -7    6   18 o   71.949   1.0468  5243.72  141.062  5047.68  245.044  5340.88  172.514   70.892   1.7283   73.007   1.1815 -2.114799 2.093546 
1 1 1   -7    6   19 o   13.285   0.5386  182.393   13.276  160.652   22.900  193.400   16.294   12.667   0.9039   13.903   0.5860 -1.236075 1.077216 
1 1 1   -7    6   20 o   86.754   1.2115  7563.33  198.349  7575.79  243.287  7538.62  342.542   86.920   1.3995   86.589   1.9780 0.3313751 2.423010 
1 1 1   -7    6   21 o   66.748   0.9668  4464.52  122.023  4456.59  149.833  4480.13  210.270   66.692   1.1233   66.804   1.5738 -0.1124420 1.933557 
1 1 1   -7    6   22 o   39.898   0.7854  1593.53   62.673  1593.53   62.673   0.0000   0.0000   39.898   0.7854  ?   ?       ?      ? 
1 1 1   -7    6   23 o   33.935   0.7235  1152.64   49.104  1152.64   49.104   0.0000   0.0000   33.935   0.7235  ?   ?       ?      ? 
1 1 1   -7    6   24 o   31.258   0.6099  974.160   35.887  965.760   43.792  991.334   62.617   31.061   0.7049   31.454   0.9954 -0.3928757 1.219711 
1 1 1   -7    6   25 o   40.792   0.6996  1687.60   53.666  1607.89   92.246  1728.39   65.982   40.040   1.1519   41.545   0.7941 -1.505081 1.399117 
1 1 1   -7    6   26 o   40.543   0.6858  1643.22   52.730  1661.46   90.482  1633.84   64.888   40.698   1.1116   40.388   0.8033 0.3098068 1.371501 
1 1 1   -7    6   27 o   31.888   0.6288  1034.66   37.707  971.919   64.572  1067.13   46.449   31.130   1.0371   32.645   0.7114 -1.514229 1.257677 
1 1 1   -7    6   28 o   28.230   0.4928  798.895   27.776  742.602   39.120  856.124   39.444   27.225   0.7185   29.235   0.6746 -2.010262 0.9855380 
1 1 1   -7    6   29 o   22.753   0.4725  518.580   21.499  507.962   30.203  529.485   30.610   22.517   0.6707   22.989   0.6657 -0.4724026 0.9449974 
1 1 1   -7    6   30 o   19.358   0.4800  376.399   18.528  344.918   26.274  407.545   26.133   18.549   0.7082   20.167   0.6479 -1.617878 0.9599017 
1 1 1   -7    6   31 o   50.731   0.6589  2587.15   66.842  2541.37   94.624  2632.75   94.433   50.281   0.9410   51.182   0.9225 -0.9010811 1.317741 
1 1 1   -7    6   32 o   25.449   0.4880  650.534   24.801  613.165   35.220  687.286   34.929   24.720   0.7124   26.177   0.6672 -1.456959 0.9760060 
1 1 1   -7    6   33 o   11.033   0.5739  122.252   12.660  126.069   17.997  118.513   17.811   11.204   0.8032   10.862   0.8199 0.3418941 1.147711 
1 1 1   -7    6   34 o   34.321   0.5366  1183.47   36.831  1170.86   52.171  1196.01   52.003   34.138   0.7641   34.504   0.7536 -0.3668175 1.073204 
1 1 1   -7    6   35 o   28.012   0.5014  787.767   28.090  786.321   39.901  789.189   39.552   27.986   0.7129   28.038   0.7053 -0.5216408E-01 1.002836 
1 1 1   -7    6   36 o   5.8168   0.9474   35.748   10.797   37.403   15.356   34.130   15.183   5.9526   1.3241   5.6810   1.3553 0.2716284 1.894715 
1 1 1   -7    6   37 o   27.453   0.5076  758.627   27.825  709.714   39.424  807.180   39.279   26.565   0.7420   28.341   0.6930 -1.775717 1.015297 
1 1 1   -7    6   38 o   30.725   0.5239  949.735   32.196  954.118   45.669  945.404   45.395   30.796   0.7415   30.655   0.7404 0.1406918 1.047861 
1 1 1   -7    6   39 o   16.573   0.6994  294.232   20.502  240.772   37.447  317.116   24.500   15.387   1.2169   17.759   0.6898 -2.372685 1.398780 
1 1 1   -7    6   40 o   21.558   0.7067  467.615   30.472   0.0000   0.0000  467.615   30.472  ?   ?    21.558   0.7067      ?      ? 
1 1 1   -7    6   41 o   3.2950   1.3693   3.0020   14.876   0.0000   0.0000   3.0020   14.876  ?   ?    3.2950   1.3693      ?      ? 
1 1 1   -7    6   42 o   35.215   0.7725  1263.07   54.397  1244.01   77.093  1281.96   76.765   34.944   1.1031   35.486   1.0816 -0.5415916 1.544919 
1 1 1   -7    6   43 o   13.250   1.0987  179.151   29.118  179.151   29.118   0.0000   0.0000   13.250   1.0987  ?   ?       ?      ? 
1 1 1   -7    6   44 o   15.598   1.0390  248.389   32.414  248.389   32.414   0.0000   0.0000   15.598   1.0390  ?   ?       ?      ? 
1 1 1   -7    6   45 o   6.7430   1.1746   46.896   14.428   42.603   16.887   58.505   27.769   6.2729   1.3832   7.2131   1.8989 -0.9402518 2.349233 
1 1 1   -7    6   46 o   19.300   0.6342  385.391   23.216  364.775   39.053  396.659   28.872   18.826   1.0372   19.774   0.7301 -0.9475803 1.268364 
1 1 1   -7    6   47 o   5.3722   1.1319   31.719   12.902   32.502   20.419   31.200   16.647   5.4291   1.6952   5.3154   1.5003 0.1136994 2.263773 
1 1 1   -7    6   48 o   20.996   0.6380  463.933   25.376  419.995   42.197  488.826   31.761   20.093   1.0500   21.900   0.7251 -1.807072 1.276093 
1 1 1   -7    6   49 o   8.1508   0.8815   72.139   12.286   70.805   23.486   72.641   14.415   7.9129   1.5394   8.3887   0.8592 -0.4758201 1.762952 
1 1 1   -7    6   50 o   8.1923   0.9560   83.965   12.721   55.928   23.812   95.163   15.049   6.7946   1.7436   9.5900   0.7846 -2.795352 1.911978 
1 1 1   -7    6   51 o   8.8419   0.7640   79.048   12.327   96.501   23.533   72.448   14.471   9.3684   1.2560   8.3154   0.8701 1.053013 1.527920 
1 1 1   -7    6   52 o   8.1762   1.1146   89.787   15.107   61.175   29.659   99.811   17.554   6.6609   2.0370   9.6915   0.9057 -3.030578 2.229289 
1 1 1   -7    6   53 o   8.0551   0.8331   72.256   12.881   92.674   19.510   56.477   17.152   9.1652   1.0643   6.9449   1.2821 2.220335 1.666281 
1 1 1   -7    7    1 o   38.621   0.5640  1494.58   43.549  1449.24   61.384  1540.53   61.794   38.030   0.8070   39.212   0.7880 -1.181347 1.127914 
1 1 1   -7    7    2 o   43.833   0.5992  1926.19   52.497  1842.23   74.058  2010.99   74.426   42.871   0.8637   44.795   0.8307 -1.924511 1.198397 
1 1 1   -7    7    3 o   18.865   0.4275  356.364   16.114  337.529   22.680  375.563   22.898   18.361   0.6176   19.368   0.5911 -1.007874 0.8549079 
1 1 1   -7    7    4 o   5.3108   0.4942   28.293   5.2375   30.459   7.4053   26.126   7.4086   5.5147   0.6714   5.1068   0.7254 0.4079328 0.9884049 
1 1 1   -7    7    5 o   15.358   0.3988  236.191   12.248  239.644   17.240  232.672   17.403   15.472   0.5571   15.245   0.5708 0.2271328 0.7976179 
1 1 1   -7    7    6 f   53.886   0.6681  2913.36   72.000  2902.58  101.517  2924.28  102.133   53.786   0.9437   53.986   0.9459 -0.2002563 1.336172 
1 1 1   -7    7    7 o   43.783   0.5754  1921.77   50.380  1915.96   70.875  1927.71   71.628   43.716   0.8106   43.849   0.8168 -0.1329460 1.150738 
1 1 1   -7    7    8 o   25.757   0.4302  664.341   22.158  663.558   31.014  665.156   31.669   25.742   0.6024   25.772   0.6144 -0.3025436E-01 0.8604459 
1 1 1   -7    7    9 o   19.094   0.3914  365.161   14.935  371.614   20.865  358.381   21.387   19.267   0.5415   18.920   0.5652 0.3470535 0.7827065 
1 1 1   -7    7   10 o   29.305   0.4505  860.027   26.398  865.429   37.037  854.450   37.635   29.399   0.6299   29.211   0.6442 0.1879616 0.9009978 
1 1 1   -7    7   11 o   25.632   0.4245  657.661   21.757  642.212   30.536  673.590   31.007   25.326   0.6029   25.938   0.5977 -0.6116085 0.8489430 
1 1 1   -7    7   12 o   15.542   0.3813  241.716   11.851  235.794   16.646  247.803   16.876   15.349   0.5423   15.735   0.5363 -0.3861694 0.7626374 
1 1 1   -7    7   13 o   53.879   0.6600  2909.36   71.119  2931.16  100.382  2887.39  100.773   54.083   0.9280   53.676   0.9387 0.4066505 1.320021 
1 1 1   -7    7   14 o   4.2159   0.6502   18.376   5.3245   20.902   7.8362   16.209   7.2570   4.4881   0.9043   3.9437   0.9344 0.5444324 1.300307 
1 1 1   -7    7   15 o   15.017   0.3885  225.627   11.667  224.012   16.542  227.226   16.457   14.963   0.5528   15.070   0.5460 -0.1070328 0.7769682 
1 1 1   -7    7   16 f   44.024   0.7131  1952.50   58.914  1909.22  102.406  1973.92   72.028   43.645   1.1732   44.404   0.8110 -0.7599068 1.426232 
1 1 1   -7    7   17 o   94.050   1.3014  8875.94  230.736  8933.18  400.250  8847.45  282.380   94.198   2.1245   93.902   1.5036 0.2957840 2.602756 
1 1 1   -7    7   18 o   43.878   0.7188  1940.95   59.093  1891.35  102.930  1965.33   72.172   43.445   1.1846   44.310   0.8144 -0.8657265 1.437543 
1 1 1   -7    7   19 o   62.469   0.9253  3926.14  108.550  3870.11  188.778  3953.82  132.679   62.108   1.5197   62.830   1.0559 -0.7212601 1.850534 
1 1 1   -7    7   20 o   12.756   0.5208  156.731   12.843  140.856   15.909  186.431   21.761   11.864   0.6705   13.648   0.7972 -1.783254 1.041692 
1 1 1   -7    7   21 o   75.634   1.0722  5730.02  153.389  5704.01  188.276  5781.37  264.516   75.426   1.2481   75.842   1.7439 -0.4158096 2.144467 
1 1 1   -7    7   22 o   26.032   0.6578  678.181   34.246  678.181   34.246   0.0000   0.0000   26.032   0.6578  ?   ?       ?      ? 
1 1 1   -7    7   23 o   26.073   0.5732  677.253   28.121  670.779   34.288  690.553   49.146   25.889   0.6622   26.258   0.9358 -0.3684731 1.146439 
1 1 1   -7    7   24 o   27.869   0.5947  782.921   31.089  792.695   38.009  763.166   54.037   28.141   0.6753   27.597   0.9790 0.5440292 1.189369 
1 1 1   -7    7   25 o   35.501   0.6421  1238.04   42.988  1191.52   52.209  1335.97   75.751   34.496   0.7567   36.505   1.0375 -2.009884 1.284188 
1 1 1   -7    7   26 o   57.821   0.8844  3392.23   96.104  3251.07  165.630  3463.88  117.999   56.863   1.4564   58.779   1.0038 -1.915401 1.768784 
1 1 1   -7    7   27 o   6.2176   0.9947   38.702   11.520   46.008   20.210   35.185   14.021   6.6271   1.5521   5.8081   1.2444 0.8189888 1.989375 
1 1 1   -7    7   28 o   36.279   0.6642  1336.86   45.359  1271.83   77.777  1370.38   55.838   35.580   1.0930   36.977   0.7550 -1.397789 1.328426 
1 1 1   -7    7   29 o   22.420   0.4723  503.634   21.167  479.648   29.734  528.278   30.139   21.878   0.6795   22.962   0.6563 -1.083904 0.9446931 
1 1 1   -7    7   30 f   19.937   0.4743  398.451   18.911  397.889   26.984  398.993   26.510   19.923   0.6772   19.951   0.6644 -0.2853203E-01 0.9486918 
1 1 1   -7    7   31 o   8.7833   0.6479   77.662   11.364   74.205   16.263   80.960   15.885   8.5905   0.9466   8.9761   0.8848 -0.3855639 1.295751 
1 1 1   -7    7   32 o   10.306   0.5937  106.644   12.233  109.353   17.587  104.104   17.027   10.432   0.8429   10.179   0.8364 0.2530622 1.187431 
1 1 1   -7    7   33 o   39.771   0.5726  1589.06   45.537  1623.50   64.515  1554.86   64.283   40.202   0.8024   39.340   0.8170 0.8622818 1.145142 
1 1 1   -7    7   34 o   41.751   0.5900  1753.36   49.263  1762.37   69.807  1744.42   69.531   41.858   0.8338   41.644   0.8348 0.2139397 1.179928 
1 1 1   -7    7   35 o   15.767   0.5017  249.508   15.809  263.919   22.576  235.643   22.144   16.215   0.6962   15.319   0.7227 0.8954725 1.003496 
1 1 1   -7    7   36 o   29.815   0.5154  894.270   30.707  853.198   43.498  935.070   43.354   29.128   0.7467   30.502   0.7107 -1.373537 1.030814 
1 1 1   -7    7   37 o   12.981   0.6611  172.362   16.274  162.644   27.410  177.653   20.224   12.675   1.0813   13.288   0.7610 -0.6130915 1.322211 
1 1 1   -7    7   38 o   12.958   0.6762  174.427   16.468  154.659   27.724  185.206   20.471   12.350   1.1224   13.566   0.7545 -1.216093 1.352430 
1 1 1   -7    7   39 o   11.678   0.8285  137.452   19.349   0.0000   0.0000  137.452   19.349  ?   ?    11.678   0.8285      ?      ? 
1 1 1   -7    7   40 o   32.133   0.7566  1040.17   48.624   0.0000   0.0000  1040.17   48.624  ?   ?    32.133   0.7566      ?      ? 
1 1 1   -7    7   41 o   7.3081   1.1772   54.424   17.206   0.0000   0.0000   54.424   17.206  ?   ?    7.3081   1.1772      ?      ? 
1 1 1   -7    7   42 o   12.481   0.6876  157.664   16.460  156.611   20.531  159.559   27.540   12.448   0.8246   12.514   1.1004 -0.6529236E-01 1.375124 
1 1 1   -7    7   43 o   13.643   0.6584  184.913   17.341  174.341   21.580  204.178   29.132   13.127   0.8220   14.159   1.0287 -1.032349 1.316807 
1 1 1   -7    7   44 o   20.466   0.6658  424.503   25.140  421.397   30.176  431.552   45.455   20.414   0.7391   20.518   1.1077 -0.1035023 1.331647 
1 1 1   -7    7   45 o   11.006   0.9709  129.850   20.686  143.825   27.146  110.496   31.947   11.802   1.1500   10.209   1.5647 1.593413 1.941819 
1 1 1   -7    7   46 o   23.891   0.6223  581.484   28.461  589.976   47.834  576.829   35.411   23.951   0.9986   23.830   0.7430 0.1208916 1.244654 
1 1 1   -7    7   47 o   11.020   0.7677  129.774   15.844  114.504   26.697  138.075   19.685   10.425   1.2805   11.615   0.8474 -1.190075 1.535448 
1 1 1   -7    7   48 o   12.044   0.6887  145.255   16.211  174.393   26.591  128.018   20.452   12.950   1.0267   11.138   0.9181 1.811616 1.377348 
1 1 1   -7    7   49 o   5.9987   0.9582   49.113   11.737   12.313   22.283   63.242   13.808   4.1842   1.7005   7.8132   0.8836 -3.629003 1.916404 
1 1 1   -7    7   50 o   11.321   0.6858  134.325   13.936  136.705   26.261  133.392   16.443   11.261   1.1660   11.380   0.7224 -0.1192303 1.371642 
1 1 1   -7    7   51 o   5.3496   1.0298   36.025   11.327   23.688   20.881   41.169   13.484   4.6209   1.7077   6.0782   1.1513 -1.457303 2.059538 
1 1 1   -7    7   52 o   5.6782   1.1416   43.150   13.303   28.419   27.825   47.516   15.147   4.9032   1.9310   6.4533   1.2182 -1.550085 2.283144 
1 1 1   -7    7   53 o   7.3824   0.8848   60.987   12.358   89.486   19.124   40.557   16.192   9.0036   1.0620   5.7612   1.4155 3.242390 1.769576 
1 1 1   -7    8    1 o   20.369   0.4487  415.536   18.280  410.846   25.792  420.270   25.913   20.254   0.6367   20.485   0.6325 -0.2311668 0.8974542 
1 1 1   -7    8    2 o   28.018   0.4834  786.980   27.064  822.426   38.186  751.201   38.365   28.654   0.6663   27.383   0.7005 1.271269 0.9668131 
1 1 1   -7    8    3 o   9.0486   0.4361   81.992   7.8911   81.754   11.073   82.237   11.249   9.0354   0.6127   9.0618   0.6207 -0.2647114E-01 0.8721740 
1 1 1   -7    8    4 o   19.960   0.4227  399.012   16.860  377.557   23.718  420.924   23.970   19.417   0.6108   20.503   0.5845 -1.086084 0.8454108 
1 1 1   -7    8    5 o   13.243   0.3995  175.632   10.580  177.746   14.860  173.459   15.065   13.324   0.5576   13.162   0.5723 0.1620770 0.7990606 
1 1 1   -7    8    6 f   41.192   0.5554  1700.58   45.752  1685.80   64.331  1715.70   65.082   41.011   0.7843   41.372   0.7865 -0.3618584 1.110763 
1 1 1   -7    8    7 f   30.876   0.4698  954.694   28.979  897.332   40.617  1014.16   41.357   29.931   0.6785   31.822   0.6498 -1.891054 0.9395023 
1 1 1   -7    8    8 o   40.899   0.5448  1675.74   44.555  1636.64   62.555  1716.00   63.476   40.414   0.7739   41.383   0.7669 -0.9689865 1.089561 
1 1 1   -7    8    9 o   7.9955   0.4124   63.956   6.5057   50.649   8.9433   78.911   9.4812   7.1121   0.6287   8.8789   0.5339 -1.766818 0.8248466 
1 1 1   -7    8   10 o   25.581   0.4255  655.495   21.759  667.166   30.439  643.299   31.116   25.814   0.5896   25.347   0.6138 0.4671707 0.8510915 
1 1 1   -7    8   11 o   9.8400   0.3904   96.775   7.6771   92.449   10.634  101.484   11.095   9.6106   0.5532   10.069   0.5509 -0.4586916 0.7807651 
1 1 1   -7    8   12 o   35.480   0.4981  1260.76   35.331  1287.44   49.732  1233.58   50.202   35.860   0.6934   35.101   0.7151 0.7593956 0.9961078 
1 1 1   -7    8   13 o   50.445   0.6282  2548.75   63.380  2532.59   89.409  2565.06   89.858   50.285   0.8890   50.606   0.8878 -0.3214836 1.256419 
1 1 1   -7    8   14 o   22.814   0.4154  520.918   18.948  537.120   26.819  504.771   26.773   23.169   0.5788   22.460   0.5960 0.7089405 0.8307920 
1 1 1   -7    8   15 o   50.305   0.6310  2534.16   63.476  2578.56   89.783  2489.80   89.754   50.746   0.8846   49.864   0.9000 0.8822174 1.261969 
1 1 1   -7    8   16 o   69.470   1.0123  4885.88  131.811  4711.60  228.783  4972.48  161.266   68.496   1.6701   70.445   1.1446 -1.949890 2.024657 
1 1 1   -7    8   17 o   20.051   0.5031  398.553   19.112  414.147   33.084  390.743   23.414   20.341   0.8132   19.762   0.5924 0.5785961 1.006119 
1 1 1   -7    8   18 o   53.724   0.8166  2885.41   82.588  2910.86  143.790  2872.87  100.890   53.883   1.3343   53.565   0.9418 0.3180962 1.633164 
1 1 1   -7    8   19 o   91.799   1.4786  8481.89  271.368  8266.18  385.172  8694.50  382.387   90.630   2.1250   92.967   2.0566 -2.336998 2.957188 
1 1 1   -7    8   20 o   51.898   0.7896  2686.42   77.746  2660.15   95.608  2737.72  133.581   51.541   0.9275   52.255   1.2782 -0.7137108 1.579223 
1 1 1   -7    8   21 o   41.875   0.6865  1748.04   54.650  1729.78   67.339  1783.29   93.539   41.567   0.8100   42.184   1.1087 -0.6169891 1.373079 
1 1 1   -7    8   22 o   35.587   0.6348  1276.05   42.798  1293.23   52.854  1243.34   72.935   35.945   0.7352   35.229   1.0352 0.7162209 1.269691 
1 1 1   -7    8   23 o   9.7171   0.6497   94.646   12.044   94.793   14.945   94.374   20.342   9.7304   0.7680   9.7038   1.0482 0.2652168E-01 1.299387 
1 1 1   -7    8   24 o   26.035   0.5962  690.464   28.900  712.000   35.274  646.491   50.405   26.670   0.6613   25.399   0.9923 1.271811 1.192438 
1 1 1   -7    8   25 o   25.051   0.5817  614.120   27.289  588.967   32.897  669.612   48.863   24.255   0.6782   25.848   0.9452 -1.593353 1.163303 
1 1 1   -7    8   26 o   34.536   0.6390  1201.52   41.662  1176.28   71.571  1214.45   51.238   34.247   1.0449   34.824   0.7357 -0.5765190 1.277911 
1 1 1   -7    8   27 o   34.057   0.6326  1164.31   40.847  1159.68   69.865  1166.72   50.349   33.990   1.0277   34.124   0.7377 -0.1344147 1.265115 
1 1 1   -7    8   28 o   14.130   0.6238  207.755   16.339  179.321   28.041  222.371   20.104   13.361   1.0493   14.898   0.6747 -1.537189 1.247540 
1 1 1   -7    8   29 o   32.864   0.5191  1083.61   34.081  1022.91   48.178  1144.41   48.217   31.939   0.7542   33.788   0.7135 -1.848362 1.038245 
1 1 1   -7    8   30 o   19.536   0.4757  382.534   18.585  392.690   26.518  372.732   26.053   19.791   0.6700   19.281   0.6756 0.5099068 0.9514828 
1 1 1   -7    8   31 o   36.760   0.5487  1356.67   40.341  1343.29   57.146  1369.96   56.957   36.578   0.7812   36.941   0.7709 -0.3632622 1.097497 
1 1 1   -7    8   32 o   12.345   0.5448  153.197   13.432  145.151   19.125  161.030   18.869   12.023   0.7953   12.667   0.7448 -0.6437798 1.089650 
1 1 1   -7    8   33 o   4.7842   1.0783   21.184   11.239   29.795   19.186   16.684   13.868   5.3859   1.6365   4.1824   1.4045 1.203567 2.156569 
1 1 1   -7    8   34 o   29.406   0.6117  869.308   34.129  872.361   58.384  867.724   42.064   29.416   0.9924   29.395   0.7155 0.2114868E-01 1.223420 
1 1 1   -7    8   35 o   26.855   0.6006  731.203   30.625  707.545   51.814  743.906   37.966   26.492   0.9779   27.218   0.6974 -0.7265167 1.201166 
1 1 1   -7    8   36 f   31.683   0.6379  1019.28   38.254  989.382   65.183  1034.98   47.246   31.283   1.0418   32.083   0.7363 -0.8002968 1.275766 
1 1 1   -7    8   37 o   14.491   0.6152  208.792   17.127  222.119   28.902  201.578   21.263   14.827   0.9746   14.155   0.7511 0.6728630 1.230452 
1 1 1   -7    8   38 o   22.209   0.7011  495.974   31.140   0.0000   0.0000  495.974   31.140  ?   ?    22.209   0.7011      ?      ? 
1 1 1   -7    8   39 o   21.328   0.6520  469.165   25.388  434.951   45.680  484.457   30.539   20.707   1.1030   21.948   0.6957 -1.240488 1.304074 
1 1 1   -7    8   40 o   6.3308   1.0043   53.735   13.906  -1.9938   26.708   74.462   16.288   4.0835   1.7700   8.5782   0.9494 -4.494711 2.008512 
1 1 1   -7    8   41 o   12.320   0.6767  151.786   16.075  146.473   20.057  161.326   26.878   12.042   0.8328   12.598   1.0668 -0.5556946 1.353326 
1 1 1   -7    8   42 o   27.030   0.6219  740.150   32.116  741.320   39.943  738.011   54.015   27.110   0.7367   26.951   1.0021 0.1589279 1.243752 
1 1 1   -7    8   43 o   5.0384   1.0874   27.077   13.088   38.806   16.642   8.0659   21.188   6.0079   1.4094   4.0689   1.6564 1.939056 2.174888 
1 1 1   -7    8   44 o   16.808   0.6580  278.255   20.557  262.863   24.563  314.241   37.557   16.110   0.7623   17.507   1.0727 -1.396250 1.315960 
1 1 1   -7    8   45 o   8.0396   1.2092   70.915   18.594   67.615   24.130   75.739   29.175   7.8535   1.5908   8.2257   1.8215 -0.3722420 2.418339 
1 1 1   -7    8   46 o   11.756   0.7592  143.885   17.373  138.967   27.663  147.088   22.323   11.541   1.1985   11.972   0.9323 -0.4310379 1.518425 
1 1 1   -7    8   47 o   11.776   0.7068  144.075   16.088  140.414   26.139  146.307   20.412   11.603   1.1263   11.949   0.8541 -0.3459253 1.413575 
1 1 1   -7    8   48 o   8.0803   0.8892   66.729   14.024   82.145   23.132   57.771   17.634   8.7656   1.3195   7.3950   1.1923 1.370609 1.778371 
1 1 1   -7    8   49 o   3.0798   0.9534   0.1906   10.646  -7.4435   19.746   3.3190   12.641   3.1584   1.4348   3.0013   1.2560 0.1570687 1.906889 
1 1 1   -7    8   50 o   4.2435   1.0146   20.260   11.106   2.2402   20.500   27.746   13.213   3.5534   1.5454   4.9337   1.3151 -1.380329 2.029283 
1 1 1   -7    8   51 o   6.0444   1.0851   46.208   11.947   35.282   26.573   48.976   13.374   5.3175   1.9325   6.7714   0.9876 -1.453856 2.170181 
1 1 1   -7    8   52 o   4.5180   1.1578   24.029   12.803   19.678   25.455   25.503   14.813   4.4233   1.8098   4.6126   1.4445 -0.1893663 2.315599 
1 1 1   -7    9    1 o   54.711   0.6943  3004.07   75.972  2988.89  107.243  3019.36  107.639   54.572   0.9826   54.850   0.9812 -0.2777634 1.388609 
1 1 1   -7    9    2 o   18.305   0.4318  335.595   15.807  329.583   22.390  341.568   22.318   18.142   0.6171   18.469   0.6042 -0.3274632 0.8636344 
1 1 1   -7    9    3 o   25.599   0.4575  656.270   23.416  636.730   32.945  676.221   33.289   25.214   0.6533   25.985   0.6406 -0.7709160 0.9149493 
1 1 1   -7    9    4 o   39.387   0.5514  1555.27   43.394  1471.94   61.165  1639.72   61.573   38.322   0.7980   40.451   0.7611 -2.129375 1.102773 
1 1 1   -7    9    5 o   25.580   0.4451  655.415   22.763  666.318   31.971  644.204   32.417   25.796   0.6197   25.363   0.6391 0.4327545 0.8901706 
1 1 1   -7    9    6 o   16.638   0.3982  276.998   13.246  272.652   18.458  281.612   19.020   16.503   0.5592   16.772   0.5670 -0.2687130 0.7963810 
1 1 1   -7    9    7 o   20.749   0.4065  430.978   16.864  430.371   23.526  431.619   24.186   20.734   0.5673   20.764   0.5824 -0.2944565E-01 0.8130520 
1 1 1   -7    9    8 o   36.065   0.5071  1302.38   36.558  1243.81   51.171  1363.45   52.249   35.236   0.7261   36.893   0.7081 -1.657307 1.014228 
1 1 1   -7    9    9 o   25.311   0.4272  641.401   21.615  642.395   30.141  640.349   31.014   25.331   0.5949   25.290   0.6132 0.4127693E-01 0.8543630 
1 1 1   -7    9   10 o   16.503   0.3839  272.254   12.662  260.902   17.583  284.482   18.250   16.146   0.5445   16.860   0.5412 -0.7139301 0.7677221 
1 1 1   -7    9   11 o   34.437   0.4899  1187.38   33.737  1195.75   47.354  1178.75   48.078   34.561   0.6851   34.314   0.7006 0.2474327 0.9798611 
1 1 1   -7    9   12 o   30.502   0.4602  931.125   28.074  930.628   39.452  931.634   39.957   30.494   0.6469   30.510   0.6548 -0.1617241E-01 0.9204723 
1 1 1   -7    9   13 o   14.472   0.3917  209.956   11.312  223.214   15.884  196.314   16.113   14.937   0.5317   14.007   0.5752 0.9295139 0.7833048 
1 1 1   -7    9   14 o   88.526   1.0035  7863.60  177.668  7906.15  251.118  7820.94  251.404   88.767   1.4145   88.285   1.4238 0.4816208 2.006988 
1 1 1   -7    9   15 o   34.294   0.4957  1177.21   33.986  1142.69   48.051  1211.77   48.078   33.791   0.7110   34.798   0.6908 -1.007206 0.9913390 
1 1 1   -7    9   16 o   81.889   1.1533  6735.89  177.835  6720.11  308.561  6743.74  217.612   81.763   1.8869   82.015   1.3267 -0.2512436 2.306615 
1 1 1   -7    9   17 o   64.031   0.9364  4109.34  112.848  4113.84  196.183  4107.11  137.956   64.029   1.5320   64.032   1.0772 -0.2967834E-02 1.872799 
1 1 1   -7    9   18 o   61.708   0.9142  3824.27  106.039  3794.84  184.424  3838.81  129.605   61.506   1.4992   61.911   1.0467 -0.4051514 1.828483 
1 1 1   -7    9   19 o   59.618   0.8874  3579.89   99.821  3614.64  122.650  3511.71  171.797   60.073   1.0208   59.163   1.4519 0.9102440 1.774853 
1 1 1   -7    9   20 o   51.078   0.7747  2586.59   75.312  2526.31   92.648  2704.02  129.308   50.226   0.9223   51.931   1.2450 -1.705315 1.549417 
1 1 1   -7    9   21 o   23.967   0.5434  576.035   24.798  578.399   30.722  571.615   42.007   24.041   0.6389   23.893   0.8791 0.1489258 1.086758 
1 1 1   -7    9   22 o   12.919   0.4647  167.444   11.978  158.240   17.229  176.053   16.663   12.574   0.6851   13.264   0.6281 -0.6897879 0.9294879 
1 1 1   -7    9   23 o   14.580   0.5995  223.600   15.959  242.422   19.488  185.287   27.805   15.563   0.6261   13.597   1.0225 1.966671 1.198942 
1 1 1   -7    9   24 o   28.472   0.5921  791.555   31.685  754.942   38.286  871.143   56.447   27.460   0.6971   29.483   0.9573 -2.022844 1.184200 
1 1 1   -7    9   25 o   43.404   0.7249  1874.57   59.186  1847.13   72.074  1931.41  103.717   42.939   0.8393   43.869   1.1821 -0.9296265 1.449742 
1 1 1   -7    9   26 o   49.788   0.7936  2513.15   74.357  2414.23  127.887  2563.67   91.392   49.006   1.3048   50.569   0.9036 -1.562668 1.587155 
1 1 1   -7    9   27 o   29.145   0.6141  871.208   33.514  795.183   57.384  910.563   41.287   28.142   1.0195   30.148   0.6847 -2.006031 1.228146 
1 1 1   -7    9   28 f   18.605   0.5702  348.778   20.059  342.010   34.368  352.275   24.703   18.458   0.9310   18.751   0.6587 -0.2927246 1.140440 
1 1 1   -7    9   29 o   4.7149   1.0376   23.046   11.138   11.404   19.078   29.066   13.719   4.1650   1.6107   5.2648   1.3086 -1.099835 2.075268 
1 1 1   -7    9   30 f   19.613   0.5699  385.066   21.269  389.905   36.249  382.525   26.265   19.695   0.9203   19.531   0.6724 0.1639309 1.139718 
1 1 1   -7    9   31 o   18.592   0.5798  352.799   20.210  330.807   34.785  364.004   24.830   18.132   0.9592   19.052   0.6517 -0.9196892 1.159642 
1 1 1   -7    9   32 o   23.852   0.5844  575.103   26.375  560.475   45.034  582.740   32.539   23.601   0.9541   24.103   0.6750 -0.5012417 1.168704 
1 1 1   -7    9   33 o   29.172   0.6096  856.242   33.739  856.049   57.667  856.342   41.602   29.141   0.9894   29.202   0.7123 -0.6135368E-01 1.219173 
1 1 1   -7    9   34 o   20.727   0.5731  431.852   22.689  431.564   38.232  432.009   28.189   20.706   0.9232   20.748   0.6793 -0.4191971E-01 1.146226 
1 1 1   -7    9   35 o   5.5253   0.9299   32.751   10.393   21.147   14.950   43.605   14.458   4.5840   1.4532   6.4667   1.1605 -1.882689 1.859710 
1 1 1   -7    9   36 o   12.923   0.5370  168.036   13.876  171.861   19.578  164.174   19.670   13.072   0.7489   12.774   0.7699 0.2977896 1.074054 
1 1 1   -7    9   37 o   13.863   0.5341  193.354   14.805  195.702   21.141  191.093   20.741   13.945   0.7580   13.781   0.7525 0.1645803 1.068100 
1 1 1   -7    9   38 o   17.715   0.6447  318.161   20.858  313.384   38.125  320.202   24.917   17.585   1.0840   17.844   0.6982 -0.2597752 1.289426 
1 1 1   -7    9   39 o   27.467   0.6372  747.914   32.590  800.398   58.699  724.525   39.185   28.104   1.0443   26.829   0.7303 1.274637 1.274312 
1 1 1   -7    9   40 o   7.2115   1.0656   52.610   13.848   59.602   26.157   49.887   16.323   7.4229   1.7840   7.0000   1.1659 0.4229259 2.131235 
1 1 1   -7    9   41 o   18.519   0.5931  342.099   21.410  327.334   27.115  366.547   34.890   18.015   0.7526   19.023   0.9170 -1.008949 1.186298 
1 1 1   -7    9   42 o   7.6399   0.9636   62.545   13.761   66.524   17.448   55.994   22.384   8.0784   1.0799   7.2014   1.5961 0.8769784 1.927102 
1 1 1   -7    9   43 o   15.974   0.6247  255.326   19.322  245.130   24.231  273.130   32.019   15.568   0.7782   16.380   0.9774 -0.8117971 1.249392 
1 1 1   -7    9   44 o   22.412   0.7354  511.926   32.747  489.870   43.519  540.719   49.723   21.882   0.9944   22.941   1.0837 -1.059141 1.470796 
1 1 1   -7    9   45 o   15.259   0.6702  237.626   19.950  241.553   32.033  235.137   25.498   15.323   1.0452   15.194   0.8391 0.1291513 1.340381 
1 1 1   -7    9   46 o   18.196   0.7530  341.078   27.288  323.870   36.617  362.571   40.923   17.701   1.0343   18.692   1.0947 -0.9912720 1.506030 
1 1 1   -7    9   47 o   5.8340   1.1182   38.843   13.153   34.508   22.024   41.246   16.397   5.5546   1.7641   6.1135   1.3745 -0.5588560 2.236380 
1 1 1   -7    9   48 o   7.5757   0.9956   64.398   14.031   58.151   23.222   67.990   17.609   7.1046   1.6636   8.0468   1.0942 -0.9422131 1.991168 
1 1 1   -7    9   49 o   19.382   0.5952  401.344   20.333  364.505   38.306  415.795   23.992   18.565   1.0317   20.199   0.5939 -1.634529 1.190414 
1 1 1   -7    9   50 o   8.4990   0.8014   74.721   12.371   85.662   23.480   70.517   14.555   8.7935   1.3351   8.2045   0.8870 0.5889921 1.602862 
1 1 1   -7    9   51 o   2.5734   0.8733 -11.5641   10.469 -39.6503   26.286  -6.2689   11.414   2.8156   1.3796   2.3312   1.0710 0.4844079 1.746546 
1 1 1   -7    9   52 f   8.1691   1.0521   74.087   14.915   95.210   29.627   66.916   17.262   8.5644   1.7874   7.7738   1.1103 0.7906179 2.104167 
1 1 1   -7   10    1 f   33.095   0.5190  1097.37   34.350  1114.11   48.510  1080.53   48.647   33.349   0.7273   32.841   0.7406 0.5074883 1.038047 
1 1 1   -7   10    2 o   22.207   0.4485  493.874   19.913  479.717   28.109  508.139   28.215   21.887   0.6421   22.527   0.6263 -0.6398182 0.8969486 
1 1 1   -7   10    3 o   51.776   0.6650  2688.65   68.850  2625.14   97.023  2753.08   97.717   51.159   0.9483   52.393   0.9325 -1.234451 1.329962 
1 1 1   -7   10    4 o   53.256   0.6700  2844.95   71.344  2765.59  100.648  2925.08  101.145   52.507   0.9584   54.004   0.9365 -1.496559 1.339967 
1 1 1   -7   10    5 o   17.911   0.4082  321.081   14.619  316.327   20.445  326.053   20.911   17.776   0.5751   18.047   0.5793 -0.2710438 0.8163190 
1 1 1   -7   10    6 o   67.095   0.7935  4520.87  106.441  4376.82  150.023  4666.90  151.044   66.015   1.1363   68.175   1.1078 -2.159798 1.586909 
1 1 1   -7   10    7 o   14.420   0.3896  208.021   11.223  205.862   15.493  210.406   16.280   14.341   0.5402   14.498   0.5615 -0.1568928 0.7791116 
1 1 1   -7   10    8 o   7.0975   0.4386   49.985   6.1821   42.311   8.3577   59.256   9.1865   6.5010   0.6428   7.6940   0.5970 -1.193031 0.8772597 
1 1 1   -7   10    9 o   22.091   0.4101  488.478   18.105  490.022   25.120  486.810   26.119   22.128   0.5676   22.055   0.5921 0.7337570E-01 0.8202519 
1 1 1   -7   10   10 o   70.646   0.8215  5004.82  116.066  4987.66  163.510  5022.24  164.782   70.525   1.1592   70.768   1.1642 -0.2431793 1.642956 
1 1 1   -7   10   11 o   6.4992   0.4702   42.451   6.0838   44.777   8.3682   39.844   8.8605   6.6891   0.6255   6.3093   0.7022 0.3798561 0.9403775 
1 1 1   -7   10   12 o   55.642   0.6770  3101.21   75.335  3119.16  106.128  3082.97  106.955   55.805   0.9509   55.479   0.9639 0.3259621 1.353998 
1 1 1   -7   10   13 o   70.737   0.8231  5014.84  116.439  4966.06  164.378  5063.96  164.962   70.391   1.1676   71.082   1.1604 -0.6914597 1.646133 
1 1 1   -7   10   14 o   49.149   0.6197  2418.39   60.914  2401.01   86.016  2435.87   86.274   48.972   0.8782   49.326   0.8745 -0.3544960 1.239390 
1 1 1   -7   10   15 o   29.522   0.5741  880.599   31.777  848.641   55.121  896.507   38.889   29.112   0.9467   29.932   0.6496 -0.8201332 1.148144 
1 1 1   -7   10   16 o   9.6203   0.5495   97.162   9.8552   78.876   16.405  107.488   12.328   8.8757   0.9241   10.365   0.5947 -1.489282 1.098950 
1 1 1   -7   10   17 o   52.466   0.8044  2759.70   79.343  2751.70  138.101  2763.64   96.939   52.393   1.3179   52.539   0.9225 -0.1460152 1.608734 
1 1 1   -7   10   18 o   22.586   0.5176  499.724   22.186  544.442   38.667  477.777   27.088   23.321   0.8290   21.852   0.6198 1.469343 1.035106 
1 1 1   -7   10   19 o   47.140   0.7383  2218.30   66.057  2201.19   81.315  2251.53  113.276   46.887   0.8671   47.393   1.1951 -0.5058746 1.476530 
1 1 1   -7   10   20 o   49.339   0.7634  2428.70   71.543  2405.89   88.101  2472.87  122.594   49.015   0.8987   49.662   1.2343 -0.6467171 1.526802 
1 1 1   -7   10   21 o   19.651   0.5200  384.344   19.646  378.698   24.514  394.481   32.849   19.453   0.6301   19.849   0.8275 -0.3961086 1.040039 
1 1 1   -7   10   22 o   84.991   0.9743  7252.75  165.619  7298.45  234.453  7207.23  233.989   85.259   1.3749   84.723   1.3809 0.5359421 1.948678 
1 1 1   -7   10   23 o   42.625   0.5786  1819.48   49.320  1843.63   70.072  1795.77   69.429   42.905   0.8166   42.344   0.8198 0.5608063 1.157118 
1 1 1   -7   10   24 f   78.851   1.1248  6237.63  167.190  6198.18  204.451  6317.27  290.475   78.559   1.3012   79.143   1.8351 -0.5834503 2.249656 
1 1 1   -7   10   25 o   34.271   0.7478  1182.30   51.073  1254.41   70.834  1104.21   73.709   35.369   1.0014   33.173   1.1110 2.195564 1.495643 
1 1 1   -7   10   26 o   17.895   0.6790  321.362   24.218  321.625   32.931  321.052   35.739   17.906   0.9196   17.885   0.9992 0.2101707E-01 1.357911 
1 1 1   -7   10   27 o   28.612   0.5949  823.118   32.226  814.664   55.205  827.487   39.691   28.487   0.9690   28.738   0.6906 -0.2507267 1.189852 
1 1 1   -7   10   28 o   18.147   0.5847  339.869   19.823  302.706   33.847  359.272   24.456   17.358   0.9749   18.935   0.6458 -1.576939 1.169423 
1 1 1   -7   10   29 o   28.698   0.6024  837.028   32.664  795.748   55.573  858.816   40.374   28.130   0.9878   29.265   0.6898 -1.135412 1.204796 
1 1 1   -7   10   30 o   6.4250   0.9701   42.182   11.612   47.219   19.901   39.582   14.298   6.6914   1.5215   6.1586   1.2040 0.5327759 1.940234 
1 1 1   -7   10   31 f   21.624   0.4768  468.967   20.620  476.104   29.287  461.951   29.037   21.787   0.6721   21.461   0.6765 0.3267059 0.9536265 
1 1 1   -7   10   32 o   11.679   0.5464  136.996   12.762  138.391   18.097  135.617   18.000   11.738   0.7709   11.619   0.7746 0.1184778 1.092804 
1 1 1   -7   10   33 o   18.226   0.4869  333.600   17.709  363.576   25.289  304.757   24.806   19.033   0.6644   17.420   0.7120 1.612179 0.9738005 
1 1 1   -7   10   34 o   26.195   0.4934  688.924   25.848  687.132   36.725  690.682   36.387   26.160   0.7019   26.229   0.6936 -0.6871796E-01 0.9868314 
1 1 1   -7   10   35 o   22.269   0.4863  498.229   21.659  501.686   30.826  494.859   30.438   22.345   0.6898   22.193   0.6858 0.1519318 0.9726790 
1 1 1   -7   10   36 o   4.7094   0.9872   22.453   10.217   30.178   14.765   15.358   14.151   5.3396   1.3745   4.0792   1.4175 1.260404 1.974452 
1 1 1   -7   10   37 o   23.667   0.4975  563.224   23.540  582.972   33.425  543.791   33.157   24.080   0.6940   23.253   0.7129 0.8267002 0.9949741 
1 1 1   -7   10   38 o   13.942   0.6853  192.701   17.602  206.349   32.333  186.953   20.984   14.258   1.1338   13.626   0.7700 0.6323690 1.370552 
1 1 1   -7   10   39 o   29.850   0.6476  881.587   36.087  954.038   64.859  849.101   43.430   30.666   1.0575   29.034   0.7479 1.631523 1.295270 
1 1 1   -7   10   40 o   25.375   0.7291  654.425   36.744  643.465   55.031  663.241   49.357   25.160   1.0936   25.590   0.9644 -0.4299698 1.458117 
1 1 1   -7   10   41 o   20.132   0.6023  409.542   23.411  408.516   29.483  411.291   38.512   20.127   0.7324   20.137   0.9563 -0.9187698E-02 1.204523 
1 1 1   -7   10   42 o   9.6560   0.8006   97.737   14.777  104.913   18.794   86.116   23.916   10.167   0.9242   9.1447   1.3076 1.022697 1.601271 
1 1 1   -7   10   43 o   24.945   0.6241  642.763   29.540  596.533   49.400  668.494   36.856   24.168   1.0220   25.721   0.7164 -1.552855 1.248109 
1 1 1   -7   10   44 o   17.755   0.5846  323.635   18.533  313.391   34.968  327.636   21.855   17.490   0.9996   18.020   0.6064 -0.5294209 1.169181 
1 1 1   -7   10   45 o   15.477   0.7934  244.806   24.363  223.613   32.077  273.698   37.454   14.710   1.0903   16.244   1.1529 -1.533304 1.586789 
1 1 1   -7   10   46 o   15.107   0.6550  231.045   19.292  250.119   31.456  219.545   24.424   15.560   1.0108   14.653   0.8334 0.9066505 1.310073 
1 1 1   -7   10   47 o   21.964   0.6188  499.833   26.012  482.851   43.141  509.534   32.606   21.576   0.9997   22.353   0.7294 -0.7764816 1.237511 
1 1 1   -7   10   48 o   8.5114   0.8474   72.390   13.966   98.913   23.563   58.027   17.340   9.6288   1.2236   7.3939   1.1726 2.234897 1.694706 
1 1 1   -7   10   49 o   7.0803   0.9929   55.273   13.387   69.680   21.277   45.832   17.223   7.8333   1.4100   6.3274   1.3983 1.505897 1.985738 
1 1 1   -7   10   50 o   18.791   0.7671  374.968   28.624  341.786   37.826  419.428   43.785   17.861   1.0589   19.721   1.1101 -1.860020 1.534150 
1 1 1   -7   10   51 o   4.0177   1.2225   9.5590   17.690   7.8890   26.782   10.851   23.561   4.0351   1.7605   4.0004   1.6966 0.3470230E-01 2.444907 
1 1 1   -7   10   52 o   12.832   1.3398  191.633   34.386  191.633   34.386   0.0000   0.0000   12.832   1.3398  ?   ?       ?      ? 
1 1 1   -7   11    1 o   11.911   0.4378  142.127   10.424  139.229   14.903  144.903   14.586   11.792   0.6319   12.031   0.6062 -0.2384892 0.8756673 
1 1 1   -7   11    2 o   30.910   0.5008  957.156   30.944  925.321   43.746  989.039   43.778   30.394   0.7196   31.425   0.6966 -1.030663 1.001528 
1 1 1   -7   11    3 o   22.778   0.4455  519.440   20.295  515.113   28.567  523.849   28.837   22.682   0.6297   22.874   0.6303 -0.1915150 0.8910048 
1 1 1   -7   11    4 o   19.144   0.4214  366.819   16.125  349.434   22.640  384.717   22.972   18.683   0.6059   19.604   0.5859 -0.9212379 0.8428280 
1 1 1   -7   11    5 o   43.752   0.5848  1917.95   51.163  1929.55   71.944  1906.08   72.775   43.887   0.8197   43.617   0.8342 0.2691307 1.169523 
1 1 1   -7   11    6 o   67.522   0.8027  4573.70  108.392  4562.01  152.606  4585.60  153.982   67.435   1.1315   67.608   1.1388 -0.1727676 1.605348 
1 1 1   -7   11    7 o   44.451   0.5802  1979.07   51.572  1989.40   72.278  1968.36   73.608   44.570   0.8108   44.332   0.8302 0.2379532 1.160475 
1 1 1   -7   11    8 o   36.344   0.5103  1322.09   37.078  1315.65   51.709  1328.91   53.196   36.253   0.7132   36.434   0.7300 -0.1814346 1.020557 
1 1 1   -7   11    9 o   70.337   0.8224  4959.67  115.680  4944.39  162.748  4975.27  164.458   70.228   1.1587   70.446   1.1673 -0.2176895 1.644721 
1 1 1   -7   11   10 o   12.921   0.3905  167.760   10.041  176.569   13.777  157.780   14.665   13.285   0.5185   12.557   0.5839 0.7274876 0.7809275 
1 1 1   -7   11   11 o   38.110   0.5225  1454.12   39.811  1470.62   55.771  1436.97   56.845   38.331   0.7275   37.889   0.7502 0.4422340 1.044971 
1 1 1   -7   11   12 o   38.804   0.5295  1507.70   41.072  1537.80   57.632  1476.64   58.548   39.198   0.7351   38.409   0.7622 0.7886658 1.058916 
1 1 1   -7   11   13 o   85.012   0.9686  7250.10  164.602  7512.36  232.482  6986.47  233.084   86.559   1.3429   83.465   1.3963 3.093651 1.937289 
1 1 1   -7   11   14 f   49.122   0.6198  2415.68   60.893  2419.32   85.974  2412.02   86.260   49.159   0.8744   49.084   0.8787 0.7448578E-01 1.239655 
1 1 1   -7   11   15 o   11.967   0.5175  148.646   11.578  127.329   19.510  160.234   14.385   11.278   0.8649   12.655   0.5683 -1.377504 1.034951 
1 1 1   -7   11   16 o   33.606   0.6217  1147.07   38.988  1084.00   67.888  1178.11   47.625   32.900   1.0317   34.312   0.6940 -1.412346 1.243436 
1 1 1   -7   11   17 o   20.459   0.5288  427.274   20.152  395.477   35.012  443.028   24.644   19.875   0.8808   21.043   0.5856 -1.167925 1.057695 
1 1 1   -7   11   18 o   26.155   0.5415  684.919   27.067  685.297   33.650  684.225   45.559   26.169   0.6429   26.141   0.8714 0.2814865E-01 1.082925 
1 1 1   -7   11   19 o   59.601   0.8913  3593.19  100.099  3657.19  123.102  3468.28  171.972   60.420   1.0187   58.782   1.4628 1.637650 1.782566 
1 1 1   -7   11   20 o   40.442   0.6778  1652.29   51.890  1682.95   64.116  1594.07   88.340   41.002   0.7819   39.883   1.1075 1.118988 1.355685 
1 1 1   -7   11   21 o   23.975   0.6253  574.978   29.964  597.729   43.369  554.197   41.448   24.428   0.8877   23.522   0.8810 0.9060822 1.250676 
1 1 1   -7   11   22 o   29.746   0.5770  871.809   32.617  931.572   56.452  841.863   39.961   30.493   0.9257   29.000   0.6890 1.493095 1.153944 
1 1 1   -7   11   23 o   35.100   0.6382  1244.01   42.228  1205.77   72.571  1263.59   51.924   34.677   1.0464   35.523   0.7308 -0.8465538 1.276343 
1 1 1   -7   11   24 o   18.008   0.6670  323.254   23.958  297.892   32.519  353.359   35.431   17.239   0.9432   18.776   0.9435 -1.536478 1.334083 
1 1 1   -7   11   25 o   27.115   0.6833  737.070   36.988  729.556   50.690  745.625   54.093   26.969   0.9398   27.260   0.9922 -0.2906513 1.366581 
1 1 1   -7   11   26 o   35.351   0.7575  1257.68   53.451  1302.34   74.152  1209.38   77.117   36.012   1.0295   34.691   1.1115 1.321163 1.515060 
1 1 1   -7   11   27 o   19.510   0.5605  380.806   20.748  384.709   35.566  378.792   25.546   19.577   0.9084   19.443   0.6569 0.1337357 1.121014 
1 1 1   -7   11   28 o   30.809   0.6132  956.812   35.727  941.473   61.236  964.729   43.990   30.600   1.0006   31.017   0.7091 -0.4176769 1.226395 
1 1 1   -7   11   29 o   23.320   0.5698  544.010   25.236  552.369   43.213  539.685   31.087   23.441   0.9217   23.199   0.6700 0.2420673 1.139538 
1 1 1   -7   11   30 o   38.788   0.5610  1510.88   43.517  1514.80   61.807  1507.01   61.281   38.838   0.7957   38.739   0.7910 0.9905243E-01 1.121944 
1 1 1   -7   11   31 o   17.106   0.4774  293.426   16.324  307.911   23.311  279.487   22.866   17.521   0.6652   16.691   0.6850 0.8298092 0.9548475 
1 1 1   -7   11   32 o   7.5710   0.7193   57.933   10.774   69.261   15.515   47.382   14.973   8.2924   0.9355   6.8497   1.0930 1.442645 1.438686 
1 1 1   -7   11   33 o   12.415   0.5322  154.725   13.210  158.675   18.919  150.968   18.453   12.569   0.7526   12.260   0.7526 0.3090477 1.064310 
1 1 1   -7   11   34 o   28.399   0.5050  810.450   28.683  811.415   40.804  809.507   40.329   28.415   0.7180   28.383   0.7104 0.3194046E-01 1.010084 
1 1 1   -7   11   35 o   9.5350   0.6367   91.822   12.123   87.904   17.386   95.528   16.913   9.3340   0.9313   9.7360   0.8686 -0.4019985 1.273498 
1 1 1   -7   11   36 o   38.541   0.5719  1496.06   44.085  1503.97   62.549  1488.26   62.144   38.642   0.8093   38.440   0.8083 0.2020416 1.143850 
1 1 1   -7   11   37 o   12.253   0.7547  161.559   16.181  131.711   30.018  173.784   19.211   11.364   1.3208   13.143   0.7309 -1.778694 1.509496 
1 1 1   -7   11   38 o   13.089   0.6783  160.775   16.594  208.924   30.721  140.939   19.718   14.355   1.0700   11.822   0.8339 2.533090 1.356607 
1 1 1   -7   11   39 o   11.099   0.7781  117.971   15.821  143.345   30.112  108.295   18.594   11.846   1.2709   10.351   0.8982 1.495139 1.556282 
1 1 1   -7   11   40 o   5.6054   0.9933   34.279   12.861   53.475   16.889   7.7806   19.843   7.2395   1.1665   3.9714   1.6080 3.268028 1.986556 
1 1 1   -7   11   41 o   8.4894   0.9758   75.631   16.017   88.650   22.847   63.050   22.460   9.3024   1.2280   7.6764   1.5167 1.625947 1.951501 
1 1 1   -7   11   42 o   14.398   0.7332  210.994   21.083  226.925   30.461  196.345   29.210   14.923   1.0206   13.873   1.0528 1.050114 1.466325 
1 1 1   -7   11   43 o   20.561   0.5826  432.622   21.111  421.765   40.740  436.607   24.684   20.309   1.0030   20.813   0.5930 -0.5039005 1.165170 
1 1 1   -7   11   44 o   4.8662   1.1628   23.654   13.013   26.663   21.876   22.007   16.188   5.1158   1.7633   4.6166   1.5164 0.4992189 2.325598 
1 1 1   -7   11   45 o   4.4315   1.1492   16.968   13.140   24.865   21.115   11.976   16.787   4.9421   1.7306   3.9208   1.5124 1.021294 2.298349 
1 1 1   -7   11   46 o   8.0315   0.9448   67.016   14.634   81.386   23.573   58.005   18.666   8.7565   1.3460   7.3066   1.3262 1.449909 1.889595 
1 1 1   -7   11   47 o   15.452   0.8001  250.232   24.457  246.483   32.225  255.324   37.560   15.368   1.0484   15.535   1.2089 -0.1667175 1.600162 
1 1 1   -7   11   48 o   8.9375   1.0468   87.775   18.170   75.615   23.961  104.232   27.874   8.1461   1.5268   9.7289   1.4325 -1.582743 2.093643 
1 1 1   -7   11   49 o   12.936   0.8668  181.964   22.032  181.952   28.697  181.982   34.382   13.036   1.1007   12.835   1.3394 0.2009373 1.733584 
1 1 1   -7   11   50 o   3.2757   1.0734 -14.2678   17.107  -0.0002   24.265 -28.3689   24.123   3.6662   1.6340   2.8853   1.3923 0.7808766 2.146763 
1 1 1   -7   11   51 o   7.6602   1.1216   71.469   14.802   71.027   29.409   71.619   17.130   7.2134   1.9789   8.1070   1.0565 -0.8935699 2.243260 
1 1 1   -7   12    1 o   38.383   0.5635  1475.62   43.238  1526.44   61.250  1425.15   61.045   39.043   0.7844   37.724   0.8091 1.319374 1.126906 
1 1 1   -7   12    2 o   25.256   0.4647  638.476   23.475  636.990   33.222  639.959   33.176   25.227   0.6585   25.285   0.6560 -0.5881119E-01 0.9294919 
1 1 1   -7   12    3 o   24.616   0.4597  607.477   22.583  651.180   31.872  563.414   32.003   25.507   0.6248   23.725   0.6745 1.782768 0.9193592 
1 1 1   -7   12    4 o   23.176   0.4399  537.571   20.389  536.788   28.648  538.375   29.026   23.159   0.6185   23.193   0.6257 -0.3398895E-01 0.8798125 
1 1 1   -7   12    5 f   80.370   0.9373  6481.80  150.665  6486.94  212.473  6476.61  213.677   80.403   1.3213   80.337   1.3299 0.6582642E-01 1.874682 
1 1 1   -7   12    6 o   37.203   0.5317  1385.02   39.556  1359.75   55.288  1411.52   56.617   36.855   0.7501   37.550   0.7539 -0.6948471 1.063456 
1 1 1   -7   12    7 o   40.788   0.5529  1666.38   45.074  1697.16   63.032  1634.16   64.479   41.175   0.7654   40.402   0.7980 0.7732964 1.105734 
1 1 1   -7   12    8 o   88.688   1.0075  7893.19  178.704  7858.40  251.635  7928.59  253.829   88.491   1.4218   88.884   1.4279 -0.3929825 2.015024 
1 1 1   -7   12    9 o   7.0442   0.4654   50.557   6.4255   55.701   8.5725   43.961   9.7069   7.4612   0.5745   6.6273   0.7323 0.8339653 0.9307789 
1 1 1   -7   12   10 o   38.697   0.5290  1500.31   40.898  1542.78   57.089  1455.53   58.617   39.262   0.7270   38.133   0.7686 1.128159 1.057971 
1 1 1   -7   12   11 o   56.198   0.6816  3162.12   76.600  3090.85  107.647  3235.22  109.022   55.556   0.9688   56.840   0.9590 -1.283489 1.363208 
1 1 1   -7   12   12 o   52.699   0.6508  2780.42   68.588  2755.33   96.420  2806.12   97.586   52.459   0.9190   52.940   0.9217 -0.4811363 1.301555 
1 1 1   -7   12   13 o   30.774   0.4696  948.314   28.882  980.119   40.605  915.747   41.089   31.297   0.6487   30.251   0.6791 1.046108 0.9391668 
1 1 1   -7   12   14 o   70.941   1.0064  5012.20  135.022  5154.01  233.988  4941.41  165.324   71.656   1.6327   70.226   1.1771 1.429749 2.012787 
1 1 1   -7   12   15 o   67.830   0.9759  4594.02  124.928  4671.36  216.844  4555.60  152.842   68.226   1.5892   67.434   1.1333 0.7916412 1.951866 
1 1 1   -7   12   16 o   15.997   0.5124  255.591   15.272  257.538   27.121  254.687   18.480   16.039   0.8455   15.955   0.5791 0.8427620E-01 1.024810 
1 1 1   -7   12   17 o   26.572   0.6356  706.564   33.779   0.0000   0.0000  706.564   33.779  ?   ?    26.572   0.6356      ?      ? 
1 1 1   -7   12   18 o   53.370   0.9319  2856.97   99.471  2860.26  141.134  2853.71  140.216   53.400   1.3215   53.340   1.3144 0.6027222E-01 1.863829 
1 1 1   -7   12   19 o   35.679   0.7224  1275.43   51.446  1383.36   73.475  1171.64   72.056   37.161   0.9886   34.196   1.0536 2.965816 1.444765 
1 1 1   -7   12   20 o   74.892   1.2299  5644.26  184.204  5733.12  260.877  5555.90  260.132   75.483   1.7280   74.301   1.7505 1.181831 2.459774 
1 1 1   -7   12   21 o   3.4202   0.9620   6.1796   8.9390   6.3152   17.408   6.1311   10.417   3.7543   1.5110   3.0861   1.1911 0.6681361 1.924046 
1 1 1   -7   12   22 f   27.066   0.5721  737.645   29.119  722.197   50.420  745.375   35.668   26.845   0.9391   27.287   0.6536 -0.4426003 1.144152 
1 1 1   -7   12   23 o   16.768   0.5861  293.806   18.006  249.978   31.441  315.194   21.964   15.790   0.9956   17.745   0.6189 -1.954466 1.172252 
1 1 1   -7   12   24 o   32.216   0.6232  1026.78   37.731  1001.53   45.799  1080.14   66.566   31.620   0.7242   32.811   1.0144 -1.190840 1.246377 
1 1 1   -7   12   25 o   49.513   0.7855  2440.13   73.388  2394.46   89.567  2533.42  128.018   48.853   0.9167   50.173   1.2758 -1.320438 1.570951 
1 1 1   -7   12   26 o   44.770   0.7477  2019.53   62.734  2029.68   76.499  1998.70  109.624   44.981   0.8503   44.559   1.2301 0.4213982 1.495398 
1 1 1   -7   12   27 f   3.0858   0.9585  -2.6590   10.725   0.7348   12.696 -11.1142   20.040   2.9603   1.2499   3.2113   1.4535 -0.2509925 1.916980 
1 1 1   -7   12   28 o   18.020   0.5567  326.421   19.111  324.258   32.339  327.581   23.691   17.964   0.9001   18.076   0.6553 -0.1122398 1.113390 
1 1 1   -7   12   29 o   12.016   0.6261  142.792   14.388  153.114   24.578  137.410   17.747   12.333   0.9964   11.700   0.7585 0.6333160 1.252254 
1 1 1   -7   12   30 o   26.947   0.5831  725.214   29.833  742.687   51.220  716.243   36.702   27.173   0.9425   26.721   0.6868 0.4516468 1.166142 
1 1 1   -7   12   31 o   14.843   0.5687  217.257   16.512  202.820   20.965  240.840   26.796   14.212   0.7376   15.474   0.8658 -1.262583 1.137419 
1 1 1   -7   12   32 o   30.050   0.6037  902.987   34.805  889.384   43.322  927.750   58.454   29.758   0.7279   30.343   0.9632 -0.5855808 1.207330 
1 1 1   -7   12   33 o   12.718   0.5246  162.821   13.313  156.652   19.272  168.451   18.412   12.485   0.7718   12.951   0.7108 -0.4665642 1.049271 
1 1 1   -7   12   34 o   21.778   0.4849  476.500   21.121  480.307   30.049  472.782   29.693   21.864   0.6872   21.692   0.6844 0.1715279 0.9698660 
1 1 1   -7   12   35 o   24.290   0.4928  593.030   23.941  600.362   34.042  585.854   33.676   24.438   0.6965   24.141   0.6975 0.2972603 0.9856774 
1 1 1   -7   12   36 f   28.088   0.5082  793.425   28.543  795.398   40.757  791.526   39.985   28.121   0.7247   28.055   0.7126 0.6583977E-01 1.016371 
1 1 1   -7   12   37 o   4.4484   1.0425   7.1236   11.528   41.038   21.668  -6.2647   13.614   6.2019   1.6974   2.6948   1.2109 3.507095 2.085045 
1 1 1   -7   12   38 o   7.0276   1.0806   59.899   13.836   32.274   26.142   70.649   16.307   5.7012   1.9282   8.3540   0.9760 -2.652836 2.161175 
1 1 1   -7   12   39 o   5.3780   1.0224   33.944   13.178  -4.6898   25.620   47.842   15.367   3.8979   1.7107   6.8582   1.1203 -2.960310 2.044861 
1 1 1   -7   12   40 o   17.392   0.6961  307.639   24.166  289.206   34.472  325.453   33.888   16.869   1.0217   17.916   0.9458 -1.046522 1.392269 
1 1 1   -7   12   41 o   32.355   0.7455  1067.02   48.236  1051.15   68.466  1082.66   67.969   32.109   1.0661   32.601   1.0424 -0.4914436 1.491088 
1 1 1   -7   12   42 f   4.0057   1.0717   9.1363   10.680   22.934   21.092   4.3788   12.385   4.8944   1.7284   3.1169   1.2674 1.777521 2.143310 
1 1 1   -7   12   43 o   13.726   0.6485  189.858   17.154  200.975   28.680  183.666   21.404   14.002   1.0242   13.451   0.7957 0.5509672 1.296929 
1 1 1   -7   12   44 o   14.831   0.7885  222.799   23.101  199.480   29.935  257.130   36.322   13.907   1.0762   15.754   1.1528 -1.846976 1.577072 
1 1 1   -7   12   45 o   8.5418   1.1114   78.152   17.912   69.055   22.703   93.149   29.150   7.9302   1.4860   9.1535   1.6531 -1.223305 2.222875 
1 1 1   -7   12   46 o   10.511   0.9595  120.765   19.552  137.596   26.084   99.181   29.539   11.466   1.1375   9.5562   1.5455 1.909662 1.918991 
1 1 1   -7   12   47 o   17.102   0.7870  309.505   26.536  319.073   35.107  296.752   40.530   17.492   1.0035   16.712   1.2126 0.7800331 1.573985 
1 1 1   -7   12   48 o   8.1415   0.8912   73.446   13.540   70.038   22.126   75.486   17.120   7.8296   1.4668   8.4533   1.0126 -0.6236863 1.782414 
1 1 1   -7   12   49 o   5.0038   1.0808   30.320   12.871   13.064   20.942   40.794   16.316   4.0656   1.6499   5.9420   1.3965 -1.876426 2.161615 
1 1 1   -7   12   50 o   11.404   0.8514  152.471   14.827  128.026   32.577  158.858   16.651   10.409   1.5648   12.398   0.6715 -1.989045 1.702830 
1 1 1   -7   12   51 o   15.658   0.6493  242.103   17.236  305.935   37.122  224.561   19.461   16.610   1.1175   14.707   0.6616 1.902409 1.298653 
1 1 1   -7   13    1 f   22.855   0.4556  522.627   20.805  554.451   29.693  491.935   29.161   23.538   0.6307   22.171   0.6576 1.367393 0.9112110 
1 1 1   -7   13    2 o   50.763   0.6568  2580.85   66.683  2577.09   94.273  2584.63   94.335   50.726   0.9292   50.801   0.9285 -0.7421494E-01 1.313602 
1 1 1   -7   13    3 o   23.128   0.4478  535.596   20.696  561.265   29.257  509.887   29.279   23.683   0.6177   22.572   0.6486 1.110762 0.8956336 
1 1 1   -7   13    4 o   85.003   0.9827  7251.46  167.018  7404.03  235.596  7097.32  236.805   85.906   1.3712   84.100   1.4079 1.805565 1.965304 
1 1 1   -7   13    5 o   14.869   0.4078  221.527   12.107  228.858   16.839  213.683   17.419   15.124   0.5567   14.613   0.5960 0.5106020 0.8155479 
1 1 1   -7   13    6 o   24.642   0.4423  607.640   21.784  607.910   30.231  607.348   31.418   24.648   0.6133   24.636   0.6376 0.1204109E-01 0.8846856 
1 1 1   -7   13    7 o   16.525   0.4036  274.238   13.277  286.485   18.194  260.285   19.420   16.922   0.5376   16.129   0.6020 0.7932911 0.8071128 
1 1 1   -7   13    8 o   7.1552   0.4536   50.503   6.4449   44.672   8.5353   58.237   9.8301   6.6816   0.6387   7.6289   0.6443 -0.9472742 0.9072134 
1 1 1   -7   13    9 o   15.988   0.3957  255.210   12.619  248.751   17.150  262.836   18.634   15.768   0.5438   16.208   0.5748 -0.4398565 0.7913168 
1 1 1   -7   13   10 o   84.887   0.9676  7226.03  164.268  7269.42  231.288  7181.87  233.345   85.146   1.3582   84.628   1.3786 0.5177460 1.935288 
1 1 1   -7   13   11 o   13.249   0.4051  176.301   10.681  183.607   14.580  167.838   15.692   13.547   0.5381   12.952   0.6058 0.5955553 0.8102835 
1 1 1   -7   13   12 o   79.204   1.1048  6246.87  165.944  6447.66  286.182  6145.16  203.682   80.113   1.7861   78.295   1.3007 1.817482 2.209547 
1 1 1   -7   13   13 o   67.298   0.9614  4513.16  122.622  4626.50  211.417  4455.71  150.526   67.903   1.5568   66.692   1.1285 1.211639 1.922769 
1 1 1   -7   13   14 o   65.947   1.1054  4356.85  145.789   0.0000   0.0000  4356.85  145.789  ?   ?    65.947   1.1054      ?      ? 
1 1 1   -7   13   15 o   10.900   0.6055  118.887   13.200   0.0000   0.0000  118.887   13.200  ?   ?    10.900   0.6055      ?      ? 
1 1 1   -7   13   16 o   68.051   1.1369  4641.34  154.730   0.0000   0.0000  4641.34  154.730  ?   ?    68.051   1.1369      ?      ? 
1 1 1   -7   13   17 o   56.182   0.9685  3166.67  108.815  3224.54  154.277  3109.38  153.503   56.694   1.3606   55.670   1.3787 1.023964 1.937000 
1 1 1   -7   13   18 o   61.607   1.0421  3810.20  128.404  3826.45  181.996  3794.10  181.188   61.737   1.4740   61.476   1.4736 0.2614365 2.084267 
1 1 1   -7   13   19 o   62.623   0.9148  3934.49  108.470  3932.48  133.427  3938.40  186.267   62.635   1.0651   62.611   1.4875 0.2381897E-01 1.829518 
1 1 1   -7   13   20 o   84.628   1.1817  7191.75  189.194  7161.98  232.336  7250.33  325.953   84.452   1.3756   84.804   1.9218 -0.3514023 2.363368 
1 1 1   -7   13   21 o   63.252   0.7619  4012.19   96.379  4032.92  136.605  3991.64  135.998   63.415   1.0771   63.089   1.0778 0.3255081 1.523736 
1 1 1   -7   13   22 o   54.865   0.6842  3018.16   75.056  2949.74  106.391  3085.96  105.901   54.244   0.9807   55.486   0.9543 -1.242081 1.368353 
1 1 1   -7   13   23 o   44.141   0.5921  1953.44   52.249  1898.65   74.153  2007.47   73.633   43.524   0.8519   44.757   0.8226 -1.233231 1.184191 
1 1 1   -7   13   24 o   20.425   0.4566  418.003   18.645  411.420   26.645  424.318   26.099   20.266   0.6574   20.583   0.6340 -0.3164158 0.9132847 
1 1 1   -7   13   25 o   32.661   0.6372  1068.71   38.963  1065.48   47.363  1075.46   68.528   32.605   0.7263   32.718   1.0473 -0.1125221 1.274485 
1 1 1   -7   13   26 o   32.863   0.6446  1082.22   39.653  1078.09   48.189  1090.88   69.783   32.790   0.7348   32.936   1.0594 -0.1460762 1.289269 
1 1 1   -7   13   27 o   9.0802   0.8801   91.902   13.345  101.615   15.896   68.717   24.560   10.062   0.7899   8.0981   1.5731 1.964074 1.760252 
1 1 1   -7   13   28 o   10.871   0.6536  119.624   13.313  116.536   23.178  121.144   16.263   10.755   1.0776   10.987   0.7401 -0.2323523 1.307272 
1 1 1   -7   13   29 o   14.577   0.5853  212.113   16.214  217.742   27.802  209.211   19.959   14.713   0.9448   14.441   0.6910 0.2714434 1.170549 
1 1 1   -7   13   30 o   3.0807   0.9336  -0.0202   9.9713  -6.0353   17.366   2.9383   12.179   3.1287   1.3891   3.0327   1.2476 0.9599924E-01 1.867163 
1 1 1   -7   13   31 o   37.658   0.5558  1425.86   41.853  1401.66   59.507  1449.55   58.877   37.339   0.7968   37.977   0.7752 -0.6380501 1.111685 
1 1 1   -7   13   32 o   24.114   0.4830  584.045   23.275  565.430   33.184  602.072   32.655   23.734   0.6991   24.495   0.6666 -0.7611694 0.9659507 
1 1 1   -7   13   33 o   39.910   0.5755  1603.88   45.922  1568.59   65.256  1638.49   64.637   39.471   0.8266   40.349   0.8010 -0.8781929 1.151017 
1 1 1   -7   13   34 o   20.899   0.4843  438.800   20.239  445.862   28.915  432.018   28.338   21.064   0.6864   20.734   0.6834 0.3291550 0.9685557 
1 1 1   -7   13   35 o   13.807   0.5307  192.733   14.581  175.081   20.957  209.294   20.299   13.186   0.7947   14.428   0.7035 -1.241695 1.061324 
1 1 1   -7   13   36 o   9.8585   0.6405   99.177   12.478   83.995   17.981  113.280   17.330   9.1142   0.9864   10.603   0.8172 -1.488602 1.280984 
1 1 1   -7   13   37 o   40.901   0.7408  1692.43   56.367  1702.75  100.196  1687.66   68.179   40.893   1.2251   40.909   0.8333 -0.1585007E-01 1.481649 
1 1 1   -7   13   38 o   16.639   0.6839  290.805   20.421  255.639   37.228  305.940   24.424   15.844   1.1748   17.434   0.7004 -1.590231 1.367776 
1 1 1   -7   13   39 f   7.0323   1.0858   53.872   15.250   35.739   22.318   69.751   20.885   5.8112   1.7649   8.2534   1.2652 -2.442275 2.171588 
1 1 1   -7   13   40 o   9.9284   1.1988  100.867   23.805  100.867   23.805   0.0000   0.0000   9.9284   1.1988  ?   ?       ?      ? 
1 1 1   -7   13   41 o   4.7834   1.7374   20.693   21.477   20.693   21.477   0.0000   0.0000   4.7834   1.7374  ?   ?       ?      ? 
1 1 1   -7   13   42 o   4.5436   1.2053   16.574   15.685   27.002   19.711  -1.4272   25.898   5.1007   1.6732   3.9865   1.7354 1.114194 2.410639 
1 1 1   -7   13   43 o   14.664   0.8081  220.851   23.496  212.669   31.023  231.860   35.984   14.373   1.0792   14.955   1.2030 -0.5826120 1.616188 
1 1 1   -7   13   44 f   3.4728   1.1013  -6.5259   15.639  -3.2393   20.062 -11.6174   24.970   3.4163   1.5061   3.5293   1.6072 -0.1129708 2.202597 
1 1 1   -7   13   45 o   9.8292   0.7869  100.292   14.680  101.576   25.066   99.622   18.111   9.8153   1.2769   9.8432   0.9200 -0.2789402E-01 1.573777 
1 1 1   -7   13   46 o   21.996   0.6391  507.551   26.951  466.360   43.856  532.547   34.164   21.160   1.0363   22.831   0.7482 -1.670763 1.278135 
1 1 1   -7   13   47 o   12.062   0.7101  153.749   16.697  145.448   26.285  159.363   21.618   11.719   1.1215   12.405   0.8714 -0.6855707 1.420208 
1 1 1   -7   13   48 o   11.039   0.7464  131.128   15.650  124.340   26.136  134.923   19.540   10.702   1.2211   11.377   0.8588 -0.6753626 1.492845 
1 1 1   -7   13   49 o   15.363   0.7082  254.249   19.945  243.824   35.666  258.991   24.058   14.931   1.1944   15.795   0.7616 -0.8641195 1.416492 
1 1 1   -7   13   50 o   12.445   0.7890  165.256   17.745  181.002   33.510  159.120   20.919   12.617   1.3280   12.273   0.8523 0.3441715 1.577949 
1 1 1   -7   13   51 o   4.7400   1.1656   26.231   11.563   30.826   27.537   25.247   12.741   4.8909   1.9226   4.5891   1.3184 0.3017650 2.331215 
1 1 1   -7   14    1 o   8.3515   0.4777   69.907   7.8462   87.532   11.405   54.067   10.812   9.3531   0.6097   7.3499   0.7355 2.003232 0.9553238 
1 1 1   -7   14    2 o   34.139   0.5206  1167.00   35.511  1231.45   50.359  1103.25   50.083   35.078   0.7178   33.200   0.7542 1.877396 1.041229 
1 1 1   -7   14    3 o   27.087   0.4752  734.198   25.745  731.709   36.392  736.691   36.426   27.041   0.6729   27.133   0.6713 -0.9193993E-01 0.9504778 
1 1 1   -7   14    4 o   35.587   0.5262  1268.33   37.425  1308.88   52.618  1226.82   53.242   36.164   0.7275   35.011   0.7604 1.153351 1.052332 
1 1 1   -7   14    5 o   44.686   0.5912  2001.30   52.775  2086.60   74.015  1913.08   75.271   45.657   0.8106   43.715   0.8609 1.942383 1.182461 
1 1 1   -7   14    6 o   42.522   0.5749  1811.19   48.854  1854.20   68.267  1766.03   69.944   43.041   0.7931   42.003   0.8326 1.037777 1.149860 
1 1 1   -7   14    7 o   8.7271   0.4404   76.114   7.6598   75.134   10.380   77.285   11.350   8.6657   0.5989   8.7885   0.6457 -0.1228189 0.8807127 
1 1 1   -7   14    8 o   17.600   0.5114  318.072   17.013  283.957   28.413  337.140   21.242   16.842   0.8435   18.357   0.5786 -1.514669 1.022881 
1 1 1   -7   14    9 o   53.036   0.8012  2806.66   80.789  2854.74  138.120  2781.65   99.604   53.364   1.2941   52.707   0.9449 0.6573830 1.602370 
1 1 1   -7   14   10 o   47.051   0.7307  2189.94   65.650  2307.77  112.136  2128.49   80.979   47.992   1.1683   46.110   0.8781 1.882256 1.461481 
1 1 1   -7   14   11 o   20.036   0.5010  397.361   19.282  417.196   32.468  386.554   23.965   20.416   0.7951   19.656   0.6096 0.7604771 1.001945 
1 1 1   -7   14   12 o   82.336   1.1467  6774.82  178.816  6899.60  308.228  6711.52  219.537   82.856   1.8600   81.817   1.3416 1.038818 2.293404 
1 1 1   -7   14   13 o   15.548   0.5763  241.857   17.921   0.0000   0.0000  241.857   17.921  ?   ?    15.548   0.5763      ?      ? 
1 1 1   -7   14   14 o   19.273   0.5881  371.675   22.667   0.0000   0.0000  371.675   22.667  ?   ?    19.273   0.5881      ?      ? 
1 1 1   -7   14   15 o   49.410   0.7662  2432.47   71.401  2487.88  124.259  2405.16   87.242   49.811   1.2473   49.008   0.8901 0.8024864 1.532320 
1 1 1   -7   14   16 o   18.144   0.5168  326.129   17.514  338.849   31.187  320.269   21.168   18.396   0.8476   17.891   0.5916 0.5057926 1.033661 
1 1 1   -7   14   17 o   47.168   0.7446  2244.79   66.367  2277.08   81.775  2182.48  113.596   47.685   0.8574   46.651   1.2175 1.034180 1.489135 
1 1 1   -7   14   18 o   31.032   0.5794  962.243   34.403  957.103   42.765  971.671   57.916   30.921   0.6915   31.143   0.9299 -0.2215195 1.158805 
1 1 1   -7   14   19 o   37.810   0.6563  1449.75   47.008  1488.85   58.265  1376.84   79.564   38.561   0.7555   37.058   1.0735 1.502892 1.312698 
1 1 1   -7   14   20 o   45.164   0.5972  2043.35   53.922  2123.95   76.640  1964.35   75.879   46.047   0.8322   44.281   0.8568 1.766071 1.194428 
1 1 1   -7   14   21 o   44.673   0.5933  1999.24   52.987  2083.49   75.370  1916.91   74.507   45.605   0.8263   43.741   0.8517 1.863575 1.186674 
1 1 1   -7   14   22 o   23.026   0.4570  531.198   21.031  513.932   29.904  548.096   29.584   22.655   0.6600   23.397   0.6322 -0.7421875 0.9139536 
1 1 1   -7   14   23 o   38.716   0.5491  1502.81   42.505  1478.91   60.425  1526.22   59.803   38.410   0.7866   39.022   0.7663 -0.6120033 1.098111 
1 1 1   -7   14   24 o   36.052   0.5335  1303.42   38.446  1267.38   54.619  1338.82   54.126   35.556   0.7681   36.547   0.7405 -0.9915962 1.066902 
1 1 1   -7   14   25 o   15.679   0.6018  243.671   17.471  238.818   20.951  254.754   31.659   15.436   0.6786   15.922   0.9942 -0.4860735 1.203694 
1 1 1   -7   14   26 f   30.676   0.6255  942.588   35.911  937.753   43.627  952.747   63.245   30.578   0.7134   30.774   1.0276 -0.1954861 1.250918 
1 1 1   -7   14   27 o   16.039   0.6147  261.494   18.090  266.229   21.747  250.856   32.596   16.293   0.6674   15.785   1.0325 0.5085793 1.229406 
1 1 1   -7   14   28 o   10.925   0.6588  123.551   13.321  110.416   23.164  130.042   16.284   10.465   1.1067   11.384   0.7152 -0.9189701 1.317674 
1 1 1   -7   14   29 o   42.334   0.7168  1815.78   57.240  1772.23   98.369  1838.06   70.382   41.897   1.1739   42.772   0.8228 -0.8748627 1.433558 
1 1 1   -7   14   30 o   13.289   0.6148  179.827   15.332  171.479   26.456  184.049   18.813   13.039   1.0145   13.539   0.6948 -0.4999523 1.229558 
1 1 1   -7   14   31 o   18.338   0.4761  337.263   17.454  344.990   25.069  329.993   24.315   18.541   0.6760   18.134   0.6704 0.4069290 0.9521060 
1 1 1   -7   14   32 o   39.509   0.5738  1571.31   45.323  1529.41   64.421  1612.37   63.776   38.983   0.8263   40.035   0.7965 -1.052296 1.147673 
1 1 1   -7   14   33 o   17.399   0.4864  304.031   16.922  311.438   24.277  297.031   23.600   17.605   0.6895   17.193   0.6863 0.4116249 0.9728639 
1 1 1   -7   14   34 o   28.274   0.5058  803.844   28.598  805.997   40.828  801.771   40.070   28.310   0.7211   28.238   0.7095 0.7177162E-01 1.011613 
1 1 1   -7   14   35 o   7.6723   0.7262   59.662   11.111   58.090   16.219   61.053   15.253   7.5729   1.0709   7.7716   0.9813 -0.1986504 1.452484 
1 1 1   -7   14   36 o   17.223   0.6210  282.741   19.929  345.251   36.798  256.796   23.707   18.474   0.9960   15.973   0.7421 2.500326 1.242021 
1 1 1   -7   14   37 o   10.348   0.9511  109.286   19.628   98.451   27.027  121.378   28.552   9.8009   1.3788   10.895   1.3103 -1.094406 1.902103 
1 1 1   -7   14   38 f   6.4805   1.8981   45.065   26.180   0.0000   0.0000   45.065   26.180  ?   ?    6.4805   1.8981      ?      ? 
1 1 1   -7   14   39 o   7.8405   1.5272   65.690   23.086   65.690   23.086   0.0000   0.0000   7.8405   1.5272  ?   ?       ?      ? 
1 1 1   -7   14   40 o   7.3025   1.6302   57.778   23.206   57.778   23.206   0.0000   0.0000   7.3025   1.6302  ?   ?       ?      ? 
1 1 1   -7   14   41 o   14.696   1.0482  220.693   30.809  220.693   30.809   0.0000   0.0000   14.696   1.0482  ?   ?       ?      ? 
1 1 1   -7   14   42 o   5.1317   1.0964   28.950   12.362   20.247   20.359   34.032   15.559   4.6654   1.6921   5.5981   1.3947 -0.9327078 2.192831 
1 1 1   -7   14   43 o   13.774   0.6380  196.447   15.523  188.311   29.682  199.511   18.212   13.504   1.0990   14.045   0.6483 -0.5414467 1.276011 
1 1 1   -7   14   44 f   14.417   0.6346  219.806   15.958  198.991   30.600  227.581   18.702   13.840   1.1055   14.993   0.6237 -1.153223 1.269273 
1 1 1   -7   14   45 o   11.213   0.7122  134.790   13.928  120.473   26.549  140.226   16.360   10.685   1.2424   11.740   0.6967 -1.055203 1.424402 
1 1 1   -7   14   46 o   6.8867   1.0608   53.110   13.910   55.222   22.386   51.782   17.753   6.9297   1.6406   6.8436   1.3450 0.8607674E-01 2.121499 
1 1 1   -7   14   47 f   3.8998   1.0997   11.316   12.707   16.203   20.121   8.0743   16.388   4.2334   1.6494   3.5661   1.4548 0.6673374 2.199330 
1 1 1   -7   14   48 o   3.5339   1.0845  -2.5384   14.596 -15.2264   19.170   14.963   22.515   2.8278   1.3288   4.2400   1.7142 -1.412119 2.168919 
1 1 1   -7   14   49 o   15.952   0.7027  267.820   20.558  285.213   37.745  260.484   24.513   16.105   1.1718   15.798   0.7758 0.3069258 1.405360 
1 1 1   -7   14   50 o   10.938   0.8212  120.045   16.599  171.239   31.687  100.684   19.487   12.250   1.2934   9.6266   1.0121 2.623068 1.642316 
1 1 1   -7   15    1 o   55.417   0.7005  3075.91   77.608  3196.08  110.106  2957.25  109.407   56.494   0.9745   54.340   1.0067 2.154324 1.401088 
1 1 1   -7   15    2 o   23.720   0.4526  562.867   21.461  586.877   30.577  539.554   30.130   24.218   0.6313   23.221   0.6488 0.9973412 0.9052097 
1 1 1   -7   15    3 o   82.034   0.9526  6748.67  156.255  6896.97  220.833  6599.97  221.122   82.940   1.3313   81.129   1.3628 1.810509 1.905124 
1 1 1   -7   15    4 o   32.203   0.6007  1028.94   36.997  1069.26   62.774  1007.48   45.796   32.677   0.9605   31.729   0.7217 0.9486370 1.201417 
1 1 1   -7   15    5 o   74.496   1.0636  5561.66  150.157  5588.01  257.627  5548.11  184.790   74.590   1.7270   74.401   1.2418 0.1884079 2.127102 
1 1 1   -7   15    6 o   39.359   0.6632  1531.71   50.086  1618.99   84.668  1484.72   62.121   40.204   1.0530   38.514   0.8065 1.690376 1.326331 
1 1 1   -7   15    7 o   78.701   1.1121  6212.13  165.795  6226.39  284.576  6204.80  203.992   78.725   1.8074   78.677   1.2964 0.4821777E-01 2.224266 
1 1 1   -7   15    8 o   43.955   0.7062  1904.31   59.581  2041.03  100.964  1831.27   73.801   45.138   1.1184   42.771   0.8627 2.367222 1.412486 
1 1 1   -7   15    9 o   72.766   1.0347  5294.75  142.760  5362.10  245.163  5260.20  175.604   73.081   1.6773   72.452   1.2119 0.6289749 2.069319 
1 1 1   -7   15   10 o   24.881   0.5299  607.564   25.418  663.816   42.778  576.865   31.602   25.751   0.8306   24.010   0.6581 1.741077 1.059710 
1 1 1   -7   15   11 o   83.036   0.9488  6914.30  157.546  6776.66  221.673  7054.79  223.953   82.200   1.3484   83.872   1.3351 -1.672287 1.897513 
1 1 1   -7   15   12 o   32.644   0.4887  1068.43   31.851  1119.17   44.488  1015.07   45.622   33.441   0.6652   31.846   0.7163 1.595242 0.9774963 
1 1 1   -7   15   13 o  134.859   1.8166 18276.33  463.319 18770.20  802.013 18028.96  567.618  135.972   2.9492  133.745   2.1220 2.226868 3.633258 
1 1 1   -7   15   14 o   66.999   0.9612  4461.70  121.884  4630.54  211.346  4377.57  149.192   67.907   1.5562   66.091   1.1287 1.815903 1.922385 
1 1 1   -7   15   15 o   36.800   0.6364  1342.34   44.196  1397.79   77.167  1315.27   53.914   37.351   1.0330   36.249   0.7437 1.102619 1.272835 
1 1 1   -7   15   16 o   19.494   0.5094  380.525   19.134  380.862   24.039  379.943   31.609   19.508   0.6161   19.479   0.8114 0.2909660E-01 1.018781 
1 1 1   -7   15   17 o   80.052   1.1558  6547.69  173.320  6751.15  212.764  6146.36  298.823   82.015   1.2971   78.088   1.9134 3.927116 2.311583 
1 1 1   -7   15   18 o   49.353   0.7757  2460.38   72.366  2498.58   89.218  2386.92  123.723   49.940   0.8933   48.765   1.2686 1.174320 1.551496 
1 1 1   -7   15   19 o   45.861   0.7254  2106.00   63.278  2099.69   78.173  2118.00  107.769   45.780   0.8538   45.942   1.1729 -0.1614990 1.450736 
1 1 1   -7   15   20 o   36.748   0.5283  1352.10   38.819  1390.22   55.334  1315.17   54.473   37.259   0.7426   36.238   0.7516 1.020248 1.056553 
1 1 1   -7   15   21 f   31.685   0.4953  1005.40   31.382  1015.77   44.859  995.463   43.917   31.845   0.7043   31.526   0.6965 0.3192863 0.9905668 
1 1 1   -7   15   22 o   69.715   0.8257  4886.05  115.128  4891.42  163.204  4880.73  162.430   69.753   1.1699   69.678   1.1656 0.7489014E-01 1.651418 
1 1 1   -7   15   23 o   27.124   0.4736  736.992   25.686  744.222   36.681  730.036   35.980   27.254   0.6730   26.994   0.6665 0.2604885 0.9471116 
1 1 1   -7   15   24 o   4.2264   0.9192   18.064   8.5125   16.378   12.985   19.335   11.273   4.1227   1.3583   4.3301   1.2390 -0.2074251 1.838475 
1 1 1   -7   15   25 o   23.264   0.4647  542.280   21.605  572.364   30.892  513.480   30.226   23.896   0.6464   22.631   0.6678 1.264336 0.9293955 
1 1 1   -7   15   26 o   6.9096   0.9673   50.693   11.817   52.637   13.975   45.815   22.135   7.2338   0.9660   6.5854   1.6763 0.6484475 1.934700 
1 1 1   -7   15   27 o   13.764   0.6303  187.575   16.044  183.042   19.204  198.052   29.195   13.506   0.7109   14.022   1.0410 -0.5158043 1.260597 
1 1 1   -7   15   28 o   13.039   0.6698  170.566   15.835  169.908   18.768  172.192   29.502   13.012   0.7212   13.066   1.1290 -0.5371094E-01 1.339692 
1 1 1   -7   15   29 o   43.525   0.7215  1902.60   59.555  1934.99  102.292  1885.99   73.249   43.747   1.1691   43.303   0.8458 0.4442368 1.442994 
1 1 1   -7   15   30 o   46.009   0.7552  2143.23   65.609  2113.93  112.799  2158.21   80.655   45.701   1.2341   46.317   0.8707 -0.6158485 1.510330 
1 1 1   -7   15   31 o   24.726   0.5817  617.182   27.231  608.258   46.574  621.818   33.566   24.566   0.9480   24.886   0.6744 -0.3206730 1.163364 
1 1 1   -7   15   32 o   3.2456   0.9189   5.3483   9.0455   3.4205   13.660   6.8537   12.071   3.2091   1.3209   3.2820   1.2779 -0.7285690E-01 1.837850 
1 1 1   -7   15   33 o   43.772   0.6055  1930.98   53.005  1941.99   75.409  1920.22   74.519   43.894   0.8590   43.649   0.8536 0.2444992 1.210998 
1 1 1   -7   15   34 o   6.2452   1.1142   42.530   13.165   44.931   15.645   36.703   24.368   6.5439   1.2408   5.9466   1.8511 0.5973573 2.228445 
1 1 1   -7   15   35 o   17.684   0.6563  323.339   21.181  335.198   25.502  296.970   38.029   18.257   0.6984   17.111   1.1112 1.146069 1.312504 
1 1 1   -7   15   36 o   5.2474   1.8576   25.612   24.375   0.0000   0.0000   25.612   24.375  ?   ?    5.2474   1.8576      ?      ? 
1 1 1   -7   15   37 o   17.908   1.0901  325.811   39.043   0.0000   0.0000  325.811   39.043  ?   ?    17.908   1.0901      ?      ? 
1 1 1   -7   15   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   15   39 o   8.5520   0.9845   78.150   16.057   64.893   23.853   89.133   21.712   7.7667   1.5892   9.3373   1.1626 -1.570596 1.969055 
1 1 1   -7   15   40 o   31.317   0.6483  1004.03   38.344  971.035   65.504  1021.22   47.294   30.841   1.0620   31.794   0.7438 -0.9532166 1.296517 
1 1 1   -7   15   41 o   7.8224   0.8469   58.484   12.038   74.798   23.426   52.631   14.032   8.4672   1.3833   7.1776   0.9775 1.289649 1.693825 
1 1 1   -7   15   42 o   16.414   0.6196  286.890   17.578  249.645   33.828  300.666   20.573   15.567   1.0865   17.262   0.5959 -1.694517 1.239215 
1 1 1   -7   15   43 o   10.354   0.7462  114.945   13.453  101.897   25.661  119.890   15.798   9.8451   1.3032   10.863   0.7271 -1.017918 1.492371 
1 1 1   -7   15   44 o   4.8607   1.0459   27.171   11.189   13.609   21.344   32.310   13.140   4.2741   1.6887   5.4473   1.2346 -1.173188 2.091835 
1 1 1   -7   15   45 o   11.813   0.6778  145.880   14.107  141.423   27.092  147.539   16.524   11.589   1.1689   12.037   0.6864 -0.4481535 1.355505 
1 1 1   -7   15   46 o   16.680   0.6475  291.204   20.837  280.768   33.882  297.552   26.425   16.349   1.0362   17.011   0.7767 -0.6612492 1.294992 
1 1 1   -7   15   47 o   6.8529   1.0547   55.039   13.805   51.250   21.952   57.517   17.755   6.5347   1.6726   7.1711   1.2851 -0.6363411 2.109325 
1 1 1   -7   15   48 o   5.0583   1.1307   29.992   12.724   34.783   19.443   26.403   16.828   5.3601   1.6510   4.7565   1.5452 0.6035166 2.261334 
1 1 1   -7   15   49 o   4.2768   1.0094   21.189   12.839 -25.3947   27.091   34.682   14.580   3.1299   1.5013   5.4237   1.3496 -2.293784 2.018729 
1 1 1   -7   15   50 o   3.2570   1.0126   2.7967   12.458 -19.8160   26.316   9.3282   14.143   3.1450   1.5007   3.3691   1.3599 -0.2240856 2.025189 
1 1 1   -7   16    1 o   14.446   0.5121  197.390   14.103  246.883   24.893  173.995   17.114   15.706   0.7925   13.187   0.6489 2.518783 1.024269 
1 1 1   -7   16    2 o   73.119   1.0599  5374.08  146.342  5329.94  252.117  5396.50  179.716   72.854   1.7303   73.384   1.2245 -0.5299377 2.119735 
1 1 1   -7   16    3 o   14.162   0.5098  195.736   13.824  217.598   23.729  184.504   17.009   14.745   0.8047   13.579   0.6263 1.165020 1.019659 
1 1 1   -7   16    4 o   51.432   0.7887  2615.73   77.437  2763.10  132.421  2539.14   95.461   52.506   1.2610   50.358   0.9478 2.148365 1.577490 
1 1 1   -7   16    5 o   68.274   0.9820  4679.52  127.009  4657.36  217.581  4690.97  156.425   68.121   1.5970   68.427   1.1430 -0.3058624 1.963907 
1 1 1   -7   16    6 f   65.688   0.9708  4339.70  120.833  4286.38  206.511  4367.46  149.002   65.351   1.5800   66.025   1.1284 -0.6743393 1.941571 
1 1 1   -7   16    7 f   78.114   0.9027  6117.22  141.000  6126.73  197.765  6107.38  201.084   78.177   1.2649   78.050   1.2882 0.1271744 1.805339 
1 1 1   -7   16    8 o   42.262   0.5710  1790.69   48.172  1844.83   66.761  1731.88   69.576   42.931   0.7776   41.592   0.8364 1.338108 1.141999 
1 1 1   -7   16    9 o   79.035   0.9184  6267.97  145.081  6426.87  203.494  6103.70  206.899   80.059   1.2709   78.011   1.3261 2.048172 1.836763 
1 1 1   -7   16   10 o   14.817   0.4209  222.394   12.290  240.037   16.471  200.230   18.461   15.489   0.5317   14.145   0.6526 1.344284 0.8417382 
1 1 1   -7   16   11 o   16.756   0.4120  282.562   13.723  301.849   18.845  260.790   20.023   17.369   0.5425   16.144   0.6202 1.225784 0.8239486 
1 1 1   -7   16   12 o   38.319   0.6384  1444.04   46.836  1560.17   79.962  1383.39   57.786   39.464   1.0131   37.175   0.7772 2.289577 1.276890 
1 1 1   -7   16   13 o   38.887   0.6453  1480.47   47.923  1627.02   82.537  1405.94   58.862   40.299   1.0241   37.475   0.7853 2.823406 1.290533 
1 1 1   -7   16   14 o   31.119   0.5822  953.268   34.392  1021.29   59.704  919.487   42.075   31.930   0.9349   30.308   0.6941 1.621201 1.164422 
1 1 1   -7   16   15 o   41.540   0.6799  1702.63   53.410  1809.30   93.272  1650.60   65.149   42.480   1.0978   40.599   0.8023 1.881184 1.359770 
1 1 1   -7   16   16 o   15.669   0.5106  249.711   15.325  260.432   19.329  231.564   25.147   16.131   0.5991   15.206   0.8269 0.9258432 1.021124 
1 1 1   -7   16   17 o   20.986   0.5439  460.151   21.429  506.563   26.931  380.056   35.378   22.497   0.5985   19.475   0.9083 3.021685 1.087761 
1 1 1   -7   16   18 o   18.317   0.5179  340.993   18.267  355.968   23.203  316.585   29.624   18.858   0.6152   17.777   0.8332 1.080965 1.035727 
1 1 1   -7   16   19 o   25.891   0.4584  670.614   23.707  718.196   34.012  625.654   33.061   26.784   0.6349   24.998   0.6613 1.786287 0.9167520 
1 1 1   -7   16   20 f   43.083   0.5799  1860.32   49.963  1893.33   71.101  1828.13   70.225   43.461   0.8180   42.706   0.8222 0.7553406 1.159787 
1 1 1   -7   16   21 o   9.5300   0.5397   92.301   10.140   80.271   14.986  102.459   13.770   8.9470   0.8375   10.113   0.6808 -1.165903 1.079303 
1 1 1   -7   16   22 o   37.090   0.5371  1378.90   39.840  1406.64   56.734  1351.92   55.958   37.458   0.7573   36.722   0.7619 0.7363319 1.074245 
1 1 1   -7   16   23 o   22.332   0.4558  500.364   20.332  483.195   29.147  516.636   28.376   21.957   0.6637   22.707   0.6248 -0.7499561 0.9115392 
1 1 1   -7   16   24 o   51.929   0.6615  2710.22   68.702  2702.75   97.597  2717.56   96.728   51.856   0.9410   52.001   0.9301 -0.1450005 1.323077 
1 1 1   -7   16   25 f   30.938   0.4999  960.149   30.928  963.342   44.214  957.089   43.278   30.988   0.7134   30.889   0.7005 0.9894753E-01 0.9998596 
1 1 1   -7   16   26 o   29.240   0.6091  848.369   33.437  828.401   40.559  890.731   59.077   28.734   0.7058   29.747   0.9930 -1.012857 1.218249 
1 1 1   -7   16   27 o   29.169   0.6304  862.988   34.225  876.648   41.600  834.373   60.208   29.559   0.7037   28.779   1.0460 0.7797470 1.260701 
1 1 1   -7   16   28 o   13.960   0.6367  194.739   16.371  192.555   19.593  199.790   29.798   13.849   0.7074   14.072   1.0588 -0.2230053 1.273349 
1 1 1   -7   16   29 o   8.0060   0.8334   67.936   12.184   58.805   20.305   73.073   15.231   7.4914   1.4069   8.5207   0.8938 -1.029236 1.666810 
1 1 1   -7   16   30 o   12.811   0.7642  168.124   19.231  182.053   25.618  150.141   29.108   13.441   0.9529   12.180   1.1949 1.261183 1.528358 
1 1 1   -7   16   31 o   30.924   0.7370  969.736   45.406  1009.18   62.380  925.288   66.219   31.613   0.9866   30.236   1.0950 1.376581 1.473957 
1 1 1   -7   16   32 o   15.930   0.6288  248.556   18.708  236.246   22.465  276.408   33.792   15.327   0.7329   16.534   1.0219 -1.207382 1.257530 
1 1 1   -7   16   33 o   13.677   0.7483  188.205   20.468  188.205   20.468   0.0000   0.0000   13.677   0.7483  ?   ?       ?      ? 
1 1 1   -7   16   34 o   4.0855   1.6019   10.601   19.072   10.601   19.072   0.0000   0.0000   4.0855   1.6019  ?   ?       ?      ? 
1 1 1   -7   16   35 o   8.4386   1.6124   75.701   26.221   0.0000   0.0000   75.701   26.221  ?   ?    8.4386   1.6124      ?      ? 
1 1 1   -7   16   36 o   12.552   0.7588  158.753   19.049   0.0000   0.0000  158.753   19.049  ?   ?    12.552   0.7588      ?      ? 
1 1 1   -7   16   37 o   11.775   0.6703  139.576   15.786   0.0000   0.0000  139.576   15.786  ?   ?    11.775   0.6703      ?      ? 
1 1 1   -7   16   38 o   20.730   0.5907  437.156   23.264  425.985   39.371  443.148   28.837   20.489   0.9608   20.972   0.6875 -0.4831772 1.181429 
1 1 1   -7   16   39 o   16.665   0.6109  278.457   19.352  290.997   33.276  272.048   23.789   16.913   0.9837   16.417   0.7245 0.4960899 1.221725 
1 1 1   -7   16   40 o   22.421   0.6111  519.078   25.742  484.808   44.011  536.899   31.738   21.786   1.0101   23.057   0.6883 -1.270531 1.222266 
1 1 1   -7   16   41 o   19.136   0.5695  366.092   19.341  385.106   37.630  359.266   22.547   19.401   0.9698   18.872   0.5974 0.5294094 1.139004 
1 1 1   -7   16   42 o   9.3196   0.7449   84.107   12.504  102.435   24.482   77.638   14.544   9.9121   1.2350   8.7270   0.8333 1.185069 1.489796 
1 1 1   -7   16   43 o   6.1390   1.0253   37.995   11.326   51.243   21.964   33.196   13.219   6.7481   1.6429   5.5300   1.2273 1.218113 2.050648 
1 1 1   -7   16   44 o   30.575   0.6286  981.722   33.463  918.987   64.897  1004.44   39.056   29.677   1.0934   31.473   0.6205 -1.796844 1.257172 
1 1 1   -7   16   45 o   2.4337   0.8207 -14.0680   9.8421 -21.3083   19.062 -11.4362   11.493   2.6932   1.2829   2.1742   1.0239 0.5189831 1.641419 
1 1 1   -7   16   46 o   4.4459   1.0701   20.400   10.390   24.851   20.342   18.830   12.085   4.7545   1.6955   4.1373   1.3060 0.6172333 2.140147 
1 1 1   -7   16   47 o   6.9335   1.0331   56.616   13.794   48.153   21.941   62.147   17.739   6.2910   1.7024   7.5760   1.1707 -1.284954 2.066114 
1 1 1   -7   16   48 o   8.1882   1.0738   81.212   15.593   72.930   27.949   84.955   18.789   7.5148   1.8677   8.8616   1.0601 -1.346867 2.147596 
1 1 1   -7   16   49 o   5.5230   1.1817   39.568   13.410   34.938   27.550   41.006   15.352   5.1605   1.9503   5.8856   1.3349 -0.7250986 2.363417 
1 1 1   -7   17    1 o   85.057   1.2006  7248.36  193.012  7331.86  333.496  7206.31  236.679   85.359   1.9535   84.754   1.3963 0.6047821 2.401179 
1 1 1   -7   17    2 o   47.971   0.6320  2304.32   60.613  2385.22   86.028  2224.57   85.414   48.808   0.8813   47.134   0.9061 1.674015 1.263992 
1 1 1   -7   17    3 o   72.763   0.8607  5307.60  125.240  5370.49  177.125  5244.73  177.107   73.195   1.2100   72.331   1.2243 0.8641434 1.721301 
1 1 1   -7   17    4 o   32.403   0.5038  1051.28   32.637  1076.95   45.911  1025.06   46.405   32.803   0.6998   32.002   0.7250 0.8010483 1.007647 
1 1 1   -7   17    5 o   32.365   0.4994  1049.99   32.277  1095.82   45.135  1002.01   46.176   33.090   0.6820   31.640   0.7297 1.449986 0.9987971 
1 1 1   -7   17    6 o   51.645   0.6618  2672.56   68.315  2716.34   95.468  2626.62   97.799   52.081   0.9165   51.210   0.9549 0.8704948 1.323575 
1 1 1   -7   17    7 o   4.2194   0.6688   17.718   5.7954   9.7156   7.8052   27.551   8.6521   3.1930   1.0531   5.2458   0.8247 -2.052839 1.337597 
1 1 1   -7   17    8 o   75.505   0.8850  5719.65  133.571  5836.74  187.014  5597.71  190.839   76.298   1.2255   74.711   1.2772 1.587051 1.770064 
1 1 1   -7   17    9 o   53.797   0.6723  2899.18   72.283  2914.86  100.537  2882.41  103.998   53.949   0.9318   53.645   0.9693 0.3044510 1.344545 
1 1 1   -7   17   10 o   46.444   0.6027  2159.81   55.938  2161.60   77.623  2157.87   80.680   46.465   0.8353   46.422   0.8690 0.4241562E-01 1.205341 
1 1 1   -7   17   11 o   30.137   0.4783  911.621   28.742  953.373   39.725  865.755   41.636   30.865   0.6435   29.410   0.7079 1.454845 0.9566534 
1 1 1   -7   17   12 o   37.145   0.6434  1373.87   45.519  1408.76   77.695  1355.64   56.168   37.492   1.0361   36.797   0.7632 0.6951485 1.286896 
1 1 1   -7   17   13 o   18.914   0.5046  350.471   18.294  384.416   31.243  332.761   22.567   19.593   0.7973   18.234   0.6188 1.358875 1.009269 
1 1 1   -7   17   14 o   27.768   0.5577  757.637   29.410  817.727   51.095  727.865   35.965   28.571   0.8942   26.966   0.6669 1.604889 1.115471 
1 1 1   -7   17   15 o   34.054   0.7169  1161.79   48.804  1212.46   69.913  1113.62   68.160   34.778   1.0051   33.329   1.0225 1.449120 1.433813 
1 1 1   -7   17   16 o   28.710   0.5789  837.312   31.419  862.972   38.900  789.164   53.286   29.360   0.6625   28.060   0.9495 1.300171 1.157772 
1 1 1   -7   17   17 o   37.564   0.6483  1418.24   46.275  1427.35   57.232  1401.05   78.639   37.752   0.7580   37.376   1.0520 0.3755417 1.296638 
1 1 1   -7   17   18 o   17.195   0.5075  296.030   16.986  295.695   21.657  296.566   27.381   17.185   0.6301   17.204   0.7958 -0.1892853E-01 1.015031 
1 1 1   -7   17   19 o   23.993   0.4490  576.229   21.538  587.519   30.976  565.661   29.968   24.220   0.6395   23.766   0.6305 0.4542828 0.8980312 
1 1 1   -7   17   20 o   24.218   0.4515  586.919   21.861  608.942   31.482  566.411   30.379   24.656   0.6384   23.780   0.6388 0.8766575 0.9030935 
1 1 1   -7   17   21 o   41.974   0.5747  1766.81   48.234  1812.84   68.651  1721.94   67.783   42.515   0.8074   41.434   0.8180 1.081245 1.149323 
1 1 1   -7   17   22 o   18.613   0.4493  347.862   16.693  330.065   23.939  364.707   23.289   18.147   0.6596   19.079   0.6103 -0.9316463 0.8986442 
1 1 1   -7   17   23 o   13.970   0.4702  195.824   13.125  188.019   18.680  203.435   18.445   13.693   0.6821   14.246   0.6474 -0.5522213 0.9404033 
1 1 1   -7   17   24 o   17.387   0.4599  303.090   15.990  306.336   22.779  299.935   22.452   17.479   0.6516   17.295   0.6491 0.1833973 0.9197420 
1 1 1   -7   17   25 o   55.578   0.6986  3109.15   77.656  3104.57  110.256  3113.66  109.393   55.536   0.9927   55.621   0.9834 -0.8457565E-01 1.397285 
1 1 1   -7   17   26 o   17.357   0.5894  299.816   18.966  295.122   22.794  310.383   34.196   17.153   0.6644   17.561   0.9736 -0.4076920 1.178739 
1 1 1   -7   17   27 o   15.067   0.6183  227.789   17.165  226.808   20.583  230.030   31.104   15.032   0.6846   15.103   1.0298 -0.7073212E-01 1.236590 
1 1 1   -7   17   28 f   16.621   0.6119  279.109   18.727  280.936   22.504  274.995   33.768   16.730   0.6726   16.513   1.0225 0.2176247 1.223858 
1 1 1   -7   17   29 o   32.982   0.6497  1090.11   40.188  1080.31   48.877  1110.57   70.608   32.793   0.7452   33.170   1.0643 -0.3773346 1.299301 
1 1 1   -7   17   30 o   26.378   0.6977  702.384   36.712  699.360   50.113  705.887   53.934   26.325   0.9518   26.430   1.0203 -0.1046944 1.395339 
1 1 1   -7   17   31 o   17.022   0.7060  291.195   23.867  280.131   31.683  305.712   36.292   16.658   0.9510   17.385   1.0438 -0.7272015 1.412022 
1 1 1   -7   17   32 o   28.007   0.5970  787.054   31.754  801.651   54.411  779.515   39.103   28.169   0.9658   27.844   0.7022 0.3248482 1.194075 
1 1 1   -7   17   33 o   23.743   0.5920  571.987   26.474  556.795   45.592  579.716   32.518   23.471   0.9713   24.015   0.6771 -0.5440292 1.183951 
1 1 1   -7   17   34 o   17.023   0.6014  297.623   19.247  276.137   32.836  308.870   23.757   16.520   0.9938   17.527   0.6777 -1.006481 1.202897 
1 1 1   -7   17   35 o   12.626   0.6278  160.248   15.854   0.0000   0.0000  160.248   15.854  ?   ?    12.626   0.6278      ?      ? 
1 1 1   -7   17   36 o   27.576   0.7143  765.930   39.396   0.0000   0.0000  765.930   39.396  ?   ?    27.576   0.7143      ?      ? 
1 1 1   -7   17   37 o   12.937   0.6397  168.448   16.552   0.0000   0.0000  168.448   16.552  ?   ?    12.937   0.6397      ?      ? 
1 1 1   -7   17   38 o   18.775   0.5938  352.327   21.226  371.435   36.456  342.527   26.107   19.123   0.9532   18.428   0.7084 0.6953030 1.187595 
1 1 1   -7   17   39 o   30.294   0.6277  921.371   36.250  966.777   62.006  897.794   44.680   30.789   1.0070   29.800   0.7497 0.9891319 1.255383 
1 1 1   -7   17   40 o   17.134   0.5812  296.556   17.699  302.034   34.083  294.533   20.710   17.180   0.9919   17.088   0.6060 0.9226608E-01 1.162397 
1 1 1   -7   17   41 o   4.4142   1.0096   21.264   10.652   3.1307   20.887   27.638   12.383   3.7691   1.5979   5.0594   1.2347 -1.290357 2.019300 
1 1 1   -7   17   42 o   17.024   0.5989  307.522   17.879  271.943   33.794  321.351   21.069   16.218   1.0418   17.829   0.5908 -1.611195 1.197723 
1 1 1   -7   17   43 o   4.7189   1.0817   23.039   10.771   24.647   20.899   22.457   12.569   4.8921   1.7213   4.5456   1.3106 0.3464785 2.163421 
1 1 1   -7   17   44 o   5.3635   0.8355   39.666   11.128 -14.7186   21.336   59.988   13.043   3.0926   1.4361   7.6344   0.8542 -4.541876 1.670968 
1 1 1   -7   17   45 o   6.3863   0.9619   47.795   11.093   38.729   20.512   51.542   13.188   5.7440   1.6794   7.0286   0.9382 -1.284624 1.923712 
1 1 1   -7   17   46 o   6.3434   0.9288   41.263   10.610   58.105   19.908   34.582   12.539   7.1070   1.4497   5.5799   1.1613 1.527040 1.857527 
1 1 1   -7   17   47 o   4.8449   0.8636   22.913   12.227 -17.5546   18.693   53.170   16.164   2.7028   1.2826   6.9869   1.1567 -4.284051 1.727172 
1 1 1   -7   17   48 o   8.5375   1.0515   85.023   16.026   88.797   29.015   83.366   19.225   8.3481   1.7914   8.7269   1.1015 -0.3788176 2.102974 
1 1 1   -7   17   49 o   3.4209   1.0953  -7.7093   17.251 -31.0296   25.184   12.905   23.679   2.8395   1.3824   4.0023   1.6993 -1.162738 2.190568 
1 1 1   -7   18    1 o   34.646   0.6320  1155.93   41.136  1335.06   74.030  1075.92   49.478   36.506   1.0139   32.785   0.7546 3.721004 1.263913 
1 1 1   -7   18    2 o   35.900   0.6564  1281.32   44.039  1317.09   78.126  1264.66   53.316   36.255   1.0774   35.545   0.7500 0.7105713 1.312770 
1 1 1   -7   18    3 o   38.057   0.6705  1419.47   48.066  1542.14   85.028  1361.85   58.270   39.230   1.0837   36.883   0.7899 2.346909 1.341035 
1 1 1   -7   18    4 o   22.210   0.5324  478.319   22.537  544.011   39.242  445.990   27.529   23.310   0.8418   21.111   0.6520 2.199085 1.064736 
1 1 1   -7   18    5 o   72.807   1.0411  5270.02  143.787  5479.60  248.234  5164.19  176.392   73.845   1.6808   71.769   1.2289 2.075722 2.082113 
1 1 1   -7   18    6 o   36.191   0.5344  1315.62   38.546  1404.04   53.658  1221.35   55.408   37.454   0.7163   34.929   0.7932 2.525013 1.068750 
1 1 1   -7   18    7 o   33.803   0.5068  1145.33   34.187  1171.10   47.118  1116.69   49.680   34.207   0.6887   33.400   0.7437 0.8065643 1.013630 
1 1 1   -7   18    8 o   33.061   0.5050  1097.65   33.259  1142.19   45.615  1047.09   48.596   33.781   0.6752   32.341   0.7513 1.440117 1.010095 
1 1 1   -7   18    9 o   26.932   0.4630  726.722   24.847  735.323   33.836  716.656   36.606   27.106   0.6241   26.758   0.6840 0.3484344 0.9259794 
1 1 1   -7   18   10 o   46.423   0.6087  2162.36   56.401  2235.92   78.190  2082.57   81.434   47.251   0.8274   45.596   0.8930 1.654655 1.217380 
1 1 1   -7   18   11 o   90.909   1.2643  8294.60  217.587  8408.27  374.829  8236.84  267.220   91.277   2.0533   90.542   1.4757 0.7351685 2.528530 
1 1 1   -7   18   12 o   47.145   0.7409  2196.55   66.624  2332.10  114.255  2126.72   82.011   48.215   1.1848   46.075   0.8900 2.140087 1.481854 
1 1 1   -7   18   13 o   33.954   0.6088  1132.90   39.406  1226.82   67.935  1085.28   48.376   34.986   0.9709   32.922   0.7347 2.063950 1.217548 
1 1 1   -7   18   14 o   16.855   0.5198  282.812   16.535  289.507   28.744  279.501   20.215   16.999   0.8454   16.710   0.6049 0.2889061 1.039526 
1 1 1   -7   18   15 o   11.264   0.5184  125.049   11.442  117.671   14.595  136.816   18.431   10.841   0.6731   11.687   0.7885 -0.8461485 1.036758 
1 1 1   -7   18   16 o   52.846   0.8221  2830.26   81.740  2883.72  100.406  2725.21  140.756   53.631   0.9361   52.062   1.3518 1.568108 1.644270 
1 1 1   -7   18   17 o   32.834   0.6188  1100.40   38.332  1142.81   47.473  1020.96   64.978   33.775   0.7028   31.892   1.0187 1.882914 1.237613 
1 1 1   -7   18   18 o   26.048   0.4583  679.186   23.856  718.363   34.173  641.943   33.319   26.781   0.6380   25.315   0.6581 1.465824 0.9165874 
1 1 1   -7   18   19 o   57.046   0.7062  3268.08   80.573  3285.17  114.351  3251.22  113.548   57.194   0.9997   56.898   0.9978 0.2957840 1.412438 
1 1 1   -7   18   20 o   31.688   0.4980  1006.59   31.555  999.548   44.892  1013.47   44.363   31.577   0.7108   31.798   0.6976 -0.2205830 0.9959322 
1 1 1   -7   18   21 o   7.4687   0.6814   59.067   9.2254   35.061   12.958   83.746   13.138   5.7991   1.1577   9.1383   0.7188 -3.339228 1.362748 
1 1 1   -7   18   22 o   19.745   0.5865  394.725   21.257  399.798   25.525  383.246   38.399   19.970   0.6391   19.520   0.9836 0.4504948 1.172964 
1 1 1   -7   18   23 o   42.509   0.7246  1823.20   57.772  1830.16   70.484  1808.94  100.845   42.684   0.8256   42.333   1.1911 0.3508339 1.449269 
1 1 1   -7   18   24 o   30.296   0.6111  905.590   34.872  874.152   42.327  972.016   61.526   29.516   0.7170   31.077   0.9899 -1.560780 1.222296 
1 1 1   -7   18   25 o   29.228   0.6042  835.884   33.293  793.664   40.324  926.297   59.009   28.122   0.7170   30.335   0.9726 -2.213507 1.208312 
1 1 1   -7   18   26 o   15.429   0.6186  239.055   17.390  238.370   20.687  240.705   32.108   15.411   0.6712   15.447   1.0393 -0.3584099E-01 1.237194 
1 1 1   -7   18   27 o   36.414   0.6709  1321.54   45.950  1294.95   55.888  1377.00   80.727   35.898   0.7784   36.930   1.0930 -1.032433 1.341840 
1 1 1   -7   18   28 o   25.806   0.6401  691.647   30.244  727.031   36.646  616.059   53.561   26.912   0.6809   24.700   1.0842 2.211826 1.280293 
1 1 1   -7   18   29 o   20.920   0.6122  447.211   23.646  457.857   28.615  424.286   41.992   21.349   0.6702   20.490   1.0247 0.8593349 1.224377 
1 1 1   -7   18   30 o   25.346   0.5753  640.191   27.878  669.498   47.386  624.679   34.475   25.760   0.9197   24.931   0.6914 0.8293705 1.150636 
1 1 1   -7   18   31 o   16.789   0.5797  277.307   18.657  306.954   31.902  261.895   23.001   17.440   0.9146   16.138   0.7126 1.301922 1.159447 
1 1 1   -7   18   32 o   23.022   0.5846  535.596   25.364  529.634   43.808  538.603   31.108   22.895   0.9567   23.149   0.6719 -0.2534981 1.169106 
1 1 1   -7   18   33 o   10.303   0.7405  114.280   13.804   90.318   24.000  126.126   16.875   9.4135   1.2748   11.193   0.7538 -1.779518 1.480974 
1 1 1   -7   18   34 o   17.353   0.6937  303.026   24.075   0.0000   0.0000  303.026   24.075  ?   ?    17.353   0.6937      ?      ? 
1 1 1   -7   18   35 o   29.331   0.5954  864.519   34.926   0.0000   0.0000  864.519   34.926  ?   ?    29.331   0.5954      ?      ? 
1 1 1   -7   18   36 o   12.214   0.6464  150.144   15.790   0.0000   0.0000  150.144   15.790  ?   ?    12.214   0.6464      ?      ? 
1 1 1   -7   18   37 o   17.550   0.5834  300.158   19.538  349.275   34.040  276.028   23.859   18.558   0.9171   16.542   0.7212 2.016056 1.166732 
1 1 1   -7   18   38 o   18.815   0.6059  363.852   21.352  344.330   36.861  373.710   26.195   18.383   1.0026   19.248   0.6805 -0.8649178 1.211701 
1 1 1   -7   18   39 o   9.2315   0.8058   88.294   13.859   86.172   24.320   89.314   16.866   9.0989   1.3364   9.3642   0.9005 -0.2652531 1.611526 
1 1 1   -7   18   40 o   23.848   0.5730  576.045   24.224  583.135   46.759  573.444   28.320   23.857   0.9800   23.839   0.5940 0.1758194E-01 1.145944 
1 1 1   -7   18   41 o   9.0841   0.7453   80.289   12.339   97.711   23.673   73.790   14.459   9.6698   1.2241   8.4983   0.8507 1.171553 1.490632 
1 1 1   -7   18   42 o   18.020   0.5928  339.285   18.669  317.349   36.034  347.334   21.827   17.510   1.0290   18.531   0.5890 -1.021112 1.185601 
1 1 1   -7   18   43 o   5.9519   1.0023   40.672   10.979   33.204   21.490   43.309   12.772   5.4416   1.7441   6.4622   0.9882 -1.020566 2.004639 
1 1 1   -7   18   44 o   5.4120   1.0450   31.819   10.667   36.112   20.755   30.278   12.435   5.5867   1.7032   5.2373   1.2113 0.3493762 2.089973 
1 1 1   -7   18   45 o   9.8198   0.7185  100.834   12.554  104.760   24.094   99.371   14.709   9.8259   1.2260   9.8138   0.7494 0.1210213E-01 1.436935 
1 1 1   -7   18   46 o   2.7125   0.8824  -7.0763   9.4524  -1.7787   18.740  -8.8840   10.947   3.2448   1.4417   2.1802   1.0178 1.064563 1.764819 
1 1 1   -7   18   47 o   5.4123   1.2186   31.514   14.151   55.455   25.909   21.337   16.892   6.4879   1.8848   4.3367   1.5452 2.151263 2.437216 
1 1 1   -7   18   48 o   3.3617   1.0577  -0.5730   12.905   11.150   24.247  -5.2065   15.244   3.9796   1.7053   2.7437   1.2519 1.235860 2.115498 
1 1 1   -7   19    1 o   40.872   0.5757  1672.81   47.043  1672.62   67.352  1673.00   65.735   40.869   0.8240   40.875   0.8041 -0.5962372E-02 1.151313 
1 1 1   -7   19    2 o   58.323   0.7282  3408.96   84.917  3510.78  120.532  3308.60  119.654   59.189   1.0182   57.457   1.0413 1.732330 1.456337 
1 1 1   -7   19    3 o   46.655   0.7619  2159.18   66.805  2248.18  117.575  2116.76   81.182   47.340   1.2418   45.971   0.8830 1.368385 1.523736 
1 1 1   -7   19    4 o   18.752   0.5447  357.057   19.105  337.746   33.123  366.685   23.388   18.362   0.9019   19.142   0.6109 -0.7793217 1.089351 
1 1 1   -7   19    5 o   34.685   0.6326  1190.77   41.765  1251.30   71.778  1159.79   51.353   35.335   1.0157   34.035   0.7544 1.299747 1.265209 
1 1 1   -7   19    6 o   32.533   0.5902  1032.88   37.086  1162.15   62.479  962.559   46.082   34.059   0.9172   31.007   0.7431 3.052752 1.180448 
1 1 1   -7   19    7 o   20.829   0.5145  434.678   20.855  432.996   33.590  435.734   26.604   20.794   0.8077   20.865   0.6375 -0.7122803E-01 1.028987 
1 1 1   -7   19    8 o   37.512   0.6522  1412.25   47.147  1400.50   77.735  1419.09   59.299   37.379   1.0398   37.645   0.7876 -0.2663689 1.304445 
1 1 1   -7   19    9 o   18.556   0.5079  349.266   18.394  322.338   28.765  367.894   23.925   17.941   0.8017   19.172   0.6240 -1.231441 1.015887 
1 1 1   -7   19   10 o   38.955   0.6467  1501.28   48.539  1591.15   81.324  1451.55   60.496   39.839   1.0207   38.070   0.7945 1.768929 1.293451 
1 1 1   -7   19   11 o   16.121   0.5139  263.509   15.945  247.717   25.991  273.039   20.190   15.725   0.8264   16.516   0.6112 -0.7906399 1.027883 
1 1 1   -7   19   12 o   23.723   0.5332  554.359   24.283  596.081   41.166  532.095   30.071   24.392   0.8438   23.055   0.6522 1.337847 1.066486 
1 1 1   -7   19   13 f   56.442   0.8518  3163.49   91.178  3306.38  157.689  3091.72  111.754   57.357   1.3746   55.528   1.0063 1.828426 1.703591 
1 1 1   -7   19   14 f   16.613   0.6036  276.506   20.016  300.812   28.681  253.429   27.947   17.326   0.8277   15.901   0.8788 1.425120 1.207223 
1 1 1   -7   19   15 o   6.0905   0.7676   39.650   8.5353   43.333   10.608   32.887   14.374   6.5750   0.8067   5.6060   1.3062 0.9689898 1.535250 
1 1 1   -7   19   16 o   18.610   0.5298  351.160   18.667  360.203   23.114  334.203   31.651   18.965   0.6094   18.254   0.8670 0.7109013 1.059699 
1 1 1   -7   19   17 o   43.146   0.7251  1895.72   58.875  1949.69   72.527  1791.44  100.816   44.093   0.8224   42.200   1.1945 1.893349 1.450258 
1 1 1   -7   19   18 o   30.808   0.6173  962.990   35.579  983.149   43.497  922.228   61.851   31.320   0.6944   30.295   1.0208 1.024969 1.234578 
1 1 1   -7   19   19 o   10.893   0.6012  118.411   12.371  117.008   15.136  121.234   21.469   10.803   0.7005   10.983   0.9773 -0.1801195 1.202465 
1 1 1   -7   19   20 o   27.702   0.5995  767.958   31.031  763.209   37.629  778.052   54.859   27.589   0.6820   27.816   0.9861 -0.2263603 1.198961 
1 1 1   -7   19   21 o   23.274   0.5785  539.151   25.053  531.079   30.205  556.950   44.851   23.014   0.6562   23.533   0.9529 -0.5187836 1.157043 
1 1 1   -7   19   22 o   6.5288   0.9383   39.290   10.866   32.162   12.664   59.186   21.158   5.5421   1.1788   7.5155   1.4602 -1.973478 1.876627 
1 1 1   -7   19   23 o   36.499   0.6719  1339.36   46.000  1337.96   56.057  1342.27   80.487   36.507   0.7677   36.491   1.1028 0.1598358E-01 1.343748 
1 1 1   -7   19   24 o   7.9290   0.7842   57.821   11.564   49.379   13.651   79.280   21.764   7.0028   0.9747   8.8552   1.2289 -1.852428 1.568479 
1 1 1   -7   19   25 o   9.7577   0.5559   96.343   10.742   81.082   15.212  111.522   15.170   8.9777   0.8472   10.538   0.7198 -1.559970 1.111706 
1 1 1   -7   19   26 o   15.951   0.4706  255.294   15.012  256.839   21.390  253.795   21.073   15.998   0.6685   15.904   0.6625 0.9458828E-01 0.9412000 
1 1 1   -7   19   27 o   26.366   0.4852  698.885   25.553  669.487   36.497  727.149   35.787   25.819   0.7068   26.914   0.6648 -1.095591 0.9703498 
1 1 1   -7   19   28 o   5.8746   1.1735   36.517   14.335   37.706   19.003   34.946   21.837   5.9597   1.5718   5.7895   1.7430 0.1702499 2.347017 
1 1 1   -7   19   29 o   23.002   0.6815  534.414   31.227  535.601   42.334  532.997   46.248   23.041   0.9187   22.964   1.0070 0.7649040E-01 1.363071 
1 1 1   -7   19   30 o   26.752   0.7014  721.069   37.455  687.100   51.045  760.693   55.130   26.076   0.9788   27.429   1.0050 -1.353165 1.402852 
1 1 1   -7   19   31 o   17.719   0.5803  318.871   19.585  307.922   32.890  324.886   24.379   17.460   0.9419   17.978   0.6780 -0.5177574 1.160532 
1 1 1   -7   19   32 o   36.381   0.7600  1343.43   55.222  1276.93   78.727  1407.83   77.479   35.477   1.1095   37.284   1.0390 -1.806980 1.520087 
1 1 1   -7   19   33 o   14.978   0.5856  232.936   15.251  212.839   29.559  240.227   17.804   14.491   1.0199   15.466   0.5756 -0.9748535 1.171119 
1 1 1   -7   19   34 o   33.402   0.6198  1121.51   41.403   0.0000   0.0000  1121.51   41.403  ?   ?    33.402   0.6198      ?      ? 
1 1 1   -7   19   35 o   16.881   0.5817  286.450   19.641   0.0000   0.0000  286.450   19.641  ?   ?    16.881   0.5817      ?      ? 
1 1 1   -7   19   36 o   21.641   0.5785  470.937   25.037   0.0000   0.0000  470.937   25.037  ?   ?    21.641   0.5785      ?      ? 
1 1 1   -7   19   37 o   25.457   0.5994  652.501   28.923  669.617   49.818  643.799   35.522   25.655   0.9709   25.259   0.7032 0.3968525 1.198793 
1 1 1   -7   19   38 o   3.0573   0.9471  -1.6671   10.636 -10.7535   19.390   2.2434   12.720   3.1032   1.4144   3.0113   1.2601 0.9187245E-01 1.894275 
1 1 1   -7   19   39 f   9.7257   0.7680   97.372   13.911   97.398   24.591   97.359   16.869   9.6752   1.2709   9.7763   0.8627 -0.1011410 1.536032 
1 1 1   -7   19   40 o   19.703   0.5842  403.608   20.140  379.230   38.880  412.548   23.545   19.193   1.0128   20.213   0.5824 -1.019802 1.168353 
1 1 1   -7   19   41 o   9.4456   0.7551   93.272   12.525   90.773   24.196   94.187   14.639   9.2759   1.3042   9.6154   0.7612 -0.3395205 1.510127 
1 1 1   -7   19   42 o   7.8491   0.9272   72.004   11.884   55.302   23.058   78.046   13.869   6.9637   1.6759   8.7344   0.7939 -1.770754 1.854400 
1 1 1   -7   19   43 o   4.0881   1.0544   14.952   10.112   19.714   19.970   13.310   11.727   4.5001   1.6686   3.6761   1.2896 0.8239932 2.108885 
1 1 1   -7   19   44 o   4.3344   0.9124   22.836   10.125  -6.8688   20.110   32.922   11.718   3.1938   1.4498   5.4751   1.1082 -2.281290 1.824775 
1 1 1   -7   19   45 o   7.6411   0.8772   63.566   11.413   66.319   22.287   62.588   13.287   7.5392   1.5304   7.7431   0.8580 -0.2039132 1.754476 
1 1 1   -7   19   46 o   4.9120   0.7454   32.880   10.498 -30.9915   20.384   55.936   12.247   2.5247   1.2323   7.2993   0.8389 -4.774545 1.490782 
1 1 1   -7   19   47 o   3.5391   1.0528   1.7310   10.350   24.794   23.635  -3.7410   11.512   4.6321   1.7923   2.4460   1.1049 2.186060 2.105537 
1 1 1   -7   20    1 o   56.876   0.7139  3241.74   81.196  3292.70  115.831  3192.51  113.852   57.315   1.0105   56.436   1.0087 0.8784904 1.427755 
1 1 1   -7   20    2 o   67.451   0.8116  4563.89  109.430  4748.18  155.349  4382.38  154.174   68.806   1.1289   66.096   1.1663 2.710014 1.623150 
1 1 1   -7   20    3 o   64.833   0.7839  4215.72  101.607  4358.18  144.063  4074.71  143.328   65.925   1.0926   63.740   1.1243 2.185253 1.567773 
1 1 1   -7   20    4 o   63.939   0.7746  4101.15   99.014  4222.41  139.747  3978.91  140.308   64.891   1.0768   62.986   1.1138 1.904938 1.549189 
1 1 1   -7   20    5 o   44.552   0.6004  1990.73   53.430  2079.47   74.987  1899.21   76.150   45.564   0.8229   43.540   0.8745 2.024193 1.200770 
1 1 1   -7   20    6 f   21.793   0.4453  476.975   19.341  501.717   26.734  449.806   28.014   22.389   0.5970   21.197   0.6608 1.191992 0.8905619 
1 1 1   -7   20    7 o   22.687   0.4447  517.799   20.053  543.802   27.315  487.401   29.533   23.309   0.5859   22.065   0.6692 1.244780 0.8894950 
1 1 1   -7   20    8 o   27.408   0.5520  756.581   29.380  734.415   47.262  770.542   37.507   27.074   0.8728   27.742   0.6760 -0.6687336 1.103999 
1 1 1   -7   20    9 o   25.747   0.5326  653.467   26.825  712.361   43.404  617.067   34.122   26.667   0.8138   24.826   0.6872 1.841614 1.065161 
1 1 1   -7   20   10 o   43.185   0.6996  1830.66   58.243  2014.00   98.175  1731.09   72.349   44.806   1.0956   41.564   0.8703 3.241505 1.399194 
1 1 1   -7   20   11 o   32.891   0.6202  1095.74   38.695  1047.47   65.418  1121.72   47.990   32.316   1.0122   33.467   0.7170 -1.150776 1.240377 
1 1 1   -7   20   12 o   40.888   0.6917  1667.57   53.738  1708.57   92.149  1646.44   66.151   41.247   1.1170   40.530   0.8161 0.7165718 1.383387 
1 1 1   -7   20   13 o   11.635   0.5209  131.803   11.698  150.090   19.775  121.960   14.508   12.236   0.8081   11.034   0.6574 1.201419 1.041734 
1 1 1   -7   20   14 o   20.266   0.8871  411.999   35.957  411.999   35.957   0.0000   0.0000   20.266   0.8871  ?   ?       ?      ? 
1 1 1   -7   20   15 f   40.198   1.1479  1624.90   92.284  1624.90   92.284   0.0000   0.0000   40.198   1.1479  ?   ?       ?      ? 
1 1 1   -7   20   16 o   62.673   1.5519  3971.58  194.528  3971.58  194.528   0.0000   0.0000   62.673   1.5519  ?   ?       ?      ? 
1 1 1   -7   20   17 o   19.347   0.5648  378.231   20.798  384.557   25.841  366.597   35.045   19.588   0.6596   19.105   0.9171 0.4827652 1.129700 
1 1 1   -7   20   18 o   17.555   0.5776  316.342   19.240  333.471   24.082  286.113   31.991   18.239   0.6602   16.872   0.9481 1.366726 1.155265 
1 1 1   -7   20   19 o   18.173   0.5916  329.927   20.244  326.576   24.706  336.775   35.317   18.046   0.6846   18.300   0.9650 -0.2538910 1.183120 
1 1 1   -7   20   20 o   31.681   0.6458  1018.83   38.384  1037.74   47.021  981.047   66.454   32.157   0.7311   31.205   1.0648 0.9524174 1.291638 
1 1 1   -7   20   21 o   17.954   0.4528  323.164   16.255  325.109   23.299  321.319   22.689   18.006   0.6470   17.902   0.6337 0.1042366 0.9056346 
1 1 1   -7   20   22 o   7.6204   0.5989   58.374   9.1245   57.111   12.984   59.606   12.826   7.5383   0.8612   7.7025   0.8326 -0.1641965 1.197840 
1 1 1   -7   20   23 o   24.577   0.4648  605.942   22.841  610.591   32.807  601.568   31.819   24.668   0.6650   24.487   0.6497 0.1810570 0.9296950 
1 1 1   -7   20   24 o   29.067   0.4933  849.961   28.622  804.960   40.976  892.840   39.998   28.309   0.7237   29.824   0.6706 -1.514555 0.9866225 
1 1 1   -7   20   25 o   28.787   0.6039  850.621   32.609  781.974   55.745  886.330   40.205   27.856   1.0006   29.719   0.6764 -1.862616 1.207774 
1 1 1   -7   20   26 o   16.401   0.5457  263.274   17.263  297.122   29.194  245.077   21.406   17.180   0.8496   15.621   0.6851 1.559023 1.091475 
1 1 1   -7   20   27 o   26.318   0.5768  696.010   28.885  701.517   49.170  693.107   35.693   26.370   0.9323   26.266   0.6795 0.1047325 1.153619 
1 1 1   -7   20   28 o   17.012   0.6966  292.018   23.544  289.216   31.464  295.584   35.492   16.929   0.9293   17.095   1.0381 -0.1660442 1.393299 
1 1 1   -7   20   29 o   28.461   0.6197  834.586   33.618  754.599   55.308  881.453   42.336   27.316   1.0124   29.606   0.7150 -2.289902 1.239404 
1 1 1   -7   20   30 o   19.595   0.6885  385.913   26.900  359.801   36.348  417.534   39.998   18.869   0.9632   20.322   0.9841 -1.452883 1.377010 
1 1 1   -7   20   31 o   15.222   0.5945  233.414   17.347  234.435   29.027  232.846   21.636   15.230   0.9530   15.214   0.7111 0.1584148E-01 1.189021 
1 1 1   -7   20   32 o   6.3818   0.9645   49.460   12.210   18.305   20.254   67.250   15.305   4.6098   1.6853   8.1538   0.9385 -3.544024 1.928974 
1 1 1   -7   20   33 o   9.1890   0.7795   87.502   13.656   79.902   22.497   91.937   17.185   8.8421   1.2721   9.5359   0.9011 -0.6938105 1.558930 
1 1 1   -7   20   34 o   26.420   0.5820  701.677   30.753   0.0000   0.0000  701.677   30.753  ?   ?    26.420   0.5820      ?      ? 
1 1 1   -7   20   35 o   4.5493   1.2261   21.924   11.408   0.0000   0.0000   21.924   11.408  ?   ?    4.5493   1.2261      ?      ? 
1 1 1   -7   20   36 o   7.4363   0.9776   70.531   12.494   32.370   22.395   87.777   15.055   5.5589   1.7803   9.3138   0.8082 -3.754869 1.955209 
1 1 1   -7   20   37 f   33.555   0.6556  1145.22   41.692  1151.66   71.442  1141.89   51.341   33.528   1.0654   33.581   0.7644 -0.5267715E-01 1.311266 
1 1 1   -7   20   38 o   4.9454   1.0586   27.226   11.324   16.878   20.806   31.583   13.499   4.4803   1.6945   5.4105   1.2694 -0.9302163 2.117213 
1 1 1   -7   20   39 o   10.927   0.7121  130.704   13.195  106.970   25.586  139.303   15.401   10.121   1.2640   11.733   0.6563 -1.611791 1.424212 
1 1 1   -7   20   40 o   16.161   0.6011  275.676   16.896  249.349   32.545  285.390   19.769   15.521   1.0484   16.801   0.5883 -1.279830 1.202197 
1 1 1   -7   20   41 o   6.7817   0.9647   54.833   11.118   39.624   21.854   60.145   12.915   5.9040   1.7356   7.6593   0.8431 -1.755360 1.929499 
1 1 1   -7   20   42 o   10.266   0.6885  105.342   12.589  118.863   24.678  100.586   14.637   10.613   1.1627   9.9193   0.7378 0.6932306 1.377024 
1 1 1   -7   20   43 o   3.1500   0.9554   2.4868   9.6768   2.5442   18.967   2.4666   11.251   3.4886   1.5018   2.8114   1.1812 0.6771278 1.910717 
1 1 1   -7   20   44 o   9.8812   0.7726  112.562   12.729   87.655   24.613  121.655   14.872   8.8794   1.3860   10.883   0.6833 -2.003528 1.545258 
1 1 1   -7   20   45 f   6.7322   0.9188   46.734   10.870   64.365   21.211   40.454   12.658   7.4094   1.4831   6.0551   1.0851 1.354306 1.837664 
1 1 1   -7   20   46 o   4.7069   1.0281   20.487   10.129   44.028   19.552   11.852   11.842   5.9521   1.6055   3.4617   1.2846 2.490409 2.056199 
1 1 1   -7   20   47 o   8.7326   0.9013   84.275   12.421   94.648   27.063   81.506   13.981   8.6878   1.6170   8.7774   0.7964 -0.8965397E-01 1.802509 
1 1 1   -7   21    1 o   29.578   0.4957  875.785   29.295  879.701   42.437  872.221   40.490   29.640   0.7159   29.515   0.6859 0.1246872 0.9914462 
1 1 1   -7   21    2 o   8.2871   0.5162   68.321   8.5101   73.018   12.850   64.651   11.358   8.5388   0.7524   8.0354   0.7068 0.5033846 1.032306 
1 1 1   -7   21    3 o   58.174   0.7258  3393.50   84.440  3392.61  119.886  3394.38  118.953   58.165   1.0306   58.182   1.0222 -0.1643753E-01 1.451564 
1 1 1   -7   21    4 o   39.959   0.5639  1599.77   45.049  1651.76   63.735  1547.87   63.683   40.609   0.7847   39.309   0.8100 1.299793 1.127821 
1 1 1   -7   21    5 o   29.423   0.4923  869.605   28.869  943.258   40.524  793.703   41.138   30.694   0.6601   28.152   0.7306 2.541994 0.9846614 
1 1 1   -7   21    6 o   9.7071   0.4625   94.356   8.9475   94.523   12.156   94.159   13.218   9.7169   0.6255   9.6972   0.6815 0.1974010E-01 0.9250620 
1 1 1   -7   21    7 o   16.752   0.4297  280.138   14.327  273.223   19.240  288.745   21.466   16.521   0.5823   16.982   0.6320 -0.4612408 0.8593693 
1 1 1   -7   21    8 o   20.161   0.5289  398.110   20.487  439.321   34.835  376.318   25.331   20.936   0.8319   19.385   0.6534 1.550777 1.057832 
1 1 1   -7   21    9 o   20.275   0.5319  403.612   20.708  441.192   35.192  383.707   25.612   20.978   0.8388   19.573   0.6543 1.404547 1.063780 
1 1 1   -7   21   10 o   63.069   1.5258  4013.36  192.465   0.0000   0.0000  4013.36  192.465  ?   ?    63.069   1.5258      ?      ? 
1 1 1   -7   21   11 o   59.094   1.4516  3521.31  171.566   0.0000   0.0000  3521.31  171.566  ?   ?    59.094   1.4516      ?      ? 
1 1 1   -7   21   12 o   18.775   0.6070  353.984   22.753  378.712   32.202  329.335   32.151   19.433   0.8286   18.118   0.8873 1.314863 1.213985 
1 1 1   -7   21   13 o   6.3472   1.0300   40.476   13.075   40.476   13.075   0.0000   0.0000   6.3472   1.0300  ?   ?       ?      ? 
1 1 1   -7   21   14 o   15.092   0.8780  228.611   26.503  228.611   26.503   0.0000   0.0000   15.092   0.8780  ?   ?       ?      ? 
1 1 1   -7   21   15 o   19.219   0.9038  370.958   34.742  370.958   34.742   0.0000   0.0000   19.219   0.9038  ?   ?       ?      ? 
1 1 1   -7   21   16 o   31.997   1.0440  1030.20   66.813  1030.20   66.813   0.0000   0.0000   31.997   1.0440  ?   ?       ?      ? 
1 1 1   -7   21   17 o   30.026   0.6172  905.843   34.306  905.521   61.492  905.989   41.337   29.996   1.0250   30.056   0.6877 -0.6028748E-01 1.234309 
1 1 1   -7   21   18 o   8.5383   0.6074   67.664   9.7914   90.769   17.795   57.631   11.726   9.5000   0.9366   7.5767   0.7738 1.923331 1.214898 
1 1 1   -7   21   19 f   29.936   0.6236  901.957   34.449  898.010   62.035  903.717   41.424   29.859   1.0388   30.014   0.6901 -0.1550980 1.247120 
1 1 1   -7   21   20 o   10.976   0.5833  113.069   12.072  145.213   21.911   99.059   14.466   12.017   0.9116   9.9354   0.7280 2.082015 1.166629 
1 1 1   -7   21   21 o   30.704   0.6967  946.076   42.784   0.0000   0.0000  946.076   42.784  ?   ?    30.704   0.6967      ?      ? 
1 1 1   -7   21   22 o   21.277   0.6344  454.197   26.995   0.0000   0.0000  454.197   26.995  ?   ?    21.277   0.6344      ?      ? 
1 1 1   -7   21   23 o   18.366   0.5912  335.208   19.656  348.650   36.983  329.916   23.204   18.598   0.9943   18.133   0.6398 0.4641972 1.182353 
1 1 1   -7   21   24 o   9.3289   0.7980   87.347   12.524   88.976   26.202   86.864   14.259   9.3596   1.3997   9.2982   0.7667 0.6132889E-01 1.595974 
1 1 1   -7   21   25 o   23.997   0.6009  591.247   26.413  551.131   47.341  609.380   31.828   23.359   1.0134   24.635   0.6460 -1.276566 1.201740 
1 1 1   -7   21   26 o   11.815   0.7648  156.655   12.866  119.677   30.884  164.419   14.152   10.828   1.4262   12.803   0.5527 -1.974982 1.529521 
1 1 1   -7   21   27 f   20.682   0.5703  438.272   22.131  408.294   37.945  453.726   27.245   20.110   0.9434   21.254   0.6409 -1.143871 1.140556 
1 1 1   -7   21   28 o   36.630   0.6770  1372.66   47.280  1295.95   78.735  1415.93   59.127   35.760   1.1009   37.500   0.7884 -1.739887 1.354052 
1 1 1   -7   21   29 o   25.223   0.6116  659.212   29.356  579.724   48.044  706.569   37.083   23.940   1.0034   26.507   0.6995 -2.567394 1.223181 
1 1 1   -7   21   30 o   16.186   0.6140  269.271   19.022  246.274   31.117  282.992   24.036   15.601   0.9973   16.771   0.7166 -1.170241 1.228052 
1 1 1   -7   21   31 o   20.450   0.5713  420.552   22.303  425.955   37.738  417.651   27.648   20.525   0.9193   20.375   0.6785 0.1500835 1.142571 
1 1 1   -7   21   32 o   23.286   0.5843  547.333   25.962  547.073   43.830  547.473   32.223   23.249   0.9426   23.322   0.6908 -0.7335854E-01 1.168674 
1 1 1   -7   21   33 o   40.082   0.8202  1623.23   65.749   0.0000   0.0000  1623.23   65.749  ?   ?    40.082   0.8202      ?      ? 
1 1 1   -7   21   34 o   22.535   0.5766  510.577   25.987   0.0000   0.0000  510.577   25.987  ?   ?    22.535   0.5766      ?      ? 
1 1 1   -7   21   35 f   16.825   0.5928  284.898   19.947   0.0000   0.0000  284.898   19.947  ?   ?    16.825   0.5928      ?      ? 
1 1 1   -7   21   36 o   14.626   0.6264  220.291   17.152  209.186   29.656  225.874   21.025   14.301   1.0369   14.951   0.7031 -0.6500216 1.252791 
1 1 1   -7   21   37 o   18.333   0.5807  332.495   20.253  371.237   35.255  313.413   24.742   19.069   0.9244   17.597   0.7030 1.471798 1.161360 
1 1 1   -7   21   38 o   20.850   0.5804  429.070   23.131  488.803   39.991  399.039   28.355   21.862   0.9146   19.839   0.7147 2.022900 1.160732 
1 1 1   -7   21   39 o   16.526   0.5935  286.619   17.082  263.548   32.997  295.065   19.965   15.967   1.0333   17.086   0.5843 -1.118349 1.187024 
1 1 1   -7   21   40 o   20.789   0.5611  436.669   20.702  452.587   40.093  430.882   24.174   20.943   0.9572   20.635   0.5858 0.3082390 1.122188 
1 1 1   -7   21   41 o   8.3300   0.8283   75.236   11.638   71.159   22.492   76.727   13.600   8.0065   1.4584   8.6535   0.7858 -0.6469908 1.656597 
1 1 1   -7   21   42 o   11.266   0.6533  130.271   13.045  136.128   25.294  128.149   15.226   11.334   1.1158   11.197   0.6799 0.1372871 1.306632 
1 1 1   -7   21   43 o   5.0548   1.0397   29.773   10.318   26.156   21.233   30.891   11.806   4.8367   1.7314   5.2729   1.1518 -0.4362259 2.079492 
1 1 1   -7   21   44 o   4.6916   1.0214   25.849   10.040   21.061   19.759   27.515   11.657   4.4470   1.6576   4.9361   1.1939 -0.4890919 2.042782 
1 1 1   -7   21   45 o   6.4626   0.9437   45.467   10.682   54.303   21.163   42.447   12.373   6.6366   1.6107   6.2886   0.9838 0.3480396 1.887378 
1 1 1   -7   21   46 o   14.354   0.6215  200.995   15.570  262.005   32.359  182.616   17.761   15.455   1.0469   13.253   0.6701 2.202222 1.242934 
1 1 1   -7   22    1 o   26.713   0.4771  716.664   25.415  683.883   36.844  746.420   35.103   26.127   0.7051   27.300   0.6429 -1.172724 0.9542129 
1 1 1   -7   22    2 o   40.876   0.6988  1639.27   54.043  1565.85   65.762  1792.01   94.848   39.519   0.8320   42.232   1.1229 -2.712715 1.397583 
1 1 1   -7   22    3 o   38.880   0.6877  1493.90   50.289  1450.89   61.031  1584.85   88.754   38.044   0.8021   39.716   1.1173 -1.672142 1.375444 
1 1 1   -7   22    4 o   44.479   0.5973  1983.83   53.131  1976.85   75.139  1990.82   75.137   44.401   0.8461   44.558   0.8431 -0.1570702 1.194509 
1 1 1   -7   22    5 o   19.013   0.5231  370.620   18.707  388.752   23.170  336.668   31.706   19.704   0.5880   18.322   0.8653 1.381693 1.046128 
1 1 1   -7   22    6 o   10.829   0.5644  121.433   11.030  127.097   13.209  108.387   20.047   11.266   0.5862   10.392   0.9645 0.8742380 1.128726 
1 1 1   -7   22    7 o   68.528   1.1503  4745.97  157.655  4737.27  222.924  4754.68  222.992   68.464   1.6280   68.591   1.6255 -0.1268539 2.300603 
1 1 1   -7   22    8 o   53.357   0.9505  2874.76  101.104  3135.18  142.805  2613.04  143.162   55.804   1.2795   50.911   1.4060 4.893757 1.901057 
1 1 1   -7   22    9 o   14.961   0.6129  224.768   18.197  262.635   26.194  189.443   25.299   16.183   0.8093   13.739   0.9207 2.444451 1.225840 
1 1 1   -7   22   10 o   72.033   1.7080  5257.02  246.068   0.0000   0.0000  5257.02  246.068  ?   ?    72.033   1.7080      ?      ? 
1 1 1   -7   22   11 o   15.709   0.8581  247.650   26.960   0.0000   0.0000  247.650   26.960  ?   ?    15.709   0.8581      ?      ? 
1 1 1   -7   22   12 o   29.711   0.7093  885.032   42.145   0.0000   0.0000  885.032   42.145  ?   ?    29.711   0.7093      ?      ? 
1 1 1   -7   22   13 o   21.612   0.5714  468.051   22.887  466.815   27.583  470.783   41.007   21.581   0.6391   21.644   0.9473 -0.6217766E-01 1.142731 
1 1 1   -7   22   14 o   26.789   0.6029  730.258   29.958  747.052   36.374  694.838   52.824   27.297   0.6663   26.282   1.0050 1.014744 1.205753 
1 1 1   -7   22   15 o   18.228   0.6581  333.376   23.805  393.351   34.618  279.571   32.789   19.786   0.8748   16.670   0.9834 3.115751 1.316225 
1 1 1   -7   22   16 o   24.263   0.6559  591.893   31.818  613.255   45.378  571.232   44.626   24.695   0.9188   23.831   0.9363 0.8636780 1.311782 
1 1 1   -7   22   17 o   12.116   0.6123  137.238   13.132  170.005   26.606  126.685   15.100   12.993   1.0239   11.238   0.6718 1.754552 1.224586 
1 1 1   -7   22   18 o   8.0506   0.7993   60.635   10.779   74.237   23.671   57.076   12.108   8.5623   1.3823   7.5389   0.8030 1.023444 1.598620 
1 1 1   -7   22   19 o   22.797   0.8694  522.533   39.639   0.0000   0.0000  522.533   39.639  ?   ?    22.797   0.8694      ?      ? 
1 1 1   -7   22   20 o   31.331   0.7035  985.543   44.080   0.0000   0.0000  985.543   44.080  ?   ?    31.331   0.7035      ?      ? 
1 1 1   -7   22   21 o   12.609   0.6489  159.551   16.364   0.0000   0.0000  159.551   16.364  ?   ?    12.609   0.6489      ?      ? 
1 1 1   -7   22   22 o   3.7739   1.2069   14.088   10.294   0.0000   0.0000   14.088   10.294  ?   ?    3.7739   1.2069      ?      ? 
1 1 1   -7   22   23 o   26.346   0.6661  696.876   35.100   0.0000   0.0000  696.876   35.100  ?   ?    26.346   0.6661      ?      ? 
1 1 1   -7   22   24 o   22.193   0.5382  493.964   23.887   0.0000   0.0000  493.964   23.887  ?   ?    22.193   0.5382      ?      ? 
1 1 1   -7   22   25 o   19.614   0.5370  385.882   21.067   0.0000   0.0000  385.882   21.067  ?   ?    19.614   0.5370      ?      ? 
1 1 1   -7   22   26 o   18.737   0.5396  352.209   20.221   0.0000   0.0000  352.209   20.221  ?   ?    18.737   0.5396      ?      ? 
1 1 1   -7   22   27 o   10.544   0.6311  111.678   13.309   0.0000   0.0000  111.678   13.309  ?   ?    10.544   0.6311      ?      ? 
1 1 1   -7   22   28 o   26.310   0.5681  694.788   29.895   0.0000   0.0000  694.788   29.895  ?   ?    26.310   0.5681      ?      ? 
1 1 1   -7   22   29 o   27.020   0.7362  734.884   39.784   0.0000   0.0000  734.884   39.784  ?   ?    27.020   0.7362      ?      ? 
1 1 1   -7   22   30 o   35.924   0.6758  1316.36   46.419  1270.20   77.263  1342.44   58.068   35.362   1.0925   36.487   0.7957 -1.125008 1.351548 
1 1 1   -7   22   31 o   21.823   0.5986  479.817   25.317  485.766   41.351  476.250   32.019   21.905   0.9439   21.742   0.7364 0.1636505 1.197112 
1 1 1   -7   22   32 o   26.362   0.6029  706.014   30.073  692.583   51.401  713.004   37.082   26.121   0.9839   26.602   0.6970 -0.4806099 1.205738 
1 1 1   -7   22   33 o   12.155   0.7889  149.271   19.178   0.0000   0.0000  149.271   19.178  ?   ?    12.155   0.7889      ?      ? 
1 1 1   -7   22   34 o   10.845   0.8469  119.141   18.369   0.0000   0.0000  119.141   18.369  ?   ?    10.845   0.8469      ?      ? 
1 1 1   -7   22   35 o   3.9145   1.3811   14.261   13.464   0.0000   0.0000   14.261   13.464  ?   ?    3.9145   1.3811      ?      ? 
1 1 1   -7   22   36 f   12.189   0.6835  153.744   15.539  146.775   27.072  157.168   18.976   11.929   1.1347   12.449   0.7622 -0.5196857 1.366924 
1 1 1   -7   22   37 o   24.302   0.6059  603.353   27.898  598.797   47.653  605.729   34.412   24.155   0.9864   24.448   0.7038 -0.2937050 1.211733 
1 1 1   -7   22   38 f   9.4106   0.7558   95.389   12.415   83.746   23.514   99.890   14.620   8.9110   1.3194   9.9102   0.7376 -0.9991875 1.511540 
1 1 1   -7   22   39 o   9.7654   0.7177  100.270   12.266   95.349   23.675  102.076   14.341   9.5152   1.2441   10.016   0.7159 -0.5003462 1.435363 
1 1 1   -7   22   40 o   9.6778   0.6679   83.468   11.822  134.494   23.248   65.672   13.729   11.367   1.0227   7.9890   0.8593 3.377517 1.335730 
1 1 1   -7   22   41 o   9.8135   0.7436  107.658   12.308   88.141   23.909  114.694   14.356   9.0293   1.3240   10.598   0.6773 -1.568331 1.487156 
1 1 1   -7   22   42 o   5.0458   0.9858   31.421   10.121   19.069   19.949   35.702   11.745   4.3750   1.6581   5.7166   1.0665 -1.341605 1.971511 
1 1 1   -7   22   43 o   8.7075   0.7657   81.341   11.702   81.115   22.632   81.423   13.672   8.5538   1.3229   8.8613   0.7714 -0.3075171 1.531412 
1 1 1   -7   22   44 o   7.9675   0.8482   71.443   11.326   69.234   22.053   72.234   13.200   7.6281   1.4990   8.3070   0.7945 -0.6789136 1.696499 
1 1 1   -7   22   45 o   11.197   0.6647  132.619   13.153  139.347   25.521  130.185   15.348   11.204   1.1389   11.189   0.6858 0.1543713E-01 1.329466 
1 1 1   -7   23    1 o   25.999   0.5187  676.755   24.557  675.585   29.202  679.581   45.379   25.974   0.5622   26.025   0.8718 -0.5118561E-01 1.037361 
1 1 1   -7   23    2 o   33.844   0.5863  1160.61   35.446  1175.31   41.775  1122.83   66.982   34.255   0.6098   33.434   1.0017 0.8201981 1.172698 
1 1 1   -7   23    3 o   32.283   0.5830  1073.49   33.233  1107.56   39.104  984.893   63.061   33.254   0.5879   31.312   1.0070 1.942287 1.166049 
1 1 1   -7   23    4 o   54.260   0.7925  3000.78   75.000  3043.97   87.265  2878.70  146.711   55.094   0.7920   53.425   1.3730 1.668415 1.585078 
1 1 1   -7   23    5 o   23.102   0.5007  530.722   20.510  525.870   23.932  544.141   39.798   22.917   0.5221   23.287   0.8545 -0.3700333 1.001404 
1 1 1   -7   23    6 o   37.211   0.6610  1418.39   45.790  1471.14   55.990  1311.85   79.570   38.307   0.7308   36.115   1.1016 2.191643 1.321986 
1 1 1   -7   23    7 o   36.289   0.7379  1324.46   53.515  1385.66   75.857  1263.81   75.509   37.128   1.0216   35.450   1.0650 1.677948 1.475729 
1 1 1   -7   23    8 o   31.169   0.6921  978.906   42.983  1074.88   60.717  882.495   60.856   32.712   0.9281   29.626   1.0271 3.086481 1.384266 
1 1 1   -7   23    9 o   20.436   0.8575  419.310   35.047   0.0000   0.0000  419.310   35.047  ?   ?    20.436   0.8575      ?      ? 
1 1 1   -7   23   10 o   45.810   1.2128  2116.13  111.118   0.0000   0.0000  2116.13  111.118  ?   ?    45.810   1.2128      ?      ? 
1 1 1   -7   23   11 o   10.615   0.9174  113.233   19.476   0.0000   0.0000  113.233   19.476  ?   ?    10.615   0.9174      ?      ? 
1 1 1   -7   23   12 o   27.892   0.9457  782.257   52.753   0.0000   0.0000  782.257   52.753  ?   ?    27.892   0.9457      ?      ? 
1 1 1   -7   23   13 o   18.025   0.6673  332.901   23.606  380.771   32.147  276.887   34.774   19.470   0.8256   16.580   1.0487 2.889614 1.334624 
1 1 1   -7   23   14 o   18.643   0.6366  349.638   23.711  354.039   32.926  344.898   34.175   18.767   0.8772   18.518   0.9227 0.2489624 1.273158 
1 1 1   -7   23   15 o   5.7671   1.0304   26.250   11.860   61.905   22.383   12.331   13.985   7.6818   1.5107   3.8525   1.4016 3.829260 2.060791 
1 1 1   -7   23   16 o   32.519   0.6031  1022.03   37.773  1212.01   64.578  923.216   46.571   34.714   0.9302   30.325   0.7679 4.388958 1.206162 
1 1 1   -7   23   17 o   24.230   0.5581  572.564   25.667  643.782   44.991  538.201   31.252   25.300   0.8891   23.161   0.6747 2.139158 1.116139 
1 1 1   -7   23   18 o   47.456   0.7519  2240.76   68.047  2377.95  116.651  2170.00   83.778   48.481   1.2031   46.431   0.9022 2.050541 1.503755 
1 1 1   -7   23   19 o   38.718   0.6210  1471.70   42.549  1588.91   83.790  1430.98   49.391   39.676   1.0559   37.760   0.6540 1.915329 1.242061 
1 1 1   -7   23   20 o   30.590   0.6054  933.032   34.994  965.626   60.834  916.913   42.781   30.959   0.9825   30.222   0.7078 0.7369862 1.210886 
1 1 1   -7   23   21 o   24.361   0.5729  584.703   26.096  630.675   46.747  563.891   31.453   25.020   0.9342   23.702   0.6635 1.318316 1.145850 
1 1 1   -7   23   22 o   15.140   0.5995  233.371   14.404  226.741   32.269  235.021   16.096   14.971   1.0777   15.309   0.5257 -0.3380003 1.199079 
1 1 1   -7   23   23 o   7.7232   0.7999   42.849   9.4287   92.729   25.767   35.137   10.131   9.5409   1.3503   5.9055   0.8578 3.635410 1.599757 
1 1 1   -7   23   24 o   27.832   0.5504  747.669   26.883  847.097   54.207  715.239   30.958   28.969   0.9356   26.696   0.5798 2.273117 1.100711 
1 1 1   -7   23   25 o   6.2454   1.0453   37.499   9.5987   44.532   26.367   36.424   10.306   6.4798   1.9068   6.0109   0.8573 0.4688783 2.090660 
1 1 1   -7   23   26 o   25.937   0.5604  675.115   29.071   0.0000   0.0000  675.115   29.071  ?   ?    25.937   0.5604      ?      ? 
1 1 1   -7   23   27 o   23.010   0.5499  531.339   25.305   0.0000   0.0000  531.339   25.305  ?   ?    23.010   0.5499      ?      ? 
1 1 1   -7   23   28 o   16.621   0.5559  277.346   18.478   0.0000   0.0000  277.346   18.478  ?   ?    16.621   0.5559      ?      ? 
1 1 1   -7   23   29 o   18.624   0.5574  348.294   20.763   0.0000   0.0000  348.294   20.763  ?   ?    18.624   0.5574      ?      ? 
1 1 1   -7   23   30 o   7.3919   1.0892   55.569   16.103   0.0000   0.0000   55.569   16.103  ?   ?    7.3919   1.0892      ?      ? 
1 1 1   -7   23   31 o   5.8655   1.3542   36.739   15.565   0.0000   0.0000   36.739   15.565  ?   ?    5.8655   1.3542      ?      ? 
1 1 1   -7   23   32 o   3.8105   1.3966   12.324   13.922   0.0000   0.0000   12.324   13.922  ?   ?    3.8105   1.3966      ?      ? 
1 1 1   -7   23   33 o   14.008   0.7509  198.262   21.038   0.0000   0.0000  198.262   21.038  ?   ?    14.008   0.7509      ?      ? 
1 1 1   -7   23   34 o   19.226   0.7015  373.584   26.973   0.0000   0.0000  373.584   26.973  ?   ?    19.226   0.7015      ?      ? 
1 1 1   -7   23   35 o   15.179   0.7099  233.238   21.549   0.0000   0.0000  233.238   21.549  ?   ?    15.179   0.7099      ?      ? 
1 1 1   -7   23   36 f   11.858   0.7871  142.968   18.666   0.0000   0.0000  142.968   18.666  ?   ?    11.858   0.7871      ?      ? 
1 1 1   -7   23   37 o   12.200   0.6754  149.697   15.511  163.323   27.441  143.300   18.803   12.546   1.0936   11.854   0.7931 0.6921177 1.350891 
1 1 1   -7   23   38 f   10.558   0.7485  118.958   13.243  109.473   26.955  121.975   15.204   10.162   1.3263   10.954   0.6940 -0.7927399 1.496908 
1 1 1   -7   23   39 o   10.870   0.7020  124.790   13.248  118.161   25.838  127.155   15.431   10.567   1.2226   11.173   0.6905 -0.6058502 1.404096 
1 1 1   -7   23   40 f   4.5308   0.9512   25.006   10.461  -1.6249   20.905   33.901   12.082   3.4835   1.5365   5.5781   1.1219 -2.094532 1.902444 
1 1 1   -7   23   41 o   7.2270   0.8366   46.134   10.771   97.182   20.717   27.224   12.609   9.5464   1.0851   4.9076   1.2736 4.638775 1.673141 
1 1 1   -7   23   42 o   12.462   0.6097  153.328   13.759  184.435   26.600  141.965   16.077   13.177   1.0094   11.748   0.6842 1.428678 1.219422 
1 1 1   -7   23   43 f   3.7718   0.8171   14.939   9.3991 -25.9005   18.681   28.781   10.876   2.4809   1.2038   5.0626   1.1052 -2.581768 1.634196 
1 1 1   -7   23   44 o   4.0266   1.0280   15.734   9.5009   25.150   18.952   12.573   10.980   4.5826   1.6362   3.4706   1.2448 1.112012 2.055918 
1 1 1   -7   24    1 o   37.813   0.6120  1423.30   41.559  1407.54   48.854  1464.56   79.060   37.472   0.6519   38.154   1.0361 -0.6816444 1.224083 
1 1 1   -7   24    2 o   15.704   0.4909  243.697   13.887  239.175   16.329  255.518   26.401   15.453   0.5283   15.954   0.8274 -0.5009365 0.9817026 
1 1 1   -7   24    3 o   25.256   0.5181  631.483   23.450  621.310   27.496  658.626   44.912   24.904   0.5520   25.608   0.8769 -0.7031078 1.036222 
1 1 1   -7   24    4 o   10.144   0.5133  101.932   9.1206  100.592   10.562  105.861   18.087   10.022   0.5270   10.266   0.8809 -0.2443724 1.026501 
1 1 1   -7   24    5 o   18.718   0.5276  357.110   18.482  368.150   22.665  335.200   31.929   19.168   0.5912   18.268   0.8739 0.8999271 1.055117 
1 1 1   -7   24    6 o   18.740   0.6022  352.160   22.545  364.199   32.813  341.396   31.029   19.042   0.8616   18.438   0.8414 0.6038780 1.204301 
1 1 1   -7   24    7 o   8.7662   0.7077   75.439   12.256   91.951   19.133   63.948   15.961   9.5600   1.0007   7.9724   1.0010 1.587537 1.415420 
1 1 1   -7   24    8 o   31.608   0.6936  1005.65   43.816  1043.51   61.790  967.360   62.143   32.211   0.9592   31.005   1.0021 1.205647 1.387180 
1 1 1   -7   24    9 o   17.387   0.8502  303.709   29.563   0.0000   0.0000  303.709   29.563  ?   ?    17.387   0.8502      ?      ? 
1 1 1   -7   24   10 o   27.791   0.9408  776.909   52.294   0.0000   0.0000  776.909   52.294  ?   ?    27.791   0.9408      ?      ? 
1 1 1   -7   24   11 o   20.539   0.8760  424.041   35.986   0.0000   0.0000  424.041   35.986  ?   ?    20.539   0.8760      ?      ? 
1 1 1   -7   24   12 o   28.820   0.9398  835.443   54.171  835.443   54.171   0.0000   0.0000   28.820   0.9398  ?   ?       ?      ? 
1 1 1   -7   24   13 o   35.121   1.0224  1242.06   71.813  1242.06   71.813   0.0000   0.0000   35.121   1.0224  ?   ?       ?      ? 
1 1 1   -7   24   14 o   29.792   0.9549  893.287   56.896  893.287   56.896   0.0000   0.0000   29.792   0.9549  ?   ?       ?      ? 
1 1 1   -7   24   15 f   22.826   0.5631  496.519   24.772  626.902   42.542  429.633   30.470   24.968   0.8519   20.684   0.7366 4.283869 1.126182 
1 1 1   -7   24   16 o   7.8806   0.8952   74.517   8.8094   50.923   23.488   78.379   9.5030   6.9185   1.7078   8.8426   0.5373 -1.924060 1.790347 
1 1 1   -7   24   17 o   5.8326   0.9605   33.845   7.8880   35.876   22.688   33.566   8.4129   5.8843   1.7778   5.7809   0.7276 0.1033907 1.920932 
1 1 1   -7   24   18 o   46.207   0.6855  2080.48   56.469  2306.41  110.537  2000.70   65.687   47.778   1.1568   44.636   0.7358 3.142677 1.370963 
1 1 1   -7   24   19 o   13.616   0.5828  181.733   12.821  194.647   28.738  178.524   14.325   13.888   1.0346   13.345   0.5367 0.5432453 1.165561 
1 1 1   -7   24   20 o   6.5589   0.9558   45.255   8.6630   43.282   23.625   45.562   9.3116   6.3838   1.7823   6.7340   0.6914 -0.3501854 1.911667 
1 1 1   -7   24   21 o   27.161   0.5498  721.959   26.095  784.297   52.480  701.484   30.076   27.880   0.9412   26.442   0.5687 1.437746 1.099667 
1 1 1   -7   24   22 o   6.7758   0.9286   39.065   8.8950   61.582   24.774   35.733   9.5304   7.5942   1.6760   5.9575   0.7999 1.636703 1.857101 
1 1 1   -7   24   23 o   4.9126   0.8796   33.468   8.2934 -12.0184   24.498   39.355   8.8138   3.5688   1.6120   6.2564   0.7044 -2.687565 1.759136 
1 1 1   -7   24   24 o   18.745   0.5639  344.696   17.581  370.624   37.894  337.585   19.846   19.147   0.9896   18.343   0.5409 0.8034134 1.127772 
1 1 1   -7   24   25 o   10.567   0.7606  114.191   11.647  111.596   29.260  114.679   12.696   10.446   1.4005   10.687   0.5940 -0.2407150 1.521240 
1 1 1   -7   24   26 o   24.022   0.5636  575.356   23.163  593.250   47.465  569.763   26.537   24.218   0.9800   23.825   0.5569 0.3923130 1.127145 
1 1 1   -7   24   27 o   10.162   0.8376  110.465   12.032   97.583   30.282  112.880   13.111   9.7256   1.5568   10.598   0.6186 -0.8724184 1.675196 
1 1 1   -7   24   28 o   12.675   0.7047  157.212   13.660  171.679   32.990  154.218   15.007   12.962   1.2725   12.388   0.6057 0.5744114 1.409346 
1 1 1   -7   24   29 o   33.297   0.6103  1102.05   35.435  1160.22   70.907  1082.69   40.910   33.784   1.0494   32.809   0.6235 0.9755592 1.220631 
1 1 1   -7   24   30 o   16.996   0.6479  274.968   20.872  349.196   37.380  241.344   25.159   18.538   1.0082   15.454   0.8140 3.083796 1.295762 
1 1 1   -7   24   31 o   21.800   0.6301  476.462   26.071  498.425   44.978  465.348   31.995   22.130   1.0162   21.470   0.7451 0.6600056 1.260139 
1 1 1   -7   24   32 o   13.630   0.8253  188.169   22.497   0.0000   0.0000  188.169   22.497  ?   ?    13.630   0.8253      ?      ? 
1 1 1   -7   24   33 o   15.394   0.7265  239.774   22.369   0.0000   0.0000  239.774   22.369  ?   ?    15.394   0.7265      ?      ? 
1 1 1   -7   24   34 o   16.572   0.9236  280.453   30.613   0.0000   0.0000  280.453   30.613  ?   ?    16.572   0.9236      ?      ? 
1 1 1   -7   24   35 o   11.522   1.0575  136.850   24.370   0.0000   0.0000  136.850   24.370  ?   ?    11.522   1.0575      ?      ? 
1 1 1   -7   24   36 o   9.6432   0.8764   95.248   16.903   0.0000   0.0000   95.248   16.903  ?   ?    9.6432   0.8764      ?      ? 
1 1 1   -7   24   37 o   8.7494   0.7793   78.151   13.638   0.0000   0.0000   78.151   13.638  ?   ?    8.7494   0.7793      ?      ? 
1 1 1   -7   24   38 o   11.812   0.6816  142.041   16.103   0.0000   0.0000  142.041   16.103  ?   ?    11.812   0.6816      ?      ? 
1 1 1   -7   24   39 o   6.8072   0.9301   48.162   12.663   0.0000   0.0000   48.162   12.663  ?   ?    6.8072   0.9301      ?      ? 
1 1 1   -7   24   40 o   17.900   0.5968  326.819   21.367   0.0000   0.0000  326.819   21.367  ?   ?    17.900   0.5968      ?      ? 
1 1 1   -7   24   41 o   11.721   0.6731  141.164   15.780   0.0000   0.0000  141.164   15.780  ?   ?    11.721   0.6731      ?      ? 
1 1 1   -7   24   42 o   10.077   0.7368  105.484   14.848   0.0000   0.0000  105.484   14.848  ?   ?    10.077   0.7368      ?      ? 
1 1 1   -7   24   43 o   7.7877   0.8761   64.406   13.646   0.0000   0.0000   64.406   13.646  ?   ?    7.7877   0.8761      ?      ? 
1 1 1   -7   24   44 o   13.156   0.6519  179.843   17.151   0.0000   0.0000  179.843   17.151  ?   ?    13.156   0.6519      ?      ? 
1 1 1   -7   25    1 o   41.036   0.6729  1689.07   55.224  1689.07   55.224   0.0000   0.0000   41.036   0.6729  ?   ?       ?      ? 
1 1 1   -7   25    2 o   30.591   0.5839  937.933   35.727  937.933   35.727   0.0000   0.0000   30.591   0.5839  ?   ?       ?      ? 
1 1 1   -7   25    3 o   29.124   0.5667  850.054   33.007  850.054   33.007   0.0000   0.0000   29.124   0.5667  ?   ?       ?      ? 
1 1 1   -7   25    4 o   14.300   0.4935  204.829   14.115  204.829   14.115   0.0000   0.0000   14.300   0.4935  ?   ?       ?      ? 
1 1 1   -7   25    5 o   10.255   0.5410   99.300   10.358   89.347   12.327  123.205   19.104   9.4388   0.6530   11.072   0.8627 -1.633231 1.081964 
1 1 1   -7   25    6 o   23.091   0.6294  536.152   29.063  528.040   41.306  544.106   40.900   22.917   0.9012   23.266   0.8790 -0.3491077 1.258876 
1 1 1   -7   25    7 o   20.461   0.6221  420.804   25.454  412.108   35.922  429.573   36.073   20.248   0.8871   20.674   0.8724 -0.4263382 1.244184 
1 1 1   -7   25    8 o   26.647   0.9350  714.130   49.827   0.0000   0.0000  714.130   49.827  ?   ?    26.647   0.9350      ?      ? 
1 1 1   -7   25    9 o   12.775   0.8627  164.010   22.041   0.0000   0.0000  164.010   22.041  ?   ?    12.775   0.8627      ?      ? 
1 1 1   -7   25   10 o   14.708   0.8647  217.431   25.435   0.0000   0.0000  217.431   25.435  ?   ?    14.708   0.8647      ?      ? 
1 1 1   -7   25   11 o   7.2384   1.0704   52.835   15.496   0.0000   0.0000   52.835   15.496  ?   ?    7.2384   1.0704      ?      ? 
1 1 1   -7   25   12 o   18.718   0.8726  352.457   32.665  352.457   32.665   0.0000   0.0000   18.718   0.8726  ?   ?       ?      ? 
1 1 1   -7   25   13 o   34.999   1.0232  1235.57   71.625  1235.57   71.625   0.0000   0.0000   34.999   1.0232  ?   ?       ?      ? 
1 1 1   -7   25   14 o   44.882   1.1914  2038.38  106.941  2038.38  106.941   0.0000   0.0000   44.882   1.1914  ?   ?       ?      ? 
1 1 1   -7   25   15 o   26.376   0.6827  702.924   35.853  776.786   50.628  628.620   50.779   27.781   0.9112   24.971   1.0167 2.809298 1.365314 
1 1 1   -7   25   16 o   18.150   0.5608  312.547   19.273  388.809   34.526  278.026   23.229   19.658   0.8781   16.642   0.6979 3.016304 1.121696 
1 1 1   -7   25   17 o   12.330   0.5938  140.998   12.000  174.554   27.241  132.919   13.366   13.148   1.0359   11.511   0.5806 1.636553 1.187525 
1 1 1   -7   25   18 f   22.081   0.5225  463.701   20.489  548.579   40.932  435.325   23.667   23.332   0.8772   20.831   0.5681 2.501001 1.045069 
1 1 1   -7   25   19 o   34.962   0.6000  1214.83   37.061  1266.79   72.568  1196.50   43.106   35.403   1.0249   34.522   0.6243 0.8807106 1.200079 
1 1 1   -7   25   20 o   15.791   0.5702  236.264   14.927  278.156   32.997  225.484   16.738   16.591   0.9944   14.991   0.5583 1.599739 1.140406 
1 1 1   -7   25   21 o   27.097   0.5501  716.031   26.139  787.530   52.422  692.371   30.156   27.929   0.9385   26.266   0.5741 1.662985 1.100143 
1 1 1   -7   25   22 o   9.4038   0.7237   76.673   10.483  110.938   26.662   70.407   11.401   10.438   1.2772   8.3693   0.6811 2.068931 1.447433 
1 1 1   -7   25   23 f   24.954   0.5497  604.510   23.781  672.579   48.657  583.147   27.258   25.803   0.9428   24.104   0.5654 1.698774 1.099389 
1 1 1   -7   25   24 o   17.812   0.5821  315.314   17.081  327.789   37.003  311.935   19.256   17.993   1.0282   17.631   0.5461 0.3626347 1.164240 
1 1 1   -7   25   25 o   19.147   0.5602  347.318   18.139  411.977   39.040  329.518   20.484   20.178   0.9674   18.116   0.5653 2.061941 1.120482 
1 1 1   -7   25   26 o   22.430   0.5752  506.025   21.660  510.289   45.353  504.765   24.653   22.438   1.0106   22.422   0.5497 0.1594353E-01 1.150477 
1 1 1   -7   25   27 o   13.114   0.6517  155.130   13.673  207.077   32.554  144.002   15.067   14.261   1.1414   11.967   0.6295 2.293716 1.303496 
1 1 1   -7   25   28 o   5.2329   1.1193   28.138   9.9730   22.252   28.322   28.971   10.655   5.2177   1.9761   5.2480   1.0518 -0.3031397E-01 2.238635 
1 1 1   -7   25   29 o   6.5020   1.0618   33.332   10.605   68.689   27.556   27.184   11.491   7.9428   1.7789   5.0612   1.1600 2.881555 2.123680 
1 1 1   -7   25   30 o   23.676   0.5681  539.733   23.291  622.303   48.087  514.424   26.622   24.740   0.9719   22.612   0.5887 2.128115 1.136252 
1 1 1   -7   25   31 o   20.831   0.7476  438.718   31.146   0.0000   0.0000  438.718   31.146  ?   ?    20.831   0.7476      ?      ? 
1 1 1   -7   25   32 o   12.927   0.8661  170.010   22.393   0.0000   0.0000  170.010   22.393  ?   ?    12.927   0.8661      ?      ? 
1 1 1   -7   25   33 o   15.318   1.1722  242.820   35.913   0.0000   0.0000  242.820   35.913  ?   ?    15.318   1.1722      ?      ? 
1 1 1   -7   25   34 o   5.9486   1.1537   40.924   14.496   26.978   23.521   49.466   18.407   5.1634   1.8250   6.7338   1.4119 -1.570414 2.307399 
1 1 1   -7   25   35 f   4.5643   1.1536   20.439   13.260   19.570   20.228   21.093   17.559   4.5674   1.6820   4.5613   1.5793 0.6126881E-02 2.307238 
1 1 1   -7   25   36 o   11.700   0.7080  146.024   15.327  129.191   26.452  154.531   18.805   11.094   1.1921   12.306   0.7640 -1.211942 1.415961 
1 1 1   -7   25   37 o   25.918   0.5731  671.729   26.452  728.152   51.482  651.490   30.833   26.495   0.9715   25.340   0.6084 1.155443 1.146299 
1 1 1   -7   25   38 o   27.084   0.5928  754.374   28.152  763.175   55.118  751.268   32.746   26.985   1.0213   27.183   0.6023 -0.1978188 1.185645 
1 1 1   -7   25   39 o   11.089   0.6885  131.672   13.110  124.891   25.916  134.004   15.197   10.744   1.2061   11.435   0.6645 -0.6908112 1.377037 
1 1 1   -7   25   40 o   4.0055   1.0462   14.417   9.8320   21.738   19.957   12.070   11.298   4.5124   1.6691   3.4985   1.2618 1.013876 2.092361 
1 1 1   -7   25   41 o   3.3971   1.2659   11.033   11.522   0.0000   0.0000   11.033   11.522  ?   ?    3.3971   1.2659      ?      ? 
1 1 1   -7   25   42 o   3.9982   1.2723   18.263   11.452   0.0000   0.0000   18.263   11.452  ?   ?    3.9982   1.2723      ?      ? 
1 1 1   -7   25   43 o   7.4690   0.8961   59.907   13.385   0.0000   0.0000   59.907   13.385  ?   ?    7.4690   0.8961      ?      ? 
1 1 1   -7   26    1 o   47.828   0.7041  2264.57   60.109  2218.86   70.254  2389.46  116.124   47.014   0.7472   48.642   1.1937 -1.628086 1.408222 
1 1 1   -7   26    2 o   5.3585   0.7452   28.825   7.9861   28.825   7.9861   0.0000   0.0000   5.3585   0.7452  ?   ?       ?      ? 
1 1 1   -7   26    3 o   18.240   0.5092  333.317   18.577  333.317   18.577   0.0000   0.0000   18.240   0.5092  ?   ?       ?      ? 
1 1 1   -7   26    4 o   25.172   0.5294  634.884   26.652  634.884   26.652   0.0000   0.0000   25.172   0.5294  ?   ?       ?      ? 
1 1 1   -7   26    5 o   17.429   0.8802  305.501   30.682  305.501   30.682   0.0000   0.0000   17.429   0.8802  ?   ?       ?      ? 
1 1 1   -7   26    6 o   36.069   1.0541  1311.85   76.039  1311.85   76.039   0.0000   0.0000   36.069   1.0541  ?   ?       ?      ? 
1 1 1   -7   26    7 o   42.750   1.1586  1846.73   99.064  1846.73   99.064   0.0000   0.0000   42.750   1.1586  ?   ?       ?      ? 
1 1 1   -7   26    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   26    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   26   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   26   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   26   12 o   25.572   0.9093  658.118   46.505  658.118   46.505   0.0000   0.0000   25.572   0.9093  ?   ?       ?      ? 
1 1 1   -7   26   13 o   10.201   1.0271  104.928   20.955  104.928   20.955   0.0000   0.0000   10.201   1.0271  ?   ?       ?      ? 
1 1 1   -7   26   14 o   37.348   1.0630  1408.92   79.404  1408.92   79.404   0.0000   0.0000   37.348   1.0630  ?   ?       ?      ? 
1 1 1   -7   26   15 o   19.102   0.6586  368.731   24.993  423.551   35.750  316.326   34.954   20.503   0.8718   17.700   0.9874 2.803036 1.317172 
1 1 1   -7   26   16 o   8.1223   0.9350   65.575   14.438   93.447   22.750   46.777   18.683   9.5988   1.1850   6.6457   1.4467 2.953044 1.870073 
1 1 1   -7   26   17 o   31.284   0.6147  959.486   37.086  1086.12   62.768  891.568   45.967   32.801   0.9568   29.767   0.7721 3.033909 1.229471 
1 1 1   -7   26   18 o   23.753   0.5311  533.402   22.415  643.177   44.906  496.976   25.868   25.254   0.8891   22.253   0.5812 3.001268 1.062226 
1 1 1   -7   26   19 o   18.505   0.5309  318.417   17.206  399.871   35.543  293.486   19.664   19.910   0.8926   17.100   0.5750 2.809458 1.061746 
1 1 1   -7   26   20 o   19.729   0.5410  366.239   18.444  443.509   38.625  343.416   20.992   20.961   0.9214   18.498   0.5674 2.462269 1.082080 
1 1 1   -7   26   21 o   37.679   0.6249  1402.15   41.653  1497.67   81.825  1368.75   48.392   38.451   1.0640   36.906   0.6556 1.545563 1.249776 
1 1 1   -7   26   22 o   17.666   0.5550  297.479   16.594  346.607   35.534  283.777   18.766   18.518   0.9594   16.815   0.5580 1.702803 1.109922 
1 1 1   -7   26   23 o   17.579   0.5763  305.480   16.771  322.510   36.217  300.832   18.922   17.845   1.0148   17.312   0.5465 0.5325260 1.152569 
1 1 1   -7   26   24 o   16.469   0.5890  265.876   15.932  287.629   34.978  260.181   17.896   16.840   1.0385   16.097   0.5559 0.7426300 1.177949 
1 1 1   -7   26   25 o   18.051   0.6028  335.122   17.662  318.605   38.152  339.628   19.926   17.710   1.0771   18.392   0.5417 -0.6819305 1.205651 
1 1 1   -7   26   26 o   18.440   0.5874  334.223   17.933  360.464   38.905  327.144   20.207   18.835   1.0328   18.045   0.5599 0.7904835 1.174814 
1 1 1   -7   26   27 f   29.080   0.5892  851.506   29.639  861.819   59.448  848.095   34.192   29.118   1.0208   29.043   0.5886 0.7530975E-01 1.178377 
1 1 1   -7   26   28 o   9.1161   0.8465   73.094   11.731  105.152   30.253   67.421   12.727   10.063   1.5032   8.1690   0.7790 1.894065 1.693030 
1 1 1   -7   26   29 o   8.7206   0.8448   65.859   11.661   99.762   28.786   59.204   12.754   9.7955   1.4693   7.6456   0.8341 2.149891 1.689580 
1 1 1   -7   26   30 o   12.562   0.7393  159.192   14.245  165.012   33.763  157.932   15.712   12.609   1.3388   12.515   0.6277 0.9405994E-01 1.478695 
1 1 1   -7   26   31 o   16.983   0.7762  292.592   26.365   0.0000   0.0000  292.592   26.365  ?   ?    16.983   0.7762      ?      ? 
1 1 1   -7   26   32 o   23.759   0.7539  572.809   35.822   0.0000   0.0000  572.809   35.822  ?   ?    23.759   0.7539      ?      ? 
1 1 1   -7   26   33 o   18.535   0.7743  349.661   28.701   0.0000   0.0000  349.661   28.701  ?   ?    18.535   0.7743      ?      ? 
1 1 1   -7   26   34 o   10.202   0.9272  101.886   17.832  134.985   32.444   87.559   21.345   11.246   1.4424   9.1584   1.1653 2.087770 1.854371 
1 1 1   -7   26   35 o   4.4101   1.1928   16.984   13.965   14.264   25.528   18.146   16.682   4.5199   1.8261   4.3002   1.5352 0.2196212 2.385631 
1 1 1   -7   26   36 o   15.234   0.6354  233.009   18.271  259.894   32.285  220.340   22.162   15.792   1.0222   14.676   0.7551 1.115705 1.270829 
1 1 1   -7   26   37 o   3.7007   1.0271   9.1287   9.9855   16.975   19.537   6.3542   11.618   4.2891   1.6372   3.1123   1.2407 1.176795 2.054238 
1 1 1   -7   26   38 o   5.8389   1.0721   41.539   12.658   31.557   21.081   47.168   15.830   5.1856   1.7317   6.4923   1.2646 -1.306716 2.144278 
1 1 1   -7   26   39 o   3.1471   0.9375   4.8375   9.3103  -3.3157   19.096   7.3799   10.664   3.2165   1.4404   3.0778   1.2003 0.1387036 1.874970 
1 1 1   -7   26   40 o   5.0916   1.0539   27.911   10.254   39.046   20.604   24.246   11.822   5.5937   1.6951   4.5896   1.2528 1.004120 2.107808 
1 1 1   -7   26   41 o   5.1967   1.0408   32.203   10.438   33.017   20.788   31.929   12.069   5.1118   1.7195   5.2815   1.1731 -0.1696949 2.081578 
1 1 1   -7   26   42 o   6.0807   1.0257   39.165   10.948   61.343   22.514   32.297   12.529   6.9104   1.6515   5.2510   1.2168 1.659352 2.051372 
1 1 1   -7   27    1 o   20.716   0.4920  422.077   18.412  410.855   21.650  451.397   34.996   20.245   0.5347   21.186   0.8259 -0.9403667 0.9839061 
1 1 1   -7   27    2 o   31.346   0.5648  981.965   31.381  975.272   36.640  1000.39   60.796   31.184   0.5875   31.507   0.9648 -0.3222694 1.129588 
1 1 1   -7   27    3 o   17.940   0.4935  320.044   15.461  316.825   17.888  329.548   30.738   17.781   0.5030   18.099   0.8491 -0.3184071 0.9869479 
1 1 1   -7   27    4 o   25.738   0.5502  651.530   27.139  618.553   33.478  714.739   46.349   24.824   0.6743   26.652   0.8695 -1.827524 1.100350 
1 1 1   -7   27    5 o   17.886   0.6209  321.698   22.201  333.216   31.809  310.757   31.001   18.198   0.8740   17.573   0.8821 0.6249752 1.241707 
1 1 1   -7   27    6 o   22.479   0.6376  509.152   28.616  476.517   40.549  541.532   40.390   21.755   0.9319   23.202   0.8704 -1.446707 1.275200 
1 1 1   -7   27    7 o   15.810   0.8867  251.474   28.037   0.0000   0.0000  251.474   28.037  ?   ?    15.810   0.8867      ?      ? 
1 1 1   -7   27    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   27    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   27   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   27   11 o   25.965   0.9151  679.628   47.520  679.628   47.520   0.0000   0.0000   25.965   0.9151  ?   ?       ?      ? 
1 1 1   -7   27   12 f   16.054   0.8960  259.826   28.770  259.826   28.770   0.0000   0.0000   16.054   0.8960  ?   ?       ?      ? 
1 1 1   -7   27   13 o   44.044   1.1777  1967.13  103.736  1967.13  103.736   0.0000   0.0000   44.044   1.1777  ?   ?       ?      ? 
1 1 1   -7   27   14 o   8.3982   1.1237   71.451   18.874   71.451   18.874   0.0000   0.0000   8.3982   1.1237  ?   ?       ?      ? 
1 1 1   -7   27   15 o   2.9775   1.3754 -14.9713   19.191 -14.9713   19.191   0.0000   0.0000   2.9775   1.3754  ?   ?       ?      ? 
1 1 1   -7   27   16 o   10.478   1.2084  111.533   25.323  111.533   25.323   0.0000   0.0000   10.478   1.2084  ?   ?       ?      ? 
1 1 1   -7   27   17 o   44.067   1.1886  1972.21  104.753  1972.21  104.753   0.0000   0.0000   44.067   1.1886  ?   ?       ?      ? 
1 1 1   -7   27   18 f   20.082   0.9459  407.332   37.991  407.332   37.991   0.0000   0.0000   20.082   0.9459  ?   ?       ?      ? 
1 1 1   -7   27   19 o   9.8108   0.7073   85.456   11.492  119.763   26.319   77.375   12.774   10.852   1.2126   8.7695   0.7283 2.082607 1.414537 
1 1 1   -7   27   20 o   40.151   0.6452  1579.50   46.321  1736.74   90.036  1522.90   54.018   41.387   1.0877   38.914   0.6941 2.472839 1.290312 
1 1 1   -7   27   21 o   6.3578   0.9686   33.112   8.9617   59.277   24.561   29.094   9.6253   7.4283   1.6911   5.2873   0.9449 2.140977 1.937219 
1 1 1   -7   27   22 o   21.921   0.5457  461.154   20.773  531.598   42.721  439.341   23.773   22.925   0.9317   20.916   0.5683 2.009382 1.091377 
1 1 1   -7   27   23 o   4.9632   1.0882   18.987   8.4421   36.578   25.099   16.743   8.9644   5.9307   1.8832   3.9957   1.0911 1.935035 2.176424 
1 1 1   -7   27   24 o   16.459   0.5729  248.812   15.711  319.858   35.105  231.018   17.568   17.757   0.9885   15.162   0.5794 2.594976 1.145780 
1 1 1   -7   27   25 o   8.1413   0.8221   50.421   10.143   98.302   27.643   42.973   10.903   9.7628   1.4157   6.5198   0.8362 3.243026 1.644219 
1 1 1   -7   27   26 o   15.750   0.6233  247.112   15.582  258.125   35.492  244.482   17.342   15.904   1.1158   15.596   0.5560 0.3074760 1.246684 
1 1 1   -7   27   27 o   3.7138   1.0806   6.7158   8.7353   7.9801   26.808   6.5656   9.2396   4.4526   1.8433   2.9749   1.1282 1.477686 2.161152 
1 1 1   -7   27   28 o   28.515   0.5816  793.920   28.811  885.326   58.747  764.973   33.060   29.469   0.9967   27.561   0.5998 1.908049 1.163272 
1 1 1   -7   27   29 f   6.5339   1.0906   50.974   10.652   34.400   29.175   53.523   11.442   5.8028   2.0342   7.2649   0.7875 -1.462088 2.181299 
1 1 1   -7   27   30 o   17.873   0.5678  322.020   20.298   0.0000   0.0000  322.020   20.298  ?   ?    17.873   0.5678      ?      ? 
1 1 1   -7   27   31 o   22.043   0.5682  490.142   25.048   0.0000   0.0000  490.142   25.048  ?   ?    22.043   0.5682      ?      ? 
1 1 1   -7   27   32 o   3.6622   1.4395   9.3682   15.435   0.0000   0.0000   9.3682   15.435  ?   ?    3.6622   1.4395      ?      ? 
1 1 1   -7   27   33 o   9.1606   1.1541   98.008   19.402   72.580   31.152  114.123   24.799   7.8799   1.9793   10.441   1.1876 -2.561379 2.308218 
1 1 1   -7   27   34 o   4.9931   1.9714   21.225   29.071   21.225   29.071   0.0000   0.0000   4.9931   1.9714  ?   ?       ?      ? 
1 1 1   -7   27   35 o   7.9512   1.1509   75.815   16.061   60.729   30.388   81.663   18.920   7.0745   2.0372   8.8280   1.0716 -1.753499 2.301826 
1 1 1   -7   27   36 o   6.1809   1.1731   40.115   12.835   55.219   27.694   35.983   14.484   6.6979   1.9494   5.6639   1.3054 1.034006 2.346161 
1 1 1   -7   27   37 o   7.8411   1.0080   64.072   11.744   78.673   28.745   61.146   12.867   8.0157   1.8329   7.6665   0.8392 0.3492565 2.015904 
1 1 1   -7   27   38 o   13.097   0.6555  177.345   14.516  187.121   30.167  174.400   16.559   13.151   1.1470   13.043   0.6348 0.1074162 1.310915 
1 1 1   -7   27   39 o   6.3100   0.9823   38.738   11.049   69.918   22.052   28.287   12.767   7.6809   1.4893   4.9392   1.2814 2.741663 1.964665 
1 1 1   -7   27   40 o   7.2570   0.9514   61.900   11.672   59.076   22.874   62.894   13.571   6.8235   1.6859   7.6904   0.8823 -0.8668499 1.902869 
1 1 1   -7   27   41 o   8.4024   0.7686   71.705   11.907   96.643   22.665   62.198   13.993   9.2095   1.2305   7.5954   0.9212 1.614150 1.537106 
1 1 1   -7   28    1 o   19.377   0.5019  376.835   17.218  376.364   20.117  378.124   33.298   19.376   0.5191   19.379   0.8591 -0.3223419E-02 1.003770 
1 1 1   -7   28    2 o   8.8320   0.5616   76.883   8.3292   75.589   9.4472   81.399   17.651   8.6822   0.5441   8.9818   0.9826 -0.2996035 1.123138 
1 1 1   -7   28    3 o   14.073   0.4935  197.824   12.022  196.701   13.862  201.231   24.145   14.009   0.4948   14.137   0.8540 -0.1281929 0.9869397 
1 1 1   -7   28    4 o   22.949   0.6439  531.702   29.504  510.102   42.395  551.989   41.085   22.490   0.9425   23.408   0.8776 -0.9183483 1.287844 
1 1 1   -7   28    5 o   14.777   0.6285  220.041   18.548  235.723   26.465  204.902   26.002   15.297   0.8650   14.256   0.9119 1.040861 1.256950 
1 1 1   -7   28    6 o   26.785   0.6654  723.859   35.640  714.719   50.492  732.934   50.314   26.615   0.9486   26.956   0.9333 -0.3408527 1.330704 
1 1 1   -7   28    7 o   22.729   0.9154  520.966   41.610   0.0000   0.0000  520.966   41.610  ?   ?    22.729   0.9154      ?      ? 
1 1 1   -7   28    8 o   11.345   0.9812  129.967   22.264   0.0000   0.0000  129.967   22.264  ?   ?    11.345   0.9812      ?      ? 
1 1 1   -7   28    9 o   17.700   0.9108  315.936   32.241   0.0000   0.0000  315.936   32.241  ?   ?    17.700   0.9108      ?      ? 
1 1 1   -7   28   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   28   11 o   22.790   0.8931  523.769   40.708  523.769   40.708   0.0000   0.0000   22.790   0.8931  ?   ?       ?      ? 
1 1 1   -7   28   12 o   20.866   0.8897  439.099   37.126  439.099   37.126   0.0000   0.0000   20.866   0.8897  ?   ?       ?      ? 
1 1 1   -7   28   13 o   15.748   0.8932  250.171   28.131  250.171   28.131   0.0000   0.0000   15.748   0.8932  ?   ?       ?      ? 
1 1 1   -7   28   14 o   22.798   0.8970  524.393   40.900  524.393   40.900   0.0000   0.0000   22.798   0.8970  ?   ?       ?      ? 
1 1 1   -7   28   15 o   16.030   0.9061  259.334   29.051  259.334   29.051   0.0000   0.0000   16.030   0.9061  ?   ?       ?      ? 
1 1 1   -7   28   16 o   7.5668   1.5227   60.740   22.246   60.740   22.246   0.0000   0.0000   7.5668   1.5227  ?   ?       ?      ? 
1 1 1   -7   28   17 o   16.293   0.9730  268.382   31.707  268.382   31.707   0.0000   0.0000   16.293   0.9730  ?   ?       ?      ? 
1 1 1   -7   28   18 o   11.271   1.2043  129.244   27.146  129.244   27.146   0.0000   0.0000   11.271   1.2043  ?   ?       ?      ? 
1 1 1   -7   28   19 o   26.950   0.9737  735.114   52.482  735.114   52.482   0.0000   0.0000   26.950   0.9737  ?   ?       ?      ? 
1 1 1   -7   28   20 o   6.4206   0.9361   33.580   8.9610   61.431   23.648   28.910   9.6832   7.5748   1.6105   5.2665   0.9545 2.308327 1.872113 
1 1 1   -7   28   21 o   13.890   0.6127  175.540   15.451  242.884   30.516  152.323   17.917   15.483   0.9855   12.298   0.7285 3.185249 1.225500 
1 1 1   -7   28   22 o   8.2738   0.8370   57.371   10.838   91.985   27.455   50.980   11.797   9.4439   1.4536   7.1038   0.8303 2.340112 1.674023 
1 1 1   -7   28   23 o   28.632   0.6067  809.506   32.948  891.008   57.577  769.822   40.177   29.632   0.9715   27.632   0.7270 2.000238 1.213422 
1 1 1   -7   28   24 o   4.4524   1.0821   7.5503   8.4704   41.674   25.244   3.2210   8.9917   6.2289   1.8738   2.6759   1.0828 3.552984 2.164136 
1 1 1   -7   28   25 o   5.5737   1.0878   20.723   9.3227   58.072   26.564   15.477   9.9560   7.2732   1.8282   3.8741   1.1793 3.399168 2.175543 
1 1 1   -7   28   26 o   7.7822   0.9335   53.623   10.269   79.656   27.961   49.565   11.040   8.5653   1.6922   6.9991   0.7887 1.566215 1.866994 
1 1 1   -7   28   27 o   4.1392   0.9956   18.277   8.7405  -9.7087   26.723   21.630   9.2492   3.7681   1.6944   4.5103   1.0457 -0.7422152 1.991141 
1 1 1   -7   28   28 o   11.799   0.7058  130.393   12.724  162.428   31.641  124.213   13.897   12.506   1.2650   11.093   0.6264 1.413031 1.411638 
1 1 1   -7   28   29 o   37.438   0.6216  1346.76   41.311  1613.83   82.649  1257.81   47.697   39.618   1.0431   35.257   0.6764 4.360855 1.243193 
1 1 1   -7   28   30 o   16.128   0.5709  262.597   18.415   0.0000   0.0000  262.597   18.415  ?   ?    16.128   0.5709      ?      ? 
1 1 1   -7   28   31 o   11.596   0.6200  136.121   14.378   0.0000   0.0000  136.121   14.378  ?   ?    11.596   0.6200      ?      ? 
1 1 1   -7   28   32 o   3.7557   1.1858   14.726   9.9629   0.0000   0.0000   14.726   9.9629  ?   ?    3.7557   1.1858      ?      ? 
1 1 1   -7   28   33 o   10.024   0.9828  103.496   19.257  130.936   31.584   87.260   24.295   11.016   1.4336   9.0324   1.3449 1.983238 1.965665 
1 1 1   -7   28   34 o   6.9665   1.2529   56.305   16.754   58.803   29.371   55.100   20.397   6.9559   2.0028   6.9771   1.5059 -0.2115250E-01 2.505736 
1 1 1   -7   28   35 o   7.7671   1.0890   67.756   13.542   70.794   29.823   66.967   15.199   7.5405   1.9596   7.9936   0.9507 -0.4530950 2.178032 
1 1 1   -7   28   36 o   10.224   0.8749  108.182   15.213  125.189   31.899  103.174   17.309   10.507   1.5180   9.9408   0.8706 0.5663071 1.749894 
1 1 1   -7   28   37 o   6.7415   1.0927   60.578   12.956   37.990   27.864   66.809   14.635   5.5226   1.9827   7.9604   0.9192 -2.437848 2.185444 
1 1 1   -7   28   38 o   11.443   0.7792  133.043   13.584  158.989   33.117  127.795   14.894   11.767   1.4072   11.120   0.6697 0.6476412 1.558437 
1 1 1   -7   28   39 o   8.2123   1.0554   82.083   12.581   77.536   29.841   83.066   13.875   7.5346   1.9612   8.8900   0.7803 -1.355379 2.110758 
1 1 1   -7   29    1 o   21.926   0.5102  483.685   19.810  484.038   23.162  482.721   38.234   21.969   0.5272   21.883   0.8736 0.8562851E-01 1.020327 
1 1 1   -7   29    2 o   10.409   0.4955   99.665   9.1095   90.485   10.436  129.056   18.672   9.4973   0.5494   11.320   0.8248 -1.822477 0.9910051 
1 1 1   -7   29    3 o   14.265   0.5272  198.741   14.464  184.439   17.859  226.017   24.662   13.550   0.6590   14.980   0.8231 -1.430537 1.054448 
1 1 1   -7   29    4 o   33.024   0.7254  1102.68   47.902  1108.72   68.359  1096.85   67.143   33.110   1.0323   32.937   1.0193 0.1731606 1.450704 
1 1 1   -7   29    5 o   24.241   0.6525  593.002   31.633  591.698   44.929  594.285   44.545   24.213   0.9278   24.269   0.9178 -0.5525589E-01 1.305004 
1 1 1   -7   29    6 o   26.977   0.6720  734.912   36.252  743.396   51.167  726.361   51.370   27.135   0.9428   26.819   0.9577 0.3167839 1.343931 
1 1 1   -7   29    7 o   17.707   0.8968  316.285   31.760   0.0000   0.0000  316.285   31.760  ?   ?    17.707   0.8968      ?      ? 
1 1 1   -7   29    8 o   25.829   0.9492  673.712   49.032   0.0000   0.0000  673.712   49.032  ?   ?    25.829   0.9492      ?      ? 
1 1 1   -7   29    9 o   19.427   0.9190  380.912   35.706   0.0000   0.0000  380.912   35.706  ?   ?    19.427   0.9190      ?      ? 
1 1 1   -7   29   10 o   7.4478   1.2232   56.390   18.220   56.390   18.220   0.0000   0.0000   7.4478   1.2232  ?   ?       ?      ? 
1 1 1   -7   29   11 o   14.315   0.8986  206.774   25.727  206.774   25.727   0.0000   0.0000   14.315   0.8986  ?   ?       ?      ? 
1 1 1   -7   29   12 o   24.463   0.9045  603.998   44.254  603.998   44.254   0.0000   0.0000   24.463   0.9045  ?   ?       ?      ? 
1 1 1   -7   29   13 o   11.487   0.7270  133.613   16.628  134.114   22.508  133.011   24.672   11.518   0.9771   11.457   1.0767 0.6082630E-01 1.454003 
1 1 1   -7   29   14 o   6.8199   1.0297   49.603   13.593   52.570   18.593   46.197   19.922   7.0605   1.3661   6.5792   1.5411 0.4812698 2.059386 
1 1 1   -7   29   15 o   13.062   0.7550  171.023   19.396  162.899   24.994  183.324   30.755   12.689   0.9848   13.434   1.1446 -0.7449083 1.509993 
1 1 1   -7   29   16 o   9.9816   0.8901   99.879   17.591   89.633   22.972  114.406   27.353   9.3786   1.2247   10.585   1.2921 -1.205884 1.780296 
1 1 1   -7   29   17 o   27.439   0.7124  762.071   39.038  746.748   53.601  779.380   56.969   27.153   0.9870   27.725   1.0274 -0.5722332 1.424703 
1 1 1   -7   29   18 o   4.6169   1.2660   14.463   16.723   9.8322   22.666   19.994   24.773   4.2896   1.7250   4.9441   1.8535 -0.6545429 2.531990 
1 1 1   -7   29   19 f   3.5858   1.1145  -8.8119   16.035 -22.7320   22.346   5.9640   23.023   3.0449   1.4320   4.1268   1.7083 -1.081833 2.229078 
1 1 1   -7   29   20 o   36.890   1.0996  1385.86   81.126  1385.86   81.126   0.0000   0.0000   36.890   1.0996  ?   ?       ?      ? 
1 1 1   -7   29   21 o   20.166   0.8630  411.434   34.807   0.0000   0.0000  411.434   34.807  ?   ?    20.166   0.8630      ?      ? 
1 1 1   -7   29   22 o   15.197   0.6021  209.561   16.689  295.344   32.741  179.449   19.398   17.057   0.9598   13.338   0.7272 3.718823 1.204131 
1 1 1   -7   29   23 o   11.021   0.7017  111.353   13.203  148.032   28.631  101.446   14.879   12.018   1.1912   10.024   0.7422 1.994267 1.403475 
1 1 1   -7   29   24 o   7.2100   1.0249   60.119   10.788   46.817   26.500   62.761   11.811   6.5394   1.9080   7.8806   0.7493 -1.341213 2.049860 
1 1 1   -7   29   25 o   4.0329   1.0819   11.904   8.5989   14.421   25.439   11.579   9.1366   4.6325   1.8393   3.4334   1.1398 1.199101 2.163846 
1 1 1   -7   29   26 o   4.0191   1.0838   12.153   8.7047   12.399   25.955   12.122   9.2398   4.5492   1.8401   3.4889   1.1456 1.060323 2.167585 
1 1 1   -7   29   27 o   7.7731   1.0041   62.547   11.201   67.724   28.291   61.585   12.197   7.7592   1.8493   7.7871   0.7832 -0.2798748E-01 2.008264 
1 1 1   -7   29   28 o   15.935   0.6199  229.402   17.689  330.498   35.968  197.151   20.315   17.931   1.0030   13.939   0.7287 3.992231 1.239753 
1 1 1   -7   29   29 o   9.2467   0.8388   79.238   12.398  107.203   29.484   73.230   13.665   10.021   1.4711   8.4720   0.8065 1.549331 1.677650 
1 1 1   -7   29   30 o   5.0044   1.1227   27.038   10.960   0.0000   0.0000   27.038   10.960  ?   ?    5.0044   1.1227      ?      ? 
1 1 1   -7   29   31 o   3.1263   1.1864   7.7604   10.221   0.0000   0.0000   7.7604   10.221  ?   ?    3.1263   1.1864      ?      ? 
1 1 1   -7   29   32 o   11.972   0.7123  129.621   14.605  190.291   31.989  113.645   16.415   13.412   1.1925   10.531   0.7794 2.881204 1.424613 
1 1 1   -7   29   33 o   4.0385   1.1623   11.639   14.126   2.2509   26.880   15.221   16.604   4.0312   1.7611   4.0459   1.5173 -0.1471233E-01 2.324556 
1 1 1   -7   29   34 o   12.927   0.8582  177.647   21.973  206.182   34.086  157.358   28.742   13.781   1.2367   12.074   1.1902 1.706485 1.716419 
1 1 1   -7   29   35 o   5.0195   1.1852   28.732   12.513   26.564   27.936   29.277   13.996   4.9898   1.9436   5.0493   1.3569 -0.5953598E-01 2.370398 
1 1 1   -7   29   36 o   16.187   0.6842  273.483   19.576  289.649   38.123  267.694   22.813   16.284   1.1706   16.091   0.7089 0.1925526 1.368479 
1 1 1   -7   29   37 o   14.507   0.6949  221.140   17.884  236.755   34.667  215.477   20.877   14.621   1.1855   14.393   0.7253 0.2287407 1.389748 
1 1 1   -7   29   38 o   7.7196   1.0031   57.673   11.318   94.155   29.673   51.462   12.244   8.4970   1.8020   6.9422   0.8818 1.554745 2.006188 
1 1 1   -7   30    1 o   21.586   0.4967  456.666   19.154  442.825   22.346  494.998   37.188   21.010   0.5318   22.161   0.8390 -1.151175 0.9933584 
1 1 1   -7   30    2 o   2.8670   0.7720   6.2814   5.0175   7.0458   5.4492   2.0224   12.862   2.6941   0.8795   3.0399   1.2691 -0.3458128 1.544094 
1 1 1   -7   30    3 o   7.2316   0.9313   58.597   12.574   33.702   18.862   78.513   16.870   5.6477   1.5981   8.8155   0.9568 -3.167877 1.862604 
1 1 1   -7   30    4 o   22.178   0.6463  496.878   28.642  484.224   41.039  508.894   39.992   21.897   0.9371   22.459   0.8903 -0.5615807 1.292613 
1 1 1   -7   30    5 o   11.534   0.6890  134.763   15.849  129.525   23.013  139.489   21.858   11.315   1.0169   11.753   0.9299 -0.4382973 1.377976 
1 1 1   -7   30    6 o   13.675   0.9263  188.821   25.334   0.0000   0.0000  188.821   25.334  ?   ?    13.675   0.9263      ?      ? 
1 1 1   -7   30    7 o   19.262   0.9070  374.512   34.941   0.0000   0.0000  374.512   34.941  ?   ?    19.262   0.9070      ?      ? 
1 1 1   -7   30    8 o   43.850   1.2095  1955.29  106.072   0.0000   0.0000  1955.29  106.072  ?   ?    43.850   1.2095      ?      ? 
1 1 1   -7   30    9 o   24.306   0.9512  596.987   46.241   0.0000   0.0000  596.987   46.241  ?   ?    24.306   0.9512      ?      ? 
1 1 1   -7   30   10 o   19.741   0.8808  393.257   34.776  393.257   34.776   0.0000   0.0000   19.741   0.8808  ?   ?       ?      ? 
1 1 1   -7   30   11 o   25.082   0.9206  635.517   46.183  635.517   46.183   0.0000   0.0000   25.082   0.9206  ?   ?       ?      ? 
1 1 1   -7   30   12 o   18.141   0.8804  332.287   31.945  332.287   31.945   0.0000   0.0000   18.141   0.8804  ?   ?       ?      ? 
1 1 1   -7   30   13 o   30.274   0.7102  928.140   42.947  921.234   59.206  935.810   62.393   30.164   0.9814   30.384   1.0267 -0.2199478 1.420341 
1 1 1   -7   30   14 o   21.047   0.6566  447.451   27.585  438.765   37.701  457.457   40.466   20.834   0.9048   21.261   0.9517 -0.4270287 1.313132 
1 1 1   -7   30   15 o   10.508   0.8372  111.643   17.264  108.226   22.205  116.865   27.449   10.324   1.0754   10.693   1.2835 -0.3696423 1.674487 
1 1 1   -7   30   16 o   26.216   0.7021  694.857   36.633  678.880   49.196  714.742   54.883   25.893   0.9500   26.538   1.0340 -0.6447411 1.404176 
1 1 1   -7   30   17 o   32.573   0.7532  1078.10   48.997  1062.32   67.292  1095.90   71.482   32.333   1.0406   32.814   1.0892 -0.4819489 1.506399 
1 1 1   -7   30   18 o   20.596   0.7109  428.249   29.175  401.331   39.250  461.480   43.611   19.883   0.9870   21.309   1.0233 -1.426046 1.421757 
1 1 1   -7   30   19 o   13.952   0.8329  199.843   23.068  207.505   31.182  190.580   34.284   14.269   1.0926   13.634   1.2573 0.6356583 1.665724 
1 1 1   -7   30   20 o   27.622   0.7379  775.961   40.664  762.613   55.405  791.548   59.871   27.380   1.0118   27.864   1.0743 -0.4844456 1.475757 
1 1 1   -7   30   21 o   20.712   0.7267  434.160   29.999  399.150   40.498  476.726   44.654   19.794   1.0230   21.629   1.0323 -1.834558 1.453309 
1 1 1   -7   30   22 o   15.729   0.8213  256.876   25.499  284.192   34.743  224.984   37.541   16.686   1.0411   14.773   1.2706 1.912894 1.642663 
1 1 1   -7   30   23 o   16.898   0.6244  276.723   19.884  331.263   35.751  252.294   23.927   18.010   0.9925   15.786   0.7578 2.224000 1.248763 
1 1 1   -7   30   24 o   15.633   0.5803  219.201   15.431  306.553   33.954  196.466   17.323   17.312   0.9806   13.953   0.6207 3.359444 1.160589 
1 1 1   -7   30   25 f   7.0668   0.9864   47.132   9.7421   63.047   26.809   44.711   10.457   7.4989   1.8085   6.6347   0.7881 0.8641901 1.972755 
1 1 1   -7   30   26 o   6.6142   1.0062   35.667   9.5794   68.552   26.778   30.841   10.258   7.8243   1.7545   5.4042   0.9854 2.420063 2.012305 
1 1 1   -7   30   27 o   14.879   0.6417  226.115   15.261  228.319   34.051  225.562   17.071   14.813   1.1493   14.944   0.5712 -0.1307631 1.283431 
1 1 1   -7   30   28 o   7.7458   1.0082   64.648   11.410   65.407   27.810   64.494   12.512   7.5404   1.8565   7.9513   0.7868 -0.4108744 2.016304 
1 1 1   -7   30   29 o   11.263   0.6872  128.971   15.480   0.0000   0.0000  128.971   15.480  ?   ?    11.263   0.6872      ?      ? 
1 1 1   -7   30   30 o   3.2442   1.1597   9.7682   9.5236   0.0000   0.0000   9.7682   9.5236  ?   ?    3.2442   1.1597      ?      ? 
1 1 1   -7   30   31 o   4.6540   1.1263   23.702   10.371   0.0000   0.0000   23.702   10.371  ?   ?    4.6540   1.1263      ?      ? 
1 1 1   -7   30   32 o   9.2573   0.8381   80.261   12.566  113.974   29.525   72.803   13.887   10.130   1.4573   8.3841   0.8282 1.746352 1.676138 
1 1 1   -7   30   33 o   10.067   0.7947  103.305   13.203  118.784   28.879   99.216   14.845   10.334   1.3973   9.8003   0.7574 0.5336123 1.589343 
1 1 1   -7   30   34 o   4.8650   1.1761   11.535   15.081   59.294   27.514  -8.9767   18.031   6.8111   1.9311   2.9189   1.3429 3.892181 2.352102 
1 1 1   -7   30   35 o   10.567   0.9470  122.333   19.635  146.009   31.744  107.661   24.989   11.311   1.4032   9.8219   1.2721 1.489573 1.893959 
1 1 1   -7   30   36 o   11.762   1.4192  160.325   33.386  160.325   33.386   0.0000   0.0000   11.762   1.4192  ?   ?       ?      ? 
1 1 1   -7   30   37 o   5.8518   1.2422   43.551   14.415   50.479   28.775   41.229   16.656   5.9053   2.0229   5.7983   1.4423 0.1070800 2.484412 
1 1 1   -7   31    1 o   30.722   0.5595  935.793   30.331  919.170   35.235  983.356   59.601   30.256   0.5823   31.187   0.9555 -0.9313946 1.118966 
1 1 1   -7   31    2 f   18.954   0.4947  355.124   16.259  348.990   18.713  374.017   32.842   18.653   0.5016   19.255   0.8528 -0.6022587 0.9893889 
1 1 1   -7   31    3 o   36.673   0.7715  1364.60   56.566  1348.58   80.740  1380.04   79.274   36.453   1.1074   36.892   1.0744 -0.4385300 1.542975 
1 1 1   -7   31    4 o   10.673   0.7161  115.179   15.260  124.885   21.999  106.177   21.186   11.109   0.9902   10.238   1.0347 0.8713732 1.432145 
1 1 1   -7   31    5 o   27.101   0.6821  742.864   36.971  745.170   52.474  740.591   52.098   27.142   0.9667   27.060   0.9626 0.8224297E-01 1.364226 
1 1 1   -7   31    6 o   11.277   1.0055  128.797   22.679   0.0000   0.0000  128.797   22.679  ?   ?    11.277   1.0055      ?      ? 
1 1 1   -7   31    7 o   19.080   0.9189  367.994   35.065   0.0000   0.0000  367.994   35.065  ?   ?    19.080   0.9189      ?      ? 
1 1 1   -7   31    8 o   15.738   0.9449  250.560   29.740   0.0000   0.0000  250.560   29.740  ?   ?    15.738   0.9449      ?      ? 
1 1 1   -7   31    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   31   10 o   10.921   0.9794  120.786   21.391  120.786   21.391   0.0000   0.0000   10.921   0.9794  ?   ?       ?      ? 
1 1 1   -7   31   11 o   9.0908   1.1148   84.019   20.268   84.019   20.268   0.0000   0.0000   9.0908   1.1148  ?   ?       ?      ? 
1 1 1   -7   31   12 o   21.482   0.8952  466.593   38.461  466.593   38.461   0.0000   0.0000   21.482   0.8952  ?   ?       ?      ? 
1 1 1   -7   31   13 o   4.6222   1.1142   19.638   12.457   13.435   16.623   27.583   18.814   4.0756   1.5202   5.1687   1.6293 -1.093101 2.228377 
1 1 1   -7   31   14 o   25.457   0.6941  655.335   35.211  632.575   47.471  683.173   52.500   24.979   0.9502   25.935   1.0121 -0.9560757 1.388267 
1 1 1   -7   31   15 o   16.248   0.7137  265.178   22.914  249.866   29.837  287.194   35.778   15.697   0.9504   16.799   1.0649 -1.101840 1.427350 
1 1 1   -7   31   16 o   31.071   0.7334  979.558   45.456  949.599   61.755  1014.98   67.153   30.567   1.0102   31.574   1.0634 -1.007401 1.466725 
1 1 1   -7   31   17 o   15.541   0.7332  244.508   22.428  238.373   29.081  253.513   35.234   15.324   0.9489   15.758   1.1179 -0.4338322 1.466332 
1 1 1   -7   31   18 o   10.979   0.9298  122.898   20.267  104.274   27.287  145.815   30.268   10.050   1.3576   11.907   1.2710 -1.857501 1.859670 
1 1 1   -7   31   19 o   20.568   0.7333  431.361   30.036  430.505   40.628  432.391   44.605   20.564   0.9879   20.572   1.0841 -0.7757187E-02 1.466696 
1 1 1   -7   31   20 o   17.036   0.7663  298.029   25.967  307.948   35.320  286.361   38.307   17.369   1.0167   16.703   1.1467 0.6659145 1.532526 
1 1 1   -7   31   21 o   16.161   0.7934  269.312   25.374  274.272   33.737  262.854   38.500   16.368   1.0306   15.955   1.2065 0.4128551 1.586778 
1 1 1   -7   31   22 o   9.0947   1.1074   87.840   19.661   79.911   26.291   97.900   29.613   8.5657   1.5933   9.6238   1.5386 -1.058086 2.214897 
1 1 1   -7   31   23 o   13.689   0.8529  193.479   23.225  186.364   31.057  202.507   34.983   13.424   1.1567   13.954   1.2536 -0.5292435 1.705704 
1 1 1   -7   31   24 o   3.0936   0.9745  -1.9315   6.3659   10.300   23.898  -2.8657   6.6046   4.3012   1.7560   1.8859   0.8456 2.415343 1.949047 
1 1 1   -7   31   25 o   3.2416   0.9663   5.5849   6.6601  -2.5011   24.299   6.2417   6.9253   3.7797   1.6622   2.7034   0.9859 1.076304 1.932596 
1 1 1   -7   31   26 o   18.846   0.5748  348.848   18.226  389.104   38.887  337.517   20.632   19.414   1.0015   18.278   0.5644 1.135868 1.149624 
1 1 1   -7   31   27 o   5.5774   1.0460   29.909   8.4801   38.504   25.784   28.867   8.9797   5.8475   1.9134   5.3073   0.8460 0.5402369 2.092081 
1 1 1   -7   31   28 o   3.6902   1.0439  -3.0683   7.8176   32.829   25.107  -6.9222   8.2266   5.4663   1.8887   1.9141   0.8898 3.552143 2.087826 
1 1 1   -7   31   29 o   10.787   0.6165  118.219   13.301   0.0000   0.0000  118.219   13.301  ?   ?    10.787   0.6165      ?      ? 
1 1 1   -7   31   30 o   6.1032   0.8532   38.564   10.414   0.0000   0.0000   38.564   10.414  ?   ?    6.1032   0.8532      ?      ? 
1 1 1   -7   31   31 o   2.8539   1.1305   5.5565   9.5900   0.0000   0.0000   5.5565   9.5900  ?   ?    2.8539   1.1305      ?      ? 
1 1 1   -7   31   32 o   8.0142   1.0116   70.950   12.064   75.920   28.568   69.871   13.309   7.8287   1.8533   8.1996   0.8116 -0.3709359 2.023199 
1 1 1   -7   31   33 o   4.6690   1.1607   17.885   10.338   41.868   26.707   13.659   11.212   5.7222   1.9489   3.6159   1.2614 2.106231 2.321496 
1 1 1   -7   31   34 o   12.994   0.6593  168.079   13.852  201.322   31.477  160.094   15.426   13.514   1.1646   12.474   0.6183 1.039483 1.318600 
1 1 1   -7   31   35 o   9.8003   0.8962  104.776   15.530  118.311   30.415  100.002   18.063   9.9478   1.5287   9.6528   0.9356 0.2949457 1.792312 
1 1 1   -7   31   36 o   3.9375   1.1200   1.0148   12.006   42.058   26.534  -9.5521   13.463   5.4755   1.9381   2.3995   1.1230 3.075963 2.239952 
1 1 1   -7   32    1 o   13.814   0.5044  190.152   11.967  188.289   13.733  196.030   24.390   13.699   0.5013   13.929   0.8755 -0.2306719 1.008839 
1 1 1   -7   32    2 o   18.559   0.4751  322.345   15.434  299.195   17.652  397.485   31.802   17.267   0.5111   19.851   0.8010 -2.584492 0.9501882 
1 1 1   -7   32    3 o   8.7116   0.7792   77.709   13.333   60.395   18.638   95.857   19.081   7.6955   1.2110   9.7276   0.9808 -2.032118 1.558320 
1 1 1   -7   32    4 o   15.905   0.6532  255.478   20.762  268.260   30.099  243.876   28.676   16.284   0.9242   15.527   0.9234 0.7575779 1.306471 
1 1 1   -7   32    5 o   10.977   0.7266  123.270   15.802  106.341   22.683  139.232   22.026   10.226   1.1091   11.729   0.9390 -1.502702 1.453210 
1 1 1   -7   32    6 o   3.3230   1.3819   3.0395   15.165   0.0000   0.0000   3.0395   15.165  ?   ?    3.3230   1.3819      ?      ? 
1 1 1   -7   32    7 o   9.4098   1.1056   90.100   20.807   0.0000   0.0000   90.100   20.807  ?   ?    9.4098   1.1056      ?      ? 
1 1 1   -7   32    8 o   3.9718   1.5129   11.826   16.659   0.0000   0.0000   11.826   16.659  ?   ?    3.9718   1.5129      ?      ? 
1 1 1   -7   32    9 o   4.0969   1.5003   14.318   16.062   14.318   16.062   0.0000   0.0000   4.0969   1.5003  ?   ?       ?      ? 
1 1 1   -7   32   10 o   22.773   0.9119  525.306   41.534  525.306   41.534   0.0000   0.0000   22.773   0.9119  ?   ?       ?      ? 
1 1 1   -7   32   11 o   9.3187   1.1066   88.507   20.624   88.507   20.624   0.0000   0.0000   9.3187   1.1066  ?   ?       ?      ? 
1 1 1   -7   32   12 o   20.285   0.6592  417.260   26.661  418.169   36.340  416.201   39.234   20.320   0.8942   20.250   0.9688 0.7006454E-01 1.318365 
1 1 1   -7   32   13 o   27.141   0.6913  747.316   37.455  733.542   51.223  763.143   54.908   26.884   0.9527   27.399   1.0020 -0.5156174 1.382608 
1 1 1   -7   32   14 o   16.859   0.6982  284.043   23.295  256.523   30.370  323.375   36.307   15.892   0.9555   17.825   1.0185 -1.932366 1.396498 
1 1 1   -7   32   15 o   20.051   0.6937  408.078   27.631  401.497   36.869  416.510   41.734   19.886   0.9270   20.217   1.0321 -0.3318424 1.387324 
1 1 1   -7   32   16 o   11.713   0.8235  140.951   18.789  142.004   24.064  139.307   30.071   11.803   1.0194   11.623   1.2936 0.1797066 1.646980 
1 1 1   -7   32   17 o   3.8789   1.1418   1.7307   14.272  -5.5263   17.673   15.338   24.200   3.1405   1.3975   4.6173   1.8061 -1.476855 2.283653 
1 1 1   -7   32   18 o   7.2326   1.2026   59.601   17.726   74.602   23.162   38.396   27.539   8.4650   1.3681   6.0003   1.9781 2.464701 2.405158 
1 1 1   -7   32   19 o   17.776   0.7590  327.279   26.727  352.656   36.388  297.550   39.385   18.570   0.9798   16.982   1.1596 1.587631 1.518059 
1 1 1   -7   32   20 o   4.6803   1.2586   14.199   17.236  -1.3720   23.477   32.404   25.385   3.7903   1.6511   5.5703   1.9001 -1.780057 2.517241 
1 1 1   -7   32   21 o   6.7413   1.2772   52.250   18.116   65.187   24.178   35.690   27.354   7.6887   1.6232   5.7938   1.9724 1.894895 2.554453 
1 1 1   -7   32   22 o   6.9318   1.2930   53.286   18.341   41.007   24.561   68.764   27.576   6.0597   1.8538   7.8040   1.8030 -1.744264 2.586029 
1 1 1   -7   32   23 o   8.6990   1.1625   83.182   19.698   67.463   27.261  100.355   28.494   7.7001   1.8021   9.6978   1.4691 -1.997760 2.325032 
1 1 1   -7   32   24 o   18.841   0.7357  367.345   27.705  363.935   38.431  371.034   39.976   18.760   1.0243   18.922   1.0563 -0.1622639 1.471405 
1 1 1   -7   32   25 o   3.5887   0.9427   11.440   6.0555  -0.9568   23.814   12.297   6.2613   3.7786   1.6540   3.3987   0.9050 0.3798606 1.885415 
1 1 1   -7   32   26 o   14.938   0.5786  193.894   14.605  299.579   32.949  168.051   16.293   17.009   0.9686   12.866   0.6332 4.142951 1.157173 
1 1 1   -7   32   27 o   4.8422   1.0710   20.083   7.9791   35.169   24.843   18.348   8.4255   5.5685   1.8797   4.1159   1.0269 1.452606 2.141953 
1 1 1   -7   32   28 o   4.0236   1.0258   17.620   8.2795   0.0000   0.0000   17.620   8.2795  ?   ?    4.0236   1.0258      ?      ? 
1 1 1   -7   32   29 o   7.7335   0.6960   61.409   10.765   0.0000   0.0000   61.409   10.765  ?   ?    7.7335   0.6960      ?      ? 
1 1 1   -7   32   30 o   9.4627   0.6369   91.665   12.054   0.0000   0.0000   91.665   12.054  ?   ?    9.4627   0.6369      ?      ? 
1 1 1   -7   32   31 o   12.691   0.7062  166.518   14.974  180.137   31.784  162.633   16.976   12.810   1.2405   12.572   0.6751 0.2382469 1.412358 
1 1 1   -7   32   32 o   3.2553   1.0219  -1.2375   8.6721   15.964   25.238  -3.5404   9.2344   4.3162   1.7878   2.1944   0.9906 2.121846 2.043867 
1 1 1   -7   32   33 o   15.021   0.6584  226.387   17.446  274.027   35.138  210.800   20.099   15.801   1.1119   14.242   0.7056 1.559089 1.316884 
1 1 1   -7   32   34 o   5.5478   0.9952   44.387   9.9717   17.200   27.275   48.581   10.713   4.3132   1.8271   6.7825   0.7898 -2.469303 1.990483 
1 1 1   -7   33    1 o   35.634   0.5814  1221.26   36.790  1154.09   42.557  1419.94   73.189   33.867   0.6283   37.401   0.9784 -3.534111 1.162806 
1 1 1   -7   33    2 o   6.6500   0.9237   46.602   11.995   36.484   16.884   56.916   17.045   5.8321   1.4528   7.4678   1.1413 -1.635736 1.847491 
1 1 1   -7   33    3 o   10.725   0.7300  119.059   15.205   86.857   21.483  151.384   21.524   9.2212   1.1649   12.229   0.8800 -3.007872 1.459929 
1 1 1   -7   33    4 f   24.862   0.6786  627.055   33.740  638.846   48.121  615.653   47.321   25.093   0.9589   24.632   0.9605 0.4603252 1.357238 
1 1 1   -7   33    5 o   17.599   0.6585  314.727   23.112  289.837   32.838  339.160   32.536   16.897   0.9717   18.301   0.8889 -1.403536 1.316950 
1 1 1   -7   33    6 o   8.8625   1.1507   80.228   20.396   0.0000   0.0000   80.228   20.396  ?   ?    8.8625   1.1507      ?      ? 
1 1 1   -7   33    7 o   21.699   0.9447  477.757   40.997   0.0000   0.0000  477.757   40.997  ?   ?    21.699   0.9447      ?      ? 
1 1 1   -7   33    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   33    9 o   15.217   0.9355  235.046   28.473  235.046   28.473   0.0000   0.0000   15.217   0.9355  ?   ?       ?      ? 
1 1 1   -7   33   10 o   20.613   0.9114  431.122   37.572  431.122   37.572   0.0000   0.0000   20.613   0.9114  ?   ?       ?      ? 
1 1 1   -7   33   11 f   13.663   0.9467  189.708   25.869  189.708   25.869   0.0000   0.0000   13.663   0.9467  ?   ?       ?      ? 
1 1 1   -7   33   12 o   30.144   0.7241  928.464   43.523  958.172   59.900  895.237   63.347   30.683   0.9761   29.606   1.0698 1.076815 1.448231 
1 1 1   -7   33   13 f   9.4127   0.9181   97.679   15.800  118.905   20.904   69.393   24.132   10.806   0.9673   8.0197   1.5607 2.786034 1.836130 
1 1 1   -7   33   14 o   19.072   0.6950  368.352   26.298  350.094   34.724  392.909   40.271   18.540   0.9365   19.605   1.0271 -1.064867 1.389907 
1 1 1   -7   33   15 o   9.8911   0.8979  101.149   17.427  100.088   22.531  102.728   27.492   9.8599   1.1426   9.9224   1.3853 -0.6252861E-01 1.795739 
1 1 1   -7   33   16 o   15.321   0.7348  233.788   22.182  197.918   28.611  287.844   35.123   13.894   1.0296   16.748   1.0486 -2.854037 1.469550 
1 1 1   -7   33   17 o   8.7775   0.9793   77.876   16.826   67.438   21.288   95.257   27.469   8.0386   1.3241   9.5164   1.4432 -1.477838 1.958617 
1 1 1   -7   33   18 o   17.751   0.7172  317.875   25.199  285.825   32.870  363.565   39.246   16.698   0.9842   18.804   1.0436 -2.105761 1.434491 
1 1 1   -7   33   19 o   14.170   0.7949  203.704   22.304  175.992   29.235  242.296   34.499   13.042   1.1208   15.299   1.1275 -2.257680 1.589800 
1 1 1   -7   33   20 o   8.9174   1.1328   85.418   19.454   62.535   25.953  114.766   29.391   7.4307   1.7714   10.404   1.4125 -2.973301 2.265592 
1 1 1   -7   33   21 o   8.5394   1.1192   78.660   18.436   54.756   24.641  109.060   27.787   6.9339   1.7706   10.145   1.3695 -3.210887 2.238463 
1 1 1   -7   33   22 f   10.922   0.9262  127.579   19.953  141.117   27.188  111.775   29.375   11.618   1.1701   10.227   1.4361 1.390336 1.852478 
1 1 1   -7   33   23 o   11.806   0.8710  146.797   20.542  156.694   29.456  137.427   28.660   12.205   1.2067   11.406   1.2563 0.7985334 1.741998 
1 1 1   -7   33   24 o   4.8759   1.2590   23.966   15.985   22.431   23.286   25.334   21.984   4.8126   1.7984   4.9392   1.7624 -0.1266060 2.517982 
1 1 1   -7   33   25 o   6.9643   1.2686   56.530   17.766   63.803   26.343   50.462   24.061   7.3711   1.8020   6.5575   1.7862 0.8136430 2.537260 
1 1 1   -7   33   26 o   11.085   0.9275  133.271   20.372  153.969   28.996  113.094   28.629   12.001   1.2081   10.169   1.4077 1.832434 1.855035 
1 1 1   -7   33   27 o   7.7986   0.9209   58.413   11.830   85.712   26.163   51.397   13.263   8.5990   1.5795   6.9983   0.9476 1.600718 1.841894 
1 1 1   -7   33   28 o   1.2400   0.6088 -10.2835   5.1973   0.0000   0.0000 -10.2835   5.1973  ?   ?    1.2400   0.6088      ?      ? 
1 1 1   -7   33   29 o   12.873   0.5744  169.122   14.789   0.0000   0.0000  169.122   14.789  ?   ?    12.873   0.5744      ?      ? 
1 1 1   -7   33   30 o   7.0563   0.7656   51.849   10.805   0.0000   0.0000   51.849   10.805  ?   ?    7.0563   0.7656      ?      ? 
1 1 1   -7   33   31 o   4.9213   1.0940   15.700   9.1598   58.787   25.589   9.3673   9.8098   6.6961   1.8496   3.1465   1.1689 3.549608 2.188007 
1 1 1   -7   33   32 o   7.1357   0.9990   50.094   10.581   79.047   27.306   44.979   11.478   7.7800   1.7919   6.4914   0.8841 1.288628 1.998097 
1 1 1   -7   34    1 o   15.291   0.5122  234.437   13.309  232.986   15.215  239.161   27.460   15.229   0.4996   15.353   0.8943 -0.1235275 1.024380 
1 1 1   -7   34    2 o   15.623   0.6576  248.075   20.533  243.713   29.441  252.205   28.650   15.483   0.9507   15.762   0.9089 -0.2785206 1.315265 
1 1 1   -7   34    3 o   10.173   0.7320  105.521   14.890  104.992   20.812  106.075   21.311   10.149   1.0254   10.197   1.0450 -0.4848289E-01 1.464019 
1 1 1   -7   34    4 o   21.363   0.6649  463.914   28.402  476.817   40.286  451.162   40.049   21.663   0.9298   21.064   0.9506 0.5983734 1.329790 
1 1 1   -7   34    5 o   17.529   0.9368  312.342   32.843   0.0000   0.0000  312.342   32.843  ?   ?    17.529   0.9368      ?      ? 
1 1 1   -7   34    6 o   3.3977   1.4103   3.7139   15.754   0.0000   0.0000   3.7139   15.754  ?   ?    3.3977   1.4103      ?      ? 
1 1 1   -7   34    7 o   14.564   0.9825  216.137   28.618   0.0000   0.0000  216.137   28.618  ?   ?    14.564   0.9825      ?      ? 
1 1 1   -7   34    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   34    9 o   23.160   0.9350  546.420   43.310  546.420   43.310   0.0000   0.0000   23.160   0.9350  ?   ?       ?      ? 
1 1 1   -7   34   10 o   10.543   1.0443  113.859   22.019  113.859   22.019   0.0000   0.0000   10.543   1.0443  ?   ?       ?      ? 
1 1 1   -7   34   11 o   14.484   0.9353  214.066   27.094  214.066   27.094   0.0000   0.0000   14.484   0.9353  ?   ?       ?      ? 
1 1 1   -7   34   12 o   5.5413   1.1225   32.995   12.943   30.328   16.923   36.751   20.088   5.2910   1.5193   5.7916   1.6528 -0.5005684 2.245039 
1 1 1   -7   34   13 o   20.107   0.6958  412.095   27.749  399.789   36.722  428.473   42.365   19.785   0.9280   20.429   1.0369 -0.6445007 1.391538 
1 1 1   -7   34   14 o   13.613   0.7574  190.024   20.261  186.839   26.230  194.737   31.904   13.507   0.9710   13.720   1.1627 -0.2126102 1.514814 
1 1 1   -7   34   15 o   17.807   0.7149  322.422   25.133  306.210   32.686  345.872   39.311   17.295   0.9450   18.319   1.0729 -1.024586 1.429759 
1 1 1   -7   34   16 o   12.861   0.7854  165.852   19.797  145.808   25.121  198.696   32.157   11.888   1.0565   13.834   1.1623 -1.945111 1.570722 
1 1 1   -7   34   17 o   3.6184   1.0689   2.6799   13.732   13.541   16.849 -18.7981   23.695   4.0239   1.5242   3.2129   1.4991 0.8109798 2.137863 
1 1 1   -7   34   18 o   4.8343   1.2244   22.210   14.300   19.604   17.426   27.584   25.023   4.4524   1.5712   5.2162   1.8783 -0.7637815 2.448785 
1 1 1   -7   34   19 o   3.8618   1.0930   6.1286   14.372   20.494   17.711 -21.5708   24.593   4.5190   1.5849   3.2046   1.5055 1.314353 2.185979 
1 1 1   -7   34   20 o   11.924   0.8672  149.038   20.638  140.187   28.113  159.383   30.392   11.546   1.2175   12.302   1.2353 -0.7562475 1.734393 
1 1 1   -7   34   21 o   9.1487   0.9820   89.376   17.922   98.702   26.129   81.090   24.630   9.6107   1.3594   8.6868   1.4177 0.9239206 1.964084 
1 1 1   -7   34   22 o   20.421   0.7330  435.958   29.848  453.211   41.238  416.974   43.257   20.885   0.9873   19.956   1.0838 0.9290810 1.466046 
1 1 1   -7   34   23 o   5.2303   1.1057   22.668   16.215   60.269   23.062 -14.0901   22.803   7.2381   1.6321   3.2224   1.4923 4.015718 2.211473 
1 1 1   -7   34   24 f   17.063   0.7608  309.155   25.819  327.947   35.511  288.080   37.606   17.675   1.0046   16.451   1.1430 1.223610 1.521693 
1 1 1   -7   34   25 o   12.846   0.8709  179.811   22.196  202.243   31.228  156.906   31.555   13.733   1.1369   11.958   1.3195 1.775890 1.741731 
1 1 1   -7   34   26 o   3.5616   1.0720  -2.9514   15.297 -31.5070   23.441   18.227   20.187   2.7976   1.3554   4.3255   1.6611 -1.527881 2.143940 
1 1 1   -7   34   27 o   4.7822   1.7802   25.322   22.775   0.0000   0.0000   25.322   22.775  ?   ?    4.7822   1.7802      ?      ? 
1 1 1   -7   34   28 o   5.5707   0.8017   32.430   8.9319   0.0000   0.0000   32.430   8.9319  ?   ?    5.5707   0.8017      ?      ? 
1 1 1   -7   34   29 o   2.5423   0.9710   5.2675   6.8741   0.0000   0.0000   5.2675   6.8741  ?   ?    2.5423   0.9710      ?      ? 
1 1 1   -7   34   30 o   8.1273   0.8286   57.563   10.728  105.437   26.844   48.463   11.704   9.5028   1.4124   6.7517   0.8667 2.751103 1.657134 
1 1 1   -7   34   31 o   5.4963   1.0741   32.198   9.1728   47.311   25.679   29.988   9.8208   5.8084   1.9100   5.1841   0.9832 0.6242967 2.148152 
1 1 1   -7   35    1 o   9.3270   0.5868   88.068   8.7508   87.837   9.7843   88.992   19.563   9.3417   0.5237   9.3123   1.0504 0.2945709E-01 1.173692 
1 1 1   -7   35    2 o   16.865   0.6609  290.691   22.263  279.685   31.855  301.200   31.128   16.542   0.9628   17.188   0.9055 -0.6459293 1.321717 
1 1 1   -7   35    3 o   5.3022   1.0352   30.316   11.326   27.729   15.423   33.344   16.685   5.0707   1.4486   5.5338   1.4792 -0.4630957 2.070384 
1 1 1   -7   35    4 o   9.2492   0.7850   89.733   14.215  105.304   19.556   72.288   20.699   10.149   0.9634   8.3493   1.2396 1.799747 1.569937 
1 1 1   -7   35    5 o   18.411   0.9427  346.303   34.712   0.0000   0.0000  346.303   34.712  ?   ?    18.411   0.9427      ?      ? 
1 1 1   -7   35    6 o   25.512   0.9866  666.461   50.342   0.0000   0.0000  666.461   50.342  ?   ?    25.512   0.9866      ?      ? 
1 1 1   -7   35    7 o   8.9219   1.2203   82.559   21.775   0.0000   0.0000   82.559   21.775  ?   ?    8.9219   1.2203      ?      ? 
1 1 1   -7   35    8 o   19.218   0.9258  377.350   35.584  377.350   35.584   0.0000   0.0000   19.218   0.9258  ?   ?       ?      ? 
1 1 1   -7   35    9 o   9.2240   1.1304   87.891   20.853   87.891   20.853   0.0000   0.0000   9.2240   1.1304  ?   ?       ?      ? 
1 1 1   -7   35   10 o   14.219   0.9547  207.073   27.151  207.073   27.151   0.0000   0.0000   14.219   0.9547  ?   ?       ?      ? 
1 1 1   -7   35   11 f   7.0772   1.0256   56.987   14.056   71.640   18.639   37.668   21.402   8.3217   1.1199   5.8328   1.7184 2.488879 2.051119 
1 1 1   -7   35   12 f   7.8024   0.9468   64.089   14.384   55.854   19.223   74.567   21.683   7.1695   1.3908   8.4353   1.2852 -1.265780 1.893680 
1 1 1   -7   35   13 f   19.909   0.6961  404.075   27.515  376.760   36.359  440.678   42.090   19.149   0.9494   20.668   1.0182 -1.519274 1.392141 
1 1 1   -7   35   14 o   8.2180   0.9918   68.664   15.541   56.167   19.378   91.188   26.015   7.1705   1.4015   9.2655   1.4038 -2.095016 1.983663 
1 1 1   -7   35   15 o   7.6933   1.0694   63.577   15.426   61.205   19.064   68.077   26.255   7.6334   1.2488   7.7532   1.7363 -0.1198063 2.138742 
1 1 1   -7   35   16 o   7.3877   1.1083   59.137   15.399   54.090   19.235   68.143   25.696   7.0141   1.4199   7.7612   1.7023 -0.7470384 2.216690 
1 1 1   -7   35   17 o   5.2898   1.2254   31.090   14.779   34.285   18.094   24.687   25.618   5.5336   1.5650   5.0461   1.8862 0.4875369 2.450880 
1 1 1   -7   35   18 o   7.2016   1.1433   56.047   15.729   46.349   19.812   72.578   25.867   6.4068   1.5606   7.9964   1.6712 -1.589603 2.286608 
1 1 1   -7   35   19 o   8.5560   1.0009   77.453   16.507   63.029   21.380   98.742   25.974   7.5178   1.4746   9.5941   1.3537 -2.076285 2.001730 
1 1 1   -7   35   20 o   7.8082   1.0063   65.180   15.158   48.926   19.847   87.934   23.483   6.5572   1.5397   9.0593   1.2961 -2.502108 2.012563 
1 1 1   -7   35   21 o   8.5865   1.0955   87.386   17.682  122.342   24.561   49.773   25.477   10.738   1.1437   6.4353   1.8689 4.302352 2.191022 
1 1 1   -7   35   22 o   2.8406   0.9521 -20.2243   14.365 -13.4853   21.506 -25.6523   19.302   3.0983   1.4398   2.5828   1.2461 0.5154817 1.904180 
1 1 1   -7   35   23 o   11.589   0.8478  145.322   19.648  145.323   27.542  145.321   28.037   11.598   1.1874   11.581   1.2105 0.1704407E-01 1.695684 
1 1 1   -7   35   24 o   7.0162   1.1946   59.835   16.760   47.632   23.897   71.649   23.513   6.2048   1.8123   7.8276   1.5567 -1.622804 2.389122 
1 1 1   -7   35   25 o   4.9787   1.0662   22.832   15.702 -19.3941   23.582   56.464   21.046   3.0658   1.4507   6.8916   1.5629 -3.825813 2.132402 
1 1 1   -7   35   26 o   4.8871   1.1049   13.355   16.488   61.605   24.558 -26.2478   22.248   6.9959   1.7574   2.7782   1.3397 4.217731 2.209852 
1 1 1   -7   35   27 o   12.782   1.2142  181.856   31.039   0.0000   0.0000  181.856   31.039  ?   ?    12.782   1.2142      ?      ? 
1 1 1   -7   35   28 o   9.4161   1.4460  104.238   27.231   0.0000   0.0000  104.238   27.231  ?   ?    9.4161   1.4460      ?      ? 
1 1 1   -7   35   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   36    1 o   13.190   0.6858  179.191   18.034  169.086   26.037  188.508   25.001   12.815   1.0159   13.565   0.9215 -0.7506580 1.371608 
1 1 1   -7   36    2 o   12.871   0.6922  170.668   17.759  156.003   25.242  185.041   24.990   12.305   1.0257   13.437   0.9299 -1.131594 1.384491 
1 1 1   -7   36    3 o   5.9024   1.0011   38.211   11.664   37.698   16.319   38.747   16.676   5.8632   1.4092   5.9416   1.4223 -0.7836533E-01 2.002134 
1 1 1   -7   36    4 o   5.5616   1.0141   34.432   11.490   40.480   15.603   27.268   16.982   6.1029   1.3169   5.0203   1.5424 1.082609 2.028174 
1 1 1   -7   36    5 o   16.502   0.9566  279.735   31.572   0.0000   0.0000  279.735   31.572  ?   ?    16.502   0.9566      ?      ? 
1 1 1   -7   36    6 o   18.320   0.9711  345.234   35.581   0.0000   0.0000  345.234   35.581  ?   ?    18.320   0.9711      ?      ? 
1 1 1   -7   36    7 o   9.4194   1.1765   92.518   22.165   0.0000   0.0000   92.518   22.165  ?   ?    9.4194   1.1765      ?      ? 
1 1 1   -7   36    8 o   13.921   0.9765  199.597   27.188  199.597   27.188   0.0000   0.0000   13.921   0.9765  ?   ?       ?      ? 
1 1 1   -7   36    9 o   19.034   0.9375  372.423   35.689  372.423   35.689   0.0000   0.0000   19.034   0.9375  ?   ?       ?      ? 
1 1 1   -7   36   10 o   13.645   0.9628  191.768   26.274  191.768   26.274   0.0000   0.0000   13.645   0.9628  ?   ?       ?      ? 
1 1 1   -7   36   11 o   15.951   0.6884  262.542   21.851  263.779   29.515  261.042   32.504   16.018   0.9213   15.884   1.0232 0.1338930 1.376854 
1 1 1   -7   36   12 o   11.759   0.7487  144.454   17.423  151.082   23.391  136.193   26.114   12.100   0.9666   11.418   1.1435 0.6820383 1.497302 
1 1 1   -7   36   13 o   13.463   0.7407  184.347   19.697  163.847   25.524  214.533   30.973   12.573   1.0151   14.354   1.0789 -1.781007 1.481358 
1 1 1   -7   36   14 o   14.246   0.7506  209.972   20.966  204.304   26.964  218.638   33.344   14.057   0.9591   14.435   1.1550 -0.3783340 1.501296 
1 1 1   -7   36   15 o   4.8865   1.2072   22.952   14.085   16.698   17.447   34.656   23.867   4.2208   1.5607   5.5521   1.8421 -1.331266 2.414349 
1 1 1   -7   36   16 o   11.049   0.8359  128.182   18.051  124.900   23.090  133.341   28.948   10.929   1.0564   11.170   1.2958 -0.2407808 1.671857 
1 1 1   -7   36   17 o   13.503   0.7685  195.180   20.167  210.721   26.363  173.259   31.310   14.254   0.9248   12.752   1.2277 1.502050 1.537032 
1 1 1   -7   36   18 o   9.9201   0.8530  102.773   16.602   78.855   21.904  135.059   25.449   8.5538   1.2804   11.286   1.1274 -2.732515 1.706007 
1 1 1   -7   36   19 o   14.565   0.7320  223.299   21.152  217.042   28.048  231.550   32.209   14.373   0.9757   14.757   1.0913 -0.3836670 1.463901 
1 1 1   -7   36   20 o   5.1540   1.1815   31.254   13.961   33.747   18.631   28.060   21.084   5.3501   1.6098   4.9580   1.7298 0.3920879 2.362927 
1 1 1   -7   36   21 o   2.5162   0.8535 -21.5412   12.454 -16.2765   16.969 -27.6894   18.337   2.5963   1.2291   2.4360   1.1845 0.1602592 1.707015 
1 1 1   -7   36   22 o   6.3578   1.1701   49.740   16.321   25.427   23.463   72.531   22.717   4.8089   1.8036   7.9066   1.4913 -3.097725 2.340286 
1 1 1   -7   36   23 o   3.4299   1.0751  -0.5415   14.565   2.6455   21.838  -3.0953   19.548   3.6205   1.5844   3.2392   1.4535 0.3812635 2.150102 
1 1 1   -7   36   24 o   8.5824   1.0918   87.382   18.328   92.368   25.954   82.423   25.885   8.9399   1.4516   8.2248   1.6312 0.7150822 2.183556 
1 1 1   -7   36   25 o   8.1081   1.1555   80.726   18.083   89.534   26.170   72.679   25.016   8.5906   1.5814   7.6257   1.6851 0.9649444 2.310961 
1 1 1   -7   36   26 o   5.5563   1.8443   41.512   23.925   0.0000   0.0000   41.512   23.925  ?   ?    5.5563   1.8443      ?      ? 
1 1 1   -7   36   27 o   9.7688   1.4055  112.780   27.459   0.0000   0.0000  112.780   27.459  ?   ?    9.7688   1.4055      ?      ? 
1 1 1   -7   37    1 o   12.458   0.6928  160.509   17.228  155.474   24.876  165.151   23.884   12.255   1.0149   12.660   0.9432 -0.4049673 1.385538 
1 1 1   -7   37    2 o   4.8617   1.0413   25.777   10.984   25.302   15.102   26.311   16.004   4.8161   1.4494   4.9073   1.4955 -0.9121943E-01 2.082582 
1 1 1   -7   37    3 o   3.6654   0.9214   9.0698   9.9574   23.151   13.524  -7.5991   14.715   4.6163   1.3676   2.7146   1.2353 1.901749 1.842899 
1 1 1   -7   37    4 o   13.869   0.6824  198.481   18.919  196.444   26.272  200.674   27.266   13.801   0.9518   13.937   0.9782 -0.1359034 1.364826 
1 1 1   -7   37    5 o   9.4348   1.1341   93.025   21.401   0.0000   0.0000   93.025   21.401  ?   ?    9.4348   1.1341      ?      ? 
1 1 1   -7   37    6 o   13.364   1.0168  185.147   27.177   0.0000   0.0000  185.147   27.177  ?   ?    13.364   1.0168      ?      ? 
1 1 1   -7   37    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   37    8 o   14.005   0.9731  202.990   27.255  202.990   27.255   0.0000   0.0000   14.005   0.9731  ?   ?       ?      ? 
1 1 1   -7   37    9 o   14.104   0.9574  205.829   27.006  205.829   27.006   0.0000   0.0000   14.104   0.9574  ?   ?       ?      ? 
1 1 1   -7   37   10 o   4.0186   1.5137   14.322   16.560   14.322   16.560   0.0000   0.0000   4.0186   1.5137  ?   ?       ?      ? 
1 1 1   -7   37   11 o   10.157   0.7961  107.422   16.075   92.986   21.672  125.078   23.967   9.3931   1.1536   10.921   1.0973 -1.527630 1.592148 
1 1 1   -7   37   12 o   3.8945   1.1088   7.1823   12.980   0.0001   16.113   20.459   21.907   3.1666   1.3737   4.6225   1.7410 -1.455897 2.217650 
1 1 1   -7   37   13 o   16.472   0.7190  282.144   23.367  274.234   30.472  293.436   36.405   16.247   0.9378   16.697   1.0902 -0.4496937 1.438018 
1 1 1   -7   37   14 o   8.4739   0.9783   74.923   15.818   60.175   19.842  100.643   26.202   7.3285   1.4049   9.6193   1.3620 -2.290772 1.956666 
1 1 1   -7   37   15 o   6.8464   1.1143   52.696   14.702   44.760   18.768   65.300   23.653   6.2175   1.5217   7.4753   1.6282 -1.257850 2.228569 
1 1 1   -7   37   16 o   3.9994   1.0894   13.145   12.254   7.5157   15.878   21.435   19.269   3.4934   1.4294   4.5053   1.6443 -1.011924 2.178720 
1 1 1   -7   37   17 o   7.3151   1.0319   59.715   14.768   45.843   19.641   77.760   22.401   6.2295   1.5754   8.4007   1.3333 -2.171250 2.063877 
1 1 1   -7   37   18 o   14.862   0.7241  233.350   21.368  224.889   28.361  244.460   32.498   14.596   0.9716   15.129   1.0740 -0.5335045 1.448268 
1 1 1   -7   37   19 o   11.249   0.8206  136.635   18.341  133.257   24.479  140.959   27.695   11.136   1.0991   11.363   1.2187 -0.2271557 1.641114 
1 1 1   -7   37   20 o   9.5043   0.8613   98.132   16.182   92.226   21.106  106.557   25.207   9.2103   1.1458   9.7983   1.2863 -0.5880175 1.722592 
1 1 1   -7   37   21 o   3.7751   1.0972   10.652   13.237   10.592   17.675   10.729   19.974   3.7101   1.5119   3.8402   1.5905 -0.1300950 2.194466 
1 1 1   -7   37   22 o   11.562   0.8486  150.081   19.278  162.163   25.839  134.913   28.952   12.222   1.0571   10.902   1.3278 1.319836 1.697264 
1 1 1   -7   37   23 o   4.8237   1.2259   28.579   15.444   20.365   22.794   35.550   20.998   4.3797   1.7404   5.2678   1.7269 -0.8881159 2.451751 
1 1 1   -7   37   24 o   7.2455   1.2219   68.625   17.626   81.212   25.078   56.336   24.779   8.0463   1.6145   6.4447   1.8345 1.601641 2.443769 
1 1 1   -7   38    1 o   16.743   0.7033  290.483   23.460  309.865   35.105  274.841   31.536   17.229   1.0188   16.258   0.9699 0.9707699 1.406626 
1 1 1   -7   38    2 o   4.8996   1.1243   27.116   12.806   17.638   21.778   32.125   15.833   4.4578   1.7217   5.3413   1.4465 -0.8835669 2.248672 
1 1 1   -7   38    3 o   5.1815   1.0677   29.046   12.183   42.290   18.121   18.120   16.459   6.1070   1.4956   4.2559   1.5243 1.851057 2.135436 
1 1 1   -7   38    4 o   4.4449   1.0009   19.421   12.502 -10.4211   20.549   36.956   15.752   3.1491   1.4431   5.7408   1.3873 -2.591781 2.001848 
1 1 1   -7   38    5 o   12.149   1.0306  154.448   25.040   0.0000   0.0000  154.448   25.040  ?   ?    12.149   1.0306      ?      ? 
1 1 1   -7   38    6 o   16.143   0.9882  271.972   31.904   0.0000   0.0000  271.972   31.904  ?   ?    16.143   0.9882      ?      ? 
1 1 1   -7   38    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   38    8 o   14.891   0.9751  231.792   29.040  231.792   29.040   0.0000   0.0000   14.891   0.9751  ?   ?       ?      ? 
1 1 1   -7   38    9 o   9.3280   1.1338   92.619   21.153   92.619   21.153   0.0000   0.0000   9.3280   1.1338  ?   ?       ?      ? 
1 1 1   -7   38   10 o   8.1497   0.9398   73.873   14.796   78.426   20.036   68.411   21.944   8.5509   1.1716   7.7486   1.4698 0.8022943 1.879590 
1 1 1   -7   38   11 o   12.171   0.7748  161.894   18.296  186.394   24.561  131.348   27.425   13.344   0.9203   10.998   1.2468 2.345840 1.549687 
1 1 1   -7   38   12 o   5.3723   1.0964   35.441   13.707   48.480   17.486   14.658   22.075   6.5200   1.3837   4.2247   1.7012 2.295329 2.192866 
1 1 1   -7   38   13 o   8.4598   0.9454   77.697   15.481   65.679   20.161   94.964   24.167   7.6171   1.3740   9.3024   1.2990 -1.685277 1.890799 
1 1 1   -7   38   14 o   13.950   0.7246  204.573   20.089  188.644   26.639  225.574   30.588   13.348   0.9979   14.552   1.0510 -1.203972 1.449293 
1 1 1   -7   38   15 o   5.9564   1.1233   41.049   13.641   32.066   17.845   53.677   21.158   5.2043   1.5776   6.7085   1.5995 -1.504170 2.246605 
1 1 1   -7   38   16 f   5.7788   1.1165   40.783   13.360   45.286   17.510   34.510   20.666   6.2274   1.4354   5.3302   1.7106 0.8971095 2.233013 
1 1 1   -7   38   17 o   4.1742   1.1126   16.995   12.687   11.185   16.754   24.806   19.424   3.7062   1.4856   4.6422   1.6566 -0.9360268 2.225182 
1 1 1   -7   38   18 o   3.4183   1.0313   4.8314   12.186   2.7273   15.655   8.0667   19.412   3.1623   1.3629   3.6742   1.5481 -0.5119021 2.062519 
1 1 1   -7   38   19 o   4.5428   1.1415   24.293   13.130   27.449   17.281   19.982   20.196   4.7689   1.5667   4.3167   1.6606 0.4522066 2.283017 
1 1 1   -7   38   20 o   12.485   0.7748  168.492   19.194  145.938   25.419  198.415   29.278   11.521   1.1031   13.450   1.0884 -1.928795 1.549687 
1 1 1   -7   38   21 o   7.3823   1.0956   69.948   15.698   82.579   20.553   52.261   24.320   8.5547   1.2013   6.2099   1.8324 2.344823 2.191104 
1 1 1   -7   38   22 o   6.0014   1.1188   43.643   14.564   23.372   19.184   71.222   22.377   4.4125   1.6356   7.5902   1.5269 -3.177743 2.237557 
1 1 1   -7   39    1 o   13.517   0.7169  192.554   19.333  206.219   28.613  181.075   26.225   13.948   1.0257   13.087   1.0020 0.8609791 1.433874 
1 1 1   -7   39    2 f   8.8845   0.8914   84.236   15.589   96.803   24.855   76.087   20.015   9.3802   1.3249   8.3888   1.1930 0.9914627 1.782820 
1 1 1   -7   39    3 o   7.7266   0.9358   66.364   13.859   85.509   20.252   49.503   19.006   8.9244   1.1346   6.5288   1.4886 2.395612 1.871691 
1 1 1   -7   39    4 o   8.1933   0.8750   73.064   14.308   72.318   20.822   73.731   19.694   8.1302   1.2805   8.2564   1.1927 -0.1262293 1.749928 
1 1 1   -7   39    5 o   4.8317   1.5393   26.864   16.759   0.0000   0.0000   26.864   16.759  ?   ?    4.8317   1.5393      ?      ? 
1 1 1   -7   39    6 o   3.9404   1.5039   14.468   16.482   0.0000   0.0000   14.468   16.482  ?   ?    3.9404   1.5039      ?      ? 
1 1 1   -7   39    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   39    8 o   15.257   1.0722  248.712   32.718  248.712   32.718   0.0000   0.0000   15.257   1.0722  ?   ?       ?      ? 
1 1 1   -7   39    9 o   10.927   1.2362  130.474   27.015  130.474   27.015   0.0000   0.0000   10.927   1.2362  ?   ?       ?      ? 
1 1 1   -7   39   10 o   12.415   0.7996  166.243   19.780  185.557   28.463  148.206   27.507   13.151   1.0822   11.680   1.1775 1.470682 1.599286 
1 1 1   -7   39   11 o   6.0466   1.1196   45.407   14.958   22.403   22.092   64.880   20.326   4.5854   1.7432   7.5078   1.4053 -2.922362 2.239125 
1 1 1   -7   39   12 o   6.5444   1.1576   51.482   15.478   70.039   22.969   36.046   20.948   7.6797   1.5489   5.4090   1.7208 2.270636 2.315183 
1 1 1   -7   39   13 o   13.134   0.7990  189.161   20.765  217.790   29.322  160.359   29.410   14.228   1.0304   12.039   1.2215 2.189948 1.598040 
1 1 1   -7   39   14 o   14.009   0.7673  213.596   21.482  221.167   30.276  205.921   30.486   14.285   1.0597   13.733   1.1100 0.5526066 1.534597 
1 1 1   -7   39   15 o   12.725   0.7471  175.128   18.829  170.861   24.862  180.867   28.835   12.609   0.9859   12.841   1.1228 -0.2320395 1.494187 
1 1 1   -7   39   16 o   8.8796   0.9340   87.769   15.715   63.600   20.605  121.376   24.297   7.2926   1.4636   10.467   1.1607 -3.174059 1.867980 
1 1 1   -7   39   17 o   5.1396   1.1507   32.103   13.375   23.472   17.579   43.966   20.609   4.4382   1.5768   5.8409   1.6764 -1.402722 2.301454 
1 1 1   -7   39   18 o   3.5626   1.0498   9.1173   12.562   13.380   16.555   3.3331   19.285   3.7385   1.4840   3.3868   1.4853 0.3516979 2.099614 
1 1 1   -7   40    1 o   5.0064   1.0892   29.663   11.886   32.695   18.116   27.371   15.749   5.1985   1.5924   4.8144   1.4864 0.3841357 2.178338 
1 1 1   -7   40    2 o   4.8692   1.1545   28.013   12.949   28.319   21.694   27.845   16.139   4.8904   1.7501   4.8481   1.5060 0.4231644E-01 2.308910 
1 1 1   -7   40    3 o   15.891   0.7296  270.091   23.133  295.144   33.997  248.488   31.569   16.582   1.0251   15.201   1.0384 1.380470 1.459144 
1 1 1   -7   40    4 o   9.3164   0.8232   95.085   15.337   96.416   21.838   93.790   21.545   9.3808   1.1640   9.2519   1.1643 0.1288872 1.646356 
1 1 1   -7   40    5 o   2.6372   1.2100  -7.0157   14.505   0.0000   0.0000  -7.0157   14.505  ?   ?    2.6372   1.2100      ?      ? 
1 1 1   -7   40    6 o   9.2508   1.1795   94.249   21.823   0.0000   0.0000   94.249   21.823  ?   ?    9.2508   1.1795      ?      ? 
1 1 1   -7   40    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   40    8 o   3.9616   1.6112   13.402   20.020   13.402   20.020   0.0000   0.0000   3.9616   1.6112  ?   ?       ?      ? 
1 1 1   -7   40    9 o   6.6958   1.6192   55.454   21.446   55.454   21.446   0.0000   0.0000   6.6958   1.6192  ?   ?       ?      ? 
1 1 1   -7   40   10 o   3.4597   1.0425   4.9200   12.737   11.262   18.934  -0.3219   17.214   3.7869   1.5565   3.1325   1.3873 0.6543860 2.084999 
1 1 1   -7   40   11 o   3.3615   1.0306   3.3174   12.951  -3.0186   19.806   8.0496   17.117   3.2130   1.4505   3.5101   1.4646 -0.2971082 2.061294 
1 1 1   -7   40   12 o   5.5475   1.2162   39.422   15.013   48.083   22.123   32.029   20.440   6.0739   1.7349   5.0212   1.7050 1.052783 2.432480 
1 1 1   -7   40   13 o   8.3029   1.0648   84.804   16.833  114.811   24.058   56.029   23.559   10.099   1.1911   6.5073   1.7654 3.591382 2.129659 
1 1 1   -7   40   14 o   3.9290   1.1313   14.424   14.090   10.015   20.904   18.094   19.073   3.7600   1.5965   4.0980   1.6033 -0.3380673 2.262626 
1 1 1   -7   41    1 o   8.7412   0.8448   85.076   14.668   99.837   21.810   72.887   19.819   9.4604   1.1527   8.0219   1.2353 1.438521 1.689569 
1 1 1   -7   41    2 o   9.7903   0.8362  106.147   16.170  131.144   24.191   85.960   21.739   10.881   1.1116   8.6991   1.2495 2.182385 1.672408 
1 1 1   -7   41    3 o   5.7182   1.1583   41.720   13.748   42.782   21.911   41.030   17.656   5.6903   1.7526   5.7461   1.5148 -0.5576897E-01 2.316566 
1 1 1   -7   41    4 o   7.2057   1.0057   62.382   13.962   62.356   20.282   62.406   19.248   7.1681   1.4642   7.2432   1.3791 -0.7510471E-01 2.011417 
1 1 1   -7   41    5 o   2.8116   1.2649  -2.6914   14.912   0.0000   0.0000  -2.6914   14.912  ?   ?    2.8116   1.2649      ?      ? 
1 1 1   -7   41    6 o   5.7718   1.5725   42.244   18.645   0.0000   0.0000   42.244   18.645  ?   ?    5.7718   1.5725      ?      ? 
1 1 1   -7   41    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   41    8 o   4.7819   1.7014   29.149   20.473   29.149   20.473   0.0000   0.0000   4.7819   1.7014  ?   ?       ?      ? 
1 1 1   -6    0    1 o   14.685   0.6053  218.165   17.588  237.917   25.012  198.842   24.738   15.356   0.8197   14.013   0.8909 -0.000000 0.000000 
1 1 1   -6    0    2 o   72.075   1.2119  5212.98  174.465  5172.63  246.964  5253.16  246.500   71.795   1.7222   72.355   1.7055 -0.000000 0.000000 
1 1 1   -6    0    3 o   22.504   0.6175  509.019   27.695  502.971   39.360  514.949   38.976   22.370   0.8829   22.638   0.8637 -0.000000 0.000000 
1 1 1   -6    0    4 o  123.394   1.9403 15317.03  478.198 15714.29  676.728 14920.83  675.821  125.003   2.7097  121.784   2.7779 -0.000000 0.000000 
1 1 1   -6    0    5 o   53.256   0.9379  2844.71   99.743  2805.84  141.567  2883.02  140.555   52.892   1.3402   53.619   1.3125 -0.000000 0.000000 
1 1 1   -6    0    6 o   77.062   1.2568  5959.04  193.460  6027.77  274.102  5890.81  273.089   77.507   1.7703   76.618   1.7843 -0.000000 0.000000 
1 1 1   -6    0    7 o   53.924   0.9349  2916.18  100.685  2916.17  142.777  2916.18  142.005   53.924   1.3257   53.925   1.3185 -0.000000 0.000000 
1 1 1   -6    0    8 o   66.193   1.0992  4395.97  145.342  4406.73  205.938  4385.29  205.153   66.274   1.5556   66.112   1.5535 -0.000000 0.000000 
1 1 1   -6    0    9 o   30.188   0.6424  915.178   38.672  873.899   54.874  955.911   54.509   29.507   0.9320   30.869   0.8845 -0.000000 0.000000 
1 1 1   -6    0   10 o   81.360   1.3150  6657.18  213.719  6676.73  302.301  6637.65  302.187   81.480   1.8572   81.240   1.8621 -0.000000 0.000000 
1 1 1   -6    0   11 o   49.650   0.8763  2475.68   86.891  2450.08  122.846  2501.31  122.918   49.392   1.2454   49.909   1.2331 -0.000000 0.000000 
1 1 1   -6    0   12 o   4.2596   0.9404   22.777   7.0307   21.692   9.8405   23.908   10.049   4.1207   1.3477   4.3986   1.3120 -0.000000 0.000000 
1 1 1   -6    0   13 o   14.220   0.5396  204.174   15.242  200.034   21.530  208.334   21.580   14.073   0.7703   14.367   0.7558 -0.000000 0.000000 
1 1 1   -6    0   14 o   44.044   0.8133  1948.14   71.533  1933.71  100.570  1962.91  101.767   43.879   1.1477   44.209   1.1527 -0.000000 0.000000 
1 1 1   -6    0   15 o   28.723   0.6443  828.899   36.914  840.399   51.746  816.982   52.676   28.928   0.8963   28.517   0.9258 -0.000000 0.000000 
1 1 1   -6    0   16 f   32.594   0.6859  1066.30   44.614  1041.51   62.493  1092.06   63.711   32.206   0.9722   32.981   0.9677 -0.000000 0.000000 
1 1 1   -6    0   17 o   32.076   0.6854  1033.20   43.856  1050.50   61.368  1015.14   62.697   32.354   0.9502   31.799   0.9880 -0.000000 0.000000 
1 1 1   -6    0   18 o   2.5897   1.0148   8.0061   7.9153   13.799   12.058   3.6192   10.493   3.0664   1.5629   2.1131   1.2949 -0.000000 0.000000 
1 1 1   -6    0   19 o   34.519   0.7220  1198.03   49.642  1268.90   69.606  1124.66   70.819   35.567   0.9802   33.470   1.0604 -0.000000 0.000000 
1 1 1   -6    0   20 o   32.375   1.0008  1051.88   64.661   0.0000   0.0000  1051.88   64.661   32.375   1.0008   32.375   1.0008 -0.000000 0.000000 
1 1 1   -6    0   21 o   54.915   1.3772  3025.53  151.038   0.0000   0.0000  3025.53  151.038   54.915   1.3772   54.915   1.3772 -0.000000 0.000000 
1 1 1   -6    0   22 o   10.554   0.9791  114.312   20.258   0.0000   0.0000  114.312   20.258   10.554   0.9791   10.554   0.9791 -0.000000 0.000000 
1 1 1   -6    0   23 o   79.979   1.8486  6424.51  295.341  6424.51  295.341   0.0000   0.0000   79.979   1.8486   79.979   1.8486 -0.000000 0.000000 
1 1 1   -6    0   24 o   11.077   0.9460  125.453   20.605  125.453   20.605   0.0000   0.0000   11.077   0.9460   11.077   0.9460 -0.000000 0.000000 
1 1 1   -6    0   25 o   47.320   1.2384  2246.80  117.018  2246.80  117.018   0.0000   0.0000   47.320   1.2384   47.320   1.2384 -0.000000 0.000000 
1 1 1   -6    0   26 o   83.509   1.3777  7022.91  229.440  7445.92  323.381  6594.12  325.584   86.065   1.8807   80.953   2.0138 -0.000000 0.000000 
1 1 1   -6    0   27 o   6.8462   1.2033   54.897   14.216   54.075   20.955   55.597   19.351   6.7276   1.8022   6.9648   1.5949 -0.000000 0.000000 
1 1 1   -6    0   28 o   43.056   0.8436  1862.54   72.468  1894.73  101.146  1828.59  103.880   43.444   1.1660   42.669   1.2195 -0.000000 0.000000 
1 1 1   -6    0   29 o   22.168   0.6925  497.031   30.421  521.052   41.729  469.785   44.442   22.755   0.9204   21.581   1.0351 -0.000000 0.000000 
1 1 1   -6    0   30 o   37.415   0.7856  1406.98   58.620  1405.65   81.308  1408.42   84.591   37.400   1.0891   37.429   1.1324 -0.000000 0.000000 
1 1 1   -6    0   31 o   19.083   0.6969  370.651   26.181  393.207   35.420  343.484   38.872   19.749   0.9010   18.417   1.0634 -0.000000 0.000000 
1 1 1   -6    0   32 o   3.6260   1.4007   18.324   14.370   15.980   19.056   21.415   21.881   3.4034   1.8924   3.8486   2.0655 -0.000000 0.000000 
1 1 1   -6    0   33 o   2.5317   1.1594  -1.5750   13.697  -5.9639   18.048   4.3854   21.033   2.2240   1.4844   2.8393   1.7813 -0.000000 0.000000 
1 1 1   -6    0   34 o   6.4244   1.3715   50.765   15.548   40.077   20.682   64.655   23.578   5.4279   2.0388   7.4209   1.8352 -0.000000 0.000000 
1 1 1   -6    0   35 o   15.410   0.7419  242.824   22.444  251.580   30.307  232.190   33.397   15.743   0.9710   15.077   1.1218 -0.000000 0.000000 
1 1 1   -6    0   36 o   7.5847   1.2883   66.082   16.744   60.959   21.739   73.554   26.254   7.2336   1.7322   7.9358   1.9074 -0.000000 0.000000 
1 1 1   -6    0   37 o   4.7246   1.3465   32.040   15.267   48.388   20.119   9.8507   23.440   6.2358   1.8538   3.2134   1.9532 -0.000000 0.000000 
1 1 1   -6    0   38 o   3.0446   1.2909   9.1021   14.529   15.248   18.968   0.3784   22.599   3.3363   1.8755   2.7529   1.7743 -0.000000 0.000000 
1 1 1   -6    0   39 o   18.923   0.7312  365.998   27.206  386.753   36.701  340.683   40.533   19.551   0.9436   18.294   1.1173 -0.000000 0.000000 
1 1 1   -6    0   40 o   2.1431   1.0448 -17.6347   14.253 -27.2827   18.531  -3.6568   22.305   1.7028   1.2153   2.5834   1.6997 -0.000000 0.000000 
1 1 1   -6    0   41 o   9.4617   1.0675   95.486   18.453   83.167   24.260  112.397   28.424   8.6882   1.5407   10.235   1.4782 -0.000000 0.000000 
1 1 1   -6    0   42 o   15.430   1.1920  244.562   36.282   0.0000   0.0000  244.562   36.282   15.430   1.1920   15.430   1.1920 -0.000000 0.000000 
1 1 1   -6    0   43 o   4.2755   2.2803   27.525   26.515   0.0000   0.0000   27.525   26.515   4.2755   2.2803   4.2755   2.2803 -0.000000 0.000000 
1 1 1   -6    0   44 o   10.586   1.2947  118.501   26.315  118.501   26.315   0.0000   0.0000   10.586   1.2947   10.586   1.2947 -0.000000 0.000000 
1 1 1   -6    0   45 o   20.928   0.9986  445.376   41.582  445.376   41.582   0.0000   0.0000   20.928   0.9986   20.928   0.9986 -0.000000 0.000000 
1 1 1   -6    0   46 o   23.024   1.0002  539.582   45.860  539.582   45.860   0.0000   0.0000   23.024   1.0002   23.024   1.0002 -0.000000 0.000000 
1 1 1   -6    0   47 o   14.030   1.0936  203.712   30.259  203.712   30.259   0.0000   0.0000   14.030   1.0936   14.030   1.0936 -0.000000 0.000000 
1 1 1   -6    0   48 o   8.3875   1.1283   75.406   17.964   75.406   17.964   0.0000   0.0000   8.3875   1.1283   8.3875   1.1283 -0.000000 0.000000 
1 1 1   -6    0   49 o   11.308   0.8876  132.102   19.790  132.102   19.790   0.0000   0.0000   11.308   0.8876   11.308   0.8876 -0.000000 0.000000 
1 1 1   -6    0   50 o   7.0567   1.3478   56.635   17.009   56.635   17.009   0.0000   0.0000   7.0567   1.3478   7.0567   1.3478 -0.000000 0.000000 
1 1 1   -6    0   51 o   2.0140   1.3392  -2.8660   14.446  -2.8660   14.446   0.0000   0.0000   2.0140   1.3392   2.0140   1.3392 -0.000000 0.000000 
1 1 1   -6    0   52 o   4.0018   1.7970   25.181   15.364   25.181   15.364   0.0000   0.0000   4.0018   1.7970   4.0018   1.7970 -0.000000 0.000000 
1 1 1   -6    0   53 o   1.6118   1.1306 -13.0387   13.857 -13.0387   13.857   0.0000   0.0000   1.6118   1.1306   1.6118   1.1306 -0.000000 0.000000 
1 1 1   -6    1    1 o   31.110   0.5035  968.369   31.327  958.421   44.128  978.477   44.482   30.949   0.7129   31.271   0.7112 -0.3221760 1.007023 
1 1 1   -6    1    2 o   20.220   0.4320  409.259   17.451  432.614   24.734  386.109   24.625   20.795   0.5947   19.645   0.6267 1.149935 0.8639880 
1 1 1   -6    1    3 o   97.166   1.1008  9469.36  213.871  9679.55  302.386  9258.97  302.534   98.248   1.5389   96.084   1.5743 2.164383 2.201521 
1 1 1   -6    1    4 f   49.483   0.6320  2450.83   62.540  2468.88   88.427  2432.76   88.464   49.665   0.8902   49.300   0.8972 0.3650055 1.263917 
1 1 1   -6    1    5 o   98.168   1.1034  9664.07  216.629  9616.79  306.337  9711.37  306.384   97.927   1.5641   98.408   1.5567 -0.4816895 2.206749 
1 1 1   -6    1    6 o   9.8346   0.3719   97.198   7.2562   82.628   10.224  111.988   10.300   9.0883   0.5625   10.581   0.4867 -1.492640 0.7438304 
1 1 1   -6    1    7 o   34.214   0.4856  1171.32   33.227  1152.10   46.934  1190.65   47.047   33.932   0.6916   34.496   0.6819 -0.5633049 0.9712340 
1 1 1   -6    1    8 f   39.261   0.5255  1542.68   41.259  1561.35   58.312  1523.95   58.385   39.499   0.7381   39.023   0.7481 0.4764099 1.050953 
1 1 1   -6    1    9 o   18.287   0.3775  334.563   13.807  332.023   19.499  337.118   19.554   18.217   0.5352   18.356   0.5326 -0.1392670 0.7550560 
1 1 1   -6    1   10 o   44.052   0.5663  1943.89   49.886  1900.00   70.524  1987.84   70.575   43.554   0.8096   44.551   0.7921 -0.9968643 1.132638 
1 1 1   -6    1   11 o   23.972   0.4106  575.383   19.678  591.334   27.818  559.405   27.841   24.305   0.5723   23.639   0.5889 0.6659908 0.8211411 
1 1 1   -6    1   12 o   24.907   0.4196  621.216   20.897  606.578   29.523  635.914   29.583   24.612   0.5998   25.201   0.5869 -0.5888500 0.8391699 
1 1 1   -6    1   13 o   31.916   0.4714  1020.47   30.083  1042.65   42.542  998.292   42.545   32.263   0.6593   31.568   0.6739 0.6949654 0.9427341 
1 1 1   -6    1   14 o   41.089   0.5481  1691.78   45.038  1682.93   63.689  1700.64   63.697   40.981   0.7770   41.197   0.7731 -0.2154999 1.096114 
1 1 1   -6    1   15 f   32.716   0.4826  1072.06   31.578  1082.40   44.678  1061.72   44.638   32.874   0.6795   32.558   0.6855 0.3159790 0.9652420 
1 1 1   -6    1   16 o   40.294   0.5449  1626.38   43.909  1614.23   62.102  1638.53   62.090   40.143   0.7735   40.445   0.7676 -0.3015175 1.089735 
1 1 1   -6    1   17 o   30.602   0.4723  937.493   28.901  960.012   40.906  915.047   40.840   30.970   0.6604   30.235   0.6754 0.7346191 0.9446111 
1 1 1   -6    1   18 o   27.258   0.4540  743.573   24.752  736.221   34.988  750.940   35.020   27.123   0.6450   27.393   0.6392 -0.2699738 0.9080771 
1 1 1   -6    1   19 o   68.201   0.8063  4661.54  109.978  4605.47  155.530  4717.61  155.533   67.790   1.1471   68.612   1.1334 -0.8221664 1.612634 
1 1 1   -6    1   20 o   40.516   0.7936  1645.18   64.267  1712.16   90.958  1578.40   90.817   41.342   1.1001   39.691   1.1440 1.650600 1.587143 
1 1 1   -6    1   21 o   22.039   0.6277  486.669   27.623  454.605   38.990  518.982   39.140   21.308   0.9149   22.769   0.8595 -1.460468 1.255304 
1 1 1   -6    1   22 o   65.899   1.1206  4359.39  147.618  4205.45  208.745  4513.38  208.781   64.731   1.6124   67.067   1.5565 -2.336273 2.241104 
1 1 1   -6    1   23 o   34.626   0.7294  1200.03   50.510  1200.03   50.510   0.0000   0.0000   34.626   0.7294  ?   ?       ?      ? 
1 1 1   -6    1   24 o   27.255   0.6588  746.591   35.724  658.984   50.533  834.117   50.510   25.649   0.9851   28.862   0.8750 -3.212845 1.317597 
1 1 1   -6    1   25 o   87.755   1.4234  7758.77  249.723  8008.70  353.298  7509.22  353.026   89.178   1.9809   86.332   2.0446 2.845421 2.846777 
1 1 1   -6    1   26 o   12.415   0.6152  150.343   14.446  166.662   25.448  142.584   17.548   12.896   0.9867   11.934   0.7352 0.9623051 1.230468 
1 1 1   -6    1   27 f   43.257   0.5932  1874.26   51.322  1870.34   72.606  1878.18   72.555   43.211   0.8401   43.302   0.8378 -0.9067535E-01 1.186456 
1 1 1   -6    1   28 o   16.460   0.4964  271.285   16.342  269.204   23.159  273.349   23.064   16.397   0.7062   16.523   0.6979 -0.1260090 0.9928904 
1 1 1   -6    1   29 o   16.847   0.4958  284.435   16.692  271.086   23.600  297.800   23.614   16.450   0.7173   17.243   0.6847 -0.7928448 0.9916602 
1 1 1   -6    1   30 f   30.802   0.5136  951.099   31.621  987.617   44.746  914.670   44.692   31.394   0.7127   30.210   0.7397 1.184042 1.027140 
1 1 1   -6    1   31 o   5.4803   0.9574   31.535   10.476   27.300   14.867   35.713   14.765   5.1213   1.4078   5.8394   1.2979 -0.7180490 1.914830 
1 1 1   -6    1   32 o   20.602   0.4838  425.615   19.934  423.840   28.203  427.386   28.179   20.559   0.6859   20.645   0.6824 -0.8610725E-01 0.9675659 
1 1 1   -6    1   33 o   48.833   0.6460  2397.92   63.084  2368.52   89.180  2427.36   89.249   48.531   0.9188   49.134   0.9082 -0.6023483 1.291910 
1 1 1   -6    1   34 o   13.030   0.5424  170.617   14.119  162.600   20.090  178.442   19.847   12.725   0.7894   13.334   0.7442 -0.6085606 1.084898 
1 1 1   -6    1   35 o   27.958   0.5056  784.916   28.268  796.691   39.994  773.161   39.960   28.169   0.7099   27.748   0.7201 0.4206963 1.011149 
1 1 1   -6    1   36 o   36.929   0.5589  1370.40   41.276  1379.32   58.463  1361.53   58.284   37.049   0.7890   36.809   0.7917 0.2402802 1.117723 
1 1 1   -6    1   37 o   22.100   0.4943  490.716   21.846  488.647   30.907  492.782   30.884   22.053   0.7007   22.147   0.6973 -0.9362602E-01 0.9885346 
1 1 1   -6    1   38 f   30.411   0.5227  930.147   31.792  919.557   44.977  940.722   44.946   30.237   0.7437   30.585   0.7348 -0.3481083 1.045475 
1 1 1   -6    1   39 o   11.844   0.5795  141.402   13.719  137.286   19.548  145.398   19.258   11.672   0.8374   12.016   0.8014 -0.3437757 1.159065 
1 1 1   -6    1   40 o   15.788   0.5285  250.885   16.687  256.342   23.655  245.480   23.543   15.960   0.7411   15.617   0.7538 0.3434820 1.057062 
1 1 1   -6    1   41 o   27.166   0.6457  735.356   32.750  775.082   58.489  717.213   39.528   27.645   1.0579   26.688   0.7406 0.9564667 1.291334 
1 1 1   -6    1   42 o   11.326   0.9947  133.379   21.986  100.040   30.917  167.489   31.273   9.8384   1.5712   12.813   1.2204 -2.974405 1.989486 
1 1 1   -6    1   43 o   35.734   0.8362  1305.44   59.716  1247.32   84.475  1363.49   84.427   34.921   1.2095   36.547   1.1551 -1.625889 1.672457 
1 1 1   -6    1   44 f   11.267   1.1909  130.065   26.835  130.065   26.835   0.0000   0.0000   11.267   1.1909  ?   ?       ?      ? 
1 1 1   -6    1   45 o   18.263   0.7158  341.268   26.065  311.275   36.912  371.096   36.810   17.444   1.0580   19.082   0.9645 -1.638830 1.431674 
1 1 1   -6    1   46 o   23.078   0.7083  545.809   32.694  546.003   46.223  545.615   46.251   23.083   1.0012   23.074   1.0022 0.8768082E-02 1.416664 
1 1 1   -6    1   47 o   13.787   0.7709  196.640   21.254  201.315   30.076  191.977   30.038   13.956   1.0775   13.618   1.1029 0.3380499 1.541898 
1 1 1   -6    1   48 o   7.2119   0.8623   55.419   12.127   57.980   16.788   52.625   17.535   7.4601   1.1252   6.9637   1.3070 0.4963727 1.724663 
1 1 1   -6    1   49 o   7.7933   0.7744   63.505   12.056   59.512   16.832   67.713   17.277   7.5350   1.1169   8.0517   1.0729 -0.5167470 1.548737 
1 1 1   -6    1   50 o   7.5507   0.8256   62.021   11.963   73.191   16.804   50.542   17.034   8.3556   1.0055   6.7458   1.3098 1.609804 1.651269 
1 1 1   -6    1   51 o   13.496   0.5700  189.378   15.320  209.724   21.733  169.284   21.598   14.243   0.7629   12.748   0.8471 1.495090 1.140013 
1 1 1   -6    1   52 o   3.5975   0.9837   10.569   10.407   17.732   14.774   3.5137   14.662   4.0557   1.4450   3.1392   1.3351 0.9165285 1.967406 
1 1 1   -6    1   53 o   2.8107   0.8683  -4.6758   10.074   9.3005   14.250 -18.6439   14.245   3.4066   1.3685   2.2148   1.0690 1.191856 1.736578 
1 1 1   -6    2    1 o  103.092   1.1662 10661.86  240.460 10655.70  339.768 10668.04  340.357  103.062   1.6484  103.122   1.6503 -0.5931091E-01 2.332483 
1 1 1   -6    2    2 o   55.094   0.6940  3039.46   76.442  3136.43  108.151  2942.66  108.060   55.973   0.9661   54.215   0.9966 1.758533 1.387993 
1 1 1   -6    2    3 o   53.452   0.6738  2860.61   72.017  2925.76  101.758  2795.24  101.938   54.063   0.9411   52.842   0.9646 1.220936 1.347618 
1 1 1   -6    2    4 o   19.428   0.4093  377.773   15.895  390.404   22.422  365.015   22.536   19.755   0.5675   19.102   0.5899 0.6534309 0.8185655 
1 1 1   -6    2    5 o   53.540   0.6640  2869.69   71.100  2911.21  100.500  2828.09  100.600   53.928   0.9318   53.152   0.9463 0.7763557 1.328080 
1 1 1   -6    2    6 o   12.725   0.3687  162.162   9.3581  147.282   13.164  177.363   13.305   12.134   0.5425   13.316   0.4996 -1.181951 0.7374817 
1 1 1   -6    2    7 o   49.149   0.6158  2418.38   60.515  2475.69   85.502  2360.85   85.661   49.733   0.8596   48.564   0.8819 1.168343 1.231560 
1 1 1   -6    2    8 o   52.274   0.6416  2735.95   67.081  2744.02   94.810  2727.86   94.923   52.352   0.9055   52.197   0.9093 0.1547012 1.283251 
1 1 1   -6    2    9 o   13.569   0.3626  184.248   9.8317  175.364   13.854  193.261   13.955   13.239   0.5232   13.898   0.5020 -0.6594181 0.7251207 
1 1 1   -6    2   10 o   64.089   0.7550  4120.33   96.764  4035.50  136.782  4205.31  136.909   63.426   1.0783   64.751   1.0572 -1.324577 1.510075 
1 1 1   -6    2   11 o   15.579   0.3722  242.990   11.590  232.826   16.343  253.275   16.440   15.251   0.5358   15.908   0.5167 -0.6562204 0.7443492 
1 1 1   -6    2   12 f   13.663   0.3761  187.107   10.263  198.146   14.476  175.951   14.553   14.069   0.5145   13.257   0.5489 0.8123035 0.7522753 
1 1 1   -6    2   13 o   41.933   0.5526  1762.42   46.346  1755.03   65.520  1769.82   65.566   41.845   0.7829   42.021   0.7802 -0.1762581 1.105254 
1 1 1   -6    2   14 o   31.853   0.4735  1016.28   30.156  1044.73   42.677  987.914   42.616   32.298   0.6607   31.407   0.6785 0.8918037 0.9469858 
1 1 1   -6    2   15 o   87.024   0.9921  7623.66  172.669  7607.27  244.197  7640.04  244.183   86.930   1.4046   87.118   1.4015 -0.1882858 1.984156 
1 1 1   -6    2   16 o   48.891   0.6203  2395.36   60.654  2405.26   85.782  2385.47   85.775   48.992   0.8755   48.790   0.8790 0.2023926 1.240610 
1 1 1   -6    2   17 o   11.365   0.4119  129.298   9.3587  125.558   13.276  132.993   13.194   11.201   0.5926   11.528   0.5723 -0.3271484 0.8238325 
1 1 1   -6    2   18 o   7.1352   0.5092   51.090   7.2463   47.482   10.352   54.555   10.147   6.8873   0.7515   7.3831   0.6871 -0.4957700 1.018319 
1 1 1   -6    2   19 o   15.233   0.5417  243.974   15.070  202.049   26.244  264.600   18.408   14.205   0.9238   16.262   0.5660 -2.057728 1.083380 
1 1 1   -6    2   20 o   40.736   0.6910  1668.69   52.772  1641.82   92.054  1681.85   64.407   40.481   1.1370   40.992   0.7856 -0.5107117 1.382007 
1 1 1   -6    2   21 o   27.146   0.6638  737.851   36.035  730.669   50.984  745.019   50.938   27.013   0.9437   27.278   0.9337 -0.2643337 1.327521 
1 1 1   -6    2   22 o  130.036   2.0319 17008.34  528.444 17008.34  528.444   0.0000   0.0000  130.036   2.0319  ?   ?       ?      ? 
1 1 1   -6    2   23 o   69.655   1.1661  4862.73  162.454  4862.73  162.454   0.0000   0.0000   69.655   1.1661  ?   ?       ?      ? 
1 1 1   -6    2   24 o   35.228   0.7321  1243.32   51.577  1244.32   73.278  1242.35   72.609   35.242   1.0397   35.214   1.0310 0.2732849E-01 1.464162 
1 1 1   -6    2   25 o   74.484   1.2350  5581.22  183.841  5825.44  260.162  5337.65  259.819   76.121   1.7089   72.847   1.7833 3.273933 2.469909 
1 1 1   -6    2   26 o   18.931   0.5660  356.333   20.194  366.529   35.251  351.352   24.637   19.127   0.9215   18.736   0.6575 0.3917274 1.131991 
1 1 1   -6    2   27 o   19.562   0.4733  383.069   18.514  382.081   25.942  384.095   26.430   19.537   0.6639   19.588   0.6747 -0.5109215E-01 0.9465588 
1 1 1   -6    2   28 o   19.243   0.4833  370.678   18.500  321.514   25.713  423.447   26.639   17.919   0.7175   20.567   0.6476 -2.647776 0.9665375 
1 1 1   -6    2   29 o   15.555   0.5066  243.018   15.696  268.942   22.228  217.236   22.167   16.386   0.6782   14.724   0.7527 1.661928 1.013218 
1 1 1   -6    2   30 o   7.1702   0.7845   51.616   11.233   47.660   15.627   55.845   16.157   6.8854   1.1348   7.4550   1.0836 -0.5695543 1.569057 
1 1 1   -6    2   31 o   14.729   0.5176  217.662   15.211  199.097   21.366  236.743   21.661   14.090   0.7582   15.368   0.7048 -1.277436 1.035141 
1 1 1   -6    2   32 o   8.6806   0.6751   76.370   11.587   63.510   16.440   89.067   16.335   7.9445   1.0347   9.4168   0.8673 -1.472363 1.350111 
1 1 1   -6    2   33 o   20.421   0.4872  418.293   19.897  425.312   28.291  411.424   27.988   20.591   0.6870   20.251   0.6910 0.3393497 0.9744124 
1 1 1   -6    2   34 o   16.419   0.5042  270.592   16.548  258.914   23.357  282.363   23.450   16.062   0.7271   16.776   0.6989 -0.7138634 1.008493 
1 1 1   -6    2   35 o   7.9503   2.3519   25.182   62.777   14.774   90.625   34.783   87.042   7.7859   3.3155   8.1146   3.3365 -0.3287091 4.703712 
1 1 1   -6    2   36 o   4.6156   0.9310   20.788   10.204   35.853   14.175   4.5820   14.702   5.8436   1.2506   3.3876   1.3795 2.455998 1.862037 
1 1 1   -6    2   37 o   17.970   0.5026  324.472   18.060  330.648   25.700  318.447   25.385   18.139   0.7084   17.801   0.7130 0.3384094 1.005126 
1 1 1   -6    2   38 o   20.909   0.4988  439.451   20.858  439.471   29.391  439.431   29.604   20.910   0.7028   20.908   0.7080 0.1758575E-02 0.9975960 
1 1 1   -6    2   39 o   8.1632   0.7429   67.454   12.102   61.695   16.939   73.457   17.295   7.8040   1.0853   8.5224   1.0147 -0.7183723 1.485742 
1 1 1   -6    2   40 o   23.123   0.5064  538.039   23.411  523.795   33.214  552.102   33.004   22.817   0.7279   23.430   0.7043 -0.6129704 1.012838 
1 1 1   -6    2   41 o   11.846   0.8011  148.098   16.845  130.354   31.241  155.372   20.002   11.280   1.3848   12.413   0.8057 -1.133780 1.602147 
1 1 1   -6    2   42 o   21.214   0.7619  457.172   32.320  458.216   46.123  456.165   45.302   21.235   1.0860   21.193   1.0688 0.4229355E-01 1.523731 
1 1 1   -6    2   43 o   19.668   1.1177  394.409   43.965  394.409   43.965   0.0000   0.0000   19.668   1.1177  ?   ?       ?      ? 
1 1 1   -6    2   44 o   14.861   0.7981  223.320   23.721  223.320   23.721   0.0000   0.0000   14.861   0.7981  ?   ?       ?      ? 
1 1 1   -6    2   45 o   15.738   0.7413  253.567   23.259  279.316   33.158  228.624   32.634   16.540   1.0023   14.936   1.0925 1.604780 1.482635 
1 1 1   -6    2   46 o   8.6342   0.8857   76.105   14.869   83.211   24.454   71.937   18.728   8.9161   1.3713   8.3522   1.1212 0.5639496 1.771329 
1 1 1   -6    2   47 o   11.802   0.6566  130.307   14.346  177.218   27.217  112.259   16.881   13.107   1.0383   10.496   0.8042 2.610657 1.313261 
1 1 1   -6    2   48 o   5.7220   1.1065   38.282   13.181   26.071   22.301   44.838   16.341   5.0330   1.7773   6.4109   1.3185 -1.377817 2.212946 
1 1 1   -6    2   49 o   14.892   0.5523  227.513   16.369  254.533   23.270  201.045   23.031   15.788   0.7370   13.996   0.8228 1.792272 1.104574 
1 1 1   -6    2   50 o   3.1701   0.9418   1.6448   10.487   10.085   15.021  -6.3810   14.648   3.6145   1.4203   2.7257   1.2373 0.8887553 1.883622 
1 1 1   -6    2   51 o   7.3584   0.8280   59.206   11.876   54.513   16.911   63.773   16.682   6.9890   1.2560   7.7277   1.0793 -0.7386889 1.656044 
1 1 1   -6    2   52 o   3.9099   0.9987   14.325   10.723   25.127   15.271   3.8210   15.059   4.6353   1.4686   3.1845   1.3537 1.450820 1.997349 
1 1 1   -6    2   53 o   4.5209   1.0633   24.626   11.397   19.730   17.578   28.177   14.971   4.2090   1.5645   4.8328   1.4405 -0.6237183 2.126698 
1 1 1   -6    3    1 o   33.235   0.5200  1105.24   34.567  1103.92   48.816  1106.56   48.954   33.215   0.7349   33.255   0.7361 -0.3968430E-01 1.040085 
1 1 1   -6    3    2 o   29.858   0.4889  892.528   29.173  928.105   41.155  856.597   41.359   30.457   0.6756   29.259   0.7068 1.197561 0.9777576 
1 1 1   -6    3    3 o   75.832   0.8864  5760.95  134.431  5713.97  190.045  5808.00  190.183   75.522   1.2582   76.142   1.2489 -0.6198959 1.772797 
1 1 1   -6    3    4 o   23.050   0.4288  531.512   19.765  532.515   27.910  530.503   27.994   23.071   0.6049   23.028   0.6078 0.4367065E-01 0.8575052 
1 1 1   -6    3    5 o   97.259   1.0953  9486.91  213.037  9360.30  301.148  9613.74  301.410   96.608   1.5586   97.911   1.5392 -1.302666 2.190534 
1 1 1   -6    3    6 o   74.287   0.8599  5528.87  127.748  5454.70  180.503  5603.31  180.824   73.787   1.2231   74.787   1.2089 -1.000008 1.719766 
1 1 1   -6    3    7 o   13.794   0.3668  190.379   10.117  192.885   14.247  187.831   14.369   13.886   0.5130   13.703   0.5243 0.1832361 0.7335353 
1 1 1   -6    3    8 o   69.844   0.8116  4889.09  113.371  4892.00  160.229  4886.17  160.433   69.865   1.1467   69.823   1.1489 0.4197693E-01 1.623211 
1 1 1   -6    3    9 f   25.656   0.4202  658.768   21.560  660.388   30.385  657.125   30.597   25.688   0.5914   25.624   0.5970 0.6373024E-01 0.8403878 
1 1 1   -6    3   10 o   49.286   0.6142  2434.57   60.539  2424.22   85.514  2444.98   85.716   49.181   0.8694   49.392   0.8677 -0.2103233 1.228311 
1 1 1   -6    3   11 o   49.492   0.6168  2456.07   61.050  2437.22   86.304  2474.96   86.372   49.301   0.8753   49.683   0.8692 -0.3811836 1.233559 
1 1 1   -6    3   12 f   36.987   0.5094  1371.00   37.668  1329.51   53.221  1412.65   53.319   36.425   0.7306   37.549   0.7100 -1.123814 1.018733 
1 1 1   -6    3   13 o   36.518   0.5077  1336.07   37.082  1321.33   52.397  1350.85   52.487   36.316   0.7214   36.720   0.7147 -0.4041481 1.015483 
1 1 1   -6    3   14 o   50.601   0.6329  2567.46   64.052  2535.76   90.571  2599.18   90.595   50.288   0.9005   50.914   0.8897 -0.6265526 1.265886 
1 1 1   -6    3   15 o   53.870   0.6651  2910.62   71.652  2958.94  101.349  2862.33  101.315   54.319   0.9329   53.422   0.9483 0.8965721 1.330227 
1 1 1   -6    3   16 o   50.479   0.6341  2553.37   64.019  2528.16   90.547  2578.56   90.527   50.229   0.9013   50.729   0.8923 -0.4992676 1.268284 
1 1 1   -6    3   17 o   19.606   0.4133  384.895   16.187  406.532   22.930  363.400   22.854   20.156   0.5688   19.056   0.5996 1.099905 0.8265031 
1 1 1   -6    3   18 o   26.018   0.4469  677.655   23.243  652.865   32.881  702.412   32.860   25.542   0.6437   26.494   0.6201 -0.9521675 0.8938043 
1 1 1   -6    3   19 o   53.934   0.8281  2919.51   83.929  2902.18  146.110  2928.05  102.532   53.794   1.3580   54.073   0.9481 -0.2791214 1.656250 
1 1 1   -6    3   20 o   15.196   0.5169  228.366   14.876  239.506   25.826  222.835   18.199   15.468   0.8348   14.924   0.6097 0.5445042 1.033777 
1 1 1   -6    3   21 o   35.354   0.7401  1252.19   52.309  1209.42   73.914  1295.10   74.038   34.748   1.0636   35.960   1.0294 -1.211697 1.480174 
1 1 1   -6    3   22 o   17.260   0.6051  298.061   20.889  298.061   20.889   0.0000   0.0000   17.260   0.6051  ?   ?       ?      ? 
1 1 1   -6    3   23 o   37.869   0.7653  1435.49   57.964  1435.49   57.964   0.0000   0.0000   37.869   0.7653  ?   ?       ?      ? 
1 1 1   -6    3   24 o   45.968   0.8532  2118.32   78.432  2150.42  111.187  2086.52  110.656   46.315   1.2003   45.620   1.2128 0.6944771 1.706360 
1 1 1   -6    3   25 o   44.558   0.7242  1977.95   61.072  2024.63  105.582  1954.47   74.868   44.937   1.1748   44.179   0.8473 0.7575188 1.448480 
1 1 1   -6    3   26 o   51.377   0.7877  2602.11   77.025  2790.12  132.975  2507.18   94.491   52.730   1.2609   50.023   0.9445 2.707108 1.575399 
1 1 1   -6    3   27 o   7.3223   0.9586   58.817   12.657   44.326   21.695   66.294   15.584   6.5118   1.6606   8.1329   0.9581 -1.621098 1.917174 
1 1 1   -6    3   28 o   49.693   0.6492  2475.62   64.492  2383.36   91.134  2568.16   91.277   48.763   0.9345   50.622   0.9015 -1.859283 1.298453 
1 1 1   -6    3   29 o   12.666   0.5462  160.855   13.829  158.459   19.795  163.140   19.329   12.574   0.7872   12.759   0.7574 -0.1854172 1.092407 
1 1 1   -6    3   30 o   31.690   0.5177  1006.56   32.807  994.399   46.439  1018.68   46.354   31.498   0.7372   31.882   0.7270 -0.3831806 1.035328 
1 1 1   -6    3   31 o   26.827   0.4948  721.503   26.545  737.885   37.588  705.205   37.492   27.131   0.6927   26.522   0.7068 0.6089401 0.9896537 
1 1 1   -6    3   32 o   23.828   0.4859  569.445   23.140  544.808   32.609  594.436   32.842   23.307   0.6995   24.348   0.6744 -1.040920 0.9717028 
1 1 1   -6    3   33 o   10.155   0.6103  103.589   12.390  107.299   17.708  100.031   17.342   10.333   0.8569   9.9762   0.8692 0.3567905 1.220530 
1 1 1   -6    3   34 o   19.379   0.4901  376.805   18.977  399.284   27.024  354.936   26.655   19.951   0.6773   18.808   0.7086 1.143316 0.9802259 
1 1 1   -6    3   35 o   7.7899   0.7248   61.205   11.292   61.905   16.064   60.521   15.877   7.8339   1.0253   7.7459   1.0249 0.8799458E-01 1.449686 
1 1 1   -6    3   36 o   23.666   0.4959  562.787   23.438  595.955   33.108  529.466   33.184   24.369   0.6793   22.964   0.7225 1.404930 0.9917185 
1 1 1   -6    3   37 o   15.379   0.5177  237.786   15.922  237.799   22.585  237.772   22.450   15.379   0.7343   15.379   0.7299 0.3681183E-03 1.035309 
1 1 1   -6    3   38 o   6.7542   0.8633   47.804   11.244   37.012   15.973   58.403   15.831   5.9097   1.3770   7.5987   1.0417 -1.689009 1.726606 
1 1 1   -6    3   39 o   8.8101   0.6984   78.470   12.288   84.033   17.510   73.072   17.249   9.1204   0.9599   8.4998   1.0147 0.6206350 1.396811 
1 1 1   -6    3   40 o   24.299   0.6365  591.989   28.749  606.926   51.437  585.203   34.670   24.479   1.0506   24.119   0.7187 0.3607178 1.272939 
1 1 1   -6    3   41 o   15.321   0.6988  241.917   19.427  227.412   35.440  248.148   23.227   14.945   1.1857   15.697   0.7399 -0.7524805 1.397618 
1 1 1   -6    3   42 o   4.5017   1.1460   18.503   13.202   3.0383   25.144   24.389   15.512   4.1579   1.7574   4.8455   1.4713 -0.6876421 2.292003 
1 1 1   -6    3   43 o   21.488   0.7329  465.631   31.495  465.631   31.495   0.0000   0.0000   21.488   0.7329  ?   ?       ?      ? 
1 1 1   -6    3   44 o   20.072   0.7404  406.803   29.723  406.803   29.723   0.0000   0.0000   20.072   0.7404  ?   ?       ?      ? 
1 1 1   -6    3   45 o   14.723   0.7381  221.729   21.729  214.482   30.436  229.262   31.032   14.475   1.0513   14.971   1.0364 -0.4953146 1.476296 
1 1 1   -6    3   46 o   11.486   0.7252  134.616   16.257  139.137   26.174  131.775   20.744   11.612   1.1270   11.361   0.9130 0.2508087 1.450420 
1 1 1   -6    3   47 o   10.042   0.7748  103.519   15.206  108.836   24.465  100.172   19.411   10.216   1.1974   9.8673   0.9836 0.3490477 1.549555 
1 1 1   -6    3   48 f   5.0354   1.1350   26.835   12.577   31.264   20.548   24.182   15.904   5.3322   1.7051   4.7387   1.4985 0.5934839 2.269989 
1 1 1   -6    3   49 o   7.1735   0.8654   55.045   12.146   59.311   17.623   51.185   16.765   7.4992   1.1750   6.8477   1.2709 0.6515093 1.730822 
1 1 1   -6    3   50 o   8.9671   0.7060   84.573   12.577   96.533   17.947   73.032   17.629   9.6183   0.9329   8.3158   1.0600 1.302545 1.412081 
1 1 1   -6    3   51 o   5.5502   0.8732   34.185   11.260   63.633   16.020   5.4311   15.831   7.7371   1.0353   3.3632   1.4064 4.373876 1.746337 
1 1 1   -6    3   52 o   4.7509   0.9575   25.534   10.814   8.4449   15.465   41.889   15.128   3.4652   1.4134   6.0366   1.2921 -2.571355 1.915000 
1 1 1   -6    3   53 o   2.9621   0.9228  -0.7213   10.909  -9.5640   16.992   5.4789   14.228   2.7528   1.2794   3.1714   1.3302 -0.4186172 1.845631 
1 1 1   -6    4    1 o   18.198   0.4339  331.322   15.792  329.345   22.295  333.313   22.373   18.144   0.6144   18.253   0.6129 -0.1089935 0.8678063 
1 1 1   -6    4    2 o   25.281   0.4597  639.399   23.232  611.932   32.662  667.524   33.052   24.731   0.6604   25.830   0.6398 -1.099356 0.9194545 
1 1 1   -6    4    3 o   63.227   0.7640  4003.19   96.613  4006.18  136.619  4000.19  136.644   63.250   1.0800   63.203   1.0810 0.4734802E-01 1.528043 
1 1 1   -6    4    4 o   29.801   0.4732  889.233   28.162  832.773   39.740  946.192   39.915   28.849   0.6887   30.752   0.6490 -1.902872 0.9463313 
1 1 1   -6    4    5 o   61.698   0.7419  3812.35   91.535  3725.94  129.304  3899.14  129.597   60.997   1.0599   62.400   1.0384 -1.403385 1.483844 
1 1 1   -6    4    6 o   49.687   0.6235  2471.50   61.956  2427.75   87.413  2515.66   87.827   49.245   0.8875   50.129   0.8760 -0.8844452 1.247038 
1 1 1   -6    4    7 o   34.095   0.4859  1163.29   33.128  1139.05   46.660  1187.93   47.043   33.737   0.6915   34.453   0.6827 -0.7165184 0.9717592 
1 1 1   -6    4    8 o   47.276   0.5963  2238.35   56.380  2199.37   79.571  2277.65   79.896   46.862   0.8490   47.690   0.8377 -0.8276405 1.192671 
1 1 1   -6    4    9 o   14.357   0.3654  206.346   10.488  210.597   14.755  202.006   14.910   14.507   0.5086   14.207   0.5247 0.2992926 0.7307422 
1 1 1   -6    4   10 o   25.630   0.4218  658.113   21.593  615.162   30.441  701.608   30.633   24.787   0.6140   26.473   0.5786 -1.686234 0.8436818 
1 1 1   -6    4   11 o   21.931   0.3997  481.533   17.530  475.373   24.743  487.740   24.839   21.790   0.5678   22.072   0.5627 -0.2818546 0.7993497 
1 1 1   -6    4   12 o   25.310   0.4239  641.487   21.457  638.898   30.292  644.095   30.397   25.259   0.5996   25.362   0.5993 -0.1025486 0.8477483 
1 1 1   -6    4   13 o   15.531   0.3806  241.547   11.815  232.607   16.718  250.466   16.698   15.244   0.5484   15.819   0.5278 -0.5749760 0.7611159 
1 1 1   -6    4   14 o   24.817   0.4260  616.648   21.142  618.319   29.879  614.973   29.920   24.851   0.6012   24.783   0.6036 0.6745338E-01 0.8519248 
1 1 1   -6    4   15 o   17.206   0.3965  296.653   13.623  278.354   19.293  314.848   19.238   16.676   0.5785   17.736   0.5423 -1.060566 0.7929462 
1 1 1   -6    4   16 o   25.067   0.4335  628.909   21.735  624.487   30.751  633.325   30.726   24.979   0.6155   25.155   0.6107 -0.1763020 0.8670986 
1 1 1   -6    4   17 o   30.790   0.4740  948.930   29.184  928.575   41.304  969.223   41.240   30.460   0.6780   31.120   0.6626 -0.6601372 0.9480231 
1 1 1   -6    4   18 o   63.763   0.9373  4075.56  112.490  4084.58  195.599  4071.11  137.504   63.783   1.5333   63.742   1.0786 0.4104233E-01 1.874677 
1 1 1   -6    4   19 o   18.060   0.5211  329.473   17.619  317.687   30.652  335.288   21.531   17.814   0.8604   18.306   0.5881 -0.4922581 1.042144 
1 1 1   -6    4   20 o   14.648   0.5235  214.320   14.451  215.937   25.100  213.519   17.674   14.687   0.8545   14.608   0.6049 0.7852173E-01 1.046942 
1 1 1   -6    4   21 o   2.9853   0.7890  -0.9888   6.8599   16.583   12.228  -9.0597   8.2869   4.1167   1.3152   1.8540   0.8720 2.262727 1.578001 
1 1 1   -6    4   22 o   79.898   1.3075  6400.35  208.938  6400.35  208.938   0.0000   0.0000   79.898   1.3075  ?   ?       ?      ? 
1 1 1   -6    4   23 o   32.589   0.7089  1062.98   46.207  1062.98   46.207   0.0000   0.0000   32.589   0.7089  ?   ?       ?      ? 
1 1 1   -6    4   24 o   16.064   0.6498  258.243   20.877  258.243   20.877   0.0000   0.0000   16.064   0.6498  ?   ?       ?      ? 
1 1 1   -6    4   25 o   20.382   0.5513  407.278   21.102  440.857   37.528  391.752   25.519   20.980   0.8944   19.784   0.6449 1.195246 1.102666 
1 1 1   -6    4   26 o   34.275   0.6383  1178.71   41.203  1171.42   71.411  1182.35   50.447   34.185   1.0445   34.365   0.7340 -0.1800957 1.276588 
1 1 1   -6    4   27 o   19.340   0.5796  374.217   21.324  376.189   36.306  373.179   26.347   19.374   0.9370   19.306   0.6823 0.6762314E-01 1.159109 
1 1 1   -6    4   28 o   11.264   0.5510  126.738   12.394  117.530   17.053  137.048   18.044   10.832   0.7872   11.697   0.7713 -0.8653097 1.102081 
1 1 1   -6    4   29 o   37.794   0.5563  1432.18   42.016  1365.49   59.256  1499.61   59.585   36.907   0.8028   38.681   0.7702 -1.773781 1.112508 
1 1 1   -6    4   30 o   4.9184   0.9400   24.629   10.139   11.733   14.350   37.485   14.328   3.8426   1.4165   5.9942   1.2362 -2.151558 1.880050 
1 1 1   -6    4   31 o   13.270   0.5279  176.783   13.994  166.995   19.821  186.510   19.759   12.903   0.7681   13.638   0.7244 -0.7353916 1.055810 
1 1 1   -6    4   32 o   6.9420   0.8049   49.591   10.828   42.540   15.339   56.594   15.286   6.3848   1.2460   7.4992   1.0192 -1.114344 1.609705 
1 1 1   -6    4   33 o   17.893   0.4896  321.326   17.508  337.145   24.812  305.638   24.708   18.333   0.6767   17.453   0.7079 0.8801937 0.9792628 
1 1 1   -6    4   34 o   2.7656   0.8608  -3.6558   9.2511  -2.1418   12.949  -5.2339   13.221   2.8261   1.2287   2.7050   1.2059 0.1210349 1.721578 
1 1 1   -6    4   35 o   13.141   0.5329  173.552   13.995  165.386   19.722  181.833   19.862   12.828   0.7687   13.454   0.7381 -0.6253567 1.065720 
1 1 1   -6    4   36 o   19.802   0.4951  393.564   19.595  414.234   27.935  373.542   27.493   20.315   0.6875   19.289   0.7127 1.026274 0.9902594 
1 1 1   -6    4   37 f   32.039   0.5295  1032.35   33.928  1046.45   47.988  1018.25   47.973   32.259   0.7438   31.819   0.7538 0.4400043 1.059018 
1 1 1   -6    4   38 o   20.962   0.4999  441.816   20.952  449.793   29.571  433.775   29.690   21.153   0.6990   20.770   0.7147 0.3825397 0.9997004 
1 1 1   -6    4   39 o   19.976   0.5019  401.303   20.051  397.559   28.466  404.989   28.247   19.882   0.7159   20.069   0.7037 -0.1868305 1.003860 
1 1 1   -6    4   40 o   24.705   0.6403  614.270   29.353  621.300   52.508  611.074   35.401   24.764   1.0602   24.646   0.7182 0.1180305 1.280531 
1 1 1   -6    4   41 o   17.888   0.6418  311.158   21.471  358.065   38.939  290.666   25.737   18.791   1.0361   16.985   0.7576 1.805563 1.283588 
1 1 1   -6    4   42 o   5.2513   1.2094   28.324   14.125   22.573   25.523   30.864   16.958   5.1127   1.8882   5.3899   1.5118 -0.2772107 2.418892 
1 1 1   -6    4   43 f   9.6084   1.3051   94.825   25.080   94.825   25.080   0.0000   0.0000   9.6084   1.3051  ?   ?       ?      ? 
1 1 1   -6    4   44 o   17.870   1.0157  325.278   36.302  325.278   36.302   0.0000   0.0000   17.870   1.0157  ?   ?       ?      ? 
1 1 1   -6    4   45 o   14.885   0.8156  227.099   24.049  221.247   31.717  235.014   36.887   14.687   1.0798   15.084   1.2228 -0.3968058 1.631266 
1 1 1   -6    4   46 o   4.3369   1.0906   16.596   12.949   0.4047   20.398   27.525   16.758   3.6144   1.5567   5.0593   1.5277 -1.444853 2.181149 
1 1 1   -6    4   47 o   3.4228   1.0338   0.8499   12.314   6.2169   19.543  -2.6834   15.857   3.7932   1.5723   3.0524   1.3426 0.7407398 2.067547 
1 1 1   -6    4   48 o   10.843   0.6854  118.961   13.601  127.393   25.213  115.500   16.152   11.043   1.1415   10.643   0.7588 0.4005680 1.370742 
1 1 1   -6    4   49 o   18.047   0.5204  332.839   18.782  338.039   26.566  327.644   26.556   18.191   0.7302   17.903   0.7417 0.2878494 1.040803 
1 1 1   -6    4   50 o   11.520   0.6083  137.800   14.013  138.441   20.025  137.185   19.616   11.543   0.8674   11.498   0.8531 0.4539394E-01 1.216596 
1 1 1   -6    4   51 o   4.7315   0.9557   24.312   10.802   7.1254   15.285   41.461   15.268   3.4151   1.4005   6.0480   1.3009 -2.632935 1.911451 
1 1 1   -6    4   52 o   4.8997   1.0258   28.505   10.770   29.619   15.239   27.392   15.224   4.9922   1.4441   4.8072   1.4571 0.1850371 2.051530 
1 1 1   -6    4   53 o   6.3511   0.9481   46.408   11.987   66.337   18.058   30.709   16.027   7.7054   1.1718   4.9969   1.4907 2.708487 1.896149 
1 1 1   -6    5    1 o   24.014   0.4618  577.013   22.176  567.339   31.324  586.733   31.398   23.812   0.6577   24.216   0.6483 -0.4037781 0.9235183 
1 1 1   -6    5    2 o   35.900   0.5302  1290.06   38.039  1223.00   53.585  1358.19   54.007   34.958   0.7664   36.841   0.7330 -1.882622 1.060488 
1 1 1   -6    5    3 o   13.804   0.4020  190.668   11.091  182.438   15.650  198.975   15.722   13.504   0.5794   14.103   0.5574 -0.5989904 0.8040159 
1 1 1   -6    5    4 o   11.898   0.3893  141.651   9.2620  143.570   13.031  139.692   13.166   11.980   0.5439   11.817   0.5571 0.1630468 0.7785885 
1 1 1   -6    5    5 o   60.592   0.7318  3678.62   88.623  3511.93  125.121  3846.44  125.545   59.212   1.0565   61.972   1.0129 -2.760010 1.463651 
1 1 1   -6    5    6 o   96.674   1.0867  9385.02  210.096  9242.78  296.819  9527.84  297.424   95.937   1.5469   97.411   1.5267 -1.473534 2.173406 
1 1 1   -6    5    7 o   21.065   0.3982  444.112   16.747  410.845   23.485  478.532   23.888   20.262   0.5795   21.868   0.5462 -1.606350 0.7963488 
1 1 1   -6    5    8 o   33.312   0.4784  1111.04   31.869  1079.13   44.869  1143.53   45.272   32.829   0.6834   33.795   0.6698 -0.9661407 0.9568916 
1 1 1   -6    5    9 o   25.897   0.4225  671.402   21.882  670.130   30.758  672.705   31.137   25.872   0.5944   25.921   0.6006 -0.4936028E-01 0.8450168 
1 1 1   -6    5   10 o   28.282   0.4404  801.717   24.885  838.046   35.051  764.797   35.335   28.929   0.6058   27.634   0.6393 1.295311 0.8807707 
1 1 1   -6    5   11 o   15.155   0.3746  229.934   11.354  229.743   16.004  230.128   16.109   15.149   0.5282   15.162   0.5312 -0.1259327E-01 0.7491547 
1 1 1   -6    5   12 o   22.654   0.4090  514.159   18.512  484.659   26.142  543.829   26.217   22.001   0.5941   23.307   0.5624 -1.305857 0.8180992 
1 1 1   -6    5   13 o   8.1914   0.4065   67.204   6.6562   68.636   9.3385   65.726   9.4898   8.2803   0.5639   8.1025   0.5856 0.1778088 0.8129724 
1 1 1   -6    5   14 o   32.571   0.4803  1062.56   31.285  1046.78   44.277  1078.30   44.210   32.329   0.6848   32.813   0.6737 -0.4838600 0.9605991 
1 1 1   -6    5   15 o   12.436   0.3969  154.805   9.8695  150.202   13.943  159.427   13.972   12.251   0.5691   12.621   0.5535 -0.3708839 0.7938635 
1 1 1   -6    5   16 o   56.129   0.6874  3156.64   77.161  3205.48  109.195  3107.93  109.050   56.563   0.9652   55.695   0.9790 0.8688431 1.374820 
1 1 1   -6    5   17 o   76.594   0.8854  5882.81  135.630  5890.74  191.857  5874.88  191.762   76.645   1.2516   76.542   1.2527 0.1034393 1.770771 
1 1 1   -6    5   18 f   78.316   1.1108  6152.34  163.836  6175.17  284.600  6141.02  200.366   78.372   1.8157   78.260   1.2801 0.1119461 2.221590 
1 1 1   -6    5   19 o  102.620   1.4220 10620.13  274.447 10513.67  476.271 10673.06  335.805  102.130   2.3317  103.110   1.6284 -0.9804611 2.844018 
1 1 1   -6    5   20 o   43.240   0.7168  1879.17   58.145  1853.36  101.360  1891.83   70.986   43.007   1.1784   43.474   0.8164 -0.4670753 1.433605 
1 1 1   -6    5   21 o   28.839   0.5628  820.703   30.993  794.422   38.199  871.335   53.021   28.176   0.6779   29.502   0.8986 -1.325264 1.125608 
1 1 1   -6    5   22 o   31.863   0.7017  1016.06   44.718  1016.06   44.718   0.0000   0.0000   31.863   0.7017  ?   ?       ?      ? 
1 1 1   -6    5   23 o   68.645   1.1564  4723.15  158.757  4723.15  158.757   0.0000   0.0000   68.645   1.1564  ?   ?       ?      ? 
1 1 1   -6    5   24 o   37.599   0.6703  1415.76   47.386  1415.42   57.873  1416.43   82.541   37.603   0.7695   37.596   1.0977 0.6782532E-02 1.340598 
1 1 1   -6    5   25 o   46.551   0.7412  2149.16   65.494  2244.04  113.042  2101.22   80.355   47.300   1.1950   45.802   0.8772 1.497925 1.482366 
1 1 1   -6    5   26 o   55.575   0.8461  3091.00   88.954  3122.25  153.393  3075.17  109.189   55.757   1.3756   55.393   0.9856 0.3639069 1.692202 
1 1 1   -6    5   27 f   51.769   0.8105  2688.47   79.322  2690.77  136.663  2687.30   97.409   51.757   1.3202   51.780   0.9406 -0.2350616E-01 1.621041 
1 1 1   -6    5   28 o   54.279   0.6916  2956.69   75.003  2803.83  106.027  3109.80  106.113   52.870   1.0027   55.688   0.9527 -2.818340 1.383172 
1 1 1   -6    5   29 o   20.167   0.4740  407.214   19.106  386.557   26.718  428.829   27.331   19.643   0.6801   20.690   0.6605 -1.047234 0.9480196 
1 1 1   -6    5   30 o   30.708   0.5119  945.166   31.429  981.433   44.701  909.708   44.199   31.292   0.7143   30.125   0.7336 1.167021 1.023874 
1 1 1   -6    5   31 o   40.849   0.5790  1674.82   47.300  1674.05   67.079  1675.57   66.706   40.839   0.8213   40.859   0.8163 -0.1945496E-01 1.157931 
1 1 1   -6    5   32 o   44.936   0.6125  2029.32   55.029  1964.72   77.809  2093.98   77.836   44.217   0.8798   45.656   0.8524 -1.438187 1.225055 
1 1 1   -6    5   33 o   5.5050   0.9604   31.862   10.501   32.285   15.195   31.475   14.529   5.5396   1.3773   5.4704   1.3388 0.6919003E-01 1.920816 
1 1 1   -6    5   34 o   39.137   0.5727  1539.07   44.828  1552.98   63.545  1525.29   63.249   39.313   0.8082   38.961   0.8117 0.3528671 1.145442 
1 1 1   -6    5   35 f   19.789   0.4914  393.331   19.441  385.093   27.678  401.352   27.312   19.583   0.7067   19.995   0.6830 -0.4118805 0.9827881 
1 1 1   -6    5   36 o   3.7374   0.9498   9.6260   9.7890  -0.7023   13.721   20.332   13.970   2.9866   1.2814   4.4882   1.4023 -1.501645 1.899550 
1 1 1   -6    5   37 o   14.645   0.5305  215.993   15.515  206.499   22.180  225.090   21.711   14.327   0.7741   14.963   0.7255 -0.6365128 1.060902 
1 1 1   -6    5   38 o   20.765   0.4994  433.547   20.735  423.569   29.309  443.547   29.340   20.524   0.7140   21.005   0.6984 -0.4809399 0.9987856 
1 1 1   -6    5   39 o   18.571   0.5062  347.264   18.780  363.140   26.391  330.977   26.730   19.005   0.6943   18.137   0.7369 0.8673019 1.012463 
1 1 1   -6    5   40 o   13.141   0.7130  170.582   17.544  186.630   31.418  163.310   21.148   13.554   1.1590   12.727   0.8308 0.8264418 1.426023 
1 1 1   -6    5   41 o   7.2954   1.0816   56.557   14.235   54.066   26.434   57.575   16.894   7.0656   1.8491   7.5252   1.1225 -0.4596586 2.163188 
1 1 1   -6    5   42 o   4.4168   1.2016   10.239   15.306   26.503   24.139  -0.6965   19.793   5.2718   1.8502   3.5619   1.5338 1.709951 2.403285 
1 1 1   -6    5   43 o   14.437   0.7826  210.489   22.595  210.489   22.595   0.0000   0.0000   14.437   0.7826  ?   ?       ?      ? 
1 1 1   -6    5   44 o   12.795   1.1309  167.550   28.939  167.550   28.939   0.0000   0.0000   12.795   1.1309  ?   ?       ?      ? 
1 1 1   -6    5   45 o   7.2579   1.0732   57.288   14.998   52.379   23.896   60.479   19.265   6.8762   1.7370   7.6397   1.2609 -0.7634315 2.146396 
1 1 1   -6    5   46 o   22.742   0.6221  525.592   27.093  534.483   45.536  520.720   33.709   22.826   0.9974   22.657   0.7439 0.1689949 1.244287 
1 1 1   -6    5   47 o   5.9319   1.1063   41.682   14.082   21.257   22.816   54.249   17.897   4.7829   1.7816   7.0810   1.3121 -2.298040 2.212568 
1 1 1   -6    5   48 o   6.1357   1.0693   41.257   12.147   43.550   22.701   40.336   14.378   6.1731   1.7554   6.0983   1.2215 0.7488251E-01 2.138552 
1 1 1   -6    5   49 o   6.4647   1.0548   48.884   13.241   37.601   22.489   54.870   16.381   5.7126   1.7783   7.2167   1.1349 -1.504161 2.109601 
1 1 1   -6    5   50 o   5.4627   0.9782   33.887   11.232   48.753   16.163   20.000   15.621   6.6139   1.2680   4.3114   1.4898 2.302496 1.956347 
1 1 1   -6    5   51 o   12.331   0.5912  158.507   14.581  158.494   20.619  158.521   20.623   12.331   0.8361   12.332   0.8362 -0.9860992E-03 1.182444 
1 1 1   -6    5   52 o   4.4340   1.0498   23.043   11.468   13.444   17.999   29.604   14.880   3.8776   1.5448   4.9904   1.4219 -1.112799 2.099566 
1 1 1   -6    5   53 o   11.638   0.6455  144.841   14.969  151.722   22.326  139.221   20.176   11.863   0.9410   11.413   0.8839 0.4505901 1.291003 
1 1 1   -6    6    1 o   61.355   0.7558  3771.19   92.733  3687.93  130.909  3855.04  131.381   60.675   1.0788   62.036   1.0589 -1.361431 1.511637 
1 1 1   -6    6    2 o   52.055   0.6675  2713.61   69.483  2653.47   98.082  2774.21   98.446   51.476   0.9527   52.635   0.9352 -1.159447 1.334987 
1 1 1   -6    6    3 o   25.982   0.4559  675.758   23.682  693.002   33.349  658.216   33.635   26.316   0.6336   25.647   0.6557 0.6695843 0.9118524 
1 1 1   -6    6    4 o   27.545   0.4586  759.381   25.257  733.939   35.616  785.117   35.821   27.081   0.6576   28.010   0.6395 -0.9288673 0.9172383 
1 1 1   -6    6    5 o   47.396   0.6092  2249.75   57.747  2222.78   81.408  2277.06   81.928   47.110   0.8640   47.682   0.8591 -0.5722122 1.218436 
1 1 1   -6    6    6 o   4.7571   0.4845   23.343   4.4122   27.468   6.1177   18.872   6.3696   5.2388   0.5839   4.2755   0.7734 0.9632521 0.9690249 
1 1 1   -6    6    7 o   21.506   0.4013  463.112   17.252  470.764   24.175  455.172   24.627   21.687   0.5573   21.324   0.5774 0.3628960 0.8025331 
1 1 1   -6    6    8 o   53.510   0.6555  2871.54   70.145  2801.08   98.887  2942.90   99.516   52.848   0.9356   54.172   0.9185 -1.324131 1.311097 
1 1 1   -6    6    9 o   28.008   0.4377  785.456   24.514  774.721   34.432  796.492   34.910   27.814   0.6190   28.202   0.6189 -0.3880939 0.8753183 
1 1 1   -6    6   10 o   47.205   0.5965  2234.41   56.319  2229.31   79.437  2239.56   79.859   47.151   0.8424   47.259   0.8449 -0.1078873 1.193087 
1 1 1   -6    6   11 o   11.231   0.3770  126.252   8.4655  122.124   11.894  130.491   12.052   11.045   0.5384   11.417   0.5278 -0.3723183 0.7539493 
1 1 1   -6    6   12 o   10.990   0.3873  121.035   8.5032  126.900   11.967  115.054   12.085   11.260   0.5314   10.721   0.5636 0.5390081 0.7746360 
1 1 1   -6    6   13 o   27.680   0.4416  767.196   24.443  754.695   34.532  779.748   34.602   27.453   0.6289   27.906   0.6200 -0.4524860 0.8831313 
1 1 1   -6    6   14 o   56.745   0.6902  3228.77   78.327  3217.74  110.766  3239.81  110.777   56.648   0.9777   56.842   0.9744 -0.1944351 1.380345 
1 1 1   -6    6   15 o   46.012   0.5929  2120.40   54.561  2105.23   77.188  2135.54   77.135   45.847   0.8418   46.176   0.8352 -0.3293457 1.185844 
1 1 1   -6    6   16 o   98.837   1.1112  9812.99  219.652  9756.67  310.696  9869.26  310.573   98.552   1.5763   99.122   1.5666 -0.5697556 2.222401 
1 1 1   -6    6   17 f   64.868   0.7716  4216.46  100.101  4227.50  141.626  4205.42  141.501   64.953   1.0902   64.783   1.0921 0.1700821 1.543137 
1 1 1   -6    6   18 o   76.921   1.0883  5916.26  157.816  6003.57  274.342  5873.09  192.935   77.298   1.7746   76.544   1.2603 0.7542267 2.176569 
1 1 1   -6    6   19 o   31.525   0.6102  1007.96   35.877  958.339   62.634  1032.20   43.769   30.934   1.0124   32.117   0.6814 -1.183123 1.220341 
1 1 1   -6    6   20 o   48.130   0.7794  2349.92   70.035  2237.31  122.078  2405.16   85.506   47.244   1.2920   49.016   0.8722 -1.771778 1.558850 
1 1 1   -6    6   21 o   47.353   0.7575  2261.97   67.627  2294.70   83.130  2197.91  116.287   47.877   0.8682   46.829   1.2416 1.047703 1.515030 
1 1 1   -6    6   22 o   72.390   1.1997  5253.03  173.690  5253.03  173.690   0.0000   0.0000   72.390   1.1997  ?   ?       ?      ? 
1 1 1   -6    6   23 o   5.0167   1.2376   26.237   12.341   26.237   12.341   0.0000   0.0000   5.0167   1.2376  ?   ?       ?      ? 
1 1 1   -6    6   24 o   15.224   0.5757  232.717   16.487  234.017   20.175  230.103   28.604   15.291   0.6597   15.156   0.9436 0.1349020 1.151363 
1 1 1   -6    6   25 o   45.063   0.7498  2043.54   63.414  2058.75   77.470  2012.66  110.397   45.338   0.8544   44.789   1.2324 0.5487366 1.499601 
1 1 1   -6    6   26 o   34.831   0.6380  1206.16   42.140  1245.14   72.704  1186.44   51.712   35.241   1.0315   34.421   0.7512 0.8200417 1.276039 
1 1 1   -6    6   27 o   38.367   0.6731  1472.32   48.822  1485.18   84.273  1465.82   59.897   38.478   1.0951   38.256   0.7828 0.2225800 1.346123 
1 1 1   -6    6   28 o   13.175   0.6337  171.893   15.947  181.325   27.225  166.967   19.675   13.442   1.0127   12.909   0.7621 0.5332413 1.267407 
1 1 1   -6    6   29 o   41.625   0.5832  1737.94   48.529  1668.44   68.526  1807.86   68.735   40.788   0.8400   42.463   0.8094 -1.674290 1.166487 
1 1 1   -6    6   30 o   41.707   0.5849  1745.29   48.784  1723.74   69.132  1766.66   68.851   41.449   0.8339   41.964   0.8203 -0.5150604 1.169789 
1 1 1   -6    6   31 o   13.774   0.5277  190.656   14.506  176.992   20.582  204.143   20.449   13.281   0.7749   14.267   0.7167 -0.9858685 1.055475 
1 1 1   -6    6   32 o   20.442   0.4783  419.267   19.550  408.538   27.725  429.879   27.573   20.181   0.6869   20.703   0.6659 -0.5223312 0.9566914 
1 1 1   -6    6   33 o   17.728   0.4938  315.282   17.509  320.197   24.850  310.436   24.673   17.866   0.6955   17.591   0.7013 0.2748833 0.9876802 
1 1 1   -6    6   34 o   19.720   0.4883  390.310   19.259  391.843   27.449  388.823   27.028   19.758   0.6946   19.683   0.6866 0.7542992E-01 0.9766930 
1 1 1   -6    6   35 o   15.079   0.5155  228.649   15.528  219.014   22.195  237.884   21.731   14.766   0.7516   15.393   0.7059 -0.6270714 1.031091 
1 1 1   -6    6   36 o   18.668   0.4962  350.087   18.525  345.790   26.203  354.381   26.193   18.553   0.7062   18.784   0.6972 -0.2301273 0.9923746 
1 1 1   -6    6   37 o   37.476   0.5662  1413.70   42.427  1454.61   60.194  1373.31   59.811   38.018   0.7917   36.934   0.8097 1.083206 1.132400 
1 1 1   -6    6   38 o   34.730   0.5484  1214.15   38.089  1200.49   53.894  1227.78   53.838   34.533   0.7803   34.926   0.7707 -0.3931084 1.096784 
1 1 1   -6    6   39 o   4.0498   1.0725   12.396   12.347  -7.4003   22.776   20.635   14.693   3.5742   1.5887   4.5254   1.4413 -0.9512417 2.145048 
1 1 1   -6    6   40 o   3.2964   1.0280  -3.7377   12.106  -2.8317   22.408  -4.1111   14.387   3.7118   1.6151   2.8809   1.2724 0.8308804 2.056096 
1 1 1   -6    6   41 o   24.227   0.7195  590.992   34.864   0.0000   0.0000  590.992   34.864  ?   ?    24.227   0.7195      ?      ? 
1 1 1   -6    6   42 o   5.9706   1.2406   38.104   15.796   37.388   22.538   38.796   22.146   5.9241   1.7678   6.0171   1.7410 -0.9296179E-01 2.481179 
1 1 1   -6    6   43 o   22.067   0.9927  494.917   43.812  494.917   43.812   0.0000   0.0000   22.067   0.9927  ?   ?       ?      ? 
1 1 1   -6    6   44 o   11.685   1.1955  140.245   27.938  140.245   27.938   0.0000   0.0000   11.685   1.1955  ?   ?       ?      ? 
1 1 1   -6    6   45 o   4.5961   1.1703   19.711   13.863   14.778   20.739   23.697   18.638   4.3632   1.6816   4.8290   1.6282 -0.4657841 2.340662 
1 1 1   -6    6   46 o   16.580   0.6680  288.746   20.962  256.644   34.738  307.129   26.288   15.767   1.1016   17.393   0.7557 -1.626242 1.335908 
1 1 1   -6    6   47 o   12.576   0.7222  164.333   17.454  159.768   28.723  167.005   21.976   12.378   1.1602   12.774   0.8602 -0.3957434 1.444342 
1 1 1   -6    6   48 o   6.8127   1.0782   52.472   13.898   49.388   23.175   54.204   17.367   6.5587   1.7386   7.0666   1.2758 -0.5079403 2.156453 
1 1 1   -6    6   49 o   15.574   0.6371  245.101   19.114  273.044   32.305  230.049   23.709   16.181   0.9982   14.967   0.7921 1.214187 1.274291 
1 1 1   -6    6   50 o   12.183   0.5967  154.331   14.538  158.045   20.632  150.669   20.487   12.333   0.8365   12.033   0.8513 0.2992697 1.193471 
1 1 1   -6    6   51 o   7.9740   0.7543   68.064   12.015   63.785   16.812   72.532   17.178   7.7059   1.0909   8.2421   1.0421 -0.5362539 1.508619 
1 1 1   -6    6   52 o   9.7277   0.7145   99.792   13.637  130.690   20.817   76.560   18.050   11.066   0.9405   8.3890   1.0758 2.677393 1.428991 
1 1 1   -6    6   53 o   5.1329   1.0638   33.244   11.664   29.547   18.171   35.835   15.212   4.8368   1.6074   5.4291   1.3938 -0.5922742 2.127553 
1 1 1   -6    7    1 o   51.903   0.6714  2699.38   69.693  2689.31   98.291  2709.55   98.832   51.806   0.9487   52.000   0.9503 -0.1943779 1.342767 
1 1 1   -6    7    2 o   44.466   0.6020  1980.60   53.529  1931.89   75.530  2029.77   75.874   43.916   0.8600   45.016   0.8427 -1.100334 1.204051 
1 1 1   -6    7    3 o   12.919   0.4023  167.047   10.386  158.592   14.614  175.677   14.764   12.588   0.5805   13.249   0.5572 -0.6611280 0.8045881 
1 1 1   -6    7    4 o   41.012   0.5611  1684.93   46.023  1698.54   64.915  1671.18   65.259   41.179   0.7882   40.845   0.7989 0.3339615 1.122256 
1 1 1   -6    7    5 o   22.349   0.4209  499.873   18.810  487.207   26.388  512.958   26.820   22.061   0.5981   22.637   0.5924 -0.5757332 0.8417892 
1 1 1   -6    7    6 o   5.4478   0.4429   29.879   4.7951   31.623   6.5527   27.868   7.0356   5.6204   0.5829   5.2752   0.6669 0.3451715 0.8857280 
1 1 1   -6    7    7 o   56.164   0.6842  3164.75   76.847  3148.64  108.238  3181.13  109.125   56.020   0.9661   56.308   0.9690 -0.2877235 1.368303 
1 1 1   -6    7    8 o   10.118   0.3739  102.811   7.5405  107.920   10.422   97.198   10.924   10.383   0.5018   9.8531   0.5543 0.5303230 0.7477494 
1 1 1   -6    7    9 o   43.108   0.5605  1863.25   48.311  1894.33   68.003  1831.59   68.646   43.473   0.7821   42.744   0.8030 0.7286758 1.120948 
1 1 1   -6    7   10 o   30.858   0.4590  953.607   28.316  918.614   39.819  989.401   40.273   30.285   0.6574   31.432   0.6406 -1.146441 0.9179411 
1 1 1   -6    7   11 o   15.300   0.3779  234.554   11.552  245.406   16.255  223.479   16.421   15.658   0.5190   14.942   0.5495 0.7167110 0.7558851 
1 1 1   -6    7   12 f   46.819   0.5956  2197.29   55.771  2174.32   78.784  2220.37   78.960   46.573   0.8458   47.065   0.8389 -0.4915504 1.191244 
1 1 1   -6    7   13 o   29.625   0.4567  878.831   27.053  861.796   38.259  895.865   38.258   29.338   0.6521   29.913   0.6395 -0.5750008 0.9133056 
1 1 1   -6    7   14 o   32.101   0.4778  1031.95   30.658  1074.30   43.384  989.708   43.329   32.760   0.6621   31.442   0.6890 1.317577 0.9556121 
1 1 1   -6    7   15 o   37.649   0.5231  1418.93   39.387  1431.90   55.740  1405.99   55.663   37.821   0.7369   37.477   0.7426 0.3440170 1.046195 
1 1 1   -6    7   16 o   94.427   1.0668  8951.82  201.467  8988.27  284.991  8915.41  284.845   94.620   1.5060   94.234   1.5114 0.3856201 2.133584 
1 1 1   -6    7   17 o   93.363   1.3125  8845.50  229.616  8528.47  398.589  9002.97  280.910   92.008   2.1661   94.719   1.4829 -2.711174 2.625021 
1 1 1   -6    7   18 o  111.599   1.5354 12553.21  322.475 12501.58  559.644 12578.87  394.562  111.297   2.5142  111.901   1.7630 -0.6046448 3.070729 
1 1 1   -6    7   19 o   35.819   0.6619  1318.58   43.846  1193.25   76.696  1379.44   53.439   34.512   1.1111   37.127   0.7197 -2.614422 1.323857 
1 1 1   -6    7   20 o   94.459   1.3018  8914.71  232.768  8810.91  285.472  9120.62  402.068   93.714   1.5231   95.204   2.1116 -1.490440 2.603598 
1 1 1   -6    7   21 o   42.211   0.6855  1759.84   55.173  1705.63   67.908  1865.14   94.636   41.277   0.8226   43.146   1.0967 -1.868912 1.370916 
1 1 1   -6    7   22 o   10.695   0.5676  114.201   11.841  113.127   15.120  115.904   19.041   10.631   0.7111   10.758   0.8849 -0.1270494 1.135216 
1 1 1   -6    7   23 o   15.472   0.6581  239.571   20.365  239.571   20.365   0.0000   0.0000   15.472   0.6581  ?   ?       ?      ? 
1 1 1   -6    7   24 f   56.103   0.8651  3164.08   91.226  3177.20  111.511  3137.52  158.629   56.310   0.9902   55.897   1.4189 0.4123268 1.730258 
1 1 1   -6    7   25 o   26.701   0.5927  699.470   29.696  673.501   35.889  755.848   52.880   25.938   0.6918   27.464   0.9627 -1.526257 1.185495 
1 1 1   -6    7   26 o   20.265   0.5701  409.726   21.747  416.201   37.940  406.558   26.540   20.379   0.9309   20.152   0.6585 0.2263927 1.140243 
1 1 1   -6    7   27 o   56.567   0.8569  3198.24   91.759  3258.19  158.318  3167.92  112.601   56.927   1.3905   56.206   1.0017 0.7216454 1.713747 
1 1 1   -6    7   28 o   16.306   0.5862  266.817   18.261  265.833   30.741  267.353   22.699   16.277   0.9443   16.336   0.6948 -0.5919266E-01 1.172378 
1 1 1   -6    7   29 o   34.789   0.5348  1214.10   37.173  1149.47   52.577  1278.70   52.563   33.860   0.7764   35.718   0.7358 -1.857277 1.069674 
1 1 1   -6    7   30 o   18.489   0.4735  342.452   17.504  331.439   24.472  353.987   25.046   18.184   0.6729   18.793   0.6664 -0.6087914 0.9470142 
1 1 1   -6    7   31 o   37.165   0.5543  1386.69   41.190  1347.62   58.302  1425.62   58.201   36.640   0.7956   37.690   0.7721 -1.049656 1.108654 
1 1 1   -6    7   32 o   19.792   0.4856  393.585   19.192  371.241   27.329  415.325   26.957   19.235   0.7104   20.349   0.6623 -1.114523 0.9712712 
1 1 1   -6    7   33 o   29.440   0.5103  869.743   30.045  870.927   42.555  868.567   42.427   29.459   0.7223   29.420   0.7211 0.3977013E-01 1.020585 
1 1 1   -6    7   34 o   11.984   0.5530  144.308   13.250  150.101   18.904  138.713   18.578   12.221   0.7734   11.747   0.7907 0.4740334 1.106060 
1 1 1   -6    7   35 f   22.430   0.4909  504.890   22.021  514.765   31.401  495.334   30.889   22.646   0.6933   22.215   0.6952 0.4317741 0.9818407 
1 1 1   -6    7   36 o   34.155   0.5411  1173.30   36.966  1177.87   52.433  1168.78   52.123   34.221   0.7661   34.089   0.7645 0.1319351 1.082291 
1 1 1   -6    7   37 o   29.673   0.6183  879.472   34.983  914.291   59.728  861.290   43.162   30.082   0.9927   29.264   0.7374 0.8178501 1.236674 
1 1 1   -6    7   38 o   21.570   0.5944  471.311   24.505  460.591   40.992  477.272   30.568   21.353   0.9599   21.787   0.7015 -0.4344063 1.188879 
1 1 1   -6    7   39 o   5.1722   1.4332   28.218   15.337   0.0000   0.0000   28.218   15.337  ?   ?    5.1722   1.4332      ?      ? 
1 1 1   -6    7   40 o   4.3474   1.4975   17.852   15.779   0.0000   0.0000   17.852   15.779  ?   ?    4.3474   1.4975      ?      ? 
1 1 1   -6    7   41 o   20.375   0.7270  418.090   29.625   0.0000   0.0000  418.090   29.625  ?   ?    20.375   0.7270      ?      ? 
1 1 1   -6    7   42 o   24.674   0.6946  618.191   34.257  594.177   48.455  642.188   48.438   24.187   1.0017   25.161   0.9626 -0.9730377 1.389207 
1 1 1   -6    7   43 o   5.9680   1.1642   37.057   16.021   12.244   22.837   61.104   22.482   4.3969   1.7437   7.5391   1.5430 -3.142160 2.328391 
1 1 1   -6    7   44 o   8.7287   0.8748   76.703   15.092   94.164   23.407   64.279   19.744   9.5621   1.2239   7.8954   1.2504 1.666726 1.749699 
1 1 1   -6    7   45 o   14.236   0.6862  204.011   19.106  222.794   30.928  192.419   24.297   14.730   1.0498   13.742   0.8841 0.9886990 1.372460 
1 1 1   -6    7   46 o   5.6851   1.2334   35.080   17.033   53.155   22.603   11.325   25.912   6.9038   1.6579   4.4663   1.8266 2.437520 2.466748 
1 1 1   -6    7   47 o   9.4258   0.8213   87.749   15.042  116.485   25.136   71.719   18.774   10.553   1.1910   8.2984   1.1312 2.254632 1.642555 
1 1 1   -6    7   48 o   11.651   0.7212  141.792   16.229  137.853   26.388  144.187   20.581   11.460   1.1513   11.842   0.8690 -0.3812819 1.442427 
1 1 1   -6    7   49 o   4.2044   1.1084   16.930   12.313   12.385   20.983   19.317   15.206   4.1216   1.6589   4.2872   1.4705 -0.1656404 2.216862 
1 1 1   -6    7   50 o   4.4932   1.0535   22.454   11.121   26.089   15.753   18.842   15.702   4.7722   1.4888   4.2142   1.4910 0.5580583 2.106987 
1 1 1   -6    7   51 o   5.7307   0.9785   38.589   11.280   28.821   16.154   47.883   15.758   4.9493   1.5011   6.5120   1.2554 -1.562725 1.956908 
1 1 1   -6    7   52 o   4.8383   0.9713   28.233   11.743   4.3723   18.192   45.277   15.375   3.4111   1.4697   6.2656   1.2704 -2.854442 1.942658 
1 1 1   -6    7   53 o   6.8409   0.9123   52.815   12.086   69.745   18.921   41.147   15.707   7.8429   1.2063   5.8389   1.3689 2.004005 1.824521 
1 1 1   -6    8    1 o   17.083   0.4318  292.279   14.745  303.184   20.840  281.346   20.866   17.402   0.5988   16.763   0.6224 0.6392078 0.8636425 
1 1 1   -6    8    2 o   22.452   0.4488  505.063   20.127  474.431   28.392  536.008   28.536   21.767   0.6522   23.138   0.6167 -1.371159 0.8975654 
1 1 1   -6    8    3 o   42.024   0.5745  1769.82   48.282  1744.99   68.072  1794.95   68.491   41.727   0.8157   42.321   0.8092 -0.5938988 1.148974 
1 1 1   -6    8    4 o   19.406   0.4149  377.081   16.101  378.840   22.617  375.273   22.926   19.452   0.5813   19.360   0.5921 0.9220695E-01 0.8297817 
1 1 1   -6    8    5 o   21.152   0.4142  448.075   17.517  452.515   24.528  443.452   25.026   21.260   0.5769   21.045   0.5946 0.2147598 0.8284500 
1 1 1   -6    8    6 o   27.229   0.4443  742.367   24.192  735.000   33.843  750.064   34.595   27.091   0.6246   27.367   0.6321 -0.2757187 0.8886316 
1 1 1   -6    8    7 o   25.396   0.4263  645.377   21.639  612.976   30.184  679.637   31.038   24.741   0.6100   26.052   0.5957 -1.311417 0.8526223 
1 1 1   -6    8    8 o   21.245   0.3995  451.780   16.968  447.729   23.639  456.085   24.370   21.147   0.5589   21.343   0.5709 -0.1958866 0.7989488 
1 1 1   -6    8    9 o   54.806   0.6674  3012.79   73.150  2990.46  103.018  3035.50  103.888   54.601   0.9434   55.010   0.9443 -0.4094200 1.334755 
1 1 1   -6    8   10 o   25.105   0.4201  631.284   21.084  643.179   29.563  618.972   30.077   25.346   0.5832   24.864   0.6048 0.4826107 0.8402027 
1 1 1   -6    8   11 o   45.088   0.5788  2037.46   52.185  1997.99   73.552  2077.47   74.053   44.648   0.8237   45.528   0.8133 -0.8806992 1.157523 
1 1 1   -6    8   12 f   22.967   0.4120  528.067   18.920  538.964   26.756  517.169   26.757   23.204   0.5765   22.730   0.5886 0.4744759 0.8239065 
1 1 1   -6    8   13 o   27.997   0.4460  784.753   24.964  813.576   35.335  756.030   35.273   28.510   0.6197   27.483   0.6417 1.027676 0.8920933 
1 1 1   -6    8   14 o   26.961   0.4426  727.885   23.847  696.529   33.769  759.073   33.680   26.381   0.6400   27.541   0.6114 -1.159939 0.8851485 
1 1 1   -6    8   15 o   43.019   0.5689  1852.76   48.944  1842.89   69.280  1862.59   69.154   42.904   0.8074   43.133   0.8016 -0.2290306 1.137741 
1 1 1   -6    8   16 o   34.549   0.5015  1194.81   34.643  1234.89   49.090  1155.06   48.895   35.127   0.6988   33.972   0.7196 1.155235 1.003067 
1 1 1   -6    8   17 f   62.832   0.9267  3960.90  109.460  3949.00  190.518  3966.76  133.736   62.734   1.5184   62.930   1.0626 -0.1953659 1.853312 
1 1 1   -6    8   18 o   34.668   0.6253  1201.90   40.656  1207.05   71.241  1199.42   49.510   34.716   1.0261   34.620   0.7151 0.9614563E-01 1.250649 
1 1 1   -6    8   19 o   75.016   1.0940  5707.08  153.505  5471.76  267.046  5823.21  187.595   73.802   1.8092   76.229   1.2305 -2.426872 2.187983 
1 1 1   -6    8   20 o   40.363   0.6774  1635.14   51.806  1643.06   63.845  1619.88   88.641   40.516   0.7879   40.211   1.1022 0.3048058 1.354864 
1 1 1   -6    8   21 o   23.509   0.5448  554.521   24.342  557.459   30.107  548.976   41.367   23.602   0.6378   23.415   0.8834 0.1877136 1.089541 
1 1 1   -6    8   22 o   19.925   0.5465  405.939   20.580  425.501   25.606  370.245   34.589   20.621   0.6209   19.228   0.8994 1.392506 1.092901 
1 1 1   -6    8   23 o   27.308   0.5847  742.685   30.056  734.931   36.658  758.587   52.498   27.098   0.6764   27.519   0.9539 -0.4209538 1.169347 
1 1 1   -6    8   24 o   29.849   0.6428  934.460   35.138  1009.34   42.949  782.897   61.104   31.754   0.6763   27.944   1.0933 3.810295 1.285586 
1 1 1   -6    8   25 o   29.720   0.6100  868.468   34.042  838.965   41.203  931.927   60.428   28.947   0.7117   30.492   0.9909 -1.544348 1.219986 
1 1 1   -6    8   26 o   12.070   0.6536  150.739   14.305  134.525   25.795  157.941   17.191   11.580   1.1138   12.560   0.6844 -0.9798765 1.307235 
1 1 1   -6    8   27 o   25.109   0.5627  615.299   27.011  686.911   46.565  578.982   33.160   26.175   0.8895   24.043   0.6896 2.131720 1.125483 
1 1 1   -6    8   28 o   32.465   0.6464  1080.61   39.311  989.310   67.323  1127.84   48.425   31.382   1.0726   33.549   0.7217 -2.167051 1.292840 
1 1 1   -6    8   29 o   9.0897   0.6031   82.642   10.907   71.527   15.002   95.105   15.885   8.4421   0.8885   9.7373   0.8157 -1.295231 1.206170 
1 1 1   -6    8   30 o   8.4071   0.6664   71.777   10.854   50.408   15.019   95.143   15.705   7.0777   1.0610   9.7365   0.8065 -2.658765 1.332731 
1 1 1   -6    8   31 o   27.049   0.4967  733.875   26.868  746.579   38.141  721.361   37.855   27.281   0.6990   26.816   0.7058 0.4655170 0.9934023 
1 1 1   -6    8   32 o   20.259   0.4841  411.732   19.612  410.619   27.868  412.823   27.605   20.232   0.6887   20.287   0.6804 -0.5500603E-01 0.9681005 
1 1 1   -6    8   33 o   25.149   0.4936  634.729   24.823  632.503   35.269  636.915   34.944   25.104   0.7024   25.193   0.6935 -0.8852959E-01 0.9871234 
1 1 1   -6    8   34 o   17.991   0.5818  324.040   20.065  330.773   33.719  320.349   24.967   18.121   0.9304   17.862   0.6989 0.2596588 1.163630 
1 1 1   -6    8   35 o   29.475   0.6199  879.478   34.633  857.299   58.926  891.183   42.807   29.159   1.0104   29.791   0.7185 -0.6310825 1.239815 
1 1 1   -6    8   36 o   12.005   0.6410  140.986   14.920  162.758   24.977  128.908   18.604   12.696   0.9837   11.315   0.8221 1.380558 1.281965 
1 1 1   -6    8   37 o   6.1505   1.0541   37.833   12.465   50.660   21.069   30.925   15.461   6.8962   1.5636   5.4047   1.4140 1.491471 2.108155 
1 1 1   -6    8   38 o   16.766   0.5892  274.364   19.191  320.302   31.994  248.547   23.985   17.817   0.8978   15.714   0.7631 2.102560 1.178355 
1 1 1   -6    8   39 o   20.108   0.6634  419.568   24.012  382.382   44.033  435.306   28.646   19.409   1.1343   20.806   0.6884 -1.397326 1.326871 
1 1 1   -6    8   40 o   30.487   0.6735  941.087   37.972  939.006   68.096  942.026   45.744   30.394   1.1202   30.580   0.7479 -0.1863270 1.346950 
1 1 1   -6    8   41 f   9.5958   0.9588   97.090   17.561   76.582   25.145  116.615   24.535   8.4916   1.5372   10.700   1.1465 -2.208301 1.917634 
1 1 1   -6    8   42 o   10.181   0.8881  107.012   17.714   81.585   24.690  133.982   25.428   8.8979   1.3874   11.464   1.1090 -2.566140 1.776193 
1 1 1   -6    8   43 o   15.884   0.6517  260.391   19.489  242.921   33.172  269.600   24.085   15.428   1.0751   16.341   0.7370 -0.9127541 1.303410 
1 1 1   -6    8   44 o   6.9028   1.0509   49.330   14.495   72.339   22.123   32.024   19.186   8.3493   1.3248   5.4563   1.6318 2.893016 2.101870 
1 1 1   -6    8   45 f   4.9901   1.1828   23.420   13.918   36.458   22.319   15.124   17.805   5.7738   1.7673   4.2064   1.5724 1.567427 2.365555 
1 1 1   -6    8   46 o   12.140   0.7328  145.335   17.389  194.619   28.106  114.772   22.133   13.739   1.0229   10.542   1.0498 3.196693 1.465689 
1 1 1   -6    8   47 o   13.298   0.6900  184.758   17.696  172.951   28.570  192.106   22.540   12.889   1.1083   13.706   0.8223 -0.8170948 1.380025 
1 1 1   -6    8   48 o   13.992   0.6762  206.664   18.103  187.926   29.480  218.007   22.937   13.395   1.1004   14.590   0.7861 -1.194836 1.352337 
1 1 1   -6    8   49 o   11.311   0.6927  127.230   15.200  162.939   25.604  107.797   18.888   12.449   1.0283   10.172   0.9284 2.277370 1.385430 
1 1 1   -6    8   50 o   6.1269   0.9440   42.889   11.247   38.427   16.195   47.045   15.631   5.7688   1.4145   6.4850   1.2505 -0.7162099 1.888052 
1 1 1   -6    8   51 o   7.3292   0.9021   61.017   12.647   56.287   19.386   64.522   16.688   6.9297   1.4456   7.7288   1.0796 -0.7991471 1.804196 
1 1 1   -6    8   52 o   4.8027   1.0560   27.929   11.158   27.773   17.113   28.045   14.716   4.7739   1.5587   4.8315   1.4253 -0.5757999E-01 2.112093 
1 1 1   -6    9    1 f   46.269   0.6205  2147.40   57.399  2080.92   81.023  2214.38   81.328   45.548   0.8894   46.990   0.8654 -1.441689 1.240941 
1 1 1   -6    9    2 o   48.501   0.6373  2359.66   61.813  2314.78   87.239  2404.91   87.595   48.036   0.9081   48.965   0.8945 -0.9285126 1.274614 
1 1 1   -6    9    3 o   40.218   0.5573  1621.23   44.823  1587.72   63.103  1655.37   63.681   39.798   0.7928   40.638   0.7835 -0.8400879 1.114630 
1 1 1   -6    9    4 f   6.0601   0.4608   36.826   5.5720   33.744   7.8490   39.957   7.9113   5.8039   0.6762   6.3164   0.6263 -0.5125194 0.9216424 
1 1 1   -6    9    5 o   37.697   0.5284  1423.94   39.839  1402.47   55.980  1445.96   56.707   37.410   0.7482   37.985   0.7464 -0.5757446 1.056873 
1 1 1   -6    9    6 o   73.595   0.8542  5445.15  125.704  5311.63  177.101  5580.73  178.452   72.682   1.2183   74.507   1.1975 -1.825256 1.708345 
1 1 1   -6    9    7 o   19.340   0.3932  374.638   15.195  379.115   21.095  369.809   21.905   19.461   0.5420   19.220   0.5699 0.2413731 0.7864396 
1 1 1   -6    9    8 o   13.341   0.3718  178.019   9.9114  175.307   13.665  181.028   14.397   13.234   0.5163   13.448   0.5353 -0.2137737 0.7436811 
1 1 1   -6    9    9 o   29.429   0.4503  866.966   26.496  852.120   37.020  882.561   37.940   29.171   0.6345   29.687   0.6390 -0.5161896 0.9005262 
1 1 1   -6    9   10 o   4.7735   0.5350   23.291   4.9621   25.076   6.8523   21.324   7.1951   5.0037   0.6847   4.5432   0.8221 0.4604936 1.069914 
1 1 1   -6    9   11 o   56.622   0.6855  3214.24   77.619  3161.92  109.465  3267.13  110.078   56.158   0.9746   57.086   0.9641 -0.9282417 1.370933 
1 1 1   -6    9   12 o   21.155   0.4033  447.844   17.064  446.496   24.075  449.205   24.190   21.123   0.5699   21.187   0.5709 -0.6393242E-01 0.8066301 
1 1 1   -6    9   13 o   13.348   0.3860  178.270   10.304  182.038   14.602  174.532   14.543   13.488   0.5413   13.207   0.5506 0.2811213 0.7720730 
1 1 1   -6    9   14 o   34.465   0.4963  1188.89   34.208  1198.90   48.413  1178.91   48.341   34.610   0.6994   34.320   0.7043 0.2900047 0.9925473 
1 1 1   -6    9   15 o   65.174   0.7725  4256.06  100.699  4235.11  142.479  4276.97  142.342   65.014   1.0958   65.335   1.0893 -0.3212357 1.545097 
1 1 1   -6    9   16 o   54.284   0.8244  2951.47   84.154  2956.52  146.595  2948.99  102.775   54.300   1.3498   54.268   0.9469 0.3202057E-01 1.648856 
1 1 1   -6    9   17 o   51.380   0.8004  2653.91   77.117  2618.82  134.552  2671.08   94.107   51.109   1.3163   51.651   0.9110 -0.5417595 1.600816 
1 1 1   -6    9   18 o   49.792   0.7961  2518.20   73.877  2387.21  129.030  2582.08   90.109   48.799   1.3221   50.786   0.8872 -1.987244 1.592138 
1 1 1   -6    9   19 o   44.030   0.8267  1943.27   72.757  1916.55  104.347  1968.56  101.499   43.733   1.1930   44.326   1.1449 -0.5930405 1.653496 
1 1 1   -6    9   20 o   38.497   0.6546  1476.25   48.000  1458.74   59.255  1509.68   81.865   38.174   0.7761   38.819   1.0545 -0.6444702 1.309282 
1 1 1   -6    9   21 o   24.026   0.5424  573.580   24.994  563.131   31.064  592.761   42.089   23.721   0.6548   24.331   0.8649 -0.6092606 1.084810 
1 1 1   -6    9   22 o   33.301   0.6200  1115.44   39.179  1126.40   48.426  1094.67   66.662   33.546   0.7218   33.056   1.0083 0.4902039 1.240020 
1 1 1   -6    9   23 o   50.877   0.6516  2593.12   66.299  2587.70   94.044  2598.48   93.481   50.823   0.9252   50.930   0.9177 -0.1065674 1.303168 
1 1 1   -6    9   24 o   60.199   0.9259  3679.43  104.287  3759.10  127.526  3518.59  181.200   61.237   1.0413   59.162   1.5314 2.075108 1.851855 
1 1 1   -6    9   25 o   47.530   0.7682  2247.72   68.804  2212.55   83.905  2319.92  120.215   46.990   0.8928   48.070   1.2504 -1.079784 1.536442 
1 1 1   -6    9   26 o   48.504   0.7714  2321.69   70.772  2245.25   86.306  2478.59  123.655   47.329   0.9118   49.678   1.2446 -2.348801 1.542810 
1 1 1   -6    9   27 o   35.732   0.6480  1276.83   43.848  1293.20   75.509  1268.51   53.860   35.886   1.0521   35.577   0.7569 0.3083420 1.296075 
1 1 1   -6    9   28 o   28.701   0.5955  817.904   32.407  852.264   56.035  800.636   39.725   29.137   0.9616   28.266   0.7027 0.8706207 1.190976 
1 1 1   -6    9   29 f   37.769   0.6979  1474.84   49.177  1313.61   84.156  1558.45   60.601   36.120   1.1650   39.418   0.7687 -3.298378 1.395711 
1 1 1   -6    9   30 o   26.310   0.5974  698.036   29.781  685.902   50.825  704.379   36.750   26.117   0.9730   26.503   0.6933 -0.3857613 1.194789 
1 1 1   -6    9   31 o   20.256   0.5704  405.539   22.009  433.446   37.894  391.332   27.037   20.762   0.9126   19.751   0.6844 1.010386 1.140742 
1 1 1   -6    9   32 o   19.269   0.5778  370.094   21.222  382.349   36.210  363.683   26.191   19.498   0.9286   19.041   0.6878 0.4574604 1.155532 
1 1 1   -6    9   33 o   8.0801   0.8185   62.459   12.497   90.753   20.807   46.493   15.630   9.4811   1.0973   6.6791   1.2148 2.802010 1.636989 
1 1 1   -6    9   34 o   13.787   0.6272  190.412   16.465  194.067   28.063  188.494   20.332   13.875   1.0113   13.700   0.7421 0.1752672 1.254332 
1 1 1   -6    9   35 o   14.655   0.5204  215.752   15.249  223.301   21.785  208.501   21.352   14.906   0.7307   14.403   0.7412 0.5034800 1.040851 
1 1 1   -6    9   36 o   10.218   0.6221  105.290   12.654  118.977   18.150   92.343   17.652   10.869   0.8350   9.5679   0.9225 1.300998 1.244236 
1 1 1   -6    9   37 o   17.366   0.5020  303.332   17.430  296.633   24.765  309.909   24.538   17.174   0.7210   17.557   0.6988 -0.3831387 1.004051 
1 1 1   -6    9   38 o   18.308   0.6573  342.005   21.976  329.713   39.950  347.339   26.316   18.032   1.1077   18.584   0.7080 -0.5515747 1.314654 
1 1 1   -6    9   39 o   8.4397   0.9736   72.497   14.616   77.748   27.103   70.344   17.356   8.5467   1.6453   8.3328   1.0414 0.2138815 1.947208 
1 1 1   -6    9   40 o   5.8674   1.4099   36.702   16.338   0.0000   0.0000   36.702   16.338  ?   ?    5.8674   1.4099      ?      ? 
1 1 1   -6    9   41 o   19.665   0.6892  392.453   27.065  366.606   38.127  418.709   38.427   19.004   1.0032   20.326   0.9453 -1.322565 1.378348 
1 1 1   -6    9   42 o   6.9921   1.0437   52.332   13.746   48.904   23.354   54.149   17.004   6.7063   1.7298   7.2778   1.1682 -0.5715122 2.087337 
1 1 1   -6    9   43 o   13.725   0.6704  187.071   17.655  207.186   30.107  176.529   21.796   14.247   1.0566   13.203   0.8254 1.043962 1.340750 
1 1 1   -6    9   44 o   12.290   0.7198  151.189   17.492  180.879   27.285  130.472   22.792   13.289   1.0266   11.291   1.0093 1.998148 1.439621 
1 1 1   -6    9   45 o   18.534   0.6454  352.137   23.209  345.739   37.476  356.117   29.559   18.347   1.0213   18.720   0.7895 -0.3729897 1.290883 
1 1 1   -6    9   46 o   10.797   0.8048  122.410   16.911  115.803   26.754  126.806   21.824   10.499   1.2741   11.095   0.9835 -0.5958986 1.609565 
1 1 1   -6    9   47 o   6.4427   1.0676   47.573   13.379   39.806   21.380   52.572   17.152   5.9238   1.7096   6.9615   1.2790 -1.037657 2.135120 
1 1 1   -6    9   48 o   3.9578   1.1093   10.687   12.763   17.085   20.781   6.8106   16.174   4.3884   1.6853   3.5272   1.4428 0.8612192 2.218590 
1 1 1   -6    9   49 o   8.9446   0.8348   83.169   14.463   97.269   24.277   75.410   18.007   9.4570   1.2835   8.4321   1.0678 1.024920 1.669625 
1 1 1   -6    9   50 o   15.750   0.5381  257.406   16.851  289.377   23.900  225.802   23.762   16.758   0.7131   14.743   0.8059 2.015105 1.076120 
1 1 1   -6    9   51 o   6.9273   0.9389   59.254   12.384   32.320   18.538   80.961   16.641   5.1417   1.6168   8.7129   0.9550 -3.571201 1.877776 
1 1 1   -6    9   52 o   3.8158   0.9929   14.274   11.115  -1.0964   17.462   24.745   14.413   3.0957   1.3825   4.5359   1.4255 -1.440200 1.985789 
1 1 1   -6   10    1 o   56.509   0.7120  3204.97   80.464  3225.25  113.748  3184.66  113.838   56.689   1.0033   56.330   1.0105 0.3593140 1.423925 
1 1 1   -6   10    2 o   38.152   0.5511  1458.75   42.048  1472.92   59.400  1444.53   59.528   38.338   0.7747   37.965   0.7840 0.3722267 1.102172 
1 1 1   -6   10    3 o   2.6835   0.6406   6.5380   4.1246   8.4581   5.9776   4.7930   5.6986   2.9229   0.9179   2.4441   0.8939 0.4787433 1.281266 
1 1 1   -6   10    4 o   36.647   0.5262  1345.48   38.569  1329.76   54.280  1361.51   54.814   36.431   0.7450   36.864   0.7435 -0.4324074 1.052476 
1 1 1   -6   10    5 o   15.287   0.3966  233.645   12.115  221.582   16.830  246.617   17.452   14.878   0.5656   15.696   0.5559 -0.8182583 0.7931034 
1 1 1   -6   10    6 o   32.000   0.4793  1024.98   30.665  982.649   42.841  1069.46   43.912   31.323   0.6839   32.678   0.6719 -1.355232 0.9586995 
1 1 1   -6   10    7 o   75.988   0.8784  5804.01  133.477  5694.75  187.907  5915.29  189.634   75.264   1.2483   76.711   1.2360 -1.447456 1.756716 
1 1 1   -6   10    8 o   9.7193   0.3856   94.332   7.4791   91.360   10.185   97.810   11.018   9.5538   0.5331   9.8848   0.5573 -0.3310747 0.7711946 
1 1 1   -6   10    9 o   38.406   0.5218  1477.23   40.072  1471.80   56.087  1482.89   57.272   38.334   0.7316   38.477   0.7442 -0.1430283 1.043580 
1 1 1   -6   10   10 o   52.723   0.6488  2785.35   68.413  2773.44   96.264  2797.51   97.244   52.609   0.9149   52.837   0.9202 -0.2271538 1.297631 
1 1 1   -6   10   11 o   19.495   0.3960  380.359   15.434  381.864   21.565  378.780   22.099   19.535   0.5520   19.456   0.5679 0.7941628E-01 0.7919691 
1 1 1   -6   10   12 o   5.9768   0.4672   36.160   5.4993   43.134   7.7425   29.059   7.8123   6.5656   0.5896   5.3881   0.7250 1.177505 0.9344743 
1 1 1   -6   10   13 o   45.397   0.5864  2063.37   53.241  2052.56   75.260  2074.20   75.330   45.278   0.8311   45.516   0.8275 -0.2383041 1.172802 
1 1 1   -6   10   14 o   58.725   0.7106  3454.48   83.451  3403.57  118.045  3505.35  117.990   58.292   1.0125   59.158   0.9972 -0.8666534 1.421170 
1 1 1   -6   10   15 o   54.099   0.6677  2930.57   72.249  2939.73  102.275  2921.45  102.076   54.184   0.9438   54.015   0.9449 0.1688232 1.335496 
1 1 1   -6   10   16 o   34.017   0.6274  1175.10   39.759  1112.24   69.471  1205.72   48.485   33.324   1.0424   34.711   0.6984 -1.387478 1.254716 
1 1 1   -6   10   17 o   61.401   0.9166  3796.55  105.509  3728.78  183.929  3829.78  128.810   60.965   1.5085   61.837   1.0415 -0.8725967 1.833113 
1 1 1   -6   10   18 o   58.805   0.8779  3454.44   97.120  3498.48  169.480  3432.91  118.508   59.061   1.4348   58.548   1.0121 0.5129509 1.755809 
1 1 1   -6   10   19 o   62.090   0.8965  3812.45  106.044  3697.43  130.412  4036.95  182.187   60.749   1.0734   63.430   1.4361 -2.681030 1.792912 
1 1 1   -6   10   20 o   26.832   0.5599  722.937   28.649  728.150   35.587  713.335   48.295   26.974   0.6597   26.689   0.9048 0.2847729 1.119706 
1 1 1   -6   10   21 o   72.968   1.0430  5329.22  144.106  5297.63  177.024  5391.29  248.116   72.692   1.2176   73.244   1.6938 -0.5522842 2.086018 
1 1 1   -6   10   22 o   29.918   0.4899  895.943   29.310  898.601   41.715  893.352   41.191   29.962   0.6961   29.875   0.6894 0.8734131E-01 0.9797305 
1 1 1   -6   10   23 o   60.266   0.7374  3640.59   88.873  3668.36  126.021  3613.11  125.353   60.495   1.0416   60.037   1.0440 0.4576416 1.474701 
1 1 1   -6   10   24 o   13.708   0.6420  184.692   16.323  178.967   19.553  197.857   29.649   13.369   0.7313   14.047   1.0553 -0.6778479 1.283952 
1 1 1   -6   10   25 o   29.062   0.6326  858.621   34.106  880.307   41.434  813.050   60.063   29.651   0.6987   28.473   1.0547 1.178408 1.265171 
1 1 1   -6   10   26 o   23.515   0.6800  553.885   31.938  539.377   43.860  570.262   46.599   23.189   0.9457   23.841   0.9773 -0.6521797 1.359961 
1 1 1   -6   10   27 o   33.360   0.6213  1100.31   39.445  1167.95   67.953  1065.93   48.442   34.107   0.9962   32.612   0.7427 1.494850 1.242552 
1 1 1   -6   10   28 o   16.224   0.5775  263.032   17.526  266.875   30.936  261.215   21.269   16.302   0.9488   16.146   0.6586 0.1563835 1.155017 
1 1 1   -6   10   29 o   46.826   0.7640  2212.24   67.599  2190.53  116.206  2223.34   83.107   46.601   1.2468   47.050   0.8832 -0.4487839 1.527924 
1 1 1   -6   10   30 o   16.517   0.5902  274.234   18.444  273.349   31.691  274.687   22.681   16.485   0.9612   16.549   0.6853 -0.6392097E-01 1.180449 
1 1 1   -6   10   31 o   44.643   0.7463  2012.93   62.981  1991.59  108.145  2023.88   77.475   44.409   1.2176   44.877   0.8632 -0.4676361 1.492542 
1 1 1   -6   10   32 o   11.926   0.5522  142.753   13.164  145.672   18.975  140.044   18.279   12.043   0.7878   11.809   0.7740 0.2340279 1.104401 
1 1 1   -6   10   33 o   3.6254   0.9528   8.3272   9.6817   17.497   14.184   0.3269   13.248   4.2605   1.4204   2.9902   1.2704 1.270332 1.905577 
1 1 1   -6   10   34 o   12.607   0.5463  159.908   13.755  153.077   19.674  166.440   19.237   12.342   0.7970   12.873   0.7472 -0.5313187 1.092521 
1 1 1   -6   10   35 o   26.608   0.5049  712.349   26.840  683.516   38.266  740.270   37.656   26.074   0.7338   27.142   0.6937 -1.068680 1.009790 
1 1 1   -6   10   36 o   22.138   0.4955  492.538   21.928  515.308   31.257  470.472   30.770   22.643   0.6902   21.632   0.7112 1.010853 0.9910546 
1 1 1   -6   10   37 o   23.066   0.5000  535.026   23.064  533.033   32.818  536.971   32.422   23.023   0.7127   23.110   0.7015 -0.8691216E-01 1.000023 
1 1 1   -6   10   38 o   29.399   0.6772  890.767   36.487  829.121   65.285  918.769   44.000   28.579   1.1422   30.219   0.7280 -1.639307 1.354474 
1 1 1   -6   10   39 o   19.372   0.7174  377.742   27.796   0.0000   0.0000  377.742   27.796  ?   ?    19.372   0.7174      ?      ? 
1 1 1   -6   10   40 f   27.095   0.7290  739.462   39.506   0.0000   0.0000  739.462   39.506  ?   ?    27.095   0.7290      ?      ? 
1 1 1   -6   10   41 o   7.1604   1.0317   58.066   13.671   41.761   23.284   66.644   16.888   6.2257   1.7804   8.0952   1.0431 -1.869520 2.063471 
1 1 1   -6   10   42 o   11.987   0.7133  142.957   16.440  157.932   27.884  134.977   20.354   12.433   1.1213   11.541   0.8818 0.8923817 1.426532 
1 1 1   -6   10   43 o   17.204   0.6241  319.545   18.573  261.083   35.064  342.347   21.898   15.969   1.0979   18.438   0.5938 -2.469646 1.248181 
1 1 1   -6   10   44 o   14.669   0.6305  218.556   16.391  220.941   31.632  217.680   19.165   14.660   1.0789   14.679   0.6528 -0.1911831E-01 1.261010 
1 1 1   -6   10   45 o   23.413   0.6361  566.153   28.536  539.049   47.050  581.925   35.891   22.887   1.0279   23.939   0.7496 -1.051500 1.272190 
1 1 1   -6   10   46 o   6.2632   1.1429   44.462   14.248   40.871   22.866   46.741   18.216   6.0149   1.7774   6.5115   1.4373 -0.4966645 2.285761 
1 1 1   -6   10   47 o   5.7301   1.0052   38.428   13.356   9.0575   21.007   58.359   17.305   4.0029   1.6417   7.4572   1.1603 -3.454239 2.010330 
1 1 1   -6   10   48 o   22.840   0.6329  548.986   27.438  508.892   45.728  571.542   34.299   22.045   1.0372   23.636   0.7256 -1.590900 1.265767 
1 1 1   -6   10   49 o   8.5751   0.8994   83.391   14.135   71.791   23.070   90.363   17.885   7.8846   1.5180   9.2656   0.9651 -1.380938 1.798866 
1 1 1   -6   10   50 o   3.0984   0.9745  -4.8383   11.395 -10.7099   13.807   7.7005   20.177   2.4431   1.1414   3.7537   1.5797 -1.310587 1.948942 
1 1 1   -6   10   51 f   6.1232   1.4860   45.177   18.014   45.177   18.014   0.0000   0.0000   6.1232   1.4860  ?   ?       ?      ? 
1 1 1   -6   10   52 o   3.5235   1.4754   8.6719   17.458   8.6719   17.458   0.0000   0.0000   3.5235   1.4754  ?   ?       ?      ? 
1 1 1   -6   11    1 o   30.075   0.4972  906.052   29.903  929.774   42.415  882.609   42.165   30.467   0.6961   29.683   0.7102 0.7838154 0.9944647 
1 1 1   -6   11    2 o   24.463   0.4577  599.634   22.375  572.674   31.675  626.482   31.609   23.913   0.6623   25.013   0.6319 -1.099873 0.9153790 
1 1 1   -6   11    3 o   37.098   0.5358  1378.91   39.751  1369.35   55.959  1388.65   56.479   36.969   0.7568   37.228   0.7586 -0.2594109 1.071543 
1 1 1   -6   11    4 o   13.396   0.4021  179.555   10.767  170.841   15.055  188.678   15.404   13.063   0.5762   13.729   0.5610 -0.6654100 0.8042340 
1 1 1   -6   11    5 f   48.720   0.6239  2379.68   60.785  2381.38   85.357  2377.93   86.582   48.738   0.8757   48.701   0.8889 0.3712463E-01 1.247787 
1 1 1   -6   11    6 o   27.228   0.4484  744.250   24.353  783.728   33.859  701.938   35.053   27.979   0.6051   26.476   0.6620 1.503132 0.8968470 
1 1 1   -6   11    7 o   69.163   0.8133  4800.73  112.491  4784.89  158.062  4816.99  160.132   69.049   1.1446   69.278   1.1557 -0.2288361 1.626569 
1 1 1   -6   11    8 o   68.516   0.8024  4708.87  109.947  4698.41  154.561  4719.59  156.432   68.440   1.1292   68.592   1.1403 -0.1519547 1.604795 
1 1 1   -6   11    9 o   18.144   0.3921  330.180   14.188  342.106   19.562  316.942   20.609   18.491   0.5290   17.797   0.5790 0.6940975 0.7842715 
1 1 1   -6   11   10 o   51.450   0.6370  2650.69   65.544  2598.26   92.060  2704.58   93.339   50.934   0.9037   51.966   0.8981 -1.032150 1.274072 
1 1 1   -6   11   11 o   32.517   0.4777  1058.57   31.053  1077.25   43.600  1039.33   44.237   32.809   0.6645   32.225   0.6864 0.5834808 0.9553070 
1 1 1   -6   11   12 f   36.143   0.5073  1307.44   36.670  1308.62   51.696  1306.24   52.025   36.159   0.7148   36.126   0.7200 0.3306961E-01 1.014624 
1 1 1   -6   11   13 o   16.997   0.3963  289.319   13.449  308.432   19.040  270.287   19.000   17.558   0.5422   16.436   0.5780 1.122089 0.7925119 
1 1 1   -6   11   14 f   21.531   0.4163  463.915   17.924  455.971   25.416  471.775   25.281   21.348   0.5953   21.715   0.5821 -0.3670425 0.8325801 
1 1 1   -6   11   15 o   82.018   1.1674  6795.85  179.621  6631.97  312.150  6876.98  219.627   81.216   1.9217   82.820   1.3259 -1.604332 2.334764 
1 1 1   -6   11   16 o   50.092   0.7784  2506.10   73.311  2535.36  128.049  2491.84   89.416   50.295   1.2730   49.890   0.8961 0.4046364 1.556775 
1 1 1   -6   11   17 o   72.802   1.0502  5330.47  143.565  5276.87  250.008  5356.84  175.361   72.488   1.7245   73.115   1.1992 -0.6273041 2.100464 
1 1 1   -6   11   18 o   46.853   0.7510  2195.61   66.031  2209.85  115.632  2188.72   80.435   46.951   1.2314   46.756   0.8602 0.1956520 1.502072 
1 1 1   -6   11   19 o   34.479   0.6091  1182.20   40.199  1162.80   49.856  1218.26   67.959   34.084   0.7314   34.875   0.9743 -0.7907448 1.218288 
1 1 1   -6   11   20 o   29.806   0.5726  879.043   32.849  852.604   40.913  927.003   55.104   29.187   0.7009   30.425   0.9056 -1.238211 1.145108 
1 1 1   -6   11   21 o   30.138   0.5942  921.435   34.040  949.449   42.385  870.540   57.130   30.799   0.6881   29.478   0.9690 1.321035 1.188488 
1 1 1   -6   11   22 o   28.151   0.5788  786.354   30.810  815.944   53.531  771.696   37.676   28.537   0.9379   27.766   0.6785 0.7719173 1.157575 
1 1 1   -6   11   23 f   16.910   0.5548  281.306   17.618  300.972   31.252  272.144   21.330   17.332   0.9016   16.489   0.6468 0.8431644 1.109599 
1 1 1   -6   11   24 o   55.554   0.9861  3101.44  109.546  3086.40  153.455  3117.08  156.430   55.419   1.3845   55.690   1.4045 -0.2708397 1.972162 
1 1 1   -6   11   25 o   35.981   0.7619  1298.49   54.799  1274.52   76.057  1324.36   79.024   35.637   1.0671   36.325   1.0877 -0.6876717 1.523764 
1 1 1   -6   11   26 o   73.038   1.2297  5398.10  179.599  5437.04  252.445  5358.18  255.565   73.313   1.7217   72.763   1.7561 0.5504379 2.459320 
1 1 1   -6   11   27 o   24.763   0.5763  613.855   26.974  618.353   46.557  611.583   33.095   24.819   0.9379   24.706   0.6698 0.1130333 1.152513 
1 1 1   -6   11   28 o   6.2293   0.9483   38.285   10.463   46.080   20.220   35.434   12.228   6.6161   1.5545   5.8424   1.0864 0.7737670 1.896513 
1 1 1   -6   11   29 o   27.437   0.6046  767.407   31.162  722.275   53.476  790.613   38.346   26.795   0.9979   28.079   0.6828 -1.283409 1.209133 
1 1 1   -6   11   30 o   30.663   0.5139  943.574   31.501  982.418   44.782  905.527   44.320   31.290   0.7156   30.037   0.7378 1.252670 1.027798 
1 1 1   -6   11   31 o   13.070   0.5285  171.357   13.811  176.844   19.793  166.151   19.280   13.274   0.7456   12.866   0.7493 0.4078131 1.057001 
1 1 1   -6   11   32 o   14.883   0.5064  222.196   15.063  234.073   21.659  211.070   20.963   15.269   0.7093   14.498   0.7230 0.7707653 1.012780 
1 1 1   -6   11   33 o   8.1340   0.6853   66.905   11.101   72.994   15.562   60.597   15.840   8.5155   0.9138   7.7524   1.0216 0.7631168 1.370656 
1 1 1   -6   11   34 o   35.736   0.5503  1284.06   39.332  1292.90   55.951  1275.43   55.302   35.857   0.7802   35.615   0.7764 0.2421494 1.100670 
1 1 1   -6   11   35 f   25.389   0.5010  648.211   25.430  630.378   36.124  665.730   35.804   25.041   0.7213   25.738   0.6955 -0.6973343 1.002031 
1 1 1   -6   11   36 o   32.093   0.5320  1036.42   34.140  1031.19   48.601  1041.51   47.969   32.011   0.7591   32.175   0.7454 -0.1634750 1.063927 
1 1 1   -6   11   37 o   20.253   0.6473  419.356   24.050  400.543   43.268  427.767   28.930   19.881   1.0882   20.625   0.7013 -0.7444420 1.294626 
1 1 1   -6   11   38 o   9.9759   0.9005  100.478   17.966   0.0000   0.0000  100.478   17.966  ?   ?    9.9759   0.9005      ?      ? 
1 1 1   -6   11   39 o   25.206   0.7183  639.665   36.209   0.0000   0.0000  639.665   36.209  ?   ?    25.206   0.7183      ?      ? 
1 1 1   -6   11   40 o   17.210   0.6223  299.614   20.341  299.361   34.675  299.746   25.116   17.175   1.0095   17.246   0.7281 -0.7192039E-01 1.244687 
1 1 1   -6   11   41 o   6.2961   1.0864   43.729   13.134   37.634   22.646   46.819   16.123   5.9357   1.7723   6.6565   1.2571 -0.7208242 2.172858 
1 1 1   -6   11   42 o   15.918   0.6427  257.594   19.362  255.841   33.181  258.499   23.841   15.839   1.0475   15.998   0.7451 -0.1589422 1.285452 
1 1 1   -6   11   43 o   12.901   0.6567  167.548   15.045  174.021   29.140  165.196   17.568   13.014   1.1195   12.787   0.6869 0.2272892 1.313490 
1 1 1   -6   11   44 o   4.3021   1.0790   18.065   11.551   6.4832   21.991   22.477   13.574   4.0101   1.6656   4.5942   1.3722 -0.5840340 2.158009 
1 1 1   -6   11   45 o   19.260   0.6336  376.981   23.676  391.743   38.768  368.200   29.899   19.507   0.9937   19.014   0.7863 0.4930172 1.267148 
1 1 1   -6   11   46 o   20.464   0.6380  430.939   25.283  426.974   41.097  433.353   32.070   20.318   1.0113   20.609   0.7780 -0.2909451 1.275977 
1 1 1   -6   11   47 o   6.0733   1.2791   38.481   17.371   20.871   22.354   65.322   27.598   4.6848   1.7598   7.4618   1.8568 -2.776948 2.558215 
1 1 1   -6   11   48 o   11.319   0.9687  144.051   20.978  162.820   27.421  117.564   32.576   12.401   1.1056   10.237   1.5910 2.163349 1.937469 
1 1 1   -6   11   49 o   15.663   0.7927  265.204   24.441  277.560   32.420  248.934   37.202   16.197   1.0008   15.129   1.2295 1.067665 1.585312 
1 1 1   -6   11   50 o   6.8774   1.4037   54.912   18.654   54.912   18.654   0.0000   0.0000   6.8774   1.4037  ?   ?       ?      ? 
1 1 1   -6   11   51 o   9.4490   1.0570   97.211   19.976   97.211   19.976   0.0000   0.0000   9.4490   1.0570  ?   ?       ?      ? 
1 1 1   -6   12    1 o   22.587   0.4538  510.831   20.494  506.346   29.193  515.188   28.778   22.489   0.6490   22.685   0.6343 -0.1960926 0.9075215 
1 1 1   -6   12    2 o   27.344   0.4764  748.621   26.052  742.729   36.903  754.474   36.784   27.236   0.6775   27.451   0.6700 -0.2148762 0.9528014 
1 1 1   -6   12    3 o   56.164   0.7007  3162.39   78.711  3147.77  111.012  3177.16  111.618   56.033   0.9906   56.294   0.9914 -0.2608109 1.401466 
1 1 1   -6   12    4 o   10.844   0.4072  117.683   8.8305  116.760   12.404  118.631   12.574   10.801   0.5742   10.887   0.5775 -0.8610725E-01 0.8143532 
1 1 1   -6   12    5 o   44.801   0.5920  2009.82   53.037  1963.10   74.328  2058.28   75.703   44.271   0.8395   45.332   0.8350 -1.060997 1.184033 
1 1 1   -6   12    6 o   49.544   0.6320  2457.88   62.611  2402.12   87.529  2516.31   89.598   48.969   0.8937   50.120   0.8938 -1.150425 1.263993 
1 1 1   -6   12    7 o   2.2397   0.5958   3.6747   3.6157   4.5888   4.6261   2.2395   5.7964   2.2959   0.8096   2.1835   0.8744 0.1124010 1.191627 
1 1 1   -6   12    8 o   91.684   1.0357  8438.88  189.913  8379.75  267.423  8499.04  269.748   91.360   1.4636   92.008   1.4659 -0.6474228 2.071442 
1 1 1   -6   12    9 f   68.750   0.8059  4738.31  110.789  4795.25  155.720  4679.95  157.658   69.170   1.1256   68.330   1.1537 0.8404465 1.611813 
1 1 1   -6   12   10 o   50.018   0.6261  2506.01   62.608  2546.88   87.804  2463.73   89.298   50.434   0.8705   49.602   0.9001 0.8323212 1.252203 
1 1 1   -6   12   11 o   75.134   0.8696  5659.92  130.638  5772.53  184.287  5546.16  185.217   75.887   1.2142   74.380   1.2451 1.507324 1.739119 
1 1 1   -6   12   12 o   73.564   0.8528  5423.33  125.467  5387.01  177.209  5459.83  177.666   73.316   1.2085   73.811   1.2035 -0.4945297 1.705575 
1 1 1   -6   12   13 o   45.664   0.5918  2087.35   54.050  2077.22   76.390  2097.50   76.487   45.553   0.8385   45.775   0.8355 -0.2219734 1.183649 
1 1 1   -6   12   14 o   32.167   0.4826  1035.43   31.048  1034.91   44.040  1035.94   43.778   32.159   0.6847   32.175   0.6803 -0.1604843E-01 0.9652333 
1 1 1   -6   12   15 o   80.544   1.1300  6481.85  171.596  6596.69  298.495  6425.16  209.713   81.028   1.8419   80.061   1.3097 0.9667969 2.260095 
1 1 1   -6   12   16 o   30.531   0.5834  922.442   33.369  963.269   59.138  903.371   40.418   31.016   0.9534   30.046   0.6726 0.9697762 1.166734 
1 1 1   -6   12   17 o   77.608   1.0924  6002.21  159.940  6180.38  278.615  5914.64  195.331   78.412   1.7766   76.805   1.2716 1.607536 2.184792 
1 1 1   -6   12   18 f   36.344   0.7262  1323.27   52.777  1324.78   75.282  1321.80   74.011   36.363   1.0351   36.324   1.0188 0.3982544E-01 1.452374 
1 1 1   -6   12   19 o   44.004   0.8172  1940.97   71.917  1930.87  102.286  1950.85  101.135   43.890   1.1652   44.119   1.1462 -0.2281723 1.634478 
1 1 1   -6   12   20 o   21.608   0.6180  468.195   26.643  458.265   38.822  477.035   36.631   21.390   0.9075   21.826   0.8392 -0.4361877 1.235996 
1 1 1   -6   12   21 o   54.160   0.8184  2917.51   84.005  3017.76  145.130  2867.00  103.017   54.830   1.3235   53.491   0.9629 1.339458 1.636704 
1 1 1   -6   12   22 o   75.281   1.0641  5644.95  151.839  5860.61  262.467  5536.47  186.151   76.290   1.7202   74.271   1.2532 2.019562 2.128265 
1 1 1   -6   12   23 o   44.756   0.7375  2027.18   62.102  1953.44  106.978  2064.65   76.269   44.114   1.2125   45.397   0.8400 -1.282852 1.475055 
1 1 1   -6   12   24 o   13.022   0.5089  170.602   13.193  157.478   19.071  182.648   18.271   12.539   0.7605   13.506   0.6764 -0.9672670 1.017770 
1 1 1   -6   12   25 o   32.509   0.6456  1067.03   39.175  1079.51   47.675  1041.08   68.741   32.823   0.7263   32.196   1.0675 0.6270981 1.291159 
1 1 1   -6   12   26 o   14.913   0.6465  229.072   17.576  238.273   21.155  208.571   31.578   15.421   0.6859   14.406   1.0960 1.015204 1.292961 
1 1 1   -6   12   27 o   48.887   0.7959  2404.12   73.121  2402.52   89.277  2407.39  127.444   48.915   0.9126   48.860   1.3042 0.5483627E-01 1.591749 
1 1 1   -6   12   28 o   31.972   0.6238  1034.10   37.649  1004.48   64.535  1049.37   46.355   31.598   1.0212   32.346   0.7166 -0.7476673 1.247507 
1 1 1   -6   12   29 o   22.901   0.5623  521.038   24.520  544.805   42.061  508.802   30.178   23.279   0.9034   22.524   0.6699 0.7554398 1.124697 
1 1 1   -6   12   30 o   47.518   0.7764  2290.44   69.581  2231.41  119.551  2320.68   85.568   46.988   1.2721   48.048   0.8904 -1.059853 1.552799 
1 1 1   -6   12   31 o   19.776   0.5583  384.420   21.437  359.812   26.871  427.496   35.553   18.933   0.7096   20.619   0.8621 -1.685762 1.116628 
1 1 1   -6   12   32 o   4.1050   0.9617   11.830   10.085   0.0069   13.116   28.926   15.772   2.9580   1.2605   5.2519   1.4527 -2.293872 1.923300 
1 1 1   -6   12   33 o   28.300   0.5085  804.192   28.780  807.209   41.010  801.263   40.400   28.352   0.7232   28.249   0.7151 0.1033001 1.017052 
1 1 1   -6   12   34 o   21.204   0.4884  451.718   20.709  456.651   29.542  446.952   29.039   21.318   0.6929   21.091   0.6884 0.2269516 0.9767435 
1 1 1   -6   12   35 o   16.383   0.5075  269.776   16.623  280.752   23.728  259.196   23.295   16.711   0.7099   16.055   0.7255 0.6562252 1.015077 
1 1 1   -6   12   36 o   29.115   0.6128  844.351   34.058  889.266   58.173  820.926   42.011   29.663   0.9806   28.566   0.7353 1.096518 1.225653 
1 1 1   -6   12   37 o   14.138   0.7508  201.196   21.230   0.0000   0.0000  201.196   21.230  ?   ?    14.138   0.7508      ?      ? 
1 1 1   -6   12   38 o   26.000   0.7180  680.437   37.334   0.0000   0.0000  680.437   37.334  ?   ?    26.000   0.7180      ?      ? 
1 1 1   -6   12   39 o   11.458   0.7084  132.164   16.233   0.0000   0.0000  132.164   16.233  ?   ?    11.458   0.7084      ?      ? 
1 1 1   -6   12   40 o   13.284   0.7051  188.046   17.258  154.131   29.385  205.903   21.323   12.279   1.1965   14.288   0.7462 -2.008342 1.410133 
1 1 1   -6   12   41 o   17.604   0.6151  315.705   20.579  307.797   34.801  319.957   25.518   17.398   1.0002   17.810   0.7164 -0.4126301 1.230265 
1 1 1   -6   12   42 f   17.580   0.6115  310.667   20.663  323.719   34.646  303.460   25.743   17.831   0.9715   17.328   0.7428 0.5025711 1.222949 
1 1 1   -6   12   43 o   10.199   0.7462  106.456   13.504  107.381   25.964  106.113   15.811   10.168   1.2767   10.229   0.7728 -0.6072044E-01 1.492390 
1 1 1   -6   12   44 o   12.545   0.7185  157.470   17.707  184.411   28.493  140.518   22.601   13.379   1.0648   11.710   0.9651 1.669613 1.437055 
1 1 1   -6   12   45 o   8.5805   1.1183   80.395   18.618   79.550   24.740   81.497   28.272   8.6435   1.4311   8.5175   1.7189 0.1259937 2.236646 
1 1 1   -6   12   46 o   17.485   0.7836  319.605   27.079  322.706   35.799  315.458   41.398   17.644   1.0145   17.327   1.1946 0.3171768 1.567263 
1 1 1   -6   12   47 o   6.8036   1.1884   46.607   16.977   21.488   21.249   90.934   28.228   4.6593   1.7225   8.9478   1.6377 -4.288527 2.376760 
1 1 1   -6   12   48 o   19.693   0.7741  412.375   30.212  408.662   40.092  417.254   45.959   19.670   1.0191   19.715   1.1656 -0.4476738E-01 1.548275 
1 1 1   -6   12   49 o   3.8419   1.0367   12.812   11.949  -3.6702   20.390   21.432   14.746   3.3073   1.4842   4.3765   1.4477 -1.069184 2.073375 
1 1 1   -6   12   50 o   5.0621   1.0407   28.169   11.793   47.071   18.345   14.859   15.395   6.2700   1.4857   3.8541   1.4576 2.415827 2.081346 
1 1 1   -6   12   51 o   4.4792   1.0059   24.205   11.313   8.2843   17.683   35.237   14.720   3.5345   1.4828   5.4239   1.3596 -1.889384 2.011702 
1 1 1   -6   13    1 o   37.133   0.5429  1380.26   40.314  1408.50   57.302  1352.59   56.727   37.509   0.7639   36.756   0.7717 0.7524376 1.085789 
1 1 1   -6   13    2 o   41.529   0.5786  1727.16   48.044  1776.80   68.011  1677.70   67.880   42.126   0.8072   40.933   0.8292 1.193024 1.157214 
1 1 1   -6   13    3 o   65.263   0.7815  4269.09  102.009  4266.52  143.983  4271.69  144.543   65.243   1.1034   65.282   1.1071 -0.3903961E-01 1.563054 
1 1 1   -6   13    4 o   43.996   0.5942  1939.09   52.263  1988.13   73.442  1888.79   74.389   44.560   0.8241   43.431   0.8564 1.129742 1.188499 
1 1 1   -6   13    5 f   28.009   0.4651  785.382   26.032  792.596   36.199  777.656   37.464   28.143   0.6431   27.875   0.6720 0.2674675 0.9301661 
1 1 1   -6   13    6 o   66.994   0.7924  4497.15  106.161  4400.80  148.961  4596.60  151.337   66.265   1.1240   67.724   1.1173 -1.458900 1.584839 
1 1 1   -6   13    7 o   18.887   0.4035  357.879   15.174  368.585   20.686  345.409   22.326   19.194   0.5389   18.579   0.6008 0.6143608 0.8070853 
1 1 1   -6   13    8 o   29.126   0.4593  849.054   26.715  851.334   36.812  846.516   38.831   29.168   0.6310   29.084   0.6676 0.8379936E-01 0.9186093 
1 1 1   -6   13    9 o   72.931   0.8461  5331.16  123.399  5348.78  173.406  5313.08  175.640   73.054   1.1868   72.807   1.2062 0.2468948 1.692183 
1 1 1   -6   13   10 o   33.582   0.4888  1128.24   32.815  1118.87   45.654  1138.25   47.200   33.438   0.6827   33.726   0.6998 -0.2877426 0.9776005 
1 1 1   -6   13   11 o   34.142   0.4954  1167.18   33.806  1196.29   47.411  1137.08   48.217   34.576   0.6856   33.708   0.7152 0.8675117 0.9907582 
1 1 1   -6   13   12 o   38.249   0.5290  1464.96   40.444  1512.64   56.984  1416.56   57.413   38.877   0.7329   37.621   0.7630 1.256260 1.057983 
1 1 1   -6   13   13 o   29.490   0.5509  848.987   31.039  941.559   53.520  802.073   38.101   30.668   0.8726   28.312   0.6729 2.356394 1.101886 
1 1 1   -6   13   14 o   63.810   1.0753  4078.32  137.224   0.0000   0.0000  4078.32  137.224  ?   ?    63.810   1.0753      ?      ? 
1 1 1   -6   13   15 o   26.472   0.6313  701.184   33.425   0.0000   0.0000  701.184   33.425  ?   ?    26.472   0.6313      ?      ? 
1 1 1   -6   13   16 o   78.944   1.2883  6249.65  203.404   0.0000   0.0000  6249.65  203.404  ?   ?    78.944   1.2883      ?      ? 
1 1 1   -6   13   17 o   3.2688   1.1156   9.8060   8.7515   0.0000   0.0000   9.8060   8.7515  ?   ?    3.2688   1.1156      ?      ? 
1 1 1   -6   13   18 o   48.425   0.8714  2351.49   84.317  2481.42  119.897  2224.37  118.598   49.751   1.2050   47.099   1.2590 2.652702 1.742733 
1 1 1   -6   13   19 o   56.851   0.9808  3244.24  111.502  3325.03  158.232  3164.55  157.148   57.556   1.3746   56.146   1.3995 1.409992 1.961629 
1 1 1   -6   13   20 o   20.062   0.5361  407.458   20.701  420.251   26.177  386.105   33.820   20.491   0.6387   19.634   0.8613 0.8571949 1.072276 
1 1 1   -6   13   21 o   40.814   0.5661  1667.81   46.203  1709.44   65.898  1627.56   64.797   41.315   0.7975   40.313   0.8037 1.002087 1.132222 
1 1 1   -6   13   22 o   64.883   0.7806  4222.91  101.287  4320.45  143.710  4126.63  142.778   65.629   1.0949   64.137   1.1131 1.492302 1.561299 
1 1 1   -6   13   23 o   21.240   0.4626  452.221   19.626  436.959   28.137  466.684   27.390   20.890   0.6734   21.591   0.6343 -0.7004070 0.9251270 
1 1 1   -6   13   24 f   54.309   0.6849  2960.12   74.391  2929.82  105.533  2990.03  104.880   54.032   0.9766   54.587   0.9607 -0.5555038 1.369889 
1 1 1   -6   13   25 o   26.813   0.5942  705.871   30.005  677.754   36.377  765.721   53.073   26.008   0.6993   27.619   0.9608 -1.611700 1.188363 
1 1 1   -6   13   26 o   43.652   0.7446  1924.64   60.883  1941.99   74.283  1889.12  106.269   43.994   0.8442   43.309   1.2269 0.6841393 1.489268 
1 1 1   -6   13   27 o   22.277   0.6009  499.042   24.910  500.342   30.164  496.254   44.172   22.340   0.6751   22.215   0.9942 0.1246510 1.201756 
1 1 1   -6   13   28 o   24.575   0.5890  619.674   27.003  569.140   46.642  645.148   33.117   23.785   0.9805   25.366   0.6528 -1.581074 1.177944 
1 1 1   -6   13   29 o   15.953   0.5726  251.179   17.272  269.072   30.214  242.493   21.051   16.357   0.9236   15.548   0.6769 0.8084555 1.145100 
1 1 1   -6   13   30 o   14.319   0.6088  208.077   16.457  199.992   28.133  212.283   20.290   14.093   0.9981   14.545   0.6975 -0.4523048 1.217668 
1 1 1   -6   13   31 o   17.320   0.4857  301.330   16.812  295.033   24.080  307.319   23.483   17.141   0.7024   17.498   0.6710 -0.3564224 0.9714062 
1 1 1   -6   13   32 o   21.702   0.4845  472.987   21.017  461.348   30.022  484.171   29.431   21.438   0.7002   21.966   0.6699 -0.5273991 0.9690549 
1 1 1   -6   13   33 f   41.277   0.5912  1715.79   48.792  1677.88   69.297  1753.06   68.711   40.820   0.8488   41.733   0.8232 -0.9130707 1.182433 
1 1 1   -6   13   34 o   16.797   0.5030  284.376   16.849  265.219   24.134  302.594   23.535   16.239   0.7431   17.354   0.6781 -1.114777 1.005955 
1 1 1   -6   13   35 o   18.963   0.6078  370.428   21.640  338.529   36.846  387.224   26.736   18.298   1.0068   19.628   0.6811 -1.330423 1.215560 
1 1 1   -6   13   36 f   31.090   0.6442  987.858   37.764  938.338   64.464  1013.73   46.598   30.439   1.0589   31.742   0.7340 -1.303228 1.288427 
1 1 1   -6   13   37 o   6.9979   0.9233   49.471   12.923   0.0000   0.0000   49.471   12.923  ?   ?    6.9979   0.9233      ?      ? 
1 1 1   -6   13   38 o   18.493   0.7056  344.257   26.098   0.0000   0.0000  344.257   26.098  ?   ?    18.493   0.7056      ?      ? 
1 1 1   -6   13   39 o   34.090   0.7728  1172.30   52.692   0.0000   0.0000  1172.30   52.692  ?   ?    34.090   0.7728      ?      ? 
1 1 1   -6   13   40 o   20.431   0.6025  417.929   23.374  436.102   40.282  408.704   28.699   20.727   0.9717   20.135   0.7127 0.5923519 1.205049 
1 1 1   -6   13   41 o   6.0966   1.6826   40.304   21.187   40.304   21.187   0.0000   0.0000   6.0966   1.6826  ?   ?       ?      ? 
1 1 1   -6   13   42 o   4.0482   1.1536   6.2859   15.643   20.065   19.537 -18.3227   26.109   4.6317   1.6605   3.4647   1.6018 1.166973 2.307177 
1 1 1   -6   13   43 o   11.006   1.0158  135.446   20.314  157.197   26.163  102.427   32.234   12.366   1.0579   9.6470   1.7344 2.718827 2.031597 
1 1 1   -6   13   44 o   4.3229   1.2266   11.758   16.071   7.8433   21.315   16.915   24.466   4.0047   1.6494   4.6412   1.8159 -0.6365542 2.453102 
1 1 1   -6   13   45 o   5.9001   1.3299   38.826   17.428   37.612   22.417   40.681   27.708   5.7864   1.7712   6.0137   1.9843 -0.2273269 2.659806 
1 1 1   -6   13   46 o   18.228   0.6429  346.378   22.720  326.533   36.298  359.162   29.133   17.720   1.0242   18.737   0.7774 -1.017424 1.285853 
1 1 1   -6   13   47 o   8.4046   0.9719   81.107   14.939   64.601   24.060   91.464   19.058   7.4662   1.6547   9.3430   1.0199 -1.876783 1.943804 
1 1 1   -6   13   48 o   14.584   0.6783  228.515   18.586  208.625   31.389  239.254   23.064   13.948   1.1252   15.220   0.7577 -1.272243 1.356538 
1 1 1   -6   13   49 o   11.531   0.8319  149.465   16.873  133.264   31.388  156.049   20.009   10.832   1.4488   12.230   0.8180 -1.397836 1.663793 
1 1 1   -6   13   50 o   12.313   0.7393  167.984   17.572  183.493   22.897  145.764   27.406   13.168   0.8694   11.458   1.1960 1.709666 1.478593 
1 1 1   -6   13   51 o   3.3530   0.9440   6.9692   10.688  -9.5664   16.720   18.395   13.899   2.7093   1.2625   3.9967   1.4039 -1.287323 1.888091 
1 1 1   -6   14    1 f   17.545   0.4252  307.712   14.910  323.289   21.430  293.098   20.757   17.975   0.5961   17.115   0.6064 0.8600292 0.8503445 
1 1 1   -6   14    2 o   13.506   0.4212  182.514   11.338  203.689   16.266  162.507   15.812   14.268   0.5700   12.744   0.6204 1.524364 0.8424820 
1 1 1   -6   14    3 f   82.386   0.9504  6808.01  156.605  6805.38  221.258  6810.66  221.688   82.370   1.3431   82.402   1.3452 -0.3153992E-01 1.900876 
1 1 1   -6   14    4 o   58.364   0.7204  3413.00   84.069  3467.40  118.323  3357.55  119.468   58.836   1.0055   57.893   1.0318 0.9420738 1.440736 
1 1 1   -6   14    5 o   33.027   0.5016  1091.35   33.122  1081.06   46.114  1102.32   47.605   32.867   0.7015   33.188   0.7172 -0.3209915 1.003264 
1 1 1   -6   14    6 o   21.941   0.4274  483.111   18.686  502.177   25.661  461.587   27.265   22.404   0.5727   21.478   0.6347 0.9257298 0.8548887 
1 1 1   -6   14    7 o   35.137   0.5138  1240.61   35.958  1314.57   49.657  1159.07   52.139   36.244   0.6850   34.030   0.7661 2.214191 1.027680 
1 1 1   -6   14    8 o   25.378   0.4370  645.977   22.098  665.521   30.264  623.656   32.342   25.791   0.5867   24.965   0.6477 0.8257675 0.8739503 
1 1 1   -6   14    9 o   80.937   1.1336  6561.42  173.810  6619.52  298.753  6531.70  213.699   81.159   1.8406   80.715   1.3238 0.4435577 2.267166 
1 1 1   -6   14   10 o   84.852   1.1754  7190.50  189.088  7350.03  325.532  7109.27  232.294   85.505   1.9036   84.199   1.3794 1.305992 2.350853 
1 1 1   -6   14   11 o   48.264   0.7413  2309.69   68.168  2409.38  116.712  2258.06   83.982   49.036   1.1901   47.493   0.8842 1.543194 1.482572 
1 1 1   -6   14   12 o   46.507   0.7238  2148.51   64.009  2222.33  109.861  2110.58   78.758   47.097   1.1663   45.917   0.8576 1.179367 1.447693 
1 1 1   -6   14   13 o   42.521   0.6820  1796.76   55.092  1854.30   94.677  1767.31   67.742   43.023   1.1003   42.019   0.8061 1.003834 1.363989 
1 1 1   -6   14   14 o   30.535   0.6693  933.086   40.872   0.0000   0.0000  933.086   40.872  ?   ?    30.535   0.6693      ?      ? 
1 1 1   -6   14   15 o   15.585   0.5755  243.032   17.938   0.0000   0.0000  243.032   17.938  ?   ?    15.585   0.5755      ?      ? 
1 1 1   -6   14   16 f   13.888   0.5469  195.069   13.855  188.222   25.273  198.011   16.565   13.709   0.9218   14.067   0.5888 -0.3581305 1.093753 
1 1 1   -6   14   17 o   11.393   0.5492  132.323   12.196  142.690   15.962  117.781   18.905   11.941   0.6684   10.845   0.8716 1.095177 1.098358 
1 1 1   -6   14   18 o   12.625   0.5331  158.926   13.230  156.138   17.122  163.056   20.843   12.490   0.6854   12.761   0.8167 -0.2711010 1.066216 
1 1 1   -6   14   19 o   24.229   0.5380  586.458   25.198  582.681   31.745  592.890   41.427   24.127   0.6579   24.330   0.8514 -0.2027111 1.075914 
1 1 1   -6   14   20 o   88.585   1.2412  7916.90  207.711  7942.42  255.181  7866.79  357.568   88.903   1.4352   88.266   2.0255 0.6370468 2.482414 
1 1 1   -6   14   21 o   48.963   0.6327  2402.06   61.951  2468.74   88.113  2336.87   87.119   49.636   0.8876   48.291   0.9020 1.345486 1.265485 
1 1 1   -6   14   22 o   58.909   0.7235  3480.32   85.234  3526.12  121.016  3435.23  120.067   59.294   1.0205   58.524   1.0258 0.7701187 1.446934 
1 1 1   -6   14   23 o   37.491   0.5452  1408.48   40.878  1430.62   58.176  1386.90   57.450   37.782   0.7699   37.200   0.7722 0.5820503 1.090413 
1 1 1   -6   14   24 o   27.825   0.4859  775.788   27.037  771.369   38.504  780.086   37.974   27.746   0.6939   27.904   0.6804 -0.1573849 0.9718313 
1 1 1   -6   14   25 o   22.563   0.4682  510.359   21.113  501.667   30.221  518.647   29.509   22.374   0.6754   22.751   0.6485 -0.3773899 0.9363105 
1 1 1   -6   14   26 o   19.773   0.5994  394.348   21.954  397.393   26.517  387.712   39.147   19.910   0.6659   19.637   0.9968 0.2737427 1.198759 
1 1 1   -6   14   27 o   36.203   0.6735  1314.88   45.781  1308.97   55.794  1327.06   80.095   36.113   0.7725   36.292   1.1035 -0.1792946 1.346991 
1 1 1   -6   14   28 o   20.832   0.6214  449.174   23.792  471.425   28.894  402.319   41.928   21.680   0.6664   19.984   1.0491 1.695957 1.242805 
1 1 1   -6   14   29 o   19.978   0.5725  406.100   21.415  385.668   37.080  416.326   26.232   19.579   0.9469   20.376   0.6437 -0.7962685 1.145002 
1 1 1   -6   14   30 o   42.798   0.7159  1830.64   58.255  1898.74  100.014  1795.67   71.666   43.343   1.1537   42.254   0.8481 1.089924 1.431892 
1 1 1   -6   14   31 o   35.744   0.6666  1298.83   44.883  1249.72   77.044  1324.06   55.222   35.183   1.0949   36.304   0.7606 -1.120663 1.333126 
1 1 1   -6   14   32 o   29.489   0.5112  873.974   30.137  858.349   42.999  889.060   42.251   29.228   0.7356   29.751   0.7101 -0.5231228 1.022416 
1 1 1   -6   14   33 o   6.8106   0.9510   47.679   12.023   49.544   20.902   46.756   14.699   6.8235   1.5649   6.7977   1.0812 0.2580214E-01 1.902073 
1 1 1   -6   14   34 o   28.407   0.6179  821.510   33.160  789.066   56.572  838.491   40.928   27.936   1.0125   28.878   0.7086 -0.9425678 1.235867 
1 1 1   -6   14   35 o   29.286   0.6337  883.098   34.844  811.817   59.431  920.436   43.013   28.319   1.0493   30.253   0.7109 -1.934774 1.267454 
1 1 1   -6   14   36 o   15.935   0.5970  254.978   19.027   0.0000   0.0000  254.978   19.027  ?   ?    15.935   0.5970      ?      ? 
1 1 1   -6   14   37 o   33.823   0.7924  1153.27   53.600   0.0000   0.0000  1153.27   53.600  ?   ?    33.823   0.7924      ?      ? 
1 1 1   -6   14   38 o   13.501   1.1853  185.766   32.006   0.0000   0.0000  185.766   32.006  ?   ?    13.501   1.1853      ?      ? 
1 1 1   -6   14   39 o   11.523   1.1245  135.385   25.914  135.385   25.914   0.0000   0.0000   11.523   1.1245  ?   ?       ?      ? 
1 1 1   -6   14   40 o   20.241   0.9917  416.578   40.147  416.578   40.147   0.0000   0.0000   20.241   0.9917  ?   ?       ?      ? 
1 1 1   -6   14   41 o   11.090   1.2058  126.454   26.744  126.454   26.744   0.0000   0.0000   11.090   1.2058  ?   ?       ?      ? 
1 1 1   -6   14   42 f   4.3108   1.2239   10.855   16.464   18.682   21.223  -0.9760   26.091   4.6138   1.7183   4.0078   1.7433 0.6060677 2.447762 
1 1 1   -6   14   43 o   7.3295   0.9956   63.458   12.258   45.603   23.861   69.859   14.288   6.3824   1.7944   8.2767   0.8631 -1.894263 1.991228 
1 1 1   -6   14   44 o   4.4098   1.0967   15.201   10.996   30.852   21.490   9.6502   12.798   5.3337   1.7469   3.4860   1.3264 1.847722 2.193424 
1 1 1   -6   14   45 o   14.524   0.6241  214.008   16.103  222.764   31.143  210.813   18.812   14.636   1.0639   14.412   0.6527 0.2244539 1.248170 
1 1 1   -6   14   46 o   6.6607   1.0750   50.588   13.907   47.160   21.331   53.123   18.340   6.3969   1.6548   6.9245   1.3728 -0.5276480 2.150074 
1 1 1   -6   14   47 o   13.343   0.7206  192.699   18.357  167.947   29.536  208.277   23.433   12.507   1.1808   14.178   0.8263 -1.671302 1.441214 
1 1 1   -6   14   48 o   5.5543   1.3114   37.108   16.810   34.714   21.551   40.827   26.864   5.3757   1.7488   5.7328   1.9546 -0.3570147 2.622773 
1 1 1   -6   14   49 o   8.8669   1.0076   84.621   15.260  104.598   30.733   78.084   17.580   9.2156   1.7310   8.5183   1.0319 0.6972742 2.015255 
1 1 1   -6   14   50 o   9.0289   0.8571   92.214   15.210   97.199   20.209   85.703   23.099   9.4191   1.0728   8.6386   1.3370 0.7805014 1.714149 
1 1 1   -6   15    1 o   37.401   0.5437  1399.60   40.655  1455.65   58.034  1345.59   56.972   38.137   0.7609   36.666   0.7769 1.470730 1.087426 
1 1 1   -6   15    2 o   30.810   0.4977  950.131   30.638  1001.86   43.539  899.381   43.122   31.641   0.6880   29.978   0.7192 1.662970 0.9953029 
1 1 1   -6   15    3 f   30.448   0.4878  927.728   29.705  937.932   42.018  917.533   42.001   30.615   0.6862   30.280   0.6935 0.3349743 0.9756606 
1 1 1   -6   15    4 o   45.726   0.7249  2061.12   63.516  2207.52  108.020  1983.76   78.526   46.939   1.1506   44.514   0.8820 2.424683 1.449820 
1 1 1   -6   15    5 o   43.795   0.7069  1910.65   59.198  1955.32  100.119  1886.64   73.403   44.177   1.1331   43.413   0.8454 0.7646255 1.413772 
1 1 1   -6   15    6 o   15.646   0.4912  243.318   14.878  251.431   24.505  238.581   18.724   15.850   0.7730   15.442   0.6063 0.4076872 0.9824250 
1 1 1   -6   15    7 o   33.281   0.6003  1098.38   38.442  1146.53   64.404  1071.73   47.913   33.838   0.9516   32.724   0.7321 1.113590 1.200649 
1 1 1   -6   15    8 o   65.254   0.9473  4261.34  117.475  4294.36  200.549  4244.09  144.946   65.420   1.5328   65.088   1.1135 0.3319244 1.894511 
1 1 1   -6   15    9 o   65.966   0.9596  4382.14  119.776  4302.26  204.985  4423.56  147.593   65.479   1.5653   66.452   1.1105 -0.9731598 1.919194 
1 1 1   -6   15   10 o   64.636   0.9264  4138.48  114.148  4349.99  195.554  4029.16  140.583   65.852   1.4848   63.421   1.1083 2.431355 1.852845 
1 1 1   -6   15   11 o   33.759   0.4960  1141.58   33.454  1177.10   46.792  1104.44   47.848   34.297   0.6822   33.220   0.7202 1.076660 0.9919605 
1 1 1   -6   15   12 o   52.097   0.6538  2718.73   68.099  2783.95   95.970  2652.58   96.646   52.728   0.9100   51.466   0.9389 1.261318 1.307577 
1 1 1   -6   15   13 o   22.946   0.4304  526.835   19.747  543.307   28.050  510.652   27.803   23.302   0.6019   22.590   0.6154 0.7114391 0.8607985 
1 1 1   -6   15   14 o   30.021   0.5927  907.889   33.127  887.184   58.454  917.685   40.206   29.761   0.9821   30.282   0.6639 -0.5211163 1.185413 
1 1 1   -6   15   15 o   14.010   0.5208  191.020   13.590  211.308   24.665  182.177   16.285   14.527   0.8489   13.493   0.6034 1.034342 1.041528 
1 1 1   -6   15   16 o   20.130   0.5238  394.814   19.691  435.590   35.544  376.758   23.652   20.856   0.8521   19.403   0.6095 1.453030 1.047639 
1 1 1   -6   15   17 o   39.161   0.6712  1561.80   49.696  1618.40   61.641  1456.69   84.001   40.204   0.7666   38.117   1.1019 2.086929 1.342316 
1 1 1   -6   15   18 o   42.665   0.7013  1846.08   56.664  1894.89   70.208  1754.86   95.970   43.499   0.8070   41.830   1.1471 1.668869 1.402567 
1 1 1   -6   15   19 o   39.901   0.6689  1598.51   50.885  1605.43   63.140  1585.69   85.945   40.037   0.7885   39.764   1.0807 0.2734528 1.337783 
1 1 1   -6   15   20 o   55.424   0.6887  3079.11   76.335  3119.63  108.449  3039.32  107.466   55.786   0.9720   55.063   0.9759 0.7233162 1.377350 
1 1 1   -6   15   21 o   75.983   0.8893  5800.23  135.122  5948.10  191.611  5653.97  190.576   76.950   1.2450   75.016   1.2702 1.933601 1.778659 
1 1 1   -6   15   22 o   27.429   0.4794  754.031   26.288  738.495   37.528  768.999   36.836   27.151   0.6911   27.708   0.6647 -0.5569248 0.9588918 
1 1 1   -6   15   23 o   19.446   0.4616  379.178   17.935  366.348   25.651  391.452   25.087   19.123   0.6707   19.769   0.6345 -0.6462402 0.9232767 
1 1 1   -6   15   24 f   16.466   0.4683  272.335   15.383  254.335   21.982  289.609   21.534   15.930   0.6899   17.002   0.6333 -1.071795 0.9365083 
1 1 1   -6   15   25 f   17.957   0.4675  322.924   16.782  332.631   24.197  313.928   23.295   18.216   0.6642   17.697   0.6582 0.5191479 0.9350340 
1 1 1   -6   15   26 o   30.354   0.6430  937.154   36.356  957.550   44.290  895.018   63.658   30.896   0.7168   29.813   1.0676 1.082821 1.285914 
1 1 1   -6   15   27 o   36.714   0.6807  1355.01   46.926  1352.55   57.232  1360.06   81.971   36.702   0.7797   36.725   1.1160 -0.2328873E-01 1.361382 
1 1 1   -6   15   28 o   14.799   0.6298  217.601   17.265  213.495   20.718  226.932   31.231   14.587   0.7101   15.010   1.0403 -0.4233751 1.259588 
1 1 1   -6   15   29 o   18.397   0.5762  346.335   19.841  322.300   34.186  358.544   24.364   17.889   0.9555   18.905   0.6444 -1.015507 1.152475 
1 1 1   -6   15   30 o   19.464   0.5687  380.280   20.887  382.741   36.169  379.050   25.584   19.494   0.9277   19.434   0.6582 0.6007385E-01 1.137454 
1 1 1   -6   15   31 o   19.896   0.5802  401.803   21.791  386.522   37.256  409.750   26.866   19.587   0.9510   20.206   0.6648 -0.6182060 1.160364 
1 1 1   -6   15   32 o   43.788   0.7401  1944.25   61.266  1920.87  105.117  1956.28   75.396   43.508   1.2080   44.067   0.8555 -0.5589256 1.480238 
1 1 1   -6   15   33 o   17.351   0.5934  304.543   19.503  299.462   33.299  307.195   24.062   17.220   0.9669   17.483   0.6882 -0.2634354 1.186777 
1 1 1   -6   15   34 o   33.294   0.7594  1119.17   50.479  1037.07   69.371  1211.56   73.592   31.996   1.0841   34.592   1.0637 -2.595371 1.518775 
1 1 1   -6   15   35 o   11.648   0.8232  137.520   19.103  134.679   25.794  140.972   28.431   11.522   1.1193   11.775   1.2073 -0.2524176 1.646326 
1 1 1   -6   15   36 o   27.737   1.0772  780.328   59.754   0.0000   0.0000  780.328   59.754  ?   ?    27.737   1.0772      ?      ? 
1 1 1   -6   15   37 f   9.6405   1.4797   95.646   28.530   0.0000   0.0000   95.646   28.530  ?   ?    9.6405   1.4797      ?      ? 
1 1 1   -6   15   38 o   15.491   1.1705  244.939   36.264   0.0000   0.0000  244.939   36.264  ?   ?    15.491   1.1705      ?      ? 
1 1 1   -6   15   39 o   6.8929   1.1255   51.837   15.210   45.025   22.517   57.555   20.628   6.4431   1.7165   7.3427   1.4561 -0.8996315 2.250911 
1 1 1   -6   15   40 o   19.095   0.5997  366.095   21.972  381.141   36.991  357.892   27.313   19.362   0.9552   18.828   0.7253 0.5344582 1.199392 
1 1 1   -6   15   41 o   25.356   0.6062  676.033   26.693  606.415   51.488  701.620   31.215   24.326   1.0583   26.386   0.5915 -2.060381 1.212395 
1 1 1   -6   15   42 o   9.3648   0.8027   93.597   12.924   84.275   25.240   96.910   15.047   8.9582   1.4088   9.7714   0.7699 -0.8131866 1.605428 
1 1 1   -6   15   43 o   17.527   0.5859  309.405   18.267  322.447   35.307  304.638   21.346   17.698   0.9975   17.357   0.6149 0.3407364 1.171811 
1 1 1   -6   15   44 o   8.0029   0.9049   69.762   12.337   65.437   23.529   71.402   14.488   7.6593   1.5881   8.3465   0.8679 -0.6872625 1.809797 
1 1 1   -6   15   45 o   22.865   0.5666  515.677   23.455  583.498   44.874  490.184   27.512   23.754   0.9445   21.976   0.6260 1.778139 1.133127 
1 1 1   -6   15   46 o   10.674   0.7633  117.484   15.961  132.647   25.824  108.112   20.303   11.180   1.1549   10.168   0.9984 1.012415 1.526644 
1 1 1   -6   15   47 o   15.241   0.6697  247.178   19.649  231.587   31.796  256.811   24.993   14.736   1.0788   15.745   0.7937 -1.008388 1.339336 
1 1 1   -6   15   48 o   4.3496   1.1198   20.412   12.874   13.229   20.332   25.220   16.634   4.0274   1.6288   4.6718   1.5372 -0.6443110 2.239647 
1 1 1   -6   15   49 o   4.7075   1.2447   19.039   15.543   46.621   27.558   6.1725   18.822   5.8761   1.9798   3.5390   1.5091 2.337101 2.489396 
1 1 1   -6   15   50 o   4.9279   0.9809   26.741   13.223   55.599   18.146  -5.9297   19.308   6.8144   1.3788   3.0414   1.3957 3.773031 1.961887 
1 1 1   -6   16    1 o   40.273   0.6848  1610.64   52.358  1666.50   90.170  1582.22   64.310   40.787   1.1054   39.758   0.8088 1.028408 1.369657 
1 1 1   -6   16    2 o   42.141   0.7062  1780.11   56.356  1773.12   96.652  1783.71   69.369   42.068   1.1487   42.213   0.8216 -0.1450157 1.412344 
1 1 1   -6   16    3 o   26.449   0.5488  693.556   27.741  722.191   47.168  678.414   34.300   26.859   0.8781   26.038   0.6586 0.8204918 1.097641 
1 1 1   -6   16    4 o   57.274   0.8524  3239.10   93.312  3447.95  159.377  3130.17  115.102   58.643   1.3589   55.906   1.0294 2.736694 1.704784 
1 1 1   -6   16    5 o   50.202   0.7744  2500.64   74.337  2604.90  126.245  2445.31   91.973   50.983   1.2381   49.420   0.9305 1.563339 1.548787 
1 1 1   -6   16    6 o   79.540   1.1215  6342.90  169.204  6367.64  289.737  6330.09  208.441   79.613   1.8197   79.466   1.3115 0.1468735 2.243036 
1 1 1   -6   16    7 o   86.488   0.9926  7503.10  171.632  7600.77  240.670  7402.03  244.831   87.064   1.3821   85.911   1.4249 1.153107 1.985116 
1 1 1   -6   16    8 o   80.341   0.9283  6471.70  149.128  6494.00  208.970  6448.55  212.881   80.484   1.2982   80.197   1.3272 0.2867279 1.856577 
1 1 1   -6   16    9 o   56.926   0.7017  3250.10   79.773  3367.54  111.275  3125.93  114.423   57.988   0.9595   55.864   1.0241 2.124599 1.403355 
1 1 1   -6   16   10 o  100.045   1.1286 10053.20  225.787 10192.56  318.089  9911.68  320.547  100.749   1.5786   99.342   1.6134 1.407051 2.257205 
1 1 1   -6   16   11 o   47.596   0.6173  2270.66   58.701  2354.07   82.316  2184.35   83.734   48.488   0.8488   46.704   0.8964 1.783970 1.234535 
1 1 1   -6   16   12 o   32.531   0.4943  1061.01   32.098  1124.83   45.098  995.487   45.695   33.525   0.6726   31.537   0.7245 1.988413 0.9885544 
1 1 1   -6   16   13 o   39.102   0.6486  1491.94   48.158  1654.42   84.149  1412.82   58.725   40.637   1.0354   37.568   0.7816 3.069317 1.297261 
1 1 1   -6   16   14 o   14.283   0.5246  202.756   13.897  208.045   24.993  200.389   16.720   14.414   0.8670   14.151   0.5907 0.2624922 1.049126 
1 1 1   -6   16   15 o   6.0598   0.7967   39.898   8.3882   32.336   15.584   42.982   9.9531   5.5674   1.4007   6.5522   0.7595 -0.9847641 1.593408 
1 1 1   -6   16   16 o   50.382   0.9089  2547.58   91.517  2544.50  131.959  2550.44  127.030   50.349   1.3104   50.415   1.2598 -0.6591415E-01 1.817827 
1 1 1   -6   16   17 o   49.873   0.7738  2505.75   73.212  2531.17   90.480  2457.53  124.592   50.264   0.9001   49.483   1.2589 0.7807770 1.547591 
1 1 1   -6   16   18 o   28.835   0.5743  839.607   31.721  857.192   39.754  808.791   52.626   29.261   0.6793   28.408   0.9262 0.8523426 1.148651 
1 1 1   -6   16   19 o   38.245   0.6445  1453.86   47.316  1424.12   58.844  1508.25   79.589   37.708   0.7803   38.783   1.0261 -1.075378 1.289054 
1 1 1   -6   16   20 o   27.121   0.4712  736.036   25.546  754.435   36.843  719.000   35.452   27.447   0.6711   26.796   0.6615 0.6517906 0.9423698 
1 1 1   -6   16   21 o   19.364   0.4457  374.575   17.238  397.894   25.124  353.833   23.695   19.932   0.6302   18.796   0.6303 1.135977 0.8913408 
1 1 1   -6   16   22 o   40.204   0.5630  1620.48   45.268  1634.61   64.531  1606.79   63.519   40.377   0.7991   40.032   0.7933 0.3442574 1.126049 
1 1 1   -6   16   23 o   37.583   0.5453  1416.43   40.983  1417.06   58.443  1415.81   57.486   37.590   0.7774   37.575   0.7649 0.1488876E-01 1.090614 
1 1 1   -6   16   24 o   29.307   0.4922  861.611   28.833  846.562   41.275  875.955   40.296   29.055   0.7103   29.559   0.6816 -0.5033493 0.9844419 
1 1 1   -6   16   25 o   31.852   0.5084  1017.52   32.379  1032.36   46.315  1003.33   45.284   32.079   0.7219   31.626   0.7159 0.4534359 1.016708 
1 1 1   -6   16   26 o   32.213   0.6353  1030.53   38.558  1006.07   46.930  1081.33   67.638   31.660   0.7412   32.766   1.0321 -1.106066 1.270671 
1 1 1   -6   16   27 o   29.192   0.6390  867.987   34.669  888.237   42.170  825.756   60.898   29.754   0.7086   28.629   1.0636 1.124821 1.278025 
1 1 1   -6   16   28 o   32.467   0.6588  1066.05   39.979  1075.24   48.684  1047.03   70.061   32.721   0.7439   32.212   1.0875 0.5095329 1.317602 
1 1 1   -6   16   29 o   19.541   0.5666  380.074   21.267  397.535   35.776  370.532   26.446   19.871   0.9002   19.211   0.6883 0.6598358 1.133204 
1 1 1   -6   16   30 o   38.864   0.8027  1523.59   62.344  1457.58   86.243  1595.85   90.227   37.984   1.1353   39.745   1.1351 -1.760860 1.605380 
1 1 1   -6   16   31 o   15.267   0.7490  238.626   22.454  254.168   29.697  217.880   34.309   15.873   0.9354   14.660   1.1701 1.212727 1.498070 
1 1 1   -6   16   32 o   17.701   0.7040  315.552   24.819  306.077   33.393  327.245   37.097   17.411   0.9589   17.990   1.0310 -0.5786362 1.408061 
1 1 1   -6   16   33 o   6.6521   1.5796   47.219   20.701   47.219   20.701   0.0000   0.0000   6.6521   1.5796  ?   ?       ?      ? 
1 1 1   -6   16   34 o   5.4468   1.6859   30.663   20.247   30.663   20.247   0.0000   0.0000   5.4468   1.6859  ?   ?       ?      ? 
1 1 1   -6   16   35 o   10.103   1.3902  104.426   28.090   0.0000   0.0000  104.426   28.090  ?   ?    10.103   1.3902      ?      ? 
1 1 1   -6   16   36 o   14.132   0.6128  200.721   17.320   0.0000   0.0000  200.721   17.320  ?   ?    14.132   0.6128      ?      ? 
1 1 1   -6   16   37 o   33.103   0.6282  1102.00   41.590   0.0000   0.0000  1102.00   41.590  ?   ?    33.103   0.6282      ?      ? 
1 1 1   -6   16   38 o   21.402   0.5898  453.421   24.096  495.280   41.467  432.081   29.608   22.102   0.9381   20.703   0.7151 1.398611 1.179551 
1 1 1   -6   16   39 o   11.394   0.7142  132.661   15.266  130.580   26.543  133.690   18.662   11.291   1.1754   11.496   0.8117 -0.2051334 1.428396 
1 1 1   -6   16   40 o   14.025   0.6458  196.990   17.175  209.648   29.797  190.693   21.017   14.322   1.0402   13.727   0.7655 0.5947742 1.291559 
1 1 1   -6   16   41 o   10.178   0.7185  100.689   13.198  119.200   25.626   94.006   15.398   10.734   1.1937   9.6213   0.8002 1.112770 1.437076 
1 1 1   -6   16   42 o   9.4745   0.7323   89.882   12.725   98.816   23.652   86.243   15.096   9.7465   1.2134   9.2025   0.8202 0.5439816 1.464596 
1 1 1   -6   16   43 o   6.5773   1.0013   51.463   11.664   36.197   22.551   57.039   13.629   5.7009   1.7817   7.4538   0.9142 -1.752875 2.002574 
1 1 1   -6   16   44 o   8.5728   0.8718   80.094   12.642   74.523   24.215   82.181   14.822   8.1895   1.5348   8.9561   0.8275 -0.7665606 1.743648 
1 1 1   -6   16   45 o   7.6141   0.8075   55.393   11.513   78.836   21.388   45.830   13.661   8.6046   1.2428   6.6237   1.0312 1.980945 1.614939 
1 1 1   -6   16   46 o   10.207   0.7472  113.457   13.281  103.547   25.405  117.184   15.579   9.7406   1.3041   10.674   0.7298 -0.9329166 1.494401 
1 1 1   -6   16   47 o   11.156   0.8016  141.004   16.689  106.325   26.522  163.739   21.474   9.7884   1.3547   12.524   0.8573 -2.735456 1.603228 
1 1 1   -6   16   48 o   7.2072   1.1560   62.739   15.141   63.089   28.907   62.607   17.774   6.8685   1.9896   7.5459   1.1777 -0.6773715 2.312012 
1 1 1   -6   16   49 o   8.9497   1.0869   94.229   18.476  106.346   30.343   87.088   23.293   9.1917   1.7136   8.7078   1.3375 0.4839554 2.173755 
1 1 1   -6   17    1 o   29.059   0.6804  845.037   39.546   0.0000   0.0000  845.037   39.546  ?   ?    29.059   0.6804      ?      ? 
1 1 1   -6   17    2 o   43.503   0.5993  1894.61   52.103  1990.67   74.127  1800.81   73.249   44.593   0.8311   42.412   0.8635 2.181534 1.198547 
1 1 1   -6   17    3 o   15.325   0.4322  234.808   13.181  267.704   19.015  204.386   18.286   16.357   0.5812   14.292   0.6398 2.065559 0.8643645 
1 1 1   -6   17    4 o   49.011   0.6441  2407.54   63.071  2519.23   88.793  2293.80   89.605   50.161   0.8851   47.861   0.9361 2.300400 1.288270 
1 1 1   -6   17    5 o   48.126   0.6206  2321.07   59.679  2387.95   83.456  2251.07   85.375   48.838   0.8544   47.415   0.9003 1.423409 1.241201 
1 1 1   -6   17    6 o   20.280   0.4277  414.689   17.203  444.782   23.446  379.598   25.319   21.084   0.5560   19.476   0.6500 1.607992 0.8553460 
1 1 1   -6   17    7 o   34.161   0.5107  1170.65   34.768  1203.33   47.602  1133.27   50.903   34.675   0.6864   33.648   0.7564 1.027580 1.021416 
1 1 1   -6   17    8 o   18.882   0.4211  357.561   15.756  362.957   20.997  350.607   23.837   19.046   0.5512   18.718   0.6367 0.3284874 0.8421726 
1 1 1   -6   17    9 o   28.317   0.4699  807.128   26.443  859.268   36.219  747.616   38.695   29.303   0.6180   27.331   0.7079 1.972889 0.9397190 
1 1 1   -6   17   10 o   42.347   0.5703  1798.42   48.214  1872.77   67.164  1719.36   69.255   43.253   0.7764   41.440   0.8356 1.812824 1.140630 
1 1 1   -6   17   11 f   67.669   0.8031  4591.38  108.648  4702.27  152.779  4477.92  154.539   68.499   1.1152   66.840   1.1560 1.659431 1.606267 
1 1 1   -6   17   12 o   42.937   0.5775  1846.19   49.585  1864.14   69.682  1827.79   70.576   43.149   0.8075   42.725   0.8259 0.4239769 1.155045 
1 1 1   -6   17   13 o   46.734   0.7372  2155.91   65.136  2289.66  113.804  2090.75   79.433   47.780   1.1909   45.689   0.8693 2.090958 1.474432 
1 1 1   -6   17   14 o   55.202   0.8409  3041.34   87.256  3101.36  152.747  3012.26  106.308   55.576   1.3742   54.828   0.9695 0.7477646 1.681775 
1 1 1   -6   17   15 o   15.927   0.5401  255.049   15.782  251.395   28.657  256.639   18.907   15.841   0.9045   16.014   0.5903 -0.1728859 1.080130 
1 1 1   -6   17   16 o   12.022   0.6151  143.570   14.575  151.878   22.902  137.914   18.895   12.311   0.9302   11.734   0.8051 0.5764236 1.230209 
1 1 1   -6   17   17 o   21.989   0.5159  481.532   22.028  473.435   27.870  495.010   35.956   21.747   0.6408   22.230   0.8087 -0.4830418 1.031807 
1 1 1   -6   17   18 o   22.396   0.5310  507.312   22.926  521.926   29.041  483.141   37.349   22.833   0.6359   21.958   0.8505 0.8745136 1.061932 
1 1 1   -6   17   19 o   35.841   0.5262  1286.58   37.710  1316.58   53.970  1257.96   52.711   36.249   0.7444   35.433   0.7438 0.8161888 1.052353 
1 1 1   -6   17   20 o   27.857   0.4743  777.280   26.411  780.094   37.953  774.638   36.778   27.905   0.6800   27.808   0.6613 0.9636307E-01 0.9485453 
1 1 1   -6   17   21 o   29.452   0.4897  869.632   28.829  855.083   41.279  883.487   40.280   29.210   0.7066   29.694   0.6783 -0.4836941 0.9794307 
1 1 1   -6   17   22 o   18.811   0.4512  354.134   16.963  365.178   24.568  344.071   23.450   19.090   0.6435   18.531   0.6327 0.5592747 0.9024457 
1 1 1   -6   17   23 o   45.049   0.6028  2038.58   54.289  1996.03   77.339  2079.91   76.226   44.582   0.8674   45.516   0.8374 -0.9336128 1.205617 
1 1 1   -6   17   24 o   31.019   0.5066  967.175   31.367  909.725   44.792  1022.46   43.941   30.110   0.7438   31.929   0.6881 -1.819111 1.013280 
1 1 1   -6   17   25 o   40.122   0.5705  1616.68   45.775  1629.18   65.266  1604.58   64.218   40.274   0.8103   39.970   0.8033 0.3037148 1.140992 
1 1 1   -6   17   26 o   12.014   0.5233  145.040   12.555  136.591   17.819  153.368   17.691   11.665   0.7638   12.363   0.7155 -0.6985693 1.046577 
1 1 1   -6   17   27 o   22.620   0.6728  513.081   30.368  482.898   41.302  548.602   44.805   21.900   0.9430   23.340   0.9598 -1.439535 1.345536 
1 1 1   -6   17   28 o   27.106   0.6986  739.160   37.809  715.195   51.689  766.739   55.449   26.638   0.9702   27.573   1.0055 -0.9351959 1.397242 
1 1 1   -6   17   29 o   35.202   0.7694  1251.91   54.074  1272.00   74.630  1229.70   78.459   35.511   1.0508   34.894   1.1243 0.6171684 1.538880 
1 1 1   -6   17   30 f   21.708   0.6872  475.082   29.732  468.911   40.291  482.459   44.056   21.561   0.9343   21.855   1.0079 -0.2938633 1.374375 
1 1 1   -6   17   31 o   9.1556   0.9834   89.541   16.901  102.635   22.359   72.086   25.814   10.067   1.1105   8.2444   1.6233 1.822285 1.966847 
1 1 1   -6   17   32 o   16.066   0.7209  257.601   22.958  215.063   30.709  311.498   34.567   14.577   1.0534   17.556   0.9845 -2.979664 1.441776 
1 1 1   -6   17   33 o   27.416   0.5758  759.286   27.655  753.122   54.183  761.458   32.160   27.291   0.9927   27.541   0.5838 -0.2501659 1.151644 
1 1 1   -6   17   34 o   6.0578   0.9569   46.027   10.583   19.471   21.199   54.843   12.214   4.7397   1.7255   7.3759   0.8280 -2.636181 1.913822 
1 1 1   -6   17   35 f   12.499   0.6400  157.064   15.998   0.0000   0.0000  157.064   15.998  ?   ?    12.499   0.6400      ?      ? 
1 1 1   -6   17   36 o   21.766   0.5788  475.941   25.198   0.0000   0.0000  475.941   25.198  ?   ?    21.766   0.5788      ?      ? 
1 1 1   -6   17   37 o   21.401   0.5847  460.439   25.024   0.0000   0.0000  460.439   25.024  ?   ?    21.401   0.5847      ?      ? 
1 1 1   -6   17   38 o   11.428   0.7090  131.506   15.278  136.796   26.668  128.922   18.640   11.566   1.1528   11.289   0.8256 0.2768221 1.417955 
1 1 1   -6   17   39 o   6.2923   1.0657   43.603   12.665   39.232   22.347   45.671   15.372   6.0154   1.7513   6.5693   1.2148 -0.5539088 2.131357 
1 1 1   -6   17   40 f   14.328   0.6344  198.409   17.459  248.310   30.235  173.449   21.384   15.588   0.9698   13.068   0.8181 2.519440 1.268838 
1 1 1   -6   17   41 o   27.297   0.5802  749.267   28.262  778.057   54.323  738.582   33.094   27.548   0.9860   27.046   0.6118 0.5020924 1.160386 
1 1 1   -6   17   42 o   7.6865   0.8351   53.451   11.734   84.041   23.094   42.805   13.624   8.9406   1.2915   6.4324   1.0590 2.508167 1.670184 
1 1 1   -6   17   43 o   3.5242   0.9996   8.0229   10.499  -3.7412   20.293   12.322   12.268   3.3998   1.5059   3.6487   1.3150 -0.2489715 1.999269 
1 1 1   -6   17   44 o   13.065   0.6522  179.396   14.988  169.743   28.683  183.022   17.579   12.714   1.1280   13.416   0.6552 -0.7017260 1.304469 
1 1 1   -6   17   45 o   12.514   0.6476  160.775   14.390  167.561   27.809  158.294   16.817   12.582   1.1051   12.446   0.6756 0.1355267 1.295274 
1 1 1   -6   17   46 o   8.9353   0.7499   79.169   12.086   99.255   23.669   72.085   14.056   9.5494   1.2393   8.3211   0.8446 1.228251 1.499718 
1 1 1   -6   17   47 o   5.3151   1.0641   34.520   12.756   18.201   19.424   46.896   16.914   4.2551   1.6305   6.3751   1.3676 -2.119923 2.128104 
1 1 1   -6   17   48 o   3.1364   1.0281  -7.7894   13.180  -1.8601   26.226  -9.7927   15.244   3.6763   1.6635   2.5965   1.2085 1.079809 2.056131 
1 1 1   -6   17   49 o   5.7588   1.4692   41.024   16.976   41.024   16.976   0.0000   0.0000   5.7588   1.4692  ?   ?       ?      ? 
1 1 1   -6   18    1 o   6.2599   0.7288   38.763   8.0282   42.706   15.287   37.262   9.4340   6.4188   1.2356   6.1010   0.7731 0.3178029 1.457551 
1 1 1   -6   18    2 f   30.018   0.5978  877.855   33.528  969.938   60.482  837.004   40.284   31.118   0.9718   28.919   0.6965 2.199362 1.195632 
1 1 1   -6   18    3 o   59.009   0.8994  3470.69   99.736  3553.73  174.865  3430.66  121.423   59.501   1.4694   58.517   1.0375 0.9840622 1.798795 
1 1 1   -6   18    4 o   46.345   0.7510  2125.91   65.893  2232.65  114.518  2073.07   80.566   47.190   1.2134   45.500   0.8853 1.690327 1.502034 
1 1 1   -6   18    5 o   23.845   0.5370  556.690   24.616  613.507   41.789  526.500   30.461   24.754   0.8441   22.937   0.6640 1.816917 1.073981 
1 1 1   -6   18    6 o   27.795   0.5698  774.384   30.515  769.755   50.358  777.070   38.359   27.725   0.9082   27.865   0.6883 -0.1398525 1.139547 
1 1 1   -6   18    7 o   27.127   0.4646  739.580   25.053  770.631   34.062  702.984   36.978   27.751   0.6137   26.503   0.6976 1.248512 0.9291479 
1 1 1   -6   18    8 o   29.671   0.4808  885.584   28.355  932.234   38.681  831.404   41.687   30.522   0.6337   28.821   0.7232 1.700914 0.9615390 
1 1 1   -6   18    9 o   41.357   0.5724  1718.72   47.167  1821.98   65.347  1606.41   68.150   42.661   0.7659   40.053   0.8508 2.608337 1.144706 
1 1 1   -6   18   10 o   29.177   0.4740  853.055   27.607  869.389   38.074  834.946   40.088   29.473   0.6459   28.881   0.6940 0.5916138 0.9480840 
1 1 1   -6   18   11 o   72.728   0.8642  5311.56  125.567  5551.84  176.698  5066.43  178.472   74.398   1.1875   71.058   1.2558 3.339523 1.728370 
1 1 1   -6   18   12 o   46.948   0.7475  2185.70   66.386  2282.42  115.410  2137.87   81.157   47.698   1.2098   46.198   0.8784 1.500206 1.495035 
1 1 1   -6   18   13 o   68.181   0.9886  4634.53  127.162  4774.69  221.505  4565.63  155.303   68.895   1.6076   67.467   1.1510 1.428131 1.977101 
1 1 1   -6   18   14 o   16.848   0.5182  276.969   16.390  305.109   29.277  264.124   19.780   17.452   0.8388   16.244   0.6088 1.207727 1.036435 
1 1 1   -6   18   15 o   43.631   0.8251  1906.50   71.881  2067.26  104.020  1759.57   99.444   45.391   1.1458   41.871   1.1875 3.519196 1.650177 
1 1 1   -6   18   16 o   37.848   0.6472  1433.26   46.764  1427.63   57.996  1443.73   79.065   37.754   0.7681   37.941   1.0419 -0.1870461 1.294443 
1 1 1   -6   18   17 o   60.394   0.9026  3692.19  103.055  3746.28  127.068  3588.24  176.159   61.099   1.0399   59.689   1.4756 1.409458 1.805217 
1 1 1   -6   18   18 o   41.705   0.6956  1760.68   55.130  1795.01   68.436  1697.23   93.044   42.314   0.8087   41.096   1.1320 1.218128 1.391194 
1 1 1   -6   18   19 o   5.2781   0.7232   27.603   7.4168   36.924   11.558   21.076   9.6706   6.0653   0.9528   4.4909   1.0881 1.574376 1.446310 
1 1 1   -6   18   20 o   26.521   0.4705  704.876   24.938  701.701   35.960  707.817   34.614   26.462   0.6795   26.579   0.6511 -0.1173286 0.9410942 
1 1 1   -6   18   21 o   22.315   0.4607  500.448   20.501  462.598   29.270  536.899   28.724   21.482   0.6813   23.148   0.6204 -1.665743 0.9214402 
1 1 1   -6   18   22 o   14.679   0.4630  215.891   13.589  220.895   19.524  211.190   18.927   14.844   0.6577   14.514   0.6520 0.3294115 0.9260645 
1 1 1   -6   18   23 o   9.5526   0.7816   96.026   12.994  100.741   15.254   83.552   24.811   10.018   0.7613   9.0867   1.3652 0.9316864 1.563131 
1 1 1   -6   18   24 f   19.642   0.6559  385.879   25.688  360.688   34.700  416.424   38.210   18.938   0.9161   20.346   0.9390 -1.407825 1.311872 
1 1 1   -6   18   25 o   41.639   0.8226  1747.01   68.455  1671.58   94.765  1829.32   98.994   40.700   1.1642   42.578   1.1625 -1.877697 1.645224 
1 1 1   -6   18   26 o   52.137   0.9526  2754.72   99.291  2654.90  138.391  2860.61  142.536   51.161   1.3525   53.112   1.3418 -1.951004 1.905197 
1 1 1   -6   18   27 o   16.086   0.6901  257.248   21.924  205.919   29.338  322.162   32.993   14.287   1.0267   17.885   0.9223 -3.598317 1.380193 
1 1 1   -6   18   28 f   25.055   0.6899  632.518   34.465  632.829   46.972  632.156   50.727   25.069   0.9368   25.041   1.0129 0.2791023E-01 1.379704 
1 1 1   -6   18   29 o   26.780   0.7015  723.282   37.494  711.120   51.184  737.366   55.079   26.545   0.9641   27.015   1.0194 -0.4708366 1.403100 
1 1 1   -6   18   30 o   33.161   0.6518  1128.34   40.589  1052.23   69.489  1167.76   50.006   32.245   1.0775   34.078   0.7337 -1.832691 1.303595 
1 1 1   -6   18   31 o   35.423   0.6666  1280.64   44.556  1224.80   76.091  1309.77   54.965   34.770   1.0942   36.076   0.7618 -1.306301 1.333266 
1 1 1   -6   18   32 o   22.251   0.5911  508.026   24.679  472.112   42.287  526.577   30.391   21.612   0.9783   22.890   0.6638 -1.278589 1.182280 
1 1 1   -6   18   33 o   29.379   0.5988  890.171   30.569  829.807   59.644  911.676   35.600   28.625   1.0418   30.133   0.5907 -1.507290 1.197637 
1 1 1   -6   18   34 o   6.0537   0.9805   36.043   10.499   45.739   20.782   32.720   12.166   6.5297   1.6031   5.5777   1.1293 0.9520321 1.960964 
1 1 1   -6   18   35 o   17.688   0.5795  314.280   20.500   0.0000   0.0000  314.280   20.500  ?   ?    17.688   0.5795      ?      ? 
1 1 1   -6   18   36 o   4.8416   1.2379   24.898   12.034   0.0000   0.0000   24.898   12.034  ?   ?    4.8416   1.2379      ?      ? 
1 1 1   -6   18   37 o   7.9265   0.8547   61.021   12.805   74.649   22.954   54.864   15.428   8.5128   1.3482   7.3402   1.0509 1.172617 1.709417 
1 1 1   -6   18   38 o   27.848   0.6263  788.075   32.952  782.505   56.659  790.922   40.507   27.707   1.0225   27.988   0.7236 -0.2812710 1.252639 
1 1 1   -6   18   39 o   5.9393   1.0810   39.098   12.381   34.715   22.202   41.076   14.916   5.6780   1.7668   6.2006   1.2460 -0.5226722 2.161978 
1 1 1   -6   18   40 o   19.333   0.5839  382.925   19.891  374.275   38.413  386.095   23.251   19.104   1.0054   19.562   0.5943 -0.4585381 1.167884 
1 1 1   -6   18   41 o   5.9777   1.0238   40.923   11.443   31.257   22.238   44.404   13.345   5.3907   1.7776   6.5647   1.0164 -1.174039 2.047675 
1 1 1   -6   18   42 o   6.3798   0.9966   44.073   11.346   43.916   22.072   44.130   13.227   6.2254   1.7170   6.5343   1.0122 -0.3088779 1.993150 
1 1 1   -6   18   43 o   3.2212   0.9794   0.9855   10.089   5.0419   19.850  -0.4275   11.715   3.7267   1.5676   2.7156   1.1747 1.011075 1.958850 
1 1 1   -6   18   44 o   5.8378   1.0391   34.544   11.087   49.875   21.546   29.022   12.930   6.5625   1.6448   5.1131   1.2701 1.449427 2.078150 
1 1 1   -6   18   45 o   4.9287   1.0251   29.580   10.750   17.592   20.901   33.892   12.536   4.3324   1.6830   5.5250   1.1708 -1.192621 2.050158 
1 1 1   -6   18   46 o   5.1742   1.0713   29.490   10.810   36.426   20.961   26.976   12.618   5.4827   1.7184   4.8658   1.2796 0.6169600 2.142507 
1 1 1   -6   18   47 o   3.2839   1.0561  -3.2808   13.530  -2.2987   26.223  -3.6371   15.795   3.6797   1.6644   2.8881   1.3003 0.7915914 2.112104 
1 1 1   -6   18   48 o   3.9090   1.1572   8.7760   13.520   25.364   26.605   3.0003   15.699   4.6750   1.8728   3.1431   1.3597 1.531935 2.314324 
1 1 1   -6   19    1 o   13.509   0.4517  180.335   12.104  216.706   18.195  151.469   16.210   14.716   0.6182   12.302   0.6588 2.413396 0.9034631 
1 1 1   -6   19    2 o   33.256   0.5148  1106.13   34.205  1180.58   49.083  1035.84   47.693   34.343   0.7146   32.168   0.7413 2.175205 1.029654 
1 1 1   -6   19    3 o   11.967   0.5884  152.470   12.637  121.733   22.412  166.798   15.302   11.023   1.0166   12.911   0.5926 -1.888157 1.176745 
1 1 1   -6   19    4 o   12.353   0.4954  146.683   11.821  175.901   20.088  131.208   14.620   13.255   0.7577   11.450   0.6384 1.805355 0.9908138 
1 1 1   -6   19    5 o   43.524   0.7129  1876.15   59.136  1970.01  101.333  1827.68   72.822   44.327   1.1430   42.721   0.8523 1.606701 1.425799 
1 1 1   -6   19    6 o   91.142   1.2672  8315.65  219.368  8509.72  376.251  8215.70  270.009   91.852   2.0481   90.433   1.4929 1.418869 2.534469 
1 1 1   -6   19    7 o   40.835   0.8254  1669.89   67.414   0.0000   0.0000  1669.89   67.414  ?   ?    40.835   0.8254      ?      ? 
1 1 1   -6   19    8 o   29.890   0.7006  894.338   41.883   0.0000   0.0000  894.338   41.883  ?   ?    29.890   0.7006      ?      ? 
1 1 1   -6   19    9 o   63.648   1.1169  4062.21  142.177   0.0000   0.0000  4062.21  142.177  ?   ?    63.648   1.1169      ?      ? 
1 1 1   -6   19   10 o   54.251   0.9754  2949.59  105.839   0.0000   0.0000  2949.59  105.839  ?   ?    54.251   0.9754      ?      ? 
1 1 1   -6   19   11 o   25.860   0.5834  680.765   28.315  637.481   48.628  702.969   34.828   25.220   0.9641   26.500   0.6571 -1.279623 1.166737 
1 1 1   -6   19   12 o   26.077   0.5831  687.908   28.430  662.097   49.556  700.570   34.711   25.701   0.9641   26.454   0.6561 -0.7528915 1.166146 
1 1 1   -6   19   13 o   38.548   0.6706  1475.84   48.609  1529.09   85.373  1450.29   59.129   39.044   1.0933   38.053   0.7769 0.9903831 1.341243 
1 1 1   -6   19   14 o   25.233   0.5762  639.688   26.939  633.052   48.111  642.719   32.515   25.129   0.9573   25.338   0.6416 -0.2086124 1.152423 
1 1 1   -6   19   15 o   10.166   0.5294  103.087   10.631  100.786   13.909  106.322   16.489   10.031   0.6933   10.300   0.8004 -0.2691202 1.058886 
1 1 1   -6   19   16 o   15.144   0.5183  231.881   15.146  238.030   19.199  221.745   24.648   15.417   0.6227   14.872   0.8287 0.5451975 1.036543 
1 1 1   -6   19   17 o   34.134   0.6093  1159.43   39.925  1136.63   49.669  1201.05   67.115   33.677   0.7374   34.591   0.9701 -0.9135437 1.218584 
1 1 1   -6   19   18 o   28.232   0.4785  798.253   27.009  813.403   38.823  784.043   37.600   28.491   0.6813   27.973   0.6721 0.5181503 0.9570094 
1 1 1   -6   19   19 o   11.358   0.6230  134.627   13.040  144.128   15.970  115.623   22.586   11.992   0.6659   10.724   1.0531 1.268670 1.245958 
1 1 1   -6   19   20 o   27.936   0.6860  785.767   38.205  801.949   52.300  767.254   55.942   28.251   0.9256   27.621   1.0127 0.6307869 1.371976 
1 1 1   -6   19   21 o   31.487   0.7168  999.743   44.986  1027.09   61.638  968.570   65.806   31.958   0.9643   31.016   1.0608 0.9420490 1.433633 
1 1 1   -6   19   22 o   28.702   0.6935  828.610   39.714  822.528   54.207  835.658   58.352   28.595   0.9478   28.810   1.0127 -0.2152519 1.387072 
1 1 1   -6   19   23 f   20.311   0.6630  414.373   26.814  409.124   36.147  420.797   39.986   20.173   0.8959   20.449   0.9777 -0.2754784 1.326100 
1 1 1   -6   19   24 o   30.811   0.7129  952.605   43.854  886.875   60.059  1027.67   64.184   29.675   1.0119   31.946   1.0046 -2.270510 1.425896 
1 1 1   -6   19   25 o   19.834   0.5760  408.876   21.288  356.628   36.280  436.311   26.289   18.814   0.9642   20.855   0.6303 -2.040459 1.151912 
1 1 1   -6   19   26 o   9.7133   0.6822   93.361   12.597  100.518   21.813   89.781   15.430   9.9771   1.0932   9.4495   0.8164 0.5276270 1.364381 
1 1 1   -6   19   27 o   11.368   0.5894  123.559   11.894  144.003   23.706  116.682   13.749   11.953   0.9917   10.784   0.6375 1.168455 1.178890 
1 1 1   -6   19   28 o   29.594   0.6153  879.111   35.041  894.752   58.312  870.270   43.840   29.770   0.9794   29.419   0.7451 0.3510723 1.230604 
1 1 1   -6   19   29 f   9.3669   0.7398   88.792   13.457   88.500   21.785   88.972   17.112   9.3418   1.1660   9.3921   0.9110 -0.5036449E-01 1.479662 
1 1 1   -6   19   30 f   19.452   0.7083  383.603   27.362  392.282   36.832  372.914   40.875   19.712   0.9342   19.192   1.0649 0.5199242 1.416599 
1 1 1   -6   19   31 o   44.365   0.7390  1986.51   62.189  2011.41  106.620  1973.68   76.562   44.491   1.1982   44.240   0.8653 0.2506218 1.478010 
1 1 1   -6   19   32 o   18.754   0.6474  353.666   24.229  385.685   35.540  325.864   33.117   19.545   0.9092   17.963   0.9218 1.581963 1.294760 
1 1 1   -6   19   33 o   17.096   0.5463  283.160   16.760  320.409   32.602  269.781   19.539   17.804   0.9156   16.388   0.5962 1.416807 1.092546 
1 1 1   -6   19   34 o   7.1216   0.8731   51.236   12.436   0.0000   0.0000   51.236   12.436  ?   ?    7.1216   0.8731      ?      ? 
1 1 1   -6   19   35 o   23.662   0.5834  562.812   27.610   0.0000   0.0000  562.812   27.610  ?   ?    23.662   0.5834      ?      ? 
1 1 1   -6   19   36 o   5.8457   1.1090   35.948   12.491   0.0000   0.0000   35.948   12.491  ?   ?    5.8457   1.1090      ?      ? 
1 1 1   -6   19   37 o   32.046   0.6568  1058.42   39.574  995.922   67.694  1090.87   48.778   31.228   1.0839   32.865   0.7421 -1.637035 1.313579 
1 1 1   -6   19   38 o   3.3436   0.9972   2.8698   11.037  -6.3959   20.231   6.7957   13.169   3.3419   1.4906   3.3454   1.3249 -0.3541708E-02 1.994326 
1 1 1   -6   19   39 o   22.459   0.5962  504.403   25.580  543.240   43.802  484.302   31.512   23.052   0.9501   21.867   0.7205 1.184801 1.192397 
1 1 1   -6   19   40 o   8.7300   0.8707   84.721   12.535   71.587   24.237   89.518   14.647   8.0783   1.5566   9.3818   0.7806 -1.303549 1.741313 
1 1 1   -6   19   41 o   20.776   0.5860  447.599   21.424  427.109   41.158  455.213   25.091   20.336   1.0120   21.217   0.5913 -0.8815536 1.172039 
1 1 1   -6   19   42 o   4.5657   1.0271   23.574   10.814   8.7142   20.912   28.999   12.635   3.9840   1.6365   5.1473   1.2416 -1.163290 2.054184 
1 1 1   -6   19   43 o   8.0216   0.8118   63.245   11.904   79.858   22.836   57.046   13.949   8.6261   1.3237   7.4171   0.9403 1.208994 1.623674 
1 1 1   -6   19   44 o   8.7953   0.7633   78.660   12.092   90.402   23.320   74.342   14.141   9.1229   1.2781   8.4678   0.8350 0.6550579 1.526689 
1 1 1   -6   19   45 o   7.7011   0.8762   63.321   11.727   70.236   22.559   60.761   13.727   7.7878   1.5028   7.6144   0.9014 0.1733603 1.752415 
1 1 1   -6   19   46 o   8.5745   0.9300   90.446   12.512   68.171   24.789   98.061   14.494   7.4329   1.7039   9.7162   0.7458 -2.283240 1.859999 
1 1 1   -6   19   47 o   4.4526   1.1649   18.653   10.931   33.443   26.956   15.742   11.958   5.1249   1.9310   3.7803   1.3036 1.344608 2.329860 
1 1 1   -6   20    1 o   9.2041   0.4936   83.527   9.0101   95.003   13.890   75.190   11.839   9.7415   0.7129   8.6668   0.6830 1.074741 0.9872962 
1 1 1   -6   20    2 o   41.020   0.5797  1684.29   47.534  1757.62   67.982  1614.14   66.490   41.894   0.8114   40.146   0.8281 1.747551 1.159335 
1 1 1   -6   20    3 o   46.933   0.6187  2206.31   58.057  2288.34   82.534  2125.96   81.684   47.797   0.8634   46.068   0.8866 1.729042 1.237492 
1 1 1   -6   20    4 o   14.606   0.4303  213.645   12.545  231.200   17.856  196.533   17.629   15.199   0.5874   14.013   0.6290 1.186542 0.8606250 
1 1 1   -6   20    5 o   34.060   0.5164  1162.92   35.136  1206.18   49.142  1117.67   50.256   34.711   0.7079   33.410   0.7521 1.300304 1.032842 
1 1 1   -6   20    6 o   33.422   0.6085  1095.67   39.169  1203.71   66.155  1037.35   48.604   34.658   0.9544   32.187   0.7550 2.471375 1.216944 
1 1 1   -6   20    7 o   9.4575   0.6738   88.241   12.640  104.947   19.233   75.538   16.771   10.234   0.9397   8.6815   0.9659 1.551964 1.347610 
1 1 1   -6   20    8 o   25.079   0.6342  631.244   31.741  677.238   44.794  584.865   44.982   26.000   0.8614   24.158   0.9310 1.841869 1.268399 
1 1 1   -6   20    9 o   32.950   0.9955  1088.43   65.606   0.0000   0.0000  1088.43   65.606  ?   ?    32.950   0.9955      ?      ? 
1 1 1   -6   20   10 o   10.756   0.6706  115.830   14.425   0.0000   0.0000  115.830   14.425  ?   ?    10.756   0.6706      ?      ? 
1 1 1   -6   20   11 o   26.315   0.6703  693.307   35.275   0.0000   0.0000  693.307   35.275  ?   ?    26.315   0.6703      ?      ? 
1 1 1   -6   20   12 o   10.439   0.5598  109.175   11.210  109.182   18.717  109.171   13.998   10.436   0.8967   10.441   0.6703 -0.5027771E-02 1.119547 
1 1 1   -6   20   13 o   39.541   0.6834  1545.64   50.854  1635.98   89.606  1502.71   61.764   40.360   1.1101   38.722   0.7975 1.638271 1.366890 
1 1 1   -6   20   14 o   8.2206   0.7055   67.709   11.599   0.0000   0.0000   67.709   11.599  ?   ?    8.2206   0.7055      ?      ? 
1 1 1   -6   20   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   20   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   20   18 o   15.632   0.6846  243.551   21.299  266.649   32.106  225.396   28.464   16.287   0.9856   14.977   0.9503 1.309967 1.369130 
1 1 1   -6   20   19 o   5.1748   1.1243   28.310   13.401   10.160   23.458   37.102   16.327   4.4098   1.7614   5.9398   1.3977 -1.529986 2.248560 
1 1 1   -6   20   20 o   5.0320   1.0341   5.2314   15.589   58.761   23.758 -35.2392   20.658   7.4612   1.6371   2.6029   1.2637 4.858263 2.068111 
1 1 1   -6   20   21 o   10.389   0.6072  109.139   11.957  106.359   20.346  110.605   14.777   10.279   0.9897   10.499   0.7037 -0.2202311 1.214373 
1 1 1   -6   20   22 f   18.643   0.5476  355.662   19.229  328.186   32.648  370.257   23.795   18.067   0.9035   19.218   0.6191 -1.150427 1.095249 
1 1 1   -6   20   23 o   19.878   0.5684  412.621   20.962  352.599   35.794  443.951   25.860   18.715   0.9563   21.041   0.6145 -2.326271 1.136729 
1 1 1   -6   20   24 o   22.395   0.5475  524.640   21.139  463.015   41.142  546.745   24.641   21.435   0.9597   23.355   0.5275 -1.920015 1.095097 
1 1 1   -6   20   25 o   35.463   0.6287  1298.00   38.667  1199.37   75.511  1333.05   45.017   34.470   1.0953   36.456   0.6174 -1.986649 1.257353 
1 1 1   -6   20   26 o   30.257   0.5860  939.980   30.913  881.462   60.133  961.000   36.040   29.559   1.0172   30.955   0.5821 -1.396391 1.171980 
1 1 1   -6   20   27 o   6.9297   0.8670   56.277   9.8841   37.116   18.932   63.456   11.589   5.9148   1.5731   7.9446   0.7293 -2.029834 1.733958 
1 1 1   -6   20   28 o   16.700   0.5797  272.973   18.986  321.204   30.742  243.232   24.140   17.853   0.8610   15.547   0.7764 2.306088 1.159316 
1 1 1   -6   20   29 f   16.884   0.6004  292.161   19.556  267.656   31.430  307.640   24.980   16.277   0.9654   17.491   0.7141 -1.213623 1.200836 
1 1 1   -6   20   30 o   11.990   0.6586  145.413   15.344  144.111   24.768  146.224   19.547   11.932   1.0379   12.048   0.8112 -0.1153383 1.317280 
1 1 1   -6   20   31 o   24.778   0.5949  624.382   27.921  601.889   47.419  636.319   34.543   24.399   0.9717   25.156   0.6866 -0.7569866 1.189816 
1 1 1   -6   20   32 o   26.569   0.6010  713.683   30.375  708.463   51.535  716.461   37.600   26.456   0.9740   26.682   0.7046 -0.2255020 1.202097 
1 1 1   -6   20   33 o   3.9008   1.0463   9.2743   10.624   18.938   19.176   4.9944   12.761   4.5911   1.6452   3.2106   1.2932 1.380446 2.092605 
1 1 1   -6   20   34 o   18.650   0.5744  349.575   21.425   0.0000   0.0000  349.575   21.425  ?   ?    18.650   0.5744      ?      ? 
1 1 1   -6   20   35 o   6.1231   0.9989   38.096   12.232   0.0000   0.0000   38.096   12.232  ?   ?    6.1231   0.9989      ?      ? 
1 1 1   -6   20   36 o   14.602   0.7179  215.180   20.966   0.0000   0.0000  215.180   20.966  ?   ?    14.602   0.7179      ?      ? 
1 1 1   -6   20   37 o   10.773   0.7575  123.262   14.620  108.293   26.656  129.702   17.485   10.227   1.3032   11.318   0.7724 -1.091663 1.514933 
1 1 1   -6   20   38 o   27.911   0.6279  800.827   33.031  772.546   56.591  815.440   40.680   27.442   1.0311   28.379   0.7167 -0.9369278 1.255724 
1 1 1   -6   20   39 o   10.043   0.6934   94.970   12.639  124.501   24.760   84.563   14.699   10.970   1.1285   9.1159   0.8062 1.854419 1.386893 
1 1 1   -6   20   40 o   10.999   0.6948  127.212   13.328  119.211   25.782  130.130   15.570   10.675   1.2076   11.323   0.6875 -0.6479044 1.389553 
1 1 1   -6   20   41 o   8.4444   0.9142   85.234   12.245   59.834   23.772   94.407   14.285   7.2646   1.6710   9.6242   0.7422 -2.359643 1.828408 
1 1 1   -6   20   42 o   13.500   0.6341  191.486   14.967  180.868   28.895  195.380   17.497   13.133   1.1001   13.867   0.6309 -0.7345419 1.268172 
1 1 1   -6   20   43 o   5.2923   0.7961   39.486   10.902 -21.0464   21.101   61.527   12.733   2.8686   1.3617   7.7161   0.8251 -4.847557 1.592144 
1 1 1   -6   20   44 o   6.9806   0.9804   57.457   11.468   49.654   23.125   60.002   13.207   6.3793   1.7567   7.5819   0.8710 -1.202553 1.960741 
1 1 1   -6   20   45 o   2.9004   0.8938   0.3288   9.7046 -16.1778   19.012   6.1449   11.285   2.7726   1.3091   3.0282   1.2174 -0.2555394 1.787668 
1 1 1   -6   20   46 o   3.1901   0.9423  -3.0555   9.6015   20.214   18.457 -11.6889   11.242   4.2861   1.6012   2.0940   0.9940 2.192134 1.884632 
1 1 1   -6   20   47 o   8.0455   1.0977   80.900   12.888   76.521   30.983   81.816   14.173   7.3009   2.0420   8.7902   0.8062 -1.489220 2.195336 
1 1 1   -6   21    1 o   44.319   0.6977  2036.30   54.146  2114.72   63.542  1828.40  103.463   45.958   0.6913   42.680   1.2121 3.278404 1.395372 
1 1 1   -6   21    2 o   51.866   0.7688  2752.92   69.772  2814.10   81.477  2584.67  135.108   53.008   0.7685   50.724   1.3318 2.283543 1.537630 
1 1 1   -6   21    3 o   52.469   0.7636  2770.14   70.528  2780.15   82.230  2742.26  137.176   52.686   0.7804   52.251   1.3127 0.4348907 1.527107 
1 1 1   -6   21    4 f   22.494   0.4864  489.195   19.758  467.730   23.137  546.997   37.969   21.619   0.5351   23.368   0.8124 -1.749025 0.9728056 
1 1 1   -6   21    5 o   57.668   0.7203  3339.87   82.922  3536.98  116.559  3137.88  117.993   59.399   0.9812   55.937   1.0547 3.462193 1.440506 
1 1 1   -6   21    6 o   74.688   1.2378  5630.68  184.516  6039.70  260.823  5220.90  261.067   77.429   1.6843   71.947   1.8143 5.481972 2.475555 
1 1 1   -6   21    7 o   13.391   0.6137  179.530   16.392  181.540   24.141  177.811   22.329   13.459   0.8968   13.322   0.8380 0.1371355 1.227448 
1 1 1   -6   21    8 o   49.825   0.9063  2502.51   89.947  2739.08  126.528  2260.82  127.891   52.226   1.2113   47.424   1.3484 4.801899 1.812580 
1 1 1   -6   21    9 o   44.556   0.8426  2001.84   74.752  2196.26  104.990  1801.96  106.456   46.770   1.1224   42.342   1.2571 4.427567 1.685246 
1 1 1   -6   21   10 o   28.231   0.6598  800.201   37.219  824.000   52.042  775.283   53.251   28.663   0.9078   27.798   0.9578 0.8648567 1.319675 
1 1 1   -6   21   11 o   55.906   1.3957  3148.92  156.057   0.0000   0.0000  3148.92  156.057  ?   ?    55.906   1.3957      ?      ? 
1 1 1   -6   21   12 o   20.992   0.8812  442.010   36.994   0.0000   0.0000  442.010   36.994  ?   ?    20.992   0.8812      ?      ? 
1 1 1   -6   21   13 o   37.529   1.0847  1415.39   81.417   0.0000   0.0000  1415.39   81.417  ?   ?    37.529   1.0847      ?      ? 
1 1 1   -6   21   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   21   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   21   17 o   24.062   0.8707  581.543   41.901   0.0000   0.0000  581.543   41.901  ?   ?    24.062   0.8707      ?      ? 
1 1 1   -6   21   18 o   16.326   0.5993  267.144   19.567   0.0000   0.0000  267.144   19.567  ?   ?    16.326   0.5993      ?      ? 
1 1 1   -6   21   19 o   34.903   0.6070  1221.21   42.369   0.0000   0.0000  1221.21   42.369  ?   ?    34.903   0.6070      ?      ? 
1 1 1   -6   21   20 o   29.451   0.5684  869.215   33.479   0.0000   0.0000  869.215   33.479  ?   ?    29.451   0.5684      ?      ? 
1 1 1   -6   21   21 o   6.9077   0.6962   47.877   9.6187   0.0000   0.0000   47.877   9.6187  ?   ?    6.9077   0.6962      ?      ? 
1 1 1   -6   21   22 o   14.495   0.5393  210.580   15.633   0.0000   0.0000  210.580   15.633  ?   ?    14.495   0.5393      ?      ? 
1 1 1   -6   21   23 o   23.070   0.5396  533.539   24.896   0.0000   0.0000  533.539   24.896  ?   ?    23.070   0.5396      ?      ? 
1 1 1   -6   21   24 o   30.218   0.5872  944.962   30.695  863.838   60.019  973.696   35.720   29.272   1.0252   31.164   0.5731 -1.892368 1.174499 
1 1 1   -6   21   25 o   15.458   0.5358  238.773   14.564  243.316   28.569  237.178   16.929   15.537   0.9194   15.379   0.5504 0.1585941 1.071539 
1 1 1   -6   21   26 o   7.8699   0.7060   57.203   9.8513   74.468   20.078   51.729   11.306   8.5701   1.1714   7.1698   0.7884 1.400317 1.412026 
1 1 1   -6   21   27 o   15.080   0.5638  232.870   14.729  221.046   29.019  236.973   17.094   14.792   0.9809   15.369   0.5561 -0.5766106 1.127582 
1 1 1   -6   21   28 o   30.330   0.5761  921.516   30.879  937.567   60.071  915.752   36.000   30.457   0.9862   30.202   0.5960 0.2546406 1.152259 
1 1 1   -6   21   29 o   14.383   0.6285  212.817   17.263  194.027   28.351  223.889   21.763   13.847   1.0237   14.918   0.7294 -1.070724 1.256981 
1 1 1   -6   21   30 o   20.336   0.6006  427.990   23.331  376.661   37.877  459.370   29.616   19.299   0.9813   21.373   0.6928 -2.073879 1.201270 
1 1 1   -6   21   31 o   16.040   0.7330  259.177   23.287  249.399   30.619  272.595   35.867   15.696   0.9754   16.384   1.0946 -0.6879234 1.466083 
1 1 1   -6   21   32 o   10.879   0.7109  122.220   14.741  112.022   24.339  128.127   18.525   10.490   1.1602   11.268   0.8220 -0.7787027 1.421847 
1 1 1   -6   21   33 o   11.197   0.7768  126.533   17.395   0.0000   0.0000  126.533   17.395  ?   ?    11.197   0.7768      ?      ? 
1 1 1   -6   21   34 f   16.768   0.5841  282.711   19.589   0.0000   0.0000  282.711   19.589  ?   ?    16.768   0.5841      ?      ? 
1 1 1   -6   21   35 o   18.662   0.5804  350.360   21.662   0.0000   0.0000  350.360   21.662  ?   ?    18.662   0.5804      ?      ? 
1 1 1   -6   21   36 o   9.1115   0.7555   77.649   13.054  110.025   23.500   63.199   15.700   10.353   1.1349   7.8698   0.9975 2.483411 1.510950 
1 1 1   -6   21   37 o   8.2995   0.8694   73.083   12.863   70.181   23.015   74.402   15.512   8.0577   1.4827   8.5413   0.9081 -0.4836102 1.738716 
1 1 1   -6   21   38 o   14.419   0.6256  206.560   17.163  230.669   29.866  194.673   20.972   14.991   0.9961   13.847   0.7573 1.143839 1.251287 
1 1 1   -6   21   39 o   5.9932   0.9640   30.817   10.694   65.948   21.027   18.560   12.420   7.7868   1.4017   4.1995   1.3238 3.587315 1.928022 
1 1 1   -6   21   40 o   16.119   0.5864  263.536   16.811  271.171   32.386  260.720   19.668   16.193   1.0000   16.044   0.6129 0.1487942 1.172896 
1 1 1   -6   21   41 o   18.552   0.5709  347.816   18.829  364.429   36.442  341.766   21.992   18.746   0.9720   18.358   0.5990 0.3879967 1.141711 
1 1 1   -6   21   42 o   3.4144   0.8669   8.2560   9.5932 -28.8644   19.356   20.344   11.045   2.5291   1.2268   4.2996   1.2251 -1.770511 1.733766 
1 1 1   -6   21   43 o   9.9382   0.7499  110.120   12.720   94.270   24.555  115.934   14.871   9.2565   1.3263   10.620   0.7001 -1.363463 1.499794 
1 1 1   -6   21   44 o   3.8622   1.0290   10.696   9.9150   25.332   19.304   5.4518   11.556   4.7153   1.6546   3.0090   1.2239 1.706303 2.058086 
1 1 1   -6   21   45 o   5.6508   1.0240   35.058   10.573   46.352   20.720   31.082   12.293   6.0909   1.6569   5.2107   1.2038 0.8802013 2.048077 
1 1 1   -6   21   46 o   7.6774   1.0354   66.881   12.255   77.108   28.301   64.521   13.596   7.5767   1.8773   7.7782   0.8740 -0.2015386 2.070756 
1 1 1   -6   22    1 o   20.328   0.5088  432.980   18.461  459.561   22.049  370.655   33.762   21.428   0.5145   19.228   0.8780 2.200104 1.017598 
1 1 1   -6   22    2 o   13.111   0.4990  175.660   11.816  180.538   14.079  164.038   21.731   13.430   0.5241   12.792   0.8494 0.6379757 0.9980649 
1 1 1   -6   22    3 o   37.309   0.6296  1393.87   46.978  1393.87   46.978   0.0000   0.0000   37.309   0.6296  ?   ?       ?      ? 
1 1 1   -6   22    4 o   26.591   0.5402  707.828   28.732  707.828   28.732   0.0000   0.0000   26.591   0.5402  ?   ?       ?      ? 
1 1 1   -6   22    5 o   8.9380   1.0501   80.211   18.772   80.211   18.772   0.0000   0.0000   8.9380   1.0501  ?   ?       ?      ? 
1 1 1   -6   22    6 o   22.590   0.6129  511.959   27.632  555.349   39.396  469.943   38.768   23.535   0.8370   21.645   0.8955 1.889330 1.225765 
1 1 1   -6   22    7 o   8.1889   0.7351   66.436   11.813   86.933   17.779   50.234   15.806   9.3073   0.9551   7.0704   1.1178 2.236866 1.470244 
1 1 1   -6   22    8 f   10.862   0.6591  118.023   14.092  148.701   20.699   91.521   19.239   12.177   0.8499   9.5475   1.0075 2.629434 1.318149 
1 1 1   -6   22    9 o   17.933   0.6104  323.271   21.814  355.841   30.903  290.925   30.797   18.838   0.8202   17.028   0.9043 1.809767 1.220890 
1 1 1   -6   22   10 o   38.335   1.0901  1476.99   83.577   0.0000   0.0000  1476.99   83.577  ?   ?    38.335   1.0901      ?      ? 
1 1 1   -6   22   11 o   37.618   1.0821  1422.61   81.411   0.0000   0.0000  1422.61   81.411  ?   ?    37.618   1.0821      ?      ? 
1 1 1   -6   22   12 o   19.040   0.8776  363.881   33.420   0.0000   0.0000  363.881   33.420  ?   ?    19.040   0.8776      ?      ? 
1 1 1   -6   22   13 o   42.089   0.8409  1778.09   70.786   0.0000   0.0000  1778.09   70.786  ?   ?    42.089   0.8409      ?      ? 
1 1 1   -6   22   14 o   18.704   0.5196  345.147   18.810  373.392   31.289  329.160   23.539   19.288   0.8111   18.121   0.6495 1.166355 1.039106 
1 1 1   -6   22   15 o   38.791   0.6662  1507.37   49.652  1532.06   82.922  1493.57   61.993   39.010   1.0628   38.572   0.8036 0.4376221 1.332437 
1 1 1   -6   22   16 o   11.664   0.6130  125.046   12.639  162.187   25.883  113.418   14.482   12.693   1.0196   10.634   0.6809 2.059187 1.226052 
1 1 1   -6   22   17 o   13.543   0.5725  180.345   12.312  190.678   28.162  177.903   13.690   13.760   1.0233   13.326   0.5136 0.4340076 1.144992 
1 1 1   -6   22   18 o   23.506   0.5230  533.125   21.313  597.827   43.703  512.934   24.413   24.386   0.8961   22.626   0.5395 1.759726 1.045935 
1 1 1   -6   22   19 f   23.541   0.5686  550.767   24.926  572.591   44.621  540.868   30.051   23.858   0.9351   23.223   0.6470 0.6344452 1.137141 
1 1 1   -6   22   20 o   27.389   0.6674  752.737   36.561   0.0000   0.0000  752.737   36.561  ?   ?    27.389   0.6674      ?      ? 
1 1 1   -6   22   21 o   15.672   0.5264  246.169   16.500   0.0000   0.0000  246.169   16.500  ?   ?    15.672   0.5264      ?      ? 
1 1 1   -6   22   22 o   13.257   0.5452  176.170   14.456   0.0000   0.0000  176.170   14.456  ?   ?    13.257   0.5452      ?      ? 
1 1 1   -6   22   23 o   18.419   0.5299  340.057   19.519   0.0000   0.0000  340.057   19.519  ?   ?    18.419   0.5299      ?      ? 
1 1 1   -6   22   24 f   13.438   0.5535  181.131   14.877   0.0000   0.0000  181.131   14.877  ?   ?    13.438   0.5535      ?      ? 
1 1 1   -6   22   25 o   18.464   0.5374  341.919   19.844   0.0000   0.0000  341.919   19.844  ?   ?    18.464   0.5374      ?      ? 
1 1 1   -6   22   26 o   29.625   0.5813  880.864   34.444   0.0000   0.0000  880.864   34.444  ?   ?    29.625   0.5813      ?      ? 
1 1 1   -6   22   27 o   16.280   0.5555  265.940   18.087   0.0000   0.0000  265.940   18.087  ?   ?    16.280   0.5555      ?      ? 
1 1 1   -6   22   28 o   21.110   0.5551  447.186   23.435   0.0000   0.0000  447.186   23.435  ?   ?    21.110   0.5551      ?      ? 
1 1 1   -6   22   29 o   17.659   0.7389  313.882   26.097   0.0000   0.0000  313.882   26.097  ?   ?    17.659   0.7389      ?      ? 
1 1 1   -6   22   30 o   26.705   0.6112  715.188   31.479  738.855   52.298  701.742   39.420   27.017   0.9679   26.394   0.7467 0.6224403 1.222472 
1 1 1   -6   22   31 o   16.716   0.6340  286.791   20.132  267.997   33.675  297.244   25.114   16.253   1.0360   17.179   0.7310 -0.9259529 1.267901 
1 1 1   -6   22   32 o   9.6373   0.8031   95.125   14.334   93.592   25.518   95.831   17.326   9.5443   1.3368   9.7303   0.8903 -0.1860304 1.606123 
1 1 1   -6   22   33 o   6.2053   1.3356   41.047   16.084   0.0000   0.0000   41.047   16.084  ?   ?    6.2053   1.3356      ?      ? 
1 1 1   -6   22   34 o   31.221   0.7385  984.250   46.112   0.0000   0.0000  984.250   46.112  ?   ?    31.221   0.7385      ?      ? 
1 1 1   -6   22   35 o   16.918   0.5847  288.217   19.784   0.0000   0.0000  288.217   19.784  ?   ?    16.918   0.5847      ?      ? 
1 1 1   -6   22   36 o   18.693   0.5833  345.679   20.704  385.150   36.172  326.446   25.250   19.424   0.9311   17.962   0.7029 1.462479 1.166613 
1 1 1   -6   22   37 o   13.533   0.6472  188.885   16.323  182.324   28.571  192.063   19.888   13.301   1.0740   13.764   0.7225 -0.4626760 1.294376 
1 1 1   -6   22   38 o   12.446   0.6697  169.128   14.145  139.521   27.468  179.812   16.501   11.562   1.1878   13.331   0.6189 -1.768494 1.339411 
1 1 1   -6   22   39 o   18.449   0.5647  335.292   18.519  375.248   36.427  321.367   21.505   19.080   0.9546   17.817   0.6035 1.262438 1.129353 
1 1 1   -6   22   40 o   11.987   0.6793  156.496   13.876  133.104   26.979  164.910   16.181   11.230   1.2012   12.743   0.6349 -1.513632 1.358670 
1 1 1   -6   22   41 o   7.2257   0.9700   62.206   11.331   48.662   23.354   66.375   12.958   6.4215   1.7642   8.0300   0.8068 -1.608495 1.939949 
1 1 1   -6   22   42 o   20.240   0.5827  429.930   20.704  414.884   39.922  435.465   24.214   19.811   1.0076   20.669   0.5858 -0.8584995 1.165485 
1 1 1   -6   22   43 o   7.8047   0.9224   75.046   11.543   54.059   22.488   82.554   13.450   6.6771   1.6842   8.9324   0.7529 -2.255288 1.844817 
1 1 1   -6   22   44 o   11.707   0.6728  149.433   13.666  138.464   26.365  153.462   15.979   11.215   1.1754   12.199   0.6550 -0.9831333 1.345576 
1 1 1   -6   22   45 f   4.1223   1.0222   19.337   9.8741   16.548   19.302   20.326   11.491   4.0617   1.6055   4.1830   1.2655 -0.1213365 2.044318 
1 1 1   -6   23    1 o   17.056   0.4717  285.834   14.885  277.129   17.794  306.123   27.166   16.637   0.5348   17.474   0.7773 -0.8371410 0.9434907 
1 1 1   -6   23    2 f   18.515   0.4888  348.493   16.271  355.193   19.286  331.946   30.307   18.836   0.5119   18.193   0.8329 0.6431751 0.9776852 
1 1 1   -6   23    3 o   33.249   0.5884  1132.57   34.324  1159.89   40.163  1058.59   66.105   34.032   0.5901   32.465   1.0181 1.566883 1.176721 
1 1 1   -6   23    4 o   14.865   0.4827  219.890   12.478  218.357   14.414  224.474   24.923   14.769   0.4880   14.960   0.8330 -0.1909409 0.9653839 
1 1 1   -6   23    5 o   60.138   1.0397  3655.12  124.778  3935.84  176.678  3375.77  176.247   62.465   1.4142   57.810   1.5244 4.655148 2.079345 
1 1 1   -6   23    6 o   44.241   0.8329  1971.48   73.594  2084.33  103.863  1857.70  104.293   45.522   1.1408   42.960   1.2138 2.562355 1.665773 
1 1 1   -6   23    7 o   50.547   0.9114  2576.06   92.080  2658.54  129.624  2492.04  130.827   51.372   1.2616   49.722   1.3156 1.650589 1.822763 
1 1 1   -6   23    8 o   27.608   0.6638  770.191   36.382  866.938   51.036  670.224   51.878   29.390   0.8682   25.826   1.0044 3.564533 1.327649 
1 1 1   -6   23    9 o   22.317   0.6196  500.143   27.643  507.415   38.748  492.605   39.449   22.483   0.8617   22.150   0.8905 0.3333874 1.239166 
1 1 1   -6   23   10 o   1.7392   0.8513 -19.3582   9.9310   0.0000   0.0000 -19.3582   9.9310  ?   ?    1.7392   0.8513      ?      ? 
1 1 1   -6   23   11 o   30.898   0.9873  959.960   61.009   0.0000   0.0000  959.960   61.009  ?   ?    30.898   0.9873      ?      ? 
1 1 1   -6   23   12 o   41.008   1.1431  1694.71   93.751   0.0000   0.0000  1694.71   93.751  ?   ?    41.008   1.1431      ?      ? 
1 1 1   -6   23   13 o   21.495   0.8738  464.252   37.563  464.252   37.563   0.0000   0.0000   21.495   0.8738  ?   ?       ?      ? 
1 1 1   -6   23   14 o   13.348   0.8985  179.115   23.986  179.115   23.986   0.0000   0.0000   13.348   0.8985  ?   ?       ?      ? 
1 1 1   -6   23   15 o   17.152   0.5189  289.379   17.223  317.988   28.754  273.369   21.509   17.793   0.8080   16.510   0.6514 1.282856 1.037863 
1 1 1   -6   23   16 f   16.519   0.5642  268.079   17.274  289.775   31.471  258.724   20.666   16.975   0.9270   16.063   0.6433 0.9118481 1.128311 
1 1 1   -6   23   17 o   18.942   0.5045  328.415   16.686  426.617   34.859  299.226   19.005   20.604   0.8459   17.280   0.5499 3.323816 1.008945 
1 1 1   -6   23   18 o   25.870   0.5399  659.014   24.437  699.790   48.806  645.372   28.230   26.367   0.9255   25.374   0.5563 0.9927979 1.079834 
1 1 1   -6   23   19 o   9.9957   0.7219  105.427   10.526   94.026   25.646  107.737   11.543   9.6253   1.3322   10.366   0.5568 -0.7408810 1.443867 
1 1 1   -6   23   20 o   53.734   0.7721  2876.18   72.898  2996.79  143.859  2834.51   84.558   54.362   1.3231   53.105   0.7961 1.257069 1.544201 
1 1 1   -6   23   21 o   20.614   0.5760  426.121   21.682  429.853   39.906  424.558   25.827   20.656   0.9659   20.573   0.6277 0.8373070E-01 1.151983 
1 1 1   -6   23   22 o   20.145   0.5463  405.660   18.612  412.797   38.675  403.509   21.232   20.229   0.9559   20.061   0.5292 0.1682453 1.092643 
1 1 1   -6   23   23 o   13.732   0.6492  199.003   13.635  176.486   31.261  204.293   15.153   13.191   1.1849   14.273   0.5308 -1.081492 1.298397 
1 1 1   -6   23   24 o   20.372   0.5521  409.593   19.117  433.160   39.801  402.525   21.796   20.712   0.9609   20.032   0.5440 0.6798649 1.104184 
1 1 1   -6   23   25 o   5.1722   1.0926   23.357   9.1242   33.998   25.263   21.761   9.7846   5.7988   1.8938   4.5457   1.0903 1.253096 2.185222 
1 1 1   -6   23   26 o   15.815   0.5511  250.956   17.430   0.0000   0.0000  250.956   17.430  ?   ?    15.815   0.5511      ?      ? 
1 1 1   -6   23   27 o   37.995   0.6504  1450.72   49.422   0.0000   0.0000  1450.72   49.422  ?   ?    37.995   0.6504      ?      ? 
1 1 1   -6   23   28 o   23.758   0.5616  566.622   26.687   0.0000   0.0000  566.622   26.687  ?   ?    23.758   0.5616      ?      ? 
1 1 1   -6   23   29 o   21.357   0.5628  458.035   24.037   0.0000   0.0000  458.035   24.037  ?   ?    21.357   0.5628      ?      ? 
1 1 1   -6   23   30 f   25.572   0.7480  659.015   38.257   0.0000   0.0000  659.015   38.257  ?   ?    25.572   0.7480      ?      ? 
1 1 1   -6   23   31 o   35.051   0.8075  1240.98   56.605   0.0000   0.0000  1240.98   56.605  ?   ?    35.051   0.8075      ?      ? 
1 1 1   -6   23   32 o   33.302   1.1351  1132.55   75.603   0.0000   0.0000  1132.55   75.603  ?   ?    33.302   1.1351      ?      ? 
1 1 1   -6   23   33 o   28.414   0.7208  814.927   40.959   0.0000   0.0000  814.927   40.959  ?   ?    28.414   0.7208      ?      ? 
1 1 1   -6   23   34 o   9.7614   0.8796   96.829   17.172   0.0000   0.0000   96.829   17.172  ?   ?    9.7614   0.8796      ?      ? 
1 1 1   -6   23   35 o   12.827   0.7528  166.795   19.314   0.0000   0.0000  166.795   19.314  ?   ?    12.827   0.7528      ?      ? 
1 1 1   -6   23   36 o   19.488   0.6974  384.679   27.181   0.0000   0.0000  384.679   27.181  ?   ?    19.488   0.6974      ?      ? 
1 1 1   -6   23   37 o   6.5456   1.0090   42.579   11.800   59.219   22.699   36.417   13.814   7.2898   1.6007   5.8013   1.2288 1.488482 2.017983 
1 1 1   -6   23   38 o   16.437   0.6050  277.508   17.011  275.365   34.421  278.200   19.568   16.291   1.0564   16.582   0.5900 -0.2914486 1.210022 
1 1 1   -6   23   39 o   12.969   0.6534  179.560   14.262  162.203   28.744  185.228   16.426   12.423   1.1569   13.515   0.6077 -1.092236 1.306794 
1 1 1   -6   23   40 o   8.2509   0.7640   61.522   11.242   96.167   23.215   50.909   12.849   9.4964   1.2223   7.0054   0.9170 2.490997 1.528076 
1 1 1   -6   23   41 o   15.056   0.6008  229.265   15.838  249.639   31.608  222.436   18.301   15.355   1.0293   14.757   0.6200 0.5970497 1.201603 
1 1 1   -6   23   42 o   4.7904   1.0650   22.055   10.024   38.247   20.910   17.224   11.422   5.6192   1.7087   3.9617   1.2717 1.657454 2.130015 
1 1 1   -6   23   43 o   5.3277   0.9537   36.525   10.195   20.013   20.106   42.239   11.828   4.3508   1.6609   6.3046   0.9381 -1.953800 1.907467 
1 1 1   -6   23   44 o   3.8857   0.9977   16.590   9.6811   9.5525   19.348   18.940   11.182   3.7113   1.5536   4.0601   1.2523 -0.3487635 1.995457 
1 1 1   -6   24    1 o   28.934   0.5392  836.309   28.017  831.928   32.980  847.668   53.105   28.818   0.5722   29.050   0.9140 -0.2322636 1.078351 
1 1 1   -6   24    2 o   31.525   0.5598  989.180   31.436  979.787   36.783  1014.63   60.544   31.273   0.5881   31.776   0.9527 -0.5037155 1.119562 
1 1 1   -6   24    3 o   36.215   0.5965  1299.32   38.172  1280.18   44.400  1353.54   74.740   35.743   0.6211   36.688   1.0186 -0.9456711 1.193019 
1 1 1   -6   24    4 o   22.324   0.5490  515.293   23.010  549.139   28.594  453.104   38.760   23.410   0.6107   21.238   0.9125 2.171917 1.098040 
1 1 1   -6   24    5 o   26.400   0.6470  700.058   34.140  735.057   48.696  666.228   47.876   27.051   0.9001   25.749   0.9297 1.301468 1.293993 
1 1 1   -6   24    6 o   24.865   0.6360  622.030   31.552  673.501   44.692  570.887   44.549   25.897   0.8629   23.834   0.9346 2.063030 1.272012 
1 1 1   -6   24    7 o   13.049   0.6129  171.188   15.963  168.238   23.204  173.839   21.996   12.940   0.8966   13.158   0.8358 -0.2176857 1.225753 
1 1 1   -6   24    8 o   18.011   0.6072  326.223   21.833  347.372   30.829  304.944   30.924   18.600   0.8288   17.422   0.8875 1.178089 1.214302 
1 1 1   -6   24    9 o   16.484   0.6116  273.206   20.120  295.597   28.593  251.249   28.315   17.156   0.8333   15.812   0.8954 1.344455 1.223190 
1 1 1   -6   24   10 o   37.695   1.0870  1431.75   81.950   0.0000   0.0000  1431.75   81.950  ?   ?    37.695   1.0870      ?      ? 
1 1 1   -6   24   11 o   13.792   0.8762  191.202   24.169   0.0000   0.0000  191.202   24.169  ?   ?    13.792   0.8762      ?      ? 
1 1 1   -6   24   12 o   22.029   0.9003  487.899   39.664   0.0000   0.0000  487.899   39.664  ?   ?    22.029   0.9003      ?      ? 
1 1 1   -6   24   13 o   35.523   1.0269  1270.61   72.959  1270.61   72.959   0.0000   0.0000   35.523   1.0269  ?   ?       ?      ? 
1 1 1   -6   24   14 o   32.142   0.9813  1039.77   63.079  1039.77   63.079   0.0000   0.0000   32.142   0.9813  ?   ?       ?      ? 
1 1 1   -6   24   15 o   7.9781   1.4754   66.628   22.674   66.628   22.674   0.0000   0.0000   7.9781   1.4754  ?   ?       ?      ? 
1 1 1   -6   24   16 o   11.844   0.5960  132.101   11.071  155.926   26.397  127.016   12.195   12.431   1.0617   11.257   0.5417 1.174301 1.191924 
1 1 1   -6   24   17 o   15.205   0.5640  238.329   13.872  222.379   29.985  242.672   15.647   14.849   1.0097   15.561   0.5028 -0.7126379 1.127934 
1 1 1   -6   24   18 o   26.288   0.5398  668.970   25.005  748.052   49.980  642.569   28.878   27.260   0.9167   25.316   0.5703 1.943598 1.079673 
1 1 1   -6   24   19 o   18.904   0.5341  347.305   17.260  381.658   35.966  337.027   19.673   19.470   0.9236   18.337   0.5364 1.132753 1.068107 
1 1 1   -6   24   20 o   15.741   0.5540  233.413   14.657  279.012   31.887  221.198   16.504   16.632   0.9586   14.851   0.5556 1.780499 1.108013 
1 1 1   -6   24   21 o   11.669   0.6309  124.685   11.753  158.976   27.823  117.238   12.966   12.531   1.1102   10.808   0.5999 1.722751 1.261871 
1 1 1   -6   24   22 o   31.980   0.5812  1007.65   32.591  1076.50   64.934  984.458   37.682   32.642   0.9946   31.317   0.6016 1.325069 1.162425 
1 1 1   -6   24   23 o   5.5378   1.0328   31.795   8.9706   27.578   25.004   32.418   9.6103   5.4040   1.8838   5.6716   0.8472 -0.2675548 2.065569 
1 1 1   -6   24   24 o   8.1903   0.9671   75.027   10.699   62.275   27.265   77.348   11.632   7.6073   1.8170   8.7734   0.6629 -1.166038 1.934123 
1 1 1   -6   24   25 o   13.460   0.6253  164.880   13.689  214.810   31.724  153.455   15.175   14.558   1.0896   12.361   0.6138 2.196821 1.250568 
1 1 1   -6   24   26 o   19.648   0.5980  395.661   19.266  378.072   41.117  400.609   21.808   19.316   1.0643   19.980   0.5457 -0.6645851 1.196093 
1 1 1   -6   24   27 o   19.385   0.5736  384.382   18.939  368.480   38.344  389.513   21.781   19.073   1.0052   19.698   0.5529 -0.6247940 1.147219 
1 1 1   -6   24   28 o   5.6441   0.9535   27.941   9.7363   50.372   19.431   20.421   11.251   6.8781   1.4578   4.4101   1.2294 2.467940 1.906995 
1 1 1   -6   24   29 o   5.4612   1.0010   26.833   10.070   45.449   19.980   20.494   11.659   6.5028   1.5569   4.4195   1.2585 2.083284 2.001945 
1 1 1   -6   24   30 o   23.735   0.6195  577.177   28.274  543.231   46.147  597.578   35.776   23.128   0.9977   24.343   0.7348 -1.215019 1.239083 
1 1 1   -6   24   31 o   12.228   0.6999  151.941   16.776  152.252   26.490  151.733   21.677   12.219   1.0840   12.237   0.8857 -0.1874924E-01 1.399803 
1 1 1   -6   24   32 o   12.819   0.8682  166.607   22.259   0.0000   0.0000  166.607   22.259  ?   ?    12.819   0.8682      ?      ? 
1 1 1   -6   24   33 o   4.7562   1.4258   23.970   14.636   0.0000   0.0000   23.970   14.636  ?   ?    4.7562   1.4258      ?      ? 
1 1 1   -6   24   34 o   10.491   0.8568  112.048   17.978   0.0000   0.0000  112.048   17.978  ?   ?    10.491   0.8568      ?      ? 
1 1 1   -6   24   35 o   10.455   1.1212  113.014   23.445   0.0000   0.0000  113.014   23.445  ?   ?    10.455   1.1212      ?      ? 
1 1 1   -6   24   36 o   10.506   0.8622  112.932   18.116   0.0000   0.0000  112.932   18.116  ?   ?    10.506   0.8622      ?      ? 
1 1 1   -6   24   37 o   6.8492   0.8911   48.172   12.207   0.0000   0.0000   48.172   12.207  ?   ?    6.8492   0.8911      ?      ? 
1 1 1   -6   24   38 o   11.660   0.6457  138.123   15.059   0.0000   0.0000  138.123   15.059  ?   ?    11.660   0.6457      ?      ? 
1 1 1   -6   24   39 o   16.403   0.5933  273.246   19.465   0.0000   0.0000  273.246   19.465  ?   ?    16.403   0.5933      ?      ? 
1 1 1   -6   24   40 o   5.6891   1.0602   35.283   11.620   0.0000   0.0000   35.283   11.620  ?   ?    5.6891   1.0602      ?      ? 
1 1 1   -6   24   41 o   4.2929   1.2263   20.685   11.053   0.0000   0.0000   20.685   11.053  ?   ?    4.2929   1.2263      ?      ? 
1 1 1   -6   24   42 o   7.6794   0.8215   61.766   12.618   0.0000   0.0000   61.766   12.618  ?   ?    7.6794   0.8215      ?      ? 
1 1 1   -6   24   43 o   9.0322   0.7566   85.288   13.667   0.0000   0.0000   85.288   13.667  ?   ?    9.0322   0.7566      ?      ? 
1 1 1   -6   24   44 o   7.3707   0.8507   57.939   12.540   0.0000   0.0000   57.939   12.540  ?   ?    7.3707   0.8507      ?      ? 
1 1 1   -6   25    1 o   28.146   0.5640  793.810   31.747  793.810   31.747   0.0000   0.0000   28.146   0.5640  ?   ?       ?      ? 
1 1 1   -6   25    2 o   15.728   0.5021  247.776   15.795  247.776   15.795   0.0000   0.0000   15.728   0.5021  ?   ?       ?      ? 
1 1 1   -6   25    3 o   6.8683   0.5589   47.268   7.6777   47.268   7.6777   0.0000   0.0000   6.8683   0.5589  ?   ?       ?      ? 
1 1 1   -6   25    4 o   36.316   1.0587  1328.50   76.896  1328.50   76.896   0.0000   0.0000   36.316   1.0587  ?   ?       ?      ? 
1 1 1   -6   25    5 o   24.083   0.6368  583.245   30.662  598.414   43.346  568.054   43.379   24.399   0.8883   23.768   0.9125 0.6304035 1.273500 
1 1 1   -6   25    6 o   11.763   0.6627  140.011   15.364  111.358   21.468  170.094   21.998   10.516   1.0207   13.011   0.8454 -2.494925 1.325356 
1 1 1   -6   25    7 o   24.448   0.6382  600.855   31.199  595.460   43.526  606.556   44.744   24.337   0.8943   24.560   0.9109 -0.2232151 1.276497 
1 1 1   -6   25    8 o   15.954   0.6234  256.235   19.851  263.206   27.457  248.602   28.732   16.185   0.8482   15.723   0.9137 0.4614401 1.246734 
1 1 1   -6   25    9 o   13.028   0.9370  170.703   24.413   0.0000   0.0000  170.703   24.413  ?   ?    13.028   0.9370      ?      ? 
1 1 1   -6   25   10 o   35.994   1.0639  1305.30   76.586   0.0000   0.0000  1305.30   76.586  ?   ?    35.994   1.0639      ?      ? 
1 1 1   -6   25   11 o   25.068   0.9231  632.099   46.281   0.0000   0.0000  632.099   46.281  ?   ?    25.068   0.9231      ?      ? 
1 1 1   -6   25   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   25   13 o   19.265   0.8667  373.371   33.396  373.371   33.396   0.0000   0.0000   19.265   0.8667  ?   ?       ?      ? 
1 1 1   -6   25   14 o   8.4240   1.1464   71.747   19.315   71.747   19.315   0.0000   0.0000   8.4240   1.1464  ?   ?       ?      ? 
1 1 1   -6   25   15 o   32.461   1.0056  1062.53   65.285  1062.53   65.285   0.0000   0.0000   32.461   1.0056  ?   ?       ?      ? 
1 1 1   -6   25   16 o   4.6859   1.1126   21.201   12.120   18.029   20.106   23.011   15.190   4.6182   1.6805   4.7536   1.4585 -0.1354871 2.225161 
1 1 1   -6   25   17 o   7.7501   0.7984   55.083   8.1918   71.136   23.478   52.858   8.7411   8.2408   1.4789   7.2594   0.6021 0.9814162 1.596712 
1 1 1   -6   25   18 o   37.291   0.6016  1331.46   40.382  1559.76   78.721  1249.93   47.044   39.303   1.0015   35.278   0.6668 4.024792 1.203109 
1 1 1   -6   25   19 o   23.457   0.5542  559.906   22.319  541.349   44.784  566.038   25.744   23.158   0.9669   23.756   0.5418 -0.5986595 1.108411 
1 1 1   -6   25   20 o   51.392   0.7435  2605.35   67.648  2815.29  133.028  2532.12   78.565   52.623   1.2640   50.160   0.7831 2.463009 1.486923 
1 1 1   -6   25   21 o   9.6083   0.7053   82.030   10.371  111.876   26.301   76.535   11.285   10.488   1.2539   8.7286   0.6465 1.759382 1.410696 
1 1 1   -6   25   22 o   27.642   0.5739  773.704   27.272  761.630   54.864  777.666   31.430   27.446   0.9995   27.838   0.5645 -0.3911800 1.147881 
1 1 1   -6   25   23 o   20.090   0.5629  403.348   18.932  412.282   39.939  400.759   21.501   20.193   0.9889   19.986   0.5379 0.2068691 1.125741 
1 1 1   -6   25   24 o   8.8274   0.8291   74.733   10.648   85.865   27.680   72.800   11.535   9.1453   1.5133   8.5096   0.6778 0.6357079 1.658178 
1 1 1   -6   25   25 o   7.9984   1.0022   73.018   10.700   58.072   27.870   75.602   11.588   7.3256   1.8898   8.6712   0.6682 -1.345656 2.004405 
1 1 1   -6   25   26 o   31.120   0.5855  953.098   31.890  1027.62   63.839  928.318   36.812   31.846   1.0023   30.395   0.6056 1.451092 1.171045 
1 1 1   -6   25   27 o   23.134   0.5724  534.627   22.626  550.408   46.432  529.712   25.911   23.303   0.9963   22.966   0.5641 0.3377495 1.144879 
1 1 1   -6   25   28 o   23.405   0.5649  537.116   22.906  585.527   46.682  521.765   26.288   24.025   0.9715   22.784   0.5769 1.240892 1.129887 
1 1 1   -6   25   29 o   15.289   0.5948  235.952   15.656  237.297   31.571  235.514   18.030   15.275   1.0335   15.304   0.5890 -0.2948475E-01 1.189536 
1 1 1   -6   25   30 o   8.6712   0.7876   76.520   11.729   77.377   23.725   76.242   13.494   8.6562   1.3704   8.6862   0.7767 -0.3004360E-01 1.575216 
1 1 1   -6   25   31 o   16.278   0.6586  278.335   20.436  235.307   32.840  305.529   26.107   15.171   1.0824   17.386   0.7508 -2.215159 1.317269 
1 1 1   -6   25   32 o   11.183   0.9224  127.448   20.630   0.0000   0.0000  127.448   20.630  ?   ?    11.183   0.9224      ?      ? 
1 1 1   -6   25   33 o   10.607   1.4379  118.300   30.503   0.0000   0.0000  118.300   30.503  ?   ?    10.607   1.4379      ?      ? 
1 1 1   -6   25   34 o   6.5172   1.1120   47.951   14.375   39.133   21.861   54.668   19.080   5.9355   1.7333   7.0989   1.3936 -1.163413 2.224066 
1 1 1   -6   25   35 o   5.8464   1.1183   39.775   14.487   18.234   22.578   54.850   18.887   4.6009   1.7591   7.0919   1.3813 -2.491070 2.236634 
1 1 1   -6   25   36 o   10.118   0.7587  102.550   14.562  118.780   25.653   94.834   17.688   10.637   1.2058   9.5998   0.9213 1.037281 1.517474 
1 1 1   -6   25   37 o   4.2398   1.0990   15.948   10.875   20.515   22.063   14.483   12.499   4.6558   1.7484   3.8239   1.3319 0.8318903 2.197952 
1 1 1   -6   25   38 o   8.0211   0.8974   72.451   11.835   64.341   23.319   75.266   13.736   7.4893   1.6051   8.5530   0.8030 -1.063695 1.794713 
1 1 1   -6   25   39 o   7.3409   0.9740   62.344   11.654   56.417   24.073   64.158   13.319   6.8270   1.7538   7.8548   0.8478 -1.027810 1.947948 
1 1 1   -6   25   40 o   7.0283   0.9495   56.985   11.192   52.279   22.357   58.559   12.928   6.5696   1.6914   7.4871   0.8634 -0.9174690 1.899055 
1 1 1   -6   25   41 o   6.1013   0.9933   42.918   10.801   43.090   21.597   42.860   12.473   5.8668   1.7256   6.3357   0.9844 -0.4689388 1.986598 
1 1 1   -6   25   42 o   9.6815   0.7438   97.822   14.402   0.0000   0.0000   97.822   14.402  ?   ?    9.6815   0.7438      ?      ? 
1 1 1   -6   25   43 f   13.413   0.6569  187.016   17.622   0.0000   0.0000  187.016   17.622  ?   ?    13.413   0.6569      ?      ? 
1 1 1   -6   26    1 o   30.014   0.5469  892.074   29.294  877.484   34.257  931.765   56.504   29.590   0.5789   30.438   0.9282 -0.8485966 1.093887 
1 1 1   -6   26    2 o   22.158   0.5186  491.847   22.980  491.847   22.980   0.0000   0.0000   22.158   0.5186  ?   ?       ?      ? 
1 1 1   -6   26    3 o   26.705   0.5358  714.528   28.619  714.528   28.619   0.0000   0.0000   26.705   0.5358  ?   ?       ?      ? 
1 1 1   -6   26    4 o   13.040   0.9028  170.964   23.545  170.964   23.545   0.0000   0.0000   13.040   0.9028  ?   ?       ?      ? 
1 1 1   -6   26    5 o   29.762   0.9626  891.395   57.301  891.395   57.301   0.0000   0.0000   29.762   0.9626  ?   ?       ?      ? 
1 1 1   -6   26    6 o   6.5414   1.2713   44.719   16.033   44.719   16.033   0.0000   0.0000   6.5414   1.2713  ?   ?       ?      ? 
1 1 1   -6   26    7 o   30.870   0.9668  959.451   59.689  959.451   59.689   0.0000   0.0000   30.870   0.9668  ?   ?       ?      ? 
1 1 1   -6   26    8 o   12.541   0.8974  158.242   22.508  158.242   22.508   0.0000   0.0000   12.541   0.8974  ?   ?       ?      ? 
1 1 1   -6   26    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   26   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   26   11 o   6.8770   1.3966   49.744   18.553   0.0000   0.0000   49.744   18.553  ?   ?    6.8770   1.3966      ?      ? 
1 1 1   -6   26   12 o   15.597   0.8726  244.754   27.220  244.754   27.220   0.0000   0.0000   15.597   0.8726  ?   ?       ?      ? 
1 1 1   -6   26   13 o   17.823   0.8557  319.465   30.503  319.465   30.503   0.0000   0.0000   17.823   0.8557  ?   ?       ?      ? 
1 1 1   -6   26   14 o   38.063   1.0816  1462.55   82.340  1462.55   82.340   0.0000   0.0000   38.063   1.0816  ?   ?       ?      ? 
1 1 1   -6   26   15 o   22.692   0.6738  521.517   30.438  567.858   42.525  472.834   43.586   23.741   0.8956   21.643   1.0069 2.098431 1.347597 
1 1 1   -6   26   16 o   36.653   0.7773  1364.03   56.794  1453.86   79.167  1268.78   81.523   37.922   1.0438   35.384   1.1520 2.537800 1.554528 
1 1 1   -6   26   17 o   7.3180   1.1040   55.650   16.119   77.932   23.664   36.361   22.017   8.7467   1.3527   5.8893   1.7450 2.857309 2.207914 
1 1 1   -6   26   18 o   23.926   0.5323  542.149   22.634  650.238   45.284  506.152   26.133   25.393   0.8916   22.458   0.5818 2.935736 1.064673 
1 1 1   -6   26   19 o   25.486   0.5455  630.105   24.473  703.906   48.967  605.534   28.255   26.408   0.9271   24.563   0.5751 1.844477 1.091030 
1 1 1   -6   26   20 o   15.462   0.5616  212.268   14.613  296.002   32.688  191.355   16.336   17.119   0.9547   13.806   0.5916 3.312178 1.123189 
1 1 1   -6   26   21 o   19.123   0.5366  339.892   17.727  425.313   37.381  315.107   20.135   20.527   0.9105   17.719   0.5682 2.808081 1.073264 
1 1 1   -6   26   22 o   6.9267   1.0183   54.152   9.1538   43.583   26.748   55.554   9.7420   6.4185   1.9283   7.4350   0.6551 -1.016436 2.036563 
1 1 1   -6   26   23 o   39.394   0.6373  1524.28   44.320  1659.07   87.724  1478.09   51.356   40.445   1.0845   38.342   0.6697 2.103031 1.274598 
1 1 1   -6   26   24 o   5.8006   1.0618   27.964   8.9751   48.384   25.982   25.197   9.5638   6.7013   1.8684   4.8998   1.0095 1.801483 2.123672 
1 1 1   -6   26   25 o   21.595   0.5656  456.076   20.606  497.193   43.659  444.291   23.374   22.154   0.9853   21.035   0.5556 1.119652 1.131171 
1 1 1   -6   26   26 o   11.488   0.7017  121.021   12.363  154.923   30.835  114.527   13.496   12.306   1.2528   10.671   0.6324 1.635564 1.403397 
1 1 1   -6   26   27 o   23.585   0.5573  522.091   22.644  641.498   47.752  487.449   25.720   25.151   0.9493   22.020   0.5840 3.131565 1.114571 
1 1 1   -6   26   28 o   14.131   0.6813  201.416   14.874  204.913   34.831  200.636   16.449   14.138   1.2319   14.125   0.5823 0.1281452E-01 1.362534 
1 1 1   -6   26   29 o   22.657   0.5955  521.202   22.595  517.418   47.250  522.324   25.727   22.524   1.0489   22.789   0.5645 -0.2645912 1.191095 
1 1 1   -6   26   30 o   20.988   0.5680  433.393   20.563  472.122   42.152  421.298   23.556   21.520   0.9794   20.457   0.5757 1.063118 1.136055 
1 1 1   -6   26   31 o   7.7164   1.0696   61.144   16.508   0.0000   0.0000   61.144   16.508  ?   ?    7.7164   1.0696      ?      ? 
1 1 1   -6   26   32 o   7.6731   1.1008   60.698   16.893   0.0000   0.0000   60.698   16.893  ?   ?    7.6731   1.1008      ?      ? 
1 1 1   -6   26   33 o   11.530   0.8848  135.956   20.404   0.0000   0.0000  135.956   20.404  ?   ?    11.530   0.8848      ?      ? 
1 1 1   -6   26   34 o   12.323   0.7465  158.700   18.191  144.244   26.981  170.749   24.631   11.765   1.1466   12.880   0.9562 -1.114797 1.492992 
1 1 1   -6   26   35 o   6.6032   1.1375   48.903   14.736   51.384   22.811   47.126   19.304   6.7136   1.6978   6.4928   1.5144 0.2207417 2.275017 
1 1 1   -6   26   36 o   4.6443   1.1199   22.471   13.188   10.081   20.323   31.484   17.333   3.9954   1.6239   5.2932   1.5427 -1.297820 2.239889 
1 1 1   -6   26   37 o   11.740   0.6239  133.694   13.241  164.640   25.809  122.639   15.426   12.530   1.0299   10.950   0.7044 1.579581 1.247717 
1 1 1   -6   26   38 o   10.148   0.8554  114.956   16.579   94.986   26.016  128.610   21.513   9.2459   1.4069   11.051   0.9734 -1.804628 1.710815 
1 1 1   -6   26   39 o   4.2016   1.0277   19.753   10.607   8.3538   20.426   23.961   12.411   3.8109   1.5959   4.5924   1.2952 -0.7814581 2.055328 
1 1 1   -6   26   40 o   10.726   0.6881  110.822   13.461  153.745   26.299   95.585   15.669   11.898   1.1052   9.5532   0.8201 2.345092 1.376217 
1 1 1   -6   26   41 o   3.1342   0.9631   0.0784   10.171   11.025   19.270  -4.1487   11.975   3.7874   1.5649   2.4809   1.1232 1.306481 1.926279 
1 1 1   -6   26   42 o   2.9833   0.9419  -0.6465   10.342   3.1590   19.492  -2.1375   12.200   3.3889   1.4896   2.5777   1.1531 0.8112645 1.883723 
1 1 1   -6   27    1 o   19.652   0.4793  374.654   16.959  358.827   19.830  417.749   32.723   18.921   0.5240   20.384   0.8027 -1.463001 0.9585742 
1 1 1   -6   27    2 o   14.293   0.4761  198.174   12.036  190.777   13.936  219.879   23.872   13.797   0.5050   14.788   0.8072 -0.9905214 0.9521375 
1 1 1   -6   27    3 f   23.465   0.5484  548.243   24.600  536.302   30.433  570.752   41.784   23.116   0.6583   23.813   0.8773 -0.6973362 1.096811 
1 1 1   -6   27    4 o   40.887   0.8035  1690.06   65.703  1673.92   93.065  1706.09   92.771   40.690   1.1436   41.085   1.1290 -0.3947296 1.607010 
1 1 1   -6   27    5 o   13.940   0.6291  195.772   17.525  187.039   24.851  204.412   24.719   13.629   0.9117   14.252   0.8672 -0.6236095 1.258279 
1 1 1   -6   27    6 o   11.100   0.6777  124.498   14.948  107.514   20.996  141.958   21.287   10.325   1.0168   11.875   0.8963 -1.550438 1.355447 
1 1 1   -6   27    7 o   29.253   0.6799  861.725   39.766  845.907   55.451  878.474   57.058   28.977   0.9568   29.528   0.9662 -0.5504055 1.359774 
1 1 1   -6   27    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   27    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   27   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   27   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   27   12 o   1.7785   0.8882 -34.6549   12.950 -34.6549   12.950   0.0000   0.0000   1.7785   0.8882  ?   ?       ?      ? 
1 1 1   -6   27   13 o   36.338   1.0470  1335.03   76.089  1335.03   76.089   0.0000   0.0000   36.338   1.0470  ?   ?       ?      ? 
1 1 1   -6   27   14 o   19.257   0.9235  374.072   35.569  374.072   35.569   0.0000   0.0000   19.257   0.9235  ?   ?       ?      ? 
1 1 1   -6   27   15 o   22.819   0.9277  525.388   42.338  525.388   42.338   0.0000   0.0000   22.819   0.9277  ?   ?       ?      ? 
1 1 1   -6   27   16 o   14.568   1.0080  214.556   29.368  214.556   29.368   0.0000   0.0000   14.568   1.0080  ?   ?       ?      ? 
1 1 1   -6   27   17 o   4.8340   1.2598   18.842   16.134   13.052   21.862   25.766   23.909   4.4166   1.7197   5.2514   1.8414 -0.8348327 2.519559 
1 1 1   -6   27   18 o   14.031   1.0665  199.363   29.927  199.363   29.927   0.0000   0.0000   14.031   1.0665  ?   ?       ?      ? 
1 1 1   -6   27   19 o   15.762   0.5827  215.636   16.890  351.228   32.776  166.616   19.707   18.659   0.8783   12.865   0.7659 5.794179 1.165351 
1 1 1   -6   27   20 o   24.248   0.5459  564.085   23.538  653.721   46.711  533.580   27.250   25.444   0.9179   23.053   0.5910 2.391005 1.091760 
1 1 1   -6   27   21 o   9.8931   0.7062   80.640   11.013  131.904   27.744   71.051   11.999   11.383   1.2187   8.4032   0.7140 2.979687 1.412392 
1 1 1   -6   27   22 f   10.539   0.8114  131.908   11.691   87.662   28.218  141.077   12.845   9.2232   1.5297   11.855   0.5418 -2.631749 1.622819 
1 1 1   -6   27   23 o   25.887   0.5706  664.712   25.307  697.959   51.979  654.382   28.973   26.248   0.9901   25.526   0.5675 0.7219276 1.141247 
1 1 1   -6   27   24 o   14.630   0.5993  197.252   14.291  250.220   32.842  184.880   15.872   15.696   1.0462   13.564   0.5851 2.132344 1.198653 
1 1 1   -6   27   25 o   16.785   0.6087  284.072   16.499  286.487   36.422  283.448   18.506   16.773   1.0857   16.796   0.5509 -0.2309608E-01 1.217478 
1 1 1   -6   27   26 o   14.547   0.6362  205.331   14.549  229.361   34.097  199.982   16.087   14.989   1.1374   14.104   0.5703 0.8843155 1.272368 
1 1 1   -6   27   27 o   17.009   0.5893  266.103   16.535  341.975   37.458  247.741   18.427   18.326   1.0220   15.693   0.5871 2.633543 1.178625 
1 1 1   -6   27   28 o   38.565   0.6485  1474.59   43.837  1587.71   87.433  1436.60   50.665   39.388   1.1099   37.741   0.6712 1.646744 1.297066 
1 1 1   -6   27   29 o   11.033   0.7573  121.751   12.733  129.627   30.609  120.103   14.002   11.156   1.3718   10.910   0.6417 0.2465010 1.514522 
1 1 1   -6   27   30 o   11.098   0.7471  118.995   12.928  139.074   30.852  114.719   14.238   11.544   1.3363   10.653   0.6683 0.8910236 1.494102 
1 1 1   -6   27   31 o   2.7826   1.1403   3.1399   10.125   0.0000   0.0000   3.1399   10.125  ?   ?    2.7826   1.1403      ?      ? 
1 1 1   -6   27   32 f   14.621   0.7857  217.781   22.974   0.0000   0.0000  217.781   22.974  ?   ?    14.621   0.7857      ?      ? 
1 1 1   -6   27   33 o   10.906   1.1708  124.265   25.538   0.0000   0.0000  124.265   25.538  ?   ?    10.906   1.1708      ?      ? 
1 1 1   -6   27   34 o   18.427   0.9719  351.140   35.818  351.140   35.818   0.0000   0.0000   18.427   0.9719  ?   ?       ?      ? 
1 1 1   -6   27   35 o   7.4070   1.0435   64.096   14.682   46.064   23.079   76.355   19.028   6.2897   1.7635   8.5244   1.1161 -2.234712 2.087000 
1 1 1   -6   27   36 o   8.0075   0.8805   69.706   12.944   69.315   22.135   69.910   15.956   7.8382   1.4659   8.1768   0.9757 -0.3385611 1.760917 
1 1 1   -6   27   37 o   3.8345   0.9234   16.025   9.4275  -7.2693   19.610   23.027   10.751   3.1291   1.4247   4.5398   1.1750 -1.410781 1.846748 
1 1 1   -6   27   38 o   4.8549   1.0352   26.048   9.8743   29.390   19.971   24.967   11.360   5.0042   1.6854   4.7055   1.2026 0.2987537 2.070458 
1 1 1   -6   27   39 o   4.4529   1.0870   21.387   10.705   26.292   21.139   19.695   12.415   4.7444   1.7237   4.1614   1.3248 0.5830102 2.173973 
1 1 1   -6   27   40 o   6.5829   0.9734   51.924   11.375   47.333   21.511   53.706   13.403   6.0867   1.7011   7.0791   0.9466 -0.9924126 1.946773 
1 1 1   -6   27   41 f   7.3823   0.9377   61.822   11.860   68.446   23.297   59.505   13.779   7.3384   1.6297   7.4261   0.9277 -0.8765125E-01 1.875308 
1 1 1   -6   28    1 o   24.452   0.5064  585.394   22.088  568.025   25.747  633.807   42.986   23.804   0.5408   25.099   0.8563 -1.294865 1.012804 
1 1 1   -6   28    2 o   38.788   0.6230  1494.88   42.386  1474.32   49.118  1554.86   83.885   38.331   0.6407   39.245   1.0687 -0.9139175 1.246063 
1 1 1   -6   28    3 f   15.505   0.6281  242.427   19.437  234.395   28.139  249.756   26.879   15.255   0.9223   15.755   0.8530 -0.5000963 1.256296 
1 1 1   -6   28    4 f   27.682   0.6730  773.060   37.218  733.243   52.789  812.413   52.480   26.966   0.9788   28.397   0.9240 -1.431303 1.346072 
1 1 1   -6   28    5 o   18.866   0.6238  358.422   23.537  357.219   33.094  359.652   33.482   18.835   0.8785   18.898   0.8859 -0.6293488E-01 1.247641 
1 1 1   -6   28    6 o   5.8865   0.9812   36.889   11.441   29.812   16.372   43.644   15.995   5.3263   1.4825   6.4467   1.2856 -1.120393 1.962304 
1 1 1   -6   28    7 o   26.450   0.6625  705.508   35.027  702.997   48.769  708.183   50.340   26.404   0.9235   26.495   0.9500 -0.9081650E-01 1.324905 
1 1 1   -6   28    8 o   19.309   0.9102  375.943   35.152   0.0000   0.0000  375.943   35.152  ?   ?    19.309   0.9102      ?      ? 
1 1 1   -6   28    9 o   38.320   1.1187  1486.99   85.738   0.0000   0.0000  1486.99   85.738  ?   ?    38.320   1.1187      ?      ? 
1 1 1   -6   28   10 o   11.879   1.0117  142.576   24.036   0.0000   0.0000  142.576   24.036  ?   ?    11.879   1.0117      ?      ? 
1 1 1   -6   28   11 o   9.7319   1.0371   95.766   20.186   95.766   20.186   0.0000   0.0000   9.7319   1.0371  ?   ?       ?      ? 
1 1 1   -6   28   12 o   7.7285   1.1721   60.602   18.117   60.602   18.117   0.0000   0.0000   7.7285   1.1721  ?   ?       ?      ? 
1 1 1   -6   28   13 o   35.213   1.0333  1254.31   72.767  1254.31   72.767   0.0000   0.0000   35.213   1.0333  ?   ?       ?      ? 
1 1 1   -6   28   14 o   17.923   0.9344  324.302   33.493  324.302   33.493   0.0000   0.0000   17.923   0.9344  ?   ?       ?      ? 
1 1 1   -6   28   15 o   29.956   0.9852  907.022   59.027  907.022   59.027   0.0000   0.0000   29.956   0.9852  ?   ?       ?      ? 
1 1 1   -6   28   16 o   20.562   0.9392  427.027   38.624  427.027   38.624   0.0000   0.0000   20.562   0.9392  ?   ?       ?      ? 
1 1 1   -6   28   17 o   4.3202   1.7029   11.567   21.659   11.567   21.659   0.0000   0.0000   4.3202   1.7029  ?   ?       ?      ? 
1 1 1   -6   28   18 o   6.8748   1.7288   50.776   23.747   50.776   23.747   0.0000   0.0000   6.8748   1.7288  ?   ?       ?      ? 
1 1 1   -6   28   19 o   17.768   0.9769  319.420   34.713  319.420   34.713   0.0000   0.0000   17.768   0.9769  ?   ?       ?      ? 
1 1 1   -6   28   20 o   10.074   1.2986  103.745   26.165  103.745   26.165   0.0000   0.0000   10.074   1.2986  ?   ?       ?      ? 
1 1 1   -6   28   21 o   16.489   0.5830  254.111   17.607  325.625   33.845  227.575   20.617   17.939   0.9433   15.038   0.6855 2.900315 1.166079 
1 1 1   -6   28   22 o   8.5758   0.7923   52.714   10.857  119.854   27.738   40.567   11.798   10.822   1.2816   6.3301   0.9319 4.491434 1.584586 
1 1 1   -6   28   23 o   24.850   0.5855  597.880   27.438  702.464   49.127  550.470   33.077   26.327   0.9330   23.372   0.7076 2.955650 1.170998 
1 1 1   -6   28   24 o   15.530   0.5884  221.068   15.268  286.901   34.035  204.481   17.084   16.801   1.0129   14.259   0.5991 2.541896 1.176805 
1 1 1   -6   28   25 o   9.5909   0.7335   73.268   10.890  130.012   28.461   63.534   11.787   11.249   1.2651   7.9333   0.7429 3.315278 1.467099 
1 1 1   -6   28   26 f   19.418   0.5834  373.489   18.842  396.961   40.454  366.987   21.293   19.734   1.0250   19.102   0.5573 0.6313171 1.166720 
1 1 1   -6   28   27 o   14.659   0.6267  202.928   14.672  245.123   34.264  193.454   16.236   15.459   1.1082   13.859   0.5857 1.600196 1.253469 
1 1 1   -6   28   28 o   7.3860   1.0247   51.619   10.621   68.744   29.015   48.970   11.414   7.8293   1.8773   6.9427   0.8220 0.8866563 2.049339 
1 1 1   -6   28   29 o   11.328   0.7740  130.941   12.949  134.141   32.014  130.315   14.159   11.297   1.4169   11.360   0.6232 -0.6276989E-01 1.547933 
1 1 1   -6   28   30 o   8.7906   0.7098   78.372   12.480   0.0000   0.0000   78.372   12.480  ?   ?    8.7906   0.7098      ?      ? 
1 1 1   -6   28   31 o   11.022   0.6372  123.043   14.047   0.0000   0.0000  123.043   14.047  ?   ?    11.022   0.6372      ?      ? 
1 1 1   -6   28   32 f   10.815   0.6386  118.587   13.814   0.0000   0.0000  118.587   13.814  ?   ?    10.815   0.6386      ?      ? 
1 1 1   -6   28   33 o   8.8329   1.0297   85.319   17.371   84.463   27.304   85.901   22.515   8.6583   1.6367   9.0075   1.2498 -0.3491879 2.059355 
1 1 1   -6   28   34 o   9.6490   0.9133   99.086   17.469  118.282   25.690   82.579   23.823   10.549   1.2177   8.7494   1.3614 1.799203 1.826560 
1 1 1   -6   28   35 o   8.6496   0.9416   84.553   15.229   71.813   23.765   93.428   19.837   7.8979   1.5599   9.4014   1.0550 -1.503465 1.883140 
1 1 1   -6   28   36 o   5.9018   1.0214   35.707   11.733   60.048   20.524   23.892   14.299   7.2162   1.4719   4.5874   1.4163 2.628807 2.042702 
1 1 1   -6   28   37 o   6.4789   1.0182   52.125   12.285   37.758   22.342   58.352   14.709   5.5450   1.7785   7.4128   0.9921 -1.867826 2.036498 
1 1 1   -6   28   38 o   10.584   0.6905  116.153   12.556  127.433   25.693  112.614   14.391   10.737   1.1964   10.431   0.6899 0.3062601 1.381075 
1 1 1   -6   28   39 o   10.295   0.7152  115.180   12.953  113.727   24.854  115.722   15.177   10.054   1.2360   10.536   0.7202 -0.4817038 1.430499 
1 1 1   -6   28   40 o   5.7581   1.0082   42.950   10.932   32.637   22.201   46.251   12.560   4.9880   1.7720   6.5283   0.9620 -1.540300 2.016302 
1 1 1   -6   29    1 o   18.958   0.5015  365.607   16.509  370.151   19.154  352.481   32.554   19.215   0.4984   18.702   0.8704 0.5129929 1.002966 
1 1 1   -6   29    2 o   10.409   0.5253  107.517   9.1061  106.367   10.308  111.607   19.435   10.300   0.5004   10.518   0.9239 -0.2181721 1.050668 
1 1 1   -6   29    3 o   23.294   0.6484  547.565   30.192  535.495   43.076  559.222   42.331   23.037   0.9349   23.550   0.8987 -0.5128307 1.296851 
1 1 1   -6   29    4 o   5.0293   0.9965   26.013   10.663   34.739   15.516   18.204   14.678   5.7263   1.3727   4.3323   1.4449 1.393961 1.993008 
1 1 1   -6   29    5 o   21.819   0.6391  480.468   27.865  501.162   39.286  459.516   39.531   22.296   0.8810   21.341   0.9262 0.9555378 1.278257 
1 1 1   -6   29    6 o   13.423   0.6485  181.882   17.399  187.713   24.478  175.928   24.735   13.643   0.8971   13.203   0.9367 0.4402122 1.297031 
1 1 1   -6   29    7 o   22.458   0.6415  508.648   28.792  504.602   39.903  513.042   41.586   22.368   0.8920   22.548   0.9222 -0.1797276 1.282959 
1 1 1   -6   29    8 o   27.649   0.9790  772.393   54.136   0.0000   0.0000  772.393   54.136  ?   ?    27.649   0.9790      ?      ? 
1 1 1   -6   29    9 o   41.146   1.1682  1718.29   96.132   0.0000   0.0000  1718.29   96.132  ?   ?    41.146   1.1682      ?      ? 
1 1 1   -6   29   10 o   7.1056   1.3988   53.273   19.171   0.0000   0.0000   53.273   19.171  ?   ?    7.1056   1.3988      ?      ? 
1 1 1   -6   29   11 o   14.759   0.8947  219.775   26.410  219.775   26.410   0.0000   0.0000   14.759   0.8947  ?   ?       ?      ? 
1 1 1   -6   29   12 o   4.5058   1.5401   19.314   16.679   19.314   16.679   0.0000   0.0000   4.5058   1.5401  ?   ?       ?      ? 
1 1 1   -6   29   13 o   28.004   0.9387  792.105   52.577  792.105   52.577   0.0000   0.0000   28.004   0.9387  ?   ?       ?      ? 
1 1 1   -6   29   14 o   20.081   0.6568  406.565   26.333  395.888   36.026  418.814   38.586   19.802   0.9096   20.359   0.9476 -0.5570641 1.313558 
1 1 1   -6   29   15 o   24.274   0.6873  596.806   33.283  613.224   45.887  578.579   48.349   24.638   0.9312   23.910   1.0110 0.7276878 1.374552 
1 1 1   -6   29   16 o   24.861   0.7022  625.238   34.801  622.022   47.285  629.038   51.405   24.803   0.9532   24.919   1.0314 -0.1161213 1.404441 
1 1 1   -6   29   17 o   33.448   0.7571  1133.81   50.565  1108.58   69.268  1162.59   73.985   33.061   1.0476   33.836   1.0933 -0.7745705 1.514175 
1 1 1   -6   29   18 o   19.004   0.7252  365.336   27.452  357.142   37.033  375.330   40.900   18.777   0.9861   19.230   1.0635 -0.4522285 1.450302 
1 1 1   -6   29   19 o   4.6562   1.2755   15.408   16.971   17.856   23.444   12.712   24.599   4.7547   1.7986   4.5576   1.8090 0.1971130 2.550972 
1 1 1   -6   29   20 o   30.132   0.7528  925.675   45.182  958.000   61.866  888.729   66.141   30.723   1.0068   29.540   1.1195 1.182903 1.505657 
1 1 1   -6   29   21 f   4.5007   1.7709   13.389   23.385   13.389   23.385   0.0000   0.0000   4.5007   1.7709  ?   ?       ?      ? 
1 1 1   -6   29   22 f   8.8760   0.7640   67.030   10.766  103.956   26.603   59.797   11.773   10.055   1.3228   7.6967   0.7648 2.358521 1.527998 
1 1 1   -6   29   23 f   3.7054   0.9706   12.435   7.1525  -9.0139   25.630   14.247   7.4485   3.7298   1.6696   3.6811   0.9901 0.4873943E-01 1.941142 
1 1 1   -6   29   24 o   9.0334   0.8559   78.359   11.473   92.276   29.199   75.818   12.476   9.4005   1.5530   8.6663   0.7198 0.7342167 1.711751 
1 1 1   -6   29   25 o   24.974   0.5890  600.883   27.628  725.104   50.101  546.598   33.120   26.689   0.9386   23.260   0.7120 3.429626 1.178069 
1 1 1   -6   29   26 o   17.038   0.6088  270.413   18.744  355.067   37.027  241.244   21.735   18.632   0.9937   15.444   0.7037 3.187764 1.217598 
1 1 1   -6   29   27 o   18.667   0.6243  351.511   20.797  363.608   39.925  347.006   24.364   18.806   1.0615   18.528   0.6575 0.2774467 1.248623 
1 1 1   -6   29   28 o   16.419   0.6641  281.305   18.779  265.147   37.122  286.862   21.770   15.995   1.1604   16.842   0.6463 -0.8469429 1.328239 
1 1 1   -6   29   29 o   27.801   0.6264  779.930   32.378  822.954   58.221  760.666   38.958   28.232   1.0311   27.369   0.7117 0.8630657 1.252890 
1 1 1   -6   29   30 o   11.463   0.6992  133.503   16.030   0.0000   0.0000  133.503   16.030  ?   ?    11.463   0.6992      ?      ? 
1 1 1   -6   29   31 o   10.133   0.7261  104.613   14.716   0.0000   0.0000  104.613   14.716  ?   ?    10.133   0.7261      ?      ? 
1 1 1   -6   29   32 o   8.2287   0.8194   69.516   13.485   0.0000   0.0000   69.516   13.485  ?   ?    8.2287   0.8194      ?      ? 
1 1 1   -6   29   33 f   6.4140   1.2801   44.357   16.554   66.777   28.868   33.372   20.207   7.4351   1.9259   5.3929   1.6868 2.042147 2.560119 
1 1 1   -6   29   34 o   5.5375   1.1566   39.332   15.228   10.840   27.818   51.525   18.197   4.3454   1.8432   6.7297   1.3977 -2.384323 2.313222 
1 1 1   -6   29   35 o   5.2368   1.1922   30.744   12.676   34.950   26.759   29.527   14.393   5.4075   1.9428   5.0660   1.3821 0.3415837 2.384313 
1 1 1   -6   29   36 o   3.6586   0.9698   11.486   11.078 -18.7330   22.126   21.595   12.797   2.9633   1.4031   4.3539   1.3392 -1.390582 1.939591 
1 1 1   -6   29   37 o   6.6592   1.0298   48.775   12.406   64.697   23.138   42.350   14.698   7.2439   1.6357   6.0744   1.2514 1.169475 2.059555 
1 1 1   -6   29   38 o   9.6003   0.7127   94.097   11.814  112.894   24.460   88.379   13.492   10.008   1.2220   9.1927   0.7338 0.8153553 1.425439 
1 1 1   -6   30    1 o   8.4274   0.6014   76.196   8.0960   79.652   9.1649   63.918   17.275   8.9118   0.5142   7.9431   1.0874 0.9686918 1.202859 
1 1 1   -6   30    2 o   13.472   0.4796  169.809   11.036  159.300   12.492  207.158   23.551   12.604   0.4956   14.340   0.8212 -1.735254 0.9591271 
1 1 1   -6   30    3 o   4.1308   1.0138   15.430   10.262   19.377   15.214   12.135   13.901   4.4460   1.4705   3.8156   1.3960 0.6303527 2.027620 
1 1 1   -6   30    4 o   28.454   0.6884  818.254   39.169  804.088   55.504  832.308   55.284   28.205   0.9839   28.702   0.9631 -0.4970913 1.376813 
1 1 1   -6   30    5 o   4.1578   1.0340   15.534   10.752   18.980   15.167   12.054   15.244   4.4121   1.4686   3.9035   1.4558 0.5086553 2.067912 
1 1 1   -6   30    6 o   33.546   0.7345  1139.27   49.262  1152.36   68.977  1125.65   70.377   33.749   1.0219   33.343   1.0554 0.4063263 1.469033 
1 1 1   -6   30    7 f   14.898   0.9326  224.132   27.787   0.0000   0.0000  224.132   27.787  ?   ?    14.898   0.9326      ?      ? 
1 1 1   -6   30    8 o   5.0313   1.5514   26.055   17.162   0.0000   0.0000   26.055   17.162  ?   ?    5.0313   1.5514      ?      ? 
1 1 1   -6   30    9 o   25.867   0.9709  676.379   50.229   0.0000   0.0000  676.379   50.229  ?   ?    25.867   0.9709      ?      ? 
1 1 1   -6   30   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   30   11 o   3.5097   1.4151   5.9310   15.296   5.9310   15.296   0.0000   0.0000   3.5097   1.4151  ?   ?       ?      ? 
1 1 1   -6   30   12 o   30.362   0.9735  932.412   59.116  932.412   59.116   0.0000   0.0000   30.362   0.9735  ?   ?       ?      ? 
1 1 1   -6   30   13 o   4.3002   1.5180   16.859   16.267   16.859   16.267   0.0000   0.0000   4.3002   1.5180  ?   ?       ?      ? 
1 1 1   -6   30   14 o   28.812   0.7017  840.619   40.330  838.067   55.086  843.567   59.207   28.777   0.9571   28.846   1.0263 -0.6869125E-01 1.403306 
1 1 1   -6   30   15 o   9.8216   1.0016   98.129   18.210   61.103   23.948  148.890   28.040   7.5486   1.6337   12.095   1.1592 -4.546103 2.003153 
1 1 1   -6   30   16 o   16.460   0.7314  273.302   23.988  257.670   32.262  292.631   35.875   15.942   1.0118   16.979   1.0565 -1.036692 1.462845 
1 1 1   -6   30   17 o   19.124   0.7174  369.452   27.332  353.178   36.774  389.539   40.855   18.663   0.9852   19.584   1.0431 -0.9209213 1.434780 
1 1 1   -6   30   18 o   19.088   0.7262  366.503   27.575  322.453   37.038  421.284   41.304   17.810   1.0398   20.365   1.0141 -2.555315 1.452430 
1 1 1   -6   30   19 o   33.183   0.7646  1117.28   50.645  1051.82   69.124  1193.13   74.412   32.140   1.0754   34.225   1.0871 -2.084206 1.529116 
1 1 1   -6   30   20 o   24.227   0.7283  595.938   35.117  584.863   47.198  609.673   52.561   23.994   0.9835   24.461   1.0744 -0.4666405 1.456604 
1 1 1   -6   30   21 o   42.679   0.8647  1867.23   73.732  1830.30  101.553  1908.40  107.224   42.252   1.2017   43.107   1.2437 -0.8543854 1.729446 
1 1 1   -6   30   22 f   9.2472   1.0591   90.346   19.097   98.165   26.999   82.517   27.015   9.7358   1.3866   8.7586   1.6012 0.9771700 2.118106 
1 1 1   -6   30   23 o   22.556   0.5888  486.430   25.236  612.215   44.889  428.306   30.514   24.533   0.9149   20.579   0.7414 3.953083 1.177560 
1 1 1   -6   30   24 o   7.5084   0.9637   55.119   9.7677   66.807   27.155   53.382   10.468   7.7539   1.7876   7.2629   0.7207 0.4910388 1.927436 
1 1 1   -6   30   25 o   4.2383   1.0416   16.448   7.3494   10.116   26.658   16.969   7.6457   4.4812   1.8450   3.9954   0.9672 0.4857862 2.083106 
1 1 1   -6   30   26 o   18.316   0.5776  312.134   17.650  396.710   39.235  290.677   19.762   19.660   0.9979   16.973   0.5822 2.686619 1.155259 
1 1 1   -6   30   27 o   5.4267   1.0401   32.033   8.5079   25.717   26.554   32.756   8.9814   5.1830   1.9237   5.6705   0.7919 -0.4875035 2.080295 
1 1 1   -6   30   28 o   3.1332   0.9718   2.8962   8.1155 -12.0559   25.616   4.5645   8.5563   3.5558   1.6226   2.7106   1.0697 0.8452015 1.943500 
1 1 1   -6   30   29 o   2.2891   1.0137  -2.5335   9.1902   0.0000   0.0000  -2.5335   9.1902  ?   ?    2.2891   1.0137      ?      ? 
1 1 1   -6   30   30 o   4.1534   1.2152   18.630   10.737   0.0000   0.0000   18.630   10.737  ?   ?    4.1534   1.2152      ?      ? 
1 1 1   -6   30   31 o   11.130   0.7106  126.516   15.817   0.0000   0.0000  126.516   15.817  ?   ?    11.130   0.7106      ?      ? 
1 1 1   -6   30   32 f   8.7783   0.9753   84.098   12.805   86.950   29.548   83.439   14.208   8.5612   1.7836   8.9955   0.7897 -0.4342651 1.950612 
1 1 1   -6   30   33 o   4.1225   1.1354   13.425   10.448   21.538   26.800   11.971   11.346   4.7424   1.8863   3.5026   1.2643 1.239729 2.270832 
1 1 1   -6   30   34 f   12.197   0.9010  161.156   21.820  185.431   33.341  142.971   28.857   12.981   1.2843   11.414   1.2641 1.566350 1.802035 
1 1 1   -6   30   35 o   15.482   0.8466  260.899   25.763  331.330   38.344  202.940   34.783   17.482   1.0967   13.482   1.2900 3.999312 1.693141 
1 1 1   -6   30   36 o   16.538   1.1478  301.464   37.963  301.464   37.963   0.0000   0.0000   16.538   1.1478  ?   ?       ?      ? 
1 1 1   -6   30   37 o   10.910   0.8645  126.988   17.997  163.152   31.695  109.779   21.863   11.864   1.3357   9.9561   1.0980 1.908159 1.729083 
1 1 1   -6   31    1 o   15.742   0.4703  230.393   13.019  212.094   14.908  289.191   26.724   14.541   0.5126   16.944   0.7886 -2.402892 0.9405634 
1 1 1   -6   31    2 o   24.774   0.5688  610.191   26.974  590.944   33.353  646.584   45.863   24.242   0.6879   25.306   0.9062 -1.064238 1.137686 
1 1 1   -6   31    3 o   19.786   0.6423  395.429   25.407  389.452   36.279  401.182   35.592   19.636   0.9238   19.936   0.8926 -0.3000851 1.284601 
1 1 1   -6   31    4 o   13.890   0.6610  195.126   18.341  185.656   26.067  204.411   25.811   13.552   0.9618   14.228   0.9070 -0.6765413 1.322010 
1 1 1   -6   31    5 o   15.040   0.6464  228.435   19.443  227.148   27.334  229.753   27.661   14.997   0.9113   15.082   0.9170 -0.8485317E-01 1.292838 
1 1 1   -6   31    6 o   31.175   0.7154  983.968   44.590  987.201   62.392  980.593   63.749   31.232   0.9989   31.117   1.0243 0.1142941 1.430720 
1 1 1   -6   31    7 o   10.994   1.0254  122.442   22.547   0.0000   0.0000  122.442   22.547  ?   ?    10.994   1.0254      ?      ? 
1 1 1   -6   31    8 o   14.822   0.9606  222.254   28.477   0.0000   0.0000  222.254   28.477  ?   ?    14.822   0.9606      ?      ? 
1 1 1   -6   31    9 o   33.420   1.0662  1133.40   71.267   0.0000   0.0000  1133.40   71.267  ?   ?    33.420   1.0662      ?      ? 
1 1 1   -6   31   10 o   14.780   0.8978  220.786   26.539  220.786   26.539   0.0000   0.0000   14.780   0.8978  ?   ?       ?      ? 
1 1 1   -6   31   11 o   9.4313   1.0651   90.290   20.092   90.290   20.092   0.0000   0.0000   9.4313   1.0651  ?   ?       ?      ? 
1 1 1   -6   31   12 o   16.480   0.8799  274.417   29.002  274.417   29.002   0.0000   0.0000   16.480   0.8799  ?   ?       ?      ? 
1 1 1   -6   31   13 f   11.101   0.7571  123.986   16.690  105.367   22.511  146.715   24.872   10.179   1.1058   12.024   1.0343 -1.844829 1.514123 
1 1 1   -6   31   14 f   19.971   0.6640  403.281   26.402  396.374   35.567  411.759   39.404   19.791   0.8986   20.150   0.9778 -0.3585606 1.327939 
1 1 1   -6   31   15 o   15.522   0.7188  244.804   21.942  245.015   28.570  244.500   34.261   15.552   0.9185   15.491   1.1058 0.6101418E-01 1.437553 
1 1 1   -6   31   16 o   29.125   0.7340  862.882   42.604  865.286   57.905  860.045   62.906   29.191   0.9918   29.060   1.0824 0.1308022 1.468079 
1 1 1   -6   31   17 o   12.976   0.8336  172.839   21.441  177.659   28.737  166.786   32.203   13.202   1.0883   12.750   1.2629 0.4521055 1.667135 
1 1 1   -6   31   18 o   4.7260   1.2562   16.490   17.079   29.415   22.911   0.3249   25.623   5.3886   1.8053   4.0634   1.7474 1.325170 2.512465 
1 1 1   -6   31   19 o   17.043   0.7612  297.522   25.650  303.665   34.030  289.440   39.030   17.275   0.9849   16.810   1.1609 0.4656773 1.522452 
1 1 1   -6   31   20 f   7.1176   1.2744   55.664   18.177   50.778   25.220   60.945   26.222   6.7922   1.8198   7.4429   1.7846 -0.6506491 2.548845 
1 1 1   -6   31   21 o   5.2881   1.2486   26.420   16.984   6.2951   24.637   44.643   23.444   4.2092   1.7568   6.3670   1.7746 -2.157803 2.497144 
1 1 1   -6   31   22 o   12.910   0.8222  171.995   21.224  175.141   29.954  168.824   30.078   13.033   1.1491   12.787   1.1761 0.2463512 1.644327 
1 1 1   -6   31   23 o   12.840   0.8548  172.031   21.715  199.553   30.651  144.300   30.768   13.917   1.1012   11.763   1.3078 2.153311 1.709671 
1 1 1   -6   31   24 o   12.049   0.6415  130.011   12.309  180.704   29.676  119.477   13.528   13.223   1.1221   10.875   0.6220 2.348098 1.282996 
1 1 1   -6   31   25 o   11.234   0.6456  100.160   11.537  184.176   29.146   84.550   12.563   13.336   1.0927   9.1311   0.6879 4.205381 1.291229 
1 1 1   -6   31   26 o   6.1469   1.0167   31.230   8.6086   57.100   26.191   28.097   9.1150   7.0560   1.8377   5.2378   0.8701 1.818268 2.033310 
1 1 1   -6   31   27 o   6.0594   1.0326   47.596   9.1127   23.268   27.812   50.522   9.6451   5.0665   1.9488   7.0522   0.6838 -1.985644 2.065287 
1 1 1   -6   31   28 o   6.0954   1.0387   41.280   8.9701   37.972   26.429   41.710   9.5362   5.7979   1.9389   6.3929   0.7458 -0.5950103 2.077443 
1 1 1   -6   31   29 o   15.610   0.5538  246.731   17.289   0.0000   0.0000  246.731   17.289  ?   ?    15.610   0.5538      ?      ? 
1 1 1   -6   31   30 o   7.5334   0.7121   58.091   10.729   0.0000   0.0000   58.091   10.729  ?   ?    7.5334   0.7121      ?      ? 
1 1 1   -6   31   31 o   8.0035   0.7083   65.836   11.337   0.0000   0.0000   65.836   11.337  ?   ?    8.0035   0.7083      ?      ? 
1 1 1   -6   31   32 o   4.1151   1.1057   12.834   9.5954   26.397   24.793   10.444   10.406   4.9140   1.8518   3.3162   1.2087 1.597798 2.211377 
1 1 1   -6   31   33 o   9.2390   0.9235   91.925   12.990  101.250   29.647   89.710   14.452   9.1864   1.6754   9.2916   0.7777 -0.1052151 1.847057 
1 1 1   -6   31   34 o   4.2125   1.1042   17.538   9.5548   19.316   27.011   17.283   10.215   4.5097   1.8570   3.9153   1.1951 0.5944543 2.208330 
1 1 1   -6   31   35 o   4.2402   1.1853   11.006   13.391   38.774   27.166   2.0937   15.390   5.3916   1.9547   3.0889   1.3412 2.302754 2.370626 
1 1 1   -6   31   36 o   6.7931   1.1980   52.867   14.817   80.726   28.925   42.955   17.253   7.6914   1.8931   5.8948   1.4688 1.796654 2.396048 
1 1 1   -6   32    1 o   8.9519   0.5492   77.103   8.1693   74.346   9.1881   87.505   17.849   8.6062   0.5338   9.2977   0.9599 -0.6915655 1.098315 
1 1 1   -6   32    2 o   15.505   0.6395  242.978   19.823  251.097   28.196  235.042   27.875   15.763   0.8944   15.247   0.9141 0.5158377 1.278902 
1 1 1   -6   32    3 o   6.6317   0.9631   46.599   12.322   46.826   18.083   46.402   16.836   6.6376   1.4059   6.6259   1.3168 0.1164532E-01 1.926292 
1 1 1   -6   32    4 o   16.658   0.6502  280.616   21.660  277.153   30.609  284.090   30.654   16.554   0.9245   16.762   0.9144 -0.2079182 1.300345 
1 1 1   -6   32    5 o   10.094   0.7532  104.250   14.979   83.358   21.065  125.618   21.304   9.0484   1.1640   11.140   0.9562 -2.091575 1.506430 
1 1 1   -6   32    6 o   18.092   0.6480  331.217   23.428  336.850   32.663  325.248   33.621   18.255   0.8946   17.928   0.9377 0.3265800 1.295974 
1 1 1   -6   32    7 o   5.3919   1.5240   30.827   17.164   0.0000   0.0000   30.827   17.164  ?   ?    5.3919   1.5240      ?      ? 
1 1 1   -6   32    8 f   13.906   0.9871  196.026   27.453   0.0000   0.0000  196.026   27.453  ?   ?    13.906   0.9871      ?      ? 
1 1 1   -6   32    9 o   11.884   1.0544  143.521   25.060   0.0000   0.0000  143.521   25.060  ?   ?    11.884   1.0544      ?      ? 
1 1 1   -6   32   10 o   5.2924   1.5018   29.750   16.633   29.750   16.633   0.0000   0.0000   5.2924   1.5018  ?   ?       ?      ? 
1 1 1   -6   32   11 o   23.523   0.9105  560.448   42.836  560.448   42.836   0.0000   0.0000   23.523   0.9105  ?   ?       ?      ? 
1 1 1   -6   32   12 o   11.781   0.9751  140.862   22.976  140.862   22.976   0.0000   0.0000   11.781   0.9751  ?   ?       ?      ? 
1 1 1   -6   32   13 o   8.5355   0.9604   79.766   15.209   99.017   20.474   56.059   22.720   9.8658   1.0376   7.2052   1.6165 2.660633 1.920820 
1 1 1   -6   32   14 o   8.4557   0.9357   73.508   15.223   57.578   20.367   93.676   22.916   7.3464   1.4376   9.5650   1.1979 -2.218547 1.871300 
1 1 1   -6   32   15 o   13.170   0.7726  174.033   19.899  163.467   25.285  191.223   32.252   12.676   0.9973   13.664   1.1802 -0.9876738 1.545143 
1 1 1   -6   32   16 o   19.318   0.7195  378.517   27.567  367.694   36.478  392.928   42.093   19.018   0.9590   19.619   1.0727 -0.6014404 1.438943 
1 1 1   -6   32   17 o   9.0427   1.0903   86.461   19.024   85.424   24.979   87.893   29.355   9.0797   1.3756   9.0058   1.6919 0.7387161E-01 2.180548 
1 1 1   -6   32   18 o   25.484   0.7305  664.119   37.061  666.001   50.147  661.854   55.016   25.551   0.9813   25.417   1.0823 0.1339092 1.460904 
1 1 1   -6   32   19 o   4.8289   1.2348   18.018   16.783   36.640   23.494  -1.3857   23.982   5.8184   1.8186   3.8394   1.6707 1.979032 2.469554 
1 1 1   -6   32   20 o   21.244   0.7171  462.047   30.438  450.584   41.961  474.778   44.220   20.973   1.0003   21.515   1.0277 -0.5415878 1.434140 
1 1 1   -6   32   21 o   5.0053   1.2528   24.413   16.103   14.539   24.243   32.209   21.541   4.5384   1.7976   5.4722   1.7454 -0.9338222 2.505522 
1 1 1   -6   32   22 o   7.0004   1.2182   55.271   17.171   42.796   24.531   67.256   24.044   6.1866   1.8440   7.8141   1.5925 -1.627508 2.436479 
1 1 1   -6   32   23 o   13.617   0.8180  192.923   22.086  161.785   30.636  226.620   31.869   12.437   1.2316   14.796   1.0769 -2.359303 1.636076 
1 1 1   -6   32   24 o   8.6829   1.1064   83.667   18.487   65.694   26.486  100.740   25.815   7.5985   1.7749   9.7673   1.3215 -2.168803 2.212837 
1 1 1   -6   32   25 o   19.586   0.5513  354.261   18.740  469.847   39.602  320.911   21.272   21.366   0.9268   17.806   0.5973 3.559870 1.102578 
1 1 1   -6   32   26 o   18.497   0.5633  318.567   17.908  414.565   38.264  291.642   20.264   20.027   0.9553   16.966   0.5972 3.060375 1.126612 
1 1 1   -6   32   27 o   6.6271   1.0134   47.644   8.9822   48.843   26.169   47.484   9.5632   6.4309   1.9017   6.8234   0.7008 -0.3924632 2.026700 
1 1 1   -6   32   28 o   5.4286   1.0636   28.191   8.1372   38.069   26.960   27.201   8.5353   5.7215   1.9581   5.1357   0.8310 0.5857625 2.127105 
1 1 1   -6   32   29 o   3.8360   1.0159   16.080   7.9174   0.0000   0.0000   16.080   7.9174  ?   ?    3.8360   1.0159      ?      ? 
1 1 1   -6   32   30 o   10.564   0.6109  113.995   12.906   0.0000   0.0000  113.995   12.906  ?   ?    10.564   0.6109      ?      ? 
1 1 1   -6   32   31 f   11.403   0.7034  115.919   13.574  184.201   30.599   99.190   15.146   13.026   1.1745   9.7792   0.7744 3.247077 1.406824 
1 1 1   -6   32   32 o   6.2833   1.0700   34.082   10.307   73.880   27.127   27.368   11.143   7.6480   1.8029   4.9186   1.1528 2.729449 2.139962 
1 1 1   -6   32   33 f   9.2374   0.9808  104.747   12.758   87.306   29.460  108.772   14.153   8.2333   1.8358   10.242   0.6910 -2.008182 1.961578 
1 1 1   -6   32   34 o   8.1433   0.9904   73.413   10.937   85.450   29.022   71.421   11.808   8.0193   1.8476   8.2674   0.7141 -0.2481508 1.980770 
1 1 1   -6   33    1 o   12.662   0.5029  151.058   10.863  142.281   12.299  182.183   23.161   11.903   0.5166   13.420   0.8629 -1.516507 1.005768 
1 1 1   -6   33    2 o   9.6877   0.7198   95.500   13.924  100.515   19.559   90.346   19.827   9.9512   0.9828   9.4242   1.0519 0.5269394 1.439579 
1 1 1   -6   33    3 o   11.277   0.7073  129.450   15.836  110.489   22.164  149.225   22.635   10.420   1.0636   12.134   0.9327 -1.713831 1.414621 
1 1 1   -6   33    4 o   29.667   0.7130  894.229   42.294  869.658   59.737  918.924   59.890   29.252   1.0211   30.082   0.9955 -0.8291092 1.426011 
1 1 1   -6   33    5 o   15.287   0.6654  236.937   20.344  236.918   28.648  236.956   28.896   15.287   0.9370   15.287   0.9451 0.5598068E-03 1.330876 
1 1 1   -6   33    6 o   7.6743   0.9036   61.269   13.549   61.838   18.626   60.629   19.744   7.7760   1.1977   7.5726   1.3533 0.2033629 1.807173 
1 1 1   -6   33    7 o   14.198   0.9957  204.783   28.275   0.0000   0.0000  204.783   28.275  ?   ?    14.198   0.9957      ?      ? 
1 1 1   -6   33    8 o   12.598   1.0427  161.507   26.270   0.0000   0.0000  161.507   26.270  ?   ?    12.598   1.0427      ?      ? 
1 1 1   -6   33    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   33   10 o   26.458   0.9403  710.618   49.757  710.618   49.757   0.0000   0.0000   26.458   0.9403  ?   ?       ?      ? 
1 1 1   -6   33   11 o   5.8736   1.4908   37.189   17.542   37.189   17.542   0.0000   0.0000   5.8736   1.4908  ?   ?       ?      ? 
1 1 1   -6   33   12 o   17.702   0.8945  317.914   31.669  317.914   31.669   0.0000   0.0000   17.702   0.8945  ?   ?       ?      ? 
1 1 1   -6   33   13 o   25.266   0.6879  648.226   34.651  631.517   46.926  668.259   51.383   24.923   0.9414   25.609   1.0032 -0.6862869 1.375768 
1 1 1   -6   33   14 o   17.620   0.7008  310.618   24.443  275.843   31.901  360.056   38.037   16.455   0.9693   18.784   1.0125 -2.329082 1.401683 
1 1 1   -6   33   15 o   8.9582   0.9915   80.112   16.931   63.335   21.279  109.056   27.950   7.6779   1.4386   10.238   1.3650 -2.560443 1.983100 
1 1 1   -6   33   16 o   11.123   0.8562  128.962   18.345  132.102   23.225  123.753   29.916   11.357   1.0225   10.889   1.3737 0.4678707 1.712446 
1 1 1   -6   33   17 o   17.565   0.7369  315.948   25.708  310.600   34.276  322.826   38.869   17.420   0.9838   17.710   1.0974 -0.2899075 1.473796 
1 1 1   -6   33   18 o   16.803   0.7378  290.968   24.713  305.018   34.199  275.612   35.753   17.251   0.9912   16.355   1.0930 0.8955326 1.475524 
1 1 1   -6   33   19 o   19.342   0.7203  384.685   27.819  388.282   38.378  380.703   40.382   19.454   0.9864   19.231   1.0499 0.2231522 1.440598 
1 1 1   -6   33   20 o   8.5824   1.0865   80.748   17.988   64.787   25.632   96.236   25.250   7.5947   1.7266   9.5701   1.3192 -1.975434 2.172904 
1 1 1   -6   33   21 o   16.765   0.7509  290.898   25.161  288.486   34.885  293.513   36.324   16.702   1.0443   16.828   1.0793 -0.1259899 1.501808 
1 1 1   -6   33   22 o   6.1281   1.2482   41.099   17.309   62.906   24.933   20.814   24.047   7.4566   1.7085   4.7996   1.8202 2.656998 2.496391 
1 1 1   -6   33   23 o   9.1121   1.0732   90.958   19.042   83.608   27.236   97.985   26.633   8.6418   1.6357   9.5825   1.3897 -0.9406033 2.146325 
1 1 1   -6   33   24 o   7.7692   1.1513   69.347   18.182  106.559   25.990   33.679   25.445   10.012   1.2980   5.5266   1.9018 4.485188 2.302555 
1 1 1   -6   33   25 o   8.9579   1.1145   91.078   18.950  122.102   27.053   61.190   26.553   10.706   1.2634   7.2096   1.8364 3.496478 2.229059 
1 1 1   -6   33   26 o   4.2065   1.1535  -1.1717   16.675   37.562   25.104 -31.7527   22.306   5.6795   1.8895   2.7334   1.3238 2.946089 2.307047 
1 1 1   -6   33   27 o   6.1283   1.0994   37.606   10.693   54.655   26.880   34.401   11.655   6.6420   1.9170   5.6146   1.0771 1.027477 2.198879 
1 1 1   -6   33   28 f   2.6659   1.0098   5.7815   7.3953   0.0000   0.0000   5.7815   7.3953  ?   ?    2.6659   1.0098      ?      ? 
1 1 1   -6   33   29 o   10.936   0.5999  122.232   13.122   0.0000   0.0000  122.232   13.122  ?   ?    10.936   0.5999      ?      ? 
1 1 1   -6   33   30 o   4.5339   0.9451   22.503   8.2923   0.0000   0.0000   22.503   8.2923  ?   ?    4.5339   0.9451      ?      ? 
1 1 1   -6   33   31 o   4.0599   1.0879   12.525   8.3387   29.042   25.268   10.507   8.8336   4.9195   1.8657   3.2004   1.1195 1.719128 2.175823 
1 1 1   -6   33   32 o   4.6026   1.0868   22.641   8.9875   28.213   26.055   21.888   9.5752   4.8222   1.8774   4.3831   1.0954 0.4390483 2.173592 
1 1 1   -6   33   33 o   16.388   0.6056  259.266   16.486  339.847   36.848  239.098   18.434   17.567   1.0488   15.208   0.6061 2.359365 1.211295 
1 1 1   -6   34    1 o   8.6838   0.5758   72.186   8.0628   69.523   8.9671   83.429   18.423   8.3166   0.5391   9.0510   1.0177 -0.7343950 1.151695 
1 1 1   -6   34    2 o   15.908   0.6544  257.371   20.745  283.344   29.447  231.776   29.232   16.718   0.8807   15.099   0.9680 1.619046 1.308705 
1 1 1   -6   34    3 o   33.819   0.7566  1167.28   51.163  1139.08   72.282  1195.60   72.428   33.402   1.0820   34.236   1.0578 -0.8342438 1.513144 
1 1 1   -6   34    4 o   22.267   0.6717  503.897   29.911  505.829   42.192  501.945   42.411   22.312   0.9455   22.223   0.9542 0.8909035E-01 1.343339 
1 1 1   -6   34    5 o   9.4629   0.8085   93.078   14.954  114.479   21.054   71.289   21.243   10.605   0.9926   8.3209   1.2765 2.284004 1.617051 
1 1 1   -6   34    6 o   35.818   1.1118  1312.19   79.646   0.0000   0.0000  1312.19   79.646  ?   ?    35.818   1.1118      ?      ? 
1 1 1   -6   34    7 o   10.476   1.1056  112.273   23.165   0.0000   0.0000  112.273   23.165  ?   ?    10.476   1.1056      ?      ? 
1 1 1   -6   34    8 o   24.426   0.9901  607.940   48.366   0.0000   0.0000  607.940   48.366  ?   ?    24.426   0.9901      ?      ? 
1 1 1   -6   34    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   34   10 o   15.232   0.9220  236.192   28.087  236.192   28.087   0.0000   0.0000   15.232   0.9220  ?   ?       ?      ? 
1 1 1   -6   34   11 f   12.454   0.9752  158.388   24.289  158.388   24.289   0.0000   0.0000   12.454   0.9752  ?   ?       ?      ? 
1 1 1   -6   34   12 o   17.145   0.6794  300.488   23.135  302.176   31.012  298.370   34.741   17.221   0.9004   17.068   1.0177 0.1526909 1.358838 
1 1 1   -6   34   13 o   4.4882   1.0727   14.132   12.687  -1.5986   16.517   36.765   19.812   3.1851   1.3862   5.7913   1.6375 -2.606268 2.145483 
1 1 1   -6   34   14 o   14.674   0.7328  216.049   21.196  192.547   27.299  251.730   33.636   13.707   0.9958   15.641   1.0752 -1.934250 1.465505 
1 1 1   -6   34   15 o   11.565   0.8348  139.784   18.516  143.160   23.308  134.009   30.486   11.817   0.9862   11.314   1.3473 0.5035486 1.669645 
1 1 1   -6   34   16 o   15.430   0.7273  247.495   22.004  260.085   28.907  230.152   33.929   15.950   0.9062   14.910   1.1378 1.039491 1.454535 
1 1 1   -6   34   17 o   10.979   0.8160  124.110   17.819  114.622   23.736  136.362   26.973   10.511   1.1291   11.446   1.1782 -0.9351616 1.631906 
1 1 1   -6   34   18 o   8.4194   1.1019   80.123   17.688  108.664   24.778   50.467   25.258   10.192   1.2156   6.6467   1.8382 3.545346 2.203789 
1 1 1   -6   34   19 o   16.912   0.7409  296.456   24.997  300.992   34.325  291.334   36.476   17.073   1.0052   16.751   1.0888 0.3218842 1.481867 
1 1 1   -6   34   20 o   6.0400   1.2264   41.486   16.204   27.519   23.447   54.254   22.419   5.1483   1.8219   6.9316   1.6423 -1.783287 2.452889 
1 1 1   -6   34   21 o   3.8647   1.1302   0.8153   15.401   20.778   22.437 -16.9716   21.179   4.7037   1.7638   3.0257   1.4136 1.678014 2.260390 
1 1 1   -6   34   22 o   6.6473   1.1234   49.152   16.463   20.536   22.962   79.424   23.617   4.6920   1.7788   8.6025   1.3727 -3.910455 2.246858 
1 1 1   -6   34   23 o   9.2383   1.0718   95.098   18.858  122.178   27.237   70.165   26.135   10.694   1.2735   7.7826   1.7244 2.911329 2.143701 
1 1 1   -6   34   24 o   10.514   0.9621  121.069   19.819   94.588   27.867  148.174   28.193   9.2450   1.5071   11.783   1.1963 -2.538097 1.924224 
1 1 1   -6   34   25 o   9.5619   1.0648  105.340   19.152  134.491   27.026   75.930   27.146   11.161   1.2108   7.9631   1.7520 3.197575 2.129691 
1 1 1   -6   34   26 o   3.3717   1.0787 -10.2281   15.814   6.5104   24.029 -23.0178   21.004   3.9566   1.6966   2.7868   1.3328 1.169852 2.157484 
1 1 1   -6   34   27 o   4.8081   1.2860   25.091   16.894   25.034   25.294   25.137   22.701   4.8361   1.8589   4.7802   1.7777 0.5593920E-01 2.572101 
1 1 1   -6   34   28 o   3.3570   0.9761   12.294   6.9466   0.0000   0.0000   12.294   6.9466  ?   ?    3.3570   0.9761      ?      ? 
1 1 1   -6   34   29 o   9.8685   0.6148  100.162   12.135   0.0000   0.0000  100.162   12.135  ?   ?    9.8685   0.6148      ?      ? 
1 1 1   -6   34   30 o   6.0977   1.0648   43.000   9.6015   46.946   27.297   42.442   10.257   5.8473   1.9704   6.3482   0.8079 -0.5008860 2.129616 
1 1 1   -6   34   31 o   4.8131   0.9803   29.631   8.5671   15.816   25.585   31.376   9.0920   4.1956   1.7730   5.4306   0.8371 -1.235015 1.960678 
1 1 1   -6   35    1 o   5.4545   0.9902   32.155   10.986   25.364   15.394   39.202   15.682   4.8793   1.4622   6.0297   1.3356 -1.150431 1.980353 
1 1 1   -6   35    2 o   16.943   0.6629  293.348   22.385  264.558   31.553  322.522   31.762   16.089   0.9806   17.797   0.8923 -1.708284 1.325820 
1 1 1   -6   35    3 o   7.4619   0.8924   59.414   12.800   66.519   17.425   51.085   18.865   8.0479   1.0825   6.8759   1.4189 1.172000 1.784709 
1 1 1   -6   35    4 o   4.9000   0.8677   19.371   11.884 -14.3207   17.020   51.426   16.601   2.7415   1.2763   7.0584   1.1760 -4.316955 1.735464 
1 1 1   -6   35    5 o   9.3586   0.8148   91.794   14.938  109.629   20.790   72.759   21.478   10.348   1.0045   8.3691   1.2832 1.979015 1.629611 
1 1 1   -6   35    6 o   7.2376   1.4005   56.459   19.540   0.0000   0.0000   56.459   19.540  ?   ?    7.2376   1.4005      ?      ? 
1 1 1   -6   35    7 o   20.276   0.9759  420.635   39.574   0.0000   0.0000  420.635   39.574  ?   ?    20.276   0.9759      ?      ? 
1 1 1   -6   35    8 o   22.604   0.9888  523.286   44.702   0.0000   0.0000  523.286   44.702  ?   ?    22.604   0.9888      ?      ? 
1 1 1   -6   35    9 o   14.701   0.9428  220.955   27.721  220.955   27.721   0.0000   0.0000   14.701   0.9428  ?   ?       ?      ? 
1 1 1   -6   35   10 o   19.359   0.9131  382.804   35.354  382.804   35.354   0.0000   0.0000   19.359   0.9131  ?   ?       ?      ? 
1 1 1   -6   35   11 o   6.5586   1.3885   46.719   17.646   46.719   17.646   0.0000   0.0000   6.5586   1.3885  ?   ?       ?      ? 
1 1 1   -6   35   12 o   17.119   0.6863  300.853   23.363  302.272   31.465  299.109   34.877   17.188   0.9153   17.050   1.0228 0.1380539 1.372551 
1 1 1   -6   35   13 o   22.270   0.6806  507.017   30.194  483.590   40.616  535.959   45.144   21.714   0.9353   22.826   0.9889 -1.111853 1.361112 
1 1 1   -6   35   14 o   3.7742   1.0699   7.9419   12.820   15.977   16.086  -6.0457   21.225   4.1437   1.5039   3.4047   1.5221 0.7389960 2.139740 
1 1 1   -6   35   15 o   6.0436   1.1455   39.425   14.141   30.266   18.442   52.494   22.030   5.2501   1.6064   6.8370   1.6334 -1.586899 2.290971 
1 1 1   -6   35   16 o   3.9363   1.0959   10.867   12.942   16.821   16.507   1.3679   20.849   4.2141   1.5243   3.6585   1.5748 0.5555756 2.191726 
1 1 1   -6   35   17 o   10.589   0.8313  119.080   17.197  127.111   22.585  108.001   26.528   11.079   1.0193   10.098   1.3135 0.9806395 1.662565 
1 1 1   -6   35   18 o   18.953   0.6955  369.705   26.202  353.782   34.891  390.301   39.681   18.514   0.9423   19.392   1.0231 -0.8781815 1.390910 
1 1 1   -6   35   19 o   13.269   0.7973  185.310   21.071  198.559   29.342  171.203   30.277   13.794   1.0636   12.743   1.1880 1.051054 1.594512 
1 1 1   -6   35   20 f   4.4149   1.1954   15.722   15.228   26.842   22.012   5.5150   21.089   5.0120   1.7662   3.8179   1.6113 1.194161 2.390758 
1 1 1   -6   35   21 o   6.2342   1.2327   45.755   16.349   34.187   23.326   56.926   22.922   5.4645   1.8215   7.0038   1.6615 -1.539273 2.465426 
1 1 1   -6   35   22 o   5.2888   1.2595   32.176   15.745   34.933   23.129   29.794   21.496   5.4597   1.8135   5.1179   1.7484 0.3417888 2.519061 
1 1 1   -6   35   23 o   7.3325   1.2181   64.677   17.565   62.153   25.097   67.100   24.591   7.1586   1.7642   7.5064   1.6799 -0.3478227 2.436139 
1 1 1   -6   35   24 f   3.8561   1.1385   4.0645   15.366   21.362   22.827 -10.2682   20.779   4.5923   1.7657   3.1200   1.4377 1.472242 2.276978 
1 1 1   -6   35   25 o   7.2619   1.2316   64.582   17.645   63.724   25.636   65.355   24.324   7.1757   1.7918   7.3481   1.6903 -0.1724596 2.463237 
1 1 1   -6   35   26 o   5.6327   1.3129   40.374   17.162   38.797   25.195   41.738   23.441   5.5288   1.8929   5.7367   1.8198 -0.2078910 2.625771 
1 1 1   -6   35   27 o   15.341   1.1643  259.471   35.722   0.0000   0.0000  259.471   35.722  ?   ?    15.341   1.1643      ?      ? 
1 1 1   -6   35   28 o   3.5614   1.5511   4.5296   20.712   0.0000   0.0000   4.5296   20.712  ?   ?    3.5614   1.5511      ?      ? 
1 1 1   -6   35   29 o   2.1896   1.0871 -37.2985   18.283   0.0000   0.0000 -37.2985   18.283  ?   ?    2.1896   1.0871      ?      ? 
1 1 1   -6   36    1 o   16.255   0.6720  271.539   21.752  243.539   30.829  299.294   30.695   15.397   1.0011   17.114   0.8968 -1.716702 1.344063 
1 1 1   -6   36    2 o   11.722   0.7070  141.058   16.558  132.512   23.135  150.033   23.710   11.352   1.0190   12.091   0.9804 -0.7395668 1.414091 
1 1 1   -6   36    3 o   19.912   0.6709  406.195   26.711  395.349   37.495  417.373   38.063   19.639   0.9546   20.185   0.9429 -0.5456238 1.341715 
1 1 1   -6   36    4 o   6.7836   0.9489   49.183   12.590   37.417   17.387   62.152   18.254   5.8317   1.4864   7.7355   1.1799 -1.903860 1.897742 
1 1 1   -6   36    5 o   17.619   0.6816  319.396   23.952  338.090   33.398  299.598   34.370   18.172   0.9190   17.066   1.0070 1.105537 1.363246 
1 1 1   -6   36    6 o   21.592   0.9781  479.163   42.239   0.0000   0.0000  479.163   42.239  ?   ?    21.592   0.9781      ?      ? 
1 1 1   -6   36    7 o   22.013   0.9874  498.633   43.470   0.0000   0.0000  498.633   43.470  ?   ?    22.013   0.9874      ?      ? 
1 1 1   -6   36    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   36    9 o   12.097   0.9965  150.872   24.110  150.872   24.110   0.0000   0.0000   12.097   0.9965  ?   ?       ?      ? 
1 1 1   -6   36   10 o   18.830   0.9163  364.025   34.506  364.025   34.506   0.0000   0.0000   18.830   0.9163  ?   ?       ?      ? 
1 1 1   -6   36   11 o   11.830   0.9867  144.348   23.344  144.348   23.344   0.0000   0.0000   11.830   0.9867  ?   ?       ?      ? 
1 1 1   -6   36   12 o   19.005   0.6809  371.237   25.730  362.672   34.410  382.099   38.752   18.784   0.9159   19.226   1.0078 -0.4417496 1.361832 
1 1 1   -6   36   13 o   12.087   0.7465  150.626   17.961  141.049   24.025  162.759   27.044   11.666   1.0297   12.509   1.0810 -0.8432302 1.492954 
1 1 1   -6   36   14 o   5.6320   1.0900   36.925   13.313   48.003   17.344   21.034   20.772   6.6100   1.3574   4.6541   1.7059 1.955943 2.180050 
1 1 1   -6   36   15 o   15.189   0.7112  240.600   21.363  248.039   28.464  231.003   32.327   15.506   0.9178   14.873   1.0868 0.6332979 1.422486 
1 1 1   -6   36   16 o   11.298   0.7898  133.434   17.559  131.061   22.808  136.887   27.512   11.221   1.0163   11.375   1.2093 -0.1540937 1.579660 
1 1 1   -6   36   17 o   3.7899   1.0559   4.9679   12.442  -7.4097   16.061   23.547   19.677   2.8440   1.2928   4.7359   1.6698 -1.891908 2.111722 
1 1 1   -6   36   18 o   9.7223   0.9432  107.501   16.834  125.922   22.057   81.800   26.053   10.974   1.0050   8.4708   1.5963 2.502843 1.886351 
1 1 1   -6   36   19 o   14.590   0.7421  223.817   21.579  214.843   29.112  234.761   32.147   14.288   1.0187   14.891   1.0794 -0.6022940 1.484252 
1 1 1   -6   36   20 o   7.1367   1.1139   60.903   16.725   93.167   23.615   28.437   23.689   9.2423   1.2776   5.0312   1.8252 4.211089 2.227875 
1 1 1   -6   36   21 o   3.9150   1.1443   8.2476   15.056  -2.1587   21.395   18.455   21.190   3.4487   1.5359   4.3813   1.6966 -0.9326108 2.288581 
1 1 1   -6   36   22 f   3.7159   1.1068   4.5506   14.710  -8.5522   21.323   16.449   20.319   3.2120   1.4713   4.2199   1.6538 -1.007872 2.213512 
1 1 1   -6   36   23 o   6.9194   1.2334   59.427   17.287   71.133   24.482   47.788   24.413   7.6907   1.6417   6.1481   1.8411 1.542624 2.466740 
1 1 1   -6   36   24 o   6.2751   1.2432   49.756   17.406   71.603   24.802   28.554   24.434   7.6331   1.6710   4.9172   1.8412 2.715895 2.486444 
1 1 1   -6   36   25 o   4.5723   1.2400   23.459   15.932   25.977   22.418   20.889   22.646   4.7083   1.7635   4.4363   1.7436 0.2720604 2.479983 
1 1 1   -6   36   26 o   5.7090   1.2327   42.404   16.407   25.337   23.474   58.704   22.941   4.6414   1.7889   6.7766   1.6965 -2.135265 2.465461 
1 1 1   -6   36   27 o   4.8190   1.7841   29.727   22.814   0.0000   0.0000   29.727   22.814  ?   ?    4.8190   1.7841      ?      ? 
1 1 1   -6   37    1 o   9.5893   0.7527   95.522   14.402  102.855   20.372   88.196   20.363   9.9714   1.0215   9.2072   1.1058 0.7641687 1.505437 
1 1 1   -6   37    2 o   18.361   0.6722  347.198   24.681  341.809   34.868  352.610   34.941   18.214   0.9572   18.507   0.9440 -0.2929935 1.344347 
1 1 1   -6   37    3 o   5.1994   1.0349   29.420   11.241   24.680   15.182   35.173   16.726   4.7699   1.4572   5.6289   1.4698 -0.8589659 2.069723 
1 1 1   -6   37    4 o   19.511   0.6729  391.473   26.220  363.018   36.310  422.478   37.901   18.761   0.9677   20.260   0.9354 -1.498472 1.345856 
1 1 1   -6   37    5 f   9.2170   0.8184   88.800   15.087   87.886   21.287   89.721   21.385   9.1682   1.1609   9.2658   1.1540 -0.9761810E-01 1.636880 
1 1 1   -6   37    6 o   27.630   1.0389  791.688   57.412   0.0000   0.0000  791.688   57.412  ?   ?    27.630   1.0389      ?      ? 
1 1 1   -6   37    7 o   12.791   1.0543  169.977   26.972   0.0000   0.0000  169.977   26.972  ?   ?    12.791   1.0543      ?      ? 
1 1 1   -6   37    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   37    9 o   5.0585   1.5301   28.294   16.800   28.294   16.800   0.0000   0.0000   5.0585   1.5301  ?   ?       ?      ? 
1 1 1   -6   37   10 o   10.284   1.0361  110.051   21.312  110.051   21.312   0.0000   0.0000   10.284   1.0361  ?   ?       ?      ? 
1 1 1   -6   37   11 o   10.891   0.7743  124.178   16.715  124.204   22.235  124.144   25.346   10.926   1.0175   10.857   1.1673 0.6917381E-01 1.548524 
1 1 1   -6   37   12 f   6.6431   1.0439   49.319   13.376   47.870   17.543   51.330   20.673   6.5658   1.3798   6.7203   1.5669 -0.1545072 2.087837 
1 1 1   -6   37   13 o   6.9776   1.0313   59.489   14.144   79.733   18.422   30.416   22.076   8.7254   1.0556   5.2298   1.7720 3.495625 2.062583 
1 1 1   -6   37   14 o   5.7569   1.1115   36.506   13.273   26.542   17.356   50.543   20.599   4.8813   1.5677   6.6325   1.5762 -1.751274 2.223070 
1 1 1   -6   37   15 o   3.1609   0.9622  -6.7435   11.642 -20.3114   15.050   13.467   18.369   2.3027   1.1083   4.0190   1.5731 -1.716303 1.924329 
1 1 1   -6   37   16 o   7.9284   0.9749   69.576   14.779   67.790   19.011   72.303   23.495   7.9347   1.1980   7.9222   1.5383 0.1248503E-01 1.949770 
1 1 1   -6   37   17 o   4.0583   1.0191   13.318   12.736   30.657   16.192 -14.8131   20.625   5.1411   1.4890   2.9755   1.3918 2.165584 2.038175 
1 1 1   -6   37   18 o   12.738   0.7669  172.348   19.386  165.725   25.679  181.126   29.562   12.497   1.0274   12.979   1.1389 -0.4824257 1.533825 
1 1 1   -6   37   19 o   5.6814   1.1609   39.204   14.009   42.940   18.447   34.115   21.530   6.0330   1.5274   5.3298   1.7487 0.7031965 2.321821 
1 1 1   -6   37   20 o   12.433   0.8246  170.830   20.066  193.417   27.215  143.925   29.703   13.474   1.0100   11.392   1.3037 2.081684 1.649102 
1 1 1   -6   37   21 o   3.3195   1.0395  -2.1123   14.072 -12.6665   20.458   7.3660   19.387   2.9826   1.3921   3.6565   1.5442 -0.6739228 2.079038 
1 1 1   -6   37   22 o   10.896   0.9133  134.576   19.674  151.804   27.409  116.267   28.256   11.732   1.1682   10.060   1.4043 1.671524 1.826698 
1 1 1   -6   37   23 o   5.8676   1.2796   45.141   16.515   44.140   23.420   46.130   23.290   5.7996   1.8163   5.9356   1.8030 -0.1359887 2.559222 
1 1 1   -6   37   24 o   3.4333   1.0749  -0.7081   14.883   12.047   22.031 -11.4157   20.186   3.9218   1.6506   2.9449   1.3773 0.9768252 2.149744 
1 1 1   -6   37   25 o   4.6647   1.2381   25.381   16.202   39.329   23.748   13.234   22.162   5.3737   1.8377   3.9557   1.6597 1.418046 2.476263 
1 1 1   -6   38    1 o   12.979   0.7466  173.335   19.226  204.570   29.284  149.672   25.489   13.995   1.0462   11.962   1.0654 2.033716 1.493221 
1 1 1   -6   38    2 o   6.9832   0.9992   52.066   13.653   69.022   21.100   39.854   17.907   8.0310   1.3137   5.9354   1.5060 2.095586 1.998472 
1 1 1   -6   38    3 o   4.2436   1.0707   17.448   11.597   22.985   16.873   12.490   15.965   4.6294   1.5492   3.8579   1.4782 0.7715101 2.141319 
1 1 1   -6   38    4 o   5.8119   1.1233   39.902   13.795   27.464   21.806   48.202   17.813   5.0458   1.7592   6.5779   1.3972 -1.532089 2.246533 
1 1 1   -6   38    5 o   12.368   0.7683  160.077   18.970  167.701   27.873  153.497   25.892   12.632   1.1032   12.103   1.0696 0.5292282 1.536634 
1 1 1   -6   38    6 o   11.407   1.0825  136.617   24.696   0.0000   0.0000  136.617   24.696  ?   ?    11.407   1.0825      ?      ? 
1 1 1   -6   38    7 o   12.936   1.0521  175.417   27.219   0.0000   0.0000  175.417   27.219  ?   ?    12.936   1.0521      ?      ? 
1 1 1   -6   38    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   38    9 o   10.471   1.0462  115.263   21.909  115.263   21.909   0.0000   0.0000   10.471   1.0462  ?   ?       ?      ? 
1 1 1   -6   38   10 o   18.698   0.9297  364.618   34.766  364.618   34.766   0.0000   0.0000   18.698   0.9297  ?   ?       ?      ? 
1 1 1   -6   38   11 o   7.1699   1.0194   58.354   13.938   57.587   18.213   59.437   21.653   7.1814   1.3166   7.1584   1.5568 0.2300978E-01 2.038873 
1 1 1   -6   38   12 o   11.056   0.7621  127.156   16.659  107.577   21.783  154.738   25.855   10.050   1.0838   12.061   1.0718 -2.011322 1.524244 
1 1 1   -6   38   13 o   5.1533   1.0962   31.630   12.595   38.285   16.427   22.135   19.621   5.7558   1.4326   4.5508   1.6595 1.205064 2.192339 
1 1 1   -6   38   14 o   8.7095   0.9268   85.189   15.399   91.367   20.413   77.031   23.457   9.2369   1.1050   8.1822   1.4883 1.054638 1.853607 
1 1 1   -6   38   15 o   10.130   0.8225  112.369   16.281  120.107   21.447  101.845   25.011   10.641   1.0077   9.6179   1.3002 1.023450 1.645020 
1 1 1   -6   38   16 o   7.8450   1.0032   70.637   14.988   73.262   19.443   66.792   23.530   8.2079   1.1844   7.4822   1.6194 0.7257471 2.006330 
1 1 1   -6   38   17 o   5.8600   1.1477   40.037   13.742   32.315   17.557   52.249   22.078   5.1967   1.5625   6.5232   1.6815 -1.326564 2.295438 
1 1 1   -6   38   18 o   12.124   0.7971  161.527   18.995  168.337   25.097  152.394   29.065   12.532   1.0013   11.716   1.2404 0.8163452 1.594157 
1 1 1   -6   38   19 o   13.027   0.7652  182.856   19.738  171.786   25.868  198.286   30.539   12.614   1.0254   13.439   1.1362 -0.8255329 1.530457 
1 1 1   -6   38   20 o   6.5059   1.1379   52.011   14.568   48.579   19.042   56.855   22.624   6.3076   1.5260   6.7042   1.6883 -0.3966212 2.275751 
1 1 1   -6   38   21 o   6.6382   1.1064   58.798   15.936   81.260   21.056   28.680   24.382   8.4678   1.2433   4.8085   1.8306 3.659305 2.212861 
1 1 1   -6   38   22 o   4.5260   1.2203   24.311   15.515   30.774   22.106   18.036   21.781   4.8790   1.7642   4.1730   1.6865 0.7060008 2.440585 
1 1 1   -6   39    1 o   8.1993   0.8976   73.428   14.052   95.127   20.817   55.262   19.046   9.4389   1.1027   6.9598   1.4165 2.479178 1.795107 
1 1 1   -6   39    2 o   17.900   0.7158  337.829   25.584  354.780   37.495  323.061   34.997   18.308   1.0240   17.492   1.0004 0.8154430 1.431559 
1 1 1   -6   39    3 o   10.232   0.7815  111.803   15.963  120.790   22.846  103.229   22.315   10.652   1.0723   9.8108   1.1372 0.8417149 1.563087 
1 1 1   -6   39    4 o   3.9075   1.0809   13.125   12.332   6.9706   19.971   16.917   15.677   3.7369   1.5721   4.0781   1.4839 -0.3411946 2.161854 
1 1 1   -6   39    5 o   12.739   0.7648  173.017   19.460  174.083   28.257  172.055   26.840   12.757   1.1075   12.721   1.0550 0.3608131E-01 1.529553 
1 1 1   -6   39    6 o   5.7263   1.5775   38.753   18.642   0.0000   0.0000   38.753   18.642  ?   ?    5.7263   1.5775      ?      ? 
1 1 1   -6   39    7 o   6.2973   1.5455   46.620   19.321   0.0000   0.0000   46.620   19.321  ?   ?    6.2973   1.5455      ?      ? 
1 1 1   -6   39    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   39    9 o   8.7505   1.3734   85.117   24.036   85.117   24.036   0.0000   0.0000   8.7505   1.3734  ?   ?       ?      ? 
1 1 1   -6   39   10 o   5.2671   1.7472   33.190   21.472   33.190   21.472   0.0000   0.0000   5.2671   1.7472  ?   ?       ?      ? 
1 1 1   -6   39   11 o   8.4282   1.0292   81.102   16.797   96.275   24.289   67.192   23.255   9.3324   1.3013   7.5241   1.5949 1.808356 2.058415 
1 1 1   -6   39   12 o   11.019   0.8404  132.509   18.519  136.210   26.409  128.929   25.975   11.176   1.1815   10.863   1.1956 0.3136206 1.680879 
1 1 1   -6   39   13 o   11.784   0.8248  151.795   19.434  154.803   27.434  148.766   27.535   11.914   1.1514   11.653   1.1814 0.2601852 1.649650 
1 1 1   -6   39   14 o   6.6765   1.0995   55.786   15.520   30.682   22.769   77.572   21.211   5.0200   1.7933   8.3330   1.2727 -3.313035 2.199070 
1 1 1   -6   39   15 f   6.1210   1.1730   47.130   15.698   27.851   22.204   66.398   22.198   4.8236   1.7644   7.4184   1.5462 -2.594753 2.346042 
1 1 1   -6   39   16 o   8.2959   0.9299   77.122   15.184   72.710   19.606   83.732   24.000   8.0762   1.2138   8.5157   1.4091 -0.4394903 1.859861 
1 1 1   -6   39   17 o   3.7173   1.0765   9.5711   12.629   3.5554   16.259   18.720   20.052   3.2226   1.3889   4.2120   1.6450 -0.9893489 2.152955 
1 1 1   -6   39   18 o   7.3779   1.0648   66.973   15.177   71.204   19.863   61.038   23.525   7.9040   1.2565   6.8518   1.7194 1.052198 2.129616 
1 1 1   -6   39   19 o   4.4500   1.1373   24.231   13.209   28.387   16.970   17.840   21.042   4.7606   1.5520   4.1394   1.6630 0.6211843 2.274682 
1 1 1   -6   40    1 o   4.8846   0.9959   27.924   11.569   9.7692   17.313   42.571   15.551   3.6734   1.4966   6.0959   1.3142 -2.422571 1.991705 
1 1 1   -6   40    2 o   8.9470   0.8921   86.934   15.813  100.124   24.496   77.509   20.706   9.5002   1.2892   8.3938   1.2334 1.106358 1.784214 
1 1 1   -6   40    3 o   8.8238   0.8444   85.222   14.899   84.484   21.225   85.939   20.918   8.7765   1.2092   8.8711   1.1790 -0.9460449E-01 1.688843 
1 1 1   -6   40    4 o   15.675   0.7154  262.602   22.420  256.656   31.762  268.508   31.653   15.484   1.0257   15.865   0.9975 -0.3817511 1.430753 
1 1 1   -6   40    5 o   10.968   0.8241  132.280   17.899  122.611   26.492  140.401   24.278   10.519   1.2593   11.417   1.0632 -0.8984070 1.648114 
1 1 1   -6   40    6 o   3.2807   1.3945   4.3348   15.981   0.0000   0.0000   4.3348   15.981  ?   ?    3.2807   1.3945      ?      ? 
1 1 1   -6   40    7 o   13.738   1.0771  204.383   29.594   0.0000   0.0000  204.383   29.594  ?   ?    13.738   1.0771      ?      ? 
1 1 1   -6   40    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   40    9 o   13.600   1.1081  202.004   30.140  202.004   30.140   0.0000   0.0000   13.600   1.1081  ?   ?       ?      ? 
1 1 1   -6   40   10 o   4.2608   1.6634   18.756   20.495   18.756   20.495   0.0000   0.0000   4.2608   1.6634  ?   ?       ?      ? 
1 1 1   -6   40   11 o   7.4760   1.1052   68.121   15.978   65.323   23.122   70.678   22.104   7.2644   1.6314   7.6875   1.4915 -0.4231238 2.210419 
1 1 1   -6   40   12 o   4.7087   1.2053   26.642   14.565   29.434   21.514   24.280   19.791   4.8751   1.7430   4.5424   1.6651 0.3326039 2.410561 
1 1 1   -6   40   13 o   9.4506   0.9328  102.844   17.527   92.447   24.937  112.994   24.639   8.8987   1.4012   10.002   1.2316 -1.103745 1.865529 
1 1 1   -6   40   14 o   12.497   0.8083  174.084   20.179  163.673   27.834  185.618   29.298   12.096   1.1506   12.899   1.1357 -0.8029528 1.616688 
1 1 1   -6   40   15 o   6.8085   1.1617   60.039   15.985   44.386   22.507   75.972   22.706   5.7399   1.7777   7.8771   1.4960 -2.137249 2.323409 
1 1 1   -6   41    1 o   12.638   0.7508  174.026   18.927  192.124   27.522  157.786   26.072   13.285   1.0358   11.990   1.0872 1.295138 1.501628 
1 1 1   -6   41    2 o   6.7967   1.0615   54.880   14.099   73.548   21.521   40.843   18.662   7.8780   1.4181   5.7155   1.5798 2.162415 2.122927 
1 1 1   -6   41    3 o   5.1709   1.1524   33.621   13.187   33.584   20.870   33.646   17.014   5.1274   1.7229   5.2144   1.5310 -0.8699322E-01 2.304861 
1 1 1   -6   41    4 o   11.420   0.7787  144.219   17.697  156.746   24.777  131.173   25.285   11.992   1.0331   10.849   1.1653 1.143103 1.557317 
1 1 1   -6   41    5 o   4.1342   1.1157   18.682   12.786   16.349   20.052   20.281   16.599   4.0632   1.6265   4.2053   1.5274 -0.1421261 2.231302 
1 1 1   -6   41    6 o   4.9176   1.5895   30.335   17.820   0.0000   0.0000   30.335   17.820  ?   ?    4.9176   1.5895      ?      ? 
1 1 1   -6   41    7 o   8.0493   1.3415   75.204   21.596   0.0000   0.0000   75.204   21.596  ?   ?    8.0493   1.3415      ?      ? 
1 1 1   -6   41    8 o   4.7707   1.7069   28.848   20.633   28.848   20.633   0.0000   0.0000   4.7707   1.7069  ?   ?       ?      ? 
1 1 1   -6   41    9 o   9.6844   1.3216  108.840   25.598  108.840   25.598   0.0000   0.0000   9.6844   1.3216  ?   ?       ?      ? 
1 1 1   -5    0    1 o   64.564   1.1137  4184.77  143.611  4135.60  203.204  4233.84  202.990   64.182   1.5852   64.945   1.5648 -0.000000 0.000000 
1 1 1   -5    0    2 o   38.095   0.7749  1456.22   58.924  1453.77   83.646  1458.64   83.020   38.062   1.1009   38.127   1.0908 -0.000000 0.000000 
1 1 1   -5    0    3 o   19.994   0.5879  402.113   23.410  396.317   33.301  407.776   32.916   19.849   0.8423   20.138   0.8203 -0.000000 0.000000 
1 1 1   -5    0    4 o   39.408   0.7654  1557.68   60.217  1580.07   85.482  1535.61   84.841   39.691   1.0787   39.126   1.0861 -0.000000 0.000000 
1 1 1   -5    0    5 o   39.752   0.7598  1585.71   60.271  1531.71   85.612  1638.77   84.863   39.076   1.0974   40.427   1.0512 -0.000000 0.000000 
1 1 1   -5    0    6 o   23.577   0.5798  558.725   27.233  531.475   38.705  585.442   38.325   23.003   0.8439   24.152   0.7954 -0.000000 0.000000 
1 1 1   -5    0    7 o  108.577   1.7095 11846.61  370.810 11760.58  524.703 11932.44  524.107  108.181   2.4279  108.974   2.4074 -0.000000 0.000000 
1 1 1   -5    0    8 o   63.726   1.0632  4073.71  135.313  3996.37  191.431  4150.93  191.292   63.118   1.5184   64.333   1.4885 -0.000000 0.000000 
1 1 1   -5    0    9 o   53.106   0.9195  2828.63   97.524  2790.48  137.910  2866.79  137.930   52.746   1.3091   53.466   1.2916 -0.000000 0.000000 
1 1 1   -5    0   10 o   2.6438   0.8894   10.182   5.4770   12.247   7.7333   8.1034   7.7581   2.9226   1.2742   2.3650   1.2413 -0.000000 0.000000 
1 1 1   -5    0   11 o   12.961   0.5316  169.950   13.660  176.338   19.196  163.395   19.443   13.214   0.7314   12.708   0.7715 -0.000000 0.000000 
1 1 1   -5    0   12 o   40.333   0.7657  1633.14   61.661  1603.07   86.624  1664.03   87.793   39.956   1.0858   40.711   1.0800 -0.000000 0.000000 
1 1 1   -5    0   13 o   47.422   0.8573  2259.45   81.183  2252.61  114.131  2266.45  115.503   47.350   1.2070   47.494   1.2178 -0.000000 0.000000 
1 1 1   -5    0   14 o   13.475   0.5632  183.864   15.018  199.488   21.353  168.570   21.127   14.054   0.7648   12.897   0.8269 -0.000000 0.000000 
1 1 1   -5    0   15 o   15.583   0.5700  245.467   17.613  263.075   24.827  227.626   24.991   16.156   0.7724   15.009   0.8385 -0.000000 0.000000 
1 1 1   -5    0   16 o   7.0772   0.6886   52.778   9.0849   44.906   12.467   61.690   13.266   6.4562   1.0485   7.6982   0.8929 -0.000000 0.000000 
1 1 1   -5    0   17 f   20.018   0.5895  402.719   23.496  386.603   32.651  420.028   33.838   19.601   0.8364   20.435   0.8311 -0.000000 0.000000 
1 1 1   -5    0   18 o   63.827   1.0847  4089.84  138.278  4049.08  194.751  4131.28  196.367   63.506   1.5354   64.149   1.5325 -0.000000 0.000000 
1 1 1   -5    0   19 o   40.029   0.7840  1607.42   62.650  1589.82   87.801  1625.68   89.423   39.806   1.1048   40.252   1.1127 -0.000000 0.000000 
1 1 1   -5    0   20 o   33.314   1.0211  1113.79   67.888   0.0000   0.0000  1113.79   67.888   33.314   1.0211   33.314   1.0211 -0.000000 0.000000 
1 1 1   -5    0   21 o   8.1468   1.1168   70.072   17.226   0.0000   0.0000   70.072   17.226   8.1468   1.1168   8.1468   1.1168 -0.000000 0.000000 
1 1 1   -5    0   22 o   31.142   1.0039  973.549   62.378   0.0000   0.0000  973.549   62.378   31.142   1.0039   31.142   1.0039 -0.000000 0.000000 
1 1 1   -5    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    0   24 o   48.488   1.2557  2359.05  121.589  2359.05  121.589   0.0000   0.0000   48.488   1.2557   48.488   1.2557 -0.000000 0.000000 
1 1 1   -5    0   25 o   26.268   0.9542  693.270   49.980  693.270   49.980   0.0000   0.0000   26.268   0.9542   26.268   0.9542 -0.000000 0.000000 
1 1 1   -5    0   26 o   47.103   1.2415  2226.93  116.771  2226.93  116.771   0.0000   0.0000   47.103   1.2415   47.103   1.2415 -0.000000 0.000000 
1 1 1   -5    0   27 o   10.457   0.8344  113.391   16.747  129.408   24.315   98.934   23.100   11.206   1.1099   9.7067   1.2462 -0.000000 0.000000 
1 1 1   -5    0   28 f   7.2920   1.3402   62.903   16.719   62.390   21.964   63.608   25.780   7.3607   1.7160   7.2234   2.0592 -0.000000 0.000000 
1 1 1   -5    0   29 o   16.922   0.7263  292.275   24.143  313.143   32.850  267.763   35.603   17.609   0.9388   16.236   1.1083 -0.000000 0.000000 
1 1 1   -5    0   30 o   27.400   0.7181  759.177   39.017  810.700   53.802  702.020   56.667   28.400   0.9496   26.400   1.0773 -0.000000 0.000000 
1 1 1   -5    0   31 o   13.098   0.7874  175.793   20.173  176.428   27.214  175.020   30.056   13.142   1.0508   13.054   1.1730 -0.000000 0.000000 
1 1 1   -5    0   32 o   12.055   0.8438  152.036   19.482  165.271   26.230  135.751   29.096   12.709   1.0484   11.401   1.3224 -0.000000 0.000000 
1 1 1   -5    0   33 o   16.778   0.7244  286.377   23.965  293.947   32.517  277.376   35.458   17.039   0.9612   16.518   1.0840 -0.000000 0.000000 
1 1 1   -5    0   34 o   11.055   0.8716  126.723   18.576  121.694   24.937  132.992   27.843   10.816   1.1894   11.294   1.2744 -0.000000 0.000000 
1 1 1   -5    0   35 f   24.614   0.7125  612.870   34.809  632.791   47.696  590.169   50.916   25.057   0.9549   24.172   1.0578 -0.000000 0.000000 
1 1 1   -5    0   36 o   9.7150   1.0008  101.394   17.892  104.480   23.725   97.324   27.245   9.9689   1.2420   9.4611   1.5698 -0.000000 0.000000 
1 1 1   -5    0   37 f   12.123   0.8425  150.135   19.794  130.917   26.362  174.971   29.969   11.214   1.2112   13.032   1.1716 -0.000000 0.000000 
1 1 1   -5    0   38 o   2.4236   1.1349  -4.7009   14.384  -1.9364   18.926  -8.4814   22.132   2.4309   1.5875   2.4163   1.6224 -0.000000 0.000000 
1 1 1   -5    0   39 o   14.785   0.8033  228.119   22.895  252.627   30.632  197.096   34.463   15.763   0.9803   13.807   1.2729 -0.000000 0.000000 
1 1 1   -5    0   40 o   18.415   0.7382  341.119   26.848  311.482   35.816  379.135   40.564   17.506   1.0311   19.324   1.0568 -0.000000 0.000000 
1 1 1   -5    0   41 o   5.7829   1.4846   43.144   16.936   26.876   22.056   66.515   26.436   4.2174   2.1218   7.3484   2.0771 -0.000000 0.000000 
1 1 1   -5    0   42 o   21.961   1.1020  489.814   48.123   0.0000   0.0000  489.814   48.123   21.961   1.1020   21.961   1.1020 -0.000000 0.000000 
1 1 1   -5    0   43 f   11.607   1.4374  142.790   31.992   0.0000   0.0000  142.790   31.992   11.607   1.4374   11.607   1.4374 -0.000000 0.000000 
1 1 1   -5    0   44 o   18.281   1.0145  340.175   36.831  340.175   36.831   0.0000   0.0000   18.281   1.0145   18.281   1.0145 -0.000000 0.000000 
1 1 1   -5    0   45 o   7.2112   1.9280   63.396   24.028   63.396   24.028   0.0000   0.0000   7.2112   1.9280   7.2112   1.9280 -0.000000 0.000000 
1 1 1   -5    0   46 o   10.683   1.3049  121.343   26.770  121.343   26.770   0.0000   0.0000   10.683   1.3049   10.683   1.3049 -0.000000 0.000000 
1 1 1   -5    0   47 o   10.823   0.9100  120.937   19.377  120.937   19.377   0.0000   0.0000   10.823   0.9100   10.823   0.9100 -0.000000 0.000000 
1 1 1   -5    0   48 o   11.958   0.8586  146.888   20.291  146.888   20.291   0.0000   0.0000   11.958   0.8586   11.958   0.8586 -0.000000 0.000000 
1 1 1   -5    0   49 o   2.0635   1.3709  -3.3497   15.085  -3.3497   15.085   0.0000   0.0000   2.0635   1.3709   2.0635   1.3709 -0.000000 0.000000 
1 1 1   -5    0   50 o   5.4383   1.7215   38.848   16.469   38.848   16.469   0.0000   0.0000   5.4383   1.7215   5.4383   1.7215 -0.000000 0.000000 
1 1 1   -5    0   51 o   3.8059   1.8052   22.998   15.622   22.998   15.622   0.0000   0.0000   3.8059   1.8052   3.8059   1.8052 -0.000000 0.000000 
1 1 1   -5    0   52 o   8.4684   1.0850   77.782   17.550   77.782   17.550   0.0000   0.0000   8.4684   1.0850   8.4684   1.0850 -0.000000 0.000000 
1 1 1   -5    0   53 o   8.7132   1.0537   82.317   17.649   82.317   17.649   0.0000   0.0000   8.7132   1.0537   8.7132   1.0537 -0.000000 0.000000 
1 1 1   -5    1    1 o   29.073   0.4870  845.970   28.316  852.099   39.892  839.747   40.200   29.180   0.6836   28.967   0.6939 0.2125969 0.9740353 
1 1 1   -5    1    2 o   41.772   0.5753  1746.94   48.056  1784.54   67.964  1709.34   67.958   42.222   0.8048   41.322   0.8223 0.9000702 1.150624 
1 1 1   -5    1    3 o   73.093   0.8569  5354.16  125.262  5334.06  177.150  5374.25  177.145   72.956   1.2141   73.231   1.2095 -0.2749252 1.713743 
1 1 1   -5    1    4 o   57.503   0.7008  3311.03   80.588  3350.64  113.947  3271.39  113.992   57.847   0.9849   57.158   0.9972 0.6891327 1.401546 
1 1 1   -5    1    5 o   71.126   0.8275  5067.58  117.711  5004.82  166.406  5130.44  166.532   70.685   1.1771   71.568   1.1635 -0.8830185 1.655046 
1 1 1   -5    1    6 o  118.181   1.3079 14022.07  309.137 14015.14  437.152 14029.00  437.221  118.151   1.8500  118.210   1.8493 -0.5854034E-01 2.615806 
1 1 1   -5    1    7 o   2.7785   0.5435   7.9459   3.1295   7.2221   4.4079   8.6815   4.4438   2.6638   0.7784   2.8932   0.7586 -0.2294211 1.086975 
1 1 1   -5    1    8 o   17.507   0.3705  306.610   12.972  309.311   18.333  303.901   18.358   17.584   0.5213   17.430   0.5266 0.1545258 0.7409998 
1 1 1   -5    1    9 o   34.422   0.4837  1185.83   33.292  1216.29   47.084  1155.37   47.081   34.864   0.6752   33.980   0.6928 0.8848801 0.9674143 
1 1 1   -5    1   10 o   37.188   0.5081  1384.25   37.790  1383.45   53.429  1385.05   53.457   37.177   0.7186   37.199   0.7185 -0.2147293E-01 1.016181 
1 1 1   -5    1   11 o   21.216   0.3981  450.539   16.890  459.259   23.900  441.840   23.873   21.422   0.5579   21.011   0.5681 0.4104767 0.7962067 
1 1 1   -5    1   12 o   19.897   0.3955  396.301   15.740  393.475   22.243  399.136   22.277   19.826   0.5610   19.968   0.5578 -0.1422138 0.7910955 
1 1 1   -5    1   13 o   18.003   0.3921  324.567   14.113  315.031   19.963  334.093   19.954   17.738   0.5627   18.268   0.5461 -0.5294075 0.7841690 
1 1 1   -5    1   14 o   6.6716   0.4515   44.602   6.0153   47.615   8.5437   41.640   8.4705   6.8955   0.6195   6.4478   0.6569 0.4477201 0.9029157 
1 1 1   -5    1   15 o   19.305   0.4074  373.088   15.730  368.338   22.216  377.863   22.274   19.181   0.5791   19.428   0.5733 -0.2466602 0.8148534 
1 1 1   -5    1   16 o   21.078   0.4149  444.819   17.489  437.139   24.740  452.491   24.726   20.896   0.5920   21.260   0.5815 -0.3641758 0.8297993 
1 1 1   -5    1   17 o   40.784   0.5550  1665.79   45.266  1670.94   64.025  1660.64   64.008   40.847   0.7837   40.721   0.7859 0.1262550 1.109920 
1 1 1   -5    1   18 o   34.200   0.5042  1170.74   34.484  1171.20   48.797  1170.28   48.740   34.206   0.7133   34.193   0.7127 0.1338959E-01 1.008329 
1 1 1   -5    1   19 o   36.816   0.5269  1356.77   38.794  1376.86   54.892  1336.72   54.835   37.089   0.7400   36.544   0.7503 0.5450821 1.053805 
1 1 1   -5    1   20 o   35.106   0.6381  1236.72   42.041  1225.87   73.326  1242.03   51.312   34.983   1.0480   35.228   0.7283 -0.2449532 1.276209 
1 1 1   -5    1   21 o   27.719   0.6725  769.408   37.279  775.262   52.706  763.549   52.735   27.825   0.9471   27.614   0.9549 0.2113018 1.344911 
1 1 1   -5    1   22 o   65.898   1.1230  4357.96  148.002  4337.39  209.314  4378.52  209.299   65.742   1.5919   66.055   1.5843 -0.3120956 2.245928 
1 1 1   -5    1   23 o   64.227   1.0987  4132.95  141.138  4132.95  141.138   0.0000   0.0000   64.227   1.0987  ?   ?       ?      ? 
1 1 1   -5    1   24 o   48.429   0.8854  2351.80   85.762  2362.46  121.310  2341.15  121.260   48.539   1.2496   48.319   1.2548 0.2200432 1.770884 
1 1 1   -5    1   25 o   32.451   0.7161  1055.69   46.339  1161.96   66.121  953.130   64.961   34.060   0.9707   30.843   1.0531 3.216515 1.432200 
1 1 1   -5    1   26 o   56.355   0.8557  3167.92   91.355  3241.28  157.571  3130.77  112.123   56.817   1.3867   55.894   1.0030 0.9229164 1.711388 
1 1 1   -5    1   27 o   40.898   0.5769  1675.46   47.180  1639.44   66.747  1711.42   66.697   40.458   0.8249   41.338   0.8067 -0.8800964 1.153791 
1 1 1   -5    1   28 o   82.137   0.9568  6778.63  157.165  6681.13  222.218  6876.20  222.311   81.544   1.3626   82.731   1.3436 -1.187286 1.913586 
1 1 1   -5    1   29 o   54.359   0.6908  2963.91   75.097  2961.69  106.174  2966.13  106.232   54.338   0.9770   54.379   0.9768 -0.4069901E-01 1.381505 
1 1 1   -5    1   30 o   5.4352   0.9659   30.941   10.766   20.790   15.240   41.054   15.211   4.5924   1.4684   6.2779   1.2553 -1.685587 1.931869 
1 1 1   -5    1   31 o   22.233   0.4888  495.797   21.706  526.588   30.748  465.210   30.646   22.923   0.6707   21.543   0.7113 1.380138 0.9775901 
1 1 1   -5    1   32 o   29.827   0.5135  892.322   30.630  890.721   43.242  893.935   43.393   29.800   0.7255   29.854   0.7268 -0.5357933E-01 1.026922 
1 1 1   -5    1   33 o   9.6940   0.6381   94.515   12.359   99.540   17.522   89.539   17.435   9.9518   0.8803   9.4362   0.9239 0.5155735 1.276123 
1 1 1   -5    1   34 o   14.496   0.5265  211.261   15.217  231.192   21.581  191.553   21.460   15.180   0.7109   13.813   0.7768 1.366915 1.052975 
1 1 1   -5    1   35 o   4.3576   0.9927   17.392   10.641   28.593   14.846   5.5569   15.260   5.2176   1.3955   3.4977   1.4123 1.719871 1.985444 
1 1 1   -5    1   36 f   7.8663   0.7549   62.427   11.869   59.316   16.649   65.641   16.924   7.6659   1.0859   8.0668   1.0490 -0.4009142 1.509819 
1 1 1   -5    1   37 o   28.736   0.5168  829.989   29.698  813.254   41.998  846.724   42.000   28.445   0.7382   29.027   0.7235 -0.5823650 1.033621 
1 1 1   -5    1   38 o   12.283   0.5751  151.901   14.128  151.940   19.981  151.863   19.979   12.284   0.8133   12.281   0.8134 0.3125191E-02 1.150216 
1 1 1   -5    1   39 o   10.622   0.6263  113.835   13.301  117.388   18.790  110.267   18.830   10.790   0.8708   10.454   0.9006 0.3354206 1.252694 
1 1 1   -5    1   40 f   23.230   0.5072  543.042   23.555  559.546   33.236  526.387   33.389   23.587   0.7045   22.873   0.7299 0.7143288 1.014438 
1 1 1   -5    1   41 o   33.333   0.6819  1110.40   42.449  1162.17   75.650  1086.60   51.284   33.827   1.1182   32.839   0.7808 0.9884071 1.363838 
1 1 1   -5    1   42 o   19.865   0.7857  401.318   31.195  382.743   44.006  420.081   44.227   19.396   1.1344   20.334   1.0875 -0.9381104 1.571462 
1 1 1   -5    1   43 o   17.027   1.1289  295.669   38.443   0.0000   0.0000  295.669   38.443  ?   ?    17.027   1.1289      ?      ? 
1 1 1   -5    1   44 o   11.353   1.1992  132.101   27.231  132.101   27.231   0.0000   0.0000   11.353   1.1992  ?   ?       ?      ? 
1 1 1   -5    1   45 o   19.470   0.7030  386.837   27.360  395.448   38.398  377.956   38.994   19.698   0.9747   19.242   1.0132 0.4552174 1.405931 
1 1 1   -5    1   46 o   14.344   0.6745  211.039   18.493  212.777   23.066  207.910   30.944   14.475   0.7968   14.214   1.0885 0.2606382 1.348967 
1 1 1   -5    1   47 o   9.6052   0.6980   94.838   13.392  101.084   19.076   88.767   18.805   9.9239   0.9611   9.2865   1.0125 0.6373873 1.396017 
1 1 1   -5    1   48 o   9.6322   0.6929   95.898   13.290  106.352   18.858   85.583   18.733   10.170   0.9271   9.0941   1.0300 1.076118 1.385769 
1 1 1   -5    1   49 o   3.6186   0.9707   6.0864   11.089   21.793   15.444 -10.6276   15.932   4.5177   1.4810   2.7194   1.2551 1.798319 1.941310 
1 1 1   -5    1   50 o   19.522   0.5215  391.018   20.352  378.262   28.804  403.735   28.760   19.195   0.7503   19.848   0.7245 -0.6531773 1.042984 
1 1 1   -5    1   51 o   6.7934   0.8937   51.163   11.868   46.857   16.812   55.442   16.757   6.4188   1.3523   7.1679   1.1689 -0.7490959 1.787428 
1 1 1   -5    1   52 o   3.8897   0.9989   14.807   10.529   22.750   14.661   6.3466   15.130   4.4480   1.4422   3.3314   1.3824 1.116566 1.997717 
1 1 1   -5    1   53 o   3.3699   0.9533   6.6743   10.419  -3.9039   14.713   17.316   14.757   2.7634   1.2486   3.9763   1.4408 -1.212888 1.906580 
1 1 1   -5    2    1 o   27.208   0.4757  740.737   25.878  716.684   36.443  765.201   36.752   26.762   0.6809   27.653   0.6645 -0.8914490 0.9514133 
1 1 1   -5    2    2 o  139.001   1.5380 19451.95  427.567 19379.38  604.675 19524.52  604.666  138.740   2.1792  139.262   2.1710 -0.5221100 3.076013 
1 1 1   -5    2    3 f   48.402   0.6242  2345.55   60.412  2402.61   85.402  2288.40   85.470   48.991   0.8716   47.812   0.8938 1.179852 1.248439 
1 1 1   -5    2    4 o   38.659   0.5339  1495.60   41.277  1502.75   58.305  1488.42   58.444   38.752   0.7523   38.566   0.7577 0.1853371 1.067740 
1 1 1   -5    2    5 o   67.932   0.7965  4621.88  108.210  4543.57  152.923  4700.42  153.142   67.355   1.1352   68.509   1.1177 -1.154305 1.593075 
1 1 1   -5    2    6 o   50.350   0.6255  2537.57   62.986  2564.19   89.008  2510.87   89.145   50.615   0.8793   50.086   0.8899 0.5295296 1.251024 
1 1 1   -5    2    7 o   18.108   0.3734  328.047   13.521  320.192   19.092  335.950   19.151   17.891   0.5336   18.326   0.5225 -0.4350872 0.7467974 
1 1 1   -5    2    8 o   44.781   0.5713  2007.01   51.168  1984.51   72.287  2029.61   72.439   44.529   0.8117   45.033   0.8043 -0.5034943 1.142669 
1 1 1   -5    2    9 o  134.517   1.4802 18210.15  398.218 18231.48  563.138 18188.81  563.192  134.596   2.0919  134.438   2.0946 0.1587067 2.960351 
1 1 1   -5    2   10 o   28.921   0.4438  837.242   25.660  810.930   36.262  863.630   36.314   28.465   0.6369   29.376   0.6181 -0.9110584 0.8875452 
1 1 1   -5    2   11 f   60.082   0.7189  3620.43   86.378  3582.45  122.144  3658.43  122.171   59.765   1.0219   60.398   1.0114 -0.6322365 1.437743 
1 1 1   -5    2   12 o   33.299   0.4838  1111.35   32.190  1054.85   45.517  1167.88   45.529   32.451   0.7013   34.148   0.6666 -1.697151 0.9676191 
1 1 1   -5    2   13 f   33.293   0.4852  1110.43   32.305  1111.82   45.712  1109.04   45.661   33.314   0.6861   33.272   0.6862 0.4183960E-01 0.9703321 
1 1 1   -5    2   14 o   35.046   0.5029  1230.47   35.248  1236.31   49.885  1224.64   49.812   35.130   0.7100   34.963   0.7123 0.1664009 1.005764 
1 1 1   -5    2   15 o   37.464   0.5246  1406.20   39.304  1387.39   55.593  1424.99   55.575   37.213   0.7470   37.715   0.7368 -0.5018921 1.049189 
1 1 1   -5    2   16 o   86.821   0.9924  7584.69  172.316  7553.69  243.711  7615.68  243.674   86.643   1.4064   87.000   1.4004 -0.3570938 1.984738 
1 1 1   -5    2   17 o   19.615   0.4134  385.153   16.210  374.742   22.972  395.478   22.877   19.350   0.5936   19.879   0.5754 -0.5286560 0.8267010 
1 1 1   -5    2   18 o   25.651   0.4467  658.452   22.914  653.227   32.382  663.693   32.429   25.549   0.6337   25.753   0.6296 -0.2039852 0.8933279 
1 1 1   -5    2   19 o   19.430   0.4225  378.056   16.402  358.789   23.238  397.182   23.153   18.936   0.6136   19.924   0.5810 -0.9880562 0.8450642 
1 1 1   -5    2   20 o   19.857   0.5363  397.336   19.826  387.247   34.957  402.121   24.072   19.667   0.8887   20.048   0.6004 -0.3805199 1.072510 
1 1 1   -5    2   21 o   47.033   0.8780  2217.65   82.567  2151.28  116.755  2284.04  116.779   46.328   1.2601   47.739   1.2231 -1.411251 1.756077 
1 1 1   -5    2   22 o   39.768   0.7954  1584.39   63.255  1606.98   89.488  1561.82   89.425   40.052   1.1171   39.485   1.1324 0.5677299 1.590710 
1 1 1   -5    2   23 o   80.630   1.3211  6519.22  213.047  6519.22  213.047   0.0000   0.0000   80.630   1.3211  ?   ?       ?      ? 
1 1 1   -5    2   24 o   25.816   0.6490  667.678   33.495  647.725   47.472  687.460   47.267   25.431   0.9334   26.201   0.9020 -0.7697506 1.297996 
1 1 1   -5    2   25 o   23.940   0.6509  573.242   31.143  600.734   44.949  547.859   43.190   24.492   0.9176   23.389   0.9233 1.102888 1.301743 
1 1 1   -5    2   26 o   9.7395   0.7074   96.396   12.893   91.213   22.332   98.987   15.790   9.5366   1.1709   9.9425   0.7941 -0.4059238 1.414716 
1 1 1   -5    2   27 o   18.565   0.4758  345.211   17.654  329.540   24.976  360.858   24.957   18.143   0.6883   18.987   0.6572 -0.8434696 0.9516812 
1 1 1   -5    2   28 o   37.715   0.5551  1424.82   41.862  1381.37   59.093  1468.59   59.311   37.137   0.7956   38.293   0.7744 -1.156116 1.110299 
1 1 1   -5    2   29 o   81.813   0.9535  6733.73  156.011  6674.34  220.661  6793.10  220.605   81.450   1.3546   82.176   1.3423 -0.7258835 1.906994 
1 1 1   -5    2   30 o   35.362   0.5425  1253.43   38.370  1255.59   54.275  1251.28   54.253   35.392   0.7668   35.332   0.7678 0.6079102E-01 1.085069 
1 1 1   -5    2   31 o   17.755   0.4973  315.940   17.657  322.294   25.147  309.760   24.798   17.932   0.7012   17.579   0.7053 0.3523712 0.9945458 
1 1 1   -5    2   32 o   35.967   0.5495  1298.15   39.527  1320.37   55.993  1276.08   55.808   36.275   0.7718   35.659   0.7825 0.6153450 1.099075 
1 1 1   -5    2   33 o   27.307   0.5030  748.200   27.467  736.306   38.801  760.147   38.888   27.089   0.7162   27.525   0.7064 -0.4363289 1.005938 
1 1 1   -5    2   34 o   29.726   0.5162  887.149   30.668  850.024   43.371  924.273   43.371   29.102   0.7452   30.351   0.7145 -1.248871 1.032361 
1 1 1   -5    2   35 o   18.073   0.5016  328.006   18.129  323.175   25.746  332.758   25.533   17.940   0.7175   18.206   0.7012 -0.2657223 1.003290 
1 1 1   -5    2   36 o   13.725   0.5391  189.307   14.790  197.004   20.933  181.635   20.899   14.005   0.7473   13.445   0.7772 0.5597563 1.078179 
1 1 1   -5    2   37 o   19.508   0.5007  382.700   19.510  359.786   27.577  405.659   27.605   18.920   0.7288   20.096   0.6868 -1.175648 1.001439 
1 1 1   -5    2   38 o   15.801   0.5227  251.185   16.505  262.872   23.365  239.545   23.319   16.170   0.7225   15.432   0.7556 0.7379837 1.045415 
1 1 1   -5    2   39 o   15.898   0.5301  254.738   16.809  232.700   23.743  276.883   23.800   15.203   0.7808   16.593   0.7172 -1.389334 1.060223 
1 1 1   -5    2   40 o   39.773   0.5877  1594.56   46.749  1582.26   66.195  1606.79   66.030   39.619   0.8354   39.928   0.8269 -0.3092308 1.175421 
1 1 1   -5    2   41 f   16.423   0.6957  277.326   20.813  262.350   37.786  283.848   24.936   16.057   1.1766   16.789   0.7426 -0.7321606 1.391380 
1 1 1   -5    2   42 o   20.193   0.7744  413.973   31.217  380.299   43.457  449.877   44.872   19.336   1.1237   21.049   1.0659 -1.712376 1.548847 
1 1 1   -5    2   43 o   4.2692   1.7937   4.6231   25.941   0.0000   0.0000   4.6231   25.941  ?   ?    4.2692   1.7937      ?      ? 
1 1 1   -5    2   44 o   3.7468   1.1518  -2.0036   16.088   3.4445   20.774 -10.1656   25.427   3.8192   1.6049   3.6744   1.6525 0.1447306 2.303607 
1 1 1   -5    2   45 o   9.4714   0.9671   93.067   18.311   89.935   25.456   96.424   26.359   9.3065   1.3676   9.6363   1.3677 -0.3298817 1.934168 
1 1 1   -5    2   46 o   6.3192   1.0983   45.571   13.587   51.041   16.921   35.645   22.795   6.9104   1.2711   5.7280   1.7915 1.182388 2.196672 
1 1 1   -5    2   47 o   9.1283   0.7442   87.299   13.205  110.903   18.753   64.085   18.597   10.409   0.9008   7.8472   1.1849 2.562139 1.488449 
1 1 1   -5    2   48 o   7.7193   0.8511   63.941   12.518   79.642   17.802   48.585   17.605   8.7763   1.0142   6.6622   1.3671 2.114067 1.702233 
1 1 1   -5    2   49 o   10.257   0.6669  108.808   13.679  107.605   19.178  110.054   19.516   10.200   0.9401   10.313   0.9461 -0.1132107 1.333764 
1 1 1   -5    2   50 o   11.718   0.6086  142.309   14.239  133.286   20.126  151.352   20.149   11.332   0.8880   12.103   0.8324 -0.7704048 1.217136 
1 1 1   -5    2   51 o   9.5985   0.6688   96.902   12.834   97.595   18.428   96.250   17.883   9.6260   0.9572   9.5709   0.9342 0.5506992E-01 1.337539 
1 1 1   -5    2   52 o   3.6341   0.9803   10.309   10.497   0.7011   14.593   20.609   15.110   2.9887   1.3019   4.2794   1.4659 -1.290660 1.960538 
1 1 1   -5    2   53 o   4.4942   1.0373   23.904   10.896   18.627   15.480   29.086   15.340   4.0863   1.4765   4.9022   1.4575 -0.8158665 2.074676 
1 1 1   -5    3    1 o   33.897   0.5217  1149.88   35.365  1132.27   49.978  1167.53   50.049   33.637   0.7429   34.157   0.7326 -0.5201225 1.043376 
1 1 1   -5    3    2 o   66.864   0.8022  4478.06  107.281  4478.83  151.624  4477.28  151.811   66.870   1.1337   66.858   1.1353 0.1167297E-01 1.604468 
1 1 1   -5    3    3 o   35.144   0.5140  1235.87   36.127  1225.88   51.006  1245.93   51.177   35.001   0.7286   35.286   0.7252 -0.2850914 1.027992 
1 1 1   -5    3    4 o   61.557   0.7409  3794.67   91.188  3695.68  128.861  3893.97  129.057   60.752   1.0606   62.362   1.0347 -1.610573 1.481703 
1 1 1   -5    3    5 o   38.228   0.5234  1462.72   39.986  1393.53   56.389  1532.71   56.708   37.318   0.7555   39.138   0.7245 -1.820271 1.046746 
1 1 1   -5    3    6 o  121.860   1.3469 14912.67  328.274 14927.66  464.111 14897.66  464.389  121.922   1.9033  121.798   1.9064 0.1234360 2.693864 
1 1 1   -5    3    7 o   67.422   0.7861  4553.04  105.973  4442.92  149.734  4663.56  150.003   66.604   1.1241   68.240   1.0991 -1.636047 1.572101 
1 1 1   -5    3    8 o   26.160   0.4216  685.026   22.034  644.882   31.059  725.699   31.264   25.388   0.6117   26.933   0.5804 -1.544552 0.8432267 
1 1 1   -5    3    9 o   12.466   0.3592  155.467   8.9565  157.233   12.698  153.720   12.635   12.537   0.5065   12.396   0.5096 0.1408949 0.7184874 
1 1 1   -5    3   10 o   12.660   0.3678  160.457   9.3060  167.371   13.151  153.523   13.170   12.933   0.5084   12.386   0.5316 0.5469322 0.7356170 
1 1 1   -5    3   11 o   37.579   0.5149  1414.55   38.693  1390.70   54.713  1438.41   54.726   37.261   0.7342   37.896   0.7220 -0.6346855 1.029747 
1 1 1   -5    3   12 o   29.398   0.4541  865.553   26.700  860.366   37.764  870.737   37.755   29.310   0.6442   29.486   0.6402 -0.1764011 0.9082327 
1 1 1   -5    3   13 o   26.208   0.4355  687.915   22.826  679.229   32.289  696.592   32.273   26.043   0.6199   26.374   0.6118 -0.3312588 0.8710003 
1 1 1   -5    3   14 o   18.973   0.4004  360.391   15.194  355.246   21.507  365.516   21.467   18.837   0.5709   19.108   0.5617 -0.2706776 0.8008846 
1 1 1   -5    3   15 o   11.529   0.4042  133.036   9.3172  138.038   13.272  128.175   13.083   11.743   0.5651   11.315   0.5781 0.4275465 0.8084493 
1 1 1   -5    3   16 o   7.9484   0.4375   63.282   6.9475   59.808   9.8073   66.781   9.8433   7.7291   0.6344   8.1676   0.6026 -0.4385848 0.8749951 
1 1 1   -5    3   17 o   21.743   0.4229  473.171   18.385  484.974   26.038  461.435   25.964   22.014   0.5914   21.473   0.6046 0.5412521 0.8457366 
1 1 1   -5    3   18 o   15.237   0.4085  232.298   12.448  236.015   17.672  228.637   17.535   15.358   0.5753   15.116   0.5800 0.2420235 0.8169696 
1 1 1   -5    3   19 o   24.031   0.5430  575.744   24.533  584.845   42.910  571.324   29.902   24.168   0.8878   23.895   0.6257 0.2731895 1.086099 
1 1 1   -5    3   20 o   20.166   0.5280  405.051   20.020  412.694   35.037  401.346   24.394   20.304   0.8628   20.028   0.6090 0.2755928 1.056088 
1 1 1   -5    3   21 o   50.996   0.7985  2600.44   76.626  2620.09  133.477  2590.79   93.584   51.123   1.3054   50.868   0.9199 0.2547760 1.596979 
1 1 1   -5    3   22 o   4.9360   1.0581   25.340   10.131   25.340   10.131   0.0000   0.0000   4.9360   1.0581  ?   ?       ?      ? 
1 1 1   -5    3   23 o   82.630   1.3479  6848.09  222.755  6848.09  222.755   0.0000   0.0000   82.630   1.3479  ?   ?       ?      ? 
1 1 1   -5    3   24 o   34.627   0.7460  1200.21   51.663  1200.21   51.663   0.0000   0.0000   34.627   0.7460  ?   ?       ?      ? 
1 1 1   -5    3   25 o   49.404   0.7814  2444.01   72.906  2452.65  125.974  2439.67   89.399   49.452   1.2737   49.356   0.9056 0.9539032E-01 1.562854 
1 1 1   -5    3   26 o   43.863   0.7028  1868.83   58.952  2127.29  101.885  1738.76   72.280   46.062   1.1060   41.664   0.8674 4.397137 1.405541 
1 1 1   -5    3   27 o   10.754   0.6994  117.215   14.473  111.052   23.652  120.904   18.298   10.522   1.1239   10.987   0.8328 -0.4642830 1.398824 
1 1 1   -5    3   28 o   30.234   0.5090  915.128   30.761  874.969   43.157  956.597   43.856   29.559   0.7300   30.909   0.7094 -1.349277 1.017947 
1 1 1   -5    3   29 o   58.082   0.7255  3385.97   84.272  3402.46  119.210  3369.49  119.147   58.224   1.0237   57.940   1.0282 0.2837753 1.450919 
1 1 1   -5    3   30 f   29.436   0.5092  868.477   29.975  854.031   42.523  882.745   42.260   29.192   0.7283   29.680   0.7119 -0.4881268 1.018469 
1 1 1   -5    3   31 o   19.177   0.4927  368.960   18.882  354.253   26.861  383.327   26.548   18.798   0.7144   19.557   0.6787 -0.7585506 0.9854593 
1 1 1   -5    3   32 o   18.256   0.4967  334.486   18.106  310.690   25.508  358.651   25.705   17.599   0.7247   18.913   0.6796 -1.313158 0.9934685 
1 1 1   -5    3   33 o   15.242   0.5173  233.142   15.768  233.043   22.456  233.238   22.147   15.238   0.7368   15.245   0.7263 -0.7125854E-02 1.034645 
1 1 1   -5    3   34 o   11.383   0.5867  130.140   13.350  124.368   18.737  136.091   19.025   11.126   0.8420   11.640   0.8172 -0.5141630 1.173421 
1 1 1   -5    3   35 o   22.016   0.4965  486.715   21.857  477.152   30.926  496.258   30.894   21.799   0.7093   22.233   0.6948 -0.4339867 0.9929034 
1 1 1   -5    3   36 o   8.7120   0.6869   76.475   11.964   74.380   16.951   78.555   16.889   8.5921   0.9864   8.8319   0.9562 -0.2398167 1.373791 
1 1 1   -5    3   37 o   8.9459   0.6801   80.843   12.150   75.784   17.199   85.883   17.166   8.6636   0.9926   9.2282   0.9301 -0.5645943 1.360289 
1 1 1   -5    3   38 o   24.598   0.5042  608.401   24.797  628.615   35.097  588.256   35.038   25.008   0.7017   24.188   0.7243 0.8201637 1.008483 
1 1 1   -5    3   39 o   4.8035   1.0116   23.640   10.886   14.233   15.729   32.288   15.082   4.0887   1.4866   5.5184   1.3723 -1.429687 2.023142 
1 1 1   -5    3   40 o   26.920   0.5163  729.152   27.797  721.328   39.218  737.051   39.405   26.775   0.7324   27.066   0.7280 -0.2912292 1.032605 
1 1 1   -5    3   41 o   29.215   0.6809  874.963   36.579  834.375   65.491  893.365   44.098   28.646   1.1431   29.785   0.7403 -1.138466 1.361890 
1 1 1   -5    3   42 o   20.104   0.7254  407.107   29.167   0.0000   0.0000  407.107   29.167  ?   ?    20.104   0.7254      ?      ? 
1 1 1   -5    3   43 o   25.631   0.7363  665.219   37.662  620.283   51.294  717.779   55.475   24.697   1.0384   26.565   1.0441 -1.867746 1.472607 
1 1 1   -5    3   44 o   11.212   1.2089  128.939   27.109  128.939   27.109   0.0000   0.0000   11.212   1.2089  ?   ?       ?      ? 
1 1 1   -5    3   45 o   8.1715   1.0880   71.744   17.209   93.186   24.816   51.877   23.886   9.4839   1.3083   6.8591   1.7389 2.624798 2.176061 
1 1 1   -5    3   46 o   10.235   0.7684  104.506   15.231   95.349   18.959  121.171   25.576   9.6492   0.9824   10.821   1.1818 -1.171611 1.536843 
1 1 1   -5    3   47 o   11.854   0.7763  151.645   17.033  164.672   21.096  127.241   28.873   12.704   0.8303   11.004   1.3120 1.700053 1.552639 
1 1 1   -5    3   48 o   15.340   0.5497  240.058   16.863  244.214   23.943  235.967   23.755   15.473   0.7737   15.207   0.7810 0.2663727 1.099376 
1 1 1   -5    3   49 o   5.3329   1.0207   31.537   11.554   42.792   16.524   20.768   16.162   6.2120   1.3671   4.4538   1.5161 1.758168 2.041439 
1 1 1   -5    3   50 o   5.2661   1.0481   31.747   11.549   34.838   16.238   28.583   16.429   5.5210   1.4514   5.0112   1.5126 0.5098023 2.096280 
1 1 1   -5    3   51 o   3.4118   0.9746   6.7685   10.560   13.654   15.097   0.1720   14.776   3.8169   1.4435   3.0067   1.3098 0.8102009 1.949170 
1 1 1   -5    3   52 o   3.4173   0.9757   7.4908   10.552   14.345   15.196   1.1094   14.663   3.8230   1.4476   3.0117   1.3084 0.8112373 1.951311 
1 1 1   -5    3   53 o   3.0867   0.9208   3.0886   9.9882  -3.5985   13.785   10.480   14.492   2.6841   1.2111   3.4893   1.3874 -0.8051591 1.841606 
1 1 1   -5    4    1 o   46.933   0.6252  2204.84   58.677  2174.73   83.004  2234.93   82.958   46.612   0.8904   47.254   0.8778 -0.6413956 1.250312 
1 1 1   -5    4    2 o   12.923   0.4005  167.113   10.347  171.140   14.571  163.017   14.695   13.080   0.5570   12.765   0.5756 0.3143368 0.8009496 
1 1 1   -5    4    3 o   44.236   0.5887  1958.45   52.075  1924.98   73.545  1992.10   73.744   43.857   0.8385   44.615   0.8264 -0.7586060 1.177304 
1 1 1   -5    4    4 o  100.911   1.1354 10213.43  229.153 10187.14  323.937 10239.77  324.206  100.781   1.6071  101.041   1.6043 -0.2604904 2.270842 
1 1 1   -5    4    5 o   96.135   1.0811  9267.13  207.856  9243.26  293.693  9291.08  294.215   96.010   1.5295   96.259   1.5283 -0.2482681 2.162145 
1 1 1   -5    4    6 f   40.340   0.5367  1628.47   43.297  1631.31   61.043  1625.60   61.421   40.375   0.7559   40.304   0.7620 0.7098007E-01 1.073326 
1 1 1   -5    4    7 o   36.770   0.5034  1352.92   37.022  1353.24   52.211  1352.60   52.505   36.774   0.7099   36.765   0.7141 0.8842468E-02 1.006882 
1 1 1   -5    4    8 o   24.192   0.4085  585.771   19.758  600.378   27.817  570.897   28.069   24.497   0.5678   23.887   0.5875 0.6094265 0.8170413 
1 1 1   -5    4    9 o   30.195   0.4514  912.492   27.262  914.965   38.486  910.000   38.624   30.236   0.6364   30.154   0.6405 0.8229446E-01 0.9028999 
1 1 1   -5    4   10 o   47.466   0.5996  2259.14   56.855  2131.75   80.319  2387.08   80.493   46.121   0.8707   48.811   0.8245 -2.689457 1.199178 
1 1 1   -5    4   11 o   51.141   0.6346  2622.75   64.896  2578.37   91.754  2667.19   91.800   50.706   0.9048   51.575   0.8900 -0.8683281 1.269102 
1 1 1   -5    4   12 o   23.829   0.4181  569.018   19.901  535.255   28.126  602.870   28.163   23.119   0.6083   24.538   0.5739 -1.418743 0.8362652 
1 1 1   -5    4   13 o   19.728   0.3990  389.859   15.732  372.466   22.251  407.246   22.246   19.288   0.5768   20.169   0.5515 -0.8814697 0.7980492 
1 1 1   -5    4   14 o   44.432   0.5813  1978.87   51.651  1952.30   73.124  2005.32   72.968   44.134   0.8284   44.731   0.8156 -0.5969162 1.162566 
1 1 1   -5    4   15 o   43.660   0.5765  1910.42   50.338  1919.68   71.248  1901.18   71.129   43.766   0.8140   43.554   0.8166 0.2117004 1.152959 
1 1 1   -5    4   16 o   58.691   0.7138  3453.82   83.789  3416.47  118.543  3491.10  118.448   58.373   1.0154   59.009   1.0036 -0.6359520 1.427700 
1 1 1   -5    4   17 o   9.0987   0.4312   82.963   7.8329   77.859   11.119   87.990   11.036   8.8203   0.6303   9.3771   0.5885 -0.5567818 0.8623176 
1 1 1   -5    4   18 o   20.156   0.4202  406.507   16.939  404.230   23.989  408.772   23.921   20.099   0.5968   20.212   0.5918 -0.1127071 0.8404269 
1 1 1   -5    4   19 o   35.320   0.6403  1255.79   42.333  1229.99   73.973  1268.35   51.623   35.040   1.0555   35.599   0.7251 -0.5587158 1.280572 
1 1 1   -5    4   20 o   14.801   0.5578  230.948   14.972  190.181   26.348  250.390   18.196   13.781   0.9559   15.820   0.5751 -2.038465 1.115592 
1 1 1   -5    4   21 o   35.436   0.6618  1282.75   43.530  1187.61   76.121  1328.97   53.062   34.431   1.1054   36.441   0.7281 -2.009720 1.323619 
1 1 1   -5    4   22 o   31.770   0.7039  1010.05   44.723  1010.05   44.723   0.0000   0.0000   31.770   0.7039  ?   ?       ?      ? 
1 1 1   -5    4   23 o   87.528   1.4182  7687.10  248.269  7687.10  248.269   0.0000   0.0000   87.528   1.4182  ?   ?       ?      ? 
1 1 1   -5    4   24 o   43.782   0.8412  1919.18   73.654  1919.18   73.654   0.0000   0.0000   43.782   0.8412  ?   ?       ?      ? 
1 1 1   -5    4   25 o   26.437   0.5677  678.843   28.515  765.926   49.917  636.660   34.742   27.654   0.9025   25.221   0.6888 2.433159 1.135314 
1 1 1   -5    4   26 o   46.571   0.7542  2171.17   66.341  2183.65  114.638  2164.89   81.347   46.653   1.2286   46.490   0.8749 0.1632576 1.508302 
1 1 1   -5    4   27 o   73.666   1.0698  5477.46  148.554  5396.78  256.332  5518.27  182.288   73.186   1.7512   74.147   1.2292 -0.9609070 2.139598 
1 1 1   -5    4   28 o   14.155   0.5050  200.518   14.293  194.558   19.967  206.781   20.468   13.939   0.7162   14.370   0.7122 -0.4312706 1.010034 
1 1 1   -5    4   29 o   20.675   0.4818  427.765   19.873  387.931   27.639  470.401   28.594   19.678   0.7023   21.671   0.6597 -1.993290 0.9635597 
1 1 1   -5    4   30 o   6.1868   0.9027   40.149   10.798   34.699   15.418   45.396   15.127   5.7540   1.3611   6.6195   1.1862 -0.8654695 1.805441 
1 1 1   -5    4   31 o   21.227   0.4879  451.696   20.712  450.473   29.515  452.882   29.071   21.198   0.6962   21.256   0.6838 -0.5751610E-01 0.9758568 
1 1 1   -5    4   32 o   27.647   0.5036  767.041   27.826  735.450   39.376  798.554   39.327   27.076   0.7271   28.218   0.6969 -1.141356 1.007132 
1 1 1   -5    4   33 o   36.970   0.5577  1372.94   41.220  1323.14   58.265  1422.85   58.323   36.296   0.8026   37.645   0.7746 -1.348293 1.115483 
1 1 1   -5    4   34 o   22.031   0.4945  487.663   21.750  457.836   30.888  516.997   30.632   21.359   0.7231   22.702   0.6746 -1.343300 0.9889286 
1 1 1   -5    4   35 o   20.083   0.4942  404.978   19.850  412.247   28.114  397.754   28.029   20.263   0.6937   19.903   0.7041 0.3605824 0.9884754 
1 1 1   -5    4   36 o   13.047   0.5492  171.023   14.331  172.411   20.337  169.654   20.197   13.100   0.7762   12.995   0.7771 0.1052456 1.098401 
1 1 1   -5    4   37 o   18.941   0.5017  360.594   19.004  359.092   26.946  362.079   26.806   18.902   0.7128   18.981   0.7061 -0.7934570E-01 1.003330 
1 1 1   -5    4   38 o   8.2920   0.7357   69.566   12.196   70.293   17.081   68.810   17.419   8.3377   1.0243   8.2464   1.0562 0.9132195E-01 1.471302 
1 1 1   -5    4   39 o   5.1735   1.0274   27.781   11.264   35.642   16.272   20.548   15.607   5.7931   1.4163   4.5539   1.4886 1.239186 2.054718 
1 1 1   -5    4   40 o   17.738   0.6405  306.672   21.133  347.533   38.611  289.198   25.250   18.525   1.0421   16.951   0.7448 1.574326 1.280907 
1 1 1   -5    4   41 o   6.6557   1.3571   46.917   17.452   0.0000   0.0000   46.917   17.452  ?   ?    6.6557   1.3571      ?      ? 
1 1 1   -5    4   42 o   7.2681   1.2005   53.893   17.450   0.0000   0.0000   53.893   17.450  ?   ?    7.2681   1.2005      ?      ? 
1 1 1   -5    4   43 o   6.6577   1.2583   47.394   17.158   38.493   23.153   58.236   25.554   6.0014   1.7920   7.3140   1.7668 -1.312609 2.516513 
1 1 1   -5    4   44 o   25.352   0.7349  653.082   37.204  616.448   50.941  694.959   54.464   24.594   1.0356   26.109   1.0430 -1.515717 1.469832 
1 1 1   -5    4   45 o   15.691   1.0200  251.788   32.010  251.788   32.010   0.0000   0.0000   15.691   1.0200  ?   ?       ?      ? 
1 1 1   -5    4   46 f   9.2358   0.8781   89.606   15.338   91.875   19.015   85.381   25.947   9.4649   1.0045   9.0066   1.4404 0.4583750 1.756112 
1 1 1   -5    4   47 o   7.4434   0.9854   55.591   14.028   36.467   17.721   87.683   22.956   5.7380   1.5200   9.1488   1.2546 -3.410776 1.970895 
1 1 1   -5    4   48 o   5.0039   1.0146   25.934   11.833   9.3109   16.510   43.492   16.968   3.7243   1.4808   6.2836   1.3873 -2.559344 2.029148 
1 1 1   -5    4   49 o   13.893   0.5676  198.918   15.651  226.159   22.124  171.623   22.145   14.874   0.7437   12.911   0.8576 1.963069 1.135137 
1 1 1   -5    4   50 o   20.961   0.5175  451.453   21.693  445.768   30.638  457.168   30.720   20.826   0.7356   21.097   0.7281 -0.2703857 1.034977 
1 1 1   -5    4   51 o   14.073   0.5671  205.856   15.923  222.139   22.554  189.676   22.483   14.649   0.7698   13.498   0.8329 1.151688 1.134126 
1 1 1   -5    4   52 o   8.7246   0.7275   81.975   12.681   85.654   17.870   78.244   17.998   8.9393   0.9995   8.5099   1.0575 0.4294195 1.455086 
1 1 1   -5    4   53 o   3.1819   0.9427   5.4350   10.167   8.6582   14.268   2.1093   14.493   3.3551   1.3618   3.0086   1.3040 0.3465221 1.885405 
1 1 1   -5    5    1 o   52.254   0.6725  2733.32   70.283  2713.07   99.214  2753.71   99.576   52.060   0.9529   52.448   0.9493 -0.3886414 1.345037 
1 1 1   -5    5    2 o   59.159   0.7284  3504.30   86.184  3532.65  121.652  3475.73  122.116   59.400   1.0240   58.918   1.0363 0.4813271 1.456894 
1 1 1   -5    5    3 o   46.856   0.6093  2197.41   57.103  2199.62   80.704  2195.20   80.807   46.880   0.8608   46.832   0.8627 0.4718781E-01 1.218686 
1 1 1   -5    5    4 o   17.956   0.3957  322.531   14.211  320.053   19.990  325.063   20.206   17.887   0.5588   18.026   0.5605 -0.1394215 0.7914443 
1 1 1   -5    5    5 o   5.9403   0.4084   35.795   4.7280   26.353   6.6318   45.555   6.7424   5.1322   0.6461   6.7484   0.4996 -1.616241 0.8167006 
1 1 1   -5    5    6 o   69.514   0.8093  4841.28  112.477  4695.43  158.751  4988.29  159.384   68.461   1.1594   70.567   1.1293 -2.105995 1.618520 
1 1 1   -5    5    7 o   32.568   0.4702  1061.30   30.618  1030.49   43.077  1092.76   43.527   32.090   0.6712   33.046   0.6586 -0.9556694 0.9403312 
1 1 1   -5    5    8 o   58.017   0.6954  3372.62   80.690  3373.53  113.910  3371.71  114.317   58.026   0.9815   58.009   0.9853 0.1610184E-01 1.390797 
1 1 1   -5    5    9 o   80.173   0.9159  6457.23  146.850  6359.73  207.548  6554.96  207.808   79.564   1.3043   80.781   1.2862 -1.217079 1.831814 
1 1 1   -5    5   10 o   27.478   0.4346  755.959   23.880  739.062   33.686  773.030   33.859   27.169   0.6199   27.787   0.6093 -0.6179428 0.8692180 
1 1 1   -5    5   11 o   19.658   0.3906  386.883   15.356  390.389   21.690  383.361   21.745   19.747   0.5492   19.568   0.5556 0.1788216 0.7812282 
1 1 1   -5    5   12 o   2.1840   0.5994   2.9486   3.7519   3.4212   5.2492   2.4550   5.3646   2.2287   0.8492   2.1393   0.8462 0.8944178E-01 1.198765 
1 1 1   -5    5   13 o   30.475   0.4660  930.121   28.403  938.808   40.208  921.468   40.128   30.617   0.6566   30.333   0.6615 0.2844028 0.9320304 
1 1 1   -5    5   14 o   32.976   0.4871  1089.44   32.117  1062.48   45.483  1116.25   45.359   32.569   0.6983   33.384   0.6793 -0.8155212 0.9742025 
1 1 1   -5    5   15 o   43.812   0.5773  1923.50   50.580  1899.19   71.600  1947.72   71.462   43.535   0.8223   44.089   0.8104 -0.5540085 1.154556 
1 1 1   -5    5   16 o   66.191   0.7869  4393.54  104.176  4384.91  147.408  4402.15  147.246   66.126   1.1146   66.256   1.1112 -0.1304321 1.573872 
1 1 1   -5    5   17 o   35.409   0.5118  1255.01   36.244  1247.59   51.347  1262.37   51.166   35.304   0.7272   35.513   0.7204 -0.2087860 1.023615 
1 1 1   -5    5   18 o   8.6644   0.5497   73.935   9.0005   78.817   15.751   71.568   10.967   8.8720   0.8877   8.4568   0.6484 0.4151945 1.099314 
1 1 1   -5    5   19 o   41.194   0.6965  1702.48   53.830  1690.63   93.988  1708.26   65.666   41.077   1.1441   41.311   0.7948 -0.2345467 1.393025 
1 1 1   -5    5   20 o   14.766   0.5174  214.060   14.369  230.257   25.439  206.471   17.413   15.166   0.8387   14.365   0.6061 0.8011503 1.034759 
1 1 1   -5    5   21 o   72.265   1.2037  5243.07  173.964  5279.96  247.239  5206.90  244.822   72.516   1.7047   72.013   1.6998 0.5026321 2.407392 
1 1 1   -5    5   22 o   43.156   0.8261  1864.42   71.300  1864.42   71.300   0.0000   0.0000   43.156   0.8261  ?   ?       ?      ? 
1 1 1   -5    5   23 o   20.733   0.6297  430.133   26.110  430.133   26.110   0.0000   0.0000   20.733   0.6297  ?   ?       ?      ? 
1 1 1   -5    5   24 o   25.757   0.6729  663.958   34.665  663.958   34.665   0.0000   0.0000   25.757   0.6729  ?   ?       ?      ? 
1 1 1   -5    5   25 o   47.207   0.7522  2212.89   67.317  2298.46  116.353  2169.83   82.532   47.870   1.2153   46.544   0.8866 1.325981 1.504335 
1 1 1   -5    5   26 f   35.114   0.6448  1227.96   42.888  1257.86   74.014  1212.85   52.623   35.423   1.0447   34.804   0.7560 0.6194954 1.289551 
1 1 1   -5    5   27 f   29.882   0.6202  900.814   35.035  875.797   59.930  913.803   43.182   29.555   1.0139   30.210   0.7147 -0.6543140 1.240459 
1 1 1   -5    5   28 o   27.755   0.4990  773.204   27.557  677.798   38.721  871.115   39.226   26.014   0.7442   29.496   0.6649 -3.482037 0.9980093 
1 1 1   -5    5   29 o   21.921   0.4820  481.169   21.126  464.442   29.547  498.666   30.220   21.531   0.6861   22.311   0.6772 -0.7797070 0.9640634 
1 1 1   -5    5   30 o   3.0553   0.9165   0.3352   9.7118  -0.7666   14.391   1.2565   13.160   3.0667   1.3139   3.0439   1.2782 0.2278066E-01 1.833047 
1 1 1   -5    5   31 o   30.302   0.5155  921.164   31.226  892.207   44.258  949.867   44.064   29.826   0.7419   30.778   0.7158 -0.9518032 1.030963 
1 1 1   -5    5   32 o   26.006   0.4978  678.396   25.889  675.450   36.818  681.277   36.412   25.949   0.7094   26.062   0.6986 -0.1129246 0.9956281 
1 1 1   -5    5   33 o   11.170   0.5827  125.463   12.985  136.762   18.471  114.422   18.258   11.670   0.7914   10.671   0.8555 0.9993734 1.165421 
1 1 1   -5    5   34 o   25.306   0.4988  642.742   25.241  636.334   35.856  649.036   35.539   25.180   0.7120   25.432   0.6987 -0.2517700 0.9975625 
1 1 1   -5    5   35 o   28.274   0.5110  802.940   28.893  802.842   40.834  803.038   40.889   28.272   0.7221   28.276   0.7230 -0.3305435E-02 1.021904 
1 1 1   -5    5   36 o   15.823   0.5179  251.456   16.389  253.539   23.107  249.348   23.248   15.889   0.7271   15.756   0.7377 0.1328573 1.035856 
1 1 1   -5    5   37 o   18.401   0.5030  340.320   18.511  343.720   26.218  336.939   26.139   18.493   0.7089   18.309   0.7138 0.1839733 1.006007 
1 1 1   -5    5   38 o   19.504   0.5079  383.433   19.755  352.668   28.084  413.565   27.794   18.723   0.7500   20.285   0.6851 -1.562275 1.015786 
1 1 1   -5    5   39 o   20.246   0.5064  412.445   20.495  398.362   29.051  426.400   28.918   19.900   0.7299   20.593   0.7021 -0.6929665 1.012822 
1 1 1   -5    5   40 o   16.700   0.7490  280.726   25.015   0.0000   0.0000  280.726   25.015  ?   ?    16.700   0.7490      ?      ? 
1 1 1   -5    5   41 o   23.969   0.7194  578.424   34.485   0.0000   0.0000  578.424   34.485  ?   ?    23.969   0.7194      ?      ? 
1 1 1   -5    5   42 o   11.505   0.8644  133.808   19.891   0.0000   0.0000  133.808   19.891  ?   ?    11.505   0.8644      ?      ? 
1 1 1   -5    5   43 o   15.767   0.7689  252.999   24.179  249.217   32.904  257.439   35.650   15.648   1.0514   15.885   1.1221 -0.2367506 1.537716 
1 1 1   -5    5   44 o   15.311   0.8094  244.893   24.250  283.702   33.074  199.772   35.662   16.695   0.9905   13.928   1.2803 2.767269 1.618723 
1 1 1   -5    5   45 o   11.231   0.7803  128.459   17.147  135.061   27.517  124.267   21.924   11.437   1.2030   11.025   0.9943 0.4112520 1.560691 
1 1 1   -5    5   46 o   16.919   0.7303  294.508   24.677  280.559   35.203  307.986   34.603   16.510   1.0661   17.328   0.9984 -0.8185215 1.460651 
1 1 1   -5    5   47 o   10.284   0.7865  103.014   15.646   83.136   19.376  140.256   26.522   8.9570   1.0816   11.611   1.1421 -2.653629 1.573020 
1 1 1   -5    5   48 o   11.624   0.6117  138.725   14.197  128.978   19.988  148.648   20.167   11.203   0.8921   12.046   0.8371 -0.8433981 1.223354 
1 1 1   -5    5   49 o   4.1032   1.0161   15.599   11.065   4.3004   16.054   25.823   15.271   3.3798   1.4150   4.8267   1.4586 -1.446892 2.032177 
1 1 1   -5    5   50 o   12.422   0.5987  160.314   14.849  149.274   20.916  171.533   21.085   11.975   0.8733   12.868   0.8193 -0.8921576 1.197459 
1 1 1   -5    5   51 o   8.6050   0.7202   78.385   12.328   90.097   17.977   67.990   16.937   9.2314   0.9737   7.9787   1.0614 1.252668 1.440383 
1 1 1   -5    5   52 o   6.5966   0.8959   49.474   11.553   45.681   16.637   53.007   16.056   6.2475   1.3693   6.9458   1.1558 -0.6982765 1.791868 
1 1 1   -5    5   53 o   8.5162   0.7355   79.611   12.483   74.134   17.891   84.806   17.424   8.1923   1.0919   8.8401   0.9855 -0.6478004 1.470916 
1 1 1   -5    6    1 o   21.835   0.4451  477.128   19.431  487.704   27.387  466.408   27.572   22.079   0.6202   21.591   0.6385 0.4877529 0.8901532 
1 1 1   -5    6    2 o   36.352   0.5319  1322.72   38.663  1356.58   54.576  1288.60   54.778   36.819   0.7411   35.884   0.7633 0.9351196 1.063898 
1 1 1   -5    6    3 o   35.619   0.5198  1269.85   37.018  1295.61   52.206  1243.80   52.499   35.982   0.7254   35.255   0.7446 0.7273560 1.039531 
1 1 1   -5    6    4 o   40.149   0.5472  1613.22   43.928  1566.80   61.878  1660.40   62.372   39.566   0.7820   40.732   0.7657 -1.165375 1.094385 
1 1 1   -5    6    5 o   47.662   0.6088  2274.08   58.032  2266.48   81.740  2281.80   82.404   47.581   0.8589   47.742   0.8630 -0.1602554 1.217613 
1 1 1   -5    6    6 o   42.946   0.5602  1846.25   48.104  1784.13   67.662  1909.73   68.402   42.215   0.8014   43.677   0.7830 -1.461834 1.120445 
1 1 1   -5    6    7 o   40.265   0.5355  1624.07   43.105  1668.26   60.651  1578.96   61.273   40.820   0.7429   39.710   0.7715 1.109440 1.071046 
1 1 1   -5    6    8 o   20.554   0.3888  422.714   15.979  410.682   22.423  435.130   22.778   20.257   0.5535   20.851   0.5462 -0.5944748 0.7776075 
1 1 1   -5    6    9 o   12.394   0.3641  153.738   9.0240  152.383   12.699  155.121   12.826   12.339   0.5146   12.449   0.5151 -0.1103430 0.7281099 
1 1 1   -5    6   10 o   27.013   0.4324  730.700   23.356  714.723   32.948  746.838   33.114   26.715   0.6166   27.310   0.6063 -0.5942612 0.8647610 
1 1 1   -5    6   11 o   34.181   0.4878  1170.49   33.350  1171.55   47.151  1169.43   47.176   34.197   0.6894   34.165   0.6904 0.3107452E-01 0.9756787 
1 1 1   -5    6   12 o   29.647   0.4569  880.271   27.093  876.866   38.335  883.669   38.296   29.590   0.6478   29.705   0.6446 -0.1147728 0.9138445 
1 1 1   -5    6   13 o   37.276   0.5173  1392.01   38.565  1408.13   54.585  1375.95   54.494   37.492   0.7280   37.060   0.7352 0.4314384 1.034634 
1 1 1   -5    6   14 o   50.779   0.6375  2585.44   64.737  2628.82   91.619  2542.19   91.484   51.206   0.8946   50.353   0.9084 0.8528633 1.274993 
1 1 1   -5    6   15 o   44.328   0.5829  1968.33   51.677  1974.47   73.198  1962.22   72.967   44.397   0.8244   44.259   0.8243 0.1379623 1.165782 
1 1 1   -5    6   16 o   40.186   0.5497  1617.10   44.173  1588.56   62.580  1645.44   62.362   39.832   0.7855   40.540   0.7691 -0.7078209 1.099381 
1 1 1   -5    6   17 o   79.741   0.9197  6377.47  146.674  6411.39  207.539  6343.62  207.317   79.953   1.2979   79.529   1.3034 0.4246521 1.839393 
1 1 1   -5    6   18 o   9.4534   0.5580   90.979   9.7450   85.420   17.256   93.582   11.808   9.2359   0.9342   9.6709   0.6105 -0.4350224 1.115977 
1 1 1   -5    6   19 o   73.899   1.0603  5467.92  147.562  5512.06  256.637  5446.12  180.358   74.081   1.7321   73.717   1.2233 0.3635788 2.120568 
1 1 1   -5    6   20 o   41.460   0.7113  1741.67   55.011  1664.83   96.157  1779.05   67.071   40.761   1.1795   42.159   0.7954 -1.398235 1.422673 
1 1 1   -5    6   21 o   52.842   0.8104  2790.60   81.087  2776.27   99.626  2818.72  139.569   52.657   0.9460   53.027   1.3160 -0.3697510 1.620742 
1 1 1   -5    6   22 o   60.171   0.8931  3612.98  101.812  3577.50  125.028  3682.81  175.411   59.759   1.0461   60.582   1.4477 -0.8235893 1.786108 
1 1 1   -5    6   23 o   34.109   0.7401  1164.54   50.486  1164.54   50.486   0.0000   0.0000   34.109   0.7401  ?   ?       ?      ? 
1 1 1   -5    6   24 o   54.628   0.8710  3046.50   88.723  3149.48  108.526  2838.95  154.066   56.073   0.9677   53.182   1.4485 2.891056 1.741988 
1 1 1   -5    6   25 o   63.675   0.9577  4082.90  114.635  4107.31  140.226  4033.73  199.042   64.006   1.0954   63.344   1.5711 0.6619797 1.915302 
1 1 1   -5    6   26 o   61.951   0.9249  3855.98  108.172  3844.93  186.698  3861.56  132.718   61.843   1.5094   62.059   1.0693 -0.2154579 1.849818 
1 1 1   -5    6   27 o   25.284   0.5946  647.654   28.185  619.445   48.796  661.778   34.527   24.858   0.9815   25.710   0.6715 -0.8522892 1.189206 
1 1 1   -5    6   28 o   49.788   0.7982  2500.74   74.957  2453.37  129.056  2524.85   92.080   49.395   1.3064   50.180   0.9175 -0.7842484 1.596365 
1 1 1   -5    6   29 o   22.824   0.4861  521.937   22.166  490.143   31.115  554.699   31.585   22.117   0.7034   23.531   0.6711 -1.413570 0.9722198 
1 1 1   -5    6   30 o   30.533   0.5134  934.903   31.336  900.417   44.365  969.238   44.268   29.969   0.7402   31.096   0.7118 -1.127155 1.026897 
1 1 1   -5    6   31 o   43.713   0.6052  1918.68   52.912  1929.70   74.954  1907.72   74.704   43.838   0.8549   43.588   0.8569 0.2507935 1.210447 
1 1 1   -5    6   32 o   12.151   0.5591  148.224   13.505  170.754   19.466  127.319   18.751   13.044   0.7462   11.258   0.8327 1.785475 1.118127 
1 1 1   -5    6   33 f   7.7712   0.7342   61.582   11.213   48.763   15.925   74.184   15.790   6.9531   1.1452   8.5892   0.9192 -1.636062 1.468455 
1 1 1   -5    6   34 o   16.514   0.5059  273.968   16.695  267.046   23.870  280.598   23.360   16.308   0.7318   16.720   0.6986 -0.4116974 1.011714 
1 1 1   -5    6   35 o   15.948   0.5064  255.598   16.134  269.404   22.818  241.795   22.816   16.381   0.6965   15.515   0.7353 0.8655710 1.012794 
1 1 1   -5    6   36 o   24.803   0.4994  617.863   24.772  609.476   34.986  626.295   35.079   24.633   0.7101   24.972   0.7024 -0.3387814 0.9988097 
1 1 1   -5    6   37 o   12.557   0.5600  158.683   14.054  167.168   20.023  150.444   19.731   12.890   0.7767   12.225   0.8070 0.6647072 1.120056 
1 1 1   -5    6   38 o   35.769   0.5591  1288.16   39.996  1294.39   56.620  1281.95   56.505   35.856   0.7896   35.682   0.7918 0.1733742 1.118171 
1 1 1   -5    6   39 o   9.4827   0.9400   90.823   17.827   0.0000   0.0000   90.823   17.827  ?   ?    9.4827   0.9400      ?      ? 
1 1 1   -5    6   40 o   12.913   0.8055  168.049   20.804   0.0000   0.0000  168.049   20.804  ?   ?    12.913   0.8055      ?      ? 
1 1 1   -5    6   41 o   19.916   0.6061  398.591   24.142   0.0000   0.0000  398.591   24.142  ?   ?    19.916   0.6061      ?      ? 
1 1 1   -5    6   42 o   17.042   0.6398  300.807   20.462  273.337   34.789  315.337   25.301   16.394   1.0610   17.689   0.7151 -1.295492 1.279518 
1 1 1   -5    6   43 o   20.698   0.6107  433.862   24.176  433.083   40.584  434.291   30.100   20.647   0.9828   20.750   0.7253 -0.1029301 1.221460 
1 1 1   -5    6   44 o   20.054   0.7313  410.180   29.223  409.614   39.668  410.853   43.214   20.056   0.9890   20.052   1.0775 0.3499985E-02 1.462579 
1 1 1   -5    6   45 o   30.504   0.6681  961.168   39.089  907.782   64.165  992.673   49.292   29.728   1.0792   31.281   0.7879 -1.553007 1.336213 
1 1 1   -5    6   46 o   27.523   0.7280  778.683   40.069  792.990   56.932  764.642   56.402   27.777   1.0248   27.269   1.0342 0.5077705 1.455958 
1 1 1   -5    6   47 o   7.0178   1.0692   57.957   14.277   67.891   17.760   39.808   24.005   8.0867   1.0981   5.9489   1.8348 2.137799 2.138329 
1 1 1   -5    6   48 o   13.061   0.6778  172.972   17.175  163.437   21.552  189.568   28.433   12.620   0.8539   13.502   1.0529 -0.8822203 1.355597 
1 1 1   -5    6   49 o   7.3146   0.8615   57.758   12.240   50.564   17.264   65.028   17.355   6.7669   1.3230   7.8623   1.1037 -1.095357 1.722974 
1 1 1   -5    6   50 o   10.900   0.6338  124.183   13.799  131.747   19.571  116.705   19.460   11.244   0.8703   10.556   0.9217 0.6872435 1.267670 
1 1 1   -5    6   51 o   6.2411   0.9311   44.703   11.476   33.207   16.550   55.349   15.927   5.3116   1.4948   7.1705   1.1106 -1.858846 1.862226 
1 1 1   -5    6   52 f   10.422   0.6376  115.609   13.231  104.308   18.777  126.755   18.648   9.8810   0.9501   10.962   0.8505 -1.081302 1.275226 
1 1 1   -5    6   53 o   5.2769   1.0541   34.620   11.594   35.033   17.057   34.265   15.807   5.2827   1.5277   5.2710   1.4527 0.1177549E-01 2.108175 
1 1 1   -5    7    1 o   33.300   0.5171  1109.78   34.432  1083.01   48.528  1136.93   48.861   32.895   0.7376   33.704   0.7248 -0.8094864 1.034159 
1 1 1   -5    7    2 o   50.289   0.6464  2532.36   65.011  2496.41   91.730  2568.65   92.149   49.930   0.9186   50.648   0.9097 -0.7180023 1.292807 
1 1 1   -5    7    3 o   13.175   0.3948  173.744   10.389  162.483   14.622  185.225   14.764   12.743   0.5737   13.606   0.5425 -0.8630075 0.7896028 
1 1 1   -5    7    4 o   18.995   0.4033  360.963   15.320  352.505   21.524  369.647   21.811   18.769   0.5734   19.220   0.5674 -0.4510956 0.8066593 
1 1 1   -5    7    5 o   4.2957   0.4878   18.766   4.0397   14.964   5.5689   22.989   5.8688   3.7987   0.7595   4.7927   0.6123 -0.9940217 0.9755938 
1 1 1   -5    7    6 o   22.892   0.4093  524.593   18.730  526.697   26.127  522.369   26.864   22.940   0.5695   22.845   0.5880 0.9508705E-01 0.8185213 
1 1 1   -5    7    7 f   50.450   0.6256  2551.00   63.113  2489.58   88.798  2613.69   89.720   49.836   0.8909   51.065   0.8785 -1.228779 1.251185 
1 1 1   -5    7    8 f   5.8062   0.4215   33.745   4.8064   25.746   6.5890   42.841   7.0265   5.0703   0.6498   6.5420   0.5370 -1.471731 0.8429672 
1 1 1   -5    7    9 o   2.3757   0.5656   4.8286   3.3843   7.9494   4.7477   1.6046   4.8255   2.7878   0.8059   1.9636   0.7937 0.8241932 1.131168 
1 1 1   -5    7   10 o   25.531   0.4241  653.259   21.619  608.472   30.484  698.574   30.663   24.649   0.6184   26.413   0.5805 -1.764334 0.8481137 
1 1 1   -5    7   11 o   43.989   0.5721  1939.54   50.329  1933.60   71.148  1945.49   71.205   43.922   0.8099   44.057   0.8081 -0.1351013 1.144125 
1 1 1   -5    7   12 o   21.157   0.4054  448.425   17.139  427.529   24.276  469.193   24.201   20.665   0.5874   21.649   0.5589 -0.9847069 0.8108231 
1 1 1   -5    7   13 f   2.8292   0.6615   7.5876   4.3716   6.5134   6.1875   8.6582   6.1774   2.6975   0.9373   2.9608   0.9336 -0.2633247 1.322955 
1 1 1   -5    7   14 o   24.660   0.4305  608.783   21.232  602.554   30.115  614.940   29.940   24.535   0.6137   24.786   0.6040 -0.2512646 0.8610705 
1 1 1   -5    7   15 o   46.526   0.6012  2168.21   55.940  2136.82   79.263  2199.36   78.960   46.190   0.8580   46.862   0.8425 -0.6723785 1.202460 
1 1 1   -5    7   16 o   47.936   0.6155  2301.23   58.993  2364.94   83.566  2237.94   83.293   48.598   0.8598   47.274   0.8810 1.324520 1.230965 
1 1 1   -5    7   17 o  126.501   1.4044 16108.93  355.285 15867.88  502.560 16349.77  502.339  125.549   2.0015  127.454   1.9707 -1.905052 2.808805 
1 1 1   -5    7   18 o   65.961   0.9829  4413.22  121.186  4221.11  210.966  4507.83  148.049   64.843   1.6268   67.080   1.1035 -2.237091 1.965735 
1 1 1   -5    7   19 o   30.470   0.6161  951.555   34.706  870.105   60.920  990.690   42.228   29.474   1.0334   31.465   0.6710 -1.990446 1.232192 
1 1 1   -5    7   20 o   40.847   0.7003  1680.75   53.499  1642.42   93.583  1699.35   65.205   40.489   1.1557   41.205   0.7912 -0.7162437 1.400563 
1 1 1   -5    7   21 o   69.227   1.0096  4830.78  131.725  4878.53  161.687  4736.55  227.150   69.775   1.1586   68.680   1.6537 1.095459 2.019187 
1 1 1   -5    7   22 o   27.853   0.5755  778.199   30.449  781.555   37.622  771.828   51.840   27.945   0.6731   27.761   0.9337 0.1844387 1.151035 
1 1 1   -5    7   23 o   38.978   0.7910  1520.93   61.665  1520.93   61.665   0.0000   0.0000   38.978   0.7910  ?   ?       ?      ? 
1 1 1   -5    7   24 o   33.723   0.6467  1145.36   40.943  1157.44   50.070  1120.99   71.129   34.003   0.7363   33.444   1.0634 0.5590973 1.293405 
1 1 1   -5    7   25 o   25.715   0.6034  674.506   28.893  697.296   35.297  628.225   50.300   26.393   0.6687   25.037   1.0045 1.356674 1.206714 
1 1 1   -5    7   26 o   11.979   0.6835  154.802   14.735  116.468   25.493  174.035   18.057   10.773   1.1831   13.185   0.6848 -2.411250 1.367013 
1 1 1   -5    7   27 o   38.985   0.6765  1508.10   50.093  1572.33   86.311  1475.48   61.513   39.590   1.0901   38.379   0.8014 1.210915 1.352939 
1 1 1   -5    7   28 o   25.519   0.5874  645.935   28.559  675.470   48.926  630.671   35.172   25.947   0.9428   25.091   0.7009 0.8569469 1.174785 
1 1 1   -5    7   29 o   32.216   0.5211  1040.22   33.573  1034.01   47.490  1046.43   47.469   32.120   0.7393   32.312   0.7345 -0.1928673 1.042139 
1 1 1   -5    7   30 o   26.629   0.4948  710.818   26.347  690.988   37.118  730.954   37.403   26.254   0.7069   27.004   0.6925 -0.7499371 0.9896173 
1 1 1   -5    7   31 o   17.356   0.4993  302.470   17.310  286.820   24.603  317.813   24.361   16.909   0.7275   17.803   0.6842 -0.8933601 0.9986644 
1 1 1   -5    7   32 o   21.077   0.4904  445.928   20.659  430.534   29.341  461.063   29.092   20.715   0.7082   21.439   0.6785 -0.7248077 0.9807675 
1 1 1   -5    7   33 o   22.316   0.4921  499.673   21.959  493.384   31.207  505.840   30.905   22.176   0.7036   22.456   0.6881 -0.2797947 0.9841921 
1 1 1   -5    7   34 o   31.841   0.5281  1018.45   33.627  1013.51   47.717  1023.32   47.396   31.763   0.7511   31.918   0.7424 -0.1550407 1.056143 
1 1 1   -5    7   35 o   30.432   0.5218  929.954   31.744  967.891   45.156  892.890   44.634   31.047   0.7272   29.816   0.7485 1.230783 1.043584 
1 1 1   -5    7   36 o   23.665   0.4993  562.630   23.630  570.577   33.690  554.933   33.153   23.829   0.7069   23.501   0.7054 0.3287010 0.9986141 
1 1 1   -5    7   37 o   25.704   0.5059  664.295   25.998  686.290   36.852  642.502   36.682   26.130   0.7052   25.279   0.7256 0.8511353 1.011779 
1 1 1   -5    7   38 o   15.188   0.6359  232.907   18.444  232.152   31.064  233.318   22.922   15.149   1.0253   15.227   0.7527 -0.7821751E-01 1.271886 
1 1 1   -5    7   39 o   11.042   0.8566  122.961   18.918   0.0000   0.0000  122.961   18.918  ?   ?    11.042   0.8566      ?      ? 
1 1 1   -5    7   40 o   10.952   0.7308  120.748   16.007   0.0000   0.0000  120.748   16.007  ?   ?    10.952   0.7308      ?      ? 
1 1 1   -5    7   41 o   20.790   0.7320  435.337   30.436   0.0000   0.0000  435.337   30.436  ?   ?    20.790   0.7320      ?      ? 
1 1 1   -5    7   42 f   8.9998   0.8654   83.896   14.690   79.662   25.012   86.125   18.149   8.7884   1.4230   9.2113   0.9852 -0.4228535 1.730773 
1 1 1   -5    7   43 o   5.7931   0.9900   38.957   13.088   6.5522   21.310   58.587   16.585   4.0091   1.6499   7.5772   1.0944 -3.568097 1.979918 
1 1 1   -5    7   44 o   17.799   0.6546  325.101   22.487  310.204   36.499  334.215   28.548   17.426   1.0473   18.172   0.7855 -0.7459240 1.309125 
1 1 1   -5    7   45 o   17.968   0.6462  328.646   22.475  332.095   36.773  326.590   28.395   17.998   1.0216   17.937   0.7915 0.6159401E-01 1.292331 
1 1 1   -5    7   46 o   9.0501   1.3947   86.302   25.245   86.302   25.245   0.0000   0.0000   9.0501   1.3947  ?   ?       ?      ? 
1 1 1   -5    7   47 o   15.382   0.6570  240.951   19.385  235.365   24.098  251.192   32.629   15.188   0.7933   15.576   1.0474 -0.3876190 1.313946 
1 1 1   -5    7   48 o   8.8859   0.8777   83.280   14.899   82.830   18.538   84.101   25.040   8.9241   1.0387   8.8476   1.4151 0.7650757E-01 1.755336 
1 1 1   -5    7   49 o   7.8727   0.7713   65.172   12.123   70.821   17.501   59.961   16.808   8.2091   1.0660   7.5363   1.1151 0.6728396 1.542660 
1 1 1   -5    7   50 o   5.8706   0.9301   39.186   11.604   61.986   16.571   17.245   16.256   7.6207   1.0872   4.1205   1.5093 3.500206 1.860136 
1 1 1   -5    7   51 o   8.1435   0.7660   71.395   12.462   74.546   17.542   68.185   17.707   8.3416   1.0515   7.9454   1.1143 0.3962755 1.532076 
1 1 1   -5    7   52 o   4.2148   1.0272   20.093   10.765   14.018   15.636   25.567   14.844   3.7922   1.4605   4.6374   1.4449 -0.8452256 2.054476 
1 1 1   -5    7   53 o   3.6987   1.0124   13.361   10.958   6.9403   16.182   18.799   14.893   3.3551   1.4135   4.0423   1.4497 -0.6871645 2.024752 
1 1 1   -5    8    1 o   7.8476   0.4332   61.627   6.7911   65.672   9.7021   57.742   9.5089   8.1002   0.5989   7.5951   0.6260 0.5051131 0.8663315 
1 1 1   -5    8    2 o   63.365   0.7666  4027.25   97.145  3996.14  137.160  4058.56  137.608   63.119   1.0865   63.611   1.0816 -0.4919319 1.533124 
1 1 1   -5    8    3 o   35.412   0.5175  1255.79   36.648  1235.65   51.642  1276.22   52.017   35.126   0.7351   35.698   0.7286 -0.5723801 1.034987 
1 1 1   -5    8    4 o   7.1202   0.4087   50.897   5.8020   54.135   8.0897   47.467   8.3261   7.3544   0.5500   6.8859   0.6046 0.4684525 0.8173094 
1 1 1   -5    8    5 o   21.576   0.4093  466.335   17.648  475.180   24.615  456.978   25.316   21.788   0.5649   21.365   0.5925 0.4224529 0.8185971 
1 1 1   -5    8    6 o   17.151   0.3808  294.085   13.055  284.056   18.077  305.016   18.872   16.846   0.5366   17.456   0.5406 -0.6103230 0.7616498 
1 1 1   -5    8    7 o   12.032   0.3645  144.626   8.7615  136.956   12.099  153.083   12.704   11.697   0.5172   12.367   0.5137 -0.6695910 0.7289216 
1 1 1   -5    8    8 o   20.537   0.3912  422.051   16.055  399.438   22.441  445.758   22.978   19.974   0.5618   21.101   0.5445 -1.127125 0.7823280 
1 1 1   -5    8    9 f   19.634   0.3885  385.873   15.230  356.821   21.319  416.153   21.765   18.878   0.5646   20.389   0.5337 -1.510513 0.7769765 
1 1 1   -5    8   10 o   10.050   0.3775  101.109   7.5859  100.118   10.797  102.075   10.661   10.001   0.5398   10.098   0.5278 -0.9751129E-01 0.7549749 
1 1 1   -5    8   11 o   20.493   0.3996  420.721   16.359  398.349   23.148  443.043   23.122   19.947   0.5802   21.038   0.5495 -1.090523 0.7991537 
1 1 1   -5    8   12 o   7.2689   0.4244   52.987   6.1591   49.878   8.7704   56.012   8.6514   7.0579   0.6213   7.4800   0.5783 -0.4220333 0.8488021 
1 1 1   -5    8   13 o   7.5989   0.4311   57.905   6.5400   54.997   9.3635   60.676   9.1386   7.4120   0.6316   7.7858   0.5869 -0.3738279 0.8622054 
1 1 1   -5    8   14 o   15.346   0.3953  235.873   12.123  225.954   17.232  245.595   17.060   15.026   0.5734   15.666   0.5445 -0.6400089 0.7906994 
1 1 1   -5    8   15 o   18.529   0.4094  343.690   15.138  373.327   21.580  314.980   21.240   19.316   0.5586   17.742   0.5986 1.574293 0.8187301 
1 1 1   -5    8   16 o   23.524   0.4356  554.237   20.475  530.351   29.114  577.610   28.800   23.022   0.6323   24.026   0.5993 -1.004658 0.8712274 
1 1 1   -5    8   17 o   66.168   0.9780  4418.56  121.289  4311.01  211.151  4471.52  148.173   65.528   1.6111   66.807   1.1090 -1.278236 1.955913 
1 1 1   -5    8   18 o   29.675   0.5809  872.367   32.401  907.969   57.010  855.380   39.379   30.113   0.9466   29.237   0.6734 0.8755779 1.161725 
1 1 1   -5    8   19 o   46.531   0.7485  2161.29   65.453  2190.05  114.468  2147.32   79.783   46.748   1.2243   46.314   0.8613 0.4330978 1.496941 
1 1 1   -5    8   20 o   61.276   0.9028  3753.24  104.759  3731.64  128.701  3795.66  180.339   61.039   1.0543   61.514   1.4658 -0.4756927 1.805584 
1 1 1   -5    8   21 o   30.587   0.5822  924.751   34.083  897.139   42.144  976.951   57.946   29.940   0.7038   31.234   0.9276 -1.293966 1.164385 
1 1 1   -5    8   22 o   7.6712   0.7241   62.660   10.264   74.544   13.536   46.581   15.745   8.6292   0.7843   6.7132   1.2175 1.915985 1.448300 
1 1 1   -5    8   23 o   23.438   0.5816  555.829   25.464  566.768   31.072  533.460   44.432   23.798   0.6528   23.078   0.9627 0.7201481 1.163155 
1 1 1   -5    8   24 o   10.299   0.6568  102.479   12.929   94.320   15.815  118.917   22.446   9.7049   0.8148   10.892   1.0304 -1.187572 1.313606 
1 1 1   -5    8   25 o   71.807   1.0456  5155.33  141.673  5101.73  173.243  5263.54  246.157   71.305   1.2148   72.309   1.7021 -1.004044 2.091150 
1 1 1   -5    8   26 o   9.5233   0.9188   90.508   17.440   83.932   23.524   98.534   25.989   9.1420   1.2866   9.9045   1.3120 -0.7625065 1.837542 
1 1 1   -5    8   27 o   44.543   0.7224  1956.84   61.296  2099.29  105.632  1884.53   75.263   45.725   1.1551   43.362   0.8679 2.363766 1.444774 
1 1 1   -5    8   28 o   15.201   0.6210  234.939   17.843  221.895   30.287  241.874   22.082   14.866   1.0187   15.537   0.7106 -0.6709709 1.242042 
1 1 1   -5    8   29 o   34.114   0.5331  1167.04   36.357  1123.96   51.372  1210.28   51.461   33.482   0.7672   34.747   0.7405 -1.264999 1.066258 
1 1 1   -5    8   30 o   13.417   0.5347  181.947   14.042  136.652   19.516  230.570   20.220   11.668   0.8363   15.166   0.6666 -3.498537 1.069466 
1 1 1   -5    8   31 f   39.616   0.5750  1576.35   45.544  1537.30   64.604  1614.92   64.215   39.126   0.8256   40.106   0.8006 -0.9805908 1.149996 
1 1 1   -5    8   32 o   33.235   0.5312  1109.05   35.298  1077.84   50.011  1140.04   49.827   32.767   0.7631   33.703   0.7392 -0.9361572 1.062454 
1 1 1   -5    8   33 o   14.381   0.5205  207.727   14.960  198.538   21.177  216.881   21.136   14.062   0.7530   14.700   0.7189 -0.6378355 1.041083 
1 1 1   -5    8   34 f   19.252   0.5970  376.819   21.762  360.264   36.911  385.639   26.942   18.905   0.9762   19.599   0.6873 -0.6938629 1.193936 
1 1 1   -5    8   35 o   4.3203   1.0717   15.611   11.145   22.562   18.603   11.718   13.920   4.8433   1.6267   3.7974   1.3958 1.045888 2.143444 
1 1 1   -5    8   36 o   10.944   0.7447  126.919   15.104  104.172   25.480  139.244   18.755   10.126   1.2581   11.763   0.7972 -1.636586 1.489462 
1 1 1   -5    8   37 o   8.5253   0.8188   70.987   13.382   83.262   23.101   64.787   16.417   9.0463   1.2768   8.0042   1.0255 1.042164 1.637672 
1 1 1   -5    8   38 o   10.893   0.7360  120.739   15.231  117.984   25.790  122.214   18.874   10.776   1.1966   11.010   0.8571 -0.2336712 1.471916 
1 1 1   -5    8   39 o   20.701   0.5953  430.300   24.648   0.0000   0.0000  430.300   24.648  ?   ?    20.701   0.5953      ?      ? 
1 1 1   -5    8   40 o   14.105   0.7915  200.565   22.327   0.0000   0.0000  200.565   22.327  ?   ?    14.105   0.7915      ?      ? 
1 1 1   -5    8   41 o   23.663   0.7133  563.889   33.758   0.0000   0.0000  563.889   33.758  ?   ?    23.663   0.7133      ?      ? 
1 1 1   -5    8   42 o   23.524   0.6171  562.579   27.450  551.888   46.972  568.123   33.827   23.307   1.0077   23.741   0.7124 -0.4339848 1.234103 
1 1 1   -5    8   43 o   13.098   0.6636  169.942   16.766  190.328   28.295  158.911   20.814   13.667   1.0352   12.530   0.8306 1.137266 1.327180 
1 1 1   -5    8   44 o   10.539   0.7970  111.258   16.384  126.610   26.895  102.199   20.661   11.081   1.2136   9.9971   1.0333 1.083753 1.593911 
1 1 1   -5    8   45 o   11.254   0.8277  139.925   17.171  101.581   27.811  163.546   21.828   9.8366   1.4136   12.672   0.8613 -2.835254 1.655343 
1 1 1   -5    8   46 o   9.9850   1.0020  106.229   19.080   79.810   26.005  137.037   28.081   8.5140   1.5855   11.456   1.2256 -2.942101 2.004009 
1 1 1   -5    8   47 o   10.882   0.7628  126.276   15.771  135.450   19.939  110.943   25.777   11.496   0.8672   10.268   1.2552 1.227856 1.525688 
1 1 1   -5    8   48 o   15.298   0.6993  256.835   19.687  288.067   24.573  200.863   32.897   16.799   0.7314   13.797   1.1922 3.001974 1.398643 
1 1 1   -5    8   49 o   7.9633   0.7649   67.041   12.163   71.037   17.172   63.018   17.230   8.2158   1.0450   7.7109   1.1172 0.5049915 1.529812 
1 1 1   -5    8   50 o   18.074   0.5214  336.878   18.845  329.270   26.436  344.737   26.872   17.864   0.7399   18.283   0.7349 -0.4185772 1.042844 
1 1 1   -5    8   51 o   4.0903   0.9396   15.050   10.963  -7.4894   16.248   33.889   14.855   2.7944   1.2816   5.3863   1.3744 -2.591853 1.879213 
1 1 1   -5    8   52 o   4.9200   1.0216   29.162   11.495   16.116   16.618   41.130   15.916   3.9542   1.5098   5.8858   1.3766 -1.931558 2.043208 
1 1 1   -5    9    1 o   77.660   0.9170  6066.32  142.425  6003.32  201.374  6129.38  201.464   77.255   1.3033   78.066   1.2903 -0.8114014 1.834014 
1 1 1   -5    9    2 o   7.3461   0.4230   54.057   6.2120   52.968   8.8610   55.109   8.7111   7.2732   0.6092   7.4191   0.5871 -0.1458650 0.8460041 
1 1 1   -5    9    3 o   33.667   0.5066  1135.38   34.109  1116.05   47.930  1155.21   48.550   33.376   0.7180   33.957   0.7149 -0.5808411 1.013204 
1 1 1   -5    9    4 o   19.654   0.4080  386.521   16.031  374.268   22.380  399.434   22.974   19.334   0.5788   19.974   0.5751 -0.6396046 0.8159163 
1 1 1   -5    9    5 o   24.267   0.4233  589.227   20.535  565.264   28.617  614.664   29.485   23.759   0.6022   24.776   0.5950 -1.016842 0.8466192 
1 1 1   -5    9    6 o   33.582   0.4852  1128.81   32.556  1059.31   45.377  1202.53   46.734   32.516   0.6978   34.647   0.6744 -2.130615 0.9704283 
1 1 1   -5    9    7 o   29.966   0.4556  898.954   27.294  884.199   38.016  914.651   39.211   29.712   0.6397   30.219   0.6488 -0.5066586 0.9111357 
1 1 1   -5    9    8 o   32.738   0.4735  1073.12   30.999  1054.53   43.357  1092.57   44.336   32.448   0.6681   33.028   0.6712 -0.5797043 0.9470311 
1 1 1   -5    9    9 o   47.672   0.6015  2278.14   57.333  2196.79   80.715  2360.97   81.451   46.811   0.8621   48.532   0.8391 -1.720901 1.203098 
1 1 1   -5    9   10 o   45.452   0.5836  2070.75   53.050  2082.50   74.874  2058.89   75.176   45.582   0.8213   45.322   0.8294 0.2601433 1.167210 
1 1 1   -5    9   11 o   22.686   0.4113  515.230   18.659  509.062   26.407  521.380   26.369   22.550   0.5855   22.822   0.5777 -0.2715149 0.8225519 
1 1 1   -5    9   12 o   29.612   0.4587  877.860   27.167  875.888   38.471  879.822   38.368   29.579   0.6503   29.646   0.6471 -0.6650162E-01 0.9174188 
1 1 1   -5    9   13 o   21.904   0.4136  480.134   18.118  478.243   25.770  481.982   25.478   21.861   0.5894   21.946   0.5805 -0.8552170E-01 0.8272523 
1 1 1   -5    9   14 o   22.994   0.4236  529.089   19.481  526.843   27.680  531.294   27.423   22.945   0.6032   23.042   0.5951 -0.9694481E-01 0.8472990 
1 1 1   -5    9   15 o   52.562   0.6564  2766.84   69.003  2803.81   97.799  2730.20   97.371   52.912   0.9242   52.212   0.9325 0.6998787 1.312837 
1 1 1   -5    9   16 o   37.320   0.5265  1394.05   39.297  1384.22   55.795  1403.72   55.358   37.189   0.7502   37.450   0.7391 -0.2615891 1.053077 
1 1 1   -5    9   17 o   15.903   0.5337  261.464   15.646  230.885   27.332  276.368   19.081   15.186   0.8999   16.620   0.5740 -1.434394 1.067419 
1 1 1   -5    9   18 o   11.908   0.5606  147.714   12.291  126.455   21.315  158.302   15.043   11.238   0.9484   12.579   0.5980 -1.340684 1.121154 
1 1 1   -5    9   19 o   34.986   0.6258  1206.87   41.261  1280.14   72.536  1171.82   50.169   35.753   1.0144   34.219   0.7331 1.534302 1.251556 
1 1 1   -5    9   20 o   19.439   0.5191  380.122   19.268  384.758   23.997  371.711   32.324   19.609   0.6119   19.269   0.8388 0.3403893 1.038223 
1 1 1   -5    9   21 o   32.693   0.6182  1086.61   38.125  1121.82   47.120  1019.88   64.876   33.479   0.7037   31.907   1.0167 1.572290 1.236452 
1 1 1   -5    9   22 o   17.130   0.5416  296.941   17.893  306.503   22.694  281.231   29.088   17.501   0.6484   16.759   0.8678 0.7418404 1.083287 
1 1 1   -5    9   23 o   14.124   0.4700  199.703   13.247  198.924   19.384  200.386   18.145   14.097   0.6875   14.150   0.6412 -0.5256176E-01 0.9400898 
1 1 1   -5    9   24 o   32.954   0.6413  1089.92   39.737  1093.85   48.583  1081.99   69.070   33.054   0.7349   32.854   1.0512 0.2000809 1.282597 
1 1 1   -5    9   25 o   36.004   0.6690  1294.15   45.197  1284.70   55.004  1313.79   79.306   35.816   0.7679   36.192   1.0956 -0.3757133 1.337919 
1 1 1   -5    9   26 o   5.3094   1.0558   31.704   11.493   37.532   13.235   13.840   23.172   6.0172   1.1415   4.6016   1.7763 1.415663 2.111516 
1 1 1   -5    9   27 o   22.422   0.5635  494.220   24.134  536.054   41.445  472.757   29.687   23.119   0.8964   21.724   0.6833 1.394508 1.127065 
1 1 1   -5    9   28 o   19.782   0.5776  390.356   21.550  398.533   37.486  386.319   26.336   19.927   0.9406   19.637   0.6706 0.2901726 1.155149 
1 1 1   -5    9   29 o   17.844   0.6018  327.120   20.089  297.360   34.415  342.500   24.741   17.202   1.0003   18.487   0.6692 -1.284405 1.203511 
1 1 1   -5    9   30 o   12.179   0.6671  150.651   15.276  144.470   26.302  153.798   18.766   11.978   1.0980   12.381   0.7579 -0.4031248 1.334123 
1 1 1   -5    9   31 o   42.825   0.7331  1860.36   59.213  1805.97  101.654  1888.30   72.848   42.296   1.2017   43.354   0.8402 -1.058071 1.466274 
1 1 1   -5    9   32 o   27.003   0.6040  736.083   30.936  721.834   52.648  743.597   38.233   26.782   0.9829   27.225   0.7022 -0.4428368 1.207951 
1 1 1   -5    9   33 o   35.582   0.6669  1282.74   44.904  1249.81   76.643  1299.96   55.411   35.191   1.0890   35.972   0.7702 -0.7811432 1.333796 
1 1 1   -5    9   34 o   18.537   0.5871  340.991   20.734  360.359   35.599  331.048   25.507   18.915   0.9410   18.158   0.7023 0.7568130 1.174225 
1 1 1   -5    9   35 o   10.873   0.7110  118.888   14.708  120.613   25.080  117.983   18.158   10.918   1.1485   10.828   0.8385 0.9026718E-01 1.421993 
1 1 1   -5    9   36 o   21.730   0.5870  467.745   24.439  502.261   41.570  449.514   30.212   22.313   0.9315   21.147   0.7143 1.165867 1.173903 
1 1 1   -5    9   37 o   9.5471   0.8113   96.653   14.379   80.048   24.234  105.675   17.863   8.8569   1.3681   10.237   0.8724 -1.380481 1.622607 
1 1 1   -5    9   38 o   8.6479   0.8309   75.372   14.371   0.0000   0.0000   75.372   14.371  ?   ?    8.6479   0.8309      ?      ? 
1 1 1   -5    9   39 o   9.8887   0.9119   98.759   18.036   0.0000   0.0000   98.759   18.036  ?   ?    9.8887   0.9119      ?      ? 
1 1 1   -5    9   40 o   20.862   0.5951  437.276   24.832   0.0000   0.0000  437.276   24.832  ?   ?    20.862   0.5951      ?      ? 
1 1 1   -5    9   41 o   4.7414   1.1448   21.601   12.503   21.228   21.981   21.780   15.202   4.8629   1.7590   4.6198   1.4655 0.2430706 2.289521 
1 1 1   -5    9   42 o   4.8211   1.0875   24.023   13.058   2.6738   22.228   35.273   16.135   3.9059   1.6517   5.7362   1.4152 -1.830356 2.175043 
1 1 1   -5    9   43 o   5.4627   1.1613   31.883   13.404   29.369   22.710   33.227   16.604   5.3697   1.7973   5.5556   1.4711 -0.1858478 2.322650 
1 1 1   -5    9   44 o   8.7583   0.9071   77.125   15.601   93.102   25.154   67.137   19.888   9.4611   1.3294   8.0556   1.2344 1.405467 1.814127 
1 1 1   -5    9   45 o   20.033   0.6350  411.850   24.674  400.406   39.760  419.018   31.467   19.754   1.0064   20.313   0.7745 -0.5596752 1.269936 
1 1 1   -5    9   46 o   3.1628   0.9886  -4.2091   12.510 -13.8925   19.629   2.4143   16.234   2.9936   1.3857   3.3321   1.4104 -0.3384690 1.977234 
1 1 1   -5    9   47 o   14.594   0.6583  216.949   18.398  211.070   22.806  227.906   31.134   14.372   0.7934   14.816   1.0507 -0.4433804 1.316637 
1 1 1   -5    9   48 o   6.8746   1.0400   57.927   13.879   73.160   17.547   32.470   22.684   8.3673   1.0486   5.3819   1.7963 2.985456 2.079954 
1 1 1   -5    9   49 o   3.0205   0.9229   0.5431   10.280  -3.5462   15.300   3.9084   13.880   2.9010   1.2949   3.1401   1.3153 -0.2391505 1.845754 
1 1 1   -5    9   50 o   10.665   0.6306  119.333   13.398  107.169   18.869  131.703   19.027   10.092   0.9348   11.238   0.8465 -1.146006 1.261154 
1 1 1   -5    9   51 o   3.8269   1.0320   14.343   10.966   12.863   16.394   15.542   14.752   3.7743   1.4835   3.8795   1.4350 -0.1051631 2.064009 
1 1 1   -5    9   52 o   4.6146   1.0372   26.171   11.041   19.347   17.166   30.986   14.419   4.1567   1.5459   5.0726   1.3832 -0.9158716 2.074379 
1 1 1   -5   10    1 f   13.931   0.4140  194.340   11.534  193.439   16.447  195.212   16.179   13.899   0.5917   13.963   0.5794 -0.6393719E-01 0.8280901 
1 1 1   -5   10    2 o   26.948   0.4660  727.535   25.108  707.876   35.495  747.224   35.522   26.583   0.6676   27.313   0.6503 -0.7300434 0.9319674 
1 1 1   -5   10    3 o   21.823   0.4280  476.793   18.667  454.379   26.180  499.975   26.625   21.301   0.6145   22.345   0.5958 -1.044172 0.8559067 
1 1 1   -5   10    4 o   11.760   0.3921  138.628   9.2074  142.599   12.795  134.362   13.259   11.935   0.5360   11.584   0.5723 0.3507051 0.7841324 
1 1 1   -5   10    5 o   1.3683   0.4385  -2.9496   2.7379  -0.2083   3.5479  -6.9852   4.3048   1.5254   0.6529   1.2113   0.5854 0.3140354 0.8769423 
1 1 1   -5   10    6 o   23.982   0.4195  575.743   20.100  573.663   27.752  578.038   29.151   23.937   0.5797   24.027   0.6066 -0.8977127E-01 0.8390700 
1 1 1   -5   10    7 o   43.760   0.5683  1917.98   49.706  1825.45   69.475  2015.02   71.144   42.678   0.8139   44.841   0.7933 -2.163776 1.136580 
1 1 1   -5   10    8 o   48.889   0.6135  2395.90   59.986  2372.52   84.169  2420.02   85.513   48.647   0.8651   49.131   0.8703 -0.4838333 1.227097 
1 1 1   -5   10    9 o   22.637   0.4088  513.239   18.494  520.062   25.787  506.014   26.537   22.793   0.5657   22.482   0.5902 0.3109932 0.8175213 
1 1 1   -5   10   10 o   34.875   0.4948  1217.96   34.509  1211.77   48.657  1224.22   48.950   34.786   0.6994   34.964   0.7000 -0.1781921 0.9895169 
1 1 1   -5   10   11 o   11.624   0.3826  135.210   8.8882  142.676   12.659  127.952   12.482   11.941   0.5301   11.307   0.5519 0.6332502 0.7652689 
1 1 1   -5   10   12 o   40.940   0.5485  1678.13   44.914  1693.74   63.603  1662.61   63.433   41.130   0.7732   40.750   0.7783 0.3800545 1.097079 
1 1 1   -5   10   13 o   2.9277   0.6823   8.1252   4.6680   6.6156   6.6666   9.5773   6.5382   2.7559   0.9719   3.0994   0.9579 -0.3435147 1.364573 
1 1 1   -5   10   14 o   55.737   0.6838  3111.74   76.214  3074.34  107.969  3148.88  107.597   55.402   0.9744   56.071   0.9595 -0.6690483 1.367502 
1 1 1   -5   10   15 o   32.308   0.4872  1044.54   31.478  1045.06   44.755  1044.02   44.282   32.316   0.6925   32.300   0.6855 0.1596069E-01 0.9743758 
1 1 1   -5   10   16 o   96.839   1.3497  9448.44  245.637  9366.97  427.100  9488.70  300.266   96.438   2.2144   97.240   1.5439 -0.8028336 2.699487 
1 1 1   -5   10   17 o   43.318   0.7187  1883.73   58.256  1866.53  102.159  1892.02   70.917   43.159   1.1835   43.476   0.8156 -0.3171196 1.437321 
1 1 1   -5   10   18 f   93.247   1.3134  8781.46  229.799  8606.73  399.604  8867.79  280.892   92.471   2.1607   94.022   1.4937 -1.551460 2.626773 
1 1 1   -5   10   19 o   90.843   1.4728  8311.05  267.484  8120.69  380.202  8497.61  376.387   89.802   2.1169   91.883   2.0482 -2.080750 2.945545 
1 1 1   -5   10   20 o   65.353   0.9600  4296.85  118.514  4322.37  145.658  4246.85  203.855   65.675   1.1089   65.030   1.5674 0.6449890 1.920006 
1 1 1   -5   10   21 o   29.044   0.5779  843.610   32.022  841.455   39.692  847.628   54.196   28.996   0.6844   29.092   0.9314 -0.9618187E-01 1.155872 
1 1 1   -5   10   22 o   32.452   0.6248  1067.87   38.459  1097.95   47.750  1012.32   64.888   33.119   0.7209   31.785   1.0207 1.333466 1.249618 
1 1 1   -5   10   23 o   49.536   0.6431  2458.30   63.681  2560.58   90.476  2357.89   89.647   50.558   0.8948   48.513   0.9239 2.045105 1.286191 
1 1 1   -5   10   24 o   29.701   0.6345  894.335   35.071  913.341   42.675  854.794   61.555   30.204   0.7065   29.198   1.0541 1.005363 1.268931 
1 1 1   -5   10   25 o   17.627   0.6105  313.547   20.166  317.817   24.641  304.885   35.093   17.816   0.6915   17.438   1.0062 0.3782310 1.220937 
1 1 1   -5   10   26 o   14.947   0.7333  224.938   21.803  232.422   29.636  216.107   32.192   15.222   0.9734   14.672   1.0970 0.5499859 1.466641 
1 1 1   -5   10   27 o   19.833   0.5715  390.935   21.356  404.521   37.341  384.332   26.034   20.079   0.9299   19.587   0.6646 0.4911880 1.142944 
1 1 1   -5   10   28 f   49.012   0.7903  2431.91   72.971  2366.50  125.641  2465.21   89.639   48.464   1.2962   49.560   0.9043 -1.095673 1.580522 
1 1 1   -5   10   29 o   21.991   0.5972  496.209   24.625  453.640   42.078  518.384   30.369   21.242   0.9904   22.741   0.6677 -1.498173 1.194489 
1 1 1   -5   10   30 o   8.1555   0.8657   71.621   12.770   57.435   21.136   79.777   16.025   7.4016   1.4795   8.9095   0.8993 -1.507934 1.731385 
1 1 1   -5   10   31 o   23.414   0.5963  558.521   26.297  527.476   44.943  574.682   32.426   22.893   0.9816   23.936   0.6774 -1.042799 1.192631 
1 1 1   -5   10   32 o   32.650   0.5303  1070.59   34.613  1041.53   49.133  1099.23   48.771   32.208   0.7628   33.092   0.7369 -0.8844528 1.060569 
1 1 1   -5   10   33 o   2.5964   0.8358  -8.4132   9.5508  -9.8692   13.665  -7.0226   13.354   2.5556   1.1733   2.6372   1.1908 -0.8158970E-01 1.671655 
1 1 1   -5   10   34 o   18.874   0.4955  357.991   18.679  347.555   26.867  367.756   25.988   18.605   0.7220   19.143   0.6788 -0.5375271 0.9910014 
1 1 1   -5   10   35 o   16.884   0.5973  282.605   19.329  302.619   32.836  271.992   23.911   17.319   0.9480   16.449   0.7268 0.8696175 1.194565 
1 1 1   -5   10   36 o   25.551   0.5994  651.639   29.255  678.510   49.776  637.459   36.160   25.923   0.9601   25.180   0.7180 0.7430668 1.198884 
1 1 1   -5   10   37 o   7.3783   0.9290   61.921   11.671   44.990   21.593   68.910   13.872   6.4875   1.6580   8.2691   0.8388 -1.781611 1.858069 
1 1 1   -5   10   38 o   25.973   0.5942  677.348   30.867   0.0000   0.0000  677.348   30.867  ?   ?    25.973   0.5942      ?      ? 
1 1 1   -5   10   39 o   22.854   0.5916  524.608   27.039   0.0000   0.0000  524.608   27.039  ?   ?    22.854   0.5916      ?      ? 
1 1 1   -5   10   40 o   12.375   0.6914  154.125   17.111   0.0000   0.0000  154.125   17.111  ?   ?    12.375   0.6914      ?      ? 
1 1 1   -5   10   41 o   4.9658   1.0886   26.398   12.907   6.7635   22.172   36.461   15.873   4.0919   1.6834   5.8397   1.3808 -1.747779 2.177260 
1 1 1   -5   10   42 o   14.397   0.6725  213.840   18.157  200.362   31.181  220.756   22.335   14.008   1.1130   14.786   0.7553 -0.7782574 1.345030 
1 1 1   -5   10   43 o   12.653   0.6706  162.643   14.959  163.503   29.074  162.333   17.445   12.624   1.1515   12.683   0.6877 -0.5812645E-01 1.341260 
1 1 1   -5   10   44 o   19.820   0.5871  397.217   20.618  403.829   39.871  394.804   24.089   19.857   1.0039   19.782   0.6089 0.7519150E-01 1.174136 
1 1 1   -5   10   45 o   10.418   0.8084  111.263   16.457  117.697   26.531  107.239   20.981   10.626   1.2484   10.210   1.0275 0.4158354 1.616886 
1 1 1   -5   10   46 o   10.886   0.7762  117.963   16.544  153.597   26.771   95.943   21.044   12.160   1.1008   9.6125   1.0946 2.547447 1.552389 
1 1 1   -5   10   47 f   14.169   0.6549  200.323   18.019  180.865   22.498  235.131   30.092   13.276   0.8473   15.062   0.9989 -1.786466 1.309873 
1 1 1   -5   10   48 o   16.804   0.6374  292.094   20.506  291.540   25.574  293.091   34.319   16.866   0.7582   16.743   1.0249 0.1228676 1.274849 
1 1 1   -5   10   49 o   12.286   0.6902  153.249   16.493  135.702   20.624  184.380   27.470   11.390   0.9054   13.183   1.0419 -1.792848 1.380307 
1 1 1   -5   10   50 o   14.002   0.7141  208.161   18.234  207.726   21.784  209.178   33.327   14.153   0.7696   13.851   1.2031 0.3028221 1.428173 
1 1 1   -5   10   51 o   5.9810   1.5227   43.478   18.262   43.478   18.262   0.0000   0.0000   5.9810   1.5227  ?   ?       ?      ? 
1 1 1   -5   10   52 o   4.3377   1.5649   22.384   17.380   22.384   17.380   0.0000   0.0000   4.3377   1.5649  ?   ?       ?      ? 
1 1 1   -5   11    1 o   8.3379   0.4321   69.570   7.2039   72.092   10.316   67.169   10.064   8.4854   0.6079   8.1905   0.6144 0.2949247 0.8642806 
1 1 1   -5   11    2 o   11.894   0.4083  141.744   9.7021  135.521   13.789  147.845   13.654   11.634   0.5926   12.153   0.5618 -0.5182285 0.8165410 
1 1 1   -5   11    3 o   48.867   0.6314  2394.16   61.701  2343.35   86.850  2445.94   87.673   48.343   0.8983   49.391   0.8875 -1.048431 1.262780 
1 1 1   -5   11    4 o   30.115   0.4765  907.697   28.688  868.922   40.053  948.545   41.110   29.455   0.6799   30.775   0.6679 -1.320789 0.9530847 
1 1 1   -5   11    5 o   64.384   0.7632  4161.50   98.265  4146.39  137.972  4177.05  139.984   64.267   1.0734   64.501   1.0851 -0.2343903 1.526355 
1 1 1   -5   11    6 o   34.624   0.4980  1200.79   34.464  1198.89   47.855  1202.83   49.676   34.597   0.6916   34.652   0.7168 -0.5467224E-01 0.9960408 
1 1 1   -5   11    7 o   8.4929   0.3917   71.721   6.6265   67.131   8.8915   77.455   9.9382   8.1894   0.5429   8.7964   0.5649 -0.6069221 0.7834670 
1 1 1   -5   11    8 o   17.620   0.3872  311.260   13.607  318.904   18.706  302.671   19.828   17.851   0.5240   17.389   0.5701 0.4614964 0.7743253 
1 1 1   -5   11    9 o   34.956   0.4962  1223.80   34.673  1239.12   48.524  1207.82   49.561   35.181   0.6896   34.732   0.7135 0.4484863 0.9923006 
1 1 1   -5   11   10 o   58.651   0.7083  3447.43   83.081  3477.88  117.311  3416.80  117.677   58.912   0.9956   58.391   1.0077 0.5210724 1.416582 
1 1 1   -5   11   11 o   32.862   0.4825  1080.90   31.709  1088.89   44.830  1072.90   44.857   32.984   0.6796   32.741   0.6850 0.2432213 0.9649201 
1 1 1   -5   11   12 o   40.231   0.5429  1620.20   43.684  1624.90   61.904  1615.55   61.655   40.289   0.7682   40.173   0.7674 0.1160622 1.085837 
1 1 1   -5   11   13 o   68.354   0.8046  4682.27  109.994  4700.70  155.721  4663.92  155.389   68.488   1.1368   68.220   1.1389 0.2687378 1.609185 
1 1 1   -5   11   14 o   24.011   0.4322  576.695   20.748  596.354   29.603  557.715   29.088   24.414   0.6063   23.609   0.6160 0.8043499 0.8643332 
1 1 1   -5   11   15 o   55.627   0.6840  3098.69   76.097  3083.61  107.892  3113.61  107.344   55.492   0.9721   55.762   0.9625 -0.2699661 1.368033 
1 1 1   -5   11   16 o   33.565   0.6446  1158.46   39.842  1047.80   70.212  1211.02   48.386   32.342   1.0855   34.787   0.6955 -2.445610 1.289143 
1 1 1   -5   11   17 o   32.997   0.6442  1124.61   39.023  1000.64   68.836  1183.32   47.371   31.607   1.0889   34.388   0.6888 -2.781313 1.288488 
1 1 1   -5   11   18 o   65.152   0.9594  4248.92  117.468  4279.97  205.139  4233.77  143.286   65.297   1.5708   65.006   1.1021 0.2905731 1.918875 
1 1 1   -5   11   19 o   60.700   0.8902  3674.34  102.590  3631.24  126.206  3758.31  176.143   60.203   1.0482   61.196   1.4392 -0.9933891 1.780406 
1 1 1   -5   11   20 o   45.958   0.7413  2133.03   64.451  2169.36   79.560  2063.67  109.930   46.547   0.8546   45.370   1.2115 1.176952 1.482590 
1 1 1   -5   11   21 o   48.528   0.7704  2375.61   70.776  2409.17   87.365  2311.52  120.723   49.048   0.8906   48.009   1.2573 1.038971 1.540779 
1 1 1   -5   11   22 o   39.172   0.6639  1513.20   49.390  1613.61   85.566  1463.04   60.483   40.121   1.0664   38.224   0.7912 1.896671 1.327799 
1 1 1   -5   11   23 o   7.0317   0.9319   58.036   10.554   37.627   21.473   64.537   12.119   6.0352   1.7042   8.0283   0.7548 -1.993029 1.863824 
1 1 1   -5   11   24 o   28.793   0.5972  827.261   32.497  840.568   56.231  820.588   39.820   28.958   0.9709   28.628   0.6955 0.3294220 1.194312 
1 1 1   -5   11   25 o   42.302   0.8320  1796.10   70.370  1777.38   98.197  1815.87  100.894   42.077   1.1669   42.527   1.1862 -0.4504318 1.663950 
1 1 1   -5   11   26 o   33.903   0.7541  1156.14   51.047  1191.58   70.853  1117.88   73.609   34.450   1.0284   33.357   1.1033 1.092609 1.508274 
1 1 1   -5   11   27 o   51.154   0.9414  2636.14   96.293  2623.92  134.656  2648.93  137.755   51.036   1.3192   51.272   1.3434 -0.2357445 1.882820 
1 1 1   -5   11   28 o   44.667   0.7390  2005.39   62.411  2008.44  107.496  2003.84   76.653   44.653   1.2037   44.681   0.8578 -0.2882004E-01 1.478055 
1 1 1   -5   11   29 o   37.427   0.6803  1418.43   48.045  1377.70   82.415  1439.40   59.132   36.983   1.1142   37.872   0.7807 -0.8889618 1.360511 
1 1 1   -5   11   30 o   30.616   0.6234  944.471   36.151  934.999   61.855  949.385   44.552   30.473   1.0149   30.758   0.7242 -0.2849960 1.246801 
1 1 1   -5   11   31 o   17.865   0.4888  320.434   17.437  342.323   24.719  298.757   24.599   18.475   0.6690   17.256   0.7128 1.219006 0.9775595 
1 1 1   -5   11   32 o   16.659   0.4993  279.823   16.559  253.311   23.705  305.086   23.140   15.881   0.7463   17.437   0.6635 -1.555528 0.9986300 
1 1 1   -5   11   33 o   34.149   0.6476  1165.03   42.055  1203.50   72.100  1145.19   51.774   34.539   1.0438   33.760   0.7668 0.7787895 1.295153 
1 1 1   -5   11   34 o   28.149   0.6149  798.369   32.831  795.307   56.096  799.964   40.490   28.078   0.9989   28.220   0.7174 -0.1416416 1.229854 
1 1 1   -5   11   35 f   20.185   0.5783  402.538   22.540  439.112   37.778  382.320   28.088   20.868   0.9052   19.502   0.7201 1.366602 1.156683 
1 1 1   -5   11   36 o   12.609   0.6650  169.574   14.337  142.654   27.821  179.308   16.730   11.855   1.1733   13.362   0.6260 -1.506766 1.329901 
1 1 1   -5   11   37 o   19.585   0.5696  388.541   19.658  381.743   38.072  391.012   22.955   19.434   0.9795   19.736   0.5815 -0.3029671 1.139152 
1 1 1   -5   11   38 o   4.5352   1.3180   21.424   12.668   0.0000   0.0000   21.424   12.668  ?   ?    4.5352   1.3180      ?      ? 
1 1 1   -5   11   39 o   14.561   0.6308  213.137   18.370   0.0000   0.0000  213.137   18.370  ?   ?    14.561   0.6308      ?      ? 
1 1 1   -5   11   40 o   9.0918   0.8139   76.970   14.147  115.749   24.561   57.718   17.306   10.657   1.1523   7.5261   1.1497 3.131356 1.627769 
1 1 1   -5   11   41 o   15.693   0.6348  245.612   19.056  262.465   32.488  236.773   23.528   16.071   1.0108   15.316   0.7681 0.7549553 1.269511 
1 1 1   -5   11   42 o   14.088   0.6723  206.389   17.911  186.252   29.913  217.644   22.363   13.500   1.1079   14.677   0.7619 -1.176805 1.344558 
1 1 1   -5   11   43 o   15.332   0.6212  238.052   17.025  241.070   32.436  236.905   20.002   15.342   1.0571   15.321   0.6528 0.2105236E-01 1.242380 
1 1 1   -5   11   44 o   18.250   0.5883  332.339   19.281  353.880   36.911  324.255   22.611   18.583   0.9931   17.918   0.6310 0.6651917 1.176620 
1 1 1   -5   11   45 o   4.5365   1.0718   18.582   13.356  -4.5975   20.573   35.466   17.559   3.4083   1.5127   5.6647   1.5188 -2.256351 2.143555 
1 1 1   -5   11   46 o   12.227   0.7045  151.557   16.930  169.847   27.081  139.823   21.691   12.797   1.0581   11.658   0.9303 1.138388 1.408952 
1 1 1   -5   11   47 o   5.0376   1.4767   28.217   15.841   28.217   15.841   0.0000   0.0000   5.0376   1.4767  ?   ?       ?      ? 
1 1 1   -5   11   48 o   4.8887   1.4687   26.937   15.518   26.937   15.518   0.0000   0.0000   4.8887   1.4687  ?   ?       ?      ? 
1 1 1   -5   11   49 o   10.585   0.8719  116.950   18.457  116.950   18.457   0.0000   0.0000   10.585   0.8719  ?   ?       ?      ? 
1 1 1   -5   11   50 o   10.674   0.9950  121.489   21.241  121.489   21.241   0.0000   0.0000   10.674   0.9950  ?   ?       ?      ? 
1 1 1   -5   11   51 o   10.329   1.0431  115.859   21.549  115.859   21.549   0.0000   0.0000   10.329   1.0431  ?   ?       ?      ? 
1 1 1   -5   12    1 o   33.833   0.5197  1146.63   35.137  1206.82   50.047  1088.12   49.344   34.710   0.7209   32.957   0.7486 1.753345 1.039311 
1 1 1   -5   12    2 o   37.318   0.5372  1395.23   40.094  1395.63   56.730  1394.83   56.674   37.324   0.7600   37.313   0.7594 0.1074219E-01 1.074387 
1 1 1   -5   12    3 o   27.356   0.4646  749.911   25.401  777.967   35.747  721.297   36.100   27.874   0.6412   26.838   0.6726 1.036154 0.9292464 
1 1 1   -5   12    4 o   8.7366   0.4143   76.808   7.2017   83.045   9.9843   70.044   10.398   9.1088   0.5481   8.3644   0.6216 0.7444344 0.8286699 
1 1 1   -5   12    5 o   15.331   0.3968  235.362   12.135  236.911   16.604  233.587   17.779   15.386   0.5396   15.276   0.5819 0.1093216 0.7935752 
1 1 1   -5   12    6 o   40.416   0.5504  1635.19   44.461  1616.29   61.649  1655.67   64.182   40.173   0.7673   40.658   0.7893 -0.4847298 1.100775 
1 1 1   -5   12    7 o   32.379   0.4819  1050.02   31.163  1059.84   43.036  1039.19   45.184   32.539   0.6613   32.219   0.7012 0.3205643 0.9638573 
1 1 1   -5   12    8 o   9.4222   0.3924   89.342   7.3267   93.142   9.8465   84.627   10.967   9.6484   0.5103   9.1960   0.5963 0.4524803 0.7848066 
1 1 1   -5   12    9 o   82.574   0.9436  6840.89  155.839  6813.16  219.681  6868.97  221.105   82.406   1.3329   82.742   1.3361 -0.3361893 1.887295 
1 1 1   -5   12   10 o   44.981   0.5857  2026.99   52.654  2102.12   74.193  1950.74   74.738   45.822   0.8096   44.139   0.8466 1.683083 1.171388 
1 1 1   -5   12   11 o   58.886   0.7117  3473.61   83.820  3503.24  118.497  3443.95  118.582   59.138   1.0019   58.634   1.0112 0.5035515 1.423469 
1 1 1   -5   12   12 o   12.928   0.3871  167.183   10.006  167.990   14.304  166.410   14.001   12.958   0.5520   12.897   0.5428 0.6098747E-01 0.7741432 
1 1 1   -5   12   13 o   32.579   0.4858  1062.04   31.650  1075.83   44.950  1048.47   44.573   32.788   0.6855   32.369   0.6885 0.4196129 0.9715492 
1 1 1   -5   12   14 o   65.484   0.7759  4295.77  101.614  4303.39  143.963  4288.21  143.444   65.542   1.0983   65.426   1.0962 0.1155090 1.551732 
1 1 1   -5   12   15 o   24.853   0.5392  603.776   25.064  658.535   45.004  579.154   30.177   25.648   0.8773   24.059   0.6272 1.588921 1.078451 
1 1 1   -5   12   16 o   45.814   0.7225  2060.88   62.429  2224.12  110.008  1983.33   75.821   47.115   1.1674   44.512   0.8517 2.603497 1.445088 
1 1 1   -5   12   17 o   54.513   0.8271  2946.79   84.811  3069.45  149.019  2888.03  103.145   55.324   1.3468   53.702   0.9604 1.622337 1.654122 
1 1 1   -5   12   18 o   52.067   0.9271  2714.97   96.547   0.0000   0.0000  2714.97   96.547  ?   ?    52.067   0.9271      ?      ? 
1 1 1   -5   12   19 f   53.593   0.9423  2881.05  100.984  2950.10  143.249  2812.82  142.381   54.233   1.3207   52.953   1.3444 1.279762 1.884583 
1 1 1   -5   12   20 o   22.696   0.6198  516.952   28.068  482.631   40.044  550.098   39.352   21.952   0.9121   23.439   0.8395 -1.486895 1.239575 
1 1 1   -5   12   21 o   35.886   0.7361  1290.72   52.816  1294.47   75.627  1287.16   73.793   35.936   1.0522   35.836   1.0296 0.9972000E-01 1.472156 
1 1 1   -5   12   22 o   23.475   0.5479  533.751   24.367  607.463   42.996  498.876   29.574   24.626   0.8730   22.324   0.6624 2.301100 1.095833 
1 1 1   -5   12   23 o   94.479   1.3153  8976.38  234.791  9091.20  405.962  8918.67  287.810   94.797   2.1412   94.160   1.5283 0.6375046 2.630686 
1 1 1   -5   12   24 o   29.809   0.4995  889.818   29.772  887.635   42.534  891.916   41.686   29.773   0.7143   29.845   0.6984 -0.7261276E-01 0.9989846 
1 1 1   -5   12   25 o   58.299   0.8852  3395.43   97.433  3349.88  119.136  3487.44  169.314   57.766   1.0312   58.832   1.4390 -1.065964 1.770321 
1 1 1   -5   12   26 o   6.9237   1.0241   50.741   12.742   52.847   15.108   45.554   23.712   7.2535   1.0414   6.5939   1.7637 0.6596370 2.048209 
1 1 1   -5   12   27 o   16.831   0.6314  287.478   19.562  292.519   23.568  276.316   35.072   17.084   0.6898   16.579   1.0577 0.5051346 1.262784 
1 1 1   -5   12   28 o   28.253   0.6115  813.454   32.385  766.773   55.835  837.121   39.756   27.611   1.0111   28.894   0.6880 -1.283480 1.222948 
1 1 1   -5   12   29 o   11.589   0.6539  135.272   13.968  134.395   25.192  135.661   16.784   11.549   1.0906   11.628   0.7217 -0.7894993E-01 1.307806 
1 1 1   -5   12   30 o   18.294   0.5853  337.480   20.191  332.243   34.813  340.135   24.785   18.172   0.9579   18.415   0.6730 -0.2427483 1.170621 
1 1 1   -5   12   31 o   21.116   0.4866  447.249   20.538  470.038   29.330  425.323   28.769   21.645   0.6775   20.587   0.6987 1.057417 0.9732656 
1 1 1   -5   12   32 o   13.942   0.7039  197.025   19.520  181.539   28.351  210.983   26.917   13.411   1.0570   14.473   0.9299 -1.061975 1.407869 
1 1 1   -5   12   33 o   28.979   0.6131  844.852   33.799  844.401   57.448  845.091   41.798   28.947   0.9923   29.012   0.7204 -0.6435204E-01 1.226210 
1 1 1   -5   12   34 o   19.887   0.5634  408.218   19.658  376.505   37.700  420.061   23.038   19.312   0.9761   20.463   0.5629 -1.151228 1.126776 
1 1 1   -5   12   35 o   7.2706   0.9346   52.982   12.683   60.812   21.920   49.041   15.550   7.5840   1.4983   6.9573   1.1175 0.6267161 1.869141 
1 1 1   -5   12   36 o   22.096   0.5698  497.038   22.037  480.684   42.947  502.883   25.675   21.808   0.9847   22.384   0.5735 -0.5764427 1.139507 
1 1 1   -5   12   37 o   30.858   0.6147  956.373   37.935   0.0000   0.0000  956.373   37.935  ?   ?    30.858   0.6147      ?      ? 
1 1 1   -5   12   38 o   9.7035   0.7662   94.847   14.869   0.0000   0.0000   94.847   14.869  ?   ?    9.7035   0.7662      ?      ? 
1 1 1   -5   12   39 o   5.7659   1.2049   35.104   13.447   0.0000   0.0000   35.104   13.447  ?   ?    5.7659   1.2049      ?      ? 
1 1 1   -5   12   40 o   11.917   0.7073  142.800   15.993  148.648   27.572  139.835   19.634   12.071   1.1420   11.762   0.8346 0.3091974 1.414506 
1 1 1   -5   12   41 o   20.114   0.6161  411.236   23.480  404.809   40.057  414.601   28.981   19.952   1.0038   20.275   0.7147 -0.3230019 1.232239 
1 1 1   -5   12   42 o   11.976   0.7313  153.333   16.289  124.828   27.163  169.340   20.355   11.014   1.2331   12.937   0.7867 -1.922659 1.462661 
1 1 1   -5   12   43 o   7.6715   0.9131   58.261   12.435   71.587   23.825   53.271   14.578   8.1301   1.5211   7.2129   1.0105 0.9172473 1.826220 
1 1 1   -5   12   44 o   16.893   0.6400  286.732   21.283  318.281   33.818  266.043   27.385   17.628   0.9592   16.159   0.8474 1.469286 1.279927 
1 1 1   -5   12   45 o   15.932   0.8189  270.567   25.424  308.140   34.141  223.796   38.091   17.291   0.9873   14.573   1.3069 2.717419 1.637857 
1 1 1   -5   12   46 o   12.683   0.8743  172.245   21.735  189.817   29.120  150.144   32.658   13.503   1.0783   11.863   1.3765 1.640034 1.748513 
1 1 1   -5   12   47 o   14.361   0.7945  211.643   22.820  211.643   22.820   0.0000   0.0000   14.361   0.7945  ?   ?       ?      ? 
1 1 1   -5   12   48 o   6.9566   1.2695   53.794   17.013   53.794   17.013   0.0000   0.0000   6.9566   1.2695  ?   ?       ?      ? 
1 1 1   -5   12   49 o   5.5597   1.1134   35.991   12.683   33.224   16.151   40.443   20.486   5.3330   1.4679   5.7863   1.6745 -0.4533043 2.226844 
1 1 1   -5   12   50 o   7.4119   0.8956   65.419   12.261   42.696   18.304   83.917   16.515   5.9384   1.5313   8.8855   0.9293 -2.947104 1.791190 
1 1 1   -5   12   51 o   10.040   0.6969  110.588   13.742   98.095   20.610  120.588   18.440   9.4354   1.0922   10.646   0.8661 -1.210183 1.393875 
1 1 1   -5   13    1 o   66.187   0.8041  4393.27  106.437  4478.41  150.992  4309.18  150.061   66.826   1.1297   65.549   1.1446 1.277229 1.608271 
1 1 1   -5   13    2 o   75.193   0.8756  5673.15  131.680  5684.55  186.202  5661.74  186.246   75.269   1.2369   75.117   1.2397 0.1517334 1.751232 
1 1 1   -5   13    3 o   53.387   0.6712  2856.05   71.660  2895.87  101.100  2815.84  101.587   53.762   0.9403   53.012   0.9581 0.7500687 1.342432 
1 1 1   -5   13    4 o   85.819   0.9897  7394.46  169.873  7349.75  239.342  7439.85  241.143   85.558   1.3987   86.081   1.4007 -0.5223160 1.979465 
1 1 1   -5   13    5 o   17.031   0.4052  294.366   13.608  332.520   18.644  250.861   19.908   18.230   0.5113   15.832   0.6287 2.398018 0.8104035 
1 1 1   -5   13    6 o   58.745   0.7124  3459.56   83.635  3525.53  116.772  3390.08  119.843   59.323   0.9842   58.167   1.0302 1.155739 1.424746 
1 1 1   -5   13    7 o   48.747   0.6205  2379.88   60.461  2389.15   84.130  2369.98   86.949   48.847   0.8612   48.648   0.8937 0.1988182 1.241066 
1 1 1   -5   13    8 o   94.944   1.0723  9050.25  203.609  9042.37  286.575  9058.27  289.338   94.904   1.5098   94.984   1.5231 -0.8010864E-01 2.144617 
1 1 1   -5   13    9 o   33.322   0.4877  1110.87   32.492  1097.72   45.304  1124.79   46.625   33.119   0.6840   33.524   0.6954 -0.4054489 0.9753890 
1 1 1   -5   13   10 o   11.903   0.3909  141.837   9.2992  145.534   13.043  138.016   13.262   12.061   0.5407   11.745   0.5646 0.3159227 0.7817366 
1 1 1   -5   13   11 o   35.755   0.5086  1279.87   36.347  1328.43   51.395  1231.28   51.410   36.434   0.7053   35.076   0.7328 1.358547 1.017119 
1 1 1   -5   13   12 o   45.701   0.5930  2090.94   54.185  2157.71   76.800  2024.76   76.461   46.428   0.8271   44.973   0.8501 1.454395 1.186040 
1 1 1   -5   13   13 o   28.001   0.4571  784.331   25.596  805.826   36.483  763.495   35.920   28.378   0.6428   27.623   0.6502 0.7556229 0.9142855 
1 1 1   -5   13   14 o   21.509   0.5200  465.528   20.935  455.777   36.581  470.277   25.529   21.338   0.8572   21.681   0.5888 -0.3426533 1.039904 
1 1 1   -5   13   15 o   11.691   0.5920  136.757   13.843   0.0000   0.0000  136.757   13.843  ?   ?    11.691   0.5920      ?      ? 
1 1 1   -5   13   16 o   7.4030   0.7227   54.851   10.701   0.0000   0.0000   54.851   10.701  ?   ?    7.4030   0.7227      ?      ? 
1 1 1   -5   13   17 o   47.202   0.8646  2230.93   81.618   0.0000   0.0000  2230.93   81.618  ?   ?    47.202   0.8646      ?      ? 
1 1 1   -5   13   18 o   8.1643   0.7778   67.351   12.300   64.500   19.844   69.130   15.674   8.0206   1.2371   8.3081   0.9433 -0.2874823 1.555692 
1 1 1   -5   13   19 o   63.319   1.0717  4026.18  135.715  4066.96  192.504  3985.88  191.362   63.639   1.5125   63.000   1.5187 0.6386948 2.143401 
1 1 1   -5   13   20 o   52.019   0.8067  2724.16   79.547  2747.27   98.187  2680.00  135.695   52.365   0.9375   51.673   1.3130 0.6918297 1.613361 
1 1 1   -5   13   21 o   38.973   0.5553  1520.71   43.278  1539.92   61.727  1502.13   60.694   39.214   0.7870   38.731   0.7835 0.4839401 1.110576 
1 1 1   -5   13   22 o   35.054   0.5278  1229.75   36.982  1291.34   52.957  1171.12   51.666   35.911   0.7374   34.197   0.7554 1.713554 1.055628 
1 1 1   -5   13   23 o   29.941   0.4983  897.383   29.833  915.103   42.623  880.364   41.772   30.231   0.7050   29.651   0.7044 0.5793343 0.9965561 
1 1 1   -5   13   24 o   15.692   0.4768  245.624   14.928  269.708   21.855  224.563   20.438   16.410   0.6659   14.973   0.6825 1.436823 0.9535329 
1 1 1   -5   13   25 o   65.197   0.9760  4272.47  119.951  4251.16  146.748  4315.36  208.220   65.035   1.1282   65.359   1.5929 -0.3242416 1.951977 
1 1 1   -5   13   26 o   44.167   0.7480  1954.50   62.176  1942.39   75.911  1979.18  108.376   43.997   0.8627   44.336   1.2222 -0.3387375 1.495991 
1 1 1   -5   13   27 f   42.224   0.7331  1791.92   58.170  1789.19   71.006  1797.49  101.435   42.217   0.8410   42.231   1.2010 -0.1331329E-01 1.466130 
1 1 1   -5   13   28 o   61.035   0.9309  3798.33  106.848  3665.17  184.101  3865.96  131.208   60.107   1.5314   61.963   1.0588 -1.855705 1.861797 
1 1 1   -5   13   29 o   15.269   0.6103  242.225   17.089  213.721   30.105  255.776   20.757   14.567   1.0333   15.970   0.6499 -1.403393 1.220693 
1 1 1   -5   13   30 o   14.849   0.6293  231.178   17.258  195.309   29.613  249.625   21.237   13.922   1.0635   15.775   0.6731 -1.853354 1.258637 
1 1 1   -5   13   31 o   31.061   0.6349  983.080   37.155  934.802   63.564  1008.14   45.793   30.439   1.0441   31.684   0.7227 -1.244425 1.269800 
1 1 1   -5   13   32 o   5.1226   1.0654   23.955   11.378   39.114   19.724   16.394   13.930   6.0839   1.5998   4.1613   1.4076 1.922614 2.130841 
1 1 1   -5   13   33 o   18.142   0.5531  325.634   17.878  342.904   34.631  319.359   20.875   18.442   0.9389   17.842   0.5850 0.5998650 1.106241 
1 1 1   -5   13   34 o   19.934   0.5548  395.839   19.529  408.539   38.177  391.337   22.728   20.120   0.9487   19.749   0.5754 0.3710060 1.109607 
1 1 1   -5   13   35 o   25.938   0.5747  685.697   26.231  660.548   50.662  694.908   30.661   25.564   0.9909   26.312   0.5826 -0.7480145 1.149466 
1 1 1   -5   13   36 o   11.465   0.7495  152.374   13.876   99.228   26.914  171.614   16.194   9.8580   1.3651   13.072   0.6194 -3.213857 1.499074 
1 1 1   -5   13   37 o   19.016   0.5890  363.106   22.402   0.0000   0.0000  363.106   22.402  ?   ?    19.016   0.5890      ?      ? 
1 1 1   -5   13   38 o   14.715   0.6311  217.662   18.573   0.0000   0.0000  217.662   18.573  ?   ?    14.715   0.6311      ?      ? 
1 1 1   -5   13   39 o   14.474   0.7593  211.246   21.982   0.0000   0.0000  211.246   21.982  ?   ?    14.474   0.7593      ?      ? 
1 1 1   -5   13   40 o   22.635   0.6156  522.338   26.304  506.626   45.029  530.477   32.409   22.329   1.0083   22.941   0.7063 -0.6125851 1.231110 
1 1 1   -5   13   41 o   24.271   0.7331  600.397   35.511  600.990   48.683  599.723   51.911   24.299   1.0018   24.243   1.0706 0.5586243E-01 1.466210 
1 1 1   -5   13   42 f   11.859   0.9026  145.482   20.937  145.445   26.973  145.537   33.211   11.899   1.1334   11.819   1.4050 0.8010483E-01 1.805177 
1 1 1   -5   13   43 o   5.9500   1.2850   39.306   17.283   49.526   22.894   25.766   26.352   6.6756   1.7078   5.2244   1.9205 1.451215 2.569975 
1 1 1   -5   13   44 o   4.1145   1.1860   9.2689   15.514   14.964   19.934   0.5209   24.706   4.2963   1.6505   3.9327   1.7035 0.3636031 2.371900 
1 1 1   -5   13   45 o   8.8771   1.1017   86.381   18.900   88.072   25.143   84.185   28.658   9.1048   1.3808   8.6494   1.7172 0.4554548 2.203473 
1 1 1   -5   13   46 o   9.1541   1.0288   89.980   18.708   86.199   24.851   94.926   28.420   8.9648   1.3860   9.3435   1.5208 -0.3786535 2.057681 
1 1 1   -5   13   47 o   11.021   0.7800  127.631   16.336  126.429   20.179  129.917   27.825   11.036   0.9142   11.006   1.2641 0.3088951E-01 1.560055 
1 1 1   -5   13   48 o   3.5498   1.0379   7.3976   11.866   9.0009   15.216   4.9086   18.958   3.5296   1.4155   3.5700   1.5182 -0.4039431E-01 2.075732 
1 1 1   -5   13   49 o   11.914   0.7318  151.850   17.111  152.674   22.255  150.659   26.760   12.030   0.9250   11.797   1.1342 0.2332563 1.463541 
1 1 1   -5   13   50 o   4.6395   1.0281   21.576   13.488   46.604   18.357  -7.7902   19.885   6.2110   1.4957   3.0679   1.4110 3.143057 2.056200 
1 1 1   -5   13   51 o   6.6453   0.9279   50.517   12.061   76.502   18.440   31.090   15.944   8.2910   1.1121   4.9996   1.4858 3.291356 1.855863 
1 1 1   -5   14    1 o   20.439   0.4373  417.823   17.866  424.744   25.712  411.360   24.844   20.602   0.6240   20.275   0.6127 0.3269386 0.8745059 
1 1 1   -5   14    2 o   51.057   0.6518  2610.72   66.545  2665.74   94.315  2556.17   93.903   51.593   0.9140   50.520   0.9294 1.072769 1.303519 
1 1 1   -5   14    3 o   11.861   0.4084  140.976   9.6676  151.837   13.673  130.117   13.671   12.319   0.5550   11.403   0.5994 0.9156199 0.8168895 
1 1 1   -5   14    4 o   48.865   0.6315  2391.30   61.707  2402.45   86.581  2379.78   87.968   48.982   0.8838   48.749   0.9023 0.2330513 1.263011 
1 1 1   -5   14    5 o   44.563   0.5836  1988.75   51.980  2003.62   72.296  1972.84   74.788   44.737   0.8080   44.390   0.8424 0.3470459 1.167274 
1 1 1   -5   14    6 f   47.098   0.6124  2223.78   57.584  2278.77   79.766  2163.94   83.216   47.709   0.8360   46.487   0.8950 1.221596 1.224722 
1 1 1   -5   14    7 o   68.329   0.8046  4678.96  109.922  4700.67  153.603  4656.19  157.370   68.493   1.1213   68.164   1.1543 0.3288956 1.609299 
1 1 1   -5   14    8 o   33.881   0.4982  1151.54   33.663  1195.64   46.486  1102.91   48.813   34.566   0.6724   33.196   0.7352 1.369709 0.9963363 
1 1 1   -5   14    9 o   33.859   0.5950  1133.89   38.662  1195.72   65.319  1100.55   47.968   34.556   0.9451   33.162   0.7232 1.394737 1.190079 
1 1 1   -5   14   10 o  136.326   1.8383 18698.24  473.739 18989.35  818.638 18551.66  580.886  136.904   2.9898  135.748   2.1396 1.156387 3.676516 
1 1 1   -5   14   11 o   68.798   0.9907  4761.15  128.655  4703.26  221.613  4790.57  158.007   68.449   1.6188   69.148   1.1425 -0.6989365 1.981405 
1 1 1   -5   14   12 o   72.711   1.0338  5295.44  142.091  5325.53  245.140  5280.22  174.370   72.831   1.6829   72.591   1.2010 0.2394180 2.067562 
1 1 1   -5   14   13 o   43.724   0.6926  1890.96   57.581  1989.03   99.214  1841.16   70.708   44.559   1.1133   42.888   0.8243 1.671364 1.385248 
1 1 1   -5   14   14 o   49.205   0.7680  2438.14   71.219  2387.73  122.800  2463.69   87.423   48.805   1.2581   49.606   0.8812 -0.8010674 1.535980 
1 1 1   -5   14   15 o   88.807   1.4301  7913.93  254.007   0.0000   0.0000  7913.93  254.007  ?   ?    88.807   1.4301      ?      ? 
1 1 1   -5   14   16 o   36.776   0.6424  1330.28   44.249  1422.58   78.893  1287.92   53.447   37.681   1.0469   35.870   0.7450 1.810806 1.284883 
1 1 1   -5   14   17 o   15.007   0.5638  229.045   15.300  216.962   28.183  234.094   18.218   14.718   0.9574   15.295   0.5955 -0.5774403 1.127551 
1 1 1   -5   14   18 o   17.078   0.5313  297.002   17.566  314.402   22.587  270.371   27.944   17.724   0.6372   16.432   0.8503 1.292948 1.062556 
1 1 1   -5   14   19 o   31.479   0.5996  997.998   36.133  1012.05   45.164  973.013   60.226   31.795   0.7102   31.162   0.9664 0.6336632 1.199279 
1 1 1   -5   14   20 o   45.083   0.7258  2031.16   62.427  2016.96   77.301  2057.80  105.852   44.873   0.8613   45.293   1.1685 -0.4199181 1.451685 
1 1 1   -5   14   21 o   65.277   0.7868  4274.31  102.721  4325.29  145.805  4224.08  144.741   65.664   1.1102   64.891   1.1153 0.7737732 1.573668 
1 1 1   -5   14   22 f   21.771   0.4624  473.525   20.109  496.378   29.290  453.149   27.657   22.267   0.6577   21.275   0.6500 0.9913788 0.9247010 
1 1 1   -5   14   23 o   40.067   0.5671  1609.40   45.435  1586.88   64.744  1631.24   63.775   39.790   0.8136   40.345   0.7904 -0.5549316 1.134291 
1 1 1   -5   14   24 o   14.428   0.4816  208.247   13.863  212.911   20.419  204.260   18.881   14.577   0.7004   14.279   0.6611 0.2977133 0.9631290 
1 1 1   -5   14   25 o   57.014   0.7113  3265.27   81.088  3371.23  115.201  3161.21  114.157   57.933   0.9943   56.094   1.0175 1.839458 1.422656 
1 1 1   -5   14   26 o   35.660   0.6700  1265.29   45.058  1241.07   54.952  1314.99   78.713   35.172   0.7812   36.149   1.0887 -0.9770203 1.340011 
1 1 1   -5   14   27 o   37.783   0.6884  1424.09   49.027  1401.47   59.814  1470.38   85.586   37.364   0.8004   38.201   1.1202 -0.8369713 1.376784 
1 1 1   -5   14   28 o   22.703   0.6890  518.914   31.214  521.493   42.772  515.976   45.657   22.769   0.9393   22.638   1.0084 0.1309452 1.378088 
1 1 1   -5   14   29 f   12.502   0.6326  158.152   14.629  154.432   26.103  159.855   17.663   12.382   1.0541   12.623   0.6997 -0.2413568 1.265164 
1 1 1   -5   14   30 o   20.607   0.5780  427.649   22.374  424.537   38.943  429.182   27.336   20.532   0.9483   20.681   0.6609 -0.1491184 1.155904 
1 1 1   -5   14   31 o   21.767   0.5367  461.137   20.724  508.458   40.859  444.746   24.047   22.473   0.9091   21.061   0.5709 1.412045 1.073471 
1 1 1   -5   14   32 f   4.7368   0.9950   24.078   9.4734   15.349   19.807   26.667   10.787   4.4313   1.6581   5.0423   1.1006 -0.6110139 1.990095 
1 1 1   -5   14   33 o   19.248   0.5770  387.262   19.192  344.234   37.280  402.777   22.386   18.459   1.0098   20.038   0.5586 -1.579113 1.154021 
1 1 1   -5   14   34 o   21.818   0.5634  481.523   21.552  474.571   42.102  483.992   25.088   21.675   0.9712   21.961   0.5712 -0.2862778 1.126709 
1 1 1   -5   14   35 o   11.917   0.7087  150.100   15.615  125.097   26.589  163.264   19.293   11.096   1.1981   12.737   0.7574 -1.640551 1.417409 
1 1 1   -5   14   36 o   20.317   0.7032  415.147   28.573   0.0000   0.0000  415.147   28.573  ?   ?    20.317   0.7032      ?      ? 
1 1 1   -5   14   37 o   5.3230   1.2003   29.965   12.474   0.0000   0.0000   29.965   12.474  ?   ?    5.3230   1.2003      ?      ? 
1 1 1   -5   14   38 o   30.215   1.1004  927.869   66.496   0.0000   0.0000  927.869   66.496  ?   ?    30.215   1.1004      ?      ? 
1 1 1   -5   14   39 o   9.9594   1.2260  101.502   24.421  101.502   24.421   0.0000   0.0000   9.9594   1.2260  ?   ?       ?      ? 
1 1 1   -5   14   40 o   14.854   1.0273  224.568   30.518  224.568   30.518   0.0000   0.0000   14.854   1.0273  ?   ?       ?      ? 
1 1 1   -5   14   41 o   16.109   1.0095  264.571   32.525  264.571   32.525   0.0000   0.0000   16.109   1.0095  ?   ?       ?      ? 
1 1 1   -5   14   42 o   3.7333   1.1191  -3.6511   16.180   15.215   20.774 -32.7479   25.799   4.3904   1.6853   3.0761   1.4727 1.314364 2.238136 
1 1 1   -5   14   43 f   16.223   0.6265  276.724   17.776  251.366   34.009  286.256   20.851   15.613   1.0892   16.834   0.6193 -1.221743 1.252908 
1 1 1   -5   14   44 o   8.2254   0.8068   67.403   12.264   78.502   22.745   62.854   14.562   8.6283   1.3181   7.8226   0.9308 0.8057766 1.613585 
1 1 1   -5   14   45 o   9.9764   0.7554  102.695   13.385  105.255   25.744  101.747   15.669   9.9728   1.2907   9.9799   0.7850 -0.7142067E-02 1.510710 
1 1 1   -5   14   46 o   12.865   0.7086  171.885   17.677  174.045   28.769  170.575   22.406   12.867   1.1179   12.862   0.8710 0.5194664E-02 1.417199 
1 1 1   -5   14   47 o   4.5131   1.1451   21.771   12.985   24.615   15.839   15.943   22.674   4.6802   1.4971   4.3461   1.7330 0.3340993 2.290138 
1 1 1   -5   14   48 o   11.687   0.8595  142.572   20.092  142.572   20.092   0.0000   0.0000   11.687   0.8595  ?   ?       ?      ? 
1 1 1   -5   14   49 o   2.8974   0.9152 -12.4229   12.063 -33.8592   16.932   9.6728   17.190   2.1553   1.0659   3.6395   1.4880 -1.484201 1.830350 
1 1 1   -5   14   50 o   10.412   0.7953  117.852   16.294  109.716   20.977  130.230   25.873   10.033   1.0454   10.791   1.1988 -0.7583351 1.590613 
1 1 1   -5   15    1 o   20.257   0.4342  409.837   17.517  464.384   25.367  360.114   24.219   21.544   0.5887   18.971   0.6383 2.573084 0.8683680 
1 1 1   -5   15    2 o   38.510   0.5488  1484.35   42.255  1540.20   60.072  1429.66   59.448   39.228   0.7657   37.793   0.7865 1.434738 1.097656 
1 1 1   -5   15    3 o   62.021   0.7515  3853.27   93.219  3879.67  131.724  3826.77  131.941   62.234   1.0583   61.808   1.0674 0.4266663 1.503068 
1 1 1   -5   15    4 o   70.345   1.0132  4967.82  135.167  4950.28  231.128  4976.94  166.633   70.217   1.6458   70.474   1.1822 -0.2574387 2.026423 
1 1 1   -5   15    5 o   35.415   0.6100  1242.73   41.602  1302.62   69.618  1209.47   51.884   36.067   0.9651   34.763   0.7463 1.303967 1.219980 
1 1 1   -5   15    6 o   67.955   0.9784  4623.18  126.472  4655.43  215.460  4606.22  156.216   68.106   1.5818   67.803   1.1520 0.3028107 1.956814 
1 1 1   -5   15    7 o   72.923   1.0417  5362.76  143.859  5246.64  245.513  5423.48  177.528   72.280   1.6983   73.565   1.2066 -1.285095 2.083320 
1 1 1   -5   15    8 o   33.382   0.5953  1099.80   38.363  1174.61   64.091  1058.03   47.891   34.251   0.9356   32.514   0.7365 1.736126 1.190690 
1 1 1   -5   15    9 o   88.513   1.2308  7850.48  206.447  7927.18  354.655  7811.17  253.897   88.778   1.9974   88.249   1.4385 0.5297241 2.461518 
1 1 1   -5   15   10 o  106.237   1.4533 11342.01  291.843 11387.11  503.183 11319.15  358.257  106.294   2.3669  106.180   1.6870 0.1140060 2.906623 
1 1 1   -5   15   11 o   48.056   0.7439  2301.22   67.961  2350.91  116.353  2275.48   83.729   48.437   1.2011   47.676   0.8781 0.7607536 1.487836 
1 1 1   -5   15   12 o   69.866   0.8214  4891.85  114.760  5007.86  162.447  4776.27  162.145   70.695   1.1489   69.038   1.1743 1.657143 1.642891 
1 1 1   -5   15   13 o   31.626   0.4843  1000.74   30.625  1029.06   43.657  973.296   42.973   32.067   0.6807   31.185   0.6890 0.8812389 0.9685520 
1 1 1   -5   15   14 o   45.375   0.7241  2032.16   61.689  2150.63  109.196  1976.62   74.762   46.319   1.1787   44.432   0.8413 1.886940 1.448186 
1 1 1   -5   15   15 o   16.715   0.5138  267.474   15.962  312.439   29.401  248.683   19.007   17.665   0.8322   15.765   0.6028 1.900612 1.027577 
1 1 1   -5   15   16 o   43.952   0.7237  1919.38   59.450  1980.31  105.533  1891.05   71.953   44.445   1.1872   43.460   0.8278 0.9853516 1.447333 
1 1 1   -5   15   17 o   17.055   0.5118  290.046   17.116  285.564   22.049  296.844   27.152   16.891   0.6527   17.218   0.7885 -0.3269444 1.023561 
1 1 1   -5   15   18 o   16.814   0.5219  285.486   17.062  294.070   21.899  272.224   27.218   17.141   0.6388   16.487   0.8254 0.6538982 1.043758 
1 1 1   -5   15   19 o   47.752   0.7422  2257.82   67.913  2190.48   84.104  2384.02  115.131   46.758   0.8994   48.747   1.1809 -1.988461 1.484381 
1 1 1   -5   15   20 f   38.642   0.6635  1496.30   49.035  1495.57   60.992  1497.62   82.458   38.642   0.7892   38.643   1.0669 -0.8926392E-03 1.327082 
1 1 1   -5   15   21 o   57.620   0.7138  3328.85   82.243  3417.67  116.961  3241.99  115.668   58.381   1.0017   56.858   1.0172 1.522652 1.427596 
1 1 1   -5   15   22 o   30.382   0.5020  924.353   30.499  950.515   43.611  899.309   42.668   30.803   0.7079   29.961   0.7120 0.8415108 1.004059 
1 1 1   -5   15   23 o   15.149   0.4760  229.314   14.391  238.408   21.211  221.558   19.589   15.426   0.6875   14.872   0.6586 0.5539732 0.9520658 
1 1 1   -5   15   24 o   31.405   0.5068  987.960   31.821  1023.16   45.619  954.601   44.409   31.950   0.7139   30.861   0.7195 1.089592 1.013579 
1 1 1   -5   15   25 o   24.150   0.4738  584.156   22.876  601.104   32.914  568.321   31.816   24.488   0.6720   23.811   0.6681 0.6767826 0.9476108 
1 1 1   -5   15   26 o   14.952   0.7287  228.603   21.425  254.315   28.933  197.387   31.879   15.908   0.9094   13.995   1.1389 1.912702 1.457452 
1 1 1   -5   15   27 o   47.339   0.9000  2264.93   85.179  2256.54  118.681  2273.85  122.324   47.255   1.2558   47.422   1.2897 -0.1674118 1.800086 
1 1 1   -5   15   28 o   45.177   0.8729  2059.42   78.829  1979.95  109.661  2144.39  113.395   44.274   1.2384   46.079   1.2304 -1.804859 1.745770 
1 1 1   -5   15   29 o   15.737   0.5834  246.279   17.259  256.605   30.361  241.349   20.978   15.964   0.9509   15.509   0.6763 0.4557886 1.166879 
1 1 1   -5   15   30 o   16.663   0.5743  274.388   18.046  293.495   31.729  265.252   21.940   17.070   0.9294   16.255   0.6748 0.8144016 1.148549 
1 1 1   -5   15   31 o   39.663   0.7039  1595.79   52.696  1554.19   90.401  1617.20   64.854   39.216   1.1526   40.110   0.8084 -0.8937645 1.407856 
1 1 1   -5   15   32 o   22.475   0.5725  524.783   22.239  475.625   43.423  542.262   25.893   21.700   1.0005   23.250   0.5568 -1.550428 1.145041 
1 1 1   -5   15   33 o   22.473   0.5694  523.378   22.331  477.504   43.046  540.270   26.121   21.740   0.9900   23.205   0.5628 -1.465061 1.138830 
1 1 1   -5   15   34 o   16.040   0.7394  259.430   23.614  250.893   31.716  270.049   35.372   15.752   1.0067   16.328   1.0832 -0.5760632 1.478788 
1 1 1   -5   15   35 o   13.832   0.7848  192.837   21.598  183.134   28.843  205.223   32.586   13.444   1.0727   14.219   1.1459 -0.7746611 1.569605 
1 1 1   -5   15   36 o   18.109   1.0964  332.752   39.712   0.0000   0.0000  332.752   39.712  ?   ?    18.109   1.0964      ?      ? 
1 1 1   -5   15   37 o   18.105   1.1075  333.117   40.103   0.0000   0.0000  333.117   40.103  ?   ?    18.105   1.1075      ?      ? 
1 1 1   -5   15   38 o   10.887   1.3387  121.705   29.151   0.0000   0.0000  121.705   29.151  ?   ?    10.887   1.3387      ?      ? 
1 1 1   -5   15   39 o   9.1848   1.3537   86.853   24.868   86.853   24.868   0.0000   0.0000   9.1848   1.3537  ?   ?       ?      ? 
1 1 1   -5   15   40 o   14.193   0.6453  196.529   17.527  231.678   30.394  179.018   21.454   15.083   1.0076   13.302   0.8064 1.781371 1.290537 
1 1 1   -5   15   41 f   21.011   0.5895  452.487   21.697  438.898   42.207  457.368   25.295   20.717   1.0187   21.305   0.5937 -0.5875340 1.179022 
1 1 1   -5   15   42 f   16.380   0.6266  283.220   17.777  253.730   34.389  293.974   20.767   15.694   1.0956   17.067   0.6084 -1.372330 1.253182 
1 1 1   -5   15   43 o   10.824   0.7459  129.842   13.949  101.934   25.938  141.198   16.546   9.8493   1.3167   11.798   0.7012 -1.948716 1.491798 
1 1 1   -5   15   44 o   16.988   0.5888  285.914   17.933  316.403   34.700  274.804   20.947   17.507   0.9910   16.468   0.6360 1.039341 1.177526 
1 1 1   -5   15   45 o   5.2500   1.0624   29.745   10.978   32.982   20.390   28.423   13.028   5.4198   1.6943   5.0803   1.2821 0.3394222 2.124710 
1 1 1   -5   15   46 o   4.8073   1.1798   21.928   15.430   40.394   21.510   2.3515   22.148   5.8798   1.7200   3.7348   1.6153 2.144943 2.359599 
1 1 1   -5   15   47 o   6.5796   1.0370   41.292   13.551   22.470   16.295   83.499   24.402   4.4975   1.5224   8.6617   1.4086 -4.164248 2.074078 
1 1 1   -5   15   48 o   11.319   0.8345  146.388   16.756  157.702   20.183  121.294   30.059   12.298   0.8206   10.341   1.4534 1.956445 1.669063 
1 1 1   -5   15   49 o   2.8727   0.9342  -7.8800   12.230 -10.4548   16.366  -4.6233   18.406   2.6826   1.2497   3.0627   1.3890 -0.3801842 1.868472 
1 1 1   -5   15   50 o   6.4790   0.9971   50.036   13.825   20.866   18.698   85.211   20.533   4.2588   1.6074   8.6992   1.1802 -4.440324 1.994154 
1 1 1   -5   16    1 o   78.332   1.1105  6117.53  164.723  6284.02  284.622  6033.69  201.987   79.083   1.7995   77.580   1.3018 1.503212 2.221020 
1 1 1   -5   16    2 o   29.633   0.5743  874.864   32.370  892.263   55.329  865.809   39.914   29.852   0.9267   29.415   0.6785 0.4372292 1.148531 
1 1 1   -5   16    3 o   61.497   0.9053  3766.74  105.879  3869.21  181.337  3713.73  130.419   62.106   1.4599   60.889   1.0710 1.216602 1.810598 
1 1 1   -5   16    4 o   24.771   0.5384  615.997   25.529  607.646   42.682  620.649   31.856   24.637   0.8662   24.905   0.6395 -0.2684174 1.076728 
1 1 1   -5   16    5 o   8.0301   0.5405   63.187   8.4141   69.893   14.001   59.397   10.527   8.3559   0.8378   7.7043   0.6832 0.6515822 1.081049 
1 1 1   -5   16    6 o   28.060   0.5542  777.183   30.146  831.319   49.839  745.951   37.855   28.817   0.8647   27.303   0.6933 1.514536 1.108321 
1 1 1   -5   16    7 o   76.702   1.0842  5870.25  158.349  6008.06  270.216  5798.17  195.419   77.347   1.7468   76.058   1.2847 1.288811 2.168324 
1 1 1   -5   16    8 o   59.079   0.7259  3498.97   85.684  3598.96  119.618  3393.60  122.795   59.949   0.9977   58.209   1.0548 1.740261 1.451853 
1 1 1   -5   16    9 o   18.690   0.4210  350.624   15.679  367.424   21.625  332.005   22.765   19.164   0.5642   18.216   0.6249 0.9480495 0.8419014 
1 1 1   -5   16   10 o   55.888   0.6902  3129.62   77.114  3211.93  108.467  3045.50  109.656   56.633   0.9576   55.143   0.9943 1.489964 1.380463 
1 1 1   -5   16   11 o   80.979   0.9326  6577.31  151.034  6667.46  213.352  6486.75  213.836   81.537   1.3083   80.421   1.3295 1.116295 1.865266 
1 1 1   -5   16   12 o   40.073   0.5530  1607.59   44.315  1642.65   62.805  1572.83   62.537   40.508   0.7752   39.637   0.7889 0.8709068 1.106006 
1 1 1   -5   16   13 o   9.5512   0.4633   90.470   8.7992  105.331   13.102   78.259   11.876   10.259   0.6385   8.8429   0.6715 1.416532 0.9266217 
1 1 1   -5   16   14 o   62.341   0.9148  3862.22  107.199  4001.16  188.387  3795.68  130.363   63.132   1.4920   61.549   1.0590 1.583313 1.829647 
1 1 1   -5   16   15 o   40.312   0.6815  1604.49   51.332  1693.60   91.671  1563.78   61.956   41.104   1.1151   39.521   0.7838 1.582546 1.363046 
1 1 1   -5   16   16 o   18.157   0.5435  325.793   18.026  340.698   33.464  319.700   21.396   18.442   0.9073   17.873   0.5985 0.5684052 1.086944 
1 1 1   -5   16   17 o   53.116   0.8152  2848.15   82.109  2889.21  101.548  2770.61  139.547   53.698   0.9456   52.533   1.3282 1.164539 1.630373 
1 1 1   -5   16   18 o   30.350   0.5851  924.382   34.146  929.018   42.827  916.294   56.571   30.461   0.7030   30.238   0.9354 0.2234440 1.170130 
1 1 1   -5   16   19 o   51.625   0.7939  2671.63   78.089  2666.75   96.676  2680.78  132.457   51.582   0.9371   51.667   1.2818 -0.8482361E-01 1.587844 
1 1 1   -5   16   20 o   40.939   0.5692  1679.11   46.596  1681.08   66.657  1677.22   65.162   40.962   0.8136   40.916   0.7963 0.4537201E-01 1.138463 
1 1 1   -5   16   21 o   34.128   0.5179  1166.28   35.341  1203.03   50.744  1131.67   49.250   34.650   0.7322   33.607   0.7327 1.043499 1.035888 
1 1 1   -5   16   22 o   52.149   0.6667  2729.10   69.536  2749.79   98.970  2708.93   97.721   52.344   0.9454   51.954   0.9404 0.3894539 1.333488 
1 1 1   -5   16   23 f   9.2623   0.6877   85.908   11.861   86.858   21.093   85.468   14.344   9.2925   1.1349   9.2322   0.7768 0.6028271E-01 1.375338 
1 1 1   -5   16   24 o   44.490   0.7302  1986.10   61.489  2004.69  105.861  1976.63   75.538   44.606   1.1866   44.374   0.8512 0.2327957 1.460315 
1 1 1   -5   16   25 o   47.959   0.7769  2334.14   70.184  2263.83  120.756  2370.01   86.247   47.350   1.2752   48.568   0.8879 -1.218510 1.553828 
1 1 1   -5   16   26 o   32.088   0.6173  1028.95   37.547  1053.37   64.671  1016.54   46.115   32.348   0.9996   31.828   0.7245 0.5204906 1.234527 
1 1 1   -5   16   27 o   13.823   0.7564  195.527   20.578  220.329   28.028  166.523   30.310   14.800   0.9469   12.846   1.1798 1.954179 1.512772 
1 1 1   -5   16   28 o   6.7036   0.9921   52.043   12.652   28.351   20.954   65.635   15.872   5.3346   1.7236   8.0726   0.9830 -2.737981 1.984196 
1 1 1   -5   16   29 o   16.741   0.7013  281.982   23.395  275.882   31.601  289.379   34.802   16.546   0.9549   16.936   1.0274 -0.3897190 1.402695 
1 1 1   -5   16   30 o   21.147   0.5982  464.359   23.543  407.503   40.294  493.830   29.010   20.108   1.0019   22.185   0.6538 -2.077139 1.196372 
1 1 1   -5   16   31 o   8.5834   0.9765   74.544   16.648   70.930   22.069   79.314   25.359   8.3504   1.3214   8.8164   1.4382 -0.4659948 1.953090 
1 1 1   -5   16   32 o   26.448   0.7137  707.174   37.635  710.468   51.321  703.343   55.355   26.526   0.9674   26.371   1.0496 0.1557808 1.427360 
1 1 1   -5   16   33 o   11.108   1.1328  125.121   25.165  125.121   25.165   0.0000   0.0000   11.108   1.1328  ?   ?       ?      ? 
1 1 1   -5   16   34 o   32.548   1.0487  1072.57   68.267  1072.57   68.267   0.0000   0.0000   32.548   1.0487  ?   ?       ?      ? 
1 1 1   -5   16   35 o   17.947   0.7257  326.280   25.822  327.284   34.361  324.977   39.138   17.994   0.9548   17.901   1.0932 0.9325600E-01 1.451454 
1 1 1   -5   16   36 o   9.2925   0.9190   87.312   17.080   0.0000   0.0000   87.312   17.080  ?   ?    9.2925   0.9190      ?      ? 
1 1 1   -5   16   37 o   31.175   0.6202  977.149   38.668   0.0000   0.0000  977.149   38.668  ?   ?    31.175   0.6202      ?      ? 
1 1 1   -5   16   38 o   15.834   0.6291  251.978   18.859  259.607   32.600  248.141   23.120   15.982   1.0199   15.686   0.7370 0.2965240 1.258288 
1 1 1   -5   16   39 o   7.5956   0.9711   60.777   13.421   60.096   23.643   61.101   16.303   7.4488   1.6321   7.7424   1.0528 -0.2936807 1.942244 
1 1 1   -5   16   40 o   19.223   0.6221  377.287   22.567  368.841   38.734  381.627   27.766   19.010   1.0188   19.437   0.7143 -0.4271069 1.244255 
1 1 1   -5   16   41 o   13.289   0.6394  176.075   15.119  188.962   29.419  171.449   17.625   13.556   1.0851   13.022   0.6767 0.5335169 1.278818 
1 1 1   -5   16   42 o   9.2754   0.7920   87.729   13.053   91.652   25.238   86.297   15.251   9.3462   1.3502   9.2047   0.8284 0.1414671 1.584051 
1 1 1   -5   16   43 o   8.4636   0.8855   77.153   12.777   73.725   24.407   78.447   14.996   8.1715   1.5501   8.7558   0.8563 -0.5842638 1.770931 
1 1 1   -5   16   44 o   10.365   0.7629  119.648   13.719   94.741   25.363  129.950   16.311   9.4352   1.3441   11.295   0.7220 -1.860174 1.525732 
1 1 1   -5   16   45 o   14.573   0.6032  207.679   15.776  244.720   30.867  194.582   18.355   15.324   1.0072   13.823   0.6639 1.500463 1.206321 
1 1 1   -5   16   46 o   6.1829   1.0103   47.073   12.301   29.602   21.112   56.053   15.136   5.0847   1.7328   7.2811   1.0394 -2.196455 2.020606 
1 1 1   -5   16   47 o   3.2383   1.0065  -0.3417   12.005  -2.0572   14.849   2.8943   20.395   2.9067   1.2878   3.5698   1.5470 -0.6631248 2.012911 
1 1 1   -5   16   48 o   11.864   0.7587  149.290   17.497  139.927   22.021  165.327   28.818   11.458   0.9609   12.270   1.1744 -0.8112917 1.517383 
1 1 1   -5   16   49 o   9.3244   0.8277   95.984   15.237   92.006   19.878  101.651   23.726   9.1583   1.0852   9.4904   1.2500 -0.3320770 1.655364 
1 1 1   -5   17    1 o   49.412   0.8926  2444.31   88.208   0.0000   0.0000  2444.31   88.208  ?   ?    49.412   0.8926      ?      ? 
1 1 1   -5   17    2 o   42.211   0.6897  1779.09   55.183  1800.12   94.842  1768.33   67.851   42.390   1.1187   42.032   0.8071 0.3581352 1.379460 
1 1 1   -5   17    3 o   35.298   0.5207  1247.33   36.717  1320.97   52.158  1174.98   51.697   36.332   0.7178   34.264   0.7544 2.067726 1.041321 
1 1 1   -5   17    4 o   83.445   0.9681  6984.40  161.509  7177.91  227.838  6788.94  228.983   84.611   1.3464   82.279   1.3915 2.331802 1.936246 
1 1 1   -5   17    5 o  101.877   1.4050 10464.45  270.503 10367.24  465.007 10514.18  332.562  101.418   2.2925  102.335   1.6249 -0.9168167 2.809958 
1 1 1   -5   17    6 o   73.587   1.0532  5431.40  147.216  5441.37  251.186  5426.18  181.693   73.598   1.7065   73.575   1.2347 0.2329254E-01 2.106330 
1 1 1   -5   17    7 o   54.883   0.8241  2995.65   86.625  3098.41  146.329  2940.20  107.482   55.585   1.3163   54.180   0.9919 1.404751 1.648151 
1 1 1   -5   17    8 o   43.205   0.7017  1833.86   58.597  2006.46   98.027  1737.89   73.093   44.748   1.0953   41.661   0.8772 3.087337 1.403301 
1 1 1   -5   17    9 o   29.318   0.5684  851.798   32.217  893.941   53.419  827.705   40.390   29.878   0.8939   28.758   0.7022 1.120562 1.136789 
1 1 1   -5   17   10 f   49.930   0.6476  2503.09   64.478  2696.05   90.583  2304.92   91.800   51.889   0.8729   47.971   0.9568 3.917759 1.295140 
1 1 1   -5   17   11 o   11.577   0.4287  134.140   9.9047  145.986   14.150  122.759   13.869   12.079   0.5857   11.076   0.6261 1.002946 0.8573632 
1 1 1   -5   17   12 o   57.884   0.7145  3356.94   82.701  3438.61  117.055  3275.55  116.860   58.588   0.9990   57.180   1.0219 1.408268 1.429032 
1 1 1   -5   17   13 o   47.393   0.7388  2193.04   66.015  2422.41  116.952  2085.78   79.974   49.150   1.1897   45.636   0.8762 3.513905 1.477584 
1 1 1   -5   17   14 o   17.056   0.5177  280.247   16.402  320.666   30.129  263.222   19.554   17.894   0.8419   16.218   0.6028 1.675770 1.035475 
1 1 1   -5   17   15 o   20.136   0.5362  395.101   19.898  433.825   36.770  379.067   23.661   20.811   0.8835   19.462   0.6079 1.348877 1.072387 
1 1 1   -5   17   16 o   14.410   0.6174  210.489   17.324  196.514   27.352  219.852   22.388   14.003   0.9767   14.817   0.7555 -0.8148451 1.234742 
1 1 1   -5   17   17 o   5.9961   0.7702   37.535   8.8489   49.104   12.522   25.996   12.506   7.0003   0.8944   4.9918   1.2542 2.008473 1.540482 
1 1 1   -5   17   18 o   36.560   0.6393  1350.04   44.627  1376.00   55.691  1303.46   74.597   37.067   0.7512   36.052   1.0346 1.014397 1.278539 
1 1 1   -5   17   19 o   17.245   0.5984  295.955   20.560  323.511   30.752  273.682   27.647   17.965   0.8559   16.525   0.8365 1.440483 1.196799 
1 1 1   -5   17   20 o   15.961   0.5397  249.581   16.081  271.254   28.955  239.914   19.338   16.445   0.8803   15.477   0.6247 0.9676704 1.079473 
1 1 1   -5   17   21 o   31.036   0.6158  984.518   35.794  912.916   61.549  1021.11   44.000   30.149   1.0207   31.923   0.6892 -1.774113 1.231604 
1 1 1   -5   17   22 o   36.307   0.6472  1322.26   44.483  1326.97   76.481  1319.85   54.683   36.333   1.0525   36.281   0.7536 0.5167389E-01 1.294483 
1 1 1   -5   17   23 o   27.980   0.5894  787.302   31.145  781.458   53.656  790.272   38.248   27.884   0.9621   28.076   0.6811 -0.1921577 1.178825 
1 1 1   -5   17   24 o   38.433   0.6551  1516.05   43.587  1421.78   85.706  1548.94   50.622   37.558   1.1410   39.307   0.6439 -1.748745 1.310138 
1 1 1   -5   17   25 o   16.887   0.5768  290.180   18.479  274.280   31.125  298.836   22.965   16.512   0.9425   17.261   0.6652 -0.7489758 1.153588 
1 1 1   -5   17   26 o   19.338   0.5353  377.476   18.241  370.909   35.357  379.858   21.293   19.206   0.9205   19.471   0.5468 -0.2652245 1.070643 
1 1 1   -5   17   27 o   24.761   0.5929  618.265   28.269  608.995   46.604  623.661   35.558   24.596   0.9474   24.926   0.7133 -0.3302059 1.185870 
1 1 1   -5   17   28 o   13.456   0.7532  182.950   20.180  184.603   27.365  180.979   29.878   13.529   1.0114   13.383   1.1163 0.1459417 1.506312 
1 1 1   -5   17   29 o   29.103   0.7242  855.793   42.019  882.197   57.713  826.008   61.296   29.593   0.9751   28.613   1.0711 0.9795380 1.448479 
1 1 1   -5   17   30 o   20.885   0.6945  439.970   28.898  436.822   39.132  443.746   42.857   20.811   0.9402   20.959   1.0224 -0.1480427 1.388945 
1 1 1   -5   17   31 o   6.4611   1.1901   44.848   15.490   47.831   20.505   40.884   23.641   6.7033   1.5590   6.2189   1.7986 0.4843607 2.380203 
1 1 1   -5   17   32 o   10.660   0.8650  115.207   18.325  112.979   24.461  118.058   27.664   10.552   1.1591   10.769   1.2844 -0.2168407 1.730085 
1 1 1   -5   17   33 o   23.717   0.5795  580.184   23.800  539.599   46.650  594.465   27.673   23.097   1.0099   24.337   0.5685 -1.240309 1.158902 
1 1 1   -5   17   34 f   16.001   0.5777  257.069   16.323  260.055   31.740  255.995   19.033   16.035   0.9897   15.967   0.5960 0.6791687E-01 1.155329 
1 1 1   -5   17   35 o   12.240   0.6529  150.657   15.983   0.0000   0.0000  150.657   15.983  ?   ?    12.240   0.6529      ?      ? 
1 1 1   -5   17   36 o   29.761   0.6127  890.242   36.471   0.0000   0.0000  890.242   36.471  ?   ?    29.761   0.6127      ?      ? 
1 1 1   -5   17   37 o   14.786   0.6297  219.971   18.621   0.0000   0.0000  219.971   18.621  ?   ?    14.786   0.6297      ?      ? 
1 1 1   -5   17   38 o   17.051   0.6234  301.075   19.976  274.415   33.898  315.259   24.725   16.419   1.0323   17.683   0.6991 -1.263975 1.246738 
1 1 1   -5   17   39 o   12.993   0.6707  165.475   16.666  192.850   28.896  151.829   20.401   13.745   1.0512   12.242   0.8333 1.502532 1.341371 
1 1 1   -5   17   40 o   21.431   0.6102  463.001   24.834  480.524   42.713  454.052   30.524   21.680   0.9851   21.182   0.7205 0.4977074 1.220448 
1 1 1   -5   17   41 o   4.9606   1.0520   28.064   11.291   13.742   21.926   33.233   13.172   4.3625   1.7154   5.5587   1.2184 -1.196201 2.104057 
1 1 1   -5   17   42 o   3.2640   0.9723   3.1785   10.586 -12.0024   20.795   8.4883   12.298   3.1628   1.4503   3.3653   1.2955 -0.2024894 1.944638 
1 1 1   -5   17   43 o   4.0815   0.9443   16.722   10.880 -17.3697   21.359   28.669   12.644   3.0381   1.4195   5.1249   1.2457 -2.086754 1.888608 
1 1 1   -5   17   44 o   3.4103   1.0121   2.5926   10.507   11.271   20.237  -0.6101   12.294   4.0546   1.6302   2.7660   1.1999 1.288565 2.024141 
1 1 1   -5   17   45 o   12.644   0.6233  158.252   14.510  185.346   27.138  147.406   17.170   13.292   1.0209   11.997   0.7156 1.294468 1.246669 
1 1 1   -5   17   46 o   6.7445   0.8791   50.587   11.407   52.658   16.641   48.751   15.667   6.8697   1.2576   6.6193   1.2287 0.2504010 1.758165 
1 1 1   -5   17   47 f   10.912   0.7853  129.698   15.963  132.077   19.521  124.898   27.731   11.220   0.8699   10.603   1.3077 0.6172552 1.570578 
1 1 1   -5   17   48 o   10.779   0.8116  128.906   16.730  131.908   21.064  123.775   27.535   11.107   0.9482   10.450   1.3175 0.6578503 1.623217 
1 1 1   -5   17   49 o   10.425   0.9778  118.146   20.388  118.146   20.388   0.0000   0.0000   10.425   0.9778  ?   ?       ?      ? 
1 1 1   -5   18    1 o   24.306   0.4564  588.771   22.135  628.164   32.679  555.373   30.089   25.054   0.6522   23.558   0.6386 1.495962 0.9127625 
1 1 1   -5   18    2 o   16.468   0.4276  269.615   14.018  309.282   20.685  235.927   19.062   17.581   0.5883   15.355   0.6207 2.226357 0.8552051 
1 1 1   -5   18    3 o   12.978   0.5336  169.144   12.823  167.130   22.921  170.061   15.470   12.919   0.8871   13.037   0.5933 -0.1176929 1.067235 
1 1 1   -5   18    4 o   43.715   0.7161  1892.90   59.197  1979.94  103.021  1849.99   72.329   44.445   1.1590   42.985   0.8413 1.459686 1.432158 
1 1 1   -5   18    5 o   69.719   1.1925  4872.81  166.282   0.0000   0.0000  4872.81  166.282  ?   ?    69.719   1.1925      ?      ? 
1 1 1   -5   18    6 f   31.878   0.9623  1017.87   61.355   0.0000   0.0000  1017.87   61.355  ?   ?    31.878   0.9623      ?      ? 
1 1 1   -5   18    7 f   55.445   0.9664  3086.44  107.079  3200.22  150.613  2970.14  152.267   56.483   1.3333   54.406   1.3993 2.076862 1.932807 
1 1 1   -5   18    8 o   15.805   0.6003  250.480   18.897  279.812   26.943  222.082   26.510   16.718   0.8058   14.892   0.8901 1.825982 1.200630 
1 1 1   -5   18    9 o   63.259   0.9188  3913.09  111.904  4378.01  189.784  3665.30  138.552   66.047   1.4367   60.472   1.1456 5.574829 1.837546 
1 1 1   -5   18   10 o   35.284   0.6228  1230.78   42.432  1306.93   70.757  1188.02   53.024   36.119   0.9795   34.448   0.7696 1.670406 1.245684 
1 1 1   -5   18   11 o   56.992   0.8446  3206.37   92.181  3432.63  156.954  3087.24  113.893   58.480   1.3419   55.503   1.0260 2.977531 1.689232 
1 1 1   -5   18   12 o   25.393   0.5337  625.732   26.124  718.761   44.365  576.358   32.321   26.790   0.8280   23.996   0.6735 2.794159 1.067326 
1 1 1   -5   18   13 o   44.492   0.8352  1982.56   74.318   0.0000   0.0000  1982.56   74.318  ?   ?    44.492   0.8352      ?      ? 
1 1 1   -5   18   14 o   74.545   1.2324  5576.95  183.740   0.0000   0.0000  5576.95  183.740  ?   ?    74.545   1.2324      ?      ? 
1 1 1   -5   18   15 o   5.9115   0.8043   35.003   9.5091   0.0000   0.0000   35.003   9.5091  ?   ?    5.9115   0.8043      ?      ? 
1 1 1   -5   18   16 o   19.909   0.5914  394.483   23.408  460.957   34.530  337.957   31.841   21.452   0.8048   18.366   0.8669 3.086193 1.182872 
1 1 1   -5   18   17 o   45.694   0.8363  2096.50   76.420  2100.57  108.863  2092.55  107.301   45.736   1.1901   45.651   1.1752 0.8506393E-01 1.672589 
1 1 1   -5   18   18 o   42.472   0.7988  1812.14   67.849  1825.04   96.798  1799.69   95.129   42.619   1.1356   42.324   1.1238 0.2949486 1.597677 
1 1 1   -5   18   19 o   57.233   0.8630  3287.15   93.413  3319.36  161.129  3270.84  114.645   57.389   1.4038   57.076   1.0043 0.3121529 1.726097 
1 1 1   -5   18   20 o   43.616   0.6876  1925.44   52.236  1878.94  102.880  1941.59   60.632   43.213   1.1904   44.018   0.6887 -0.8048363 1.375260 
1 1 1   -5   18   21 o   12.181   0.6060  154.225   13.705  133.939   23.495  164.686   16.872   11.543   1.0177   12.819   0.6581 -1.275758 1.211913 
1 1 1   -5   18   22 o   34.185   0.5971  1174.24   35.776  1171.53   70.189  1175.19   41.583   34.125   1.0284   34.245   0.6071 -0.1198387 1.194244 
1 1 1   -5   18   23 o   12.200   0.6440  156.147   14.705  129.170   24.422  171.491   18.418   11.324   1.0783   13.075   0.7043 -1.750877 1.287919 
1 1 1   -5   18   24 o   16.466   0.7021  275.218   22.874  292.492   30.815  254.018   34.137   17.056   0.9034   15.876   1.0751 1.179343 1.404263 
1 1 1   -5   18   25 o   12.436   0.7558  152.041   18.529  122.278   24.300  193.380   28.638   11.014   1.1032   13.857   1.0333 -2.843581 1.511515 
1 1 1   -5   18   26 o   42.715   0.8425  1842.13   71.936  1782.21   99.702  1907.19  103.892   41.993   1.1871   43.437   1.1959 -1.444141 1.685052 
1 1 1   -5   18   27 o   24.154   0.6921  587.590   33.315  581.640   45.149  594.702   49.363   24.028   0.9395   24.281   1.0165 -0.2530022 1.384168 
1 1 1   -5   18   28 o   29.888   0.7283  903.258   43.374  939.222   59.613  862.800   63.228   30.534   0.9762   29.241   1.0811 1.292892 1.456635 
1 1 1   -5   18   29 o   18.711   0.6979  351.355   25.978  334.746   34.687  372.573   39.205   18.216   0.9521   19.206   1.0207 -0.9892616 1.395768 
1 1 1   -5   18   30 o   21.068   0.5922  458.664   23.324  412.945   39.881  482.431   28.754   20.220   0.9862   21.916   0.6560 -1.695520 1.184414 
1 1 1   -5   18   31 o   24.081   0.5969  593.288   27.043  557.434   46.226  611.943   33.344   23.487   0.9841   24.676   0.6756 -1.189676 1.193712 
1 1 1   -5   18   32 o   30.335   0.6250  930.432   35.912  921.312   61.423  935.169   44.267   30.179   1.0177   30.491   0.7259 -0.3121204 1.250034 
1 1 1   -5   18   33 o   26.334   0.5870  717.747   26.910  660.494   52.180  738.492   31.410   25.546   1.0213   27.122   0.5790 -1.576836 1.174035 
1 1 1   -5   18   34 o   5.7622   1.0134   33.168   10.491   39.958   20.905   30.882   12.129   6.1126   1.6649   5.4117   1.1557 0.7009387 2.026704 
1 1 1   -5   18   35 o   14.588   0.6145  213.887   17.928   0.0000   0.0000  213.887   17.928  ?   ?    14.588   0.6145      ?      ? 
1 1 1   -5   18   36 o   7.1963   0.8991   52.427   12.941   0.0000   0.0000   52.427   12.941  ?   ?    7.1963   0.8991      ?      ? 
1 1 1   -5   18   37 o   11.393   0.8097  131.200   18.450   0.0000   0.0000  131.200   18.450  ?   ?    11.393   0.8097      ?      ? 
1 1 1   -5   18   38 o   29.067   0.6287  849.117   34.769  883.060   59.613  831.616   42.804   29.442   1.0124   28.692   0.7459 0.7497177 1.257494 
1 1 1   -5   18   39 o   13.582   0.6745  189.718   17.159  183.561   29.780  192.778   20.994   13.367   1.1139   13.797   0.7608 -0.4295406 1.348927 
1 1 1   -5   18   40 o   3.3254   0.9991   2.9175   10.451  -1.5976   20.935   4.4163   12.062   3.5765   1.5585   3.0742   1.2505 0.5022442 1.998184 
1 1 1   -5   18   41 o   6.1586   1.0456   37.558   11.643   53.179   22.585   31.904   13.587   6.8970   1.6578   5.4202   1.2748 1.476758 2.091244 
1 1 1   -5   18   42 o   11.440   0.6721  127.409   13.853  152.034   27.005  118.614   16.138   12.087   1.1171   10.793   0.7476 1.294043 1.344160 
1 1 1   -5   18   43 o   12.539   0.7078  175.415   14.965  138.455   28.862  189.006   17.502   11.434   1.2620   13.644   0.6414 -2.209990 1.415657 
1 1 1   -5   18   44 o   3.5622   0.9396   9.8213   10.295 -17.9805   20.336   19.403   11.938   2.8992   1.3643   4.2252   1.2924 -1.326050 1.879264 
1 1 1   -5   18   45 o   7.3179   0.9881   71.369   12.054   38.572   23.234   83.447   14.100   5.6531   1.8137   8.9826   0.7848 -3.329513 1.976224 
1 1 1   -5   18   46 o   6.6961   0.8698   49.924   11.185   52.306   16.605   47.946   15.133   6.8270   1.2626   6.5651   1.1967 0.2619023 1.739612 
1 1 1   -5   18   47 o   7.5541   1.0516   73.218   14.329   84.418   17.527   50.642   24.885   8.8754   0.9874   6.2328   1.8571 2.642583 2.103262 
1 1 1   -5   18   48 o   8.6898   0.8996   85.060   15.352   81.357   19.787   90.661   24.335   8.5451   1.1578   8.8345   1.3773 -0.2894049 1.799252 
1 1 1   -5   19    1 o   10.199   0.5373  112.810   9.7047  126.133   11.750   84.217   17.213   11.228   0.5232   9.1700   0.9386 2.058257 1.074556 
1 1 1   -5   19    2 f   31.725   0.5634  1021.16   31.857  1038.12   37.532  977.462   60.255   32.210   0.5826   31.239   0.9644 0.9712124 1.126726 
1 1 1   -5   19    3 f   38.660   0.6688  1517.54   49.342  1569.71   61.797  1425.77   81.955   39.599   0.7803   37.721   1.0863 1.877972 1.337532 
1 1 1   -5   19    4 o   22.820   0.5319  522.938   23.184  526.920   28.851  515.678   38.953   22.947   0.6286   22.694   0.8582 0.2529507 1.063844 
1 1 1   -5   19    5 o   68.123   1.6071  4662.55  218.955   0.0000   0.0000  4662.55  218.955  ?   ?    68.123   1.6071      ?      ? 
1 1 1   -5   19    6 o   32.574   0.9778  1063.02   63.703   0.0000   0.0000  1063.02   63.703  ?   ?    32.574   0.9778      ?      ? 
1 1 1   -5   19    7 o   30.821   0.9621  951.705   59.305   0.0000   0.0000  951.705   59.305  ?   ?    30.821   0.9621      ?      ? 
1 1 1   -5   19    8 o   10.921   0.8851  119.462   19.332   0.0000   0.0000  119.462   19.332  ?   ?    10.921   0.8851      ?      ? 
1 1 1   -5   19    9 o   65.947   1.5776  4372.50  208.072   0.0000   0.0000  4372.50  208.072  ?   ?    65.947   1.5776      ?      ? 
1 1 1   -5   19   10 o   80.183   1.8632  6478.43  298.789   0.0000   0.0000  6478.43  298.789  ?   ?    80.183   1.8632      ?      ? 
1 1 1   -5   19   11 o   39.769   0.7990  1583.88   63.549   0.0000   0.0000  1583.88   63.549  ?   ?    39.769   0.7990      ?      ? 
1 1 1   -5   19   12 o   24.361   0.6461  594.054   31.479   0.0000   0.0000  594.054   31.479  ?   ?    24.361   0.6461      ?      ? 
1 1 1   -5   19   13 o   30.028   0.6834  902.779   41.042   0.0000   0.0000  902.779   41.042  ?   ?    30.028   0.6834      ?      ? 
1 1 1   -5   19   14 o   53.036   0.7760  2817.22   82.314   0.0000   0.0000  2817.22   82.314  ?   ?    53.036   0.7760      ?      ? 
1 1 1   -5   19   15 o   31.563   0.6875  997.628   43.398   0.0000   0.0000  997.628   43.398  ?   ?    31.563   0.6875      ?      ? 
1 1 1   -5   19   16 o   15.834   0.5851  250.231   18.480  266.615   27.381  236.524   25.045   16.308   0.8395   15.361   0.8152 0.9466972 1.170202 
1 1 1   -5   19   17 o   52.413   0.8063  2758.64   80.173  2769.17  137.229  2753.19   98.785   52.447   1.3083   52.379   0.9430 0.6750488E-01 1.612690 
1 1 1   -5   19   18 o   51.705   0.8209  2750.98   79.427  2505.05  136.038  2878.18   97.834   49.855   1.3643   53.555   0.9134 -3.699265 1.641856 
1 1 1   -5   19   19 o   31.466   0.6147  1004.13   36.938  957.290   61.507  1030.55   46.197   30.868   0.9963   32.063   0.7204 -1.194849 1.229453 
1 1 1   -5   19   20 o   30.190   0.7018  917.859   42.284  947.833   58.521  885.118   61.163   30.712   0.9527   29.667   1.0308 1.045694 1.403668 
1 1 1   -5   19   21 o   42.985   0.8381  1864.01   71.967  1886.64   99.772  1839.46  103.909   43.266   1.1530   42.703   1.2166 0.5632973 1.676192 
1 1 1   -5   19   22 o   18.474   0.6690  345.005   24.472  357.257   32.742  329.497   36.836   18.855   0.8682   18.092   1.0180 0.7637920 1.338006 
1 1 1   -5   19   23 o   14.364   0.7064  206.971   20.170  201.439   26.920  214.052   30.454   14.150   0.9512   14.577   1.0446 -0.4272280 1.412785 
1 1 1   -5   19   24 o   23.102   0.6764  537.624   31.151  545.473   42.557  528.564   45.722   23.290   0.9136   22.914   0.9977 0.3761539 1.352814 
1 1 1   -5   19   25 o   16.471   0.6879  272.649   22.599  264.975   30.663  281.775   33.437   16.222   0.9451   16.721   0.9998 -0.4994488 1.375837 
1 1 1   -5   19   26 o   14.651   0.5607  215.912   14.434  215.513   28.206  216.054   16.800   14.623   0.9644   14.679   0.5723 -0.5514812E-01 1.121426 
1 1 1   -5   19   27 o   21.457   0.5745  492.221   21.028  405.447   40.739  523.735   24.551   20.055   1.0157   22.859   0.5370 -2.804682 1.148917 
1 1 1   -5   19   28 o   28.843   0.6151  834.511   34.135  851.083   56.859  825.172   42.683   29.037   0.9791   28.648   0.7450 0.3892784 1.230262 
1 1 1   -5   19   29 o   21.991   0.5944  493.100   25.086  464.959   41.163  509.728   31.641   21.462   0.9590   22.520   0.7025 -1.058392 1.188762 
1 1 1   -5   19   30 o   12.601   0.8125  161.911   20.241  167.179   26.934  155.076   30.681   12.853   1.0478   12.350   1.2422 0.5035572 1.625077 
1 1 1   -5   19   31 o   36.152   0.6556  1297.42   45.233  1393.08   77.604  1248.20   55.667   37.097   1.0459   35.207   0.7906 1.890488 1.311106 
1 1 1   -5   19   32 o   9.2156   0.8331   86.273   15.263   86.507   22.884   86.086   20.484   9.2188   1.2412   9.2124   1.1118 0.6415367E-02 1.666291 
1 1 1   -5   19   33 o   8.1305   0.8740   71.313   12.400   61.355   22.309   75.766   14.917   7.5971   1.5213   8.6639   0.8609 -1.066880 1.747998 
1 1 1   -5   19   34 o   21.830   0.5791  478.688   25.282   0.0000   0.0000  478.688   25.282  ?   ?    21.830   0.5791      ?      ? 
1 1 1   -5   19   35 o   17.803   0.5857  318.600   20.855   0.0000   0.0000  318.600   20.855  ?   ?    17.803   0.5857      ?      ? 
1 1 1   -5   19   36 o   24.570   0.5903  607.075   29.005   0.0000   0.0000  607.075   29.005  ?   ?    24.570   0.5903      ?      ? 
1 1 1   -5   19   37 o   16.888   0.6219  291.570   19.761  281.918   34.020  296.485   24.276   16.635   1.0225   17.142   0.7081 -0.5066929 1.243782 
1 1 1   -5   19   38 o   18.398   0.6049  339.241   21.174  358.131   36.415  329.592   26.025   18.739   0.9716   18.056   0.7207 0.6828575 1.209727 
1 1 1   -5   19   39 o   8.9779   0.8005   76.817   13.726  106.238   24.234   62.923   16.654   10.131   1.1960   7.8246   1.0642 2.306614 1.600960 
1 1 1   -5   19   40 o   14.317   0.6427  216.874   15.945  194.547   30.816  225.037   18.633   13.712   1.1237   14.921   0.6244 -1.209559 1.285492 
1 1 1   -5   19   41 o   5.8055   0.9706   44.030   11.471   12.012   22.419   55.383   13.350   4.2650   1.7154   7.3460   0.9087 -3.080946 1.941239 
1 1 1   -5   19   42 o   16.330   0.5998  272.123   17.387  276.474   33.472  270.516   20.347   16.325   1.0252   16.335   0.6228 -0.1015663E-01 1.199556 
1 1 1   -5   19   43 o   16.956   0.6238  308.336   18.353  272.071   35.151  321.927   21.519   16.103   1.0915   17.808   0.6042 -1.705750 1.247534 
1 1 1   -5   19   44 o   5.6791   1.0540   33.690   10.947   46.163   21.767   29.467   12.664   6.2274   1.7000   5.1309   1.2465 1.096529 2.108023 
1 1 1   -5   19   45 o   10.912   0.6862  121.583   13.267  134.809   26.056  116.954   15.415   11.173   1.1660   10.652   0.7236 0.5210619 1.372315 
1 1 1   -5   19   46 o   6.4959   0.8790   47.598   10.988   51.642   16.116   44.085   15.019   6.7621   1.2372   6.2296   1.2490 0.5325785 1.758036 
1 1 1   -5   19   47 o   6.5136   0.9309   47.249   11.841   64.005   18.543   35.714   15.386   7.5616   1.2261   5.4656   1.4010 2.095987 1.861777 
1 1 1   -5   19   48 o   10.600   0.8215  124.792   16.816  120.406   21.112  132.404   27.814   10.495   1.0058   10.705   1.2992 -0.2097692 1.643006 
1 1 1   -5   20    1 o   47.980   0.7142  2314.01   60.718  2321.99   71.043  2292.40  116.948   48.159   0.7376   47.802   1.2233 0.3568802 1.428427 
1 1 1   -5   20    2 o   44.541   0.6827  2006.16   53.654  2027.22   62.742  1948.85  103.507   45.001   0.6971   44.080   1.1741 0.9208717 1.365443 
1 1 1   -5   20    3 o   37.892   0.6256  1465.21   41.517  1495.38   48.481  1382.24   80.397   38.654   0.6271   37.131   1.0826 1.522350 1.251131 
1 1 1   -5   20    4 o   13.201   0.5221  175.332   12.925  176.960   15.786  172.019   22.514   13.298   0.5936   13.105   0.8590 0.1924553 1.044114 
1 1 1   -5   20    5 f   54.357   0.9552  2970.78  103.633  3179.41  146.323  2760.79  146.797   56.282   1.2999   52.431   1.3999 3.851334 1.910369 
1 1 1   -5   20    6 o   24.304   0.6275  593.775   30.364  655.814   42.798  530.901   43.085   25.589   0.8363   23.019   0.9359 2.570084 1.255054 
1 1 1   -5   20    7 o   32.144   0.6909  1035.96   44.397  1058.93   62.294  1012.26   63.291   32.507   0.9582   31.780   0.9958 0.7271233 1.381890 
1 1 1   -5   20    8 o   55.210   0.9683  3064.48  106.822  3174.96  149.939  2950.60  152.225   56.228   1.3333   54.193   1.4045 2.035522 1.936563 
1 1 1   -5   20    9 o   53.678   1.3495  2894.39  144.874   0.0000   0.0000  2894.39  144.874  ?   ?    53.678   1.3495      ?      ? 
1 1 1   -5   20   10 o   12.723   0.8893  162.194   22.630   0.0000   0.0000  162.194   22.630  ?   ?    12.723   0.8893      ?      ? 
1 1 1   -5   20   11 o   9.0247   1.0136   81.662   18.295   0.0000   0.0000   81.662   18.295  ?   ?    9.0247   1.0136      ?      ? 
1 1 1   -5   20   12 o   4.8163   0.7336   23.230   7.0662   0.0000   0.0000   23.230   7.0662  ?   ?    4.8163   0.7336      ?      ? 
1 1 1   -5   20   13 o   18.825   0.5094  354.690   19.178   0.0000   0.0000  354.690   19.178  ?   ?    18.825   0.5094      ?      ? 
1 1 1   -5   20   14 o   43.611   0.6856  1905.20   59.802   0.0000   0.0000  1905.20   59.802  ?   ?    43.611   0.6856      ?      ? 
1 1 1   -5   20   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   20   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   20   18 o   8.8768   0.8992   78.158   15.469   84.620   25.652   74.465   19.391   9.1525   1.4014   8.6010   1.1273 0.5514479 1.798481 
1 1 1   -5   20   19 o   33.369   0.7355  1122.61   48.981  1169.85   68.094  1071.95   70.507   34.106   0.9983   32.632   1.0803 1.474113 1.470956 
1 1 1   -5   20   20 o   20.451   0.6638  422.130   26.995  438.175   36.700  403.216   39.846   20.883   0.8787   20.019   0.9952 0.8638630 1.327631 
1 1 1   -5   20   21 o   24.176   0.6727  587.675   32.443  583.276   44.240  592.793   47.718   24.083   0.9185   24.269   0.9831 -0.1857319 1.345424 
1 1 1   -5   20   22 o   18.736   0.5158  350.930   17.067  355.088   33.206  349.437   19.897   18.796   0.8834   18.676   0.5327 0.1198235 1.031537 
1 1 1   -5   20   23 o   33.879   0.6088  1176.65   35.886  1107.14   70.097  1201.34   41.776   33.143   1.0575   34.616   0.6034 -1.473087 1.217559 
1 1 1   -5   20   24 o   7.1282   0.8125   53.040   9.5143   50.740   19.384   53.770   10.920   6.9402   1.4436   7.3162   0.7463 -0.3759665 1.625058 
1 1 1   -5   20   25 o   12.829   0.5620  160.627   12.756  175.799   25.213  155.407   14.789   13.210   0.9543   12.448   0.5940 0.7616653 1.124061 
1 1 1   -5   20   26 o   24.089   0.5671  607.622   23.556  534.740   45.786  633.860   27.471   23.032   0.9939   25.146   0.5462 -2.113884 1.134153 
1 1 1   -5   20   27 o   42.671   0.6912  1858.16   51.368  1797.01  100.842  1879.59   59.693   42.090   1.1979   43.251   0.6901 -1.161194 1.382473 
1 1 1   -5   20   28 o   29.454   0.6336  896.656   35.457  799.407   58.482  953.182   44.587   28.117   1.0400   30.790   0.7240 -2.673380 1.267209 
1 1 1   -5   20   29 o   11.456   0.6921  137.037   15.120  115.846   24.294  150.437   19.318   10.688   1.1365   12.224   0.7902 -1.535625 1.384209 
1 1 1   -5   20   30 o   25.761   0.6058  667.779   30.161  674.111   49.580  664.059   38.002   25.831   0.9597   25.691   0.7396 0.1398945 1.211636 
1 1 1   -5   20   31 o   12.491   0.6617  156.755   15.572  160.226   27.138  155.052   19.014   12.573   1.0792   12.410   0.7661 0.1634884 1.323470 
1 1 1   -5   20   32 o   16.602   0.6057  283.106   18.909  263.159   32.257  293.549   23.340   16.121   1.0005   17.083   0.6831 -0.9623222 1.211448 
1 1 1   -5   20   33 o   9.3500   0.7559   87.185   13.463   93.881   23.202   83.786   16.531   9.5963   1.2089   9.1036   0.9079 0.4926949 1.511890 
1 1 1   -5   20   34 o   8.6734   0.7811   75.915   13.550   0.0000   0.0000   75.915   13.550  ?   ?    8.6734   0.7811      ?      ? 
1 1 1   -5   20   35 o   9.6025   0.7559   93.050   14.518   0.0000   0.0000   93.050   14.518  ?   ?    9.6025   0.7559      ?      ? 
1 1 1   -5   20   36 o   14.036   0.6262  198.377   17.579   0.0000   0.0000  198.377   17.579  ?   ?    14.036   0.6262      ?      ? 
1 1 1   -5   20   37 o   17.885   0.6046  321.694   20.516  333.957   35.364  315.474   25.187   18.099   0.9770   17.670   0.7127 0.4289322 1.209288 
1 1 1   -5   20   38 o   6.3554   1.0325   44.246   12.323   39.729   22.196   46.259   14.817   6.0072   1.7444   6.7036   1.1051 -0.6964459 2.064968 
1 1 1   -5   20   39 o   14.909   0.6211  231.848   16.175  216.281   31.240  237.550   18.907   14.483   1.0785   15.335   0.6165 -0.8517723 1.242248 
1 1 1   -5   20   40 o   9.4191   0.7583   91.324   12.613   93.175   24.465   90.654   14.720   9.4065   1.3004   9.4316   0.7804 -0.2511692E-01 1.516602 
1 1 1   -5   20   41 o   14.541   0.6196  219.136   15.886  212.407   30.526  221.635   18.604   14.295   1.0677   14.787   0.6291 -0.4912138 1.239210 
1 1 1   -5   20   42 o   3.7240   1.0188   11.448   10.321   3.3973   20.228   14.281   12.000   3.6678   1.5642   3.7802   1.3058 -0.1123910 2.037617 
1 1 1   -5   20   43 o   11.430   0.6871  139.379   13.703  130.350   26.397  142.710   16.033   11.044   1.1951   11.816   0.6784 -0.7722874 1.374267 
1 1 1   -5   20   44 o   4.6659   1.0561   24.694   10.528   22.220   20.419   25.590   12.288   4.5746   1.6890   4.7573   1.2683 -0.1827035 2.112229 
1 1 1   -5   20   45 o   2.9336   0.8385  -1.3941   9.2997 -22.9138   14.239   14.612   12.281   2.1249   1.0356   3.7423   1.3192 -1.617482 1.677083 
1 1 1   -5   20   46 o   2.6263   0.8381  -4.4784   9.4840 -10.2813   14.206   0.1880   12.739   2.4766   1.1573   2.7759   1.2125 -0.2992814 1.676209 
1 1 1   -5   20   47 o   4.5048   1.0445   24.870   10.817   22.162   17.651   26.499   13.689   4.3271   1.5746   4.6824   1.3728 -0.3553290 2.089009 
1 1 1   -5   21    1 o   19.287   0.4971  385.087   17.172  402.446   20.452  343.608   31.614   20.055   0.5099   18.520   0.8535 1.534666 0.9942397 
1 1 1   -5   21    2 o   22.453   0.5182  528.609   20.393  557.531   24.055  454.714   38.451   23.604   0.5095   21.302   0.9025 2.302013 1.036404 
1 1 1   -5   21    3 o   67.190   0.9276  4544.17  108.644  4554.95  125.974  4512.88  214.642   67.417   0.9343   66.963   1.6027 0.4538956 1.855136 
1 1 1   -5   21    4 o   21.978   0.6084  483.448   26.682  529.871   38.389  440.066   37.110   22.999   0.8346   20.957   0.8854 2.041704 1.216747 
1 1 1   -5   21    5 o   77.363   1.2814  6047.51  197.708  6550.81  279.088  5540.50  280.117   80.629   1.7307   74.097   1.8902 6.532066 2.562850 
1 1 1   -5   21    6 o   40.514   0.7864  1650.40   63.558  1769.30   89.285  1528.26   90.496   42.002   1.0629   39.025   1.1594 2.976559 1.572890 
1 1 1   -5   21    7 o   32.673   0.6998  1071.85   45.656  1124.02   63.997  1017.78   65.154   33.487   0.9556   31.860   1.0225 1.627298 1.399501 
1 1 1   -5   21    8 o   46.308   0.8610  2158.39   79.521  2305.35  111.362  2005.48  113.591   47.928   1.1618   44.687   1.2710 3.241398 1.721928 
1 1 1   -5   21    9 o   28.415   0.6689  813.331   37.826  884.305   52.705  737.938   54.321   29.704   0.8872   27.126   1.0013 2.577684 1.337755 
1 1 1   -5   21   10 o   9.7090   0.6974   94.350   13.525   98.722   19.751   90.488   18.560   9.9200   0.9955   9.4979   0.9771 0.4221220 1.394883 
1 1 1   -5   21   11 o   47.572   1.2493  2275.98  118.859   0.0000   0.0000  2275.98  118.859  ?   ?    47.572   1.2493      ?      ? 
1 1 1   -5   21   12 o   22.618   0.9014  513.206   40.775   0.0000   0.0000  513.206   40.775  ?   ?    22.618   0.9014      ?      ? 
1 1 1   -5   21   13 o   24.508   0.9274  602.730   45.456   0.0000   0.0000  602.730   45.456  ?   ?    24.508   0.9274      ?      ? 
1 1 1   -5   21   14 o   34.464   1.0489  1193.38   72.295   0.0000   0.0000  1193.38   72.295  ?   ?    34.464   1.0489      ?      ? 
1 1 1   -5   21   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   21   18 o   31.106   0.5763  969.555   35.852   0.0000   0.0000  969.555   35.852  ?   ?    31.106   0.5763      ?      ? 
1 1 1   -5   21   19 o   14.338   0.5098  205.939   14.619   0.0000   0.0000  205.939   14.619  ?   ?    14.338   0.5098      ?      ? 
1 1 1   -5   21   20 o   34.789   0.6107  1213.29   42.492   0.0000   0.0000  1213.29   42.492  ?   ?    34.789   0.6107      ?      ? 
1 1 1   -5   21   21 o   35.535   0.6209  1265.98   44.129   0.0000   0.0000  1265.98   44.129  ?   ?    35.535   0.6209      ?      ? 
1 1 1   -5   21   22 o   1.7283   0.8251 -10.7502   7.9738   0.0000   0.0000 -10.7502   7.9738  ?   ?    1.7283   0.8251      ?      ? 
1 1 1   -5   21   23 o   33.633   0.6072  1134.70   40.846   0.0000   0.0000  1134.70   40.846  ?   ?    33.633   0.6072      ?      ? 
1 1 1   -5   21   24 o   28.010   0.5784  808.102   28.073  749.335   54.966  828.841   32.652   27.267   1.0079   28.754   0.5678 -1.486977 1.156858 
1 1 1   -5   21   25 o   13.622   0.5845  189.512   13.565  181.261   27.450  192.178   15.604   13.401   1.0242   13.843   0.5636 -0.4421091 1.168988 
1 1 1   -5   21   26 o   15.411   0.5793  247.206   15.182  223.554   30.341  255.106   17.535   14.874   1.0199   15.948   0.5498 -1.073937 1.158671 
1 1 1   -5   21   27 o   18.165   0.5543  335.874   17.407  324.557   34.561  339.721   20.150   17.928   0.9639   18.403   0.5475 -0.4744282 1.108504 
1 1 1   -5   21   28 o   15.869   0.5743  261.126   15.764  238.572   30.809  269.126   18.348   15.361   1.0028   16.377   0.5602 -1.015614 1.148666 
1 1 1   -5   21   29 o   31.174   0.6388  983.165   38.235  971.987   63.478  989.530   47.899   30.994   1.0240   31.354   0.7638 -0.3598747 1.277543 
1 1 1   -5   21   30 o   11.465   0.7371  139.180   15.885  112.637   25.915  155.156   20.105   10.520   1.2316   12.409   0.8101 -1.888358 1.474202 
1 1 1   -5   21   31 o   18.504   0.7126  345.746   26.232  336.769   35.130  357.059   39.438   18.244   0.9628   18.764   1.0509 -0.5206089 1.425225 
1 1 1   -5   21   32 o   15.737   0.6389  258.114   18.774  227.276   31.931  274.408   23.210   14.963   1.0670   16.511   0.7029 -1.548447 1.277713 
1 1 1   -5   21   33 o   5.5665   1.0840   33.813   12.048   28.042   21.616   36.414   14.512   5.2778   1.7531   5.8552   1.2753 -0.5774827 2.167942 
1 1 1   -5   21   34 o   4.3764   1.2950   19.993   12.132   0.0000   0.0000   19.993   12.132  ?   ?    4.3764   1.2950      ?      ? 
1 1 1   -5   21   35 o   11.211   0.6985  126.758   15.661   0.0000   0.0000  126.758   15.661  ?   ?    11.211   0.6985      ?      ? 
1 1 1   -5   21   36 o   11.569   0.6921  136.991   14.941  134.705   26.229  138.089   18.180   11.457   1.1447   11.680   0.7782 -0.2236662 1.384161 
1 1 1   -5   21   37 o   6.3475   1.0223   40.530   11.987   54.456   21.683   34.401   14.385   7.0484   1.5775   5.6466   1.3006 1.401766 2.044540 
1 1 1   -5   21   38 o   8.3646   0.8399   71.367   13.221   76.157   23.265   69.082   16.068   8.5204   1.3653   8.2088   0.9787 0.3116446 1.679827 
1 1 1   -5   21   39 o   11.835   0.6383  134.588   13.615  164.931   26.674  123.898   15.833   12.627   1.0562   11.044   0.7168 1.583182 1.276512 
1 1 1   -5   21   40 o   3.6692   1.0271   6.4847   10.086   18.045   19.840   2.4554   11.713   4.4454   1.6602   2.8930   1.2097 1.552395 2.054182 
1 1 1   -5   21   41 o   16.985   0.5761  287.427   17.530  315.381   33.890  277.215   20.483   17.443   0.9714   16.527   0.6197 0.9158669 1.152257 
1 1 1   -5   21   42 o   7.4771   0.8909   60.432   11.431   61.464   22.046   60.053   13.368   7.3380   1.5507   7.6162   0.8776 -0.2782111 1.781850 
1 1 1   -5   21   43 o   7.2841   0.8842   54.876   11.289   67.279   21.981   50.432   13.157   7.6418   1.4917   6.9264   0.9498 0.7153406 1.768426 
1 1 1   -5   21   44 o   5.8784   1.0156   37.662   10.797   46.770   21.003   34.391   12.588   6.2110   1.6593   5.5458   1.1716 0.6652107 2.031237 
1 1 1   -5   21   45 o   3.2596   0.9288   7.0063   9.6551  -0.1354   14.419   12.812   13.000   2.9191   1.2822   3.6000   1.3440 -0.6808751 1.857507 
1 1 1   -5   21   46 o   6.7462   0.9039   51.635   11.586   61.457   18.387   45.167   14.921   7.2480   1.3169   6.2443   1.2385 1.003750 1.807768 
1 1 1   -5   22    1 o   25.620   0.5388  686.369   24.291  722.253   28.697  595.679   45.622   26.864   0.5341   24.376   0.9358 2.487989 1.077512 
1 1 1   -5   22    2 o   49.154   0.7374  2463.20   63.240  2506.08   73.642  2342.75  123.418   50.021   0.7361   48.287   1.2780 1.734238 1.474798 
1 1 1   -5   22    3 o   32.249   0.6013  1096.87   33.197  1154.50   38.677  935.639   64.696   33.961   0.5694   30.537   1.0593 3.424337 1.202653 
1 1 1   -5   22    4 o   59.910   1.0328  3616.41  123.568  3842.96  174.808  3390.14  174.696   61.799   1.4143   58.020   1.5055 3.778969 2.065609 
1 1 1   -5   22    5 o   10.723   0.9424  115.314   20.210  115.314   20.210   0.0000   0.0000   10.723   0.9424  ?   ?       ?      ? 
1 1 1   -5   22    6 o   28.779   0.6631  832.097   38.099  877.687   53.474  785.096   54.295   29.584   0.9038   27.974   0.9705 1.610016 1.326130 
1 1 1   -5   22    7 o   35.552   0.7336  1271.59   52.052  1341.38   72.791  1198.56   74.463   36.558   0.9956   34.546   1.0777 2.011814 1.467204 
1 1 1   -5   22    8 o   43.854   0.8379  1942.30   73.129  2127.72  102.318  1748.67  104.558   46.017   1.1117   41.691   1.2540 4.326832 1.675829 
1 1 1   -5   22    9 o   49.425   0.9103  2469.32   89.558  2701.80  125.384  2227.17  127.965   51.829   1.2096   47.021   1.3607 4.808121 1.820624 
1 1 1   -5   22   10 o   26.774   0.6571  722.539   35.031  778.810   48.713  662.273   50.412   27.864   0.8741   25.684   0.9814 2.179529 1.314241 
1 1 1   -5   22   11 o   28.234   0.9592  800.338   54.166   0.0000   0.0000  800.338   54.166  ?   ?    28.234   0.9592      ?      ? 
1 1 1   -5   22   12 o   26.838   0.9478  723.233   50.874   0.0000   0.0000  723.233   50.874  ?   ?    26.838   0.9478      ?      ? 
1 1 1   -5   22   13 f   3.7483   1.3927   10.900   13.927   0.0000   0.0000   10.900   13.927  ?   ?    3.7483   1.3927      ?      ? 
1 1 1   -5   22   14 o   14.163   0.5164  186.832   14.096  269.007   23.927  143.150   17.445   16.378   0.7305   11.947   0.7301 4.430471 1.032762 
1 1 1   -5   22   15 f   9.7453   0.5637   87.967   10.292  116.860   19.012   75.991   12.240   10.786   0.8814   8.7048   0.7031 2.081080 1.127441 
1 1 1   -5   22   16 o   47.090   0.7479  2199.39   67.390  2346.64  114.849  2122.08   83.224   48.231   1.1906   45.950   0.9056 2.281494 1.495880 
1 1 1   -5   22   17 o   29.033   0.5912  834.585   32.471  884.231   56.608  810.240   39.641   29.647   0.9547   28.419   0.6974 1.227648 1.182326 
1 1 1   -5   22   18 o   22.323   0.5422  493.720   20.474  512.582   42.756  488.108   23.321   22.573   0.9471   22.073   0.5283 0.5001144 1.084447 
1 1 1   -5   22   19 o   61.618   0.8602  3805.02   92.769  3894.75  183.374  3774.16  107.547   61.959   1.4798   61.278   0.8775 0.6813965 1.720426 
1 1 1   -5   22   20 f   10.954   0.6614  120.387   14.491   0.0000   0.0000  120.387   14.491  ?   ?    10.954   0.6614      ?      ? 
1 1 1   -5   22   21 o   20.920   0.5330  438.660   22.300   0.0000   0.0000  438.660   22.300  ?   ?    20.920   0.5330      ?      ? 
1 1 1   -5   22   22 o   16.304   0.5384  266.444   17.554   0.0000   0.0000  266.444   17.554  ?   ?    16.304   0.5384      ?      ? 
1 1 1   -5   22   23 o   11.783   0.5906  139.219   13.917   0.0000   0.0000  139.219   13.917  ?   ?    11.783   0.5906      ?      ? 
1 1 1   -5   22   24 o   36.779   0.6343  1357.96   46.655   0.0000   0.0000  1357.96   46.655  ?   ?    36.779   0.6343      ?      ? 
1 1 1   -5   22   25 o   18.821   0.5500  355.304   20.702   0.0000   0.0000  355.304   20.702  ?   ?    18.821   0.5500      ?      ? 
1 1 1   -5   22   26 o   5.5149   1.0570   31.780   11.234   0.0000   0.0000   31.780   11.234  ?   ?    5.5149   1.0570      ?      ? 
1 1 1   -5   22   27 o   30.587   0.5966  939.269   36.498   0.0000   0.0000  939.269   36.498  ?   ?    30.587   0.5966      ?      ? 
1 1 1   -5   22   28 o   31.713   0.6051  1009.93   38.381   0.0000   0.0000  1009.93   38.381  ?   ?    31.713   0.6051      ?      ? 
1 1 1   -5   22   29 o   5.8332   1.4682   36.222   17.116   0.0000   0.0000   36.222   17.116  ?   ?    5.8332   1.4682      ?      ? 
1 1 1   -5   22   30 o   24.250   0.7453  592.286   36.148   0.0000   0.0000  592.286   36.148  ?   ?    24.250   0.7453      ?      ? 
1 1 1   -5   22   31 o   8.0998   0.9778   69.190   14.890   65.014   24.083   71.774   18.946   7.7991   1.5977   8.4005   1.1277 -0.6014409 1.955562 
1 1 1   -5   22   32 o   24.115   0.6000  588.083   27.535  587.220   46.732  588.542   34.078   24.062   0.9711   24.169   0.7050 -0.1076450 1.200021 
1 1 1   -5   22   33 o   20.697   0.7129  431.854   29.509   0.0000   0.0000  431.854   29.509  ?   ?    20.697   0.7129      ?      ? 
1 1 1   -5   22   34 o   15.436   0.7195  240.457   22.211   0.0000   0.0000  240.457   22.211  ?   ?    15.436   0.7195      ?      ? 
1 1 1   -5   22   35 o   9.6983   0.7634   95.156   14.807   0.0000   0.0000   95.156   14.807  ?   ?    9.6983   0.7634      ?      ? 
1 1 1   -5   22   36 f   9.6604   0.7492   92.648   13.618  105.213   24.316   86.906   16.437   10.085   1.2056   9.2360   0.8899 0.8488817 1.498432 
1 1 1   -5   22   37 o   10.138   0.7328  104.207   13.910  109.896   24.672  101.556   16.842   10.292   1.1986   9.9851   0.8433 0.3065300 1.465587 
1 1 1   -5   22   38 o   13.949   0.6438  199.298   16.850  200.101   29.413  198.906   20.558   13.910   1.0573   13.988   0.7348 -0.7854843E-01 1.287571 
1 1 1   -5   22   39 o   15.948   0.5884  257.826   16.618  265.489   32.237  255.052   19.393   16.025   1.0058   15.872   0.6109 0.1534691 1.176829 
1 1 1   -5   22   40 o   12.383   0.6734  165.276   14.316  144.913   27.794  172.629   16.702   11.729   1.1848   13.038   0.6405 -1.308320 1.346874 
1 1 1   -5   22   41 o   12.310   0.6253  141.292   13.854  194.293   27.730  123.661   15.994   13.629   1.0173   10.992   0.7275 2.637298 1.250676 
1 1 1   -5   22   42 o   13.500   0.6144  186.355   14.784  197.974   28.526  182.089   17.286   13.661   1.0441   13.339   0.6480 0.3223219 1.228808 
1 1 1   -5   22   43 o   10.400   0.7281  118.670   13.015  107.270   25.279  122.782   15.182   9.8783   1.2795   10.922   0.6950 -1.043572 1.456114 
1 1 1   -5   22   44 o   8.4012   0.6922   75.021   11.586   84.625   17.064   66.807   15.782   8.9088   0.9577   7.8936   0.9997 1.015206 1.384410 
1 1 1   -5   22   45 o   11.920   0.5710  149.129   13.567  166.947   19.798  133.355   18.628   12.605   0.7853   11.235   0.8290 1.370280 1.141903 
1 1 1   -5   23    1 o   23.402   0.5231  571.528   21.508  599.190   25.360  500.632   40.598   24.465   0.5183   22.338   0.9087 2.127243 1.046135 
1 1 1   -5   23    2 o   18.973   0.4801  357.385   16.313  353.407   19.141  367.947   31.185   18.789   0.5094   19.157   0.8140 -0.3671932 0.9601889 
1 1 1   -5   23    3 f   30.324   0.5622  937.627   29.652  954.404   34.477  889.942   58.123   30.874   0.5583   29.775   0.9760 1.099258 1.124458 
1 1 1   -5   23    4 o   38.093   0.7609  1459.38   57.875  1554.54   81.880  1364.36   81.815   39.341   1.0406   36.845   1.1103 2.496174 1.521726 
1 1 1   -5   23    5 o   10.355   0.6511  107.497   13.289  133.570   19.397   84.433   18.244   11.540   0.8404   9.1699   0.9948 2.370408 1.302246 
1 1 1   -5   23    6 o   48.865   0.8942  2408.70   87.193  2569.08  122.549  2244.27  124.085   50.528   1.2127   47.201   1.3144 3.327610 1.788386 
1 1 1   -5   23    7 o   24.475   0.6314  601.966   30.864  625.340   43.104  577.375   44.213   24.966   0.8633   23.984   0.9217 0.9820480 1.262847 
1 1 1   -5   23    8 o   53.102   0.9463  2844.54  100.438  2909.00  140.743  2777.65  143.374   53.725   1.3099   52.480   1.3660 1.244839 1.892528 
1 1 1   -5   23    9 o   5.6658   0.9479   33.864   10.545   31.367   15.786   35.875   14.171   5.4736   1.4273   5.8580   1.2478 -0.3843617 1.895792 
1 1 1   -5   23   10 o   15.662   0.6107  246.556   19.106  257.793   26.807  234.957   27.237   16.027   0.8363   15.297   0.8903 0.7299681 1.221462 
1 1 1   -5   23   11 o   23.672   0.9163  562.955   43.381   0.0000   0.0000  562.955   43.381  ?   ?    23.672   0.9163      ?      ? 
1 1 1   -5   23   12 o   19.197   0.8881  370.185   34.097   0.0000   0.0000  370.185   34.097  ?   ?    19.197   0.8881      ?      ? 
1 1 1   -5   23   13 o   31.122   1.0064  974.538   62.641   0.0000   0.0000  974.538   62.641  ?   ?    31.122   1.0064      ?      ? 
1 1 1   -5   23   14 o   12.873   0.8451  166.478   21.759  166.478   21.759   0.0000   0.0000   12.873   0.8451  ?   ?       ?      ? 
1 1 1   -5   23   15 o   16.868   0.6283  286.036   21.091  286.034   28.445  286.038   31.431   16.872   0.8430   16.863   0.9319 0.8777618E-02 1.256600 
1 1 1   -5   23   16 o   24.386   0.5623  572.091   26.187  681.003   45.728  518.945   31.943   26.030   0.8784   22.743   0.7023 3.286390 1.124592 
1 1 1   -5   23   17 o   21.903   0.5187  464.639   19.711  515.568   40.285  448.610   22.601   22.646   0.8894   21.160   0.5340 1.486078 1.037452 
1 1 1   -5   23   18 o   31.257   0.5603  950.772   30.903  1047.30   61.416  918.050   35.759   32.254   0.9521   30.260   0.5909 1.993933 1.120507 
1 1 1   -5   23   19 o   11.325   0.6473  118.349   11.243  146.560   27.885  112.873   12.286   12.040   1.1580   10.610   0.5790 1.430503 1.294696 
1 1 1   -5   23   20 o   27.006   0.5425  699.842   25.680  802.194   52.032  666.883   29.526   28.224   0.9218   25.789   0.5725 2.434546 1.085079 
1 1 1   -5   23   21 o   69.533   1.0213  4914.74  134.231  4907.88  230.897  4918.24  164.972   69.314   1.6656   69.753   1.1825 -0.4385681 2.042690 
1 1 1   -5   23   22 o   26.853   0.5525  728.116   25.965  718.800   50.904  731.393   30.187   26.700   0.9533   27.006   0.5589 -0.3056583 1.105013 
1 1 1   -5   23   23 o   10.430   0.6089  105.600   11.081  117.866   22.465  101.656   12.739   10.798   1.0403   10.062   0.6330 0.7356272 1.217731 
1 1 1   -5   23   24 f   23.521   0.5594  576.226   22.746  517.781   44.288  597.166   26.510   22.642   0.9780   24.399   0.5432 -1.757347 1.118749 
1 1 1   -5   23   25 o   20.136   0.5598  425.752   19.356  373.645   37.818  444.246   22.531   19.229   0.9834   21.044   0.5353 -1.815607 1.119640 
1 1 1   -5   23   26 f   7.9645   0.7447   62.526   10.500   67.897   20.675   60.659   12.188   8.1673   1.2657   7.7617   0.7852 0.4055686 1.489470 
1 1 1   -5   23   27 o   32.844   0.6126  1083.42   40.243   0.0000   0.0000  1083.42   40.243  ?   ?    32.844   0.6126      ?      ? 
1 1 1   -5   23   28 o   11.382   0.6568  130.214   14.952   0.0000   0.0000  130.214   14.952  ?   ?    11.382   0.6568      ?      ? 
1 1 1   -5   23   29 o   21.101   0.5676  447.138   23.953   0.0000   0.0000  447.138   23.953  ?   ?    21.101   0.5676      ?      ? 
1 1 1   -5   23   30 o   33.844   0.8017  1155.47   54.266   0.0000   0.0000  1155.47   54.266  ?   ?    33.844   0.8017      ?      ? 
1 1 1   -5   23   31 o   25.087   0.7536  634.837   37.809   0.0000   0.0000  634.837   37.809  ?   ?    25.087   0.7536      ?      ? 
1 1 1   -5   23   32 f   19.506   1.1043  388.019   43.080   0.0000   0.0000  388.019   43.080  ?   ?    19.506   1.1043      ?      ? 
1 1 1   -5   23   33 o   6.7840   1.2543   48.700   16.392   0.0000   0.0000   48.700   16.392  ?   ?    6.7840   1.2543      ?      ? 
1 1 1   -5   23   34 o   9.8554   0.8585   98.590   16.922   0.0000   0.0000   98.590   16.922  ?   ?    9.8554   0.8585      ?      ? 
1 1 1   -5   23   35 o   12.739   0.7669  164.557   19.540   0.0000   0.0000  164.557   19.540  ?   ?    12.739   0.7669      ?      ? 
1 1 1   -5   23   36 o   11.492   0.8091  134.322   18.597   0.0000   0.0000  134.322   18.597  ?   ?    11.492   0.8091      ?      ? 
1 1 1   -5   23   37 o   3.1911   0.9325   2.5870   10.338 -18.3523   19.245   11.081   12.257   2.8228   1.3280   3.5594   1.3096 -0.7366409 1.865066 
1 1 1   -5   23   38 o   11.415   0.6769  136.616   13.405  129.339   26.211  139.193   15.599   11.118   1.1787   11.712   0.6660 -0.5934324 1.353823 
1 1 1   -5   23   39 o   8.3028   0.7921   70.662   11.578   75.514   22.786   68.973   13.442   8.4038   1.3557   8.2019   0.8195 0.2018709 1.584132 
1 1 1   -5   23   40 o   7.4801   0.9572   71.604   11.605   42.041   22.465   82.364   13.553   5.9961   1.7588   8.9642   0.7560 -2.968104 1.914403 
1 1 1   -5   23   41 o   5.5104   1.0580   29.534   10.694   50.361   21.936   23.042   12.248   6.4935   1.6773   4.5272   1.2901 1.966329 2.116030 
1 1 1   -5   23   42 o   17.068   0.5932  304.061   18.023  302.175   34.257  304.783   21.193   16.871   1.0153   17.265   0.6138 -0.3937035 1.186364 
1 1 1   -5   23   43 o   7.8513   0.8064   60.500   11.765   87.413   22.242   50.044   13.863   8.8717   1.2535   6.8310   1.0147 2.040789 1.612754 
1 1 1   -5   23   44 o   4.6272   0.9797   24.083   10.751   39.301   15.541   10.113   14.889   5.7563   1.3697   3.4980   1.4011 2.258295 1.959421 
1 1 1   -5   23   45 o   4.0346   1.0307   15.847   11.332   30.368   17.180   4.6624   15.078   4.9060   1.5581   3.1632   1.3498 1.742872 2.061441 
1 1 1   -5   24    1 o   29.339   0.5504  866.813   28.561  870.762   33.395  856.058   55.116   29.485   0.5663   29.194   0.9440 0.2913418 1.100796 
1 1 1   -5   24    2 o   46.746   0.7122  2219.14   57.987  2243.51   67.358  2149.39  113.967   47.306   0.7119   46.186   1.2338 1.119781 1.424461 
1 1 1   -5   24    3 o   8.1660   0.6165   65.683   9.4608   63.395   11.457   70.587   16.773   7.9516   0.7204   8.3804   1.0007 -0.4287405 1.233078 
1 1 1   -5   24    4 o   37.620   0.7583  1425.43   56.952  1522.99   80.500  1327.67   80.586   38.918   1.0342   36.322   1.1093 2.596249 1.516643 
1 1 1   -5   24    5 o   11.855   0.6114  140.948   14.488  145.899   20.892  136.361   20.108   12.055   0.8665   11.654   0.8627 0.4005108 1.222730 
1 1 1   -5   24    6 o   39.503   0.7854  1576.37   61.814  1711.73   86.658  1436.16   88.199   41.249   1.0504   37.757   1.1680 3.492615 1.570864 
1 1 1   -5   24    7 o   36.307   0.7433  1328.05   53.905  1373.71   75.262  1279.95   77.243   36.956   1.0183   35.659   1.0831 1.297062 1.486576 
1 1 1   -5   24    8 o   2.9499   0.8516   0.9194   8.6546 -11.4263   13.613   9.2945   11.212   2.4933   1.1541   3.4065   1.2526 -0.9132462 1.703208 
1 1 1   -5   24    9 o   15.157   0.6154  231.137   18.618  246.413   26.245  215.661   26.416   15.665   0.8377   14.650   0.9016 1.014868 1.230704 
1 1 1   -5   24   10 o   10.773   0.9308  116.686   20.056   0.0000   0.0000  116.686   20.056  ?   ?    10.773   0.9308      ?      ? 
1 1 1   -5   24   11 o   14.597   0.8829  214.137   25.776   0.0000   0.0000  214.137   25.776  ?   ?    14.597   0.8829      ?      ? 
1 1 1   -5   24   12 o   33.240   1.0343  1112.84   68.760   0.0000   0.0000  1112.84   68.760  ?   ?    33.240   1.0343      ?      ? 
1 1 1   -5   24   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   24   14 o   39.459   1.0840  1569.07   85.548  1569.07   85.548   0.0000   0.0000   39.459   1.0840  ?   ?       ?      ? 
1 1 1   -5   24   15 o   25.422   0.8905  649.833   45.278  649.833   45.278   0.0000   0.0000   25.422   0.8905  ?   ?       ?      ? 
1 1 1   -5   24   16 o   4.2452   0.8770   20.350   6.1994   0.5860   21.408   22.160   6.4770   3.7916   1.6129   4.6989   0.6892 -0.9072523 1.754021 
1 1 1   -5   24   17 o   23.609   0.5190  524.779   21.582  635.002   43.876  489.597   24.789   25.120   0.8733   22.098   0.5609 3.021683 1.037942 
1 1 1   -5   24   18 o   10.281   0.6529  101.907   10.300  113.642   24.931   99.492   11.311   10.600   1.1760   9.9613   0.5677 0.6387072 1.305863 
1 1 1   -5   24   19 o   27.290   0.5432  723.554   26.101  800.396   52.110  697.820   30.156   28.198   0.9240   26.383   0.5715 1.815191 1.086453 
1 1 1   -5   24   20 o   37.309   0.6133  1357.97   40.441  1494.42   80.133  1311.34   46.844   38.472   1.0414   36.145   0.6480 2.327518 1.226583 
1 1 1   -5   24   21 o   23.742   0.5431  553.057   22.236  594.874   45.506  539.941   25.486   24.283   0.9370   23.201   0.5492 1.081478 1.086101 
1 1 1   -5   24   22 o   28.162   0.5744  800.491   27.817  794.499   56.052  802.450   32.042   28.043   0.9994   28.281   0.5665 -0.2378082 1.148775 
1 1 1   -5   24   23 o   30.607   0.5723  929.356   30.896  973.505   60.714  913.929   35.890   31.041   0.9780   30.174   0.5947 0.8675079 1.144592 
1 1 1   -5   24   24 o   17.109   0.5415  296.986   16.036  289.796   31.864  299.424   18.557   16.941   0.9404   17.276   0.5371 -0.3355083 1.082993 
1 1 1   -5   24   25 o   18.264   0.5283  327.920   16.978  352.170   33.687  319.663   19.657   18.680   0.9017   17.848   0.5507 0.8317585 1.056519 
1 1 1   -5   24   26 o   21.907   0.5711  507.818   21.346  436.439   41.838  532.937   24.819   20.769   1.0072   23.046   0.5385 -2.277935 1.142138 
1 1 1   -5   24   27 o   11.122   0.6340  122.070   12.047  130.531   24.945  119.496   13.758   11.339   1.0999   10.904   0.6309 0.4351110 1.268010 
1 1 1   -5   24   28 o   6.9121   0.9440   53.579   10.530   43.015   22.175   56.654   11.965   6.3290   1.7110   7.4953   0.7981 -1.166330 1.887976 
1 1 1   -5   24   29 o   27.885   0.5887  800.088   28.491  754.920   55.849  815.977   33.125   27.274   1.0239   28.497   0.5812 -1.223301 1.177312 
1 1 1   -5   24   30 o   24.747   0.6183  621.256   29.482  613.799   48.541  625.615   37.111   24.589   0.9871   24.905   0.7451 -0.3158455 1.236686 
1 1 1   -5   24   31 o   17.211   0.6300  298.485   20.905  306.328   34.684  294.010   26.198   17.359   0.9990   17.063   0.7677 0.2955151 1.259908 
1 1 1   -5   24   32 o   17.188   0.7668  298.594   26.360   0.0000   0.0000  298.594   26.360  ?   ?    17.188   0.7668      ?      ? 
1 1 1   -5   24   33 o   17.408   0.7133  306.276   24.835   0.0000   0.0000  306.276   24.835  ?   ?    17.408   0.7133      ?      ? 
1 1 1   -5   24   34 o   7.9803   1.0310   65.320   16.455   0.0000   0.0000   65.320   16.455  ?   ?    7.9803   1.0310      ?      ? 
1 1 1   -5   24   35 o   16.409   0.9082  275.138   29.805   0.0000   0.0000  275.138   29.805  ?   ?    16.409   0.9082      ?      ? 
1 1 1   -5   24   36 o   14.984   0.7076  227.979   21.204   0.0000   0.0000  227.979   21.204  ?   ?    14.984   0.7076      ?      ? 
1 1 1   -5   24   37 o   18.057   0.7171  331.679   25.900   0.0000   0.0000  331.679   25.900  ?   ?    18.057   0.7171      ?      ? 
1 1 1   -5   24   38 o   9.4573   0.7858   91.524   14.863   0.0000   0.0000   91.524   14.863  ?   ?    9.4573   0.7858      ?      ? 
1 1 1   -5   24   39 o   4.5608   1.2890   22.974   12.279   0.0000   0.0000   22.974   12.279  ?   ?    4.5608   1.2890      ?      ? 
1 1 1   -5   24   40 o   15.161   0.6372  234.949   19.321   0.0000   0.0000  234.949   19.321  ?   ?    15.161   0.6372      ?      ? 
1 1 1   -5   24   41 o   4.8855   1.2822   27.126   12.686   0.0000   0.0000   27.126   12.686  ?   ?    4.8855   1.2822      ?      ? 
1 1 1   -5   24   42 o   5.3579   1.2254   32.719   12.845   0.0000   0.0000   32.719   12.845  ?   ?    5.3579   1.2254      ?      ? 
1 1 1   -5   24   43 o   3.3002   1.3282   8.3115   13.450   0.0000   0.0000   8.3115   13.450  ?   ?    3.3002   1.3282      ?      ? 
1 1 1   -5   24   44 o   9.9182   0.9024  105.712   17.901   0.0000   0.0000  105.712   17.901  ?   ?    9.9182   0.9024      ?      ? 
1 1 1   -5   25    1 o   23.133   0.5287  536.038   24.463  536.038   24.463   0.0000   0.0000   23.133   0.5287  ?   ?       ?      ? 
1 1 1   -5   25    2 o   29.205   0.5540  854.532   32.360  854.532   32.360   0.0000   0.0000   29.205   0.5540  ?   ?       ?      ? 
1 1 1   -5   25    3 o   24.736   0.6532  613.498   32.318  613.498   32.318   0.0000   0.0000   24.736   0.6532  ?   ?       ?      ? 
1 1 1   -5   25    4 o   29.532   0.9527  877.135   56.271  877.135   56.271   0.0000   0.0000   29.532   0.9527  ?   ?       ?      ? 
1 1 1   -5   25    5 o   15.203   0.8554  232.218   26.009  232.218   26.009   0.0000   0.0000   15.203   0.8554  ?   ?       ?      ? 
1 1 1   -5   25    6 o   16.838   0.6094  284.642   20.513  276.340   28.481  293.591   29.570   16.584   0.8587   17.093   0.8650 -0.5092010 1.218853 
1 1 1   -5   25    7 o   18.614   0.6160  348.964   22.856  358.325   31.324  338.305   33.425   18.886   0.8293   18.342   0.9111 0.5438728 1.232018 
1 1 1   -5   25    8 o   17.863   0.6147  319.568   21.920  300.118   29.962  341.965   32.152   17.280   0.8670   18.445   0.8715 -1.164932 1.229311 
1 1 1   -5   25    9 o   10.644   0.6896  114.479   14.586  118.938   19.791  109.177   21.581   10.876   0.9099   10.411   1.0364 0.4643602 1.379116 
1 1 1   -5   25   10 o   20.773   0.8926  433.772   37.082   0.0000   0.0000  433.772   37.082  ?   ?    20.773   0.8926      ?      ? 
1 1 1   -5   25   11 o   47.506   1.2637  2280.76  120.063   0.0000   0.0000  2280.76  120.063  ?   ?    47.506   1.2637      ?      ? 
1 1 1   -5   25   12 o   37.842   1.1054  1444.22   83.660   0.0000   0.0000  1444.22   83.660  ?   ?    37.842   1.1054      ?      ? 
1 1 1   -5   25   13 o   10.789   0.9652  117.227   20.827  117.227   20.827   0.0000   0.0000   10.789   0.9652  ?   ?       ?      ? 
1 1 1   -5   25   14 o   28.267   0.9193  804.513   51.969  804.513   51.969   0.0000   0.0000   28.267   0.9193  ?   ?       ?      ? 
1 1 1   -5   25   15 o   20.327   0.9267  416.196   37.675  416.196   37.675   0.0000   0.0000   20.327   0.9267  ?   ?       ?      ? 
1 1 1   -5   25   16 o   35.368   0.7684  1269.02   54.055  1389.84   75.393  1141.20   77.542   37.130   1.0153   33.605   1.1537 3.524315 1.536820 
1 1 1   -5   25   17 o   7.0528   0.9100   49.554   9.5072   54.233   23.258   48.615   10.417   7.1485   1.6588   6.9571   0.7487 0.1914086 1.819945 
1 1 1   -5   25   18 o   29.572   0.5537  837.160   29.209  973.762   57.717  790.130   33.866   31.083   0.9285   28.062   0.6034 3.020098 1.107304 
1 1 1   -5   25   19 o   26.769   0.5311  663.248   25.365  850.370   51.043  601.885   29.230   29.048   0.8786   24.489   0.5968 4.558855 1.062117 
1 1 1   -5   25   20 o   22.688   0.5456  510.858   21.277  531.717   43.421  504.268   24.408   22.954   0.9459   22.422   0.5443 0.5318832 1.091277 
1 1 1   -5   25   21 o   30.517   0.5747  911.053   30.670  993.674   61.647  883.877   35.356   31.360   0.9829   29.674   0.5957 1.686710 1.149343 
1 1 1   -5   25   22 o   22.152   0.5617  484.294   20.942  512.500   44.220  476.139   23.778   22.519   0.9818   21.785   0.5457 0.7344036 1.123311 
1 1 1   -5   25   23 o   7.2539   1.0004   61.343   9.5596   45.555   26.206   63.767   10.267   6.5410   1.8942   7.9668   0.6444 -1.425848 2.000819 
1 1 1   -5   25   24 o   16.270   0.5678  266.891   15.517  266.268   32.388  267.077   17.678   16.225   0.9981   16.315   0.5418 -0.9030342E-01 1.135666 
1 1 1   -5   25   25 o   13.867   0.5580  189.132   13.397  203.013   27.235  184.702   15.387   14.170   0.9611   13.564   0.5672 0.6053352 1.115942 
1 1 1   -5   25   26 o   7.7064   0.7459   53.233   9.9431   74.972   21.349   47.211   11.236   8.5720   1.2453   6.8409   0.8212 1.731099 1.491717 
1 1 1   -5   25   27 o   27.737   0.5777  783.760   27.996  760.657   54.745  791.941   32.578   27.396   0.9991   28.078   0.5801 -0.6813965 1.155348 
1 1 1   -5   25   28 o   7.6499   0.9537   77.054   10.877   37.223   23.003   88.523   12.344   5.9215   1.7903   9.3783   0.6581 -3.456763 1.907441 
1 1 1   -5   25   29 o   10.755   0.6460  107.240   12.204  138.674   25.213   97.621   13.947   11.669   1.0804   9.8413   0.7086 1.827394 1.292019 
1 1 1   -5   25   30 o   15.355   0.5894  237.638   15.671  240.495   31.377  236.689   18.088   15.371   1.0206   15.339   0.5896 0.3215408E-01 1.178707 
1 1 1   -5   25   31 o   27.188   0.6252  743.279   32.863  776.267   54.375  724.295   41.249   27.612   0.9846   26.764   0.7706 0.8476791 1.250329 
1 1 1   -5   25   32 o   8.4189   1.0249   72.519   17.257   0.0000   0.0000   72.519   17.257  ?   ?    8.4189   1.0249      ?      ? 
1 1 1   -5   25   33 o   18.976   1.1256  371.350   42.721   0.0000   0.0000  371.350   42.721  ?   ?    18.976   1.1256      ?      ? 
1 1 1   -5   25   34 o   6.9216   1.4767   52.412   19.820   0.0000   0.0000   52.412   19.820  ?   ?    6.9216   1.4767      ?      ? 
1 1 1   -5   25   35 o   8.5001   0.9272   77.650   14.765   74.522   24.065   79.538   18.698   8.2363   1.5168   8.7640   1.0668 -0.5277243 1.854383 
1 1 1   -5   25   36 o   4.5971   1.1058   16.897   10.743   35.135   22.477   11.497   12.230   5.6130   1.7821   3.5811   1.3095 2.031848 2.211524 
1 1 1   -5   25   37 o   4.2846   1.0245   19.249   9.5016   12.819   21.080   20.889   10.644   4.1899   1.6710   4.3793   1.1860 -0.1893311 2.049093 
1 1 1   -5   25   38 o   7.5951   0.9851   69.856   11.789   52.168   24.637   75.109   13.426   6.6388   1.8071   8.5514   0.7850 -1.912581 1.970201 
1 1 1   -5   25   39 o   8.4896   0.8644   79.810   12.077   76.199   24.094   81.022   13.957   8.1274   1.5386   8.8519   0.7884 -0.7245026 1.728849 
1 1 1   -5   25   40 o   6.1901   0.9567   54.111   11.231   18.111   22.384   66.223   12.983   4.3978   1.7319   7.9825   0.8132 -3.584705 1.913357 
1 1 1   -5   25   41 o   5.5676   1.0767   30.997   10.875   52.974   22.830   24.547   12.368   6.5181   1.7245   4.6171   1.2897 1.901010 2.153477 
1 1 1   -5   25   42 o   8.3434   0.9426   84.805   12.284   69.863   25.151   89.485   14.077   7.4341   1.7250   9.2527   0.7607 -1.818558 1.885247 
1 1 1   -5   25   43 o   3.6701   1.3838   14.040   13.848   0.0000   0.0000   14.040   13.848  ?   ?    3.6701   1.3838      ?      ? 
1 1 1   -5   26    1 o   13.809   0.4908  192.037   11.874  192.847   13.809  189.740   23.257   13.876   0.4976   13.742   0.8462 0.1333666 0.9816502 
1 1 1   -5   26    2 o   23.051   0.4920  514.200   20.000  494.395   23.112  573.239   39.905   22.215   0.5202   23.888   0.8353 -1.672447 0.9839961 
1 1 1   -5   26    3 o   4.3645   1.4083   18.770   13.993   18.770   13.993   0.0000   0.0000   4.3645   1.4083  ?   ?       ?      ? 
1 1 1   -5   26    4 o   38.550   1.0876  1497.62   83.855  1497.62   83.855   0.0000   0.0000   38.550   1.0876  ?   ?       ?      ? 
1 1 1   -5   26    5 o   41.704   1.1357  1754.05   94.724  1754.05   94.724   0.0000   0.0000   41.704   1.1357  ?   ?       ?      ? 
1 1 1   -5   26    6 o   23.243   0.8770  543.011   40.766  543.011   40.766   0.0000   0.0000   23.243   0.8770  ?   ?       ?      ? 
1 1 1   -5   26    7 o   21.316   0.8553  456.677   36.462  456.677   36.462   0.0000   0.0000   21.316   0.8553  ?   ?       ?      ? 
1 1 1   -5   26    8 o   27.917   0.9183  784.104   51.271  784.104   51.271   0.0000   0.0000   27.917   0.9183  ?   ?       ?      ? 
1 1 1   -5   26    9 o   19.406   0.8608  378.716   33.408  378.716   33.408   0.0000   0.0000   19.406   0.8608  ?   ?       ?      ? 
1 1 1   -5   26   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   26   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   26   12 o   15.678   0.9579  247.700   30.037   0.0000   0.0000  247.700   30.037  ?   ?    15.678   0.9579      ?      ? 
1 1 1   -5   26   13 o   17.545   0.8620  309.650   30.250  309.650   30.250   0.0000   0.0000   17.545   0.8620  ?   ?       ?      ? 
1 1 1   -5   26   14 o   23.540   0.8796  557.452   41.410  557.452   41.410   0.0000   0.0000   23.540   0.8796  ?   ?       ?      ? 
1 1 1   -5   26   15 o   20.521   0.9385  424.329   38.519  424.329   38.519   0.0000   0.0000   20.521   0.9385  ?   ?       ?      ? 
1 1 1   -5   26   16 o   14.894   0.6946  222.936   20.615  251.755   30.184  197.736   28.224   15.796   0.9554   13.992   1.0086 1.803979 1.389247 
1 1 1   -5   26   17 o   20.221   0.6782  413.289   27.310  461.203   38.922  366.820   38.331   21.386   0.9100   19.055   1.0058 2.330954 1.356335 
1 1 1   -5   26   18 o   28.162   0.5886  764.457   31.829  921.155   54.942  685.299   39.050   30.221   0.9090   26.103   0.7480 4.118673 1.177194 
1 1 1   -5   26   19 o   25.482   0.5484  633.824   24.430  694.416   49.192  613.987   28.147   26.228   0.9378   24.736   0.5690 1.491980 1.096897 
1 1 1   -5   26   20 o   15.506   0.5996  252.193   14.836  225.906   32.284  259.231   16.705   14.934   1.0809   16.077   0.5195 -1.142362 1.199245 
1 1 1   -5   26   21 o   16.959   0.5590  277.250   15.901  312.706   34.251  267.508   17.953   17.590   0.9736   16.328   0.5498 1.262102 1.118071 
1 1 1   -5   26   22 o   10.254   0.7323  103.111   11.247  111.562   27.829  101.461   12.296   10.456   1.3307   10.051   0.6117 0.4049425 1.464589 
1 1 1   -5   26   23 o   10.281   0.9319  131.266   11.891   81.735   30.061  140.454   12.946   8.7321   1.7816   11.830   0.5472 -3.098194 1.863740 
1 1 1   -5   26   24 o   36.795   0.6235  1326.21   40.249  1454.17   80.568  1283.66   46.462   37.859   1.0641   35.731   0.6502 2.127544 1.246977 
1 1 1   -5   26   25 o   8.0417   0.8996   65.233   10.362   70.094   25.866   64.304   11.310   8.0909   1.6543   7.9924   0.7075 0.9848881E-01 1.799240 
1 1 1   -5   26   26 o   26.816   0.5720  736.334   26.716  704.089   52.288  747.726   31.080   26.351   0.9922   27.282   0.5696 -0.9309769 1.144046 
1 1 1   -5   26   27 o   22.753   0.5523  521.813   22.021  524.230   43.241  520.966   25.588   22.737   0.9509   22.769   0.5619 -0.3209305E-01 1.104515 
1 1 1   -5   26   28 o   16.002   0.5653  254.585   15.747  267.224   31.569  250.399   18.169   16.222   0.9730   15.781   0.5756 0.4406214 1.130570 
1 1 1   -5   26   29 o   14.432   0.6195  222.888   14.959  189.203   30.001  234.035   17.258   13.609   1.1022   15.255   0.5657 -1.646027 1.238916 
1 1 1   -5   26   30 o   13.612   0.6031  181.807   14.312  200.624   28.946  175.718   16.465   14.018   1.0325   13.205   0.6234 0.8123608 1.206112 
1 1 1   -5   26   31 o   18.384   0.7576  342.444   27.857   0.0000   0.0000  342.444   27.857  ?   ?    18.384   0.7576      ?      ? 
1 1 1   -5   26   32 o   3.1328   1.3336   1.0780   14.654   0.0000   0.0000   1.0780   14.654  ?   ?    3.1328   1.3336      ?      ? 
1 1 1   -5   26   33 o   8.1516   1.1097   68.753   18.092   0.0000   0.0000   68.753   18.092  ?   ?    8.1516   1.1097      ?      ? 
1 1 1   -5   26   34 o   15.437   0.6991  245.711   21.500  245.595   31.821  245.808   29.162   15.413   1.0323   15.462   0.9431 -0.4860401E-01 1.398215 
1 1 1   -5   26   35 o   7.3454   1.0359   57.528   14.875   78.588   22.693   41.660   19.698   8.6105   1.3177   6.0802   1.5986 2.530254 2.071735 
1 1 1   -5   26   36 o   16.078   0.6776  266.124   21.646  281.617   32.866  254.256   28.766   16.465   0.9980   15.691   0.9166 0.7743950 1.355112 
1 1 1   -5   26   37 o   9.7816   0.8138   98.847   15.363  111.198   25.866   92.115   19.096   10.182   1.2702   9.3814   1.0178 0.8003263 1.627649 
1 1 1   -5   26   38 o   4.6279   1.1458   23.493   13.539   14.149   20.774   30.393   17.851   4.1438   1.6567   5.1119   1.5832 -0.9681759 2.291549 
1 1 1   -5   26   39 o   13.638   0.7061  195.635   19.029  206.410   29.549  188.001   24.873   13.905   1.0625   13.370   0.9302 0.5354948 1.412143 
1 1 1   -5   26   40 o   8.5662   0.8806   85.507   12.105   74.258   24.176   89.270   13.984   7.8654   1.5915   9.2670   0.7545 -1.401522 1.761257 
1 1 1   -5   26   41 o   10.212   0.7038  106.175   12.844  126.996   25.259   98.913   14.917   10.701   1.1802   9.7240   0.7670 0.9766512 1.407583 
1 1 1   -5   26   42 o   4.2041   1.0682   13.807   11.166   38.892   20.947   3.8485   13.198   5.4279   1.7201   2.9803   1.2671 2.447520 2.136415 
1 1 1   -5   27    1 o   18.924   0.4842  351.759   16.130  343.561   18.684  375.751   31.962   18.517   0.5045   19.331   0.8267 -0.8148441 0.9684839 
1 1 1   -5   27    2 o   10.072   0.4824   89.028   8.3892   78.318   9.4606  128.442   18.148   8.8396   0.5351   11.304   0.8027 -2.464348 0.9647605 
1 1 1   -5   27    3 f   38.161   0.7733  1470.42   59.019  1464.58   83.391  1476.28   83.540   38.084   1.0948   38.237   1.0924 -0.1526985 1.546589 
1 1 1   -5   27    4 o   36.711   0.7563  1360.42   55.528  1362.12   78.155  1358.69   78.908   36.736   1.0637   36.686   1.0755 0.5002594E-01 1.512663 
1 1 1   -5   27    5 o   16.976   0.6164  289.637   20.914  279.241   28.926  301.025   30.273   16.658   0.8682   17.295   0.8752 -0.6366978 1.232813 
1 1 1   -5   27    6 o   9.9755   0.7076  101.457   13.957  112.006   19.081   89.318   20.468   10.547   0.9046   9.4040   1.0883 1.142969 1.415115 
1 1 1   -5   27    7 o   39.141   0.7811  1546.60   61.124  1506.10   85.030  1589.90   87.928   38.613   1.1011   39.670   1.1083 -1.057140 1.562235 
1 1 1   -5   27    8 o   26.284   0.9044  695.445   47.543  695.445   47.543   0.0000   0.0000   26.284   0.9044  ?   ?       ?      ? 
1 1 1   -5   27    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   27   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   27   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   27   12 o   21.631   0.8747  471.144   37.839  471.144   37.839   0.0000   0.0000   21.631   0.8747  ?   ?       ?      ? 
1 1 1   -5   27   13 o   25.109   0.8980  635.476   45.095  635.476   45.095   0.0000   0.0000   25.109   0.8980  ?   ?       ?      ? 
1 1 1   -5   27   14 o   29.324   0.9729  868.109   57.060  868.109   57.060   0.0000   0.0000   29.324   0.9729  ?   ?       ?      ? 
1 1 1   -5   27   15 o   12.655   1.0519  161.966   26.623  161.966   26.623   0.0000   0.0000   12.655   1.0519  ?   ?       ?      ? 
1 1 1   -5   27   16 o   26.450   0.9558  706.409   50.561  706.409   50.561   0.0000   0.0000   26.450   0.9558  ?   ?       ?      ? 
1 1 1   -5   27   17 o   19.746   0.9513  393.745   37.569  393.745   37.569   0.0000   0.0000   19.746   0.9513  ?   ?       ?      ? 
1 1 1   -5   27   18 o   19.884   0.9647  399.444   38.365  399.444   38.365   0.0000   0.0000   19.884   0.9647  ?   ?       ?      ? 
1 1 1   -5   27   19 f   28.725   0.9970  834.384   57.275  834.384   57.275   0.0000   0.0000   28.725   0.9970  ?   ?       ?      ? 
1 1 1   -5   27   20 f   8.0348   0.8566   65.121   9.8202   69.091   24.532   64.364   10.716   8.0677   1.5769   8.0020   0.6696 0.6564617E-01 1.713175 
1 1 1   -5   27   21 o   14.833   0.5801  209.536   14.182  243.893   31.521  200.816   15.880   15.522   1.0154   14.144   0.5613 1.377635 1.160193 
1 1 1   -5   27   22 o   18.087   0.5710  315.486   17.071  355.878   37.518  304.941   19.170   18.745   1.0008   17.429   0.5499 1.316006 1.141916 
1 1 1   -5   27   23 o   15.615   0.5907  235.334   15.071  265.115   33.639  227.855   16.857   16.167   1.0404   15.064   0.5595 1.103029 1.181310 
1 1 1   -5   27   24 o   29.327   0.5770  847.409   29.490  910.383   59.358  826.770   33.981   29.969   0.9903   28.684   0.5923 1.285509 1.153933 
1 1 1   -5   27   25 o   16.411   0.6108  268.070   16.175  279.846   36.047  265.101   18.099   16.579   1.0871   16.243   0.5571 0.3357353 1.221574 
1 1 1   -5   27   26 o   5.7536   1.0515   38.358   9.8632   22.389   26.869   40.845   10.603   5.1513   1.9304   6.3558   0.8342 -1.204478 2.102951 
1 1 1   -5   27   27 o   11.072   0.6811  123.188   12.292  126.933   26.910  122.200   13.818   11.127   1.2092   11.017   0.6271 0.1101484 1.362137 
1 1 1   -5   27   28 f   18.143   0.5679  338.384   17.731  322.562   35.281  343.730   20.509   17.798   0.9911   18.487   0.5547 -0.6889820 1.135804 
1 1 1   -5   27   29 o   13.955   0.5747  184.770   14.133  225.061   28.723  171.898   16.235   14.854   0.9669   13.057   0.6217 1.796872 1.149482 
1 1 1   -5   27   30 o   12.427   0.6568  164.375   13.588  145.117   27.707  170.475   15.592   11.853   1.1688   13.000   0.5997 -1.147421 1.313644 
1 1 1   -5   27   31 o   1.9916   0.9355  -9.6310   9.4887   0.0000   0.0000  -9.6310   9.4887  ?   ?    1.9916   0.9355      ?      ? 
1 1 1   -5   27   32 o   21.051   0.7453  450.484   31.377   0.0000   0.0000  450.484   31.377  ?   ?    21.051   0.7453      ?      ? 
1 1 1   -5   27   33 o   15.131   0.7974  233.652   24.132   0.0000   0.0000  233.652   24.132  ?   ?    15.131   0.7974      ?      ? 
1 1 1   -5   27   34 o   11.052   1.2054  128.469   26.645  128.469   26.645   0.0000   0.0000   11.052   1.2054  ?   ?       ?      ? 
1 1 1   -5   27   35 o   9.1316   0.8625   88.149   15.638   90.198   23.660   86.560   20.839   9.1967   1.2863   9.0665   1.1492 0.1301937 1.724904 
1 1 1   -5   27   36 o   3.6199   1.0248   9.1328   11.281   0.4009   19.543   13.496   13.815   3.4554   1.5058   3.7843   1.3906 -0.3288670 2.049675 
1 1 1   -5   27   37 o   6.4485   0.9939   49.352   10.759   41.950   22.897   51.449   12.188   5.8719   1.7886   7.0250   0.8675 -1.153150 1.987886 
1 1 1   -5   27   38 o   5.0850   1.0424   30.579   10.280   25.724   22.084   31.922   11.615   4.8039   1.7592   5.3662   1.1185 -0.5623651 2.084706 
1 1 1   -5   27   39 o   8.8919   0.7669   79.475   11.558   98.097   24.739   74.275   13.072   9.3425   1.3240   8.4413   0.7743 0.9011440 1.533810 
1 1 1   -5   27   40 o   2.3107   0.7897 -11.8317   8.2371 -14.1638   18.926 -11.2868   9.1490   2.7875   1.3130   1.8339   0.8777 0.9536092 1.579406 
1 1 1   -5   27   41 o   7.1194   0.8086   59.566   10.621   46.158   16.498   69.057   13.880   6.1981   1.3675   8.0406   0.8631 -1.842493 1.617149 
1 1 1   -5   28    1 o   11.127   0.4918  118.360   9.4083  113.112   10.718  135.985   19.642   10.625   0.5044   11.629   0.8445 -1.004082 0.9836658 
1 1 1   -5   28    2 o   22.848   0.4928  501.861   19.735  479.676   22.704  570.434   39.917   21.878   0.5189   23.818   0.8379 -1.939957 0.9855756 
1 1 1   -5   28    3 o   43.687   0.8409  1929.94   73.460  1893.68  103.824  1966.29  103.952   43.271   1.1997   44.102   1.1785 -0.8304520 1.681728 
1 1 1   -5   28    4 o   19.952   0.6254  400.579   24.952  400.865   35.045  400.285   35.536   19.960   0.8779   19.944   0.8909 0.1628304E-01 1.250739 
1 1 1   -5   28    5 o   19.670   0.6255  389.258   24.592  385.409   34.101  393.428   35.497   19.571   0.8712   19.769   0.8978 -0.1987591 1.251014 
1 1 1   -5   28    6 o   12.443   0.6550  155.605   16.270  142.714   22.458  169.844   23.603   11.900   0.9436   12.986   0.9088 -1.085539 1.310066 
1 1 1   -5   28    7 o   7.5147   0.8442   57.723   12.248   46.436   16.685   70.914   18.037   6.6527   1.3006   8.3767   1.0766 -1.723937 1.688421 
1 1 1   -5   28    8 o   22.780   0.6371  521.574   28.976  499.732   39.570  546.827   42.547   22.270   0.8884   23.290   0.9134 -1.020712 1.274206 
1 1 1   -5   28    9 o   14.520   0.9467  212.727   27.491   0.0000   0.0000  212.727   27.491  ?   ?    14.520   0.9467      ?      ? 
1 1 1   -5   28   10 o   8.3350   1.2119   70.503   20.202   0.0000   0.0000   70.503   20.202  ?   ?    8.3350   1.2119      ?      ? 
1 1 1   -5   28   11 o   6.4956   1.5107   44.846   19.255   0.0000   0.0000   44.846   19.255  ?   ?    6.4956   1.5107      ?      ? 
1 1 1   -5   28   12 o   36.115   1.0434  1319.09   75.365  1319.09   75.365   0.0000   0.0000   36.115   1.0434  ?   ?       ?      ? 
1 1 1   -5   28   13 o   37.547   1.0660  1426.94   80.052  1426.94   80.052   0.0000   0.0000   37.547   1.0660  ?   ?       ?      ? 
1 1 1   -5   28   14 o   23.554   0.9332  560.056   43.959  560.056   43.959   0.0000   0.0000   23.554   0.9332  ?   ?       ?      ? 
1 1 1   -5   28   15 f   22.763   0.9272  523.062   42.209  523.062   42.209   0.0000   0.0000   22.763   0.9272  ?   ?       ?      ? 
1 1 1   -5   28   16 o   11.494   1.1251  133.999   25.864  133.999   25.864   0.0000   0.0000   11.494   1.1251  ?   ?       ?      ? 
1 1 1   -5   28   17 o   15.094   1.0161  230.529   30.676  230.529   30.676   0.0000   0.0000   15.094   1.0161  ?   ?       ?      ? 
1 1 1   -5   28   18 o   8.0582   1.5792   68.955   24.541   68.955   24.541   0.0000   0.0000   8.0582   1.5792  ?   ?       ?      ? 
1 1 1   -5   28   19 o   11.836   1.1539  142.343   27.315  142.343   27.315   0.0000   0.0000   11.836   1.1539  ?   ?       ?      ? 
1 1 1   -5   28   20 o   22.781   0.9815  525.463   44.721  525.463   44.721   0.0000   0.0000   22.781   0.9815  ?   ?       ?      ? 
1 1 1   -5   28   21 o   3.2830   0.9804   2.9336   6.2630   9.0105   22.955   2.4448   6.5100   4.2696   1.7293   2.2963   0.9241 1.973317 1.960700 
1 1 1   -5   28   22 o   3.1767   0.9446   5.6302   6.3948 -11.9866   24.870   6.8774   6.6173   3.5874   1.6219   2.7660   0.9688 0.8213828 1.889220 
1 1 1   -5   28   23 o   9.0613   0.7856   67.060   11.092  113.084   28.503   58.847   12.041   10.487   1.3589   7.6351   0.7885 2.852334 1.571131 
1 1 1   -5   28   24 o   9.8851   0.7813   87.150   12.045  120.826   29.855   80.604   13.163   10.830   1.3783   8.9397   0.7362 1.890774 1.562612 
1 1 1   -5   28   25 o   27.983   0.5717  749.668   27.818  878.343   57.270  709.935   31.824   29.402   0.9739   26.564   0.5990 2.838152 1.143356 
1 1 1   -5   28   26 o   10.184   0.7294   83.171   11.557  146.025   29.941   72.168   12.527   11.915   1.2565   8.4532   0.7410 3.461468 1.458700 
1 1 1   -5   28   27 o   14.177   0.6914  211.188   15.029  194.836   34.612  214.988   16.684   13.740   1.2595   14.614   0.5708 -0.8745241 1.382854 
1 1 1   -5   28   28 o   13.219   0.7123  192.302   14.443  157.511   32.118  201.121   16.171   12.309   1.3046   14.128   0.5723 -1.818620 1.424613 
1 1 1   -5   28   29 o   16.390   0.5631  260.481   16.174  299.249   32.743  247.969   18.602   17.103   0.9572   15.678   0.5932 1.424964 1.126161 
1 1 1   -5   28   30 o   5.1377   1.1099   28.265   11.071   0.0000   0.0000   28.265   11.071  ?   ?    5.1377   1.1099      ?      ? 
1 1 1   -5   28   31 o   10.399   0.6647  109.631   13.825   0.0000   0.0000  109.631   13.825  ?   ?    10.399   0.6647      ?      ? 
1 1 1   -5   28   32 o   8.4157   0.7483   72.148   12.594   0.0000   0.0000   72.148   12.594  ?   ?    8.4157   0.7483      ?      ? 
1 1 1   -5   28   33 o   19.083   0.7188  378.515   27.383  386.016   37.829  370.260   39.688   19.307   0.9797   18.859   1.0522 0.4477520 1.437665 
1 1 1   -5   28   34 o   6.6696   1.1404   50.376   15.259   65.960   22.527   37.163   20.743   7.6531   1.5253   5.6862   1.6958 1.966884 2.280857 
1 1 1   -5   28   35 o   5.5899   1.1456   34.189   13.633   49.997   21.712   23.899   17.517   6.5181   1.6608   4.6617   1.5784 1.856386 2.291194 
1 1 1   -5   28   36 o   5.5909   1.0999   35.305   12.042   41.198   21.751   32.700   14.460   5.8346   1.7357   5.3473   1.3515 0.4873590 2.199804 
1 1 1   -5   28   37 o   3.9631   1.0544   7.6466   11.380   32.107   20.762  -2.8588   13.606   5.1834   1.7180   2.7428   1.2230 2.440632 2.108817 
1 1 1   -5   28   38 o   3.4559   1.0068   4.0631   9.4813   20.093   20.647  -0.2204   10.673   4.3623   1.6788   2.5495   1.1119 1.812787 2.013593 
1 1 1   -5   28   39 o   5.7487   0.9241   47.663   10.703   14.018   21.337   58.976   12.373   4.0217   1.6526   7.4757   0.8275 -3.453942 1.848212 
1 1 1   -5   28   40 o   2.7207   0.8486  -0.4745   8.8900   1.9308   13.813  -2.1753   11.615   2.9261   1.2706   2.5153   1.1251 0.4108462 1.697150 
1 1 1   -5   29    1 o   11.935   0.4980  140.275   10.099  137.765   11.509  148.680   21.057   11.723   0.4909   12.147   0.8667 -0.4242573 0.9960938 
1 1 1   -5   29    2 o   42.645   0.6544  1785.07   48.906  1734.22   56.463  1937.84   97.859   41.547   0.6795   43.744   1.1185 -2.197437 1.308769 
1 1 1   -5   29    3 o   19.819   0.6290  395.973   24.934  397.963   35.264  393.984   35.260   19.870   0.8874   19.769   0.8918 0.1003628 1.258058 
1 1 1   -5   29    4 o   25.091   0.6567  635.008   32.950  627.891   46.191  642.381   47.015   24.949   0.9257   25.234   0.9316 -0.2848454 1.313322 
1 1 1   -5   29    5 o   9.2497   0.7306   86.780   13.463   90.844   18.541   82.246   19.582   9.4848   0.9774   9.0146   1.0861 0.4702415 1.461151 
1 1 1   -5   29    6 o   19.110   0.6294  367.987   24.034  363.339   33.190  373.111   34.849   18.986   0.8740   19.235   0.9059 -0.2480145 1.258805 
1 1 1   -5   29    7 o   9.2842   0.7333   87.077   13.576   85.992   18.458   88.357   20.039   9.2248   1.0005   9.3436   1.0723 -0.1187668 1.466560 
1 1 1   -5   29    8 o   33.809   1.0612  1156.75   71.757   0.0000   0.0000  1156.75   71.757  ?   ?    33.809   1.0612      ?      ? 
1 1 1   -5   29    9 o   19.352   0.9426  378.111   36.481   0.0000   0.0000  378.111   36.481  ?   ?    19.352   0.9426      ?      ? 
1 1 1   -5   29   10 o   30.288   1.0256  927.907   62.125   0.0000   0.0000  927.907   62.125  ?   ?    30.288   1.0256      ?      ? 
1 1 1   -5   29   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   29   12 o   13.179   0.9223  175.340   24.310  175.340   24.310   0.0000   0.0000   13.179   0.9223  ?   ?       ?      ? 
1 1 1   -5   29   13 o   15.152   0.8840  231.622   26.791  231.622   26.791   0.0000   0.0000   15.152   0.8840  ?   ?       ?      ? 
1 1 1   -5   29   14 o   23.564   0.9345  560.827   44.041  560.827   44.041   0.0000   0.0000   23.564   0.9345  ?   ?       ?      ? 
1 1 1   -5   29   15 o   17.053   0.6900  294.572   23.479  303.664   32.432  284.560   34.033   17.338   0.9353   16.769   1.0148 0.5692043 1.380060 
1 1 1   -5   29   16 o   20.713   0.7088  434.181   29.241  434.090   39.591  434.291   43.374   20.722   0.9553   20.704   1.0475 0.1782036E-01 1.417666 
1 1 1   -5   29   17 o   31.300   0.7482  994.878   46.660  1009.48   63.585  977.836   68.682   31.570   1.0070   31.030   1.1067 0.5396805 1.496300 
1 1 1   -5   29   18 o   10.002   0.9661  101.741   19.237   89.489   26.061  116.409   28.515   9.3405   1.3951   10.664   1.3370 -1.323597 1.932268 
1 1 1   -5   29   19 o   32.372   0.7582  1065.15   48.980  1082.31   67.412  1045.96   71.287   32.667   1.0318   32.077   1.1112 0.5892715 1.516363 
1 1 1   -5   29   20 o   8.3040   1.1116   72.042   17.920   94.815   26.575   53.054   24.267   9.6072   1.3831   7.0009   1.7406 2.606285 2.223144 
1 1 1   -5   29   21 o   26.517   1.0076  714.125   53.436  714.125   53.436   0.0000   0.0000   26.517   1.0076  ?   ?       ?      ? 
1 1 1   -5   29   22 o   12.228   0.6522  120.311   13.636  220.197   30.749   95.857   15.214   14.712   1.0450   9.7436   0.7807 4.968418 1.304478 
1 1 1   -5   29   23 f   6.9475   1.0090   44.982   9.5034   59.635   27.473   42.991   10.129   7.3713   1.8627   6.5236   0.7763 0.8476295 2.018020 
1 1 1   -5   29   24 o   14.251   0.6400  198.735   15.511  220.340   32.585  192.405   17.638   14.682   1.1097   13.820   0.6381 0.8613462 1.280088 
1 1 1   -5   29   25 o   23.555   0.6003  551.750   25.977  590.585   47.929  535.598   30.911   24.068   0.9957   23.041   0.6708 1.027002 1.200555 
1 1 1   -5   29   26 o   18.994   0.5999  345.316   20.578  417.133   40.102  319.647   23.975   20.200   0.9926   17.788   0.6739 2.412495 1.199772 
1 1 1   -5   29   27 o   16.850   0.6117  261.244   18.415  353.784   37.276  231.365   21.181   18.580   1.0031   15.120   0.7004 3.460791 1.223437 
1 1 1   -5   29   28 o   25.023   0.6030  612.064   28.067  709.798   51.474  570.711   33.483   26.311   0.9782   23.734   0.7054 2.577360 1.205984 
1 1 1   -5   29   29 o   9.9261   0.8333   96.267   13.384  114.010   30.436   92.013   14.902   10.347   1.4708   9.5051   0.7839 0.8419285 1.666643 
1 1 1   -5   29   30 o   19.732   0.6663  394.944   26.294   0.0000   0.0000  394.944   26.294  ?   ?    19.732   0.6663      ?      ? 
1 1 1   -5   29   31 o   3.6874   1.2815   13.282   11.566   0.0000   0.0000   13.282   11.566  ?   ?    3.6874   1.2815      ?      ? 
1 1 1   -5   29   32 o   6.7893   0.9894   47.856   13.435   0.0000   0.0000   47.856   13.435  ?   ?    6.7893   0.9894      ?      ? 
1 1 1   -5   29   33 o   6.4882   1.1764   49.647   15.928   65.281   22.074   32.666   23.006   7.6058   1.5044   5.3705   1.8089 2.235330 2.352770 
1 1 1   -5   29   34 o   6.5507   1.1715   52.313   15.687   63.143   20.986   38.597   23.617   7.4345   1.4635   5.6668   1.8297 1.767700 2.342938 
1 1 1   -5   29   35 o   5.1363   1.0968   32.042   12.718   19.603   21.129   39.110   15.927   4.4388   1.7006   5.8338   1.3856 -1.395004 2.193648 
1 1 1   -5   29   36 o   5.5658   1.0866   34.726   11.674   43.501   21.567   31.090   13.884   5.9403   1.7179   5.1913   1.3309 0.7489138 2.173138 
1 1 1   -5   29   37 f   7.8061   0.8702   62.844   12.820   84.153   23.264   53.550   15.363   8.6030   1.3521   7.0091   1.0959 1.593880 1.740440 
1 1 1   -5   29   38 o   9.1118   0.7343   82.483   11.741  108.653   24.201   74.429   13.426   9.8179   1.2325   8.4057   0.7986 1.412284 1.468635 
1 1 1   -5   30    1 o   5.7393   0.7138   32.422   6.3329   31.483   7.0223   36.516   14.656   5.5989   0.6271   5.8798   1.2824 -0.2809219 1.427528 
1 1 1   -5   30    2 o   7.0009   0.8618   50.391   11.814   53.799   17.259   47.386   16.205   7.2788   1.1856   6.7230   1.2512 0.5557809 1.723698 
1 1 1   -5   30    3 o   14.495   0.6443  212.085   18.669  220.201   26.431  204.005   26.374   14.774   0.8945   14.216   0.9276 0.5583858 1.288642 
1 1 1   -5   30    4 o   12.099   0.6625  147.777   16.030  144.544   22.485  151.119   22.860   11.965   0.9397   12.234   0.9343 -0.2697592 1.325066 
1 1 1   -5   30    5 o   17.828   0.6314  320.053   22.482  297.303   31.133  344.843   32.499   17.165   0.9069   18.491   0.8788 -1.326569 1.262824 
1 1 1   -5   30    6 f   5.0479   1.0364   26.488   11.100   23.443   15.296   29.875   16.133   4.7759   1.4633   5.3198   1.4682 -0.5438328 2.072888 
1 1 1   -5   30    7 o   30.677   0.7064  951.077   43.301  940.524   59.810  962.700   62.770   30.504   0.9803   30.849   1.0174 -0.3449039 1.412839 
1 1 1   -5   30    8 f   19.488   0.9395  383.564   36.617   0.0000   0.0000  383.564   36.617  ?   ?    19.488   0.9395      ?      ? 
1 1 1   -5   30    9 o   6.4498   1.5006   44.309   18.993   0.0000   0.0000   44.309   18.993  ?   ?    6.4498   1.5006      ?      ? 
1 1 1   -5   30   10 o   41.408   1.1885  1742.54   98.424   0.0000   0.0000  1742.54   98.424  ?   ?    41.408   1.1885      ?      ? 
1 1 1   -5   30   11 o   16.664   0.8748  280.156   29.155  280.156   29.155   0.0000   0.0000   16.664   0.8748  ?   ?       ?      ? 
1 1 1   -5   30   12 o   10.759   0.9729  117.054   20.935  117.054   20.935   0.0000   0.0000   10.759   0.9729  ?   ?       ?      ? 
1 1 1   -5   30   13 o   10.740   1.0864  117.005   23.336  117.005   23.336   0.0000   0.0000   10.740   1.0864  ?   ?       ?      ? 
1 1 1   -5   30   14 o   12.340   0.7603  154.397   18.751  151.007   25.926  158.115   27.151   12.200   1.0625   12.480   1.0878 -0.2795382 1.520591 
1 1 1   -5   30   15 o   6.0119   1.1929   38.657   15.386   26.280   22.279   49.941   21.273   5.2001   1.7800   6.8237   1.5885 -1.623534 2.385753 
1 1 1   -5   30   16 o   6.7542   1.2348   46.575   17.533   26.394   23.253   73.164   26.691   5.2436   1.8173   8.2647   1.6722 -3.021139 2.469568 
1 1 1   -5   30   17 o   14.583   0.7764  217.395   22.477  228.389   30.510  204.346   33.239   15.005   1.0166   14.160   1.1737 0.8450708 1.552774 
1 1 1   -5   30   18 o   29.848   0.7324  903.547   43.679  860.576   60.267  951.094   63.394   29.102   1.0354   30.594   1.0360 -1.491993 1.464759 
1 1 1   -5   30   19 o   16.862   0.7409  290.191   24.620  229.775   34.190  355.251   35.480   15.007   1.1391   18.717   0.9478 -3.710216 1.481874 
1 1 1   -5   30   20 o   18.521   0.7152  348.341   26.480  335.760   36.768  361.899   38.169   18.174   1.0115   18.868   1.0114 -0.6942024 1.430468 
1 1 1   -5   30   21 f   33.548   0.7781  1150.39   52.108  1179.36   72.083  1118.67   75.412   34.016   1.0596   33.080   1.1399 0.9358902 1.556249 
1 1 1   -5   30   22 o   18.841   0.7408  361.953   27.911  354.358   39.106  369.840   39.849   18.639   1.0490   19.043   1.0463 -0.4037762 1.481644 
1 1 1   -5   30   23 o   22.119   0.5941  465.330   24.704  587.477   45.007  412.663   29.553   24.030   0.9365   20.207   0.7313 3.822653 1.188157 
1 1 1   -5   30   24 o   8.4056   0.8773   67.304   9.9847   84.282   27.513   64.729   10.715   8.8060   1.6220   8.0052   0.6693 0.8008146 1.754613 
1 1 1   -5   30   25 o   15.957   0.5819  232.725   15.318  307.238   34.863  214.898   17.053   17.315   1.0067   14.599   0.5840 2.716406 1.163877 
1 1 1   -5   30   26 o   13.867   0.6599  185.587   14.073  214.650   34.134  179.635   15.447   14.390   1.1861   13.345   0.5788 1.044903 1.319745 
1 1 1   -5   30   27 o   4.6832   1.0460   22.893   8.2566   14.365   26.510   23.809   8.6888   4.6279   1.8640   4.7385   0.9499 -0.1105971 2.092053 
1 1 1   -5   30   28 o   4.0404   1.0958   12.158   8.0717   13.780   27.959   12.011   8.4307   4.6571   1.9001   3.4236   1.0919 1.233510 2.191531 
1 1 1   -5   30   29 o   15.292   0.6639  238.501   17.257  245.241   35.522  236.419   19.744   15.315   1.1597   15.268   0.6466 0.4687691E-01 1.327784 
1 1 1   -5   30   30 o   14.555   0.6529  215.199   19.006   0.0000   0.0000  215.199   19.006  ?   ?    14.555   0.6529      ?      ? 
1 1 1   -5   30   31 o   5.8670   0.9730   35.779   11.418   0.0000   0.0000   35.779   11.418  ?   ?    5.8670   0.9730      ?      ? 
1 1 1   -5   30   32 o   10.666   0.7336  111.534   13.645  137.223   28.113  103.616   15.607   11.299   1.2441   10.033   0.7777 1.265463 1.467165 
1 1 1   -5   30   33 o   9.4731   0.8077  101.688   13.092   84.573   24.899  108.227   15.391   8.7056   1.4300   10.241   0.7514 -1.535023 1.615456 
1 1 1   -5   30   34 o   4.4348   1.1410   18.846   14.075   4.7575   19.915   32.907   19.895   3.6148   1.5471   5.2549   1.6775 -1.640023 2.282026 
1 1 1   -5   30   35 o   6.3633   1.1742   50.890   15.428   60.618   20.784   38.951   23.025   7.1605   1.4994   5.5661   1.8075 1.594427 2.348460 
1 1 1   -5   30   36 o   3.9516   1.0725   10.717   12.254   29.625   20.121  -0.4299   15.449   4.9146   1.6912   2.9886   1.3194 1.926085 2.144953 
1 1 1   -5   30   37 o   3.9665   1.0097   15.388   12.221  -8.9819   20.049   29.794   15.415   3.0070   1.3949   4.9259   1.4603 -1.918903 2.019455 
1 1 1   -5   31    1 o   17.257   0.4829  284.163   14.516  269.639   16.624  330.797   29.788   16.396   0.5069   18.117   0.8221 -1.720669 0.9658347 
1 1 1   -5   31    2 o   11.234   0.6816  127.707   15.258  141.904   21.763  113.982   21.397   11.855   0.9179   10.614   1.0080 1.240710 1.363298 
1 1 1   -5   31    3 o   10.039   0.7125  102.026   14.299   99.206   20.328  104.789   20.119   9.8997   1.0267   10.179   0.9883 -0.2793159 1.425029 
1 1 1   -5   31    4 o   15.774   0.6409  251.003   20.211  242.566   28.162  259.965   29.024   15.500   0.9084   16.047   0.9043 -0.5469837 1.281829 
1 1 1   -5   31    5 o   6.5918   0.9547   45.875   12.158   44.516   16.862   47.346   17.545   6.4894   1.3434   6.6941   1.3569 -0.2046933 1.909481 
1 1 1   -5   31    6 o   13.751   0.6613  190.901   18.138  189.158   24.716  192.936   26.700   13.688   0.9029   13.814   0.9664 -0.1264076 1.322529 
1 1 1   -5   31    7 f   25.344   0.6701  649.834   33.888  658.893   46.583  639.651   49.390   25.542   0.9119   25.146   0.9821 0.3955536 1.340135 
1 1 1   -5   31    8 o   18.088   0.9487  330.796   34.321   0.0000   0.0000  330.796   34.321  ?   ?    18.088   0.9487      ?      ? 
1 1 1   -5   31    9 o   22.224   0.9668  499.734   42.971   0.0000   0.0000  499.734   42.971  ?   ?    22.224   0.9668      ?      ? 
1 1 1   -5   31   10 o   18.205   0.9638  335.430   35.092   0.0000   0.0000  335.430   35.092  ?   ?    18.205   0.9638      ?      ? 
1 1 1   -5   31   11 o   6.5927   1.3657   46.088   17.416   46.088   17.416   0.0000   0.0000   6.5927   1.3657  ?   ?       ?      ? 
1 1 1   -5   31   12 o   7.9636   1.1930   64.618   19.001   64.618   19.001   0.0000   0.0000   7.9636   1.1930  ?   ?       ?      ? 
1 1 1   -5   31   13 o   10.736   1.0160  116.868   21.816  116.868   21.816   0.0000   0.0000   10.736   1.0160  ?   ?       ?      ? 
1 1 1   -5   31   14 o   32.940   0.7547  1105.03   49.568  1139.62   68.196  1066.29   72.173   33.512   1.0175   32.369   1.1149 1.143246 1.509361 
1 1 1   -5   31   15 f   16.779   0.7148  286.102   23.952  290.278   33.145  281.538   34.652   16.915   0.9798   16.643   1.0410 0.2719440 1.429576 
1 1 1   -5   31   16 o   10.134   0.8936  105.100   18.097  101.119   25.026  109.463   26.200   9.9336   1.2596   10.334   1.2677 -0.4001169 1.787118 
1 1 1   -5   31   17 o   35.938   0.8001  1324.60   57.194  1413.98   78.808  1225.14   83.133   37.271   1.0572   34.605   1.2012 2.666275 1.600167 
1 1 1   -5   31   18 o   26.942   0.7242  739.152   38.959  747.462   53.742  729.948   56.559   27.117   0.9909   26.768   1.0565 0.3492298 1.448466 
1 1 1   -5   31   19 o   25.339   0.7244  654.677   36.652  667.857   50.730  640.285   53.013   25.621   0.9900   25.057   1.0579 0.5647564 1.448843 
1 1 1   -5   31   20 o   7.4366   1.2154   60.245   17.869   75.257   25.885   46.577   24.699   8.3512   1.6081   6.5220   1.8228 1.829272 2.430787 
1 1 1   -5   31   21 o   17.670   0.7493  319.477   26.461  318.648   36.710  320.373   38.175   17.654   1.0397   17.687   1.0792 -0.3271103E-01 1.498548 
1 1 1   -5   31   22 o   6.6605   1.2962   48.777   17.844   57.564   26.489   41.477   24.143   7.1799   1.8371   6.1412   1.8291 1.038703 2.592392 
1 1 1   -5   31   23 o   9.1966   1.0626   90.268   19.106   97.131   27.370   83.745   26.684   9.6186   1.4228   8.7746   1.5786 0.8440599 2.125137 
1 1 1   -5   31   24 o   4.2772   1.0966   10.310   7.3474   31.835   26.225   8.4761   7.6539   5.5461   1.9295   3.0083   1.0426 2.537830 2.193176 
1 1 1   -5   31   25 o   12.025   0.6445  127.350   12.256  184.555   30.058  115.943   13.422   13.342   1.1264   10.707   0.6268 2.635292 1.289055 
1 1 1   -5   31   26 o   9.1576   0.7642   71.457   10.302  112.485   28.100   65.086   11.073   10.308   1.3630   8.0074   0.6914 2.300542 1.528370 
1 1 1   -5   31   27 o   7.9969   0.9902   73.569   10.045   63.032   27.809   75.150   10.772   7.3809   1.8790   8.6129   0.6253 -1.232020 1.980319 
1 1 1   -5   31   28 o   3.7192   0.8855   15.662   7.4079 -25.0518   25.477   19.422   7.7424   3.1768   1.5046   4.2617   0.9341 -1.084973 1.770967 
1 1 1   -5   31   29 o   5.2334   0.8628   28.209   9.0311   0.0000   0.0000   28.209   9.0311  ?   ?    5.2334   0.8628      ?      ? 
1 1 1   -5   31   30 o   3.9060   1.0746   16.575   8.6576   0.0000   0.0000   16.575   8.6576  ?   ?    3.9060   1.0746      ?      ? 
1 1 1   -5   31   31 o   8.1543   0.6971   68.248   11.369   0.0000   0.0000   68.248   11.369  ?   ?    8.1543   0.6971      ?      ? 
1 1 1   -5   31   32 o   3.8268   1.0326   13.953   8.9579   0.3828   26.338   15.729   9.5257   3.8625   1.7130   3.7912   1.1534 0.7134867E-01 2.065146 
1 1 1   -5   31   33 o   3.6639   1.0797  -3.4366   9.1860   33.432   26.729  -8.3745   9.7818   5.2792   1.9351   2.0485   0.9583 3.230660 2.159386 
1 1 1   -5   31   34 o   4.9428   0.9952   31.100   9.5045   14.128   25.176   33.921   10.264   4.2297   1.7715   5.6560   0.9074 -1.426332 1.990375 
1 1 1   -5   31   35 o   4.7352   1.1454   25.205   12.071   33.954   22.695   21.753   14.255   5.1569   1.7949   4.3135   1.4233 0.8433537 2.290705 
1 1 1   -5   31   36 o   6.8402   1.0205   59.508   13.171   46.277   22.087   66.810   16.408   5.8918   1.7482   7.7885   1.0533 -1.896708 2.041046 
1 1 1   -5   32    1 o   11.182   0.5294  122.889   9.7945  120.569   11.038  131.482   21.242   10.962   0.5035   11.401   0.9315 -0.4393511 1.058885 
1 1 1   -5   32    2 o   24.011   0.6647  583.485   31.887  550.875   44.919  616.611   45.273   23.328   0.9628   24.695   0.9167 -1.366657 1.329354 
1 1 1   -5   32    3 o   8.7817   0.7908   78.939   13.709   93.943   19.479   64.215   19.297   9.6274   1.0117   7.9361   1.2158 1.691253 1.581664 
1 1 1   -5   32    4 o   10.149   0.7491  105.928   14.930  127.215   20.959   83.999   21.273   11.214   0.9345   9.0828   1.1710 2.131350 1.498186 
1 1 1   -5   32    5 o   5.4864   1.0301   32.187   11.601   37.473   16.064   26.425   16.771   5.9325   1.3800   5.0403   1.5297 0.8921709 2.060191 
1 1 1   -5   32    6 o   5.6924   1.0359   34.083   11.893   28.308   16.048   41.118   17.712   5.1788   1.4771   6.2060   1.4527 -1.027264 2.071719 
1 1 1   -5   32    7 o   16.422   0.6503  272.736   21.285  272.767   28.928  272.698   31.429   16.430   0.8803   16.413   0.9574 0.1751709E-01 1.300646 
1 1 1   -5   32    8 o   14.782   0.9791  221.381   28.946   0.0000   0.0000  221.381   28.946  ?   ?    14.782   0.9791      ?      ? 
1 1 1   -5   32    9 o   20.384   0.9691  421.013   39.509   0.0000   0.0000  421.013   39.509  ?   ?    20.384   0.9691      ?      ? 
1 1 1   -5   32   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   32   11 o   22.532   0.9007  513.977   40.589  513.977   40.589   0.0000   0.0000   22.532   0.9007  ?   ?       ?      ? 
1 1 1   -5   32   12 o   17.478   0.9038  309.358   31.592  309.358   31.592   0.0000   0.0000   17.478   0.9038  ?   ?       ?      ? 
1 1 1   -5   32   13 o   19.545   0.6779  389.976   26.213  406.728   35.078  368.792   39.446   20.047   0.8749   19.043   1.0357 1.003389 1.355786 
1 1 1   -5   32   14 o   7.6767   1.0410   65.438   15.219   82.184   20.340   44.139   22.939   8.9722   1.1335   6.3811   1.7465 2.591023 2.082095 
1 1 1   -5   32   15 o   9.0148   1.0168   87.600   17.213   60.507   24.480  114.093   24.208   7.4654   1.6801   10.564   1.1458 -3.098798 2.033628 
1 1 1   -5   32   16 o   16.207   0.7478  270.826   23.915  314.304   33.382  224.987   34.276   17.589   0.9490   14.825   1.1560 2.763855 1.495664 
1 1 1   -5   32   17 o   29.482   0.7438  890.363   43.664  935.012   60.048  840.268   63.605   30.303   0.9908   28.661   1.1096 1.641495 1.487586 
1 1 1   -5   32   18 o   12.354   0.8165  156.642   20.153  147.406   28.226  166.248   28.785   11.976   1.1785   12.732   1.1304 -0.7561512 1.633006 
1 1 1   -5   32   19 o   23.563   0.7217  567.914   33.967  565.371   46.830  570.737   49.342   23.520   0.9955   23.605   1.0452 -0.8536720E-01 1.443419 
1 1 1   -5   32   20 o   5.4958   1.2233   31.552   16.231   12.927   24.021   47.201   22.018   4.4582   1.7818   6.5333   1.6767 -2.075139 2.446648 
1 1 1   -5   32   21 o   16.186   0.7675  269.544   24.829  264.044   34.376  275.544   35.902   16.019   1.0730   16.353   1.0977 -0.3343658 1.535029 
1 1 1   -5   32   22 o   15.579   0.7784  250.560   24.253  247.447   34.182  253.717   34.417   15.481   1.1040   15.678   1.0976 -0.1977806 1.556771 
1 1 1   -5   32   23 o   4.1388   1.1686   7.1272   16.099 -14.9684   24.614   23.644   21.282   3.4011   1.5663   4.8766   1.7347 -1.475413 2.337181 
1 1 1   -5   32   24 o   7.9695   1.2193   71.515   18.830   73.356   27.702   69.933   25.673   8.0448   1.7698   7.8942   1.6777 0.1505160 2.438675 
1 1 1   -5   32   25 o   12.173   0.6161  119.039   12.062  214.729   29.916  100.466   13.180   14.396   1.0390   9.9506   0.6623 4.445576 1.232164 
1 1 1   -5   32   26 o   6.3888   1.0227   47.970   8.9020   38.213   26.176   49.246   9.4662   5.8181   1.9291   6.9595   0.6801 -1.141336 2.045437 
1 1 1   -5   32   27 o   4.6119   1.0839   18.662   7.7448   26.797   26.613   17.910   8.0951   5.1500   1.9229   4.0737   1.0008 1.076220 2.167782 
1 1 1   -5   32   28 f   7.7067   0.9283   50.964   9.4852   86.882   28.447   46.471   10.061   8.6789   1.6997   6.7345   0.7470 1.944367 1.856574 
1 1 1   -5   32   29 o   3.3320   1.0912   11.538   8.3852   0.0000   0.0000   11.538   8.3852  ?   ?    3.3320   1.0912      ?      ? 
1 1 1   -5   32   30 o   9.0643   0.6433   84.111   11.663   0.0000   0.0000   84.111   11.663  ?   ?    9.0643   0.6433      ?      ? 
1 1 1   -5   32   31 o   4.9015   1.0399   26.435   9.8786   0.0000   0.0000   26.435   9.8786  ?   ?    4.9015   1.0399      ?      ? 
1 1 1   -5   32   32 o   7.2743   1.0615   64.443   11.072   57.831   28.300   65.638   12.032   6.6034   1.9834   7.9452   0.7572 -1.341852 2.122985 
1 1 1   -5   32   33 o   5.9987   1.0719   44.832   10.455   38.098   27.494   45.970   11.304   5.4007   1.9652   6.5968   0.8568 -1.196063 2.143843 
1 1 1   -5   32   34 f   14.371   0.6427  196.619   14.986  267.412   34.829  180.536   16.601   15.529   1.1214   13.212   0.6282 2.316422 1.285421 
1 1 1   -5   33    1 o   4.6473   0.7585   14.671   5.5141   10.401   5.9659   39.698   14.445   3.1657   0.8998   6.1289   1.2213 -2.963192 1.516949 
1 1 1   -5   33    2 f   5.5170   0.9734   32.058   10.755   25.934   14.549   39.437   15.970   4.9514   1.4044   6.0825   1.3482 -1.131095 1.946759 
1 1 1   -5   33    3 o   15.337   0.6607  238.501   20.238  223.251   28.518  253.975   28.726   14.837   0.9610   15.837   0.9069 -1.000128 1.321422 
1 1 1   -5   33    4 o   12.450   0.7077  159.529   17.320  189.528   24.221  128.141   24.776   13.684   0.8850   11.215   1.1046 2.469618 1.415398 
1 1 1   -5   33    5 o   27.971   0.7000  795.369   39.099  819.803   54.354  769.168   56.285   28.431   0.9559   27.511   1.0229 0.9199753 1.400052 
1 1 1   -5   33    6 o   6.0479   1.0434   39.021   12.528   34.004   17.165   44.740   18.327   5.6336   1.4977   6.4621   1.4533 -0.8284941 2.086869 
1 1 1   -5   33    7 o   32.955   1.0772  1105.89   71.000   0.0000   0.0000  1105.89   71.000  ?   ?    32.955   1.0772      ?      ? 
1 1 1   -5   33    8 o   28.017   1.0252  798.081   57.443   0.0000   0.0000  798.081   57.443  ?   ?    28.017   1.0252      ?      ? 
1 1 1   -5   33    9 o   16.453   0.9897  275.000   32.568   0.0000   0.0000  275.000   32.568  ?   ?    16.453   0.9897      ?      ? 
1 1 1   -5   33   10 o   16.905   0.8917  289.580   30.150  289.580   30.150   0.0000   0.0000   16.905   0.8917  ?   ?       ?      ? 
1 1 1   -5   33   11 o   11.456   0.9658  133.349   22.128  133.349   22.128   0.0000   0.0000   11.456   0.9658  ?   ?       ?      ? 
1 1 1   -5   33   12 o   6.4334   1.4234   44.436   17.830   44.436   17.830   0.0000   0.0000   6.4334   1.4234  ?   ?       ?      ? 
1 1 1   -5   33   13 o   15.173   0.6897  232.661   20.815  220.027   27.754  248.903   31.468   14.714   0.9431   15.632   1.0065 -0.9183731 1.379322 
1 1 1   -5   33   14 o   16.278   0.6965  271.170   22.443  279.617   29.969  260.384   33.866   16.592   0.9031   15.964   1.0607 0.6275358 1.393081 
1 1 1   -5   33   15 o   8.0104   1.0274   67.824   16.000   55.883   21.999   81.233   23.312   7.1657   1.5778   8.8551   1.3163 -1.689435 2.054755 
1 1 1   -5   33   16 o   14.280   0.7644  209.871   21.749  228.141   30.568  191.139   30.952   14.930   1.0237   13.629   1.1355 1.300253 1.528845 
1 1 1   -5   33   17 o   15.234   0.7493  238.273   22.779  238.340   31.222  238.198   33.309   15.249   1.0237   15.218   1.0944 0.3098488E-01 1.498560 
1 1 1   -5   33   18 o   10.425   0.9145  114.151   18.835  132.463   26.462   95.346   26.816   11.318   1.1691   9.5320   1.4066 1.785824 1.829008 
1 1 1   -5   33   19 o   25.292   0.7390  661.734   37.143  709.617   51.089  608.049   54.095   26.317   0.9707   24.268   1.1145 2.048697 1.477962 
1 1 1   -5   33   20 o   15.950   0.7701  264.352   24.419  285.434   33.758  241.212   35.367   16.656   1.0134   15.245   1.1600 1.410815 1.540289 
1 1 1   -5   33   21 o   4.6220   1.2434   17.729   15.990   25.081   23.716   11.600   21.651   5.0393   1.8265   4.2046   1.6877 0.8347592 2.486824 
1 1 1   -5   33   22 o   14.302   0.8117  213.568   23.175  221.192   32.218  205.394   33.359   14.589   1.1042   14.016   1.1900 0.5732908 1.623412 
1 1 1   -5   33   23 o   15.680   0.7953  257.610   24.790  284.723   34.748  229.503   35.379   16.566   1.0487   14.793   1.1958 1.772863 1.590505 
1 1 1   -5   33   24 o   21.031   0.7485  460.888   31.432  468.854   43.501  452.185   45.468   21.248   1.0236   20.814   1.0923 0.4344616 1.496942 
1 1 1   -5   33   25 o   12.130   0.9005  156.960   21.731  175.800   30.914  138.555   30.555   12.893   1.1988   11.367   1.3440 1.526117 1.800974 
1 1 1   -5   33   26 o   4.2091   1.2321   10.634   16.925   7.4026   25.556   13.159   22.589   4.1641   1.7665   4.2541   1.7181 -0.8999777E-01 2.464211 
1 1 1   -5   33   27 o   11.521   0.7313  125.217   14.598  171.936   31.016  111.924   16.545   12.630   1.2279   10.411   0.7946 2.219134 1.462524 
1 1 1   -5   33   28 o   2.6264   1.0158   5.1600   7.5897   0.0000   0.0000   5.1600   7.5897  ?   ?    2.6264   1.0158      ?      ? 
1 1 1   -5   33   29 o   7.3921   0.6987   56.246   10.330   0.0000   0.0000   56.246   10.330  ?   ?    7.3921   0.6987      ?      ? 
1 1 1   -5   33   30 o   9.3399   0.6196   89.468   11.574   0.0000   0.0000   89.468   11.574  ?   ?    9.3399   0.6196      ?      ? 
1 1 1   -5   33   31 o   4.0033   0.8559   21.524   7.9290 -21.6492   25.048   26.331   8.3589   3.0792   1.4679   4.9275   0.8805 -1.848274 1.711703 
1 1 1   -5   33   32 f   4.6854   1.0680   25.111   9.1288   23.940   26.178   25.273   9.7403   4.6340   1.8572   4.7369   1.0552 -0.1029320 2.136045 
1 1 1   -5   33   33 o   6.9263   1.0370   73.106   11.110   34.793   28.022   80.252   12.102   5.0837   1.9559   8.7690   0.6900 -3.685233 2.074098 
1 1 1   -5   34    1 o   12.419   0.6780  156.624   16.837  152.295   23.553  161.148   24.078   12.243   0.9619   12.595   0.9558 -0.3520517 1.356022 
1 1 1   -5   34    2 o   19.647   0.6619  392.235   25.907  349.699   36.306  436.361   36.979   18.547   0.9788   20.747   0.8912 -2.200047 1.323715 
1 1 1   -5   34    3 o   7.7322   0.9050   63.405   13.325   80.232   18.893   46.748   18.797   8.8700   1.0650   6.5944   1.4634 2.275583 1.809936 
1 1 1   -5   34    4 o   15.364   0.6687  239.710   20.539  238.116   28.543  241.422   29.576   15.315   0.9319   15.414   0.9594 -0.9902096E-01 1.337496 
1 1 1   -5   34    5 o   15.680   0.6686  249.562   20.950  244.768   28.948  254.833   30.358   15.526   0.9323   15.835   0.9586 -0.3091326 1.337159 
1 1 1   -5   34    6 o   8.5728   0.9004   77.463   14.249   47.391   19.412  112.594   20.981   6.6283   1.4994   10.517   0.9975 -3.889002 1.800862 
1 1 1   -5   34    7 o   24.484   0.9936  610.266   48.654   0.0000   0.0000  610.266   48.654  ?   ?    24.484   0.9936      ?      ? 
1 1 1   -5   34    8 o   17.231   0.9924  302.375   34.200   0.0000   0.0000  302.375   34.200  ?   ?    17.231   0.9924      ?      ? 
1 1 1   -5   34    9 o   19.496   0.9955  387.358   38.817   0.0000   0.0000  387.358   38.817  ?   ?    19.496   0.9955      ?      ? 
1 1 1   -5   34   10 o   10.761   1.0060  118.159   21.651  118.159   21.651   0.0000   0.0000   10.761   1.0060  ?   ?       ?      ? 
1 1 1   -5   34   11 o   13.370   0.9221  182.013   24.658  182.013   24.658   0.0000   0.0000   13.370   0.9221  ?   ?       ?      ? 
1 1 1   -5   34   12 o   31.344   1.0011  1004.72   62.760  1004.72   62.760   0.0000   0.0000   31.344   1.0011  ?   ?       ?      ? 
1 1 1   -5   34   13 o   12.699   0.7490  167.344   18.672  176.739   24.629  154.643   28.635   13.159   0.9358   12.239   1.1698 0.9196224 1.498070 
1 1 1   -5   34   14 o   12.234   0.7599  155.682   18.283  166.048   24.307  142.175   27.746   12.745   0.9536   11.724   1.1833 1.020524 1.519705 
1 1 1   -5   34   15 o   13.975   0.7354  201.281   20.269  204.682   26.695  196.651   31.145   14.148   0.9435   13.802   1.1283 0.3458300 1.470781 
1 1 1   -5   34   16 o   6.9719   1.1568   54.726   16.082   68.007   22.269   40.252   23.249   7.9198   1.4597   6.0240   1.7950 1.895786 2.313639 
1 1 1   -5   34   17 o   17.101   0.7244  300.223   24.717  288.286   33.593  314.314   36.497   16.742   1.0032   17.461   1.0451 -0.7188454 1.448702 
1 1 1   -5   34   18 o   10.882   0.8804  124.029   19.161  125.263   27.166  122.808   27.032   10.937   1.2419   10.827   1.2483 0.1102438 1.760858 
1 1 1   -5   34   19 o   21.360   0.7251  473.447   30.805  495.457   42.106  448.098   45.186   21.939   0.9596   20.780   1.0873 1.158831 1.450163 
1 1 1   -5   34   20 o   11.901   0.8561  149.058   20.039  117.217   27.860  183.192   28.846   10.524   1.3236   13.277   1.0863 -2.752372 1.712274 
1 1 1   -5   34   21 o   15.282   0.7840  244.965   23.824  262.753   32.880  225.302   34.569   15.912   1.0332   14.653   1.1796 1.258290 1.568087 
1 1 1   -5   34   22 o   7.0305   1.2267   57.373   17.229   49.706   25.023   64.284   23.757   6.5296   1.8382   7.5314   1.6249 -1.001819 2.453406 
1 1 1   -5   34   23 o   16.029   0.7866  271.616   25.028  301.503   34.920  240.045   35.891   16.998   1.0272   15.059   1.1917 1.939209 1.573269 
1 1 1   -5   34   24 o   5.9749   1.2138   41.727   16.937   17.379   24.856   62.831   23.140   4.5608   1.8158   7.3890   1.6113 -2.828213 2.427641 
1 1 1   -5   34   25 o   7.9185   1.2098   74.215   18.593   76.513   26.793   72.082   25.822   8.0340   1.7194   7.8031   1.7025 0.2308674 2.419681 
1 1 1   -5   34   26 o   7.5394   1.2509   68.505   18.570   79.666   27.309   58.907   25.326   8.1526   1.7285   6.9263   1.8087 1.226326 2.501806 
1 1 1   -5   34   27 o   10.161   1.0125  115.932   20.475  129.915   29.332  102.645   28.593   10.816   1.3559   9.5062   1.5039 1.310252 2.024939 
1 1 1   -5   34   28 o   12.030   0.5749  147.887   13.832   0.0000   0.0000  147.887   13.832  ?   ?    12.030   0.5749      ?      ? 
1 1 1   -5   34   29 o   2.5195   0.9246   5.7054   6.1051   0.0000   0.0000   5.7054   6.1051  ?   ?    2.5195   0.9246      ?      ? 
1 1 1   -5   34   30 o   2.5376   1.0101   4.3936   7.6895   0.0000   0.0000   4.3936   7.6895  ?   ?    2.5376   1.0101      ?      ? 
1 1 1   -5   34   31 o   6.2266   1.0530   43.020   9.9322   54.571   26.326   41.103   10.725   6.2476   1.9206   6.2056   0.8641 0.4209471E-01 2.106052 
1 1 1   -5   35    1 o   25.194   0.6981  650.036   35.015  579.134   49.478  721.172   49.559   23.785   1.0401   26.603   0.9314 -2.817989 1.396200 
1 1 1   -5   35    2 o   11.466   0.7101  135.299   16.165  146.086   22.208  123.146   23.573   11.974   0.9273   10.959   1.0755 1.015308 1.420128 
1 1 1   -5   35    3 o   20.678   0.6677  435.306   27.553  396.420   38.208  477.435   39.769   19.706   0.9694   21.649   0.9185 -1.942715 1.335465 
1 1 1   -5   35    4 o   15.411   0.6852  242.767   20.863  196.385   28.898  293.261   30.152   13.846   1.0436   16.975   0.8881 -3.129705 1.370322 
1 1 1   -5   35    5 o   10.789   0.7495  118.973   16.142  112.488   22.042  126.473   23.706   10.475   1.0522   11.103   1.0676 -0.6280079 1.498911 
1 1 1   -5   35    6 o   9.1359   0.8198   85.459   14.860   71.586   20.194  101.844   21.946   8.3197   1.2136   9.9522   1.1026 -1.632547 1.639672 
1 1 1   -5   35    7 o   6.9421   1.4990   52.481   20.204   0.0000   0.0000   52.481   20.204  ?   ?    6.9421   1.4990      ?      ? 
1 1 1   -5   35    8 o   5.1039   1.6324   27.532   18.832   0.0000   0.0000   27.532   18.832  ?   ?    5.1039   1.6324      ?      ? 
1 1 1   -5   35    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   35   10 f   5.4260   1.4985   32.106   16.798   32.106   16.798   0.0000   0.0000   5.4260   1.4985  ?   ?       ?      ? 
1 1 1   -5   35   11 o   20.573   0.8974  432.060   36.924  432.060   36.924   0.0000   0.0000   20.573   0.8974  ?   ?       ?      ? 
1 1 1   -5   35   12 o   13.433   0.7316  187.014   19.311  194.088   25.378  177.285   29.762   13.776   0.9211   13.091   1.1368 0.6856031 1.463107 
1 1 1   -5   35   13 o   16.370   0.7036  275.769   22.771  277.753   30.104  273.115   34.814   16.473   0.9137   16.266   1.0702 0.2074757 1.407179 
1 1 1   -5   35   14 o   24.754   0.6992  628.874   34.449  612.677   46.242  649.073   51.639   24.426   0.9466   25.081   1.0294 -0.6551113 1.398479 
1 1 1   -5   35   15 o   11.654   0.7953  142.658   18.134  149.367   23.706  133.193   28.156   12.040   0.9845   11.269   1.2493 0.7714911 1.590574 
1 1 1   -5   35   16 o   15.403   0.7123  243.815   21.767  235.990   28.821  254.202   33.209   15.143   0.9517   15.663   1.0601 -0.5200014 1.424610 
1 1 1   -5   35   17 o   6.2831   1.0635   42.719   15.946   77.427   22.256   6.1044   22.859   8.5601   1.3000   4.0061   1.6835 4.554040 2.126963 
1 1 1   -5   35   18 o   4.6285   1.2049   18.047   15.513   32.415   22.253   4.4631   21.637   5.4181   1.7778   3.8388   1.6268 1.579286 2.409794 
1 1 1   -5   35   19 o   5.7186   1.2122   36.139   16.194   16.981   23.097   54.664   22.712   4.5170   1.7651   6.9202   1.6619 -2.403203 2.424389 
1 1 1   -5   35   20 o   15.326   0.7772  246.399   23.771  247.712   32.624  244.914   34.708   15.395   1.0596   15.258   1.1374 0.1373377 1.554474 
1 1 1   -5   35   21 o   4.9835   1.2697   25.980   16.214   30.638   23.607   21.821   22.309   5.2604   1.8306   4.7065   1.7600 0.5539594 2.539407 
1 1 1   -5   35   22 o   13.424   0.8169  191.470   21.901  178.402   30.235  205.895   31.767   12.934   1.1689   13.915   1.1415 -0.9810038 1.633783 
1 1 1   -5   35   23 o   5.6811   1.2741   38.607   16.737   27.356   23.787   49.637   23.553   4.9739   1.8252   6.3883   1.7781 -1.414416 2.548128 
1 1 1   -5   35   24 o   7.1492   1.2361   61.799   17.630   73.009   25.596   51.679   24.319   7.8210   1.6860   6.4773   1.8082 1.343699 2.472263 
1 1 1   -5   35   25 o   5.6770   1.2802   39.756   16.858   29.159   24.630   49.096   23.124   5.0427   1.8562   6.3113   1.7637 -1.268527 2.560478 
1 1 1   -5   35   26 o   3.2385   1.0472  -7.2875   15.168  -7.3532   22.115  -7.2291   20.844   3.2840   1.5021   3.1930   1.4596 0.9095669E-01 2.094464 
1 1 1   -5   35   27 o   11.157   1.3342  141.024   29.773   0.0000   0.0000  141.024   29.773  ?   ?    11.157   1.3342      ?      ? 
1 1 1   -5   35   28 o   8.5276   1.6539   89.985   27.190   0.0000   0.0000   89.985   27.190  ?   ?    8.5276   1.6539      ?      ? 
1 1 1   -5   35   29 o   3.6004   1.1144   14.641   8.8455   0.0000   0.0000   14.641   8.8455  ?   ?    3.6004   1.1144      ?      ? 
1 1 1   -5   36    1 o   15.796   0.6718  255.498   21.157  229.626   29.582  282.590   30.272   14.963   0.9885   16.630   0.9101 -1.667879 1.343699 
1 1 1   -5   36    2 o   12.803   0.6915  167.500   17.611  144.834   24.220  192.925   25.652   11.873   1.0200   13.733   0.9340 -1.859783 1.382972 
1 1 1   -5   36    3 o   31.629   0.7507  1029.61   47.445  971.967   66.280  1090.18   67.945   30.706   1.0792   32.552   1.0436 -1.845358 1.501319 
1 1 1   -5   36    4 o   10.695   0.7545  117.813   16.134  114.524   22.597  121.233   23.043   10.541   1.0719   10.848   1.0620 -0.3073473 1.508932 
1 1 1   -5   36    5 o   23.140   0.6878  549.110   31.795  546.774   43.918  551.683   46.090   23.102   0.9505   23.179   0.9942 -0.7739830E-01 1.375508 
1 1 1   -5   36    6 o   19.864   0.6763  404.722   26.798  406.786   36.662  402.355   39.270   19.937   0.9195   19.791   0.9921 0.1460476 1.352666 
1 1 1   -5   36    7 o   9.4621   1.1976   93.192   22.663   0.0000   0.0000   93.192   22.663  ?   ?    9.4621   1.1976      ?      ? 
1 1 1   -5   36    8 o   5.6139   1.6373   34.883   19.518   0.0000   0.0000   34.883   19.518  ?   ?    5.6139   1.6373      ?      ? 
1 1 1   -5   36    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   36   10 o   12.511   0.9537  160.977   23.865  160.977   23.865   0.0000   0.0000   12.511   0.9537  ?   ?       ?      ? 
1 1 1   -5   36   11 o   6.2434   1.4287   42.977   17.453   42.977   17.453   0.0000   0.0000   6.2434   1.4287  ?   ?       ?      ? 
1 1 1   -5   36   12 o   19.499   0.6933  394.802   26.708  412.585   35.650  372.055   40.321   20.056   0.8888   18.943   1.0643 1.113291 1.386594 
1 1 1   -5   36   13 o   8.9014   0.8838   82.260   15.517   76.920   20.087   90.163   24.434   8.5751   1.1712   9.2277   1.3239 -0.6526270 1.767654 
1 1 1   -5   36   14 o   12.686   0.7583  169.121   18.897  178.518   24.979  156.547   28.894   13.155   0.9494   12.216   1.1826 0.9386940 1.516527 
1 1 1   -5   36   15 o   3.6217   1.0515   5.9793   12.562   12.845   16.165  -4.4879   19.959   3.9110   1.4901   3.3323   1.4838 0.5787337 2.102911 
1 1 1   -5   36   16 o   11.953   0.7700  148.270   18.251  141.128   24.068  157.934   27.996   11.642   1.0337   12.263   1.1415 -0.6205606 1.539958 
1 1 1   -5   36   17 o   7.8406   0.9909   64.546   14.861   45.114   19.204   93.555   23.463   6.3044   1.5370   9.3768   1.2511 -3.072397 1.981825 
1 1 1   -5   36   18 o   5.5363   1.2364   34.696   15.813   46.053   22.422   23.457   22.305   6.2744   1.7306   4.7983   1.7664 1.476174 2.472882 
1 1 1   -5   36   19 o   6.2069   1.2614   45.911   16.499   47.235   23.292   44.578   23.374   6.2978   1.7737   6.1161   1.7941 0.1816845 2.522806 
1 1 1   -5   36   20 o   16.877   0.7606  304.203   25.509  324.299   35.060  281.597   37.184   17.540   0.9994   16.213   1.1467 1.326683 1.521115 
1 1 1   -5   36   21 o   5.0068   1.1920   25.951   15.724   46.581   22.414   5.9575   22.066   6.1940   1.7383   3.8196   1.6315 2.374436 2.384013 
1 1 1   -5   36   22 o   5.7447   1.1626   38.396   16.062   12.264   22.893   63.729   22.540   4.1337   1.7067   7.3558   1.5793 -3.222118 2.325288 
1 1 1   -5   36   23 o   4.5705   1.1885   18.285   15.718   39.306   22.896  -0.4546   21.618   5.6370   1.7996   3.5040   1.5531 2.133065 2.377093 
1 1 1   -5   36   24 o   8.8323   1.0945   92.240   18.772  101.679   26.255   82.369   26.851   9.4653   1.3869   8.1992   1.6934 1.266017 2.188905 
1 1 1   -5   36   25 o   6.3228   1.2649   51.599   16.715   50.601   23.692   52.588   23.585   6.2533   1.7982   6.3923   1.7794 -0.1389709 2.529772 
1 1 1   -5   36   26 o   7.9890   1.2025   80.480   18.664   93.509   26.737   68.098   26.065   8.7514   1.5860   7.2266   1.8079 1.524747 2.404984 
1 1 1   -5   36   27 o   11.519   1.3192  153.542   30.392   0.0000   0.0000  153.542   30.392  ?   ?    11.519   1.3192      ?      ? 
1 1 1   -5   37    1 o   18.408   0.6745  348.698   24.827  337.987   34.804  359.793   35.425   18.117   0.9606   18.699   0.9472 -0.5827370 1.349047 
1 1 1   -5   37    2 o   14.178   0.6806  206.665   19.282  196.327   26.637  218.048   27.950   13.806   0.9647   14.551   0.9604 -0.7455511 1.361263 
1 1 1   -5   37    3 o   11.165   0.7285  127.917   16.028  100.467   21.706  160.832   23.769   9.8308   1.1040   12.500   0.9507 -2.669159 1.456965 
1 1 1   -5   37    4 o   14.462   0.7028  217.821   20.123  243.881   27.877  189.471   29.077   15.412   0.9044   13.512   1.0760 1.900399 1.405567 
1 1 1   -5   37    5 o   8.0961   0.8724   69.019   14.073   71.753   19.368   65.960   20.484   8.2863   1.1687   7.9059   1.2955 0.3803725 1.744732 
1 1 1   -5   37    6 o   15.331   0.6916  241.407   21.155  225.218   28.739  260.555   31.254   14.776   0.9725   15.887   0.9836 -1.111336 1.383223 
1 1 1   -5   37    7 o   13.298   1.0501  183.453   27.929   0.0000   0.0000  183.453   27.929  ?   ?    13.298   1.0501      ?      ? 
1 1 1   -5   37    8 o   8.9598   1.2627   84.724   22.626   0.0000   0.0000   84.724   22.626  ?   ?    8.9598   1.2627      ?      ? 
1 1 1   -5   37    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   37   10 o   3.1665   1.3381   2.4617   14.571   2.4617   14.571   0.0000   0.0000   3.1665   1.3381  ?   ?       ?      ? 
1 1 1   -5   37   11 o   8.1948   1.1731   70.661   19.227   70.661   19.227   0.0000   0.0000   8.1948   1.1731  ?   ?       ?      ? 
1 1 1   -5   37   12 o   13.180   0.7311  181.304   19.000  182.671   24.956  179.418   29.304   13.286   0.9391   13.075   1.1207 0.2117357 1.462151 
1 1 1   -5   37   13 o   5.1374   1.1316   30.009   13.023   34.477   16.749   23.179   20.710   5.5268   1.4840   4.7480   1.7088 0.7787738 2.263241 
1 1 1   -5   37   14 o   3.0549   0.9435  -8.1018   11.408 -20.7051   14.804   10.327   17.901   2.2731   1.0953   3.8367   1.5365 -1.563579 1.886943 
1 1 1   -5   37   15 f   10.700   0.8235  122.339   17.330  125.787   22.789  117.610   26.689   10.943   1.0412   10.457   1.2762 0.4868107 1.647027 
1 1 1   -5   37   16 o   8.7065   0.9730   87.018   15.737  100.402   20.682   68.612   24.252   9.7431   1.0614   7.6700   1.6312 2.073087 1.946079 
1 1 1   -5   37   17 o   14.258   0.7348  213.537   20.761  201.921   27.289  229.501   31.991   13.842   0.9857   14.673   1.0901 -0.8316450 1.469695 
1 1 1   -5   37   18 o   9.3137   0.9048   94.027   16.769   86.315   22.375  103.910   25.327   8.8956   1.2576   9.7317   1.3013 -0.8361101 1.809680 
1 1 1   -5   37   19 o   18.336   0.7444  359.388   27.169  374.017   37.238  342.739   39.727   18.801   0.9903   17.870   1.1115 0.9303322 1.488711 
1 1 1   -5   37   20 o   8.0205   1.1239   76.914   17.506   90.952   23.985   60.910   25.610   9.0529   1.3247   6.9881   1.8159 2.064768 2.247704 
1 1 1   -5   37   21 o   16.979   0.7685  312.160   25.993  321.967   35.639  301.016   37.992   17.331   1.0282   16.627   1.1425 0.7037926 1.537037 
1 1 1   -5   37   22 o   5.2080   1.2192   30.470   16.539   54.724   24.029   8.6317   22.800   6.5324   1.7873   3.8836   1.6586 2.648823 2.438352 
1 1 1   -5   37   23 o   13.519   0.8299  202.872   22.342  208.940   30.588  195.933   32.713   13.809   1.1076   13.230   1.2363 0.5781374 1.659834 
1 1 1   -5   37   24 o   4.6759   1.2084   23.592   16.013   42.851   23.108   5.7993   22.211   5.6728   1.8076   3.6789   1.6042 1.993864 2.416797 
1 1 1   -5   37   25 o   4.3312   1.1611   13.830   16.052   42.802   23.515 -11.4516   21.966   5.6010   1.8270   3.0615   1.4334 2.539496 2.322175 
1 1 1   -5   38    1 o   9.7261   0.8336   98.524   16.105  110.854   24.578   89.247   21.320   10.244   1.1997   9.2084   1.1576 1.035451 1.667117 
1 1 1   -5   38    2 o   6.8965   0.9789   52.626   13.029   51.688   18.608   53.527   18.249   6.8233   1.4102   6.9696   1.3580 -0.1462746 1.957731 
1 1 1   -5   38    3 o   7.8343   0.9831   69.315   14.577   50.731   21.542   85.015   19.799   6.6608   1.6303   9.0079   1.0990 -2.347021 1.966105 
1 1 1   -5   38    4 o   5.4902   1.1085   34.789   13.207   23.635   20.143   43.201   17.492   4.7685   1.6885   6.2120   1.4365 -1.443534 2.216950 
1 1 1   -5   38    5 o   3.0195   0.9508  -4.2774   11.686 -11.3222   18.148   0.7132   15.274   2.9097   1.3418   3.1293   1.3475 -0.2195427 1.901585 
1 1 1   -5   38    6 o   19.132   0.7201  382.373   27.460  418.622   38.890  346.334   38.777   20.076   0.9686   18.189   1.0659 1.886770 1.440274 
1 1 1   -5   38    7 o   16.121   1.0252  271.377   33.053   0.0000   0.0000  271.377   33.053  ?   ?    16.121   1.0252      ?      ? 
1 1 1   -5   38    8 o   8.4494   1.3163   76.742   22.244   0.0000   0.0000   76.742   22.244  ?   ?    8.4494   1.3163      ?      ? 
1 1 1   -5   38    9 o   12.078   0.9718  152.057   23.475  152.057   23.475   0.0000   0.0000   12.078   0.9718  ?   ?       ?      ? 
1 1 1   -5   38   10 o   9.1837   1.0954   89.102   20.119   89.102   20.119   0.0000   0.0000   9.1837   1.0954  ?   ?       ?      ? 
1 1 1   -5   38   11 o   20.112   0.9207  421.711   37.035  421.711   37.035   0.0000   0.0000   20.112   0.9207  ?   ?       ?      ? 
1 1 1   -5   38   12 o   9.6136   0.8256   98.378   15.672   94.242   20.434  104.287   24.422   9.4148   1.0852   9.8124   1.2445 -0.3975983 1.651177 
1 1 1   -5   38   13 o   9.0156   0.9300   94.114   15.304  109.799   19.906   71.443   23.932   10.210   0.9748   7.8215   1.5842 2.388115 1.860083 
1 1 1   -5   38   14 o   6.8793   1.0502   57.847   14.221   72.295   18.528   37.133   22.184   8.2080   1.1287   5.5505   1.7714 2.657450 2.100372 
1 1 1   -5   38   15 o   8.7668   0.8978   83.589   15.519   80.876   20.208   87.489   24.230   8.6531   1.1677   8.8805   1.3642 -0.2273684 1.795689 
1 1 1   -5   38   16 o   4.6586   1.1475   24.593   13.184   27.446   17.414   20.763   20.181   4.8587   1.5714   4.4584   1.6726 0.4002676 2.294935 
1 1 1   -5   38   17 f   12.185   0.7643  157.207   18.406  144.448   23.927  175.701   28.808   11.629   1.0288   12.741   1.1305 -1.112388 1.528560 
1 1 1   -5   38   18 f   6.5182   1.1394   51.032   14.643   46.174   19.224   57.745   22.598   6.1837   1.5557   6.8527   1.6652 -0.6689839 2.278887 
1 1 1   -5   38   19 o   4.5914   1.0053   11.529   13.785 -21.4327   18.394   53.754   20.819   2.5567   1.2292   6.6261   1.5910 -4.069357 2.010553 
1 1 1   -5   38   20 o   4.8328   1.1698   26.253   15.099   44.531   21.216   7.4948   21.493   5.9181   1.7016   3.7476   1.6057 2.170481 2.339618 
1 1 1   -5   38   21 o   6.5075   1.1801   55.288   16.597   77.963   23.176   31.413   23.780   8.0393   1.4965   4.9757   1.8251 3.063610 2.360141 
1 1 1   -5   38   22 o   4.4749   1.1534   20.518   15.086   0.3289   21.293   40.867   21.377   3.3959   1.5209   5.5540   1.7346 -2.158069 2.306883 
1 1 1   -5   39    1 o   6.4870   1.0159   48.937   13.074   37.671   19.728   57.759   17.458   5.6474   1.6458   7.3266   1.1914 -1.679206 2.031818 
1 1 1   -5   39    2 o   5.2001   1.1186   31.390   12.612   31.266   19.185   31.484   16.738   5.1842   1.6465   5.2161   1.5148 -0.3192759E-01 2.237293 
1 1 1   -5   39    3 o   9.2293   0.8160   91.336   15.046   86.378   21.174   96.392   21.384   8.9614   1.1814   9.4973   1.1258 -0.5359478 1.631919 
1 1 1   -5   39    4 o   15.149   0.7353  242.916   22.234  263.448   31.883  223.477   31.023   15.796   1.0092   14.501   1.0696 1.294798 1.470591 
1 1 1   -5   39    5 o   3.1130   0.9727  -1.5558   11.778  -1.6518   18.121  -1.4856   15.499   3.2232   1.4256   3.0028   1.3238 0.2203994 1.945450 
1 1 1   -5   39    6 o   13.421   0.7499  191.609   20.117  184.656   28.465  198.548   28.434   13.162   1.0813   13.681   1.0392 -0.5184336 1.499750 
1 1 1   -5   39    7 o   2.9414   1.3153  -3.5644   15.858   0.0000   0.0000  -3.5644   15.858  ?   ?    2.9414   1.3153      ?      ? 
1 1 1   -5   39    8 o   6.3196   1.5796   47.207   19.911   0.0000   0.0000   47.207   19.911  ?   ?    6.3196   1.5796      ?      ? 
1 1 1   -5   39    9 o   22.180   0.9990  520.538   44.317  520.538   44.317   0.0000   0.0000   22.180   0.9990  ?   ?       ?      ? 
1 1 1   -5   39   10 o   14.220   1.0555  215.560   30.019  215.560   30.019   0.0000   0.0000   14.220   1.0555  ?   ?       ?      ? 
1 1 1   -5   39   11 o   9.0145   1.0159   93.582   17.260  120.018   24.477   67.435   24.343   10.532   1.1621   7.4972   1.6666 3.034689 2.031765 
1 1 1   -5   39   12 o   10.767   0.8436  126.394   18.143  128.868   25.226  123.742   26.114   10.903   1.1569   10.631   1.2282 0.2713490 1.687253 
1 1 1   -5   39   13 o   8.0299   1.0605   75.456   16.402   72.492   23.101   78.469   23.291   7.8462   1.5271   8.2136   1.4719 -0.3674607 2.120960 
1 1 1   -5   39   14 o   4.7720   1.1148   22.991   14.372   46.231   20.551   0.7418   20.108   6.1273   1.6432   3.4167   1.5070 2.710522 2.229565 
1 1 1   -5   39   15 f   9.8789   0.9022  109.482   17.787  112.524   24.646  106.177   25.695   10.064   1.2244   9.6936   1.3254 0.3706865 1.804379 
1 1 1   -5   39   16 o   2.6777   0.8872 -13.7860   11.652 -20.5622   15.033  -3.5893   18.441   2.2522   1.0898   3.1031   1.4004 -0.8509524 1.774431 
1 1 1   -5   39   17 o   4.2879   1.1292   20.509   12.827   20.691   16.585   20.240   20.233   4.2606   1.5297   4.3152   1.6615 -0.5463028E-01 2.258435 
1 1 1   -5   39   18 o   4.8964   1.1359   30.723   13.721   39.542   17.504   16.668   22.098   5.6447   1.5177   4.1480   1.6905 1.496718 2.271799 
1 1 1   -5   39   19 o   3.5065   1.0527   6.7821   12.520   3.0991   15.891   12.812   20.332   3.1465   1.3646   3.8664   1.6033 -0.7199299 2.105391 
1 1 1   -5   40    1 o   5.4926   0.9107   35.501   9.7584   39.464   12.058   27.981   16.612   6.0965   0.9890   4.8887   1.5294 1.207846 1.821302 
1 1 1   -5   40    2 o   11.755   0.6465  142.988   14.585  136.763   18.078  154.595   24.685   11.471   0.7880   12.039   1.0252 -0.5682192 1.293006 
1 1 1   -5   40    3 o   9.5630   0.7211  100.079   12.738  105.257   15.614   89.771   22.029   10.068   0.7754   9.0575   1.2161 1.010879 1.442214 
1 1 1   -5   40    4 o   11.806   0.7946  150.268   18.731  161.773   27.308  140.045   25.741   12.238   1.1157   11.374   1.1315 0.8635015 1.589114 
1 1 1   -5   40    5 o   3.7159   1.0646   10.231   12.240   12.789   18.425   8.2094   16.376   3.9022   1.5602   3.5297   1.4488 0.3724520 2.129122 
1 1 1   -5   40    6 o   10.432   0.8311  118.872   17.340  119.092   24.529  118.653   24.516   10.442   1.1746   10.421   1.1762 0.2052402E-01 1.662243 
1 1 1   -5   40    7 o   9.9355   1.2079  108.626   24.001   0.0000   0.0000  108.626   24.001  ?   ?    9.9355   1.2079      ?      ? 
1 1 1   -5   40    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   40    9 f   2.5413   1.2243 -22.4759   18.473 -22.4759   18.473   0.0000   0.0000   2.5413   1.2243  ?   ?       ?      ? 
1 1 1   -5   40   10 o   6.2734   1.6892   49.498   21.666   49.498   21.666   0.0000   0.0000   6.2734   1.6892  ?   ?       ?      ? 
1 1 1   -5   40   11 o   12.802   0.7948  179.866   20.322  182.436   28.194  177.088   29.318   12.930   1.0902   12.673   1.1567 0.2572718 1.589514 
1 1 1   -5   40   12 o   10.904   0.8855  134.605   19.047  154.206   26.591  113.953   27.294   11.844   1.1226   9.9635   1.3697 1.880073 1.770975 
1 1 1   -5   40   13 o   6.2345   1.2017   49.910   15.492   56.177   21.962   43.703   21.856   6.6698   1.6544   5.7991   1.7433 0.8707590 2.403332 
1 1 1   -5   40   14 o   8.2455   1.0494   81.720   16.865   72.594   23.639   91.179   24.068   7.6288   1.6004   8.8623   1.3579 -1.233510 2.098856 
1 1 1   -5   40   15 o   11.061   0.8862  140.290   19.500  149.263   27.001  130.508   28.193   11.518   1.1721   10.603   1.3295 0.9154425 1.772383 
1 1 1   -5   41    1 f   7.3808   0.9074   58.045   13.395   58.045   13.395   0.0000   0.0000   7.3808   0.9074  ?   ?       ?      ? 
1 1 1   -5   41    2 o   11.158   0.7910  130.715   17.652  130.715   17.652   0.0000   0.0000   11.158   0.7910  ?   ?       ?      ? 
1 1 1   -5   41    3 o   10.248   0.8040  110.462   16.479  110.462   16.479   0.0000   0.0000   10.248   0.8040  ?   ?       ?      ? 
1 1 1   -5   41    4 o   11.126   0.7749  129.802   17.242  129.802   17.242   0.0000   0.0000   11.126   0.7749  ?   ?       ?      ? 
1 1 1   -5   41    5 o   6.3278   0.9289   45.096   11.163   37.994   14.172   56.704   18.118   5.7069   1.2739   6.9487   1.3524 -1.241804 1.857892 
1 1 1   -5   41    6 o   4.3238   1.0077   22.521   10.616   28.477   13.444   12.655   17.302   4.8907   1.3364   3.7569   1.5084 1.133803 2.015302 
1 1 1   -5   41    7 o   6.4145   1.1367   52.112   14.585   48.211   21.129   55.661   20.156   6.1157   1.6772   6.7134   1.5347 -0.5976653 2.273357 
1 1 1   -5   41    8 o   8.3987   1.3743   82.356   23.084   82.356   23.084   0.0000   0.0000   8.3987   1.3743  ?   ?       ?      ? 
1 1 1   -5   41    9 o   7.1570   1.6176   64.863   22.610   64.863   22.610   0.0000   0.0000   7.1570   1.6176  ?   ?       ?      ? 
1 1 1   -5   41   10 o   11.075   1.2116  139.196   26.836  139.196   26.836   0.0000   0.0000   11.075   1.2116  ?   ?       ?      ? 
1 1 1   -4    0    1 f   72.018   1.2143  5214.31  174.667  5293.42  247.047  5135.22  246.988   72.568   1.7043   71.468   1.7303 -0.000000 0.000000 
1 1 1   -4    0    2 o   3.7624   0.7682   17.443   5.0596   14.794   7.1966   20.033   7.1149   3.3553   1.1815   4.1694   0.9823 -0.000000 0.000000 
1 1 1   -4    0    3 o   30.170   0.6644  913.707   40.001  917.509   56.799  909.967   56.343   30.232   0.9414   30.108   0.9377 -0.000000 0.000000 
1 1 1   -4    0    4 o   33.659   0.6864  1136.68   46.118  1149.32   65.522  1124.27   64.923   33.845   0.9698   33.473   0.9716 -0.000000 0.000000 
1 1 1   -4    0    5 o   31.585   0.6558  1000.93   41.343  991.329   58.668  1010.40   58.271   31.433   0.9351   31.736   0.9198 -0.000000 0.000000 
1 1 1   -4    0    6 o   61.859   1.0370  3838.79  128.120  3768.50  181.351  3908.84  181.026   61.291   1.4814   62.427   1.4517 -0.000000 0.000000 
1 1 1   -4    0    7 o   32.888   0.6670  1085.35   43.757  1133.24   61.898  1037.52   61.865   33.617   0.9222   32.158   0.9638 -0.000000 0.000000 
1 1 1   -4    0    8 o  110.192   1.7333 12202.65  381.550 12280.68  539.521 12124.58  539.666  110.547   2.4429  109.837   2.4594 -0.000000 0.000000 
1 1 1   -4    0    9 o   56.830   0.9723  3239.09  110.360  3178.14  155.696  3300.64  156.452   56.291   1.3848   57.370   1.3653 -0.000000 0.000000 
1 1 1   -4    0   10 o   58.872   1.0051  3477.70  118.165  3539.01  166.476  3415.44  167.753   59.398   1.4031   58.346   1.4396 -0.000000 0.000000 
1 1 1   -4    0   11 o   12.615   0.5394  161.007   13.491  164.543   19.044  157.444   19.114   12.758   0.7524   12.473   0.7730 -0.000000 0.000000 
1 1 1   -4    0   12 o   2.0731   0.7790   5.3302   4.8799   9.5618   6.6818   0.4931   7.1439   2.5582   1.1834   1.5879   1.0133 -0.000000 0.000000 
1 1 1   -4    0   13 o   32.831   0.6929  1083.24   45.379  1109.53   63.655  1056.06   64.710   33.241   0.9593   32.422   1.0001 -0.000000 0.000000 
1 1 1   -4    0   14 o   41.028   0.7904  1692.07   64.711  1743.04   91.023  1639.98   92.015   41.659   1.0942   40.398   1.1409 -0.000000 0.000000 
1 1 1   -4    0   15 o   16.246   0.5715  266.173   18.454  266.345   25.698  265.990   26.517   16.253   0.7949   16.238   0.8213 -0.000000 0.000000 
1 1 1   -4    0   16 o   15.129   0.5788  231.233   17.375  233.295   24.054  228.982   25.125   15.204   0.7960   15.053   0.8405 -0.000000 0.000000 
1 1 1   -4    0   17 o   33.294   0.7095  1112.66   47.123  1064.23   66.023  1162.94   67.280   32.552   1.0163   34.036   0.9902 -0.000000 0.000000 
1 1 1   -4    0   18 o   31.374   0.6939  987.933   43.433  976.013   60.707  1000.43   62.167   31.181   0.9756   31.568   0.9868 -0.000000 0.000000 
1 1 1   -4    0   19 o  138.093   2.1666 19253.98  597.699 19097.14  844.289 19411.55  846.263  137.525   3.0731  138.662   3.0549 -0.000000 0.000000 
1 1 1   -4    0   20 o   5.4297   1.0443   35.504   9.7968   37.358   13.435   33.399   14.316   5.6798   1.3637   5.1795   1.5819 -0.000000 0.000000 
1 1 1   -4    0   21 o   11.704   0.9419  139.714   21.719   0.0000   0.0000  139.714   21.719   11.704   0.9419   11.704   0.9419 -0.000000 0.000000 
1 1 1   -4    0   22 o   40.024   1.1381  1607.31   90.937   0.0000   0.0000  1607.31   90.937   40.024   1.1381   40.024   1.1381 -0.000000 0.000000 
1 1 1   -4    0   23 o   20.101   0.9223  406.848   36.900   0.0000   0.0000  406.848   36.900   20.101   0.9223   20.101   0.9223 -0.000000 0.000000 
1 1 1   -4    0   24 o   80.327   1.8645  6482.19  299.180  6482.19  299.180   0.0000   0.0000   80.327   1.8645   80.327   1.8645 -0.000000 0.000000 
1 1 1   -4    0   25 o   43.368   1.1761  1887.13  101.843  1887.13  101.843   0.0000   0.0000   43.368   1.1761   43.368   1.1761 -0.000000 0.000000 
1 1 1   -4    0   26 o   24.356   0.9571  596.521   46.459  596.521   46.459   0.0000   0.0000   24.356   0.9571   24.356   0.9571 -0.000000 0.000000 
1 1 1   -4    0   27 o   2.5439   1.1429   1.9193   12.559   2.4625   19.174   1.5111   16.621   2.6502   1.6785   2.4376   1.5515 -0.000000 0.000000 
1 1 1   -4    0   28 o   42.414   0.8419  1805.58   71.269  1770.59   99.316  1842.72  102.331   41.991   1.1847   42.838   1.1965 -0.000000 0.000000 
1 1 1   -4    0   29 o   41.811   0.8372  1755.22   69.861  1726.91   97.276  1785.37  100.394   41.463   1.1752   42.158   1.1928 -0.000000 0.000000 
1 1 1   -4    0   30 o   25.497   0.7082  652.975   35.944  626.309   49.376  683.040   52.428   24.943   0.9933   26.051   1.0097 -0.000000 0.000000 
1 1 1   -4    0   31 f   9.7491   0.9805  100.228   17.918   92.313   24.034  110.131   26.883   9.2970   1.3826   10.201   1.3908 -0.000000 0.000000 
1 1 1   -4    0   32 o   14.843   0.7590  224.482   22.142  224.783   29.849  224.113   33.016   14.869   1.0146   14.817   1.1292 -0.000000 0.000000 
1 1 1   -4    0   33 o   4.0365   1.4556   24.194   15.111   28.399   19.960   18.549   23.128   4.3831   2.0445   3.6900   2.0724 -0.000000 0.000000 
1 1 1   -4    0   34 o   28.592   0.7298  822.844   41.544  811.879   56.997  835.272   60.681   28.393   1.0066   28.791   1.0571 -0.000000 0.000000 
1 1 1   -4    0   35 o   17.143   0.7423  301.107   24.933  321.388   33.622  276.326   37.166   17.821   0.9495   16.465   1.1412 -0.000000 0.000000 
1 1 1   -4    0   36 o   8.8029   1.0915   84.144   17.157   69.561   23.116  102.031   25.601   7.8211   1.6841   9.7847   1.3891 -0.000000 0.000000 
1 1 1   -4    0   37 o   6.1795   1.3798   52.859   16.566   69.182   21.762   30.367   25.546   7.8642   1.5568   4.4949   2.2785 -0.000000 0.000000 
1 1 1   -4    0   38 o   21.804   0.7254  481.707   31.317  487.511   42.405  474.743   46.449   21.963   0.9697   21.645   1.0791 -0.000000 0.000000 
1 1 1   -4    0   39 o   34.657   0.7867  1209.05   54.309  1129.14   74.481  1299.78   79.361   33.433   1.1167   35.881   1.1083 -0.000000 0.000000 
1 1 1   -4    0   40 o   45.879   1.2537  2128.48  114.843  2128.48  114.843   0.0000   0.0000   45.879   1.2537   45.879   1.2537 -0.000000 0.000000 
1 1 1   -4    0   41 o   10.625   0.9323  116.070   19.461  116.070   19.461   0.0000   0.0000   10.625   0.9323   10.625   0.9323 -0.000000 0.000000 
1 1 1   -4    0   42 o   9.2373   1.7169   95.024   28.500   95.024   28.500   0.0000   0.0000   9.2373   1.7169   9.2373   1.7169 -0.000000 0.000000 
1 1 1   -4    0   43 o   20.379   1.0942  422.686   44.302  422.686   44.302   0.0000   0.0000   20.379   1.0942   20.379   1.0942 -0.000000 0.000000 
1 1 1   -4    0   44 o   21.153   1.0094  454.383   42.481  454.383   42.481   0.0000   0.0000   21.153   1.0094   21.153   1.0094 -0.000000 0.000000 
1 1 1   -4    0   45 o   6.9666   2.0184   60.766   24.403   60.766   24.403   0.0000   0.0000   6.9666   2.0184   6.9666   2.0184 -0.000000 0.000000 
1 1 1   -4    0   46 o   7.1171   1.9690   62.754   24.240   62.754   24.240   0.0000   0.0000   7.1171   1.9690   7.1171   1.9690 -0.000000 0.000000 
1 1 1   -4    0   47 o   3.3577   1.7947   17.060   16.457   17.060   16.457   0.0000   0.0000   3.3577   1.7947   3.3577   1.7947 -0.000000 0.000000 
1 1 1   -4    0   48 o   6.8976   1.4585   54.764   17.701   54.764   17.701   0.0000   0.0000   6.8976   1.4585   6.8976   1.4585 -0.000000 0.000000 
1 1 1   -4    0   49 o   2.6132   1.5797   7.5121   15.158   7.5121   15.158   0.0000   0.0000   2.6132   1.5797   2.6132   1.5797 -0.000000 0.000000 
1 1 1   -4    0   50 f   3.4879   1.7921   19.265   15.925   19.265   15.925   0.0000   0.0000   3.4879   1.7921   3.4879   1.7921 -0.000000 0.000000 
1 1 1   -4    0   51 o   2.7428   1.6039   10.367   14.686   10.367   14.686   0.0000   0.0000   2.7428   1.6039   2.7428   1.6039 -0.000000 0.000000 
1 1 1   -4    0   52 o   2.0022   1.3373  -3.3537   14.691  -3.3537   14.691   0.0000   0.0000   2.0022   1.3373   2.0022   1.3373 -0.000000 0.000000 
1 1 1   -4    0   53 o   2.1246   1.3833   0.6304   14.211   0.6304   14.211   0.0000   0.0000   2.1246   1.3833   2.1246   1.3833 -0.000000 0.000000 
1 1 1   -4    1    1 o   50.362   0.6539  2541.43   65.867  2539.55   93.059  2543.33   93.241   50.344   0.9242   50.381   0.9254 -0.3731155E-01 1.307864 
1 1 1   -4    1    2 o   34.095   0.5096  1163.99   34.744  1188.07   49.075  1139.79   49.196   34.449   0.7123   33.741   0.7290 0.7081528 1.019234 
1 1 1   -4    1    3 o   41.391   0.5575  1715.54   46.145  1744.67   65.222  1686.34   65.297   41.743   0.7812   41.039   0.7956 0.7046242 1.115000 
1 1 1   -4    1    4 o  104.530   1.1690 10980.81  244.379 11099.66  345.543 10861.86  345.665  105.099   1.6439  103.962   1.6625 1.137650 2.337986 
1 1 1   -4    1    5 f   7.0546   0.3518   49.811   4.9599   47.456   7.0096   52.172   7.0192   6.8875   0.5089   7.2218   0.4860 -0.3342853 0.7036476 
1 1 1   -4    1    6 o   97.337   1.0888  9504.05  211.934  9328.21  299.660  9680.03  299.781   96.433   1.5537   98.240   1.5258 -1.807098 2.177608 
1 1 1   -4    1    7 o   95.061   1.0647  9060.45  202.427  9030.59  286.266  9090.31  286.285   94.904   1.5082   95.218   1.5033 -0.3140640 2.129463 
1 1 1   -4    1    8 o   24.013   0.4071  576.908   19.546  561.921   27.617  591.950   27.668   23.700   0.5826   24.325   0.5687 -0.6252632 0.8141724 
1 1 1   -4    1    9 o   78.847   0.9018  6229.58  142.204  6152.65  201.094  6306.52  201.120   78.359   1.2832   79.335   1.2675 -0.9756699 1.803645 
1 1 1   -4    1   10 o   52.157   0.6442  2723.64   67.200  2719.21   95.040  2728.06   95.030   52.115   0.9118   52.199   0.9103 -0.8490372E-01 1.288418 
1 1 1   -4    1   11 o   68.841   0.8075  4751.83  111.180  4758.56  157.247  4745.11  157.217   68.890   1.1413   68.792   1.1427 0.9765625E-01 1.615022 
1 1 1   -4    1   12 o   17.907   0.3921  320.956   14.043  321.453   19.829  320.456   19.891   17.921   0.5532   17.893   0.5558 0.2787781E-01 0.7842270 
1 1 1   -4    1   13 o   9.1218   0.3928   83.301   7.1657   83.356   10.148   83.246   10.120   9.1248   0.5561   9.1188   0.5549 0.5994797E-02 0.7855552 
1 1 1   -4    1   14 o   19.267   0.4061  371.693   15.649  373.190   22.155  370.202   22.106   19.306   0.5738   19.228   0.5748 0.7747269E-01 0.8121958 
1 1 1   -4    1   15 o   31.141   0.4807  971.288   29.940  973.157   42.352  969.422   42.332   31.171   0.6793   31.111   0.6803 0.5995369E-01 0.9614403 
1 1 1   -4    1   16 f   23.625   0.4344  558.844   20.524  556.287   29.007  561.407   29.044   23.571   0.6153   23.679   0.6133 -0.1083126 0.8687565 
1 1 1   -4    1   17 o   40.404   0.5566  1635.21   44.975  1622.85   63.633  1647.54   63.574   40.251   0.7905   40.557   0.7838 -0.3056259 1.113161 
1 1 1   -4    1   18 o   33.808   0.5060  1144.27   34.210  1120.31   48.361  1168.27   48.401   33.454   0.7228   34.163   0.7084 -0.7092438 1.012056 
1 1 1   -4    1   19 o   17.665   0.4215  312.229   14.891  312.135   21.030  312.323   21.087   17.662   0.5954   17.667   0.5968 -0.5296707E-02 0.8429662 
1 1 1   -4    1   20 o   65.045   0.9769  4292.02  118.901  4103.54  206.557  4385.42  145.408   63.929   1.6155   66.160   1.0989 -2.231075 1.953834 
1 1 1   -4    1   21 o   26.880   0.6721  723.512   36.128  730.659   51.091  716.364   51.095   27.013   0.9457   26.747   0.9552 0.2659111 1.344102 
1 1 1   -4    1   22 o   63.317   1.0917  4022.63  138.242  4052.16  195.601  3993.16  195.407   63.550   1.5389   63.085   1.5488 0.4656525 2.183357 
1 1 1   -4    1   23 o   77.113   1.2773  5961.15  196.990  5961.15  196.990   0.0000   0.0000   77.113   1.2773  ?   ?       ?      ? 
1 1 1   -4    1   24 o   20.237   0.6239  410.077   25.252  411.345   35.773  408.818   35.650   20.268   0.8825   20.206   0.8822 0.6234741E-01 1.247821 
1 1 1   -4    1   25 o   68.639   1.1566  4733.09  158.770  4771.62  224.653  4694.65  224.417   68.919   1.6298   68.359   1.6415 0.5603714 2.313161 
1 1 1   -4    1   26 o   21.955   0.5840  488.388   24.035  466.151   41.597  499.532   29.448   21.570   0.9643   22.340   0.6591 -0.7703838 1.167971 
1 1 1   -4    1   27 o   54.084   0.6907  2931.41   74.705  2912.81  105.647  2950.01  105.651   53.912   0.9798   54.256   0.9736 -0.3439026 1.381301 
1 1 1   -4    1   28 o   34.275   0.5375  1176.41   36.838  1151.25   51.835  1202.09   52.363   33.905   0.7644   34.646   0.7557 -0.7411346 1.074904 
1 1 1   -4    1   29 o   44.924   0.6141  2022.91   55.169  2045.16   78.023  2000.65   78.020   45.172   0.8636   44.677   0.8732 0.4953346 1.228102 
1 1 1   -4    1   30 o   17.840   0.5038  319.038   17.968  311.173   25.573  326.707   25.252   17.622   0.7256   18.058   0.6992 -0.4358292 1.007658 
1 1 1   -4    1   31 o   19.894   0.4939  396.659   19.652  397.779   27.811  395.542   27.774   19.922   0.6980   19.866   0.6990 0.5614281E-01 0.9878343 
1 1 1   -4    1   32 o   17.222   0.5051  297.437   17.396  299.224   24.616  295.655   24.588   17.273   0.7125   17.170   0.7160 0.1035614 1.010147 
1 1 1   -4    1   33 o   25.869   0.5021  671.805   25.955  706.736   36.734  636.982   36.678   26.544   0.6920   25.195   0.7279 1.348061 1.004294 
1 1 1   -4    1   34 o   28.456   0.5125  812.556   29.167  814.526   41.259  810.588   41.237   28.491   0.7241   28.422   0.7254 0.6914139E-01 1.024962 
1 1 1   -4    1   35 f   26.317   0.5065  695.418   26.653  712.594   37.706  678.264   37.682   26.643   0.7076   25.991   0.7249 0.6521721 1.013016 
1 1 1   -4    1   36 o   33.194   0.5403  1107.03   35.868  1121.76   50.826  1092.42   50.625   33.415   0.7605   32.974   0.7677 0.4412231 1.080600 
1 1 1   -4    1   37 f   34.118   0.5476  1170.47   37.363  1166.57   52.919  1174.35   52.761   34.060   0.7768   34.175   0.7719 -0.1145363 1.095142 
1 1 1   -4    1   38 o   19.407   0.5082  379.116   19.693  401.493   27.749  356.409   27.952   19.988   0.6941   18.825   0.7424 1.162321 1.016367 
1 1 1   -4    1   39 o   34.738   0.5557  1214.97   38.600  1186.89   54.488  1243.27   54.691   34.333   0.7935   35.143   0.7781 -0.8107414 1.111369 
1 1 1   -4    1   40 o   26.355   0.6192  700.150   31.138  702.580   52.627  698.841   38.625   26.356   0.9984   26.354   0.7328 0.1394272E-02 1.238447 
1 1 1   -4    1   41 o   29.697   0.7510  888.085   44.606   0.0000   0.0000  888.085   44.606  ?   ?    29.697   0.7510      ?      ? 
1 1 1   -4    1   42 o   12.878   0.9053  170.720   23.120  191.597   32.262  148.677   33.150   13.715   1.1762   12.041   1.3766 1.674011 1.810609 
1 1 1   -4    1   43 o   23.507   0.7614  562.556   35.798  567.745   50.700  557.396   50.554   23.617   1.0734   23.398   1.0803 0.2189007 1.522900 
1 1 1   -4    1   44 o   14.999   1.0760  229.438   32.277  229.438   32.277   0.0000   0.0000   14.999   1.0760  ?   ?       ?      ? 
1 1 1   -4    1   45 o   5.1222   1.2209   24.538   15.908   8.3239   22.739   40.080   22.263   4.1791   1.7103   6.0653   1.7429 -1.886152 2.441889 
1 1 1   -4    1   46 o   8.7937   0.9548   82.553   15.338   84.154   18.882   79.446   26.299   9.0538   1.0427   8.5336   1.5997 0.5201540 1.909508 
1 1 1   -4    1   47 f   9.4088   0.7576   92.699   13.736  123.307   19.757   64.056   19.112   10.978   0.8998   7.8392   1.2190 3.139186 1.515109 
1 1 1   -4    1   48 o   6.7730   0.9089   49.322   12.023   45.217   17.322   53.138   16.701   6.4150   1.3902   7.1310   1.1711 -0.7159562 1.817732 
1 1 1   -4    1   49 o   7.9439   0.7945   66.170   12.621   64.725   17.864   67.610   17.833   7.8528   1.1374   8.0351   1.1097 -0.1822524 1.589089 
1 1 1   -4    1   50 o   8.6359   0.7322   78.586   12.604   83.807   17.586   73.071   18.073   8.9526   0.9822   8.3192   1.0862 0.6334438 1.464417 
1 1 1   -4    1   51 o   13.931   0.5709  201.587   15.884  189.900   22.498  213.202   22.429   13.512   0.8325   14.350   0.7815 -0.8379536 1.141863 
1 1 1   -4    1   52 o   6.1501   0.9322   44.059   11.445   58.358   16.011   29.116   16.368   7.3475   1.0895   4.9528   1.5130 2.394674 1.864492 
1 1 1   -4    1   53 o   5.7369   0.9831   39.555   11.386   29.078   16.081   50.088   16.123   4.8888   1.5007   6.5850   1.2703 -1.696153 1.966159 
1 1 1   -4    2    1 o   89.106   1.0266  7974.30  182.955  7975.49  258.596  7973.11  258.880   89.112   1.4510   89.099   1.4528 0.1379395E-01 2.053244 
1 1 1   -4    2    2 o   47.847   0.6227  2292.90   59.582  2314.37   84.224  2271.40   84.300   48.071   0.8760   47.622   0.8851 0.4491501 1.245310 
1 1 1   -4    2    3 o   51.149   0.6440  2620.17   65.882  2619.13   93.117  2621.21   93.226   51.139   0.9104   51.159   0.9111 -0.2020645E-01 1.288048 
1 1 1   -4    2    4 o   4.5281   0.4007   20.801   3.5611   25.195   5.0100   16.314   5.0628   5.0185   0.4992   4.0378   0.6269 0.9806819 0.8013678 
1 1 1   -4    2    5 o   70.548   0.8184  4986.31  115.472  4925.44  163.214  5047.31  163.391   70.116   1.1639   70.980   1.1510 -0.8635788 1.636871 
1 1 1   -4    2    6 o   51.130   0.6287  2616.73   64.285  2602.60   90.814  2630.93   91.012   50.991   0.8905   51.268   0.8876 -0.2769051 1.257308 
1 1 1   -4    2    7 o   60.856   0.7212  3707.88   87.776  3710.56  124.098  3705.20  124.170   60.878   1.0192   60.834   1.0206 0.4401016E-01 1.442358 
1 1 1   -4    2    8 o   31.887   0.4636  1017.36   29.563  1032.94   41.778  1001.74   41.838   32.131   0.6501   31.642   0.6611 0.4892445 0.9272118 
1 1 1   -4    2    9 o   28.097   0.4390  789.850   24.665  798.102   34.879  781.595   34.885   28.244   0.6175   27.950   0.6241 0.2937469 0.8779027 
1 1 1   -4    2   10 o   53.767   0.6603  2894.88   70.998  2930.48  100.420  2859.30  100.393   54.098   0.9281   53.436   0.9394 0.6619301 1.320552 
1 1 1   -4    2   11 o   2.9791   0.5920   9.1585   3.7273   11.024   5.1323   7.0760   5.4221   3.2534   0.7954   2.7048   0.8770 0.5486224 1.184014 
1 1 1   -4    2   12 o   52.703   0.6554  2785.11   69.082  2808.56   97.712  2761.69   97.682   52.926   0.9231   52.481   0.9306 0.4446373 1.310802 
1 1 1   -4    2   13 o   5.4211   0.4652   29.452   5.0384   30.975   7.1319   27.935   7.1189   5.5613   0.6412   5.2809   0.6740 0.2804055 0.9303066 
1 1 1   -4    2   14 o   26.840   0.4491  721.851   24.086  756.930   34.102  686.933   34.024   27.492   0.6202   26.188   0.6496 1.303850 0.8981221 
1 1 1   -4    2   15 o   6.6546   0.4549   44.380   6.0468   46.987   8.5573   41.781   8.5455   6.8502   0.6246   6.4590   0.6615 0.3911490 0.9098027 
1 1 1   -4    2   16 o   32.970   0.4958  1088.83   32.691  1086.14   46.286  1091.51   46.179   32.929   0.7028   33.011   0.6995 -0.8163452E-01 0.9915465 
1 1 1   -4    2   17 o   28.756   0.4682  827.820   26.930  828.929   38.128  826.717   38.041   28.775   0.6625   28.737   0.6619 0.3837585E-01 0.9364988 
1 1 1   -4    2   18 o   38.082   0.5392  1451.99   41.058  1481.54   58.109  1422.53   58.022   38.469   0.7553   37.695   0.7696 0.7747002 1.078309 
1 1 1   -4    2   19 o   6.2514   0.5478   39.117   6.8480   39.346   9.7804   38.896   9.5914   6.2694   0.7800   6.2335   0.7693 0.3586864E-01 1.095587 
1 1 1   -4    2   20 f   45.965   0.7424  2103.76   64.337  2153.93  112.092  2079.11   78.567   46.359   1.2090   45.571   0.8620 0.7872238 1.484817 
1 1 1   -4    2   21 o   92.421   1.4980  8598.95  276.865  8444.17  391.681  8753.51  391.411   91.584   2.1384   93.258   2.0985 -1.673920 2.996083 
1 1 1   -4    2   22 o   65.564   1.1218  4313.90  147.099  4301.64  208.157  4326.13  207.902   65.471   1.5897   65.658   1.5832 -0.1870270 2.243588 
1 1 1   -4    2   23 o   77.721   1.2813  6055.86  199.165  6055.86  199.165   0.0000   0.0000   77.721   1.2813  ?   ?       ?      ? 
1 1 1   -4    2   24 o   39.606   0.7849  1572.15   62.162  1611.66   87.999  1532.80   87.820   40.103   1.0972   39.108   1.1228 0.9953461 1.569844 
1 1 1   -4    2   25 o   26.982   0.6709  729.117   36.201  732.440   51.696  725.920   50.711   27.042   0.9558   26.922   0.9418 0.1199989 1.341878 
1 1 1   -4    2   26 o   16.753   0.5916  281.534   18.595  279.799   32.473  282.381   22.682   16.711   0.9716   16.796   0.6752 -0.8556175E-01 1.183208 
1 1 1   -4    2   27 o   30.867   0.5112  953.917   31.556  957.046   44.707  950.809   44.548   30.918   0.7230   30.817   0.7228 0.1009007 1.022323 
1 1 1   -4    2   28 o   7.8267   0.7181   61.375   11.208   60.848   15.248   61.995   16.531   7.7910   0.9786   7.8625   1.0513 -0.7154131E-01 1.436249 
1 1 1   -4    2   29 o   67.736   0.8164  4607.66  110.587  4540.82  156.393  4674.49  156.394   67.242   1.1629   68.229   1.1461 -0.9867020 1.632757 
1 1 1   -4    2   30 o   50.064   0.6575  2515.06   65.836  2518.63   93.145  2511.50   93.068   50.100   0.9296   50.029   0.9301 0.7103729E-01 1.315027 
1 1 1   -4    2   31 o   30.707   0.5194  945.279   31.894  961.598   45.238  929.151   44.974   30.971   0.7303   30.443   0.7387 0.5278816 1.038741 
1 1 1   -4    2   32 o   22.883   0.4924  525.151   22.528  507.407   31.776  543.081   31.943   22.494   0.7063   23.273   0.6863 -0.7791424 0.9848191 
1 1 1   -4    2   33 o   4.6305   1.0177   21.364   10.621   15.444   15.085   27.184   14.958   4.1566   1.4624   5.1045   1.4157 -0.9479151 2.035356 
1 1 1   -4    2   34 o   20.071   0.4966  404.150   19.934  409.460   28.232  398.871   28.151   20.203   0.6987   19.939   0.7059 0.2636204 0.9932454 
1 1 1   -4    2   35 o   21.814   0.4977  477.789   21.708  467.751   30.747  487.765   30.653   21.585   0.7123   22.044   0.6953 -0.4589844 0.9953497 
1 1 1   -4    2   36 f   13.249   0.5552  176.398   14.711  174.056   20.827  178.730   20.782   13.160   0.7913   13.337   0.7791 -0.1765404 1.110444 
1 1 1   -4    2   37 o   31.350   0.5329  988.092   33.411  992.696   47.210  983.473   47.290   31.424   0.7512   31.276   0.7560 0.1473904 1.065756 
1 1 1   -4    2   38 o   12.243   0.5900  150.965   14.426  140.564   20.218  161.753   20.591   11.811   0.8559   12.675   0.8123 -0.8637552 1.179965 
1 1 1   -4    2   39 o   23.423   0.6056  551.293   27.132  559.212   45.738  546.994   33.703   23.526   0.9721   23.321   0.7226 0.2046566 1.211237 
1 1 1   -4    2   40 o   27.747   0.5905  776.405   29.011  775.341   56.000  776.795   33.917   27.682   1.0115   27.812   0.6098 -0.1291676 1.181045 
1 1 1   -4    2   41 o   12.456   1.1125  157.558   27.713   0.0000   0.0000  157.558   27.713  ?   ?    12.456   1.1125      ?      ? 
1 1 1   -4    2   42 o   20.358   0.7607  420.984   30.968  413.563   43.836  428.378   43.754   20.176   1.0864   20.540   1.0651 -0.3644619 1.521371 
1 1 1   -4    2   43 o   19.406   1.0901  383.566   42.308   0.0000   0.0000  383.566   42.308  ?   ?    19.406   1.0901      ?      ? 
1 1 1   -4    2   44 o   13.116   0.8469  176.956   22.067  182.864   29.859  169.846   32.755   13.379   1.1159   12.853   1.2742 0.5261984 1.693771 
1 1 1   -4    2   45 o   9.9861   0.9538  103.527   18.968   92.012   26.584  115.472   27.074   9.4022   1.4137   10.570   1.2807 -1.167916 1.907533 
1 1 1   -4    2   46 o   6.0259   1.1376   37.464   13.807   28.222   17.427   53.042   22.626   5.1272   1.5601   6.9245   1.6560 -1.797305 2.275186 
1 1 1   -4    2   47 o   4.5664   1.0067   19.922   11.512   36.008   16.181   3.4358   16.382   5.7281   1.4196   3.4047   1.4276 2.323402 2.013323 
1 1 1   -4    2   48 o   5.7136   1.0276   36.069   11.787   40.051   17.064   32.436   16.299   6.0154   1.4379   5.4118   1.4685 0.6035995 2.055254 
1 1 1   -4    2   49 o   11.278   0.6315  131.101   14.242  134.460   20.285  127.835   20.001   11.423   0.8879   11.134   0.8982 0.2888117 1.263012 
1 1 1   -4    2   50 o   5.1702   1.0315   30.412   11.142   28.818   15.866   31.963   15.652   5.0390   1.4781   5.3014   1.4392 -0.2624550 2.063055 
1 1 1   -4    2   51 o   7.6268   0.8008   62.577   12.169   68.863   17.295   56.413   17.125   8.0321   1.0766   7.2215   1.1857 0.8106689 1.601559 
1 1 1   -4    2   52 f   8.3645   0.8168   79.481   12.251  115.094   17.560   45.704   17.101   10.477   0.8380   6.2521   1.4022 4.224690 1.633514 
1 1 1   -4    2   53 o   3.9079   0.9914   14.409   10.955   27.496   15.298   0.6380   15.693   4.7710   1.4637   3.0448   1.3375 1.726275 1.982715 
1 1 1   -4    3    1 o   31.492   0.5006  992.674   31.526  1003.02   44.532  982.278   44.636   31.657   0.7033   31.328   0.7124 0.3294048 1.001113 
1 1 1   -4    3    2 o   40.408   0.5592  1634.57   45.190  1611.54   63.929  1657.58   63.888   40.123   0.7967   40.693   0.7850 -0.5697708 1.118428 
1 1 1   -4    3    3 o   60.564   0.7332  3674.05   88.812  3658.96  125.531  3689.18  125.666   60.440   1.0385   60.689   1.0353 -0.2493172 1.466409 
1 1 1   -4    3    4 o   66.858   0.7849  4477.54  104.947  4411.05  148.229  4544.36  148.608   66.359   1.1169   67.356   1.1032 -0.9967270 1.569819 
1 1 1   -4    3    5 f   64.859   0.7628  4212.75   98.943  4230.05  139.796  4195.38  140.057   64.992   1.0755   64.725   1.0819 0.2674942 1.525533 
1 1 1   -4    3    6 o   10.213   0.3467  104.333   7.0695   96.312   9.9016  112.674   10.097   9.8124   0.5045   10.613   0.4757 -0.8009825 0.6934150 
1 1 1   -4    3    7 o   66.076   0.7722  4372.11  102.048  4384.33  144.252  4359.87  144.383   66.169   1.0900   65.983   1.0941 0.1851730 1.544405 
1 1 1   -4    3    8 o   34.067   0.4812  1161.54   32.773  1118.68   46.316  1204.52   46.380   33.437   0.6926   34.697   0.6684 -1.259888 0.9624860 
1 1 1   -4    3    9 o   32.521   0.4720  1058.25   30.703  1061.29   43.411  1055.21   43.429   32.568   0.6665   32.474   0.6687 0.9352112E-01 0.9440963 
1 1 1   -4    3   10 o   36.325   0.5060  1321.18   36.743  1275.97   51.979  1366.33   51.946   35.703   0.7279   36.947   0.7030 -1.243793 1.011954 
1 1 1   -4    3   11 o   34.306   0.4934  1178.43   33.855  1168.90   47.909  1187.93   47.847   34.167   0.7011   34.444   0.6946 -0.2774506 0.9868863 
1 1 1   -4    3   12 o   50.303   0.6338  2537.58   63.756  2480.74   90.181  2594.38   90.148   49.738   0.9066   50.868   0.8861 -1.129601 1.267686 
1 1 1   -4    3   13 o   38.647   0.5339  1496.86   41.271  1500.16   58.395  1493.57   58.336   38.690   0.7547   38.604   0.7556 0.8511353E-01 1.067886 
1 1 1   -4    3   14 o   49.524   0.6311  2459.89   62.505  2425.72   88.449  2493.98   88.343   49.179   0.8993   49.868   0.8858 -0.6894226 1.262233 
1 1 1   -4    3   15 o   21.123   0.4198  446.976   17.717  422.804   25.034  471.230   25.077   20.549   0.6091   21.696   0.5779 -1.146261 0.8396638 
1 1 1   -4    3   16 o   25.307   0.4445  641.276   22.496  651.296   31.838  631.286   31.789   25.505   0.6242   25.109   0.6330 0.3953056 0.8889784 
1 1 1   -4    3   17 o   36.904   0.5283  1363.79   38.985  1393.82   55.209  1333.93   55.058   37.310   0.7399   36.498   0.7543 0.8113098 1.056553 
1 1 1   -4    3   18 o   22.461   0.4356  504.849   19.566  502.939   27.659  506.763   27.682   22.418   0.6169   22.503   0.6151 -0.8510780E-01 0.8711136 
1 1 1   -4    3   19 o   38.331   0.6752  1481.55   48.466  1442.89   84.496  1500.50   59.167   37.945   1.1134   38.717   0.7641 -0.7716141 1.350361 
1 1 1   -4    3   20 o   9.7708   0.5829   97.850   10.542   89.394   18.462  101.940   12.840   9.4481   0.9770   10.094   0.6361 -0.6453753 1.165831 
1 1 1   -4    3   21 o   45.640   0.7520  2093.86   64.353  2065.34  112.287  2107.81   78.530   45.395   1.2368   45.886   0.8557 -0.4912605 1.503947 
1 1 1   -4    3   22 o   29.661   0.9941  881.016   58.973  881.016   58.973   0.0000   0.0000   29.661   0.9941  ?   ?       ?      ? 
1 1 1   -4    3   23 o   62.589   1.0760  3924.64  134.688  3924.64  134.688   0.0000   0.0000   62.589   1.0760  ?   ?       ?      ? 
1 1 1   -4    3   24 o   30.270   0.7018  917.055   42.485  917.055   42.485   0.0000   0.0000   30.270   0.7018  ?   ?       ?      ? 
1 1 1   -4    3   25 o   42.344   0.8200  1797.14   69.441  1815.80   98.657  1778.81   97.758   42.562   1.1590   42.126   1.1603 0.4358215 1.639982 
1 1 1   -4    3   26 o   37.123   0.6694  1383.53   46.832  1372.59   81.027  1389.02   57.389   37.001   1.0949   37.246   0.7704 -0.2448997 1.338804 
1 1 1   -4    3   27 o   57.655   0.8880  3367.32   96.292  3243.74  165.925  3430.08  118.241   56.812   1.4603   58.497   1.0107 -1.684715 1.775913 
1 1 1   -4    3   28 o   75.210   0.8915  5680.48  134.063  5541.91  189.592  5819.04  189.595   74.288   1.2761   76.131   1.2452 -1.842430 1.782923 
1 1 1   -4    3   29 o   22.709   0.4937  516.514   22.422  524.229   31.862  508.944   31.560   22.877   0.6964   22.541   0.7000 0.3361607 0.9874097 
1 1 1   -4    3   30 o   30.304   0.5162  920.295   31.285  925.467   44.325  915.161   44.162   30.389   0.7293   30.219   0.7307 0.1697979 1.032372 
1 1 1   -4    3   31 o   9.7003   0.6571   94.571   12.719  102.507   18.075   86.785   17.902   10.105   0.8943   9.2953   0.9630 0.8099813 1.314207 
1 1 1   -4    3   32 o   38.364   0.5689  1477.70   43.624  1535.44   61.778  1420.28   61.611   39.114   0.7897   37.614   0.8190 1.500584 1.137717 
1 1 1   -4    3   33 o   40.990   0.5892  1688.00   48.300  1715.99   68.388  1660.15   68.225   41.331   0.8273   40.650   0.8392 0.6807556 1.178424 
1 1 1   -4    3   34 o   41.445   0.5928  1725.75   49.134  1704.68   69.518  1746.77   69.455   41.191   0.8439   41.699   0.8328 -0.5079117 1.185612 
1 1 1   -4    3   35 o   4.6708   1.0156   21.688   10.712   29.319   15.247   14.249   15.053   5.2816   1.4149   4.0599   1.4573 1.221773 2.031192 
1 1 1   -4    3   36 o   13.931   0.5377  194.946   14.981  194.275   21.029  195.638   21.348   13.907   0.7561   13.955   0.7649 -0.4798698E-01 1.075468 
1 1 1   -4    3   37 o   7.3034   0.8136   54.042   11.880   54.899   16.672   53.158   16.934   7.3637   1.1320   7.2431   1.1689 0.1206698 1.627242 
1 1 1   -4    3   38 o   21.000   0.5983  441.283   24.057  454.713   40.619  434.026   29.857   21.223   0.9570   20.777   0.7185 0.4454021 1.196662 
1 1 1   -4    3   39 f   3.1317   0.9386  -0.3697   10.628 -20.8408   19.711   8.0209   12.619   2.8506   1.3419   3.4128   1.3127 -0.5621688 1.877221 
1 1 1   -4    3   40 o   17.287   0.6146  294.946   20.513  325.938   34.465  277.945   25.527   17.958   0.9596   16.615   0.7682 1.343323 1.229190 
1 1 1   -4    3   41 o   19.208   0.7268  371.422   27.919   0.0000   0.0000  371.422   27.919  ?   ?    19.208   0.7268      ?      ? 
1 1 1   -4    3   42 o   3.9455   1.4750   12.390   15.668   0.0000   0.0000   12.390   15.668  ?   ?    3.9455   1.4750      ?      ? 
1 1 1   -4    3   43 o   22.027   0.7302  490.812   32.080  446.278   43.747  542.620   47.184   20.947   1.0442   23.106   1.0210 -2.159151 1.460441 
1 1 1   -4    3   44 o   3.7128   1.1139  -8.2756   15.679 -28.4985   21.120   16.559   23.404   2.7725   1.3288   4.6531   1.7882 -1.880527 2.227813 
1 1 1   -4    3   45 o   5.5972   1.2277   31.929   16.450   50.053   22.978   12.872   23.562   6.7462   1.7029   4.4482   1.7689 2.297976 2.455343 
1 1 1   -4    3   46 o   6.2557   1.1029   39.362   13.856   25.230   17.477   63.283   22.737   4.8991   1.5731   7.6122   1.5462 -2.713119 2.205779 
1 1 1   -4    3   47 o   14.641   0.6794  222.764   18.833  228.715   23.366  211.729   31.817   14.990   0.7794   14.292   1.1131 0.6975899 1.358844 
1 1 1   -4    3   48 o   9.6681   0.6984   96.492   13.501   99.554   19.250   93.529   18.939   9.8214   0.9800   9.5149   0.9952 0.3064661 1.396760 
1 1 1   -4    3   49 o   11.764   0.6170  142.469   14.511  148.641   20.720  136.528   20.328   12.018   0.8621   11.510   0.8831 0.5081072 1.234092 
1 1 1   -4    3   50 o   5.8434   0.9802   38.894   11.484   28.207   16.189   49.717   16.292   4.9815   1.5010   6.7052   1.2612 -1.723718 1.960479 
1 1 1   -4    3   51 f   4.5882   1.0416   23.416   11.151   31.223   15.925   15.906   15.620   5.1809   1.4692   3.9955   1.4769 1.185420 2.083213 
1 1 1   -4    3   52 o   4.5259   1.0031   23.009   10.790   11.883   15.220   34.251   15.300   3.6613   1.4323   5.3905   1.4049 -1.729214 2.006251 
1 1 1   -4    3   53 o   4.1452   0.9841   18.042   10.767   3.9865   15.358   31.629   15.100   3.1761   1.3590   5.1144   1.4238 -1.938310 1.968241 
1 1 1   -4    4    1 o   39.861   0.5641  1590.50   44.961  1626.92   63.543  1553.98   63.627   40.318   0.7880   39.403   0.8074 0.9149094 1.128202 
1 1 1   -4    4    2 o   53.401   0.6723  2855.15   71.804  2871.14  101.397  2839.07  101.697   53.551   0.9467   53.251   0.9549 0.3004684 1.344657 
1 1 1   -4    4    3 f   70.158   0.8259  4930.66  115.885  4882.83  163.736  4978.66  164.038   69.816   1.1726   70.499   1.1634 -0.6826935 1.651829 
1 1 1   -4    4    4 o  133.732   1.4760 17977.72  394.785 17956.87  558.049 17998.61  558.572  133.655   2.0877  133.810   2.0872 -0.1553802 2.952056 
1 1 1   -4    4    5 o  130.882   1.4406 17212.29  377.095 17179.84  533.031 17244.80  533.555  130.758   2.0382  131.005   2.0364 -0.2475586 2.881199 
1 1 1   -4    4    6 f   39.568   0.5259  1566.81   41.609  1586.31   58.665  1547.07   59.026   39.816   0.7367   39.320   0.7506 0.4960747 1.051712 
1 1 1   -4    4    7 o   59.094   0.7046  3496.59   83.260  3414.09  117.637  3579.40  117.857   58.395   1.0073   59.793   0.9855 -1.398548 1.409207 
1 1 1   -4    4    8 o   38.379   0.5167  1473.95   39.659  1461.97   56.004  1486.01   56.168   38.222   0.7326   38.535   0.7288 -0.3130684 1.033363 
1 1 1   -4    4    9 o   20.658   0.3925  427.232   16.198  404.773   22.901  449.712   22.912   20.114   0.5693   21.201   0.5403 -1.087713 0.7849028 
1 1 1   -4    4   10 o   47.830   0.6057  2291.54   57.941  2285.04   81.963  2298.03   81.919   47.762   0.8580   47.898   0.8551 -0.1358070 1.211389 
1 1 1   -4    4   11 o   39.517   0.5364  1564.49   42.383  1607.32   60.005  1521.85   59.873   40.057   0.7490   38.976   0.7681 1.081219 1.072803 
1 1 1   -4    4   12 o   10.189   0.3919  104.229   7.9532   93.259   11.248  115.199   11.247   9.6511   0.5827   10.728   0.5242 -1.076603 0.7838190 
1 1 1   -4    4   13 o   13.971   0.3868  195.529   10.796  185.479   15.263  205.593   15.273   13.611   0.5607   14.331   0.5329 -0.7198544 0.7735170 
1 1 1   -4    4   14 o   27.835   0.4558  775.899   25.374  778.839   35.941  772.977   35.828   27.888   0.6444   27.783   0.6448 0.1051617 0.9115894 
1 1 1   -4    4   15 o   14.229   0.3992  202.731   11.353  211.548   16.089  193.987   16.023   14.537   0.5534   13.920   0.5755 0.6170435 0.7984092 
1 1 1   -4    4   16 o   42.341   0.5712  1796.24   48.368  1771.33   68.468  1821.05   68.338   42.047   0.8142   42.634   0.8014 -0.5872993 1.142459 
1 1 1   -4    4   17 o   14.438   0.4099  208.646   11.835  204.292   16.785  212.950   16.689   14.288   0.5874   14.588   0.5720 -0.2998991 0.8198997 
1 1 1   -4    4   18 o   55.779   0.6927  3116.92   77.266  3055.45  109.309  3178.30  109.232   55.228   0.9896   56.329   0.9696 -1.101379 1.385442 
1 1 1   -4    4   19 o   81.415   1.1634  6680.41  178.008  6591.40  309.158  6724.55  217.721   80.946   1.9097   81.885   1.3294 -0.9391022 2.326846 
1 1 1   -4    4   20 o   80.288   1.1528  6498.87  173.840  6390.40  302.028  6552.61  212.583   79.730   1.8941   80.846   1.3147 -1.115265 2.305647 
1 1 1   -4    4   21 o   56.401   0.8539  3161.36   90.893  3267.57  158.388  3109.20  110.988   57.082   1.3874   55.720   0.9959 1.362537 1.707829 
1 1 1   -4    4   22 o   78.603   1.2936  6193.04  203.361  6193.04  203.361   0.0000   0.0000   78.603   1.2936  ?   ?       ?      ? 
1 1 1   -4    4   23 o   27.229   0.6762  741.966   36.827  741.966   36.827   0.0000   0.0000   27.229   0.6762  ?   ?       ?      ? 
1 1 1   -4    4   24 o   32.946   0.7367  1086.47   48.540  1086.47   48.540   0.0000   0.0000   32.946   0.7367  ?   ?       ?      ? 
1 1 1   -4    4   25 o   21.813   0.5798  482.498   23.464  459.832   41.390  493.232   28.484   21.425   0.9659   22.200   0.6415 -0.7750778 1.159544 
1 1 1   -4    4   26 o   14.060   0.6029  192.787   15.755  212.044   28.679  184.462   18.856   14.546   0.9858   13.575   0.6945 0.9718075 1.205853 
1 1 1   -4    4   27 o   26.241   0.6022  692.616   29.889  681.164   51.222  698.528   36.804   26.069   0.9824   26.414   0.6967 -0.3454838 1.204391 
1 1 1   -4    4   28 o   33.589   0.5302  1129.89   35.612  1107.18   50.236  1152.83   50.491   33.249   0.7554   33.929   0.7441 -0.6793823 1.060350 
1 1 1   -4    4   29 o   37.007   0.5532  1372.66   40.939  1336.74   57.789  1408.84   58.005   36.520   0.7912   37.494   0.7735 -0.9737816 1.106490 
1 1 1   -4    4   30 o   42.393   0.5952  1803.16   50.444  1744.06   71.468  1861.83   71.209   41.699   0.8570   43.088   0.8263 -1.389442 1.190456 
1 1 1   -4    4   31 o   19.212   0.4970  370.107   19.081  352.721   26.902  387.708   27.069   18.757   0.7171   19.667   0.6882 -0.9102669 0.9939010 
1 1 1   -4    4   32 o   13.780   0.5368  190.507   14.791  196.008   21.025  185.116   20.811   13.977   0.7521   13.582   0.7661 0.3947411 1.073610 
1 1 1   -4    4   33 o   20.433   0.4974  419.300   20.306  402.035   28.925  436.080   28.515   20.016   0.7226   20.850   0.6838 -0.8340664 0.9948291 
1 1 1   -4    4   34 o   22.986   0.4963  530.307   22.808  544.662   32.153  515.767   32.360   23.301   0.6900   22.672   0.7137 0.6290150 0.9926544 
1 1 1   -4    4   35 o   26.765   0.5094  720.612   27.206  667.743   38.563  773.002   38.388   25.781   0.7479   27.748   0.6917 -1.966904 1.018735 
1 1 1   -4    4   36 o   9.1423   0.6809   84.131   12.446   86.604   17.853   81.792   17.359   9.2730   0.9626   9.0116   0.9632 0.2613764 1.361761 
1 1 1   -4    4   37 o   32.493   0.6483  1064.51   40.092  1065.14   68.072  1064.18   49.609   32.459   1.0486   32.528   0.7626 -0.6863785E-01 1.296558 
1 1 1   -4    4   38 o   7.9533   0.8792   61.773   13.560   74.624   22.807   54.748   16.864   8.5584   1.3324   7.3481   1.1475 1.210279 1.758432 
1 1 1   -4    4   39 o   23.792   0.5755  571.035   24.178  568.466   46.835  571.968   28.231   23.714   0.9875   23.870   0.5914 -0.1550579 1.151004 
1 1 1   -4    4   40 o   6.7281   1.0295   45.825   13.853   0.0000   0.0000   45.825   13.853  ?   ?    6.7281   1.0295      ?      ? 
1 1 1   -4    4   41 o   34.062   0.6447  1166.52   43.921   0.0000   0.0000  1166.52   43.921  ?   ?    34.062   0.6447      ?      ? 
1 1 1   -4    4   42 o   16.074   0.7557  260.429   24.296   0.0000   0.0000  260.429   24.296  ?   ?    16.074   0.7557      ?      ? 
1 1 1   -4    4   43 o   24.965   0.7357  632.612   36.684  610.182   50.314  658.068   53.601   24.499   1.0269   25.431   1.0539 -0.9320545 1.471424 
1 1 1   -4    4   44 o   17.016   0.7660  295.392   25.992  292.954   35.364  298.257   38.333   16.952   1.0430   17.079   1.1222 -0.1271572 1.532065 
1 1 1   -4    4   45 o   16.958   0.7678  291.249   26.039  291.249   26.039   0.0000   0.0000   16.958   0.7678  ?   ?       ?      ? 
1 1 1   -4    4   46 o   8.9158   0.9522   86.130   15.480   90.604   19.221   77.871   26.115   9.3951   1.0229   8.4364   1.6064 0.9586611 1.904442 
1 1 1   -4    4   47 f   20.737   0.6292  436.848   24.896  428.920   30.782  451.842   42.332   20.537   0.7494   20.936   1.0110 -0.3990555 1.258451 
1 1 1   -4    4   48 o   7.7781   0.8123   63.290   12.619   65.735   17.648   60.731   18.051   7.9429   1.1109   7.6133   1.1855 0.3295150 1.624648 
1 1 1   -4    4   49 o   4.7814   1.0741   24.809   11.712   19.179   16.468   30.572   16.661   4.3432   1.5279   5.2197   1.5100 -0.8764720 2.148214 
1 1 1   -4    4   50 f   13.752   0.5799  196.054   15.901  212.727   22.443  179.248   22.532   14.362   0.7813   13.143   0.8572 1.219104 1.159870 
1 1 1   -4    4   51 o   15.486   0.5520  248.708   17.073  263.008   24.114  234.335   24.175   15.950   0.7559   15.022   0.8046 0.9271975 1.104038 
1 1 1   -4    4   52 o   4.4580   1.0208   22.555   10.973   12.653   15.737   31.922   15.307   3.7307   1.4573   5.1854   1.4297 -1.454737 2.041514 
1 1 1   -4    4   53 o   4.8689   1.0287   28.835   10.906   23.958   15.393   33.750   15.454   4.4688   1.4792   5.2689   1.4300 -0.8001080 2.057379 
1 1 1   -4    5    1 o   51.204   0.6598  2624.61   67.562  2566.31   95.333  2683.45   95.762   50.632   0.9414   51.776   0.9248 -1.143600 1.319653 
1 1 1   -4    5    2 o   79.880   0.9276  6393.75  148.175  6284.41  209.262  6503.69  209.842   79.194   1.3212   80.566   1.3023 -1.372101 1.855148 
1 1 1   -4    5    3 o   56.718   0.6980  3220.59   79.175  3222.07  111.785  3219.11  112.155   56.731   0.9852   56.705   0.9889 0.2623367E-01 1.395935 
1 1 1   -4    5    4 o   18.442   0.3870  340.134   14.270  329.224   20.009  351.427   20.357   18.141   0.5515   18.743   0.5430 -0.6018295 0.7739596 
1 1 1   -4    5    5 o   21.346   0.3941  455.814   16.822  455.777   23.559  455.853   24.029   21.345   0.5519   21.347   0.5628 -0.1613617E-02 0.7882398 
1 1 1   -4    5    6 f   12.874   0.3540  166.192   9.0938  175.489   12.686  156.365   13.042   13.245   0.4789   12.503   0.5216 0.7428656 0.7080876 
1 1 1   -4    5    7 o   11.336   0.3527  128.538   7.9954  127.838   11.240  129.255   11.376   11.305   0.4971   11.367   0.5004 -0.6244946E-01 0.7053491 
1 1 1   -4    5    8 o   12.271   0.3606  150.748   8.8335  139.285   12.433  162.431   12.552   11.799   0.5269   12.742   0.4925 -0.9430838 0.7212369 
1 1 1   -4    5    9 o   40.553   0.5388  1646.54   43.697  1654.75   61.780  1638.32   61.815   40.654   0.7598   40.451   0.7641 0.2025795 1.077560 
1 1 1   -4    5   10 o   59.450   0.7143  3544.73   84.927  3520.29  120.139  3569.14  120.071   59.244   1.0139   59.655   1.0064 -0.4109344 1.428583 
1 1 1   -4    5   11 o   24.991   0.4281  625.565   21.389  608.537   30.332  642.407   30.166   24.652   0.6152   25.330   0.5955 -0.6778069 0.8561674 
1 1 1   -4    5   12 o   24.118   0.4268  582.567   20.587  576.598   29.198  588.469   29.033   23.995   0.6084   24.242   0.5988 -0.2462692 0.8536624 
1 1 1   -4    5   13 o   24.457   0.4312  599.009   21.087  590.046   29.884  607.898   29.760   24.274   0.6156   24.639   0.6039 -0.3651104 0.8623445 
1 1 1   -4    5   14 o   40.315   0.5502  1628.58   44.357  1647.65   62.813  1609.61   62.647   40.550   0.7745   40.079   0.7815 0.4715042 1.100306 
1 1 1   -4    5   15 o   27.827   0.4599  776.469   25.549  723.284   36.186  829.333   36.077   26.874   0.6733   28.780   0.6268 -1.905617 0.9198472 
1 1 1   -4    5   16 o   58.192   0.7132  3394.97   83.004  3375.97  117.476  3413.90  117.295   58.029   1.0122   58.355   1.0050 -0.3261108 1.426400 
1 1 1   -4    5   17 f   42.754   0.5760  1830.28   49.253  1829.94   69.736  1830.62   69.572   42.750   0.8156   42.758   0.8136 -0.8068085E-02 1.152003 
1 1 1   -4    5   18 o   45.587   0.6024  2081.28   54.903  2153.50   77.719  2009.33   77.571   46.378   0.8379   44.796   0.8658 1.581142 1.204865 
1 1 1   -4    5   19 o   39.745   0.6855  1584.39   51.099  1574.99   89.304  1588.96   62.307   39.647   1.1262   39.843   0.7819 -0.1956787 1.371053 
1 1 1   -4    5   20 o   29.274   0.5981  860.832   32.746  849.382   57.426  866.349   39.862   29.123   0.9859   29.424   0.6774 -0.3005161 1.196183 
1 1 1   -4    5   21 o   76.219   1.0955  5828.24  157.126  5832.03  273.179  5826.36  192.078   76.194   1.7927   76.245   1.2596 -0.5091858E-01 2.190954 
1 1 1   -4    5   22 o   83.067   1.3610  6919.09  226.102  6919.09  226.102   0.0000   0.0000   83.067   1.3610  ?   ?       ?      ? 
1 1 1   -4    5   23 o   87.786   1.4239  7733.12  249.999  7733.12  249.999   0.0000   0.0000   87.786   1.4239  ?   ?       ?      ? 
1 1 1   -4    5   24 o   56.050   0.9998  3146.97  112.078  3146.97  112.078   0.0000   0.0000   56.050   0.9998  ?   ?       ?      ? 
1 1 1   -4    5   25 o   16.856   0.6737  284.326   22.698  297.411   32.677  272.126   31.553   17.230   0.9482   16.481   0.9572 0.7489738 1.347390 
1 1 1   -4    5   26 o   72.803   1.0346  5247.82  143.152  5571.95  247.319  5084.51  175.548   74.420   1.6616   71.187   1.2330 3.233063 2.069149 
1 1 1   -4    5   27 o   14.897   0.6713  238.095   18.214  180.525   30.929  268.659   22.536   13.414   1.1529   16.381   0.6879 -2.967538 1.342535 
1 1 1   -4    5   28 o   17.345   0.4972  301.137   17.243  295.136   24.094  307.438   24.688   17.168   0.7017   17.522   0.7045 -0.3540592 0.9943412 
1 1 1   -4    5   29 o   19.107   0.4902  365.982   18.718  374.501   26.180  357.073   26.773   19.335   0.6770   18.878   0.7091 0.4568424 0.9803892 
1 1 1   -4    5   30 o   10.230   0.6230  105.012   12.747  105.456   17.974  104.562   18.081   10.252   0.8766   10.208   0.8856 0.4391384E-01 1.246059 
1 1 1   -4    5   31 f   23.077   0.4908  533.847   22.652  537.609   32.265  530.190   31.809   23.157   0.6967   22.997   0.6916 0.1599350 0.9816456 
1 1 1   -4    5   32 o   27.906   0.5072  781.366   28.301  758.174   40.030  804.542   40.016   27.491   0.7281   28.321   0.7065 -0.8308315 1.014484 
1 1 1   -4    5   33 o   9.7164   0.6404   94.909   12.368   81.410   17.167  109.478   17.834   8.9953   0.9542   10.438   0.8543 -1.442289 1.280800 
1 1 1   -4    5   34 o   20.394   0.4951  417.394   20.183  435.937   28.656  399.142   28.430   20.845   0.6874   19.943   0.7128 0.9015465 0.9902267 
1 1 1   -4    5   35 o   15.192   0.5270  231.923   16.003  223.338   22.594  240.565   22.670   14.908   0.7578   15.475   0.7325 -0.5667391 1.053912 
1 1 1   -4    5   36 o   14.896   0.6220  219.206   17.803  237.651   30.152  209.334   22.058   15.357   0.9817   14.435   0.7640 0.9223547 1.243972 
1 1 1   -4    5   37 o   28.836   0.6254  837.888   34.298  838.719   58.344  837.449   42.397   28.812   1.0125   28.860   0.7345 -0.4829407E-01 1.250863 
1 1 1   -4    5   38 o   22.696   0.5820  529.888   23.110  495.772   44.672  542.353   27.004   22.145   1.0086   23.246   0.5808 -1.101238 1.163903 
1 1 1   -4    5   39 o   7.2696   0.9403   58.884   11.906   45.766   21.694   64.538   14.242   6.5411   1.6565   7.9981   0.8903 -1.457031 1.880628 
1 1 1   -4    5   40 o   14.128   0.6481  200.571   18.312   0.0000   0.0000  200.571   18.312  ?   ?    14.128   0.6481      ?      ? 
1 1 1   -4    5   41 o   26.424   0.6068  701.601   32.066   0.0000   0.0000  701.601   32.066  ?   ?    26.424   0.6068      ?      ? 
1 1 1   -4    5   42 o   13.573   0.8100  185.970   21.988   0.0000   0.0000  185.970   21.988  ?   ?    13.573   0.8100      ?      ? 
1 1 1   -4    5   43 o   5.8429   1.2522   35.713   17.062   52.017   23.201   16.508   25.181   6.9235   1.6902   4.7623   1.8480 2.161182 2.504397 
1 1 1   -4    5   44 o   24.981   0.7481  642.235   37.021  696.718   50.560  579.258   54.358   26.174   0.9658   23.787   1.1426 2.387236 1.496103 
1 1 1   -4    5   45 o   20.251   0.6557  413.275   24.822  404.838   30.033  431.459   44.092   19.994   0.7510   20.507   1.0750 -0.5128727 1.311383 
1 1 1   -4    5   46 o   16.384   0.6550  280.325   20.174  293.500   24.993  255.690   34.175   17.014   0.7345   15.754   1.0847 1.260561 1.309958 
1 1 1   -4    5   47 o   10.110   0.8517  114.257   15.676  130.879   19.591   84.671   26.137   11.310   0.8661   8.9099   1.4668 2.399851 1.703398 
1 1 1   -4    5   48 o   6.3998   0.9692   44.978   12.060   53.672   17.422   36.980   16.710   7.0335   1.2859   5.7660   1.4504 1.267424 1.938316 
1 1 1   -4    5   49 o   15.692   0.5472  252.275   17.170  258.370   24.446  246.340   24.121   15.881   0.7697   15.503   0.7780 0.3781424 1.094342 
1 1 1   -4    5   50 o   10.525   0.6469  115.693   13.612  120.456   19.439  111.110   19.066   10.742   0.9048   10.307   0.9249 0.4348698 1.293866 
1 1 1   -4    5   51 o   6.2976   0.9338   44.695   11.623   55.459   16.672   34.516   16.212   7.1597   1.1643   5.4354   1.4602 1.724251 1.867592 
1 1 1   -4    5   52 o   5.7331   0.9861   38.810   11.203   40.889   15.992   36.807   15.699   5.8949   1.3807   5.5712   1.4083 0.3237262 1.972193 
1 1 1   -4    5   53 o   4.0545   0.9429   14.670   10.871   35.176   15.380  -5.8018   15.367   5.3783   1.4119   2.7307   1.2502 2.647544 1.885807 
1 1 1   -4    6    1 o   52.201   0.6670  2728.15   69.629  2769.71   98.270  2686.25   98.671   52.601   0.9341   51.802   0.9524 0.7995987 1.334016 
1 1 1   -4    6    2 o   29.938   0.4814  896.954   28.808  860.666   40.651  933.562   40.830   29.329   0.6930   30.546   0.6683 -1.217400 0.9627894 
1 1 1   -4    6    3 f  100.349   1.1350 10100.98  227.793 10125.86  321.820 10076.00  322.478  100.474   1.6015  100.225   1.6088 0.2490234 2.270022 
1 1 1   -4    6    4 o   52.700   0.6514  2779.98   68.650  2747.93   96.709  2812.53   97.467   52.393   0.9229   53.006   0.9194 -0.6125679 1.302711 
1 1 1   -4    6    5 o   79.582   0.9101  6346.65  144.856  6310.88  204.361  6382.78  205.356   79.357   1.2876   79.808   1.2866 -0.4509125 1.820221 
1 1 1   -4    6    6 o   8.9892   0.3541   80.795   6.3625   79.741   8.8234   81.937   9.1833   8.9282   0.4941   9.0503   0.5073 -0.1220150 0.7082136 
1 1 1   -4    6    7 o   23.786   0.4060  565.989   19.312  553.439   27.144  578.854   27.482   23.519   0.5771   24.053   0.5713 -0.5340729 0.8120294 
1 1 1   -4    6    8 o   30.169   0.4524  910.983   27.292  893.229   38.496  928.925   38.699   29.873   0.6443   30.465   0.6351 -0.5914631 0.9047405 
1 1 1   -4    6    9 o   31.315   0.4642  981.957   29.068  963.572   41.112  1000.33   41.103   31.022   0.6626   31.609   0.6502 -0.5869789 0.9283450 
1 1 1   -4    6   10 o   32.639   0.4782  1066.99   31.214  1061.69   44.200  1072.27   44.088   32.558   0.6788   32.720   0.6737 -0.1622086 0.9563705 
1 1 1   -4    6   11 o   23.414   0.4186  549.048   19.597  540.837   27.855  557.093   27.574   23.240   0.5993   23.587   0.5845 -0.3474674 0.8371460 
1 1 1   -4    6   12 o   11.705   0.3906  137.158   9.1426  137.609   12.979  136.714   12.881   11.724   0.5535   11.686   0.5511 0.3814411E-01 0.7811128 
1 1 1   -4    6   13 o   26.321   0.4422  693.682   23.278  700.530   32.985  686.887   32.857   26.450   0.6235   26.191   0.6273 0.2590294 0.8844385 
1 1 1   -4    6   14 o   49.748   0.6317  2481.56   62.849  2504.32   88.988  2458.90   88.777   49.976   0.8903   49.520   0.8964 0.4561539 1.263385 
1 1 1   -4    6   15 o   27.700   0.4590  768.190   25.427  774.555   36.044  761.886   35.875   27.814   0.6479   27.586   0.6502 0.2285309 0.9179530 
1 1 1   -4    6   16 o   26.594   0.4529  707.994   24.081  692.357   34.096  723.557   34.016   26.301   0.6482   26.888   0.6326 -0.5866375 0.9057044 
1 1 1   -4    6   17 o  105.533   1.1872 11193.63  250.573 11257.08  354.499 11130.27  354.230  105.834   1.6748  105.233   1.6831 0.6003799 2.374375 
1 1 1   -4    6   18 o   29.392   0.6171  895.101   33.363  785.670   58.404  948.108   40.648   28.005   1.0428   30.780   0.6603 -2.775656 1.234226 
1 1 1   -4    6   19 o   31.126   0.6140  976.296   35.666  952.019   62.619  987.954   43.392   30.831   1.0155   31.421   0.6905 -0.5893250 1.228027 
1 1 1   -4    6   20 o   99.010   1.3715  9829.75  255.990  9939.73  444.535  9775.18  313.120   99.333   2.2376   98.687   1.5864 0.6459351 2.742923 
1 1 1   -4    6   21 o   20.416   0.5320  415.307   20.687  411.239   25.549  423.052   35.252   20.273   0.6301   20.558   0.8574 -0.2842522 1.064041 
1 1 1   -4    6   22 o   88.051   1.2329  7780.62  205.038  7760.25  251.445  7821.02  354.224   87.949   1.4295   88.154   2.0091 -0.2043457 2.465771 
1 1 1   -4    6   23 o   69.236   1.1748  4805.25  162.681  4805.25  162.681   0.0000   0.0000   69.236   1.1748  ?   ?       ?      ? 
1 1 1   -4    6   24 o   23.106   0.5784  531.136   25.262  524.346   30.922  544.764   43.808   22.889   0.6755   23.322   0.9392 -0.4327488 1.156850 
1 1 1   -4    6   25 o   13.616   0.6131  187.976   15.824  193.154   19.632  178.369   26.739   13.891   0.7066   13.341   1.0021 0.5493393 1.226193 
1 1 1   -4    6   26 o   25.494   0.6098  668.373   28.925  602.195   49.959  701.741   35.475   24.511   1.0191   26.477   0.6699 -1.966202 1.219604 
1 1 1   -4    6   27 o   64.186   0.9494  4124.05  115.297  4185.15  198.969  4093.16  141.471   64.496   1.5425   63.877   1.1074 0.6186142 1.898830 
1 1 1   -4    6   28 o   34.042   0.6440  1153.13   41.683  1189.60   71.501  1134.35   51.302   34.434   1.0382   33.650   0.7623 0.7835312 1.288037 
1 1 1   -4    6   29 o   31.273   0.5203  980.101   32.542  965.187   45.926  995.140   46.117   31.034   0.7399   31.513   0.7317 -0.4786186 1.040639 
1 1 1   -4    6   30 o   28.231   0.5082  798.964   28.686  782.630   40.611  815.228   40.526   27.942   0.7267   28.520   0.7105 -0.5774860 1.016317 
1 1 1   -4    6   31 o   7.2071   0.8149   53.868   11.261   43.046   16.081   64.283   15.775   6.4181   1.2974   7.9962   0.9864 -1.578032 1.629785 
1 1 1   -4    6   32 o   42.042   0.5965  1775.56   50.143  1829.68   71.146  1722.14   70.683   42.681   0.8335   41.403   0.8536 1.277763 1.193017 
1 1 1   -4    6   33 o   19.801   0.4987  393.484   19.744  386.390   28.062  400.439   27.785   19.624   0.7150   19.979   0.6954 -0.3553944 0.9973602 
1 1 1   -4    6   34 o   27.533   0.5095  761.118   28.044  787.986   39.757  734.511   39.563   28.018   0.7095   27.048   0.7314 0.9705811 1.018945 
1 1 1   -4    6   35 o   4.6121   1.1107   18.514   11.853   26.844   20.198   14.139   14.639   5.1996   1.6931   4.0245   1.4379 1.175039 2.221329 
1 1 1   -4    6   36 o   16.406   0.6225  273.897   19.325  261.596   32.807  280.433   23.914   16.103   1.0187   16.710   0.7156 -0.6069698 1.244904 
1 1 1   -4    6   37 o   26.171   0.5708  681.898   26.508  705.979   51.465  673.202   30.925   26.443   0.9731   25.899   0.5970 0.5440674 1.141665 
1 1 1   -4    6   38 o   20.798   0.5801  443.447   21.092  419.601   40.950  452.058   24.606   20.372   1.0050   21.223   0.5797 -0.8504906 1.160247 
1 1 1   -4    6   39 o   3.5218   1.0262   4.3921   10.533   6.2903   20.421   3.7041   12.294   3.9590   1.6206   3.0846   1.2594 0.8743217 2.052443 
1 1 1   -4    6   40 o   5.2990   1.2700   29.742   13.285   0.0000   0.0000   29.742   13.285  ?   ?    5.2990   1.2700      ?      ? 
1 1 1   -4    6   41 o   14.765   0.6536  219.249   19.301   0.0000   0.0000  219.249   19.301  ?   ?    14.765   0.6536      ?      ? 
1 1 1   -4    6   42 o   14.084   0.6674  199.115   17.917  207.275   30.601  194.858   22.101   14.274   1.0719   13.893   0.7954 0.3809748 1.334771 
1 1 1   -4    6   43 o   15.914   0.7850  258.064   24.874  254.919   33.545  261.905   37.074   15.821   1.0601   16.008   1.1580 -0.1873341 1.569965 
1 1 1   -4    6   44 o   27.959   0.7556  798.959   42.166  807.664   58.012  789.208   61.396   28.141   1.0307   27.777   1.1052 0.3638592 1.511217 
1 1 1   -4    6   45 o   7.7045   1.0871   67.916   15.077   74.838   18.212   52.838   26.878   8.5385   1.0664   6.8705   1.8947 1.668056 2.174224 
1 1 1   -4    6   46 o   15.836   0.6354  248.542   19.497  227.578   24.296  286.465   32.677   14.956   0.8122   16.716   0.9774 -1.759715 1.270885 
1 1 1   -4    6   47 o   13.718   0.7033  195.908   18.350  200.402   22.859  187.764   30.772   14.010   0.8158   13.427   1.1459 0.5829525 1.406688 
1 1 1   -4    6   48 o   3.5466   1.0011   3.9536   12.391   18.122   15.220 -23.8938   21.337   4.2385   1.4702   2.8548   1.3592 1.383707 2.002202 
1 1 1   -4    6   49 o   3.7390   0.9742   8.3450   10.915  -6.9594   15.284   24.274   15.593   2.7813   1.2630   4.6967   1.4836 -1.915401 1.948433 
1 1 1   -4    6   50 f   3.5298   0.9998   8.9835   10.720   8.5015   15.467   9.4292   14.873   3.5215   1.4219   3.5381   1.4059 -0.1655984E-01 1.999549 
1 1 1   -4    6   51 o   9.2110   0.6869   89.807   12.644   94.351   17.994   85.375   17.770   9.4513   0.9519   8.9708   0.9904 0.4804783 1.373734 
1 1 1   -4    6   52 o   6.4591   0.9181   47.682   11.641   56.642   16.794   39.396   16.150   7.1624   1.1724   5.7558   1.4133 1.406509 1.836250 
1 1 1   -4    6   53 o   5.0984   1.0003   31.642   10.805   23.622   15.048   40.175   15.524   4.4195   1.4625   5.7773   1.3652 -1.357786 2.000661 
1 1 1   -4    7    1 f   49.891   0.6481  2491.86   64.664  2498.26   91.395  2485.44   91.502   49.955   0.9148   49.827   0.9182 0.1285515 1.296106 
1 1 1   -4    7    2 o   49.424   0.7630  2429.31   72.037  2389.53   89.138  2504.19  122.310   48.856   0.9123   49.992   1.2233 -1.136459 1.525990 
1 1 1   -4    7    3 o   50.415   0.7753  2558.83   74.037  2586.68   91.355  2505.52  126.376   50.831   0.8986   50.000   1.2638 0.8310432 1.550684 
1 1 1   -4    7    4 o   7.8274   0.4450   60.708   6.6254   59.421   8.1495   63.215   11.378   7.7069   0.5287   7.9478   0.7158 -0.2408471 0.8899003 
1 1 1   -4    7    5 o   28.950   0.5446  843.433   29.671  852.361   36.367  825.659   51.313   29.186   0.6230   28.715   0.8935 0.4707069 1.089264 
1 1 1   -4    7    6 o   16.908   0.3720  285.679   12.558  263.255   17.450  309.769   18.086   16.220   0.5379   17.596   0.5139 -1.375151 0.7439541 
1 1 1   -4    7    7 o   19.797   0.3835  392.099   15.183  383.683   21.268  400.847   21.683   19.580   0.5431   20.014   0.5417 -0.4332123 0.7670584 
1 1 1   -4    7    8 o   23.404   0.4079  548.305   19.086  530.705   26.879  566.205   27.107   23.025   0.5837   23.783   0.5699 -0.7582302 0.8157492 
1 1 1   -4    7    9 o   43.114   0.5629  1863.22   48.530  1910.26   68.675  1816.30   68.590   43.659   0.7865   42.569   0.8056 1.089451 1.125877 
1 1 1   -4    7   10 o   30.796   0.4651  950.096   28.645  935.803   40.583  964.288   40.439   30.565   0.6639   31.028   0.6517 -0.4626484 0.9302658 
1 1 1   -4    7   11 o   27.634   0.4456  764.938   24.625  752.359   34.952  777.336   34.700   27.408   0.6376   27.860   0.6228 -0.4522171 0.8912768 
1 1 1   -4    7   12 f   21.383   0.4132  457.910   17.645  489.848   25.114  426.780   24.795   22.120   0.5677   20.646   0.6005 1.474384 0.8263353 
1 1 1   -4    7   13 o   33.047   0.4912  1094.61   32.440  1046.67   45.959  1142.21   45.796   32.324   0.7109   33.770   0.6781 -1.445702 0.9824189 
1 1 1   -4    7   14 o   9.1397   0.4104   83.609   7.4980   87.505   10.679   79.821   10.530   9.3498   0.5711   8.9296   0.5896 0.4202204 0.8208482 
1 1 1   -4    7   15 o   54.982   0.6822  3029.64   75.017  2999.35  106.225  3059.76  105.956   54.707   0.9708   55.257   0.9588 -0.5496674 1.364462 
1 1 1   -4    7   16 o   38.523   0.5401  1485.63   41.606  1514.93   58.976  1456.61   58.705   38.901   0.7580   38.144   0.7695 0.7567291 1.080162 
1 1 1   -4    7   17 o   58.296   0.7155  3404.62   83.415  3357.62  118.091  3451.43  117.841   57.893   1.0199   58.698   1.0038 -0.8048592 1.431015 
1 1 1   -4    7   18 o   36.197   0.6524  1314.23   44.215  1305.40   77.505  1318.49   53.835   36.098   1.0735   36.296   0.7416 -0.1974068 1.304771 
1 1 1   -4    7   19 o   40.651   0.6933  1650.46   52.916  1667.42   92.662  1642.26   64.461   40.795   1.1357   40.506   0.7957 0.2894363 1.386694 
1 1 1   -4    7   20 o   40.264   0.7098  1650.44   53.125  1549.21   93.010  1699.45   64.721   39.321   1.1827   41.206   0.7853 -1.885548 1.419698 
1 1 1   -4    7   21 o   28.741   0.5745  818.029   31.542  797.950   38.959  856.231   53.738   28.238   0.6898   29.243   0.9188 -1.005192 1.148940 
1 1 1   -4    7   22 o   28.653   0.5730  807.615   31.410  775.048   38.735  870.140   53.672   27.828   0.6960   29.477   0.9104 -1.649195 1.145942 
1 1 1   -4    7   23 o   26.548   0.6802  705.363   36.116  705.363   36.116   0.0000   0.0000   26.548   0.6802  ?   ?       ?      ? 
1 1 1   -4    7   24 o   20.563   0.5774  422.579   22.319  421.057   27.228  425.697   38.965   20.511   0.6637   20.615   0.9451 -0.1038895 1.154861 
1 1 1   -4    7   25 o   38.853   0.6885  1507.85   50.422  1498.38   61.646  1527.00   87.645   38.682   0.7968   39.023   1.1230 -0.3411407 1.376960 
1 1 1   -4    7   26 o   15.254   0.6151  237.883   17.238  220.790   30.726  245.734   20.824   14.840   1.0353   15.667   0.6646 -0.8278227 1.230198 
1 1 1   -4    7   27 o   24.409   0.5844  590.278   27.041  617.401   46.824  576.705   33.123   24.819   0.9433   24.000   0.6901 0.8189678 1.168779 
1 1 1   -4    7   28 o   13.725   0.6555  192.332   16.892  178.916   28.933  199.269   20.805   13.348   1.0838   14.103   0.7376 -0.7544880 1.310999 
1 1 1   -4    7   29 o   48.129   0.6444  2326.20   61.951  2196.27   87.669  2455.79   87.556   46.780   0.9370   49.477   0.8848 -2.696327 1.288766 
1 1 1   -4    7   30 o   38.984   0.5724  1526.00   44.565  1433.79   63.019  1618.25   63.030   37.802   0.8335   40.167   0.7846 -2.365696 1.144719 
1 1 1   -4    7   31 o   22.094   0.4941  489.516   21.822  510.684   31.051  468.857   30.674   22.567   0.6880   21.622   0.7093 0.9457741 0.9881541 
1 1 1   -4    7   32 o   12.936   0.5493  167.851   14.198  178.869   20.402  157.503   19.772   13.348   0.7642   12.524   0.7893 0.8241959 1.098678 
1 1 1   -4    7   33 o   20.568   0.4979  424.371   20.480  432.639   29.138  416.299   28.791   20.766   0.7016   20.370   0.7067 0.3964081 0.9958082 
1 1 1   -4    7   34 o   9.5135   0.7594   92.035   13.893   88.719   22.831   93.985   17.507   9.3638   1.2191   9.6631   0.9059 -0.2992334 1.518826 
1 1 1   -4    7   35 o   13.905   0.6371  192.281   16.916  202.293   28.872  187.048   20.874   14.165   1.0191   13.645   0.7649 0.5200539 1.274230 
1 1 1   -4    7   36 o   8.7174   0.9478   96.020   12.548   49.946   24.304  112.765   14.652   6.8396   1.7649   10.595   0.6915 -3.755437 1.895519 
1 1 1   -4    7   37 o   9.6970   0.7701  104.841   12.720   75.730   23.649  116.693   15.089   8.6189   1.3719   10.775   0.7002 -2.156294 1.540253 
1 1 1   -4    7   38 o   9.2326   0.7985   91.185   12.691   76.825   24.370   96.527   14.865   8.6714   1.4052   9.7939   0.7589 -1.122518 1.597059 
1 1 1   -4    7   39 o   7.7155   0.8877   60.067   13.698   0.0000   0.0000   60.067   13.698  ?   ?    7.7155   0.8877      ?      ? 
1 1 1   -4    7   40 o   20.310   0.6006  414.352   24.397   0.0000   0.0000  414.352   24.397  ?   ?    20.310   0.6006      ?      ? 
1 1 1   -4    7   41 o   9.2811   0.8353   86.944   15.506   0.0000   0.0000   86.944   15.506  ?   ?    9.2811   0.8353      ?      ? 
1 1 1   -4    7   42 o   6.7664   0.9505   61.382   14.158  -2.6678   24.106   95.113   17.493   3.8410   1.6732   9.6917   0.9025 -5.850661 1.901040 
1 1 1   -4    7   43 o   16.791   0.6535  290.173   20.729  272.841   35.128  299.433   25.677   16.358   1.0737   17.223   0.7454 -0.8645687 1.307077 
1 1 1   -4    7   44 o   10.234   0.8827  111.835   16.533  118.784   20.132   97.441   28.975   10.807   0.9314   9.6609   1.4996 1.146550 1.765334 
1 1 1   -4    7   45 f   2.6585   0.9085 -25.6281   13.006 -25.7823   15.582 -25.2741   23.615   2.2570   1.0962   3.0599   1.4490 -0.8029165 1.816953 
1 1 1   -4    7   46 o   6.1462   1.0427   45.034   13.671   60.891   17.248   18.237   22.422   7.6709   1.1242   4.6214   1.7564 3.049474 2.085359 
1 1 1   -4    7   47 o   21.829   0.6296  489.216   26.138  490.462   32.369  486.882   44.314   21.955   0.7372   21.704   1.0209 0.2510452 1.259200 
1 1 1   -4    7   48 o   7.2604   1.0527   59.718   14.369   64.093   17.944   51.900   23.989   7.8170   1.1477   6.7037   1.7650 1.113323 2.105355 
1 1 1   -4    7   49 o   3.4618   0.9932   7.1404   10.756   8.9141   15.112   5.3193   15.313   3.5603   1.4164   3.3633   1.3928 0.1970463 1.986460 
1 1 1   -4    7   50 o   5.9766   0.9781   40.984   11.457   39.239   16.623   42.563   15.813   5.8265   1.4358   6.1268   1.3288 -0.3002810 1.956280 
1 1 1   -4    7   51 o   10.129   0.6560  109.600   13.080  127.051   18.170   90.825   18.846   11.033   0.8234   9.2246   1.0215 1.808213 1.312066 
1 1 1   -4    7   52 o   4.8564   1.0423   28.240   11.053   31.943   15.919   24.794   15.357   5.1420   1.4727   4.5707   1.4754 0.5712118 2.084609 
1 1 1   -4    7   53 f   6.2116   0.9117   46.199   11.232   29.187   15.878   63.243   15.892   4.8445   1.4919   7.5787   1.0485 -2.734259 1.823495 
1 1 1   -4    8    1 o   25.955   0.5561  688.684   27.463  724.677   34.459  626.018   45.469   26.909   0.6403   25.001   0.9093 1.908504 1.112139 
1 1 1   -4    8    2 f   36.917   0.6351  1367.80   44.820  1374.72   55.802  1355.22   75.235   37.057   0.7529   36.776   1.0229 0.2808228 1.270110 
1 1 1   -4    8    3 o   49.178   0.6319  2422.35   62.149  2407.40   87.523  2437.55   88.267   49.025   0.8926   49.331   0.8946 -0.3059616 1.263797 
1 1 1   -4    8    4 o   32.421   0.4832  1052.19   31.325  1049.91   43.838  1054.56   44.778   32.385   0.6768   32.456   0.6898 -0.7104874E-01 0.9664107 
1 1 1   -4    8    5 o   18.843   0.3884  355.176   14.626  351.052   20.220  359.700   21.181   18.729   0.5398   18.958   0.5586 -0.2287750 0.7768329 
1 1 1   -4    8    6 o   23.810   0.4095  567.341   19.491  563.570   27.073  571.398   28.084   23.728   0.5705   23.892   0.5877 -0.1635094 0.8190709 
1 1 1   -4    8    7 o   45.912   0.5840  2112.56   53.620  2067.07   75.428  2159.04   76.240   45.412   0.8305   46.412   0.8213 -1.000420 1.168028 
1 1 1   -4    8    8 o   17.137   0.3753  293.998   12.861  285.882   18.154  302.177   18.224   16.899   0.5371   17.374   0.5244 -0.4753513 0.7506958 
1 1 1   -4    8    9 o   31.125   0.4645  970.664   28.907  940.562   40.906  1000.69   40.856   30.642   0.6675   31.608   0.6463 -0.9660015 0.9290988 
1 1 1   -4    8   10 o   28.039   0.4464  787.769   25.017  757.923   35.482  817.272   35.277   27.509   0.6449   28.568   0.6174 -1.058588 0.8928137 
1 1 1   -4    8   11 o   29.326   0.4576  861.397   26.835  846.106   38.090  876.466   37.812   29.067   0.6552   29.585   0.6391 -0.5179291 0.9152560 
1 1 1   -4    8   12 o   36.492   0.5158  1334.88   37.618  1286.13   53.390  1382.94   53.012   35.829   0.7451   37.156   0.7134 -1.326977 1.031520 
1 1 1   -4    8   13 o   24.079   0.4323  580.393   20.815  594.166   29.583  566.890   29.293   24.362   0.6072   23.796   0.6155 0.5661182 0.8645773 
1 1 1   -4    8   14 o   28.289   0.4588  801.224   25.954  788.783   36.877  813.437   36.535   28.071   0.6569   28.507   0.6408 -0.4360123 0.9176534 
1 1 1   -4    8   15 o   6.5062   0.4751   42.387   6.1786   41.618   8.8367   43.122   8.6423   6.4483   0.6852   6.5640   0.6583 -0.1157379 0.9501953 
1 1 1   -4    8   16 o   42.649   0.5755  1821.11   49.088  1811.37   69.588  1830.76   69.254   42.535   0.8180   42.763   0.8097 -0.2274971 1.151003 
1 1 1   -4    8   17 o   31.585   0.6137  1005.89   36.129  979.018   63.537  1018.73   43.921   31.264   1.0162   31.905   0.6883 -0.6418362 1.227326 
1 1 1   -4    8   18 o   30.745   0.6230  968.889   35.398  885.908   62.182  1008.67   43.056   29.740   1.0454   31.749   0.6781 -2.008503 1.246056 
1 1 1   -4    8   19 f   85.299   1.2178  7353.23  194.799  7174.45  338.727  7441.58  238.115   84.454   2.0054   86.144   1.3821 -1.690109 2.435506 
1 1 1   -4    8   20 o   24.688   0.5692  610.468   26.204  608.893   46.343  611.208   31.771   24.660   0.9396   24.715   0.6427 -0.5500221E-01 1.138419 
1 1 1   -4    8   21 o   56.563   0.8596  3209.85   91.918  3215.73  112.935  3198.32  158.205   56.662   0.9966   56.465   1.4009 0.1975746 1.719228 
1 1 1   -4    8   22 o   51.384   0.7968  2627.49   77.744  2587.61   95.574  2705.49  133.664   50.829   0.9401   51.939   1.2867 -1.109840 1.593600 
1 1 1   -4    8   23 o   22.054   0.5582  487.339   23.630  488.451   29.545  485.365   39.368   22.092   0.6687   22.016   0.8941 0.7665253E-01 1.116468 
1 1 1   -4    8   24 o   18.989   0.5878  367.640   20.833  380.186   25.505  342.484   36.115   19.490   0.6543   18.488   0.9767 1.001801 1.175630 
1 1 1   -4    8   25 o   44.510   0.7465  1976.21   62.567  1956.94   76.350  2015.61  109.172   44.200   0.8637   44.821   1.2179 -0.6204529 1.493041 
1 1 1   -4    8   26 o   63.122   0.9378  3955.27  111.963  3861.14  136.816  4146.10  194.811   62.042   1.1026   64.201   1.5172 -2.159760 1.875524 
1 1 1   -4    8   27 o   21.610   0.5719  455.344   23.500  507.659   40.973  429.699   28.687   22.504   0.9103   20.715   0.6924 1.789509 1.143755 
1 1 1   -4    8   28 o   29.829   0.6325  907.933   35.457  846.294   60.642  939.953   43.707   29.030   1.0445   30.628   0.7135 -1.598619 1.264922 
1 1 1   -4    8   29 o   25.923   0.6115  686.849   29.700  637.045   51.030  712.362   36.524   25.183   1.0132   26.663   0.6849 -1.479422 1.222946 
1 1 1   -4    8   30 o   52.207   0.6774  2739.43   70.707  2670.33  100.090  2808.26   99.901   51.547   0.9709   52.868   0.9448 -1.321453 1.354711 
1 1 1   -4    8   31 o   13.556   0.5361  184.200   14.525  192.488   20.954  176.534   20.153   13.850   0.7565   13.263   0.7597 0.5865879 1.072136 
1 1 1   -4    8   32 f   57.456   0.7269  3324.65   83.523  3320.56  118.352  3328.70  117.889   57.420   1.0306   57.492   1.0253 -0.7244492E-01 1.453708 
1 1 1   -4    8   33 o   25.564   0.6024  660.378   29.288  645.174   49.525  668.556   36.320   25.316   0.9781   25.812   0.7035 -0.4958916 1.204872 
1 1 1   -4    8   34 o   12.852   0.6600  170.046   16.128  153.907   26.692  179.325   20.240   12.345   1.0811   13.359   0.7575 -1.013579 1.320055 
1 1 1   -4    8   35 o   37.543   0.6583  1445.65   43.051  1364.19   83.988  1474.67   50.139   36.748   1.1428   38.338   0.6539 -1.589420 1.316624 
1 1 1   -4    8   36 o   26.775   0.5977  744.323   27.736  676.818   53.968  768.553   32.333   25.875   1.0429   27.675   0.5841 -1.800795 1.195340 
1 1 1   -4    8   37 o   14.989   0.6259  237.219   16.167  205.066   31.268  248.952   18.888   14.229   1.0987   15.748   0.5997 -1.519075 1.251721 
1 1 1   -4    8   38 o   14.498   0.6128  212.808   15.628  210.069   30.382  213.793   18.224   14.405   1.0546   14.590   0.6245 -0.1850672 1.225609 
1 1 1   -4    8   39 o   9.9249   0.7836   99.207   15.554   0.0000   0.0000   99.207   15.554  ?   ?    9.9249   0.7836      ?      ? 
1 1 1   -4    8   40 o   5.4085   1.2918   31.051   13.782   0.0000   0.0000   31.051   13.782  ?   ?    5.4085   1.2918      ?      ? 
1 1 1   -4    8   41 o   24.237   0.7188  591.644   34.843   0.0000   0.0000  591.644   34.843  ?   ?    24.237   0.7188      ?      ? 
1 1 1   -4    8   42 o   7.0848   1.0543   61.175   14.189   28.817   24.264   77.991   17.492   5.4068   1.8574   8.7629   0.9981 -3.356050 2.108565 
1 1 1   -4    8   43 o   16.309   0.6705  279.576   20.345  242.693   34.666  298.953   25.127   15.408   1.1250   17.210   0.7300 -1.801872 1.341074 
1 1 1   -4    8   44 o   15.110   0.6776  223.650   19.325  206.877   23.339  260.227   34.465   14.283   0.8170   15.937   1.0813 -1.653425 1.355247 
1 1 1   -4    8   45 o   5.6296   1.1940   35.265   14.304   38.802   17.457   28.036   24.956   5.9576   1.4733   5.3017   1.8792 0.6559215 2.387928 
1 1 1   -4    8   46 o   18.209   0.6628  336.112   22.619  328.797   27.433  351.643   39.974   17.980   0.7629   18.437   1.0841 -0.4572067 1.325579 
1 1 1   -4    8   47 o   8.7254   0.8611   80.432   14.419   82.035   18.159   77.697   23.722   8.9051   1.0196   8.5457   1.3880 0.3593493 1.722220 
1 1 1   -4    8   48 o   11.260   0.7205  126.881   15.859  109.230   20.003  156.755   26.023   10.264   0.9744   12.255   1.0617 -1.991097 1.441090 
1 1 1   -4    8   49 o   9.1351   0.7074   87.356   12.828  101.899   18.555   74.043   17.753   9.8879   0.9383   8.3824   1.0590 1.505537 1.414835 
1 1 1   -4    8   50 o   10.647   0.6572  120.832   13.507  157.744   19.286   85.304   18.921   12.343   0.7813   8.9506   1.0570 3.392482 1.314382 
1 1 1   -4    8   51 o   4.8696   0.9857   27.554   10.769   15.352   15.397   39.237   15.067   3.9083   1.4620   5.8309   1.3224 -1.922580 1.971346 
1 1 1   -4    8   52 o   9.8083   0.6706  103.131   13.153  104.610   18.826  101.721   18.384   9.8735   0.9534   9.7430   0.9434 0.1304121 1.341249 
1 1 1   -4    9    1 o   18.361   0.4232  338.410   15.492  311.475   22.086  364.501   21.737   17.638   0.6261   19.083   0.5696 -1.444328 0.8463814 
1 1 1   -4    9    2 f   37.091   0.5367  1378.15   39.815  1383.74   56.167  1372.51   56.448   37.167   0.7556   37.015   0.7625 0.1517448 1.073478 
1 1 1   -4    9    3 o   28.486   0.4632  812.629   26.383  817.123   36.952  807.957   37.682   28.567   0.6468   28.405   0.6633 0.1616325 0.9264278 
1 1 1   -4    9    4 o   6.6343   0.3965   43.988   5.2517   42.890   7.1884   45.246   7.6911   6.5457   0.5491   6.7228   0.5720 -0.1770873 0.7929022 
1 1 1   -4    9    5 o   17.331   0.3805  299.593   13.152  269.217   18.064  333.858   19.186   16.399   0.5508   18.263   0.5253 -1.863859 0.7610870 
1 1 1   -4    9    6 o   48.274   0.6075  2336.02   58.639  2283.72   82.065  2390.58   83.818   47.722   0.8598   48.826   0.8583 -1.103989 1.214920 
1 1 1   -4    9    7 o   42.136   0.5527  1779.19   46.567  1746.08   65.301  1813.45   66.425   41.737   0.7823   42.535   0.7808 -0.7978134 1.105306 
1 1 1   -4    9    8 o   9.5012   0.3698   90.399   7.0207   95.271   9.9625   85.592   9.8954   9.7559   0.5106   9.2466   0.5351 0.5092697 0.7396064 
1 1 1   -4    9    9 o   26.353   0.4318  695.412   22.756  709.648   32.231  681.262   32.134   26.622   0.6053   26.084   0.6160 0.5384674 0.8636375 
1 1 1   -4    9   10 o   26.470   0.4364  702.230   23.077  667.685   32.764  736.240   32.509   25.822   0.6344   27.117   0.5994 -1.295221 0.8727918 
1 1 1   -4    9   11 o   19.258   0.4002  371.296   15.411  369.110   21.971  373.413   21.622   19.202   0.5721   19.314   0.5598 -0.1120453 0.8004007 
1 1 1   -4    9   12 o   29.522   0.4634  872.580   27.359  886.255   38.911  859.208   38.477   29.751   0.6539   29.294   0.6567 0.4576359 0.9267924 
1 1 1   -4    9   13 o   5.3669   0.5267   29.083   5.6036   25.328   8.0698   32.580   7.7872   5.0289   0.8023   5.7048   0.6825 -0.6758604 1.053359 
1 1 1   -4    9   14 o   23.663   0.4313  560.301   20.409  569.726   28.985  551.033   28.742   23.860   0.6074   23.466   0.6124 0.3948517 0.8625422 
1 1 1   -4    9   15 o   53.465   0.6683  2862.90   71.458  2889.33  101.269  2836.68  100.848   53.711   0.9427   53.219   0.9475 0.4920616 1.336581 
1 1 1   -4    9   16 o   69.924   0.8258  4900.42  115.483  4842.31  163.553  4958.20  163.084   69.509   1.1765   70.338   1.1593 -0.8291245 1.651686 
1 1 1   -4    9   17 o   74.884   1.0746  5615.42  151.434  5659.77  263.755  5593.61  184.957   75.061   1.7569   74.706   1.2379 0.3549881 2.149230 
1 1 1   -4    9   18 o   32.816   0.6147  1067.22   37.920  1109.81   66.703  1046.89   46.093   33.289   1.0019   32.344   0.7125 0.9456329 1.229425 
1 1 1   -4    9   19 o   58.617   0.8942  3457.25   98.224  3404.57  171.499  3482.97  119.823   58.261   1.4718   58.974   1.0159 -0.7136116 1.788384 
1 1 1   -4    9   20 o   48.150   0.7788  2349.83   70.597  2405.62   86.872  2241.34  121.144   49.017   0.8861   47.283   1.2811 1.734398 1.557673 
1 1 1   -4    9   21 o   25.433   0.5420  628.565   26.602  580.533   32.973  718.103   45.020   24.085   0.6845   26.781   0.8405 -2.696604 1.084001 
1 1 1   -4    9   22 o   23.423   0.5532  546.894   24.931  540.875   31.166  557.590   41.544   23.248   0.6703   23.598   0.8803 -0.3498783 1.106417 
1 1 1   -4    9   23 o   30.258   0.5029  916.321   30.398  976.030   43.392  858.776   42.598   31.227   0.6948   29.290   0.7272 1.936996 1.005750 
1 1 1   -4    9   24 o   26.267   0.5881  678.851   29.318  653.999   35.855  728.995   50.931   25.560   0.7014   26.974   0.9441 -1.414003 1.176114 
1 1 1   -4    9   25 o   19.892   0.6067  395.175   22.180  393.328   26.536  399.457   40.406   19.822   0.6694   19.961   1.0121 -0.1397781 1.213435 
1 1 1   -4    9   26 o   39.599   0.6967  1552.58   51.989  1515.37   63.285  1629.83   91.178   38.894   0.8136   40.304   1.1311 -1.409752 1.393322 
1 1 1   -4    9   27 f   43.666   0.7306  1910.66   60.319  1923.68  104.034  1904.06   74.033   43.752   1.1889   43.580   0.8494 0.1710472 1.461157 
1 1 1   -4    9   28 o   9.2121   0.7399   81.103   12.661   96.392   23.415   74.786   15.051   9.7895   1.1959   8.6346   0.8716 1.154973 1.479829 
1 1 1   -4    9   29 o   16.253   0.5931  263.174   18.466  271.564   31.168  258.636   22.921   16.444   0.9477   16.063   0.7135 0.3813782 1.186268 
1 1 1   -4    9   30 o   30.895   0.5213  958.155   32.190  923.005   45.748  992.623   45.302   30.332   0.7541   31.459   0.7200 -1.127621 1.042650 
1 1 1   -4    9   31 o   21.252   0.5875  455.837   23.762  446.559   40.146  460.839   29.480   21.070   0.9527   21.434   0.6877 -0.3644333 1.174966 
1 1 1   -4    9   32 o   25.261   0.6034  644.523   28.861  630.695   49.270  651.746   35.609   25.034   0.9841   25.489   0.6985 -0.4543362 1.206782 
1 1 1   -4    9   33 o   30.695   0.6241  939.425   36.471  974.873   62.451  921.078   44.929   31.103   1.0039   30.286   0.7418 0.8177509 1.248223 
1 1 1   -4    9   34 o   16.101   0.5731  263.137   16.368  255.180   31.279  266.137   19.207   15.911   0.9829   16.290   0.5895 -0.3792086 1.146169 
1 1 1   -4    9   35 o   26.528   0.5837  720.905   27.176  680.627   52.434  735.699   31.777   25.974   1.0094   27.083   0.5867 -1.109426 1.167470 
1 1 1   -4    9   36 f   5.2733   1.0556   29.403   10.876   25.797   21.112   30.706   12.690   5.1486   1.7329   5.3979   1.2058 -0.2492905 2.111157 
1 1 1   -4    9   37 o   23.250   0.5620  536.388   23.153  561.372   45.164  527.482   26.966   23.576   0.9578   22.924   0.5882 0.6519566 1.124017 
1 1 1   -4    9   38 o   11.253   0.7070  127.335   15.912   0.0000   0.0000  127.335   15.912  ?   ?    11.253   0.7070      ?      ? 
1 1 1   -4    9   39 o   27.309   0.6076  749.058   33.183   0.0000   0.0000  749.058   33.183  ?   ?    27.309   0.6076      ?      ? 
1 1 1   -4    9   40 o   16.469   0.6290  272.664   20.720   0.0000   0.0000  272.664   20.720  ?   ?    16.469   0.6290      ?      ? 
1 1 1   -4    9   41 o   14.215   0.6604  200.301   17.954  219.546   30.794  190.390   22.098   14.698   1.0475   13.733   0.8046 0.9656811 1.320884 
1 1 1   -4    9   42 o   22.146   0.6073  482.624   25.870  545.657   44.028  449.385   31.972   23.191   0.9493   21.101   0.7576 2.089941 1.214512 
1 1 1   -4    9   43 o   5.6092   1.1617   30.641   13.401   45.689   23.272   23.177   16.391   6.4685   1.7545   4.7499   1.5233 1.718644 2.323487 
1 1 1   -4    9   44 o   16.122   0.6727  259.266   20.502  247.602   24.944  283.557   35.997   15.623   0.7983   16.620   1.0829 -0.9970827 1.345354 
1 1 1   -4    9   45 o   10.435   0.8525  109.970   16.575  104.942   19.902  121.354   29.946   10.119   0.9834   10.751   1.3927 -0.6318789 1.704944 
1 1 1   -4    9   46 o   4.6144   1.1782   20.490   13.337   21.216   16.068   18.881   23.913   4.5256   1.5118   4.7032   1.8075 -0.1775966 2.356418 
1 1 1   -4    9   47 o   5.5015   1.1399   34.760   13.492   40.085   16.965   25.593   22.258   6.0110   1.4316   4.9921   1.7742 1.018902 2.279773 
1 1 1   -4    9   48 o   8.7292   0.8672   80.938   14.228   81.111   17.442   80.595   24.600   8.8320   0.9874   8.6264   1.4258 0.2055645 1.734356 
1 1 1   -4    9   49 o   5.6910   1.0139   37.230   11.697   45.450   16.583   29.090   16.502   6.3480   1.3478   5.0341   1.5151 1.313912 2.027812 
1 1 1   -4    9   50 o   3.7915   0.8771   6.7604   10.226 -17.4836   14.266   32.386   14.666   2.2801   1.0926   5.3029   1.3723 -3.022812 1.754117 
1 1 1   -4    9   51 o   2.8327   0.8930  -2.3114   10.268  -3.8692   14.831  -0.8774   14.229   2.7940   1.2588   2.8715   1.2670 -0.7748485E-01 1.786030 
1 1 1   -4    9   52 f   3.0266   0.9174   2.2630   10.133  -3.5411   14.347   8.0406   14.314   2.7338   1.2343   3.3194   1.3576 -0.5856035 1.834796 
1 1 1   -4   10    1 o   37.227   0.5397  1389.01   40.178  1377.13   57.093  1400.67   56.553   37.068   0.7701   37.385   0.7564 -0.3168488 1.079414 
1 1 1   -4   10    2 o   23.567   0.4386  556.320   20.667  572.190   29.224  540.444   29.230   23.903   0.6113   23.230   0.6292 0.6735268 0.8772155 
1 1 1   -4   10    3 o   3.3343   0.5488   11.574   3.5954   10.425   5.0153   12.789   5.1571   3.1634   0.7939   3.5051   0.7577 -0.3416743 1.097502 
1 1 1   -4   10    4 o   4.4970   0.4801   20.172   4.2948   19.477   5.7399   21.057   6.4736   4.4096   0.6508   4.5844   0.7060 -0.1747537 0.9602526 
1 1 1   -4   10    5 o   12.169   0.3695  148.336   8.9610  149.273   12.183  147.232   13.227   12.212   0.4988   12.127   0.5454 0.8490276E-01 0.7390684 
1 1 1   -4   10    6 o   21.059   0.3994  444.297   16.784  448.164   23.017  439.907   24.527   21.158   0.5439   20.961   0.5851 0.1976147 0.7988366 
1 1 1   -4   10    7 o   4.5256   0.4643   20.292   4.1679   16.981   5.6090   24.375   6.2281   4.1175   0.6811   4.9337   0.6312 -0.8161721 0.9286003 
1 1 1   -4   10    8 o   59.421   0.7142  3543.34   84.844  3427.45  119.697  3660.36  120.279   58.441   1.0241   60.400   0.9957 -1.958820 1.428329 
1 1 1   -4   10    9 o   4.8035   0.4668   23.368   4.4274   19.476   6.3509   27.048   6.1752   4.4093   0.7202   5.1976   0.5940 -0.7883325 0.9335623 
1 1 1   -4   10   10 o   17.106   0.3868  292.921   13.231  292.143   18.874  293.673   18.554   17.084   0.5524   17.129   0.5416 -0.4499245E-01 0.7736084 
1 1 1   -4   10   11 o   24.183   0.4253  585.461   20.568  581.649   29.282  589.173   28.896   24.105   0.6074   24.261   0.5955 -0.1558800 0.8506109 
1 1 1   -4   10   12 o   59.451   0.7201  3542.64   85.616  3516.89  121.360  3568.15  120.801   59.235   1.0244   59.667   1.0123 -0.4317665 1.440177 
1 1 1   -4   10   13 o   12.759   0.4031  163.028   10.273  159.718   14.807  166.100   14.266   12.634   0.5860   12.884   0.5536 -0.2503767 0.8061475 
1 1 1   -4   10   14 o   45.288   0.5937  2053.44   53.768  2085.20   76.309  2022.11   75.772   45.636   0.8361   44.940   0.8430 0.6960907 1.187307 
1 1 1   -4   10   15 o   27.490   0.4586  756.724   25.197  729.703   35.818  783.197   35.452   27.003   0.6632   27.977   0.6336 -0.9731808 0.9172165 
1 1 1   -4   10   16 o   40.561   0.5581  1646.70   45.269  1644.60   64.285  1648.77   63.757   40.535   0.7930   40.587   0.7854 -0.5166245E-01 1.116113 
1 1 1   -4   10   17 o  106.073   1.4797 11382.87  294.559 11152.05  511.885 11497.14  360.165  105.145   2.4342  107.001   1.6830 -1.856644 2.959351 
1 1 1   -4   10   18 o   40.692   0.7021  1667.82   53.316  1630.95   93.670  1685.48   64.844   40.347   1.1608   41.037   0.7901 -0.6897049 1.404172 
1 1 1   -4   10   19 o   32.825   0.6218  1070.65   38.281  1101.87   67.469  1055.83   46.488   33.169   1.0171   32.481   0.7156 0.6875992 1.243592 
1 1 1   -4   10   20 o   40.902   0.6838  1669.24   53.163  1655.33   65.534  1696.00   90.916   40.663   0.8058   41.140   1.1050 -0.4765358 1.367585 
1 1 1   -4   10   21 o   5.7345   0.7737   32.533   8.5940   22.949   11.250   45.963   13.318   4.6950   1.1950   6.7739   0.9830 -2.078856 1.547384 
1 1 1   -4   10   22 o   25.114   0.5784  639.399   27.693  658.955   34.600  604.544   46.192   25.659   0.6742   24.568   0.9401 1.091812 1.156874 
1 1 1   -4   10   23 o   23.600   0.4698  557.534   22.165  555.932   31.838  559.041   30.876   23.567   0.6755   23.633   0.6532 -0.6655502E-01 0.9396839 
1 1 1   -4   10   24 o   40.870   0.7238  1696.48   55.359  1739.20   67.768  1610.79   95.977   41.672   0.8131   40.068   1.1977 1.603725 1.447614 
1 1 1   -4   10   25 o   26.080   0.6268  689.783   30.354  704.394   36.865  659.024   53.488   26.524   0.6949   25.636   1.0432 0.8883553 1.253501 
1 1 1   -4   10   26 o   20.838   0.6161  437.445   23.866  441.302   28.918  429.204   42.266   20.992   0.6888   20.685   1.0217 0.3075333 1.232163 
1 1 1   -4   10   27 o   25.879   0.5840  660.057   28.769  708.434   49.667  635.629   35.293   26.571   0.9346   25.188   0.7006 1.383619 1.168037 
1 1 1   -4   10   28 o   21.671   0.5704  466.732   23.497  484.512   40.375  457.625   28.895   21.971   0.9188   21.371   0.6760 0.6002007 1.140734 
1 1 1   -4   10   29 o   6.6500   0.9942   48.137   12.287   37.855   21.367   53.218   15.019   6.0254   1.6994   7.2745   1.0323 -1.249074 1.988411 
1 1 1   -4   10   30 o   24.182   0.5896  583.102   27.134  600.671   46.428  573.990   33.438   24.441   0.9498   23.922   0.6989 0.5189514 1.179209 
1 1 1   -4   10   31 o   19.653   0.5913  387.060   22.124  391.351   37.653  384.797   27.341   19.722   0.9546   19.584   0.6980 0.1380138 1.182571 
1 1 1   -4   10   32 o   15.723   0.5934  245.746   17.838  257.443   30.335  239.563   22.054   15.996   0.9482   15.451   0.7137 0.5449629 1.186779 
1 1 1   -4   10   33 o   9.2672   0.7632   84.307   13.458   94.459   23.442   79.315   16.437   9.6601   1.2133   8.8743   0.9261 0.7857733 1.526397 
1 1 1   -4   10   34 o   29.943   0.6352  910.611   35.924  876.042   61.349  928.649   44.317   29.475   1.0407   30.411   0.7286 -0.9365711 1.270421 
1 1 1   -4   10   35 o   18.309   0.5700  336.798   18.473  338.628   35.741  336.130   21.579   18.316   0.9757   18.302   0.5895 0.1350212E-01 1.139951 
1 1 1   -4   10   36 o   3.8188   1.0435   7.9968   10.095   16.710   20.159   5.0804   11.663   4.5229   1.6766   3.1148   1.2427 1.408094 2.086915 
1 1 1   -4   10   37 o   15.623   0.6043  250.637   16.571  236.335   31.941  255.904   19.383   15.281   1.0451   15.965   0.6071 -0.6832294 1.208605 
1 1 1   -4   10   38 f   14.701   0.6282  217.113   18.472   0.0000   0.0000  217.113   18.472  ?   ?    14.701   0.6282      ?      ? 
1 1 1   -4   10   39 o   17.497   0.6086  307.579   21.296   0.0000   0.0000  307.579   21.296  ?   ?    17.497   0.6086      ?      ? 
1 1 1   -4   10   40 o   4.1537   1.3767   16.918   13.332   0.0000   0.0000   16.918   13.332  ?   ?    4.1537   1.3767      ?      ? 
1 1 1   -4   10   41 o   24.181   0.6265  605.264   28.532  549.761   48.170  635.263   35.413   23.255   1.0357   25.108   0.7052 -1.853296 1.253013 
1 1 1   -4   10   42 o   12.426   0.7428  163.901   17.141  137.675   28.978  178.016   21.259   11.581   1.2511   13.270   0.8010 -1.689461 1.485562 
1 1 1   -4   10   43 o   16.074   0.6366  255.421   19.649  287.370   33.549  238.739   24.242   16.790   0.9991   15.359   0.7892 1.431434 1.273195 
1 1 1   -4   10   44 o   9.2152   0.7208   87.437   13.149  102.353   18.714   72.892   18.480   10.013   0.9345   8.4174   1.0977 1.595701 1.441593 
1 1 1   -4   10   45 o   7.6216   1.1088   67.077   15.312   73.693   18.444   52.405   27.465   8.4490   1.0915   6.7943   1.9304 1.654762 2.217640 
1 1 1   -4   10   46 o   9.7412   1.0881  124.768   16.827  153.635   20.275   60.885   30.162   12.262   0.8268   7.2208   2.0130 5.040970 2.176195 
1 1 1   -4   10   47 o   12.098   0.7210  152.272   16.590  153.199   20.578  150.550   28.040   12.221   0.8419   11.975   1.1708 0.2459383 1.442084 
1 1 1   -4   10   48 o   13.149   0.6860  177.052   17.409  169.210   21.728  191.112   29.094   12.810   0.8481   13.489   1.0784 -0.6785917 1.371969 
1 1 1   -4   10   49 o   5.1607   1.1161   31.938   12.913   37.770   16.303   22.118   21.154   5.7225   1.4288   4.5988   1.7150 1.123673 2.232173 
1 1 1   -4   10   50 o   11.070   0.6214  128.321   13.744  136.519   19.761  120.640   19.128   11.420   0.8652   10.720   0.8921 0.6998072 1.242731 
1 1 1   -4   10   51 o   10.293   0.8832  112.212   18.182  112.212   18.182   0.0000   0.0000   10.293   0.8832  ?   ?       ?      ? 
1 1 1   -4   10   52 o   6.3295   1.3524   47.830   16.600   47.830   16.600   0.0000   0.0000   6.3295   1.3524  ?   ?       ?      ? 
1 1 1   -4   11    1 o   11.742   0.4092  138.024   9.5676  155.959   13.753  121.207   13.318   12.482   0.5510   11.002   0.6053 1.479369 0.8184601 
1 1 1   -4   11    2 f   18.401   0.4120  339.107   15.157  329.166   21.482  348.960   21.388   18.132   0.5924   18.670   0.5728 -0.5379581 0.8240347 
1 1 1   -4   11    3 o   16.671   0.4035  278.093   13.449  268.653   18.793  288.003   19.254   16.381   0.5736   16.961   0.5676 -0.5798779 0.8069742 
1 1 1   -4   11    4 o   37.042   0.5245  1373.19   38.831  1301.79   54.022  1449.52   55.854   36.046   0.7494   38.037   0.7342 -1.991768 1.049091 
1 1 1   -4   11    5 o   32.046   0.4808  1027.99   30.781  1017.05   42.443  1040.13   44.708   31.868   0.6659   32.225   0.6937 -0.3574486 0.9615967 
1 1 1   -4   11    6 o   49.203   0.6190  2428.07   60.871  2454.48   84.798  2399.99   87.432   49.482   0.8569   48.924   0.8935 0.5576820 1.237999 
1 1 1   -4   11    7 o   38.331   0.5236  1471.06   40.126  1434.70   55.888  1509.75   57.648   37.842   0.7384   38.819   0.7425 -0.9768105 1.047191 
1 1 1   -4   11    8 o   11.314   0.3732  128.117   8.4449  127.537   11.834  128.719   12.055   11.288   0.5242   11.340   0.5315 -0.5202675E-01 0.7464964 
1 1 1   -4   11    9 o   32.873   0.4824  1082.07   31.713  1062.43   44.831  1101.74   44.867   32.574   0.6881   33.172   0.6763 -0.5979538 0.9648367 
1 1 1   -4   11   10 o   9.5652   0.3909   91.501   7.4433  103.957   10.730   79.947   10.334   10.193   0.5263   8.9378   0.5781 1.254775 0.7818295 
1 1 1   -4   11   11 o   33.822   0.4938  1145.00   33.403  1151.16   47.464  1138.96   47.016   33.912   0.6998   33.732   0.6969 0.1799355 0.9876267 
1 1 1   -4   11   12 o   20.789   0.4130  433.113   17.146  413.476   24.540  451.847   23.968   20.327   0.6036   21.251   0.5639 -0.9231796 0.8260501 
1 1 1   -4   11   13 o   31.268   0.4797  978.161   29.986  1015.36   42.771  942.205   42.052   31.852   0.6714   30.683   0.6853 1.169344 0.9593511 
1 1 1   -4   11   14 o   31.955   0.4879  1021.70   31.163  1071.80   44.429  973.185   43.722   32.726   0.6788   31.184   0.7010 1.542583 0.9758037 
1 1 1   -4   11   15 o   10.666   0.4308  113.917   9.1814  109.169   13.046  118.576   12.924   10.445   0.6245   10.886   0.5936 -0.4410563 0.8615741 
1 1 1   -4   11   16 o   31.104   0.5969  956.679   34.784  1002.01   61.679  935.539   42.122   31.632   0.9749   30.576   0.6888 1.056442 1.193709 
1 1 1   -4   11   17 o   81.909   1.1545  6699.43  178.191  6837.87  310.461  6631.42  217.601   82.487   1.8819   81.332   1.3377 1.155334 2.308903 
1 1 1   -4   11   18 o   48.542   0.7707  2344.07   70.277  2408.05  123.407  2313.36   85.494   49.014   1.2589   48.069   0.8893 0.9451065 1.541304 
1 1 1   -4   11   19 o   37.683   0.6585  1429.68   47.027  1446.30   58.078  1398.03   80.140   38.012   0.7639   37.354   1.0727 0.6575050 1.316932 
1 1 1   -4   11   20 o   14.937   0.5503  230.508   15.651  250.583   19.870  197.693   25.404   15.824   0.6278   14.050   0.9040 1.774065 1.100665 
1 1 1   -4   11   21 o   21.903   0.5650  492.766   23.567  526.107   29.741  436.510   38.633   22.928   0.6486   20.877   0.9252 2.051502 1.129921 
1 1 1   -4   11   22 o   11.556   0.5170  131.050   11.828  158.014   18.212  111.381   15.554   12.563   0.7248   10.548   0.7373 2.015738 1.033924 
1 1 1   -4   11   23 f   42.717   0.7124  1822.11   57.523  1849.70   99.481  1808.25   70.505   42.943   1.1583   42.491   0.8296 0.4527664 1.424753 
1 1 1   -4   11   24 f   32.574   0.6230  1051.67   38.528  1099.40   66.491  1027.55   47.272   33.115   1.0039   32.033   0.7379 1.081600 1.245932 
1 1 1   -4   11   25 f   28.372   0.7114  806.174   40.333  782.221   55.681  832.616   58.502   27.930   0.9968   28.814   1.0152 -0.8842125 1.422725 
1 1 1   -4   11   26 o   12.602   0.7931  159.687   19.692  160.289   25.752  158.840   30.559   12.636   1.0190   12.569   1.2157 0.6748772E-01 1.586272 
1 1 1   -4   11   27 o   27.042   0.7107  735.620   38.340  754.918   52.782  714.063   55.786   27.423   0.9624   26.661   1.0462 0.7616673 1.421498 
1 1 1   -4   11   28 o   39.791   0.6807  1559.77   51.689  1692.21   88.921  1492.18   63.523   41.018   1.0839   38.564   0.8236 2.453644 1.361330 
1 1 1   -4   11   29 o   22.291   0.5718  486.831   24.315  537.914   42.017  461.110   29.815   23.138   0.9080   21.443   0.6952 1.694246 1.143552 
1 1 1   -4   11   30 o   31.454   0.6276  989.367   37.556  1011.02   64.174  978.091   46.316   31.690   1.0125   31.218   0.7418 0.4716892 1.255203 
1 1 1   -4   11   31 o   16.799   0.5615  282.384   16.539  285.417   32.531  281.327   19.206   16.843   0.9657   16.755   0.5732 0.8805084E-01 1.122990 
1 1 1   -4   11   32 o   29.648   0.5949  894.792   30.815  860.944   60.172  906.826   35.877   29.223   1.0295   30.073   0.5965 -0.8491764 1.189841 
1 1 1   -4   11   33 o   24.750   0.5579  608.314   24.491  631.798   47.620  599.870   28.556   25.042   0.9508   24.458   0.5838 0.5844612 1.115718 
1 1 1   -4   11   34 o   39.987   0.6665  1613.89   46.680  1605.25   91.547  1616.92   54.264   39.841   1.1489   40.133   0.6761 -0.2914543 1.333055 
1 1 1   -4   11   35 o   14.042   0.5871  189.180   14.910  220.647   28.808  177.666   17.426   14.783   0.9743   13.300   0.6551 1.482976 1.174102 
1 1 1   -4   11   36 o   23.584   0.5703  562.569   23.692  554.907   45.961  565.342   27.649   23.435   0.9806   23.733   0.5825 -0.2986908 1.140576 
1 1 1   -4   11   37 o   19.740   0.5728  392.889   20.051  391.833   38.601  393.279   23.465   19.689   0.9803   19.792   0.5928 -0.1034756 1.145590 
1 1 1   -4   11   38 o   2.8987   1.2168   1.4105   11.921   0.0000   0.0000   1.4105   11.921  ?   ?    2.8987   1.2168      ?      ? 
1 1 1   -4   11   39 o   12.727   0.6738  162.947   17.151   0.0000   0.0000  162.947   17.151  ?   ?    12.727   0.6738      ?      ? 
1 1 1   -4   11   40 o   14.166   0.6700  202.778   18.120  204.815   30.624  201.681   22.476   14.194   1.0788   14.138   0.7949 0.5615234E-01 1.340002 
1 1 1   -4   11   41 o   14.189   0.6609  203.648   18.081  205.837   29.886  202.384   22.708   14.223   1.0506   14.154   0.8022 0.6892967E-01 1.321830 
1 1 1   -4   11   42 o   11.193   0.7369  121.829   15.932  150.711   27.146  106.653   19.677   12.142   1.1179   10.243   0.9605 1.898515 1.473806 
1 1 1   -4   11   43 o   9.6611   0.8101   92.565   14.954  107.496   25.955   85.146   18.295   10.192   1.2733   9.1297   1.0020 1.062716 1.620224 
1 1 1   -4   11   44 o   13.223   0.5815  177.706   15.371  180.977   22.142  174.664   21.357   13.338   0.8300   13.108   0.8147 0.2306280 1.163018 
1 1 1   -4   11   45 o   13.788   0.7309  194.050   18.777  190.503   22.681  201.778   33.478   13.664   0.8299   13.911   1.2033 -0.2467794 1.461760 
1 1 1   -4   11   46 o   11.540   0.7876  137.900   16.775  136.692   20.158  140.620   30.248   11.546   0.8729   11.534   1.3113 0.1267624E-01 1.575260 
1 1 1   -4   11   47 o   16.313   0.7626  272.090   24.880  272.090   24.880   0.0000   0.0000   16.313   0.7626  ?   ?       ?      ? 
1 1 1   -4   11   48 o   3.3921   1.4073   5.4741   15.674   5.4741   15.674   0.0000   0.0000   3.3921   1.4073  ?   ?       ?      ? 
1 1 1   -4   11   49 o   19.288   0.7361  383.673   28.395  383.673   28.395   0.0000   0.0000   19.288   0.7361  ?   ?       ?      ? 
1 1 1   -4   11   50 o   5.2106   1.4877   32.219   16.272   32.219   16.272   0.0000   0.0000   5.2106   1.4877  ?   ?       ?      ? 
1 1 1   -4   11   51 o   3.2481   1.3533   6.1691   14.584   6.1691   14.584   0.0000   0.0000   3.2481   1.3533  ?   ?       ?      ? 
1 1 1   -4   12    1 o   53.377   0.6769  2857.83   72.252  2932.09  102.626  2784.84  101.740   54.066   0.9491   52.688   0.9655 1.377926 1.353857 
1 1 1   -4   12    2 o   11.997   0.4034  144.029   9.6763  148.089   13.820  140.124   13.553   12.162   0.5681   11.831   0.5728 0.3317204 0.8067513 
1 1 1   -4   12    3 o   46.000   0.6078  2121.23   55.916  2111.24   78.627  2131.44   79.534   45.891   0.8567   46.110   0.8624 -0.2182732 1.215608 
1 1 1   -4   12    4 f   38.397   0.5360  1476.04   41.148  1434.99   57.262  1519.87   59.170   37.845   0.7565   38.948   0.7596 -1.102924 1.072065 
1 1 1   -4   12    5 o   20.969   0.5006  442.601   20.226  432.064   33.229  448.802   25.493   20.765   0.8001   21.173   0.6020 -0.4077034 1.001299 
1 1 1   -4   12    6 o   14.808   0.3810  218.913   11.220  214.595   15.026  224.354   16.868   14.643   0.5131   14.972   0.5633 -0.3281040 0.7619704 
1 1 1   -4   12    7 o   59.312   0.7176  3527.97   85.098  3564.62  119.224  3489.91  121.503   59.628   0.9997   58.995   1.0298 0.6327820 1.435231 
1 1 1   -4   12    8 o   25.521   0.4334  651.840   22.119  649.536   30.921  654.254   31.654   25.475   0.6069   25.567   0.6190 -0.9191704E-01 0.8668969 
1 1 1   -4   12    9 o   30.260   0.4644  916.659   28.098  887.442   39.700  945.983   39.772   29.777   0.6666   30.744   0.6468 -0.9672375 0.9288615 
1 1 1   -4   12   10 o   57.344   0.6972  3294.41   79.948  3379.74  113.253  3209.65  112.876   58.085   0.9749   56.603   0.9971 1.482685 1.394483 
1 1 1   -4   12   11 o   35.652   0.5095  1272.05   36.324  1312.39   51.691  1232.70   51.054   36.211   0.7138   35.094   0.7274 1.117188 1.019089 
1 1 1   -4   12   12 o   35.016   0.5073  1227.88   35.503  1193.02   50.565  1261.77   49.860   34.525   0.7323   35.507   0.7021 -0.9821358 1.014505 
1 1 1   -4   12   13 o   75.151   0.8735  5660.54  131.276  5751.65  186.144  5570.38  185.164   75.753   1.2286   74.548   1.2419 1.205124 1.746951 
1 1 1   -4   12   14 o   21.996   0.4305  483.853   18.934  493.312   27.211  474.975   26.362   22.205   0.6127   21.788   0.6050 0.4164333 0.8610638 
1 1 1   -4   12   15 o   69.809   0.8229  4882.95  114.891  4872.86  162.916  4892.93  162.049   69.736   1.1681   69.881   1.1595 -0.1444778 1.645837 
1 1 1   -4   12   16 o   58.142   0.8851  3392.66   96.303  3374.49  169.045  3401.39  117.177   58.004   1.4572   58.280   1.0053 -0.2759666 1.770298 
1 1 1   -4   12   17 o   69.658   0.9993  4809.39  131.298  5038.56  229.734  4698.22  160.005   70.842   1.6214   68.473   1.1684 2.369308 1.998546 
1 1 1   -4   12   18 o   17.367   0.5454  296.745   17.480  315.227   31.986  288.874   20.873   17.742   0.9014   16.991   0.6142 0.7515812 1.090796 
1 1 1   -4   12   19 o   51.256   0.9179  2635.99   94.055  2552.48  133.313  2718.75  132.718   50.445   1.3214   52.068   1.2745 -1.622578 1.835837 
1 1 1   -4   12   20 o   19.032   0.6102  361.979   23.160  402.276   33.519  325.165   32.037   20.045   0.8361   18.020   0.8889 2.024712 1.220367 
1 1 1   -4   12   21 o   35.652   0.7419  1273.41   52.887  1314.92   75.671  1233.78   73.946   36.220   1.0446   35.085   1.0538 1.135960 1.483816 
1 1 1   -4   12   22 o   14.666   0.6027  222.248   15.843  199.892   29.200  231.575   18.860   14.122   1.0339   15.211   0.6199 -1.089538 1.205497 
1 1 1   -4   12   23 o   57.708   0.8673  3318.62   94.826  3417.82  163.777  3268.60  116.304   58.318   1.4042   57.098   1.0185 1.220810 1.734633 
1 1 1   -4   12   24 o   65.450   0.9597  4287.02  118.849  4358.76  205.141  4250.77  145.813   65.810   1.5586   65.090   1.1201 0.7198868 1.919318 
1 1 1   -4   12   25 o   18.648   0.5995  338.110   21.038  319.172   25.407  379.424   37.525   17.849   0.7117   19.447   0.9648 -1.597517 1.198908 
1 1 1   -4   12   26 f   22.430   0.6966  507.919   31.060  541.591   42.627  469.805   45.351   23.233   0.9174   21.627   1.0485 1.605621 1.393176 
1 1 1   -4   12   27 o   8.4061   1.0768   74.762   17.188   83.510   22.536   62.596   26.577   9.1061   1.2374   7.7062   1.7626 1.399894 2.153638 
1 1 1   -4   12   28 o   42.999   0.7217  1848.18   58.865  1895.68  101.299  1823.96   72.331   43.375   1.1677   42.622   0.8485 0.7525978 1.443441 
1 1 1   -4   12   29 o   35.102   0.6488  1226.13   43.311  1278.95   74.434  1199.09   53.255   35.641   1.0442   34.563   0.7704 1.077072 1.297662 
1 1 1   -4   12   30 o   19.623   0.5871  387.441   21.892  384.851   37.245  388.809   27.061   19.558   0.9521   19.687   0.6873 -0.1287136 1.174272 
1 1 1   -4   12   31 o   25.399   0.5661  648.142   25.240  647.831   49.418  648.252   29.358   25.368   0.9740   25.431   0.5772 -0.6322861E-01 1.132227 
1 1 1   -4   12   32 o   24.631   0.6007  616.077   27.927  592.703   47.755  628.225   34.428   24.247   0.9848   25.015   0.6882 -0.7677708 1.201378 
1 1 1   -4   12   33 o   19.691   0.5871  414.883   19.933  339.158   37.921  443.797   23.432   18.340   1.0338   21.041   0.5568 -2.700880 1.174230 
1 1 1   -4   12   34 o   35.143   0.6363  1259.16   39.087  1215.43   76.294  1274.72   45.514   34.655   1.1008   35.631   0.6387 -0.9761467 1.272643 
1 1 1   -4   12   35 o   17.599   0.5809  316.149   17.962  302.958   34.720  320.969   20.989   17.315   1.0026   17.883   0.5868 -0.5686855 1.161724 
1 1 1   -4   12   36 o   13.884   0.6169  194.790   15.159  193.483   29.239  195.270   17.727   13.825   1.0575   13.943   0.6357 -0.1180868 1.233851 
1 1 1   -4   12   37 o   17.425   0.6036  304.914   21.035   0.0000   0.0000  304.914   21.035  ?   ?    17.425   0.6036      ?      ? 
1 1 1   -4   12   38 o   19.337   0.5918  375.554   22.889   0.0000   0.0000  375.554   22.889  ?   ?    19.337   0.5918      ?      ? 
1 1 1   -4   12   39 o   8.0378   0.8936   65.295   14.364   0.0000   0.0000   65.295   14.364  ?   ?    8.0378   0.8936      ?      ? 
1 1 1   -4   12   40 o   15.385   0.6502  240.864   18.943  236.254   32.320  243.276   23.379   15.239   1.0604   15.530   0.7527 -0.2903919 1.300400 
1 1 1   -4   12   41 o   11.054   0.7502  128.170   15.611  112.625   26.089  136.841   19.484   10.478   1.2449   11.630   0.8376 -1.152065 1.500499 
1 1 1   -4   12   42 o   16.818   0.6395  285.897   20.534  291.716   34.780  282.783   25.442   16.911   1.0283   16.725   0.7606 0.1865311 1.279023 
1 1 1   -4   12   43 o   13.365   0.6862  179.718   17.478  191.937   30.021  173.453   21.496   13.663   1.0986   13.067   0.8225 0.5955763 1.372414 
1 1 1   -4   12   44 o   13.344   0.5875  181.359   15.675  177.248   22.272  185.393   22.065   13.190   0.8442   13.498   0.8174 -0.3074608 1.175083 
1 1 1   -4   12   45 o   6.7537   1.3445   49.646   17.522   49.646   17.522   0.0000   0.0000   6.7537   1.3445  ?   ?       ?      ? 
1 1 1   -4   12   46 o   4.4520   1.5016   20.609   15.852   20.609   15.852   0.0000   0.0000   4.4520   1.5016  ?   ?       ?      ? 
1 1 1   -4   12   47 o   5.1298   1.4742   29.518   15.927   29.518   15.927   0.0000   0.0000   5.1298   1.4742  ?   ?       ?      ? 
1 1 1   -4   12   48 o   7.5362   1.1607   60.888   17.495   60.888   17.495   0.0000   0.0000   7.5362   1.1607  ?   ?       ?      ? 
1 1 1   -4   12   49 o   5.3408   1.0981   30.675   12.445   20.402   15.631   48.459   20.567   4.3145   1.4903   6.3670   1.6132 -2.052519 2.196196 
1 1 1   -4   12   50 o   4.8874   1.0424   28.359   11.045   31.065   16.028   25.912   15.242   5.0914   1.4834   4.6833   1.4650 0.4081621 2.084869 
1 1 1   -4   12   51 o   3.0280   0.8894   1.0203   9.8451   14.049   13.740 -12.7287   14.114   3.6865   1.3807   2.3696   1.1216 1.316882 1.778809 
1 1 1   -4   13    1 o   45.169   0.6052  2043.78   54.665  2072.89   77.888  2015.52   76.740   45.486   0.8562   44.853   0.8555 0.6337013 1.210315 
1 1 1   -4   13    2 o   33.860   0.5173  1148.03   35.032  1148.56   49.758  1147.49   49.330   33.867   0.7346   33.852   0.7286 0.1541519E-01 1.034648 
1 1 1   -4   13    3 o   34.853   0.5149  1216.33   35.887  1218.98   50.500  1213.64   51.008   34.892   0.7237   34.815   0.7326 0.7709885E-01 1.029728 
1 1 1   -4   13    4 o  100.955   1.4006 10351.58  266.652 10077.93  458.068 10491.84  327.945   99.784   2.2953  102.126   1.6056 -2.342331 2.801125 
1 1 1   -4   13    5 o   81.316   1.1495  6622.98  177.692  6738.23  303.824  6563.06  219.065   81.781   1.8576   80.852   1.3547 0.9290009 2.299089 
1 1 1   -4   13    6 o   30.882   0.5812  959.851   34.439  937.593   57.121  972.562   43.166   30.593   0.9336   31.171   0.6924 -0.5775814 1.162312 
1 1 1   -4   13    7 o   60.561   0.8901  3676.56  102.439  3684.88  174.654  3672.20  126.479   60.585   1.4414   60.537   1.0446 0.4848099E-01 1.780137 
1 1 1   -4   13    8 o   33.775   0.4966  1141.95   33.535  1148.58   46.885  1135.01   47.986   33.876   0.6920   33.675   0.7125 0.2016411 0.9932427 
1 1 1   -4   13    9 o   45.556   0.5924  2077.89   53.973  2072.70   76.199  2083.11   76.462   45.499   0.8374   45.613   0.8381 -0.1141129 1.184762 
1 1 1   -4   13   10 o   3.4358   0.5979   12.323   4.0895   11.076   5.8724   13.497   5.6983   3.2710   0.8789   3.6007   0.8108 -0.3296900 1.195756 
1 1 1   -4   13   11 o   21.973   0.4198  482.953   18.443  487.720   26.521  478.489   25.664   22.078   0.6006   21.869   0.5868 0.2096481 0.8396717 
1 1 1   -4   13   12 o   28.493   0.4602  812.525   26.216  806.198   37.555  818.538   36.612   28.385   0.6615   28.602   0.6400 -0.2169819 0.9204783 
1 1 1   -4   13   13 o   47.727   0.6134  2280.21   58.525  2378.76   83.276  2184.02   82.266   48.746   0.8542   46.707   0.8807 2.039471 1.226858 
1 1 1   -4   13   14 o   11.598   0.5396  132.113   11.463  140.876   21.280  128.531   13.605   11.862   0.8970   11.334   0.6002 0.5280533 1.079257 
1 1 1   -4   13   15 f   24.658   0.6246  608.341   30.801   0.0000   0.0000  608.341   30.801  ?   ?    24.658   0.6246      ?      ? 
1 1 1   -4   13   16 o   60.242   1.0391  3635.27  125.196   0.0000   0.0000  3635.27  125.196  ?   ?    60.242   1.0391      ?      ? 
1 1 1   -4   13   17 o   30.423   0.6842  926.315   41.633   0.0000   0.0000  926.315   41.633  ?   ?    30.423   0.6842      ?      ? 
1 1 1   -4   13   18 o   26.528   0.8929  704.719   47.376   0.0000   0.0000  704.719   47.376  ?   ?    26.528   0.8929      ?      ? 
1 1 1   -4   13   19 o   32.305   0.6976  1045.99   45.045  1016.92   64.162  1074.25   63.253   31.860   1.0069   32.749   0.9657 -0.8881702 1.395183 
1 1 1   -4   13   20 o   60.588   1.0416  3688.13  126.198  3613.10  178.719  3762.75  178.223   59.970   1.4901   61.205   1.4559 -1.235714 2.083289 
1 1 1   -4   13   21 o   20.602   0.5516  430.208   21.994  447.138   28.097  403.423   35.342   21.135   0.6647   20.068   0.8805 1.067129 1.103260 
1 1 1   -4   13   22 o   12.955   0.4909  167.567   12.631  171.845   19.131  164.262   16.817   13.100   0.7302   12.810   0.6564 0.2906666 0.9818540 
1 1 1   -4   13   23 o   18.045   0.4725  325.674   17.036  332.754   24.748  319.298   23.486   18.231   0.6787   17.859   0.6575 0.3717384 0.9450115 
1 1 1   -4   13   24 o   15.530   0.5842  239.194   16.971  248.881   30.142  234.697   20.535   15.752   0.9568   15.308   0.6707 0.4435120 1.168450 
1 1 1   -4   13   25 o   32.150   0.7371  1035.97   47.293  944.016   65.438  1136.51   68.426   30.656   1.0673   33.643   1.0169 -2.987631 1.474211 
1 1 1   -4   13   26 o   13.840   0.7589  194.878   20.733  212.763   28.044  173.318   30.790   14.556   0.9633   13.125   1.1730 1.431563 1.517828 
1 1 1   -4   13   27 o   21.443   0.5728  445.241   23.789  525.471   40.065  401.551   29.566   22.876   0.8757   20.010   0.7388 2.866745 1.145697 
1 1 1   -4   13   28 o   14.497   0.5923  203.904   16.245  232.936   28.759  190.301   19.686   15.221   0.9447   13.774   0.7146 1.447395 1.184563 
1 1 1   -4   13   29 o   27.850   0.6000  773.674   31.695  797.323   54.609  761.661   38.922   28.148   0.9700   27.552   0.7063 0.5958767 1.199958 
1 1 1   -4   13   30 o   9.2158   0.7532   83.335   13.310   93.360   22.791   78.146   16.397   9.6171   1.1849   8.8145   0.9301 0.8026171 1.506341 
1 1 1   -4   13   31 o   17.006   0.5656  292.905   16.754  286.156   32.994  295.250   19.448   16.851   0.9790   17.161   0.5666 -0.3093395 1.131123 
1 1 1   -4   13   32 o   17.030   0.5869  304.220   17.087  266.995   33.613  317.191   19.842   16.271   1.0329   17.788   0.5577 -1.516600 1.173852 
1 1 1   -4   13   33 o   32.872   0.6052  1084.90   35.167  1093.95   68.234  1081.63   41.037   32.915   1.0365   32.830   0.6250 0.8473969E-01 1.210382 
1 1 1   -4   13   34 o   19.098   0.5635  367.522   18.939  366.222   36.894  367.986   22.068   19.046   0.9686   19.151   0.5762 -0.1045837 1.126975 
1 1 1   -4   13   35 o   19.685   0.5772  399.194   19.829  371.898   38.439  409.092   23.147   19.180   1.0021   20.190   0.5732 -1.009897 1.154437 
1 1 1   -4   13   36 o   25.468   0.5819  666.265   26.064  626.556   50.047  681.043   30.532   24.890   1.0054   26.046   0.5861 -1.156775 1.163740 
1 1 1   -4   13   37 o   9.0316   0.8129   82.205   14.684   0.0000   0.0000   82.205   14.684  ?   ?    9.0316   0.8129      ?      ? 
1 1 1   -4   13   38 o   2.2590   1.0570 -11.6217   11.911   0.0000   0.0000 -11.6217   11.911  ?   ?    2.2590   1.0570      ?      ? 
1 1 1   -4   13   39 o   19.191   0.6034  370.191   23.159   0.0000   0.0000  370.191   23.159  ?   ?    19.191   0.6034      ?      ? 
1 1 1   -4   13   40 o   4.1321   1.1122   13.289   12.484   6.8433   21.745   16.458   15.248   4.0625   1.6687   4.2017   1.4707 -0.1392760 2.224310 
1 1 1   -4   13   41 o   11.388   0.9462  138.975   20.523  178.483   28.296   95.120   29.812   13.226   1.0697   9.5488   1.5610 3.677410 1.892349 
1 1 1   -4   13   42 o   9.8392   1.0204  101.043   19.521  101.020   24.897  101.080   31.451   9.8871   1.2591   9.7913   1.6061 0.9581280E-01 2.040781 
1 1 1   -4   13   43 o   16.683   1.0174  285.446   33.947  285.446   33.947   0.0000   0.0000   16.683   1.0174  ?   ?       ?      ? 
1 1 1   -4   13   44 o   5.3240   1.5152   31.081   16.906   31.081   16.906   0.0000   0.0000   5.3240   1.5152  ?   ?       ?      ? 
1 1 1   -4   13   45 o   11.693   0.8666  140.087   20.267  140.087   20.267   0.0000   0.0000   11.693   0.8666  ?   ?       ?      ? 
1 1 1   -4   13   46 o   11.409   0.8708  133.884   19.871  133.884   19.871   0.0000   0.0000   11.409   0.8708  ?   ?       ?      ? 
1 1 1   -4   13   47 o   12.007   0.7858  155.877   17.293  162.405   20.988  142.076   30.518   12.546   0.8364   11.468   1.3305 1.078140 1.571603 
1 1 1   -4   13   48 o   4.5301   1.0216   22.617   12.251   36.670   15.546  -0.4132   19.901   5.6521   1.3859   3.4080   1.5014 2.244097 2.043226 
1 1 1   -4   13   49 o   4.7817   1.1310   26.241   12.475   24.850   15.891   28.476   20.140   4.6393   1.5012   4.9241   1.6922 -0.2848849 2.262048 
1 1 1   -4   13   50 o   3.3248   0.9864   5.6930   11.302   11.272   14.091  -4.3698   18.925   3.5385   1.3798   3.1111   1.4100 0.4273746 1.972798 
1 1 1   -4   13   51 o   3.0337   0.9208   3.2810   10.066   0.9289   14.386   5.5373   14.090   2.9256   1.2830   3.1419   1.3211 -0.2163510 1.841542 
1 1 1   -4   14    1 o   60.998   0.7463  3727.99   91.031  3840.90  129.494  3617.68  127.993   61.912   1.0458   60.084   1.0651 1.828194 1.492687 
1 1 1   -4   14    2 o   42.262   0.5723  1788.01   48.371  1824.01   68.816  1752.85   68.004   42.683   0.8061   41.842   0.8126 0.8412704 1.144647 
1 1 1   -4   14    3 o   26.654   0.4575  711.373   24.372  738.500   34.366  683.924   34.570   27.166   0.6325   26.142   0.6612 1.023916 0.9150423 
1 1 1   -4   14    4 o   91.802   1.2810  8483.49  222.620  8455.98  382.007  8497.63  273.946   91.603   2.0851   92.001   1.4888 -0.3986206 2.562096 
1 1 1   -4   14    5 o   40.668   0.6712  1643.03   52.529  1705.58   87.861  1608.23   65.531   41.258   1.0648   40.079   0.8175 1.178478 1.342417 
1 1 1   -4   14    6 o   11.679   0.4789  135.497   10.841  140.595   17.821  132.503   13.659   11.852   0.7518   11.507   0.5935 0.3440266 0.9578488 
1 1 1   -4   14    7 o   90.008   1.2468  8076.53  213.522  8359.95  365.930  7930.22  262.923   91.127   2.0078   88.890   1.4789 2.237030 2.493697 
1 1 1   -4   14    8 o   28.445   0.5569  811.737   30.329  803.481   50.739  816.326   37.831   28.328   0.8956   28.561   0.6623 -0.2337742 1.113845 
1 1 1   -4   14    9 o   63.663   0.7628  4060.48   97.114  4124.85  137.152  3995.76  137.529   64.170   1.0687   63.156   1.0888 1.014141 1.525634 
1 1 1   -4   14   10 o   40.939   0.6610  1656.33   51.594  1749.72   88.451  1608.17   63.520   41.795   1.0581   40.084   0.7923 1.711903 1.321919 
1 1 1   -4   14   11 o  111.648   1.5119 12489.01  319.229 12735.57  551.948 12365.08  391.320  112.353   2.4563  110.944   1.7636 1.408775 3.023864 
1 1 1   -4   14   12 o   52.108   0.7963  2725.63   78.296  2704.03  135.122  2736.54   96.067   51.937   1.3008   52.280   0.9188 -0.3434219 1.592588 
1 1 1   -4   14   13 o   29.493   0.5539  849.045   31.156  941.012   53.913  802.931   38.176   30.659   0.8792   28.327   0.6738 2.332308 1.107742 
1 1 1   -4   14   14 o   48.145   0.7439  2300.42   67.909  2388.23  117.327  2256.19   83.276   48.818   1.2017   47.472   0.8771 1.345142 1.487736 
1 1 1   -4   14   15 o   35.971   0.7301  1295.01   52.526   0.0000   0.0000  1295.01   52.526  ?   ?    35.971   0.7301      ?      ? 
1 1 1   -4   14   16 o   30.505   0.6817  931.309   41.592   0.0000   0.0000  931.309   41.592  ?   ?    30.505   0.6817      ?      ? 
1 1 1   -4   14   17 o   38.897   0.6803  1499.88   49.320  1557.88   88.149  1473.45   59.506   39.428   1.1179   38.366   0.7755 1.061901 1.360524 
1 1 1   -4   14   18 o   44.971   0.7336  2043.70   62.554  2082.40   77.449  1971.09  106.094   45.603   0.8492   44.339   1.1964 1.264194 1.467116 
1 1 1   -4   14   19 o   84.485   1.1940  7224.24  190.211  7313.55  233.780  7049.32  327.174   85.349   1.3695   83.620   1.9563 1.728737 2.388053 
1 1 1   -4   14   20 o   42.113   0.7177  1807.13   57.108  1872.83   70.791  1684.67   96.641   43.244   0.8185   40.981   1.1791 2.262768 1.435345 
1 1 1   -4   14   21 o   11.439   0.6219  120.686   12.977  156.954   25.197  107.594   15.139   12.512   1.0069   10.366   0.7302 2.146481 1.243813 
1 1 1   -4   14   22 o   33.727   0.6161  1109.87   39.613  1237.06   68.689  1046.49   48.488   35.128   0.9777   32.326   0.7500 2.802242 1.232222 
1 1 1   -4   14   23 o   28.773   0.5880  813.396   32.236  882.904   55.662  778.316   39.543   29.671   0.9380   27.875   0.7093 1.795448 1.175982 
1 1 1   -4   14   24 o   21.132   0.5672  445.191   22.593  455.106   39.355  440.317   27.592   21.297   0.9239   20.966   0.6580 0.3315945 1.134312 
1 1 1   -4   14   25 o   43.117   0.7220  1863.95   58.907  1878.94  101.458  1856.32   72.351   43.216   1.1739   43.018   0.8409 0.1977615 1.443988 
1 1 1   -4   14   26 o   21.121   0.5751  438.386   23.455  482.484   39.382  414.145   29.198   21.920   0.8983   20.323   0.7183 1.596231 1.150231 
1 1 1   -4   14   27 o   8.4110   0.7837   68.152   12.609   81.863   21.961   61.410   15.400   9.0081   1.2189   7.8139   0.9854 1.194224 1.567447 
1 1 1   -4   14   28 o   22.243   0.5795  486.263   24.881  537.146   41.830  458.403   30.952   23.113   0.9049   21.373   0.7241 1.740356 1.158936 
1 1 1   -4   14   29 o   36.813   0.6619  1347.70   46.321  1412.04   79.737  1314.92   56.909   37.438   1.0649   36.188   0.7863 1.249359 1.323759 
1 1 1   -4   14   30 o   11.306   0.6564  125.743   13.890  136.921   24.881  120.682   16.742   11.651   1.0678   10.961   0.7637 0.6894932 1.312779 
1 1 1   -4   14   31 o   30.164   0.5990  929.270   31.459  886.734   61.605  944.275   36.590   29.645   1.0390   30.684   0.5962 -1.038593 1.197959 
1 1 1   -4   14   32 o   17.906   0.5602  321.714   17.577  323.413   34.553  321.120   20.417   17.915   0.9643   17.896   0.5704 0.1943779E-01 1.120408 
1 1 1   -4   14   33 o   11.924   0.6657  151.514   13.555  127.679   26.376  160.066   15.801   11.222   1.1753   12.627   0.6257 -1.405260 1.331428 
1 1 1   -4   14   34 o   17.440   0.5893  315.935   17.917  286.655   34.530  326.722   20.959   16.836   1.0255   18.043   0.5808 -1.206442 1.178515 
1 1 1   -4   14   35 o   5.9403   1.0884   38.245   12.755   33.081   21.543   41.033   15.827   5.6466   1.7377   6.2340   1.3110 -0.5873909 2.176705 
1 1 1   -4   14   36 o   4.1814   0.9899   17.328   10.552  -4.5085   20.601   25.096   12.287   3.4888   1.5325   4.8741   1.2534 -1.385298 1.979747 
1 1 1   -4   14   37 o   17.012   0.6021  290.730   20.487   0.0000   0.0000  290.730   20.487  ?   ?    17.012   0.6021      ?      ? 
1 1 1   -4   14   38 o   29.503   0.7785  877.546   45.937   0.0000   0.0000  877.546   45.937  ?   ?    29.503   0.7785      ?      ? 
1 1 1   -4   14   39 o   6.8055   1.7160   50.232   23.352   50.232   23.352   0.0000   0.0000   6.8055   1.7160  ?   ?       ?      ? 
1 1 1   -4   14   40 f   14.762   1.0767  222.146   31.788  222.146   31.788   0.0000   0.0000   14.762   1.0767  ?   ?       ?      ? 
1 1 1   -4   14   41 o   13.969   1.0601  199.300   29.618  199.300   29.618   0.0000   0.0000   13.969   1.0601  ?   ?       ?      ? 
1 1 1   -4   14   42 o   10.598   0.9745  119.130   20.251  130.323   27.046  104.848   30.551   11.227   1.2045   9.9696   1.5322 1.257484 1.948983 
1 1 1   -4   14   43 f   8.3551   1.0649   75.252   16.960  110.311   25.105   45.818   23.003   10.304   1.2182   6.4060   1.7471 3.898143 2.129878 
1 1 1   -4   14   44 o   13.976   0.5630  199.341   15.721  189.710   22.279  208.894   22.187   13.632   0.8172   14.319   0.7747 -0.6874857 1.126054 
1 1 1   -4   14   45 o   10.387   0.6394  110.826   13.271  117.511   19.111  104.600   18.443   10.692   0.8937   10.081   0.9147 0.6109533 1.278808 
1 1 1   -4   14   46 o   4.0629   1.0259   13.565   12.682   28.151   15.376 -17.4730   22.429   5.0218   1.4500   3.1039   1.4517 1.917904 2.051779 
1 1 1   -4   14   47 o   21.113   0.6552  464.512   25.666  462.626   31.020  468.604   45.703   21.216   0.7310   21.011   1.0876 0.2051697 1.310458 
1 1 1   -4   14   48 o   4.9572   1.4948   28.534   16.052   28.534   16.052   0.0000   0.0000   4.9572   1.4948  ?   ?       ?      ? 
1 1 1   -4   14   49 o   7.5471   0.9925   70.350   13.752   83.786   17.534   48.873   22.167   8.8508   0.9905   6.2434   1.7202 2.607424 1.985020 
1 1 1   -4   14   50 o   7.2803   1.0077   64.185   13.515   67.822   16.691   57.262   23.028   7.8794   1.0592   6.6813   1.7147 1.198097 2.015473 
1 1 1   -4   15    1 o   25.088   0.4505  629.089   22.590  658.318   32.571  601.996   31.358   25.649   0.6349   24.527   0.6393 1.121853 0.9009963 
1 1 1   -4   15    2 o   49.457   0.6371  2449.38   63.012  2435.43   89.621  2463.01   88.614   49.317   0.9086   49.597   0.8933 -0.2795143 1.274229 
1 1 1   -4   15    3 o   37.633   0.5335  1418.01   40.137  1466.67   56.744  1369.29   56.780   38.280   0.7412   36.987   0.7676 1.293808 1.067003 
1 1 1   -4   15    4 o   30.331   0.5724  926.709   33.202  900.942   55.424  941.132   41.465   29.996   0.9239   30.667   0.6761 -0.6712341 1.144808 
1 1 1   -4   15    5 o   64.236   1.0766  4141.43  138.294  4199.52  194.989  4082.63  196.171   64.692   1.5071   63.781   1.5379 0.9112358 2.153187 
1 1 1   -4   15    6 o   40.255   0.7692  1626.28   61.808  1719.17   86.663  1530.11   88.176   41.429   1.0459   39.080   1.1282 2.349571 1.538401 
1 1 1   -4   15    7 o   36.429   0.6286  1319.21   44.221  1364.27   73.290  1293.42   55.453   36.909   0.9928   35.948   0.7713 0.9609184 1.257218 
1 1 1   -4   15    8 o   83.994   1.1667  6989.16  186.890  7392.81  320.270  6780.73  230.136   85.762   1.8672   82.227   1.3994 3.534851 2.333407 
1 1 1   -4   15    9 o   12.644   0.4859  154.123   11.778  180.261   20.338  140.936   14.446   13.420   0.7577   11.868   0.6086 1.552053 0.9718777 
1 1 1   -4   15   10 o   96.445   1.3249  9313.35  241.839  9457.62  417.127  9240.30  296.815   96.929   2.1517   95.962   1.5465 0.9667435 2.649839 
1 1 1   -4   15   11 o   44.328   0.6995  1950.53   58.942  2022.39  101.285  1913.73   72.479   44.931   1.1271   43.725   0.8288 1.205940 1.399038 
1 1 1   -4   15   12 o   30.340   0.4762  920.519   28.888  952.508   41.444  890.288   40.289   30.853   0.6716   29.828   0.6754 1.024815 0.9524765 
1 1 1   -4   15   13 o   6.2142   0.6252   41.570   7.0923   30.282   11.094   49.370   9.2230   5.4044   1.0643   7.0240   0.6565 -1.619613 1.250497 
1 1 1   -4   15   14 o   60.558   0.7343  3673.89   88.937  3694.68  126.525  3653.58  125.040   60.727   1.0417   60.389   1.0353 0.3379936 1.468688 
1 1 1   -4   15   15 o   95.292   1.3182  9068.28  236.540  9336.06  413.435  8937.97  288.407   96.236   2.1480   94.348   1.5284 1.887390 2.636309 
1 1 1   -4   15   16 o   66.055   1.1152  4372.69  147.326   0.0000   0.0000  4372.69  147.326  ?   ?    66.055   1.1152      ?      ? 
1 1 1   -4   15   17 o   38.174   0.7634  1458.89   58.281   0.0000   0.0000  1458.89   58.281  ?   ?    38.174   0.7634      ?      ? 
1 1 1   -4   15   18 o   60.240   1.0328  3647.22  124.373  3524.00  176.281  3769.35  175.501   59.221   1.4883   61.259   1.4324 -2.037640 2.065676 
1 1 1   -4   15   19 o   36.196   0.7345  1313.15   53.156  1359.36   75.698  1268.20   74.661   36.825   1.0278   35.567   1.0496 1.257957 1.469010 
1 1 1   -4   15   20 o   11.173   0.6680  121.191   14.677  148.618   23.490  103.627   18.798   12.177   0.9645   10.169   0.9243 2.007833 1.335902 
1 1 1   -4   15   21 o   42.159   0.6967  1755.34   55.770  1865.61   96.577  1700.18   68.310   43.121   1.1198   41.196   0.8291 1.925583 1.393344 
1 1 1   -4   15   22 o   24.556   0.5725  601.171   26.336  613.255   46.425  595.437   31.980   24.727   0.9387   24.384   0.6558 0.3433151 1.145098 
1 1 1   -4   15   23 o   32.904   0.5892  1075.80   34.033  1106.24   67.128  1065.27   39.483   33.193   1.0112   32.615   0.6053 0.5784798 1.178496 
1 1 1   -4   15   24 o   14.799   0.5703  224.688   14.254  210.148   29.059  229.295   16.357   14.465   1.0045   15.133   0.5404 -0.6682911 1.140655 
1 1 1   -4   15   25 o   9.1164   0.6885   83.561   10.262   83.437   22.253   83.594   11.566   9.0993   1.2228   9.1335   0.6332 -0.3418827E-01 1.376969 
1 1 1   -4   15   26 o   62.049   0.9240  3833.25  109.537  4075.64  187.102  3706.86  135.111   63.436   1.4747   60.663   1.1136 2.773006 1.847966 
1 1 1   -4   15   27 f   28.583   0.6165  825.401   33.656  806.348   56.381  835.948   41.949   28.304   0.9960   28.862   0.7267 -0.5587807 1.232934 
1 1 1   -4   15   28 o   32.182   0.6370  1036.50   39.283  1057.73   66.057  1024.89   48.861   32.412   1.0190   31.953   0.7646 0.4598846 1.273965 
1 1 1   -4   15   29 o   15.416   0.5790  230.873   16.941  263.817   29.788  215.124   20.596   16.192   0.9199   14.640   0.7034 1.551480 1.157968 
1 1 1   -4   15   30 o   17.845   0.5739  313.635   19.400  340.513   33.912  300.560   23.653   18.387   0.9222   17.303   0.6835 1.084562 1.147861 
1 1 1   -4   15   31 f   29.720   0.6305  900.536   35.307  852.941   60.338  925.318   43.539   29.083   1.0373   30.358   0.7171 -1.275154 1.261068 
1 1 1   -4   15   32 o   19.075   0.5562  364.288   18.748  369.991   36.468  362.240   21.857   19.149   0.9522   19.001   0.5752 0.1474743 1.112447 
1 1 1   -4   15   33 o   18.283   0.5696  340.403   18.264  328.424   35.471  344.724   21.305   18.032   0.9836   18.535   0.5747 -0.5032578 1.139196 
1 1 1   -4   15   34 o   10.846   0.7073  116.738   14.589  126.001   25.250  112.097   17.874   11.147   1.1326   10.546   0.8474 0.6005936 1.414549 
1 1 1   -4   15   35 o   5.7954   1.2011   35.695   16.203   51.939   21.169   12.717   25.177   6.9801   1.5561   4.6108   1.8301 2.369328 2.402249 
1 1 1   -4   15   36 o   17.780   1.1122  320.861   39.552   0.0000   0.0000  320.861   39.552  ?   ?    17.780   1.1122      ?      ? 
1 1 1   -4   15   37 o   10.903   1.3353  121.698   29.119   0.0000   0.0000  121.698   29.119  ?   ?    10.903   1.3353      ?      ? 
1 1 1   -4   15   38 f   13.096   1.2325  175.356   32.280   0.0000   0.0000  175.356   32.280  ?   ?    13.096   1.2325      ?      ? 
1 1 1   -4   15   39 o   12.139   1.1586  150.525   28.128  150.525   28.128   0.0000   0.0000   12.139   1.1586  ?   ?       ?      ? 
1 1 1   -4   15   40 o   17.749   0.6299  320.052   21.170  317.921   36.246  321.156   26.081   17.664   1.0260   17.835   0.7312 -0.1714764 1.259891 
1 1 1   -4   15   41 o   19.191   0.6052  381.917   20.342  357.600   39.201  390.878   23.797   18.689   1.0487   19.693   0.6042 -1.003727 1.210346 
1 1 1   -4   15   42 o   20.179   0.5857  409.308   21.043  424.977   40.592  403.550   24.607   20.364   0.9967   19.994   0.6154 0.3694878 1.171336 
1 1 1   -4   15   43 o   7.3859   0.8234   56.746   12.151   54.128   17.229   59.336   17.139   7.2088   1.1950   7.5629   1.1331 -0.3540845 1.646816 
1 1 1   -4   15   44 o   13.384   0.5690  182.789   15.214  186.197   22.116  179.727   20.963   13.498   0.8192   13.271   0.7898 0.2264977 1.137934 
1 1 1   -4   15   45 o   12.106   0.5961  150.339   14.424  154.804   20.832  146.228   19.991   12.276   0.8485   11.936   0.8374 0.3408213 1.192148 
1 1 1   -4   15   46 o   4.5156   1.1389   21.302   12.752   23.821   15.510   16.046   22.406   4.6471   1.4809   4.3841   1.7308 0.2630630 2.277856 
1 1 1   -4   15   47 o   7.3173   1.0365   58.707   14.054   51.904   17.239   72.188   24.268   6.7890   1.3171   7.8455   1.6008 -1.056528 2.073011 
1 1 1   -4   15   48 o   11.384   0.7914  140.585   16.453  141.860   19.754  137.698   29.726   11.648   0.8480   11.121   1.3365 0.5267649 1.582834 
1 1 1   -4   15   49 o   10.820   0.7795  132.504   15.972  148.694   20.572  107.935   25.343   11.859   0.8674   9.7821   1.2954 2.076451 1.558955 
1 1 1   -4   15   50 o   4.5340   1.0965   25.486   12.297   30.634   15.942   17.924   19.321   4.9671   1.4879   4.1008   1.6110 0.8662457 2.192942 
1 1 1   -4   16    1 o   80.596   1.3096  6528.30  211.090  6537.49  299.979  6519.29  297.094   80.650   1.8597   80.541   1.8444 0.1089401 2.619220 
1 1 1   -4   16    2 o   23.337   0.5934  545.569   27.669  533.991   39.727  556.475   38.558   23.096   0.8601   23.578   0.8177 -0.4824505 1.186708 
1 1 1   -4   16    3 o   57.347   0.8518  3284.94   92.814  3330.22  158.785  3261.45  114.390   57.627   1.3777   57.067   1.0022 0.5606461 1.703675 
1 1 1   -4   16    4 o   15.675   0.4807  245.622   14.525  246.787   24.010  244.949   18.241   15.703   0.7645   15.647   0.5829 0.5576038E-01 0.9613823 
1 1 1   -4   16    5 o   52.449   0.9243  2762.90   96.744  2952.12  136.171  2570.05  137.472   54.271   1.2546   50.627   1.3577 3.643600 1.848579 
1 1 1   -4   16    6 o   42.778   0.8029  1837.25   68.551  1944.19   95.984  1725.91   97.937   44.055   1.0894   41.502   1.1799 2.552849 1.605895 
1 1 1   -4   16    7 o   31.209   0.6726  977.251   41.889  1020.00   58.255  931.478   60.278   31.919   0.9126   30.499   0.9882 1.419659 1.345101 
1 1 1   -4   16    8 o   8.7114   0.6463   76.992   11.096   89.706   15.431   63.384   15.965   9.4669   0.8150   7.9558   1.0034 1.511152 1.292679 
1 1 1   -4   16    9 o   60.116   0.8822  3581.09  101.353  3758.67  172.643  3487.70  125.198   61.222   1.4100   59.010   1.0608 2.212086 1.764479 
1 1 1   -4   16   10 o   93.885   1.2965  8838.75  230.369  8922.97  396.774  8795.92  282.944   94.145   2.1072   93.625   1.5111 0.5204391 2.593025 
1 1 1   -4   16   11 o   38.601   0.6363  1462.60   47.024  1591.94   80.402  1395.35   57.974   39.866   1.0084   37.336   0.7764 2.529999 1.272647 
1 1 1   -4   16   12 o   45.896   0.7248  2106.16   63.002  2122.89  108.360  2097.61   77.436   46.020   1.1773   45.772   0.8459 0.2484818 1.449688 
1 1 1   -4   16   13 o   38.143   0.6586  1470.99   47.229  1415.94   81.465  1498.86   57.964   37.590   1.0836   38.696   0.7490 -1.105888 1.317240 
1 1 1   -4   16   14 o   19.172   0.5896  367.779   22.606   0.0000   0.0000  367.779   22.606  ?   ?    19.172   0.5896      ?      ? 
1 1 1   -4   16   15 o   50.971   0.9071  2601.98   92.473   0.0000   0.0000  2601.98   92.473  ?   ?    50.971   0.9071      ?      ? 
1 1 1   -4   16   16 o   28.448   0.6604  810.038   37.572   0.0000   0.0000  810.038   37.572  ?   ?    28.448   0.6604      ?      ? 
1 1 1   -4   16   17 o   25.701   0.6365  662.758   32.635  645.247   47.515  678.396   44.901   25.377   0.9362   26.025   0.8627 -0.6474800 1.273037 
1 1 1   -4   16   18 o   28.917   0.6609  837.660   38.213  849.474   54.863  826.529   53.255   29.115   0.9422   28.720   0.9271 0.3949299 1.321847 
1 1 1   -4   16   19 o   25.751   0.6449  664.089   33.179  673.173   48.196  655.906   45.745   25.917   0.9298   25.584   0.8940 0.3324013 1.289893 
1 1 1   -4   16   20 o   67.997   0.9322  4630.92  110.497  4676.03  219.200  4615.54  127.942   68.140   1.6085   67.855   0.9428 0.2848511 1.864378 
1 1 1   -4   16   21 o   9.2378   0.6697   79.377   11.073   99.788   22.098   72.533   12.796   9.9676   1.1085   8.5080   0.7520 1.459544 1.339473 
1 1 1   -4   16   22 o   29.177   0.6048  860.098   33.178  835.145   57.347  872.652   40.677   28.842   0.9941   29.513   0.6891 -0.6706581 1.209645 
1 1 1   -4   16   23 o   15.374   0.5310  227.381   14.292  256.891   28.932  217.857   16.437   15.999   0.9042   14.750   0.5572 1.248966 1.062090 
1 1 1   -4   16   24 o   22.820   0.5363  519.877   21.419  527.352   42.296  517.299   24.840   22.913   0.9229   22.727   0.5465 0.1868916 1.072601 
1 1 1   -4   16   25 o   25.784   0.5612  670.476   25.131  660.758   49.832  673.791   29.102   25.634   0.9720   25.933   0.5611 -0.2994595 1.122319 
1 1 1   -4   16   26 o   40.014   0.6538  1598.35   45.829  1634.70   90.518  1585.81   53.143   40.264   1.1241   39.764   0.6682 0.5004501 1.307680 
1 1 1   -4   16   27 o   29.954   0.6190  898.024   35.559  915.054   59.668  888.644   44.282   30.153   0.9894   29.756   0.7441 0.3969250 1.237988 
1 1 1   -4   16   28 o   31.933   0.6310  1010.99   38.836  1079.66   65.108  973.065   48.387   32.741   0.9943   31.126   0.7773 1.614985 1.262062 
1 1 1   -4   16   29 f   37.997   0.8032  1459.15   60.986  1452.37   84.451  1466.55   88.162   37.913   1.1138   38.081   1.1575 -0.1688576 1.606356 
1 1 1   -4   16   30 o   11.841   0.6941  149.196   15.068  119.615   25.744  164.609   18.583   10.878   1.1833   12.804   0.7257 -1.925871 1.388108 
1 1 1   -4   16   31 o   18.090   0.7093  328.220   25.577  299.745   34.568  362.667   38.021   17.229   1.0032   18.952   1.0031 -1.722303 1.418669 
1 1 1   -4   16   32 o   44.094   0.8804  1977.47   77.528  2026.37  107.700  1924.88  111.690   44.682   1.2052   43.506   1.2836 1.176346 1.760720 
1 1 1   -4   16   33 o   4.5245   1.0339   8.6539   14.944   41.912   19.640 -37.0777   23.031   6.2697   1.5698   2.7794   1.3458 3.490278 2.067770 
1 1 1   -4   16   34 o   35.845   1.0961  1302.33   78.581  1302.33   78.581   0.0000   0.0000   35.845   1.0961  ?   ?       ?      ? 
1 1 1   -4   16   35 o   10.680   0.9099  114.280   19.267   98.607   25.418  135.445   29.538   9.8337   1.2924   11.527   1.2813 -1.693316 1.819878 
1 1 1   -4   16   36 o   12.169   1.2446  151.090   30.290   0.0000   0.0000  151.090   30.290  ?   ?    12.169   1.2446      ?      ? 
1 1 1   -4   16   37 o   16.308   0.6126  267.343   19.982   0.0000   0.0000  267.343   19.982  ?   ?    16.308   0.6126      ?      ? 
1 1 1   -4   16   38 o   28.139   0.7337  798.506   41.289   0.0000   0.0000  798.506   41.289  ?   ?    28.139   0.7337      ?      ? 
1 1 1   -4   16   39 o   3.8874   1.0656   6.5686   11.740   21.099   20.001  -1.0696   14.501   4.7466   1.6824   3.0282   1.3084 1.718365 2.131269 
1 1 1   -4   16   40 o   14.291   0.6605  204.861   17.918  217.022   30.994  198.756   21.960   14.570   1.0637   14.013   0.7835 0.5563602 1.321092 
1 1 1   -4   16   41 o   14.643   0.6241  215.546   16.232  224.738   31.456  212.210   18.951   14.792   1.0632   14.493   0.6538 0.2989960 1.248152 
1 1 1   -4   16   42 o   17.868   0.5938  327.398   18.964  320.449   35.806  330.108   22.357   17.659   1.0138   18.076   0.6184 -0.4173164 1.187531 
1 1 1   -4   16   43 o   12.052   0.5973  148.673   14.375  145.898   20.812  151.206   19.880   11.936   0.8718   12.169   0.8169 -0.2326698 1.194698 
1 1 1   -4   16   44 o   11.932   0.5992  146.058   14.276  144.743   20.719  147.247   19.700   11.872   0.8726   11.992   0.8214 -0.1202040 1.198368 
1 1 1   -4   16   45 o   2.9244   0.9014  -1.2706   9.9965  -5.1150   14.431   2.2760   13.861   2.7719   1.2459   3.0768   1.3029 -0.3049693 1.802734 
1 1 1   -4   16   46 o   3.6657   0.9873   11.194   10.323   4.8453   14.885   17.078   14.330   3.2766   1.3664   4.0548   1.4254 -0.7782257 1.974512 
1 1 1   -4   16   47 o   12.464   0.7313  159.154   17.212  147.535   20.834  184.136   30.549   11.878   0.8770   13.049   1.1705 -1.170970 1.462613 
1 1 1   -4   16   48 o   16.138   0.6926  280.707   20.863  286.007   25.544  270.088   36.159   16.565   0.7710   15.711   1.1507 0.8539095 1.385141 
1 1 1   -4   16   49 o   6.9079   1.0046   53.899   13.956   27.833   18.134   91.771   21.858   4.7635   1.6060   9.0523   1.2073 -4.288835 2.009210 
1 1 1   -4   17    1 o   49.580   1.2390  2463.43  122.861   0.0000   0.0000  2463.43  122.861  ?   ?    49.580   1.2390      ?      ? 
1 1 1   -4   17    2 o   61.064   1.0337  3739.71  126.208  3858.52  179.337  3623.12  177.645   62.026   1.4457   60.101   1.4779 1.925720 2.067384 
1 1 1   -4   17    3 o   62.649   0.8741  3952.52   95.583  3972.90  110.967  3893.93  188.162   62.997   0.8807   62.302   1.5101 0.6947517 1.748153 
1 1 1   -4   17    4 o   24.458   0.6071  598.846   29.696  603.100   41.892  594.548   42.102   24.545   0.8533   24.371   0.8638 0.1749420 1.214220 
1 1 1   -4   17    5 o   84.211   1.3697  7139.08  230.280  7600.58  324.925  6673.35  326.410   86.965   1.8681   81.458   2.0036 5.507393 2.739375 
1 1 1   -4   17    6 o   30.938   0.6682  959.641   41.292  990.774   57.545  926.596   59.285   31.457   0.9147   30.419   0.9745 1.038435 1.336493 
1 1 1   -4   17    7 o   9.6645   0.6244   94.661   11.909  109.381   16.559   78.890   17.140   10.453   0.7920   8.8756   0.9656 1.577855 1.248875 
1 1 1   -4   17    8 o   81.258   1.3258  6643.40  215.364  6805.56  302.948  6477.71  306.220   82.269   1.8412   80.247   1.9080 2.022346 2.651506 
1 1 1   -4   17    9 o   32.818   0.6941  1079.56   45.501  1096.44   63.086  1061.26   65.688   33.087   0.9533   32.549   1.0091 0.5381699 1.388189 
1 1 1   -4   17   10 f   51.348   0.7165  2539.89   66.013  2871.46  128.511  2421.04   76.940   53.519   1.2006   49.178   0.7823 4.340885 1.432973 
1 1 1   -4   17   11 o   37.747   0.6098  1433.31   40.561  1412.62   78.702  1440.79   47.331   37.549   1.0480   37.945   0.6237 -0.3959656 1.219535 
1 1 1   -4   17   12 o   74.997   0.9931  5591.51  130.466  5752.32  258.144  5536.34  151.197   75.654   1.7061   74.340   1.0169 1.314003 1.986160 
1 1 1   -4   17   13 o   48.981   0.7057  2348.74   61.204  2521.46  120.331  2288.47   71.086   50.148   1.1998   47.814   0.7434 2.334072 1.411391 
1 1 1   -4   17   14 f   26.261   0.5350  690.028   28.099   0.0000   0.0000  690.028   28.099  ?   ?    26.261   0.5350      ?      ? 
1 1 1   -4   17   15 o   8.9583   0.5357   80.301   9.5987   0.0000   0.0000   80.301   9.5987  ?   ?    8.9583   0.5357      ?      ? 
1 1 1   -4   17   16 o   29.486   0.5608  870.029   33.073   0.0000   0.0000  870.029   33.073  ?   ?    29.486   0.5608      ?      ? 
1 1 1   -4   17   17 o   38.675   0.7738  1498.04   59.850   0.0000   0.0000  1498.04   59.850  ?   ?    38.675   0.7738      ?      ? 
1 1 1   -4   17   18 o   9.2454   0.6466   81.928   10.623   93.837   21.067   77.868   12.302   9.6721   1.0891   8.8187   0.6975 0.8533983 1.293258 
1 1 1   -4   17   19 o   33.454   0.6300  1129.35   39.796  1098.78   68.227  1145.12   48.994   33.095   1.0308   33.813   0.7245 -0.7180481 1.259919 
1 1 1   -4   17   20 o   54.037   0.7677  2874.18   73.056  3057.58  144.498  2811.20   84.676   55.117   1.3108   52.957   0.7995 2.159756 1.535406 
1 1 1   -4   17   21 o   18.490   0.5030  329.855   16.251  368.838   32.915  317.290   18.687   19.176   0.8582   17.803   0.5248 1.373755 1.005979 
1 1 1   -4   17   22 o   38.136   0.6278  1444.33   42.091  1491.82   82.894  1427.82   48.858   38.522   1.0759   37.750   0.6471 0.7716713 1.255548 
1 1 1   -4   17   23 o   31.903   0.5745  1001.71   32.443  1063.75   63.645  979.926   37.711   32.532   0.9782   31.273   0.6029 1.258858 1.149071 
1 1 1   -4   17   24 o   19.644   0.5464  397.217   18.448  367.618   36.549  407.336   21.370   19.121   0.9557   20.166   0.5299 -1.044346 1.092777 
1 1 1   -4   17   25 o   33.306   0.6320  1164.53   36.094  1018.16   70.615  1216.29   41.994   31.779   1.1110   34.833   0.6028 -3.054455 1.264017 
1 1 1   -4   17   26 o   31.233   0.5969  994.367   32.538  950.591   63.530  1009.93   37.884   30.724   1.0339   31.742   0.5967 -1.018431 1.193746 
1 1 1   -4   17   27 o   10.825   0.6720  114.091   14.190  135.403   23.419  101.729   17.836   11.593   1.0100   10.057   0.8867 1.536011 1.344028 
1 1 1   -4   17   28 o   8.2168   1.0049   69.105   16.064   65.097   21.301   74.391   24.460   8.0090   1.3298   8.4246   1.5070 -0.4156027 2.009846 
1 1 1   -4   17   29 o   29.569   0.7309  881.014   43.182  869.974   59.572  893.237   62.685   29.379   1.0139   29.760   1.0532 -0.3809280 1.461888 
1 1 1   -4   17   30 o   25.713   0.7121  668.288   36.518  678.344   50.021  656.813   53.437   25.931   0.9645   25.496   1.0479 0.4349556 1.424233 
1 1 1   -4   17   31 o   28.214   0.7281  804.427   41.003  801.344   56.184  807.942   59.977   28.165   0.9974   28.262   1.0611 -0.9696770E-01 1.456270 
1 1 1   -4   17   32 o   18.701   0.7160  353.922   26.644  356.574   35.990  350.707   39.632   18.790   0.9577   18.613   1.0646 0.1769009 1.432017 
1 1 1   -4   17   33 o   24.814   0.5984  616.005   28.308  636.159   48.259  605.433   34.954   25.092   0.9616   24.536   0.7123 0.5565720 1.196707 
1 1 1   -4   17   34 o   19.637   0.5660  393.889   19.638  376.792   37.610  400.297   23.026   19.305   0.9741   19.969   0.5766 -0.6641407 1.131967 
1 1 1   -4   17   35 o   12.795   0.6498  164.611   16.629   0.0000   0.0000  164.611   16.629  ?   ?    12.795   0.6498      ?      ? 
1 1 1   -4   17   36 o   24.245   0.5925  590.627   28.729   0.0000   0.0000  590.627   28.729  ?   ?    24.245   0.5925      ?      ? 
1 1 1   -4   17   37 f   20.417   0.5925  419.137   24.194   0.0000   0.0000  419.137   24.194  ?   ?    20.417   0.5925      ?      ? 
1 1 1   -4   17   38 o   10.024   0.8200  108.829   14.855   87.108   25.929  119.442   18.125   9.1814   1.4120   10.866   0.8340 -1.684551 1.639931 
1 1 1   -4   17   39 o   25.094   0.6143  631.026   29.466  664.313   50.144  613.469   36.417   25.545   0.9815   24.643   0.7389 0.9021511 1.228536 
1 1 1   -4   17   40 o   10.779   0.7357  110.654   15.163  149.590   26.687   92.089   18.427   12.063   1.1061   9.4945   0.9704 2.568392 1.471470 
1 1 1   -4   17   41 f   7.6577   0.9431   62.075   12.284   62.753   24.150   61.839   14.267   7.5351   1.6483   7.7802   0.9169 -0.2451043 1.886170 
1 1 1   -4   17   42 o   4.6667   1.1152   20.814   11.238   27.117   21.969   18.580   13.078   5.1106   1.7667   4.2228   1.3613 0.8878417 2.230341 
1 1 1   -4   17   43 o   6.2807   0.9561   43.513   11.635   39.828   17.071   46.709   15.900   5.9940   1.4416   6.5674   1.2563 -0.5733910 1.912228 
1 1 1   -4   17   44 o   15.210   0.5364  236.654   16.309  231.277   23.281  241.835   22.854   15.034   0.7743   15.387   0.7426 -0.3533621 1.072859 
1 1 1   -4   17   45 o   10.088   0.6499  105.703   13.104  108.444   18.986  103.210   18.109   10.209   0.9299   9.9682   0.9083 0.2404785 1.299893 
1 1 1   -4   17   46 o   12.145   0.5880  153.261   14.279  157.510   20.483  149.245   19.917   12.308   0.8321   11.982   0.8311 0.3267746 1.176076 
1 1 1   -4   17   47 o   10.823   0.7862  126.877   15.908  127.763   19.452  125.089   27.644   11.029   0.8819   10.617   1.3019 0.4120893 1.572462 
1 1 1   -4   17   48 o   2.4509   0.8344 -20.4018   12.020 -16.7430   15.776 -25.4654   18.559   2.4305   1.1604   2.4713   1.1994 -0.4078555E-01 1.668810 
1 1 1   -4   17   49 f   10.064   0.8348  116.525   16.247  129.597   21.460   98.973   24.867   10.914   0.9832   9.2139   1.3494 1.700035 1.669612 
1 1 1   -4   18    1 o   35.057   0.6308  1243.23   42.521  1278.68   53.663  1183.44   69.701   35.742   0.7507   34.372   1.0139 1.369968 1.261581 
1 1 1   -4   18    2 o   91.430   1.2948  8572.18  222.146  8917.40  273.853  7907.93  379.874   94.268   1.4525   88.591   2.1440 5.676773 2.589678 
1 1 1   -4   18    3 o   32.371   0.6121  1069.68   37.540  1117.67   46.773  982.804   62.931   33.418   0.6998   31.323   1.0045 2.094494 1.224279 
1 1 1   -4   18    4 o   32.487   0.9691  1057.09   62.970   0.0000   0.0000  1057.09   62.970  ?   ?    32.487   0.9691      ?      ? 
1 1 1   -4   18    5 o   29.438   0.9335  867.867   54.961   0.0000   0.0000  867.867   54.961  ?   ?    29.438   0.9335      ?      ? 
1 1 1   -4   18    6 o   32.689   0.9870  1070.37   64.530   0.0000   0.0000  1070.37   64.530  ?   ?    32.689   0.9870      ?      ? 
1 1 1   -4   18    7 o   60.999   1.0444  3738.91  127.282  3885.05  178.617  3588.13  181.424   62.218   1.4354   59.781   1.5174 2.437397 2.088777 
1 1 1   -4   18    8 o   18.265   0.6001  335.416   21.828  363.249   30.452  306.003   31.305   19.049   0.7993   17.481   0.8954 1.567739 1.200298 
1 1 1   -4   18    9 o   32.397   0.6973  1054.98   45.021  1116.20   62.367  988.373   65.056   33.385   0.9341   31.409   1.0356 1.975151 1.394628 
1 1 1   -4   18   10 o   69.417   1.1598  4843.32  160.972  4917.12  225.917  4767.21  229.421   69.960   1.6146   68.875   1.6655 1.084923 2.319665 
1 1 1   -4   18   11 o   54.237   0.7564  2877.99   73.026  3102.65  142.505  2797.99   85.040   55.612   1.2812   52.863   0.8044 2.749748 1.512795 
1 1 1   -4   18   12 o   47.769   0.7016  2275.63   59.099  2310.08  115.396  2263.38   68.808   47.990   1.2023   47.549   0.7236 0.4411888 1.403231 
1 1 1   -4   18   13 o   57.255   0.8195  3282.92   93.836   0.0000   0.0000  3282.92   93.836  ?   ?    57.255   0.8195      ?      ? 
1 1 1   -4   18   14 o   16.503   0.4918  272.497   16.231   0.0000   0.0000  272.497   16.231  ?   ?    16.503   0.4918      ?      ? 
1 1 1   -4   18   15 o   85.838   1.1397  7392.06  195.661   0.0000   0.0000  7392.06  195.661  ?   ?    85.838   1.1397      ?      ? 
1 1 1   -4   18   16 o   40.669   0.7996  1656.72   65.039   0.0000   0.0000  1656.72   65.039  ?   ?    40.669   0.7996      ?      ? 
1 1 1   -4   18   17 o   4.3479   0.9255   16.333   7.2782   24.769   16.675   14.347   8.0895   4.9653   1.5289   3.7305   1.0434 1.234838 1.850980 
1 1 1   -4   18   18 o   35.571   0.6387  1266.28   43.081  1277.24   73.912  1260.64   53.019   35.672   1.0360   35.471   0.7474 0.2007332 1.277438 
1 1 1   -4   18   19 o   61.865   0.9123  3831.03  107.092  3919.69  184.055  3785.66  131.676   62.341   1.4762   61.389   1.0725 0.9521561 1.824639 
1 1 1   -4   18   20 o   57.494   0.8013  3234.08   81.380  3515.56  160.985  3137.46   94.318   59.059   1.3629   55.928   0.8432 3.130592 1.602662 
1 1 1   -4   18   21 f   61.678   0.8884  3891.11   94.808  3716.44  187.424  3951.17  109.906   60.614   1.5460   62.742   0.8759 -2.128029 1.776891 
1 1 1   -4   18   22 o   36.738   0.6279  1367.80   40.310  1330.30   78.919  1381.04   46.887   36.355   1.0854   37.121   0.6315 -0.7667198 1.255772 
1 1 1   -4   18   23 o   34.604   0.6106  1210.85   36.922  1186.38   72.416  1219.45   42.920   34.327   1.0548   34.880   0.6153 -0.5528526 1.221102 
1 1 1   -4   18   24 o   16.504   0.6942  273.679   22.748  270.379   30.319  277.930   34.409   16.396   0.9246   16.612   1.0357 -0.2153225 1.388352 
1 1 1   -4   18   25 o   24.893   0.6971  625.560   34.575  652.752   47.580  595.135   50.329   25.476   0.9338   24.310   1.0351 1.166162 1.394104 
1 1 1   -4   18   26 o   22.096   0.6871  490.486   30.276  477.492   41.050  505.984   44.833   21.780   0.9424   22.412   1.0002 -0.6311798 1.374212 
1 1 1   -4   18   27 o   16.179   0.7135  263.109   22.959  255.985   30.699  272.150   34.584   15.937   0.9631   16.420   1.0531 -0.4830704 1.427087 
1 1 1   -4   18   28 o   26.276   0.7083  693.592   37.150  661.787   50.640  730.653   54.666   25.629   0.9880   26.923   1.0152 -1.294836 1.416582 
1 1 1   -4   18   29 o   33.903   0.7644  1160.53   51.786  1126.50   71.455  1198.17   75.159   33.383   1.0702   34.422   1.0917 -1.038193 1.528805 
1 1 1   -4   18   30 o   33.700   0.6573  1158.43   41.728  1106.94   71.491  1185.04   51.390   33.074   1.0808   34.326   0.7486 -1.252243 1.314681 
1 1 1   -4   18   31 o   10.503   0.7484  118.444   14.348   93.337   24.542  131.481   17.685   9.5762   1.2814   11.429   0.7737 -1.853280 1.496855 
1 1 1   -4   18   32 o   3.6795   1.0279   4.3896   10.804   17.320   19.175  -1.6251   13.078   4.5001   1.6406   2.8589   1.2389 1.641186 2.055837 
1 1 1   -4   18   33 o   3.8925   1.0338   10.077   9.6663   17.480   19.584   7.6931   11.115   4.5305   1.6570   3.2546   1.2367 1.275971 2.067641 
1 1 1   -4   18   34 o   12.399   0.6363  154.584   13.951  156.869   27.081  153.759   16.277   12.432   1.0892   12.366   0.6581 0.6574631E-01 1.272575 
1 1 1   -4   18   35 o   18.839   0.5911  356.550   22.270   0.0000   0.0000  356.550   22.270  ?   ?    18.839   0.5911      ?      ? 
1 1 1   -4   18   36 f   14.470   0.6327  210.658   18.310   0.0000   0.0000  210.658   18.310  ?   ?    14.470   0.6327      ?      ? 
1 1 1   -4   18   37 o   4.4719   1.3263   20.903   12.714   0.0000   0.0000   20.903   12.714  ?   ?    4.4719   1.3263      ?      ? 
1 1 1   -4   18   38 f   9.2954   0.8949   96.006   14.411   75.146   25.315  106.007   17.529   8.3627   1.5712   10.228   0.8569 -1.865268 1.789714 
1 1 1   -4   18   39 o   5.3454   1.0800   32.787   12.366   17.291   22.383   39.595   14.836   4.6069   1.7539   6.0839   1.2607 -1.476987 2.159959 
1 1 1   -4   18   40 o   6.8809   1.0145   54.830   12.147   41.468   23.602   59.645   14.167   6.1203   1.8049   7.6415   0.9270 -1.521158 2.029052 
1 1 1   -4   18   41 o   11.499   0.6762  129.190   13.979  150.900   27.241  121.430   16.287   12.065   1.1289   10.933   0.7449 1.132592 1.352473 
1 1 1   -4   18   42 o   6.1256   1.0666   42.436   12.687   37.984   21.221   44.913   15.826   5.8156   1.7105   6.4356   1.2747 -0.6200256 2.133194 
1 1 1   -4   18   43 o   16.049   0.5346  262.961   17.156  264.685   24.555  261.317   23.980   16.097   0.7627   16.000   0.7494 0.9692955E-01 1.069230 
1 1 1   -4   18   44 o   3.4747   0.9383   5.6292   10.165   19.857   14.594  -7.7804   14.168   4.3204   1.4408   2.6290   1.2024 1.691431 1.876585 
1 1 1   -4   18   45 o   9.2655   0.6779   89.897   12.533   98.817   18.287   81.998   17.209   9.7050   0.9422   8.8259   0.9749 0.8790140 1.355776 
1 1 1   -4   18   46 o   6.8617   0.8553   51.647   11.406   61.121   16.709   43.379   15.609   7.5414   1.1078   6.1820   1.3035 1.359385 1.710693 
1 1 1   -4   18   47 o   8.4641   1.0521   96.855   14.939  116.384   18.063   54.572   26.577   10.507   0.8595   6.4211   1.9206 4.085936 2.104144 
1 1 1   -4   18   48 o   4.0996   1.1166   12.876   13.311   0.7212   16.849   33.061   21.713   3.1277   1.3795   5.0714   1.7562 -1.943738 2.233152 
1 1 1   -4   19    1 o   15.291   0.5131  257.360   13.456  286.496   15.996  186.853   24.884   16.923   0.4726   13.660   0.9109 3.263281 1.026192 
1 1 1   -4   19    2 o   13.812   0.4709  188.285   11.605  185.176   13.568  196.760   22.399   13.605   0.4987   14.019   0.7989 -0.4143896 0.9417160 
1 1 1   -4   19    3 o   58.689   0.8504  3530.41   86.025  3609.54   99.691  3299.68  170.227   60.044   0.8302   57.334   1.4845 2.709679 1.700863 
1 1 1   -4   19    4 o   5.7806   1.1312   34.649   12.610   0.0000   0.0000   34.649   12.610  ?   ?    5.7806   1.1312      ?      ? 
1 1 1   -4   19    5 o   18.345   0.8289  336.924   30.411   0.0000   0.0000  336.924   30.411  ?   ?    18.345   0.8289      ?      ? 
1 1 1   -4   19    6 o   33.398   0.9998  1117.44   66.782   0.0000   0.0000  1117.44   66.782  ?   ?    33.398   0.9998      ?      ? 
1 1 1   -4   19    7 o   19.357   0.8583  375.196   33.229   0.0000   0.0000  375.196   33.229  ?   ?    19.357   0.8583      ?      ? 
1 1 1   -4   19    8 o   41.824   1.1423  1753.82   95.550   0.0000   0.0000  1753.82   95.550  ?   ?    41.824   1.1423      ?      ? 
1 1 1   -4   19    9 o   52.837   1.3366  2802.38  141.249   0.0000   0.0000  2802.38  141.249  ?   ?    52.837   1.3366      ?      ? 
1 1 1   -4   19   10 o   28.255   0.9547  799.936   53.950   0.0000   0.0000  799.936   53.950  ?   ?    28.255   0.9547      ?      ? 
1 1 1   -4   19   11 o   12.517   0.9250  156.985   23.158   0.0000   0.0000  156.985   23.158  ?   ?    12.517   0.9250      ?      ? 
1 1 1   -4   19   12 f   43.448   0.6900  1889.83   59.959   0.0000   0.0000  1889.83   59.959  ?   ?    43.448   0.6900      ?      ? 
1 1 1   -4   19   13 o   50.061   0.7474  2509.63   74.835   0.0000   0.0000  2509.63   74.835  ?   ?    50.061   0.7474      ?      ? 
1 1 1   -4   19   14 o   38.769   0.6394  1504.65   49.582   0.0000   0.0000  1504.65   49.582  ?   ?    38.769   0.6394      ?      ? 
1 1 1   -4   19   15 o   39.600   0.6461  1570.00   51.172   0.0000   0.0000  1570.00   51.172  ?   ?    39.600   0.6461      ?      ? 
1 1 1   -4   19   16 o   9.8656   0.5778   94.139   10.186  105.157   19.909   90.232   11.855   10.238   0.9723   9.4928   0.6244 0.7454681 1.155539 
1 1 1   -4   19   17 o   41.379   0.6936  1727.57   54.372  1690.23   92.718  1747.14   67.125   41.011   1.1304   41.747   0.8040 -0.7354584 1.387147 
1 1 1   -4   19   18 o   36.553   0.6483  1344.12   44.917  1330.08   76.739  1351.44   55.398   36.387   1.0545   36.719   0.7544 -0.3318329 1.296520 
1 1 1   -4   19   19 o   60.447   0.8711  3738.99   91.069  3558.41  179.989  3801.13  105.581   59.343   1.5165   61.551   0.8577 -2.207359 1.742239 
1 1 1   -4   19   20 o   21.453   0.6556  463.383   28.056  483.041   38.870  442.004   40.538   21.934   0.8861   20.973   0.9664 0.9604244 1.311154 
1 1 1   -4   19   21 o   56.806   1.0111  3264.09  114.841  3221.47  160.342  3308.99  164.558   56.429   1.4207   57.182   1.4389 -0.7529678 2.022108 
1 1 1   -4   19   22 f   27.167   0.6980  742.817   37.830  745.795   51.752  739.401   55.436   27.232   0.9502   27.102   1.0227 0.1291790 1.396020 
1 1 1   -4   19   23 o   5.7029   1.1480   34.607   14.365   45.607   18.884   19.501   22.131   6.5789   1.4720   4.8269   1.7621 1.752011 2.296055 
1 1 1   -4   19   24 o   9.2515   0.8717   86.064   16.078   81.842   21.708   91.195   23.930   9.0033   1.2055   9.4997   1.2595 -0.4964190 1.743463 
1 1 1   -4   19   25 o   4.5183   1.1151   11.595   13.768  -5.2564   18.048   35.052   21.293   3.2296   1.4259   5.8070   1.7149 -2.577441 2.230259 
1 1 1   -4   19   26 f   11.111   0.6072  122.353   11.911  128.219   23.377  120.296   13.843   11.272   1.0369   10.950   0.6321 0.3228903 1.214401 
1 1 1   -4   19   27 o   19.621   0.5663  405.249   19.099  350.586   37.122  424.927   22.273   18.652   0.9951   20.590   0.5408 -1.937948 1.132578 
1 1 1   -4   19   28 o   19.342   0.5893  374.642   22.074  384.397   36.249  368.892   27.829   19.526   0.9282   19.158   0.7263 0.3673725 1.178622 
1 1 1   -4   19   29 o   23.320   0.6046  549.641   27.080  541.545   44.889  554.273   33.955   23.160   0.9691   23.480   0.7230 -0.3201237 1.209117 
1 1 1   -4   19   30 o   17.023   0.7415  294.936   25.022  308.507   33.729  278.324   37.316   17.476   0.9650   16.570   1.1260 0.9068317 1.482971 
1 1 1   -4   19   31 o   26.249   0.6146  702.773   30.329  670.934   52.150  719.046   37.282   25.756   1.0124   26.743   0.6971 -0.9870872 1.229161 
1 1 1   -4   19   32 o   18.277   0.6718  340.508   24.336  301.854   35.400  375.144   33.509   17.269   1.0250   19.285   0.8688 -2.015337 1.343638 
1 1 1   -4   19   33 o   22.166   0.6053  502.049   25.331  476.391   43.112  515.577   31.305   21.693   0.9937   22.639   0.6914 -0.9455948 1.210524 
1 1 1   -4   19   34 o   11.150   0.7005  125.126   15.620   0.0000   0.0000  125.126   15.620  ?   ?    11.150   0.7005      ?      ? 
1 1 1   -4   19   35 o   13.398   0.6442  180.608   17.261   0.0000   0.0000  180.608   17.261  ?   ?    13.398   0.6442      ?      ? 
1 1 1   -4   19   36 o   16.233   0.6128  265.080   19.894   0.0000   0.0000  265.080   19.894  ?   ?    16.233   0.6128      ?      ? 
1 1 1   -4   19   37 o   22.554   0.6053  509.761   25.964  533.313   44.619  497.704   31.926   22.901   0.9742   22.207   0.7188 0.6934109 1.210669 
1 1 1   -4   19   38 o   6.0653   1.0726   40.369   12.281   37.284   22.460   41.685   14.668   5.8684   1.7679   6.2623   1.2150 -0.3938437 2.145133 
1 1 1   -4   19   39 o   4.9615   1.0787   18.490   11.843   46.965   21.887   6.6999   14.083   6.5138   1.6717   3.4092   1.3637 3.104586 2.157340 
1 1 1   -4   19   40 o   21.205   0.5775  456.884   21.822  459.891   41.712  455.751   25.605   21.166   0.9853   21.243   0.6027 -0.7712936E-01 1.155039 
1 1 1   -4   19   41 o   5.3017   1.0245   21.455   10.969   56.773   21.764   9.4297   12.699   7.1416   1.5668   3.4618   1.3203 3.679802 2.048954 
1 1 1   -4   19   42 o   15.989   0.5298  260.507   16.932  267.373   24.464  254.194   23.460   16.188   0.7556   15.790   0.7429 0.3987961 1.059629 
1 1 1   -4   19   43 o   5.4620   1.0011   33.318   11.001   35.444   16.254   31.520   14.944   5.6145   1.4404   5.3095   1.3907 0.3049922 2.002203 
1 1 1   -4   19   44 o   18.459   0.5150  349.957   19.006  362.642   27.100  337.681   26.661   18.793   0.7210   18.125   0.7355 0.6678963 1.029968 
1 1 1   -4   19   45 o   3.4911   0.9689   9.3806   10.107   3.6095   15.137   14.022   13.576   3.2121   1.3609   3.7701   1.3795 -0.5579169 1.937848 
1 1 1   -4   19   46 o   9.0355   0.6831   87.420   12.246   79.996   17.904   93.946   16.786   8.6311   1.0372   9.4399   0.8891 -0.8087559 1.366118 
1 1 1   -4   19   47 o   5.8236   1.1540   39.605   13.944   28.020   17.595   59.168   22.865   4.7970   1.5812   6.8502   1.6814 -2.053227 2.308059 
1 1 1   -4   19   48 o   10.486   0.8188  119.808   16.736  107.585   21.046  140.833   27.602   9.8684   1.0663   11.104   1.2429 -1.235176 1.637671 
1 1 1   -4   20    1 o   25.930   0.5268  687.653   24.213  705.407   28.503  641.631   45.891   26.552   0.5368   25.309   0.9066 1.242792 1.053600 
1 1 1   -4   20    2 o   5.6271   0.7254   37.795   6.5488   42.750   7.5618   22.930   13.098   6.5361   0.5785   4.7181   1.3305 1.817961 1.450835 
1 1 1   -4   20    3 o   35.870   0.6450  1300.83   43.876  1327.58   54.351  1250.80   74.343   36.414   0.7463   35.325   1.0523 1.089176 1.290041 
1 1 1   -4   20    4 o   8.1820   0.6843   66.299   11.130   76.588   16.772   58.201   14.879   8.7429   0.9592   7.6212   0.9761 1.121664 1.368524 
1 1 1   -4   20    5 o   20.994   0.5987  441.944   25.108  459.622   35.195  423.623   35.829   21.423   0.8214   20.565   0.8711 0.8579426 1.197319 
1 1 1   -4   20    6 o   28.154   0.6602  797.922   36.992  868.030   51.559  723.549   53.104   29.438   0.8757   26.870   0.9882 2.567478 1.320362 
1 1 1   -4   20    7 o   28.921   0.6665  840.927   38.421  897.400   53.490  780.734   55.224   29.930   0.8936   27.911   0.9893 2.018789 1.333085 
1 1 1   -4   20    8 o   88.673   1.4427  7943.03  255.667  8230.43  359.769  7649.81  363.394   90.314   1.9918   87.032   2.0877 3.282394 2.885417 
1 1 1   -4   20    9 o   62.954   1.5288  3985.36  192.488   0.0000   0.0000  3985.36  192.488  ?   ?    62.954   1.5288      ?      ? 
1 1 1   -4   20   10 o   33.677   1.0275  1137.13   69.204   0.0000   0.0000  1137.13   69.204  ?   ?    33.677   1.0275      ?      ? 
1 1 1   -4   20   11 o   42.202   1.1606  1787.22   97.957   0.0000   0.0000  1787.22   97.957  ?   ?    42.202   1.1606      ?      ? 
1 1 1   -4   20   12 o   19.609   0.8897  385.293   34.893   0.0000   0.0000  385.293   34.893  ?   ?    19.609   0.8897      ?      ? 
1 1 1   -4   20   13 o   7.8012   0.5734   60.918   8.9459   0.0000   0.0000   60.918   8.9459  ?   ?    7.8012   0.5734      ?      ? 
1 1 1   -4   20   14 o   14.519   0.4966  210.970   14.419   0.0000   0.0000  210.970   14.419  ?   ?    14.519   0.4966      ?      ? 
1 1 1   -4   20   15 o   28.477   0.5538  811.884   31.542   0.0000   0.0000  811.884   31.542  ?   ?    28.477   0.5538      ?      ? 
1 1 1   -4   20   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   20   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   20   19 o   10.651   0.7510  114.613   15.922  108.481   23.292  119.991   21.815   10.379   1.1221   10.924   0.9985 -0.5447283 1.502054 
1 1 1   -4   20   20 o   27.952   0.6994  787.032   38.997  802.316   53.546  769.769   56.907   28.248   0.9478   27.656   1.0288 0.5922832 1.398850 
1 1 1   -4   20   21 o   10.346   0.8211  107.136   16.878   91.317   22.873  126.042   25.006   9.5105   1.2025   11.181   1.1183 -1.670049 1.642142 
1 1 1   -4   20   22 f   9.4628   0.6610   91.830   10.884   86.439   21.259   93.745   12.671   9.2570   1.1483   9.6685   0.6553 -0.4114914 1.322090 
1 1 1   -4   20   23 o   41.334   0.6693  1726.83   48.430  1702.63   94.862  1735.36   56.323   41.075   1.1547   41.592   0.6771 -0.5171928 1.338615 
1 1 1   -4   20   24 o   24.085   0.5529  591.175   23.360  565.527   45.269  600.484   27.271   23.695   0.9553   24.474   0.5571 -0.7797985 1.105862 
1 1 1   -4   20   25 o   5.4948   0.9375   33.424   9.4191   24.246   19.022   36.405   10.842   4.9763   1.6442   6.0134   0.9015 -1.037134 1.875087 
1 1 1   -4   20   26 o   7.6349   0.7332   55.919   10.068   65.412   19.646   52.538   11.725   8.0403   1.2217   7.2295   0.8109 0.8108721 1.466369 
1 1 1   -4   20   27 o   28.775   0.5780  841.645   29.259  816.005   56.628  850.984   34.174   28.427   0.9960   29.122   0.5867 -0.6951714 1.155998 
1 1 1   -4   20   28 o   20.342   0.5961  418.088   23.593  411.241   37.875  422.429   30.159   20.188   0.9381   20.496   0.7357 -0.3081837 1.192160 
1 1 1   -4   20   29 o   26.336   0.6312  717.051   31.602  639.435   52.069  762.317   39.763   25.141   1.0355   27.532   0.7221 -2.391291 1.262464 
1 1 1   -4   20   30 o   12.554   0.6842  161.330   16.675  150.010   26.490  168.760   21.461   12.168   1.0885   12.941   0.8292 -0.7735949 1.368370 
1 1 1   -4   20   31 o   9.4675   0.7891   95.615   13.709   78.056   23.492  104.683   16.882   8.7440   1.3433   10.191   0.8283 -1.447049 1.578149 
1 1 1   -4   20   32 o   13.937   0.6561  205.149   16.839  172.068   28.954  222.056   20.699   13.018   1.1121   14.857   0.6966 -1.839010 1.312265 
1 1 1   -4   20   33 o   17.319   0.6164  308.031   20.040  287.859   34.348  318.442   24.676   16.851   1.0192   17.788   0.6936 -0.9376621 1.232826 
1 1 1   -4   20   34 o   27.193   0.6058  743.498   32.945   0.0000   0.0000  743.498   32.945  ?   ?    27.193   0.6058      ?      ? 
1 1 1   -4   20   35 f   24.845   0.5928  620.711   29.458   0.0000   0.0000  620.711   29.458  ?   ?    24.845   0.5928      ?      ? 
1 1 1   -4   20   36 o   8.7071   0.8226   76.718   14.324   0.0000   0.0000   76.718   14.324  ?   ?    8.7071   0.8226      ?      ? 
1 1 1   -4   20   37 o   18.037   0.6441  346.470   21.320  287.904   36.729  376.234   26.183   16.767   1.0953   19.308   0.6781 -2.541039 1.288195 
1 1 1   -4   20   38 o   6.2071   1.0194   47.516   12.617   20.464   22.756   59.524   15.161   4.7885   1.7801   7.6256   0.9941 -2.837026 2.038851 
1 1 1   -4   20   39 o   9.3993   0.7664   88.730   12.790   96.377   25.001   86.019   14.885   9.6035   1.3017   9.1950   0.8094 0.4085283 1.532804 
1 1 1   -4   20   40 o   13.797   0.6316  192.929   15.494  199.899   29.908  190.372   18.114   13.889   1.0766   13.704   0.6609 0.1849651 1.263297 
1 1 1   -4   20   41 o   15.731   0.6336  265.163   17.198  231.710   33.158  277.474   20.115   14.908   1.1121   16.553   0.6076 -1.644454 1.267228 
1 1 1   -4   20   42 o   4.4581   1.0265   21.077   10.451   23.574   15.739   19.108   13.977   4.6580   1.4926   4.2581   1.4095 0.3999009 2.052937 
1 1 1   -4   20   43 o   10.650   0.6172  117.331   13.131  122.481   19.147  112.757   18.042   10.867   0.8810   10.434   0.8646 0.4334564 1.234368 
1 1 1   -4   20   44 o   10.228   0.6323  109.231   12.918  113.016   18.854  105.881   17.736   10.388   0.9075   10.068   0.8808 0.3200655 1.264647 
1 1 1   -4   20   45 o   2.2035   0.7411 -14.8283   9.1006 -23.6261   13.880  -8.1945   12.053   2.0683   1.0111   2.3386   1.0837 -0.2702801 1.482158 
1 1 1   -4   20   46 o   4.5444   0.9522   24.064   10.399   8.6999   15.477   36.710   14.041   3.4609   1.4131   5.6278   1.2768 -2.166909 1.904476 
1 1 1   -4   20   47 o   3.2172   0.9620   5.6089   10.539   5.7975   16.389   5.4758   13.763   3.3162   1.4110   3.1182   1.3081 0.1979892 1.924054 
1 1 1   -4   21    1 o   33.817   0.5871  1160.96   34.951  1178.69   40.870  1112.72   67.427   34.318   0.5955   33.317   1.0119 1.000431 1.174104 
1 1 1   -4   21    2 o   12.621   0.5382  183.371   11.095  208.828   13.045  116.799   21.096   14.447   0.4515   10.795   0.9771 3.652297 1.076360 
1 1 1   -4   21    3 o   18.079   0.5936  327.505   21.357  371.583   30.671  286.014   29.757   19.262   0.7962   16.896   0.8806 2.365597 1.187148 
1 1 1   -4   21    4 o   43.043   0.8129  1860.29   69.921  1930.64   98.280  1788.19   99.496   43.872   1.1201   42.215   1.1784 1.656418 1.625832 
1 1 1   -4   21    5 o   17.833   0.5999  320.121   21.268  357.691   29.922  281.758   30.236   18.898   0.7917   16.769   0.9016 2.129293 1.199831 
1 1 1   -4   21    6 o   41.191   0.8119  1717.06   66.225  1957.87   92.573  1464.62   94.779   44.186   1.0475   38.196   1.2407 5.990551 1.623786 
1 1 1   -4   21    7 o   37.576   0.7582  1420.78   56.788  1518.00   79.176  1317.79   81.494   38.910   1.0174   36.243   1.1243 2.667191 1.516306 
1 1 1   -4   21    8 o   45.689   0.8596  2104.75   78.185  2288.35  109.107  1910.94  112.096   47.756   1.1423   43.621   1.2849 4.134842 1.719245 
1 1 1   -4   21    9 o   31.623   0.6976  1005.48   43.989  1056.61   60.976  949.999   63.523   32.467   0.9390   30.778   1.0319 1.689037 1.395238 
1 1 1   -4   21   10 o   29.101   0.6660  848.939   38.698  846.507   53.207  851.670   56.386   29.059   0.9155   29.143   0.9674 -0.8430481E-01 1.331917 
1 1 1   -4   21   11 o   15.068   0.6166  229.170   18.452  246.729   25.327  209.308   26.937   15.690   0.8071   14.446   0.9323 1.244090 1.233137 
1 1 1   -4   21   12 o   18.234   0.8946  333.472   32.623   0.0000   0.0000  333.472   32.623  ?   ?    18.234   0.8946      ?      ? 
1 1 1   -4   21   13 o   30.871   1.0065  956.822   62.141   0.0000   0.0000  956.822   62.141  ?   ?    30.871   1.0065      ?      ? 
1 1 1   -4   21   14 o   18.199   0.9031  332.319   32.871   0.0000   0.0000  332.319   32.871  ?   ?    18.199   0.9031      ?      ? 
1 1 1   -4   21   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   21   18 o   7.1400   0.6308   51.101   9.0073   0.0000   0.0000   51.101   9.0073  ?   ?    7.1400   0.6308      ?      ? 
1 1 1   -4   21   19 o   5.9581   0.7505   35.629   8.9432   0.0000   0.0000   35.629   8.9432  ?   ?    5.9581   0.7505      ?      ? 
1 1 1   -4   21   20 f   31.537   0.5915  996.928   37.310   0.0000   0.0000  996.928   37.310  ?   ?    31.537   0.5915      ?      ? 
1 1 1   -4   21   21 o   8.0644   0.6916   65.240   11.155   0.0000   0.0000   65.240   11.155  ?   ?    8.0644   0.6916      ?      ? 
1 1 1   -4   21   22 o   3.2609   1.1535   9.3417   9.3981   0.0000   0.0000   9.3417   9.3981  ?   ?    3.2609   1.1535      ?      ? 
1 1 1   -4   21   23 o   21.642   0.5482  469.538   23.726   0.0000   0.0000  469.538   23.726  ?   ?    21.642   0.5482      ?      ? 
1 1 1   -4   21   24 o   12.698   0.6029  161.703   15.312   0.0000   0.0000  161.703   15.312  ?   ?    12.698   0.6029      ?      ? 
1 1 1   -4   21   25 o   14.626   0.5788  223.666   14.720  197.640   28.289  233.329   17.237   13.998   1.0105   15.254   0.5650 -1.256514 1.157685 
1 1 1   -4   21   26 o   19.636   0.5463  390.452   18.876  382.410   36.613  393.363   22.030   19.469   0.9403   19.803   0.5562 -0.3337727 1.092508 
1 1 1   -4   21   27 o   18.228   0.5516  341.004   17.639  320.397   34.002  348.593   20.633   17.815   0.9543   18.641   0.5534 -0.8256207 1.103153 
1 1 1   -4   21   28 o   13.267   0.6055  183.632   14.021  164.487   26.875  190.791   16.436   12.748   1.0541   13.786   0.5961 -1.037966 1.210979 
1 1 1   -4   21   29 o   15.361   0.6362  240.064   18.924  229.965   30.535  246.361   24.113   15.078   1.0126   15.644   0.7707 -0.5657701 1.272497 
1 1 1   -4   21   30 o   11.251   0.7208  129.703   15.844  119.988   24.697  136.497   20.654   10.873   1.1357   11.630   0.8880 -0.7573280 1.441644 
1 1 1   -4   21   31 o   13.318   0.7986  176.104   21.023  147.533   27.524  216.120   32.573   12.048   1.1423   14.587   1.1165 -2.539220 1.597289 
1 1 1   -4   21   32 o   12.697   0.6554  160.374   15.928  172.203   27.145  154.162   19.671   13.029   1.0417   12.364   0.7955 0.6646433 1.310707 
1 1 1   -4   21   33 o   34.202   0.6606  1173.63   42.954  1221.40   73.769  1149.12   52.835   34.659   1.0642   33.746   0.7828 0.9130020 1.321137 
1 1 1   -4   21   34 o   15.904   0.6233  254.485   19.827   0.0000   0.0000  254.485   19.827  ?   ?    15.904   0.6233      ?      ? 
1 1 1   -4   21   35 o   22.713   0.5973  519.122   27.132   0.0000   0.0000  519.122   27.132  ?   ?    22.713   0.5973      ?      ? 
1 1 1   -4   21   36 o   10.121   0.7316   98.340   14.053  124.852   25.086   86.215   16.965   11.034   1.1368   9.2082   0.9212 1.825295 1.463163 
1 1 1   -4   21   37 f   7.3648   0.9264   51.216   12.666   78.229   23.060   39.547   15.157   8.6651   1.3306   6.0645   1.2893 2.600562 1.852789 
1 1 1   -4   21   38 o   15.857   0.6292  255.001   18.838  261.707   32.677  251.663   23.054   15.960   1.0237   15.754   0.7317 0.2061691 1.258307 
1 1 1   -4   21   39 o   19.268   0.5943  385.832   20.031  365.408   38.753  393.278   23.400   18.811   1.0300   19.725   0.5932 -0.9134541 1.188620 
1 1 1   -4   21   40 o   4.3650   0.9673   21.518   10.726  -6.2784   21.399   30.844   12.395   3.3991   1.5233   5.3310   1.1924 -1.931929 1.934523 
1 1 1   -4   21   41 o   13.147   0.5578  177.301   14.630  171.336   21.230  182.696   20.189   12.923   0.8214   13.371   0.7550 -0.4477997 1.115672 
1 1 1   -4   21   42 o   14.666   0.5414  220.848   15.875  220.293   22.761  221.374   22.152   14.642   0.7772   14.690   0.7540 -0.4747868E-01 1.082878 
1 1 1   -4   21   43 o   4.1469   0.9595   16.552   10.263   30.736   14.684   3.0047   14.351   5.1743   1.3895   3.1195   1.3236 2.054778 1.919034 
1 1 1   -4   21   44 o   4.6598   1.0237   24.698   10.773   31.426   15.372   18.203   15.103   5.1917   1.4333   4.1278   1.4621 1.063945 2.047440 
1 1 1   -4   21   45 f   8.5052   0.7281   78.111   12.357   72.429   17.453   83.823   17.498   8.1712   1.0680   8.8393   0.9898 -0.6681318 1.456113 
1 1 1   -4   21   46 o   3.2630   0.9519   5.1918   10.853  -8.0471   16.837   14.601   14.195   2.7842   1.2869   3.7418   1.4030 -0.9576654 1.903760 
1 1 1   -4   22    1 o   22.390   0.5087  514.585   20.105  529.701   23.634  475.001   38.246   23.007   0.5136   21.772   0.8783 1.235056 1.017478 
1 1 1   -4   22    2 o   67.150   0.9300  4565.72  108.201  4602.21  125.255  4458.42  214.788   67.762   0.9242   66.538   1.6140 1.223289 1.859904 
1 1 1   -4   22    3 o   21.986   0.6173  486.237   26.947  557.920   38.313  416.059   37.909   23.599   0.8118   20.373   0.9303 3.225647 1.234699 
1 1 1   -4   22    4 o  110.071   1.7627 12330.10  387.949 12596.97  547.706 12061.39  549.583  111.291   2.4607  108.851   2.5245 2.439468 3.525339 
1 1 1   -4   22    5 o   58.580   1.0186  3457.58  119.165  3633.49  167.309  3276.46  169.768   60.107   1.3918   57.054   1.4878 3.052570 2.037282 
1 1 1   -4   22    6 o   30.235   0.6831  920.524   41.139  991.613   57.313  844.974   59.085   31.448   0.9112   29.021   1.0180 2.427746 1.366244 
1 1 1   -4   22    7 o   25.060   0.6357  630.216   31.825  641.236   44.199  618.351   45.862   25.289   0.8739   24.830   0.9235 0.4591713 1.271422 
1 1 1   -4   22    8 o   25.943   0.6503  678.860   33.556  734.327   46.464  618.396   48.512   27.061   0.8585   24.824   0.9771 2.237844 1.300684 
1 1 1   -4   22    9 f   9.4740   0.7050   90.022   13.328   98.577   19.163   82.006   18.550   9.9107   0.9668   9.0372   1.0263 0.8734131 1.409952 
1 1 1   -4   22   10 o   17.672   0.6066  315.359   21.282  337.851   29.101  289.500   31.204   18.358   0.7926   16.986   0.9185 1.371592 1.213205 
1 1 1   -4   22   11 o   47.135   0.8777  2241.20   82.541  2349.59  114.741  2124.95  118.827   48.331   1.1870   45.938   1.2933 2.393517 1.755498 
1 1 1   -4   22   12 o   18.742   0.8960  352.495   33.585   0.0000   0.0000  352.495   33.585  ?   ?    18.742   0.8960      ?      ? 
1 1 1   -4   22   13 o   16.359   0.9037  268.652   29.567   0.0000   0.0000  268.652   29.567  ?   ?    16.359   0.9037      ?      ? 
1 1 1   -4   22   14 o   20.869   0.9124  437.392   38.081   0.0000   0.0000  437.392   38.081  ?   ?    20.869   0.9124      ?      ? 
1 1 1   -4   22   15 o   19.330   0.5190  368.492   19.222  396.456   32.722  353.759   23.751   19.873   0.8233   18.787   0.6321 1.085838 1.037956 
1 1 1   -4   22   16 o   24.806   0.5558  622.174   26.160  603.000   44.364  632.394   32.390   24.495   0.9056   25.116   0.6448 -0.6204720 1.111668 
1 1 1   -4   22   17 o   17.334   0.5614  295.416   17.689  316.756   33.301  287.027   20.879   17.747   0.9382   16.921   0.6169 0.8260651 1.122879 
1 1 1   -4   22   18 o   38.153   0.6282  1468.39   42.006  1452.81   82.226  1473.89   48.863   37.966   1.0829   38.339   0.6373 -0.3728561 1.256478 
1 1 1   -4   22   19 o   12.223   0.5697  153.250   11.421  144.386   24.295  155.764   12.940   11.976   1.0144   12.470   0.5189 -0.4938574 1.139355 
1 1 1   -4   22   20 o   35.350   0.6493  1268.51   43.325  1222.14   74.120  1292.57   53.396   34.818   1.0644   35.881   0.7441 -1.062996 1.298667 
1 1 1   -4   22   21 o   16.256   0.5293  264.859   17.207   0.0000   0.0000  264.859   17.207  ?   ?    16.256   0.5293      ?      ? 
1 1 1   -4   22   22 f   24.674   0.5551  610.358   27.392   0.0000   0.0000  610.358   27.392  ?   ?    24.674   0.5551      ?      ? 
1 1 1   -4   22   23 o   16.985   0.5419  289.149   18.409   0.0000   0.0000  289.149   18.409  ?   ?    16.985   0.5419      ?      ? 
1 1 1   -4   22   24 o   34.620   0.6199  1202.91   42.924   0.0000   0.0000  1202.91   42.924  ?   ?    34.620   0.6199      ?      ? 
1 1 1   -4   22   25 o   8.6555   0.7120   75.302   12.326   0.0000   0.0000   75.302   12.326  ?   ?    8.6555   0.7120      ?      ? 
1 1 1   -4   22   26 o   17.480   0.5613  306.564   19.623   0.0000   0.0000  306.564   19.623  ?   ?    17.480   0.5613      ?      ? 
1 1 1   -4   22   27 o   39.158   0.6667  1540.88   52.214   0.0000   0.0000  1540.88   52.214  ?   ?    39.158   0.6667      ?      ? 
1 1 1   -4   22   28 o   37.306   0.6546  1398.53   48.844   0.0000   0.0000  1398.53   48.844  ?   ?    37.306   0.6546      ?      ? 
1 1 1   -4   22   29 o   12.452   0.8602  156.391   21.423   0.0000   0.0000  156.391   21.423  ?   ?    12.452   0.8602      ?      ? 
1 1 1   -4   22   30 o   30.266   0.7758  923.078   46.960   0.0000   0.0000  923.078   46.960  ?   ?    30.266   0.7758      ?      ? 
1 1 1   -4   22   31 o   27.112   0.6260  743.823   32.860  738.488   53.553  747.045   41.616   26.998   0.9918   27.226   0.7643 -0.2277679 1.252088 
1 1 1   -4   22   32 o   8.8501   0.8238   82.829   13.446   71.833   23.256   88.351   16.479   8.3550   1.3918   9.3452   0.8817 -0.9901972 1.647536 
1 1 1   -4   22   33 o   18.711   0.7089  352.903   26.529   0.0000   0.0000  352.903   26.529  ?   ?    18.711   0.7089      ?      ? 
1 1 1   -4   22   34 o   4.6145   1.4090   22.197   14.197   0.0000   0.0000   22.197   14.197  ?   ?    4.6145   1.4090      ?      ? 
1 1 1   -4   22   35 o   10.851   0.7222  118.969   15.673   0.0000   0.0000  118.969   15.673  ?   ?    10.851   0.7222      ?      ? 
1 1 1   -4   22   36 o   4.8147   1.1158   20.788   11.928   35.032   21.134   14.130   14.449   5.6774   1.7159   3.9520   1.4267 1.725418 2.231546 
1 1 1   -4   22   37 o   8.1997   0.8870   65.005   13.826   86.848   24.690   55.027   16.688   9.1043   1.3560   7.2950   1.1438 1.809246 1.773959 
1 1 1   -4   22   38 o   9.9069   0.8161  106.774   14.932   88.202   25.257  116.753   18.514   9.1298   1.3832   10.684   0.8664 -1.554176 1.632162 
1 1 1   -4   22   39 o   8.1836   0.9526   79.569   12.872   56.368   24.030   88.907   15.244   7.0412   1.7209   9.3260   0.8173 -2.284850 1.905132 
1 1 1   -4   22   40 o   10.351   0.7200  109.644   13.520  115.435   25.311  107.332   15.993   10.459   1.2100   10.243   0.7807 0.2157860 1.440012 
1 1 1   -4   22   41 o   3.5561   0.9915   8.9584   10.439   12.401   15.125   5.8269   14.425   3.7896   1.4420   3.3227   1.3613 0.4669266 1.983039 
1 1 1   -4   22   42 o   9.0011   0.7124   85.831   12.779   81.148   18.489   90.115   17.683   8.7408   1.0576   9.2614   0.9547 -0.5205908 1.424749 
1 1 1   -4   22   43 f   11.878   0.5999  147.308   14.239  152.891   20.068  141.647   20.207   12.116   0.8282   11.639   0.8681 0.4768791 1.199732 
1 1 1   -4   22   44 o   5.9063   0.9734   41.062   11.463   30.252   16.053   52.310   16.374   5.0293   1.4900   6.7833   1.2531 -1.754013 1.946890 
1 1 1   -4   22   45 o   4.1702   1.0181   19.486   10.718   26.892   15.002   11.764   15.318   4.7239   1.4495   3.6166   1.4300 1.107282 2.036142 
1 1 1   -4   23    1 o   43.301   0.6893  1925.98   51.683  1972.50   60.063  1793.30  101.440   44.373   0.6768   42.229   1.2011 2.144379 1.378630 
1 1 1   -4   23    2 o   14.999   0.4843  232.603   12.485  239.997   14.485  211.237   24.623   15.485   0.4677   14.514   0.8483 0.9716072 0.9686442 
1 1 1   -4   23    3 o   55.365   0.9777  3092.17  108.076  3286.29  152.492  2896.27  153.195   57.127   1.3347   53.603   1.4290 3.524200 1.955351 
1 1 1   -4   23    4 o   3.5186   0.9127   9.7415   8.3325   11.536   12.843   8.4369   10.950   3.7188   1.3447   3.3185   1.2346 0.4002192 1.825465 
1 1 1   -4   23    5 o   51.752   0.9299  2700.34   96.123  2820.24  134.782  2576.24  137.125   52.934   1.2731   50.570   1.3558 2.363529 1.859833 
1 1 1   -4   23    6 o   39.907   1.0853  1600.29   86.622  1600.29   86.622   0.0000   0.0000   39.907   1.0853  ?   ?       ?      ? 
1 1 1   -4   23    7 o   33.162   0.7060  1103.76   46.795  1088.40   64.905  1120.39   67.528   32.923   0.9857   33.400   1.0109 -0.4767761 1.411920 
1 1 1   -4   23    8 o   41.526   0.8106  1740.87   67.066  1861.02   93.249  1612.13   96.525   43.029   1.0836   40.024   1.2059 3.004993 1.621172 
1 1 1   -4   23    9 f   32.774   0.7104  1081.45   46.448  1121.27   64.214  1037.76   67.268   33.414   0.9609   32.133   1.0467 1.281094 1.420870 
1 1 1   -4   23   10 o   32.245   0.7115  1049.79   45.665  1121.00   63.084  971.398   66.188   33.408   0.9441   31.081   1.0648 2.327429 1.423064 
1 1 1   -4   23   11 o   28.206   0.9726  799.557   54.865   0.0000   0.0000  799.557   54.865  ?   ?    28.206   0.9726      ?      ? 
1 1 1   -4   23   12 o   15.338   0.8979  236.312   27.544   0.0000   0.0000  236.312   27.544  ?   ?    15.338   0.8979      ?      ? 
1 1 1   -4   23   13 o   11.031   0.9716  122.365   21.435   0.0000   0.0000  122.365   21.435  ?   ?    11.031   0.9716      ?      ? 
1 1 1   -4   23   14 f   29.009   0.9332  846.106   54.145  846.106   54.145   0.0000   0.0000   29.009   0.9332  ?   ?       ?      ? 
1 1 1   -4   23   15 o   16.280   0.8588  266.327   27.963  266.327   27.963   0.0000   0.0000   16.280   0.8588  ?   ?       ?      ? 
1 1 1   -4   23   16 o   27.513   0.5779  743.031   30.216  815.377   52.571  707.343   36.924   28.474   0.9232   26.553   0.6953 1.920666 1.155704 
1 1 1   -4   23   17 o   9.4964   0.7234   90.826   9.5467   90.766   25.419   90.835   10.301   9.4711   1.3419   9.5216   0.5409 -0.5047321E-01 1.446839 
1 1 1   -4   23   18 o   26.026   0.5317  659.086   24.283  724.104   48.652  637.515   28.023   26.831   0.9067   25.221   0.5556 1.609354 1.063326 
1 1 1   -4   23   19 o   3.4187   0.7756   12.579   6.6495 -15.8357   16.810   17.851   7.2400   2.7051   1.2624   4.1324   0.9014 -1.427339 1.551134 
1 1 1   -4   23   20 o   14.574   0.5103  198.066   13.252  247.495   26.605  181.754   15.284   15.685   0.8481   13.463   0.5676 2.221184 1.020523 
1 1 1   -4   23   21 f   16.542   0.5236  263.724   15.158  297.907   30.691  252.697   17.432   17.207   0.8918   15.878   0.5489 1.329156 1.047222 
1 1 1   -4   23   22 o   30.131   0.6047  907.065   34.549  934.540   59.554  893.128   42.415   30.443   0.9781   29.819   0.7112 0.6238480 1.209354 
1 1 1   -4   23   23 o   33.384   0.5968  1118.06   35.046  1131.85   68.587  1113.19   40.771   33.466   1.0247   33.302   0.6121 0.1646996 1.193635 
1 1 1   -4   23   24 o   15.516   0.5311  228.299   14.534  271.920   29.395  214.183   16.722   16.422   0.8950   14.610   0.5723 1.811839 1.062284 
1 1 1   -4   23   25 o   22.664   0.5392  506.865   21.547  538.242   42.507  496.014   24.997   23.094   0.9203   22.233   0.5621 0.8607731 1.078407 
1 1 1   -4   23   26 o   16.039   0.5851  270.535   15.931  237.506   31.647  281.746   18.438   15.321   1.0328   16.757   0.5502 -1.436473 1.170222 
1 1 1   -4   23   27 o   21.908   0.5632  481.697   24.676   0.0000   0.0000  481.697   24.676  ?   ?    21.908   0.5632      ?      ? 
1 1 1   -4   23   28 o   5.6535   1.0493   33.383   11.428   0.0000   0.0000   33.383   11.428  ?   ?    5.6535   1.0493      ?      ? 
1 1 1   -4   23   29 o   35.339   0.6411  1255.58   45.313   0.0000   0.0000  1255.58   45.313  ?   ?    35.339   0.6411      ?      ? 
1 1 1   -4   23   30 o   10.097   0.9002  103.067   18.178   0.0000   0.0000  103.067   18.178  ?   ?    10.097   0.9002      ?      ? 
1 1 1   -4   23   31 o   5.0545   1.4368   27.052   15.212   0.0000   0.0000   27.052   15.212  ?   ?    5.0545   1.4368      ?      ? 
1 1 1   -4   23   32 o   20.385   0.6923  418.777   28.224   0.0000   0.0000  418.777   28.224  ?   ?    20.385   0.6923      ?      ? 
1 1 1   -4   23   33 o   5.3315   1.3580   30.456   14.520   0.0000   0.0000   30.456   14.520  ?   ?    5.3315   1.3580      ?      ? 
1 1 1   -4   23   34 o   10.847   0.8280  119.269   17.961   0.0000   0.0000  119.269   17.961  ?   ?    10.847   0.8280      ?      ? 
1 1 1   -4   23   35 o   15.345   0.7102  238.286   21.798   0.0000   0.0000  238.286   21.798  ?   ?    15.345   0.7102      ?      ? 
1 1 1   -4   23   36 o   17.096   0.7262  296.286   24.830   0.0000   0.0000  296.286   24.830  ?   ?    17.096   0.7262      ?      ? 
1 1 1   -4   23   37 o   16.128   0.7432  264.463   23.973   0.0000   0.0000  264.463   23.973  ?   ?    16.128   0.7432      ?      ? 
1 1 1   -4   23   38 o   11.020   0.6819  121.975   13.688  133.130   25.696  117.556   16.174   11.299   1.1371   10.742   0.7528 0.5568123 1.363730 
1 1 1   -4   23   39 o   5.5680   1.0109   36.823   11.312   22.452   21.342   42.438   13.340   4.7508   1.7310   6.3853   1.0446 -1.634484 2.021776 
1 1 1   -4   23   40 o   5.6809   0.9300   36.627   10.933   21.397   16.054   49.799   14.930   4.4782   1.5111   6.8835   1.0844 -2.405246 1.859946 
1 1 1   -4   23   41 o   12.253   0.5942  156.657   14.389  185.345   20.512  128.865   20.189   13.401   0.7653   11.104   0.9091 2.297501 1.188316 
1 1 1   -4   23   42 o   7.3967   0.8259   60.106   11.840   53.462   17.008   66.353   16.493   6.9005   1.2795   7.8930   1.0448 -0.9924545 1.651837 
1 1 1   -4   23   43 o   5.5090   0.9692   35.747   10.930   24.976   15.444   46.555   15.470   4.6201   1.4783   6.3979   1.2538 -1.777873 1.938413 
1 1 1   -4   23   44 o   3.7193   0.9479   9.8700   10.534   27.600   15.169  -6.6437   14.639   4.7903   1.4550   2.6482   1.2153 2.142072 1.895781 
1 1 1   -4   23   45 o   4.8710   1.0637   29.200   11.317   33.147   17.336   26.270   14.938   5.1152   1.5559   4.6269   1.4508 0.4883251 2.127378 
1 1 1   -4   24    1 o   38.687   0.6216  1491.82   42.153  1480.85   48.900  1523.56   83.167   38.445   0.6360   38.928   1.0682 -0.4831772 1.243189 
1 1 1   -4   24    2 o   51.755   0.7397  2637.87   67.139  2580.86   77.648  2806.75  133.648   50.732   0.7653   52.779   1.2661 -2.047001 1.479420 
1 1 1   -4   24    3 o   29.817   0.6776  892.680   40.392  861.466   56.642  924.976   57.616   29.285   0.9671   30.348   0.9493 -1.062777 1.355110 
1 1 1   -4   24    4 o   21.245   0.6151  453.171   26.111  456.684   36.246  449.379   37.649   21.332   0.8495   21.158   0.8897 0.1749096 1.230170 
1 1 1   -4   24    5 o   24.851   0.6322  620.354   31.396  628.444   43.720  611.740   45.115   25.021   0.8737   24.681   0.9139 0.3392334 1.264354 
1 1 1   -4   24    6 o   3.8218   0.9509   12.663   8.9923   15.438   13.580   10.497   12.000   4.0746   1.3897   3.5690   1.2984 0.5055406 1.901870 
1 1 1   -4   24    7 o   37.318   0.7523  1400.78   56.118  1389.42   77.904  1413.02   80.906   37.164   1.0481   37.472   1.0796 -0.3075371 1.504644 
1 1 1   -4   24    8 o   17.197   0.6110  297.653   20.966  311.978   29.181  282.368   30.143   17.629   0.8277   16.766   0.8990 0.8632317 1.221937 
1 1 1   -4   24    9 o   8.1176   0.7562   66.018   12.238   73.953   17.953   59.129   16.727   8.5722   1.0471   7.6630   1.0914 0.9092298 1.512498 
1 1 1   -4   24   10 o   43.559   0.8385  1918.39   72.856  2012.30  101.164  1817.19  105.013   44.686   1.1319   42.433   1.2374 2.253319 1.677045 
1 1 1   -4   24   11 o   13.575   0.9106  185.232   24.722   0.0000   0.0000  185.232   24.722  ?   ?    13.575   0.9106      ?      ? 
1 1 1   -4   24   12 o   2.4607   1.1266  -8.6794   12.483   0.0000   0.0000  -8.6794   12.483  ?   ?    2.4607   1.1266      ?      ? 
1 1 1   -4   24   13 o   13.505   0.9220  183.426   24.902   0.0000   0.0000  183.426   24.902  ?   ?    13.505   0.9220      ?      ? 
1 1 1   -4   24   14 o   9.7731   0.9406   96.069   18.386   96.069   18.386   0.0000   0.0000   9.7731   0.9406  ?   ?       ?      ? 
1 1 1   -4   24   15 o   31.941   0.9737  1026.73   62.204  1026.73   62.204   0.0000   0.0000   31.941   0.9737  ?   ?       ?      ? 
1 1 1   -4   24   16 o   22.460   0.9410  507.764   42.268  507.764   42.268   0.0000   0.0000   22.460   0.9410  ?   ?       ?      ? 
1 1 1   -4   24   17 o   15.561   0.5381  224.098   13.787  278.040   31.126  210.930   15.378   16.615   0.9367   14.507   0.5300 2.108474 1.076236 
1 1 1   -4   24   18 o   19.197   0.5291  351.009   17.091  406.412   36.873  335.849   19.288   20.089   0.9178   18.305   0.5269 1.783913 1.058235 
1 1 1   -4   24   19 o   20.890   0.5223  420.764   19.019  474.173   38.721  403.780   21.835   21.709   0.8918   20.071   0.5439 1.637419 1.044613 
1 1 1   -4   24   20 o   30.828   0.5734  961.797   31.083  942.668   60.380  968.694   36.256   30.577   0.9873   31.079   0.5833 -0.5021839 1.146768 
1 1 1   -4   24   21 o   36.992   0.6208  1375.65   40.449  1385.79   78.883  1372.04   47.115   37.018   1.0655   36.966   0.6373 0.5129623E-01 1.241509 
1 1 1   -4   24   22 o   20.331   0.5557  437.176   19.259  374.864   37.789  459.040   22.384   19.267   0.9807   21.395   0.5231 -2.128376 1.111477 
1 1 1   -4   24   23 o   12.137   0.5940  151.030   12.153  143.544   24.921  153.366   13.920   11.911   1.0461   12.363   0.5630 -0.4517765 1.187965 
1 1 1   -4   24   24 f   9.9467   0.6301   94.166   10.841  111.230   22.545   89.034   12.364   10.480   1.0756   9.4135   0.6567 1.066552 1.260263 
1 1 1   -4   24   25 o   16.105   0.5670  267.051   15.652  249.897   31.208  272.816   18.092   15.721   0.9926   16.489   0.5486 -0.7682333 1.134068 
1 1 1   -4   24   26 o   23.137   0.5407  523.742   22.151  571.968   43.693  507.059   25.699   23.800   0.9179   22.475   0.5717 1.324266 1.081420 
1 1 1   -4   24   27 o   49.058   0.7520  2447.03   64.399  2425.73  126.682  2454.46   74.782   48.747   1.2994   49.368   0.7574 -0.6212311 1.504013 
1 1 1   -4   24   28 o   12.747   0.6004  152.127   13.546  190.137   27.483  139.930   15.568   13.698   1.0032   11.795   0.6599 1.902730 1.200786 
1 1 1   -4   24   29 o   17.860   0.5726  324.048   17.868  317.415   35.021  326.382   20.776   17.696   0.9895   18.024   0.5763 -0.3286228 1.145139 
1 1 1   -4   24   30 o   13.072   0.6796  175.240   17.094  165.989   27.898  180.802   21.631   12.766   1.0927   13.379   0.8084 -0.6126919 1.359217 
1 1 1   -4   24   31 o   30.943   0.6598  988.776   39.018  907.651   64.072  1036.59   49.192   29.846   1.0734   32.041   0.7676 -2.195566 1.319633 
1 1 1   -4   24   32 o   11.544   0.8909  135.175   20.569   0.0000   0.0000  135.175   20.569  ?   ?    11.544   0.8909      ?      ? 
1 1 1   -4   24   33 o   13.703   0.7617  190.023   20.874   0.0000   0.0000  190.023   20.874  ?   ?    13.703   0.7617      ?      ? 
1 1 1   -4   24   34 o   14.030   0.7685  199.622   21.565   0.0000   0.0000  199.622   21.565  ?   ?    14.030   0.7685      ?      ? 
1 1 1   -4   24   35 o   23.067   0.6972  538.903   32.164   0.0000   0.0000  538.903   32.164  ?   ?    23.067   0.6972      ?      ? 
1 1 1   -4   24   36 o   5.6249   1.2536   34.341   13.742   0.0000   0.0000   34.341   13.742  ?   ?    5.6249   1.2536      ?      ? 
1 1 1   -4   24   37 o   15.260   0.7514  237.227   22.933   0.0000   0.0000  237.227   22.933  ?   ?    15.260   0.7514      ?      ? 
1 1 1   -4   24   38 o   14.931   0.6401  226.343   19.115   0.0000   0.0000  226.343   19.115  ?   ?    14.931   0.6401      ?      ? 
1 1 1   -4   24   39 o   12.118   0.6759  149.751   16.381   0.0000   0.0000  149.751   16.381  ?   ?    12.118   0.6759      ?      ? 
1 1 1   -4   24   40 o   5.6372   1.3271   35.998   14.715   0.0000   0.0000   35.998   14.715  ?   ?    5.6372   1.3271      ?      ? 
1 1 1   -4   24   41 o   4.4443   1.4392   22.236   14.605   0.0000   0.0000   22.236   14.605  ?   ?    4.4443   1.4392      ?      ? 
1 1 1   -4   24   42 o   4.8643   1.4100   27.744   14.514   0.0000   0.0000   27.744   14.514  ?   ?    4.8643   1.4100      ?      ? 
1 1 1   -4   24   43 o   7.9243   1.0581   68.307   16.769   0.0000   0.0000   68.307   16.769  ?   ?    7.9243   1.0581      ?      ? 
1 1 1   -4   24   44 o   3.5696   1.3837   12.455   14.105   0.0000   0.0000   12.455   14.105  ?   ?    3.5696   1.3837      ?      ? 
1 1 1   -4   25    1 o   8.0677   0.5396   65.200   8.7059   65.200   8.7059   0.0000   0.0000   8.0677   0.5396  ?   ?       ?      ? 
1 1 1   -4   25    2 o   58.744   0.8293  3464.98   97.430  3464.98   97.430   0.0000   0.0000   58.744   0.8293  ?   ?       ?      ? 
1 1 1   -4   25    3 o   14.524   0.8485  211.870   24.649  211.870   24.649   0.0000   0.0000   14.524   0.8485  ?   ?       ?      ? 
1 1 1   -4   25    4 f   58.593   1.4388  3476.33  168.605  3476.33  168.605   0.0000   0.0000   58.593   1.4388  ?   ?       ?      ? 
1 1 1   -4   25    5 o   21.267   0.8528  454.311   36.271  454.311   36.271   0.0000   0.0000   21.267   0.8528  ?   ?       ?      ? 
1 1 1   -4   25    6 o   23.407   0.6305  550.281   29.464  544.511   40.408  556.831   43.055   23.279   0.8679   23.535   0.9147 -0.2557049 1.260902 
1 1 1   -4   25    7 o   9.3607   0.7212   87.856   13.459   83.993   18.182   92.540   20.020   9.1354   0.9951   9.5859   1.0442 -0.4504623 1.442449 
1 1 1   -4   25    8 o   35.677   0.7389  1280.91   52.669  1256.67   72.654  1307.76   76.463   35.325   1.0284   36.028   1.0612 -0.7027435 1.477703 
1 1 1   -4   25    9 o   23.811   0.6462  571.897   30.615  589.810   41.631  550.803   45.177   24.226   0.8592   23.396   0.9655 0.8299809 1.292463 
1 1 1   -4   25   10 o   33.008   1.0361  1097.29   68.397   0.0000   0.0000  1097.29   68.397  ?   ?    33.008   1.0361      ?      ? 
1 1 1   -4   25   11 o   27.211   0.9661  744.954   52.574   0.0000   0.0000  744.954   52.574  ?   ?    27.211   0.9661      ?      ? 
1 1 1   -4   25   12 o   35.329   1.0749  1257.87   75.952   0.0000   0.0000  1257.87   75.952  ?   ?    35.329   1.0749      ?      ? 
1 1 1   -4   25   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   25   14 o   15.773   0.8361  250.166   26.375  250.166   26.375   0.0000   0.0000   15.773   0.8361  ?   ?       ?      ? 
1 1 1   -4   25   15 o   18.512   0.8463  344.753   31.334  344.753   31.334   0.0000   0.0000   18.512   0.8463  ?   ?       ?      ? 
1 1 1   -4   25   16 o   44.826   1.1979  2032.92  107.392  2032.92  107.392   0.0000   0.0000   44.826   1.1979  ?   ?       ?      ? 
1 1 1   -4   25   17 o   16.210   0.5609  244.698   16.686  313.447   31.957  218.930   19.565   17.648   0.9054   14.771   0.6623 2.877254 1.121740 
1 1 1   -4   25   18 o   11.980   0.6002  126.395   11.404  175.634   27.707  116.353   12.513   13.189   1.0504   10.771   0.5809 2.418341 1.200303 
1 1 1   -4   25   19 o   12.775   0.5840  140.333   12.003  207.339   28.918  126.387   13.193   14.327   1.0092   11.223   0.5878 3.103738 1.167918 
1 1 1   -4   25   20 o   4.2813   0.8338   23.071   6.8772  -7.2608   20.679   26.843   7.2923   3.3947   1.5111   5.1679   0.7055 -1.773203 1.667684 
1 1 1   -4   25   21 f   14.471   0.5606  223.153   13.581  188.058   27.215  234.791   15.672   13.641   0.9975   15.302   0.5121 -1.660161 1.121298 
1 1 1   -4   25   22 o   41.234   0.6741  1740.80   48.454  1668.42   94.761  1766.42   56.382   40.544   1.1686   41.925   0.6724 -1.381268 1.348274 
1 1 1   -4   25   23 o   14.455   0.5558  206.112   13.866  218.924   28.256  202.047   15.914   14.720   0.9598   14.189   0.5608 0.5310230 1.111595 
1 1 1   -4   25   24 o   5.3968   0.9455   33.413   8.9881   20.715   20.387   36.477   10.014   4.7779   1.6980   6.0157   0.8323 -1.237767 1.891019 
1 1 1   -4   25   25 o   6.9508   0.8671   50.405   9.6852   49.505   20.673   50.659   10.963   6.8093   1.5525   7.0923   0.7729 -0.2829866 1.734207 
1 1 1   -4   25   26 o   11.132   0.7050  140.577   12.440  100.513   25.525  153.059   14.247   9.9195   1.2866   12.345   0.5770 -2.425551 1.410090 
1 1 1   -4   25   27 o   8.1820   0.8698   73.965   10.993   61.614   23.333   77.488   12.464   7.5908   1.5880   8.7732   0.7103 -1.182396 1.739593 
1 1 1   -4   25   28 o   7.6513   0.8627   58.554   10.669   64.944   22.976   56.797   12.047   7.8019   1.5271   7.5007   0.8030 0.3012342 1.725398 
1 1 1   -4   25   29 o   16.028   0.5769  252.778   16.149  273.750   32.460  245.880   18.617   16.420   0.9884   15.637   0.5953 0.7825899 1.153864 
1 1 1   -4   25   30 o   20.031   0.5789  417.128   20.086  382.728   39.178  429.394   23.395   19.396   1.0099   20.666   0.5660 -1.269501 1.157746 
1 1 1   -4   25   31 o   16.990   0.6513  300.580   21.059  267.048   34.539  320.421   26.568   16.172   1.0679   17.809   0.7459 -1.637133 1.302611 
1 1 1   -4   25   32 o   20.699   0.7578  433.809   31.372   0.0000   0.0000  433.809   31.372  ?   ?    20.699   0.7578      ?      ? 
1 1 1   -4   25   33 o   5.2105   1.4588   29.424   15.805   0.0000   0.0000   29.424   15.805  ?   ?    5.2105   1.4588      ?      ? 
1 1 1   -4   25   34 o   25.299   0.7240  649.044   36.632   0.0000   0.0000  649.044   36.632  ?   ?    25.299   0.7240      ?      ? 
1 1 1   -4   25   35 o   11.543   0.7610  135.120   17.381  161.950   26.956  116.028   22.739   12.502   1.0780   10.584   1.0743 1.918746 1.521915 
1 1 1   -4   25   36 o   5.5307   1.0265   35.435   11.080   26.972   20.605   38.879   13.142   5.0420   1.7119   6.0193   1.1333 -0.9772463 2.053006 
1 1 1   -4   25   37 o   14.374   0.6094  212.792   15.554  211.542   29.753  213.262   18.246   14.254   1.0437   14.495   0.6294 -0.2416201 1.218791 
1 1 1   -4   25   38 o   9.4977   0.7148   89.262   12.387  106.743   23.612   82.623   14.550   10.033   1.1767   8.9619   0.8118 1.071418 1.429520 
1 1 1   -4   25   39 o   12.025   0.6692  145.997   15.455  172.131   26.549  132.601   19.007   12.750   1.0412   11.300   0.8410 1.449518 1.338433 
1 1 1   -4   25   40 o   4.3334   1.0203   20.897   10.352   19.332   15.572   22.137   13.857   4.2369   1.4861   4.4299   1.3985 -0.1930070 2.040674 
1 1 1   -4   25   41 o   9.0860   0.6691   87.541   12.041  103.713   17.418   72.741   16.663   9.9261   0.8774   8.2459   1.0104 1.680214 1.338158 
1 1 1   -4   25   42 o   4.2010   0.9965   20.183   10.214   13.272   15.133   25.966   13.842   3.7190   1.4355   4.6829   1.3826 -0.9638252 1.993095 
1 1 1   -4   25   43 o   4.5013   1.0005   23.879   10.265   32.192   15.187   16.887   13.928   5.1195   1.4289   3.8831   1.4009 1.236403 2.001019 
1 1 1   -4   26    1 o   9.9458   0.5244   98.250   8.8019   97.370   10.022  101.219   18.407   9.8591   0.5083   10.033   0.9173 -0.1734457 1.048737 
1 1 1   -4   26    2 o   5.0663   0.7532   28.435   5.9090   29.739   6.5351   22.588   13.835   5.4468   0.5999   4.6857   1.3819 0.7611375 1.506487 
1 1 1   -4   26    3 o   16.974   0.8525  289.522   28.942  289.522   28.942   0.0000   0.0000   16.974   0.8525  ?   ?       ?      ? 
1 1 1   -4   26    4 o   22.046   0.8695  488.465   38.338  488.465   38.338   0.0000   0.0000   22.046   0.8695  ?   ?       ?      ? 
1 1 1   -4   26    5 o   39.984   1.0980  1611.42   87.810  1611.42   87.810   0.0000   0.0000   39.984   1.0980  ?   ?       ?      ? 
1 1 1   -4   26    6 o   10.447   0.9050  109.735   18.909  109.735   18.909   0.0000   0.0000   10.447   0.9050  ?   ?       ?      ? 
1 1 1   -4   26    7 o   22.879   0.8623  526.069   39.458  526.069   39.458   0.0000   0.0000   22.879   0.8623  ?   ?       ?      ? 
1 1 1   -4   26    8 o   11.478   0.8904  132.458   20.439  132.458   20.439   0.0000   0.0000   11.478   0.8904  ?   ?       ?      ? 
1 1 1   -4   26    9 o   33.544   0.9913  1133.23   66.502  1133.23   66.502   0.0000   0.0000   33.544   0.9913  ?   ?       ?      ? 
1 1 1   -4   26   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   26   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   26   12 o   35.285   1.0905  1257.52   76.958   0.0000   0.0000  1257.52   76.958  ?   ?    35.285   1.0905      ?      ? 
1 1 1   -4   26   13 o   14.999   0.8273  226.239   24.817  226.239   24.817   0.0000   0.0000   14.999   0.8273  ?   ?       ?      ? 
1 1 1   -4   26   14 o   41.168   1.1175  1711.19   92.011  1711.19   92.011   0.0000   0.0000   41.168   1.1175  ?   ?       ?      ? 
1 1 1   -4   26   15 o   39.032   1.1015  1538.65   85.990  1538.65   85.990   0.0000   0.0000   39.032   1.1015  ?   ?       ?      ? 
1 1 1   -4   26   16 o   14.448   0.7087  211.253   20.427  198.254   29.281  223.576   28.511   14.008   1.0452   14.888   0.9575 -0.8799810 1.417477 
1 1 1   -4   26   17 o   16.361   0.7032  269.172   22.912  306.603   33.530  236.385   31.381   17.429   0.9619   15.294   1.0259 2.135096 1.406346 
1 1 1   -4   26   18 o   17.210   0.5699  275.033   18.292  363.785   34.092  239.152   21.677   18.995   0.8974   15.425   0.7026 3.569234 1.139753 
1 1 1   -4   26   19 o   17.817   0.5429  296.470   16.283  363.030   35.515  278.753   18.323   18.965   0.9363   16.669   0.5496 2.295620 1.085730 
1 1 1   -4   26   20 o   18.381   0.5608  332.948   16.984  353.124   36.967  327.550   19.122   18.692   0.9889   18.071   0.5291 0.6209850 1.121523 
1 1 1   -4   26   21 o   10.622   0.6588  106.444   10.898  126.237   26.236  102.317   11.981   11.150   1.1765   10.095   0.5934 1.054276 1.317698 
1 1 1   -4   26   22 o   15.752   0.5487  251.754   14.716  246.161   29.970  253.531   16.893   15.607   0.9601   15.897   0.5313 -0.2897339 1.097336 
1 1 1   -4   26   23 o   4.2637   0.9103   20.617   8.0527   2.9387   19.346   24.322   8.8564   3.7032   1.5521   4.8241   0.9517 -1.120875 1.820636 
1 1 1   -4   26   24 f   25.242   0.5459  633.998   24.406  659.345   47.567  624.941   28.434   25.537   0.9313   24.947   0.5699 0.5900230 1.091836 
1 1 1   -4   26   25 o   18.360   0.5780  361.166   18.023  299.411   35.185  383.134   20.986   17.184   1.0238   19.536   0.5371 -2.352077 1.156091 
1 1 1   -4   26   26 o   3.5130   0.9931   7.4972   8.8413   3.8832   20.576   8.3156   9.7913   3.8406   1.6044   3.1854   1.1707 0.6551363 1.986124 
1 1 1   -4   26   27 o   10.583   0.6967  118.558   12.243  104.778   25.097  122.860   14.025   10.116   1.2404   11.050   0.6346 -0.9333973 1.393320 
1 1 1   -4   26   28 o   26.442   0.5699  700.326   26.509  719.700   52.036  693.537   30.806   26.622   0.9773   26.262   0.5865 0.3601570 1.139789 
1 1 1   -4   26   29 o   5.4930   1.0258   32.954   10.151   28.034   22.004   34.284   11.441   5.2688   1.7692   5.7171   1.0389 -0.4483433 2.051625 
1 1 1   -4   26   30 o   19.105   0.6019  389.589   19.423  333.017   38.508  408.892   22.494   18.051   1.0667   20.160   0.5579 -2.109779 1.203737 
1 1 1   -4   26   31 o   10.284   0.7695  108.945   15.276  107.254   24.978  109.955   19.308   10.183   1.2265   10.384   0.9297 -0.2010365 1.539010 
1 1 1   -4   26   32 o   13.102   0.8392  174.697   21.990   0.0000   0.0000  174.697   21.990  ?   ?    13.102   0.8392      ?      ? 
1 1 1   -4   26   33 o   13.617   0.8165  188.872   22.238   0.0000   0.0000  188.872   22.238  ?   ?    13.617   0.8165      ?      ? 
1 1 1   -4   26   34 o   4.3152   1.1608   15.885   13.886   11.444   21.529   19.049   18.170   4.1841   1.6817   4.4463   1.6006 -0.2621789 2.321612 
1 1 1   -4   26   35 o   11.690   0.8060  145.749   18.392  121.045   27.439  165.900   24.782   10.705   1.2816   12.674   0.9777 -1.969418 1.611943 
1 1 1   -4   26   36 o   5.6760   0.9887   29.155   10.759   58.290   20.296   17.769   12.688   7.2408   1.4521   4.1112   1.3421 3.129572 1.977301 
1 1 1   -4   26   37 o   6.4467   1.0629   46.309   13.262   53.184   20.981   41.735   17.114   6.8126   1.5719   6.0808   1.4310 0.7317729 2.125709 
1 1 1   -4   26   38 o   9.8010   0.8051  105.630   14.714  111.798   18.225   94.082   24.938   10.355   0.8800   9.2472   1.3484 1.107463 1.610162 
1 1 1   -4   26   39 o   6.4562   0.8321   47.010   10.219   38.363   15.539   53.601   13.565   5.7807   1.3658   7.1318   0.9510 -1.351105 1.664280 
1 1 1   -4   26   40 o   4.8507   0.9454   27.857   9.5957   22.084   14.772   32.071   12.621   4.3917   1.4488   5.3097   1.2148 -0.9179535 1.890740 
1 1 1   -4   26   41 o   4.7171   0.9511   24.401   9.8577   39.277   15.262   13.753   12.912   5.7779   1.3458   3.6563   1.3443 2.121682 1.902150 
1 1 1   -4   26   42 o   2.9331   0.8238   1.2112   8.8309 -18.8676   13.645   15.682   11.584   2.1320   1.0332   3.7342   1.2833 -1.602186 1.647570 
1 1 1   -4   27    1 o   26.148   0.5280  682.248   23.974  677.827   27.682  695.517   47.953   26.007   0.5322   26.289   0.9120 -0.2820644 1.055957 
1 1 1   -4   27    2 o   24.173   0.5028  561.833   21.265  537.330   24.443  638.106   43.126   23.156   0.5278   25.190   0.8560 -2.034193 1.005660 
1 1 1   -4   27    3 o   30.712   0.6974  950.711   42.816  965.410   59.947  935.405   61.173   30.958   0.9682   30.465   1.0040 0.4932156 1.394778 
1 1 1   -4   27    4 o   8.0024   0.7571   65.051   12.035   71.172   16.663   58.378   17.401   8.4036   0.9914   7.6011   1.1446 0.8025022 1.514297 
1 1 1   -4   27    5 o   35.625   0.7443  1280.70   52.995  1283.96   73.599  1277.20   76.371   35.679   1.0314   35.572   1.0735 0.1066971 1.488668 
1 1 1   -4   27    6 o   28.227   0.6728  802.477   37.933  797.476   52.226  808.061   55.188   28.139   0.9280   28.315   0.9745 -0.1757984 1.345693 
1 1 1   -4   27    7 o   13.746   0.6427  192.174   17.455  206.041   23.498  175.103   26.072   14.314   0.8208   13.178   0.9892 1.135108 1.285394 
1 1 1   -4   27    8 o   29.127   0.6804  852.662   39.574  813.910   54.149  897.091   57.980   28.421   0.9526   29.834   0.9717 -1.412407 1.360786 
1 1 1   -4   27    9 o   26.284   0.8991  695.403   47.263  695.403   47.263   0.0000   0.0000   26.284   0.8991  ?   ?       ?      ? 
1 1 1   -4   27   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   27   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   27   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   27   13 o   8.1105   1.0135   66.428   16.439   66.428   16.439   0.0000   0.0000   8.1105   1.0135  ?   ?       ?      ? 
1 1 1   -4   27   14 o   35.236   1.0245  1254.72   72.198  1254.72   72.198   0.0000   0.0000   35.236   1.0245  ?   ?       ?      ? 
1 1 1   -4   27   15 o   26.894   0.9614  730.093   51.709  730.093   51.709   0.0000   0.0000   26.894   0.9614  ?   ?       ?      ? 
1 1 1   -4   27   16 o   22.271   0.9429  500.610   41.999  500.610   41.999   0.0000   0.0000   22.271   0.9429  ?   ?       ?      ? 
1 1 1   -4   27   17 o   35.597   1.0686  1282.82   76.078  1282.82   76.078   0.0000   0.0000   35.597   1.0686  ?   ?       ?      ? 
1 1 1   -4   27   18 o   6.2574   1.2219   41.607   15.731   42.510   23.593   40.884   21.109   6.3211   1.7868   6.1938   1.6672 0.1273026 2.443799 
1 1 1   -4   27   19 o   12.826   0.6935  154.477   17.084  212.920   29.659  125.459   20.899   14.507   1.0222   11.146   0.9375 3.360921 1.387065 
1 1 1   -4   27   20 o   22.137   0.5672  466.828   23.414  568.251   43.151  424.509   27.873   23.725   0.9094   20.549   0.6782 3.176117 1.134439 
1 1 1   -4   27   21 o   17.740   0.5548  291.864   16.408  363.814   36.421  273.542   18.379   18.971   0.9599   16.509   0.5566 2.462217 1.109614 
1 1 1   -4   27   22 o   15.387   0.6167  239.930   14.899  237.552   33.991  240.495   16.577   15.294   1.1112   15.480   0.5354 -0.1856871 1.233490 
1 1 1   -4   27   23 o   14.551   0.5847  215.841   13.923  209.827   29.920  217.503   15.729   14.383   1.0401   14.720   0.5343 -0.3375511 1.169339 
1 1 1   -4   27   24 o   19.828   0.5424  395.665   18.627  397.564   37.246  395.032   21.510   19.820   0.9396   19.836   0.5422 -0.1594162E-01 1.084847 
1 1 1   -4   27   25 o   34.917   0.6130  1217.80   37.762  1265.71   73.980  1200.92   43.914   35.284   1.0483   34.549   0.6355 0.7355766 1.225939 
1 1 1   -4   27   26 o   22.892   0.5566  533.011   22.263  521.152   43.613  537.190   25.890   22.663   0.9622   23.120   0.5599 -0.4567890 1.113255 
1 1 1   -4   27   27 o   25.053   0.5708  642.565   24.998  617.911   48.706  651.381   29.126   24.654   0.9878   25.451   0.5722 -0.7973614 1.141553 
1 1 1   -4   27   28 o   9.4601   0.7688   97.165   11.862   81.268   24.490  102.038   13.559   8.8607   1.3819   10.059   0.6739 -1.198777 1.537502 
1 1 1   -4   27   29 o   11.068   0.7004  129.855   12.956  115.982   26.360  134.274   14.877   10.598   1.2436   11.537   0.6447 -0.9389896 1.400778 
1 1 1   -4   27   30 o   16.056   0.5871  260.036   16.438  266.123   32.632  257.966   19.029   16.117   1.0123   15.994   0.5949 0.1234226 1.174181 
1 1 1   -4   27   31 o   18.618   0.5860  349.705   21.820   0.0000   0.0000  349.705   21.820  ?   ?    18.618   0.5860      ?      ? 
1 1 1   -4   27   32 o   5.4104   1.5021   32.209   16.830   0.0000   0.0000   32.209   16.830  ?   ?    5.4104   1.5021      ?      ? 
1 1 1   -4   27   33 o   14.742   0.8043  221.861   23.714   0.0000   0.0000  221.861   23.714  ?   ?    14.742   0.8043      ?      ? 
1 1 1   -4   27   34 o   9.2814   0.8938   90.436   16.392   94.712   25.429   87.395   21.443   9.4340   1.3477   9.1287   1.1745 0.3052988 1.787643 
1 1 1   -4   27   35 o   11.477   0.7933  137.445   18.047  144.914   27.689  131.928   23.797   11.717   1.1816   11.238   1.0588 0.4788666 1.586531 
1 1 1   -4   27   36 o   10.136   0.7217  102.476   13.774  123.461   24.797   93.112   16.564   10.787   1.1494   9.4839   0.8733 1.303249 1.443477 
1 1 1   -4   27   37 o   2.7552   0.8017  -0.3282   8.3957 -22.8036   14.691   10.572   10.231   2.1877   1.0630   3.3226   1.2004 -1.134953 1.603349 
1 1 1   -4   27   38 o   3.3323   0.9109   8.9404   8.9521  -0.0160   15.024   13.871   11.147   3.0156   1.3170   3.6490   1.2586 -0.6333926 1.821724 
1 1 1   -4   27   39 o   15.224   0.5221  239.913   15.846  249.340   23.519  232.076   21.444   15.480   0.7597   14.967   0.7164 0.5132389 1.044155 
1 1 1   -4   27   40 o   7.5921   0.7321   61.772   10.984   67.278   17.141   57.936   14.307   7.8420   1.0929   7.3422   0.9743 0.4997473 1.464142 
1 1 1   -4   27   41 o   10.923   0.5783  126.388   12.570  128.599   18.790  124.598   16.912   10.979   0.8557   10.866   0.7782 0.1130896 1.156647 
1 1 1   -4   28    1 f   16.377   0.4902  264.737   13.860  260.475   15.920  278.089   28.176   16.124   0.4937   16.630   0.8472 -0.5057793 0.9804939 
1 1 1   -4   28    2 o   15.428   0.5405  246.726   14.996  257.549   17.905  221.301   27.444   16.029   0.5585   14.827   0.9255 1.201896 1.080947 
1 1 1   -4   28    3 o   20.795   0.6294  435.241   26.160  440.533   36.470  429.633   37.545   20.927   0.8713   20.662   0.9086 0.2657719 1.258857 
1 1 1   -4   28    4 o   23.329   0.6410  548.456   29.857  563.452   41.386  532.180   43.116   23.667   0.8743   22.991   0.9377 0.6763039 1.282077 
1 1 1   -4   28    5 o   7.9819   0.7767   64.831   12.276   69.065   16.604   59.726   18.233   8.2779   1.0029   7.6859   1.1862 0.5920157 1.553322 
1 1 1   -4   28    6 o   42.992   0.8266  1866.57   71.036  1789.81   98.609  1949.37  102.418   42.073   1.1719   43.911   1.1662 -1.837715 1.653287 
1 1 1   -4   28    7 o   10.321   0.6984  108.463   14.235  115.628   19.097   99.502   21.355   10.717   0.8910   9.9260   1.0757 0.7906837 1.396801 
1 1 1   -4   28    8 o   24.055   0.6469  581.817   31.045  566.406   42.202  599.993   45.831   23.713   0.8898   24.396   0.9393 -0.6829014 1.293871 
1 1 1   -4   28    9 o   16.516   0.9420  275.139   31.115   0.0000   0.0000  275.139   31.115  ?   ?    16.516   0.9420      ?      ? 
1 1 1   -4   28   10 o   11.224   1.0545  127.396   23.673   0.0000   0.0000  127.396   23.673  ?   ?    11.224   1.0545      ?      ? 
1 1 1   -4   28   11 o   11.334   1.0584  129.924   23.992   0.0000   0.0000  129.924   23.992  ?   ?    11.334   1.0584      ?      ? 
1 1 1   -4   28   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   28   13 o   21.088   0.8696  448.284   36.676  448.284   36.676   0.0000   0.0000   21.088   0.8696  ?   ?       ?      ? 
1 1 1   -4   28   14 o   27.447   0.9178  760.210   50.381  760.210   50.381   0.0000   0.0000   27.447   0.9178  ?   ?       ?      ? 
1 1 1   -4   28   15 o   48.873   1.2739  2431.15  124.513  2431.15  124.513   0.0000   0.0000   48.873   1.2739  ?   ?       ?      ? 
1 1 1   -4   28   16 o   15.321   0.9956  237.335   30.506  237.335   30.506   0.0000   0.0000   15.321   0.9956  ?   ?       ?      ? 
1 1 1   -4   28   17 o   3.5694   1.5755  -5.7421   22.023  -5.7421   22.023   0.0000   0.0000   3.5694   1.5755  ?   ?       ?      ? 
1 1 1   -4   28   18 o   18.364   0.9859  341.041   36.211  341.041   36.211   0.0000   0.0000   18.364   0.9859  ?   ?       ?      ? 
1 1 1   -4   28   19 o   8.8727   1.4625   80.735   25.953   80.735   25.953   0.0000   0.0000   8.8727   1.4625  ?   ?       ?      ? 
1 1 1   -4   28   20 o   15.748   1.0633  251.573   33.489  251.573   33.489   0.0000   0.0000   15.748   1.0633  ?   ?       ?      ? 
1 1 1   -4   28   21 o   3.7583   1.0415   8.0200   6.9729   13.934   24.658   7.5060   7.2696   4.6237   1.8188   2.8928   1.0153 1.730951 2.082989 
1 1 1   -4   28   22 o   10.299   0.7372   96.682   11.769  125.922   29.054   90.942   12.872   11.092   1.3097   9.5066   0.6770 1.585551 1.474301 
1 1 1   -4   28   23 o   10.232   0.8186  110.710   12.143  101.049   29.887  112.620   13.289   9.8838   1.5119   10.581   0.6280 -0.6970606 1.637159 
1 1 1   -4   28   24 o   5.3996   1.0080   31.566   8.9251   24.070   23.731   32.801   9.6323   5.1040   1.8301   5.6953   0.8456 -0.5912356 2.015995 
1 1 1   -4   28   25 o   10.913   0.7127  133.238   12.747   99.302   25.279  144.810   14.762   9.8305   1.2857   11.996   0.6153 -2.165421 1.425372 
1 1 1   -4   28   26 o   28.923   0.5730  827.601   29.301  887.062   57.631  806.873   34.027   29.532   0.9757   28.314   0.6009 1.218239 1.145915 
1 1 1   -4   28   27 f   12.914   0.6193  174.204   13.394  160.142   27.430  178.606   15.348   12.507   1.0966   13.321   0.5761 -0.8137512 1.238693 
1 1 1   -4   28   28 o   8.3887   0.8433   77.898   10.916   66.307   23.200   81.195   12.372   7.8154   1.5390   8.9621   0.6902 -1.146677 1.686693 
1 1 1   -4   28   29 o   3.9312   1.0298   13.186   9.4520   11.452   20.509   13.654   10.651   4.1585   1.6514   3.7039   1.2306 0.4546533 2.059502 
1 1 1   -4   28   30 o   5.8968   0.9241   25.516   10.204   68.844   21.573   13.028   11.581   8.1044   1.3310   3.6892   1.2823 4.415145 1.848176 
1 1 1   -4   28   31 o   4.0855   1.2630   17.604   11.366   0.0000   0.0000   17.604   11.366  ?   ?    4.0855   1.2630      ?      ? 
1 1 1   -4   28   32 o   7.7257   1.1347   62.233   17.533   0.0000   0.0000   62.233   17.533  ?   ?    7.7257   1.1347      ?      ? 
1 1 1   -4   28   33 o   8.9397   1.0649   89.053   18.221  102.552   24.949   73.623   26.673   9.8409   1.2676   8.0385   1.7116 1.802402 2.129877 
1 1 1   -4   28   34 o   12.683   0.8548  172.851   21.340  195.130   29.223  147.399   31.235   13.649   1.0706   11.717   1.3329 1.931370 1.709567 
1 1 1   -4   28   35 o   7.0384   1.0684   60.162   14.761   37.424   23.143   75.755   19.165   5.6356   1.8104   8.4411   1.1352 -2.805492 2.136862 
1 1 1   -4   28   36 o   6.9754   0.9352   52.982   12.651   39.420   16.713   71.178   19.360   5.8373   1.4404   8.1135   1.1931 -2.276149 1.870363 
1 1 1   -4   28   37 o   5.3796   0.9156   34.229   9.7566   26.203   15.439   39.565   12.589   4.7594   1.4721   5.9998   1.0892 -1.240391 1.831241 
1 1 1   -4   28   38 o   10.777   0.5941  119.907   12.691  140.295   19.566  105.100   16.674   11.550   0.8470   10.004   0.8334 1.545199 1.188261 
1 1 1   -4   28   39 o   4.5670   0.8839   19.055   9.4456   45.353   15.534   3.6298   11.898   6.2504   1.2856   2.8837   1.2133 3.366668 1.767733 
1 1 1   -4   28   40 o   5.6979   0.9038   36.945   9.8696   46.599   15.997   31.012   12.541   6.2636   1.3187   5.1321   1.2365 1.131577 1.807675 
1 1 1   -4   29    1 o   11.214   0.5110  121.934   9.7365  118.130   11.063  135.006   20.508   10.855   0.5096   11.573   0.8860 -0.7189188 1.022089 
1 1 1   -4   29    2 o   14.947   0.6308  225.343   18.835  212.850   26.594  237.916   26.680   14.528   0.9153   15.366   0.8681 -0.8381205 1.261501 
1 1 1   -4   29    3 f   13.664   0.6349  188.307   17.333  190.619   24.096  185.827   24.953   13.753   0.8760   13.574   0.9192 0.1792336 1.269727 
1 1 1   -4   29    4 o   12.675   0.6468  161.729   16.380  155.300   22.569  168.885   23.812   12.410   0.9093   12.940   0.9201 -0.5301571 1.293570 
1 1 1   -4   29    5 f   21.912   0.6399  483.766   27.993  478.323   38.388  489.947   40.908   21.785   0.8811   22.039   0.9281 -0.2536583 1.279712 
1 1 1   -4   29    6 o   15.395   0.6283  237.954   19.264  229.042   25.898  248.993   28.824   15.077   0.8588   15.712   0.9173 -0.6346741 1.256566 
1 1 1   -4   29    7 o   25.052   0.6589  633.509   32.908  636.527   44.858  629.993   48.424   25.126   0.8926   24.979   0.9693 0.1475506 1.317711 
1 1 1   -4   29    8 o   11.315   0.6866  129.755   15.383  132.730   20.499  125.918   23.274   11.473   0.8934   11.158   1.0430 0.3151007 1.373284 
1 1 1   -4   29    9 f   14.260   0.9810  205.445   27.978   0.0000   0.0000  205.445   27.978  ?   ?    14.260   0.9810      ?      ? 
1 1 1   -4   29   10 o   6.4650   1.4994   44.465   19.011   0.0000   0.0000   44.465   19.011  ?   ?    6.4650   1.4994      ?      ? 
1 1 1   -4   29   11 o   16.882   0.9653  287.911   32.591   0.0000   0.0000  287.911   32.591  ?   ?    16.882   0.9653      ?      ? 
1 1 1   -4   29   12 o   13.091   0.9100  172.942   23.824  172.942   23.824   0.0000   0.0000   13.091   0.9100  ?   ?       ?      ? 
1 1 1   -4   29   13 o   28.895   0.9474  843.307   54.751  843.307   54.751   0.0000   0.0000   28.895   0.9474  ?   ?       ?      ? 
1 1 1   -4   29   14 o   11.289   1.1201  129.262   25.290  129.262   25.290   0.0000   0.0000   11.289   1.1201  ?   ?       ?      ? 
1 1 1   -4   29   15 o   6.9112   1.1484   51.516   15.730   40.921   22.569   61.526   21.937   6.1996   1.7459   7.6228   1.4923 -1.423155 2.296774 
1 1 1   -4   29   16 o   14.982   0.7392  227.819   22.096  243.680   31.080  211.610   31.420   15.519   1.0014   14.446   1.0875 1.072365 1.478324 
1 1 1   -4   29   17 o   34.909   0.7748  1238.03   53.992  1260.23   74.515  1213.48   78.341   35.257   1.0567   34.562   1.1334 0.6954880 1.549577 
1 1 1   -4   29   18 o   16.568   0.7380  279.796   24.325  305.122   33.898  252.911   34.926   17.360   0.9763   15.777   1.1069 1.582644 1.475940 
1 1 1   -4   29   19 o   33.648   0.7703  1150.92   51.732  1165.55   71.233  1134.59   75.253   33.892   1.0509   33.403   1.1264 0.4892502 1.540524 
1 1 1   -4   29   20 o   11.685   0.8666  139.283   20.242  142.864   29.151  135.948   28.130   11.828   1.2323   11.541   1.2187 0.2872200 1.733140 
1 1 1   -4   29   21 o   7.7914   1.1957   65.639   18.032   64.517   26.816   66.565   24.363   7.7063   1.7763   7.8766   1.6011 -0.1702151 2.391392 
1 1 1   -4   29   22 o   20.002   0.5754  384.728   21.109  453.608   39.885  357.926   24.879   21.150   0.9429   18.854   0.6598 2.296045 1.150791 
1 1 1   -4   29   23 o   19.412   0.5844  349.665   20.630  458.573   40.312  311.022   24.013   21.256   0.9483   17.568   0.6834 3.688215 1.168888 
1 1 1   -4   29   24 o   10.610   0.7509  102.334   12.335  135.778   30.587   95.838   13.480   11.472   1.3331   9.7482   0.6914 1.723729 1.501755 
1 1 1   -4   29   25 o   3.5344   1.0156   7.3601   7.8060   3.6209   24.124   7.7973   8.2498   4.0724   1.7213   2.9964   1.0785 1.076020 2.031288 
1 1 1   -4   29   26 o   8.9318   0.7491   80.810   11.248   83.557   23.573   80.000   12.799   8.9704   1.3140   8.8932   0.7196 0.7716560E-01 1.498113 
1 1 1   -4   29   27 o   11.103   0.6699  122.851   13.035  132.613   25.997  119.572   15.066   11.336   1.1467   10.871   0.6929 0.4640455 1.339822 
1 1 1   -4   29   28 o   12.520   0.6884  173.370   14.587  135.480   27.987  187.502   17.092   11.418   1.2256   13.623   0.6273 -2.205711 1.376803 
1 1 1   -4   29   29 o   11.433   0.6832  139.020   13.736  123.919   25.881  144.943   16.208   10.907   1.1864   11.958   0.6777 -1.051182 1.366323 
1 1 1   -4   29   30 o   14.165   0.6725  203.544   19.050   0.0000   0.0000  203.544   19.050  ?   ?    14.165   0.6725      ?      ? 
1 1 1   -4   29   31 o   8.1086   0.8337   67.338   13.521   0.0000   0.0000   67.338   13.521  ?   ?    8.1086   0.8337      ?      ? 
1 1 1   -4   29   32 o   11.400   0.7398  132.708   16.868   0.0000   0.0000  132.708   16.868  ?   ?    11.400   0.7398      ?      ? 
1 1 1   -4   29   33 o   15.545   0.7577  253.010   23.512  241.977   32.059  265.852   34.587   15.191   1.0552   15.899   1.0877 -0.7087440 1.515449 
1 1 1   -4   29   34 o   17.736   0.7490  332.570   26.491  323.768   35.935  343.049   39.207   17.510   1.0261   17.962   1.0914 -0.4514122 1.498031 
1 1 1   -4   29   35 o   8.1752   1.5041   77.109   23.687   77.109   23.687   0.0000   0.0000   8.1752   1.5041  ?   ?       ?      ? 
1 1 1   -4   29   36 o   10.536   0.6991  119.269   14.433  126.207   19.019  109.847   22.162   10.974   0.8666   10.099   1.0973 0.8746681 1.398203 
1 1 1   -4   29   37 o   5.9154   0.9932   41.341   11.572   39.358   16.057   43.484   16.693   5.7638   1.4056   6.0670   1.4036 -0.3032827 1.986377 
1 1 1   -4   29   38 o   8.1459   0.7168   74.384   11.152   60.390   17.363   84.209   14.549   7.3578   1.1799   8.9341   0.8143 -1.576330 1.433598 
1 1 1   -4   30    1 o   10.943   0.5073  113.486   9.3738  107.968   10.583  133.570   20.191   10.376   0.5100   11.509   0.8772 -1.133014 1.014669 
1 1 1   -4   30    2 o   28.851   0.6942  840.961   40.053  820.995   56.196  861.578   57.103   28.502   0.9858   29.201   0.9778 -0.6984539 1.388475 
1 1 1   -4   30    3 o   19.364   0.6368  378.711   24.632  389.803   34.325  366.933   35.369   19.662   0.8729   19.066   0.9275 0.5956650 1.273688 
1 1 1   -4   30    4 o   25.331   0.6671  649.769   33.690  680.482   46.613  616.177   48.750   25.972   0.8974   24.691   0.9872 1.280291 1.334103 
1 1 1   -4   30    5 o   11.202   0.6829  126.643   15.247  125.372   20.669  128.159   22.582   11.144   0.9273   11.259   1.0029 -0.1142435 1.365885 
1 1 1   -4   30    6 o   23.154   0.6487  540.315   29.966  530.702   40.819  551.549   44.130   22.937   0.8898   23.370   0.9442 -0.4334297 1.297383 
1 1 1   -4   30    7 o   4.0001   1.0277   13.662   10.587   14.779   14.020   12.180   16.149   4.0249   1.4102   3.9754   1.4952 0.4947519E-01 2.055345 
1 1 1   -4   30    8 o   4.3583   0.9985   18.239   10.829   28.092   14.209   4.5819   16.728   5.1548   1.3589   3.5617   1.4634 1.593050 1.997013 
1 1 1   -4   30    9 o   14.339   0.9921  207.885   28.451   0.0000   0.0000  207.885   28.451  ?   ?    14.339   0.9921      ?      ? 
1 1 1   -4   30   10 o   18.980   0.9633  364.044   36.567   0.0000   0.0000  364.044   36.567  ?   ?    18.980   0.9633      ?      ? 
1 1 1   -4   30   11 o   3.9980   1.5553   10.602   17.870   0.0000   0.0000   10.602   17.870  ?   ?    3.9980   1.5553      ?      ? 
1 1 1   -4   30   12 o   13.792   0.9193  192.094   25.357  192.094   25.357   0.0000   0.0000   13.792   0.9193  ?   ?       ?      ? 
1 1 1   -4   30   13 o   12.474   0.9411  157.256   23.479  157.256   23.479   0.0000   0.0000   12.474   0.9411  ?   ?       ?      ? 
1 1 1   -4   30   14 o   13.057   1.0401  172.792   27.160  172.792   27.160   0.0000   0.0000   13.057   1.0401  ?   ?       ?      ? 
1 1 1   -4   30   15 o   10.592   0.8506  114.460   17.943  127.734   25.597  101.635   25.159   11.207   1.1420   9.9780   1.2608 1.228559 1.701107 
1 1 1   -4   30   16 o   8.7473   0.9758   79.773   16.612   72.324   23.722   86.940   23.270   8.2673   1.4895   9.2273   1.2609 -0.9599628 1.951549 
1 1 1   -4   30   17 o   26.287   0.7060  698.423   37.060  662.549   50.760  739.374   54.233   25.569   0.9926   27.006   1.0041 -1.437571 1.411911 
1 1 1   -4   30   18 o   28.690   0.7279  835.870   41.700  834.742   57.387  837.131   60.698   28.681   1.0004   28.698   1.0575 -0.1656151E-01 1.455758 
1 1 1   -4   30   19 o   20.079   0.7157  408.519   28.694  378.342   39.556  442.038   41.689   19.294   1.0251   20.864   0.9991 -1.569407 1.431393 
1 1 1   -4   30   20 o   9.5965   1.0205   96.044   18.925  115.742   27.612   78.593   25.990   10.616   1.3005   8.5770   1.5731 2.038942 2.041041 
1 1 1   -4   30   21 o   16.558   0.7699  279.828   25.474  284.366   35.502  275.012   36.573   16.704   1.0627   16.412   1.1142 0.2922897 1.539705 
1 1 1   -4   30   22 o   17.962   0.7612  330.439   27.236  359.323   38.212  300.615   38.829   18.782   1.0173   17.142   1.1326 1.640188 1.522363 
1 1 1   -4   30   23 o   3.7032   1.0068   11.119   7.4245  -3.1720   25.934   12.395   7.7488   3.9426   1.7259   3.4639   1.0373 0.4787502 2.013627 
1 1 1   -4   30   24 o   5.3325   1.1078   21.689   8.3664   45.285   27.359   19.255   8.7874   6.4103   1.9557   4.2546   1.0412 2.155746 2.215594 
1 1 1   -4   30   25 o   11.379   0.7286  123.161   12.142  147.690   31.551  118.897   13.155   11.903   1.3254   10.856   0.6059 1.046897 1.457290 
1 1 1   -4   30   26 o   4.8125   1.1023   18.221   8.0732   33.983   26.358   16.589   8.4808   5.6771   1.9361   3.9478   1.0542 1.729305 2.204562 
1 1 1   -4   30   27 o   11.739   0.7036  139.077   12.628  145.816   30.098  137.638   13.912   11.805   1.2748   11.673   0.5959 0.1319075 1.407215 
1 1 1   -4   30   28 o   9.8410   0.7027  103.390   11.192   93.590   23.821  106.166   12.679   9.4401   1.2617   10.242   0.6189 -0.8019323 1.405335 
1 1 1   -4   30   29 o   4.6896   0.9879   23.278   8.5925   21.935   19.942   23.584   9.5217   4.6938   1.6782   4.6853   1.0429 0.8507729E-02 1.975862 
1 1 1   -4   30   30 o   10.361   0.7117  109.362   14.749   0.0000   0.0000  109.362   14.749  ?   ?    10.361   0.7117      ?      ? 
1 1 1   -4   30   31 o   5.4631   1.0781   32.223   11.361   0.0000   0.0000   32.223   11.361  ?   ?    5.4631   1.0781      ?      ? 
1 1 1   -4   30   32 o   2.9791   1.1697   6.2573   10.181   0.0000   0.0000   6.2573   10.181  ?   ?    2.9791   1.1697      ?      ? 
1 1 1   -4   30   33 o   3.1595   0.8882   6.0756   9.1478 -23.7867   20.397   13.595   10.235   2.7190   1.3038   3.6001   1.2066 -0.8811522 1.776444 
1 1 1   -4   30   34 o   3.6817   1.0721   8.7730   12.563   7.6090   19.960   9.5366   16.168   3.7502   1.5744   3.6133   1.4555 0.1369467 2.144110 
1 1 1   -4   30   35 o   4.9307   1.0162   29.211   11.898   42.473   15.639   10.984   18.334   6.0732   1.3248   3.7882   1.5414 2.284991 2.032490 
1 1 1   -4   30   36 o   10.471   0.6830  115.897   14.193  105.021   18.706  130.652   21.789   9.9159   0.9433   11.026   0.9881 -1.109868 1.366046 
1 1 1   -4   30   37 o   10.306   0.6940  114.415   14.099  110.924   18.357  119.437   22.018   10.177   0.9018   10.434   1.0551 -0.2565842 1.388032 
1 1 1   -4   31    1 o   23.858   0.5152  549.009   21.417  526.064   24.576  621.452   43.667   22.898   0.5366   24.819   0.8797 -1.920515 1.030476 
1 1 1   -4   31    2 o   12.895   0.6579  168.073   16.952  174.676   23.852  161.334   24.098   13.154   0.9066   12.636   0.9535 0.5186386 1.315759 
1 1 1   -4   31    3 o   9.2641   0.7390   86.969   13.676   88.384   18.968   85.436   19.735   9.3459   1.0148   9.1822   1.0746 0.1637459 1.478042 
1 1 1   -4   31    4 o   3.9526   1.0162   13.223   10.363   12.230   14.074   14.399   15.316   3.8329   1.4043   4.0722   1.4691 -0.2393041 2.032309 
1 1 1   -4   31    5 f   18.454   0.6362  342.172   23.426  317.530   31.906  370.993   34.505   17.736   0.8994   19.171   0.8999 -1.434998 1.272354 
1 1 1   -4   31    6 o   12.442   0.6802  156.833   16.817  160.003   22.682  152.963   25.062   12.590   0.9008   12.293   1.0193 0.2962484 1.360336 
1 1 1   -4   31    7 o   20.864   0.6440  438.142   26.786  423.076   36.199  456.375   39.823   20.475   0.8840   21.253   0.9369 -0.7785358 1.288090 
1 1 1   -4   31    8 o   36.455   0.7680  1347.25   55.898  1339.38   76.743  1356.14   81.583   36.355   1.0555   36.554   1.1159 -0.1983566 1.536000 
1 1 1   -4   31    9 o   6.5001   1.5220   45.122   19.437   0.0000   0.0000   45.122   19.437  ?   ?    6.5001   1.5220      ?      ? 
1 1 1   -4   31   10 o   8.6765   1.2665   76.823   21.978   0.0000   0.0000   76.823   21.978  ?   ?    8.6765   1.2665      ?      ? 
1 1 1   -4   31   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   31   12 o   16.112   0.8838  262.304   28.481  262.304   28.481   0.0000   0.0000   16.112   0.8838  ?   ?       ?      ? 
1 1 1   -4   31   13 f   23.608   0.9324  563.811   44.022  563.811   44.022   0.0000   0.0000   23.608   0.9324  ?   ?       ?      ? 
1 1 1   -4   31   14 o   15.690   0.7179  250.678   22.426  264.006   30.860  235.763   32.646   16.146   0.9556   15.234   1.0715 0.9125452 1.435747 
1 1 1   -4   31   15 o   22.633   0.6910  518.901   31.180  511.860   42.337  527.248   46.094   22.477   0.9418   22.790   1.0113 -0.3127270 1.381903 
1 1 1   -4   31   16 o   17.554   0.7187  312.776   25.202  307.087   34.697  319.129   36.666   17.390   0.9976   17.718   1.0347 -0.3275108 1.437308 
1 1 1   -4   31   17 o   18.056   0.7284  332.732   26.200  355.040   36.379  308.691   37.765   18.703   0.9725   17.408   1.0847 1.294762 1.456834 
1 1 1   -4   31   18 o   32.502   0.7766  1083.44   50.177  1160.62   69.055  997.106   73.033   33.778   1.0222   31.226   1.1694 2.551382 1.553202 
1 1 1   -4   31   19 o   19.008   0.7250  367.052   27.528  346.554   37.902  389.938   40.048   18.447   1.0273   19.569   1.0233 -1.122007 1.449986 
1 1 1   -4   31   20 o   20.576   0.7263  431.046   29.854  420.422   41.083  442.931   43.455   20.314   1.0112   20.838   1.0427 -0.5245075 1.452503 
1 1 1   -4   31   21 o   19.127   0.7580  377.282   28.748  418.143   39.805  332.732   41.563   20.253   0.9827   18.001   1.1545 2.251556 1.516088 
1 1 1   -4   31   22 o   17.689   0.7582  320.998   26.819  318.400   37.549  323.703   38.318   17.619   1.0656   17.760   1.0788 -0.1405621 1.516327 
1 1 1   -4   31   23 o   18.618   0.7567  356.132   28.167  348.653   39.275  364.054   40.419   18.419   1.0661   18.818   1.0740 -0.3986931 1.513301 
1 1 1   -4   31   24 f   8.0008   0.8767   53.361   8.9236   88.863   28.116   49.384   9.4102   9.0149   1.6189   6.9866   0.6734 2.028352 1.753392 
1 1 1   -4   31   25 o   14.526   0.6217  193.590   14.300  253.763   34.338  180.964   15.729   15.666   1.0960   13.387   0.5875 2.278734 1.243483 
1 1 1   -4   31   26 o   9.4353   0.7849   82.728   10.880  107.878   28.613   78.477   11.763   10.073   1.4202   8.7974   0.6686 1.275878 1.569716 
1 1 1   -4   31   27 o   5.0412   1.0416   28.085   8.5253   15.697   27.864   29.365   8.9547   4.7250   1.9082   5.3575   0.8357 -0.6324625 2.083182 
1 1 1   -4   31   28 o   9.9152   0.7521   88.033   11.060  125.618   29.293   81.784   11.944   10.858   1.3489   8.9722   0.6656 1.885974 1.504195 
1 1 1   -4   31   29 o   5.6024   0.8248   32.235   9.2416   0.0000   0.0000   32.235   9.2416  ?   ?    5.6024   0.8248      ?      ? 
1 1 1   -4   31   30 o   7.9417   0.7027   64.462   11.162   0.0000   0.0000   64.462   11.162  ?   ?    7.9417   0.7027      ?      ? 
1 1 1   -4   31   31 o   8.4809   0.6961   73.793   11.808   0.0000   0.0000   73.793   11.808  ?   ?    8.4809   0.6961      ?      ? 
1 1 1   -4   31   32 f   5.2464   1.0035   30.324   9.5881   33.959   20.079   29.251   10.913   5.3438   1.6831   5.1489   1.0935 0.1948943 2.007089 
1 1 1   -4   31   33 o   2.7930   0.8989  -3.3611   8.5999  -1.1896   19.955  -3.8563   9.5303   3.3585   1.4902   2.2275   1.0058 1.130932 1.797898 
1 1 1   -4   31   34 o   10.577   0.8344  123.312   17.626  118.884   25.242  127.526   24.622   10.359   1.2183   10.794   1.1405 -0.4350262 1.668863 
1 1 1   -4   31   35 o   5.1368   0.9883   29.536   11.306   13.847   15.014   50.090   17.185   3.7457   1.4339   6.5279   1.3604 -2.782150 1.976577 
1 1 1   -4   31   36 o   7.9821   0.9604   81.075   13.567   96.901   17.141   54.534   22.198   9.4985   0.9023   6.4658   1.6956 3.032690 1.920758 
1 1 1   -4   32    1 o   8.5101   0.5527   63.492   7.8283   56.943   8.7072   91.112   17.880   7.5297   0.5782   9.4905   0.9420 -1.960851 1.105309 
1 1 1   -4   32    2 o   13.447   0.6622  182.909   17.803  176.439   25.091  189.470   25.265   13.205   0.9500   13.689   0.9228 -0.4834890 1.324459 
1 1 1   -4   32    3 o   13.194   0.6674  175.656   17.564  158.312   24.239  194.829   25.486   12.505   0.9691   13.882   0.9180 -1.376183 1.334873 
1 1 1   -4   32    4 o   9.4462   0.7611   91.407   14.244  100.011   19.525   81.619   20.826   9.9376   0.9824   8.9549   1.1628 0.9826517 1.522235 
1 1 1   -4   32    5 o   13.845   0.6671  194.566   18.370  200.864   24.960  187.123   27.134   14.100   0.8851   13.590   0.9983 0.5098076 1.334181 
1 1 1   -4   32    6 o   12.711   0.6891  164.230   17.367  168.874   23.293  158.416   26.062   12.926   0.9010   12.496   1.0428 0.4292355 1.378129 
1 1 1   -4   32    7 o   11.054   0.7180  123.335   15.742  119.881   20.830  127.934   24.037   10.883   0.9570   11.226   1.0706 -0.3425894 1.436010 
1 1 1   -4   32    8 o   2.6702   1.2376 -12.9541   15.728   0.0000   0.0000 -12.9541   15.728  ?   ?    2.6702   1.2376      ?      ? 
1 1 1   -4   32    9 o   15.420   1.0128  241.135   31.235   0.0000   0.0000  241.135   31.235  ?   ?    15.420   1.0128      ?      ? 
1 1 1   -4   32   10 o   28.628   1.0401  832.178   59.550   0.0000   0.0000  832.178   59.550  ?   ?    28.628   1.0401      ?      ? 
1 1 1   -4   32   11 o   12.992   0.9388  171.018   24.393  171.018   24.393   0.0000   0.0000   12.992   0.9388  ?   ?       ?      ? 
1 1 1   -4   32   12 o   3.4277   1.4100   4.3470   15.553   4.3470   15.553   0.0000   0.0000   3.4277   1.4100  ?   ?       ?      ? 
1 1 1   -4   32   13 o   32.135   1.0145  1049.31   65.204  1049.31   65.204   0.0000   0.0000   32.135   1.0145  ?   ?       ?      ? 
1 1 1   -4   32   14 o   19.553   0.6934  387.734   27.054  381.318   36.907  395.186   39.775   19.387   0.9519   19.719   1.0085 -0.3320808 1.386786 
1 1 1   -4   32   15 o   19.227   0.7067  376.478   27.078  384.047   36.991  367.739   39.745   19.451   0.9509   19.004   1.0457 0.4470139 1.413406 
1 1 1   -4   32   16 o   11.218   0.8651  130.018   19.206  150.540   27.097  109.297   27.228   12.138   1.1162   10.298   1.3219 1.839587 1.730145 
1 1 1   -4   32   17 o   21.515   0.7167  473.075   30.717  493.259   42.214  450.360   44.782   22.025   0.9583   21.005   1.0660 1.020683 1.433412 
1 1 1   -4   32   18 o   12.864   0.8206  171.027   20.947  189.730   29.121  150.974   30.153   13.623   1.0688   12.105   1.2455 1.517957 1.641189 
1 1 1   -4   32   19 o   16.848   0.7523  290.729   25.343  287.088   35.298  294.603   36.407   16.743   1.0541   16.953   1.0737 -0.2102032 1.504677 
1 1 1   -4   32   20 o   5.3988   1.3132   29.850   17.129   28.591   25.465   30.890   23.149   5.3626   1.8986   5.4349   1.8146 -0.7233477E-01 2.626324 
1 1 1   -4   32   21 o   9.9261   0.9862  103.322   19.573  101.904   27.878  104.700   27.488   9.8523   1.4148   9.9999   1.3744 -0.1476030 1.972465 
1 1 1   -4   32   22 o   20.108   0.7502  417.137   30.092  430.653   41.532  402.200   43.661   20.477   1.0141   19.740   1.1059 0.7371445 1.500473 
1 1 1   -4   32   23 o   11.476   0.9224  138.864   21.034  123.540   30.069  153.550   29.436   10.816   1.3900   12.135   1.2128 -1.319453 1.844729 
1 1 1   -4   32   24 o   22.054   0.7572  506.111   33.236  541.448   46.014  467.565   48.058   22.908   1.0043   21.199   1.1335 1.709377 1.514418 
1 1 1   -4   32   25 o   14.241   0.5971  170.408   13.662  276.428   33.434  149.158   14.968   16.346   1.0227   12.137   0.6166 4.208955 1.194223 
1 1 1   -4   32   26 o   7.6985   1.0327   73.129   9.6006   53.593   28.462   75.637   10.198   6.7536   1.9793   8.6433   0.5900 -1.889711 2.065390 
1 1 1   -4   32   27 o   3.6710   0.9879   12.014   7.1473  -5.1122   26.580   13.349   7.4205   3.8064   1.7024   3.5356   1.0030 0.2707393 1.975875 
1 1 1   -4   32   28 o   3.5437   1.0179   8.9461   7.5735   0.3507   26.464   9.7129   7.9040   3.9586   1.7379   3.1289   1.0603 0.8296216 2.035807 
1 1 1   -4   32   29 o   2.8272   1.0588   6.7258   8.0797   0.0000   0.0000   6.7258   8.0797  ?   ?    2.8272   1.0588      ?      ? 
1 1 1   -4   32   30 o   4.4536   0.9400   22.858   7.8868   16.130   19.472   24.178   8.6260   4.1832   1.6246   4.7239   0.9460 -0.5407724 1.879937 
1 1 1   -4   32   31 o   10.009   0.6926  103.083   13.864   0.0000   0.0000  103.083   13.864  ?   ?    10.009   0.6926      ?      ? 
1 1 1   -4   32   32 o   8.3133   0.7852   71.560   11.111   81.708   23.212   68.543   12.655   8.5146   1.3631   8.1121   0.7800 0.4024706 1.570447 
1 1 1   -4   32   33 o   9.1913   0.8576  104.950   12.299   73.032   23.611  116.837   14.409   7.7583   1.5754   10.624   0.6781 -2.865892 1.715171 
1 1 1   -4   32   34 o   8.2403   0.6628   75.391   10.357   63.319   16.631   83.037   13.236   7.5762   1.0976   8.9043   0.7432 -1.328137 1.325583 
1 1 1   -4   33    1 o   26.461   0.6933  710.169   36.672  678.246   51.541  742.897   52.188   25.853   0.9968   27.070   0.9640 -1.216898 1.386669 
1 1 1   -4   33    2 o   9.8784   0.7341   99.307   14.470  101.855   19.952   96.480   21.016   10.019   0.9958   9.7383   1.0790 0.2802782 1.468294 
1 1 1   -4   33    3 o   21.694   0.6664  477.615   28.857  492.100   40.003  461.899   41.668   22.048   0.9072   21.340   0.9763 0.7078304 1.332727 
1 1 1   -4   33    4 o   14.595   0.6617  215.415   19.276  209.530   26.302  222.242   28.331   14.384   0.9143   14.805   0.9568 -0.4210930 1.323363 
1 1 1   -4   33    5 o   14.406   0.6719  210.038   19.291  206.189   26.100  214.672   28.639   14.268   0.9146   14.544   0.9846 -0.2759562 1.343839 
1 1 1   -4   33    6 f   19.435   0.6590  384.087   25.472  396.796   34.605  369.060   37.629   19.803   0.8737   19.068   0.9867 0.7352829 1.317958 
1 1 1   -4   33    7 o   14.997   0.6707  227.170   20.026  219.120   26.877  237.215   30.025   14.707   0.9137   15.287   0.9820 -0.5799856 1.341373 
1 1 1   -4   33    8 o   17.572   0.9887  313.521   34.745   0.0000   0.0000  313.521   34.745  ?   ?    17.572   0.9887      ?      ? 
1 1 1   -4   33    9 o   17.949   0.9989  327.309   35.858   0.0000   0.0000  327.309   35.858  ?   ?    17.949   0.9989      ?      ? 
1 1 1   -4   33   10 o   4.9963   1.6559   25.136   19.288   0.0000   0.0000   25.136   19.288  ?   ?    4.9963   1.6559      ?      ? 
1 1 1   -4   33   11 o   23.675   0.9083  568.292   43.009  568.292   43.009   0.0000   0.0000   23.675   0.9083  ?   ?       ?      ? 
1 1 1   -4   33   12 o   14.113   0.9165  202.097   25.870  202.097   25.870   0.0000   0.0000   14.113   0.9165  ?   ?       ?      ? 
1 1 1   -4   33   13 o   33.708   1.0323  1158.10   69.596  1158.10   69.596   0.0000   0.0000   33.708   1.0323  ?   ?       ?      ? 
1 1 1   -4   33   14 o   30.906   0.7517  979.563   46.194  1023.27   62.968  928.626   67.975   31.696   0.9933   30.115   1.1286 1.581036 1.503442 
1 1 1   -4   33   15 o   9.2112   1.0415   92.632   18.001  116.824   24.865   65.987   26.095   10.664   1.1658   7.7581   1.7263 2.906210 2.083088 
1 1 1   -4   33   16 o   13.996   0.8057  203.890   22.220  237.320   30.952  168.342   31.917   15.234   1.0159   12.758   1.2509 2.476104 1.611439 
1 1 1   -4   33   17 o   31.427   0.7604  1014.93   47.647  1021.26   65.047  1007.59   69.991   31.567   1.0303   31.287   1.1185 0.2797680 1.520745 
1 1 1   -4   33   18 o   24.857   0.7286  634.076   36.107  634.880   49.199  633.138   53.156   24.899   0.9880   24.814   1.0711 0.8518600E-01 1.457153 
1 1 1   -4   33   19 o   5.1133   1.2581   25.199   16.277   36.572   23.264   14.292   22.783   5.7854   1.8099   4.4413   1.7479 1.344082 2.516103 
1 1 1   -4   33   20 o   28.077   0.7497  813.784   41.953  826.911   57.324  798.644   61.564   28.360   1.0107   27.795   1.1075 0.5651493 1.499302 
1 1 1   -4   33   21 f   20.988   0.7370  454.807   30.918  450.325   42.893  459.655   44.607   20.890   1.0266   21.086   1.0578 -0.1952343 1.474043 
1 1 1   -4   33   22 f   10.322   0.9737  113.019   20.084  107.467   28.309  118.646   28.498   10.053   1.4079   10.591   1.3454 -0.5373611 1.947415 
1 1 1   -4   33   23 f   20.774   0.7454  447.728   30.923  448.533   42.614  446.833   44.943   20.815   1.0236   20.733   1.0839 0.8218575E-01 1.490827 
1 1 1   -4   33   24 o   19.123   0.7736  383.747   29.392  418.445   40.751  346.127   42.432   20.085   1.0145   18.161   1.1682 1.923967 1.547210 
1 1 1   -4   33   25 o   8.4346   1.1861   80.871   19.297   87.510   27.869   74.757   26.744   8.7935   1.6451   8.0757   1.7091 0.7178221 2.372262 
1 1 1   -4   33   26 o   10.685   0.7104  102.431   11.066  146.014   29.914   95.522   11.911   11.675   1.2811   9.6945   0.6143 1.980766 1.420762 
1 1 1   -4   33   27 o   4.2635   0.9379   20.423   6.5245   1.3936   26.136   21.688   6.7378   3.9319   1.7266   4.5952   0.7331 -0.6633172 1.875843 
1 1 1   -4   33   28 o   11.044   0.7031  108.358   11.677  163.443   30.655   99.008   12.629   12.252   1.2511   9.8359   0.6420 2.415847 1.406172 
1 1 1   -4   33   29 o   2.2803   0.9649   1.0525   7.5939   0.0000   0.0000   1.0525   7.5939  ?   ?    2.2803   0.9649      ?      ? 
1 1 1   -4   33   30 o   5.6020   1.0111   28.944   9.2023   52.984   22.396   24.061   10.094   6.5657   1.6942   4.6384   1.1040 1.927255 2.022146 
1 1 1   -4   33   31 o   5.7123   1.1305   29.445   9.8999   60.789   27.826   24.903   10.593   6.7418   1.9518   4.6828   1.1414 2.058986 2.261036 
1 1 1   -4   33   32 o   5.3720   1.0909   32.522   9.5732   38.829   26.707   31.592   10.255   5.4024   1.9410   5.3416   0.9965 0.6079769E-01 2.181839 
1 1 1   -4   33   33 o   7.5820   0.9377   58.299   10.978   84.258   26.201   52.771   12.091   8.1331   1.6668   7.0309   0.8598 1.102142 1.875496 
1 1 1   -4   34    1 o   10.252   0.7143  106.603   14.620  101.943   19.939  112.021   21.500   10.013   0.9956   10.491   1.0246 -0.4781733 1.428687 
1 1 1   -4   34    2 o   8.9341   0.7556   80.393   13.418   70.194   17.937   93.349   20.217   8.2965   1.0810   9.5717   1.0561 -1.275249 1.511271 
1 1 1   -4   34    3 o   16.887   0.6735  291.698   22.567  323.096   31.326  257.825   32.538   17.858   0.8771   15.916   1.0222 1.942341 1.346909 
1 1 1   -4   34    4 o   37.461   0.8010  1436.00   59.927  1478.31   83.406  1390.84   86.160   38.058   1.0958   36.863   1.1686 1.194298 1.602022 
1 1 1   -4   34    5 o   11.219   0.7308  128.749   16.273  133.179   21.941  123.332   24.260   11.449   0.9582   10.990   1.1038 0.4595861 1.461626 
1 1 1   -4   34    6 o   7.5258   0.9402   60.340   13.570   66.472   18.152   52.572   20.432   8.0634   1.1256   6.9882   1.5063 1.075154 1.880362 
1 1 1   -4   34    7 o   35.122   0.7714  1259.99   54.074  1260.86   74.166  1259.01   79.008   35.159   1.0547   35.086   1.1259 0.7371521E-01 1.542773 
1 1 1   -4   34    8 o   22.522   1.0030  516.554   45.177   0.0000   0.0000  516.554   45.177  ?   ?    22.522   1.0030      ?      ? 
1 1 1   -4   34    9 o   3.3579   1.4490  -0.7588   17.741   0.0000   0.0000  -0.7588   17.741  ?   ?    3.3579   1.4490      ?      ? 
1 1 1   -4   34   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   34   11 o   14.783   0.9108  222.283   26.930  222.283   26.930   0.0000   0.0000   14.783   0.9108  ?   ?       ?      ? 
1 1 1   -4   34   12 o   28.319   0.9622  818.283   54.496  818.283   54.496   0.0000   0.0000   28.319   0.9622  ?   ?       ?      ? 
1 1 1   -4   34   13 o   17.299   0.7005  308.511   23.880  322.823   31.670  289.652   36.355   17.805   0.8894   16.793   1.0825 1.012159 1.400962 
1 1 1   -4   34   14 o   11.454   0.8576  140.199   18.954  168.476   25.690  106.422   28.078   12.826   1.0015   10.083   1.3923 2.742555 1.715129 
1 1 1   -4   34   15 o   12.634   0.7939  164.796   20.014  167.007   27.508  162.309   29.172   12.738   1.0798   12.529   1.1642 0.2093496 1.587826 
1 1 1   -4   34   16 o   4.4995   1.2030   15.899   15.226   25.367   21.743   6.7884   21.329   5.0260   1.7564   3.9730   1.6444 1.053004 2.406029 
1 1 1   -4   34   17 o   9.2095   1.0229   91.283   18.014   70.202   25.065  113.802   25.906   7.9707   1.6274   10.448   1.2397 -2.477742 2.045794 
1 1 1   -4   34   18 o   22.379   0.7291  519.263   32.434  546.450   44.306  487.871   47.609   23.059   0.9607   21.699   1.0970 1.359661 1.458219 
1 1 1   -4   34   19 o   11.196   0.8971  132.203   19.930  113.577   28.085  151.099   28.288   10.360   1.3554   12.032   1.1755 -1.671588 1.794132 
1 1 1   -4   34   20 o   30.543   0.7839  976.698   47.526  1046.69   65.082  896.727   69.566   31.811   1.0229   29.275   1.1881 2.536076 1.567838 
1 1 1   -4   34   21 o   3.1810   1.0201 -19.6070   15.175   6.1117   21.987 -42.9993   20.969   3.9393   1.6530   2.4227   1.1959 1.516659 2.040222 
1 1 1   -4   34   22 o   21.124   0.7439  466.262   31.285  486.113   42.888  443.687   45.737   21.654   0.9903   20.594   1.1104 1.060072 1.487851 
1 1 1   -4   34   23 o   3.8810   1.1174  -5.6635   15.924   27.833   23.671 -33.3548   21.522   5.1183   1.8285   2.6437   1.2850 2.474558 2.234893 
1 1 1   -4   34   24 o   8.8805   1.1411   90.115   19.517  110.258   27.526   69.751   27.676   10.090   1.3640   7.6706   1.8297 2.419854 2.282145 
1 1 1   -4   34   25 o   4.4324   1.2438   16.834   16.626   10.348   24.786   22.139   22.417   4.1948   1.7574   4.6700   1.7606 -0.4751835 2.487622 
1 1 1   -4   34   26 o   5.3232   1.2787   30.198   17.587   52.649   25.881   10.935   23.972   6.5027   1.8822   4.1436   1.7315 2.359136 2.557485 
1 1 1   -4   34   27 o   8.9062   1.1411   92.390   19.794  105.940   28.534   79.822   27.482   9.6863   1.4729   8.1261   1.7432 1.560184 2.282181 
1 1 1   -4   34   28 o   8.8400   0.7069   69.365   10.252  110.423   24.186   60.372   11.319   10.045   1.2038   7.6347   0.7413 2.410722 1.413759 
1 1 1   -4   34   29 o   3.5018   0.9732   3.9918   6.7359   27.281   20.606   1.2055   7.1274   4.7874   1.7065   2.2162   0.9361 2.571218 1.946401 
1 1 1   -4   34   30 f   8.8842   0.7458   77.010   10.902  102.982   24.718   70.737   12.148   9.5335   1.2964   8.2350   0.7376 1.298497 1.491508 
1 1 1   -4   34   31 o   7.9025   0.9793   62.973   11.114   92.278   29.034   57.942   12.030   8.4088   1.7818   7.3961   0.8132 1.012691 1.958595 
1 1 1   -4   35    1 o   24.314   0.6888  602.659   33.487  587.086   46.820  618.969   47.915   23.992   0.9757   24.636   0.9724 -0.6444702 1.377580 
1 1 1   -4   35    2 o   21.616   0.6785  475.484   29.121  402.139   40.185  556.597   42.260   19.840   1.0127   23.392   0.9033 -3.551905 1.357019 
1 1 1   -4   35    3 o   17.512   0.6707  312.265   23.472  305.478   32.442  319.719   34.001   17.317   0.9367   17.708   0.9600 -0.3908596 1.341311 
1 1 1   -4   35    4 o   9.5564   0.8213   96.657   15.216  114.767   20.648   75.129   22.511   10.605   0.9735   8.5081   1.3229 2.096656 1.642527 
1 1 1   -4   35    5 f   15.836   0.6714  253.720   21.172  225.272   28.604  288.190   31.486   14.858   0.9626   16.814   0.9363 -1.956344 1.342843 
1 1 1   -4   35    6 o   6.8872   0.9907   50.326   13.128   42.507   17.474   60.458   19.890   6.2616   1.4271   7.5129   1.3744 -1.251232 1.981300 
1 1 1   -4   35    7 o   5.5444   1.0881   33.389   12.404   33.367   16.340   33.418   19.055   5.5414   1.4556   5.5475   1.6177 -0.6085396E-02 2.176193 
1 1 1   -4   35    8 o   4.4431   1.6199   17.950   18.694   0.0000   0.0000   17.950   18.694  ?   ?    4.4431   1.6199      ?      ? 
1 1 1   -4   35    9 o   6.8623   1.6034   51.825   21.609   0.0000   0.0000   51.825   21.609  ?   ?    6.8623   1.6034      ?      ? 
1 1 1   -4   35   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   35   11 f   3.8693   1.4692   11.968   15.680   11.968   15.680   0.0000   0.0000   3.8693   1.4692  ?   ?       ?      ? 
1 1 1   -4   35   12 o   7.7563   1.2118   62.476   18.798   62.476   18.798   0.0000   0.0000   7.7563   1.2118  ?   ?       ?      ? 
1 1 1   -4   35   13 o   15.326   0.7015  240.463   21.227  236.460   27.782  246.078   32.901   15.204   0.9136   15.449   1.0648 -0.2443228 1.403069 
1 1 1   -4   35   14 o   8.2223   0.9441   70.043   15.348   64.275   19.968   78.371   23.993   7.8331   1.2746   8.6115   1.3931 -0.7784286 1.888174 
1 1 1   -4   35   15 o   4.7239   1.2200   21.213   15.091   24.956   21.044   17.250   21.654   4.9422   1.7279   4.5056   1.7228 0.4366102 2.439987 
1 1 1   -4   35   16 o   12.762   0.8051  169.513   20.535  167.059   28.469  172.174   29.650   12.672   1.1233   12.851   1.1536 -0.1789179 1.610113 
1 1 1   -4   35   17 o   14.007   0.7723  204.199   21.514  206.600   29.050  201.283   32.015   14.129   1.0280   13.886   1.1528 0.2431469 1.544596 
1 1 1   -4   35   18 o   12.453   0.8537  165.715   20.837  191.810   28.578  136.098   30.446   13.591   1.0514   11.315   1.3454 2.275445 1.707467 
1 1 1   -4   35   19 o   6.4731   1.1932   47.657   16.754   24.592   23.556   71.270   23.834   4.9565   1.8167   7.9897   1.5474 -3.033245 2.386391 
1 1 1   -4   35   20 o   10.605   0.9164  119.317   19.373  107.215   26.450  133.326   28.457   10.015   1.3205   11.195   1.2710 -1.179765 1.832803 
1 1 1   -4   35   21 o   11.097   0.9105  132.062   20.083  115.097   28.174  149.585   28.633   10.327   1.3642   11.868   1.2063 -1.541340 1.821031 
1 1 1   -4   35   22 o   7.6128   1.1706   68.280   18.020   94.453   25.352   41.557   25.617   9.3192   1.3602   5.9064   1.9054 3.412735 2.341119 
1 1 1   -4   35   23 o   8.8327   1.1005   89.622   18.871   99.170   26.336   79.547   27.054   9.4741   1.3899   8.1912   1.7068 1.282899 2.201087 
1 1 1   -4   35   24 o   10.981   0.7968  126.908   15.959  123.368   18.952  135.535   29.588   10.872   0.8716   11.089   1.3341 -0.2164688 1.593608 
1 1 1   -4   35   25 o   4.9999   1.2797   27.130   16.886   39.884   24.832   16.157   23.032   5.6803   1.8787   4.3195   1.7382 1.360859 2.559450 
1 1 1   -4   35   26 o   7.8416   1.1185   66.564   17.541   66.564   17.541   0.0000   0.0000   7.8416   1.1185  ?   ?       ?      ? 
1 1 1   -4   35   27 o   12.362   0.8640  161.246   21.362  161.246   21.362   0.0000   0.0000   12.362   0.8640  ?   ?       ?      ? 
1 1 1   -4   35   28 o   12.477   1.1720  172.548   29.246  172.548   29.246   0.0000   0.0000   12.477   1.1720  ?   ?       ?      ? 
1 1 1   -4   35   29 o   2.9471   0.9079   1.2900   6.0161   13.464   19.887   0.0637   6.3118   3.8931   1.5971   2.0011   0.8639 1.892009 1.815773 
1 1 1   -4   36    1 o   11.849   0.7022  143.271   16.592  129.084   22.670  159.635   24.348   11.215   1.0107   12.483   0.9752 -1.267776 1.404474 
1 1 1   -4   36    2 o   10.962   0.7185  122.522   15.697  112.922   21.170  134.244   23.393   10.490   1.0091   11.433   1.0230 -0.9435129 1.436960 
1 1 1   -4   36    3 o   3.5200   0.9087   4.6340   10.271   22.145   13.850 -16.7669   15.312   4.5675   1.3910   2.4725   1.1697 2.094994 1.817449 
1 1 1   -4   36    4 o   13.534   0.7019  187.651   18.942  184.899   25.736  190.904   27.981   13.438   0.9576   13.631   1.0264 -0.1927729 1.403723 
1 1 1   -4   36    5 o   9.6884   0.7918   96.696   15.263   94.339   20.462   99.653   22.915   9.5694   1.0691   9.8074   1.1683 -0.2379932 1.583618 
1 1 1   -4   36    6 f   15.949   0.6910  263.174   21.794  281.042   29.410  241.410   32.459   16.590   0.8864   15.308   1.0602 1.282266 1.381943 
1 1 1   -4   36    7 o   18.868   0.6856  367.946   25.574  387.260   34.280  343.706   38.403   19.472   0.8802   18.263   1.0514 1.208939 1.371217 
1 1 1   -4   36    8 o   9.6869   1.2246   97.850   23.725   0.0000   0.0000   97.850   23.725  ?   ?    9.6869   1.2246      ?      ? 
1 1 1   -4   36    9 o   4.4683   1.6274   18.749   18.859   0.0000   0.0000   18.749   18.859  ?   ?    4.4683   1.6274      ?      ? 
1 1 1   -4   36   10 o   11.357   0.9804  132.777   22.267  132.777   22.267   0.0000   0.0000   11.357   0.9804  ?   ?       ?      ? 
1 1 1   -4   36   11 o   4.7837   1.4957   24.618   15.890   24.618   15.890   0.0000   0.0000   4.7837   1.4957  ?   ?       ?      ? 
1 1 1   -4   36   12 o   2.5663   1.1840  -9.9211   14.158  -9.9211   14.158   0.0000   0.0000   2.5663   1.1840  ?   ?       ?      ? 
1 1 1   -4   36   13 f   19.145   0.6884  376.400   26.128  366.222   34.541  390.013   39.947   18.878   0.9149   19.412   1.0289 -0.5345039 1.376811 
1 1 1   -4   36   14 o   10.538   0.8643  123.352   17.022  145.337   22.020   90.706   26.833   11.882   0.9266   9.1939   1.4593 2.687867 1.728622 
1 1 1   -4   36   15 o   11.839   0.7779  144.395   18.218  134.284   23.766  158.802   28.370   11.367   1.0454   12.311   1.1522 -0.9443674 1.555787 
1 1 1   -4   36   16 o   10.707   0.8922  123.877   18.644  146.357   25.639   98.650   27.160   11.838   1.0829   9.5748   1.4183 2.263409 1.784434 
1 1 1   -4   36   17 o   11.453   0.8620  140.205   19.539  152.771   26.708  125.737   28.659   12.067   1.1066   10.840   1.3219 1.227489 1.724011 
1 1 1   -4   36   18 o   5.0080   1.2350   27.142   15.192   27.299   21.836   26.995   21.149   5.0251   1.7600   4.9909   1.7329 0.3415632E-01 2.469925 
1 1 1   -4   36   19 f   5.7067   1.1713   36.999   15.627   15.551   22.351   57.508   21.856   4.3465   1.7246   7.0670   1.5854 -2.720535 2.342588 
1 1 1   -4   36   20 o   3.8160   1.1240   5.4815   14.803   17.576   21.081  -6.2827   20.792   4.3581   1.6910   3.2738   1.4813 1.084387 2.248005 
1 1 1   -4   36   21 f   5.9658   1.2807   43.628   16.672   46.744   23.117   40.250   24.067   6.1890   1.7752   5.7427   1.8463 0.4463687 2.561307 
1 1 1   -4   36   22 o   8.2224   1.1395   79.555   18.063   79.570   25.236   79.540   25.865   8.2401   1.5889   8.2048   1.6337 0.3530598E-01 2.278919 
1 1 1   -4   36   23 o   13.337   0.7383  191.414   17.905  193.858   21.442  185.783   32.547   13.664   0.7846   13.011   1.2508 0.6529245 1.476503 
1 1 1   -4   36   24 o   13.938   0.7889  202.575   21.990  202.575   21.990   0.0000   0.0000   13.938   0.7889  ?   ?       ?      ? 
1 1 1   -4   36   25 o   13.410   0.7986  188.464   21.420  188.464   21.420   0.0000   0.0000   13.410   0.7986  ?   ?       ?      ? 
1 1 1   -4   36   26 o   11.981   0.8550  151.967   20.487  151.967   20.487   0.0000   0.0000   11.981   0.8550  ?   ?       ?      ? 
1 1 1   -4   36   27 o   11.213   1.2251  142.617   27.475  142.617   27.475   0.0000   0.0000   11.213   1.2251  ?   ?       ?      ? 
1 1 1   -4   37    1 o   15.595   0.7105  250.800   22.100  276.634   31.772  226.586   30.760   16.389   0.9693   14.800   1.0391 1.588511 1.421050 
1 1 1   -4   37    2 f   13.414   0.6927  184.099   18.456  156.372   25.073  216.887   27.265   12.303   1.0190   14.524   0.9386 -2.221642 1.385391 
1 1 1   -4   37    3 o   27.484   0.7221  778.433   39.622  717.737   54.604  845.929   57.582   26.342   1.0365   28.625   1.0058 -2.283533 1.444244 
1 1 1   -4   37    4 o   9.8265   0.8040  102.787   15.402  121.507   21.094   81.410   22.541   10.860   0.9712   8.7935   1.2817 2.066084 1.608087 
1 1 1   -4   37    5 o   13.443   0.7227  189.206   19.156  209.504   26.048  165.298   28.269   14.283   0.9118   12.603   1.1216 1.680593 1.445464 
1 1 1   -4   37    6 o   17.522   0.6771  313.008   23.604  276.791   31.669  358.269   35.403   16.388   0.9662   18.655   0.9489 -2.266546 1.354255 
1 1 1   -4   37    7 o   12.063   1.1081  151.463   26.735   0.0000   0.0000  151.463   26.735  ?   ?    12.063   1.1081      ?      ? 
1 1 1   -4   37    8 o   11.110   1.1703  129.187   26.005   0.0000   0.0000  129.187   26.005  ?   ?    11.110   1.1703      ?      ? 
1 1 1   -4   37    9 o   10.973   1.1788  126.255   25.871   0.0000   0.0000  126.255   25.871  ?   ?    10.973   1.1788      ?      ? 
1 1 1   -4   37   10 o   2.7257   1.2171  -4.2608   13.530  -4.2608   13.530   0.0000   0.0000   2.7257   1.2171  ?   ?       ?      ? 
1 1 1   -4   37   11 o   2.8395   1.2645  -3.9643   14.495  -3.9643   14.495   0.0000   0.0000   2.8395   1.2645  ?   ?       ?      ? 
1 1 1   -4   37   12 o   11.616   0.7713  142.312   17.456  147.082   22.560  135.196   27.555   11.923   0.9460   11.308   1.2184 0.6156197 1.542571 
1 1 1   -4   37   13 o   8.7660   0.8771   81.532   15.092   81.195   19.575   82.026   23.697   8.7936   1.1130   8.7383   1.3559 0.5527496E-01 1.754248 
1 1 1   -4   37   14 o   4.3698   1.1309   18.362   12.696   16.392   16.373   21.334   20.107   4.1335   1.5146   4.6061   1.6799 -0.4725623 2.261898 
1 1 1   -4   37   15 o   6.9459   1.0658   52.850   14.163   44.221   18.093   66.500   22.758   6.2409   1.4732   7.6510   1.5405 -1.410127 2.131598 
1 1 1   -4   37   16 o   6.4877   1.1123   48.722   14.096   48.518   18.232   49.026   22.225   6.5373   1.4339   6.4381   1.7007 0.9914827E-01 2.224503 
1 1 1   -4   37   17 o   12.450   0.8206  167.428   20.247  178.136   27.526  154.804   29.887   12.955   1.0623   11.944   1.2511 1.011030 1.641291 
1 1 1   -4   37   18 o   4.7611   1.2232   24.635   15.194   29.760   21.405   19.431   21.570   5.0688   1.7443   4.4534   1.7153 0.6154652 2.446414 
1 1 1   -4   37   19 o   4.7370   1.2085   23.124   15.392   10.429   21.516   36.432   22.029   3.9799   1.6498   5.4942   1.7664 -1.514329 2.416993 
1 1 1   -4   37   20 o   3.1100   0.9760  -2.5808   11.335  -5.8797   13.778   4.3283   19.940   2.6290   1.1959   3.5911   1.5428 -0.9621627 1.952065 
1 1 1   -4   37   21 o   9.0649   0.9280   86.886   16.825   86.886   16.825   0.0000   0.0000   9.0649   0.9280  ?   ?       ?      ? 
1 1 1   -4   37   22 o   13.282   0.7960  184.589   21.144  184.589   21.144   0.0000   0.0000   13.282   0.7960  ?   ?       ?      ? 
1 1 1   -4   37   23 o   2.5603   1.1779  -7.0700   13.872  -7.0700   13.872   0.0000   0.0000   2.5603   1.1779  ?   ?       ?      ? 
1 1 1   -4   37   24 o   6.8250   1.2450   53.660   16.368   53.660   16.368   0.0000   0.0000   6.8250   1.2450  ?   ?       ?      ? 
1 1 1   -4   37   25 o   4.2479   1.4796   21.437   15.423   21.437   15.423   0.0000   0.0000   4.2479   1.4796  ?   ?       ?      ? 
1 1 1   -4   38    1 o   10.746   0.6851  124.187   13.766  135.055   17.209  104.875   22.941   11.499   0.7482   9.9935   1.1478 1.506019 1.370135 
1 1 1   -4   38    2 o   6.8607   0.8509   50.397   10.716   50.384   13.144   50.424   18.505   6.9811   0.9414   6.7403   1.4176 0.2407393 1.701755 
1 1 1   -4   38    3 o   5.1937   0.9868   31.262   10.692   37.517   13.575   21.039   17.355   5.8722   1.1964   4.5152   1.5697 1.356972 1.973678 
1 1 1   -4   38    4 o   4.8147   0.9202   27.061   10.634   41.369   13.419   2.9099   17.434   6.1986   1.1238   3.4309   1.4574 2.767709 1.840376 
1 1 1   -4   38    5 o   6.7624   0.9055   47.991   11.539   40.858   14.549   60.083   18.943   6.1172   1.2318   7.4075   1.3274 -1.290304 1.810910 
1 1 1   -4   38    6 o   8.4203   0.7759   71.279   12.679   62.486   15.783   87.279   21.291   7.7450   1.0189   9.0955   1.1704 -1.350488 1.551777 
1 1 1   -4   38    7 o   4.1594   1.0686   13.052   12.930  -4.4239   18.639   29.260   17.950   3.2049   1.4300   5.1139   1.5882 -1.908994 2.137154 
1 1 1   -4   38    8 o   6.6944   1.5819   51.204   20.844   0.0000   0.0000   51.204   20.844  ?   ?    6.6944   1.5819      ?      ? 
1 1 1   -4   38    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   38   10 o   12.981   0.9351  175.197   24.277  175.197   24.277   0.0000   0.0000   12.981   0.9351  ?   ?       ?      ? 
1 1 1   -4   38   11 o   9.3381   1.0484   91.814   19.581   91.814   19.581   0.0000   0.0000   9.3381   1.0484  ?   ?       ?      ? 
1 1 1   -4   38   12 o   17.414   0.6889  313.480   23.765  285.578   31.107  352.601   36.833   16.524   0.9413   18.304   1.0062 -1.779703 1.377801 
1 1 1   -4   38   13 o   7.6686   0.9745   75.807   12.304   87.652   14.523   45.677   23.162   9.2059   0.7888   6.1313   1.7823 3.074570 1.949078 
1 1 1   -4   38   14 o   4.2931   1.0310   12.371   10.051   3.8096   11.585   38.433   20.212   2.9166   1.2099   5.6697   1.6698 -2.753154 2.062075 
1 1 1   -4   38   15 o   3.8352   0.9661   1.6383   9.8310 -10.3084   11.423   35.766   19.306   2.1888   1.0276   5.4816   1.6363 -3.292779 1.932216 
1 1 1   -4   38   16 o   12.755   0.6914  173.141   15.803  174.780   18.711  169.065   29.512   13.020   0.7186   12.490   1.1815 0.5305481 1.382807 
1 1 1   -4   38   17 o   11.573   0.7506  138.707   17.373  138.707   17.373   0.0000   0.0000   11.573   0.7506  ?   ?       ?      ? 
1 1 1   -4   38   18 o   17.097   0.7090  302.296   24.245  302.296   24.245   0.0000   0.0000   17.097   0.7090  ?   ?       ?      ? 
1 1 1   -4   38   19 o   15.820   0.7317  260.120   23.150  260.120   23.150   0.0000   0.0000   15.820   0.7317  ?   ?       ?      ? 
1 1 1   -4   38   20 o   9.9462   0.8834  104.866   17.572  104.866   17.572   0.0000   0.0000   9.9462   0.8834  ?   ?       ?      ? 
1 1 1   -4   38   21 f   9.6386   0.9182   99.317   17.700   99.317   17.700   0.0000   0.0000   9.6386   0.9182  ?   ?       ?      ? 
1 1 1   -4   38   22 o   2.9392   1.2788   1.6980   14.046   1.6980   14.046   0.0000   0.0000   2.9392   1.2788  ?   ?       ?      ? 
1 1 1   -4   39    1 o   6.5099   1.0293   44.672   13.401   44.672   13.401   0.0000   0.0000   6.5099   1.0293  ?   ?       ?      ? 
1 1 1   -4   39    2 o   7.1319   0.9204   53.077   13.128   53.077   13.128   0.0000   0.0000   7.1319   0.9204  ?   ?       ?      ? 
1 1 1   -4   39    3 o   8.7474   0.8732   79.549   15.276   79.549   15.276   0.0000   0.0000   8.7474   0.8732  ?   ?       ?      ? 
1 1 1   -4   39    4 f   8.9343   0.8791   83.085   15.707   83.085   15.707   0.0000   0.0000   8.9343   0.8791  ?   ?       ?      ? 
1 1 1   -4   39    5 o   15.366   1.0062  249.027   30.923  249.027   30.923   0.0000   0.0000   15.366   1.0062  ?   ?       ?      ? 
1 1 1   -4   39    6 o   9.7746   0.8733   99.560   17.071   99.560   17.071   0.0000   0.0000   9.7746   0.8733  ?   ?       ?      ? 
1 1 1   -4   39    7 o   13.910   1.0767  206.108   29.956  206.108   29.956   0.0000   0.0000   13.910   1.0767  ?   ?       ?      ? 
1 1 1   -4   39    8 f   9.0485   1.3451   90.312   24.342   90.312   24.342   0.0000   0.0000   9.0485   1.3451  ?   ?       ?      ? 
1 1 1   -4   39    9 o   8.5691   1.3925   81.625   23.864   81.625   23.864   0.0000   0.0000   8.5691   1.3925  ?   ?       ?      ? 
1 1 1   -4   39   10 o   10.585   1.2063  121.577   25.538  121.577   25.538   0.0000   0.0000   10.585   1.2063  ?   ?       ?      ? 
1 1 1   -4   39   11 o   7.3614   1.5328   63.345   21.834   63.345   21.834   0.0000   0.0000   7.3614   1.5328  ?   ?       ?      ? 
1 1 1   -4   39   12 o   8.4919   1.3661   80.402   23.201   80.402   23.201   0.0000   0.0000   8.4919   1.3661  ?   ?       ?      ? 
1 1 1   -4   39   13 o   11.954   0.8058  148.873   19.264  148.873   19.264   0.0000   0.0000   11.954   0.8058  ?   ?       ?      ? 
1 1 1   -4   39   14 o   7.7929   1.2678   67.387   19.760   67.387   19.760   0.0000   0.0000   7.7929   1.2678  ?   ?       ?      ? 
1 1 1   -4   39   15 o   4.0374   1.5589   16.144   17.849   16.144   17.849   0.0000   0.0000   4.0374   1.5589  ?   ?       ?      ? 
1 1 1   -4   39   16 o   5.1313   1.5406   32.064   17.078   32.064   17.078   0.0000   0.0000   5.1313   1.5406  ?   ?       ?      ? 
1 1 1   -4   39   17 o   11.888   0.7361  147.341   17.502  147.341   17.502   0.0000   0.0000   11.888   0.7361  ?   ?       ?      ? 
1 1 1   -4   39   18 o   7.4240   0.9700   59.479   14.402   59.479   14.402   0.0000   0.0000   7.4240   0.9700  ?   ?       ?      ? 
1 1 1   -4   39   19 o   9.2975   0.9144   92.964   17.004   92.964   17.004   0.0000   0.0000   9.2975   0.9144  ?   ?       ?      ? 
1 1 1   -4   40    1 o   7.4564   0.8828   58.262   13.165   58.262   13.165   0.0000   0.0000   7.4564   0.8828  ?   ?       ?      ? 
1 1 1   -4   40    2 o   5.0247   1.2650   28.724   12.704   28.724   12.704   0.0000   0.0000   5.0247   1.2650  ?   ?       ?      ? 
1 1 1   -4   40    3 o   8.2315   0.8548   70.831   14.073   70.831   14.073   0.0000   0.0000   8.2315   0.8548  ?   ?       ?      ? 
1 1 1   -4   40    4 o   3.0864   1.2563   5.8120   12.184   5.8120   12.184   0.0000   0.0000   3.0864   1.2563  ?   ?       ?      ? 
1 1 1   -4   40    5 o   8.7265   0.8893   79.980   15.521   79.980   15.521   0.0000   0.0000   8.7265   0.8893  ?   ?       ?      ? 
1 1 1   -4   40    6 o   12.009   0.7758  149.850   18.634  149.850   18.634   0.0000   0.0000   12.009   0.7758  ?   ?       ?      ? 
1 1 1   -4   40    7 o   9.8292   1.2368  106.444   24.314  106.444   24.314   0.0000   0.0000   9.8292   1.2368  ?   ?       ?      ? 
1 1 1   -4   40    8 o   16.171   1.0544  281.525   34.103  281.525   34.103   0.0000   0.0000   16.171   1.0544  ?   ?       ?      ? 
1 1 1   -4   40    9 o   9.5563   1.3062  102.436   24.965  102.436   24.965   0.0000   0.0000   9.5563   1.3062  ?   ?       ?      ? 
1 1 1   -4   40   10 o   5.7847   1.7181   42.243   21.324   42.243   21.324   0.0000   0.0000   5.7847   1.7181  ?   ?       ?      ? 
1 1 1   -4   40   11 o   9.5785   1.2662  102.894   24.258  102.894   24.258   0.0000   0.0000   9.5785   1.2662  ?   ?       ?      ? 
1 1 1   -4   40   12 o   7.9473   1.0124   68.177   16.092   68.177   16.092   0.0000   0.0000   7.9473   1.0124  ?   ?       ?      ? 
1 1 1   -4   40   13 o   11.136   0.8377  131.021   18.658  131.021   18.658   0.0000   0.0000   11.136   0.8377  ?   ?       ?      ? 
1 1 1   -4   40   14 o   4.9356   1.6014   30.443   18.076   30.443   18.076   0.0000   0.0000   4.9356   1.6014  ?   ?       ?      ? 
1 1 1   -4   40   15 o   2.4076   1.1584 -18.9678   16.408 -18.9678   16.408   0.0000   0.0000   2.4076   1.1584  ?   ?       ?      ? 
1 1 1   -4   40   16 o   7.6100   1.3752   69.061   20.161   69.061   20.161   0.0000   0.0000   7.6100   1.3752  ?   ?       ?      ? 
1 1 1   -4   41    1 o   2.3906   1.0472  -0.6570   9.5629  -0.6570   9.5629   0.0000   0.0000   2.3906   1.0472  ?   ?       ?      ? 
1 1 1   -4   41    2 o   6.1361   1.1225   42.268   13.268   42.268   13.268   0.0000   0.0000   6.1361   1.1225  ?   ?       ?      ? 
1 1 1   -4   41    3 o   12.170   0.7343  154.355   17.873  154.355   17.873   0.0000   0.0000   12.170   0.7343  ?   ?       ?      ? 
1 1 1   -4   41    4 o   2.9168   1.2233   3.9383   12.032   3.9383   12.032   0.0000   0.0000   2.9168   1.2233  ?   ?       ?      ? 
1 1 1   -4   41    5 o   15.312   0.7248  244.300   22.195  244.300   22.195   0.0000   0.0000   15.312   0.7248  ?   ?       ?      ? 
1 1 1   -4   41    6 o   13.957   0.7364  203.404   20.556  203.404   20.556   0.0000   0.0000   13.957   0.7364  ?   ?       ?      ? 
1 1 1   -4   41    7 o   4.5733   1.6399   25.145   19.056   25.145   19.056   0.0000   0.0000   4.5733   1.6399  ?   ?       ?      ? 
1 1 1   -4   41    8 o   5.9490   1.6553   45.414   20.415   45.414   20.415   0.0000   0.0000   5.9490   1.6553  ?   ?       ?      ? 
1 1 1   -4   41    9 o   6.9187   1.6382   60.906   22.318   60.906   22.318   0.0000   0.0000   6.9187   1.6382  ?   ?       ?      ? 
1 1 1   -4   41   10 o   7.3217   1.5754   67.104   22.386   67.104   22.386   0.0000   0.0000   7.3217   1.5754  ?   ?       ?      ? 
1 1 1   -4   41   11 o   5.6246   1.6848   41.532   20.441   41.532   20.441   0.0000   0.0000   5.6246   1.6848  ?   ?       ?      ? 
1 1 1   -3    0    1 o   10.714   0.5662  117.073   11.925  105.823   16.880  128.282   16.849   10.180   0.8423   11.247   0.7569 -0.000000 0.000000 
1 1 1   -3    0    2 o   2.2402   0.6888   7.0554   3.3474   9.3368   4.8437   4.9699   4.6312   2.6320   0.9860   1.8483   0.9621 -0.000000 0.000000 
1 1 1   -3    0    3 o   71.373   1.1777  5119.98  167.906  5139.15  237.682  5100.88  237.229   71.507   1.6640   71.239   1.6671 -0.000000 0.000000 
1 1 1   -3    0    4 o   48.773   0.8624  2387.71   83.999  2362.09  118.946  2413.20  118.640   48.511   1.2278   49.036   1.2114 -0.000000 0.000000 
1 1 1   -3    0    5 o   1.9240   0.6553   5.1547   3.1182   2.9413   4.3184   7.5661   4.5074   1.5330   0.8813   2.3150   0.9700 -0.000000 0.000000 
1 1 1   -3    0    6 o   37.159   0.7161  1385.00   53.132  1387.97   75.101  1382.02   75.179   37.199   1.0111   37.119   1.0144 -0.000000 0.000000 
1 1 1   -3    0    7 o   64.840   1.0825  4218.13  140.187  4288.63  197.876  4147.09  198.635   65.387   1.5150   64.293   1.5468 -0.000000 0.000000 
1 1 1   -3    0    8 o   48.281   0.8667  2338.81   83.522  2413.43  117.668  2263.04  118.573   49.062   1.2008   47.501   1.2501 -0.000000 0.000000 
1 1 1   -3    0    9 o   33.085   0.6891  1099.21   45.453  1149.02   63.915  1048.24   64.650   33.849   0.9458   32.320   1.0023 -0.000000 0.000000 
1 1 1   -3    0   10 o  119.330   1.8769 14326.21  447.385 14085.61  632.253 14567.48  633.144  118.319   2.6749  120.340   2.6335 -0.000000 0.000000 
1 1 1   -3    0   11 o   36.480   0.7339  1335.42   53.443  1349.29   75.207  1321.28   75.959   36.673   1.0272   36.287   1.0486 -0.000000 0.000000 
1 1 1   -3    0   12 o   14.454   0.5585  210.781   16.028  204.154   22.313  217.846   23.038   14.217   0.7903   14.691   0.7893 -0.000000 0.000000 
1 1 1   -3    0   13 o   2.5422   0.8249   8.2140   5.6804   15.496   7.8525   0.2207   8.2272   3.4040   1.2487   1.6804   1.0782 -0.000000 0.000000 
1 1 1   -3    0   14 o   3.5525   0.8249   15.887   6.6228   4.4135   9.1171   28.706   9.6366   2.0683   1.2376   5.0367   1.0910 -0.000000 0.000000 
1 1 1   -3    0   15 o   34.991   0.7294  1229.74   50.943  1220.22   71.460  1239.58   72.644   34.854   1.0271   35.129   1.0360 -0.000000 0.000000 
1 1 1   -3    0   16 o   17.411   0.5916  305.401   20.485  295.262   28.600  316.082   29.356   17.111   0.8403   17.710   0.8330 -0.000000 0.000000 
1 1 1   -3    0   17 o   20.195   0.6076  410.231   24.431  399.465   34.021  421.692   35.105   19.921   0.8575   20.470   0.8609 -0.000000 0.000000 
1 1 1   -3    0   18 o   11.764   0.6235  140.882   14.443  141.700   19.780  139.948   21.140   11.809   0.8475   11.719   0.9148 -0.000000 0.000000 
1 1 1   -3    0   19 o   41.580   0.8123  1735.03   67.419  1742.82   94.504  1726.96   96.209   41.677   1.1357   41.483   1.1617 -0.000000 0.000000 
1 1 1   -3    0   20 o   6.1547   0.9751   43.282   10.352   32.393   14.103   56.003   15.243   5.0837   1.5826   7.2256   1.1395 -0.000000 0.000000 
1 1 1   -3    0   21 o   17.779   0.9015  318.709   31.869   0.0000   0.0000  318.709   31.869   17.779   0.9015   17.779   0.9015 -0.000000 0.000000 
1 1 1   -3    0   22 o   49.580   1.3013  2466.24  128.841   0.0000   0.0000  2466.24  128.841   49.580   1.3013   49.580   1.3013 -0.000000 0.000000 
1 1 1   -3    0   23 o   75.053   1.7769  5655.50  266.387   0.0000   0.0000  5655.50  266.387   75.053   1.7769   75.053   1.7769 -0.000000 0.000000 
1 1 1   -3    0   24 o   9.6413   1.0536   96.322   19.699   96.322   19.699   0.0000   0.0000   9.6413   1.0536   9.6413   1.0536 -0.000000 0.000000 
1 1 1   -3    0   25 o   28.163   0.9666  796.583   54.302  796.583   54.302   0.0000   0.0000   28.163   0.9666   28.163   0.9666 -0.000000 0.000000 
1 1 1   -3    0   26 o   53.877   1.3694  2913.80  147.340  2913.80  147.340   0.0000   0.0000   53.877   1.3694   53.877   1.3694 -0.000000 0.000000 
1 1 1   -3    0   27 f   12.959   0.7634  171.498   19.447  182.704   27.897  160.905   27.123   13.385   1.0573   12.534   1.1016 -0.000000 0.000000 
1 1 1   -3    0   28 o   6.7525   1.4286   56.636   16.749   57.842   22.413   55.111   25.206   6.9562   1.8643   6.5488   2.1652 -0.000000 0.000000 
1 1 1   -3    0   29 o   35.976   0.7875  1301.84   56.455  1333.41   78.331  1267.72   81.438   36.437   1.0770   35.515   1.1493 -0.000000 0.000000 
1 1 1   -3    0   30 o   3.3242   1.2458   6.0091   15.045   31.015   19.892 -27.4151   22.998   4.6287   2.0441   2.0196   1.4248 -0.000000 0.000000 
1 1 1   -3    0   31 o   24.936   0.7226  630.375   35.648  674.716   48.857  579.893   52.130   25.898   0.9461   23.975   1.0924 -0.000000 0.000000 
1 1 1   -3    0   32 o   9.8220   1.0754  107.139   18.439  124.756   24.685   84.902   27.734   10.972   1.1541   8.6721   1.8149 -0.000000 0.000000 
1 1 1   -3    0   33 o   1.9986   0.9861 -18.8243   13.869 -22.0141   18.143 -14.3387   21.514   1.7843   1.2601   2.2130   1.5171 -0.000000 0.000000 
1 1 1   -3    0   34 f   27.485   0.7269  758.299   39.756  708.136   54.328  816.133   58.334   26.506   1.0284   28.464   1.0278 -0.000000 0.000000 
1 1 1   -3    0   35 o   4.3832   1.5172   28.295   15.600   25.575   20.490   32.045   24.063   4.1376   2.0519   4.6288   2.2353 -0.000000 0.000000 
1 1 1   -3    0   36 o   27.310   1.0000  751.852   54.453  751.852   54.453   0.0000   0.0000   27.310   1.0000   27.310   1.0000 -0.000000 0.000000 
1 1 1   -3    0   37 f   25.483   0.7201  652.476   36.634  652.476   36.634   0.0000   0.0000   25.483   0.7201   25.483   0.7201 -0.000000 0.000000 
1 1 1   -3    0   38 o   14.181   0.7925  203.614   22.315  203.614   22.315   0.0000   0.0000   14.181   0.7925   14.181   0.7925 -0.000000 0.000000 
1 1 1   -3    0   39 o   43.414   0.8702  1894.85   75.492  1894.85   75.492   0.0000   0.0000   43.414   0.8702   43.414   0.8702 -0.000000 0.000000 
1 1 1   -3    0   40 o   48.229   0.9271  2340.04   89.354  2340.04   89.354   0.0000   0.0000   48.229   0.9271   48.229   0.9271 -0.000000 0.000000 
1 1 1   -3    0   41 o   32.416   0.7676  1056.42   49.702  1056.42   49.702   0.0000   0.0000   32.416   0.7676   32.416   0.7676 -0.000000 0.000000 
1 1 1   -3    0   42 o   41.713   1.2427  1762.59  103.469  1762.59  103.469   0.0000   0.0000   41.713   1.2427   41.713   1.2427 -0.000000 0.000000 
1 1 1   -3    0   43 o   30.772   1.1205  959.895   68.751  959.895   68.751   0.0000   0.0000   30.772   1.1205   30.772   1.1205 -0.000000 0.000000 
1 1 1   -3    0   44 o   16.699   1.0565  284.816   34.960  284.816   34.960   0.0000   0.0000   16.699   1.0565   16.699   1.0565 -0.000000 0.000000 
1 1 1   -3    0   45 o   3.0972   1.8864   9.5550   21.963   9.5550   21.963   0.0000   0.0000   3.0972   1.8864   3.0972   1.8864 -0.000000 0.000000 
1 1 1   -3    0   46 o   24.775   1.0199  624.702   50.340  624.702   50.340   0.0000   0.0000   24.775   1.0199   24.775   1.0199 -0.000000 0.000000 
1 1 1   -3    0   47 o   8.9551   1.1065   85.088   19.005   85.088   19.005   0.0000   0.0000   8.9551   1.1065   8.9551   1.1065 -0.000000 0.000000 
1 1 1   -3    0   48 o   2.3825   1.5162   2.4241   15.863   2.4241   15.863   0.0000   0.0000   2.3825   1.5162   2.3825   1.5162 -0.000000 0.000000 
1 1 1   -3    0   49 o   1.7662   1.2207 -10.8031   14.613 -10.8031   14.613   0.0000   0.0000   1.7662   1.2207   1.7662   1.2207 -0.000000 0.000000 
1 1 1   -3    0   50 o   4.5694   1.8364   30.549   16.332   30.549   16.332   0.0000   0.0000   4.5694   1.8364   4.5694   1.8364 -0.000000 0.000000 
1 1 1   -3    0   51 o   1.5856   1.1205 -16.4092   14.420 -16.4092   14.420   0.0000   0.0000   1.5856   1.1205   1.5856   1.1205 -0.000000 0.000000 
1 1 1   -3    0   52 o   4.3111   1.8327   28.582   16.050   28.582   16.050   0.0000   0.0000   4.3111   1.8327   4.3111   1.8327 -0.000000 0.000000 
1 1 1   -3    0   53 o   9.7612   0.9906  101.808   18.882  101.808   18.882   0.0000   0.0000   9.7612   0.9906   9.7612   0.9906 -0.000000 0.000000 
1 1 1   -3    1    1 o   54.653   0.6890  2993.46   75.307  2976.24  106.536  3010.66  106.464   54.496   0.9775   54.811   0.9712 -0.3149605 1.377918 
1 1 1   -3    1    2 o   69.218   0.8181  4806.90  113.254  4753.25  160.163  4860.55  160.167   68.831   1.1635   69.606   1.1505 -0.7750244 1.636252 
1 1 1   -3    1    3 o   33.962   0.4861  1154.89   33.013  1170.01   46.641  1139.71   46.734   34.185   0.6822   33.739   0.6926 0.4461441 0.9721280 
1 1 1   -3    1    4 o   29.935   0.4471  896.963   26.768  887.351   37.836  906.594   37.874   29.774   0.6354   30.096   0.6292 -0.3213711 0.8942209 
1 1 1   -3    1    5 o   9.2896   0.3390   86.723   6.2616   96.936   8.8206   76.347   8.8904   9.8438   0.4480   8.7355   0.5089 1.108255 0.6779937 
1 1 1   -3    1    6 o   35.520   0.4911  1262.62   34.888  1262.18   49.325  1263.07   49.354   35.514   0.6944   35.527   0.6946 -0.1251984E-01 0.9822057 
1 1 1   -3    1    7 f   7.8911   0.3546   62.350   5.5808   68.420   7.9478   56.446   7.8383   8.2705   0.4805   7.5118   0.5217 0.7586899 0.7092804 
1 1 1   -3    1    8 o   56.888   0.6895  3239.78   78.444  3245.78  110.947  3233.78  110.927   56.941   0.9742   56.835   0.9759 0.1054611 1.378929 
1 1 1   -3    1    9 o   11.997   0.3667  144.009   8.7959  139.803   12.449  148.201   12.429   11.822   0.5265   12.172   0.5106 -0.3500271 0.7334324 
1 1 1   -3    1   10 o   76.773   0.8879  5906.65  136.320  6007.19  192.800  5806.15  192.770   77.427   1.2450   76.118   1.2663 1.309334 1.775822 
1 1 1   -3    1   11 o   28.050   0.4543  787.411   25.482  799.770   36.072  775.099   36.003   28.270   0.6380   27.830   0.6468 0.4397259 0.9085211 
1 1 1   -3    1   12 o   22.384   0.4218  501.533   18.880  507.464   26.713  495.612   26.689   22.516   0.5932   22.252   0.5997 0.2647076 0.8435096 
1 1 1   -3    1   13 o   20.888   0.4174  436.822   17.435  440.317   24.652  433.324   24.662   20.971   0.5877   20.804   0.5927 0.1673927 0.8347327 
1 1 1   -3    1   14 f   14.872   0.4013  221.460   11.938  220.294   16.873  222.628   16.892   14.833   0.5688   14.911   0.5664 -0.7843971E-01 0.8026813 
1 1 1   -3    1   15 o   36.742   0.5279  1352.62   38.789  1365.63   54.862  1339.62   54.849   36.919   0.7430   36.565   0.7500 0.3539963 1.055744 
1 1 1   -3    1   16 o   30.499   0.4838  931.751   29.503  952.858   41.739  910.677   41.706   30.844   0.6766   30.153   0.6916 0.6914749 0.9675179 
1 1 1   -3    1   17 o   36.512   0.5293  1335.25   38.654  1332.03   54.692  1338.47   54.639   36.468   0.7499   36.556   0.7473 -0.8829498E-01 1.058683 
1 1 1   -3    1   18 o   42.514   0.5790  1810.03   49.228  1826.73   69.652  1793.36   69.586   42.710   0.8154   42.318   0.8222 0.3924484 1.157953 
1 1 1   -3    1   19 o   44.787   0.5991  2008.45   53.664  2022.62   75.909  1994.29   75.875   44.945   0.8445   44.629   0.8501 0.3162537 1.198210 
1 1 1   -3    1   20 o   72.446   1.0382  5221.33  142.163  5403.82  247.016  5130.95  173.839   73.345   1.6839   71.547   1.2149 1.798637 2.076414 
1 1 1   -3    1   21 o   56.535   1.0044  3205.80  113.562  3172.49  160.629  3239.08  160.574   56.241   1.4280   56.830   1.4128 -0.5889206 2.008780 
1 1 1   -3    1   22 o   35.494   0.7590  1261.92   53.879  1272.02   76.211  1251.82   76.183   35.636   1.0693   35.352   1.0775 0.2846298 1.518024 
1 1 1   -3    1   23 o  110.643   1.7566 12297.90  388.712 12297.90  388.712   0.0000   0.0000  110.643   1.7566  ?   ?       ?      ? 
1 1 1   -3    1   24 o   14.604   0.6334  213.549   18.499  215.764   26.243  211.361   26.080   14.679   0.8939   14.528   0.8976 0.1506128 1.266758 
1 1 1   -3    1   25 o   15.416   0.6650  237.302   20.450  247.394   30.267  228.826   27.740   15.716   0.9629   15.116   0.9176 0.6001949 1.330095 
1 1 1   -3    1   26 o   58.115   0.8788  3357.26   96.904  3484.80  167.179  3292.73  118.919   58.911   1.4189   57.319   1.0373 1.592026 1.757650 
1 1 1   -3    1   27 o   35.211   0.5427  1241.45   38.216  1250.67   54.019  1232.22   54.074   35.342   0.7642   35.080   0.7707 0.2619400 1.085392 
1 1 1   -3    1   28 o   25.289   0.4954  640.263   25.056  633.716   35.145  647.031   35.731   25.158   0.6985   25.421   0.7028 -0.2627258 0.9908572 
1 1 1   -3    1   29 o   12.646   0.5727  160.656   14.433  145.318   20.446  175.887   20.375   12.042   0.8490   13.251   0.7689 -1.208712 1.145374 
1 1 1   -3    1   30 o   50.808   0.6659  2590.43   67.669  2599.51   95.782  2581.39   95.617   50.897   0.9409   50.719   0.9426 0.1779861 1.331867 
1 1 1   -3    1   31 o   4.8773   0.9560   22.971   10.935   5.2056   15.462   40.748   15.466   3.5067   1.4196   6.2479   1.2807 -2.741189 1.911960 
1 1 1   -3    1   32 o   17.656   0.5085  312.645   17.957  313.893   25.401  311.397   25.390   17.692   0.7179   17.621   0.7205 0.7068443E-01 1.017066 
1 1 1   -3    1   33 o   17.288   0.5109  299.879   17.666  300.642   24.990  299.117   24.977   17.310   0.7218   17.266   0.7233 0.4406548E-01 1.021861 
1 1 1   -3    1   34 o   12.210   0.5793  150.078   14.105  137.384   19.997  162.645   19.897   11.693   0.8551   12.728   0.7816 -1.034691 1.158504 
1 1 1   -3    1   35 o   17.736   0.6168  321.397   20.765  300.035   34.814  333.194   25.871   17.254   1.0089   18.218   0.7100 -0.9642715 1.233690 
1 1 1   -3    1   36 o   41.570   0.7298  1751.19   57.428  1716.83   98.099  1769.11   70.835   41.200   1.1905   41.940   0.8445 -0.7407112 1.459626 
1 1 1   -3    1   37 o   7.1050   1.0102   55.691   13.334   42.164   22.407   63.108   16.592   6.3058   1.7263   7.9041   1.0496 -1.598332 2.020304 
1 1 1   -3    1   38 o   57.227   0.7309  3310.98   83.650  3336.88  118.302  3285.09  118.296   57.453   1.0296   57.001   1.0377 0.4524269 1.461764 
1 1 1   -3    1   39 o   19.629   0.6282  398.644   23.248  356.935   39.014  421.607   28.948   18.782   1.0386   20.477   0.7068 -1.695196 1.256331 
1 1 1   -3    1   40 o   11.290   0.6107  128.527   13.786  129.544   19.778  127.566   19.227   11.332   0.8726   11.247   0.8547 0.8483219E-01 1.221494 
1 1 1   -3    1   41 o   9.0575   0.9666   86.649   15.405   81.439   28.037   88.902   18.437   8.7425   1.6643   9.3725   0.9836 -0.6300001 1.933210 
1 1 1   -3    1   42 o   13.563   0.8704  188.089   23.547  173.142   33.413  202.836   33.188   13.015   1.2837   14.111   1.1760 -1.096537 1.740882 
1 1 1   -3    1   43 o   11.376   0.9400  133.304   21.326  139.607   29.574  126.476   30.782   11.671   1.2670   11.081   1.3890 0.5896587 1.880043 
1 1 1   -3    1   44 o   36.782   1.1349  1382.97   83.486  1382.97   83.486   0.0000   0.0000   36.782   1.1349  ?   ?       ?      ? 
1 1 1   -3    1   45 o   8.8172   1.0414   82.193   17.979   78.765   25.364   85.655   25.489   8.5590   1.5382   9.0754   1.4043 -0.5164127 2.082846 
1 1 1   -3    1   46 o   9.3445   0.8542   88.583   15.474   83.214   19.376   98.038   25.713   8.9949   1.0770   9.6941   1.3262 -0.6992588 1.708467 
1 1 1   -3    1   47 o   5.6109   0.9046   31.231   12.330  -0.3011   17.117   65.237   17.776   3.2868   1.4208   7.9351   1.1201 -4.648318 1.809228 
1 1 1   -3    1   48 o   17.906   0.5369  326.831   19.219  314.635   27.170  339.043   27.189   17.566   0.7734   18.247   0.7450 -0.6812897 1.073864 
1 1 1   -3    1   49 o   2.9998   0.9330  -2.7861   10.925   1.6345   15.561  -7.0833   15.342   3.2078   1.3701   2.7918   1.2669 0.4159744 1.866091 
1 1 1   -3    1   50 o   4.7875   1.0547   25.494   11.290   30.466   16.194   20.791   15.749   5.1719   1.4865   4.4031   1.4966 0.7688727 2.109396 
1 1 1   -3    1   51 o   10.674   0.6420  119.751   13.577  100.556   19.017  139.704   19.389   9.7623   0.9740   11.586   0.8367 -1.824054 1.284044 
1 1 1   -3    1   52 o   9.2695   0.7148   92.716   13.027  111.297   18.454   74.257   18.393   10.267   0.8987   8.2716   1.1118 1.995818 1.429576 
1 1 1   -3    1   53 o   5.8924   0.9984   41.609   11.618   43.467   16.488   39.777   16.372   6.0387   1.3935   5.7460   1.4303 0.2927146 1.996880 
1 1 1   -3    2    1 o   22.672   0.4390  514.558   19.904  517.578   28.049  511.494   28.249   22.740   0.6167   22.605   0.6248 0.1343193 0.8779397 
1 1 1   -3    2    2 o   21.326   0.4131  455.491   17.600  428.728   24.843  482.460   24.938   20.696   0.6002   21.956   0.5679 -1.259680 0.8262855 
1 1 1   -3    2    3 o   63.839   0.7578  4086.75   96.750  4113.48  136.726  4059.95  136.924   64.049   1.0674   63.629   1.0760 0.4195251 1.515565 
1 1 1   -3    2    4 o   29.466   0.4436  868.961   26.144  873.664   36.929  864.237   37.017   29.546   0.6249   29.386   0.6298 0.1600189 0.8872790 
1 1 1   -3    2    5 o   55.029   0.6649  3032.92   73.168  2978.76  103.419  3087.19  103.533   54.536   0.9482   55.521   0.9324 -0.9851608 1.329791 
1 1 1   -3    2    6 o  133.988   1.4742 18061.24  395.041 18068.30  558.631 18054.17  558.714  134.015   2.0842  133.962   2.0853 0.5282593E-01 2.948328 
1 1 1   -3    2    7 o   49.460   0.6170  2448.53   61.027  2427.98   86.303  2469.09   86.308   49.252   0.8761   49.667   0.8689 -0.4155922 1.233915 
1 1 1   -3    2    8 o   89.742   1.0142  8072.86  182.037  8086.44  257.464  8059.27  257.414   89.818   1.4333   89.667   1.4354 0.1513443 2.028439 
1 1 1   -3    2    9 o   28.359   0.4494  804.684   25.487  796.038   36.080  813.296   36.009   28.207   0.6395   28.511   0.6315 -0.3043041 0.8987684 
1 1 1   -3    2   10 o   45.497   0.5909  2072.11   53.761  2111.32   76.053  2032.94   76.006   45.927   0.8280   45.066   0.8433 0.8613739 1.181798 
1 1 1   -3    2   11 o   72.970   0.8527  5340.32  124.416  5211.72  175.990  5468.80  175.911   72.089   1.2206   73.851   1.1910 -1.761658 1.705409 
1 1 1   -3    2   12 o   19.975   0.4094  399.378   16.356  405.289   23.164  393.500   23.098   20.122   0.5756   19.827   0.5825 0.2950344 0.8188924 
1 1 1   -3    2   13 o   70.050   0.8275  4931.16  115.929  4980.08  163.951  4882.25  163.947   70.399   1.1644   69.701   1.1761 0.6982269 1.655010 
1 1 1   -3    2   14 o   57.000   0.7043  3261.89   80.278  3195.10  113.576  3328.57  113.485   56.415   1.0066   57.586   0.9854 -1.170933 1.408618 
1 1 1   -3    2   15 o   25.743   0.4523  664.895   23.222  607.142   32.846  722.615   32.836   24.621   0.6670   26.864   0.6112 -2.242823 0.9046709 
1 1 1   -3    2   16 o   11.179   0.4198  125.546   9.3291  109.148   13.148  142.169   13.239   10.440   0.6297   11.917   0.5554 -1.476884 0.8396592 
1 1 1   -3    2   17 o   34.123   0.5113  1166.06   34.895  1167.95   49.406  1164.18   49.291   34.151   0.7234   34.096   0.7228 0.5515671E-01 1.022608 
1 1 1   -3    2   18 o   58.754   0.7228  3459.43   84.935  3427.32  120.158  3491.50  120.074   58.481   1.0273   59.027   1.0171 -0.5463371 1.445656 
1 1 1   -3    2   19 o   41.556   0.5726  1728.94   47.586  1705.94   67.298  1751.94   67.295   41.279   0.8152   41.832   0.8043 -0.5534363 1.145187 
1 1 1   -3    2   20 o   26.476   0.5853  708.791   28.917  681.794   50.588  721.894   35.243   26.092   0.9694   26.859   0.6561 -0.7670040 1.170543 
1 1 1   -3    2   21 o   50.962   0.9340  2603.99   95.189  2652.84  134.705  2555.27  134.529   51.441   1.3093   50.484   1.3324 0.9571075 1.868047 
1 1 1   -3    2   22 o   58.775   1.0352  3465.12  121.686  3429.02  172.177  3501.15  172.003   58.468   1.4724   59.082   1.4556 -0.6137466 2.070464 
1 1 1   -3    2   23 o   40.443   0.8051  1637.20   65.122  1637.20   65.122   0.0000   0.0000   40.443   0.8051  ?   ?       ?      ? 
1 1 1   -3    2   24 o   49.772   1.2836  2484.30  127.769  2484.30  127.769   0.0000   0.0000   49.772   1.2836  ?   ?       ?      ? 
1 1 1   -3    2   25 o   26.875   0.6802  725.492   36.453  676.313   52.267  772.071   50.866   25.983   1.0058   27.766   0.9160 -1.782722 1.360368 
1 1 1   -3    2   26 o   60.567   0.9360  3748.45  106.081  3487.92  182.899  3880.52  130.222   58.911   1.5523   62.223   1.0464 -3.311710 1.872078 
1 1 1   -3    2   27 o   62.103   0.7644  3867.47   94.920  3956.73  134.260  3778.27  134.214   62.822   1.0686   61.385   1.0932 1.436687 1.528722 
1 1 1   -3    2   28 f   87.697   1.0167  7732.24  178.302  7595.75  252.117  7868.81  252.197   86.919   1.4503   88.476   1.4252 -1.556664 2.033382 
1 1 1   -3    2   29 o   22.907   0.4975  525.549   22.794  525.021   32.257  526.075   32.213   22.896   0.7044   22.919   0.7028 -0.2305984E-01 0.9950356 
1 1 1   -3    2   30 f   24.998   0.5042  626.230   25.197  600.894   35.519  651.895   35.749   24.488   0.7252   25.507   0.7008 -1.019787 1.008476 
1 1 1   -3    2   31 o   21.885   0.4991  480.166   21.837  495.499   30.905  464.879   30.858   22.235   0.6950   21.536   0.7164 0.6994743 0.9981305 
1 1 1   -3    2   32 o   10.666   0.6164  114.245   13.148  115.138   18.637  113.360   18.551   10.707   0.8703   10.624   0.8731 0.8313751E-01 1.232761 
1 1 1   -3    2   33 o   16.015   0.5204  257.435   16.666  251.372   23.575  263.492   23.563   15.826   0.7448   16.205   0.7270 -0.3784218 1.040827 
1 1 1   -3    2   34 o   14.838   0.5271  220.895   15.638  215.232   21.932  226.753   22.305   14.644   0.7488   15.031   0.7420 -0.3873320 1.054168 
1 1 1   -3    2   35 o   4.7039   1.1105   18.457   12.170   32.061   20.365   10.900   15.178   5.5753   1.6843   3.8324   1.4478 1.742897 2.221040 
1 1 1   -3    2   36 o   52.487   0.7943  2800.78   72.591  2744.89  143.029  2820.17   84.248   52.002   1.3752   52.972   0.7952 -0.9699020 1.588571 
1 1 1   -3    2   37 o   9.1581   0.8127   84.068   14.467   88.469   23.657   81.438   18.285   9.3355   1.2670   8.9806   1.0180 0.3548956 1.625328 
1 1 1   -3    2   38 o   32.361   0.5376  1053.49   34.797  1055.78   49.242  1051.20   49.180   32.396   0.7600   32.326   0.7607 0.7049179E-01 1.075297 
1 1 1   -3    2   39 o   9.2747   0.6884   86.994   12.757   84.089   18.212   89.792   17.877   9.1201   0.9984   9.4293   0.9479 -0.3092260 1.376749 
1 1 1   -3    2   40 o   22.963   0.5077  530.480   23.311  547.457   33.054  513.679   32.882   23.330   0.7084   22.596   0.7276 0.7347794 1.015488 
1 1 1   -3    2   41 o   9.1101   0.9129   83.219   15.494   88.951   27.845   80.649   18.648   9.3010   1.4969   8.9193   1.0454 0.3817549 1.825766 
1 1 1   -3    2   42 o   11.681   0.9159  139.328   21.282  120.625   29.444  159.786   30.795   10.848   1.3571   12.513   1.2305 -1.664517 1.831879 
1 1 1   -3    2   43 f   11.249   1.3656  130.214   30.723   0.0000   0.0000  130.214   30.723  ?   ?    11.249   1.3656      ?      ? 
1 1 1   -3    2   44 o   8.7496   1.1319   82.751   19.015   92.046   25.448   70.999   28.614   9.4464   1.3470   8.0527   1.8195 1.393641 2.263821 
1 1 1   -3    2   45 o   9.1601   1.0394   89.441   18.263  109.255   26.064   70.331   25.597   10.284   1.2672   8.0361   1.6479 2.247976 2.078810 
1 1 1   -3    2   46 o   14.540   0.6684  212.914   18.657  205.091   23.141  227.443   31.536   14.205   0.8145   14.876   1.0600 -0.6710043 1.336784 
1 1 1   -3    2   47 o   8.5082   0.7784   75.235   13.164   66.196   18.660   84.191   18.574   7.9788   1.1694   9.0377   1.0276 -1.058879 1.556718 
1 1 1   -3    2   48 o   11.159   0.6398  127.870   14.273  123.043   20.044  132.836   20.329   10.941   0.9160   11.376   0.8935 -0.4345665 1.279596 
1 1 1   -3    2   49 o   3.1114   0.9139  -3.7312   10.668 -20.8592   14.941   14.086   15.238   2.2906   1.1029   3.9322   1.4577 -1.641543 1.827898 
1 1 1   -3    2   50 o   11.673   0.6122  141.300   14.279  139.279   20.548  143.187   19.855   11.582   0.8870   11.764   0.8439 -0.1819267 1.224330 
1 1 1   -3    2   51 o   9.1436   0.7142   88.591   13.059   89.057   18.336   88.111   18.603   9.1734   0.9994   9.1138   1.0206 0.5961323E-01 1.428428 
1 1 1   -3    2   52 o   5.4649   1.0109   35.371   11.204   38.188   15.716   32.460   15.977   5.7069   1.3899   5.2228   1.4683 0.4840693 2.021791 
1 1 1   -3    2   53 o   3.4091   0.9578   6.2724   10.597  -5.7043   14.646   19.431   15.352   2.6801   1.2245   4.1381   1.4732 -1.457999 1.915652 
1 1 1   -3    3    1 o   32.776   0.5060  1075.65   33.166  1051.97   46.876  1099.39   46.931   32.415   0.7231   33.138   0.7081 -0.7232895 1.012052 
1 1 1   -3    3    2 o   52.951   0.6639  2809.15   70.308  2803.30   99.341  2815.02   99.521   52.896   0.9390   53.006   0.9388 -0.1104698 1.327796 
1 1 1   -3    3    3 o   51.907   0.6443  2698.62   66.881  2683.70   94.415  2713.66   94.754   51.762   0.9120   52.051   0.9102 -0.2882652 1.288501 
1 1 1   -3    3    4 o   22.960   0.3992  527.447   18.333  526.291   25.824  528.622   26.030   22.935   0.5630   22.985   0.5662 -0.5067444E-01 0.7984846 
1 1 1   -3    3    5 o   70.372   0.8144  4961.76  114.619  4917.65  161.992  5005.98  162.201   70.058   1.1561   70.686   1.1473 -0.6274414 1.628799 
1 1 1   -3    3    6 o   77.381   0.8849  5999.89  136.934  5893.51  193.596  6106.40  193.710   76.693   1.2621   78.069   1.2406 -1.375511 1.769804 
1 1 1   -3    3    7 o   24.103   0.4104  581.227   19.785  574.050   27.986  588.399   27.976   23.955   0.5841   24.252   0.5768 -0.2976570 0.8208972 
1 1 1   -3    3    8 o   27.333   0.4379  747.446   23.939  752.925   33.912  742.003   33.798   27.433   0.6181   27.234   0.6205 0.1997395 0.8758141 
1 1 1   -3    3    9 o   40.218   0.5419  1618.71   43.591  1629.14   61.698  1608.31   61.596   40.348   0.7646   40.089   0.7682 0.2588882 1.083867 
1 1 1   -3    3   10 o   15.876   0.3858  252.877   12.198  225.808   17.245  279.983   17.257   15.023   0.5739   16.729   0.5158 -1.706160 0.7716296 
1 1 1   -3    3   11 o   36.822   0.5205  1357.71   38.320  1398.46   54.241  1317.09   54.146   37.374   0.7257   36.269   0.7464 1.104843 1.041033 
1 1 1   -3    3   12 o   18.367   0.4035  337.728   14.820  331.647   20.978  343.786   20.939   18.202   0.5763   18.532   0.5649 -0.3304825 0.8069781 
1 1 1   -3    3   13 o   69.185   0.8191  4810.65  113.344  4837.53  160.336  4783.81  160.248   69.379   1.1555   68.991   1.1614 0.3880310 1.638281 
1 1 1   -3    3   14 o   21.598   0.4249  467.118   18.356  469.863   25.999  464.390   25.919   21.662   0.6001   21.535   0.6018 0.1266060 0.8498734 
1 1 1   -3    3   15 o   29.005   0.4719  842.565   27.376  834.350   38.751  850.749   38.680   28.863   0.6713   29.146   0.6636 -0.2827816 0.9438901 
1 1 1   -3    3   16 o   13.794   0.4112  190.485   11.339  197.634   16.116  183.476   15.957   14.051   0.5735   13.537   0.5894 0.5130272 0.8223355 
1 1 1   -3    3   17 o   13.673   0.4174  187.133   11.415  186.262   16.180  187.996   16.107   13.642   0.5930   13.705   0.5876 -0.6346607E-01 0.8348629 
1 1 1   -3    3   18 o   53.822   0.6781  2902.60   72.968  2998.55  103.267  2806.93  103.117   54.712   0.9437   52.932   0.9740 1.780003 1.356243 
1 1 1   -3    3   19 o   18.093   0.4275  327.531   15.468  332.416   21.963  322.724   21.789   18.227   0.6025   17.959   0.6066 0.2677479 0.8550012 
1 1 1   -3    3   20 o   10.562   0.5776  114.138   11.288  105.060   19.822  118.494   13.731   10.243   0.9676   10.882   0.6309 -0.6395798 1.155124 
1 1 1   -3    3   21 o   45.552   0.7501  2078.45   64.199  2078.49  111.962  2078.43   78.361   45.540   1.2293   45.565   0.8599 -0.2526093E-01 1.500171 
1 1 1   -3    3   22 o  120.456   1.9128 14658.83  460.791 14842.54  651.899 14475.38  651.416  121.218   2.6890  119.695   2.7211 1.523125 3.825587 
1 1 1   -3    3   23 o   97.120   1.5600  9468.20  303.016  9468.20  303.016   0.0000   0.0000   97.120   1.5600  ?   ?       ?      ? 
1 1 1   -3    3   24 o   49.310   0.9099  2434.98   89.736  2434.98   89.736   0.0000   0.0000   49.310   0.9099  ?   ?       ?      ? 
1 1 1   -3    3   25 o   19.223   0.6553  368.999   25.151  399.996   36.609  341.290   34.614   19.985   0.9159   18.460   0.9375 1.525398 1.310667 
1 1 1   -3    3   26 o   29.142   0.6019  838.596   33.258  887.840   57.724  814.125   40.691   29.767   0.9696   28.517   0.7134 1.249470 1.203793 
1 1 1   -3    3   27 o   38.141   0.6985  1482.91   50.034  1383.97   85.746  1533.99   61.611   37.145   1.1542   39.138   0.7871 -1.993546 1.397044 
1 1 1   -3    3   28 o   31.603   0.5233  1000.51   33.048  952.072   46.628  1049.41   46.846   30.833   0.7561   32.373   0.7235 -1.539747 1.046545 
1 1 1   -3    3   29 o   15.106   0.5366  228.813   16.193  216.633   22.918  240.955   22.882   14.704   0.7793   15.509   0.7377 -0.8050442 1.073104 
1 1 1   -3    3   30 o   12.464   0.5703  155.745   14.214  160.425   20.202  151.156   20.004   12.650   0.7985   12.278   0.8146 0.3714886 1.140696 
1 1 1   -3    3   31 o   22.136   0.4950  491.078   21.912  496.525   31.213  485.784   30.769   22.257   0.7012   22.015   0.6988 0.2418842 0.9899698 
1 1 1   -3    3   32 f   40.503   0.5875  1647.04   47.585  1630.32   67.279  1663.77   67.313   40.297   0.8348   40.709   0.8267 -0.4127998 1.174903 
1 1 1   -3    3   33 o   23.576   0.5008  557.715   23.610  567.904   33.392  547.531   33.386   23.792   0.7018   23.360   0.7146 0.4320583 1.001555 
1 1 1   -3    3   34 o   31.345   0.6430  994.590   38.187  966.456   64.980  1009.43   47.196   30.976   1.0489   31.714   0.7441 -0.7380753 1.286029 
1 1 1   -3    3   35 o   41.030   0.6703  1682.19   48.383  1723.84   94.944  1667.59   56.232   41.301   1.1494   40.759   0.6898 0.5427208 1.340518 
1 1 1   -3    3   36 o   27.449   0.6222  762.396   32.425  743.723   54.989  772.350   40.147   27.163   1.0122   27.735   0.7238 -0.5715637 1.244349 
1 1 1   -3    3   37 o   7.1603   0.9306   56.249   11.706   45.692   21.227   60.863   14.032   6.5497   1.6276   7.7708   0.9029 -1.221050 1.861256 
1 1 1   -3    3   38 o   25.100   0.6062  630.054   29.019  650.751   49.434  619.173   35.845   25.384   0.9737   24.816   0.7222 0.5687904 1.212316 
1 1 1   -3    3   39 o   26.812   0.5166  723.121   27.702  720.102   39.128  726.156   39.226   26.756   0.7312   26.868   0.7300 -0.1124954 1.033213 
1 1 1   -3    3   40 o   28.002   0.6289  789.628   33.486  785.975   41.347  796.592   57.088   27.947   0.7397   28.057   1.0174 -0.1095963 1.257878 
1 1 1   -3    3   41 o   18.954   0.7373  364.189   27.824  364.997   41.356  363.520   37.608   18.961   1.0906   18.947   0.9925 0.1395226E-01 1.474541 
1 1 1   -3    3   42 o   10.732   0.9337  117.929   20.039  118.048   28.543  117.812   28.140   10.736   1.3293   10.728   1.3115 0.7334709E-02 1.867375 
1 1 1   -3    3   43 o   7.8099   1.1849   68.192   18.407   90.595   24.885   41.126   27.353   9.3897   1.3251   6.2301   1.9646 3.159590 2.369761 
1 1 1   -3    3   44 o   20.903   0.7436  444.628   31.011  434.681   42.228  456.272   45.689   20.660   1.0220   21.145   1.0804 -0.4844894 1.487147 
1 1 1   -3    3   45 o   18.289   0.7370  342.061   26.955  335.055   37.808  349.303   38.439   18.097   1.0446   18.480   1.0400 -0.3826103 1.474021 
1 1 1   -3    3   46 f   7.2151   1.0438   53.473   14.143   44.082   17.574   70.732   23.825   6.3674   1.4165   8.0628   1.5335 -1.695399 2.087614 
1 1 1   -3    3   47 o   7.0444   1.0328   49.848   14.201   33.274   17.904   77.957   23.317   5.4910   1.5581   8.5979   1.3560 -3.106873 2.065501 
1 1 1   -3    3   48 o   18.742   0.5261  357.805   19.719  356.021   27.953  359.572   27.822   18.694   0.7476   18.790   0.7403 -0.9637070E-01 1.052166 
1 1 1   -3    3   49 o   8.7553   0.7333   79.916   12.841   80.110   18.077   79.717   18.243   8.7682   1.0308   8.7424   1.0434 0.2584934E-01 1.466698 
1 1 1   -3    3   50 o   4.0151   0.9899   14.218   10.840   27.397   15.235   0.7061   15.426   4.9149   1.4503   3.1154   1.3478 1.799529 1.979876 
1 1 1   -3    3   51 o   3.7927   1.0015   10.918   11.124  -1.4679   15.582   23.791   15.886   3.0024   1.3253   4.5830   1.5020 -1.580586 2.003096 
1 1 1   -3    3   52 o   7.7398   0.8126   66.318   12.126   55.008   17.009   78.008   17.293   6.9533   1.2699   8.5264   1.0141 -1.573080 1.625116 
1 1 1   -3    3   53 o   9.8602   0.6807  104.727   13.341   90.778   18.560  119.638   19.189   9.1411   1.0152   10.579   0.9069 -1.438220 1.361304 
1 1 1   -3    4    1 o   20.496   0.4277  420.595   17.519  438.999   24.749  402.110   24.804   20.946   0.5908   20.046   0.6187 0.8999424 0.8554381 
1 1 1   -3    4    2 o   44.988   0.5934  2026.29   53.388  2032.08   75.452  2020.49   75.552   45.053   0.8374   44.924   0.8409 0.1288261 1.186719 
1 1 1   -3    4    3 o   56.540   0.6887  3201.40   77.878  3205.57  109.898  3197.20  110.376   56.577   0.9712   56.503   0.9767 0.7443619E-01 1.377418 
1 1 1   -3    4    4 o   35.711   0.4954  1276.11   35.383  1276.74   49.793  1275.48   50.290   35.720   0.6970   35.702   0.7043 0.1783371E-01 0.9908842 
1 1 1   -3    4    5 o   62.051   0.7328  3855.42   90.944  3869.16  128.437  3841.60  128.791   62.162   1.0331   61.940   1.0397 0.2222939 1.465652 
1 1 1   -3    4    6 o   23.210   0.4005  538.904   18.588  525.502   26.218  552.449   26.357   22.919   0.5720   23.500   0.5608 -0.5804691 0.8010108 
1 1 1   -3    4    7 f   36.985   0.5076  1368.68   37.549  1374.05   53.113  1363.32   53.090   37.057   0.7166   36.912   0.7191 0.1450844 1.015254 
1 1 1   -3    4    8 o   24.734   0.4208  612.056   20.814  607.539   29.503  616.532   29.368   24.643   0.5986   24.825   0.5915 -0.1818275 0.8415638 
1 1 1   -3    4    9 o   31.718   0.4745  1006.78   30.099  991.767   42.616  1021.73   42.517   31.482   0.6768   31.955   0.6653 -0.4723778 0.9490411 
1 1 1   -3    4   10 o   44.656   0.5847  1996.98   52.206  2047.62   73.890  1946.51   73.771   45.222   0.8170   44.090   0.8366 1.131969 1.169330 
1 1 1   -3    4   11 o   37.730   0.5292  1426.95   39.885  1350.64   56.470  1502.92   56.342   36.721   0.7689   38.739   0.7272 -2.018059 1.058317 
1 1 1   -3    4   12 o   55.071   0.6818  3042.75   75.087  3002.49  106.239  3082.93  106.138   54.706   0.9710   55.436   0.9573 -0.7304535 1.363545 
1 1 1   -3    4   13 o   47.717   0.6173  2283.67   58.908  2306.48   83.358  2260.92   83.258   47.956   0.8691   47.479   0.8768 0.4772034 1.234551 
1 1 1   -3    4   14 o   15.696   0.4056  247.383   12.683  223.130   17.983  271.387   17.890   14.928   0.6023   16.465   0.5433 -1.537288 0.8111408 
1 1 1   -3    4   15 o   38.719   0.5442  1502.25   42.141  1483.42   59.652  1521.00   59.540   38.476   0.7752   38.962   0.7641 -0.4854507 1.088451 
1 1 1   -3    4   16 o   26.509   0.4581  703.842   24.280  684.169   34.404  723.363   34.271   26.139   0.6581   26.878   0.6375 -0.7393913 0.9162450 
1 1 1   -3    4   17 o   32.895   0.5030  1083.32   33.091  1082.38   46.862  1084.27   46.734   32.881   0.7126   32.909   0.7100 -0.2887726E-01 1.005969 
1 1 1   -3    4   18 o   57.044   0.7071  3260.22   80.666  3213.33  114.155  3306.99  114.003   56.634   1.0078   57.455   0.9921 -0.8211327 1.414214 
1 1 1   -3    4   19 o   9.4836   0.6066   95.052   10.370   77.981   18.416  102.978   12.549   8.8227   1.0437   10.145   0.6185 -1.321899 1.213190 
1 1 1   -3    4   20 o   63.707   0.9576  4095.17  114.410  3995.02  198.982  4144.64  139.838   63.090   1.5770   64.323   1.0870 -1.232334 1.915296 
1 1 1   -3    4   21 o   39.799   0.6862  1572.60   51.464  1626.39   89.960  1546.44   62.746   40.292   1.1164   39.306   0.7982 0.9851761 1.372343 
1 1 1   -3    4   22 o   29.172   0.6936  851.553   40.464  851.553   40.464   0.0000   0.0000   29.172   0.6936  ?   ?       ?      ? 
1 1 1   -3    4   23 o   44.974   0.8570  2025.06   77.082  2025.06   77.082   0.0000   0.0000   44.974   0.8570  ?   ?       ?      ? 
1 1 1   -3    4   24 o   3.5565   1.2898   10.384   11.828   10.384   11.828   0.0000   0.0000   3.5565   1.2898  ?   ?       ?      ? 
1 1 1   -3    4   25 o   28.095   0.5844  765.587   31.260  869.759   54.553  714.657   38.144   29.469   0.9256   26.721   0.7138 2.748125 1.168832 
1 1 1   -3    4   26 o   42.916   0.7292  1854.99   58.962  1818.95  101.753  1873.20   72.346   42.583   1.1948   43.248   0.8364 -0.6644630 1.458434 
1 1 1   -3    4   27 o   45.596   0.7558  2090.77   65.153  2065.98  111.884  2103.48   80.144   45.371   1.2330   45.822   0.8745 -0.4512749 1.511647 
1 1 1   -3    4   28 o   10.998   0.5825  121.527   12.751  125.309   17.367  117.105   18.780   11.185   0.7763   10.811   0.8686 0.3745050 1.164948 
1 1 1   -3    4   29 o   39.306   0.5747  1548.57   45.178  1525.44   63.789  1571.85   63.994   39.011   0.8176   39.601   0.8080 -0.5900421 1.149468 
1 1 1   -3    4   30 o   18.425   0.5022  340.197   18.506  342.022   26.166  338.371   26.178   18.475   0.7082   18.376   0.7123 0.9907722E-01 1.004416 
1 1 1   -3    4   31 f   10.602   0.6274  113.090   13.240   99.578   18.608  126.946   18.844   9.9575   0.9344   11.248   0.8377 -1.290093 1.254890 
1 1 1   -3    4   32 o   27.746   0.5111  772.180   28.359  759.649   39.962  784.890   40.250   27.519   0.7261   27.973   0.7194 -0.4542408 1.022141 
1 1 1   -3    4   33 o   26.966   0.6208  740.757   31.608  700.364   53.766  762.090   39.073   26.373   1.0194   27.559   0.7089 -1.186981 1.241623 
1 1 1   -3    4   34 o   22.976   0.5593  525.313   22.843  540.571   44.168  519.742   26.689   23.180   0.9527   22.772   0.5860 0.4079666 1.118535 
1 1 1   -3    4   35 o   29.886   0.6110  921.510   31.714  852.130   61.818  946.292   36.946   29.056   1.0638   30.716   0.6014 -1.660162 1.222017 
1 1 1   -3    4   36 o   19.274   0.5953  391.839   19.806  336.725   38.176  412.136   23.167   18.273   1.0446   20.276   0.5713 -2.002459 1.190624 
1 1 1   -3    4   37 o   11.891   0.6439  138.457   13.720  151.904   26.571  133.568   16.021   12.253   1.0842   11.529   0.6948 0.7238598 1.287744 
1 1 1   -3    4   38 o   15.003   0.6420  228.279   18.249  223.197   31.095  230.950   22.539   14.854   1.0467   15.153   0.7437 -0.2988520 1.284011 
1 1 1   -3    4   39 o   26.608   0.5158  712.232   27.444  699.149   38.817  725.307   38.806   26.362   0.7362   26.854   0.7226 -0.4915886 1.031556 
1 1 1   -3    4   40 o   34.183   0.6844  1172.73   43.941  1205.98   77.136  1156.76   53.463   34.477   1.1187   33.889   0.7888 0.5885201 1.368789 
1 1 1   -3    4   41 o   11.473   0.7851  132.061   16.548  138.065   30.358  129.523   19.738   11.622   1.3061   11.325   0.8714 0.2967854 1.570128 
1 1 1   -3    4   42 o   17.401   0.6596  306.914   21.393  305.231   37.782  307.709   25.955   17.327   1.0902   17.474   0.7427 -0.1469612 1.319142 
1 1 1   -3    4   43 o   20.083   0.7592  415.284   30.134  459.089   41.188  364.827   44.205   21.269   0.9682   18.897   1.1696 2.372160 1.518391 
1 1 1   -3    4   44 o   12.708   0.8659  166.338   21.869  171.044   29.593  160.675   32.460   12.928   1.1446   12.489   1.2996 0.4392462 1.731731 
1 1 1   -3    4   45 o   11.264   0.9020  129.118   20.319  129.118   20.319   0.0000   0.0000   11.264   0.9020  ?   ?       ?      ? 
1 1 1   -3    4   46 o   14.606   0.6529  206.321   18.489  172.450   22.958  268.837   31.190   13.004   0.8827   16.207   0.9622 -3.202899 1.305786 
1 1 1   -3    4   47 o   16.283   0.6330  260.764   19.935  232.067   24.703  314.350   33.756   15.081   0.8190   17.485   0.9653 -2.403420 1.265944 
1 1 1   -3    4   48 o   4.4867   1.0691   20.358   11.463   15.333   15.597   26.258   16.902   4.0589   1.4797   4.9144   1.5436 -0.8555279 2.138263 
1 1 1   -3    4   49 o   16.457   0.5438  277.247   17.893  285.422   25.488  269.303   25.126   16.699   0.7631   16.215   0.7748 0.4841042 1.087507 
1 1 1   -3    4   50 o   8.2117   0.7752   71.594   12.690   79.276   18.219   64.355   17.686   8.6584   1.0521   7.7650   1.1388 0.8934431 1.550438 
1 1 1   -3    4   51 o   6.3374   0.9592   45.811   11.793   42.837   16.455   48.952   16.909   6.1082   1.3795   6.5666   1.3330 -0.4583554 1.918347 
1 1 1   -3    4   52 o   3.4401   0.9325   5.9075   10.252   21.663   14.698  -9.0212   14.307   4.3408   1.4458   2.5393   1.1781 1.801478 1.865015 
1 1 1   -3    4   53 o   5.6748   0.9505   38.678   11.408   22.366   16.238   54.573   16.029   4.3465   1.5179   7.0031   1.1445 -2.656516 1.901025 
1 1 1   -3    5    1 o   31.098   0.4908  967.661   30.524  964.928   43.026  970.431   43.310   31.054   0.6928   31.142   0.6954 -0.8835602E-01 0.9815562 
1 1 1   -3    5    2 o   25.164   0.4412  634.033   22.190  657.357   31.215  610.203   31.551   25.633   0.6089   24.696   0.6388 0.9370384 0.8824974 
1 1 1   -3    5    3 o   50.417   0.6292  2544.27   63.447  2540.66   89.376  2547.95   90.084   50.381   0.8870   50.453   0.8928 -0.7190704E-01 1.258486 
1 1 1   -3    5    4 o   47.681   0.6006  2275.15   57.264  2227.03   80.577  2324.26   81.397   47.171   0.8541   48.190   0.8445 -1.019157 1.201128 
1 1 1   -3    5    5 o   80.526   0.9165  6496.94  147.606  6434.12  208.478  6560.08  209.016   80.135   1.3008   80.916   1.2916 -0.7817230 1.833084 
1 1 1   -3    5    6 o   61.214   0.7257  3753.00   88.800  3602.49  125.453  3904.14  125.714   59.982   1.0457   62.446   1.0066 -2.463779 1.451476 
1 1 1   -3    5    7 f   40.953   0.5419  1678.39   44.385  1667.67   62.784  1689.10   62.756   40.822   0.7690   41.084   0.7638 -0.2616920 1.083825 
1 1 1   -3    5    8 o   53.710   0.6595  2888.58   70.839  2838.78  100.283  2938.18  100.081   53.247   0.9417   54.173   0.9237 -0.9255180 1.319088 
1 1 1   -3    5    9 o   36.604   0.5128  1341.23   37.539  1324.76   53.144  1357.63   53.033   36.380   0.7304   36.829   0.7200 -0.4490471 1.025604 
1 1 1   -3    5   10 o   9.2125   0.3820   85.166   7.0152   77.491   9.9626   92.714   9.8798   8.7994   0.5661   9.6256   0.5132 -0.8262739 0.7640955 
1 1 1   -3    5   11 o   6.7986   0.4139   46.260   5.6250   48.380   8.0227   44.210   7.8888   6.9519   0.5770   6.6453   0.5936 0.3065920 0.8278138 
1 1 1   -3    5   12 o   26.910   0.4512  725.315   24.281  717.894   34.409  732.675   34.270   26.773   0.6426   27.048   0.6335 -0.2748146 0.9023756 
1 1 1   -3    5   13 o   19.635   0.4138  386.342   16.233  367.286   23.001  405.251   22.912   19.152   0.6005   20.119   0.5694 -0.9668713 0.8275566 
1 1 1   -3    5   14 o   13.009   0.4019  169.460   10.451  175.938   14.809  163.033   14.751   13.257   0.5585   12.761   0.5779 0.4959393 0.8037145 
1 1 1   -3    5   15 o   9.7217   0.4248   94.620   8.2565   97.708   11.739   91.597   11.615   9.8788   0.5941   9.5647   0.6072 0.3141661 0.8495150 
1 1 1   -3    5   16 o   69.497   0.8239  4847.44  114.511  4851.15  162.060  4843.75  161.826   69.524   1.1655   69.471   1.1647 0.5283356E-01 1.647700 
1 1 1   -3    5   17 o   37.227   0.5352  1387.45   39.844  1383.71   56.449  1391.16   56.246   37.176   0.7592   37.277   0.7544 -0.1002426 1.070316 
1 1 1   -3    5   18 o   64.675   0.7793  4191.92  100.797  4254.12  142.663  4129.90  142.435   65.155   1.0948   64.195   1.1094 0.9600983 1.558628 
1 1 1   -3    5   19 o   26.697   0.5711  705.847   28.699  735.803   50.381  691.458   34.918   27.107   0.9293   26.286   0.6642 0.8207340 1.142255 
1 1 1   -3    5   20 o   12.594   0.5861  167.326   13.376  137.558   23.556  181.492   16.250   11.720   1.0050   13.468   0.6033 -1.748468 1.172150 
1 1 1   -3    5   21 o   41.301   0.7095  1709.14   54.946  1705.60   96.143  1710.86   66.959   41.259   1.1651   41.343   0.8098 -0.8441925E-01 1.418904 
1 1 1   -3    5   22 o   73.997   1.0589  5467.03  148.311  5412.54  181.932  5574.99  256.070   73.488   1.2378   74.507   1.7184 -1.018112 2.117838 
1 1 1   -3    5   23 o   51.029   0.9356  2607.82   95.484  2607.82   95.484   0.0000   0.0000   51.029   0.9356  ?   ?       ?      ? 
1 1 1   -3    5   24 o   52.890   0.9584  2801.76  101.375  2801.76  101.375   0.0000   0.0000   52.890   0.9584  ?   ?       ?      ? 
1 1 1   -3    5   25 o   32.044   0.7320  1029.24   46.899  1050.40   66.032  1007.70   66.622   32.377   1.0197   31.710   1.0505 0.6668987 1.464012 
1 1 1   -3    5   26 f   65.197   0.9415  4181.06  116.984  4547.08  201.978  3996.29  143.505   67.266   1.5013   63.127   1.1366 4.139286 1.883063 
1 1 1   -3    5   27 o   37.673   0.6819  1423.27   48.672  1420.38   83.417  1424.76   59.931   37.630   1.1084   37.716   0.7945 -0.8595657E-01 1.363719 
1 1 1   -3    5   28 o   45.766   0.6257  2099.46   57.251  2032.01   80.939  2166.99   80.992   45.029   0.8988   46.503   0.8708 -1.474525 1.251429 
1 1 1   -3    5   29 o   14.128   0.5272  199.762   14.875  185.062   20.664  215.572   21.430   13.589   0.7603   14.668   0.7305 -1.078648 1.054404 
1 1 1   -3    5   30 o   14.280   0.5354  204.626   15.268  200.303   22.059  208.600   21.153   14.135   0.7803   14.426   0.7331 -0.2919722 1.070707 
1 1 1   -3    5   31 o   46.152   0.6303  2139.09   58.169  2095.47   82.316  2182.60   82.213   45.680   0.9010   46.624   0.8817 -0.9441261 1.260601 
1 1 1   -3    5   32 f   28.200   0.6227  803.320   33.316  785.027   56.618  813.008   41.204   27.931   1.0135   28.468   0.7237 -0.5367260 1.245381 
1 1 1   -3    5   33 o   14.762   0.6168  226.719   15.853  203.178   30.528  235.412   18.551   14.199   1.0750   15.324   0.6053 -1.125318 1.233696 
1 1 1   -3    5   34 o   15.041   0.5781  224.007   15.730  234.992   29.695  219.723   18.546   15.279   0.9718   14.803   0.6264 0.4763412 1.156178 
1 1 1   -3    5   35 o   8.8516   0.7808   79.303   12.277   78.825   23.538   79.482   14.390   8.8124   1.3355   8.8908   0.8093 -0.7834721E-01 1.561543 
1 1 1   -3    5   36 o   25.696   0.5616  648.367   25.705  697.227   50.061  630.872   29.956   26.311   0.9513   25.082   0.5972 1.229172 1.123223 
1 1 1   -3    5   37 o   20.761   0.5631  427.486   20.799  447.645   40.318  420.176   24.279   21.060   0.9572   20.462   0.5933 0.5985813 1.126143 
1 1 1   -3    5   38 o   19.556   0.5630  377.688   19.617  401.347   38.066  369.132   22.891   19.936   0.9547   19.176   0.5969 0.7600384 1.125919 
1 1 1   -3    5   39 o   28.183   0.5200  799.087   29.309  796.512   41.311  801.698   41.590   28.138   0.7341   28.229   0.7367 -0.9085655E-01 1.039977 
1 1 1   -3    5   40 o   15.124   0.6973  232.149   19.460  229.172   34.940  233.487   23.430   15.020   1.1632   15.227   0.7693 -0.2078457 1.394570 
1 1 1   -3    5   41 o   10.674   0.8149  117.739   16.148  110.862   28.295  121.061   19.664   10.403   1.3599   10.945   0.8984 -0.5416975 1.629868 
1 1 1   -3    5   42 o   27.057   0.7405  737.898   40.069   0.0000   0.0000  737.898   40.069  ?   ?    27.057   0.7405      ?      ? 
1 1 1   -3    5   43 o   8.4799   1.1044   76.143   18.141   77.702   24.160   74.127   27.469   8.6809   1.3916   8.2788   1.7153 0.4020748 2.208809 
1 1 1   -3    5   44 o   5.6949   1.2710   33.756   17.255   48.196   23.196   15.868   25.819   6.6415   1.7293   4.7483   1.8632 1.893234 2.542065 
1 1 1   -3    5   45 o   18.836   0.6701  360.747   23.522  358.577   28.483  365.401   41.712   18.815   0.7569   18.857   1.1060 -0.4214478E-01 1.340219 
1 1 1   -3    5   46 f   11.166   0.7738  130.560   16.525  136.201   20.842  121.013   27.116   11.550   0.9023   10.783   1.2574 0.7669859 1.547596 
1 1 1   -3    5   47 o   11.904   0.7320  138.101   16.769  117.801   20.574  178.281   28.944   10.701   0.9613   13.106   1.1042 -2.405218 1.464031 
1 1 1   -3    5   48 o   11.607   0.6333  138.541   14.644  154.561   20.967  123.284   20.462   12.277   0.8540   10.937   0.9354 1.339472 1.266606 
1 1 1   -3    5   49 o   4.3158   1.0588   19.209   11.172   18.129   15.861   20.272   15.740   4.2384   1.4986   4.3933   1.4962 -0.1548834 2.117644 
1 1 1   -3    5   50 o   4.7311   1.0590   25.386   11.259   27.275   15.733   23.403   16.118   4.8830   1.4816   4.5792   1.5135 0.3037195 2.117971 
1 1 1   -3    5   51 o   4.4431   1.0194   20.814   11.138   33.431   16.035   9.0521   15.483   5.3490   1.4586   3.5372   1.4246 1.811800 2.038867 
1 1 1   -3    5   52 o   4.5311   1.0005   22.577   11.234   37.784   15.899   7.4163   15.875   5.6414   1.4123   3.4208   1.4175 2.220618 2.000976 
1 1 1   -3    5   53 o   8.4881   0.7399   79.274   12.449   90.886   17.680   67.855   17.533   9.1630   0.9648   7.8131   1.1220 1.349894 1.479768 
1 1 1   -3    6    1 o   72.195   0.8557  5221.75  123.525  5088.54  174.649  5355.08  174.732   71.272   1.2252   73.118   1.1949 -1.845901 1.711391 
1 1 1   -3    6    2 o   37.314   0.6312  1383.78   45.116  1427.60   76.169  1360.10   55.995   37.761   1.0086   36.867   0.7594 0.8942146 1.262496 
1 1 1   -3    6    3 o   82.003   1.1515  6760.98  178.392  6696.72  306.949  6793.76  219.215   81.667   1.8793   82.340   1.3312 -0.6730881 2.302969 
1 1 1   -3    6    4 o   84.455   0.9606  7148.08  162.245  7147.37  228.754  7148.81  230.151   84.452   1.3544   84.459   1.3625 -0.7423401E-02 1.921114 
1 1 1   -3    6    5 o   46.293   0.5855  2144.64   54.195  2088.68   76.276  2201.70   77.016   45.683   0.8348   46.903   0.8210 -1.220310 1.170904 
1 1 1   -3    6    6 o   28.133   0.4358  791.812   24.523  788.067   34.525  795.625   34.837   28.066   0.6151   28.200   0.6177 -0.1342163 0.8716958 
1 1 1   -3    6    7 o   50.559   0.6287  2559.18   63.568  2545.68   89.950  2572.66   89.846   50.426   0.8919   50.693   0.8862 -0.2668800 1.257311 
1 1 1   -3    6    8 o   48.869   0.6162  2391.51   60.230  2405.30   85.318  2377.81   85.039   49.010   0.8704   48.729   0.8726 0.2810020 1.232484 
1 1 1   -3    6    9 o   60.994   0.7327  3730.24   89.374  3746.95  126.524  3713.60  126.265   61.130   1.0349   60.857   1.0374 0.2730293 1.465310 
1 1 1   -3    6   10 o   52.497   0.6549  2763.43   68.764  2752.78   97.373  2774.03   97.121   52.396   0.9292   52.598   0.9232 -0.2027435 1.309881 
1 1 1   -3    6   11 o   23.759   0.4298  566.089   20.385  528.510   28.903  603.289   28.757   22.973   0.6291   24.546   0.5858 -1.573824 0.8595579 
1 1 1   -3    6   12 o   27.200   0.4536  741.404   24.659  713.746   34.962  768.783   34.785   26.694   0.6549   27.706   0.6278 -1.011932 0.9071534 
1 1 1   -3    6   13 o   12.513   0.3978  156.738   9.9532  160.917   14.133  152.625   14.020   12.679   0.5573   12.347   0.5677 0.3312492 0.7955859 
1 1 1   -3    6   14 o   28.627   0.4681  821.045   26.787  794.032   37.964  847.828   37.801   28.157   0.6741   29.097   0.6496 -0.9397869 0.9361770 
1 1 1   -3    6   15 o   52.805   0.6665  2795.95   70.392  2785.16   99.644  2806.70   99.455   52.703   0.9453   52.907   0.9399 -0.2042007 1.333063 
1 1 1   -3    6   16 o   16.105   0.4164  259.599   13.411  256.571   19.034  262.586   18.900   16.011   0.5944   16.198   0.5834 -0.1868191 0.8328564 
1 1 1   -3    6   17 o   46.437   0.6118  2159.49   56.811  2130.39   80.455  2188.43   80.232   46.124   0.8722   46.749   0.8581 -0.6250992 1.223530 
1 1 1   -3    6   18 o   58.746   0.9020  3490.50   99.155  3374.62  172.759  3547.43  121.085   57.983   1.4897   59.508   1.0174 -1.525391 1.803993 
1 1 1   -3    6   19 o   20.303   0.5485  414.639   20.705  406.920   36.662  418.254   25.088   20.160   0.9093   20.445   0.6135 -0.2856941 1.096913 
1 1 1   -3    6   20 o   43.091   0.7269  1861.29   58.750  1855.14  102.730  1864.29   71.617   43.026   1.1938   43.155   0.8298 -0.1294060 1.453853 
1 1 1   -3    6   21 o   31.253   0.7095  978.141   44.313  978.065   63.960  978.211   61.452   31.251   1.0233   31.255   0.9831 -0.4091263E-02 1.419022 
1 1 1   -3    6   22 f   97.694   1.3450  9523.46  248.890  9369.37  305.143  9829.71  430.201   96.608   1.5793   98.780   2.1776 -2.172485 2.689973 
1 1 1   -3    6   23 o   27.479   0.6948  755.723   38.187  755.723   38.187   0.0000   0.0000   27.479   0.6948  ?   ?       ?      ? 
1 1 1   -3    6   24 o   46.053   0.8814  2123.72   81.181  2123.72   81.181   0.0000   0.0000   46.053   0.8814  ?   ?       ?      ? 
1 1 1   -3    6   25 o   37.177   0.6847  1387.57   47.852  1392.85   58.496  1376.89   83.195   37.297   0.7842   37.058   1.1225 0.2392540 1.369301 
1 1 1   -3    6   26 o   24.040   0.5826  569.017   26.643  610.150   46.056  548.328   32.663   24.677   0.9332   23.404   0.6978 1.273441 1.165224 
1 1 1   -3    6   27 o   20.957   0.6062  453.684   23.481  403.106   40.893  478.563   28.681   20.051   1.0197   21.864   0.6559 -1.813250 1.212464 
1 1 1   -3    6   28 o   50.931   0.8114  2611.06   78.145  2582.79  134.167  2625.58   96.134   50.689   1.3234   51.173   0.9393 -0.4843559 1.622897 
1 1 1   -3    6   29 o   26.092   0.5003  682.108   26.108  678.736   36.831  685.513   37.014   26.027   0.7076   26.157   0.7076 -0.1296234 1.000630 
1 1 1   -3    6   30 o   17.808   0.6227  327.058   20.811  291.413   35.219  346.181   25.797   17.030   1.0340   18.586   0.6940 -1.555887 1.245324 
1 1 1   -3    6   31 f   33.106   0.6542  1113.56   40.958  1062.18   69.623  1140.75   50.649   32.489   1.0715   33.723   0.7510 -1.233982 1.308453 
1 1 1   -3    6   32 o   25.894   0.5822  684.849   26.321  649.720   51.270  697.421   30.672   25.408   1.0089   26.381   0.5813 -0.9725494 1.164427 
1 1 1   -3    6   33 o   4.5634   1.1068   19.650   12.213   12.483   20.356   23.681   15.266   4.3103   1.6646   4.8164   1.4590 -0.5061240 2.213505 
1 1 1   -3    6   34 o   23.074   0.5761  544.390   23.268  515.568   45.119  554.831   27.157   22.623   0.9972   23.526   0.5772 -0.9031067 1.152205 
1 1 1   -3    6   35 o   6.8803   0.9348   47.437   11.223   52.376   21.960   45.691   13.057   7.0275   1.5985   6.7331   0.9696 0.2943368 1.869602 
1 1 1   -3    6   36 o   9.2207   0.7584   84.609   12.504   88.655   24.037   83.107   14.640   9.3501   1.2854   9.0913   0.8052 0.2588577 1.516757 
1 1 1   -3    6   37 o   16.165   0.5828  258.772   16.889  272.900   32.398  253.500   19.791   16.439   0.9854   15.890   0.6227 0.5483913 1.165691 
1 1 1   -3    6   38 o   19.981   0.6046  423.635   20.864  359.505   40.012  447.584   24.451   18.845   1.0616   21.118   0.5789 -2.272390 1.209181 
1 1 1   -3    6   39 o   32.185   0.6629  1064.60   40.225  988.815   68.243  1104.95   49.794   31.235   1.0924   33.135   0.7514 -1.899979 1.325872 
1 1 1   -3    6   40 o   5.7329   1.1115   38.383   13.524   14.726   25.518   47.623   15.948   4.7251   1.8529   6.7406   1.2282 -2.015420 2.223002 
1 1 1   -3    6   41 o   11.533   0.7722  130.193   16.490  148.232   30.405  122.675   19.628   12.048   1.2618   11.018   0.8907 1.030390 1.544493 
1 1 1   -3    6   42 o   8.6845   0.9250   79.758   14.629   74.371   25.046   82.548   18.023   8.3510   1.5568   9.0179   0.9993 -0.6669626 1.849944 
1 1 1   -3    6   43 o   15.725   0.7764  253.257   24.217  261.635   32.571  242.898   36.214   16.040   1.0153   15.411   1.1749 0.6285400 1.552861 
1 1 1   -3    6   44 o   15.307   0.7926  239.343   24.214  232.502   33.013  247.309   35.624   15.079   1.0947   15.535   1.1465 -0.4561882 1.585186 
1 1 1   -3    6   45 o   8.2745   0.9907   66.083   15.357   50.524   18.675   98.580   26.989   6.8372   1.4124   9.7119   1.3895 -2.874737 1.981314 
1 1 1   -3    6   46 o   8.1495   0.9642   70.843   14.827   71.487   18.845   69.795   24.023   8.3146   1.1333   7.9844   1.5603 0.3301334 1.928438 
1 1 1   -3    6   47 o   9.5241   0.8157   91.352   15.234   78.917   19.352  111.616   24.704   8.7148   1.1103   10.333   1.1954 -1.618539 1.631460 
1 1 1   -3    6   48 o   5.1994   1.0166   29.366   11.739   14.710   16.533   44.267   16.671   4.0571   1.5155   6.3417   1.3555 -2.284576 2.033231 
1 1 1   -3    6   49 o   14.391   0.5685  213.934   16.251  188.092   23.160  238.998   22.808   13.503   0.8576   15.278   0.7464 -1.774753 1.136925 
1 1 1   -3    6   50 o   10.491   0.6428  115.166   13.482  118.792   19.087  111.556   19.045   10.663   0.8950   10.319   0.9228 0.3437901 1.285545 
1 1 1   -3    6   51 o   5.7508   1.0013   38.556   11.468   42.034   16.097   34.971   16.343   6.0436   1.3641   5.4579   1.4660 0.5857272 2.002513 
1 1 1   -3    6   52 o   4.2893   1.0497   21.065   10.963   21.194   15.818   20.945   15.208   4.3030   1.4984   4.2755   1.4703 0.2750111E-01 2.099332 
1 1 1   -3    6   53 o   7.2599   0.8383   59.859   11.865   53.771   16.500   66.379   17.074   6.7895   1.2616   7.7302   1.1044 -0.9407697 1.676677 
1 1 1   -3    7    1 o   23.594   0.4441  556.886   20.954  560.930   29.788  552.925   29.482   23.678   0.6290   23.509   0.6270 0.1695271 0.8881649 
1 1 1   -3    7    2 f   23.056   0.5018  527.146   22.342  549.881   37.092  514.201   27.990   23.441   0.7912   22.671   0.6173 0.7698460 1.003514 
1 1 1   -3    7    3 o   11.679   0.4441  136.441   10.005  136.510   16.495  136.401   12.585   11.680   0.7061   11.677   0.5389 0.3153801E-02 0.8882356 
1 1 1   -3    7    4 o   33.241   0.5887  1114.40   37.169  1078.85   62.900  1133.47   46.073   32.826   0.9581   33.657   0.6845 -0.8306160 1.177448 
1 1 1   -3    7    5 o   29.744   0.4485  885.147   26.671  881.722   37.248  888.750   38.208   29.685   0.6274   29.803   0.6410 -0.1177101 0.8969370 
1 1 1   -3    7    6 o   45.717   0.7048  2070.55   60.868  2025.36   74.301  2162.76  106.134   44.979   0.8260   46.455   1.1423 -1.476620 1.409655 
1 1 1   -3    7    7 o   33.085   0.5899  1094.65   36.671  1091.66   44.730  1100.78   64.040   33.024   0.6772   33.146   0.9660 -0.1212883 1.179775 
1 1 1   -3    7    8 o   36.720   0.5106  1350.42   37.498  1336.50   53.172  1364.19   52.890   36.532   0.7277   36.909   0.7165 -0.3774147 1.021264 
1 1 1   -3    7    9 o   34.798   0.4993  1212.84   34.749  1215.49   49.353  1210.24   48.934   34.835   0.7084   34.761   0.7039 0.7489395E-01 0.9986142 
1 1 1   -3    7   10 o   16.117   0.3875  259.991   12.490  265.469   17.790  254.666   17.539   16.284   0.5462   15.949   0.5498 0.3349018 0.7750387 
1 1 1   -3    7   11 o   36.578   0.5204  1340.95   38.064  1320.16   53.984  1361.51   53.678   36.295   0.7437   36.861   0.7281 -0.5657043 1.040774 
1 1 1   -3    7   12 o   10.309   0.3987  106.530   8.1947  117.160   11.660   96.152   11.520   10.819   0.5389   9.7998   0.5878 1.018771 0.7973984 
1 1 1   -3    7   13 o   21.298   0.4225  454.532   17.980  433.534   25.526  475.209   25.330   20.808   0.6134   21.787   0.5813 -0.9786072 0.8450729 
1 1 1   -3    7   14 o   30.452   0.4806  928.760   29.272  921.664   41.513  935.777   41.281   30.336   0.6842   30.568   0.6752 -0.2319832 0.9612945 
1 1 1   -3    7   15 f   6.5491   0.4870   42.944   6.3707   45.942   9.0823   40.039   8.9384   6.7743   0.6703   6.3238   0.7067 0.4505534 0.9740783 
1 1 1   -3    7   16 o   70.044   0.8309  4919.60  116.392  4855.44  164.763  4983.51  164.443   69.587   1.1839   70.501   1.1662 -0.9145966 1.661829 
1 1 1   -3    7   17 o   18.482   0.4258  341.805   15.739  340.390   22.348  343.197   22.169   18.444   0.6058   18.520   0.5985 -0.7603645E-01 0.8516261 
1 1 1   -3    7   18 o   51.244   0.8130  2642.45   78.042  2599.77  136.332  2663.25   95.180   50.916   1.3388   51.572   0.9228 -0.6559410 1.625999 
1 1 1   -3    7   19 o   58.316   0.8949  3425.64   97.783  3360.01  170.600  3457.74  119.329   57.874   1.4739   58.758   1.0154 -0.8845863 1.789826 
1 1 1   -3    7   20 f   39.371   0.7138  1590.49   51.944  1450.02   91.145  1658.07   63.215   38.040   1.1980   40.702   0.7766 -2.662022 1.427697 
1 1 1   -3    7   21 o   69.539   0.9971  4795.57  131.688  4681.95  161.620  5019.99  227.148   68.356   1.1822   70.721   1.6059 -2.364906 1.994145 
1 1 1   -3    7   22 o   31.785   0.6115  1008.42   36.973  1001.55   45.635  1021.54   63.076   31.634   0.7213   31.935   0.9876 -0.3019218 1.222927 
1 1 1   -3    7   23 o   16.203   0.6727  262.746   21.801  262.746   21.801   0.0000   0.0000   16.203   0.6727  ?   ?       ?      ? 
1 1 1   -3    7   24 o   53.002   0.8601  2869.52   85.017  2969.85  104.041  2667.89  147.487   54.451   0.9554   51.554   1.4304 2.896080 1.720113 
1 1 1   -3    7   25 o   9.5391   0.7720   98.106   13.344  111.145   16.477   73.259   22.746   10.536   0.7820   8.5427   1.3313 1.992788 1.543981 
1 1 1   -3    7   26 o   44.971   0.7614  2061.86   64.181  1928.84  110.463  2129.65   78.857   43.835   1.2600   46.108   0.8551 -2.272694 1.522768 
1 1 1   -3    7   27 o   31.760   0.6267  1005.84   37.831  1026.56   64.773  995.118   46.606   31.997   1.0122   31.523   0.7392 0.4742603 1.253362 
1 1 1   -3    7   28 o   51.090   0.8028  2597.17   77.959  2700.73  134.038  2544.23   95.837   51.818   1.2933   50.361   0.9515 1.457005 1.605641 
1 1 1   -3    7   29 o   23.502   0.5901  546.075   26.534  580.542   45.200  527.951   32.776   24.051   0.9396   22.953   0.7140 1.097895 1.180126 
1 1 1   -3    7   30 o   14.788   0.6455  227.800   17.932  193.532   29.835  247.182   22.438   13.873   1.0753   15.703   0.7144 -1.829714 1.291004 
1 1 1   -3    7   31 o   18.743   0.5669  352.283   18.826  353.299   36.366  351.911   22.004   18.745   0.9700   18.741   0.5871 0.4663467E-02 1.133812 
1 1 1   -3    7   32 o   18.434   0.6033  341.021   21.194  342.797   35.939  340.074   26.242   18.457   0.9736   18.410   0.7127 0.4675484E-01 1.206575 
1 1 1   -3    7   33 o   20.530   0.5646  423.725   20.505  422.206   39.640  424.279   23.960   20.485   0.9676   20.575   0.5823 -0.9053040E-01 1.129241 
1 1 1   -3    7   34 o   4.9421   1.0445   26.208   10.769   16.387   20.896   29.760   12.566   4.5635   1.7039   5.3207   1.2084 -0.7572117 2.088938 
1 1 1   -3    7   35 o   13.957   0.5940  188.449   14.853  212.667   28.965  179.808   17.301   14.526   0.9970   13.387   0.6462 1.139083 1.188076 
1 1 1   -3    7   36 o   24.541   0.5799  618.460   25.015  579.818   48.051  632.827   29.299   23.966   1.0025   25.116   0.5833 -1.149788 1.159825 
1 1 1   -3    7   37 o   11.734   0.7000  147.802   14.108  121.604   27.013  157.629   16.544   10.942   1.2344   12.527   0.6603 -1.585236 1.399942 
1 1 1   -3    7   38 o   29.214   0.6000  864.222   30.850  851.612   59.901  868.774   35.989   29.013   1.0323   29.415   0.6118 -0.4016094 1.199972 
1 1 1   -3    7   39 o   5.5684   1.4465   32.920   16.255   0.0000   0.0000   32.920   16.255  ?   ?    5.5684   1.4465      ?      ? 
1 1 1   -3    7   40 o   24.719   0.6625  633.565   29.994  576.794   53.388  659.749   36.257   23.832   1.1201   25.606   0.7080 -1.774107 1.325067 
1 1 1   -3    7   41 o   14.378   0.7385  218.040   18.987  190.460   34.735  229.792   22.674   13.653   1.2720   15.102   0.7507 -1.448507 1.477025 
1 1 1   -3    7   42 o   22.554   0.6250  518.830   26.674  502.092   45.414  527.645   32.958   22.228   1.0215   22.879   0.7203 -0.6502934 1.249916 
1 1 1   -3    7   43 o   27.549   0.6372  768.052   33.411  773.894   56.794  764.959   41.317   27.571   1.0300   27.526   0.7505 0.4480743E-01 1.274387 
1 1 1   -3    7   44 o   6.6196   1.0991   53.605   14.704   67.778   17.752   22.626   26.245   8.1382   1.0906   5.1009   1.9086 3.037244 2.198246 
1 1 1   -3    7   45 o   14.409   0.7216  211.549   19.445  209.223   23.599  216.469   34.317   14.348   0.8224   14.469   1.1858 -0.1214752 1.443102 
1 1 1   -3    7   46 o   5.8194   1.0441   28.418   13.908   3.9352   17.405   71.654   23.130   3.5221   1.4739   8.1167   1.4793 -4.594662 2.088240 
1 1 1   -3    7   47 o   4.3304   1.1338   14.739   13.041   7.1611   16.661   26.724   20.953   3.6175   1.4704   5.0434   1.7262 -1.425926 2.267531 
1 1 1   -3    7   48 o   6.7993   1.0728   48.355   13.797   38.494   17.040   67.119   23.507   5.8671   1.4585   7.7316   1.5737 -1.864537 2.145611 
1 1 1   -3    7   49 o   10.773   0.6593  121.194   14.049  142.334   19.991  100.566   19.748   11.740   0.8514   9.8062   1.0069 1.933496 1.318618 
1 1 1   -3    7   50 o   13.025   0.5814  176.217   15.140  175.941   21.711  176.479   21.124   13.008   0.8345   13.043   0.8098 -0.3444004E-01 1.162840 
1 1 1   -3    7   51 o   7.5088   0.8804   64.813   12.326   86.177   17.242   42.481   17.628   9.0188   0.9559   5.9989   1.4787 3.019826 1.760793 
1 1 1   -3    7   52 o   3.8128   1.0141   14.474   10.670   19.139   15.025   9.7277   15.155   4.1285   1.4587   3.4972   1.4091 0.6312618 2.028136 
1 1 1   -3    7   53 f   6.7686   0.9265   54.577   12.153   70.674   17.203   38.538   17.171   7.9913   1.0763   5.5459   1.5083 2.445481 1.852929 
1 1 1   -3    8    1 o   10.574   0.3964  111.996   8.3494  125.089   11.920   99.382   11.699   11.182   0.5330   9.9665   0.5869 1.215455 0.7928159 
1 1 1   -3    8    2 o   22.858   0.5050  517.610   22.309  543.193   37.032  503.036   27.950   23.295   0.7948   22.422   0.6233 0.8733997 1.010066 
1 1 1   -3    8    3 o   3.9730   0.5612   16.081   4.2045   16.238   7.0514   15.995   5.2374   3.9482   0.9115   3.9979   0.6550 -0.4971623E-01 1.122408 
1 1 1   -3    8    4 o   65.853   0.9485  4341.07  118.566  4383.71  203.006  4319.00  146.068   66.063   1.5365   65.643   1.1126 0.4203644 1.896988 
1 1 1   -3    8    5 o   37.993   0.6440  1464.99   46.165  1388.02   78.723  1505.33   56.993   37.211   1.0578   38.776   0.7349 -1.565052 1.288038 
1 1 1   -3    8    6 o   59.053   0.7080  3496.42   83.618  3460.18  117.960  3533.02  118.549   58.745   1.0040   59.361   0.9985 -0.6159744 1.416024 
1 1 1   -3    8    7 o   30.132   0.4575  909.485   27.553  876.044   39.027  942.714   38.903   29.578   0.6597   30.685   0.6339 -1.106430 0.9149305 
1 1 1   -3    8    8 o   28.134   0.4461  793.024   25.091  769.538   35.644  816.093   35.326   27.721   0.6429   28.548   0.6187 -0.8277111 0.8922733 
1 1 1   -3    8    9 o   21.661   0.4097  469.896   17.744  465.801   25.312  473.853   24.881   21.568   0.5868   21.755   0.5719 -0.1863232 0.8193563 
1 1 1   -3    8   10 f   44.145   0.5819  1954.79   51.350  1887.09   72.844  2021.66   72.396   43.382   0.8396   44.907   0.8061 -1.524994 1.163879 
1 1 1   -3    8   11 o   12.515   0.3855  156.814   9.6454  155.537   13.791  158.038   13.495   12.465   0.5532   12.565   0.5370 -0.1002264 0.7709765 
1 1 1   -3    8   12 o   5.5623   0.4723   31.195   5.2055   26.428   7.3843   35.904   7.3394   5.1363   0.7188   5.9882   0.6128 -0.8519120 0.9445941 
1 1 1   -3    8   13 o   13.841   0.3990  191.726   11.043  195.345   15.730  188.209   15.507   13.969   0.5630   13.712   0.5654 0.2575951 0.7979491 
1 1 1   -3    8   14 o   66.886   0.7989  4488.31  106.874  4497.23  151.340  4479.44  150.946   66.953   1.1302   66.820   1.1295 0.1324005 1.597841 
1 1 1   -3    8   15 o   19.668   0.4241  387.380   16.669  370.116   23.636  404.464   23.512   19.231   0.6145   20.104   0.5848 -0.8732681 0.8482783 
1 1 1   -3    8   16 o   58.786   0.7236  3462.89   85.052  3377.17  120.423  3548.21  120.141   58.058   1.0371   59.513   1.0094 -1.454979 1.447188 
1 1 1   -3    8   17 o   64.365   0.7766  4151.14   99.965  4113.79  141.571  4188.28  141.173   64.075   1.1047   64.654   1.0918 -0.5790329 1.553177 
1 1 1   -3    8   18 o   59.806   0.9033  3579.23  101.538  3603.35  177.235  3567.44  123.883   59.932   1.4786   59.681   1.0379 0.2508278 1.806539 
1 1 1   -3    8   19 o   27.599   0.5908  763.312   30.435  760.188   53.699  764.791   36.941   27.552   0.9745   27.646   0.6681 -0.9350586E-01 1.181532 
1 1 1   -3    8   20 o   66.278   0.9831  4406.02  122.392  4400.41  213.455  4408.77  149.390   66.215   1.6118   66.340   1.1259 -0.1244431 1.966143 
1 1 1   -3    8   21 o   19.322   0.5314  368.943   19.731  357.227   24.510  390.517   33.260   18.894   0.6486   19.750   0.8420 -0.8562737 1.062860 
1 1 1   -3    8   22 o   7.6409   0.6695   55.591   9.9733   43.449   12.627   75.728   16.261   6.5863   0.9586   8.6955   0.9350 -2.109235 1.339089 
1 1 1   -3    8   23 o   6.5627   0.8234   42.970   10.495   37.540   13.708   50.659   16.312   6.0159   1.1815   7.1094   1.1472 -1.093452 1.646827 
1 1 1   -3    8   24 o   40.894   0.7189  1685.51   55.208  1704.37   67.549  1647.56   95.814   41.255   0.8187   40.532   1.1820 0.7238998 1.437794 
1 1 1   -3    8   25 f   16.615   0.6180  274.638   19.131  271.412   23.106  281.669   34.113   16.466   0.7016   16.764   1.0175 -0.2980862 1.235955 
1 1 1   -3    8   26 o   56.156   0.8764  3163.78   92.572  3159.87  113.087  3171.72  161.173   56.140   1.0072   56.171   1.4347 -0.3079987E-01 1.752898 
1 1 1   -3    8   27 o   35.209   0.6494  1225.34   43.540  1298.47   74.888  1188.00   53.514   35.979   1.0407   34.438   0.7770 1.541359 1.298754 
1 1 1   -3    8   28 o   32.334   0.6472  1061.61   39.548  1009.08   67.262  1089.36   48.892   31.697   1.0610   32.971   0.7414 -1.273186 1.294404 
1 1 1   -3    8   29 o   52.182   0.8416  2778.59   82.463  2623.60  141.745  2857.89  101.386   51.008   1.3894   53.355   0.9501 -2.346622 1.683212 
1 1 1   -3    8   30 o   19.503   0.5465  368.031   18.943  411.191   37.355  353.090   21.978   20.233   0.9231   18.774   0.5853 1.458801 1.093075 
1 1 1   -3    8   31 o   37.335   0.6498  1411.89   42.381  1378.65   83.094  1423.58   49.271   36.988   1.1232   37.681   0.6538 -0.6929626 1.299656 
1 1 1   -3    8   32 o   18.739   0.5879  366.265   19.093  325.456   36.935  381.147   22.304   17.977   1.0273   19.502   0.5719 -1.524904 1.175741 
1 1 1   -3    8   33 o   40.522   0.6852  1682.59   48.248  1591.74   94.548  1714.58   56.103   39.702   1.1907   41.342   0.6785 -1.639378 1.370476 
1 1 1   -3    8   34 f   8.1642   0.8115   65.478   11.921   71.804   22.922   63.133   13.957   8.4085   1.3630   7.9199   0.8812 0.4885912 1.623051 
1 1 1   -3    8   35 o   47.140   0.7384  2247.47   60.762  2227.63  119.634  2254.37   70.537   46.901   1.2754   47.378   0.7444 -0.4765091 1.476727 
1 1 1   -3    8   36 o   26.462   0.5894  720.729   27.320  672.378   52.686  738.513   31.952   25.795   1.0212   27.128   0.5889 -1.333010 1.178864 
1 1 1   -3    8   37 o   29.944   0.5889  894.863   31.320  921.634   60.636  885.122   36.578   30.197   1.0040   29.691   0.6160 0.5058441 1.177898 
1 1 1   -3    8   38 o   8.6381   0.7793   75.560   12.142   75.767   22.754   75.477   14.356   8.6214   1.3196   8.6547   0.8294 -0.3329945E-01 1.558621 
1 1 1   -3    8   39 o   4.4351   1.4877   19.077   15.560   0.0000   0.0000   19.077   15.560  ?   ?    4.4351   1.4877      ?      ? 
1 1 1   -3    8   40 o   11.296   0.8164  127.600   16.772  135.177   31.402  124.575   19.838   11.488   1.3667   11.104   0.8933 0.3842001 1.632734 
1 1 1   -3    8   41 o   17.529   0.7345  309.557   25.751   0.0000   0.0000  309.557   25.751  ?   ?    17.529   0.7345      ?      ? 
1 1 1   -3    8   42 o   23.832   0.6214  573.520   28.106  579.117   48.094  570.616   34.637   23.875   1.0072   23.789   0.7280 0.8645248E-01 1.242755 
1 1 1   -3    8   43 o   19.274   0.6295  374.649   23.102  383.297   39.385  370.113   28.525   19.402   1.0149   19.145   0.7450 0.2575970 1.259011 
1 1 1   -3    8   44 o   9.0621   1.0288   93.782   16.195  105.433   19.778   70.073   28.214   10.167   0.9727   7.9573   1.8133 2.209517 2.057683 
1 1 1   -3    8   45 o   17.391   0.6706  306.884   21.637  302.975   26.061  315.559   38.821   17.284   0.7539   17.497   1.1093 -0.2132645 1.341266 
1 1 1   -3    8   46 o   15.846   0.7895  255.704   25.020  255.704   25.020   0.0000   0.0000   15.846   0.7895  ?   ?       ?      ? 
1 1 1   -3    8   47 f   5.5585   1.1434   33.720   13.164   31.039   16.658   38.179   21.483   5.2952   1.5030   5.8219   1.7234 -0.5267563 2.286732 
1 1 1   -3    8   48 o   6.3167   1.0387   50.279   13.780   67.013   17.070   18.973   23.347   8.0107   1.0654   4.6227   1.7834 3.388008 2.077456 
1 1 1   -3    8   49 o   16.646   0.5442  285.050   18.118  285.810   25.606  284.287   25.638   16.670   0.7681   16.623   0.7711 0.4633904E-01 1.088380 
1 1 1   -3    8   50 o   3.8056   0.9143   7.6640   10.684   31.031   15.147 -15.4688   15.071   5.1820   1.4196   2.4292   1.1524 2.752822 1.828505 
1 1 1   -3    8   51 o   9.4467   0.6930   95.618   12.942   79.455   18.223  112.064   18.382   8.5864   1.0611   10.307   0.8917 -1.720614 1.386086 
1 1 1   -3    8   52 o   3.1988   0.9496   5.4690   10.271   4.7497   14.842   6.1302   14.228   3.1829   1.3480   3.2147   1.3378 -0.3179240E-01 1.899173 
1 1 1   -3    9    1 o   36.863   0.5374  1361.31   39.610  1332.14   56.298  1389.90   55.741   36.471   0.7718   37.255   0.7481 -0.7840309 1.074869 
1 1 1   -3    9    2 f   12.477   0.4478  152.943   10.853  167.630   17.935  144.458   13.631   12.939   0.6930   12.014   0.5673 0.9250889 0.8956294 
1 1 1   -3    9    3 o   14.671   0.4553  217.432   12.876  207.997   21.011  223.105   16.294   14.411   0.7290   14.930   0.5457 -0.5191154 0.9105870 
1 1 1   -3    9    4 o   28.284   0.5453  804.005   29.603  792.042   49.175  810.804   37.074   28.111   0.8746   28.457   0.6514 -0.3454189 1.090567 
1 1 1   -3    9    5 o   28.726   0.5451  830.157   29.877  815.419   50.259  838.212   37.155   28.520   0.8811   28.933   0.6421 -0.4128475 1.090258 
1 1 1   -3    9    6 f   8.3436   0.3640   69.886   6.0368   60.619   8.4875   79.374   8.5879   7.7817   0.5453   8.9056   0.4822 -1.123845 0.7279366 
1 1 1   -3    9    7 o   45.245   0.5846  2052.95   52.881  1987.93   74.834  2117.80   74.736   44.527   0.8403   45.962   0.8130 -1.435265 1.169249 
1 1 1   -3    9    8 o   19.087   0.3918  365.034   14.945  353.832   21.338  375.823   20.940   18.799   0.5675   19.375   0.5404 -0.5765209 0.7836451 
1 1 1   -3    9    9 o   45.887   0.5938  2112.09   54.469  2049.59   77.371  2173.50   76.696   45.211   0.8557   46.563   0.8236 -1.351212 1.187611 
1 1 1   -3    9   10 o   26.897   0.4450  724.633   23.932  712.385   34.080  736.548   33.614   26.672   0.6389   27.122   0.6197 -0.4496803 0.8900512 
1 1 1   -3    9   11 o   8.7212   0.4049   76.499   7.0281   69.043   10.065   83.593   9.8178   8.3040   0.6061   9.1384   0.5372 -0.8343735 0.8098497 
1 1 1   -3    9   12 o   48.403   0.6249  2348.76   60.489  2332.42   85.811  2364.89   85.281   48.235   0.8895   48.571   0.8779 -0.3362350 1.249786 
1 1 1   -3    9   13 o   41.364   0.5635  1713.79   46.615  1707.48   66.148  1720.02   65.701   41.288   0.8010   41.440   0.7927 -0.1520195 1.126977 
1 1 1   -3    9   14 o   38.585   0.5420  1491.20   41.808  1446.46   59.336  1535.30   58.918   38.009   0.7806   39.161   0.7523 -1.151501 1.084049 
1 1 1   -3    9   15 o  101.829   1.1496 10417.70  234.124 10398.11  331.338 10437.23  330.864  101.732   1.6285  101.925   1.6231 -0.1928177 2.299201 
1 1 1   -3    9   16 o   75.518   0.8828  5717.70  133.338  5758.89  188.799  5676.71  188.338   75.790   1.2455   75.246   1.2515 0.5435867 1.765662 
1 1 1   -3    9   17 o   12.047   0.5188  139.216   11.842  163.917   21.009  127.715   14.336   12.797   0.8209   11.298   0.6345 1.498901 1.037501 
1 1 1   -3    9   18 o   94.066   1.3246  8923.12  234.012  8809.81  406.976  8979.09  286.026   93.534   2.1755   94.599   1.5118 -1.064224 2.649240 
1 1 1   -3    9   19 o   29.505   0.6231  891.381   33.904  819.137   59.863  925.498   41.137   28.599   1.0466   30.412   0.6763 -1.813654 1.246110 
1 1 1   -3    9   20 o   54.206   0.8340  2941.56   85.621  2935.43  105.289  2953.54  147.117   54.141   0.9724   54.271   1.3554 -0.1304359 1.668097 
1 1 1   -3    9   21 o   92.229   1.2937  8564.39  225.159  8583.95  276.218  8525.65  388.708   92.474   1.4935   91.984   2.1129 0.4891663 2.587444 
1 1 1   -3    9   22 o   62.610   0.9359  3934.57  110.831  3940.21  136.245  3923.54  190.561   62.707   1.0864   62.513   1.5242 0.1944389 1.871708 
1 1 1   -3    9   23 f   69.359   0.8305  4825.44  115.106  5076.46  163.135  4576.57  162.436   71.160   1.1462   67.558   1.2022 3.602821 1.661082 
1 1 1   -3    9   24 o   10.422   0.6681  101.270   13.423   80.078   16.551  141.993   22.943   8.9403   0.9256   11.904   0.9637 -2.963774 1.336193 
1 1 1   -3    9   25 o   50.997   0.8169  2590.84   78.575  2554.92   95.952  2663.95  136.904   50.491   0.9502   51.504   1.3291 -1.012482 1.633790 
1 1 1   -3    9   26 o   14.611   0.7600  214.016   22.134  212.746   30.062  215.520   32.711   14.566   1.0319   14.657   1.1159 -0.9122849E-01 1.519905 
1 1 1   -3    9   27 o   26.873   0.6069  727.185   30.765  714.240   52.992  733.766   37.785   26.680   0.9931   27.066   0.6980 -0.3852997 1.213871 
1 1 1   -3    9   28 o   4.9302   1.0287   26.162   10.927   13.843   19.845   31.522   13.089   4.3694   1.6543   5.4910   1.2232 -1.121609 2.057456 
1 1 1   -3    9   29 o   13.113   0.6785  177.893   16.648  157.217   28.271  188.871   20.598   12.501   1.1307   13.725   0.7504 -1.223825 1.357081 
1 1 1   -3    9   30 o   29.273   0.5747  845.390   29.642  891.436   58.474  829.465   34.387   29.775   0.9819   28.771   0.5976 1.004181 1.149472 
1 1 1   -3    9   31 o   11.143   0.6866  134.007   13.109  106.884   24.985  144.311   15.400   10.289   1.2141   11.997   0.6418 -1.707458 1.373294 
1 1 1   -3    9   32 o   28.372   0.5805  804.115   29.089  818.013   56.664  799.142   33.896   28.509   0.9938   28.236   0.6002 0.2728786 1.161012 
1 1 1   -3    9   33 o   21.791   0.5813  492.246   22.016  446.764   42.659  508.758   25.703   21.055   1.0130   22.528   0.5705 -1.472975 1.162626 
1 1 1   -3    9   34 o   31.629   0.6034  1006.19   33.548  1006.85   65.536  1005.95   39.053   31.591   1.0373   31.667   0.6166 -0.7616425E-01 1.206708 
1 1 1   -3    9   35 o   20.454   0.5765  426.122   20.706  409.515   40.099  432.159   24.179   20.150   0.9950   20.758   0.5824 -0.6076832 1.152914 
1 1 1   -3    9   36 o   22.723   0.5825  531.422   23.135  495.896   44.764  544.371   27.024   22.154   1.0103   23.292   0.5801 -1.137846 1.164986 
1 1 1   -3    9   37 o   8.8811   0.7390   74.696   12.168   93.633   22.777   67.135   14.393   9.6032   1.1859   8.1591   0.8820 1.444086 1.477982 
1 1 1   -3    9   38 o   14.474   0.6448  210.491   18.667   0.0000   0.0000  210.491   18.667  ?   ?    14.474   0.6448      ?      ? 
1 1 1   -3    9   39 o   13.884   0.6553  193.746   18.197   0.0000   0.0000  193.746   18.197  ?   ?    13.884   0.6553      ?      ? 
1 1 1   -3    9   40 o   5.8221   1.1937   35.134   13.826   36.942   25.561   34.386   16.438   5.9657   1.9011   5.6784   1.4441 0.2873731 2.387398 
1 1 1   -3    9   41 o   21.468   0.6121  459.637   25.178  488.014   42.721  444.534   31.167   21.937   0.9737   20.998   0.7421 0.9389706 1.224274 
1 1 1   -3    9   42 o   9.5707   0.8498   93.996   15.452   92.883   26.208   94.590   19.131   9.4922   1.3805   9.6492   0.9913 -0.1570473 1.699584 
1 1 1   -3    9   43 f   18.759   0.6451  362.988   22.849  339.148   38.683  375.764   28.317   18.229   1.0610   19.290   0.7340 -1.060823 1.290172 
1 1 1   -3    9   44 o   15.010   0.7251  232.581   19.896  235.535   23.845  225.811   36.097   15.242   0.7822   14.779   1.2212 0.4626751 1.450253 
1 1 1   -3    9   45 o   17.983   0.6764  332.509   22.636  335.197   27.480  326.837   39.921   18.175   0.7560   17.792   1.1219 0.3829689 1.352844 
1 1 1   -3    9   46 o   2.9720   0.9557 -10.6319   12.892   0.4768   15.780 -32.9260   22.355   3.1930   1.3722   2.7510   1.3306 0.4419112 1.911380 
1 1 1   -3    9   47 o   10.849   0.7632  120.645   15.916  116.012   19.784  129.145   26.799   10.612   0.9322   11.086   1.2087 -0.4743271 1.526364 
1 1 1   -3    9   48 o   9.8246   0.8541  106.852   15.605  118.136   19.577   87.187   25.844   10.686   0.9160   8.9626   1.4418 1.723866 1.708133 
1 1 1   -3    9   49 f   5.1429   1.0369   30.420   11.212   28.198   16.030   32.549   15.688   4.9619   1.4933   5.3239   1.4390 -0.3620758 2.073794 
1 1 1   -3    9   50 o   6.8314   0.8928   51.947   11.905   56.109   16.654   47.598   17.024   7.2077   1.1553   6.4551   1.3615 0.7526078 1.785621 
1 1 1   -3    9   51 o   5.6454   0.9768   37.181   11.326   52.429   16.577   23.833   15.510   6.7752   1.2700   4.5155   1.4844 2.259713 1.953533 
1 1 1   -3    9   52 f   5.4809   0.9307   36.296   11.316   15.723   16.332   55.288   15.692   3.8926   1.4943   7.0692   1.1099 -3.176616 1.861393 
1 1 1   -3   10    1 o   36.508   0.5328  1335.85   38.892  1314.74   55.351  1356.44   54.659   36.222   0.7641   36.794   0.7428 -0.5719147 1.065598 
1 1 1   -3   10    2 o   64.666   0.9385  4191.49  115.456  4262.44  197.068  4154.41  142.468   65.020   1.5155   64.313   1.1076 0.7065048 1.877070 
1 1 1   -3   10    3 f   15.144   0.4735  234.096   13.727  213.797   22.462  246.195   17.341   14.606   0.7689   15.682   0.5529 -1.075859 0.9470901 
1 1 1   -3   10    4 o   39.184   0.6507  1548.01   48.776  1513.41   81.456  1567.36   60.902   38.822   1.0491   39.546   0.7700 -0.7237396 1.301368 
1 1 1   -3   10    5 o   18.726   0.4835  357.724   17.276  328.812   28.527  374.470   21.710   18.112   0.7875   19.339   0.5613 -1.227976 0.9670844 
1 1 1   -3   10    6 f   28.056   0.5421  790.907   28.969  782.454   49.009  795.447   35.914   27.931   0.8773   28.182   0.6372 -0.2505856 1.084299 
1 1 1   -3   10    7 o   24.117   0.4204  582.427   20.275  576.005   28.719  588.807   28.627   23.984   0.5987   24.250   0.5903 -0.2655125 0.8407403 
1 1 1   -3   10    8 o   44.261   0.5790  1964.61   51.228  1898.51   72.720  2029.73   72.177   43.520   0.8355   45.003   0.8019 -1.483135 1.158057 
1 1 1   -3   10    9 o   35.280   0.5063  1246.76   35.721  1251.08   50.889  1242.58   50.154   35.340   0.7200   35.220   0.7120 0.1195869 1.012588 
1 1 1   -3   10   10 f   11.843   0.3902  140.742   9.2155  134.521   13.362  146.385   12.726   11.592   0.5764   12.093   0.5262 -0.5014839 0.7804163 
1 1 1   -3   10   11 f   19.565   0.4101  383.469   16.036  371.310   22.862  395.245   22.499   19.259   0.5935   19.871   0.5661 -0.6119881 0.8202295 
1 1 1   -3   10   12 o   14.699   0.3987  216.475   11.708  208.082   16.720  224.548   16.399   14.419   0.5798   14.980   0.5474 -0.5603275 0.7973375 
1 1 1   -3   10   13 o   49.058   0.6303  2410.38   61.846  2426.69   87.783  2394.30   87.147   49.223   0.8917   48.894   0.8912 0.3295898 1.260679 
1 1 1   -3   10   14 o   29.540   0.4767  873.192   28.154  902.979   40.067  844.139   39.570   30.038   0.6669   29.042   0.6812 0.9956417 0.9533677 
1 1 1   -3   10   15 o   29.301   0.4768  859.450   27.931  841.270   39.695  877.278   39.309   28.993   0.6845   29.608   0.6638 -0.6146679 0.9535494 
1 1 1   -3   10   16 o   5.2383   0.6031   27.378   6.3072   29.003   9.2697   25.978   8.6066   5.3825   0.8611   5.0941   0.8448 0.2883787 1.206276 
1 1 1   -3   10   17 o  101.832   1.4307 10493.82  273.236 10253.37  475.137 10612.63  333.987  100.847   2.3557  102.818   1.6242 -1.970848 2.861368 
1 1 1   -3   10   18 o   38.252   0.6702  1447.69   48.149  1515.20   84.964  1415.75   58.439   38.893   1.0923   37.610   0.7769 1.282383 1.340395 
1 1 1   -3   10   19 o   13.949   0.5609  196.392   14.468  190.425   25.797  199.130   17.475   13.791   0.9353   14.107   0.6194 -0.3167448 1.121804 
1 1 1   -3   10   20 o   17.343   0.5309  300.327   17.687  298.461   22.089  303.659   29.524   17.270   0.6395   17.415   0.8477 -0.1452446 1.061834 
1 1 1   -3   10   21 o   77.610   1.0987  6005.27  161.710  5914.01  198.550  6185.09  278.703   76.790   1.2928   78.429   1.7768 -1.638649 2.197337 
1 1 1   -3   10   22 o   43.001   0.7251  1858.82   59.137  1872.56   73.015  1832.60  100.829   43.246   0.8442   42.756   1.1791 0.4897728 1.450170 
1 1 1   -3   10   23 o   64.578   0.9489  4154.21  116.110  4286.48  200.566  4087.54  142.398   65.307   1.5356   63.849   1.1151 1.457565 1.897758 
1 1 1   -3   10   24 o   49.749   0.9279  2489.36   92.138  2643.25  129.395  2331.08  131.229   51.319   1.2607   48.179   1.3619 3.140266 1.855822 
1 1 1   -3   10   25 o   36.528   0.7814  1339.74   57.032  1375.34   79.594  1302.17   81.760   37.031   1.0747   36.026   1.1347 1.004704 1.562888 
1 1 1   -3   10   26 o   26.211   0.6093  688.562   30.491  688.376   51.445  688.662   37.857   26.200   0.9818   26.222   0.7218 -0.2246475E-01 1.218583 
1 1 1   -3   10   27 f   32.637   0.6482  1086.15   39.737  1016.48   68.111  1122.10   48.926   31.812   1.0705   33.463   0.7310 -1.651562 1.296336 
1 1 1   -3   10   28 o   12.557   0.6380  153.649   14.987  171.091   27.006  145.888   18.015   13.050   1.0347   12.064   0.7467 0.9860363 1.276008 
1 1 1   -3   10   29 o   38.806   0.7041  1535.02   51.325  1450.29   88.179  1578.43   63.120   37.948   1.1618   39.664   0.7957 -1.715187 1.408176 
1 1 1   -3   10   30 o   17.014   0.5792  301.223   17.055  269.369   33.129  312.709   19.894   16.362   1.0124   17.667   0.5630 -1.304905 1.158434 
1 1 1   -3   10   31 o   32.041   0.6051  1034.86   33.936  1025.03   66.579  1038.31   39.444   31.899   1.0436   32.182   0.6128 -0.2828808 1.210220 
1 1 1   -3   10   32 o   19.861   0.5978  397.852   22.518  391.740   38.378  401.060   27.808   19.729   0.9726   19.994   0.6954 -0.2646141 1.195657 
1 1 1   -3   10   33 o   25.064   0.6019  632.029   28.814  631.690   48.556  632.214   35.799   25.036   0.9697   25.091   0.7134 -0.5493355E-01 1.203856 
1 1 1   -3   10   34 o   45.577   0.7617  2092.47   65.852  2106.77  112.771  2085.07   81.120   45.631   1.2357   45.523   0.8910 0.1079140 1.523405 
1 1 1   -3   10   35 o   12.736   0.6548  169.972   14.371  150.788   28.006  176.829   16.744   12.201   1.1477   13.272   0.6308 -1.070975 1.309656 
1 1 1   -3   10   36 f   8.4236   0.8722   77.452   11.979   65.046   23.666   81.725   13.889   7.8350   1.5650   9.0122   0.7706 -1.177237 1.744449 
1 1 1   -3   10   37 o   9.7958   0.7313   95.351   12.595  100.774   24.906   93.488   14.600   9.9530   1.2512   9.6385   0.7574 0.3145895 1.462539 
1 1 1   -3   10   38 o   20.923   0.5925  439.544   24.793   0.0000   0.0000  439.544   24.793  ?   ?    20.923   0.5925      ?      ? 
1 1 1   -3   10   39 o   15.173   0.6345  231.373   19.255   0.0000   0.0000  231.373   19.255  ?   ?    15.173   0.6345      ?      ? 
1 1 1   -3   10   40 o   16.603   0.6804  281.967   20.651  271.850   37.461  286.385   24.751   16.344   1.1460   16.862   0.7339 -0.5176868 1.360865 
1 1 1   -3   10   41 o   19.154   0.6227  368.791   22.796  379.792   38.620  362.908   28.241   19.339   0.9985   18.969   0.7444 0.3705521 1.245427 
1 1 1   -3   10   42 o   25.942   0.6292  680.331   31.075  687.653   52.835  676.458   38.424   25.996   1.0162   25.888   0.7421 0.1081142 1.258336 
1 1 1   -3   10   43 o   6.9958   0.8976   51.323   12.245   44.818   17.115   58.144   17.527   6.4651   1.3664   7.5264   1.1643 -1.061345 1.795186 
1 1 1   -3   10   44 o   5.6776   1.0068   34.322   12.046   52.141   17.562   18.488   16.554   6.9786   1.3063   4.3765   1.5324 2.602134 2.013593 
1 1 1   -3   10   45 o   8.8353   0.9554   83.218   15.068   83.662   18.135   82.230   27.075   9.0234   1.0049   8.6472   1.6252 0.3761148 1.910809 
1 1 1   -3   10   46 o   8.7700   1.0787   93.660   16.070  108.301   19.381   61.446   28.747   10.261   0.9444   7.2788   1.9397 2.982500 2.157344 
1 1 1   -3   10   47 o   4.7741   1.1484   23.632   12.911   21.373   16.661   27.028   20.427   4.5272   1.5394   5.0209   1.7045 -0.4936347 2.296704 
1 1 1   -3   10   48 o   5.5967   1.1270   33.256   13.010   24.720   16.270   48.398   21.668   4.7358   1.5175   6.4575   1.6665 -1.721746 2.253937 
1 1 1   -3   10   49 o   11.380   0.7272  134.844   15.928  128.667   19.814  146.128   26.779   11.097   0.8928   11.663   1.1481 -0.5662050 1.454352 
1 1 1   -3   10   50 o   12.470   0.5935  162.346   14.754  179.646   21.155  145.961   20.587   13.138   0.8051   11.803   0.8722 1.335653 1.186936 
1 1 1   -3   10   51 o   11.348   0.7785  135.358   16.461  126.370   19.720  156.009   29.892   10.907   0.9040   11.789   1.2677 -0.8823166 1.557048 
1 1 1   -3   10   52 o   4.9518   1.4796   30.408   15.779   30.408   15.779   0.0000   0.0000   4.9518   1.4796  ?   ?       ?      ? 
1 1 1   -3   11    1 o   17.780   0.4147  316.604   14.737  314.339   21.201  318.722   20.500   17.718   0.5983   17.842   0.5745 -0.1240177 0.8294666 
1 1 1   -3   11    2 o   35.028   0.6206  1239.38   41.407  1200.91   69.630  1260.42   51.503   34.588   1.0066   35.467   0.7261 -0.8789864 1.241108 
1 1 1   -3   11    3 o   3.7167   0.6091   15.523   4.4397   8.9431   7.6611   18.850   5.4477   3.0948   1.0439   4.3385   0.6278 -1.243715 1.218127 
1 1 1   -3   11    4 o   21.144   0.4962  450.733   20.259  436.701   33.041  459.187   25.645   20.874   0.7914   21.415   0.5988 -0.5409145 0.9924187 
1 1 1   -3   11    5 o   15.059   0.4667  229.965   13.518  216.312   22.066  238.167   17.103   14.693   0.7509   15.424   0.5544 -0.7312031 0.9333879 
1 1 1   -3   11    6 o   10.364   0.4516  105.563   8.9846  114.560   15.262  100.793   11.114   10.694   0.7136   10.034   0.5538 0.6597147 0.9032830 
1 1 1   -3   11    7 o   26.030   0.5273  681.426   26.040  670.492   44.344  687.182   32.172   25.862   0.8573   26.197   0.6140 -0.3356934 1.054532 
1 1 1   -3   11    8 f   12.770   0.3763  163.237   9.6049  163.273   13.836  163.204   13.344   12.772   0.5417   12.769   0.5225 0.2259254E-02 0.7526110 
1 1 1   -3   11    9 o   2.9520   0.5916   8.7966   3.6965   11.160   5.4109   6.7285   5.0617   3.2740   0.8263   2.6300   0.8468 0.6440477 1.183172 
1 1 1   -3   11   10 o   41.437   0.5581  1719.43   46.251  1746.41   65.912  1693.27   64.916   41.757   0.7892   41.117   0.7894 0.6402550 1.116270 
1 1 1   -3   11   11 o   38.818   0.5390  1508.83   41.839  1501.51   59.583  1515.94   58.763   38.725   0.7693   38.911   0.7551 -0.1865120 1.077959 
1 1 1   -3   11   12 o   15.792   0.4010  249.512   12.661  250.145   18.139  248.910   17.679   15.811   0.5736   15.772   0.5605 0.3889179E-01 0.8019604 
1 1 1   -3   11   13 o   43.189   0.5806  1867.90   50.136  1837.24   71.255  1897.96   70.557   42.837   0.8317   43.541   0.8102 -0.7034492 1.161119 
1 1 1   -3   11   14 o   34.242   0.5103  1173.70   34.938  1159.24   49.700  1187.82   49.125   34.033   0.7302   34.451   0.7130 -0.4176483 1.020529 
1 1 1   -3   11   15 o   33.062   0.5040  1094.45   33.308  1065.81   47.381  1122.44   46.833   32.634   0.7259   33.491   0.6992 -0.8566284 1.007902 
1 1 1   -3   11   16 o   40.208   0.6957  1618.26   52.248  1621.06   92.202  1616.93   63.412   40.223   1.1461   40.193   0.7889 0.3088379E-01 1.391358 
1 1 1   -3   11   17 o   56.187   0.8660  3165.27   91.144  3159.22  159.816  3168.19  110.958   56.126   1.4237   56.248   0.9863 -0.1215324 1.731995 
1 1 1   -3   11   18 f   25.934   0.5980  687.466   28.487  636.783   50.773  710.749   34.414   25.216   1.0068   26.652   0.6456 -1.435764 1.195994 
1 1 1   -3   11   19 o   44.195   0.7502  1969.06   61.786  1923.09  108.815  1990.92   75.059   43.797   1.2423   44.594   0.8416 -0.7964325 1.500490 
1 1 1   -3   11   20 o   28.677   0.5797  814.053   31.933  791.153   39.678  856.155   53.800   28.115   0.7056   29.238   0.9200 -1.123278 1.159464 
1 1 1   -3   11   21 o   41.174   0.8028  1699.11   66.111  1705.27   93.685  1693.00   93.306   41.248   1.1356   41.100   1.1351 0.1486130 1.605657 
1 1 1   -3   11   22 o   37.984   0.7733  1446.74   58.728  1426.52   83.699  1466.36   82.424   37.721   1.1094   38.247   1.0775 -0.5259399 1.546591 
1 1 1   -3   11   23 o   24.505   0.5568  566.741   26.031  717.978   45.904  495.055   31.604   26.773   0.8573   22.237   0.7106 4.535887 1.113507 
1 1 1   -3   11   24 o   28.100   0.5609  775.603   27.711  822.953   54.949  759.454   32.090   28.654   0.9588   27.546   0.5825 1.107550 1.121891 
1 1 1   -3   11   25 o   14.424   0.7536  208.346   21.685  204.229   29.525  213.168   31.954   14.270   1.0345   14.577   1.0961 -0.3063650 1.507170 
1 1 1   -3   11   26 o   43.149   0.7330  1867.80   60.184  1873.70  102.340  1864.69   74.411   43.175   1.1852   43.123   0.8628 0.5189514E-01 1.465957 
1 1 1   -3   11   27 o   8.8388   1.0116   79.042   17.414   69.125   23.370   91.425   26.114   8.1529   1.4880   9.5248   1.3708 -1.371901 2.023223 
1 1 1   -3   11   28 o   17.862   0.5926  320.987   19.867  317.638   34.625  322.631   24.258   17.781   0.9736   17.942   0.6760 -0.1605320 1.185293 
1 1 1   -3   11   29 o   8.4708   0.8861   76.460   13.433   65.321   23.137   82.124   16.498   7.9011   1.5193   9.0405   0.9124 -1.139417 1.772252 
1 1 1   -3   11   30 o   8.0666   0.7560   58.536   10.722   80.874   22.379   51.882   12.215   8.9472   1.2506   7.1859   0.8499 1.761338 1.512071 
1 1 1   -3   11   31 o   10.635   0.7132  126.230   12.538   91.386   24.421  138.704   14.611   9.5083   1.2842   11.762   0.6211 -2.254082 1.426494 
1 1 1   -3   11   32 o   24.694   0.6013  614.406   28.170  609.233   48.052  617.115   34.771   24.593   0.9769   24.795   0.7012 -0.2019939 1.202506 
1 1 1   -3   11   33 o   21.613   0.5841  487.822   21.811  433.446   42.381  507.411   25.438   20.730   1.0222   22.496   0.5654 -1.766243 1.168164 
1 1 1   -3   11   34 o   32.338   0.6023  1044.07   34.495  1069.69   67.002  1034.83   40.238   32.560   1.0289   32.115   0.6265 0.4448547 1.204610 
1 1 1   -3   11   35 o   4.3688   0.9209   20.272   10.651 -14.5765   20.624   32.948   12.439   3.1342   1.4398   5.6034   1.1485 -2.469181 1.841768 
1 1 1   -3   11   36 o   28.934   0.5919  846.848   30.301  836.330   58.388  850.725   35.447   28.759   1.0151   29.109   0.6089 -0.3495369 1.183724 
1 1 1   -3   11   37 o   8.6877   0.7712   71.713   12.189   88.153   23.537   65.688   14.249   9.3058   1.2646   8.0696   0.8829 1.236191 1.542323 
1 1 1   -3   11   38 o   13.700   0.6548  188.622   17.942   0.0000   0.0000  188.622   17.942  ?   ?    13.700   0.6548      ?      ? 
1 1 1   -3   11   39 o   27.587   0.6102  764.757   33.668   0.0000   0.0000  764.757   33.668  ?   ?    27.587   0.6102      ?      ? 
1 1 1   -3   11   40 o   7.4731   0.9799   52.646   13.831   86.571   23.812   35.375   16.991   9.1949   1.2948   5.7513   1.4712 3.443640 1.959846 
1 1 1   -3   11   41 o   24.084   0.6372  601.183   28.817  545.711   48.931  630.639   35.656   23.156   1.0565   25.012   0.7128 -1.855694 1.274496 
1 1 1   -3   11   42 o   5.8284   0.9321   41.929   13.492 -11.5187   23.454   68.366   16.495   3.4622   1.5693   8.1946   1.0065 -4.732348 1.864296 
1 1 1   -3   11   43 o   9.2790   0.7111   88.325   13.022   71.054   18.154  106.628   18.688   8.3234   1.0905   10.235   0.9130 -1.911197 1.422268 
1 1 1   -3   11   44 o   15.896   0.5525  256.519   17.563  261.474   25.029  251.712   24.651   16.048   0.7798   15.745   0.7828 0.3033495 1.104970 
1 1 1   -3   11   45 o   4.2137   1.1643   12.897   13.628   10.919   16.807   16.694   23.285   3.8602   1.5065   4.5671   1.7757 -0.7069068 2.328675 
1 1 1   -3   11   46 o   14.370   0.7147  210.368   19.221  204.684   23.262  222.599   34.123   14.148   0.8221   14.591   1.1693 -0.4427433 1.429357 
1 1 1   -3   11   47 o   10.140   0.9417  106.361   19.098  106.361   19.098   0.0000   0.0000   10.140   0.9417  ?   ?       ?      ? 
1 1 1   -3   11   48 o   8.1688   1.0725   70.404   17.522   70.404   17.522   0.0000   0.0000   8.1688   1.0725  ?   ?       ?      ? 
1 1 1   -3   11   49 o   11.000   0.8884  126.525   19.544  126.525   19.544   0.0000   0.0000   11.000   0.8884  ?   ?       ?      ? 
1 1 1   -3   11   50 o   9.7473   0.9744  101.108   18.995  101.108   18.995   0.0000   0.0000   9.7473   0.9744  ?   ?       ?      ? 
1 1 1   -3   11   51 o   6.5610   1.3265   50.234   16.808   50.234   16.808   0.0000   0.0000   6.5610   1.3265  ?   ?       ?      ? 
1 1 1   -3   12    1 o   31.947   0.4948  1021.85   31.606  1045.60   45.252  999.227   44.162   32.309   0.7003   31.585   0.6991 0.7245007 0.9895270 
1 1 1   -3   12    2 o   52.011   0.7962  2717.96   78.692  2712.43  134.036  2720.86   97.208   51.936   1.2904   52.086   0.9332 -0.1499214 1.592458 
1 1 1   -3   12    3 f   27.475   0.5406  744.464   28.757  802.903   47.770  711.250   36.013   28.301   0.8440   26.649   0.6757 1.652742 1.081128 
1 1 1   -3   12    4 o   48.157   0.8583  2330.63   82.645  2259.38  116.321  2403.25  117.441   47.412   1.2267   48.903   1.2008 -1.491394 1.716585 
1 1 1   -3   12    5 o   24.340   0.5908  594.228   28.734  605.580   40.042  582.176   41.258   24.581   0.8145   24.099   0.8560 0.4824791 1.181594 
1 1 1   -3   12    6 o   31.128   0.5750  968.410   34.396  980.417   57.382  961.677   42.971   31.270   0.9175   30.987   0.6934 0.2825336 1.150058 
1 1 1   -3   12    7 o   17.064   0.4689  289.197   15.333  299.702   25.881  283.516   19.034   17.298   0.7481   16.830   0.5655 0.4678860 0.9377433 
1 1 1   -3   12    8 o   35.459   0.5103  1258.84   36.189  1274.08   51.494  1243.96   50.869   35.671   0.7218   35.247   0.7216 0.4242020 1.020632 
1 1 1   -3   12    9 o   49.912   0.6299  2495.08   62.876  2553.06   89.498  2438.57   88.352   50.485   0.8864   49.339   0.8954 1.145844 1.259890 
1 1 1   -3   12   10 o   19.531   0.4072  381.382   15.899  392.284   22.912  371.258   22.080   19.800   0.5786   19.262   0.5731 0.5378017 0.8144115 
1 1 1   -3   12   11 o   54.306   0.6768  2953.57   73.486  3059.93  104.566  2849.77  103.295   55.273   0.9459   53.339   0.9683 1.933903 1.353631 
1 1 1   -3   12   12 o   16.872   0.4069  284.935   13.722  280.905   19.638  288.781   19.182   16.755   0.5860   16.989   0.5645 -0.2336025 0.8137151 
1 1 1   -3   12   13 o   42.252   0.5716  1787.19   48.299  1777.18   68.749  1796.94   67.869   42.135   0.8158   42.369   0.8009 -0.2343483 1.143257 
1 1 1   -3   12   14 o   39.530   0.5528  1563.88   43.703  1579.77   62.208  1548.39   61.409   39.729   0.7829   39.332   0.7807 0.3965034 1.105609 
1 1 1   -3   12   15 o   24.927   0.4555  623.193   22.654  579.441   32.300  665.549   31.780   24.064   0.6711   25.791   0.6161 -1.727436 0.9110519 
1 1 1   -3   12   16 o   21.771   0.5503  465.414   22.210  498.047   40.377  451.258   26.594   22.304   0.9052   21.237   0.6261 1.067158 1.100616 
1 1 1   -3   12   17 o   29.580   0.6818  875.580   40.333   0.0000   0.0000  875.580   40.333  ?   ?    29.580   0.6818      ?      ? 
1 1 1   -3   12   18 o   25.960   0.6545  674.391   33.981   0.0000   0.0000  674.391   33.981  ?   ?    25.960   0.6545      ?      ? 
1 1 1   -3   12   19 o   35.062   0.7314  1231.63   51.282  1259.12   72.730  1204.45   72.320   35.451   1.0258   34.672   1.0429 0.7792015 1.462830 
1 1 1   -3   12   20 o   41.148   0.8020  1697.59   65.947  1779.94   93.438  1615.86   93.088   42.144   1.1086   40.151   1.1592 1.993473 1.603960 
1 1 1   -3   12   21 o   86.061   1.4044  7468.35  241.625  7727.77  341.816  7209.25  341.604   87.567   1.9517   84.555   2.0200 3.012093 2.808863 
1 1 1   -3   12   22 o   30.601   0.6152  932.565   35.433  954.066   61.925  922.099   43.205   30.854   1.0035   30.349   0.7118 0.5046215 1.230326 
1 1 1   -3   12   23 o   60.893   0.8427  3649.14   90.147  3872.03  178.893  3573.28  104.368   62.066   1.4411   59.721   0.8738 2.345810 1.685351 
1 1 1   -3   12   24 o   45.176   0.6899  2007.53   54.859  2127.07  108.521  1966.49   63.581   46.037   1.1786   44.315   0.7174 1.721287 1.379785 
1 1 1   -3   12   25 o   40.729   0.7243  1692.14   55.664  1580.10   94.486  1751.69   68.887   39.654   1.1914   41.805   0.8239 -2.150307 1.448515 
1 1 1   -3   12   26 o   32.465   0.6363  1048.27   39.592  1088.98   66.836  1026.25   49.142   32.932   1.0148   31.997   0.7679 0.9344635 1.272565 
1 1 1   -3   12   27 o   22.299   0.5959  501.534   25.349  489.909   42.584  507.915   31.548   22.087   0.9640   22.512   0.7007 -0.4248009 1.191764 
1 1 1   -3   12   28 o   7.2202   0.9569   60.663   11.757   39.346   21.967   69.221   13.919   6.1365   1.7205   8.3039   0.8381 -2.167377 1.913770 
1 1 1   -3   12   29 o   20.150   0.5772  401.407   22.071  427.504   38.284  388.415   27.011   20.621   0.9283   19.679   0.6863 0.9414330 1.154427 
1 1 1   -3   12   30 o   29.327   0.6290  874.719   34.806  833.591   59.423  896.199   42.944   28.769   1.0328   29.885   0.7185 -1.115591 1.258098 
1 1 1   -3   12   31 o   12.802   0.5917  155.340   13.347  184.701   27.023  145.868   15.349   13.543   0.9977   12.061   0.6363 1.482870 1.183324 
1 1 1   -3   12   32 o   10.649   0.6908  116.677   12.791  109.458   24.978  119.243   14.892   10.400   1.2009   10.899   0.6832 -0.4989872 1.381654 
1 1 1   -3   12   33 o   31.321   0.6160  1008.40   33.568  942.480   65.451  1031.92   39.103   30.564   1.0707   32.077   0.6095 -1.513088 1.232039 
1 1 1   -3   12   34 o   9.2797   0.6918   80.299   11.925  105.217   22.385   70.427   14.091   10.197   1.0977   8.3627   0.8425 1.834114 1.383699 
1 1 1   -3   12   35 o   33.401   0.6225  1132.93   36.397  1107.37   71.105  1142.00   42.369   33.078   1.0748   33.724   0.6282 -0.6462288 1.244926 
1 1 1   -3   12   36 o   29.554   0.6034  888.292   31.258  863.976   60.879  896.996   36.425   29.219   1.0418   29.889   0.6094 -0.6696472 1.206892 
1 1 1   -3   12   37 o   25.461   0.5995  650.943   30.529   0.0000   0.0000  650.943   30.529  ?   ?    25.461   0.5995      ?      ? 
1 1 1   -3   12   38 o   5.1037   1.3036   27.599   13.354   0.0000   0.0000   27.599   13.354  ?   ?    5.1037   1.3036      ?      ? 
1 1 1   -3   12   39 o   21.946   0.5987  483.936   26.276   0.0000   0.0000  483.936   26.276  ?   ?    21.946   0.5987      ?      ? 
1 1 1   -3   12   40 o   20.147   0.6124  403.308   23.672  436.023   40.197  385.939   29.290   20.732   0.9695   19.561   0.7487 1.170725 1.224882 
1 1 1   -3   12   41 o   4.8788   1.1790   22.450   13.275   27.004   22.762   20.103   16.342   5.2355   1.7989   4.5220   1.5246 0.7134895 2.358069 
1 1 1   -3   12   42 o   10.631   0.8024  122.990   15.721   93.836   26.037  139.719   19.723   9.5196   1.3675   11.742   0.8398 -2.222467 1.604835 
1 1 1   -3   12   43 o   6.7972   0.9172   48.891   12.180   56.453   17.433   41.681   17.024   7.3941   1.1789   6.2002   1.4053 1.193961 1.834301 
1 1 1   -3   12   44 o   16.518   0.5439  277.050   17.964  279.712   25.693  274.504   25.127   16.594   0.7742   16.442   0.7641 0.1519184 1.087745 
1 1 1   -3   12   45 o   17.581   0.7449  314.496   26.193  314.496   26.193   0.0000   0.0000   17.581   0.7449  ?   ?       ?      ? 
1 1 1   -3   12   46 o   12.474   0.8593  159.651   21.437  159.651   21.437   0.0000   0.0000   12.474   0.8593  ?   ?       ?      ? 
1 1 1   -3   12   47 o   11.816   0.8629  143.965   20.392  143.965   20.392   0.0000   0.0000   11.816   0.8629  ?   ?       ?      ? 
1 1 1   -3   12   48 o   12.653   0.8313  166.052   21.036  166.052   21.036   0.0000   0.0000   12.653   0.8313  ?   ?       ?      ? 
1 1 1   -3   12   49 o   3.4393   0.9453   3.2741   11.497   21.341   14.848 -23.7687   18.166   4.3708   1.4531   2.5077   1.2096 1.863166 1.890662 
1 1 1   -3   12   50 o   8.8060   0.7227   84.172   12.510  100.773   17.693   67.572   17.692   9.7485   0.9075   7.8634   1.1250 1.885110 1.445347 
1 1 1   -3   12   51 o   13.516   0.5741  193.703   15.457  178.067   22.126  208.606   21.602   12.942   0.8548   14.090   0.7665 -1.148021 1.148157 
1 1 1   -3   13    1 f   33.743   0.5619  1132.93   34.100  1123.06   40.142  1158.49   64.627   33.495   0.5992   33.992   0.9506 -0.4974937 1.123721 
1 1 1   -3   13    2 o   23.777   0.4315  566.006   20.516  571.198   28.906  560.736   29.124   23.887   0.6051   23.667   0.6153 0.2201843 0.8629346 
1 1 1   -3   13    3 o   24.409   0.5169  603.183   24.115  574.084   40.067  619.711   30.197   23.937   0.8369   24.882   0.6068 -0.9442902 1.033753 
1 1 1   -3   13    4 o   17.648   0.5387  311.744   19.010  303.922   26.535  319.993   27.248   17.420   0.7616   17.875   0.7622 -0.4546280 1.077470 
1 1 1   -3   13    5 o   59.477   1.0105  3554.06  120.185  3486.47  168.837  3623.50  171.120   58.903   1.4332   60.051   1.4248 -1.148121 2.020904 
1 1 1   -3   13    6 o   76.389   1.2476  5874.38  190.589  5746.22  268.225  6005.07  270.861   75.544   1.7753   77.234   1.7535 -1.689209 2.495285 
1 1 1   -3   13    7 o   50.359   0.7716  2530.89   74.117  2578.97  125.906  2505.39   91.687   50.706   1.2415   50.012   0.9166 0.6937485 1.543258 
1 1 1   -3   13    8 o   41.735   0.6750  1739.08   53.527  1762.87   91.571  1726.72   65.972   41.941   1.0917   41.530   0.7943 0.4108009 1.350044 
1 1 1   -3   13    9 o   26.949   0.5358  724.254   27.353  735.439   47.106  718.565   33.598   27.101   0.8691   26.797   0.6269 0.3041916 1.071594 
1 1 1   -3   13   10 o   40.705   0.6553  1630.16   50.808  1753.76   87.635  1567.57   62.359   41.839   1.0473   39.572   0.7879 2.267239 1.310577 
1 1 1   -3   13   11 o   30.642   0.5784  943.054   33.381  930.539   57.753  949.333   40.906   30.483   0.9473   30.801   0.6641 -0.3174057 1.156858 
1 1 1   -3   13   12 o   66.023   0.9613  4379.80  119.664  4344.12  206.825  4397.75  146.714   65.790   1.5719   66.256   1.1072 -0.4656219 1.922658 
1 1 1   -3   13   13 o   30.271   0.5737  909.053   32.984  942.990   56.793  891.781   40.518   30.689   0.9253   29.853   0.6786 0.8362312 1.147495 
1 1 1   -3   13   14 o   69.201   1.0032  4817.96  130.898  4756.96  225.949  4848.77  160.592   68.836   1.6412   69.566   1.1542 -0.7297058 2.006456 
1 1 1   -3   13   15 o   39.345   0.6687  1548.97   49.762  1552.94   85.702  1546.95   61.120   39.375   1.0883   39.315   0.7773 0.6005859E-01 1.337379 
1 1 1   -3   13   16 o   41.806   0.8112  1749.50   67.829   0.0000   0.0000  1749.50   67.829  ?   ?    41.806   0.8112      ?      ? 
1 1 1   -3   13   17 o   31.998   0.7061  1024.76   45.187   0.0000   0.0000  1024.76   45.187  ?   ?    31.998   0.7061      ?      ? 
1 1 1   -3   13   18 o   49.791   0.7505  2481.54   74.734   0.0000   0.0000  2481.54   74.734  ?   ?    49.791   0.7505      ?      ? 
1 1 1   -3   13   19 o   5.4303   0.9638   28.803   10.344   41.003   16.905   21.501   13.079   6.2709   1.3849   4.5897   1.3408 1.681220 1.927598 
1 1 1   -3   13   20 o   53.023   0.8116  2782.72   82.018  2937.43  140.706  2703.09  100.941   54.104   1.3003   51.941   0.9717 2.163391 1.623269 
1 1 1   -3   13   21 o   66.868   0.9640  4410.11  122.893  4749.48  211.577  4237.31  150.970   68.738   1.5390   64.998   1.1613 3.739494 1.928021 
1 1 1   -3   13   22 o   33.505   0.5838  1092.32   34.537  1192.97   68.469  1057.98   39.998   34.498   0.9924   32.512   0.6151 1.986332 1.167557 
1 1 1   -3   13   23 o   59.158   0.8327  3470.83   86.319  3598.30  171.019  3427.25   99.990   59.828   1.4293   58.487   0.8548 1.340458 1.665374 
1 1 1   -3   13   24 o   28.493   0.5812  818.670   28.700  803.544   57.053  823.794   33.207   28.300   1.0080   28.686   0.5788 -0.3860264 1.162352 
1 1 1   -3   13   25 o   14.310   0.6471  215.326   17.109  177.736   29.127  235.130   21.141   13.300   1.0950   15.320   0.6900 -2.019157 1.294231 
1 1 1   -3   13   26 o   22.942   0.5948  529.119   26.092  524.054   43.776  531.909   32.494   22.846   0.9581   23.038   0.7052 -0.1919422 1.189648 
1 1 1   -3   13   27 o   4.9660   1.0777   21.778   11.207   35.655   20.179   15.588   13.476   5.8510   1.6520   4.0810   1.3844 1.770046 2.155379 
1 1 1   -3   13   28 o   45.785   0.7544  2098.76   65.462  2148.14  112.792  2073.68   80.385   46.140   1.2223   45.431   0.8847 0.7098885 1.508854 
1 1 1   -3   13   29 o   29.085   0.6094  841.390   33.708  878.286   57.941  822.514   41.443   29.540   0.9807   28.629   0.7238 0.9113483 1.218882 
1 1 1   -3   13   30 o   21.902   0.5983  487.379   24.766  465.126   42.155  499.108   30.604   21.498   0.9804   22.306   0.6860 -0.8077698 1.196616 
1 1 1   -3   13   31 o   15.979   0.5822  259.837   16.049  250.486   31.959  262.990   18.559   15.762   1.0138   16.196   0.5730 -0.4335070 1.164485 
1 1 1   -3   13   32 o   26.692   0.5781  720.338   26.961  707.807   52.923  724.729   31.331   26.499   0.9986   26.884   0.5827 -0.3849621 1.156141 
1 1 1   -3   13   33 o   12.639   0.6384  163.741   14.087  155.076   27.414  166.850   16.421   12.385   1.1068   12.894   0.6368 -0.5087452 1.276892 
1 1 1   -3   13   34 o   23.826   0.5573  558.647   23.724  599.533   45.944  543.782   27.703   24.375   0.9424   23.277   0.5951 1.098083 1.114576 
1 1 1   -3   13   35 f   19.678   0.5842  399.985   20.043  369.662   38.822  411.005   23.404   19.120   1.0152   20.236   0.5783 -1.116879 1.168377 
1 1 1   -3   13   36 o   20.880   0.5592  427.651   20.887  464.729   40.482  414.199   24.384   21.450   0.9436   20.311   0.6003 1.139502 1.118378 
1 1 1   -3   13   37 o   21.824   0.5946  478.268   25.952   0.0000   0.0000  478.268   25.952  ?   ?    21.824   0.5946      ?      ? 
1 1 1   -3   13   38 o   8.1458   0.8866   67.041   14.444   0.0000   0.0000   67.041   14.444  ?   ?    8.1458   0.8866      ?      ? 
1 1 1   -3   13   39 o   23.123   0.6050  537.462   27.979   0.0000   0.0000  537.462   27.979  ?   ?    23.123   0.6050      ?      ? 
1 1 1   -3   13   40 o   26.065   0.6346  695.668   31.250  663.987   53.174  712.384   38.625   25.550   1.0406   26.580   0.7266 -1.029863 1.269158 
1 1 1   -3   13   41 o   8.6510   0.8640   70.989   14.288   98.456   25.163   57.919   17.358   9.7799   1.2865   7.5221   1.1538 2.257806 1.728068 
1 1 1   -3   13   42 f   3.5614   1.4461   6.2226   16.096   6.2226   16.096   0.0000   0.0000   3.5614   1.4461  ?   ?       ?      ? 
1 1 1   -3   13   43 o   11.764   0.8955  141.134   21.067  141.134   21.067   0.0000   0.0000   11.764   0.8955  ?   ?       ?      ? 
1 1 1   -3   13   44 o   9.6485   0.9902   95.731   19.108   95.731   19.108   0.0000   0.0000   9.6485   0.9902  ?   ?       ?      ? 
1 1 1   -3   13   45 o   5.0545   1.5061   28.014   16.368   28.014   16.368   0.0000   0.0000   5.0545   1.5061  ?   ?       ?      ? 
1 1 1   -3   13   46 o   12.227   0.8668  153.756   21.198  153.756   21.198   0.0000   0.0000   12.227   0.8668  ?   ?       ?      ? 
1 1 1   -3   13   47 o   9.3744   0.8619   90.858   15.170   85.413   18.308  102.788   27.098   9.0325   1.0135   9.7163   1.3945 -0.6837215 1.723870 
1 1 1   -3   13   48 o   6.6882   1.0501   52.837   13.414   56.829   16.626   45.390   22.706   7.2720   1.1432   6.1044   1.7619 1.167683 2.100233 
1 1 1   -3   13   49 o   11.143   0.7496  135.203   15.915  140.978   20.037  125.334   26.195   11.597   0.8639   10.689   1.2253 0.9081345 1.499214 
1 1 1   -3   13   50 o   11.442   0.6177  138.906   14.103  131.360   20.211  146.065   19.688   11.112   0.9094   11.772   0.8362 -0.6601334 1.235389 
1 1 1   -3   13   51 o   3.7080   1.0103   13.618   10.669   17.902   15.433   9.6954   14.766   3.9898   1.4692   3.4262   1.3872 0.5635326 2.020610 
1 1 1   -3   14    1 o   57.392   0.8059  3297.54   81.525  3292.22   94.990  3312.42  158.845   57.339   0.8283   57.445   1.3826 -0.1062965 1.611711 
1 1 1   -3   14    2 o   36.780   0.5973  1365.25   38.864  1377.61   45.496  1331.87   74.757   37.103   0.6131   36.457   1.0253 0.6451912 1.194595 
1 1 1   -3   14    3 o   31.665   0.6638  1005.08   42.010  1038.88   59.059  970.466   59.769   32.206   0.9169   31.125   0.9601 1.080877 1.327621 
1 1 1   -3   14    4 o   9.2548   0.5392   85.961   9.9227   74.804   13.939   97.426   14.129   8.6437   0.8063   9.8658   0.7161 -1.222036 1.078352 
1 1 1   -3   14    5 o   27.833   0.6322  778.273   35.076  824.546   48.717  728.468   50.542   28.696   0.8488   26.969   0.9371 1.727457 1.264357 
1 1 1   -3   14    6 o   53.108   0.9285  2829.06   98.605  2831.76  138.172  2826.26  140.762   53.136   1.3002   53.081   1.3259 0.5467606E-01 1.857028 
1 1 1   -3   14    7 o   1.6277   0.5506 -10.1933   5.0967 -12.3930   7.4762  -8.2834   6.9663   1.5869   0.7680   1.6684   0.7892 -0.8155501E-01 1.101203 
1 1 1   -3   14    8 o   23.309   0.5048  531.885   22.699  587.784   38.232  501.451   28.210   24.232   0.7889   22.386   0.6301 1.846041 1.009614 
1 1 1   -3   14    9 o   2.3381   0.6459   3.8569   3.0418  -0.6255   10.142   4.2999   3.1886   2.5766   1.1035   2.0996   0.6717 0.4769647 1.291824 
1 1 1   -3   14   10 o   49.849   0.7221  2472.19   63.184  2523.42  124.439  2454.40   73.342   50.177   1.2400   49.522   0.7405 0.6548309 1.444284 
1 1 1   -3   14   11 o   76.399   1.0739  5827.00  155.215  5947.38  268.309  5766.46  190.288   76.948   1.7435   75.850   1.2544 1.098030 2.147812 
1 1 1   -3   14   12 o   10.794   0.5355  115.371   10.502  119.575   19.637  113.687   12.428   10.929   0.8984   10.660   0.5830 0.2688360 1.070966 
1 1 1   -3   14   13 o   63.194   0.9276  4007.74  110.640  3989.20  191.003  4017.10  135.731   63.059   1.5145   63.330   1.0716 -0.2709198 1.855274 
1 1 1   -3   14   14 o   13.982   0.4872  197.618   11.864  191.612   23.346  199.709   13.775   13.835   0.8437   14.129   0.4875 -0.2940741 0.9744166 
1 1 1   -3   14   15 o   35.041   0.6052  1228.57   42.412   0.0000   0.0000  1228.57   42.412  ?   ?    35.041   0.6052      ?      ? 
1 1 1   -3   14   16 o   24.486   0.5333  599.862   26.115   0.0000   0.0000  599.862   26.115  ?   ?    24.486   0.5333      ?      ? 
1 1 1   -3   14   17 o   64.894   0.9042  4217.27  117.357   0.0000   0.0000  4217.27  117.357  ?   ?    64.894   0.9042      ?      ? 
1 1 1   -3   14   18 o   47.801   0.7650  2296.27   69.204  2269.37  118.592  2310.17   85.218   47.572   1.2464   48.031   0.8871 -0.4584732 1.529912 
1 1 1   -3   14   19 o   57.688   0.8978  3409.14   96.989  3133.38  166.386  3551.07  119.367   55.847   1.4897   59.528   1.0026 -3.681217 1.795633 
1 1 1   -3   14   20 o   59.784   0.8848  3527.93  100.862  3778.27  173.396  3399.91  123.998   61.333   1.4136   58.236   1.0646 3.096664 1.769632 
1 1 1   -3   14   21 o   39.550   0.6404  1548.12   44.452  1607.47   87.913  1527.74   51.524   40.034   1.0980   39.065   0.6595 0.9685211 1.280800 
1 1 1   -3   14   22 o   30.632   0.5729  929.414   30.731  961.750   60.936  918.384   35.588   30.973   0.9837   30.291   0.5874 0.6820278 1.145738 
1 1 1   -3   14   23 o   30.957   0.5751  941.768   31.408  999.916   61.950  921.651   36.438   31.573   0.9811   30.341   0.6005 1.231728 1.150242 
1 1 1   -3   14   24 o   50.766   0.7648  2605.54   67.542  2555.21  133.424  2622.89   78.319   50.377   1.3243   51.156   0.7655 -0.7788467 1.529591 
1 1 1   -3   14   25 o   14.083   0.5690  195.652   13.749  205.209   28.202  192.673   15.747   14.295   0.9864   13.871   0.5676 0.4239874 1.138072 
1 1 1   -3   14   26 o   21.437   0.5838  457.706   24.029  473.422   40.370  449.083   29.902   21.710   0.9298   21.164   0.7064 0.5456429 1.167683 
1 1 1   -3   14   27 o   8.6118   0.7979   75.824   12.846   71.535   22.258   77.966   15.730   8.4145   1.3226   8.8091   0.8928 -0.3946228 1.595725 
1 1 1   -3   14   28 o   15.012   0.7603  229.654   22.566  254.389   30.881  201.312   33.056   15.900   0.9711   14.124   1.1702 1.775520 1.520645 
1 1 1   -3   14   29 o   39.292   0.6827  1526.91   51.163  1640.24   87.934  1468.90   62.908   40.343   1.0898   38.241   0.8225 2.101360 1.365382 
1 1 1   -3   14   30 o   7.3676   0.9152   56.516   11.927   54.652   21.938   57.298   14.210   7.1910   1.5695   7.5442   0.9418 -0.3531637 1.830342 
1 1 1   -3   14   31 o   37.784   0.6482  1432.41   42.955  1448.58   84.416  1426.76   49.898   37.864   1.1147   37.703   0.6617 0.1604843 1.296337 
1 1 1   -3   14   32 o   44.740   0.7019  1989.70   55.293  2077.25  108.836  1959.25   64.194   45.312   1.2010   44.169   0.7267 1.142971 1.403722 
1 1 1   -3   14   33 f   20.907   0.5531  430.408   20.541  460.375   40.126  419.766   23.912   21.361   0.9392   20.453   0.5846 0.9084969 1.106266 
1 1 1   -3   14   34 o   7.3114   0.9167   56.601   11.206   53.051   22.398   57.786   12.943   7.0505   1.6221   7.5723   0.8546 -0.5217991 1.833471 
1 1 1   -3   14   35 o   24.760   0.6115  620.369   28.737  611.088   48.881  625.271   35.525   24.586   0.9941   24.935   0.7123 -0.3495770 1.222973 
1 1 1   -3   14   36 o   18.536   0.5717  342.084   18.759  355.056   36.572  337.453   21.853   18.740   0.9758   18.332   0.5960 0.4076843 1.143412 
1 1 1   -3   14   37 o   13.763   0.6559  190.454   18.055   0.0000   0.0000  190.454   18.055  ?   ?    13.763   0.6559      ?      ? 
1 1 1   -3   14   38 o   27.436   0.7734  758.773   42.437   0.0000   0.0000  758.773   42.437  ?   ?    27.436   0.7734      ?      ? 
1 1 1   -3   14   39 o   23.372   1.0058  554.803   47.014  554.803   47.014   0.0000   0.0000   23.372   1.0058  ?   ?       ?      ? 
1 1 1   -3   14   40 o   24.111   1.0132  591.360   48.856  591.360   48.856   0.0000   0.0000   24.111   1.0132  ?   ?       ?      ? 
1 1 1   -3   14   41 o   20.876   0.9967  444.074   41.614  444.074   41.614   0.0000   0.0000   20.876   0.9967  ?   ?       ?      ? 
1 1 1   -3   14   42 o   16.161   0.7645  264.747   24.710  264.747   24.710   0.0000   0.0000   16.161   0.7645  ?   ?       ?      ? 
1 1 1   -3   14   43 o   8.9012   0.8141   77.286   14.068   59.865   17.656  107.578   23.282   7.6036   1.1610   10.199   1.1414 -2.595114 1.628163 
1 1 1   -3   14   44 o   5.6950   1.0311   35.839   11.766   35.850   17.409   35.830   15.964   5.6859   1.5067   5.7040   1.4079 -0.1814699E-01 2.062125 
1 1 1   -3   14   45 o   11.047   0.6324  125.375   13.959  127.124   20.232  123.785   19.284   11.115   0.9101   10.979   0.8783 0.1363029 1.264783 
1 1 1   -3   14   46 o   9.0399   0.9549   91.361   15.211   95.890   18.418   81.647   26.974   9.6128   0.9580   8.4669   1.6523 1.145982 1.909889 
1 1 1   -3   14   47 o   6.5065   1.1064   45.700   13.591   37.569   16.501   62.850   23.965   5.7205   1.4426   7.2926   1.6780 -1.572153 2.212830 
1 1 1   -3   14   48 o   13.748   0.6849  199.478   17.993  199.407   22.422  199.606   30.153   13.854   0.8092   13.642   1.1051 0.2121468 1.369733 
1 1 1   -3   14   49 o   6.6757   1.0638   52.486   13.500   50.314   16.995   56.199   22.222   6.6014   1.3332   6.7501   1.6580 -0.1486340 2.127542 
1 1 1   -3   14   50 o   4.5598   1.1174   24.698   12.160   23.800   15.317   26.229   19.996   4.4660   1.4754   4.6536   1.6786 -0.1876254 2.234854 
1 1 1   -3   15    1 o   36.043   0.5974  1319.93   38.058  1342.59   44.621  1259.43   72.898   36.630   0.6091   35.457   1.0280 1.173134 1.194882 
1 1 1   -3   15    2 o   28.363   0.5287  817.655   26.476  832.248   31.029  778.588   50.769   28.842   0.5379   27.884   0.9104 0.9579506 1.057416 
1 1 1   -3   15    3 o   8.3813   0.5589   70.331   9.3656   70.778   13.093   69.862   13.402   8.4087   0.7786   8.3538   0.8021 0.5489063E-01 1.117848 
1 1 1   -3   15    4 o   35.652   0.7123  1274.07   50.750  1304.07   70.934  1242.61   72.638   36.083   0.9829   35.220   1.0312 0.8633690 1.424614 
1 1 1   -3   15    5 o   74.144   1.2184  5524.23  180.638  5602.31  254.101  5444.45  256.841   74.678   1.7013   73.610   1.7446 1.068306 2.436832 
1 1 1   -3   15    6 f   41.466   0.7835  1723.26   64.938  1742.18   90.507  1703.18   93.226   41.702   1.0852   41.230   1.1306 0.4725380 1.567093 
1 1 1   -3   15    7 o   20.779   0.5896  435.129   24.337  472.823   33.582  393.433   35.319   21.735   0.7725   19.824   0.8908 1.911377 1.179157 
1 1 1   -3   15    8 o   16.600   0.5769  277.555   19.032  300.284   26.257  252.394   27.626   17.321   0.7579   15.878   0.8699 1.443285 1.153792 
1 1 1   -3   15    9 o   39.651   0.6605  1575.69   49.739  1569.42   84.797  1578.97   61.414   39.582   1.0711   39.719   0.7731 -0.1364136 1.321004 
1 1 1   -3   15   10 o   42.077   0.6319  1730.93   47.247  1863.28   92.436  1684.12   54.971   43.130   1.0716   41.025   0.6700 2.105045 1.263801 
1 1 1   -3   15   11 f   44.958   0.6607  1972.35   52.686  2134.99  103.513  1915.49   61.208   46.165   1.1211   43.751   0.6995 2.414009 1.321439 
1 1 1   -3   15   12 o   90.610   1.1973  8268.20  188.299  8194.01  374.293  8293.35  217.878   90.245   2.0737   90.975   1.1975 -0.7297287 2.394648 
1 1 1   -3   15   13 o   61.455   0.8561  3772.15   91.914  3812.59  181.858  3758.27  106.520   61.642   1.4751   61.269   0.8693 0.3731346 1.712202 
1 1 1   -3   15   14 o   24.026   0.5192  588.211   21.788  556.291   42.410  599.656   25.395   23.570   0.8997   24.482   0.5186 -0.9126053 1.038461 
1 1 1   -3   15   15 o   58.050   0.8266  3373.85   95.972   0.0000   0.0000  3373.85   95.972  ?   ?    58.050   0.8266      ?      ? 
1 1 1   -3   15   16 o   23.696   0.5247  561.762   24.866   0.0000   0.0000  561.762   24.866  ?   ?    23.696   0.5247      ?      ? 
1 1 1   -3   15   17 o   79.548   1.0686  6341.62  170.004   0.0000   0.0000  6341.62  170.004  ?   ?    79.548   1.0686      ?      ? 
1 1 1   -3   15   18 o   36.014   0.6410  1285.08   44.052  1346.38   75.260  1253.13   54.332   36.652   1.0267   35.377   0.7679 1.274475 1.282096 
1 1 1   -3   15   19 o   11.240   0.5633  117.370   11.980  155.533   21.639  100.504   14.386   12.461   0.8683   10.019   0.7179 2.441360 1.126641 
1 1 1   -3   15   20 o   30.525   0.6077  926.284   35.132  955.894   60.766  911.418   43.057   30.880   0.9839   30.170   0.7136 0.7096825 1.215415 
1 1 1   -3   15   21 o   60.986   0.8472  3675.14   90.709  3854.77  179.685  3613.71  105.081   61.917   1.4510   60.054   0.8749 1.862862 1.694361 
1 1 1   -3   15   22 o   26.612   0.5511  705.330   25.600  718.379   50.817  700.892   29.635   26.763   0.9494   26.461   0.5600 0.3024654 1.102217 
1 1 1   -3   15   23 o   30.284   0.5841  924.377   30.862  909.730   60.765  929.469   35.827   30.102   1.0093   30.467   0.5880 -0.3647957 1.168103 
1 1 1   -3   15   24 o   22.402   0.5525  511.301   21.382  486.941   42.374  519.622   24.766   22.023   0.9621   22.781   0.5436 -0.7580013 1.104995 
1 1 1   -3   15   25 o   22.461   0.5382  497.471   21.282  524.020   42.033  488.319   24.679   22.842   0.9201   22.080   0.5588 0.7619591 1.076479 
1 1 1   -3   15   26 o   22.079   0.5829  477.527   24.951  536.729   41.620  444.312   31.175   23.113   0.9004   21.045   0.7407 2.067738 1.165864 
1 1 1   -3   15   27 o   27.528   0.6049  750.131   32.111  803.370   53.791  720.657   40.024   28.260   0.9517   26.796   0.7468 1.463911 1.209761 
1 1 1   -3   15   28 o   11.401   0.6679  120.670   14.629  178.786   24.947   90.214   18.060   13.333   0.9356   9.4698   0.9535 3.862929 1.335855 
1 1 1   -3   15   29 o   25.289   0.5998  643.022   28.565  642.598   49.562  643.233   34.955   25.261   0.9810   25.318   0.6903 -0.5724144E-01 1.199547 
1 1 1   -3   15   30 o   30.165   0.6184  905.558   35.477  948.734   61.008  883.498   43.609   30.674   0.9945   29.656   0.7352 1.017736 1.236746 
1 1 1   -3   15   31 o   19.987   0.5814  392.013   22.301  435.065   38.061  369.507   27.519   20.790   0.9153   19.184   0.7172 1.606281 1.162876 
1 1 1   -3   15   32 o   27.483   0.5902  774.165   28.135  732.905   55.286  788.584   32.683   26.932   1.0264   28.034   0.5829 -1.102823 1.180393 
1 1 1   -3   15   33 o   19.276   0.5579  367.860   19.058  387.209   37.216  360.982   22.187   19.586   0.9501   18.966   0.5849 0.6199074 1.115711 
1 1 1   -3   15   34 o   4.6387   1.1171   19.771   12.991   9.1249   19.081   28.971   17.736   4.0061   1.5922   5.2713   1.5672 -1.265295 2.234117 
1 1 1   -3   15   35 o   8.3258   1.1064   75.622   17.562   93.761   23.698   53.526   26.157   9.5998   1.2343   7.0519   1.8365 2.547926 2.212717 
1 1 1   -3   15   36 o   23.358   1.0828  553.315   50.583   0.0000   0.0000  553.315   50.583  ?   ?    23.358   1.0828      ?      ? 
1 1 1   -3   15   37 o   18.205   1.1363  337.089   41.372   0.0000   0.0000  337.089   41.372  ?   ?    18.205   1.1363      ?      ? 
1 1 1   -3   15   38 o   26.849   1.1142  734.076   59.828   0.0000   0.0000  734.076   59.828  ?   ?    26.849   1.1142      ?      ? 
1 1 1   -3   15   39 o   35.452   1.1114  1281.75   78.800  1281.75   78.800   0.0000   0.0000   35.452   1.1114  ?   ?       ?      ? 
1 1 1   -3   15   40 f   18.422   0.7074  345.603   26.051  333.850   36.893  357.290   36.792   18.103   1.0190   18.740   0.9816 -0.6371193 1.414882 
1 1 1   -3   15   41 o   11.464   0.7555  137.323   15.994  127.352   28.136  142.083   19.441   11.093   1.2681   11.834   0.8214 -0.7403059 1.510936 
1 1 1   -3   15   42 o   8.7229   0.8075   82.873   12.952   55.653   18.863  107.157   17.816   7.1906   1.3615   10.255   0.8686 -3.064628 1.614976 
1 1 1   -3   15   43 o   4.5836   1.0498   21.570   11.190   28.096   16.117   15.497   15.549   5.0782   1.4898   4.0890   1.4794 0.9892278 2.099523 
1 1 1   -3   15   44 o   3.4254   0.9884   5.9456   10.692   6.6727   15.467   5.2803   14.796   3.4937   1.4179   3.3570   1.3774 0.1367917 1.976826 
1 1 1   -3   15   45 o   13.907   0.5686  198.004   15.805  208.015   22.663  188.525   22.053   14.253   0.7950   13.562   0.8131 0.6914349 1.137174 
1 1 1   -3   15   46 o   15.015   0.7111  241.464   19.669  251.937   23.958  219.811   34.449   15.666   0.7647   14.364   1.1992 1.301838 1.422213 
1 1 1   -3   15   47 o   4.1232   1.0674   8.0546   12.161  -5.6098   14.833   36.071   21.239   2.7573   1.2490   5.4891   1.7312 -2.731795 2.134789 
1 1 1   -3   15   48 o   6.1580   1.3204   43.357   15.774   43.357   15.774   0.0000   0.0000   6.1580   1.3204  ?   ?       ?      ? 
1 1 1   -3   15   49 o   5.1354   1.1337   31.044   12.490   26.761   15.517   38.924   21.048   4.7320   1.4778   5.5388   1.7198 -0.8068385 2.267480 
1 1 1   -3   15   50 o   5.0523   1.0711   28.084   12.153   14.680   15.335   50.723   19.929   3.7707   1.4478   6.3339   1.5788 -2.563252 2.142142 
1 1 1   -3   16    1 o   19.059   0.5596  363.365   21.287  396.327   30.553  332.267   29.677   19.899   0.7677   18.219   0.8144 1.680035 1.119203 
1 1 1   -3   16    2 o   77.392   1.2617  6017.66  195.286  5951.36  276.111  6084.03  276.243   76.964   1.7938   77.821   1.7749 -0.8569794 2.523438 
1 1 1   -3   16    3 o   25.228   0.6062  638.148   30.534  669.156   42.750  605.855   43.626   25.855   0.8267   24.600   0.8867 1.255150 1.212322 
1 1 1   -3   16    4 o   60.198   1.0235  3635.36  123.211  3660.42  173.135  3609.66  175.380   60.410   1.4330   59.986   1.4618 0.4239998 2.047046 
1 1 1   -3   16    5 o   45.351   0.8303  2061.47   75.271  2082.29  105.147  2039.59  107.801   45.587   1.1532   45.114   1.1948 0.4730377 1.660542 
1 1 1   -3   16    6 o   33.030   0.6984  1098.47   45.885  1189.93   63.619  999.317   66.242   34.474   0.9227   31.586   1.0486 2.887386 1.396755 
1 1 1   -3   16    7 o   50.448   0.9006  2552.62   90.797  2605.65  126.863  2496.94  130.006   50.988   1.2440   49.908   1.3025 1.080284 1.801123 
1 1 1   -3   16    8 o   56.527   0.9825  3206.18  110.998  3286.30  155.363  3122.65  158.637   57.252   1.3568   55.801   1.4215 1.450821 1.965077 
1 1 1   -3   16    9 o   31.028   0.6780  964.282   42.020  970.314   58.099  957.667   60.846   31.131   0.9331   30.925   0.9838 0.2056427 1.355927 
1 1 1   -3   16   10 o   14.136   0.4503  185.295   11.326  232.449   22.818  169.879   13.047   15.240   0.7486   13.031   0.5006 2.208668 0.9005613 
1 1 1   -3   16   11 o   74.270   0.9746  5411.15  127.550  5790.36  252.450  5281.16  147.803   75.929   1.6624   72.612   1.0178 3.316528 1.949217 
1 1 1   -3   16   12 o   42.447   0.6415  1771.51   48.121  1874.22   94.575  1735.63   55.897   43.249   1.0934   41.645   0.6711 1.603565 1.282921 
1 1 1   -3   16   13 o   23.382   0.4916  520.301   20.414  605.884   40.665  491.466   23.604   24.600   0.8265   22.164   0.5325 2.436468 0.9832104 
1 1 1   -3   16   14 o   59.312   0.8469  3522.25  100.462   0.0000   0.0000  3522.25  100.462  ?   ?    59.312   0.8469      ?      ? 
1 1 1   -3   16   15 o  123.239   1.5925 15256.78  392.520   0.0000   0.0000 15256.78  392.520  ?   ?   123.239   1.5925      ?      ? 
1 1 1   -3   16   16 o   28.789   0.5621  829.320   32.362   0.0000   0.0000  829.320   32.362  ?   ?    28.789   0.5621      ?      ? 
1 1 1   -3   16   17 o   29.427   0.6942  866.828   40.855   0.0000   0.0000  866.828   40.855  ?   ?    29.427   0.6942      ?      ? 
1 1 1   -3   16   18 o   14.383   0.5278  199.223   14.410  231.982   25.426  183.720   17.490   15.219   0.8353   13.548   0.6455 1.670813 1.055693 
1 1 1   -3   16   19 o   8.2859   0.7825   82.155   10.222   47.351   18.772   96.826   12.188   6.7366   1.4371   9.8352   0.6196 -3.098595 1.564973 
1 1 1   -3   16   20 o   33.201   0.6303  1102.21   39.589  1112.11   68.252  1097.20   48.600   33.301   1.0248   33.100   0.7341 0.2013893 1.260592 
1 1 1   -3   16   21 o   45.898   0.7294  2066.77   63.835  2269.91  110.317  1964.51   78.269   47.533   1.1604   44.263   0.8841 3.270157 1.458855 
1 1 1   -3   16   22 o   29.188   0.6028  848.748   33.275  871.709   57.639  837.270   40.753   29.469   0.9779   28.907   0.7049 0.5618401 1.205507 
1 1 1   -3   16   23 o   41.462   0.6591  1699.36   48.174  1781.50   94.826  1670.79   55.929   42.091   1.1264   40.833   0.6848 1.257641 1.318286 
1 1 1   -3   16   24 o   16.992   0.5235  270.832   15.839  331.122   31.715  250.799   18.282   18.161   0.8732   15.823   0.5777 2.338217 1.046957 
1 1 1   -3   16   25 o   19.496   0.5260  367.232   18.107  411.439   36.096  352.368   20.931   20.237   0.8918   18.754   0.5580 1.482590 1.052037 
1 1 1   -3   16   26 o   33.548   0.6473  1120.96   41.769  1170.17   70.015  1093.77   52.045   34.091   1.0269   33.005   0.7884 1.085232 1.294660 
1 1 1   -3   16   27 o   21.284   0.5901  455.035   24.092  455.210   40.225  454.937   30.086   21.273   0.9454   21.294   0.7064 -0.2121353E-01 1.180214 
1 1 1   -3   16   28 o   7.4623   0.8566   52.143   11.978   76.604   21.024   40.387   14.575   8.7069   1.2073   6.2177   1.2156 2.489193 1.713293 
1 1 1   -3   16   29 o   31.352   0.6300  985.824   37.559  1001.43   64.144  977.684   46.332   31.509   1.0179   31.196   0.7426 0.3128014 1.259982 
1 1 1   -3   16   30 o   33.233   0.6568  1126.82   41.125  1065.75   70.251  1158.67   50.725   32.499   1.0808   33.966   0.7467 -1.466660 1.313658 
1 1 1   -3   16   31 o   8.1833   0.8158   65.322   12.787   76.456   22.114   59.729   15.672   8.6764   1.2744   7.6902   1.0190 0.9862528 1.631651 
1 1 1   -3   16   32 o   22.739   0.7139  521.726   32.372  512.992   43.989  532.043   47.812   22.539   0.9758   22.938   1.0422 -0.3990688 1.427727 
1 1 1   -3   16   33 o   12.282   0.8484  153.590   20.708  156.946   27.957  149.511   30.823   12.442   1.1235   12.121   1.2715 0.3214598 1.696717 
1 1 1   -3   16   34 o   27.428   1.0019  760.801   54.960  760.801   54.960   0.0000   0.0000   27.428   1.0019  ?   ?       ?      ? 
1 1 1   -3   16   35 o   29.138   0.7511  860.288   43.649  860.080   59.541  860.528   64.179   29.149   1.0213   29.127   1.1017 0.2131844E-01 1.502285 
1 1 1   -3   16   36 o   8.7841   1.6861   82.450   28.546   0.0000   0.0000   82.450   28.546  ?   ?    8.7841   1.6861      ?      ? 
1 1 1   -3   16   37 o   34.527   0.6489  1199.14   44.813   0.0000   0.0000  1199.14   44.813  ?   ?    34.527   0.6489      ?      ? 
1 1 1   -3   16   38 o   11.179   0.8495  126.382   18.992   0.0000   0.0000  126.382   18.992  ?   ?    11.179   0.8495      ?      ? 
1 1 1   -3   16   39 o   24.777   0.6170  616.694   29.170  639.685   49.669  604.589   36.040   25.080   0.9902   24.474   0.7363 0.6062088 1.233958 
1 1 1   -3   16   40 o   10.697   0.7743  116.191   15.617  120.006   27.197  114.314   19.076   10.786   1.2607   10.607   0.8992 0.1791973 1.548529 
1 1 1   -3   16   41 o   19.746   0.5213  394.859   20.583  404.782   29.402  385.322   28.825   19.990   0.7354   19.502   0.7390 0.4876556 1.042570 
1 1 1   -3   16   42 o   5.2369   1.0545   29.778   11.553   31.569   17.016   28.247   15.737   5.3735   1.5169   5.1002   1.4652 0.2732739 2.109032 
1 1 1   -3   16   43 o   5.5639   1.0111   34.027   11.510   43.071   16.499   25.452   16.065   6.2757   1.3543   4.8521   1.5017 1.423541 2.022191 
1 1 1   -3   16   44 o   13.905   0.5584  197.553   15.520  206.280   22.161  189.153   21.743   14.210   0.7798   13.600   0.7994 0.6100206 1.116733 
1 1 1   -3   16   45 o   11.749   0.6075  142.928   14.203  130.027   20.403  155.058   19.784   11.211   0.9099   12.288   0.8050 -1.076203 1.214942 
1 1 1   -3   16   46 o   7.2555   1.0383   59.373   14.064   59.011   17.317   60.075   24.104   7.4176   1.1673   7.0934   1.7174 0.3241520 2.076555 
1 1 1   -3   16   47 o   7.1640   0.9934   52.424   13.441   38.790   16.303   81.350   23.747   5.7870   1.4194   8.5411   1.3902 -2.754075 1.986775 
1 1 1   -3   16   48 o   8.7052   1.0047   93.931   14.946  105.313   18.153   69.980   26.333   9.9709   0.9103   7.4394   1.7913 2.531528 2.009332 
1 1 1   -3   16   49 o   13.621   0.6768  201.576   17.615  207.237   22.154  191.846   29.047   14.038   0.7891   13.205   1.0999 0.8334723 1.353644 
1 1 1   -3   17    1 o   77.742   1.7893  6071.27  278.201   0.0000   0.0000  6071.27  278.201  ?   ?    77.742   1.7893      ?      ? 
1 1 1   -3   17    2 o   68.990   1.6200  4777.26  223.521   0.0000   0.0000  4777.26  223.521  ?   ?    68.990   1.6200      ?      ? 
1 1 1   -3   17    3 o   66.210   1.1108  4402.54  146.964  4591.40  207.000  4210.59  208.686   67.649   1.5300   64.771   1.6109 2.877579 2.221697 
1 1 1   -3   17    4 o   29.488   0.6612  875.159   38.782  960.359   54.123  785.252   55.599   30.973   0.8737   28.003   0.9927 2.970074 1.322459 
1 1 1   -3   17    5 o   36.469   0.7336  1335.54   53.366  1411.53   74.351  1254.78   76.642   37.545   0.9902   35.394   1.0827 2.150726 1.467208 
1 1 1   -3   17    6 o   40.397   0.7805  1639.69   62.872  1737.79   87.471  1534.83   90.431   41.654   1.0500   39.140   1.1552 2.514381 1.561091 
1 1 1   -3   17    7 o   25.629   0.6255  658.953   31.975  679.029   44.043  636.580   46.495   26.044   0.8455   25.215   0.9220 0.8297405 1.251010 
1 1 1   -3   17    8 o   44.628   0.8312  1997.65   74.110  2040.54  103.202  1951.98  106.490   45.126   1.1435   44.131   1.2065 0.9952774 1.662315 
1 1 1   -3   17    9 o   81.601   1.3333  6700.08  217.525  6822.40  305.686  6574.61  309.604   82.363   1.8557   80.838   1.9150 1.524429 2.666605 
1 1 1   -3   17   10 o   33.361   0.5939  1093.67   38.056  1187.04   64.545  1043.92   47.117   34.427   0.9374   32.295   0.7295 2.132370 1.187808 
1 1 1   -3   17   11 o   27.004   0.4980  689.196   24.298  825.098   47.305  640.490   28.319   28.707   0.8239   25.301   0.5596 3.406483 0.9960140 
1 1 1   -3   17   12 o   19.021   0.4921  362.763   16.195  360.827   32.391  363.409   18.701   18.984   0.8531   19.059   0.4906 -0.7576942E-01 0.9841219 
1 1 1   -3   17   13 o   38.069   0.6162  1448.62   41.129  1456.54   80.830  1445.85   47.776   38.126   1.0600   38.011   0.6284 0.1154594 1.232312 
1 1 1   -3   17   14 o   57.348   0.8256  3293.27   94.687   0.0000   0.0000  3293.27   94.687  ?   ?    57.348   0.8256      ?      ? 
1 1 1   -3   17   15 o   39.929   0.6471  1595.77   51.677   0.0000   0.0000  1595.77   51.677  ?   ?    39.929   0.6471      ?      ? 
1 1 1   -3   17   16 o   66.510   0.9245  4432.05  122.970   0.0000   0.0000  4432.05  122.970  ?   ?    66.510   0.9245      ?      ? 
1 1 1   -3   17   17 o   14.244   0.6061  203.078   17.265   0.0000   0.0000  203.078   17.265  ?   ?    14.244   0.6061      ?      ? 
1 1 1   -3   17   18 o   62.171   0.9210  3870.78  108.589  3917.63  186.386  3846.71  133.605   62.412   1.4932   61.929   1.0787 0.4829865 1.842060 
1 1 1   -3   17   19 o   39.629   0.7038  1617.70   52.043  1451.51   89.268  1703.27   64.056   38.023   1.1739   41.235   0.7767 -3.211823 1.407575 
1 1 1   -3   17   20 o   33.089   0.5859  1080.08   34.072  1134.67   67.424  1061.36   39.485   33.622   1.0027   32.556   0.6064 1.065979 1.171784 
1 1 1   -3   17   21 o   37.592   0.5878  1312.29   39.767  1660.86   78.711  1192.81   46.080   40.677   0.9675   34.506   0.6677 6.170841 1.175554 
1 1 1   -3   17   22 o   32.092   0.5836  1024.43   32.937  1051.28   64.736  1015.05   38.258   32.350   1.0005   31.834   0.6009 0.5165291 1.167119 
1 1 1   -3   17   23 o   7.1671   0.7380   39.662   8.8634   77.103   20.769   31.324   9.8006   8.7486   1.1870   5.5855   0.8773 3.163020 1.476038 
1 1 1   -3   17   24 o   29.405   0.5641  850.491   29.301  905.148   57.685  831.487   34.015   30.004   0.9613   28.806   0.5904 1.198059 1.128134 
1 1 1   -3   17   25 o   17.144   0.5820  310.916   16.883  265.472   33.456  326.443   19.556   16.237   1.0303   18.050   0.5417 -1.813574 1.163995 
1 1 1   -3   17   26 o   38.705   0.6641  1534.27   44.666  1450.85   87.524  1563.64   51.939   37.924   1.1539   39.487   0.6577 -1.562714 1.328205 
1 1 1   -3   17   27 o   6.6069   0.9946   45.570   12.491   47.289   20.044   44.478   15.972   6.6908   1.5310   6.5229   1.2700 0.1679006 1.989195 
1 1 1   -3   17   28 o   5.9586   1.1759   38.145   15.128   49.412   20.024   23.159   23.092   6.8360   1.5053   5.0812   1.8070 1.754728 2.351857 
1 1 1   -3   17   29 o   14.036   0.7613  200.331   21.139  211.661   28.405  186.268   31.646   14.495   0.9799   13.577   1.1654 0.9180336 1.522616 
1 1 1   -3   17   30 o   18.290   0.7099  335.109   25.871  305.135   34.858  371.864   38.600   17.386   1.0025   19.193   1.0056 -1.806625 1.419892 
1 1 1   -3   17   31 o   21.204   0.7146  452.630   30.180  437.056   40.601  471.863   45.119   20.805   0.9757   21.602   1.0443 -0.7974625 1.429208 
1 1 1   -3   17   32 o   5.4183   1.2094   26.067   15.490   10.748   20.318   47.329   23.937   4.1867   1.6497   6.6499   1.7689 -2.463218 2.418771 
1 1 1   -3   17   33 o   27.033   0.7332  738.599   39.548  726.168   53.911  753.084   58.193   26.796   1.0059   27.269   1.0670 -0.4729843 1.466438 
1 1 1   -3   17   34 o   3.3561   0.9958   2.5710   9.9126   4.4750   20.044   1.9546   11.405   3.8373   1.5916   2.8749   1.1972 0.9623528 1.991636 
1 1 1   -3   17   35 o   9.4787   0.7614   90.516   14.433   0.0000   0.0000   90.516   14.433  ?   ?    9.4787   0.7614      ?      ? 
1 1 1   -3   17   36 o   4.3986   1.3233   20.019   12.590   0.0000   0.0000   20.019   12.590  ?   ?    4.3986   1.3233      ?      ? 
1 1 1   -3   17   37 o   12.314   0.6873  152.753   16.926   0.0000   0.0000  152.753   16.926  ?   ?    12.314   0.6873      ?      ? 
1 1 1   -3   17   38 o   19.757   0.6239  399.781   23.176  382.206   39.830  408.777   28.498   19.380   1.0276   20.134   0.7077 -0.7542877 1.247723 
1 1 1   -3   17   39 o   28.707   0.6364  833.677   34.695  846.098   59.355  827.230   42.762   28.803   1.0304   28.612   0.7473 0.1903057 1.272828 
1 1 1   -3   17   40 o   3.4458   1.0118   2.5023   12.129 -16.4384   21.101   11.848   14.822   3.0777   1.4289   3.8139   1.4329 -0.7361751 2.023596 
1 1 1   -3   17   41 o   18.049   0.5254  330.806   18.942  317.475   27.080  343.575   26.504   17.685   0.7656   18.414   0.7197 -0.7285233 1.050784 
1 1 1   -3   17   42 o   12.584   0.5900  161.452   14.837  169.407   21.466  154.174   20.530   12.880   0.8333   12.287   0.8355 0.5934057 1.179977 
1 1 1   -3   17   43 o   6.4107   0.9222   45.279   11.567   32.319   16.672   57.309   16.063   5.3960   1.4939   7.4254   1.0816 -2.029357 1.844332 
1 1 1   -3   17   44 o   3.7499   1.0152   11.576   10.597   11.776   15.867   11.415   14.238   3.8134   1.4705   3.6865   1.3999 0.1269124 2.030324 
1 1 1   -3   17   45 o   7.3583   0.8811   63.131   11.870   34.737   17.371   88.006   16.258   5.5032   1.5253   9.2133   0.8823 -3.710115 1.762154 
1 1 1   -3   17   46 o   9.1535   0.6936   88.249   12.683   94.130   18.354   82.875   17.546   9.4495   0.9712   8.8575   0.9905 0.5920534 1.387165 
1 1 1   -3   17   47 o   10.536   0.8720  128.901   16.288  140.903   19.736  103.266   28.844   11.600   0.8507   9.4720   1.5226 2.127978 1.744087 
1 1 1   -3   17   48 o   5.3391   1.1289   35.902   12.844   38.384   15.675   30.830   22.406   5.6876   1.3898   4.9906   1.7794 0.6969380 2.257827 
1 1 1   -3   17   49 o   3.5762   1.0316   10.757   11.596   13.321   14.640   6.4425   18.994   3.6515   1.4113   3.5009   1.5050 0.1506157 2.063179 
1 1 1   -3   18    1 o   33.306   0.6215  1135.21   39.251  1194.46   49.063  1029.86   65.419   34.547   0.7101   32.065   1.0201 2.482105 1.242912 
1 1 1   -3   18    2 o   68.441   0.9929  4696.44  128.841  4691.23  158.684  4706.52  220.714   68.419   1.1596   68.463   1.6119 -0.4337311E-01 1.985718 
1 1 1   -3   18    3 o   55.500   1.3696  3089.56  152.025   0.0000   0.0000  3089.56  152.025  ?   ?    55.500   1.3696      ?      ? 
1 1 1   -3   18    4 o   50.786   1.2862  2586.21  130.643   0.0000   0.0000  2586.21  130.643  ?   ?    50.786   1.2862      ?      ? 
1 1 1   -3   18    5 o   51.907   1.3107  2702.09  136.065   0.0000   0.0000  2702.09  136.065  ?   ?    51.907   1.3107      ?      ? 
1 1 1   -3   18    6 o   10.094   0.8835  102.027   17.836   0.0000   0.0000  102.027   17.836  ?   ?    10.094   0.8835      ?      ? 
1 1 1   -3   18    7 o   25.038   0.9054  627.812   45.338   0.0000   0.0000  627.812   45.338  ?   ?    25.038   0.9054      ?      ? 
1 1 1   -3   18    8 o   32.380   0.6945  1051.51   44.891  1073.40   61.980  1027.35   65.105   32.737   0.9466   32.023   1.0165 0.7138214 1.389039 
1 1 1   -3   18    9 o   30.956   0.6819  960.066   42.163  964.389   58.198  955.291   61.167   31.031   0.9377   30.882   0.9903 0.1494217 1.363870 
1 1 1   -3   18   10 o   38.487   0.7706  1488.76   59.137  1568.49   82.034  1402.49   85.327   39.567   1.0366   37.408   1.1405 2.159660 1.541224 
1 1 1   -3   18   11 o   18.515   0.5136  339.103   17.974  355.358   31.327  331.126   21.945   18.839   0.8314   18.191   0.6032 0.6480865 1.027205 
1 1 1   -3   18   12 o   68.042   0.9170  4581.81  109.726  4780.58  216.520  4513.12  127.281   68.966   1.5698   67.117   0.9482 1.848740 1.833904 
1 1 1   -3   18   13 o   50.846   0.7356  2574.99   65.718  2625.70  129.156  2557.27   76.339   51.153   1.2624   50.538   0.7553 0.6149864 1.471120 
1 1 1   -3   18   14 o   41.402   0.6665  1715.87   55.193   0.0000   0.0000  1715.87   55.193  ?   ?    41.402   0.6665      ?      ? 
1 1 1   -3   18   15 o   44.982   0.6954  2025.77   62.557   0.0000   0.0000  2025.77   62.557  ?   ?    44.982   0.6954      ?      ? 
1 1 1   -3   18   16 f   11.110   0.5266  123.521   11.701   0.0000   0.0000  123.521   11.701  ?   ?    11.110   0.5266      ?      ? 
1 1 1   -3   18   17 o   35.934   0.6454  1293.74   44.088  1295.41   75.098  1292.87   54.461   35.939   1.0448   35.929   0.7579 0.1032639E-01 1.290745 
1 1 1   -3   18   18 o   35.402   0.6390  1256.89   42.977  1256.35   73.267  1257.18   53.065   35.382   1.0354   35.423   0.7490 -0.4185104E-01 1.277902 
1 1 1   -3   18   19 o   47.267   0.7559  2227.58   67.926  2297.29  116.515  2191.68   83.603   47.792   1.2190   46.743   0.8943 1.049335 1.511837 
1 1 1   -3   18   20 o   30.554   0.5536  898.662   30.011  1017.01   59.496  858.272   34.757   31.833   0.9345   29.275   0.5936 2.557819 1.107114 
1 1 1   -3   18   21 o   33.251   0.6004  1112.16   35.050  1103.53   68.487  1115.22   40.797   33.136   1.0334   33.365   0.6114 -0.2294731 1.200720 
1 1 1   -3   18   22 o   27.023   0.5682  745.444   26.838  706.660   52.187  759.389   31.293   26.513   0.9842   27.533   0.5683 -1.019733 1.136456 
1 1 1   -3   18   23 f   29.487   0.5806  879.965   30.082  858.383   58.450  887.742   35.086   29.210   1.0005   29.764   0.5894 -0.5538082 1.161218 
1 1 1   -3   18   24 o   5.4416   1.1262   29.593   14.526   47.662   19.712   8.1200   21.488   6.7241   1.5035   4.1590   1.6771 2.565176 2.252324 
1 1 1   -3   18   25 o   19.361   0.6925  377.443   26.741  380.425   36.562  374.014   39.212   19.448   0.9400   19.274   1.0172 0.1740780 1.385048 
1 1 1   -3   18   26 o   31.091   0.7392  973.361   45.901  956.691   63.014  992.204   66.996   30.813   1.0225   31.369   1.0679 -0.5559521 1.478468 
1 1 1   -3   18   27 o   31.972   0.7516  1034.27   47.919  1071.76   66.089  992.719   69.581   32.597   1.0137   31.346   1.1099 1.251621 1.503160 
1 1 1   -3   18   28 o   38.684   0.8106  1510.65   62.672  1485.44   86.790  1538.12   90.594   38.352   1.1315   39.016   1.1610 -0.6640434 1.621176 
1 1 1   -3   18   29 o   33.503   0.7639  1131.06   51.094  1046.81   70.187  1226.05   74.522   32.177   1.0906   34.830   1.0698 -2.653065 1.527733 
1 1 1   -3   18   30 o   9.5201   0.7576   87.575   13.787  105.671   24.063   78.732   16.821   10.208   1.1787   8.8324   0.9522 1.375261 1.515284 
1 1 1   -3   18   31 o   19.084   0.6095  376.190   21.864  339.286   37.003  395.985   27.100   18.319   1.0100   19.849   0.6827 -1.530489 1.219031 
1 1 1   -3   18   32 o   16.359   0.6389  283.139   19.291  233.182   32.840  309.460   23.837   15.172   1.0823   17.546   0.6793 -2.374872 1.277793 
1 1 1   -3   18   33 o   5.7497   0.9964   38.553   11.219   20.037   21.383   45.587   13.179   4.7849   1.7343   6.7144   0.9814 -1.929582 1.992749 
1 1 1   -3   18   34 o   22.745   0.5992  547.776   23.458  470.406   45.364  576.018   27.407   21.539   1.0531   23.951   0.5721 -2.412025 1.198453 
1 1 1   -3   18   35 o   28.548   0.6098  819.058   34.819   0.0000   0.0000  819.058   34.819  ?   ?    28.548   0.6098      ?      ? 
1 1 1   -3   18   36 o   20.679   0.5951  429.919   24.613   0.0000   0.0000  429.919   24.613  ?   ?    20.679   0.5951      ?      ? 
1 1 1   -3   18   37 o   8.6116   0.8403   75.011   14.472   0.0000   0.0000   75.011   14.472  ?   ?    8.6116   0.8403      ?      ? 
1 1 1   -3   18   38 o   14.358   0.6629  209.248   17.925  210.026   31.099  208.861   21.935   14.340   1.0843   14.376   0.7629 -0.3626919E-01 1.325805 
1 1 1   -3   18   39 o   26.873   0.6599  766.079   32.851  648.449   55.946  827.978   40.584   25.128   1.1132   28.618   0.7091 -3.490690 1.319872 
1 1 1   -3   18   40 o   26.260   0.5222  698.966   27.424  705.139   38.903  692.869   38.664   26.376   0.7375   26.144   0.7394 0.2314167 1.044334 
1 1 1   -3   18   41 o   15.308   0.5453  238.378   16.662  257.940   23.776  219.499   23.358   15.933   0.7461   14.682   0.7954 1.250960 1.090594 
1 1 1   -3   18   42 o   5.8224   0.9426   35.755   11.421   55.300   16.947   19.494   15.458   7.2779   1.1643   4.3668   1.4827 2.911192 1.885207 
1 1 1   -3   18   43 o   4.6481   0.9296   19.349   11.066   43.806   16.095  -2.5737   15.238   6.3176   1.3166   2.9785   1.3129 3.339136 1.859270 
1 1 1   -3   18   44 f   6.9502   0.8643   51.869   11.703   59.839   17.139   44.908   16.018   7.5264   1.1386   6.3741   1.3005 1.152335 1.728519 
1 1 1   -3   18   45 o   7.8117   0.7603   65.106   11.818   62.930   17.402   66.968   16.101   7.6631   1.1355   7.9603   1.0113 -0.2972021 1.520529 
1 1 1   -3   18   46 o   5.4642   0.9926   34.254   10.989   42.049   16.186   27.588   14.967   6.0483   1.3698   4.8801   1.4368 1.168144 1.985172 
1 1 1   -3   18   47 o   6.3000   1.1505   49.110   13.733   49.579   16.191   47.906   25.929   6.5769   1.2769   6.0231   1.9143 0.5538588 2.301092 
1 1 1   -3   18   48 o   4.9316   1.2230   29.328   13.520   28.226   15.410   33.010   28.173   4.8080   1.4680   5.0553   1.9567 -0.2473664 2.446091 
1 1 1   -3   19    1 o   60.359   0.8742  3754.45   90.817  3858.68  105.330  3452.46  179.286   62.079   0.8484   58.638   1.5288 3.441257 1.748371 
1 1 1   -3   19    2 o   32.867   0.5749  1086.28   32.891  1091.29   38.122  1071.69   65.053   33.025   0.5772   32.709   0.9944 0.3164940 1.149796 
1 1 1   -3   19    3 o   31.854   0.6837  1018.20   43.475  1070.82   60.814  963.203   62.173   32.699   0.9299   31.008   1.0025 1.690371 1.367400 
1 1 1   -3   19    4 f   61.942   1.0602  3857.80  131.113  4071.22  184.097  3638.12  186.774   63.692   1.4452   60.192   1.5515 3.499470 2.120326 
1 1 1   -3   19    5 o   23.630   0.8827  559.103   41.713   0.0000   0.0000  559.103   41.713  ?   ?    23.630   0.8827      ?      ? 
1 1 1   -3   19    6 o   27.223   0.9288  742.179   50.569   0.0000   0.0000  742.179   50.569  ?   ?    27.223   0.9288      ?      ? 
1 1 1   -3   19    7 o   29.545   0.9662  874.397   57.094   0.0000   0.0000  874.397   57.094  ?   ?    29.545   0.9662      ?      ? 
1 1 1   -3   19    8 o   34.014   1.0301  1159.34   70.077   0.0000   0.0000  1159.34   70.077  ?   ?    34.014   1.0301      ?      ? 
1 1 1   -3   19    9 o   39.678   1.1198  1578.40   88.859   0.0000   0.0000  1578.40   88.859  ?   ?    39.678   1.1198      ?      ? 
1 1 1   -3   19   10 o   9.6842   0.9971   93.985   19.313   0.0000   0.0000   93.985   19.313  ?   ?    9.6842   0.9971      ?      ? 
1 1 1   -3   19   11 o   30.541   0.9967  934.779   60.882   0.0000   0.0000  934.779   60.882  ?   ?    30.541   0.9967      ?      ? 
1 1 1   -3   19   12 o   21.472   0.5058  461.302   21.723   0.0000   0.0000  461.302   21.723  ?   ?    21.472   0.5058      ?      ? 
1 1 1   -3   19   13 o   26.906   0.5394  724.460   29.026   0.0000   0.0000  724.460   29.026  ?   ?    26.906   0.5394      ?      ? 
1 1 1   -3   19   14 o   36.402   0.6242  1326.43   45.448   0.0000   0.0000  1326.43   45.448  ?   ?    36.402   0.6242      ?      ? 
1 1 1   -3   19   15 f   17.759   0.4997  315.592   17.748   0.0000   0.0000  315.592   17.748  ?   ?    17.759   0.4997      ?      ? 
1 1 1   -3   19   16 o   24.439   0.5483  588.870   25.402  628.081   44.184  569.512   31.045   25.030   0.8826   23.848   0.6509 1.182035 1.096658 
1 1 1   -3   19   17 o   30.653   0.6206  979.265   35.429  834.467   60.031  1056.65   43.887   28.828   1.0412   32.478   0.6756 -3.650309 1.241214 
1 1 1   -3   19   18 o   49.362   0.7850  2461.30   73.286  2409.59  125.413  2488.11   90.310   48.925   1.2817   49.798   0.9068 -0.8729858 1.570015 
1 1 1   -3   19   19 o   32.431   0.5840  1053.23   33.250  1058.60   65.202  1051.35   38.654   32.463   1.0042   32.399   0.5965 0.6437302E-01 1.168063 
1 1 1   -3   19   20 o   41.562   0.8259  1740.49   68.595  1772.10   95.605  1706.96   98.474   41.958   1.1393   41.166   1.1961 0.7920914 1.651828 
1 1 1   -3   19   21 o   16.874   0.6896  283.931   23.163  250.328   31.295  324.642   34.447   15.777   0.9918   17.971   0.9584 -2.193264 1.379183 
1 1 1   -3   19   22 o   10.663   0.8139  115.217   17.089  118.114   22.449  111.224   26.352   10.832   1.0362   10.495   1.2555 0.3370161 1.627899 
1 1 1   -3   19   23 o   24.783   0.6927  618.076   34.234  616.894   46.662  619.455   50.379   24.763   0.9422   24.803   1.0156 -0.3940201E-01 1.385313 
1 1 1   -3   19   24 o   23.197   0.6988  543.693   32.245  566.207   43.971  517.502   47.428   23.728   0.9266   22.667   1.0462 1.061022 1.397508 
1 1 1   -3   19   25 o   8.9116   0.9033   79.366   15.995   69.809   21.302   91.719   24.219   8.3039   1.2827   9.5192   1.2721 -1.215266 1.806520 
1 1 1   -3   19   26 o   13.727   0.6106  191.318   15.828  184.323   27.048  194.960   19.519   13.520   1.0003   13.934   0.7004 -0.4143648 1.221174 
1 1 1   -3   19   27 f   17.600   0.5651  318.985   17.455  295.089   33.499  327.891   20.451   17.115   0.9786   18.085   0.5654 -0.9705372 1.130223 
1 1 1   -3   19   28 o   14.266   0.6441  208.239   17.774  191.926   28.428  218.709   22.775   13.785   1.0312   14.747   0.7722 -0.9627352 1.288223 
1 1 1   -3   19   29 o   11.044   0.7445  128.425   15.671  102.811   24.705  145.670   20.271   10.063   1.2276   12.026   0.8428 -1.963391 1.489045 
1 1 1   -3   19   30 o   21.884   0.7114  485.183   30.976  495.238   41.988  473.175   45.884   22.147   0.9479   21.621   1.0611 0.5252514 1.422854 
1 1 1   -3   19   31 o   15.096   0.6354  236.510   17.870  210.992   30.667  249.629   21.988   14.435   1.0622   15.757   0.6977 -1.321883 1.270887 
1 1 1   -3   19   32 o   18.414   0.6743  342.597   24.801  343.359   35.979  341.908   34.235   18.429   0.9762   18.399   0.9304 0.2976990E-01 1.348507 
1 1 1   -3   19   33 o   10.553   0.7386  112.837   14.860  112.959   25.131  112.772   18.426   10.536   1.1927   10.570   0.8716 -0.3400898E-01 1.477233 
1 1 1   -3   19   34 o   21.067   0.5786  452.770   21.555  436.965   41.323  458.678   25.264   20.768   0.9949   21.367   0.5912 -0.5996399 1.157286 
1 1 1   -3   19   35 o   16.409   0.6102  270.746   20.024   0.0000   0.0000  270.746   20.024  ?   ?    16.409   0.6102      ?      ? 
1 1 1   -3   19   36 o   12.032   0.6821  145.836   16.413   0.0000   0.0000  145.836   16.413  ?   ?    12.032   0.6821      ?      ? 
1 1 1   -3   19   37 o   5.8871   1.1057   34.998   12.535   45.497   22.451   30.242   15.110   6.4626   1.7103   5.3116   1.4019 1.150964 2.211457 
1 1 1   -3   19   38 o   7.1236   0.9832   47.648   13.199   77.989   23.496   33.657   15.955   8.6672   1.3554   5.5801   1.4247 3.087090 1.966475 
1 1 1   -3   19   39 o   3.6179   1.0543   6.1114   11.740   1.2047   21.307   8.2502   14.067   3.7275   1.5979   3.5084   1.3757 0.2191238 2.108580 
1 1 1   -3   19   40 o   13.236   0.5713  178.477   15.101  174.715   21.802  181.945   20.937   13.094   0.8325   13.377   0.7826 -0.2826815 1.142571 
1 1 1   -3   19   41 o   4.5232   1.0522   21.424   11.001   21.052   16.262   21.738   14.938   4.5150   1.5209   4.5314   1.4543 -0.1635790E-01 2.104303 
1 1 1   -3   19   42 o   4.7935   0.9679   23.350   10.762   40.236   15.712   8.4294   14.770   6.0496   1.3345   3.5375   1.4025 2.512147 1.935900 
1 1 1   -3   19   43 o   10.654   0.6360  117.462   13.525  125.502   19.099  109.375   19.155   11.033   0.8655   10.276   0.9321 0.7578487 1.271944 
1 1 1   -3   19   44 o   6.2022   0.9682   43.570   11.686   42.362   16.790   44.705   16.274   6.0995   1.4052   6.3049   1.3323 -0.2054677 1.936434 
1 1 1   -3   19   45 o   8.5570   0.7596   78.195   12.851   64.126   17.810   93.476   18.563   7.7113   1.1548   9.4027   0.9871 -1.691455 1.519191 
1 1 1   -3   19   46 o   5.4117   0.9741   34.216   11.464   16.693   16.078   52.340   16.351   4.0222   1.4960   6.8011   1.2481 -2.778915 1.948286 
1 1 1   -3   19   47 f   10.010   0.9289  109.703   16.279  105.124   18.851  123.133   32.284   9.9019   0.9519   10.118   1.5953 -0.2162743 1.857726 
1 1 1   -3   20    1 o   31.338   0.5849  1029.19   31.415  1077.05   36.552  893.924   61.451   32.808   0.5571   29.867   1.0287 2.941225 1.169873 
1 1 1   -3   20    2 o   26.297   0.5806  755.330   25.282  815.464   29.286  579.394   50.093   28.549   0.5129   24.044   1.0417 4.504379 1.161100 
1 1 1   -3   20    3 o   4.7290   0.9042   22.724   8.7436   27.485   13.276   19.077   11.620   5.1346   1.2934   4.3235   1.2640 0.8110580 1.808490 
1 1 1   -3   20    4 o   39.679   0.7802  1584.80   61.656  1715.79   86.066  1446.71   88.369   41.375   1.0401   37.982   1.1633 3.393349 1.560446 
1 1 1   -3   20    5 o   23.634   0.6188  560.548   29.184  580.146   40.430  539.224   42.172   24.068   0.8399   23.201   0.9088 0.8673592 1.237507 
1 1 1   -3   20    6 o   43.499   0.8229  1901.25   71.450  1979.36   99.414  1817.78  102.761   44.430   1.1188   42.568   1.2070 1.861481 1.645765 
1 1 1   -3   20    7 f   26.623   0.6428  710.670   34.150  719.410   46.902  700.808   49.820   26.799   0.8751   26.447   0.9419 0.3522511 1.285637 
1 1 1   -3   20    8 o   50.406   0.9083  2552.17   91.472  2607.14  127.393  2493.67  131.422   50.972   1.2496   49.840   1.3184 1.131302 1.816558 
1 1 1   -3   20    9 o   66.547   1.1275  4458.33  149.945  4586.21  209.924  4325.12  214.249   67.532   1.5543   65.562   1.6339 1.969704 2.255093 
1 1 1   -3   20   10 o   70.893   1.6905  5061.16  239.687   0.0000   0.0000  5061.16  239.687  ?   ?    70.893   1.6905      ?      ? 
1 1 1   -3   20   11 o   24.705   0.9343  611.694   46.163   0.0000   0.0000  611.694   46.163  ?   ?    24.705   0.9343      ?      ? 
1 1 1   -3   20   12 o   28.603   0.9804  820.174   56.085   0.0000   0.0000  820.174   56.085  ?   ?    28.603   0.9804      ?      ? 
1 1 1   -3   20   13 o   34.463   0.6004  1188.87   41.385   0.0000   0.0000  1188.87   41.385  ?   ?    34.463   0.6004      ?      ? 
1 1 1   -3   20   14 o   16.318   0.4959  266.503   16.185   0.0000   0.0000  266.503   16.185  ?   ?    16.318   0.4959      ?      ? 
1 1 1   -3   20   15 o   39.087   0.6476  1530.21   50.628   0.0000   0.0000  1530.21   50.628  ?   ?    39.087   0.6476      ?      ? 
1 1 1   -3   20   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   20   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   20   19 o   4.4587   1.0704   17.701   11.676   25.673   16.980   10.551   16.081   5.0300   1.5418   3.8875   1.4850 1.142477 2.140706 
1 1 1   -3   20   20 o   23.003   0.6690  534.335   30.640  572.363   42.466  493.039   44.252   23.867   0.8896   22.138   0.9995 1.729263 1.338033 
1 1 1   -3   20   21 o   28.917   0.7110  840.858   41.072  824.451   56.476  859.278   59.840   28.622   0.9866   29.213   1.0242 -0.5910664 1.422086 
1 1 1   -3   20   22 o   29.482   0.6017  866.943   33.675  893.831   57.941  853.228   41.382   29.803   0.9721   29.161   0.7095 0.6421890 1.203466 
1 1 1   -3   20   23 o   27.256   0.5529  734.338   26.753  771.394   52.098  721.067   31.178   27.691   0.9407   26.822   0.5812 0.8688889 1.105769 
1 1 1   -3   20   24 o   17.641   0.5541  323.392   16.961  290.946   32.870  335.166   19.800   16.995   0.9671   18.286   0.5414 -1.291782 1.108286 
1 1 1   -3   20   25 o   12.508   0.6389  170.858   13.197  133.554   26.359  183.337   15.245   11.494   1.1467   13.522   0.5637 -2.028729 1.277750 
1 1 1   -3   20   26 o   13.678   0.6103  201.924   14.172  161.651   27.413  216.614   16.556   12.656   1.0830   14.700   0.5631 -2.043434 1.220653 
1 1 1   -3   20   27 o   15.051   0.6148  248.840   15.611  188.678   29.950  271.282   18.292   13.656   1.0966   16.446   0.5561 -2.789716 1.229552 
1 1 1   -3   20   28 o   24.827   0.6089  623.156   29.185  612.953   47.779  629.228   36.861   24.639   0.9696   25.015   0.7368 -0.3754787 1.217749 
1 1 1   -3   20   29 o   21.110   0.6072  451.545   24.850  439.348   40.144  459.122   31.641   20.856   0.9624   21.364   0.7405 -0.5076122 1.214349 
1 1 1   -3   20   30 o   18.556   0.6195  350.193   22.309  334.600   35.768  360.121   28.540   18.194   0.9829   18.917   0.7544 -0.7226315 1.239038 
1 1 1   -3   20   31 o   28.853   0.6239  842.104   34.111  833.224   58.288  846.729   42.067   28.695   1.0157   29.010   0.7250 -0.3156891 1.247896 
1 1 1   -3   20   32 o   6.7816   1.0219   48.575   12.617   46.553   23.202   49.424   15.033   6.5828   1.7370   6.9803   1.0768 -0.3975277 2.043748 
1 1 1   -3   20   33 o   23.258   0.6181  553.053   27.040  526.387   46.404  566.761   33.272   22.787   1.0182   23.729   0.7011 -0.9426479 1.236239 
1 1 1   -3   20   34 o   9.3105   0.7900   87.484   14.711   0.0000   0.0000   87.484   14.711  ?   ?    9.3105   0.7900      ?      ? 
1 1 1   -3   20   35 f   13.900   0.6437  194.489   17.896   0.0000   0.0000  194.489   17.896  ?   ?    13.900   0.6437      ?      ? 
1 1 1   -3   20   36 o   10.883   0.7338  119.570   15.974   0.0000   0.0000  119.570   15.974  ?   ?    10.883   0.7338      ?      ? 
1 1 1   -3   20   37 o   7.3234   0.9630   50.890   13.259   79.835   23.345   37.106   16.110   8.7806   1.3293   5.8661   1.3938 2.914571 1.926048 
1 1 1   -3   20   38 o   15.741   0.6633  258.385   19.715  235.543   33.104  270.940   24.542   15.132   1.0938   16.350   0.7505 -1.218073 1.326512 
1 1 1   -3   20   39 o   6.2582   1.0727   45.038   13.386   30.925   22.890   52.373   16.503   5.4056   1.8045   7.1109   1.1604 -1.705354 2.145350 
1 1 1   -3   20   40 o   6.1161   0.9931   41.258   11.953   34.157   16.899   48.368   16.909   5.5562   1.4901   6.6761   1.3132 -1.119936 1.986133 
1 1 1   -3   20   41 o   16.133   0.5465  265.649   17.597  244.061   24.653  288.072   25.125   15.454   0.7976   16.812   0.7472 -1.357755 1.092965 
1 1 1   -3   20   42 o   5.9920   0.9502   40.222   11.808   59.011   16.585   20.909   16.815   7.5020   1.1054   4.4819   1.5458 3.020092 1.900371 
1 1 1   -3   20   43 o   9.1672   0.7084   88.056   12.985   85.368   18.179   90.855   18.555   9.0221   1.0075   9.3123   0.9962 -0.2902174 1.416846 
1 1 1   -3   20   44 o   10.945   0.6340  125.309   13.877  122.497   19.506  128.190   19.745   10.818   0.9016   11.072   0.8917 -0.2539177 1.268036 
1 1 1   -3   20   45 f   9.5345   0.6965   96.917   13.231  103.574   18.446   89.862   18.989   9.9027   0.9313   9.1664   1.0358 0.7363338 1.392952 
1 1 1   -3   20   46 o   3.0270   0.9232   1.7879   10.300   5.8221   14.167  -2.7355   15.002   3.2055   1.3346   2.8485   1.2761 0.3569536 1.846463 
1 1 1   -3   20   47 o   5.0767   1.0185   30.232   11.730   48.708   17.433   14.947   15.856   6.3442   1.4104   3.8092   1.4697 2.534977 2.037003 
1 1 1   -3   21    1 o   59.963   0.8554  3660.07   88.570  3713.47  102.524  3502.96  175.852   60.889   0.8419   59.037   1.4893 1.852448 1.710829 
1 1 1   -3   21    2 o   12.050   0.4865  148.161   9.9696  150.790   11.466  140.015   20.182   12.277   0.4670   11.823   0.8535 0.4536772 0.9729112 
1 1 1   -3   21    3 o   12.139   0.6161  149.390   14.664  184.132   20.811  115.128   20.667   13.560   0.7673   10.718   0.9641 2.842038 1.232183 
1 1 1   -3   21    4 o   16.618   0.5886  277.177   19.524  291.161   27.264  262.457   27.971   17.051   0.7995   16.186   0.8640 0.8643017 1.177196 
1 1 1   -3   21    5 o   21.979   0.6140  486.088   26.870  518.297   37.168  450.823   38.891   22.748   0.8170   21.211   0.9168 1.536739 1.227966 
1 1 1   -3   21    6 o   21.986   0.6216  487.671   27.144  530.222   37.431  440.478   39.420   23.008   0.8135   20.964   0.9402 2.043102 1.243219 
1 1 1   -3   21    7 f   62.572   1.0745  3943.30  134.296  4097.06  187.843  3782.55  192.075   63.832   1.4714   61.311   1.5664 2.521397 2.149084 
1 1 1   -3   21    8 o   31.171   0.6890  976.119   42.821  1006.25   58.854  942.228   62.419   31.686   0.9287   30.655   1.0181 1.031412 1.378032 
1 1 1   -3   21    9 o   24.219   0.6349  589.493   30.627  609.617   41.889  566.380   44.893   24.667   0.8491   23.771   0.9443 0.8961220 1.269892 
1 1 1   -3   21   10 o   14.807   0.6091  218.762   17.993  206.654   24.413  233.161   26.622   14.361   0.8500   15.253   0.8727 -0.8923998 1.218189 
1 1 1   -3   21   11 o   39.702   0.7870  1585.20   62.353  1634.02   86.245  1531.75   90.253   40.350   1.0687   39.054   1.1555 1.295033 1.573943 
1 1 1   -3   21   12 o   16.507   0.9077  273.310   29.967   0.0000   0.0000  273.310   29.967  ?   ?    16.507   0.9077      ?      ? 
1 1 1   -3   21   13 o   49.018   1.2931  2418.45  126.771   0.0000   0.0000  2418.45  126.771  ?   ?    49.018   1.2931      ?      ? 
1 1 1   -3   21   14 o   35.668   1.0802  1278.32   77.058   0.0000   0.0000  1278.32   77.058  ?   ?    35.668   1.0802      ?      ? 
1 1 1   -3   21   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   21   18 o   17.743   0.8086  316.040   28.695   0.0000   0.0000  316.040   28.695  ?   ?    17.743   0.8086      ?      ? 
1 1 1   -3   21   19 o   22.197   0.5304  493.572   23.546   0.0000   0.0000  493.572   23.546  ?   ?    22.197   0.5304      ?      ? 
1 1 1   -3   21   20 o   20.962   0.5450  440.282   22.848   0.0000   0.0000  440.282   22.848  ?   ?    20.962   0.5450      ?      ? 
1 1 1   -3   21   21 o   10.311   0.5984  106.569   12.340   0.0000   0.0000  106.569   12.340  ?   ?    10.311   0.5984      ?      ? 
1 1 1   -3   21   22 o   19.205   0.5390  369.600   20.701   0.0000   0.0000  369.600   20.701  ?   ?    19.205   0.5390      ?      ? 
1 1 1   -3   21   23 o   6.7994   0.7597   46.453   10.331   0.0000   0.0000   46.453   10.331  ?   ?    6.7994   0.7597      ?      ? 
1 1 1   -3   21   24 o   9.7794   0.6327   95.942   12.375   0.0000   0.0000   95.942   12.375  ?   ?    9.7794   0.6327      ?      ? 
1 1 1   -3   21   25 o   10.220   0.6358  102.144   11.235  111.180   22.963   99.300   12.883   10.492   1.0943   9.9476   0.6475 0.5445929 1.271501 
1 1 1   -3   21   26 o   19.556   0.5487  384.275   18.789  385.777   36.965  383.752   21.817   19.554   0.9452   19.559   0.5577 -0.5428314E-02 1.097498 
1 1 1   -3   21   27 o   25.997   0.5631  674.557   25.814  692.566   50.508  668.189   30.033   26.191   0.9642   25.804   0.5819 0.3865414 1.126245 
1 1 1   -3   21   28 o   21.315   0.5577  462.172   20.842  447.502   40.536  467.444   24.300   21.048   0.9629   21.583   0.5629 -0.5352421 1.115422 
1 1 1   -3   21   29 o   10.856   0.7442  124.401   15.275  101.133   24.657  138.894   19.459   9.9714   1.2364   11.740   0.8287 -1.768807 1.488422 
1 1 1   -3   21   30 o   17.124   0.6084  293.164   20.213  306.368   33.172  285.365   25.492   17.412   0.9526   16.837   0.7570 0.5750618 1.216736 
1 1 1   -3   21   31 o   12.339   0.7059  163.728   15.890  128.352   27.153  182.154   19.596   11.227   1.2093   13.452   0.7284 -2.224803 1.411703 
1 1 1   -3   21   32 o   21.097   0.6030  449.779   24.196  448.089   41.093  450.677   29.936   21.035   0.9768   21.159   0.7074 -0.1237354 1.206016 
1 1 1   -3   21   33 o   18.638   0.5998  346.271   21.374  367.368   36.435  335.201   26.392   19.039   0.9569   18.238   0.7236 0.8004475 1.199636 
1 1 1   -3   21   34 o   19.310   0.5951  374.966   22.982   0.0000   0.0000  374.966   22.982  ?   ?    19.310   0.5951      ?      ? 
1 1 1   -3   21   35 o   4.2295   1.3148   18.405   12.298   0.0000   0.0000   18.405   12.298  ?   ?    4.2295   1.3148      ?      ? 
1 1 1   -3   21   36 o   21.416   0.7322  463.501   31.361   0.0000   0.0000  463.501   31.361  ?   ?    21.416   0.7322      ?      ? 
1 1 1   -3   21   37 o   6.8218   1.0535   49.661   13.405   53.817   23.009   47.525   16.493   6.9799   1.6705   6.6636   1.2841 0.3162804 2.107044 
1 1 1   -3   21   38 o   13.563   0.6929  189.901   17.927  183.967   29.980  193.204   22.367   13.345   1.1232   13.782   0.8115 -0.4365282 1.385707 
1 1 1   -3   21   39 o   4.0663   1.0533   15.037   11.202   16.013   15.858   14.065   15.826   4.1349   1.4944   3.9977   1.4848 0.1372426 2.106586 
1 1 1   -3   21   40 o   11.275   0.6240  130.443   14.058  130.108   19.444  130.811   20.348   11.266   0.8629   11.284   0.9016 -0.1771069E-01 1.248036 
1 1 1   -3   21   41 o   3.0319   0.9309  -0.5195   10.487  -1.2271   15.092   0.1412   14.583   3.0229   1.3201   3.0408   1.3130 -0.1790023E-01 1.861896 
1 1 1   -3   21   42 o   9.9195   0.6711  102.434   13.313  100.450   18.743  104.454   18.912   9.8204   0.9543   10.019   0.9438 -0.1981573 1.342190 
1 1 1   -3   21   43 o   4.0618   1.0266   17.016   10.619   19.774   14.815   14.102   15.227   4.2624   1.4516   3.8612   1.4520 0.4011908 2.053146 
1 1 1   -3   21   44 o   16.413   0.5409  279.121   17.751  275.856   24.814  282.542   25.404   16.318   0.7603   16.508   0.7694 -0.1896629 1.081710 
1 1 1   -3   21   45 o   2.9817   0.9108   0.2618   10.233  -7.0870   14.469   7.6171   14.475   2.6249   1.2059   3.3384   1.3652 -0.7135561 1.821545 
1 1 1   -3   21   46 o   6.1939   1.0321   46.158   12.627   57.063   18.845   37.274   17.010   6.9021   1.4128   5.4856   1.5050 1.416524 2.064222 
1 1 1   -3   22    1 o   16.893   0.5238  314.174   14.621  341.630   16.963  234.856   28.832   18.478   0.4590   15.307   0.9418 3.170777 1.047677 
1 1 1   -3   22    2 o   8.3978   0.4999   67.290   7.3389   64.048   8.4231   77.505   14.954   8.0001   0.5264   8.7954   0.8501 -0.7952871 0.9998877 
1 1 1   -3   22    3 o   62.824   1.0743  3973.90  134.881  4114.19  189.563  3830.04  191.960   63.957   1.4819   61.691   1.5558 2.266273 2.148653 
1 1 1   -3   22    4 o   16.359   0.5952  268.890   19.417  287.347   27.156  249.584   27.773   16.937   0.8017   15.782   0.8799 1.154867 1.190343 
1 1 1   -3   22    5 o   60.344   1.0487  3671.90  126.269  3897.60  176.783  3436.84  180.414   62.257   1.4198   58.432   1.5438 3.825211 2.097413 
1 1 1   -3   22    6 o   55.193   1.3513  3062.67  149.170  3062.67  149.170   0.0000   0.0000   55.193   1.3513  ?   ?       ?      ? 
1 1 1   -3   22    7 o   11.821   0.6292  140.145   14.849  129.717   20.854  150.869   21.149   11.374   0.9168   12.268   0.8619 -0.8942213 1.258331 
1 1 1   -3   22    8 o   21.943   0.6214  485.424   27.093  511.883   36.930  454.588   39.868   22.598   0.8171   21.288   0.9364 1.310076 1.242779 
1 1 1   -3   22    9 o   38.965   0.7714  1524.76   60.049  1517.13   82.871  1533.20   87.134   38.867   1.0661   39.064   1.1153 -0.1973801 1.542856 
1 1 1   -3   22   10 o   26.269   0.6534  694.203   34.182  715.549   46.682  669.529   50.189   26.710   0.8739   25.827   0.9716 0.8822994 1.306795 
1 1 1   -3   22   11 o   23.522   0.6430  558.616   30.046  595.969   41.113  515.797   44.019   24.377   0.8433   22.668   0.9710 1.709515 1.286032 
1 1 1   -3   22   12 o   27.225   0.9700  744.214   52.816   0.0000   0.0000  744.214   52.816  ?   ?    27.225   0.9700      ?      ? 
1 1 1   -3   22   13 o   40.875   1.1601  1681.24   94.839   0.0000   0.0000  1681.24   94.839  ?   ?    40.875   1.1601      ?      ? 
1 1 1   -3   22   14 o   16.587   0.9162  276.302   30.394   0.0000   0.0000  276.302   30.394  ?   ?    16.587   0.9162      ?      ? 
1 1 1   -3   22   15 o   26.322   0.5542  689.364   27.816  714.433   47.462  676.249   34.330   26.670   0.8898   25.973   0.6609 0.6969032 1.108383 
1 1 1   -3   22   16 o   24.303   0.5399  581.159   25.050  630.746   43.073  555.817   30.792   25.060   0.8594   23.546   0.6539 1.513830 1.079880 
1 1 1   -3   22   17 o   32.731   0.6085  1056.45   38.057  1142.92   65.261  1011.89   46.848   33.707   0.9681   31.755   0.7376 1.951385 1.217079 
1 1 1   -3   22   18 o   16.670   0.5253  277.891   15.029  280.914   30.527  276.924   17.266   16.714   0.9132   16.626   0.5193 0.8763313E-01 1.050548 
1 1 1   -3   22   19 o   47.731   0.7212  2289.14   60.275  2303.53  118.629  2284.14   69.981   47.754   1.2421   47.708   0.7334 0.4534531E-01 1.442466 
1 1 1   -3   22   20 o   18.564   0.5402  353.589   17.227  331.216   34.270  361.153   19.927   18.143   0.9445   18.986   0.5248 -0.8429031 1.080464 
1 1 1   -3   22   21 o   23.402   0.5853  569.307   25.453  497.467   43.627  606.378   31.339   22.219   0.9817   24.585   0.6374 -2.366131 1.170500 
1 1 1   -3   22   22 o   26.146   0.5642  685.453   29.505   0.0000   0.0000  685.453   29.505  ?   ?    26.146   0.5642      ?      ? 
1 1 1   -3   22   23 o   14.603   0.5489  213.744   16.030   0.0000   0.0000  213.744   16.030  ?   ?    14.603   0.5489      ?      ? 
1 1 1   -3   22   24 o   18.066   0.5477  327.268   19.791   0.0000   0.0000  327.268   19.791  ?   ?    18.066   0.5477      ?      ? 
1 1 1   -3   22   25 o   33.376   0.6196  1118.32   41.359   0.0000   0.0000  1118.32   41.359  ?   ?    33.376   0.6196      ?      ? 
1 1 1   -3   22   26 o   20.713   0.5586  430.467   23.139   0.0000   0.0000  430.467   23.139  ?   ?    20.713   0.5586      ?      ? 
1 1 1   -3   22   27 o   17.376   0.5662  303.004   19.677   0.0000   0.0000  303.004   19.677  ?   ?    17.376   0.5662      ?      ? 
1 1 1   -3   22   28 o   6.3815   0.8718   41.073   11.126   0.0000   0.0000   41.073   11.126  ?   ?    6.3815   0.8718      ?      ? 
1 1 1   -3   22   29 o   23.997   0.7456  579.578   35.783   0.0000   0.0000  579.578   35.783  ?   ?    23.997   0.7456      ?      ? 
1 1 1   -3   22   30 o   28.793   0.7707  835.343   44.383   0.0000   0.0000  835.343   44.383  ?   ?    28.793   0.7707      ?      ? 
1 1 1   -3   22   31 f   33.916   0.6762  1177.75   43.774  1117.69   72.811  1211.75   54.780   33.166   1.0977   34.666   0.7901 -1.499702 1.352451 
1 1 1   -3   22   32 o   24.197   0.6151  598.906   28.159  570.523   47.770  614.020   34.860   23.707   1.0075   24.688   0.7060 -0.9811211 1.230280 
1 1 1   -3   22   33 o   10.893   0.8311  119.967   18.107   0.0000   0.0000  119.967   18.107  ?   ?    10.893   0.8311      ?      ? 
1 1 1   -3   22   34 o   8.4705   0.8196   72.594   13.885   0.0000   0.0000   72.594   13.885  ?   ?    8.4705   0.8196      ?      ? 
1 1 1   -3   22   35 o   27.627   0.6092  768.857   33.661   0.0000   0.0000  768.857   33.661  ?   ?    27.627   0.6092      ?      ? 
1 1 1   -3   22   36 o   15.316   0.6588  235.487   19.286  252.622   32.946  226.554   23.788   15.692   1.0498   14.941   0.7961 0.7511024 1.317522 
1 1 1   -3   22   37 o   4.2585   1.1062   11.877   12.279   28.687   21.143   3.3218   15.083   5.2242   1.7338   3.2928   1.3745 1.931472 2.212498 
1 1 1   -3   22   38 o   12.077   0.7153  150.196   16.521  151.051   27.744  149.726   20.564   12.050   1.1512   12.104   0.8494 -0.5425072E-01 1.430678 
1 1 1   -3   22   39 f   14.541   0.5582  215.805   16.217  203.075   22.755  228.943   23.117   14.099   0.8070   14.983   0.7714 -0.8847380 1.116401 
1 1 1   -3   22   40 o   14.101   0.5651  203.653   15.935  203.596   22.338  203.712   22.740   14.102   0.7920   14.100   0.8063 0.1977921E-02 1.130237 
1 1 1   -3   22   41 o   21.451   0.5216  471.715   22.350  493.150   31.414  449.744   31.805   21.960   0.7153   20.942   0.7594 1.018091 1.043169 
1 1 1   -3   22   42 o   3.0202   0.9160  -0.7612   10.400   8.5508   14.588 -10.3846   14.830   3.4637   1.3871   2.5767   1.1968 0.8870194 1.832035 
1 1 1   -3   22   43 o   3.1131   0.9425   2.3736   10.460   1.4135   15.103   3.2587   14.501   3.0914   1.3355   3.1349   1.3303 -0.4351735E-01 1.884998 
1 1 1   -3   22   44 o   4.9941   1.0345   29.713   10.999   29.028   15.545   30.399   15.564   4.9376   1.4670   5.0505   1.4590 -0.1129193 2.068990 
1 1 1   -3   22   45 o   3.5494   0.9518   9.0104   10.401  -4.6560   14.756   22.501   14.661   2.7324   1.2409   4.3664   1.4435 -1.634016 1.903593 
1 1 1   -3   23    1 o   25.486   0.5585  695.295   23.895  738.410   27.678  569.147   47.344   27.160   0.5095   23.812   0.9941 3.348196 1.117093 
1 1 1   -3   23    2 f   8.5556   0.5199   73.845   7.5585   74.296   8.6635   72.408   15.466   8.6154   0.5028   8.4958   0.9102 0.1195393 1.039854 
1 1 1   -3   23    3 o   25.378   0.6398  648.723   32.340  696.586   44.977  597.492   46.533   26.356   0.8533   24.401   0.9535 1.955038 1.279542 
1 1 1   -3   23    4 o   31.588   0.6935  1003.62   43.717  1043.43   60.639  960.536   63.084   32.247   0.9402   30.930   1.0198 1.316761 1.387083 
1 1 1   -3   23    5 o   15.354   0.6004  236.991   18.392  248.578   25.562  224.553   26.482   15.746   0.8117   14.962   0.8850 0.7839212 1.200852 
1 1 1   -3   23    6 o   15.134   0.5981  229.578   18.088  227.013   25.024  232.384   26.175   15.046   0.8316   15.222   0.8598 -0.1754827 1.196148 
1 1 1   -3   23    7 o   8.7225   1.0250   76.411   17.881   76.411   17.881   0.0000   0.0000   8.7225   1.0250  ?   ?       ?      ? 
1 1 1   -3   23    8 o   36.537   0.7584  1348.65   55.117  1448.00   76.099  1239.03   79.936   37.971   1.0021   35.103   1.1386 2.868412 1.516747 
1 1 1   -3   23    9 o   22.908   0.6221  526.015   28.421  519.244   38.662  533.975   41.921   22.750   0.8497   23.065   0.9087 -0.3151226 1.244113 
1 1 1   -3   23   10 o   63.513   1.0888  4079.04  138.260  4068.88  193.021  4089.75  198.138   63.441   1.5213   63.586   1.5580 -0.1456299 2.177549 
1 1 1   -3   23   11 o   24.732   0.6473  616.561   31.849  640.424   43.396  588.702   46.889   25.259   0.8590   24.205   0.9686 1.053780 1.294622 
1 1 1   -3   23   12 o   36.795   1.0971  1362.78   80.737   0.0000   0.0000  1362.78   80.737  ?   ?    36.795   1.0971      ?      ? 
1 1 1   -3   23   13 o   13.598   0.9348  185.844   25.422   0.0000   0.0000  185.844   25.422  ?   ?    13.598   0.9348      ?      ? 
1 1 1   -3   23   14 o   31.417   1.0314  993.447   64.807   0.0000   0.0000  993.447   64.807  ?   ?    31.417   1.0314      ?      ? 
1 1 1   -3   23   15 o   10.518   0.6126  108.399   12.631  124.996   20.460   98.178   16.056   11.149   0.9175   9.8872   0.8120 1.262310 1.225226 
1 1 1   -3   23   16 o   17.663   0.5484  327.110   17.656  278.000   31.081  350.506   21.453   16.624   0.9348   18.701   0.5736 -2.076609 1.096738 
1 1 1   -3   23   17 o   18.731   0.5326  350.706   18.616  356.174   33.016  348.158   22.541   18.825   0.8769   18.637   0.6048 0.1884975 1.065232 
1 1 1   -3   23   18 o   14.729   0.5258  215.645   13.121  221.780   27.276  213.798   14.967   14.849   0.9185   14.608   0.5123 0.2402782 1.051671 
1 1 1   -3   23   19 o   36.772   0.6300  1378.28   40.443  1324.04   79.025  1397.53   47.074   36.219   1.0909   37.326   0.6306 -1.106632 1.260080 
1 1 1   -3   23   20 o   14.562   0.5546  213.775   13.832  211.902   28.040  214.377   15.901   14.500   0.9669   14.623   0.5437 -0.1235800 1.109291 
1 1 1   -3   23   21 o   15.590   0.5954  268.420   15.213  201.992   30.367  290.679   17.578   14.149   1.0731   17.032   0.5160 -2.882568 1.190727 
1 1 1   -3   23   22 o   30.137   0.6259  941.393   35.234  834.518   60.068  997.455   43.505   28.755   1.0445   31.519   0.6901 -2.763571 1.251883 
1 1 1   -3   23   23 o   18.854   0.5572  371.467   18.009  330.676   35.415  385.693   20.915   18.098   0.9784   19.611   0.5332 -1.513323 1.114310 
1 1 1   -3   23   24 o   13.353   0.5617  176.767   13.095  185.032   26.136  173.998   15.131   13.538   0.9653   13.168   0.5745 0.3693991 1.123342 
1 1 1   -3   23   25 o   14.986   0.5607  227.541   14.532  223.203   28.952  229.002   16.802   14.864   0.9739   15.108   0.5561 -0.2437048 1.121494 
1 1 1   -3   23   26 o   7.3097   0.8993   64.721   10.046   40.453   21.036   71.891   11.434   6.1620   1.6667   8.4575   0.6760 -2.295479 1.798539 
1 1 1   -3   23   27 o   3.9712   1.0045   12.693   8.5843   16.663   19.056   11.682   9.6152   4.4497   1.6335   3.4926   1.1695 0.9571106 2.008977 
1 1 1   -3   23   28 o   8.6611   0.7390   74.715   10.998   78.506   22.477   73.522   12.611   8.7753   1.2807   8.5469   0.7377 0.2283735 1.477982 
1 1 1   -3   23   29 o   4.9656   1.4067   25.970   14.606   0.0000   0.0000   25.970   14.606  ?   ?    4.9656   1.4067      ?      ? 
1 1 1   -3   23   30 o   24.058   0.7501  583.161   36.093   0.0000   0.0000  583.161   36.093  ?   ?    24.058   0.7501      ?      ? 
1 1 1   -3   23   31 o   14.973   0.8005  226.385   23.972   0.0000   0.0000  226.385   23.972  ?   ?    14.973   0.8005      ?      ? 
1 1 1   -3   23   32 o   21.546   0.7093  467.999   30.564   0.0000   0.0000  467.999   30.564  ?   ?    21.546   0.7093      ?      ? 
1 1 1   -3   23   33 o   18.471   0.7110  344.239   26.265   0.0000   0.0000  344.239   26.265  ?   ?    18.471   0.7110      ?      ? 
1 1 1   -3   23   34 o   25.369   0.7231  650.308   36.690   0.0000   0.0000  650.308   36.690  ?   ?    25.369   0.7231      ?      ? 
1 1 1   -3   23   35 o   4.8702   1.3419   25.515   13.489   0.0000   0.0000   25.515   13.489  ?   ?    4.8702   1.3419      ?      ? 
1 1 1   -3   23   36 o   28.809   0.7543  842.239   43.463   0.0000   0.0000  842.239   43.463  ?   ?    28.809   0.7543      ?      ? 
1 1 1   -3   23   37 o   4.1525   1.4610   16.759   15.057   0.0000   0.0000   16.759   15.057  ?   ?    4.1525   1.4610      ?      ? 
1 1 1   -3   23   38 o   18.178   0.7460  336.548   27.123   0.0000   0.0000  336.548   27.123  ?   ?    18.178   0.7460      ?      ? 
1 1 1   -3   23   39 o   10.495   0.7430  110.838   15.064  129.775   25.484  100.666   18.676   11.122   1.1457   9.8692   0.9462 1.252611 1.485902 
1 1 1   -3   23   40 o   14.082   0.5595  204.507   15.647  177.245   22.106  231.877   22.150   13.113   0.8429   15.052   0.7358 -1.939018 1.118900 
1 1 1   -3   23   41 o   6.1006   0.9511   42.439   11.352   33.931   16.069   50.913   16.038   5.4215   1.4527   6.7798   1.2280 -1.358356 1.902128 
1 1 1   -3   23   42 o   10.288   0.6373  111.123   13.091  104.651   18.612  117.459   18.416   9.9740   0.9330   10.602   0.8685 -0.6277037 1.274694 
1 1 1   -3   23   43 o   2.7908   0.8669  -4.8880   9.9535   7.5780   14.268 -16.7064   13.892   3.3350   1.3587   2.2467   1.0770 1.088223 1.733758 
1 1 1   -3   23   44 o   4.5137   1.0136   23.637   10.821   13.964   15.311   33.291   15.296   3.7648   1.4465   5.2625   1.4203 -1.497689 2.027197 
1 1 1   -3   23   45 o   3.9189   1.0293   16.967   10.750   17.844   15.508   16.157   14.914   3.9855   1.4719   3.8524   1.4393 0.1331728 2.058653 
1 1 1   -3   24    1 o   12.300   0.4846  145.973   10.250  140.900   11.701  162.710   21.252   11.864   0.4931   12.736   0.8343 -0.8721256 0.9691738 
1 1 1   -3   24    2 o   33.062   0.5830  1091.67   33.291  1086.99   38.354  1105.98   67.045   32.944   0.5821   33.179   1.0103 -0.2350883 1.166039 
1 1 1   -3   24    3 o   29.009   0.6714  845.188   38.915  848.417   53.890  841.668   56.255   29.070   0.9269   28.948   0.9716 0.1215134 1.342852 
1 1 1   -3   24    4 o   32.196   0.7005  1041.26   45.057  1038.62   62.201  1044.16   65.357   32.157   0.9671   32.236   1.0137 -0.7862091E-01 1.401085 
1 1 1   -3   24    5 o   43.299   0.8240  1888.05   71.295  1911.31   99.092  1863.08  102.654   43.582   1.1368   43.015   1.1932 0.5669289 1.648088 
1 1 1   -3   24    6 o   41.760   0.8158  1762.03   67.884  1871.27   94.116  1643.57   98.006   43.129   1.0911   40.392   1.2132 2.737442 1.631668 
1 1 1   -3   24    7 o   35.477   0.7375  1267.15   52.225  1289.88   72.042  1241.99   75.816   35.820   1.0056   35.135   1.0789 0.6852417 1.474903 
1 1 1   -3   24    8 o   9.7776   0.6820   96.229   13.310  102.787   18.783   89.614   18.865   10.115   0.9285   9.4407   0.9991 0.6738310 1.363952 
1 1 1   -3   24    9 o   41.310   0.8068  1721.82   66.518  1766.33   91.864  1672.77   96.444   41.884   1.0966   40.737   1.1838 1.147331 1.613656 
1 1 1   -3   24   10 o   2.8941   0.8582   0.2617   8.6100   5.5830   11.965  -5.4538   12.400   3.1918   1.2633   2.5965   1.1619 0.5952997 1.716351 
1 1 1   -3   24   11 o   33.695   1.0542  1143.20   71.041   0.0000   0.0000  1143.20   71.041  ?   ?    33.695   1.0542      ?      ? 
1 1 1   -3   24   12 o   9.8969   1.0033   98.590   19.858   0.0000   0.0000   98.590   19.858  ?   ?    9.8969   1.0033      ?      ? 
1 1 1   -3   24   13 o   33.287   1.0552  1116.34   70.251   0.0000   0.0000  1116.34   70.251  ?   ?    33.287   1.0552      ?      ? 
1 1 1   -3   24   14 o   21.261   0.8615  454.231   36.632  454.231   36.632   0.0000   0.0000   21.261   0.8615  ?   ?       ?      ? 
1 1 1   -3   24   15 o   42.575   1.1450  1828.43   97.500  1828.43   97.500   0.0000   0.0000   42.575   1.1450  ?   ?       ?      ? 
1 1 1   -3   24   16 o   18.025   0.5379  318.730   17.943  346.093   32.820  307.065   21.429   18.551   0.8846   17.500   0.6123 1.051645 1.075811 
1 1 1   -3   24   17 o   22.601   0.5130  507.079   20.364  525.229   40.188  500.808   23.622   22.847   0.8795   22.354   0.5284 0.4936466 1.025983 
1 1 1   -3   24   18 o   21.923   0.5092  471.908   19.591  505.396   39.019  460.621   22.653   22.410   0.8706   21.437   0.5284 0.9726830 1.018388 
1 1 1   -3   24   19 o   15.925   0.5132  245.483   14.221  273.416   28.953  236.602   16.326   16.486   0.8781   15.365   0.5313 1.120775 1.026319 
1 1 1   -3   24   20 f   14.979   0.5475  226.686   14.002  223.155   28.461  227.814   16.083   14.882   0.9562   15.076   0.5334 -0.1933670 1.094902 
1 1 1   -3   24   21 o   28.993   0.5723  850.413   29.006  836.898   56.904  855.157   33.715   28.791   0.9882   29.195   0.5774 -0.4039421 1.144537 
1 1 1   -3   24   22 o   17.659   0.5153  296.265   16.277  352.483   32.176  276.930   18.870   18.704   0.8601   16.614   0.5679 2.090252 1.030678 
1 1 1   -3   24   23 o   20.230   0.5517  422.963   19.399  389.264   37.720  435.082   22.620   19.633   0.9606   20.826   0.5431 -1.192425 1.103480 
1 1 1   -3   24   24 o   21.788   0.5504  484.009   21.099  464.786   40.731  491.059   24.666   21.453   0.9493   22.122   0.5575 -0.6691570 1.100899 
1 1 1   -3   24   25 o   13.974   0.6184  214.254   14.521  164.251   28.114  232.447   16.958   12.729   1.1043   15.220   0.5571 -2.490694 1.236900 
1 1 1   -3   24   26 o   9.3896   0.7265   95.426   11.232   78.180   22.814  100.944   12.904   8.7561   1.3027   10.023   0.6437 -1.266901 1.453090 
1 1 1   -3   24   27 o   18.125   0.5672  336.762   17.823  319.584   35.066  342.746   20.696   17.771   0.9866   18.478   0.5600 -0.7066822 1.134451 
1 1 1   -3   24   28 o   18.870   0.5766  370.592   18.712  336.627   36.810  382.426   21.728   18.225   1.0099   19.516   0.5567 -1.291002 1.153165 
1 1 1   -3   24   29 o   3.9491   0.9342   15.986   9.1230  -6.2174   19.889   21.903   10.267   3.3465   1.4862   4.5516   1.1324 -1.205131 1.868450 
1 1 1   -3   24   30 o   10.982   0.7427  123.002   15.674  121.370   25.938  123.940   19.672   10.898   1.1901   11.065   0.8889 -0.1674452 1.485385 
1 1 1   -3   24   31 o   21.600   0.6183  470.545   25.870  479.950   42.373  464.956   32.665   21.739   0.9746   21.461   0.7610 0.2779770 1.236512 
1 1 1   -3   24   32 o   20.686   1.1207  437.596   46.366   0.0000   0.0000  437.596   46.366  ?   ?    20.686   1.1207      ?      ? 
1 1 1   -3   24   33 f   16.441   0.7239  273.214   23.802   0.0000   0.0000  273.214   23.802  ?   ?    16.441   0.7239      ?      ? 
1 1 1   -3   24   34 f   20.200   0.7113  412.983   28.736   0.0000   0.0000  412.983   28.736  ?   ?    20.200   0.7113      ?      ? 
1 1 1   -3   24   35 o   5.6530   1.0399   28.850   11.435   55.038   21.329   18.287   13.546   7.0771   1.5499   4.2289   1.3871 2.848229 2.079893 
1 1 1   -3   24   36 o   3.0984   1.2745   4.0275   12.706   0.0000   0.0000   4.0275   12.706  ?   ?    3.0984   1.2745      ?      ? 
1 1 1   -3   24   37 o   3.6132   1.3411   11.324   12.907   0.0000   0.0000   11.324   12.907  ?   ?    3.6132   1.3411      ?      ? 
1 1 1   -3   24   38 f   9.5550   0.8574   93.813   16.386   0.0000   0.0000   93.813   16.386  ?   ?    9.5550   0.8574      ?      ? 
1 1 1   -3   24   39 o   15.876   0.7227  257.728   22.947   0.0000   0.0000  257.728   22.947  ?   ?    15.876   0.7227      ?      ? 
1 1 1   -3   24   40 o   2.1538   1.0196 -12.2268   11.671   0.0000   0.0000 -12.2268   11.671  ?   ?    2.1538   1.0196      ?      ? 
1 1 1   -3   24   41 o   6.9731   1.0556   51.835   14.722   0.0000   0.0000   51.835   14.722  ?   ?    6.9731   1.0556      ?      ? 
1 1 1   -3   24   42 o   5.0004   1.3342   29.061   13.591   0.0000   0.0000   29.061   13.591  ?   ?    5.0004   1.3342      ?      ? 
1 1 1   -3   24   43 o   2.7918   1.2012   1.6596   12.118   0.0000   0.0000   1.6596   12.118  ?   ?    2.7918   1.2012      ?      ? 
1 1 1   -3   24   44 o   5.6188   1.2695   37.280   13.929   0.0000   0.0000   37.280   13.929  ?   ?    5.6188   1.2695      ?      ? 
1 1 1   -3   25    1 o   23.074   0.5108  533.226   23.574  533.226   23.574   0.0000   0.0000   23.074   0.5108  ?   ?       ?      ? 
1 1 1   -3   25    2 o   6.0963   0.5626   37.233   6.8599   37.233   6.8599   0.0000   0.0000   6.0963   0.5626  ?   ?       ?      ? 
1 1 1   -3   25    3 o   44.796   1.1814  2023.13  105.849  2023.13  105.849   0.0000   0.0000   44.796   1.1814  ?   ?       ?      ? 
1 1 1   -3   25    4 o   15.417   0.8278  238.658   25.525  238.658   25.525   0.0000   0.0000   15.417   0.8278  ?   ?       ?      ? 
1 1 1   -3   25    5 o   52.997   1.3210  2838.36  140.024  2838.36  140.024   0.0000   0.0000   52.997   1.3210  ?   ?       ?      ? 
1 1 1   -3   25    6 o   31.641   0.9589  1006.87   60.684  1006.87   60.684   0.0000   0.0000   31.641   0.9589  ?   ?       ?      ? 
1 1 1   -3   25    7 o   24.754   0.6469  616.767   31.888  624.646   43.286  607.416   47.154   24.933   0.8680   24.574   0.9594 0.3592548 1.293820 
1 1 1   -3   25    8 o   27.603   0.6646  763.842   36.605  732.000   49.724  801.515   54.085   26.980   0.9215   28.226   0.9581 -1.245724 1.329286 
1 1 1   -3   25    9 o   38.258   0.7680  1471.56   58.684  1399.80   80.548  1552.74   85.673   37.268   1.0807   39.248   1.0914 -1.980179 1.535917 
1 1 1   -3   25   10 o   36.693   0.7526  1353.37   55.136  1304.46   75.340  1409.78   80.905   35.985   1.0468   37.400   1.0816 -1.415195 1.505223 
1 1 1   -3   25   11 o   32.932   1.0471  1092.35   68.970   0.0000   0.0000  1092.35   68.970  ?   ?    32.932   1.0471      ?      ? 
1 1 1   -3   25   12 o   34.382   1.0717  1191.14   73.695   0.0000   0.0000  1191.14   73.695  ?   ?    34.382   1.0717      ?      ? 
1 1 1   -3   25   13 o   31.613   1.0377  1007.03   65.612   0.0000   0.0000  1007.03   65.612  ?   ?    31.613   1.0377      ?      ? 
1 1 1   -3   25   14 o   31.409   0.9680  993.665   60.806  993.665   60.806   0.0000   0.0000   31.409   0.9680  ?   ?       ?      ? 
1 1 1   -3   25   15 o   38.880   1.0845  1526.47   84.332  1526.47   84.332   0.0000   0.0000   38.880   1.0845  ?   ?       ?      ? 
1 1 1   -3   25   16 o   20.489   0.9452  422.897   38.733  422.897   38.733   0.0000   0.0000   20.489   0.9452  ?   ?       ?      ? 
1 1 1   -3   25   17 o   21.019   0.5009  415.038   18.502  504.004   37.790  386.988   21.219   22.388   0.8440   19.650   0.5399 2.738564 1.001884 
1 1 1   -3   25   18 o   6.6078   0.6970   36.800   7.3166   56.850   18.077   32.872   8.0013   7.4941   1.2061   5.7216   0.6992 1.772462 1.394096 
1 1 1   -3   25   19 o   13.432   0.5617  189.413   12.478  167.489   25.783  196.118   14.259   12.878   1.0010   13.986   0.5097 -1.108046 1.123342 
1 1 1   -3   25   20 o   37.687   0.6292  1424.95   41.707  1446.17   81.668  1417.47   48.509   37.805   1.0801   37.570   0.6456 0.2353325 1.258351 
1 1 1   -3   25   21 o   6.2364   0.8473   40.117   8.2336   40.408   18.791   40.048   9.1597   6.1619   1.5314   6.3108   0.7257 -0.1488905 1.694667 
1 1 1   -3   25   22 o   18.833   0.5343  350.709   17.482  369.518   35.218  344.559   20.138   19.134   0.9203   18.532   0.5433 0.6019745 1.068694 
1 1 1   -3   25   23 o   16.593   0.5438  273.902   15.702  283.794   31.417  270.608   18.128   16.764   0.9370   16.422   0.5519 0.3419647 1.087505 
1 1 1   -3   25   24 o   6.0004   0.9446   45.143   9.5432   21.613   21.270   51.074   10.678   4.8772   1.7343   7.1237   0.7495 -2.246518 1.889287 
1 1 1   -3   25   25 o   21.123   0.5476  449.651   20.375  448.738   39.651  449.978   23.750   21.073   0.9408   21.173   0.5609 -0.1001778 1.095296 
1 1 1   -3   25   26 o   27.265   0.5742  754.164   27.583  740.245   53.419  759.224   32.209   27.038   0.9879   27.493   0.5858 -0.4556274 1.148482 
1 1 1   -3   25   27 o   25.689   0.5849  686.930   26.113  622.757   50.544  710.295   30.498   24.784   1.0197   26.593   0.5734 -1.809235 1.169875 
1 1 1   -3   25   28 o   31.717   0.6126  1030.52   34.009  988.703   66.098  1045.58   39.662   31.188   1.0597   32.246   0.6150 -1.058439 1.225206 
1 1 1   -3   25   29 o   21.665   0.5839  491.911   21.845  439.081   42.491  510.892   25.469   20.784   1.0222   22.546   0.5648 -1.762093 1.167837 
1 1 1   -3   25   30 o   27.231   0.6302  749.577   33.124  758.863   54.626  744.177   41.657   27.318   0.9998   27.145   0.7673 0.1727695 1.260325 
1 1 1   -3   25   31 o   9.0886   0.8517   87.743   14.532   75.339   24.203   94.736   18.173   8.5227   1.4199   9.6546   0.9411 -1.131986 1.703497 
1 1 1   -3   25   32 o   8.5001   1.0341   73.921   17.579   0.0000   0.0000   73.921   17.579  ?   ?    8.5001   1.0341      ?      ? 
1 1 1   -3   25   33 o   8.6837   0.9308   77.002   16.166   0.0000   0.0000   77.002   16.166  ?   ?    8.6837   0.9308      ?      ? 
1 1 1   -3   25   34 o   3.9362   1.1138   8.8340   11.541   14.608   24.051   7.1066   13.155   4.5226   1.7907   3.3498   1.3250 1.172850 2.227632 
1 1 1   -3   25   35 o   15.395   0.6934  245.407   21.193  229.837   31.265  258.642   28.826   14.909   1.0485   15.881   0.9076 -0.9724016 1.386771 
1 1 1   -3   25   36 o   4.7251   1.0779   19.663   11.072   36.992   20.381   12.408   13.188   5.7380   1.6730   3.7122   1.3595 2.025795 2.155721 
1 1 1   -3   25   37 o   7.4060   0.7391   56.614   10.876   61.470   16.558   52.928   14.424   7.6732   1.0789   7.1387   1.0103 0.5344858 1.478103 
1 1 1   -3   25   38 o   6.9963   0.8426   54.869   10.973   43.125   17.143   63.020   14.283   6.1952   1.4147   7.7973   0.9159 -1.602126 1.685282 
1 1 1   -3   25   39 o   8.6762   0.6712   78.938   11.600   79.265   17.195   78.665   15.714   8.6744   0.9912   8.6780   0.9054 -0.3630638E-02 1.342432 
1 1 1   -3   25   40 o   9.1447   0.6541   86.874   11.846  105.591   17.700   71.691   15.943   10.048   0.8808   8.2418   0.9672 1.805677 1.308167 
1 1 1   -3   25   41 o   7.1823   0.8162   55.759   11.083   78.742   16.875   38.327   14.697   8.5945   0.9817   5.7701   1.3042 2.824350 1.632376 
1 1 1   -3   25   42 o   11.938   0.5832  149.354   13.881  159.273   20.668  141.202   18.736   12.286   0.8411   11.591   0.8082 0.6946278 1.166471 
1 1 1   -3   25   43 o   4.9855   0.8490   25.218   10.193   54.246   15.630   3.7345   13.446   6.9771   1.1201   2.9939   1.2761 3.983216 1.697934 
1 1 1   -3   26    1 o   18.834   0.4954  351.442   16.040  347.274   18.404  364.612   32.715   18.620   0.4942   19.048   0.8588 -0.4275513 0.9908114 
1 1 1   -3   26    2 o   19.128   0.4999  360.247   16.387  353.987   18.749  380.503   33.726   18.799   0.4987   19.457   0.8667 -0.6585140 0.9998982 
1 1 1   -3   26    3 o   39.531   0.7848  1574.47   62.024  1526.70   86.348  1625.39   89.148   38.912   1.1095   40.150   1.1102 -1.237869 1.569574 
1 1 1   -3   26    4 o   10.384   0.8768  108.376   18.210  108.376   18.210   0.0000   0.0000   10.384   0.8768  ?   ?       ?      ? 
1 1 1   -3   26    5 o   3.7386   1.3254   12.265   12.414   12.265   12.414   0.0000   0.0000   3.7386   1.3254  ?   ?       ?      ? 
1 1 1   -3   26    6 o   21.641   0.8460  470.517   36.617  470.517   36.617   0.0000   0.0000   21.641   0.8460  ?   ?       ?      ? 
1 1 1   -3   26    7 o   17.312   0.8262  301.053   28.605  301.053   28.605   0.0000   0.0000   17.312   0.8262  ?   ?       ?      ? 
1 1 1   -3   26    8 f   17.697   0.8328  314.649   29.478  314.649   29.478   0.0000   0.0000   17.697   0.8328  ?   ?       ?      ? 
1 1 1   -3   26    9 o   46.892   1.2103  2221.56  113.503  2221.56  113.503   0.0000   0.0000   46.892   1.2103  ?   ?       ?      ? 
1 1 1   -3   26   10 o   31.952   0.9646  1028.04   61.639  1028.04   61.639   0.0000   0.0000   31.952   0.9646  ?   ?       ?      ? 
1 1 1   -3   26   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   26   12 o   37.959   1.1392  1456.54   86.484   0.0000   0.0000  1456.54   86.484  ?   ?    37.959   1.1392      ?      ? 
1 1 1   -3   26   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   26   14 o   29.878   0.9481  898.930   56.655  898.930   56.655   0.0000   0.0000   29.878   0.9481  ?   ?       ?      ? 
1 1 1   -3   26   15 o   30.396   0.9592  930.701   58.310  930.701   58.310   0.0000   0.0000   30.396   0.9592  ?   ?       ?      ? 
1 1 1   -3   26   16 o   6.7363   1.7382   48.364   23.574   48.364   23.574   0.0000   0.0000   6.7363   1.7382  ?   ?       ?      ? 
1 1 1   -3   26   17 o   21.420   0.6799  463.218   29.117  473.816   41.025  452.461   41.333   21.670   0.9466   21.170   0.9762 0.4999771 1.359797 
1 1 1   -3   26   18 o   26.223   0.5256  658.568   24.563  764.842   48.598  622.103   28.467   27.546   0.8821   24.900   0.5716 2.645979 1.051134 
1 1 1   -3   26   19 o   5.4070   0.8546   28.211   7.1395   33.318   17.744   27.225   7.7986   5.6119   1.5361   5.2022   0.7495 0.4096661 1.709214 
1 1 1   -3   26   20 o   19.617   0.5439  403.853   18.144  355.577   35.994  420.300   21.009   18.762   0.9592   20.472   0.5131 -1.709248 1.087834 
1 1 1   -3   26   21 o   40.295   0.6713  1669.51   46.998  1579.42   92.047  1701.28   54.659   39.444   1.1668   41.146   0.6642 -1.701656 1.342619 
1 1 1   -3   26   22 o   5.5939   0.9062   31.867   7.9267   32.645   19.493   31.713   8.6765   5.5755   1.6392   5.6123   0.7730 -0.3687000E-01 1.812331 
1 1 1   -3   26   23 o   10.204   0.7132  120.016   11.193   82.412   23.609  130.918   12.712   8.9876   1.3134   11.421   0.5565 -2.433575 1.426481 
1 1 1   -3   26   24 o   24.315   0.5517  588.120   23.474  611.592   46.614  580.146   27.171   24.592   0.9477   24.038   0.5652 0.5540028 1.103454 
1 1 1   -3   26   25 o   11.975   0.6665  158.455   12.824  122.362   26.465  169.530   14.660   10.956   1.2078   12.993   0.5642 -2.036747 1.333019 
1 1 1   -3   26   26 f   27.514   0.5915  784.151   28.169  724.244   55.129  805.318   32.769   26.715   1.0318   28.312   0.5787 -1.597082 1.182994 
1 1 1   -3   26   27 o   17.811   0.5561  314.618   17.543  332.482   34.312  308.295   20.412   18.109   0.9473   17.513   0.5828 0.5967484 1.112255 
1 1 1   -3   26   28 o   3.2805   0.9269   5.1220   9.6556 -15.3275   18.974   12.269   11.217   2.9281   1.3578   3.6330   1.2620 -0.7049022 1.853745 
1 1 1   -3   26   29 o   15.605   0.6021  253.780   16.451  231.486   31.514  262.131   19.288   15.071   1.0455   16.140   0.5975 -1.069115 1.204225 
1 1 1   -3   26   30 o   5.1952   0.8862   34.818   10.679  -5.5493   21.013   48.875   12.400   3.4527   1.5307   6.9378   0.8936 -3.485124 1.772494 
1 1 1   -3   26   31 o   2.8148   0.9217 -12.7298   12.109 -16.4253   19.179 -10.2801   15.615   2.8955   1.3503   2.7342   1.2548 0.1613431 1.843328 
1 1 1   -3   26   32 o   11.364   0.9350  131.962   21.251   0.0000   0.0000  131.962   21.251  ?   ?    11.364   0.9350      ?      ? 
1 1 1   -3   26   33 o   6.9479   1.2744   54.822   18.262   68.866   25.546   40.146   26.115   7.8723   1.6740   6.0236   1.9218 1.848664 2.548705 
1 1 1   -3   26   34 o   4.9115   1.1186   26.394   12.887   15.121   21.345   32.860   16.166   4.3675   1.6996   5.4555   1.4549 -1.087941 2.237269 
1 1 1   -3   26   35 f   7.0600   1.0365   60.715   14.047   32.628   22.799   77.900   17.833   5.4494   1.8000   8.6706   1.0284 -3.221222 2.073069 
1 1 1   -3   26   36 o   14.645   0.6220  218.757   17.047  226.903   30.136  214.923   20.672   14.770   1.0202   14.519   0.7119 0.2507744 1.244019 
1 1 1   -3   26   37 f   4.8462   1.1072   26.170   12.008   27.704   14.835   23.255   20.451   4.9690   1.4212   4.7235   1.6983 0.2455101 2.214477 
1 1 1   -3   26   38 f   11.365   0.7531  139.315   16.037  143.952   19.780  130.420   27.398   11.771   0.8402   10.958   1.2502 0.8132105 1.506258 
1 1 1   -3   26   39 o   14.939   0.5271  229.722   15.721  247.112   23.043  214.581   21.503   15.466   0.7449   14.412   0.7460 1.054607 1.054265 
1 1 1   -3   26   40 o   6.4378   0.8381   46.321   10.339   44.506   16.108   47.593   13.482   6.2079   1.3369   6.6677   1.0110 -0.4597902 1.676114 
1 1 1   -3   26   41 o   9.6207   0.6217   97.916   11.916  100.722   17.734   95.608   16.088   9.7254   0.9118   9.5160   0.8453 0.2093086 1.243322 
1 1 1   -3   26   42 o   7.4930   0.7321   61.409   10.933   64.148   16.272   59.154   14.762   7.6241   1.0671   7.3619   1.0026 0.2622008 1.464236 
1 1 1   -3   27    1 o   30.587   0.5797  950.759   30.389  960.981   35.017  919.577   61.161   30.963   0.5655   30.211   1.0123 0.7526665 1.159484 
1 1 1   -3   27    2 o   43.825   0.7100  1899.60   58.594  1833.34   71.117  2039.66  103.393   42.708   0.8326   44.942   1.1503 -2.234531 1.419999 
1 1 1   -3   27    3 o   43.526   0.8370  1914.36   72.835  1909.05  101.528  1919.99  104.546   43.470   1.1678   43.582   1.1994 -0.1121712 1.674014 
1 1 1   -3   27    4 o   43.051   0.8283  1871.81   71.284  1840.25   98.954  1905.85  102.775   42.679   1.1593   43.423   1.1834 -0.7446213 1.656631 
1 1 1   -3   27    5 o   40.116   0.7954  1625.13   63.748  1622.16   88.102  1628.39   92.355   40.086   1.0989   40.145   1.1503 -0.5887222E-01 1.590818 
1 1 1   -3   27    6 f   9.1126   0.7146   82.869   12.947   76.067   17.203   91.754   19.662   8.6873   0.9902   9.5379   1.0307 -0.8506966 1.429252 
1 1 1   -3   27    7 o   3.9939   1.0076   13.808   10.370   18.330   13.649   7.6332   15.950   4.3061   1.3910   3.6818   1.4581 0.6243076 2.015240 
1 1 1   -3   27    8 o   30.679   0.6969  946.951   42.670  920.009   58.175  978.321   62.774   30.214   0.9627   31.145   1.0078 -0.9312344 1.393718 
1 1 1   -3   27    9 f   20.243   0.8464  412.234   34.269  412.234   34.269   0.0000   0.0000   20.243   0.8464  ?   ?       ?      ? 
1 1 1   -3   27   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   27   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   27   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   27   13 o   22.085   0.8601  491.062   37.992  491.062   37.992   0.0000   0.0000   22.085   0.8601  ?   ?       ?      ? 
1 1 1   -3   27   14 o   20.441   0.8567  420.896   35.021  420.896   35.021   0.0000   0.0000   20.441   0.8567  ?   ?       ?      ? 
1 1 1   -3   27   15 o   30.361   0.9964  931.070   60.505  931.070   60.505   0.0000   0.0000   30.361   0.9964  ?   ?       ?      ? 
1 1 1   -3   27   16 o   41.795   1.1535  1771.02   96.419  1771.02   96.419   0.0000   0.0000   41.795   1.1535  ?   ?       ?      ? 
1 1 1   -3   27   17 o   13.025   1.0936  171.851   28.488  171.851   28.488   0.0000   0.0000   13.025   1.0936  ?   ?       ?      ? 
1 1 1   -3   27   18 o   5.6985   1.8622   32.764   24.425   32.764   24.425   0.0000   0.0000   5.6985   1.8622  ?   ?       ?      ? 
1 1 1   -3   27   19 f   6.8203   0.8120   38.658   8.1130   63.821   21.618   34.533   8.7527   7.7824   1.4420   5.8583   0.7470 1.924149 1.624007 
1 1 1   -3   27   20 o   26.145   0.5724  684.148   28.258  702.553   49.096  675.030   34.556   26.375   0.9307   25.915   0.6667 0.4597015 1.144872 
1 1 1   -3   27   21 o   16.107   0.5531  268.460   15.035  247.866   30.548  275.044   17.272   15.657   0.9755   16.558   0.5216 -0.9014139 1.106218 
1 1 1   -3   27   22 o   27.675   0.5691  778.976   27.429  757.911   53.948  786.319   31.853   27.365   0.9857   27.985   0.5691 -0.6196346 1.138187 
1 1 1   -3   27   23 o   22.644   0.5410  509.680   21.382  531.279   42.650  502.428   24.712   22.919   0.9305   22.370   0.5524 0.5487976 1.082056 
1 1 1   -3   27   24 o   26.210   0.5521  676.856   25.482  726.206   50.471  659.973   29.520   26.787   0.9421   25.632   0.5758 1.154953 1.104123 
1 1 1   -3   27   25 o   20.244   0.5545  416.333   19.429  408.043   38.635  419.139   22.477   20.061   0.9630   20.426   0.5502 -0.3657722 1.109053 
1 1 1   -3   27   26 o   7.7144   0.8596   59.911   10.364   65.271   23.233   58.579   11.580   7.8098   1.5422   7.6191   0.7600 0.1907029 1.719236 
1 1 1   -3   27   27 o   3.8346   0.9905   13.090   8.8113   4.7996   20.274   15.020   9.7836   3.8457   1.5984   3.8234   1.1701 0.2230525E-01 1.980903 
1 1 1   -3   27   28 o   8.6115   0.8465   77.718   11.217   76.024   24.910   78.149   12.562   8.4237   1.5351   8.7993   0.7138 -0.3755598 1.692957 
1 1 1   -3   27   29 o   9.8186   0.7030   96.250   11.863  102.661   24.291   94.242   13.595   9.9792   1.2171   9.6581   0.7038 0.3210983 1.405920 
1 1 1   -3   27   30 o   16.232   0.5829  265.852   16.731  271.747   32.500  263.726   19.516   16.293   0.9973   16.170   0.6035 0.1234570 1.165702 
1 1 1   -3   27   31 o   15.333   0.6209  237.452   19.042   0.0000   0.0000  237.452   19.042  ?   ?    15.333   0.6209      ?      ? 
1 1 1   -3   27   32 o   13.374   0.7566  188.941   19.027  171.769   32.132  198.212   23.611   12.814   1.2538   13.933   0.8473 -1.118761 1.513238 
1 1 1   -3   27   33 o   6.9461   1.8213   55.276   25.613   0.0000   0.0000   55.276   25.613  ?   ?    6.9461   1.8213      ?      ? 
1 1 1   -3   27   34 o   6.3266   1.1004   44.916   13.766   45.618   20.678   44.357   18.448   6.3485   1.6224   6.3047   1.4871 0.4385185E-01 2.200878 
1 1 1   -3   27   35 o   3.6737   0.9388   5.1837   11.765 -31.0778   19.511   25.901   14.748   2.5092   1.2205   4.8382   1.4267 -2.328946 1.877556 
1 1 1   -3   27   36 o   5.2354   0.9990   21.842   12.783   61.685   20.969  -1.7216   16.126   7.3945   1.4696   3.0763   1.3535 4.318188 1.997917 
1 1 1   -3   27   37 o   6.0995   0.9017   41.017   10.600   50.095   16.167   34.172   14.039   6.7052   1.2516   5.4938   1.2983 1.211392 1.803326 
1 1 1   -3   27   38 o   7.9110   0.7080   64.600   11.034   82.277   17.151   52.119   14.412   8.8229   0.9720   6.9991   1.0296 1.823702 1.415901 
1 1 1   -3   27   39 o   5.0221   0.9416   30.128   9.7080   23.711   15.269   34.482   12.578   4.5183   1.4721   5.5259   1.1743 -1.007578 1.883103 
1 1 1   -3   27   40 o   10.386   0.6068  115.685   12.386  101.965   18.521  126.785   16.660   9.7576   0.9491   11.015   0.7563 -1.256927 1.213552 
1 1 1   -3   27   41 o   6.7578   0.8319   51.740   10.592   89.627   16.120   22.955   14.051   9.1485   0.8810   4.3670   1.4114 4.781454 1.663820 
1 1 1   -3   28    1 o   25.306   0.5224  621.306   23.011  600.007   26.434  687.954   46.760   24.467   0.5402   26.146   0.8942 -1.679348 1.044712 
1 1 1   -3   28    2 o   17.793   0.6275  320.984   22.156  352.135   30.589  286.607   32.134   18.716   0.8172   16.869   0.9524 1.846821 1.254958 
1 1 1   -3   28    3 o   42.327   0.8254  1810.56   69.839  1808.14   97.232  1813.13  100.377   42.305   1.1492   42.349   1.1851 -0.4459763E-01 1.650795 
1 1 1   -3   28    4 o   21.205   0.6310  452.390   26.680  451.935   36.323  452.923   39.316   21.199   0.8567   21.211   0.9268 -0.1295090E-01 1.262094 
1 1 1   -3   28    5 o   8.5296   0.7442   73.660   12.569   75.552   16.767   71.234   18.990   8.6607   0.9680   8.3986   1.1306 0.2620916 1.488323 
1 1 1   -3   28    6 f   23.914   0.6422  573.507   30.628  549.314   41.476  602.523   45.423   23.365   0.8876   24.464   0.9284 -1.098398 1.284381 
1 1 1   -3   28    7 o   39.520   0.7925  1577.80   62.536  1577.16   85.998  1578.52   91.100   39.523   1.0879   39.517   1.1527 0.6069183E-02 1.585013 
1 1 1   -3   28    8 o   15.392   0.6326  236.853   19.355  224.081   25.725  253.514   29.382   14.921   0.8621   15.863   0.9261 -0.9418125 1.265254 
1 1 1   -3   28    9 f   21.526   0.6418  467.417   27.455  470.965   36.899  463.017   41.092   21.627   0.8531   21.425   0.9590 0.2025566 1.283501 
1 1 1   -3   28   10 o   36.237   1.1168  1329.45   80.941   0.0000   0.0000  1329.45   80.941  ?   ?    36.237   1.1168      ?      ? 
1 1 1   -3   28   11 o   18.024   0.9723  327.973   35.048   0.0000   0.0000  327.973   35.048  ?   ?    18.024   0.9723      ?      ? 
1 1 1   -3   28   12 o   20.846   0.9713  438.753   40.496   0.0000   0.0000  438.753   40.496  ?   ?    20.846   0.9713      ?      ? 
1 1 1   -3   28   13 o   21.245   0.8525  454.782   36.222  454.782   36.222   0.0000   0.0000   21.245   0.8525  ?   ?       ?      ? 
1 1 1   -3   28   14 o   30.343   0.9577  929.799   58.117  929.799   58.117   0.0000   0.0000   30.343   0.9577  ?   ?       ?      ? 
1 1 1   -3   28   15 o   9.2441   1.3143   87.071   24.298   87.071   24.298   0.0000   0.0000   9.2441   1.3143  ?   ?       ?      ? 
1 1 1   -3   28   16 o   8.3531   1.5170   73.607   24.409   73.607   24.409   0.0000   0.0000   8.3531   1.5170  ?   ?       ?      ? 
1 1 1   -3   28   17 o   11.451   1.2069  133.290   27.641  133.290   27.641   0.0000   0.0000   11.451   1.2069  ?   ?       ?      ? 
1 1 1   -3   28   18 o   22.208   0.9826  498.677   43.642  498.677   43.642   0.0000   0.0000   22.208   0.9826  ?   ?       ?      ? 
1 1 1   -3   28   19 o   22.242   0.9949  500.527   44.260  500.527   44.260   0.0000   0.0000   22.242   0.9949  ?   ?       ?      ? 
1 1 1   -3   28   20 o   22.391   0.5549  474.012   23.286  595.610   42.689  422.505   27.783   24.287   0.8788   20.496   0.6778 3.791351 1.109853 
1 1 1   -3   28   21 o   14.865   0.5551  216.228   15.028  238.614   28.361  207.490   17.719   15.361   0.9232   14.368   0.6166 0.9922695 1.110161 
1 1 1   -3   28   22 o   4.9500   0.9681   23.165   8.1638   29.939   19.379   21.704   9.0016   5.3604   1.6478   4.5396   1.0167 0.8208232 1.936220 
1 1 1   -3   28   23 o   28.658   0.5969  823.478   32.284  849.845   56.189  810.484   39.445   28.950   0.9705   28.367   0.6953 0.5826035 1.193809 
1 1 1   -3   28   24 f   17.534   0.5956  321.761   18.754  285.264   34.241  337.403   22.416   16.753   1.0219   18.315   0.6120 -1.561653 1.191139 
1 1 1   -3   28   25 o   8.6570   0.7824   77.032   11.378   75.372   23.561   77.537   12.993   8.5483   1.3781   8.7657   0.7412 -0.2173691 1.564776 
1 1 1   -3   28   26 o   5.1301   1.0249   21.258   8.9382   42.317   21.640   16.926   9.8145   6.2408   1.6914   4.0193   1.1579 2.221511 2.049783 
1 1 1   -3   28   27 o   4.8141   1.0497   21.117   9.0815   29.828   21.774   19.283   9.9921   5.3645   1.7585   4.2637   1.1468 1.100758 2.099366 
1 1 1   -3   28   28 o   8.2123   0.8657   74.990   10.810   63.640   23.443   78.055   12.183   7.6376   1.5866   8.7870   0.6932 -1.149397 1.731410 
1 1 1   -3   28   29 o   12.904   0.6141  161.102   13.705  187.004   28.358  153.208   15.655   13.491   1.0510   12.316   0.6356 1.175051 1.228198 
1 1 1   -3   28   30 o   8.3040   0.9249   82.255   11.509   58.443   24.408   89.063   13.052   7.2318   1.7138   9.3761   0.6960 -2.144349 1.849707 
1 1 1   -3   28   31 o   13.586   0.6112  186.697   16.607   0.0000   0.0000  186.697   16.607  ?   ?    13.586   0.6112      ?      ? 
1 1 1   -3   28   32 o   6.1290   1.6510   42.364   20.693   0.0000   0.0000   42.364   20.693  ?   ?    6.1290   1.6510      ?      ? 
1 1 1   -3   28   33 o   4.8448   1.2225   21.133   15.643   37.168   23.370   8.1174   21.055   5.7288   1.8170   3.9608   1.6361 1.768027 2.445064 
1 1 1   -3   28   34 o   10.983   0.8743  126.868   19.101  112.848   25.558  144.609   28.749   10.301   1.2406   11.665   1.2322 -1.364487 1.748574 
1 1 1   -3   28   35 o   13.554   0.7410  195.661   19.833  171.501   29.066  216.712   27.131   12.696   1.1447   14.413   0.9412 -1.716731 1.481957 
1 1 1   -3   28   36 o   9.5699   0.7270  100.166   13.402  117.016   17.903   78.690   20.212   10.604   0.8442   8.5359   1.1839 2.068020 1.454070 
1 1 1   -3   28   37 o   9.1473   0.6532   86.928   11.851  104.189   17.829   73.263   15.863   9.9646   0.8946   8.3299   0.9522 1.634692 1.306485 
1 1 1   -3   28   38 o   15.062   0.5275  235.249   15.846  260.973   23.043  212.170   21.825   15.856   0.7266   14.268   0.7648 1.587381 1.054960 
1 1 1   -3   28   39 o   4.3121   0.9826   20.972   9.4539   26.188   15.251   17.717   12.048   4.6706   1.4661   3.9536   1.3087 0.7170002 1.965214 
1 1 1   -3   28   40 f   2.5027   0.7172 -10.0031   8.0457 -48.2700   13.104   13.152   10.193   1.5349   0.7811   3.4704   1.2032 -1.935562 1.434478 
1 1 1   -3   29    1 o   19.912   0.5251  403.493   17.700  407.858   20.283  389.556   36.244   20.170   0.5028   19.654   0.9221 0.5161934 1.050239 
1 1 1   -3   29    2 o   12.342   0.6472  154.012   15.925  160.186   21.964  147.169   23.124   12.609   0.8710   12.076   0.9575 0.5326414 1.294345 
1 1 1   -3   29    3 o   21.267   0.6396  456.849   27.118  468.178   37.192  443.990   39.624   21.557   0.8627   20.977   0.9445 0.5797157 1.279142 
1 1 1   -3   29    4 o   8.5774   0.7297   74.282   12.431   73.684   16.605   75.044   18.751   8.5433   0.9718   8.6114   1.0887 -0.6813908E-01 1.459353 
1 1 1   -3   29    5 o   14.536   0.6396  214.212   18.396  221.941   24.563  204.339   27.763   14.846   0.8272   14.226   0.9758 0.6200066 1.279226 
1 1 1   -3   29    6 o   42.501   0.8246  1827.87   70.027  1750.92   96.491  1913.49  101.787   41.561   1.1608   43.442   1.1715 -1.881184 1.649252 
1 1 1   -3   29    7 o   13.524   0.6544  185.168   17.505  189.348   23.258  179.706   26.586   13.710   0.8482   13.338   0.9966 0.3721638 1.308726 
1 1 1   -3   29    8 o   7.9519   0.8301   64.276   13.009   64.981   17.067   63.297   20.098   8.0140   1.0648   7.8898   1.2737 0.1242375 1.660138 
1 1 1   -3   29    9 o   17.252   0.6436  300.877   22.043  305.677   29.567  294.870   33.075   17.417   0.8488   17.087   0.9678 0.3300362 1.287287 
1 1 1   -3   29   10 o   10.714   1.1214  116.353   24.030   0.0000   0.0000  116.353   24.030  ?   ?    10.714   1.1214      ?      ? 
1 1 1   -3   29   11 o   14.828   1.0035  222.289   29.758   0.0000   0.0000  222.289   29.758  ?   ?    14.828   1.0035      ?      ? 
1 1 1   -3   29   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   29   13 o   13.850   0.8615  193.413   23.864  193.413   23.864   0.0000   0.0000   13.850   0.8615  ?   ?       ?      ? 
1 1 1   -3   29   14 o   27.161   0.9427  745.132   51.207  745.132   51.207   0.0000   0.0000   27.161   0.9427  ?   ?       ?      ? 
1 1 1   -3   29   15 o   5.6029   1.2099   31.791   15.013   41.770   22.181   23.356   20.393   6.2567   1.7195   4.9491   1.7026 1.307602 2.419835 
1 1 1   -3   29   16 o   11.491   0.8396  134.692   19.144  114.624   26.880  155.349   27.272   10.607   1.2671   12.376   1.1018 -1.769279 1.679134 
1 1 1   -3   29   17 o   13.237   0.8016  177.989   21.216  179.029   29.743  176.911   30.270   13.279   1.1200   13.195   1.1470 0.8365536E-01 1.603117 
1 1 1   -3   29   18 o   19.685   0.7180  393.014   28.235  400.502   39.230  384.966   40.669   19.887   0.9863   19.483   1.0437 0.4041195 1.436026 
1 1 1   -3   29   19 o   17.336   0.7341  305.019   25.435  311.972   35.581  297.753   36.374   17.543   1.0141   17.128   1.0618 0.4155693 1.468288 
1 1 1   -3   29   20 o   13.680   0.8092  191.461   22.005  169.581   31.385  212.617   30.862   12.891   1.2173   14.468   1.0665 -1.577101 1.618414 
1 1 1   -3   29   21 o   14.685   0.5603  178.907   13.491  291.646   32.127  154.770   14.865   16.963   0.9470   12.407   0.5991 4.556255 1.120542 
1 1 1   -3   29   22 o   12.001   0.6131  142.323   11.745  151.486   26.679  140.121   13.080   12.194   1.0940   11.809   0.5538 0.3850870 1.226157 
1 1 1   -3   29   23 o   9.2042   0.6642   76.167   10.718  107.300   22.530   67.060   12.185   10.257   1.0983   8.1515   0.7474 2.105411 1.328469 
1 1 1   -3   29   24 o   9.5085   0.6809   85.712   11.324  104.989   23.303   79.752   12.957   10.128   1.1504   8.8887   0.7288 1.239678 1.361808 
1 1 1   -3   29   25 o   5.3797   0.9453   32.837   9.0563   22.898   19.962   35.413   10.162   4.8503   1.6836   5.9092   0.8599 -1.058860 1.890501 
1 1 1   -3   29   26 o   10.129   0.7051  104.367   12.236  105.770   24.852  103.918   14.058   10.118   1.2281   10.141   0.6931 -0.2271175E-01 1.410229 
1 1 1   -3   29   27 o   10.528   0.7320  119.036   12.970  103.510   25.901  124.232   14.984   9.9722   1.2987   11.085   0.6759 -1.112530 1.464038 
1 1 1   -3   29   28 o   12.713   0.6661  166.445   14.920  162.945   28.794  167.730   17.445   12.552   1.1470   12.874   0.6775 -0.3224020 1.332125 
1 1 1   -3   29   29 o   8.0566   0.6696   65.531   10.570   71.961   17.029   61.501   13.482   8.3565   1.0189   7.7567   0.8690 0.5998011 1.339183 
1 1 1   -3   29   30 o   14.065   0.6842  200.781   19.245   0.0000   0.0000  200.781   19.245  ?   ?    14.065   0.6842      ?      ? 
1 1 1   -3   29   31 o   4.5231   1.0088   23.670   10.422   3.0727   22.676   29.186   11.734   3.8574   1.6509   5.1887   1.1599 -1.331334 2.017646 
1 1 1   -3   29   32 f   22.041   0.6416  507.232   25.630  486.021   46.946  516.239   30.592   21.560   1.0887   22.522   0.6792 -0.9621010 1.283203 
1 1 1   -3   29   33 o   13.600   0.7783  194.804   21.098  214.910   30.110  175.410   29.572   14.320   1.0514   12.880   1.1480 1.439386 1.556654 
1 1 1   -3   29   34 o   24.742   0.7487  649.381   36.965  665.994   51.075  631.106   53.568   25.129   1.0162   24.354   1.0998 0.7748165 1.497398 
1 1 1   -3   29   35 o   11.001   0.7941  130.021   17.287  128.682   26.284  131.043   22.950   10.893   1.2064   11.109   1.0330 -0.2155352 1.588219 
1 1 1   -3   29   36 o   3.4119   0.9814   6.7901   10.977   13.872   14.474  -2.7979   16.842   3.7819   1.4170   3.0419   1.3582 0.7400179 1.962746 
1 1 1   -3   29   37 o   9.8192   0.6894  103.556   13.427  106.205   18.049  100.274   20.090   10.007   0.9018   9.6313   1.0430 0.3757629 1.378791 
1 1 1   -3   29   38 o   4.0682   0.8930   15.231   9.2988   34.272   14.157   0.7806   12.332   5.3814   1.3243   2.7550   1.1984 2.626461 1.786071 
1 1 1   -3   30    1 o   22.921   0.5067  497.699   20.294  468.267   23.242  592.137   41.632   21.606   0.5379   24.237   0.8589 -2.631618 1.013373 
1 1 1   -3   30    2 o   6.5526   0.8839   44.846   11.283   50.429   15.650   38.803   16.282   7.0544   1.1092   6.0509   1.3765 1.003531 1.767774 
1 1 1   -3   30    3 o   31.632   0.7157  1009.52   45.200  930.103   62.467  1096.79   65.485   30.323   1.0300   32.941   0.9940 -2.618128 1.431396 
1 1 1   -3   30    4 o   15.111   0.6399  231.138   19.204  237.571   25.898  223.280   28.624   15.354   0.8434   14.868   0.9626 0.4863005 1.279816 
1 1 1   -3   30    5 o   18.793   0.6321  355.887   23.641  352.611   31.819  359.923   35.321   18.704   0.8506   18.881   0.9353 -0.1774197 1.264254 
1 1 1   -3   30    6 o   7.4043   0.9131   60.769   12.497   76.205   16.488   39.930   19.158   8.6867   0.9491   6.1219   1.5602 2.564790 1.826152 
1 1 1   -3   30    7 o   13.044   0.6568  169.212   17.006  146.604   22.567  198.918   25.868   12.050   0.9364   14.038   0.9214 -1.988357 1.313685 
1 1 1   -3   30    8 o   4.3365   1.0514   16.605   11.039   11.173   14.462   24.186   17.086   3.7857   1.4168   4.8873   1.5540 -1.101549 2.102860 
1 1 1   -3   30    9 o   15.600   0.9963  246.066   31.084   0.0000   0.0000  246.066   31.084  ?   ?    15.600   0.9963      ?      ? 
1 1 1   -3   30   10 o   6.1053   1.5942   39.747   19.676   0.0000   0.0000   39.747   19.676  ?   ?    6.1053   1.5942      ?      ? 
1 1 1   -3   30   11 o   11.537   1.1291  135.051   26.053   0.0000   0.0000  135.051   26.053  ?   ?    11.537   1.1291      ?      ? 
1 1 1   -3   30   12 o   13.019   0.9250  171.194   24.087  171.194   24.087   0.0000   0.0000   13.019   0.9250  ?   ?       ?      ? 
1 1 1   -3   30   13 o   15.425   0.8480  239.961   26.161  239.961   26.161   0.0000   0.0000   15.425   0.8480  ?   ?       ?      ? 
1 1 1   -3   30   14 o   25.198   0.9459  641.967   47.672  641.967   47.672   0.0000   0.0000   25.198   0.9459  ?   ?       ?      ? 
1 1 1   -3   30   15 o   11.119   0.8608  126.309   19.064  139.389   26.985  113.278   26.936   11.706   1.1527   10.532   1.2788 1.173806 1.721615 
1 1 1   -3   30   16 o   32.856   0.7549  1093.88   49.529  1062.64   67.843  1129.54   72.477   32.363   1.0482   33.348   1.0867 -0.9853668 1.509793 
1 1 1   -3   30   17 o   8.6921   1.0467   79.032   17.757   76.299   25.751   81.509   24.520   8.4692   1.5783   8.9150   1.3752 -0.4457760 2.093394 
1 1 1   -3   30   18 o   10.466   0.9084  112.540   18.904   98.856   26.718  126.258   26.751   9.8118   1.3615   11.121   1.2028 -1.308773 1.816722 
1 1 1   -3   30   19 o   25.583   0.7208  663.588   36.831  619.944   50.900  711.555   53.361   24.697   1.0305   26.468   1.0080 -1.771130 1.441536 
1 1 1   -3   30   20 o   19.592   0.7440  391.325   29.090  416.229   40.863  365.737   41.421   20.239   1.0095   18.945   1.0932 1.293249 1.488014 
1 1 1   -3   30   21 o   10.990   0.9530  124.816   20.844  138.615   29.482  111.023   29.475   11.618   1.2688   10.363   1.4222 1.255260 1.905908 
1 1 1   -3   30   22 o   22.085   0.5506  457.996   20.751  561.967   44.365  428.880   23.477   23.520   0.9431   20.650   0.5685 2.869844 1.101217 
1 1 1   -3   30   23 o   2.8868   0.9292  -5.3994   6.8727   5.2144   22.001  -6.5472   7.2348   3.9860   1.6616   1.7877   0.8322 2.198298 1.858344 
1 1 1   -3   30   24 o   10.609   0.6010   98.919   10.796  145.196   24.115   87.318   12.074   11.917   1.0118   9.3017   0.6490 2.615350 1.202051 
1 1 1   -3   30   25 o   16.244   0.5618  265.460   15.576  272.529   31.954  263.257   17.839   16.322   0.9789   16.166   0.5518 0.1555710 1.123676 
1 1 1   -3   30   26 f   10.803   0.6637  120.203   11.637  117.766   25.260  120.860   13.112   10.662   1.1846   10.943   0.5991 -0.2815390 1.327472 
1 1 1   -3   30   27 o   3.8823   0.9109   16.386   7.7859  -1.9885   20.104   19.628   8.4449   3.4773   1.5210   4.2873   1.0028 -0.8099322 1.821787 
1 1 1   -3   30   28 o   4.2440   0.9127   19.270   7.9287   16.504   15.465   20.256   9.2346   4.1482   1.4784   4.3399   1.0706 -0.1917014 1.825330 
1 1 1   -3   30   29 o   4.7305   1.0423   20.839   9.4395   31.967   20.337   17.783   10.657   5.3802   1.6937   4.0808   1.2152 1.299342 2.084561 
1 1 1   -3   30   30 o   11.386   0.7124  133.224   13.911  136.869   28.228  132.054   15.987   11.382   1.2400   11.389   0.7018 -0.6559372E-02 1.424820 
1 1 1   -3   30   31 o   9.2967   0.7963   88.725   12.613   95.215   26.052   86.738   14.415   9.3950   1.3865   9.1984   0.7836 0.1965704 1.592575 
1 1 1   -3   30   32 o   5.7725   1.0508   34.639   10.577   44.905   22.828   31.832   11.936   6.1562   1.7637   5.3888   1.1429 0.7673645 2.101596 
1 1 1   -3   30   33 o   9.4043   0.8934   97.198   16.601   88.195   24.576  104.754   22.514   8.9278   1.3764   9.8807   1.1393 -0.9529257 1.786714 
1 1 1   -3   30   34 o   8.6233   0.9920   83.275   16.525  101.272   24.348   67.904   22.501   9.6137   1.2663   7.6328   1.5273 1.980977 1.983964 
1 1 1   -3   30   35 o   13.036   0.6979  183.656   17.214  190.057   21.451  172.078   28.852   13.501   0.7944   12.570   1.1476 0.9308834 1.395757 
1 1 1   -3   30   36 o   9.2771   0.7617   94.834   13.857  101.813   18.421   85.736   21.031   9.7634   0.9434   8.7908   1.1962 0.9726276 1.523397 
1 1 1   -3   30   37 o   10.456   0.7173  119.649   14.699  122.197   19.166  116.011   22.904   10.686   0.8968   10.227   1.1198 0.4596395 1.434645 
1 1 1   -3   31    1 o   7.9194   0.5925   59.173   7.6813   56.412   8.5704   70.446   17.319   7.4968   0.5716   8.3420   1.0380 -0.8452396 1.185015 
1 1 1   -3   31    2 o   13.274   0.6532  177.938   17.318  178.199   23.874  177.647   25.158   13.288   0.8983   13.260   0.9486 0.2758026E-01 1.306484 
1 1 1   -3   31    3 o   22.642   0.6517  516.085   29.468  485.002   40.427  551.322   43.044   21.916   0.9223   23.367   0.9210 -1.450750 1.303436 
1 1 1   -3   31    4 o   15.411   0.6453  241.072   19.722  251.691   26.597  228.103   29.394   15.800   0.8417   15.021   0.9784 0.7799358 1.290638 
1 1 1   -3   31    5 o   14.804   0.6515  221.386   19.154  222.036   25.642  220.566   28.811   14.837   0.8641   14.771   0.9753 0.6649590E-01 1.303022 
1 1 1   -3   31    6 o   10.019   0.7199  100.735   14.317   95.071   18.914  108.334   21.908   9.6970   0.9752   10.341   1.0592 -0.6442099 1.439822 
1 1 1   -3   31    7 o   22.133   0.6584  497.700   28.856  518.354   38.687  471.800   43.323   22.671   0.8532   21.594   1.0031 1.076818 1.316896 
1 1 1   -3   31    8 o   24.461   0.6640  601.894   32.341  577.635   43.389  632.221   48.512   23.918   0.9070   25.005   0.9700 -1.087244 1.328049 
1 1 1   -3   31    9 o   24.175   0.9980  591.506   48.256   0.0000   0.0000  591.506   48.256  ?   ?    24.175   0.9980      ?      ? 
1 1 1   -3   31   10 o   15.070   1.0235  230.072   30.847   0.0000   0.0000  230.072   30.847  ?   ?    15.070   1.0235      ?      ? 
1 1 1   -3   31   11 o   29.568   1.0559  886.914   62.439   0.0000   0.0000  886.914   62.439  ?   ?    29.568   1.0559      ?      ? 
1 1 1   -3   31   12 o   10.662   1.0005  115.176   21.334  115.176   21.334   0.0000   0.0000   10.662   1.0005  ?   ?       ?      ? 
1 1 1   -3   31   13 o   8.4922   1.1532   73.394   19.586   73.394   19.586   0.0000   0.0000   8.4922   1.1532  ?   ?       ?      ? 
1 1 1   -3   31   14 o   16.879   0.9745  288.600   32.897  288.600   32.897   0.0000   0.0000   16.879   0.9745  ?   ?       ?      ? 
1 1 1   -3   31   15 o   26.061   0.7113  689.186   36.956  689.191   50.302  689.180   54.474   26.076   0.9645   26.045   1.0458 0.3079796E-01 1.422642 
1 1 1   -3   31   16 o   31.051   0.7508  982.134   46.468  997.998   63.498  963.842   68.184   31.345   1.0129   30.756   1.1085 0.5882244 1.501537 
1 1 1   -3   31   17 o   16.568   0.7428  279.465   24.583  284.541   34.155  274.009   35.411   16.732   1.0207   16.403   1.0794 0.3282299 1.485522 
1 1 1   -3   31   18 o   37.977   0.8272  1479.57   62.576  1550.09   86.124  1400.72   91.075   38.984   1.1046   36.970   1.2317 2.013721 1.654478 
1 1 1   -3   31   19 o   25.098   0.7251  640.369   36.327  625.856   49.616  657.139   53.335   24.803   1.0002   25.393   1.0502 -0.5902081 1.450253 
1 1 1   -3   31   20 o   15.102   0.7912  233.583   23.579  186.666   32.620  284.919   34.122   13.484   1.2096   16.721   1.0203 -3.237749 1.582488 
1 1 1   -3   31   21 o   12.994   0.8557  173.936   22.181  188.396   31.455  159.635   31.284   13.546   1.1610   12.442   1.2572 1.104662 1.711309 
1 1 1   -3   31   22 o   10.184   1.1202  112.089   21.428  151.197   31.017   76.379   29.638   12.076   1.2843   8.2918   1.8357 3.784030 2.240328 
1 1 1   -3   31   23 o   21.727   0.7503  485.200   32.562  491.094   45.089  478.776   47.073   21.882   1.0303   21.573   1.0910 0.3088875 1.500615 
1 1 1   -3   31   24 o   6.9510   1.0182   51.952   8.8723   51.021   27.288   52.062   9.3820   6.7258   1.9287   7.1762   0.6537 -0.4503832 2.036420 
1 1 1   -3   31   25 o   9.4977   0.6963   86.716   10.161  102.354   24.768   83.552   11.142   9.9023   1.2506   9.0930   0.6126 0.8093128 1.392638 
1 1 1   -3   31   26 f   13.368   0.4739  181.819   12.132  179.019   20.232  183.391   15.161   13.260   0.7629   13.476   0.5625 -0.2157507 0.9478487 
1 1 1   -3   31   27 f   8.6021   0.9069   96.243   10.612   54.596   23.724  106.660   11.865   6.9327   1.7194   10.271   0.5776 -3.338731 1.813820 
1 1 1   -3   31   28 o   7.7925   0.7152   67.632   9.9040   51.629   16.499   76.646   12.383   6.9090   1.2395   8.6761   0.7136 -1.767131 1.430304 
1 1 1   -3   31   29 o   10.928   0.5385  121.482   11.553  125.631   18.280  118.721   14.909   11.060   0.8264   10.795   0.6906 0.2656431 1.076903 
1 1 1   -3   31   30 o   6.0296   1.0214   38.978   10.154   42.206   23.754   38.257   11.232   5.9881   1.8213   6.0711   0.9251 -0.8291054E-01 2.042752 
1 1 1   -3   31   31 o   2.9515   0.9106   1.9931   8.4980  -7.7434   20.292   4.0638   9.3581   3.1816   1.4489   2.7214   1.1035 0.4601932 1.821224 
1 1 1   -3   31   32 o   8.5231   0.7411   64.655   11.432  112.177   22.992   49.049   13.176   10.224   1.1244   6.8220   0.9657 3.402236 1.482159 
1 1 1   -3   31   33 o   12.506   0.6397  156.892   14.696  184.143   27.570  146.076   17.369   13.124   1.0504   11.889   0.7305 1.234682 1.279414 
1 1 1   -3   31   34 o   6.2182   1.1022   48.875   14.103   33.680   21.568   60.225   18.640   5.2078   1.7515   7.2286   1.3386 -2.020818 2.204455 
1 1 1   -3   31   35 o   13.941   0.6583  205.440   17.611  199.624   21.916  216.042   29.590   13.787   0.7948   14.094   1.0497 -0.3072987 1.316654 
1 1 1   -3   31   36 o   4.5350   1.4759   25.134   15.348   25.134   15.348   0.0000   0.0000   4.5350   1.4759  ?   ?       ?      ? 
1 1 1   -3   32    1 o   9.4729   0.5584   84.354   8.6910   80.143   9.7036  101.431   19.540   8.9354   0.5430   10.010   0.9760 -1.074954 1.116874 
1 1 1   -3   32    2 o   10.469   0.7092  110.968   14.826  110.041   20.372  112.012   21.620   10.426   0.9769   10.512   1.0283 -0.8605099E-01 1.418384 
1 1 1   -3   32    3 o   5.1829   1.0109   27.643   10.930   20.753   14.631   36.346   16.443   4.5262   1.4379   5.8396   1.4213 -1.313338 2.021783 
1 1 1   -3   32    4 o   15.231   0.6505  234.272   19.738  231.435   26.672  237.707   29.346   15.137   0.8811   15.326   0.9574 -0.1898680 1.301072 
1 1 1   -3   32    5 o   16.767   0.6494  283.849   21.642  280.719   28.974  287.798   32.550   16.672   0.8689   16.862   0.9652 -0.1895370 1.298735 
1 1 1   -3   32    6 o   26.195   0.6844  695.993   35.655  707.725   48.183  681.792   53.009   26.458   0.9105   25.932   1.0221 0.5258560 1.368835 
1 1 1   -3   32    7 o   21.146   0.6526  450.037   27.458  432.051   36.710  472.879   41.371   20.678   0.8877   21.615   0.9570 -0.9367962 1.305290 
1 1 1   -3   32    8 o   7.1700   0.9436   53.590   13.048   53.907   17.093   53.147   20.199   7.2756   1.1747   7.0644   1.4771 0.2111368 1.887269 
1 1 1   -3   32    9 f   15.143   1.0270  232.587   31.103   0.0000   0.0000  232.587   31.103  ?   ?    15.143   1.0270      ?      ? 
1 1 1   -3   32   10 o   24.210   1.0137  594.520   49.083   0.0000   0.0000  594.520   49.083  ?   ?    24.210   1.0137      ?      ? 
1 1 1   -3   32   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   32   12 o   20.091   0.8776  408.376   35.262  408.376   35.262   0.0000   0.0000   20.091   0.8776  ?   ?       ?      ? 
1 1 1   -3   32   13 o   15.003   0.9152  228.019   27.462  228.019   27.462   0.0000   0.0000   15.003   0.9152  ?   ?       ?      ? 
1 1 1   -3   32   14 o   15.672   0.7362  250.734   22.980  263.092   31.629  236.917   33.445   16.097   0.9825   15.247   1.0968 0.8500957 1.472462 
1 1 1   -3   32   15 o   18.843   0.7129  361.780   26.740  369.951   36.352  352.147   39.473   19.092   0.9520   18.594   1.0615 0.4983387 1.425864 
1 1 1   -3   32   16 o   9.4582   0.9720   92.875   18.258  103.960   25.622   81.440   26.023   10.056   1.2740   8.8606   1.4685 1.195254 1.944074 
1 1 1   -3   32   17 o   19.807   0.7388  404.547   28.918  452.814   39.768  350.386   42.126   21.111   0.9419   18.503   1.1384 2.607773 1.477518 
1 1 1   -3   32   18 o   19.694   0.7405  398.431   28.979  429.142   39.913  364.192   42.143   20.530   0.9721   18.859   1.1174 1.671307 1.481013 
1 1 1   -3   32   19 o   22.041   0.7399  499.582   32.434  531.755   44.622  463.543   47.227   22.829   0.9773   21.253   1.1111 1.576292 1.479755 
1 1 1   -3   32   20 o   21.078   0.7410  455.909   31.185  460.595   43.033  450.727   45.256   21.209   1.0145   20.948   1.0802 0.2611866 1.481919 
1 1 1   -3   32   21 f   18.268   0.7530  343.188   27.477  346.037   38.033  340.079   39.739   18.360   1.0358   18.175   1.0932 0.1854954 1.505973 
1 1 1   -3   32   22 o   18.762   0.7572  362.780   28.379  368.110   39.351  357.003   40.965   18.921   1.0399   18.603   1.1010 0.3185158 1.514480 
1 1 1   -3   32   23 o   22.350   0.7512  516.253   33.502  526.633   46.157  504.695   48.705   22.614   1.0205   22.085   1.1027 0.5294456 1.502459 
1 1 1   -3   32   24 o   12.528   0.7584  155.254   17.835  142.452   21.407  184.301   32.245   11.784   0.9083   13.273   1.2147 -1.488599 1.516756 
1 1 1   -3   32   25 o   25.357   0.5559  603.437   24.431  765.219   51.304  555.988   27.784   27.269   0.9407   23.445   0.5925 3.824476 1.111764 
1 1 1   -3   32   26 o   6.3774   0.7640   38.139   8.4382   54.213   17.296   33.118   9.6667   7.0727   1.2694   5.6822   0.8506 1.390487 1.528036 
1 1 1   -3   32   27 o   18.864   0.4736  359.103   17.785  393.104   26.789  332.310   23.781   19.650   0.6817   18.078   0.6577 1.572174 0.9472537 
1 1 1   -3   32   28 o   4.7667   0.7912   18.224   8.0526   46.166   14.532   5.8421   9.6737   6.6250   1.0968   2.9085   1.1407 3.716439 1.582456 
1 1 1   -3   32   29 o   15.249   0.6188  234.390   16.763  257.541   32.790  226.198   19.504   15.618   1.0497   14.879   0.6554 0.7394657 1.237516 
1 1 1   -3   32   30 o   5.1316   1.0334   29.154   9.6648   31.262   21.636   28.628   10.802   5.1678   1.7542   5.0954   1.0928 0.7235098E-01 2.066743 
1 1 1   -3   32   31 o   13.322   0.6703  188.038   15.378  184.840   30.567  189.122   17.793   13.067   1.1697   13.577   0.6553 -0.5106831 1.340699 
1 1 1   -3   32   32 o   13.254   0.6464  189.476   15.229  176.322   28.419  194.775   18.037   12.751   1.1144   13.757   0.6556 -1.005424 1.292891 
1 1 1   -3   32   33 o   8.8741   0.7509   77.101   11.819  105.270   24.124   68.202   13.558   9.7046   1.2429   8.0435   0.8428 1.661057 1.501701 
1 1 1   -3   32   34 o   11.443   0.6918  141.210   14.030  142.162   26.769  140.849   16.474   11.264   1.1883   11.622   0.7088 -0.3574924 1.383587 
1 1 1   -3   33    1 o   3.9542   0.9746   14.585   9.4152   16.251   12.119   12.049   14.953   4.0385   1.3113   3.8698   1.4421 0.1687658 1.949166 
1 1 1   -3   33    2 o   7.4785   0.9182   61.028   12.877   80.288   17.710   39.423   18.757   8.8966   0.9953   6.0604   1.5433 2.836117 1.836464 
1 1 1   -3   33    3 o   7.5540   0.8389   58.046   12.615   56.302   16.939   60.218   18.904   7.4330   1.1394   7.6751   1.2315 -0.2421346 1.677780 
1 1 1   -3   33    4 o   20.085   0.6593  409.895   26.335  422.368   35.747  395.091   38.944   20.436   0.8746   19.735   0.9867 0.7011242 1.318527 
1 1 1   -3   33    5 o   10.815   0.7282  119.085   15.593  120.704   20.726  116.975   23.669   10.913   0.9497   10.717   1.1042 0.1951904 1.456420 
1 1 1   -3   33    6 o   4.4186   1.0649   18.228   11.117   15.184   14.334   22.824   17.613   4.0575   1.4256   4.7796   1.5823 -0.7220769 2.129781 
1 1 1   -3   33    7 o   3.1507   0.9336  -3.7822   10.352 -13.8684   13.297   11.743   16.496   2.3492   1.1047   3.9522   1.5054 -1.602960 1.867295 
1 1 1   -3   33    8 o   19.409   0.6636  383.313   25.459  391.730   33.751  372.201   38.778   19.679   0.8575   19.139   1.0130 0.5398273 1.327252 
1 1 1   -3   33    9 o   45.625   1.2953  2136.94  118.192   0.0000   0.0000  2136.94  118.192  ?   ?    45.625   1.2953      ?      ? 
1 1 1   -3   33   10 o   20.666   1.0120  434.162   41.830   0.0000   0.0000  434.162   41.830  ?   ?    20.666   1.0120      ?      ? 
1 1 1   -3   33   11 o   16.850   0.8839  287.626   29.788  287.626   29.788   0.0000   0.0000   16.850   0.8839  ?   ?       ?      ? 
1 1 1   -3   33   12 o   23.844   0.9086  576.607   43.329  576.607   43.329   0.0000   0.0000   23.844   0.9086  ?   ?       ?      ? 
1 1 1   -3   33   13 o   3.0139   1.3776 -11.3705   18.562 -11.3705   18.562   0.0000   0.0000   3.0139   1.3776  ?   ?       ?      ? 
1 1 1   -3   33   14 o   36.980   0.8093  1404.03   59.597  1443.12   81.347  1358.74   87.562   37.583   1.0822   36.376   1.2036 1.206661 1.618576 
1 1 1   -3   33   15 o   23.389   0.7165  559.136   33.362  570.693   45.375  545.535   49.222   23.677   0.9582   23.101   1.0654 0.5760212 1.432902 
1 1 1   -3   33   16 o   28.425   0.7392  826.580   41.899  822.302   57.049  831.589   61.736   28.369   1.0055   28.480   1.0838 -0.1107769 1.478404 
1 1 1   -3   33   17 o   10.551   0.9248  116.461   19.321  134.053   27.240   98.652   27.408   11.391   1.1957   9.7109   1.4112 1.680113 1.849629 
1 1 1   -3   33   18 o   25.682   0.7294  676.742   37.328  677.183   50.696  676.220   55.165   25.720   0.9856   25.645   1.0756 0.7497978E-01 1.458832 
1 1 1   -3   33   19 o   24.831   0.7418  635.959   36.670  660.007   50.143  608.313   53.763   25.376   0.9880   24.287   1.1069 1.089336 1.483669 
1 1 1   -3   33   20 o   9.5508   1.0191   96.309   19.454  101.142   27.862   91.711   27.174   9.7910   1.4228   9.3107   1.4593 0.4802828 2.038129 
1 1 1   -3   33   21 o   17.559   0.6534  315.552   21.259  314.490   25.644  317.886   38.012   17.594   0.7288   17.523   1.0846 0.7120705E-01 1.306710 
1 1 1   -3   33   22 o   9.7507   0.9957  101.187   19.389   96.682   27.674  105.531   27.174   9.5182   1.4538   9.9831   1.3610 -0.4649429 1.991394 
1 1 1   -3   33   23 o   13.181   0.6899  168.305   17.477  142.029   21.396  220.976   30.294   11.756   0.9100   14.605   1.0371 -2.849152 1.379709 
1 1 1   -3   33   24 o   13.386   0.8199  183.515   21.949  183.515   21.949   0.0000   0.0000   13.386   0.8199  ?   ?       ?      ? 
1 1 1   -3   33   25 o   4.5774   1.5442   22.192   16.765   22.192   16.765   0.0000   0.0000   4.5774   1.5442  ?   ?       ?      ? 
1 1 1   -3   33   26 o   8.4833   0.6177   70.906   9.5024   82.653   18.229   66.523   11.135   8.8926   1.0250   8.0740   0.6896 0.8186378 1.235323 
1 1 1   -3   33   27 o   5.9659   0.8016   34.049   8.0215   47.916   17.271   30.234   9.0577   6.5267   1.3669   5.4050   0.8379 1.121711 1.603248 
1 1 1   -3   33   28 o   4.1396   0.8612   19.583   7.0189   14.358   15.166   21.007   7.9179   3.8765   1.4508   4.4026   0.9285 -0.5261078 1.722462 
1 1 1   -3   33   29 o   11.111   0.6974  131.536   12.935  128.498   26.797  132.459   14.770   10.855   1.2343   11.368   0.6497 -0.5121908 1.394821 
1 1 1   -3   33   30 o   3.8701   1.0193   5.8636   8.3733   34.210   21.550   0.8232   9.0874   5.2966   1.7501   2.4436   1.0454 2.853044 2.038550 
1 1 1   -3   33   31 f   2.3168   0.7698  -6.0370   7.5080 -19.6472   17.724  -3.0606   8.2884   2.5417   1.2179   2.0918   0.9419 0.4499431 1.539624 
1 1 1   -3   33   32 o   3.7241   1.0006   10.374   8.8913   24.237   18.898   6.4334   10.076   4.5298   1.6321   2.9184   1.1580 1.611420 2.001194 
1 1 1   -3   33   33 f   4.7574   0.9867   18.566   9.3562   51.043   19.740   9.1565   10.625   6.3670   1.5620   3.1477   1.2060 3.219299 1.973379 
1 1 1   -3   34    1 o   20.961   0.6684  444.643   27.932  397.707   38.506  496.772   40.580   19.788   0.9730   22.135   0.9167 -2.346819 1.336752 
1 1 1   -3   34    2 o   14.960   0.6746  227.351   20.139  229.580   27.650  224.833   29.390   15.047   0.9188   14.874   0.9880 0.1724596 1.349188 
1 1 1   -3   34    3 o   5.1141   1.0347   26.698   11.428   17.472   15.403   37.997   17.045   4.2819   1.4793   5.9463   1.4469 -1.664406 2.069326 
1 1 1   -3   34    4 o   16.326   0.6705  271.637   21.728  280.412   29.294  260.904   32.396   16.637   0.8804   16.015   1.0114 0.6222382 1.340935 
1 1 1   -3   34    5 o   17.407   0.6604  305.736   22.889  289.807   30.665  325.775   34.394   16.905   0.9070   17.908   0.9603 -1.003290 1.320887 
1 1 1   -3   34    6 o   24.049   0.6943  593.868   32.996  637.955   44.507  540.062   49.168   25.087   0.8871   23.012   1.0683 2.074690 1.388583 
1 1 1   -3   34    7 o   18.530   0.6714  349.678   24.593  354.777   32.548  342.893   37.544   18.711   0.8698   18.348   1.0231 0.3624878 1.342853 
1 1 1   -3   34    8 o   10.989   1.1658  123.712   25.622   0.0000   0.0000  123.712   25.622  ?   ?    10.989   1.1658      ?      ? 
1 1 1   -3   34    9 o   12.111   1.1248  150.096   27.243   0.0000   0.0000  150.096   27.243  ?   ?    12.111   1.1248      ?      ? 
1 1 1   -3   34   10 o   25.015   1.0436  638.782   52.210   0.0000   0.0000  638.782   52.210  ?   ?    25.015   1.0436      ?      ? 
1 1 1   -3   34   11 o   18.298   0.8927  340.163   32.668  340.163   32.668   0.0000   0.0000   18.298   0.8927  ?   ?       ?      ? 
1 1 1   -3   34   12 o   18.612   0.8940  352.343   33.276  352.343   33.276   0.0000   0.0000   18.612   0.8940  ?   ?       ?      ? 
1 1 1   -3   34   13 o   5.5827   1.7238   33.580   21.181   33.580   21.181   0.0000   0.0000   5.5827   1.7238  ?   ?       ?      ? 
1 1 1   -3   34   14 o   11.050   0.8327  126.079   18.350  125.324   24.993  126.963   27.028   11.027   1.1332   11.073   1.2205 -0.4560852E-01 1.665445 
1 1 1   -3   34   15 o   9.8573   0.9201  101.216   18.134   99.992   25.267  102.516   26.041   9.7996   1.2892   9.9151   1.3132 -0.1155205 1.840261 
1 1 1   -3   34   16 o   22.154   0.7228  504.496   31.882  509.203   43.222  498.879   47.218   22.297   0.9692   22.012   1.0726 0.2855492 1.445619 
1 1 1   -3   34   17 o   5.4874   1.2749   32.283   16.183   32.241   22.855   32.325   22.917   5.4841   1.8018   5.4907   1.8042 -0.6535053E-02 2.549837 
1 1 1   -3   34   18 o   20.958   0.7238  451.889   30.271  439.225   41.240  466.684   44.575   20.655   0.9983   21.260   1.0483 -0.6045895 1.447612 
1 1 1   -3   34   19 o   8.2600   1.1507   75.566   18.583   85.384   25.933   65.203   26.643   8.9499   1.4488   7.5701   1.7882 1.379856 2.301457 
1 1 1   -3   34   20 o   4.7522   1.1133   24.520   12.865   31.631   15.565   9.1832   22.859   5.3534   1.4276   4.1510   1.7087 1.202363 2.226544 
1 1 1   -3   34   21 o   20.153   0.7145  413.323   28.798  413.323   28.798   0.0000   0.0000   20.153   0.7145  ?   ?       ?      ? 
1 1 1   -3   34   22 o   12.994   0.8303  173.145   21.578  173.145   21.578   0.0000   0.0000   12.994   0.8303  ?   ?       ?      ? 
1 1 1   -3   34   23 o   14.368   0.7905  211.627   22.717  211.627   22.717   0.0000   0.0000   14.368   0.7905  ?   ?       ?      ? 
1 1 1   -3   34   24 o   13.666   0.8216  192.326   22.456  192.326   22.456   0.0000   0.0000   13.666   0.8216  ?   ?       ?      ? 
1 1 1   -3   34   25 o   4.2694   1.5000   19.140   15.868   19.140   15.868   0.0000   0.0000   4.2694   1.5000  ?   ?       ?      ? 
1 1 1   -3   34   26 o   7.8467   1.1022   65.814   17.297   65.814   17.297   0.0000   0.0000   7.8467   1.1022  ?   ?       ?      ? 
1 1 1   -3   34   27 o   3.0251   0.8595   6.0456   6.1556   6.6836   15.945   5.9338   6.6729   3.4381   1.4223   2.6121   0.9653 0.8260376 1.718959 
1 1 1   -3   34   28 o   6.2187   0.9236   36.545   8.5481   56.115   22.290   33.171   9.2558   6.7995   1.6547   5.6380   0.8208 1.161458 1.847146 
1 1 1   -3   34   29 o   9.2746   0.6864   73.020   10.665  132.138   24.813   59.624   11.812   10.995   1.1284   7.5546   0.7818 3.439872 1.372764 
1 1 1   -3   34   30 o   2.8469   0.9038  -3.2073   6.6971   12.270   20.164  -5.1262   7.1001   3.8943   1.6041   1.7996   0.8331 2.094704 1.807567 
1 1 1   -3   34   31 o   3.6380   0.9839   12.652   8.2360   12.806   20.508   12.623   8.9931   3.8839   1.6104   3.3920   1.1310 0.4918623 1.967866 
1 1 1   -3   35    1 o   23.744   0.6097  576.262   26.806  583.219   32.426  561.244   47.641   24.040   0.6744   23.448   1.0159 0.5920830 1.219369 
1 1 1   -3   35    2 o   24.043   0.6093  589.215   27.099  593.330   32.709  580.209   48.392   24.247   0.6745   23.839   1.0150 0.4071922 1.218650 
1 1 1   -3   35    3 o   17.945   0.5888  323.981   19.524  319.771   23.425  333.559   35.332   17.803   0.6579   18.087   0.9767 -0.2840157 1.177607 
1 1 1   -3   35    4 o   10.944   0.6455  117.768   12.996  111.812   15.413  132.419   24.173   10.515   0.7329   11.374   1.0627 -0.8585176 1.290903 
1 1 1   -3   35    5 o   31.207   0.7413  995.296   46.156  975.594   62.886  1018.30   67.958   30.893   1.0178   31.521   1.0780 -0.6273174 1.482555 
1 1 1   -3   35    6 o   16.401   0.6741  273.560   21.936  267.958   29.116  280.913   33.361   16.226   0.8972   16.576   1.0063 -0.3503799 1.348158 
1 1 1   -3   35    7 o   15.798   0.6745  253.577   21.108  246.651   27.823  262.970   32.399   15.565   0.8938   16.032   1.0104 -0.4670649 1.349008 
1 1 1   -3   35    8 o   14.796   1.0612  224.657   31.402   0.0000   0.0000  224.657   31.402  ?   ?    14.796   1.0612      ?      ? 
1 1 1   -3   35    9 o   4.5170   1.6726   18.069   20.051   0.0000   0.0000   18.069   20.051  ?   ?    4.5170   1.6726      ?      ? 
1 1 1   -3   35   10 o   16.598   1.0480  282.914   34.789   0.0000   0.0000  282.914   34.789  ?   ?    16.598   1.0480      ?      ? 
1 1 1   -3   35   11 o   8.2031   1.1417   69.502   18.731   69.502   18.731   0.0000   0.0000   8.2031   1.1417  ?   ?       ?      ? 
1 1 1   -3   35   12 o   12.251   0.9598  153.670   23.518  153.670   23.518   0.0000   0.0000   12.251   0.9598  ?   ?       ?      ? 
1 1 1   -3   35   13 o   7.8263   1.0160   64.629   15.494   55.911   20.589   76.013   23.528   7.1508   1.4880   8.5017   1.3837 -1.350904 2.031965 
1 1 1   -3   35   14 o   14.316   0.7749  213.874   21.951  229.876   29.757  194.773   32.511   14.951   0.9952   13.682   1.1881 1.268909 1.549822 
1 1 1   -3   35   15 o   15.611   0.6476  241.248   18.668  228.173   22.196  272.848   34.508   14.981   0.7408   16.241   1.0624 -1.260382 1.295180 
1 1 1   -3   35   16 o   15.428   0.6836  249.700   19.062  256.545   22.770  233.662   34.852   15.888   0.7166   14.968   1.1643 0.9205866 1.367109 
1 1 1   -3   35   17 o   15.101   0.6864  242.851   18.803  255.374   22.678  215.303   33.634   15.848   0.7155   14.354   1.1716 1.493939 1.372750 
1 1 1   -3   35   18 o   3.7536   1.4228   11.728   14.689   11.728   14.689   0.0000   0.0000   3.7536   1.4228  ?   ?       ?      ? 
1 1 1   -3   35   19 o   11.691   0.8291  140.115   19.387  140.115   19.387   0.0000   0.0000   11.691   0.8291  ?   ?       ?      ? 
1 1 1   -3   35   20 o   12.554   0.8186  161.722   20.552  161.722   20.552   0.0000   0.0000   12.554   0.8186  ?   ?       ?      ? 
1 1 1   -3   35   21 o   15.071   0.7558  232.592   22.782  232.592   22.782   0.0000   0.0000   15.071   0.7558  ?   ?       ?      ? 
1 1 1   -3   35   22 o   8.9855   1.0142   84.604   18.227   84.604   18.227   0.0000   0.0000   8.9855   1.0142  ?   ?       ?      ? 
1 1 1   -3   35   23 o   15.014   0.7728  232.637   23.207  232.637   23.207   0.0000   0.0000   15.014   0.7728  ?   ?       ?      ? 
1 1 1   -3   35   24 o   6.6318   1.2992   49.467   16.616   49.467   16.616   0.0000   0.0000   6.6318   1.2992  ?   ?       ?      ? 
1 1 1   -3   35   25 o   11.131   0.8925  129.828   19.870  129.828   19.870   0.0000   0.0000   11.131   0.8925  ?   ?       ?      ? 
1 1 1   -3   35   26 o   7.9214   1.1294   67.981   17.893   67.981   17.893   0.0000   0.0000   7.9214   1.1294  ?   ?       ?      ? 
1 1 1   -3   35   27 o   2.2828   1.0974 -18.1195   14.651 -18.1195   14.651   0.0000   0.0000   2.2828   1.0974  ?   ?       ?      ? 
1 1 1   -3   35   28 o   5.4777   1.7587   38.533   21.843   38.533   21.843   0.0000   0.0000   5.4777   1.7587  ?   ?       ?      ? 
1 1 1   -3   35   29 o   6.8453   0.7896   37.272   8.6196   85.118   21.588   28.198   9.4016   8.6517   1.2476   5.0388   0.9681 3.612949 1.579156 
1 1 1   -3   36    1 o   13.678   0.6600  189.148   18.056  189.148   18.056   0.0000   0.0000   13.678   0.6600  ?   ?       ?      ? 
1 1 1   -3   36    2 o   17.907   0.6517  324.113   23.339  324.113   23.339   0.0000   0.0000   17.907   0.6517  ?   ?       ?      ? 
1 1 1   -3   36    3 o   7.0763   0.8783   51.059   12.430   51.059   12.430   0.0000   0.0000   7.0763   0.8783  ?   ?       ?      ? 
1 1 1   -3   36    4 o   9.7108   0.7476   95.655   14.519   95.655   14.519   0.0000   0.0000   9.7108   0.7476  ?   ?       ?      ? 
1 1 1   -3   36    5 o   24.044   0.6753  584.975   32.475  584.975   32.475   0.0000   0.0000   24.044   0.6753  ?   ?       ?      ? 
1 1 1   -3   36    6 o   11.437   0.7160  132.573   16.378  132.573   16.378   0.0000   0.0000   11.437   0.7160  ?   ?       ?      ? 
1 1 1   -3   36    7 o   17.665   0.6023  318.042   19.492  317.866   23.312  318.449   35.538   17.726   0.6576   17.605   1.0094 0.1210003 1.204650 
1 1 1   -3   36    8 o   21.490   0.7129  475.627   30.588  493.814   42.608  456.284   43.939   21.936   0.9712   21.044   1.0440 0.8918552 1.425876 
1 1 1   -3   36    9 o   11.293   0.7879  132.068   17.791  129.689   24.845  134.572   25.489   11.190   1.1102   11.395   1.1184 -0.2058096 1.575836 
1 1 1   -3   36   10 o   8.5157   1.2645   76.018   21.536   76.018   21.536   0.0000   0.0000   8.5157   1.2645  ?   ?       ?      ? 
1 1 1   -3   36   11 o   11.096   0.9941  126.915   22.061  126.915   22.061   0.0000   0.0000   11.096   0.9941  ?   ?       ?      ? 
1 1 1   -3   36   12 o   20.341   0.9059  424.598   36.855  424.598   36.855   0.0000   0.0000   20.341   0.9059  ?   ?       ?      ? 
1 1 1   -3   36   13 o   18.523   0.8984  352.148   33.280  352.148   33.280   0.0000   0.0000   18.523   0.8984  ?   ?       ?      ? 
1 1 1   -3   36   14 o   4.7048   1.3790   24.111   13.814   24.111   13.814   0.0000   0.0000   4.7048   1.3790  ?   ?       ?      ? 
1 1 1   -3   36   15 o   13.637   0.7490  189.667   20.429  189.667   20.429   0.0000   0.0000   13.637   0.7490  ?   ?       ?      ? 
1 1 1   -3   36   16 o   14.912   0.7329  226.830   21.859  226.830   21.859   0.0000   0.0000   14.912   0.7329  ?   ?       ?      ? 
1 1 1   -3   36   17 o   16.646   0.7092  282.597   23.611  282.597   23.611   0.0000   0.0000   16.646   0.7092  ?   ?       ?      ? 
1 1 1   -3   36   18 o   14.383   0.7437  211.704   21.392  211.704   21.392   0.0000   0.0000   14.383   0.7437  ?   ?       ?      ? 
1 1 1   -3   36   19 o   13.874   0.7637  197.645   21.192  197.645   21.192   0.0000   0.0000   13.874   0.7637  ?   ?       ?      ? 
1 1 1   -3   36   20 o   6.6051   1.2713   48.510   16.184   48.510   16.184   0.0000   0.0000   6.6051   1.2713  ?   ?       ?      ? 
1 1 1   -3   36   21 o   13.247   0.7821  181.554   20.720  181.554   20.720   0.0000   0.0000   13.247   0.7821  ?   ?       ?      ? 
1 1 1   -3   36   22 o   11.378   0.8477  134.902   19.290  134.902   19.290   0.0000   0.0000   11.378   0.8477  ?   ?       ?      ? 
1 1 1   -3   36   23 o   8.1377   1.0521   70.752   17.123   70.752   17.123   0.0000   0.0000   8.1377   1.0521  ?   ?       ?      ? 
1 1 1   -3   36   24 o   3.3744   1.3813   7.4493   14.838   7.4493   14.838   0.0000   0.0000   3.3744   1.3813  ?   ?       ?      ? 
1 1 1   -3   36   25 o   3.1157   1.3426   2.5817   15.188   2.5817   15.188   0.0000   0.0000   3.1157   1.3426  ?   ?       ?      ? 
1 1 1   -3   36   26 o   3.7221   1.4393   13.349   15.233   13.349   15.233   0.0000   0.0000   3.7221   1.4393  ?   ?       ?      ? 
1 1 1   -3   36   27 o   7.4110   1.6372   69.490   23.620   69.490   23.620   0.0000   0.0000   7.4110   1.6372  ?   ?       ?      ? 
1 1 1   -3   37    1 o   19.595   0.6821  389.588   26.731  389.588   26.731   0.0000   0.0000   19.595   0.6821  ?   ?       ?      ? 
1 1 1   -3   37    2 o   26.236   0.7015  699.017   36.810  699.017   36.810   0.0000   0.0000   26.236   0.7015  ?   ?       ?      ? 
1 1 1   -3   37    3 o   8.1750   0.8172   68.245   13.361   68.245   13.361   0.0000   0.0000   8.1750   0.8172  ?   ?       ?      ? 
1 1 1   -3   37    4 o   30.166   0.7309  925.480   44.097  925.480   44.097   0.0000   0.0000   30.166   0.7309  ?   ?       ?      ? 
1 1 1   -3   37    5 o   15.217   0.6665  234.870   20.283  234.870   20.283   0.0000   0.0000   15.217   0.6665  ?   ?       ?      ? 
1 1 1   -3   37    6 o   10.749   0.7278  117.519   15.645  117.519   15.645   0.0000   0.0000   10.749   0.7278  ?   ?       ?      ? 
1 1 1   -3   37    7 o   16.329   0.6625  270.495   21.638  270.495   21.638   0.0000   0.0000   16.329   0.6625  ?   ?       ?      ? 
1 1 1   -3   37    8 o   9.1419   1.1807   87.477   21.588   87.477   21.588   0.0000   0.0000   9.1419   1.1807  ?   ?       ?      ? 
1 1 1   -3   37    9 o   14.976   1.0220  232.319   30.610  232.319   30.610   0.0000   0.0000   14.976   1.0220  ?   ?       ?      ? 
1 1 1   -3   37   10 o   8.3678   1.2633   73.975   21.142   73.975   21.142   0.0000   0.0000   8.3678   1.2633  ?   ?       ?      ? 
1 1 1   -3   37   11 o   12.259   0.9482  155.222   23.247  155.222   23.247   0.0000   0.0000   12.259   0.9482  ?   ?       ?      ? 
1 1 1   -3   37   12 o   19.909   0.8975  408.493   35.736  408.493   35.736   0.0000   0.0000   19.909   0.8975  ?   ?       ?      ? 
1 1 1   -3   37   13 o   8.4679   0.8526   73.778   14.439   73.778   14.439   0.0000   0.0000   8.4679   0.8526  ?   ?       ?      ? 
1 1 1   -3   37   14 o   7.6753   0.9160   60.975   14.062   60.975   14.062   0.0000   0.0000   7.6753   0.9160  ?   ?       ?      ? 
1 1 1   -3   37   15 o   3.6335   1.3502   11.911   13.089   11.911   13.089   0.0000   0.0000   3.6335   1.3502  ?   ?       ?      ? 
1 1 1   -3   37   16 f   2.9512   1.2604   1.5034   13.166   1.5034   13.166   0.0000   0.0000   2.9512   1.2604  ?   ?       ?      ? 
1 1 1   -3   37   17 o   6.5866   1.1932   47.797   15.140   47.797   15.140   0.0000   0.0000   6.5866   1.1932  ?   ?       ?      ? 
1 1 1   -3   37   18 f   12.780   0.7829  169.015   20.012  169.015   20.012   0.0000   0.0000   12.780   0.7829  ?   ?       ?      ? 
1 1 1   -3   37   19 o   12.877   0.7853  171.778   20.224  171.778   20.224   0.0000   0.0000   12.877   0.7853  ?   ?       ?      ? 
1 1 1   -3   37   20 o   9.0806   0.9478   86.980   17.212   86.980   17.212   0.0000   0.0000   9.0806   0.9478  ?   ?       ?      ? 
1 1 1   -3   37   21 o   12.778   0.8059  170.249   20.595  170.249   20.595   0.0000   0.0000   12.778   0.8059  ?   ?       ?      ? 
1 1 1   -3   37   22 o   2.1649   1.0427 -17.4851   13.380 -17.4851   13.380   0.0000   0.0000   2.1649   1.0427  ?   ?       ?      ? 
1 1 1   -3   37   23 o   5.8153   1.3937   40.100   15.998   40.100   15.998   0.0000   0.0000   5.8153   1.3937  ?   ?       ?      ? 
1 1 1   -3   37   24 f   9.9533   0.9262  106.111   18.437  106.111   18.437   0.0000   0.0000   9.9533   0.9262  ?   ?       ?      ? 
1 1 1   -3   37   25 o   2.8839   1.2688   0.4156   14.171   0.4156   14.171   0.0000   0.0000   2.8839   1.2688  ?   ?       ?      ? 
1 1 1   -3   38    1 f   7.8613   0.9005   63.667   14.158   63.667   14.158   0.0000   0.0000   7.8613   0.9005  ?   ?       ?      ? 
1 1 1   -3   38    2 o   17.404   0.6879  308.273   23.946  308.273   23.946   0.0000   0.0000   17.404   0.6879  ?   ?       ?      ? 
1 1 1   -3   38    3 o   20.470   0.6939  426.610   28.409  426.610   28.409   0.0000   0.0000   20.470   0.6939  ?   ?       ?      ? 
1 1 1   -3   38    4 o   5.2095   1.2960   29.934   13.447   29.934   13.447   0.0000   0.0000   5.2095   1.2960  ?   ?       ?      ? 
1 1 1   -3   38    5 o   7.0814   1.0624   52.334   15.047   52.334   15.047   0.0000   0.0000   7.0814   1.0624  ?   ?       ?      ? 
1 1 1   -3   38    6 o   11.108   0.8075  126.549   17.939  126.549   17.939   0.0000   0.0000   11.108   0.8075  ?   ?       ?      ? 
1 1 1   -3   38    7 o   12.003   0.7811  147.624   18.752  147.624   18.752   0.0000   0.0000   12.003   0.7811  ?   ?       ?      ? 
1 1 1   -3   38    8 o   5.0929   1.6972   28.648   20.253   28.648   20.253   0.0000   0.0000   5.0929   1.6972  ?   ?       ?      ? 
1 1 1   -3   38    9 f   14.841   1.0166  229.974   30.175  229.974   30.175   0.0000   0.0000   14.841   1.0166  ?   ?       ?      ? 
1 1 1   -3   38   10 o   4.9477   1.2191   27.052   11.985   27.052   11.985   0.0000   0.0000   4.9477   1.2191  ?   ?       ?      ? 
1 1 1   -3   38   11 o   15.061   0.9049  235.513   27.256  235.513   27.256   0.0000   0.0000   15.061   0.9049  ?   ?       ?      ? 
1 1 1   -3   38   12 f   7.6106   1.1936   62.082   18.168   62.082   18.168   0.0000   0.0000   7.6106   1.1936  ?   ?       ?      ? 
1 1 1   -3   38   13 o   4.8974   1.2601   26.981   12.413   26.981   12.413   0.0000   0.0000   4.8974   1.2601  ?   ?       ?      ? 
1 1 1   -3   38   14 o   3.2522   1.2528   8.6961   11.507   8.6961   11.507   0.0000   0.0000   3.2522   1.2528  ?   ?       ?      ? 
1 1 1   -3   38   15 o   8.4645   0.8547   74.671   14.469   74.671   14.469   0.0000   0.0000   8.4645   0.8547  ?   ?       ?      ? 
1 1 1   -3   38   16 o   3.4549   1.3332   10.150   13.050   10.150   13.050   0.0000   0.0000   3.4549   1.3332  ?   ?       ?      ? 
1 1 1   -3   38   17 o   9.1252   0.9022   87.495   16.465   87.495   16.465   0.0000   0.0000   9.1252   0.9022  ?   ?       ?      ? 
1 1 1   -3   38   18 f   16.632   0.7230  286.287   24.051  286.287   24.051   0.0000   0.0000   16.632   0.7230  ?   ?       ?      ? 
1 1 1   -3   38   19 o   9.9822   0.8697  105.114   17.364  105.114   17.364   0.0000   0.0000   9.9822   0.8697  ?   ?       ?      ? 
1 1 1   -3   38   20 o   12.479   0.8062  163.464   20.122  163.464   20.122   0.0000   0.0000   12.479   0.8062  ?   ?       ?      ? 
1 1 1   -3   38   21 o   5.2186   1.3839   32.563   14.680   32.563   14.680   0.0000   0.0000   5.2186   1.3839  ?   ?       ?      ? 
1 1 1   -3   38   22 o   12.010   0.8376  153.230   20.119  153.230   20.119   0.0000   0.0000   12.010   0.8376  ?   ?       ?      ? 
1 1 1   -3   39    1 o   12.124   0.7456  150.998   18.080  150.998   18.080   0.0000   0.0000   12.124   0.7456  ?   ?       ?      ? 
1 1 1   -3   39    2 o   7.1115   0.9071   52.627   12.902   52.627   12.902   0.0000   0.0000   7.1115   0.9071  ?   ?       ?      ? 
1 1 1   -3   39    3 o   17.802   0.7026  324.744   25.017  324.744   25.017   0.0000   0.0000   17.802   0.7026  ?   ?       ?      ? 
1 1 1   -3   39    4 o   5.7471   1.2047   36.575   13.405   36.575   13.405   0.0000   0.0000   5.7471   1.2047  ?   ?       ?      ? 
1 1 1   -3   39    5 o   5.6749   1.6397   37.920   19.657   37.920   19.657   0.0000   0.0000   5.6749   1.6397  ?   ?       ?      ? 
1 1 1   -3   39    6 o   6.4089   1.1959   45.351   14.765   45.351   14.765   0.0000   0.0000   6.4089   1.1959  ?   ?       ?      ? 
1 1 1   -3   39    7 f   19.423   0.7032  387.582   27.316  387.582   27.316   0.0000   0.0000   19.423   0.7032  ?   ?       ?      ? 
1 1 1   -3   39    8 o   13.354   1.1256  191.096   30.062  191.096   30.062   0.0000   0.0000   13.354   1.1256  ?   ?       ?      ? 
1 1 1   -3   39    9 o   18.417   1.0564  360.819   38.911  360.819   38.911   0.0000   0.0000   18.417   1.0564  ?   ?       ?      ? 
1 1 1   -3   39   10 o   15.686   0.9850  259.878   30.901  259.878   30.901   0.0000   0.0000   15.686   0.9850  ?   ?       ?      ? 
1 1 1   -3   39   11 o   3.9760   1.5962   12.682   19.370   12.682   19.370   0.0000   0.0000   3.9760   1.5962  ?   ?       ?      ? 
1 1 1   -3   39   12 o   3.0294   1.3820  -7.2458   18.567  -7.2458   18.567   0.0000   0.0000   3.0294   1.3820  ?   ?       ?      ? 
1 1 1   -3   39   13 o   3.6906   1.4122   12.465   14.558   12.465   14.558   0.0000   0.0000   3.6906   1.4122  ?   ?       ?      ? 
1 1 1   -3   39   14 o   11.707   0.9043  144.564   21.173  144.564   21.173   0.0000   0.0000   11.707   0.9043  ?   ?       ?      ? 
1 1 1   -3   39   15 o   13.327   0.8449  186.658   22.519  186.658   22.519   0.0000   0.0000   13.327   0.8449  ?   ?       ?      ? 
1 1 1   -3   39   16 o   8.5659   1.1254   80.364   19.280   80.364   19.280   0.0000   0.0000   8.5659   1.1254  ?   ?       ?      ? 
1 1 1   -3   39   17 o   9.1285   0.9111   88.716   16.633   88.716   16.633   0.0000   0.0000   9.1285   0.9111  ?   ?       ?      ? 
1 1 1   -3   39   18 o   6.9983   1.1080   53.956   15.509   53.956   15.509   0.0000   0.0000   6.9983   1.1080  ?   ?       ?      ? 
1 1 1   -3   39   19 o   8.4805   0.9678   77.947   16.415   77.947   16.415   0.0000   0.0000   8.4805   0.9678  ?   ?       ?      ? 
1 1 1   -3   40    1 o   10.336   0.7798  110.752   16.120  110.752   16.120   0.0000   0.0000   10.336   0.7798  ?   ?       ?      ? 
1 1 1   -3   40    2 o   7.6170   0.8823   60.754   13.441   60.754   13.441   0.0000   0.0000   7.6170   0.8823  ?   ?       ?      ? 
1 1 1   -3   40    3 o   5.9634   1.1249   39.285   12.925   39.285   12.925   0.0000   0.0000   5.9634   1.1249  ?   ?       ?      ? 
1 1 1   -3   40    4 o   5.7488   1.2132   37.114   13.510   37.114   13.510   0.0000   0.0000   5.7488   1.2132  ?   ?       ?      ? 
1 1 1   -3   40    5 o   7.9951   0.9215   67.305   14.734   67.305   14.734   0.0000   0.0000   7.9951   0.9215  ?   ?       ?      ? 
1 1 1   -3   40    6 o   12.475   0.7665  161.441   19.125  161.441   19.125   0.0000   0.0000   12.475   0.7665  ?   ?       ?      ? 
1 1 1   -3   40    7 o   6.1670   1.2335   42.901   14.682   42.901   14.682   0.0000   0.0000   6.1670   1.2335  ?   ?       ?      ? 
1 1 1   -3   40    8 o   7.7010   1.5299   70.090   22.734   70.090   22.734   0.0000   0.0000   7.7010   1.5299  ?   ?       ?      ? 
1 1 1   -3   40    9 o   7.2669   1.6021   63.865   22.658   63.865   22.658   0.0000   0.0000   7.2669   1.6021  ?   ?       ?      ? 
1 1 1   -3   40   10 o   5.0761   1.6853   31.574   19.976   31.574   19.976   0.0000   0.0000   5.0761   1.6853  ?   ?       ?      ? 
1 1 1   -3   40   11 o   5.0586   1.6796   31.545   19.841   31.545   19.841   0.0000   0.0000   5.0586   1.6796  ?   ?       ?      ? 
1 1 1   -3   40   12 o   5.1544   1.6958   33.173   20.243   33.173   20.243   0.0000   0.0000   5.1544   1.6958  ?   ?       ?      ? 
1 1 1   -3   40   13 o   9.0042   0.9582   86.978   17.255   86.978   17.255   0.0000   0.0000   9.0042   0.9582  ?   ?       ?      ? 
1 1 1   -3   40   14 o   7.4216   1.1280   60.936   16.743   60.936   16.743   0.0000   0.0000   7.4216   1.1280  ?   ?       ?      ? 
1 1 1   -3   40   15 o   3.3742   1.3959   8.0418   15.358   8.0418   15.358   0.0000   0.0000   3.3742   1.3959  ?   ?       ?      ? 
1 1 1   -3   40   16 o   3.0490   1.3300   2.0553   15.277   2.0553   15.277   0.0000   0.0000   3.0490   1.3300  ?   ?       ?      ? 
1 1 1   -3   41    1 f   4.8773   1.1996   27.326   11.620   27.326   11.620   0.0000   0.0000   4.8773   1.1996  ?   ?       ?      ? 
1 1 1   -3   41    2 o   5.0221   1.2909   29.443   13.037   29.443   13.037   0.0000   0.0000   5.0221   1.2909  ?   ?       ?      ? 
1 1 1   -3   41    3 o   2.6486   1.1136   2.6528   10.010   2.6528   10.010   0.0000   0.0000   2.6486   1.1136  ?   ?       ?      ? 
1 1 1   -3   41    4 o   7.5455   0.9655   61.060   14.570   61.060   14.570   0.0000   0.0000   7.5455   0.9655  ?   ?       ?      ? 
1 1 1   -3   41    5 o   5.3926   1.2481   33.677   13.195   33.677   13.195   0.0000   0.0000   5.3926   1.2481  ?   ?       ?      ? 
1 1 1   -3   41    6 o   10.488   0.8278  116.023   17.363  116.023   17.363   0.0000   0.0000   10.488   0.8278  ?   ?       ?      ? 
1 1 1   -3   41    7 o   3.3421   1.3176   9.5419   12.969   9.5419   12.969   0.0000   0.0000   3.3421   1.3176  ?   ?       ?      ? 
1 1 1   -3   41    8 f   2.3926   1.1572 -21.7659   16.901 -21.7659   16.901   0.0000   0.0000   2.3926   1.1572  ?   ?       ?      ? 
1 1 1   -3   41    9 o   5.9649   1.6969   46.289   21.208   46.289   21.208   0.0000   0.0000   5.9649   1.6969  ?   ?       ?      ? 
1 1 1   -3   41   10 o   2.8575   1.3217  -7.9712   17.808  -7.9712   17.808   0.0000   0.0000   2.8575   1.3217  ?   ?       ?      ? 
1 1 1   -3   41   11 o   3.6441   1.5413   9.1676   19.360   9.1676   19.360   0.0000   0.0000   3.6441   1.5413  ?   ?       ?      ? 
1 1 1   -2    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0    3 o   43.651   0.7932  1911.70   69.138  1888.73   97.846  1934.60   97.705   43.388   1.1293   43.915   1.1141 -0.000000 0.000000 
1 1 1   -2    0    4 o   17.257   0.5152  299.605   17.709  293.696   25.010  305.548   25.079   17.085   0.7350   17.430   0.7223 -0.000000 0.000000 
1 1 1   -2    0    5 o   59.610   1.0135  3569.16  120.628  3666.81  170.312  3470.86  170.877   60.434   1.4108   58.786   1.4554 -0.000000 0.000000 
1 1 1   -2    0    6 o   61.222   1.0394  3761.95  127.103  3751.75  179.432  3772.23  180.071   61.138   1.4693   61.305   1.4706 -0.000000 0.000000 
1 1 1   -2    0    7 o   75.660   1.2435  5746.56  187.918  5817.59  265.453  5675.19  266.060   76.131   1.7455   75.188   1.7715 -0.000000 0.000000 
1 1 1   -2    0    8 o   54.155   0.9520  2941.52  102.947  2866.93  145.264  3016.79  145.915   53.462   1.3606   54.848   1.3320 -0.000000 0.000000 
1 1 1   -2    0    9 o   49.831   0.8993  2490.80   89.478  2535.40  126.169  2445.67  126.917   50.283   1.2564   49.380   1.2871 -0.000000 0.000000 
1 1 1   -2    0   10 o   12.939   0.5572  169.962   14.237  183.505   19.903  155.767   20.375   13.483   0.7432   12.395   0.8305 -0.000000 0.000000 
1 1 1   -2    0   11 o   67.522   1.1378  4576.10  153.457  4589.91  216.485  4562.16  217.560   67.626   1.6027   67.418   1.6156 -0.000000 0.000000 
1 1 1   -2    0   12 o   4.8352   0.8387   27.268   7.0230   23.563   9.7567   31.251   10.117   4.3833   1.2815   5.2871   1.0823 -0.000000 0.000000 
1 1 1   -2    0   13 o   4.0982   0.9444   21.299   7.0217   16.448   9.5248   27.073   10.392   3.4240   1.4070   4.7724   1.2602 -0.000000 0.000000 
1 1 1   -2    0   14 o   10.524   0.6022  113.045   12.397   97.597   17.204  129.731   17.880   9.7492   0.8999   11.299   0.8005 -0.000000 0.000000 
1 1 1   -2    0   15 o   25.124   0.6430  634.721   32.204  637.821   45.023  631.472   46.082   25.189   0.8963   25.059   0.9223 -0.000000 0.000000 
1 1 1   -2    0   16 o   28.500   0.6739  815.919   38.306  798.996   53.593  833.594   54.772   28.197   0.9528   28.803   0.9532 -0.000000 0.000000 
1 1 1   -2    0   17 o   31.234   0.7039  980.102   43.854  985.575   61.339  974.379   62.723   31.325   0.9813   31.142   1.0094 -0.000000 0.000000 
1 1 1   -2    0   18 o   10.831   0.6408  119.747   13.650  116.901   18.896  122.852   19.738   10.696   0.8979   10.966   0.9146 -0.000000 0.000000 
1 1 1   -2    0   19 o   22.414   0.6375  504.880   28.460  494.870   39.575  515.603   40.959   22.184   0.8953   22.644   0.9077 -0.000000 0.000000 
1 1 1   -2    0   20 o   27.130   0.6765  740.372   36.546  766.442   50.929  712.696   52.475   27.629   0.9240   26.631   0.9883 -0.000000 0.000000 
1 1 1   -2    0   21 o   39.134   1.1345  1536.76   88.628   0.0000   0.0000  1536.76   88.628   39.134   1.1345   39.134   1.1345 -0.000000 0.000000 
1 1 1   -2    0   22 o   21.987   0.9384  486.352   41.092   0.0000   0.0000  486.352   41.092   21.987   0.9384   21.987   0.9384 -0.000000 0.000000 
1 1 1   -2    0   23 o   13.936   0.9746  197.179   26.858   0.0000   0.0000  197.179   26.858   13.936   0.9746   13.936   0.9746 -0.000000 0.000000 
1 1 1   -2    0   24 o   77.631   1.8176  6053.46  281.857  6053.46  281.857   0.0000   0.0000   77.631   1.8176   77.631   1.8176 -0.000000 0.000000 
1 1 1   -2    0   25 f   51.835   1.3305  2696.29  137.729  2696.29  137.729   0.0000   0.0000   51.835   1.3305   51.835   1.3305 -0.000000 0.000000 
1 1 1   -2    0   26 o   21.351   0.9685  459.088   41.161  459.088   41.161   0.0000   0.0000   21.351   0.9685   21.351   0.9685 -0.000000 0.000000 
1 1 1   -2    0   27 o   46.930   0.8959  2210.61   83.941  2173.74  117.584  2248.94  119.869   46.530   1.2656   47.330   1.2684 -0.000000 0.000000 
1 1 1   -2    0   28 o   42.469   0.8497  1809.33   71.966  1698.89  100.142  1927.28  103.492   41.125   1.2200   43.814   1.1830 -0.000000 0.000000 
1 1 1   -2    0   29 o   52.744   0.9715  2794.71  102.299  2768.33  142.939  2822.41  146.470   52.490   1.3637   52.998   1.3840 -0.000000 0.000000 
1 1 1   -2    0   30 o   42.826   0.8609  1844.63   73.538  1866.22  102.251  1821.50  105.840   43.091   1.1885   42.560   1.2458 -0.000000 0.000000 
1 1 1   -2    0   31 o   15.442   1.0315  242.187   31.530  242.187   31.530   0.0000   0.0000   15.442   1.0315   15.442   1.0315 -0.000000 0.000000 
1 1 1   -2    0   32 o   8.9731   1.4364   86.856   23.798   86.856   23.798   0.0000   0.0000   8.9731   1.4364   8.9731   1.4364 -0.000000 0.000000 
1 1 1   -2    0   33 o   25.338   0.7177  644.611   36.303  644.611   36.303   0.0000   0.0000   25.338   0.7177   25.338   0.7177 -0.000000 0.000000 
1 1 1   -2    0   34 o   55.836   1.0124  3131.22  112.977  3131.22  112.977   0.0000   0.0000   55.836   1.0124   55.836   1.0124 -0.000000 0.000000 
1 1 1   -2    0   35 o   4.1501   1.8068   24.889   15.550   24.889   15.550   0.0000   0.0000   4.1501   1.8068   4.1501   1.8068 -0.000000 0.000000 
1 1 1   -2    0   36 o   41.518   0.8466  1730.82   70.231  1730.82   70.231   0.0000   0.0000   41.518   0.8466   41.518   0.8466 -0.000000 0.000000 
1 1 1   -2    0   37 o   15.203   0.7653  233.507   23.135  233.507   23.135   0.0000   0.0000   15.203   0.7653   15.203   0.7653 -0.000000 0.000000 
1 1 1   -2    0   38 o   22.031   0.7154  488.188   31.447  488.188   31.447   0.0000   0.0000   22.031   0.7154   22.031   0.7154 -0.000000 0.000000 
1 1 1   -2    0   39 o   30.924   1.0479  965.308   64.639  965.308   64.639   0.0000   0.0000   30.924   1.0479   30.924   1.0479 -0.000000 0.000000 
1 1 1   -2    0   40 o   21.308   0.7308  457.033   31.062  457.033   31.062   0.0000   0.0000   21.308   0.7308   21.308   0.7308 -0.000000 0.000000 
1 1 1   -2    0   41 o   30.561   1.1111  944.874   67.713  944.874   67.713   0.0000   0.0000   30.561   1.1111   30.561   1.1111 -0.000000 0.000000 
1 1 1   -2    0   42 o   11.839   1.3191  146.846   30.241  146.846   30.241   0.0000   0.0000   11.839   1.3191   11.839   1.3191 -0.000000 0.000000 
1 1 1   -2    0   43 o   31.277   1.1194  991.533   69.818  991.533   69.818   0.0000   0.0000   31.277   1.1194   31.277   1.1194 -0.000000 0.000000 
1 1 1   -2    0   44 o   3.0192   1.8672   7.4565   22.283   7.4565   22.283   0.0000   0.0000   3.0192   1.8672   3.0192   1.8672 -0.000000 0.000000 
1 1 1   -2    0   45 o   29.623   1.0547  890.779   62.306  890.779   62.306   0.0000   0.0000   29.623   1.0547   29.623   1.0547 -0.000000 0.000000 
1 1 1   -2    0   46 o   12.993   1.1830  175.802   30.157  175.802   30.157   0.0000   0.0000   12.993   1.1830   12.993   1.1830 -0.000000 0.000000 
1 1 1   -2    0   47 o   4.3065   1.9072   27.796   17.315   27.796   17.315   0.0000   0.0000   4.3065   1.9072   4.3065   1.9072 -0.000000 0.000000 
1 1 1   -2    0   48 o   2.7203   1.6391   8.2394   16.216   8.2394   16.216   0.0000   0.0000   2.7203   1.6391   2.7203   1.6391 -0.000000 0.000000 
1 1 1   -2    0   49 o   13.198   0.8413  178.667   22.001  178.667   22.001   0.0000   0.0000   13.198   0.8413   13.198   0.8413 -0.000000 0.000000 
1 1 1   -2    0   50 o   1.5746   1.1131 -16.6044   14.269 -16.6044   14.269   0.0000   0.0000   1.5746   1.1131   1.5746   1.1131 -0.000000 0.000000 
1 1 1   -2    0   51 o   15.542   0.7748  247.551   23.947  247.551   23.947   0.0000   0.0000   15.542   0.7748   15.542   0.7748 -0.000000 0.000000 
1 1 1   -2    0   52 o   9.3552   1.0244   93.647   18.583   93.647   18.583   0.0000   0.0000   9.3552   1.0244   9.3552   1.0244 -0.000000 0.000000 
1 1 1   -2    0   53 f   16.542   0.7731  282.112   25.449  282.112   25.449   0.0000   0.0000   16.542   0.7731   16.542   0.7731 -0.000000 0.000000 
1 1 1   -2    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1    2 o   67.112   0.9687  4534.86  122.493  4474.17  211.693  4565.40  150.190   66.734   1.5861   67.491   1.1127 -0.7563248 1.937450 
1 1 1   -2    1    3 o   47.781   0.5968  2286.39   57.032  2282.26   80.596  2290.53   80.716   47.738   0.8442   47.824   0.8439 -0.8647537E-01 1.193618 
1 1 1   -2    1    4 o   55.082   0.6661  3040.82   73.380  3006.51  103.750  3075.16  103.800   54.770   0.9471   55.393   0.9369 -0.6231422 1.332259 
1 1 1   -2    1    5 o   51.092   0.6332  2615.40   64.697  2571.20   91.503  2659.58   91.487   50.660   0.9031   51.525   0.8878 -0.8649750 1.266410 
1 1 1   -2    1    6 o   29.134   0.4525  849.424   26.367  852.999   37.296  845.852   37.280   29.195   0.6387   29.073   0.6412 0.1226463 0.9050176 
1 1 1   -2    1    7 o   54.988   0.6763  3027.46   74.375  3046.34  105.195  3008.59  105.169   55.159   0.9536   54.816   0.9593 0.3433151 1.352592 
1 1 1   -2    1    8 o   40.574   0.5512  1647.42   44.725  1643.90   63.266  1650.94   63.234   40.530   0.7805   40.617   0.7784 -0.8681870E-01 1.102302 
1 1 1   -2    1    9 o   71.145   0.8349  5070.05  118.797  5009.06  168.016  5131.03  167.992   70.717   1.1880   71.574   1.1736 -0.8572083 1.669867 
1 1 1   -2    1   10 o   53.294   0.6661  2843.57   70.995  2798.81  100.432  2888.29  100.372   52.874   0.9497   53.713   0.9343 -0.8395309 1.332282 
1 1 1   -2    1   11 o  104.902   1.1786 11052.68  247.285 11024.59  349.702 11080.77  349.725  104.769   1.6689  105.036   1.6648 -0.2677383 2.357290 
1 1 1   -2    1   12 o   41.794   0.5695  1749.63   47.601  1780.47   67.335  1718.83   67.299   42.163   0.7985   41.425   0.8123 0.7374916 1.139058 
1 1 1   -2    1   13 o   30.475   0.4841  930.841   29.474  983.465   41.718  878.394   41.648   31.337   0.6656   29.613   0.7032 1.723793 0.9682674 
1 1 1   -2    1   14 o   15.816   0.4113  250.643   12.998  262.718   18.361  238.512   18.404   16.199   0.5667   15.433   0.5962 0.7653055 0.8226073 
1 1 1   -2    1   15 f   16.690   0.4164  279.077   13.885  293.074   19.642  265.096   19.631   17.109   0.5740   16.271   0.6032 0.8381557 0.8327025 
1 1 1   -2    1   16 o   43.599   0.5897  1905.42   51.419  1923.41   72.738  1887.46   72.698   43.806   0.8302   43.393   0.8377 0.4122086 1.179395 
1 1 1   -2    1   17 o   14.262   0.4228  203.677   12.051  194.321   16.998  213.133   17.089   13.932   0.6100   14.592   0.5856 -0.6594124 0.8455831 
1 1 1   -2    1   18 o   35.219   0.5253  1241.92   36.997  1229.02   52.344  1254.79   52.300   35.036   0.7470   35.402   0.7387 -0.3658295 1.050529 
1 1 1   -2    1   19 o   59.133   0.7298  3503.54   86.306  3459.35  122.098  3547.67  122.014   58.760   1.0390   59.507   1.0252 -0.7468567 1.459615 
1 1 1   -2    1   20 o   40.591   0.6941  1635.57   53.161  1694.09   92.736  1606.92   64.880   41.117   1.1277   40.065   0.8097 1.051949 1.388269 
1 1 1   -2    1   21 o   52.788   0.9611  2794.57  101.445  2726.73  143.516  2862.32  143.413   52.146   1.3761   53.430   1.3421 -1.284328 1.922178 
1 1 1   -2    1   22 o   25.210   0.6780  636.384   34.183  645.246   48.393  627.559   48.292   25.385   0.9532   25.034   0.9645 0.3507195 1.356036 
1 1 1   -2    1   23 o   26.499   0.6762  702.689   35.836  702.689   35.836   0.0000   0.0000   26.499   0.6762  ?   ?       ?      ? 
1 1 1   -2    1   24 o   8.4613   0.7783   71.922   13.133   66.329   18.698   77.368   18.451   8.1351   1.1492   8.7876   1.0498 -0.6525059 1.556538 
1 1 1   -2    1   25 o   28.004   0.6921  786.113   38.732  765.463   55.447  805.792   54.127   27.643   1.0029   28.364   0.9541 -0.7211647 1.384276 
1 1 1   -2    1   26 o   41.047   0.6928  1646.80   54.353  1826.30   93.610  1555.51   66.760   42.683   1.0966   39.411   0.8470 3.271873 1.385573 
1 1 1   -2    1   27 f   47.223   0.6362  2234.12   60.080  2268.50   85.001  2199.81   84.929   47.586   0.8931   46.859   0.9062 0.7272148 1.272364 
1 1 1   -2    1   28 o   22.367   0.5008  501.592   22.272  433.205   31.106  573.535   31.905   20.799   0.7478   23.935   0.6665 -3.136299 1.001699 
1 1 1   -2    1   29 o   20.137   0.5078  407.030   20.383  367.836   28.808  446.322   28.843   19.163   0.7517   21.112   0.6831 -1.948748 1.015689 
1 1 1   -2    1   30 o   46.913   0.7852  2232.26   69.442  2148.22  119.088  2275.55   85.478   46.198   1.2889   47.628   0.8974 -1.429062 1.570495 
1 1 1   -2    1   31 o   20.017   0.5983  397.499   22.963  417.667   38.833  386.656   28.475   20.395   0.9520   19.640   0.7249 0.7547646 1.196609 
1 1 1   -2    1   32 o   9.0374   0.8349   84.422   14.203   75.727   23.926   89.153   17.650   8.6559   1.3821   9.4189   0.9369 -0.7630348 1.669723 
1 1 1   -2    1   33 o   15.214   0.5343  232.320   16.252  223.948   22.879  240.846   23.089   14.937   0.7659   15.491   0.7452 -0.5548296 1.068596 
1 1 1   -2    1   34 o   15.350   0.5350  237.939   16.277  201.651   23.038  274.109   23.000   14.170   0.8129   16.530   0.6957 -2.360319 1.069990 
1 1 1   -2    1   35 o   25.490   0.5087  652.692   25.914  623.393   36.656  681.966   36.641   24.916   0.7356   26.065   0.7029 -1.148994 1.017436 
1 1 1   -2    1   36 o   11.572   0.5980  134.753   13.833  130.121   19.615  139.335   19.510   11.373   0.8623   11.772   0.8287 -0.3984861 1.195971 
1 1 1   -2    1   37 o   36.851   0.5680  1366.24   41.858  1345.22   59.183  1387.28   59.209   36.566   0.8093   37.136   0.7972 -0.5705070 1.135965 
1 1 1   -2    1   38 o   28.374   0.5228  809.784   29.654  778.705   41.835  841.168   42.039   27.824   0.7518   28.924   0.7267 -1.099936 1.045601 
1 1 1   -2    1   39 o   27.000   0.5175  733.285   27.940  716.785   39.405  749.968   39.622   26.693   0.7381   27.307   0.7255 -0.6136189 1.034968 
1 1 1   -2    1   40 o   15.787   0.5425  250.996   17.120  242.251   24.231  259.714   24.192   15.510   0.7811   16.063   0.7530 -0.5532646 1.085007 
1 1 1   -2    1   41 o   19.333   0.6510  378.226   23.510  376.316   41.362  379.137   28.574   19.260   1.0738   19.405   0.7362 -0.1457272 1.301964 
1 1 1   -2    1   42 o   19.800   0.7594  398.175   30.072  402.634   42.564  393.732   42.492   19.912   1.0688   19.688   1.0791 0.2242870 1.518811 
1 1 1   -2    1   43 o   18.756   0.7795  358.750   29.216  348.267   41.778  368.784   40.873   18.479   1.1304   19.033   1.0737 -0.5547218 1.559099 
1 1 1   -2    1   44 o   30.732   0.7534  963.062   46.306  966.836   65.474  959.286   65.498   30.793   1.0631   30.670   1.0678 0.1230526 1.506796 
1 1 1   -2    1   45 o   15.632   0.7716  250.244   24.117  244.922   33.670  255.852   34.561   15.462   1.0888   15.802   1.0936 -0.3395739 1.543151 
1 1 1   -2    1   46 o   8.3107   0.9616   67.757   14.961   45.154   18.718  107.745   24.896   6.4279   1.4858   10.194   1.2212 -3.765645 1.923216 
1 1 1   -2    1   47 o   28.958   0.5395  852.870   31.247  844.234   44.177  861.517   44.202   28.809   0.7667   29.107   0.7593 -0.2981358 1.079069 
1 1 1   -2    1   48 o   17.647   0.5428  317.824   19.115  343.056   27.125  292.934   26.941   18.356   0.7389   16.938   0.7953 1.417761 1.085522 
1 1 1   -2    1   49 o   6.6333   0.9544   48.498   12.230   52.187   17.515   44.988   17.085   6.8985   1.3175   6.3682   1.3812 0.5302582 1.908799 
1 1 1   -2    1   50 o   4.8462   1.0038   25.987   11.252   11.931   16.207   39.069   15.635   3.8035   1.4807   5.8889   1.3556 -2.085385 2.007527 
1 1 1   -2    1   51 o   5.3762   1.0073   33.514   11.573   20.309   16.394   46.633   16.340   4.3330   1.5245   6.4193   1.3169 -2.086339 2.014503 
1 1 1   -2    1   52 o   4.4265   1.0459   22.158   11.217   14.793   15.992   29.291   15.739   3.8874   1.4819   4.9657   1.4763 -1.078256 2.091752 
1 1 1   -2    1   53 o   5.5538   1.0230   38.205   11.910   26.132   17.388   48.876   16.347   4.6406   1.5726   6.4670   1.3088 -1.826437 2.045968 
1 1 1   -2    2    1 o   38.573   0.6638  1502.63   48.383  1452.85   82.710  1528.52   59.654   38.072   1.0862   39.074   0.7634 -1.001873 1.327642 
1 1 1   -2    2    2 o   25.291   0.5082  636.385   24.475  653.096   41.791  627.660   30.195   25.538   0.8182   25.043   0.6029 0.4940968 1.016332 
1 1 1   -2    2    3 o   44.815   0.6972  2009.57   59.027  2024.34  102.002  2002.14   72.377   44.921   1.1353   44.709   0.8094 0.2122383 1.394327 
1 1 1   -2    2    4 o   7.5025   0.3341   56.403   5.0039   59.808   7.0435   52.933   7.1102   7.7316   0.4555   7.2734   0.4888 0.4582586 0.6681226 
1 1 1   -2    2    5 o   93.759   1.0558  8830.19  197.984  8861.86  280.039  8798.53  279.944   93.928   1.4907   93.591   1.4956 0.3375854 2.111622 
1 1 1   -2    2    6 o   32.931   0.4815  1085.30   31.709  1068.96   44.857  1101.61   44.831   32.683   0.6862   33.178   0.6756 -0.4956093 0.9630013 
1 1 1   -2    2    7 o   92.480   1.0464  8576.77  193.544  8518.74  273.736  8634.79  273.689   92.166   1.4850   92.794   1.4747 -0.6274490 2.092851 
1 1 1   -2    2    8 o   23.862   0.4257  569.641   20.314  565.193   28.740  574.083   28.718   23.769   0.6046   23.955   0.5994 -0.1862812 0.8513560 
1 1 1   -2    2    9 o   99.830   1.1233  9995.74  224.273 10033.32  317.199  9958.18  317.140  100.018   1.5857   99.642   1.5914 0.3763123 2.246564 
1 1 1   -2    2   10 o   15.243   0.3919  232.609   11.935  219.882   16.882  245.325   16.874   14.825   0.5694   15.660   0.5388 -0.8346195 0.7838657 
1 1 1   -2    2   11 f   51.182   0.6488  2623.40   66.414  2624.41   93.931  2622.39   93.917   51.191   0.9175   51.172   0.9177 0.1979828E-01 1.297623 
1 1 1   -2    2   12 o   17.104   0.4055  292.899   13.864  280.401   19.578  305.470   19.636   16.738   0.5848   17.470   0.5620 -0.7328110 0.8110862 
1 1 1   -2    2   13 o   23.476   0.4393  552.109   20.613  530.058   29.184  574.060   29.118   23.007   0.6343   23.944   0.6080 -0.9372540 0.8786299 
1 1 1   -2    2   14 o   10.954   0.4136  120.631   9.0003  104.042   12.689  137.427   12.768   10.192   0.6225   11.716   0.5449 -1.523756 0.8272728 
1 1 1   -2    2   15 o   27.366   0.4663  750.256   25.509  780.727   36.134  719.982   36.017   27.921   0.6471   26.811   0.6717 1.109720 0.9326478 
1 1 1   -2    2   16 o   55.065   0.6906  3042.02   76.050  3026.54  107.570  3057.50  107.532   54.924   0.9793   55.206   0.9739 -0.2811775 1.381114 
1 1 1   -2    2   17 o   32.310   0.5031  1045.85   32.489  1093.32   45.996  998.590   45.898   33.043   0.6960   31.577   0.7268 1.465847 1.006287 
1 1 1   -2    2   18 o   16.864   0.4308  285.314   14.473  255.707   20.447  315.046   20.489   15.984   0.6396   17.743   0.5774 -1.759335 0.8616514 
1 1 1   -2    2   19 o   78.140   0.9121  6123.85  142.533  6207.17  201.641  6040.65  201.502   78.672   1.2815   77.607   1.2982 1.065376 1.824196 
1 1 1   -2    2   20 o   6.3100   0.8093   44.567   8.8669   31.956   15.999   50.157   10.653   5.5409   1.4330   7.0790   0.7524 -1.538123 1.618518 
1 1 1   -2    2   21 o  103.671   1.6667 10838.80  345.378 11260.79  488.651 10417.54  488.227  105.704   2.3114  101.637   2.4018 4.066223 3.333368 
1 1 1   -2    2   22 f   53.925   0.9776  2916.16  105.410  2856.20  149.192  2975.93  148.952   53.369   1.3977   54.480   1.3670 -1.110355 1.955104 
1 1 1   -2    2   23 o   44.155   0.8511  1951.78   75.159  1951.78   75.159   0.0000   0.0000   44.155   0.8511  ?   ?       ?      ? 
1 1 1   -2    2   24 o   48.001   0.8905  2310.58   85.484  2336.35  120.756  2284.69  121.030   48.271   1.2508   47.732   1.2678 0.5384140 1.780980 
1 1 1   -2    2   25 o   12.199   0.7295  150.596   17.532  139.120   26.617  159.389   23.300   11.782   1.1296   12.616   0.9235 -0.8337231 1.459014 
1 1 1   -2    2   26 o   14.809   0.6352  225.486   17.289  204.613   30.605  235.270   20.953   14.287   1.0711   15.331   0.6833 -1.043761 1.270473 
1 1 1   -2    2   27 o   59.414   0.7425  3538.99   88.225  3496.51  124.841  3581.38  124.696   59.057   1.0570   59.771   1.0431 -0.7143669 1.485001 
1 1 1   -2    2   28 o   12.545   0.5625  157.149   14.078  142.556   19.379  173.458   20.486   11.930   0.8122   13.160   0.7783 -1.230556 1.124932 
1 1 1   -2    2   29 o   23.347   0.5007  545.937   23.376  529.885   32.947  562.208   33.171   23.001   0.7162   23.693   0.7000 -0.6919880 1.001490 
1 1 1   -2    2   30 o   8.9828   0.8300   77.774   14.540   96.892   24.059   66.774   18.250   9.8142   1.2257   8.1513   1.1194 1.662908 1.659968 
1 1 1   -2    2   31 o   67.313   0.9535  4611.73  111.125  4483.00  220.412  4655.60  128.676   66.534   1.6564   68.091   0.9449 -1.557396 1.906935 
1 1 1   -2    2   32 o   20.235   0.5772  416.673   20.493  399.070   39.712  423.062   23.925   19.921   0.9968   20.549   0.5822 -0.6280575 1.154309 
1 1 1   -2    2   33 o   32.931   0.6500  1087.78   40.673  1099.05   69.481  1081.90   50.167   33.033   1.0517   32.830   0.7640 0.2031441 1.299932 
1 1 1   -2    2   34 o   50.813   0.6716  2597.42   68.244  2555.35   96.499  2639.51   96.525   50.399   0.9573   51.227   0.9421 -0.8281326 1.343174 
1 1 1   -2    2   35 o   26.643   0.5112  712.808   27.238  709.456   38.557  716.147   38.483   26.581   0.7253   26.706   0.7205 -0.1257725 1.022328 
1 1 1   -2    2   36 o   25.146   0.5098  635.529   25.594  681.482   36.268  589.944   36.122   26.056   0.6960   24.236   0.7452 1.819731 1.019681 
1 1 1   -2    2   37 o   21.258   0.5052  454.568   21.451  480.749   30.285  428.207   30.389   21.876   0.6922   20.640   0.7362 1.236168 1.010480 
1 1 1   -2    2   38 o   24.961   0.5089  626.453   25.400  620.569   36.076  632.238   35.769   24.843   0.7261   25.078   0.7132 -0.2348938 1.017729 
1 1 1   -2    2   39 o   32.603   0.5442  1069.88   35.487  1068.55   50.214  1071.20   50.157   32.582   0.7706   32.623   0.7687 -0.4088974E-01 1.088457 
1 1 1   -2    2   40 o   20.596   0.5151  427.768   21.144  468.370   29.896  387.128   29.909   21.582   0.6926   19.610   0.7626 1.972338 1.030178 
1 1 1   -2    2   41 o   10.595   0.8212  110.321   16.213  124.886   29.503  104.019   19.406   11.051   1.3349   10.140   0.9569 0.9106236 1.642448 
1 1 1   -2    2   42 o   14.215   0.8554  206.113   24.314  204.441   34.584  207.747   34.190   14.155   1.2216   14.275   1.1976 -0.1195288 1.710717 
1 1 1   -2    2   43 o   5.3599   1.9139   26.950   25.929   0.0000   0.0000   26.950   25.929  ?   ?    5.3599   1.9139      ?      ? 
1 1 1   -2    2   44 o   5.5097   1.3247   30.352   17.344   28.511   23.114   32.725   26.238   5.3351   1.8131   5.6843   1.9318 -0.3492498 2.649365 
1 1 1   -2    2   45 o   31.621   0.7636  1024.87   48.244  973.871   68.227  1075.87   68.227   30.814   1.1071   32.427   1.0520 -1.612827 1.527193 
1 1 1   -2    2   46 o   8.0780   0.9911   66.184   14.973   58.951   18.315   80.758   25.998   7.5406   1.2144   8.6154   1.5665 -1.074739 1.982118 
1 1 1   -2    2   47 f   14.086   0.5830  203.274   16.324  227.789   23.017  178.464   23.154   14.962   0.7691   13.210   0.8764 1.752505 1.166046 
1 1 1   -2    2   48 o   7.0823   0.9172   54.366   12.513   54.427   17.661   54.304   17.731   7.0877   1.2936   7.0768   1.3007 0.1097488E-01 1.834427 
1 1 1   -2    2   49 o   14.643   0.5714  219.894   16.729  218.724   23.341  221.129   23.989   14.607   0.7990   14.679   0.8171 -0.7180405E-01 1.142843 
1 1 1   -2    2   50 o   5.8358   0.9578   38.477   11.504   24.764   16.415   51.714   16.127   4.7092   1.5259   6.9624   1.1582 -2.253267 1.915672 
1 1 1   -2    2   51 f   4.6190   1.0477   24.172   11.148   29.365   15.582   18.727   15.957   5.0320   1.4616   4.2060   1.5014 0.8259645 2.095401 
1 1 1   -2    2   52 o   3.3987   0.9640   7.2522   10.464   15.525   14.625  -1.4273   14.979   3.8792   1.4300   2.9182   1.2932 0.9610183 1.927972 
1 1 1   -2    2   53 o   8.6012   0.7398   80.757   12.725   81.868   18.107   79.673   17.886   8.6601   1.0454   8.5422   1.0469 0.1179256 1.479524 
1 1 1   -2    3    1 o   34.343   0.6087  1176.90   39.916  1197.54   67.625  1165.87   49.448   34.564   0.9783   34.122   0.7246 0.4418144 1.217366 
1 1 1   -2    3    2 o   32.023   0.5730  1029.04   34.870  1021.16   59.322  1033.19   43.103   31.921   0.9292   32.125   0.6709 -0.2041893 1.146058 
1 1 1   -2    3    3 o   55.336   0.8275  3094.53   86.121  3005.38  148.756  3139.48  105.621   54.701   1.3597   55.972   0.9435 -1.270798 1.655018 
1 1 1   -2    3    4 o   22.098   0.3906  488.676   17.257  476.334   24.378  501.074   24.434   21.818   0.5587   22.378   0.5459 -0.5597477 0.7811165 
1 1 1   -2    3    5 o   26.985   0.4308  728.811   23.242  755.332   32.921  702.456   32.818   27.475   0.5991   26.495   0.6193 0.9796696 0.8616703 
1 1 1   -2    3    6 o   49.901   0.6265  2492.87   62.516  2533.54   88.473  2452.31   88.350   50.308   0.8793   49.494   0.8925 0.8137817 1.252920 
1 1 1   -2    3    7 o   34.672   0.4997  1203.23   34.634  1162.75   49.013  1243.60   48.947   34.089   0.7189   35.255   0.6942 -1.166069 0.9993559 
1 1 1   -2    3    8 o   23.370   0.4234  546.393   19.787  541.840   28.012  550.927   27.955   23.273   0.6018   23.467   0.5956 -0.1944447 0.8467358 
1 1 1   -2    3    9 o   63.136   0.7582  3993.12   95.690  3851.42  135.390  4134.56  135.262   62.015   1.0916   64.257   1.0525 -2.242439 1.516359 
1 1 1   -2    3   10 o   23.282   0.4292  542.329   19.984  551.867   28.309  532.856   28.213   23.486   0.6027   23.078   0.6113 0.4082298 0.8584249 
1 1 1   -2    3   11 o   92.991   1.0569  8686.71  196.547  8586.09  277.982  8787.30  277.937   92.450   1.5034   93.531   1.4858 -1.081924 2.113733 
1 1 1   -2    3   12 o   33.361   0.5021  1114.70   33.492  1139.14   47.400  1090.32   47.331   33.727   0.7027   32.995   0.7172 0.7315788 1.004113 
1 1 1   -2    3   13 o   46.182   0.6084  2138.56   56.192  2146.44   79.528  2130.71   79.406   46.267   0.8594   46.097   0.8613 0.1700516 1.216742 
1 1 1   -2    3   14 o   27.039   0.4629  732.444   25.021  757.400   35.427  707.606   35.343   27.499   0.6442   26.578   0.6649 0.9206791 0.9257460 
1 1 1   -2    3   15 o   33.151   0.5056  1101.09   33.511  1132.25   47.436  1070.05   47.347   33.620   0.7055   32.682   0.7244 0.9380264 1.011121 
1 1 1   -2    3   16 o   7.0925   0.4855   50.489   6.8419   43.324   9.5725   57.974   9.7829   6.5762   0.7278   7.6087   0.6429 -1.032532 0.9710812 
1 1 1   -2    3   17 o   27.492   0.4719  757.003   25.932  728.624   36.712  785.264   36.635   26.977   0.6804   28.007   0.6540 -1.030176 0.9437907 
1 1 1   -2    3   18 o   10.699   0.4468  114.612   9.5367  125.193   13.603  104.384   13.374   11.185   0.6081   10.213   0.6548 0.9723454 0.8935897 
1 1 1   -2    3   19 o   71.356   0.8466  5104.50  120.810  5174.23  170.942  5034.92  170.760   71.844   1.1897   70.868   1.2048 0.9759903 1.693160 
1 1 1   -2    3   20 o   11.807   0.5730  140.570   12.563  136.758   22.248  142.356   15.222   11.686   0.9519   11.928   0.6381 -0.2413301 1.145993 
1 1 1   -2    3   21 o   31.819   0.6271  1013.04   37.398  1015.37   65.590  1011.91   45.524   31.840   1.0300   31.799   0.7158 0.4149246E-01 1.254299 
1 1 1   -2    3   22 o   26.162   0.6851  685.331   35.843  691.142   50.741  679.543   50.640   26.272   0.9657   26.051   0.9719 0.2216110 1.370100 
1 1 1   -2    3   23 o   37.759   0.7837  1427.11   59.183  1427.11   59.183   0.0000   0.0000   37.759   0.7837  ?   ?       ?      ? 
1 1 1   -2    3   24 o   52.643   0.9535  2775.64  100.388  2775.64  100.388   0.0000   0.0000   52.643   0.9535  ?   ?       ?      ? 
1 1 1   -2    3   25 o   63.610   1.0942  4063.64  139.173  4173.20  197.026  3954.54  196.615   64.469   1.5281   62.751   1.5666 1.718124 2.188438 
1 1 1   -2    3   26 f   45.328   0.7371  2024.95   63.565  2169.70  109.838  1952.06   77.943   46.511   1.1808   44.146   0.8828 2.365540 1.474299 
1 1 1   -2    3   27 o   17.843   0.6068  315.522   20.682  330.262   35.239  307.777   25.545   18.153   0.9706   17.533   0.7285 0.6205311 1.213572 
1 1 1   -2    3   28 o   30.632   0.6381  946.180   36.959  922.092   63.232  958.679   45.549   30.324   1.0426   30.941   0.7361 -0.6174068 1.276270 
1 1 1   -2    3   29 o   62.140   0.9422  3899.76  110.441  3835.51  190.197  3932.44  135.654   61.691   1.5415   62.589   1.0837 -0.8973961 1.884329 
1 1 1   -2    3   30 o   12.082   0.6819  151.488   14.422  136.107   27.570  157.283   16.922   11.634   1.1849   12.530   0.6753 -0.8960857 1.363829 
1 1 1   -2    3   31 o   25.613   0.5878  670.056   26.281  633.648   51.174  683.098   30.628   25.111   1.0190   26.115   0.5864 -1.004314 1.175659 
1 1 1   -2    3   32 o   17.885   0.5846  325.310   18.392  312.288   35.527  330.078   21.496   17.620   1.0081   18.150   0.5922 -0.5296478 1.169197 
1 1 1   -2    3   33 o   14.209   0.6638  209.167   17.638  184.954   29.982  221.982   21.812   13.545   1.1068   14.873   0.7333 -1.327721 1.327669 
1 1 1   -2    3   34 o   24.396   0.5032  597.263   24.541  575.893   34.643  618.788   34.769   23.956   0.7230   24.835   0.7000 -0.8788452 1.006381 
1 1 1   -2    3   35 o   29.753   0.6315  889.516   35.708  895.597   60.917  886.333   44.075   29.801   1.0221   29.706   0.7419 0.9580231E-01 1.262909 
1 1 1   -2    3   36 o   7.4708   0.7774   56.339   11.613   55.124   16.394   57.563   16.454   7.3893   1.1093   7.5523   1.0893 -0.1629767 1.554739 
1 1 1   -2    3   37 o   21.669   0.5059  472.542   21.884  440.301   30.998  504.582   30.901   20.927   0.7406   22.411   0.6894 -1.483566 1.011831 
1 1 1   -2    3   38 o   15.398   0.5330  238.505   16.415  237.731   23.216  239.278   23.213   15.373   0.7551   15.423   0.7525 -0.5025291E-01 1.066077 
1 1 1   -2    3   39 o   33.696   0.5511  1143.30   37.125  1183.16   52.561  1103.61   52.443   34.286   0.7665   33.106   0.7920 1.179844 1.102217 
1 1 1   -2    3   40 o   21.280   0.7324  459.332   31.034  448.689   45.796  468.371   42.202   21.038   1.0884   21.522   0.9804 -0.4839668 1.464861 
1 1 1   -2    3   41 o   13.259   0.8265  179.081   21.880  175.544   31.698  182.300   30.240   13.127   1.2074   13.392   1.1290 -0.2657528 1.653034 
1 1 1   -2    3   42 o   7.1758   1.3125   55.764   19.057   63.523   27.344   48.436   26.574   7.6531   1.8141   6.6986   1.8973 0.9544845 2.625040 
1 1 1   -2    3   43 o   32.720   0.7892  1092.77   51.545  1112.76   71.097  1070.62   74.837   33.059   1.0753   32.382   1.1555 0.6767387 1.578478 
1 1 1   -2    3   44 o   4.6864   1.2587   14.202   16.881   1.5917   22.671   29.891   25.288   3.8861   1.6566   5.4868   1.8955 -1.600702 2.517414 
1 1 1   -2    3   45 o   9.5719   0.9729   95.289   18.616   99.525   26.623   91.236   26.041   9.7841   1.3605   9.3597   1.3911 0.4244013 1.945817 
1 1 1   -2    3   46 o   4.6194   1.1489   20.977   13.385   26.377   16.753   11.446   22.258   4.9705   1.5328   4.2682   1.7119 0.7022820 2.297811 
1 1 1   -2    3   47 o   16.849   0.5468  289.138   18.409  302.613   26.034  275.661   26.035   17.249   0.7547   16.449   0.7914 0.7998219 1.093535 
1 1 1   -2    3   48 o   16.788   0.5441  287.491   18.267  289.261   25.790  285.709   25.876   16.841   0.7657   16.734   0.7731 0.1068935 1.088129 
1 1 1   -2    3   49 o   4.1733   0.9545   13.043   11.179  -8.0990   15.735   34.593   15.886   2.7891   1.2724   5.5575   1.4231 -2.768383 1.908945 
1 1 1   -2    3   50 o   12.744   0.5942  168.688   15.093  182.981   21.253  154.148   21.437   13.312   0.7983   12.176   0.8803 1.135138 1.188337 
1 1 1   -2    3   51 o   9.1687   0.7045   89.030   12.909   84.967   18.202   93.143   18.312   8.9474   1.0172   9.3900   0.9751 -0.4425764 1.409045 
1 1 1   -2    3   52 o   4.5912   0.9132   21.914   10.592   1.0481   14.855   43.497   15.108   3.0200   1.3145   6.1624   1.2681 -3.142380 1.826488 
1 1 1   -2    3   53 o   5.5954   1.0244   38.719   11.966   26.763   17.186   49.970   16.672   4.6729   1.5635   6.5180   1.3241 -1.845040 2.048849 
1 1 1   -2    4    1 o   25.246   0.5232  629.336   25.493  670.852   42.580  606.140   31.827   25.882   0.8226   24.609   0.6467 1.273300 1.046315 
1 1 1   -2    4    2 o   34.513   0.5991  1199.58   39.301  1170.97   66.547  1214.90   48.700   34.187   0.9733   34.838   0.6989 -0.6511917 1.198248 
1 1 1   -2    4    3 o   31.600   0.5692  1008.60   33.944  972.568   58.133  1027.24   41.812   31.161   0.9328   32.038   0.6525 -0.8768044 1.138368 
1 1 1   -2    4    4 o   32.587   0.5752  1066.89   35.304  1051.33   61.051  1074.70   43.273   32.402   0.9421   32.771   0.6602 -0.3696899 1.150412 
1 1 1   -2    4    5 o   37.601   0.5150  1416.26   38.676  1332.13   54.765  1499.95   54.626   36.485   0.7505   38.716   0.7055 -2.231617 1.030031 
1 1 1   -2    4    6 o   39.485   0.5350  1560.21   42.249  1545.53   59.838  1574.80   59.661   39.300   0.7613   39.670   0.7520 -0.3707581 1.070058 
1 1 1   -2    4    7 o   33.056   0.4878  1093.44   32.248  1076.96   45.676  1109.82   45.536   32.808   0.6961   33.305   0.6836 -0.4970360 0.9756628 
1 1 1   -2    4    8 o   52.310   0.6547  2739.48   68.484  2685.96   96.912  2792.88   96.790   51.799   0.9355   52.821   0.9162 -1.022079 1.309390 
1 1 1   -2    4    9 o   10.485   0.3811  110.000   7.9898  107.296   11.315  112.689   11.284   10.356   0.5463   10.614   0.5316 -0.2572117 0.7622245 
1 1 1   -2    4   10 o   50.737   0.6438  2577.94   65.331  2570.48   92.478  2585.38   92.308   50.664   0.9127   50.811   0.9083 -0.1470070 1.287653 
1 1 1   -2    4   11 o   14.358   0.3985  206.931   11.395  185.649   16.139  228.085   16.091   13.619   0.5925   15.097   0.5329 -1.477805 0.7969232 
1 1 1   -2    4   12 o   47.675   0.6207  2278.89   59.179  2250.91   83.745  2306.79   83.640   47.382   0.8837   47.969   0.8718 -0.5862083 1.241378 
1 1 1   -2    4   13 o   2.4314   0.6117   4.0969   4.0257   8.5112   5.8181   0.0423   5.5759   2.9203   0.9037   1.9426   0.8247 0.9777091 1.223451 
1 1 1   -2    4   14 o   29.901   0.4816  895.620   28.798  909.203   40.785  882.114   40.669   30.128   0.6769   29.675   0.6852 0.4528294 0.9631720 
1 1 1   -2    4   15 o   38.162   0.5448  1459.29   41.585  1454.27   58.856  1464.30   58.764   38.097   0.7725   38.228   0.7686 -0.1315918 1.089682 
1 1 1   -2    4   16 o   25.550   0.4583  654.039   23.401  626.871   33.145  681.040   33.044   25.020   0.6624   26.080   0.6335 -1.060171 0.9165590 
1 1 1   -2    4   17 o   75.550   0.8868  5728.81  133.993  5723.49  189.575  5734.12  189.415   75.515   1.2552   75.585   1.2530 -0.7055664E-01 1.773566 
1 1 1   -2    4   18 o   57.003   0.7103  3255.50   80.974  3222.89  114.596  3288.02  114.432   56.717   1.0102   57.289   0.9987 -0.5715218 1.420583 
1 1 1   -2    4   19 o   64.655   0.9660  4202.93  117.325  4165.58  204.208  4221.34  143.345   64.405   1.5853   64.905   1.1043 -0.5001068 1.932025 
1 1 1   -2    4   20 o   27.195   0.5843  734.775   29.880  756.564   52.409  724.282   36.370   27.487   0.9533   26.903   0.6759 0.5838203 1.168653 
1 1 1   -2    4   21 o   52.428   0.8299  2760.22   81.654  2736.94  142.419  2771.62   99.660   52.244   1.3630   52.611   0.9471 -0.3671188 1.659773 
1 1 1   -2    4   22 o   55.852   0.9949  3123.82  111.134  3123.82  111.134   0.0000   0.0000   55.852   0.9949  ?   ?       ?      ? 
1 1 1   -2    4   23 f   34.254   0.7489  1174.39   51.303  1174.39   51.303   0.0000   0.0000   34.254   0.7489  ?   ?       ?      ? 
1 1 1   -2    4   24 o   47.891   0.9030  2296.79   86.494  2296.79   86.494   0.0000   0.0000   47.891   0.9030  ?   ?       ?      ? 
1 1 1   -2    4   25 o   40.821   0.6898  1633.50   53.668  1785.26   92.736  1557.08   65.808   42.207   1.0986   39.435   0.8344 2.771496 1.379532 
1 1 1   -2    4   26 o   30.458   0.6284  935.018   35.951  912.312   62.349  946.327   44.003   30.170   1.0333   30.745   0.7156 -0.5757351 1.256898 
1 1 1   -2    4   27 o   32.328   0.6471  1053.78   39.519  1026.88   67.722  1067.67   48.665   32.002   1.0581   32.653   0.7452 -0.6514168 1.294157 
1 1 1   -2    4   28 o   37.816   0.6945  1446.89   49.539  1393.24   84.888  1474.59   61.004   37.263   1.1390   38.369   0.7950 -1.105515 1.389008 
1 1 1   -2    4   29 o   34.876   0.6456  1253.49   38.968  1152.52   76.296  1289.13   45.326   33.873   1.1262   35.879   0.6316 -2.006363 1.291256 
1 1 1   -2    4   30 o   14.496   0.6449  216.488   17.622  193.121   29.578  229.347   21.942   13.864   1.0667   15.128   0.7252 -1.263462 1.289879 
1 1 1   -2    4   31 o   16.497   0.6135  286.566   17.350  246.879   33.824  300.739   20.212   15.667   1.0794   17.327   0.5833 -1.660026 1.226941 
1 1 1   -2    4   32 o   20.279   0.5863  424.795   20.754  388.359   40.041  438.180   24.268   19.647   1.0190   20.912   0.5803 -1.265284 1.172650 
1 1 1   -2    4   33 o   34.347   0.6254  1185.71   37.761  1186.38   73.780  1185.47   43.954   34.311   1.0752   34.383   0.6392 -0.7275009E-01 1.250816 
1 1 1   -2    4   34 o   19.459   0.6039  379.090   22.415  385.194   38.042  375.844   27.742   19.564   0.9722   19.353   0.7167 0.2108421 1.207859 
1 1 1   -2    4   35 o   8.1020   0.7495   66.824   12.036   74.562   16.683   58.424   17.381   8.6015   0.9698   7.6025   1.1431 0.9989705 1.499070 
1 1 1   -2    4   36 f   14.825   0.5474  223.637   15.954  178.089   22.707  268.039   22.420   13.308   0.8532   16.342   0.6859 -3.034613 1.094717 
1 1 1   -2    4   37 o   15.072   0.5362  228.621   16.154  221.773   23.010  235.276   22.684   14.847   0.7749   15.297   0.7415 -0.4491816 1.072489 
1 1 1   -2    4   38 o   13.679   0.5544  188.360   15.162  194.331   21.498  182.451   21.386   13.896   0.7735   13.462   0.7943 0.4337940 1.108727 
1 1 1   -2    4   39 o   18.588   0.5200  347.592   19.330  347.913   27.328  347.271   27.345   18.597   0.7348   18.579   0.7359 0.1733398E-01 1.039916 
1 1 1   -2    4   40 o   12.037   0.7984  153.666   17.225  131.387   31.188  163.445   20.663   11.338   1.3753   12.736   0.8112 -1.397652 1.596750 
1 1 1   -2    4   41 o   16.156   0.7077  276.759   20.857  232.348   36.462  298.357   25.428   15.100   1.2074   17.212   0.7387 -2.112049 1.415420 
1 1 1   -2    4   42 o   11.522   0.8113  135.241   17.094  135.177   31.252  135.269   20.419   11.477   1.3615   11.567   0.8827 -0.8998966E-01 1.622603 
1 1 1   -2    4   43 o   4.9054   1.2237   15.360   16.724  -5.8546   22.493   41.588   25.009   3.5854   1.5869   6.2254   1.8633 -2.639986 2.447491 
1 1 1   -2    4   44 o   4.8085   1.2729   18.812   16.939   27.207   22.926   8.7185   25.137   5.2434   1.8052   4.3737   1.7951 0.8697257 2.545778 
1 1 1   -2    4   45 o   40.610   0.7341  1679.06   56.564  1658.91   69.605  1718.26   97.060   40.400   0.8614   40.819   1.1889 -0.4195595 1.468191 
1 1 1   -2    4   46 o   17.797   0.6345  318.900   21.695  308.075   26.955  338.813   36.557   17.419   0.7737   18.174   1.0058 -0.7542324 1.268933 
1 1 1   -2    4   47 o   15.447   0.6809  250.415   19.832  261.958   24.645  229.202   33.408   16.041   0.7682   14.854   1.1245 1.186529 1.361878 
1 1 1   -2    4   48 o   6.9942   0.9347   53.239   12.590   51.914   17.503   54.660   18.124   6.9045   1.3156   7.0839   1.3280 -0.1793590 1.869313 
1 1 1   -2    4   49 o   20.088   0.5258  412.795   21.107  392.269   29.788  433.492   29.912   19.575   0.7609   20.600   0.7260 -1.024221 1.051673 
1 1 1   -2    4   50 o   12.523   0.5965  162.772   14.937  166.030   21.122  159.512   21.127   12.654   0.8346   12.393   0.8524 0.2603550 1.192934 
1 1 1   -2    4   51 o   3.7803   1.0157   12.814   10.760   7.9922   15.129   17.749   15.306   3.4520   1.4019   4.1086   1.4701 -0.6565852 2.031339 
1 1 1   -2    4   52 o   12.528   0.6046  165.369   15.060  189.067   21.662  143.202   20.951   13.432   0.8064   11.624   0.9012 1.808212 1.209296 
1 1 1   -2    4   53 o   3.4441   0.9880   9.0505   10.747   4.5504   15.098   13.672   15.300   3.1721   1.3521   3.7162   1.4409 -0.5441480 1.975963 
1 1 1   -2    5    1 o   10.773   0.4387  115.562   9.1430  118.319   15.056  113.951   11.508   10.873   0.6923   10.672   0.5391 0.2010841 0.8774872 
1 1 1   -2    5    2 o   41.013   0.6705  1689.09   52.420  1668.12   88.480  1700.44   65.070   40.808   1.0841   41.218   0.7893 -0.4099236 1.341029 
1 1 1   -2    5    3 o   21.585   0.4689  458.055   19.463  495.121   32.896  438.092   24.142   22.243   0.7395   20.926   0.5768 1.317177 0.9378498 
1 1 1   -2    5    4 o   44.537   0.6963  1982.80   58.602  1995.59  101.196  1976.34   71.882   44.636   1.1336   44.438   0.8088 0.1984367 1.392511 
1 1 1   -2    5    5 o   47.218   0.5978  2231.38   56.456  2243.77   79.931  2219.03   79.750   47.349   0.8441   47.087   0.8468 0.2619400 1.195651 
1 1 1   -2    5    6 o   52.208   0.6484  2728.47   67.702  2695.50   95.890  2761.25   95.600   51.893   0.9239   52.522   0.9101 -0.6298943 1.296884 
1 1 1   -2    5    7 o   1.8607   0.4817   2.7542   2.3422   2.9050   3.3101   2.6029   3.3147   1.8834   0.6824   1.8380   0.6801 0.4540467E-01 0.9634711 
1 1 1   -2    5    8 o   47.105   0.6083  2221.03   57.309  2235.67   81.166  2206.48   80.930   47.260   0.8587   46.951   0.8619 0.3096962 1.216633 
1 1 1   -2    5    9 o   11.388   0.3828  129.733   8.7168  132.733   12.408  126.810   12.249   11.518   0.5386   11.258   0.5440 0.2599573 0.7655118 
1 1 1   -2    5   10 o   13.473   0.3907  181.715   10.525  177.949   14.975  185.392   14.797   13.335   0.5615   13.611   0.5436 -0.2763405 0.7814807 
1 1 1   -2    5   11 o   46.206   0.6067  2139.93   56.059  2111.74   79.355  2168.00   79.204   45.901   0.8644   46.510   0.8515 -0.6089821 1.213335 
1 1 1   -2    5   12 o   10.057   0.4054  101.285   8.1531  100.153   11.565  102.405   11.496   10.001   0.5781   10.114   0.5684 -0.1120253 0.8107252 
1 1 1   -2    5   13 o   21.268   0.4285  453.506   18.196  425.794   25.797  480.945   25.670   20.619   0.6256   21.916   0.5857 -1.296726 0.8569191 
1 1 1   -2    5   14 o   56.459   0.7029  3198.36   79.368  3189.15  112.339  3207.54  112.149   56.377   0.9963   56.540   0.9918 -0.1631393 1.405789 
1 1 1   -2    5   15 f   31.300   0.4944  981.757   30.934  947.823   43.847  1015.38   43.647   30.760   0.7127   31.840   0.6854 -1.079460 0.9888365 
1 1 1   -2    5   16 o   16.280   0.4225  265.305   13.754  271.941   19.502  258.738   19.401   16.483   0.5916   16.077   0.6034 0.4054337 0.8449987 
1 1 1   -2    5   17 o   75.251   0.8836  5681.73  132.972  5574.99  188.151  5788.24  187.951   74.543   1.2620   75.960   1.2372 -1.417198 1.767299 
1 1 1   -2    5   18 o   88.953   1.0206  7941.74  181.575  7926.38  256.903  7957.07  256.668   88.867   1.4454   89.039   1.4413 -0.1728058 2.041248 
1 1 1   -2    5   19 o   7.1046   0.7130   53.064   9.0107   46.713   15.854   56.095   10.952   6.7227   1.2242   7.4864   0.7314 -0.7637181 1.426083 
1 1 1   -2    5   20 o   64.682   0.9725  4219.36  117.902  4126.15  205.406  4265.16  143.984   64.115   1.6019   65.250   1.1033 -1.135262 1.945069 
1 1 1   -2    5   21 o   44.948   0.7381  1997.10   62.606  2102.41  109.585  1946.08   76.280   45.805   1.1962   44.090   0.8650 1.714180 1.476229 
1 1 1   -2    5   22 o   23.857   0.6597  569.519   31.477  569.519   31.477   0.0000   0.0000   23.857   0.6597  ?   ?       ?      ? 
1 1 1   -2    5   23 o   47.305   0.8907  2240.76   84.265  2240.76   84.265   0.0000   0.0000   47.305   0.8907  ?   ?       ?      ? 
1 1 1   -2    5   24 f   57.883   1.0249  3356.56  118.647  3356.56  118.647   0.0000   0.0000   57.883   1.0249  ?   ?       ?      ? 
1 1 1   -2    5   25 o   49.832   0.9293  2493.88   92.529  2591.28  129.955  2393.74  131.776   50.825   1.2785   48.840   1.3491 1.984314 1.858608 
1 1 1   -2    5   26 o   35.387   0.6462  1226.85   43.540  1343.63   75.442  1168.54   53.314   36.613   1.0303   34.161   0.7803 2.451931 1.292431 
1 1 1   -2    5   27 o   25.815   0.6146  673.256   30.011  650.258   51.187  685.302   37.046   25.468   1.0049   26.162   0.7080 -0.6938267 1.229288 
1 1 1   -2    5   28 o   30.308   0.5818  899.016   31.218  966.056   61.401  875.646   36.253   31.040   0.9891   29.576   0.6129 1.464102 1.163548 
1 1 1   -2    5   29 o   20.773   0.5780  440.920   20.778  415.897   40.966  449.587   24.109   20.355   1.0063   21.191   0.5689 -0.8358955 1.155962 
1 1 1   -2    5   30 o   19.027   0.5566  357.827   19.033  374.726   36.323  351.431   22.346   19.321   0.9400   18.732   0.5965 0.5891285 1.113230 
1 1 1   -2    5   31 o   9.4924   0.7798   94.688   12.740   82.691   24.773   99.001   14.854   9.0493   1.3688   9.9354   0.7475 -0.8861198 1.559617 
1 1 1   -2    5   32 o   27.497   0.6014  780.072   28.681  717.609   55.965  802.321   33.401   26.699   1.0481   28.295   0.5902 -1.596251 1.202841 
1 1 1   -2    5   33 o   17.068   0.5934  298.828   17.790  279.792   34.212  305.882   20.827   16.668   1.0263   17.469   0.5961 -0.8005524 1.186841 
1 1 1   -2    5   34 f   18.597   0.6176  357.061   21.655  318.107   36.302  378.579   26.981   17.770   1.0214   19.424   0.6945 -1.653761 1.235169 
1 1 1   -2    5   35 o   6.0081   0.9211   38.574   11.348   18.090   16.166   58.473   15.934   4.4046   1.5159   7.6117   1.0466 -3.207108 1.842119 
1 1 1   -2    5   36 o   10.868   0.6247  118.843   13.576  115.844   19.123  121.892   19.278   10.729   0.8911   11.007   0.8757 -0.2777071 1.249427 
1 1 1   -2    5   37 o   18.656   0.5116  350.007   19.064  328.342   26.836  372.077   27.086   18.070   0.7426   19.241   0.7039 -1.171272 1.023139 
1 1 1   -2    5   38 o   23.542   0.5088  557.791   23.932  532.923   33.991  582.235   33.701   23.018   0.7384   24.066   0.7002 -1.048447 1.017571 
1 1 1   -2    5   39 o   11.652   0.6144  136.978   14.310  132.833   20.332  141.048   20.145   11.475   0.8859   11.828   0.8516 -0.3534117 1.228844 
1 1 1   -2    5   40 o   32.422   0.6859  1073.11   41.440  1033.99   72.637  1091.99   50.458   31.913   1.1381   32.932   0.7661 -1.018522 1.371889 
1 1 1   -2    5   41 o   18.765   0.6786  362.935   23.384  339.532   41.743  373.638   28.229   18.269   1.1424   19.261   0.7328 -0.9920883 1.357251 
1 1 1   -2    5   42 o   18.632   0.7422  349.966   27.657   0.0000   0.0000  349.966   27.657  ?   ?    18.632   0.7422      ?      ? 
1 1 1   -2    5   43 o   36.298   0.8171  1344.80   59.275  1316.94   81.935  1375.40   85.858   35.914   1.1407   36.683   1.1703 -0.7686768 1.634251 
1 1 1   -2    5   44 o   13.039   0.8558  173.120   22.142  145.273   29.982  206.529   32.840   11.881   1.2618   14.198   1.1565 -2.317293 1.711652 
1 1 1   -2    5   45 o   8.5523   1.0552   75.003   18.049   75.003   18.049   0.0000   0.0000   8.5523   1.0552  ?   ?       ?      ? 
1 1 1   -2    5   46 o   15.844   0.6910  264.320   20.550  280.188   25.530  235.119   34.633   16.612   0.7684   15.077   1.1486 1.534711 1.381906 
1 1 1   -2    5   47 o   3.1382   0.9538  -8.6207   12.733   11.446   16.215 -40.9053   20.567   3.8463   1.4856   2.4302   1.1966 1.416107 1.907597 
1 1 1   -2    5   48 o   23.883   0.5251  581.710   25.069  557.595   35.402  605.963   35.503   23.378   0.7572   24.389   0.7279 -1.011261 1.050280 
1 1 1   -2    5   49 o   12.599   0.6089  163.694   15.340  159.879   21.707  167.500   21.681   12.447   0.8719   12.750   0.8502 -0.3029175 1.217851 
1 1 1   -2    5   50 o   17.119   0.5453  302.616   18.661  290.696   26.258  314.780   26.524   16.770   0.7829   17.468   0.7592 -0.6978092 1.090569 
1 1 1   -2    5   51 o   8.0467   0.8355   71.973   12.521   96.949   18.003   48.574   17.426   9.5903   0.9386   6.5032   1.3824 3.087092 1.670919 
1 1 1   -2    5   52 o   11.632   0.6290  143.133   14.599  156.882   21.063  130.420   20.253   12.187   0.8641   11.077   0.9142 1.110398 1.257952 
1 1 1   -2    5   53 o   5.2895   1.0230   34.294   11.366   43.139   16.347   26.017   15.813   5.9744   1.3937   4.6047   1.4980 1.369777 2.046069 
1 1 1   -2    6    1 o   46.079   0.7262  2114.39   63.982  2165.21  108.263  2087.11   79.315   46.494   1.1643   45.664   0.8685 0.8298569 1.452486 
1 1 1   -2    6    2 o   3.3126   0.5290   11.828   3.3840   8.7674   5.6817   13.511   4.2127   2.9502   0.8893   3.6751   0.5731 -0.7248299 1.057965 
1 1 1   -2    6    3 o   38.827   0.6459  1521.80   47.579  1468.00   80.614  1550.55   58.939   38.290   1.0527   39.364   0.7486 -1.074295 1.291741 
1 1 1   -2    6    4 o   31.597   0.5722  1009.80   34.049  966.981   58.448  1031.79   41.891   31.080   0.9403   32.114   0.6522 -1.033163 1.144336 
1 1 1   -2    6    5 o   42.943   0.6970  1872.51   56.090  1769.55   96.872  1924.43   68.795   42.033   1.1523   43.852   0.7844 -1.819237 1.393963 
1 1 1   -2    6    6 o   30.530   0.4640  932.881   28.321  913.796   40.259  951.580   39.849   30.221   0.6661   30.840   0.6461 -0.6189499 0.9279352 
1 1 1   -2    6    7 o   56.354   0.6910  3179.78   77.876  3188.66  110.339  3170.96  109.928   56.432   0.9776   56.275   0.9767 0.1567688 1.381919 
1 1 1   -2    6    8 o   26.453   0.4444  700.206   23.512  699.785   33.400  700.620   33.103   26.445   0.6315   26.461   0.6255 -0.1592445E-01 0.8888521 
1 1 1   -2    6    9 o   15.991   0.3934  256.159   12.565  243.087   17.842  269.023   17.699   15.586   0.5724   16.397   0.5397 -0.8110237 0.7867253 
1 1 1   -2    6   10 o   19.768   0.4120  391.206   16.288  388.484   23.139  393.879   22.933   19.700   0.5873   19.837   0.5781 -0.1366329 0.8240458 
1 1 1   -2    6   11 o   52.159   0.6600  2729.04   68.849  2726.37   97.465  2731.71   97.270   52.133   0.9348   52.185   0.9320 -0.5152512E-01 1.319993 
1 1 1   -2    6   12 o   17.104   0.4080  292.928   13.950  303.866   19.801  282.149   19.656   17.421   0.5683   16.786   0.5855 0.6347275 0.8159345 
1 1 1   -2    6   13 f   19.493   0.4219  380.584   16.436  399.744   23.322  361.679   23.166   19.982   0.5836   19.005   0.6095 0.9761963 0.8438047 
1 1 1   -2    6   14 o   25.138   0.4517  632.819   22.707  628.249   32.192  637.344   32.034   25.047   0.6426   25.229   0.6349 -0.1810818 0.9033467 
1 1 1   -2    6   15 o   16.517   0.4178  273.138   13.799  281.644   19.574  264.736   19.455   16.773   0.5835   16.262   0.5982 0.5117168 0.8356448 
1 1 1   -2    6   16 o   72.094   0.8532  5215.36  123.019  5188.26  174.076  5242.40  173.873   71.907   1.2104   72.282   1.2027 -0.3757553 1.706376 
1 1 1   -2    6   17 o   43.912   0.5943  1931.57   52.171  1864.01   73.886  1998.75   73.677   43.145   0.8563   44.679   0.8245 -1.534332 1.188697 
1 1 1   -2    6   18 o   34.578   0.5221  1196.86   36.098  1234.11   51.163  1159.94   50.938   35.114   0.7285   34.042   0.7482 1.072395 1.044275 
1 1 1   -2    6   19 o   64.163   0.9557  4120.75  115.342  4150.44  201.045  4106.19  140.823   64.306   1.5632   64.021   1.0998 0.2844315 1.911331 
1 1 1   -2    6   20 o   82.255   1.1723  6782.95  181.503  6824.30  315.810  6762.55  221.791   82.386   1.9166   82.124   1.3503 0.2619934 2.344553 
1 1 1   -2    6   21 o   48.183   0.7953  2347.21   71.507  2265.42  125.202  2386.80   87.113   47.539   1.3168   48.828   0.8920 -1.288967 1.590538 
1 1 1   -2    6   22 o   51.810   0.8175  2696.71   80.019  2711.04   98.338  2668.63  137.665   52.032   0.9450   51.588   1.3343 0.4440117 1.635023 
1 1 1   -2    6   23 o   41.697   0.8262  1740.72   68.900  1740.72   68.900   0.0000   0.0000   41.697   0.8262  ?   ?       ?      ? 
1 1 1   -2    6   24 o   28.186   0.9917  795.803   55.906  795.803   55.906   0.0000   0.0000   28.186   0.9917  ?   ?       ?      ? 
1 1 1   -2    6   25 o   82.021   1.3559  6779.33  222.415  6810.46  313.293  6747.69  315.807   82.215   1.9053   81.828   1.9297 0.3876648 2.711835 
1 1 1   -2    6   26 o   37.955   0.6887  1450.64   49.315  1422.52   84.892  1464.95   60.586   37.662   1.1270   38.248   0.7920 -0.5852585 1.377477 
1 1 1   -2    6   27 o   26.378   0.6115  702.210   30.303  682.241   52.470  712.204   37.120   26.086   1.0057   26.671   0.6959 -0.5846539 1.222991 
1 1 1   -2    6   28 o   53.387   0.8446  2879.67   85.037  2809.55  146.226  2915.50  104.531   52.854   1.3833   53.920   0.9693 -1.065624 1.689116 
1 1 1   -2    6   29 o   15.985   0.6064  264.129   16.589  240.942   32.951  272.001   19.200   15.488   1.0638   16.482   0.5825 -0.9934654 1.212802 
1 1 1   -2    6   30 o   20.911   0.5920  457.622   21.295  401.123   41.513  477.798   24.808   19.980   1.0389   21.843   0.5679 -1.863201 1.183966 
1 1 1   -2    6   31 o   47.602   0.7514  2316.35   61.997  2206.73  122.182  2354.37   71.947   46.756   1.3066   48.448   0.7425 -1.692188 1.502831 
1 1 1   -2    6   32 o   39.281   0.6645  1554.75   45.706  1545.10   89.680  1558.13   53.123   39.145   1.1455   39.417   0.6739 -0.2712440 1.328992 
1 1 1   -2    6   33 o   10.572   0.7033  112.194   13.109  113.108   25.540  111.867   15.275   10.585   1.2065   10.559   0.7233 0.2601624E-01 1.406696 
1 1 1   -2    6   34 o   15.601   0.6124  252.207   16.669  229.333   32.119  260.638   19.501   15.080   1.0650   16.122   0.6048 -1.042397 1.224713 
1 1 1   -2    6   35 o   27.711   0.5157  771.266   28.582  767.573   40.335  774.992   40.506   27.644   0.7295   27.777   0.7291 -0.1333447 1.031439 
1 1 1   -2    6   36 o   31.997   0.5367  1029.22   34.330  995.909   48.597  1062.41   48.503   31.477   0.7719   32.516   0.7458 -1.039465 1.073382 
1 1 1   -2    6   37 o   21.742   0.5075  475.560   22.044  451.657   31.217  499.336   31.134   21.194   0.7365   22.291   0.6984 -1.096756 1.014940 
1 1 1   -2    6   38 o   13.722   0.5675  191.364   15.344  229.544   21.742  153.474   21.659   15.108   0.7195   12.337   0.8778 2.771420 1.135036 
1 1 1   -2    6   39 o   13.714   0.7295  193.094   18.163  183.604   33.210  197.144   21.694   13.434   1.2361   13.993   0.7752 -0.5591364 1.459017 
1 1 1   -2    6   40 o   17.829   0.6783  325.793   22.212  310.017   39.822  332.917   26.761   17.471   1.1397   18.187   0.7357 -0.7156620 1.356508 
1 1 1   -2    6   41 o   25.400   0.6414  647.392   30.517  666.026   53.849  638.576   37.039   25.620   1.0509   25.180   0.7355 0.4404945 1.282722 
1 1 1   -2    6   42 o   12.758   0.7364  169.614   17.688  152.265   29.756  179.094   21.996   12.203   1.2192   13.314   0.8261 -1.111234 1.472735 
1 1 1   -2    6   43 o   6.5118   1.2998   46.315   17.805   52.555   24.389   39.193   26.055   6.9434   1.7553   6.0803   1.9175 0.8630681 2.599571 
1 1 1   -2    6   44 o   19.588   0.7621  388.214   29.650  330.799   39.949  458.632   44.242   17.978   1.1110   21.198   1.0435 -3.219252 1.524252 
1 1 1   -2    6   45 o   11.653   0.7885  136.843   17.190  131.674   20.741  148.178   30.717   11.364   0.9126   11.942   1.2861 -0.5782251 1.576978 
1 1 1   -2    6   46 o   10.815   0.7670  118.916   16.038  114.069   20.076  127.467   26.663   10.553   0.9512   11.077   1.2035 -0.5240021 1.534045 
1 1 1   -2    6   47 o   7.5476   1.0304   60.492   14.532   57.534   17.879   66.248   24.945   7.4153   1.2056   7.6800   1.6715 -0.2646623 2.060879 
1 1 1   -2    6   48 o   6.5494   0.9736   47.424   12.348   51.413   17.292   43.272   17.639   6.8639   1.3074   6.2348   1.4431 0.6291003 1.947235 
1 1 1   -2    6   49 o   3.6224   0.9607   7.0260   10.783  -8.9772   15.419   22.345   15.085   2.7150   1.2464   4.5298   1.4623 -1.814757 1.921396 
1 1 1   -2    6   50 o   7.2883   0.8716   59.404   12.047   76.502   17.062   42.401   17.014   8.5083   1.0026   6.0682   1.4260 2.440131 1.743208 
1 1 1   -2    6   51 f   10.362   0.6472  113.242   13.384  116.818   18.542  109.353   19.338   10.553   0.8785   10.170   0.9507 0.3832560 1.294467 
1 1 1   -2    6   52 f   6.8123   0.8947   52.771   11.923   55.776   16.750   49.685   16.976   7.0992   1.1797   6.5255   1.3454 0.5737414 1.789393 
1 1 1   -2    6   53 o   4.5524   1.0528   25.323   11.008   23.953   14.919   26.960   16.309   4.4415   1.4556   4.6633   1.5216 -0.2218390 2.105667 
1 1 1   -2    7    1 o   58.806   0.8746  3468.42   97.686  3451.50  166.489  3477.30  120.634   58.680   1.4186   58.932   1.0235 -0.2521019 1.749286 
1 1 1   -2    7    2 o   94.484   1.2982  8997.22  231.915  8856.30  397.750  9069.81  285.460   93.859   2.1189   95.109   1.5007 -1.249962 2.596482 
1 1 1   -2    7    3 o   34.606   0.6008  1199.44   39.849  1195.61   66.609  1201.57   49.730   34.558   0.9637   34.653   0.7175 -0.9477234E-01 1.201514 
1 1 1   -2    7    4 o   26.769   0.5269  721.478   26.766  703.097   45.455  731.234   33.116   26.504   0.8575   27.035   0.6125 -0.5311584 1.053770 
1 1 1   -2    7    5 o   50.928   0.7674  2586.01   73.959  2633.44  127.726  2562.09   90.715   51.265   1.2458   50.590   0.8966 0.6743965 1.534837 
1 1 1   -2    7    6 f   38.280   0.5263  1466.87   40.282  1446.23   57.283  1487.05   56.656   38.013   0.7535   38.547   0.7349 -0.5335274 1.052505 
1 1 1   -2    7    7 o   44.507   0.7172  1984.09   60.185  1982.97   73.700  1986.32  104.275   44.502   0.8281   44.511   1.1713 -0.9117126E-02 1.434466 
1 1 1   -2    7    8 o   40.496   0.5535  1643.09   44.810  1593.51   63.578  1692.02   63.165   39.888   0.7970   41.104   0.7684 -1.216610 1.107023 
1 1 1   -2    7    9 o   60.483   0.7355  3670.56   88.968  3622.79  126.018  3718.04  125.623   60.089   1.0486   60.877   1.0318 -0.7880630 1.471095 
1 1 1   -2    7   10 o   13.567   0.3935  184.266   10.677  184.151   15.166  184.378   15.036   13.563   0.5591   13.571   0.5540 -0.8502007E-02 0.7870568 
1 1 1   -2    7   11 o   5.6707   0.4691   32.631   5.2457   27.126   7.5638   37.732   7.2813   5.2029   0.7269   6.1385   0.5931 -0.9355345 0.9381402 
1 1 1   -2    7   12 o   17.385   0.4112  302.632   14.296  299.118   20.274  306.106   20.162   17.284   0.5865   17.485   0.5765 -0.2010956 0.8224204 
1 1 1   -2    7   13 o   53.205   0.6721  2839.54   71.510  2904.75  101.281  2774.72  100.981   53.816   0.9410   52.594   0.9600 1.221447 1.344282 
1 1 1   -2    7   14 o   58.984   0.7265  3491.29   85.701  3473.13  121.343  3509.36  121.056   58.830   1.0313   59.138   1.0235 -0.3076553 1.452976 
1 1 1   -2    7   15 o   28.512   0.4751  813.900   27.090  808.992   38.431  818.747   38.193   28.426   0.6760   28.598   0.6678 -0.1712875 0.9501892 
1 1 1   -2    7   16 f   59.185   0.7312  3511.25   86.517  3408.76  122.488  3613.29  122.218   58.321   1.0501   60.049   1.0177 -1.728161 1.462320 
1 1 1   -2    7   17 o   6.1224   0.5475   37.564   6.6897   40.633   9.4924   34.537   9.4292   6.3713   0.7449   5.8735   0.8027 0.4978051 1.095094 
1 1 1   -2    7   18 o   72.594   1.0604  5299.04  144.557  5258.72  251.815  5318.86  176.544   72.343   1.7404   72.846   1.2118 -0.5024033 2.120715 
1 1 1   -2    7   19 o   23.346   0.5830  557.469   25.123  514.182   44.342  577.934   30.489   22.660   0.9784   24.033   0.6343 -1.373468 1.166041 
1 1 1   -2    7   20 o   31.403   0.6299  991.353   36.888  976.002   65.005  998.644   44.800   31.216   1.0412   31.590   0.7091 -0.3733406 1.259717 
1 1 1   -2    7   21 o   35.984   0.6554  1298.72   44.701  1303.60   55.096  1289.31   76.468   36.090   0.7633   35.878   1.0657 0.2124634 1.310830 
1 1 1   -2    7   22 o   23.647   0.6457  560.247   30.522  541.517   43.344  578.670   42.987   23.254   0.9320   24.040   0.8941 -0.7858620 1.291494 
1 1 1   -2    7   23 o   16.806   0.9707  282.913   32.626  282.913   32.626   0.0000   0.0000   16.806   0.9707  ?   ?       ?      ? 
1 1 1   -2    7   24 o   18.490   0.6896  343.012   25.404  380.695   36.152  306.258   35.704   19.496   0.9272   17.484   1.0211 2.012535 1.379218 
1 1 1   -2    7   25 f   89.480   1.2567  8016.15  213.141  8203.71  367.131  7920.79  261.775   90.170   2.0358   88.790   1.4741 1.380043 2.513449 
1 1 1   -2    7   26 o   27.024   0.5991  720.401   30.732  766.523   53.274  697.398   37.622   27.655   0.9632   26.392   0.7128 1.263145 1.198214 
1 1 1   -2    7   27 o   50.470   0.7963  2529.29   76.363  2639.19  131.497  2473.37   93.801   51.264   1.2826   49.676   0.9441 1.588207 1.592586 
1 1 1   -2    7   28 o   20.817   0.5888  423.953   23.471  469.997   40.259  400.246   28.888   21.647   0.9299   19.988   0.7226 1.658890 1.177671 
1 1 1   -2    7   29 o   56.244   0.8195  3171.16   80.487  3200.42  159.212  3161.12   93.284   56.344   1.4129   56.145   0.8307 0.1987572 1.638998 
1 1 1   -2    7   30 o   47.882   0.7378  2300.18   61.747  2314.07  121.873  2295.38   71.620   47.918   1.2717   47.845   0.7485 0.7254028E-01 1.475588 
1 1 1   -2    7   31 o   32.152   0.6213  1057.81   34.753  998.719   67.977  1078.72   40.437   31.496   1.0791   32.808   0.6163 -1.311443 1.242696 
1 1 1   -2    7   32 o   26.398   0.5779  699.407   26.891  701.054   52.346  698.817   31.343   26.391   0.9917   26.404   0.5935 -0.1290321E-01 1.155759 
1 1 1   -2    7   33 o   33.500   0.6236  1136.24   36.592  1110.79   71.466  1145.28   42.599   33.202   1.0762   33.798   0.6302 -0.5960274 1.247178 
1 1 1   -2    7   34 o   11.959   0.6306  139.886   13.775  153.858   25.857  134.349   16.276   12.350   1.0468   11.568   0.7035 0.7819653 1.261264 
1 1 1   -2    7   35 o   20.124   0.6032  404.810   23.121  415.393   39.450  399.274   28.535   20.306   0.9714   19.942   0.7155 0.3643761 1.206412 
1 1 1   -2    7   36 o   27.939   0.5187  784.680   28.977  804.661   41.039  764.815   40.920   28.296   0.7252   27.583   0.7418 0.7126617 1.037354 
1 1 1   -2    7   37 o   16.800   0.5248  284.122   17.608  266.931   24.911  301.286   24.892   16.289   0.7647   17.311   0.7190 -1.022526 1.049584 
1 1 1   -2    7   38 o   33.398   0.5486  1122.90   36.642  1140.05   51.805  1105.74   51.835   33.655   0.7696   33.141   0.7820 0.5138283 1.097232 
1 1 1   -2    7   39 o   22.586   0.6435  519.616   27.031  502.075   47.596  527.967   32.841   22.261   1.0690   22.910   0.7168 -0.6487617 1.287087 
1 1 1   -2    7   40 o   23.934   0.6485  578.929   28.747  578.705   51.455  579.030   34.660   23.884   1.0772   23.985   0.7225 -0.1012459 1.297089 
1 1 1   -2    7   41 f   29.905   0.6773  911.078   37.728  889.223   66.390  921.502   45.851   29.570   1.1226   30.239   0.7581 -0.6694260 1.354618 
1 1 1   -2    7   42 o   24.556   0.6224  605.742   29.147  625.359   49.642  595.422   36.007   24.815   1.0002   24.298   0.7410 0.5171204 1.244787 
1 1 1   -2    7   43 o   28.666   0.6489  837.462   35.300  821.115   59.948  846.138   43.674   28.385   1.0560   28.947   0.7544 -0.5626926 1.297770 
1 1 1   -2    7   44 o   22.169   0.6315  473.898   26.597  424.030   32.203  580.906   47.173   20.466   0.7867   23.871   0.9881 -3.404778 1.263037 
1 1 1   -2    7   45 o   16.855   0.6933  290.661   21.760  290.547   26.376  290.904   38.506   16.921   0.7794   16.789   1.1467 0.1314735 1.386523 
1 1 1   -2    7   46 o   8.0452   0.9835   67.021   15.026   60.686   18.806   78.205   24.987   7.6291   1.2325   8.4613   1.5330 -0.8322282 1.967020 
1 1 1   -2    7   47 o   14.564   0.6668  216.270   18.684  211.138   23.318  225.475   31.229   14.378   0.8109   14.749   1.0587 -0.3717527 1.333542 
1 1 1   -2    7   48 o   5.2077   1.1401   27.871   12.979   19.825   16.388   41.410   21.260   4.3992   1.5256   6.0163   1.6946 -1.617132 2.280127 
1 1 1   -2    7   49 f   3.8665   0.9548   9.4168   11.137   28.864   15.390 -11.9621   16.137   5.0561   1.4480   2.6769   1.2450 2.379222 1.909648 
1 1 1   -2    7   50 f   5.3952   1.0269   33.848   11.440   39.381   16.067   28.157   16.294   5.8558   1.3923   4.9347   1.5100 0.9210534 2.053888 
1 1 1   -2    7   51 o   13.866   0.5695  200.524   15.791  201.896   22.214  199.122   22.452   13.919   0.7980   13.812   0.8127 0.1064081 1.138999 
1 1 1   -2    7   52 o   9.7899   0.6865  103.196   13.362  115.645   18.953   90.893   18.841   10.420   0.9095   9.1599   1.0285 1.259919 1.372912 
1 1 1   -2    8    1 o   66.212   0.9520  4366.17  119.951  4487.53  205.208  4303.18  147.839   66.882   1.5341   65.542   1.1278 1.340210 1.904058 
1 1 1   -2    8    2 o   22.089   0.4915  483.771   21.065  506.318   34.597  470.486   26.555   22.492   0.7691   21.685   0.6123 0.8072033 0.9830550 
1 1 1   -2    8    3 o   25.206   0.5184  642.234   25.157  611.592   41.127  660.554   31.800   24.718   0.8319   25.694   0.6188 -0.9761868 1.036836 
1 1 1   -2    8    4 o   13.342   0.4447  178.467   11.374  176.891   18.977  179.351   14.208   13.295   0.7137   13.389   0.5306 -0.9460640E-01 0.8893458 
1 1 1   -2    8    5 o   10.124   0.4906  113.775   8.6774   77.496   15.240  131.177   10.555   8.7969   0.8662   11.451   0.4609 -2.654018 0.9812210 
1 1 1   -2    8    6 o   16.822   0.4784  292.042   14.873  259.615   25.907  307.985   18.165   16.100   0.8045   17.544   0.5177 -1.443626 0.9567164 
1 1 1   -2    8    7 o   21.912   0.4138  481.508   18.098  454.726   25.863  507.209   25.335   21.313   0.6067   22.511   0.5627 -1.198013 0.8275160 
1 1 1   -2    8    8 o   45.078   0.5921  2037.36   53.367  1989.85   75.748  2084.19   75.198   44.554   0.8501   45.601   0.8245 -1.047241 1.184249 
1 1 1   -2    8    9 o   8.7887   0.3904   77.476   6.8495   72.829   9.7725   81.963   9.6029   8.5288   0.5729   9.0486   0.5306 -0.5197878 0.7808946 
1 1 1   -2    8   10 o   27.460   0.4586  756.293   25.149  713.657   35.744  798.089   35.390   26.691   0.6696   28.229   0.6268 -1.537796 0.9172032 
1 1 1   -2    8   11 o   34.908   0.5148  1221.10   35.939  1201.82   50.999  1240.11   50.652   34.634   0.7363   35.183   0.7198 -0.5488319 1.029692 
1 1 1   -2    8   12 o   39.418   0.5515  1556.91   43.477  1560.40   61.662  1553.46   61.311   39.461   0.7813   39.374   0.7786 0.8747101E-01 1.102998 
1 1 1   -2    8   13 f   16.684   0.4122  278.639   13.754  283.552   19.553  273.827   19.351   16.830   0.5809   16.538   0.5850 0.2912617 0.8244503 
1 1 1   -2    8   14 o   13.956   0.4126  194.920   11.516  199.877   16.397  190.096   16.177   14.131   0.5802   13.781   0.5869 0.3502388 0.8252558 
1 1 1   -2    8   15 o   25.755   0.4597  664.169   23.671  646.094   33.615  681.946   33.338   25.407   0.6615   26.103   0.6386 -0.6962204 0.9194556 
1 1 1   -2    8   16 o   12.369   0.4295  153.125   10.618  160.650   15.067  145.701   14.966   12.671   0.5945   12.067   0.6201 0.6042471 0.8590983 
1 1 1   -2    8   17 o   79.050   0.9221  6266.60  145.780  6235.91  206.376  6297.17  205.952   78.856   1.3086   79.244   1.2995 -0.3879242 1.844169 
1 1 1   -2    8   18 o   49.048   0.7976  2423.57   73.121  2372.32  128.101  2448.35   89.054   48.644   1.3167   49.451   0.9004 -0.8069649 1.595147 
1 1 1   -2    8   19 o   70.207   1.1807  4939.12  165.785   0.0000   0.0000  4939.12  165.785  ?   ?    70.207   1.1807      ?      ? 
1 1 1   -2    8   20 o   62.312   1.0752  3889.12  133.994   0.0000   0.0000  3889.12  133.994  ?   ?    62.312   1.0752      ?      ? 
1 1 1   -2    8   21 o   9.9048   0.6924   98.022   13.696  105.822   19.871   90.963   18.905   10.279   0.9665   9.5301   0.9918 0.7493534 1.384887 
1 1 1   -2    8   22 o   51.560   0.9329  2666.61   96.198  2626.49  135.927  2706.88  136.163   51.171   1.3282   51.950   1.3105 -0.7792397 1.865878 
1 1 1   -2    8   23 o   12.196   0.6557  157.072   14.331  130.049   25.776  169.163   17.241   11.391   1.1314   13.001   0.6630 -1.609988 1.311353 
1 1 1   -2    8   24 o   21.484   0.5753  445.899   23.683  518.112   40.890  409.448   29.051   22.743   0.8990   20.224   0.7182 2.519073 1.150640 
1 1 1   -2    8   25 o   9.7552   0.7634   93.088   14.096  102.519   24.758   88.564   17.147   10.108   1.2246   9.4021   0.9119 0.7061329 1.526853 
1 1 1   -2    8   26 o   49.639   0.9323  2478.12   92.436  2581.88  129.477  2370.26  132.006   50.707   1.2767   48.571   1.3589 2.135880 1.864561 
1 1 1   -2    8   27 o   38.884   0.6951  1518.46   51.091  1508.67   87.872  1523.46   62.796   38.771   1.1332   38.996   0.8052 -0.2244492 1.390130 
1 1 1   -2    8   28 o   61.844   0.9345  3847.57  109.267  3858.95  188.261  3841.79  134.180   61.845   1.5220   61.842   1.0849 0.2998352E-02 1.869089 
1 1 1   -2    8   29 o   26.782   0.5817  728.489   27.258  700.509   53.125  738.487   31.756   26.409   1.0058   27.155   0.5847 -0.7456875 1.163408 
1 1 1   -2    8   30 o   18.719   0.5637  345.572   18.594  364.269   36.670  339.101   21.573   19.039   0.9630   18.398   0.5863 0.6413651 1.127424 
1 1 1   -2    8   31 o   13.418   0.6346  184.140   14.930  174.191   28.865  187.774   17.445   13.150   1.0975   13.686   0.6373 -0.5362177 1.269155 
1 1 1   -2    8   32 o   22.627   0.5720  517.726   22.723  506.861   44.248  521.617   26.482   22.440   0.9859   22.813   0.5804 -0.3727894 1.144067 
1 1 1   -2    8   33 o   9.4810   0.8374  100.798   12.853   75.104   24.715  110.324   15.048   8.4772   1.5132   10.485   0.7176 -2.007564 1.674786 
1 1 1   -2    8   34 o   14.573   0.5977  208.575   15.578  225.016   30.161  202.594   18.192   14.937   1.0096   14.209   0.6402 0.7275534 1.195485 
1 1 1   -2    8   35 o   46.882   0.7862  2238.73   69.522  2158.95  119.071  2279.99   85.635   46.165   1.2896   47.599   0.8995 -1.433838 1.572360 
1 1 1   -2    8   36 o   30.544   0.5299  938.708   32.343  892.491   45.710  985.044   45.770   29.786   0.7673   31.301   0.7311 -1.514853 1.059852 
1 1 1   -2    8   37 o   29.954   0.5291  902.768   31.689  925.230   44.776  880.226   44.855   30.330   0.7382   29.578   0.7583 0.7515469 1.058218 
1 1 1   -2    8   38 o   29.862   0.5286  897.875   31.537  849.018   44.578  946.825   44.621   29.043   0.7675   30.680   0.7272 -1.637487 1.057266 
1 1 1   -2    8   39 o   8.6578   0.9056   68.755   14.646   99.335   27.392   56.514   17.331   9.8565   1.3896   7.4592   1.1617 2.397286 1.811217 
1 1 1   -2    8   40 o   19.653   0.6444  382.638   23.652  412.118   42.431  369.350   28.488   20.156   1.0526   19.149   0.7438 1.006075 1.288890 
1 1 1   -2    8   41 o   29.384   0.7575  870.329   44.518   0.0000   0.0000  870.329   44.518  ?   ?    29.384   0.7575      ?      ? 
1 1 1   -2    8   42 o   21.228   0.6164  447.529   25.117  486.074   42.646  427.058   31.079   21.884   0.9744   20.573   0.7553 1.310722 1.232855 
1 1 1   -2    8   43 o   27.997   0.6419  795.649   34.185  794.137   58.045  796.451   42.298   27.913   1.0397   28.080   0.7532 -0.1667709 1.283858 
1 1 1   -2    8   44 o   24.932   0.6598  630.748   30.741  626.309   37.305  640.140   54.261   24.876   0.7498   24.987   1.0858 -0.1102695 1.319530 
1 1 1   -2    8   45 o   8.2570   1.0777   79.055   15.793   89.071   19.264   58.520   27.583   9.3132   1.0342   7.2007   1.8910 2.112537 2.155338 
1 1 1   -2    8   46 o   17.841   0.7669  323.877   27.364  323.877   27.364   0.0000   0.0000   17.841   0.7669  ?   ?       ?      ? 
1 1 1   -2    8   47 o   5.8622   1.0798   33.980   12.990   19.878   16.196   59.410   21.749   4.4162   1.5174   7.3083   1.5367 -2.892045 2.159642 
1 1 1   -2    8   48 o   4.3406   1.0597   18.282   12.615   30.327   15.908  -2.1323   20.709   5.2071   1.4656   3.4741   1.5309 1.732986 2.119334 
1 1 1   -2    8   49 f   6.4259   0.9644   46.732   12.023   53.228   16.824   39.953   17.187   6.9440   1.2577   5.9078   1.4624 1.036186 1.928888 
1 1 1   -2    8   50 o   18.043   0.5310  336.444   19.144  351.941   27.095  320.995   27.053   18.471   0.7334   17.615   0.7679 0.8566322 1.061901 
1 1 1   -2    8   51 o   5.2354   1.0262   32.273   11.228   26.135   15.436   39.171   16.363   4.7127   1.4743   5.7582   1.4279 -1.045496 2.052384 
1 1 1   -2    8   52 o   7.4391   0.8739   63.695   12.295   82.847   17.547   45.228   17.231   8.7468   1.0031   6.1314   1.4312 2.615441 1.747715 
1 1 1   -2    9    1 o   24.226   0.5084  581.986   23.700  607.666   39.706  567.773   29.540   24.634   0.8059   23.818   0.6201 0.8156261 1.016874 
1 1 1   -2    9    2 o   27.490   0.5458  760.857   28.767  741.966   47.789  771.593   36.026   27.216   0.8780   27.764   0.6488 -0.5489025 1.091670 
1 1 1   -2    9    3 o   12.252   0.5022  150.191   12.298  147.212   17.045  153.426   17.762   12.126   0.7029   12.379   0.7174 -0.2529697 1.004349 
1 1 1   -2    9    4 o   21.590   0.5632  466.875   24.306  465.211   33.786  468.659   34.993   21.551   0.7839   21.629   0.8089 -0.7851982E-01 1.126435 
1 1 1   -2    9    5 o   17.372   0.4595  301.116   15.203  305.681   25.889  298.713   18.784   17.469   0.7410   17.276   0.5436 0.1936836 0.9190266 
1 1 1   -2    9    6 o   78.981   1.1124  6276.29  165.877  6330.60  286.936  6249.03  203.289   79.131   1.8131   78.832   1.2894 0.2991028 2.224785 
1 1 1   -2    9    7 o   50.068   0.6339  2514.42   63.464  2494.89   90.325  2533.45   89.188   49.874   0.9055   50.261   0.8872 -0.3869438 1.267752 
1 1 1   -2    9    8 o   48.008   0.6197  2311.75   59.498  2298.90   84.545  2324.35   83.746   47.875   0.8830   48.141   0.8698 -0.2663956 1.239431 
1 1 1   -2    9    9 o   6.0468   0.4270   36.726   5.1481   34.011   7.3704   39.314   7.1939   5.8275   0.6324   6.2662   0.5740 -0.4387040 0.8540611 
1 1 1   -2    9   10 o   20.073   0.4169  403.330   16.727  424.140   23.844  383.167   23.471   20.583   0.5792   19.563   0.5999 1.020247 0.8338829 
1 1 1   -2    9   11 o   22.340   0.4312  499.932   19.258  488.313   27.419  511.244   27.054   22.083   0.6208   22.597   0.5986 -0.5135899 0.8623930 
1 1 1   -2    9   12 o   32.728   0.5010  1073.14   32.783  1053.63   46.602  1092.24   46.126   32.432   0.7185   33.023   0.6984 -0.5904388 1.001968 
1 1 1   -2    9   13 o   9.3171   0.4302   87.190   7.9828   78.726   11.355   95.463   11.225   8.8680   0.6402   9.7663   0.5747 -0.8982515 0.8603070 
1 1 1   -2    9   14 o   23.950   0.4503  575.313   21.517  533.220   30.608  616.438   30.254   23.081   0.6630   24.819   0.6095 -1.737593 0.9006228 
1 1 1   -2    9   15 o   49.324   0.6392  2436.33   63.050  2446.62   89.432  2426.16   88.904   49.427   0.9047   49.220   0.9031 0.2069511 1.278318 
1 1 1   -2    9   16 o   54.380   0.8312  2956.56   85.547  2987.21  147.424  2941.01  105.041   54.572   1.3507   54.188   0.9692 0.3836479 1.662485 
1 1 1   -2    9   17 o   8.9659   0.6747   80.442   12.098   0.0000   0.0000   80.442   12.098  ?   ?    8.9659   0.6747      ?      ? 
1 1 1   -2    9   18 o   60.943   1.0563  3720.13  128.746   0.0000   0.0000  3720.13  128.746  ?   ?    60.943   1.0563      ?      ? 
1 1 1   -2    9   19 o   59.633   1.0384  3561.46  123.842   0.0000   0.0000  3561.46  123.842  ?   ?    59.633   1.0384      ?      ? 
1 1 1   -2    9   20 o   49.120   0.9130  2415.79   89.690   0.0000   0.0000  2415.79   89.690  ?   ?    49.120   0.9130      ?      ? 
1 1 1   -2    9   21 o   69.186   1.1656  4808.86  161.291  4826.90  227.925  4790.76  228.275   69.317   1.6441   69.055   1.6528 0.2616959 2.331287 
1 1 1   -2    9   22 f   75.448   1.0672  5615.87  153.389  6036.19  264.403  5402.65  188.318   77.498   1.7059   73.398   1.2829 4.099556 2.134417 
1 1 1   -2    9   23 o   45.600   0.6970  2053.82   55.734  2144.20  110.526  2023.00   64.540   46.243   1.1950   44.956   0.7178 1.287300 1.394058 
1 1 1   -2    9   24 o   33.574   0.6345  1103.95   40.937  1218.58   69.578  1043.26   50.628   34.871   0.9977   32.278   0.7842 2.592514 1.269007 
1 1 1   -2    9   25 o   49.852   0.8015  2480.95   76.058  2531.89  129.786  2454.31   93.864   50.217   1.2923   49.487   0.9484 0.7295532 1.602912 
1 1 1   -2    9   26 o   15.639   0.6334  246.954   18.725  239.348   32.009  250.912   23.089   15.449   1.0359   15.829   0.7293 -0.3798904 1.266893 
1 1 1   -2    9   27 o   24.681   0.6055  616.868   27.992  592.882   48.605  628.772   34.240   24.308   0.9998   25.055   0.6833 -0.7476978 1.210972 
1 1 1   -2    9   28 o   2.9578   0.9416  -8.3307   10.082  -0.5335   20.201 -10.9176   11.635   3.6533   1.5607   2.2623   1.0539 1.390975 1.883242 
1 1 1   -2    9   29 o   36.176   0.6876  1340.14   46.740  1237.21   79.729  1394.04   57.695   35.067   1.1368   37.284   0.7737 -2.216942 1.375117 
1 1 1   -2    9   30 o   29.005   0.5940  851.902   30.066  829.759   59.010  859.665   34.941   28.719   1.0274   29.290   0.5965 -0.5710602 1.187954 
1 1 1   -2    9   31 o   25.326   0.5666  637.374   25.446  658.701   49.452  629.693   29.677   25.588   0.9663   25.065   0.5920 0.5225143 1.133233 
1 1 1   -2    9   32 o   33.524   0.6212  1132.79   36.575  1122.81   71.402  1136.33   42.586   33.383   1.0694   33.665   0.6325 -0.2821693 1.242476 
1 1 1   -2    9   33 o   22.345   0.5710  503.791   22.477  497.489   43.631  506.067   26.224   22.223   0.9817   22.467   0.5836 -0.2439232 1.142048 
1 1 1   -2    9   34 o   22.529   0.5764  516.847   22.834  496.495   44.128  524.289   26.684   22.192   0.9942   22.865   0.5835 -0.6732101 1.152807 
1 1 1   -2    9   35 o   32.268   0.6080  1038.64   34.594  1067.83   67.707  1028.33   40.243   32.524   1.0409   32.012   0.6286 0.5113869 1.215953 
1 1 1   -2    9   36 o   18.881   0.5113  359.076   19.257  329.426   27.276  388.541   27.191   18.098   0.7536   19.664   0.6914 -1.565786 1.022700 
1 1 1   -2    9   37 f   13.105   0.5744  174.285   14.909  147.650   21.210  200.294   20.960   12.101   0.8764   14.110   0.7427 -2.009608 1.148810 
1 1 1   -2    9   38 o   21.758   0.6292  466.871   25.690  508.727   45.786  447.639   31.036   22.423   1.0210   21.093   0.7357 1.330074 1.258418 
1 1 1   -2    9   39 o   16.359   0.6702  268.085   20.260  276.863   36.708  264.240   24.296   16.518   1.1112   16.201   0.7498 0.3166180 1.340481 
1 1 1   -2    9   40 o   23.378   0.6570  565.065   28.452  519.087   49.754  587.406   34.683   22.603   1.1006   24.154   0.7179 -1.551472 1.314087 
1 1 1   -2    9   41 o   4.0012   1.1219   9.7293   12.832   9.6136   22.049   9.7886   15.781   4.2257   1.7006   3.7768   1.4637 0.4489121 2.243767 
1 1 1   -2    9   42 o   17.544   0.6508  315.937   21.680  299.115   36.431  325.160   26.976   17.138   1.0629   17.950   0.7514 -0.8119202 1.301686 
1 1 1   -2    9   43 o   6.9131   1.0883   52.271   14.280   45.619   24.550   55.672   17.556   6.4609   1.8214   7.3653   1.1918 -0.9043808 2.176693 
1 1 1   -2    9   44 o   19.677   0.6552  382.778   24.139  362.049   29.037  429.153   43.432   18.900   0.7682   20.453   1.0617 -1.553070 1.310492 
1 1 1   -2    9   45 o   15.760   0.6892  251.235   20.357  245.235   24.677  264.014   36.016   15.533   0.7943   15.987   1.1264 -0.4536772 1.378352 
1 1 1   -2    9   46 o   4.4397   1.1663   14.350   13.386   6.8594   16.328   29.701   23.375   3.5787   1.4552   5.3008   1.8229 -1.722111 2.332512 
1 1 1   -2    9   47 o   10.817   0.7766  120.992   16.048  118.674   19.883  125.323   27.184   10.733   0.9262   10.901   1.2468 -0.1677961 1.553239 
1 1 1   -2    9   48 o   9.0454   0.8624   86.844   14.890   86.803   18.535   86.919   25.002   9.1231   1.0158   8.9677   1.3940 0.1554089 1.724880 
1 1 1   -2    9   49 o   10.574   0.6453  116.901   13.627  124.221   19.324  109.658   19.220   10.917   0.8850   10.231   0.9393 0.6860809 1.290573 
1 1 1   -2    9   50 o   3.2610   0.9399   4.3224   10.288   13.891   14.308  -5.9202   14.804   3.7880   1.4108   2.7339   1.2421 1.054091 1.879718 
1 1 1   -2    9   51 o   4.2734   1.0424   20.433   11.101   26.703   15.533   13.885   15.872   4.7392   1.4783   3.8076   1.4701 0.9316568 2.084816 
1 1 1   -2    9   52 o   5.9947   0.9700   43.210   11.417   48.702   16.088   37.637   16.204   6.4446   1.2931   5.5448   1.4462 0.8998590 1.939977 
1 1 1   -2   10    1 o   48.042   0.7439  2314.53   67.953  2310.12   83.933  2322.91  115.767   48.003   0.8742   48.081   1.2039 -0.7821274E-01 1.487823 
1 1 1   -2   10    2 o   43.064   0.6992  1887.70   56.711  1944.77   69.953  1778.28   96.867   44.053   0.7940   42.075   1.1511 1.977230 1.398375 
1 1 1   -2   10    3 o   36.969   0.7199  1372.50   53.192  1405.55   74.555  1338.23   75.914   37.426   0.9960   36.513   1.0396 0.9129143 1.439711 
1 1 1   -2   10    4 f   6.0637   0.5639   36.854   6.8391   36.590   9.6674   37.119   9.6766   6.0419   0.8000   6.0856   0.7950 -0.4365778E-01 1.127896 
1 1 1   -2   10    5 o   26.739   0.6146  716.175   32.848  682.129   45.637  752.773   47.316   26.080   0.8749   27.398   0.8635 -1.318237 1.229292 
1 1 1   -2   10    6 o   18.129   0.5009  347.987   16.568  280.533   28.641  381.907   20.311   16.725   0.8562   19.532   0.5199 -2.806828 1.001719 
1 1 1   -2   10    7 o   35.989   0.6119  1285.20   41.755  1341.49   72.226  1256.95   51.173   36.559   0.9878   35.419   0.7224 1.140469 1.223769 
1 1 1   -2   10    8 o   26.974   0.5636  752.657   28.242  663.161   48.590  798.319   34.707   25.712   0.9449   28.236   0.6146 -2.524128 1.127182 
1 1 1   -2   10    9 o   65.077   0.9440  4234.87  116.315  4339.82  200.882  4181.93  142.663   65.619   1.5307   64.535   1.1053 1.083870 1.888023 
1 1 1   -2   10   10 o   6.9607   0.5397   50.407   6.8668   43.804   12.117   53.530   8.3342   6.6090   0.9167   7.3124   0.5699 -0.7034016 1.079419 
1 1 1   -2   10   11 o   16.622   0.5054  284.384   15.658  254.775   26.910  299.539   19.253   15.944   0.8439   17.299   0.5565 -1.354775 1.010839 
1 1 1   -2   10   12 o   29.487   0.5739  867.540   32.113  881.408   55.112  860.411   39.515   29.657   0.9292   29.316   0.6739 0.3405991 1.147838 
1 1 1   -2   10   13 o   9.8571   0.5245   98.523   9.6192   93.814   16.877  100.789   11.707   9.6783   0.8719   10.036   0.5832 -0.3575830 1.048988 
1 1 1   -2   10   14 o   57.787   0.8633  3324.71   94.567  3421.61  163.123  3275.66  116.060   58.393   1.3968   57.181   1.0148 1.212273 1.726519 
1 1 1   -2   10   15 o   96.852   1.3480  9445.79  246.229  9411.92  425.630  9462.83  301.870   96.624   2.2025   97.081   1.5547 -0.4573059 2.695972 
1 1 1   -2   10   16 o   52.817   0.8326  2837.20   82.474  2672.76  142.092  2920.75  101.281   51.625   1.3762   54.008   0.9376 -2.383041 1.665254 
1 1 1   -2   10   17 o   18.658   0.6140  348.332   22.913   0.0000   0.0000  348.332   22.913  ?   ?    18.658   0.6140      ?      ? 
1 1 1   -2   10   18 o   51.862   0.9382  2693.05   97.315   0.0000   0.0000  2693.05   97.315  ?   ?    51.862   0.9382      ?      ? 
1 1 1   -2   10   19 o   49.086   0.7469  2411.36   73.327   0.0000   0.0000  2411.36   73.327  ?   ?    49.086   0.7469      ?      ? 
1 1 1   -2   10   20 o   55.094   0.8389  3011.14   87.978  3143.49  150.958  2943.07  108.264   55.982   1.3483   54.205   0.9986 1.777172 1.677833 
1 1 1   -2   10   21 o   23.078   0.5649  533.930   24.747  530.772   42.208  535.585   30.548   23.022   0.9167   23.134   0.6602 -0.1123333 1.129722 
1 1 1   -2   10   22 o   78.854   1.1107  6152.60  166.674  6543.76  287.296  5954.15  204.630   80.666   1.7808   77.042   1.3280 3.623993 2.221441 
1 1 1   -2   10   23 o   25.608   0.5408  632.394   24.377  707.724   48.835  607.396   28.132   26.579   0.9187   24.637   0.5709 1.942329 1.081630 
1 1 1   -2   10   24 o   30.257   0.6166  897.965   35.758  982.782   61.045  853.661   44.120   31.315   0.9747   29.198   0.7555 2.116949 1.233219 
1 1 1   -2   10   25 o   32.331   0.6630  1077.73   40.259  955.644   67.955  1143.75   49.973   30.866   1.1008   33.796   0.7393 -2.930166 1.326058 
1 1 1   -2   10   26 o   46.024   0.7517  2087.51   66.352  2255.94  112.822  1998.45   82.039   47.399   1.1901   44.649   0.9187 2.749615 1.503487 
1 1 1   -2   10   27 o   42.052   0.7183  1765.41   57.342  1807.44   98.498  1743.85   70.526   42.403   1.1614   41.702   0.8456 0.7015839 1.436662 
1 1 1   -2   10   28 o   22.214   0.5775  480.326   24.451  542.361   42.510  449.657   29.890   23.246   0.9143   21.182   0.7055 2.064196 1.154905 
1 1 1   -2   10   29 o   26.745   0.6207  727.910   31.339  688.020   53.323  748.959   38.735   26.159   1.0192   27.331   0.7086 -1.172306 1.241358 
1 1 1   -2   10   30 o   17.634   0.5819  317.245   17.745  302.232   35.107  322.397   20.566   17.331   1.0128   17.938   0.5733 -0.6065941 1.163827 
1 1 1   -2   10   31 o   37.962   0.6507  1447.60   43.302  1452.85   85.029  1445.77   50.315   37.956   1.1201   37.967   0.6626 -0.1091385E-01 1.301408 
1 1 1   -2   10   32 o   28.160   0.6209  796.052   33.308  800.914   56.537  793.467   41.221   28.204   1.0023   28.117   0.7330 0.8680344E-01 1.241737 
1 1 1   -2   10   33 o   27.016   0.6153  733.908   31.622  736.167   53.792  732.714   39.089   27.021   0.9954   27.010   0.7236 0.1139450E-01 1.230582 
1 1 1   -2   10   34 o   23.277   0.6072  545.072   26.969  544.433   45.539  545.417   33.470   23.247   0.9795   23.308   0.7180 -0.6075859E-01 1.214447 
1 1 1   -2   10   35 f   31.139   0.6093  983.479   33.267  962.614   64.858  990.929   38.753   30.858   1.0509   31.420   0.6167 -0.5621605 1.218508 
1 1 1   -2   10   36 o   3.7178   0.9741   8.8153   10.479  -3.2581   15.390   19.253   14.309   3.0344   1.3289   4.4011   1.4245 -1.366715 1.948142 
1 1 1   -2   10   37 o   6.3898   0.8976   43.114   11.180   33.282   16.129   52.206   15.511   5.6003   1.4339   7.1792   1.0802 -1.578908 1.795235 
1 1 1   -2   10   38 o   27.879   0.6613  798.839   34.240  746.979   59.900  824.008   41.730   27.141   1.1035   28.618   0.7291 -1.477018 1.322603 
1 1 1   -2   10   39 o   12.389   0.7646  156.858   17.275  152.963   31.549  158.526   20.644   12.240   1.2887   12.537   0.8233 -0.2970371 1.529282 
1 1 1   -2   10   40 o   6.9705   1.1278   49.420   14.204   58.789   26.833   45.773   16.742   7.3628   1.8301   6.5782   1.3184 0.7846074 2.255563 
1 1 1   -2   10   41 o   11.625   0.7594  139.486   16.663  131.456   28.288  143.753   20.619   11.329   1.2485   11.921   0.8649 -0.5916491 1.518784 
1 1 1   -2   10   42 o   21.079   0.6334  454.326   25.305  437.851   42.887  463.125   31.343   20.736   1.0341   21.422   0.7315 -0.6864948 1.266717 
1 1 1   -2   10   43 o   13.065   0.5890  173.006   15.389  175.368   21.908  170.706   21.621   13.153   0.8328   12.977   0.8330 0.1760693 1.177922 
1 1 1   -2   10   44 o   12.959   0.8039  180.701   18.819  192.945   22.750  154.155   33.496   13.778   0.8256   12.140   1.3795 1.637342 1.607706 
1 1 1   -2   10   45 o   8.9573   1.0994  100.771   16.560  121.406   20.048   56.458   29.379   10.892   0.9203   7.0226   1.9970 3.869447 2.198860 
1 1 1   -2   10   46 o   10.225   0.8368  108.323   16.017  106.591   19.452  111.971   28.230   10.176   0.9558   10.274   1.3739 -0.9831810E-01 1.673627 
1 1 1   -2   10   47 o   12.723   0.7306  172.917   17.419  183.520   21.637  153.391   29.363   13.386   0.8082   12.059   1.2175 1.327135 1.461290 
1 1 1   -2   10   48 o   4.8733   1.0706   27.256   12.928   39.012   16.050   5.5351   21.816   5.8948   1.3849   3.8517   1.6330 2.043123 2.141133 
1 1 1   -2   10   49 o   6.6224   0.9218   49.279   11.913   41.586   17.165   56.428   16.548   5.9962   1.4477   7.2486   1.1415 -1.252393 1.843604 
1 1 1   -2   10   50 f   5.2520   1.0484   32.380   11.557   37.194   16.632   27.884   16.072   5.6228   1.4645   4.8812   1.5006 0.7415543 2.096805 
1 1 1   -2   10   51 o   8.5262   1.0553   96.762   15.401  116.523   18.898   57.685   26.575   10.472   0.9023   6.5801   1.9081 3.892207 2.110666 
1 1 1   -2   10   52 o   14.434   0.8075  220.781   23.312  220.781   23.312   0.0000   0.0000   14.434   0.8075  ?   ?       ?      ? 
1 1 1   -2   11    1 o   49.449   0.7636  2460.92   71.575  2471.03   88.245  2441.49  122.365   49.634   0.8890   49.265   1.2419 0.3689270 1.527286 
1 1 1   -2   11    2 o   4.9623   0.5467   27.185   4.5532   29.754   5.3986   20.856   8.4747   5.4522   0.4951   4.4724   0.9750 0.9797130 1.093452 
1 1 1   -2   11    3 o   47.720   0.8543  2289.98   81.520  2295.69  114.402  2284.10  116.192   47.783   1.1971   47.657   1.2190 0.1255302 1.708545 
1 1 1   -2   11    4 o   27.810   0.6255  776.257   34.754  790.119   48.294  761.367   50.053   28.070   0.8602   27.550   0.9084 0.5198288 1.251066 
1 1 1   -2   11    5 o   16.519   0.5372  272.790   17.718  251.660   24.452  296.149   25.709   15.847   0.7715   17.192   0.7477 -1.344872 1.074364 
1 1 1   -2   11    6 o   20.739   0.4844  427.893   19.136  440.169   32.677  421.486   23.607   20.958   0.7796   20.519   0.5753 0.4399319 0.9688445 
1 1 1   -2   11    7 o   35.142   0.6159  1245.65   40.739  1215.51   70.355  1260.85   49.968   34.804   1.0107   35.479   0.7042 -0.6744537 1.231842 
1 1 1   -2   11    8 o   45.976   0.7000  2141.51   56.002  2078.81  110.314  2163.28   65.000   45.480   1.2128   46.472   0.6993 -0.9922104 1.399966 
1 1 1   -2   11    9 o   26.713   0.5384  706.499   27.360  741.988   47.078  688.400   33.620   27.207   0.8652   26.220   0.6411 0.9867477 1.076829 
1 1 1   -2   11   10 o   8.2853   0.5089   70.016   7.8039   65.322   13.746   72.248   9.4797   8.0743   0.8512   8.4963   0.5579 -0.4220009 1.017732 
1 1 1   -2   11   11 o   54.247   0.8242  2943.08   84.619  2978.19  145.851  2925.27  103.891   54.464   1.3390   54.030   0.9614 0.4340210 1.648373 
1 1 1   -2   11   12 o   18.379   0.4762  339.397   15.390  335.262   29.979  340.876   17.933   18.298   0.8192   18.459   0.4858 -0.1602039 0.9523575 
1 1 1   -2   11   13 o   33.840   0.5814  1142.52   34.600  1154.90   67.789  1138.16   40.236   33.954   0.9982   33.726   0.5965 0.2280807 1.162889 
1 1 1   -2   11   14 o   37.090   0.6000  1347.71   39.376  1440.82   77.438  1315.24   45.729   37.926   1.0209   36.254   0.6307 1.671223 1.200003 
1 1 1   -2   11   15 o   67.319   0.9044  4452.59  107.020  4732.49  212.301  4357.23  123.916   68.671   1.5458   65.966   0.9392 2.705048 1.808758 
1 1 1   -2   11   16 o   11.878   0.4848  131.565   10.310  163.042   20.513  120.926   11.926   12.763   0.8036   10.994   0.5424 1.768460 0.9695277 
1 1 1   -2   11   17 o   56.329   0.8176  3175.97   92.106   0.0000   0.0000  3175.97   92.106  ?   ?    56.329   0.8176      ?      ? 
1 1 1   -2   11   18 o   58.208   0.8384  3391.61   97.600   0.0000   0.0000  3391.61   97.600  ?   ?    58.208   0.8384      ?      ? 
1 1 1   -2   11   19 o   63.343   0.8954  4017.57  113.431   0.0000   0.0000  4017.57  113.431  ?   ?    63.343   0.8954      ?      ? 
1 1 1   -2   11   20 o   15.785   0.5484  248.629   16.392  251.888   28.235  246.972   20.131   15.860   0.8901   15.710   0.6407 0.1502810 1.096756 
1 1 1   -2   11   21 o   34.634   0.6554  1221.55   42.742  1139.83   72.879  1264.40   52.770   33.727   1.0804   35.541   0.7424 -1.814152 1.310888 
1 1 1   -2   11   22 o   58.369   0.8962  3442.35   98.623  3345.27  169.540  3492.00  121.249   57.709   1.4689   59.029   1.0270 -1.319260 1.792342 
1 1 1   -2   11   23 o   27.487   0.5592  742.315   26.897  786.140   53.699  727.638   31.076   28.010   0.9586   26.965   0.5762 1.044815 1.118436 
1 1 1   -2   11   24 o   45.234   0.7137  2066.43   56.168  2020.64  110.892  2082.24   65.142   44.865   1.2358   45.602   0.7142 -0.7368660 1.427379 
1 1 1   -2   11   25 o   54.102   0.8402  2912.25   86.715  3023.94  147.887  2853.73  107.049   54.857   1.3479   53.348   1.0033 1.508350 1.680349 
1 1 1   -2   11   26 o   14.870   0.6332  221.187   17.951  223.696   30.463  219.852   22.218   14.928   1.0203   14.812   0.7500 0.1158705 1.266316 
1 1 1   -2   11   27 o   47.572   0.9075  2278.62   86.311  2285.42  120.463  2271.45  123.728   47.649   1.2641   47.494   1.3026 0.1554909 1.815085 
1 1 1   -2   11   28 o   25.823   0.6111  683.978   29.579  625.625   50.582  714.304   36.464   24.950   1.0137   26.696   0.6830 -1.745977 1.222261 
1 1 1   -2   11   29 o   11.026   0.6845  121.350   14.494  125.396   24.327  119.124   18.046   11.160   1.0900   10.893   0.8283 0.2669916 1.369003 
1 1 1   -2   11   30 o   33.890   0.6157  1147.71   36.700  1168.02   71.947  1140.56   42.669   34.052   1.0564   33.728   0.6325 0.3239174 1.231328 
1 1 1   -2   11   31 o   8.4377   0.8331   76.147   11.369   66.884   23.023   79.134   13.074   7.9954   1.4947   8.8800   0.7362 -0.8845534 1.666198 
1 1 1   -2   11   32 o   10.210   0.7067  101.636   13.971  118.451   23.502   92.446   17.374   10.835   1.0846   9.5848   0.9063 1.250038 1.413415 
1 1 1   -2   11   33 o   9.9013   0.7364  100.714   12.861   95.032   24.601  102.851   15.087   9.6841   1.2702   10.118   0.7455 -0.4342270 1.472799 
1 1 1   -2   11   34 o   13.986   0.6104  194.247   15.251  202.721   29.349  191.113   17.851   14.173   1.0354   13.800   0.6468 0.3733120 1.220823 
1 1 1   -2   11   35 o   31.323   0.6011  976.726   33.333  1013.35   64.964  963.639   38.835   31.665   1.0258   30.981   0.6268 0.6836948 1.202128 
1 1 1   -2   11   36 o   8.6833   0.7365   76.079   12.430  102.328   18.392   54.009   16.865   10.070   0.9132   7.2963   1.1557 2.773908 1.472966 
1 1 1   -2   11   37 o   14.610   0.5462  214.768   15.955  220.321   22.872  209.503   22.269   14.794   0.7730   14.426   0.7718 0.3676004 1.092388 
1 1 1   -2   11   38 o   10.084   0.8018   98.970   15.332  116.604   27.143   90.708   18.579   10.697   1.2687   9.4705   0.9809 1.226805 1.603668 
1 1 1   -2   11   39 o   20.482   0.6537  426.325   24.747  418.706   44.243  429.794   29.854   20.304   1.0895   20.660   0.7225 -0.3566074 1.307315 
1 1 1   -2   11   40 o   8.2056   0.9389   68.883   14.184   73.671   24.732   66.536   17.314   8.3207   1.5430   8.0904   1.0700 0.2303162 1.877703 
1 1 1   -2   11   41 o   12.942   0.7068  166.421   17.611  183.867   29.784  157.042   21.837   13.429   1.1090   12.456   0.8766 0.9731464 1.413589 
1 1 1   -2   11   42 o   10.822   0.7759  116.681   16.069  129.848   27.588  109.920   19.769   11.244   1.2268   10.400   0.9504 0.8438082 1.551885 
1 1 1   -2   11   43 f   11.590   0.6320  136.863   14.617  126.486   20.680  147.222   20.662   11.142   0.9280   12.037   0.8583 -0.8947515 1.264040 
1 1 1   -2   11   44 o   9.4695   0.7167   92.463   13.479   80.705   19.158  103.988   18.967   8.8536   1.0819   10.085   0.9403 -1.231839 1.433438 
1 1 1   -2   11   45 o   14.602   0.6843  211.767   18.864  197.770   22.829  241.897   33.495   13.924   0.8198   15.280   1.0960 -1.356883 1.368697 
1 1 1   -2   11   46 o   10.750   0.8096  121.352   16.127  122.651   19.547  118.583   28.538   10.929   0.8943   10.571   1.3498 0.3580875 1.619190 
1 1 1   -2   11   47 o   7.6200   0.9669   59.255   14.045   45.187   17.579   84.086   23.354   6.3673   1.4169   8.8728   1.3161 -2.505544 1.933810 
1 1 1   -2   11   48 o   13.058   0.8218  176.128   21.461  176.128   21.461   0.0000   0.0000   13.058   0.8218  ?   ?       ?      ? 
1 1 1   -2   11   49 o   5.9563   1.4025   40.846   16.431   40.846   16.431   0.0000   0.0000   5.9563   1.4025  ?   ?       ?      ? 
1 1 1   -2   11   50 o   9.1909   0.9540   89.768   17.537   89.768   17.537   0.0000   0.0000   9.1909   0.9540  ?   ?       ?      ? 
1 1 1   -2   11   51 o   3.0912   1.3271   3.1351   14.735   3.1351   14.735   0.0000   0.0000   3.0912   1.3271  ?   ?       ?      ? 
1 1 1   -2   12    1 o   47.955   0.7025  2297.20   59.502  2285.75   69.349  2329.16  115.840   47.767   0.7259   48.144   1.2031 -0.3768044 1.405097 
1 1 1   -2   12    2 o   60.217   0.8784  3622.80  100.048  3577.67  122.580  3712.84  173.155   59.708   1.0265   60.726   1.4257 -1.017818 1.756803 
1 1 1   -2   12    3 o   51.206   0.9016  2636.65   92.318  2651.36  129.450  2621.42  131.693   51.354   1.2604   51.057   1.2897 0.2972183 1.803251 
1 1 1   -2   12    4 o   13.975   0.5253  195.788   14.661  198.156   20.258  193.184   21.245   14.064   0.7202   13.885   0.7650 0.1791182 1.050673 
1 1 1   -2   12    5 o   53.261   0.9315  2852.78   99.209  2810.60  138.898  2896.72  141.750   52.860   1.3138   53.662   1.3208 -0.8020515 1.862955 
1 1 1   -2   12    6 o   33.549   0.6913  1128.12   46.362  1094.87   64.409  1163.88   66.788   33.037   0.9748   34.061   0.9804 -1.024647 1.382553 
1 1 1   -2   12    7 o   10.081   0.4848  104.655   8.8580   94.811   16.055  108.962   10.621   9.7270   0.8253   10.434   0.5089 -0.7073898 0.9695977 
1 1 1   -2   12    8 o   27.128   0.5165  736.647   24.645  737.579   48.149  736.316   28.688   27.130   0.8874   27.125   0.5288 0.5210876E-02 1.032988 
1 1 1   -2   12    9 o   70.191   0.9501  4934.15  116.335  4972.57  230.458  4921.01  134.766   70.304   1.6390   70.077   0.9616 0.2271042 1.900249 
1 1 1   -2   12   10 o   19.752   0.4779  391.075   16.636  389.229   32.354  391.738   19.396   19.716   0.8205   19.788   0.4901 -0.7185555E-01 0.9557493 
1 1 1   -2   12   11 o   16.973   0.4624  283.630   13.950  298.458   27.136  278.303   16.264   17.266   0.7858   16.679   0.4876 0.5875282 0.9247596 
1 1 1   -2   12   12 o   3.4560   0.7008   12.868   4.6755   7.8952   10.205   14.189   5.2599   3.2121   1.1925   3.7000   0.7367 -0.4879706 1.401676 
1 1 1   -2   12   13 o   31.746   0.5714  1017.71   31.765  990.396   62.048  1027.41   36.978   31.446   0.9866   32.045   0.5770 -0.5983791 1.142898 
1 1 1   -2   12   14 o   53.469   0.7749  2856.86   72.476  2878.73  143.035  2849.31   84.067   53.584   1.3347   53.355   0.7878 0.2290535 1.549847 
1 1 1   -2   12   15 o   12.253   0.5382  161.503   11.097  129.258   21.772  172.820   12.898   11.361   0.9582   13.144   0.4907 -1.782271 1.076488 
1 1 1   -2   12   16 o   38.328   0.6421  1469.91   49.219   0.0000   0.0000  1469.91   49.219  ?   ?    38.328   0.6421      ?      ? 
1 1 1   -2   12   17 o   3.5081   0.9656   12.700   6.9882   0.0000   0.0000   12.700   6.9882  ?   ?    3.5081   0.9656      ?      ? 
1 1 1   -2   12   18 o   71.735   0.9872  5154.18  141.638   0.0000   0.0000  5154.18  141.638  ?   ?    71.735   0.9872      ?      ? 
1 1 1   -2   12   19 o   34.768   0.6458  1216.82   42.563  1190.80   72.528  1230.49   52.567   34.475   1.0519   35.061   0.7496 -0.5865974 1.291698 
1 1 1   -2   12   20 o   18.669   0.5418  343.499   19.312  366.791   33.086  331.463   23.783   19.139   0.8644   18.199   0.6534 0.9400158 1.083535 
1 1 1   -2   12   21 o   39.781   0.6922  1577.23   52.278  1612.22   89.774  1559.28   64.306   40.102   1.1193   39.461   0.8148 0.6404343 1.384488 
1 1 1   -2   12   22 o   24.928   0.5528  617.571   23.925  631.632   47.929  612.906   27.611   25.107   0.9545   24.748   0.5578 0.3587074 1.105547 
1 1 1   -2   12   23 o   27.264   0.5539  722.584   26.543  790.363   53.025  699.922   30.661   28.083   0.9441   26.445   0.5797 1.637486 1.107873 
1 1 1   -2   12   24 o   58.078   0.8127  3309.92   83.127  3542.84  164.678  3230.27   96.296   59.373   1.3868   56.782   0.8479 2.590862 1.625494 
1 1 1   -2   12   25 o   41.718   0.7233  1742.13   57.560  1761.55   97.568  1731.77   71.287   41.874   1.1650   41.563   0.8576 0.3115692 1.446624 
1 1 1   -2   12   26 o   36.479   0.6802  1341.89   47.227  1315.04   79.783  1356.37   58.596   36.176   1.1027   36.782   0.7965 -0.6066513 1.360309 
1 1 1   -2   12   27 o   12.488   0.6940  164.590   15.966  134.579   27.233  180.308   19.708   11.564   1.1775   13.411   0.7348 -1.847161 1.387911 
1 1 1   -2   12   28 o   33.995   0.6504  1156.44   41.956  1175.73   71.997  1146.52   51.628   34.185   1.0531   33.806   0.7636 0.3785210 1.300777 
1 1 1   -2   12   29 o   32.347   0.6299  1032.44   38.908  1114.88   66.772  990.055   47.876   33.285   1.0030   31.408   0.7622 1.877169 1.259736 
1 1 1   -2   12   30 o   18.732   0.5931  347.963   21.255  368.021   36.170  337.383   26.269   19.127   0.9455   18.337   0.7163 0.7901917 1.186234 
1 1 1   -2   12   31 o   11.020   0.6518  124.122   12.562  118.111   24.415  126.287   14.650   10.820   1.1283   11.221   0.6528 -0.4013624 1.303523 
1 1 1   -2   12   32 o   24.196   0.5736  593.013   24.472  579.392   47.304  597.990   28.596   23.973   0.9866   24.419   0.5855 -0.4459076 1.147280 
1 1 1   -2   12   33 o   32.861   0.6094  1076.37   35.434  1106.93   68.996  1065.42   41.297   33.131   1.0413   32.590   0.6336 0.5413208 1.218866 
1 1 1   -2   12   34 o   26.970   0.5837  732.275   27.803  732.369   53.915  732.241   32.451   26.928   1.0011   27.011   0.6007 -0.8316803E-01 1.167477 
1 1 1   -2   12   35 o   15.530   0.5847  236.003   16.131  258.050   31.661  228.274   18.747   15.982   0.9905   15.078   0.6217 0.9036245 1.169444 
1 1 1   -2   12   36 f   9.2228   0.6925   86.977   12.604   72.517   18.126  100.514   17.538   8.4622   1.0710   9.9833   0.8784 -1.521007 1.385091 
1 1 1   -2   12   37 o   8.4999   1.0761   95.923   15.121   37.492   27.841  120.368   18.008   6.0712   1.9883   10.929   0.8239 -4.857403 2.152278 
1 1 1   -2   12   38 o   23.129   0.6387  542.796   27.590  533.622   48.411  547.209   33.575   22.942   1.0551   23.317   0.7200 -0.3756962 1.277341 
1 1 1   -2   12   39 o   11.201   0.8059  127.790   16.404  127.302   30.294  127.992   19.511   11.146   1.3590   11.257   0.8666 -0.1110439 1.611808 
1 1 1   -2   12   40 o   17.692   0.6334  313.752   21.347  327.155   36.525  306.799   26.307   17.945   1.0177   17.439   0.7543 0.5053158 1.266742 
1 1 1   -2   12   41 o   20.290   0.6282  418.406   24.183  413.014   41.168  421.246   29.882   20.147   1.0217   20.433   0.7312 -0.2859077 1.256427 
1 1 1   -2   12   42 o   5.5218   1.0839   35.491   13.604   9.3018   23.704   48.355   16.613   4.2968   1.7510   6.7467   1.2780 -2.449875 2.167735 
1 1 1   -2   12   43 o   18.091   0.5298  331.659   19.168  327.955   27.211  335.307   27.007   17.989   0.7563   18.194   0.7422 -0.2049866 1.059677 
1 1 1   -2   12   44 o   6.3145   0.9848   43.658   12.132   36.947   17.354   50.074   16.969   5.8017   1.4883   6.8273   1.2900 -1.025530 1.969533 
1 1 1   -2   12   45 o   8.2682   0.9989   71.496   15.089   67.550   18.219   80.112   26.924   8.0575   1.1306   8.4790   1.6471 -0.4215460 1.997757 
1 1 1   -2   12   46 o   7.9822   1.0827   66.382   17.284   66.382   17.284   0.0000   0.0000   7.9822   1.0827  ?   ?       ?      ? 
1 1 1   -2   12   47 o   13.595   0.8138  189.979   22.126  189.979   22.126   0.0000   0.0000   13.595   0.8138  ?   ?       ?      ? 
1 1 1   -2   12   48 o   5.8610   1.4088   39.375   16.310   39.375   16.310   0.0000   0.0000   5.8610   1.4088  ?   ?       ?      ? 
1 1 1   -2   12   49 f   3.8723   1.4571   14.430   15.339   14.430   15.339   0.0000   0.0000   3.8723   1.4571  ?   ?       ?      ? 
1 1 1   -2   12   50 o   9.5843   0.6723   98.104   12.873   94.747   18.384  101.334   18.032   9.4062   0.9772   9.7623   0.9235 -0.3560963 1.344586 
1 1 1   -2   12   51 o   4.8739   1.0455   29.208   11.088   30.680   15.756   27.763   15.608   4.9907   1.4755   4.7572   1.4816 0.2334647 2.090988 
1 1 1   -2   13    1 o   48.617   0.7116  2365.61   60.879  2359.51   70.851  2382.82  119.006   48.534   0.7299   48.700   1.2218 -0.1658401 1.423248 
1 1 1   -2   13    2 o   53.950   0.8094  2909.32   82.374  2883.50  100.730  2961.43  143.124   53.625   0.9392   54.274   1.3185 -0.6484451 1.618837 
1 1 1   -2   13    3 o   25.826   0.6112  671.428   31.428  719.666   43.567  619.092   45.380   26.800   0.8128   24.851   0.9130 1.949476 1.222410 
1 1 1   -2   13    4 o   35.682   0.7079  1275.12   50.435  1175.40   70.088  1382.21   72.632   34.235   1.0236   37.129   0.9781 -2.894569 1.415808 
1 1 1   -2   13    5 o   45.062   0.8247  2036.57   74.310  1988.20  103.697  2087.64  106.542   44.513   1.1648   45.612   1.1679 -1.099159 1.649484 
1 1 1   -2   13    6 o   60.597   1.0330  3690.11  125.173  3696.75  175.484  3683.24  178.599   60.655   1.4466   60.538   1.4751 0.1166496 2.066031 
1 1 1   -2   13    7 o   36.574   0.7296  1339.81   53.349  1314.64   74.160  1366.81   76.804   36.218   1.0238   36.929   1.0399 -0.7103729 1.459287 
1 1 1   -2   13    8 o   57.508   0.8438  3268.76   92.211  3466.21  159.352  3169.35  113.063   58.772   1.3557   56.243   1.0051 2.529007 1.687643 
1 1 1   -2   13    9 f   38.403   0.6361  1519.91   42.253  1390.89   82.725  1565.44   49.147   37.254   1.1103   39.552   0.6213 -2.298286 1.272295 
1 1 1   -2   13   10 o   26.702   0.5204  714.438   24.518  711.988   47.618  715.321   28.601   26.665   0.8929   26.739   0.5348 -0.7408714E-01 1.040819 
1 1 1   -2   13   11 f   36.636   0.5853  1306.26   38.155  1425.75   74.718  1264.11   44.377   37.729   0.9902   35.543   0.6243 2.186050 1.170547 
1 1 1   -2   13   12 o   77.162   1.0475  6028.70  140.037  5862.28  277.793  6085.39  162.147   76.377   1.8186   77.946   1.0401 -1.568817 2.095000 
1 1 1   -2   13   13 o   64.430   0.8804  4111.23   99.486  4263.73  196.890  4058.95  115.285   65.188   1.5102   63.672   0.9053 1.516640 1.760731 
1 1 1   -2   13   14 o   48.320   0.7394  2390.33   61.806  2235.05  121.663  2444.35   71.755   47.219   1.2883   49.421   0.7259 -2.202301 1.478737 
1 1 1   -2   13   15 o   53.108   0.7772  2839.97   71.928  2795.00  141.916  2855.51   83.439   52.801   1.3439   53.414   0.7811 -0.6130676 1.554362 
1 1 1   -2   13   16 f   22.724   0.5288  516.584   24.033   0.0000   0.0000  516.584   24.033  ?   ?    22.724   0.5288      ?      ? 
1 1 1   -2   13   17 o   16.146   0.5158  260.816   16.658   0.0000   0.0000  260.816   16.658  ?   ?    16.146   0.5158      ?      ? 
1 1 1   -2   13   18 o   47.118   0.7256  2222.19   68.377   0.0000   0.0000  2222.19   68.377  ?   ?    47.118   0.7256      ?      ? 
1 1 1   -2   13   19 o   11.357   0.5864  124.049   12.536  144.014   22.492  115.052   15.099   11.991   0.9378   10.722   0.7041 1.269801 1.172745 
1 1 1   -2   13   20 o   42.201   0.7076  1766.26   56.970  1844.91   97.280  1725.20   70.283   42.896   1.1339   41.505   0.8467 1.391064 1.415123 
1 1 1   -2   13   21 o   45.783   0.7392  2060.62   64.619  2235.32  111.047  1971.17   79.456   47.208   1.1762   44.359   0.8956 2.848801 1.478328 
1 1 1   -2   13   22 o   17.206   0.5542  293.619   16.335  302.090   33.438  290.964   18.721   17.361   0.9630   17.051   0.5490 0.3097286 1.108496 
1 1 1   -2   13   23 o   47.825   0.7076  2225.59   59.875  2438.52  118.401  2152.43   69.403   49.290   1.2011   46.361   0.7485 2.928875 1.415220 
1 1 1   -2   13   24 o   42.193   0.6591  1735.35   49.249  1892.80   97.137  1680.87   57.137   43.419   1.1186   40.966   0.6974 2.452545 1.318172 
1 1 1   -2   13   25 o   55.591   0.8702  3125.77   91.649  3055.01  156.209  3162.91  113.176   55.055   1.4187   56.128   1.0082 -1.072823 1.740420 
1 1 1   -2   13   26 o   37.037   0.6828  1377.52   48.263  1377.10   81.491  1377.75   59.898   37.010   1.1009   37.065   0.8080 -0.5422974E-01 1.365625 
1 1 1   -2   13   27 o   27.048   0.6154  735.651   31.844  730.543   53.395  738.471   39.671   26.959   0.9903   27.137   0.7309 -0.1777153 1.230847 
1 1 1   -2   13   28 o   6.7298   0.9355   44.353   11.328   52.636   21.329   41.099   13.370   7.0698   1.5511   6.3897   1.0462 0.6800556 1.870946 
1 1 1   -2   13   29 o   11.782   0.6490  133.504   14.395  157.570   25.893  122.737   17.319   12.508   1.0351   11.056   0.7832 1.451806 1.298013 
1 1 1   -2   13   30 o   4.2835   1.0761   16.366   11.240   11.864   19.908   18.472   13.618   4.2436   1.6441   4.3234   1.3887 -0.7978582E-01 2.152120 
1 1 1   -2   13   31 o   17.641   0.5859  322.237   17.796  294.383   35.028  331.927   20.660   17.086   1.0251   18.195   0.5677 -1.109505 1.171775 
1 1 1   -2   13   32 o   10.628   0.6477  110.381   12.333  121.203   23.900  106.453   14.398   10.958   1.0906   10.298   0.6991 0.6599483 1.295404 
1 1 1   -2   13   33 o   19.165   0.5756  373.417   19.383  361.217   37.564  377.843   22.627   18.921   0.9927   19.408   0.5829 -0.4870605 1.151161 
1 1 1   -2   13   34 o   5.3123   1.0385   26.679   10.704   39.311   19.760   21.433   12.733   6.0813   1.6022   4.5432   1.3217 1.538037 2.077064 
1 1 1   -2   13   35 o   14.465   0.5969  204.271   15.325  225.279   30.174  196.969   17.790   14.926   1.0108   14.004   0.6352 0.9225683 1.193775 
1 1 1   -2   13   36 o   29.224   0.5258  859.395   30.734  861.022   43.479  857.770   43.450   29.252   0.7432   29.197   0.7441 0.5551720E-01 1.051663 
1 1 1   -2   13   37 o   33.708   0.6860  1147.98   43.248  1151.36   76.065  1146.37   52.572   33.678   1.1293   33.737   0.7791 -0.5874252E-01 1.371987 
1 1 1   -2   13   38 o   21.142   0.6370  445.440   25.115  469.404   44.950  434.564   30.282   21.511   1.0448   20.773   0.7289 0.7377281 1.273914 
1 1 1   -2   13   39 o   15.018   0.6821  215.384   19.189  266.552   35.119  193.607   22.911   16.190   1.0846   13.846   0.8274 2.343680 1.364145 
1 1 1   -2   13   40 f   21.868   0.6048  474.209   25.426  518.005   43.069  450.778   31.502   22.597   0.9530   21.138   0.7451 1.458719 1.209699 
1 1 1   -2   13   41 o   15.382   0.7045  254.660   19.918  201.351   33.642  283.432   24.716   14.011   1.2006   16.754   0.7376 -2.743616 1.409077 
1 1 1   -2   13   42 o   5.5316   1.1509   26.369   14.086   11.200   17.346   55.747   24.139   3.9507   1.5336   7.1125   1.7165 -3.161867 2.301821 
1 1 1   -2   13   43 o   8.0048   1.1625   66.240   18.611   66.240   18.611   0.0000   0.0000   8.0048   1.1625  ?   ?       ?      ? 
1 1 1   -2   13   44 o   14.492   0.8140  214.092   23.594  214.092   23.594   0.0000   0.0000   14.492   0.8140  ?   ?       ?      ? 
1 1 1   -2   13   45 o   22.410   0.7450  511.402   33.390  511.402   33.390   0.0000   0.0000   22.410   0.7450  ?   ?       ?      ? 
1 1 1   -2   13   46 o   5.2716   1.5272   31.105   17.032   31.105   17.032   0.0000   0.0000   5.2716   1.5272  ?   ?       ?      ? 
1 1 1   -2   13   47 o   11.033   0.7782  122.311   16.221  110.559   19.565  148.157   29.014   10.302   0.9496   11.764   1.2331 -1.462825 1.556389 
1 1 1   -2   13   48 o   8.2192   0.9430   77.889   14.141   85.218   17.837   65.488   23.203   8.9808   0.9931   7.4576   1.6033 1.523245 1.885957 
1 1 1   -2   13   49 o   3.8100   1.0748   11.505   11.972   9.0565   15.046   15.731   19.767   3.4924   1.4051   4.1276   1.6269 -0.6352315 2.149665 
1 1 1   -2   13   50 o   3.7532   0.9608   11.229   10.518   26.547   15.085  -3.2646   14.673   4.7137   1.4546   2.7928   1.2558 1.920891 1.921685 
1 1 1   -2   13   51 o   9.4384   0.6878   97.187   12.886   84.640   18.245  109.675   18.202   8.7743   1.0397   10.102   0.9009 -1.328167 1.375666 
1 1 1   -2   14    1 o   19.698   0.4639  389.306   16.156  390.373   18.874  386.381   31.250   19.753   0.4777   19.644   0.7954 0.1095753 0.9278636 
1 1 1   -2   14    2 o   73.865   1.0520  5485.43  146.062  5494.25  178.453  5467.54  254.235   74.012   1.2056   73.717   1.7244 0.2951965 2.104023 
1 1 1   -2   14    3 o   33.498   0.6925  1128.36   46.227  1204.38   64.278  1046.91   66.531   34.674   0.9269   32.322   1.0292 2.352592 1.385041 
1 1 1   -2   14    4 o   61.370   1.0412  3782.61  127.760  3817.30  179.109  3746.67  182.294   61.660   1.4524   61.080   1.4923 0.5799599 2.082379 
1 1 1   -2   14    5 o   58.637   1.0123  3456.58  118.528  3622.41  166.043  3284.28  169.252   60.081   1.3818   57.194   1.4796 2.887421 2.024537 
1 1 1   -2   14    6 o   19.927   0.5778  398.770   22.944  415.231   31.546  380.284   33.430   20.366   0.7745   19.488   0.8577 0.8782310 1.155618 
1 1 1   -2   14    7 o   26.487   0.6321  703.831   33.403  724.343   46.065  681.085   48.508   26.897   0.8563   26.078   0.9301 0.8184776 1.264246 
1 1 1   -2   14    8 o   29.785   0.5616  881.824   31.715  907.673   54.700  868.734   38.926   30.107   0.9084   29.463   0.6606 0.6432571 1.123218 
1 1 1   -2   14    9 o   17.220   0.4675  297.524   14.026  295.168   27.745  298.333   16.257   17.172   0.8079   17.269   0.4707 -0.9771919E-01 0.9349927 
1 1 1   -2   14   10 o   10.157   0.5083  112.965   8.5326   85.866   16.911  122.221   9.8830   9.2607   0.9130   11.054   0.4470 -1.793040 1.016599 
1 1 1   -2   14   11 o   24.010   0.5031  571.631   21.385  588.177   41.639  565.703   24.923   24.239   0.8589   23.780   0.5240 0.4595451 1.006166 
1 1 1   -2   14   12 o   24.289   0.5089  583.425   21.897  605.487   42.681  575.544   25.511   24.593   0.8677   23.986   0.5318 0.6075211 1.017738 
1 1 1   -2   14   13 o   27.420   0.5472  770.525   26.101  715.807   50.874  790.073   30.408   26.737   0.9514   28.102   0.5410 -1.364971 1.094433 
1 1 1   -2   14   14 o   32.226   0.5746  1036.50   32.610  1045.81   63.721  1033.19   37.958   32.317   0.9859   32.135   0.5906 0.1814156 1.149243 
1 1 1   -2   14   15 o   14.184   0.5104  201.261   14.478   0.0000   0.0000  201.261   14.478  ?   ?    14.184   0.5104      ?      ? 
1 1 1   -2   14   16 o   58.695   0.8438  3449.30   99.054   0.0000   0.0000  3449.30   99.054  ?   ?    58.695   0.8438      ?      ? 
1 1 1   -2   14   17 o   37.317   0.6351  1393.58   47.404   0.0000   0.0000  1393.58   47.404  ?   ?    37.317   0.6351      ?      ? 
1 1 1   -2   14   18 o   92.145   1.4930  8524.03  275.146   0.0000   0.0000  8524.03  275.146  ?   ?    92.145   1.4930      ?      ? 
1 1 1   -2   14   19 o   52.746   0.8262  2800.37   82.458  2757.94  141.218  2822.32  101.571   52.418   1.3470   53.075   0.9569 -0.6575165 1.652307 
1 1 1   -2   14   20 o   29.454   0.6113  874.308   33.918  852.821   58.471  885.206   41.640   29.171   1.0022   29.736   0.7002 -0.5654869 1.222564 
1 1 1   -2   14   21 o   36.733   0.6720  1362.90   46.580  1319.95   79.877  1385.03   57.339   36.277   1.1009   37.189   0.7709 -0.9116325 1.344003 
1 1 1   -2   14   22 o   58.998   0.8220  3416.99   85.413  3653.71  169.147  3335.96   98.957   60.293   1.4027   57.703   0.8575 2.589958 1.644028 
1 1 1   -2   14   23 o   75.346   1.0068  5614.09  133.085  5921.21  264.154  5509.62  154.068   76.591   1.7244   74.101   1.0396 2.490273 2.013571 
1 1 1   -2   14   24 o   24.346   0.5823  620.173   24.230  544.043   47.708  646.637   28.128   23.277   1.0248   25.414   0.5534 -2.136774 1.164664 
1 1 1   -2   14   25 o   26.855   0.5671  719.344   26.685  731.293   52.629  715.209   30.960   26.987   0.9751   26.724   0.5793 0.2629070 1.134171 
1 1 1   -2   14   26 o   24.785   0.6069  615.919   28.725  619.040   48.496  614.232   35.652   24.820   0.9770   24.751   0.7202 0.6902885E-01 1.213740 
1 1 1   -2   14   27 o   15.418   0.6206  239.654   18.203  235.988   30.823  241.616   22.556   15.316   1.0062   15.520   0.7267 -0.2036066 1.241183 
1 1 1   -2   14   28 o   28.266   0.7223  803.905   40.799  791.262   56.358  817.827   59.140   28.035   1.0051   28.496   1.0377 -0.4604702 1.444671 
1 1 1   -2   14   29 o   8.0893   0.8653   69.726   12.112   61.166   22.242   73.335   14.441   7.6351   1.5101   8.5435   0.8452 -0.9084034 1.730508 
1 1 1   -2   14   30 o   40.215   0.7018  1611.62   53.817  1688.04   92.038  1571.91   66.341   40.889   1.1255   39.542   0.8389 1.347496 1.403694 
1 1 1   -2   14   31 o   26.808   0.5855  730.937   27.375  705.939   53.649  739.736   31.830   26.456   1.0139   27.159   0.5860 -0.7029552 1.171079 
1 1 1   -2   14   32 o   35.287   0.6267  1243.48   38.967  1273.91   76.284  1232.74   45.327   35.525   1.0737   35.050   0.6466 0.4741745 1.253339 
1 1 1   -2   14   33 o   11.594   0.6722  138.503   13.550  129.817   26.453  141.593   15.777   11.316   1.1688   11.873   0.6644 -0.5569382 1.344485 
1 1 1   -2   14   34 o   5.5344   1.0442   32.877   10.900   28.648   21.480   34.343   12.650   5.3467   1.7463   5.7220   1.1454 -0.3752756 2.088376 
1 1 1   -2   14   35 o   6.0599   1.0081   40.786   11.150   30.820   21.964   44.246   12.942   5.5031   1.7632   6.6167   0.9780 -1.113622 2.016267 
1 1 1   -2   14   36 o   17.160   0.5199  296.179   17.789  328.157   25.550  266.097   24.781   18.063   0.7073   16.258   0.7621 1.804987 1.039739 
1 1 1   -2   14   37 o   12.984   0.7263  167.581   17.389  179.389   31.885  162.582   20.746   13.272   1.2012   12.697   0.8170 0.5752411 1.452696 
1 1 1   -2   14   38 o   20.119   0.6608  416.191   24.375  392.466   43.725  426.888   29.361   19.647   1.1128   20.591   0.7130 -0.9435406 1.321569 
1 1 1   -2   14   39 o   20.311   1.0088  419.061   40.979  419.061   40.979   0.0000   0.0000   20.311   1.0088  ?   ?       ?      ? 
1 1 1   -2   14   40 o   17.108   1.0439  298.089   35.717  298.089   35.717   0.0000   0.0000   17.108   1.0439  ?   ?       ?      ? 
1 1 1   -2   14   41 o   19.680   1.0007  394.767   39.387  394.767   39.387   0.0000   0.0000   19.680   1.0007  ?   ?       ?      ? 
1 1 1   -2   14   42 o   5.8886   1.4989   37.860   17.699   37.860   17.699   0.0000   0.0000   5.8886   1.4989  ?   ?       ?      ? 
1 1 1   -2   14   43 o   3.5418   1.4546   5.6011   16.520   5.6011   16.520   0.0000   0.0000   3.5418   1.4546  ?   ?       ?      ? 
1 1 1   -2   14   44 o   3.4803   0.9711   3.6187   11.191 -12.2028   16.256   17.873   15.430   2.7134   1.2578   4.2473   1.4799 -1.533916 1.942165 
1 1 1   -2   14   45 o   27.088   0.5321  748.686   28.803  788.100   40.877  709.818   40.593   27.809   0.7350   26.368   0.7697 1.441174 1.064266 
1 1 1   -2   14   46 o   11.532   0.8129  143.832   17.226  150.411   20.971  130.184   30.205   12.077   0.8683   10.987   1.3746 1.089807 1.625853 
1 1 1   -2   14   47 o   3.9821   1.0529   12.851   13.017   25.889   15.933 -13.3225   22.575   4.7751   1.4985   3.1890   1.4797 1.586061 2.105894 
1 1 1   -2   14   48 o   4.0793   1.0614   15.812   12.380   25.773   15.979   0.8504   19.582   4.7336   1.5025   3.4249   1.4995 1.308668 2.122770 
1 1 1   -2   14   49 o   13.136   0.7090  187.693   17.542  193.911   21.755  176.136   29.657   13.614   0.7990   12.658   1.1715 0.9563169 1.418001 
1 1 1   -2   14   50 o   2.6920   0.8878  -9.7010   11.489  -8.9927   14.787 -10.7797   18.249   2.5657   1.1929   2.8182   1.3152 -0.2524302 1.775559 
1 1 1   -2   15    1 o   37.395   0.6307  1448.36   40.614  1498.48   47.201  1305.42   79.711   38.698   0.6099   36.093   1.1043 2.605152 1.261480 
1 1 1   -2   15    2 o   11.230   0.5188  141.551   9.9366  161.732   11.902   95.124   18.052   12.715   0.4680   9.7460   0.9261 2.969014 1.037668 
1 1 1   -2   15    3 f   8.8348   0.5545   78.258   9.7745   80.277   13.481   76.021   14.193   8.9554   0.7527   8.7141   0.8144 0.2413683 1.108920 
1 1 1   -2   15    4 o   25.308   0.6079  641.181   30.724  639.676   42.309  642.860   44.689   25.277   0.8369   25.338   0.8819 -0.6120300E-01 1.215765 
1 1 1   -2   15    5 o   22.910   0.5926  525.665   27.099  528.839   37.233  522.089   39.515   22.984   0.8100   22.835   0.8652 0.1488800 1.185191 
1 1 1   -2   15    6 f   32.417   0.6855  1052.81   44.384  1060.33   61.336  1044.54   64.306   32.540   0.9425   32.294   0.9956 0.2458038 1.370948 
1 1 1   -2   15    7 o   69.129   1.1554  4800.03  159.670  4895.34  223.964  4701.51  227.698   69.832   1.6036   68.426   1.6638 1.406509 2.310807 
1 1 1   -2   15    8 o   70.016   1.1680  4923.17  163.510  4990.56  229.447  4853.64  233.070   70.507   1.6271   69.525   1.6762 0.9821625 2.336029 
1 1 1   -2   15    9 o   53.926   0.8236  2934.73   83.548  2851.44  144.297  2976.74  102.472   53.327   1.3529   54.524   0.9397 -1.197014 1.647271 
1 1 1   -2   15   10 o   32.389   0.5740  1067.90   32.452  1013.45   63.274  1087.33   37.802   31.812   0.9945   32.967   0.5733 -1.154989 1.147937 
1 1 1   -2   15   11 o   36.652   0.5862  1302.49   38.381  1438.43   74.882  1254.05   44.699   37.900   0.9879   35.403   0.6313 2.497822 1.172365 
1 1 1   -2   15   12 o   33.044   0.6001  1133.89   34.244  1011.54   66.735  1177.62   39.897   31.780   1.0500   34.308   0.5814 -2.528273 1.200200 
1 1 1   -2   15   13 o   42.437   0.6712  1820.61   49.729  1768.02   97.521  1839.09   57.809   42.005   1.1608   42.870   0.6742 -0.8652077 1.342440 
1 1 1   -2   15   14 o   56.164   0.8180  3201.69   79.758  3080.04  157.336  3243.76   92.527   55.405   1.4199   56.923   0.8127 -1.517754 1.636029 
1 1 1   -2   15   15 o   59.651   0.8511  3562.72  101.533   0.0000   0.0000  3562.72  101.533  ?   ?    59.651   0.8511      ?      ? 
1 1 1   -2   15   16 o   15.720   0.5194  247.221   16.329   0.0000   0.0000  247.221   16.329  ?   ?    15.720   0.5194      ?      ? 
1 1 1   -2   15   17 o   67.668   0.9434  4586.54  127.674   0.0000   0.0000  4586.54  127.674  ?   ?    67.668   0.9434      ?      ? 
1 1 1   -2   15   18 o   44.576   0.7543  2041.73   62.962  1844.40  107.483  2144.81   77.686   42.875   1.2535   46.277   0.8393 -3.402748 1.508535 
1 1 1   -2   15   19 o   54.927   0.8320  2964.54   87.421  3234.63  149.772  2824.96  107.664   56.764   1.3193   53.090   1.0140 3.674183 1.663915 
1 1 1   -2   15   20 o   19.055   0.5611  357.054   20.085  382.788   35.617  345.055   24.321   19.545   0.9112   18.566   0.6550 0.9790459 1.122147 
1 1 1   -2   15   21 o   32.778   0.5822  1044.85   33.680  1143.17   66.851  1011.41   38.990   33.768   0.9899   31.787   0.6133 1.980822 1.164455 
1 1 1   -2   15   22 o   22.078   0.5188  460.924   20.269  547.533   40.770  432.490   23.361   23.371   0.8722   20.786   0.5619 2.584969 1.037588 
1 1 1   -2   15   23 o   30.536   0.5737  912.926   30.895  981.451   61.138  889.427   35.803   31.270   0.9776   29.802   0.6007 1.467564 1.147387 
1 1 1   -2   15   24 o   18.777   0.5620  356.179   18.074  348.419   36.533  358.694   20.797   18.627   0.9806   18.927   0.5494 -0.2995090 1.124053 
1 1 1   -2   15   25 o   66.480   0.9343  4473.15  107.968  4429.01  213.872  4488.25  125.076   66.114   1.6175   66.846   0.9355 -0.7324066 1.868533 
1 1 1   -2   15   26 o   16.472   0.6117  274.558   19.174  265.728   32.300  279.363   23.827   16.254   0.9936   16.689   0.7138 -0.4349422 1.223427 
1 1 1   -2   15   27 o   4.7135   1.0801   21.089   10.981   24.095   19.804   19.755   13.195   5.0081   1.6784   4.4190   1.3599 0.5890756 2.160200 
1 1 1   -2   15   28 o   11.024   0.7015  124.349   14.555  116.132   24.824  128.654   17.967   10.729   1.1568   11.319   0.7937 -0.5897808 1.402915 
1 1 1   -2   15   29 o   14.030   0.6281  200.399   16.388  191.262   28.779  204.783   19.936   13.775   1.0446   14.285   0.6978 -0.5100594 1.256261 
1 1 1   -2   15   30 o   11.829   0.6791  144.337   14.762  132.368   26.192  149.910   17.871   11.442   1.1445   12.216   0.7315 -0.7741499 1.358298 
1 1 1   -2   15   31 o   30.371   0.6504  952.107   37.032  857.616   62.992  1002.01   45.778   29.152   1.0804   31.590   0.7246 -2.437365 1.300868 
1 1 1   -2   15   32 o   16.550   0.5720  272.906   16.698  281.670   32.695  269.813   19.422   16.704   0.9787   16.397   0.5922 0.3061504 1.143922 
1 1 1   -2   15   33 o   17.491   0.5868  315.083   17.919  293.702   34.723  322.844   20.921   17.046   1.0185   17.936   0.5832 -0.8904457 1.173685 
1 1 1   -2   15   34 o   6.7102   1.1209   47.147   14.875   60.379   22.334   36.597   19.942   7.5450   1.5324   5.8753   1.6365 1.669674 2.241896 
1 1 1   -2   15   35 o   16.322   0.7356  268.042   24.014  268.042   24.014   0.0000   0.0000   16.322   0.7356  ?   ?       ?      ? 
1 1 1   -2   15   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   15   37 o   17.414   1.1066  308.185   38.541  308.185   38.541   0.0000   0.0000   17.414   1.1066  ?   ?       ?      ? 
1 1 1   -2   15   38 o   20.865   1.0605  442.637   44.256  442.637   44.256   0.0000   0.0000   20.865   1.0605  ?   ?       ?      ? 
1 1 1   -2   15   39 f   32.899   1.0827  1102.82   71.242  1102.82   71.242   0.0000   0.0000   32.899   1.0827  ?   ?       ?      ? 
1 1 1   -2   15   40 o   25.686   1.0242  672.313   52.614  672.313   52.614   0.0000   0.0000   25.686   1.0242  ?   ?       ?      ? 
1 1 1   -2   15   41 o   15.956   0.5417  257.968   17.282  252.365   24.562  263.462   24.322   15.782   0.7782   16.131   0.7539 -0.3497143 1.083460 
1 1 1   -2   15   42 o   18.729   0.5304  355.788   19.863  353.182   28.302  358.318   27.884   18.658   0.7584   18.799   0.7416 -0.1410599 1.060771 
1 1 1   -2   15   43 o   12.418   0.6071  157.308   15.036  174.300   21.720  141.669   20.836   13.070   0.8309   11.767   0.8854 1.302647 1.214213 
1 1 1   -2   15   44 o   15.074   0.5637  232.106   16.857  271.525   24.290  195.479   23.414   16.329   0.7438   13.818   0.8472 2.511024 1.127360 
1 1 1   -2   15   45 o   5.0844   1.0471   28.811   11.292   27.442   16.674   29.970   15.347   4.9815   1.5280   5.1874   1.4322 -0.2058787 2.094270 
1 1 1   -2   15   46 o   11.532   0.7977  144.479   16.946  151.561   20.697  130.073   29.519   12.109   0.8546   10.955   1.3472 1.153300 1.595447 
1 1 1   -2   15   47 o   8.6263   0.9944   87.819   14.947   95.174   18.142   72.274   26.374   9.5114   0.9537   7.7412   1.7452 1.770147 1.988795 
1 1 1   -2   15   48 o   5.2684   1.4576   32.658   15.877   32.658   15.877   0.0000   0.0000   5.2684   1.4576  ?   ?       ?      ? 
1 1 1   -2   15   49 o   9.8924   0.7764  103.418   14.843   93.851   18.425  121.103   25.051   9.3440   0.9859   10.441   1.1997 -1.096862 1.552809 
1 1 1   -2   15   50 o   13.767   0.6823  205.408   18.057  204.895   22.687  206.292   29.825   13.897   0.8163   13.636   1.0936 0.2605410 1.364609 
1 1 1   -2   16    1 o   65.716   1.1004  4334.54  144.612  4382.27  203.893  4286.23  205.137   66.083   1.5427   65.350   1.5695 0.7321930 2.200762 
1 1 1   -2   16    2 o   52.654   0.9239  2780.14   97.267  2814.36  136.442  2744.76  138.699   52.986   1.2875   52.323   1.3254 0.6630898 1.847831 
1 1 1   -2   16    3 o   64.660   1.0892  4197.95  140.767  4305.40  197.503  4087.02  200.684   65.506   1.5075   63.814   1.5724 1.692219 2.178313 
1 1 1   -2   16    4 o   27.818   0.6339  774.622   35.214  772.402   48.477  777.102   51.239   27.777   0.8726   27.859   0.9196 -0.8266640E-01 1.267722 
1 1 1   -2   16    5 f   73.865   1.2158  5479.74  179.584  5479.17  252.002  5480.33  255.986   73.864   1.7059   73.867   1.7328 -0.2845764E-02 2.431545 
1 1 1   -2   16    6 o   75.359   1.2275  5730.08  183.171  4763.02  256.941  6729.44  261.197   68.838   1.8663   81.880   1.5950 -13.04165 2.455000 
1 1 1   -2   16    7 f   44.883   0.8440  2026.50   75.470  2171.38  104.984  1871.57  108.567   46.555   1.1275   43.212   1.2562 3.342930 1.688019 
1 1 1   -2   16    8 o   40.642   0.7846  1654.67   63.726  1655.03   88.417  1654.29   91.930   40.648   1.0876   40.636   1.1311 0.1196289E-01 1.569196 
1 1 1   -2   16    9 o   32.885   0.7071  1084.98   46.406  1122.61   64.277  1044.01   67.069   33.484   0.9598   32.287   1.0386 1.197014 1.414224 
1 1 1   -2   16   10 o   75.882   1.0107  5735.85  134.145  5855.54  265.544  5694.84  155.438   76.357   1.7388   75.407   1.0307 0.9497070 2.021342 
1 1 1   -2   16   11 f   53.550   0.7663  2849.69   72.125  2921.51  141.896  2824.67   83.751   53.979   1.3144   53.122   0.7883 0.8566818 1.532633 
1 1 1   -2   16   12 o   57.535   0.8254  3363.14   82.492  3225.85  162.460  3410.83   95.755   56.700   1.4326   58.370   0.8203 -1.669968 1.650833 
1 1 1   -2   16   13 o   66.806   0.9248  4476.24  107.816  4476.68  213.087  4476.08  124.996   66.760   1.5959   66.853   0.9349 -0.9276581E-01 1.849582 
1 1 1   -2   16   14 o   49.173   0.7167  2374.02   62.317  2525.72  122.523  2321.08   72.379   50.192   1.2205   48.154   0.7515 2.037762 1.433362 
1 1 1   -2   16   15 o   51.273   0.7645  2631.62   78.398   0.0000   0.0000  2631.62   78.398  ?   ?    51.273   0.7645      ?      ? 
1 1 1   -2   16   16 o   64.871   0.9130  4215.29  118.449   0.0000   0.0000  4215.29  118.449  ?   ?    64.871   0.9130      ?      ? 
1 1 1   -2   16   17 o   21.213   0.5291  450.263   22.446   0.0000   0.0000  450.263   22.446  ?   ?    21.213   0.5291      ?      ? 
1 1 1   -2   16   18 o   50.963   0.8217  2659.24   78.575  2444.70  134.277  2770.96   96.896   49.338   1.3608   52.588   0.9213 -3.249924 1.643310 
1 1 1   -2   16   19 f   26.196   0.5798  691.570   28.765  674.209   49.046  700.672   35.514   25.936   0.9455   26.455   0.6712 -0.5189934 1.159540 
1 1 1   -2   16   20 o   16.051   0.5739  253.960   17.004  268.722   31.068  247.647   20.316   16.373   0.9487   15.728   0.6459 0.6450891 1.147721 
1 1 1   -2   16   21 o   13.593   0.6147  186.202   15.117  182.997   28.090  187.509   17.935   13.503   1.0402   13.683   0.6554 -0.1805716 1.229398 
1 1 1   -2   16   22 o   47.342   0.7660  2239.71   68.752  2289.14  118.344  2214.53   84.468   47.701   1.2405   46.984   0.8989 0.7165413 1.531932 
1 1 1   -2   16   23 o   37.133   0.6324  1378.54   41.176  1394.48   81.006  1372.99   47.814   37.247   1.0874   37.020   0.6458 0.2265511 1.264725 
1 1 1   -2   16   24 o   9.8253   0.6505   92.865   10.835  104.749   22.997   89.474   12.284   10.202   1.1271   9.4489   0.6500 0.7528000 1.301090 
1 1 1   -2   16   25 o   31.709   0.5757  974.398   32.506  1086.33   63.866  935.263   37.764   32.869   0.9715   30.548   0.6181 2.321096 1.151473 
1 1 1   -2   16   26 o   12.122   0.6976  153.328   15.690  132.376   26.872  164.166   19.326   11.454   1.1730   12.789   0.7556 -1.334734 1.395279 
1 1 1   -2   16   27 o   12.468   0.6474  153.721   15.511  165.474   26.228  147.400   19.235   12.819   1.0230   12.116   0.7938 0.7038183 1.294843 
1 1 1   -2   16   28 o   5.1862   0.8475   32.123   11.208 -14.5038   20.021   53.404   13.525   3.0871   1.4183   7.2852   0.9283 -4.198185 1.695078 
1 1 1   -2   16   29 o   20.029   0.5967  408.228   22.573  389.015   38.450  418.331   27.883   19.645   0.9786   20.413   0.6830 -0.7685852 1.193391 
1 1 1   -2   16   30 o   10.959   0.6998  119.162   14.695  127.379   24.969  114.808   18.176   11.233   1.1114   10.685   0.8506 0.5476942 1.399548 
1 1 1   -2   16   31 o   17.121   0.6187  297.497   19.918  288.728   34.394  301.923   24.432   16.908   1.0171   17.334   0.7047 -0.4266434 1.237388 
1 1 1   -2   16   32 o   26.587   0.7285  711.631   38.651  668.771   52.607  761.903   56.975   25.723   1.0226   27.451   1.0378 -1.728317 1.456929 
1 1 1   -2   16   33 o   32.287   0.7717  1056.10   49.728  1057.48   68.194  1054.53   72.670   32.323   1.0549   32.250   1.1267 0.7232285E-01 1.543429 
1 1 1   -2   16   34 o   7.2547   1.2118   55.270   17.208   46.979   22.632   66.631   26.492   6.6227   1.7000   7.8868   1.7274 -1.264050 2.423615 
1 1 1   -2   16   35 o   2.9203   1.3026  -5.8622   15.451  -5.8622   15.451   0.0000   0.0000   2.9203   1.3026  ?   ?       ?      ? 
1 1 1   -2   16   36 o   11.723   1.2946  140.468   30.353  140.468   30.353   0.0000   0.0000   11.723   1.2946  ?   ?       ?      ? 
1 1 1   -2   16   37 o   15.821   0.7647  259.385   23.702  217.983   35.262  293.509   32.013   14.616   1.2063   17.027   0.9401 -2.411051 1.529326 
1 1 1   -2   16   38 o   29.905   0.7537  902.321   45.081   0.0000   0.0000  902.321   45.081  ?   ?    29.905   0.7537      ?      ? 
1 1 1   -2   16   39 o   19.448   0.6211  378.092   22.952  400.039   39.610  366.999   28.161   19.830   0.9988   19.067   0.7385 0.7626553 1.242122 
1 1 1   -2   16   40 o   13.208   0.6954  175.275   17.480  186.204   30.082  169.705   21.478   13.479   1.1159   12.938   0.8300 0.5405293 1.390754 
1 1 1   -2   16   41 o   12.283   0.6041  153.421   14.823  155.650   21.549  151.420   20.421   12.363   0.8715   12.203   0.8368 0.1605749 1.208150 
1 1 1   -2   16   42 o   8.2902   0.7884   72.271   12.817   58.952   18.662   84.161   17.633   7.5223   1.2404   9.0580   0.9733 -1.535735 1.576718 
1 1 1   -2   16   43 o   10.455   0.6608  111.905   13.739  129.553   20.071   96.345   18.846   11.240   0.8928   9.6705   0.9744 1.569945 1.321583 
1 1 1   -2   16   44 o   16.803   0.5353  288.318   17.944  313.851   25.554  263.480   25.204   17.550   0.7280   16.056   0.7849 1.494162 1.070553 
1 1 1   -2   16   45 o   13.406   0.5724  184.711   15.343  180.004   21.735  189.386   21.662   13.230   0.8214   13.581   0.7975 -0.3511438 1.144858 
1 1 1   -2   16   46 o   4.7314   1.1754   24.625   13.222   25.818   15.733   21.759   24.395   4.7657   1.4880   4.6972   1.8200 0.6844664E-01 2.350870 
1 1 1   -2   16   47 o   11.185   0.8804  137.386   17.063  138.337   19.859  134.705   33.346   11.507   0.8629   10.863   1.5348 0.6439686 1.760762 
1 1 1   -2   16   48 o   3.9912   1.1182   15.076   13.102   20.512   14.802  -4.5985   28.161   4.2522   1.4509   3.7301   1.7018 0.5220430 2.236380 
1 1 1   -2   16   49 o   2.9616   0.9465  -3.5158   11.608  -5.4131   14.756  -0.4364   18.799   2.6977   1.2313   3.2255   1.4379 -0.5277658 1.893031 
1 1 1   -2   17    1 o   56.072   1.3785  3152.76  154.594   0.0000   0.0000  3152.76  154.594  ?   ?    56.072   1.3785      ?      ? 
1 1 1   -2   17    2 o   24.221   0.8690  587.299   42.096   0.0000   0.0000  587.299   42.096  ?   ?    24.221   0.8690      ?      ? 
1 1 1   -2   17    3 o   71.052   1.1854  5075.75  168.191  5338.87  236.227  4805.23  239.524   72.931   1.6195   69.172   1.7314 3.759262 2.370756 
1 1 1   -2   17    4 o   88.208   1.4278  7829.50  251.750  8055.91  353.998  7597.82  358.095   89.509   1.9775   86.906   2.0602 2.602432 2.855675 
1 1 1   -2   17    5 o   46.607   0.8513  2177.25   79.290  2194.69  110.282  2158.59  114.082   46.802   1.1782   46.412   1.2290 0.3904419 1.702520 
1 1 1   -2   17    6 o   67.404   1.1286  4560.14  152.104  4585.06  213.064  4534.24  217.210   67.595   1.5760   67.213   1.6158 0.3816147 2.257164 
1 1 1   -2   17    7 o   43.031   0.8136  1856.99   69.931  1896.63   97.132  1814.34  100.762   43.511   1.1162   42.552   1.1840 0.9591827 1.627172 
1 1 1   -2   17    8 o   64.786   1.0933  4211.82  141.640  4167.83  198.221  4257.72  202.466   64.441   1.5380   65.130   1.5543 -0.6886673 2.186624 
1 1 1   -2   17    9 o   20.998   0.6092  440.913   25.541  432.303   34.988  450.734   37.369   20.780   0.8419   21.217   0.8806 -0.4371891 1.218305 
1 1 1   -2   17   10 o   48.402   0.8873  2350.54   85.822  2395.69  119.741  2302.84  123.068   48.883   1.2248   47.920   1.2841 0.9626923 1.774522 
1 1 1   -2   17   11 o   16.072   0.4695  242.779   13.270  291.835   27.018  227.183   15.234   17.074   0.7912   15.069   0.5055 2.004612 0.9389004 
1 1 1   -2   17   12 o   26.432   0.5231  695.692   24.472  707.109   47.528  691.573   28.546   26.573   0.8943   26.291   0.5429 0.2820930 1.046165 
1 1 1   -2   17   13 o   33.244   0.5840  1115.36   34.076  1088.00   66.364  1125.15   39.711   32.956   1.0069   33.533   0.5921 -0.5773888 1.168068 
1 1 1   -2   17   14 o   45.180   0.7053  2043.26   63.729   0.0000   0.0000  2043.26   63.729  ?   ?    45.180   0.7053      ?      ? 
1 1 1   -2   17   15 o   79.525   1.0729  6340.01  170.652   0.0000   0.0000  6340.01  170.652  ?   ?    79.525   1.0729      ?      ? 
1 1 1   -2   17   16 o   14.436   0.5213  208.523   15.051   0.0000   0.0000  208.523   15.051  ?   ?    14.436   0.5213      ?      ? 
1 1 1   -2   17   17 o   28.973   0.6949  840.401   40.269   0.0000   0.0000  840.401   40.269  ?   ?    28.973   0.6949      ?      ? 
1 1 1   -2   17   18 o   12.466   0.5944  166.886   13.266  128.921   23.367  184.942   16.115   11.339   1.0304   13.593   0.5928 -2.254335 1.188728 
1 1 1   -2   17   19 o   47.392   0.7554  2213.51   68.433  2386.59  117.179  2123.93   84.304   48.753   1.2018   46.031   0.9157 2.721485 1.510890 
1 1 1   -2   17   20 o   75.698   1.0143  5717.01  134.235  5890.33  266.321  5657.99  155.421   76.324   1.7447   75.072   1.0351 1.251595 2.028648 
1 1 1   -2   17   21 o   37.020   0.6316  1376.46   40.909  1371.62   80.469  1378.15   47.506   36.948   1.0890   37.093   0.6404 -0.1453133 1.263286 
1 1 1   -2   17   22 o   26.862   0.5471  699.032   26.022  776.415   51.545  672.564   30.146   27.811   0.9267   25.914   0.5816 1.896547 1.094118 
1 1 1   -2   17   23 o   10.853   0.6317  118.939   11.501  117.087   23.986  119.493   13.106   10.786   1.1119   10.921   0.6000 -0.1350937 1.263464 
1 1 1   -2   17   24 o   22.020   0.5401  472.962   20.900  515.134   41.707  458.822   24.151   22.640   0.9211   21.400   0.5643 1.239998 1.080186 
1 1 1   -2   17   25 o   21.035   0.5546  444.378   20.355  443.992   40.223  444.511   23.600   21.008   0.9573   21.062   0.5602 -0.5372238E-01 1.109211 
1 1 1   -2   17   26 o   29.172   0.6109  889.010   30.743  787.616   59.842  925.367   35.834   27.959   1.0702   30.385   0.5897 -2.425911 1.221862 
1 1 1   -2   17   27 o   16.668   0.6143  279.357   19.904  279.149   32.167  279.486   25.337   16.652   0.9658   16.683   0.7593 -0.3122139E-01 1.228593 
1 1 1   -2   17   28 o   12.232   0.6853  150.868   16.382  150.400   26.070  151.174   21.059   12.206   1.0679   12.258   0.8590 -0.5183887E-01 1.370552 
1 1 1   -2   17   29 o   14.687   0.7630  220.120   22.100  236.452   29.626  199.628   33.184   15.322   0.9668   14.053   1.1807 1.268344 1.526002 
1 1 1   -2   17   30 o   17.595   0.7319  312.887   25.673  314.954   34.986  310.474   37.789   17.666   0.9902   17.525   1.0782 0.1409283 1.463887 
1 1 1   -2   17   31 o   26.569   0.7274  712.418   38.565  697.502   52.562  729.809   56.758   26.276   1.0002   26.862   1.0565 -0.5859261 1.454809 
1 1 1   -2   17   32 o   15.408   0.7599  238.816   23.309  224.959   31.193  256.337   35.076   14.910   1.0460   15.906   1.1026 -0.9955215 1.519844 
1 1 1   -2   17   33 o   21.754   0.7270  478.750   31.491  477.900   42.571  479.776   46.798   21.744   0.9789   21.763   1.0752 -0.1876640E-01 1.454041 
1 1 1   -2   17   34 o   6.1146   0.9912   34.150   10.708   53.897   21.599   27.715   12.330   7.1096   1.5617   5.1197   1.2212 1.989858 1.982481 
1 1 1   -2   17   35 o   29.787   0.6632  900.980   36.754  887.278   64.975  907.427   44.570   29.558   1.0991   30.017   0.7424 -0.4592915 1.326360 
1 1 1   -2   17   36 o   17.963   0.6619  330.221   21.710  317.148   39.412  335.917   26.013   17.660   1.1159   18.265   0.7121 -0.6052074 1.323702 
1 1 1   -2   17   37 o   29.948   0.6642  906.079   37.117  917.777   65.707  900.597   44.981   30.017   1.0945   29.879   0.7527 0.1383495 1.328339 
1 1 1   -2   17   38 o   11.144   0.7729  130.402   15.918  116.344   27.673  137.352   19.459   10.636   1.3009   11.652   0.8350 -1.015540 1.545846 
1 1 1   -2   17   39 f   22.097   0.6215  495.835   26.053  493.965   44.465  496.812   32.150   22.014   1.0099   22.180   0.7248 -0.1652050 1.243065 
1 1 1   -2   17   40 o   31.108   0.6571  981.669   38.897  1004.58   66.368  969.683   48.006   31.291   1.0605   30.925   0.7762 0.3660107 1.314180 
1 1 1   -2   17   41 o   17.579   0.5327  313.370   18.699  337.641   26.792  290.318   26.111   18.248   0.7341   16.909   0.7721 1.339397 1.065389 
1 1 1   -2   17   42 o   7.1007   0.8982   53.821   12.445   50.772   17.958   56.639   17.261   6.8289   1.3626   7.3725   1.1707 -0.5435715 1.796408 
1 1 1   -2   17   43 o   3.8209   0.9991   9.0378   11.383  -6.3202   16.226   23.919   15.972   2.9242   1.3172   4.7177   1.5028 -1.793460 1.998289 
1 1 1   -2   17   44 o   4.4044   0.9399   15.741   11.224  -6.9315   15.646   39.777   16.110   2.8271   1.2815   5.9817   1.3753 -3.154630 1.879861 
1 1 1   -2   17   45 o   4.9963   1.0660   28.242   11.529   26.841   15.858   29.812   16.791   4.8781   1.4891   5.1145   1.5259 -0.2363896 2.132041 
1 1 1   -2   17   46 o   13.107   0.5955  179.036   15.567  182.149   21.354  175.506   22.741   13.250   0.8058   12.963   0.8771 0.2870941 1.191068 
1 1 1   -2   17   47 o   4.8935   1.2140   28.111   13.762   30.001   15.601   21.481   29.220   5.0480   1.4614   4.7390   1.9390 0.3090205 2.428093 
1 1 1   -2   17   48 o   7.0374   1.2093   55.044   14.947   47.011   17.094   81.127   30.803   6.3057   1.3926   7.7692   1.9774 -1.463521 2.418555 
1 1 1   -2   17   49 o   10.358   0.7555  113.445   15.257   96.436   19.140  143.090   25.268   9.3825   1.0200   11.333   1.1148 -1.950691 1.511021 
1 1 1   -2   18    1 o   6.7992   0.5183   42.311   6.7375   32.406   8.2199   62.590   11.761   5.6904   0.7223   7.9080   0.7436 -2.217637 1.036652 
1 1 1   -2   18    2 f   19.348   0.5188  385.499   18.649  406.271   22.871  344.290   32.214   20.151   0.5675   18.544   0.8686 1.606907 1.037519 
1 1 1   -2   18    3 o   55.333   1.3754  3070.85  152.213   0.0000   0.0000  3070.85  152.213  ?   ?    55.333   1.3754      ?      ? 
1 1 1   -2   18    4 o   57.883   1.4270  3361.37  165.195   0.0000   0.0000  3361.37  165.195  ?   ?    57.883   1.4270      ?      ? 
1 1 1   -2   18    5 o   35.357   1.0415  1252.32   73.649   0.0000   0.0000  1252.32   73.649  ?   ?    35.357   1.0415      ?      ? 
1 1 1   -2   18    6 o   36.191   1.0590  1312.27   76.656   0.0000   0.0000  1312.27   76.656  ?   ?    36.191   1.0590      ?      ? 
1 1 1   -2   18    7 o   35.756   1.0578  1280.94   75.645   0.0000   0.0000  1280.94   75.645  ?   ?    35.756   1.0578      ?      ? 
1 1 1   -2   18    8 o   37.853   0.7623  1440.00   57.530  1509.24   79.564  1364.14   83.282   38.813   1.0250   36.893   1.1287 1.920166 1.524626 
1 1 1   -2   18    9 o   15.326   0.6162  237.627   18.691  261.946   25.600  209.862   27.354   16.176   0.7913   14.475   0.9448 1.700560 1.232429 
1 1 1   -2   18   10 o   49.121   0.9015  2424.32   88.395  2531.52  123.121  2310.29  126.986   50.249   1.2251   47.993   1.3230 2.256210 1.803088 
1 1 1   -2   18   11 o   57.791   0.7883  3236.99   80.908  3587.84  159.443  3115.32   93.895   59.802   1.3331   55.779   0.8417 4.022804 1.576558 
1 1 1   -2   18   12 o   34.900   0.5793  1190.66   35.940  1282.98   70.288  1157.98   41.821   35.784   0.9821   34.016   0.6147 1.767639 1.158646 
1 1 1   -2   18   13 o   32.191   0.5857  1061.47   32.857  989.343   63.911  1087.38   38.308   31.419   1.0171   32.963   0.5811 -1.544687 1.171370 
1 1 1   -2   18   14 o   24.833   0.5394  617.064   26.789   0.0000   0.0000  617.064   26.789  ?   ?    24.833   0.5394      ?      ? 
1 1 1   -2   18   15 o   44.890   0.7048  2017.52   63.280   0.0000   0.0000  2017.52   63.280  ?   ?    44.890   0.7048      ?      ? 
1 1 1   -2   18   16 o   40.535   0.6661  1644.92   53.998   0.0000   0.0000  1644.92   53.998  ?   ?    40.535   0.6661      ?      ? 
1 1 1   -2   18   17 o   14.739   0.5466  222.168   14.989  204.773   26.062  230.765   18.322   14.294   0.9116   15.184   0.6033 -0.8895311 1.093203 
1 1 1   -2   18   18 o   35.097   0.6537  1251.88   43.355  1183.16   73.635  1288.34   53.638   34.332   1.0724   35.861   0.7479 -1.528236 1.307405 
1 1 1   -2   18   19 o   43.053   0.7125  1831.66   58.589  1958.12  100.295  1766.15   72.186   44.140   1.1361   41.965   0.8601 2.174862 1.424931 
1 1 1   -2   18   20 o   3.5691   0.9346   3.4421   6.7821   23.201   18.284   0.2897   7.3031   4.8982   1.6117   2.2399   0.9470 2.658256 1.869279 
1 1 1   -2   18   21 o   33.166   0.6039  1106.02   35.023  1098.98   68.893  1108.47   40.670   33.067   1.0417   33.265   0.6113 -0.1977959 1.207843 
1 1 1   -2   18   22 o   10.371   0.6865  119.895   11.678   87.171   23.038  131.211   13.548   9.2978   1.2389   11.444   0.5919 -2.146014 1.373058 
1 1 1   -2   18   23 o   28.855   0.5916  862.449   29.582  782.948   57.588  890.945   34.478   27.892   1.0323   29.819   0.5781 -1.926893 1.183206 
1 1 1   -2   18   24 o   19.417   0.5942  377.259   22.230  384.458   36.903  373.158   27.850   19.550   0.9438   19.284   0.7221 0.2658501 1.188369 
1 1 1   -2   18   25 o   21.765   0.6882  474.338   29.884  438.322   40.665  516.627   44.064   20.871   0.9742   22.659   0.9723 -1.788008 1.376396 
1 1 1   -2   18   26 o   20.862   0.6967  438.021   28.992  434.829   39.520  441.741   42.662   20.784   0.9507   20.939   1.0187 -0.1544209 1.393432 
1 1 1   -2   18   27 o   23.954   0.7134  579.165   34.068  584.925   46.485  572.481   50.075   24.091   0.9648   23.816   1.0513 0.2749233 1.426854 
1 1 1   -2   18   28 o   13.988   0.7567  195.858   21.076  181.373   28.219  214.131   31.695   13.410   1.0522   14.567   1.0879 -1.156476 1.513494 
1 1 1   -2   18   29 o   6.8322   1.1183   52.168   16.007   73.319   21.102   23.504   24.566   8.5018   1.2410   5.1625   1.8608 3.339369 2.236663 
1 1 1   -2   18   30 o   11.682   0.6941  141.356   15.107  127.575   26.002  148.377   18.561   11.218   1.1589   12.145   0.7641 -0.9265356 1.388141 
1 1 1   -2   18   31 o   10.140   0.7516  102.891   14.250  107.472   25.323  100.768   17.238   10.283   1.2313   9.9982   0.8621 0.2846146 1.503124 
1 1 1   -2   18   32 o   7.3553   0.9277   53.665   12.736   64.178   22.158   48.479   15.564   7.7966   1.4750   6.9140   1.1255 0.8826551 1.855423 
1 1 1   -2   18   33 o   21.955   0.6018  509.615   22.841  438.291   43.903  536.086   26.746   20.801   1.0553   23.109   0.5787 -2.307268 1.203540 
1 1 1   -2   18   34 o   9.8842   0.6501   99.771   12.713   86.696   18.469  111.545   17.527   9.2530   0.9980   10.515   0.8334 -1.262402 1.300216 
1 1 1   -2   18   35 o   21.066   0.7113  446.759   29.966   0.0000   0.0000  446.759   29.966  ?   ?    21.066   0.7113      ?      ? 
1 1 1   -2   18   36 o   18.062   0.6540  318.981   21.936  361.581   40.195  300.912   26.177   18.853   1.0660   17.271   0.7578 1.581335 1.307935 
1 1 1   -2   18   37 o   22.130   0.6606  505.959   26.960  471.937   47.708  521.920   32.678   21.509   1.1090   22.750   0.7182 -1.240784 1.321263 
1 1 1   -2   18   38 o   23.583   0.6159  552.511   28.010  606.199   47.127  523.188   34.829   24.414   0.9651   22.752   0.7654 1.662477 1.231800 
1 1 1   -2   18   39 o   13.140   0.7333  181.513   18.190  161.007   30.294  193.074   22.747   12.488   1.2129   13.792   0.8246 -1.303961 1.466654 
1 1 1   -2   18   40 o   23.277   0.5274  548.844   24.539  528.079   34.107  571.128   35.333   22.820   0.7473   23.734   0.7444 -0.9132175 1.054765 
1 1 1   -2   18   41 o   14.298   0.5869  209.019   16.740  218.898   23.257  198.396   24.116   14.662   0.7931   13.934   0.8654 0.7272968 1.173822 
1 1 1   -2   18   42 o   10.653   0.6727  116.763   14.300  106.421   19.940  127.714   20.519   10.158   0.9815   11.148   0.9203 -0.9904413 1.345492 
1 1 1   -2   18   43 o   5.6024   1.0449   34.665   11.967   27.705   16.253   42.908   17.686   5.0050   1.5030   6.1997   1.4519 -1.194704 2.089716 
1 1 1   -2   18   44 o   2.7141   0.8771  -8.7975   10.747 -14.1878   15.178  -3.3782   15.219   2.5062   1.1791   2.9219   1.2987 -0.4156380 1.754139 
1 1 1   -2   18   45 o   7.3961   0.8779   60.626   12.537   68.553   17.430   52.130   18.045   8.0184   1.0869   6.7739   1.3788 1.244463 1.755708 
1 1 1   -2   18   46 o   2.2638   0.7700 -19.0153   10.200 -22.1999   13.976 -15.3853   14.921   2.1176   1.0307   2.4101   1.1443 -0.2925019 1.540065 
1 1 1   -2   18   47 o   11.565   0.8746  140.254   17.402  132.028   19.873  167.300   36.035   11.166   0.8899   11.964   1.5060 -0.7979307 1.749266 
1 1 1   -2   18   48 o   11.149   0.9243  142.992   17.554  143.846   20.331  140.490   34.795   11.613   0.8754   10.685   1.6282 0.9278078 1.848602 
1 1 1   -2   19    1 o   48.051   0.7362  2364.21   60.648  2414.53   70.080  2214.09  121.042   49.116   0.7134   46.986   1.2881 2.130157 1.472438 
1 1 1   -2   19    2 o   13.361   0.4873  184.635   10.955  190.054   12.580  167.634   22.283   13.783   0.4563   12.939   0.8611 0.8445387 0.9745196 
1 1 1   -2   19    3 o   10.828   0.6105  118.041   13.140  130.676   18.372  104.811   18.799   11.425   0.8040   10.230   0.9188 1.194751 1.220950 
1 1 1   -2   19    4 o   55.590   0.9719  3102.54  107.969  3168.56  150.741  3032.98  154.719   56.202   1.3411   54.978   1.4071 1.224163 1.943812 
1 1 1   -2   19    5 o   9.5640   0.9219   91.604   17.634   0.0000   0.0000   91.604   17.634  ?   ?    9.5640   0.9219      ?      ? 
1 1 1   -2   19    6 o   4.2617   1.3392   17.978   12.721   0.0000   0.0000   17.978   12.721  ?   ?    4.2617   1.3392      ?      ? 
1 1 1   -2   19    7 o   49.002   1.2777  2408.06  125.217   0.0000   0.0000  2408.06  125.217  ?   ?    49.002   1.2777      ?      ? 
1 1 1   -2   19    8 o   73.363   1.7364  5412.41  254.771   0.0000   0.0000  5412.41  254.771  ?   ?    73.363   1.7364      ?      ? 
1 1 1   -2   19    9 o   27.474   0.9615  756.227   52.834   0.0000   0.0000  756.227   52.834  ?   ?    27.474   0.9615      ?      ? 
1 1 1   -2   19   10 o   8.7608   1.0613   76.937   18.596   0.0000   0.0000   76.937   18.596  ?   ?    8.7608   1.0613      ?      ? 
1 1 1   -2   19   11 o   40.601   1.1487  1653.20   93.275   0.0000   0.0000  1653.20   93.275  ?   ?    40.601   1.1487      ?      ? 
1 1 1   -2   19   12 o   19.980   0.5028  399.420   20.090   0.0000   0.0000  399.420   20.090  ?   ?    19.980   0.5028      ?      ? 
1 1 1   -2   19   13 o   54.429   0.8017  2967.12   87.269   0.0000   0.0000  2967.12   87.269  ?   ?    54.429   0.8017      ?      ? 
1 1 1   -2   19   14 o   9.9299   0.5274   98.673   10.475   0.0000   0.0000   98.673   10.475  ?   ?    9.9299   0.5274      ?      ? 
1 1 1   -2   19   15 o   14.779   0.5071  218.572   14.990   0.0000   0.0000  218.572   14.990  ?   ?    14.779   0.5071      ?      ? 
1 1 1   -2   19   16 o   17.219   0.6086  296.835   20.958   0.0000   0.0000  296.835   20.958  ?   ?    17.219   0.6086      ?      ? 
1 1 1   -2   19   17 o   43.082   0.7248  1866.40   59.326  1853.84  100.954  1873.03   73.322   42.944   1.1754   43.220   0.8482 -0.2753868 1.449516 
1 1 1   -2   19   18 o   27.640   0.5919  769.614   31.002  755.114   52.893  777.202   38.264   27.428   0.9642   27.852   0.6869 -0.4238529 1.183880 
1 1 1   -2   19   19 o   18.977   0.5637  361.473   20.158  360.182   34.915  362.118   24.688   18.943   0.9216   19.012   0.6493 -0.6876564E-01 1.127327 
1 1 1   -2   19   20 o   15.740   0.5820  245.948   17.538  257.619   29.731  239.720   21.720   16.016   0.9282   15.464   0.7023 0.5520887 1.163932 
1 1 1   -2   19   21 o   31.362   0.7352  988.599   46.072  967.651   63.506  1011.87   66.940   31.015   1.0238   31.710   1.0555 -0.6948757 1.470473 
1 1 1   -2   19   22 o   38.910   0.8070  1525.94   62.764  1517.31   87.141  1535.24   90.475   38.801   1.1229   39.019   1.1594 -0.2185974 1.614039 
1 1 1   -2   19   23 o   28.726   0.7160  830.327   41.077  820.735   56.454  841.119   59.880   28.555   0.9885   28.898   1.0361 -0.3431149 1.432006 
1 1 1   -2   19   24 o   6.7071   1.0528   45.335   15.112   16.104   20.563   79.660   22.283   4.5349   1.6909   8.8793   1.2548 -4.344377 2.105613 
1 1 1   -2   19   25 o   26.210   0.7080  690.126   37.030  663.989   50.380  720.841   54.614   25.675   0.9811   26.744   1.0210 -1.068655 1.416008 
1 1 1   -2   19   26 o   21.958   0.7030  484.149   30.794  458.766   41.761  514.398   45.590   21.333   0.9788   22.584   1.0094 -1.250713 1.406005 
1 1 1   -2   19   27 o   10.826   0.7206  122.971   14.710  101.819   24.058  135.603   18.591   10.035   1.1987   11.616   0.8002 -1.581216 1.441267 
1 1 1   -2   19   28 o   24.372   0.6061  591.380   28.586  624.569   47.342  572.335   35.862   24.885   0.9512   23.860   0.7515 1.025183 1.212267 
1 1 1   -2   19   29 o   19.426   0.6248  394.965   22.892  331.672   37.601  432.243   28.857   18.113   1.0380   20.739   0.6957 -2.626715 1.249556 
1 1 1   -2   19   30 o   15.199   0.6392  241.802   18.027  208.148   30.828  259.288   22.222   14.338   1.0751   16.061   0.6918 -1.722941 1.278418 
1 1 1   -2   19   31 o   10.510   0.7578  114.443   14.645  105.112   25.942  118.807   17.742   10.161   1.2766   10.860   0.8169 -0.6990099 1.515599 
1 1 1   -2   19   32 o   18.125   0.6815  331.601   24.686  343.037   35.790  321.224   34.093   18.421   0.9715   17.829   0.9561 0.5922565 1.363056 
1 1 1   -2   19   33 o   7.1382   0.9833   50.616   12.548   59.573   23.828   47.178   14.760   7.4574   1.6420   6.8191   1.0823 0.6382627 1.966601 
1 1 1   -2   19   34 f   7.3547   0.7900   55.089   11.507   54.245   17.456   55.737   15.302   7.2960   1.1962   7.4134   1.0321 -0.1173596 1.579918 
1 1 1   -2   19   35 o   6.6110   1.1481   39.733   14.101   69.660   27.038   28.552   16.527   8.0260   1.7350   5.1959   1.5042 2.830153 2.296218 
1 1 1   -2   19   36 o   12.258   0.8221  164.071   18.055  127.361   31.661  181.759   21.978   11.106   1.4255   13.410   0.8195 -2.304021 1.644229 
1 1 1   -2   19   37 o   3.9008   1.0537   9.1727   12.704 -12.8234   21.571   20.852   15.719   3.2522   1.4860   4.5493   1.4942 -1.297129 2.107338 
1 1 1   -2   19   38 o   20.170   0.6556  429.630   24.763  365.598   41.379  465.355   30.908   18.884   1.0956   21.456   0.7203 -2.571432 1.311168 
1 1 1   -2   19   39 o   17.860   0.6543  330.232   22.223  310.060   37.095  341.526   27.756   17.368   1.0679   18.352   0.7562 -0.9847584 1.308556 
1 1 1   -2   19   40 o   17.338   0.5463  305.528   18.941  304.469   26.517  306.630   27.066   17.310   0.7660   17.366   0.7793 -0.5645561E-01 1.092695 
1 1 1   -2   19   41 o   7.2347   0.9096   56.680   12.680   67.120   17.688   45.645   18.185   8.0388   1.1002   6.4305   1.4487 1.608309 1.819129 
1 1 1   -2   19   42 o   11.981   0.6187  148.042   14.739  165.576   20.800  130.361   20.887   12.716   0.8178   11.245   0.9287 1.470982 1.237492 
1 1 1   -2   19   43 o   6.5519   0.9210   46.691   11.827   38.006   16.390   56.126   17.083   5.8178   1.4209   7.2859   1.1723 -1.468050 1.842060 
1 1 1   -2   19   44 o   11.322   0.6405  134.993   14.348  149.374   19.723  118.830   20.910   12.010   0.8211   10.633   0.9832 1.376966 1.280999 
1 1 1   -2   19   45 o   11.650   0.6246  142.027   14.542  143.048   20.218  140.932   20.930   11.705   0.8637   11.596   0.9025 0.1094284 1.249171 
1 1 1   -2   19   46 o   4.2258   1.0338   19.229   11.102   27.626   15.638   10.697   15.764   4.8326   1.4794   3.6189   1.4444 1.213696 2.067594 
1 1 1   -2   19   47 o   7.7311   1.1563   77.019   15.122   80.330   17.311   66.356   31.068   8.6195   1.0042   6.8427   2.0832 1.776808 2.312644 
1 1 1   -2   20    1 o   67.037   0.9233  4509.53  107.199  4510.54  123.814  4506.51  214.235   67.106   0.9225   66.967   1.5996 0.1389771 1.846517 
1 1 1   -2   20    2 o   95.307   1.2889  9344.16  210.111  9542.87  242.595  8747.63  420.325   97.542   1.2435   93.071   2.2581 4.470642 2.577854 
1 1 1   -2   20    3 o   60.651   1.0412  3696.55  126.220  3778.20  176.658  3611.41  180.406   61.342   1.4400   59.961   1.5044 1.380394 2.082440 
1 1 1   -2   20    4 o   29.178   0.6706  857.277   38.932  916.021   53.680  792.088   56.548   30.242   0.8875   28.115   1.0057 2.126461 1.341282 
1 1 1   -2   20    5 o   26.589   0.6467  709.797   34.279  731.373   47.058  685.407   50.034   27.022   0.8707   26.155   0.9565 0.8672314 1.293448 
1 1 1   -2   20    6 o   32.506   0.7006  1061.10   45.398  1091.46   62.290  1026.71   66.302   33.006   0.9436   32.005   1.0358 1.000175 1.401175 
1 1 1   -2   20    7 o   7.3193   0.7974   55.519   11.167   63.492   15.229   46.249   16.421   7.9603   0.9566   6.6784   1.2760 1.281903 1.594735 
1 1 1   -2   20    8 f   40.310   0.7958  1635.37   63.908  1728.82   88.366  1532.89   92.538   41.527   1.0639   39.092   1.1836 2.435528 1.591503 
1 1 1   -2   20    9 o   39.101   0.7803  1536.46   60.864  1591.56   84.065  1475.76   88.236   39.844   1.0549   38.358   1.1502 1.486073 1.560699 
1 1 1   -2   20   10 o   39.336   1.1309  1552.12   88.968   0.0000   0.0000  1552.12   88.968  ?   ?    39.336   1.1309      ?      ? 
1 1 1   -2   20   11 o   69.170   1.6643  4818.11  230.245   0.0000   0.0000  4818.11  230.245  ?   ?    69.170   1.6643      ?      ? 
1 1 1   -2   20   12 o   38.161   1.1165  1460.97   85.211   0.0000   0.0000  1460.97   85.211  ?   ?    38.161   1.1165      ?      ? 
1 1 1   -2   20   13 o   52.502   0.7766  2760.97   81.549   0.0000   0.0000  2760.97   81.549  ?   ?    52.502   0.7766      ?      ? 
1 1 1   -2   20   14 o   39.156   0.6475  1535.25   50.705   0.0000   0.0000  1535.25   50.705  ?   ?    39.156   0.6475      ?      ? 
1 1 1   -2   20   15 o   65.848   0.9280  4350.07  122.209   0.0000   0.0000  4350.07  122.209  ?   ?    65.848   0.9280      ?      ? 
1 1 1   -2   20   16 o   15.566   0.9659  243.200   30.070   0.0000   0.0000  243.200   30.070  ?   ?    15.566   0.9659      ?      ? 
1 1 1   -2   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   20   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   20   19 o   21.592   0.6725  470.326   28.924  509.090   40.414  429.619   41.414   22.514   0.8976   20.671   1.0018 1.842884 1.345041 
1 1 1   -2   20   20 f   15.238   0.6773  233.592   20.626  238.067   28.828  228.897   29.524   15.389   0.9366   15.086   0.9785 0.3028946 1.354529 
1 1 1   -2   20   21 o   24.616   0.6913  608.169   33.972  584.712   46.379  635.325   49.903   24.108   0.9619   25.125   0.9931 -1.016775 1.382569 
1 1 1   -2   20   22 o   25.325   0.6967  643.208   35.222  605.340   48.097  687.002   51.724   24.525   0.9806   26.125   0.9899 -1.600334 1.393352 
1 1 1   -2   20   23 o   25.237   0.5692  654.159   25.010  610.099   48.698  669.943   29.147   24.619   0.9890   25.855   0.5637 -1.236731 1.138377 
1 1 1   -2   20   24 o   13.268   0.6027  183.536   13.542  164.702   27.172  189.760   15.620   12.777   1.0633   13.758   0.5677 -0.9809055 1.205367 
1 1 1   -2   20   25 o   10.901   0.6259  114.606   11.984  130.206   24.152  109.511   13.803   11.357   1.0633   10.446   0.6607 0.9114780 1.251853 
1 1 1   -2   20   26 o   13.298   0.6156  184.926   13.902  164.449   27.711  191.812   16.070   12.765   1.0854   13.831   0.5809 -1.066403 1.231119 
1 1 1   -2   20   27 f   34.423   0.6322  1212.55   37.912  1156.40   74.145  1232.42   44.116   33.808   1.0966   35.038   0.6295 -1.230110 1.264418 
1 1 1   -2   20   28 o   9.1689   0.8081   89.575   13.850   70.927   22.672  100.676   17.493   8.3432   1.3587   9.9946   0.8751 -1.651340 1.616122 
1 1 1   -2   20   29 o   26.016   0.6230  683.713   31.196  678.070   51.554  686.973   39.184   25.901   0.9952   26.130   0.7498 -0.2297077 1.246042 
1 1 1   -2   20   30 o   15.675   0.6347  243.770   19.284  264.441   31.967  231.945   24.178   16.174   0.9882   15.176   0.7966 0.9976215 1.269315 
1 1 1   -2   20   31 o   33.656   0.6688  1155.52   42.469  1110.11   72.608  1179.14   52.359   33.088   1.0972   34.223   0.7650 -1.134453 1.337541 
1 1 1   -2   20   32 o   14.480   0.6348  208.074   17.563  224.167   30.078  199.748   21.634   14.878   1.0108   14.082   0.7682 0.7963858 1.269586 
1 1 1   -2   20   33 o   11.270   0.5926  128.134   13.333  129.082   19.474  127.298   18.293   11.306   0.8612   11.233   0.8143 0.7255363E-01 1.185213 
1 1 1   -2   20   34 o   24.852   0.6480  631.619   29.742  608.435   52.972  642.292   35.942   24.455   1.0831   25.249   0.7117 -0.7940674 1.295989 
1 1 1   -2   20   35 o   22.443   0.6453  507.941   27.190  517.493   47.650  503.329   33.109   22.549   1.0566   22.337   0.7411 0.2113342 1.290596 
1 1 1   -2   20   36 o   11.156   0.8236  129.827   16.895  121.095   30.006  133.880   20.444   10.822   1.3863   11.491   0.8896 -0.6684141 1.647184 
1 1 1   -2   20   37 o   8.2433   0.9346   64.712   14.247  110.227   24.236   40.679   17.611   10.356   1.1702   6.1306   1.4577 4.225391 1.869242 
1 1 1   -2   20   38 o   9.2458   0.9259   94.509   15.395   76.099   25.587  104.957   19.275   8.3563   1.5891   10.135   0.9509 -1.778955 1.851851 
1 1 1   -2   20   39 o   13.479   0.6903  183.271   17.981  198.132   29.995  174.935   22.465   13.861   1.0820   13.098   0.8576 0.7625732 1.380638 
1 1 1   -2   20   40 o   25.852   0.5294  680.083   27.367  679.000   38.370  681.204   39.043   25.835   0.7426   25.870   0.7546 -0.3472519E-01 1.058724 
1 1 1   -2   20   41 o   10.592   0.6636  115.551   14.051  110.630   19.650  120.701   20.098   10.358   0.9486   10.826   0.9283 -0.4681263 1.327208 
1 1 1   -2   20   42 o   14.316   0.5688  210.726   16.242  219.525   22.508  201.165   23.462   14.644   0.7685   13.988   0.8387 0.6565952 1.137502 
1 1 1   -2   20   43 o   7.0488   0.8680   53.818   11.973   50.094   16.463   58.000   17.444   6.7296   1.2697   7.3680   1.1838 -0.6383634 1.735954 
1 1 1   -2   20   44 o   8.5424   0.7586   79.241   12.665   92.659   17.378   64.040   18.496   9.3969   0.9247   7.6879   1.2029 1.709007 1.517266 
1 1 1   -2   20   45 o   4.7989   1.0499   26.923   11.241   31.527   15.711   22.095   16.089   5.1743   1.4565   4.4234   1.5126 0.7508945 2.099891 
1 1 1   -2   20   46 f   2.6016   0.8465  -7.3223   10.163  -4.9569   13.932 -10.0129   14.859   2.6520   1.2049   2.5513   1.1893 0.1007361 1.693027 
1 1 1   -2   20   47 o   5.0780   1.1907   34.855   14.073   38.806   15.938   20.871   29.983   5.6376   1.4156   4.5183   1.9149 1.119265 2.381334 
1 1 1   -2   21    1 o   51.233   0.7859  2713.71   68.547  2792.79   79.126  2475.86  137.226   52.814   0.7491   49.652   1.3819 3.161633 1.571859 
1 1 1   -2   21    2 o   46.329   0.7155  2184.54   56.811  2216.83   65.522  2086.77  114.027   47.058   0.6962   45.601   1.2503 1.456463 1.431028 
1 1 1   -2   21    3 o   20.313   0.6036  415.542   24.382  443.552   33.531  384.115   35.517   21.046   0.7966   19.581   0.9070 1.464954 1.207144 
1 1 1   -2   21    4 o   48.255   0.8787  2337.26   84.740  2347.23  117.799  2326.56  121.993   48.365   1.2178   48.145   1.2669 0.2202339 1.757312 
1 1 1   -2   21    5 o   26.039   0.6583  687.416   33.880  767.061   46.479  597.115   49.491   27.673   0.8398   24.406   1.0139 3.266548 1.316529 
1 1 1   -2   21    6 o   31.461   0.6972  997.712   43.597  1059.81   59.689  926.704   63.829   32.521   0.9177   30.401   1.0498 2.120375 1.394355 
1 1 1   -2   21    7 o   61.285   1.0533  3777.99  129.034  3813.20  179.986  3740.75  185.083   61.585   1.4613   60.985   1.5175 0.6005974 2.106656 
1 1 1   -2   21    8 o   17.883   0.6091  322.829   21.594  343.735   29.285  297.918   31.968   18.525   0.7904   17.241   0.9271 1.283936 1.218273 
1 1 1   -2   21    9 o   20.097   0.6158  405.595   24.617  414.266   33.327  395.181   36.521   20.336   0.8194   19.857   0.9196 0.4784012 1.231681 
1 1 1   -2   21   10 o   37.466   0.7595  1407.83   56.830  1403.37   78.257  1412.80   82.662   37.406   1.0460   37.526   1.1014 -0.1193619 1.518988 
1 1 1   -2   21   11 o   60.592   1.0506  3697.25  127.251  3727.86  177.509  3664.89  182.515   60.858   1.4584   60.327   1.5127 0.5311203 2.101246 
1 1 1   -2   21   12 o   19.198   0.6243  368.259   23.922  348.368   32.614  391.424   35.196   18.639   0.8749   19.756   0.8907 -1.117304 1.248536 
1 1 1   -2   21   13 o   25.373   0.9597  646.068   48.700   0.0000   0.0000  646.068   48.700  ?   ?    25.373   0.9597      ?      ? 
1 1 1   -2   21   14 o   47.447   1.2741  2266.09  120.907   0.0000   0.0000  2266.09  120.907  ?   ?    47.447   1.2741      ?      ? 
1 1 1   -2   21   15 o   65.350   1.6043  4318.64  209.684   0.0000   0.0000  4318.64  209.684  ?   ?    65.350   1.6043      ?      ? 
1 1 1   -2   21   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   21   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   21   19 o   31.934   0.5968  1022.09   38.114   0.0000   0.0000  1022.09   38.114  ?   ?    31.934   0.5968      ?      ? 
1 1 1   -2   21   20 o   42.423   0.6883  1805.48   58.399   0.0000   0.0000  1805.48   58.399  ?   ?    42.423   0.6883      ?      ? 
1 1 1   -2   21   21 o   17.002   0.5487  289.633   18.658   0.0000   0.0000  289.633   18.658  ?   ?    17.002   0.5487      ?      ? 
1 1 1   -2   21   22 o   12.506   0.5807  156.772   14.523   0.0000   0.0000  156.772   14.523  ?   ?    12.506   0.5807      ?      ? 
1 1 1   -2   21   23 o   30.464   0.5972  930.806   36.387   0.0000   0.0000  930.806   36.387  ?   ?    30.464   0.5972      ?      ? 
1 1 1   -2   21   24 o   23.557   0.5634  556.333   26.542   0.0000   0.0000  556.333   26.542  ?   ?    23.557   0.5634      ?      ? 
1 1 1   -2   21   25 o   12.917   0.5870  169.024   13.203  165.275   26.018  170.324   15.323   12.801   1.0162   13.032   0.5879 -0.2308245 1.174007 
1 1 1   -2   21   26 o   2.6787   0.8563  -3.8725   8.1560 -10.2039   18.056  -2.2495   9.1417   3.0281   1.3742   2.3293   1.0221 0.6987996 1.712640 
1 1 1   -2   21   27 o   24.930   0.5889  650.215   25.317  577.369   49.307  676.295   29.502   23.897   1.0317   25.962   0.5682 -2.065308 1.177773 
1 1 1   -2   21   28 o   9.3911   0.7822   87.876   14.176   95.016   23.738   83.917   17.674   9.6683   1.2276   9.1139   0.9696 0.5543995 1.564338 
1 1 1   -2   21   29 o   7.7564   0.9437   66.609   13.282   49.279   21.763   76.896   16.767   6.7888   1.6245   8.7240   0.9609 -1.935119 1.887464 
1 1 1   -2   21   30 o   19.216   0.6235  372.647   23.126  372.320   38.034  372.839   29.130   19.186   0.9912   19.245   0.7568 -0.5869484E-01 1.247078 
1 1 1   -2   21   31 o   20.814   0.6173  444.202   24.165  416.619   41.309  458.553   29.796   20.280   1.0185   21.349   0.6978 -1.068966 1.234605 
1 1 1   -2   21   32 o   34.176   0.6746  1193.98   43.583  1144.85   74.176  1219.88   53.861   33.564   1.1050   34.788   0.7741 -1.224064 1.349162 
1 1 1   -2   21   33 o   16.092   0.7013  261.472   22.495  293.243   32.997  233.883   30.749   17.006   0.9701   15.178   1.0129 1.827881 1.402566 
1 1 1   -2   21   34 o   17.537   0.7154  310.044   25.090   0.0000   0.0000  310.044   25.090  ?   ?    17.537   0.7154      ?      ? 
1 1 1   -2   21   35 o   13.374   0.7515  188.675   18.286  166.446   32.561  198.915   22.100   12.720   1.2799   14.028   0.7878 -1.307706 1.502934 
1 1 1   -2   21   36 o   16.649   0.7693  280.440   25.614   0.0000   0.0000  280.440   25.614  ?   ?    16.649   0.7693      ?      ? 
1 1 1   -2   21   37 o   12.942   0.6994  170.034   17.435  176.453   29.054  166.421   21.795   13.094   1.1095   12.791   0.8520 0.3029032 1.398864 
1 1 1   -2   21   38 o   4.1681   1.1483   12.907   13.181   13.000   23.015   12.861   16.079   4.3855   1.7469   3.9506   1.4907 0.4349720 2.296515 
1 1 1   -2   21   39 o   15.789   0.5523  253.919   17.438  246.996   24.433  261.107   24.896   15.569   0.7847   16.010   0.7775 -0.4412708 1.104659 
1 1 1   -2   21   40 o   13.256   0.5891  179.853   15.615  179.602   21.892  180.112   22.279   13.249   0.8262   13.263   0.8399 -0.1376057E-01 1.178115 
1 1 1   -2   21   41 o   6.1588   0.9844   42.242   11.861   46.792   16.767   37.683   16.782   6.5192   1.3310   5.7985   1.4507 0.7206912 1.968784 
1 1 1   -2   21   42 o   3.0716   0.9306   1.0568   10.300   4.5729   14.344  -2.6863   14.800   3.2366   1.3448   2.9065   1.2868 0.3300238 1.861290 
1 1 1   -2   21   43 o   4.1231   0.9303   13.470   11.044   35.467   15.301 -10.4458   15.955   5.5597   1.3821   2.6865   1.2456 2.873182 1.860522 
1 1 1   -2   21   44 o   8.2047   0.7631   72.266   12.450   63.039   17.389   81.970   17.833   7.6353   1.1387   8.7740   1.0162 -1.138716 1.526212 
1 1 1   -2   21   45 f   14.614   0.5633  224.000   16.433  228.676   22.727  218.877   23.789   14.798   0.7679   14.431   0.8243 0.3670406 1.126538 
1 1 1   -2   21   46 o   3.8669   1.0192   15.554   10.777   21.391   15.367   9.9036   15.119   4.2611   1.4773   3.4727   1.4045 0.7884707 2.038393 
1 1 1   -2   22    1 o   52.889   0.8045  2882.37   72.554  2955.90   83.733  2660.81  145.345   54.327   0.7706   51.451   1.4125 2.875652 1.609015 
1 1 1   -2   22    2 o   60.256   0.8630  3678.46   89.484  3711.71  103.258  3578.17  179.327   60.867   0.8482   59.644   1.5033 1.223042 1.726099 
1 1 1   -2   22    3 o   3.8573   0.9165   13.958   8.4076   11.241   12.453   16.234   11.397   3.6708   1.3246   4.0438   1.2671 -0.3730335 1.833067 
1 1 1   -2   22    4 o   20.866   0.6042  435.833   25.167  430.150   34.466  442.325   36.835   20.721   0.8317   21.010   0.8766 -0.2891045 1.208332 
1 1 1   -2   22    5 f   22.074   0.6201  490.681   27.212  516.804   37.169  460.504   39.949   22.713   0.8182   21.434   0.9319 1.278543 1.240138 
1 1 1   -2   22    6 o   42.879   0.8234  1850.40   70.406  1929.04   97.332  1764.09  101.968   43.845   1.1100   41.914   1.2164 1.931103 1.646714 
1 1 1   -2   22    7 o   34.324   0.7228  1183.37   49.475  1203.23   67.800  1160.73   72.360   34.637   0.9787   34.010   1.0638 0.6262779 1.445530 
1 1 1   -2   22    8 o   10.955   0.6358  119.387   13.868  110.495   18.561  130.624   20.865   10.498   0.8840   11.413   0.9141 -0.9151964 1.271653 
1 1 1   -2   22    9 o   43.870   0.8343  1935.32   73.108  1949.79  101.025  1919.42  105.929   44.049   1.1467   43.692   1.2122 0.3569374 1.668677 
1 1 1   -2   22   10 o   35.051   0.7369  1234.46   51.543  1244.74   70.762  1222.83   75.229   35.212   1.0048   34.890   1.0781 0.3216553 1.473739 
1 1 1   -2   22   11 o   23.827   0.6531  574.626   30.828  618.579   41.909  522.800   45.508   24.836   0.8437   22.819   0.9971 2.016516 1.306198 
1 1 1   -2   22   12 o   17.056   0.9190  291.953   31.350   0.0000   0.0000  291.953   31.350  ?   ?    17.056   0.9190      ?      ? 
1 1 1   -2   22   13 o   23.351   0.9470  547.485   44.226   0.0000   0.0000  547.485   44.226  ?   ?    23.351   0.9470      ?      ? 
1 1 1   -2   22   14 o   17.372   0.9318  303.094   32.374   0.0000   0.0000  303.094   32.374  ?   ?    17.372   0.9318      ?      ? 
1 1 1   -2   22   15 o   23.486   0.5497  555.114   24.331  548.366   42.043  558.512   29.834   23.365   0.8997   23.607   0.6319 -0.2417126 1.099425 
1 1 1   -2   22   16 o   33.097   0.6239  1105.34   39.020  1085.24   66.949  1115.69   48.019   32.842   1.0193   33.351   0.7199 -0.5085297 1.247851 
1 1 1   -2   22   17 o   24.207   0.5597  583.703   25.694  602.752   44.323  574.061   31.533   24.488   0.9050   23.927   0.6590 0.5608921 1.119486 
1 1 1   -2   22   18 o   31.376   0.5738  977.587   31.778  1012.84   62.247  965.160   36.956   31.723   0.9811   31.030   0.5955 0.6925449 1.147689 
1 1 1   -2   22   19 o   28.609   0.5857  852.612   28.828  761.789   56.470  884.625   33.526   27.505   1.0265   29.712   0.5642 -2.206131 1.171352 
1 1 1   -2   22   20 f   52.496   0.7918  2813.88   72.259  2709.83  142.095  2850.17   83.920   51.719   1.3737   53.273   0.7877 -1.553810 1.583519 
1 1 1   -2   22   21 o   8.6883   0.7349   80.575   11.244   66.407   20.742   86.473   13.381   8.0966   1.2809   9.2800   0.7210 -1.183375 1.469858 
1 1 1   -2   22   22 o   31.748   0.7343  1012.50   46.628   0.0000   0.0000  1012.50   46.628  ?   ?    31.748   0.7343      ?      ? 
1 1 1   -2   22   23 o   34.150   0.6252  1169.74   42.704   0.0000   0.0000  1169.74   42.704  ?   ?    34.150   0.6252      ?      ? 
1 1 1   -2   22   24 o   15.402   0.5691  237.927   17.529   0.0000   0.0000  237.927   17.529  ?   ?    15.402   0.5691      ?      ? 
1 1 1   -2   22   25 o   21.164   0.5599  449.318   23.698   0.0000   0.0000  449.318   23.698  ?   ?    21.164   0.5599      ?      ? 
1 1 1   -2   22   26 o   30.304   0.6060  921.881   36.728   0.0000   0.0000  921.881   36.728  ?   ?    30.304   0.6060      ?      ? 
1 1 1   -2   22   27 o   30.745   0.6113  949.143   37.586   0.0000   0.0000  949.143   37.586  ?   ?    30.745   0.6113      ?      ? 
1 1 1   -2   22   28 o   12.480   0.6230  156.434   15.551   0.0000   0.0000  156.434   15.551  ?   ?    12.480   0.6230      ?      ? 
1 1 1   -2   22   29 o   10.474   0.9111  110.770   19.086   0.0000   0.0000  110.770   19.086  ?   ?    10.474   0.9111      ?      ? 
1 1 1   -2   22   30 o   4.1456   1.4625   15.643   15.097   0.0000   0.0000   15.643   15.097  ?   ?    4.1456   1.4625      ?      ? 
1 1 1   -2   22   31 o   32.361   1.1450  1065.58   74.110   0.0000   0.0000  1065.58   74.110  ?   ?    32.361   1.1450      ?      ? 
1 1 1   -2   22   32 o   20.356   0.6821  421.843   27.653  391.691   39.954  449.569   38.313   19.640   1.0172   21.073   0.9091 -1.433414 1.364201 
1 1 1   -2   22   33 o   12.642   0.8190  164.806   20.109  156.133   32.053  170.436   25.823   12.330   1.2998   12.953   0.9968 -0.6225996 1.637986 
1 1 1   -2   22   34 o   30.984   0.6784  983.999   39.056  951.976   68.841  999.199   47.428   30.515   1.1280   31.453   0.7539 -0.9386368 1.356756 
1 1 1   -2   22   35 o   4.9487   1.3712   26.188   14.040   0.0000   0.0000   26.188   14.040  ?   ?    4.9487   1.3712      ?      ? 
1 1 1   -2   22   36 o   15.750   0.6368  249.054   19.129  265.374   32.793  240.637   23.550   16.094   1.0188   15.406   0.7643 0.6875696 1.273607 
1 1 1   -2   22   37 o   7.7494   0.9501   62.355   13.578   68.396   23.738   59.418   16.554   7.9074   1.5564   7.5915   1.0903 0.3158817 1.900297 
1 1 1   -2   22   38 o   19.683   0.6331  403.884   23.390  375.448   39.958  418.708   28.850   19.059   1.0483   20.306   0.7104 -1.247351 1.266292 
1 1 1   -2   22   39 o   8.7593   0.7180   79.102   12.505   91.567   18.226   68.014   17.189   9.4228   0.9671   8.0959   1.0616 1.326927 1.436080 
1 1 1   -2   22   40 o   10.082   0.6551  105.703   13.101   97.265   19.281  112.940   17.856   9.6813   0.9958   10.484   0.8516 -0.8023338 1.310265 
1 1 1   -2   22   41 o   13.626   0.5662  191.089   15.422  185.193   21.918  196.872   21.705   13.410   0.8172   13.842   0.7840 -0.4323597 1.132485 
1 1 1   -2   22   42 o   4.7882   1.0326   26.317   10.795   24.263   16.288   27.927   14.417   4.6374   1.5209   4.9391   1.3970 -0.3016486 2.065138 
1 1 1   -2   22   43 o   12.996   0.5787  175.947   14.991  193.733   21.355  158.668   21.049   13.666   0.7813   12.325   0.8539 1.341464 1.157413 
1 1 1   -2   22   44 f   5.8628   0.9562   39.932   11.118   51.556   16.257   29.717   15.239   6.7280   1.2543   4.9976   1.4437 1.730431 1.912440 
1 1 1   -2   22   45 o   2.9801   0.9025   2.9218   9.6069   0.9387   14.213   4.5898   13.036   2.9312   1.2806   3.0289   1.2720 -0.9767652E-01 1.804937 
1 1 1   -2   23    1 o   37.016   0.6352  1397.80   40.217  1420.56   46.364  1328.63   80.828   37.664   0.6155   36.368   1.1113 1.296341 1.270325 
1 1 1   -2   23    2 o   51.988   0.7593  2688.66   68.481  2663.07   78.975  2766.18  137.484   51.549   0.7660   52.427   1.3112 -0.8782921 1.518559 
1 1 1   -2   23    3 o   7.5733   0.7069   57.590   10.703   59.032   15.091   56.130   15.182   7.6692   0.9839   7.4774   1.0152 0.1918249 1.413753 
1 1 1   -2   23    4 o   12.918   0.6037  167.349   15.580  167.312   21.527  167.389   22.578   12.918   0.8332   12.919   0.8738 -0.1264572E-02 1.207431 
1 1 1   -2   23    5 o   43.854   0.8383  1939.71   73.283  2039.40  101.406  1830.74  106.022   45.049   1.1255   42.659   1.2427 2.389652 1.676617 
1 1 1   -2   23    6 o   27.880   0.6738  786.706   37.244  853.889   50.947  709.594   54.582   29.177   0.8731   26.583   1.0266 2.594620 1.347678 
1 1 1   -2   23    7 o   18.640   0.8036  348.370   29.958  348.370   29.958   0.0000   0.0000   18.640   0.8036  ?   ?       ?      ? 
1 1 1   -2   23    8 o   5.9693   0.8871   37.139   10.224   36.457   13.871   37.951   15.131   5.9130   1.2136   6.0255   1.2942 -0.1125021 1.774145 
1 1 1   -2   23    9 o   44.410   0.8447  1986.75   74.893  2024.31  103.432  1945.35  108.586   44.862   1.1528   43.959   1.2351 0.9025192 1.689476 
1 1 1   -2   23   10 f   28.548   0.6727  817.967   38.296  812.581   52.140  824.276   56.431   28.450   0.9163   28.646   0.9850 -0.1953278 1.345316 
1 1 1   -2   23   11 o   17.785   0.6287  319.996   22.161  341.358   30.062  294.572   32.797   18.445   0.8149   17.124   0.9577 1.321421 1.257445 
1 1 1   -2   23   12 o   34.022   1.0656  1164.59   72.504   0.0000   0.0000  1164.59   72.504  ?   ?    34.022   1.0656      ?      ? 
1 1 1   -2   23   13 o   11.830   0.9766  140.708   23.106   0.0000   0.0000  140.708   23.106  ?   ?    11.830   0.9766      ?      ? 
1 1 1   -2   23   14 o   39.317   1.1485  1558.19   90.309   0.0000   0.0000  1558.19   90.309  ?   ?    39.317   1.1485      ?      ? 
1 1 1   -2   23   15 o   45.151   0.7298  2043.12   62.586  2083.34  107.248  2022.35   77.070   45.439   1.1801   44.863   0.8589 0.5756226 1.459620 
1 1 1   -2   23   16 o   14.767   0.5324  215.682   14.602  227.543   26.362  210.432   17.539   15.046   0.8761   14.488   0.6053 0.5572615 1.064829 
1 1 1   -2   23   17 o   27.161   0.5887  751.123   29.989  711.473   51.726  771.197   36.805   26.591   0.9726   27.730   0.6636 -1.139385 1.177460 
1 1 1   -2   23   18 o   19.732   0.5071  381.169   17.539  410.637   35.045  371.322   20.259   20.212   0.8670   19.251   0.5262 0.9605522 1.014133 
1 1 1   -2   23   19 o   10.361   0.6009  108.907   10.261  106.266   21.875  109.651   11.619   10.263   1.0657   10.459   0.5555 -0.1955929 1.201761 
1 1 1   -2   23   20 o   18.390   0.5206  330.941   16.879  358.438   33.462  321.556   19.549   18.870   0.8866   17.910   0.5458 0.9605255 1.041148 
1 1 1   -2   23   21 o   31.177   0.5823  970.560   32.062  991.258   62.519  963.173   37.347   31.363   0.9967   30.991   0.6026 0.3717098 1.164685 
1 1 1   -2   23   22 o   13.894   0.5372  183.284   13.210  217.182   26.537  172.116   15.232   14.687   0.9034   13.101   0.5813 1.586119 1.074310 
1 1 1   -2   23   23 o   21.350   0.5572  470.272   20.705  434.876   40.232  483.024   24.148   20.756   0.9692   21.945   0.5502 -1.188248 1.114448 
1 1 1   -2   23   24 o   12.587   0.6286  170.764   13.311  138.931   26.202  181.837   15.453   11.712   1.1186   13.462   0.5740 -1.750133 1.257275 
1 1 1   -2   23   25 o   22.684   0.5735  535.808   22.554  482.491   43.752  555.104   26.321   21.847   1.0013   23.521   0.5595 -1.673399 1.147029 
1 1 1   -2   23   26 o   16.043   0.5596  258.178   15.931  261.365   30.758  257.010   18.624   16.085   0.9561   16.002   0.5820 0.8393288E-01 1.119261 
1 1 1   -2   23   27 o   24.268   0.5688  595.898   24.260  587.793   47.231  598.803   28.275   24.112   0.9794   24.424   0.5788 -0.3112488 1.137664 
1 1 1   -2   23   28 o   15.376   0.5790  235.707   15.558  243.704   30.910  232.993   18.005   15.520   0.9958   15.233   0.5910 0.2872934 1.158000 
1 1 1   -2   23   29 o   19.570   0.7454  385.778   29.174   0.0000   0.0000  385.778   29.174  ?   ?    19.570   0.7454      ?      ? 
1 1 1   -2   23   30 o   10.924   0.9126  120.682   19.939   0.0000   0.0000  120.682   19.939  ?   ?    10.924   0.9126      ?      ? 
1 1 1   -2   23   31 o   10.525   1.2464  113.405   26.237   0.0000   0.0000  113.405   26.237  ?   ?    10.525   1.2464      ?      ? 
1 1 1   -2   23   32 o   9.3144   1.1510   88.609   21.441   0.0000   0.0000   88.609   21.441  ?   ?    9.3144   1.1510      ?      ? 
1 1 1   -2   23   33 o   15.062   0.9611  230.594   28.952   0.0000   0.0000  230.594   28.952  ?   ?    15.062   0.9611      ?      ? 
1 1 1   -2   23   34 o   21.803   0.9532  484.074   41.566   0.0000   0.0000  484.074   41.566  ?   ?    21.803   0.9532      ?      ? 
1 1 1   -2   23   35 o   10.830   0.8282  119.191   17.939   0.0000   0.0000  119.191   17.939  ?   ?    10.830   0.8282      ?      ? 
1 1 1   -2   23   36 o   10.402   0.8450  110.212   17.578   0.0000   0.0000  110.212   17.578  ?   ?    10.402   0.8450      ?      ? 
1 1 1   -2   23   37 o   21.288   0.7145  460.239   30.420   0.0000   0.0000  460.239   30.420  ?   ?    21.288   0.7145      ?      ? 
1 1 1   -2   23   38 o   23.280   0.7209  551.333   33.565   0.0000   0.0000  551.333   33.565  ?   ?    23.280   0.7209      ?      ? 
1 1 1   -2   23   39 o   20.094   0.7166  411.569   28.799   0.0000   0.0000  411.569   28.799  ?   ?    20.094   0.7166      ?      ? 
1 1 1   -2   23   40 o   9.6972   0.6492   97.146   12.566  103.886   18.476   91.344   17.142   10.007   0.9231   9.3873   0.9130 0.6198540 1.298398 
1 1 1   -2   23   41 o   14.395   0.5419  213.734   15.588  226.455   22.367  201.723   21.735   14.817   0.7548   13.972   0.7778 0.8456984 1.083812 
1 1 1   -2   23   42 o   9.5857   0.6602   98.353   12.406   81.861   18.242  112.546   16.923   8.7673   1.0403   10.404   0.8133 -1.636839 1.320480 
1 1 1   -2   23   43 o   4.7968   0.9687   25.421   10.295   39.942   15.557   14.107   13.732   5.8534   1.3555   3.7403   1.3843 2.113097 1.937469 
1 1 1   -2   23   44 o   5.1888   0.9516   30.963   10.528   47.380   15.695   17.533   14.196   6.4000   1.2710   3.9777   1.4166 2.422265 1.903147 
1 1 1   -2   24    1 o   28.481   0.5463  812.256   31.120  812.256   31.120   0.0000   0.0000   28.481   0.5463  ?   ?       ?      ? 
1 1 1   -2   24    2 o   9.6162   0.5213   85.400   8.3092   80.248   9.2879  106.055   18.596   8.9528   0.5187   10.280   0.9045 -1.326857 1.042695 
1 1 1   -2   24    3 o   43.151   0.8226  1872.74   70.937  1859.12   98.225  1887.59  102.555   42.991   1.1424   43.310   1.1840 -0.3185005 1.645240 
1 1 1   -2   24    4 o   31.266   0.6965  983.487   43.411  1002.88   59.369  961.208   63.639   31.604   0.9393   30.928   1.0288 0.6759949 1.393086 
1 1 1   -2   24    5 o   36.678   0.7425  1347.40   54.364  1251.18   74.445  1457.33   79.575   35.279   1.0551   38.077   1.0449 -2.797546 1.484939 
1 1 1   -2   24    6 f   40.109   0.7998  1625.86   63.857  1721.10   87.949  1519.68   92.866   41.372   1.0629   38.847   1.1953 2.524574 1.599529 
1 1 1   -2   24    7 o   42.347   0.8156  1805.75   68.971  1809.68   95.005  1801.38  100.287   42.404   1.1202   42.290   1.1857 0.1136055 1.631201 
1 1 1   -2   24    8 o   13.798   0.6082  190.849   16.651  188.771   22.139  193.554   25.266   13.715   0.8071   13.881   0.9100 -0.1660814 1.216381 
1 1 1   -2   24    9 o   16.336   0.6083  268.125   19.739  269.286   26.454  266.667   29.648   16.380   0.8075   16.292   0.9099 0.8790970E-01 1.216549 
1 1 1   -2   24   10 o   21.329   0.6245  456.414   26.524  450.756   35.781  463.316   39.520   21.187   0.8444   21.472   0.9203 -0.2847557 1.248973 
1 1 1   -2   24   11 o   45.086   0.8581  2052.57   77.254  2081.47  106.769  2020.81  111.919   45.431   1.1751   44.740   1.2508 0.6917877 1.716159 
1 1 1   -2   24   12 o   16.066   0.9279  259.558   29.815   0.0000   0.0000  259.558   29.815  ?   ?    16.066   0.9279      ?      ? 
1 1 1   -2   24   13 o   25.150   0.9660  636.491   48.587   0.0000   0.0000  636.491   48.587  ?   ?    25.150   0.9660      ?      ? 
1 1 1   -2   24   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   24   15 o   37.179   1.0625  1392.58   79.005  1392.58   79.005   0.0000   0.0000   37.179   1.0625  ?   ?       ?      ? 
1 1 1   -2   24   16 o   66.677   0.9695  4451.81  122.974  4679.00  211.425  4335.65  151.177   67.819   1.5587   65.536   1.1534 2.282944 1.939074 
1 1 1   -2   24   17 o   21.827   0.5518  477.642   22.481  481.739   39.778  475.719   27.250   21.877   0.9091   21.777   0.6257 0.9988022E-01 1.103608 
1 1 1   -2   24   18 f   12.440   0.5493  151.939   11.499  162.246   24.349  148.980   13.046   12.688   0.9595   12.191   0.5351 0.4973793 1.098588 
1 1 1   -2   24   19 o   17.885   0.5125  311.732   16.169  341.383   32.116  301.665   18.713   18.422   0.8717   17.349   0.5393 1.072971 1.025042 
1 1 1   -2   24   20 o   9.5215   0.6714   99.371   10.243   77.830   21.337  105.822   11.677   8.7695   1.2166   10.273   0.5683 -1.504013 1.342757 
1 1 1   -2   24   21 o   7.1783   0.8218   58.734   9.0562   43.972   19.097   63.017   10.286   6.4347   1.5099   7.9220   0.6492 -1.487340 1.643574 
1 1 1   -2   24   22 o   17.464   0.5581  318.388   16.650  284.677   32.953  329.944   19.294   16.790   0.9813   18.138   0.5319 -1.347933 1.116163 
1 1 1   -2   24   23 o   17.178   0.5664  311.109   16.586  269.926   32.642  325.442   19.257   16.343   0.9986   18.013   0.5345 -1.669718 1.132705 
1 1 1   -2   24   24 o   23.505   0.5566  560.109   22.897  548.162   44.779  564.338   26.643   23.295   0.9611   23.715   0.5617 -0.4197464 1.113257 
1 1 1   -2   24   25 o   13.214   0.6008  179.975   13.652  168.247   27.077  183.973   15.809   12.891   1.0502   13.538   0.5839 -0.6464624 1.201591 
1 1 1   -2   24   26 o   22.115   0.5804  512.982   22.147  452.548   43.014  534.782   25.834   21.147   1.0170   23.083   0.5596 -1.936789 1.160817 
1 1 1   -2   24   27 o   15.307   0.5930  241.301   15.747  226.172   30.839  246.638   18.315   14.942   1.0319   15.672   0.5843 -0.7301025 1.185900 
1 1 1   -2   24   28 o   8.8070   0.7131   67.098   11.258  107.026   23.083   54.638   12.895   10.260   1.1250   7.3544   0.8767 2.905314 1.426223 
1 1 1   -2   24   29 o   28.369   0.5917  813.185   29.545  811.448   57.531  813.807   34.432   28.284   1.0170   28.455   0.6050 -0.1714764 1.183401 
1 1 1   -2   24   30 o   13.605   0.5779  186.177   15.689  173.316   21.359  201.248   23.121   13.098   0.8154   14.113   0.8191 -1.015356 1.155763 
1 1 1   -2   24   31 o   9.4219   0.8217   83.004   14.764   65.686   17.898  119.885   26.119   8.0231   1.1154   10.821   1.2069 -2.797441 1.643383 
1 1 1   -2   24   32 o   15.388   0.6022  239.176   18.117  236.543   23.234  243.262   28.940   15.301   0.7592   15.475   0.9350 -0.1746740 1.204460 
1 1 1   -2   24   33 o   9.5358   0.9064   93.893   16.828   94.641   27.094   93.423   21.471   9.5306   1.4214   9.5410   1.1252 -0.1043034E-01 1.812854 
1 1 1   -2   24   34 o   16.269   0.7453  273.299   23.746  263.451   37.174  280.087   30.863   15.974   1.1636   16.564   0.9316 -0.5905256 1.490597 
1 1 1   -2   24   35 o   15.176   0.6530  242.529   18.259  216.139   31.886  255.404   22.272   14.472   1.1016   15.879   0.7013 -1.406650 1.305917 
1 1 1   -2   24   36 o   12.945   0.6569  165.590   16.062  191.658   28.559  153.530   19.425   13.616   1.0487   12.273   0.7913 1.342873 1.313770 
1 1 1   -2   24   37 o   4.7268   1.3716   24.340   13.727   0.0000   0.0000   24.340   13.727  ?   ?    4.7268   1.3716      ?      ? 
1 1 1   -2   24   38 f   13.690   0.7431  191.316   20.345   0.0000   0.0000  191.316   20.345  ?   ?    13.690   0.7431      ?      ? 
1 1 1   -2   24   39 o   17.727   0.7171  321.296   25.425   0.0000   0.0000  321.296   25.425  ?   ?    17.727   0.7171      ?      ? 
1 1 1   -2   24   40 o   7.9443   0.9688   66.353   15.393   0.0000   0.0000   66.353   15.393  ?   ?    7.9443   0.9688      ?      ? 
1 1 1   -2   24   41 o   14.707   0.7405  223.346   21.781   0.0000   0.0000  223.346   21.781  ?   ?    14.707   0.7405      ?      ? 
1 1 1   -2   24   42 o   4.2394   1.3638   20.451   13.131   0.0000   0.0000   20.451   13.131  ?   ?    4.2394   1.3638      ?      ? 
1 1 1   -2   24   43 o   3.2603   1.3093   8.1423   13.039   0.0000   0.0000   8.1423   13.039  ?   ?    3.2603   1.3093      ?      ? 
1 1 1   -2   24   44 o   4.8606   1.3562   28.592   13.684   0.0000   0.0000   28.592   13.684  ?   ?    4.8606   1.3562      ?      ? 
1 1 1   -2   25    1 o   16.702   0.4824  279.343   16.115  279.343   16.115   0.0000   0.0000   16.702   0.4824  ?   ?       ?      ? 
1 1 1   -2   25    2 o   18.850   0.4928  355.802   18.576  355.802   18.576   0.0000   0.0000   18.850   0.4928  ?   ?       ?      ? 
1 1 1   -2   25    3 o   16.320   0.8107  267.343   26.462  267.343   26.462   0.0000   0.0000   16.320   0.8107  ?   ?       ?      ? 
1 1 1   -2   25    4 o   45.468   1.1802  2084.23  107.323  2084.23  107.323   0.0000   0.0000   45.468   1.1802  ?   ?       ?      ? 
1 1 1   -2   25    5 f   12.096   0.8475  146.929   20.503  146.929   20.503   0.0000   0.0000   12.096   0.8475  ?   ?       ?      ? 
1 1 1   -2   25    6 o   21.826   0.8427  478.437   36.785  478.437   36.785   0.0000   0.0000   21.826   0.8427  ?   ?       ?      ? 
1 1 1   -2   25    7 o   20.062   0.6258  404.316   24.939  403.277   33.366  405.631   37.542   20.038   0.8325   20.086   0.9345 -0.4714966E-01 1.251601 
1 1 1   -2   25    8 o   19.801   0.6163  389.971   24.222  363.165   31.974  426.076   37.107   19.014   0.8408   20.588   0.9012 -1.574150 1.232534 
1 1 1   -2   25    9 o   18.618   0.6216  345.019   22.923  325.517   30.064  372.097   35.426   18.000   0.8351   19.235   0.9209 -1.235209 1.243136 
1 1 1   -2   25   10 o   37.943   0.7696  1447.71   58.298  1395.48   79.650  1507.99   85.557   37.213   1.0702   38.674   1.1061 -1.460899 1.539112 
1 1 1   -2   25   11 o   19.591   0.9237  385.965   36.193   0.0000   0.0000  385.965   36.193  ?   ?    19.591   0.9237      ?      ? 
1 1 1   -2   25   12 o   40.577   1.1719  1661.41   95.100   0.0000   0.0000  1661.41   95.100  ?   ?    40.577   1.1719      ?      ? 
1 1 1   -2   25   13 o   32.045   1.0524  1034.79   67.449   0.0000   0.0000  1034.79   67.449  ?   ?    32.045   1.0524      ?      ? 
1 1 1   -2   25   14 o   26.645   0.9138  714.493   48.699  714.493   48.699   0.0000   0.0000   26.645   0.9138  ?   ?       ?      ? 
1 1 1   -2   25   15 o   5.5293   1.4264   32.249   15.879   32.249   15.879   0.0000   0.0000   5.5293   1.4264  ?   ?       ?      ? 
1 1 1   -2   25   16 o   12.976   0.9451  169.631   24.527  169.631   24.527   0.0000   0.0000   12.976   0.9451  ?   ?       ?      ? 
1 1 1   -2   25   17 o   30.163   0.5637  913.961   29.746  914.894   58.555  913.637   34.533   30.137   0.9715   30.188   0.5720 -0.5102730E-01 1.127351 
1 1 1   -2   25   18 o   33.815   0.5723  1099.93   34.490  1260.14   68.059  1044.56   40.008   35.363   0.9623   32.268   0.6199 3.094471 1.144695 
1 1 1   -2   25   19 o   16.926   0.5248  283.628   15.405  296.902   31.067  279.299   17.740   17.162   0.9051   16.689   0.5315 0.4729652 1.049609 
1 1 1   -2   25   20 o   24.099   0.5340  571.888   22.752  610.450   44.754  558.447   26.421   24.604   0.9095   23.594   0.5599 1.010265 1.068002 
1 1 1   -2   25   21 o   17.785   0.5313  317.091   16.494  320.432   32.650  315.947   19.113   17.822   0.9160   17.748   0.5384 0.7417107E-01 1.062542 
1 1 1   -2   25   22 f   8.1395   0.7079   65.583   9.6708   69.575   20.500   64.441   10.968   8.2720   1.2391   8.0070   0.6849 0.2649870 1.415800 
1 1 1   -2   25   23 o   26.071   0.5769  703.882   26.006  646.242   50.921  724.222   30.249   25.279   1.0072   26.864   0.5630 -1.585232 1.153866 
1 1 1   -2   25   24 o   5.5825   0.9222   30.119   8.5612   37.897   19.103   28.165   9.5767   5.9649   1.5772   5.2001   0.9560 0.7648039 1.844356 
1 1 1   -2   25   25 o   17.714   0.5706  327.468   17.351  293.984   34.126  339.142   20.150   17.045   1.0011   18.383   0.5481 -1.338100 1.141266 
1 1 1   -2   25   26 o   16.209   0.5939  273.910   16.309  248.429   32.780  282.292   18.802   15.651   1.0472   16.768   0.5607 -1.116360 1.187857 
1 1 1   -2   25   27 o   18.859   0.5760  367.203   18.841  341.693   36.839  376.239   21.926   18.362   1.0031   19.356   0.5664 -0.9933338 1.151980 
1 1 1   -2   25   28 o   9.4959   0.7303   91.428   11.939   91.888   24.051   91.277   13.754   9.4744   1.2693   9.5175   0.7226 -0.4312515E-01 1.460514 
1 1 1   -2   25   29 o   13.961   0.4996  196.568   13.565  195.918   21.883  196.974   17.288   13.930   0.7855   13.993   0.6177 -0.6313515E-01 0.9992794 
1 1 1   -2   25   30 o   23.396   0.6381  542.509   27.732  522.407   33.237  588.567   50.311   22.754   0.7304   24.039   1.0465 -1.284903 1.276131 
1 1 1   -2   25   31 o   18.211   0.6449  328.388   21.889  314.483   26.280  359.887   39.554   17.643   0.7448   18.779   1.0531 -1.135647 1.289881 
1 1 1   -2   25   32 o   12.217   0.8821  154.128   21.536  145.664   29.950  163.189   30.990   11.866   1.2620   12.569   1.2328 -0.7031059 1.764200 
1 1 1   -2   25   33 o   3.2286   0.9996  -2.6861   12.384 -23.1617   23.157   5.5151   14.656   3.0719   1.4487   3.3854   1.3779 -0.3134806 1.999280 
1 1 1   -2   25   34 o   2.8163   0.9329 -20.1953   12.035  -3.1373   21.442 -28.0403   14.541   3.5493   1.5611   2.0833   1.0219 1.465934 1.865857 
1 1 1   -2   25   35 o   11.566   0.7271  137.863   15.648  138.988   27.753  137.338   18.947   11.533   1.2033   11.599   0.8167 -0.6685925E-01 1.454251 
1 1 1   -2   25   36 o   20.795   0.6173  445.101   24.251  438.513   41.561  448.503   29.863   20.590   1.0092   21.000   0.7110 -0.4094200 1.234543 
1 1 1   -2   25   37 o   2.9501   0.8964  -1.3015   10.182 -30.2881   20.551   8.1290   11.722   2.6272   1.2719   3.2730   1.2634 -0.6458435 1.792788 
1 1 1   -2   25   38 o   5.8690   0.8864   41.247   10.442   19.333   16.142   57.013   13.692   4.3249   1.5133   7.4131   0.9235 -3.088203 1.772802 
1 1 1   -2   25   39 o   5.9827   0.8885   42.700   10.593   21.834   15.947   59.180   14.172   4.4535   1.5060   7.5119   0.9433 -3.058336 1.777068 
1 1 1   -2   25   40 o   4.2709   0.9702   18.368   9.8888   30.967   15.096   8.8991   13.088   5.1714   1.4174   3.3704   1.3253 1.801025 1.940464 
1 1 1   -2   25   41 o   5.1167   0.9748   30.254   10.191   35.527   15.306   26.056   13.658   5.5034   1.3902   4.7300   1.3668 0.7734318 1.949570 
1 1 1   -2   25   42 o   8.1382   0.7084   70.710   11.406   86.343   16.981   57.862   15.395   8.9822   0.9453   7.2943   1.0553 1.687896 1.416750 
1 1 1   -2   25   43 o   6.9166   0.8245   53.683   10.959   69.041   16.356   41.172   14.762   7.9322   1.0310   5.9010   1.2871 2.031240 1.649065 
1 1 1   -2   26    1 o   20.692   0.5051  419.828   17.905  410.966   20.466  448.745   36.967   20.255   0.5052   21.129   0.8748 -0.8743858 1.010193 
1 1 1   -2   26    2 o   22.405   0.5006  474.332   19.537  446.724   22.340  564.103   40.284   21.116   0.5290   23.693   0.8501 -2.577305 1.001262 
1 1 1   -2   26    3 o   27.775   0.6670  774.812   36.972  758.266   50.408  794.075   54.391   27.459   0.9179   28.091   0.9681 -0.6319637 1.334084 
1 1 1   -2   26    4 o   18.276   0.8169  335.522   29.861  335.522   29.861   0.0000   0.0000   18.276   0.8169  ?   ?       ?      ? 
1 1 1   -2   26    5 o   8.7887   0.9418   77.699   16.554   77.699   16.554   0.0000   0.0000   8.7887   0.9418  ?   ?       ?      ? 
1 1 1   -2   26    6 o   19.452   0.8236  380.085   32.041  380.085   32.041   0.0000   0.0000   19.452   0.8236  ?   ?       ?      ? 
1 1 1   -2   26    7 o   41.837   1.1172  1764.66   93.482  1764.66   93.482   0.0000   0.0000   41.837   1.1172  ?   ?       ?      ? 
1 1 1   -2   26    8 o   16.344   0.8201  268.339   26.809  268.339   26.809   0.0000   0.0000   16.344   0.8201  ?   ?       ?      ? 
1 1 1   -2   26    9 o   14.737   0.8123  218.176   23.943  218.176   23.943   0.0000   0.0000   14.737   0.8123  ?   ?       ?      ? 
1 1 1   -2   26   10 o   19.886   0.8315  397.469   33.071  397.469   33.071   0.0000   0.0000   19.886   0.8315  ?   ?       ?      ? 
1 1 1   -2   26   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   26   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   26   13 o   20.166   0.9759  409.922   39.360   0.0000   0.0000  409.922   39.360  ?   ?    20.166   0.9759      ?      ? 
1 1 1   -2   26   14 o   41.730   1.1325  1758.95   94.522  1758.95   94.522   0.0000   0.0000   41.730   1.1325  ?   ?       ?      ? 
1 1 1   -2   26   15 o   37.006   1.0592  1381.58   78.395  1381.58   78.395   0.0000   0.0000   37.006   1.0592  ?   ?       ?      ? 
1 1 1   -2   26   16 o   22.730   0.9010  520.414   40.957  520.414   40.957   0.0000   0.0000   22.730   0.9010  ?   ?       ?      ? 
1 1 1   -2   26   17 o   22.625   0.6764  514.049   30.474  491.140   40.887  542.677   45.707   22.067   0.9264   23.183   0.9858 -1.115816 1.352814 
1 1 1   -2   26   18 f   11.795   0.5588  138.628   10.914  142.481   23.418  137.560   12.335   11.878   0.9858   11.712   0.5266 0.1657763 1.117640 
1 1 1   -2   26   19 o   14.794   0.5626  232.087   13.771  199.218   28.199  242.380   15.780   14.040   1.0043   15.547   0.5075 -1.507700 1.125214 
1 1 1   -2   26   20 o   17.214   0.5409  300.855   15.954  293.057   32.168  303.399   18.374   17.036   0.9441   17.392   0.5282 -0.3557816 1.081839 
1 1 1   -2   26   21 o   21.428   0.5227  439.710   19.885  510.699   39.591  415.761   22.995   22.502   0.8797   20.354   0.5649 2.147869 1.045465 
1 1 1   -2   26   22 o   25.770   0.5582  671.016   25.157  664.225   49.397  673.394   29.232   25.637   0.9634   25.903   0.5643 -0.2657623 1.116478 
1 1 1   -2   26   23 o   4.5574   0.9778   17.835   8.0826   28.911   18.569   15.246   8.9776   5.2793   1.6113   3.8356   1.1081 1.443780 1.955552 
1 1 1   -2   26   24 o   9.0529   0.7400   86.993   10.871   76.292   22.957   90.086   12.343   8.6395   1.3286   9.4662   0.6519 -0.8267012 1.479944 
1 1 1   -2   26   25 o   27.939   0.5816  793.375   28.513  775.354   55.487  799.841   33.237   27.661   1.0030   28.217   0.5890 -0.5554066 1.163102 
1 1 1   -2   26   26 o   35.950   0.6468  1329.84   40.490  1260.97   79.053  1354.33   47.143   35.204   1.1228   36.697   0.6423 -1.492374 1.293540 
1 1 1   -2   26   27 o   22.695   0.5778  533.861   22.709  492.888   44.400  548.376   26.427   22.029   1.0077   23.360   0.5657 -1.330481 1.155646 
1 1 1   -2   26   28 o   16.596   0.5956  292.145   16.743  252.594   33.192  305.643   19.391   15.753   1.0535   17.439   0.5559 -1.686328 1.191217 
1 1 1   -2   26   29 o   9.7618   0.6178   99.122   11.656   84.709   18.195  109.153   15.179   9.1245   0.9970   10.399   0.7298 -1.274597 1.235600 
1 1 1   -2   26   30 o   13.627   0.5298  186.705   14.401  202.713   21.334  173.306   19.518   14.160   0.7533   13.094   0.7453 1.065809 1.059681 
1 1 1   -2   26   31 o   4.8656   1.1735   23.987   13.306   26.150   16.078   19.285   23.701   4.9545   1.4965   4.7767   1.8081 0.1777954 2.347057 
1 1 1   -2   26   32 o   15.414   0.8230  247.098   25.015  199.180   35.079  296.675   35.681   13.837   1.2676   16.991   1.0500 -3.153897 1.645981 
1 1 1   -2   26   33 o   9.6386   0.8733   90.948   16.292  130.583   26.934   68.080   20.459   11.204   1.2020   8.0728   1.2672 3.131660 1.746529 
1 1 1   -2   26   34 o   5.2656   1.0117   30.998   13.052   1.9836   20.407   51.082   16.978   3.6562   1.5655   6.8750   1.2819 -3.218832 2.023398 
1 1 1   -2   26   35 o   6.2731   1.1110   43.879   13.717   45.976   21.645   42.471   17.732   6.3636   1.6771   6.1825   1.4578 0.1811094 2.222095 
1 1 1   -2   26   36 o   4.8449   1.0967   24.530   11.348   29.193   20.441   22.453   13.644   5.1515   1.7045   4.5384   1.3803 0.6131792 2.193345 
1 1 1   -2   26   37 o   7.8642   0.9176   63.457   13.583   42.557   17.268   97.376   21.999   6.1393   1.4325   9.5891   1.1471 -3.449879 1.835201 
1 1 1   -2   26   38 o   6.6531   1.0268   53.465   13.085   61.421   16.328   39.184   21.875   7.5978   1.0745   5.7084   1.7501 1.889391 2.053613 
1 1 1   -2   26   39 o   13.158   0.5461  179.169   14.342  181.604   21.010  177.044   19.627   13.229   0.7941   13.088   0.7498 0.1413326 1.092161 
1 1 1   -2   26   40 o   9.0084   0.6575   85.948   11.751   86.743   17.788   85.332   15.654   9.0131   0.9868   9.0037   0.8693 0.9360313E-02 1.315051 
1 1 1   -2   26   41 o   2.1137   0.7134 -15.0326   8.6741 -26.1247   13.473  -7.1796   11.336   1.9506   0.9620   2.2767   1.0536 -0.3260583 1.426726 
1 1 1   -2   26   42 o   2.9527   0.8890   2.9203   9.1255   7.6261   14.199  -0.3916   11.911   3.2692   1.3463   2.6362   1.1614 0.6329789 1.778016 
1 1 1   -2   27    1 o   6.5182   0.6304   40.029   6.6896   38.234   7.4511   47.487   15.190   6.1753   0.6033   6.8610   1.1070 -0.6856565 1.260705 
1 1 1   -2   27    2 o   10.848   0.5357  106.582   10.690   91.000   12.503  148.930   20.612   9.5246   0.6564   12.172   0.8467 -2.647566 1.071312 
1 1 1   -2   27    3 o   39.514   0.7876  1573.45   62.187  1529.22   85.730  1622.57   90.343   38.933   1.1010   40.095   1.1266 -1.162289 1.575272 
1 1 1   -2   27    4 o   29.930   0.6888  901.242   41.121  889.873   56.010  914.535   60.565   29.732   0.9419   30.127   1.0051 -0.3953571 1.377513 
1 1 1   -2   27    5 o   26.558   0.6579  706.638   34.835  668.854   47.062  752.428   51.808   25.780   0.9128   27.336   0.9476 -1.556440 1.315720 
1 1 1   -2   27    6 o   23.528   0.6442  557.003   30.140  555.328   40.494  559.085   45.132   23.496   0.8617   23.559   0.9578 -0.6310272E-01 1.288415 
1 1 1   -2   27    7 o   8.1832   0.7873   67.518   12.741   66.793   16.769   68.509   19.598   8.1373   1.0304   8.2292   1.1908 -0.9192181E-01 1.574673 
1 1 1   -2   27    8 f   35.456   0.7497  1268.13   53.013  1257.28   72.169  1280.85   78.128   35.303   1.0221   35.609   1.0970 -0.3059425 1.499400 
1 1 1   -2   27    9 o   17.303   0.6225  299.137   21.307  287.197   27.895  315.856   33.010   16.899   0.8254   17.708   0.9321 -0.8092499 1.244991 
1 1 1   -2   27   10 o   19.703   0.8260  390.337   32.549  390.337   32.549   0.0000   0.0000   19.703   0.8260  ?   ?       ?      ? 
1 1 1   -2   27   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   27   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   27   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   27   14 o   29.483   0.9509  877.054   56.069  877.054   56.069   0.0000   0.0000   29.483   0.9509  ?   ?       ?      ? 
1 1 1   -2   27   15 o   30.095   0.9967  914.798   59.989  914.798   59.989   0.0000   0.0000   30.095   0.9967  ?   ?       ?      ? 
1 1 1   -2   27   16 o   9.0029   1.2004   82.264   21.614   82.264   21.614   0.0000   0.0000   9.0029   1.2004  ?   ?       ?      ? 
1 1 1   -2   27   17 o   11.203   1.0148  126.908   22.738  126.908   22.738   0.0000   0.0000   11.203   1.0148  ?   ?       ?      ? 
1 1 1   -2   27   18 o   15.791   0.9258  251.701   29.237  251.701   29.237   0.0000   0.0000   15.791   0.9258  ?   ?       ?      ? 
1 1 1   -2   27   19 o   19.462   0.5400  369.323   19.533  413.358   35.664  350.452   23.346   20.244   0.8809   18.680   0.6249 1.564018 1.080010 
1 1 1   -2   27   20 o   24.608   0.5668  604.232   26.164  626.715   46.154  593.584   31.761   24.912   0.9263   24.304   0.6534 0.6079750 1.133587 
1 1 1   -2   27   21 f   9.5218   0.6628   85.969   11.071  103.533   22.618   80.435   12.696   10.101   1.1195   8.9422   0.7099 1.159056 1.325637 
1 1 1   -2   27   22 o   13.749   0.5910  198.406   13.653  176.215   27.609  205.590   15.708   13.185   1.0469   14.312   0.5488 -1.126287 1.182047 
1 1 1   -2   27   23 o   18.439   0.5429  335.522   17.405  357.230   35.098  328.442   20.044   18.792   0.9338   18.086   0.5541 0.7062206 1.085844 
1 1 1   -2   27   24 f   33.164   0.6195  1127.79   35.826  1077.14   69.953  1145.80   41.711   32.566   1.0740   33.762   0.6177 -1.196270 1.238981 
1 1 1   -2   27   25 o   18.665   0.5461  346.724   17.947  361.711   35.323  341.509   20.837   18.895   0.9347   18.436   0.5651 0.4593391 1.092263 
1 1 1   -2   27   26 o   31.293   0.4857  990.689   29.736  965.895   46.892  1007.37   38.458   30.939   0.7578   31.647   0.6076 -0.7079792 0.9713265 
1 1 1   -2   27   27 o   14.374   0.6162  211.881   16.192  202.647   29.302  215.940   19.428   14.107   1.0385   14.641   0.6635 -0.5331087 1.232382 
1 1 1   -2   27   28 o   15.329   0.4992  236.697   15.225  241.181   22.827  233.104   20.433   15.453   0.7386   15.205   0.6719 0.2480116 0.9984943 
1 1 1   -2   27   29 o   4.2640   0.9663   17.555   9.0214   23.160   15.256   14.542   11.187   4.7052   1.4647   3.8227   1.2608 0.8825412 1.932568 
1 1 1   -2   27   30 o   12.751   0.5470  169.201   13.554  140.720   20.616  190.883   17.988   11.755   0.8769   13.746   0.6543 -1.990732 1.094085 
1 1 1   -2   27   31 o   18.749   0.7523  361.938   28.185  357.554   40.559  366.032   39.194   18.626   1.0887   18.871   1.0385 -0.2448139 1.504584 
1 1 1   -2   27   32 o   5.4468   1.2372   29.774   15.321   44.921   24.503   20.050   19.633   6.3064   1.8332   4.5872   1.6619 1.719148 2.474419 
1 1 1   -2   27   33 o   12.874   0.8357  174.164   21.352  152.199   30.458  195.390   29.940   12.031   1.2658   13.718   1.0913 -1.687181 1.671307 
1 1 1   -2   27   34 o   6.8950   1.0640   50.556   14.077   68.135   22.721   39.603   17.934   7.8417   1.5034   5.9484   1.5060 1.893258 2.128011 
1 1 1   -2   27   35 f   15.992   0.7137  271.119   22.346  229.058   33.295  305.591   30.142   14.765   1.1275   17.220   0.8752 -2.455142 1.427328 
1 1 1   -2   27   36 o   3.5323   1.0063   8.5725   10.603  -1.2714   20.345   12.243   12.423   3.4506   1.5192   3.6140   1.3201 -0.1633818 2.012572 
1 1 1   -2   27   37 o   9.4455   0.6543   95.419   12.057   75.437   17.551  113.278   16.593   8.4317   1.0408   10.459   0.7932 -2.027516 1.308593 
1 1 1   -2   27   38 o   3.0616   0.9024   4.2240   9.0544   5.2203   14.088   3.5229   11.819   3.2108   1.3333   2.9124   1.2163 0.2983997 1.804710 
1 1 1   -2   27   39 o   11.533   0.5761  138.937   13.229  142.490   19.748  136.044   17.818   11.644   0.8480   11.421   0.7801 0.2238894 1.152188 
1 1 1   -2   27   40 o   12.435   0.5682  164.725   13.906  143.803   20.615  182.197   18.839   11.635   0.8859   13.235   0.7117 -1.599604 1.136338 
1 1 1   -2   27   41 o   12.097   0.5701  154.972   13.735  156.007   20.385  154.111   18.588   12.103   0.8421   12.091   0.7687 0.1206684E-01 1.140184 
1 1 1   -2   28    1 o   9.9284   0.5282   93.445   8.7917   89.158   9.9009  109.423   19.116   9.4318   0.5249   10.425   0.9168 -0.9931278 1.056456 
1 1 1   -2   28    2 o   7.2061   0.7768   52.086   11.140   49.125   14.887   55.855   16.794   6.9769   1.0669   7.4353   1.1293 -0.4584842 1.553556 
1 1 1   -2   28    3 o   10.231   0.6855  106.773   13.813  115.204   18.487   96.118   20.782   10.701   0.8638   9.7600   1.0647 0.9415388 1.370990 
1 1 1   -2   28    4 o   40.808   0.8048  1680.39   65.607  1646.66   90.268  1718.16   95.519   40.382   1.1177   41.235   1.1582 -0.8526497 1.609573 
1 1 1   -2   28    5 o   15.135   0.6244  228.754   18.762  217.395   24.824  243.888   28.653   14.704   0.8441   15.566   0.9204 -0.8621225 1.248867 
1 1 1   -2   28    6 o   6.4236   0.9310   42.855   11.427   40.555   14.903   46.136   17.802   6.2244   1.2407   6.6229   1.3883 -0.3985248 1.861930 
1 1 1   -2   28    7 o   30.630   0.7022  944.779   42.845  936.955   57.960  954.206   63.618   30.500   0.9501   30.759   1.0341 -0.2592297 1.404341 
1 1 1   -2   28    8 o   10.548   0.7159  113.511   14.808  119.710   19.457  104.977   22.829   10.905   0.8921   10.192   1.1200 0.7126684 1.431863 
1 1 1   -2   28    9 o   20.511   0.6410  422.433   26.104  412.250   34.698  435.713   39.624   20.236   0.8573   20.787   0.9531 -0.5514545 1.281946 
1 1 1   -2   28   10 o   3.6612   1.4963   5.2672   17.374   0.0000   0.0000   5.2672   17.374  ?   ?    3.6612   1.4963      ?      ? 
1 1 1   -2   28   11 f   23.141   0.9920  540.815   45.912   0.0000   0.0000  540.815   45.912  ?   ?    23.141   0.9920      ?      ? 
1 1 1   -2   28   12 o   9.4020   1.2064   89.708   22.685   0.0000   0.0000   89.708   22.685  ?   ?    9.4020   1.2064      ?      ? 
1 1 1   -2   28   13 o   20.656   0.8579  429.923   35.442  429.923   35.442   0.0000   0.0000   20.656   0.8579  ?   ?       ?      ? 
1 1 1   -2   28   14 f   6.8156   1.2549   48.662   16.475   48.662   16.475   0.0000   0.0000   6.8156   1.2549  ?   ?       ?      ? 
1 1 1   -2   28   15 o   18.371   0.9617  340.913   35.336  340.913   35.336   0.0000   0.0000   18.371   0.9617  ?   ?       ?      ? 
1 1 1   -2   28   16 o   3.7248   1.6060  -1.2767   21.756  -1.2767   21.756   0.0000   0.0000   3.7248   1.6060  ?   ?       ?      ? 
1 1 1   -2   28   17 o   3.3089   1.4574  -4.6749   18.744  -4.6749   18.744   0.0000   0.0000   3.3089   1.4574  ?   ?       ?      ? 
1 1 1   -2   28   18 o   10.891   1.0470  120.113   22.805  120.113   22.805   0.0000   0.0000   10.891   1.0470  ?   ?       ?      ? 
1 1 1   -2   28   19 o   12.935   0.9749  169.192   25.221  169.192   25.221   0.0000   0.0000   12.935   0.9749  ?   ?       ?      ? 
1 1 1   -2   28   20 o   4.4669   0.8823   21.549   6.9466   12.930   18.144   23.029   7.5195   4.1535   1.5796   4.7804   0.7865 -0.6268606 1.764591 
1 1 1   -2   28   21 o   43.832   0.7219  1909.68   60.265  2071.88  104.073  1827.85   73.920   45.122   1.1532   42.541   0.8688 2.581173 1.443864 
1 1 1   -2   28   22 o   17.082   0.5551  279.140   17.651  335.569   32.568  255.670   21.004   18.220   0.8937   15.943   0.6587 2.277372 1.110250 
1 1 1   -2   28   23 o   22.959   0.5720  522.547   24.645  560.296   43.769  505.024   29.821   23.520   0.9305   22.399   0.6657 1.120625 1.144075 
1 1 1   -2   28   24 o   26.053   0.4939  683.453   25.713  695.460   37.247  672.523   35.540   26.268   0.7090   25.838   0.6878 0.4308567 0.9877502 
1 1 1   -2   28   25 o   14.618   0.6154  222.438   16.178  202.046   29.668  231.067   19.299   14.086   1.0531   15.150   0.6369 -1.064427 1.230746 
1 1 1   -2   28   26 o   6.0118   0.8368   36.517   9.4413   46.001   15.770   31.218   11.787   6.5921   1.2417   5.4315   1.1222 1.160652 1.673645 
1 1 1   -2   28   27 o   9.7340   0.5950   97.939   11.259   86.813   17.535  105.744   14.687   9.2362   0.9493   10.232   0.7177 -0.9955139 1.190048 
1 1 1   -2   28   28 f   14.926   0.5096  227.595   15.040  206.543   22.342  245.042   20.339   14.273   0.7827   15.579   0.6528 -1.305991 1.019178 
1 1 1   -2   28   29 o   26.723   0.5063  723.594   27.034  712.445   38.858  734.052   37.635   26.515   0.7328   26.931   0.6987 -0.4151726 1.012508 
1 1 1   -2   28   30 o   11.799   0.5518  142.584   12.821  134.689   19.613  148.476   16.943   11.493   0.8533   12.105   0.6998 -0.6122389 1.103548 
1 1 1   -2   28   31 o   8.3667   0.8345   71.508   13.964   0.0000   0.0000   71.508   13.964  ?   ?    8.3667   0.8345      ?      ? 
1 1 1   -2   28   32 o   3.1136   1.3767  -3.3760   16.885   0.0000   0.0000  -3.3760   16.885  ?   ?    3.1136   1.3767      ?      ? 
1 1 1   -2   28   33 o   14.724   0.7879  227.801   23.057  212.257   33.729  241.436   31.590   14.206   1.1871   15.241   1.0364 -1.034438 1.575853 
1 1 1   -2   28   34 o   6.0501   1.0956   40.456   12.943   47.008   21.495   36.729   16.211   6.3810   1.6663   5.7192   1.4230 0.6618237 2.191203 
1 1 1   -2   28   35 o   14.973   0.6946  236.027   20.638  222.802   30.573  247.099   27.973   14.536   1.0516   15.410   0.9076 -0.8739252 1.389131 
1 1 1   -2   28   36 o   2.3126   0.7726 -13.1955   9.3984 -11.1042   13.426 -15.2047   13.160   2.3965   1.1216   2.2286   1.0628 0.1679330 1.545162 
1 1 1   -2   28   37 o   4.0440   0.9848   17.655   9.5620   16.708   15.158   18.280   12.324   4.0204   1.4597   4.0675   1.3224 -0.4707432E-01 1.969682 
1 1 1   -2   28   38 o   4.2851   0.9744   19.562   9.8702   30.778   14.958   10.912   13.136   5.0960   1.4165   3.4743   1.3385 1.621694 1.948864 
1 1 1   -2   28   39 o   7.2742   0.7364   57.158   10.660   61.514   16.070   53.735   14.246   7.5032   1.0709   7.0452   1.0111 0.4579668 1.472766 
1 1 1   -2   28   40 o   2.6804   0.8395  -3.5600   8.8738   6.5467   14.276  -9.9239   11.328   3.2100   1.3383   2.1507   1.0139 1.059258 1.679043 
1 1 1   -2   29    1 o   22.104   0.5278  482.396   19.939  474.394   22.793  508.482   41.155   21.751   0.5239   22.457   0.9163 -0.7058983 1.055527 
1 1 1   -2   29    2 f   31.340   0.7122  990.152   44.593  952.716   61.318  1032.18   64.969   30.715   0.9982   31.965   1.0163 -1.249588 1.424472 
1 1 1   -2   29    3 o   25.255   0.6642  644.495   33.394  655.595   45.341  631.336   49.369   25.504   0.8889   25.005   0.9872 0.4991035 1.328384 
1 1 1   -2   29    4 o   4.1947   0.9899   16.851   9.5970   16.233   12.369   17.788   15.213   4.0628   1.3251   4.3266   1.4709 -0.2638311 1.979738 
1 1 1   -2   29    5 o   14.085   0.6353  199.904   17.675  199.432   23.230  200.553   27.238   14.074   0.8253   14.095   0.9662 -0.2166843E-01 1.270697 
1 1 1   -2   29    6 o   21.961   0.6375  483.474   27.854  460.813   37.195  512.408   42.030   21.385   0.8697   22.537   0.9325 -1.152607 1.275059 
1 1 1   -2   29    7 o   28.847   0.6906  839.795   39.652  835.496   53.453  845.056   59.129   28.779   0.9287   28.916   1.0224 -0.1374741 1.381228 
1 1 1   -2   29    8 o   24.726   0.6642  616.516   32.633  613.354   43.699  620.502   49.067   24.666   0.8858   24.785   0.9899 -0.1185913 1.328321 
1 1 1   -2   29    9 o   11.114   0.7222  126.408   15.710  133.456   20.578  116.561   24.324   11.504   0.8944   10.724   1.1341 0.7799873 1.444332 
1 1 1   -2   29   10 o   17.303   0.9919  302.547   34.324   0.0000   0.0000  302.547   34.324  ?   ?    17.303   0.9919      ?      ? 
1 1 1   -2   29   11 o   13.017   1.0566  171.505   27.507   0.0000   0.0000  171.505   27.507  ?   ?    13.017   1.0566      ?      ? 
1 1 1   -2   29   12 o   17.849   0.9959  322.052   35.552   0.0000   0.0000  322.052   35.552  ?   ?    17.849   0.9959      ?      ? 
1 1 1   -2   29   13 o   10.610   0.9255  113.650   19.639  113.650   19.639   0.0000   0.0000   10.610   0.9255  ?   ?       ?      ? 
1 1 1   -2   29   14 o   10.035   0.9746  101.784   19.561  101.784   19.561   0.0000   0.0000   10.035   0.9746  ?   ?       ?      ? 
1 1 1   -2   29   15 o   32.427   1.0243  1064.22   66.429  1064.22   66.429   0.0000   0.0000   32.427   1.0243  ?   ?       ?      ? 
1 1 1   -2   29   16 o   13.086   0.7993  173.906   20.717  143.825   28.721  206.533   29.912   11.892   1.2076   14.280   1.0474 -2.388211 1.598529 
1 1 1   -2   29   17 o   24.599   0.7125  612.694   35.003  614.301   48.243  610.907   50.865   24.642   0.9789   24.557   1.0357 0.8505630E-01 1.425057 
1 1 1   -2   29   18 o   14.247   0.7599  205.978   21.637  204.921   29.987  207.127   31.250   14.213   1.0549   14.282   1.0941 -0.6861496E-01 1.519828 
1 1 1   -2   29   19 f   12.587   0.7744  161.440   19.266  164.354   25.517  157.576   29.383   12.736   1.0018   12.438   1.1812 0.2972336 1.548802 
1 1 1   -2   29   20 o   16.418   0.7208  272.618   23.488  267.352   31.207  279.498   35.671   16.248   0.9603   16.587   1.0753 -0.3386860 1.441684 
1 1 1   -2   29   21 o   4.9180   0.9301   20.329   7.0434   34.588   19.101   18.085   7.5774   5.6909   1.6074   4.1451   0.9361 1.545814 1.860136 
1 1 1   -2   29   22 o   4.6968   0.8491   20.890   7.0917   29.029   14.661   18.403   8.1027   5.2174   1.3828   4.1761   0.9859 1.041329 1.698257 
1 1 1   -2   29   23 o   21.156   0.5810  459.896   22.495  433.868   40.489  471.518   27.055   20.667   0.9796   21.645   0.6250 -0.9781094 1.161950 
1 1 1   -2   29   24 o   23.174   0.4812  540.970   22.250  548.414   32.685  534.542   30.374   23.317   0.7009   23.032   0.6594 0.2853794 0.9623019 
1 1 1   -2   29   25 o   19.724   0.4830  391.626   18.983  402.536   28.242  382.635   25.639   19.968   0.7072   19.480   0.6581 0.4874897 0.9660084 
1 1 1   -2   29   26 f   21.083   0.4885  448.585   20.541  456.750   30.328  441.665   27.921   21.253   0.7135   20.914   0.6675 0.3394527 0.9770687 
1 1 1   -2   29   27 o   8.6963   0.6334   78.601   10.587   71.098   17.067   83.294   13.498   8.3267   1.0249   9.0659   0.7444 -0.7392120 1.266707 
1 1 1   -2   29   28 o   7.7405   0.6872   62.502   10.238   56.853   16.474   66.058   13.069   7.4221   1.1098   8.0589   0.8108 -0.6368861 1.374433 
1 1 1   -2   29   29 o   7.7244   0.6958   62.872   10.347   54.852   16.400   68.175   13.336   7.2715   1.1277   8.1773   0.8154 -0.9058008 1.391591 
1 1 1   -2   29   30 o   14.749   0.6649  224.589   17.362  221.607   33.297  225.703   20.347   14.585   1.1415   14.913   0.6822 -0.3272896 1.329782 
1 1 1   -2   29   31 o   4.3023   1.0632   18.958   10.480   9.7888   22.758   21.426   11.806   4.1606   1.7079   4.4440   1.2667 -0.2834210 2.126326 
1 1 1   -2   29   32 o   16.454   0.7626  283.333   25.030  275.561   36.424  290.286   34.453   16.210   1.1235   16.699   1.0316 -0.4883823 1.525281 
1 1 1   -2   29   33 f   11.985   0.8241  153.453   19.377  187.124   27.530  120.393   27.279   13.373   1.0293   10.596   1.2873 2.777775 1.648179 
1 1 1   -2   29   34 o   10.480   0.8427  118.084   17.655  122.993   25.205  113.356   24.737   10.702   1.1776   10.257   1.2058 0.4449778 1.685454 
1 1 1   -2   29   35 o   10.664   0.7800  125.168   16.046  102.542   24.527  142.096   21.215   9.6849   1.2663   11.643   0.9111 -1.957823 1.559966 
1 1 1   -2   29   36 o   5.7576   0.9779   38.717   11.263   47.169   15.865   30.131   15.991   6.4543   1.2743   5.0608   1.4838 1.393510 1.955837 
1 1 1   -2   29   37 o   14.514   0.5270  219.564   15.215  217.780   22.644  221.032   20.544   14.429   0.7847   14.599   0.7036 -0.1704388 1.053920 
1 1 1   -2   29   38 o   4.5056   0.9577   24.441   9.3982   20.288   14.863   27.207   12.131   4.1885   1.4528   4.8227   1.2481 -0.6341333 1.915331 
1 1 1   -2   30    1 o   27.816   0.5565  759.670   26.676  741.729   30.565  817.028   54.651   27.189   0.5621   28.443   0.9607 -1.254333 1.113068 
1 1 1   -2   30    2 o   10.569   0.6790  112.760   14.283  112.204   19.257  113.441   21.295   10.545   0.9130   10.593   1.0051 -0.4794312E-01 1.357916 
1 1 1   -2   30    3 f   14.620   0.6342  214.146   18.450  201.947   24.639  229.717   27.837   14.153   0.8705   15.087   0.9225 -0.9341831 1.268380 
1 1 1   -2   30    4 o   30.370   0.7161  937.387   43.206  983.704   58.754  882.848   63.756   31.214   0.9411   29.526   1.0796 1.687836 1.432265 
1 1 1   -2   30    5 o   9.8605   0.7139   98.723   13.845  100.710   18.120   95.936   21.461   9.9907   0.9069   9.7303   1.1028 0.2603750 1.427754 
1 1 1   -2   30    6 o   12.900   0.6688  168.515   16.985  170.799   22.232  165.312   26.323   13.017   0.8539   12.783   1.0296 0.2337580 1.337649 
1 1 1   -2   30    7 o   9.0015   0.8023   85.662   13.799   99.597   18.106   66.354   21.312   9.9345   0.9113   8.0686   1.3207 1.865887 1.604561 
1 1 1   -2   30    8 o   11.785   0.6908  137.008   16.076  113.015   21.043  170.644   24.915   10.573   0.9951   12.997   0.9585 -2.424119 1.381649 
1 1 1   -2   30    9 o   19.495   0.6479  381.965   25.049  371.465   33.132  395.975   38.270   19.194   0.8631   19.796   0.9666 -0.6023083 1.295872 
1 1 1   -2   30   10 o   18.146   1.0006  333.005   36.313   0.0000   0.0000  333.005   36.313  ?   ?    18.146   1.0006      ?      ? 
1 1 1   -2   30   11 o   11.208   1.1326  127.469   25.388   0.0000   0.0000  127.469   25.388  ?   ?    11.208   1.1326      ?      ? 
1 1 1   -2   30   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   30   13 f   23.083   0.8782  537.660   40.541  537.660   40.541   0.0000   0.0000   23.083   0.8782  ?   ?       ?      ? 
1 1 1   -2   30   14 o   13.123   1.0817  174.693   28.391  174.693   28.391   0.0000   0.0000   13.123   1.0817  ?   ?       ?      ? 
1 1 1   -2   30   15 o   25.137   0.7087  639.950   35.513  638.468   48.280  641.697   52.420   25.118   0.9610   25.156   1.0419 -0.3743172E-01 1.417452 
1 1 1   -2   30   16 o   10.812   0.8761  119.529   18.878  130.829   26.700  108.230   26.697   11.334   1.1778   10.289   1.2973 1.045112 1.752229 
1 1 1   -2   30   17 o   15.926   0.7549  257.973   23.999  267.847   33.390  247.420   34.519   16.251   1.0273   15.602   1.1063 0.6494036 1.509708 
1 1 1   -2   30   18 o   26.266   0.7291  700.703   38.234  704.779   52.605  696.139   55.666   26.360   0.9978   26.173   1.0634 0.1871338 1.458280 
1 1 1   -2   30   19 o   30.314   0.7517  932.971   45.496  903.794   62.178  966.594   66.746   29.815   1.0427   30.813   1.0831 -0.9984474 1.503446 
1 1 1   -2   30   20 o   10.998   0.8624  122.326   18.806  113.169   24.702  134.949   29.003   10.524   1.1736   11.473   1.2640 -0.9486227 1.724844 
1 1 1   -2   30   21 o   15.243   0.7564  235.948   22.800  231.343   29.957  242.286   35.149   15.086   0.9929   15.399   1.1413 -0.3126650 1.512719 
1 1 1   -2   30   22 o   15.452   0.5518  245.007   16.789  277.548   22.962  207.624   24.610   16.589   0.6921   14.315   0.8596 2.273892 1.103562 
1 1 1   -2   30   23 o   16.412   0.4770  274.541   15.335  256.419   23.791  287.422   20.059   15.928   0.7468   16.897   0.5936 -0.9684057 0.9539852 
1 1 1   -2   30   24 o   9.9679   0.5498   98.916   10.487  106.661   17.898   94.867   12.942   10.243   0.8737   9.6930   0.6676 0.5498295 1.099529 
1 1 1   -2   30   25 o   10.651   0.5532  114.297   11.450  118.557   18.674  111.730   14.494   10.792   0.8652   10.510   0.6895 0.2814665 1.106348 
1 1 1   -2   30   26 o   27.070   0.5009  742.444   27.085  737.756   39.206  746.724   37.460   26.980   0.7266   27.161   0.6896 -0.1814785 1.001730 
1 1 1   -2   30   27 o   7.1386   0.7306   50.650   10.123   60.183   16.950   45.364   12.622   7.6259   1.1113   6.6512   0.9488 0.9746747 1.461273 
1 1 1   -2   30   28 o   17.173   0.4960  300.846   16.887  287.818   25.282  311.342   22.693   16.817   0.7517   17.530   0.6473 -0.7133427 0.9919563 
1 1 1   -2   30   29 o   14.253   0.5095  205.990   14.416  212.171   21.884  201.252   19.161   14.428   0.7584   14.078   0.6805 0.3502827 1.018969 
1 1 1   -2   30   30 o   4.0056   1.0641   12.130   9.6186   20.331   21.797   10.147   10.719   4.6479   1.7393   3.3632   1.2265 1.284757 2.128293 
1 1 1   -2   30   31 o   5.4412   1.0597   25.383   10.400   53.034   22.775   18.098   11.690   6.7747   1.6873   4.1077   1.2827 2.667021 2.119474 
1 1 1   -2   30   32 o   15.420   0.6774  257.026   18.310  228.108   34.510  268.356   21.602   14.628   1.1796   16.212   0.6662 -1.583610 1.354720 
1 1 1   -2   30   33 o   5.0692   1.1607   29.683   13.351   32.113   20.229   27.808   17.772   5.2252   1.6940   4.9133   1.5873 0.3119287 2.321422 
1 1 1   -2   30   34 o   3.3594   0.9811   3.3905   11.735 -13.3579   18.387   14.901   15.243   2.8141   1.3156   3.9047   1.4558 -1.090614 1.962192 
1 1 1   -2   30   35 o   7.1965   1.1196   56.201   16.114   56.201   16.114   0.0000   0.0000   7.1965   1.1196  ?   ?       ?      ? 
1 1 1   -2   30   36 o   16.830   0.5969  297.141   19.630  291.234   25.132  306.382   31.437   16.707   0.7521   16.954   0.9271 -0.2468472 1.193857 
1 1 1   -2   30   37 o   3.4805   0.9785   10.654   10.194   11.278   14.601   10.060   14.238   3.5291   1.3959   3.4318   1.3717 0.9730387E-01 1.957097 
1 1 1   -2   31    1 o   17.827   0.5224  311.395   15.805  304.219   17.984  335.750   33.131   17.416   0.5163   18.238   0.9083 -0.8226757 1.044778 
1 1 1   -2   31    2 o   9.5831   0.7118   92.703   13.570   91.093   18.207   94.715   20.353   9.4947   0.9588   9.6714   1.0522 -0.1766777 1.423542 
1 1 1   -2   31    3 o   9.4773   0.7551   94.178   13.794  109.362   18.307   74.236   20.981   10.412   0.8791   8.5428   1.2280 1.868987 1.510243 
1 1 1   -2   31    4 o   4.3860   0.9335   19.179   10.170   31.589   13.223   1.2108   15.911   5.4672   1.2381   3.3049   1.3975 2.162213 1.867035 
1 1 1   -2   31    5 o   23.896   0.6594  575.248   31.339  563.061   41.970  590.607   47.115   23.622   0.8884   24.171   0.9746 -0.5487480 1.318748 
1 1 1   -2   31    6 o   13.696   0.6613  189.066   17.833  187.180   23.215  191.780   27.854   13.624   0.8520   13.767   1.0116 -0.1428833 1.322589 
1 1 1   -2   31    7 o   13.208   0.6710  174.482   17.518  165.215   22.848  187.704   27.290   12.794   0.8929   13.621   1.0018 -0.8267765 1.341915 
1 1 1   -2   31    8 o   43.189   0.8466  1894.31   72.983  1859.18   99.777  1934.72  107.031   42.777   1.1662   43.601   1.2274 -0.8234482 1.693117 
1 1 1   -2   31    9 o   30.503   1.0720  943.271   65.401   0.0000   0.0000  943.271   65.401  ?   ?    30.503   1.0720      ?      ? 
1 1 1   -2   31   10 o   39.900   1.1998  1620.29   95.743   0.0000   0.0000  1620.29   95.743  ?   ?    39.900   1.1998      ?      ? 
1 1 1   -2   31   11 o   28.388   1.0562  817.441   59.963   0.0000   0.0000  817.441   59.963  ?   ?    28.388   1.0562      ?      ? 
1 1 1   -2   31   12 o   16.825   0.8464  285.767   28.482  285.767   28.482   0.0000   0.0000   16.825   0.8464  ?   ?       ?      ? 
1 1 1   -2   31   13 o   14.745   0.8581  219.550   25.307  219.550   25.307   0.0000   0.0000   14.745   0.8581  ?   ?       ?      ? 
1 1 1   -2   31   14 o   7.0658   1.6652   53.768   23.147   53.768   23.147   0.0000   0.0000   7.0658   1.6652  ?   ?       ?      ? 
1 1 1   -2   31   15 o   5.4207   1.2161   28.868   15.730   44.107   22.200   13.503   22.292   6.3955   1.7047   4.4458   1.7350 1.949720 2.432285 
1 1 1   -2   31   16 o   27.320   0.7352  761.335   39.951  787.724   54.331  730.269   58.948   27.864   0.9749   26.776   1.1008 1.088163 1.470426 
1 1 1   -2   31   17 o   4.2229   1.1989   9.5459   15.626   3.0653   23.180   14.944   21.156   3.9998   1.6888   4.4461   1.7021 -0.4463043 2.397762 
1 1 1   -2   31   18 o   37.067   0.8148  1404.91   60.256  1422.42   82.662  1385.05   88.019   37.344   1.1068   36.790   1.1962 0.5542679 1.629689 
1 1 1   -2   31   19 o   17.391   0.7552  308.531   26.253  315.642   36.844  301.196   37.418   17.601   1.0466   17.180   1.0890 0.4206295 1.510409 
1 1 1   -2   31   20 o   23.075   1.0021  542.181   46.248  542.181   46.248   0.0000   0.0000   23.075   1.0021  ?   ?       ?      ? 
1 1 1   -2   31   21 o   35.563   0.7877  1280.16   56.027  1280.16   56.027   0.0000   0.0000   35.563   0.7877  ?   ?       ?      ? 
1 1 1   -2   31   22 o   15.771   0.7182  251.583   22.652  251.583   22.652   0.0000   0.0000   15.771   0.7182  ?   ?       ?      ? 
1 1 1   -2   31   23 o   12.665   0.4880  154.162   12.045  204.144   19.878  125.160   15.142   14.204   0.6997   11.126   0.6805 3.078747 0.9760440 
1 1 1   -2   31   24 o   9.9680   0.5402   97.514   10.346  112.764   17.722   89.629   12.743   10.524   0.8420   9.4122   0.6769 1.111670 1.080369 
1 1 1   -2   31   25 o   6.4246   0.7673   44.798   8.4487   40.085   15.927   46.644   9.9666   6.0705   1.3470   6.7786   0.7351 -0.7080865 1.534583 
1 1 1   -2   31   26 o   24.421   0.4902  602.898   23.890  643.295   35.211  568.437   32.521   25.172   0.6994   23.669   0.6870 1.503675 0.9803607 
1 1 1   -2   31   27 o   18.566   0.4860  350.917   17.906  342.604   26.866  357.562   24.019   18.349   0.7321   18.784   0.6393 -0.4348736 0.9719713 
1 1 1   -2   31   28 o   6.8406   0.7488   49.490   9.5898   48.507   15.777   50.066   12.077   6.6983   1.2228   6.9829   0.8647 -0.2846131 1.497631 
1 1 1   -2   31   29 o   10.575   0.5842  117.885   11.907  101.098   18.701  129.331   15.442   9.8814   0.9463   11.268   0.6852 -1.386865 1.168306 
1 1 1   -2   31   30 o   7.6247   0.9575   66.499   11.652   58.574   24.344   68.854   13.270   7.0702   1.7347   8.1791   0.8112 -1.108871 1.914986 
1 1 1   -2   31   31 o   8.4146   0.8716   75.204   11.973   81.289   25.002   73.394   13.638   8.4083   1.5436   8.4208   0.8098 -0.1252937E-01 1.743145 
1 1 1   -2   31   32 o   8.9668   0.7522   80.709   11.998   97.101   23.828   75.140   13.887   9.4278   1.2637   8.5058   0.8163 0.9220037 1.504450 
1 1 1   -2   31   33 o   15.900   0.6250  265.461   18.262  264.331   32.936  265.963   21.944   15.725   1.0472   16.075   0.6826 -0.3496361 1.250041 
1 1 1   -2   31   34 o   6.4799   1.1247   50.846   14.385   55.473   21.795   47.275   19.147   6.7105   1.6382   6.2493   1.5415 0.4612527 2.249465 
1 1 1   -2   31   35 o   8.5828   0.8031   81.544   13.286   82.650   16.843   79.724   21.615   8.7746   0.9598   8.3910   1.2880 0.3836002 1.606266 
1 1 1   -2   31   36 o   5.7011   1.0139   38.238   11.588   28.322   15.013   52.855   18.227   4.7995   1.4453   6.6027   1.4223 -1.803234 2.027723 
1 1 1   -2   32    1 o   11.048   0.5390  118.360   9.1251  115.904   10.023  130.253   22.056   10.751   0.4661   11.345   0.9720 -0.5943012 1.078011 
1 1 1   -2   32    2 o   8.3320   0.7030   71.993   10.507   74.329   12.492   66.342   19.429   8.5927   0.7269   8.0712   1.2036 0.5214787 1.406072 
1 1 1   -2   32    3 o   4.8132   0.9355   22.549   8.6152   19.682   10.185   29.761   16.153   4.3247   1.1555   5.3017   1.4714 -0.9770031 1.870913 
1 1 1   -2   32    4 o   8.8382   0.6603   72.953   10.852   63.849   12.834   95.796   20.329   7.9572   0.8064   9.7192   1.0458 -1.761966 1.320619 
1 1 1   -2   32    5 o   8.6902   0.6917   72.127   11.020   66.263   12.960   87.438   20.941   8.1065   0.7994   9.2740   1.1290 -1.167530 1.383351 
1 1 1   -2   32    6 f   10.107   0.7208  102.033   14.369   94.994   18.579  112.508   22.665   9.6880   0.9589   10.527   1.0765 -0.8389492 1.441644 
1 1 1   -2   32    7 f   18.944   0.6562  363.256   24.554  364.743   32.326  361.227   37.752   19.007   0.8504   18.881   0.9997 0.1260624 1.312458 
1 1 1   -2   32    8 o   4.3841   1.0805   16.398   11.427   11.478   14.398   24.773   18.783   3.7948   1.4149   4.9734   1.6334 -1.178648 2.160998 
1 1 1   -2   32    9 o   19.639   1.0039  390.930   39.433   0.0000   0.0000  390.930   39.433  ?   ?    19.639   1.0039      ?      ? 
1 1 1   -2   32   10 o   10.448   1.2055  111.340   25.189   0.0000   0.0000  111.340   25.189  ?   ?    10.448   1.2055      ?      ? 
1 1 1   -2   32   11 o   15.650   1.0498  248.825   32.858   0.0000   0.0000  248.825   32.858  ?   ?    15.650   1.0498      ?      ? 
1 1 1   -2   32   12 o   7.8374   1.1785   62.716   18.473   62.716   18.473   0.0000   0.0000   7.8374   1.1785  ?   ?       ?      ? 
1 1 1   -2   32   13 o   13.057   0.8784  172.525   22.939  172.525   22.939   0.0000   0.0000   13.057   0.8784  ?   ?       ?      ? 
1 1 1   -2   32   14 o   22.057   0.9532  493.503   42.047  493.503   42.047   0.0000   0.0000   22.057   0.9532  ?   ?       ?      ? 
1 1 1   -2   32   15 o   23.221   0.6288  542.011   26.956  535.361   32.322  557.204   48.853   23.045   0.7013   23.397   1.0440 -0.3518848 1.257666 
1 1 1   -2   32   16 o   17.361   0.7257  304.129   25.198  304.129   25.198   0.0000   0.0000   17.361   0.7257  ?   ?       ?      ? 
1 1 1   -2   32   17 o   14.411   0.7606  209.831   21.921  209.831   21.921   0.0000   0.0000   14.411   0.7606  ?   ?       ?      ? 
1 1 1   -2   32   18 o   9.5189   0.9803   92.275   18.662   92.275   18.662   0.0000   0.0000   9.5189   0.9803  ?   ?       ?      ? 
1 1 1   -2   32   19 o   14.005   0.7882  198.722   22.078  198.722   22.078   0.0000   0.0000   14.005   0.7882  ?   ?       ?      ? 
1 1 1   -2   32   20 o   15.079   0.7697  230.501   23.213  230.501   23.213   0.0000   0.0000   15.079   0.7697  ?   ?       ?      ? 
1 1 1   -2   32   21 o   17.678   0.7464  316.818   26.391  316.818   26.391   0.0000   0.0000   17.678   0.7464  ?   ?       ?      ? 
1 1 1   -2   32   22 o   28.575   0.7471  828.362   42.695  828.362   42.695   0.0000   0.0000   28.575   0.7471  ?   ?       ?      ? 
1 1 1   -2   32   23 o   13.221   0.7887  177.899   20.856  177.899   20.856   0.0000   0.0000   13.221   0.7887  ?   ?       ?      ? 
1 1 1   -2   32   24 o   19.256   0.4632  370.301   17.708  427.004   27.060  327.832   23.419   20.525   0.6592   17.987   0.6510 2.537762 0.9264507 
1 1 1   -2   32   25 o   9.1755   0.5583   79.097   9.7904  111.646   17.232   63.583   11.897   10.450   0.8245   7.9007   0.7529 2.549647 1.116524 
1 1 1   -2   32   26 o   15.717   0.4787  247.134   14.891  278.137   23.187  225.373   19.426   16.534   0.7012   14.900   0.6519 1.633278 0.9574133 
1 1 1   -2   32   27 o   5.2893   0.8210   31.958   7.8350   24.934   14.843   34.671   9.2250   4.7611   1.4378   5.8175   0.7929 -1.056406 1.641913 
1 1 1   -2   32   28 o   14.130   0.5018  202.779   13.999  211.494   21.786  196.650   18.270   14.366   0.7583   13.894   0.6575 0.4715376 1.003604 
1 1 1   -2   32   29 o   6.2631   0.9885   44.477   10.269   42.116   22.671   45.086   11.519   5.9379   1.7733   6.5883   0.8742 -0.6503735 1.977070 
1 1 1   -2   32   30 o   12.483   0.7069  165.568   15.045  162.617   30.310  166.533   17.331   12.228   1.2394   12.738   0.6803 -0.5098495 1.413797 
1 1 1   -2   32   31 o   3.4981   0.9760   10.300   9.4262  -1.8823   20.918   13.404   10.559   3.4124   1.5193   3.5838   1.2254 -0.1713586 1.951937 
1 1 1   -2   32   32 o   11.663   0.6835  144.512   14.264  144.856   26.860  144.377   16.834   11.513   1.1665   11.813   0.7125 -0.2998943 1.366931 
1 1 1   -2   32   33 o   6.8453   0.9434   47.015   10.916   69.427   23.341   40.740   12.350   7.5401   1.5975   6.1505   1.0040 1.389646 1.886781 
1 1 1   -2   32   34 f   6.9835   1.1233   60.107   15.139   65.291   23.722   56.544   19.665   7.1525   1.6858   6.8145   1.4848 0.3380399 2.246506 
1 1 1   -2   33    1 f   18.953   0.6466  361.329   24.509  361.329   24.509   0.0000   0.0000   18.953   0.6466  ?   ?       ?      ? 
1 1 1   -2   33    2 o   10.784   0.6882  117.087   14.844  117.087   14.844   0.0000   0.0000   10.784   0.6882  ?   ?       ?      ? 
1 1 1   -2   33    3 o   7.7414   0.7949   60.474   12.307   60.474   12.307   0.0000   0.0000   7.7414   0.7949  ?   ?       ?      ? 
1 1 1   -2   33    4 o   5.4621   1.0462   31.285   11.013   31.285   11.013   0.0000   0.0000   5.4621   1.0462  ?   ?       ?      ? 
1 1 1   -2   33    5 o   24.773   0.6666  617.784   33.028  617.784   33.028   0.0000   0.0000   24.773   0.6666  ?   ?       ?      ? 
1 1 1   -2   33    6 o   3.4162   1.2173   10.339   10.485   10.339   10.485   0.0000   0.0000   3.4162   1.2173  ?   ?       ?      ? 
1 1 1   -2   33    7 o   9.7999   0.7243   96.816   14.196   96.816   14.196   0.0000   0.0000   9.7999   0.7243  ?   ?       ?      ? 
1 1 1   -2   33    8 o   10.938   0.7119  120.579   15.574  120.579   15.574   0.0000   0.0000   10.938   0.7119  ?   ?       ?      ? 
1 1 1   -2   33    9 o   16.216   0.9930  267.054   32.205  267.054   32.205   0.0000   0.0000   16.216   0.9930  ?   ?       ?      ? 
1 1 1   -2   33   10 o   17.077   0.9938  296.249   33.942  296.249   33.942   0.0000   0.0000   17.077   0.9938  ?   ?       ?      ? 
1 1 1   -2   33   11 o   8.9217   1.2723   81.722   22.701   81.722   22.701   0.0000   0.0000   8.9217   1.2723  ?   ?       ?      ? 
1 1 1   -2   33   12 o   14.364   0.9075  209.233   26.071  209.233   26.071   0.0000   0.0000   14.364   0.9075  ?   ?       ?      ? 
1 1 1   -2   33   13 o   13.201   0.9093  176.828   24.007  176.828   24.007   0.0000   0.0000   13.201   0.9093  ?   ?       ?      ? 
1 1 1   -2   33   14 o   11.211   1.1722  128.866   26.284  128.866   26.284   0.0000   0.0000   11.211   1.1722  ?   ?       ?      ? 
1 1 1   -2   33   15 o   20.442   0.7003  421.880   28.630  421.880   28.630   0.0000   0.0000   20.442   0.7003  ?   ?       ?      ? 
1 1 1   -2   33   16 o   3.3744   1.3800   4.9488   14.792   4.9488   14.792   0.0000   0.0000   3.3744   1.3800  ?   ?       ?      ? 
1 1 1   -2   33   17 o   23.923   0.7071  578.886   33.834  578.886   33.834   0.0000   0.0000   23.923   0.7071  ?   ?       ?      ? 
1 1 1   -2   33   18 o   11.952   0.8370  145.277   20.008  145.277   20.008   0.0000   0.0000   11.952   0.8370  ?   ?       ?      ? 
1 1 1   -2   33   19 o   15.750   0.7535  251.666   23.735  251.666   23.735   0.0000   0.0000   15.750   0.7535  ?   ?       ?      ? 
1 1 1   -2   33   20 o   20.366   0.7268  420.712   29.605  420.712   29.605   0.0000   0.0000   20.366   0.7268  ?   ?       ?      ? 
1 1 1   -2   33   21 o   15.060   0.7725  230.840   23.266  230.840   23.266   0.0000   0.0000   15.060   0.7725  ?   ?       ?      ? 
1 1 1   -2   33   22 o   2.8994   1.2961  -5.0146   15.389  -5.0146   15.389   0.0000   0.0000   2.8994   1.2961  ?   ?       ?      ? 
1 1 1   -2   33   23 o   4.2698   1.5392   17.463   16.810   17.463   16.810   0.0000   0.0000   4.2698   1.5392  ?   ?       ?      ? 
1 1 1   -2   33   24 o   10.010   0.9333  103.342   18.686  103.342   18.686   0.0000   0.0000   10.010   0.9333  ?   ?       ?      ? 
1 1 1   -2   33   25 o   14.085   0.4737  194.935   13.098  241.361   21.126  165.944   16.694   15.395   0.6861   12.776   0.6533 2.619048 0.9474308 
1 1 1   -2   33   26 o   6.2897   0.7061   40.060   7.8650   46.155   14.909   37.710   9.2580   6.5140   1.1882   6.0654   0.7632 0.4486427 1.412169 
1 1 1   -2   33   27 o   15.463   0.4773  240.528   14.621  274.456   22.657  216.318   19.139   16.373   0.6919   14.552   0.6576 1.820898 0.9545391 
1 1 1   -2   33   28 o   4.0860   0.8923   16.315   7.3372   24.620   14.202   13.292   8.5694   4.6535   1.4067   3.5184   1.0981 1.135125 1.784553 
1 1 1   -2   33   29 o   7.1550   0.9362   56.212   9.9780   58.961   23.769   55.623   10.994   6.9733   1.7160   7.3368   0.7492 -0.3634696 1.872392 
1 1 1   -2   33   30 o   12.591   0.6611  161.634   14.517  180.337   29.238  155.514   16.725   12.897   1.1335   12.285   0.6807 0.6117105 1.322164 
1 1 1   -2   33   31 o   5.7068   1.0212   35.906   11.227   0.0000   0.0000   35.906   11.227  ?   ?    5.7068   1.0212      ?      ? 
1 1 1   -2   33   32 o   7.8797   0.8729   67.414   11.478   76.352   23.411   64.586   13.169   7.9443   1.5289   7.8151   0.8425 0.1292214 1.745730 
1 1 1   -2   33   33 o   4.4630   1.0447   18.333   9.7716   40.304   20.161   11.587   11.171   5.5537   1.6754   3.3724   1.2485 2.181361 2.089416 
1 1 1   -2   34    1 o   16.688   0.6453  280.401   21.538  280.401   21.538   0.0000   0.0000   16.688   0.6453  ?   ?       ?      ? 
1 1 1   -2   34    2 o   66.795   1.1656  4561.04  155.710  4561.04  155.710   0.0000   0.0000   66.795   1.1656  ?   ?       ?      ? 
1 1 1   -2   34    3 o   11.373   0.6951  130.372   15.810  130.372   15.810   0.0000   0.0000   11.373   0.6951  ?   ?       ?      ? 
1 1 1   -2   34    4 o   14.566   0.6535  213.692   19.040  213.692   19.040   0.0000   0.0000   14.566   0.6535  ?   ?       ?      ? 
1 1 1   -2   34    5 o   16.608   0.6487  277.800   21.548  277.800   21.548   0.0000   0.0000   16.608   0.6487  ?   ?       ?      ? 
1 1 1   -2   34    6 o   7.8500   0.8204   62.336   12.880   62.336   12.880   0.0000   0.0000   7.8500   0.8204  ?   ?       ?      ? 
1 1 1   -2   34    7 o   20.594   0.6476  427.227   26.674  427.227   26.674   0.0000   0.0000   20.594   0.6476  ?   ?       ?      ? 
1 1 1   -2   34    8 o   24.096   0.6690  585.272   32.241  585.272   32.241   0.0000   0.0000   24.096   0.6690  ?   ?       ?      ? 
1 1 1   -2   34    9 o   19.866   0.9935  401.777   39.474  401.777   39.474   0.0000   0.0000   19.866   0.9935  ?   ?       ?      ? 
1 1 1   -2   34   10 o   20.192   0.9976  415.368   40.286  415.368   40.286   0.0000   0.0000   20.192   0.9976  ?   ?       ?      ? 
1 1 1   -2   34   11 o   28.247   1.0485  815.267   59.236  815.267   59.236   0.0000   0.0000   28.247   1.0485  ?   ?       ?      ? 
1 1 1   -2   34   12 o   5.9913   1.4985   39.009   17.910   39.009   17.910   0.0000   0.0000   5.9913   1.4985  ?   ?       ?      ? 
1 1 1   -2   34   13 o   23.444   0.9442  560.664   44.270  560.664   44.270   0.0000   0.0000   23.444   0.9442  ?   ?       ?      ? 
1 1 1   -2   34   14 o   19.201   0.6991  372.964   26.848  372.964   26.848   0.0000   0.0000   19.201   0.6991  ?   ?       ?      ? 
1 1 1   -2   34   15 o   9.4414   0.9115   90.969   17.212   90.969   17.212   0.0000   0.0000   9.4414   0.9115  ?   ?       ?      ? 
1 1 1   -2   34   16 o   4.2539   1.4781   17.636   15.388   17.636   15.388   0.0000   0.0000   4.2539   1.4781  ?   ?       ?      ? 
1 1 1   -2   34   17 o   11.417   0.8456  132.866   19.309  132.866   19.309   0.0000   0.0000   11.417   0.8456  ?   ?       ?      ? 
1 1 1   -2   34   18 o   17.603   0.7282  314.702   25.638  314.702   25.638   0.0000   0.0000   17.603   0.7282  ?   ?       ?      ? 
1 1 1   -2   34   19 o   12.970   0.8021  171.609   20.808  171.609   20.808   0.0000   0.0000   12.970   0.8021  ?   ?       ?      ? 
1 1 1   -2   34   20 o   11.922   0.8532  145.502   20.344  145.502   20.344   0.0000   0.0000   11.922   0.8532  ?   ?       ?      ? 
1 1 1   -2   34   21 o   4.7122   1.4893   23.943   15.711   23.943   15.711   0.0000   0.0000   4.7122   1.4893  ?   ?       ?      ? 
1 1 1   -2   34   22 o   11.001   0.8860  124.529   19.494  124.529   19.494   0.0000   0.0000   11.001   0.8860  ?   ?       ?      ? 
1 1 1   -2   34   23 o   13.061   0.8493  175.518   22.184  175.518   22.184   0.0000   0.0000   13.061   0.8493  ?   ?       ?      ? 
1 1 1   -2   34   24 o   2.5080   1.1757 -13.0919   14.855 -13.0919   14.855   0.0000   0.0000   2.5080   1.1757  ?   ?       ?      ? 
1 1 1   -2   34   25 o   16.281   0.7762  273.158   25.273  273.158   25.273   0.0000   0.0000   16.281   0.7762  ?   ?       ?      ? 
1 1 1   -2   34   26 o   9.6356   0.9442   97.537   18.196   97.537   18.196   0.0000   0.0000   9.6356   0.9442  ?   ?       ?      ? 
1 1 1   -2   34   27 o   4.2474   0.8322   20.341   6.6026   17.709   14.112   21.079   7.4707   4.0719   1.4155   4.4228   0.8756 -0.3508878 1.664382 
1 1 1   -2   34   28 o   3.8300   0.8694   17.802   7.2840  -5.4586   20.859   21.033   7.7733   3.2631   1.4794   4.3969   0.9138 -1.133828 1.738856 
1 1 1   -2   34   29 o   5.7274   0.9763   29.645   8.7789   56.415   22.091   24.624   9.5667   6.7565   1.6493   4.6982   1.0451 2.058248 1.952509 
1 1 1   -2   34   30 o   10.525   0.6535  100.072   11.892  158.551   25.903   84.455   13.386   12.055   1.0744   8.9955   0.7441 3.059023 1.306903 
1 1 1   -2   34   31 o   3.0202   0.9212  -0.1536   7.4879   15.792   19.140  -3.0351   8.1364   3.9824   1.5909   2.0581   0.9293 1.924270 1.842464 
1 1 1   -2   35    1 o   17.060   0.6507  293.456   22.203  293.456   22.203   0.0000   0.0000   17.060   0.6507  ?   ?       ?      ? 
1 1 1   -2   35    2 o   3.2577   1.1859   9.0700   10.014   9.0700   10.014   0.0000   0.0000   3.2577   1.1859  ?   ?       ?      ? 
1 1 1   -2   35    3 o   23.962   0.6786  579.460   32.522  579.460   32.522   0.0000   0.0000   23.962   0.6786  ?   ?       ?      ? 
1 1 1   -2   35    4 o   18.710   0.6500  353.098   24.324  353.098   24.324   0.0000   0.0000   18.710   0.6500  ?   ?       ?      ? 
1 1 1   -2   35    5 o   17.820   0.6496  320.372   23.151  320.372   23.151   0.0000   0.0000   17.820   0.6496  ?   ?       ?      ? 
1 1 1   -2   35    6 o   29.690   0.7129  891.216   42.331  891.216   42.331   0.0000   0.0000   29.690   0.7129  ?   ?       ?      ? 
1 1 1   -2   35    7 o   17.004   0.6502  291.865   22.113  291.865   22.113   0.0000   0.0000   17.004   0.6502  ?   ?       ?      ? 
1 1 1   -2   35    8 f   14.673   0.6614  217.467   19.409  217.467   19.409   0.0000   0.0000   14.673   0.6614  ?   ?       ?      ? 
1 1 1   -2   35    9 o   22.540   1.0018  520.122   45.163  520.122   45.163   0.0000   0.0000   22.540   1.0018  ?   ?       ?      ? 
1 1 1   -2   35   10 o   10.996   1.1402  124.747   25.076  124.747   25.076   0.0000   0.0000   10.996   1.1402  ?   ?       ?      ? 
1 1 1   -2   35   11 o   2.9294   1.2974  -3.9312   15.055  -3.9312   15.055   0.0000   0.0000   2.9294   1.2974  ?   ?       ?      ? 
1 1 1   -2   35   12 o   18.696   0.8878  356.621   33.195  356.621   33.195   0.0000   0.0000   18.696   0.8878  ?   ?       ?      ? 
1 1 1   -2   35   13 o   27.979   0.9849  803.099   55.111  803.099   55.111   0.0000   0.0000   27.979   0.9849  ?   ?       ?      ? 
1 1 1   -2   35   14 o   15.301   0.7246  237.597   22.175  237.597   22.175   0.0000   0.0000   15.301   0.7246  ?   ?       ?      ? 
1 1 1   -2   35   15 o   23.940   0.7080  581.822   33.899  581.822   33.899   0.0000   0.0000   23.940   0.7080  ?   ?       ?      ? 
1 1 1   -2   35   16 o   5.6547   1.3681   35.116   15.305   35.116   15.305   0.0000   0.0000   5.6547   1.3681  ?   ?       ?      ? 
1 1 1   -2   35   17 o   18.266   0.7121  339.175   26.014  339.175   26.014   0.0000   0.0000   18.266   0.7121  ?   ?       ?      ? 
1 1 1   -2   35   18 o   26.827   0.7244  732.627   38.869  732.627   38.869   0.0000   0.0000   26.827   0.7244  ?   ?       ?      ? 
1 1 1   -2   35   19 o   11.618   0.8292  138.353   19.267  138.353   19.267   0.0000   0.0000   11.618   0.8292  ?   ?       ?      ? 
1 1 1   -2   35   20 o   10.651   0.9174  117.162   19.542  117.162   19.542   0.0000   0.0000   10.651   0.9174  ?   ?       ?      ? 
1 1 1   -2   35   21 o   11.042   0.8793  125.874   19.418  125.874   19.418   0.0000   0.0000   11.042   0.8793  ?   ?       ?      ? 
1 1 1   -2   35   22 o   14.595   0.7735  218.915   22.579  218.915   22.579   0.0000   0.0000   14.595   0.7735  ?   ?       ?      ? 
1 1 1   -2   35   23 o   4.8507   1.5288   26.827   16.564   26.827   16.564   0.0000   0.0000   4.8507   1.5288  ?   ?       ?      ? 
1 1 1   -2   35   24 o   4.4140   1.4877   21.561   15.560   21.561   15.560   0.0000   0.0000   4.4140   1.4877  ?   ?       ?      ? 
1 1 1   -2   35   25 o   3.9954   1.4815   15.909   15.743   15.909   15.743   0.0000   0.0000   3.9954   1.4815  ?   ?       ?      ? 
1 1 1   -2   35   26 o   10.419   0.9158  114.493   19.082  114.493   19.082   0.0000   0.0000   10.419   0.9158  ?   ?       ?      ? 
1 1 1   -2   35   27 o   10.180   0.9483  110.460   19.307  110.460   19.307   0.0000   0.0000   10.180   0.9483  ?   ?       ?      ? 
1 1 1   -2   35   28 o   6.2095   0.8819   30.406   8.0216   71.477   22.141   24.201   8.6063   7.7345   1.4853   4.6846   0.9511 3.049915 1.763715 
1 1 1   -2   35   29 o   9.1972   0.7313   82.822   10.719  110.314   25.306   76.812   11.832   9.8080   1.2901   8.5863   0.6890 1.221647 1.462541 
1 1 1   -2   36    1 o   7.9641   0.7547   64.333   12.021   64.333   12.021   0.0000   0.0000   7.9641   0.7547  ?   ?       ?      ? 
1 1 1   -2   36    2 o   9.7879   0.7233   97.063   14.159   97.063   14.159   0.0000   0.0000   9.7879   0.7233  ?   ?       ?      ? 
1 1 1   -2   36    3 o   19.245   0.6596  374.452   25.388  374.452   25.388   0.0000   0.0000   19.245   0.6596  ?   ?       ?      ? 
1 1 1   -2   36    4 o   9.9825   0.7356  101.023   14.686  101.023   14.686   0.0000   0.0000   9.9825   0.7356  ?   ?       ?      ? 
1 1 1   -2   36    5 o   12.767   0.6844  164.960   17.476  164.960   17.476   0.0000   0.0000   12.767   0.6844  ?   ?       ?      ? 
1 1 1   -2   36    6 o   14.092   0.6669  200.876   18.795  200.876   18.795   0.0000   0.0000   14.092   0.6669  ?   ?       ?      ? 
1 1 1   -2   36    7 o   19.668   0.6570  391.272   25.844  391.272   25.844   0.0000   0.0000   19.668   0.6570  ?   ?       ?      ? 
1 1 1   -2   36    8 o   29.810   1.0733  916.724   63.988  916.724   63.988   0.0000   0.0000   29.810   1.0733  ?   ?       ?      ? 
1 1 1   -2   36    9 f   22.147   1.0051  504.650   44.521  504.650   44.521   0.0000   0.0000   22.147   1.0051  ?   ?       ?      ? 
1 1 1   -2   36   10 o   16.834   1.0055  291.946   33.854  291.946   33.854   0.0000   0.0000   16.834   1.0055  ?   ?       ?      ? 
1 1 1   -2   36   11 o   19.943   0.8930  407.538   35.618  407.538   35.618   0.0000   0.0000   19.943   0.8930  ?   ?       ?      ? 
1 1 1   -2   36   12 o   19.672   0.8915  396.772   35.077  396.772   35.077   0.0000   0.0000   19.672   0.8915  ?   ?       ?      ? 
1 1 1   -2   36   13 o   13.663   1.0166  192.951   27.780  192.951   27.780   0.0000   0.0000   13.663   1.0166  ?   ?       ?      ? 
1 1 1   -2   36   14 o   10.561   0.8563  114.291   18.087  114.291   18.087   0.0000   0.0000   10.561   0.8563  ?   ?       ?      ? 
1 1 1   -2   36   15 o   14.015   0.7419  200.246   20.796  200.246   20.796   0.0000   0.0000   14.015   0.7419  ?   ?       ?      ? 
1 1 1   -2   36   16 o   13.977   0.7497  199.428   20.957  199.428   20.957   0.0000   0.0000   13.977   0.7497  ?   ?       ?      ? 
1 1 1   -2   36   17 o   11.353   0.8260  132.355   18.755  132.355   18.755   0.0000   0.0000   11.353   0.8260  ?   ?       ?      ? 
1 1 1   -2   36   18 o   5.9599   1.3102   39.341   15.192   39.341   15.192   0.0000   0.0000   5.9599   1.3102  ?   ?       ?      ? 
1 1 1   -2   36   19 o   13.339   0.7778  182.828   20.750  182.828   20.750   0.0000   0.0000   13.339   0.7778  ?   ?       ?      ? 
1 1 1   -2   36   20 o   14.242   0.7862  209.301   22.393  209.301   22.393   0.0000   0.0000   14.242   0.7862  ?   ?       ?      ? 
1 1 1   -2   36   21 o   5.6204   1.4071   36.344   15.782   36.344   15.782   0.0000   0.0000   5.6204   1.4071  ?   ?       ?      ? 
1 1 1   -2   36   22 o   12.503   0.8166  162.417   20.420  162.417   20.420   0.0000   0.0000   12.503   0.8166  ?   ?       ?      ? 
1 1 1   -2   36   23 o   9.2731   0.9661   90.938   17.918   90.938   17.918   0.0000   0.0000   9.2731   0.9661  ?   ?       ?      ? 
1 1 1   -2   36   24 o   11.040   0.8940  128.478   19.739  128.478   19.739   0.0000   0.0000   11.040   0.8940  ?   ?       ?      ? 
1 1 1   -2   36   25 o   3.7368   1.4568   12.943   15.704   12.943   15.704   0.0000   0.0000   3.7368   1.4568  ?   ?       ?      ? 
1 1 1   -2   36   26 o   9.5953   0.9875   99.216   18.951   99.216   18.951   0.0000   0.0000   9.5953   0.9875  ?   ?       ?      ? 
1 1 1   -2   36   27 o   8.3155   1.0766   76.269   17.905   76.269   17.905   0.0000   0.0000   8.3155   1.0766  ?   ?       ?      ? 
1 1 1   -2   37    1 o   17.728   0.6802  318.823   24.118  318.823   24.118   0.0000   0.0000   17.728   0.6802  ?   ?       ?      ? 
1 1 1   -2   37    2 o   7.6347   0.7707   59.371   11.768   59.371   11.768   0.0000   0.0000   7.6347   0.7707  ?   ?       ?      ? 
1 1 1   -2   37    3 o   13.789   0.6707  192.837   18.497  192.837   18.497   0.0000   0.0000   13.789   0.6707  ?   ?       ?      ? 
1 1 1   -2   37    4 o   13.057   0.6807  172.971   17.774  172.971   17.774   0.0000   0.0000   13.057   0.6807  ?   ?       ?      ? 
1 1 1   -2   37    5 o   16.528   0.6587  276.953   21.775  276.953   21.775   0.0000   0.0000   16.528   0.6587  ?   ?       ?      ? 
1 1 1   -2   37    6 o   17.378   0.6559  306.162   22.795  306.162   22.795   0.0000   0.0000   17.378   0.6559  ?   ?       ?      ? 
1 1 1   -2   37    7 o   13.208   0.6800  177.078   17.962  177.078   17.962   0.0000   0.0000   13.208   0.6800  ?   ?       ?      ? 
1 1 1   -2   37    8 o   18.669   0.9968  360.021   37.217  360.021   37.217   0.0000   0.0000   18.669   0.9968  ?   ?       ?      ? 
1 1 1   -2   37    9 o   9.3812   1.1892   92.240   22.313   92.240   22.313   0.0000   0.0000   9.3812   1.1892  ?   ?       ?      ? 
1 1 1   -2   37   10 o   12.368   1.0774  159.207   26.651  159.207   26.651   0.0000   0.0000   12.368   1.0774  ?   ?       ?      ? 
1 1 1   -2   37   11 o   6.6870   1.3850   49.292   17.913   49.292   17.913   0.0000   0.0000   6.6870   1.3850  ?   ?       ?      ? 
1 1 1   -2   37   12 o   2.9370   1.2824  -1.3004   14.237  -1.3004   14.237   0.0000   0.0000   2.9370   1.2824  ?   ?       ?      ? 
1 1 1   -2   37   13 f   22.464   0.9392  522.161   42.196  522.161   42.196   0.0000   0.0000   22.464   0.9392  ?   ?       ?      ? 
1 1 1   -2   37   14 o   12.358   0.7659  156.430   18.930  156.430   18.930   0.0000   0.0000   12.358   0.7659  ?   ?       ?      ? 
1 1 1   -2   37   15 o   4.8349   1.4005   26.084   14.324   26.084   14.324   0.0000   0.0000   4.8349   1.4005  ?   ?       ?      ? 
1 1 1   -2   37   16 o   6.8674   1.1031   49.893   15.151   49.893   15.151   0.0000   0.0000   6.8674   1.1031  ?   ?       ?      ? 
1 1 1   -2   37   17 o   11.566   0.7952  138.240   18.393  138.240   18.393   0.0000   0.0000   11.566   0.7952  ?   ?       ?      ? 
1 1 1   -2   37   18 o   7.7928   1.0423   64.460   16.244   64.460   16.244   0.0000   0.0000   7.7928   1.0423  ?   ?       ?      ? 
1 1 1   -2   37   19 f   6.2892   1.2899   44.590   15.681   44.590   15.681   0.0000   0.0000   6.2892   1.2899  ?   ?       ?      ? 
1 1 1   -2   37   20 o   3.4977   1.3808   9.6973   14.261   9.6973   14.261   0.0000   0.0000   3.4977   1.3808  ?   ?       ?      ? 
1 1 1   -2   37   21 o   3.8955   1.4524   15.140   15.171   15.140   15.171   0.0000   0.0000   3.8955   1.4524  ?   ?       ?      ? 
1 1 1   -2   37   22 o   11.216   0.8809  132.829   19.760  132.829   19.760   0.0000   0.0000   11.216   0.8809  ?   ?       ?      ? 
1 1 1   -2   37   23 o   13.401   0.8216  188.884   22.020  188.884   22.020   0.0000   0.0000   13.401   0.8216  ?   ?       ?      ? 
1 1 1   -2   37   24 o   12.748   0.8303  171.780   21.171  171.780   21.171   0.0000   0.0000   12.748   0.8303  ?   ?       ?      ? 
1 1 1   -2   37   25 o   5.9952   1.3540   43.083   15.851   43.083   15.851   0.0000   0.0000   5.9952   1.3540  ?   ?       ?      ? 
1 1 1   -2   38    1 o   8.4069   0.8594   72.591   14.449   72.591   14.449   0.0000   0.0000   8.4069   0.8594  ?   ?       ?      ? 
1 1 1   -2   38    2 f   6.5620   1.0429   44.786   13.687   44.786   13.687   0.0000   0.0000   6.5620   1.0429  ?   ?       ?      ? 
1 1 1   -2   38    3 o   18.290   0.6895  340.429   25.223  340.429   25.223   0.0000   0.0000   18.290   0.6895  ?   ?       ?      ? 
1 1 1   -2   38    4 o   15.497   0.7095  244.693   21.990  244.693   21.990   0.0000   0.0000   15.497   0.7095  ?   ?       ?      ? 
1 1 1   -2   38    5 o   7.5208   0.9830   58.646   14.786   58.646   14.786   0.0000   0.0000   7.5208   0.9830  ?   ?       ?      ? 
1 1 1   -2   38    6 o   9.5038   0.8551   92.891   16.253   92.891   16.253   0.0000   0.0000   9.5038   0.8551  ?   ?       ?      ? 
1 1 1   -2   38    7 f   12.724   0.7652  165.672   19.473  165.672   19.473   0.0000   0.0000   12.724   0.7652  ?   ?       ?      ? 
1 1 1   -2   38    8 o   13.061   1.1357  179.595   29.666  179.595   29.666   0.0000   0.0000   13.061   1.1357  ?   ?       ?      ? 
1 1 1   -2   38    9 f   23.462   1.0261  574.925   48.150  574.925   48.150   0.0000   0.0000   23.462   1.0261  ?   ?       ?      ? 
1 1 1   -2   38   10 o   23.208   1.0257  563.435   47.608  563.435   47.608   0.0000   0.0000   23.208   1.0257  ?   ?       ?      ? 
1 1 1   -2   38   11 o   7.2775   1.2044   56.508   17.531   56.508   17.531   0.0000   0.0000   7.2775   1.2044  ?   ?       ?      ? 
1 1 1   -2   38   12 o   14.124   0.9198  207.859   25.984  207.859   25.984   0.0000   0.0000   14.124   0.9198  ?   ?       ?      ? 
1 1 1   -2   38   13 o   2.5149   1.1075  -1.6850   10.818  -1.6850   10.818   0.0000   0.0000   2.5149   1.1075  ?   ?       ?      ? 
1 1 1   -2   38   14 f   11.941   0.7700  147.351   18.390  147.351   18.390   0.0000   0.0000   11.941   0.7700  ?   ?       ?      ? 
1 1 1   -2   38   15 o   3.9071   1.3849   15.766   13.552   15.766   13.552   0.0000   0.0000   3.9071   1.3849  ?   ?       ?      ? 
1 1 1   -2   38   16 o   9.7933   0.8715  100.225   17.070  100.225   17.070   0.0000   0.0000   9.7933   0.8715  ?   ?       ?      ? 
1 1 1   -2   38   17 o   5.3589   1.3894   33.286   15.016   33.286   15.016   0.0000   0.0000   5.3589   1.3894  ?   ?       ?      ? 
1 1 1   -2   38   18 o   6.5961   1.1891   48.639   15.109   48.639   15.109   0.0000   0.0000   6.5961   1.1891  ?   ?       ?      ? 
1 1 1   -2   38   19 o   5.3677   1.3733   33.868   14.803   33.868   14.803   0.0000   0.0000   5.3677   1.3733  ?   ?       ?      ? 
1 1 1   -2   38   20 o   12.221   0.8087  156.812   19.767  156.812   19.767   0.0000   0.0000   12.221   0.8087  ?   ?       ?      ? 
1 1 1   -2   38   21 o   9.8920   0.9037  104.301   17.879  104.301   17.879   0.0000   0.0000   9.8920   0.9037  ?   ?       ?      ? 
1 1 1   -2   38   22 o   7.1440   1.1502   57.011   16.435   57.011   16.435   0.0000   0.0000   7.1440   1.1502  ?   ?       ?      ? 
1 1 1   -2   39    1 o   12.361   0.7506  156.898   18.556  156.898   18.556   0.0000   0.0000   12.361   0.7506  ?   ?       ?      ? 
1 1 1   -2   39    2 o   34.113   0.7929  1198.83   54.097  1198.83   54.097   0.0000   0.0000   34.113   0.7929  ?   ?       ?      ? 
1 1 1   -2   39    3 o   3.2771   1.2785   8.1582   12.103   8.1582   12.103   0.0000   0.0000   3.2771   1.2785  ?   ?       ?      ? 
1 1 1   -2   39    4 o   8.7235   0.8676   78.953   15.137   78.953   15.137   0.0000   0.0000   8.7235   0.8676  ?   ?       ?      ? 
1 1 1   -2   39    5 o   4.9439   1.3198   27.555   13.294   27.555   13.294   0.0000   0.0000   4.9439   1.3198  ?   ?       ?      ? 
1 1 1   -2   39    6 o   4.2247   1.5872   17.375   18.185   17.375   18.185   0.0000   0.0000   4.2247   1.5872  ?   ?       ?      ? 
1 1 1   -2   39    7 o   8.7845   0.9064   80.629   15.925   80.629   15.925   0.0000   0.0000   8.7845   0.9064  ?   ?       ?      ? 
1 1 1   -2   39    8 o   9.0864   1.3317   90.767   24.200   90.767   24.200   0.0000   0.0000   9.0864   1.3317  ?   ?       ?      ? 
1 1 1   -2   39    9 o   18.921   1.0575  380.796   40.015  380.796   40.015   0.0000   0.0000   18.921   1.0575  ?   ?       ?      ? 
1 1 1   -2   39   10 o   13.279   1.1456  189.674   30.424  189.674   30.424   0.0000   0.0000   13.279   1.1456  ?   ?       ?      ? 
1 1 1   -2   39   11 o   9.5446   1.2441   99.392   23.748   99.392   23.748   0.0000   0.0000   9.5446   1.2441  ?   ?       ?      ? 
1 1 1   -2   39   12 o   6.5869   1.6034   51.745   20.925   51.745   20.925   0.0000   0.0000   6.5869   1.6034  ?   ?       ?      ? 
1 1 1   -2   39   13 o   11.636   0.8279  141.225   19.267  141.225   19.267   0.0000   0.0000   11.636   0.8279  ?   ?       ?      ? 
1 1 1   -2   39   14 f   4.9599   1.4552   28.905   15.376   28.905   15.376   0.0000   0.0000   4.9599   1.4552  ?   ?       ?      ? 
1 1 1   -2   39   15 o   4.4647   1.5229   22.957   16.307   22.957   16.307   0.0000   0.0000   4.4647   1.5229  ?   ?       ?      ? 
1 1 1   -2   39   16 o   9.7371   1.0021  101.937   19.514  101.937   19.514   0.0000   0.0000   9.7371   1.0021  ?   ?       ?      ? 
1 1 1   -2   39   17 o   9.6081   1.0313   99.932   19.818   99.932   19.818   0.0000   0.0000   9.6081   1.0313  ?   ?       ?      ? 
1 1 1   -2   39   18 o   14.683   0.7479  225.516   21.963  225.516   21.963   0.0000   0.0000   14.683   0.7479  ?   ?       ?      ? 
1 1 1   -2   39   19 o   4.9711   1.4165   30.152   14.765   30.152   14.765   0.0000   0.0000   4.9711   1.4165  ?   ?       ?      ? 
1 1 1   -2   39   20 o   6.6105   1.2400   50.875   15.791   50.875   15.791   0.0000   0.0000   6.6105   1.2400  ?   ?       ?      ? 
1 1 1   -2   40    1 o   13.111   0.7219  177.244   18.929  177.244   18.929   0.0000   0.0000   13.111   0.7219  ?   ?       ?      ? 
1 1 1   -2   40    2 o   1.6009   0.7870 -17.2459   8.7785 -17.2459   8.7785   0.0000   0.0000   1.6009   0.7870  ?   ?       ?      ? 
1 1 1   -2   40    3 o   12.419   0.7669  159.710   19.049  159.710   19.049   0.0000   0.0000   12.419   0.7669  ?   ?       ?      ? 
1 1 1   -2   40    4 o   10.615   0.8165  117.248   17.333  117.248   17.333   0.0000   0.0000   10.615   0.8165  ?   ?       ?      ? 
1 1 1   -2   40    5 o   10.165   0.8377  107.786   17.030  107.786   17.030   0.0000   0.0000   10.165   0.8377  ?   ?       ?      ? 
1 1 1   -2   40    6 o   7.4036   0.9977   58.233   14.773   58.233   14.773   0.0000   0.0000   7.4036   0.9977  ?   ?       ?      ? 
1 1 1   -2   40    7 o   10.597   0.8192  117.135   17.362  117.135   17.362   0.0000   0.0000   10.597   0.8192  ?   ?       ?      ? 
1 1 1   -2   40    8 o   6.4882   1.6488   51.329   21.440   51.329   21.440   0.0000   0.0000   6.4882   1.6488  ?   ?       ?      ? 
1 1 1   -2   40    9 o   13.103   1.1437  187.169   29.970  187.169   29.970   0.0000   0.0000   13.103   1.1437  ?   ?       ?      ? 
1 1 1   -2   40   10 o   6.9396   1.6701   59.508   22.899   59.508   22.899   0.0000   0.0000   6.9396   1.6701  ?   ?       ?      ? 
1 1 1   -2   40   11 f   7.7163   1.4874   70.674   22.122   70.674   22.122   0.0000   0.0000   7.7163   1.4874  ?   ?       ?      ? 
1 1 1   -2   40   12 o   13.355   1.0572  193.583   28.236  193.583   28.236   0.0000   0.0000   13.355   1.0572  ?   ?       ?      ? 
1 1 1   -2   40   13 o   5.0746   1.4282   30.923   15.107   30.923   15.107   0.0000   0.0000   5.0746   1.4282  ?   ?       ?      ? 
1 1 1   -2   40   14 o   3.4222   1.3757   9.4855   14.411   9.4855   14.411   0.0000   0.0000   3.4222   1.3757  ?   ?       ?      ? 
1 1 1   -2   40   15 o   6.9390   1.2407   55.677   16.587   55.677   16.587   0.0000   0.0000   6.9390   1.2407  ?   ?       ?      ? 
1 1 1   -2   40   16 o   14.009   0.8255  208.524   23.131  208.524   23.131   0.0000   0.0000   14.009   0.8255  ?   ?       ?      ? 
1 1 1   -2   41    1 o   3.2116   1.1420   10.425   9.2220   10.425   9.2220   0.0000   0.0000   3.2116   1.1420  ?   ?       ?      ? 
1 1 1   -2   41    2 o   2.4564   1.0680  -0.0163   9.7834  -0.0163   9.7834   0.0000   0.0000   2.4564   1.0680  ?   ?       ?      ? 
1 1 1   -2   41    3 o   3.9946   1.2946   18.074   11.815   18.074   11.815   0.0000   0.0000   3.9946   1.2946  ?   ?       ?      ? 
1 1 1   -2   41    4 o   4.5234   1.3481   23.990   13.112   23.990   13.112   0.0000   0.0000   4.5234   1.3481  ?   ?       ?      ? 
1 1 1   -2   41    5 o   3.3661   1.3163   9.8275   12.852   9.8275   12.852   0.0000   0.0000   3.3661   1.3163  ?   ?       ?      ? 
1 1 1   -2   41    6 o   7.7517   0.9986   64.824   15.482   64.824   15.482   0.0000   0.0000   7.7517   0.9986  ?   ?       ?      ? 
1 1 1   -2   41    7 f   13.409   0.7506  187.972   20.128  187.972   20.128   0.0000   0.0000   13.409   0.7506  ?   ?       ?      ? 
1 1 1   -2   41    8 o   7.3521   1.5437   66.157   21.976   66.157   21.976   0.0000   0.0000   7.3521   1.5437  ?   ?       ?      ? 
1 1 1   -2   41    9 o   5.8363   1.7155   44.446   21.352   44.446   21.352   0.0000   0.0000   5.8363   1.7155  ?   ?       ?      ? 
1 1 1   -2   41   10 o   4.2403   1.6526   19.895   20.206   19.895   20.206   0.0000   0.0000   4.2403   1.6526  ?   ?       ?      ? 
1 1 1   -2   41   11 o   3.4262   1.4836   5.1347   18.727   5.1347   18.727   0.0000   0.0000   3.4262   1.4836  ?   ?       ?      ? 
1 1 1   -1    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0    3 f   40.860   1.0942  1674.96   89.271  1674.96   89.271   0.0000   0.0000   40.860   1.0942   40.860   1.0942 -0.000000 0.000000 
1 1 1   -1    0    4 o   84.284   1.3691  7144.70  230.472  7297.00  325.794  6992.13  326.080   85.190   1.9143   83.378   1.9579 -0.000000 0.000000 
1 1 1   -1    0    5 o   8.4267   0.5288   72.733   8.7495   73.605   12.315   71.845   12.434   8.4813   0.7389   8.3722   0.7568 -0.000000 0.000000 
1 1 1   -1    0    6 o   47.995   0.8789  2311.63   84.239  2293.26  118.880  2330.17  119.387   47.803   1.2453   48.187   1.2406 -0.000000 0.000000 
1 1 1   -1    0    7 o   7.7916   0.5657   62.778   8.5538   67.523   12.044   57.949   12.150   8.1111   0.7577   7.4722   0.8404 -0.000000 0.000000 
1 1 1   -1    0    8 o   13.164   0.5598  175.468   14.596  184.323   20.519  166.398   20.766   13.510   0.7650   12.819   0.8176 -0.000000 0.000000 
1 1 1   -1    0    9 o   20.897   0.6056  440.393   25.121  478.147   35.302  401.664   35.755   21.817   0.8116   19.976   0.8991 -0.000000 0.000000 
1 1 1   -1    0   10 o   33.610   0.7200  1133.84   48.285  1156.66   67.939  1110.55   68.638   33.955   1.0024   33.266   1.0339 -0.000000 0.000000 
1 1 1   -1    0   11 f   32.085   0.7057  1033.24   45.178  1037.13   63.492  1029.25   64.298   32.147   0.9896   32.023   1.0062 -0.000000 0.000000 
1 1 1   -1    0   12 o   33.634   0.7231  1135.60   48.533  1114.57   68.236  1157.13   69.044   33.318   1.0262   33.951   1.0189 -0.000000 0.000000 
1 1 1   -1    0   13 o   8.2475   0.6496   71.036   10.273   77.926   14.297   63.683   14.770   8.7035   0.8393   7.7914   0.9916 -0.000000 0.000000 
1 1 1   -1    0   14 o   18.527   0.6051  345.720   22.282  321.968   31.115  370.721   31.922   17.866   0.8756   19.187   0.8355 -0.000000 0.000000 
1 1 1   -1    0   15 o   30.102   0.6997  913.735   41.859  989.823   58.660  834.795   59.749   31.395   0.9361   28.809   1.0401 -0.000000 0.000000 
1 1 1   -1    0   16 o   12.522   0.6155  159.160   15.235  156.692   21.132  161.831   21.985   12.422   0.8601   12.622   0.8807 -0.000000 0.000000 
1 1 1   -1    0   17 o   3.1637   1.0756   14.494   7.9764   11.593   10.941   17.786   11.654   2.8227   1.4761   3.5047   1.5648 -0.000000 0.000000 
1 1 1   -1    0   18 o   35.217   0.7501  1244.58   52.702  1192.06   73.756  1299.37   75.332   34.455   1.0727   35.980   1.0489 -0.000000 0.000000 
1 1 1   -1    0   19 o   37.872   0.7820  1439.71   59.102  1449.40   82.723  1429.62   84.471   38.004   1.0904   37.739   1.1214 -0.000000 0.000000 
1 1 1   -1    0   20 o   19.910   0.6393  398.376   25.292  366.717   35.011  432.928   36.576   19.077   0.9225   20.744   0.8853 -0.000000 0.000000 
1 1 1   -1    0   21 o   53.609   1.3831  2883.64  148.074   0.0000   0.0000  2883.64  148.074   53.609   1.3831   53.609   1.3831 -0.000000 0.000000 
1 1 1   -1    0   22 o   24.618   0.9715  609.294   47.664   0.0000   0.0000  609.294   47.664   24.618   0.9715   24.618   0.9715 -0.000000 0.000000 
1 1 1   -1    0   23 o   2.2448   1.4477  -0.2268   15.075   0.0000   0.0000  -0.2268   15.075   2.2448   1.4477   2.2448   1.4477 -0.000000 0.000000 
1 1 1   -1    0   24 o   33.042   1.0359  1095.97   68.301  1095.97   68.301   0.0000   0.0000   33.042   1.0359   33.042   1.0359 -0.000000 0.000000 
1 1 1   -1    0   25 o   31.549   1.0185  999.310   64.114  999.310   64.114   0.0000   0.0000   31.549   1.0185   31.549   1.0185 -0.000000 0.000000 
1 1 1   -1    0   26 o   22.931   0.9820  529.239   44.848  529.239   44.848   0.0000   0.0000   22.931   0.9820   22.931   0.9820 -0.000000 0.000000 
1 1 1   -1    0   27 o   39.462   0.8201  1560.45   64.664  1560.45   64.664   0.0000   0.0000   39.462   0.8201   39.462   0.8201 -0.000000 0.000000 
1 1 1   -1    0   28 o   20.110   0.7299  406.289   29.271  406.289   29.271   0.0000   0.0000   20.110   0.7299   20.110   0.7299 -0.000000 0.000000 
1 1 1   -1    0   29 o   5.9472   1.6463   42.683   16.937   42.683   16.937   0.0000   0.0000   5.9472   1.6463   5.9472   1.6463 -0.000000 0.000000 
1 1 1   -1    0   30 o   31.874   0.7586  1018.82   48.296  1018.82   48.296   0.0000   0.0000   31.874   0.7586   31.874   0.7586 -0.000000 0.000000 
1 1 1   -1    0   31 o   6.6304   1.4607   50.017   16.947   50.017   16.947   0.0000   0.0000   6.6304   1.4607   6.6304   1.4607 -0.000000 0.000000 
1 1 1   -1    0   32 o   17.132   0.7374  295.579   25.160  295.579   25.160   0.0000   0.0000   17.132   0.7374   17.132   0.7374 -0.000000 0.000000 
1 1 1   -1    0   33 o   13.036   0.8274  172.343   21.372  172.343   21.372   0.0000   0.0000   13.036   0.8274   13.036   0.8274 -0.000000 0.000000 
1 1 1   -1    0   34 o   3.0140   1.6875   12.366   15.272   12.366   15.272   0.0000   0.0000   3.0140   1.6875   3.0140   1.6875 -0.000000 0.000000 
1 1 1   -1    0   35 o   29.282   0.7480  860.998   43.739  860.998   43.739   0.0000   0.0000   29.282   0.7480   29.282   0.7480 -0.000000 0.000000 
1 1 1   -1    0   36 o   9.0123   1.0295   84.669   17.930   84.669   17.930   0.0000   0.0000   9.0123   1.0295   9.0123   1.0295 -0.000000 0.000000 
1 1 1   -1    0   37 o   21.402   0.7180  460.727   30.655  460.727   30.655   0.0000   0.0000   21.402   0.7180   21.402   0.7180 -0.000000 0.000000 
1 1 1   -1    0   38 o   27.752   0.7432  774.056   41.184  774.056   41.184   0.0000   0.0000   27.752   0.7432   27.752   0.7432 -0.000000 0.000000 
1 1 1   -1    0   39 o   7.4096   1.8469   64.902   23.681   64.902   23.681   0.0000   0.0000   7.4096   1.8469   7.4096   1.8469 -0.000000 0.000000 
1 1 1   -1    0   40 o   9.0492   1.0677   85.752   18.617   85.752   18.617   0.0000   0.0000   9.0492   1.0677   9.0492   1.0677 -0.000000 0.000000 
1 1 1   -1    0   41 o   4.5082   2.2166   30.794   23.826   30.794   23.826   0.0000   0.0000   4.5082   2.2166   4.5082   2.2166 -0.000000 0.000000 
1 1 1   -1    0   42 o   5.2060   2.3584   40.507   26.480   40.507   26.480   0.0000   0.0000   5.2060   2.3584   5.2060   2.3584 -0.000000 0.000000 
1 1 1   -1    0   43 o   3.3347   2.0307   10.956   25.441   10.956   25.441   0.0000   0.0000   3.3347   2.0307   3.3347   2.0307 -0.000000 0.000000 
1 1 1   -1    0   44 o   8.8509   1.6579   87.626   26.333   87.626   26.333   0.0000   0.0000   8.8509   1.6579   8.8509   1.6579 -0.000000 0.000000 
1 1 1   -1    0   45 o   17.850   1.0614  325.702   37.584  325.702   37.584   0.0000   0.0000   17.850   1.0614   17.850   1.0614 -0.000000 0.000000 
1 1 1   -1    0   46 o   21.139   0.7521  451.703   31.706  451.703   31.706   0.0000   0.0000   21.139   0.7521   21.139   0.7521 -0.000000 0.000000 
1 1 1   -1    0   47 o   10.720   0.9537  119.114   20.075  119.114   20.075   0.0000   0.0000   10.720   0.9537   10.720   0.9537 -0.000000 0.000000 
1 1 1   -1    0   48 o   10.424   0.9854  113.238   20.120  113.238   20.120   0.0000   0.0000   10.424   0.9854   10.424   0.9854 -0.000000 0.000000 
1 1 1   -1    0   49 o   15.232   0.8023  236.883   24.287  236.883   24.287   0.0000   0.0000   15.232   0.8023   15.232   0.8023 -0.000000 0.000000 
1 1 1   -1    0   50 o   2.6352   1.5998   7.8233   15.679   7.8233   15.679   0.0000   0.0000   2.6352   1.5998   2.6352   1.5998 -0.000000 0.000000 
1 1 1   -1    0   51 o   9.3365   1.0337   92.913   18.697   92.913   18.697   0.0000   0.0000   9.3365   1.0337   9.3365   1.0337 -0.000000 0.000000 
1 1 1   -1    0   52 o   2.1550   1.4013   0.6100   14.524   0.6100   14.524   0.0000   0.0000   2.1550   1.4013   2.1550   1.4013 -0.000000 0.000000 
1 1 1   -1    0   53 o   2.0805   1.3755  -1.3045   14.894  -1.3045   14.894   0.0000   0.0000   2.0805   1.3755   2.0805   1.3755 -0.000000 0.000000 
1 1 1   -1    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1    3 o   50.825   0.7736  2579.74   74.289  2616.91  128.587  2561.11   91.015   51.081   1.2587   50.570   0.8999 0.5112762 1.547273 
1 1 1   -1    1    4 o   39.083   0.5367  1529.63   41.946  1551.50   59.356  1507.82   59.285   39.363   0.7540   38.804   0.7639 0.5586967 1.073317 
1 1 1   -1    1    5 f   32.561   0.4887  1061.53   31.822  1074.41   44.995  1048.64   45.011   32.759   0.6868   32.363   0.6954 0.3957329 0.9773561 
1 1 1   -1    1    6 o   73.256   0.8585  5381.56  125.779  5352.89  177.890  5410.23  177.867   73.060   1.2174   73.452   1.2108 -0.3914108 1.716993 
1 1 1   -1    1    7 o   12.503   0.3854  157.086   9.5745  136.434   13.542  177.727   13.539   11.678   0.5798   13.329   0.5079 -1.651284 0.7707989 
1 1 1   -1    1    8 o   75.375   0.8802  5692.28  132.685  5608.06  187.655  5776.48  187.634   74.817   1.2541   75.934   1.2355 -1.117180 1.760472 
1 1 1   -1    1    9 o   42.005   0.5721  1765.95   48.059  1732.57   67.984  1799.30   67.948   41.608   0.8170   42.402   0.8012 -0.7942619 1.144284 
1 1 1   -1    1   10 o   53.726   0.6763  2890.14   72.662  2827.80  102.765  2952.47  102.753   53.146   0.9668   54.306   0.9461 -1.160233 1.352679 
1 1 1   -1    1   11 o   27.197   0.4639  740.779   25.203  697.336   35.638  784.246   35.648   26.398   0.6750   27.996   0.6367 -1.597780 0.9278970 
1 1 1   -1    1   12 o   46.408   0.6136  2157.95   56.932  2099.18   80.541  2216.64   80.488   45.775   0.8798   47.040   0.8555 -1.265541 1.227142 
1 1 1   -1    1   13 f   8.9736   0.4265   80.641   7.6517   83.651   10.836   77.648   10.807   9.1408   0.5927   8.8064   0.6136 0.3344498 0.8530982 
1 1 1   -1    1   14 o   18.169   0.4245  330.924   15.403  351.225   21.769  310.569   21.797   18.729   0.5812   17.610   0.6189 1.118853 0.8489845 
1 1 1   -1    1   15 o   23.742   0.4507  564.880   21.379  595.765   30.246  534.045   30.222   24.391   0.6200   23.092   0.6544 1.299784 0.9014774 
1 1 1   -1    1   16 o   25.638   0.4635  658.688   23.744  626.950   33.591  690.384   33.569   25.020   0.6713   26.257   0.6392 -1.237120 0.9269519 
1 1 1   -1    1   17 o   26.170   0.4675  685.783   24.469  684.518   34.624  687.045   34.586   26.146   0.6621   26.195   0.6602 -0.4831696E-01 0.9350046 
1 1 1   -1    1   18 o   32.018   0.5068  1026.41   32.445  1051.51   45.914  1001.38   45.855   32.410   0.7083   31.627   0.7249 0.7828598 1.013544 
1 1 1   -1    1   19 o   11.582   0.4527  134.262   10.484  131.692   14.853  136.815   14.801   11.471   0.6474   11.693   0.6329 -0.2212019 0.9053823 
1 1 1   -1    1   20 o   64.275   0.9698  4171.25  116.878  4063.66  203.259  4224.39  142.858   63.617   1.5975   64.932   1.1001 -1.315445 1.939634 
1 1 1   -1    1   21 o   67.366   1.1554  4556.00  155.663  4594.92  220.245  4517.16  220.038   67.655   1.6277   67.078   1.6402 0.5768967 2.310758 
1 1 1   -1    1   22 f   37.499   0.7927  1409.49   59.407  1346.99   84.076  1471.80   83.952   36.667   1.1465   38.331   1.0951 -1.664356 1.585446 
1 1 1   -1    1   23 o   68.766   1.1662  4738.33  160.390  4738.33  160.390   0.0000   0.0000   68.766   1.1662  ?   ?       ?      ? 
1 1 1   -1    1   24 f   31.749   0.7204  1011.62   45.623  926.267   64.519  1096.99   64.521   30.405   1.0610   33.094   0.9748 -2.688538 1.440831 
1 1 1   -1    1   25 o   37.910   0.7853  1440.23   59.507  1505.54   84.617  1376.32   83.702   38.762   1.0915   37.058   1.1293 1.703419 1.570595 
1 1 1   -1    1   26 o   66.599   1.1395  4459.70  151.751  4563.70  214.597  4355.69  214.619   67.380   1.5924   65.818   1.6304 1.561699 2.279054 
1 1 1   -1    1   27 o   9.7952   0.7806   95.196   14.356   99.136   25.317   93.328   17.429   9.9386   1.2737   9.6518   0.9029 0.2868137 1.561229 
1 1 1   -1    1   28 o   37.375   0.5674  1399.37   42.404  1376.14   60.102  1422.40   59.835   37.065   0.8108   37.684   0.7939 -0.6191444 1.134733 
1 1 1   -1    1   29 o   52.459   0.6861  2760.03   71.985  2728.53  101.788  2791.55  101.816   52.159   0.9758   52.759   0.9649 -0.6005898 1.372274 
1 1 1   -1    1   30 o   62.361   0.7744  3907.57   96.574  3837.10  136.498  3978.20  136.655   61.795   1.1044   62.926   1.0858 -1.131027 1.548808 
1 1 1   -1    1   31 o   19.153   0.5113  369.067   19.491  409.204   27.479  328.426   27.651   20.207   0.6799   18.098   0.7639 2.109098 1.022673 
1 1 1   -1    1   32 o   12.761   0.5713  163.611   14.564  171.185   20.489  155.875   20.707   13.061   0.7843   12.461   0.8309 0.6003685 1.142630 
1 1 1   -1    1   33 o   8.4875   0.7310   72.533   12.407   74.195   17.642   70.905   17.453   8.5841   1.0276   8.3909   1.0400 0.1931753 1.462017 
1 1 1   -1    1   34 o   18.419   0.5158  340.595   18.992  350.891   26.764  330.151   26.956   18.701   0.7156   18.137   0.7431 0.5634708 1.031643 
1 1 1   -1    1   35 o   24.400   0.5063  598.153   24.682  565.691   34.875  630.726   34.935   23.734   0.7347   25.066   0.6968 -1.332512 1.012628 
1 1 1   -1    1   36 o   6.1706   0.9502   40.220   11.403   44.370   15.945   35.876   16.314   6.5115   1.2700   5.8296   1.4138 0.6819248 1.900432 
1 1 1   -1    1   37 o   37.904   0.5786  1446.19   43.852  1475.55   61.943  1416.70   62.088   38.293   0.8088   37.516   0.8275 0.7769279 1.157114 
1 1 1   -1    1   38 o   38.616   0.5829  1501.74   45.016  1500.94   63.689  1502.54   63.634   38.605   0.8249   38.626   0.8237 -0.2093124E-01 1.165726 
1 1 1   -1    1   39 o   28.693   0.5273  828.323   30.260  828.387   42.939  828.260   42.650   28.693   0.7482   28.692   0.7432 0.1024246E-02 1.054644 
1 1 1   -1    1   40 o   24.542   0.5170  606.453   25.354  635.653   35.823  577.144   35.889   25.139   0.7125   23.946   0.7494 1.192286 1.034033 
1 1 1   -1    1   41 o   16.680   0.6703  279.985   20.990  285.582   36.804  277.287   25.553   16.771   1.0973   16.589   0.7702 0.1814098 1.340605 
1 1 1   -1    1   42 o   12.345   0.9093  155.354   22.341  177.816   32.529  135.296   30.738   13.198   1.2323   11.492   1.3374 1.706420 1.818595 
1 1 1   -1    1   43 o   17.490   1.1348  312.096   39.695   0.0000   0.0000  312.096   39.695  ?   ?    17.490   1.1348      ?      ? 
1 1 1   -1    1   44 o   17.465   0.7555  311.101   26.380  312.955   37.845  309.349   36.790   17.511   1.0806   17.418   1.0561 0.9330940E-01 1.510948 
1 1 1   -1    1   45 o   10.353   0.9379  111.176   19.417  111.589   27.750  110.780   27.179   10.369   1.3381   10.338   1.3145 0.3108025E-01 1.875806 
1 1 1   -1    1   46 o   4.8900   1.1620   24.828   13.994   32.637   17.481   10.894   23.350   5.4694   1.5352   4.3106   1.7447 1.158853 2.323986 
1 1 1   -1    1   47 o   18.489   0.5407  347.853   19.990  346.063   28.495  349.587   28.049   18.439   0.7727   18.540   0.7565 -0.1003857 1.081339 
1 1 1   -1    1   48 o   6.5430   0.9822   47.191   12.460   51.441   17.481   42.801   17.764   6.8749   1.3194   6.2112   1.4554 0.6636600 1.964435 
1 1 1   -1    1   49 o   16.788   0.5503  288.972   18.424  316.117   26.186  262.362   25.926   17.587   0.7445   15.990   0.8107 1.596967 1.100699 
1 1 1   -1    1   50 o   9.2823   0.7186   90.719   13.332   94.328   18.843   87.102   18.865   9.4772   0.9941   9.0874   1.0379 0.3897953 1.437235 
1 1 1   -1    1   51 o   14.376   0.5678  214.574   16.324  213.560   23.172  215.573   23.001   14.339   0.8080   14.413   0.7979 -0.7407570E-01 1.135558 
1 1 1   -1    1   52 o   4.1392   0.9998   17.715   10.918   4.8286   15.761   29.603   15.138   3.2832   1.3897   4.9953   1.4377 -1.712143 1.999564 
1 1 1   -1    1   53 o   3.4233   0.9636   4.4004   11.053   21.773   16.245 -10.5718   15.081   4.3082   1.5174   2.5384   1.1882 1.769785 1.927241 
1 1 1   -1    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    2    2 o   32.069   0.6519  1030.05   41.810  1030.52   59.247  1029.59   59.011   32.076   0.9235   32.062   0.9203 0.1438141E-01 1.303759 
1 1 1   -1    2    3 o   34.621   0.6188  1222.42   40.033  1138.06   69.240  1264.79   49.065   33.697   1.0274   35.546   0.6902 -1.848663 1.237682 
1 1 1   -1    2    4 o   37.201   0.5219  1385.82   38.827  1405.09   54.964  1366.62   54.857   37.459   0.7336   36.942   0.7425 0.5169792 1.043786 
1 1 1   -1    2    5 o   60.133   0.7298  3624.72   87.760  3561.91  124.137  3687.47  124.084   59.611   1.0412   60.655   1.0229 -1.044064 1.459604 
1 1 1   -1    2    6 o   54.012   0.6742  2921.90   72.830  2938.60  103.050  2905.23  102.944   54.167   0.9512   53.858   0.9557 0.3088074 1.348413 
1 1 1   -1    2    7 o   42.673   0.5748  1822.57   49.059  1830.05   69.400  1815.10   69.359   42.760   0.8115   42.585   0.8144 0.1751480 1.149657 
1 1 1   -1    2    8 o   66.943   0.7985  4488.14  106.900  4530.86  151.208  4445.45  151.150   67.262   1.1240   66.624   1.1344 0.6378784 1.596929 
1 1 1   -1    2    9 o   33.351   0.5037  1113.61   33.568  1167.43   47.470  1059.79   47.475   34.158   0.6949   32.544   0.7294 1.613632 1.007393 
1 1 1   -1    2   10 o   82.970   0.9576  6900.38  158.900  6828.94  224.764  6971.77  224.674   82.539   1.3616   83.400   1.3470 -0.8608551 1.915245 
1 1 1   -1    2   11 o   20.676   0.4279  428.504   17.644  467.375   24.990  389.866   24.915   21.613   0.5781   19.738   0.6311 1.874380 0.8558934 
1 1 1   -1    2   12 o   62.306   0.7587  3893.64   94.543  3917.65  133.756  3869.66  133.651   62.498   1.0701   62.113   1.0759 0.3849831 1.517413 
1 1 1   -1    2   13 o   28.093   0.4729  790.410   26.568  800.811   37.631  780.074   37.514   28.277   0.6654   27.908   0.6721 0.3689499 0.9457601 
1 1 1   -1    2   14 o   22.987   0.4455  529.232   20.481  526.320   28.976  532.140   28.954   22.924   0.6320   23.051   0.6281 -0.1266155 0.8909931 
1 1 1   -1    2   15 o   19.770   0.4332  391.645   17.109  415.050   24.234  368.390   24.156   20.360   0.5951   19.180   0.6297 1.179955 0.8664548 
1 1 1   -1    2   16 o   12.518   0.4250  156.869   10.639  158.989   15.115  154.787   14.979   12.601   0.5997   12.434   0.6024 0.1676903 0.8500032 
1 1 1   -1    2   17 o   46.994   0.6239  2213.33   58.634  2205.32   82.971  2221.31   82.873   46.909   0.8844   47.079   0.8801 -0.1702080 1.247700 
1 1 1   -1    2   18 o   19.911   0.4435  396.971   17.649  380.787   24.988  413.081   24.930   19.505   0.6405   20.316   0.6135 -0.8109951 0.8869700 
1 1 1   -1    2   19 o   74.323   0.8779  5538.85  130.499  5570.11  184.619  5507.64  184.489   74.533   1.2385   74.113   1.2447 0.4201050 1.755862 
1 1 1   -1    2   20 o   18.723   0.5738  361.854   19.710  322.606   34.821  380.359   23.909   17.948   0.9700   19.497   0.6132 -1.549065 1.147579 
1 1 1   -1    2   21 o   41.031   0.8275  1687.22   67.891  1653.70   96.179  1720.51   95.848   40.624   1.1838   41.438   1.1565 -0.8143959 1.654941 
1 1 1   -1    2   22 o   28.932   0.7124  838.257   41.224  844.099   58.380  832.447   58.221   29.033   1.0054   28.831   1.0097 0.2012558 1.424885 
1 1 1   -1    2   23 o   28.733   0.9743  826.781   55.988  826.781   55.988   0.0000   0.0000   28.733   0.9743  ?   ?       ?      ? 
1 1 1   -1    2   24 o   68.428   1.1602  4704.31  158.780  4729.51  224.537  4679.11  224.560   68.612   1.6363   68.244   1.6453 0.3683243 2.320415 
1 1 1   -1    2   25 o   31.734   0.7286  1010.39   46.174  960.918   65.927  1058.03   64.691   30.968   1.0644   32.500   0.9953 -1.531176 1.457235 
1 1 1   -1    2   26 o   44.294   0.7411  1954.84   62.251  2002.96  107.179  1930.34   76.472   44.687   1.1992   43.901   0.8710 0.7863808 1.482133 
1 1 1   -1    2   27 o   74.836   1.1017  5681.54  154.993  5481.86  267.403  5782.56  190.202   73.764   1.8126   75.908   1.2529 -2.143379 2.203403 
1 1 1   -1    2   28 o   45.876   0.6293  2108.88   57.735  2133.40   81.805  2084.54   81.495   46.142   0.8864   45.610   0.8934 0.5322037 1.258539 
1 1 1   -1    2   29 o   30.651   0.5291  941.233   32.432  928.570   45.899  953.860   45.834   30.445   0.7538   30.857   0.7427 -0.4126225 1.058193 
1 1 1   -1    2   30 o   38.346   0.5758  1474.65   44.145  1513.75   62.370  1435.39   62.492   38.857   0.8026   37.835   0.8258 1.021954 1.151571 
1 1 1   -1    2   31 o   20.569   0.5055  424.280   20.769  398.722   29.263  450.222   29.481   19.943   0.7337   21.194   0.6955 -1.251551 1.010931 
1 1 1   -1    2   32 o   30.298   0.5263  920.914   31.888  896.787   44.984  945.281   45.208   29.898   0.7523   30.698   0.7363 -0.7998123 1.052688 
1 1 1   -1    2   33 o   15.712   0.5322  248.081   16.706  257.198   23.390  238.587   23.869   16.009   0.7305   15.416   0.7742 0.5934305 1.064441 
1 1 1   -1    2   34 o   31.214   0.5349  978.814   33.349  921.572   47.172  1036.02   47.154   30.297   0.7785   32.130   0.7338 -1.833271 1.069819 
1 1 1   -1    2   35 f   17.248   0.5129  298.736   17.686  310.063   25.138  287.635   24.886   17.573   0.7153   16.923   0.7353 0.6494293 1.025789 
1 1 1   -1    2   36 o   20.601   0.5056  426.086   20.830  423.304   29.420  428.882   29.495   20.533   0.7164   20.669   0.7135 -0.1351700 1.011107 
1 1 1   -1    2   37 o   11.663   0.6069  136.931   14.126  125.144   19.713  149.374   20.254   11.144   0.8844   12.181   0.8314 -1.036501 1.213834 
1 1 1   -1    2   38 o   9.6791   0.6738   94.688   13.025   91.967   18.763   97.218   18.095   9.5418   0.9832   9.8164   0.9217 -0.2745705 1.347619 
1 1 1   -1    2   39 o   7.8718   0.7878   63.284   12.280   72.701   17.261   53.632   17.475   8.4780   1.0180   7.2655   1.2026 1.212532 1.575604 
1 1 1   -1    2   40 o   7.2465   0.8684   54.208   12.325   52.925   17.542   55.457   17.319   7.1045   1.2817   7.3884   1.1721 -0.2838907 1.736833 
1 1 1   -1    2   41 o   9.3424   0.9838   96.060   15.608   79.112   28.857  103.067   18.556   8.5874   1.7398   10.097   0.9189 -1.509996 1.967537 
1 1 1   -1    2   42 o   4.4507   1.2567   10.904   17.000   5.3825   23.655   16.802   24.447   4.1485   1.7256   4.7528   1.8273 -0.6043782 2.513319 
1 1 1   -1    2   43 o   9.7948   1.0188   99.044   19.846   98.794   26.695   99.352   29.674   9.7974   1.3623   9.7922   1.5152 0.5240440E-02 2.037584 
1 1 1   -1    2   44 o   6.0369   1.8306   39.140   24.023   39.140   24.023   0.0000   0.0000   6.0369   1.8306  ?   ?       ?      ? 
1 1 1   -1    2   45 o   5.4336   1.2640   29.183   17.078   45.483   23.646   11.410   24.691   6.4236   1.7794   4.4435   1.7957 1.980062 2.527955 
1 1 1   -1    2   46 o   17.657   0.6505  312.936   21.741  301.889   26.538  335.479   37.911   17.247   0.7694   18.067   1.0492 -0.8202133 1.301040 
1 1 1   -1    2   47 o   13.057   0.6140  174.416   16.009  161.902   22.483  187.285   22.800   12.574   0.8941   13.541   0.8419 -0.9678345 1.228044 
1 1 1   -1    2   48 o   7.9006   0.8673   66.546   13.250   55.706   18.518   77.918   18.966   7.1490   1.3445   8.6523   1.0960 -1.503250 1.734609 
1 1 1   -1    2   49 o   12.229   0.6119  154.042   14.963  149.922   21.076  158.228   21.245   12.061   0.8738   12.397   0.8568 -0.3366508 1.223788 
1 1 1   -1    2   50 o   2.7785   0.8882  -5.6578   10.563  -7.8155   15.344  -3.7136   14.565   2.7332   1.2505   2.8238   1.2617 -0.9064221E-01 1.776442 
1 1 1   -1    2   51 o   4.2615   0.9931   17.436   11.171   33.507   15.839   1.5318   15.757   5.3669   1.4440   3.1561   1.3638 2.210734 1.986199 
1 1 1   -1    2   52 o   11.988   0.6098  152.117   14.521  170.784   20.467  133.197   20.605   12.774   0.8011   11.202   0.9197 1.571936 1.219662 
1 1 1   -1    2   53 o   3.0097   0.9427  -0.1792   11.161   0.1651   16.924  -0.4442   14.846   3.1064   1.3756   2.9129   1.2893 0.1934628 1.885385 
1 1 1   -1    3    1 o   19.869   0.5875  396.883   22.935  403.664   29.905  387.201   35.737   20.079   0.7447   19.659   0.9089 0.4196243 1.175023 
1 1 1   -1    3    2 o   31.248   0.5633  983.711   33.146  960.798   57.201  995.296   40.671   30.965   0.9236   31.532   0.6449 -0.5677490 1.126513 
1 1 1   -1    3    3 o   38.107   0.6308  1442.11   45.567  1495.32   78.751  1415.33   55.869   38.619   1.0196   37.595   0.7430 1.024223 1.261623 
1 1 1   -1    3    4 o   20.165   0.5029  418.058   18.897  375.883   32.527  439.546   23.217   19.372   0.8395   20.958   0.5539 -1.585751 1.005771 
1 1 1   -1    3    5 o  107.331   1.2048 11582.41  258.579 11849.57  365.750 11315.45  365.621  108.575   1.6843  106.087   1.7232 2.487976 2.409645 
1 1 1   -1    3    6 o   8.8801   0.3735   78.883   6.6335   80.369   9.4183   77.421   9.3444   8.9631   0.5254   8.7972   0.5311 0.1659117 0.7470678 
1 1 1   -1    3    7 o  106.261   1.1923 11330.46  253.391 11273.60  358.400 11387.28  358.297  105.993   1.6907  106.528   1.6817 -0.5350113 2.384635 
1 1 1   -1    3    8 o   31.735   0.4896  1007.82   31.066  984.271   43.955  1031.32   43.912   31.364   0.7007   32.106   0.6839 -0.7413387 0.9791225 
1 1 1   -1    3    9 o   41.763   0.5706  1745.85   47.641  1800.99   67.431  1690.89   67.319   42.422   0.7948   41.104   0.8189 1.318188 1.141156 
1 1 1   -1    3   10 o   17.648   0.4138  312.621   14.526  350.803   20.578  274.698   20.508   18.726   0.5495   16.570   0.6189 2.156195 0.8275736 
1 1 1   -1    3   11 o   44.587   0.5963  1991.08   53.162  2048.15   75.224  1934.15   75.141   45.226   0.8316   43.947   0.8549 1.278309 1.192683 
1 1 1   -1    3   12 o   42.417   0.5796  1802.88   49.162  1842.79   69.597  1763.14   69.456   42.887   0.8114   41.948   0.8279 0.9386902 1.159204 
1 1 1   -1    3   13 o   37.361   0.5404  1399.42   40.355  1345.66   57.147  1452.91   56.996   36.643   0.7798   38.078   0.7484 -1.435635 1.080818 
1 1 1   -1    3   14 o   39.083   0.5550  1531.16   43.379  1525.60   61.447  1536.67   61.249   39.013   0.7875   39.154   0.7821 -0.1418839 1.109931 
1 1 1   -1    3   15 o   25.305   0.4598  641.400   23.266  625.162   32.943  657.558   32.863   24.985   0.6593   25.625   0.6412 -0.6401997 0.9196720 
1 1 1   -1    3   16 o   25.188   0.4621  635.347   23.279  638.102   32.959  632.605   32.883   25.243   0.6528   25.133   0.6542 0.1090336 0.9241948 
1 1 1   -1    3   17 o   44.912   0.6050  2021.00   54.344  2008.03   76.929  2033.91   76.780   44.768   0.8592   45.056   0.8520 -0.2882385 1.210032 
1 1 1   -1    3   18 o   80.416   0.9368  6488.95  150.671  6476.96  213.184  6500.91  212.977   80.342   1.3267   80.491   1.3230 -0.1492386 1.873639 
1 1 1   -1    3   19 o   30.178   0.4974  911.465   30.018  910.480   42.527  912.444   42.378   30.161   0.7050   30.194   0.7018 -0.3263474E-01 0.9947271 
1 1 1   -1    3   20 o   21.180   0.5523  439.344   21.999  477.134   39.039  421.761   26.629   21.830   0.8941   20.530   0.6485 1.299854 1.104585 
1 1 1   -1    3   21 o   47.381   0.8882  2247.54   84.169   0.0000   0.0000  2247.54   84.169  ?   ?    47.381   0.8882      ?      ? 
1 1 1   -1    3   22 o   38.954   1.1397  1520.17   88.790   0.0000   0.0000  1520.17   88.790  ?   ?    38.954   1.1397      ?      ? 
1 1 1   -1    3   23 f   31.887   0.7304  1016.66   46.499  935.990   64.405  1104.48   67.203   30.567   1.0535   33.207   1.0119 -2.639744 1.460732 
1 1 1   -1    3   24 o   20.820   0.6713  436.669   27.790  470.224   38.336  399.507   40.343   21.670   0.8845   19.970   1.0101 1.699972 1.342662 
1 1 1   -1    3   25 o   57.249   1.0142  3289.84  116.079  3402.79  164.427  3177.61  163.894   58.232   1.4118   56.266   1.4564 1.965977 2.028407 
1 1 1   -1    3   26 o   11.113   0.7146  125.216   14.393  120.285   26.506  127.277   17.140   10.950   1.2103   11.275   0.7601 -0.3244371 1.429189 
1 1 1   -1    3   27 o   27.110   0.6269  744.539   32.089  710.974   54.755  762.097   39.602   26.631   1.0280   27.590   0.7177 -0.9582729 1.253764 
1 1 1   -1    3   28 o   3.5974   1.0542   3.9324   11.527   2.0485   21.400   4.7024   13.681   3.8824   1.6300   3.3123   1.3373 0.5700700 2.108412 
1 1 1   -1    3   29 o   15.171   0.5461  232.551   16.392  195.406   23.339  268.713   23.028   13.962   0.8358   16.379   0.7030 -2.416476 1.092100 
1 1 1   -1    3   30 o   4.0321   1.0379   11.857   11.325   3.1908   15.889   20.805   16.146   3.4337   1.4201   4.6305   1.5141 -1.196884 2.075829 
1 1 1   -1    3   31 o   51.842   0.6786  2699.89   70.345  2636.11   99.411  2763.85   99.556   51.227   0.9703   52.458   0.9489 -1.231693 1.357171 
1 1 1   -1    3   32 o   44.083   0.6189  1952.92   54.519  1861.25   77.036  2044.90   77.167   43.042   0.8949   45.125   0.8550 -2.082714 1.237717 
1 1 1   -1    3   33 o   38.846   0.5803  1515.80   45.080  1500.31   63.681  1531.36   63.826   38.646   0.8239   39.046   0.8173 -0.3993340 1.160524 
1 1 1   -1    3   34 f   32.596   0.5410  1066.62   35.268  1072.31   49.926  1060.95   49.826   32.682   0.7638   32.509   0.7664 0.1739082 1.081987 
1 1 1   -1    3   35 o   21.713   0.6390  497.088   25.656  410.796   43.593  542.816   31.734   20.172   1.0805   23.254   0.6823 -3.082279 1.277944 
1 1 1   -1    3   36 o   33.232   0.5444  1109.58   36.177  1091.92   51.241  1127.14   51.084   32.967   0.7771   33.498   0.7625 -0.5303230 1.088740 
1 1 1   -1    3   37 o   32.213   0.5421  1043.68   34.920  1030.41   49.231  1057.11   49.540   32.006   0.7691   32.419   0.7641 -0.4131660 1.084100 
1 1 1   -1    3   38 o   3.2632   0.9737   1.1073   10.930  -1.5800   15.423   3.8187   15.492   3.1179   1.3482   3.4084   1.4052 -0.2905121 1.947425 
1 1 1   -1    3   39 o   25.606   0.5180  659.776   26.498  622.366   37.323  697.797   37.626   24.870   0.7504   26.341   0.7142 -1.471708 1.035919 
1 1 1   -1    3   40 o   21.791   0.7264  479.997   31.615  493.721   46.128  467.838   43.417   22.080   1.0445   21.502   1.0096 0.5777092 1.452701 
1 1 1   -1    3   41 o   7.6713   1.0826   69.513   14.930   42.580   26.379   82.206   18.110   6.3350   1.9176   9.0077   1.0053 -2.672634 2.165128 
1 1 1   -1    3   42 o   11.676   0.9571  139.877   22.291  153.142   31.836  127.120   31.220   12.231   1.3015   11.122   1.4035 1.108496 1.914106 
1 1 1   -1    3   43 o   9.5035   1.0116   93.340   19.202   95.724   26.717   90.793   27.619   9.6383   1.3860   9.3686   1.4740 0.2696791 2.023256 
1 1 1   -1    3   44 o   12.137   0.8950  151.093   21.672  145.544   29.451  157.647   32.005   11.902   1.2373   12.371   1.2935 -0.4696302 1.789955 
1 1 1   -1    3   45 o   10.632   0.9238  117.251   19.632  122.945   27.993  111.741   27.539   10.892   1.2850   10.372   1.3276 0.5203733 1.847630 
1 1 1   -1    3   46 o   8.2811   0.9719   72.211   15.219   70.305   19.216   75.421   24.930   8.2434   1.1655   8.3188   1.5556 -0.7543659E-01 1.943773 
1 1 1   -1    3   47 o   10.550   0.6857  114.478   14.436  125.010   20.673  104.455   20.167   11.034   0.9368   10.067   1.0016 0.9666653 1.371468 
1 1 1   -1    3   48 o   3.3527   0.9818   2.1992   11.305   12.144   15.980  -7.7646   15.995   3.8632   1.4792   2.8423   1.2913 1.020867 1.963556 
1 1 1   -1    3   49 o   20.427   0.5262  426.713   21.493  436.510   30.443  416.977   30.348   20.665   0.7366   20.189   0.7516 0.4766579 1.052355 
1 1 1   -1    3   50 o   10.331   0.6760  112.510   13.850   97.163   19.688  127.545   19.488   9.5934   1.0261   11.069   0.8803 -1.475459 1.351979 
1 1 1   -1    3   51 o   5.9721   0.9984   41.461   11.784   35.982   16.907   46.639   16.434   5.5371   1.4927   6.4071   1.3262 -0.8700013 1.996761 
1 1 1   -1    3   52 f   8.7928   0.7331   83.434   12.887   83.399   17.966   83.472   18.494   8.8008   1.0207   8.7848   1.0526 0.1602459E-01 1.466232 
1 1 1   -1    3   53 o   12.357   0.6243  162.857   15.391  166.847   22.669  159.446   20.962   12.474   0.9087   12.240   0.8563 0.2334681 1.248576 
1 1 1   -1    4    1 o   30.899   0.6811  951.614   41.730  918.701   55.104  995.869   63.897   30.280   0.9099   31.518   1.0136 -1.238510 1.362133 
1 1 1   -1    4    2 o   44.644   0.7106  2020.38   59.760  1928.80  102.441  2067.62   73.578   43.851   1.1681   45.438   0.8097 -1.586639 1.421228 
1 1 1   -1    4    3 o   18.590   0.4799  355.327   16.594  319.406   28.664  373.434   20.351   17.860   0.8024   19.319   0.5267 -1.458628 0.9598607 
1 1 1   -1    4    4 o   65.020   0.9404  4221.25  115.659  4299.75  199.903  4181.74  141.804   65.441   1.5273   64.599   1.0976 0.8417969 1.880801 
1 1 1   -1    4    5 f   5.4080   0.3796   29.265   4.1046   28.618   5.8200   29.906   5.7898   5.3484   0.5441   5.4676   0.5295 -0.1191368 0.7591862 
1 1 1   -1    4    6 f   28.944   0.4670  838.224   27.031  852.612   38.278  823.912   38.178   29.192   0.6556   28.696   0.6652 0.4957561 0.9340028 
1 1 1   -1    4    7 o   19.086   0.4099  364.558   15.639  352.727   22.155  376.308   22.079   18.777   0.5899   19.395   0.5692 -0.6177845 0.8197705 
1 1 1   -1    4    8 o   47.525   0.6200  2261.03   58.920  2210.57   83.402  2311.31   83.249   46.995   0.8873   48.055   0.8662 -1.059975 1.240026 
1 1 1   -1    4    9 o   25.664   0.4510  659.552   23.124  624.147   32.751  694.744   32.653   24.976   0.6557   26.351   0.6196 -1.375452 0.9020749 
1 1 1   -1    4   10 o   80.611   0.9348  6516.70  150.713  6474.21  213.208  6559.14  213.072   80.347   1.3268   80.874   1.3173 -0.5269623 1.869670 
1 1 1   -1    4   11 o   35.364   0.5225  1252.26   36.953  1254.25   52.316  1250.27   52.203   35.392   0.7391   35.336   0.7387 0.5610657E-01 1.044941 
1 1 1   -1    4   12 o   34.250   0.5150  1175.19   35.274  1161.92   49.950  1188.39   49.822   34.057   0.7333   34.444   0.7232 -0.3866539 1.029969 
1 1 1   -1    4   13 o   8.2718   0.4408   68.522   7.2915   69.121   10.341   67.930   10.283   8.3078   0.6223   8.2358   0.6243 0.7194328E-01 0.8815040 
1 1 1   -1    4   14 o   36.118   0.5320  1307.21   38.428  1323.41   54.464  1291.16   54.229   36.341   0.7493   35.895   0.7554 0.4462357 1.064011 
1 1 1   -1    4   15 o   36.988   0.5406  1370.85   39.991  1366.73   56.647  1374.94   56.466   36.933   0.7669   37.044   0.7621 -0.1112328 1.081194 
1 1 1   -1    4   16 o   28.438   0.4810  809.930   27.352  826.447   38.776  793.573   38.587   28.727   0.6749   28.149   0.6854 0.5777760 0.9619114 
1 1 1   -1    4   17 o   31.689   0.5040  1005.73   31.931  974.679   45.244  1036.54   45.071   31.201   0.7250   32.177   0.7004 -0.9762611 1.008064 
1 1 1   -1    4   18 f   56.846   0.7118  3237.46   80.925  3233.69  114.560  3241.21  114.331   56.812   1.0082   56.879   1.0050 -0.6641388E-01 1.423593 
1 1 1   -1    4   19 o   83.892   1.3731  7060.25  230.378   0.0000   0.0000  7060.25  230.378  ?   ?    83.892   1.3731      ?      ? 
1 1 1   -1    4   20 o   48.443   0.9008  2349.50   87.277   0.0000   0.0000  2349.50   87.277  ?   ?    48.443   0.9008      ?      ? 
1 1 1   -1    4   21 o   32.894   0.6016  1082.61   39.575   0.0000   0.0000  1082.61   39.575  ?   ?    32.894   0.6016      ?      ? 
1 1 1   -1    4   22 f   96.329   1.5609  9343.98  300.684  9445.14  423.504  9241.14  426.980   96.861   2.1861   95.797   2.2286 1.064270 3.121804 
1 1 1   -1    4   23 o   45.050   0.8703  2034.28   78.382  2026.59  109.309  2042.42  112.455   44.964   1.2155   45.136   1.2457 -0.1724968 1.740504 
1 1 1   -1    4   24 o   58.392   1.0403  3424.25  121.425  3501.61  170.332  3344.32  173.144   59.067   1.4419   57.717   1.5000 1.350475 2.080575 
1 1 1   -1    4   25 o   45.880   0.7564  2101.36   65.655  2133.97  113.362  2084.91   80.538   46.132   1.2287   45.629   0.8825 0.5031548 1.512785 
1 1 1   -1    4   26 o   63.176   0.9292  3944.91  111.657  4202.44  192.742  3814.82  136.985   64.671   1.4902   61.682   1.1104 2.988766 1.858403 
1 1 1   -1    4   27 o   16.152   0.6256  258.046   19.343  272.737   32.871  250.265   23.923   16.495   0.9964   15.809   0.7566 0.6861181 1.251131 
1 1 1   -1    4   28 o   11.672   0.7064  144.437   13.866  121.985   27.647  151.982   16.027   11.022   1.2542   12.321   0.6504 -1.299267 1.412802 
1 1 1   -1    4   29 o   39.430   0.6980  1546.40   52.403  1604.91   89.722  1516.10   64.559   39.970   1.1224   38.889   0.8300 1.081642 1.395945 
1 1 1   -1    4   30 o   36.233   0.5606  1316.29   40.624  1325.95   57.385  1306.59   57.516   36.367   0.7890   36.099   0.7966 0.2673187 1.121216 
1 1 1   -1    4   31 o   38.475   0.5769  1486.01   44.345  1399.92   62.528  1573.12   62.900   37.350   0.8371   39.600   0.7942 -2.250061 1.153879 
1 1 1   -1    4   32 o   13.176   0.5655  175.337   14.768  148.476   20.897  202.138   20.874   12.158   0.8594   14.195   0.7353 -2.036327 1.130977 
1 1 1   -1    4   33 o   17.641   0.5125  312.546   18.059  294.058   25.518  331.097   25.561   17.116   0.7454   18.166   0.7036 -1.049711 1.025025 
1 1 1   -1    4   34 o   28.520   0.5206  816.469   29.688  798.632   41.968  834.336   42.003   28.207   0.7439   28.833   0.7284 -0.6258717 1.041149 
1 1 1   -1    4   35 o   21.958   0.5075  484.352   22.275  467.940   31.502  500.763   31.502   21.584   0.7298   22.331   0.7053 -0.7474155 1.014914 
1 1 1   -1    4   36 o   10.307   0.6317  106.887   13.021  107.344   18.434  106.432   18.395   10.329   0.8924   10.285   0.8943 0.4413605E-01 1.263381 
1 1 1   -1    4   37 o   17.920   0.5184  323.759   18.496  288.598   26.140  359.011   26.174   16.937   0.7717   18.902   0.6924 -1.964573 1.036744 
1 1 1   -1    4   38 o   12.023   0.5914  145.709   14.213  140.858   20.161  150.500   20.039   11.822   0.8527   12.224   0.8196 -0.4015360 1.182742 
1 1 1   -1    4   39 o   16.274   0.5334  266.647   17.351  277.805   24.539  255.492   24.536   16.617   0.7384   15.931   0.7701 0.6855049 1.066853 
1 1 1   -1    4   40 o   17.586   0.6637  315.040   21.658  305.372   38.321  319.577   26.253   17.351   1.1042   17.820   0.7366 -0.4687119 1.327388 
1 1 1   -1    4   41 o   13.548   0.7438  192.322   18.474  170.229   32.538  202.832   22.442   12.913   1.2599   14.184   0.7911 -1.270658 1.487690 
1 1 1   -1    4   42 o   10.777   0.8910  125.372   16.926  104.066   31.138  134.308   20.166   10.028   1.5525   11.526   0.8748 -1.497452 1.782033 
1 1 1   -1    4   43 o   14.544   0.8283  218.230   23.839  237.406   32.486  195.856   35.092   15.270   1.0637   13.817   1.2698 1.452729 1.656507 
1 1 1   -1    4   44 o   13.621   0.8503  188.921   22.963  156.883   31.138  227.113   33.997   12.348   1.2609   14.895   1.1413 -2.546863 1.700677 
1 1 1   -1    4   45 o   21.797   0.6302  479.972   26.246  471.391   32.497  496.069   44.511   21.574   0.7532   22.020   1.0107 -0.4464722 1.260436 
1 1 1   -1    4   46 o   25.976   0.6605  707.351   32.217  745.989   39.965  635.633   54.448   27.123   0.7367   24.829   1.0964 2.294134 1.320964 
1 1 1   -1    4   47 o   22.491   0.6324  516.510   27.076  512.177   33.472  524.713   46.055   22.438   0.7459   22.544   1.0215 -0.1056595 1.264796 
1 1 1   -1    4   48 o   18.290   0.5355  341.248   19.589  342.012   27.699  340.484   27.706   18.311   0.7564   18.269   0.7583 0.4184532E-01 1.071027 
1 1 1   -1    4   49 o   18.503   0.5344  350.693   19.757  368.805   27.962  332.637   27.919   18.991   0.7362   18.014   0.7749 0.9766827 1.068866 
1 1 1   -1    4   50 o   9.3296   0.7133   91.968   13.291   87.449   18.915   96.375   18.679   9.0872   1.0408   9.5720   0.9757 -0.4848642 1.426604 
1 1 1   -1    4   51 o   15.085   0.5597  236.556   16.863  225.663   24.036  247.113   23.663   14.725   0.8161   15.445   0.7660 -0.7199726 1.119322 
1 1 1   -1    4   52 f   10.947   0.6733  129.162   14.567  111.056   21.024  145.878   20.201   10.138   1.0369   11.757   0.8591 -1.619461 1.346585 
1 1 1   -1    4   53 o   4.8759   1.0804   29.790   11.765   26.843   17.832   32.062   15.657   4.6532   1.5925   5.0986   1.4606 -0.4454088 2.160838 
1 1 1   -1    5    1 o   66.562   0.9588  4476.02  120.805  4344.80  205.964  4544.83  149.155   65.779   1.5656   67.345   1.1074 -1.566780 1.917648 
1 1 1   -1    5    2 o   17.167   0.5193  295.298   17.808  305.354   24.873  284.723   25.508   17.467   0.7120   16.866   0.7562 0.6012650 1.038630 
1 1 1   -1    5    3 o   47.097   0.7305  2220.08   64.893  2226.21  112.381  2217.01   79.484   47.134   1.1921   47.061   0.8445 0.7331467E-01 1.460938 
1 1 1   -1    5    4 o   48.780   0.7612  2391.18   70.022  2358.61  120.820  2407.66   85.924   48.517   1.2451   49.043   0.8760 -0.5267677 1.522416 
1 1 1   -1    5    5 o   15.009   0.4680  227.497   13.249  219.023   22.712  231.868   16.312   14.794   0.7676   15.225   0.5357 -0.4303675 0.9360645 
1 1 1   -1    5    6 o   54.135   0.6758  2934.39   73.145  2853.34  103.566  3015.05  103.320   53.388   0.9699   54.881   0.9413 -1.493767 1.351610 
1 1 1   -1    5    7 o   20.888   0.4201  436.553   17.546  429.563   24.870  443.481   24.758   20.721   0.6001   21.055   0.5880 -0.3332062 0.8401345 
1 1 1   -1    5    8 o   86.184   0.9897  7446.71  170.572  7338.80  241.355  7554.38  241.096   85.559   1.4105   86.810   1.3886 -1.250938 1.979331 
1 1 1   -1    5    9 o   31.066   0.4885  965.840   30.352  962.217   43.019  969.432   42.832   31.008   0.6937   31.125   0.6881 -0.1162090 0.9770424 
1 1 1   -1    5   10 o   37.555   0.5389  1412.12   40.473  1417.29   57.328  1406.98   57.148   37.623   0.7619   37.486   0.7623 0.1371002 1.077710 
1 1 1   -1    5   11 o   33.072   0.5064  1095.42   33.493  1095.29   47.460  1095.55   47.271   33.070   0.7176   33.074   0.7146 -0.4074097E-02 1.012732 
1 1 1   -1    5   12 o   41.656   0.5753  1739.39   47.929  1762.93   67.889  1716.00   67.674   41.937   0.8094   41.374   0.8178 0.5629120 1.150651 
1 1 1   -1    5   13 o   22.537   0.4427  508.942   19.933  538.404   28.274  479.829   28.106   23.187   0.6097   21.888   0.6421 1.299314 0.8854198 
1 1 1   -1    5   14 o   11.257   0.4227  126.837   9.5156  130.385   13.564  123.398   13.353   11.412   0.5943   11.102   0.6014 0.3101311 0.8454885 
1 1 1   -1    5   15 o   46.316   0.6164  2150.77   57.096  2143.94   80.890  2157.56   80.603   46.242   0.8746   46.390   0.8688 -0.1474876 1.232771 
1 1 1   -1    5   16 o   64.873   0.9607  4234.43  117.616  4216.77  203.040  4243.35  144.290   64.716   1.5687   65.030   1.1094 -0.3141022 1.921362 
1 1 1   -1    5   17 o   17.590   0.5358  315.320   17.680  293.422   30.348  326.570   21.752   17.116   0.8866   18.064   0.6021 -0.9488735 1.071683 
1 1 1   -1    5   18 o   46.694   0.7589  2188.39   66.906  2173.83  115.374  2195.78   82.125   46.561   1.2389   46.827   0.8769 -0.2660103 1.517866 
1 1 1   -1    5   19 o   43.282   0.6879  1874.73   59.547   0.0000   0.0000  1874.73   59.547  ?   ?    43.282   0.6879      ?      ? 
1 1 1   -1    5   20 o   86.588   1.1577  7512.13  200.486   0.0000   0.0000  7512.13  200.486  ?   ?    86.588   1.1577      ?      ? 
1 1 1   -1    5   21 o   55.821   0.8153  3118.98   91.024   0.0000   0.0000  3118.98   91.024  ?   ?    55.821   0.8153      ?      ? 
1 1 1   -1    5   22 o   29.343   0.7126  863.344   41.751  884.080   57.816  840.749   60.355   29.713   0.9729   28.973   1.0416 0.7402020 1.425280 
1 1 1   -1    5   23 o   22.343   0.6699  499.889   29.890  498.657   41.115  501.271   43.531   22.315   0.9213   22.371   0.9729 -0.5654716E-01 1.339890 
1 1 1   -1    5   24 o   32.862   0.7533  1083.47   49.438  1124.72   69.061  1040.10   70.804   33.506   1.0306   32.217   1.0989 1.289082 1.506502 
1 1 1   -1    5   25 o   44.848   0.7346  1984.36   62.715  2116.37  108.100  1917.38   76.998   45.942   1.1765   43.755   0.8799 2.187080 1.469109 
1 1 1   -1    5   26 o   51.973   0.8198  2699.47   80.641  2739.03  139.077  2679.43   98.978   52.234   1.3313   51.711   0.9570 0.5230484 1.639577 
1 1 1   -1    5   27 o   52.573   0.8353  2784.21   82.932  2741.17  142.565  2806.23  101.958   52.234   1.3647   52.912   0.9635 -0.6780281 1.670508 
1 1 1   -1    5   28 o   48.204   0.7596  2368.04   63.414  2256.71  125.216  2406.45   73.543   47.391   1.3211   49.018   0.7502 -1.626392 1.519224 
1 1 1   -1    5   29 o   38.678   0.7046  1506.51   51.522  1486.63   88.434  1516.72   63.391   38.460   1.1497   38.896   0.8149 -0.4359550 1.409193 
1 1 1   -1    5   30 o   9.5766   0.6735   92.300   12.863   88.267   18.657   95.953   17.757   9.3750   0.9951   9.7781   0.9080 -0.4031544 1.347064 
1 1 1   -1    5   31 o   48.165   0.6497  2330.26   62.588  2339.51   88.395  2320.97   88.632   48.261   0.9158   48.068   0.9219 0.1929817 1.299476 
1 1 1   -1    5   32 o   10.088   0.6493  102.601   13.020   89.027   18.308  116.491   18.520   9.4080   0.9730   10.769   0.8599 -1.360557 1.298528 
1 1 1   -1    5   33 o   18.619   0.5082  347.897   18.923  350.908   26.685  344.851   26.837   18.701   0.7135   18.538   0.7239 0.1630058 1.016379 
1 1 1   -1    5   34 o   15.005   0.5358  226.565   16.043  212.661   22.937  239.880   22.447   14.550   0.7882   15.459   0.7260 -0.9083519 1.071595 
1 1 1   -1    5   35 o   4.2267   1.0345   16.391   10.758   12.494   15.710   19.833   14.763   3.9777   1.4790   4.4756   1.4468 -0.4979532 2.068917 
1 1 1   -1    5   36 o   34.885   0.5550  1223.36   38.707  1185.66   54.756  1261.02   54.724   34.344   0.7972   35.425   0.7724 -1.080276 1.109983 
1 1 1   -1    5   37 o   25.298   0.5128  643.448   25.943  639.948   36.829  646.895   36.549   25.229   0.7299   25.368   0.7204 -0.1383171 1.025530 
1 1 1   -1    5   38 o   34.485   0.5578  1197.23   38.470  1187.53   54.379  1206.94   54.431   34.344   0.7917   34.625   0.7860 -0.2811775 1.115598 
1 1 1   -1    5   39 o   7.3956   0.8234   55.522   12.178   54.796   17.101   56.270   17.346   7.3465   1.1639   7.4446   1.1650 -0.9804964E-01 1.646759 
1 1 1   -1    5   40 f   23.766   0.6339  562.089   28.334  594.015   49.931  546.924   34.412   24.220   1.0308   23.311   0.7381 0.9089184 1.267788 
1 1 1   -1    5   41 o   22.342   0.6465  503.546   26.989  507.924   47.625  501.474   32.757   22.370   1.0645   22.314   0.7340 0.5561829E-01 1.293036 
1 1 1   -1    5   42 o   11.727   0.7432  135.952   16.728  153.355   28.607  126.909   20.622   12.260   1.1667   11.195   0.9211 1.064956 1.486474 
1 1 1   -1    5   43 o   5.1559   1.2158   21.299   17.293   46.792   23.712  -7.6642   25.274   6.5611   1.7674   3.7506   1.6700 2.810447 2.431555 
1 1 1   -1    5   44 o   29.933   0.7715  913.037   46.106  869.039   62.946  963.966   67.723   29.165   1.0791   30.702   1.1029 -1.537067 1.543047 
1 1 1   -1    5   45 o   3.1383   1.3689  -1.9750   16.184  -1.9750   16.184   0.0000   0.0000   3.1383   1.3689  ?   ?       ?      ? 
1 1 1   -1    5   46 o   7.3647   1.0419   55.778   14.443   44.961   18.040   75.090   24.104   6.4163   1.4410   8.3130   1.5052 -1.896677 2.083790 
1 1 1   -1    5   47 o   15.641   0.6598  246.756   19.940  234.175   24.884  269.325   33.328   15.142   0.8217   16.141   1.0324 -0.9992428 1.319501 
1 1 1   -1    5   48 o   12.914   0.6039  171.066   15.561  187.106   22.311  155.872   21.714   13.514   0.8255   12.314   0.8817 1.200138 1.207790 
1 1 1   -1    5   49 f   9.7531   0.6876   99.005   13.406  102.760   18.977   95.264   18.940   9.9449   0.9541   9.5613   0.9904 0.3835354 1.375242 
1 1 1   -1    5   50 o   5.2499   1.0320   32.111   11.420   38.226   15.725   25.287   16.613   5.7806   1.3794   4.7191   1.5355 1.061537 2.064059 
1 1 1   -1    5   51 o   11.211   0.6387  132.202   14.300  139.935   20.228  124.476   20.219   11.556   0.8752   10.867   0.9303 0.6891584 1.277313 
1 1 1   -1    5   52 o   9.1137   0.7634   89.750   13.717  111.443   20.257   71.381   18.641   10.180   0.9950   8.0476   1.1582 2.132223 1.526849 
1 1 1   -1    5   53 o   7.4457   0.8629   63.555   12.488   62.293   18.505   64.610   16.922   7.2695   1.3215   7.6218   1.1101 -0.3523011 1.725852 
1 1 1   -1    6    1 o  116.935   1.4979 13751.39  350.270 13993.46  495.113 13508.85  495.599  117.971   2.0984  115.899   2.1381 2.072777 2.995798 
1 1 1   -1    6    2 o   47.078   0.8410  2219.79   79.174  2181.84  111.264  2258.71  112.689   46.670   1.1920   47.485   1.1866 -0.8154030 1.681921 
1 1 1   -1    6    3 o   95.790   1.5260  9225.92  292.332  9095.47  412.628  9357.38  414.215   95.107   2.1693   96.473   2.1468 -1.365074 3.051969 
1 1 1   -1    6    4 o   31.694   0.5813  1006.22   34.843  1002.55   59.929  1008.10   42.824   31.647   0.9468   31.742   0.6746 -0.9557152E-01 1.162562 
1 1 1   -1    6    5 o   19.917   0.4897  395.843   18.528  400.306   31.700  393.527   22.835   20.000   0.7925   19.834   0.5757 0.1666603 0.9794862 
1 1 1   -1    6    6 o   37.646   0.5345  1418.20   40.246  1422.57   57.104  1413.88   56.731   37.704   0.7573   37.589   0.7546 0.1153030 1.069076 
1 1 1   -1    6    7 o   10.563   0.3860  111.808   8.1389  104.648   11.566  118.831   11.455   10.228   0.5654   10.899   0.5255 -0.6713848 0.7719261 
1 1 1   -1    6    8 o   82.599   0.9527  6841.70  157.387  6875.66  222.765  6807.85  222.394   82.804   1.3451   82.394   1.3496 0.4101257 1.905457 
1 1 1   -1    6    9 o   54.333   0.6816  2957.91   74.066  2950.56  104.927  2965.22  104.565   54.266   0.9668   54.401   0.9611 -0.1352615 1.363205 
1 1 1   -1    6   10 o   16.688   0.4103  278.952   13.684  266.873   19.412  290.883   19.292   16.328   0.5944   17.047   0.5658 -0.7194843 0.8206873 
1 1 1   -1    6   11 f   9.5640   0.4950   90.596   8.9913   94.896   15.513   88.420   11.034   9.7305   0.7971   9.3975   0.5871 0.3330765 0.9899711 
1 1 1   -1    6   12 o   15.738   0.5086  252.084   15.032  236.588   25.805  260.044   18.494   15.360   0.8400   16.116   0.5738 -0.7551508 1.017262 
1 1 1   -1    6   13 o   27.114   0.5688  738.467   29.173  731.816   50.072  741.885   35.895   27.011   0.9269   27.217   0.6594 -0.2056942 1.137531 
1 1 1   -1    6   14 o   45.863   0.7444  2110.56   64.536  2113.36  111.204  2109.14   79.247   45.858   1.2125   45.868   0.8639 -0.9811401E-02 1.488747 
1 1 1   -1    6   15 o   95.554   1.3320  9199.48  240.491  9335.62  415.849  9131.07  294.787   95.911   2.1679   95.197   1.5483 0.7146454 2.664013 
1 1 1   -1    6   16 f   22.384   0.5105  502.005   20.094  500.955   39.241  502.378   23.393   22.362   0.8774   22.407   0.5220 -0.4475594E-01 1.020947 
1 1 1   -1    6   17 o   94.509   1.2333  8922.40  202.928  9105.14  404.353  8860.88  234.613   95.022   2.1277   93.996   1.2480 1.025459 2.466685 
1 1 1   -1    6   18 o   47.089   0.7478  2192.56   67.005  2314.86  115.358  2130.28   82.315   48.054   1.2003   46.124   0.8923 1.930294 1.495644 
1 1 1   -1    6   19 o   65.760   0.9217  4329.94  121.219   0.0000   0.0000  4329.94  121.219  ?   ?    65.760   0.9217      ?      ? 
1 1 1   -1    6   20 o   34.647   0.6154  1201.09   42.646   0.0000   0.0000  1201.09   42.646  ?   ?    34.647   0.6154      ?      ? 
1 1 1   -1    6   21 o   70.665   0.9778  5000.29  138.191   0.0000   0.0000  5000.29  138.191  ?   ?    70.665   0.9778      ?      ? 
1 1 1   -1    6   22 o   88.832   1.2514  7928.52  209.996  7932.84  362.227  7926.33  257.725   88.779   2.0401   88.884   1.4498 -0.1055527 2.502736 
1 1 1   -1    6   23 o   63.942   1.1110  4106.95  142.034  4147.52  199.154  4064.95  202.625   64.267   1.5494   63.616   1.5926 0.6505051 2.221926 
1 1 1   -1    6   24 o   35.648   0.7786  1274.00   55.473  1289.95   77.352  1257.10   79.599   35.880   1.0779   35.417   1.1237 0.4629631 1.557158 
1 1 1   -1    6   25 o   32.762   0.6417  1063.96   40.110  1112.42   68.505  1038.68   49.477   33.316   1.0281   32.209   0.7681 1.107288 1.283336 
1 1 1   -1    6   26 o   32.232   0.6289  1018.02   38.715  1116.12   66.653  968.063   47.560   33.371   0.9987   31.093   0.7648 2.277588 1.257882 
1 1 1   -1    6   27 o   42.536   0.7208  1793.48   58.341  1880.78  100.278  1748.82   71.731   43.293   1.1581   41.779   0.8585 1.514050 1.441592 
1 1 1   -1    6   28 o   43.993   0.6997  1932.08   54.011  1960.27  106.242  1922.26   62.721   44.177   1.2025   43.809   0.7159 0.3676109 1.399424 
1 1 1   -1    6   29 o   31.824   0.5962  995.356   33.486  1058.81   66.027  973.383   38.853   32.473   1.0166   31.175   0.6231 1.298088 1.192414 
1 1 1   -1    6   30 o   25.061   0.5095  630.263   25.457  569.154   35.781  692.909   36.228   23.826   0.7509   26.295   0.6889 -2.468403 1.019001 
1 1 1   -1    6   31 o   19.450   0.5083  380.393   19.687  338.461   27.784  422.671   27.899   18.368   0.7563   20.532   0.6794 -2.164520 1.016650 
1 1 1   -1    6   32 o   8.4169   0.7394   72.130   12.296   60.868   17.703   82.629   17.092   7.7695   1.1392   9.0643   0.9428 -1.294755 1.478779 
1 1 1   -1    6   33 o   41.472   0.5987  1728.05   49.651  1699.74   70.116  1756.52   70.318   41.130   0.8524   41.814   0.8408 -0.6839676 1.197313 
1 1 1   -1    6   34 o   20.883   0.5065  437.766   21.154  440.987   30.064  434.606   29.771   20.959   0.7172   20.807   0.7154 0.1519814 1.013029 
1 1 1   -1    6   35 o   36.528   0.5644  1341.24   41.236  1340.72   58.329  1341.76   58.304   36.521   0.7986   36.535   0.7979 -0.1433182E-01 1.128887 
1 1 1   -1    6   36 o   31.749   0.5392  1013.78   34.204  1070.30   48.475  957.743   48.270   32.635   0.7427   30.863   0.7820 1.771931 1.078469 
1 1 1   -1    6   37 o   18.650   0.5142  349.741   19.175  347.082   27.359  352.308   26.882   18.579   0.7363   18.721   0.7180 -0.1418858 1.028411 
1 1 1   -1    6   38 o   7.0529   0.8856   51.663   12.097   62.033   17.327   41.802   16.897   7.8237   1.1074   6.2820   1.3823 1.541685 1.771184 
1 1 1   -1    6   39 o   18.360   0.6581  338.903   22.324  344.368   40.291  336.482   26.816   18.432   1.0930   18.287   0.7332 0.1445274 1.316105 
1 1 1   -1    6   40 o   19.535   0.6507  378.909   23.636  403.693   42.646  367.919   28.397   19.954   1.0686   19.117   0.7427 0.8367367 1.301367 
1 1 1   -1    6   41 o   29.488   0.6672  875.334   36.747  892.535   65.065  867.278   44.528   29.639   1.0976   29.337   0.7589 0.3012295 1.334447 
1 1 1   -1    6   42 f   20.013   0.6314  403.272   24.112  412.708   40.933  398.259   29.837   20.156   1.0154   19.871   0.7508 0.2856045 1.262828 
1 1 1   -1    6   43 o   19.890   0.7532  401.282   29.857  357.311   40.844  451.740   43.754   18.716   1.0911   21.064   1.0386 -2.347769 1.506406 
1 1 1   -1    6   44 o   24.225   0.7559  601.576   36.493  627.305   50.261  572.890   53.070   24.801   1.0133   23.649   1.1220 1.152065 1.511859 
1 1 1   -1    6   45 o   12.863   0.8002  172.670   18.854  176.175   22.688  164.850   33.893   13.157   0.8622   12.569   1.3483 0.5875292 1.600381 
1 1 1   -1    6   46 o   9.4589   0.8497   90.859   15.680   83.835   19.792  102.700   25.697   9.0088   1.0985   9.9089   1.2966 -0.9001656 1.699389 
1 1 1   -1    6   47 o   9.1120   0.9041   87.735   15.489   88.495   19.016   86.236   26.699   9.2514   1.0277   8.9726   1.4878 0.2788477 1.808269 
1 1 1   -1    6   48 o   6.5073   0.9762   46.853   12.337   38.773   17.280   55.252   17.619   5.8860   1.4718   7.1286   1.2829 -1.242601 1.952464 
1 1 1   -1    6   49 o   4.2719   1.0352   17.476   11.474   5.6622   16.255   29.207   16.198   3.4571   1.4336   5.0866   1.4939 -1.629433 2.070491 
1 1 1   -1    6   50 o   5.2394   1.0627   31.991   11.732   30.253   16.762   33.659   16.426   5.1000   1.5252   5.3788   1.4803 -0.2788672 2.125445 
1 1 1   -1    6   51 o   14.559   0.5607  220.592   16.325  221.050   23.138  220.137   23.037   14.574   0.7938   14.545   0.7919 0.2880001E-01 1.121317 
1 1 1   -1    6   52 o   2.7339   0.8724  -7.0888   10.802 -22.3620   16.668   3.9712   14.184   2.3677   1.1461   3.1001   1.3156 -0.7324066 1.744850 
1 1 1   -1    6   53 o   3.7593   1.0364   12.724   11.373   21.819   17.407   5.9493   15.022   4.2913   1.5633   3.2273   1.3609 1.064031 2.072702 
1 1 1   -1    7    1 o  121.096   1.6295 14666.07  373.348 14484.46  457.597 15027.67  645.698  120.099   1.9051  122.094   2.6443 -1.994621 3.259066 
1 1 1   -1    7    2 o   60.902   1.0255  3717.66  124.896  3641.68  175.656  3795.35  177.619   60.272   1.4572   61.532   1.4433 -1.259995 2.050991 
1 1 1   -1    7    3 o   36.889   0.7242  1362.22   53.420  1349.97   74.730  1375.03   76.393   36.719   1.0176   37.058   1.0307 -0.3386078 1.448400 
1 1 1   -1    7    4 o   19.176   0.4857  372.869   17.503  353.264   30.087  382.898   21.519   18.788   0.8007   19.564   0.5500 -0.7761822 0.9713851 
1 1 1   -1    7    5 f   29.726   0.5752  894.202   32.222  854.547   55.203  914.696   39.685   29.216   0.9447   30.236   0.6563 -1.019653 1.150301 
1 1 1   -1    7    6 o   44.964   0.7247  2030.00   61.560  2008.96  105.924  2040.74   75.647   44.777   1.1828   45.152   0.8377 -0.3752289 1.449398 
1 1 1   -1    7    7 o   18.228   0.5799  335.718   20.921  383.939   29.229  285.059   29.958   19.585   0.7462   16.872   0.8878 2.712769 1.159760 
1 1 1   -1    7    8 o   46.239   0.6854  2104.78   55.858  2223.21  110.208  2063.84   64.798   47.076   1.1705   45.403   0.7136 1.673466 1.370899 
1 1 1   -1    7    9 o   46.942   0.6993  2182.51   57.670  2267.58  113.873  2153.17   66.881   47.517   1.1982   46.366   0.7212 1.151226 1.398538 
1 1 1   -1    7   10 o   23.903   0.4946  556.218   21.027  607.692   41.209  538.100   24.449   24.621   0.8369   23.186   0.5272 1.435284 0.9891051 
1 1 1   -1    7   11 o   24.937   0.5338  641.206   23.032  587.237   45.067  660.283   26.795   24.192   0.9314   25.682   0.5217 -1.489996 1.067561 
1 1 1   -1    7   12 o   25.345   0.5570  649.039   26.651  627.876   45.645  659.986   32.828   25.020   0.9122   25.671   0.6394 -0.6515255 1.113953 
1 1 1   -1    7   13 o   8.1754   0.5338   65.880   8.3014   70.432   14.343   63.587   10.180   8.3821   0.8556   7.9687   0.6387 0.4134216 1.067697 
1 1 1   -1    7   14 o   42.965   0.6633  1828.65   50.062  1899.03   98.856  1804.38   58.056   43.485   1.1367   42.445   0.6839 1.039772 1.326550 
1 1 1   -1    7   15 o   36.824   0.6063  1336.89   39.339  1404.48   77.548  1313.47   45.649   37.425   1.0360   36.223   0.6301 1.201591 1.212603 
1 1 1   -1    7   16 o   31.811   0.5898  1032.73   32.539  974.265   63.961  1053.15   37.795   31.181   1.0257   32.441   0.5825 -1.260616 1.179527 
1 1 1   -1    7   17 o   18.341   0.4832  325.200   15.829  362.180   30.949  312.100   18.420   19.020   0.8136   17.662   0.5215 1.357853 0.9663649 
1 1 1   -1    7   18 o   52.121   0.7774  2719.22   81.040   0.0000   0.0000  2719.22   81.040  ?   ?    52.121   0.7774      ?      ? 
1 1 1   -1    7   19 o   61.875   0.8801  3832.91  108.911   0.0000   0.0000  3832.91  108.911  ?   ?    61.875   0.8801      ?      ? 
1 1 1   -1    7   20 o   6.4050   0.7127   41.055   9.1298   0.0000   0.0000   41.055   9.1298  ?   ?    6.4050   0.7127      ?      ? 
1 1 1   -1    7   21 o   58.290   0.8897  3409.35   98.120  3393.27  168.560  3417.59  120.672   58.164   1.4490   58.416   1.0329 -0.2511368 1.779441 
1 1 1   -1    7   22 o   29.779   0.6050  881.932   34.356  907.391   58.520  868.543   42.439   30.099   0.9721   29.458   0.7203 0.6409054 1.209917 
1 1 1   -1    7   23 o   51.284   0.9501  2639.18   97.403  2670.21  136.137  2606.63  139.419   51.596   1.3193   50.972   1.3676 0.6237640 1.900211 
1 1 1   -1    7   24 o   38.465   0.6789  1459.23   50.008  1560.23   85.134  1406.02   61.792   39.457   1.0788   37.473   0.8245 1.983845 1.357797 
1 1 1   -1    7   25 o   26.955   0.6052  716.374   31.127  765.132   53.402  691.283   38.308   27.633   0.9663   26.277   0.7289 1.355909 1.210381 
1 1 1   -1    7   26 o   55.607   0.8736  3132.97   91.400  3015.32  157.369  3192.86  112.278   54.775   1.4365   56.438   0.9947 -1.662621 1.747272 
1 1 1   -1    7   27 o   62.608   0.9594  3994.52  112.677  3773.91  194.127  4106.61  138.371   61.232   1.5852   63.985   1.0813 -2.753597 1.918845 
1 1 1   -1    7   28 o   7.9071   0.8806   60.566   13.537   72.675   22.585   53.777   16.911   8.4983   1.3288   7.3159   1.1557 1.182368 1.761104 
1 1 1   -1    7   29 o   19.757   0.5733  389.545   19.895  395.258   39.072  387.545   23.117   19.842   0.9846   19.672   0.5875 0.1694241 1.146587 
1 1 1   -1    7   30 o   17.677   0.6350  322.807   21.020  286.496   35.680  342.109   26.013   16.880   1.0569   18.474   0.7041 -1.593771 1.269909 
1 1 1   -1    7   31 o   41.948   0.6006  1767.24   50.375  1711.46   71.067  1823.57   71.417   41.280   0.8608   42.616   0.8379 -1.335358 1.201269 
1 1 1   -1    7   32 o   23.761   0.5049  566.803   23.936  515.998   33.563  619.391   34.147   22.674   0.7401   24.848   0.6871 -2.174273 1.009897 
1 1 1   -1    7   33 o   25.293   0.5101  642.140   25.788  615.047   36.397  669.451   36.544   24.756   0.7351   25.831   0.7074 -1.075098 1.020188 
1 1 1   -1    7   34 o   40.668   0.5919  1664.04   48.099  1577.62   67.871  1751.23   68.173   39.602   0.8569   41.735   0.8167 -2.133434 1.183799 
1 1 1   -1    7   35 o   20.798   0.5090  434.433   21.167  425.380   30.065  443.330   29.805   20.582   0.7304   21.014   0.7092 -0.4322433 1.018010 
1 1 1   -1    7   36 o   10.094   0.6526  102.751   13.168  102.514   18.921  102.973   18.337   10.082   0.9384   10.107   0.9072 -0.2534771E-01 1.305168 
1 1 1   -1    7   37 o   20.861   0.5116  437.612   21.330  459.030   30.310  416.599   30.021   21.369   0.7092   20.353   0.7375 1.015900 1.023186 
1 1 1   -1    7   38 o   19.886   0.5162  397.759   20.532  399.696   29.159  395.855   28.914   19.934   0.7314   19.838   0.7288 0.9558105E-01 1.032495 
1 1 1   -1    7   39 o   40.870   0.7430  1681.74   57.014  1720.56  100.019  1663.06   69.392   41.130   1.2159   40.610   0.8544 0.5201721 1.486044 
1 1 1   -1    7   40 o   11.110   0.8049  119.774   16.825  142.351   30.323  109.731   20.223   11.808   1.2840   10.413   0.9711 1.394923 1.609868 
1 1 1   -1    7   41 o   20.164   0.6599  413.286   24.841  406.042   43.613  416.764   30.223   19.989   1.0909   20.339   0.7430 -0.3491745 1.319873 
1 1 1   -1    7   42 o   16.686   0.6681  287.983   20.998  264.469   35.542  300.591   26.026   16.110   1.1031   17.261   0.7539 -1.151014 1.336105 
1 1 1   -1    7   43 o   4.6902   1.2568   15.445   16.795   3.6450   23.284   28.244   24.249   4.0230   1.6953   5.3575   1.8558 -1.334437 2.513569 
1 1 1   -1    7   44 o   25.610   0.6535  656.691   31.510  636.545   38.289  698.968   55.468   25.081   0.7633   26.139   1.0610 -1.057804 1.307068 
1 1 1   -1    7   45 o   15.236   0.6998  231.993   20.022  221.585   24.201  254.570   35.645   14.764   0.8196   15.708   1.1346 -0.9439850 1.399673 
1 1 1   -1    7   46 o   10.814   0.8188  123.654   16.618  128.456   20.530  114.526   28.303   11.199   0.9166   10.429   1.3570 0.7704744 1.637555 
1 1 1   -1    7   47 o   12.313   0.7182  153.404   17.035  144.805   21.152  169.274   28.736   11.880   0.8903   12.747   1.1272 -0.8671741 1.436379 
1 1 1   -1    7   48 o   2.7643   0.8840  -8.0280   10.760 -16.8860   15.755  -0.2831   14.732   2.4943   1.1819   3.0344   1.3149 -0.5400875 1.767970 
1 1 1   -1    7   49 o   6.5199   0.9363   47.381   12.034   67.127   17.372   29.164   16.685   7.9722   1.0895   5.0676   1.5231 2.904565 1.872676 
1 1 1   -1    7   50 o   4.5799   0.9745   21.874   11.335   39.893   15.724   2.3777   16.355   5.9085   1.3589   3.2514   1.3971 2.657099 1.948998 
1 1 1   -1    7   51 o   3.1957   0.9401   0.9260   11.194 -17.5759   17.161   14.629   14.769   2.5580   1.2182   3.8334   1.4323 -1.275370 1.880251 
1 1 1   -1    7   52 o   3.7689   1.0131   12.500   11.528  -1.1305   17.380   23.209   15.405   3.1052   1.3835   4.4327   1.4803 -1.327551 2.026212 
1 1 1   -1    8    1 o   15.504   0.4393  237.573   12.904  231.660   15.787  249.471   22.396   15.218   0.5187   15.790   0.7092 -0.5717983 0.8786489 
1 1 1   -1    8    2 o   46.064   0.8303  2125.27   76.486  2095.76  107.127  2155.96  109.240   45.738   1.1711   46.390   1.1774 -0.6518669 1.660649 
1 1 1   -1    8    3 o   43.595   0.8035  1903.17   70.041  1852.03   97.985  1956.60  100.156   42.996   1.1395   44.194   1.1331 -1.197647 1.606975 
1 1 1   -1    8    4 o   77.914   1.2723  6100.11  198.247  5996.15  279.424  6205.48  281.312   77.244   1.8087   78.585   1.7899 -1.340744 2.544618 
1 1 1   -1    8    5 o   61.126   0.9041  3755.05  104.325  3724.06  179.836  3770.77  128.079   60.906   1.4763   61.347   1.0439 -0.4404297 1.808113 
1 1 1   -1    8    6 o   47.901   0.7690  2336.36   69.115  2194.39  118.860  2408.88   84.954   46.762   1.2709   49.040   0.8662 -2.278122 1.537990 
1 1 1   -1    8    7 f   31.671   0.5812  1038.39   31.827  937.914   62.110  1074.17   37.062   30.582   1.0155   32.760   0.5657 -2.178288 1.162398 
1 1 1   -1    8    8 o   11.543   0.4487  132.626   9.1750  135.143   17.805  131.716   10.706   11.614   0.7665   11.473   0.4666 0.1413870 0.8973728 
1 1 1   -1    8    9 o   4.5365   0.5711   19.211   4.4547   24.962   9.1201   17.409   5.1051   4.9034   0.9644   4.1696   0.6122 0.7337823 1.142254 
1 1 1   -1    8   10 o   44.117   0.6819  1954.40   52.591  1951.05  103.598  1955.57   61.041   44.053   1.1758   44.181   0.6908 -0.1280060 1.363747 
1 1 1   -1    8   11 o   5.6730   0.5487   31.442   5.4924   33.979   10.873   30.573   6.3642   5.8200   0.9341   5.5260   0.5758 0.2939410 1.097317 
1 1 1   -1    8   12 o   52.964   0.7743  2817.55   71.486  2814.44  141.453  2818.61   82.843   52.893   1.3372   53.036   0.7810 -0.1436424 1.548548 
1 1 1   -1    8   13 o   6.4001   0.6157   43.507   6.3969   38.250   12.915   45.216   7.3636   6.0793   1.1028   6.7209   0.5478 -0.6416287 1.231362 
1 1 1   -1    8   14 o   48.993   0.7310  2400.42   62.588  2421.25  123.700  2393.25   72.561   49.102   1.2596   48.885   0.7422 0.2170563 1.462007 
1 1 1   -1    8   15 o   18.942   0.4895  353.879   16.416  370.497   32.097  347.993   19.103   19.234   0.8344   18.649   0.5122 0.5849075 0.9790089 
1 1 1   -1    8   16 o   17.488   0.4826  298.300   15.026  323.142   29.353  289.478   17.492   17.965   0.8169   17.010   0.5142 0.9554482 0.9652734 
1 1 1   -1    8   17 o   33.156   0.5852  1092.95   34.111  1116.58   67.041  1084.70   39.623   33.388   1.0040   32.925   0.6017 0.4626274 1.170483 
1 1 1   -1    8   18 o   41.537   0.6751  1726.52   56.087   0.0000   0.0000  1726.52   56.087  ?   ?    41.537   0.6751      ?      ? 
1 1 1   -1    8   19 f   64.255   0.9054  4133.67  116.347   0.0000   0.0000  4133.67  116.347  ?   ?    64.255   0.9054      ?      ? 
1 1 1   -1    8   20 o   54.415   0.7998  2963.60   87.043   0.0000   0.0000  2963.60   87.043  ?   ?    54.415   0.7998      ?      ? 
1 1 1   -1    8   21 o   42.647   0.7291  1839.29   58.703  1768.15  100.381  1876.27   72.368   42.002   1.1950   43.292   0.8358 -1.290020 1.458248 
1 1 1   -1    8   22 o   36.409   0.6536  1312.72   45.425  1377.00   77.553  1279.14   56.045   37.073   1.0460   35.746   0.7839 1.326660 1.307123 
1 1 1   -1    8   23 o   42.239   0.8449  1788.82   71.343  1796.57   99.476  1780.61  102.374   42.335   1.1748   42.143   1.2146 0.1919785 1.689823 
1 1 1   -1    8   24 o   7.6773   0.9202   60.155   12.389   60.382   23.250   60.065   14.641   7.6116   1.5790   7.7429   0.9454 -0.1313968 1.840435 
1 1 1   -1    8   25 o   69.128   1.0284  4831.19  134.251  4709.71  230.210  4893.80  165.263   68.411   1.6826   69.846   1.1830 -1.435585 2.056842 
1 1 1   -1    8   26 o   24.939   0.6019  618.657   28.444  636.974   49.123  609.418   34.888   25.208   0.9744   24.671   0.7071 0.5371456 1.203888 
1 1 1   -1    8   27 o   35.226   0.6604  1232.95   44.222  1279.10   75.991  1209.32   54.379   35.706   1.0641   34.745   0.7825 0.9616051 1.320879 
1 1 1   -1    8   28 o   41.032   0.7177  1688.96   55.887  1694.84   95.596  1685.91   68.885   41.061   1.1641   41.004   0.8400 0.5701447E-01 1.435497 
1 1 1   -1    8   29 o   37.078   0.6427  1375.37   41.796  1388.81   82.160  1370.68   48.547   37.167   1.1053   36.988   0.6563 0.1795921 1.285418 
1 1 1   -1    8   30 o   14.346   0.6636  215.108   17.332  185.834   30.723  228.772   20.991   13.586   1.1307   15.106   0.6948 -1.519979 1.327121 
1 1 1   -1    8   31 f   32.946   0.5406  1089.34   35.620  1087.10   50.331  1091.60   50.417   32.912   0.7646   32.980   0.7644 -0.6805420E-01 1.081161 
1 1 1   -1    8   32 o   16.994   0.5197  290.165   17.643  275.879   25.080  304.159   24.822   16.578   0.7564   17.410   0.7129 -0.8326569 1.039409 
1 1 1   -1    8   33 o   33.107   0.5431  1100.86   35.943  1060.66   50.736  1141.37   50.928   32.498   0.7806   33.716   0.7552 -1.218353 1.086162 
1 1 1   -1    8   34 o   33.117   0.5441  1102.29   36.029  1071.65   50.852  1133.17   51.053   32.653   0.7787   33.581   0.7602 -0.9282188 1.088197 
1 1 1   -1    8   35 o   31.229   0.5347  979.779   33.396  990.812   47.105  968.629   47.353   31.407   0.7499   31.051   0.7625 0.3559055 1.069475 
1 1 1   -1    8   36 o   20.977   0.5083  442.440   21.319  435.069   30.295  449.672   30.007   20.803   0.7281   21.152   0.7093 -0.3491135 1.016529 
1 1 1   -1    8   37 o   27.556   0.5210  763.795   28.711  756.856   40.679  770.682   40.528   27.430   0.7415   27.682   0.7320 -0.2514629 1.041973 
1 1 1   -1    8   38 o   28.717   0.5263  829.767   30.224  822.033   42.677  837.549   42.810   28.582   0.7466   28.852   0.7419 -0.2695866 1.052510 
1 1 1   -1    8   39 o   12.596   0.7343  154.355   17.229  178.030   31.500  144.249   20.580   13.234   1.1902   11.959   0.8605 1.274886 1.468642 
1 1 1   -1    8   40 o   9.7117   0.8523   93.458   15.495  103.709   27.826   88.851   18.655   10.058   1.3832   9.3652   0.9960 0.6928902 1.704516 
1 1 1   -1    8   41 o   18.888   0.6317  358.536   22.750  368.337   38.723  353.370   28.113   19.052   1.0162   18.723   0.7508 0.3292427 1.263477 
1 1 1   -1    8   42 o   8.4165   0.9227   69.484   14.970   85.204   25.627   61.341   18.445   9.0879   1.4100   7.7451   1.1907 1.342790 1.845484 
1 1 1   -1    8   43 o   25.291   0.6435  654.133   30.856  632.951   52.318  665.431   38.208   24.913   1.0500   25.668   0.7443 -0.7557240 1.287056 
1 1 1   -1    8   44 o   6.4956   1.1641   49.284   15.426   58.498   18.590   28.915   27.640   7.5232   1.2355   5.4681   1.9733 2.055051 2.328222 
1 1 1   -1    8   45 o   13.895   0.7500  197.198   19.376  194.821   23.391  202.396   34.586   13.833   0.8455   13.957   1.2390 -0.1241608 1.500031 
1 1 1   -1    8   46 o   17.941   0.6410  326.158   21.825  318.204   26.785  341.868   37.645   17.685   0.7573   18.196   1.0344 -0.5113754 1.282004 
1 1 1   -1    8   47 o   7.3966   1.0488   60.154   14.469   61.030   17.858   58.481   24.689   7.6362   1.1693   7.1571   1.7414 0.4790587 2.097521 
1 1 1   -1    8   48 o   9.9739   0.8455  108.324   15.635  114.886   19.263   95.655   26.766   10.543   0.9135   9.4048   1.4230 1.138188 1.690994 
1 1 1   -1    8   49 o   4.3317   1.0228   19.542   11.162   8.1027   16.330   29.574   15.292   3.5733   1.4544   5.0900   1.4385 -1.516659 2.045589 
1 1 1   -1    8   50 o   7.5276   0.8059   61.059   12.122   63.503   17.096   58.586   17.192   7.6925   1.1112   7.3627   1.1675 0.3298554 1.611767 
1 1 1   -1    8   51 o   7.8042   0.8900   70.463   13.039   54.886   19.492   83.080   17.543   6.8017   1.4753   8.8066   0.9960 -2.004982 1.780070 
1 1 1   -1    8   52 o   5.0132   1.0917   30.879   11.958   34.131   18.058   28.339   15.957   5.2141   1.5884   4.8124   1.4979 0.4017048 2.183322 
1 1 1   -1    9    1 o   84.109   1.1792  7126.69  186.654  7154.35  228.451  7071.14  323.723   84.433   1.3529   83.786   1.9319 0.6472244 2.358451 
1 1 1   -1    9    2 o   26.495   0.6048  701.958   31.988  644.290   44.367  764.383   46.161   25.363   0.8746   27.628   0.8354 -2.264732 1.209513 
1 1 1   -1    9    3 f   7.6967   0.5214   59.354   8.0184   60.414   11.147   58.218   11.542   7.7682   0.7175   7.6252   0.7569 0.1430106 1.042898 
1 1 1   -1    9    4 o   29.639   0.6554  881.963   38.777  917.223   53.979  844.364   55.742   30.255   0.8921   29.024   0.9603 1.231180 1.310701 
1 1 1   -1    9    5 o   26.765   0.5490  726.830   27.672  689.845   47.386  745.971   34.089   26.234   0.9031   27.297   0.6244 -1.063139 1.097982 
1 1 1   -1    9    6 o   39.112   0.6604  1533.01   48.941  1537.23   83.965  1530.84   60.231   39.135   1.0728   39.088   0.7704 0.4648590E-01 1.320758 
1 1 1   -1    9    7 o   29.563   0.5553  892.035   28.679  842.613   55.768  909.803   33.439   28.980   0.9622   30.146   0.5546 -1.166660 1.110590 
1 1 1   -1    9    8 o   37.808   0.6194  1436.58   41.084  1427.48   80.417  1439.79   47.791   37.700   1.0665   37.916   0.6302 -0.2157936 1.238826 
1 1 1   -1    9    9 o   20.802   0.5062  450.158   18.227  400.214   35.351  468.244   21.273   19.976   0.8849   21.629   0.4918 -1.653387 1.012336 
1 1 1   -1    9   10 o   10.430   0.4512  103.556   8.4455  121.198   16.555   97.350   9.8193   10.998   0.7526   9.8623   0.4978 1.135847 0.9023845 
1 1 1   -1    9   11 o   18.663   0.4898  353.435   16.014  339.389   31.144  358.483   18.671   18.400   0.8463   18.926   0.4933 -0.5255489 0.9795519 
1 1 1   -1    9   12 o   27.786   0.5483  782.816   26.600  754.576   52.043  792.802   30.948   27.429   0.9487   28.143   0.5498 -0.7138920 1.096513 
1 1 1   -1    9   13 o   40.871   0.6475  1662.20   46.489  1699.14   91.455  1649.33   53.984   41.153   1.1112   40.588   0.6650 0.5650177 1.294965 
1 1 1   -1    9   14 o   36.407   0.6189  1337.83   39.333  1306.56   77.251  1348.77   45.700   36.103   1.0699   36.711   0.6224 -0.6075897 1.237761 
1 1 1   -1    9   15 o   26.375   0.5474  708.550   25.137  671.677   49.196  721.580   29.243   25.896   0.9499   26.855   0.5445 -0.9593430 1.094854 
1 1 1   -1    9   16 o   75.895   1.0070  5692.80  133.862  5960.11  266.015  5602.16  154.904   77.009   1.7272   74.780   1.0357 2.229012 2.013904 
1 1 1   -1    9   17 o   58.391   0.8419  3413.12   98.316   0.0000   0.0000  3413.12   98.316  ?   ?    58.391   0.8419      ?      ? 
1 1 1   -1    9   18 o   37.358   0.6381  1396.47   47.680   0.0000   0.0000  1396.47   47.680  ?   ?    37.358   0.6381      ?      ? 
1 1 1   -1    9   19 f   61.266   0.8730  3757.55  106.965   0.0000   0.0000  3757.55  106.965  ?   ?    61.266   0.8730      ?      ? 
1 1 1   -1    9   20 o   35.918   0.7701  1291.26   55.319   0.0000   0.0000  1291.26   55.319  ?   ?    35.918   0.7701      ?      ? 
1 1 1   -1    9   21 o   11.654   0.5778  131.947   12.859  149.255   22.276  123.296   15.748   12.208   0.9123   11.099   0.7094 1.109209 1.155686 
1 1 1   -1    9   22 o   50.905   0.8026  2576.80   77.627  2661.53  133.397  2533.41   95.454   51.515   1.2947   50.294   0.9490 1.221531 1.605260 
1 1 1   -1    9   23 o   20.685   0.5303  404.332   19.233  478.704   39.234  380.804   22.067   21.862   0.8973   19.508   0.5656 2.354254 1.060656 
1 1 1   -1    9   24 o   55.206   0.8360  2966.93   88.635  3373.90  151.666  2755.84  109.229   57.977   1.3080   52.434   1.0416 5.543159 1.672032 
1 1 1   -1    9   25 o   31.535   0.6350  979.808   38.486  1055.48   65.076  939.106   47.728   32.448   1.0028   30.622   0.7793 1.826229 1.269971 
1 1 1   -1    9   26 o   34.743   0.7790  1211.56   54.068  1225.50   74.935  1196.42   78.090   34.955   1.0719   34.532   1.1307 0.4229813 1.558009 
1 1 1   -1    9   27 o   3.0592   0.9507  -2.8920   10.569  -9.1793   19.329  -0.2100   12.624   3.2169   1.4443   2.9016   1.2366 0.3153193 1.901322 
1 1 1   -1    9   28 o   22.493   0.6001  504.645   25.638  516.259   43.982  498.668   31.553   22.678   0.9697   22.308   0.7072 0.3698273 1.200180 
1 1 1   -1    9   29 o   10.633   0.7319  120.930   12.956  100.360   26.057  127.686   14.933   9.9774   1.3058   11.288   0.6615 -1.310612 1.463787 
1 1 1   -1    9   30 o   14.208   0.5923  201.072   14.769  206.058   29.112  199.344   17.139   14.312   1.0170   14.104   0.6076 0.2082443 1.184694 
1 1 1   -1    9   31 o   10.182   0.6367  104.463   12.933   99.630   18.671  108.921   17.931   9.9528   0.9380   10.411   0.8611 -0.4584112 1.273322 
1 1 1   -1    9   32 o   23.155   0.5047  537.955   23.374  538.467   33.120  537.447   32.991   23.166   0.7148   23.144   0.7127 0.2173996E-01 1.009448 
1 1 1   -1    9   33 o   22.030   0.5051  487.224   22.254  493.645   31.559  480.874   31.385   22.175   0.7116   21.885   0.7170 0.2893658 1.010196 
1 1 1   -1    9   34 o   20.320   0.5032  414.621   20.447  405.413   28.899  423.850   28.935   20.093   0.7191   20.546   0.7041 -0.4535675 1.006467 
1 1 1   -1    9   35 o   8.0206   0.7609   65.394   12.130   58.864   17.499   71.435   16.830   7.6272   1.1471   8.4141   1.0001 -0.7869105 1.521888 
1 1 1   -1    9   36 o   34.730   0.5552  1213.92   38.559  1188.09   54.555  1239.70   54.508   34.358   0.7939   35.101   0.7764 -0.7432251 1.110473 
1 1 1   -1    9   37 o   11.031   0.6209  122.567   13.687  125.764   19.865  119.677   18.884   11.166   0.8895   10.895   0.8667 0.2712154 1.241890 
1 1 1   -1    9   38 o   6.5276   1.1508   42.265   13.948   54.956   25.954   37.111   16.539   7.1457   1.8131   5.9096   1.4176 1.236146 2.301510 
1 1 1   -1    9   39 o   3.2369   1.0297  -6.7345   12.702  -9.4813   23.883  -5.6512   14.999   3.5946   1.6102   2.8792   1.2839 0.7153387 2.059423 
1 1 1   -1    9   40 o   10.497   0.8417  109.565   16.156  119.017   30.141  105.754   19.138   10.770   1.3993   10.224   0.9359 0.5459862 1.683399 
1 1 1   -1    9   41 o   20.020   0.6232  399.705   23.814  424.849   40.754  386.669   29.345   20.459   0.9960   19.581   0.7493 0.8779182 1.246399 
1 1 1   -1    9   42 o   26.579   0.6389  716.923   32.244  712.885   54.903  719.049   39.839   26.466   1.0372   26.693   0.7462 -0.2267303 1.277793 
1 1 1   -1    9   43 o   11.809   0.7707  143.444   17.220  139.692   29.344  145.415   21.266   11.647   1.2597   11.970   0.8883 -0.3235798 1.541421 
1 1 1   -1    9   44 o   5.7669   1.2262   34.574   14.266   32.241   16.913   40.329   26.558   5.4478   1.5032   6.0861   1.9377 -0.6383071 2.452411 
1 1 1   -1    9   45 o   4.6564   1.1882   20.862   14.328   26.791   17.316   7.9924   25.512   5.0055   1.5608   4.3072   1.7919 0.6983204 2.376303 
1 1 1   -1    9   46 o   9.6031   1.0286   95.302   19.755   95.302   19.755   0.0000   0.0000   9.6031   1.0286  ?   ?       ?      ? 
1 1 1   -1    9   47 o   12.965   0.7357  179.513   17.629  189.010   21.580  160.464   30.563   13.596   0.7936   12.334   1.2390 1.262123 1.471370 
1 1 1   -1    9   48 o   3.3746   1.0232  -4.6308   12.571 -15.9004   15.872   14.339   20.592   2.5293   1.1948   4.2198   1.6614 -1.690489 2.046372 
1 1 1   -1    9   49 o   6.9384   0.8816   53.057   11.922   47.282   16.840   58.859   16.880   6.4653   1.3461   7.4114   1.1388 -0.9460297 1.763147 
1 1 1   -1    9   50 o   10.490   0.6555  115.855   13.706  104.250   19.161  128.016   19.614   9.9300   0.9648   11.050   0.8875 -1.119925 1.310930 
1 1 1   -1    9   51 o   6.8284   0.9116   52.932   12.152   61.886   17.666   44.889   16.743   7.4846   1.1802   6.1722   1.3898 1.312414 1.823255 
1 1 1   -1    9   52 o   3.2085   0.9757   4.1623   11.292   1.5412   17.162   6.1635   14.996   3.1723   1.3960   3.2447   1.3635 -0.7236338E-01 1.951386 
1 1 1   -1   10    1 o   10.726   0.4221  112.464   8.4942  107.691   10.253  122.911   15.168   10.373   0.4942   11.078   0.6846 -0.7049150 0.8442984 
1 1 1   -1   10    2 o   57.903   0.9977  3377.65  115.426  3501.06  161.848  3249.92  164.662   58.991   1.3718   56.816   1.4491 2.175087 1.995421 
1 1 1   -1   10    3 o   32.835   0.6825  1082.52   44.762  1104.46   62.146  1058.87   64.526   33.184   0.9364   32.486   0.9931 0.6980896 1.364965 
1 1 1   -1   10    4 o   19.321   0.5609  373.280   21.637  343.929   29.892  405.578   31.358   18.524   0.8069   20.117   0.7794 -1.593372 1.121808 
1 1 1   -1   10    5 f   16.867   0.5565  286.453   18.686  305.089   25.801  265.898   27.097   17.449   0.7393   16.285   0.8320 1.163666 1.112995 
1 1 1   -1   10    6 o   13.662   0.5048  200.796   12.524  150.665   21.306  227.262   15.481   12.257   0.8692   15.068   0.5137 -2.810833 1.009619 
1 1 1   -1   10    7 o   6.4403   0.4781   40.320   5.3807   44.089   10.845   39.089   6.1973   6.6315   0.8177   6.2492   0.4959 0.3823428 0.9562759 
1 1 1   -1   10    8 o   38.362   0.6147  1457.27   41.697  1514.90   81.523  1436.85   48.525   38.846   1.0493   37.878   0.6405 0.9675064 1.229373 
1 1 1   -1   10    9 f   33.279   0.5742  1104.20   33.716  1122.13   65.786  1097.81   39.265   33.444   0.9835   33.114   0.5929 0.3300819 1.148414 
1 1 1   -1   10   10 o   23.919   0.4986  562.908   21.246  595.483   41.232  551.133   24.790   24.373   0.8459   23.465   0.5282 0.9077473 0.9972442 
1 1 1   -1   10   11 o   13.789   0.4782  194.335   11.518  182.323   22.362  198.672   13.438   13.488   0.8290   14.090   0.4769 -0.6019211 0.9563339 
1 1 1   -1   10   12 o   46.335   0.6967  2131.05   56.772  2196.41  111.711  2108.30   65.919   46.782   1.1939   45.887   0.7183 0.8959160 1.393354 
1 1 1   -1   10   13 o   36.155   0.6046  1299.56   38.470  1329.41   75.503  1289.09   44.709   36.421   1.0365   35.890   0.6229 0.5314064 1.209278 
1 1 1   -1   10   14 o   56.906   0.8091  3218.29   80.641  3303.11  159.539  3189.18   93.459   57.374   1.3903   56.438   0.8280 0.9354782 1.618211 
1 1 1   -1   10   15 o   11.433   0.4913  124.845   9.9567  143.764   19.846  118.481   11.510   11.983   0.8281   10.882   0.5288 1.100926 0.9825252 
1 1 1   -1   10   16 o   47.838   0.7228  2286.40   60.498  2303.75  119.342  2280.40   70.183   47.941   1.2447   47.734   0.7351 0.2073708 1.445560 
1 1 1   -1   10   17 o   80.342   1.0847  6466.06  174.287   0.0000   0.0000  6466.06  174.287  ?   ?    80.342   1.0847      ?      ? 
1 1 1   -1   10   18 o   85.403   1.1413  7307.17  194.934   0.0000   0.0000  7307.17  194.934  ?   ?    85.403   1.1413      ?      ? 
1 1 1   -1   10   19 o   9.6224   0.5867   92.636   11.291   0.0000   0.0000   92.636   11.291  ?   ?    9.6224   0.5867      ?      ? 
1 1 1   -1   10   20 o   16.298   0.5657  272.871   17.261  245.325   29.448  287.288   21.305   15.651   0.9408   16.944   0.6287 -1.292672 1.131489 
1 1 1   -1   10   21 o   76.851   1.1019  5902.72  160.524  6020.42  276.304  5842.75  197.222   77.376   1.7855   76.327   1.2920 1.049324 2.203873 
1 1 1   -1   10   22 o   26.892   0.5894  704.145   30.211  788.909   52.452  662.066   36.956   28.066   0.9345   25.719   0.7185 2.346851 1.178733 
1 1 1   -1   10   23 o   50.627   0.7362  2495.22   65.839  2726.81  130.439  2416.04   76.268   52.132   1.2511   49.122   0.7763 3.009964 1.472350 
1 1 1   -1   10   24 o   61.400   0.9211  3750.89  107.690  3894.20  184.399  3676.71  132.664   62.247   1.4812   60.552   1.0954 1.694313 1.842261 
1 1 1   -1   10   25 o   27.808   0.6299  782.652   33.262  749.651   56.138  800.504   41.289   27.343   1.0266   28.274   0.7302 -0.9310741 1.259752 
1 1 1   -1   10   26 o   42.744   0.7317  1820.89   59.695  1872.80  101.474  1793.41   73.820   43.187   1.1748   42.301   0.8726 0.8863068 1.463419 
1 1 1   -1   10   27 o   37.132   0.6879  1395.06   48.158  1349.94   82.692  1418.22   59.241   36.651   1.1281   37.614   0.7875 -0.9631577 1.375778 
1 1 1   -1   10   28 o   48.923   0.7949  2404.34   73.643  2414.37  126.524  2399.21   90.565   48.957   1.2922   48.889   0.9262 0.6723404E-01 1.589870 
1 1 1   -1   10   29 o   34.808   0.6728  1226.80   44.295  1188.18   75.578  1247.01   54.668   34.359   1.0998   35.257   0.7753 -0.8972130 1.345614 
1 1 1   -1   10   30 o   14.786   0.5989  217.926   15.406  222.947   30.752  216.243   17.801   14.883   1.0331   14.689   0.6060 0.1940870 1.197742 
1 1 1   -1   10   31 o   17.861   0.5123  320.336   18.286  314.991   26.271  325.359   25.468   17.715   0.7415   18.007   0.7072 -0.2921925 1.024630 
1 1 1   -1   10   32 o   13.409   0.6487  182.408   16.548  186.101   20.576  175.646   27.845   13.615   0.7556   13.202   1.0546 0.4125967 1.297331 
1 1 1   -1   10   33 o   25.640   0.5079  660.257   26.047  667.998   36.936  652.599   36.736   25.790   0.7161   25.491   0.7206 0.2996883 1.015877 
1 1 1   -1   10   34 o   28.407   0.6253  811.980   33.826  812.319   41.883  811.343   57.364   28.441   0.7363   28.372   1.0109 0.6971741E-01 1.250657 
1 1 1   -1   10   35 o   30.775   0.5312  952.429   32.695  947.012   46.234  957.849   46.241   30.687   0.7533   30.863   0.7491 -0.1760464 1.062415 
1 1 1   -1   10   36 o   7.8373   0.7754   62.059   12.103   70.299   17.556   54.596   16.707   8.3358   1.0531   7.3388   1.1383 0.9969549 1.550707 
1 1 1   -1   10   37 o   20.704   0.5078  431.839   20.979  399.605   29.729  463.812   29.609   19.929   0.7459   21.480   0.6892 -1.551054 1.015573 
1 1 1   -1   10   38 o   20.150   0.6577  414.614   24.420  398.247   43.655  422.068   29.461   19.817   1.1014   20.483   0.7191 -0.6656532 1.315422 
1 1 1   -1   10   39 o   3.0762   0.9844  -7.8001   12.261 -13.4606   21.827  -5.1908   14.820   3.2746   1.4957   2.8778   1.2802 0.3968310 1.968769 
1 1 1   -1   10   40 o   17.589   0.6712  317.458   21.800  301.707   38.699  324.780   26.384   17.222   1.1235   17.956   0.7347 -0.7335491 1.342409 
1 1 1   -1   10   41 o   10.832   0.7978  121.497   16.217  114.095   27.813  125.311   19.962   10.539   1.3195   11.125   0.8972 -0.5853367 1.595629 
1 1 1   -1   10   42 o   5.8790   1.1399   39.572   14.211   21.838   24.341   48.744   17.504   4.9907   1.8438   6.7674   1.3407 -1.776680 2.279724 
1 1 1   -1   10   43 o   4.1786   1.0801   15.134   11.881   10.991   17.085   19.013   16.533   3.9252   1.5225   4.4321   1.5326 -0.5069270 2.160256 
1 1 1   -1   10   44 o   13.142   0.7265  164.731   17.922  143.791   21.378  214.241   32.872   11.874   0.9002   14.410   1.1406 -2.535364 1.453055 
1 1 1   -1   10   45 f   18.163   0.6552  321.184   22.442  291.039   27.004  388.493   40.351   16.909   0.7985   19.417   1.0391 -2.508503 1.310439 
1 1 1   -1   10   46 o   8.9978   1.0117   92.447   16.016  101.881   19.639   73.716   27.672   9.9372   0.9882   8.0585   1.7658 1.878667 2.023450 
1 1 1   -1   10   47 o   10.607   0.7715  116.510   15.959  112.945   20.306  122.269   25.811   10.444   0.9722   10.771   1.1982 -0.3270178 1.542980 
1 1 1   -1   10   48 o   6.9988   1.0646   54.868   13.940   53.074   17.289   58.200   23.566   6.9360   1.2939   7.0616   1.6910 -0.1256700 2.129237 
1 1 1   -1   10   49 f   2.9958   0.9051  -1.9673   10.368 -14.4767   14.760   10.214   14.566   2.4288   1.1488   3.5628   1.3990 -1.134071 1.810241 
1 1 1   -1   10   50 o   11.561   0.6398  139.497   14.724  157.506   22.040  124.979   19.788   12.231   0.9010   10.891   0.9085 1.340473 1.279504 
1 1 1   -1   10   51 o   6.2225   1.1055   51.015   14.701   63.185   18.395   29.503   24.457   7.5238   1.2225   4.9212   1.8422 2.602639 2.210931 
1 1 1   -1   10   52 o   5.9022   1.5297   43.763   18.205   43.763   18.205   0.0000   0.0000   5.9022   1.5297  ?   ?       ?      ? 
1 1 1   -1   11    1 o   54.913   0.8137  3003.13   84.163  2949.85  102.557  3113.00  147.285   54.219   0.9458   55.606   1.3243 -1.387341 1.627383 
1 1 1   -1   11    2 o   54.818   0.8244  3015.91   84.665  3006.86  103.003  3034.74  148.654   54.741   0.9408   54.894   1.3540 -0.1529465 1.648774 
1 1 1   -1   11    3 o   7.2576   0.5425   52.706   7.8461   46.781   10.864   59.165   11.343   6.8313   0.7952   7.6838   0.7381 -0.8524709 1.084971 
1 1 1   -1   11    4 o   34.424   0.7068  1190.45   48.605  1213.82   67.550  1165.35   69.991   34.778   0.9712   34.069   1.0272 0.7086868 1.413603 
1 1 1   -1   11    5 o   19.834   0.5707  393.302   22.545  345.183   31.077  446.761   32.756   18.555   0.8374   21.114   0.7757 -2.558184 1.141476 
1 1 1   -1   11    6 o   32.712   0.6972  1074.52   45.568  1098.13   63.527  1049.50   65.399   33.085   0.9600   32.339   1.0111 0.7463837 1.394305 
1 1 1   -1   11    7 o   17.159   0.4886  296.885   15.892  288.677   27.032  301.220   19.646   16.972   0.7963   17.346   0.5663 -0.3739300 0.9771560 
1 1 1   -1   11    8 o   16.616   0.4689  279.124   13.799  270.854   26.459  282.214   16.172   16.440   0.8047   16.793   0.4815 -0.3530636 0.9377968 
1 1 1   -1   11    9 o   33.092   0.5787  1096.65   33.781  1099.22   65.717  1095.72   39.382   33.102   0.9927   33.083   0.5952 0.1889420E-01 1.157428 
1 1 1   -1   11   10 o   67.331   0.9365  4580.71  109.623  4503.50  216.894  4607.21  127.045   66.867   1.6218   67.795   0.9370 -0.9276505 1.873038 
1 1 1   -1   11   11 o   45.988   0.7110  2148.09   56.886  2062.00  111.800  2178.17   66.080   45.332   1.2331   46.644   0.7083 -1.312885 1.422095 
1 1 1   -1   11   12 o   40.769   0.6505  1665.81   46.508  1662.69   91.219  1666.91   54.063   40.727   1.1199   40.811   0.6624 -0.8341980E-01 1.301094 
1 1 1   -1   11   13 o   54.261   0.7814  2926.00   74.377  3001.97  146.791  2899.76   86.272   54.704   1.3417   53.819   0.8015 0.8848190 1.562857 
1 1 1   -1   11   14 o   15.555   0.4593  225.568   12.984  282.139   25.222  205.170   15.145   16.789   0.7511   14.320   0.5288 2.468731 0.9185926 
1 1 1   -1   11   15 o   46.381   0.7015  2138.95   57.096  2186.52  112.526  2122.46   66.259   46.710   1.2045   46.052   0.7194 0.6574554 1.402994 
1 1 1   -1   11   16 o   71.893   1.3215  5208.13  179.159  5156.15  309.322  5234.37  219.777   71.560   2.1613   72.226   1.5215 -0.6654587 2.643084 
1 1 1   -1   11   17 o   19.174   0.5250  367.784   20.132   0.0000   0.0000  367.784   20.132  ?   ?    19.174   0.5250      ?      ? 
1 1 1   -1   11   18 o   86.723   1.1611  7535.36  201.383   0.0000   0.0000  7535.36  201.383  ?   ?    86.723   1.1611      ?      ? 
1 1 1   -1   11   19 o   51.954   0.7767  2701.86   80.706   0.0000   0.0000  2701.86   80.706  ?   ?    51.954   0.7767      ?      ? 
1 1 1   -1   11   20 o   64.079   0.9585  4133.21  116.085  4076.34  199.339  4162.40  142.797   63.710   1.5644   64.447   1.1079 -0.7376938 1.916976 
1 1 1   -1   11   21 o   28.615   0.6025  818.167   32.746  825.145   55.991  814.539   40.370   28.702   0.9754   28.528   0.7076 0.1738472 1.205006 
1 1 1   -1   11   22 o   13.774   0.5965  173.824   15.308  235.941   28.677  149.073   18.102   15.346   0.9343   12.203   0.7417 3.143865 1.192961 
1 1 1   -1   11   23 o   20.694   0.5398  412.871   19.492  461.538   39.563  397.270   22.400   21.463   0.9217   19.925   0.5621 1.538507 1.079542 
1 1 1   -1   11   24 o   32.038   0.6491  1034.66   39.563  1008.78   66.829  1048.62   49.089   31.717   1.0535   32.359   0.7585 -0.6419792 1.298174 
1 1 1   -1   11   25 o   6.1000   1.0320   42.620   12.562   21.053   22.391   52.528   15.176   4.9633   1.7778   7.2368   1.0485 -2.273514 2.063979 
1 1 1   -1   11   26 o   11.418   0.7004  123.284   15.400  159.941   26.543  104.685   18.907   12.621   1.0516   10.215   0.9254 2.405513 1.400772 
1 1 1   -1   11   27 o   49.663   0.7906  2450.94   74.710  2570.40  128.399  2389.79   91.862   50.530   1.2705   48.796   0.9413 1.734219 1.581222 
1 1 1   -1   11   28 f   29.097   0.6282  854.008   34.531  837.324   59.252  862.589   42.493   28.862   1.0265   29.332   0.7243 -0.4702702 1.256315 
1 1 1   -1   11   29 o   29.631   0.6462  902.074   35.970  822.212   61.167  944.290   44.472   28.579   1.0701   30.682   0.7247 -2.103283 1.292430 
1 1 1   -1   11   30 o   13.883   0.6048  190.243   14.752  200.897   29.233  186.603   17.087   14.124   1.0349   13.643   0.6262 0.4812775 1.209609 
1 1 1   -1   11   31 o   15.254   0.5203  232.356   15.832  254.034   23.326  213.839   21.559   15.910   0.7331   14.597   0.7385 1.313281 1.040525 
1 1 1   -1   11   32 o   8.3603   0.7180   70.733   11.954   66.211   17.346   74.824   16.497   8.1010   1.0706   8.6195   0.9570 -0.5184526 1.435951 
1 1 1   -1   11   33 o   23.984   0.6042  576.470   27.616  571.544   34.146  585.786   46.956   23.857   0.7156   24.110   0.9738 -0.2528229 1.208464 
1 1 1   -1   11   34 o   14.612   0.5357  214.597   15.654  213.317   22.151  215.873   22.124   14.568   0.7603   14.656   0.7548 -0.8754253E-01 1.071318 
1 1 1   -1   11   35 o   33.322   0.5487  1117.63   36.549  1153.05   51.564  1081.88   51.812   33.857   0.7615   32.788   0.7901 1.068993 1.097346 
1 1 1   -1   11   36 o   18.198   0.5118  333.040   18.625  331.192   26.203  334.927   26.480   18.147   0.7220   18.249   0.7255 -0.1015358 1.023532 
1 1 1   -1   11   37 o   23.903   0.5123  575.026   24.461  541.163   34.478  609.349   34.711   23.191   0.7434   24.616   0.7050 -1.425323 1.024533 
1 1 1   -1   11   38 o   18.379   0.6627  346.744   22.545  326.503   39.749  356.344   27.375   17.939   1.1079   18.818   0.7274 -0.8790054 1.325321 
1 1 1   -1   11   39 o   21.710   0.6315  466.038   25.777  506.385   45.735  447.254   31.205   22.348   1.0232   21.072   0.7404 1.276524 1.263023 
1 1 1   -1   11   40 o   13.204   0.7199  180.883   17.772  165.575   30.495  188.755   21.869   12.734   1.1974   13.675   0.7996 -0.9405947 1.439834 
1 1 1   -1   11   41 o   8.6074   0.9457   79.760   15.014   68.441   24.435   86.626   19.029   7.9861   1.5858   9.2287   1.0310 -1.242623 1.891459 
1 1 1   -1   11   42 o   13.937   0.7088  204.884   18.641  173.813   30.640  223.142   23.487   13.021   1.1765   14.854   0.7906 -1.832741 1.417503 
1 1 1   -1   11   43 o   7.0695   0.9004   52.662   12.439   55.801   17.442   49.414   17.746   7.3557   1.1856   6.7833   1.3554 0.5723243 1.800832 
1 1 1   -1   11   44 o   24.421   0.5250  604.866   25.633  623.507   36.323  586.371   36.180   24.801   0.7323   24.042   0.7524 0.7589684 1.049951 
1 1 1   -1   11   45 o   10.152   0.8834  106.677   16.756  104.355   20.285  111.662   29.726   10.061   1.0081   10.244   1.4510 -0.1826801 1.766813 
1 1 1   -1   11   46 o   10.770   0.8174  114.571   16.715  101.358   20.211  143.166   29.733   9.8933   1.0215   11.646   1.2765 -1.752854 1.634891 
1 1 1   -1   11   47 f   15.563   0.6745  255.728   19.810  266.766   24.633  235.516   33.332   16.146   0.7628   14.980   1.1126 1.166196 1.348965 
1 1 1   -1   11   48 o   8.8200   1.0574   82.197   18.653   82.197   18.653   0.0000   0.0000   8.8200   1.0574  ?   ?       ?      ? 
1 1 1   -1   11   49 o   7.4653   1.1772   60.277   17.577   60.277   17.577   0.0000   0.0000   7.4653   1.1772  ?   ?       ?      ? 
1 1 1   -1   11   50 o   3.8903   1.5218   14.022   17.183   14.022   17.183   0.0000   0.0000   3.8903   1.5218  ?   ?       ?      ? 
1 1 1   -1   11   51 o   2.4266   1.1624 -17.7272   16.121 -17.7272   16.121   0.0000   0.0000   2.4266   1.1624  ?   ?       ?      ? 
1 1 1   -1   12    1 o   11.385   0.4474  131.177   9.3149  133.294   11.162  126.322   16.905   11.541   0.4836   11.228   0.7528 0.3122778 0.8947286 
1 1 1   -1   12    2 o   50.125   0.7657  2506.30   71.968  2476.48   87.437  2568.92  126.722   49.699   0.8797   50.550   1.2534 -0.8509026 1.531310 
1 1 1   -1   12    3 o   54.066   0.9441  2940.20  102.069  2918.37  142.659  2963.09  146.098   53.863   1.3243   54.269   1.3461 -0.4058037 1.888269 
1 1 1   -1   12    4 o   44.134   0.8220  1958.02   72.488  1995.12  100.991  1918.59  104.106   44.571   1.1329   43.698   1.1912 0.8730774 1.643929 
1 1 1   -1   12    5 o   9.5891   0.5513   91.889   10.549   83.668   14.540  101.023   15.326   9.1372   0.7957   10.041   0.7632 -0.9038725 1.102522 
1 1 1   -1   12    6 o   20.892   0.5845  436.223   24.375  399.564   33.565  477.129   35.456   19.965   0.8406   21.819   0.8125 -1.853678 1.169068 
1 1 1   -1   12    7 o   66.492   0.9773  4472.65  122.459  4371.46  210.976  4524.06  150.386   65.853   1.6019   67.130   1.1201 -1.276169 1.954641 
1 1 1   -1   12    8 o   36.046   0.5823  1265.59   37.553  1382.39   72.909  1223.41   43.812   37.132   0.9817   34.959   0.6266 2.173512 1.164682 
1 1 1   -1   12    9 o   43.402   0.6708  1889.71   51.176  1883.31   99.962  1891.98   59.576   43.331   1.1535   43.473   0.6852 -0.1425858 1.341642 
1 1 1   -1   12   10 f   13.556   0.4604  180.057   11.122  192.458   21.627  175.598   12.969   13.865   0.7800   13.248   0.4895 0.6163654 0.9208089 
1 1 1   -1   12   11 o   33.863   0.5632  1106.52   34.172  1241.52   66.568  1058.22   39.819   35.207   0.9454   32.519   0.6122 2.687546 1.126314 
1 1 1   -1   12   12 o   42.279   0.6486  1756.73   48.550  1861.80   95.198  1719.80   56.441   43.103   1.1043   41.454   0.6808 1.649422 1.297274 
1 1 1   -1   12   13 f   19.779   0.4942  388.893   17.303  397.129   33.640  385.930   20.177   19.917   0.8445   19.641   0.5136 0.2758732 0.9884428 
1 1 1   -1   12   14 o   31.005   0.5549  937.118   30.630  1017.23   59.864  908.709   35.650   31.873   0.9391   30.137   0.5915 1.736309 1.109838 
1 1 1   -1   12   15 o   85.432   1.1224  7254.60  167.527  7472.59  332.895  7180.67  193.863   86.207   1.9308   84.657   1.1450 1.550377 2.244758 
1 1 1   -1   12   16 o   21.414   0.5271  458.725   22.575   0.0000   0.0000  458.725   22.575  ?   ?    21.414   0.5271      ?      ? 
1 1 1   -1   12   17 o   22.528   0.5373  507.737   24.209   0.0000   0.0000  507.737   24.209  ?   ?    22.528   0.5373      ?      ? 
1 1 1   -1   12   18 o   73.154   1.0050  5360.41  147.045   0.0000   0.0000  5360.41  147.045  ?   ?    73.154   1.0050      ?      ? 
1 1 1   -1   12   19 o   8.2817   0.6712   65.354   10.371   77.940   19.031   60.037   12.369   8.8194   1.0789   7.7441   0.7986 1.075336 1.342366 
1 1 1   -1   12   20 o   37.174   0.6691  1384.45   47.278  1382.82   80.529  1385.30   58.403   37.148   1.0839   37.200   0.7850 -0.5124664E-01 1.338289 
1 1 1   -1   12   21 o   28.932   0.6272  859.089   33.828  779.519   58.331  899.412   41.524   27.889   1.0458   29.976   0.6926 -2.086761 1.254343 
1 1 1   -1   12   22 o   52.965   0.7872  2820.19   72.602  2798.08  143.690  2827.77   84.131   52.789   1.3610   53.140   0.7916 -0.3507576 1.574442 
1 1 1   -1   12   23 o   25.198   0.5706  642.609   24.790  622.761   49.503  649.252   28.640   24.925   0.9930   25.470   0.5622 -0.5457134 1.141150 
1 1 1   -1   12   24 o   82.279   1.0989  6769.51  157.664  6901.00  313.292  6724.92  182.452   82.685   1.8945   81.873   1.1142 0.8119583 2.197877 
1 1 1   -1   12   25 o   34.574   0.6547  1175.79   43.562  1282.43   73.611  1118.31   54.041   35.745   1.0296   33.403   0.8089 2.342201 1.309398 
1 1 1   -1   12   26 o   30.143   0.6356  911.768   36.538  910.726   61.768  912.330   45.316   30.115   1.0255   30.171   0.7510 -0.5596733E-01 1.271122 
1 1 1   -1   12   27 o   17.034   0.7418  293.506   25.075  310.671   34.057  273.187   37.054   17.588   0.9682   16.480   1.1242 1.107508 1.483665 
1 1 1   -1   12   28 o   39.388   0.7036  1562.56   52.432  1552.01   89.996  1567.97   64.512   39.252   1.1464   39.524   0.8161 -0.2723427 1.407204 
1 1 1   -1   12   29 o   14.442   0.6405  208.444   17.632  213.585   30.022  205.737   21.785   14.566   1.0306   14.317   0.7608 0.2484436 1.280950 
1 1 1   -1   12   30 o   27.108   0.5918  750.073   27.936  714.143   54.683  762.762   32.496   26.630   1.0267   27.586   0.5890 -0.9561806 1.183659 
1 1 1   -1   12   31 o   6.6438   0.8043   45.290   10.344   44.959   15.711   45.543   13.743   6.5640   1.2422   6.7235   1.0220 -0.1595178 1.608581 
1 1 1   -1   12   32 o   17.507   0.5057  308.803   17.643  281.346   25.135  335.466   24.769   16.734   0.7510   18.280   0.6775 -1.546747 1.011455 
1 1 1   -1   12   33 o   10.086   0.6341  102.106   12.759  112.632   18.509   92.574   17.613   10.581   0.8746   9.5899   0.9183 0.9912796 1.268138 
1 1 1   -1   12   34 o   12.947   0.5640  168.548   14.579  183.262   20.958  154.753   20.293   13.497   0.7764   12.398   0.8184 1.098263 1.128064 
1 1 1   -1   12   35 o   3.2672   0.9480   1.1107   10.337   10.919   15.228  -7.2702   14.076   3.8267   1.4491   2.7077   1.2225 1.119075 1.895920 
1 1 1   -1   12   36 o   4.2688   1.0393   16.432   10.896   22.517   15.976   11.138   14.900   4.7223   1.5028   3.8153   1.4360 0.9069676 2.078594 
1 1 1   -1   12   37 o   19.515   0.6494  388.317   23.514  374.183   41.551  394.976   28.520   19.214   1.0813   19.815   0.7197 -0.6003742 1.298863 
1 1 1   -1   12   38 o   27.446   0.6527  761.888   33.550  760.136   58.780  762.735   40.860   27.371   1.0738   27.522   0.7423 -0.1504364 1.305367 
1 1 1   -1   12   39 f   9.7813   0.8723   99.302   15.752   93.123   27.833  102.213   19.107   9.5137   1.4628   10.049   0.9507 -0.5353041 1.744602 
1 1 1   -1   12   40 o   16.391   0.6707  279.433   20.629  250.977   34.958  294.636   25.552   15.692   1.1139   17.091   0.7475 -1.399152 1.341495 
1 1 1   -1   12   41 o   31.116   0.6521  971.524   38.760  1018.38   65.994  946.850   47.890   31.620   1.0435   30.612   0.7822 1.008369 1.304152 
1 1 1   -1   12   42 o   17.453   0.6645  317.152   21.813  286.947   36.854  333.439   27.062   16.743   1.1006   18.162   0.7450 -1.419271 1.329009 
1 1 1   -1   12   43 o   24.992   0.5285  633.447   26.357  582.692   37.093  685.211   37.460   23.968   0.7738   26.016   0.7199 -2.047770 1.056912 
1 1 1   -1   12   44 o   7.3208   0.8962   56.553   12.850   59.890   18.622   53.520   17.755   7.5857   1.2275   7.0559   1.3062 0.5297141 1.792457 
1 1 1   -1   12   45 o   12.995   0.7469  169.754   18.321  159.949   22.209  190.636   32.412   12.491   0.8890   13.500   1.2004 -1.009637 1.493773 
1 1 1   -1   12   46 o   10.483   0.9354  113.385   19.611  113.385   19.611   0.0000   0.0000   10.483   0.9354  ?   ?       ?      ? 
1 1 1   -1   12   47 o   14.565   0.7821  217.718   22.783  217.718   22.783   0.0000   0.0000   14.565   0.7821  ?   ?       ?      ? 
1 1 1   -1   12   48 o   5.2374   1.5081   31.874   16.654   31.874   16.654   0.0000   0.0000   5.2374   1.5081  ?   ?       ?      ? 
1 1 1   -1   12   49 o   4.7515   1.4892   26.125   15.742   26.125   15.742   0.0000   0.0000   4.7515   1.4892  ?   ?       ?      ? 
1 1 1   -1   12   50 o   11.378   0.7391  135.403   16.450  118.558   20.786  163.634   26.908   10.508   0.9890   12.248   1.0985 -1.739246 1.478142 
1 1 1   -1   12   51 o   3.3895   0.9829   7.3243   11.018  -0.5332   15.592   15.162   15.572   2.9622   1.3157   3.8168   1.4605 -0.8545539 1.965755 
1 1 1   -1   13    1 o   17.283   0.4786  314.654   13.813  328.746   15.884  270.930   27.979   18.126   0.4382   16.441   0.8509 1.685093 0.9571066 
1 1 1   -1   13    2 o   52.697   0.8084  2798.18   79.514  2815.65   96.631  2761.53  139.930   52.992   0.9117   52.401   1.3352 0.5910416 1.616774 
1 1 1   -1   13    3 o   8.5180   0.5648   74.368   9.4008   87.004   12.821   59.672   13.826   9.3208   0.6877   7.7152   0.8960 1.605589 1.129516 
1 1 1   -1   13    4 o   68.921   1.1482  4785.21  158.260  4707.99  221.936  4865.09  225.738   68.356   1.6234   69.487   1.6243 -1.130859 2.296473 
1 1 1   -1   13    5 o   48.224   0.8771  2336.10   84.535  2372.73  117.994  2297.46  121.171   48.617   1.2135   47.831   1.2667 0.7855759 1.754152 
1 1 1   -1   13    6 o   29.549   0.6638  875.575   39.177  887.822   54.220  862.198   56.670   29.767   0.9107   29.331   0.9661 0.4363232 1.327680 
1 1 1   -1   13    7 f   26.871   0.6393  722.080   34.298  663.888   47.535  785.271   49.535   25.743   0.9233   27.999   0.8846 -2.256704 1.278642 
1 1 1   -1   13    8 o   29.869   0.5709  884.627   32.530  921.905   55.549  865.172   40.130   30.338   0.9155   29.401   0.6825 0.9377766 1.141885 
1 1 1   -1   13    9 o   31.988   0.5796  1046.81   32.425  978.235   62.772  1071.76   37.868   31.248   1.0044   32.728   0.5785 -1.479481 1.159107 
1 1 1   -1   13   10 o   45.193   0.6987  2067.91   55.189  2000.45  107.920  2091.80   64.222   44.670   1.2080   45.717   0.7024 -1.046509 1.397331 
1 1 1   -1   13   11 o   42.331   0.6628  1790.15   49.361  1803.50   96.544  1785.43   57.435   42.423   1.1379   42.238   0.6799 0.1844711 1.325527 
1 1 1   -1   13   12 o   41.114   0.6511  1684.79   47.131  1708.69   92.234  1676.35   54.830   41.298   1.1167   40.929   0.6698 0.3681870 1.302177 
1 1 1   -1   13   13 o   92.928   1.2249  8685.70  197.747  8649.09  392.962  8698.12  228.833   92.696   2.1196   93.161   1.2282 -0.4649963 2.449740 
1 1 1   -1   13   14 o   59.805   0.8336  3538.50   87.581  3679.28  173.000  3489.99  101.556   60.567   1.4282   59.044   0.8600 1.522560 1.667123 
1 1 1   -1   13   15 f   35.586   0.5941  1242.24   37.482  1322.49   73.418  1213.95   43.591   36.340   1.0101   34.832   0.6257 1.507919 1.188244 
1 1 1   -1   13   16 o   31.540   0.5892  995.316   37.168   0.0000   0.0000  995.316   37.168  ?   ?    31.540   0.5892      ?      ? 
1 1 1   -1   13   17 o   59.377   0.8524  3529.89  101.226   0.0000   0.0000  3529.89  101.226  ?   ?    59.377   0.8524      ?      ? 
1 1 1   -1   13   18 o   8.4674   0.6331   71.748   10.721   0.0000   0.0000   71.748   10.721  ?   ?    8.4674   0.6331      ?      ? 
1 1 1   -1   13   19 o   41.243   0.6972  1680.16   54.988  1783.60   93.764  1625.94   67.887   42.187   1.1113   40.298   0.8423 1.889385 1.394426 
1 1 1   -1   13   20 o   38.257   0.6783  1462.51   49.357  1478.82   84.192  1453.96   60.924   38.408   1.0960   38.106   0.7994 0.3024750 1.356571 
1 1 1   -1   13   21 o   15.639   0.5834  235.951   17.012  269.619   31.017  221.465   20.345   16.404   0.9454   14.874   0.6839 1.529942 1.166828 
1 1 1   -1   13   22 o   58.556   0.8139  3338.08   84.213  3658.05  166.859  3228.72   97.548   60.341   1.3826   56.771   0.8591 3.570286 1.627826 
1 1 1   -1   13   23 o   38.796   0.6440  1491.88   43.830  1542.84   86.659  1474.36   50.807   39.217   1.1049   38.376   0.6620 0.8414459 1.287991 
1 1 1   -1   13   24 o   37.078   0.6194  1333.08   40.774  1476.56   80.380  1283.36   47.313   38.357   1.0478   35.799   0.6608 2.558628 1.238774 
1 1 1   -1   13   25 o   52.285   0.8284  2734.56   82.530  2794.48  140.550  2703.02  101.958   52.678   1.3340   51.892   0.9824 0.7862434 1.656745 
1 1 1   -1   13   26 o   6.1985   1.0358   44.028   12.493   24.248   22.704   52.617   14.962   5.1604   1.7953   7.2366   1.0337 -2.076124 2.071636 
1 1 1   -1   13   27 o   10.710   0.7173  114.458   14.462  117.933   25.299  112.771   17.625   10.820   1.1691   10.600   0.8314 0.2204685 1.434538 
1 1 1   -1   13   28 o   8.6534   0.7804   69.827   12.737   92.794   23.181   59.895   15.244   9.5905   1.2086   7.7163   0.9878 1.874140 1.560877 
1 1 1   -1   13   29 o   5.0722   0.8689   31.302   10.977 -13.2191   20.902   48.259   12.900   3.2178   1.4674   6.9266   0.9312 -3.708832 1.737871 
1 1 1   -1   13   30 o   25.136   0.6107  638.866   29.046  622.760   49.598  647.273   35.833   24.872   0.9971   25.399   0.7054 -0.5269871 1.221362 
1 1 1   -1   13   31 o   6.0222   0.8893   39.708   10.379   26.550   16.077   49.111   13.591   5.0632   1.4887   6.9812   0.9734 -1.917967 1.778641 
1 1 1   -1   13   32 o   18.048   0.5073  327.688   18.275  309.625   26.147  344.939   25.553   17.558   0.7446   18.538   0.6892 -0.9800091 1.014598 
1 1 1   -1   13   33 f   10.588   0.6129  113.017   12.966  108.622   18.514  117.248   18.163   10.384   0.8915   10.793   0.8415 -0.4087515 1.225886 
1 1 1   -1   13   34 f   16.317   0.5207  268.259   16.960  254.333   24.306  281.474   23.677   15.900   0.7643   16.734   0.7074 -0.8340340 1.041464 
1 1 1   -1   13   35 o   4.9649   1.0304   25.793   10.961   22.153   16.162   28.894   14.916   4.7008   1.5132   5.2291   1.3989 -0.5283585 2.060724 
1 1 1   -1   13   36 f   19.277   0.5147  375.779   19.720  332.108   28.134  417.960   27.650   18.162   0.7745   20.391   0.6780 -2.228828 1.029341 
1 1 1   -1   13   37 o   7.5458   1.0816   68.565   14.198   40.560   26.927   79.350   16.710   6.2305   1.9469   8.8610   0.9429 -2.630502 2.163185 
1 1 1   -1   13   38 o   22.716   0.6577  529.483   27.438  502.414   49.160  541.731   33.067   22.235   1.1055   23.197   0.7127 -0.9619427 1.315316 
1 1 1   -1   13   39 o   11.612   0.8564  136.283   19.889   0.0000   0.0000  136.283   19.889  ?   ?    11.612   0.8564      ?      ? 
1 1 1   -1   13   40 f   23.395   0.6436  570.565   28.154  506.825   47.883  604.245   34.806   22.308   1.0732   24.482   0.7108 -2.174658 1.287291 
1 1 1   -1   13   41 o   10.592   0.8014  114.013   16.112  117.273   27.662  112.339   19.822   10.669   1.2964   10.515   0.9425 0.1536036 1.602845 
1 1 1   -1   13   42 o   17.025   0.6861  295.556   21.858  295.091   26.598  296.525   38.364   17.065   0.7793   16.984   1.1294 0.8084869E-01 1.372182 
1 1 1   -1   13   43 o   12.396   0.8638  156.565   21.416  156.565   21.416   0.0000   0.0000   12.396   0.8638  ?   ?       ?      ? 
1 1 1   -1   13   44 o   13.870   0.8240  196.268   22.857  196.268   22.857   0.0000   0.0000   13.870   0.8240  ?   ?       ?      ? 
1 1 1   -1   13   45 o   10.945   0.9175  123.161   20.083  123.161   20.083   0.0000   0.0000   10.945   0.9175  ?   ?       ?      ? 
1 1 1   -1   13   46 o   16.012   0.7635  262.190   24.448  262.190   24.448   0.0000   0.0000   16.012   0.7635  ?   ?       ?      ? 
1 1 1   -1   13   47 o   4.6173   1.5021   23.534   15.900   23.534   15.900   0.0000   0.0000   4.6173   1.5021  ?   ?       ?      ? 
1 1 1   -1   13   48 o   18.471   0.6392  357.661   22.568  358.692   28.144  355.805   37.774   18.635   0.7551   18.308   1.0316 0.3264656 1.278469 
1 1 1   -1   13   49 o   2.8663   0.9170 -12.7699   11.644 -26.7735   15.137   7.5313   18.225   2.1267   1.0431   3.6060   1.5085 -1.479254 1.834011 
1 1 1   -1   13   50 o   8.0504   0.8587   74.328   13.071   88.912   18.021   58.135   18.988   9.0828   0.9920   7.0180   1.4019 2.064808 1.717401 
1 1 1   -1   14    1 o   63.135   0.8732  3995.43   95.358  3991.60  110.029  4006.98  191.136   63.127   0.8715   63.143   1.5135 -0.1631165E-01 1.746487 
1 1 1   -1   14    2 o   36.445   0.6317  1332.34   42.726  1335.44   51.604  1325.58   76.187   36.524   0.7064   36.366   1.0475 0.1582832 1.263461 
1 1 1   -1   14    3 o   25.543   0.6162  655.364   31.358  679.537   43.011  627.935   45.815   26.050   0.8256   25.037   0.9149 1.012606 1.232349 
1 1 1   -1   14    4 o   58.499   1.0035  3434.73  117.391  3388.94  164.072  3482.75  168.029   58.101   1.4120   58.897   1.4265 -0.7962418 2.007090 
1 1 1   -1   14    5 o   52.755   0.9287  2790.48   97.961  2715.51  136.701  2869.62  140.450   52.027   1.3138   53.483   1.3130 -1.455978 1.857429 
1 1 1   -1   14    6 f   20.828   0.5909  434.222   24.573  431.949   33.751  436.786   35.845   20.771   0.8125   20.886   0.8581 -0.1145439 1.181719 
1 1 1   -1   14    7 o   14.695   0.5683  216.160   16.657  215.771   22.712  216.612   24.502   14.681   0.7735   14.709   0.8329 -0.2737045E-01 1.136673 
1 1 1   -1   14    8 o   54.376   0.8209  2943.65   84.724  3026.16  145.721  2901.51  104.134   54.929   1.3265   53.823   0.9674 1.105824 1.641734 
1 1 1   -1   14    9 o   61.795   0.8615  3823.33   93.212  3836.88  183.489  3818.62  108.215   61.834   1.4837   61.757   0.8761 0.7662201E-01 1.723099 
1 1 1   -1   14   10 f   20.957   0.5172  458.825   18.799  400.489   36.174  480.411   22.004   20.000   0.9043   21.914   0.5021 -1.914188 1.034357 
1 1 1   -1   14   11 o   21.566   0.4886  455.206   18.872  488.351   36.431  443.049   22.063   22.088   0.8247   21.045   0.5242 1.043171 0.9771906 
1 1 1   -1   14   12 o   25.309   0.5044  615.429   22.929  699.268   44.622  585.350   26.727   26.430   0.8442   24.189   0.5525 2.241228 1.008875 
1 1 1   -1   14   13 o   57.800   0.8264  3351.75   83.454  3338.21  164.509  3356.44   96.840   57.694   1.4257   57.906   0.8362 -0.2120743 1.652826 
1 1 1   -1   14   14 o   81.411   1.0961  6673.93  155.076  6602.27  307.570  6698.36  179.572   81.048   1.8975   81.774   1.0980 -0.7257080 2.192238 
1 1 1   -1   14   15 o   58.699   0.8325  3439.37   85.533  3481.51  168.822  3424.82   99.209   58.909   1.4329   58.489   0.8481 0.4204102 1.665073 
1 1 1   -1   14   16 o   18.696   0.5203  349.711   19.455   0.0000   0.0000  349.711   19.455  ?   ?    18.696   0.5203      ?      ? 
1 1 1   -1   14   17 o   26.825   0.5624  720.002   30.175   0.0000   0.0000  720.002   30.175  ?   ?    26.825   0.5624      ?      ? 
1 1 1   -1   14   18 o   21.996   0.5407  484.084   23.786   0.0000   0.0000  484.084   23.786  ?   ?    21.996   0.5407      ?      ? 
1 1 1   -1   14   19 o   24.942   0.5744  619.571   27.291  634.011   46.545  612.006   33.690   25.157   0.9251   24.727   0.6812 0.4303608 1.148858 
1 1 1   -1   14   20 o   25.301   0.5882  650.917   28.112  610.591   47.692  672.388   34.800   24.685   0.9660   25.918   0.6714 -1.232809 1.176406 
1 1 1   -1   14   21 o   31.688   0.6228  994.496   37.566  1043.35   64.530  969.451   46.201   32.261   1.0001   31.115   0.7424 1.146456 1.245561 
1 1 1   -1   14   22 o   21.181   0.5276  420.678   19.653  510.059   40.089  392.402   22.548   22.561   0.8884   19.801   0.5694 2.760626 1.055226 
1 1 1   -1   14   23 o   33.409   0.6076  1116.53   35.586  1123.48   69.957  1114.10   41.333   33.460   1.0454   33.358   0.6195 0.1020584 1.215192 
1 1 1   -1   14   24 o   48.787   0.7236  2319.86   62.440  2540.74  123.491  2244.00   72.373   50.257   1.2286   47.317   0.7648 2.940685 1.447161 
1 1 1   -1   14   25 o   56.531   0.8783  3207.95   94.429  3247.38  161.061  3187.30  116.565   56.737   1.4194   56.325   1.0348 0.4120789 1.756512 
1 1 1   -1   14   26 o   36.224   0.6773  1310.12   46.916  1346.66   79.414  1290.52   58.149   36.585   1.0853   35.863   0.8107 0.7225418 1.354686 
1 1 1   -1   14   27 o   22.907   0.6063  529.194   26.528  519.607   44.499  534.480   33.042   22.730   0.9788   23.084   0.7157 -0.3534184 1.212580 
1 1 1   -1   14   28 f   36.988   0.6753  1364.33   47.536  1415.77   81.461  1337.77   58.536   37.479   1.0868   36.497   0.8019 0.9818726 1.350595 
1 1 1   -1   14   29 o   17.917   0.5927  317.351   20.177  338.848   34.920  306.577   24.722   18.353   0.9513   17.481   0.7071 0.8726463 1.185355 
1 1 1   -1   14   30 o   20.883   0.5976  438.783   23.624  437.618   40.550  439.382   29.067   20.843   0.9727   20.923   0.6946 -0.7914543E-01 1.195280 
1 1 1   -1   14   31 o   39.381   0.5812  1559.60   45.768  1583.81   64.717  1535.39   64.735   39.688   0.8153   39.073   0.8284 0.6148300 1.162305 
1 1 1   -1   14   32 o   20.173   0.4961  408.231   20.006  422.511   28.851  395.005   27.766   20.513   0.7033   19.834   0.6999 0.6785431 0.9922147 
1 1 1   -1   14   33 o   19.915   0.5043  398.589   20.086  406.659   28.572  390.704   28.243   20.115   0.7102   19.715   0.7163 0.3993740 1.008689 
1 1 1   -1   14   34 o   13.037   0.5610  171.364   14.604  165.274   21.006  177.063   20.319   12.810   0.8199   13.265   0.7659 -0.4550495 1.121990 
1 1 1   -1   14   35 o   24.953   0.5135  626.313   25.623  634.372   36.241  618.258   36.233   25.114   0.7215   24.791   0.7308 0.3228493 1.026948 
1 1 1   -1   14   36 o   40.023   0.7301  1604.97   55.015  1671.39   96.409  1572.89   66.993   40.551   1.1887   39.495   0.8481 1.056023 1.460287 
1 1 1   -1   14   37 o   15.107   0.6617  223.481   18.785  252.159   33.619  210.462   22.651   15.764   1.0663   14.450   0.7838 1.314240 1.323341 
1 1 1   -1   14   38 o   9.8292   1.0173  115.770   16.024   71.834   29.584  134.012   19.063   8.1356   1.8588   11.523   0.8272 -3.387090 2.034587 
1 1 1   -1   14   39 o   16.651   0.7987  288.456   26.032  336.019   35.611  233.870   38.149   18.196   0.9786   15.106   1.2627 3.089279 1.597492 
1 1 1   -1   14   40 o   3.1352   1.4519 -16.6946   21.585 -16.6946   21.585   0.0000   0.0000   3.1352   1.4519  ?   ?       ?      ? 
1 1 1   -1   14   41 o   28.573   1.0481  833.945   59.895  833.945   59.895   0.0000   0.0000   28.573   1.0481  ?   ?       ?      ? 
1 1 1   -1   14   42 o   11.474   0.9230  134.335   21.182  134.335   21.182   0.0000   0.0000   11.474   0.9230  ?   ?       ?      ? 
1 1 1   -1   14   43 o   8.9747   1.0780   83.067   19.348   83.067   19.348   0.0000   0.0000   8.9747   1.0780  ?   ?       ?      ? 
1 1 1   -1   14   44 o   7.3723   0.8789   57.955   12.572   66.425   17.900   49.711   17.661   7.9924   1.1198   6.7523   1.3549 1.240170 1.757776 
1 1 1   -1   14   45 o   12.868   0.7685  168.203   18.332  161.136   21.937  184.562   33.376   12.523   0.8759   13.213   1.2630 -0.6898460 1.536992 
1 1 1   -1   14   46 o   6.6648   1.2353   48.160   15.127   43.723   17.555   60.951   29.808   6.2369   1.4370   7.0926   2.0096 -0.8557701 2.470520 
1 1 1   -1   14   47 o   6.2085   1.2603   44.220   14.639   42.249   16.606   51.092   31.005   6.0822   1.3948   6.3349   2.0994 -0.2526221 2.520555 
1 1 1   -1   14   48 o   11.953   0.7286  154.014   16.646  159.627   20.983  144.484   27.341   12.367   0.8483   11.539   1.1847 0.8283043 1.457117 
1 1 1   -1   14   49 o   11.204   0.7307  130.722   16.005  114.187   20.196  158.640   26.243   10.328   0.9777   12.081   1.0862 -1.752690 1.461408 
1 1 1   -1   14   50 o   5.2043   1.0383   32.435   11.514   23.246   15.441   43.943   17.281   4.4065   1.4820   6.0020   1.4547 -1.595582 2.076674 
1 1 1   -1   15    1 o   46.632   0.6924  2164.59   55.862  2151.27   64.378  2205.19  112.386   46.362   0.6943   46.901   1.1981 -0.5384712 1.384751 
1 1 1   -1   15    2 o   41.119   0.6872  1705.47   52.397  1725.87   63.399  1661.50   93.068   41.523   0.7634   40.715   1.1429 0.8071861 1.374432 
1 1 1   -1   15    3 o   16.031   0.5599  260.201   17.738  284.452   24.081  231.438   26.226   16.858   0.7142   15.203   0.8625 1.654946 1.119832 
1 1 1   -1   15    4 o   58.062   0.9983  3381.51  115.894  3338.80  161.794  3426.52  166.088   57.687   1.4024   58.437   1.4211 -0.7502403 1.996520 
1 1 1   -1   15    5 o   13.978   0.5727  198.236   15.794  220.981   21.533  171.751   23.236   14.859   0.7246   13.097   0.8871 1.762111 1.145371 
1 1 1   -1   15    6 o   42.170   0.8061  1783.94   67.896  1829.48   94.400  1735.14   97.724   42.731   1.1046   41.610   1.1743 1.121563 1.612162 
1 1 1   -1   15    7 o   47.562   0.8686  2265.86   82.596  2196.25  115.183  2339.54  118.504   46.811   1.2303   48.314   1.2264 -1.503338 1.737156 
1 1 1   -1   15    8 o   79.849   1.3117  6409.33  209.434  6494.64  294.458  6321.98  297.943   80.392   1.8314   79.306   1.8785 1.085945 2.623467 
1 1 1   -1   15    9 o   86.938   1.1498  7582.22  174.173  7598.29  345.184  7576.73  201.738   86.917   1.9857   86.958   1.1600 -0.4184723E-01 2.299697 
1 1 1   -1   15   10 o   51.801   0.7588  2688.45   68.954  2686.54  135.195  2689.12   80.165   51.767   1.3058   51.834   0.7733 -0.6697083E-01 1.517591 
1 1 1   -1   15   11 o   4.8253   0.7298   24.788   5.6915   21.642   12.727   25.575   6.3633   4.5948   1.3170   5.0557   0.6293 -0.4609208 1.459630 
1 1 1   -1   15   12 o   7.0442   0.6881   58.030   7.2212   38.747   15.078   63.769   8.2260   6.1043   1.2761   7.9841   0.5151 -1.879811 1.376137 
1 1 1   -1   15   13 o   43.772   0.6686  1890.30   51.746  1979.12  101.368  1858.99   60.177   44.443   1.1404   43.100   0.6981 1.343327 1.337123 
1 1 1   -1   15   14 o   25.649   0.5486  676.319   24.475  622.344   47.582  695.737   28.539   24.928   0.9544   26.370   0.5411 -1.442474 1.097126 
1 1 1   -1   15   15 o   32.600   0.6011  1063.44   39.191   0.0000   0.0000  1063.44   39.191  ?   ?    32.600   0.6011      ?      ? 
1 1 1   -1   15   16 o   54.011   0.8014  2920.43   86.571   0.0000   0.0000  2920.43   86.571  ?   ?    54.011   0.8014      ?      ? 
1 1 1   -1   15   17 o   28.559   0.5738  816.097   32.774   0.0000   0.0000  816.097   32.774  ?   ?    28.559   0.5738      ?      ? 
1 1 1   -1   15   18 o   61.174   0.9151  3729.30  106.491  3840.85  182.391  3671.60  131.170   61.831   1.4749   60.518   1.0837 1.313145 1.830258 
1 1 1   -1   15   19 o   48.063   0.7815  2332.46   71.066  2265.99  121.314  2367.19   87.687   47.516   1.2766   48.610   0.9019 -1.093655 1.563044 
1 1 1   -1   15   20 o   19.614   0.5680  373.414   20.968  420.195   37.420  352.001   25.316   20.477   0.9137   18.751   0.6751 1.726301 1.136014 
1 1 1   -1   15   21 o   46.977   0.6983  2135.79   58.196  2378.93  115.000  2052.09   67.473   48.686   1.1810   45.267   0.7453 3.418686 1.396526 
1 1 1   -1   15   22 o   5.0928   1.0001   25.066   8.5425   27.574   21.236   24.582   9.3307   5.3233   1.7362   4.8623   0.9931 0.4609613 2.000155 
1 1 1   -1   15   23 f   51.356   0.7747  2663.51   69.333  2621.91  136.729  2677.91   80.442   51.026   1.3398   51.687   0.7782 -0.6617393 1.549395 
1 1 1   -1   15   24 o   59.281   0.8424  3495.16   87.612  3621.19  173.170  3451.81  101.571   59.905   1.4454   58.657   0.8658 1.248447 1.684846 
1 1 1   -1   15   25 o   25.302   0.5521  626.333   24.702  676.288   48.727  609.053   28.658   25.947   0.9390   24.658   0.5811 1.289366 1.104244 
1 1 1   -1   15   26 o   13.349   0.6486  174.717   16.486  193.148   28.611  165.556   20.171   13.854   1.0326   12.844   0.7852 1.010845 1.297213 
1 1 1   -1   15   27 o   20.631   0.6071  436.776   23.712  398.384   39.706  458.058   29.563   19.894   0.9979   21.369   0.6917 -1.474293 1.214225 
1 1 1   -1   15   28 o   22.584   0.7144  515.442   32.094  536.404   43.752  491.023   47.221   23.092   0.9473   22.076   1.0695 1.016190 1.428726 
1 1 1   -1   15   29 f   4.4308   1.0625   18.334   10.446   17.365   20.000   18.697   12.249   4.5726   1.6742   4.2891   1.3086 0.2835202 2.124982 
1 1 1   -1   15   30 o   8.4438   0.8292   73.484   13.568   78.519   17.538   65.978   21.412   8.8245   0.9937   8.0630   1.3278 0.7614565 1.658470 
1 1 1   -1   15   31 o   32.278   0.6440  1039.94   39.549  1077.05   67.776  1020.78   48.700   32.680   1.0370   31.876   0.7639 0.8037243 1.287956 
1 1 1   -1   15   32 o   35.655   0.5577  1279.73   39.754  1241.14   56.375  1317.90   56.067   35.116   0.8027   36.194   0.7745 -1.077751 1.115446 
1 1 1   -1   15   33 o   9.8054   0.6484   97.689   12.622   87.607   18.293  106.850   17.439   9.3127   0.9822   10.298   0.8467 -0.9853487 1.296752 
1 1 1   -1   15   34 f   17.348   0.5151  302.780   17.863  300.813   25.600  304.645   24.936   17.292   0.7402   17.405   0.7163 -0.1131153 1.030105 
1 1 1   -1   15   35 o   5.3211   1.0918   30.374   12.657   37.745   16.432   19.625   19.845   5.9608   1.4019   4.6814   1.6741 1.279343 2.183507 
1 1 1   -1   15   36 o   17.899   1.0727  324.901   38.401  324.901   38.401   0.0000   0.0000   17.899   1.0727  ?   ?       ?      ? 
1 1 1   -1   15   37 o   10.180   1.4385  106.474   29.288  106.474   29.288   0.0000   0.0000   10.180   1.4385  ?   ?       ?      ? 
1 1 1   -1   15   38 o   5.5439   1.9186   30.083   25.912   30.083   25.912   0.0000   0.0000   5.5439   1.9186  ?   ?       ?      ? 
1 1 1   -1   15   39 o   5.9997   1.8168   38.434   23.676   38.434   23.676   0.0000   0.0000   5.9997   1.8168  ?   ?       ?      ? 
1 1 1   -1   15   40 f   27.083   1.0365  747.906   56.141  747.906   56.141   0.0000   0.0000   27.083   1.0365  ?   ?       ?      ? 
1 1 1   -1   15   41 o   12.291   0.6248  154.074   15.313  141.811   21.788  166.043   21.526   11.797   0.9235   12.785   0.8419 -0.9883413 1.249621 
1 1 1   -1   15   42 o   24.537   0.5313  610.607   26.067  593.744   36.654  627.864   37.080   24.191   0.7576   24.882   0.7451 -0.6912136 1.062604 
1 1 1   -1   15   43 o   9.6087   0.7288   94.940   13.958   84.648   19.184  106.516   20.346   9.0488   1.0601   10.169   1.0004 -1.119977 1.457607 
1 1 1   -1   15   44 o   4.0695   1.0648   13.651   12.087   22.761   16.664   3.5357   17.559   4.6464   1.5391   3.4925   1.4720 1.153867 2.129659 
1 1 1   -1   15   45 o   7.1171   0.9383   54.860   12.949   41.720   17.773   69.727   18.905   6.0950   1.4741   8.1393   1.1613 -2.044338 1.876606 
1 1 1   -1   15   46 o   6.9276   1.2022   60.932   15.213   66.261   17.186   41.629   32.706   7.9220   1.0847   5.9332   2.1458 1.988777 2.404330 
1 1 1   -1   15   47 o   4.7438   1.2671   21.104   14.249   17.948   16.148   32.207   30.286   4.1624   1.5074   5.3253   2.0371 -1.162869 2.534168 
1 1 1   -1   15   48 o   3.5895   1.0332   3.5719   11.868  -6.8585   14.852   21.999   19.740   2.6890   1.2303   4.4900   1.6601 -1.800983 2.066333 
1 1 1   -1   15   49 o   7.0019   1.0276   54.797   13.603   42.325   16.981   77.136   22.726   5.9397   1.4436   8.0642   1.4630 -2.124486 2.055288 
1 1 1   -1   15   50 o   5.4566   1.0342   40.624   13.169   55.701   16.495   14.117   21.871   6.9275   1.2359   3.9856   1.6587 2.941883 2.068461 
1 1 1   -1   16    1 o   71.245   1.0229  5089.49  137.519  5085.06  168.546  5098.32  237.847   71.235   1.1830   71.254   1.6690 -0.1929474E-01 2.045756 
1 1 1   -1   16    2 o   77.518   1.2669  6037.58  196.385  6033.65  275.488  6041.63  280.030   77.495   1.7775   77.540   1.8057 -0.4547882E-01 2.533754 
1 1 1   -1   16    3 o   20.497   0.5840  423.168   23.756  446.585   32.226  395.298   35.156   21.124   0.7628   19.871   0.8846 1.252855 1.168082 
1 1 1   -1   16    4 o   28.012   0.6397  783.803   35.784  754.340   48.965  817.577   52.425   27.449   0.8919   28.576   0.9173 -1.126442 1.279426 
1 1 1   -1   16    5 o   33.415   0.7050  1120.23   46.992  1151.09   64.708  1085.78   68.355   33.905   0.9542   32.925   1.0380 0.9798813 1.410005 
1 1 1   -1   16    6 o   4.9760   0.8632   25.923   8.6056   31.028   12.049   20.608   12.295   5.4637   1.1395   4.4882   1.2968 0.9754753 1.726328 
1 1 1   -1   16    7 o   10.406   0.6547  111.721   13.168  139.269   18.197   81.436   19.080   11.796   0.7713   9.0168   1.0580 2.779314 1.309351 
1 1 1   -1   16    8 o   16.094   0.5879  259.257   18.849  259.198   25.549  259.327   27.922   16.092   0.7938   16.095   0.8674 -0.2593994E-02 1.175820 
1 1 1   -1   16    9 o   90.918   1.4724  8317.92  267.686  8444.97  376.853  8188.54  380.301   91.626   2.0565   90.211   2.1078 1.415276 2.944847 
1 1 1   -1   16   10 o   54.805   0.7931  3017.43   76.074  2991.32  149.372  3026.57   88.396   54.620   1.3674   54.989   0.8038 -0.3685837 1.586103 
1 1 1   -1   16   11 o   41.363   0.6443  1689.91   47.235  1763.18   92.119  1663.77   55.019   41.951   1.0979   40.775   0.6747 1.176250 1.288649 
1 1 1   -1   16   12 o   31.784   0.5752  1015.41   32.241  1002.74   62.527  1020.00   37.630   31.640   0.9881   31.928   0.5893 -0.2877827 1.150461 
1 1 1   -1   16   13 o   50.929   0.7513  2586.84   67.232  2624.13  131.984  2573.77   78.128   51.152   1.2901   50.706   0.7704 0.4459496 1.502631 
1 1 1   -1   16   14 o   30.888   0.5788  967.099   31.315  930.412   60.946  980.259   36.502   30.476   0.9999   31.300   0.5831 -0.8236198 1.157501 
1 1 1   -1   16   15 o   11.227   0.5566  126.105   12.498   0.0000   0.0000  126.105   12.498  ?   ?    11.227   0.5566      ?      ? 
1 1 1   -1   16   16 o   65.611   0.9197  4312.15  120.682   0.0000   0.0000  4312.15  120.682  ?   ?    65.611   0.9197      ?      ? 
1 1 1   -1   16   17 o   56.028   0.8219  3143.72   92.098   0.0000   0.0000  3143.72   92.098  ?   ?    56.028   0.8219      ?      ? 
1 1 1   -1   16   18 o   5.6666   0.8403   41.971   8.8575   11.349   16.840   53.683   10.414   4.0106   1.5226   7.3226   0.7111 -3.311942 1.680502 
1 1 1   -1   16   19 o   34.032   0.6365  1151.69   41.386  1190.47   70.280  1131.11   51.207   34.458   1.0198   33.607   0.7618 0.8504105 1.272956 
1 1 1   -1   16   20 o   40.044   0.7088  1629.01   53.454  1543.53   91.485  1673.32   65.868   39.217   1.1664   40.871   0.8058 -1.654194 1.417681 
1 1 1   -1   16   21 o   10.097   0.6702   97.021   12.470  115.752   23.427   89.615   14.730   10.737   1.0909   9.4567   0.7788 1.280243 1.340422 
1 1 1   -1   16   22 o   18.230   0.5513  333.747   17.409  331.872   34.744  334.376   20.117   18.185   0.9553   18.275   0.5504 -0.9044266E-01 1.102524 
1 1 1   -1   16   23 o   16.862   0.5719  293.363   16.475  269.291   32.863  301.443   19.040   16.374   1.0035   17.351   0.5487 -0.9767246 1.143715 
1 1 1   -1   16   24 f   15.210   0.5706  233.058   14.911  230.267   30.070  233.967   17.170   15.136   0.9933   15.284   0.5617 -0.1474199 1.141142 
1 1 1   -1   16   25 o   29.023   0.5749  833.290   29.436  871.899   57.838  819.793   34.197   29.445   0.9821   28.602   0.5978 0.8427048 1.149768 
1 1 1   -1   16   26 o   10.088   0.7343  102.693   14.121  101.795   23.846  103.178   17.523   10.043   1.1872   10.133   0.8647 -0.8983231E-01 1.468692 
1 1 1   -1   16   27 f   23.216   0.6049  540.998   26.863  543.543   45.176  539.606   33.412   23.242   0.9719   23.190   0.7204 0.5202484E-01 1.209746 
1 1 1   -1   16   28 o   24.012   0.6022  575.101   27.823  596.033   46.514  563.438   34.720   24.333   0.9558   23.691   0.7328 0.6424408 1.204361 
1 1 1   -1   16   29 o   24.148   0.6087  592.658   27.845  567.912   47.222  605.849   34.476   23.732   0.9949   24.563   0.7018 -0.8308964 1.217494 
1 1 1   -1   16   30 o   14.128   0.6264  202.207   17.054  206.247   21.544  195.426   27.911   14.330   0.7517   13.925   1.0022 0.4045944 1.252748 
1 1 1   -1   16   31 o   13.411   0.6354  179.489   16.649  173.305   21.212  189.411   26.868   13.123   0.8082   13.698   0.9807 -0.5756702 1.270826 
1 1 1   -1   16   32 o   18.877   0.6634  360.135   22.816  360.923   27.179  358.255   41.986   18.948   0.7172   18.807   1.1162 0.1408176 1.326788 
1 1 1   -1   16   33 o   11.720   0.8432  138.436   19.765  138.436   19.765   0.0000   0.0000   11.720   0.8432  ?   ?       ?      ? 
1 1 1   -1   16   34 o   14.640   0.7710  215.776   22.574  215.776   22.574   0.0000   0.0000   14.640   0.7710  ?   ?       ?      ? 
1 1 1   -1   16   35 o   5.4283   1.4703   31.231   16.358   31.231   16.358   0.0000   0.0000   5.4283   1.4703  ?   ?       ?      ? 
1 1 1   -1   16   36 o   35.917   1.1643  1313.14   83.634  1313.14   83.634   0.0000   0.0000   35.917   1.1643  ?   ?       ?      ? 
1 1 1   -1   16   37 o   12.770   1.2764  166.873   32.600  166.873   32.600   0.0000   0.0000   12.770   1.2764  ?   ?       ?      ? 
1 1 1   -1   16   38 o   19.194   0.6347  372.753   23.353  374.295   39.060  371.895   29.133   19.190   1.0177   19.197   0.7588 -0.7104874E-02 1.269425 
1 1 1   -1   16   39 o   5.2796   1.2030   28.531   14.104   29.742   23.231   27.824   17.749   5.4153   1.8178   5.1440   1.5763 0.2712674 2.406043 
1 1 1   -1   16   40 o   17.981   0.6646  336.785   22.663  303.348   37.594  355.872   28.404   17.208   1.0924   18.755   0.7572 -1.546883 1.329159 
1 1 1   -1   16   41 o   20.321   0.5398  418.790   21.923  418.687   30.447  418.900   31.592   20.323   0.7491   20.318   0.7775 0.5418777E-02 1.079591 
1 1 1   -1   16   42 o   12.483   0.6229  158.633   15.518  145.154   21.328  173.799   22.622   11.917   0.8949   13.048   0.8669 -1.131649 1.245884 
1 1 1   -1   16   43 o   20.260   0.5373  418.908   21.722  435.366   30.140  401.122   31.333   20.690   0.7284   19.830   0.7900 0.8596287 1.074554 
1 1 1   -1   16   44 o   4.9922   1.0841   27.232   12.248   35.417   17.023   18.447   17.636   5.6265   1.4894   4.3580   1.5757 1.268586 2.168227 
1 1 1   -1   16   45 o   4.2298   1.0780   17.695   11.640   16.854   15.918   18.660   17.065   4.1434   1.4972   4.3162   1.5514 -0.1728578 2.156041 
1 1 1   -1   16   46 o   17.890   0.7156  328.112   22.906  315.953   26.776  361.290   44.231   17.495   0.7652   18.285   1.2095 -0.7899590 1.431249 
1 1 1   -1   16   47 o   12.142   0.8802  163.129   17.861  165.114   20.481  156.827   36.493   12.599   0.8128   11.686   1.5614 0.9130487 1.760341 
1 1 1   -1   16   48 o   5.0962   1.4939   31.238   16.212   31.238   16.212   0.0000   0.0000   5.0962   1.4939  ?   ?       ?      ? 
1 1 1   -1   16   49 o   6.9403   1.0423   58.859   13.760   61.328   17.255   54.548   22.803   7.4095   1.1644   6.4711   1.7290 0.9384842 2.084523 
1 1 1   -1   17    1 o   11.853   0.8043  140.621   19.067   0.0000   0.0000  140.621   19.067  ?   ?    11.853   0.8043      ?      ? 
1 1 1   -1   17    2 o   49.244   1.2704  2430.70  125.119   0.0000   0.0000  2430.70  125.119  ?   ?    49.244   1.2704      ?      ? 
1 1 1   -1   17    3 o   45.865   1.2152  2108.07  111.467   0.0000   0.0000  2108.07  111.467  ?   ?    45.865   1.2152      ?      ? 
1 1 1   -1   17    4 o   48.188   0.8745  2327.87   84.209  2346.16  116.887  2308.13  121.421   48.387   1.2078   47.988   1.2651 0.3986015 1.749097 
1 1 1   -1   17    5 o   77.235   1.2662  5991.64  195.566  5964.68  274.136  6019.58  279.074   77.061   1.7787   77.410   1.8026 -0.3491745 2.532395 
1 1 1   -1   17    6 o   14.786   0.5822  218.847   17.160  218.859   23.341  218.834   25.315   14.787   0.7892   14.785   0.8561 0.1968384E-02 1.164361 
1 1 1   -1   17    7 o   51.872   0.9404  2706.50   97.237  2891.49  135.529  2510.27  139.589   53.711   1.2616   50.033   1.3950 3.678570 1.880877 
1 1 1   -1   17    8 o   40.798   0.7974  1669.43   64.969  1706.10   90.132  1629.77   93.734   41.267   1.0920   40.329   1.1621 0.9385796 1.594704 
1 1 1   -1   17    9 o   68.942   1.1591  4773.74  159.795  4773.82  224.075  4773.66  227.945   68.946   1.6250   68.939   1.6532 0.6263733E-02 2.318152 
1 1 1   -1   17   10 o   10.564   0.4750  104.426   8.8901  127.460   17.945   96.934   10.234   11.284   0.7952   9.8433   0.5199 1.440460 0.9500417 
1 1 1   -1   17   11 o   18.561   0.4898  341.785   16.058  351.241   31.375  338.429   18.691   18.730   0.8376   18.392   0.5081 0.3376350 0.9796594 
1 1 1   -1   17   12 o   29.656   0.5492  868.335   28.963  906.747   56.205  854.447   33.795   30.090   0.9340   29.222   0.5782 0.8670788 1.098476 
1 1 1   -1   17   13 o   26.526   0.5400  707.593   25.248  697.468   48.971  711.258   29.465   26.390   0.9279   26.662   0.5526 -0.2726040 1.079925 
1 1 1   -1   17   14 o   33.116   0.6055  1097.48   40.101   0.0000   0.0000  1097.48   40.101  ?   ?    33.116   0.6055      ?      ? 
1 1 1   -1   17   15 o   37.424   0.6429  1401.81   48.123   0.0000   0.0000  1401.81   48.123  ?   ?    37.424   0.6429      ?      ? 
1 1 1   -1   17   16 o   36.226   0.6308  1313.49   45.701   0.0000   0.0000  1313.49   45.701  ?   ?    36.226   0.6308      ?      ? 
1 1 1   -1   17   17 o   71.492   1.2170  5129.63  174.016   0.0000   0.0000  5129.63  174.016  ?   ?    71.492   1.2170      ?      ? 
1 1 1   -1   17   18 f   13.095   0.5754  175.834   13.945  160.817   24.430  183.090   16.983   12.666   0.9644   13.524   0.6279 -0.8580112 1.150764 
1 1 1   -1   17   19 o   38.016   0.6602  1394.12   48.300  1647.27   82.719  1263.16   59.496   40.526   1.0206   35.505   0.8379 5.020992 1.320430 
1 1 1   -1   17   20 o   33.006   0.5821  1055.77   34.176  1171.92   67.202  1015.24   39.692   34.173   0.9833   31.840   0.6233 2.332380 1.164193 
1 1 1   -1   17   21 o   18.560   0.5523  348.230   17.453  339.712   35.555  350.934   20.033   18.397   0.9663   18.722   0.5350 -0.3257351 1.104551 
1 1 1   -1   17   22 o   30.589   0.5973  949.500   31.811  916.624   62.529  960.979   36.949   30.203   1.0352   30.975   0.5964 -0.7719135 1.194691 
1 1 1   -1   17   23 o   23.527   0.5373  531.544   22.468  607.066   44.507  505.717   26.028   24.586   0.9051   22.468   0.5792 2.117470 1.074591 
1 1 1   -1   17   24 o   15.051   0.5382  211.086   14.341  262.715   29.079  194.493   16.485   16.170   0.8992   13.932   0.5916 2.238192 1.076359 
1 1 1   -1   17   25 o   21.918   0.5438  467.998   20.987  512.535   41.803  452.989   24.267   22.575   0.9258   21.261   0.5707 1.314760 1.087601 
1 1 1   -1   17   26 o   7.6810   0.9811   68.390   13.301   41.974   22.675   82.247   16.423   6.3175   1.7395   9.0445   0.9079 -2.726953 1.962165 
1 1 1   -1   17   27 o   18.352   0.6387  356.300   21.952  281.229   35.803  401.523   27.789   16.701   1.0719   20.003   0.6946 -3.302591 1.277304 
1 1 1   -1   17   28 o   31.392   0.6519  996.189   39.171  979.470   65.418  1005.53   48.908   31.153   1.0500   31.631   0.7731 -0.4782848 1.303892 
1 1 1   -1   17   29 o   3.9675   1.0974   10.331   12.071   13.072   14.345   3.6827   22.342   3.9280   1.4210   4.0069   1.6727 -0.7886410E-01 2.194829 
1 1 1   -1   17   30 o   5.6552   1.6981   33.258   20.747   33.258   20.747   0.0000   0.0000   5.6552   1.6981  ?   ?       ?      ? 
1 1 1   -1   17   31 o   13.820   0.7703  192.155   21.291  192.155   21.291   0.0000   0.0000   13.820   0.7703  ?   ?       ?      ? 
1 1 1   -1   17   32 o   2.1554   1.0428 -22.2363   13.758 -22.2363   13.758   0.0000   0.0000   2.1554   1.0428  ?   ?       ?      ? 
1 1 1   -1   17   33 f   14.604   0.7706  214.706   22.507  214.706   22.507   0.0000   0.0000   14.604   0.7706  ?   ?       ?      ? 
1 1 1   -1   17   34 o   10.366   0.7293  106.997   14.827  100.226   18.940  117.714   23.829   9.9587   0.9509   10.773   1.1060 -0.8140497 1.458592 
1 1 1   -1   17   35 o   8.9352   0.8998   78.061   15.164   91.974   27.137   71.744   18.285   9.4646   1.4336   8.4057   1.0877 1.058868 1.799516 
1 1 1   -1   17   36 o   33.824   0.6946  1157.61   44.199  1163.82   76.897  1154.54   54.014   33.817   1.1370   33.831   0.7983 -0.1446533E-01 1.389223 
1 1 1   -1   17   37 o   13.876   0.7520  199.251   19.317  186.802   33.981  205.195   23.480   13.502   1.2584   14.250   0.8239 -0.7474747 1.504090 
1 1 1   -1   17   38 o   6.5294   1.1290   44.314   14.225   54.440   23.656   38.577   17.804   7.0741   1.6943   5.9847   1.4925 1.089398 2.257965 
1 1 1   -1   17   39 o   19.578   0.6481  393.628   24.321  374.310   40.081  404.885   30.598   19.147   1.0467   20.010   0.7646 -0.8629303 1.296168 
1 1 1   -1   17   40 o   3.9368   1.1199   9.1817   13.244   6.1618   21.876   10.929   16.640   3.9974   1.6608   3.8763   1.5028 0.1210682 2.239799 
1 1 1   -1   17   41 f   31.580   0.5557  1013.79   35.086  1032.43   49.219  994.526   50.027   31.884   0.7718   31.276   0.7998 0.6084728 1.111485 
1 1 1   -1   17   42 o   10.852   0.6783  121.233   14.701  123.350   20.371  118.933   21.236   10.960   0.9293   10.744   0.9883 0.2163496 1.356573 
1 1 1   -1   17   43 o   3.7872   1.0399   9.4957   11.693   1.2750   16.397   18.001   16.679   3.2780   1.4034   4.2963   1.5349 -1.018299 2.079766 
1 1 1   -1   17   44 o   7.6670   0.8645   63.144   12.805   52.217   17.827   74.790   18.404   6.8842   1.3430   8.4499   1.0890 -1.565689 1.729036 
1 1 1   -1   17   45 o   9.8440   0.6897  101.418   13.567  100.279   18.748  102.671   19.658   9.7942   0.9571   9.8938   0.9934 -0.9955502E-01 1.379467 
1 1 1   -1   17   46 o   12.621   0.8645  175.887   18.415  178.913   21.226  166.676   37.028   13.129   0.8084   12.114   1.5283 1.014933 1.728961 
1 1 1   -1   17   47 f   6.7580   1.1800   59.855   14.830   64.564   16.870   43.844   31.106   7.7304   1.0912   5.7856   2.0926 1.944833 2.359998 
1 1 1   -1   17   48 o   5.8630   1.0299   51.091   14.742   67.689   16.829  -3.6658   30.566   7.8807   1.0677   3.8453   1.7614 4.035462 2.059747 
1 1 1   -1   17   49 o   5.2168   1.1071   34.572   12.348   34.836   15.844   34.164   19.706   5.3073   1.4510   5.1263   1.6725 0.1810231 2.214239 
1 1 1   -1   18    1 o   30.217   0.5811  902.507   33.235  879.420   40.618  949.277   57.810   29.645   0.6851   30.790   0.9388 -1.145422 1.162172 
1 1 1   -1   18    2 o   16.895   0.5280  295.799   16.435  313.989   20.062  258.689   28.655   17.715   0.5662   16.074   0.8914 1.641275 1.055994 
1 1 1   -1   18    3 o   55.802   1.3953  3123.21  155.722   0.0000   0.0000  3123.21  155.722  ?   ?    55.802   1.3953      ?      ? 
1 1 1   -1   18    4 o   17.230   0.8521  297.204   29.363   0.0000   0.0000  297.204   29.363  ?   ?    17.230   0.8521      ?      ? 
1 1 1   -1   18    5 o   22.997   0.9014  529.569   41.460   0.0000   0.0000  529.569   41.460  ?   ?    22.997   0.9014      ?      ? 
1 1 1   -1   18    6 o   63.123   1.5394  4000.31  194.340   0.0000   0.0000  4000.31  194.340  ?   ?    63.123   1.5394      ?      ? 
1 1 1   -1   18    7 o   7.8247   1.0274   61.337   16.079   0.0000   0.0000   61.337   16.079  ?   ?    7.8247   1.0274      ?      ? 
1 1 1   -1   18    8 o   14.690   0.8945  216.085   26.281   0.0000   0.0000  216.085   26.281  ?   ?    14.690   0.8945      ?      ? 
1 1 1   -1   18    9 o   89.879   1.4632  8142.57  262.887  8363.10  369.704  7917.02  373.887   91.124   2.0286   88.635   2.1091 2.489075 2.926362 
1 1 1   -1   18   10 o   55.300   0.9831  3070.62  108.636  3148.03  151.876  2989.52  155.456   56.019   1.3556   54.581   1.4241 1.437485 1.966111 
1 1 1   -1   18   11 o   34.327   0.5981  1189.29   35.864  1160.52   70.357  1199.40   41.686   34.033   1.0336   34.621   0.6020 -0.5874977 1.196183 
1 1 1   -1   18   12 o   31.905   0.5729  1016.42   32.301  1025.48   62.769  1013.15   37.672   31.992   0.9810   31.819   0.5920 0.1732216 1.145788 
1 1 1   -1   18   13 f   14.495   0.5340  225.564   13.007  182.097   25.635  240.634   15.094   13.481   0.9508   15.508   0.4866 -2.027261 1.068067 
1 1 1   -1   18   14 o   52.852   0.7896  2797.24   83.464   0.0000   0.0000  2797.24   83.464  ?   ?    52.852   0.7896      ?      ? 
1 1 1   -1   18   15 o   48.834   0.7451  2387.97   72.772   0.0000   0.0000  2387.97   72.772  ?   ?    48.834   0.7451      ?      ? 
1 1 1   -1   18   16 o   13.243   0.5234  175.493   13.862   0.0000   0.0000  175.493   13.862  ?   ?    13.243   0.5234      ?      ? 
1 1 1   -1   18   17 o   38.737   0.6754  1486.33   50.043  1564.67   85.112  1444.94   61.867   39.495   1.0775   37.979   0.8145 1.516121 1.350711 
1 1 1   -1   18   18 o   30.120   0.6102  910.879   34.976  904.676   59.322  914.185   43.303   30.030   0.9877   30.210   0.7167 -0.1802959 1.220352 
1 1 1   -1   18   19 o   59.566   0.8953  3514.55  101.788  3754.52  174.447  3390.68  125.337   61.033   1.4291   58.099   1.0787 2.934219 1.790506 
1 1 1   -1   18   20 o   29.347   0.5792  866.094   29.657  858.622   58.499  868.679   34.407   29.241   1.0003   29.452   0.5841 -0.2110977 1.158336 
1 1 1   -1   18   21 o   31.106   0.5675  930.413   31.444  1059.07   62.022  885.905   36.480   32.474   0.9550   29.738   0.6134 2.735815 1.134974 
1 1 1   -1   18   22 f   44.306   0.6949  1957.35   54.197  2007.42  106.321  1939.77   62.996   44.632   1.1911   43.981   0.7162 0.6502686 1.389828 
1 1 1   -1   18   23 o   11.210   0.6207  120.003   12.197  139.344   24.777  113.816   14.013   11.765   1.0530   10.655   0.6576 1.110437 1.241446 
1 1 1   -1   18   24 o   22.630   0.5561  518.083   22.138  506.135   42.954  522.404   25.833   22.429   0.9576   22.832   0.5657 -0.4029083 1.112188 
1 1 1   -1   18   25 o   24.285   0.7061  592.277   34.245  569.131   46.938  618.618   50.074   23.781   0.9869   24.789   1.0100 -1.008595 1.412108 
1 1 1   -1   18   26 o   9.4262   1.0228   89.940   17.937   55.655   23.681  136.085   27.473   7.2463   1.6685   11.606   1.1836 -4.359704 2.045633 
1 1 1   -1   18   27 o   25.866   0.7247  674.428   37.399  667.677   51.043  682.254   54.955   25.733   0.9918   25.998   1.0569 -0.2649269 1.449365 
1 1 1   -1   18   28 o   24.442   0.7159  602.369   34.877  604.719   47.472  599.612   51.409   24.502   0.9687   24.382   1.0542 0.1198730 1.431727 
1 1 1   -1   18   29 o   7.0149   1.1297   49.805   15.850   49.805   15.850   0.0000   0.0000   7.0149   1.1297  ?   ?       ?      ? 
1 1 1   -1   18   30 o   23.327   0.7125  546.955   33.238  546.955   33.238   0.0000   0.0000   23.327   0.7125  ?   ?       ?      ? 
1 1 1   -1   18   31 o   24.764   0.5993  616.158   28.337  611.779   35.136  624.308   47.930   24.666   0.7122   24.861   0.9640 -0.1946678 1.198537 
1 1 1   -1   18   32 o   20.734   0.5014  432.220   20.774  456.992   29.644  408.314   29.121   21.320   0.6952   20.148   0.7227 1.171812 1.002788 
1 1 1   -1   18   33 o   10.025   0.6360  100.835   12.707  108.889   18.974   94.285   17.110   10.385   0.9136   9.6661   0.8851 0.7185669 1.271974 
1 1 1   -1   18   34 o   25.757   0.5200  667.828   26.774  639.383   37.534  697.296   38.202   25.197   0.7448   26.318   0.7258 -1.121059 1.039956 
1 1 1   -1   18   35 o   17.423   0.6801  310.568   22.033  298.346   38.738  316.412   26.787   17.126   1.1310   17.720   0.7559 -0.5939751 1.360292 
1 1 1   -1   18   36 f   15.569   0.6985  244.309   20.413  251.096   35.861  241.057   24.828   15.689   1.1428   15.450   0.8035 0.2397718 1.397030 
1 1 1   -1   18   37 o   8.2466   1.0718   77.385   15.521   58.384   27.726   86.057   18.731   7.2948   1.8864   9.1984   1.0182 -1.903591 2.143629 
1 1 1   -1   18   38 o   23.689   0.6278  564.914   28.643  585.616   47.753  553.280   35.798   23.981   0.9956   23.396   0.7650 0.5853310 1.255611 
1 1 1   -1   18   39 o   26.568   0.6419  717.517   32.656  723.641   54.784  714.141   40.671   26.587   1.0303   26.550   0.7659 0.3699303E-01 1.283812 
1 1 1   -1   18   40 o   15.332   0.5750  239.207   17.609  244.084   24.452  233.953   25.380   15.501   0.7887   15.162   0.8370 0.3399544 1.150036 
1 1 1   -1   18   41 o   15.032   0.5772  231.400   17.269  244.267   23.749  216.962   25.156   15.495   0.7663   14.570   0.8633 0.9251862 1.154374 
1 1 1   -1   18   42 o   8.2742   0.7995   71.294   13.207   65.691   18.414   77.228   18.951   7.9306   1.1609   8.6178   1.0995 -0.6871362 1.598998 
1 1 1   -1   18   43 o   5.2585   1.0585   30.950   11.705   33.665   16.240   28.015   16.887   5.4869   1.4558   5.0301   1.5369 0.4567442 2.116930 
1 1 1   -1   18   44 o   3.9247   1.0160   12.444   11.238   24.075   15.880   0.7754   15.905   4.6731   1.4994   3.1762   1.3713 1.496958 2.031931 
1 1 1   -1   18   45 o   7.9413   0.7939   67.553   12.593   67.245   17.379   67.894   18.273   7.9351   1.0951   7.9475   1.1496 -0.1239872E-01 1.587717 
1 1 1   -1   18   46 o   13.695   0.5939  196.911   16.153  218.648   22.582  174.138   23.114   14.515   0.7779   12.876   0.8976 1.638943 1.187776 
1 1 1   -1   18   47 o   5.2766   1.2704   29.074   13.850   22.798   15.650   51.736   29.739   4.4250   1.4920   6.1283   2.0567 -1.703305 2.540895 
1 1 1   -1   18   48 o   3.3835   1.0729   2.1441   13.191   4.3050   14.880  -5.7884   28.509   3.1404   1.3405   3.6265   1.6756 -0.4861641 2.145851 
1 1 1   -1   19    1 o   25.210   0.5345  648.531   22.766  659.680   26.104  613.105   46.532   25.678   0.5083   24.742   0.9403 0.9366016 1.068929 
1 1 1   -1   19    2 o   68.146   0.9604  4724.99  112.174  4789.29  129.348  4529.92  225.283   69.152   0.9353   67.139   1.6777 2.012360 1.920796 
1 1 1   -1   19    3 o   21.604   0.6008  467.541   25.864  470.133   35.155  464.482   38.187   21.670   0.8111   21.537   0.8865 0.1330547 1.201626 
1 1 1   -1   19    4 o   22.958   0.6080  526.772   27.815  516.701   37.611  538.929   41.322   22.717   0.8278   23.199   0.8906 -0.4812946 1.215921 
1 1 1   -1   19    5 o   59.090   1.4648  3504.56  173.108   0.0000   0.0000  3504.56  173.108  ?   ?    59.090   1.4648      ?      ? 
1 1 1   -1   19    6 o   70.634   1.6861  5013.58  238.189   0.0000   0.0000  5013.58  238.189  ?   ?    70.634   1.6861      ?      ? 
1 1 1   -1   19    7 o   85.936   1.9914  7436.14  342.268   0.0000   0.0000  7436.14  342.268  ?   ?    85.936   1.9914      ?      ? 
1 1 1   -1   19    8 o   13.600   0.9173  185.245   24.950   0.0000   0.0000  185.245   24.950  ?   ?    13.600   0.9173      ?      ? 
1 1 1   -1   19    9 o   28.501   0.9849  813.875   56.143   0.0000   0.0000  813.875   56.143  ?   ?    28.501   0.9849      ?      ? 
1 1 1   -1   19   10 o   18.121   0.9181  328.977   33.276   0.0000   0.0000  328.977   33.276  ?   ?    18.121   0.9181      ?      ? 
1 1 1   -1   19   11 o   36.346   1.0918  1324.50   79.363   0.0000   0.0000  1324.50   79.363  ?   ?    36.346   1.0918      ?      ? 
1 1 1   -1   19   12 o   41.061   0.6710  1687.73   55.101   0.0000   0.0000  1687.73   55.101  ?   ?    41.061   0.6710      ?      ? 
1 1 1   -1   19   13 o   40.174   0.6627  1615.67   53.247   0.0000   0.0000  1615.67   53.247  ?   ?    40.174   0.6627      ?      ? 
1 1 1   -1   19   14 o   41.895   0.6782  1757.29   56.826   0.0000   0.0000  1757.29   56.826  ?   ?    41.895   0.6782      ?      ? 
1 1 1   -1   19   15 o   34.784   0.6212  1211.16   43.215   0.0000   0.0000  1211.16   43.215  ?   ?    34.784   0.6212      ?      ? 
1 1 1   -1   19   16 o   31.208   0.5926  974.980   36.987   0.0000   0.0000  974.980   36.987  ?   ?    31.208   0.5926      ?      ? 
1 1 1   -1   19   17 o   32.766   0.6296  1073.56   39.184  1087.22   67.060  1066.48   48.284   32.909   1.0189   32.623   0.7400 0.2852974 1.259269 
1 1 1   -1   19   18 o   20.795   0.5490  426.647   22.097  460.084   36.730  407.680   27.663   21.418   0.8575   20.172   0.6857 1.245859 1.097916 
1 1 1   -1   19   19 o   18.766   0.5726  346.166   20.436  375.569   35.420  331.494   25.021   19.344   0.9155   18.188   0.6878 1.155777 1.145136 
1 1 1   -1   19   20 o   30.406   0.5753  911.375   31.009  962.726   60.617  893.174   36.088   30.953   0.9792   29.858   0.6043 1.094402 1.150656 
1 1 1   -1   19   21 o   36.106   0.7827  1312.16   56.473  1298.99   78.120  1326.58   81.732   35.920   1.0874   36.291   1.1261 -0.3707275 1.565396 
1 1 1   -1   19   22 o   12.519   0.7872  158.361   19.559  161.609   26.245  154.303   29.331   12.670   1.0357   12.368   1.1858 0.3025122 1.574431 
1 1 1   -1   19   23 o   12.233   0.8022  151.535   19.451  155.900   26.062  146.045   29.226   12.440   1.0475   12.025   1.2152 0.4148760 1.604366 
1 1 1   -1   19   24 o   32.886   0.7610  1090.80   49.962  1109.65   68.998  1070.02   72.443   33.193   1.0393   32.578   1.1118 0.6147957 1.521962 
1 1 1   -1   19   25 o   9.5890   0.9272   92.305   17.666   86.189   23.421  100.378   26.908   9.2278   1.2690   9.9503   1.3521 -0.7225275 1.854380 
1 1 1   -1   19   26 o   37.921   0.8087  1451.31   61.275  1394.34   84.465  1514.60   89.028   37.139   1.1371   38.703   1.1502 -1.563610 1.617390 
1 1 1   -1   19   27 o   5.1749   1.0840   25.909   11.900   36.606   19.312   19.360   15.110   5.8945   1.5980   4.4553   1.4651 1.439140 2.167977 
1 1 1   -1   19   28 o   6.0771   0.9025   38.385   10.851   28.257   15.104   49.187   15.598   5.1827   1.4166   6.9715   1.1187 -1.788815 1.805087 
1 1 1   -1   19   29 o   32.236   0.7659  1049.96   49.318  1019.50   67.727  1084.35   71.958   31.745   1.0667   32.728   1.0993 -0.9823589 1.531823 
1 1 1   -1   19   30 o   21.401   0.5831  455.901   24.072  441.292   30.068  481.978   40.173   20.948   0.7177   21.854   0.9191 -0.9055290 1.166121 
1 1 1   -1   19   31 o   23.849   0.5846  559.834   26.956  524.425   33.576  624.040   45.214   22.831   0.7353   24.866   0.9091 -2.034756 1.169279 
1 1 1   -1   19   32 o   14.929   0.6189  223.919   17.942  221.014   22.728  228.722   29.229   14.816   0.7670   15.041   0.9716 -0.2253065 1.237881 
1 1 1   -1   19   33 o   16.353   0.5194  270.017   16.939  252.723   24.328  286.289   23.599   15.838   0.7680   16.868   0.6995 -1.029677 1.038820 
1 1 1   -1   19   34 o   8.8743   0.7441   79.930   13.204   81.161   18.605   78.682   18.741   8.9446   1.0400   8.8040   1.0644 0.1406374 1.488114 
1 1 1   -1   19   35 o   19.576   0.6723  396.849   24.338  365.559   42.705  411.900   29.618   18.938   1.1275   20.213   0.7326 -1.275019 1.344606 
1 1 1   -1   19   36 o   7.2248   1.1192   58.751   15.038   45.298   26.807   64.929   18.165   6.4750   1.9271   7.9745   1.1389 -1.499579 2.238499 
1 1 1   -1   19   37 o   16.698   0.6668  288.511   21.225  264.993   35.046  302.134   26.673   16.107   1.0879   17.289   0.7714 -1.181932 1.333600 
1 1 1   -1   19   38 o   23.574   0.6388  570.786   28.714  547.000   47.972  584.065   35.844   23.123   1.0373   24.025   0.7460 -0.9015579 1.277696 
1 1 1   -1   19   39 o   28.199   0.6481  809.061   34.985  820.909   58.797  802.567   43.530   28.276   1.0397   28.122   0.7739 0.1539440 1.296129 
1 1 1   -1   19   40 o   8.4830   0.8367   77.979   13.289   96.276   18.249   57.321   19.391   9.6921   0.9414   7.2739   1.3835 2.418196 1.673396 
1 1 1   -1   19   41 o   10.799   0.6655  120.166   14.314  107.188   20.154  133.376   20.333   10.194   0.9885   11.404   0.8915 -1.209796 1.331098 
1 1 1   -1   19   42 o   4.6011   1.0297   20.713   11.527   7.5358   15.840   35.551   16.808   3.5615   1.4386   5.6408   1.4736 -2.079303 2.059389 
1 1 1   -1   19   43 o   6.2258   0.9842   43.321   11.948   42.384   16.815   44.277   16.981   6.1540   1.3980   6.2977   1.3858 -0.1437397 1.968491 
1 1 1   -1   19   44 o   11.599   0.6283  140.256   14.539  127.839   20.329  153.255   20.801   11.057   0.9193   12.141   0.8566 -1.084288 1.256542 
1 1 1   -1   19   45 o   3.4870   0.9971   7.1721   11.080   0.0730   15.506   14.578   15.838   3.0640   1.3381   3.9100   1.4785 -0.8459964 1.994102 
1 1 1   -1   19   46 o   7.5648   0.9019   67.428   12.631   91.639   17.542   41.355   18.203   9.2815   0.9450   5.8481   1.5364 3.433453 1.803755 
1 1 1   -1   19   47 o   7.5849   1.1956   72.800   15.526   73.485   17.663   70.473   32.561   8.1905   1.0783   6.9794   2.1343 1.211092 2.391246 
1 1 1   -1   20    1 o   69.924   0.9432  4842.96  114.431  4781.04  131.860  5031.87  230.300   69.087   0.9543   70.762   1.6273 -1.675026 1.886478 
1 1 1   -1   20    2 o   41.085   0.7079  1783.29   48.582  1867.68   55.913  1523.29   98.143   43.200   0.6472   38.971   1.2592 4.228554 1.415748 
1 1 1   -1   20    3 o   15.878   0.5994  255.801   18.776  282.782   25.496  223.829   27.753   16.807   0.7585   14.948   0.9283 1.858322 1.198766 
1 1 1   -1   20    4 o   25.598   0.6368  658.512   32.402  678.744   43.874  634.237   48.058   26.034   0.8426   25.161   0.9550 0.8731232 1.273594 
1 1 1   -1   20    5 o   40.965   0.7956  1684.54   65.041  1716.82   89.555  1648.49   94.619   41.385   1.0820   40.545   1.1668 0.8399086 1.591298 
1 1 1   -1   20    6 o   48.652   0.8911  2377.55   86.568  2426.85  119.854  2323.79  125.170   49.185   1.2184   48.119   1.3006 1.066280 1.782176 
1 1 1   -1   20    7 o   67.291   1.1409  4556.88  153.421  4659.40  214.286  4449.06  219.760   68.077   1.5738   66.505   1.6522 1.572464 2.281842 
1 1 1   -1   20    8 o   12.756   0.6480  164.951   16.331  181.477   22.220  145.538   24.083   13.461   0.8253   12.051   0.9992 1.410555 1.296009 
1 1 1   -1   20    9 o   21.061   0.6272  444.242   26.354  442.685   35.990  446.043   38.699   21.023   0.8560   21.100   0.9170 -0.7700348E-01 1.254458 
1 1 1   -1   20   10 o   15.670   0.6305  246.102   19.705  247.355   26.911  244.653   28.931   15.714   0.8563   15.625   0.9258 0.8838654E-01 1.261075 
1 1 1   -1   20   11 o   35.502   1.0856  1264.16   77.084   0.0000   0.0000  1264.16   77.084  ?   ?    35.502   1.0856      ?      ? 
1 1 1   -1   20   12 o   49.889   0.7470  2492.45   74.538   0.0000   0.0000  2492.45   74.538  ?   ?    49.889   0.7470      ?      ? 
1 1 1   -1   20   13 o   30.102   0.5798  906.981   34.907   0.0000   0.0000  906.981   34.907  ?   ?    30.102   0.5798      ?      ? 
1 1 1   -1   20   14 f   44.971   0.7088  2025.69   63.749   0.0000   0.0000  2025.69   63.749  ?   ?    44.971   0.7088      ?      ? 
1 1 1   -1   20   15 o   21.296   0.5323  453.986   22.669   0.0000   0.0000  453.986   22.669  ?   ?    21.296   0.5323      ?      ? 
1 1 1   -1   20   16 o   13.396   0.6394  179.754   17.130   0.0000   0.0000  179.754   17.130  ?   ?    13.396   0.6394      ?      ? 
1 1 1   -1   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   20   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   20   19 o   6.3242   1.4774   42.075   18.349   0.0000   0.0000   42.075   18.349  ?   ?    6.3242   1.4774      ?      ? 
1 1 1   -1   20   20 o   11.309   0.7519  129.297   16.871  109.977   23.738  149.016   23.981   10.447   1.1361   12.172   0.9851 -1.725230 1.503733 
1 1 1   -1   20   21 o   10.601   0.8351  112.114   17.604  100.560   23.454  127.020   26.639   9.9829   1.1747   11.219   1.1873 -1.235677 1.670207 
1 1 1   -1   20   22 o   21.151   0.6949  449.062   29.322  434.415   39.844  466.366   43.309   20.779   0.9587   21.523   1.0061 -0.7439842 1.389755 
1 1 1   -1   20   23 o   23.391   0.5529  546.489   22.843  555.692   44.494  543.195   26.619   23.502   0.9466   23.281   0.5717 0.2208805 1.105859 
1 1 1   -1   20   24 o   32.125   0.6154  1056.01   34.491  1001.48   67.233  1075.48   40.181   31.505   1.0670   32.746   0.6135 -1.241117 1.230845 
1 1 1   -1   20   25 o   14.076   0.6337  215.955   14.859  169.190   29.339  232.089   17.232   12.938   1.1338   15.214   0.5663 -2.275984 1.267389 
1 1 1   -1   20   26 o   37.978   0.6647  1479.95   43.926  1395.80   85.825  1509.82   51.130   37.165   1.1546   38.790   0.6591 -1.624527 1.329495 
1 1 1   -1   20   27 o   16.887   0.4708  295.288   15.281  249.100   24.107  326.310   19.757   15.738   0.7659   18.037   0.5477 -2.299942 0.9415727 
1 1 1   -1   20   28 o   28.604   0.6162  787.859   33.341  719.253   40.271  937.361   59.448   26.741   0.7530   30.468   0.9756 -3.726540 1.232390 
1 1 1   -1   20   29 o   25.954   0.6284  669.156   30.483  651.278   36.805  708.212   54.398   25.448   0.7231   26.460   1.0279 -1.012661 1.256796 
1 1 1   -1   20   30 o   28.440   0.6202  814.502   33.775  811.305   42.051  820.312   56.693   28.396   0.7404   28.484   0.9952 -0.8722878E-01 1.240413 
1 1 1   -1   20   31 o   11.656   0.6681  137.498   15.208  138.370   19.546  136.161   24.208   11.716   0.8342   11.596   1.0438 0.1201601 1.336204 
1 1 1   -1   20   32 o   25.735   0.6069  662.764   30.000  648.512   37.346  688.691   50.372   25.380   0.7358   26.091   0.9653 -0.7109070 1.213754 
1 1 1   -1   20   33 o   25.718   0.5137  667.362   26.349  612.165   37.328  722.175   37.198   24.648   0.7572   26.788   0.6943 -2.139425 1.027348 
1 1 1   -1   20   34 o   4.2240   1.0926   15.651   12.316  -7.1910   25.358   22.702   14.089   3.7814   1.6788   4.6666   1.3990 -0.8852019 2.185251 
1 1 1   -1   20   35 o   4.7966   1.1587   23.045   13.290   10.855   24.646   28.042   15.781   4.4536   1.7960   5.1396   1.4643 -0.6859646 2.317306 
1 1 1   -1   20   36 o   13.347   0.7313  178.544   18.161  189.740   32.680  173.542   21.845   13.601   1.2014   13.093   0.8342 0.5082474 1.462628 
1 1 1   -1   20   37 o   6.2214   1.1510   41.836   13.812   42.516   24.553   41.521   16.706   6.2340   1.8416   6.2087   1.3811 0.2535343E-01 2.301950 
1 1 1   -1   20   38 o   11.087   0.7818  129.423   16.275  117.634   27.581  135.721   20.159   10.631   1.2972   11.544   0.8732 -0.9126101 1.563689 
1 1 1   -1   20   39 o   6.2815   0.9934   43.104   12.266   53.905   17.580   32.859   17.122   7.0879   1.2876   5.4750   1.5132 1.612927 1.986887 
1 1 1   -1   20   40 o   11.739   0.6268  141.236   14.716  139.826   20.785  142.653   20.839   11.679   0.8898   11.799   0.8831 -0.1196728 1.253650 
1 1 1   -1   20   41 o   20.095   0.5253  412.323   21.068  440.287   29.680  383.922   29.911   20.798   0.7135   19.392   0.7712 1.405451 1.050673 
1 1 1   -1   20   42 o   6.5339   0.9287   47.088   11.863   37.382   17.048   56.200   16.519   5.7585   1.4740   7.3094   1.1300 -1.550946 1.857314 
1 1 1   -1   20   43 f   12.041   0.6125  151.616   14.537  180.748   20.607  122.757   20.510   13.244   0.7779   10.838   0.9462 2.405949 1.224925 
1 1 1   -1   20   44 o   3.9441   1.0208   14.840   10.891   7.4122   15.606   21.893   15.206   3.4589   1.4164   4.4293   1.4704 -0.9704268 2.041610 
1 1 1   -1   20   45 o   5.2298   1.0085   32.367   11.193   22.737   16.075   41.431   15.595   4.4651   1.5120   5.9946   1.3350 -1.529556 2.017037 
1 1 1   -1   20   46 o   3.9514   1.0174   16.453   10.486   20.954   15.378   12.542   14.336   4.2704   1.4780   3.6325   1.3986 0.6379309 2.034835 
1 1 1   -1   20   47 o   7.7260   1.0269   74.649   14.360   80.693   17.686   62.956   24.599   8.5745   1.0313   6.8775   1.7760 1.696939 2.053755 
1 1 1   -1   21    1 o   28.587   0.5785  853.576   27.588  884.742   31.634  754.587   56.377   29.735   0.5319   27.438   1.0274 2.297590 1.156903 
1 1 1   -1   21    2 o   56.135   0.8175  3172.53   78.929  3184.16   90.926  3136.99  158.980   56.388   0.8063   55.883   1.4224 0.5044403 1.635041 
1 1 1   -1   21    3 o   60.630   1.0463  3696.81  126.745  3769.93  176.508  3618.99  182.113   61.257   1.4407   60.003   1.5175 1.254108 2.092506 
1 1 1   -1   21    4 o   37.952   0.7566  1443.80   57.318  1438.56   78.616  1449.74   83.747   37.882   1.0376   38.023   1.1013 -0.1410294 1.513119 
1 1 1   -1   21    5 o   23.730   0.6198  562.209   29.314  542.606   39.555  586.093   43.661   23.274   0.8498   24.186   0.9026 -0.9120674 1.239666 
1 1 1   -1   21    6 o   38.048   0.7618  1451.55   57.866  1448.85   79.449  1454.60   84.450   38.013   1.0450   38.083   1.1088 -0.6911087E-01 1.523634 
1 1 1   -1   21    7 o   19.053   0.6111  364.183   23.146  368.413   31.175  358.987   34.553   19.178   0.8128   18.927   0.9128 0.2510223 1.222195 
1 1 1   -1   21    8 o   12.907   0.6341  167.697   16.254  174.267   21.982  159.772   24.142   13.189   0.8333   12.625   0.9561 0.5639811 1.268290 
1 1 1   -1   21    9 o   11.927   0.6479  141.635   15.403  131.079   20.779  154.512   22.949   11.437   0.9084   12.417   0.9241 -0.9798508 1.295863 
1 1 1   -1   21   10 o   36.526   0.7632  1341.99   55.576  1397.02   76.613  1280.87   80.742   37.324   1.0263   35.728   1.1300 1.595985 1.526487 
1 1 1   -1   21   11 o   16.546   0.6410  275.660   21.111  292.346   29.091  257.096   30.685   17.079   0.8516   16.012   0.9582 1.067413 1.281949 
1 1 1   -1   21   12 o   5.0360   1.0658   25.761   11.590   23.425   16.209   28.205   16.579   4.8402   1.5102   5.2317   1.5042 -0.3914776 2.131533 
1 1 1   -1   21   13 o   22.617   0.9540  513.313   43.151   0.0000   0.0000  513.313   43.151  ?   ?    22.617   0.9540      ?      ? 
1 1 1   -1   21   14 f   96.717   2.2453  9545.38  434.320   0.0000   0.0000  9545.38  434.320  ?   ?    96.717   2.2453      ?      ? 
1 1 1   -1   21   15 o   4.4810   1.5173   18.834   16.186   0.0000   0.0000   18.834   16.186  ?   ?    4.4810   1.5173      ?      ? 
1 1 1   -1   21   16 o   54.951   1.3839  3047.48  152.091  3047.48  152.091   0.0000   0.0000   54.951   1.3839  ?   ?       ?      ? 
1 1 1   -1   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   21   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   21   19 o   20.423   0.5382  417.852   21.982   0.0000   0.0000  417.852   21.982  ?   ?    20.423   0.5382      ?      ? 
1 1 1   -1   21   20 o   17.598   0.5511  310.337   19.398   0.0000   0.0000  310.337   19.398  ?   ?    17.598   0.5511      ?      ? 
1 1 1   -1   21   21 o   36.309   0.7864  1323.73   57.105   0.0000   0.0000  1323.73   57.105  ?   ?    36.309   0.7864      ?      ? 
1 1 1   -1   21   22 o   13.731   0.5931  189.028   16.288   0.0000   0.0000  189.028   16.288  ?   ?    13.731   0.5931      ?      ? 
1 1 1   -1   21   23 o   11.725   0.6202  137.909   14.543   0.0000   0.0000  137.909   14.543  ?   ?    11.725   0.6202      ?      ? 
1 1 1   -1   21   24 o   23.939   0.5749  574.603   27.525   0.0000   0.0000  574.603   27.525  ?   ?    23.939   0.5749      ?      ? 
1 1 1   -1   21   25 o   22.756   0.5759  519.290   26.212   0.0000   0.0000  519.290   26.212  ?   ?    22.756   0.5759      ?      ? 
1 1 1   -1   21   26 o   21.620   0.5702  477.801   21.539  455.344   41.936  485.848   25.103   21.235   0.9874   22.006   0.5704 -0.7711678 1.140337 
1 1 1   -1   21   27 o   20.795   0.5901  436.983   23.192  431.159   39.818  439.973   28.532   20.665   0.9634   20.925   0.6818 -0.2602253 1.180244 
1 1 1   -1   21   28 f   31.427   0.6669  993.102   39.021  985.850   47.171  1008.82   69.447   31.301   0.7535   31.553   1.1005 -0.2523594 1.333711 
1 1 1   -1   21   29 o   13.155   0.6582  166.826   16.501  150.558   20.068  200.790   28.996   12.224   0.8208   14.086   1.0292 -1.862387 1.316452 
1 1 1   -1   21   30 o   26.985   0.6411  728.298   32.283  716.364   39.014  754.214   57.492   26.682   0.7311   27.287   1.0535 -0.6051521 1.282294 
1 1 1   -1   21   31 o   18.876   0.5960  358.354   21.784  354.945   27.498  364.099   35.695   18.776   0.7322   18.975   0.9406 -0.1990223 1.191993 
1 1 1   -1   21   32 o   6.6519   0.9808   44.939   12.857   32.389   16.953   61.927   19.725   5.5173   1.4979   7.7866   1.2666 -2.269335 1.961605 
1 1 1   -1   21   33 o   13.609   0.5591  188.713   15.065  169.505   22.159  205.219   20.542   12.949   0.8557   14.270   0.7197 -1.321581 1.118122 
1 1 1   -1   21   34 o   3.7959   1.3878   12.255   13.736   0.0000   0.0000   12.255   13.736  ?   ?    3.7959   1.3878      ?      ? 
1 1 1   -1   21   35 o   19.522   0.6394  377.461   23.181  411.445   42.116  362.691   27.765   20.090   1.0482   18.955   0.7324 1.135004 1.278740 
1 1 1   -1   21   36 o   10.948   0.8492  121.613   18.594   0.0000   0.0000  121.613   18.594  ?   ?    10.948   0.8492      ?      ? 
1 1 1   -1   21   37 o   6.7163   1.0454   49.221   12.993   45.542   23.458   50.849   15.605   6.4049   1.7716   7.0278   1.1102 -0.6228495 2.090724 
1 1 1   -1   21   38 o   3.1102   0.9529  -1.4569   11.162 -20.6399   20.705   6.4025   13.253   2.9089   1.3712   3.3116   1.3235 -0.4026942 1.905740 
1 1 1   -1   21   39 o   13.616   0.5717  189.720   15.523  178.010   22.320  200.691   21.604   13.196   0.8457   14.037   0.7695 -0.8418837 1.143421 
1 1 1   -1   21   40 o   7.9354   0.8538   68.136   12.287  105.771   18.171   36.425   16.679   10.146   0.8955   5.7247   1.4540 4.421319 1.707615 
1 1 1   -1   21   41 o   12.210   0.5873  153.217   14.335  150.314   20.500  155.995   20.052   12.090   0.8478   12.330   0.8131 -0.2399750 1.174692 
1 1 1   -1   21   42 o   7.1561   0.8429   55.691   11.669   51.480   17.245   59.247   15.849   6.8104   1.3137   7.5019   1.0563 -0.6914425 1.685722 
1 1 1   -1   21   43 o   12.727   0.5802  167.901   14.748  180.400   21.317  156.424   20.426   13.187   0.8082   12.266   0.8326 0.9210758 1.160407 
1 1 1   -1   21   44 f   4.2460   1.0016   19.977   10.299   13.166   15.189   25.774   14.013   3.7686   1.4424   4.7235   1.3901 -0.9548526 2.003217 
1 1 1   -1   21   45 o   9.7187   0.6605  100.643   12.828  102.319   18.569   99.113   17.743   9.7865   0.9487   9.6508   0.9192 0.1356373 1.320988 
1 1 1   -1   21   46 o   4.2266   1.0011   21.079   10.338   13.816   15.380   27.066   13.964   3.7235   1.4444   4.7296   1.3865 -1.006122 2.002188 
1 1 1   -1   22    1 o   25.364   0.5088  613.575   22.435  584.722   25.681  706.553   46.100   24.172   0.5312   26.555   0.8680 -2.383087 1.017638 
1 1 1   -1   22    2 o   76.260   1.0343  5862.12  135.950  5876.37  156.753  5818.86  273.098   76.554   1.0238   75.966   1.7975 0.5879440 2.068612 
1 1 1   -1   22    3 o   28.559   0.6692  820.820   38.010  854.644   51.759  781.227   55.999   29.205   0.8861   27.914   1.0031 1.290487 1.338423 
1 1 1   -1   22    4 o   28.491   0.6699  816.310   37.975  844.432   51.712  783.393   55.948   29.029   0.8907   27.953   1.0008 1.076391 1.339719 
1 1 1   -1   22    5 o   32.510   0.7020  1059.72   45.507  1060.21   62.023  1059.15   66.976   32.522   0.9536   32.499   1.0304 0.2286911E-01 1.403947 
1 1 1   -1   22    6 o   45.064   0.8416  2036.62   75.779  1993.33  104.490  2084.66  110.063   44.562   1.1724   45.566   1.2077 -1.004047 1.683200 
1 1 1   -1   22    7 o   29.103   0.9152  849.088   53.269  849.088   53.269   0.0000   0.0000   29.103   0.9152  ?   ?       ?      ? 
1 1 1   -1   22    8 o   8.8940   0.7169   80.396   12.572   87.698   16.948   71.460   18.748   9.3519   0.9061   8.4360   1.1112 0.9158955 1.433805 
1 1 1   -1   22    9 o   19.212   0.6299  372.648   23.990  392.868   32.420  348.179   35.665   19.796   0.8188   18.628   0.9573 1.168310 1.259720 
1 1 1   -1   22   10 f   54.304   0.9639  2967.14  104.630  2856.76  145.357  3085.83  150.728   53.256   1.3647   55.351   1.3616 -2.094925 1.927750 
1 1 1   -1   22   11 o   50.682   0.9303  2588.88   94.183  2643.85  130.844  2529.78  135.677   51.251   1.2765   50.113   1.3537 1.138058 1.860651 
1 1 1   -1   22   12 o   22.641   0.6638  520.620   29.701  579.461   40.674  453.406   43.472   24.036   0.8461   21.246   1.0230 2.789288 1.327617 
1 1 1   -1   22   13 o   18.431   0.9388  341.064   34.607   0.0000   0.0000  341.064   34.607  ?   ?    18.431   0.9388      ?      ? 
1 1 1   -1   22   14 o   12.475   0.9964  156.405   24.860   0.0000   0.0000  156.405   24.860  ?   ?    12.475   0.9964      ?      ? 
1 1 1   -1   22   15 o   21.235   0.6337  451.909   26.912   0.0000   0.0000  451.909   26.912  ?   ?    21.235   0.6337      ?      ? 
1 1 1   -1   22   16 o   31.759   0.6223  1017.41   37.441  1000.10   63.928  1026.44   46.193   31.529   1.0138   31.989   0.7220 -0.4599991 1.244615 
1 1 1   -1   22   17 o   39.612   0.6950  1588.80   52.124  1546.86   88.874  1610.79   64.355   39.171   1.1344   40.053   0.8034 -0.8820190 1.390099 
1 1 1   -1   22   18 f   17.923   0.5386  331.955   16.560  303.968   32.804  341.526   19.184   17.383   0.9436   18.464   0.5195 -1.081015 1.077132 
1 1 1   -1   22   19 o   52.802   0.7767  2786.31   72.056  2860.26  141.743  2760.54   83.674   53.172   1.3329   52.431   0.7979 0.7406883 1.553467 
1 1 1   -1   22   20 o   24.849   0.5656  634.042   24.413  592.112   47.719  648.907   28.413   24.252   0.9838   25.446   0.5583 -1.194265 1.131203 
1 1 1   -1   22   21 f   21.066   0.5578  460.770   20.331  416.212   39.608  476.710   23.690   20.325   0.9744   21.808   0.5432 -1.483391 1.115551 
1 1 1   -1   22   22 o   9.9331   0.6513   92.186   12.070  119.682   22.426   80.973   14.321   10.892   1.0295   8.9746   0.7979 1.917052 1.302501 
1 1 1   -1   22   23 o   11.166   0.6255  125.054   13.968   0.0000   0.0000  125.054   13.968  ?   ?    11.166   0.6255      ?      ? 
1 1 1   -1   22   24 o   23.454   0.5734  551.771   26.897   0.0000   0.0000  551.771   26.897  ?   ?    23.454   0.5734      ?      ? 
1 1 1   -1   22   25 o   24.305   0.5827  592.748   28.325   0.0000   0.0000  592.748   28.325  ?   ?    24.305   0.5827      ?      ? 
1 1 1   -1   22   26 o   17.706   0.6935  315.117   24.560   0.0000   0.0000  315.117   24.560  ?   ?    17.706   0.6935      ?      ? 
1 1 1   -1   22   27 o   20.511   0.6908  422.931   28.340   0.0000   0.0000  422.931   28.340  ?   ?    20.511   0.6908      ?      ? 
1 1 1   -1   22   28 o   16.313   1.1116  269.854   36.268   0.0000   0.0000  269.854   36.268  ?   ?    16.313   1.1116      ?      ? 
1 1 1   -1   22   29 o   6.0389   1.7818   38.532   22.996   0.0000   0.0000   38.532   22.996  ?   ?    6.0389   1.7818      ?      ? 
1 1 1   -1   22   30 f   19.880   1.0574  400.894   42.040   0.0000   0.0000  400.894   42.040  ?   ?    19.880   1.0574      ?      ? 
1 1 1   -1   22   31 o   14.182   0.9719  203.673   27.567   0.0000   0.0000  203.673   27.567  ?   ?    14.182   0.9719      ?      ? 
1 1 1   -1   22   32 o   5.7574   1.5861   35.496   18.847   0.0000   0.0000   35.496   18.847  ?   ?    5.7574   1.5861      ?      ? 
1 1 1   -1   22   33 o   11.934   1.0562  144.970   25.210   0.0000   0.0000  144.970   25.210  ?   ?    11.934   1.0562      ?      ? 
1 1 1   -1   22   34 o   17.298   0.6814  307.688   21.250  295.785   39.399  312.572   25.235   16.997   1.1590   17.600   0.7169 -0.6024551 1.362783 
1 1 1   -1   22   35 o   28.453   0.7424  818.574   42.244   0.0000   0.0000  818.574   42.244  ?   ?    28.453   0.7424      ?      ? 
1 1 1   -1   22   36 o   8.4194   0.9750   79.412   13.963   65.876   25.960   84.922   16.562   7.7127   1.7261   9.1261   0.9074 -1.413420 1.950034 
1 1 1   -1   22   37 o   12.099   0.7115  149.767   16.091  151.766   28.355  148.818   19.542   12.102   1.1714   12.096   0.8078 0.6921768E-02 1.422985 
1 1 1   -1   22   38 o   12.222   0.7329  159.741   16.449  139.508   28.671  169.669   20.083   11.539   1.2423   12.906   0.7781 -1.366142 1.465848 
1 1 1   -1   22   39 o   17.929   0.5223  327.180   18.724  335.987   26.882  318.882   26.094   18.163   0.7400   17.695   0.7373 0.4671650 1.044649 
1 1 1   -1   22   40 f   6.4440   0.9128   44.035   11.528   64.100   17.474   28.570   15.341   7.8200   1.1172   5.0681   1.4437 2.751909 1.825513 
1 1 1   -1   22   41 o   11.274   0.6010  131.893   13.480  121.634   19.521  141.245   18.637   10.830   0.9012   11.717   0.7953 -0.8868055 1.201958 
1 1 1   -1   22   42 o   7.8042   0.7576   64.611   11.802   69.515   17.335   60.374   16.112   8.0785   1.0729   7.5299   1.0699 0.5485539 1.515172 
1 1 1   -1   22   43 o   12.138   0.5842  153.328   14.173  160.412   20.517  146.862   19.601   12.406   0.8269   11.871   0.8256 0.5347643 1.168491 
1 1 1   -1   22   44 o   8.6123   0.7625   82.355   12.160  111.333   17.458   55.055   16.945   10.281   0.8491   6.9442   1.2668 3.336370 1.525042 
1 1 1   -1   22   45 o   4.0053   0.9796   15.967   10.294   29.207   15.292   4.9945   13.921   4.8944   1.4552   3.1162   1.3119 1.778241 1.959225 
1 1 1   -1   23    1 o   25.038   0.5299  624.534   22.616  621.254   25.887  635.112   46.482   24.913   0.5196   25.163   0.9236 -0.2499390 1.059729 
1 1 1   -1   23    2 o   38.393   0.6536  1495.03   42.817  1510.44   49.227  1447.13   86.775   38.836   0.6338   37.951   1.1433 0.8853149 1.307183 
1 1 1   -1   23    3 o   35.440   0.7309  1259.47   51.718  1236.93   70.808  1285.25   75.719   35.104   1.0086   35.776   1.0582 -0.6721878 1.461871 
1 1 1   -1   23    4 o   32.628   0.7110  1071.96   46.183  1108.42   63.032  1029.70   67.861   33.236   0.9482   32.021   1.0596 1.215530 1.421980 
1 1 1   -1   23    5 o   39.632   0.7810  1578.21   61.778  1579.13   84.686  1577.17   90.320   39.651   1.0679   39.614   1.1400 0.3683472E-01 1.562064 
1 1 1   -1   23    6 f   14.656   0.5971  214.159   17.384  205.366   23.086  225.674   26.418   14.312   0.8065   15.000   0.8806 -0.6872721 1.194130 
1 1 1   -1   23    7 o   32.787   0.7117  1079.26   46.534  1078.17   63.420  1080.53   68.489   32.774   0.9675   32.799   1.0441 -0.2573013E-01 1.423448 
1 1 1   -1   23    8 o   29.241   0.6885  862.550   40.003  902.880   54.386  815.013   59.047   29.997   0.9065   28.485   1.0365 1.511885 1.376979 
1 1 1   -1   23    9 o   42.380   0.8230  1807.74   69.633  1824.80   95.883  1788.70  101.292   42.600   1.1254   42.160   1.2013 0.4395866 1.646066 
1 1 1   -1   23   10 o   13.525   0.6304  183.005   16.989  177.220   22.903  190.081   25.331   13.290   0.8617   13.760   0.9204 -0.4704428 1.260852 
1 1 1   -1   23   11 o   41.205   0.8149  1710.59   67.026  1736.41   92.383  1681.89   97.394   41.543   1.1119   40.867   1.1916 0.6758995 1.629802 
1 1 1   -1   23   12 o   28.045   1.0034  790.764   56.282   0.0000   0.0000  790.764   56.282  ?   ?    28.045   1.0034      ?      ? 
1 1 1   -1   23   13 o   18.308   0.9385  336.885   34.363   0.0000   0.0000  336.885   34.363  ?   ?    18.308   0.9385      ?      ? 
1 1 1   -1   23   14 o   16.357   0.6495  268.244   21.249   0.0000   0.0000  268.244   21.249  ?   ?    16.357   0.6495      ?      ? 
1 1 1   -1   23   15 o   25.100   0.5649  630.314   26.731  639.592   46.468  625.726   32.680   25.221   0.9212   24.980   0.6541 0.2410412 1.129832 
1 1 1   -1   23   16 o   11.567   0.5499  121.854   11.759  168.267   22.423  104.251   13.810   12.939   0.8665   10.195   0.6773 2.744486 1.099800 
1 1 1   -1   23   17 o   24.103   0.5798  593.746   26.179  553.535   45.058  614.236   32.165   23.456   0.9605   24.750   0.6498 -1.293118 1.159631 
1 1 1   -1   23   18 o   10.103   0.5888   97.054   10.086  113.122   21.553   92.550   11.413   10.598   1.0168   9.6086   0.5939 0.9895353 1.177571 
1 1 1   -1   23   19 f   10.972   0.5726  114.402   10.584  133.462   22.831  109.185   11.944   11.509   0.9919   10.436   0.5723 1.072669 1.145184 
1 1 1   -1   23   20 o   3.5609   0.9379   9.1297   7.2615   11.833   17.352   8.5557   7.9953   4.0506   1.5437   3.0711   1.0655 0.9794724 1.875756 
1 1 1   -1   23   21 f   18.019   0.5604  337.005   17.291  305.336   34.242  347.844   20.032   17.408   0.9835   18.630   0.5376 -1.221199 1.120862 
1 1 1   -1   23   22 o   18.637   0.5462  350.662   17.863  345.842   34.873  352.376   20.799   18.527   0.9411   18.747   0.5547 -0.2198372 1.092445 
1 1 1   -1   23   23 o   4.0167   0.9458   4.8613   8.1955   34.225   18.821  -2.0093   9.1040   5.6948   1.5911   2.3386   1.0232 3.356250 1.891659 
1 1 1   -1   23   24 o   4.5711   0.8611   23.516   8.1499   12.782   14.243   28.741   9.9375   3.8901   1.4146   5.2522   0.9821 -1.362162 1.722132 
1 1 1   -1   23   25 o   36.586   0.6958  1388.00   47.625  1247.39   81.230  1461.66   58.789   35.064   1.1583   38.109   0.7713 -3.044788 1.391632 
1 1 1   -1   23   26 o   14.607   0.5143  214.706   14.996  213.252   21.852  216.001   20.618   14.558   0.7505   14.657   0.7034 -0.9907818E-01 1.028589 
1 1 1   -1   23   27 o   17.748   0.5000  318.439   17.640  282.021   25.176  353.558   24.723   16.739   0.7520   18.756   0.6590 -2.017202 0.9999202 
1 1 1   -1   23   28 o   15.082   0.5160  228.776   15.552  242.225   22.266  215.967   21.731   15.516   0.7175   14.648   0.7418 0.8681784 1.032028 
1 1 1   -1   23   29 o   22.165   0.6420  491.223   26.373  482.468   31.677  510.998   47.609   21.890   0.7235   22.440   1.0608 -0.5502243 1.284050 
1 1 1   -1   23   30 o   11.217   0.9349  128.759   20.962  123.019   29.363  134.726   29.936   10.959   1.3397   11.475   1.3043 -0.5167093 1.869797 
1 1 1   -1   23   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   23   32 o   12.820   1.0085  167.068   25.858   0.0000   0.0000  167.068   25.858  ?   ?    12.820   1.0085      ?      ? 
1 1 1   -1   23   33 o   19.294   0.9475  378.233   36.563   0.0000   0.0000  378.233   36.563  ?   ?    19.294   0.9475      ?      ? 
1 1 1   -1   23   34 f   17.602   0.7219  313.136   25.413   0.0000   0.0000  313.136   25.413  ?   ?    17.602   0.7219      ?      ? 
1 1 1   -1   23   35 o   17.115   0.7269  296.631   24.882   0.0000   0.0000  296.631   24.882  ?   ?    17.115   0.7269      ?      ? 
1 1 1   -1   23   36 o   12.600   0.7809  161.311   19.678   0.0000   0.0000  161.311   19.678  ?   ?    12.600   0.7809      ?      ? 
1 1 1   -1   23   37 o   18.255   0.7203  338.576   26.297   0.0000   0.0000  338.576   26.297  ?   ?    18.255   0.7203      ?      ? 
1 1 1   -1   23   38 o   4.2191   1.4192   18.258   14.161   0.0000   0.0000   18.258   14.161  ?   ?    4.2191   1.4192      ?      ? 
1 1 1   -1   23   39 o   6.1778   1.2449   41.651   14.850   0.0000   0.0000   41.651   14.850  ?   ?    6.1778   1.2449      ?      ? 
1 1 1   -1   23   40 o   10.369   0.7643  115.010   14.582  107.785   25.786  118.407   17.681   10.018   1.2870   10.720   0.8247 -0.7018719 1.528538 
1 1 1   -1   23   41 o   7.3130   0.8203   57.518   11.684   66.355   17.465   50.357   15.721   7.8798   1.1082   6.7462   1.2096 1.133637 1.640509 
1 1 1   -1   23   42 o   13.510   0.5571  188.775   15.006  210.736   21.851  169.172   20.644   14.265   0.7659   12.755   0.8092 1.509434 1.114201 
1 1 1   -1   23   43 o   6.9809   0.8263   54.208   11.220   52.568   16.528   55.609   15.280   6.7928   1.2631   7.1689   1.0657 -0.3760958 1.652585 
1 1 1   -1   23   44 o   7.3264   0.7874   59.339   11.473   56.324   16.805   61.971   15.701   7.1086   1.1820   7.5442   1.0406 -0.4356308 1.574843 
1 1 1   -1   24    1 o   9.9353   0.4983   98.816   9.9024   98.816   9.9024   0.0000   0.0000   9.9353   0.4983  ?   ?       ?      ? 
1 1 1   -1   24    2 o   15.990   0.4845  237.070   13.260  221.109   15.007  293.911   28.319   14.861   0.5049   17.118   0.8272 -2.256760 0.9690896 
1 1 1   -1   24    3 o   30.734   0.6836  943.771   41.912  881.088   56.850  1018.40   62.032   29.623   0.9596   31.845   0.9740 -2.222771 1.367255 
1 1 1   -1   24    4 o   32.378   0.7075  1052.54   45.650  1046.87   61.920  1059.29   67.567   32.288   0.9589   32.467   1.0405 -0.1789207 1.414985 
1 1 1   -1   24    5 o   38.080   0.7618  1453.98   57.914  1395.23   79.040  1522.08   85.100   37.255   1.0608   38.905   1.0937 -1.650246 1.523618 
1 1 1   -1   24    6 o   12.497   0.6141  157.715   15.142  163.193   20.048  150.438   23.105   12.756   0.7858   12.239   0.9439 0.5166998 1.228229 
1 1 1   -1   24    7 o   15.237   0.6203  236.227   18.582  254.419   24.737  212.672   28.149   15.926   0.7766   14.549   0.9674 1.377392 1.240569 
1 1 1   -1   24    8 o   36.907   0.7556  1368.54   55.665  1341.30   76.081  1399.93   81.660   36.518   1.0417   37.297   1.0947 -0.7783890 1.511143 
1 1 1   -1   24    9 o   34.841   0.7419  1222.87   51.530  1241.39   70.411  1201.51   75.616   35.135   1.0020   34.547   1.0944 0.5875168 1.483814 
1 1 1   -1   24   10 o   16.956   0.6207  289.069   20.913  291.345   28.095  286.241   31.318   17.035   0.8246   16.876   0.9279 0.1587334 1.241354 
1 1 1   -1   24   11 o   41.400   0.8150  1727.18   67.388  1715.86   92.730  1739.84   98.100   41.264   1.1236   41.535   1.1809 -0.2706871 1.630057 
1 1 1   -1   24   12 o   24.659   0.9731  611.749   47.990   0.0000   0.0000  611.749   47.990  ?   ?    24.659   0.9731      ?      ? 
1 1 1   -1   24   13 o   14.763   0.9512  219.284   28.086   0.0000   0.0000  219.284   28.086  ?   ?    14.763   0.9512      ?      ? 
1 1 1   -1   24   14 o   21.083   0.9544  447.204   40.244   0.0000   0.0000  447.204   40.244  ?   ?    21.083   0.9544      ?      ? 
1 1 1   -1   24   15 o   33.465   0.7594  1137.11   50.430  1249.84   69.676  1013.07   73.085   35.240   0.9886   31.690   1.1531 3.549688 1.518895 
1 1 1   -1   24   16 o   24.450   0.5691  608.704   26.008  577.208   45.158  624.335   31.814   23.950   0.9428   24.951   0.6375 -1.001122 1.138112 
1 1 1   -1   24   17 f   29.832   0.6095  903.985   34.235  868.415   58.802  922.224   42.107   29.353   1.0017   30.310   0.6946 -0.9577045 1.218921 
1 1 1   -1   24   18 o   24.256   0.5509  600.467   23.202  572.906   45.634  610.076   26.945   23.844   0.9569   24.669   0.5461 -0.8251419 1.101819 
1 1 1   -1   24   19 o   11.568   0.5734  131.018   11.440  141.429   23.435  127.761   13.108   11.847   0.9891   11.288   0.5806 0.5588017 1.146876 
1 1 1   -1   24   20 f   26.551   0.5664  718.016   26.237  689.296   51.317  728.179   30.528   26.152   0.9811   26.949   0.5664 -0.7977753 1.132894 
1 1 1   -1   24   21 o   11.601   0.5780  130.654   11.698  145.400   23.710  125.909   13.449   12.001   0.9878   11.201   0.6004 0.7997475 1.155954 
1 1 1   -1   24   22 o   14.844   0.5599  221.962   14.478  221.305   28.656  222.187   16.776   14.806   0.9677   14.882   0.5636 -0.7598972E-01 1.119896 
1 1 1   -1   24   23 o   16.699   0.4497  281.205   14.613  275.035   23.427  285.134   18.696   16.540   0.7082   16.858   0.5545 -0.3182812 0.8994535 
1 1 1   -1   24   24 o   17.181   0.5781  294.084   18.626  306.703   32.914  288.140   22.591   17.428   0.9443   16.933   0.6671 0.4944096 1.156151 
1 1 1   -1   24   25 o   30.886   0.5238  961.293   32.296  897.803   45.839  1023.88   45.510   29.864   0.7674   31.907   0.7132 -2.042322 1.047658 
1 1 1   -1   24   26 o   21.789   0.4904  479.396   21.282  440.475   30.609  515.817   29.610   20.923   0.7315   22.655   0.6535 -1.732918 0.9808697 
1 1 1   -1   24   27 o   24.586   0.4987  608.615   24.501  593.736   35.066  622.807   34.247   24.289   0.7219   24.884   0.6881 -0.5947590 0.9973046 
1 1 1   -1   24   28 o   20.261   0.4982  412.808   20.177  428.153   29.065  398.533   28.034   20.624   0.7046   19.898   0.7044 0.7261314 0.9963583 
1 1 1   -1   24   29 o   8.2929   0.9020   64.392   13.964   55.019   16.542   87.624   26.044   7.3527   1.1249   9.2332   1.4103 -1.880493 1.804019 
1 1 1   -1   24   30 o   5.7841   1.1700   34.968   13.466   34.014   16.160   37.137   24.360   5.6363   1.4310   5.9320   1.8515 -0.2956977 2.340030 
1 1 1   -1   24   31 o   22.646   0.6445  509.583   27.072  493.005   32.438  547.637   49.146   22.105   0.7337   23.187   1.0598 -1.081739 1.288953 
1 1 1   -1   24   32 o   10.242   0.7143  106.410   14.419  104.313   18.775  109.424   22.514   10.135   0.9263   10.350   1.0876 -0.2153330 1.428612 
1 1 1   -1   24   33 o   11.386   0.8415  135.102   18.594  126.241   29.554  140.908   23.923   11.029   1.3399   11.743   1.0186 -0.7138166 1.683092 
1 1 1   -1   24   34 o   18.547   0.7368  358.221   26.809  319.401   40.662  388.074   35.657   17.590   1.1558   19.503   0.9141 -1.913670 1.473632 
1 1 1   -1   24   35 o   39.039   0.7217  1560.62   53.499  1584.33   91.448  1548.28   65.964   39.099   1.1694   38.979   0.8462 0.1201439 1.443462 
1 1 1   -1   24   36 o   5.4030   1.1336   29.103   12.083   41.256   23.075   24.511   14.182   6.0509   1.7847   4.7551   1.3982 1.295746 2.267230 
1 1 1   -1   24   37 o   11.888   0.7181  146.118   15.696  146.444   28.384  145.975   18.839   11.818   1.2009   11.958   0.7877 -0.1398134 1.436197 
1 1 1   -1   24   38 o   20.207   0.7124  416.212   28.790   0.0000   0.0000  416.212   28.790  ?   ?    20.207   0.7124      ?      ? 
1 1 1   -1   24   39 o   9.9187   0.8609  101.616   17.079   0.0000   0.0000  101.616   17.079  ?   ?    9.9187   0.8609      ?      ? 
1 1 1   -1   24   40 f   14.828   0.7399  226.541   21.943   0.0000   0.0000  226.541   21.943  ?   ?    14.828   0.7399      ?      ? 
1 1 1   -1   24   41 f   3.3254   1.3080   8.6136   12.752   0.0000   0.0000   8.6136   12.752  ?   ?    3.3254   1.3080      ?      ? 
1 1 1   -1   24   42 o   7.8175   1.0051   65.495   15.715   0.0000   0.0000   65.495   15.715  ?   ?    7.8175   1.0051      ?      ? 
1 1 1   -1   24   43 o   4.7327   1.3916   26.703   14.048   0.0000   0.0000   26.703   14.048  ?   ?    4.7327   1.3916      ?      ? 
1 1 1   -1   24   44 o   4.2784   1.3731   21.881   13.315   0.0000   0.0000   21.881   13.315  ?   ?    4.2784   1.3731      ?      ? 
1 1 1   -1   25    1 o   2.0234   0.8342   1.1660   5.4586   1.1660   5.4586   0.0000   0.0000   2.0234   0.8342  ?   ?       ?      ? 
1 1 1   -1   25    2 o   23.908   0.5203  572.465   24.878  572.465   24.878   0.0000   0.0000   23.908   0.5203  ?   ?       ?      ? 
1 1 1   -1   25    3 o   17.126   0.8022  294.379   27.476  294.379   27.476   0.0000   0.0000   17.126   0.8022  ?   ?       ?      ? 
1 1 1   -1   25    4 o   18.852   0.8101  356.736   30.543  356.736   30.543   0.0000   0.0000   18.852   0.8101  ?   ?       ?      ? 
1 1 1   -1   25    5 o   22.884   0.8404  525.882   38.466  525.882   38.466   0.0000   0.0000   22.884   0.8404  ?   ?       ?      ? 
1 1 1   -1   25    6 o   22.179   0.8291  493.960   36.779  493.960   36.779   0.0000   0.0000   22.179   0.8291  ?   ?       ?      ? 
1 1 1   -1   25    7 o   33.569   0.9789  1133.59   65.721  1133.59   65.721   0.0000   0.0000   33.569   0.9789  ?   ?       ?      ? 
1 1 1   -1   25    8 o   22.163   0.6307  488.531   27.760  452.454   36.700  536.775   42.440   21.220   0.8647   23.106   0.9184 -1.885830 1.261422 
1 1 1   -1   25    9 o   17.041   0.6292  290.048   21.199  280.111   27.738  304.003   32.870   16.698   0.8306   17.384   0.9454 -0.6858387 1.258424 
1 1 1   -1   25   10 o   52.814   0.9475  2817.29   99.966  2645.74  138.111  3006.07  144.877   51.123   1.3508   54.504   1.3290 -3.380753 1.894972 
1 1 1   -1   25   11 f   16.445   0.6520  274.528   20.998  285.821   27.396  258.445   32.693   16.869   0.8120   16.021   1.0203 0.8483658 1.303985 
1 1 1   -1   25   12 f   15.120   0.9488  229.969   28.691   0.0000   0.0000  229.969   28.691  ?   ?    15.120   0.9488      ?      ? 
1 1 1   -1   25   13 o   24.680   0.9825  613.161   48.495   0.0000   0.0000  613.161   48.495  ?   ?    24.680   0.9825      ?      ? 
1 1 1   -1   25   14 o   35.931   1.0447  1301.73   75.070  1301.73   75.070   0.0000   0.0000   35.931   1.0447  ?   ?       ?      ? 
1 1 1   -1   25   15 o   20.786   0.8877  434.856   36.905  434.856   36.905   0.0000   0.0000   20.786   0.8877  ?   ?       ?      ? 
1 1 1   -1   25   16 o   18.454   0.6434  343.301   23.717  361.139   33.402  325.161   33.683   18.942   0.8817   17.966   0.9374 0.9758644 1.286883 
1 1 1   -1   25   17 o   47.058   0.7136  2213.90   58.931  2269.88  116.101  2194.48   68.397   47.368   1.2255   46.748   0.7315 0.6199036 1.427247 
1 1 1   -1   25   18 o   11.531   0.5557  128.158   10.651  143.648   23.211  124.027   11.988   11.938   0.9721   11.123   0.5388 0.8151398 1.111475 
1 1 1   -1   25   19 o   13.128   0.5723  180.609   12.671  160.047   25.486  187.360   14.604   12.588   1.0123   13.669   0.5342 -1.080976 1.144613 
1 1 1   -1   25   20 o   10.896   0.5695  107.118   10.879  146.193   22.764   95.551   12.385   12.037   0.9456   9.7551   0.6348 2.281417 1.138923 
1 1 1   -1   25   21 o   5.6222   0.7644   33.111   7.7153   31.347   14.022   33.877   9.2398   5.4434   1.3049   5.8010   0.7964 -0.3576136 1.528746 
1 1 1   -1   25   22 o   33.912   0.6230  1174.68   36.880  1129.00   72.045  1190.90   42.932   33.388   1.0789   34.436   0.6234 -1.047707 1.246029 
1 1 1   -1   25   23 o   15.697   0.4888  251.738   15.083  217.736   22.481  279.576   20.341   14.708   0.7642   16.686   0.6095 -1.977932 0.9775469 
1 1 1   -1   25   24 o   32.026   0.5280  1032.17   33.820  1039.37   48.104  1025.12   47.557   32.136   0.7484   31.916   0.7450 0.2200928 1.056051 
1 1 1   -1   25   25 o   18.109   0.4883  332.834   17.523  295.723   25.563  365.725   24.066   17.140   0.7457   19.079   0.6307 -1.938868 0.9766663 
1 1 1   -1   25   26 o   14.978   0.5076  230.075   14.918  190.946   21.967  263.568   20.323   13.762   0.7981   16.193   0.6275 -2.431874 1.015261 
1 1 1   -1   25   27 o   28.547   0.5157  823.687   29.319  744.185   41.759  900.975   41.174   27.173   0.7684   29.922   0.6880 -2.748999 1.031420 
1 1 1   -1   25   28 o   14.539   0.5178  211.921   15.001  226.191   22.398  200.312   20.202   14.978   0.7477   14.100   0.7164 0.8781004 1.035501 
1 1 1   -1   25   29 o   18.295   0.5010  337.979   18.274  328.644   26.702  346.203   25.062   18.051   0.7396   18.540   0.6759 -0.4890213 1.001930 
1 1 1   -1   25   30 o   28.011   0.6555  793.775   34.275  789.644   41.561  802.559   60.601   27.969   0.7430   28.052   1.0802 -0.8254814E-01 1.311020 
1 1 1   -1   25   31 o   10.167   0.7895  101.831   15.477   91.983   19.117  120.564   26.366   9.5016   1.0060   10.832   1.2171 -1.330088 1.579038 
1 1 1   -1   25   32 o   20.055   1.0872  412.653   43.608  412.653   43.608   0.0000   0.0000   20.055   1.0872  ?   ?       ?      ? 
1 1 1   -1   25   33 o   6.2216   1.0700   47.386   15.016   8.8739   25.743   67.246   18.487   4.3721   1.8078   8.0710   1.1452 -3.698873 2.140056 
1 1 1   -1   25   34 o   3.6515   1.1064   1.8162   13.462   3.6389   24.237   1.0030   16.189   4.0334   1.7160   3.2695   1.3970 0.7639358 2.212765 
1 1 1   -1   25   35 o   4.2060   1.0336   17.313   11.589  -1.2149   20.526   25.984   14.042   3.5310   1.5409   4.8811   1.3780 -1.350042 2.067171 
1 1 1   -1   25   36 o   5.8327   1.0761   38.078   12.182   36.516   21.482   38.818   14.790   5.7002   1.7316   5.9653   1.2782 -0.2651420 2.152238 
1 1 1   -1   25   37 o   14.877   0.5353  225.892   15.895  230.883   23.309  221.555   21.732   15.022   0.7758   14.731   0.7376 0.2905416 1.070516 
1 1 1   -1   25   38 o   11.525   0.5854  136.450   13.469  144.458   19.797  129.548   18.378   11.836   0.8363   11.215   0.8194 0.6205997 1.170821 
1 1 1   -1   25   39 o   10.199   0.6196  108.222   12.599  111.430   18.681  105.545   17.065   10.324   0.9047   10.075   0.8469 0.2491779 1.239272 
1 1 1   -1   25   40 o   4.0501   0.8956   15.936   9.8375  -3.6271   14.771   31.530   13.188   2.8280   1.2666   5.2723   1.2665 -2.444268 1.791200 
1 1 1   -1   25   41 o   5.3445   0.9451   32.257   10.323   46.155   15.646   21.545   13.737   6.3552   1.2753   4.3337   1.3950 2.021554 1.890112 
1 1 1   -1   25   42 o   7.9418   0.7303   69.118   11.440   61.953   16.968   75.088   15.489   7.4983   1.1315   8.3853   0.9236 -0.8870568 1.460548 
1 1 1   -1   25   43 o   6.8127   0.8267   52.761   10.961   52.410   16.248   53.054   14.848   6.6982   1.2591   6.9273   1.0717 -0.2291393 1.653455 
1 1 1   -1   26    1 o   31.909   0.5845  1008.60   31.905  995.607   36.517  1050.53   65.589   31.518   0.5793   32.301   1.0153 -0.7827415 1.168932 
1 1 1   -1   26    2 o   17.485   0.4986  291.019   14.828  277.922   16.806  337.046   31.505   16.657   0.5045   18.313   0.8602 -1.656601 0.9971895 
1 1 1   -1   26    3 o   11.059   0.6582  124.440   14.256  130.974   18.665  115.292   22.085   11.419   0.8173   10.699   1.0321 0.7196169 1.316498 
1 1 1   -1   26    4 o   9.1405   0.8973   84.002   16.404   84.002   16.404   0.0000   0.0000   9.1405   0.8973  ?   ?       ?      ? 
1 1 1   -1   26    5 o   33.552   0.9793  1132.99   65.718  1132.99   65.718   0.0000   0.0000   33.552   0.9793  ?   ?       ?      ? 
1 1 1   -1   26    6 o   27.173   0.8952  742.276   48.650  742.276   48.650   0.0000   0.0000   27.173   0.8952  ?   ?       ?      ? 
1 1 1   -1   26    7 o   2.3398   1.0434  -4.0263   9.9076  -4.0263   9.9076   0.0000   0.0000   2.3398   1.0434  ?   ?       ?      ? 
1 1 1   -1   26    8 f   18.106   0.8081  329.259   29.264  329.259   29.264   0.0000   0.0000   18.106   0.8081  ?   ?       ?      ? 
1 1 1   -1   26    9 o   31.606   0.9584  1005.25   60.585  1005.25   60.585   0.0000   0.0000   31.606   0.9584  ?   ?       ?      ? 
1 1 1   -1   26   10 o   10.006   0.8865  100.692   17.740  100.692   17.740   0.0000   0.0000   10.006   0.8865  ?   ?       ?      ? 
1 1 1   -1   26   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   26   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   26   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   26   14 o   14.402   0.8720  208.662   25.117  208.662   25.117   0.0000   0.0000   14.402   0.8720  ?   ?       ?      ? 
1 1 1   -1   26   15 o   17.831   0.8763  319.855   31.250  319.855   31.250   0.0000   0.0000   17.831   0.8763  ?   ?       ?      ? 
1 1 1   -1   26   16 f   21.609   0.9090  470.427   39.287  470.427   39.287   0.0000   0.0000   21.609   0.9090  ?   ?       ?      ? 
1 1 1   -1   26   17 o   11.757   0.6075  132.768   13.679  161.803   23.796  118.439   16.717   12.664   0.9395   10.851   0.7703 1.813511 1.214921 
1 1 1   -1   26   18 o   17.282   0.5229  299.091   15.438  302.781   31.578  297.932   17.697   17.327   0.9112   17.238   0.5133 0.8981514E-01 1.045846 
1 1 1   -1   26   19 o   8.0919   0.5509   64.708   8.3630   69.326   14.860   62.568   10.117   8.2910   0.8961   7.8928   0.6409 0.3981671 1.101744 
1 1 1   -1   26   20 o   25.059   0.5569  639.490   24.369  617.129   47.639  647.414   28.360   24.717   0.9637   25.401   0.5583 -0.6842575 1.113721 
1 1 1   -1   26   21 o   12.892   0.4947  167.491   12.604  164.534   19.278  169.698   16.657   12.787   0.7538   12.997   0.6408 -0.2104301 0.9893968 
1 1 1   -1   26   22 o   15.025   0.4853  227.406   14.499  222.641   21.583  231.325   19.573   14.876   0.7254   15.173   0.6450 -0.2968578 0.9706783 
1 1 1   -1   26   23 o   10.142   0.5525  105.727   10.879   93.544   17.010  114.160   14.152   9.6279   0.8834   10.657   0.6640 -1.029167 1.105086 
1 1 1   -1   26   24 o   20.503   0.4815  422.056   19.718  436.889   28.801  408.971   27.051   20.839   0.6910   20.166   0.6707 0.6733265 0.9630042 
1 1 1   -1   26   25 o   17.819   0.4888  321.332   17.290  301.631   25.579  337.906   23.461   17.305   0.7391   18.332   0.6399 -1.027563 0.9775867 
1 1 1   -1   26   26 o   11.934   0.5387  144.009   12.684  140.731   19.486  146.420   16.708   11.807   0.8252   12.060   0.6927 -0.2530022 1.077379 
1 1 1   -1   26   27 o   28.155   0.5131  799.836   28.867  776.479   41.297  822.153   40.367   27.747   0.7442   28.563   0.7066 -0.8163147 1.026204 
1 1 1   -1   26   28 o   16.342   0.5048  269.187   16.442  270.078   24.309  268.436   22.322   16.361   0.7429   16.322   0.6838 0.3875923E-01 1.009698 
1 1 1   -1   26   29 o   7.7704   0.7662   65.379   10.922   51.151   17.340   74.737   14.062   6.9465   1.2958   8.5944   0.8181 -1.647918 1.532441 
1 1 1   -1   26   30 o   4.2566   1.0838   15.924   12.317   23.362   15.921   4.8369   19.437   4.7448   1.4992   3.7683   1.5656 0.9765093 2.167594 
1 1 1   -1   26   31 o   13.583   0.7009  191.778   17.936  198.689   22.196  178.777   30.445   13.995   0.7930   13.170   1.1558 0.8248377 1.401719 
1 1 1   -1   26   32 o   18.591   0.7656  355.587   28.456  366.681   40.919  345.199   39.598   18.871   1.0842   18.311   1.0812 0.5597019 1.531182 
1 1 1   -1   26   33 o   7.0418   1.1294   52.052   15.196   69.423   25.212   42.141   19.044   7.9120   1.6468   6.1716   1.5461 1.740329 2.258870 
1 1 1   -1   26   34 o   11.311   0.7949  134.331   17.760  122.402   26.480  144.085   23.943   10.809   1.2249   11.812   1.0135 -1.003441 1.589840 
1 1 1   -1   26   35 f   6.2217   1.1430   44.232   14.229   39.911   22.715   47.023   18.254   5.9275   1.7762   6.5158   1.4392 -0.5882807 2.286023 
1 1 1   -1   26   36 o   9.8446   0.7872  104.860   14.272   92.330   24.745  111.107   17.471   9.2914   1.3316   10.398   0.8401 -1.106502 1.574481 
1 1 1   -1   26   37 o   6.1907   1.0807   43.101   12.852   41.283   15.921   46.501   21.773   6.0772   1.3454   6.3042   1.6917 -0.2269940 2.161431 
1 1 1   -1   26   38 o   7.7893   0.8915   63.671   13.402   57.346   16.589   75.560   22.742   7.3136   1.1341   8.2650   1.3758 -0.9514399 1.782992 
1 1 1   -1   26   39 o   8.7252   0.6700   80.162   11.646   81.317   17.298   79.205   15.750   8.7636   0.9869   8.6868   0.9065 0.7680321E-01 1.340096 
1 1 1   -1   26   40 o   6.6684   0.8273   48.655   10.687   60.320   16.072   39.408   14.310   7.4667   1.0762   5.8701   1.2568 1.596577 1.654622 
1 1 1   -1   26   41 o   9.0925   0.6755   87.662   12.170  105.917   18.192   72.876   16.372   9.9666   0.9126   8.2184   0.9961 1.748150 1.350946 
1 1 1   -1   26   42 o   3.5246   0.8379   2.0738   9.3581   31.415   14.309 -19.8562   12.370   5.0849   1.3743   1.9643   0.9591 3.120553 1.675846 
1 1 1   -1   27    1 o   62.278   0.8639  3830.46   93.409  3743.05  107.466  4100.58  188.911   61.014   0.8807   63.543   1.4865 -2.528919 1.727780 
1 1 1   -1   27    2 o   14.891   0.5020  210.494   12.529  201.231   14.114  244.929   27.214   14.173   0.4979   15.608   0.8718 -1.434949 1.003969 
1 1 1   -1   27    3 o   29.312   0.6834  862.200   39.908  834.885   53.782  895.666   59.530   28.804   0.9336   29.820   0.9981 -1.016706 1.366716 
1 1 1   -1   27    4 o   9.6854   0.6967   94.801   13.242   96.204   17.222   92.770   20.713   9.7804   0.8804   9.5904   1.0799 0.1899567 1.393310 
1 1 1   -1   27    5 o   6.1162   0.9226   38.737   10.807   35.929   14.037   42.825   16.936   5.8521   1.2379   6.3803   1.3683 -0.5281777 1.845187 
1 1 1   -1   27    6 o   17.956   0.6260  323.255   22.237  316.823   29.231  332.091   34.262   17.752   0.8233   18.160   0.9433 -0.4076786 1.252074 
1 1 1   -1   27    7 o   31.081   0.6981  967.460   43.225  906.093   58.066  1043.73   64.736   29.987   0.9682   32.174   1.0060 -2.187389 1.396232 
1 1 1   -1   27    8 o   23.400   0.6413  545.857   29.796  508.270   39.388  596.146   45.559   22.473   0.8763   24.327   0.9364 -1.854244 1.282511 
1 1 1   -1   27    9 o   27.247   0.6684  741.251   36.237  682.963   48.356  815.903   54.725   26.039   0.9285   28.454   0.9617 -2.414268 1.336763 
1 1 1   -1   27   10 o   10.830   0.8782  118.030   19.022  118.030   19.022   0.0000   0.0000   10.830   0.8782  ?   ?       ?      ? 
1 1 1   -1   27   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   27   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   27   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   27   14 o   13.534   0.8937  184.614   24.191  184.614   24.191   0.0000   0.0000   13.534   0.8937  ?   ?       ?      ? 
1 1 1   -1   27   15 o   19.652   0.8729  389.179   34.309  389.179   34.309   0.0000   0.0000   19.652   0.8729  ?   ?       ?      ? 
1 1 1   -1   27   16 o   17.970   0.9030  325.637   32.452  325.637   32.452   0.0000   0.0000   17.970   0.9030  ?   ?       ?      ? 
1 1 1   -1   27   17 o   9.6912   1.1231   95.195   21.768   95.195   21.768   0.0000   0.0000   9.6912   1.1231  ?   ?       ?      ? 
1 1 1   -1   27   18 o   4.1061   0.9239   14.670   6.3459   18.980   18.042   14.062   6.7790   4.5498   1.5994   3.6623   0.9252 0.8874447 1.847712 
1 1 1   -1   27   19 o   5.6422   0.7213   30.681   7.4532   38.887   13.618   27.171   8.9055   6.0930   1.1599   5.1913   0.8577 0.9017100 1.442553 
1 1 1   -1   27   20 o   29.856   0.5056  896.813   30.163  891.402   43.476  901.835   41.882   29.766   0.7303   29.947   0.6993 -0.1812496 1.011107 
1 1 1   -1   27   21 o   27.133   0.4935  739.702   26.767  763.381   38.603  717.776   37.147   27.550   0.7006   26.716   0.6952 0.8344555 0.9870047 
1 1 1   -1   27   22 o   26.967   0.4946  731.807   26.658  727.557   38.374  735.771   37.061   26.888   0.7136   27.046   0.6851 -0.1579857 0.9892351 
1 1 1   -1   27   23 o   14.305   0.4906  204.814   13.977  217.888   20.953  194.333   18.761   14.712   0.7121   13.899   0.6749 0.8132105 0.9811286 
1 1 1   -1   27   24 o   17.398   0.4882  303.646   16.928  316.383   25.206  293.182   22.846   17.726   0.7110   17.071   0.6692 0.6556740 0.9763639 
1 1 1   -1   27   25 o   32.006   0.5296  1032.94   33.898  1038.02   48.405  1028.06   47.486   32.081   0.7544   31.930   0.7436 0.1505299 1.059281 
1 1 1   -1   27   26 o   11.429   0.5512  131.829   12.385  132.181   19.389  131.586   16.098   11.432   0.8480   11.426   0.7044 0.5815506E-02 1.102415 
1 1 1   -1   27   27 o   10.403   0.5793  110.156   11.805  105.737   18.467  113.210   15.351   10.212   0.9042   10.593   0.7246 -0.3807554 1.158676 
1 1 1   -1   27   28 o   10.975   0.5696  121.234   12.348  125.910   19.176  117.923   16.138   11.145   0.8603   10.804   0.7469 0.3414230 1.139251 
1 1 1   -1   27   29 o   11.970   0.5544  146.768   13.054  134.596   19.856  156.033   17.324   11.511   0.8625   12.428   0.6970 -0.9162931 1.108872 
1 1 1   -1   27   30 o   20.326   0.5015  418.727   20.331  409.182   29.662  427.184   27.921   20.098   0.7379   20.555   0.6792 -0.4575996 1.002914 
1 1 1   -1   27   31 o   15.067   0.7913  235.312   23.728  222.303   34.663  246.782   32.548   14.646   1.1834   15.489   1.0507 -0.8429308 1.582505 
1 1 1   -1   27   32 o   8.7054   1.0376   82.898   17.297   72.864   25.978   90.890   23.184   8.0890   1.6614   9.3218   1.2436 -1.232781 2.075215 
1 1 1   -1   27   33 o   12.333   1.2206  159.435   30.107  159.435   30.107   0.0000   0.0000   12.333   1.2206  ?   ?       ?      ? 
1 1 1   -1   27   34 o   14.553   0.7082  218.165   20.549  235.257   30.541  204.028   27.776   15.064   1.0137   14.041   0.9891 1.023532 1.416302 
1 1 1   -1   27   35 o   4.6559   1.1256   18.882   12.816   37.201   21.234   8.3857   16.074   5.6981   1.7195   3.6136   1.4528 2.084428 2.251102 
1 1 1   -1   27   36 f   21.295   0.6035  460.798   24.406  495.934   42.258  443.214   29.896   21.791   0.9696   20.800   0.7186 0.9903164 1.206920 
1 1 1   -1   27   37 f   6.2641   0.8613   41.721   10.476   60.405   16.286   28.535   13.682   7.5260   1.0820   5.0021   1.3404 2.523866 1.722617 
1 1 1   -1   27   38 o   10.522   0.6070  115.680   12.751  116.255   18.604  115.172   17.510   10.534   0.8831   10.511   0.8329 0.2273655E-01 1.213932 
1 1 1   -1   27   39 o   3.3554   0.8567  -0.2344   9.4248   26.203   14.378 -20.1518   12.480   4.7214   1.4127   1.9895   0.9696 2.731817 1.713452 
1 1 1   -1   27   40 o   5.1107   0.9425   31.833   10.149   20.686   15.200   40.798   13.632   4.2375   1.4693   5.9839   1.1810 -1.746359 1.885075 
1 1 1   -1   27   41 o   6.9815   0.8461   57.395   11.113   44.970   16.762   67.141   14.845   6.0842   1.4057   7.8787   0.9421 -1.794509 1.692225 
1 1 1   -1   28    1 o   9.2633   0.5561   83.729   7.8093   82.429   8.5619   90.163   19.048   9.0707   0.4720   9.4559   1.0072 -0.3851871 1.112269 
1 1 1   -1   28    2 o   14.321   0.5142  196.763   12.595  188.780   14.327  223.939   26.433   13.724   0.5219   14.917   0.8860 -1.192274 1.028330 
1 1 1   -1   28    3 o   19.534   0.5844  395.441   20.558  412.300   24.561  355.996   37.570   20.275   0.6057   18.792   0.9996 1.483051 1.168813 
1 1 1   -1   28    4 o   28.215   0.5950  783.500   31.226  755.691   37.468  846.751   56.505   27.439   0.6827   28.990   0.9746 -1.550957 1.189914 
1 1 1   -1   28    5 o   14.884   0.6311  221.917   18.539  216.940   24.204  228.981   28.836   14.690   0.8238   15.079   0.9562 -0.3884325 1.262124 
1 1 1   -1   28    6 o   8.2816   0.7627   68.376   12.480   64.240   16.234   74.353   19.514   7.9831   1.0167   8.5800   1.1372 -0.5968385 1.525430 
1 1 1   -1   28    7 o   23.031   0.6480  530.869   29.633  509.952   39.284  558.484   45.139   22.515   0.8724   23.547   0.9585 -1.032431 1.296072 
1 1 1   -1   28    8 o   20.157   0.6299  404.978   25.118  383.470   32.829  435.343   39.007   19.525   0.8407   20.789   0.9382 -1.263777 1.259753 
1 1 1   -1   28    9 o   15.802   0.6322  246.679   19.675  225.607   25.311  278.858   31.278   14.972   0.8453   16.632   0.9403 -1.660681 1.264362 
1 1 1   -1   28   10 o   9.3526   0.7480   87.443   13.590   84.432   17.147   92.528   22.286   9.1495   0.9370   9.5558   1.1661 -0.4062881 1.495948 
1 1 1   -1   28   11 o   8.7435   1.2804   77.714   22.390   0.0000   0.0000   77.714   22.390  ?   ?    8.7435   1.2804      ?      ? 
1 1 1   -1   28   12 o   11.255   1.1549  128.384   25.996   0.0000   0.0000  128.384   25.996  ?   ?    11.255   1.1549      ?      ? 
1 1 1   -1   28   13 o   18.409   0.8534  341.473   31.423  341.473   31.423   0.0000   0.0000   18.409   0.8534  ?   ?       ?      ? 
1 1 1   -1   28   14 o   19.850   0.8682  397.200   34.466  397.200   34.466   0.0000   0.0000   19.850   0.8682  ?   ?       ?      ? 
1 1 1   -1   28   15 o   14.229   0.9056  204.296   25.774  204.296   25.774   0.0000   0.0000   14.229   0.9056  ?   ?       ?      ? 
1 1 1   -1   28   16 o   14.837   0.6854  221.279   20.339  221.279   20.339   0.0000   0.0000   14.837   0.6854  ?   ?       ?      ? 
1 1 1   -1   28   17 o   10.486   0.8002  110.752   16.783  110.752   16.783   0.0000   0.0000   10.486   0.8002  ?   ?       ?      ? 
1 1 1   -1   28   18 f   21.739   0.6808  475.126   29.599  475.126   29.599   0.0000   0.0000   21.739   0.6808  ?   ?       ?      ? 
1 1 1   -1   28   19 o   5.7182   0.7044   26.782   7.1970   56.208   14.207   16.623   8.3473   7.4573   0.9525   3.9791   1.0380 3.478185 1.408828 
1 1 1   -1   28   20 o   28.902   0.4965  839.345   28.673  867.308   41.669  814.198   39.515   29.357   0.7097   28.448   0.6945 0.9092636 0.9929836 
1 1 1   -1   28   21 o   18.065   0.4684  330.149   16.767  312.244   25.075  344.630   22.551   17.611   0.7119   18.519   0.6089 -0.9074078 0.9367499 
1 1 1   -1   28   22 o   33.991   0.5371  1164.06   36.504  1178.17   52.341  1150.71   50.936   34.189   0.7655   33.792   0.7537 0.3967133 1.074222 
1 1 1   -1   28   23 o   11.329   0.5630  137.366   11.980   98.994   18.700  164.082   15.603   9.8838   0.9460   12.774   0.6107 -2.890147 1.126016 
1 1 1   -1   28   24 o   39.409   0.5796  1569.27   45.678  1601.14   64.956  1538.09   64.247   39.807   0.8159   39.012   0.8234 0.7954521 1.159193 
1 1 1   -1   28   25 f   13.936   0.5087  195.454   14.074  199.391   21.337  192.422   18.724   14.053   0.7591   13.819   0.6775 0.2344360 1.017489 
1 1 1   -1   28   26 o   5.5642   0.8726   35.112   9.2409   23.697   15.955   40.875   11.336   4.7803   1.4994   6.3481   0.8929 -1.567811 1.745120 
1 1 1   -1   28   27 o   8.0239   0.6722   65.489   10.377   65.684   17.199   65.377   13.012   8.0140   1.0731   8.0338   0.8098 -0.1974487E-01 1.344343 
1 1 1   -1   28   28 o   11.777   0.5478  139.307   12.769  149.342   19.773  132.127   16.725   12.129   0.8151   11.425   0.7320 0.7038212 1.095534 
1 1 1   -1   28   29 o   18.196   0.4978  333.169   18.054  372.976   26.659  299.450   24.536   19.197   0.6943   17.196   0.7134 2.001678 0.9955463 
1 1 1   -1   28   30 o   8.2437   0.6710   70.234   10.787   66.684   17.018   72.619   13.946   8.0440   1.0578   8.4434   0.8258 -0.3993788 1.341991 
1 1 1   -1   28   31 f   4.3927   1.5871   18.390   17.886   0.0000   0.0000   18.390   17.886  ?   ?    4.3927   1.5871      ?      ? 
1 1 1   -1   28   32 o   11.019   1.1676  126.930   25.731   0.0000   0.0000  126.930   25.731  ?   ?    11.019   1.1676      ?      ? 
1 1 1   -1   28   33 o   7.9833   1.0774   71.183   16.636   62.403   24.825   78.340   22.413   7.3823   1.7143   8.5844   1.3055 -1.202074 2.154737 
1 1 1   -1   28   34 o   3.4322   1.0200   3.3369   11.603   9.1179   18.779  -0.2331   14.757   3.8344   1.5600   3.0300   1.3145 0.8043957 2.040020 
1 1 1   -1   28   35 o   7.5676   0.9820   63.856   14.331   62.033   21.953   65.210   18.918   7.3435   1.5437   7.7916   1.2140 -0.4481254 1.963919 
1 1 1   -1   28   36 o   4.2837   1.0319   19.620   11.012   26.816   15.148   11.555   16.036   4.8316   1.4510   3.7358   1.4676 1.095838 2.063819 
1 1 1   -1   28   37 o   3.2945   0.8861   7.8257   8.9598  -4.8885   14.089   16.459   11.610   2.7006   1.2209   3.8885   1.2845 -1.187917 1.772140 
1 1 1   -1   28   38 o   7.9369   0.7322   68.258   11.537   64.663   17.060   71.288   15.660   7.7017   1.1075   8.1721   0.9582 -0.4703579 1.464480 
1 1 1   -1   28   39 o   9.4794   0.6636   95.775   12.543  105.381   18.563   87.705   17.015   9.9159   0.9360   9.0430   0.9408 0.8728380 1.327129 
1 1 1   -1   29    1 o   27.789   0.4873  773.984   27.082  773.984   27.082   0.0000   0.0000   27.789   0.4873  ?   ?       ?      ? 
1 1 1   -1   29    2 o   18.876   0.6221  357.641   23.484  357.641   23.484   0.0000   0.0000   18.876   0.6221  ?   ?       ?      ? 
1 1 1   -1   29    3 o   33.385   0.7283  1120.39   48.631  1120.39   48.631   0.0000   0.0000   33.385   0.7283  ?   ?       ?      ? 
1 1 1   -1   29    4 o   36.475   0.7564  1338.03   55.179  1338.03   55.179   0.0000   0.0000   36.475   0.7564  ?   ?       ?      ? 
1 1 1   -1   29    5 o   37.160   0.6911  1396.80   47.534  1401.26   57.330  1386.97   85.025   37.323   0.7680   36.996   1.1491 0.3261681 1.382141 
1 1 1   -1   29    6 o   14.107   0.5855  200.180   15.004  199.890   17.818  200.886   27.819   14.110   0.6314   14.104   0.9862 0.5590439E-02 1.170996 
1 1 1   -1   29    7 o   2.7780   0.8488  -0.2146   8.0828   2.3086   9.4841  -6.9115   15.451   2.6765   1.1010   2.8796   1.2922 -0.2031600 1.697640 
1 1 1   -1   29    8 o   16.210   0.5670  255.630   16.888  242.986   20.003  287.011   31.512   15.555   0.6430   16.866   0.9342 -1.310896 1.134085 
1 1 1   -1   29    9 o   14.812   0.5679  211.499   15.414  198.666   18.181  244.300   29.066   14.064   0.6463   15.559   0.9341 -1.495003 1.135886 
1 1 1   -1   29   10 o   3.1832   0.9677  -2.4707   11.368   5.0116   16.297  -9.5625   15.866   3.5491   1.4497   2.8173   1.2823 0.7318540 1.935416 
1 1 1   -1   29   11 o   8.1191   0.9452   68.843   14.757   82.907   20.930   54.937   20.811   9.0396   1.1577   7.1986   1.4944 1.840980 1.890328 
1 1 1   -1   29   12 o   16.864   0.9832  287.413   33.161  287.413   33.161   0.0000   0.0000   16.864   0.9832  ?   ?       ?      ? 
1 1 1   -1   29   13 o   9.0258   0.9991   82.368   18.035   82.368   18.035   0.0000   0.0000   9.0258   0.9991  ?   ?       ?      ? 
1 1 1   -1   29   14 o   19.930   0.8710  400.617   34.717  400.617   34.717   0.0000   0.0000   19.930   0.8710  ?   ?       ?      ? 
1 1 1   -1   29   15 o   31.738   1.0082  1019.06   63.995  1019.06   63.995   0.0000   0.0000   31.738   1.0082  ?   ?       ?      ? 
1 1 1   -1   29   16 o   5.7196   1.2073   34.483   13.377   34.483   13.377   0.0000   0.0000   5.7196   1.2073  ?   ?       ?      ? 
1 1 1   -1   29   17 o   24.756   0.6867  616.370   34.002  616.370   34.002   0.0000   0.0000   24.756   0.6867  ?   ?       ?      ? 
1 1 1   -1   29   18 o   18.984   0.6817  362.547   25.883  362.547   25.883   0.0000   0.0000   18.984   0.6817  ?   ?       ?      ? 
1 1 1   -1   29   19 o   20.473   0.6906  421.806   28.276  421.806   28.276   0.0000   0.0000   20.473   0.6906  ?   ?       ?      ? 
1 1 1   -1   29   20 o   11.788   0.4926  141.426   11.079  134.601   18.469  145.262   13.848   11.551   0.7995   12.025   0.5758 -0.4739876 0.9852163 
1 1 1   -1   29   21 o   6.7467   0.6573   42.401   8.2912   56.904   15.395   36.476   9.8401   7.4841   1.0285   6.0093   0.8187 1.474810 1.314608 
1 1 1   -1   29   22 o   20.043   0.4717  402.383   18.840  429.001   28.156  380.805   25.352   20.637   0.6822   19.449   0.6517 1.187611 0.9434562 
1 1 1   -1   29   23 o   6.3395   0.7219   38.551   8.6949   48.448   15.468   33.980   10.513   6.8891   1.1227   5.7899   0.9079 1.099151 1.443829 
1 1 1   -1   29   24 o   16.637   0.4917  283.359   16.082  250.307   24.183  309.566   21.534   15.739   0.7683   17.536   0.6140 -1.797046 0.9834638 
1 1 1   -1   29   25 o   7.2512   0.7157   53.506   10.040   54.058   16.451   53.178   12.675   7.2633   1.1325   7.2391   0.8754 0.2422142E-01 1.431407 
1 1 1   -1   29   26 o   14.219   0.5074  203.063   14.344  217.198   21.739  192.162   19.090   14.649   0.7420   13.789   0.6922 0.8593111 1.014765 
1 1 1   -1   29   27 o   13.551   0.5216  182.904   13.961  229.277   21.186  147.308   18.561   15.051   0.7038   12.050   0.7702 3.001052 1.043292 
1 1 1   -1   29   28 o   12.923   0.5296  172.940   13.355  149.320   20.365  190.761   17.689   12.108   0.8410   13.737   0.6438 -1.629196 1.059121 
1 1 1   -1   29   29 o   11.092   0.5608  126.791   12.159  117.671   18.933  133.194   15.863   10.724   0.8827   11.460   0.6921 -0.7354412 1.121688 
1 1 1   -1   29   30 o   8.9049   0.8048   74.957   12.369   98.596   26.264   68.218   14.022   9.6466   1.3613   8.1633   0.8588 1.483293 1.609569 
1 1 1   -1   29   31 o   7.8476   0.9200   66.723   11.774   64.984   24.196   67.262   13.477   7.5912   1.6415   8.1040   0.8315 -0.5127959 1.840057 
1 1 1   -1   29   32 o   17.194   0.7600  307.919   26.093  330.591   38.146  287.984   35.771   17.788   1.0722   16.599   1.0775 1.189322 1.520081 
1 1 1   -1   29   33 o   2.8201   0.9106  -9.5533   11.754 -22.1871   18.616  -1.1769   15.158   2.6239   1.2549   3.0164   1.3200 -0.3924720 1.821297 
1 1 1   -1   29   34 o   3.8767   1.5667   10.958   18.797   10.958   18.797   0.0000   0.0000   3.8767   1.5667  ?   ?       ?      ? 
1 1 1   -1   29   35 o   2.4866   0.8332 -15.9342   10.445  -7.7762   17.363 -20.5596   13.074   2.9110   1.3313   2.0621   1.0021 0.8489587 1.666314 
1 1 1   -1   29   36 o   10.425   0.6751  114.100   13.984  106.605   18.539  123.993   21.300   10.051   0.9223   10.799   0.9862 -0.7481794 1.350272 
1 1 1   -1   29   37 o   5.2095   0.9351   29.903   9.8560   44.726   15.739   20.342   12.641   6.2121   1.3082   4.2069   1.3366 2.005201 1.870213 
1 1 1   -1   29   38 o   12.369   0.5593  159.758   13.765  174.894   20.797  147.959   18.362   12.873   0.8078   11.866   0.7737 1.006925 1.118577 
1 1 1   -1   30    1 o   7.0768   0.5269   50.230   7.4580   50.230   7.4580   0.0000   0.0000   7.0768   0.5269  ?   ?       ?      ? 
1 1 1   -1   30    2 o   27.875   0.6823  780.889   38.037  780.889   38.037   0.0000   0.0000   27.875   0.6823  ?   ?       ?      ? 
1 1 1   -1   30    3 o   8.2072   0.7256   67.740   11.910   67.740   11.910   0.0000   0.0000   8.2072   0.7256  ?   ?       ?      ? 
1 1 1   -1   30    4 o   13.853   0.6278  192.730   17.395  192.730   17.395   0.0000   0.0000   13.853   0.6278  ?   ?       ?      ? 
1 1 1   -1   30    5 o   8.6345   0.7348   74.994   12.689   74.994   12.689   0.0000   0.0000   8.6345   0.7348  ?   ?       ?      ? 
1 1 1   -1   30    6 o   18.842   0.6277  356.569   23.657  356.569   23.657   0.0000   0.0000   18.842   0.6277  ?   ?       ?      ? 
1 1 1   -1   30    7 o   19.531   0.6323  383.153   24.700  383.153   24.700   0.0000   0.0000   19.531   0.6323  ?   ?       ?      ? 
1 1 1   -1   30    8 o   14.565   0.6445  213.104   18.774  213.104   18.774   0.0000   0.0000   14.565   0.6445  ?   ?       ?      ? 
1 1 1   -1   30    9 o   41.554   0.8175  1739.61   67.943  1739.61   67.943   0.0000   0.0000   41.554   0.8175  ?   ?       ?      ? 
1 1 1   -1   30   10 o   14.781   1.0094  220.992   29.840  220.992   29.840   0.0000   0.0000   14.781   1.0094  ?   ?       ?      ? 
1 1 1   -1   30   11 o   25.651   1.0086  665.616   51.743  665.616   51.743   0.0000   0.0000   25.651   1.0086  ?   ?       ?      ? 
1 1 1   -1   30   12 o   18.954   0.9919  363.356   37.601  363.356   37.601   0.0000   0.0000   18.954   0.9919  ?   ?       ?      ? 
1 1 1   -1   30   13 o   5.1643   1.4339   28.138   15.336   28.138   15.336   0.0000   0.0000   5.1643   1.4339  ?   ?       ?      ? 
1 1 1   -1   30   14 o   6.5875   1.2985   45.753   16.499   45.753   16.499   0.0000   0.0000   6.5875   1.2985  ?   ?       ?      ? 
1 1 1   -1   30   15 o   30.726   1.0183  956.759   62.576  956.759   62.576   0.0000   0.0000   30.726   1.0183  ?   ?       ?      ? 
1 1 1   -1   30   16 o   11.277   0.8211  128.312   18.519  128.312   18.519   0.0000   0.0000   11.277   0.8211  ?   ?       ?      ? 
1 1 1   -1   30   17 o   18.140   0.6782  331.095   24.605  331.095   24.605   0.0000   0.0000   18.140   0.6782  ?   ?       ?      ? 
1 1 1   -1   30   18 o   20.208   0.6832  411.124   27.612  411.124   27.612   0.0000   0.0000   20.208   0.6832  ?   ?       ?      ? 
1 1 1   -1   30   19 o   11.276   0.8055  128.414   18.164  128.414   18.164   0.0000   0.0000   11.276   0.8055  ?   ?       ?      ? 
1 1 1   -1   30   20 o   14.390   0.7355  208.849   21.167  208.849   21.167   0.0000   0.0000   14.390   0.7355  ?   ?       ?      ? 
1 1 1   -1   30   21 o   5.8631   0.7835   42.369   7.3277   24.374   15.021   47.990   8.3944   4.8200   1.4443   6.9061   0.6077 -2.086166 1.566985 
1 1 1   -1   30   22 o   20.352   0.5538  424.884   22.059  454.724   29.035  384.146   33.926   21.236   0.6836   19.468   0.8713 1.767719 1.107503 
1 1 1   -1   30   23 o   12.249   0.5106  149.882   12.204  158.997   19.788  144.286   15.503   12.534   0.7893   11.964   0.6479 0.5707884 1.021223 
1 1 1   -1   30   24 o   7.9446   0.6224   62.703   9.5709   70.028   16.002   58.622   11.943   8.2839   0.9658   7.6052   0.7852 0.6786833 1.244705 
1 1 1   -1   30   25 o   12.662   0.5085  162.840   12.661  159.451   19.684  165.231   16.535   12.535   0.7852   12.790   0.6464 -0.2553196 1.017015 
1 1 1   -1   30   26 o   8.1122   0.6509   65.588   10.381   76.311   16.648   58.765   13.279   8.6330   0.9642   7.5915   0.8746 1.041481 1.301788 
1 1 1   -1   30   27 o   13.948   0.5161  196.714   14.320  204.974   21.560  190.192   19.156   14.201   0.7591   13.696   0.6993 0.5048819 1.032151 
1 1 1   -1   30   28 o   15.682   0.5076  252.911   15.700  226.592   23.436  274.340   21.146   14.908   0.7860   16.456   0.6425 -1.548021 1.015174 
1 1 1   -1   30   29 o   20.146   0.4914  412.364   19.766  414.222   28.815  410.712   27.165   20.180   0.7139   20.112   0.6753 0.6783676E-01 0.9827447 
1 1 1   -1   30   30 o   18.335   0.6332  344.636   20.842  349.548   39.379  342.725   24.564   18.309   1.0754   18.361   0.6689 -0.5289078E-01 1.266475 
1 1 1   -1   30   31 o   13.857   0.6557  188.966   16.105  220.887   32.075  178.206   18.623   14.500   1.1061   13.214   0.7046 1.285336 1.311460 
1 1 1   -1   30   32 o   9.7456   0.7256   90.536   12.590  121.331   25.528   80.639   14.472   10.653   1.1982   8.8383   0.8187 1.814525 1.451165 
1 1 1   -1   30   33 o   11.779   0.7949  149.013   18.674  138.898   26.666  158.747   26.159   11.350   1.1747   12.209   1.0713 -0.8586397 1.589873 
1 1 1   -1   30   34 o   2.9404   0.9348  -4.4198   11.550 -11.4525   18.221   0.3043   14.934   2.8581   1.3272   3.0227   1.3168 -0.1646111 1.869632 
1 1 1   -1   30   35 o   8.3452   0.7609   75.034   12.667   72.816   17.212   77.655   18.710   8.2281   1.0459   8.4623   1.1055 -0.2342396 1.521869 
1 1 1   -1   30   36 o   7.7428   0.7874   65.073   12.132   57.477   16.330   74.432   18.125   7.2339   1.1287   8.2517   1.0982 -1.017828 1.574857 
1 1 1   -1   30   37 o   3.0215   0.9167   2.1896   10.130   8.3816   14.496  -3.7201   14.162   3.3411   1.3663   2.7019   1.2225 0.6391795 1.833372 
1 1 1   -1   31    1 o   22.903   0.4669  525.825   21.385  525.825   21.385   0.0000   0.0000   22.903   0.4669  ?   ?       ?      ? 
1 1 1   -1   31    2 o   23.374   0.6546  548.992   30.599  548.992   30.599   0.0000   0.0000   23.374   0.6546  ?   ?       ?      ? 
1 1 1   -1   31    3 o   8.5983   0.7231   74.370   12.435   74.370   12.435   0.0000   0.0000   8.5983   0.7231  ?   ?       ?      ? 
1 1 1   -1   31    4 o   31.732   0.7149  1012.81   45.373  1012.81   45.373   0.0000   0.0000   31.732   0.7149  ?   ?       ?      ? 
1 1 1   -1   31    5 o   12.692   0.6461  161.869   16.400  161.869   16.400   0.0000   0.0000   12.692   0.6461  ?   ?       ?      ? 
1 1 1   -1   31    6 o   2.6695   1.0995   2.2642   9.4724   2.2642   9.4724   0.0000   0.0000   2.6695   1.0995  ?   ?       ?      ? 
1 1 1   -1   31    7 o   26.111   0.6733  685.369   35.162  685.369   35.162   0.0000   0.0000   26.111   0.6733  ?   ?       ?      ? 
1 1 1   -1   31    8 o   10.137   0.7205  103.379   14.607  103.379   14.607   0.0000   0.0000   10.137   0.7205  ?   ?       ?      ? 
1 1 1   -1   31    9 o   35.773   0.7584  1288.50   54.258  1288.50   54.258   0.0000   0.0000   35.773   0.7584  ?   ?       ?      ? 
1 1 1   -1   31   10 o   25.858   1.0155  677.140   52.519  677.140   52.519   0.0000   0.0000   25.858   1.0155  ?   ?       ?      ? 
1 1 1   -1   31   11 o   19.871   0.9864  399.814   39.203  399.814   39.203   0.0000   0.0000   19.871   0.9864  ?   ?       ?      ? 
1 1 1   -1   31   12 o   8.1990   1.3299   68.792   21.808   68.792   21.808   0.0000   0.0000   8.1990   1.3299  ?   ?       ?      ? 
1 1 1   -1   31   13 o   17.609   0.8558  313.086   30.139  313.086   30.139   0.0000   0.0000   17.609   0.8558  ?   ?       ?      ? 
1 1 1   -1   31   14 o   18.573   0.9839  349.500   36.550  349.500   36.550   0.0000   0.0000   18.573   0.9839  ?   ?       ?      ? 
1 1 1   -1   31   15 o   19.838   0.7034  396.342   27.908  396.342   27.908   0.0000   0.0000   19.838   0.7034  ?   ?       ?      ? 
1 1 1   -1   31   16 o   16.654   0.7264  279.612   24.197  279.612   24.197   0.0000   0.0000   16.654   0.7264  ?   ?       ?      ? 
1 1 1   -1   31   17 o   30.078   0.7402  912.465   44.530  912.465   44.530   0.0000   0.0000   30.078   0.7402  ?   ?       ?      ? 
1 1 1   -1   31   18 f   26.819   0.7096  725.182   38.061  725.182   38.061   0.0000   0.0000   26.819   0.7096  ?   ?       ?      ? 
1 1 1   -1   31   19 o   9.4202   0.8867   89.945   16.706   89.945   16.706   0.0000   0.0000   9.4202   0.8867  ?   ?       ?      ? 
1 1 1   -1   31   20 o   21.679   0.9440  477.624   40.930  477.624   40.930   0.0000   0.0000   21.679   0.9440  ?   ?       ?      ? 
1 1 1   -1   31   21 o   18.730   0.6995  354.193   26.203  354.193   26.203   0.0000   0.0000   18.730   0.6995  ?   ?       ?      ? 
1 1 1   -1   31   22 o   6.3994   0.8389   44.608   10.185   34.623   15.594   52.037   13.450   5.6556   1.3888   7.1433   0.9414 -1.487717 1.677776 
1 1 1   -1   31   23 o   8.6276   0.5908   75.825   9.4403   75.328   16.853   76.052   11.396   8.5796   0.9822   8.6756   0.6568 -0.9599209E-01 1.181526 
1 1 1   -1   31   24 o   22.999   0.4786  533.681   21.951  553.816   32.537  516.859   29.739   23.388   0.6956   22.609   0.6577 0.7791061 0.9572669 
1 1 1   -1   31   25 o   7.3596   0.6799   50.942   9.5108   71.794   17.015   41.466   11.470   8.3521   1.0186   6.3672   0.9007 1.984945 1.359715 
1 1 1   -1   31   26 o   17.767   0.4855  318.786   17.115  332.180   26.097  308.680   22.671   18.079   0.7217   17.455   0.6494 0.6246147 0.9709108 
1 1 1   -1   31   27 o   27.314   0.5085  757.369   27.753  792.819   40.357  725.560   38.228   27.917   0.7228   26.711   0.7156 1.205921 1.017089 
1 1 1   -1   31   28 o   18.343   0.4905  344.674   17.843  318.401   26.338  366.959   24.257   17.668   0.7454   19.017   0.6378 -1.349463 0.9809790 
1 1 1   -1   31   29 o   19.820   0.4907  400.746   19.404  394.409   28.312  406.359   26.648   19.658   0.7201   19.982   0.6668 -0.3244476 0.9814123 
1 1 1   -1   31   30 o   9.4461   0.7967   92.906   13.053   97.180   26.085   91.478   15.076   9.4623   1.3784   9.4300   0.7993 0.3228092E-01 1.593387 
1 1 1   -1   31   31 o   7.0603   1.0085   62.167   11.847   44.394   24.077   67.844   13.608   6.0371   1.8330   8.0835   0.8417 -2.046430 2.017042 
1 1 1   -1   31   32 o   14.278   0.6279  209.236   16.494  223.630   30.243  203.142   19.677   14.503   1.0427   14.054   0.7001 0.4489698 1.255873 
1 1 1   -1   31   33 o   4.8655   1.1445   27.631   12.935   27.709   20.001   27.575   16.959   4.8766   1.6857   4.8544   1.5487 0.2224588E-01 2.289090 
1 1 1   -1   31   34 o   7.0867   1.0692   60.610   14.650   54.712   21.713   65.539   19.850   6.6550   1.6415   7.5185   1.3706 -0.8635349 2.138480 
1 1 1   -1   31   35 o   7.4080   0.9227   63.633   12.871   65.845   16.457   60.147   20.657   7.7710   1.0589   7.0450   1.5113 0.7259278 1.845357 
1 1 1   -1   31   36 o   4.1097   0.9985   18.945   10.535   28.354   14.787   9.2444   15.015   4.8059   1.4314   3.4136   1.3926 1.392340 1.997073 
1 1 1   -1   32    1 o   18.509   0.5334  343.809   19.745  343.809   19.745   0.0000   0.0000   18.509   0.5334  ?   ?       ?      ? 
1 1 1   -1   32    2 f   13.062   0.6448  171.497   16.844  171.497   16.844   0.0000   0.0000   13.062   0.6448  ?   ?       ?      ? 
1 1 1   -1   32    3 o   15.802   0.6304  250.960   19.924  250.960   19.924   0.0000   0.0000   15.802   0.6304  ?   ?       ?      ? 
1 1 1   -1   32    4 o   6.1637   0.8913   38.379   10.987   38.379   10.987   0.0000   0.0000   6.1637   0.8913  ?   ?       ?      ? 
1 1 1   -1   32    5 o   19.373   0.6341  377.285   24.571  377.285   24.571   0.0000   0.0000   19.373   0.6341  ?   ?       ?      ? 
1 1 1   -1   32    6 o   8.4388   0.7673   71.765   12.951   71.765   12.951   0.0000   0.0000   8.4388   0.7673  ?   ?       ?      ? 
1 1 1   -1   32    7 o   15.915   0.6438  254.674   20.490  254.674   20.490   0.0000   0.0000   15.915   0.6438  ?   ?       ?      ? 
1 1 1   -1   32    8 o   15.458   0.6462  240.266   19.976  240.266   19.976   0.0000   0.0000   15.458   0.6462  ?   ?       ?      ? 
1 1 1   -1   32    9 o   15.004   0.6626  226.449   19.884  226.449   19.884   0.0000   0.0000   15.004   0.6626  ?   ?       ?      ? 
1 1 1   -1   32   10 o   22.875   0.9995  530.447   45.729  530.447   45.729   0.0000   0.0000   22.875   0.9995  ?   ?       ?      ? 
1 1 1   -1   32   11 o   13.504   1.0470  185.230   28.277  185.230   28.277   0.0000   0.0000   13.504   1.0470  ?   ?       ?      ? 
1 1 1   -1   32   12 o   11.908   0.8985  143.540   21.399  143.540   21.399   0.0000   0.0000   11.908   0.8985  ?   ?       ?      ? 
1 1 1   -1   32   13 o   24.601   0.9005  612.839   44.305  612.839   44.305   0.0000   0.0000   24.601   0.9005  ?   ?       ?      ? 
1 1 1   -1   32   14 o   18.121   0.9766  333.329   35.394  333.329   35.394   0.0000   0.0000   18.121   0.9766  ?   ?       ?      ? 
1 1 1   -1   32   15 o   4.3983   1.4601   19.192   14.993   19.192   14.993   0.0000   0.0000   4.3983   1.4601  ?   ?       ?      ? 
1 1 1   -1   32   16 o   24.388   0.7136  599.996   34.808  599.996   34.808   0.0000   0.0000   24.388   0.7136  ?   ?       ?      ? 
1 1 1   -1   32   17 o   41.127   0.8399  1712.95   69.084  1712.95   69.084   0.0000   0.0000   41.127   0.8399  ?   ?       ?      ? 
1 1 1   -1   32   18 o   11.515   0.8610  134.484   19.829  134.484   19.829   0.0000   0.0000   11.515   0.8610  ?   ?       ?      ? 
1 1 1   -1   32   19 o   25.296   0.7084  646.701   35.838  646.701   35.838   0.0000   0.0000   25.296   0.7084  ?   ?       ?      ? 
1 1 1   -1   32   20 o   21.543   0.6948  469.290   29.936  469.290   29.936   0.0000   0.0000   21.543   0.6948  ?   ?       ?      ? 
1 1 1   -1   32   21 o   8.1286   0.9832   67.651   15.984   67.651   15.984   0.0000   0.0000   8.1286   0.9832  ?   ?       ?      ? 
1 1 1   -1   32   22 o   10.114   0.8733  104.327   17.664  104.327   17.664   0.0000   0.0000   10.114   0.8733  ?   ?       ?      ? 
1 1 1   -1   32   23 o   12.592   0.6612  172.290   15.622  211.933   20.651  119.257   23.886   14.453   0.7145   10.732   1.1129 3.720864 1.322468 
1 1 1   -1   32   24 o   19.448   0.4698  378.406   18.142  427.308   27.763  341.966   23.966   20.525   0.6763   18.370   0.6523 2.154602 0.9396408 
1 1 1   -1   32   25 o   12.769   0.4998  159.570   12.498  198.160   20.362  136.246   15.830   13.955   0.7295   11.584   0.6833 2.371408 0.9995623 
1 1 1   -1   32   26 o   19.750   0.4797  394.107   18.853  419.112   28.413  374.441   25.198   20.296   0.7000   19.204   0.6561 1.092005 0.9593918 
1 1 1   -1   32   27 o   9.0998   0.6019   87.574   10.324   77.153   17.193   93.451   12.911   8.6174   0.9976   9.5823   0.6737 -0.9648323 1.203741 
1 1 1   -1   32   28 o   18.272   0.4839  338.333   17.596  363.539   26.539  318.561   23.506   18.865   0.7034   17.679   0.6648 1.185658 0.9678301 
1 1 1   -1   32   29 o   17.390   0.6383  317.743   19.686  308.748   37.413  321.187   23.150   17.052   1.0970   17.729   0.6529 -0.6764812 1.276588 
1 1 1   -1   32   30 o   11.965   0.6991  149.253   14.664  155.133   28.803  147.195   17.038   11.970   1.2032   11.960   0.7123 0.9539604E-02 1.398194 
1 1 1   -1   32   31 o   13.523   0.6999  200.061   16.385  179.748   31.470  207.615   19.192   12.833   1.2262   14.213   0.6751 -1.380413 1.399760 
1 1 1   -1   32   32 o   9.8883   0.7241  100.154   13.168  117.413   24.599   93.221   15.590   10.342   1.1893   9.4350   0.8262 0.9066591 1.448102 
1 1 1   -1   32   33 o   6.7482   0.9814   56.133   11.661   45.601   21.995   60.251   13.753   5.9718   1.7371   7.5247   0.9139 -1.552913 1.962843 
1 1 1   -1   32   34 f   3.3860   1.0295   5.1510   12.561   4.8106   18.373   5.4497   17.213   3.4082   1.4726   3.3639   1.4390 0.4431057E-01 2.058981 
1 1 1   -1   33    1 o   4.7262   0.6559   22.471   6.1995   22.471   6.1995   0.0000   0.0000   4.7262   0.6559  ?   ?       ?      ? 
1 1 1   -1   33    2 o   20.752   0.6485  433.206   26.916  433.206   26.916   0.0000   0.0000   20.752   0.6485  ?   ?       ?      ? 
1 1 1   -1   33    3 o   14.916   0.6408  223.774   19.117  223.774   19.117   0.0000   0.0000   14.916   0.6408  ?   ?       ?      ? 
1 1 1   -1   33    4 o   13.280   0.6499  177.441   17.261  177.441   17.261   0.0000   0.0000   13.280   0.6499  ?   ?       ?      ? 
1 1 1   -1   33    5 o   19.899   0.6412  398.380   25.517  398.380   25.517   0.0000   0.0000   19.899   0.6412  ?   ?       ?      ? 
1 1 1   -1   33    6 o   15.552   0.6458  243.372   20.087  243.372   20.087   0.0000   0.0000   15.552   0.6458  ?   ?       ?      ? 
1 1 1   -1   33    7 o   5.0614   1.1641   27.161   11.538   27.161   11.538   0.0000   0.0000   5.0614   1.1641  ?   ?       ?      ? 
1 1 1   -1   33    8 o   14.073   0.6704  199.444   18.870  199.444   18.870   0.0000   0.0000   14.073   0.6704  ?   ?       ?      ? 
1 1 1   -1   33    9 o   13.422   1.0485  183.263   28.145  183.263   28.145   0.0000   0.0000   13.422   1.0485  ?   ?       ?      ? 
1 1 1   -1   33   10 o   12.373   1.0782  155.942   26.681  155.942   26.681   0.0000   0.0000   12.373   1.0782  ?   ?       ?      ? 
1 1 1   -1   33   11 o   2.7120   1.2638 -14.8462   16.755 -14.8462   16.755   0.0000   0.0000   2.7120   1.2638  ?   ?       ?      ? 
1 1 1   -1   33   12 o   16.159   0.8543  264.375   27.609  264.375   27.609   0.0000   0.0000   16.159   0.8543  ?   ?       ?      ? 
1 1 1   -1   33   13 o   6.4462   1.2950   44.199   16.116   44.199   16.116   0.0000   0.0000   6.4462   1.2950  ?   ?       ?      ? 
1 1 1   -1   33   14 o   8.6716   1.3936   77.879   24.170   77.879   24.170   0.0000   0.0000   8.6716   1.3936  ?   ?       ?      ? 
1 1 1   -1   33   15 o   4.3154   1.4624   18.282   15.037   18.282   15.037   0.0000   0.0000   4.3154   1.4624  ?   ?       ?      ? 
1 1 1   -1   33   16 o   5.7453   1.3873   35.658   15.761   35.658   15.761   0.0000   0.0000   5.7453   1.3873  ?   ?       ?      ? 
1 1 1   -1   33   17 o   12.088   0.8383  148.491   20.268  148.491   20.268   0.0000   0.0000   12.088   0.8383  ?   ?       ?      ? 
1 1 1   -1   33   18 o   9.2627   1.0047   87.905   18.613   87.905   18.613   0.0000   0.0000   9.2627   1.0047  ?   ?       ?      ? 
1 1 1   -1   33   19 o   9.7281   0.9419   96.778   18.326   96.778   18.326   0.0000   0.0000   9.7281   0.9419  ?   ?       ?      ? 
1 1 1   -1   33   20 o   10.129   0.9343  105.018   18.926  105.018   18.926   0.0000   0.0000   10.129   0.9343  ?   ?       ?      ? 
1 1 1   -1   33   21 o   8.9636   0.9424   82.480   16.895   82.480   16.895   0.0000   0.0000   8.9636   0.9424  ?   ?       ?      ? 
1 1 1   -1   33   22 o   10.463   0.8528  112.003   17.846  112.003   17.846   0.0000   0.0000   10.463   0.8528  ?   ?       ?      ? 
1 1 1   -1   33   23 o   12.689   0.7792  164.282   19.775  164.282   19.775   0.0000   0.0000   12.689   0.7792  ?   ?       ?      ? 
1 1 1   -1   33   24 f   13.942   0.7610  198.437   21.219  198.437   21.219   0.0000   0.0000   13.942   0.7610  ?   ?       ?      ? 
1 1 1   -1   33   25 o   9.9229   0.5309   92.575   10.103  135.180   17.480   71.205   12.380   11.497   0.7602   8.3487   0.7414 3.148298 1.061870 
1 1 1   -1   33   26 o   11.723   0.5072  134.212   11.592  170.656   19.197  113.296   14.543   12.910   0.7435   10.536   0.6901 2.374027 1.014434 
1 1 1   -1   33   27 o   13.988   0.4915  196.134   13.585  229.471   21.327  173.371   17.623   14.958   0.7129   13.018   0.6769 1.940429 0.9830245 
1 1 1   -1   33   28 o   8.8507   0.5951   80.449   10.183   85.570   16.894   77.527   12.762   9.0287   0.9355   8.6726   0.7358 0.3561306 1.190223 
1 1 1   -1   33   29 o   5.0195   1.0390   26.297   8.9612   33.243   22.561   24.996   9.7645   5.2772   1.7913   4.7619   1.0532 0.5152502 2.077972 
1 1 1   -1   33   30 o   14.913   0.6546  230.209   16.962  244.907   33.955  225.322   19.579   15.028   1.1297   14.798   0.6615 0.2302742 1.309138 
1 1 1   -1   33   31 o   9.8960   0.7181   93.836   12.618  133.057   25.893   81.621   14.450   10.977   1.1794   8.8152   0.8196 2.161617 1.436229 
1 1 1   -1   33   32 o   7.6718   0.9200   67.557   11.686   67.355   23.416   67.623   13.485   7.3493   1.6353   7.9943   0.8434 -0.6450667 1.839945 
1 1 1   -1   33   33 o   3.1515   0.9517   4.4086   9.4028   8.2172   18.707   3.1211   10.877   3.5656   1.5119   2.7374   1.1564 0.8281353 1.903435 
1 1 1   -1   34    1 o   6.6584   0.8511   44.856   11.334   44.856   11.334   0.0000   0.0000   6.6584   0.8511  ?   ?       ?      ? 
1 1 1   -1   34    2 o   17.739   0.6485  316.841   23.006  316.841   23.006   0.0000   0.0000   17.739   0.6485  ?   ?       ?      ? 
1 1 1   -1   34    3 o   23.526   0.6671  557.509   31.387  557.509   31.387   0.0000   0.0000   23.526   0.6671  ?   ?       ?      ? 
1 1 1   -1   34    4 o   6.6338   0.8693   44.559   11.533   44.559   11.533   0.0000   0.0000   6.6338   0.8693  ?   ?       ?      ? 
1 1 1   -1   34    5 o   7.8114   0.8003   61.676   12.503   61.676   12.503   0.0000   0.0000   7.8114   0.8003  ?   ?       ?      ? 
1 1 1   -1   34    6 o   20.895   0.6498  439.740   27.155  439.740   27.155   0.0000   0.0000   20.895   0.6498  ?   ?       ?      ? 
1 1 1   -1   34    7 o   6.7138   0.9204   45.742   12.359   45.742   12.359   0.0000   0.0000   6.7138   0.9204  ?   ?       ?      ? 
1 1 1   -1   34    8 o   8.4664   0.8185   72.536   13.859   72.536   13.859   0.0000   0.0000   8.4664   0.8185  ?   ?       ?      ? 
1 1 1   -1   34    9 o   10.030   1.1666  103.105   23.403  103.105   23.403   0.0000   0.0000   10.030   1.1666  ?   ?       ?      ? 
1 1 1   -1   34   10 f   18.392   1.0115  344.763   37.205  344.763   37.205   0.0000   0.0000   18.392   1.0115  ?   ?       ?      ? 
1 1 1   -1   34   11 o   10.049   1.2025  103.858   24.168  103.858   24.168   0.0000   0.0000   10.049   1.2025  ?   ?       ?      ? 
1 1 1   -1   34   12 o   7.6432   1.1356   60.008   17.360   60.008   17.360   0.0000   0.0000   7.6432   1.1356  ?   ?       ?      ? 
1 1 1   -1   34   13 o   8.7678   1.0922   78.938   19.153   78.938   19.153   0.0000   0.0000   8.7678   1.0922  ?   ?       ?      ? 
1 1 1   -1   34   14 o   26.276   0.9764  706.008   51.310  706.008   51.310   0.0000   0.0000   26.276   0.9764  ?   ?       ?      ? 
1 1 1   -1   34   15 o   28.578   0.7324  827.530   41.859  827.530   41.859   0.0000   0.0000   28.578   0.7324  ?   ?       ?      ? 
1 1 1   -1   34   16 o   13.755   0.7693  192.085   21.165  192.085   21.165   0.0000   0.0000   13.755   0.7693  ?   ?       ?      ? 
1 1 1   -1   34   17 o   12.267   0.8077  153.146   19.818  153.146   19.818   0.0000   0.0000   12.267   0.8077  ?   ?       ?      ? 
1 1 1   -1   34   18 o   14.389   0.7669  210.638   22.070  210.638   22.070   0.0000   0.0000   14.389   0.7669  ?   ?       ?      ? 
1 1 1   -1   34   19 o   10.984   0.8880  123.638   19.509  123.638   19.509   0.0000   0.0000   10.984   0.8880  ?   ?       ?      ? 
1 1 1   -1   34   20 o   7.4582   1.1762   58.129   17.545   58.129   17.545   0.0000   0.0000   7.4582   1.1762  ?   ?       ?      ? 
1 1 1   -1   34   21 o   12.378   0.8524  157.047   21.100  157.047   21.100   0.0000   0.0000   12.378   0.8524  ?   ?       ?      ? 
1 1 1   -1   34   22 f   11.899   0.8416  145.294   20.028  145.294   20.028   0.0000   0.0000   11.899   0.8416  ?   ?       ?      ? 
1 1 1   -1   34   23 o   8.0228   1.0004   66.958   16.053   66.958   16.053   0.0000   0.0000   8.0228   1.0004  ?   ?       ?      ? 
1 1 1   -1   34   24 o   8.7012   0.9254   78.576   16.104   78.576   16.104   0.0000   0.0000   8.7012   0.9254  ?   ?       ?      ? 
1 1 1   -1   34   25 o   4.2501   1.4306   19.453   14.389   19.453   14.389   0.0000   0.0000   4.2501   1.4306  ?   ?       ?      ? 
1 1 1   -1   34   26 o   8.9621   0.6282   82.780   11.175   98.096   16.882   70.835   14.909   9.6977   0.8704   8.2266   0.9062 1.471179 1.256477 
1 1 1   -1   34   27 o   4.6960   0.8177   26.412   7.2327   17.577   14.536   29.319   8.3381   4.0735   1.4353   5.3184   0.7839 -1.244872 1.635409 
1 1 1   -1   34   28 o   5.9786   0.9606   32.800   8.8778   57.369   22.372   28.209   9.6718   6.8782   1.6479   5.0789   0.9877 1.799375 1.921281 
1 1 1   -1   34   29 o   6.4481   0.9830   51.425   9.9592   42.310   23.190   53.486   11.028   5.7376   1.8089   7.1586   0.7703 -1.420920 1.966091 
1 1 1   -1   34   30 o   4.9767   1.0020   29.126   9.0830   28.392   21.145   29.292   10.058   4.8200   1.7275   5.1334   1.0157 -0.3134060 2.003981 
1 1 1   -1   34   31 o   3.0160   0.8983   5.5026   7.5823   2.4903   18.429   6.1164   8.3189   3.2993   1.4493   2.7326   1.0617 0.5666702 1.796601 
1 1 1   -1   35    1 o   54.743   1.0056  3055.70  110.094  3055.70  110.094   0.0000   0.0000   54.743   1.0056  ?   ?       ?      ? 
1 1 1   -1   35    2 o   15.077   0.6555  229.238   19.766  229.238   19.766   0.0000   0.0000   15.077   0.6555  ?   ?       ?      ? 
1 1 1   -1   35    3 o   17.222   0.6490  299.078   22.354  299.078   22.354   0.0000   0.0000   17.222   0.6490  ?   ?       ?      ? 
1 1 1   -1   35    4 o   24.640   0.6751  612.740   33.269  612.740   33.269   0.0000   0.0000   24.640   0.6751  ?   ?       ?      ? 
1 1 1   -1   35    5 o   18.353   0.6457  339.733   23.702  339.733   23.702   0.0000   0.0000   18.353   0.6457  ?   ?       ?      ? 
1 1 1   -1   35    6 o   8.5514   0.7790   74.077   13.323   74.077   13.323   0.0000   0.0000   8.5514   0.7790  ?   ?       ?      ? 
1 1 1   -1   35    7 o   21.506   0.6620  466.988   28.473  466.988   28.473   0.0000   0.0000   21.506   0.6620  ?   ?       ?      ? 
1 1 1   -1   35    8 o   5.5220   1.1449   32.488   12.229   32.488   12.229   0.0000   0.0000   5.5220   1.1449  ?   ?       ?      ? 
1 1 1   -1   35    9 o   14.371   1.0438  211.848   30.001  211.848   30.001   0.0000   0.0000   14.371   1.0438  ?   ?       ?      ? 
1 1 1   -1   35   10 o   27.557   1.0557  779.949   58.183  779.949   58.183   0.0000   0.0000   27.557   1.0557  ?   ?       ?      ? 
1 1 1   -1   35   11 o   3.0677   1.3699  -5.6573   17.142  -5.6573   17.142   0.0000   0.0000   3.0677   1.3699  ?   ?       ?      ? 
1 1 1   -1   35   12 o   7.3650   1.3518   58.324   19.178   58.324   19.178   0.0000   0.0000   7.3650   1.3518  ?   ?       ?      ? 
1 1 1   -1   35   13 o   19.341   0.9546  383.151   36.926  383.151   36.926   0.0000   0.0000   19.341   0.9546  ?   ?       ?      ? 
1 1 1   -1   35   14 o   25.003   0.7079  634.003   35.397  634.003   35.397   0.0000   0.0000   25.003   0.7079  ?   ?       ?      ? 
1 1 1   -1   35   15 o   13.388   0.7793  182.522   20.866  182.522   20.866   0.0000   0.0000   13.388   0.7793  ?   ?       ?      ? 
1 1 1   -1   35   16 f   19.150   0.7135  372.611   27.328  372.611   27.328   0.0000   0.0000   19.150   0.7135  ?   ?       ?      ? 
1 1 1   -1   35   17 o   6.0938   1.3474   40.686   15.985   40.686   15.985   0.0000   0.0000   6.0938   1.3474  ?   ?       ?      ? 
1 1 1   -1   35   18 o   7.6339   1.1034   60.707   16.846   60.707   16.846   0.0000   0.0000   7.6339   1.1034  ?   ?       ?      ? 
1 1 1   -1   35   19 o   11.384   0.8752  133.206   19.926  133.206   19.926   0.0000   0.0000   11.384   0.8752  ?   ?       ?      ? 
1 1 1   -1   35   20 o   5.3866   1.4747   32.534   16.352   32.534   16.352   0.0000   0.0000   5.3866   1.4747  ?   ?       ?      ? 
1 1 1   -1   35   21 o   16.989   0.7573  295.596   25.732  295.596   25.732   0.0000   0.0000   16.989   0.7573  ?   ?       ?      ? 
1 1 1   -1   35   22 o   10.954   0.8887  124.410   19.470  124.410   19.470   0.0000   0.0000   10.954   0.8887  ?   ?       ?      ? 
1 1 1   -1   35   23 o   3.8188   1.4825   12.486   16.209   12.486   16.209   0.0000   0.0000   3.8188   1.4825  ?   ?       ?      ? 
1 1 1   -1   35   24 o   8.8420   0.9652   82.355   17.069   82.355   17.069   0.0000   0.0000   8.8420   0.9652  ?   ?       ?      ? 
1 1 1   -1   35   25 o   2.5863   1.1676  -4.6140   12.836  -4.6140   12.836   0.0000   0.0000   2.5863   1.1676  ?   ?       ?      ? 
1 1 1   -1   35   26 o   12.053   0.7985  151.367   19.250  151.367   19.250   0.0000   0.0000   12.053   0.7985  ?   ?       ?      ? 
1 1 1   -1   35   27 o   8.2527   0.5669   66.870   8.7290   84.154   16.121   59.701   10.383   8.9085   0.9048   7.5969   0.6834 1.311615 1.133878 
1 1 1   -1   35   28 o   3.4714   0.7845   15.088   6.5877 -20.0985   20.340   19.212   6.9630   2.7468   1.3131   4.1959   0.8587 -1.449161 1.568922 
1 1 1   -1   35   29 o   3.2196   0.8946   9.6164   7.1124  -3.8465   20.524   11.454   7.5822   3.2057   1.4588   3.2334   1.0360 -0.2767873E-01 1.789232 
1 1 1   -1   36    1 o   3.3624   1.0968   11.300   8.4750   11.300   8.4750   0.0000   0.0000   3.3624   1.0968  ?   ?       ?      ? 
1 1 1   -1   36    2 o   5.8207   0.9461   34.639   11.014   34.639   11.014   0.0000   0.0000   5.8207   0.9461  ?   ?       ?      ? 
1 1 1   -1   36    3 o   15.398   0.6523  239.651   20.089  239.651   20.089   0.0000   0.0000   15.398   0.6523  ?   ?       ?      ? 
1 1 1   -1   36    4 o   13.955   0.6616  196.896   18.465  196.896   18.465   0.0000   0.0000   13.955   0.6616  ?   ?       ?      ? 
1 1 1   -1   36    5 o   8.3159   0.7862   70.249   13.077   70.249   13.077   0.0000   0.0000   8.3159   0.7862  ?   ?       ?      ? 
1 1 1   -1   36    6 o   13.135   0.6713  174.547   17.635  174.547   17.635   0.0000   0.0000   13.135   0.6713  ?   ?       ?      ? 
1 1 1   -1   36    7 o   19.177   0.6562  371.941   25.166  371.941   25.166   0.0000   0.0000   19.177   0.6562  ?   ?       ?      ? 
1 1 1   -1   36    8 o   16.009   0.6593  259.326   21.110  259.326   21.110   0.0000   0.0000   16.009   0.6593  ?   ?       ?      ? 
1 1 1   -1   36    9 o   8.6091   1.2975   77.657   22.341   77.657   22.341   0.0000   0.0000   8.6091   1.2975  ?   ?       ?      ? 
1 1 1   -1   36   10 o   12.621   1.0920  164.946   27.565  164.946   27.565   0.0000   0.0000   12.621   1.0920  ?   ?       ?      ? 
1 1 1   -1   36   11 o   23.004   0.9053  542.603   41.652  542.603   41.652   0.0000   0.0000   23.004   0.9053  ?   ?       ?      ? 
1 1 1   -1   36   12 o   17.925   0.8933  329.450   32.024  329.450   32.024   0.0000   0.0000   17.925   0.8933  ?   ?       ?      ? 
1 1 1   -1   36   13 o   27.420   0.9817  775.390   53.837  775.390   53.837   0.0000   0.0000   27.420   0.9817  ?   ?       ?      ? 
1 1 1   -1   36   14 o   17.007   0.7096  294.151   24.136  294.151   24.136   0.0000   0.0000   17.007   0.7096  ?   ?       ?      ? 
1 1 1   -1   36   15 o   3.6451   1.3862   10.886   13.971   10.886   13.971   0.0000   0.0000   3.6451   1.3862  ?   ?       ?      ? 
1 1 1   -1   36   16 o   8.0996   1.0056   68.063   16.289   68.063   16.289   0.0000   0.0000   8.0996   1.0056  ?   ?       ?      ? 
1 1 1   -1   36   17 o   22.447   0.7147  513.973   32.083  513.973   32.083   0.0000   0.0000   22.447   0.7147  ?   ?       ?      ? 
1 1 1   -1   36   18 o   6.8970   1.2297   51.812   16.341   51.812   16.341   0.0000   0.0000   6.8970   1.2297  ?   ?       ?      ? 
1 1 1   -1   36   19 o   10.672   0.8720  117.842   18.611  117.842   18.611   0.0000   0.0000   10.672   0.8720  ?   ?       ?      ? 
1 1 1   -1   36   20 o   8.4801   1.0369   75.908   17.586   75.908   17.586   0.0000   0.0000   8.4801   1.0369  ?   ?       ?      ? 
1 1 1   -1   36   21 o   13.573   0.8009  190.897   21.742  190.897   21.742   0.0000   0.0000   13.573   0.8009  ?   ?       ?      ? 
1 1 1   -1   36   22 o   7.0791   1.1648   54.086   16.491   54.086   16.491   0.0000   0.0000   7.0791   1.1648  ?   ?       ?      ? 
1 1 1   -1   36   23 o   3.5185   1.4062   9.3730   14.960   9.3730   14.960   0.0000   0.0000   3.5185   1.4062  ?   ?       ?      ? 
1 1 1   -1   36   24 f   7.5389   1.1519   61.975   17.368   61.975   17.368   0.0000   0.0000   7.5389   1.1519  ?   ?       ?      ? 
1 1 1   -1   36   25 o   12.918   0.8342  175.592   21.552  175.592   21.552   0.0000   0.0000   12.918   0.8342  ?   ?       ?      ? 
1 1 1   -1   36   26 o   3.3765   1.3614   8.8597   14.160   8.8597   14.160   0.0000   0.0000   3.3765   1.3614  ?   ?       ?      ? 
1 1 1   -1   36   27 o   12.394   0.7996  162.394   19.822  162.394   19.822   0.0000   0.0000   12.394   0.7996  ?   ?       ?      ? 
1 1 1   -1   37    1 o   19.371   0.6858  380.690   26.569  380.690   26.569   0.0000   0.0000   19.371   0.6858  ?   ?       ?      ? 
1 1 1   -1   37    2 o   24.187   0.7062  594.070   34.162  594.070   34.162   0.0000   0.0000   24.187   0.7062  ?   ?       ?      ? 
1 1 1   -1   37    3 o   18.162   0.6606  334.353   23.997  334.353   23.997   0.0000   0.0000   18.162   0.6606  ?   ?       ?      ? 
1 1 1   -1   37    4 o   11.514   0.6898  134.552   15.885  134.552   15.885   0.0000   0.0000   11.514   0.6898  ?   ?       ?      ? 
1 1 1   -1   37    5 o   9.7078   0.7291   95.832   14.155   95.832   14.155   0.0000   0.0000   9.7078   0.7291  ?   ?       ?      ? 
1 1 1   -1   37    6 o   5.0429   1.1219   27.414   11.024   27.414   11.024   0.0000   0.0000   5.0429   1.1219  ?   ?       ?      ? 
1 1 1   -1   37    7 o   10.512   0.7173  112.358   15.082  112.358   15.082   0.0000   0.0000   10.512   0.7173  ?   ?       ?      ? 
1 1 1   -1   37    8 o   10.605   0.7163  114.368   15.193  114.368   15.193   0.0000   0.0000   10.605   0.7163  ?   ?       ?      ? 
1 1 1   -1   37    9 o   3.5484   1.4635   5.8129   16.809   5.8129   16.809   0.0000   0.0000   3.5484   1.4635  ?   ?       ?      ? 
1 1 1   -1   37   10 o   6.9273   1.5193   53.538   20.470   53.538   20.470   0.0000   0.0000   6.9273   1.5193  ?   ?       ?      ? 
1 1 1   -1   37   11 o   16.801   0.8863  290.282   29.781  290.282   29.781   0.0000   0.0000   16.801   0.8863  ?   ?       ?      ? 
1 1 1   -1   37   12 o   4.9742   1.5080   27.336   16.305   27.336   16.305   0.0000   0.0000   4.9742   1.5080  ?   ?       ?      ? 
1 1 1   -1   37   13 o   16.277   0.9665  274.666   31.464  274.666   31.464   0.0000   0.0000   16.277   0.9665  ?   ?       ?      ? 
1 1 1   -1   37   14 o   5.3949   1.3382   32.395   14.368   32.395   14.368   0.0000   0.0000   5.3949   1.3382  ?   ?       ?      ? 
1 1 1   -1   37   15 o   8.1890   0.9825   69.897   16.091   69.897   16.091   0.0000   0.0000   8.1890   0.9825  ?   ?       ?      ? 
1 1 1   -1   37   16 o   9.5146   0.8964   93.988   17.057   93.988   17.057   0.0000   0.0000   9.5146   0.8964  ?   ?       ?      ? 
1 1 1   -1   37   17 o   19.399   0.7131  386.474   27.667  386.474   27.667   0.0000   0.0000   19.399   0.7131  ?   ?       ?      ? 
1 1 1   -1   37   18 o   8.3639   1.0068   73.969   16.841   73.969   16.841   0.0000   0.0000   8.3639   1.0068  ?   ?       ?      ? 
1 1 1   -1   37   19 o   18.014   0.7378  334.800   26.582  334.800   26.582   0.0000   0.0000   18.014   0.7378  ?   ?       ?      ? 
1 1 1   -1   37   20 o   15.196   0.7515  238.868   22.841  238.868   22.841   0.0000   0.0000   15.196   0.7515  ?   ?       ?      ? 
1 1 1   -1   37   21 o   5.0162   1.4637   29.596   15.595   29.596   15.595   0.0000   0.0000   5.0162   1.4637  ?   ?       ?      ? 
1 1 1   -1   37   22 o   13.449   0.8061  189.376   21.683  189.376   21.683   0.0000   0.0000   13.449   0.8061  ?   ?       ?      ? 
1 1 1   -1   37   23 o   7.7577   1.1390   66.185   17.672   66.185   17.672   0.0000   0.0000   7.7577   1.1390  ?   ?       ?      ? 
1 1 1   -1   37   24 o   6.2954   1.3463   46.775   16.438   46.775   16.438   0.0000   0.0000   6.2954   1.3463  ?   ?       ?      ? 
1 1 1   -1   37   25 o   4.9322   1.5155   30.391   16.393   30.391   16.393   0.0000   0.0000   4.9322   1.5155  ?   ?       ?      ? 
1 1 1   -1   38    1 o   7.5786   0.8273   58.867   12.540   58.867   12.540   0.0000   0.0000   7.5786   0.8273  ?   ?       ?      ? 
1 1 1   -1   38    2 o   4.3570   1.2828   20.565   11.930   20.565   11.930   0.0000   0.0000   4.3570   1.2828  ?   ?       ?      ? 
1 1 1   -1   38    3 o   7.2192   0.9922   54.008   14.326   54.008   14.326   0.0000   0.0000   7.2192   0.9922  ?   ?       ?      ? 
1 1 1   -1   38    4 o   13.159   0.7510  176.792   19.763  176.792   19.763   0.0000   0.0000   13.159   0.7510  ?   ?       ?      ? 
1 1 1   -1   38    5 o   9.1234   0.8929   85.749   16.292   85.749   16.292   0.0000   0.0000   9.1234   0.8929  ?   ?       ?      ? 
1 1 1   -1   38    6 o   4.5126   1.3808   22.155   13.625   22.155   13.625   0.0000   0.0000   4.5126   1.3808  ?   ?       ?      ? 
1 1 1   -1   38    7 o   4.8422   1.3559   25.934   13.653   25.934   13.653   0.0000   0.0000   4.8422   1.3559  ?   ?       ?      ? 
1 1 1   -1   38    8 o   7.9398   0.9651   65.428   15.326   65.428   15.326   0.0000   0.0000   7.9398   0.9651  ?   ?       ?      ? 
1 1 1   -1   38    9 o   3.4056   1.4947  -1.2881   19.560  -1.2881   19.560   0.0000   0.0000   3.4056   1.4947  ?   ?       ?      ? 
1 1 1   -1   38   10 o   29.093   1.0860  889.901   63.191  889.901   63.191   0.0000   0.0000   29.093   1.0860  ?   ?       ?      ? 
1 1 1   -1   38   11 o   18.453   0.8963  353.089   33.080  353.089   33.080   0.0000   0.0000   18.453   0.8963  ?   ?       ?      ? 
1 1 1   -1   38   12 o   10.522   1.0224  116.413   21.516  116.413   21.516   0.0000   0.0000   10.522   1.0224  ?   ?       ?      ? 
1 1 1   -1   38   13 o   13.056   1.0252  180.029   26.770  180.029   26.770   0.0000   0.0000   13.056   1.0252  ?   ?       ?      ? 
1 1 1   -1   38   14 o   11.523   0.7870  137.406   18.137  137.406   18.137   0.0000   0.0000   11.523   0.7870  ?   ?       ?      ? 
1 1 1   -1   38   15 o   4.7652   1.3758   25.929   13.843   25.929   13.843   0.0000   0.0000   4.7652   1.3758  ?   ?       ?      ? 
1 1 1   -1   38   16 o   10.163   0.8504  107.709   17.285  107.709   17.285   0.0000   0.0000   10.163   0.8504  ?   ?       ?      ? 
1 1 1   -1   38   17 f   7.5208   1.0427   60.376   15.683   60.376   15.683   0.0000   0.0000   7.5208   1.0427  ?   ?       ?      ? 
1 1 1   -1   38   18 o   12.475   0.8027  162.275   20.026  162.275   20.026   0.0000   0.0000   12.475   0.8027  ?   ?       ?      ? 
1 1 1   -1   38   19 o   8.4376   0.9816   76.150   16.564   76.150   16.564   0.0000   0.0000   8.4376   0.9816  ?   ?       ?      ? 
1 1 1   -1   38   20 o   6.3770   1.2983   47.040   15.996   47.040   15.996   0.0000   0.0000   6.3770   1.2983  ?   ?       ?      ? 
1 1 1   -1   38   21 o   10.915   0.8864  126.723   19.351  126.723   19.351   0.0000   0.0000   10.915   0.8864  ?   ?       ?      ? 
1 1 1   -1   38   22 o   3.2372   1.3496   6.5709   14.516   6.5709   14.516   0.0000   0.0000   3.2372   1.3496  ?   ?       ?      ? 
1 1 1   -1   39    1 o   8.3516   0.8068   71.880   13.475   71.880   13.475   0.0000   0.0000   8.3516   0.8068  ?   ?       ?      ? 
1 1 1   -1   39    2 o   12.655   0.7273  164.163   18.408  164.163   18.408   0.0000   0.0000   12.655   0.7273  ?   ?       ?      ? 
1 1 1   -1   39    3 o   8.9992   0.8244   83.630   14.838   83.630   14.838   0.0000   0.0000   8.9992   0.8244  ?   ?       ?      ? 
1 1 1   -1   39    4 o   3.1623   1.2813   5.9113   12.607   5.9113   12.607   0.0000   0.0000   3.1623   1.2813  ?   ?       ?      ? 
1 1 1   -1   39    5 o   5.1825   1.3317   30.318   13.877   30.318   13.877   0.0000   0.0000   5.1825   1.3317  ?   ?       ?      ? 
1 1 1   -1   39    6 o   6.2091   1.5304   44.763   18.883   44.763   18.883   0.0000   0.0000   6.2091   1.5304  ?   ?       ?      ? 
1 1 1   -1   39    7 o   2.6488   1.1851  -3.6353   12.896  -3.6353   12.896   0.0000   0.0000   2.6488   1.1851  ?   ?       ?      ? 
1 1 1   -1   39    8 o   3.1313   1.2936   4.9495   13.164   4.9495   13.164   0.0000   0.0000   3.1313   1.2936  ?   ?       ?      ? 
1 1 1   -1   39    9 o   10.228   1.2723  114.234   26.025  114.234   26.025   0.0000   0.0000   10.228   1.2723  ?   ?       ?      ? 
1 1 1   -1   39   10 o   2.5368   1.2161 -21.1105   17.713 -21.1105   17.713   0.0000   0.0000   2.5368   1.2161  ?   ?       ?      ? 
1 1 1   -1   39   11 o   11.938   1.0888  152.425   25.995  152.425   25.995   0.0000   0.0000   11.938   1.0888  ?   ?       ?      ? 
1 1 1   -1   39   12 o   19.810   0.9597  414.232   38.024  414.232   38.024   0.0000   0.0000   19.810   0.9597  ?   ?       ?      ? 
1 1 1   -1   39   13 o   6.9765   1.6647   58.853   22.903   58.853   22.903   0.0000   0.0000   6.9765   1.6647  ?   ?       ?      ? 
1 1 1   -1   39   14 o   11.640   0.8511  141.986   19.814  141.986   19.814   0.0000   0.0000   11.640   0.8511  ?   ?       ?      ? 
1 1 1   -1   39   15 f   3.9784   1.5580   14.895   18.023   14.895   18.023   0.0000   0.0000   3.9784   1.5580  ?   ?       ?      ? 
1 1 1   -1   39   16 o   7.0957   1.4235   59.273   19.499   59.273   19.499   0.0000   0.0000   7.0957   1.4235  ?   ?       ?      ? 
1 1 1   -1   39   17 o   10.928   1.0107  128.890   22.091  128.890   22.091   0.0000   0.0000   10.928   1.0107  ?   ?       ?      ? 
1 1 1   -1   39   18 o   3.6032   1.4973   9.2195   17.786   9.2195   17.786   0.0000   0.0000   3.6032   1.4973  ?   ?       ?      ? 
1 1 1   -1   39   19 o   9.2752   0.9414   92.828   17.463   92.828   17.463   0.0000   0.0000   9.2752   0.9414  ?   ?       ?      ? 
1 1 1   -1   39   20 o   4.9653   1.4448   30.435   15.214   30.435   15.214   0.0000   0.0000   4.9653   1.4448  ?   ?       ?      ? 
1 1 1   -1   40    1 o   17.034   0.6972  298.537   23.753  298.537   23.753   0.0000   0.0000   17.034   0.6972  ?   ?       ?      ? 
1 1 1   -1   40    2 o   10.218   0.7451  107.856   15.227  107.856   15.227   0.0000   0.0000   10.218   0.7451  ?   ?       ?      ? 
1 1 1   -1   40    3 o   2.7937   1.1608   3.3468   10.689   3.3468   10.689   0.0000   0.0000   2.7937   1.1608  ?   ?       ?      ? 
1 1 1   -1   40    4 o   6.0361   1.1310   40.243   13.151   40.243   13.151   0.0000   0.0000   6.0361   1.1310  ?   ?       ?      ? 
1 1 1   -1   40    5 o   14.271   0.7354  210.415   20.989  210.415   20.989   0.0000   0.0000   14.271   0.7354  ?   ?       ?      ? 
1 1 1   -1   40    6 o   8.9193   0.9121   83.678   16.271   83.678   16.271   0.0000   0.0000   8.9193   0.9121  ?   ?       ?      ? 
1 1 1   -1   40    7 o   3.2838   1.3259   7.3829   13.450   7.3829   13.450   0.0000   0.0000   3.2838   1.3259  ?   ?       ?      ? 
1 1 1   -1   40    8 f   14.533   0.7427  218.868   21.586  218.868   21.586   0.0000   0.0000   14.533   0.7427  ?   ?       ?      ? 
1 1 1   -1   40    9 o   3.9110   1.6235   10.795   20.878   10.795   20.878   0.0000   0.0000   3.9110   1.6235  ?   ?       ?      ? 
1 1 1   -1   40   10 o   15.305   1.1157  255.064   34.152  255.064   34.152   0.0000   0.0000   15.305   1.1157  ?   ?       ?      ? 
1 1 1   -1   40   11 o   4.2069   1.6325   18.063   19.649   18.063   19.649   0.0000   0.0000   4.2069   1.6325  ?   ?       ?      ? 
1 1 1   -1   40   12 o   8.8415   1.2948   88.171   22.897   88.171   22.897   0.0000   0.0000   8.8415   1.2948  ?   ?       ?      ? 
1 1 1   -1   40   13 o   9.2760   0.9428   92.055   17.491   92.055   17.491   0.0000   0.0000   9.2760   0.9428  ?   ?       ?      ? 
1 1 1   -1   40   14 o   4.4387   1.4743   23.420   15.287   23.420   15.287   0.0000   0.0000   4.4387   1.4743  ?   ?       ?      ? 
1 1 1   -1   40   15 o   8.7953   1.1392   86.198   20.039   86.198   20.039   0.0000   0.0000   8.7953   1.1392  ?   ?       ?      ? 
1 1 1   -1   40   16 o   6.3144   1.5095   49.584   18.804   49.584   18.804   0.0000   0.0000   6.3144   1.5095  ?   ?       ?      ? 
1 1 1   -1   41    1 o   1.9182   0.8795  -4.5153   7.6468  -4.5153   7.6468   0.0000   0.0000   1.9182   0.8795  ?   ?       ?      ? 
1 1 1   -1   41    2 o   8.3965   0.7957   73.887   13.363   73.887   13.363   0.0000   0.0000   8.3965   0.7957  ?   ?       ?      ? 
1 1 1   -1   41    3 o   4.9524   1.2072   28.187   11.849   28.187   11.849   0.0000   0.0000   4.9524   1.2072  ?   ?       ?      ? 
1 1 1   -1   41    4 o   12.679   0.7344  167.398   18.622  167.398   18.622   0.0000   0.0000   12.679   0.7344  ?   ?       ?      ? 
1 1 1   -1   41    5 o   2.6029   1.1470  -0.9558   11.624  -0.9558   11.624   0.0000   0.0000   2.6029   1.1470  ?   ?       ?      ? 
1 1 1   -1   41    6 o   7.6463   0.9942   63.008   15.204   63.008   15.204   0.0000   0.0000   7.6463   0.9942  ?   ?       ?      ? 
1 1 1   -1   41    7 o   3.8084   1.3871   15.470   13.701   15.470   13.701   0.0000   0.0000   3.8084   1.3871  ?   ?       ?      ? 
1 1 1   -1   41    8 o   9.0559   0.9249   87.813   16.752   87.813   16.752   0.0000   0.0000   9.0559   0.9249  ?   ?       ?      ? 
1 1 1   -1   41    9 o   6.7391   1.8364   60.784   25.426   60.784   25.426   0.0000   0.0000   6.7391   1.8364  ?   ?       ?      ? 
1 1 1   -1   41   10 o   5.6753   1.8729   44.196   24.684   44.196   24.684   0.0000   0.0000   5.6753   1.8729  ?   ?       ?      ? 
1 1 1   -1   41   11 o   3.3796   1.4607   4.9648   18.085   4.9648   18.085   0.0000   0.0000   3.3796   1.4607  ?   ?       ?      ? 
1 1 1   -1   42    1 o   4.3837   1.3369   23.009   12.787   23.009   12.787   0.0000   0.0000   4.3837   1.3369  ?   ?       ?      ? 
1 1 1    0    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    4 o   24.472   0.6343  601.914   30.946  612.281   43.626  591.415   43.903   24.687   0.8862   24.258   0.9078 -0.000000 0.000000 
1 1 1    0    0    5 o   64.225   1.1028  4144.67  141.460  4141.60  199.793  4147.76  200.318   64.201   1.5581   64.249   1.5610 -0.000000 0.000000 
1 1 1    0    0    6 o   23.801   0.6342  570.624   30.007  614.368   42.232  526.024   42.643   24.733   0.8561   22.868   0.9359 -0.000000 0.000000 
1 1 1    0    0    7 o   8.8369   0.5848   80.743   9.9997   91.345   14.020   69.764   14.267   9.4671   0.7513   8.2066   0.8964 -0.000000 0.000000 
1 1 1    0    0    8 o   8.9914   0.5960   83.528   10.375   94.592   14.588   72.205   14.758   9.6333   0.7684   8.3495   0.9113 -0.000000 0.000000 
1 1 1    0    0    9 o   20.745   0.6143  433.365   25.349  451.775   35.508  414.231   36.199   21.201   0.8404   20.289   0.8961 -0.000000 0.000000 
1 1 1    0    0   10 o   94.993   1.5327  9064.51  290.795  8862.00  410.606  9268.29  411.889   93.923   2.1886   96.063   2.1463 -0.000000 0.000000 
1 1 1    0    0   11 o   55.692   0.9915  3112.00  110.276  3059.59  155.328  3165.25  156.587   55.218   1.4086   56.167   1.3959 -0.000000 0.000000 
1 1 1    0    0   12 o   46.033   0.8717  2127.29   80.097  2050.85  112.627  2205.50  113.931   45.193   1.2482   46.874   1.2171 -0.000000 0.000000 
1 1 1    0    0   13 o   47.486   0.8908  2265.29   84.463  2234.19  118.760  2297.12  120.150   47.155   1.2613   47.816   1.2583 -0.000000 0.000000 
1 1 1    0    0   14 o   10.754   0.6300  118.195   13.331  118.546   18.615  117.825   19.099   10.774   0.8772   10.734   0.9045 -0.000000 0.000000 
1 1 1    0    0   15 o   3.5627   1.4995   17.991   10.763   17.991   10.763   0.0000   0.0000   3.5627   1.4995   3.5627   1.4995 -0.000000 0.000000 
1 1 1    0    0   16 o   24.005   0.9129  579.545   43.687  579.545   43.687   0.0000   0.0000   24.005   0.9129   24.005   0.9129 -0.000000 0.000000 
1 1 1    0    0   17 o   5.7853   0.8980   35.834   9.6447   35.834   9.6447   0.0000   0.0000   5.7853   0.8980   5.7853   0.8980 -0.000000 0.000000 
1 1 1    0    0   18 o   25.295   0.6706  641.504   33.874  641.504   33.874   0.0000   0.0000   25.295   0.6706   25.295   0.6706 -0.000000 0.000000 
1 1 1    0    0   19 o   31.130   0.7219  971.060   44.888  971.060   44.888   0.0000   0.0000   31.130   0.7219   31.130   0.7219 -0.000000 0.000000 
1 1 1    0    0   20 o   86.933   1.4230  7575.52  247.265  7575.52  247.265   0.0000   0.0000   86.933   1.4230   86.933   1.4230 -0.000000 0.000000 
1 1 1    0    0   21 o   61.664   1.5370  3816.11  189.291  3816.11  189.291   0.0000   0.0000   61.664   1.5370   61.664   1.5370 -0.000000 0.000000 
1 1 1    0    0   22 o   19.541   0.9514  384.817   36.982  384.817   36.982   0.0000   0.0000   19.541   0.9514   19.541   0.9514 -0.000000 0.000000 
1 1 1    0    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   24 o   8.8064   1.1888   81.774   19.864   81.774   19.864   0.0000   0.0000   8.8064   1.1888   8.8064   1.1888 -0.000000 0.000000 
1 1 1    0    0   25 o   13.679   1.0888  190.828   29.352  190.828   29.352   0.0000   0.0000   13.679   1.0888   13.679   1.0888 -0.000000 0.000000 
1 1 1    0    0   26 o   52.316   0.9650  2742.41  100.897  2742.41  100.897   0.0000   0.0000   52.316   0.9650   52.316   0.9650 -0.000000 0.000000 
1 1 1    0    0   27 o   4.5447   1.6735   27.675   14.077   27.675   14.077   0.0000   0.0000   4.5447   1.6735   4.5447   1.6735 -0.000000 0.000000 
1 1 1    0    0   28 o   17.641   0.7494  313.115   26.332  313.115   26.332   0.0000   0.0000   17.641   0.7494   17.641   0.7494 -0.000000 0.000000 
1 1 1    0    0   29 o   91.492   1.4918  8407.44  272.809  8407.44  272.809   0.0000   0.0000   91.492   1.4918   91.492   1.4918 -0.000000 0.000000 
1 1 1    0    0   30 o   94.134   1.5338  8909.89  288.592  8909.89  288.592   0.0000   0.0000   94.134   1.5338   94.134   1.5338 -0.000000 0.000000 
1 1 1    0    0   31 o   27.402   0.7326  753.446   40.083  753.446   40.083   0.0000   0.0000   27.402   0.7326   27.402   0.7326 -0.000000 0.000000 
1 1 1    0    0   32 o   19.970   0.7215  400.940   28.730  400.940   28.730   0.0000   0.0000   19.970   0.7215   19.970   0.7215 -0.000000 0.000000 
1 1 1    0    0   33 o   32.736   0.7684  1075.51   50.247  1075.51   50.247   0.0000   0.0000   32.736   0.7684   32.736   0.7684 -0.000000 0.000000 
1 1 1    0    0   34 o   4.0412   1.8291   23.891   15.926   23.891   15.926   0.0000   0.0000   4.0412   1.8291   4.0412   1.8291 -0.000000 0.000000 
1 1 1    0    0   35 f   11.595   0.8711  137.107   19.939  137.107   19.939   0.0000   0.0000   11.595   0.8711   11.595   0.8711 -0.000000 0.000000 
1 1 1    0    0   36 o   23.066   0.7212  534.651   33.198  534.651   33.198   0.0000   0.0000   23.066   0.7212   23.066   0.7212 -0.000000 0.000000 
1 1 1    0    0   37 o   35.026   0.7944  1232.51   55.587  1232.51   55.587   0.0000   0.0000   35.026   0.7944   35.026   0.7944 -0.000000 0.000000 
1 1 1    0    0   38 o   2.7964   1.6640   8.6674   16.304   8.6674   16.304   0.0000   0.0000   2.7964   1.6640   2.7964   1.6640 -0.000000 0.000000 
1 1 1    0    0   39 o   20.600   1.0135  429.840   41.528  429.840   41.528   0.0000   0.0000   20.600   1.0135   20.600   1.0135 -0.000000 0.000000 
1 1 1    0    0   40 f   3.3605   1.7671   16.676   15.745   16.676   15.745   0.0000   0.0000   3.3605   1.7671   3.3605   1.7671 -0.000000 0.000000 
1 1 1    0    0   41 o   7.6569   2.0994   71.620   27.798   71.620   27.798   0.0000   0.0000   7.6569   2.0994   7.6569   2.0994 -0.000000 0.000000 
1 1 1    0    0   42 o   11.400   1.4397  137.773   31.401  137.773   31.401   0.0000   0.0000   11.400   1.4397   11.400   1.4397 -0.000000 0.000000 
1 1 1    0    0   43 o   8.9653   1.8637   91.763   29.472   91.763   29.472   0.0000   0.0000   8.9653   1.8637   8.9653   1.8637 -0.000000 0.000000 
1 1 1    0    0   44 o   3.0267   1.8756   7.3053   22.601   7.3053   22.601   0.0000   0.0000   3.0267   1.8756   3.0267   1.8756 -0.000000 0.000000 
1 1 1    0    0   45 o   5.2112   2.2499   40.347   24.128   40.347   24.128   0.0000   0.0000   5.2112   2.2499   5.2112   2.2499 -0.000000 0.000000 
1 1 1    0    0   46 o   11.938   0.9214  146.536   21.697  146.536   21.697   0.0000   0.0000   11.938   0.9214   11.938   0.9214 -0.000000 0.000000 
1 1 1    0    0   47 o   11.598   0.9132  138.663   20.880  138.663   20.880   0.0000   0.0000   11.598   0.9132   11.598   0.9132 -0.000000 0.000000 
1 1 1    0    0   48 o   12.546   0.8690  161.642   21.565  161.642   21.565   0.0000   0.0000   12.546   0.8690   12.546   0.8690 -0.000000 0.000000 
1 1 1    0    0   49 o   18.438   0.7654  345.753   28.116  345.753   28.116   0.0000   0.0000   18.438   0.7654   18.438   0.7654 -0.000000 0.000000 
1 1 1    0    0   50 o   11.917   0.8952  147.329   21.059  147.329   21.059   0.0000   0.0000   11.917   0.8952   11.917   0.8952 -0.000000 0.000000 
1 1 1    0    0   51 o   2.7882   1.6297   10.845   15.151   10.845   15.151   0.0000   0.0000   2.7882   1.6297   2.7882   1.6297 -0.000000 0.000000 
1 1 1    0    0   52 o   15.316   0.7938  241.830   24.165  241.830   24.165   0.0000   0.0000   15.316   0.7938   15.316   0.7938 -0.000000 0.000000 
1 1 1    0    0   53 o   4.5869   1.9422   33.371   18.037   33.371   18.037   0.0000   0.0000   4.5869   1.9422   4.5869   1.9422 -0.000000 0.000000 
1 1 1    0    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    3 o   63.409   0.9327  4007.69  111.963  4113.26  193.516  3954.57  137.271   64.001   1.5118   62.817   1.0926 1.184448 1.865317 
1 1 1    0    1    4 o   26.324   0.4580  693.646   24.108  683.322   34.113  703.946   34.074   26.128   0.6528   26.519   0.6424 -0.3917656 0.9159108 
1 1 1    0    1    5 o   19.826   0.4204  393.447   16.669  388.126   23.591  398.753   23.556   19.692   0.5990   19.960   0.5901 -0.2680264 0.8408236 
1 1 1    0    1    6 o   14.297   0.3976  204.573   11.366  211.309   16.097  197.876   16.051   14.532   0.5539   14.062   0.5707 0.4697618 0.7952595 
1 1 1    0    1    7 o   17.076   0.4106  291.748   14.022  290.926   19.849  292.567   19.812   17.052   0.5820   17.100   0.5793 -0.4806900E-01 0.8211560 
1 1 1    0    1    8 o   24.652   0.4510  608.049   22.232  620.383   31.478  595.773   31.403   24.902   0.6320   24.402   0.6434 0.4991341 0.9019371 
1 1 1    0    1    9 o   44.339   0.5985  1967.75   53.064  1933.16   75.067  2002.29   75.022   43.949   0.8540   44.729   0.8386 -0.7796211 1.196937 
1 1 1    0    1   10 o   64.695   0.7825  4192.15  101.240  4119.73  143.200  4264.51  143.149   64.135   1.1164   65.254   1.0969 -1.118988 1.565067 
1 1 1    0    1   11 o   70.859   0.8422  5032.18  119.352  5023.94  168.842  5040.40  168.737   70.801   1.1924   70.917   1.1897 -0.1162643 1.684374 
1 1 1    0    1   12 o   40.937   0.6981  1682.03   53.962  1673.32   93.071  1686.44   66.229   40.841   1.1394   41.033   0.8070 -0.1924324 1.396284 
1 1 1    0    1   13 o   21.684   0.5188  453.945   21.603  531.260   37.149  414.440   26.554   23.024   0.8067   20.343   0.6527 2.680660 1.037689 
1 1 1    0    1   14 o   5.3673   0.6793   29.436   6.7197   29.484   11.597   29.412   8.2449   5.3174   1.1255   5.4172   0.7610 -0.9980297E-01 1.358659 
1 1 1    0    1   15 o   40.661   0.6719  1683.09   47.254  1609.45   93.566  1708.30   54.750   40.022   1.1689   41.300   0.6628 -1.278015 1.343792 
1 1 1    0    1   16 o   49.826   0.7530  2503.14   65.152  2470.01  129.277  2514.41   75.431   49.556   1.3044   50.096   0.7529 -0.5396500 1.506037 
1 1 1    0    1   17 o   45.113   0.6868  2002.94   54.453  2119.88  107.942  1963.02   63.066   45.952   1.1745   44.274   0.7122 1.677799 1.373593 
1 1 1    0    1   18 o   13.102   0.5350  169.810   13.376  178.648   22.874  165.217   16.489   13.356   0.8563   12.848   0.6417 0.5075693 1.070059 
1 1 1    0    1   19 o   12.616   0.4606  159.332   11.605  170.960   16.528  148.025   16.298   13.071   0.6322   12.162   0.6701 0.9088135 0.9212623 
1 1 1    0    1   20 o   76.398   1.0983  5818.15  158.478  5982.08  275.328  5736.93  193.801   77.151   1.7843   75.645   1.2810 1.506081 2.196546 
1 1 1    0    1   21 o   82.576   1.3701  6856.76  226.251  6734.76  319.855  6978.93  320.080   81.836   1.9542   83.315   1.9209 -1.478149 2.740242 
1 1 1    0    1   22 o   54.141   0.9908  2939.50  107.289  2958.26  151.615  2920.68  151.846   54.315   1.3957   53.968   1.4068 0.3472977 1.981691 
1 1 1    0    1   23 o   68.270   1.1634  4679.87  158.709  4415.56  222.817  4952.06  226.116   66.307   1.6802   70.232   1.6098 -3.925186 2.326880 
1 1 1    0    1   24 o   39.081   0.7987  1532.85   62.292  1647.61   88.084  1418.03   88.105   40.549   1.0861   37.612   1.1712 2.937241 1.597333 
1 1 1    0    1   25 o   24.977   0.6851  624.825   34.207  626.399   49.205  623.351   47.587   25.007   0.9838   24.947   0.9537 0.5965805E-01 1.370224 
1 1 1    0    1   26 o   25.435   0.5979  634.375   29.064  604.271   35.746  693.092   49.923   24.568   0.7275   26.302   0.9490 -1.733475 1.195788 
1 1 1    0    1   27 o   28.307   0.5142  802.999   29.063  747.403   41.025  859.016   41.179   27.321   0.7508   29.292   0.7029 -1.971369 1.028470 
1 1 1    0    1   28 o   26.349   0.5160  695.198   27.193  700.290   38.499  690.129   38.416   26.445   0.7279   26.252   0.7317 0.1927452 1.032075 
1 1 1    0    1   29 o   49.080   0.6587  2415.72   64.657  2432.97   91.455  2398.47   91.423   49.256   0.9284   48.905   0.9347 0.3514404 1.317399 
1 1 1    0    1   30 o   10.800   0.6422  118.390   13.643   94.121   19.342  142.418   19.246   9.6822   0.9988   11.918   0.8074 -2.236109 1.284345 
1 1 1    0    1   31 o   20.142   0.5099  406.958   20.526  393.288   29.200  420.312   28.859   19.806   0.7371   20.477   0.7047 -0.6714306 1.019765 
1 1 1    0    1   32 f   43.010   0.6116  1857.83   52.606  1852.11   74.381  1863.55   74.412   42.943   0.8660   43.076   0.8637 -0.1329155 1.223127 
1 1 1    0    1   33 o   20.193   0.5076  409.626   20.473  429.335   28.781  389.437   29.130   20.687   0.6956   19.698   0.7394 0.9887600 1.015182 
1 1 1    0    1   34 o   3.9209   1.0103   11.258   10.741   2.9730   15.044   19.872   15.340   3.3309   1.3800   4.5108   1.4758 -1.179882 2.020541 
1 1 1    0    1   35 o   18.773   0.5167  353.964   19.397  360.691   27.470  347.273   27.393   18.952   0.7247   18.594   0.7366 0.3571510 1.033350 
1 1 1    0    1   36 o   17.645   0.5224  312.730   18.430  322.681   26.082  302.806   26.046   17.927   0.7275   17.364   0.7500 0.5630722 1.044864 
1 1 1    0    1   37 o   5.4966   1.0004   31.870   11.257   40.358   16.025   23.600   15.818   6.1837   1.3349   4.8095   1.4904 1.374204 2.000808 
1 1 1    0    1   38 o   10.644   0.6506  114.533   13.817  106.475   19.655  122.406   19.429   10.269   0.9570   11.019   0.8816 -0.7494078 1.301174 
1 1 1    0    1   39 o   13.234   0.5822  176.458   15.408  178.500   21.803  174.421   21.778   13.311   0.8190   13.157   0.8276 0.1539764 1.164331 
1 1 1    0    1   40 o   28.160   0.5291  798.126   29.797  782.180   42.015  814.260   42.263   27.876   0.7536   28.444   0.7429 -0.5685349 1.058242 
1 1 1    0    1   41 o   20.609   0.7661  431.089   31.573  421.253   44.254  441.287   45.059   20.369   1.0863   20.849   1.0806 -0.4803638 1.532255 
1 1 1    0    1   42 o   11.124   1.0012  128.587   21.903  102.681   31.061  154.208   30.890   9.9653   1.5585   12.283   1.2574 -2.317658 2.002479 
1 1 1    0    1   43 o   23.639   1.0971  569.465   51.871   0.0000   0.0000  569.465   51.871  ?   ?    23.639   1.0971      ?      ? 
1 1 1    0    1   44 o   25.081   0.7348  641.664   36.820  608.255   52.098  675.003   52.044   24.415   1.0669   25.746   1.0107 -1.331171 1.469644 
1 1 1    0    1   45 o   7.8099   1.1671   67.225   18.131   42.997   25.706   91.211   25.577   6.2591   1.8926   9.3606   1.3662 -3.101517 2.334174 
1 1 1    0    1   46 o   4.3014   1.1365   15.251   13.851   24.054   17.396  -0.0003   22.896   4.8062   1.5716   3.7966   1.6422 1.009645 2.273044 
1 1 1    0    1   47 o   3.7620   1.0458   9.9466   11.529   9.3810   16.426   10.496   16.185   3.7364   1.4798   3.7875   1.4783 -0.5111289E-01 2.091636 
1 1 1    0    1   48 o   5.6660   1.0671   35.839   12.340   38.961   17.446   32.713   17.456   5.9129   1.4790   5.4192   1.5387 0.4936819 2.134282 
1 1 1    0    1   49 o   9.7868   0.7323  100.587   14.172   83.761   20.017  117.495   20.066   8.9256   1.1213   10.648   0.9423 -1.722417 1.464656 
1 1 1    0    1   50 o   3.5442   0.9972   7.6145   11.027  -0.7138   15.461   16.236   15.731   3.0419   1.3321   4.0466   1.4844 -1.004687 1.994447 
1 1 1    0    1   51 o   16.141   0.5507  270.526   17.740  253.152   25.249  287.466   24.931   15.606   0.8089   16.677   0.7475 -1.070371 1.101402 
1 1 1    0    1   52 f   5.4435   1.0421   35.601   11.622   35.307   16.525   35.888   16.349   5.4166   1.4823   5.4703   1.4650 -0.5363989E-01 2.084108 
1 1 1    0    1   53 o   3.0432   0.9340   0.8660   10.932  -7.9607   16.112   8.3955   14.881   2.7185   1.2573   3.3679   1.3816 -0.6494007 1.868051 
1 1 1    0    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    2 f   24.373   0.6508  594.487   31.721  594.487   31.721   0.0000   0.0000   24.373   0.6508  ?   ?       ?      ? 
1 1 1    0    2    3 o   22.889   0.5453  535.912   23.385  559.069   28.803  491.127   40.055   23.636   0.6093   22.143   0.9045 1.492859 1.090557 
1 1 1    0    2    4 o   25.351   0.5145  638.097   22.934  654.882   45.110  632.246   26.632   25.566   0.8822   25.136   0.5298 0.4300823 1.029079 
1 1 1    0    2    5 o   34.399   0.5861  1171.62   35.383  1213.31   69.939  1157.28   41.019   34.794   1.0051   34.005   0.6031 0.7885094 1.172134 
1 1 1    0    2    6 o   37.375   0.6164  1390.09   40.287  1416.48   79.770  1381.05   46.677   37.600   1.0608   37.150   0.6282 0.4500389 1.232850 
1 1 1    0    2    7 o   49.048   0.7270  2386.93   62.321  2454.53  123.779  2363.97   72.131   49.492   1.2505   48.603   0.7420 0.8891411 1.454081 
1 1 1    0    2    8 o   19.170   0.4893  371.320   16.325  360.323   32.163  375.136   18.947   18.974   0.8475   19.366   0.4892 -0.3914757 0.9785895 
1 1 1    0    2    9 o   60.767   0.8574  3690.29   90.638  3716.61  180.344  3681.40  104.841   60.886   1.4810   60.648   0.8643 0.2376823 1.714777 
1 1 1    0    2   10 o   3.7627   0.6342   14.578   4.2748   14.561   8.4038   14.584   4.9652   3.7661   1.0671   3.7593   0.6857 0.6821156E-02 1.268358 
1 1 1    0    2   11 f   51.367   0.7546  2630.18   67.602  2671.87  134.275  2616.02   78.242   51.614   1.3008   51.121   0.7653 0.4930420 1.509174 
1 1 1    0    2   12 o   25.590   0.5234  649.033   23.537  669.972   46.395  641.775   27.313   25.856   0.8972   25.323   0.5393 0.5324345 1.046793 
1 1 1    0    2   13 o   29.473   0.5850  860.372   32.784  903.717   56.464  838.328   40.267   30.016   0.9406   28.929   0.6959 1.086130 1.170053 
1 1 1    0    2   14 o   23.036   0.5228  536.030   20.968  523.176   41.343  540.481   24.329   22.837   0.9052   23.236   0.5235 -0.3990383 1.045668 
1 1 1    0    2   15 o   23.089   0.5247  538.522   21.101  525.155   41.564  543.164   24.492   22.884   0.9082   23.295   0.5257 -0.4110661 1.049339 
1 1 1    0    2   16 o   42.091   0.6577  1747.93   48.636  1837.49   96.311  1717.28   56.348   42.774   1.1258   41.407   0.6804 1.366383 1.315457 
1 1 1    0    2   17 o   32.100   0.5856  1031.13   32.865  1034.90   64.847  1029.82   38.124   32.125   1.0093   32.075   0.5943 0.4999924E-01 1.171239 
1 1 1    0    2   18 o   34.817   0.6163  1225.71   37.306  1190.53   73.623  1237.87   43.273   34.465   1.0681   35.170   0.6152 -0.7054100 1.232592 
1 1 1    0    2   19 o   85.076   1.2035  7257.52  193.544  7326.10  334.154  7222.90  237.424   85.308   1.9585   84.843   1.3992 0.4651413 2.406965 
1 1 1    0    2   20 o   58.642   0.9157  3474.93  100.628  3369.17  174.968  3527.19  123.007   57.943   1.5098   59.341   1.0364 -1.398216 1.831343 
1 1 1    0    2   21 o   26.618   0.7041  709.503   37.476  691.644   52.791  727.646   53.209   26.280   1.0044   26.956   0.9870 -0.6759796 1.408174 
1 1 1    0    2   22 o   31.109   0.7422  970.071   46.126  1019.94   65.139  919.908   65.327   31.913   1.0206   30.305   1.0778 1.607960 1.484327 
1 1 1    0    2   23 o   89.737   1.4668  8106.32  263.248  8080.83  370.562  8132.29  374.040   89.597   2.0679   89.878   2.0808 -0.2811127 2.933637 
1 1 1    0    2   24 o   80.319   1.3278  6490.95  213.281  6414.84  301.477  6567.20  301.772   79.845   1.8879   80.793   1.8676 -0.9479828 2.655556 
1 1 1    0    2   25 o   33.883   0.7525  1150.55   50.914  1236.42   72.581  1067.36   71.439   35.130   1.0330   32.636   1.0945 2.493736 1.504993 
1 1 1    0    2   26 o   36.025   0.6711  1293.84   45.886  1280.09   56.437  1320.66   78.815   35.755   0.7892   36.295   1.0857 -0.5407143 1.342279 
1 1 1    0    2   27 o   24.312   0.5078  593.609   24.614  550.108   35.252  634.995   34.384   23.439   0.7520   25.185   0.6826 -1.746500 1.015614 
1 1 1    0    2   28 o   23.727   0.5079  565.730   24.016  520.134   34.401  609.079   33.543   22.790   0.7548   24.665   0.6800 -1.875101 1.015882 
1 1 1    0    2   29 f   28.447   0.5215  810.783   29.668  792.186   41.893  829.493   42.022   28.120   0.7449   28.775   0.7302 -0.6555576 1.043097 
1 1 1    0    2   30 o   33.343   0.5475  1115.13   36.464  1049.36   51.462  1181.44   51.675   32.352   0.7953   34.333   0.7526 -1.980179 1.094938 
1 1 1    0    2   31 o   6.9100   0.8957   49.010   12.066   56.334   17.305   42.081   16.833   7.4814   1.1566   6.3386   1.3680 1.142794 1.791348 
1 1 1    0    2   32 o   33.313   0.5472  1113.62   36.458  1124.12   51.591  1103.15   51.527   33.470   0.7707   33.155   0.7770 0.3146400 1.094439 
1 1 1    0    2   33 o   35.903   0.5649  1295.82   40.494  1382.81   57.310  1209.09   57.225   37.112   0.7721   34.693   0.8247 2.419071 1.129758 
1 1 1    0    2   34 o   4.6078   1.0382   20.867   10.955   26.253   15.461   15.436   15.525   5.0337   1.4542   4.1819   1.4823 0.8518915 2.076463 
1 1 1    0    2   35 o   6.1864   0.9720   40.707   11.799   50.289   16.592   30.905   16.783   6.9469   1.2397   5.4258   1.4975 1.521096 1.944060 
1 1 1    0    2   36 o   23.524   0.5095  556.111   23.946  533.405   34.101  578.199   33.633   23.047   0.7398   24.000   0.7007 -0.9534302 1.018955 
1 1 1    0    2   37 o   24.328   0.5143  594.997   25.020  580.073   35.314  610.042   35.455   24.020   0.7351   24.635   0.7196 -0.6154404 1.028669 
1 1 1    0    2   38 f   8.7162   0.7302   76.648   12.705   83.507   18.427   70.432   17.541   9.0888   1.0137   8.3437   1.0512 0.7451744 1.460349 
1 1 1    0    2   39 o   15.730   0.5470  249.340   17.178  232.414   24.272  266.328   24.316   15.191   0.7989   16.269   0.7473 -1.077785 1.093907 
1 1 1    0    2   40 o   12.069   0.6168  146.917   14.806  127.233   20.570  168.079   21.328   11.225   0.9163   12.913   0.8258 -1.688306 1.233503 
1 1 1    0    2   41 o   9.6143   0.8681   85.293   15.736  123.646   28.762   68.909   18.799   10.997   1.3077   8.2312   1.1419 2.766072 1.736115 
1 1 1    0    2   42 o   12.455   0.9259  159.071   23.035  151.831   32.834  166.087   32.324   12.166   1.3494   12.743   1.2683 -0.5770483 1.851867 
1 1 1    0    2   43 o   23.134   0.7491  542.484   34.582  498.980   47.288  592.498   50.703   22.138   1.0680   24.130   1.0506 -1.992439 1.498157 
1 1 1    0    2   44 o   5.5430   1.2331   30.299   16.713   9.8185   23.998   49.589   23.290   4.3479   1.7656   6.7381   1.7218 -2.390152 2.466203 
1 1 1    0    2   45 o   17.244   0.7558  304.896   26.062  310.131   36.937  299.705   36.778   17.394   1.0618   17.094   1.0758 0.3004360 1.511515 
1 1 1    0    2   46 o   15.312   0.6964  244.755   20.048  254.551   24.792  226.247   34.077   15.831   0.7830   14.792   1.1519 1.038557 1.392802 
1 1 1    0    2   47 o   11.244   0.6610  129.962   14.847  123.647   21.107  136.146   20.888   10.964   0.9625   11.523   0.9063 -0.5589790 1.322089 
1 1 1    0    2   48 o   3.7856   1.0165   7.4660   11.817  -7.6060   16.579   23.030   16.848   2.9065   1.3182   4.6648   1.5477 -1.758369 2.032954 
1 1 1    0    2   49 o   18.979   0.5349  368.716   20.289  351.855   28.540  385.944   28.849   18.533   0.7700   19.426   0.7426 -0.8932343 1.069710 
1 1 1    0    2   50 o   3.8243   1.0376   12.914   11.123   14.243   16.191   11.726   15.307   3.9301   1.4928   3.7185   1.4414 0.2116354 2.075115 
1 1 1    0    2   51 o   4.2031   1.0627   18.722   11.329   20.776   16.155   16.734   15.893   4.3512   1.5143   4.0550   1.4913 0.2962575 2.125363 
1 1 1    0    2   52 o   5.5407   1.0343   36.839   11.640   38.711   16.465   34.969   16.458   5.6929   1.4439   5.3886   1.4812 0.3043537 2.068547 
1 1 1    0    2   53 o   9.4718   0.7485   97.888   13.938  123.329   20.584   76.348   18.941   10.674   0.9643   8.2698   1.1452 2.403979 1.497065 
1 1 1    0    3    1 o   33.356   0.7615  1113.98   50.804  1113.98   50.804   0.0000   0.0000   33.356   0.7615  ?   ?       ?      ? 
1 1 1    0    3    2 o   7.0680   0.5556   49.994   7.8543   49.994   7.8543   0.0000   0.0000   7.0680   0.5556  ?   ?       ?      ? 
1 1 1    0    3    3 o   19.906   0.5043  390.172   19.211  375.094   23.707  419.012   32.787   19.358   0.6123   20.453   0.8015 -1.095066 1.008635 
1 1 1    0    3    4 o   25.713   0.5568  664.326   27.068  668.995   33.302  655.235   46.466   25.853   0.6441   25.574   0.9085 0.2791729 1.113615 
1 1 1    0    3    5 o   31.726   0.6007  996.787   36.406  1044.98   62.057  971.498   44.954   32.299   0.9607   31.154   0.7215 1.144855 1.201419 
1 1 1    0    3    6 o   68.586   0.9536  4749.50  113.260  4649.70  225.241  4783.27  131.031   68.055   1.6549   69.116   0.9479 -1.061897 1.907106 
1 1 1    0    3    7 o   59.410   0.8470  3543.29   87.423  3520.17  173.713  3551.13  101.168   59.254   1.4658   59.565   0.8492 -0.3113213 1.694060 
1 1 1    0    3    8 o   53.485   0.8054  2928.81   74.093  2739.39  147.131  2993.17   85.761   52.279   1.4072   54.690   0.7841 -2.411049 1.610853 
1 1 1    0    3    9 o   83.569   1.1473  7144.97  164.683  6733.75  328.221  7283.33  190.381   81.860   2.0048   85.278   1.1162 -3.417870 2.294576 
1 1 1    0    3   10 o   67.322   0.9262  4518.59  108.620  4593.73  216.162  4493.21  125.632   67.655   1.5975   66.990   0.9377 0.6650696 1.852410 
1 1 1    0    3   11 o   39.660   0.6435  1572.53   44.553  1581.77   88.149  1569.36   51.634   39.722   1.1096   39.598   0.6520 0.1238556 1.286947 
1 1 1    0    3   12 o   46.689   0.7030  2159.86   57.508  2241.22  113.994  2132.09   66.605   47.240   1.2066   46.139   0.7218 1.100712 1.405972 
1 1 1    0    3   13 o   38.187   0.6324  1459.97   42.156  1467.70   83.390  1457.31   48.859   38.227   1.0907   38.146   0.6404 0.8108139E-01 1.264835 
1 1 1    0    3   14 o   38.072   0.6365  1453.60   42.264  1454.78   83.626  1453.20   48.979   38.054   1.0988   38.091   0.6429 -0.3677750E-01 1.273054 
1 1 1    0    3   15 o   41.351   0.6654  1715.29   47.968  1714.54   94.948  1715.55   55.582   41.315   1.1491   41.388   0.6715 -0.7284546E-01 1.330890 
1 1 1    0    3   16 o   46.040   0.7150  2138.44   57.198  2103.61  113.301  2150.36   66.262   45.748   1.2383   46.332   0.7151 -0.5843430 1.429949 
1 1 1    0    3   17 o   53.918   0.7821  2887.50   73.748  2975.21  146.354  2857.65   85.381   54.422   1.3446   53.414   0.7992 1.008118 1.564208 
1 1 1    0    3   18 o   78.655   1.0544  6171.48  144.489  6297.34  287.670  6129.01  167.096   79.107   1.8182   78.203   1.0683 0.9038544 2.108876 
1 1 1    0    3   19 o   91.343   1.2147  8409.06  192.251  8338.77  383.104  8432.72  222.263   90.972   2.1056   91.714   1.2117 -0.7427521 2.429381 
1 1 1    0    3   20 o   46.085   0.8829  2126.33   81.379   0.0000   0.0000  2126.33   81.379  ?   ?    46.085   0.8829      ?      ? 
1 1 1    0    3   21 o   59.714   0.9261  3609.71  103.576  3474.06  179.934  3676.93  126.666   58.840   1.5290   60.589   1.0453 -1.749126 1.852171 
1 1 1    0    3   22 o   68.074   1.6594  4651.91  225.930   0.0000   0.0000  4651.91  225.930  ?   ?    68.074   1.6594      ?      ? 
1 1 1    0    3   23 o   21.953   0.6741  483.722   29.516  500.984   40.729  464.631   42.833   22.368   0.9104   21.538   0.9944 0.8295555 1.348201 
1 1 1    0    3   24 o   20.000   0.9552  400.655   38.211  400.655   38.211   0.0000   0.0000   20.000   0.9552  ?   ?       ?      ? 
1 1 1    0    3   25 o   81.529   1.1722  6696.46  180.188  6730.71  221.017  6628.58  311.158   81.908   1.3492   81.151   1.9172 0.7574615 2.344308 
1 1 1    0    3   26 o   17.829   0.6134  314.129   20.685  305.644   25.253  331.429   36.059   17.473   0.7226   18.186   0.9914 -0.7130661 1.226806 
1 1 1    0    3   27 o   34.948   0.5507  1223.15   38.491  1236.69   54.509  1209.68   54.361   35.141   0.7756   34.755   0.7821 0.3862991 1.101418 
1 1 1    0    3   28 o   26.292   0.5125  692.290   26.890  755.101   38.437  632.080   37.633   27.462   0.6998   25.123   0.7490 2.338720 1.025047 
1 1 1    0    3   29 o   43.852   0.6195  1928.34   54.330  1946.07   76.671  1910.47   76.999   44.055   0.8702   43.649   0.8820 0.4063950 1.239016 
1 1 1    0    3   30 o   22.474   0.5090  506.127   22.874  517.703   32.481  494.738   32.218   22.729   0.7145   22.219   0.7250 0.5105228 1.017945 
1 1 1    0    3   31 o   21.185   0.5098  449.929   21.592  436.094   30.394  464.025   30.680   20.855   0.7287   21.514   0.7130 -0.6587219 1.019516 
1 1 1    0    3   32 o   25.272   0.5132  641.335   25.908  605.601   36.721  676.751   36.558   24.568   0.7473   25.976   0.7037 -1.408010 1.026478 
1 1 1    0    3   33 o   25.600   0.5152  657.710   26.380  656.325   37.287  659.097   37.326   25.573   0.7290   25.627   0.7283 -0.5404663E-01 1.030450 
1 1 1    0    3   34 o   9.9018   0.6550   98.702   12.954   92.680   18.307  104.740   18.333   9.5974   0.9537   10.206   0.8981 -0.6088791 1.310058 
1 1 1    0    3   35 o   12.347   0.7037  152.493   16.656  157.909   28.069  149.550   20.693   12.501   1.1227   12.192   0.8486 0.3081102 1.407315 
1 1 1    0    3   36 o   26.489   0.5178  704.677   27.426  685.443   38.712  724.058   38.860   26.125   0.7409   26.854   0.7236 -0.7284622 1.035591 
1 1 1    0    3   37 o   20.587   0.5153  426.058   21.215  435.808   30.144  416.487   29.863   20.821   0.7239   20.353   0.7336 0.4682159 1.030644 
1 1 1    0    3   38 o   16.426   0.5365  271.740   17.607  258.954   25.012  284.302   24.791   16.040   0.7797   16.812   0.7373 -0.7724686 1.073053 
1 1 1    0    3   39 o   15.537   0.5435  242.991   16.883  236.001   23.808  250.063   23.945   15.311   0.7775   15.763   0.7596 -0.4519701 1.086943 
1 1 1    0    3   40 o   13.430   0.8451  182.115   22.598  208.104   33.403  160.183   30.685   14.312   1.1669   12.547   1.2228 1.765188 1.690271 
1 1 1    0    3   41 o   9.4805   0.9134   90.147   15.944   96.283   29.267   87.557   19.013   9.6676   1.5137   9.2934   1.0229 0.3742514 1.826899 
1 1 1    0    3   42 o   5.6569   1.3330   31.930   18.012   40.670   25.122   22.685   25.837   6.1819   1.8714   5.1319   1.8989 1.050026 2.666091 
1 1 1    0    3   43 o   8.4878   1.1559   75.720   19.136   59.362   25.926   95.298   28.362   7.3802   1.7776   9.5953   1.4779 -2.215174 2.311740 
1 1 1    0    3   44 o   22.619   0.7528  520.960   34.005  500.146   46.575  544.723   49.764   22.142   1.0518   23.096   1.0773 -0.9544392 1.505594 
1 1 1    0    3   45 o   18.046   0.6444  326.270   22.399  312.115   27.866  352.111   37.652   17.542   0.7943   18.550   1.0149 -1.007721 1.288731 
1 1 1    0    3   46 f   13.182   0.7374  181.463   18.450  188.383   23.033  169.069   30.823   13.600   0.8468   12.764   1.2074 0.8355560 1.474755 
1 1 1    0    3   47 o   24.344   0.5334  603.698   25.944  629.460   36.504  577.403   36.881   24.881   0.7336   23.808   0.7746 1.073610 1.066804 
1 1 1    0    3   48 o   18.890   0.5399  364.206   20.383  380.980   28.938  347.687   28.717   19.329   0.7486   18.451   0.7782 0.8782787 1.079783 
1 1 1    0    3   49 o   11.690   0.6516  142.462   15.001  113.892   21.060  171.889   21.373   10.452   1.0074   12.927   0.8267 -2.474721 1.303174 
1 1 1    0    3   50 o   5.2873   1.0268   32.296   11.608   42.551   16.287   21.707   16.549   6.1180   1.3656   4.4565   1.5337 1.661464 2.053607 
1 1 1    0    3   51 o   11.057   0.6427  128.649   14.174  118.176   20.051  139.108   20.038   10.583   0.9473   11.530   0.8689 -0.9469337 1.285454 
1 1 1    0    3   52 f   3.8633   1.0399   14.884   11.182   12.000   16.636   17.261   15.101   3.7232   1.4845   4.0035   1.4565 -0.2802725 2.079727 
1 1 1    0    3   53 o   9.9853   0.7088  108.259   14.123  115.857   20.841  101.807   19.205   10.300   1.0117   9.6704   0.9930 0.6298065 1.417562 
1 1 1    0    4    0 o   4.1623   0.6462   17.334   5.3797   17.334   5.3797   0.0000   0.0000   4.1623   0.6462  ?   ?       ?      ? 
1 1 1    0    4    1 o   53.760   0.9773  2896.96  105.083  2896.96  105.083   0.0000   0.0000   53.760   0.9773  ?   ?       ?      ? 
1 1 1    0    4    2 f   46.354   0.7120  2153.58   66.009  2128.57   93.016  2178.94   93.689   46.082   1.0092   46.625   1.0047 -0.5425415 1.424084 
1 1 1    0    4    3 o   37.169   0.6515  1379.21   45.986  1369.05   56.638  1398.86   78.775   36.979   0.7658   37.359   1.0543 -0.3805428 1.303072 
1 1 1    0    4    4 o   37.868   0.6514  1412.07   47.050  1359.37   57.852  1515.02   80.862   36.850   0.7850   38.887   1.0397 -2.036678 1.302758 
1 1 1    0    4    5 o   51.542   0.8239  2704.35   79.834  2534.10  136.700  2792.48   98.348   50.273   1.3596   52.811   0.9311 -2.537834 1.647858 
1 1 1    0    4    6 o   80.407   1.1493  6499.69  174.505  6445.06  300.618  6527.45  214.309   80.108   1.8763   80.705   1.3277 -0.5971832 2.298576 
1 1 1    0    4    7 o   85.618   1.1519  7415.23  170.542  7228.16  339.495  7478.36  197.234   84.823   2.0012   86.413   1.1412 -1.589951 2.303742 
1 1 1    0    4    8 o   71.039   0.9673  5036.95  119.676  5099.96  238.018  5015.63  138.449   71.296   1.6692   70.781   0.9780 0.5152740 1.934629 
1 1 1    0    4    9 o   17.280   0.4745  297.062   14.441  302.422   28.280  295.171   16.796   17.383   0.8135   17.178   0.4889 0.2049122 0.9490520 
1 1 1    0    4   10 o   72.027   0.9739  5163.64  122.343  5288.28  243.437  5121.53  141.512   72.549   1.6777   71.506   0.9895 1.042831 1.947812 
1 1 1    0    4   11 o   16.884   0.4728  281.241   14.115  294.319   27.649  276.632   16.415   17.142   0.8065   16.627   0.4936 0.5145035 0.9455598 
1 1 1    0    4   12 o   50.876   0.7616  2611.93   67.276  2571.03  133.421  2625.88   77.905   50.559   1.3195   51.194   0.7609 -0.6352158 1.523136 
1 1 1    0    4   13 o   40.492   0.6657  1664.70   46.732  1605.93   92.414  1684.89   54.169   39.972   1.1560   41.013   0.6604 -1.041523 1.331333 
1 1 1    0    4   14 o   17.361   0.4832  295.485   14.856  315.734   29.170  288.393   17.263   17.747   0.8218   16.974   0.5085 0.7729950 0.9664152 
1 1 1    0    4   15 o   49.482   0.7417  2450.38   64.014  2472.30  126.892  2442.90   74.140   49.586   1.2795   49.379   0.7507 0.2069740 1.483495 
1 1 1    0    4   16 o   38.833   0.6292  1487.05   42.968  1563.63   84.972  1460.74   49.805   39.472   1.0764   38.194   0.6520 1.277134 1.258435 
1 1 1    0    4   17 f   40.946   0.6588  1672.11   47.214  1695.81   93.225  1663.94   54.756   41.121   1.1336   40.771   0.6715 0.3498878 1.317530 
1 1 1    0    4   18 o   29.115   0.5574  838.583   28.599  869.886   56.194  827.641   33.223   29.470   0.9534   28.760   0.5776 0.7094898 1.114730 
1 1 1    0    4   19 o   73.060   1.0040  5346.67  146.710   0.0000   0.0000  5346.67  146.710  ?   ?    73.060   1.0040      ?      ? 
1 1 1    0    4   20 o   54.109   0.8023  2930.59   86.828   0.0000   0.0000  2930.59   86.828  ?   ?    54.109   0.8023      ?      ? 
1 1 1    0    4   21 o   53.801   0.9773  2898.62  105.158   0.0000   0.0000  2898.62  105.158  ?   ?    53.801   0.9773      ?      ? 
1 1 1    0    4   22 o   59.064   1.0495  3501.96  123.883  3592.58  173.446  3407.59  177.001   59.849   1.4490   58.280   1.5186 1.569656 2.098970 
1 1 1    0    4   23 o   20.252   0.6679  412.615   26.915  435.143   36.923  387.068   39.318   20.847   0.8856   19.658   1.0001 1.188766 1.335814 
1 1 1    0    4   24 o   27.428   0.7150  753.677   39.209  755.625   54.817  751.637   56.104   27.465   0.9979   27.391   1.0241 0.7385254E-01 1.429952 
1 1 1    0    4   25 o   72.665   1.0740  5352.42  146.683  5451.74  179.993  5156.02  253.099   73.733   1.2206   71.596   1.7675 2.136864 2.148023 
1 1 1    0    4   26 o   63.866   0.9635  4113.46  116.036  4150.43  142.475  4040.63  199.972   64.338   1.1072   63.395   1.5772 0.9434662 1.927058 
1 1 1    0    4   27 o   26.595   0.6246  715.039   31.532  729.542   39.098  688.058   53.329   26.993   0.7242   26.197   1.0178 0.7951641 1.249197 
1 1 1    0    4   28 o   57.704   0.7301  3339.51   84.248  3405.17  119.144  3273.85  119.144   58.273   1.0223   57.135   1.0427 1.137852 1.460216 
1 1 1    0    4   29 o   22.783   0.5102  520.150   23.240  501.490   32.786  538.995   32.948   22.372   0.7328   23.194   0.7102 -0.8228855 1.020484 
1 1 1    0    4   30 o   23.097   0.5104  534.692   23.575  530.215   33.382  539.146   33.298   23.001   0.7257   23.194   0.7178 -0.1934643 1.020716 
1 1 1    0    4   31 o   41.786   0.6013  1752.82   50.240  1701.86   70.954  1804.06   71.147   41.174   0.8616   42.397   0.8391 -1.222469 1.202668 
1 1 1    0    4   32 o   8.3927   0.7533   71.100   12.468   87.035   18.012   56.441   17.275   9.3028   0.9681   7.4825   1.1544 1.820345 1.506596 
1 1 1    0    4   33 o   39.020   0.5845  1530.97   45.538  1423.61   64.264  1639.25   64.539   37.639   0.8537   40.401   0.7987 -2.762482 1.169086 
1 1 1    0    4   34 o   18.288   0.5175  335.663   18.923  344.435   26.920  327.095   26.606   18.525   0.7266   18.051   0.7370 0.4732990 1.034910 
1 1 1    0    4   35 o   52.649   0.6937  2794.51   73.033  2742.07  103.157  2847.21  103.411   52.150   0.9890   53.148   0.9729 -0.9974213 1.387319 
1 1 1    0    4   36 o   5.1724   1.0172   27.189   11.333   38.920   16.475   16.652   15.615   6.0739   1.3867   4.2708   1.4887 1.803052 2.034495 
1 1 1    0    4   37 o   14.144   0.5591  201.413   15.778  183.640   22.134  219.773   22.497   13.506   0.8194   14.782   0.7610 -1.275946 1.118278 
1 1 1    0    4   38 o   18.151   0.5249  332.377   18.990  304.169   27.038  359.838   26.678   17.384   0.7777   18.919   0.7051 -1.534920 1.049714 
1 1 1    0    4   39 o   21.985   0.5223  486.454   22.959  498.364   32.361  474.384   32.578   22.258   0.7270   21.712   0.7502 0.5462666 1.044671 
1 1 1    0    4   40 o   28.908   0.6837  866.052   36.551  787.151   63.902  904.418   44.560   27.840   1.1477   29.976   0.7433 -2.135643 1.367336 
1 1 1    0    4   41 o   30.419   0.6742  930.523   38.391  953.411   67.766  919.706   46.588   30.630   1.1062   30.208   0.7711 0.4221020 1.348446 
1 1 1    0    4   42 o   9.8058   1.4849   99.305   29.122   0.0000   0.0000   99.305   29.122  ?   ?    9.8058   1.4849      ?      ? 
1 1 1    0    4   43 o   17.114   0.7796  297.011   26.544  257.212   36.216  343.208   39.018   15.870   1.1410   18.358   1.0627 -2.487349 1.559224 
1 1 1    0    4   44 o   6.8269   1.2806   50.225   18.249   34.278   24.978   68.485   26.728   5.7351   1.8836   7.9186   1.7355 -2.183487 2.561256 
1 1 1    0    4   45 o   12.536   0.7458  157.579   17.820  149.714   21.855  173.180   30.779   12.122   0.9015   12.950   1.1884 -0.8274565 1.491632 
1 1 1    0    4   46 o   11.459   0.8009  140.717   17.218  152.908   21.580  119.368   28.559   12.241   0.8815   10.677   1.3374 1.563950 1.601784 
1 1 1    0    4   47 o   12.939   0.6080  171.553   15.698  184.879   22.220  158.274   22.180   13.453   0.8258   12.425   0.8925 1.027530 1.215980 
1 1 1    0    4   48 o   17.753   0.5461  321.996   19.352  348.826   27.597  296.039   27.143   18.493   0.7461   17.013   0.7977 1.480459 1.092295 
1 1 1    0    4   49 o   8.3029   0.7930   73.151   13.036   62.485   18.588   83.474   18.286   7.6673   1.2121   8.9384   1.0229 -1.271116 1.586054 
1 1 1    0    4   50 o   11.698   0.6302  143.690   14.645  159.407   20.484  127.258   20.946   12.391   0.8266   11.006   0.9516 1.385516 1.260448 
1 1 1    0    4   51 o   8.0442   0.7906   70.182   12.604   60.931   18.005   79.071   17.650   7.4743   1.2045   8.6141   1.0245 -1.139858 1.581241 
1 1 1    0    4   52 o   8.3485   0.8416   77.761   13.324  100.474   19.432   57.602   18.306   9.6583   1.0060   7.0388   1.3495 2.619519 1.683160 
1 1 1    0    4   53 o   10.009   0.7082  108.615   14.128  121.081   20.919   98.159   19.159   10.541   0.9922   9.4763   1.0109 1.064837 1.416471 
1 1 1    0    5    1 o   47.446   0.8562  2254.00   81.242  2254.00   81.242   0.0000   0.0000   47.446   0.8562  ?   ?       ?      ? 
1 1 1    0    5    2 f   58.536   0.8394  3435.70   98.235  3532.30  138.445  3337.76  139.410   59.368   1.1660   57.705   1.2080 1.662651 1.678896 
1 1 1    0    5    3 f   46.715   0.7575  2189.52   66.979  2196.94   82.430  2175.11  114.908   46.845   0.8798   46.586   1.2333 0.2589378 1.514953 
1 1 1    0    5    4 o   23.445   0.5451  557.673   24.068  573.479   29.664  527.224   41.173   23.941   0.6195   22.949   0.8970 0.9920959 1.090174 
1 1 1    0    5    5 o   45.727   0.6142  2092.79   56.173  2082.68   79.065  2103.09   79.820   45.616   0.8666   45.839   0.8707 -0.2228394 1.228461 
1 1 1    0    5    6 o   22.318   0.5347  501.506   22.712  488.236   38.320  508.692   28.198   22.086   0.8675   22.549   0.6253 -0.4626617 1.069349 
1 1 1    0    5    7 o   43.719   0.6725  1894.03   51.663  1953.92  101.850  1873.28   59.948   44.168   1.1530   43.269   0.6927 0.8992348 1.345076 
1 1 1    0    5    8 o   79.497   1.0612  6305.97  146.991  6403.15  292.299  6273.08  170.059   79.849   1.8303   79.144   1.0744 0.7045212 2.122339 
1 1 1    0    5    9 o   23.146   0.5077  535.262   20.673  538.115   40.428  534.252   24.055   23.184   0.8719   23.109   0.5205 0.7461739E-01 1.015437 
1 1 1    0    5   10 o   18.716   0.4707  339.940   15.716  374.262   30.710  327.764   18.292   19.332   0.7943   18.099   0.5053 1.233181 0.9413986 
1 1 1    0    5   11 o   28.719   0.5603  839.797   27.963  799.167   54.925  854.013   32.488   28.229   0.9728   29.210   0.5561 -0.9808941 1.120582 
1 1 1    0    5   12 o   53.528   0.7743  2845.72   72.597  2945.04  143.859  2811.79   84.090   54.092   1.3298   52.965   0.7938 1.127136 1.548692 
1 1 1    0    5   13 o   52.257   0.7746  2748.67   70.454  2732.48  139.558  2754.21   81.619   52.095   1.3395   52.420   0.7785 -0.3252258 1.549272 
1 1 1    0    5   14 o   36.478   0.6111  1316.65   39.227  1370.73   77.309  1297.90   45.523   36.955   1.0460   36.002   0.6322 0.9528008 1.222223 
1 1 1    0    5   15 o   12.493   0.5071  160.606   10.949  147.847   21.494  165.077   12.723   12.143   0.8850   12.843   0.4953 -0.6997471 1.014213 
1 1 1    0    5   16 o   41.036   0.6750  1715.21   47.973  1633.63   94.714  1743.36   55.638   40.343   1.1738   41.729   0.6667 -1.385231 1.349944 
1 1 1    0    5   17 o   65.183   0.8924  4190.84  102.027  4412.23  202.598  4115.62  118.094   66.268   1.5286   64.098   0.9212 2.170120 1.784738 
1 1 1    0    5   18 o   56.828   0.8465  3308.82   82.822  3096.88  164.212  3381.12   95.915   55.544   1.4782   58.113   0.8252 -2.569218 1.692982 
1 1 1    0    5   19 o   65.574   0.9207  4305.75  120.750   0.0000   0.0000  4305.75  120.750  ?   ?    65.574   0.9207      ?      ? 
1 1 1    0    5   20 o   18.102   0.5301  327.803   19.192   0.0000   0.0000  327.803   19.192  ?   ?    18.102   0.5301      ?      ? 
1 1 1    0    5   21 o   25.675   0.5585  659.500   28.677   0.0000   0.0000  659.500   28.677  ?   ?    25.675   0.5585      ?      ? 
1 1 1    0    5   22 o   76.229   1.2860  5846.24  195.816  6116.44  275.056  5568.57  278.835   78.028   1.7625   74.430   1.8731 3.598694 2.572010 
1 1 1    0    5   23 o   55.950   1.0071  3140.99  112.671  3128.79  157.569  3153.75  161.173   55.840   1.4109   56.059   1.4375 -0.2185783 2.014217 
1 1 1    0    5   24 o   12.282   0.7501  151.317   18.404  146.440   26.388  155.936   25.681   12.089   1.0914   12.476   1.0292 -0.3872299 1.500161 
1 1 1    0    5   25 o   22.502   0.5926  509.843   25.446  516.597   31.684  497.569   42.711   22.718   0.6973   22.286   0.9583 0.4320011 1.185129 
1 1 1    0    5   26 o   52.504   0.8375  2781.25   83.005  2814.58  102.100  2716.29  142.547   52.998   0.9632   52.010   1.3704 0.9882202 1.675050 
1 1 1    0    5   27 o   43.522   0.7333  1873.62   60.775  1817.89   74.708  1982.67  104.502   42.595   0.8770   44.449   1.1755 -1.853996 1.466593 
1 1 1    0    5   28 o   36.666   0.5654  1347.18   41.440  1403.89   58.748  1291.02   58.462   37.436   0.7847   35.897   0.8143 1.538841 1.130828 
1 1 1    0    5   29 o   51.239   0.6794  2634.94   69.617  2672.92   98.454  2596.96   98.451   51.609   0.9538   50.868   0.9677 0.7411766 1.358780 
1 1 1    0    5   30 o   18.898   0.5160  358.178   19.489  345.133   27.655  371.050   27.471   18.555   0.7452   19.241   0.7139 -0.6860065 1.031959 
1 1 1    0    5   31 o   43.683   0.6167  1916.09   53.875  1880.90   76.054  1951.54   76.329   43.279   0.8787   44.086   0.8657 -0.8079567 1.233457 
1 1 1    0    5   32 o   28.011   0.5199  787.551   29.114  763.727   41.254  811.190   41.094   27.587   0.7477   28.435   0.7226 -0.8475800 1.039801 
1 1 1    0    5   33 o   2.9858   0.9180  -2.3690   10.218  -2.6003   14.700  -2.1527   14.214   3.0014   1.3070   2.9702   1.2893 0.3113961E-01 1.835944 
1 1 1    0    5   34 o   18.954   0.5152  360.740   19.526  353.075   27.686  368.325   27.544   18.753   0.7382   19.155   0.7190 -0.4026794 1.030452 
1 1 1    0    5   35 f   32.428   0.5431  1056.79   35.222  1050.43   49.817  1063.16   49.806   32.330   0.7704   32.527   0.7656 -0.1963348 1.086167 
1 1 1    0    5   36 o   6.8051   0.9182   49.158   12.054   69.149   17.173   29.743   16.923   8.2776   1.0373   5.3327   1.5154 2.944885 1.836391 
1 1 1    0    5   37 o   2.8197   0.8860  -6.6428   10.291 -14.3439   14.759   0.6453   14.358   2.5173   1.1774   3.1220   1.3242 -0.6046844 1.771979 
1 1 1    0    5   38 o   12.072   0.6020  146.856   14.533  144.010   20.428  149.774   20.681   11.953   0.8545   12.190   0.8482 -0.2375650 1.204046 
1 1 1    0    5   39 o   17.832   0.5336  320.372   18.988  346.415   26.947  294.689   26.760   18.557   0.7261   17.107   0.7821 1.449585 1.067201 
1 1 1    0    5   40 o   21.583   0.6419  464.708   26.094  487.557   45.773  453.708   31.761   21.937   1.0433   21.229   0.7480 0.7082787 1.283750 
1 1 1    0    5   41 f   15.014   0.7460  239.291   20.047  203.982   36.348  254.728   24.033   14.128   1.2864   15.900   0.7558 -1.772193 1.491985 
1 1 1    0    5   42 o   4.3396   1.1679   14.535   13.627   13.056   22.982   15.337   16.924   4.4606   1.7555   4.2185   1.5408 0.2421155 2.335736 
1 1 1    0    5   43 o   4.5698   1.2681   13.897   16.943   10.135   23.281   18.134   24.706   4.3248   1.7450   4.8148   1.8404 -0.4899793 2.536155 
1 1 1    0    5   44 o   8.5445   1.1574   78.654   19.239   85.111   26.210   71.110   28.331   9.0459   1.4487   8.0432   1.8054 1.002724 2.314819 
1 1 1    0    5   45 o   12.076   0.7613  152.535   17.416  159.052   21.723  140.807   29.140   12.500   0.8689   11.652   1.2504 0.8480234 1.522690 
1 1 1    0    5   46 o   4.5764   1.1953   18.504   13.980   16.648   17.391   21.894   23.506   4.2739   1.5618   4.8789   1.8101 -0.6050448 2.390698 
1 1 1    0    5   47 o   12.361   0.7275  153.827   17.289  143.659   21.371  173.087   29.412   11.832   0.9031   12.890   1.1408 -1.058147 1.455015 
1 1 1    0    5   48 o   6.3488   0.9829   44.685   12.538   29.665   17.779   59.544   17.684   5.1696   1.5764   7.5281   1.1745 -2.358565 1.965855 
1 1 1    0    5   49 o   14.162   0.5721  206.383   16.204  207.078   22.923  205.690   22.908   14.187   0.8079   14.138   0.8101 0.4873085E-01 1.144136 
1 1 1    0    5   50 o   5.2324   1.0457   31.560   11.815   41.763   16.826   21.638   16.594   6.0225   1.4200   4.4423   1.5354 1.580203 2.091415 
1 1 1    0    5   51 o   15.795   0.5545  259.433   17.513  253.476   24.859  265.302   24.675   15.606   0.7965   15.985   0.7718 -0.3789902 1.109090 
1 1 1    0    5   52 o   8.3340   0.8004   76.959   13.194   68.452   19.258   84.485   18.113   7.8282   1.2300   8.8397   1.0245 -1.011518 1.600826 
1 1 1    0    5   53 o   9.8720   0.7175  107.296   14.033  100.313   20.805  113.125   19.009   9.5059   1.0943   10.238   0.9283 -0.7321415 1.435036 
1 1 1    0    6    0 o  148.344   3.2520 22155.29  964.843 22155.29  964.843   0.0000   0.0000  148.344   3.2520  ?   ?       ?      ? 
1 1 1    0    6    1 o   40.645   0.6451  1653.14   52.404  1564.48   73.351  1745.57   74.894   39.532   0.9277   41.759   0.8967 -2.226810 1.290291 
1 1 1    0    6    2 o   31.279   0.5805  978.787   36.304  952.870   50.809  1005.82   51.891   30.856   0.8233   31.702   0.8184 -0.8458958 1.160902 
1 1 1    0    6    3 o   54.878   0.8223  3016.24   90.253  3000.12  127.114  3032.64  128.166   54.730   1.1613   55.025   1.1646 -0.2956085 1.644659 
1 1 1    0    6    4 o   34.512   0.6354  1194.66   41.490  1199.86   51.049  1184.53   71.210   34.628   0.7371   34.396   1.0352 0.2324104 1.270779 
1 1 1    0    6    5 o   44.352   0.7364  1981.84   61.556  2006.91   75.603  1932.53  106.021   44.780   0.8442   43.923   1.2069 0.8566780 1.472816 
1 1 1    0    6    6 o   32.415   0.6070  1043.86   37.661  1078.33   63.704  1025.34   46.694   32.819   0.9705   32.011   0.7294 0.8086777 1.214035 
1 1 1    0    6    7 o   78.669   1.1138  6164.95  166.298  6347.52  286.147  6071.85  204.351   79.503   1.7996   77.834   1.3127 1.668762 2.227512 
1 1 1    0    6    8 o   32.182   0.5893  1059.92   32.919  990.155   64.473  1084.52   38.285   31.441   1.0253   32.923   0.5814 -1.482492 1.178697 
1 1 1    0    6    9 o   27.167   0.5379  742.178   25.633  732.267   50.102  745.692   29.834   27.035   0.9266   27.299   0.5464 -0.2632275 1.075731 
1 1 1    0    6   10 o   4.9659   0.6400   28.592   5.1659   19.120   10.259   31.809   5.9792   4.2942   1.1650   5.6376   0.5303 -1.343439 1.279998 
1 1 1    0    6   11 o   29.013   0.5472  833.992   28.009  863.859   54.916  823.491   32.563   29.345   0.9357   28.680   0.5677 0.6654911 1.094424 
1 1 1    0    6   12 o   11.943   0.4917  145.490   10.262  137.561   19.952  148.341   11.965   11.712   0.8518   12.174   0.4914 -0.4616251 0.9833674 
1 1 1    0    6   13 o   40.813   0.6473  1644.71   46.518  1725.30   91.734  1616.81   53.973   41.448   1.1066   40.178   0.6717 1.269829 1.294518 
1 1 1    0    6   14 o   14.319   0.4770  200.327   12.144  216.336   23.752  194.661   14.130   14.692   0.8083   13.946   0.5066 0.7461004 0.9539571 
1 1 1    0    6   15 o   16.701   0.5124  288.854   14.782  260.438   28.877  298.945   17.208   16.118   0.8958   17.283   0.4978 -1.165241 1.024806 
1 1 1    0    6   16 o   71.108   0.9601  5008.26  119.504  5221.45  237.454  4935.94  138.294   72.038   1.6481   70.179   0.9853 1.858818 1.920188 
1 1 1    0    6   17 o   9.7424   0.5197   92.721   9.0627  100.127   17.539   90.024   10.585   9.9993   0.8770   9.4854   0.5580 0.5139265 1.039465 
1 1 1    0    6   18 o   24.590   0.5464  604.947   26.869   0.0000   0.0000  604.947   26.869  ?   ?    24.590   0.5464      ?      ? 
1 1 1    0    6   19 o   50.158   0.7605  2517.95   76.291   0.0000   0.0000  2517.95   76.291  ?   ?    50.158   0.7605      ?      ? 
1 1 1    0    6   20 o   57.292   0.8349  3285.78   95.672   0.0000   0.0000  3285.78   95.672  ?   ?    57.292   0.8349      ?      ? 
1 1 1    0    6   21 o   31.934   0.7366  1020.56   47.042   0.0000   0.0000  1020.56   47.042  ?   ?    31.934   0.7366      ?      ? 
1 1 1    0    6   22 o   26.104   0.6910  682.851   36.005  689.711   49.561  675.185   52.394   26.244   0.9442   25.963   1.0090 0.2804565 1.381920 
1 1 1    0    6   23 o   43.664   0.8690  1915.24   75.743  2006.61  105.733  1818.93  108.558   44.741   1.1816   42.588   1.2745 2.152172 1.737981 
1 1 1    0    6   24 o   62.303   0.9518  3896.00  111.336  3899.87  135.843  3888.09  194.321   62.384   1.0888   62.222   1.5615 0.1624756 1.903617 
1 1 1    0    6   25 o   38.807   0.7069  1530.20   51.640  1573.91   63.632  1445.86   88.381   39.645   0.8025   37.970   1.1638 1.675625 1.413702 
1 1 1    0    6   26 o   39.734   0.7086  1591.97   53.298  1612.43   65.762  1552.81   90.982   40.124   0.8195   39.345   1.1562 0.7790298 1.417184 
1 1 1    0    6   27 o   29.955   0.6361  897.660   36.188  894.421   44.622  903.882   61.851   29.885   0.7466   30.024   1.0300 -0.1382198 1.272129 
1 1 1    0    6   28 o   27.663   0.5176  766.438   28.634  779.364   40.797  753.887   40.199   27.893   0.7313   27.433   0.7327 0.4597759 1.035195 
1 1 1    0    6   29 o   46.059   0.6341  2128.80   58.393  2056.74   82.527  2201.05   82.633   45.276   0.9114   46.843   0.8820 -1.566441 1.268294 
1 1 1    0    6   30 o   39.315   0.5837  1550.80   45.889  1511.71   64.832  1590.04   64.961   38.817   0.8351   39.813   0.8158 -0.9958267 1.167450 
1 1 1    0    6   31 o   16.548   0.5255  275.057   17.369  264.967   24.908  284.607   24.232   16.251   0.7664   16.845   0.7193 -0.5948505 1.051016 
1 1 1    0    6   32 o   14.909   0.5450  223.155   16.225  239.939   23.158  206.974   22.738   15.462   0.7489   14.357   0.7919 1.104476 1.089914 
1 1 1    0    6   33 o   14.454   0.5461  209.737   15.786  208.506   22.350  210.962   22.299   14.411   0.7754   14.496   0.7691 -0.8510780E-01 1.092163 
1 1 1    0    6   34 o   37.823   0.5760  1437.97   43.568  1430.05   61.564  1445.91   61.665   37.718   0.8161   37.927   0.8129 -0.2092361 1.151914 
1 1 1    0    6   35 o   13.672   0.5598  187.931   15.299  181.185   21.642  194.669   21.630   13.426   0.8060   13.919   0.7770 -0.4931736 1.119505 
1 1 1    0    6   36 o   22.147   0.5119  492.911   22.670  487.612   32.129  498.166   31.993   22.027   0.7293   22.266   0.7184 -0.2387295 1.023721 
1 1 1    0    6   37 o   33.243   0.5483  1111.94   36.453  1096.36   51.474  1127.61   51.631   33.008   0.7797   33.477   0.7711 -0.4693680 1.096640 
1 1 1    0    6   38 o   21.237   0.5155  453.880   21.881  435.663   30.976  472.021   30.912   20.809   0.7443   21.666   0.7134 -0.8562431 1.030964 
1 1 1    0    6   39 o   28.339   0.6577  810.880   34.873  811.548   61.263  810.560   42.416   28.298   1.0825   28.380   0.7473 -0.8153915E-01 1.315370 
1 1 1    0    6   40 o   14.283   0.7306  204.456   19.411  212.864   34.800  200.659   23.388   14.460   1.2033   14.105   0.8290 0.3551073 1.461220 
1 1 1    0    6   41 o   4.9148   1.1605   24.527   13.582   10.820   24.441   30.651   16.337   4.4572   1.7917   5.3725   1.4754 -0.9153285 2.320937 
1 1 1    0    6   42 o   23.257   0.6320  552.286   27.989  531.825   46.978  563.545   34.850   22.875   1.0269   23.640   0.7371 -0.7648010 1.264025 
1 1 1    0    6   43 o   6.7144   1.2973   49.618   18.230   59.943   25.050   37.994   26.580   7.4182   1.7216   6.0106   1.9411 1.407610 2.594572 
1 1 1    0    6   44 o   13.664   0.7402  188.227   18.920  183.669   22.888  198.060   33.619   13.456   0.8505   13.872   1.2118 -0.4161301 1.480441 
1 1 1    0    6   45 o   15.621   0.8101  247.925   25.310  247.925   25.310   0.0000   0.0000   15.621   0.8101  ?   ?       ?      ? 
1 1 1    0    6   46 o   14.914   0.6706  222.426   19.293  207.869   23.957  249.288   32.544   14.277   0.8390   15.551   1.0464 -1.274111 1.341208 
1 1 1    0    6   47 o   9.4217   0.8569   90.751   15.685   83.972   19.668  102.597   25.998   8.9900   1.0939   9.8534   1.3192 -0.8634253 1.713744 
1 1 1    0    6   48 o   13.701   0.5830  192.590   15.963  202.096   22.651  183.211   22.499   14.044   0.8064   13.357   0.8422 0.6868229 1.166036 
1 1 1    0    6   49 o   2.9079   0.9177  -5.2985   11.062   1.7364   15.786 -12.0859   15.505   3.2089   1.3755   2.6068   1.2151 0.6020231 1.835364 
1 1 1    0    6   50 o   7.8874   0.8840   70.726   12.707  105.607   18.345   38.553   17.619   10.038   0.9138   5.7365   1.5137 4.301744 1.768095 
1 1 1    0    6   51 o   12.634   0.5976  167.265   15.098  168.828   21.234  165.667   21.472   12.700   0.8360   12.568   0.8542 0.1318045 1.195193 
1 1 1    0    6   52 f   2.9063   0.9231  -2.7558   11.101  -4.0696   16.992  -1.7776   14.662   2.9596   1.3391   2.8530   1.2710 0.1066430 1.846256 
1 1 1    0    7    1 o   48.309   0.7642  2353.08   68.826  2382.39   83.671  2291.77  121.033   48.789   0.8575   47.828   1.2653 0.9608574 1.528471 
1 1 1    0    7    2 o   56.226   0.7950  3165.59   89.373  3050.48  125.588  3283.70  127.212   55.190   1.1378   57.263   1.1108 -2.072891 1.590090 
1 1 1    0    7    3 f   75.678   1.0208  5741.21  154.479  5586.40  217.705  5898.21  219.236   74.649   1.4582   76.707   1.4290 -2.058800 2.041688 
1 1 1    0    7    4 f   51.085   0.7942  2592.71   77.022  2548.41   94.617  2679.73  132.610   50.455   0.9376   51.715   1.2821 -1.259792 1.588410 
1 1 1    0    7    5 o   56.610   0.8602  3191.65   92.267  3151.88  113.235  3270.21  159.162   56.105   1.0091   57.115   1.3933 -1.009853 1.720396 
1 1 1    0    7    6 o   51.266   0.6631  2631.68   67.977  2644.64   95.498  2618.36   96.782   51.394   0.9291   51.137   0.9463 0.2571373 1.326143 
1 1 1    0    7    7 o   12.865   0.4930  165.095   12.163  167.566   20.395  163.732   15.153   12.938   0.7882   12.792   0.5923 0.1458225 0.9859416 
1 1 1    0    7    8 o   28.357   0.5790  800.690   31.408  821.398   53.096  789.545   38.954   28.631   0.9273   28.083   0.6936 0.5480919 1.157933 
1 1 1    0    7    9 o   20.300   0.5090  425.010   17.927  387.926   34.904  438.297   20.893   19.673   0.8871   20.928   0.4992 -1.255186 1.017915 
1 1 1    0    7   10 o   55.295   0.7945  3044.64   76.938  3127.11  152.188  3016.33   89.173   55.735   1.3653   54.856   0.8128 0.8784943 1.588916 
1 1 1    0    7   11 o   50.559   0.7400  2522.16   65.850  2662.04  130.113  2474.00   76.350   51.436   1.2648   49.683   0.7684 1.753456 1.479903 
1 1 1    0    7   12 o   50.157   0.7529  2535.33   65.769  2506.92  129.977  2545.10   76.252   49.917   1.3019   50.397   0.7565 -0.4799309 1.505757 
1 1 1    0    7   13 o   33.468   0.5920  1121.97   34.736  1124.35   68.215  1121.14   40.361   33.473   1.0190   33.463   0.6031 0.9986877E-02 1.184048 
1 1 1    0    7   14 o   35.491   0.6243  1288.43   38.392  1211.19   75.477  1315.39   44.592   34.735   1.0865   36.246   0.6151 -1.510532 1.248502 
1 1 1    0    7   15 o   24.175   0.5130  570.980   22.056  616.316   43.117  554.912   25.668   24.802   0.8692   23.548   0.5450 1.254532 1.025955 
1 1 1    0    7   16 o   14.009   0.4986  196.626   12.235  196.063   24.036  196.823   14.215   13.992   0.8589   14.026   0.5067 -0.3363705E-01 0.9972540 
1 1 1    0    7   17 o   68.348   0.9431  4673.56  112.289  4711.13  222.947  4660.79  129.980   68.480   1.6278   68.216   0.9527 0.2639847 1.886117 
1 1 1    0    7   18 o   21.372   0.5341  456.983   22.830   0.0000   0.0000  456.983   22.830  ?   ?    21.372   0.5341      ?      ? 
1 1 1    0    7   19 f   9.1863   0.5895   84.431   10.831   0.0000   0.0000   84.431   10.831  ?   ?    9.1863   0.5895      ?      ? 
1 1 1    0    7   20 o   63.630   0.9014  4053.53  114.710   0.0000   0.0000  4053.53  114.710  ?   ?    63.630   0.9014      ?      ? 
1 1 1    0    7   21 o   42.369   0.7181  1790.78   57.835  1820.60   98.913  1775.29   71.291   42.627   1.1602   42.112   0.8464 0.5144463 1.436168 
1 1 1    0    7   22 o   87.207   1.2288  7612.34  202.867  7741.57  349.802  7546.84  249.022   87.692   1.9945   86.722   1.4358 0.9701691 2.457523 
1 1 1    0    7   23 o   69.713   1.1930  4885.38  166.279  4960.04  233.281  4808.28  237.072   70.260   1.6601   69.166   1.7138 1.094017 2.386028 
1 1 1    0    7   24 o   37.635   0.7318  1464.70   50.747  1545.23   61.837  1298.61   88.807   39.286   0.7870   35.984   1.2340 3.302307 1.463590 
1 1 1    0    7   25 o   7.8267   0.8980   63.860   12.991   67.249   16.285   57.929   21.545   8.1917   0.9940   7.4616   1.4958 0.7301269 1.795937 
1 1 1    0    7   26 o   24.036   0.5863  568.135   27.352  537.423   34.325  621.564   45.273   23.167   0.7408   24.906   0.9089 -1.739109 1.172557 
1 1 1    0    7   27 o   9.8809   0.7338   98.097   14.393   99.488   19.287   96.348   21.621   9.9620   0.9680   9.7999   1.1031 0.1621122 1.467623 
1 1 1    0    7   28 o   49.216   0.7857  2391.62   73.718  2301.07   90.584  2569.20  126.852   47.891   0.9457   50.541   1.2549 -2.650173 1.571402 
1 1 1    0    7   29 f   7.0376   0.7905   49.555   11.062   51.866   16.705   47.750   14.763   7.1815   1.1631   6.8937   1.0707 0.2878475 1.580907 
1 1 1    0    7   30 o   23.087   0.5051  534.994   23.290  504.630   33.043  564.972   32.832   22.433   0.7365   23.740   0.6915 -1.307220 1.010213 
1 1 1    0    7   31 o   11.794   0.6070  140.363   14.244  126.123   20.377  153.970   19.919   11.203   0.9094   12.385   0.8042 -1.181747 1.213995 
1 1 1    0    7   32 o   29.817   0.5301  893.256   31.566  948.192   44.643  838.331   44.639   30.738   0.7262   28.896   0.7724 1.842237 1.060170 
1 1 1    0    7   33 o   25.172   0.5124  635.885   25.795  644.045   36.581  627.813   36.379   25.333   0.7220   25.011   0.7273 0.3219299 1.024771 
1 1 1    0    7   34 o   42.227   0.6072  1794.35   51.257  1735.12   72.395  1853.88   72.583   41.524   0.8717   42.930   0.8454 -1.405521 1.214304 
1 1 1    0    7   35 o   14.805   0.5506  220.190   16.302  223.201   23.155  217.230   22.956   14.905   0.7767   14.704   0.7806 0.2010736 1.101216 
1 1 1    0    7   36 f   19.118   0.5138  367.673   19.625  348.370   27.744  387.003   27.764   18.613   0.7453   19.624   0.7074 -1.010298 1.027558 
1 1 1    0    7   37 o   18.538   0.5221  345.655   19.353  342.626   27.498  348.627   27.243   18.456   0.7450   18.619   0.7316 -0.1628475 1.044120 
1 1 1    0    7   38 o   17.984   0.5199  325.267   18.695  313.956   26.232  336.941   26.649   17.665   0.7425   18.302   0.7280 -0.6373558 1.039871 
1 1 1    0    7   39 o   27.008   0.6594  734.906   33.256  742.015   58.768  731.557   40.336   27.055   1.0861   26.960   0.7481 0.9544945E-01 1.318783 
1 1 1    0    7   40 o   10.975   0.7989  120.725   16.450  127.438   29.100  117.573   19.942   11.167   1.3030   10.784   0.9246 0.3832350 1.597709 
1 1 1    0    7   41 f   11.669   0.8893  137.667   20.756   0.0000   0.0000  137.667   20.756  ?   ?    11.669   0.8893      ?      ? 
1 1 1    0    7   42 o   5.5311   1.1547   33.840   13.962   19.633   24.008   41.101   17.163   4.8656   1.8245   6.1965   1.4159 -1.330872 2.309441 
1 1 1    0    7   43 o   14.704   0.8144  220.418   23.894  201.474   32.751  241.975   34.937   14.026   1.1675   15.381   1.1357 -1.354988 1.628772 
1 1 1    0    7   44 o   13.014   0.8049  184.518   18.829  202.066   22.882  147.723   33.134   14.117   0.8105   11.912   1.3908 2.205078 1.609725 
1 1 1    0    7   45 o   11.929   0.7692  137.995   17.480  120.534   21.189  175.191   30.926   10.850   0.9764   13.008   1.1887 -2.157715 1.538365 
1 1 1    0    7   46 o   8.0031   0.9886   68.359   14.823   67.371   18.531   70.113   24.699   8.0511   1.1509   7.9551   1.6077 0.9599209E-01 1.977165 
1 1 1    0    7   47 o   7.3493   1.0827   63.409   14.836   72.284   18.322   46.507   25.285   8.3349   1.0991   6.3637   1.8658 1.971114 2.165439 
1 1 1    0    7   48 o   5.4411   1.0333   33.483   11.923   21.956   17.248   44.034   16.501   4.5718   1.5662   6.3103   1.3484 -1.738414 2.066642 
1 1 1    0    7   49 o   3.4566   1.0002   6.6977   11.042   3.8869   15.476   9.6126   15.760   3.2831   1.3827   3.6301   1.4457 -0.3469806 2.000475 
1 1 1    0    7   50 o   5.8277   1.0065   39.159   11.735   47.581   16.959   31.422   16.255   6.4642   1.3551   5.1913   1.4886 1.272911 2.012964 
1 1 1    0    7   51 o   2.4515   0.8233 -15.9284   10.685  -9.3198   16.601 -20.6026   13.962   2.7567   1.2754   2.1462   1.0413 0.6104636 1.646530 
1 1 1    0    7   52 o   4.9222   0.9905   29.095   11.740   9.2135   17.290   46.099   15.990   3.5736   1.4799   6.2709   1.3169 -2.697370 1.981004 
1 1 1    0    8    0 o   36.365   0.9916  1323.25   72.116  1323.25   72.116   0.0000   0.0000   36.365   0.9916  ?   ?       ?      ? 
1 1 1    0    8    1 o   18.168   0.4677  324.046   15.776  314.057   18.911  346.913   28.611   17.718   0.5336   18.619   0.7683 -0.9001446 0.9354837 
1 1 1    0    8    2 o   68.047   0.9158  4642.99  124.565  4769.69  175.105  4513.19  177.237   68.990   1.2691   67.104   1.3206 1.886589 1.831544 
1 1 1    0    8    3 o   42.320   0.8052  1793.76   68.143  1748.54   95.577  1840.50   97.181   41.778   1.1439   42.863   1.1336 -1.085243 1.610450 
1 1 1    0    8    4 o   45.805   0.7403  2085.63   64.393  2051.83   79.145  2151.80  110.751   45.271   0.8741   46.338   1.1950 -1.066669 1.480611 
1 1 1    0    8    5 o   33.466   0.6122  1107.72   38.977  1078.27   47.895  1165.49   67.070   32.821   0.7296   34.110   0.9831 -1.288506 1.224314 
1 1 1    0    8    6 o   43.826   0.6000  1923.59   52.524  1797.19   73.636  2054.51   74.943   42.358   0.8692   45.293   0.8273 -2.934528 1.199983 
1 1 1    0    8    7 f   19.620   0.5330  394.988   19.806  354.663   32.990  417.716   24.767   18.812   0.8768   20.428   0.6062 -1.615305 1.065966 
1 1 1    0    8    8 o   49.961   0.7935  2509.78   75.294  2495.11  128.261  2517.50   93.007   49.817   1.2873   50.105   0.9281 -0.2875595 1.587015 
1 1 1    0    8    9 o   58.946   0.8196  3415.88   85.171  3653.56  168.370  3334.14   98.735   60.228   1.3978   57.664   0.8561 2.563629 1.639125 
1 1 1    0    8   10 o   35.568   0.5958  1247.07   37.483  1314.71   73.490  1223.28   43.578   36.187   1.0154   34.949   0.6234 1.237736 1.191537 
1 1 1    0    8   11 o   46.400   0.7248  2195.01   58.301  2092.42  114.943  2230.55   67.649   45.614   1.2600   47.185   0.7168 -1.571514 1.449604 
1 1 1    0    8   12 o   26.718   0.5381  714.438   25.288  716.870   49.427  713.576   29.431   26.736   0.9244   26.699   0.5512 0.3684235E-01 1.076203 
1 1 1    0    8   13 o   43.085   0.6883  1881.88   51.556  1822.08  101.627  1902.60   59.826   42.585   1.1932   43.585   0.6863 -0.9994125 1.376517 
1 1 1    0    8   14 o   27.147   0.5438  737.452   25.967  739.395   50.750  736.763   30.222   27.161   0.9343   27.132   0.5569 0.2854156E-01 1.087663 
1 1 1    0    8   15 o   60.977   0.8688  3748.22   92.058  3692.05  182.418  3767.41  106.632   60.623   1.5045   61.332   0.8693 -0.7093620 1.737617 
1 1 1    0    8   16 o   36.676   0.6193  1340.20   39.878  1361.14   78.402  1332.89   46.316   36.857   1.0636   36.496   0.6345 0.3609619 1.238501 
1 1 1    0    8   17 o   46.291   0.6829  2068.45   56.169  2315.75  110.871  1983.06   65.149   48.070   1.1532   44.512   0.7318 3.557980 1.365819 
1 1 1    0    8   18 o   50.294   0.7637  2531.68   76.822   0.0000   0.0000  2531.68   76.822  ?   ?    50.294   0.7637      ?      ? 
1 1 1    0    8   19 o   40.246   0.6664  1620.79   53.637   0.0000   0.0000  1620.79   53.637  ?   ?    40.246   0.6664      ?      ? 
1 1 1    0    8   20 o  109.453   1.4281 12014.18  312.611   0.0000   0.0000 12014.18  312.611  ?   ?   109.453   1.4281      ?      ? 
1 1 1    0    8   21 o   61.058   0.9218  3742.47  106.482  3725.04  182.924  3751.41  130.956   60.923   1.5013   61.193   1.0700 -0.2694092 1.843575 
1 1 1    0    8   22 o   36.928   0.6502  1320.16   46.218  1530.64   78.898  1210.20   57.027   39.089   1.0092   34.767   0.8201 4.321045 1.300441 
1 1 1    0    8   23 o   31.837   0.7508  1016.56   47.757  1044.40   66.613  987.123   68.503   32.287   1.0316   31.386   1.0913 0.9013309 1.501690 
1 1 1    0    8   24 f   71.386   1.0526  5106.06  141.306  5079.51  172.434  5160.35  246.560   71.160   1.2116   71.611   1.7215 -0.4511414 2.105127 
1 1 1    0    8   25 o   10.379   0.8147  116.909   15.544  141.230   19.943   79.269   24.810   11.875   0.8397   8.8836   1.3964 2.990899 1.629423 
1 1 1    0    8   26 o   60.851   0.9307  3734.71  106.840  3766.42  131.230  3672.36  183.997   61.281   1.0707   60.420   1.5226 0.8606033 1.861421 
1 1 1    0    8   27 o   36.105   0.6868  1327.00   46.788  1369.64   57.848  1246.34   79.564   36.974   0.7823   35.236   1.1290 1.738583 1.373545 
1 1 1    0    8   28 o   33.644   0.6600  1136.93   42.159  1139.52   52.041  1131.97   71.908   33.718   0.7717   33.570   1.0710 0.1479988 1.320099 
1 1 1    0    8   29 o   21.050   0.5036  444.034   21.194  446.707   30.490  441.536   29.480   21.111   0.7221   20.990   0.7023 0.1212234 1.007294 
1 1 1    0    8   30 o   25.619   0.5062  658.401   25.929  645.948   36.902  670.543   36.440   25.379   0.7270   25.860   0.7046 -0.4809113 1.012407 
1 1 1    0    8   31 o   35.249   0.5580  1247.33   39.340  1243.97   55.651  1250.68   55.618   35.201   0.7905   35.296   0.7879 -0.9523773E-01 1.116068 
1 1 1    0    8   32 f   27.174   0.5158  741.862   27.978  687.999   39.519  795.992   39.616   26.180   0.7547   28.167   0.7032 -1.986841 1.031590 
1 1 1    0    8   33 o   33.308   0.5472  1114.64   36.431  1073.84   51.505  1155.48   51.539   32.696   0.7876   33.921   0.7597 -1.225361 1.094303 
1 1 1    0    8   34 o   18.956   0.5099  360.977   19.328  353.260   27.379  368.642   27.289   18.753   0.7300   19.159   0.7122 -0.4059944 1.019823 
1 1 1    0    8   35 o   22.301   0.5089  499.422   22.694  501.641   32.386  497.282   31.810   22.349   0.7246   22.253   0.7147 0.9603310E-01 1.017747 
1 1 1    0    8   36 o   23.124   0.5117  537.556   23.663  540.082   33.389  535.008   33.542   23.179   0.7202   23.069   0.7270 0.1102734 1.023369 
1 1 1    0    8   37 o   4.3159   1.0580   17.097   11.163   20.323   16.325   14.264   15.299   4.5671   1.5239   4.0646   1.4679 0.5024414 2.115901 
1 1 1    0    8   38 o   9.0894   0.7006   83.870   12.682   77.431   18.276   89.849   17.613   8.7460   1.0448   9.4328   0.9336 -0.6867828 1.401196 
1 1 1    0    8   39 o   17.527   0.6854  313.771   22.160  302.254   39.557  319.039   26.752   17.252   1.1464   17.802   0.7514 -0.5503731 1.370720 
1 1 1    0    8   40 o   13.426   0.7552  190.126   18.468  164.781   32.684  202.013   22.384   12.698   1.2870   14.155   0.7907 -1.456433 1.510450 
1 1 1    0    8   41 o   11.591   0.7725  142.677   16.835  116.577   27.521  158.285   21.281   10.668   1.2899   12.515   0.8502 -1.847335 1.544934 
1 1 1    0    8   42 o   19.049   0.6420  367.503   23.258  368.330   39.550  367.065   28.756   19.027   1.0393   19.072   0.7539 -0.4481888E-01 1.283967 
1 1 1    0    8   43 o   21.699   0.7552  482.110   32.659  504.772   45.071  457.058   47.388   22.260   1.0124   21.138   1.1210 1.122042 1.510466 
1 1 1    0    8   44 o   18.434   0.6858  346.926   23.351  346.742   28.107  347.336   41.955   18.501   0.7596   18.368   1.1421 0.1326408 1.371616 
1 1 1    0    8   45 o   9.2117   0.9739   92.180   16.027   96.009   19.514   84.242   28.096   9.6722   1.0088   8.7511   1.6661 0.9211321 1.947722 
1 1 1    0    8   46 o   12.061   0.7984  157.814   17.823  172.141   22.116  131.268   30.104   12.975   0.8523   11.146   1.3504 1.828618 1.596849 
1 1 1    0    8   47 o   9.3475   0.8679   91.040   15.465   88.914   19.101   95.086   26.347   9.2592   1.0315   9.4358   1.3961 -0.1765232 1.735827 
1 1 1    0    8   48 o   4.2898   1.1185   17.428   13.050   23.748   16.695   7.5007   20.924   4.6810   1.5400   3.8986   1.6224 0.7824118 2.236927 
1 1 1    0    8   49 f   5.7211   1.0243   37.702   11.767   33.807   16.603   41.633   16.678   5.4060   1.4885   6.0361   1.4074 -0.6300955 2.048515 
1 1 1    0    8   50 o   9.7881   0.6752  101.088   13.216  100.165   18.800  101.990   18.581   9.7383   0.9653   9.8379   0.9443 -0.9956551E-01 1.350385 
1 1 1    0    8   51 o   3.8595   1.0016   8.6020   11.650   30.966   17.683  -8.5486   15.485   5.0478   1.5778   2.6711   1.2344 2.376683 2.003293 
1 1 1    0    8   52 o   8.2970   0.7820   75.944   12.946   79.939   19.125   72.565   17.589   8.4820   1.1274   8.1119   1.0842 0.3701334 1.564093 
1 1 1    0    9    1 o   44.181   0.7107  1953.22   58.558  1948.77   70.946  1962.73  103.723   44.118   0.8041   44.245   1.1721 -0.1271782 1.421419 
1 1 1    0    9    2 o   30.493   0.5794  925.019   33.273  913.314   40.580  949.031   58.124   30.207   0.6717   30.779   0.9442 -0.5713768 1.158760 
1 1 1    0    9    3 f   14.668   0.5557  217.421   16.150  242.542   22.340  189.922   23.373   15.565   0.7176   13.770   0.8487 1.794620 1.111416 
1 1 1    0    9    4 o   37.268   0.6731  1415.07   47.083  1461.81   57.927  1324.08   80.824   38.206   0.7581   36.331   1.1123 1.874897 1.346105 
1 1 1    0    9    5 o   42.061   0.7135  1784.27   56.547  1804.51   69.419  1744.37   97.484   42.438   0.8179   41.683   1.1693 0.7551270 1.426986 
1 1 1    0    9    6 o   19.172   0.4317  368.550   16.526  380.095   22.938  356.091   23.829   19.485   0.5886   18.858   0.6318 0.6269093 0.8634967 
1 1 1    0    9    7 o   27.685   0.4760  766.947   26.319  711.099   36.633  826.528   37.837   26.644   0.6875   28.727   0.6586 -2.083187 0.9520010 
1 1 1    0    9    8 o   18.286   0.5057  329.951   17.891  354.702   29.763  315.947   22.388   18.811   0.7911   17.761   0.6302 1.049591 1.011449 
1 1 1    0    9    9 o   40.646   0.6528  1658.56   46.589  1655.12   91.163  1659.78   54.202   40.586   1.1231   40.706   0.6658 -0.1199799 1.305593 
1 1 1    0    9   10 o   19.865   0.5136  411.593   17.659  362.569   34.166  429.463   20.628   19.015   0.8984   20.715   0.4979 -1.699892 1.027149 
1 1 1    0    9   11 o   26.993   0.5600  753.673   26.164  682.985   51.028  778.886   30.475   26.092   0.9779   27.895   0.5463 -1.802534 1.120088 
1 1 1    0    9   12 o   31.002   0.5923  992.844   31.719  904.390   62.127  1024.03   36.888   30.021   1.0347   31.983   0.5767 -1.962414 1.184581 
1 1 1    0    9   13 o   36.988   0.6003  1327.32   39.506  1465.75   77.563  1278.83   45.907   38.234   1.0143   35.742   0.6422 2.492599 1.200530 
1 1 1    0    9   14 o   31.913   0.5758  1011.85   32.375  1036.70   63.449  1003.11   37.644   32.166   0.9863   31.660   0.5945 0.5053310 1.151604 
1 1 1    0    9   15 o   37.664   0.6438  1447.20   42.071  1367.18   82.685  1475.16   48.869   36.934   1.1194   38.394   0.6364 -1.459785 1.287627 
1 1 1    0    9   16 o   73.489   0.9879  5344.49  127.148  5571.30  252.473  5267.42  147.174   74.464   1.6953   72.515   1.0148 1.948715 1.975785 
1 1 1    0    9   17 o   43.742   0.6983  1914.79   61.087   0.0000   0.0000  1914.79   61.087  ?   ?    43.742   0.6983      ?      ? 
1 1 1    0    9   18 o   31.349   0.5963  983.281   37.384   0.0000   0.0000  983.281   37.384  ?   ?    31.349   0.5963      ?      ? 
1 1 1    0    9   19 o   41.627   0.6805  1733.90   56.655   0.0000   0.0000  1733.90   56.655  ?   ?    41.627   0.6805      ?      ? 
1 1 1    0    9   20 o   35.143   0.6451  1221.85   43.322  1286.05   73.866  1188.19   53.487   35.833   1.0307   34.454   0.7762 1.378258 1.290297 
1 1 1    0    9   21 o   41.906   0.7153  1752.24   56.984  1781.62   97.437  1736.97   70.251   42.161   1.1555   41.652   0.8433 0.5092392 1.430538 
1 1 1    0    9   22 o   34.704   0.6487  1186.55   42.910  1269.72   73.829  1144.13   52.730   35.600   1.0369   33.807   0.7799 1.792969 1.297455 
1 1 1    0    9   23 o   55.854   0.8620  3107.74   91.616  3196.90  156.759  3061.49  112.905   56.434   1.3889   55.274   1.0213 1.160278 1.723952 
1 1 1    0    9   24 o   34.133   0.6900  1186.90   43.699  1221.61   53.153  1114.51   76.762   34.929   0.7609   33.336   1.1513 1.593475 1.380039 
1 1 1    0    9   25 f   33.527   0.6981  1160.00   43.273  1220.56   52.834  1036.58   75.421   34.912   0.7567   32.141   1.1733 2.770462 1.396116 
1 1 1    0    9   26 o   48.369   0.8049  2382.19   73.193  2453.55   90.110  2243.80  125.481   49.479   0.9106   47.259   1.3276 2.220379 1.609865 
1 1 1    0    9   27 o   38.781   0.7098  1531.14   51.951  1578.04   64.218  1442.30   88.375   39.677   0.8093   37.884   1.1664 1.793240 1.419624 
1 1 1    0    9   28 o   17.340   0.6192  304.566   20.467  311.737   25.523  291.648   34.257   17.637   0.7236   17.042   1.0051 0.5948200 1.238420 
1 1 1    0    9   29 o   26.283   0.5105  692.286   26.815  728.212   38.309  657.775   37.546   26.952   0.7107   25.613   0.7329 1.338631 1.020929 
1 1 1    0    9   30 o   23.319   0.4979  545.307   23.221  553.607   32.999  537.164   32.683   23.495   0.7023   23.143   0.7061 0.3519039 0.9958605 
1 1 1    0    9   31 o   15.609   0.5249  244.469   16.384  248.676   23.381  240.409   22.966   15.741   0.7427   15.477   0.7420 0.2637997 1.049814 
1 1 1    0    9   32 f   28.360   0.5200  807.261   29.487  785.220   41.629  829.454   41.773   27.971   0.7442   28.750   0.7265 -0.7795162 1.039973 
1 1 1    0    9   33 o   29.548   0.5281  877.967   31.150  815.441   44.012  940.726   44.094   28.488   0.7725   30.608   0.7203 -2.119768 1.056181 
1 1 1    0    9   34 o   24.564   0.5102  605.896   25.056  588.640   35.367  623.284   35.503   24.211   0.7304   24.916   0.7124 -0.7048264 1.020323 
1 1 1    0    9   35 o   8.8506   0.7381   79.953   12.725  102.999   18.297   58.367   17.708   10.110   0.9049   7.5913   1.1664 2.518607 1.476214 
1 1 1    0    9   36 o   32.074   0.5430  1035.60   34.773  960.265   48.926  1112.50   49.430   30.888   0.7920   33.260   0.7431 -2.371241 1.086013 
1 1 1    0    9   37 f   13.903   0.5677  195.222   15.738  180.115   22.468  209.773   22.051   13.369   0.8403   14.437   0.7637 -1.068419 1.135486 
1 1 1    0    9   38 o   6.2354   1.0960   43.807   13.666   27.278   24.357   51.400   16.509   5.3560   1.8597   7.1148   1.1602 -1.758815 2.191941 
1 1 1    0    9   39 o   8.3675   0.9689   61.966   14.733  109.769   27.705   43.119   17.396   10.364   1.3366   6.3710   1.4032 3.993092 1.937884 
1 1 1    0    9   40 o   18.041   0.6792  336.857   22.660  309.392   39.739  350.090   27.585   17.439   1.1394   18.643   0.7398 -1.203568 1.358489 
1 1 1    0    9   41 o   9.5618   0.8388   89.095   15.442  109.516   26.530   78.631   18.990   10.335   1.2835   8.7889   1.0804 1.545936 1.677677 
1 1 1    0    9   42 o   12.738   0.7990  181.422   18.115  125.567   30.820  210.904   22.392   11.026   1.3976   14.450   0.7748 -3.423694 1.597994 
1 1 1    0    9   43 o   11.890   0.6415  143.848   15.230  137.367   21.814  150.012   21.274   11.622   0.9385   12.159   0.8749 -0.5364351 1.283004 
1 1 1    0    9   44 o   13.429   0.7260  177.157   18.490  162.092   22.410  209.275   32.721   12.614   0.8883   14.245   1.1485 -1.630963 1.451986 
1 1 1    0    9   45 o   9.7189   0.9634  104.656   16.486  112.435   20.084   88.592   28.862   10.474   0.9588   8.9637   1.6714 1.510440 1.926864 
1 1 1    0    9   46 o   3.1079   0.9976 -10.1361   12.983 -15.2967   16.326  -1.2567   21.415   2.6173   1.2287   3.5984   1.5720 -0.9811106 1.995191 
1 1 1    0    9   47 o   9.0859   0.9857   98.443   15.256  114.610   18.737   66.647   26.277   10.555   0.8876   7.6166   1.7603 2.938444 1.971383 
1 1 1    0    9   48 o   10.902   0.7855  124.623   16.406  123.056   20.440  127.460   27.508   10.886   0.9388   10.919   1.2597 -0.3266430E-01 1.571012 
1 1 1    0    9   49 o   10.222   0.6804  110.039   13.832  124.768   19.794   95.982   19.337   10.920   0.9063   9.5243   1.0151 1.395688 1.360841 
1 1 1    0    9   50 o   4.2578   1.0364   19.008   11.017   27.596   16.089   11.424   15.118   4.8620   1.5025   3.6536   1.4280 1.208394 2.072865 
1 1 1    0    9   51 o   3.1515   0.9605   0.0668   11.235   10.971   17.053  -8.2954   14.934   3.6815   1.4907   2.6215   1.2118 1.059981 1.921087 
1 1 1    0    9   52 o   3.6328   0.8861   0.4429   10.739   34.079   15.960 -27.3857   14.517   5.2449   1.4651   2.0208   0.9970 3.224127 1.772135 
1 1 1    0   10    0 o   26.683   0.6118  711.585   32.599  691.661   44.663  734.302   47.690   26.285   0.8496   27.082   0.8805 -0.7970295 1.223534 
1 1 1    0   10    1 o   15.688   0.4545  240.129   13.157  230.722   15.665  262.658   24.242   15.183   0.5159   16.193   0.7485 -1.009394 0.9090783 
1 1 1    0   10    2 o   42.600   0.7052  1827.80   56.228  1841.35   68.514  1799.83   98.404   42.867   0.7991   42.333   1.1623 0.5340157 1.410483 
1 1 1    0   10    3 o   10.068   0.5374  101.507   10.800  100.828   14.797  102.282   15.800   10.032   0.7375   10.103   0.7819 -0.7092667E-01 1.074838 
1 1 1    0   10    4 o   16.265   0.5611  264.578   18.228  247.374   25.188  283.498   26.414   15.710   0.8016   16.819   0.7852 -1.108767 1.122146 
1 1 1    0   10    5 o   21.980   0.5285  481.274   21.978  475.406   26.932  492.974   38.028   21.788   0.6180   22.173   0.8576 -0.3843174 1.057058 
1 1 1    0   10    6 o   28.573   0.5730  805.573   31.120  778.423   38.144  859.615   53.816   27.875   0.6842   29.272   0.9193 -1.396439 1.145927 
1 1 1    0   10    7 o   30.776   0.5989  949.083   35.346  952.017   59.103  947.449   44.102   30.801   0.9594   30.751   0.7171 0.5025482E-01 1.197813 
1 1 1    0   10    8 o   25.012   0.5645  635.323   26.901  598.934   44.884  655.724   33.606   24.437   0.9184   25.588   0.6567 -1.150919 1.128999 
1 1 1    0   10    9 o   29.212   0.6075  878.593   33.479  781.952   56.061  932.164   41.739   27.916   1.0041   30.507   0.6841 -2.591284 1.214977 
1 1 1    0   10   10 o   24.028   0.5239  584.653   22.162  565.269   42.848  591.733   25.895   23.742   0.9023   24.314   0.5325 -0.5713501 1.047761 
1 1 1    0   10   11 o   31.370   0.5620  968.364   31.334  1024.56   61.033  948.253   36.513   31.964   0.9547   30.777   0.5932 1.186686 1.123998 
1 1 1    0   10   12 o   42.988   0.6759  1850.59   50.948  1855.16  100.034  1849.00   59.201   43.000   1.1632   42.975   0.6888 0.2527618E-01 1.351813 
1 1 1    0   10   13 o   69.986   0.9541  4880.83  116.706  4988.32  231.321  4844.12  135.170   70.438   1.6420   69.534   0.9720 0.9040985 1.908123 
1 1 1    0   10   14 o   56.705   0.8256  3247.75   81.346  3173.56  160.890  3273.23   94.285   56.232   1.4306   57.178   0.8245 -0.9452362 1.651161 
1 1 1    0   10   15 o   24.684   0.5238  600.557   22.905  629.949   44.761  590.131   26.660   25.082   0.8923   24.287   0.5489 0.7956638 1.047584 
1 1 1    0   10   16 o   70.666   0.9510  4919.79  117.965  5189.97  234.124  4827.86  136.566   71.900   1.6281   69.433   0.9834 2.466820 1.902099 
1 1 1    0   10   17 o   74.719   1.0242  5591.52  153.059   0.0000   0.0000  5591.52  153.059  ?   ?    74.719   1.0242      ?      ? 
1 1 1    0   10   18 o   13.890   0.5348  193.013   14.856   0.0000   0.0000  193.013   14.856  ?   ?    13.890   0.5348      ?      ? 
1 1 1    0   10   19 o   39.584   0.6621  1567.90   52.419   0.0000   0.0000  1567.90   52.419  ?   ?    39.584   0.6621      ?      ? 
1 1 1    0   10   20 o   44.867   0.7508  2027.08   63.757  1984.85  108.989  2049.04   78.611   44.495   1.2247   45.238   0.8689 -0.7421188 1.501627 
1 1 1    0   10   21 o   14.192   0.5758  201.283   15.473  202.786   26.624  200.517   19.013   14.229   0.9355   14.155   0.6716 0.7463264E-01 1.151628 
1 1 1    0   10   22 o   77.134   1.0937  5894.38  160.489  6236.62  276.506  5720.52  197.083   78.751   1.7556   75.517   1.3049 3.234261 2.187409 
1 1 1    0   10   23 o   53.913   0.7893  2886.06   74.493  2973.19  147.604  2856.28   86.289   54.419   1.3562   53.407   0.8078 1.012360 1.578557 
1 1 1    0   10   24 o   49.455   0.9390  2459.55   92.736  2562.21  129.610  2351.87  132.744   50.521   1.2827   48.390   1.3716 2.131405 1.877960 
1 1 1    0   10   25 o   9.7398   0.7579   95.808   14.476   98.764   18.878   91.589   22.553   9.9265   0.9509   9.5531   1.1804 0.3733854 1.515780 
1 1 1    0   10   26 o   26.268   0.6307  694.347   31.155  699.544   38.134  683.915   54.026   26.427   0.7215   26.108   1.0347 0.3193951 1.261389 
1 1 1    0   10   27 o   26.756   0.6034  717.111   30.968  715.086   38.645  720.745   51.767   26.714   0.7233   26.798   0.9659 -0.8394623E-01 1.206705 
1 1 1    0   10   28 o   19.020   0.5899  365.281   21.748  372.987   27.706  352.913   35.101   19.291   0.7181   18.749   0.9361 0.5414448 1.179804 
1 1 1    0   10   29 o   21.273   0.5922  447.677   24.209  431.406   30.047  477.782   40.872   20.741   0.7244   21.806   0.9372 -1.065363 1.184485 
1 1 1    0   10   30 o   35.953   0.5618  1298.41   40.353  1372.23   57.208  1225.30   56.929   36.975   0.7736   34.932   0.8149 2.042572 1.123592 
1 1 1    0   10   31 o   8.0074   0.9306   69.575   13.571   78.761   17.159   54.233   22.176   8.8470   0.9698   7.1678   1.5887 1.679195 1.861271 
1 1 1    0   10   32 o   5.1097   1.0914   27.295   12.534   34.889   16.109   15.644   19.954   5.7533   1.4108   4.4661   1.6656 1.287110 2.182755 
1 1 1    0   10   33 o   25.259   0.5090  640.934   25.706  620.939   36.334  660.971   36.373   24.863   0.7307   25.655   0.7089 -0.7923069 1.018060 
1 1 1    0   10   34 o   12.799   0.5829  165.948   14.781  141.284   21.061  189.890   20.750   11.849   0.8887   13.749   0.7546 -1.899796 1.165847 
1 1 1    0   10   35 o   9.8299   0.6647   99.206   12.803   78.453   18.435  118.541   17.793   8.8088   1.0464   10.851   0.8199 -2.042072 1.329332 
1 1 1    0   10   36 o   9.0302   0.7095   83.238   12.682   73.944   18.581   91.343   17.352   8.5453   1.0872   9.5152   0.9118 -0.9698944 1.418937 
1 1 1    0   10   37 o   17.051   0.5222  292.836   17.771  270.679   25.094  315.129   25.171   16.399   0.7651   17.702   0.7109 -1.303179 1.044434 
1 1 1    0   10   38 o   5.3720   1.1761   22.581   13.248   49.390   25.516   12.687   15.502   6.7810   1.8363   3.9631   1.4700 2.817930 2.352172 
1 1 1    0   10   39 o   32.595   0.6744  1061.44   41.407  1115.52   72.648  1035.41   50.395   33.142   1.0960   32.049   0.7862 1.092281 1.348844 
1 1 1    0   10   40 o   12.163   0.8533  149.437   20.758   0.0000   0.0000  149.437   20.758  ?   ?    12.163   0.8533      ?      ? 
1 1 1    0   10   41 o   19.752   0.6352  394.218   23.889  397.927   40.604  392.255   29.542   19.785   1.0261   19.719   0.7491 0.6634521E-01 1.270481 
1 1 1    0   10   42 o   12.819   0.7179  167.951   17.653  165.021   29.299  169.621   22.119   12.698   1.1537   12.941   0.8546 -0.2428188 1.435740 
1 1 1    0   10   43 f   4.4894   1.0399   17.712   12.208   0.3022   17.591   33.889   16.956   3.3854   1.4516   5.5934   1.4893 -2.208014 2.079707 
1 1 1    0   10   44 f   7.3212   1.1244   60.503   15.025   64.456   17.906   51.098   27.620   7.9035   1.1328   6.7390   1.9426 1.164520 2.248803 
1 1 1    0   10   45 o   17.715   0.6672  314.410   22.407  299.110   27.324  345.818   39.149   17.137   0.7972   18.294   1.0700 -1.156687 1.334379 
1 1 1    0   10   46 o   16.590   0.7791  280.754   25.851  280.754   25.851   0.0000   0.0000   16.590   0.7791  ?   ?       ?      ? 
1 1 1    0   10   47 o   4.5524   1.1624   20.470   13.185   20.383   16.394   20.630   22.188   4.4362   1.5265   4.6685   1.7533 -0.2322454 2.324752 
1 1 1    0   10   48 o   12.426   0.7806  173.183   17.736  195.450   22.127  133.163   29.664   13.772   0.8033   11.080   1.3386 2.691788 1.561139 
1 1 1    0   10   49 o   4.4010   1.0385   20.992   11.084   28.566   15.647   13.363   15.704   4.9705   1.4707   3.8315   1.4666 1.138973 2.076973 
1 1 1    0   10   50 o   6.1156   1.0224   44.101   12.627   59.375   18.191   29.900   17.541   7.2243   1.3072   5.0069   1.5725 2.217448 2.044811 
1 1 1    0   10   51 o   11.719   0.6619  146.788   15.499  138.373   21.627  155.674   22.224   11.361   0.9518   12.077   0.9201 -0.7159500 1.323779 
1 1 1    0   11    1 o   38.411   0.5273  1478.35   40.480  1472.77   56.129  1484.40   58.434   38.337   0.7320   38.485   0.7592 -0.1481094 1.054633 
1 1 1    0   11    2 o   51.149   0.8051  2648.77   76.914  2684.84   93.711  2574.31  134.637   51.733   0.9057   50.565   1.3313 1.168697 1.610206 
1 1 1    0   11    3 o   18.741   0.4998  348.965   17.715  343.012   21.675  360.943   30.745   18.508   0.5855   18.974   0.8102 -0.4661160 0.9996090 
1 1 1    0   11    4 o   14.623   0.5535  213.899   16.168  205.350   22.214  223.529   23.577   14.314   0.7760   14.933   0.7894 -0.6195660 1.106927 
1 1 1    0   11    5 o   27.406   0.5601  741.198   29.174  716.838   35.759  789.683   50.448   26.752   0.6684   28.060   0.8989 -1.307907 1.120168 
1 1 1    0   11    6 o   49.761   0.7793  2456.65   73.563  2394.75   90.137  2580.09  127.298   48.865   0.9223   50.657   1.2565 -1.792366 1.558645 
1 1 1    0   11    7 o   28.899   0.5888  843.370   32.561  815.152   54.195  859.309   40.732   28.508   0.9505   29.290   0.6953 -0.7825718 1.177699 
1 1 1    0   11    8 o   34.088   0.6274  1148.67   41.211  1225.61   69.119  1106.23   51.333   34.950   0.9888   33.226   0.7725 1.724171 1.254770 
1 1 1    0   11    9 o   41.344   0.7000  1711.11   55.305  1727.11   93.350  1702.46   68.651   41.474   1.1254   41.215   0.8328 0.2591629 1.400059 
1 1 1    0   11   10 o   72.755   0.9805  5251.70  125.157  5465.82  247.667  5178.27  145.040   73.650   1.6814   71.861   1.0092 1.788681 1.960984 
1 1 1    0   11   11 o   62.289   0.8917  3949.82   96.278  3780.70  190.074  4008.19  111.662   61.324   1.5498   63.255   0.8826 -1.931843 1.783479 
1 1 1    0   11   12 o   23.800   0.5142  557.927   21.766  586.888   42.296  547.494   25.386   24.208   0.8736   23.392   0.5426 0.8162327 1.028385 
1 1 1    0   11   13 o   64.678   0.9068  4202.27  102.213  4181.00  202.172  4209.58  118.469   64.522   1.5667   64.834   0.9136 -0.3115768 1.813621 
1 1 1    0   11   14 o   81.777   1.0953  6711.38  155.836  6718.42  309.418  6708.99  180.384   81.727   1.8930   81.827   1.1022 -0.1003113 2.190516 
1 1 1    0   11   15 o   86.990   1.1460  7540.00  173.962  7713.33  345.707  7481.23  201.305   87.573   1.9738   86.407   1.1649 1.165939 2.291913 
1 1 1    0   11   16 o   76.431   1.0219  5791.19  136.726  6001.84  271.302  5719.48  158.298   77.296   1.7550   75.566   1.0474 1.729973 2.043759 
1 1 1    0   11   17 o   78.253   1.0654  6133.40  166.734   0.0000   0.0000  6133.40  166.734  ?   ?    78.253   1.0654      ?      ? 
1 1 1    0   11   18 f   51.131   0.7739  2616.62   79.144   0.0000   0.0000  2616.62   79.144  ?   ?    51.131   0.7739      ?      ? 
1 1 1    0   11   19 o   9.4649   0.6077   89.639   11.503   0.0000   0.0000   89.639   11.503  ?   ?    9.4649   0.6077      ?      ? 
1 1 1    0   11   20 o   20.522   0.5602  416.848   21.918  437.161   37.529  406.332   27.002   20.894   0.8981   20.150   0.6700 0.7438850 1.120497 
1 1 1    0   11   21 o   9.3624   0.6757   90.148   11.723   81.353   20.408   94.479   14.322   9.0094   1.1326   9.7154   0.7371 -0.7059679 1.351320 
1 1 1    0   11   22 o   26.806   0.6002  708.467   30.532  754.737   52.973  685.449   37.363   27.445   0.9651   26.167   0.7139 1.278463 1.200427 
1 1 1    0   11   23 f   56.794   0.8100  3182.16   80.806  3345.94  160.066  3126.15   93.611   57.719   1.3866   55.868   0.8378 1.851398 1.620034 
1 1 1    0   11   24 o   38.262   0.6875  1449.48   50.378  1529.36   85.490  1406.98   62.355   39.047   1.0947   37.477   0.8319 1.570660 1.374942 
1 1 1    0   11   25 o   49.830   0.8535  2562.80   78.591  2688.19   95.829  2305.21  137.350   51.786   0.9252   47.875   1.4345 3.910782 1.706974 
1 1 1    0   11   26 f   29.342   0.6570  878.131   35.942  905.252   43.925  823.177   62.526   30.057   0.7307   28.626   1.0921 1.430672 1.314005 
1 1 1    0   11   27 o   44.700   0.7587  2017.19   64.111  2036.93   78.942  1978.93  109.874   45.059   0.8760   44.341   1.2390 0.7178879 1.517351 
1 1 1    0   11   28 o   43.546   0.7623  1944.22   62.296  2020.49   76.779  1797.28  106.571   44.867   0.8556   42.225   1.2620 2.642227 1.524679 
1 1 1    0   11   29 o   8.8586   0.8358   81.731   13.980   88.202   17.554   70.509   23.117   9.3673   0.9370   8.3499   1.3843 1.017464 1.671573 
1 1 1    0   11   30 o   19.396   0.5053  377.032   19.550  416.238   28.176  340.636   27.148   20.369   0.6916   18.423   0.7368 1.946432 1.010550 
1 1 1    0   11   31 o   8.8352   0.7055   78.584   12.429   86.861   17.797   70.703   17.366   9.2917   0.9577   8.3788   1.0363 0.9129744 1.411061 
1 1 1    0   11   32 o   16.633   0.5215  277.803   17.345  283.719   24.715  272.062   24.349   16.808   0.7352   16.458   0.7397 0.3493385 1.042948 
1 1 1    0   11   33 o   16.601   0.6089  273.733   19.510  264.412   24.378  290.342   32.541   16.225   0.7513   16.978   0.9583 -0.7532520 1.217711 
1 1 1    0   11   34 o   16.336   0.5277  269.320   17.165  244.502   24.558  293.024   24.001   15.592   0.7875   17.079   0.7026 -1.487079 1.055409 
1 1 1    0   11   35 o   12.471   0.5874  156.569   14.647  159.570   20.946  153.697   20.490   12.587   0.8320   12.354   0.8293 0.2334881 1.174715 
1 1 1    0   11   36 o   40.126   0.5964  1622.58   47.858  1605.11   67.496  1640.25   67.868   39.908   0.8456   40.344   0.8411 -0.4361115 1.192720 
1 1 1    0   11   37 o   7.7259   1.0658   65.223   14.509   55.680   26.935   69.125   17.222   7.1885   1.8595   8.2632   1.0421 -1.074729 2.131562 
1 1 1    0   11   38 o   9.3732   0.9548   96.883   15.467   77.062   27.500  106.053   18.706   8.4995   1.6773   10.247   0.9128 -1.747464 1.909597 
1 1 1    0   11   39 o   20.475   0.6573  419.401   25.116  436.905   44.761  411.357   30.344   20.743   1.0790   20.206   0.7508 0.5361557 1.314510 
1 1 1    0   11   40 f   14.273   0.7199  217.126   18.933  177.970   32.239  237.739   23.391   13.193   1.2218   15.352   0.7618 -2.158579 1.439845 
1 1 1    0   11   41 o   18.196   0.6478  342.699   22.305  312.512   37.336  359.452   27.814   17.516   1.0658   18.876   0.7368 -1.359434 1.295631 
1 1 1    0   11   42 o   17.503   0.6527  311.281   21.750  310.843   36.864  311.515   26.938   17.452   1.0562   17.554   0.7673 -0.1028576 1.305464 
1 1 1    0   11   43 f   5.0858   1.0842   27.415   12.151   34.204   17.220   20.682   17.149   5.6068   1.5044   4.5648   1.5617 1.042000 2.168408 
1 1 1    0   11   44 o   12.125   0.7756  148.864   17.883  142.976   21.927  160.558   30.903   11.826   0.9271   12.425   1.2436 -0.5982990 1.551142 
1 1 1    0   11   45 o   11.947   0.7615  142.606   17.280  131.905   21.019  164.919   30.352   11.335   0.9272   12.560   1.2082 -1.225754 1.523005 
1 1 1    0   11   46 o   11.646   0.8458  147.773   17.867  156.997   21.652  128.090   31.630   12.366   0.8755   10.926   1.4475 1.439792 1.691641 
1 1 1    0   11   47 o   5.8586   1.1154   34.919   13.184   23.522   16.216   57.142   22.643   4.6555   1.5171   7.0617   1.6354 -2.406247 2.230721 
1 1 1    0   11   48 o   4.0875   1.0993   11.612   12.441   2.6405   15.514   27.777   20.825   3.2111   1.3697   4.9640   1.7198 -1.752868 2.198609 
1 1 1    0   11   49 o   11.122   0.9091  129.803   20.221  129.803   20.221   0.0000   0.0000   11.122   0.9091  ?   ?       ?      ? 
1 1 1    0   11   50 o   3.3494   1.4152   5.4085   16.297   5.4085   16.297   0.0000   0.0000   3.3494   1.4152  ?   ?       ?      ? 
1 1 1    0   11   51 o   7.0378   1.3969   58.965   18.969   58.965   18.969   0.0000   0.0000   7.0378   1.3969  ?   ?       ?      ? 
1 1 1    0   12    0 o   6.0106   0.5338   36.176   6.3752   36.281   8.5518   36.045   9.5650   6.0207   0.7102   6.0004   0.7970 0.2030993E-01 1.067528 
1 1 1    0   12    1 o   95.647   1.0825  9221.96  207.065  9232.21  291.327  9211.49  294.364   95.706   1.5220   95.589   1.5397 0.1162262 2.165005 
1 1 1    0   12    2 o   33.022   0.6093  1092.70   37.500  1091.78   45.429  1094.67   66.437   33.016   0.6880   33.029   1.0057 -0.1348495E-01 1.218532 
1 1 1    0   12    3 o   3.4088   0.8295   10.562   6.9146   12.762   9.2751   7.8104   10.375   3.6009   1.1450   3.2166   1.2007 0.3842421 1.659095 
1 1 1    0   12    4 o   31.809   0.6941  1016.88   44.072  1053.34   61.181  977.546   63.541   32.407   0.9440   31.211   1.0179 1.195293 1.388232 
1 1 1    0   12    5 o   27.335   0.6499  749.239   35.511  745.528   49.319  753.235   51.174   27.266   0.9044   27.405   0.9337 -0.1380787 1.299869 
1 1 1    0   12    6 o   41.067   0.7047  1698.78   54.444  1711.90   66.669  1672.52   94.331   41.330   0.8065   40.805   1.1559 0.5249901 1.409458 
1 1 1    0   12    7 f   33.366   0.6182  1111.32   39.644  1132.54   66.217  1099.47   49.495   33.602   0.9853   33.129   0.7470 0.4729996 1.236448 
1 1 1    0   12    8 o   39.212   0.6788  1536.19   51.000  1559.35   85.680  1523.48   63.469   39.426   1.0866   38.997   0.8138 0.4291039 1.357526 
1 1 1    0   12    9 o   23.314   0.5428  542.787   24.388  549.885   40.430  538.727   30.577   23.430   0.8628   23.199   0.6590 0.2307739 1.085697 
1 1 1    0   12   10 o   67.129   0.9422  4572.52  109.806  4420.11  216.801  4625.10  127.349   66.309   1.6348   67.949   0.9371 -1.639870 1.884307 
1 1 1    0   12   11 o   16.490   0.4894  273.953   14.260  268.319   27.512  276.022   16.674   16.370   0.8403   16.610   0.5019 -0.2400665 0.9787933 
1 1 1    0   12   12 o   41.593   0.6463  1691.14   47.781  1822.71   93.467  1644.58   55.594   42.650   1.0958   40.537   0.6857 2.112366 1.292633 
1 1 1    0   12   13 o   11.850   0.4997  139.650   10.412  142.351   20.441  138.703   12.100   11.924   0.8571   11.775   0.5138 0.1494236 0.9993187 
1 1 1    0   12   14 o   26.631   0.5332  695.136   25.292  742.027   49.203  678.297   29.485   27.224   0.9037   26.038   0.5662 1.185873 1.066397 
1 1 1    0   12   15 o   32.861   0.5795  1063.05   33.764  1119.55   65.948  1042.98   39.307   33.436   0.9862   32.286   0.6087 1.149376 1.158922 
1 1 1    0   12   16 o   26.271   0.5622  690.486   29.541   0.0000   0.0000  690.486   29.541  ?   ?    26.271   0.5622      ?      ? 
1 1 1    0   12   17 o   10.331   0.5706  106.785   11.790   0.0000   0.0000  106.785   11.790  ?   ?    10.331   0.5706      ?      ? 
1 1 1    0   12   18 o   11.527   0.5626  132.934   12.970   0.0000   0.0000  132.934   12.970  ?   ?    11.527   0.5626      ?      ? 
1 1 1    0   12   19 o   30.079   0.5971  881.296   34.578  994.767   58.742  821.131   42.774   31.516   0.9319   28.641   0.7467 2.874571 1.194191 
1 1 1    0   12   20 o   39.614   0.6989  1580.52   52.465  1544.93   89.411  1599.21   64.792   39.261   1.1387   39.967   0.8106 -0.7060890 1.397707 
1 1 1    0   12   21 o   48.291   0.7806  2325.66   71.559  2376.81  122.893  2299.42   88.020   48.672   1.2625   47.910   0.9186 0.7617035 1.561289 
1 1 1    0   12   22 f   20.730   0.5521  426.977   19.774  436.933   39.911  423.738   22.764   20.882   0.9556   20.578   0.5531 0.3038826 1.104171 
1 1 1    0   12   23 o   45.254   0.6902  1992.66   55.257  2182.10  109.286  1927.60   64.047   46.633   1.1718   43.875   0.7299 2.757553 1.380498 
1 1 1    0   12   24 o   32.513   0.5385  1058.97   35.008  1069.80   49.073  1047.75   49.958   32.683   0.7507   32.343   0.7723 0.3400154 1.077059 
1 1 1    0   12   25 o   36.236   0.7213  1357.86   48.217  1429.09   58.772  1211.21   84.327   37.762   0.7782   34.711   1.2147 3.051800 1.442600 
1 1 1    0   12   26 f   40.837   0.7584  1719.30   57.239  1797.92   69.741  1557.04  100.191   42.343   0.8235   39.330   1.2737 3.013721 1.516770 
1 1 1    0   12   27 o   14.973   0.6071  228.424   17.612  240.399   22.632  210.036   28.045   15.485   0.7308   14.460   0.9697 1.024810 1.214225 
1 1 1    0   12   28 o   28.847   0.6220  837.657   34.325  842.206   42.779  829.433   57.516   28.976   0.7382   28.718   1.0014 0.2576981 1.244044 
1 1 1    0   12   29 o   10.915   0.7008  116.997   14.873  108.379   18.659  132.009   24.628   10.384   0.8985   11.447   1.0757 -1.063471 1.401596 
1 1 1    0   12   30 o   37.955   0.5730  1446.81   43.494  1443.09   61.519  1450.53   61.499   37.906   0.8115   38.004   0.8091 -0.9812164E-01 1.145933 
1 1 1    0   12   31 o   24.437   0.5049  599.425   24.640  641.849   35.133  558.357   34.567   25.290   0.6946   23.583   0.7329 1.706871 1.009748 
1 1 1    0   12   32 o   22.425   0.5044  505.000   22.607  531.450   32.193  479.265   31.755   23.006   0.6997   21.844   0.7269 1.162260 1.008897 
1 1 1    0   12   33 o   23.634   0.5040  561.105   23.810  539.219   33.718  582.875   33.628   23.172   0.7276   24.096   0.6978 -0.9238472 1.008098 
1 1 1    0   12   34 o   21.303   0.5076  456.210   21.624  452.946   30.681  459.433   30.481   21.227   0.7227   21.380   0.7129 -0.1529655 1.015111 
1 1 1    0   12   35 o   3.1224   0.9464  -0.4572   10.553  -1.2064   15.442   0.1993   14.455   3.1378   1.3530   3.1070   1.3236 0.3076887E-01 1.892732 
1 1 1    0   12   36 o   17.100   0.5226  294.320   17.864  285.968   25.381  302.519   25.147   16.858   0.7528   17.342   0.7250 -0.4849167 1.045165 
1 1 1    0   12   37 o   16.088   0.6920  264.438   20.326  254.871   36.955  268.588   24.338   15.840   1.1665   16.336   0.7449 -0.4961214 1.384082 
1 1 1    0   12   38 o   29.455   0.6689  880.921   36.864  867.947   64.487  887.219   44.930   29.232   1.1030   29.677   0.7570 -0.4442940 1.337770 
1 1 1    0   12   39 o   11.057   0.8234  121.723   16.695  131.609   30.959  117.670   19.825   11.328   1.3665   10.785   0.9191 0.5427294 1.646804 
1 1 1    0   12   40 o   16.391   0.6583  272.100   20.457  272.911   35.019  271.680   25.204   16.374   1.0693   16.407   0.7681 -0.3292847E-01 1.316584 
1 1 1    0   12   41 o   27.006   0.6359  729.437   32.894  774.482   55.833  705.490   40.709   27.586   1.0120   26.426   0.7703 1.160341 1.271765 
1 1 1    0   12   42 o   23.098   0.5283  539.516   24.406  539.456   34.625  539.575   34.407   23.096   0.7496   23.100   0.7447 -0.4201889E-02 1.056641 
1 1 1    0   12   43 o   13.075   0.6000  174.036   15.681  167.653   22.218  180.371   22.135   12.832   0.8657   13.319   0.8310 -0.4871683 1.199994 
1 1 1    0   12   44 o   7.4832   0.9050   59.369   13.239   63.014   18.740   55.737   18.706   7.7828   1.2040   7.1836   1.3516 0.5992813 1.810089 
1 1 1    0   12   45 o   4.6575   1.2335   20.436   14.922   24.922   17.189   6.7117   30.065   4.8280   1.5612   4.4870   1.9102 0.3409343 2.466975 
1 1 1    0   12   46 o   11.628   0.8867  139.153   20.621  139.153   20.621   0.0000   0.0000   11.628   0.8867  ?   ?       ?      ? 
1 1 1    0   12   47 o   7.1447   1.2973   56.173   17.855   56.173   17.855   0.0000   0.0000   7.1447   1.2973  ?   ?       ?      ? 
1 1 1    0   12   48 o   12.818   0.8303  170.725   21.285  170.725   21.285   0.0000   0.0000   12.818   0.8303  ?   ?       ?      ? 
1 1 1    0   12   49 o   3.9005   1.4780   14.652   15.849   14.652   15.849   0.0000   0.0000   3.9005   1.4780  ?   ?       ?      ? 
1 1 1    0   12   50 o   2.2935   0.7920 -28.2146   12.147 -18.1834   16.273 -40.8379   18.255   2.4397   1.1685   2.1474   1.0695 0.2922914 1.584034 
1 1 1    0   12   51 o   6.1600   1.0296   46.808   12.641   36.596   17.769   57.273   17.988   5.3732   1.5608   6.9468   1.3433 -1.573539 2.059285 
1 1 1    0   13    1 o   14.024   0.3816  199.543   10.551  219.599   14.272  175.372   15.668   14.813   0.4817   13.235   0.5919 1.578047 0.7631443 
1 1 1    0   13    2 o   33.597   0.6014  1113.59   37.839  1082.23   45.738  1181.60   67.359   32.872   0.6957   34.321   0.9813 -1.449589 1.202889 
1 1 1    0   13    3 o   18.609   0.5076  347.523   17.641  348.734   21.431  344.979   31.067   18.665   0.5741   18.553   0.8372 0.1114426 1.015144 
1 1 1    0   13    4 o   5.0474   0.6760   25.520   6.6349   19.872   8.8114   32.915   10.083   4.3641   1.0267   5.7307   0.8797 -1.366687 1.352043 
1 1 1    0   13    5 o   10.398   0.5641  107.826   11.701  101.856   15.868  114.941   17.324   10.084   0.7868   10.712   0.8087 -0.6276436 1.128240 
1 1 1    0   13    6 o   28.358   0.6641  806.490   37.624  820.386   52.239  791.512   54.234   28.614   0.9128   28.103   0.9649 0.5113049 1.328280 
1 1 1    0   13    7 o   20.538   0.6018  421.675   24.696  400.667   34.102  444.843   35.812   20.001   0.8525   21.075   0.8496 -1.073904 1.203574 
1 1 1    0   13    8 f   22.991   0.5444  529.229   24.134  529.084   39.817  529.313   30.343   22.985   0.8661   22.997   0.6597 -0.1192474E-01 1.088766 
1 1 1    0   13    9 o   45.628   0.7541  2108.81   65.307  2012.84  110.225  2160.73   81.069   44.804   1.2301   46.452   0.8726 -1.647930 1.508160 
1 1 1    0   13   10 o   67.104   0.9267  4503.40  108.811  4542.75  214.650  4489.79  126.232   67.253   1.5959   66.955   0.9427 0.2978821 1.853476 
1 1 1    0   13   11 o   15.367   0.4864  236.710   13.209  235.461   25.578  237.165   15.425   15.336   0.8339   15.397   0.5009 -0.6093884E-01 0.9727817 
1 1 1    0   13   12 o   9.6373   0.5418   98.195   8.9045   82.863   17.405  103.631   10.363   9.0967   0.9567   10.178   0.5091 -1.081274 1.083689 
1 1 1    0   13   13 o   94.760   1.2597  9076.62  206.900  8909.63  411.068  9133.28  239.440   94.062   2.1851   95.458   1.2542 -1.396339 2.519438 
1 1 1    0   13   14 o   56.951   0.8040  3197.24   80.671  3360.36  159.072  3140.76   93.600   57.889   1.3739   56.014   0.8355 1.874897 1.608037 
1 1 1    0   13   15 o   17.949   0.5165  328.633   16.272  309.387   31.399  335.700   19.027   17.580   0.8931   18.319   0.5193 -0.7390575 1.033082 
1 1 1    0   13   16 o   46.344   0.7253  2149.44   67.226   0.0000   0.0000  2149.44   67.226  ?   ?    46.344   0.7253      ?      ? 
1 1 1    0   13   17 o   8.4381   0.6240   71.249   10.531   0.0000   0.0000   71.249   10.531  ?   ?    8.4381   0.6240      ?      ? 
1 1 1    0   13   18 o   31.613   0.6031  999.992   38.130   0.0000   0.0000  999.992   38.130  ?   ?    31.613   0.6031      ?      ? 
1 1 1    0   13   19 o   49.985   0.8156  2547.75   76.685  2373.11  130.923  2638.96   94.613   48.637   1.3459   51.333   0.9216 -2.695232 1.631186 
1 1 1    0   13   20 o   7.1713   0.7707   48.785   10.349   59.436   18.922   44.238   12.362   7.6974   1.2291   6.6452   0.9301 1.052171 1.541389 
1 1 1    0   13   21 o   5.1691   1.0425   25.222   9.9746   31.866   20.828   23.245   11.362   5.6147   1.7049   4.7234   1.2003 0.8912230 2.085036 
1 1 1    0   13   22 o   50.416   0.7464  2506.08   66.215  2638.95  130.848  2460.34   76.771   51.267   1.2761   49.565   0.7744 1.702145 1.492751 
1 1 1    0   13   23 o   29.974   0.5966  908.563   31.013  883.099   61.443  917.269   35.925   29.675   1.0352   30.273   0.5934 -0.5970860 1.193237 
1 1 1    0   13   24 o   7.9843   0.6839   60.867   10.647   83.198   17.293   47.234   13.512   9.1073   0.9494   6.8614   0.9846 2.245932 1.367799 
1 1 1    0   13   25 f   41.712   0.8517  1752.08   70.955  1802.42   98.713  1698.27  102.063   42.340   1.1657   41.084   1.2421 1.256428 1.703458 
1 1 1    0   13   26 o   9.8960   0.7246   97.732   14.099   94.903   18.214  101.960   22.269   9.7224   0.9367   10.070   1.1057 -0.3471117 1.449170 
1 1 1    0   13   27 o   19.801   0.5962  386.107   22.598  368.901   27.867  419.152   38.620   19.179   0.7265   20.423   0.9455 -1.244249 1.192357 
1 1 1    0   13   28 o   19.712   0.6086  404.386   22.657  440.005   28.531  343.566   37.281   20.946   0.6810   18.478   1.0088 2.468782 1.217184 
1 1 1    0   13   29 o   35.172   0.6758  1258.12   44.986  1287.83   55.669  1202.19   76.371   35.814   0.7772   34.531   1.1058 1.282780 1.351630 
1 1 1    0   13   30 o   5.3634   0.9449   30.154   10.025   30.838   15.324   29.642   13.255   5.4164   1.4032   5.3104   1.2659 0.1059875 1.889845 
1 1 1    0   13   31 o   7.7608   0.7195   60.030   11.071   66.070   17.074   55.648   14.543   8.0912   1.0551   7.4304   0.9787 0.6608448 1.439090 
1 1 1    0   13   32 o   39.364   0.5852  1558.99   45.998  1456.27   64.920  1662.55   65.183   38.054   0.8530   40.673   0.8013 -2.619301 1.170336 
1 1 1    0   13   33 o   8.9606   0.6957   82.089   12.303   70.641   17.995   92.136   16.858   8.3582   1.0765   9.5630   0.8814 -1.204772 1.391334 
1 1 1    0   13   34 o   7.2192   0.8413   53.503   11.852   59.667   17.188   47.916   16.363   7.6749   1.1198   6.7636   1.2559 0.9112363 1.682616 
1 1 1    0   13   35 o   29.139   0.5278  854.275   30.756  855.164   43.392  853.377   43.600   29.155   0.7442   29.123   0.7485 0.3150368E-01 1.055506 
1 1 1    0   13   36 o   24.173   0.5152  587.891   24.906  581.789   35.274  593.956   35.170   24.047   0.7335   24.299   0.7237 -0.2520962 1.030387 
1 1 1    0   13   37 o   36.932   0.7171  1381.67   49.555  1378.75   86.969  1383.08   60.302   36.822   1.1809   37.042   0.8140 -0.2193985 1.434276 
1 1 1    0   13   38 o   15.594   0.6668  236.951   19.671  273.966   34.891  219.705   23.816   16.429   1.0618   14.759   0.8069 1.670609 1.333616 
1 1 1    0   13   39 o   19.899   0.6134  391.178   23.567  435.337   39.644  367.045   29.307   20.723   0.9565   19.074   0.7682 1.648905 1.226826 
1 1 1    0   13   40 o   8.3417   0.9148   66.956   14.611   87.812   25.596   56.874   17.795   9.2277   1.3869   7.4557   1.1934 1.772015 1.829675 
1 1 1    0   13   41 o   21.508   0.6703  489.694   27.006  408.044   44.802  536.295   33.846   19.971   1.1217   23.044   0.7344 -3.073278 1.340679 
1 1 1    0   13   42 o   23.840   0.5360  574.994   25.541  549.848   35.463  602.096   36.816   23.298   0.7611   24.382   0.7550 -1.084274 1.072034 
1 1 1    0   13   43 o   6.2507   1.4426   42.645   17.668   42.645   17.668   0.0000   0.0000   6.2507   1.4426  ?   ?       ?      ? 
1 1 1    0   13   44 o   5.0159   1.5713   27.197   17.527   27.197   17.527   0.0000   0.0000   5.0159   1.5713  ?   ?       ?      ? 
1 1 1    0   13   45 o   7.6432   1.2002   61.285   18.347   61.285   18.347   0.0000   0.0000   7.6432   1.2002  ?   ?       ?      ? 
1 1 1    0   13   46 o   12.000   0.8674  148.314   20.817  148.314   20.817   0.0000   0.0000   12.000   0.8674  ?   ?       ?      ? 
1 1 1    0   13   47 o   8.4402   1.0960   75.511   18.500   75.511   18.500   0.0000   0.0000   8.4402   1.0960  ?   ?       ?      ? 
1 1 1    0   13   48 o   9.3038   0.8358   91.725   14.689   87.860   17.911   99.661   25.667   9.1196   0.9820   9.4881   1.3526 -0.3685350 1.671503 
1 1 1    0   13   49 f   5.2530   1.1737   33.184   13.625   30.165   17.707   37.567   21.334   5.0124   1.5807   5.4937   1.7354 -0.4813032 2.347377 
1 1 1    0   13   50 o   4.1081   1.0608   17.220   12.143   5.4209   17.421   28.368   16.934   3.3969   1.4503   4.8192   1.5486 -1.422303 2.121662 
1 1 1    0   14    0 o   29.622   0.6493  877.443   38.382  866.042   52.394  890.649   56.386   29.416   0.8906   29.829   0.9452 -0.4133091 1.298640 
1 1 1    0   14    1 o   69.243   0.8113  4806.94  112.332  4713.66  157.206  4904.25  160.570   68.557   1.1465   69.929   1.1481 -1.371971 1.622552 
1 1 1    0   14    2 o   33.183   0.4917  1101.66   32.616  1081.94   45.343  1122.81   46.951   32.876   0.6896   33.491   0.7010 -0.6146126 0.9833049 
1 1 1    0   14    3 o   39.032   0.6678  1509.16   49.168  1475.90   59.930  1577.64   85.992   38.393   0.7805   39.671   1.0838 -1.278084 1.335586 
1 1 1    0   14    4 o   44.767   0.8342  2007.89   74.661  1939.56  103.884  2080.88  107.377   43.980   1.1810   45.554   1.1786 -1.574356 1.668478 
1 1 1    0   14    5 o   79.649   1.3033  6384.52  207.469  6071.92  291.722  6704.44  295.120   77.666   1.8780   81.631   1.8076 -3.964790 2.606648 
1 1 1    0   14    6 o   47.892   0.8796  2299.28   84.235  2262.30  117.741  2338.05  120.562   47.498   1.2394   48.286   1.2484 -0.7876740 1.759182 
1 1 1    0   14    7 o   31.149   0.6911  970.449   43.010  911.477   59.678  1034.18   62.041   30.165   0.9892   32.133   0.9654 -1.967649 1.382208 
1 1 1    0   14    8 o   50.196   0.7869  2512.98   75.521  2565.37  127.678  2484.78   93.662   50.581   1.2621   49.810   0.9402 0.7710457 1.573801 
1 1 1    0   14    9 o   31.859   0.6092  1018.53   37.241  1007.83   61.986  1024.58   46.587   31.722   0.9770   31.995   0.7280 -0.2732277 1.218424 
1 1 1    0   14   10 o   28.399   0.5676  834.178   28.105  751.956   54.142  864.506   32.883   27.402   0.9879   29.396   0.5593 -1.993748 1.135266 
1 1 1    0   14   11 o   41.155   0.6669  1711.69   48.127  1663.18   93.772  1729.03   56.076   40.743   1.1508   41.568   0.6745 -0.8251343 1.333899 
1 1 1    0   14   12 o   68.096   0.9472  4689.65  112.132  4567.43  221.433  4731.79  130.038   67.449   1.6415   68.743   0.9458 -1.293663 1.894482 
1 1 1    0   14   13 o   22.764   0.5139  511.778   20.828  533.472   40.319  503.881   24.325   23.085   0.8733   22.443   0.5419 0.6419640 1.027774 
1 1 1    0   14   14 o   24.963   0.5431  631.274   23.746  607.873   46.239  639.657   27.675   24.640   0.9383   25.286   0.5472 -0.6464024 1.086221 
1 1 1    0   14   15 o   12.905   0.4981  154.876   11.584  194.163   22.839  141.268   13.442   13.927   0.8200   11.883   0.5656 2.044173 0.9961232 
1 1 1    0   14   16 o   54.642   0.8064  2989.05   88.122   0.0000   0.0000  2989.05   88.122  ?   ?    54.642   0.8064      ?      ? 
1 1 1    0   14   17 o   59.116   0.8555  3499.15  101.149   0.0000   0.0000  3499.15  101.149  ?   ?    59.116   0.8555      ?      ? 
1 1 1    0   14   18 o   36.225   0.7813  1313.66   56.604   0.0000   0.0000  1313.66   56.604  ?   ?    36.225   0.7813      ?      ? 
1 1 1    0   14   19 o   24.032   0.5767  579.031   26.422  575.991   44.673  580.666   32.768   23.978   0.9316   24.085   0.6802 -0.1073933 1.153483 
1 1 1    0   14   20 o   25.884   0.5798  641.981   28.771  772.062   49.844  576.983   35.234   27.761   0.8977   24.006   0.7338 3.755049 1.159504 
1 1 1    0   14   21 o   16.119   0.5972  252.568   17.854  280.787   32.696  240.577   21.313   16.737   0.9768   15.501   0.6874 1.235430 1.194417 
1 1 1    0   14   22 o   34.813   0.6284  1224.31   38.078  1194.29   75.081  1234.71   44.182   34.505   1.0880   35.120   0.6290 -0.6151657 1.256717 
1 1 1    0   14   23 o   29.837   0.5810  875.573   30.641  927.918   60.224  857.292   35.591   30.412   0.9901   29.262   0.6082 1.150583 1.161993 
1 1 1    0   14   24 o   28.993   0.5196  843.633   30.014  937.891   42.753  752.028   42.147   30.596   0.6987   27.391   0.7693 3.204397 1.039254 
1 1 1    0   14   25 o   24.068   0.6312  593.183   28.343  616.140   34.739  547.471   49.021   24.795   0.7005   23.341   1.0501 1.454203 1.262318 
1 1 1    0   14   26 o   15.760   0.6356  254.244   19.074  266.428   23.925  232.992   31.598   16.299   0.7339   15.221   1.0380 1.078657 1.271243 
1 1 1    0   14   27 o   35.055   0.7117  1269.06   46.072  1327.35   56.106  1148.36   80.733   36.368   0.7714   33.742   1.1963 2.625362 1.423442 
1 1 1    0   14   28 o   29.094   0.6306  862.505   34.809  889.255   43.281  813.510   58.575   29.768   0.7270   28.421   1.0305 1.346743 1.261119 
1 1 1    0   14   29 o   13.994   0.6409  206.749   17.007  241.179   22.124  157.024   26.588   15.504   0.7135   12.484   1.0649 3.019732 1.281835 
1 1 1    0   14   30 o   29.680   0.6217  872.368   35.364  839.566   43.737  934.304   60.099   28.910   0.7564   30.449   0.9869 -1.539473 1.243419 
1 1 1    0   14   31 o   18.611   0.5004  347.211   18.579  383.326   26.830  313.935   25.754   19.541   0.6865   17.680   0.7283 1.861195 1.000844 
1 1 1    0   14   32 o   11.311   0.6013  129.545   13.518  117.129   19.549  140.923   18.714   10.784   0.9064   11.839   0.7904 -1.054898 1.202594 
1 1 1    0   14   33 o   23.774   0.5092  568.206   24.211  563.868   34.296  572.516   34.182   23.683   0.7241   23.865   0.7162 -0.1822929 1.018401 
1 1 1    0   14   34 o   22.561   0.5081  512.409   22.866  468.410   32.205  557.141   32.472   21.578   0.7463   23.543   0.6896 -1.965460 1.016113 
1 1 1    0   14   35 o   17.879   0.5225  321.595   18.681  324.343   26.624  318.930   26.219   17.954   0.7414   17.805   0.7363 0.1497135 1.044919 
1 1 1    0   14   36 f   15.980   0.7176  271.985   20.487  226.821   37.031  291.906   24.594   14.927   1.2404   17.033   0.7219 -2.106534 1.435194 
1 1 1    0   14   37 o   9.5863   0.9688  101.098   16.491   79.328   27.874  112.823   20.456   8.6152   1.6780   10.557   0.9688 -1.942084 1.937622 
1 1 1    0   14   38 o   17.239   0.6985  304.160   22.411  292.949   39.348  309.543   27.266   16.958   1.1601   17.520   0.7781 -0.5622120 1.396923 
1 1 1    0   14   39 o   9.3079   1.2207   95.229   21.102  103.201   26.559   81.579   34.752   10.022   1.3250   8.5941   2.0504 1.427682 2.441325 
1 1 1    0   14   40 o   22.429   1.0244  512.224   45.951  512.224   45.951   0.0000   0.0000   22.429   1.0244  ?   ?       ?      ? 
1 1 1    0   14   41 o   17.749   1.0521  322.060   37.349  322.060   37.349   0.0000   0.0000   17.749   1.0521  ?   ?       ?      ? 
1 1 1    0   14   42 o   7.7838   1.1780   62.629   18.338   62.629   18.338   0.0000   0.0000   7.7838   1.1780  ?   ?       ?      ? 
1 1 1    0   14   43 o   13.307   0.8379  180.499   22.299  180.499   22.299   0.0000   0.0000   13.307   0.8379  ?   ?       ?      ? 
1 1 1    0   14   44 o   7.4918   1.0398   60.917   14.740   60.720   18.531   61.258   24.319   7.6133   1.2170   7.3703   1.6863 0.2429299 2.079633 
1 1 1    0   14   45 o   10.159   0.9084   95.121   16.605   78.911   19.091  145.496   33.654   8.6935   1.0980   11.625   1.4475 -2.931227 1.816849 
1 1 1    0   14   46 o   8.2897   1.1570   71.589   16.280   65.669   18.555   91.383   33.928   7.8700   1.1789   8.7095   1.9911 -0.8394585 2.313944 
1 1 1    0   14   47 o   4.8314   1.2457   24.341   13.905   23.571   15.771   27.031   29.475   4.5787   1.4963   5.0841   1.9920 -0.5053520 2.491404 
1 1 1    0   14   48 o   3.2179   0.9890  -1.2527   11.607  -7.6395   14.604   9.7036   19.127   2.6429   1.2132   3.7929   1.5623 -1.150021 1.978032 
1 1 1    0   14   49 o   7.9902   0.9847   74.645   14.985   78.814   19.638   68.835   23.184   8.4593   1.1607   7.5211   1.5910 0.9382386 1.969367 
1 1 1    0   14   50 f   7.2789   0.9301   61.592   13.223   68.527   19.108   55.221   18.317   7.7718   1.2293   6.7860   1.3962 0.9858236 1.860256 
1 1 1    0   15    1 o   21.988   0.4228  488.706   18.392  530.617   24.976  439.055   27.185   23.029   0.5423   20.946   0.6489 2.083281 0.8456756 
1 1 1    0   15    2 o   67.639   0.8025  4585.74  108.539  4612.01  152.359  4558.68  154.663   67.837   1.1230   67.441   1.1467 0.3965073 1.604955 
1 1 1    0   15    3 o   14.362   0.5328  220.467   13.628  241.359   16.425  174.310   24.414   15.532   0.5287   13.193   0.9253 2.339080 1.065682 
1 1 1    0   15    4 o   39.416   0.7708  1555.24   60.722  1517.46   84.048  1596.50   87.825   38.916   1.0799   39.915   1.1001 -0.9991302 1.541559 
1 1 1    0   15    5 o   33.838   0.7145  1146.33   48.322  1132.18   66.890  1161.77   69.883   33.620   0.9948   34.055   1.0260 -0.4348297 1.429098 
1 1 1    0   15    6 o   30.850   0.6931  955.900   42.632  1000.29   58.925  907.148   61.755   31.606   0.9322   30.094   1.0260 1.511745 1.386265 
1 1 1    0   15    7 o   21.923   0.6191  481.989   27.074  494.133   37.243  468.381   39.426   22.217   0.8382   21.629   0.9114 0.5887699 1.238240 
1 1 1    0   15    8 o   7.8706   0.5507   57.809   8.3495   79.378   14.350   46.770   10.266   8.9052   0.8057   6.8360   0.7509 2.069148 1.101373 
1 1 1    0   15    9 o   36.859   0.6147  1357.75   40.124  1365.13   77.650  1355.06   46.865   36.918   1.0517   36.800   0.6368 0.1174507 1.229412 
1 1 1    0   15   10 o   71.849   0.9932  5225.31  124.061  5079.56  244.820  5275.67  143.905   71.117   1.7213   72.581   0.9913 -1.464958 1.986326 
1 1 1    0   15   11 o   48.236   0.7140  2288.31   61.053  2420.22  119.415  2241.63   71.040   49.144   1.2149   47.327   0.7505 1.817371 1.428064 
1 1 1    0   15   12 o   19.985   0.5030  398.122   17.852  403.147   34.455  396.278   20.872   20.068   0.8584   19.903   0.5244 0.1652031 1.005918 
1 1 1    0   15   13 o  109.356   1.4185 12008.67  269.805 12081.87  536.432 11983.88  312.162  109.413   2.4514  109.300   1.4280 0.1135941 2.837002 
1 1 1    0   15   14 o   22.078   0.5365  500.529   20.629  462.075   40.067  514.399   24.063   21.480   0.9327   22.675   0.5306 -1.194763 1.073025 
1 1 1    0   15   15 o   12.325   0.5454  151.989   13.445   0.0000   0.0000  151.989   13.445  ?   ?    12.325   0.5454      ?      ? 
1 1 1    0   15   16 o   37.648   0.6508  1418.43   49.004   0.0000   0.0000  1418.43   49.004  ?   ?    37.648   0.6508      ?      ? 
1 1 1    0   15   17 o   30.491   0.5935  930.351   36.193   0.0000   0.0000  930.351   36.193  ?   ?    30.491   0.5935      ?      ? 
1 1 1    0   15   18 o   24.825   0.5757  609.833   27.350  642.059   46.482  592.767   33.826   25.316   0.9180   24.334   0.6950 0.9817638 1.151453 
1 1 1    0   15   19 o   14.798   0.5856  225.377   16.099  202.461   27.859  236.865   19.726   14.214   0.9800   15.383   0.6411 -1.169810 1.171116 
1 1 1    0   15   20 o   28.048   0.6020  776.228   32.188  826.888   55.305  750.276   39.584   28.722   0.9628   27.373   0.7230 1.349014 1.204026 
1 1 1    0   15   21 o   27.259   0.5584  724.022   26.931  787.728   53.179  702.049   31.232   28.033   0.9485   26.484   0.5896 1.549248 1.116835 
1 1 1    0   15   22 f   31.506   0.5879  971.826   32.636  1043.85   64.667  947.213   37.803   32.254   1.0025   30.757   0.6145 1.496790 1.175831 
1 1 1    0   15   23 o   5.8165   0.7977   31.173   8.7122   47.161   15.591   23.914   10.505   6.8499   1.1381   4.7832   1.1182 2.066693 1.595472 
1 1 1    0   15   24 o   38.350   0.5714  1475.12   43.818  1503.72   61.952  1446.50   61.984   38.723   0.7999   37.977   0.8161 0.7460518 1.142751 
1 1 1    0   15   25 f   37.216   0.7409  1445.13   50.532  1535.33   61.474  1257.19   88.733   39.120   0.7857   35.312   1.2564 3.808701 1.481878 
1 1 1    0   15   26 o   25.542   0.6231  656.284   29.836  657.920   36.371  652.917   52.171   25.612   0.7100   25.473   1.0240 0.1386528 1.246125 
1 1 1    0   15   27 o   9.5247   0.7212   89.758   13.609   79.774   17.825  103.714   21.074   8.9019   1.0012   10.148   1.0384 -1.245657 1.442429 
1 1 1    0   15   28 o   25.938   0.5964  674.213   29.663  669.900   36.966  682.012   49.710   25.839   0.7153   26.038   0.9546 -0.1984863 1.192862 
1 1 1    0   15   29 o   21.940   0.5830  482.162   24.711  477.356   31.079  490.424   40.747   21.806   0.7126   22.074   0.9230 -0.2676983 1.166060 
1 1 1    0   15   30 o   9.0583   0.7733   80.650   13.725   72.561   17.422   93.884   22.284   8.4809   1.0271   9.6357   1.1563 -1.154714 1.546626 
1 1 1    0   15   31 o   33.720   0.5483  1142.79   36.960  1188.06   52.396  1097.95   52.145   34.388   0.7618   33.052   0.7888 1.335381 1.096655 
1 1 1    0   15   32 o   33.598   0.5466  1136.08   36.711  1095.54   51.988  1176.41   51.846   32.996   0.7878   34.200   0.7580 -1.203953 1.093231 
1 1 1    0   15   33 o   14.833   0.5408  221.294   16.020  238.361   22.934  205.033   22.387   15.394   0.7449   14.272   0.7843 1.121205 1.081663 
1 1 1    0   15   34 o   4.1908   1.0528   15.539   11.096   13.198   15.271   18.157   16.150   3.9857   1.4624   4.3960   1.5150 -0.4103625 2.105694 
1 1 1    0   15   35 o   11.250   0.7108  124.331   15.652  111.239   19.815  146.057   25.524   10.493   0.9442   12.007   1.0629 -1.514247 1.421679 
1 1 1    0   15   36 o   10.979   1.3620  123.327   29.907  123.327   29.907   0.0000   0.0000   10.979   1.3620  ?   ?       ?      ? 
1 1 1    0   15   37 o   27.618   1.0933  774.907   60.387  774.907   60.387   0.0000   0.0000   27.618   1.0933  ?   ?       ?      ? 
1 1 1    0   15   38 o   21.795   1.0706  483.383   46.670  483.383   46.670   0.0000   0.0000   21.795   1.0706  ?   ?       ?      ? 
1 1 1    0   15   39 o   6.7154   1.7895   49.146   24.470   49.146   24.470   0.0000   0.0000   6.7154   1.7895  ?   ?       ?      ? 
1 1 1    0   15   40 o   24.128   1.0292  593.629   49.664  593.629   49.664   0.0000   0.0000   24.128   1.0292  ?   ?       ?      ? 
1 1 1    0   15   41 o   8.1683   0.9431   68.674   14.461   64.445   17.922   76.562   24.480   7.9124   1.1325   8.4242   1.5083 -0.5118003 1.886184 
1 1 1    0   15   42 o   25.461   0.5382  656.883   27.345  597.512   37.907  721.298   39.484   24.254   0.7815   26.669   0.7403 -2.415396 1.076411 
1 1 1    0   15   43 o   9.7465   0.7441   97.974   14.485   91.810   19.944  104.857   21.073   9.4209   1.0585   10.072   1.0461 -0.6510935 1.488221 
1 1 1    0   15   44 o   5.9684   0.9834   40.699   12.550   59.548   16.968   17.934   18.647   7.5559   1.1228   4.3809   1.6147 3.174942 1.966734 
1 1 1    0   15   45 f   7.9327   1.1867   64.175   16.058   56.558   18.307   89.578   33.433   7.1814   1.3234   8.6841   1.9702 -1.502607 2.373400 
1 1 1    0   15   46 o   15.200   0.7799  240.670   20.866  235.936   24.268  254.098   40.869   15.121   0.8024   15.278   1.3375 -0.1571274 1.559756 
1 1 1    0   15   47 o   10.754   1.0177  131.833   17.377  133.484   19.824  126.354   36.112   11.303   0.8769   10.205   1.8368 1.097638 2.035387 
1 1 1    0   15   48 o   4.3992   1.1434   19.981   12.966   15.134   16.504   27.796   20.956   3.9396   1.5046   4.8589   1.7221 -0.9193182 2.286782 
1 1 1    0   15   49 o   2.6928   0.8804 -18.3462   11.899 -38.1255   16.175   4.9847   17.567   1.9953   0.9958   3.3902   1.4521 -1.394921 1.760729 
1 1 1    0   16    0 o  106.557   1.6848 11402.41  359.037 11355.87  504.847 11450.04  510.713  106.339   2.3738  106.775   2.3915 -0.4365845 3.369606 
1 1 1    0   16    1 o   42.258   0.5737  1794.93   48.280  1907.41   66.735  1671.40   69.934   43.655   0.7644   40.860   0.8558 2.794502 1.147419 
1 1 1    0   16    2 o   97.035   1.3442  9500.38  246.476  9361.95  423.236  9571.42  303.194   96.412   2.1949   97.659   1.5523 -1.246544 2.688383 
1 1 1    0   16    3 o   90.104   1.4522  8168.83  261.672  8139.90  367.282  8198.66  372.903   89.945   2.0417   90.263   2.0657 -0.3175354 2.904386 
1 1 1    0   16    4 o   28.302   0.6690  807.883   37.585  873.192   51.582  733.959   54.878   29.533   0.8733   27.071   1.0136 2.462017 1.337901 
1 1 1    0   16    5 o   72.189   1.1995  5232.04  173.163  5148.12  242.707  5319.05  247.133   71.600   1.6949   72.778   1.6979 -1.178429 2.399027 
1 1 1    0   16    6 o   73.254   1.2232  5392.34  179.120  5509.69  251.408  5271.36  255.265   74.070   1.6971   72.438   1.7619 1.631615 2.446342 
1 1 1    0   16    7 o   33.685   0.7212  1136.48   48.541  1137.30   67.199  1135.58   70.195   33.699   0.9970   33.672   1.0423 0.2775192E-01 1.442415 
1 1 1    0   16    8 o   97.898   1.5742  9652.65  308.205  9678.58  434.077  9626.29  437.680   98.035   2.2139   97.762   2.2385 0.2728043 3.148368 
1 1 1    0   16    9 o   27.788   0.5538  789.976   26.999  737.040   52.005  809.508   31.589   27.131   0.9584   28.446   0.5553 -1.314661 1.107633 
1 1 1    0   16   10 o   49.680   0.7164  2392.94   63.512  2646.38  124.166  2303.13   73.914   51.389   1.2081   47.971   0.7704 3.418793 1.432829 
1 1 1    0   16   11 o   17.547   0.5152  321.408   15.677  281.331   30.200  336.192   18.343   16.762   0.9008   18.332   0.5003 -1.569607 1.030431 
1 1 1    0   16   12 o   31.140   0.5900  995.389   32.078  920.255   62.094  1022.74   37.465   30.309   1.0243   31.971   0.5859 -1.662022 1.180070 
1 1 1    0   16   13 o   41.187   0.6477  1665.38   47.415  1771.81   92.466  1627.41   55.230   42.049   1.0995   40.325   0.6848 1.723816 1.295342 
1 1 1    0   16   14 o   31.427   0.5922  1010.50   32.514  944.279   63.055  1034.49   37.949   30.701   1.0269   32.154   0.5901 -1.452604 1.184394 
1 1 1    0   16   15 o   69.797   0.9689  4879.75  135.248   0.0000   0.0000  4879.75  135.248  ?   ?    69.797   0.9689      ?      ? 
1 1 1    0   16   16 o   81.524   1.0998  6662.71  179.326   0.0000   0.0000  6662.71  179.326  ?   ?    81.524   1.0998      ?      ? 
1 1 1    0   16   17 o   47.533   0.7429  2262.06   70.624   0.0000   0.0000  2262.06   70.624  ?   ?    47.533   0.7429      ?      ? 
1 1 1    0   16   18 o   62.683   0.9407  3939.11  111.904  3965.62  191.543  3925.37  137.883   62.802   1.5250   62.564   1.1019 0.2383003 1.881440 
1 1 1    0   16   19 o   38.451   0.7007  1513.98   50.694  1385.29   86.059  1582.36   62.734   37.156   1.1581   39.747   0.7892 -2.591362 1.401399 
1 1 1    0   16   20 o   41.902   0.7080  1721.95   56.819  1892.48   97.221  1633.49   70.022   43.429   1.1193   40.375   0.8671 3.053616 1.415906 
1 1 1    0   16   21 o   25.105   0.5915  629.766   28.039  637.977   48.575  625.663   34.338   25.217   0.9631   24.992   0.6870 0.2244701 1.183030 
1 1 1    0   16   22 o   12.212   0.5883  136.971   12.575  176.101   26.124  125.170   14.347   13.245   0.9862   11.179   0.6417 2.065863 1.176592 
1 1 1    0   16   23 o   40.723   0.5906  1663.93   48.085  1713.80   67.981  1613.99   68.025   41.336   0.8223   40.110   0.8480 1.225586 1.181203 
1 1 1    0   16   24 o   27.895   0.6073  773.061   32.203  806.955   55.411  755.775   39.571   28.336   0.9778   27.454   0.7207 0.8820171 1.214653 
1 1 1    0   16   25 o   37.156   0.5642  1385.96   41.917  1414.95   59.277  1356.96   59.281   37.546   0.7894   36.766   0.8062 0.7802849 1.128309 
1 1 1    0   16   26 o   14.549   0.6234  211.779   17.420  209.267   21.725  216.304   29.151   14.439   0.7523   14.659   0.9943 -0.2202740 1.246833 
1 1 1    0   16   27 o   8.4962   0.7886   73.579   13.060   76.712   16.900   68.935   20.576   8.7317   0.9678   8.2608   1.2454 0.4709597 1.577218 
1 1 1    0   16   28 o   15.550   0.7498  242.802   23.319  242.802   23.319   0.0000   0.0000   15.550   0.7498  ?   ?       ?      ? 
1 1 1    0   16   29 o   22.103   0.5950  498.892   25.156  518.810   31.655  464.754   41.442   22.731   0.6963   21.474   0.9649 1.256945 1.189912 
1 1 1    0   16   30 o   39.953   0.7084  1601.36   53.757  1585.17   66.206  1632.69   92.097   39.706   0.8337   40.200   1.1455 -0.4941063 1.416752 
1 1 1    0   16   31 o   12.099   0.5717  147.028   13.819  155.758   20.057  139.139   19.067   12.440   0.8061   11.757   0.8109 0.6827955 1.143397 
1 1 1    0   16   32 f   9.3106   0.9421   97.992   15.075  112.826   18.518   68.843   25.959   10.580   0.8752   8.0415   1.6687 2.538210 1.884300 
1 1 1    0   16   33 o   14.315   0.7829  206.301   22.415  206.301   22.415   0.0000   0.0000   14.315   0.7829  ?   ?       ?      ? 
1 1 1    0   16   34 o   16.646   0.7416  278.828   24.690  278.828   24.690   0.0000   0.0000   16.646   0.7416  ?   ?       ?      ? 
1 1 1    0   16   35 o   4.6394   1.5264   21.313   16.399   21.313   16.399   0.0000   0.0000   4.6394   1.5264  ?   ?       ?      ? 
1 1 1    0   16   36 o   26.141   1.0829  693.958   56.616  693.958   56.616   0.0000   0.0000   26.141   1.0829  ?   ?       ?      ? 
1 1 1    0   16   37 o   33.033   1.1419  1112.03   75.441  1112.03   75.441   0.0000   0.0000   33.033   1.1419  ?   ?       ?      ? 
1 1 1    0   16   38 o   12.975   0.7523  178.090   18.370  149.093   30.226  195.075   23.133   12.060   1.2531   13.890   0.8327 -1.830080 1.504566 
1 1 1    0   16   39 o   6.6888   1.0962   51.501   14.799   29.296   24.030   65.067   18.783   5.4094   1.8486   7.9682   1.1786 -2.558813 2.192389 
1 1 1    0   16   40 o   18.279   0.6601  341.040   23.276  337.298   38.199  343.250   29.355   18.154   1.0521   18.403   0.7975 -0.2494335 1.320223 
1 1 1    0   16   41 o   6.6196   1.0184   47.445   13.162   36.785   18.102   59.404   19.172   5.7940   1.5369   7.4452   1.3367 -1.651214 2.036837 
1 1 1    0   16   42 o   16.263   0.5647  269.551   18.334  274.244   25.305  264.364   26.601   16.422   0.7704   16.104   0.8259 0.3184910 1.129483 
1 1 1    0   16   43 f   13.239   0.6169  180.056   16.285  188.542   22.564  170.831   23.526   13.580   0.8308   12.897   0.9120 0.6824951 1.233712 
1 1 1    0   16   44 o   11.050   0.6690  125.842   14.749  114.229   20.359  138.665   21.394   10.506   0.9689   11.594   0.9226 -1.087566 1.337925 
1 1 1    0   16   45 o   8.9232   0.7510   83.315   13.376   79.531   18.226   87.731   19.691   8.7106   1.0462   9.1358   1.0777 -0.4252176 1.501974 
1 1 1    0   16   46 f   15.057   0.8097  250.650   20.768  258.711   24.121  227.551   40.832   15.828   0.7620   14.286   1.4290 1.541620 1.619494 
1 1 1    0   16   47 o   5.9555   1.2680   42.703   14.778   42.231   16.746   44.364   31.424   6.0334   1.4127   5.8776   2.1060 0.1557751 2.535953 
1 1 1    0   16   48 o   4.3540   1.1405   20.937   13.128   19.317   17.641   22.949   19.655   4.2161   1.5673   4.4919   1.6574 -0.2758126 2.281091 
1 1 1    0   16   49 o   3.6295   1.0650   8.9546   12.468   4.2608   15.953   16.324   19.988   3.2147   1.3805   4.0442   1.6222 -0.8295238 2.130089 
1 1 1    0   17    1 o   11.568   0.5775  133.894   13.363   0.0000   0.0000  133.894   13.363  ?   ?    11.568   0.5775      ?      ? 
1 1 1    0   17    2 o   26.780   0.6582  717.604   35.252   0.0000   0.0000  717.604   35.252  ?   ?    26.780   0.6582      ?      ? 
1 1 1    0   17    3 o   39.981   0.7933  1599.92   63.436   0.0000   0.0000  1599.92   63.436  ?   ?    39.981   0.7933      ?      ? 
1 1 1    0   17    4 o   68.568   1.1565  4723.53  158.451  4851.29  221.415  4589.42  226.852   69.526   1.5923   67.610   1.6776 1.915886 2.312999 
1 1 1    0   17    5 o   48.093   0.8861  2320.65   85.116  2380.29  118.269  2256.58  122.592   48.738   1.2133   47.448   1.2919 1.289894 1.772293 
1 1 1    0   17    6 f   41.139   0.8033  1696.74   66.017  1724.46   91.593  1666.78   95.238   41.491   1.1038   40.787   1.1675 0.7039413 1.606653 
1 1 1    0   17    7 o   40.242   0.7967  1624.71   64.008  1673.98   88.842  1571.54   92.298   40.880   1.0866   39.604   1.1653 1.275658 1.593306 
1 1 1    0   17    8 o   48.145   0.8879  2322.57   85.469  2283.54  119.158  2363.94  122.662   47.730   1.2483   48.561   1.2630 -0.8315811 1.775738 
1 1 1    0   17    9 o   35.836   0.6194  1313.18   38.788  1229.22   75.222  1343.60   45.271   35.027   1.0738   36.644   0.6177 -1.616306 1.238763 
1 1 1    0   17   10 o   35.686   0.6014  1257.86   38.168  1312.63   74.028  1238.03   44.545   36.198   1.0225   35.174   0.6332 1.024323 1.202737 
1 1 1    0   17   11 o   27.204   0.5306  720.218   25.909  787.404   50.054  695.628   30.281   28.041   0.8925   26.367   0.5742 1.674021 1.061269 
1 1 1    0   17   12 o   31.940   0.5619  990.819   32.196  1090.21   62.339  954.661   37.599   32.993   0.9447   30.888   0.6086 2.105297 1.123809 
1 1 1    0   17   13 f   64.573   0.9221  4266.79  103.003  4012.89  203.033  4354.78  119.527   63.204   1.6062   65.943   0.9063 -2.739334 1.844229 
1 1 1    0   17   14 o   51.823   0.7826  2688.94   81.111   0.0000   0.0000  2688.94   81.111  ?   ?    51.823   0.7826      ?      ? 
1 1 1    0   17   15 o   20.443   0.5357  418.174   21.901   0.0000   0.0000  418.174   21.901  ?   ?    20.443   0.5357      ?      ? 
1 1 1    0   17   16 o   43.063   0.6984  1856.45   60.151   0.0000   0.0000  1856.45   60.151  ?   ?    43.063   0.6984      ?      ? 
1 1 1    0   17   17 o   36.846   0.7874  1359.70   58.022   0.0000   0.0000  1359.70   58.022  ?   ?    36.846   0.7874      ?      ? 
1 1 1    0   17   18 o   54.786   0.8555  3014.28   88.986  3008.07  151.839  3017.53  109.823   54.710   1.3877   54.861   1.0009 -0.1509857 1.710972 
1 1 1    0   17   19 o   11.508   0.6201  116.385   13.177  179.494   25.357   93.037   15.423   13.380   0.9476   9.6365   0.8002 3.743378 1.240279 
1 1 1    0   17   20 o   21.317   0.5368  439.991   20.058  487.549   40.347  424.378   23.117   22.046   0.9151   20.588   0.5614 1.457664 1.073573 
1 1 1    0   17   21 o   41.800   0.6662  1721.85   49.205  1821.41   96.690  1687.06   57.160   42.566   1.1358   41.033   0.6965 1.533043 1.332317 
1 1 1    0   17   22 o   27.269   0.4632  746.670   24.733  736.949   39.059  753.177   31.957   27.115   0.7203   27.423   0.5827 -0.3081589 0.9264322 
1 1 1    0   17   23 o   24.340   0.5917  594.721   27.186  594.555   46.971  594.805   33.337   24.323   0.9656   24.358   0.6843 -0.3524590E-01 1.183473 
1 1 1    0   17   24 o   27.523   0.5040  759.737   27.743  766.839   39.479  752.810   38.993   27.650   0.7139   27.396   0.7117 0.2538338 1.008037 
1 1 1    0   17   25 o   40.943   0.5924  1684.18   48.506  1678.98   68.460  1689.41   68.735   40.880   0.8373   41.007   0.8381 -0.1265793 1.184707 
1 1 1    0   17   26 o   11.574   0.7519  140.292   16.002  150.023   19.562  120.615   27.819   12.223   0.8002   10.924   1.2732 1.298239 1.503824 
1 1 1    0   17   27 o   35.914   0.6957  1292.14   46.668  1279.78   56.532  1318.58   82.691   35.691   0.7920   36.137   1.1441 -0.4463196 1.391469 
1 1 1    0   17   28 o   9.8783   0.7409   93.654   14.136   81.170   17.449  117.494   24.113   8.9738   0.9722   10.783   1.1181 -1.809004 1.481706 
1 1 1    0   17   29 o   19.443   0.7100  379.492   27.607  379.492   27.607   0.0000   0.0000   19.443   0.7100  ?   ?       ?      ? 
1 1 1    0   17   30 o   31.620   0.7541  1005.41   47.692  1005.41   47.692   0.0000   0.0000   31.620   0.7541  ?   ?       ?      ? 
1 1 1    0   17   31 o   14.617   0.7751  214.968   22.658  214.968   22.658   0.0000   0.0000   14.617   0.7751  ?   ?       ?      ? 
1 1 1    0   17   32 o   31.834   0.7632  1019.86   48.593  1019.86   48.593   0.0000   0.0000   31.834   0.7632  ?   ?       ?      ? 
1 1 1    0   17   33 o   17.781   0.7316  318.067   26.018  318.067   26.018   0.0000   0.0000   17.781   0.7316  ?   ?       ?      ? 
1 1 1    0   17   34 o   7.0139   1.0115   51.187   13.465   47.562   17.239   56.860   21.565   6.7149   1.3307   7.3129   1.5239 -0.5980072 2.023076 
1 1 1    0   17   35 o   28.176   0.6579  794.815   34.984  827.546   61.008  778.780   42.702   28.554   1.0683   27.799   0.7680 0.7546787 1.315733 
1 1 1    0   17   36 o   9.8794   0.8993   99.775   16.616   99.862   29.173   99.733   20.216   9.8437   1.4818   9.9151   1.0194 -0.7140255E-01 1.798602 
1 1 1    0   17   37 o   3.6627   1.0977   1.6822   13.305   4.9177   22.720  -0.0067   16.415   4.0467   1.6878   3.2787   1.4040 0.7679639 2.195443 
1 1 1    0   17   38 o   4.4518   1.1747   14.518   13.930   24.972   22.428   7.9534   17.773   5.0926   1.7836   3.8109   1.5293 1.281677 2.349473 
1 1 1    0   17   39 o   17.898   0.6502  323.722   22.427  332.833   37.257  318.545   28.086   18.056   1.0317   17.739   0.7916 0.3170090 1.300430 
1 1 1    0   17   40 o   22.386   0.6386  506.930   27.607  525.959   45.721  496.011   34.632   22.661   1.0088   22.111   0.7832 0.5505219 1.277114 
1 1 1    0   17   41 f   9.8095   0.7305   99.171   14.177   81.464   19.730  118.071   20.383   8.8810   1.1108   10.738   0.9491 -1.856988 1.461073 
1 1 1    0   17   42 o   12.403   0.6224  157.151   15.408  144.366   21.239  171.358   22.388   11.866   0.8949   12.939   0.8652 -1.072239 1.244734 
1 1 1    0   17   43 o   13.573   0.6045  189.458   16.360  200.583   22.783  177.616   23.507   14.001   0.8136   13.144   0.8942 0.8569431 1.208967 
1 1 1    0   17   44 o   10.279   0.6923  110.451   14.140  119.891   19.560  100.119   20.464   10.769   0.9082   9.7893   1.0452 0.9797745 1.384654 
1 1 1    0   17   45 o   6.3574   0.9772   47.146   12.593   65.731   17.363   26.520   18.291   7.8636   1.1040   4.8512   1.6128 3.012369 1.954430 
1 1 1    0   17   46 f   6.0584   1.1677   47.979   14.640   54.403   16.577   25.216   31.205   7.0963   1.1680   5.0206   2.0222 2.075737 2.335334 
1 1 1    0   17   47 o   9.9257   0.9305   98.370   16.295   85.989   18.623  138.803   33.655   8.9408   1.0415   10.911   1.5423 -1.969753 1.861044 
1 1 1    0   17   48 o   4.0362   1.5315   17.212   17.030   17.212   17.030   0.0000   0.0000   4.0362   1.5315  ?   ?       ?      ? 
1 1 1    0   18    0 o   18.599   0.5831  348.655   21.486  368.992   29.008  323.940   31.979   19.205   0.7552   17.993   0.8886 1.212046 1.166217 
1 1 1    0   18    1 o   57.417   0.8487  3256.18   93.316  3466.50  158.700  3145.04  115.367   58.797   1.3495   56.036   1.0294 2.760815 1.697330 
1 1 1    0   18    2 o   48.907   0.7662  2375.97   71.344  2461.56  122.140  2331.64   87.897   49.557   1.2323   48.257   0.9107 1.300480 1.532322 
1 1 1    0   18    3 o   23.584   0.5442  551.045   24.331  574.341   42.095  539.358   29.816   23.951   0.8788   23.217   0.6421 0.7344704 1.088373 
1 1 1    0   18    4 o   54.471   1.3839  2976.08  150.764   0.0000   0.0000  2976.08  150.764  ?   ?    54.471   1.3839      ?      ? 
1 1 1    0   18    5 o   25.749   0.9438  663.984   48.605   0.0000   0.0000  663.984   48.605  ?   ?    25.749   0.9438      ?      ? 
1 1 1    0   18    6 o   64.568   1.5741  4186.43  203.273   0.0000   0.0000  4186.43  203.273  ?   ?    64.568   1.5741      ?      ? 
1 1 1    0   18    7 o   4.3478   1.3800   18.600   13.479   0.0000   0.0000   18.600   13.479  ?   ?    4.3478   1.3800      ?      ? 
1 1 1    0   18    8 f   45.448   1.2345  2071.04  112.208   0.0000   0.0000  2071.04  112.208  ?   ?    45.448   1.2345      ?      ? 
1 1 1    0   18    9 o   32.394   0.7179  1050.33   46.487  1025.24   64.404  1077.62   67.168   31.991   1.0066   32.797   1.0240 -0.8060303 1.435884 
1 1 1    0   18   10 o   59.469   0.8247  3480.41   86.517  3682.05  170.508  3410.49  100.401   60.576   1.4074   58.362   0.8602 2.214310 1.649420 
1 1 1    0   18   11 o   56.348   0.7933  3123.74   79.004  3307.88  155.281  3059.43   91.769   57.419   1.3522   55.277   0.8301 2.141258 1.586643 
1 1 1    0   18   12 o   67.415   0.9259  4523.51  109.462  4638.17  216.054  4483.92  126.962   67.929   1.5903   66.901   0.9489 1.028702 1.851860 
1 1 1    0   18   13 o   18.727   0.5122  348.822   16.920  355.899   33.066  346.312   19.693   18.850   0.8771   18.604   0.5293 0.2457619 1.024424 
1 1 1    0   18   14 o   87.176   1.1722  7622.91  204.383   0.0000   0.0000  7622.91  204.383  ?   ?    87.176   1.1722      ?      ? 
1 1 1    0   18   15 o   60.634   0.8742  3683.24  106.011   0.0000   0.0000  3683.24  106.011  ?   ?    60.634   0.8742      ?      ? 
1 1 1    0   18   16 f   14.356   0.5337  206.244   15.324   0.0000   0.0000  206.244   15.324  ?   ?    14.356   0.5337      ?      ? 
1 1 1    0   18   17 o   40.348   0.6962  1618.84   53.745  1677.69   91.036  1587.36   66.587   40.891   1.1132   39.804   0.8364 1.087170 1.392386 
1 1 1    0   18   18 o   8.9609   0.6347   74.044   10.686  100.017   19.650   63.139   12.733   9.9845   0.9840   7.9373   0.8021 2.047169 1.269491 
1 1 1    0   18   19 o   15.860   0.5887  253.904   17.185  247.902   30.949  256.579   20.663   15.715   0.9847   16.005   0.6455 -0.2898951 1.177405 
1 1 1    0   18   20 o   32.105   0.5965  1027.10   33.639  1047.97   66.157  1019.83   39.065   32.301   1.0241   31.910   0.6121 0.3913879 1.193078 
1 1 1    0   18   21 o   33.124   0.4837  1093.69   31.544  1132.51   49.551  1067.25   40.902   33.609   0.7372   32.638   0.6266 0.9709625 0.9674890 
1 1 1    0   18   22 o   18.120   0.4947  329.345   17.918  324.138   25.617  334.331   25.071   17.979   0.7124   18.261   0.6865 -0.2823238 0.9893337 
1 1 1    0   18   23 o   34.115   0.5446  1168.16   37.154  1176.90   52.396  1159.32   52.691   34.245   0.7650   33.986   0.7752 0.2583122 1.089117 
1 1 1    0   18   24 o   20.762   0.4919  432.435   20.423  433.748   29.182  431.174   28.594   20.792   0.7017   20.732   0.6896 0.6059837E-01 0.9838747 
1 1 1    0   18   25 o   32.555   0.7530  1063.81   49.028  1063.81   49.028   0.0000   0.0000   32.555   0.7530  ?   ?       ?      ? 
1 1 1    0   18   26 o   29.257   0.7371  859.453   43.132  859.453   43.132   0.0000   0.0000   29.257   0.7371  ?   ?       ?      ? 
1 1 1    0   18   27 o   25.030   0.7166  629.227   35.873  629.227   35.873   0.0000   0.0000   25.030   0.7166  ?   ?       ?      ? 
1 1 1    0   18   28 f   9.2302   0.9759   85.826   18.016   85.826   18.016   0.0000   0.0000   9.2302   0.9759  ?   ?       ?      ? 
1 1 1    0   18   29 f   20.935   0.7094  440.409   29.702  440.409   29.702   0.0000   0.0000   20.935   0.7094  ?   ?       ?      ? 
1 1 1    0   18   30 o   17.872   0.7209  321.112   25.768  321.112   25.768   0.0000   0.0000   17.872   0.7209  ?   ?       ?      ? 
1 1 1    0   18   31 o   13.667   0.6415  185.955   17.099  177.711   21.674  199.540   27.823   13.283   0.8159   14.051   0.9901 -0.7682076 1.282947 
1 1 1    0   18   32 o   8.1685   0.7274   66.947   11.764   81.581   17.456   54.770   15.924   8.9847   0.9715   7.3523   1.0829 1.632366 1.454781 
1 1 1    0   18   33 o   11.197   0.6068  125.979   13.521  144.683   19.732  109.423   18.564   11.981   0.8235   10.412   0.8914 1.568725 1.213563 
1 1 1    0   18   34 o   12.803   0.5895  165.414   15.084  157.213   21.242  173.755   21.422   12.480   0.8510   13.125   0.8161 -0.6450815 1.179094 
1 1 1    0   18   35 o   10.892   0.7917  119.070   16.322  125.581   28.367  115.847   19.956   11.084   1.2797   10.700   0.9325 0.3834381 1.583391 
1 1 1    0   18   36 o   6.1207   1.1507   36.266   13.926   56.458   24.246   26.326   17.012   7.2160   1.7068   5.0255   1.5437 2.190525 2.301370 
1 1 1    0   18   37 o   15.828   0.8028  253.217   25.412   0.0000   0.0000  253.217   25.412  ?   ?    15.828   0.8028      ?      ? 
1 1 1    0   18   38 o   9.6689   0.8576   96.641   15.951   93.866   26.199   98.275   20.108   9.5207   1.3759   9.8172   1.0241 -0.2965136 1.715205 
1 1 1    0   18   39 o   10.595   0.8048  114.327   16.437  120.333   27.417  110.958   20.536   10.772   1.2726   10.418   0.9856 0.3532772 1.609657 
1 1 1    0   18   40 o   11.910   0.6389  144.950   15.204  149.481   21.289  140.234   21.721   12.107   0.8792   11.713   0.9272 0.3932123 1.277762 
1 1 1    0   18   41 o   20.334   0.5318  420.200   21.620  406.714   30.080  434.614   31.096   19.997   0.7521   20.671   0.7522 -0.6744614 1.063699 
1 1 1    0   18   42 o   3.9406   0.9925   10.765   11.310   26.759   15.836  -5.8843   16.157   4.9454   1.4833   2.9359   1.3191 2.009522 1.985001 
1 1 1    0   18   43 o   6.9529   0.9165   52.624   12.393   60.266   17.388   44.736   17.667   7.5724   1.1481   6.3333   1.4288 1.239091 1.832926 
1 1 1    0   18   44 o   4.4212   1.0518   20.910   11.068   24.102   15.605   17.678   15.702   4.6648   1.4853   4.1775   1.4896 0.4873686 2.103556 
1 1 1    0   18   45 o   3.2610   0.9654   4.3444   10.619   7.8906   15.367   1.1037   14.690   3.4729   1.4119   3.0491   1.3171 0.4238193 1.930886 
1 1 1    0   18   46 o   3.3761   1.0328   3.3510   12.154   5.0553   14.595  -0.5060   21.956   3.2308   1.3506   3.5214   1.5628 -0.2906086 2.065532 
1 1 1    0   18   47 o   8.7746   0.9560   88.390   15.307   88.690   18.836   87.807   26.267   9.0504   1.0406   8.4988   1.6041 0.5515671 1.912099 
1 1 1    0   18   48 o   5.3579   0.9490   37.782   13.815   62.148   17.101  -8.0000   23.440   7.4523   1.1474   3.2634   1.5119 4.188865 1.897962 
1 1 1    0   19    1 o   51.867   0.6573  2696.31   68.108  2742.44   94.530  2646.52   98.213   52.331   0.9032   51.403   0.9553 0.9276772 1.314684 
1 1 1    0   19    2 o   39.562   0.5534  1569.92   43.682  1625.11   60.441  1509.56   63.204   40.293   0.7500   38.831   0.8138 1.462292 1.106740 
1 1 1    0   19    3 o   24.218   0.4473  586.755   21.642  583.281   29.851  590.604   31.421   24.143   0.6182   24.293   0.6467 -0.1503181 0.8946598 
1 1 1    0   19    4 o   53.543   0.9497  2875.99  101.613  2878.15  140.860  2873.66  146.723   53.567   1.3148   53.519   1.3708 0.4878998E-01 1.899384 
1 1 1    0   19    5 o   28.896   0.6699  835.549   38.608  826.692   52.560  845.929   56.897   28.731   0.9147   29.061   0.9789 -0.3293133 1.339756 
1 1 1    0   19    6 o   43.397   1.1996  1887.95  104.122   0.0000   0.0000  1887.95  104.122  ?   ?    43.397   1.1996      ?      ? 
1 1 1    0   19    7 o   26.169   0.9636  685.905   50.433   0.0000   0.0000  685.905   50.433  ?   ?    26.169   0.9636      ?      ? 
1 1 1    0   19    8 o   85.962   1.9991  7443.96  343.691   0.0000   0.0000  7443.96  343.691  ?   ?    85.962   1.9991      ?      ? 
1 1 1    0   19    9 o   40.552   1.1613  1648.90   94.181   0.0000   0.0000  1648.90   94.181  ?   ?    40.552   1.1613      ?      ? 
1 1 1    0   19   10 o   47.388   0.8951  2249.51   84.836   0.0000   0.0000  2249.51   84.836  ?   ?    47.388   0.8951      ?      ? 
1 1 1    0   19   11 o   31.048   0.5871  964.694   36.457   0.0000   0.0000  964.694   36.457  ?   ?    31.048   0.5871      ?      ? 
1 1 1    0   19   12 o   29.130   0.5772  849.198   33.630   0.0000   0.0000  849.198   33.630  ?   ?    29.130   0.5772      ?      ? 
1 1 1    0   19   13 o   37.929   0.6482  1440.11   49.169   0.0000   0.0000  1440.11   49.169  ?   ?    37.929   0.6482      ?      ? 
1 1 1    0   19   14 o   44.950   0.7132  2023.12   64.121   0.0000   0.0000  2023.12   64.121  ?   ?    44.950   0.7132      ?      ? 
1 1 1    0   19   15 o   65.047   0.9231  4240.67  120.093   0.0000   0.0000  4240.67  120.093  ?   ?    65.047   0.9231      ?      ? 
1 1 1    0   19   16 o   43.419   0.6989  1888.11   60.690   0.0000   0.0000  1888.11   60.690  ?   ?    43.419   0.6989      ?      ? 
1 1 1    0   19   17 o   52.330   0.8158  2718.47   81.501  2864.86  139.212  2642.13  100.531   53.351   1.3047   51.308   0.9797 2.043594 1.631543 
1 1 1    0   19   18 o   17.314   0.5955  321.382   18.957  240.375   31.465  367.541   23.752   15.472   1.0169   19.156   0.6200 -3.684823 1.190957 
1 1 1    0   19   19 o   39.496   0.7157  1602.73   53.125  1458.68   90.214  1679.20   65.731   38.073   1.1847   40.919   0.8032 -2.845890 1.431346 
1 1 1    0   19   20 o   9.2176   0.5313   83.178   9.6246   96.066   15.452   75.008   12.303   9.7856   0.7895   8.6495   0.7112 1.136185 1.062597 
1 1 1    0   19   21 o   33.878   1.0572  1155.09   71.632  1155.09   71.632   0.0000   0.0000   33.878   1.0572  ?   ?       ?      ? 
1 1 1    0   19   22 o   19.305   0.6972  373.825   26.920  373.825   26.920   0.0000   0.0000   19.305   0.6972  ?   ?       ?      ? 
1 1 1    0   19   23 o   12.889   0.7613  166.762   19.624  166.762   19.624   0.0000   0.0000   12.889   0.7613  ?   ?       ?      ? 
1 1 1    0   19   24 o   10.685   0.8376  114.702   17.900  114.702   17.900   0.0000   0.0000   10.685   0.8376  ?   ?       ?      ? 
1 1 1    0   19   25 o   39.033   0.8166  1531.37   63.751  1531.37   63.751   0.0000   0.0000   39.033   0.8166  ?   ?       ?      ? 
1 1 1    0   19   26 o   4.9991   1.4253   26.051   14.946   26.051   14.946   0.0000   0.0000   4.9991   1.4253  ?   ?       ?      ? 
1 1 1    0   19   27 o   38.331   0.8112  1476.82   62.185  1476.82   62.185   0.0000   0.0000   38.331   0.8112  ?   ?       ?      ? 
1 1 1    0   19   28 o   21.698   0.6232  470.654   25.189  464.267   30.414  484.603   44.947   21.494   0.7075   21.901   1.0261 -0.4067383 1.246403 
1 1 1    0   19   29 o   25.328   0.6204  627.784   29.506  594.553   35.583  700.912   52.786   24.317   0.7317   26.339   1.0021 -2.022419 1.240745 
1 1 1    0   19   30 o   9.0023   0.7727   79.181   13.540   57.742   17.554  110.674   21.276   7.5433   1.1636   10.461   1.0169 -2.918039 1.545307 
1 1 1    0   19   31 f   12.313   0.6725  154.130   15.996  157.131   20.277  149.186   26.027   12.489   0.8118   12.136   1.0723 0.3529892 1.344931 
1 1 1    0   19   32 o   41.397   0.6054  1728.64   50.116  1758.06   70.698  1698.94   71.051   41.755   0.8466   41.039   0.8657 0.7157898 1.210805 
1 1 1    0   19   33 o   6.8677   0.8812   51.006   11.476   36.427   17.062   63.051   15.508   5.8437   1.4631   7.8917   0.9826 -2.048029 1.762440 
1 1 1    0   19   34 f   16.439   0.6748  272.667   20.438  275.802   37.023  271.293   24.512   16.468   1.1241   16.410   0.7469 0.5844116E-01 1.349595 
1 1 1    0   19   35 o   6.2361   1.1395   43.152   13.385   35.696   25.932   45.859   15.628   5.8761   1.9187   6.5961   1.2299 -0.7200069 2.279046 
1 1 1    0   19   36 o   9.4273   0.8755   87.508   15.028   99.968   28.537   82.726   17.677   9.8299   1.4515   9.0247   0.9794 0.8052540 1.751049 
1 1 1    0   19   37 o   5.9060   1.1217   39.219   13.327   29.345   23.374   43.974   16.222   5.3886   1.8233   6.4235   1.3071 -1.034830 2.243476 
1 1 1    0   19   38 o   11.627   0.7442  138.748   16.321  137.672   28.121  139.294   20.042   11.546   1.2177   11.708   0.8559 -0.1619139 1.488424 
1 1 1    0   19   39 f   17.774   0.6456  324.604   21.690  315.949   37.037  329.122   26.759   17.531   1.0563   18.017   0.7426 -0.4862919 1.291226 
1 1 1    0   19   40 o   12.933   0.6001  170.527   15.457  192.561   22.314  150.201   21.431   13.746   0.8116   12.119   0.8842 1.626919 1.200227 
1 1 1    0   19   41 o   3.6638   1.0050   8.0777   10.893   17.565   16.178   0.2085   14.734   4.2526   1.5125   3.0751   1.3238 1.177543 2.009940 
1 1 1    0   19   42 o   5.2777   1.0486   30.970   11.512   32.789   16.810   29.363   15.799   5.4144   1.5004   5.1410   1.4653 0.2733994 2.097240 
1 1 1    0   19   43 o   4.1945   1.0389   17.987   10.740   17.206   16.033   18.623   14.466   4.1705   1.5033   4.2186   1.4344 -0.4811764E-01 2.077801 
1 1 1    0   19   44 o   8.2419   0.7530   72.659   12.316   66.015   17.938   78.584   16.939   7.8460   1.1431   8.6378   0.9805 -0.7917738 1.506043 
1 1 1    0   19   45 o   9.9689   0.6562  104.686   13.065   99.411   18.563  109.863   18.393   9.7043   0.9564   10.233   0.8987 -0.5290232 1.312389 
1 1 1    0   19   46 o   7.7839   0.7699   65.819   11.955   71.845   17.112   60.073   16.709   8.1540   1.0493   7.4138   1.1269 0.7401948 1.539789 
1 1 1    0   19   47 o   4.1725   1.1243   19.049   12.588   20.337   15.120   16.140   22.725   4.1911   1.4647   4.1539   1.7060 0.3720140E-01 2.248528 
1 1 1    0   20    0 o   52.781   0.9413  2792.56   99.240  2837.62  137.518  2743.60  143.355   53.229   1.2918   52.334   1.3696 0.8942261 1.882689 
1 1 1    0   20    1 o   14.015   0.4155  198.120   11.533  210.637   15.584  182.961   17.149   14.509   0.5370   13.521   0.6342 0.9881887 0.8309953 
1 1 1    0   20    2 o   24.859   0.4521  622.039   22.333  659.729   30.506  578.510   32.783   25.677   0.5940   24.042   0.6818 1.634943 0.9042823 
1 1 1    0   20    3 o   95.487   0.9956  9160.71  186.011  9192.53  239.665  9112.52  294.987   95.733   1.2517   95.240   1.5487 0.4935226 1.991272 
1 1 1    0   20    4 o   9.8870   0.6483   99.149   12.609  106.275   16.777   89.899   19.115   10.302   0.8143   9.4719   1.0091 0.8302841 1.296620 
1 1 1    0   20    5 o   36.680   0.7537  1350.62   55.117  1376.46   75.435  1321.03   80.727   37.061   1.0177   36.300   1.1120 0.7613831 1.507382 
1 1 1    0   20    6 f   47.259   0.8859  2247.08   83.482  2350.41  115.499  2134.06  120.802   48.408   1.1930   46.111   1.3099 2.295994 1.771729 
1 1 1    0   20    7 f   77.695   1.2946  6085.74  200.990  6280.26  281.558  5883.62  287.006   78.976   1.7825   76.413   1.8780 2.563354 2.589274 
1 1 1    0   20    8 f   27.375   0.6747  751.175   36.865  755.084   50.611  746.757   53.806   27.453   0.9218   27.298   0.9855 0.1554432 1.349431 
1 1 1    0   20    9 o   47.134   0.8864  2231.45   83.458  2277.73  116.021  2181.81  120.141   47.645   1.2175   46.622   1.2885 1.023399 1.772724 
1 1 1    0   20   10 o   41.621   0.8240  1740.05   68.482  1785.16   95.044  1691.35   98.758   42.187   1.1265   41.055   1.2028 1.132118 1.647900 
1 1 1    0   20   11 o   17.705   0.4989  303.115   15.360  335.769   31.279  292.739   17.632   18.307   0.8543   17.104   0.5154 1.203207 0.9977468 
1 1 1    0   20   12 o   48.119   0.7392  2318.72   71.144   0.0000   0.0000  2318.72   71.144  ?   ?    48.119   0.7392      ?      ? 
1 1 1    0   20   13 o   54.142   0.8032  2936.49   86.977   0.0000   0.0000  2936.49   86.977  ?   ?    54.142   0.8032      ?      ? 
1 1 1    0   20   14 o   41.392   0.6809  1715.90   56.370   0.0000   0.0000  1715.90   56.370  ?   ?    41.392   0.6809      ?      ? 
1 1 1    0   20   15 o   52.574   0.7902  2770.61   83.086   0.0000   0.0000  2770.61   83.086  ?   ?    52.574   0.7902      ?      ? 
1 1 1    0   20   16 o   13.921   0.6569  194.141   18.290   0.0000   0.0000  194.141   18.290  ?   ?    13.921   0.6569      ?      ? 
1 1 1    0   20   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20   19 o   9.6312   1.1790   93.477   22.711   0.0000   0.0000   93.477   22.711  ?   ?    9.6312   1.1790      ?      ? 
1 1 1    0   20   20 o   20.201   0.9401  410.243   37.980  410.243   37.980   0.0000   0.0000   20.201   0.9401  ?   ?       ?      ? 
1 1 1    0   20   21 o   26.569   0.7067  708.247   37.552  708.247   37.552   0.0000   0.0000   26.569   0.7067  ?   ?       ?      ? 
1 1 1    0   20   22 o   13.203   0.7565  174.992   19.976  174.992   19.976   0.0000   0.0000   13.203   0.7565  ?   ?       ?      ? 
1 1 1    0   20   23 o   13.864   0.7473  192.939   20.720  192.939   20.720   0.0000   0.0000   13.864   0.7473  ?   ?       ?      ? 
1 1 1    0   20   24 o   18.038   0.4925  327.186   17.715  297.450   24.994  357.202   25.111   17.210   0.7261   18.866   0.6655 -1.655930 0.9849654 
1 1 1    0   20   25 o   14.647   0.5139  215.572   15.045  207.816   21.312  223.277   21.243   14.383   0.7409   14.911   0.7123 -0.5279999 1.027738 
1 1 1    0   20   26 o   43.506   0.6145  1906.39   53.326  1734.10   75.022  2082.33   75.812   41.506   0.9037   45.506   0.8330 -3.999283 1.229076 
1 1 1    0   20   27 o   32.707   0.6657  1056.68   40.751  1017.44   49.154  1142.92   72.875   31.803   0.7728   33.610   1.0841 -1.807850 1.331363 
1 1 1    0   20   28 o   28.559   0.6429  810.878   34.424  789.742   41.691  856.157   61.021   28.022   0.7439   29.095   1.0487 -1.072752 1.285721 
1 1 1    0   20   29 o   34.356   0.6639  1155.43   43.000  1088.56   52.014  1299.78   76.425   32.881   0.7909   35.830   1.0665 -2.949265 1.327769 
1 1 1    0   20   30 o   11.901   0.6551  138.299   15.293  119.841   19.443  168.247   24.766   10.899   0.8920   12.904   0.9596 -2.005849 1.310151 
1 1 1    0   20   31 o   22.022   0.5974  484.718   25.281  473.928   31.482  504.307   42.420   21.703   0.7253   22.340   0.9494 -0.6362629 1.194759 
1 1 1    0   20   32 o   21.174   0.5926  440.590   24.348  407.012   30.442  500.211   40.564   20.101   0.7572   22.248   0.9116 -2.146534 1.185106 
1 1 1    0   20   33 o   17.123   0.5241  296.370   17.884  273.336   25.633  318.220   24.965   16.466   0.7783   17.780   0.7020 -1.313944 1.048179 
1 1 1    0   20   34 o   28.939   0.6795  864.039   36.379  808.905   64.078  890.262   44.191   28.165   1.1375   29.713   0.7437 -1.547159 1.359043 
1 1 1    0   20   35 o   9.3477   0.9513   94.015   15.241   84.630   28.487   97.779   18.039   8.8741   1.6662   9.8213   0.9184 -0.9472761 1.902576 
1 1 1    0   20   36 o   11.343   0.7754  125.219   16.199  147.710   30.355  116.265   19.154   11.981   1.2668   10.706   0.8946 1.275734 1.550815 
1 1 1    0   20   37 o   27.689   0.6405  778.687   33.677  784.520   57.511  775.643   41.544   27.693   1.0384   27.685   0.7503 0.8092880E-02 1.281089 
1 1 1    0   20   38 o   7.4886   0.9774   52.009   13.666   92.965   24.407   33.306   16.494   9.4497   1.2914   5.5275   1.4674 3.922215 1.954781 
1 1 1    0   20   39 o   10.804   0.6455  119.007   13.895  134.407   20.244  105.291   19.105   11.470   0.8825   10.137   0.9424 1.333111 1.291036 
1 1 1    0   20   40 o   6.5376   0.9341   46.907   11.894   37.441   17.561   54.928   16.166   5.8060   1.5012   7.2691   1.1120 -1.463084 1.868168 
1 1 1    0   20   41 o   9.6546   0.6786   96.207   13.028  110.337   18.796   83.141   18.074   10.353   0.9078   8.9565   1.0090 1.396085 1.357258 
1 1 1    0   20   42 o   5.2841   0.9927   30.760   10.953   41.589   16.010   21.233   15.017   6.1196   1.3448   4.4486   1.4605 1.671035 1.985302 
1 1 1    0   20   43 o   13.812   0.5608  196.988   15.489  201.684   22.088  192.444   21.727   13.975   0.7903   13.648   0.7960 0.3270044 1.121631 
1 1 1    0   20   44 o   15.577   0.5505  252.233   17.065  225.975   24.276  277.884   23.993   14.741   0.8234   16.414   0.7309 -1.672612 1.100991 
1 1 1    0   20   45 o   9.4583   0.6835   94.711   12.763  116.466   18.761   75.969   17.413   10.506   0.8928   8.4101   1.0353 2.096308 1.367082 
1 1 1    0   20   46 o   4.2570   0.9561   19.515   10.631   2.3816   15.597   34.384   14.530   3.1247   1.3535   5.3893   1.3507 -2.264558 1.912147 
1 1 1    0   20   47 o   8.5314   0.9139   80.735   14.783   73.964   17.979   94.868   25.974   8.1560   1.1022   8.9068   1.4581 -0.7508774 1.827825 
1 1 1    0   21    1 o   62.891   0.7013  3963.85   86.071  3963.75  110.269  3964.00  137.696   62.905   0.8765   62.877   1.0950 0.2783966E-01 1.402551 
1 1 1    0   21    2 o   45.611   0.5605  2083.88   49.811  2085.99   63.654  2080.55   80.001   45.648   0.6972   45.574   0.8777 0.7395172E-01 1.120935 
1 1 1    0   21    3 o   33.902   0.4734  1148.41   31.283  1141.19   39.928  1159.89   50.342   33.768   0.5912   34.036   0.7395 -0.2680855 0.9468049 
1 1 1    0   21    4 o   25.290   0.6407  641.219   32.213  644.748   43.330  636.859   48.165   25.371   0.8539   25.210   0.9553 0.1609554 1.281307 
1 1 1    0   21    5 o   34.109   0.7292  1169.47   49.513  1203.80   67.462  1129.39   72.899   34.657   0.9733   33.560   1.0861 1.097397 1.458377 
1 1 1    0   21    6 o   14.495   0.6142  210.985   17.658  214.473   23.609  206.557   26.602   14.633   0.8067   14.357   0.9264 0.2761726 1.228441 
1 1 1    0   21    7 o   24.110   0.6520  585.054   31.236  608.813   42.374  556.780   46.225   24.651   0.8595   23.568   0.9807 1.083538 1.303996 
1 1 1    0   21    8 o   16.274   0.6373  267.593   20.551  286.714   27.902  244.919   30.383   16.918   0.8246   15.631   0.9719 1.286928 1.274568 
1 1 1    0   21    9 o   49.702   0.9231  2486.82   91.544  2600.69  127.197  2364.46  131.853   50.894   1.2496   48.510   1.3590 2.384323 1.846208 
1 1 1    0   21   10 o   78.217   1.3065  6178.14  204.253  6336.88  286.476  6014.02  291.298   79.255   1.8073   77.179   1.8872 2.075882 2.612985 
1 1 1    0   21   11 o   23.849   0.6631  570.649   31.565  575.696   43.391  564.977   46.002   23.964   0.9054   23.735   0.9691 0.2284889 1.326191 
1 1 1    0   21   12 o   31.376   0.5789  988.459   31.820  983.487   62.452  990.203   36.980   31.305   0.9975   31.448   0.5880 -0.1432037 1.157867 
1 1 1    0   21   13 o   18.918   0.9544  359.152   36.110   0.0000   0.0000  359.152   36.110  ?   ?    18.918   0.9544      ?      ? 
1 1 1    0   21   14 o   15.054   0.9683  227.503   29.153   0.0000   0.0000  227.503   29.153  ?   ?    15.054   0.9683      ?      ? 
1 1 1    0   21   15 o   51.265   1.3572  2649.44  139.159   0.0000   0.0000  2649.44  139.159  ?   ?    51.265   1.3572      ?      ? 
1 1 1    0   21   16 o   66.186   1.6044  4435.63  212.383  4435.63  212.383   0.0000   0.0000   66.186   1.6044  ?   ?       ?      ? 
1 1 1    0   21   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21   20 o   24.126   0.6845  583.886   33.026   0.0000   0.0000  583.886   33.026  ?   ?    24.126   0.6845      ?      ? 
1 1 1    0   21   21 o   21.115   0.6760  447.202   28.549   0.0000   0.0000  447.202   28.549  ?   ?    21.115   0.6760      ?      ? 
1 1 1    0   21   22 f   12.958   0.7002  168.530   18.146   0.0000   0.0000  168.530   18.146  ?   ?    12.958   0.7002      ?      ? 
1 1 1    0   21   23 o   14.955   0.6808  224.519   20.361   0.0000   0.0000  224.519   20.361  ?   ?    14.955   0.6808      ?      ? 
1 1 1    0   21   24 f   24.065   0.7003  581.334   33.704   0.0000   0.0000  581.334   33.704  ?   ?    24.065   0.7003      ?      ? 
1 1 1    0   21   25 o   11.226   0.7814  126.686   17.544   0.0000   0.0000  126.686   17.544  ?   ?    11.226   0.7814      ?      ? 
1 1 1    0   21   26 o   20.942   0.7003  440.738   29.333   0.0000   0.0000  440.738   29.333  ?   ?    20.942   0.7003      ?      ? 
1 1 1    0   21   27 f   8.0621   0.7013   65.677   11.286   65.543   16.465   65.796   15.500   8.0518   1.0224   8.0725   0.9600 -0.2066994E-01 1.402504 
1 1 1    0   21   28 f   27.549   0.6571  765.600   33.432  764.761   40.201  767.479   60.198   27.574   0.7290   27.523   1.0936 0.5064774E-01 1.314269 
1 1 1    0   21   29 o   29.960   0.6514  882.941   36.419  844.029   43.748  970.781   65.730   28.959   0.7554   30.961   1.0615 -2.001904 1.302820 
1 1 1    0   21   30 o   25.957   0.6101  678.884   30.281  677.086   37.652  682.177   50.953   25.941   0.7257   25.973   0.9809 -0.3167915E-01 1.220172 
1 1 1    0   21   31 o   36.680   0.6814  1352.07   47.629  1330.81   58.807  1392.59   81.205   36.328   0.8094   37.032   1.0964 -0.7047768 1.362799 
1 1 1    0   21   32 o   18.787   0.6051  353.191   22.000  343.937   27.642  369.184   36.338   18.476   0.7480   19.099   0.9513 -0.6222630 1.210207 
1 1 1    0   21   33 o   17.606   0.5203  312.296   18.314  320.982   26.372  304.206   25.451   17.842   0.7390   17.371   0.7326 0.4712830 1.040616 
1 1 1    0   21   34 o   4.8783   1.4180   25.108   14.661   0.0000   0.0000   25.108   14.661  ?   ?    4.8783   1.4180      ?      ? 
1 1 1    0   21   35 o   8.7396   0.9511   79.180   14.314   81.701   27.599   78.252   16.741   8.7045   1.6456   8.7746   0.9540 -0.7014084E-01 1.902135 
1 1 1    0   21   36 o   22.156   0.6257  500.196   26.241  494.852   44.892  502.970   32.341   22.007   1.0199   22.305   0.7250 -0.2975235 1.251348 
1 1 1    0   21   37 o   8.2419   0.9514   73.199   14.090   68.402   24.729   75.505   17.145   7.8981   1.6199   8.5858   0.9984 -0.6877661 1.902861 
1 1 1    0   21   38 o   6.0066   1.1111   40.112   12.974   37.519   22.936   41.333   15.733   5.8332   1.7926   6.1799   1.3134 -0.3466463 2.222252 
1 1 1    0   21   39 o   14.772   0.5570  223.707   16.359  201.475   23.541  244.469   22.749   14.039   0.8384   15.504   0.7337 -1.465095 1.114090 
1 1 1    0   21   40 o   14.109   0.5687  203.436   16.025  219.169   22.978  188.537   22.360   14.648   0.7843   13.571   0.8238 1.076822 1.137475 
1 1 1    0   21   41 o   15.306   0.5475  240.756   16.695  221.544   23.927  258.983   23.306   14.689   0.8144   15.922   0.7319 -1.232693 1.094956 
1 1 1    0   21   42 o   10.556   0.6353  115.508   13.384  126.622   19.454  105.520   18.442   11.044   0.8807   10.067   0.9159 0.9772673 1.270671 
1 1 1    0   21   43 o   12.940   0.5784  173.678   14.957  182.652   21.591  165.395   20.741   13.264   0.8139   12.617   0.8219 0.6467218 1.156732 
1 1 1    0   21   44 o   18.694   0.5287  362.207   19.766  366.788   28.156  357.755   27.755   18.810   0.7484   18.578   0.7470 0.2318039 1.057419 
1 1 1    0   21   45 o   2.6437   0.7969 -12.2738   9.4273 -40.7408   13.815   12.536   12.897   1.7204   0.8670   3.5671   1.3373 -1.846627 1.593779 
1 1 1    0   21   46 o   9.1188   0.6929   90.363   12.474  108.906   18.034   73.354   17.272   10.077   0.8948   8.1608   1.0582 1.915977 1.385848 
1 1 1    0   22    0 o   25.776   0.5804  669.215   27.705  676.341   33.471  653.712   49.371   26.000   0.6437   25.552   0.9661 0.4471645 1.160877 
1 1 1    0   22    1 o   22.982   0.3933  524.467   16.867  517.299   20.386  540.020   30.030   22.738   0.4483   23.226   0.6465 -0.4875298 0.7866825 
1 1 1    0   22    2 o   11.088   0.5829  138.377   10.073  149.790   11.444   99.098   21.229   12.235   0.4677   9.9402   1.0679 2.295224 1.165769 
1 1 1    0   22    3 o   38.177   0.6105  1382.82   40.728  1308.06   46.684  1621.05   83.331   36.148   0.6457   40.207   1.0363 -4.058975 1.221012 
1 1 1    0   22    4 o   24.331   0.6328  592.484   30.616  586.339   41.050  600.185   45.961   24.192   0.8484   24.471   0.9391 -0.2788258 1.265596 
1 1 1    0   22    5 o   27.683   0.6656  769.012   36.648  776.899   49.442  759.395   54.597   27.844   0.8879   27.521   0.9919 0.3225708 1.331223 
1 1 1    0   22    6 o   17.627   0.6104  311.278   21.347  310.701   28.433  312.024   32.319   17.611   0.8073   17.644   0.9159 -0.3289032E-01 1.220855 
1 1 1    0   22    7 o   21.075   0.6241  444.330   26.189  436.500   35.260  453.964   39.112   20.870   0.8447   21.279   0.9190 -0.4092121 1.248271 
1 1 1    0   22    8 o   26.372   0.6695  699.086   35.154  715.317   47.832  680.021   51.841   26.709   0.8954   26.034   0.9956 0.6755657 1.339061 
1 1 1    0   22    9 f   36.394   0.7729  1336.85   55.968  1419.31   76.969  1244.34   81.530   37.601   1.0235   35.188   1.1585 2.413052 1.545851 
1 1 1    0   22   10 o   23.054   0.6631  536.843   30.364  576.558   41.634  491.718   44.379   23.976   0.8682   22.131   1.0026 1.845007 1.326298 
1 1 1    0   22   11 o   16.581   0.6441  275.232   21.336  261.138   29.392  290.931   31.020   16.133   0.9109   17.028   0.9109 -0.8954411 1.288195 
1 1 1    0   22   12 o   22.255   0.6681  500.146   29.556  537.726   40.702  458.223   42.990   23.151   0.8791   21.360   1.0063 1.790731 1.336189 
1 1 1    0   22   13 o   12.102   1.0110  147.148   24.470   0.0000   0.0000  147.148   24.470  ?   ?    12.102   1.0110      ?      ? 
1 1 1    0   22   14 o   21.004   0.9580  443.195   40.245   0.0000   0.0000  443.195   40.245  ?   ?    21.004   0.9580      ?      ? 
1 1 1    0   22   15 o   16.299   0.6536  261.028   21.060  309.250   32.944  227.702   27.388   17.543   0.9390   15.055   0.9096 2.487386 1.307285 
1 1 1    0   22   16 o   22.645   0.5719  516.604   24.488  509.223   42.007  520.404   30.139   22.508   0.9332   22.783   0.6615 -0.2749386 1.143812 
1 1 1    0   22   17 o   29.500   0.6281  899.150   34.723  801.000   58.926  951.361   42.978   28.204   1.0446   30.796   0.6978 -2.592463 1.256257 
1 1 1    0   22   18 o   25.967   0.6235  714.243   29.818  576.075   50.651  787.519   36.886   23.911   1.0591   28.022   0.6582 -4.110565 1.246990 
1 1 1    0   22   19 o   19.015   0.4774  361.882   18.136  385.800   26.301  340.198   25.043   19.613   0.6705   18.417   0.6799 1.196329 0.9548955 
1 1 1    0   22   20 o   11.624   0.5322  133.508   12.180  171.347   18.420  104.103   16.237   13.067   0.7048   10.180   0.7975 2.886823 1.064316 
1 1 1    0   22   21 o   5.8228   0.8031   35.903   8.8861   30.720   14.142   39.285   11.423   5.3989   1.3206   6.2468   0.9143 -0.8478546 1.606205 
1 1 1    0   22   22 o   18.669   0.4884  355.282   17.914  284.914   25.724  421.540   24.962   16.839   0.7638   20.500   0.6088 -3.661308 0.9767975 
1 1 1    0   22   23 o   9.5153   0.5917   90.350   11.153   95.835   17.190   86.362   14.657   9.7600   0.8806   9.2705   0.7905 0.4894829 1.183404 
1 1 1    0   22   24 o   25.403   0.6992  648.329   35.524   0.0000   0.0000  648.329   35.524  ?   ?    25.403   0.6992      ?      ? 
1 1 1    0   22   25 o   14.738   0.6919  218.272   20.396   0.0000   0.0000  218.272   20.396  ?   ?    14.738   0.6919      ?      ? 
1 1 1    0   22   26 f   50.168   0.9507  2541.18   95.390   0.0000   0.0000  2541.18   95.390  ?   ?    50.168   0.9507      ?      ? 
1 1 1    0   22   27 f   9.5126   0.8623   91.233   16.405   0.0000   0.0000   91.233   16.405  ?   ?    9.5126   0.8623      ?      ? 
1 1 1    0   22   28 o   7.2447   1.7843   56.461   25.683   0.0000   0.0000   56.461   25.683  ?   ?    7.2447   1.7843      ?      ? 
1 1 1    0   22   29 o   23.311   1.0951  551.103   51.058   0.0000   0.0000  551.103   51.058  ?   ?    23.311   1.0951      ?      ? 
1 1 1    0   22   30 o   19.917   1.1023  402.965   43.908   0.0000   0.0000  402.965   43.908  ?   ?    19.917   1.1023      ?      ? 
1 1 1    0   22   31 o   14.373   1.0079  209.418   28.972   0.0000   0.0000  209.418   28.972  ?   ?    14.373   1.0079      ?      ? 
1 1 1    0   22   32 f   11.322   1.0974  130.552   24.850   0.0000   0.0000  130.552   24.850  ?   ?    11.322   1.0974      ?      ? 
1 1 1    0   22   33 o   18.550   0.9775  349.452   36.264   0.0000   0.0000  349.452   36.264  ?   ?    18.550   0.9775      ?      ? 
1 1 1    0   22   34 o   15.018   0.6936  226.801   19.328  236.609   34.814  222.430   23.238   15.204   1.1449   14.833   0.7833 0.3716021 1.387219 
1 1 1    0   22   35 o   14.227   0.7674  204.889   21.835   0.0000   0.0000  204.889   21.835  ?   ?    14.227   0.7674      ?      ? 
1 1 1    0   22   36 o   6.9807   1.0246   52.280   13.084   51.601   23.605   52.582   15.720   6.8139   1.7292   7.1475   1.0997 -0.3335400 2.049291 
1 1 1    0   22   37 o   11.936   0.7484  153.373   16.322  128.828   28.361  165.530   19.959   11.110   1.2763   12.762   0.7820 -1.651475 1.496863 
1 1 1    0   22   38 o   12.479   0.7063  161.999   16.458  156.408   28.673  164.746   20.099   12.246   1.1707   12.711   0.7906 -0.4653921 1.412664 
1 1 1    0   22   39 f   12.289   0.5983  154.238   14.681  166.160   21.440  143.712   20.144   12.736   0.8417   11.842   0.8506 0.8945026 1.196621 
1 1 1    0   22   40 o   16.116   0.5445  265.359   17.507  292.469   25.272  240.346   24.274   16.917   0.7469   15.315   0.7925 1.602038 1.089035 
1 1 1    0   22   41 o   11.491   0.6074  136.823   13.932  132.552   20.133  140.747   19.298   11.304   0.8905   11.678   0.8263 -0.3734150 1.214775 
1 1 1    0   22   42 o   11.520   0.6042  138.601   13.874  132.291   20.145  144.293   19.135   11.247   0.8956   11.793   0.8113 -0.5455265 1.208430 
1 1 1    0   22   43 o   6.3669   0.9028   48.727   11.352   23.275   16.594   71.116   15.563   4.5307   1.5363   8.2032   0.9486 -3.672493 1.805546 
1 1 1    0   22   44 o   4.4985   1.0331   23.772   10.625   23.154   15.821   24.279   14.340   4.4537   1.5001   4.5432   1.4209 -0.8944702E-01 2.066249 
1 1 1    0   22   45 o   2.3791   0.7871 -14.0304   9.5504  -0.4266   14.271 -25.0635   12.852   2.8608   1.2653   1.8973   0.9365 0.9635351 1.574125 
1 1 1    0   23    1 o   22.710   0.5101  512.438   18.111  509.894   20.078  523.543   41.956   22.573   0.4447   22.847   0.9182 -0.2738094 1.020239 
1 1 1    0   23    2 o   27.562   0.5360  746.574   23.342  737.546   25.917  785.354   53.715   27.147   0.4773   27.977   0.9600 -0.8308144 1.072095 
1 1 1    0   23    3 o   19.185   0.4686  336.787   14.542  316.817   16.113  424.501   33.769   17.793   0.4528   20.578   0.8205 -2.785154 0.9371696 
1 1 1    0   23    4 f   16.632   0.5419  276.250   16.598  274.734   19.886  279.729   30.136   16.564   0.6003   16.699   0.9023 -0.1355019 1.083743 
1 1 1    0   23    5 o   16.415   0.6015  269.598   19.559  265.866   25.845  274.600   29.921   16.285   0.7935   16.545   0.9042 -0.2593231 1.203031 
1 1 1    0   23    6 o   10.016   0.6747  102.369   13.233  111.133   17.519   90.729   20.191   10.528   0.8321   9.5040   1.0622 1.023561 1.349313 
1 1 1    0   23    7 o   9.0392   0.7011   82.576   12.525   86.028   16.692   78.129   18.947   9.2599   0.9013   8.8185   1.0743 0.4414225 1.402281 
1 1 1    0   23    8 o   24.834   0.8797  618.733   43.691  618.733   43.691   0.0000   0.0000   24.834   0.8797  ?   ?       ?      ? 
1 1 1    0   23    9 o   11.509   0.6724  133.662   15.352  139.148   20.702  126.959   22.885   11.776   0.8790   11.242   1.0178 0.5340309 1.344825 
1 1 1    0   23   10 o   47.165   0.8905  2242.30   83.891  2269.66  116.098  2212.41  121.356   47.476   1.2227   46.854   1.2950 0.6223068 1.781043 
1 1 1    0   23   11 o   14.832   0.6520  221.096   19.270  223.153   26.228  218.684   28.405   14.909   0.8796   14.754   0.9626 0.1556854 1.303972 
1 1 1    0   23   12 o   31.903   1.0573  1023.96   67.464   0.0000   0.0000  1023.96   67.464  ?   ?    31.903   1.0573      ?      ? 
1 1 1    0   23   13 o   12.706   0.6241  161.800   15.858   0.0000   0.0000  161.800   15.858  ?   ?    12.706   0.6241      ?      ? 
1 1 1    0   23   14 o   16.246   0.5119  264.365   16.635   0.0000   0.0000  264.365   16.635  ?   ?    16.246   0.5119      ?      ? 
1 1 1    0   23   15 o   24.995   0.5772  630.605   27.160  618.065   46.935  636.919   33.303   24.789   0.9467   25.201   0.6607 -0.4128094 1.154472 
1 1 1    0   23   16 o   12.408   0.5818  149.296   13.240  168.080   24.800  141.808   15.658   12.925   0.9594   11.891   0.6584 1.033596 1.163596 
1 1 1    0   23   17 o   4.3384   0.9437   18.165   7.8931   19.284   17.004   17.857   8.9114   4.5433   1.5551   4.1335   1.0697 0.4098301 1.887450 
1 1 1    0   23   18 o   3.9457   0.8833   14.562   7.5837   19.569   12.744   11.817   9.4365   4.3859   1.3340   3.5055   1.1581 0.8803651 1.766543 
1 1 1    0   23   19 o   10.849   0.5308  119.280   11.373  110.519   17.129  126.187   15.209   10.485   0.8168   11.213   0.6782 -0.7277508 1.061666 
1 1 1    0   23   20 o   19.083   0.4741  366.268   18.055  351.748   26.093  379.607   25.010   18.717   0.6971   19.450   0.6429 -0.7329731 0.9482882 
1 1 1    0   23   21 o   19.444   0.4793  378.746   18.623  398.824   26.977  360.465   25.741   19.935   0.6766   18.952   0.6791 0.9831715 0.9586467 
1 1 1    0   23   22 f   14.022   0.5016  198.157   13.974  190.960   20.784  204.094   18.878   13.785   0.7539   14.259   0.6620 -0.4742384 1.003262 
1 1 1    0   23   23 f   30.693   0.5213  949.042   31.914  868.463   45.162  1029.42   45.105   29.382   0.7685   32.005   0.7047 -2.622185 1.042688 
1 1 1    0   23   24 o   37.870   0.5713  1443.82   43.268  1433.85   61.113  1453.85   61.267   37.738   0.8097   38.002   0.8061 -0.2634926 1.142555 
1 1 1    0   23   25 o   18.319   0.4928  338.020   18.012  325.972   26.102  348.974   24.887   18.003   0.7249   18.636   0.6677 -0.6324005 0.9855896 
1 1 1    0   23   26 o   27.481   0.5123  759.691   28.152  752.321   40.023  766.908   39.605   27.347   0.7318   27.614   0.7171 -0.2670879 1.024566 
1 1 1    0   23   27 o   20.295   0.4951  414.529   20.079  404.646   28.799  423.876   28.008   20.056   0.7180   20.533   0.6820 -0.4769688 0.9902641 
1 1 1    0   23   28 o   14.593   0.6790  220.232   18.407  229.491   22.510  201.543   31.979   15.098   0.7454   14.088   1.1350 1.010850 1.357920 
1 1 1    0   23   29 o   20.973   0.6156  428.548   24.360  399.616   29.440  491.359   43.377   19.919   0.7390   22.026   0.9847 -2.107458 1.231145 
1 1 1    0   23   30 o   14.544   0.6913  207.588   18.854  195.893   22.698  233.612   33.858   13.933   0.8146   15.155   1.1171 -1.222155 1.382516 
1 1 1    0   23   31 o   9.9485   1.1246  100.909   22.377   0.0000   0.0000  100.909   22.377  ?   ?    9.9485   1.1246      ?      ? 
1 1 1    0   23   32 o   11.681   1.0664  138.992   24.912   0.0000   0.0000  138.992   24.912  ?   ?    11.681   1.0664      ?      ? 
1 1 1    0   23   33 o   5.7248   1.6466   35.262   19.863   0.0000   0.0000   35.262   19.863  ?   ?    5.7248   1.6466      ?      ? 
1 1 1    0   23   34 o   10.672   0.8975  115.826   19.156   0.0000   0.0000  115.826   19.156  ?   ?    10.672   0.8975      ?      ? 
1 1 1    0   23   35 o   16.248   0.7383  267.501   23.994   0.0000   0.0000  267.501   23.994  ?   ?    16.248   0.7383      ?      ? 
1 1 1    0   23   36 o   22.298   0.7241  504.188   32.292   0.0000   0.0000  504.188   32.292  ?   ?    22.298   0.7241      ?      ? 
1 1 1    0   23   37 o   7.2584   1.0766   54.594   15.629   0.0000   0.0000   54.594   15.629  ?   ?    7.2584   1.0766      ?      ? 
1 1 1    0   23   38 o   9.4292   0.9107   91.427   17.174   0.0000   0.0000   91.427   17.174  ?   ?    9.4292   0.9107      ?      ? 
1 1 1    0   23   39 o   3.1830   1.3014   5.0747   13.148   0.0000   0.0000   5.0747   13.148  ?   ?    3.1830   1.3014      ?      ? 
1 1 1    0   23   40 o   4.3046   1.4116   19.966   14.030   0.0000   0.0000   19.966   14.030  ?   ?    4.3046   1.4116      ?      ? 
1 1 1    0   23   41 o   4.9672   1.1234   26.721   11.966   35.340   21.221   22.702   14.489   5.4417   1.7320   4.4927   1.4313 0.9489231 2.246886 
1 1 1    0   23   42 o   4.5270   1.0201   23.196   10.381   25.730   15.425   21.098   14.035   4.7204   1.4733   4.3337   1.4114 0.3866973 2.040235 
1 1 1    0   23   43 o   4.1029   1.0191   18.680   10.308   17.986   15.863   19.188   13.561   4.0834   1.4917   4.1224   1.3888 -0.3901529E-01 2.038132 
1 1 1    0   23   44 o   5.3175   0.9363   32.534   10.687   52.675   15.935   16.067   14.408   6.7750   1.2209   3.8599   1.4199 2.915102 1.872617 
1 1 1    0   24    0 o   43.438   0.8338  1889.66   72.435  1889.66   72.435   0.0000   0.0000   43.438   0.8338  ?   ?       ?      ? 
1 1 1    0   24    1 o   39.032   0.5579  1525.51   43.550  1525.51   43.550   0.0000   0.0000   39.032   0.5579  ?   ?       ?      ? 
1 1 1    0   24    2 o   16.806   0.4294  282.669   14.432  282.669   14.432   0.0000   0.0000   16.806   0.4294  ?   ?       ?      ? 
1 1 1    0   24    3 o   28.505   0.5523  813.651   31.485  813.651   31.485   0.0000   0.0000   28.505   0.5523  ?   ?       ?      ? 
1 1 1    0   24    4 o   17.314   0.6003  300.276   20.786  300.276   20.786   0.0000   0.0000   17.314   0.6003  ?   ?       ?      ? 
1 1 1    0   24    5 o   37.601   0.6673  1399.75   46.828  1365.52   56.482  1475.02   83.751   36.903   0.7653   38.299   1.0934 -1.396793 1.334588 
1 1 1    0   24    6 o   21.598   0.5732  466.709   22.634  464.882   26.978  471.051   41.593   21.541   0.6262   21.655   0.9603 -0.1146946 1.146459 
1 1 1    0   24    7 o   22.167   0.5892  504.828   23.855  523.283   28.722  463.794   42.828   22.852   0.6284   21.482   0.9968 1.370758 1.178403 
1 1 1    0   24    8 o   38.057   0.6843  1449.99   48.563  1440.17   58.776  1471.11   86.210   37.889   0.7756   38.225   1.1276 -0.3367157 1.368649 
1 1 1    0   24    9 o   13.975   0.5936  203.014   15.142  214.424   18.330  178.502   26.867   14.627   0.6266   13.322   1.0083 1.304646 1.187160 
1 1 1    0   24   10 o   42.191   0.7351  1800.36   57.725  1816.43   70.037  1766.33  101.934   42.535   0.8233   41.846   1.2180 0.6888504 1.470104 
1 1 1    0   24   11 o   22.371   0.5898  509.030   24.417  520.066   29.578  485.419   43.263   22.776   0.6493   21.967   0.9847 0.8084488 1.179537 
1 1 1    0   24   12 o   17.505   0.9901  308.377   34.665  308.377   34.665   0.0000   0.0000   17.505   0.9901  ?   ?       ?      ? 
1 1 1    0   24   13 o   37.722   1.1436  1435.44   86.279  1435.44   86.279   0.0000   0.0000   37.722   1.1436  ?   ?       ?      ? 
1 1 1    0   24   14 o   18.014   0.6559  321.604   23.455  370.957   35.833  284.604   31.026   19.205   0.9329   16.823   0.9221 2.382061 1.311736 
1 1 1    0   24   15 o   4.2716   0.9000   17.261   6.7072   19.260   16.697   16.876   7.3241   4.5264   1.5410   4.0169   0.9300 0.5094919 1.799901 
1 1 1    0   24   16 o   43.919   0.7317  1934.10   61.029  1974.52  104.628  1913.26   75.135   44.213   1.1832   43.624   0.8612 0.5887566 1.463422 
1 1 1    0   24   17 o   7.1122   0.8166   55.752   9.3503   45.293   18.849   59.166   10.769   6.5475   1.4748   7.6769   0.7014 -1.129379 1.633116 
1 1 1    0   24   18 o   29.294   0.5063  862.412   29.645  833.887   42.170  890.282   41.684   28.812   0.7318   29.776   0.6999 -0.9640369 1.012658 
1 1 1    0   24   19 o   16.523   0.4735  275.036   15.577  259.581   22.719  288.747   21.398   16.080   0.7064   16.966   0.6306 -0.8860149 0.9469298 
1 1 1    0   24   20 o   11.009   0.5262  120.506   11.522  134.340   17.436  109.781   15.352   11.563   0.7539   10.454   0.7343 1.108985 1.052402 
1 1 1    0   24   21 o   2.9010   0.8319   3.7513   7.4328  -2.5896   13.167   6.7170   9.0047   2.8219   1.2327   2.9801   1.1174 -0.1582325 1.663762 
1 1 1    0   24   22 o   22.436   0.4831  507.941   21.583  464.221   30.995  549.098   30.073   21.489   0.7212   23.383   0.6430 -1.894737 0.9662322 
1 1 1    0   24   23 o   13.863   0.5064  192.722   13.980  198.628   20.893  187.933   18.812   14.052   0.7434   13.674   0.6878 0.3777456 1.012833 
1 1 1    0   24   24 o   12.303   0.5356  154.537   12.948  137.783   19.574  167.572   17.265   11.693   0.8370   12.913   0.6685 -1.220148 1.071203 
1 1 1    0   24   25 o   15.122   0.5057  230.215   15.244  227.295   22.409  232.730   20.797   15.029   0.7455   15.215   0.6834 -0.1862173 1.011369 
1 1 1    0   24   26 o   18.207   0.4960  332.653   18.040  351.582   26.230  315.662   24.851   18.697   0.7015   17.716   0.7014 0.9808216 0.9919319 
1 1 1    0   24   27 o   24.674   0.5047  612.666   24.901  612.893   35.625  612.448   34.820   24.676   0.7219   24.671   0.7057 0.5418777E-02 1.009485 
1 1 1    0   24   28 o   19.931   0.4984  400.356   19.838  388.523   28.557  411.390   27.578   19.642   0.7269   20.220   0.6819 -0.5782204 0.9967335 
1 1 1    0   24   29 o   11.469   0.7030  126.974   15.690  106.433   19.617  163.443   26.140   10.250   0.9570   12.689   1.0300 -2.438892 1.405954 
1 1 1    0   24   30 o   3.9346   1.0649   11.173   11.945   16.662   15.187   2.2701   19.342   4.2150   1.4682   3.6542   1.5428 0.5607753 2.129732 
1 1 1    0   24   31 o   7.1254   1.2957   53.686   17.785   53.686   17.785   0.0000   0.0000   7.1254   1.2957  ?   ?       ?      ? 
1 1 1    0   24   32 o   18.564   0.7257  351.180   26.743  352.175   40.367  350.402   35.702   18.566   1.0871   18.562   0.9617 0.3831863E-02 1.451472 
1 1 1    0   24   33 o   32.621   0.7804  1092.32   50.810  1089.79   74.192  1094.55   69.729   32.558   1.1394   32.684   1.0667 -0.1262245 1.560787 
1 1 1    0   24   34 o   19.906   0.6568  404.216   24.242  405.749   43.282  403.515   29.263   19.856   1.0899   19.957   0.7332 -0.1005020 1.313549 
1 1 1    0   24   35 o   17.162   0.6486  305.572   21.004  287.534   35.641  315.169   25.998   16.701   1.0670   17.624   0.7376 -0.9223919 1.297143 
1 1 1    0   24   36 o   31.572   0.6568  1003.78   39.565  1090.69   68.025  959.347   48.638   32.471   1.0475   30.672   0.7929 1.799084 1.313699 
1 1 1    0   24   37 o   13.914   0.6681  200.041   17.409  197.852   30.362  201.113   21.249   13.783   1.1014   14.045   0.7565 -0.2616816 1.336210 
1 1 1    0   24   38 o   4.8603   1.1383   19.447   11.861   42.235   23.622   11.764   13.715   6.0419   1.8114   3.6787   1.3791 2.363256 2.276665 
1 1 1    0   24   39 o   15.430   0.7443  244.085   22.967   0.0000   0.0000  244.085   22.967  ?   ?    15.430   0.7443      ?      ? 
1 1 1    0   24   40 o   8.4046   0.9415   74.169   15.827   0.0000   0.0000   74.169   15.827  ?   ?    8.4046   0.9415      ?      ? 
1 1 1    0   24   41 o   7.5827   1.0228   61.174   15.511   0.0000   0.0000   61.174   15.511  ?   ?    7.5827   1.0228      ?      ? 
1 1 1    0   24   42 o   8.7288   0.9169   80.845   16.007   0.0000   0.0000   80.845   16.007  ?   ?    8.7288   0.9169      ?      ? 
1 1 1    0   24   43 o   8.1909   0.9768   72.356   16.001   0.0000   0.0000   72.356   16.001  ?   ?    8.1909   0.9768      ?      ? 
1 1 1    0   25    1 o   24.349   0.4586  593.557   22.334  593.557   22.334   0.0000   0.0000   24.349   0.4586  ?   ?       ?      ? 
1 1 1    0   25    2 o   13.025   0.4346  169.828   11.322  169.828   11.322   0.0000   0.0000   13.025   0.4346  ?   ?       ?      ? 
1 1 1    0   25    3 o   10.466   0.5252  109.717   10.994  109.717   10.994   0.0000   0.0000   10.466   0.5252  ?   ?       ?      ? 
1 1 1    0   25    4 o   34.578   0.7302  1199.31   50.494  1199.31   50.494   0.0000   0.0000   34.578   0.7302  ?   ?       ?      ? 
1 1 1    0   25    5 f   67.393   1.1422  4576.79  153.952  4576.79  153.952   0.0000   0.0000   67.393   1.1422  ?   ?       ?      ? 
1 1 1    0   25    6 o   29.991   0.6861  901.995   41.150  901.995   41.150   0.0000   0.0000   29.991   0.6861  ?   ?       ?      ? 
1 1 1    0   25    7 f   38.582   0.7724  1494.09   59.603  1494.09   59.603   0.0000   0.0000   38.582   0.7724  ?   ?       ?      ? 
1 1 1    0   25    8 o   27.381   0.6691  751.882   36.642  751.882   36.642   0.0000   0.0000   27.381   0.6691  ?   ?       ?      ? 
1 1 1    0   25    9 o   13.812   0.6451  191.305   17.820  191.305   17.820   0.0000   0.0000   13.812   0.6451  ?   ?       ?      ? 
1 1 1    0   25   10 o   20.792   0.6365  433.496   26.469  433.496   26.469   0.0000   0.0000   20.792   0.6365  ?   ?       ?      ? 
1 1 1    0   25   11 o   26.555   0.6768  707.315   35.947  707.315   35.947   0.0000   0.0000   26.555   0.6768  ?   ?       ?      ? 
1 1 1    0   25   12 o   20.287   0.9807  414.184   39.792  414.184   39.792   0.0000   0.0000   20.287   0.9807  ?   ?       ?      ? 
1 1 1    0   25   13 o   12.594   1.0590  159.857   26.673  159.857   26.673   0.0000   0.0000   12.594   1.0590  ?   ?       ?      ? 
1 1 1    0   25   14 o   36.409   1.1307  1338.61   82.333  1338.61   82.333   0.0000   0.0000   36.409   1.1307  ?   ?       ?      ? 
1 1 1    0   25   15 o   18.578   0.6264  348.012   23.229  334.020   33.480  360.997   32.254   18.212   0.9192   18.943   0.8514 -0.7305717 1.252862 
1 1 1    0   25   16 o   8.8489   0.6351   78.444   9.7050   79.593   19.544   78.069   11.181   8.8768   1.1009   8.8209   0.6338 0.5591965E-01 1.270266 
1 1 1    0   25   17 f   23.102   0.5681  537.823   24.632  532.029   42.919  540.668   30.079   22.988   0.9335   23.215   0.6478 -0.2262096 1.136266 
1 1 1    0   25   18 o   34.540   0.5373  1200.61   37.047  1122.41   52.556  1277.85   52.230   33.415   0.7864   35.666   0.7322 -2.251278 1.074521 
1 1 1    0   25   19 o   14.203   0.4778  203.409   13.438  196.795   20.312  208.557   17.921   13.992   0.7258   14.414   0.6217 -0.4220486 0.9556768 
1 1 1    0   25   20 o   20.073   0.4760  407.183   18.995  370.766   27.520  440.313   26.249   19.205   0.7165   20.942   0.6267 -1.736631 0.9519110 
1 1 1    0   25   21 o   11.779   0.5239  139.851   12.210  137.358   18.585  141.744   16.196   11.681   0.7955   11.876   0.6818 -0.1955528 1.047760 
1 1 1    0   25   22 o   15.234   0.4993  236.092   15.028  208.504   22.163  259.573   20.447   14.393   0.7699   16.076   0.6360 -1.682701 0.9986115 
1 1 1    0   25   23 f   22.822   0.4877  523.631   22.243  523.430   32.072  523.817   30.874   22.816   0.7028   22.829   0.6762 -0.1309395E-01 0.9753205 
1 1 1    0   25   24 o   16.897   0.4899  286.263   16.529  301.762   24.250  272.815   22.589   17.322   0.7000   16.473   0.6857 0.8498840 0.9798359 
1 1 1    0   25   25 o   33.535   0.5421  1132.61   36.359  1123.94   51.593  1141.16   51.249   33.406   0.7722   33.664   0.7612 -0.2583275 1.084288 
1 1 1    0   25   26 o   17.209   0.4977  297.599   17.105  306.331   25.030  289.947   23.429   17.444   0.7174   16.975   0.6901 0.4686604 0.9954697 
1 1 1    0   25   27 o   13.021   0.5388  171.840   13.912  162.368   20.735  179.594   18.761   12.686   0.8173   13.357   0.7023 -0.6715145 1.077572 
1 1 1    0   25   28 o   13.475   0.5391  182.031   14.478  196.848   21.619  169.981   19.496   13.968   0.7739   12.983   0.7508 0.9847631 1.078274 
1 1 1    0   25   29 o   15.572   0.6396  238.977   19.039  224.209   23.370  268.121   32.830   14.901   0.7842   16.243   1.0106 -1.342273 1.279128 
1 1 1    0   25   30 o   12.222   0.7428  156.526   17.060  166.289   21.222  138.692   28.683   12.820   0.8277   11.625   1.2337 1.194632 1.485626 
1 1 1    0   25   31 o   7.5221   0.9761   60.568   13.778   63.332   17.426   55.959   22.504   7.8673   1.1075   7.1769   1.6077 0.6903996 1.952268 
1 1 1    0   25   32 o   15.359   0.7628  242.918   22.990  237.326   35.919  246.798   29.921   15.169   1.1840   15.549   0.9621 -0.3803844 1.525606 
1 1 1    0   25   33 o   9.4037   0.9366   92.318   17.201   92.155   27.370   92.425   22.114   9.3534   1.4631   9.4540   1.1696 -0.1005621 1.873122 
1 1 1    0   25   34 o   8.5210   1.0560   78.562   16.709   76.880   28.038   79.489   20.808   8.2961   1.7451   8.7459   1.1896 -0.4497938 2.112006 
1 1 1    0   25   35 o   13.201   0.6835  175.918   16.694  188.798   30.385  170.350   19.979   13.472   1.1277   12.930   0.7726 0.5416307 1.366962 
1 1 1    0   25   36 o   9.4203   0.7815   88.366   14.041  106.418   24.594   79.636   17.103   10.059   1.2224   8.7812   0.9738 1.278255 1.562903 
1 1 1    0   25   37 o   8.2808   0.7228   70.913   11.904   82.144   17.552   61.347   16.199   8.8952   0.9866   7.6665   1.0565 1.228661 1.445519 
1 1 1    0   25   38 o   17.269   0.5228  305.692   18.030  306.126   26.227  305.302   24.828   17.270   0.7593   17.269   0.7188 0.1430511E-03 1.045621 
1 1 1    0   25   39 o   14.968   0.5363  231.393   16.027  229.853   23.299  232.777   22.081   14.906   0.7815   15.030   0.7346 -0.1237173 1.072552 
1 1 1    0   25   40 o   4.8610   0.9698   25.975   10.431   40.143   15.480   14.191   14.118   5.9232   1.3383   3.7989   1.4041 2.124249 1.939697 
1 1 1    0   25   41 o   4.3642   1.0171   21.809   10.212   22.862   15.694   21.035   13.450   4.4458   1.4941   4.2825   1.3806 0.1632142 2.034253 
1 1 1    0   25   42 o   13.217   0.5695  183.548   15.039  192.683   21.864  175.344   20.719   13.527   0.8082   12.908   0.8026 0.6183977 1.138988 
1 1 1    0   26    0 o   35.352   0.7533  1252.13   53.258  1252.13   53.258   0.0000   0.0000   35.352   0.7533  ?   ?       ?      ? 
1 1 1    0   26    1 o   36.469   0.5364  1332.51   39.124  1332.51   39.124   0.0000   0.0000   36.469   0.5364  ?   ?       ?      ? 
1 1 1    0   26    2 o   24.282   0.4646  590.468   22.563  590.468   22.563   0.0000   0.0000   24.282   0.4646  ?   ?       ?      ? 
1 1 1    0   26    3 o   15.241   0.5041  232.681   15.364  232.681   15.364   0.0000   0.0000   15.241   0.5041  ?   ?       ?      ? 
1 1 1    0   26    4 o   27.655   0.6684  767.120   36.971  767.120   36.971   0.0000   0.0000   27.655   0.6684  ?   ?       ?      ? 
1 1 1    0   26    5 o   24.605   0.6380  607.081   31.398  607.081   31.398   0.0000   0.0000   24.605   0.6380  ?   ?       ?      ? 
1 1 1    0   26    6 o   37.595   0.7603  1418.82   57.170  1418.82   57.170   0.0000   0.0000   37.595   0.7603  ?   ?       ?      ? 
1 1 1    0   26    7 o   14.272   0.6214  204.212   17.739  204.212   17.739   0.0000   0.0000   14.272   0.6214  ?   ?       ?      ? 
1 1 1    0   26    8 o   17.004   0.6218  289.867   21.146  289.867   21.146   0.0000   0.0000   17.004   0.6218  ?   ?       ?      ? 
1 1 1    0   26    9 o   26.911   0.6670  726.419   35.902  726.419   35.902   0.0000   0.0000   26.911   0.6670  ?   ?       ?      ? 
1 1 1    0   26   10 o   5.6310   1.0469   32.971   11.357   32.971   11.357   0.0000   0.0000   5.6310   1.0469  ?   ?       ?      ? 
1 1 1    0   26   11 o   21.411   0.9780  461.851   41.880  461.851   41.880   0.0000   0.0000   21.411   0.9780  ?   ?       ?      ? 
1 1 1    0   26   12 o   40.833   1.1973  1687.26   97.776  1687.26   97.776   0.0000   0.0000   40.833   1.1973  ?   ?       ?      ? 
1 1 1    0   26   13 o   18.043   0.9962  328.256   35.948  328.256   35.948   0.0000   0.0000   18.043   0.9962  ?   ?       ?      ? 
1 1 1    0   26   14 o   23.404   0.9066  551.285   42.437  551.285   42.437   0.0000   0.0000   23.404   0.9066  ?   ?       ?      ? 
1 1 1    0   26   15 o   10.820   0.9955  117.993   21.542  117.993   21.542   0.0000   0.0000   10.820   0.9955  ?   ?       ?      ? 
1 1 1    0   26   16 o   12.339   0.6452  152.220   15.834  164.558   23.966  142.663   21.093   12.777   0.9379   11.901   0.8862 0.8752403 1.290312 
1 1 1    0   26   17 o   27.728   0.4901  772.371   27.158  777.453   39.286  767.719   37.586   27.813   0.7062   27.643   0.6798 0.1695900 0.9802835 
1 1 1    0   26   18 o   12.233   0.4848  147.971   11.720  165.647   18.374  135.847   15.217   12.837   0.7157   11.630   0.6542 1.206894 0.9696318 
1 1 1    0   26   19 o   21.210   0.4731  450.782   20.040  480.998   29.208  423.904   27.547   21.880   0.6675   20.540   0.6706 1.340008 0.9461387 
1 1 1    0   26   20 o   3.4123   0.7981   11.556   6.8517  -2.0249   13.147   16.620   8.0283   2.8461   1.2377   3.9785   1.0078 -1.132379 1.596143 
1 1 1    0   26   21 f   42.659   0.6030  1834.53   51.446  1857.27   72.869  1811.93   72.644   42.924   0.8488   42.393   0.8568 0.5304146 1.206053 
1 1 1    0   26   22 o   13.731   0.5077  193.431   13.658  163.320   20.394  217.919   18.391   12.733   0.8008   14.729   0.6243 -1.996274 1.015435 
1 1 1    0   26   23 o   11.653   0.5408  138.379   12.395  126.029   18.819  147.839   16.471   11.180   0.8417   12.126   0.6792 -0.9463310 1.081534 
1 1 1    0   26   24 o   18.452   0.4963  348.633   17.988  286.284   26.235  403.950   24.711   16.855   0.7783   20.050   0.6162 -3.195057 0.9926952 
1 1 1    0   26   25 o   9.9387   0.5851  100.357   11.394   96.088   17.795  103.322   14.833   9.7487   0.9127   10.129   0.7322 -0.3800917 1.170113 
1 1 1    0   26   26 o   17.754   0.4954  318.588   17.499  303.242   25.702  331.848   23.893   17.347   0.7408   18.161   0.6578 -0.8145657 0.9907300 
1 1 1    0   26   27 o   12.561   0.5404  158.756   13.479  162.924   20.431  155.543   17.936   12.700   0.8043   12.421   0.7220 0.2789898 1.080852 
1 1 1    0   26   28 o   17.214   0.5032  298.943   17.274  296.794   25.379  300.797   23.579   17.151   0.7399   17.278   0.6823 -0.1267548 1.006482 
1 1 1    0   26   29 o   11.793   0.5641  140.090   13.248  146.450   19.829  134.962   17.804   12.029   0.8242   11.556   0.7703 0.4726477 1.128150 
1 1 1    0   26   30 o   16.747   0.6308  278.078   20.150  263.284   24.710  307.435   34.809   16.132   0.7659   17.361   1.0025 -1.228951 1.261580 
1 1 1    0   26   31 o   23.324   0.6685  571.090   28.647  598.658   34.808  513.231   50.428   24.323   0.7156   22.325   1.1294 1.997797 1.337014 
1 1 1    0   26   32 o   8.2232   1.6451   74.385   26.110   74.385   26.110   0.0000   0.0000   8.2232   1.6451  ?   ?       ?      ? 
1 1 1    0   26   33 o   5.5062   1.2293   30.726   14.490   42.431   25.258   24.983   17.691   6.1494   1.8797   4.8631   1.5846 1.286279 2.458531 
1 1 1    0   26   34 o   17.162   0.7100  303.382   24.323  314.343   35.777  293.962   33.166   17.438   1.0258   16.886   0.9820 0.5517464 1.420098 
1 1 1    0   26   35 o   10.698   0.7848  126.155   14.839  103.506   26.955  136.004   17.776   9.8542   1.3677   11.542   0.7700 -1.687922 1.569547 
1 1 1    0   26   36 o   15.004   0.6490  230.207   18.188  239.722   32.287  225.784   22.013   15.143   1.0660   14.864   0.7405 0.2789354 1.297970 
1 1 1    0   26   37 o   9.9162   0.8571  100.992   15.890   93.937   19.063  117.050   28.760   9.4703   1.0065   10.362   1.3877 -0.8919392 1.714295 
1 1 1    0   26   38 o   2.8230   0.8793  -2.1770   9.6808   2.2652   14.327  -5.9090   13.132   3.0780   1.3147   2.5681   1.1680 0.5098960 1.758553 
1 1 1    0   26   39 o   10.184   0.6317  108.699   12.861  112.354   18.516  105.292   17.877   10.349   0.8946   10.020   0.8921 0.3291645 1.263391 
1 1 1    0   26   40 o   2.6511   0.8400  -4.3927   9.4753 -12.0874   13.973   2.1578   12.892   2.3974   1.1290   2.9049   1.2441 -0.5075550 1.679968 
1 1 1    0   26   41 o   6.7855   0.8689   53.381   11.288   42.615   16.590   62.663   15.403   5.9654   1.4124   7.6056   1.0126 -1.640220 1.737846 
1 1 1    0   27    1 o   19.205   0.4386  369.339   16.848  369.339   16.848   0.0000   0.0000   19.205   0.4386  ?   ?       ?      ? 
1 1 1    0   27    2 o   35.516   0.5409  1264.01   38.419  1264.01   38.419   0.0000   0.0000   35.516   0.5409  ?   ?       ?      ? 
1 1 1    0   27    3 f   28.354   0.6768  806.614   38.383  806.614   38.383   0.0000   0.0000   28.354   0.6768  ?   ?       ?      ? 
1 1 1    0   27    4 o   45.329   0.8606  2065.94   78.022  2065.94   78.022   0.0000   0.0000   45.329   0.8606  ?   ?       ?      ? 
1 1 1    0   27    5 o   19.683   0.6180  388.552   24.328  388.552   24.328   0.0000   0.0000   19.683   0.6180  ?   ?       ?      ? 
1 1 1    0   27    6 o   17.860   0.6075  319.904   21.699  319.904   21.699   0.0000   0.0000   17.860   0.6075  ?   ?       ?      ? 
1 1 1    0   27    7 o   14.979   0.6202  225.083   18.580  225.083   18.580   0.0000   0.0000   14.979   0.6202  ?   ?       ?      ? 
1 1 1    0   27    8 o   18.611   0.6208  347.501   23.108  347.501   23.108   0.0000   0.0000   18.611   0.6208  ?   ?       ?      ? 
1 1 1    0   27    9 o   8.6467   0.7438   75.113   12.864   75.113   12.864   0.0000   0.0000   8.6467   0.7438  ?   ?       ?      ? 
1 1 1    0   27   10 o   10.427   0.7040  109.147   14.680  109.147   14.680   0.0000   0.0000   10.427   0.7040  ?   ?       ?      ? 
1 1 1    0   27   11 o   18.011   0.9756  326.775   35.142  326.775   35.142   0.0000   0.0000   18.011   0.9756  ?   ?       ?      ? 
1 1 1    0   27   12 o   18.497   0.9842  344.794   36.407  344.794   36.407   0.0000   0.0000   18.497   0.9842  ?   ?       ?      ? 
1 1 1    0   27   13 o   20.852   0.9921  438.686   41.372  438.686   41.372   0.0000   0.0000   20.852   0.9921  ?   ?       ?      ? 
1 1 1    0   27   14 o   9.0706   1.0381   83.161   18.832   83.161   18.832   0.0000   0.0000   9.0706   1.0381  ?   ?       ?      ? 
1 1 1    0   27   15 o   18.409   0.9000  341.666   33.137  341.666   33.137   0.0000   0.0000   18.409   0.9000  ?   ?       ?      ? 
1 1 1    0   27   16 o   23.889   0.9241  575.762   44.150  575.762   44.150   0.0000   0.0000   23.889   0.9241  ?   ?       ?      ? 
1 1 1    0   27   17 o   7.2281   0.6869   52.588   9.9054   57.969   14.458   47.829   13.598   7.5766   0.9542   6.8797   0.9883 0.6969218 1.373713 
1 1 1    0   27   18 o   7.0476   0.6275   51.190   8.0079   47.470   14.614   52.786   9.5730   6.8471   1.0672   7.2480   0.6604 -0.4009414 1.254989 
1 1 1    0   27   19 o   18.741   0.4633  351.743   17.308  366.961   25.734  339.173   23.388   19.108   0.6734   18.375   0.6364 0.7327309 0.9265403 
1 1 1    0   27   20 o   15.226   0.4773  231.916   14.447  242.995   21.865  223.331   19.246   15.544   0.7033   14.909   0.6455 0.6355705 0.9546036 
1 1 1    0   27   21 o   48.559   0.6533  2381.87   63.435  2347.15   89.844  2416.40   89.579   48.202   0.9320   48.916   0.9156 -0.7145081 1.306501 
1 1 1    0   27   22 o   41.280   0.5923  1721.04   48.833  1623.73   69.274  1817.16   68.850   40.108   0.8636   42.453   0.8109 -2.345173 1.184633 
1 1 1    0   27   23 o   17.329   0.4871  302.625   16.814  296.932   24.787  307.477   22.883   17.172   0.7217   17.485   0.6544 -0.3129482 0.9741868 
1 1 1    0   27   24 o   9.7931   0.5886   95.531   11.405  105.447   17.756   88.565   14.881   10.216   0.8690   9.3704   0.7941 0.8454571 1.177166 
1 1 1    0   27   25 o   12.617   0.5383  160.682   13.477  159.891   20.349  161.299   17.988   12.582   0.8086   12.652   0.7109 -0.6947517E-01 1.076677 
1 1 1    0   27   26 o   21.737   0.4943  476.999   21.436  462.328   31.141  490.211   29.551   21.412   0.7272   22.062   0.6697 -0.6501808 0.9886042 
1 1 1    0   27   27 o   14.593   0.5203  214.886   15.068  215.439   22.774  214.455   20.095   14.602   0.7799   14.585   0.6889 0.1679802E-01 1.040563 
1 1 1    0   27   28 o   24.113   0.5034  587.158   24.255  581.167   34.964  592.716   33.676   23.989   0.7288   24.237   0.6947 -0.2480030 1.006841 
1 1 1    0   27   29 o   10.210   0.6127  108.492   12.177   91.095   18.493  121.811   16.181   9.4471   0.9788   10.973   0.7373 -1.525447 1.225419 
1 1 1    0   27   30 o   5.9500   1.0696   38.209   12.545   36.063   16.111   41.515   19.996   5.7587   1.4101   6.1413   1.6087 -0.3825812 2.139251 
1 1 1    0   27   31 o   4.7330   1.1812   21.227   14.908   4.4149   23.844   32.017   19.102   4.0437   1.7103   5.4224   1.6297 -1.378768 2.362439 
1 1 1    0   27   32 o   4.2406   1.0851   12.585   14.156 -17.1887   23.101   30.488   17.913   3.2081   1.4913   5.2730   1.5766 -2.064846 2.170209 
1 1 1    0   27   33 o   3.8543   1.0912   3.7396   12.824   22.693   21.826  -6.2525   15.847   4.8166   1.7512   2.8920   1.3023 1.924547 2.182350 
1 1 1    0   27   34 o   5.7751   1.1671   35.899   14.095   49.083   22.435   27.300   18.118   6.5514   1.6982   4.9989   1.6014 1.552527 2.334133 
1 1 1    0   27   35 o   18.204   0.7082  343.059   25.631  399.018   37.668  294.811   34.977   19.608   0.9606   16.801   1.0409 2.807096 1.416404 
1 1 1    0   27   36 o   5.0590   1.0800   27.571   11.078   33.769   20.426   24.988   13.185   5.3952   1.6973   4.7227   1.3361 0.6725144 2.160036 
1 1 1    0   27   37 o   15.992   0.6744  256.441   19.995  236.908   23.775  303.642   36.958   15.127   0.7858   16.856   1.0963 -1.728867 1.348837 
1 1 1    0   27   38 o   7.6475   0.7609   62.373   11.603   69.243   17.060   56.460   15.828   8.0448   1.0603   7.2502   1.0916 0.7945986 1.521787 
1 1 1    0   27   39 o   6.9807   0.8568   54.452   11.436   72.390   16.815   39.014   15.599   8.1983   1.0255   5.7631   1.3729 2.435158 1.713652 
1 1 1    0   27   40 o   5.9016   0.8749   43.020   10.789   16.159   15.774   66.627   14.788   3.9200   1.4772   7.8831   0.9380 -3.963083 1.749797 
1 1 1    0   28    0 o   49.924   0.9259  2501.25   92.448  2501.25   92.448   0.0000   0.0000   49.924   0.9259  ?   ?       ?      ? 
1 1 1    0   28    1 o   2.2988   0.8484   4.1586   5.1508   4.1586   5.1508   0.0000   0.0000   2.2988   0.8484  ?   ?       ?      ? 
1 1 1    0   28    2 o   7.4642   0.4775   55.818   7.1281   55.818   7.1281   0.0000   0.0000   7.4642   0.4775  ?   ?       ?      ? 
1 1 1    0   28    3 o   6.4745   0.8043   42.139   10.415   42.139   10.415   0.0000   0.0000   6.4745   0.8043  ?   ?       ?      ? 
1 1 1    0   28    4 o   3.9659   1.1347   16.264   9.4547   16.264   9.4547   0.0000   0.0000   3.9659   1.1347  ?   ?       ?      ? 
1 1 1    0   28    5 o   7.0431   0.8034   49.855   11.316   49.855   11.316   0.0000   0.0000   7.0431   0.8034  ?   ?       ?      ? 
1 1 1    0   28    6 o   8.8892   0.6911   79.311   12.286   79.311   12.286   0.0000   0.0000   8.8892   0.6911  ?   ?       ?      ? 
1 1 1    0   28    7 o   20.779   0.6274  433.108   26.074  433.108   26.074   0.0000   0.0000   20.779   0.6274  ?   ?       ?      ? 
1 1 1    0   28    8 o   21.800   0.6333  476.853   27.612  476.853   27.612   0.0000   0.0000   21.800   0.6333  ?   ?       ?      ? 
1 1 1    0   28    9 o   8.9561   0.7317   80.604   13.106   80.604   13.106   0.0000   0.0000   8.9561   0.7317  ?   ?       ?      ? 
1 1 1    0   28   10 o   13.570   0.6493  184.898   17.620  184.898   17.620   0.0000   0.0000   13.570   0.6493  ?   ?       ?      ? 
1 1 1    0   28   11 o   24.140   1.0014  588.624   48.346  588.624   48.346   0.0000   0.0000   24.140   1.0014  ?   ?       ?      ? 
1 1 1    0   28   12 o   12.144   1.0974  149.286   26.652  149.286   26.652   0.0000   0.0000   12.144   1.0974  ?   ?       ?      ? 
1 1 1    0   28   13 o   26.121   1.0224  689.732   53.410  689.732   53.410   0.0000   0.0000   26.121   1.0224  ?   ?       ?      ? 
1 1 1    0   28   14 o   21.099   0.8887  448.939   37.499  448.939   37.499   0.0000   0.0000   21.099   0.8887  ?   ?       ?      ? 
1 1 1    0   28   15 o   10.043   1.0539  102.088   21.169  102.088   21.169   0.0000   0.0000   10.043   1.0539  ?   ?       ?      ? 
1 1 1    0   28   16 o   6.8268   1.4124   49.307   18.648   49.307   18.648   0.0000   0.0000   6.8268   1.4124  ?   ?       ?      ? 
1 1 1    0   28   17 f   13.215   0.7256  175.668   19.177  175.668   19.177   0.0000   0.0000   13.215   0.7256  ?   ?       ?      ? 
1 1 1    0   28   18 f   12.455   0.5660  156.050   13.971  154.588   18.513  157.984   21.292   12.393   0.7469   12.517   0.8505 -0.1234818 1.131922 
1 1 1    0   28   19 o   25.878   0.4808  672.519   24.851  689.519   36.235  657.422   34.147   26.184   0.6919   25.573   0.6676 0.6117020 0.9615110 
1 1 1    0   28   20 o   22.233   0.4733  498.741   20.946  478.211   30.786  516.433   28.580   21.799   0.7061   22.668   0.6304 -0.8689289 0.9465880 
1 1 1    0   28   21 o   18.195   0.4737  330.803   17.175  360.039   25.662  307.081   23.116   18.917   0.6783   17.473   0.6615 1.443981 0.9474243 
1 1 1    0   28   22 o   11.601   0.5206  133.452   11.889  147.297   18.888  124.367   15.300   12.086   0.7814   11.116   0.6882 0.9701872 1.041214 
1 1 1    0   28   23 o   14.495   0.4921  213.194   14.079  200.828   21.362  222.689   18.719   14.111   0.7570   14.878   0.6291 -0.7678785 0.9842392 
1 1 1    0   28   24 o   13.506   0.5203  186.175   13.822  169.640   20.980  198.856   18.374   12.958   0.8096   14.054   0.6537 -1.096545 1.040512 
1 1 1    0   28   25 o   3.5758   0.8881   11.286   8.5371  -1.8654   14.776   17.876   10.460   3.0187   1.3125   4.1329   1.1967 -1.114235 1.776115 
1 1 1    0   28   26 o   11.291   0.5702  131.707   12.572  112.633   19.069  146.373   16.720   10.535   0.9050   12.046   0.6940 -1.510983 1.140477 
1 1 1    0   28   27 o   12.378   0.5472  154.057   13.479  164.767   20.317  145.638   18.014   12.755   0.7965   12.000   0.7506 0.7547665 1.094390 
1 1 1    0   28   28 o   11.723   0.5542  139.491   12.822  138.756   19.775  140.023   16.842   11.683   0.8463   11.763   0.7159 -0.8065701E-01 1.108489 
1 1 1    0   28   29 o   14.879   0.5196  223.951   15.383  228.805   23.041  220.048   20.663   15.015   0.7672   14.743   0.7008 0.2722588 1.039121 
1 1 1    0   28   30 o   4.5956   0.9725   20.705   9.5893   31.526   15.720   14.291   12.102   5.3682   1.4361   3.8231   1.3118 1.545074 1.945036 
1 1 1    0   28   31 o   10.560   1.1797  116.394   24.916   0.0000   0.0000  116.394   24.916  ?   ?    10.560   1.1797      ?      ? 
1 1 1    0   28   32 o   7.8238   1.4404   67.140   21.709   0.0000   0.0000   67.140   21.709  ?   ?    7.8238   1.4404      ?      ? 
1 1 1    0   28   33 o   8.5632   1.5559   81.809   25.665   81.809   25.665   0.0000   0.0000   8.5632   1.5559  ?   ?       ?      ? 
1 1 1    0   28   34 o   9.3721   0.8705   93.563   16.069   93.118   24.886   93.881   21.044   9.3016   1.3378   9.4426   1.1143 -0.1410246 1.741057 
1 1 1    0   28   35 o   11.428   0.7891  139.696   17.767  134.536   27.218  143.528   23.452   11.177   1.2176   11.679   1.0040 -0.5016384 1.578157 
1 1 1    0   28   36 o   5.4914   0.9251   34.135   9.9377   35.262   15.207   33.295   13.129   5.5410   1.3780   5.4419   1.2346 0.9903955E-01 1.850181 
1 1 1    0   28   37 f   8.7256   0.6658   81.263   11.469   73.070   17.022   88.076   15.522   8.2733   1.0287   9.1778   0.8456 -0.9044962 1.331686 
1 1 1    0   28   38 o   3.6597   0.8443   9.5888   9.5687 -16.0521   14.629   28.761   12.650   2.3379   1.1165   4.9814   1.2668 -2.643516 1.688609 
1 1 1    0   28   39 o   4.7158   0.9204   24.221   10.101   43.893   15.096   8.2710   13.593   6.1403   1.2711   3.2914   1.3315 2.848809 1.840861 
1 1 1    0   29    1 o   8.6660   0.4717   75.261   8.1751   75.261   8.1751   0.0000   0.0000   8.6660   0.4717  ?   ?       ?      ? 
1 1 1    0   29    2 o   10.308   0.4469  106.462   9.2134  106.462   9.2134   0.0000   0.0000   10.308   0.4469  ?   ?       ?      ? 
1 1 1    0   29    3 o   23.244   0.6407  542.448   29.785  542.448   29.785   0.0000   0.0000   23.244   0.6407  ?   ?       ?      ? 
1 1 1    0   29    4 o   2.6804   1.0645   3.8472   8.5220   3.8472   8.5220   0.0000   0.0000   2.6804   1.0645  ?   ?       ?      ? 
1 1 1    0   29    5 o   7.8648   0.7646   62.220   12.027   62.220   12.027   0.0000   0.0000   7.8648   0.7646  ?   ?       ?      ? 
1 1 1    0   29    6 o   24.283   0.6499  592.162   31.564  592.162   31.564   0.0000   0.0000   24.283   0.6499  ?   ?       ?      ? 
1 1 1    0   29    7 o   15.327   0.6186  235.819   18.963  235.819   18.963   0.0000   0.0000   15.327   0.6186  ?   ?       ?      ? 
1 1 1    0   29    8 o   18.026   0.6247  326.251   22.523  326.251   22.523   0.0000   0.0000   18.026   0.6247  ?   ?       ?      ? 
1 1 1    0   29    9 o   19.426   0.6306  378.955   24.501  378.955   24.501   0.0000   0.0000   19.426   0.6306  ?   ?       ?      ? 
1 1 1    0   29   10 o   14.394   1.0055  209.445   28.948  209.445   28.948   0.0000   0.0000   14.394   1.0055  ?   ?       ?      ? 
1 1 1    0   29   11 o   9.5418   1.1917   92.454   22.742   92.454   22.742   0.0000   0.0000   9.5418   1.1917  ?   ?       ?      ? 
1 1 1    0   29   12 o   14.256   1.0297  205.617   29.360  205.617   29.360   0.0000   0.0000   14.256   1.0297  ?   ?       ?      ? 
1 1 1    0   29   13 o   7.8719   1.0865   62.781   17.106   62.781   17.106   0.0000   0.0000   7.8719   1.0865  ?   ?       ?      ? 
1 1 1    0   29   14 o   15.679   0.8926  248.051   27.989  248.051   27.989   0.0000   0.0000   15.679   0.8926  ?   ?       ?      ? 
1 1 1    0   29   15 f   19.832   0.9092  397.056   36.064  397.056   36.064   0.0000   0.0000   19.832   0.9092  ?   ?       ?      ? 
1 1 1    0   29   16 o   7.2994   1.0116   53.921   14.769   53.921   14.769   0.0000   0.0000   7.2994   1.0116  ?   ?       ?      ? 
1 1 1    0   29   17 o   33.654   0.7573  1140.51   50.970  1140.51   50.970   0.0000   0.0000   33.654   0.7573  ?   ?       ?      ? 
1 1 1    0   29   18 o   12.376   0.7629  154.326   18.882  154.326   18.882   0.0000   0.0000   12.376   0.7629  ?   ?       ?      ? 
1 1 1    0   29   19 o   28.134   0.6441  831.683   33.771  899.281   41.915  706.601   57.016   29.891   0.7011   26.378   1.0807 3.512463 1.288254 
1 1 1    0   29   20 o   4.1994   0.8652   17.188   7.0629   21.167   13.642   15.730   8.2553   4.5272   1.3810   3.8717   1.0428 0.6554682 1.730452 
1 1 1    0   29   21 o   14.617   0.4783  214.320   13.792  220.115   21.465  210.246   18.000   14.777   0.7263   14.457   0.6225 0.3198242 0.9565547 
1 1 1    0   29   22 o   24.222   0.4841  590.245   23.416  604.490   34.219  577.700   32.112   24.492   0.6986   23.951   0.6704 0.5416527 0.9681860 
1 1 1    0   29   23 o   12.395   0.5186  151.255   12.689  180.290   19.991  131.668   16.420   13.365   0.7479   11.426   0.7186 1.939441 1.037161 
1 1 1    0   29   24 o   7.8709   0.6435   62.564   9.6371   63.870   16.447   61.881   11.893   7.9158   1.0389   7.8261   0.7598 0.8969069E-01 1.287080 
1 1 1    0   29   25 o   15.491   0.5032  243.195   15.431  236.015   23.369  248.747   20.547   15.276   0.7649   15.706   0.6541 -0.4304533 1.006429 
1 1 1    0   29   26 o   8.3231   0.6848   75.078   10.655   54.582   16.825   88.801   13.768   7.2795   1.1557   9.3668   0.7349 -2.087281 1.369541 
1 1 1    0   29   27 o   10.014   0.6007  100.729   11.878  110.269   18.630   94.195   15.418   10.399   0.8958   9.6298   0.8005 0.7689943 1.201345 
1 1 1    0   29   28 o   29.590   0.5275  889.726   31.171  852.277   44.640  925.365   43.547   28.967   0.7705   30.213   0.7207 -1.245785 1.055018 
1 1 1    0   29   29 o   18.076   0.5036  332.890   18.126  316.003   26.474  347.792   24.868   17.627   0.7509   18.524   0.6713 -0.8965168 1.007202 
1 1 1    0   29   30 o   21.909   0.6575  507.941   25.848  458.764   47.365  528.799   30.846   20.991   1.1282   22.828   0.6756 -1.836843 1.315060 
1 1 1    0   29   31 o   7.2180   1.1583   57.410   16.116   68.371   25.569   50.186   20.758   7.7602   1.6949   6.6759   1.5794 1.084335 2.316685 
1 1 1    0   29   32 o   13.496   0.8150  193.114   21.782  178.244   32.283  205.541   29.511   12.959   1.2456   14.033   1.0515 -1.073990 1.630050 
1 1 1    0   29   33 o   6.1083   1.1490   44.051   14.627   32.439   21.793   53.569   19.731   5.3365   1.7598   6.8802   1.4779 -1.543763 2.298053 
1 1 1    0   29   34 o   7.8654   0.9571   69.293   14.431   66.094   22.217   71.628   18.979   7.5655   1.5211   8.1652   1.1622 -0.5996885 1.914241 
1 1 1    0   29   35 o   4.4869   1.0474   13.214   12.630   45.005   20.612  -5.8990   15.982   6.1214   1.6474   2.8523   1.2939 3.269088 2.094733 
1 1 1    0   29   36 o   7.8715   0.8072   67.686   12.550   70.244   16.747   64.410   18.955   8.0984   1.0340   7.6446   1.2397 0.4537854 1.614327 
1 1 1    0   29   37 o   9.5600   0.6316   97.702   11.904   91.404   18.024  102.574   15.854   9.2313   0.9762   9.8887   0.8016 -0.6574392 1.263166 
1 1 1    0   29   38 o   8.5819   0.6737   79.916   11.382   76.311   17.414   82.604   15.039   8.3497   1.0428   8.8140   0.8531 -0.4643316 1.347337 
1 1 1    0   30    0 o   14.861   0.6283  221.304   18.674  221.304   18.674   0.0000   0.0000   14.861   0.6283  ?   ?       ?      ? 
1 1 1    0   30    1 o   29.116   0.4964  849.955   28.905  849.955   28.905   0.0000   0.0000   29.116   0.4964  ?   ?       ?      ? 
1 1 1    0   30    2 o   8.1575   0.4840   66.712   7.8960   66.712   7.8960   0.0000   0.0000   8.1575   0.4840  ?   ?       ?      ? 
1 1 1    0   30    3 o   4.3326   1.0671   19.749   9.1853   19.749   9.1853   0.0000   0.0000   4.3326   1.0671  ?   ?       ?      ? 
1 1 1    0   30    4 o   19.619   0.6251  386.529   24.528  386.529   24.528   0.0000   0.0000   19.619   0.6251  ?   ?       ?      ? 
1 1 1    0   30    5 o   26.764   0.6684  719.781   35.777  719.781   35.777   0.0000   0.0000   26.764   0.6684  ?   ?       ?      ? 
1 1 1    0   30    6 o   3.8588   1.1969   15.072   10.198   15.072   10.198   0.0000   0.0000   3.8588   1.1969  ?   ?       ?      ? 
1 1 1    0   30    7 o   18.216   0.6280  333.277   22.880  333.277   22.880   0.0000   0.0000   18.216   0.6280  ?   ?       ?      ? 
1 1 1    0   30    8 o   36.222   0.7528  1320.30   54.537  1320.30   54.537   0.0000   0.0000   36.222   0.7528  ?   ?       ?      ? 
1 1 1    0   30    9 o   19.239   0.6340  371.789   24.396  371.789   24.396   0.0000   0.0000   19.239   0.6340  ?   ?       ?      ? 
1 1 1    0   30   10 o   28.573   1.0457  826.537   59.760  826.537   59.760   0.0000   0.0000   28.573   1.0457  ?   ?       ?      ? 
1 1 1    0   30   11 o   33.362   1.1019  1128.55   73.523  1128.55   73.523   0.0000   0.0000   33.362   1.1019  ?   ?       ?      ? 
1 1 1    0   30   12 f   23.381   1.0121  553.188   47.329  553.188   47.329   0.0000   0.0000   23.381   1.0121  ?   ?       ?      ? 
1 1 1    0   30   13 o   21.369   0.8813  460.809   37.664  460.809   37.664   0.0000   0.0000   21.369   0.8813  ?   ?       ?      ? 
1 1 1    0   30   14 o   26.091   0.9252  687.870   48.276  687.870   48.276   0.0000   0.0000   26.091   0.9252  ?   ?       ?      ? 
1 1 1    0   30   15 o   12.020   0.9910  146.331   23.824  146.331   23.824   0.0000   0.0000   12.020   0.9910  ?   ?       ?      ? 
1 1 1    0   30   16 o   35.080   0.7680  1240.21   53.883  1240.21   53.883   0.0000   0.0000   35.080   0.7680  ?   ?       ?      ? 
1 1 1    0   30   17 o   7.7376   0.9832   60.653   15.215   60.653   15.215   0.0000   0.0000   7.7376   0.9832  ?   ?       ?      ? 
1 1 1    0   30   18 o   7.9847   0.9661   64.621   15.428   64.621   15.428   0.0000   0.0000   7.9847   0.9661  ?   ?       ?      ? 
1 1 1    0   30   19 o   15.542   0.7241  243.514   22.509  243.514   22.509   0.0000   0.0000   15.542   0.7241  ?   ?       ?      ? 
1 1 1    0   30   20 o   21.426   0.5978  479.576   24.276  520.154   30.664  411.435   39.736   22.725   0.6747   20.128   0.9871 2.596342 1.195607 
1 1 1    0   30   21 o   16.562   0.4701  275.871   15.367  279.342   23.806  273.391   20.121   16.642   0.7152   16.483   0.6104 0.1590252 0.9402688 
1 1 1    0   30   22 o   15.681   0.4831  248.777   14.917  243.176   23.072  252.799   19.553   15.517   0.7434   15.846   0.6170 -0.3283310 0.9661050 
1 1 1    0   30   23 o   13.558   0.5005  182.572   13.384  203.553   21.142  168.542   17.288   14.191   0.7449   12.926   0.6687 1.264508 1.001072 
1 1 1    0   30   24 o   5.2847   0.8525   30.257   8.4599   26.369   15.173   32.011   10.191   4.9628   1.4425   5.6065   0.9088 -0.6436911 1.704976 
1 1 1    0   30   25 o   5.5135   0.8520   31.866   8.5267   34.198   15.621   30.877   10.177   5.6099   1.3974   5.4171   0.9752 0.1928091 1.704059 
1 1 1    0   30   26 o   23.936   0.4953  578.765   23.681  609.775   34.605  551.450   32.478   24.536   0.7052   23.337   0.6958 1.199005 0.9906997 
1 1 1    0   30   27 o   20.383   0.4928  422.124   20.026  409.926   29.265  432.868   27.464   20.093   0.7283   20.673   0.6642 -0.5809650 0.9856768 
1 1 1    0   30   28 o   9.0320   0.6214   82.685   11.084   89.084   17.336   78.261   14.415   9.3111   0.9310   8.7528   0.8234 0.5583553 1.242862 
1 1 1    0   30   29 o   15.653   0.5091  247.452   15.872  279.777   23.570  220.630   21.469   16.585   0.7106   14.721   0.7292 1.863619 1.018168 
1 1 1    0   30   30 o   6.6014   1.0252   51.085   11.557   40.710   24.083   54.189   13.173   5.9528   1.8381   7.2499   0.9085 -1.297131 2.050379 
1 1 1    0   30   31 o   12.932   0.6945  171.685   15.993  179.249   30.781  168.889   18.718   13.011   1.1829   12.853   0.7282 0.1580753 1.389019 
1 1 1    0   30   32 o   7.0713   1.1457   57.880   15.634   60.195   24.626   56.317   20.235   7.1169   1.7438   7.0257   1.4864 0.9124136E-01 2.291355 
1 1 1    0   30   33 o   14.108   0.7712  212.889   21.681  233.093   30.711  192.816   30.612   14.820   1.0361   13.396   1.1426 1.424364 1.542403 
1 1 1    0   30   34 o   9.3770   0.9830   99.507   17.263  133.594   25.101   68.911   23.781   11.134   1.1272   7.6197   1.6109 3.514555 1.966066 
1 1 1    0   30   35 o   4.9509   0.9519   27.382   10.974   9.1410   15.259   46.924   15.794   3.4938   1.4117   6.4081   1.2772 -2.914309 1.903706 
1 1 1    0   30   36 o   22.317   0.6070  524.328   26.194  517.346   33.037  536.147   42.982   22.271   0.7417   22.362   0.9611 -0.9025955E-01 1.213982 
1 1 1    0   30   37 o   2.4855   0.8035  -6.2798   8.4709   0.8804   14.396 -10.0722   10.477   2.9271   1.2835   2.0439   0.9671 0.8831398 1.607070 
1 1 1    0   31    1 o   13.187   0.4497  174.288   11.860  174.288   11.860   0.0000   0.0000   13.187   0.4497  ?   ?       ?      ? 
1 1 1    0   31    2 o   20.259   0.5233  411.698   21.201  411.698   21.201   0.0000   0.0000   20.259   0.5233  ?   ?       ?      ? 
1 1 1    0   31    3 o   27.358   0.6768  752.348   37.032  752.348   37.032   0.0000   0.0000   27.358   0.6768  ?   ?       ?      ? 
1 1 1    0   31    4 o   18.471   0.6250  342.701   23.088  342.701   23.088   0.0000   0.0000   18.471   0.6250  ?   ?       ?      ? 
1 1 1    0   31    5 o   9.2535   0.7159   86.132   13.249   86.132   13.249   0.0000   0.0000   9.2535   0.7159  ?   ?       ?      ? 
1 1 1    0   31    6 o   7.5372   0.8017   57.231   12.085   57.231   12.085   0.0000   0.0000   7.5372   0.8017  ?   ?       ?      ? 
1 1 1    0   31    7 o   4.0054   1.2124   16.439   10.544   16.439   10.544   0.0000   0.0000   4.0054   1.2124  ?   ?       ?      ? 
1 1 1    0   31    8 o   16.024   0.6290  257.957   20.159  257.957   20.159   0.0000   0.0000   16.024   0.6290  ?   ?       ?      ? 
1 1 1    0   31    9 o   22.415   0.6486  504.984   29.077  504.984   29.077   0.0000   0.0000   22.415   0.6486  ?   ?       ?      ? 
1 1 1    0   31   10 o   20.697   0.9948  433.592   41.180  433.592   41.180   0.0000   0.0000   20.697   0.9948  ?   ?       ?      ? 
1 1 1    0   31   11 o   15.637   1.0316  247.859   32.263  247.859   32.263   0.0000   0.0000   15.637   1.0316  ?   ?       ?      ? 
1 1 1    0   31   12 o   6.2813   1.6260   42.334   20.586   42.334   20.586   0.0000   0.0000   6.2813   1.6260  ?   ?       ?      ? 
1 1 1    0   31   13 o   8.8222   1.0529   78.978   18.578   78.978   18.578   0.0000   0.0000   8.8222   1.0529  ?   ?       ?      ? 
1 1 1    0   31   14 o   27.588   0.9840  771.140   54.294  771.140   54.294   0.0000   0.0000   27.588   0.9840  ?   ?       ?      ? 
1 1 1    0   31   15 o   19.742   0.9030  394.360   35.652  394.360   35.652   0.0000   0.0000   19.742   0.9030  ?   ?       ?      ? 
1 1 1    0   31   16 o   35.119   0.7679  1244.50   53.934  1244.50   53.934   0.0000   0.0000   35.119   0.7679  ?   ?       ?      ? 
1 1 1    0   31   17 o   22.138   0.6880  493.754   30.463  493.754   30.463   0.0000   0.0000   22.138   0.6880  ?   ?       ?      ? 
1 1 1    0   31   18 o   16.374   0.7076  270.320   23.172  270.320   23.172   0.0000   0.0000   16.374   0.7076  ?   ?       ?      ? 
1 1 1    0   31   19 o   11.459   0.8231  132.844   18.862  132.844   18.862   0.0000   0.0000   11.459   0.8231  ?   ?       ?      ? 
1 1 1    0   31   20 o   14.535   1.0143  215.269   29.488  215.269   29.488   0.0000   0.0000   14.535   1.0143  ?   ?       ?      ? 
1 1 1    0   31   21 f   10.345   0.6416  110.084   13.039  132.840   18.386   87.058   18.495   11.452   0.8028   9.2383   1.0010 2.213718 1.283119 
1 1 1    0   31   22 o   6.2057   0.7032   35.081   8.0661   51.439   15.455   28.956   9.4562   7.0774   1.0918   5.3340   0.8864 1.743443 1.406355 
1 1 1    0   31   23 o   28.927   0.5052  845.079   29.188  891.168   42.623  804.383   40.053   29.666   0.7184   28.189   0.7104 1.477644 1.010342 
1 1 1    0   31   24 o   4.5632   0.8750   23.744   8.1492   14.876   14.720   27.663   9.7856   4.0135   1.4411   5.1129   0.9927 -1.099412 1.749917 
1 1 1    0   31   25 o   5.8504   0.8220   33.858   8.9327   47.920   15.536   26.914   10.918   6.6944   1.2047   5.0064   1.1186 1.688008 1.643921 
1 1 1    0   31   26 o   24.413   0.4943  604.561   24.094  615.058   35.228  595.335   33.026   24.603   0.7159   24.223   0.6817 0.3797131 0.9885774 
1 1 1    0   31   27 o   8.6435   0.6245   79.902   10.137   65.701   16.621   88.312   12.792   7.9624   1.0437   9.3246   0.6859 -1.362247 1.248961 
1 1 1    0   31   28 o   11.967   0.5399  142.176   12.740  175.578   20.065  119.611   16.491   13.112   0.7652   10.823   0.7619 2.288637 1.079775 
1 1 1    0   31   29 o   10.497   0.5716  113.108   11.824  112.942   18.328  113.226   15.476   10.467   0.8756   10.527   0.7351 -0.5989456E-01 1.143224 
1 1 1    0   31   30 o   14.750   0.6542  221.141   17.270  237.495   33.206  215.078   20.219   14.995   1.1072   14.505   0.6970 0.4903641 1.308324 
1 1 1    0   31   31 o   7.5681   0.9672   65.676   11.939   60.514   24.450   67.292   13.681   7.0913   1.7376   8.0449   0.8503 -0.9536481 1.934444 
1 1 1    0   31   32 f   10.810   0.7170  126.256   13.920  117.882   25.565  129.784   16.596   10.407   1.2282   11.214   0.7400 -0.8067493 1.433940 
1 1 1    0   31   33 o   12.788   0.8053  176.751   20.519  157.098   28.313  198.492   29.779   12.006   1.1791   13.571   1.0972 -1.564594 1.610626 
1 1 1    0   31   34 o   5.2936   1.1626   34.973   13.990   26.037   20.686   42.505   18.991   4.7040   1.7057   5.8831   1.5804 -1.179113 2.325301 
1 1 1    0   31   35 o   4.6555   1.0188   26.090   10.795   32.812   14.838   18.534   15.732   5.2288   1.3936   4.0823   1.4864 1.146527 2.037535 
1 1 1    0   31   36 o   4.5837   0.9514   24.307   10.555   8.0929   14.955   40.404   14.900   3.3416   1.3795   5.8258   1.3106 -2.484181 1.902792 
1 1 1    0   32    0 o   4.4810   1.0238   21.012   8.9742   21.012   8.9742   0.0000   0.0000   4.4810   1.0238  ?   ?       ?      ? 
1 1 1    0   32    1 o   14.970   0.4481  224.647   13.415  224.647   13.415   0.0000   0.0000   14.970   0.4481  ?   ?       ?      ? 
1 1 1    0   32    2 o   22.168   0.6504  494.025   28.836  494.025   28.836   0.0000   0.0000   22.168   0.6504  ?   ?       ?      ? 
1 1 1    0   32    3 o   7.2968   0.7807   53.654   11.393   53.654   11.393   0.0000   0.0000   7.2968   0.7807  ?   ?       ?      ? 
1 1 1    0   32    4 o   20.379   0.6318  417.428   25.750  417.428   25.750   0.0000   0.0000   20.379   0.6318  ?   ?       ?      ? 
1 1 1    0   32    5 o   18.357   0.6345  338.749   23.294  338.749   23.294   0.0000   0.0000   18.357   0.6345  ?   ?       ?      ? 
1 1 1    0   32    6 o   25.259   0.6648  641.735   33.585  641.735   33.585   0.0000   0.0000   25.259   0.6648  ?   ?       ?      ? 
1 1 1    0   32    7 o   9.5527   0.7394   91.915   14.126   91.915   14.126   0.0000   0.0000   9.5527   0.7394  ?   ?       ?      ? 
1 1 1    0   32    8 o   31.828   0.7223  1020.01   45.980  1020.01   45.980   0.0000   0.0000   31.828   0.7223  ?   ?       ?      ? 
1 1 1    0   32    9 o   9.0101   0.7431   81.783   13.392   81.783   13.392   0.0000   0.0000   9.0101   0.7431  ?   ?       ?      ? 
1 1 1    0   32   10 o   35.502   1.1365  1282.81   80.693  1282.81   80.693   0.0000   0.0000   35.502   1.1365  ?   ?       ?      ? 
1 1 1    0   32   11 o   6.5599   1.5723   46.267   20.360   46.267   20.360   0.0000   0.0000   6.5599   1.5723  ?   ?       ?      ? 
1 1 1    0   32   12 o   9.3737   0.7762   88.668   14.551   88.668   14.551   0.0000   0.0000   9.3737   0.7762  ?   ?       ?      ? 
1 1 1    0   32   13 o   15.451   0.8765  241.580   27.086  241.580   27.086   0.0000   0.0000   15.451   0.8765  ?   ?       ?      ? 
1 1 1    0   32   14 o   7.3553   1.6609   58.524   23.855   58.524   23.855   0.0000   0.0000   7.3553   1.6609  ?   ?       ?      ? 
1 1 1    0   32   15 o   15.515   0.7565  242.976   23.472  242.976   23.472   0.0000   0.0000   15.515   0.7565  ?   ?       ?      ? 
1 1 1    0   32   16 o   19.375   0.6910  378.494   26.776  378.494   26.776   0.0000   0.0000   19.375   0.6910  ?   ?       ?      ? 
1 1 1    0   32   17 o   10.674   0.8073  115.285   17.235  115.285   17.235   0.0000   0.0000   10.674   0.8073  ?   ?       ?      ? 
1 1 1    0   32   18 o   10.611   0.8280  114.086   17.571  114.086   17.571   0.0000   0.0000   10.611   0.8280  ?   ?       ?      ? 
1 1 1    0   32   19 o   15.083   0.7338  230.122   22.136  230.122   22.136   0.0000   0.0000   15.083   0.7338  ?   ?       ?      ? 
1 1 1    0   32   20 o   9.2282   0.9185   86.842   16.951   86.842   16.951   0.0000   0.0000   9.2282   0.9185  ?   ?       ?      ? 
1 1 1    0   32   21 o   7.4620   1.0878   57.319   16.235   57.319   16.235   0.0000   0.0000   7.4620   1.0878  ?   ?       ?      ? 
1 1 1    0   32   22 o   5.2814   1.4190   30.381   15.309   30.381   15.309   0.0000   0.0000   5.2814   1.4190  ?   ?       ?      ? 
1 1 1    0   32   23 o   11.243   0.5105  125.032   11.065  140.536   18.712  116.695   13.721   11.747   0.7965   10.739   0.6389 1.007927 1.021030 
1 1 1    0   32   24 o   4.6547   0.8696   23.782   7.7210   21.274   14.639   24.748   9.0877   4.4874   1.4397   4.8220   0.9758 -0.3345795 1.739210 
1 1 1    0   32   25 o   21.841   0.4805  482.169   20.918  510.163   31.150  459.178   28.230   22.408   0.6951   21.273   0.6635 1.134235 0.9609150 
1 1 1    0   32   26 o   6.2549   0.8073   42.489   9.1861   39.141   15.952   44.149   11.236   5.9515   1.3687   6.5583   0.8566 -0.6068130 1.614688 
1 1 1    0   32   27 o   5.6218   0.8564   33.818   8.9960   37.087   15.305   32.092   11.120   5.7805   1.3485   5.4630   1.0559 0.3174725 1.712749 
1 1 1    0   32   28 o   16.006   0.4921  261.689   15.621  261.462   23.644  261.865   20.808   15.978   0.7399   16.034   0.6489 -0.5613995E-01 0.9841486 
1 1 1    0   32   29 o   26.477   0.6424  724.497   31.186  749.002   57.058  714.057   37.241   26.575   1.0735   26.379   0.7059 0.1963482 1.284814 
1 1 1    0   32   30 o   3.1892   0.9066   7.1362   8.7069 -15.4840   20.673   12.014   9.5999   2.9577   1.3866   3.4206   1.1684 -0.4629056 1.813262 
1 1 1    0   32   31 o   9.4898   0.7889   95.641   12.713   99.360   26.051   94.478   14.565   9.4292   1.3814   9.5505   0.7625 -0.1212978 1.577862 
1 1 1    0   32   32 f   5.7863   0.9913   36.350   10.308   46.875   20.233   32.661   11.979   6.1855   1.6173   5.3871   1.1470 0.7984004 1.982681 
1 1 1    0   32   33 o   8.0615   1.0816   79.454   16.775  108.785   23.799   50.497   23.647   9.8898   1.2032   6.2333   1.7977 3.656517 2.163217 
1 1 1    0   32   34 o   7.7658   1.0852   74.539   16.415   87.585   22.798   60.494   23.655   8.7238   1.3067   6.8078   1.7329 1.915979 2.170310 
1 1 1    0   33    1 o   19.197   0.4589  369.615   17.618  369.615   17.618   0.0000   0.0000   19.197   0.4589  ?   ?       ?      ? 
1 1 1    0   33    2 o   12.547   0.6525  158.357   16.374  158.357   16.374   0.0000   0.0000   12.547   0.6525  ?   ?       ?      ? 
1 1 1    0   33    3 o   18.403   0.6372  340.613   23.453  340.613   23.453   0.0000   0.0000   18.403   0.6372  ?   ?       ?      ? 
1 1 1    0   33    4 o   16.486   0.6336  273.373   20.890  273.373   20.890   0.0000   0.0000   16.486   0.6336  ?   ?       ?      ? 
1 1 1    0   33    5 o   11.174   0.6723  125.687   15.025  125.687   15.025   0.0000   0.0000   11.174   0.6723  ?   ?       ?      ? 
1 1 1    0   33    6 o   8.4278   0.7835   71.686   13.206   71.686   13.206   0.0000   0.0000   8.4278   0.7835  ?   ?       ?      ? 
1 1 1    0   33    7 o   13.323   0.6655  178.705   17.732  178.705   17.732   0.0000   0.0000   13.323   0.6655  ?   ?       ?      ? 
1 1 1    0   33    8 o   15.914   0.6531  254.946   20.786  254.946   20.786   0.0000   0.0000   15.914   0.6531  ?   ?       ?      ? 
1 1 1    0   33    9 o   9.4679   0.7681   90.473   14.545   90.473   14.545   0.0000   0.0000   9.4679   0.7681  ?   ?       ?      ? 
1 1 1    0   33   10 o   2.9186   1.3284  -9.8157   17.025  -9.8157   17.025   0.0000   0.0000   2.9186   1.3284  ?   ?       ?      ? 
1 1 1    0   33   11 o   16.661   1.0262  282.410   34.195  282.410   34.195   0.0000   0.0000   16.661   1.0262  ?   ?       ?      ? 
1 1 1    0   33   12 o   5.3742   1.3827   30.935   14.947   30.935   14.947   0.0000   0.0000   5.3742   1.3827  ?   ?       ?      ? 
1 1 1    0   33   13 o   11.020   0.9468  123.369   20.868  123.369   20.868   0.0000   0.0000   11.020   0.9468  ?   ?       ?      ? 
1 1 1    0   33   14 o   16.673   1.0156  283.292   33.866  283.292   33.866   0.0000   0.0000   16.673   1.0156  ?   ?       ?      ? 
1 1 1    0   33   15 o   15.853   0.7386  254.003   23.419  254.003   23.419   0.0000   0.0000   15.853   0.7386  ?   ?       ?      ? 
1 1 1    0   33   16 o   14.409   0.7833  210.361   22.573  210.361   22.573   0.0000   0.0000   14.409   0.7833  ?   ?       ?      ? 
1 1 1    0   33   17 o   5.4344   1.3793   31.983   15.017   31.983   15.017   0.0000   0.0000   5.4344   1.3793  ?   ?       ?      ? 
1 1 1    0   33   18 f   16.940   0.6989  290.398   23.678  290.398   23.678   0.0000   0.0000   16.940   0.6989  ?   ?       ?      ? 
1 1 1    0   33   19 o   11.330   0.8100  130.524   18.354  130.524   18.354   0.0000   0.0000   11.330   0.8100  ?   ?       ?      ? 
1 1 1    0   33   20 o   14.824   0.7325  222.979   21.718  222.979   21.718   0.0000   0.0000   14.824   0.7325  ?   ?       ?      ? 
1 1 1    0   33   21 o   5.7246   1.3362   35.800   15.020   35.800   15.020   0.0000   0.0000   5.7246   1.3362  ?   ?       ?      ? 
1 1 1    0   33   22 o   15.137   0.7299  233.022   22.097  233.022   22.097   0.0000   0.0000   15.137   0.7299  ?   ?       ?      ? 
1 1 1    0   33   23 o   19.994   0.7058  406.471   28.224  406.471   28.224   0.0000   0.0000   19.994   0.7058  ?   ?       ?      ? 
1 1 1    0   33   24 o   3.6670   0.8840   9.9337   6.5574   21.923   14.809   7.0097   7.3134   4.5230   1.4476   2.8111   1.0150 1.711922 1.768015 
1 1 1    0   33   25 o   7.4845   0.6423   51.670   9.0363   78.422   16.630   40.463   10.764   8.6991   0.9558   6.2700   0.8584 2.429192 1.284699 
1 1 1    0   33   26 o   10.567   0.5337  112.988   10.975  120.752   17.936  108.341   13.877   10.827   0.8283   10.307   0.6732 0.5201569 1.067372 
1 1 1    0   33   27 o   4.5453   0.8896   23.237   8.0910   21.327   14.232   24.149   9.8349   4.3981   1.4204   4.6925   1.0715 -0.2943983 1.779217 
1 1 1    0   33   28 o   10.666   0.5498  114.915   11.540  133.359   18.430  103.020   14.801   11.336   0.8129   9.9948   0.7404 1.341593 1.099564 
1 1 1    0   33   29 o   18.531   0.6310  351.881   21.001  378.641   40.132  341.789   24.645   18.825   1.0660   18.238   0.6757 0.5863132 1.262048 
1 1 1    0   33   30 o   7.6735   0.9045   63.408   11.116   71.021   24.008   61.330   12.541   7.6865   1.6131   7.6605   0.8185 0.2599621E-01 1.808934 
1 1 1    0   33   31 o   11.539   0.6695  128.291   13.712  174.535   27.982  113.677   15.730   12.638   1.1071   10.440   0.7533 2.197918 1.339071 
1 1 1    0   33   32 o   4.3902   1.0162   22.578   9.6024   21.023   19.315   23.089   11.067   4.3206   1.6330   4.4597   1.2100 -0.1390748 2.032434 
1 1 1    0   33   33 o   8.8422   0.8499   92.064   12.366   81.475   23.856   95.954   14.460   8.1375   1.5217   9.5469   0.7573 -1.409422 1.699770 
1 1 1    0   34    0 o   45.259   0.8837  2061.33   79.989  2061.33   79.989   0.0000   0.0000   45.259   0.8837  ?   ?       ?      ? 
1 1 1    0   34    1 o   18.125   0.4614  329.645   16.726  329.645   16.726   0.0000   0.0000   18.125   0.4614  ?   ?       ?      ? 
1 1 1    0   34    2 o   7.4340   0.7875   55.823   11.709   55.823   11.709   0.0000   0.0000   7.4340   0.7875  ?   ?       ?      ? 
1 1 1    0   34    3 o   22.818   0.6603  524.379   30.134  524.379   30.134   0.0000   0.0000   22.818   0.6603  ?   ?       ?      ? 
1 1 1    0   34    4 o   4.1176   1.1629   17.805   9.9976   17.805   9.9976   0.0000   0.0000   4.1176   1.1629  ?   ?       ?      ? 
1 1 1    0   34    5 o   26.751   0.6834  721.229   36.562  721.229   36.562   0.0000   0.0000   26.751   0.6834  ?   ?       ?      ? 
1 1 1    0   34    6 o   36.017   0.7729  1310.53   55.673  1310.53   55.673   0.0000   0.0000   36.017   0.7729  ?   ?       ?      ? 
1 1 1    0   34    7 o   5.5226   1.0981   32.179   11.701   32.179   11.701   0.0000   0.0000   5.5226   1.0981  ?   ?       ?      ? 
1 1 1    0   34    8 o   2.9584   1.1869   4.4957   10.702   4.4957   10.702   0.0000   0.0000   2.9584   1.1869  ?   ?       ?      ? 
1 1 1    0   34    9 o   14.816   1.0257  223.744   30.395  223.744   30.395   0.0000   0.0000   14.816   1.0257  ?   ?       ?      ? 
1 1 1    0   34   10 o   17.267   1.0189  303.995   35.188  303.995   35.188   0.0000   0.0000   17.267   1.0189  ?   ?       ?      ? 
1 1 1    0   34   11 o   23.901   1.0244  583.089   48.966  583.089   48.966   0.0000   0.0000   23.901   1.0244  ?   ?       ?      ? 
1 1 1    0   34   12 o   6.4090   1.2629   43.813   15.612   43.813   15.612   0.0000   0.0000   6.4090   1.2629  ?   ?       ?      ? 
1 1 1    0   34   13 o   9.1079   1.0239   84.921   18.651   84.921   18.651   0.0000   0.0000   9.1079   1.0239  ?   ?       ?      ? 
1 1 1    0   34   14 o   10.629   1.2444  117.128   26.453  117.128   26.453   0.0000   0.0000   10.629   1.2444  ?   ?       ?      ? 
1 1 1    0   34   15 o   8.1191   1.0663   67.776   17.314   67.776   17.314   0.0000   0.0000   8.1191   1.0663  ?   ?       ?      ? 
1 1 1    0   34   16 o   9.2431   0.9568   87.450   17.688   87.450   17.688   0.0000   0.0000   9.2431   0.9568  ?   ?       ?      ? 
1 1 1    0   34   17 o   5.7340   1.4505   36.046   16.647   36.046   16.647   0.0000   0.0000   5.7340   1.4505  ?   ?       ?      ? 
1 1 1    0   34   18 o   8.9433   1.0161   82.434   18.174   82.434   18.174   0.0000   0.0000   8.9433   1.0161  ?   ?       ?      ? 
1 1 1    0   34   19 o   7.8313   0.9960   63.246   15.600   63.246   15.600   0.0000   0.0000   7.8313   0.9960  ?   ?       ?      ? 
1 1 1    0   34   20 o   6.9822   1.0656   50.562   14.881   50.562   14.881   0.0000   0.0000   6.9822   1.0656  ?   ?       ?      ? 
1 1 1    0   34   21 o   18.912   0.7029  363.833   26.586  363.833   26.586   0.0000   0.0000   18.912   0.7029  ?   ?       ?      ? 
1 1 1    0   34   22 o   10.281   0.8610  108.638   17.705  108.638   17.705   0.0000   0.0000   10.281   0.8610  ?   ?       ?      ? 
1 1 1    0   34   23 o   18.508   0.7133  349.624   26.402  349.624   26.402   0.0000   0.0000   18.508   0.7133  ?   ?       ?      ? 
1 1 1    0   34   24 f   14.963   0.7450  229.470   22.294  229.470   22.294   0.0000   0.0000   14.963   0.7450  ?   ?       ?      ? 
1 1 1    0   34   25 o   11.136   0.5947  128.843   13.062  156.685   18.846  103.103   18.121   12.331   0.7642   9.9409   0.9114 2.390140 1.189389 
1 1 1    0   34   26 o   11.817   0.5063  137.171   11.668  176.084   19.290  114.717   14.653   13.068   0.7381   10.567   0.6934 2.501454 1.012661 
1 1 1    0   34   27 o   8.6292   0.5810   74.276   9.6620   89.624   16.514   66.288   11.914   9.2484   0.8928   8.0099   0.7437 1.238508 1.161984 
1 1 1    0   34   28 o   16.004   0.6129  258.854   17.381  291.259   34.280  247.641   20.166   16.487   1.0396   15.522   0.6496 0.9658365 1.225858 
1 1 1    0   34   29 o   4.9897   0.9988   29.954   9.2768   25.562   21.225   30.991   10.314   4.6817   1.7231   5.2976   1.0103 -0.6159048 1.997501 
1 1 1    0   34   30 o   4.9081   1.0403   28.243   9.6470   28.579   22.182   28.164   10.713   4.8293   1.7640   4.9868   1.1034 -0.1575241 2.080632 
1 1 1    0   34   31 o   7.4910   0.8515   59.736   10.882   73.748   21.976   55.184   12.525   7.7970   1.4630   7.1850   0.8716 0.6119642 1.702983 
1 1 1    0   35    1 o   11.070   0.5546  123.269   12.279  123.269   12.279   0.0000   0.0000   11.070   0.5546  ?   ?       ?      ? 
1 1 1    0   35    2 o   29.054   0.7136  852.532   41.463  852.532   41.463   0.0000   0.0000   29.054   0.7136  ?   ?       ?      ? 
1 1 1    0   35    3 o   18.979   0.6494  363.197   24.650  363.197   24.650   0.0000   0.0000   18.979   0.6494  ?   ?       ?      ? 
1 1 1    0   35    4 o   3.5497   1.1824   12.349   9.8304   12.349   9.8304   0.0000   0.0000   3.5497   1.1824  ?   ?       ?      ? 
1 1 1    0   35    5 o   5.2177   1.0765   28.848   10.861   28.848   10.861   0.0000   0.0000   5.2177   1.0765  ?   ?       ?      ? 
1 1 1    0   35    6 o   20.701   0.6510  432.426   26.953  432.426   26.953   0.0000   0.0000   20.701   0.6510  ?   ?       ?      ? 
1 1 1    0   35    7 o   12.164   0.6868  149.517   16.708  149.517   16.708   0.0000   0.0000   12.164   0.6868  ?   ?       ?      ? 
1 1 1    0   35    8 o   16.441   0.6623  273.036   21.777  273.036   21.777   0.0000   0.0000   16.441   0.6623  ?   ?       ?      ? 
1 1 1    0   35    9 o   20.787   1.0047  442.417   41.768  442.417   41.768   0.0000   0.0000   20.787   1.0047  ?   ?       ?      ? 
1 1 1    0   35   10 o   23.191   1.0218  551.504   47.396  551.504   47.396   0.0000   0.0000   23.191   1.0218  ?   ?       ?      ? 
1 1 1    0   35   11 o   30.074   1.0867  931.158   65.363  931.158   65.363   0.0000   0.0000   30.074   1.0867  ?   ?       ?      ? 
1 1 1    0   35   12 o   3.6140   1.3531   10.756   13.196   10.756   13.196   0.0000   0.0000   3.6140   1.3531  ?   ?       ?      ? 
1 1 1    0   35   13 o   10.497   1.2028  114.451   25.252  114.451   25.252   0.0000   0.0000   10.497   1.2028  ?   ?       ?      ? 
1 1 1    0   35   14 o   5.8982   1.7808   38.672   22.771   38.672   22.771   0.0000   0.0000   5.8982   1.7808  ?   ?       ?      ? 
1 1 1    0   35   15 o   7.1350   1.1179   52.844   15.953   52.844   15.953   0.0000   0.0000   7.1350   1.1179  ?   ?       ?      ? 
1 1 1    0   35   16 o   8.2756   1.0382   70.827   17.184   70.827   17.184   0.0000   0.0000   8.2756   1.0382  ?   ?       ?      ? 
1 1 1    0   35   17 o   16.807   0.7307  287.420   24.562  287.420   24.562   0.0000   0.0000   16.807   0.7307  ?   ?       ?      ? 
1 1 1    0   35   18 o   8.0071   1.0799   66.694   17.293   66.694   17.293   0.0000   0.0000   8.0071   1.0799  ?   ?       ?      ? 
1 1 1    0   35   19 o   11.992   0.8651  147.747   20.748  147.747   20.748   0.0000   0.0000   11.992   0.8651  ?   ?       ?      ? 
1 1 1    0   35   20 o   16.163   0.7352  266.796   23.766  266.796   23.766   0.0000   0.0000   16.163   0.7352  ?   ?       ?      ? 
1 1 1    0   35   21 o   3.6593   1.3737   11.751   13.616   11.751   13.616   0.0000   0.0000   3.6593   1.3737  ?   ?       ?      ? 
1 1 1    0   35   22 o   11.453   0.8213  135.354   18.813  135.354   18.813   0.0000   0.0000   11.453   0.8213  ?   ?       ?      ? 
1 1 1    0   35   23 o   2.3183   1.0860 -10.9099   12.644 -10.9099   12.644   0.0000   0.0000   2.3183   1.0860  ?   ?       ?      ? 
1 1 1    0   35   24 o   4.1983   1.4014   19.299   13.806   19.299   13.806   0.0000   0.0000   4.1983   1.4014  ?   ?       ?      ? 
1 1 1    0   35   25 o   3.3439   1.3323   8.2375   13.390   8.2375   13.390   0.0000   0.0000   3.3439   1.3323  ?   ?       ?      ? 
1 1 1    0   35   26 o   7.2941   0.8030   58.465   10.864   85.039   16.108   36.288   14.715   8.9840   0.8965   5.6042   1.3324 3.379859 1.605946 
1 1 1    0   35   27 o   5.8079   0.7628   36.673   7.6336   38.318   14.890   36.086   8.8910   5.7325   1.3252   5.8833   0.7556 -0.1508045 1.525504 
1 1 1    0   35   28 o   7.4270   0.8754   60.222   9.7980   66.295   22.740   58.838   10.858   7.3385   1.5949   7.5154   0.7224 -0.1768541 1.750830 
1 1 1    0   35   29 o   8.6289   0.7611   75.459   10.878   95.308   24.085   70.372   12.192   9.0704   1.3277   8.1873   0.7446 0.8831215 1.522202 
1 1 1    0   36    0 f   8.4737   0.6998   72.239   11.860   72.239   11.860   0.0000   0.0000   8.4737   0.6998  ?   ?       ?      ? 
1 1 1    0   36    1 o   12.128   0.6618  148.684   16.052  148.684   16.052   0.0000   0.0000   12.128   0.6618  ?   ?       ?      ? 
1 1 1    0   36    2 o   5.3815   1.0070   30.587   10.440   30.587   10.440   0.0000   0.0000   5.3815   1.0070  ?   ?       ?      ? 
1 1 1    0   36    3 o   12.806   0.6656  165.819   17.047  165.819   17.047   0.0000   0.0000   12.806   0.6656  ?   ?       ?      ? 
1 1 1    0   36    4 f   7.9454   0.7994   64.152   12.703   64.152   12.703   0.0000   0.0000   7.9454   0.7994  ?   ?       ?      ? 
1 1 1    0   36    5 o   22.184   0.6603  497.644   29.296  497.644   29.296   0.0000   0.0000   22.184   0.6603  ?   ?       ?      ? 
1 1 1    0   36    6 o   8.1956   0.7835   68.239   12.843   68.239   12.843   0.0000   0.0000   8.1956   0.7835  ?   ?       ?      ? 
1 1 1    0   36    7 o   3.6072   1.2323   12.642   10.679   12.642   10.679   0.0000   0.0000   3.6072   1.2323  ?   ?       ?      ? 
1 1 1    0   36    8 o   8.6790   0.7936   76.621   13.776   76.621   13.776   0.0000   0.0000   8.6790   0.7936  ?   ?       ?      ? 
1 1 1    0   36    9 o   11.255   1.1333  131.316   25.511  131.316   25.511   0.0000   0.0000   11.255   1.1333  ?   ?       ?      ? 
1 1 1    0   36   10 o   9.3583   1.2442   91.622   23.287   91.622   23.287   0.0000   0.0000   9.3583   1.2442  ?   ?       ?      ? 
1 1 1    0   36   11 o   8.0077   1.4341   69.869   22.124   69.869   22.124   0.0000   0.0000   8.0077   1.4341  ?   ?       ?      ? 
1 1 1    0   36   12 o   17.912   0.8658  328.480   31.017  328.480   31.017   0.0000   0.0000   17.912   0.8658  ?   ?       ?      ? 
1 1 1    0   36   13 o   18.965   0.9668  370.628   36.672  370.628   36.672   0.0000   0.0000   18.965   0.9668  ?   ?       ?      ? 
1 1 1    0   36   14 o   10.168   0.8590  105.962   17.468  105.962   17.468   0.0000   0.0000   10.168   0.8590  ?   ?       ?      ? 
1 1 1    0   36   15 o   2.5952   1.1666  -4.9623   12.651  -4.9623   12.651   0.0000   0.0000   2.5952   1.1666  ?   ?       ?      ? 
1 1 1    0   36   16 o   8.8514   0.9968   81.250   17.645   81.250   17.645   0.0000   0.0000   8.8514   0.9968  ?   ?       ?      ? 
1 1 1    0   36   17 o   5.9031   1.3893   38.836   16.129   38.836   16.129   0.0000   0.0000   5.9031   1.3893  ?   ?       ?      ? 
1 1 1    0   36   18 o   13.849   0.7787  196.721   21.567  196.721   21.567   0.0000   0.0000   13.849   0.7787  ?   ?       ?      ? 
1 1 1    0   36   19 o   8.8063   0.9979   81.119   17.576   81.119   17.576   0.0000   0.0000   8.8063   0.9979  ?   ?       ?      ? 
1 1 1    0   36   20 o   14.680   0.7881  222.518   23.137  222.518   23.137   0.0000   0.0000   14.680   0.7881  ?   ?       ?      ? 
1 1 1    0   36   21 o   3.7192   1.4189   12.445   14.668   12.445   14.668   0.0000   0.0000   3.7192   1.4189  ?   ?       ?      ? 
1 1 1    0   36   22 o   6.0507   1.2764   41.291   14.960   41.291   14.960   0.0000   0.0000   6.0507   1.2764  ?   ?       ?      ? 
1 1 1    0   36   23 f   9.1176   0.9037   87.369   16.478   87.369   16.478   0.0000   0.0000   9.1176   0.9037  ?   ?       ?      ? 
1 1 1    0   36   24 o   5.2974   1.3269   32.574   14.028   32.574   14.028   0.0000   0.0000   5.2974   1.3269  ?   ?       ?      ? 
1 1 1    0   36   25 o   2.2079   1.0429 -11.3651   12.088 -11.3651   12.088   0.0000   0.0000   2.2079   1.0429  ?   ?       ?      ? 
1 1 1    0   36   26 o   7.3610   1.0802   59.304   15.902   59.304   15.902   0.0000   0.0000   7.3610   1.0802  ?   ?       ?      ? 
1 1 1    0   36   27 o   5.2785   1.3618   33.638   14.472   33.638   14.472   0.0000   0.0000   5.2785   1.3618  ?   ?       ?      ? 
1 1 1    0   37    1 o   12.158   0.7185  150.169   17.470  150.169   17.470   0.0000   0.0000   12.158   0.7185  ?   ?       ?      ? 
1 1 1    0   37    2 o   27.238   0.7147  753.691   38.937  753.691   38.937   0.0000   0.0000   27.238   0.7147  ?   ?       ?      ? 
1 1 1    0   37    3 o   8.7910   0.7407   78.606   13.023   78.606   13.023   0.0000   0.0000   8.7910   0.7407  ?   ?       ?      ? 
1 1 1    0   37    4 o   9.7131   0.7221   95.894   14.028   95.894   14.028   0.0000   0.0000   9.7131   0.7221  ?   ?       ?      ? 
1 1 1    0   37    5 f   3.7373   1.1890   14.457   10.002   14.457   10.002   0.0000   0.0000   3.7373   1.1890  ?   ?       ?      ? 
1 1 1    0   37    6 o   10.378   0.7094  109.436   14.724  109.436   14.724   0.0000   0.0000   10.378   0.7094  ?   ?       ?      ? 
1 1 1    0   37    7 o   9.0166   0.7546   82.803   13.608   82.803   13.608   0.0000   0.0000   9.0166   0.7546  ?   ?       ?      ? 
1 1 1    0   37    8 o   15.063   0.6629  230.187   19.971  230.187   19.971   0.0000   0.0000   15.063   0.6629  ?   ?       ?      ? 
1 1 1    0   37    9 o   5.1426   1.6004   29.034   18.216   29.034   18.216   0.0000   0.0000   5.1426   1.6004  ?   ?       ?      ? 
1 1 1    0   37   10 o   10.625   1.1565  118.175   24.574  118.175   24.574   0.0000   0.0000   10.625   1.1565  ?   ?       ?      ? 
1 1 1    0   37   11 o   26.503   0.6960  714.764   36.891  714.764   36.891   0.0000   0.0000   26.503   0.6960  ?   ?       ?      ? 
1 1 1    0   37   12 o   5.6888   1.4884   36.314   17.129   36.314   17.129   0.0000   0.0000   5.6888   1.4884  ?   ?       ?      ? 
1 1 1    0   37   13 f   4.4297   1.6735   18.020   20.279   18.020   20.279   0.0000   0.0000   4.4297   1.6735  ?   ?       ?      ? 
1 1 1    0   37   14 o   3.4635   1.3554   8.8995   13.633   8.8995   13.633   0.0000   0.0000   3.4635   1.3554  ?   ?       ?      ? 
1 1 1    0   37   15 o   6.5727   1.1935   47.070   15.111   47.070   15.111   0.0000   0.0000   6.5727   1.1935  ?   ?       ?      ? 
1 1 1    0   37   16 f   10.837   0.8328  121.350   18.050  121.350   18.050   0.0000   0.0000   10.837   0.8328  ?   ?       ?      ? 
1 1 1    0   37   17 o   3.2433   1.3462   5.0576   14.352   5.0576   14.352   0.0000   0.0000   3.2433   1.3462  ?   ?       ?      ? 
1 1 1    0   37   18 o   3.2595   1.3498   5.4664   14.382   5.4664   14.382   0.0000   0.0000   3.2595   1.3498  ?   ?       ?      ? 
1 1 1    0   37   19 o   10.745   0.8838  120.719   18.993  120.719   18.993   0.0000   0.0000   10.745   0.8838  ?   ?       ?      ? 
1 1 1    0   37   20 o   8.1662   1.0690   71.362   17.459   71.362   17.459   0.0000   0.0000   8.1662   1.0690  ?   ?       ?      ? 
1 1 1    0   37   21 f   13.606   0.8026  193.025   21.839  193.025   21.839   0.0000   0.0000   13.606   0.8026  ?   ?       ?      ? 
1 1 1    0   37   22 o   13.169   0.8198  181.936   21.591  181.936   21.591   0.0000   0.0000   13.169   0.8198  ?   ?       ?      ? 
1 1 1    0   37   23 o   12.215   0.8525  157.596   20.827  157.596   20.827   0.0000   0.0000   12.215   0.8525  ?   ?       ?      ? 
1 1 1    0   37   24 o   8.3727   0.9971   75.977   16.697   75.977   16.697   0.0000   0.0000   8.3727   0.9971  ?   ?       ?      ? 
1 1 1    0   37   25 o   8.0002   0.9857   69.695   15.771   69.695   15.771   0.0000   0.0000   8.0002   0.9857  ?   ?       ?      ? 
1 1 1    0   38    0 o   17.680   0.6773  315.180   23.949  315.180   23.949   0.0000   0.0000   17.680   0.6773  ?   ?       ?      ? 
1 1 1    0   38    1 o   5.5470   1.0315   32.869   11.022   32.869   11.022   0.0000   0.0000   5.5470   1.0315  ?   ?       ?      ? 
1 1 1    0   38    2 o   10.511   0.7423  112.704   15.605  112.704   15.605   0.0000   0.0000   10.511   0.7423  ?   ?       ?      ? 
1 1 1    0   38    3 o   10.518   0.7813  113.118   16.436  113.118   16.436   0.0000   0.0000   10.518   0.7813  ?   ?       ?      ? 
1 1 1    0   38    4 o   8.9865   0.8412   82.886   15.119   82.886   15.119   0.0000   0.0000   8.9865   0.8412  ?   ?       ?      ? 
1 1 1    0   38    5 o   6.0102   1.1898   39.201   13.796   39.201   13.796   0.0000   0.0000   6.0102   1.1898  ?   ?       ?      ? 
1 1 1    0   38    6 o   15.810   0.7152  254.900   22.614  254.900   22.614   0.0000   0.0000   15.810   0.7152  ?   ?       ?      ? 
1 1 1    0   38    7 o   6.0318   1.2722   39.955   14.865   39.955   14.865   0.0000   0.0000   6.0318   1.2722  ?   ?       ?      ? 
1 1 1    0   38    8 o   11.061   0.8346  125.819   18.464  125.819   18.464   0.0000   0.0000   11.061   0.8346  ?   ?       ?      ? 
1 1 1    0   38    9 f   5.9928   1.8698   42.042   24.848   42.042   24.848   0.0000   0.0000   5.9928   1.8698  ?   ?       ?      ? 
1 1 1    0   38   10 o   12.747   1.0797  170.775   27.525  170.775   27.525   0.0000   0.0000   12.747   1.0797  ?   ?       ?      ? 
1 1 1    0   38   11 o   17.716   0.8884  325.281   31.476  325.281   31.476   0.0000   0.0000   17.716   0.8884  ?   ?       ?      ? 
1 1 1    0   38   12 o   5.9072   1.4407   39.827   16.868   39.827   16.868   0.0000   0.0000   5.9072   1.4407  ?   ?       ?      ? 
1 1 1    0   38   13 o   5.1272   1.6866   30.431   20.024   30.431   20.024   0.0000   0.0000   5.1272   1.6866  ?   ?       ?      ? 
1 1 1    0   38   14 o   2.8014   1.2271  -0.9042   13.129  -0.9042   13.129   0.0000   0.0000   2.8014   1.2271  ?   ?       ?      ? 
1 1 1    0   38   15 o   4.7144   1.3716   25.345   13.711   25.345   13.711   0.0000   0.0000   4.7144   1.3716  ?   ?       ?      ? 
1 1 1    0   38   16 o   2.6398   1.1817  -3.4837   12.840  -3.4837   12.840   0.0000   0.0000   2.6398   1.1817  ?   ?       ?      ? 
1 1 1    0   38   17 o   2.6237   1.1790  -3.8584   12.908  -3.8584   12.908   0.0000   0.0000   2.6237   1.1790  ?   ?       ?      ? 
1 1 1    0   38   18 o   4.3574   1.4300   21.605   14.397   21.605   14.397   0.0000   0.0000   4.3574   1.4300  ?   ?       ?      ? 
1 1 1    0   38   19 o   8.3187   0.9802   74.044   16.308   74.044   16.308   0.0000   0.0000   8.3187   0.9802  ?   ?       ?      ? 
1 1 1    0   38   20 o   6.7376   1.2322   51.733   15.992   51.733   15.992   0.0000   0.0000   6.7376   1.2322  ?   ?       ?      ? 
1 1 1    0   38   21 f   2.2705   1.0795 -13.5293   13.367 -13.5293   13.367   0.0000   0.0000   2.2705   1.0795  ?   ?       ?      ? 
1 1 1    0   38   22 o   6.1675   1.3247   45.137   15.853   45.137   15.853   0.0000   0.0000   6.1675   1.3247  ?   ?       ?      ? 
1 1 1    0   39    1 o   2.7089   1.0650   4.9430   8.4505   4.9430   8.4505   0.0000   0.0000   2.7089   1.0650  ?   ?       ?      ? 
1 1 1    0   39    2 o   6.8692   0.9267   49.097   12.731   49.097   12.731   0.0000   0.0000   6.8692   0.9267  ?   ?       ?      ? 
1 1 1    0   39    3 o   7.7258   0.8768   61.888   13.549   61.888   13.549   0.0000   0.0000   7.7258   0.8768  ?   ?       ?      ? 
1 1 1    0   39    4 o   10.496   0.7804  113.461   16.383  113.461   16.383   0.0000   0.0000   10.496   0.7804  ?   ?       ?      ? 
1 1 1    0   39    5 o   10.423   0.7871  112.046   16.407  112.046   16.407   0.0000   0.0000   10.423   0.7871  ?   ?       ?      ? 
1 1 1    0   39    6 o   8.0584   0.9343   67.909   15.058   67.909   15.058   0.0000   0.0000   8.0584   0.9343  ?   ?       ?      ? 
1 1 1    0   39    7 o   5.4488   1.5874   34.795   18.354   34.795   18.354   0.0000   0.0000   5.4488   1.5874  ?   ?       ?      ? 
1 1 1    0   39    8 o   7.0328   1.0972   52.787   15.432   52.787   15.432   0.0000   0.0000   7.0328   1.0972  ?   ?       ?      ? 
1 1 1    0   39    9 o   12.725   1.2650  176.680   32.195  176.680   32.195   0.0000   0.0000   12.725   1.2650  ?   ?       ?      ? 
1 1 1    0   39   10 o   4.8083   1.8273   24.493   24.267   24.493   24.267   0.0000   0.0000   4.8083   1.8273  ?   ?       ?      ? 
1 1 1    0   39   11 o   12.610   1.0573  169.453   26.664  169.453   26.664   0.0000   0.0000   12.610   1.0573  ?   ?       ?      ? 
1 1 1    0   39   12 o   10.350   1.1981  116.409   24.800  116.409   24.800   0.0000   0.0000   10.350   1.1981  ?   ?       ?      ? 
1 1 1    0   39   13 o   4.2302   1.7136   15.105   22.543   15.105   22.543   0.0000   0.0000   4.2302   1.7136  ?   ?       ?      ? 
1 1 1    0   39   14 o   7.4155   1.1901   60.172   17.650   60.172   17.650   0.0000   0.0000   7.4155   1.1901  ?   ?       ?      ? 
1 1 1    0   39   15 o   3.9917   1.5575   15.198   17.962   15.198   17.962   0.0000   0.0000   3.9917   1.5575  ?   ?       ?      ? 
1 1 1    0   39   16 o   4.1041   1.5783   17.227   18.241   17.227   18.241   0.0000   0.0000   4.1041   1.5783  ?   ?       ?      ? 
1 1 1    0   39   17 o   7.1867   1.4521   61.437   20.154   61.437   20.154   0.0000   0.0000   7.1867   1.4521  ?   ?       ?      ? 
1 1 1    0   39   18 o   10.274   1.0786  115.756   22.162  115.756   22.162   0.0000   0.0000   10.274   1.0786  ?   ?       ?      ? 
1 1 1    0   39   19 o   6.2045   1.2977   45.400   15.586   45.400   15.586   0.0000   0.0000   6.2045   1.2977  ?   ?       ?      ? 
1 1 1    0   40    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   40    1 o   11.795   0.7088  143.273   16.720  143.273   16.720   0.0000   0.0000   11.795   0.7088  ?   ?       ?      ? 
1 1 1    0   40    2 o   8.6697   0.8107   78.103   14.057   78.103   14.057   0.0000   0.0000   8.6697   0.8107  ?   ?       ?      ? 
1 1 1    0   40    3 o   6.3981   0.9718   43.251   12.435   43.251   12.435   0.0000   0.0000   6.3981   0.9718  ?   ?       ?      ? 
1 1 1    0   40    4 o   4.8806   1.2512   27.005   12.271   27.005   12.271   0.0000   0.0000   4.8806   1.2512  ?   ?       ?      ? 
1 1 1    0   40    5 o   14.392   0.7142  213.598   20.557  213.598   20.557   0.0000   0.0000   14.392   0.7142  ?   ?       ?      ? 
1 1 1    0   40    6 o   3.7457   1.3173   14.584   12.240   14.584   12.240   0.0000   0.0000   3.7457   1.3173  ?   ?       ?      ? 
1 1 1    0   40    7 o   3.2892   1.2838   8.7825   12.206   8.7825   12.206   0.0000   0.0000   3.2892   1.2838  ?   ?       ?      ? 
1 1 1    0   40    8 o   15.186   0.7310  238.752   22.202  238.752   22.202   0.0000   0.0000   15.186   0.7310  ?   ?       ?      ? 
1 1 1    0   40    9 o   6.4516   1.8603   53.503   25.324   53.503   25.324   0.0000   0.0000   6.4516   1.8603  ?   ?       ?      ? 
1 1 1    0   40   10 o   15.940   1.1697  278.980   37.290  278.980   37.290   0.0000   0.0000   15.940   1.1697  ?   ?       ?      ? 
1 1 1    0   40   11 o   4.0637   1.5872   16.208   18.668   16.208   18.668   0.0000   0.0000   4.0637   1.5872  ?   ?       ?      ? 
1 1 1    0   40   12 o   6.5321   1.6384   53.070   21.368   53.070   21.368   0.0000   0.0000   6.5321   1.6384  ?   ?       ?      ? 
1 1 1    0   40   13 o   2.9590   1.3811 -11.7072   20.136 -11.7072   20.136   0.0000   0.0000   2.9590   1.3811  ?   ?       ?      ? 
1 1 1    0   40   14 o   3.3226   1.4113   5.5209   16.344   5.5209   16.344   0.0000   0.0000   3.3226   1.4113  ?   ?       ?      ? 
1 1 1    0   40   15 o   6.0617   1.5777   46.362   19.312   46.362   19.312   0.0000   0.0000   6.0617   1.5777  ?   ?       ?      ? 
1 1 1    0   40   16 o   6.3976   1.5406   51.287   19.477   51.287   19.477   0.0000   0.0000   6.3976   1.5406  ?   ?       ?      ? 
1 1 1    0   41    1 o   9.0498   1.0460   88.664   18.931   88.664   18.931   0.0000   0.0000   9.0498   1.0460  ?   ?       ?      ? 
1 1 1    0   41    2 o   7.4753   0.8127   58.676   12.150   58.676   12.150   0.0000   0.0000   7.4753   0.8127  ?   ?       ?      ? 
1 1 1    0   41    3 o   13.778   0.7118  197.156   19.615  197.156   19.615   0.0000   0.0000   13.778   0.7118  ?   ?       ?      ? 
1 1 1    0   41    4 o   5.8167   1.1233   38.032   12.595   38.032   12.595   0.0000   0.0000   5.8167   1.1233  ?   ?       ?      ? 
1 1 1    0   41    5 o   8.5120   0.8641   76.643   14.710   76.643   14.710   0.0000   0.0000   8.5120   0.8641  ?   ?       ?      ? 
1 1 1    0   41    6 o   6.5992   1.0467   47.301   13.815   47.301   13.815   0.0000   0.0000   6.5992   1.0467  ?   ?       ?      ? 
1 1 1    0   41    7 o   5.7464   1.2372   38.125   13.798   38.125   13.798   0.0000   0.0000   5.7464   1.2372  ?   ?       ?      ? 
1 1 1    0   41    8 o   10.182   0.8301  109.598   16.905  109.598   16.905   0.0000   0.0000   10.182   0.8301  ?   ?       ?      ? 
1 1 1    0   41    9 o   5.8943   1.7617   45.870   22.369   45.870   22.369   0.0000   0.0000   5.8943   1.7617  ?   ?       ?      ? 
1 1 1    0   41   10 o   3.9814   1.6885   12.409   23.339   12.409   23.339   0.0000   0.0000   3.9814   1.6885  ?   ?       ?      ? 
1 1 1    0   41   11 o   9.3370   1.2354   99.367   23.070   99.367   23.070   0.0000   0.0000   9.3370   1.2354  ?   ?       ?      ? 
1 1 1    0   42    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   42    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    3 o   53.235   0.9852  2845.25  104.712  2789.05  148.208  2901.25  147.962   52.707   1.4082   53.763   1.3781 -0.000000 0.000000 
1 1 1    1    0    4 o   23.122   0.6603  538.229   30.382  570.317   43.015  506.284   42.919   23.818   0.9060   22.427   0.9609 -0.000000 0.000000 
1 1 1    1    0    5 o   26.492   0.6860  705.447   36.234  697.177   51.206  713.742   51.280   26.335   0.9752   26.649   0.9650 -0.000000 0.000000 
1 1 1    1    0    6 o   46.996   0.9016  2216.77   84.602  2206.38  119.740  2227.12  119.551   46.885   1.2791   47.106   1.2710 -0.000000 0.000000 
1 1 1    1    0    7 o   31.169   0.7286  976.315   45.251  927.564   64.212  1024.41   63.780   30.389   1.0594   31.949   1.0004 -0.000000 0.000000 
1 1 1    1    0    8 o   30.035   0.7150  905.886   42.829  892.197   60.854  919.323   60.288   29.808   1.0235   30.262   0.9986 -0.000000 0.000000 
1 1 1    1    0    9 o   14.457   0.6141  211.491   17.594  205.804   25.125  216.964   24.647   14.260   0.8889   14.654   0.8475 -0.000000 0.000000 
1 1 1    1    0   10 o   30.444   0.7119  928.635   43.289  928.635   43.289   0.0000   0.0000   30.444   0.7119   30.444   0.7119 -0.000000 0.000000 
1 1 1    1    0   11 o   16.546   0.6134  274.972   20.234  274.972   20.234   0.0000   0.0000   16.546   0.6134   16.546   0.6134 -0.000000 0.000000 
1 1 1    1    0   12 f   13.424   0.6094  181.398   16.283  181.398   16.283   0.0000   0.0000   13.424   0.6094   13.424   0.6094 -0.000000 0.000000 
1 1 1    1    0   13 o   11.069   0.6276  123.786   13.792  123.786   13.792   0.0000   0.0000   11.069   0.6276   11.069   0.6276 -0.000000 0.000000 
1 1 1    1    0   14 o   11.272   0.6341  128.351   14.192  128.351   14.192   0.0000   0.0000   11.272   0.6341   11.272   0.6341 -0.000000 0.000000 
1 1 1    1    0   15 o   41.170   0.8260  1699.00   67.952  1699.00   67.952   0.0000   0.0000   41.170   0.8260   41.170   0.8260 -0.000000 0.000000 
1 1 1    1    0   16 o   35.604   0.7686  1270.71   54.671  1270.71   54.671   0.0000   0.0000   35.604   0.7686   35.604   0.7686 -0.000000 0.000000 
1 1 1    1    0   17 o   31.615   0.7245  1001.79   45.754  1001.79   45.754   0.0000   0.0000   31.615   0.7245   31.615   0.7245 -0.000000 0.000000 
1 1 1    1    0   18 o   64.181   1.1105  4127.92  142.445  4127.92  142.445   0.0000   0.0000   64.181   1.1105   64.181   1.1105 -0.000000 0.000000 
1 1 1    1    0   19 o   47.323   0.8999  2243.46   85.100  2243.46   85.100   0.0000   0.0000   47.323   0.8999   47.323   0.8999 -0.000000 0.000000 
1 1 1    1    0   20 o   29.540   1.0357  876.555   61.019  876.555   61.019   0.0000   0.0000   29.540   1.0357   29.540   1.0357 -0.000000 0.000000 
1 1 1    1    0   21 o   29.523   1.0354  875.507   60.963  875.507   60.963   0.0000   0.0000   29.523   1.0354   29.523   1.0354 -0.000000 0.000000 
1 1 1    1    0   22 o   61.086   1.5341  3744.72  187.153  3744.72  187.153   0.0000   0.0000   61.086   1.5341   61.086   1.5341 -0.000000 0.000000 
1 1 1    1    0   23 o   57.648   1.4470  3334.97  166.596  3334.97  166.596   0.0000   0.0000   57.648   1.4470   57.648   1.4470 -0.000000 0.000000 
1 1 1    1    0   24 o   34.522   1.0670  1196.33   73.509  1196.33   73.509   0.0000   0.0000   34.522   1.0670   34.522   1.0670 -0.000000 0.000000 
1 1 1    1    0   25 o   29.532   1.0419  876.227   61.367  876.227   61.367   0.0000   0.0000   29.532   1.0419   29.532   1.0419 -0.000000 0.000000 
1 1 1    1    0   26 o   7.0435   1.2473   54.104   15.927   54.104   15.927   0.0000   0.0000   7.0435   1.2473   7.0435   1.2473 -0.000000 0.000000 
1 1 1    1    0   27 o   48.496   0.9245  2356.76   89.592  2356.76   89.592   0.0000   0.0000   48.496   0.9245   48.496   0.9245 -0.000000 0.000000 
1 1 1    1    0   28 o   7.5078   1.2837   61.178   17.584   61.178   17.584   0.0000   0.0000   7.5078   1.2837   7.5078   1.2837 -0.000000 0.000000 
1 1 1    1    0   29 o   7.2437   1.3837   58.004   17.924   58.004   17.924   0.0000   0.0000   7.2437   1.3837   7.2437   1.3837 -0.000000 0.000000 
1 1 1    1    0   30 o   25.873   0.7340  671.761   37.911  671.761   37.911   0.0000   0.0000   25.873   0.7340   25.873   0.7340 -0.000000 0.000000 
1 1 1    1    0   31 o   29.552   0.7505  876.229   44.296  876.229   44.296   0.0000   0.0000   29.552   0.7505   29.552   0.7505 -0.000000 0.000000 
1 1 1    1    0   32 o   3.3512   1.7773   16.331   16.027   16.331   16.027   0.0000   0.0000   3.3512   1.7773   3.3512   1.7773 -0.000000 0.000000 
1 1 1    1    0   33 o   24.535   0.7238  604.591   35.445  604.591   35.445   0.0000   0.0000   24.535   0.7238   24.535   0.7238 -0.000000 0.000000 
1 1 1    1    0   34 o   12.776   0.8335  165.671   21.090  165.671   21.090   0.0000   0.0000   12.776   0.8335   12.776   0.8335 -0.000000 0.000000 
1 1 1    1    0   35 o   18.466   0.7412  343.426   27.273  343.426   27.273   0.0000   0.0000   18.466   0.7412   18.466   0.7412 -0.000000 0.000000 
1 1 1    1    0   36 o   2.1906   1.4261  -1.2558   15.101  -1.2558   15.101   0.0000   0.0000   2.1906   1.4261   2.1906   1.4261 -0.000000 0.000000 
1 1 1    1    0   37 o   8.1629   1.1735   71.051   18.009   71.051   18.009   0.0000   0.0000   8.1629   1.1735   8.1629   1.1735 -0.000000 0.000000 
1 1 1    1    0   38 o   30.553   0.7658  938.136   46.727  938.136   46.727   0.0000   0.0000   30.553   0.7658   30.553   0.7658 -0.000000 0.000000 
1 1 1    1    0   39 o   19.564   1.0238  388.116   39.812  388.116   39.812   0.0000   0.0000   19.564   1.0238   19.564   1.0238 -0.000000 0.000000 
1 1 1    1    0   40 o   7.7881   1.2817   65.866   18.339   65.866   18.339   0.0000   0.0000   7.7881   1.2817   7.7881   1.2817 -0.000000 0.000000 
1 1 1    1    0   41 o   2.2133   1.5334 -18.9896   23.406 -18.9896   23.406   0.0000   0.0000   2.2133   1.5334   2.2133   1.5334 -0.000000 0.000000 
1 1 1    1    0   42 o   16.341   1.1798  273.806   38.096  273.806   38.096   0.0000   0.0000   16.341   1.1798   16.341   1.1798 -0.000000 0.000000 
1 1 1    1    0   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   44 o   2.5529   1.6893  -4.5624   22.540  -4.5624   22.540   0.0000   0.0000   2.5529   1.6893   2.5529   1.6893 -0.000000 0.000000 
1 1 1    1    0   45 o   8.1983   1.8752   78.895   26.784   78.895   26.784   0.0000   0.0000   8.1983   1.8752   8.1983   1.8752 -0.000000 0.000000 
1 1 1    1    0   46 o   22.220   0.7563  499.089   33.524  499.089   33.524   0.0000   0.0000   22.220   0.7563   22.220   0.7563 -0.000000 0.000000 
1 1 1    1    0   47 o   5.1367   1.8838   36.470   17.874   36.470   17.874   0.0000   0.0000   5.1367   1.8838   5.1367   1.8838 -0.000000 0.000000 
1 1 1    1    0   48 o   4.8990   1.9169   34.347   17.965   34.347   17.965   0.0000   0.0000   4.8990   1.9169   4.8990   1.9169 -0.000000 0.000000 
1 1 1    1    0   49 o   4.0729   1.8779   25.663   16.819   25.663   16.819   0.0000   0.0000   4.0729   1.8779   4.0729   1.8779 -0.000000 0.000000 
1 1 1    1    0   50 o   2.0142   1.3539  -4.9309   15.492  -4.9309   15.492   0.0000   0.0000   2.0142   1.3539   2.0142   1.3539 -0.000000 0.000000 
1 1 1    1    0   51 o   4.8605   1.8351   34.074   16.712   34.074   16.712   0.0000   0.0000   4.8605   1.8351   4.8605   1.8351 -0.000000 0.000000 
1 1 1    1    0   52 o   3.6036   1.8134   21.521   16.113   21.521   16.113   0.0000   0.0000   3.6036   1.8134   3.6036   1.8134 -0.000000 0.000000 
1 1 1    1    0   53 o   14.736   0.8534  226.350   24.956  226.350   24.956   0.0000   0.0000   14.736   0.8534   14.736   0.8534 -0.000000 0.000000 
1 1 1    1    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    3 o   57.299   0.7302  3290.14   83.674  3336.67  118.357  3243.65  118.309   57.704   1.0255   56.893   1.0397 0.8116570 1.460417 
1 1 1    1    1    4 o   78.249   0.9272  6148.79  145.109  6148.96  205.102  6148.62  205.330   78.250   1.3106   78.247   1.3121 0.2510071E-02 1.854470 
1 1 1    1    1    5 o   33.719   0.5311  1138.50   35.814  1126.17   50.645  1150.83   50.652   33.536   0.7551   33.902   0.7470 -0.3657150 1.062169 
1 1 1    1    1    6 o   31.433   0.5139  989.156   32.301  964.344   45.721  1013.88   45.641   31.039   0.7365   31.827   0.7170 -0.7880478 1.027897 
1 1 1    1    1    7 o   55.310   0.7067  3063.29   78.176  3072.51  110.616  3054.08  110.499   55.393   0.9985   55.227   1.0004 0.1665649 1.413419 
1 1 1    1    1    8 f   27.075   0.4842  733.495   26.216  749.717   37.108  717.332   37.042   27.374   0.6778   26.776   0.6917 0.5980320 0.9684448 
1 1 1    1    1    9 o   45.085   0.7293  2064.55   56.218  2092.61   64.743  1978.53  113.343   45.732   0.7079   44.438   1.2753 1.293438 1.458563 
1 1 1    1    1   10 o   57.329   0.8995  3321.10   96.534  3373.53  117.899  3214.44  168.148   58.043   1.0156   56.615   1.4850 1.428318 1.799100 
1 1 1    1    1   11 o   65.780   0.8004  4336.78  105.304  4337.91  148.806  4335.65  149.039   65.789   1.1309   65.771   1.1330 0.1741791E-01 1.600848 
1 1 1    1    1   12 o   53.097   0.6832  2826.47   72.549  2827.41  102.502  2825.52  102.698   53.106   0.9651   53.088   0.9672 0.1801682E-01 1.366360 
1 1 1    1    1   13 o   41.073   0.5807  1691.11   47.701  1712.41   67.387  1669.73   67.532   41.333   0.8152   40.813   0.8273 0.5197258 1.161455 
1 1 1    1    1   14 o   14.383   0.4345  207.174   12.499  207.915   17.675  206.432   17.678   14.409   0.6133   14.357   0.6156 0.5154705E-01 0.8690180 
1 1 1    1    1   15 o   14.089   0.4399  198.777   12.393  202.660   17.536  194.903   17.518   14.227   0.6163   13.951   0.6278 0.2752590 0.8797617 
1 1 1    1    1   16 o   22.996   0.4650  529.746   21.377  546.092   30.219  513.371   30.246   23.352   0.6470   22.641   0.6680 0.7114773 0.9299496 
1 1 1    1    1   17 o   31.638   0.5130  1002.38   32.459  1004.09   45.873  1000.66   45.934   31.665   0.7243   31.611   0.7265 0.5417061E-01 1.025938 
1 1 1    1    1   18 o   19.611   0.4546  385.494   17.792  414.266   25.141  356.625   25.183   20.346   0.6178   18.876   0.6671 1.469624 0.9092396 
1 1 1    1    1   19 o   35.316   0.5423  1248.49   38.303  1259.42   54.150  1237.56   54.188   35.470   0.7633   35.161   0.7706 0.3094902 1.084637 
1 1 1    1    1   20 o   75.027   1.0802  5599.15  153.174  5800.96  266.231  5499.29  187.275   75.986   1.7518   74.067   1.2642 1.919403 2.160368 
1 1 1    1    1   21 o   15.373   0.6817  236.542   20.943  249.576   29.956  224.080   29.291   15.787   0.9487   14.959   0.9791 0.8287554 1.363312 
1 1 1    1    1   22 o   28.178   0.7241  796.541   40.719  854.524   57.438  737.961   57.733   29.212   0.9831   27.144   1.0635 2.068520 1.448252 
1 1 1    1    1   23 o   15.723   0.9304  247.538   29.258  247.538   29.258   0.0000   0.0000   15.723   0.9304  ?   ?       ?      ? 
1 1 1    1    1   24 o   33.433   0.7448  1120.47   49.760  1066.06   70.289  1175.13   70.453   32.617   1.0775   34.248   1.0286 -1.630978 1.489592 
1 1 1    1    1   25 o   47.713   0.9051  2284.46   86.293  2397.75  122.081  2171.33  121.993   48.900   1.2483   46.527   1.3110 2.372551 1.810224 
1 1 1    1    1   26 o   18.880   0.5003  356.954   18.886  350.398   26.855  363.368   26.565   18.709   0.7177   19.052   0.6972 -0.3437080 1.000581 
1 1 1    1    1   27 o   44.482   0.6229  1982.31   55.409  2022.35   78.574  1942.69   78.148   44.930   0.8744   44.035   0.8873 0.8949966 1.245779 
1 1 1    1    1   28 o   51.567   0.6799  2665.49   70.118  2650.51   99.155  2680.48   99.169   51.421   0.9641   51.712   0.9589 -0.2905502 1.359775 
1 1 1    1    1   29 o   24.543   0.5156  603.699   25.302  589.993   35.960  617.138   35.607   24.266   0.7409   24.820   0.7173 -0.5534401 1.031276 
1 1 1    1    1   30 o   29.338   0.5303  862.742   31.117  852.736   43.982  872.771   44.031   29.168   0.7539   29.509   0.7461 -0.3413792 1.060678 
1 1 1    1    1   31 o   42.143   0.6072  1782.52   51.178  1776.07   72.314  1789.00   72.441   42.066   0.8595   42.220   0.8579 -0.1531296 1.214402 
1 1 1    1    1   32 o   25.628   0.5157  658.814   26.431  671.660   37.532  646.174   37.229   25.876   0.7252   25.380   0.7334 0.4965649 1.031447 
1 1 1    1    1   33 o   16.452   0.5344  271.989   17.559  256.710   24.891  287.125   24.774   15.990   0.7783   16.914   0.7323 -0.9246597 1.068704 
1 1 1    1    1   34 o   17.830   0.5200  319.150   18.540  324.687   26.126  313.534   26.313   17.987   0.7262   17.674   0.7444 0.3132420 1.039998 
1 1 1    1    1   35 o   11.109   0.6196  124.151   13.762  120.637   19.269  127.810   19.663   10.948   0.8800   11.270   0.8724 -0.3214369 1.239141 
1 1 1    1    1   36 o   32.592   0.5471  1067.19   35.665  1065.99   50.417  1068.39   50.458   32.574   0.7739   32.610   0.7737 -0.3675079E-01 1.094286 
1 1 1    1    1   37 o   12.076   0.6010  147.320   14.461  160.711   20.350  133.662   20.552   12.636   0.8053   11.515   0.8924 1.120863 1.202008 
1 1 1    1    1   38 o   19.825   0.5185  395.311   20.537  420.028   29.260  371.313   28.832   20.439   0.7158   19.212   0.7504 1.226917 1.037037 
1 1 1    1    1   39 o   9.5741   0.7032   92.796   13.442   87.081   19.067   98.443   18.953   9.2772   1.0277   9.8711   0.9600 -0.5939817 1.406308 
1 1 1    1    1   40 f   6.5980   0.9757   46.218   12.467   40.487   17.673   51.895   17.590   6.1670   1.4562   7.0289   1.2991 -0.8618989 1.951422 
1 1 1    1    1   41 f   21.049   0.7677  449.641   32.261  487.509   46.281  413.851   44.993   21.919   1.0557   20.179   1.1149 1.740494 1.535412 
1 1 1    1    1   42 o   14.678   0.8429  219.707   24.687  199.967   34.369  240.746   35.483   13.988   1.2285   15.368   1.1545 -1.379480 1.685832 
1 1 1    1    1   43 o   19.161   0.7720  375.137   29.477  387.834   40.448  360.757   43.046   19.526   1.0358   18.796   1.1451 0.7293682 1.544009 
1 1 1    1    1   44 o   25.628   0.7416  670.110   38.003  656.070   53.790  684.102   53.698   25.354   1.0608   25.902   1.0366 -0.5478001 1.483148 
1 1 1    1    1   45 o   7.5962   1.2156   63.722   18.033   63.505   25.768   63.930   25.246   7.5771   1.7374   7.6154   1.7005 -0.3833485E-01 2.431151 
1 1 1    1    1   46 o   11.078   0.6666  125.455   14.744  135.855   21.181  115.679   20.537   11.530   0.9185   10.627   0.9663 0.9027243 1.333177 
1 1 1    1    1   47 o   4.6519   1.0788   22.245   12.057   13.049   17.395   30.748   16.728   4.0212   1.5425   5.2826   1.5085 -1.261319 2.157538 
1 1 1    1    1   48 o   11.678   0.6527  140.870   15.193  151.988   21.322  129.406   21.653   12.164   0.8765   11.192   0.9674 0.9722929 1.305370 
1 1 1    1    1   49 o   3.3321   0.9907   3.4061   11.299  -0.5213   16.064   7.2512   15.895   3.1370   1.3662   3.5272   1.4352 -0.3901706 1.981462 
1 1 1    1    1   50 o   15.397   0.5658  245.536   17.410  256.161   24.645  234.952   24.597   15.741   0.7828   15.053   0.8170 0.6876974 1.131523 
1 1 1    1    1   51 o   12.071   0.6249  153.534   14.951  130.895   21.156  176.122   21.131   11.134   0.9500   13.008   0.8122 -1.873966 1.249884 
1 1 1    1    1   52 o   3.9143   1.0102   14.282   11.171   2.1275   15.918   26.078   15.682   3.1489   1.3657   4.6797   1.4889 -1.530799 2.020327 
1 1 1    1    1   53 o   5.3228   1.0757   35.737   12.527   46.373   17.499   24.557   17.941   6.1569   1.4458   4.4887   1.5931 1.668245 2.151358 
1 1 1    1    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    2 o   38.096   0.8064  1455.31   61.426  1436.55   87.547  1473.49   86.208   37.853   1.1564   38.339   1.1243 -0.4864006 1.612863 
1 1 1    1    2    3 o   21.673   0.5449  460.397   22.550  438.479   27.704  503.432   38.819   20.929   0.6618   22.417   0.8658 -1.488405 1.089811 
1 1 1    1    2    4 o   14.223   0.4264  202.736   12.108  216.270   17.111  189.160   17.137   14.700   0.5820   13.747   0.6233 0.9530582 0.8527743 
1 1 1    1    2    5 o   39.273   0.5735  1544.50   45.041  1564.06   63.663  1524.90   63.733   39.522   0.8054   39.024   0.8166 0.4986496 1.146965 
1 1 1    1    2    6 o   23.379   0.4627  547.003   21.632  559.515   30.618  534.533   30.567   23.646   0.6474   23.112   0.6613 0.5342388 0.9254501 
1 1 1    1    2    7 o   29.692   0.6223  889.156   34.644  902.038   42.356  863.119   60.215   30.025   0.7054   29.359   1.0255 0.6651134 1.244642 
1 1 1    1    2    8 o   60.396   0.8694  3652.68   90.628  3651.32  104.469  3656.81  182.196   60.400   0.8648   60.392   1.5084 0.7911682E-02 1.738763 
1 1 1    1    2    9 o   72.724   0.9873  5237.17  124.691  5173.56  143.765  5430.32  250.518   71.885   1.0000   73.563   1.7027 -1.678780 1.974656 
1 1 1    1    2   10 o   41.797   0.7053  1789.63   50.096  1827.46   57.650  1672.97  101.231   42.736   0.6745   40.859   1.2388 1.876389 1.410508 
1 1 1    1    2   11 o   67.519   1.0075  4580.68  127.812  4588.60  156.090  4564.57  222.659   67.653   1.1536   67.385   1.6521 0.2675705 2.015033 
1 1 1    1    2   12 o   42.093   0.5901  1775.38   49.676  1766.10   70.077  1784.74   70.430   41.983   0.8346   42.204   0.8344 -0.2210464 1.180157 
1 1 1    1    2   13 o   29.089   0.4938  848.350   28.698  888.618   40.495  807.721   40.676   29.785   0.6798   28.394   0.7163 1.390711 0.9875076 
1 1 1    1    2   14 o   20.846   0.4497  435.226   18.749  433.453   26.445  437.017   26.586   20.803   0.6356   20.889   0.6364 -0.8530807E-01 0.8994089 
1 1 1    1    2   15 o   37.101   0.5511  1379.68   40.879  1416.16   57.699  1342.91   57.926   37.594   0.7674   36.607   0.7912 0.9875679 1.102210 
1 1 1    1    2   16 o   3.0826   0.7324   8.6621   5.4713   5.3895   7.8218   11.798   7.6562   2.7468   1.0389   3.4185   1.0327 -0.6717336 1.464879 
1 1 1    1    2   17 o   30.672   0.5072  942.372   31.086  896.471   43.875  988.637   44.049   29.921   0.7332   31.423   0.7009 -1.502281 1.014309 
1 1 1    1    2   18 o   46.774   0.6314  2191.43   59.059  2230.39   83.397  2152.23   83.646   47.192   0.8836   46.356   0.9022 0.8357162 1.262830 
1 1 1    1    2   19 o   72.910   0.8707  5330.52  126.930  5177.21  179.343  5484.38  179.668   71.857   1.2479   73.963   1.2146 -2.106133 1.741411 
1 1 1    1    2   20 o   91.947   1.2917  8455.88  224.186  8620.28  389.135  8374.21  274.277   92.538   2.1026   91.356   1.5011 1.182198 2.583451 
1 1 1    1    2   21 o   59.837   1.0667  3592.56  127.644  3624.47  180.354  3560.54  180.679   60.104   1.5004   59.569   1.5165 0.5345535 2.133299 
1 1 1    1    2   22 o   61.723   1.0914  3822.51  134.730  3841.53  190.403  3803.43  190.671   61.878   1.5385   61.569   1.5484 0.3089485 2.182833 
1 1 1    1    2   23 o   40.979   0.8298  1682.17   67.992  1651.17   94.774  1715.04   97.598   40.590   1.1674   41.367   1.1797 -0.7766457 1.659674 
1 1 1    1    2   24 o   53.109   0.9648  2830.07  102.455  2762.94  144.822  2897.33  144.964   52.476   1.3799   53.741   1.3487 -1.265087 1.929543 
1 1 1    1    2   25 o   65.862   1.1348  4361.03  149.295  4617.29  211.328  4105.71  210.942   67.803   1.5584   63.920   1.6500 3.883186 2.269628 
1 1 1    1    2   26 o   30.133   0.6556  933.273   36.857  980.068   45.319  841.855   63.342   31.288   0.7242   28.977   1.0930 2.310997 1.311123 
1 1 1    1    2   27 o   31.098   0.5368  968.509   33.360  1020.43   47.442  917.730   46.917   31.923   0.7431   30.272   0.7749 1.650803 1.073618 
1 1 1    1    2   28 o   43.405   0.6167  1888.96   53.472  1781.12   75.508  1997.46   75.734   42.159   0.8955   44.651   0.8481 -2.491871 1.233355 
1 1 1    1    2   29 o   14.904   0.5634  222.786   16.782  231.509   23.661  213.957   23.806   15.199   0.7784   14.610   0.8147 0.5890322 1.126787 
1 1 1    1    2   30 o   15.458   0.5454  240.171   16.802  262.044   23.685  218.014   23.839   16.170   0.7324   14.745   0.8083 1.424473 1.090779 
1 1 1    1    2   31 o   36.013   0.5658  1301.15   40.747  1316.87   57.621  1285.42   57.629   36.231   0.7952   35.794   0.8050 0.4366913 1.131532 
1 1 1    1    2   32 o   29.335   0.5292  863.480   31.046  846.989   43.901  879.977   43.909   29.054   0.7555   29.616   0.7413 -0.5622635 1.058473 
1 1 1    1    2   33 o   6.9674   0.8887   50.045   12.083   53.302   16.817   46.570   17.373   7.2681   1.1569   6.6667   1.3493 0.6014323 1.777359 
1 1 1    1    2   34 o   27.905   0.5237  781.656   29.229  773.787   41.361  789.505   41.310   27.764   0.7449   28.046   0.7365 -0.2817669 1.047479 
1 1 1    1    2   35 o   9.8238   0.6754   97.359   13.254   93.241   18.911  101.334   18.581   9.6172   0.9832   10.030   0.9262 -0.4131908 1.350762 
1 1 1    1    2   36 o   12.017   0.5939  145.370   14.256  138.048   20.262  152.549   20.063   11.715   0.8648   12.319   0.8143 -0.6040068 1.187818 
1 1 1    1    2   37 o   19.971   0.5161  401.127   20.600  383.492   29.090  418.867   29.176   19.528   0.7448   20.414   0.7146 -0.8853340 1.032198 
1 1 1    1    2   38 o   7.6311   0.8316   59.753   12.351   68.345   17.903   51.951   17.060   8.2148   1.0897   7.0473   1.2565 1.167437 1.663161 
1 1 1    1    2   39 o   8.6453   0.7637   75.752   13.200   77.632   18.560   73.829   18.776   8.7559   1.0599   8.5347   1.1000 0.2212219 1.527480 
1 1 1    1    2   40 o   20.461   0.6597  421.915   25.110  425.822   44.695  420.113   30.352   20.493   1.0905   20.430   0.7428 0.6209183E-01 1.319472 
1 1 1    1    2   41 o   12.176   0.9300  152.061   22.571  139.066   32.116  164.742   31.727   11.647   1.3787   12.705   1.2486 -1.057726 1.860082 
1 1 1    1    2   42 o   12.336   0.9359  156.401   23.023  143.351   32.609  169.374   32.511   11.808   1.3808   12.864   1.2636 -1.055702 1.871704 
1 1 1    1    2   43 o   19.689   0.7656  395.145   30.081  396.849   41.263  393.211   43.946   19.747   1.0448   19.631   1.1193 0.1159019 1.531114 
1 1 1    1    2   44 o   25.332   0.7399  655.000   37.450  621.106   52.892  689.076   53.034   24.662   1.0723   26.002   1.0198 -1.340219 1.479840 
1 1 1    1    2   45 o   23.175   0.6448  545.597   28.258  541.993   34.689  552.708   48.722   23.132   0.7498   23.218   1.0492 -0.8593750E-01 1.289631 
1 1 1    1    2   46 o   15.493   0.6770  242.784   20.061  235.685   24.810  256.191   34.095   15.220   0.8150   15.766   1.0812 -0.5461397 1.354020 
1 1 1    1    2   47 o   10.452   0.6878  112.587   14.333  101.829   20.122  123.667   20.421   9.9317   1.0130   10.972   0.9306 -1.040154 1.375590 
1 1 1    1    2   48 o   12.058   0.6255  149.519   15.079  152.446   21.204  146.524   21.449   12.183   0.8702   11.934   0.8987 0.2494154 1.250962 
1 1 1    1    2   49 o   4.3838   1.0460   18.802   11.578   7.7584   16.182   30.388   16.574   3.5760   1.4507   5.1915   1.5073 -1.615451 2.091978 
1 1 1    1    2   50 o   10.919   0.6412  124.663   13.993  130.190   19.928  119.287   19.654   11.165   0.8924   10.672   0.9208 0.4923792 1.282308 
1 1 1    1    2   51 o   5.2679   1.0493   32.714   11.585   29.148   16.718   36.010   16.068   4.9836   1.5303   5.5522   1.4362 -0.5686278 2.098662 
1 1 1    1    2   52 o   5.0213   1.0526   30.393   11.593   22.986   16.524   37.574   16.269   4.4432   1.5324   5.5994   1.4436 -1.156168 2.105266 
1 1 1    1    2   53 o   8.5400   0.7862   81.170   13.369   80.633   19.771   81.623   18.146   8.4700   1.1671   8.6100   1.0538 -0.1399870 1.572442 
1 1 1    1    3    0 o   42.480   0.8327  1811.00   70.555  1825.75   96.549  1794.10  103.357   42.670   1.1313   42.289   1.2220 0.3810654 1.665314 
1 1 1    1    3    1 o   9.9275   0.5755   98.735   11.402   90.538   15.986  107.225   16.269   9.5074   0.8407   10.348   0.7861 -0.8401556 1.150960 
1 1 1    1    3    2 o   30.722   0.6284  947.817   36.486  952.211   44.848  939.215   62.745   30.838   0.7272   30.607   1.0250 0.2308979 1.256747 
1 1 1    1    3    3 o   45.680   0.7679  2094.06   66.332  2096.77   81.511  2088.75  114.136   45.745   0.8909   45.614   1.2511 0.1311417 1.535897 
1 1 1    1    3    4 o   44.405   0.6165  1975.01   54.750  2003.96   77.467  1946.12   77.389   44.731   0.8659   44.079   0.8778 0.6512222 1.233051 
1 1 1    1    3    5 o   16.397   0.4310  269.048   14.135  271.964   19.960  266.114   20.019   16.486   0.6053   16.308   0.6138 0.1784191 0.8620754 
1 1 1    1    3    6 o   35.716   0.6405  1288.02   39.038  1298.31   44.851  1255.87   79.284   36.023   0.6225   35.408   1.1196 0.6142159 1.281011 
1 1 1    1    3    7 o   37.487   0.6458  1407.20   41.583  1407.73   47.827  1405.57   84.171   37.511   0.6375   37.463   1.1234 0.4769516E-01 1.291669 
1 1 1    1    3    8 o   49.965   0.7708  2519.71   66.061  2538.67   76.073  2461.57  133.216   50.369   0.7552   49.562   1.3439 0.8062477 1.541562 
1 1 1    1    3    9 o  112.549   1.4722 12773.45  285.929 12811.01  329.915 12660.09  573.153  113.036   1.4593  112.063   2.5573 0.9735107 2.944377 
1 1 1    1    3   10 o   37.312   0.6701  1436.23   42.280  1475.37   48.630  1315.03   85.577   38.399   0.6332   36.225   1.1812 2.173523 1.340204 
1 1 1    1    3   11 o   57.709   0.8536  3366.75   84.512  3391.38   97.338  3291.33  170.333   58.190   0.8364   57.228   1.4882 0.9616013 1.707112 
1 1 1    1    3   12 o   61.275   0.9275  3752.75  107.028  3709.84  130.592  3840.53  186.789   60.798   1.0740   61.751   1.5124 -0.9522362 1.854968 
1 1 1    1    3   13 o   25.500   0.4735  651.462   24.142  661.790   34.013  640.976   34.272   25.704   0.6616   25.296   0.6774 0.4084473 0.9469307 
1 1 1    1    3   14 o   16.309   0.4389  266.650   14.297  281.845   20.181  251.341   20.257   16.777   0.6015   15.842   0.6394 0.9352646 0.8778005 
1 1 1    1    3   15 o   50.942   0.6676  2603.23   68.005  2650.11   95.972  2555.96   96.377   51.404   0.9335   50.479   0.9546 0.9247856 1.335191 
1 1 1    1    3   16 o   12.131   0.4530  147.610   10.964  135.639   15.517  159.544   15.493   11.638   0.6666   12.623   0.6137 -0.9853220 0.9060732 
1 1 1    1    3   17 o   22.345   0.4605  499.849   20.570  480.898   29.004  519.027   29.178   21.918   0.6616   22.771   0.6407 -0.8530769 0.9209918 
1 1 1    1    3   18 o  129.466   1.4485 16892.57  375.010 17239.74  530.151 16544.88  530.539  130.808   2.0264  128.124   2.0704 2.684280 2.897090 
1 1 1    1    3   19 o   56.932   0.8912  3261.79   95.287  3214.98  165.695  3284.91  116.473   56.599   1.4638   57.264   1.0170 -0.6653748 1.782372 
1 1 1    1    3   20 o   29.362   0.6113  849.100   33.966  905.784   59.284  821.400   41.443   30.075   0.9856   28.649   0.7233 1.425676 1.222526 
1 1 1    1    3   21 o   49.351   0.9355  2441.74   92.336  2443.55  130.311  2439.92  130.856   49.369   1.3198   49.332   1.3263 0.3723526E-01 1.871046 
1 1 1    1    3   22 o   50.642   0.9400  2569.75   95.183  2500.41  133.023  2642.51  136.253   49.942   1.3318   51.342   1.3269 -1.399925 1.879987 
1 1 1    1    3   23 o   56.713   1.0231  3230.28  115.938  3328.85  162.287  3127.53  165.687   57.602   1.4087   55.823   1.4840 1.778954 2.046154 
1 1 1    1    3   24 o  101.034   1.6288 10302.71  329.119 10241.82  465.442 10363.60  465.447  100.733   2.3103  101.336   2.2966 -0.6026535 3.257535 
1 1 1    1    3   25 o   59.274   0.9056  3513.47  101.642  3491.19  124.844  3557.28  175.045   59.025   1.0575   59.524   1.4704 -0.4985962 1.811199 
1 1 1    1    3   26 f   72.013   1.0550  5203.56  143.570  5188.32  176.137  5233.72  247.827   71.913   1.2247   72.113   1.7183 -0.2004471 2.110071 
1 1 1    1    3   27 o   63.132   0.7821  3997.72   98.750  4033.96  139.648  3961.48  139.660   63.419   1.1010   62.845   1.1111 0.5740280 1.564232 
1 1 1    1    3   28 o   18.043   0.5196  325.409   18.732  341.923   27.181  310.470   25.852   18.478   0.7355   17.608   0.7341 0.8703289 1.039185 
1 1 1    1    3   29 o   31.611   0.5422  1001.93   34.258  1037.61   48.317  965.865   48.581   32.178   0.7508   31.043   0.7825 1.135290 1.084413 
1 1 1    1    3   30 o   12.176   0.6065  149.152   14.726  138.390   21.072  159.427   20.589   11.744   0.8972   12.609   0.8165 -0.8647366 1.213053 
1 1 1    1    3   31 o   19.352   0.5182  375.491   20.051  385.940   28.517  365.273   28.199   19.618   0.7268   19.085   0.7388 0.5333557 1.036337 
1 1 1    1    3   32 o   13.741   0.5640  189.747   15.473  202.682   21.897  176.848   21.866   14.211   0.7704   13.271   0.8238 0.9399719 1.127943 
1 1 1    1    3   33 o   10.743   0.6417  117.436   13.439   86.379   18.776  150.059   19.244   9.2621   1.0136   12.224   0.7871 -2.962361 1.283343 
1 1 1    1    3   34 o   41.738   0.7420  1770.03   58.436  1711.39  100.102  1800.34   71.973   41.154   1.2162   42.322   0.8503 -1.168140 1.483954 
1 1 1    1    3   35 o   20.111   0.6175  405.315   23.633  412.635   40.314  401.482   29.172   20.229   0.9964   19.992   0.7296 0.2367077 1.234975 
1 1 1    1    3   36 o   12.620   0.5938  160.537   14.874  136.240   20.793  185.999   21.286   11.635   0.8936   13.605   0.7823 -1.969853 1.187647 
1 1 1    1    3   37 o   25.726   0.5213  665.445   26.822  658.821   37.800  672.162   38.065   25.597   0.7384   25.855   0.7361 -0.2583027 1.042621 
1 1 1    1    3   38 o   19.202   0.5241  371.005   20.100  346.167   28.238  396.513   28.617   18.547   0.7612   19.857   0.7206 -1.309427 1.048198 
1 1 1    1    3   39 o   17.033   0.5386  292.067   18.330  309.250   26.079  275.290   25.770   17.531   0.7438   16.535   0.7792 0.9955406 1.077243 
1 1 1    1    3   40 o   7.8801   1.2040   65.411   18.375   79.590   27.819   54.437   24.474   8.6450   1.6694   7.1151   1.7354 1.529869 2.407982 
1 1 1    1    3   41 o   7.4250   1.1204   56.284   15.101   66.306   27.611   52.007   18.038   7.8298   1.8008   7.0201   1.3335 0.8097386 2.240747 
1 1 1    1    3   42 o   6.4363   1.2920   43.217   18.469   22.938   25.682   64.941   26.580   5.1336   1.8945   7.7391   1.7574 -2.605506 2.584066 
1 1 1    1    3   43 o   11.168   0.9455  127.706   21.053  115.115   28.721  142.329   30.952   10.571   1.3586   11.765   1.3155 -1.194070 1.891064 
1 1 1    1    3   44 o   3.7748   1.6322  -0.8336   22.599  -0.8336   22.599   0.0000   0.0000   3.7748   1.6322  ?   ?       ?      ? 
1 1 1    1    3   45 o   25.228   0.6377  642.052   30.679  627.321   37.856  670.242   52.367   24.879   0.7608   25.578   1.0237 -0.6991348 1.275433 
1 1 1    1    3   46 o   18.077   0.6683  333.295   22.923  330.646   28.239  338.412   39.251   18.038   0.7828   18.116   1.0833 -0.7833862E-01 1.336556 
1 1 1    1    3   47 o   6.4460   1.0169   46.090   12.830   38.034   18.298   53.880   17.994   5.8440   1.5429   7.0479   1.3252 -1.203939 2.033831 
1 1 1    1    3   48 o   3.1060   0.9477  -2.5900   11.131   7.5742   16.180 -11.7235   15.338   3.5897   1.4526   2.6222   1.2177 0.9674551 1.895439 
1 1 1    1    3   49 f   5.6705   1.0540   36.515   12.116   35.176   17.278   37.810   16.995   5.5626   1.5130   5.7783   1.4678 -0.2156687 2.107958 
1 1 1    1    3   50 o   8.4199   0.7893   76.139   13.205   85.364   18.649   66.865   18.699   8.9700   1.0395   7.8699   1.1880 1.100103 1.578605 
1 1 1    1    3   51 o   10.234   0.6680  110.622   13.669  107.229   19.182  114.122   19.483   10.070   0.9524   10.398   0.9369 -0.3277493 1.335994 
1 1 1    1    3   52 o   10.181   0.6929  111.192   14.089  113.205   20.556  109.410   19.349   10.252   1.0025   10.111   0.9568 0.1410236 1.385846 
1 1 1    1    3   53 o   2.6089   0.8589  -9.2524   10.836  -6.2282   16.147 -11.7304   14.617   2.7752   1.2746   2.4426   1.1516 0.3325853 1.717769 
1 1 1    1    4    0 o   70.405   1.1951  4995.41  168.106  5098.98  234.024  4884.99  241.633   71.173   1.6441   69.638   1.7349 1.535423 2.390169 
1 1 1    1    4    1 o   28.512   0.6977  820.131   39.512  908.097   55.038  726.580   56.758   30.105   0.9141   26.920   1.0542 3.185125 1.395323 
1 1 1    1    4    2 o   88.290   1.2550  7834.77  209.344  7807.21  256.769  7889.40  361.541   88.156   1.4563   88.424   2.0444 -0.2671127 2.510047 
1 1 1    1    4    3 o   26.173   0.5779  678.898   28.884  663.010   35.668  709.168   49.232   25.737   0.6929   26.609   0.9251 -0.8713589 1.155844 
1 1 1    1    4    4 o   28.074   0.5622  769.431   27.155  751.441   31.083  827.424   55.808   27.405   0.5671   28.743   0.9708 -1.337841 1.124308 
1 1 1    1    4    5 o   23.063   0.5622  549.599   21.690  564.735   24.834  500.918   44.536   23.760   0.5226   22.366   0.9956 1.393492 1.124420 
1 1 1    1    4    6 o   30.984   0.5805  938.734   30.994  918.192   35.513  1004.39   63.488   30.295   0.5861   31.673   1.0022 -1.377655 1.161038 
1 1 1    1    4    7 o   80.211   1.1105  6518.70  152.792  6583.06  176.074  6322.48  307.451   81.081   1.0858   79.342   1.9375 1.738800 2.221004 
1 1 1    1    4    8 o   72.341   0.9973  5228.71  124.612  5211.96  143.595  5279.78  250.771   72.151   0.9951   72.532   1.7287 -0.3807220 1.994655 
1 1 1    1    4    9 o   51.800   0.7997  2728.71   70.737  2767.44   81.430  2609.60  142.796   52.585   0.7743   51.016   1.3995 1.568943 1.599427 
1 1 1    1    4   10 o   52.055   0.7998  2753.01   71.145  2788.14   81.903  2645.04  143.605   52.773   0.7760   51.337   1.3987 1.436649 1.599502 
1 1 1    1    4   11 o   66.268   0.9608  4483.12  108.835  4549.68  125.396  4279.91  219.116   67.370   0.9307   65.166   1.6812 2.204613 1.921617 
1 1 1    1    4   12 o   10.712   0.5562  117.035   11.018  120.567   13.368  109.555   19.456   10.973   0.6091   10.451   0.9308 0.5221214 1.112404 
1 1 1    1    4   13 o   35.321   0.5378  1250.29   37.992  1243.02   53.490  1257.69   53.972   35.217   0.7594   35.424   0.7618 -0.2069130 1.075666 
1 1 1    1    4   14 o   14.245   0.4373  203.231   12.449  192.217   17.511  214.485   17.701   13.855   0.6320   14.636   0.6047 -0.7814121 0.8746783 
1 1 1    1    4   15 o   39.750   0.5732  1583.83   45.568  1603.50   64.208  1563.88   64.679   40.000   0.8026   39.501   0.8187 0.4990273 1.146494 
1 1 1    1    4   16 o   25.532   0.4746  652.719   24.225  628.888   34.099  677.003   34.422   25.061   0.6803   26.003   0.6619 -0.9419518 0.9491851 
1 1 1    1    4   17 o   36.329   0.5470  1321.83   39.730  1350.70   56.003  1292.58   56.372   36.729   0.7624   35.929   0.7845 0.8001633 1.093921 
1 1 1    1    4   18 o   59.406   0.7429  3536.76   88.239  3624.30  124.581  3448.65  124.996   60.145   1.0357   58.666   1.0653 1.478802 1.485773 
1 1 1    1    4   19 o   18.570   0.5890  354.552   20.134  320.748   35.509  370.571   24.443   17.895   0.9921   19.244   0.6351 -1.348757 1.177996 
1 1 1    1    4   20 o   40.951   0.7166  1666.76   55.364  1717.63   96.476  1641.78   67.604   41.403   1.1651   40.498   0.8347 0.9048576 1.433200 
1 1 1    1    4   21 o   38.457   0.7136  1499.35   51.219  1429.66   89.367  1533.44   62.502   37.773   1.1830   39.141   0.7984 -1.368534 1.427199 
1 1 1    1    4   22 o   32.763   0.7475  1073.81   48.951  1037.02   67.744  1114.02   70.812   32.177   1.0527   33.350   1.0617 -1.172714 1.495069 
1 1 1    1    4   23 o   5.6962   1.0535   34.009   12.162   37.356   16.394   29.914   18.136   5.9828   1.3957   5.4096   1.5785 0.5732450 2.107013 
1 1 1    1    4   24 o   25.618   0.9977  657.422   51.120  657.422   51.120   0.0000   0.0000   25.618   0.9977  ?   ?       ?      ? 
1 1 1    1    4   25 o   89.078   1.2584  7961.10  211.885  7913.63  259.850  8055.29  366.028   88.772   1.4636   89.384   2.0475 -0.6118240 2.516819 
1 1 1    1    4   26 o   55.190   0.8539  3019.78   89.539  2943.89  109.898  3169.63  154.426   54.196   1.0139   56.183   1.3743 -1.986454 1.707842 
1 1 1    1    4   27 o   39.624   0.5865  1573.16   46.463  1532.72   65.788  1613.40   65.630   39.115   0.8410   40.133   0.8176 -1.018223 1.172925 
1 1 1    1    4   28 o   53.283   0.6968  2846.85   74.249  2873.50  105.081  2820.27  104.927   53.533   0.9815   53.034   0.9892 0.4992447 1.393510 
1 1 1    1    4   29 o   12.113   0.6020  147.098   14.581  151.383   20.813  142.967   20.434   12.287   0.8470   11.940   0.8557 0.3467894 1.203976 
1 1 1    1    4   30 o   21.251   0.5128  453.159   21.758  423.826   30.790  482.417   30.751   20.562   0.7487   21.940   0.7008 -1.378582 1.025518 
1 1 1    1    4   31 o   55.775   0.7182  3128.35   80.108  3177.69  113.234  3078.92  113.345   56.218   1.0071   55.332   1.0242 0.8857727 1.436417 
1 1 1    1    4   32 o   20.255   0.5143  411.986   20.812  393.354   29.560  430.300   29.307   19.799   0.7465   20.711   0.7075 -0.9125786 1.028519 
1 1 1    1    4   33 o   28.364   0.5253  807.576   29.789  778.088   42.001  837.422   42.255   27.842   0.7543   28.887   0.7314 -1.045303 1.050656 
1 1 1    1    4   34 o   9.5974   0.6897   94.244   12.938   71.780   18.367  116.372   18.229   8.4356   1.0887   10.759   0.8471 -2.323635 1.379433 
1 1 1    1    4   35 o   12.153   0.5919  148.694   14.367  158.135   20.337  139.289   20.299   12.541   0.8108   11.766   0.8626 0.7752104 1.183889 
1 1 1    1    4   36 o   24.387   0.5180  597.454   25.268  595.843   35.740  599.063   35.728   24.354   0.7337   24.420   0.7315 -0.6605148E-01 1.036096 
1 1 1    1    4   37 o   22.030   0.5182  489.188   22.746  441.001   32.175  537.328   32.159   20.937   0.7684   23.124   0.6954 -2.186285 1.036309 
1 1 1    1    4   38 o   10.497   0.6642  111.294   13.938  108.687   19.843  113.832   19.583   10.374   0.9564   10.620   0.9220 -0.2464209 1.328453 
1 1 1    1    4   39 o   15.005   0.5635  226.785   16.909  224.708   23.955  228.848   23.871   14.936   0.8019   15.074   0.7918 -0.1383476 1.126931 
1 1 1    1    4   40 o   24.045   0.6557  580.148   29.454  595.495   52.216  572.986   35.670   24.234   1.0773   23.857   0.7476 0.3769131 1.311320 
1 1 1    1    4   41 o   21.569   0.6562  462.772   26.518  492.790   47.150  448.884   32.072   22.032   1.0700   21.106   0.7598 0.9258461 1.312344 
1 1 1    1    4   42 o   25.222   0.7538  645.417   37.843  563.083   52.156  736.956   54.994   23.510   1.1092   26.934   1.0209 -3.423904 1.507545 
1 1 1    1    4   43 o   13.519   0.8563  186.137   22.934  153.314   31.257  224.414   33.754   12.216   1.2793   14.821   1.1387 -2.604647 1.712670 
1 1 1    1    4   44 o   16.548   0.7995  281.114   26.373  288.954   36.194  272.241   38.506   16.813   1.0764   16.283   1.1824 0.5299644 1.598955 
1 1 1    1    4   45 o   5.5923   1.2080   32.547   14.388   27.980   18.103   40.383   23.710   5.1250   1.5955   6.0596   1.8144 -0.9345965 2.416097 
1 1 1    1    4   46 o   8.5285   1.0392   85.386   15.764  101.797   19.796   56.939   26.063   9.9567   0.9941   7.1002   1.8253 2.856557 2.078449 
1 1 1    1    4   47 o   17.504   0.5509  312.655   19.264  299.303   27.431  325.650   27.061   17.125   0.8009   17.882   0.7567 -0.7572021 1.101792 
1 1 1    1    4   48 o   21.955   0.5338  492.170   23.439  491.418   33.217  492.916   33.078   21.937   0.7571   21.973   0.7527 -0.3605843E-01 1.067585 
1 1 1    1    4   49 o   4.4218   1.0904   20.427   11.856   21.613   16.757   19.239   16.776   4.5064   1.5437   4.3372   1.5404 0.1692300 2.180819 
1 1 1    1    4   50 o   6.1468   0.9556   42.934   11.758   54.284   16.581   31.454   16.675   7.0971   1.1681   5.1966   1.5128 1.900561 1.911284 
1 1 1    1    4   51 o   3.6367   1.0146   10.653   11.027   6.1415   15.805   14.932   15.391   3.3798   1.4085   3.8936   1.4607 -0.5137925 2.029185 
1 1 1    1    4   52 o   9.3939   0.7307   95.210   13.667  108.167   19.916   83.680   18.789   10.023   0.9935   8.7648   1.0718 1.258225 1.461485 
1 1 1    1    4   53 o   4.6510   1.0076   23.848   11.636   43.983   17.174   6.7598   15.821   5.9795   1.4509   3.3225   1.3986 2.656918 2.015224 
1 1 1    1    5    0 o   57.167   1.0036  3280.13  114.621  3293.93  158.702  3265.08  165.724   57.298   1.3849   57.037   1.4528 0.2608719 2.007106 
1 1 1    1    5    1 o   58.810   0.8998  3472.03   99.375  3479.90  121.307  3455.97  173.277   58.939   1.0291   58.681   1.4764 0.2575417 1.799686 
1 1 1    1    5    2 o   37.092   0.6328  1376.70   46.946  1376.70   46.946   0.0000   0.0000   37.092   0.6328  ?   ?       ?      ? 
1 1 1    1    5    3 o   38.109   0.6458  1453.13   49.219  1453.13   49.219   0.0000   0.0000   38.109   0.6458  ?   ?       ?      ? 
1 1 1    1    5    4 o   79.496   1.0770  6300.63  147.907  6264.07  170.356  6412.57  298.097   79.088   1.0770   79.903   1.8654 -0.8153000 2.153948 
1 1 1    1    5    5 o   74.938   1.0291  5606.38  133.004  5583.86  153.131  5675.56  268.384   74.679   1.0253   75.196   1.7846 -0.5168762 2.058106 
1 1 1    1    5    6 o   84.158   1.1449  7134.18  165.699  7163.40  190.895  7044.89  333.703   84.575   1.1286   83.742   1.9925 0.8328629 2.289870 
1 1 1    1    5    7 o   85.274   1.1394  7242.41  168.029  7191.50  193.580  7397.96  338.394   84.736   1.1422   85.811   1.9717 -1.074867 2.278700 
1 1 1    1    5    8 o   47.031   0.7443  2227.25   59.841  2238.57   68.759  2191.91  121.498   47.297   0.7269   46.766   1.2990 0.5313759 1.488554 
1 1 1    1    5    9 o   32.305   0.6035  1043.66   33.337  1042.54   38.249  1047.21   67.999   32.279   0.5925   32.330   1.0516 -0.5167007E-01 1.207043 
1 1 1    1    5   10 o   40.673   0.6716  1648.11   46.967  1638.75   53.972  1677.30   95.330   40.459   0.6670   40.887   1.1658 -0.4273071 1.343111 
1 1 1    1    5   11 f   27.914   0.5754  785.065   27.359  788.940   31.384  772.795   55.842   28.074   0.5589   27.754   1.0060 0.3199463 1.150868 
1 1 1    1    5   12 o   59.745   0.8647  3577.11   89.054  3564.92  102.540  3614.54  179.641   59.623   0.8599   59.866   1.5004 -0.2428474 1.729303 
1 1 1    1    5   13 o   10.999   0.5430  119.420   11.252  115.967   13.676  126.655   19.794   10.761   0.6355   11.238   0.8807 -0.4771357 1.086000 
1 1 1    1    5   14 o   53.318   0.6856  2851.63   73.106  2801.23  103.002  2902.80  103.778   52.842   0.9746   53.793   0.9646 -0.9512062 1.371246 
1 1 1    1    5   15 o   32.838   0.5207  1080.87   34.178  1114.89   48.109  1046.20   48.564   33.361   0.7210   32.315   0.7514 1.046379 1.041409 
1 1 1    1    5   16 o   33.108   0.5242  1097.64   34.706  1096.42   48.860  1098.88   49.308   33.090   0.7383   33.126   0.7442 -0.3673553E-01 1.048321 
1 1 1    1    5   17 o   34.309   0.5337  1180.18   36.553  1253.47   51.472  1105.60   51.918   35.386   0.7273   33.231   0.7812 2.155350 1.067317 
1 1 1    1    5   18 o   39.849   0.5750  1590.14   45.797  1522.20   64.587  1658.83   64.947   38.992   0.8282   40.706   0.7978 -1.714046 1.149922 
1 1 1    1    5   19 o   56.939   0.8837  3245.24   94.815  3263.20  164.622  3236.32  115.984   57.034   1.4432   56.844   1.0202 0.1901703 1.767381 
1 1 1    1    5   20 o   59.309   0.9002  3491.58  100.997  3631.19  175.418  3422.34  123.525   60.165   1.4578   58.453   1.0566 1.712456 1.800461 
1 1 1    1    5   21 o   32.088   0.6396  1019.87   38.716  1063.53   67.666  998.621   47.206   32.587   1.0382   31.589   0.7472 0.9985828 1.279153 
1 1 1    1    5   22 o   90.951   1.4899  8330.31  270.950  8459.38  381.299  8198.65  385.091   91.671   2.0797   90.231   2.1339 1.439552 2.979743 
1 1 1    1    5   23 o   54.948   0.9960  3028.45  109.433  2961.98  152.989  3098.09  156.597   54.331   1.4079   55.565   1.4091 -1.234146 1.991981 
1 1 1    1    5   24 o   43.919   0.8860  1945.03   77.329  2160.70  108.212  1719.96  110.546   46.429   1.1653   41.409   1.3348 5.020245 1.771943 
1 1 1    1    5   25 o   53.171   0.8436  2842.07   84.737  2855.61  104.119  2815.50  145.827   53.385   0.9752   52.957   1.3769 0.4283867 1.687214 
1 1 1    1    5   26 o   21.838   0.5965  475.325   25.242  468.434   31.850  486.963   41.390   21.630   0.7363   22.045   0.9387 -0.4152031 1.193025 
1 1 1    1    5   27 o   59.456   0.9079  3536.58  102.207  3508.58  125.499  3591.73  176.129   59.148   1.0609   59.765   1.4735 -0.6167870 1.815702 
1 1 1    1    5   28 o   21.625   0.5091  468.418   22.010  487.170   31.266  449.997   30.990   22.055   0.7088   21.196   0.7310 0.8591900 1.018262 
1 1 1    1    5   29 o   30.649   0.5354  941.531   32.817  959.424   46.474  923.736   46.348   30.940   0.7510   30.358   0.7634 0.5820160 1.070866 
1 1 1    1    5   30 o   33.135   0.5481  1101.58   36.286  1044.38   51.250  1159.07   51.383   32.270   0.7941   34.001   0.7556 -1.730358 1.096136 
1 1 1    1    5   31 o   18.757   0.5126  352.928   19.218  338.046   27.106  367.971   27.251   18.358   0.7383   19.155   0.7113 -0.7974205 1.025175 
1 1 1    1    5   32 o   24.056   0.5114  580.800   24.594  561.500   34.797  600.066   34.766   23.655   0.7355   24.456   0.7108 -0.8016758 1.022838 
1 1 1    1    5   33 o   16.078   0.5342  259.742   17.135  238.096   24.140  281.725   24.327   15.399   0.7838   16.756   0.7259 -1.356359 1.068318 
1 1 1    1    5   34 o   11.800   0.6042  140.229   14.234  135.275   20.499  144.843   19.782   11.596   0.8839   12.004   0.8240 -0.4077845 1.208371 
1 1 1    1    5   35 o   24.613   0.5191  608.887   25.512  567.501   35.973  650.764   36.186   23.767   0.7568   25.458   0.7107 -1.690838 1.038168 
1 1 1    1    5   36 o   9.0359   0.7171   82.413   12.957   82.472   18.527   82.356   18.126   9.0382   1.0250   9.0336   1.0032 0.4571915E-02 1.434228 
1 1 1    1    5   37 o   4.3756   1.0365   17.768   11.185   8.5791   16.280   25.984   15.394   3.7589   1.4781   4.9924   1.4536 -1.233568 2.073041 
1 1 1    1    5   38 o   12.631   0.5961  161.179   15.020  152.002   21.577  169.807   20.921   12.277   0.8788   12.985   0.8056 -0.7078524 1.192143 
1 1 1    1    5   39 o   3.7524   1.0967   5.2273   12.736   2.1594   22.622   6.6509   15.410   3.9409   1.6664   3.5639   1.4262 0.3769250 2.193331 
1 1 1    1    5   40 o   10.589   0.7893  103.328   15.889  153.086   28.300   80.425   19.200   12.273   1.1530   8.9044   1.0781 3.368186 1.578517 
1 1 1    1    5   41 o   18.272   0.6695  339.118   22.775  334.338   40.216  341.375   27.633   18.136   1.1087   18.407   0.7506 -0.2708015 1.338905 
1 1 1    1    5   42 o   12.510   0.8807  159.479   21.960  142.441   30.008  179.122   32.222   11.788   1.2728   13.233   1.2175 -1.444741 1.761377 
1 1 1    1    5   43 o   6.7734   1.2878   50.740   18.359   64.539   25.090   34.837   26.935   7.7155   1.6741   5.8313   1.9574 1.884120 2.575637 
1 1 1    1    5   44 o   13.568   0.8409  187.108   22.651  159.122   30.424  221.916   33.930   12.431   1.2237   14.704   1.1537 -2.272916 1.681807 
1 1 1    1    5   45 o   5.5354   1.1454   34.680   14.414   46.032   18.193   15.536   23.625   6.5076   1.4363   4.5631   1.7846 1.944527 2.290812 
1 1 1    1    5   46 o   4.3461   1.1859   13.748   14.071   9.6700   17.432   21.373   23.836   3.8359   1.5227   4.8563   1.8185 -1.020399 2.371875 
1 1 1    1    5   47 f   11.704   0.6483  141.109   15.029  117.663   20.997  165.740   21.520   10.681   0.9829   12.727   0.8455 -2.046177 1.296527 
1 1 1    1    5   48 o   7.9430   0.8329   66.455   13.210   70.652   18.696   62.271   18.667   8.2064   1.1391   7.6795   1.2154 0.5269303 1.665721 
1 1 1    1    5   49 o   16.809   0.5504  290.446   18.495  302.661   26.312  278.517   26.002   17.166   0.7664   16.453   0.7902 0.7125759 1.100814 
1 1 1    1    5   50 o   5.6259   0.9644   36.486   11.857   17.174   17.093   54.397   16.461   4.1454   1.5424   7.1063   1.1582 -2.960886 1.928879 
1 1 1    1    5   51 o   7.4357   0.8515   61.468   12.279   69.120   17.343   53.779   17.386   8.0058   1.0832   6.8656   1.3141 1.140193 1.702947 
1 1 1    1    5   52 o   10.944   0.6723  128.314   14.707  130.113   21.233  126.656   20.389   11.007   0.9645   10.881   0.9369 0.1260319 1.344657 
1 1 1    1    6    0 o   50.267   0.9019  2529.37   90.674  2529.37   90.674   0.0000   0.0000   50.267   0.9019  ?   ?       ?      ? 
1 1 1    1    6    1 o   79.766   1.0751  6371.63  171.513  6371.63  171.513   0.0000   0.0000   79.766   1.0751  ?   ?       ?      ? 
1 1 1    1    6    2 o   5.2405   0.4797   27.471   5.0275   27.471   5.0275   0.0000   0.0000   5.2405   0.4797  ?   ?       ?      ? 
1 1 1    1    6    3 o   60.476   0.8686  3660.57  105.058  3660.57  105.058   0.0000   0.0000   60.476   0.8686  ?   ?       ?      ? 
1 1 1    1    6    4 o   32.659   0.5806  1019.16   32.919  973.835   37.676  1165.43   67.682   31.200   0.6038   34.119   0.9919 -2.919302 1.161179 
1 1 1    1    6    5 o   20.592   0.5132  412.490   18.086  401.988   20.640  447.229   37.538   20.047   0.5148   21.138   0.8879 -1.091520 1.026371 
1 1 1    1    6    6 o   28.584   0.5528  785.934   27.275  756.836   31.177  880.859   56.311   27.505   0.5667   29.663   0.9492 -2.157637 1.105501 
1 1 1    1    6    7 o   42.818   0.7079  1849.83   51.585  1862.65   59.178  1809.29  105.264   43.145   0.6858   42.491   1.2387 0.6532326 1.415838 
1 1 1    1    6    8 o   45.969   0.6970  2047.23   55.649  1980.55   63.868  2257.48  113.401   44.484   0.7179   47.455   1.1948 -2.971226 1.393904 
1 1 1    1    6    9 o   38.933   0.6718  1528.69   44.508  1537.55   51.043  1500.59   90.911   39.192   0.6512   38.674   1.1754 0.5180206 1.343693 
1 1 1    1    6   10 f   21.351   0.5374  460.900   19.365  464.633   22.141  448.754   39.938   21.547   0.5138   21.155   0.9440 0.3919716 1.074732 
1 1 1    1    6   11 o   67.160   0.9673  4593.87  111.121  4644.04  127.957  4439.96  224.119   68.036   0.9404   66.284   1.6906 1.752174 1.934526 
1 1 1    1    6   12 o   8.6290   0.5140   70.737   7.7425   67.017   8.8721   82.618   15.856   8.1818   0.5422   9.0761   0.8735 -0.8943653 1.028089 
1 1 1    1    6   13 o   34.064   0.6483  1153.39   41.392  1134.58   50.214  1193.26   73.114   33.651   0.7461   34.477   1.0603 -0.8257179 1.296513 
1 1 1    1    6   14 o   15.985   0.4412  256.711   14.041  283.794   19.811  229.382   19.902   16.836   0.5884   15.134   0.6575 1.702057 0.8823102 
1 1 1    1    6   15 o   23.394   0.4664  548.531   21.796  575.439   30.682  521.119   30.968   23.974   0.6399   22.813   0.6787 1.161293 0.9328256 
1 1 1    1    6   16 o   18.760   0.4508  352.331   16.911  357.151   23.773  347.393   24.059   18.890   0.6292   18.630   0.6457 0.2602596 0.9016079 
1 1 1    1    6   17 f   15.853   0.4480  251.562   14.201  257.575   20.032  245.487   20.134   16.044   0.6243   15.662   0.6427 0.3813038 0.8960388 
1 1 1    1    6   18 o   66.923   1.0097  4525.67  126.847  4400.22  219.965  4588.18  155.264   66.184   1.6618   67.663   1.1473 -1.478928 2.019374 
1 1 1    1    6   19 o   51.702   0.8343  2691.39   81.054  2640.90  140.639  2716.50   99.183   51.319   1.3702   52.085   0.9521 -0.7663918 1.668562 
1 1 1    1    6   20 o   30.948   0.6638  989.612   37.912  876.990   66.154  1044.69   46.263   29.587   1.1180   32.310   0.7159 -2.722578 1.327553 
1 1 1    1    6   21 o   47.221   0.7599  2202.49   68.432  2334.96  117.345  2134.23   84.240   48.271   1.2155   46.171   0.9123 2.100574 1.519749 
1 1 1    1    6   22 o   44.294   0.8695  1966.72   76.989  1964.05  107.260  1969.56  110.573   44.264   1.2116   44.323   1.2473 -0.5879593E-01 1.738902 
1 1 1    1    6   23 o   94.572   1.5425  9018.93  291.724  9074.54  410.729  8962.31  414.415   94.872   2.1646   94.272   2.1980 0.6004105 3.084934 
1 1 1    1    6   24 o   55.830   0.8726  3102.19   91.791  3056.94  111.954  3195.02  160.333   55.238   1.0134   56.422   1.4208 -1.183334 1.745200 
1 1 1    1    6   25 o   40.882   0.7173  1675.90   55.577  1677.77   68.452  1672.29   95.202   40.930   0.8362   40.834   1.1657 0.9605789E-01 1.434644 
1 1 1    1    6   26 o   14.982   0.6348  229.681   18.354  245.751   23.576  204.958   29.242   15.666   0.7525   14.298   1.0225 1.367336 1.269566 
1 1 1    1    6   27 o   33.626   0.6487  1107.27   41.733  1049.03   51.349  1220.58   71.628   32.362   0.7934   34.889   1.0265 -2.526970 1.297346 
1 1 1    1    6   28 o   27.213   0.5187  741.972   28.195  789.774   40.166  695.535   39.589   28.078   0.7153   26.347   0.7513 1.730806 1.037322 
1 1 1    1    6   29 o   7.8032   0.7751   61.577   11.933   58.639   18.203   63.792   15.802   7.6355   1.1920   7.9710   0.9912 -0.3355165 1.550280 
1 1 1    1    6   30 o   41.091   0.5987  1694.51   49.192  1647.03   69.448  1742.32   69.689   40.511   0.8571   41.670   0.8362 -1.158970 1.197465 
1 1 1    1    6   31 o   25.963   0.5140  676.654   26.661  642.007   37.742  711.162   37.666   25.297   0.7460   26.629   0.7072 -1.331963 1.027946 
1 1 1    1    6   32 o   14.429   0.5501  208.893   15.832  188.739   22.049  230.342   22.747   13.709   0.8042   15.149   0.7508 -1.439866 1.100200 
1 1 1    1    6   33 o   10.226   0.6443  105.466   13.138   98.285   18.851  112.249   18.321   9.8840   0.9536   10.568   0.8668 -0.6843567 1.288664 
1 1 1    1    6   34 o   43.715   0.6196  1922.95   54.175  1921.43   76.581  1924.48   76.648   43.698   0.8763   43.733   0.8763 -0.3460693E-01 1.239256 
1 1 1    1    6   35 o   10.624   0.6434  113.546   13.667  115.894   19.602  111.324   19.067   10.731   0.9134   10.518   0.9064 0.2132053 1.286780 
1 1 1    1    6   36 o   18.953   0.5219  361.417   19.764  347.632   28.133  374.848   27.770   18.593   0.7566   19.312   0.7190 -0.7193184 1.043712 
1 1 1    1    6   37 o   15.157   0.5559  231.229   16.849  236.491   23.863  225.997   23.793   15.330   0.7783   14.984   0.7939 0.3459129 1.111816 
1 1 1    1    6   38 f   17.625   0.5359  312.626   18.889  310.690   26.704  314.565   26.723   17.570   0.7599   17.680   0.7557 -0.1098270 1.071724 
1 1 1    1    6   39 f   19.425   0.6585  376.553   23.875  393.847   42.599  368.633   28.828   19.713   1.0805   19.137   0.7532 0.5757713 1.317092 
1 1 1    1    6   40 o   9.0823   0.9279   74.427   15.421  121.992   28.698   55.115   18.286   10.925   1.3134   7.2397   1.3112 3.685180 1.855853 
1 1 1    1    6   41 o   18.213   0.6829  336.657   22.936  334.074   41.280  337.811   27.586   18.117   1.1392   18.309   0.7534 -0.1912785 1.365796 
1 1 1    1    6   42 o   4.0206   1.1188   10.229   13.325   1.6148   21.669   15.466   16.896   3.8176   1.6234   4.2237   1.5400 -0.4060123 2.237621 
1 1 1    1    6   43 o   11.466   0.9344  134.921   21.319  117.017   29.221  155.295   31.171   10.643   1.3728   12.290   1.2682 -1.646662 1.868894 
1 1 1    1    6   44 o   6.8559   1.1752   48.066   15.264   40.181   18.589   64.392   26.748   6.0769   1.5303   7.6348   1.7838 -1.557940 2.350332 
1 1 1    1    6   45 o   18.388   0.6567  340.551   23.080  329.381   28.498  361.844   39.346   18.009   0.7912   18.767   1.0482 -0.7582169 1.313334 
1 1 1    1    6   46 o   13.833   0.7069  191.437   18.710  178.911   22.988  216.021   32.204   13.230   0.8688   14.436   1.1154 -1.206214 1.413833 
1 1 1    1    6   47 o   13.056   0.7250  169.798   18.237  153.307   22.505  201.345   31.126   12.210   0.9216   13.902   1.1195 -1.692153 1.449986 
1 1 1    1    6   48 o   12.182   0.6283  153.053   15.300  148.097   21.694  157.958   21.581   11.979   0.9055   12.386   0.8712 -0.4066830 1.256595 
1 1 1    1    6   49 o   4.6558   1.0658   23.602   11.647   16.029   16.398   31.311   16.545   4.0802   1.5122   5.2314   1.5023 -1.151135 2.131574 
1 1 1    1    6   50 o   6.5424   0.9304   48.325   11.749   45.613   16.349   51.222   16.897   6.3392   1.3318   6.7455   1.2996 -0.4062605 1.860835 
1 1 1    1    6   51 o   7.2730   0.8829   59.013   12.575   62.298   18.572   56.232   17.088   7.5015   1.2379   7.0444   1.2591 0.4571548 1.765710 
1 1 1    1    6   52 o   5.9735   0.9330   39.545   12.400   75.363   18.837   12.152   16.473   8.2509   1.1415   3.6961   1.4761 4.554731 1.866002 
1 1 1    1    7    0 o   43.707   0.6953  1917.58   57.707  1928.89   71.304  1896.14   98.243   43.902   0.8121   43.513   1.1289 0.3897667 1.390646 
1 1 1    1    7    1 o   69.034   0.9476  4770.64  130.835  4770.64  130.835   0.0000   0.0000   69.034   0.9476  ?   ?       ?      ? 
1 1 1    1    7    2 o   50.308   0.7555  2532.61   76.016  2532.61   76.016   0.0000   0.0000   50.308   0.7555  ?   ?       ?      ? 
1 1 1    1    7    3 o   60.848   0.8685  3705.82  105.693  3705.82  105.693   0.0000   0.0000   60.848   0.8685  ?   ?       ?      ? 
1 1 1    1    7    4 o  104.922   1.3756 11034.34  288.669 11034.34  288.669   0.0000   0.0000  104.922   1.3756  ?   ?       ?      ? 
1 1 1    1    7    5 o   51.796   0.7749  2651.23   69.124  2617.36   79.352  2757.79  140.754   51.140   0.7758   52.453   1.3417 -1.312813 1.549880 
1 1 1    1    7    6 o   27.285   0.5762  748.447   26.529  751.279   30.294  739.134   54.943   27.403   0.5527   27.166   1.0112 0.2369022 1.152449 
1 1 1    1    7    7 o   40.249   0.6822  1628.86   46.694  1634.31   53.501  1611.42   95.657   40.410   0.6620   40.088   1.1931 0.3215675 1.364421 
1 1 1    1    7    8 o   28.772   0.6312  842.255   33.457  863.347   40.410  796.291   59.654   29.365   0.6881   28.178   1.0585 1.186722 1.262486 
1 1 1    1    7    9 o   48.177   0.7570  2338.35   62.253  2346.65   71.463  2312.26  126.776   48.400   0.7382   47.954   1.3219 0.4468575 1.514039 
1 1 1    1    7   10 o   24.537   0.5777  596.713   26.424  585.040   31.874  622.368   47.253   24.168   0.6594   24.906   0.9486 -0.7377815 1.155305 
1 1 1    1    7   11 o   40.021   0.6816  1616.57   46.470  1625.03   53.319  1589.83   94.776   40.278   0.6619   39.764   1.1917 0.5136528 1.363204 
1 1 1    1    7   12 o   81.431   1.1299  6757.32  157.628  6822.50  181.599  6558.13  317.434   82.424   1.1016   80.438   1.9732 1.986160 2.259846 
1 1 1    1    7   13 o   30.367   0.6284  926.357   35.512  929.444   43.005  919.740   62.960   30.461   0.7059   30.272   1.0399 0.1891994 1.256863 
1 1 1    1    7   14 o   48.938   0.8124  2423.90   74.114  2458.71   90.163  2351.37  130.141   49.521   0.9103   48.354   1.3457 1.167164 1.624703 
1 1 1    1    7   15 o   35.556   0.5411  1266.03   38.477  1273.05   54.088  1258.84   54.748   35.656   0.7585   35.455   0.7721 0.2004089 1.082297 
1 1 1    1    7   16 o   40.836   0.5841  1670.89   47.670  1734.32   67.099  1606.24   67.737   41.620   0.8061   40.051   0.8456 1.568745 1.168279 
1 1 1    1    7   17 o   28.311   0.4927  802.127   27.892  779.198   39.249  825.521   39.645   27.902   0.7033   28.720   0.6902 -0.8178520 0.9854143 
1 1 1    1    7   18 o   53.311   0.8287  2802.27   83.832  2991.15  145.522  2708.45  102.560   54.618   1.3322   52.004   0.9861 2.613377 1.657421 
1 1 1    1    7   19 o   63.806   0.9638  4085.14  115.829  4074.04  200.882  4090.67  141.769   63.712   1.5765   63.900   1.1093 -0.1888390 1.927662 
1 1 1    1    7   20 o   10.870   0.6558  122.343   12.940  108.473   23.253  128.565   15.574   10.406   1.1173   11.335   0.6870 -0.9289980 1.311628 
1 1 1    1    7   21 o   51.127   0.8041  2590.89   78.263  2710.15  134.339  2529.61   96.291   51.994   1.2919   50.260   0.9579 1.733215 1.608283 
1 1 1    1    7   22 o   29.490   0.7252  872.239   42.697  891.547   59.074  851.120   61.782   29.834   0.9901   29.146   1.0599 0.6878281 1.450357 
1 1 1    1    7   23 o   65.654   1.1583  4347.81  151.374  4778.01  212.496  3904.58  215.691   68.983   1.5402   62.326   1.7303 6.656239 2.316533 
1 1 1    1    7   24 o   60.461   0.9432  3696.75  106.691  3749.89  130.207  3588.15  186.125   61.167   1.0644   59.756   1.5574 1.410915 1.886337 
1 1 1    1    7   25 o   27.845   0.6195  782.036   32.760  794.204   40.586  759.288   55.493   28.166   0.7205   27.524   1.0081 0.6411686 1.239085 
1 1 1    1    7   26 o   15.671   0.6371  253.394   19.201  278.693   24.795  215.497   30.347   16.682   0.7431   14.660   1.0350 2.022446 1.274192 
1 1 1    1    7   27 o   14.216   0.6510  196.382   17.809  181.412   21.990  224.918   30.360   13.457   0.8171   14.976   1.0136 -1.519484 1.301932 
1 1 1    1    7   28 o   15.800   0.5304  253.094   16.547  211.650   23.795  291.908   23.027   14.530   0.8188   17.070   0.6745 -2.540905 1.060849 
1 1 1    1    7   29 o   11.510   0.5911  133.410   13.553  124.044   19.577  142.031   18.783   11.119   0.8803   11.902   0.7891 -0.7827606 1.182215 
1 1 1    1    7   30 o   14.698   0.5470  217.090   16.046  201.851   22.772  232.117   22.613   14.183   0.8028   15.213   0.7432 -1.029877 1.093964 
1 1 1    1    7   31 o   22.334   0.5091  500.698   22.716  474.670   32.112  526.768   32.138   21.751   0.7382   22.917   0.7012 -1.166279 1.018109 
1 1 1    1    7   32 o   27.913   0.5195  781.956   28.996  762.573   40.867  801.608   41.149   27.564   0.7413   28.262   0.7280 -0.6985321 1.038988 
1 1 1    1    7   33 o   34.296   0.5542  1181.32   38.015  1185.90   53.596  1176.69   53.927   34.364   0.7798   34.229   0.7877 0.1352272 1.108460 
1 1 1    1    7   34 o   25.519   0.5140  654.234   26.228  666.589   36.983  641.732   37.203   25.763   0.7178   25.275   0.7360 0.4876919 1.028031 
1 1 1    1    7   35 f   39.138   0.5870  1540.16   45.945  1528.08   64.908  1552.28   65.044   38.984   0.8325   39.293   0.8277 -0.3085785 1.173927 
1 1 1    1    7   36 o   22.159   0.5116  494.573   22.613  455.631   32.067  533.092   31.893   21.285   0.7533   23.033   0.6923 -1.748487 1.023113 
1 1 1    1    7   37 o   10.831   0.6359  118.391   13.768  114.802   19.540  121.929   19.403   10.667   0.9159   10.996   0.8822 -0.3296824 1.271719 
1 1 1    1    7   38 o   12.443   0.6020  156.058   14.978  152.316   21.035  159.906   21.333   12.291   0.8557   12.595   0.8469 -0.3035965 1.203904 
1 1 1    1    7   39 o   14.426   0.7150  211.689   19.271  207.459   33.754  213.734   23.473   14.287   1.1812   14.564   0.8058 -0.2771769 1.429936 
1 1 1    1    7   40 o   4.2832   1.1328   14.457   13.515  -1.3445   23.689   22.081   16.456   3.8721   1.6726   4.6942   1.5282 -0.8220794 2.265661 
1 1 1    1    7   41 o   20.702   0.6523  445.303   25.260  399.395   43.054  469.402   31.193   19.818   1.0862   21.585   0.7226 -1.767075 1.304602 
1 1 1    1    7   42 o   6.5646   1.0665   52.887   14.600   16.253   25.139   71.531   17.934   4.7478   1.8453   8.3814   1.0699 -3.633648 2.133035 
1 1 1    1    7   43 f   14.571   0.8131  215.454   23.518  181.818   31.798  256.076   34.944   13.314   1.1942   15.829   1.1038 -2.515559 1.626159 
1 1 1    1    7   44 o   11.733   0.7924  128.430   17.523  104.829   20.925  183.833   32.060   10.119   1.0339   13.347   1.2011 -3.227285 1.584789 
1 1 1    1    7   45 o   17.010   0.7816  293.868   26.592  293.868   26.592   0.0000   0.0000   17.010   0.7816  ?   ?       ?      ? 
1 1 1    1    7   46 o   4.8390   1.1840   23.589   13.582   22.443   17.032   25.590   22.508   4.6480   1.5565   5.0300   1.7845 -0.3819122 2.367945 
1 1 1    1    7   47 o   10.843   0.7942  122.829   16.593  123.301   20.905  122.027   27.278   10.933   0.9560   10.753   1.2684 0.1805811 1.588349 
1 1 1    1    7   48 o   10.705   0.6774  119.609   14.368  102.074   20.408  136.839   20.230   9.8913   1.0316   11.519   0.8782 -1.627240 1.354780 
1 1 1    1    7   49 o   5.7796   1.0213   38.638   12.074   27.278   17.153   49.797   16.999   4.8933   1.5571   6.6659   1.3218 -1.772613 2.042504 
1 1 1    1    7   50 o   4.1018   1.0378   16.158   11.417   26.574   16.246   5.9965   16.047   4.7971   1.5143   3.4065   1.4195 1.390632 2.075539 
1 1 1    1    7   51 o   8.2424   0.8126   74.097   13.359   80.113   19.785   69.055   18.112   8.5428   1.1580   7.9421   1.1402 0.6007071 1.625129 
1 1 1    1    7   52 o   2.7812   0.8819  -4.4960   10.615 -15.3895   15.894   4.2747   14.261   2.4637   1.1730   3.0988   1.3173 -0.6350858 1.763866 
1 1 1    1    8    0 o   16.860   0.4507  285.080   14.519  286.668   18.064  282.183   24.404   16.928   0.5335   16.793   0.7266 0.1355801 0.9014648 
1 1 1    1    8    1 o   46.934   0.7148  2204.30   67.099  2204.30   67.099   0.0000   0.0000   46.934   0.7148  ?   ?       ?      ? 
1 1 1    1    8    2 o   47.996   0.7294  2305.24   70.019  2305.24   70.019   0.0000   0.0000   47.996   0.7294  ?   ?       ?      ? 
1 1 1    1    8    3 o   77.437   1.0518  6005.94  162.893  6005.94  162.893   0.0000   0.0000   77.437   1.0518  ?   ?       ?      ? 
1 1 1    1    8    4 o   60.331   0.8648  3644.08  104.349  3644.08  104.349   0.0000   0.0000   60.331   0.8648  ?   ?       ?      ? 
1 1 1    1    8    5 o   47.412   0.5818  2257.42   53.878  2282.40   69.323  2219.30   85.623   47.751   0.7259   47.073   0.9095 0.6779938 1.163638 
1 1 1    1    8    6 o   3.4671   0.5572   12.506   3.8029   9.7320   5.2970   15.456   5.4630   3.0689   0.8390   3.8652   0.7335 -0.7963254 1.114423 
1 1 1    1    8    7 o   50.769   0.6044  2569.38   60.141  2516.52   77.310  2650.38   95.711   50.122   0.7712   51.417   0.9307 -1.295517 1.208740 
1 1 1    1    8    8 o   33.621   0.4844  1133.97   31.777  1140.38   40.759  1124.05   50.743   33.749   0.6039   33.494   0.7575 0.2543831 0.9687347 
1 1 1    1    8    9 o   72.368   0.7914  5255.28  112.160  5229.31  144.452  5294.71  177.983   72.178   1.0007   72.559   1.2265 -0.3813400 1.582897 
1 1 1    1    8   10 o   50.074   0.6156  2552.40   59.765  2684.52   76.850  2350.20   95.067   51.758   0.7424   48.389   0.9823 3.368313 1.231295 
1 1 1    1    8   11 o   35.318   0.6466  1217.41   42.990  1156.36   51.992  1349.35   76.439   33.971   0.7653   36.664   1.0424 -2.693520 1.293156 
1 1 1    1    8   12 o   23.575   0.5753  551.308   25.247  541.672   30.428  572.599   45.232   23.257   0.6542   23.893   0.9466 -0.6358833 1.150613 
1 1 1    1    8   13 o   47.975   0.7439  2294.23   61.292  2279.65   70.386  2339.98  124.662   47.704   0.7377   48.245   1.2920 -0.5405502 1.487771 
1 1 1    1    8   14 o   20.255   0.5608  408.814   21.161  405.240   25.573  416.577   37.687   20.121   0.6355   20.389   0.9242 -0.2682381 1.121604 
1 1 1    1    8   15 o   41.139   0.5845  1694.47   48.089  1671.57   67.600  1717.93   68.425   40.858   0.8273   41.420   0.8260 -0.5626984 1.169021 
1 1 1    1    8   16 o   34.615   0.5348  1200.12   37.003  1236.71   52.017  1162.65   52.648   35.150   0.7399   34.080   0.7724 1.070198 1.069636 
1 1 1    1    8   17 o   8.1153   0.5267   66.182   8.5138   61.788   12.338   70.177   11.763   7.8567   0.7852   8.3739   0.7024 -0.5172143 1.053488 
1 1 1    1    8   18 o   78.762   1.1358  6221.03  168.706  6244.52  292.258  6209.29  206.604   78.824   1.8539   78.700   1.3126 0.1244278 2.271501 
1 1 1    1    8   19 o   17.621   0.5707  305.854   18.914  325.141   33.396  296.746   22.950   18.020   0.9266   17.221   0.6663 0.7996559 1.141328 
1 1 1    1    8   20 o   32.242   0.6262  1008.99   38.433  1142.53   67.050  943.647   46.902   33.778   0.9925   30.706   0.7637 3.071577 1.252350 
1 1 1    1    8   21 o   19.095   0.5624  362.591   20.453  372.836   34.936  357.250   25.228   19.296   0.9053   18.894   0.6676 0.4018288 1.124826 
1 1 1    1    8   22 o   8.4236   0.8776   79.754   12.240   57.416   22.680   88.933   14.539   7.4217   1.5766   9.4255   0.7713 -2.003850 1.755168 
1 1 1    1    8   23 o   53.863   0.9883  2912.48  106.417  2954.51  148.940  2868.64  152.103   54.264   1.3724   53.463   1.4225 0.8010368 1.976601 
1 1 1    1    8   24 o   60.929   0.9270  3699.50  106.415  3647.82  129.810  3805.40  185.816   60.322   1.0760   61.537   1.5098 -1.214943 1.853967 
1 1 1    1    8   25 o   83.517   1.2353  7132.74  192.441  7336.87  235.188  6719.18  334.752   85.466   1.3759   81.569   2.0520 3.897224 2.470567 
1 1 1    1    8   26 o   57.543   0.9041  3363.99   97.773  3442.67  120.121  3209.53  168.305   58.595   1.0250   56.492   1.4896 2.103436 1.808227 
1 1 1    1    8   27 o   64.999   0.9870  4284.55  120.749  4351.50  148.282  4152.77  208.041   65.830   1.1262   64.168   1.6211 1.662064 1.973901 
1 1 1    1    8   28 o   11.803   0.7379  143.210   16.587  151.902   20.892  128.391   27.282   12.307   0.8488   11.298   1.2073 1.008995 1.475849 
1 1 1    1    8   29 f   22.392   0.5075  502.021   22.704  537.505   32.672  468.886   31.572   23.157   0.7054   21.627   0.7299 1.530371 1.015092 
1 1 1    1    8   30 o   35.647   0.5615  1275.26   40.024  1247.06   56.462  1303.73   56.744   35.250   0.8009   36.044   0.7871 -0.7941360 1.122948 
1 1 1    1    8   31 f   21.392   0.5090  459.165   21.771  448.573   30.729  469.842   30.850   21.144   0.7267   21.640   0.7128 -0.4968472 1.017901 
1 1 1    1    8   32 o   22.703   0.5063  517.232   22.984  512.250   32.674  522.113   32.337   22.594   0.7231   22.812   0.7088 -0.2180119 1.012501 
1 1 1    1    8   33 o   10.883   0.6160  119.730   13.295  101.634   18.758  138.000   18.847   10.048   0.9334   11.719   0.8042 -1.670453 1.232043 
1 1 1    1    8   34 o   37.295   0.5742  1398.88   42.802  1337.48   60.389  1460.86   60.675   36.469   0.8280   38.122   0.7958 -1.653202 1.148397 
1 1 1    1    8   35 o   14.035   0.5625  198.243   15.773  192.928   22.606  203.285   22.018   13.849   0.8162   14.220   0.7742 -0.3710423 1.124934 
1 1 1    1    8   36 o   15.619   0.5457  246.525   16.960  221.311   24.217  270.798   23.761   14.826   0.8167   16.412   0.7239 -1.585962 1.091331 
1 1 1    1    8   37 o   13.521   0.5765  184.061   15.554  201.594   22.317  167.497   21.691   14.150   0.7886   12.892   0.8412 1.258078 1.153040 
1 1 1    1    8   38 o   22.997   0.6436  527.805   27.667  550.745   49.196  517.193   33.459   23.321   1.0548   22.672   0.7379 0.6492119 1.287247 
1 1 1    1    8   39 o   24.873   0.6462  611.028   30.047  663.819   53.906  587.235   36.190   25.595   1.0531   24.152   0.7492 1.443029 1.292405 
1 1 1    1    8   40 o   6.1894   1.1099   45.623   14.316   16.695   27.064   56.862   16.869   4.9009   1.9119   7.4778   1.1280 -2.576915 2.219867 
1 1 1    1    8   41 o   18.629   0.6638  360.115   23.280  325.151   39.263  379.073   28.911   17.870   1.0986   19.389   0.7456 -1.518803 1.327684 
1 1 1    1    8   42 o   12.801   0.7769  176.910   18.242  139.505   30.881  196.956   22.607   11.644   1.3261   13.959   0.8098 -2.315128 1.553776 
1 1 1    1    8   43 o   20.857   0.7490  442.650   31.186  419.638   42.531  469.408   45.863   20.277   1.0488   21.437   1.0697 -1.160002 1.498072 
1 1 1    1    8   44 o   12.878   0.7464  162.242   18.226  146.893   22.054  195.306   32.368   12.002   0.9187   13.755   1.1766 -1.752423 1.492825 
1 1 1    1    8   45 o   6.3038   1.2053   42.451   14.910   38.320   18.263   50.707   25.819   5.9008   1.5335   6.7069   1.8599 -0.8060832 2.410535 
1 1 1    1    8   46 o   6.4800   1.1486   48.078   14.489   51.179   17.904   42.192   24.666   6.8547   1.3540   6.1053   1.8557 0.7494102 2.297155 
1 1 1    1    8   47 o   3.5030   1.0601   2.3947   13.018   6.6063   16.057  -5.6828   22.237   3.5262   1.4395   3.4798   1.5566 0.4641438E-01 2.120203 
1 1 1    1    8   48 o   3.8978   1.0423   12.782   11.362   18.592   16.021   6.9020   16.116   4.2729   1.5067   3.5228   1.4406 0.7500689 2.084543 
1 1 1    1    8   49 o   12.020   0.6167  150.398   14.814  158.846   21.324  142.516   20.596   12.350   0.8633   11.689   0.8810 0.6617002 1.233491 
1 1 1    1    8   50 o   4.0740   1.0401   16.647   11.079   23.312   16.049   10.578   15.314   4.5325   1.5108   3.6156   1.4298 0.9168978 2.080134 
1 1 1    1    8   51 o   4.1194   1.0755   18.373   11.706   16.214   17.954   19.970   15.438   4.0310   1.5615   4.2078   1.4795 -0.1768432 2.151068 
1 1 1    1    8   52 o   6.8938   0.9395   55.445   12.650   66.556   18.509   45.704   17.330   7.6704   1.2065   6.1172   1.4403 1.553211 1.878901 
1 1 1    1    9    0 o   49.256   0.7568  2435.32   70.529  2443.25   86.763  2419.86  121.098   49.393   0.8783   49.120   1.2327 0.2723083 1.513565 
1 1 1    1    9    1 o   37.149   0.5957  1388.94   39.282  1397.18   46.040  1366.87   75.319   37.365   0.6161   36.933   1.0197 0.4316177 1.191337 
1 1 1    1    9    2 o   63.087   0.8870  3986.51  111.917  3986.51  111.917   0.0000   0.0000   63.087   0.8870  ?   ?       ?      ? 
1 1 1    1    9    3 o   55.218   0.8111  3053.68   89.575  3053.68   89.575   0.0000   0.0000   55.218   0.8111  ?   ?       ?      ? 
1 1 1    1    9    4 o   14.297   0.4987  214.283   12.122  223.851   14.045  186.350   23.999   14.957   0.4695   13.637   0.8799 1.320359 0.9973533 
1 1 1    1    9    5 o   30.241   0.5033  916.484   30.376  841.003   42.669  994.042   43.252   28.977   0.7363   31.506   0.6864 -2.529678 1.006608 
1 1 1    1    9    6 o   34.316   0.4827  1171.67   32.454  1142.17   41.652  1217.27   51.779   33.774   0.6166   34.857   0.7427 -1.082771 0.9653259 
1 1 1    1    9    7 o   20.427   0.4080  418.246   16.248  419.880   20.801  415.690   26.023   20.481   0.5078   20.373   0.6387 0.1080685 0.8159493 
1 1 1    1    9    8 o   49.191   0.6522  2427.84   64.153  2435.40   90.089  2420.07   91.376   49.270   0.9142   49.112   0.9303 0.1581421 1.304315 
1 1 1    1    9    9 o   16.566   0.4011  275.793   12.920  279.310   16.502  270.221   20.769   16.705   0.4939   16.426   0.6322 0.2787762 0.8022606 
1 1 1    1    9   10 o   43.611   0.5463  1888.66   46.738  1821.88   60.009  1991.63   74.517   42.648   0.7035   44.575   0.8359 -1.927155 1.092539 
1 1 1    1    9   11 o   24.117   0.4268  580.799   20.106  575.187   25.732  589.595   32.215   23.971   0.5367   24.263   0.6639 -0.2920876 0.8536891 
1 1 1    1    9   12 o   14.610   0.4710  193.285   12.108  173.683   13.820  258.013   25.114   13.173   0.5246   16.047   0.7825 -2.874141 0.9420676 
1 1 1    1    9   13 o   62.790   1.1000  3966.44  138.080  3985.01  192.828  3946.89  197.816   62.946   1.5317   62.633   1.5792 0.3130875 2.199952 
1 1 1    1    9   14 o   17.745   0.5748  322.737   18.729  335.000   22.646  296.198   33.315   18.296   0.6189   17.195   0.9688 1.101599 1.149584 
1 1 1    1    9   15 o   58.265   0.7310  3401.05   85.176  3389.83  119.866  3412.50  121.056   58.168   1.0303   58.362   1.0371 -0.1934586 1.461925 
1 1 1    1    9   16 o   9.9535   0.4809   99.091   9.5712  101.737   13.730   96.591   13.349   10.083   0.6809   9.8244   0.6794 0.2582998 0.9618653 
1 1 1    1    9   17 o   92.246   1.2989  8527.16  226.221  8625.05  391.692  8478.17  277.110   92.567   2.1157   91.924   1.5073 0.6436157 2.597720 
1 1 1    1    9   18 o   39.951   0.7073  1588.77   53.388  1627.75   92.640  1569.39   65.326   40.306   1.1492   39.596   0.8249 0.7105293 1.414622 
1 1 1    1    9   19 o   57.994   0.9190  3431.51   99.522  3199.29  172.395  3547.59  121.882   56.470   1.5264   59.518   1.0239 -3.047703 1.838029 
1 1 1    1    9   20 o   65.281   0.9736  4275.99  120.266  4269.35  206.678  4279.39  147.881   65.212   1.5847   65.351   1.1314 -0.1396942 1.947135 
1 1 1    1    9   21 o   39.981   0.6945  1581.72   53.003  1665.73   90.575  1537.97   65.362   40.770   1.1108   39.193   0.8338 1.576359 1.388962 
1 1 1    1    9   22 o   36.721   0.6694  1329.19   46.854  1420.19   80.566  1282.69   57.596   37.648   1.0700   35.795   0.8045 1.853565 1.338708 
1 1 1    1    9   23 o   22.516   0.6329  525.207   26.222  555.955   31.951  461.768   45.894   23.568   0.6779   21.464   1.0691 2.103882 1.265894 
1 1 1    1    9   24 o   38.856   0.7124  1512.32   51.876  1510.74   63.154  1515.61   90.962   38.840   0.8130   38.872   1.1700 -0.3207016E-01 1.424752 
1 1 1    1    9   25 o   22.158   0.6545  514.771   26.821  560.360   33.130  428.061   45.690   23.657   0.7002   20.658   1.1059 2.999537 1.308915 
1 1 1    1    9   26 o   45.279   0.7643  2065.70   65.422  2084.52   80.532  2029.16  112.189   45.608   0.8829   44.950   1.2479 0.6576118 1.528658 
1 1 1    1    9   27 o   24.474   0.6104  607.455   28.591  625.247   35.882  576.518   47.316   24.981   0.7182   23.967   0.9871 1.013943 1.220749 
1 1 1    1    9   28 o   10.396   0.7389  103.145   14.962   84.329   18.774  135.897   24.769   9.1627   1.0245   11.630   1.0649 -2.466811 1.477710 
1 1 1    1    9   29 o   25.172   0.5095  636.013   25.620  614.334   36.674  656.677   35.805   24.751   0.7409   25.594   0.6995 -0.8426533 1.018906 
1 1 1    1    9   30 o   18.559   0.5095  345.679   18.897  340.700   27.154  350.355   26.314   18.428   0.7367   18.690   0.7039 -0.2619209 1.018985 
1 1 1    1    9   31 o   16.648   0.5209  278.097   17.342  283.540   24.720  272.823   24.335   16.808   0.7354   16.487   0.7380 0.3209457 1.041833 
1 1 1    1    9   32 o   40.059   0.5923  1612.32   47.454  1609.42   66.993  1615.24   67.227   40.023   0.8369   40.095   0.8383 -0.7194138E-01 1.184595 
1 1 1    1    9   33 o   10.657   0.6390  114.428   13.607  111.981   19.550  116.728   18.951   10.545   0.9270   10.770   0.8798 -0.2249298 1.278055 
1 1 1    1    9   34 o   19.274   0.5157  373.649   19.843  352.529   28.307  394.055   27.824   18.734   0.7555   19.813   0.7022 -1.078617 1.031409 
1 1 1    1    9   35 o   33.165   0.5503  1106.46   36.504  1105.60   51.685  1107.31   51.564   33.152   0.7795   33.178   0.7771 -0.2622223E-01 1.100694 
1 1 1    1    9   36 o   17.334   0.5313  302.187   18.416  306.747   26.214  297.743   25.877   17.463   0.7506   17.204   0.7520 0.2584076 1.062508 
1 1 1    1    9   37 o   9.7780   0.6963   98.117   13.388   80.071   19.344  114.706   18.547   8.8903   1.0879   10.666   0.8695 -1.775304 1.392684 
1 1 1    1    9   38 o   18.421   0.7080  363.049   23.443  295.271   41.623  394.537   28.370   17.037   1.2215   19.804   0.7163 -2.767048 1.416035 
1 1 1    1    9   39 o   4.6174   1.1213   19.856   13.906  -7.9516   25.597   31.500   16.564   3.7875   1.6838   5.4472   1.4813 -1.659755 2.242655 
1 1 1    1    9   40 o   29.986   0.6790  910.539   37.955  909.750   67.090  910.910   46.028   29.909   1.1216   30.062   0.7655 -0.1537113 1.357941 
1 1 1    1    9   41 o   14.333   0.7220  216.288   19.244  186.731   32.762  231.857   23.778   13.511   1.2124   15.154   0.7845 -1.643227 1.444090 
1 1 1    1    9   42 o   15.964   0.7050  271.121   20.799  224.983   35.356  295.539   25.721   14.819   1.1929   17.108   0.7517 -2.289219 1.410012 
1 1 1    1    9   43 o   16.606   0.5567  279.392   18.471  271.893   26.456  286.525   25.800   16.383   0.8074   16.829   0.7666 -0.4457073 1.113355 
1 1 1    1    9   44 o   13.104   0.7517  172.163   18.752  163.044   22.957  190.451   32.509   12.643   0.9079   13.565   1.1982 -0.9227514 1.503339 
1 1 1    1    9   45 o   7.2532   1.1105   54.517   14.879   47.236   18.012   70.162   26.403   6.5797   1.4111   7.9267   1.7153 -1.347072 2.221086 
1 1 1    1    9   46 o   12.222   0.7172  151.333   16.836  143.885   20.853  165.275   28.533   11.847   0.8801   12.596   1.1326 -0.7491922 1.434335 
1 1 1    1    9   47 o   4.1924   1.1127   15.768   12.876   21.175   16.220   6.5555   21.172   4.4948   1.5189   3.8900   1.6265 0.6047909 2.225434 
1 1 1    1    9   48 o   3.1330   0.9721  -8.3465   11.913 -19.9241   15.098   10.754   19.392   2.3232   1.1161   3.9428   1.5920 -1.619542 1.944290 
1 1 1    1    9   49 o   7.3393   0.8580   59.253   12.175   69.147   17.356   49.666   17.084   8.0524   1.0777   6.6261   1.3353 1.426294 1.715934 
1 1 1    1    9   50 o   6.2560   1.0178   45.018   12.575   59.236   18.861   33.641   16.872   7.1911   1.3612   5.3209   1.5134 1.870141 2.035543 
1 1 1    1    9   51 o   4.5462   1.0832   23.564   11.836   32.302   17.754   16.574   15.879   5.1233   1.5776   3.9692   1.4847 1.154117 2.166381 
1 1 1    1    9   52 o   12.936   0.6213  179.267   16.036  178.580   23.441  179.871   21.985   12.881   0.9099   12.990   0.8462 -0.1087570 1.242567 
1 1 1    1   10    0 o   27.062   0.4995  726.713   24.067  718.761   28.137  748.388   46.456   26.798   0.5250   27.326   0.8500 -0.5276814 0.9990796 
1 1 1    1   10    1 o   25.604   0.4799  644.294   22.270  628.310   26.251  685.331   42.062   25.055   0.5239   26.152   0.8042 -1.096865 0.9597506 
1 1 1    1   10    2 o   7.3625   0.4010   51.873   5.5764   47.502   6.7268   61.475   9.9705   6.8895   0.4882   7.8354   0.6362 -0.9459310 0.8019611 
1 1 1    1   10    3 o   38.352   0.6708  1529.59   43.746  1582.44   50.550  1371.94   87.305   39.752   0.6358   36.951   1.1814 2.801155 1.341593 
1 1 1    1   10    4 o   13.385   0.4968  177.253   12.617  172.654   15.462  186.418   21.829   13.132   0.5887   13.638   0.8003 -0.5061197 0.9935443 
1 1 1    1   10    5 o   34.074   0.5299  1164.68   36.048  1081.73   50.874  1248.31   51.087   32.852   0.7743   35.296   0.7237 -2.444031 1.059826 
1 1 1    1   10    6 o   19.612   0.4413  385.224   17.304  386.343   24.172  384.048   24.783   19.641   0.6153   19.582   0.6328 0.5924797E-01 0.8826433 
1 1 1    1   10    7 o   39.704   0.5733  1580.21   45.520  1575.55   63.865  1585.03   64.896   39.645   0.8055   39.763   0.8160 -0.1177444 1.146605 
1 1 1    1   10    8 o   39.430   0.5704  1558.89   44.959  1585.10   62.989  1531.67   64.193   39.770   0.7919   39.091   0.8211 0.6791649 1.140739 
1 1 1    1   10    9 o   12.682   0.4277  160.847   10.807  142.560   14.997  180.606   15.588   11.932   0.6284   13.431   0.5803 -1.499454 0.8553676 
1 1 1    1   10   10 o   43.504   0.6026  1896.83   52.425  1870.46   73.471  1924.18   74.827   43.196   0.8504   43.811   0.8540 -0.6154976 1.205199 
1 1 1    1   10   11 o   23.252   0.4205  533.093   19.169  502.866   24.481  580.989   30.816   22.415   0.5461   24.089   0.6396 -1.674379 0.8410337 
1 1 1    1   10   12 o   52.698   0.6262  2789.46   64.405  2816.32   82.727  2748.14  102.620   53.031   0.7800   52.364   0.9799 0.6672707 1.252402 
1 1 1    1   10   13 o   43.320   0.8619  1886.60   74.476  1966.54  103.084  1799.30  107.720   44.288   1.1638   42.352   1.2717 1.935711 1.723856 
1 1 1    1   10   14 o   89.656   1.2733  8061.39  214.626  8018.29  261.843  8149.61  374.673   89.377   1.4648   89.934   2.0830 -0.5570297 2.546519 
1 1 1    1   10   15 o   41.003   0.7237  1681.97   55.322  1678.24   67.011  1689.95   98.035   40.944   0.8183   41.062   1.1938 -0.1174126 1.447315 
1 1 1    1   10   16 o   22.951   0.4712  527.896   21.594  554.634   30.285  500.245   30.798   23.543   0.6432   22.358   0.6887 1.185133 0.9423535 
1 1 1    1   10   17 o   24.564   0.5868  598.041   27.257  622.112   47.382  586.134   33.324   24.926   0.9505   24.202   0.6885 0.7238159 1.173605 
1 1 1    1   10   18 o   57.255   0.9004  3311.31   96.819  3210.00  167.649  3362.00  118.594   56.570   1.4818   57.940   1.0234 -1.370323 1.800854 
1 1 1    1   10   19 o   21.699   0.5732  462.336   23.529  498.723   41.200  444.724   28.663   22.318   0.9230   21.081   0.6798 1.236572 1.146364 
1 1 1    1   10   20 o   40.181   0.6895  1585.25   53.101  1726.94   90.562  1511.01   65.553   41.514   1.0907   38.848   0.8437 2.666058 1.378966 
1 1 1    1   10   21 o   7.7980   0.7477   61.260   10.903   59.976   19.088   61.882   13.283   7.7343   1.2340   7.8617   0.8448 -0.1273942 1.495474 
1 1 1    1   10   22 o   40.105   0.7061  1602.42   53.770  1640.28   92.339  1583.00   66.141   40.450   1.1414   39.761   0.8317 0.6893654 1.412290 
1 1 1    1   10   23 o   51.771   0.8817  2776.22   84.094  2930.64  102.487  2458.01  147.119   54.083   0.9475   49.460   1.4873 4.623138 1.763444 
1 1 1    1   10   24 o   51.040   0.8683  2684.38   81.995  2811.03  100.024  2424.92  143.170   52.962   0.9443   49.118   1.4574 3.844395 1.736588 
1 1 1    1   10   25 o   30.996   0.6802  987.865   39.132  1034.22   47.856  894.325   67.982   32.136   0.7446   29.855   1.1385 2.280964 1.360382 
1 1 1    1   10   26 o   20.986   0.6216  457.582   24.675  499.353   31.152  387.246   40.424   22.328   0.6976   19.644   1.0289 2.684359 1.243126 
1 1 1    1   10   27 o   32.364   0.6489  1052.31   39.995  1055.37   49.548  1046.58   67.755   32.449   0.7635   32.280   1.0495 0.1688385 1.297826 
1 1 1    1   10   28 o   23.971   0.6037  565.138   27.767  538.110   34.318  616.373   47.250   23.168   0.7407   24.774   0.9536 -1.606840 1.207440 
1 1 1    1   10   29 o   23.938   0.5083  574.889   24.327  567.260   34.788  582.189   34.031   23.781   0.7314   24.095   0.7062 -0.3133564 1.016690 
1 1 1    1   10   30 o   22.113   0.5056  490.547   22.355  492.705   32.044  488.502   31.202   22.160   0.7230   22.067   0.7070 0.9311104E-01 1.011225 
1 1 1    1   10   31 o   30.701   0.6382  935.453   37.321  908.886   45.912  987.199   64.076   30.090   0.7629   31.312   1.0232 -1.221785 1.276306 
1 1 1    1   10   32 o   16.948   0.6135  280.647   20.003  260.798   24.711  318.370   34.067   16.114   0.7668   17.782   0.9579 -1.668293 1.226968 
1 1 1    1   10   33 o   18.632   0.5135  348.808   19.128  340.792   27.190  356.661   26.914   18.419   0.7381   18.845   0.7141 -0.4267025 1.026996 
1 1 1    1   10   34 f   45.607   0.6344  2093.97   57.858  2041.15   81.669  2147.19   81.979   45.026   0.9069   46.187   0.8875 -1.161453 1.268886 
1 1 1    1   10   35 o   7.9811   0.8134   66.265   12.187   88.918   17.625   45.510   16.870   9.3879   0.9387   6.5743   1.3287 2.813622 1.626874 
1 1 1    1   10   36 o   30.072   0.5362  910.280   32.231  879.331   45.649  941.046   45.514   29.558   0.7722   30.585   0.7440 -1.026682 1.072321 
1 1 1    1   10   37 o   14.594   0.5636  215.004   16.409  200.020   23.402  229.496   23.015   14.088   0.8305   15.100   0.7621 -1.011594 1.127200 
1 1 1    1   10   38 o   10.258   0.8378  102.489   15.947  119.010   29.393   95.597   18.984   10.792   1.3618   9.7231   0.9762 1.069088 1.675537 
1 1 1    1   10   39 o   25.123   0.6509  629.001   30.673  664.875   54.339  612.225   37.158   25.596   1.0615   24.651   0.7537 0.9447079 1.301841 
1 1 1    1   10   40 o   12.552   0.7810  171.177   17.750  131.881   30.522  191.260   21.819   11.337   1.3461   13.768   0.7924 -2.430456 1.562001 
1 1 1    1   10   41 o   14.633   0.7492  235.352   19.824  170.754   33.430  270.386   24.619   12.896   1.2962   16.370   0.7520 -3.474074 1.498497 
1 1 1    1   10   42 o   4.8866   1.2086   22.638   14.080   23.666   23.900   22.091   17.426   5.0690   1.8341   4.7042   1.5744 0.3648334 2.417174 
1 1 1    1   10   43 o   9.1970   0.7593   87.067   13.859   74.624   19.532   99.685   19.669   8.5166   1.1467   9.8775   0.9956 -1.360881 1.518620 
1 1 1    1   10   44 o   12.224   0.7590  145.665   17.678  128.948   21.456  181.000   31.194   11.226   0.9556   13.222   1.1796 -1.996146 1.518068 
1 1 1    1   10   45 o   18.469   0.6670  342.900   23.179  329.150   28.103  372.156   40.994   17.978   0.7816   18.960   1.0811 -0.9824715 1.334027 
1 1 1    1   10   46 o   19.106   0.6599  386.129   23.686  409.885   29.472  342.795   39.805   20.063   0.7345   18.149   1.0966 1.914185 1.319860 
1 1 1    1   10   47 o   13.137   0.7255  185.595   17.876  199.476   22.327  160.806   29.836   13.947   0.8004   12.327   1.2102 1.619898 1.450906 
1 1 1    1   10   48 o   12.828   0.7128  174.494   17.420  178.614   21.773  167.165   29.038   13.141   0.8284   12.515   1.1601 0.6260643 1.425563 
1 1 1    1   10   49 o   5.1043   1.0396   30.257   11.192   31.473   15.993   29.090   15.669   5.1998   1.4716   5.0088   1.4688 0.1910396 2.079167 
1 1 1    1   10   50 o   3.6553   1.0521   9.8755   12.130   7.2514   17.185   12.481   17.124   3.5130   1.4668   3.7977   1.5087 -0.2847192 2.104222 
1 1 1    1   10   51 f   3.8335   1.0689   13.905   12.090   11.841   16.875   16.081   17.328   3.6981   1.4880   3.9689   1.5350 -0.2707999 2.137819 
1 1 1    1   11    0 o   57.151   0.8016  3276.25   79.972  3269.72   92.695  3295.27  158.157   57.109   0.8116   57.194   1.3826 -0.8500290E-01 1.603222 
1 1 1    1   11    1 o   48.238   0.7119  2353.05   60.265  2371.88   70.224  2300.43  117.400   48.653   0.7217   47.824   1.2274 0.8292427 1.423861 
1 1 1    1   11    2 o   22.399   0.4773  512.061   19.205  524.796   22.787  480.834   35.682   22.897   0.4976   21.900   0.8147 0.9976349 0.9546182 
1 1 1    1   11    3 o   9.8287   0.4420   88.768   7.7220   80.504   8.8760  114.493   15.661   8.9682   0.4949   10.689   0.7325 -1.720965 0.8840310 
1 1 1    1   11    4 o   34.133   0.6309  1150.35   40.966  1111.74   50.260  1226.79   70.712   33.307   0.7545   34.959   1.0114 -1.651398 1.261792 
1 1 1    1   11    5 o   39.796   0.5738  1588.38   45.628  1507.64   64.497  1669.27   64.559   38.780   0.8316   40.811   0.7910 -2.030609 1.147655 
1 1 1    1   11    6 o   21.541   0.4551  464.479   19.599  447.164   27.448  482.490   27.995   21.131   0.6495   21.950   0.6377 -0.8193779 0.9102093 
1 1 1    1   11    7 o   19.146   0.4419  368.321   16.862  395.307   23.531  339.838   24.175   19.871   0.5921   18.421   0.6562 1.449268 0.8838226 
1 1 1    1   11    8 o   16.286   0.4342  265.371   14.137  258.914   19.614  272.350   20.393   16.081   0.6099   16.492   0.6183 -0.4116993 0.8684478 
1 1 1    1   11    9 o   16.076   0.4291  258.306   13.759  233.269   19.071  285.486   19.871   15.264   0.6247   16.887   0.5883 -1.623372 0.8581508 
1 1 1    1   11   10 f   83.975   0.9811  7086.40  164.764  7039.85  232.140  7133.67  233.894   83.697   1.3868   84.252   1.3881 -0.5554733 1.962110 
1 1 1    1   11   11 o   70.734   0.7850  5042.37  108.317  5138.21  139.354  4896.10  172.161   71.609   0.9730   69.859   1.2322 1.750008 1.570063 
1 1 1    1   11   12 o   37.349   0.5100  1396.74   37.156  1398.30   47.573  1394.29   59.497   37.380   0.6363   37.318   0.7972 0.6163406E-01 1.019999 
1 1 1    1   11   13 o   59.266   1.0580  3530.24  125.243  3636.54  174.464  3417.20  179.903   60.194   1.4492   58.337   1.5419 1.857552 2.116047 
1 1 1    1   11   14 o   35.177   0.6918  1262.76   44.748  1301.28   54.051  1178.82   79.780   36.057   0.7495   34.297   1.1631 1.760193 1.383661 
1 1 1    1   11   15 o  102.478   1.4195 10511.79  273.992 10409.98  334.507 10719.37  477.621  101.828   1.6425  103.129   2.3156 -1.301331 2.839025 
1 1 1    1   11   16 f   36.996   0.5631  1374.90   41.495  1496.46   58.180  1249.05   59.199   38.668   0.7523   35.324   0.8380 3.344471 1.126116 
1 1 1    1   11   17 o   75.474   1.0980  5701.37  156.543  5758.61  270.733  5672.62  191.870   75.716   1.7878   75.231   1.2752 0.4849930 2.196003 
1 1 1    1   11   18 o   18.838   0.6126  375.301   20.951  304.753   36.631  409.599   25.541   17.443   1.0500   20.232   0.6312 -2.789736 1.225137 
1 1 1    1   11   19 o   41.159   0.7223  1695.66   56.053  1701.38   97.174  1692.81   68.620   41.199   1.1793   41.120   0.8344 0.7960892E-01 1.444649 
1 1 1    1   11   20 o   18.519   0.5746  344.492   20.120  339.786   34.535  346.910   24.756   18.419   0.9375   18.618   0.6648 -0.1991882 1.149283 
1 1 1    1   11   21 o   27.689   0.6176  773.260   32.171  751.386   55.558  784.294   39.459   27.386   1.0144   27.993   0.7048 -0.6068096 1.235193 
1 1 1    1   11   22 o   16.618   0.6106  276.912   18.705  275.799   33.774  277.404   22.465   16.589   1.0180   16.647   0.6747 -0.5858994E-01 1.221296 
1 1 1    1   11   23 o   28.819   0.5128  831.688   29.554  815.239   41.868  848.022   41.723   28.535   0.7336   29.104   0.7168 -0.5688992 1.025684 
1 1 1    1   11   24 o   44.295   0.7614  1959.46   63.378  1943.50   77.216  1992.41  110.949   44.042   0.8766   44.548   1.2453 -0.5060120 1.522891 
1 1 1    1   11   25 o   47.101   0.8171  2270.76   71.446  2349.97   87.090  2107.74  124.939   48.418   0.8994   45.784   1.3644 2.634529 1.634182 
1 1 1    1   11   26 o   39.043   0.7278  1545.32   53.002  1572.44   64.563  1489.28   92.822   39.603   0.8151   38.483   1.2060 1.120388 1.455652 
1 1 1    1   11   27 o   33.340   0.6625  1128.32   41.866  1156.58   51.906  1075.71   70.823   33.965   0.7641   32.715   1.0824 1.250763 1.324956 
1 1 1    1   11   28 o   32.744   0.6453  1067.59   40.425  1045.84   50.071  1108.31   68.507   32.289   0.7754   33.199   1.0318 -0.9101181 1.290647 
1 1 1    1   11   29 o   5.8552   0.9014   38.189   10.634   18.579   16.234   52.926   14.074   4.4560   1.5195   7.2544   0.9700 -2.798386 1.802702 
1 1 1    1   11   30 o   26.292   0.5118  693.745   26.913  690.907   38.235  696.533   37.890   26.238   0.7286   26.346   0.7191 -0.1078300 1.023695 
1 1 1    1   11   31 o   26.290   0.5156  693.979   27.081  653.522   38.162  735.015   38.435   25.516   0.7478   27.065   0.7100 -1.549175 1.031211 
1 1 1    1   11   32 o   6.3917   0.9383   42.803   11.603   48.614   16.824   37.533   16.023   6.8193   1.2806   5.9641   1.3719 0.8551478 1.876686 
1 1 1    1   11   33 o   30.773   0.6470  952.539   37.854  951.208   46.766  955.068   64.464   30.773   0.7599   30.774   1.0474 -0.7400513E-03 1.293999 
1 1 1    1   11   34 o   15.440   0.5411  239.569   16.703  249.292   23.988  230.417   23.273   15.745   0.7618   15.136   0.7688 0.6085482 1.082282 
1 1 1    1   11   35 o   16.151   0.5452  264.372   17.435  222.411   24.734  305.813   24.580   14.860   0.8322   17.443   0.7046 -2.582490 1.090463 
1 1 1    1   11   36 o   15.440   0.5437  239.959   16.785  248.010   23.816  232.012   23.661   15.699   0.7585   15.181   0.7793 0.5174160 1.087479 
1 1 1    1   11   37 o   22.980   0.6459  533.925   27.744  530.884   48.756  535.381   33.739   22.892   1.0649   23.068   0.7313 -0.1751652 1.291819 
1 1 1    1   11   38 o   22.823   0.6397  518.529   27.488  548.565   48.352  504.187   33.412   23.267   1.0390   22.378   0.7466 0.8899460 1.279444 
1 1 1    1   11   39 o   12.332   0.7939  161.416   17.817  137.233   31.379  172.922   21.644   11.574   1.3556   13.090   0.8267 -1.516774 1.587813 
1 1 1    1   11   40 o   3.2678   1.0299  -5.9192   12.938  -4.7926   22.172  -6.5010   15.933   3.5997   1.5853   2.9358   1.3152 0.6638551 2.059803 
1 1 1    1   11   41 o   6.4132   1.0535   50.552   14.618   11.041   25.049   70.958   18.001   4.4834   1.8097   8.3429   1.0788 -3.859460 2.106908 
1 1 1    1   11   42 o   12.949   0.7422  171.315   18.336  170.748   30.903  171.624   22.779   12.892   1.1985   13.006   0.8757 -0.1140137 1.484370 
1 1 1    1   11   43 o   8.3287   0.7921   71.494   13.154   78.367   18.705   64.770   18.501   8.7354   1.0706   7.9219   1.1677 0.8135567 1.584219 
1 1 1    1   11   44 o   17.407   0.6710  301.228   22.172  282.959   27.012  338.958   38.819   16.677   0.8099   18.137   1.0702 -1.460157 1.342065 
1 1 1    1   11   45 o   6.9976   1.1349   52.898   14.990   48.183   18.529   61.828   25.501   6.6145   1.4414   7.3807   1.7535 -0.7661791 2.269881 
1 1 1    1   11   46 o   8.8093   1.0955   80.936   19.302   80.936   19.302   0.0000   0.0000   8.8093   1.0955  ?   ?       ?      ? 
1 1 1    1   11   47 o   8.9761   0.9652   93.208   15.419  106.126   19.358   70.793   25.500   10.107   0.9576   7.8449   1.6761 2.262506 1.930416 
1 1 1    1   11   48 o   5.6302   1.1421   38.186   13.531   41.924   17.050   31.828   22.237   6.0374   1.4334   5.2231   1.7784 0.8143497 2.284159 
1 1 1    1   11   49 o   5.4186   1.2519   34.587   14.075   34.755   15.827   33.953   30.776   5.4618   1.4315   5.3753   2.0542 0.8649492E-01 2.503753 
1 1 1    1   11   50 o   6.8305   1.3680   54.410   18.037   54.410   18.037   0.0000   0.0000   6.8305   1.3680  ?   ?       ?      ? 
1 1 1    1   11   51 o   6.2165   1.4306   46.922   17.417   46.922   17.417   0.0000   0.0000   6.2165   1.4306  ?   ?       ?      ? 
1 1 1    1   12    0 o   80.108   1.0745  6510.70  148.896  6554.15  172.197  6381.92  296.424   80.801   1.0656   79.416   1.8663 1.385391 2.149052 
1 1 1    1   12    1 o   25.495   0.4904  649.611   22.329  647.868   26.210  654.224   42.642   25.442   0.5151   25.548   0.8346 -0.1057606 0.9807288 
1 1 1    1   12    2 o   46.488   0.6847  2165.96   56.377  2163.66   65.880  2172.24  108.964   46.476   0.7088   46.499   1.1717 -0.2371216E-01 1.369364 
1 1 1    1   12    3 o   8.9035   0.3553   78.955   6.2964   75.705   8.4279   83.060   9.4721   8.6974   0.4845   9.1096   0.5199 -0.4121418 0.7106609 
1 1 1    1   12    4 o   14.974   0.5106  235.862   12.881  246.584   14.870  203.628   25.782   15.697   0.4736   14.250   0.9046 1.446863 1.021126 
1 1 1    1   12    5 o   47.023   0.6281  2217.18   59.072  2212.01   83.741  2222.30   83.341   46.968   0.8915   47.078   0.8851 -0.1100426 1.256245 
1 1 1    1   12    6 o   21.531   0.4467  464.123   19.231  447.478   27.009  481.237   27.388   21.139   0.6388   21.923   0.6246 -0.7835693 0.8934655 
1 1 1    1   12    7 o   45.734   0.6251  2096.65   57.168  2104.83   80.330  2088.25   81.375   45.826   0.8765   45.643   0.8914 0.1825829 1.250137 
1 1 1    1   12    8 o   54.566   0.6997  2984.51   76.321  2853.85  107.198  3118.81  108.687   53.353   1.0046   55.779   0.9743 -2.426010 1.399447 
1 1 1    1   12    9 o   78.523   0.9223  6189.02  144.794  5967.56  203.911  6414.25  205.639   77.102   1.3223   79.944   1.2861 -2.841858 1.844660 
1 1 1    1   12   10 o   39.642   0.5229  1570.04   40.491  1558.91   51.863  1587.41   64.797   39.467   0.6571   39.817   0.8137 -0.3504143 1.045846 
1 1 1    1   12   11 o   2.8218   0.6623   6.5063   4.4134   3.4389   5.6122   11.478   7.1447   2.2819   0.8760   3.3618   0.9935 -1.079933 1.324543 
1 1 1    1   12   12 o   53.473   0.6887  2864.78   73.629  2903.22  103.212  2824.96  105.066   53.840   0.9585   53.107   0.9892 0.7332230 1.377407 
1 1 1    1   12   13 o   38.108   0.8024  1458.06   60.991  1502.46   83.997  1408.54   88.703   38.727   1.0845   37.490   1.1830 1.236485 1.604873 
1 1 1    1   12   14 o   34.280   0.6373  1140.97   41.102  1077.28   49.623  1280.16   73.355   32.808   0.7563   35.752   1.0259 -2.943501 1.274510 
1 1 1    1   12   15 o   27.751   0.6184  771.500   31.790  772.377   38.329  769.566   56.907   27.782   0.6898   27.720   1.0265 0.6233788E-01 1.236721 
1 1 1    1   12   16 o   58.652   0.9044  3438.88  100.273  3475.69  173.216  3420.32  122.972   58.866   1.4713   58.438   1.0522 0.4276085 1.808781 
1 1 1    1   12   17 o   17.231   0.5956  305.336   18.845  276.240   33.382  318.945   22.830   16.608   1.0050   17.854   0.6394 -1.245737 1.191157 
1 1 1    1   12   18 o   48.810   0.7906  2366.30   73.122  2453.27  126.472  2322.63   89.619   49.462   1.2785   48.158   0.9305 1.303665 1.581217 
1 1 1    1   12   19 f   15.898   0.5537  238.036   16.943  310.439   29.255  201.495   20.783   17.609   0.8307   14.188   0.7324 3.420408 1.107452 
1 1 1    1   12   20 o   77.056   1.1124  5974.54  162.064  5931.49  278.563  5996.57  199.256   76.790   1.8138   77.323   1.2885 -0.5323639 2.224862 
1 1 1    1   12   21 o   25.203   0.6067  632.889   28.754  645.817   50.315  626.619   35.040   25.386   0.9910   25.019   0.7003 0.3670998 1.213433 
1 1 1    1   12   22 o   19.360   0.4909  378.440   18.822  323.713   26.959  430.484   26.290   17.981   0.7497   20.739   0.6338 -2.758080 0.9817172 
1 1 1    1   12   23 o   22.686   0.4920  515.266   22.274  561.140   31.861  471.411   31.152   23.675   0.6729   21.698   0.7179 1.976986 0.9839140 
1 1 1    1   12   24 o   15.560   0.6640  252.598   19.373  275.694   24.242  211.789   32.225   16.592   0.7306   14.528   1.1090 2.063482 1.328033 
1 1 1    1   12   25 o   6.6889   0.9491   45.469   12.444   32.239   16.823   61.450   18.490   5.5592   1.4850   7.8186   1.1825 -2.259419 1.898262 
1 1 1    1   12   26 o   26.843   0.6563  745.626   32.594  787.328   39.866  661.547   56.606   28.030   0.7111   25.656   1.1032 2.374237 1.312525 
1 1 1    1   12   27 o   34.523   0.6753  1214.47   44.046  1252.51   54.522  1143.00   74.735   35.339   0.7714   33.706   1.1086 1.632580 1.350595 
1 1 1    1   12   28 o   12.114   0.6415  144.213   15.345  117.408   20.187  180.901   23.616   10.808   0.9339   13.420   0.8799 -2.611647 1.283092 
1 1 1    1   12   29 f   36.820   0.6841  1354.96   47.833  1335.41   58.834  1393.09   82.154   36.465   0.8067   37.175   1.1050 -0.7099419 1.368105 
1 1 1    1   12   30 f   3.9914   0.9775   12.668   9.6906   22.202   15.212   6.1563   12.572   4.6936   1.4628   3.2892   1.2971 1.404405 1.955054 
1 1 1    1   12   31 o   8.5775   0.7062   73.869   12.092   78.559   17.784   69.837   16.491   8.8293   1.0071   8.3258   0.9904 0.5035038 1.412474 
1 1 1    1   12   32 o   18.636   0.5146  348.646   19.165  367.245   27.415  330.870   26.803   19.123   0.7168   18.149   0.7384 0.9740791 1.029113 
1 1 1    1   12   33 o   26.625   0.5190  712.244   27.629  690.913   39.027  733.675   39.119   26.224   0.7441   27.027   0.7237 -0.8027534 1.038010 
1 1 1    1   12   34 o   15.291   0.5455  236.027   16.616  214.035   23.675  257.373   23.325   14.581   0.8118   16.000   0.7289 -1.418500 1.091048 
1 1 1    1   12   35 o   34.932   0.5608  1228.59   39.172  1193.19   55.223  1264.44   55.573   34.423   0.8021   35.441   0.7840 -1.018257 1.121648 
1 1 1    1   12   36 o   7.6191   0.8075   58.915   12.299   57.035   17.401   60.791   17.386   7.4958   1.1607   7.7423   1.1228 -0.2465191 1.614935 
1 1 1    1   12   37 o   34.907   0.6999  1231.75   45.852  1234.54   80.099  1230.39   55.921   34.868   1.1486   34.946   0.8001 -0.7855225E-01 1.399821 
1 1 1    1   12   38 o   33.817   0.6879  1147.43   43.808  1188.79   76.638  1127.35   53.391   34.198   1.1205   33.437   0.7984 0.7617989 1.375838 
1 1 1    1   12   39 o   8.1150   1.0537   71.955   15.369   61.484   26.964   76.993   18.705   7.5259   1.8129   8.7041   1.0745 -1.178193 2.107457 
1 1 1    1   12   40 o   10.696   0.7882  112.931   16.071  128.930   27.963  105.039   19.639   11.218   1.2463   10.174   0.9651 1.043700 1.576325 
1 1 1    1   12   41 o   5.6510   1.0449   36.666   14.171   1.2372   24.505   54.468   17.371   4.0128   1.7168   7.2893   1.1915 -3.276491 2.089757 
1 1 1    1   12   42 f   21.001   0.5290  446.237   22.220  445.320   31.473  447.150   31.376   20.979   0.7501   21.023   0.7462 -0.4433632E-01 1.058079 
1 1 1    1   12   43 o   9.0514   0.7617   84.868   13.626   99.477   19.279   70.285   19.262   9.8576   0.9779   8.2452   1.1681 1.612395 1.523347 
1 1 1    1   12   44 o   8.8121   1.0842   73.395   16.461   62.669   18.779  108.969   34.200   7.7533   1.2111   9.8710   1.7986 -2.117683 2.168362 
1 1 1    1   12   45 f   3.1415   1.0516 -16.7643   13.259 -18.4693   14.788  -9.7755   29.939   2.3506   1.1225   3.9324   1.7785 -1.581805 2.103166 
1 1 1    1   12   46 f   4.6265   1.5322   22.861   16.514   22.861   16.514   0.0000   0.0000   4.6265   1.5322  ?   ?       ?      ? 
1 1 1    1   12   47 o   4.5112   1.5342   21.863   16.549   21.863   16.549   0.0000   0.0000   4.5112   1.5342  ?   ?       ?      ? 
1 1 1    1   12   48 o   7.5748   1.1744   61.917   17.791   61.917   17.791   0.0000   0.0000   7.5748   1.1744  ?   ?       ?      ? 
1 1 1    1   12   49 o   5.1123   1.6134   31.287   18.444   31.287   18.444   0.0000   0.0000   5.1123   1.6134  ?   ?       ?      ? 
1 1 1    1   12   50 o   6.2891   1.1383   49.529   14.232   51.354   18.236   46.685   22.764   6.5715   1.4282   6.0067   1.7729 0.5648122 2.276653 
1 1 1    1   12   51 o   6.1627   1.0688   47.436   13.155   54.472   18.725   40.581   18.484   6.6834   1.4431   5.6421   1.5769 1.041295 2.137599 
1 1 1    1   13    0 o   26.384   0.4948  684.597   22.943  671.242   26.572  723.725   45.482   25.897   0.5130   26.871   0.8463 -0.9735622 0.9896577 
1 1 1    1   13    1 o   33.666   0.5703  1145.64   33.711  1156.60   39.305  1115.15   65.557   33.990   0.5782   33.342   0.9831 0.6485901 1.140527 
1 1 1    1   13    2 o   17.698   0.4364  311.418   14.099  308.312   16.761  318.934   26.071   17.552   0.4775   17.844   0.7305 -0.2911739 0.8727285 
1 1 1    1   13    3 o   4.5093   0.4197   20.259   3.7673   17.689   5.1533   23.210   5.5212   4.2034   0.6130   4.8152   0.5733 -0.6118169 0.8393025 
1 1 1    1   13    4 o   21.935   0.3979  483.520   17.213  493.830   22.677  469.504   26.441   22.214   0.5104   21.657   0.6105 0.5574398 0.7957230 
1 1 1    1   13    5 o   19.701   0.4321  388.544   17.024  386.407   24.271  390.613   23.885   19.648   0.6177   19.755   0.6045 -0.1070271 0.8642704 
1 1 1    1   13    6 o   32.392   0.5134  1051.24   33.220  992.184   46.928  1110.55   47.034   31.479   0.7454   33.306   0.7061 -1.827023 1.026726 
1 1 1    1   13    7 o   59.007   0.7401  3489.62   87.330  3425.01  123.137  3555.00  123.872   58.457   1.0532   59.557   1.0399 -1.100655 1.480127 
1 1 1    1   13    8 o   25.884   0.4388  671.460   22.111  674.902   28.238  666.004   35.548   25.972   0.5436   25.796   0.6890 0.1761074 0.8776757 
1 1 1    1   13    9 o   33.984   0.4921  1161.06   32.531  1178.72   41.609  1133.30   52.176   34.321   0.6062   33.647   0.7754 0.6747208 0.9841858 
1 1 1    1   13   10 o   49.292   0.5982  2436.32   57.551  2449.45   73.838  2415.99   91.862   49.468   0.7463   49.116   0.9352 0.3522797 1.196452 
1 1 1    1   13   11 o   79.239   0.9316  6295.51  147.622  6197.92  207.781  6394.98  209.771   78.618   1.3215   79.860   1.3134 -1.241402 1.863112 
1 1 1    1   13   12 o   63.147   0.7184  4017.04   88.388  4101.72  113.551  3886.87  140.797   64.007   0.8870   62.286   1.1302 1.721451 1.436749 
1 1 1    1   13   13 o   27.885   0.6248  785.308   32.040  796.210   38.529  760.869   57.686   28.208   0.6830   27.562   1.0465 0.6458817 1.249627 
1 1 1    1   13   14 o   55.579   0.8645  3067.74   90.123  3016.60  109.385  3175.84  159.022   54.884   0.9965   56.273   1.4129 -1.389214 1.729001 
1 1 1    1   13   15 o   64.343   0.9713  4142.10  117.091  4125.69  142.411  4176.35  205.715   64.176   1.1095   64.510   1.5945 -0.3334808 1.942512 
1 1 1    1   13   16 o   39.952   0.7262  1621.94   54.355  1531.44   93.904  1667.53   66.656   39.090   1.2011   40.814   0.8166 -1.724491 1.452421 
1 1 1    1   13   17 o   37.171   0.6887  1379.89   48.359  1396.29   83.677  1371.67   59.257   37.327   1.1209   37.016   0.8004 0.3110809 1.377337 
1 1 1    1   13   18 o   38.129   0.6967  1449.30   50.182  1477.31   86.995  1435.33   61.432   38.393   1.1330   37.864   0.8112 0.5288200 1.393440 
1 1 1    1   13   19 o   51.313   0.8192  2642.70   79.749  2629.02  136.201  2649.83   98.375   51.193   1.3303   51.434   0.9563 -0.2416649 1.638352 
1 1 1    1   13   20 o   28.187   0.6296  820.213   33.219  723.325   56.357  871.797   41.121   26.863   1.0490   29.511   0.6967 -2.647699 1.259255 
1 1 1    1   13   21 o   33.334   0.6489  1102.14   41.186  1149.32   70.616  1077.81   50.703   33.860   1.0428   32.808   0.7727 1.052322 1.297860 
1 1 1    1   13   22 o   28.082   0.5152  791.032   28.855  859.535   40.833  722.703   40.781   29.300   0.6968   26.864   0.7590 2.436270 1.030378 
1 1 1    1   13   23 o   51.761   0.6818  2687.46   70.535  2794.03   99.524  2579.92   99.979   52.796   0.9425   50.727   0.9855 2.068794 1.363644 
1 1 1    1   13   24 o   5.1749   1.0820   27.440   12.203   33.599   16.696   20.379   17.878   5.6688   1.4628   4.6811   1.5946 0.9876466 2.163928 
1 1 1    1   13   25 o   10.153   0.7279  102.692   14.505   99.374   18.651  107.770   23.074   9.9509   0.9371   10.355   1.1141 -0.4042530 1.455858 
1 1 1    1   13   26 o   18.229   0.6314  340.146   21.820  355.839   27.222  311.940   36.495   18.841   0.7224   17.617   1.0358 1.223156 1.262821 
1 1 1    1   13   27 o   8.8947   0.7504   80.435   13.150   85.284   17.495   74.135   19.939   9.2117   0.9496   8.5777   1.1622 0.6339340 1.500851 
1 1 1    1   13   28 o   22.235   0.6279  520.455   26.136  577.951   32.878  421.738   43.081   24.005   0.6848   20.465   1.0526 3.540371 1.255738 
1 1 1    1   13   29 o   28.045   0.6121  772.547   32.968  729.831   40.738  853.610   56.119   26.964   0.7554   29.127   0.9634 -2.162531 1.224227 
1 1 1    1   13   30 o   33.083   0.5434  1099.12   35.955  1105.61   50.824  1092.61   50.872   33.181   0.7659   32.985   0.7711 0.1965141 1.086821 
1 1 1    1   13   31 o   21.284   0.5037  454.830   21.437  468.751   30.567  441.357   30.073   21.605   0.7074   20.963   0.7173 0.6420479 1.007424 
1 1 1    1   13   32 o   27.333   0.5209  750.440   28.462  775.482   40.259  725.415   40.245   27.791   0.7243   26.875   0.7487 0.9158344 1.041749 
1 1 1    1   13   33 o   19.564   0.5153  386.479   20.046  340.437   28.466  431.779   28.236   18.396   0.7737   20.731   0.6810 -2.335306 1.030690 
1 1 1    1   13   34 o   30.498   0.5362  935.774   32.706  923.567   46.224  948.013   46.284   30.298   0.7628   30.698   0.7538 -0.4005299 1.072466 
1 1 1    1   13   35 o   26.681   0.5231  716.172   27.913  721.786   39.495  710.570   39.453   26.786   0.7372   26.576   0.7423 0.2100086 1.046185 
1 1 1    1   13   36 o   25.564   0.5190  657.695   26.527  674.589   37.515  640.801   37.514   25.895   0.7244   25.234   0.7433 0.6608410 1.037901 
1 1 1    1   13   37 o   20.716   0.6592  439.555   25.382  417.638   44.528  450.103   30.892   20.286   1.0975   21.146   0.7304 -0.8602314 1.318366 
1 1 1    1   13   38 o   16.244   0.7046  277.376   20.871  241.772   36.939  294.072   25.296   15.402   1.1992   17.086   0.7402 -1.684190 1.409244 
1 1 1    1   13   39 o   7.4194   1.0288   56.437   14.155   62.349   24.832   53.592   17.228   7.5963   1.6791   7.2426   1.1893 0.3537712 2.057671 
1 1 1    1   13   40 o   14.808   0.7035  229.766   19.377  202.900   33.200  243.645   23.862   14.083   1.1788   15.533   0.7681 -1.450550 1.406939 
1 1 1    1   13   41 o   20.398   0.6678  431.465   25.999  392.836   42.699  454.226   32.776   19.603   1.0891   21.194   0.7732 -1.591166 1.335696 
1 1 1    1   13   42 o   11.440   0.6758  133.594   15.429  132.679   21.107  134.644   22.609   11.406   0.9253   11.475   0.9852 -0.6921959E-01 1.351540 
1 1 1    1   13   43 o   8.2730   1.1275   70.719   18.656   70.719   18.656   0.0000   0.0000   8.2730   1.1275  ?   ?       ?      ? 
1 1 1    1   13   44 o   5.0933   1.5064   28.394   16.419   28.394   16.419   0.0000   0.0000   5.0933   1.5064  ?   ?       ?      ? 
1 1 1    1   13   45 f   3.0266   1.3324  -2.5157   15.647  -2.5157   15.647   0.0000   0.0000   3.0266   1.3324  ?   ?       ?      ? 
1 1 1    1   13   46 o   4.2042   1.5081   17.486   16.117   17.486   16.117   0.0000   0.0000   4.2042   1.5081  ?   ?       ?      ? 
1 1 1    1   13   47 o   6.1677   1.0806   40.353   13.031   28.870   16.110   62.081   22.161   5.0175   1.4940   7.3179   1.5617 -2.300345 2.161283 
1 1 1    1   13   48 o   4.2152   1.0656   18.328   12.426   27.783   15.504   1.3460   20.778   4.8984   1.4673   3.5319   1.5455 1.366468 2.131121 
1 1 1    1   13   49 o   4.4569   1.1632   21.367   13.615   16.495   17.887   28.078   20.994   4.0625   1.5628   4.8513   1.7232 -0.7888136 2.326304 
1 1 1    1   13   50 o   3.1761   0.9783   1.4188   11.780   7.6293   17.069  -4.2289   16.278   3.4722   1.4567   2.8801   1.3062 0.5921140 1.956552 
1 1 1    1   14    0 o   64.350   0.8914  4159.06   99.392  4162.85  114.839  4147.75  198.417   64.464   0.8907   64.235   1.5445 0.2288437 1.782895 
1 1 1    1   14    1 o   50.184   0.7353  2530.98   64.360  2537.97   74.642  2510.70  127.072   50.348   0.7413   50.019   1.2702 0.3289604 1.470690 
1 1 1    1   14    2 o   19.343   0.4605  382.257   15.919  392.313   18.833  357.092   29.792   19.802   0.4755   18.884   0.7888 0.9176826 0.9210550 
1 1 1    1   14    3 o   18.304   0.4630  349.189   15.206  369.057   18.195  303.176   27.689   19.206   0.4737   17.401   0.7956 1.805712 0.9259422 
1 1 1    1   14    4 o   30.307   0.4450  920.815   26.615  929.171   34.988  909.338   41.002   30.473   0.5741   30.142   0.6802 0.3308506 0.8900499 
1 1 1    1   14    5 o   43.036   0.5341  1841.84   45.334  1784.03   58.969  1925.37   70.887   42.219   0.6984   43.853   0.8082 -1.633942 1.068166 
1 1 1    1   14    6 o   67.285   0.7396  4512.69   97.808  4413.80  126.423  4660.13  154.367   66.383   0.9522   68.188   1.1319 -1.804573 1.479187 
1 1 1    1   14    7 o   55.303   0.7056  3063.56   78.040  3029.77  110.046  3097.74  110.688   54.996   1.0005   55.610   0.9952 -0.6139107 1.411191 
1 1 1    1   14    8 o   51.287   0.6697  2635.79   68.652  2707.25   96.419  2562.31   97.773   51.994   0.9272   50.580   0.9665 1.414112 1.339362 
1 1 1    1   14    9 o   40.255   0.5801  1621.69   46.691  1600.14   65.254  1644.29   66.836   39.981   0.8161   40.528   0.8246 -0.5473442 1.160119 
1 1 1    1   14   10 o   61.915   0.7640  3839.53   94.602  3788.73  132.837  3891.82  134.758   61.500   1.0800   62.331   1.0810 -0.8309708 1.528037 
1 1 1    1   14   11 f   53.161   0.6873  2831.26   73.041  2883.13  102.357  2777.44  104.261   53.659   0.9538   52.664   0.9899 0.9954300 1.374606 
1 1 1    1   14   12 o  104.683   1.4730 11051.73  289.256 11096.96  352.985 10959.27  504.685  105.125   1.6789  104.240   2.4208 0.8851547 2.945978 
1 1 1    1   14   13 f   99.707   1.4030 10005.57  262.491 10023.46  320.216  9968.92  458.298   99.938   1.6021   99.475   2.3036 0.4622879 2.805905 
1 1 1    1   14   14 o   28.846   0.6168  822.466   33.116  804.875   39.873  861.585   59.461   28.360   0.7030   29.331   1.0136 -0.9707680 1.233533 
1 1 1    1   14   15 o   60.258   1.0747  3644.73  129.501  3648.14  181.584  3641.19  184.743   60.289   1.5059   60.227   1.5337 0.6152725E-01 2.149454 
1 1 1    1   14   16 o   18.969   0.5603  345.720   20.190  406.129   35.610  317.100   24.511   20.139   0.8841   17.800   0.6885 2.338993 1.120582 
1 1 1    1   14   17 o   49.000   0.8023  2397.52   74.324  2433.47  128.497  2379.45   91.111   49.258   1.3043   48.743   0.9346 0.5151253 1.604604 
1 1 1    1   14   18 o   55.540   1.0116  3090.55  112.369   0.0000   0.0000  3090.55  112.369  ?   ?    55.540   1.0116      ?      ? 
1 1 1    1   14   19 o   41.834   0.7131  1731.68   57.055  1828.84   97.151  1680.53   70.492   42.706   1.1374   40.962   0.8605 1.744038 1.426241 
1 1 1    1   14   20 o   58.302   0.8819  3360.58   98.089  3577.05  168.210  3249.03  120.744   59.675   1.4094   56.928   1.0605 2.746811 1.763808 
1 1 1    1   14   21 o   25.553   0.4984  653.978   25.452  685.480   36.081  622.778   35.908   26.166   0.6895   24.939   0.7199 1.226759 0.9968055 
1 1 1    1   14   22 o   13.451   0.5144  180.161   13.798  198.477   20.383  164.669   18.746   14.078   0.7239   12.823   0.7310 1.255149 1.028769 
1 1 1    1   14   23 o   42.266   0.6049  1791.96   51.094  1872.03   72.252  1711.86   72.265   43.214   0.8360   41.319   0.8745 1.894783 1.209783 
1 1 1    1   14   24 o   18.449   0.4967  339.648   18.284  361.848   26.997  320.840   24.850   19.003   0.7103   17.895   0.6943 1.108366 0.9933316 
1 1 1    1   14   25 o   14.459   0.6356  209.305   17.735  207.805   22.283  211.896   29.292   14.396   0.7739   14.523   1.0085 -0.1271305 1.271226 
1 1 1    1   14   26 o   12.127   0.6568  143.883   15.612  129.636   19.838  167.066   25.305   11.362   0.8730   12.892   0.9815 -1.529384 1.313541 
1 1 1    1   14   27 o   33.990   0.7760  1159.59   52.754  1159.59   52.754   0.0000   0.0000   33.990   0.7760  ?   ?       ?      ? 
1 1 1    1   14   28 o   6.6674   0.9275   46.347   11.916   42.819   16.392   50.300   17.353   6.3906   1.3259   6.9441   1.2972 -0.5534749 1.854931 
1 1 1    1   14   29 o   17.893   0.6056  317.271   20.830  306.128   25.876  337.787   35.110   17.464   0.7408   18.322   0.9581 -0.8579731 1.211129 
1 1 1    1   14   30 o   16.496   0.5171  276.484   16.859  237.861   24.509  311.175   23.228   15.383   0.7966   17.609   0.6595 -2.225978 1.034207 
1 1 1    1   14   31 o   12.827   0.5547  165.945   14.140  159.272   20.970  171.508   19.148   12.586   0.8331   13.069   0.7326 -0.4825287 1.109360 
1 1 1    1   14   32 o   8.6464   0.6977   75.698   12.020   71.152   17.407   79.842   16.617   8.3934   1.0370   8.8995   0.9336 -0.5061255 1.395314 
1 1 1    1   14   33 o   27.170   0.5211  742.368   28.313  751.974   39.962  732.685   40.121   27.348   0.7306   26.992   0.7432 0.3555737 1.042197 
1 1 1    1   14   34 o   21.550   0.5127  467.245   22.087  454.989   31.360  479.310   31.114   21.267   0.7373   21.833   0.7125 -0.5652676 1.025334 
1 1 1    1   14   35 o   40.709   0.6003  1670.82   48.862  1617.33   68.869  1725.04   69.335   40.049   0.8598   41.370   0.8380 -1.320663 1.200623 
1 1 1    1   14   36 o   19.578   0.6675  392.412   24.070  374.011   42.963  400.830   29.058   19.198   1.1190   19.958   0.7280 -0.7606468 1.334929 
1 1 1    1   14   37 o   12.861   0.7763  166.587   18.787  172.373   32.897  163.787   22.886   12.992   1.2660   12.730   0.8989 0.2620945 1.552695 
1 1 1    1   14   38 o   35.954   0.7232  1319.12   48.801  1291.15   84.679  1333.04   59.715   35.573   1.1902   36.335   0.8217 -0.7620087 1.446311 
1 1 1    1   14   39 o   15.717   0.6925  252.030   21.011  245.823   34.305  255.757   26.581   15.529   1.1045   15.905   0.8356 -0.3753328 1.385008 
1 1 1    1   14   40 o   9.7595   1.3911   98.521   27.153   98.521   27.153   0.0000   0.0000   9.7595   1.3911  ?   ?       ?      ? 
1 1 1    1   14   41 o   8.5139   1.6057   78.547   26.339   78.547   26.339   0.0000   0.0000   8.5139   1.6057  ?   ?       ?      ? 
1 1 1    1   14   42 o   9.9516   0.9957  101.467   19.817  101.467   19.817   0.0000   0.0000   9.9516   0.9957  ?   ?       ?      ? 
1 1 1    1   14   43 o   20.608   0.7492  431.529   30.878  431.529   30.878   0.0000   0.0000   20.608   0.7492  ?   ?       ?      ? 
1 1 1    1   14   44 o   4.9173   1.1469   23.626   12.878   16.807   16.167   35.464   21.302   4.1973   1.5099   5.6373   1.7268 -1.440050 2.293814 
1 1 1    1   14   45 o   4.2895   1.2487   9.8938   14.314   7.6823   16.000   18.758   32.032   3.5771   1.4455   5.0019   2.0365 -1.424774 2.497396 
1 1 1    1   14   46 o   15.304   0.7627  242.300   20.460  237.766   23.736  255.409   40.358   15.212   0.7802   15.395   1.3107 -0.1833725 1.525342 
1 1 1    1   14   47 o   5.1446   1.4832   30.709   16.099   30.709   16.099   0.0000   0.0000   5.1446   1.4832  ?   ?       ?      ? 
1 1 1    1   14   48 o   3.6015   1.0533   7.1800   12.017   3.4816   15.144   13.468   19.747   3.1903   1.3568   4.0127   1.6114 -0.8224576 2.106533 
1 1 1    1   14   49 o   5.4998   1.1576   38.182   13.731   41.283   17.805   33.631   21.570   5.8266   1.5141   5.1731   1.7515 0.6534457 2.315227 
1 1 1    1   14   50 o   3.6361   0.9962   8.9692   11.766  -8.4107   17.079   24.669   16.233   2.7797   1.2888   4.4925   1.5195 -1.712771 1.992414 
1 1 1    1   15    0 o   25.098   0.4936  620.834   21.570  611.202   24.881  649.970   43.273   24.717   0.5033   25.478   0.8492 -0.7614555 0.9871643 
1 1 1    1   15    1 o   40.392   0.6309  1625.08   44.583  1615.96   51.678  1651.64   88.159   40.184   0.6430   40.599   1.0857 -0.4142113 1.261861 
1 1 1    1   15    2 o  121.996   1.5679 15021.98  331.836 15034.63  383.762 14984.52  660.627  122.355   1.5682  121.637   2.7156 0.7185287 3.135865 
1 1 1    1   15    3 o   10.342   0.4186  106.288   8.0777  105.002   9.7661  109.072   14.373   10.245   0.4766   10.439   0.6884 -0.1944437 0.8372763 
1 1 1    1   15    4 o   10.244   0.4275  106.284   8.2233  108.831   10.095  101.260   14.178   10.430   0.4839   10.059   0.7048 0.3715563 0.8549057 
1 1 1    1   15    5 o   13.097   0.4303  167.592   10.559  160.573   12.732  183.054   18.898   12.669   0.5025   13.524   0.6986 -0.8552084 0.8605705 
1 1 1    1   15    6 o   26.219   0.4259  686.942   21.989  682.737   28.644  692.976   34.312   26.123   0.5482   26.316   0.6519 -0.1926079 0.8518171 
1 1 1    1   15    7 o   61.414   0.6925  3775.07   83.387  3766.94  107.715  3787.24  131.729   61.340   0.8780   61.488   1.0712 -0.1477852 1.385042 
1 1 1    1   15    8 o   13.256   0.4430  176.564   11.689  193.536   16.382  158.959   16.684   13.908   0.5889   12.604   0.6619 1.304318 0.8859558 
1 1 1    1   15    9 o   7.9951   0.4986   64.476   7.9078   56.469   11.388   71.933   10.990   7.5114   0.7580   8.4787   0.6481 -0.9673114 0.9972901 
1 1 1    1   15   10 o   61.907   0.9330  3802.08  108.452  3728.06  131.675  3958.20  191.231   61.006   1.0792   62.808   1.5223 -1.802036 1.866061 
1 1 1    1   15   11 o   32.276   0.6865  1083.60   40.157  1146.27   48.381  944.810   71.998   33.844   0.7148   30.708   1.1723 3.136288 1.373004 
1 1 1    1   15   12 o   24.143   0.5473  543.716   25.015  470.105   30.078  708.886   45.055   21.674   0.6938   26.611   0.8465 -4.936853 1.094548 
1 1 1    1   15   13 o   64.856   0.9870  4224.30  119.637  4233.69  145.398  4204.60  210.519   65.003   1.1184   64.709   1.6267 0.2944336 1.974052 
1 1 1    1   15   14 o   11.447   0.6540  141.004   13.387  156.741   16.266  107.973   23.566   12.515   0.6498   10.380   1.1352 2.135518 1.308039 
1 1 1    1   15   15 o   48.405   0.8013  2360.15   73.117  2312.53  126.034  2384.30   89.767   48.016   1.3124   48.793   0.9199 -0.7766685 1.602678 
1 1 1    1   15   16 o   45.002   0.7592  2019.46   64.688  2059.56  111.633  1999.19   79.373   45.323   1.2315   44.682   0.8882 0.6411705 1.518412 
1 1 1    1   15   17 o   31.384   0.6686  1020.22   38.815  895.015   67.243  1082.79   47.534   29.880   1.1252   32.889   0.7226 -3.009247 1.337291 
1 1 1    1   15   18 o   43.380   0.7250  1857.94   60.241  1982.70  102.468  1792.05   74.470   44.464   1.1523   42.297   0.8803 2.166538 1.450070 
1 1 1    1   15   19 o   12.672   0.5896  160.857   14.138  160.806   24.311  160.883   17.380   12.667   0.9596   12.677   0.6855 -0.9607315E-02 1.179272 
1 1 1    1   15   20 o   23.481   0.5844  541.857   26.112  585.921   45.183  519.761   31.995   24.179   0.9343   22.784   0.7021 1.394962 1.168766 
1 1 1    1   15   21 o   16.311   0.4957  265.684   16.096  303.526   23.395  231.668   22.181   17.411   0.6718   15.210   0.7292 2.201645 0.9914900 
1 1 1    1   15   22 o   11.726   0.5383  137.113   12.588  146.608   18.705  129.252   17.019   12.095   0.7732   11.358   0.7492 0.7377272 1.076670 
1 1 1    1   15   23 o   12.829   0.5300  163.150   13.518  182.311   20.515  148.446   17.971   13.487   0.7606   12.171   0.7383 1.316109 1.059962 
1 1 1    1   15   24 o   45.653   0.6332  2094.37   57.718  2230.24   81.513  1957.73   81.739   47.145   0.8645   44.160   0.9255 2.985023 1.266427 
1 1 1    1   15   25 o   34.705   0.6912  1216.51   44.729  1227.13   54.348  1194.22   78.746   34.974   0.7770   34.436   1.1434 0.5371513 1.382373 
1 1 1    1   15   26 o   3.2834   0.9656   2.4971   10.478   3.4047   14.667   1.5512   14.973   3.3202   1.3679   3.2466   1.3633 0.7359576E-01 1.931283 
1 1 1    1   15   27 o   23.633   0.6376  574.050   28.021  597.589   34.274  526.597   48.664   24.405   0.7022   22.861   1.0644 1.544483 1.275108 
1 1 1    1   15   28 o   27.556   0.6051  753.561   32.055  729.875   39.850  796.977   53.953   26.967   0.7389   28.145   0.9585 -1.177664 1.210208 
1 1 1    1   15   29 o   22.408   0.6072  515.351   25.898  541.617   32.503  469.687   42.856   23.228   0.6997   21.589   0.9926 1.639238 1.214371 
1 1 1    1   15   30 f   33.330   0.6593  1114.35   41.742  1104.70   51.425  1132.99   71.467   33.156   0.7755   33.505   1.0665 -0.3490372 1.318664 
1 1 1    1   15   31 o   15.845   0.5187  252.003   16.430  259.810   23.665  244.738   22.829   16.081   0.7358   15.608   0.7313 0.4730110 1.037389 
1 1 1    1   15   32 o   7.2902   0.8334   54.505   11.692   68.364   17.180   42.548   15.957   8.2230   1.0446   6.3575   1.2989 1.865455 1.666814 
1 1 1    1   15   33 o   32.784   0.5486  1081.74   35.971  1066.68   50.723  1096.98   51.020   32.554   0.7791   33.015   0.7727 -0.4608803 1.097260 
1 1 1    1   15   34 o   10.806   0.7539  117.580   15.722  115.702   19.722  120.853   26.039   10.706   0.9211   10.907   1.1937 -0.2010813 1.507741 
1 1 1    1   15   35 f   19.527   0.6147  381.764   23.002  374.746   28.565  394.707   38.793   19.297   0.7401   19.757   0.9818 -0.4598866 1.229492 
1 1 1    1   15   36 o   31.511   0.8084  1006.57   50.827  914.450   69.995  1109.32   73.927   29.979   1.1674   33.042   1.1187 -3.063402 1.616856 
1 1 1    1   15   37 o   4.1347   1.7139   5.7566   23.221   5.7566   23.221   0.0000   0.0000   4.1347   1.7139  ?   ?       ?      ? 
1 1 1    1   15   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15   39 o   11.163   1.2681  128.008   28.313  128.008   28.313   0.0000   0.0000   11.163   1.2681  ?   ?       ?      ? 
1 1 1    1   15   40 o   5.4272   1.8429   29.850   23.880   29.850   23.880   0.0000   0.0000   5.4272   1.8429  ?   ?       ?      ? 
1 1 1    1   15   41 f   22.596   0.6429  524.071   27.567  532.252   34.160  508.794   46.678   22.921   0.7452   22.271   1.0480 0.6507683 1.285892 
1 1 1    1   15   42 o   10.196   0.7325  107.311   14.871  112.931   20.475  101.034   21.635   10.496   0.9754   9.8968   1.0930 0.5992031 1.464937 
1 1 1    1   15   43 o   3.7231   1.0505   6.3735   12.278  -3.1972   16.796   17.357   17.993   3.1181   1.3762   4.3281   1.5875 -1.209994 2.100965 
1 1 1    1   15   44 o   5.1378   1.0425   29.259   12.267   42.669   16.572   13.007   18.244   6.2237   1.3686   4.0519   1.5728 2.171807 2.084915 
1 1 1    1   15   45 o   16.067   0.7548  257.580   21.610  243.137   25.084  299.165   42.562   15.384   0.8152   16.750   1.2705 -1.365849 1.509563 
1 1 1    1   15   46 o   6.4324   1.2597   47.063   15.127   44.189   17.405   55.938   30.586   6.2187   1.4294   6.6460   2.0747 -0.4273458 2.519379 
1 1 1    1   15   47 o   4.1613   1.1676  -4.1097   13.663 -17.8088   15.474   44.355   29.105   2.4001   1.1468   5.9224   2.0343 -3.522292 2.335237 
1 1 1    1   15   48 o   4.6947   1.0423   16.161   13.107  -6.5458   16.742   52.111   21.066   2.8668   1.3096   6.5225   1.6218 -3.655711 2.084518 
1 1 1    1   15   49 o   5.5155   1.1679   39.606   14.229   45.700   18.356   30.432   22.523   6.1048   1.5114   4.9261   1.7808 1.178762 2.335721 
1 1 1    1   16    0 o   60.440   0.8466  3670.25   88.423  3679.62  102.064  3642.04  177.046   60.628   0.8417   60.252   1.4692 0.3757553 1.693249 
1 1 1    1   16    1 o   98.159   1.3034  9824.39  220.068  9964.16  254.262  9407.05  439.358   99.700   1.2751   96.618   2.2737 3.081657 2.606836 
1 1 1    1   16    2 o   41.787   0.6933  1741.49   55.222  1725.21   68.264  1772.30   93.931   41.515   0.8222   42.060   1.1166 -0.5449791 1.386659 
1 1 1    1   16    3 o   39.112   0.6662  1558.49   49.394  1620.89   61.498  1445.05   82.914   40.243   0.7641   37.980   1.0915 2.262550 1.332389 
1 1 1    1   16    4 o   9.5253   0.4597   90.035   8.6996   84.674   11.533   97.114   13.252   9.1992   0.6268   9.8514   0.6726 -0.6521578 0.9193951 
1 1 1    1   16    5 o   46.851   0.7461  2221.71   66.429  2275.38   82.562  2123.16  111.870   47.675   0.8659   46.028   1.2152 1.646866 1.492166 
1 1 1    1   16    6 o   54.466   0.8173  2928.06   85.060  2827.97  104.879  3120.43  145.401   53.140   0.9868   55.791   1.3031 -2.650436 1.634573 
1 1 1    1   16    7 o   49.542   0.7964  2469.77   74.298  2491.38   91.089  2426.82  128.426   49.883   0.9130   49.201   1.3051 0.6817856 1.592763 
1 1 1    1   16    8 o   4.8438   0.7245   23.992   6.7892   19.448   9.0786   29.756   10.226   4.3210   1.0588   5.3665   0.9892 -1.045574 1.449014 
1 1 1    1   16    9 o   51.203   0.8222  2628.10   78.792  2630.69   95.845  2622.70  138.384   51.259   0.9349   51.147   1.3528 0.1119690 1.644430 
1 1 1    1   16   10 f   15.323   0.5008  225.815   13.376  216.952   15.357  253.671   27.228   14.726   0.5214   15.919   0.8552 -1.192195 1.001631 
1 1 1    1   16   11 o   64.948   0.9310  4245.25  103.377  4259.77  118.748  4199.79  210.089   65.224   0.9103   64.671   1.6243 0.5531158 1.861980 
1 1 1    1   16   12 o   57.073   0.8837  3243.24   94.434  3202.14  114.537  3330.48  166.880   56.538   1.0129   57.608   1.4484 -1.069668 1.767450 
1 1 1    1   16   13 o   69.008   1.0443  4820.55  134.275  4893.58  163.306  4668.14  235.918   69.871   1.1686   68.145   1.7310 1.725395 2.088551 
1 1 1    1   16   14 o   32.478   0.6760  1077.39   40.300  1111.33   48.627  1002.96   72.012   33.321   0.7297   31.634   1.1382 1.687019 1.352004 
1 1 1    1   16   15 o   26.789   0.6203  732.295   31.016  679.788   53.717  758.554   37.988   26.048   1.0311   27.530   0.6899 -1.482407 1.240670 
1 1 1    1   16   16 o   11.104   0.6085  112.964   12.629  154.082   23.507   96.281   14.973   12.401   0.9478   9.8063   0.7635 2.594979 1.217026 
1 1 1    1   16   17 o   28.480   0.6038  784.752   32.803  903.122   57.123  726.515   40.067   30.022   0.9513   26.938   0.7437 3.084591 1.207545 
1 1 1    1   16   18 o   72.750   1.0632  5324.75  146.490  5310.42  251.175  5332.14  180.336   72.612   1.7296   72.888   1.2371 -0.2753906 2.126443 
1 1 1    1   16   19 o   26.483   0.5904  694.772   29.944  729.410   50.765  676.289   37.083   26.977   0.9409   25.989   0.7134 0.9883461 1.180803 
1 1 1    1   16   20 o   22.020   0.5779  468.832   24.181  539.462   42.468  434.947   29.415   23.199   0.9153   20.841   0.7057 2.358170 1.155760 
1 1 1    1   16   21 o   20.266   0.4824  411.687   19.539  403.189   27.994  419.758   27.283   20.062   0.6977   20.471   0.6664 -0.4096642 0.9648025 
1 1 1    1   16   22 o   52.299   0.6833  2745.51   71.468  2707.20  100.795  2784.24  101.348   51.932   0.9705   52.667   0.9622 -0.7354889 1.366578 
1 1 1    1   16   23 o   19.860   0.4921  394.509   19.513  408.698   28.591  382.136   26.699   20.193   0.7079   19.527   0.6836 0.6657200 0.9841300 
1 1 1    1   16   24 o   45.501   0.6352  2084.23   57.621  2266.86   81.300  1899.90   81.677   47.518   0.8555   43.484   0.9392 4.033440 1.270376 
1 1 1    1   16   25 o   34.720   0.6790  1204.54   44.187  1190.41   53.668  1234.28   77.854   34.439   0.7792   35.001   1.1122 -0.5623589 1.357944 
1 1 1    1   16   26 o   24.617   0.6344  618.813   29.121  636.780   35.579  582.349   50.686   25.192   0.7061   24.042   1.0541 1.150023 1.268761 
1 1 1    1   16   27 o   24.399   0.6209  595.287   28.522  589.399   34.807  607.320   49.763   24.236   0.7181   24.561   1.0130 -0.3244934 1.241733 
1 1 1    1   16   28 o   19.467   0.5793  378.017   21.912  369.044   27.713  392.982   35.791   19.172   0.7227   19.761   0.9056 -0.5894585 1.158619 
1 1 1    1   16   29 o   25.437   0.6266  670.823   30.021  716.239   37.457  589.250   50.200   26.708   0.7012   24.166   1.0386 2.541935 1.253202 
1 1 1    1   16   30 o   41.643   0.7386  1757.97   58.077  1775.84   71.454  1723.20   99.691   42.018   0.8503   41.268   1.2078 0.7496910 1.477123 
1 1 1    1   16   31 o   5.5296   0.9587   32.808   10.711   23.533   15.570   41.141   14.758   4.7959   1.4775   6.2634   1.2220 -1.467463 1.917316 
1 1 1    1   16   32 o   8.4780   0.7806   76.536   12.335   55.398   18.203   94.483   16.773   7.2742   1.2988   9.6818   0.8662 -2.407565 1.561180 
1 1 1    1   16   33 o   21.140   0.7266  449.505   30.720  449.505   30.720   0.0000   0.0000   21.140   0.7266  ?   ?       ?      ? 
1 1 1    1   16   34 f   2.5820   1.2025 -13.6642   15.134 -13.6642   15.134   0.0000   0.0000   2.5820   1.2025  ?   ?       ?      ? 
1 1 1    1   16   35 o   13.712   1.1788  191.235   32.327  191.235   32.327   0.0000   0.0000   13.712   1.1788  ?   ?       ?      ? 
1 1 1    1   16   36 o   19.599   1.1021  390.303   43.201  390.303   43.201   0.0000   0.0000   19.599   1.1021  ?   ?       ?      ? 
1 1 1    1   16   37 o   28.686   1.1079  838.076   63.560  838.076   63.560   0.0000   0.0000   28.686   1.1079  ?   ?       ?      ? 
1 1 1    1   16   38 o   10.600   0.8493  117.303   16.872  107.964   28.829  122.168   20.808   10.227   1.4095   10.973   0.9481 -0.7461872 1.698695 
1 1 1    1   16   39 o   14.831   0.6862  216.753   19.807  253.800   32.859  195.608   24.824   15.776   1.0414   13.885   0.8939 1.890793 1.372428 
1 1 1    1   16   40 f   6.6706   1.1459   48.080   14.729   51.524   24.377   46.100   18.484   6.8201   1.7713   6.5211   1.4543 0.2989626 2.291840 
1 1 1    1   16   41 o   16.540   0.5636  277.558   18.590  249.679   25.781  307.751   26.830   15.668   0.8227   17.413   0.7704 -1.744929 1.127124 
1 1 1    1   16   42 o   7.3635   0.9338   59.143   13.052   35.596   18.102   84.639   18.837   5.6709   1.5512   9.0562   1.0400 -3.385235 1.867618 
1 1 1    1   16   43 o   12.155   0.6282  151.598   15.200  132.962   21.175  171.404   21.831   11.369   0.9313   12.941   0.8435 -1.571771 1.256481 
1 1 1    1   16   44 o   18.652   0.5352  355.469   19.965  353.319   28.113  357.656   28.359   18.595   0.7559   18.708   0.7579 -0.1126842 1.070467 
1 1 1    1   16   45 o   3.3006   1.0315  -1.7992   12.769  -2.4824   15.766  -0.4965   21.769   3.0097   1.3305   3.5915   1.5765 -0.5818291 2.062941 
1 1 1    1   16   46 o   4.3366   1.1033   20.029   12.830   27.117   15.581   5.0998   22.613   4.8557   1.4746   3.8174   1.6416 1.038281 2.206671 
1 1 1    1   16   47 o   4.6501   1.1469   24.926   12.963   27.746   15.681   18.840   23.037   4.8714   1.4794   4.4287   1.7529 0.4426999 2.293725 
1 1 1    1   16   48 o   9.0673   0.9487   97.694   15.621  108.977   19.897   79.565   25.221   10.070   0.9880   8.0650   1.6198 2.004638 1.897359 
1 1 1    1   16   49 o   3.8390   1.0631   11.316   12.426  -0.0734   16.378   26.768   19.076   3.0404   1.3495   4.6376   1.6431 -1.597133 2.126272 
1 1 1    1   17    0 o   6.7407   0.8554   45.486   11.531   0.0000   0.0000   45.486   11.531  ?   ?    6.7407   0.8554      ?      ? 
1 1 1    1   17    1 o   7.9060   0.7947   62.563   12.566   0.0000   0.0000   62.563   12.566  ?   ?    7.9060   0.7947      ?      ? 
1 1 1    1   17    2 o   11.549   0.7507  133.496   17.341   0.0000   0.0000  133.496   17.341  ?   ?    11.549   0.7507      ?      ? 
1 1 1    1   17    3 o   5.0408   0.8077   25.434   8.1433   0.0000   0.0000   25.434   8.1433  ?   ?    5.0408   0.8077      ?      ? 
1 1 1    1   17    4 o   43.547   0.7215  1947.22   59.291  2057.49   73.837  1747.05   99.486   45.338   0.8143   41.756   1.1913 3.582367 1.442985 
1 1 1    1   17    5 o   44.745   0.6819  2031.26   54.126  2063.24   63.575  1947.01  103.182   45.407   0.7001   44.083   1.1703 1.324551 1.363720 
1 1 1    1   17    6 o   37.202   0.6098  1392.95   40.575  1402.38   47.781  1368.57   76.834   37.438   0.6381   36.966   1.0392 0.4714928 1.219532 
1 1 1    1   17    7 o   51.695   0.7441  2641.00   67.922  2601.70   78.958  2752.84  133.203   50.985   0.7743   52.406   1.2709 -1.421310 1.488189 
1 1 1    1   17    8 o   78.133   1.0235  5973.50  140.237  5817.46  162.000  6440.08  280.122   76.205   1.0629   80.060   1.7494 -3.854599 2.047038 
1 1 1    1   17    9 f   29.525   0.5754  859.755   29.368  847.312   33.760  898.460   59.541   29.101   0.5801   29.950   0.9940 -0.8493881 1.150873 
1 1 1    1   17   10 o   57.260   0.8269  3246.77   81.779  3208.54   94.043  3365.33  165.620   56.610   0.8306   57.910   1.4300 -1.299145 1.653719 
1 1 1    1   17   11 o   41.369   0.6717  1678.33   47.703  1645.56   54.594  1784.11   98.091   40.549   0.6732   42.189   1.1625 -1.639366 1.343372 
1 1 1    1   17   12 o   24.965   0.6480  658.942   29.061  712.358   35.063  541.728   51.939   26.680   0.6571   23.250   1.1170 3.430027 1.295916 
1 1 1    1   17   13 o   50.284   0.8129  2510.06   76.522  2466.30   92.691  2603.71  135.603   49.623   0.9340   50.945   1.3309 -1.322491 1.625873 
1 1 1    1   17   14 o   56.855   1.0397  3250.87  118.078  3392.25  165.552  3104.48  168.460   58.123   1.4242   55.587   1.5153 2.535118 2.079494 
1 1 1    1   17   15 o   48.506   0.7985  2359.72   73.127  2358.11  126.289  2360.54   89.694   48.471   1.3027   48.540   0.9239 -0.6932831E-01 1.597088 
1 1 1    1   17   16 o   12.808   0.5899  157.055   14.104  184.368   25.784  145.394   16.847   13.564   0.9505   12.051   0.6990 1.513005 1.179816 
1 1 1    1   17   17 o   25.114   0.6948  631.483   34.899   0.0000   0.0000  631.483   34.899  ?   ?    25.114   0.6948      ?      ? 
1 1 1    1   17   18 o   29.322   0.6084  850.467   34.235  899.901   57.875  823.860   42.460   29.962   0.9658   28.683   0.7402 1.279522 1.216815 
1 1 1    1   17   19 o   30.378   0.6238  914.268   36.111  960.396   61.893  890.463   44.462   30.942   1.0001   29.815   0.7456 1.127287 1.247500 
1 1 1    1   17   20 o   15.971   0.5708  253.247   17.749  245.338   22.483  266.326   28.913   15.648   0.7184   16.295   0.8872 -0.6471491 1.141582 
1 1 1    1   17   21 o   17.558   0.4890  308.247   17.107  346.747   24.781  273.196   23.646   18.604   0.6660   16.511   0.7161 2.092924 0.9779142 
1 1 1    1   17   22 o   31.620   0.5320  1002.66   33.620  1054.35   47.778  951.967   47.317   32.429   0.7367   30.811   0.7679 1.618132 1.064076 
1 1 1    1   17   23 o   10.778   0.5676  117.559   11.917  112.073   18.914  121.171   15.345   10.563   0.8953   10.993   0.6980 -0.4298582 1.135189 
1 1 1    1   17   24 o   28.146   0.5128  794.682   28.847  832.800   41.073  757.575   40.524   28.814   0.7127   27.478   0.7374 1.335119 1.025545 
1 1 1    1   17   25 o   41.390   0.5981  1721.46   49.511  1729.85   69.871  1712.99   70.168   41.493   0.8420   41.288   0.8497 0.2045555 1.196232 
1 1 1    1   17   26 o   21.181   0.6398  467.477   25.032  498.267   30.676  406.103   43.309   22.287   0.6882   20.075   1.0787 2.212029 1.279503 
1 1 1    1   17   27 o   18.373   0.6309  336.748   21.776  331.379   26.480  347.964   38.272   18.167   0.7288   18.578   1.0300 -0.4115429 1.261779 
1 1 1    1   17   28 o   17.594   0.7324  310.939   25.772  310.939   25.772   0.0000   0.0000   17.594   0.7324  ?   ?       ?      ? 
1 1 1    1   17   29 o   12.215   0.8302  150.016   20.282  150.016   20.282   0.0000   0.0000   12.215   0.8302  ?   ?       ?      ? 
1 1 1    1   17   30 o   27.883   0.7351  781.692   40.992  781.692   40.992   0.0000   0.0000   27.883   0.7351  ?   ?       ?      ? 
1 1 1    1   17   31 o   21.713   0.7182  473.992   31.189  473.992   31.189   0.0000   0.0000   21.713   0.7182  ?   ?       ?      ? 
1 1 1    1   17   32 o   10.890   0.8773  119.593   19.107  119.593   19.107   0.0000   0.0000   10.890   0.8773  ?   ?       ?      ? 
1 1 1    1   17   33 o   26.788   0.7388  722.051   39.580  722.051   39.580   0.0000   0.0000   26.788   0.7388  ?   ?       ?      ? 
1 1 1    1   17   34 f   33.119   0.7846  1104.94   51.972  1104.94   51.972   0.0000   0.0000   33.119   0.7846  ?   ?       ?      ? 
1 1 1    1   17   35 f   38.474   0.7471  1529.96   53.480  1423.40   93.052  1582.52   65.351   37.346   1.2458   39.603   0.8251 -2.256783 1.494261 
1 1 1    1   17   36 o   9.2109   0.9910   93.493   15.317   78.091   28.969   99.470   18.046   8.5072   1.7606   9.9145   0.9101 -1.407287 1.981911 
1 1 1    1   17   37 o   7.0439   1.0538   41.175   14.392   93.071   27.013   20.605   17.007   9.4965   1.4223   4.5912   1.5553 4.905327 2.107549 
1 1 1    1   17   38 o   13.879   0.6998  196.949   18.323  192.863   31.477  199.043   22.534   13.730   1.1463   14.029   0.8031 -0.2992296 1.399676 
1 1 1    1   17   39 o   13.086   0.7106  172.070   17.632  183.340   30.597  166.467   21.574   13.362   1.1449   12.810   0.8421 0.5527010 1.421236 
1 1 1    1   17   40 o   4.4394   1.0071   17.000   11.429   34.510   16.634   1.3384   15.732   5.6261   1.4641   3.2527   1.3831 2.373490 2.014137 
1 1 1    1   17   41 o   18.477   0.5330  346.720   19.695  346.203   27.943  347.230   27.764   18.462   0.7568   18.492   0.7507 -0.2965164E-01 1.065972 
1 1 1    1   17   42 o   6.4894   0.9808   46.101   12.335   47.844   17.893   44.522   17.026   6.6047   1.3982   6.3740   1.3759 0.2306504 1.961638 
1 1 1    1   17   43 o   7.7133   0.8980   67.857   12.669   38.783   18.409   94.021   17.463   5.8727   1.5461   9.5539   0.9139 -3.681241 1.796014 
1 1 1    1   17   44 o   4.9318   1.0097   25.305   11.423   42.098   16.855   11.040   15.535   6.1309   1.4047   3.7328   1.4507 2.398133 2.019340 
1 1 1    1   17   45 o   16.308   0.5462  274.542   17.814  274.139   25.316  274.938   25.071   16.293   0.7769   16.323   0.7680 -0.2964020E-01 1.092383 
1 1 1    1   17   46 o   3.1387   0.9963  -3.7642   12.301  -5.6937   15.129  -0.0001   21.130   2.7761   1.2591   3.5014   1.5445 -0.7253435 1.992700 
1 1 1    1   17   47 f   7.4127   1.0425   62.708   14.339   59.285   17.479   69.753   25.073   7.3326   1.1919   7.4927   1.7108 -0.1601281 2.085010 
1 1 1    1   17   48 o   5.6786   1.0972   37.211   13.707   18.979   17.848   63.420   21.400   4.1571   1.5701   7.2001   1.5331 -3.042985 2.194454 
1 1 1    1   18    0 o   49.535   0.8001  2514.56   73.795  2621.72   90.376  2300.16  127.830   51.173   0.8830   47.896   1.3344 3.276669 1.600162 
1 1 1    1   18    1 o   34.419   0.7164  1187.44   49.269  1239.00   69.402  1135.06   69.954   35.174   0.9866   33.663   1.0390 1.510284 1.432790 
1 1 1    1   18    2 f   6.7055   0.6143   44.812   8.1938   46.903   12.349   43.167   10.952   6.8443   0.9021   6.5667   0.8339 0.2776060 1.228504 
1 1 1    1   18    3 o   59.494   1.0244  3549.12  121.702  3829.74  174.419  3282.86  169.895   61.789   1.4114   57.198   1.4851 4.590996 2.048828 
1 1 1    1   18    4 o   37.823   0.7644  1430.35   57.660  1469.41   85.288  1397.48   78.253   38.295   1.1136   37.350   1.0476 0.9447556 1.528855 
1 1 1    1   18    5 o   69.531   1.1756  4857.34  163.284  4839.75  236.551  4873.35  225.670   69.403   1.7042   69.659   1.6198 -0.2564774 2.351185 
1 1 1    1   18    6 o   82.101   1.3463  6779.75  220.952  6849.37  318.232  6714.95  307.015   82.501   1.9286   81.701   1.8789 0.8005142 2.692569 
1 1 1    1   18    7 o   9.9182   0.5806   97.315   11.316  104.562   18.016   92.594   14.542   10.219   0.8815   9.6178   0.7560 0.6008959 1.161290 
1 1 1    1   18    8 o   59.689   1.0598  3584.53  126.246  3377.89  180.734  3781.42  176.422   57.996   1.5582   61.382   1.4371 -3.385853 2.119673 
1 1 1    1   18    9 o   73.846   1.0896  5505.71  151.206  5564.92  185.119  5387.02  262.095   74.499   1.2424   73.194   1.7904 1.305275 2.179268 
1 1 1    1   18   10 o   13.991   0.5202  192.603   13.142  188.340   15.461  203.705   24.949   13.720   0.5634   14.263   0.8746 -0.5431309 1.040380 
1 1 1    1   18   11 o   63.430   0.9104  4029.32   99.242  4023.10  114.134  4048.59  200.934   63.380   0.9004   63.480   1.5827 -0.1001244 1.820856 
1 1 1    1   18   12 o   99.721   1.4003 10021.52  262.222 10014.35  319.953 10036.20  457.641   99.805   1.6029   99.636   2.2966 0.1694641 2.800613 
1 1 1    1   18   13 o   36.863   0.6998  1370.16   47.889  1384.69   57.982  1338.97   84.943   37.187   0.7796   36.538   1.1624 0.6484489 1.399611 
1 1 1    1   18   14 o   71.843   1.0711  5225.99  144.729  5075.65  249.934  5301.84  177.521   70.995   1.7602   72.691   1.2211 -1.696030 2.142280 
1 1 1    1   18   15 o   17.774   0.6096  331.434   19.598  280.237   34.930  354.956   23.676   16.718   1.0447   18.831   0.6286 -2.113363 1.219249 
1 1 1    1   18   16 f   47.258   0.7923  2247.56   70.548  2219.32  121.943  2261.77   86.492   47.008   1.2970   47.507   0.9103 -0.4994392 1.584606 
1 1 1    1   18   17 o   57.895   0.9000  3402.11   98.413  3258.00  167.910  3477.52  121.462   56.906   1.4753   58.883   1.0314 -1.976974 1.800088 
1 1 1    1   18   18 o   35.647   0.6684  1284.26   45.258  1243.96   76.559  1305.91   56.112   35.196   1.0876   36.099   0.7772 -0.9026604 1.336764 
1 1 1    1   18   19 o   3.3780   0.9448   7.2218   8.0645   0.9215   18.804   8.6417   8.9272   3.5928   1.5192   3.1633   1.1237 0.4295301 1.889635 
1 1 1    1   18   20 o   35.807   0.5568  1285.84   39.871  1304.66   56.134  1266.68   56.641   36.073   0.7781   35.542   0.7968 0.5312233 1.113693 
1 1 1    1   18   21 o   20.460   0.4805  420.451   19.619  396.642   28.096  443.108   27.408   19.891   0.7062   21.028   0.6517 -1.136688 0.9609764 
1 1 1    1   18   22 o   40.487   0.5927  1646.53   47.966  1706.13   67.674  1586.36   67.995   41.227   0.8208   39.747   0.8554 1.479988 1.185439 
1 1 1    1   18   23 o   32.205   0.5385  1040.98   34.683  1044.04   48.723  1037.84   49.383   32.254   0.7553   32.156   0.7679 0.9766006E-01 1.077066 
1 1 1    1   18   24 o   15.690   0.5185  247.844   16.191  220.031   22.904  275.628   22.892   14.804   0.7736   16.575   0.6905 -1.771814 1.036972 
1 1 1    1   18   25 o   29.815   0.6676  895.782   36.810  898.380   44.350  890.031   65.990   29.918   0.7412   29.712   1.1105 0.2066002 1.335127 
1 1 1    1   18   26 o   12.936   0.7759  168.111   20.074  168.111   20.074   0.0000   0.0000   12.936   0.7759  ?   ?       ?      ? 
1 1 1    1   18   27 o   9.9362   0.9148   99.419   18.179   99.419   18.179   0.0000   0.0000   9.9362   0.9148  ?   ?       ?      ? 
1 1 1    1   18   28 f   22.140   0.7147  492.186   31.647  492.186   31.647   0.0000   0.0000   22.140   0.7147  ?   ?       ?      ? 
1 1 1    1   18   29 o   32.017   0.7599  1030.97   48.658  1030.97   48.658   0.0000   0.0000   32.017   0.7599  ?   ?       ?      ? 
1 1 1    1   18   30 o   13.448   0.7910  182.038   21.275  182.038   21.275   0.0000   0.0000   13.448   0.7910  ?   ?       ?      ? 
1 1 1    1   18   31 o   26.568   0.6161  706.042   31.222  693.132   38.561  730.620   53.204   26.250   0.7345   26.886   0.9894 -0.6361542 1.232257 
1 1 1    1   18   32 o   17.327   0.5241  302.540   18.132  292.090   26.107  312.278   25.202   17.034   0.7663   17.620   0.7151 -0.5863800 1.048164 
1 1 1    1   18   33 o   9.1141   0.7039   83.908   12.799   92.493   18.475   75.987   17.747   9.5647   0.9658   8.6635   1.0243 0.9012403 1.407792 
1 1 1    1   18   34 o   20.100   0.5188  407.760   20.806  379.246   29.652  435.411   29.200   19.400   0.7642   20.799   0.7020 -1.399347 1.037682 
1 1 1    1   18   35 o   5.8949   1.1776   36.622   13.529   36.136   25.749   36.808   15.901   5.9135   1.9106   5.8764   1.3770 0.3707647E-01 2.355134 
1 1 1    1   18   36 o   16.647   0.6690  271.871   20.592  305.059   37.949  258.022   24.515   17.304   1.0965   15.990   0.7666 1.314262 1.337924 
1 1 1    1   18   37 o   3.7704   1.0767   7.5922   12.367  -2.7963   22.160   12.292   14.905   3.6679   1.6008   3.8730   1.4404 -0.2050467 2.153477 
1 1 1    1   18   38 o   11.123   0.7636  123.633   16.068  135.389   28.173  117.965   19.562   11.470   1.2281   10.776   0.9077 0.6939135 1.527152 
1 1 1    1   18   39 o   13.428   0.7114  185.782   18.049  180.848   30.834  188.355   22.262   13.239   1.1646   13.618   0.8174 -0.3791237 1.422781 
1 1 1    1   18   40 o   21.442   0.5296  466.573   22.708  455.745   32.122  477.389   32.106   21.189   0.7580   21.694   0.7400 -0.5048790 1.059291 
1 1 1    1   18   41 o   14.685   0.5643  220.001   16.563  213.777   23.538  226.106   23.312   14.473   0.8131   14.896   0.7825 -0.4225864 1.128501 
1 1 1    1   18   42 o   16.072   0.5551  264.180   17.809  247.350   25.294  280.727   25.080   15.552   0.8132   16.593   0.7557 -1.041203 1.110161 
1 1 1    1   18   43 o   6.6194   0.9345   49.446   12.045   31.191   17.382   66.309   16.705   5.2682   1.5476   7.9705   1.0479 -2.702375 1.869036 
1 1 1    1   18   44 o   10.836   0.6445  122.301   13.950  118.268   19.995  126.126   19.472   10.649   0.9389   11.023   0.8833 -0.3742304 1.289031 
1 1 1    1   18   45 o   9.4295   0.7042   94.219   13.059  116.211   18.861   73.966   18.100   10.539   0.8949   8.3203   1.0877 2.218425 1.408498 
1 1 1    1   18   46 o   4.9062   1.0993   18.821   13.041   2.0081   15.801   54.741   23.096   3.1620   1.3660   6.6504   1.7227 -3.488455 2.198508 
1 1 1    1   18   47 o   6.7771   1.1012   60.714   15.136   75.250   19.108   36.236   24.797   8.2547   1.1574   5.2995   1.8738 2.955134 2.202465 
1 1 1    1   18   48 o   5.8982   1.5297   43.689   18.198   43.689   18.198   0.0000   0.0000   5.8982   1.5297  ?   ?       ?      ? 
1 1 1    1   19    0 o   66.265   0.9136  4375.00  104.864  4346.46  120.916  4461.62  210.624   65.879   0.9177   66.650   1.5801 -0.7707596 1.827243 
1 1 1    1   19    1 o   34.808   0.6070  1235.79   36.211  1257.94   41.795  1169.12   72.513   35.457   0.5894   34.159   1.0614 1.297977 1.214077 
1 1 1    1   19    2 o   38.165   0.6426  1493.69   42.204  1529.24   48.886  1389.67   83.626   39.092   0.6253   37.237   1.1229 1.854942 1.285236 
1 1 1    1   19    3 o   17.312   0.4990  317.090   15.042  337.584   17.735  264.563   28.393   18.370   0.4827   16.255   0.8734 2.115158 0.9979169 
1 1 1    1   19    4 o   90.349   1.2163  8367.44  189.377  8532.97  219.332  7882.55  375.392   92.260   1.1887   88.437   2.1224 3.823387 2.432558 
1 1 1    1   19    5 o   30.936   0.5713  982.850   31.480  1014.66   37.233  903.103   58.955   31.844   0.5846   30.027   0.9817 1.817575 1.142587 
1 1 1    1   19    6 o   39.319   0.6690  1573.60   50.132  1637.14   62.799  1461.98   83.238   40.441   0.7764   38.197   1.0896 2.243793 1.337940 
1 1 1    1   19    7 o   13.239   0.7229  175.424   19.141   0.0000   0.0000  175.424   19.141  ?   ?    13.239   0.7229      ?      ? 
1 1 1    1   19    8 o   42.003   0.8185  1766.70   68.687  1809.96   99.965  1728.01   94.537   42.488   1.1764   41.519   1.1385 0.9696617 1.637085 
1 1 1    1   19    9 o   58.608   1.0382  3451.11  121.652  3397.99  173.558  3502.41  170.565   58.160   1.4921   59.055   1.4441 -0.8953362 2.076471 
1 1 1    1   19   10 o   24.856   0.9358  618.986   46.522   0.0000   0.0000  618.986   46.522  ?   ?    24.856   0.9358      ?      ? 
1 1 1    1   19   11 o   39.851   1.1641  1592.85   92.785   0.0000   0.0000  1592.85   92.785  ?   ?    39.851   1.1641      ?      ? 
1 1 1    1   19   12 o   17.530   0.9228  307.908   32.354   0.0000   0.0000  307.908   32.354  ?   ?    17.530   0.9228      ?      ? 
1 1 1    1   19   13 o   41.701   1.2166  1745.42  101.468   0.0000   0.0000  1745.42  101.468  ?   ?    41.701   1.2166      ?      ? 
1 1 1    1   19   14 o   17.308   0.6434  299.895   22.271   0.0000   0.0000  299.895   22.271  ?   ?    17.308   0.6434      ?      ? 
1 1 1    1   19   15 o   14.142   0.5925  173.257   15.227  271.163   30.347  140.311   17.604   16.448   0.9225   11.836   0.7436 4.611589 1.184923 
1 1 1    1   19   16 o   60.945   0.9244  3699.74  106.683  3846.57  184.823  3626.37  130.644   61.789   1.4956   60.100   1.0869 1.689003 1.848808 
1 1 1    1   19   17 o   16.173   0.5721  255.110   17.316  282.193   31.137  242.984   20.835   16.771   0.9283   15.574   0.6689 1.196157 1.144185 
1 1 1    1   19   18 o   55.999   0.8647  3120.08   92.383  3271.84  157.847  3041.01  113.934   56.975   1.3852   55.024   1.0353 1.950962 1.729391 
1 1 1    1   19   19 o   20.300   0.5790  407.115   22.416  433.868   38.473  393.365   27.581   20.789   0.9253   19.811   0.6961 0.9772129 1.157922 
1 1 1    1   19   20 o   21.417   0.4854  459.807   20.792  451.700   29.306  468.024   29.503   21.227   0.6903   21.607   0.6827 -0.3807259 0.9708876 
1 1 1    1   19   21 o   4.4834   0.9355   21.052   9.2482   12.829   14.614   26.544   11.944   3.9358   1.4327   5.0311   1.2032 -1.095295 1.870913 
1 1 1    1   19   22 o   16.391   0.7152  269.537   23.444  269.537   23.444   0.0000   0.0000   16.391   0.7152  ?   ?       ?      ? 
1 1 1    1   19   23 o   17.098   0.7111  293.327   24.317  293.327   24.317   0.0000   0.0000   17.098   0.7111  ?   ?       ?      ? 
1 1 1    1   19   24 o   22.707   0.7021  517.324   31.884  517.324   31.884   0.0000   0.0000   22.707   0.7021  ?   ?       ?      ? 
1 1 1    1   19   25 o   10.261   0.8719  105.918   17.892  105.918   17.892   0.0000   0.0000   10.261   0.8719  ?   ?       ?      ? 
1 1 1    1   19   26 o   36.209   0.7943  1317.92   57.518  1317.92   57.518   0.0000   0.0000   36.209   0.7943  ?   ?       ?      ? 
1 1 1    1   19   27 o   25.500   0.7176  652.932   36.599  652.932   36.599   0.0000   0.0000   25.500   0.7176  ?   ?       ?      ? 
1 1 1    1   19   28 o   36.609   0.7045  1334.56   48.188  1301.42   58.192  1406.88   85.958   35.957   0.8092   37.261   1.1535 -1.303173 1.408991 
1 1 1    1   19   29 f   20.613   0.6220  441.975   24.100  473.326   30.045  385.399   40.360   21.702   0.6922   19.523   1.0336 2.178726 1.244019 
1 1 1    1   19   30 o   9.3468   0.7559   85.109   13.857   70.720   17.657  108.183   22.359   8.3586   1.0562   10.335   1.0817 -1.976445 1.511835 
1 1 1    1   19   31 o   11.426   0.7146  134.657   15.636  142.085   19.802  122.355   25.484   11.873   0.8339   10.978   1.1607 0.8952980 1.429184 
1 1 1    1   19   32 o   40.101   0.5973  1621.56   47.901  1590.63   67.518  1652.91   67.968   39.714   0.8500   40.489   0.8393 -0.7742996 1.194610 
1 1 1    1   19   33 o   29.735   0.5379  891.616   31.947  945.737   45.192  837.556   45.167   30.644   0.7374   28.825   0.7835 1.818966 1.075879 
1 1 1    1   19   34 o   25.450   0.6635  663.754   31.273  633.050   55.278  678.208   37.926   24.952   1.1077   25.948   0.7308 -0.9957981 1.327046 
1 1 1    1   19   35 o   39.528   0.7411  1590.75   55.005  1584.09   95.768  1594.03   67.194   39.351   1.2169   39.705   0.8462 -0.3543205 1.482136 
1 1 1    1   19   36 o   8.4488   1.0428   80.018   14.978   64.942   28.139   85.978   17.692   7.6963   1.8508   9.2014   0.9614 -1.505163 2.085591 
1 1 1    1   19   37 o   13.018   0.7172  166.738   17.623  190.873   31.333  155.569   21.314   13.648   1.1479   12.387   0.8603 1.261181 1.434498 
1 1 1    1   19   38 o   13.259   0.7041  177.648   17.631  186.307   30.723  173.397   21.529   13.451   1.1420   13.068   0.8238 0.3838539 1.408102 
1 1 1    1   19   39 o   17.498   0.6493  312.672   21.552  313.104   36.805  312.446   26.588   17.449   1.0546   17.548   0.7576 -0.9927177E-01 1.298530 
1 1 1    1   19   40 o   7.1349   0.8938   54.161   12.438   53.068   18.228   55.113   17.014   6.9933   1.3522   7.2765   1.1691 -0.2832193 1.787522 
1 1 1    1   19   41 o   4.9220   1.0372   26.587   11.366   17.592   16.815   34.152   15.422   4.2798   1.5398   5.5643   1.3899 -1.284422 2.074337 
1 1 1    1   19   42 o   3.2560   0.9590   3.6582   10.473  -0.7013   15.213   7.5865   14.441   3.0613   1.3314   3.4508   1.3807 -0.3894684 1.918034 
1 1 1    1   19   43 o   5.4757   1.0240   34.052   11.403   31.728   16.509   36.172   15.768   5.2864   1.4948   5.6650   1.3998 -0.3785658 2.047906 
1 1 1    1   19   44 o   3.8017   1.0185   12.688   10.772   18.303   15.760   7.7656   14.757   4.1791   1.4921   3.4242   1.3866 0.7548130 2.036938 
1 1 1    1   19   45 o   10.299   0.6542  111.648   13.471  114.916   19.348  108.574   18.766   10.444   0.9263   10.153   0.9241 0.2911587 1.308440 
1 1 1    1   19   46 o   6.5041   1.0863   54.223   13.942   61.917   17.102   38.980   24.072   7.5117   1.1384   5.4965   1.8504 2.015243 2.172502 
1 1 1    1   19   47 o   2.7940   0.9212 -10.1455   12.602  -6.1138   16.495 -15.7976   19.530   2.8186   1.2922   2.7694   1.3133 0.4916501E-01 1.842400 
1 1 1    1   20    0 o   16.835   0.5005  294.496   14.169  304.390   16.286  263.694   28.736   17.443   0.4668   16.227   0.8855 1.216381 1.000985 
1 1 1    1   20    1 o   52.452   0.7843  2805.88   70.467  2853.01   81.300  2663.53  141.294   53.385   0.7615   51.519   1.3713 1.865715 1.568514 
1 1 1    1   20    2 o   92.809   1.2265  8692.94  196.811  8723.34  227.338  8602.00  393.204   93.267   1.2187   92.350   2.1289 0.9172440 2.453053 
1 1 1    1   20    3 o   16.350   0.5298  294.886   14.603  325.149   17.166  215.638   27.778   18.028   0.4761   14.672   0.9467 3.356101 1.059638 
1 1 1    1   20    4 o   31.247   0.5669  983.564   31.327  990.442   36.647  964.898   60.372   31.461   0.5824   31.033   0.9727 0.4273415 1.133743 
1 1 1    1   20    5 o   43.189   0.6913  1912.54   52.224  1961.50   61.027  1778.61  100.937   44.267   0.6893   42.110   1.1985 2.156483 1.382571 
1 1 1    1   20    6 o   52.401   0.9450  2751.11   99.037  2751.11   99.037   0.0000   0.0000   52.401   0.9450  ?   ?       ?      ? 
1 1 1    1   20    7 o   39.340   0.8013  1549.80   63.043  1549.80   63.043   0.0000   0.0000   39.340   0.8013  ?   ?       ?      ? 
1 1 1    1   20    8 o   18.593   0.4981  340.051   18.359  298.118   24.138  397.593   28.276   17.257   0.6994   19.929   0.7094 -2.671860 0.9962120 
1 1 1    1   20    9 o   18.391   0.4610  323.690   15.835  299.667   18.923  379.812   28.923   17.305   0.5468   19.476   0.7425 -2.171461 0.9220968 
1 1 1    1   20   10 o   50.302   0.9333  2535.65   93.897  2535.65   93.897   0.0000   0.0000   50.302   0.9333  ?   ?       ?      ? 
1 1 1    1   20   11 o   13.844   0.5554  190.182   15.102  183.053   19.426  201.069   24.007   13.521   0.7184   14.167   0.8473 -0.6460838 1.110855 
1 1 1    1   20   12 o   7.4926   1.0312   56.294   15.453   0.0000   0.0000   56.294   15.453  ?   ?    7.4926   1.0312      ?      ? 
1 1 1    1   20   13 o   59.429   1.0602  3543.02  126.017   0.0000   0.0000  3543.02  126.017  ?   ?    59.429   1.0602      ?      ? 
1 1 1    1   20   14 o   32.041   0.7465  1028.55   47.839   0.0000   0.0000  1028.55   47.839  ?   ?    32.041   0.7465      ?      ? 
1 1 1    1   20   15 o   25.408   0.7009  646.784   35.616   0.0000   0.0000  646.784   35.616  ?   ?    25.408   0.7009      ?      ? 
1 1 1    1   20   16 f   41.217   0.8417  1703.76   69.382   0.0000   0.0000  1703.76   69.382  ?   ?    41.217   0.8417      ?      ? 
1 1 1    1   20   17 o   39.420   0.8218  1558.65   64.795   0.0000   0.0000  1558.65   64.795  ?   ?    39.420   0.8218      ?      ? 
1 1 1    1   20   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   20   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   20   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   20   21 o   8.5421   0.9820   73.439   16.776   73.439   16.776   0.0000   0.0000   8.5421   0.9820  ?   ?       ?      ? 
1 1 1    1   20   22 o   42.660   0.8539  1828.57   72.851  1828.57   72.851   0.0000   0.0000   42.660   0.8539  ?   ?       ?      ? 
1 1 1    1   20   23 o   11.557   0.8077  134.194   18.669  134.194   18.669   0.0000   0.0000   11.557   0.8077  ?   ?       ?      ? 
1 1 1    1   20   24 o   5.7252   0.8849   35.074   9.7802   30.028   14.964   38.836   12.922   5.3392   1.3884   6.1112   1.0976 -0.7720098 1.769805 
1 1 1    1   20   25 o   40.559   0.5951  1654.41   48.267  1656.97   67.898  1651.80   68.628   40.592   0.8363   40.526   0.8467 0.6615067E-01 1.190111 
1 1 1    1   20   26 f   20.529   0.5047  423.207   20.722  415.145   29.163  431.427   29.449   20.331   0.7172   20.727   0.7104 -0.3957062 1.009479 
1 1 1    1   20   27 o   26.769   0.6645  726.662   32.640  732.401   39.145  713.565   59.130   26.991   0.7251   26.547   1.1137 0.4443474 1.328944 
1 1 1    1   20   28 o   13.350   0.7041  174.635   17.506  165.803   20.966  194.971   31.814   12.832   0.8170   13.868   1.1471 -1.036230 1.408242 
1 1 1    1   20   29 o   17.477   0.7280  307.237   25.447  307.237   25.447   0.0000   0.0000   17.477   0.7280  ?   ?       ?      ? 
1 1 1    1   20   30 o   25.685   0.6146  664.566   30.175  662.656   37.498  668.075   50.826   25.665   0.7305   25.705   0.9886 -0.4057503E-01 1.229268 
1 1 1    1   20   31 o   22.037   0.6134  492.546   25.874  499.217   32.347  480.697   43.112   22.274   0.7261   21.800   0.9888 0.4743843 1.226775 
1 1 1    1   20   32 o   5.3850   1.0295   30.866   11.428   26.319   16.408   35.150   15.927   5.0257   1.5104   5.7444   1.3992 -0.7187548 2.058913 
1 1 1    1   20   33 o   14.585   0.5586  214.618   16.283  205.974   23.051  223.229   23.006   14.289   0.8066   14.881   0.7730 -0.5917759 1.117199 
1 1 1    1   20   34 o   7.7666   1.0119   59.118   14.015   73.950   26.827   53.551   16.436   8.2870   1.6762   7.2462   1.1341 1.040799 2.023841 
1 1 1    1   20   35 o   21.473   0.6487  461.938   25.999  483.030   46.363  452.263   31.400   21.775   1.0646   21.170   0.7416 0.6043682 1.297444 
1 1 1    1   20   36 o   4.9524   1.1957   20.214   12.863   36.038   25.481   14.803   14.901   5.8560   1.9014   4.0488   1.4503 1.807143 2.391430 
1 1 1    1   20   37 o   16.218   0.6508  265.575   20.026  275.470   34.490  260.543   24.596   16.398   1.0517   16.037   0.7668 0.3605461 1.301551 
1 1 1    1   20   38 o   13.557   0.6957  187.956   17.773  189.099   30.782  187.384   21.768   13.533   1.1372   13.580   0.8015 -0.4633713E-01 1.391302 
1 1 1    1   20   39 o   7.2112   0.8707   55.088   12.239   53.790   17.937   56.219   16.743   7.0603   1.3188   7.3621   1.1371 -0.3018088 1.741307 
1 1 1    1   20   40 o   7.6778   0.7925   61.333   12.162   61.777   17.517   60.919   16.899   7.7001   1.1375   7.6555   1.1037 0.4463100E-01 1.584928 
1 1 1    1   20   41 o   12.086   0.6078  149.976   14.687  152.293   21.085  147.792   20.471   12.175   0.8660   11.998   0.8531 0.1765337 1.215580 
1 1 1    1   20   42 o   4.2214   1.0393   17.973   10.719   21.393   16.192   15.305   14.301   4.4845   1.5176   3.9583   1.4205 0.5262396 2.078682 
1 1 1    1   20   43 o   3.9705   1.0253   15.650   10.675   12.393   15.856   18.350   14.436   3.7902   1.4676   4.1507   1.4323 -0.3604681 2.050695 
1 1 1    1   20   44 o   15.476   0.5491  248.334   16.964  266.796   24.092  230.180   23.890   16.065   0.7498   14.887   0.8024 1.178258 1.098186 
1 1 1    1   20   45 o   4.8701   0.9685   26.700   10.835   43.355   15.660   11.407   15.006   6.1251   1.3175   3.6151   1.4199 2.509964 1.936952 
1 1 1    1   20   46 o   8.4564   0.7590   77.248   12.752   88.437   19.394   68.726   16.925   8.9848   1.0792   7.9280   1.0674 1.056809 1.517927 
1 1 1    1   21    0 f   47.581   0.7651  2362.55   61.304  2448.82   70.573  2097.33  123.742   49.458   0.7135   45.704   1.3537 3.753670 1.530241 
1 1 1    1   21    1 o   33.367   0.5780  1102.79   33.391  1090.83   38.450  1139.48   67.344   33.015   0.5823   33.719   0.9986 -0.7036362 1.155981 
1 1 1    1   21    2 o   38.680   0.6514  1537.20   43.086  1574.68   49.769  1425.07   86.076   39.665   0.6274   37.695   1.1417 1.969517 1.302749 
1 1 1    1   21    3 o   41.988   0.6693  1786.49   48.702  1807.04   56.424  1726.45   96.451   42.488   0.6640   41.487   1.1624 1.000740 1.338687 
1 1 1    1   21    4 o   49.424   0.7647  2517.43   65.126  2587.82   75.579  2314.44  128.347   50.838   0.7433   48.010   1.3367 2.828369 1.529453 
1 1 1    1   21    5 o   36.214   0.6384  1366.40   40.100  1424.59   46.879  1207.74   77.414   37.726   0.6213   34.701   1.1154 3.025078 1.276799 
1 1 1    1   21    6 o   45.831   0.8707  2104.37   79.809  2104.37   79.809   0.0000   0.0000   45.831   0.8707  ?   ?       ?      ? 
1 1 1    1   21    7 o   29.427   0.6992  867.015   41.152  867.015   41.152   0.0000   0.0000   29.427   0.6992  ?   ?       ?      ? 
1 1 1    1   21    8 o   34.648   0.7494  1202.21   51.932  1202.21   51.932   0.0000   0.0000   34.648   0.7494  ?   ?       ?      ? 
1 1 1    1   21    9 o   39.675   0.6788  1589.36   51.446  1617.77   64.212  1538.44   85.968   40.188   0.7989   39.162   1.0976 1.026558 1.357566 
1 1 1    1   21   10 o   32.268   0.6170  1040.44   38.091  1033.33   47.333  1053.52   64.166   32.121   0.7368   32.414   0.9898 -0.2926292 1.233909 
1 1 1    1   21   11 o   45.317   0.7876  2126.20   66.227  2249.63   81.248  1881.83  114.326   47.375   0.8575   43.260   1.3214 4.114967 1.575236 
1 1 1    1   21   12 o   27.656   0.5876  747.608   31.024  705.922   38.052  830.262   53.581   26.544   0.7168   28.768   0.9313 -2.224251 1.175151 
1 1 1    1   21   13 o   21.809   1.0055  477.516   43.858  477.516   43.858   0.0000   0.0000   21.809   1.0055  ?   ?       ?      ? 
1 1 1    1   21   14 o   37.051   1.1395  1380.15   84.441  1380.15   84.441   0.0000   0.0000   37.051   1.1395  ?   ?       ?      ? 
1 1 1    1   21   15 o   34.961   1.1151  1229.10   77.969  1229.10   77.969   0.0000   0.0000   34.961   1.1151  ?   ?       ?      ? 
1 1 1    1   21   16 o   45.995   1.2371  2131.72  113.804  2131.72  113.804   0.0000   0.0000   45.995   1.2371  ?   ?       ?      ? 
1 1 1    1   21   17 o   34.472   1.0605  1195.77   73.114  1195.77   73.114   0.0000   0.0000   34.472   1.0605  ?   ?       ?      ? 
1 1 1    1   21   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   21   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   21   20 f   5.7348   1.0679   34.188   11.798   0.0000   0.0000   34.188   11.798  ?   ?    5.7348   1.0679      ?      ? 
1 1 1    1   21   21 o   39.877   0.8270  1597.47   65.959   0.0000   0.0000  1597.47   65.959  ?   ?    39.877   0.8270      ?      ? 
1 1 1    1   21   22 o   28.680   0.7280  825.853   41.758   0.0000   0.0000  825.853   41.758  ?   ?    28.680   0.7280      ?      ? 
1 1 1    1   21   23 o   14.007   0.7038  197.017   19.716   0.0000   0.0000  197.017   19.716  ?   ?    14.007   0.7038      ?      ? 
1 1 1    1   21   24 o   19.135   0.6891  367.482   26.371   0.0000   0.0000  367.482   26.371  ?   ?    19.135   0.6891      ?      ? 
1 1 1    1   21   25 o   29.278   0.7371  861.410   43.159   0.0000   0.0000  861.410   43.159  ?   ?    29.278   0.7371      ?      ? 
1 1 1    1   21   26 f   5.5596   1.2211   32.568   13.206   0.0000   0.0000   32.568   13.206  ?   ?    5.5596   1.2211      ?      ? 
1 1 1    1   21   27 o   20.610   0.7193  430.762   29.535  448.643   40.580  410.621   43.069   21.078   0.9626   20.142   1.0692 0.9358597 1.438664 
1 1 1    1   21   28 o   6.9352   1.0415   48.256   13.213   43.326   15.884   59.329   23.805   6.4154   1.2828   7.4549   1.6410 -1.039552 2.082940 
1 1 1    1   21   29 o   17.637   0.6437  297.795   21.087  273.079   25.051  357.887   39.062   16.471   0.7605   18.803   1.0387 -2.331793 1.287351 
1 1 1    1   21   30 o   26.042   0.6158  680.902   30.692  672.776   38.116  695.887   51.761   25.855   0.7371   26.229   0.9867 -0.3741341 1.231640 
1 1 1    1   21   31 o   30.916   0.6364  950.148   37.668  913.437   46.525  1020.01   64.178   30.106   0.7727   31.726   1.0114 -1.620310 1.272809 
1 1 1    1   21   32 o   33.963   0.6688  1162.65   43.226  1151.82   53.369  1183.29   73.700   33.796   0.7896   34.130   1.0797 -0.3339996 1.337617 
1 1 1    1   21   33 o   7.1801   0.8890   54.202   12.350   46.756   17.879   60.997   17.079   6.6224   1.3940   7.7377   1.1036 -1.115232 1.777992 
1 1 1    1   21   34 o   18.982   0.7314  363.499   27.768   0.0000   0.0000  363.499   27.768  ?   ?    18.982   0.7314      ?      ? 
1 1 1    1   21   35 o   18.839   0.6588  357.387   22.973  368.915   41.462  352.280   27.596   19.002   1.0910   18.676   0.7388 0.3255329 1.317614 
1 1 1    1   21   36 o   9.7188   0.8264   98.784   14.857   93.005   26.154  101.536   18.052   9.4493   1.3839   9.9883   0.9037 -0.5389967 1.652842 
1 1 1    1   21   37 o   15.339   0.6431  231.004   18.847  270.861   32.781  211.324   23.034   16.254   1.0084   14.424   0.7985 1.830843 1.286230 
1 1 1    1   21   38 o   14.770   0.6832  229.394   18.713  208.023   32.456  240.036   22.903   14.165   1.1456   15.374   0.7448 -1.208938 1.366450 
1 1 1    1   21   39 o   6.9389   0.9117   55.115   11.942   31.249   17.628   75.354   16.234   5.3194   1.5574   8.5584   0.9484 -3.238938 1.823435 
1 1 1    1   21   40 o   8.9682   0.7265   83.216   12.820  104.299   18.785   64.834   17.540   10.057   0.9339   7.8793   1.1130 2.177745 1.452940 
1 1 1    1   21   41 o   4.3248   1.0359   18.628   10.903   26.813   16.178   11.817   14.759   4.9114   1.5049   3.7382   1.4239 1.173207 2.071799 
1 1 1    1   21   42 o   5.1580   1.0398   30.384   11.207   31.915   16.715   29.134   15.106   5.2622   1.5096   5.0537   1.4302 0.2084823 2.079505 
1 1 1    1   21   43 o   6.0478   0.9267   43.003   11.261   25.408   16.630   57.902   15.303   4.7148   1.5364   7.3807   1.0367 -2.665823 1.853397 
1 1 1    1   21   44 o   11.188   0.6266  131.680   13.960  148.400   20.134  116.199   19.373   11.897   0.8462   10.480   0.9243 1.416266 1.253116 
1 1 1    1   21   45 o   14.434   0.5613  218.439   16.155  241.326   23.217  196.962   22.492   15.191   0.7642   13.676   0.8223 1.514300 1.122565 
1 1 1    1   21   46 o   9.1191   0.7267   91.257   13.174   90.815   19.661   91.616   17.747   9.0521   1.0860   9.1862   0.9659 -0.1340952 1.453444 
1 1 1    1   22    0 o   45.829   0.7023  2093.83   55.417  2082.48   63.728  2129.02  112.225   45.606   0.6987   46.053   1.2184 -0.4479446 1.404533 
1 1 1    1   22    1 o   10.675   0.4993  115.617   9.3286  117.277   10.870  110.979   18.171   10.826   0.5021   10.525   0.8633 0.3014069 0.9986355 
1 1 1    1   22    2 o   37.117   0.6340  1402.67   40.372  1424.32   46.591  1337.42   80.881   37.722   0.6176   36.513   1.1076 1.208450 1.268094 
1 1 1    1   22    3 o   14.116   0.4746  198.842   11.961  198.040   14.030  200.976   22.881   14.068   0.4987   14.165   0.8077 -0.9653950E-01 0.9492174 
1 1 1    1   22    4 o   47.047   0.7491  2289.67   60.499  2360.77   70.145  2083.16  119.540   48.555   0.7223   45.539   1.3125 3.015453 1.498137 
1 1 1    1   22    5 o   3.6046   0.7443   13.331   6.1868   4.8359   9.5778   19.413   8.1045   2.8932   1.1350   4.3161   0.9633 -1.422908 1.488651 
1 1 1    1   22    6 o   42.308   0.8281  1793.46   70.073  1793.46   70.073   0.0000   0.0000   42.308   0.8281  ?   ?       ?      ? 
1 1 1    1   22    7 o   19.242   0.6411  370.728   24.673  370.728   24.673   0.0000   0.0000   19.242   0.6411  ?   ?       ?      ? 
1 1 1    1   22    8 o   14.852   0.6597  220.914   19.597  220.914   19.597   0.0000   0.0000   14.852   0.6597  ?   ?       ?      ? 
1 1 1    1   22    9 o   17.022   0.6544  290.232   22.278  290.232   22.278   0.0000   0.0000   17.022   0.6544  ?   ?       ?      ? 
1 1 1    1   22   10 o   52.780   0.9629  2795.83  101.640  2795.83  101.640   0.0000   0.0000   52.780   0.9629  ?   ?       ?      ? 
1 1 1    1   22   11 o   20.479   0.6642  420.145   27.205  420.145   27.205   0.0000   0.0000   20.479   0.6642  ?   ?       ?      ? 
1 1 1    1   22   12 o   34.227   0.7512  1174.38   51.422  1174.38   51.422   0.0000   0.0000   34.227   0.7512  ?   ?       ?      ? 
1 1 1    1   22   13 o   17.011   0.9993  290.718   33.998  290.718   33.998   0.0000   0.0000   17.011   0.9993  ?   ?       ?      ? 
1 1 1    1   22   14 o   7.0815   1.5534   52.711   21.396   52.711   21.396   0.0000   0.0000   7.0815   1.5534  ?   ?       ?      ? 
1 1 1    1   22   15 o   25.532   1.0203  655.690   52.098  655.690   52.098   0.0000   0.0000   25.532   1.0203  ?   ?       ?      ? 
1 1 1    1   22   16 o   30.524   0.6175  926.010   36.039  969.850   61.278  902.828   44.560   31.051   0.9867   29.997   0.7427 1.054146 1.235019 
1 1 1    1   22   17 o   39.171   0.6996  1549.21   52.079  1527.45   88.377  1560.78   64.461   38.920   1.1354   39.421   0.8176 -0.5011444 1.399110 
1 1 1    1   22   18 o   19.181   0.5825  372.671   21.088  360.079   36.113  379.187   25.977   18.918   0.9545   19.444   0.6680 -0.5256996 1.165003 
1 1 1    1   22   19 o   52.683   0.6853  2793.38   72.132  2631.23  101.480  2958.96  102.549   51.130   0.9924   54.237   0.9454 -3.106976 1.370607 
1 1 1    1   22   20 o   17.026   0.4869  290.971   16.557  289.574   24.049  292.229   22.830   16.986   0.7079   17.067   0.6688 -0.8101273E-01 0.9738976 
1 1 1    1   22   21 o   39.966   0.5852  1606.17   46.770  1580.61   65.843  1632.20   66.446   39.644   0.8304   40.288   0.8246 -0.6434135 1.170317 
1 1 1    1   22   22 o   20.461   0.4868  421.154   19.880  396.536   28.428  444.714   27.811   19.872   0.7153   21.051   0.6606 -1.179028 0.9736287 
1 1 1    1   22   23 o   26.638   0.5059  712.465   26.950  712.286   38.182  712.642   38.044   26.634   0.7168   26.641   0.7140 -0.7091522E-02 1.011732 
1 1 1    1   22   24 o   22.416   0.6580  537.077   26.501  433.471   46.996  585.380   32.089   20.689   1.1358   24.142   0.6646 -3.453009 1.315915 
1 1 1    1   22   25 o   21.282   0.6960  455.176   29.624   0.0000   0.0000  455.176   29.624  ?   ?    21.282   0.6960      ?      ? 
1 1 1    1   22   26 o   20.715   0.6978  431.370   28.911   0.0000   0.0000  431.370   28.911  ?   ?    20.715   0.6978      ?      ? 
1 1 1    1   22   27 o   28.934   1.0862  848.146   62.860   0.0000   0.0000  848.146   62.860  ?   ?    28.934   1.0862      ?      ? 
1 1 1    1   22   28 o   10.305   1.2153  107.987   25.047   0.0000   0.0000  107.987   25.047  ?   ?    10.305   1.2153      ?      ? 
1 1 1    1   22   29 o   15.415   1.0808  240.947   33.323   0.0000   0.0000  240.947   33.323  ?   ?    15.415   1.0808      ?      ? 
1 1 1    1   22   30 o   15.777   0.9838  252.083   31.042   0.0000   0.0000  252.083   31.042  ?   ?    15.777   0.9838      ?      ? 
1 1 1    1   22   31 o   24.025   0.9878  584.963   47.463   0.0000   0.0000  584.963   47.463  ?   ?    24.025   0.9878      ?      ? 
1 1 1    1   22   32 o   12.216   1.0871  151.972   26.561   0.0000   0.0000  151.972   26.561  ?   ?    12.216   1.0871      ?      ? 
1 1 1    1   22   33 o   18.122   0.7505  331.477   27.203   0.0000   0.0000  331.477   27.203  ?   ?    18.122   0.7505      ?      ? 
1 1 1    1   22   34 o   11.787   0.8627  140.819   20.338   0.0000   0.0000  140.819   20.338  ?   ?    11.787   0.8627      ?      ? 
1 1 1    1   22   35 o   18.166   0.7336  333.841   26.654   0.0000   0.0000  333.841   26.654  ?   ?    18.166   0.7336      ?      ? 
1 1 1    1   22   36 o   10.574   0.7633  111.771   15.218  124.894   26.968  105.640   18.434   10.973   1.2288   10.176   0.9058 0.7974195 1.526594 
1 1 1    1   22   37 o   11.027   0.7704  129.141   15.631  115.752   27.367  135.624   19.043   10.516   1.3012   11.538   0.8252 -1.021840 1.540799 
1 1 1    1   22   38 o   6.5621   0.9302   46.523   11.767   53.427   17.304   40.583   16.050   7.0359   1.2767   6.0882   1.3532 0.9476509 1.860426 
1 1 1    1   22   39 o   4.9413   1.0321   25.582   11.284   37.564   16.888   15.921   15.165   5.8076   1.4566   4.0750   1.4628 1.732567 2.064267 
1 1 1    1   22   40 o   11.608   0.6035  139.017   13.962  134.134   20.369  143.345   19.177   11.399   0.8934   11.816   0.8115 -0.4173279 1.206946 
1 1 1    1   22   41 o   11.307   0.6118  132.584   13.813  132.096   20.060  133.024   19.049   11.275   0.8895   11.338   0.8401 -0.6259441E-01 1.223510 
1 1 1    1   22   42 o   11.428   0.6104  135.878   13.899  152.825   20.154  120.510   19.193   12.123   0.8312   10.733   0.8941 1.390005 1.220814 
1 1 1    1   22   43 o   12.251   0.5906  156.712   14.461  164.424   20.864  149.582   20.062   12.543   0.8317   11.960   0.8388 0.5839443 1.181174 
1 1 1    1   22   44 f   2.6275   0.8456  -5.2152   9.7455  -7.2946   14.535  -3.5167   13.136   2.6193   1.2053   2.6358   1.1864 -0.1652384E-01 1.691200 
1 1 1    1   22   45 o   16.239   0.5403  277.484   17.546  283.147   25.065  272.043   24.569   16.402   0.7641   16.077   0.7641 0.3248100 1.080606 
1 1 1    1   23    0 o   8.2009   0.6120   71.815   7.9987   75.039   9.0434   60.227   17.143   8.6583   0.5222   7.7436   1.1069 0.9146848 1.223925 
1 1 1    1   23    1 f   13.390   0.4743  169.074   11.086  159.061   12.688  201.388   22.793   12.606   0.5032   14.175   0.8040 -1.568435 0.9485095 
1 1 1    1   23    2 o   30.616   0.5663  935.021   29.882  930.627   34.385  948.578   60.399   30.488   0.5639   30.745   0.9823 -0.2561836 1.132629 
1 1 1    1   23    3 o   24.350   0.5238  590.333   22.219  586.442   25.693  601.874   44.252   24.204   0.5308   24.496   0.9033 -0.2918892 1.047656 
1 1 1    1   23    4 o   24.930   0.5421  622.189   27.027  622.189   27.027   0.0000   0.0000   24.930   0.5421  ?   ?       ?      ? 
1 1 1    1   23    5 o   32.479   0.7188  1057.00   46.690  1057.00   46.690   0.0000   0.0000   32.479   0.7188  ?   ?       ?      ? 
1 1 1    1   23    6 f   8.1656   0.7656   66.833   12.504   66.833   12.504   0.0000   0.0000   8.1656   0.7656  ?   ?       ?      ? 
1 1 1    1   23    7 o   16.762   0.6371  281.415   21.357  281.415   21.357   0.0000   0.0000   16.762   0.6371  ?   ?       ?      ? 
1 1 1    1   23    8 o   14.674   0.6563  215.723   19.262  215.723   19.262   0.0000   0.0000   14.674   0.6563  ?   ?       ?      ? 
1 1 1    1   23    9 o   38.078   0.7877  1453.96   59.991  1453.96   59.991   0.0000   0.0000   38.078   0.7877  ?   ?       ?      ? 
1 1 1    1   23   10 o   54.335   0.9861  2965.85  107.161  2965.85  107.161   0.0000   0.0000   54.335   0.9861  ?   ?       ?      ? 
1 1 1    1   23   11 o   20.270   0.5177  403.674   20.658  368.283   26.534  458.137   32.916   19.167   0.6922   21.372   0.7701 -2.204517 1.035437 
1 1 1    1   23   12 o   65.423   0.9826  4310.32  120.711  4370.32  211.282  4281.24  147.079   65.642   1.6094   65.203   1.1278 0.4388199 1.965211 
1 1 1    1   23   13 o   4.1327   0.9285   16.811   6.8834   11.129   19.196   17.649   7.3738   4.1548   1.6132   4.1106   0.9199 0.4427195E-01 1.857019 
1 1 1    1   23   14 o   15.138   0.6364  245.545   16.643  199.286   31.499  263.463   19.604   14.062   1.1200   16.213   0.6046 -2.150841 1.272717 
1 1 1    1   23   15 o   31.728   0.6410  1033.12   38.185  949.148   65.143  1077.07   47.132   30.694   1.0612   32.763   0.7193 -2.068623 1.281968 
1 1 1    1   23   16 o   13.550   0.5908  186.650   14.783  178.677   26.321  190.325   17.868   13.323   0.9877   13.776   0.6485 -0.4529161 1.181612 
1 1 1    1   23   17 o   8.6354   0.7097   76.028   10.813   72.998   20.780   77.153   12.662   8.5022   1.2220   8.7686   0.7220 -0.2664614 1.419390 
1 1 1    1   23   18 f   33.112   0.5358  1102.10   35.408  1015.29   49.925  1189.96   50.226   31.793   0.7851   34.430   0.7294 -2.636705 1.071663 
1 1 1    1   23   19 o   21.433   0.4855  462.267   20.755  429.527   29.619  493.856   29.093   20.682   0.7160   22.184   0.6557 -1.502119 0.9709082 
1 1 1    1   23   20 o   17.424   0.4888  305.252   17.003  295.931   24.575  313.812   23.551   17.166   0.7158   17.682   0.6659 -0.5160809 0.9776809 
1 1 1    1   23   21 o   12.480   0.5227  156.043   13.007  161.010   19.282  151.897   17.619   12.661   0.7615   12.300   0.7162 0.3603029 1.045381 
1 1 1    1   23   22 o   34.010   0.5430  1163.09   36.921  1122.50   52.125  1203.96   52.305   33.411   0.7800   34.608   0.7557 -1.197006 1.086053 
1 1 1    1   23   23 o   30.554   0.5237  939.175   31.975  893.868   45.175  984.660   45.265   29.811   0.7577   31.297   0.7232 -1.485437 1.047400 
1 1 1    1   23   24 o   36.112   0.5609  1313.78   40.448  1226.92   57.091  1401.32   57.312   34.905   0.8178   37.319   0.7679 -2.413872 1.121795 
1 1 1    1   23   25 o   21.633   0.4989  470.293   21.578  489.417   30.868  452.020   30.174   22.064   0.6995   21.202   0.7116 0.8616657 0.9978450 
1 1 1    1   23   26 o   10.710   0.5884  118.643   12.267   96.108   18.360  136.811   16.486   9.7551   0.9411   11.664   0.7067 -1.908870 1.176875 
1 1 1    1   23   27 o   6.7737   0.8228   48.726   10.575   39.769   16.031   55.627   14.070   6.1275   1.3450   7.4198   0.9481 -1.292297 1.645604 
1 1 1    1   23   28 o   11.055   0.7405  124.071   15.664  124.591   19.530  123.134   26.226   11.110   0.8790   11.001   1.1920 0.1083364 1.480996 
1 1 1    1   23   29 o   4.0972   1.0973   12.255   12.076   9.7497   15.354   16.317   19.552   3.7480   1.4462   4.4465   1.6506 -0.6985250 2.194524 
1 1 1    1   23   30 o   10.371   0.8052  114.513   15.431  124.706   19.076   95.213   26.248   11.110   0.8585   9.6329   1.3624 1.476862 1.610349 
1 1 1    1   23   31 o   19.360   0.7379  386.044   28.173  340.627   41.800  423.850   38.138   18.271   1.1439   20.449   0.9325 -2.178831 1.475829 
1 1 1    1   23   32 o   10.062   1.1765  103.589   23.675   0.0000   0.0000  103.589   23.675  ?   ?    10.062   1.1765      ?      ? 
1 1 1    1   23   33 o   3.7425   1.3987   11.317   14.086   0.0000   0.0000   11.317   14.086  ?   ?    3.7425   1.3987      ?      ? 
1 1 1    1   23   34 o   9.4830   0.9401   91.662   17.831   0.0000   0.0000   91.662   17.831  ?   ?    9.4830   0.9401      ?      ? 
1 1 1    1   23   35 o   18.741   0.7299  355.836   27.357   0.0000   0.0000  355.836   27.357  ?   ?    18.741   0.7299      ?      ? 
1 1 1    1   23   36 o   26.084   0.7460  690.796   38.916   0.0000   0.0000  690.796   38.916  ?   ?    26.084   0.7460      ?      ? 
1 1 1    1   23   37 o   2.8359   1.2430  -2.0564   13.489   0.0000   0.0000  -2.0564   13.489  ?   ?    2.8359   1.2430      ?      ? 
1 1 1    1   23   38 o   6.3973   1.2568   44.459   15.506   0.0000   0.0000   44.459   15.506  ?   ?    6.3973   1.2568      ?      ? 
1 1 1    1   23   39 o   11.896   0.8283  145.389   19.706   0.0000   0.0000  145.389   19.706  ?   ?    11.896   0.8283      ?      ? 
1 1 1    1   23   40 o   10.211   0.8756  108.103   17.883   0.0000   0.0000  108.103   17.883  ?   ?    10.211   0.8756      ?      ? 
1 1 1    1   23   41 o   3.0331   1.2794   3.1682   13.282   0.0000   0.0000   3.1682   13.282  ?   ?    3.0331   1.2794      ?      ? 
1 1 1    1   23   42 o   3.1682   0.9017   0.7744   10.896 -34.5649   19.600   16.578   13.107   2.4003   1.1792   3.9360   1.3644 -1.535648 1.803357 
1 1 1    1   23   43 o   5.2759   0.9929   33.040   10.630   33.729   15.790   32.468   14.375   5.3040   1.4479   5.2477   1.3589 0.5633116E-01 1.985712 
1 1 1    1   23   44 o   3.7939   0.9815   13.707   10.210   24.433   15.163   4.8096   13.810   4.4965   1.4671   3.0912   1.3042 1.405344 1.963018 
1 1 1    1   24    0 f   25.225   0.5251  637.073   26.491  637.073   26.491   0.0000   0.0000   25.225   0.5251  ?   ?       ?      ? 
1 1 1    1   24    1 o   30.883   0.5640  955.099   34.839  955.099   34.839   0.0000   0.0000   30.883   0.5640  ?   ?       ?      ? 
1 1 1    1   24    2 o   58.749   0.8414  3462.19   98.866  3462.19   98.866   0.0000   0.0000   58.749   0.8414  ?   ?       ?      ? 
1 1 1    1   24    3 o   39.138   0.6391  1534.59   50.029  1534.59   50.029   0.0000   0.0000   39.138   0.6391  ?   ?       ?      ? 
1 1 1    1   24    4 o   11.454   0.5250  131.359   12.028  131.359   12.028   0.0000   0.0000   11.454   0.5250  ?   ?       ?      ? 
1 1 1    1   24    5 o   23.508   0.6405  553.698   30.112  553.698   30.112   0.0000   0.0000   23.508   0.6405  ?   ?       ?      ? 
1 1 1    1   24    6 o   13.118   0.6400  172.437   16.793  172.437   16.793   0.0000   0.0000   13.118   0.6400  ?   ?       ?      ? 
1 1 1    1   24    7 f   7.0633   0.8515   50.076   12.029   50.076   12.029   0.0000   0.0000   7.0633   0.8515  ?   ?       ?      ? 
1 1 1    1   24    8 o   19.785   0.6432  392.337   25.453  392.337   25.453   0.0000   0.0000   19.785   0.6432  ?   ?       ?      ? 
1 1 1    1   24    9 o   20.707   0.6483  429.807   26.848  429.807   26.848   0.0000   0.0000   20.707   0.6483  ?   ?       ?      ? 
1 1 1    1   24   10 o   22.827   0.6639  522.408   30.310  522.408   30.310   0.0000   0.0000   22.827   0.6639  ?   ?       ?      ? 
1 1 1    1   24   11 o   35.456   0.7681  1261.70   54.470  1261.70   54.470   0.0000   0.0000   35.456   0.7681  ?   ?       ?      ? 
1 1 1    1   24   12 o   8.6195   0.8360   82.987   11.958   61.916   22.197   91.603   14.193   7.6853   1.4979   9.5538   0.7428 -1.868418 1.671985 
1 1 1    1   24   13 f   40.687   0.7248  1671.64   54.731  1655.07   97.395  1679.29   66.167   40.486   1.2028   40.889   0.8091 -0.4033775 1.449639 
1 1 1    1   24   14 o   36.157   0.6794  1308.92   45.718  1332.65   81.521  1298.03   55.218   36.355   1.1212   35.958   0.7678 0.3967171 1.358885 
1 1 1    1   24   15 o   29.194   0.6030  850.251   33.473  876.260   57.388  836.839   41.210   29.508   0.9724   28.879   0.7135 0.6293869 1.206078 
1 1 1    1   24   16 o   20.212   0.5661  411.153   21.486  408.458   37.443  412.475   26.235   20.146   0.9293   20.278   0.6469 -0.1318874 1.132266 
1 1 1    1   24   17 o   23.251   0.5740  535.070   25.394  570.717   43.811  517.036   31.163   23.808   0.9201   22.695   0.6866 1.112791 1.148030 
1 1 1    1   24   18 o   17.837   0.4775  321.839   16.896  292.331   24.751  347.590   23.121   17.060   0.7254   18.614   0.6211 -1.553581 0.9549567 
1 1 1    1   24   19 o   31.882   0.5276  1021.20   33.621  981.659   47.527  1060.81   47.566   31.262   0.7602   32.503   0.7317 -1.241138 1.055107 
1 1 1    1   24   20 o   18.303   0.4817  336.607   17.615  329.427   25.330  343.330   24.513   18.111   0.6993   18.494   0.6627 -0.3822365 0.9634430 
1 1 1    1   24   21 o   24.812   0.4957  618.885   24.591  606.182   34.950  631.338   34.605   24.558   0.7116   25.066   0.6903 -0.5081425 0.9913647 
1 1 1    1   24   22 o   16.036   0.4974  259.413   15.889  244.247   23.083  273.070   21.905   15.584   0.7406   16.487   0.6643 -0.9029732 0.9948558 
1 1 1    1   24   23 o   32.930   0.5406  1091.40   35.587  1129.40   50.413  1053.65   50.242   33.504   0.7523   32.355   0.7764 1.149517 1.081129 
1 1 1    1   24   24 o   12.984   0.5264  169.249   13.618  173.858   20.266  165.454   18.389   13.142   0.7710   12.826   0.7168 0.3159132 1.052764 
1 1 1    1   24   25 o   12.599   0.5392  159.840   13.512  159.127   20.163  160.421   18.204   12.569   0.8021   12.628   0.7207 -0.5988121E-01 1.078358 
1 1 1    1   24   26 o   17.357   0.5038  302.603   17.465  311.404   25.481  294.804   23.985   17.593   0.7242   17.121   0.7005 0.4719582 1.007527 
1 1 1    1   24   27 o   5.7752   0.9146   35.597   10.148   33.691   16.053   36.866   13.097   5.6248   1.4253   5.9256   1.1465 -0.3008056 1.829183 
1 1 1    1   24   28 o   16.948   0.6597  297.655   20.786  311.269   25.462  270.454   35.990   17.582   0.7241   16.314   1.1030 1.267656 1.319484 
1 1 1    1   24   29 o   9.8713   0.8228  103.949   15.106  114.243   18.843   85.429   25.274   10.627   0.8865   9.1151   1.3864 1.512219 1.645582 
1 1 1    1   24   30 o   5.2104   1.1154   29.171   12.830   34.838   16.259   19.820   20.886   5.7025   1.4286   4.7183   1.7134 0.9841118 2.230877 
1 1 1    1   24   31 o   9.2270   0.7771   85.011   14.181   73.909   18.474  100.936   22.126   8.5119   1.0852   9.9422   1.1127 -1.430262 1.554276 
1 1 1    1   24   32 o   3.5496   1.0432  -1.2620   13.779 -28.3808   22.636   14.701   17.367   2.9138   1.3908   4.1853   1.5552 -1.271553 2.086378 
1 1 1    1   24   33 o   6.8410   1.2021   49.871   16.228   63.504   25.677   40.803   20.941   7.5838   1.7310   6.0982   1.6686 1.485580 2.404256 
1 1 1    1   24   34 o   10.830   0.8355  122.414   15.723  119.127   30.872  123.565   18.270   10.639   1.4509   11.022   0.8288 -0.3830891 1.670936 
1 1 1    1   24   35 o   14.624   0.6590  214.840   18.475  233.783   31.449  204.858   22.830   15.063   1.0439   14.185   0.8047 0.8774939 1.318062 
1 1 1    1   24   36 o   7.0250   1.0723   58.317   14.048   41.164   24.700   66.519   17.080   6.0375   1.8611   8.0125   1.0658 -1.974978 2.144653 
1 1 1    1   24   37 o   9.2301   0.8642   91.383   14.688   84.705   25.858   94.564   17.847   8.8801   1.4560   9.5801   0.9314 -0.6999512 1.728410 
1 1 1    1   24   38 o   15.118   0.5458  233.891   16.498  240.336   23.602  227.733   23.070   15.322   0.7702   14.914   0.7735 0.4086218 1.091507 
1 1 1    1   24   39 o   6.6804   1.0679   50.822   13.003   48.597   24.621   51.683   15.313   6.3678   1.8338   6.9930   1.0949 -0.6251960 2.135761 
1 1 1    1   24   40 o   3.5213   1.3566   10.591   13.494   0.0000   0.0000   10.591   13.494  ?   ?    3.5213   1.3566      ?      ? 
1 1 1    1   24   41 o   8.9840   0.9359   85.140   16.817   0.0000   0.0000   85.140   16.817  ?   ?    8.9840   0.9359      ?      ? 
1 1 1    1   24   42 o   6.3181   1.2462   45.619   15.187   0.0000   0.0000   45.619   15.187  ?   ?    6.3181   1.2462      ?      ? 
1 1 1    1   24   43 o   11.546   0.8307  141.157   19.182   0.0000   0.0000  141.157   19.182  ?   ?    11.546   0.8307      ?      ? 
1 1 1    1   25    0 o   40.528   0.6528  1646.47   52.913  1646.47   52.913   0.0000   0.0000   40.528   0.6528  ?   ?       ?      ? 
1 1 1    1   25    1 o   7.9293   0.5577   62.985   8.8449   62.985   8.8449   0.0000   0.0000   7.9293   0.5577  ?   ?       ?      ? 
1 1 1    1   25    2 o   18.943   0.5109  359.524   16.517  359.169   18.936  360.651   33.771   18.938   0.4999   18.948   0.8911 -0.9811401E-02 1.021793 
1 1 1    1   25    3 o   26.710   0.5216  686.642   24.425  657.516   28.113  776.319   49.330   25.620   0.5487   27.800   0.8872 -2.179770 1.043189 
1 1 1    1   25    4 o   9.2562   0.5567   91.575   8.8383   97.786   10.356   74.923   16.957   9.8808   0.5241   8.6315   0.9823 1.249228 1.113347 
1 1 1    1   25    5 o   30.588   0.6982  938.316   42.714  938.316   42.714   0.0000   0.0000   30.588   0.6982  ?   ?       ?      ? 
1 1 1    1   25    6 f   40.873   0.8105  1677.29   66.252  1677.29   66.252   0.0000   0.0000   40.873   0.8105  ?   ?       ?      ? 
1 1 1    1   25    7 o   27.323   0.6706  748.628   36.645  748.628   36.645   0.0000   0.0000   27.323   0.6706  ?   ?       ?      ? 
1 1 1    1   25    8 o   37.087   0.7730  1380.79   57.339  1380.79   57.339   0.0000   0.0000   37.087   0.7730  ?   ?       ?      ? 
1 1 1    1   25    9 o   15.545   0.6506  242.345   20.226  242.345   20.226   0.0000   0.0000   15.545   0.6506  ?   ?       ?      ? 
1 1 1    1   25   10 o   14.514   0.6629  211.274   19.241  211.274   19.241   0.0000   0.0000   14.514   0.6629  ?   ?       ?      ? 
1 1 1    1   25   11 o   16.761   0.6642  281.732   22.264  281.732   22.264   0.0000   0.0000   16.761   0.6642  ?   ?       ?      ? 
1 1 1    1   25   12 f   8.4825   1.3053   72.771   22.144   72.771   22.144   0.0000   0.0000   8.4825   1.3053  ?   ?       ?      ? 
1 1 1    1   25   13 o   36.043   0.7678  1307.07   55.234  1354.17   81.276  1266.64   75.292   36.638   1.1092   35.447   1.0620 1.191067 1.535635 
1 1 1    1   25   14 o   26.802   0.5886  693.274   29.250  799.214   53.976  649.229   34.804   28.170   0.9581   25.434   0.6842 2.736094 1.177291 
1 1 1    1   25   15 o   27.241   0.5767  727.862   29.884  804.901   51.969  689.800   36.528   28.271   0.9191   26.211   0.6968 2.060080 1.153401 
1 1 1    1   25   16 o   12.136   0.6250  158.498   13.230  126.439   24.535  171.643   15.710   11.190   1.0963   13.082   0.6005 -1.892356 1.249998 
1 1 1    1   25   17 o   12.645   0.5813  153.788   13.582  178.856   25.268  143.603   16.106   13.327   0.9480   11.962   0.6732 1.364883 1.162683 
1 1 1    1   25   18 o   23.908   0.4841  574.794   23.113  551.141   33.119  597.248   32.270   23.425   0.7069   24.391   0.6615 -0.9668236 0.9681581 
1 1 1    1   25   19 o   19.182   0.4774  368.710   18.268  408.015   26.510  333.168   25.209   20.156   0.6576   18.209   0.6922 1.946537 0.9548048 
1 1 1    1   25   20 o   24.761   0.4928  615.873   24.399  629.620   34.969  602.832   34.060   25.030   0.6985   24.492   0.6953 0.5376987 0.9856176 
1 1 1    1   25   21 o   22.252   0.4890  497.880   21.750  492.089   31.211  503.348   30.325   22.124   0.7054   22.380   0.6775 -0.2562847 0.9780300 
1 1 1    1   25   22 o   6.6288   0.7979   48.180   9.7539   33.921   15.173   58.222   12.734   5.6565   1.3583   7.6011   0.8376 -1.944548 1.595814 
1 1 1    1   25   23 o   14.809   0.5155  219.992   15.235  229.863   22.465  211.586   20.730   15.114   0.7432   14.504   0.7146 0.6099710 1.030991 
1 1 1    1   25   24 o   17.196   0.4980  298.916   17.037  275.029   24.685  320.647   23.545   16.531   0.7466   17.862   0.6591 -1.331024 0.9959200 
1 1 1    1   25   25 o   20.777   0.4980  436.016   20.607  406.348   29.820  463.133   28.509   20.091   0.7421   21.463   0.6641 -1.372150 0.9959119 
1 1 1    1   25   26 o   13.135   0.5377  174.482   14.030  167.600   20.848  180.179   18.968   12.891   0.8086   13.379   0.7089 -0.4882193 1.075375 
1 1 1    1   25   27 o   3.7353   0.9710   11.316   9.3567   13.423   14.925   9.9520   12.010   3.9689   1.4474   3.5018   1.2949 0.4670928 1.942045 
1 1 1    1   25   28 o   16.928   0.5157  288.410   17.428  296.423   25.533  281.420   23.847   17.144   0.7447   16.711   0.7135 0.4337559 1.031325 
1 1 1    1   25   29 o   19.627   0.6194  380.654   23.194  360.435   28.449  420.727   40.052   18.899   0.7527   20.354   0.9839 -1.454765 1.238737 
1 1 1    1   25   30 o   7.1033   1.0166   54.894   13.777   60.546   17.679   46.157   21.983   7.6926   1.1491   6.5140   1.6773 1.178621 2.033144 
1 1 1    1   25   31 o   12.356   0.8467  154.792   20.923  154.792   20.923   0.0000   0.0000   12.356   0.8467  ?   ?       ?      ? 
1 1 1    1   25   32 o   16.450   0.7507  280.474   24.311  258.588   36.915  297.234   32.305   15.835   1.1656   17.066   0.9465 -1.230380 1.501491 
1 1 1    1   25   33 f   12.559   0.8095  160.678   20.138  179.440   31.210  147.294   26.359   13.163   1.1855   11.954   1.1025 1.209448 1.618930 
1 1 1    1   25   34 o   12.181   0.7789  155.518   16.718  149.059   32.013  157.939   19.604   11.905   1.3445   12.458   0.7868 -0.5524063 1.557800 
1 1 1    1   25   35 o   6.3466   1.0713   40.218   12.460   58.307   23.506   33.148   14.695   7.1968   1.6660   5.4964   1.3472 1.700431 2.142571 
1 1 1    1   25   36 o   21.127   0.6194  452.024   25.087  481.093   42.482  436.459   31.087   21.567   0.9849   20.686   0.7514 0.8810940 1.238770 
1 1 1    1   25   37 o   4.6827   1.0011   22.936   10.780   35.113   15.675   12.008   14.850   5.6040   1.4020   3.7614   1.4294 1.842657 2.002219 
1 1 1    1   25   38 o   4.6758   1.0488   24.387   11.072   21.316   16.284   27.027   15.100   4.4564   1.5218   4.8953   1.4437 -0.4388976 2.097681 
1 1 1    1   25   39 o   9.4458   0.6829   93.749   12.853  105.164   18.625   83.369   17.760   10.011   0.9303   8.8808   0.9999 1.129950 1.365727 
1 1 1    1   25   40 o   10.314   0.6479  112.297   13.315  104.935   19.182  119.144   18.498   9.9597   0.9630   10.668   0.8670 -0.7083416 1.295732 
1 1 1    1   25   41 o   10.679   0.6451  121.542   13.686  106.720   19.408  136.202   19.303   9.9872   0.9717   11.371   0.8488 -1.383900 1.290157 
1 1 1    1   25   42 o   7.0442   0.8910   59.186   11.808   33.257   16.708   85.063   16.691   5.1888   1.5153   8.8997   0.9377 -3.710936 1.781982 
1 1 1    1   26    0 o   23.048   0.5417  539.835   20.919  545.424   23.863  521.277   43.481   23.334   0.5113   22.762   0.9551 0.5717964 1.083381 
1 1 1    1   26    1 o   13.826   0.4946  184.529   11.711  178.130   13.344  205.991   24.437   13.335   0.5003   14.317   0.8534 -0.9821386 0.9892277 
1 1 1    1   26    2 o   8.4421   0.5786   74.598   8.1293   77.236   9.3116   66.144   16.669   8.7801   0.5303   8.1041   1.0285 0.6759729 1.157106 
1 1 1    1   26    3 o   26.704   0.5191  690.440   22.346  673.828   24.910  758.896   50.570   25.938   0.4802   27.470   0.9205 -1.531702 1.038189 
1 1 1    1   26    4 o   49.964   0.8213  2559.58   76.196  2633.12   92.767  2407.07  133.583   51.173   0.9064   48.755   1.3699 2.417847 1.642663 
1 1 1    1   26    5 o   22.710   0.6376  517.154   28.959  517.154   28.959   0.0000   0.0000   22.710   0.6376  ?   ?       ?      ? 
1 1 1    1   26    6 o   40.826   0.7996  1673.83   65.288  1673.83   65.288   0.0000   0.0000   40.826   0.7996  ?   ?       ?      ? 
1 1 1    1   26    7 o   35.925   0.7545  1295.43   54.209  1295.43   54.209   0.0000   0.0000   35.925   0.7545  ?   ?       ?      ? 
1 1 1    1   26    8 o   19.657   0.6352  387.425   24.972  387.425   24.972   0.0000   0.0000   19.657   0.6352  ?   ?       ?      ? 
1 1 1    1   26    9 o   25.452   0.6690  649.805   34.053  649.805   34.053   0.0000   0.0000   25.452   0.6690  ?   ?       ?      ? 
1 1 1    1   26   10 o   19.734   0.6490  390.671   25.616  390.671   25.616   0.0000   0.0000   19.734   0.6490  ?   ?       ?      ? 
1 1 1    1   26   11 o   26.956   1.0246  732.681   55.239  732.681   55.239   0.0000   0.0000   26.956   1.0246  ?   ?       ?      ? 
1 1 1    1   26   12 o   10.414   1.1619  109.684   24.201  109.684   24.201   0.0000   0.0000   10.414   1.1619  ?   ?       ?      ? 
1 1 1    1   26   13 o   22.672   1.0070  518.348   45.661  518.348   45.661   0.0000   0.0000   22.672   1.0070  ?   ?       ?      ? 
1 1 1    1   26   14 o   21.929   0.6288  482.712   27.535  503.123   40.332  464.892   37.685   22.360   0.9019   21.497   0.8765 0.8625660 1.257626 
1 1 1    1   26   15 o   32.269   0.6238  1047.60   37.876  1048.64   65.858  1047.09   46.300   32.247   1.0212   32.292   0.7169 -0.4494095E-01 1.247683 
1 1 1    1   26   16 f   23.428   0.5625  547.591   24.796  565.639   43.451  538.875   30.196   23.689   0.9171   23.167   0.6517 0.5220070 1.125066 
1 1 1    1   26   17 o   2.8597   0.8128   3.0396   6.3880   7.6591   12.504   1.4083   7.4308   3.3795   1.3048   2.3399   0.9697 1.039633 1.625685 
1 1 1    1   26   18 o   9.3852   0.5547   90.911   10.017   79.299   15.945   98.481   12.875   8.8682   0.8990   9.9022   0.6501 -1.034063 1.109429 
1 1 1    1   26   19 o   7.1097   0.7103   55.137   9.0591   41.548   14.847   63.197   11.434   6.2919   1.2239   7.9276   0.7212 -1.635688 1.420587 
1 1 1    1   26   20 o   16.051   0.4836  259.190   15.458  256.222   22.867  261.687   20.976   15.962   0.7163   16.139   0.6498 -0.1773262 0.9671449 
1 1 1    1   26   21 o   12.678   0.5195  164.943   12.860  143.469   19.657  181.010   17.003   11.933   0.8237   13.424   0.6333 -1.491294 1.038995 
1 1 1    1   26   22 o   37.650   0.5720  1428.24   43.071  1415.11   60.954  1441.33   60.869   37.475   0.8133   37.824   0.8046 -0.3485451 1.144041 
1 1 1    1   26   23 o   30.188   0.5233  917.594   31.581  892.264   44.799  942.617   44.527   29.771   0.7524   30.606   0.7274 -0.8351898 1.046548 
1 1 1    1   26   24 o   18.424   0.4955  341.352   18.249  349.266   26.347  334.054   25.301   18.628   0.7072   18.220   0.6943 0.4080677 0.9910229 
1 1 1    1   26   25 o   20.594   0.4985  426.574   20.523  441.464   29.484  412.579   28.585   20.942   0.7039   20.245   0.7060 0.6970863 0.9969590 
1 1 1    1   26   26 o   7.1321   0.8039   54.676   10.579   45.117   17.038   60.675   13.497   6.5174   1.3514   7.7469   0.8711 -1.229448 1.607857 
1 1 1    1   26   27 o   7.5667   0.7669   61.078   10.800   50.672   17.029   68.079   13.969   6.9288   1.2759   8.2046   0.8513 -1.275856 1.533807 
1 1 1    1   26   28 o   35.899   0.5660  1304.72   40.544  1206.19   57.457  1402.44   57.218   34.532   0.8319   37.267   0.7677 -2.734993 1.132016 
1 1 1    1   26   29 o   14.531   0.6548  210.679   18.228  201.874   22.522  227.400   31.035   14.127   0.7971   14.935   1.0390 -0.8073292 1.309564 
1 1 1    1   26   30 o   12.506   0.7021  157.765   16.912  153.033   21.100  166.265   28.281   12.278   0.8593   12.733   1.1105 -0.4559479 1.404138 
1 1 1    1   26   31 f   6.2461   1.0529   44.123   13.414   54.629   17.324   28.396   21.197   7.2696   1.1916   5.2226   1.7361 2.046918 2.105702 
1 1 1    1   26   32 o   5.3831   1.2371   27.720   14.922   43.751   25.320   19.189   18.471   6.2651   1.8748   4.5011   1.6145 1.763992 2.474123 
1 1 1    1   26   33 o   5.8277   1.2277   38.668   15.416   29.996   25.636   43.580   19.295   5.3902   1.9053   6.2651   1.5487 -0.8749027 2.455326 
1 1 1    1   26   34 o   5.8766   1.1770   38.382   14.345   42.133   22.011   35.612   18.912   6.1040   1.7260   5.6493   1.6008 0.4546342 2.354070 
1 1 1    1   26   35 o   5.6709   1.0067   40.674   12.107   12.696   23.180   51.169   14.197   4.3164   1.7414   7.0254   1.0104 -2.708958 2.013314 
1 1 1    1   26   36 o   8.2209   0.8807   66.516   13.778   90.570   24.556   55.464   16.645   9.1870   1.3365   7.2547   1.1472 1.932367 1.761316 
1 1 1    1   26   37 o   6.8352   0.8608   50.443   11.461   58.849   16.869   43.237   15.619   7.4413   1.1335   6.2291   1.2959 1.212177 1.721644 
1 1 1    1   26   38 o   12.786   0.5726  169.841   14.620  161.624   20.864  177.768   20.491   12.466   0.8369   13.106   0.7818 -0.6399641 1.145217 
1 1 1    1   26   39 o   5.4890   1.0092   35.214   11.159   34.460   16.590   35.836   15.081   5.4079   1.4874   5.5700   1.3646 -0.1620617 2.018494 
1 1 1    1   26   40 o   13.443   0.5768  189.622   15.397  219.280   22.167  161.976   21.402   14.497   0.7646   12.389   0.8638 2.108372 1.153533 
1 1 1    1   26   41 o   4.1036   0.9156   16.902   10.368  -3.8233   15.317   34.426   14.084   2.8135   1.2723   5.3938   1.3170 -2.580367 1.831236 
1 1 1    1   27    0 o   28.183   0.5195  751.072   23.539  721.879   26.132  876.623   54.195   26.845   0.4867   29.521   0.9179 -2.675051 1.038974 
1 1 1    1   27    1 f   23.649   0.5053  542.965   18.966  531.661   21.048  591.757   43.730   23.041   0.4568   24.257   0.9014 -1.215700 1.010525 
1 1 1    1   27    2 o   17.514   0.5040  311.143   13.745  313.127   15.264  302.638   31.603   17.684   0.4316   17.345   0.9110 0.3385067 1.008068 
1 1 1    1   27    3 o   19.713   0.4500  389.172   17.742  389.172   17.742   0.0000   0.0000   19.713   0.4500  ?   ?       ?      ? 
1 1 1    1   27    4 o   8.7491   0.6633   76.797   11.607   76.797   11.607   0.0000   0.0000   8.7491   0.6633  ?   ?       ?      ? 
1 1 1    1   27    5 o   8.7257   0.6892   76.416   12.028   76.416   12.028   0.0000   0.0000   8.7257   0.6892  ?   ?       ?      ? 
1 1 1    1   27    6 o   3.7503   1.1298   14.322   9.1722   14.322   9.1722   0.0000   0.0000   3.7503   1.1298  ?   ?       ?      ? 
1 1 1    1   27    7 o   15.931   0.6251  254.602   19.915  254.602   19.915   0.0000   0.0000   15.931   0.6251  ?   ?       ?      ? 
1 1 1    1   27    8 o   4.2985   1.1731   19.291   10.366   19.291   10.366   0.0000   0.0000   4.2985   1.1731  ?   ?       ?      ? 
1 1 1    1   27    9 o   22.486   0.6437  507.355   28.949  507.355   28.949   0.0000   0.0000   22.486   0.6437  ?   ?       ?      ? 
1 1 1    1   27   10 o   27.920   0.6889  782.443   38.467  782.443   38.467   0.0000   0.0000   27.920   0.6889  ?   ?       ?      ? 
1 1 1    1   27   11 o   5.9902   1.6091   37.851   19.687   37.851   19.687   0.0000   0.0000   5.9902   1.6091  ?   ?       ?      ? 
1 1 1    1   27   12 o   13.476   1.0478  183.235   28.239  183.235   28.239   0.0000   0.0000   13.476   1.0478  ?   ?       ?      ? 
1 1 1    1   27   13 o   18.970   1.0042  363.250   38.100  363.250   38.100   0.0000   0.0000   18.970   1.0042  ?   ?       ?      ? 
1 1 1    1   27   14 o   20.124   0.9090  408.356   36.585  408.356   36.585   0.0000   0.0000   20.124   0.9090  ?   ?       ?      ? 
1 1 1    1   27   15 o   9.4934   0.6909   84.763   12.599  128.417   20.938   59.984   15.775   11.283   0.9279   7.7039   1.0238 3.578814 1.381746 
1 1 1    1   27   16 o   26.595   0.6690  715.397   35.506  684.021   51.171  744.531   49.308   26.022   0.9832   27.169   0.9074 -1.146839 1.337959 
1 1 1    1   27   17 o   3.0053   0.8042   6.5630   5.9387   6.6040   12.029   6.5497   6.8290   3.2580   1.2737   2.7527   0.9823 0.5053031 1.608428 
1 1 1    1   27   18 o   18.049   0.4678  326.400   16.833  338.535   24.998  316.333   22.768   18.352   0.6811   17.746   0.6415 0.6068954 0.9356148 
1 1 1    1   27   19 o   4.4670   0.8601   21.291   7.6035   18.300   13.588   22.655   9.1744   4.2895   1.3881   4.6444   1.0159 -0.3549685 1.720187 
1 1 1    1   27   20 o   34.751   0.5463  1215.88   37.966  1221.07   54.073  1210.82   53.319   34.823   0.7764   34.679   0.7688 0.1441612 1.092601 
1 1 1    1   27   21 o   9.8896   0.5701   97.210   11.129  106.664   17.493   90.782   14.424   10.284   0.8505   9.4955   0.7595 0.7882223 1.140290 
1 1 1    1   27   22 o   26.273   0.5021  694.355   26.373  710.141   37.875  679.497   36.745   26.562   0.7130   25.984   0.7071 0.5780373 1.004114 
1 1 1    1   27   23 o   18.187   0.4915  334.370   17.791  313.611   25.963  352.746   24.427   17.646   0.7357   18.729   0.6521 -1.082951 0.9830994 
1 1 1    1   27   24 f   17.424   0.4986  308.491   17.215  271.525   24.993  341.860   23.746   16.412   0.7615   18.436   0.6440 -2.024424 0.9972785 
1 1 1    1   27   25 o   25.203   0.5063  640.416   25.509  631.036   36.433  649.437   35.728   25.018   0.7281   25.387   0.7037 -0.3689499 1.012575 
1 1 1    1   27   26 o   13.390   0.5464  182.889   14.456  165.479   21.519  197.209   19.517   12.791   0.8412   13.988   0.6976 -1.197206 1.092785 
1 1 1    1   27   27 f   25.518   0.5124  657.468   26.134  643.488   37.320  670.922   36.610   25.247   0.7391   25.789   0.7098 -0.5420380 1.024720 
1 1 1    1   27   28 o   11.684   0.5776  140.782   13.220  121.708   19.927  155.779   17.669   10.946   0.9102   12.422   0.7112 -1.475322 1.155136 
1 1 1    1   27   29 o   17.568   0.5105  311.102   17.903  336.371   26.201  288.968   24.521   18.236   0.7184   16.901   0.7255 1.335638 1.020951 
1 1 1    1   27   30 o   19.176   0.6259  367.853   22.909  352.299   28.181  398.162   39.338   18.639   0.7560   19.714   0.9977 -1.074963 1.251772 
1 1 1    1   27   31 o   12.080   0.8633  151.389   20.727  155.019   31.232  148.533   27.708   12.185   1.2815   11.974   1.1570 0.2108307 1.726539 
1 1 1    1   27   32 o   5.6589   1.8419   35.208   23.904   35.208   23.904   0.0000   0.0000   5.6589   1.8419  ?   ?       ?      ? 
1 1 1    1   27   33 o   5.4809   1.2071   33.204   14.383   32.741   23.576   33.479   18.152   5.4774   1.8313   5.4844   1.5731 -0.7015705E-02 2.414193 
1 1 1    1   27   34 o   18.101   0.7067  339.787   25.506  339.016   37.501  340.451   34.792   18.056   1.0385   18.146   0.9587 -0.8963013E-01 1.413333 
1 1 1    1   27   35 o   7.4454   0.9481   58.330   12.492   65.845   23.638   55.418   14.714   7.6009   1.6053   7.2899   1.0092 0.3109741 1.896162 
1 1 1    1   27   36 o   6.6679   1.1043   53.072   15.620   27.761   22.898   75.101   21.361   5.0125   1.7976   8.3234   1.2832 -3.310857 2.208600 
1 1 1    1   27   37 o   9.3533   0.8281   95.868   14.560   99.383   18.052   89.323   24.631   9.7304   0.9276   8.9761   1.3720 0.7543421 1.656172 
1 1 1    1   27   38 o   9.3189   0.6676   91.984   12.369   89.541   18.341   94.022   16.752   9.1748   0.9995   9.4630   0.8851 -0.2881374 1.335119 
1 1 1    1   27   39 o   10.568   0.6330  119.462   13.232  105.680   19.317  131.648   18.163   9.9343   0.9722   11.201   0.8108 -1.266973 1.265913 
1 1 1    1   27   40 o   7.6712   0.7622   64.640   11.686   64.829   16.846   64.465   16.225   7.6689   1.0983   7.6735   1.0572 -0.4615784E-02 1.524492 
1 1 1    1   28    0 o   11.198   0.5338  129.528   9.1134  131.545   10.085  120.550   21.278   11.460   0.4400   10.937   0.9728 0.5232992 1.067645 
1 1 1    1   28    1 o   39.292   0.5651  1547.93   44.408  1547.93   44.408   0.0000   0.0000   39.292   0.5651  ?   ?       ?      ? 
1 1 1    1   28    2 o   11.990   0.4370  143.991   10.478  143.991   10.478   0.0000   0.0000   11.990   0.4370  ?   ?       ?      ? 
1 1 1    1   28    3 o   28.890   0.4978  836.322   28.766  836.322   28.766   0.0000   0.0000   28.890   0.4978  ?   ?       ?      ? 
1 1 1    1   28    4 o   28.912   0.6798  838.956   39.307  838.956   39.307   0.0000   0.0000   28.912   0.6798  ?   ?       ?      ? 
1 1 1    1   28    5 o   13.706   0.6142  188.394   16.836  188.394   16.836   0.0000   0.0000   13.706   0.6142  ?   ?       ?      ? 
1 1 1    1   28    6 f   16.013   0.6153  257.178   19.705  257.178   19.705   0.0000   0.0000   16.013   0.6153  ?   ?       ?      ? 
1 1 1    1   28    7 o   11.004   0.6589  121.505   14.500  121.505   14.500   0.0000   0.0000   11.004   0.6589  ?   ?       ?      ? 
1 1 1    1   28    8 o   16.348   0.6324  268.181   20.677  268.181   20.677   0.0000   0.0000   16.348   0.6324  ?   ?       ?      ? 
1 1 1    1   28    9 o   11.804   0.6720  139.911   15.865  139.911   15.865   0.0000   0.0000   11.804   0.6720  ?   ?       ?      ? 
1 1 1    1   28   10 o   4.4397   1.2096   20.645   11.032   20.645   11.032   0.0000   0.0000   4.4397   1.2096  ?   ?       ?      ? 
1 1 1    1   28   11 o   13.481   1.0500  183.768   28.312  183.768   28.312   0.0000   0.0000   13.481   1.0500  ?   ?       ?      ? 
1 1 1    1   28   12 o   24.990   1.0217  631.186   51.063  631.186   51.063   0.0000   0.0000   24.990   1.0217  ?   ?       ?      ? 
1 1 1    1   28   13 o   16.041   1.0303  260.193   33.053  260.193   33.053   0.0000   0.0000   16.041   1.0303  ?   ?       ?      ? 
1 1 1    1   28   14 o   33.898   1.0390  1162.50   70.442  1162.50   70.442   0.0000   0.0000   33.898   1.0390  ?   ?       ?      ? 
1 1 1    1   28   15 o   8.7961   1.1103   78.420   19.533   78.420   19.533   0.0000   0.0000   8.7961   1.1103  ?   ?       ?      ? 
1 1 1    1   28   16 o   25.479   0.9520  655.735   48.512  655.735   48.512   0.0000   0.0000   25.479   0.9520  ?   ?       ?      ? 
1 1 1    1   28   17 o   20.783   0.5470  433.178   22.252  426.785   28.571  443.034   35.476   20.603   0.6934   20.963   0.8462 -0.3606606 1.093970 
1 1 1    1   28   18 o   9.2162   0.5369   79.985   9.5718  113.123   16.066   61.749   11.918   10.601   0.7578   7.8318   0.7609 2.768893 1.073844 
1 1 1    1   28   19 o   29.138   0.5063  853.593   29.489  875.967   42.482  832.786   40.967   29.505   0.7199   28.771   0.7120 0.7344685 1.012505 
1 1 1    1   28   20 o   26.768   0.4983  722.558   26.617  693.205   38.445  749.581   36.887   26.238   0.7326   27.298   0.6756 -1.060101 0.9965990 
1 1 1    1   28   21 o   9.3680   0.5768   87.524   10.562   93.215   17.053   83.983   13.453   9.6047   0.8877   9.1314   0.7366 0.4733229 1.153564 
1 1 1    1   28   22 o   14.647   0.4982  215.863   14.509  217.306   21.763  214.708   19.467   14.685   0.7410   14.608   0.6663 0.7745171E-01 0.9964977 
1 1 1    1   28   23 o   11.567   0.5354  132.169   12.249  155.421   19.119  115.978   15.954   12.411   0.7703   10.724   0.7438 1.686562 1.070796 
1 1 1    1   28   24 o   14.478   0.5123  210.458   14.715  218.180   22.435  204.629   19.493   14.703   0.7629   14.252   0.6839 0.4511042 1.024586 
1 1 1    1   28   25 o   7.4935   0.8077   64.704   10.596   38.118   16.780   82.337   13.665   5.9569   1.4272   9.0300   0.7567 -3.073084 1.615342 
1 1 1    1   28   26 o   14.896   0.5180  224.590   15.359  218.176   22.674  230.028   20.879   14.691   0.7717   15.101   0.6913 -0.4098806 1.036082 
1 1 1    1   28   27 f   11.563   0.5788  135.930   13.246  132.796   20.097  138.337   17.614   11.432   0.8789   11.693   0.7532 -0.2606688 1.157505 
1 1 1    1   28   28 o   7.7289   0.7240   60.656   11.088   65.234   17.100   57.335   14.564   7.9691   1.0729   7.4887   0.9724 0.4803233 1.447970 
1 1 1    1   28   29 o   10.846   0.5950  119.928   12.790  118.492   19.356  121.041   17.041   10.775   0.8982   10.917   0.7805 -0.1423588 1.189916 
1 1 1    1   28   30 o   8.0260   0.9568   73.481   13.967   87.569   17.955   51.893   22.227   9.2339   0.9722   6.8181   1.6482 2.415713 1.913570 
1 1 1    1   28   31 o   13.174   0.8275  182.222   21.597  170.830   32.150  191.590   29.155   12.752   1.2606   13.595   1.0722 -0.8433037 1.654905 
1 1 1    1   28   32 o   11.506   0.8560  138.553   19.661  149.308   28.819  129.187   26.892   11.923   1.2085   11.089   1.2125 0.8342237 1.711917 
1 1 1    1   28   33 o   5.8822   1.5385   39.089   18.306   0.0000   0.0000   39.089   18.306  ?   ?    5.8822   1.5385      ?      ? 
1 1 1    1   28   34 o   8.3164   0.9736   74.239   15.654   92.434   23.934   60.636   20.695   9.2823   1.2892   7.3505   1.4592 1.931751 1.947116 
1 1 1    1   28   35 o   5.7955   1.0791   34.380   13.955   67.321   22.177   12.787   17.955   7.6586   1.5015   3.9324   1.5503 3.726245 2.158261 
1 1 1    1   28   36 o   11.854   0.5818  147.449   13.606  135.879   20.477  156.594   18.206   11.390   0.8989   12.318   0.7390 -0.9279566 1.163654 
1 1 1    1   28   37 o   4.8131   0.9472   27.919   9.9939   15.916   15.843   35.852   12.880   3.9756   1.4838   5.6507   1.1778 -1.675112 1.894474 
1 1 1    1   28   38 o   12.887   0.5652  173.139   14.525  188.480   21.547  160.360   19.666   13.404   0.8037   12.370   0.7949 1.033926 1.130426 
1 1 1    1   28   39 o   5.0333   0.9372   31.606   10.004   19.924   15.577   39.807   13.050   4.1580   1.4835   5.9086   1.1457 -1.750536 1.874454 
1 1 1    1   29    0 f   12.208   0.4404  149.327   10.754  149.327   10.754   0.0000   0.0000   12.208   0.4404  ?   ?       ?      ? 
1 1 1    1   29    1 o   9.4734   0.4584   89.929   8.6851   89.929   8.6851   0.0000   0.0000   9.4734   0.4584  ?   ?       ?      ? 
1 1 1    1   29    2 o   6.6520   0.5259   44.369   6.9960   44.369   6.9960   0.0000   0.0000   6.6520   0.5259  ?   ?       ?      ? 
1 1 1    1   29    3 o   15.291   0.4463  234.283   13.649  234.283   13.649   0.0000   0.0000   15.291   0.4463  ?   ?       ?      ? 
1 1 1    1   29    4 o   21.109   0.6290  447.374   26.554  447.374   26.554   0.0000   0.0000   21.109   0.6290  ?   ?       ?      ? 
1 1 1    1   29    5 o   17.658   0.6116  312.972   21.597  312.972   21.597   0.0000   0.0000   17.658   0.6116  ?   ?       ?      ? 
1 1 1    1   29    6 o   12.259   0.6327  150.904   15.513  150.904   15.513   0.0000   0.0000   12.259   0.6327  ?   ?       ?      ? 
1 1 1    1   29    7 f   11.094   0.6623  123.618   14.694  123.618   14.694   0.0000   0.0000   11.094   0.6623  ?   ?       ?      ? 
1 1 1    1   29    8 o   27.807   0.6827  776.945   37.966  776.945   37.966   0.0000   0.0000   27.807   0.6827  ?   ?       ?      ? 
1 1 1    1   29    9 o   15.986   0.6378  256.656   20.392  256.656   20.392   0.0000   0.0000   15.986   0.6378  ?   ?       ?      ? 
1 1 1    1   29   10 o   12.276   0.6763  151.443   16.603  151.443   16.603   0.0000   0.0000   12.276   0.6763  ?   ?       ?      ? 
1 1 1    1   29   11 o   5.2617   1.6227   28.539   18.776   28.539   18.776   0.0000   0.0000   5.2617   1.6227  ?   ?       ?      ? 
1 1 1    1   29   12 o   12.327   1.1015  153.989   27.157  153.989   27.157   0.0000   0.0000   12.327   1.1015  ?   ?       ?      ? 
1 1 1    1   29   13 o   18.130   0.8818  331.559   31.973  331.559   31.973   0.0000   0.0000   18.130   0.8818  ?   ?       ?      ? 
1 1 1    1   29   14 o   23.644   0.9193  564.420   43.472  564.420   43.472   0.0000   0.0000   23.644   0.9193  ?   ?       ?      ? 
1 1 1    1   29   15 o   14.146   0.9385  202.160   26.553  202.160   26.553   0.0000   0.0000   14.146   0.9385  ?   ?       ?      ? 
1 1 1    1   29   16 o   7.0935   0.9952   50.907   14.120   50.907   14.120   0.0000   0.0000   7.0935   0.9952  ?   ?       ?      ? 
1 1 1    1   29   17 o   19.098   0.6930  366.902   26.470  366.902   26.470   0.0000   0.0000   19.098   0.6930  ?   ?       ?      ? 
1 1 1    1   29   18 o   18.500   0.5766  360.396   20.329  415.163   26.465  281.564   31.751   20.319   0.6512   16.681   0.9517 3.638123 1.153190 
1 1 1    1   29   19 o   20.761   0.4687  433.777   19.345  431.571   28.959  435.556   25.997   20.707   0.6993   20.816   0.6245 -0.1090412 0.9374990 
1 1 1    1   29   20 o   23.379   0.4822  549.929   22.492  553.570   33.007  546.773   30.731   23.446   0.7039   23.312   0.6591 0.1344185 0.9643201 
1 1 1    1   29   21 o   12.565   0.5140  161.291   12.588  148.832   19.737  169.834   16.344   12.138   0.8130   12.993   0.6290 -0.8544168 1.027908 
1 1 1    1   29   22 o   20.990   0.4851  446.333   20.229  416.834   29.744  471.718   27.592   20.330   0.7315   21.649   0.6373 -1.319071 0.9701670 
1 1 1    1   29   23 o   9.2687   0.5957   86.091   10.811   91.041   17.338   82.942   13.829   9.4747   0.9150   9.0628   0.7629 0.4119453 1.191328 
1 1 1    1   29   24 o   29.882   0.5242  904.204   31.247  848.717   44.850  956.538   43.557   28.976   0.7739   30.789   0.7074 -1.812757 1.048473 
1 1 1    1   29   25 o   11.412   0.5744  137.823   12.426  109.629   19.779  156.206   15.971   10.377   0.9531   12.447   0.6416 -2.070582 1.148884 
1 1 1    1   29   26 o   4.9886   0.8653   28.851   9.2925   10.831   15.435   39.095   11.638   3.7871   1.4529   6.1901   0.9400 -2.403019 1.730522 
1 1 1    1   29   27 o   23.867   0.5055  576.610   24.111  583.583   34.835  570.197   33.406   24.000   0.7257   23.733   0.7038 0.2677193 1.010929 
1 1 1    1   29   28 o   19.053   0.5066  368.243   19.259  364.924   28.128  371.172   26.424   18.963   0.7417   19.143   0.6902 -0.1804447 1.013129 
1 1 1    1   29   29 o   23.683   0.5090  571.803   24.018  528.944   34.502  612.105   33.457   22.799   0.7566   24.566   0.6809 -1.767244 1.017935 
1 1 1    1   29   30 o   13.687   0.7205  199.617   17.334  180.545   32.782  207.018   20.422   13.105   1.2507   14.269   0.7156 -1.163993 1.440994 
1 1 1    1   29   31 o   20.508   0.7739  439.752   31.519  503.440   44.960  378.203   44.198   22.027   1.0205   18.989   1.1638 3.038399 1.547866 
1 1 1    1   29   32 o   5.0185   1.2011   27.463   14.247   25.871   22.325   28.556   18.506   4.9670   1.7756   5.0700   1.6178 -0.1030264 2.402118 
1 1 1    1   29   33 o   9.6824   1.2919  101.049   25.018  101.049   25.018   0.0000   0.0000   9.6824   1.2919  ?   ?       ?      ? 
1 1 1    1   29   34 o   4.8835   1.1361   27.433   12.793   25.460   20.002   28.799   16.641   4.7769   1.6836   4.9902   1.5258 -0.2133536 2.272116 
1 1 1    1   29   35 o   3.3194   1.0068   3.2405   11.822  -3.0934   19.914   6.6881   14.692   3.2938   1.4733   3.3449   1.3725 -0.5104995E-01 2.013551 
1 1 1    1   29   36 o   3.0837   0.8686   5.1509   8.8596  -8.0953   14.346   13.318   11.264   2.5854   1.1925   3.5819   1.2633 -0.9964750 1.737248 
1 1 1    1   29   37 o   20.924   0.5158  456.403   21.554  441.439   30.994  470.418   29.994   20.564   0.7536   21.285   0.7046 -0.7205830 1.031668 
1 1 1    1   29   38 o   7.6294   0.7257   62.977   11.007   72.969   16.520   55.001   14.760   8.1779   1.0100   7.0809   1.0422 1.097027 1.451351 
1 1 1    1   30    0 o   24.571   0.4698  605.153   23.088  605.153   23.088   0.0000   0.0000   24.571   0.4698  ?   ?       ?      ? 
1 1 1    1   30    1 o   9.2804   0.4661   86.327   8.6503   86.327   8.6503   0.0000   0.0000   9.2804   0.4661  ?   ?       ?      ? 
1 1 1    1   30    2 o   33.568   0.5281  1130.22   35.456  1130.22   35.456   0.0000   0.0000   33.568   0.5281  ?   ?       ?      ? 
1 1 1    1   30    3 o   18.084   0.5178  327.980   18.729  327.980   18.729   0.0000   0.0000   18.084   0.5178  ?   ?       ?      ? 
1 1 1    1   30    4 o   11.419   0.6508  130.998   14.863  130.998   14.863   0.0000   0.0000   11.419   0.6508  ?   ?       ?      ? 
1 1 1    1   30    5 o   20.915   0.6347  439.368   26.550  439.368   26.550   0.0000   0.0000   20.915   0.6347  ?   ?       ?      ? 
1 1 1    1   30    6 o   13.596   0.6218  185.648   16.909  185.648   16.909   0.0000   0.0000   13.596   0.6218  ?   ?       ?      ? 
1 1 1    1   30    7 o   3.8313   1.1554   15.021   9.5902   15.021   9.5902   0.0000   0.0000   3.8313   1.1554  ?   ?       ?      ? 
1 1 1    1   30    8 f   8.3352   0.7538   69.914   12.566   69.914   12.566   0.0000   0.0000   8.3352   0.7538  ?   ?       ?      ? 
1 1 1    1   30    9 o   7.5994   0.8072   58.172   12.268   58.172   12.268   0.0000   0.0000   7.5994   0.8072  ?   ?       ?      ? 
1 1 1    1   30   10 o   18.517   0.9964  346.726   36.899  346.726   36.899   0.0000   0.0000   18.517   0.9964  ?   ?       ?      ? 
1 1 1    1   30   11 o   11.837   1.0982  142.068   25.999  142.068   25.999   0.0000   0.0000   11.837   1.0982  ?   ?       ?      ? 
1 1 1    1   30   12 o   35.138   1.1320  1253.07   79.554  1253.07   79.554   0.0000   0.0000   35.138   1.1320  ?   ?       ?      ? 
1 1 1    1   30   13 o   13.606   0.9140  186.973   24.872  186.973   24.872   0.0000   0.0000   13.606   0.9140  ?   ?       ?      ? 
1 1 1    1   30   14 o   28.746   0.9703  835.985   55.783  835.985   55.783   0.0000   0.0000   28.746   0.9703  ?   ?       ?      ? 
1 1 1    1   30   15 o   14.087   0.9556  200.815   26.923  200.815   26.923   0.0000   0.0000   14.087   0.9556  ?   ?       ?      ? 
1 1 1    1   30   16 o   14.396   0.7065  208.620   20.342  208.620   20.342   0.0000   0.0000   14.396   0.7065  ?   ?       ?      ? 
1 1 1    1   30   17 o   18.827   0.6886  356.769   25.928  356.769   25.928   0.0000   0.0000   18.827   0.6886  ?   ?       ?      ? 
1 1 1    1   30   18 o   15.640   0.7137  246.466   22.325  246.466   22.325   0.0000   0.0000   15.640   0.7137  ?   ?       ?      ? 
1 1 1    1   30   19 o   2.2807   0.6734   1.8433   4.7549 -16.9866   12.821   4.8461   5.1200   2.1869   1.0446   2.3744   0.8502 -0.1874685 1.346877 
1 1 1    1   30   20 o   22.647   0.4752  512.581   21.440  567.466   32.061  468.184   28.836   23.735   0.6754   21.560   0.6687 2.174490 0.9504625 
1 1 1    1   30   21 o   8.9757   0.5816   75.779   10.013  103.302   17.462   62.294   12.223   10.099   0.8645   7.8521   0.7783 2.247351 1.163234 
1 1 1    1   30   22 o   28.001   0.5080  792.284   28.386  776.262   41.271  806.667   39.104   27.722   0.7444   28.279   0.6914 -0.5570831 1.015923 
1 1 1    1   30   23 f   5.7052   0.8269   41.319   8.7174   16.264   15.587   52.723   10.516   4.1873   1.4851   7.2230   0.7279 -3.035715 1.653884 
1 1 1    1   30   24 o   2.6963   0.8268  -0.6605   7.5786  -0.0668   14.011  -0.9059   9.0104   3.0144   1.2941   2.3782   1.0295 0.6361966 1.653645 
1 1 1    1   30   25 o   4.8646   0.9118   26.721   8.9415   18.852   15.565   30.596   10.924   4.3578   1.4878   5.3714   1.0545 -1.013622 1.823608 
1 1 1    1   30   26 o   7.3010   0.7962   62.153   9.9608   40.256   16.927   73.752   12.320   6.0726   1.4192   8.5295   0.7222 -2.456889 1.592408 
1 1 1    1   30   27 o   7.1118   0.7894   58.227   9.8694   38.657   16.199   69.779   12.446   5.9395   1.3886   8.2842   0.7512 -2.344652 1.578723 
1 1 1    1   30   28 o   9.7345   0.6331  101.084   11.785   79.210   18.218  116.826   15.455   8.7492   1.0411   10.720   0.7208 -1.970436 1.266298 
1 1 1    1   30   29 o   4.2425   0.9421   14.203   9.5027   33.844   15.939   3.3735   11.836   5.5230   1.4313   2.9619   1.2254 2.561023 1.884187 
1 1 1    1   30   30 o   13.484   0.7194  197.273   16.891  170.977   31.963  207.462   19.896   12.696   1.2588   14.271   0.6971 -1.574936 1.438869 
1 1 1    1   30   31 o   4.0521   1.1434   10.552   14.639  -1.8666   21.856   20.656   19.714   3.5584   1.5702   4.5457   1.6626 -0.9873345 2.286822 
1 1 1    1   30   32 o   2.4423   0.8402 -29.5943   13.209 -39.1420   19.765 -21.8883   17.757   2.3514   1.1608   2.5331   1.2152 -0.1816425 1.680462 
1 1 1    1   30   33 o   10.469   0.8989  120.551   18.656  132.828   25.857  107.221   26.943   11.100   1.1647   9.8379   1.3694 1.262384 1.797706 
1 1 1    1   30   34 o   4.1124   1.1057   15.216   12.189   23.274   20.378   10.727   15.211   4.6076   1.6895   3.6172   1.4267 0.9903021 2.211321 
1 1 1    1   30   35 o   13.182   0.6288  181.449   16.309  171.631   21.028  196.270   25.836   12.792   0.8219   13.572   0.9518 -0.7798920 1.257599 
1 1 1    1   30   36 o   4.7139   1.0466   26.751   10.960   27.204   14.608   26.168   16.578   4.7666   1.4234   4.6612   1.5347 0.1054773 2.093196 
1 1 1    1   30   37 o   8.5691   0.6691   78.813   11.405   85.510   17.254   73.616   15.200   8.8716   0.9724   8.2665   0.9194 0.6051044 1.338209 
1 1 1    1   31    0 o   23.119   0.4659  535.816   21.544  535.816   21.544   0.0000   0.0000   23.119   0.4659  ?   ?       ?      ? 
1 1 1    1   31    1 o   13.848   0.4433  192.181   12.276  192.181   12.276   0.0000   0.0000   13.848   0.4433  ?   ?       ?      ? 
1 1 1    1   31    2 o   17.088   0.4480  292.661   15.312  292.661   15.312   0.0000   0.0000   17.088   0.4480  ?   ?       ?      ? 
1 1 1    1   31    3 o   22.871   0.6444  525.568   29.477  525.568   29.477   0.0000   0.0000   22.871   0.6444  ?   ?       ?      ? 
1 1 1    1   31    4 o   5.0160   1.0441   26.398   10.134   26.398   10.134   0.0000   0.0000   5.0160   1.0441  ?   ?       ?      ? 
1 1 1    1   31    5 o   17.092   0.6257  293.453   21.388  293.453   21.388   0.0000   0.0000   17.092   0.6257  ?   ?       ?      ? 
1 1 1    1   31    6 o   10.056   0.6851  101.675   13.779  101.675   13.779   0.0000   0.0000   10.056   0.6851  ?   ?       ?      ? 
1 1 1    1   31    7 o   6.1257   0.8856   37.867   10.850   37.867   10.850   0.0000   0.0000   6.1257   0.8856  ?   ?       ?      ? 
1 1 1    1   31    8 o   8.7356   0.7387   76.802   12.906   76.802   12.906   0.0000   0.0000   8.7356   0.7387  ?   ?       ?      ? 
1 1 1    1   31    9 o   33.128   0.7282  1104.48   48.250  1104.48   48.250   0.0000   0.0000   33.128   0.7282  ?   ?       ?      ? 
1 1 1    1   31   10 o   23.285   1.0092  549.088   46.997  549.088   46.997   0.0000   0.0000   23.285   1.0092  ?   ?       ?      ? 
1 1 1    1   31   11 o   13.456   1.0726  183.774   28.866  183.774   28.866   0.0000   0.0000   13.456   1.0726  ?   ?       ?      ? 
1 1 1    1   31   12 o   22.418   1.0143  509.411   45.479  509.411   45.479   0.0000   0.0000   22.418   1.0143  ?   ?       ?      ? 
1 1 1    1   31   13 o   23.559   0.9047  561.070   42.629  561.070   42.629   0.0000   0.0000   23.559   0.9047  ?   ?       ?      ? 
1 1 1    1   31   14 f   20.716   0.9065  434.007   37.556  434.007   37.556   0.0000   0.0000   20.716   0.9065  ?   ?       ?      ? 
1 1 1    1   31   15 o   14.275   0.9591  206.538   27.382  206.538   27.382   0.0000   0.0000   14.275   0.9591  ?   ?       ?      ? 
1 1 1    1   31   16 o   28.469   0.7234  817.062   41.187  817.062   41.187   0.0000   0.0000   28.469   0.7234  ?   ?       ?      ? 
1 1 1    1   31   17 o   15.400   0.7100  239.044   21.869  239.044   21.869   0.0000   0.0000   15.400   0.7100  ?   ?       ?      ? 
1 1 1    1   31   18 o   7.7148   1.0050   60.515   15.507   60.515   15.507   0.0000   0.0000   7.7148   1.0050  ?   ?       ?      ? 
1 1 1    1   31   19 o   5.2682   1.3812   29.719   14.731   29.719   14.731   0.0000   0.0000   5.2682   1.3812  ?   ?       ?      ? 
1 1 1    1   31   20 o   15.211   0.5912  241.888   17.325  272.112   22.657  199.327   26.886   16.423   0.6898   13.999   0.9603 2.424546 1.182358 
1 1 1    1   31   21 o   6.5998   0.7795   46.079   9.7386   41.824   15.312   48.969   12.620   6.2605   1.2664   6.9390   0.9093 -0.6785364 1.559085 
1 1 1    1   31   22 o   13.020   0.5021  171.153   12.756  173.051   20.458  169.945   16.317   13.063   0.7831   12.977   0.6287 0.8560371E-01 1.004193 
1 1 1    1   31   23 o   9.4693   0.5919   94.801   10.494   79.915   17.487  103.180   13.120   8.8333   0.9898   10.105   0.6491 -1.271993 1.183713 
1 1 1    1   31   24 o   23.388   0.4908  554.856   22.870  542.491   33.650  565.471   31.177   23.131   0.7274   23.645   0.6593 -0.5137787 0.9816890 
1 1 1    1   31   25 o   5.3987   0.8621   28.780   8.8179   43.109   15.244   21.574   10.810   6.3240   1.2495   4.4734   1.1882 1.850556 1.724276 
1 1 1    1   31   26 o   16.102   0.5030  264.519   16.037  255.071   24.204  271.912   21.411   15.825   0.7648   16.379   0.6536 -0.5543842 1.006018 
1 1 1    1   31   27 o   12.230   0.5331  151.837   12.851  156.053   20.052  148.899   16.741   12.355   0.8115   12.105   0.6915 0.2503519 1.066143 
1 1 1    1   31   28 o   6.1925   0.8266   46.391   9.2080   26.311   15.467   57.414   11.460   4.8884   1.4658   7.4965   0.7644 -2.608067 1.653138 
1 1 1    1   31   29 o   10.247   0.5862  109.034   11.766  101.992   18.229  114.064   15.405   9.9281   0.9181   10.565   0.7291 -0.6368589 1.172344 
1 1 1    1   31   30 o   15.665   0.6908  265.633   18.887  236.148   35.844  276.967   22.222   14.864   1.2057   16.466   0.6748 -1.601542 1.381686 
1 1 1    1   31   31 o   2.7509   0.8984  -6.2237   9.1146  -3.7908   20.464  -6.8258   10.180   3.3251   1.4899   2.1768   1.0042 1.148312 1.796758 
1 1 1    1   31   32 o   3.7120   1.0867   7.3567   13.443   14.875   19.116   0.0005   18.909   4.0831   1.6029   3.3408   1.4678 0.7423215 2.173430 
1 1 1    1   31   33 o   10.882   0.8789  131.488   18.916  148.626   26.382  113.355   27.137   11.708   1.1266   10.057   1.3492 1.651342 1.757725 
1 1 1    1   31   34 o   8.4723   1.0382   83.870   17.187   76.416   23.633   92.238   25.041   7.9797   1.5366   8.9648   1.3966 -0.9850998 2.076454 
1 1 1    1   31   35 o   3.6002   0.9253   7.9371   10.451   26.780   14.703 -11.3060   14.858   4.7075   1.4331   2.4930   1.1709 2.214496 1.850623 
1 1 1    1   32    0 o   12.764   0.4490  163.322   11.462  163.322   11.462   0.0000   0.0000   12.764   0.4490  ?   ?       ?      ? 
1 1 1    1   32    1 o   14.461   0.4464  209.647   12.911  209.647   12.911   0.0000   0.0000   14.461   0.4464  ?   ?       ?      ? 
1 1 1    1   32    2 f   15.082   0.4500  228.035   13.572  228.035   13.572   0.0000   0.0000   15.082   0.4500  ?   ?       ?      ? 
1 1 1    1   32    3 f   7.5331   0.7577   57.162   11.416   57.162   11.416   0.0000   0.0000   7.5331   0.7577  ?   ?       ?      ? 
1 1 1    1   32    4 o   22.863   0.6550  525.625   29.952  525.625   29.952   0.0000   0.0000   22.863   0.6550  ?   ?       ?      ? 
1 1 1    1   32    5 o   6.2116   0.9011   38.993   11.194   38.993   11.194   0.0000   0.0000   6.2116   0.9011  ?   ?       ?      ? 
1 1 1    1   32    6 o   4.9291   1.1323   25.669   10.928   25.669   10.928   0.0000   0.0000   4.9291   1.1323  ?   ?       ?      ? 
1 1 1    1   32    7 o   18.522   0.6250  344.844   23.153  344.844   23.153   0.0000   0.0000   18.522   0.6250  ?   ?       ?      ? 
1 1 1    1   32    8 o   4.8628   1.1044   24.962   10.496   24.962   10.496   0.0000   0.0000   4.8628   1.1044  ?   ?       ?      ? 
1 1 1    1   32    9 o   23.507   0.6552  555.795   30.806  555.795   30.806   0.0000   0.0000   23.507   0.6552  ?   ?       ?      ? 
1 1 1    1   32   10 o   7.6311   1.4336   61.691   21.077   61.691   21.077   0.0000   0.0000   7.6311   1.4336  ?   ?       ?      ? 
1 1 1    1   32   11 o   7.7023   1.4729   63.074   21.862   63.074   21.862   0.0000   0.0000   7.7023   1.4729  ?   ?       ?      ? 
1 1 1    1   32   12 o   10.994   1.1844  123.455   26.042  123.455   26.042   0.0000   0.0000   10.994   1.1844  ?   ?       ?      ? 
1 1 1    1   32   13 o   15.091   0.8881  230.558   26.806  230.558   26.806   0.0000   0.0000   15.091   0.8881  ?   ?       ?      ? 
1 1 1    1   32   14 f   7.2570   1.3737   55.888   19.208   55.888   19.208   0.0000   0.0000   7.2570   1.3737  ?   ?       ?      ? 
1 1 1    1   32   15 f   16.634   0.6976  278.927   23.206  278.927   23.206   0.0000   0.0000   16.634   0.6976  ?   ?       ?      ? 
1 1 1    1   32   16 o   16.258   0.7062  266.618   22.963  266.618   22.963   0.0000   0.0000   16.258   0.7062  ?   ?       ?      ? 
1 1 1    1   32   17 o   5.6566   1.3113   34.257   14.546   34.257   14.546   0.0000   0.0000   5.6566   1.3113  ?   ?       ?      ? 
1 1 1    1   32   18 o   9.9742   0.8600  100.929   17.156  100.929   17.156   0.0000   0.0000   9.9742   0.8600  ?   ?       ?      ? 
1 1 1    1   32   19 o   14.362   0.7396  208.749   21.244  208.749   21.244   0.0000   0.0000   14.362   0.7396  ?   ?       ?      ? 
1 1 1    1   32   20 o   17.457   0.7114  308.396   24.839  308.396   24.839   0.0000   0.0000   17.457   0.7114  ?   ?       ?      ? 
1 1 1    1   32   21 o   4.5483   0.9079   22.427   8.4841   19.631   14.169   23.989   10.593   4.3659   1.4179   4.7308   1.1343 -0.3648190 1.815787 
1 1 1    1   32   22 o   23.925   0.4814  576.747   22.936  607.818   34.403  551.889   30.772   24.493   0.7023   23.357   0.6587 1.135836 0.9628840 
1 1 1    1   32   23 o   8.4682   0.5920   70.945   9.4989   80.269   16.718   66.499   11.543   8.8427   0.9453   8.0938   0.7131 0.7489042 1.184093 
1 1 1    1   32   24 o   14.941   0.4915  222.411   14.523  255.873   22.703  199.238   18.894   15.867   0.7154   14.014   0.6741 1.853118 0.9829587 
1 1 1    1   32   25 o   16.367   0.4871  271.484   15.802  277.272   24.112  267.127   20.921   16.504   0.7305   16.231   0.6445 0.2729359 0.9741730 
1 1 1    1   32   26 o   9.0996   0.5918   84.548   10.442   86.494   17.059   83.381   13.206   9.1557   0.9316   9.0434   0.7301 0.1123161 1.183619 
1 1 1    1   32   27 o   14.212   0.5091  204.349   14.346  220.028   22.073  192.882   18.877   14.667   0.7525   13.758   0.6860 0.9085217 1.018284 
1 1 1    1   32   28 o   19.257   0.4929  379.405   18.910  374.440   27.893  383.628   25.724   19.121   0.7294   19.394   0.6632 -0.2728672 0.9858360 
1 1 1    1   32   29 o   18.611   0.6319  353.116   21.097  380.475   40.425  342.875   24.733   18.930   1.0677   18.292   0.6761 0.6383362 1.263773 
1 1 1    1   32   30 o   22.351   0.6293  510.281   25.740  553.678   47.791  492.550   30.549   22.816   1.0473   21.886   0.6979 0.9291954 1.258561 
1 1 1    1   32   31 o   5.7121   1.0743   34.994   10.696   45.722   23.715   32.254   11.983   6.0495   1.8153   5.3746   1.1496 0.6748891 2.148693 
1 1 1    1   32   32 o   5.7419   1.0318   39.319   10.770   38.064   21.976   39.716   12.355   5.4947   1.7640   5.9892   1.0708 -0.4945078 2.063552 
1 1 1    1   32   33 o   3.6421   1.0743   7.8216   13.487  -2.2178   20.080   16.073   18.204   3.2680   1.4693   4.0161   1.5677 -0.7480314 2.148582 
1 1 1    1   32   34 o   8.2641   0.8645   74.945   13.686   68.834   16.837   86.844   23.495   7.9023   1.0653   8.6259   1.3619 -0.7235789 1.729076 
1 1 1    1   33    0 o   27.368   0.4932  751.571   26.997  751.571   26.997   0.0000   0.0000   27.368   0.4932  ?   ?       ?      ? 
1 1 1    1   33    1 o   9.4297   0.4807   89.206   9.0655   89.206   9.0655   0.0000   0.0000   9.4297   0.4807  ?   ?       ?      ? 
1 1 1    1   33    2 o   4.6892   0.6544   22.121   6.1371   22.121   6.1371   0.0000   0.0000   4.6892   0.6544  ?   ?       ?      ? 
1 1 1    1   33    3 o   9.7956   0.6840   96.595   13.400   96.595   13.400   0.0000   0.0000   9.7956   0.6840  ?   ?       ?      ? 
1 1 1    1   33    4 o   26.106   0.6760  686.057   35.295  686.057   35.295   0.0000   0.0000   26.106   0.6760  ?   ?       ?      ? 
1 1 1    1   33    5 o   12.922   0.6582  168.044   17.010  168.044   17.010   0.0000   0.0000   12.922   0.6582  ?   ?       ?      ? 
1 1 1    1   33    6 o   7.3465   0.8287   54.533   12.176   54.533   12.176   0.0000   0.0000   7.3465   0.8287  ?   ?       ?      ? 
1 1 1    1   33    7 o   25.472   0.6731  653.372   34.291  653.372   34.291   0.0000   0.0000   25.472   0.6731  ?   ?       ?      ? 
1 1 1    1   33    8 o   10.795   0.6859  117.392   14.809  117.392   14.809   0.0000   0.0000   10.795   0.6859  ?   ?       ?      ? 
1 1 1    1   33    9 o   14.574   0.6502  213.827   18.951  213.827   18.951   0.0000   0.0000   14.574   0.6502  ?   ?       ?      ? 
1 1 1    1   33   10 o   18.425   1.0165  345.123   37.457  345.123   37.457   0.0000   0.0000   18.425   1.0165  ?   ?       ?      ? 
1 1 1    1   33   11 o   18.644   1.0184  353.608   37.974  353.608   37.974   0.0000   0.0000   18.644   1.0184  ?   ?       ?      ? 
1 1 1    1   33   12 o   13.948   0.8940  197.236   24.938  197.236   24.938   0.0000   0.0000   13.948   0.8940  ?   ?       ?      ? 
1 1 1    1   33   13 o   12.109   0.9285  148.894   22.487  148.894   22.487   0.0000   0.0000   12.109   0.9285  ?   ?       ?      ? 
1 1 1    1   33   14 o   7.9902   1.4610   68.215   22.486   68.215   22.486   0.0000   0.0000   7.9902   1.4610  ?   ?       ?      ? 
1 1 1    1   33   15 o   25.792   0.7020  671.767   36.210  671.767   36.210   0.0000   0.0000   25.792   0.7020  ?   ?       ?      ? 
1 1 1    1   33   16 o   15.404   0.7142  239.941   22.005  239.941   22.005   0.0000   0.0000   15.404   0.7142  ?   ?       ?      ? 
1 1 1    1   33   17 o   10.607   0.8269  114.305   17.540  114.305   17.540   0.0000   0.0000   10.607   0.8269  ?   ?       ?      ? 
1 1 1    1   33   18 o   13.745   0.7467  191.539   20.527  191.539   20.527   0.0000   0.0000   13.745   0.7467  ?   ?       ?      ? 
1 1 1    1   33   19 o   13.697   0.7501  190.352   20.548  190.352   20.548   0.0000   0.0000   13.697   0.7501  ?   ?       ?      ? 
1 1 1    1   33   20 o   8.3863   0.9842   72.230   16.508   72.230   16.508   0.0000   0.0000   8.3863   0.9842  ?   ?       ?      ? 
1 1 1    1   33   21 o   4.3925   1.4281   20.160   14.371   20.160   14.371   0.0000   0.0000   4.3925   1.4281  ?   ?       ?      ? 
1 1 1    1   33   22 o   17.133   0.7124  298.320   24.410  298.320   24.410   0.0000   0.0000   17.133   0.7124  ?   ?       ?      ? 
1 1 1    1   33   23 o   8.5349   0.5685   72.686   8.9675   79.129   16.422   69.948   10.705   8.7651   0.9368   8.3048   0.6445 0.4602890 1.137055 
1 1 1    1   33   24 o   4.4091   0.8080   23.289   7.3467   9.5806   14.399   28.113   8.5422   3.5799   1.3951   5.2383   0.8154 -1.658366 1.615937 
1 1 1    1   33   25 o   4.2703   0.8306   21.688   7.4638   9.9713   14.089   26.258   8.8001   3.5724   1.3834   4.9682   0.9195 -1.395785 1.661130 
1 1 1    1   33   26 o   17.066   0.4840  297.509   16.360  296.525   24.893  298.257   21.705   17.016   0.7314   17.116   0.6341 -0.9974098E-01 0.9680174 
1 1 1    1   33   27 o   12.566   0.5187  163.352   12.749  157.631   20.033  167.247   16.528   12.341   0.8116   12.791   0.6461 -0.4503326 1.037373 
1 1 1    1   33   28 o   10.587   0.5569  115.881   11.517  116.998   18.381  115.159   14.777   10.590   0.8679   10.584   0.6981 0.5753517E-02 1.113770 
1 1 1    1   33   29 o   15.848   0.6696  269.777   18.396  254.107   35.781  275.407   21.447   15.314   1.1683   16.382   0.6546 -1.068313 1.339188 
1 1 1    1   33   30 o   3.1389   0.9314   6.0402   8.2176  -3.8252   20.980   7.8280   8.9312   3.3114   1.4941   2.9664   1.1127 0.3450119 1.862899 
1 1 1    1   33   31 o   4.5799   0.9929   25.286   9.1960   18.876   20.567   26.887   10.281   4.2690   1.6664   4.8907   1.0799 -0.6216969 1.985704 
1 1 1    1   33   32 o   8.6423   0.7243   70.563   11.400  110.956   22.604   56.786   13.201   10.001   1.1301   7.2838   0.9062 2.716919 1.448577 
1 1 1    1   34    0 o   21.880   0.4694  480.461   20.540  480.461   20.540   0.0000   0.0000   21.880   0.4694  ?   ?       ?      ? 
1 1 1    1   34    1 o   16.526   0.4569  274.047   15.101  274.047   15.101   0.0000   0.0000   16.526   0.4569  ?   ?       ?      ? 
1 1 1    1   34    2 o   33.010   0.6217  1096.52   41.044  1096.52   41.044   0.0000   0.0000   33.010   0.6217  ?   ?       ?      ? 
1 1 1    1   34    3 o   31.731   0.7261  1015.59   46.080  1015.59   46.080   0.0000   0.0000   31.731   0.7261  ?   ?       ?      ? 
1 1 1    1   34    4 o   19.826   0.6453  395.809   25.588  395.809   25.588   0.0000   0.0000   19.826   0.6453  ?   ?       ?      ? 
1 1 1    1   34    5 o   9.2202   0.7301   85.779   13.464   85.779   13.464   0.0000   0.0000   9.2202   0.7301  ?   ?       ?      ? 
1 1 1    1   34    6 o   22.804   0.6581  523.918   30.014  523.918   30.014   0.0000   0.0000   22.804   0.6581  ?   ?       ?      ? 
1 1 1    1   34    7 o   19.242   0.6500  372.987   25.016  372.987   25.016   0.0000   0.0000   19.242   0.6500  ?   ?       ?      ? 
1 1 1    1   34    8 f   4.9417   1.2008   26.023   11.752   26.023   11.752   0.0000   0.0000   4.9417   1.2008  ?   ?       ?      ? 
1 1 1    1   34    9 o   7.4941   1.4853   60.268   21.475   60.268   21.475   0.0000   0.0000   7.4941   1.4853  ?   ?       ?      ? 
1 1 1    1   34   10 o   10.143   1.2020  105.712   24.383  105.712   24.383   0.0000   0.0000   10.143   1.2020  ?   ?       ?      ? 
1 1 1    1   34   11 o   5.6399   1.6554   34.295   19.895   34.295   19.895   0.0000   0.0000   5.6399   1.6554  ?   ?       ?      ? 
1 1 1    1   34   12 o   14.290   0.8857  207.654   25.312  207.654   25.312   0.0000   0.0000   14.290   0.8857  ?   ?       ?      ? 
1 1 1    1   34   13 o   4.9947   1.4514   26.765   15.362   26.765   15.362   0.0000   0.0000   4.9947   1.4514  ?   ?       ?      ? 
1 1 1    1   34   14 o   5.2991   1.8162   28.768   23.196   28.768   23.196   0.0000   0.0000   5.2991   1.8162  ?   ?       ?      ? 
1 1 1    1   34   15 o   12.744   0.8115  165.076   20.684  165.076   20.684   0.0000   0.0000   12.744   0.8115  ?   ?       ?      ? 
1 1 1    1   34   16 o   9.0825   0.8880   84.183   16.131   84.183   16.131   0.0000   0.0000   9.0825   0.8880  ?   ?       ?      ? 
1 1 1    1   34   17 o   10.733   0.8047  117.257   17.274  117.257   17.274   0.0000   0.0000   10.733   0.8047  ?   ?       ?      ? 
1 1 1    1   34   18 o   7.5581   1.0151   58.898   15.344   58.898   15.344   0.0000   0.0000   7.5581   1.0151  ?   ?       ?      ? 
1 1 1    1   34   19 o   19.382   0.6986  381.479   27.079  381.479   27.079   0.0000   0.0000   19.382   0.6986  ?   ?       ?      ? 
1 1 1    1   34   20 o   15.004   0.7390  229.173   22.175  229.173   22.175   0.0000   0.0000   15.004   0.7390  ?   ?       ?      ? 
1 1 1    1   34   21 o   13.005   0.7708  172.673   20.048  172.673   20.048   0.0000   0.0000   13.005   0.7708  ?   ?       ?      ? 
1 1 1    1   34   22 o   15.845   0.7346  256.224   23.279  256.224   23.279   0.0000   0.0000   15.845   0.7346  ?   ?       ?      ? 
1 1 1    1   34   23 f   11.541   0.8076  136.777   18.640  136.777   18.640   0.0000   0.0000   11.541   0.8076  ?   ?       ?      ? 
1 1 1    1   34   24 o   16.058   0.5647  270.871   17.731  306.348   23.864  227.152   26.492   17.315   0.6891   14.802   0.8949 2.513229 1.129497 
1 1 1    1   34   25 o   4.2095   0.8424   14.847   7.1222   33.324   13.844   8.1967   8.3056   5.4365   1.2923   2.9824   1.0809 2.454144 1.684728 
1 1 1    1   34   26 o   4.2396   0.8925   18.495   7.5318   24.711   14.157   16.041   8.8952   4.6577   1.4037   3.8214   1.1027 0.8362978 1.785003 
1 1 1    1   34   27 o   7.2526   0.6584   54.702   9.1363   57.736   15.480   53.081   11.318   7.3545   1.0524   7.1506   0.7914 0.2039170 1.316764 
1 1 1    1   34   28 o   2.9299   0.9220  -4.0512   7.5621   12.525   20.325  -6.7146   8.1470   3.9714   1.6202   1.8883   0.8804 2.083099 1.843943 
1 1 1    1   34   29 o   4.2755   0.9464   22.530   8.6603   9.0256   20.430   25.488   9.5619   3.7685   1.5880   4.7825   1.0301 -1.014023 1.892824 
1 1 1    1   34   30 o   5.6575   0.9950   41.254   9.8613   29.654   23.198   43.813   10.895   4.8833   1.8008   6.4317   0.8469 -1.548474 1.990061 
1 1 1    1   34   31 o   5.3553   0.9842   29.810   9.5087   48.377   19.433   23.965   10.903   6.1835   1.5688   4.5271   1.1889 1.656403 1.968450 
1 1 1    1   35    0 o   12.165   0.4605  148.596   11.205  148.596   11.205   0.0000   0.0000   12.165   0.4605  ?   ?       ?      ? 
1 1 1    1   35    1 o   16.636   0.4597  277.907   15.294  277.907   15.294   0.0000   0.0000   16.636   0.4597  ?   ?       ?      ? 
1 1 1    1   35    2 o   6.9422   0.8023   48.804   11.139   48.804   11.139   0.0000   0.0000   6.9422   0.8023  ?   ?       ?      ? 
1 1 1    1   35    3 o   21.573   0.6548  469.377   28.254  469.377   28.254   0.0000   0.0000   21.573   0.6548  ?   ?       ?      ? 
1 1 1    1   35    4 o   3.0521   1.1357   7.4681   9.2677   7.4681   9.2677   0.0000   0.0000   3.0521   1.1357  ?   ?       ?      ? 
1 1 1    1   35    5 o   13.234   0.6589  176.745   17.439  176.745   17.439   0.0000   0.0000   13.234   0.6589  ?   ?       ?      ? 
1 1 1    1   35    6 o   23.676   0.6666  565.942   31.566  565.942   31.566   0.0000   0.0000   23.676   0.6666  ?   ?       ?      ? 
1 1 1    1   35    7 o   23.029   0.6638  535.549   30.571  535.549   30.571   0.0000   0.0000   23.029   0.6638  ?   ?       ?      ? 
1 1 1    1   35    8 o   5.1606   1.1763   28.518   11.871   28.518   11.871   0.0000   0.0000   5.1606   1.1763  ?   ?       ?      ? 
1 1 1    1   35    9 o   5.0040   1.6208   26.223   18.522   26.223   18.522   0.0000   0.0000   5.0040   1.6208  ?   ?       ?      ? 
1 1 1    1   35   10 o   17.262   1.0288  305.716   35.520  305.716   35.520   0.0000   0.0000   17.262   1.0288  ?   ?       ?      ? 
1 1 1    1   35   11 o   29.527   1.0882  897.856   64.263  897.856   64.263   0.0000   0.0000   29.527   1.0882  ?   ?       ?      ? 
1 1 1    1   35   12 o   16.933   0.8692  292.327   29.435  292.327   29.435   0.0000   0.0000   16.933   0.8692  ?   ?       ?      ? 
1 1 1    1   35   13 o   11.956   1.0128  146.915   24.218  146.915   24.218   0.0000   0.0000   11.956   1.0128  ?   ?       ?      ? 
1 1 1    1   35   14 o   7.7658   1.6470   67.063   24.787   67.063   24.787   0.0000   0.0000   7.7658   1.6470  ?   ?       ?      ? 
1 1 1    1   35   15 o   16.707   0.7382  283.795   24.664  283.795   24.664   0.0000   0.0000   16.707   0.7382  ?   ?       ?      ? 
1 1 1    1   35   16 o   9.4370   0.9675   91.717   18.261   91.717   18.261   0.0000   0.0000   9.4370   0.9675  ?   ?       ?      ? 
1 1 1    1   35   17 o   3.9764   1.4055   15.278   13.950   15.278   13.950   0.0000   0.0000   3.9764   1.4055  ?   ?       ?      ? 
1 1 1    1   35   18 o   15.882   0.7086  256.648   22.506  256.648   22.506   0.0000   0.0000   15.882   0.7086  ?   ?       ?      ? 
1 1 1    1   35   19 o   9.9111   0.8574  100.913   16.995  100.913   16.995   0.0000   0.0000   9.9111   0.8574  ?   ?       ?      ? 
1 1 1    1   35   20 o   9.9280   0.8433  101.367   16.745  101.367   16.745   0.0000   0.0000   9.9280   0.8433  ?   ?       ?      ? 
1 1 1    1   35   21 o   8.3001   0.9573   71.622   15.891   71.622   15.891   0.0000   0.0000   8.3001   0.9573  ?   ?       ?      ? 
1 1 1    1   35   22 o   12.480   0.7817  160.378   19.512  160.378   19.512   0.0000   0.0000   12.480   0.7817  ?   ?       ?      ? 
1 1 1    1   35   23 f   5.0910   1.3771   29.631   14.360   29.631   14.360   0.0000   0.0000   5.0910   1.3771  ?   ?       ?      ? 
1 1 1    1   35   24 o   2.6237   1.1835  -4.6417   13.157  -4.6417   13.157   0.0000   0.0000   2.6237   1.1835  ?   ?       ?      ? 
1 1 1    1   35   25 o   12.115   0.7965  152.487   19.297  152.487   19.297   0.0000   0.0000   12.115   0.7965  ?   ?       ?      ? 
1 1 1    1   35   26 o   3.6936   0.8295   8.0184   6.4732   30.036   13.997   2.0277   7.3009   5.0784   1.3535   2.3089   0.9594 2.769456 1.659048 
1 1 1    1   35   27 o   6.1213   0.7647   43.073   8.2099   36.851   14.774   45.853   9.8748   5.6085   1.3362   6.6341   0.7442 -1.025536 1.529472 
1 1 1    1   35   28 o   5.7039   0.9265   47.439   9.5275   16.994   22.289   54.246   10.539   4.1980   1.7027   7.2098   0.7309 -3.011760 1.852941 
1 1 1    1   35   29 o   5.8107   1.0021   38.256   9.7164   44.946   22.597   36.739   10.762   5.7816   1.7797   5.8398   0.9214 -0.5816603E-01 2.004117 
1 1 1    1   36    0 o   8.1439   0.5008   66.737   8.1573   66.737   8.1573   0.0000   0.0000   8.1439   0.5008  ?   ?       ?      ? 
1 1 1    1   36    1 o   6.4611   0.5604   42.073   7.2421   42.073   7.2421   0.0000   0.0000   6.4611   0.5604  ?   ?       ?      ? 
1 1 1    1   36    2 o   24.066   0.6779  585.828   32.630  585.828   32.630   0.0000   0.0000   24.066   0.6779  ?   ?       ?      ? 
1 1 1    1   36    3 o   16.770   0.6479  284.220   21.731  284.220   21.731   0.0000   0.0000   16.770   0.6479  ?   ?       ?      ? 
1 1 1    1   36    4 o   7.2112   0.8139   52.877   11.738   52.877   11.738   0.0000   0.0000   7.2112   0.8139  ?   ?       ?      ? 
1 1 1    1   36    5 o   18.773   0.6441  356.204   24.183  356.204   24.183   0.0000   0.0000   18.773   0.6441  ?   ?       ?      ? 
1 1 1    1   36    6 o   21.970   0.6613  488.193   29.056  488.193   29.056   0.0000   0.0000   21.970   0.6613  ?   ?       ?      ? 
1 1 1    1   36    7 o   5.1852   1.1313   28.809   11.403   28.809   11.403   0.0000   0.0000   5.1852   1.1313  ?   ?       ?      ? 
1 1 1    1   36    8 o   10.163   0.7390  104.843   15.020  104.843   15.020   0.0000   0.0000   10.163   0.7390  ?   ?       ?      ? 
1 1 1    1   36    9 o   10.251   1.1599  109.167   23.780  109.167   23.780   0.0000   0.0000   10.251   1.1599  ?   ?       ?      ? 
1 1 1    1   36   10 o   8.9298   1.2918   83.750   23.071   83.750   23.071   0.0000   0.0000   8.9298   1.2918  ?   ?       ?      ? 
1 1 1    1   36   11 o   15.577   1.0414  250.864   32.446  250.864   32.446   0.0000   0.0000   15.577   1.0414  ?   ?       ?      ? 
1 1 1    1   36   12 o   8.5975   1.0215   76.381   17.565   76.381   17.565   0.0000   0.0000   8.5975   1.0215  ?   ?       ?      ? 
1 1 1    1   36   13 o   4.1072   1.6548   10.833   20.902   10.833   20.902   0.0000   0.0000   4.1072   1.6548  ?   ?       ?      ? 
1 1 1    1   36   14 o   21.545   0.7028  472.013   30.283  472.013   30.283   0.0000   0.0000   21.545   0.7028  ?   ?       ?      ? 
1 1 1    1   36   15 o   14.586   0.7563  217.121   22.064  217.121   22.064   0.0000   0.0000   14.586   0.7563  ?   ?       ?      ? 
1 1 1    1   36   16 o   12.261   0.8333  154.267   20.434  154.267   20.434   0.0000   0.0000   12.261   0.8333  ?   ?       ?      ? 
1 1 1    1   36   17 o   12.705   0.8078  165.636   20.524  165.636   20.524   0.0000   0.0000   12.705   0.8078  ?   ?       ?      ? 
1 1 1    1   36   18 o   5.4396   1.4206   33.300   15.623   33.300   15.623   0.0000   0.0000   5.4396   1.4206  ?   ?       ?      ? 
1 1 1    1   36   19 o   15.041   0.7269  231.881   21.867  231.881   21.867   0.0000   0.0000   15.041   0.7269  ?   ?       ?      ? 
1 1 1    1   36   20 o   1.8943   0.9284 -21.8981   11.915 -21.8981   11.915   0.0000   0.0000   1.8943   0.9284  ?   ?       ?      ? 
1 1 1    1   36   21 o   17.575   0.7096  317.748   24.942  317.748   24.942   0.0000   0.0000   17.575   0.7096  ?   ?       ?      ? 
1 1 1    1   36   22 o   3.9288   1.3849   16.130   13.536   16.130   13.536   0.0000   0.0000   3.9288   1.3849  ?   ?       ?      ? 
1 1 1    1   36   23 f   15.955   0.7288  263.154   23.255  263.154   23.255   0.0000   0.0000   15.955   0.7288  ?   ?       ?      ? 
1 1 1    1   36   24 o   6.3622   1.2154   45.764   14.902   45.764   14.902   0.0000   0.0000   6.3622   1.2154  ?   ?       ?      ? 
1 1 1    1   36   25 o   7.7201   1.0347   64.471   15.976   64.471   15.976   0.0000   0.0000   7.7201   1.0347  ?   ?       ?      ? 
1 1 1    1   36   26 o   4.1091   1.4382   19.256   14.580   19.256   14.580   0.0000   0.0000   4.1091   1.4382  ?   ?       ?      ? 
1 1 1    1   36   27 o   4.6307   0.8068   24.714   6.5896   23.020   14.283   25.173   7.4272   4.3712   1.4238   4.8902   0.7594 -0.5190549 1.613665 
1 1 1    1   37    0 o   13.649   0.5575  188.093   15.219  188.093   15.219   0.0000   0.0000   13.649   0.5575  ?   ?       ?      ? 
1 1 1    1   37    1 o   17.147   0.5476  296.755   18.779  296.755   18.779   0.0000   0.0000   17.147   0.5476  ?   ?       ?      ? 
1 1 1    1   37    2 o   4.5204   1.2412   22.106   11.563   22.106   11.563   0.0000   0.0000   4.5204   1.2412  ?   ?       ?      ? 
1 1 1    1   37    3 o   16.192   0.6812  265.997   22.061  265.997   22.061   0.0000   0.0000   16.192   0.6812  ?   ?       ?      ? 
1 1 1    1   37    4 o   9.5575   0.7148   92.821   13.663   92.821   13.663   0.0000   0.0000   9.5575   0.7148  ?   ?       ?      ? 
1 1 1    1   37    5 o   11.437   0.6796  132.721   15.545  132.721   15.545   0.0000   0.0000   11.437   0.6796  ?   ?       ?      ? 
1 1 1    1   37    6 o   7.6550   0.8168   59.857   12.506   59.857   12.506   0.0000   0.0000   7.6550   0.8168  ?   ?       ?      ? 
1 1 1    1   37    7 o   14.578   0.6618  215.552   19.296  215.552   19.296   0.0000   0.0000   14.578   0.6618  ?   ?       ?      ? 
1 1 1    1   37    8 o   17.571   0.6587  313.202   23.148  313.202   23.148   0.0000   0.0000   17.571   0.6587  ?   ?       ?      ? 
1 1 1    1   37    9 o   7.4274   1.4441   60.726   20.679   60.726   20.679   0.0000   0.0000   7.4274   1.4441  ?   ?       ?      ? 
1 1 1    1   37   10 o   15.172   1.0471  239.113   31.773  239.113   31.773   0.0000   0.0000   15.172   1.0471  ?   ?       ?      ? 
1 1 1    1   37   11 o   6.7514   1.5575   51.298   20.602   51.298   20.602   0.0000   0.0000   6.7514   1.5575  ?   ?       ?      ? 
1 1 1    1   37   12 o   13.948   0.8743  200.203   24.389  200.203   24.389   0.0000   0.0000   13.948   0.8743  ?   ?       ?      ? 
1 1 1    1   37   13 o   20.306   0.9613  427.560   39.043  427.560   39.043   0.0000   0.0000   20.306   0.9613  ?   ?       ?      ? 
1 1 1    1   37   14 f   6.4148   1.2074   44.847   14.922   44.847   14.922   0.0000   0.0000   6.4148   1.2074  ?   ?       ?      ? 
1 1 1    1   37   15 o   12.087   0.8147  150.452   19.696  150.452   19.696   0.0000   0.0000   12.087   0.8147  ?   ?       ?      ? 
1 1 1    1   37   16 o   5.8696   1.3277   38.682   15.221   38.682   15.221   0.0000   0.0000   5.8696   1.3277  ?   ?       ?      ? 
1 1 1    1   37   17 o   17.854   0.7337  328.096   26.199  328.096   26.199   0.0000   0.0000   17.854   0.7337  ?   ?       ?      ? 
1 1 1    1   37   18 o   3.7814   1.4174   13.499   14.487   13.499   14.487   0.0000   0.0000   3.7814   1.4174  ?   ?       ?      ? 
1 1 1    1   37   19 o   8.5615   1.0271   77.856   17.587   77.856   17.587   0.0000   0.0000   8.5615   1.0271  ?   ?       ?      ? 
1 1 1    1   37   20 o   4.4594   1.4673   22.511   15.155   22.511   15.155   0.0000   0.0000   4.4594   1.4673  ?   ?       ?      ? 
1 1 1    1   37   21 o   5.6100   1.2489   35.877   13.652   35.877   13.652   0.0000   0.0000   5.6100   1.2489  ?   ?       ?      ? 
1 1 1    1   37   22 o   10.236   0.8380  110.241   17.156  110.241   17.156   0.0000   0.0000   10.236   0.8380  ?   ?       ?      ? 
1 1 1    1   37   23 o   10.285   0.8535  111.803   17.556  111.803   17.556   0.0000   0.0000   10.285   0.8535  ?   ?       ?      ? 
1 1 1    1   37   24 o   17.511   0.7165  320.191   25.092  320.191   25.092   0.0000   0.0000   17.511   0.7165  ?   ?       ?      ? 
1 1 1    1   37   25 o   6.6584   1.1995   51.144   15.386   51.144   15.386   0.0000   0.0000   6.6584   1.1995  ?   ?       ?      ? 
1 1 1    1   38    0 o   3.0755   1.1286   8.2233   9.0955   8.2233   9.0955   0.0000   0.0000   3.0755   1.1286  ?   ?       ?      ? 
1 1 1    1   38    1 o   15.744   0.6804  252.049   21.424  252.049   21.424   0.0000   0.0000   15.744   0.6804  ?   ?       ?      ? 
1 1 1    1   38    2 o   4.1492   1.2318   18.524   10.963   18.524   10.963   0.0000   0.0000   4.1492   1.2318  ?   ?       ?      ? 
1 1 1    1   38    3 o   16.133   0.6858  264.787   22.128  264.787   22.128   0.0000   0.0000   16.133   0.6858  ?   ?       ?      ? 
1 1 1    1   38    4 o   4.3285   1.2859   20.292   11.944   20.292   11.944   0.0000   0.0000   4.3285   1.2859  ?   ?       ?      ? 
1 1 1    1   38    5 o   8.9739   0.8398   82.693   15.072   82.693   15.072   0.0000   0.0000   8.9739   0.8398  ?   ?       ?      ? 
1 1 1    1   38    6 o   13.418   0.7197  183.681   19.315  183.681   19.315   0.0000   0.0000   13.418   0.7197  ?   ?       ?      ? 
1 1 1    1   38    7 o   12.393   0.7404  156.956   18.353  156.956   18.353   0.0000   0.0000   12.393   0.7404  ?   ?       ?      ? 
1 1 1    1   38    8 o   3.9322   1.3831   15.364   13.494   15.364   13.494   0.0000   0.0000   3.9322   1.3831  ?   ?       ?      ? 
1 1 1    1   38    9 o   10.428   1.3538  117.199   28.236  117.199   28.236   0.0000   0.0000   10.428   1.3538  ?   ?       ?      ? 
1 1 1    1   38   10 o   11.127   1.3754  134.176   30.608  134.176   30.608   0.0000   0.0000   11.127   1.3754  ?   ?       ?      ? 
1 1 1    1   38   11 o   13.521   0.6965  186.981   18.837  186.981   18.837   0.0000   0.0000   13.521   0.6965  ?   ?       ?      ? 
1 1 1    1   38   12 o   6.3505   1.2810   44.912   15.709   44.912   15.709   0.0000   0.0000   6.3505   1.2810  ?   ?       ?      ? 
1 1 1    1   38   13 o   5.9705   1.6736   42.502   20.789   42.502   20.789   0.0000   0.0000   5.9705   1.6736  ?   ?       ?      ? 
1 1 1    1   38   14 o   6.0804   1.2349   41.307   14.504   41.307   14.504   0.0000   0.0000   6.0804   1.2349  ?   ?       ?      ? 
1 1 1    1   38   15 o   4.6791   1.4249   25.002   14.533   25.002   14.533   0.0000   0.0000   4.6791   1.4249  ?   ?       ?      ? 
1 1 1    1   38   16 o   6.2101   1.2788   43.529   15.354   43.529   15.354   0.0000   0.0000   6.2101   1.2788  ?   ?       ?      ? 
1 1 1    1   38   17 o   10.744   0.8657  120.900   18.602  120.900   18.602   0.0000   0.0000   10.744   0.8657  ?   ?       ?      ? 
1 1 1    1   38   18 o   3.2865   1.3463   6.8636   14.107   6.8636   14.107   0.0000   0.0000   3.2865   1.3463  ?   ?       ?      ? 
1 1 1    1   38   19 o   9.2690   0.9461   91.596   17.538   91.596   17.538   0.0000   0.0000   9.2690   0.9461  ?   ?       ?      ? 
1 1 1    1   38   20 o   6.4278   1.3048   47.902   16.201   47.902   16.201   0.0000   0.0000   6.4278   1.3048  ?   ?       ?      ? 
1 1 1    1   38   21 o   6.5571   1.3402   50.580   16.982   50.580   16.982   0.0000   0.0000   6.5571   1.3402  ?   ?       ?      ? 
1 1 1    1   38   22 o   2.8575   1.2600   0.0688   14.048   0.0688   14.048   0.0000   0.0000   2.8575   1.2600  ?   ?       ?      ? 
1 1 1    1   39    0 o   6.4895   0.8414   43.510   10.920   43.510   10.920   0.0000   0.0000   6.4895   0.8414  ?   ?       ?      ? 
1 1 1    1   39    1 o   3.4847   1.1108   12.758   8.7251   12.758   8.7251   0.0000   0.0000   3.4847   1.1108  ?   ?       ?      ? 
1 1 1    1   39    2 o   7.0992   0.8676   52.203   12.319   52.203   12.319   0.0000   0.0000   7.0992   0.8676  ?   ?       ?      ? 
1 1 1    1   39    3 o   4.0407   1.2669   17.687   11.391   17.687   11.391   0.0000   0.0000   4.0407   1.2669  ?   ?       ?      ? 
1 1 1    1   39    4 o   16.671   0.6900  284.489   23.007  284.489   23.007   0.0000   0.0000   16.671   0.6900  ?   ?       ?      ? 
1 1 1    1   39    5 o   3.7694   1.3111   14.512   12.108   14.512   12.108   0.0000   0.0000   3.7694   1.3111  ?   ?       ?      ? 
1 1 1    1   39    6 o   4.1352   1.3228   18.692   12.366   18.692   12.366   0.0000   0.0000   4.1352   1.3228  ?   ?       ?      ? 
1 1 1    1   39    7 f   11.867   1.0009  148.558   23.756  148.558   23.756   0.0000   0.0000   11.867   1.0009  ?   ?       ?      ? 
1 1 1    1   39    8 o   10.006   0.8367  104.063   16.744  104.063   16.744   0.0000   0.0000   10.006   0.8367  ?   ?       ?      ? 
1 1 1    1   39    9 o   18.168   1.0857  352.295   39.452  352.295   39.452   0.0000   0.0000   18.168   1.0857  ?   ?       ?      ? 
1 1 1    1   39   10 o   15.353   1.1491  253.747   35.284  253.747   35.284   0.0000   0.0000   15.353   1.1491  ?   ?       ?      ? 
1 1 1    1   39   11 o   9.6490   1.1972  100.992   23.103  100.992   23.103   0.0000   0.0000   9.6490   1.1972  ?   ?       ?      ? 
1 1 1    1   39   12 o   11.846   1.1319  151.278   26.817  151.278   26.817   0.0000   0.0000   11.846   1.1319  ?   ?       ?      ? 
1 1 1    1   39   13 o   6.3984   1.7948   51.133   23.900   51.133   23.900   0.0000   0.0000   6.3984   1.7948  ?   ?       ?      ? 
1 1 1    1   39   14 f   4.0295   1.5400   15.980   17.299   15.980   17.299   0.0000   0.0000   4.0295   1.5400  ?   ?       ?      ? 
1 1 1    1   39   15 o   2.7295   1.2908 -15.8794   18.621 -15.8794   18.621   0.0000   0.0000   2.7295   1.2908  ?   ?       ?      ? 
1 1 1    1   39   16 o   5.5811   1.7190   39.460   21.079   39.460   21.079   0.0000   0.0000   5.5811   1.7190  ?   ?       ?      ? 
1 1 1    1   39   17 o   11.734   1.0500  149.648   24.641  149.648   24.641   0.0000   0.0000   11.734   1.0500  ?   ?       ?      ? 
1 1 1    1   39   18 o   4.6131   1.7132   25.556   21.069   25.556   21.069   0.0000   0.0000   4.6131   1.7132  ?   ?       ?      ? 
1 1 1    1   39   19 o   13.057   1.0074  186.176   26.307  186.176   26.307   0.0000   0.0000   13.057   1.0074  ?   ?       ?      ? 
1 1 1    1   40    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   40    1 o   13.232   0.9446  184.361   24.998  184.361   24.998   0.0000   0.0000   13.232   0.9446  ?   ?       ?      ? 
1 1 1    1   40    2 o   4.7165   1.1480   24.857   10.727   24.857   10.727   0.0000   0.0000   4.7165   1.1480  ?   ?       ?      ? 
1 1 1    1   40    3 o   11.040   0.7386  125.873   16.308  125.873   16.308   0.0000   0.0000   11.040   0.7386  ?   ?       ?      ? 
1 1 1    1   40    4 o   8.2953   0.8614   71.912   14.290   71.912   14.290   0.0000   0.0000   8.2953   0.8614  ?   ?       ?      ? 
1 1 1    1   40    5 o   10.546   0.7818  115.394   16.489  115.394   16.489   0.0000   0.0000   10.546   0.7818  ?   ?       ?      ? 
1 1 1    1   40    6 o   10.684   0.7810  118.515   16.688  118.515   16.688   0.0000   0.0000   10.684   0.7810  ?   ?       ?      ? 
1 1 1    1   40    7 o   17.216   0.6956  305.618   23.952  305.618   23.952   0.0000   0.0000   17.216   0.6956  ?   ?       ?      ? 
1 1 1    1   40    8 o   18.321   0.6947  346.441   25.454  346.441   25.454   0.0000   0.0000   18.321   0.6947  ?   ?       ?      ? 
1 1 1    1   40    9 o   5.5317   1.7362   38.142   21.388   38.142   21.388   0.0000   0.0000   5.5317   1.7362  ?   ?       ?      ? 
1 1 1    1   40   10 o   13.577   1.1721  202.663   31.827  202.663   31.827   0.0000   0.0000   13.577   1.1721  ?   ?       ?      ? 
1 1 1    1   40   11 o   4.5046   1.6559   23.144   19.593   23.144   19.593   0.0000   0.0000   4.5046   1.6559  ?   ?       ?      ? 
1 1 1    1   40   12 o   14.187   1.0250  217.515   29.082  217.515   29.082   0.0000   0.0000   14.187   1.0250  ?   ?       ?      ? 
1 1 1    1   40   13 o   9.0131   1.4495   94.828   26.129   94.828   26.129   0.0000   0.0000   9.0131   1.4495  ?   ?       ?      ? 
1 1 1    1   40   14 o   4.9252   1.5626   30.069   17.284   30.069   17.284   0.0000   0.0000   4.9252   1.5626  ?   ?       ?      ? 
1 1 1    1   40   15 o   9.4521   1.1708  100.313   22.133  100.313   22.133   0.0000   0.0000   9.4521   1.1708  ?   ?       ?      ? 
1 1 1    1   40   16 o   4.3411   1.6625   21.927   20.185   21.927   20.185   0.0000   0.0000   4.3411   1.6625  ?   ?       ?      ? 
1 1 1    1   41    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   41    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   41    2 o   1.8246   0.8549  -6.9683   7.8407  -6.9683   7.8407   0.0000   0.0000   1.8246   0.8549  ?   ?       ?      ? 
1 1 1    1   41    3 o   7.8727   0.8411   65.328   13.244   65.328   13.244   0.0000   0.0000   7.8727   0.8411  ?   ?       ?      ? 
1 1 1    1   41    4 o   3.2100   1.2257   9.2733   10.952   9.2733   10.952   0.0000   0.0000   3.2100   1.2257  ?   ?       ?      ? 
1 1 1    1   41    5 o   2.7378   1.1621   2.4171   11.071   2.4171   11.071   0.0000   0.0000   2.7378   1.1621  ?   ?       ?      ? 
1 1 1    1   41    6 o   8.3861   0.8852   74.686   14.847   74.686   14.847   0.0000   0.0000   8.3861   0.8852  ?   ?       ?      ? 
1 1 1    1   41    7 o   7.0153   0.9934   53.148   13.939   53.148   13.939   0.0000   0.0000   7.0153   0.9934  ?   ?       ?      ? 
1 1 1    1   41    8 o   12.195   0.7618  155.947   18.579  155.947   18.579   0.0000   0.0000   12.195   0.7618  ?   ?       ?      ? 
1 1 1    1   41    9 o   15.573   1.1104  268.581   34.586  268.581   34.586   0.0000   0.0000   15.573   1.1104  ?   ?       ?      ? 
1 1 1    1   41   10 o   9.9237   1.3163  113.854   26.126  113.854   26.126   0.0000   0.0000   9.9237   1.3163  ?   ?       ?      ? 
1 1 1    1   41   11 o   8.7189   1.2913   87.662   22.518   87.662   22.518   0.0000   0.0000   8.7189   1.2913  ?   ?       ?      ? 
1 1 1    1   42    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   42    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    2 o   26.803   0.7068  722.072   37.768  727.350   53.395  716.787   53.430   26.902   0.9955   26.704   1.0036 -0.000000 0.000000 
1 1 1    2    0    3 o   3.5898   0.8163   16.456   5.2533   13.761   7.4202   19.164   7.4384   3.1716   1.2297   4.0080   1.0738 -0.000000 0.000000 
1 1 1    2    0    4 o  107.213   1.7340 11598.82  371.375 11535.33  525.182 11662.32  525.225  106.916   2.4590  107.509   2.4456 -0.000000 0.000000 
1 1 1    2    0    5 o   30.127   0.7321  911.805   43.993  917.151   62.220  906.460   62.211   30.216   1.0323   30.038   1.0384 -0.000000 0.000000 
1 1 1    2    0    6 o   14.963   0.6299  227.156   18.581  255.368   26.339  199.210   26.215   15.911   0.8329   14.015   0.9451 -0.000000 0.000000 
1 1 1    2    0    7 o   31.314   0.7379  984.589   46.094  973.926   65.338  995.153   65.035   31.144   1.0517   31.485   1.0353 -0.000000 0.000000 
1 1 1    2    0    8 o   15.873   0.6360  255.903   19.826  298.574   28.171  214.021   27.909   17.217   0.8224   14.529   0.9704 -0.000000 0.000000 
1 1 1    2    0    9 o   26.121   0.6910  685.727   35.966  711.171   50.917  660.389   50.811   26.609   0.9596   25.633   0.9945 -0.000000 0.000000 
1 1 1    2    0   10 o   27.623   0.7031  766.797   38.710  739.805   54.761  793.757   54.729   27.133   1.0123   28.114   0.9760 -0.000000 0.000000 
1 1 1    2    0   11 o   39.316   0.8176  1551.97   64.159  1528.85   90.846  1574.97   90.623   39.022   1.1664   39.610   1.1461 -0.000000 0.000000 
1 1 1    2    0   12 o   39.588   0.8216  1575.28   64.877  1512.61   91.962  1637.37   91.539   38.797   1.1877   40.378   1.1355 -0.000000 0.000000 
1 1 1    2    0   13 o   11.353   0.6590  131.634   14.729  134.435   21.016  128.930   20.648   11.474   0.9299   11.231   0.9341 -0.000000 0.000000 
1 1 1    2    0   14 o   25.152   0.6868  637.127   34.399  613.317   49.012  660.241   48.291   24.682   0.9966   25.621   0.9453 -0.000000 0.000000 
1 1 1    2    0   15 o   14.833   0.9293  222.925   27.320  222.925   27.320   0.0000   0.0000   14.833   0.9293   14.833   0.9293 -0.000000 0.000000 
1 1 1    2    0   16 o   7.2906   0.7859   55.033   11.123   55.033   11.123   0.0000   0.0000   7.2906   0.7859   7.2906   0.7859 -0.000000 0.000000 
1 1 1    2    0   17 o   33.543   0.7496  1127.59   50.233  1127.59   50.233   0.0000   0.0000   33.543   0.7496   33.543   0.7496 -0.000000 0.000000 
1 1 1    2    0   18 o   18.080   0.6504  328.269   23.449  328.269   23.449   0.0000   0.0000   18.080   0.6504   18.080   0.6504 -0.000000 0.000000 
1 1 1    2    0   19 f   12.410   0.6729  155.424   16.589  155.424   16.589   0.0000   0.0000   12.410   0.6729   12.410   0.6729 -0.000000 0.000000 
1 1 1    2    0   20 o   23.413   0.9868  551.499   46.022  551.499   46.022   0.0000   0.0000   23.413   0.9868   23.413   0.9868 -0.000000 0.000000 
1 1 1    2    0   21 o   7.8215   1.3322   66.318   19.025   66.318   19.025   0.0000   0.0000   7.8215   1.3322   7.8215   1.3322 -0.000000 0.000000 
1 1 1    2    0   22 o   80.353   1.9015  6483.77  305.200  6483.77  305.200   0.0000   0.0000   80.353   1.9015   80.353   1.9015 -0.000000 0.000000 
1 1 1    2    0   23 o   45.464   1.2389  2074.12  112.459  2074.12  112.459   0.0000   0.0000   45.464   1.2389   45.464   1.2389 -0.000000 0.000000 
1 1 1    2    0   24 o   7.6999   1.4203   65.080   19.680   65.080   19.680   0.0000   0.0000   7.6999   1.4203   7.6999   1.4203 -0.000000 0.000000 
1 1 1    2    0   25 o   41.444   1.1883  1724.07   98.315  1724.07   98.315   0.0000   0.0000   41.444   1.1883   41.444   1.1883 -0.000000 0.000000 
1 1 1    2    0   26 o   11.837   0.8337  142.290   19.513  142.290   19.513   0.0000   0.0000   11.837   0.8337   11.837   0.8337 -0.000000 0.000000 
1 1 1    2    0   27 o   26.536   0.7401  706.283   39.209  706.283   39.209   0.0000   0.0000   26.536   0.7401   26.536   0.7401 -0.000000 0.000000 
1 1 1    2    0   28 o   11.123   0.9325  126.444   20.409  126.444   20.409   0.0000   0.0000   11.123   0.9325   11.123   0.9325 -0.000000 0.000000 
1 1 1    2    0   29 o   2.0787   1.3804  -4.3108   15.266  -4.3108   15.266   0.0000   0.0000   2.0787   1.3804   2.0787   1.3804 -0.000000 0.000000 
1 1 1    2    0   30 o   3.3841   1.7972   16.589   16.404   16.589   16.404   0.0000   0.0000   3.3841   1.7972   3.3841   1.7972 -0.000000 0.000000 
1 1 1    2    0   31 o   3.9193   1.8271   22.613   15.940   22.613   15.940   0.0000   0.0000   3.9193   1.8271   3.9193   1.8271 -0.000000 0.000000 
1 1 1    2    0   32 o   2.3834   1.5128   1.8734   15.670   1.8734   15.670   0.0000   0.0000   2.3834   1.5128   2.3834   1.5128 -0.000000 0.000000 
1 1 1    2    0   33 o   20.154   0.7357  408.524   29.562  408.524   29.562   0.0000   0.0000   20.154   0.7357   20.154   0.7357 -0.000000 0.000000 
1 1 1    2    0   34 o   11.732   0.8837  140.331   20.464  140.331   20.464   0.0000   0.0000   11.732   0.8837   11.732   0.8837 -0.000000 0.000000 
1 1 1    2    0   35 o   17.048   0.7589  293.063   25.760  293.063   25.760   0.0000   0.0000   17.048   0.7589   17.048   0.7589 -0.000000 0.000000 
1 1 1    2    0   36 o   27.934   0.7465  783.713   41.638  783.713   41.638   0.0000   0.0000   27.934   0.7465   27.934   0.7465 -0.000000 0.000000 
1 1 1    2    0   37 o   18.647   0.7468  350.345   27.748  350.345   27.748   0.0000   0.0000   18.647   0.7468   18.647   0.7468 -0.000000 0.000000 
1 1 1    2    0   38 o   19.264   1.0316  376.411   39.488  376.411   39.488   0.0000   0.0000   19.264   1.0316   19.264   1.0316 -0.000000 0.000000 
1 1 1    2    0   39 o   3.3752   1.9698   14.135   22.084   14.135   22.084   0.0000   0.0000   3.3752   1.9698   3.3752   1.9698 -0.000000 0.000000 
1 1 1    2    0   40 o   18.915   0.7562  360.692   28.504  360.692   28.504   0.0000   0.0000   18.915   0.7562   18.915   0.7562 -0.000000 0.000000 
1 1 1    2    0   41 o   21.415   1.1049  465.933   47.037  465.933   47.037   0.0000   0.0000   21.415   1.1049   21.415   1.1049 -0.000000 0.000000 
1 1 1    2    0   42 o   5.8666   2.2840   48.341   25.555   48.341   25.555   0.0000   0.0000   5.8666   2.2840   5.8666   2.2840 -0.000000 0.000000 
1 1 1    2    0   43 f   11.542   1.3284  140.242   29.610  140.242   29.610   0.0000   0.0000   11.542   1.3284   11.542   1.3284 -0.000000 0.000000 
1 1 1    2    0   44 o   15.871   1.1304  258.682   35.465  258.682   35.465   0.0000   0.0000   15.871   1.1304   15.871   1.1304 -0.000000 0.000000 
1 1 1    2    0   45 o   2.4588   1.6454  -6.9029   22.425  -6.9029   22.425   0.0000   0.0000   2.4588   1.6454   2.4588   1.6454 -0.000000 0.000000 
1 1 1    2    0   46 o   6.1538   1.6893   46.552   17.978   46.552   17.978   0.0000   0.0000   6.1538   1.6893   6.1538   1.6893 -0.000000 0.000000 
1 1 1    2    0   47 o   6.3747   1.6681   49.452   18.376   49.452   18.376   0.0000   0.0000   6.3747   1.6681   6.3747   1.6681 -0.000000 0.000000 
1 1 1    2    0   48 o   4.8757   1.8413   33.417   16.824   33.417   16.824   0.0000   0.0000   4.8757   1.8413   4.8757   1.8413 -0.000000 0.000000 
1 1 1    2    0   49 o   12.834   0.8696  169.665   22.086  169.665   22.086   0.0000   0.0000   12.834   0.8696   12.834   0.8696 -0.000000 0.000000 
1 1 1    2    0   50 o   2.9638   1.7041   12.822   16.152   12.822   16.152   0.0000   0.0000   2.9638   1.7041   2.9638   1.7041 -0.000000 0.000000 
1 1 1    2    0   51 o   2.5342   1.5549   6.9259   15.174   6.9259   15.174   0.0000   0.0000   2.5342   1.5549   2.5342   1.5549 -0.000000 0.000000 
1 1 1    2    0   52 o   2.8534   1.6674   11.990   15.856   11.990   15.856   0.0000   0.0000   2.8534   1.6674   2.8534   1.6674 -0.000000 0.000000 
1 1 1    2    0   53 o   2.8799   1.6740   12.837   15.851   12.837   15.851   0.0000   0.0000   2.8799   1.6740   2.8799   1.6740 -0.000000 0.000000 
1 1 1    2    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    1 o   64.278   1.1306  4151.28  145.310  4029.34  205.094  4274.19  205.906   63.326   1.6193   65.230   1.5783 -1.903358 2.261274 
1 1 1    2    1    2 o   51.641   0.6858  2671.83   70.826  2686.98  100.136  2656.66  100.190   51.788   0.9668   51.494   0.9728 0.2936096 1.371516 
1 1 1    2    1    3 o   42.922   0.6124  1845.80   52.564  1820.52   74.370  1871.02   74.304   42.628   0.8723   43.217   0.8597 -0.5883484 1.224732 
1 1 1    2    1    4 o   46.187   0.6380  2137.48   58.935  2140.00   83.292  2134.94   83.402   46.214   0.9011   46.159   0.9034 0.5490112E-01 1.276019 
1 1 1    2    1    5 o   41.503   0.5983  1725.12   49.647  1685.10   70.248  1765.05   70.175   41.021   0.8563   41.984   0.8357 -0.9632111 1.196503 
1 1 1    2    1    6 o   52.360   0.6876  2745.49   72.005  2725.03  101.872  2765.91  101.789   52.164   0.9765   52.555   0.9684 -0.3904114 1.375237 
1 1 1    2    1    7 o   24.317   0.4760  592.003   23.131  618.424   32.685  565.495   32.739   24.862   0.6573   23.773   0.6886 1.088303 0.9519597 
1 1 1    2    1    8 o   58.957   0.7439  3480.72   87.700  3403.48  123.924  3558.22  124.130   58.301   1.0628   59.614   1.0411 -1.312199 1.487765 
1 1 1    2    1    9 o   24.420   0.4768  597.268   23.254  633.538   32.855  560.863   32.916   25.164   0.6528   23.676   0.6951 1.488064 0.9536346 
1 1 1    2    1   10 o   70.285   0.8487  4950.53  119.290  4851.32  168.675  5049.81  168.728   69.579   1.2121   70.991   1.1884 -1.412056 1.697493 
1 1 1    2    1   11 o   16.116   0.4437  260.003   14.296  250.451   20.196  269.594   20.239   15.819   0.6384   16.413   0.6165 -0.5938854 0.8874887 
1 1 1    2    1   12 o   28.058   0.4965  788.418   27.863  783.455   39.440  793.363   39.369   27.969   0.7051   28.146   0.6994 -0.1766453 0.9930953 
1 1 1    2    1   13 o   34.324   0.5386  1180.74   36.968  1165.28   52.327  1196.15   52.233   34.099   0.7673   34.549   0.7559 -0.4497452 1.077111 
1 1 1    2    1   14 o   30.069   0.6214  899.177   35.303  884.047   43.157  929.780   61.377   29.703   0.7265   30.434   1.0084 -0.7305813 1.242802 
1 1 1    2    1   15 o   28.809   0.5971  846.915   29.295  861.014   33.705  803.373   59.232   29.327   0.5747   28.292   1.0468 1.035044 1.194171 
1 1 1    2    1   16 o   7.6144   0.6289   55.341   9.0792   50.022   10.979   66.848   16.148   7.0657   0.7769   8.1630   0.9891 -1.097341 1.257729 
1 1 1    2    1   17 o   36.541   0.5526  1337.24   40.379  1353.75   57.088  1320.70   57.121   36.767   0.7764   36.315   0.7865 0.4521751 1.105108 
1 1 1    2    1   18 o   69.635   0.8388  4861.78  116.819  4900.42  165.163  4823.09  165.251   69.913   1.1812   69.357   1.1913 0.5552979 1.677640 
1 1 1    2    1   19 o   58.009   0.7327  3371.65   84.981  3283.21  120.118  3460.28  120.245   57.246   1.0491   58.772   1.0230 -1.526150 1.465315 
1 1 1    2    1   20 o   37.606   0.8060  1416.98   60.619  1420.09   85.618  1413.85   85.838   37.648   1.1371   37.565   1.1425 0.8308411E-01 1.611935 
1 1 1    2    1   21 o  101.515   1.6455 10387.78  334.069 10253.25  472.401 10522.35  472.488  100.853   2.3420  102.178   2.3121 -1.325272 3.291030 
1 1 1    2    1   22 f   9.9427   0.8040   99.106   15.975   95.242   22.688  102.906   22.496   9.7499   1.1635   10.135   1.1098 -0.3855629 1.607906 
1 1 1    2    1   23 o   25.695   0.6839  661.306   35.139  649.679   49.751  672.881   49.638   25.469   0.9767   25.920   0.9575 -0.4515877 1.367761 
1 1 1    2    1   24 o   19.730   0.6636  389.932   26.182  382.804   37.056  397.037   36.997   19.550   0.9477   19.911   0.9291 -0.3607426 1.327159 
1 1 1    2    1   25 o   46.787   0.8970  2195.61   83.936  2205.31  118.689  2185.91  118.718   46.891   1.2656   46.684   1.2715 0.2073975 1.794005 
1 1 1    2    1   26 o   39.854   0.5881  1591.02   46.860  1538.97   66.181  1643.35   66.360   39.199   0.8442   40.509   0.8191 -1.309284 1.176219 
1 1 1    2    1   27 f   39.747   0.5897  1583.07   46.833  1674.40   66.503  1493.22   65.963   40.886   0.8133   38.608   0.8543 2.278519 1.179490 
1 1 1    2    1   28 o   23.520   0.5203  554.093   24.464  574.826   34.660  533.510   34.534   23.959   0.7233   23.081   0.7481 0.8781834 1.040621 
1 1 1    2    1   29 o   17.825   0.5299  318.358   18.890  321.022   26.975  315.796   26.461   17.898   0.7536   17.752   0.7453 0.1458549 1.059869 
1 1 1    2    1   30 o   38.669   0.5830  1499.67   45.088  1515.05   63.794  1484.33   63.735   38.868   0.8207   38.471   0.8284 0.3971024 1.166040 
1 1 1    2    1   31 o   24.045   0.5157  579.830   24.798  588.254   34.963  571.302   35.178   24.221   0.7217   23.868   0.7369 0.3529396 1.031492 
1 1 1    2    1   32 o   35.429   0.5647  1260.71   39.977  1322.48   56.599  1199.22   56.473   36.299   0.7796   34.559   0.8170 1.739281 1.129331 
1 1 1    2    1   33 o   17.688   0.5259  314.558   18.573  296.383   26.460  332.211   26.077   17.182   0.7700   18.195   0.7166 -1.013731 1.051860 
1 1 1    2    1   34 o   9.2616   0.7080   86.406   13.112   84.434   18.558   88.372   18.527   9.1552   1.0135   9.3679   0.9889 -0.2127380 1.416008 
1 1 1    2    1   35 o   6.0257   0.9661   37.985   11.811   25.256   16.715   50.678   16.692   4.9739   1.5306   7.0775   1.1792 -2.103647 1.932183 
1 1 1    2    1   36 o   11.589   0.6214  135.363   14.363  147.252   20.358  123.579   20.267   12.100   0.8412   11.079   0.9147 1.020997 1.242707 
1 1 1    2    1   37 o   19.507   0.5233  383.995   20.320  425.003   28.645  342.460   28.829   20.565   0.6965   18.449   0.7813 2.116415 1.046673 
1 1 1    2    1   38 o   6.7057   0.9342   47.173   12.221   60.612   17.447   34.227   17.125   7.7321   1.1282   5.6793   1.4893 2.052759 1.868397 
1 1 1    2    1   39 o   13.547   0.5863  185.027   15.875  177.614   22.448  192.445   22.453   13.274   0.8456   13.821   0.8123 -0.5473566 1.172520 
1 1 1    2    1   40 o   28.478   0.6724  823.648   35.623  808.951   62.948  830.573   43.207   28.233   1.1148   28.723   0.7521 -0.4895420 1.344792 
1 1 1    2    1   41 o   11.592   0.9667  138.192   22.265  156.374   31.556  120.167   31.420   12.372   1.2753   10.812   1.4531 1.560523 1.933327 
1 1 1    2    1   42 o   13.676   0.8890  191.599   24.297  200.492   34.373  182.718   34.349   14.001   1.2275   13.351   1.2863 0.6495905 1.778052 
1 1 1    2    1   43 o   8.2746   1.6662   73.873   26.620   73.873   26.620   0.0000   0.0000   8.2746   1.6662  ?   ?       ?      ? 
1 1 1    2    1   44 o   31.144   0.7750  992.561   48.230  943.881   68.163  1041.37   68.253   30.362   1.1225   31.927   1.0689 -1.564167 1.550020 
1 1 1    2    1   45 o   4.1809   1.2171   7.7802   16.503   3.0296   23.405   12.477   23.273   3.9692   1.6874   4.3927   1.7545 -0.4234266 2.434271 
1 1 1    2    1   46 o   12.044   0.6526  148.819   15.631  167.254   22.165  130.583   22.045   12.804   0.8655   11.283   0.9769 1.520913 1.305171 
1 1 1    2    1   47 o   13.117   0.6178  176.284   16.194  185.176   22.990  167.527   22.815   13.452   0.8545   12.782   0.8925 0.6702976 1.235622 
1 1 1    2    1   48 o   5.0670   1.0890   28.363   12.119   32.715   16.959   23.821   17.325   5.4092   1.5099   4.7248   1.5695 0.6843662 2.177914 
1 1 1    2    1   49 o   4.2114   1.0391   17.154   11.377   7.1035   16.354   26.580   15.838   3.5461   1.4508   4.8767   1.4880 -1.330631 2.078189 
1 1 1    2    1   50 o   8.7655   0.7650   82.528   13.232   68.155   18.745   96.803   18.681   7.9474   1.1793   9.5835   0.9746 -1.636080 1.529938 
1 1 1    2    1   51 o   7.4241   0.8738   62.379   12.259   44.386   17.371   80.231   17.303   6.1640   1.4358   8.6842   0.9962 -2.520131 1.747555 
1 1 1    2    1   52 o   9.9865   0.6835  107.005   13.597   95.799   19.056  118.626   19.407   9.4216   1.0113   10.551   0.9196 -1.129789 1.366916 
1 1 1    2    1   53 o   8.9732   0.7413   88.938   13.209   99.840   18.664   77.997   18.698   9.5826   0.9739   8.3639   1.1178 1.218708 1.482505 
1 1 1    2    2    0 o   50.765   0.9387  2583.36   95.250  2466.95  132.468  2707.98  137.058   49.582   1.3359   51.949   1.3191 -2.367901 1.877409 
1 1 1    2    2    1 o   22.044   0.6543  486.769   28.832  486.646   40.135  486.899   41.445   22.041   0.9105   22.046   0.9400 -0.4501343E-02 1.308610 
1 1 1    2    2    2 o   24.520   0.4834  602.019   23.697  618.477   33.500  585.534   33.527   24.856   0.6739   24.184   0.6932 0.6717949 0.9667419 
1 1 1    2    2    3 o   26.596   0.4945  708.268   26.303  695.564   37.156  721.028   37.239   26.357   0.7049   26.836   0.6938 -0.4786301 0.9890628 
1 1 1    2    2    4 o   20.492   0.4604  420.328   18.868  415.335   26.680  425.323   26.686   20.370   0.6549   20.614   0.6473 -0.2437077 0.9207782 
1 1 1    2    2    5 o   25.070   0.4831  629.217   24.212  609.097   34.253  649.310   34.230   24.669   0.6942   25.471   0.6719 -0.8020153 0.9661518 
1 1 1    2    2    6 o   10.160   0.4297  103.302   8.7269  107.384   12.381   99.271   12.303   10.360   0.5975   9.9609   0.6176 0.3992424 0.8593126 
1 1 1    2    2    7 o   41.334   0.5942  1710.58   49.087  1633.25   69.321  1788.35   69.518   40.396   0.8580   42.272   0.8223 -1.876060 1.188417 
1 1 1    2    2    8 o  139.218   1.5487 19489.88  431.211 19621.22  609.646 19358.38  610.002  139.691   2.1821  138.746   2.1983 0.9444580 3.097433 
1 1 1    2    2    9 o   71.029   0.8558  5054.40  121.563  5095.36  171.809  5013.33  172.023   71.318   1.2045   70.740   1.2159 0.5776367 1.711512 
1 1 1    2    2   10 o  110.182   1.2480 12197.74  274.982 12375.54  388.868 12019.91  388.898  110.989   1.7518  109.375   1.7778 1.613853 2.495911 
1 1 1    2    2   11 o   48.825   0.6543  2389.32   63.857  2479.38   90.333  2299.38   90.281   49.747   0.9079   47.904   0.9423 1.843246 1.308547 
1 1 1    2    2   12 f   27.726   0.4957  770.160   27.472  799.263   38.876  741.133   38.825   28.250   0.6881   27.202   0.7136 1.048246 0.9913309 
1 1 1    2    2   13 o   36.281   0.5531  1319.61   40.115  1363.62   56.798  1275.81   56.664   36.886   0.7699   35.676   0.7942 1.209900 1.106100 
1 1 1    2    2   14 o   35.486   0.6427  1278.22   39.001  1292.65   44.897  1233.84   78.733   35.927   0.6248   35.044   1.1233 0.8830910 1.285406 
1 1 1    2    2   15 o   17.784   0.5336  320.464   16.164  323.819   18.569  309.969   32.842   17.987   0.5162   17.580   0.9341 0.4067249 1.067213 
1 1 1    2    2   16 o   18.920   0.5832  368.790   20.319  386.173   24.690  332.310   35.768   19.639   0.6286   18.201   0.9826 1.437479 1.166438 
1 1 1    2    2   17 o   42.204   0.5972  1784.70   50.376  1709.08   71.159  1860.68   71.325   41.306   0.8614   43.102   0.8274 -1.795830 1.194381 
1 1 1    2    2   18 o   25.868   0.4852  670.210   25.076  703.571   35.419  636.681   35.508   26.514   0.6679   25.221   0.7039 1.292995 0.9703854 
1 1 1    2    2   19 o   60.579   0.9260  3666.12  105.699  3722.50  183.976  3638.34  129.140   60.897   1.5106   60.261   1.0715 0.6357002 1.851993 
1 1 1    2    2   20 o   80.295   1.1577  6458.78  175.170  6514.31  304.314  6431.27  214.219   80.500   1.8901   80.090   1.3374 0.4101639 2.315430 
1 1 1    2    2   21 o   21.132   0.6858  447.237   28.981  453.924   40.935  440.516   41.036   21.291   0.9613   20.974   0.9783 0.3172970 1.371544 
1 1 1    2    2   22 o   52.494   0.9694  2764.68  101.704  2827.97  142.327  2698.65  145.385   53.111   1.3399   51.876   1.4013 1.234718 1.938781 
1 1 1    2    2   23 o   33.446   1.0558  1120.74   70.624  1120.74   70.624   0.0000   0.0000   33.446   1.0558  ?   ?       ?      ? 
1 1 1    2    2   24 o   33.470   0.7546  1122.17   50.490  1169.91   72.002  1075.98   70.819   34.171   1.0536   32.769   1.0806 1.402103 1.509190 
1 1 1    2    2   25 o   50.177   0.8143  2526.52   77.156  2531.54   94.698  2516.60  133.073   50.272   0.9419   50.082   1.3286 0.1904373 1.628553 
1 1 1    2    2   26 o   32.672   0.5410  1069.36   35.313  1006.22   49.780  1133.32   50.102   31.700   0.7852   33.645   0.7446 -1.944969 1.082089 
1 1 1    2    2   27 o   54.456   0.7063  2973.40   76.890  3074.55  108.874  2872.74  108.606   55.382   0.9829   53.529   1.0145 1.852638 1.412543 
1 1 1    2    2   28 o   32.065   0.5428  1029.81   34.812  1030.32   49.214  1029.29   49.251   32.073   0.7672   32.057   0.7682 0.1603317E-01 1.085691 
1 1 1    2    2   29 o   48.025   0.6541  2314.27   62.813  2258.37   88.868  2370.07   88.795   47.443   0.9366   48.606   0.9134 -1.163071 1.308237 
1 1 1    2    2   30 o   26.273   0.5221  692.027   27.422  720.785   38.885  663.578   38.676   26.817   0.7250   25.729   0.7516 1.088375 1.044297 
1 1 1    2    2   31 o   22.507   0.5133  508.152   23.098  523.903   32.632  492.338   32.698   22.858   0.7138   22.157   0.7379 0.7013340 1.026630 
1 1 1    2    2   32 o   19.143   0.5196  368.188   19.845  338.392   28.029  398.138   28.101   18.362   0.7632   19.923   0.7053 -1.560387 1.039173 
1 1 1    2    2   33 o   10.916   0.6355  120.059   13.823  107.733   19.497  132.515   19.600   10.349   0.9420   11.484   0.8534 -1.134799 1.271074 
1 1 1    2    2   34 o   4.3025   1.0342   15.677   11.248   5.5900   15.615   26.558   16.218   3.5338   1.4280   5.0713   1.4964 -1.537475 2.068386 
1 1 1    2    2   35 o   30.129   0.5373  912.376   32.368  885.997   45.775  938.756   45.776   29.692   0.7708   30.567   0.7488 -0.8755417 1.074636 
1 1 1    2    2   36 o   17.308   0.5248  300.930   18.165  301.678   25.794  300.193   25.586   17.329   0.7443   17.287   0.7401 0.4224205E-01 1.049576 
1 1 1    2    2   37 o   27.074   0.5284  737.344   28.604  756.300   40.383  718.258   40.521   27.426   0.7362   26.723   0.7582 0.7030716 1.056813 
1 1 1    2    2   38 o   20.585   0.5213  427.040   21.380  382.513   30.107  472.334   30.366   19.495   0.7722   21.675   0.7005 -2.180660 1.042559 
1 1 1    2    2   39 o   17.220   0.5409  298.658   18.605  318.015   26.413  279.596   26.210   17.777   0.7429   16.663   0.7865 1.114639 1.081855 
1 1 1    2    2   40 o   24.437   0.6421  589.799   29.443  641.456   52.447  566.025   35.579   25.163   1.0421   23.711   0.7503 1.452011 1.284106 
1 1 1    2    2   41 o   12.900   0.8916  170.194   22.961  175.895   31.884  164.052   33.093   13.135   1.2137   12.666   1.3064 0.4691505 1.783212 
1 1 1    2    2   42 o   22.889   0.7780  533.995   35.567  500.974   50.242  567.166   50.356   22.167   1.1333   23.612   1.0663 -1.444967 1.556084 
1 1 1    2    2   43 o   4.5340   1.2587   10.306   17.387  -3.3144   23.723   26.115   25.558   3.7795   1.6527   5.2886   1.8989 -1.509084 2.517377 
1 1 1    2    2   44 o   13.123   0.8605  178.570   22.275  145.519   31.509  211.592   31.495   11.864   1.3279   14.382   1.0949 -2.517580 1.721089 
1 1 1    2    2   45 o   21.464   0.6471  467.638   26.462  462.529   32.716  477.303   45.001   21.358   0.7659   21.570   1.0431 -0.2119980 1.294117 
1 1 1    2    2   46 o   4.1148   1.0201   10.523   12.175   30.652   17.402  -8.7782   17.041   5.3009   1.5460   2.9287   1.3314 2.372135 2.040300 
1 1 1    2    2   47 o   5.2818   1.0286   29.511   12.502   48.968   17.756   10.382   17.606   6.6922   1.3727   3.8713   1.5324 2.820866 2.057286 
1 1 1    2    2   48 o   5.6839   1.0292   36.071   12.362   51.365   17.527   20.933   17.438   6.8495   1.3274   4.5184   1.5733 2.331032 2.058428 
1 1 1    2    2   49 o   5.3712   1.0103   31.993   11.881   16.038   16.579   48.838   17.035   4.1081   1.5209   6.6342   1.3302 -2.526073 2.020548 
1 1 1    2    2   50 o   5.8527   1.0344   39.762   12.092   42.651   17.170   36.918   17.033   6.0789   1.4353   5.6265   1.4901 0.4523826 2.068886 
1 1 1    2    2   51 o   6.7016   0.9404   50.970   12.348   43.914   17.471   58.012   17.453   6.1187   1.4499   7.2844   1.1980 -1.165670 1.880786 
1 1 1    2    2   52 o   6.7540   0.9481   53.238   12.352   58.131   17.529   48.413   17.407   7.1126   1.2793   6.3955   1.3997 0.7171288 1.896294 
1 1 1    2    2   53 o   4.2537   1.0527   21.326   11.142   17.245   15.552   25.629   15.971   3.9454   1.4706   4.5620   1.5066 -0.6165910 2.105323 
1 1 1    2    3    0 o   36.129   0.6494  1304.65   44.685  1319.08   76.009  1297.03   55.239   36.270   1.0478   35.988   0.7675 0.2816315 1.298834 
1 1 1    2    3    1 o   25.551   0.4796  653.635   24.506  645.402   34.690  661.835   34.622   25.390   0.6832   25.712   0.6733 -0.3216286 0.9591711 
1 1 1    2    3    2 o   50.619   0.6754  2568.12   68.372  2593.73   96.764  2542.59   96.621   50.872   0.9511   50.367   0.9592 0.5049400 1.350742 
1 1 1    2    3    3 o   17.957   0.4489  322.766   16.119  316.130   22.770  329.431   22.821   17.772   0.6406   18.143   0.6289 -0.3703308 0.8977304 
1 1 1    2    3    4 o   24.382   0.4810  595.570   23.415  637.125   33.170  554.295   33.058   25.231   0.6573   23.533   0.7024 1.698507 0.9619615 
1 1 1    2    3    5 o   46.578   0.6384  2172.09   59.471  2154.22   84.083  2189.99   84.128   46.386   0.9063   46.770   0.8994 -0.3839493 1.276854 
1 1 1    2    3    6 o   20.150   0.4564  406.240   18.391  405.681   25.990  406.801   26.029   20.136   0.6454   20.164   0.6454 -0.2776146E-01 0.9127139 
1 1 1    2    3    7 o   59.319   0.7483  3523.32   88.782  3514.89  125.482  3531.78  125.631   59.248   1.0590   59.390   1.0577 -0.1422310 1.496682 
1 1 1    2    3    8 o   54.324   0.7030  2954.60   76.376  2923.97  107.873  2985.40  108.152   54.042   0.9981   54.607   0.9903 -0.5652466 1.405972 
1 1 1    2    3    9 o   45.375   0.6251  2061.39   56.707  1988.74   80.065  2134.51   80.328   44.572   0.8982   46.178   0.8698 -1.606129 1.250274 
1 1 1    2    3   10 o   69.097   0.8383  4786.37  115.843  4715.42  163.771  4857.41  163.882   68.583   1.1940   69.610   1.1771 -1.027359 1.676667 
1 1 1    2    3   11 o   60.446   0.7575  3664.78   91.570  3654.68  129.552  3674.86  129.448   60.362   1.0731   60.529   1.0693 -0.1670341 1.514925 
1 1 1    2    3   12 o   3.4954   0.6967   12.374   5.2401   8.1051   7.3472   16.794   7.4757   2.9789   1.0221   4.0118   0.9469 -1.032937 1.393356 
1 1 1    2    3   13 o   48.930   0.7659  2424.65   64.287  2443.69   74.056  2366.43  129.504   49.380   0.7499   48.479   1.3357 0.9008636 1.531762 
1 1 1    2    3   14 o   66.296   0.9492  4452.43  108.193  4481.12  124.733  4365.25  217.421   66.839   0.9331   65.754   1.6533 1.084969 1.898436 
1 1 1    2    3   15 f   42.842   0.7237  1886.35   52.683  1928.27   60.652  1757.53  106.328   43.877   0.6912   41.808   1.2716 2.068077 1.447302 
1 1 1    2    3   16 o   36.280   0.6425  1320.27   40.049  1321.08   46.078  1317.76   80.987   36.325   0.6342   36.234   1.1176 0.9091949E-01 1.284982 
1 1 1    2    3   17 o   40.388   0.7044  1613.55   53.690  1572.59   65.426  1698.02   93.951   39.627   0.8255   41.149   1.1416 -1.522507 1.408794 
1 1 1    2    3   18 o   24.678   0.4795  609.817   23.648  637.461   33.437  582.150   33.451   25.238   0.6624   24.117   0.6935 1.120676 0.9590317 
1 1 1    2    3   19 o   73.588   1.0672  5393.22  148.408  5562.90  257.781  5309.10  181.506   74.404   1.7323   72.772   1.2471 1.632339 2.134492 
1 1 1    2    3   20 o   26.789   0.5958  699.115   30.216  777.494   53.152  661.690   36.729   27.865   0.9537   25.714   0.7142 2.151297 1.191504 
1 1 1    2    3   21 o   41.376   0.8469  1715.57   70.086  1719.98   98.992  1711.14   99.241   41.430   1.1947   41.323   1.2008 0.1071053 1.693872 
1 1 1    2    3   22 o   30.100   0.7360  911.784   44.095  985.196   61.257  832.836   63.525   31.366   0.9765   28.834   1.1016 2.532618 1.472073 
1 1 1    2    3   23 o   43.850   0.8669  1927.93   75.995  1935.77  106.104  1919.67  108.897   43.943   1.2073   43.757   1.2443 0.1864586 1.733770 
1 1 1    2    3   24 o   55.783   1.0024  3122.52  111.838  3132.70  158.285  3112.38  158.040   55.874   1.4165   55.692   1.4189 0.1818199 2.004878 
1 1 1    2    3   25 o   6.5356   0.9561   45.933   12.013   54.162   15.569   33.829   18.883   7.3513   1.0589   5.7198   1.5921 1.631516 1.912119 
1 1 1    2    3   26 o   25.773   0.6161  658.392   30.204  643.338   37.139  687.798   51.908   25.349   0.7326   26.198   0.9907 -0.8484402 1.232129 
1 1 1    2    3   27 o   27.228   0.5203  742.188   28.327  760.054   40.384  724.885   39.744   27.550   0.7329   26.905   0.7386 0.6452274 1.040521 
1 1 1    2    3   28 o   22.234   0.5188  495.205   23.044  527.766   32.814  463.524   32.368   22.957   0.7147   21.512   0.7523 1.444181 1.037672 
1 1 1    2    3   29 o   16.752   0.5398  281.597   18.057  298.510   25.467  264.500   25.606   17.259   0.7378   16.244   0.7882 1.015348 1.079600 
1 1 1    2    3   30 o   26.446   0.5201  701.542   27.485  737.649   38.876  665.460   38.862   27.129   0.7165   25.764   0.7542 1.364786 1.040280 
1 1 1    2    3   31 o   10.429   0.6630  109.810   13.760   98.919   19.704  120.176   19.224   9.9192   0.9932   10.939   0.8786 -1.020318 1.326095 
1 1 1    2    3   32 o   29.775   0.5332  890.143   31.733  857.170   44.960  922.878   44.796   29.223   0.7692   30.327   0.7386 -1.103792 1.066398 
1 1 1    2    3   33 o   34.256   0.5569  1178.47   38.151  1154.88   54.015  1201.96   53.891   33.912   0.7964   34.600   0.7788 -0.6875725 1.113880 
1 1 1    2    3   34 o   11.685   0.7402  138.448   16.342  135.219   27.995  140.117   20.127   11.565   1.2103   11.805   0.8525 -0.2398558 1.480385 
1 1 1    2    3   35 o   26.935   0.6336  734.675   32.271  716.662   55.182  744.038   39.784   26.652   1.0352   27.217   0.7309 -0.5645370 1.267223 
1 1 1    2    3   36 f   20.773   0.5184  433.579   21.529  447.600   30.535  419.718   30.360   21.108   0.7233   20.438   0.7427 0.6705418 1.036736 
1 1 1    2    3   37 o   9.1764   0.7310   85.690   13.217  103.815   18.875   68.253   18.513   10.144   0.9303   8.2085   1.1277 1.935799 1.461921 
1 1 1    2    3   38 o   11.277   0.6386  128.481   14.384  134.761   20.197  122.017   20.489   11.561   0.8735   10.994   0.9318 0.5664673 1.277264 
1 1 1    2    3   39 o   9.2828   0.7260   87.246   13.471   85.389   19.218   89.040   18.888   9.1835   1.0464   9.3821   1.0066 -0.1985865 1.451934 
1 1 1    2    3   40 o   7.1453   1.2641   55.014   18.056   60.282   25.693   49.875   25.379   7.4837   1.7482   6.8069   1.8263 0.6768188 2.528143 
1 1 1    2    3   41 o   33.397   0.7032  1137.33   43.801  1109.44   76.874  1150.74   53.298   33.012   1.1643   33.783   0.7888 -0.7713051 1.406401 
1 1 1    2    3   42 o   10.661   0.9775  116.489   20.781  104.800   28.444  129.871   30.433   10.084   1.4104   11.239   1.3540 -1.154625 1.955078 
1 1 1    2    3   43 o   12.700   0.9010  166.930   22.698  180.150   31.081  151.823   33.226   13.269   1.1712   12.131   1.3694 1.138095 1.801949 
1 1 1    2    3   44 o   7.5924   1.2162   63.369   18.241   80.511   26.027   46.822   25.572   8.6544   1.5611   6.5304   1.8652 2.123980 2.432308 
1 1 1    2    3   45 o   14.636   0.7168  222.819   19.862  230.581   24.697  208.606   33.421   15.064   0.8198   14.209   1.1761 0.8549118 1.433576 
1 1 1    2    3   46 o   17.273   0.6696  304.959   22.076  303.082   27.391  308.439   37.293   17.260   0.7935   17.287   1.0787 -0.2692413E-01 1.339101 
1 1 1    2    3   47 o   8.4219   0.8008   73.837   13.468   68.639   18.828   79.282   19.273   8.1101   1.1608   8.7338   1.1034 -0.6237240 1.601527 
1 1 1    2    3   48 o   3.5918   1.0336   7.2553   11.666   8.1650   16.621   6.3720   16.378   3.6515   1.4741   3.5321   1.4492 0.1194925 2.067151 
1 1 1    2    3   49 o   4.0076   1.0041   12.026   11.497   28.773   16.366  -4.2897   16.154   5.0461   1.5066   2.9692   1.3276 2.076855 2.008103 
1 1 1    2    3   50 o   3.2193   0.9770   2.3147   11.296   3.4608   15.798   1.1157   16.159   3.2620   1.3866   3.1765   1.3768 0.8552933E-01 1.954001 
1 1 1    2    3   51 o   7.9572   0.8072   68.590   12.825   63.688   17.672   74.045   18.642   7.6501   1.1550   8.2643   1.1278 -0.6141944 1.614356 
1 1 1    2    3   52 o   9.7094   0.7046  102.013   13.617  110.397   19.020   93.197   19.504   10.162   0.9359   9.2571   1.0535 0.9046478 1.409124 
1 1 1    2    4    0 o   29.193   0.5907  862.623   32.683  824.406   55.345  883.087   40.499   28.684   0.9647   29.702   0.6818 -1.018011 1.181310 
1 1 1    2    4    1 o   44.024   0.6096  1941.46   53.651  2017.17   76.026  1866.36   75.722   44.880   0.8470   43.167   0.8771 1.712532 1.219284 
1 1 1    2    4    2 o   31.945   0.5256  1022.47   33.543  971.571   47.576  1072.77   47.298   31.153   0.7636   32.737   0.7224 -1.584187 1.051145 
1 1 1    2    4    3 o   7.1374   0.4327   51.015   6.1698   48.130   8.7267   53.899   8.7241   6.9353   0.6291   7.3394   0.5943 -0.4041290 0.8654824 
1 1 1    2    4    4 o  133.813   1.4947 18019.46  400.016 17921.01  565.738 18117.89  565.678  133.445   2.1197  134.181   2.1079 -0.7357635 2.989402 
1 1 1    2    4    5 o   82.681   0.9723  6852.27  160.773  6775.79  227.337  6928.78  227.397   82.218   1.3825   83.143   1.3675 -0.9251099 1.944594 
1 1 1    2    4    6 o   42.548   0.6046  1811.96   51.445  1773.99   72.667  1850.11   72.843   42.101   0.8630   42.995   0.8471 -0.8944740 1.209295 
1 1 1    2    4    7 o   18.717   0.4518  351.184   16.861  320.151   23.849  382.197   23.841   17.888   0.6666   19.546   0.6099 -1.657486 0.9035270 
1 1 1    2    4    8 o   47.118   0.6407  2222.99   60.351  2139.23   85.260  2307.10   85.438   46.227   0.9222   48.008   0.8898 -1.781303 1.281487 
1 1 1    2    4    9 o   29.790   0.5094  888.201   30.342  864.447   42.834  912.126   42.987   29.390   0.7287   30.190   0.7119 -0.8001842 1.018782 
1 1 1    2    4   10 o   20.762   0.4606  431.885   19.092  402.451   26.968  461.460   27.033   20.051   0.6725   21.472   0.6295 -1.421040 0.9211233 
1 1 1    2    4   11 o   85.142   1.2303  7329.35  196.998  7356.52  241.003  7274.64  341.975   85.513   1.4092   84.771   2.0171 0.7426376 2.460536 
1 1 1    2    4   12 o   11.331   0.5403  132.042   10.295  135.048   11.799  122.455   21.073   11.615   0.5079   11.047   0.9537 0.5680790 1.080555 
1 1 1    2    4   13 o   11.541   0.4810  120.454   9.9133  106.750   11.396  163.090   20.100   10.326   0.5518   12.756   0.7879 -2.429543 0.9619112 
1 1 1    2    4   14 o   27.391   0.5515  724.219   26.326  697.354   30.237  808.381   53.518   26.393   0.5728   28.389   0.9426 -1.996498 1.102990 
1 1 1    2    4   15 o   23.434   0.5505  547.619   22.088  545.171   25.339  555.364   45.074   23.337   0.5429   23.530   0.9578 -0.1924629 1.100954 
1 1 1    2    4   16 o   43.923   0.7005  1911.47   53.183  1889.45   61.184  1979.57  107.573   43.440   0.7042   44.407   1.2112 -0.9675140 1.401066 
1 1 1    2    4   17 f   67.552   1.0270  4630.39  129.708  4721.83  158.438  4444.55  225.868   68.625   1.1544   66.478   1.6988 2.147194 2.053912 
1 1 1    2    4   18 o   14.025   0.4613  197.247   12.891  218.122   18.290  176.642   18.171   14.764   0.6194   13.285   0.6839 1.478761 0.9226816 
1 1 1    2    4   19 o   23.941   0.6099  586.298   27.075  539.888   47.357  608.834   33.001   23.217   1.0199   24.666   0.6690 -1.449186 1.219701 
1 1 1    2    4   20 o   29.539   0.6267  868.362   34.785  888.772   61.000  858.526   42.344   29.789   1.0239   29.289   0.7229 0.4999561 1.253315 
1 1 1    2    4   21 o   33.526   0.7694  1126.78   51.511  1052.96   72.705  1201.19   72.992   32.421   1.1213   34.631   1.0539 -2.210541 1.538784 
1 1 1    2    4   22 o   13.579   0.6935  183.517   18.776  169.327   25.394  200.630   27.887   13.003   0.9764   14.154   0.9851 -1.150824 1.387046 
1 1 1    2    4   23 o   35.416   0.7761  1255.11   54.925  1183.34   76.195  1332.73   79.245   34.363   1.1087   36.469   1.0865 -2.106152 1.552274 
1 1 1    2    4   24 o   35.545   0.7736  1265.91   54.991  1279.48   78.272  1252.68   77.277   35.733   1.0952   35.357   1.0928 0.3760719 1.547187 
1 1 1    2    4   25 o   66.868   1.0059  4516.75  126.691  4570.65  155.500  4410.33  218.492   67.514   1.1516   66.223   1.6497 1.290321 2.011867 
1 1 1    2    4   26 o   34.844   0.6861  1232.84   45.004  1266.36   55.431  1168.02   77.087   35.562   0.7794   34.127   1.1294 1.434254 1.372216 
1 1 1    2    4   27 o   29.838   0.5309  891.328   31.670  929.446   45.206  854.583   44.383   30.465   0.7419   29.212   0.7597 1.253693 1.061871 
1 1 1    2    4   28 o   37.295   0.5748  1394.10   42.839  1463.83   60.813  1325.41   60.358   38.223   0.7955   36.368   0.8298 1.855179 1.149538 
1 1 1    2    4   29 o   12.927   0.5860  167.570   15.145  168.016   21.152  167.101   21.694   12.945   0.8170   12.909   0.8403 0.3627968E-01 1.171979 
1 1 1    2    4   30 o   32.335   0.5440  1048.38   35.176  1058.01   49.764  1038.76   49.730   32.483   0.7660   32.186   0.7725 0.2975693 1.087918 
1 1 1    2    4   31 o   40.657   0.5988  1659.69   48.687  1648.50   68.896  1670.86   68.810   40.519   0.8502   40.795   0.8434 -0.2752419 1.197519 
1 1 1    2    4   32 o   8.7142   0.7344   76.515   12.791   78.775   17.961   74.190   18.220   8.8462   1.0152   8.5822   1.0615 0.2639885 1.468828 
1 1 1    2    4   33 o   15.116   0.5481  229.440   16.568  232.862   23.342  225.966   23.521   15.230   0.7663   15.002   0.7839 0.2285547 1.096247 
1 1 1    2    4   34 o   5.5850   1.0258   32.933   11.617   37.147   16.264   28.545   16.599   5.9337   1.3941   5.2362   1.5050 0.6975107 2.051512 
1 1 1    2    4   35 o   45.377   0.6355  2073.28   57.636  1988.41   81.477  2158.30   81.543   44.441   0.9167   46.313   0.8803 -1.871719 1.270949 
1 1 1    2    4   36 o   18.469   0.5277  342.979   19.468  365.151   27.683  321.284   27.383   19.063   0.7261   17.876   0.7659 1.186531 1.055382 
1 1 1    2    4   37 f   8.6902   0.7474   77.119   12.788   61.607   18.059   92.718   18.110   7.7954   1.1583   9.5851   0.9447 -1.789704 1.494702 
1 1 1    2    4   38 o   12.707   0.6026  162.851   15.299  154.848   21.643  170.844   21.630   12.392   0.8733   13.021   0.8305 -0.6294985 1.205156 
1 1 1    2    4   39 o   13.844   0.7037  189.900   18.416  205.887   32.305  182.203   22.415   14.244   1.1340   13.445   0.8336 0.7993145 1.407403 
1 1 1    2    4   40 o   6.1709   1.1649   43.949   14.851   23.444   26.649   53.186   17.886   5.2292   1.9298   7.1125   1.3054 -1.883283 2.329870 
1 1 1    2    4   41 o   14.257   0.7296  207.277   19.416  202.975   34.055  209.349   23.633   14.110   1.2068   14.404   0.8204 -0.2943726 1.459252 
1 1 1    2    4   42 o   27.883   0.7620  789.738   42.441  755.925   58.294  827.876   61.910   27.253   1.0695   28.513   1.0857 -1.259933 1.523978 
1 1 1    2    4   43 o   13.221   0.8781  180.240   23.089  190.185   31.652  168.930   33.755   13.634   1.1608   12.808   1.3178 0.8262053 1.756132 
1 1 1    2    4   44 o   8.6940   1.6194   81.730   27.121   81.730   27.121   0.0000   0.0000   8.6940   1.6194  ?   ?       ?      ? 
1 1 1    2    4   45 o   10.677   0.8259  117.962   16.908  118.413   21.155  117.164   28.132   10.755   0.9835   10.598   1.3272 0.1569662 1.651900 
1 1 1    2    4   46 o   6.9706   1.1340   50.193   14.736   42.388   17.828   67.025   26.179   6.2102   1.4600   7.7309   1.7357 -1.520705 2.268078 
1 1 1    2    4   47 o   17.887   0.5547  326.461   19.833  313.275   27.963  339.810   28.135   17.518   0.7981   18.257   0.7705 -0.7395096 1.109380 
1 1 1    2    4   48 o   7.6548   0.8487   61.812   12.992   62.503   18.564   61.150   18.189   7.6947   1.2063   7.6149   1.1943 0.7976723E-01 1.697474 
1 1 1    2    4   49 o   8.7337   0.7616   80.506   13.291   77.897   18.956   83.028   18.640   8.5829   1.1043   8.8846   1.0490 -0.3017483 1.523140 
1 1 1    2    4   50 o   7.0741   0.9115   56.756   12.305   37.220   17.281   76.847   17.525   5.6390   1.5044   8.5093   1.0297 -2.870295 1.823089 
1 1 1    2    4   51 o   10.628   0.6505  119.438   13.821  124.035   19.657  114.944   19.436   10.838   0.9068   10.418   0.9328 0.4208212 1.300978 
1 1 1    2    4   52 o   7.1127   0.8992   57.960   12.453   52.247   17.758   63.489   17.469   6.6522   1.3800   7.5731   1.1533 -0.9209261 1.798468 
1 1 1    2    5    0 o   52.635   0.8227  2790.18   81.940  2732.45  140.138  2820.17  101.005   52.201   1.3423   53.068   0.9517 -0.8676529 1.645422 
1 1 1    2    5    1 o   46.696   0.6307  2183.69   58.882  2120.10   83.385  2246.95   83.160   46.017   0.9060   47.375   0.8777 -1.358379 1.261433 
1 1 1    2    5    2 o   46.536   0.6351  2168.16   59.094  2221.35   83.681  2115.24   83.464   47.106   0.8882   45.966   0.9079 1.139957 1.270125 
1 1 1    2    5    3 o  117.908   1.3282 13965.09  313.216 13976.19  443.151 13954.01  442.758  117.955   1.8785  117.861   1.8783 0.9356689E-01 2.656447 
1 1 1    2    5    4 o   8.8179   0.4334   78.121   7.5992   87.410   10.718   68.732   10.776   9.3475   0.5733   8.2884   0.6501 1.059102 0.8667554 
1 1 1    2    5    5 o   47.314   0.6441  2240.84   60.949  2256.03   86.186  2225.64   86.204   47.475   0.9077   47.154   0.9141 0.3211899 1.288194 
1 1 1    2    5    6 o  107.188   1.2183 11529.25  261.173 11526.46  369.246 11532.04  369.462  107.175   1.7226  107.201   1.7232 -0.2581787E-01 2.436592 
1 1 1    2    5    7 o   31.443   0.5206  989.340   32.738  975.090   46.272  1003.62   46.325   31.216   0.7412   31.669   0.7314 -0.4536839 1.041279 
1 1 1    2    5    8 o   67.162   0.8224  4520.17  110.450  4411.49  156.178  4628.92  156.222   66.353   1.1769   67.971   1.1492 -1.618660 1.644889 
1 1 1    2    5    9 o   69.273   0.8408  4812.26  116.481  4771.59  164.671  4853.00  164.788   68.980   1.1936   69.567   1.1844 -0.5874634 1.681513 
1 1 1    2    5   10 o   22.341   0.5615  512.713   21.106  524.077   24.189  476.467   43.200   22.884   0.5285   21.798   0.9909 1.085787 1.123055 
1 1 1    2    5   11 o   42.375   0.6939  1786.55   50.622  1772.17   58.175  1831.38  102.731   42.062   0.6915   42.687   1.2033 -0.6249619 1.387864 
1 1 1    2    5   12 o   17.974   0.5390  329.943   16.333  335.453   18.709  312.286   33.490   18.306   0.5110   17.641   0.9492 0.6652088 1.078020 
1 1 1    2    5   13 o   9.6533   0.5401   91.945   8.9808   90.593   10.306   96.211   18.307   9.5131   0.5417   9.7935   0.9346 -0.2804184 1.080273 
1 1 1    2    5   14 o   28.060   0.5823  790.448   27.923  791.630   32.051  786.726   56.877   28.121   0.5699   28.000   1.0157 0.1205254 1.164623 
1 1 1    2    5   15 o   57.830   0.8621  3390.94   85.436  3420.87   98.393  3299.20  172.247   58.424   0.8421   57.237   1.5047 1.186573 1.724272 
1 1 1    2    5   16 o   27.535   0.6098  792.461   28.061  822.003   32.205  699.336   57.180   28.660   0.5618   26.410   1.0826 2.250628 1.219675 
1 1 1    2    5   17 o   18.455   0.5470  347.577   17.094  353.647   19.621  328.463   34.820   18.801   0.5218   18.108   0.9614 0.6925812 1.093916 
1 1 1    2    5   18 o   35.103   0.7803  1235.27   54.715  1158.31   77.052  1313.54   77.710   33.997   1.1332   36.208   1.0731 -2.210537 1.560675 
1 1 1    2    5   19 o   44.214   0.7655  1975.33   63.389  1909.15  110.257  2008.00   77.472   43.642   1.2632   44.786   0.8649 -1.143646 1.530927 
1 1 1    2    5   20 o   81.834   1.1640  6668.77  180.122  6891.00  312.557  6558.28  220.401   82.795   1.8875   80.873   1.3626 1.922417 2.327997 
1 1 1    2    5   21 o   43.602   0.8586  1903.70   74.670  1716.91  103.943  2102.89  107.337   41.390   1.2557   45.813   1.1715 -4.423351 1.717265 
1 1 1    2    5   22 o   44.166   0.8770  1960.92   77.250  2079.90  107.685  1834.77  110.881   45.555   1.1819   42.777   1.2960 2.778286 1.754053 
1 1 1    2    5   23 o   42.260   0.8743  1804.86   73.212  2056.23  102.532  1543.39  104.572   45.295   1.1318   39.225   1.3330 6.069893 1.748678 
1 1 1    2    5   24 o   48.751   0.9260  2380.26   90.291  2380.26   90.291   0.0000   0.0000   48.751   0.9260  ?   ?       ?      ? 
1 1 1    2    5   25 o   12.080   0.6443  141.315   15.283  120.978   19.489  173.798   24.631   10.990   0.8867   13.171   0.9351 -2.181170 1.288623 
1 1 1    2    5   26 o   53.054   0.8390  2800.03   84.463  2749.49  103.690  2899.68  145.609   52.375   0.9899   53.733   1.3549 -1.357365 1.678019 
1 1 1    2    5   27 o   49.218   0.6619  2428.35   65.126  2510.17   92.205  2346.90   92.000   50.047   0.9212   48.388   0.9506 1.658470 1.323749 
1 1 1    2    5   28 o   15.851   0.5390  250.257   17.012  286.257   25.057  219.475   23.170   16.903   0.7412   14.799   0.7828 2.104050 1.078028 
1 1 1    2    5   29 o   13.271   0.5821  176.678   15.445  171.997   21.939  181.278   21.747   13.096   0.8376   13.446   0.8087 -0.3499918 1.164263 
1 1 1    2    5   30 o   28.430   0.5271  810.457   29.973  807.108   42.393  813.805   42.384   28.372   0.7471   28.489   0.7439 -0.1177979 1.054279 
1 1 1    2    5   31 o   28.398   0.5273  809.148   29.943  785.409   42.273  833.050   42.418   27.979   0.7554   28.817   0.7360 -0.8384857 1.054686 
1 1 1    2    5   32 o   37.476   0.5754  1410.66   43.123  1397.34   60.972  1423.98   60.998   37.298   0.8174   37.654   0.8100 -0.3553162 1.150724 
1 1 1    2    5   33 o   29.227   0.5330  859.278   31.057  781.767   43.955  936.552   43.888   27.903   0.7876   30.551   0.7183 -2.648167 1.065969 
1 1 1    2    5   34 o   13.931   0.5650  195.279   15.723  188.931   22.531  201.306   21.953   13.708   0.8218   14.154   0.7755 -0.4460449 1.129940 
1 1 1    2    5   35 o   20.331   0.5149  415.401   20.904  442.566   29.622  388.449   29.505   20.997   0.7054   19.666   0.7502 1.330542 1.029708 
1 1 1    2    5   36 o   25.952   0.5204  677.060   27.011  667.353   38.141  686.828   38.259   25.764   0.7402   26.139   0.7318 -0.3747807 1.040886 
1 1 1    2    5   37 o   6.9771   0.9117   51.030   12.243   50.903   17.700   51.147   16.952   6.9620   1.3195   6.9922   1.2585 -0.3021717E-01 1.823434 
1 1 1    2    5   38 o   6.4861   0.9661   44.483   12.140   41.457   17.076   47.576   17.261   6.2524   1.4003   6.7198   1.3314 -0.4673362 1.932287 
1 1 1    2    5   39 o   6.8356   1.1495   50.516   14.550   46.890   26.715   52.046   17.349   6.6266   1.9106   7.0446   1.2785 -0.4180679 2.298922 
1 1 1    2    5   40 o   6.3307   1.1023   35.071   14.024   72.505   24.948   17.780   16.956   8.2604   1.5675   4.4010   1.5502 3.859363 2.204560 
1 1 1    2    5   41 o   12.163   0.8014  149.224   17.928  153.957   32.713  147.193   21.433   12.259   1.3342   12.067   0.8881 0.1920052 1.602766 
1 1 1    2    5   42 o   10.547   0.9732  114.773   20.462  124.734   28.891  104.746   28.985   11.021   1.3107   10.072   1.4388 0.9486237 1.946340 
1 1 1    2    5   43 o   11.176   0.9430  129.281   20.903  110.071   29.407  148.899   29.717   10.309   1.4263   12.043   1.2338 -1.733558 1.885910 
1 1 1    2    5   44 o   14.457   0.7358  211.022   20.013  205.798   24.339  221.927   35.167   14.237   0.8548   14.678   1.1980 -0.4407310 1.471673 
1 1 1    2    5   45 o   3.8725   1.0901  -0.4856   13.606 -15.9394   17.220   25.192   22.197   2.7065   1.2678   5.0385   1.7738 -2.332052 2.180265 
1 1 1    2    5   46 o   13.728   0.7182  194.801   18.777  196.282   23.326  192.074   31.648   13.866   0.8411   13.590   1.1644 0.2763700 1.436457 
1 1 1    2    5   47 o   11.131   0.6756  127.757   15.031  130.898   21.083  124.509   21.437   11.278   0.9347   10.985   0.9757 0.2926664 1.351199 
1 1 1    2    5   48 o   6.3273   1.0057   44.640   12.419   46.701   17.739   42.658   17.391   6.4783   1.4092   6.1762   1.4353 0.3021555 2.011408 
1 1 1    2    5   49 o   5.1960   1.0793   30.942   12.078   35.956   16.943   25.760   17.223   5.5957   1.4881   4.7963   1.5636 0.7994037 2.158517 
1 1 1    2    5   50 o   4.0009   1.0439   15.904   11.082   18.486   15.565   13.250   15.783   4.1773   1.4838   3.8245   1.4688 0.3528326 2.087771 
1 1 1    2    5   51 o   8.1207   0.7732   71.506   12.550   68.505   17.698   74.541   17.799   7.9368   1.1150   8.3045   1.0716 -0.3677964 1.546455 
1 1 1    2    5   52 o   6.6776   0.9093   51.327   11.865   43.327   16.511   59.870   17.062   6.0178   1.3984   7.3374   1.1627 -1.319592 1.818628 
1 1 1    2    6    0 o   75.026   1.0789  5640.14  153.204  5657.96  263.470  5631.04  188.314   75.081   1.7546   74.970   1.2559 0.1118011 2.157745 
1 1 1    2    6    1 o   54.765   0.7022  3003.51   76.897  2937.22  109.081  3069.01  108.421   54.164   1.0070   55.367   0.9791 -1.203629 1.404497 
1 1 1    2    6    2 o   65.727   0.8031  4326.41  105.573  4343.95  149.783  4309.09  148.828   65.859   1.1371   65.595   1.1345 0.2645493 1.606267 
1 1 1    2    6    3 f   43.194   0.6083  1867.64   52.541  1842.67   74.638  1892.16   73.975   42.908   0.8698   43.481   0.8507 -0.5732155 1.216591 
1 1 1    2    6    4 o   15.780   0.4414  249.790   13.875  224.354   19.626  275.209   19.619   14.975   0.6553   16.586   0.5914 -1.611340 0.8827302 
1 1 1    2    6    5 o   24.076   0.4801  581.806   23.009  646.850   32.542  516.779   32.538   25.427   0.6399   22.726   0.7159 2.701216 0.9601917 
1 1 1    2    6    6 o   32.751   0.5295  1073.48   34.680  1052.71   49.050  1094.24   49.041   32.434   0.7562   33.068   0.7415 -0.6339912 1.059078 
1 1 1    2    6    7 o   80.280   0.9485  6462.07  152.293  6457.48  215.367  6466.65  215.383   80.251   1.3418   80.308   1.3410 -0.5712128E-01 1.897027 
1 1 1    2    6    8 o   36.415   0.5553  1327.69   40.439  1313.80   57.202  1341.55   57.175   36.224   0.7896   36.605   0.7810 -0.3810768 1.110553 
1 1 1    2    6    9 o   26.386   0.5475  674.108   25.024  652.165   28.680  744.096   51.221   25.526   0.5618   27.245   0.9400 -1.718430 1.095086 
1 1 1    2    6   10 o   52.603   0.8261  2841.49   73.762  2899.23   84.841  2662.69  149.292   53.788   0.7887   51.418   1.4517 2.369839 1.652135 
1 1 1    2    6   11 o   26.255   0.5812  701.786   25.786  711.365   29.543  671.142   52.841   26.656   0.5542   25.855   1.0219 0.8009567 1.162467 
1 1 1    2    6   12 o   9.8368   0.5709  101.977   9.2588  106.198   10.583   88.203   19.118   10.300   0.5137   9.3735   1.0198 0.9266596 1.141861 
1 1 1    2    6   13 o   22.367   0.5361  490.727   20.590  481.071   23.567  521.872   42.326   21.923   0.5375   22.811   0.9277 -0.8888226 1.072181 
1 1 1    2    6   14 o   29.355   0.5536  815.081   28.455  768.012   32.628  964.598   58.152   27.697   0.5890   31.012   0.9376 -3.315414 1.107224 
1 1 1    2    6   15 o   11.853   0.5692  147.725   11.252  154.022   12.925  128.004   22.872   12.406   0.5209   11.299   1.0121 1.107342 1.138313 
1 1 1    2    6   16 o   45.256   0.7272  2056.56   56.428  2060.45   64.878  2044.50  114.347   45.369   0.7150   45.144   1.2665 0.2250710 1.454363 
1 1 1    2    6   17 o   15.053   0.5572  220.385   15.855  208.160   19.234  246.309   28.009   14.422   0.6668   15.683   0.8929 -1.261146 1.114453 
1 1 1    2    6   18 f   28.354   0.7215  805.218   40.910  791.467   57.626  819.190   58.088   28.110   1.0250   28.598   1.0156 -0.4884968 1.442942 
1 1 1    2    6   19 o   58.964   0.8883  3417.96   99.498  3695.54  172.782  3280.24  121.703   60.701   1.4232   57.226   1.0633 3.474964 1.776590 
1 1 1    2    6   20 o   80.138   1.1374  6360.50  172.777  6711.89  299.767  6185.69  211.428   81.728   1.8339   78.547   1.3459 3.181664 2.274785 
1 1 1    2    6   21 o   47.640   0.7798  2269.04   70.491  2288.09  120.779  2259.21   86.811   47.779   1.2639   47.502   0.9138 0.2763367 1.559643 
1 1 1    2    6   22 o   31.995   0.7439  1024.24   47.563  991.580   65.691  1060.23   68.957   31.460   1.0440   32.530   1.0599 -1.069954 1.487739 
1 1 1    2    6   23 o   32.358   0.7631  1050.65   49.317  1094.93   68.987  1004.37   70.529   33.058   1.0434   31.658   1.1139 1.400730 1.526283 
1 1 1    2    6   24 o   65.704   1.0010  4341.41  123.515  4356.33  150.838  4311.04  215.183   65.919   1.1441   65.488   1.6429 0.4309692 2.002031 
1 1 1    2    6   25 f   50.451   0.8217  2567.83   78.211  2598.99   96.156  2506.91  134.444   50.931   0.9440   49.970   1.3452 0.9603500 1.643408 
1 1 1    2    6   26 f   31.274   0.6494  987.942   38.675  1006.47   48.107  954.091   65.030   31.702   0.7587   30.846   1.0541 0.8563900 1.298780 
1 1 1    2    6   27 o   50.608   0.8151  2556.02   78.189  2526.09   96.016  2614.93  134.717   50.199   0.9564   51.017   1.3203 -0.8185539 1.630287 
1 1 1    2    6   28 f   37.079   0.5726  1378.40   42.447  1423.45   60.152  1333.73   59.906   37.684   0.7981   36.474   0.8212 1.209530 1.145156 
1 1 1    2    6   29 o   9.7062   0.6849   94.558   13.291   98.097   18.955   91.136   18.643   9.8852   0.9588   9.5273   0.9784 0.3579378 1.369836 
1 1 1    2    6   30 o   26.065   0.5175  681.219   26.979  686.980   38.226  675.503   38.082   26.174   0.7302   25.955   0.7336 0.2198925 1.035098 
1 1 1    2    6   31 o   14.830   0.5507  220.830   16.322  211.113   23.088  230.540   23.079   14.502   0.7960   15.157   0.7613 -0.6550207 1.101485 
1 1 1    2    6   32 o   13.183   0.5738  174.683   15.113  165.393   21.367  183.983   21.380   12.831   0.8327   13.536   0.7898 -0.7050152 1.147630 
1 1 1    2    6   33 o   47.201   0.6494  2241.11   61.281  2164.78   86.459  2318.16   86.870   46.389   0.9319   48.012   0.9047 -1.623493 1.298789 
1 1 1    2    6   34 o   33.087   0.5519  1100.96   36.470  1028.49   51.373  1174.59   51.782   31.984   0.8031   34.190   0.7573 -2.206524 1.103835 
1 1 1    2    6   35 o   6.2537   0.9673   41.422   11.809   33.180   16.741   49.585   16.661   5.6114   1.4730   6.8959   1.2542 -1.284533 1.934604 
1 1 1    2    6   36 o   27.065   0.5276  736.777   28.547  760.002   40.383  713.577   40.361   27.494   0.7344   26.636   0.7576 0.8575916 1.055166 
1 1 1    2    6   37 o   10.580   0.6448  112.930   13.645  113.860   19.430  112.025   19.166   10.623   0.9145   10.538   0.9094 0.8542347E-01 1.289695 
1 1 1    2    6   38 o   10.001   0.6742  101.044   13.483   99.565   19.134  102.501   19.003   9.9270   0.9637   10.074   0.9431 -0.1474857 1.348437 
1 1 1    2    6   39 o   4.2007   1.1375   13.080   13.324  -2.1843   25.022   19.122   15.742   3.9550   1.7137   4.4465   1.4963 -0.4914894 2.275068 
1 1 1    2    6   40 o   11.923   0.7571  136.298   17.293  172.716   30.188  118.509   21.098   13.028   1.1586   10.819   0.9751 2.209030 1.514266 
1 1 1    2    6   41 o   5.0638   1.5464   26.703   17.100   0.0000   0.0000   26.703   17.100  ?   ?    5.0638   1.5464      ?      ? 
1 1 1    2    6   42 o   16.258   0.7987  268.985   25.933  256.664   35.534  283.024   37.932   15.863   1.1200   16.652   1.1389 -0.7891388 1.597381 
1 1 1    2    6   43 o   5.3025   1.3327   26.795   17.744   24.925   24.485   28.865   25.752   5.1656   1.8582   5.4394   1.9109 -0.2738552 2.665391 
1 1 1    2    6   44 o   17.058   0.6843  288.379   22.107  271.443   26.872  323.842   38.884   16.354   0.8216   17.762   1.0946 -1.408096 1.368598 
1 1 1    2    6   45 o   11.277   0.7949  125.573   17.334  110.471   21.454  153.966   29.418   10.370   1.0344   12.184   1.2073 -1.813948 1.589825 
1 1 1    2    6   46 o   13.737   0.7066  190.899   18.627  182.226   23.058  207.189   31.601   13.348   0.8637   14.126   1.1185 -0.7786264 1.413206 
1 1 1    2    6   47 o   4.1269   1.0435   14.452   11.690   25.896   16.491   2.8961   16.572   4.8793   1.5234   3.3745   1.4265 1.504856 2.087063 
1 1 1    2    6   48 o   3.4790   0.9675   1.5436   11.474   20.556   16.262 -17.3083   16.193   4.4341   1.5207   2.5238   1.1965 1.910323 1.934989 
1 1 1    2    6   49 o   13.474   0.5943  188.235   16.011  193.807   22.802  182.816   22.488   13.675   0.8338   13.274   0.8471 0.4009409 1.188560 
1 1 1    2    6   50 o   10.089   0.6754  107.360   13.620  102.938   19.214  111.826   19.309   9.8702   0.9733   10.308   0.9366 -0.4377775 1.350758 
1 1 1    2    6   51 o   4.4462   0.8650   16.574   11.234 -16.4727   16.252   46.812   15.546   2.4919   1.1864   6.4006   1.2593 -3.908688 1.730096 
1 1 1    2    6   52 o   3.8862   1.0156   15.697   10.723   22.377   15.314   9.2724   15.018   4.3400   1.4758   3.4323   1.3956 0.9076869 2.031222 
1 1 1    2    7    0 o   41.766   0.6882  1734.63   54.739  1784.54   93.526  1708.62   67.510   42.214   1.1078   41.319   0.8169 0.8941345 1.376422 
1 1 1    2    7    1 o   72.883   0.8707  5322.19  126.905  5251.82  180.083  5391.61  178.866   72.404   1.2436   73.363   1.2190 -0.9598999 1.741440 
1 1 1    2    7    2 o   44.052   0.6109  1943.41   53.794  1885.86   76.543  1999.57   75.619   43.406   0.8817   44.697   0.8459 -1.291084 1.221862 
1 1 1    2    7    3 o   48.329   0.6493  2338.11   62.759  2340.99   89.115  2335.29   88.399   48.359   0.9214   48.300   0.9151 0.5851364E-01 1.298608 
1 1 1    2    7    4 o   50.864   0.6721  2590.28   68.365  2646.36   96.842  2534.56   96.526   51.414   0.9418   50.315   0.9592 1.098721 1.344273 
1 1 1    2    7    5 o   19.316   0.4514  373.493   17.427  358.738   24.680  388.164   24.610   18.935   0.6517   19.696   0.6247 -0.7617416 0.9027893 
1 1 1    2    7    6 o   48.731   0.8035  2366.75   73.755  2341.18   90.014  2418.98  128.659   48.350   0.9309   49.112   1.3099 -0.7615700 1.606932 
1 1 1    2    7    7 o   44.516   0.7064  1957.21   54.265  1929.72   62.339  2043.18  110.248   43.904   0.7099   45.128   1.2215 -1.223549 1.412833 
1 1 1    2    7    8 o   41.051   0.6852  1677.65   48.282  1666.33   55.423  1713.27   98.331   40.794   0.6793   41.308   1.1902 -0.5140839 1.370437 
1 1 1    2    7    9 o   21.843   0.4973  439.991   19.086  403.403   21.827  558.810   39.335   20.075   0.5437   23.611   0.8330 -3.536381 0.9946941 
1 1 1    2    7   10 o   38.765   0.6728  1517.29   44.455  1525.94   51.026  1490.03   90.561   39.031   0.6537   38.499   1.1761 0.5321083 1.345578 
1 1 1    2    7   11 o   23.363   0.5776  567.482   22.507  585.214   25.768  510.420   46.226   24.178   0.5329   22.548   1.0251 1.630344 1.155291 
1 1 1    2    7   12 o   45.194   0.7410  2076.31   56.988  2100.69   65.465  2000.05  115.793   45.794   0.7148   44.595   1.2983 1.199123 1.482043 
1 1 1    2    7   13 o   47.102   0.7337  2201.71   59.555  2177.83   68.431  2276.30  120.918   46.625   0.7339   47.580   1.2707 -0.9555664 1.467362 
1 1 1    2    7   14 o   42.485   0.7009  1810.35   50.978  1810.69   58.546  1809.31  103.667   42.524   0.6884   42.446   1.2212 0.7724762E-01 1.401823 
1 1 1    2    7   15 f   56.816   0.8659  3300.00   83.707  3357.89   96.300  3121.07  169.306   57.904   0.8316   55.728   1.5190 2.176254 1.731752 
1 1 1    2    7   16 o   32.145   0.6187  1041.35   33.856  1047.45   38.835  1022.04   69.116   32.354   0.6002   31.936   1.0821 0.4181061 1.237393 
1 1 1    2    7   17 o   13.185   0.5497  173.792   12.372  173.578   14.182  174.473   25.303   13.172   0.5384   13.199   0.9585 -0.2702045E-01 1.099370 
1 1 1    2    7   18 o   6.9996   0.9064   50.285   12.356   45.752   17.908   54.403   17.069   6.6306   1.3946   7.3685   1.1583 -0.7379041 1.812849 
1 1 1    2    7   19 o   85.597   1.4177  7370.10  242.703  7334.02  342.667  7406.43  343.803   85.386   2.0066   85.807   2.0033 -0.4212570 2.835442 
1 1 1    2    7   20 o   6.7646   0.8947   59.513   10.606   19.810   18.832   77.955   12.834   4.7032   1.6351   8.8259   0.7271 -4.122701 1.789491 
1 1 1    2    7   21 o   29.406   0.6043  847.749   34.100  928.322   58.058  805.315   42.133   30.447   0.9534   28.366   0.7427 2.080803 1.208565 
1 1 1    2    7   22 o   11.612   0.7687  137.903   17.461  164.410   24.117  108.700   25.314   12.812   0.9412   10.412   1.2155 2.399866 1.537320 
1 1 1    2    7   23 o   51.003   0.9610  2613.91   97.864  2740.74  137.005  2481.78  139.840   52.274   1.3104   49.732   1.4059 2.542007 1.921957 
1 1 1    2    7   24 o   45.847   0.7923  2125.70   67.839  2159.47   82.688  2056.17  118.648   46.431   0.8904   45.263   1.3106 1.168079 1.584504 
1 1 1    2    7   25 f   15.205   0.6359  234.649   18.817  246.189   24.328  217.465   29.686   15.680   0.7758   14.730   1.0077 0.9499731 1.271727 
1 1 1    2    7   26 o   27.320   0.6211  750.467   32.354  756.595   40.193  739.187   54.530   27.487   0.7311   27.153   1.0041 0.3345394 1.242100 
1 1 1    2    7   27 o   28.045   0.6321  787.161   33.626  784.516   41.408  792.283   57.621   27.986   0.7398   28.103   1.0252 -0.1168957 1.264233 
1 1 1    2    7   28 o   11.245   0.6175  129.228   13.626  108.052   20.142  147.098   18.503   10.376   0.9706   12.115   0.7637 -1.738892 1.235042 
1 1 1    2    7   29 o   29.267   0.5278  859.309   30.875  832.990   43.998  884.843   43.336   28.824   0.7632   29.711   0.7293 -0.8869648 1.055642 
1 1 1    2    7   30 o   16.151   0.5353  261.810   17.282  252.298   24.491  271.244   24.390   15.858   0.7722   16.445   0.7416 -0.5867386 1.070630 
1 1 1    2    7   31 o   34.307   0.5562  1182.08   38.133  1123.73   53.843  1240.81   54.015   33.454   0.8047   35.160   0.7681 -1.705898 1.112486 
1 1 1    2    7   32 o   20.307   0.5141  414.207   20.844  386.528   29.450  441.993   29.506   19.624   0.7504   20.989   0.7029 -1.365572 1.028143 
1 1 1    2    7   33 o   28.415   0.5291  810.861   30.058  835.225   42.568  786.633   42.448   28.842   0.7379   27.987   0.7583 0.8547268 1.058135 
1 1 1    2    7   34 o   11.873   0.6123  142.112   14.510  134.508   20.761  149.373   20.288   11.559   0.8981   12.187   0.8324 -0.6277142 1.224514 
1 1 1    2    7   35 o   29.981   0.5358  903.181   32.125  900.864   45.403  905.503   45.462   29.942   0.7582   30.019   0.7572 -0.7718086E-01 1.071540 
1 1 1    2    7   36 o   22.648   0.5138  515.688   23.273  513.763   32.942  517.606   32.886   22.606   0.7286   22.691   0.7247 -0.8504868E-01 1.027620 
1 1 1    2    7   37 f   29.027   0.5356  848.645   31.052  896.197   43.841  800.776   43.987   29.849   0.7344   28.205   0.7798 1.644260 1.071148 
1 1 1    2    7   38 o   25.968   0.6585  680.278   31.926  682.801   56.364  679.087   38.741   25.958   1.0857   25.978   0.7457 -0.1963806E-01 1.317065 
1 1 1    2    7   39 f   12.897   0.7233  160.514   17.799  194.784   31.215  144.004   21.666   13.852   1.1267   11.942   0.9071 1.910328 1.446514 
1 1 1    2    7   40 o   6.2595   1.1807   44.142   14.583   31.517   27.105   49.285   17.300   5.6848   1.9625   6.8343   1.3134 -1.149477 2.361437 
1 1 1    2    7   41 f   5.9817   1.2012   35.992   14.677   49.061   24.530   28.704   18.318   6.7255   1.7915   5.2379   1.6007 1.487540 2.402477 
1 1 1    2    7   42 o   19.162   0.6638  377.239   24.004  357.471   40.845  387.668   29.668   18.726   1.0906   19.598   0.7569 -0.8719177 1.327543 
1 1 1    2    7   43 o   13.839   0.8519  196.237   23.548  183.598   32.487  210.230   34.182   13.368   1.2151   14.311   1.1943 -0.9432116 1.703750 
1 1 1    2    7   44 f   6.1486   1.2003   36.484   14.742   25.543   17.812   60.273   26.265   4.9409   1.5883   7.3562   1.7999 -2.415293 2.400515 
1 1 1    2    7   45 o   16.713   0.6671  279.979   21.277  266.943   26.149  305.523   36.603   16.201   0.8070   17.226   1.0624 -1.025389 1.334198 
1 1 1    2    7   46 o   3.3383   1.0394  -5.0182   13.185 -11.2225   16.703   5.2419   21.479   2.7939   1.2880   3.8828   1.6318 -1.088892 2.078830 
1 1 1    2    7   47 o   17.914   0.6491  319.834   22.352  294.098   27.560  369.297   38.208   16.951   0.8129   18.876   1.0121 -1.924999 1.298144 
1 1 1    2    7   48 o   7.8996   0.8421   67.208   12.887   75.594   18.088   58.562   18.366   8.4932   1.0649   7.3059   1.3048 1.187376 1.684161 
1 1 1    2    7   49 o   2.9019   0.9082  -4.4202   10.827   4.6574   15.098 -14.0315   15.536   3.2758   1.3719   2.5280   1.1905 0.7478027 1.816416 
1 1 1    2    7   50 o   7.8431   0.7916   66.468   12.365   61.075   17.700   71.607   17.280   7.5001   1.1800   8.1860   1.0555 -0.6858935 1.583154 
1 1 1    2    7   51 o   3.2302   0.9263   1.7286   10.741 -16.1841   15.652   17.670   14.766   2.4370   1.1614   4.0233   1.4435 -1.586291 1.852657 
1 1 1    2    7   52 o   5.8533   0.9651   42.658   12.366   18.735   17.974   64.155   17.039   4.1150   1.5705   7.5916   1.1222 -3.476615 1.930208 
1 1 1    2    8    0 o   65.635   0.7864  4316.14  103.203  4244.27  146.609  4386.74  145.301   65.092   1.1262   66.179   1.0978 -1.086258 1.572708 
1 1 1    2    8    1 o   44.741   0.7225  1988.81   62.026  1949.97   77.110  2060.01  104.401   44.135   0.8736   45.346   1.1512 -1.210690 1.445092 
1 1 1    2    8    2 o   63.164   0.7789  3998.42   98.360  3892.34  139.798  4102.41  138.416   62.332   1.1214   63.996   1.0814 -1.663960 1.557895 
1 1 1    2    8    3 o   51.898   0.6779  2698.55   70.333  2630.59  100.114  2764.78   98.829   51.252   0.9767   52.545   0.9404 -1.293732 1.355849 
1 1 1    2    8    4 o   41.445   0.6839  1723.35   48.960  1726.09   56.485  1715.06   98.173   41.529   0.6801   41.361   1.1868 0.1681671 1.367828 
1 1 1    2    8    5 o   50.948   0.7558  2539.27   66.878  2478.10   76.897  2729.20  135.499   49.749   0.7729   52.148   1.2992 -2.398933 1.511686 
1 1 1    2    8    6 o   43.451   0.6828  1836.15   51.530  1781.51   59.177  2007.52  104.804   42.180   0.7015   44.723   1.1717 -2.542801 1.365639 
1 1 1    2    8    7 o   18.479   0.4995  326.460   15.999  311.995   18.297  373.444   32.975   17.656   0.5181   19.303   0.8542 -1.646671 0.9990278 
1 1 1    2    8    8 o   28.961   0.5591  804.986   28.106  771.394   32.184  912.924   57.691   27.757   0.5797   30.165   0.9563 -2.407877 1.118276 
1 1 1    2    8    9 o   19.880   0.5338  394.546   18.033  393.159   20.621  399.057   37.184   19.818   0.5203   19.943   0.9323 -0.1251354 1.067594 
1 1 1    2    8   10 o   39.992   0.6600  1565.00   45.612  1527.59   52.320  1683.46   93.110   39.052   0.6699   40.932   1.1374 -1.879826 1.319997 
1 1 1    2    8   11 o   21.681   0.5689  489.394   20.534  505.282   23.498  438.077   42.231   22.468   0.5229   20.894   1.0106 1.573904 1.137876 
1 1 1    2    8   12 o   51.296   0.7978  2662.68   69.917  2681.52   80.370  2604.07  141.773   51.730   0.7768   50.862   1.3937 0.8680840 1.595565 
1 1 1    2    8   13 o   56.916   0.8265  3207.34   81.291  3163.75   93.474  3342.64  164.674   56.190   0.8318   57.642   1.4284 -1.452450 1.652940 
1 1 1    2    8   14 o   61.896   0.8777  3793.13   93.958  3743.43  108.089  3946.80  190.062   61.130   0.8841   62.662   1.5166 -1.531750 1.755457 
1 1 1    2    8   15 o   7.3056   0.6190   52.340   7.9023   51.215   9.1199   55.727   15.830   7.1538   0.6374   7.4573   1.0614 -0.3034992 1.238070 
1 1 1    2    8   16 o   26.793   0.5539  690.418   25.656  664.368   29.343  774.991   52.871   25.768   0.5694   27.817   0.9503 -2.048998 1.107829 
1 1 1    2    8   17 o   53.123   0.8558  2835.03   85.233  2847.63  103.933  2809.17  148.942   53.325   0.9745   52.922   1.4072 0.4027824 1.711691 
1 1 1    2    8   18 o   43.975   0.8792  1939.50   77.273  2006.18  108.713  1871.41  109.858   44.742   1.2149   43.208   1.2713 1.533314 1.758421 
1 1 1    2    8   19 o   32.100   0.7562  1032.03   48.546  1029.51   68.213  1034.61   69.105   32.060   1.0638   32.139   1.0751 -0.7866287E-01 1.512462 
1 1 1    2    8   20 o   55.132   0.8680  3069.26   90.336  2976.11  154.843  3117.33  111.226   54.473   1.4213   55.792   0.9968 -1.319534 1.735991 
1 1 1    2    8   21 o   64.117   0.9494  4073.72  115.886  4284.65  199.116  3965.68  142.508   65.329   1.5240   62.905   1.1327 2.423386 1.898820 
1 1 1    2    8   22 o   45.658   0.8898  2089.90   81.226  2071.23  113.296  2109.64  116.512   45.450   1.2464   45.867   1.2701 -0.4171638 1.779521 
1 1 1    2    8   23 o   33.618   0.6932  1155.29   43.245  1197.17   52.708  1069.05   75.641   34.581   0.7621   32.655   1.1582 1.926361 1.386437 
1 1 1    2    8   24 o   44.083   0.7849  1984.25   64.265  2049.39   78.322  1850.02  112.426   45.233   0.8658   42.932   1.3094 2.301510 1.569702 
1 1 1    2    8   25 o   85.945   1.2360  7488.94  199.787  7583.97  244.980  7300.21  345.221   86.876   1.4099   85.015   2.0304 1.860832 2.471909 
1 1 1    2    8   26 o   46.628   0.7927  2219.30   69.412  2297.66   85.496  2067.79  118.891   47.884   0.8927   45.371   1.3102 2.512814 1.585440 
1 1 1    2    8   27 o   18.603   0.6136  338.941   21.991  318.788   27.271  376.415   37.187   17.836   0.7645   19.370   0.9599 -1.533558 1.227149 
1 1 1    2    8   28 o   45.963   0.6363  2119.63   58.493  2120.36   82.680  2118.91   82.762   45.971   0.8993   45.955   0.9005 0.1597214E-01 1.272596 
1 1 1    2    8   29 o   37.242   0.5711  1391.33   42.536  1396.89   60.262  1385.82   60.048   37.316   0.8075   37.167   0.8078 0.1482048 1.142167 
1 1 1    2    8   30 o   19.309   0.5146  374.312   19.852  354.989   28.132  393.478   28.018   18.811   0.7478   19.807   0.7073 -0.9969044 1.029247 
1 1 1    2    8   31 o   30.652   0.5361  943.375   32.852  917.306   46.500  969.354   46.421   30.228   0.7692   31.077   0.7469 -0.8492126 1.072114 
1 1 1    2    8   32 o   4.3124   1.0527   17.135   11.030   17.409   15.614   16.863   15.584   4.3336   1.4899   4.2912   1.4877 0.4240990E-01 2.105459 
1 1 1    2    8   33 o   8.4940   0.8126   77.518   12.495   46.218   17.797  107.946   17.547   6.6278   1.3871   10.360   0.8469 -3.732274 1.625183 
1 1 1    2    8   34 o   13.354   0.5693  179.696   15.167  190.280   21.173  168.540   21.738   13.762   0.7692   12.946   0.8395 0.8157454 1.138652 
1 1 1    2    8   35 o   25.676   0.5209  662.787   26.739  645.084   37.851  680.423   37.779   25.332   0.7471   26.020   0.7260 -0.6884212 1.041721 
1 1 1    2    8   36 o   19.736   0.5169  391.636   20.400  400.911   29.004  382.556   28.697   19.968   0.7263   19.505   0.7356 0.4638290 1.033738 
1 1 1    2    8   37 o   11.985   0.6167  145.150   14.748  136.611   21.107  153.298   20.617   11.636   0.9070   12.334   0.8358 -0.6985350 1.233347 
1 1 1    2    8   38 o   19.344   0.6680  386.330   23.924  355.267   41.886  401.371   29.147   18.715   1.1191   19.973   0.7296 -1.258791 1.335938 
1 1 1    2    8   39 o   11.561   0.8359  138.791   17.639  128.822   31.725  143.251   21.221   11.212   1.4148   11.910   0.8909 -0.6983814 1.671878 
1 1 1    2    8   40 o   21.225   0.6652  462.211   26.288  437.790   45.917  474.118   32.064   20.754   1.1062   21.695   0.7390 -0.9409695 1.330320 
1 1 1    2    8   41 o   18.383   0.6682  348.468   23.107  324.526   39.384  361.036   28.534   17.847   1.1034   18.918   0.7542 -1.070566 1.336480 
1 1 1    2    8   42 o   35.293   0.7038  1272.80   46.983  1246.72   80.277  1286.38   57.944   34.919   1.1495   35.667   0.8123 -0.7474632 1.407503 
1 1 1    2    8   43 o   13.567   0.8111  203.394   19.568  227.516   23.809  153.184   34.350   14.992   0.7941   12.142   1.4145 2.849916 1.622187 
1 1 1    2    8   44 o   7.5240   1.1178   61.553   15.686   62.600   19.183   59.441   27.247   7.7710   1.2343   7.2770   1.8639 0.4940124 2.235527 
1 1 1    2    8   45 o   14.223   0.8463  206.276   24.074  206.276   24.074   0.0000   0.0000   14.223   0.8463  ?   ?       ?      ? 
1 1 1    2    8   46 o   9.7769   0.8660   97.708   16.311   91.315   20.229  109.590   27.578   9.3819   1.0781   10.172   1.3556 -0.7899561 1.732047 
1 1 1    2    8   47 o   8.4192   0.9409   70.400   14.908   55.066   18.251  101.141   25.842   7.0937   1.3354   9.7447   1.3259 -2.650919 1.881876 
1 1 1    2    8   48 o   6.4029   0.9597   45.702   11.912   42.243   16.658   49.321   17.040   6.1349   1.3898   6.6710   1.3239 -0.5361729 1.919490 
1 1 1    2    8   49 o   8.6847   0.7595   81.705   12.917   66.490   18.798   95.315   17.779   7.8397   1.1989   9.5298   0.9328 -1.690046 1.519061 
1 1 1    2    8   50 o   3.8197   0.9467   7.7710   11.241   31.012   15.947 -15.1843   15.849   5.1330   1.4751   2.5064   1.1869 2.626581 1.893348 
1 1 1    2    8   51 f   6.9319   0.9471   55.856   12.645   56.597   18.298   55.178   17.494   6.9597   1.3633   6.9040   1.3150 0.5566359E-01 1.894156 
1 1 1    2    8   52 o   3.1915   0.9685   3.4297   11.427  -4.9782   17.237   10.021   15.262   2.9111   1.3294   3.4720   1.4087 -0.5608573 1.936967 
1 1 1    2    9    0 o   25.807   0.4512  666.666   23.273  663.466   33.477  669.659   32.376   25.746   0.6501   25.867   0.6258 -0.1207180 0.9023988 
1 1 1    2    9    1 o   13.164   0.3576  171.818   9.3412  161.607   12.331  185.572   14.310   12.709   0.4851   13.618   0.5254 -0.9091797 0.7151039 
1 1 1    2    9    2 o   58.851   0.8338  3465.78   85.964  3456.07   99.799  3493.68  169.229   58.738   0.8495   58.964   1.4350 -0.2256889 1.667623 
1 1 1    2    9    3 o   30.772   0.5783  951.620   31.071  954.844   36.060  942.325   61.222   30.887   0.5838   30.657   0.9985 0.2294788 1.156609 
1 1 1    2    9    4 o   20.413   0.5240  420.149   18.398  422.887   21.210  411.828   36.976   20.556   0.5159   20.269   0.9121 0.2872162 1.047904 
1 1 1    2    9    5 o   21.075   0.5430  451.793   19.420  458.023   22.290  432.166   39.560   21.392   0.5210   20.758   0.9529 0.6337280 1.086003 
1 1 1    2    9    6 o   28.743   0.5924  834.861   28.895  840.872   33.110  815.658   59.181   28.981   0.5712   28.505   1.0381 0.4757462 1.184862 
1 1 1    2    9    7 o   37.185   0.6494  1375.05   41.391  1363.79   47.465  1410.79   84.566   36.900   0.6432   37.470   1.1285 -0.5692329 1.298873 
1 1 1    2    9    8 f   33.597   0.6134  1114.66   35.394  1098.54   40.566  1166.07   72.436   33.120   0.6124   34.074   1.0629 -0.9534225 1.226727 
1 1 1    2    9    9 o   44.425   0.7186  1970.52   54.734  1960.86   62.826  2000.94  111.486   44.242   0.7100   44.608   1.2496 -0.3659859 1.437254 
1 1 1    2    9   10 o   47.776   0.7285  2233.04   60.224  2178.12   69.118  2406.21  122.730   46.627   0.7412   48.924   1.2543 -2.296597 1.456919 
1 1 1    2    9   11 o   68.303   0.9642  4678.30  113.352  4662.57  130.427  4726.86  229.148   68.177   0.9565   68.428   1.6744 -0.2505569 1.928337 
1 1 1    2    9   12 o   16.031   0.5104  248.740   14.099  240.826   16.120  274.496   29.082   15.513   0.5196   16.549   0.8786 -1.036947 1.020766 
1 1 1    2    9   13 o   29.949   0.5771  872.376   29.863  848.112   34.218  949.918   61.171   29.111   0.5877   30.787   0.9935 -1.675493 1.154291 
1 1 1    2    9   14 o   79.890   1.0904  6394.17  150.192  6378.05  172.976  6443.56  302.762   79.775   1.0841   80.005   1.8921 -0.2295837 2.180735 
1 1 1    2    9   15 o   46.654   0.7491  2196.68   59.611  2211.42   68.455  2150.42  121.254   47.004   0.7282   46.304   1.3093 0.7000809 1.498182 
1 1 1    2    9   16 o   63.635   0.9131  4048.80   99.975  4038.18  115.007  4081.66  202.258   63.506   0.9055   63.763   1.5860 -0.2570610 1.826288 
1 1 1    2    9   17 o   59.337   0.9229  3533.09  102.751  3539.54  125.316  3519.85  179.487   59.446   1.0540   59.229   1.5152 0.2168159 1.845762 
1 1 1    2    9   18 o   45.968   0.7727  2102.18   66.809  2074.60   81.369  2159.25  117.036   45.521   0.8937   46.414   1.2608 -0.8927956 1.545426 
1 1 1    2    9   19 o   92.776   1.5222  8664.89  282.415  8790.57  398.487  8538.06  400.309   93.458   2.1319   92.094   2.1734 1.363594 3.044436 
1 1 1    2    9   20 o   12.033   0.6050  140.562   13.844  159.008   24.208  131.597   16.876   12.600   0.9606   11.466   0.7359 1.133832 1.210087 
1 1 1    2    9   21 o   41.727   0.7317  1759.92   57.715  1696.08   98.499  1793.30   71.222   41.132   1.1974   42.321   0.8414 -1.189285 1.463452 
1 1 1    2    9   22 o   41.683   0.7183  1719.01   57.005  1810.40   97.968  1672.23   70.092   42.499   1.1526   40.866   0.8576 1.632668 1.436632 
1 1 1    2    9   23 f   34.157   0.6979  1193.79   44.137  1237.62   53.703  1102.56   77.478   35.158   0.7637   33.157   1.1684 2.001251 1.395842 
1 1 1    2    9   24 o   35.148   0.7092  1265.14   46.251  1314.33   56.411  1164.26   80.786   36.229   0.7785   34.067   1.1857 2.161892 1.418457 
1 1 1    2    9   25 o   24.193   0.6371  594.587   28.919  610.667   35.503  562.883   49.851   24.695   0.7188   23.692   1.0521 1.003775 1.274198 
1 1 1    2    9   26 o   45.753   0.7848  2133.95   67.445  2201.40   83.000  2002.85  115.717   46.864   0.8855   44.642   1.2961 2.222546 1.569691 
1 1 1    2    9   27 o   55.074   0.8733  3067.37   90.718  3100.85  111.487  3001.75  156.070   55.576   1.0030   54.571   1.4300 1.005215 1.746659 
1 1 1    2    9   28 o   25.787   0.6250  668.783   30.569  672.094   37.723  662.450   52.172   25.894   0.7284   25.680   1.0158 0.2147980 1.249991 
1 1 1    2    9   29 o   28.363   0.5213  807.123   29.557  784.387   41.943  829.552   41.658   27.965   0.7499   28.761   0.7242 -0.7967625 1.042515 
1 1 1    2    9   30 o   17.931   0.5206  322.637   18.662  333.188   26.452  312.182   26.332   18.224   0.7258   17.638   0.7464 0.5854607 1.041102 
1 1 1    2    9   31 f   18.067   0.5195  327.593   18.772  329.416   26.529  325.765   26.566   18.117   0.7322   18.016   0.7373 0.1011314 1.039058 
1 1 1    2    9   32 o   25.418   0.5187  649.155   26.328  608.229   37.226  690.113   37.241   24.613   0.7562   26.223   0.7101 -1.610701 1.037352 
1 1 1    2    9   33 o   24.157   0.5197  586.801   25.069  627.057   35.506  546.780   35.402   24.988   0.7105   23.327   0.7588 1.661209 1.039492 
1 1 1    2    9   34 o   11.352   0.6138  129.577   13.922  137.740   19.921  121.785   19.465   11.703   0.8511   11.002   0.8846 0.7011747 1.227574 
1 1 1    2    9   35 o   26.886   0.5258  726.889   28.271  715.815   39.921  738.029   40.041   26.680   0.7482   27.092   0.7390 -0.4126625 1.051576 
1 1 1    2    9   36 o   7.4199   0.8478   56.767   12.217   65.085   17.517   48.888   17.048   8.0166   1.0926   6.8232   1.2967 1.193412 1.695635 
1 1 1    2    9   37 f   33.197   0.5567  1110.22   36.928  1054.45   52.165  1166.25   52.285   32.355   0.8061   34.039   0.7680 -1.683430 1.113412 
1 1 1    2    9   38 o   10.600   0.8282  109.949   16.158  124.954   30.100  103.874   19.152   11.060   1.3608   10.139   0.9444 0.9203682 1.656433 
1 1 1    2    9   39 o   27.024   0.6593  731.040   33.396  760.146   59.009  717.324   40.508   27.364   1.0782   26.683   0.7591 0.6814156 1.318593 
1 1 1    2    9   40 o   12.482   0.8743  157.470   21.827   0.0000   0.0000  157.470   21.827  ?   ?    12.482   0.8743      ?      ? 
1 1 1    2    9   41 o   19.916   0.6607  410.448   24.708  376.641   42.081  428.237   30.524   19.227   1.0943   20.605   0.7407 -1.378332 1.321443 
1 1 1    2    9   42 o   31.464   0.6752  1009.88   40.214  993.407   68.698  1018.47   49.600   31.186   1.1014   31.743   0.7813 -0.5570335 1.350395 
1 1 1    2    9   43 f   7.3504   1.1224   60.663   15.396   66.024   18.767   49.629   26.925   8.0098   1.1715   6.6909   1.9149 1.318929 2.244847 
1 1 1    2    9   44 o   7.3879   1.0703   51.176   15.325   29.299   18.718   95.652   26.689   5.2256   1.6217   9.5501   1.3973 -4.324477 2.140625 
1 1 1    2    9   45 o   3.7190   1.1180   2.0634   13.858  -1.4657   17.073   8.8780   23.725   3.2267   1.4068   4.2112   1.7379 -0.9845288 2.235945 
1 1 1    2    9   46 o   8.0490   1.0716   80.009   15.345   97.004   18.900   47.143   26.283   9.6970   0.9745   6.4010   1.9089 3.296050 2.143233 
1 1 1    2    9   47 o   8.1514   1.0006   73.145   14.924   74.394   18.359   70.710   25.625   8.4328   1.0886   7.8699   1.6792 0.5629196 2.001189 
1 1 1    2    9   48 o   8.5404   0.7892   78.145   13.221   61.720   18.740   94.425   18.656   7.5819   1.2358   9.4989   0.9820 -1.916943 1.578495 
1 1 1    2    9   49 o   4.8816   1.0648   27.230   11.694   34.704   16.655   19.964   16.424   5.4519   1.4866   4.3112   1.5249 1.140721 2.129601 
1 1 1    2    9   50 o   6.5777   0.9592   49.658   12.195   58.389   17.929   42.139   16.637   7.1607   1.2998   5.9947   1.4111 1.165996 1.918462 
1 1 1    2    9   51 o   8.6819   0.7799   82.422   13.495   92.349   19.720   73.679   18.507   9.1926   1.0726   8.1712   1.1325 1.021361 1.559810 
1 1 1    2   10    0 o   19.874   0.4513  394.801   16.342  393.825   19.439  397.154   30.181   19.837   0.4900   19.910   0.7580 -0.7267189E-01 0.9025244 
1 1 1    2   10    1 o   8.7259   0.4106   73.351   6.7245   68.402   8.0826   84.480   12.120   8.2673   0.4888   9.1846   0.6598 -0.9173203 0.8211576 
1 1 1    2   10    2 o   42.723   0.6419  1776.22   49.100  1712.66   57.281  1952.29   95.336   41.350   0.6926   44.096   1.0810 -2.745754 1.283867 
1 1 1    2   10    3 o   5.5495   0.4744   28.524   4.9015   24.991   5.8029   37.322   9.1571   4.9960   0.5807   6.1030   0.7502 -1.106977 0.9487266 
1 1 1    2   10    4 f   5.3587   0.5247   28.103   5.0477   27.289   5.9077   30.302   9.7148   5.2208   0.5658   5.4967   0.8837 -0.2758703 1.049304 
1 1 1    2   10    5 o   31.818   0.5828  987.487   32.408  959.747   37.353  1071.95   65.179   30.958   0.6033   32.678   0.9973 -1.719976 1.165561 
1 1 1    2   10    6 o   22.463   0.5402  502.260   20.729  499.095   23.744  512.401   42.504   22.328   0.5317   22.598   0.9404 -0.2696495 1.080333 
1 1 1    2   10    7 o   17.307   0.4947  285.771   14.868  272.371   17.011  329.134   30.601   16.496   0.5156   18.119   0.8444 -1.622953 0.9894177 
1 1 1    2   10    8 o   31.951   0.6001  1005.24   32.912  988.552   37.690  1058.84   67.538   31.422   0.5997   32.480   1.0397 -1.058159 1.200257 
1 1 1    2   10    9 o   48.575   0.7314  2297.57   61.696  2229.50   70.853  2511.03  125.470   47.172   0.7510   49.977   1.2553 -2.804398 1.462787 
1 1 1    2   10   10 o   56.129   0.8247  3124.88   79.797  3087.06   91.681  3243.02  162.059   55.500   0.8260   56.759   1.4276 -1.259556 1.649319 
1 1 1    2   10   11 o   48.310   0.7429  2301.04   61.834  2263.57   70.948  2419.44  126.110   47.541   0.7462   49.079   1.2848 -1.537827 1.485718 
1 1 1    2   10   12 o   52.047   0.7581  2622.23   68.642  2531.86   78.814  2906.09  139.687   50.284   0.7837   53.810   1.2980 -3.525818 1.516204 
1 1 1    2   10   13 o   26.093   0.6000  707.616   26.070  730.050   29.830  635.072   53.642   27.012   0.5522   25.174   1.0654 1.837448 1.200000 
1 1 1    2   10   14 o   68.657   0.9757  4738.44  115.068  4747.29  132.421  4711.17  232.509   68.846   0.9617   68.468   1.6979 0.3775711 1.951380 
1 1 1    2   10   15 o   69.859   0.9823  4889.19  118.076  4883.60  135.891  4906.44  238.550   69.831   0.9730   69.887   1.7067 -0.5609894E-01 1.964554 
1 1 1    2   10   16 o   38.020   0.6764  1467.39   43.553  1485.43   49.924  1409.91   89.100   38.529   0.6479   37.510   1.1877 1.019432 1.352894 
1 1 1    2   10   17 o   34.540   0.6677  1183.41   43.274  1162.89   52.531  1226.73   76.334   34.086   0.7706   34.994   1.0907 -0.9079132 1.335413 
1 1 1    2   10   18 o   63.461   0.9525  3993.29  114.067  3907.04  139.117  4170.22  199.257   62.452   1.1138   64.469   1.5454 -2.017258 1.904913 
1 1 1    2   10   19 o   87.740   1.4525  7751.15  254.842  7875.48  359.379  7625.39  361.433   88.454   2.0314   87.026   2.0766 1.428513 2.904988 
1 1 1    2   10   20 o   41.148   0.7124  1685.00   55.902  1732.95   95.213  1659.78   69.057   41.581   1.1449   40.715   0.8481 0.8664322 1.424786 
1 1 1    2   10   21 o   67.629   0.9985  4569.87  128.117  4651.24  220.021  4528.13  157.589   68.047   1.6167   67.212   1.1723 0.8350983 1.997006 
1 1 1    2   10   22 o   13.941   0.6458  193.088   16.504  198.658   30.335  190.746   19.670   14.078   1.0774   13.804   0.7125 0.2741108 1.291665 
1 1 1    2   10   23 o   17.190   0.6343  305.423   20.155  322.636   24.633  270.557   35.057   17.953   0.6861   16.428   1.0670 1.524727 1.268524 
1 1 1    2   10   24 o   8.8067   0.8152   77.305   14.204   74.522   18.618   81.181   21.971   8.6201   1.0799   8.9933   1.2215 -0.3732586 1.630434 
1 1 1    2   10   25 o   21.161   0.6543  466.764   25.744  503.737   31.842  396.993   43.742   22.429   0.7098   19.893   1.0995 2.536354 1.308700 
1 1 1    2   10   26 o   29.142   0.6526  876.208   35.707  929.416   44.307  777.619   60.311   30.457   0.7274   27.826   1.0837 2.630714 1.305170 
1 1 1    2   10   27 o   21.655   0.6006  474.006   24.982  483.921   31.423  456.973   41.187   21.975   0.7150   21.336   0.9652 0.6390781 1.201161 
1 1 1    2   10   28 o   7.0279   1.0185   53.061   13.526   58.997   17.045   42.964   22.230   7.6578   1.1129   6.3980   1.7060 1.259787 2.036916 
1 1 1    2   10   29 o   23.545   0.5056  555.962   23.804  558.189   34.000  553.820   33.338   23.590   0.7206   23.499   0.7093 0.9139633E-01 1.011181 
1 1 1    2   10   30 f   8.7016   0.6944   76.239   12.078   74.444   17.221   77.977   16.944   8.5996   1.0013   8.8035   0.9623 -0.2038746 1.388770 
1 1 1    2   10   31 o   18.971   0.5166  361.189   19.602  360.124   27.842  362.236   27.602   18.943   0.7349   19.000   0.7264 -0.5625725E-01 1.033289 
1 1 1    2   10   32 o   11.393   0.6125  130.516   13.940  131.555   20.265  129.582   19.205   11.435   0.8861   11.352   0.8459 0.8303165E-01 1.225049 
1 1 1    2   10   33 o   53.912   0.7082  2930.10   76.366  2921.73  107.820  2938.53  108.177   53.835   1.0014   53.990   1.0018 -0.1544113 1.416496 
1 1 1    2   10   34 o   18.917   0.5177  359.709   19.580  348.845   27.767  370.452   27.613   18.631   0.7452   19.203   0.7190 -0.5716248 1.035495 
1 1 1    2   10   35 o   36.426   0.5733  1335.82   41.764  1346.40   58.969  1325.16   59.159   36.572   0.8062   36.280   0.8153 0.2923241 1.146606 
1 1 1    2   10   36 o   15.573   0.5413  244.154   16.851  250.824   23.747  237.391   23.914   15.789   0.7520   15.357   0.7786 0.4319792 1.082502 
1 1 1    2   10   37 o   14.645   0.7538  230.588   19.591  186.744   35.467  249.839   23.502   13.534   1.3103   15.757   0.7458 -2.222446 1.507648 
1 1 1    2   10   38 o   33.343   0.6854  1113.41   43.095  1156.89   75.246  1092.18   52.571   33.763   1.1143   32.923   0.7984 0.8399849 1.370838 
1 1 1    2   10   39 o   7.3887   1.0648   47.061   15.040   97.911   27.635   25.660   17.928   9.7661   1.4148   5.0112   1.5917 4.754879 2.129584 
1 1 1    2   10   40 o   14.650   0.7025  218.798   19.566  214.490   33.098  221.112   24.258   14.505   1.1409   14.796   0.8198 -0.2908134 1.404908 
1 1 1    2   10   41 o   17.433   0.6804  318.356   22.005  280.542   37.879  337.617   27.034   16.574   1.1427   18.293   0.7389 -1.719255 1.360823 
1 1 1    2   10   42 o   11.756   0.7970  145.718   17.449  128.837   29.808  154.519   21.522   11.168   1.3345   12.344   0.8717 -1.175863 1.593988 
1 1 1    2   10   43 o   18.250   0.6826  333.468   23.222  322.121   27.943  358.803   41.754   17.823   0.7839   18.677   1.1178 -0.8540401 1.365281 
1 1 1    2   10   44 o   7.5609   1.0632   54.571   15.359   34.592   18.775   94.995   26.707   5.6158   1.5962   9.5061   1.4047 -3.890322 2.126313 
1 1 1    2   10   45 o   5.2972   1.1182   32.412   14.964   48.311   18.054  -2.4799   26.746   6.6403   1.4034   3.9541   1.7413 2.686200 2.236404 
1 1 1    2   10   46 o   3.7576   1.1061   4.7107   13.334   0.2140   16.686   12.658   22.182   3.2510   1.4041   4.2641   1.7094 -1.013067 2.212130 
1 1 1    2   10   47 o   6.6451   1.0946   50.130   13.916   50.387   17.499   49.687   22.952   6.7534   1.3429   6.5368   1.7290 0.2166305 2.189231 
1 1 1    2   10   48 o   6.2651   1.0956   48.012   13.942   55.897   17.226   33.042   23.736   7.2068   1.1951   5.3234   1.8366 1.883347 2.191187 
1 1 1    2   10   49 o   3.2329   0.9605   3.7270   10.710   9.0364   15.017  -1.7679   15.277   3.5079   1.4064   2.9579   1.3086 0.5499701 1.921051 
1 1 1    2   10   50 o   2.9985   0.9415  -1.4610   11.217   0.0792   16.817  -2.6953   15.055   3.1337   1.3803   2.8633   1.2809 0.2703269 1.883054 
1 1 1    2   10   51 o   5.9290   1.0470   43.731   13.075   61.437   18.528   26.165   18.455   7.2356   1.3294   4.6224   1.6180 2.613145 2.094070 
1 1 1    2   11    0 o   26.830   0.5018  721.304   24.280  721.386   28.694  721.097   45.559   26.844   0.5345   26.816   0.8495 0.2794456E-01 1.003627 
1 1 1    2   11    1 o   24.591   0.4971  615.538   21.949  628.375   26.009  583.772   40.915   25.054   0.5190   24.128   0.8479 0.9264679 0.9941294 
1 1 1    2   11    2 o   6.6527   0.4360   42.881   5.4508   40.344   6.5686   48.491   9.7680   6.3484   0.5173   6.9570   0.7020 -0.6085577 0.8720583 
1 1 1    2   11    3 o   22.095   0.4832  476.345   19.263  460.484   22.596  518.530   36.852   21.448   0.5268   22.743   0.8102 -1.295433 0.9663638 
1 1 1    2   11    4 o   25.501   0.5088  619.474   23.262  582.810   27.033  724.084   45.662   24.128   0.5602   26.874   0.8496 -2.745842 1.017653 
1 1 1    2   11    5 o   59.539   0.8548  3529.93   88.474  3496.71  102.142  3629.72  177.048   59.057   0.8648   60.022   1.4749 -0.9651375 1.709697 
1 1 1    2   11    6 o   9.4495   0.4841   84.071   8.0769   78.606   9.2915  100.968   16.339   8.8619   0.5242   10.037   0.8139 -1.175200 0.9681573 
1 1 1    2   11    7 o   26.771   0.5657  709.064   25.933  700.675   29.697  736.007   53.221   26.456   0.5613   27.085   0.9825 -0.6289940 1.131488 
1 1 1    2   11    8 o   24.168   0.5713  595.735   23.223  604.851   26.563  566.170   47.836   24.582   0.5403   23.754   1.0069 0.8274975 1.142691 
1 1 1    2   11    9 o   41.495   0.6730  1685.83   48.210  1647.68   55.286  1806.94   98.497   40.564   0.6815   42.426   1.1608 -1.861214 1.346069 
1 1 1    2   11   10 o   47.394   0.7511  2250.82   60.898  2249.51   69.902  2254.95  124.045   47.398   0.7374   47.390   1.3088 0.8651733E-02 1.502213 
1 1 1    2   11   11 o   66.927   0.9417  4458.94  108.651  4424.13  124.957  4566.84  219.971   66.455   0.9402   67.399   1.6319 -0.9435501 1.883312 
1 1 1    2   11   12 o   50.586   0.7669  2531.19   66.761  2500.00   76.622  2629.53  136.036   49.974   0.7666   51.198   1.3285 -1.224525 1.533845 
1 1 1    2   11   13 o   84.824   1.1439  7200.42  167.362  7174.60  192.732  7279.57  337.472   84.610   1.1389   85.037   1.9843 -0.4272003 2.287896 
1 1 1    2   11   14 o   43.331   0.7035  1865.28   52.274  1851.14   59.962  1910.06  106.702   43.009   0.6971   43.654   1.2221 -0.6453056 1.406965 
1 1 1    2   11   15 o   26.383   0.5938  710.586   26.356  722.776   30.162  671.228   54.198   26.878   0.5611   25.887   1.0468 0.9909935 1.187693 
1 1 1    2   11   16 o   99.689   1.4129 10041.14  264.371 10129.14  323.181  9863.15  459.634  100.454   1.6086   98.924   2.3232 1.529686 2.825717 
1 1 1    2   11   17 o   43.278   0.7545  1874.69   61.160  1872.35   74.409  1879.57  107.382   43.248   0.8603   43.307   1.2398 -0.5911636E-01 1.508996 
1 1 1    2   11   18 o   44.298   0.7583  1952.19   63.098  1926.64   76.751  2005.48  110.831   43.867   0.8748   44.729   1.2389 -0.8616180 1.516647 
1 1 1    2   11   19 o   69.529   1.1903  4856.92  165.496  4792.65  231.626  4923.93  236.546   69.061   1.6770   69.998   1.6897 -0.9368744 2.380583 
1 1 1    2   11   20 f   43.324   0.7425  1891.79   60.946  1844.92  103.859  1916.42   75.268   42.898   1.2105   43.749   0.8602 -0.8506012 1.485040 
1 1 1    2   11   21 o   51.816   0.8209  2670.51   80.910  2760.92  138.720  2623.89   99.609   52.456   1.3223   51.177   0.9732 1.278854 1.641774 
1 1 1    2   11   22 o   63.374   0.7860  4026.92   99.612  3966.12  140.445  4088.46  141.304   62.892   1.1166   63.856   1.1064 -0.9641495 1.571904 
1 1 1    2   11   23 o   28.931   0.6158  804.745   33.880  737.158   41.172  946.521   59.630   27.132   0.7587   30.731   0.9702 -3.598951 1.231651 
1 1 1    2   11   24 f   13.520   0.6856  188.878   17.580  203.463   22.151  164.059   28.895   14.253   0.7771   12.788   1.1298 1.465426 1.371253 
1 1 1    2   11   25 o   39.984   0.7553  1642.00   55.913  1709.26   68.125  1503.20   97.868   41.297   0.8248   38.670   1.2654 2.627369 1.510507 
1 1 1    2   11   26 o   17.782   0.6255  327.415   21.209  357.371   27.020  279.333   34.233   18.885   0.7154   16.678   1.0263 2.206635 1.250992 
1 1 1    2   11   27 o   25.484   0.6260  665.716   30.237  699.166   37.756  605.903   50.489   26.411   0.7148   24.556   1.0280 1.854895 1.252092 
1 1 1    2   11   28 o   42.770   0.7296  1806.11   59.493  1732.54   73.077  1950.71  102.450   41.536   0.8797   44.004   1.1641 -2.467831 1.459105 
1 1 1    2   11   29 f   23.932   0.5116  574.403   24.478  594.977   34.970  554.637   34.275   24.353   0.7180   23.512   0.7289 0.8412380 1.023117 
1 1 1    2   11   30 o   19.836   0.5102  394.271   20.217  423.043   29.147  367.594   28.066   20.533   0.7098   19.138   0.7332 1.395107 1.020483 
1 1 1    2   11   31 o   8.1114   0.9868   72.876   14.387   83.741   17.976   53.511   23.999   9.1197   0.9856   7.1032   1.7099 2.016527 1.973569 
1 1 1    2   11   32 o   3.6886   1.0046   8.5352   10.655   13.924   15.162   3.2774   14.977   4.0415   1.4611   3.3358   1.3791 0.7056413 2.009140 
1 1 1    2   11   33 o   11.015   0.7836  130.522   15.907  148.792   19.953   98.660   26.350   12.166   0.8200   9.8642   1.3356 2.301848 1.567252 
1 1 1    2   11   34 o   40.399   0.5998  1644.10   48.441  1585.88   68.314  1702.97   68.700   39.676   0.8609   41.123   0.8353 -1.447529 1.199531 
1 1 1    2   11   35 o   18.840   0.5217  357.403   19.630  337.853   27.865  376.663   27.658   18.325   0.7603   19.356   0.7145 -1.030807 1.043342 
1 1 1    2   11   36 o   46.846   0.6517  2216.20   61.019  2297.52   86.144  2134.30   86.444   47.717   0.9026   45.974   0.9401 1.743671 1.303314 
1 1 1    2   11   37 o   27.644   0.6823  791.205   34.845  721.575   61.108  824.754   42.417   26.660   1.1461   28.628   0.7408 -1.967552 1.364664 
1 1 1    2   11   38 o   5.4318   1.2272   27.747   13.882   37.587   26.292   23.943   16.346   6.0264   1.9289   4.8371   1.5178 1.189364 2.454459 
1 1 1    2   11   39 o   9.4535   0.9550   96.008   15.895   84.634   28.335  101.230   19.200   8.9080   1.6512   9.9989   0.9601 -1.090880 1.910089 
1 1 1    2   11   40 o   27.088   0.6475  742.028   33.315  747.682   56.887  739.077   41.100   27.112   1.0491   27.065   0.7593 0.4754257E-01 1.295048 
1 1 1    2   11   41 o   7.2389   1.0649   57.568   14.529   48.112   24.281   62.841   18.133   6.6402   1.7884   7.8375   1.1568 -1.197293 2.129898 
1 1 1    2   11   42 o   9.0114   0.7567   83.053   13.635   85.084   19.341   81.046   19.224   9.1228   1.0600   8.9000   1.0800 0.2228193 1.513301 
1 1 1    2   11   43 o   5.4259   1.1048   31.982   12.640   32.864   18.055   31.135   17.702   5.4936   1.5667   5.3581   1.5583 0.1354785 2.209683 
1 1 1    2   11   44 o   5.9378   1.0839   42.426   14.696   58.381   17.924   9.6944   25.673   7.4940   1.1959   4.3816   1.8080 3.112467 2.167728 
1 1 1    2   11   45 o   16.629   0.6794  277.380   21.287  263.556   25.793  306.901   37.693   16.069   0.8026   17.189   1.0964 -1.120358 1.358804 
1 1 1    2   11   46 o   8.2867   0.9852   74.591   15.224   74.804   19.048   74.215   25.329   8.4530   1.1267   8.1205   1.6164 0.3324289 1.970328 
1 1 1    2   11   47 o   8.6279   0.9449   80.671   15.228   79.457   19.012   82.844   25.433   8.6866   1.0944   8.5692   1.5406 0.1174421 1.889736 
1 1 1    2   11   48 o   3.9396   1.0070   12.718   12.403   27.619   15.122 -17.9097   21.681   4.9020   1.4445   2.9773   1.4033 1.924693 2.013954 
1 1 1    2   11   49 o   4.0190   1.1554   13.507   13.721   18.004   15.397  -3.8426   30.242   4.1159   1.4742   3.9221   1.7794 0.1937268 2.310784 
1 1 1    2   11   50 o   5.0737   1.5703   31.496   17.565   31.496   17.565   0.0000   0.0000   5.0737   1.5703  ?   ?       ?      ? 
1 1 1    2   11   51 o   4.6506   1.5682   26.895   17.290   26.895   17.290   0.0000   0.0000   4.6506   1.5682  ?   ?       ?      ? 
1 1 1    2   12    0 o   44.984   0.6676  2021.16   53.317  2011.21   62.326  2048.30  102.951   44.810   0.6955   45.159   1.1399 -0.3492088 1.335271 
1 1 1    2   12    1 o   4.3354   0.5134   19.211   4.0232   19.296   4.8693   19.028   7.1423   4.3905   0.5545   4.2803   0.8641 0.1101704 1.026716 
1 1 1    2   12    2 o   9.1728   0.4235   82.538   7.2669   79.601   8.7611   89.014   13.010   8.9183   0.4912   9.4272   0.6900 -0.5088692 0.8469812 
1 1 1    2   12    3 o   46.934   0.6975  2183.98   58.055  2154.36   67.681  2266.47  112.943   46.374   0.7297   47.495   1.1890 -1.120991 1.395083 
1 1 1    2   12    4 o   47.399   0.6929  2175.33   58.481  2087.23   67.934  2427.49  114.927   45.643   0.7442   49.155   1.1690 -3.512196 1.385793 
1 1 1    2   12    5 o   28.973   0.5562  828.873   28.368  815.615   32.911  867.192   55.952   28.543   0.5765   29.403   0.9515 -0.8603363 1.112497 
1 1 1    2   12    6 o   53.314   0.7763  2789.80   72.254  2725.74   83.327  2983.92  145.053   52.156   0.7988   54.472   1.3314 -2.316551 1.552691 
1 1 1    2   12    7 o   31.906   0.6131  1026.11   33.384  1031.72   38.333  1008.49   67.922   32.105   0.5970   31.706   1.0711 0.3982048 1.226256 
1 1 1    2   12    8 o   92.323   1.2455  8582.78  198.189  8579.03  228.377  8594.21  398.860   92.455   1.2351   92.192   2.1632 0.2632065 2.490958 
1 1 1    2   12    9 o   31.458   0.6026  981.011   32.420  971.808   37.124  1010.58   66.545   31.162   0.5956   31.754   1.0478 -0.5912132 1.205295 
1 1 1    2   12   10 o   35.901   0.6351  1271.16   39.086  1253.13   44.758  1329.10   80.225   35.387   0.6324   36.416   1.1015 -1.029770 1.270135 
1 1 1    2   12   11 o   74.129   1.0187  5472.74  130.337  5431.80  149.995  5598.95  263.352   73.634   1.0185   74.624   1.7645 -0.9899826 2.037373 
1 1 1    2   12   12 o   50.903   0.8055  2646.05   69.460  2691.40   79.739  2503.37  141.430   51.854   0.7689   49.952   1.4157 1.901833 1.610992 
1 1 1    2   12   13 o  117.281   1.5621 14010.61  314.170 14162.29  362.196 13549.75  631.364  118.800   1.5244  115.763   2.7270 3.036591 3.124119 
1 1 1    2   12   14 o   40.090   0.6779  1597.89   46.466  1587.34   53.236  1631.64   95.209   39.828   0.6683   40.352   1.1797 -0.5239677 1.355870 
1 1 1    2   12   15 o   44.915   0.7249  2014.80   55.695  2009.62   63.892  2031.19  113.660   44.812   0.7129   45.017   1.2624 -0.2044830 1.449790 
1 1 1    2   12   16 o   59.836   0.9447  3630.28  105.462  3706.23  128.596  3474.25  184.308   60.831   1.0570   58.841   1.5661 1.989788 1.889456 
1 1 1    2   12   17 o   18.287   0.5903  335.707   20.107  337.370   24.379  332.169   35.558   18.361   0.6639   18.212   0.9762 0.1494160 1.180570 
1 1 1    2   12   18 o   39.774   0.8342  1585.22   66.340  1533.25   92.953  1639.17   94.710   39.109   1.1884   40.439   1.1710 -1.329685 1.668406 
1 1 1    2   12   19 o   38.649   0.8187  1500.55   63.125  1558.17   87.317  1437.47   91.365   39.432   1.1072   37.866   1.2064 1.565517 1.637454 
1 1 1    2   12   20 o   98.961   1.3712  9763.77  257.668 10178.02  444.079  9553.53  316.370  100.423   2.2110   97.500   1.6224 2.923264 2.742429 
1 1 1    2   12   21 o   41.083   0.7152  1673.08   55.976  1751.52   95.949  1632.60   68.919   41.792   1.1479   40.374   0.8535 1.417965 1.430482 
1 1 1    2   12   22 o   42.410   0.6029  1801.65   51.130  1754.84   72.056  1849.12   72.563   41.854   0.8608   42.965   0.8444 -1.111012 1.205832 
1 1 1    2   12   23 o   23.171   0.4978  537.597   23.037  576.189   32.865  500.316   32.302   23.989   0.6850   22.353   0.7225 1.636703 0.9956244 
1 1 1    2   12   24 o   22.090   0.6040  476.236   25.521  447.801   31.349  532.113   43.945   21.144   0.7413   23.036   0.9538 -1.892340 1.208031 
1 1 1    2   12   25 o   17.065   0.6106  282.443   20.177  256.513   25.086  329.950   33.956   15.997   0.7841   18.134   0.9363 -2.136760 1.221241 
1 1 1    2   12   26 o   22.477   0.7243  506.373   32.562  506.373   32.562   0.0000   0.0000   22.477   0.7243  ?   ?       ?      ? 
1 1 1    2   12   27 o   43.553   0.7672  1942.61   62.666  2012.36   77.119  1807.04  107.518   44.774   0.8612   42.333   1.2699 2.440495 1.534386 
1 1 1    2   12   28 o   30.751   0.6347  934.042   37.235  898.485   45.794  1003.41   63.965   29.922   0.7652   31.580   1.0127 -1.657681 1.269320 
1 1 1    2   12   29 o   24.944   0.5128  626.312   25.477  563.979   36.143  687.873   35.918   23.702   0.7624   26.186   0.6858 -2.483988 1.025513 
1 1 1    2   12   30 o   22.852   0.5042  523.954   23.043  528.693   32.645  519.249   32.531   22.955   0.7111   22.748   0.7150 0.2063637 1.008397 
1 1 1    2   12   31 o   15.940   0.5348  255.812   17.010  238.064   24.239  273.034   23.877   15.391   0.7874   16.489   0.7240 -1.097981 1.069675 
1 1 1    2   12   32 o   8.7750   0.7227   77.581   12.627   87.778   18.199   68.117   17.533   9.3339   0.9749   8.2162   1.0670 1.117638 1.445301 
1 1 1    2   12   33 o   24.351   0.5174  595.964   25.195  608.301   35.577  583.553   35.684   24.605   0.7230   24.097   0.7404 0.5085068 1.034856 
1 1 1    2   12   34 o   27.801   0.5248  777.253   29.181  774.891   41.142  779.644   41.396   27.759   0.7411   27.844   0.7434 -0.8453178E-01 1.049648 
1 1 1    2   12   35 o   18.569   0.5261  346.931   19.535  344.262   27.778  349.543   27.478   18.497   0.7509   18.641   0.7370 -0.1434155 1.052150 
1 1 1    2   12   36 o   10.168   0.6648  104.361   13.481  115.502   19.374   93.904   18.769   10.698   0.9055   9.6388   0.9736 1.058817 1.329636 
1 1 1    2   12   37 o   18.482   0.6512  332.099   22.583  382.352   40.702  309.750   27.144   19.427   1.0476   17.537   0.7739 1.889931 1.302415 
1 1 1    2   12   38 o   16.405   0.7240  289.638   21.453  230.496   37.487  318.440   26.161   15.028   1.2473   17.781   0.7356 -2.753335 1.448038 
1 1 1    2   12   39 o   9.5175   0.9970   91.908   18.978   0.0000   0.0000   91.908   18.978  ?   ?    9.5175   0.9970      ?      ? 
1 1 1    2   12   40 o   8.5630   1.0076   83.871   15.353   56.406   25.184  100.114   19.367   7.1959   1.7636   9.9301   0.9752 -2.734113 2.015287 
1 1 1    2   12   41 o   17.844   0.6459  322.271   22.145  326.743   36.931  319.761   27.673   17.904   1.0313   17.784   0.7780 0.1196556 1.291880 
1 1 1    2   12   42 o   3.1058   0.9545  -6.6202   11.885 -21.2349   16.917   7.6224   16.700   2.5241   1.2041   3.6874   1.4815 -1.163330 1.909078 
1 1 1    2   12   43 o   4.0746   1.0236   11.527   11.720  -3.4726   16.265   27.726   16.902   3.0721   1.3551   5.0772   1.5345 -2.005090 2.047216 
1 1 1    2   12   44 o   5.0627   1.2118   28.368   15.149   36.710   17.107  -1.9444   32.610   5.7645   1.4771   4.3609   1.9214 1.403672 2.423582 
1 1 1    2   12   45 o   15.853   0.7896  263.606   21.945  265.669   25.621  257.925   42.520   16.128   0.7943   15.577   1.3648 0.5511589 1.579102 
1 1 1    2   12   46 o   8.6611   1.0641   78.375   18.433   78.375   18.433   0.0000   0.0000   8.6611   1.0641  ?   ?       ?      ? 
1 1 1    2   12   47 o   6.0369   1.4147   41.390   16.782   41.390   16.782   0.0000   0.0000   6.0369   1.4147  ?   ?       ?      ? 
1 1 1    2   12   48 o   3.4576   1.4234   7.0773   15.867   7.0773   15.867   0.0000   0.0000   3.4576   1.4234  ?   ?       ?      ? 
1 1 1    2   12   49 o   9.5146   1.0798   97.817   20.549   97.817   20.549   0.0000   0.0000   9.5146   1.0798  ?   ?       ?      ? 
1 1 1    2   12   50 o   4.6991   1.5943   26.796   17.870   26.796   17.870   0.0000   0.0000   4.6991   1.5943  ?   ?       ?      ? 
1 1 1    2   13    0 o   21.475   0.4678  467.391   18.017  474.655   21.302  449.132   33.771   21.778   0.4891   21.171   0.7975 0.6068649 0.9355503 
1 1 1    2   13    1 o   11.799   0.4276  141.925   9.2035  145.795   11.040  133.108   16.664   12.071   0.4573   11.528   0.7228 0.5427456 0.8552824 
1 1 1    2   13    2 f   4.5404   0.4873   19.914   4.2543   18.188   5.2387   23.257   7.2906   4.2623   0.6145   4.8184   0.7565 -0.5560966 0.9746709 
1 1 1    2   13    3 o   10.783   0.4412  117.609   8.7403  119.518   10.509  113.327   15.741   10.929   0.4808   10.637   0.7399 0.2915678 0.8824003 
1 1 1    2   13    4 o   10.024   0.4434   97.341   8.2030   92.552   9.7478  108.964   15.185   9.6171   0.5068   10.431   0.7278 -0.8142271 0.8868981 
1 1 1    2   13    5 o   45.659   0.7099  2087.04   56.588  2084.14   65.597  2095.47  111.881   45.624   0.7189   45.694   1.2242 -0.7015228E-01 1.419700 
1 1 1    2   13    6 o   26.018   0.5239  647.673   24.159  615.598   27.933  742.904   48.131   24.803   0.5631   27.233   0.8837 -2.430485 1.047851 
1 1 1    2   13    7 o   82.272   1.1122  6773.26  158.499  6745.10  182.891  6858.23  317.665   82.029   1.1148   82.515   1.9249 -0.4866028 2.224402 
1 1 1    2   13    8 o   5.2956   0.6306   28.626   5.8171   28.662   6.8501   28.535   11.016   5.3517   0.6400   5.2396   1.0869 0.1120410 1.261300 
1 1 1    2   13    9 o   42.029   0.6806  1735.32   49.323  1703.37   56.581  1836.42  100.660   41.255   0.6857   42.802   1.1759 -1.546925 1.361226 
1 1 1    2   13   10 o   21.696   0.5513  474.126   20.193  476.702   23.074  465.701   41.731   21.828   0.5285   21.563   0.9676 0.2651081 1.102572 
1 1 1    2   13   11 o   48.918   0.7385  2340.43   62.450  2286.78   71.654  2509.92  127.364   47.800   0.7495   50.037   1.2727 -2.237328 1.477007 
1 1 1    2   13   12 o   17.573   0.5431  311.697   16.104  313.983   18.406  304.232   33.258   17.716   0.5195   17.431   0.9540 0.2854366 1.086268 
1 1 1    2   13   13 f   22.870   0.5833  538.828   22.237  551.901   25.402  495.956   46.001   23.488   0.5408   22.253   1.0336 1.234964 1.166527 
1 1 1    2   13   14 f   91.664   1.2324  8439.78  194.525  8441.10  224.045  8435.76  392.078   91.779   1.2206   91.550   2.1413 0.2289047 2.464776 
1 1 1    2   13   15 o   59.354   0.8726  3532.27   88.764  3533.90  101.997  3527.21  180.200   59.415   0.8583   59.292   1.5196 0.1228409 1.745249 
1 1 1    2   13   16 o   43.645   0.7724  1928.26   62.800  1964.15   76.424  1853.64  110.199   44.292   0.8627   42.997   1.2815 1.295174 1.544827 
1 1 1    2   13   17 o   61.497   1.0926  3796.99  134.363  3711.25  188.845  3884.90  191.214   60.792   1.5532   62.201   1.5371 -1.408611 2.185169 
1 1 1    2   13   18 o   35.325   0.7941  1251.52   56.059  1288.91   78.582  1212.78   79.997   35.864   1.0955   34.785   1.1499 1.078922 1.588203 
1 1 1    2   13   19 o   64.297   1.1317  4159.81  145.331  4317.93  203.014  3993.60  208.139   65.562   1.5483   63.032   1.6511 2.529854 2.263426 
1 1 1    2   13   20 o   27.805   0.6167  784.417   32.473  742.481   54.939  806.937   40.259   27.219   1.0092   28.391   0.7090 -1.172676 1.233375 
1 1 1    2   13   21 o   77.490   1.1093  5963.48  163.588  6282.90  281.330  5800.31  201.077   78.975   1.7811   76.006   1.3228 2.969040 2.218603 
1 1 1    2   13   22 o   28.025   0.5143  786.465   28.828  785.130   40.811  787.794   40.727   28.001   0.7287   28.049   0.7260 -0.4761696E-01 1.028655 
1 1 1    2   13   23 o   35.358   0.5571  1252.44   39.395  1241.82   55.782  1263.02   55.645   35.208   0.7922   35.508   0.7836 -0.2999802 1.114226 
1 1 1    2   13   24 o   16.466   0.6473  278.889   20.249  296.470   25.451  248.570   33.424   17.200   0.7399   15.732   1.0623 1.467999 1.294523 
1 1 1    2   13   25 o   18.511   0.6371  350.710   22.184  365.425   27.422  322.839   37.738   19.096   0.7180   17.926   1.0526 1.169315 1.274172 
1 1 1    2   13   26 o   37.054   0.7204  1397.72   49.656  1429.77   60.436  1331.13   87.110   37.753   0.8004   36.356   1.1980 1.396473 1.440799 
1 1 1    2   13   27 o   8.5164   0.7571   72.731   12.838   70.218   17.242   75.857   19.232   8.3539   1.0320   8.6788   1.1080 -0.3249483 1.514100 
1 1 1    2   13   28 o   29.515   0.6725  919.462   36.726  1009.01   45.525  752.574   62.149   31.712   0.7178   27.318   1.1375 4.393766 1.345060 
1 1 1    2   13   29 o   19.583   0.5971  376.389   22.494  354.617   27.849  417.255   38.154   18.797   0.7408   20.368   0.9366 -1.570797 1.194130 
1 1 1    2   13   30 o   38.283   0.5809  1473.03   44.469  1443.93   62.760  1502.38   63.018   37.902   0.8279   38.665   0.8149 -0.7625160 1.161707 
1 1 1    2   13   31 f   30.472   0.5371  933.130   32.714  894.639   46.069  972.281   46.462   29.836   0.7720   31.109   0.7468 -1.272730 1.074106 
1 1 1    2   13   32 o   26.041   0.5186  681.305   27.000  657.694   38.181  704.925   38.187   25.588   0.7461   26.495   0.7207 -0.9068108 1.037290 
1 1 1    2   13   33 o   16.211   0.5389  265.299   17.393  237.764   24.712  292.328   24.484   15.370   0.8039   17.053   0.7179 -1.683781 1.077794 
1 1 1    2   13   34 o   9.0802   0.7290   86.168   12.674   58.986   18.178  111.882   17.680   7.6225   1.1924   10.538   0.8389 -2.915313 1.457925 
1 1 1    2   13   35 f   25.159   0.5239  637.081   26.341  605.365   37.174  669.063   37.330   24.526   0.7578   25.791   0.7237 -1.265280 1.047883 
1 1 1    2   13   36 o   29.340   0.6711  874.116   36.868  857.509   64.351  882.232   44.983   29.077   1.1065   29.603   0.7598 -0.5259933 1.342262 
1 1 1    2   13   37 o   15.342   0.7173  242.394   19.988  228.871   36.445  248.212   23.904   14.987   1.2159   15.697   0.7614 -0.7093973 1.434622 
1 1 1    2   13   38 o   11.614   0.8027  133.035   17.242  148.376   31.715  126.599   20.542   12.040   1.3171   11.188   0.9181 0.8521948 1.605475 
1 1 1    2   13   39 o   14.936   0.7022  231.099   19.656  212.774   33.631  240.607   24.224   14.435   1.1649   15.438   0.7846 -1.002637 1.404476 
1 1 1    2   13   40 o   13.044   0.7326  173.379   18.116  172.858   30.950  173.651   22.344   12.991   1.1912   13.096   0.8531 -0.1055956 1.465173 
1 1 1    2   13   41 o   9.5771   0.9209   96.389   16.953   88.227   27.389  101.457   21.585   9.1955   1.4893   9.9588   1.0837 -0.7633162 1.841856 
1 1 1    2   13   42 o   9.0389   0.8267   84.148   14.087   58.482   18.827  116.796   21.234   7.3960   1.3212   10.682   0.9939 -3.285710 1.653358 
1 1 1    2   13   43 o   17.931   0.7790  326.796   27.935  326.796   27.935   0.0000   0.0000   17.931   0.7790  ?   ?       ?      ? 
1 1 1    2   13   44 o   6.7433   1.4027   49.846   18.301   49.846   18.301   0.0000   0.0000   6.7433   1.4027  ?   ?       ?      ? 
1 1 1    2   13   45 o   11.245   0.9295  130.385   20.903  130.385   20.903   0.0000   0.0000   11.245   0.9295  ?   ?       ?      ? 
1 1 1    2   13   46 o   4.1612   1.5088   16.934   16.185   16.934   16.185   0.0000   0.0000   4.1612   1.5088  ?   ?       ?      ? 
1 1 1    2   13   47 o   4.1269   1.5155   17.145   16.405   17.145   16.405   0.0000   0.0000   4.1269   1.5155  ?   ?       ?      ? 
1 1 1    2   13   48 f   6.5781   1.0941   52.629   13.923   57.322   17.538   44.630   22.898   7.1459   1.2738   6.0104   1.7793 1.135544 2.188231 
1 1 1    2   13   49 o   4.8297   1.0376   28.234   11.892   13.373   18.165   39.382   15.732   3.8791   1.5498   5.7802   1.3800 -1.901158 2.075119 
1 1 1    2   13   50 o   7.1593   0.9221   59.675   12.623   84.193   18.552   38.539   17.226   8.7524   1.0599   5.5662   1.5093 3.186204 1.844278 
1 1 1    2   14    0 o   11.315   0.4591  138.066   8.9619  149.942   10.588  108.063   16.830   12.243   0.4324   10.388   0.8100 1.854476 0.9182320 
1 1 1    2   14    1 o   35.937   0.5832  1289.52   37.472  1284.92   44.004  1301.64   71.480   35.832   0.6140   36.041   0.9916 -0.2096710 1.166353 
1 1 1    2   14    2 o   16.769   0.4449  284.408   13.634  288.915   16.329  274.027   24.778   16.994   0.4804   16.544   0.7488 0.4491596 0.8897164 
1 1 1    2   14    3 o   17.046   0.4633  299.534   14.284  312.348   17.110  270.059   25.949   17.669   0.4842   16.424   0.7900 1.245846 0.9265508 
1 1 1    2   14    4 o   33.354   0.5756  1111.97   34.249  1109.65   40.178  1118.12   65.506   33.300   0.6033   33.408   0.9804 -0.1082726 1.151121 
1 1 1    2   14    5 o   30.631   0.5699  943.471   30.790  948.108   35.943  930.689   59.675   30.782   0.5838   30.481   0.9789 0.3010273 1.139781 
1 1 1    2   14    6 o   46.551   0.7159  2153.68   58.253  2135.76   67.452  2206.25  115.550   46.193   0.7301   46.909   1.2316 -0.7157784 1.431793 
1 1 1    2   14    7 o   9.9130   0.4943   93.519   8.7498   88.145   10.146  109.117   17.285   9.3862   0.5405   10.440   0.8278 -1.053568 0.9886366 
1 1 1    2   14    8 o   24.235   0.5633  599.008   23.206  609.323   26.680  566.946   47.036   24.679   0.5405   23.792   0.9885 0.8868713 1.126643 
1 1 1    2   14    9 o   28.037   0.5691  770.280   27.465  754.912   31.468  819.425   56.274   27.469   0.5728   28.605   0.9837 -1.135757 1.138275 
1 1 1    2   14   10 o   35.131   0.6287  1220.10   37.849  1205.82   43.358  1265.82   77.585   34.715   0.6245   35.547   1.0913 -0.8323555 1.257336 
1 1 1    2   14   11 o   57.047   0.8211  3204.04   80.923  3149.72   92.954  3374.11  164.466   56.094   0.8286   58.001   1.4178 -1.907146 1.642135 
1 1 1    2   14   12 o   41.838   0.7384  1748.27   57.616  1739.69   69.764  1766.68  102.179   41.689   0.8367   41.987   1.2168 -0.2983932 1.476722 
1 1 1    2   14   13 o   53.289   0.8395  2810.94   84.041  2747.53  102.017  2944.85  148.252   52.382   0.9738   54.196   1.3678 -1.813393 1.678983 
1 1 1    2   14   14 o   25.933   0.6506  702.878   30.563  749.265   36.902  601.549   54.540   27.363   0.6743   24.504   1.1129 2.859741 1.301241 
1 1 1    2   14   15 o   70.243   1.2156  4962.58  170.627  5154.29  239.928  4766.40  242.701   71.626   1.6749   68.860   1.7623 2.765076 2.431214 
1 1 1    2   14   16 o   20.638   0.6985  428.274   28.695  471.821   40.352  383.727   40.813   21.705   0.9296   19.570   1.0427 2.134693 1.396911 
1 1 1    2   14   17 o   29.919   0.7466  897.010   44.658  904.172   62.536  889.557   63.794   30.041   1.0408   29.796   1.0705 0.2453842 1.493101 
1 1 1    2   14   18 f   33.176   0.7611  1103.01   50.431  1100.19   69.452  1106.15   73.348   33.134   1.0481   33.219   1.1040 -0.8565521E-01 1.522257 
1 1 1    2   14   19 o   27.134   0.7063  734.549   38.222  663.200   52.287  816.429   56.013   25.724   1.0163   28.543   0.9812 -2.819578 1.412660 
1 1 1    2   14   20 o   42.744   0.7262  1800.54   59.303  1935.08  101.588  1730.99   73.040   43.921   1.1565   41.568   0.8786 2.353233 1.452358 
1 1 1    2   14   21 o   52.020   0.6834  2712.76   71.097  2731.78  100.078  2693.38  101.023   52.205   0.9585   51.835   0.9745 0.3702583 1.366871 
1 1 1    2   14   22 o   26.313   0.5040  693.605   26.511  672.731   37.569  714.310   37.416   25.918   0.7248   26.708   0.7005 -0.7902470 1.007933 
1 1 1    2   14   23 o   51.222   0.6773  2633.05   69.380  2671.59   97.855  2594.09   98.383   51.601   0.9482   50.843   0.9675 0.7575150 1.354688 
1 1 1    2   14   24 o   19.727   0.6348  400.053   23.481  420.194   29.007  361.766   39.993   20.477   0.7083   18.977   1.0538 1.500744 1.269658 
1 1 1    2   14   25 o   32.698   0.7134  1119.91   42.679  1199.05   51.987  956.319   74.748   34.581   0.7517   30.816   1.2128 3.764389 1.426858 
1 1 1    2   14   26 o   25.237   0.6467  653.498   30.367  679.125   37.137  601.786   52.753   26.023   0.7135   24.451   1.0788 1.571667 1.293391 
1 1 1    2   14   27 o   28.458   0.6297  821.623   34.069  839.652   42.347  788.537   57.365   28.928   0.7319   27.988   1.0248 0.9399223 1.259374 
1 1 1    2   14   28 o   15.568   0.6105  245.839   18.476  253.846   23.725  233.499   29.452   15.903   0.7459   15.233   0.9667 0.6697721 1.221031 
1 1 1    2   14   29 o   33.722   0.6668  1144.29   42.631  1144.20   52.527  1144.47   72.973   33.754   0.7781   33.690   1.0830 0.6344986E-01 1.333530 
1 1 1    2   14   30 o   12.917   0.5599  169.094   14.340  152.829   21.011  183.276   19.619   12.325   0.8524   13.508   0.7262 -1.183197 1.119787 
1 1 1    2   14   31 o   40.812   0.6008  1675.04   49.037  1689.20   69.201  1660.75   69.499   40.987   0.8442   40.637   0.8551 0.3495445 1.201605 
1 1 1    2   14   32 o   19.243   0.5160  372.745   19.826  349.971   28.155  395.145   27.923   18.655   0.7546   19.830   0.7041 -1.174635 1.032057 
1 1 1    2   14   33 o   23.703   0.5154  564.915   24.433  558.966   34.458  570.930   34.650   23.577   0.7308   23.829   0.7271 -0.2516518 1.030830 
1 1 1    2   14   34 o   15.970   0.5396  256.444   17.223  268.996   24.738  244.634   23.994   16.350   0.7565   15.590   0.7695 0.7596226 1.079120 
1 1 1    2   14   35 o   45.113   0.6373  2053.98   57.502  2026.05   81.031  2082.32   81.614   44.803   0.9043   45.423   0.8984 -0.6205826 1.274688 
1 1 1    2   14   36 o   20.739   0.6488  434.556   25.249  434.246   44.091  434.707   30.799   20.697   1.0652   20.781   0.7411 -0.8373451E-01 1.297582 
1 1 1    2   14   37 o   23.497   0.6450  542.207   28.567  605.931   50.715  512.589   34.575   24.442   1.0375   22.553   0.7665 1.889025 1.289920 
1 1 1    2   14   38 o   14.872   0.7517  238.008   20.324  190.502   35.162  261.843   24.906   13.634   1.2895   16.110   0.7730 -2.475823 1.503450 
1 1 1    2   14   39 o   17.192   0.6717  301.992   22.024  292.611   36.893  307.188   27.453   16.944   1.0886   17.440   0.7871 -0.4953671 1.343371 
1 1 1    2   14   40 o   14.633   1.1287  219.087   33.032  219.087   33.032   0.0000   0.0000   14.633   1.1287  ?   ?       ?      ? 
1 1 1    2   14   41 o   5.7185   1.5529   35.606   18.220   35.606   18.220   0.0000   0.0000   5.7185   1.5529  ?   ?       ?      ? 
1 1 1    2   14   42 o   15.366   0.8034  239.984   24.689  239.984   24.689   0.0000   0.0000   15.366   0.8034  ?   ?       ?      ? 
1 1 1    2   14   43 o   2.5575   1.1923 -12.6699   14.934 -12.6699   14.934   0.0000   0.0000   2.5575   1.1923  ?   ?       ?      ? 
1 1 1    2   14   44 o   10.167   0.9899  106.773   20.130  106.773   20.130   0.0000   0.0000   10.167   0.9899  ?   ?       ?      ? 
1 1 1    2   14   45 o   7.0644   1.0979   54.290   14.564   49.027   18.026   64.184   24.717   6.6467   1.4002   7.4821   1.6914 -0.8354559 2.195821 
1 1 1    2   14   46 o   9.3607   0.8616   91.029   15.281   85.318   18.602  102.881   26.797   9.0103   1.0323   9.7110   1.3797 -0.7007437 1.723133 
1 1 1    2   14   47 o   3.8117   1.1003   10.189   12.833   10.359   15.913   9.8743   21.704   3.6540   1.4535   3.9694   1.6521 -0.3154471 2.200509 
1 1 1    2   14   48 o   5.2351   1.1762   33.308   13.821   34.623   18.267   31.547   21.137   5.3579   1.5899   5.1123   1.7339 0.2456656 2.352448 
1 1 1    2   14   49 o   3.6672   1.0741   9.1945   13.177   15.151   17.288   0.9378   20.355   3.9271   1.5292   3.4073   1.5088 0.5197449 2.148238 
1 1 1    2   14   50 o   3.8177   1.0462   14.845   11.407   17.806   16.660   12.231   15.651   4.0116   1.5165   3.6237   1.4415 0.3879282 2.092315 
1 1 1    2   15    0 o   50.658   0.7495  2625.94   65.965  2684.52   76.746  2460.23  129.070   51.788   0.7410   49.528   1.3030 2.259754 1.498942 
1 1 1    2   15    1 o   21.793   0.4901  496.065   18.849  522.290   22.305  430.540   35.256   22.849   0.4881   20.737   0.8501 2.112438 0.9802586 
1 1 1    2   15    2 o   6.3278   0.4546   38.926   5.4674   36.607   6.6669   43.689   9.5542   6.0488   0.5511   6.6068   0.7231 -0.5580420 0.9091260 
1 1 1    2   15    3 o   5.3472   0.4914   28.751   5.0243   29.085   6.2665   28.150   8.4071   5.3915   0.5811   5.3029   0.7927 0.8862782E-01 0.9828985 
1 1 1    2   15    4 o   7.0205   0.4757   49.828   6.2907   50.865   7.7387   47.808   10.801   7.1302   0.5427   6.9109   0.7815 0.2193594 0.9513960 
1 1 1    2   15    5 o   39.575   0.6418  1575.01   44.843  1582.70   52.375  1553.88   86.791   39.770   0.6585   39.381   1.1019 0.3881607 1.283683 
1 1 1    2   15    6 o   14.904   0.4680  215.346   12.675  206.331   14.913  238.812   24.059   14.361   0.5192   15.446   0.7788 -1.085154 0.9359943 
1 1 1    2   15    7 o   71.340   0.9784  5075.84  121.467  5047.37  140.427  5160.47  242.066   70.994   0.9890   71.686   1.6884 -0.6923599 1.956718 
1 1 1    2   15    8 o   25.128   0.5991  643.836   27.899  664.714   33.928  600.239   49.028   25.774   0.6582   24.482   1.0013 1.292086 1.198259 
1 1 1    2   15    9 o   34.295   0.6456  1154.75   41.646  1112.84   50.462  1244.26   73.747   33.345   0.7567   35.246   1.0462 -1.900475 1.291139 
1 1 1    2   15   10 o   74.292   1.1007  5559.65  153.021  5598.97  186.414  5478.43  267.930   74.743   1.2470   73.841   1.8142 0.9010544 2.201483 
1 1 1    2   15   11 o   60.666   0.9330  3681.90  105.988  3668.17  128.843  3710.63  186.402   60.517   1.0645   60.815   1.5325 -0.2976723 1.865970 
1 1 1    2   15   12 o   52.800   0.8588  2812.68   84.384  2846.01  102.413  2742.20  148.918   53.312   0.9605   52.288   1.4240 1.023716 1.717667 
1 1 1    2   15   13 o   38.047   0.6959  1439.79   49.428  1422.21   59.791  1477.74   87.844   37.693   0.7931   38.401   1.1438 -0.7076492 1.391869 
1 1 1    2   15   14 o   34.337   0.6549  1156.86   42.175  1114.44   50.956  1249.11   75.148   33.366   0.7636   35.308   1.0642 -1.941685 1.309786 
1 1 1    2   15   15 o   20.209   0.5944  407.531   22.558  404.905   27.475  412.963   39.515   20.114   0.6830   20.305   0.9730 -0.1906815 1.188812 
1 1 1    2   15   16 o   25.431   0.6238  650.591   29.580  655.928   35.929  639.364   52.113   25.600   0.7017   25.262   1.0315 0.3380489 1.247533 
1 1 1    2   15   17 o   52.449   0.9859  2763.80  103.351  2840.15  144.917  2684.77  147.437   53.192   1.3622   51.707   1.4257 1.484901 1.971863 
1 1 1    2   15   18 o   64.432   1.1229  4172.34  144.666  4089.50  201.756  4260.01  207.544   63.775   1.5818   65.088   1.5943 -1.313137 2.245867 
1 1 1    2   15   19 o   17.866   0.6798  320.157   24.221  323.573   33.115  316.228   35.517   17.970   0.9214   17.762   0.9998 0.2083054 1.359646 
1 1 1    2   15   20 f   34.424   0.6520  1158.30   42.977  1287.47   73.741  1091.85   52.889   35.833   1.0290   33.016   0.8010 2.816631 1.303957 
1 1 1    2   15   21 o   13.286   0.5219  175.553   13.805  201.221   20.425  153.968   18.730   14.175   0.7205   12.398   0.7554 1.776444 1.043858 
1 1 1    2   15   22 o   40.327   0.5919  1632.44   47.673  1721.33   67.160  1542.16   67.682   41.438   0.8104   39.215   0.8630 2.222294 1.183807 
1 1 1    2   15   23 o   18.528   0.5057  342.210   18.640  395.940   27.365  295.700   25.460   19.879   0.6883   17.177   0.7411 2.702345 1.011434 
1 1 1    2   15   24 o   12.875   0.7462  183.583   17.236  220.501   21.681  120.171   28.415   14.831   0.7310   10.918   1.3012 3.912022 1.492464 
1 1 1    2   15   25 o   27.861   0.6542  792.470   33.942  815.711   41.424  744.985   59.211   28.519   0.7263   27.204   1.0883 1.314234 1.308350 
1 1 1    2   15   26 o   29.027   0.6591  856.253   35.655  873.007   43.426  821.592   62.461   29.497   0.7361   28.557   1.0936 0.9399815 1.318287 
1 1 1    2   15   27 o   17.881   0.5916  319.690   20.564  314.821   26.075  327.698   33.443   17.711   0.7361   18.050   0.9264 -0.3394890 1.183248 
1 1 1    2   15   28 o   23.518   0.6146  569.843   27.354  603.205   34.196  510.563   45.583   24.519   0.6973   22.517   1.0122 2.002596 1.229156 
1 1 1    2   15   29 o   31.703   0.6622  1023.75   39.501  1047.30   48.592  977.885   67.826   32.287   0.7525   31.120   1.0898 1.167122 1.324317 
1 1 1    2   15   30 o   21.121   0.5033  449.212   21.192  412.687   30.236  484.481   29.711   20.271   0.7458   21.972   0.6761 -1.701021 1.006655 
1 1 1    2   15   31 o   11.046   0.6071  124.807   13.158  110.277   19.919  136.056   17.526   10.458   0.9524   11.634   0.7532 -1.176283 1.214241 
1 1 1    2   15   32 o   27.155   0.5231  741.929   28.382  703.779   40.107  780.196   40.169   26.451   0.7581   27.858   0.7210 -1.406836 1.046202 
1 1 1    2   15   33 o   27.337   0.5266  752.521   28.743  702.880   40.600  802.403   40.699   26.427   0.7682   28.247   0.7204 -1.819902 1.053115 
1 1 1    2   15   34 o   33.828   0.6798  1162.98   43.434  1177.36   53.488  1135.15   74.423   34.195   0.7821   33.460   1.1121 0.7352333 1.359592 
1 1 1    2   15   35 o   6.8027   0.9081   50.128   12.087   83.975   17.479   19.109   16.733   9.1147   0.9589   4.4907   1.5424 4.623992 1.816190 
1 1 1    2   15   36 o   14.980   0.8327  230.588   24.685  197.124   35.465  262.038   34.380   13.893   1.2764   16.068   1.0699 -2.174984 1.665471 
1 1 1    2   15   37 o   17.285   1.1458  304.218   39.608  304.218   39.608   0.0000   0.0000   17.285   1.1458  ?   ?       ?      ? 
1 1 1    2   15   38 o   5.9413   1.8425   37.349   24.169   37.349   24.169   0.0000   0.0000   5.9413   1.8425  ?   ?       ?      ? 
1 1 1    2   15   39 o   26.175   1.0430  698.069   54.601  698.069   54.601   0.0000   0.0000   26.175   1.0430  ?   ?       ?      ? 
1 1 1    2   15   40 o   4.7492   1.8021   18.509   23.581   18.509   23.581   0.0000   0.0000   4.7492   1.8021  ?   ?       ?      ? 
1 1 1    2   15   41 o   8.8648   1.0739   80.775   19.039   80.775   19.039   0.0000   0.0000   8.8648   1.0739  ?   ?       ?      ? 
1 1 1    2   15   42 o   5.2316   1.0739   29.148   12.256   39.731   17.780   19.565   16.918   6.0110   1.4871   4.4523   1.5497 1.558697 2.147812 
1 1 1    2   15   43 o   10.611   0.6651  115.951   14.091  109.244   20.052  122.496   19.807   10.297   0.9736   10.925   0.9065 -0.6281319 1.330298 
1 1 1    2   15   44 o   9.2045   0.7290   88.138   13.384   94.801   18.868   81.390   18.988   9.5699   0.9858   8.8391   1.0741 0.7307453 1.457922 
1 1 1    2   15   45 o   19.070   0.6834  378.384   24.151  378.926   29.195  377.209   42.987   19.231   0.7590   18.908   1.1367 0.3230591 1.366845 
1 1 1    2   15   46 o   4.4160   1.1433   20.209   12.821   20.802   15.801   19.067   21.938   4.3715   1.4990   4.4606   1.7266 -0.8912182E-01 2.286503 
1 1 1    2   15   47 o   3.3143   0.9872  -3.8926   11.692 -17.0227   14.736   18.417   19.208   2.3425   1.1192   4.2861   1.6264 -1.943607 1.974313 
1 1 1    2   15   48 o   3.8606   1.0529   7.3565   12.905 -10.1616   17.228   29.752   19.480   2.7764   1.2897   4.9447   1.6646 -2.168239 2.105738 
1 1 1    2   15   49 o   5.3872   1.1812   37.503   13.957   38.657   17.863   35.693   22.363   5.5563   1.5492   5.2181   1.7834 0.3381886 2.362318 
1 1 1    2   16    0 o   56.433   0.8177  3250.97   79.962  3313.82   92.830  3070.24  157.419   57.538   0.8067   55.327   1.4226 2.211102 1.635420 
1 1 1    2   16    1 o   74.402   1.0120  5620.69  130.826  5692.36  151.832  5414.09  257.784   75.391   1.0070   73.414   1.7557 1.977737 2.023968 
1 1 1    2   16    2 o   52.235   0.7525  2743.64   69.338  2755.60   80.942  2710.64  134.399   52.471   0.7713   52.000   1.2923 0.4708405 1.504976 
1 1 1    2   16    3 o   56.941   0.8592  3281.28   92.908  3354.81  115.329  3145.35  156.815   57.879   0.9963   56.003   1.4001 1.875622 1.718359 
1 1 1    2   16    4 o   50.103   0.7715  2491.30   74.202  2433.75   92.229  2596.93  124.941   49.301   0.9354   50.904   1.2272 -1.602520 1.543046 
1 1 1    2   16    5 o   33.960   0.6119  1137.85   40.085  1094.08   49.982  1216.72   67.103   33.063   0.7559   34.858   0.9625 -1.794739 1.223841 
1 1 1    2   16    6 o   24.872   0.5467  611.103   26.148  590.898   32.508  648.137   44.011   24.300   0.6689   25.445   0.8648 -1.144150 1.093325 
1 1 1    2   16    7 o   24.766   0.5417  585.171   25.848  515.087   31.813  721.304   44.339   22.687   0.7011   26.844   0.8259 -4.156395 1.083336 
1 1 1    2   16    8 o   57.213   0.8731  3250.30   94.381  3190.46  115.332  3371.61  164.217   56.443   1.0217   57.984   1.4161 -1.541222 1.746146 
1 1 1    2   16    9 o   69.131   1.0171  4769.21  132.452  4722.81  161.697  4863.83  230.916   68.656   1.1776   69.606   1.6587 -0.9505920 2.034234 
1 1 1    2   16   10 o   20.305   0.5684  431.660   19.375  449.130   22.297  377.817   39.145   21.188   0.5262   19.423   1.0077 1.765579 1.136808 
1 1 1    2   16   11 o   19.468   0.5468  380.910   18.184  382.355   20.879  376.372   37.002   19.549   0.5340   19.386   0.9544 0.1634426 1.093601 
1 1 1    2   16   12 o   24.148   0.5376  558.635   22.529  535.090   25.792  634.430   46.276   23.126   0.5576   25.170   0.9193 -2.043758 1.075191 
1 1 1    2   16   13 o   46.954   0.7484  2214.48   59.962  2219.55   68.793  2198.47  122.330   47.090   0.7304   46.818   1.3064 0.2721367 1.496771 
1 1 1    2   16   14 o   46.777   0.7629  2222.88   60.527  2250.63   69.434  2135.03  123.526   47.419   0.7321   46.135   1.3387 1.283955 1.525861 
1 1 1    2   16   15 o   49.967   0.7998  2448.48   75.610  2342.52   92.022  2668.65  132.654   48.358   0.9515   51.577   1.2860 -3.219574 1.599695 
1 1 1    2   16   16 o   55.499   0.8847  3091.38   92.006  3092.98  112.044  3088.08  161.214   55.554   1.0084   55.445   1.4538 0.1092453 1.769334 
1 1 1    2   16   17 o   52.472   0.8688  2796.71   84.820  2858.40  103.218  2668.42  148.848   53.408   0.9663   51.537   1.4441 1.871521 1.737579 
1 1 1    2   16   18 f   23.580   0.7155  565.543   33.250  642.081   45.604  478.679   48.583   25.314   0.9008   21.845   1.1120 3.468605 1.431032 
1 1 1    2   16   19 o   41.228   0.8574  1711.71   70.464  1808.36   97.708  1606.97  101.715   42.452   1.1508   40.004   1.2713 2.448685 1.714809 
1 1 1    2   16   20 o   16.866   0.5979  277.218   18.879  307.222   33.940  263.775   22.718   17.503   0.9696   16.229   0.6999 1.273632 1.195805 
1 1 1    2   16   21 o   35.623   0.5583  1273.05   39.738  1331.32   56.035  1214.10   56.362   36.446   0.7687   34.800   0.8098 1.645874 1.116571 
1 1 1    2   16   22 o   7.7619   0.6951   60.800   10.391   59.319   17.080   61.671   13.093   7.6821   1.1116   7.8417   0.8348 -0.1596241 1.390212 
1 1 1    2   16   23 o   38.445   0.5816  1483.58   44.683  1557.42   63.257  1410.06   63.125   39.404   0.8027   37.487   0.8419 1.916336 1.163260 
1 1 1    2   16   24 o   24.073   0.5002  581.107   24.074  581.941   34.484  580.315   33.623   24.089   0.7158   24.057   0.6988 0.3207588E-01 1.000345 
1 1 1    2   16   25 o   20.977   0.6620  467.099   25.427  513.789   31.288  376.296   43.634   22.633   0.6912   19.322   1.1291 3.311562 1.323902 
1 1 1    2   16   26 o   33.617   0.6865  1146.31   43.044  1162.86   52.396  1111.97   75.493   34.033   0.7698   33.202   1.1369 0.8308144 1.372963 
1 1 1    2   16   27 f   22.415   0.6159  502.684   26.104  497.932   31.995  512.144   45.145   22.276   0.7182   22.554   1.0008 -0.2787838 1.231812 
1 1 1    2   16   28 o   22.364   0.5978  506.595   25.599  515.748   32.051  490.466   42.544   22.665   0.7071   22.064   0.9641 0.6003513 1.195573 
1 1 1    2   16   29 o   29.805   0.6456  906.168   36.478  933.419   45.306  855.943   61.507   30.484   0.7431   29.126   1.0559 1.358034 1.291148 
1 1 1    2   16   30 o   26.667   0.6216  710.954   31.671  699.333   39.204  732.787   53.735   26.381   0.7430   26.953   0.9968 -0.5719032 1.243282 
1 1 1    2   16   31 o   14.085   0.5479  199.637   15.424  209.203   21.892  190.208   21.734   14.422   0.7590   13.748   0.7904 0.6736860 1.095823 
1 1 1    2   16   32 o   25.355   0.5174  646.575   26.235  649.216   37.011  643.908   37.195   25.407   0.7284   25.302   0.7350 0.1053963 1.034772 
1 1 1    2   16   33 o   13.669   0.8100  188.216   22.144  188.216   22.144   0.0000   0.0000   13.669   0.8100  ?   ?       ?      ? 
1 1 1    2   16   34 o   17.450   0.7557  306.510   26.374  306.510   26.374   0.0000   0.0000   17.450   0.7557  ?   ?       ?      ? 
1 1 1    2   16   35 o   37.041   1.1885  1396.72   88.049  1396.72   88.049   0.0000   0.0000   37.041   1.1885  ?   ?       ?      ? 
1 1 1    2   16   36 o   10.267   1.3863  108.137   28.466  108.137   28.466   0.0000   0.0000   10.267   1.3863  ?   ?       ?      ? 
1 1 1    2   16   37 o   27.877   1.1063  791.772   61.680  791.772   61.680   0.0000   0.0000   27.877   1.1063  ?   ?       ?      ? 
1 1 1    2   16   38 o   14.267   0.7931  207.804   22.627  207.421   32.261  208.174   31.743   14.251   1.1319   14.282   1.1113 -0.3123379E-01 1.586249 
1 1 1    2   16   39 o   7.6667   1.0308   62.271   14.551   61.899   25.293   62.455   17.789   7.5250   1.7184   7.8085   1.1391 -0.2835765 2.061616 
1 1 1    2   16   40 f   12.633   0.7090  159.748   17.294  176.790   29.040  150.383   21.528   13.113   1.1073   12.154   0.8856 0.9588299 1.417924 
1 1 1    2   16   41 o   11.949   0.6311  145.891   15.062  140.829   21.590  150.690   21.025   11.740   0.9195   12.159   0.8646 -0.4191113 1.262140 
1 1 1    2   16   42 o   6.5151   0.9602   46.471   12.346   32.632   17.561   59.993   17.360   5.4353   1.5434   7.5949   1.1428 -2.159556 1.920432 
1 1 1    2   16   43 o   16.987   0.5518  294.608   18.723  313.571   26.621  276.046   26.339   17.537   0.7590   16.436   0.8012 1.100830 1.103663 
1 1 1    2   16   44 o   19.011   0.5311  369.486   20.183  384.517   28.689  354.757   28.399   19.400   0.7394   18.622   0.7625 0.7783794 1.062123 
1 1 1    2   16   45 o   8.4392   0.9856   79.262   14.824   80.095   17.869   77.424   26.548   8.7302   1.0234   8.1482   1.6847 0.5820408 1.971212 
1 1 1    2   16   46 o   4.0030   1.0734   13.769   13.136   24.810   16.095  -8.2546   22.733   4.6683   1.5108   3.3377   1.5252 1.330635 2.146814 
1 1 1    2   16   47 o   3.5749   1.4348   9.8845   15.649   9.8845   15.649   0.0000   0.0000   3.5749   1.4348  ?   ?       ?      ? 
1 1 1    2   16   48 o   5.7850   1.0694   35.518   13.910   12.579   17.714   72.404   22.463   3.7961   1.5255   7.7739   1.4991 -3.977716 2.138832 
1 1 1    2   16   49 f   5.8156   1.1338   41.716   13.723   30.771   17.888   57.373   21.394   4.9215   1.5927   6.7097   1.6140 -1.788198 2.267518 
1 1 1    2   17    0 o   39.869   1.0817  1592.26   86.250   0.0000   0.0000  1592.26   86.250  ?   ?    39.869   1.0817      ?      ? 
1 1 1    2   17    1 o   47.485   1.2070  2259.55  114.626   0.0000   0.0000  2259.55  114.626  ?   ?    47.485   1.2070      ?      ? 
1 1 1    2   17    2 o   11.860   0.7340  140.764   17.410   0.0000   0.0000  140.764   17.410  ?   ?    11.860   0.7340      ?      ? 
1 1 1    2   17    3 o   17.550   0.7492  308.254   26.296   0.0000   0.0000  308.254   26.296  ?   ?    17.550   0.7492      ?      ? 
1 1 1    2   17    4 o   48.266   1.2136  2334.43  117.148   0.0000   0.0000  2334.43  117.148  ?   ?    48.266   1.2136      ?      ? 
1 1 1    2   17    5 o   58.556   0.8800  3450.53   97.942  3482.70  121.271  3390.18  166.092   58.971   1.0282   58.142   1.4283 0.8285751 1.759937 
1 1 1    2   17    6 o   69.600   0.9680  4896.41  117.417  4938.10  136.329  4776.64  231.072   70.224   0.9707   68.975   1.6750 1.249207 1.935959 
1 1 1    2   17    7 o   30.240   0.5916  942.558   31.239  973.197   36.540  859.349   60.217   31.188   0.5858   29.291   1.0279 1.896702 1.183113 
1 1 1    2   17    8 o   80.288   1.0778  6419.03  150.753  6366.81  174.274  6574.29  300.474   79.716   1.0931   80.859   1.8580 -1.142921 2.155700 
1 1 1    2   17    9 o  120.801   1.5695 14662.82  328.418 14611.57  379.103 14816.94  657.466  120.628   1.5714  120.975   2.7174 -0.3472977 3.138992 
1 1 1    2   17   10 o   55.751   0.8497  3163.81   81.061  3209.94   93.418  3023.25  163.084   56.623   0.8249   54.879   1.4859 1.744221 1.699494 
1 1 1    2   17   11 o   63.255   0.9073  4005.14   98.737  3997.93  113.602  4027.43  199.648   63.185   0.8990   63.325   1.5764 -0.1402588 1.814698 
1 1 1    2   17   12 o   35.431   0.6532  1266.77   39.317  1275.45   45.069  1239.11   80.427   35.701   0.6312   35.161   1.1437 0.5399132 1.306304 
1 1 1    2   17   13 o   53.022   0.8038  2809.99   73.051  2802.37   83.881  2833.93  148.637   52.906   0.7927   53.137   1.3986 -0.2307358 1.607661 
1 1 1    2   17   14 o   41.494   0.7540  1745.37   58.239  1780.57   70.855  1672.07  102.250   42.165   0.8402   40.823   1.2523 1.342129 1.508082 
1 1 1    2   17   15 o   22.089   0.6096  493.789   25.082  502.961   30.521  474.707   44.024   22.415   0.6808   21.763   1.0114 0.6520195 1.219210 
1 1 1    2   17   16 o   24.372   0.6391  615.102   28.642  649.976   34.863  542.690   50.237   25.481   0.6841   23.264   1.0797 2.216854 1.278205 
1 1 1    2   17   17 o   27.259   1.0366  745.101   56.513   0.0000   0.0000  745.101   56.513  ?   ?    27.259   1.0366      ?      ? 
1 1 1    2   17   18 o   17.232   0.6698  296.811   23.048  275.950   31.717  320.151   33.548   16.592   0.9558   17.872   0.9386 -1.280245 1.339602 
1 1 1    2   17   19 o   40.330   0.7161  1632.83   54.835  1629.74   93.561  1634.45   67.678   40.279   1.1614   40.381   0.8380 -0.1019745 1.432179 
1 1 1    2   17   20 o   15.606   0.5732  239.761   17.449  225.506   22.058  263.594   28.521   15.001   0.7352   16.211   0.8797 -1.210040 1.146479 
1 1 1    2   17   21 o   27.850   0.5130  777.971   28.537  824.838   40.405  731.321   40.311   28.690   0.7042   27.011   0.7462 1.678787 1.026000 
1 1 1    2   17   22 o   14.915   0.5095  221.611   15.144  239.781   22.624  206.862   20.384   15.464   0.7315   14.365   0.7095 1.099584 1.019031 
1 1 1    2   17   23 o   18.359   0.4957  336.880   18.172  361.060   26.584  315.672   24.896   18.975   0.7005   17.742   0.7016 1.232775 0.9914305 
1 1 1    2   17   24 o   65.008   0.8055  4263.30  104.650  4436.23  147.559  4088.29  148.440   66.347   1.1120   63.668   1.1657 2.679272 1.611064 
1 1 1    2   17   25 o   42.758   0.7739  1866.29   61.489  1908.34   74.778  1778.51  108.052   43.577   0.8580   41.939   1.2882 1.637802 1.547788 
1 1 1    2   17   26 o   14.596   0.6408  216.565   17.986  223.231   22.721  205.377   29.436   14.912   0.7618   14.280   1.0307 0.6318560 1.281682 
1 1 1    2   17   27 o   27.380   0.6368  727.301   32.580  682.276   39.047  830.482   59.109   26.062   0.7491   28.697   1.0299 -2.634790 1.273510 
1 1 1    2   17   28 o   3.6614   1.0317   6.0388   11.389   1.3339   15.072   12.302   17.390   3.2387   1.3643   4.0842   1.5481 -0.8454764 2.063453 
1 1 1    2   17   29 o   22.338   0.7178  501.148   32.068  501.148   32.068   0.0000   0.0000   22.338   0.7178  ?   ?       ?      ? 
1 1 1    2   17   30 o   23.833   0.7250  571.044   34.560  571.044   34.560   0.0000   0.0000   23.833   0.7250  ?   ?       ?      ? 
1 1 1    2   17   31 o   17.618   0.7424  312.220   26.159  312.220   26.159   0.0000   0.0000   17.618   0.7424  ?   ?       ?      ? 
1 1 1    2   17   32 o   6.3187   1.3668   42.259   16.770   42.259   16.770   0.0000   0.0000   6.3187   1.3668  ?   ?       ?      ? 
1 1 1    2   17   33 o   12.864   0.8357  166.816   21.501  166.816   21.501   0.0000   0.0000   12.864   0.8357  ?   ?       ?      ? 
1 1 1    2   17   34 o   16.911   0.7640  288.042   25.841  288.042   25.841   0.0000   0.0000   16.911   0.7640  ?   ?       ?      ? 
1 1 1    2   17   35 o   18.144   0.6636  328.466   22.316  345.387   40.377  321.025   26.777   18.438   1.0949   17.851   0.7500 0.5877323 1.327178 
1 1 1    2   17   36 o   17.954   0.6622  323.138   22.333  336.602   39.303  316.718   27.140   18.189   1.0804   17.719   0.7658 0.4695702 1.324324 
1 1 1    2   17   37 o   14.048   0.7227  192.626   18.873  222.588   34.638  179.976   22.507   14.756   1.1737   13.339   0.8436 1.417262 1.445406 
1 1 1    2   17   38 o   12.363   0.7510  160.596   17.199  142.819   29.742  169.528   21.082   11.783   1.2621   12.943   0.8144 -1.160496 1.502065 
1 1 1    2   17   39 o   9.5865   0.9368  102.524   15.646   81.047   27.283  113.047   19.098   8.6336   1.6400   10.539   0.9060 -1.905761 1.873656 
1 1 1    2   17   40 f   9.4603   0.7229   92.047   13.634   88.233   19.805   95.483   18.798   9.2623   1.0691   9.6583   0.9732 -0.3959742 1.445707 
1 1 1    2   17   41 o   13.494   0.5951  186.236   15.988  166.060   22.567  206.568   22.654   12.744   0.8854   14.244   0.7952 -1.499946 1.190121 
1 1 1    2   17   42 f   6.3754   0.9852   44.442   12.283   56.358   17.926   33.896   16.864   7.2226   1.2882   5.5283   1.4910 1.694332 1.970464 
1 1 1    2   17   43 o   16.865   0.5541  293.008   18.477  244.048   26.172  341.662   26.090   15.417   0.8488   18.312   0.7124 -2.895211 1.108105 
1 1 1    2   17   44 o   6.3383   0.9743   45.347   12.016   38.081   17.394   51.981   16.619   5.7872   1.4929   6.8893   1.2523 -1.102078 1.948594 
1 1 1    2   17   45 o   4.3957   1.1510   19.938   13.144   21.400   16.217   17.138   22.443   4.4201   1.5184   4.3714   1.7302 0.4866505E-01 2.301994 
1 1 1    2   17   46 f   5.9956   1.0959   35.463   13.020   21.047   15.546   69.324   23.826   4.3532   1.4869   7.6380   1.6104 -3.284764 2.191869 
1 1 1    2   17   47 o   5.3232   1.1841   32.007   14.248   19.844   18.068   52.006   23.168   4.2639   1.5859   6.3825   1.7587 -2.118584 2.368157 
1 1 1    2   17   48 o   5.8902   1.0466   45.782   14.417   66.299   18.744   16.057   22.562   7.6547   1.2243   4.1256   1.6978 3.529163 2.093180 
1 1 1    2   18    0 o   44.493   0.7306  2007.24   61.389  2059.81   75.833  1907.28  104.569   45.361   0.8359   43.625   1.1985 1.736286 1.461208 
1 1 1    2   18    1 o   20.831   0.4795  436.632   17.890  439.673   21.087  428.819   33.798   20.964   0.5029   20.697   0.8165 0.2669392 0.9589492 
1 1 1    2   18    2 o   56.084   0.9744  3152.34  109.261  3255.55  157.044  3055.52  152.109   56.973   1.3782   55.195   1.3779 1.778030 1.948893 
1 1 1    2   18    3 o   18.074   0.5846  328.348   20.874  318.060   31.852  336.092   27.636   17.823   0.8936   18.325   0.7541 -0.5016022 1.169210 
1 1 1    2   18    4 o  119.183   1.9031 14378.31  453.448 14080.33  646.044 14667.64  636.604  117.941   2.7388  120.426   2.6431 -2.484619 3.806237 
1 1 1    2   18    5 f   42.405   0.8203  1798.66   69.331  1843.98  102.885  1760.96   93.837   42.890   1.1994   41.920   1.1192 0.9701157 1.640506 
1 1 1    2   18    6 o   86.422   1.4173  7520.60  244.877  7508.93  351.191  7531.64  341.624   86.348   2.0336   86.496   1.9748 -0.1478577 2.834666 
1 1 1    2   18    7 o   71.909   1.2215  5200.12  175.549  5130.02  252.040  5266.17  244.651   71.430   1.7642   72.388   1.6899 -0.9578323 2.442989 
1 1 1    2   18    8 o   42.374   0.8406  1797.16   71.178  1893.40  102.944  1709.00   98.524   43.460   1.1843   41.289   1.1931 2.171307 1.681129 
1 1 1    2   18    9 o   25.083   0.6838  630.583   34.242  622.492   49.783  637.848   47.172   24.928   0.9985   25.237   0.9346 -0.3082714 1.367667 
1 1 1    2   18   10 o   30.345   0.5964  918.357   31.430  914.682   36.307  929.344   62.780   30.234   0.6004   30.457   1.0306 -0.2224503 1.192791 
1 1 1    2   18   11 o   40.993   0.7018  1707.79   49.231  1731.00   56.721  1636.88   99.128   41.586   0.6820   40.399   1.2269 1.187408 1.403655 
1 1 1    2   18   12 o   43.740   0.7488  1979.15   55.207  2035.43   63.435  1803.44  112.086   45.092   0.7034   42.388   1.3221 2.703979 1.497607 
1 1 1    2   18   13 o   67.390   0.9820  4627.33  112.840  4690.48  129.817  4432.18  228.228   68.420   0.9487   66.360   1.7196 2.059639 1.963948 
1 1 1    2   18   14 o   35.308   0.6850  1248.19   45.307  1246.03   55.123  1252.68   79.541   35.274   0.7814   35.341   1.1253 -0.6701660E-01 1.369993 
1 1 1    2   18   15 o   51.681   0.8375  2667.08   81.275  2641.99   98.930  2719.19  142.548   51.340   0.9635   52.023   1.3701 -0.6824493 1.674918 
1 1 1    2   18   16 o   48.143   0.9345  2329.54   89.931  2388.11  126.235  2269.17  128.149   48.763   1.2944   47.524   1.3483 1.238472 1.869023 
1 1 1    2   18   17 o   38.837   0.8092  1511.22   62.793  1443.54   86.500  1586.62   91.301   37.920   1.1405   39.754   1.1483 -1.833870 1.618478 
1 1 1    2   18   18 o   37.180   0.8099  1395.24   59.941  1479.94   82.616  1301.09   87.102   38.387   1.0761   35.972   1.2107 2.414783 1.619787 
1 1 1    2   18   19 o   6.6310   0.9529   53.696   10.394   29.525   21.583   60.995   11.861   5.4611   1.7477   7.8008   0.7602 -2.339792 1.905836 
1 1 1    2   18   20 o   24.714   0.4964  612.466   24.517  641.043   34.680  583.917   34.664   25.292   0.6856   24.137   0.7181 1.155704 0.9928110 
1 1 1    2   18   21 o   25.008   0.5048  626.879   25.207  676.445   36.066  579.540   35.246   25.976   0.6942   24.040   0.7331 1.935955 1.009603 
1 1 1    2   18   22 o   28.259   0.5185  801.352   29.258  861.690   41.659  742.624   41.099   29.312   0.7106   27.206   0.7553 2.105520 1.037075 
1 1 1    2   18   23 o   22.589   0.5000  512.128   22.576  530.916   31.893  493.259   31.961   23.006   0.6931   22.172   0.7207 0.8336582 0.9999526 
1 1 1    2   18   24 o   15.973   0.5146  257.931   16.289  219.864   23.200  294.944   22.876   14.797   0.7839   17.148   0.6670 -2.350999 1.029266 
1 1 1    2   18   25 o   25.927   0.6391  663.260   30.821  642.410   37.011  710.427   55.668   25.300   0.7315   26.554   1.0482 -1.254780 1.278179 
1 1 1    2   18   26 o   33.113   0.7683  1101.67   50.881  1101.67   50.881   0.0000   0.0000   33.113   0.7683  ?   ?       ?      ? 
1 1 1    2   18   27 o   11.367   0.8394  129.945   19.082  129.945   19.082   0.0000   0.0000   11.367   0.8394  ?   ?       ?      ? 
1 1 1    2   18   28 o   17.940   0.7334  323.293   26.315  323.293   26.315   0.0000   0.0000   17.940   0.7334  ?   ?       ?      ? 
1 1 1    2   18   29 o   19.593   0.7201  385.905   28.217  385.905   28.217   0.0000   0.0000   19.593   0.7201  ?   ?       ?      ? 
1 1 1    2   18   30 o   9.4063   0.9862   89.391   18.553   89.391   18.553   0.0000   0.0000   9.4063   0.9862  ?   ?       ?      ? 
1 1 1    2   18   31 o   26.339   0.7342  697.856   38.674  697.856   38.674   0.0000   0.0000   26.339   0.7342  ?   ?       ?      ? 
1 1 1    2   18   32 o   24.457   0.5221  602.013   25.531  607.989   35.817  595.841   36.401   24.583   0.7285   24.332   0.7480 0.2508316 1.044143 
1 1 1    2   18   33 o   15.575   0.5426  244.450   16.889  239.471   24.197  249.181   23.585   15.418   0.7847   15.732   0.7496 -0.3145485 1.085202 
1 1 1    2   18   34 o   5.0938   1.0524   26.864   11.432   32.232   16.908   22.344   15.516   5.5048   1.4965   4.6828   1.4800 0.8220248 2.104716 
1 1 1    2   18   35 o   27.845   0.6808  802.114   35.049  741.243   61.586  831.273   42.625   26.973   1.1416   28.718   0.7421 -1.744888 1.361647 
1 1 1    2   18   36 o   14.409   0.6892  202.368   18.698  235.589   33.521  187.363   22.528   15.203   1.1024   13.615   0.8273 1.588917 1.378327 
1 1 1    2   18   37 o   14.522   0.6810  211.051   18.773  224.671   32.501  204.233   22.996   14.834   1.0955   14.210   0.8092 0.6240368 1.361977 
1 1 1    2   18   38 o   9.4999   0.8747   94.545   15.386   88.827   27.017   97.290   18.718   9.2266   1.4641   9.7732   0.9576 -0.5466013 1.749453 
1 1 1    2   18   39 o   15.116   0.6872  235.203   19.613  228.881   33.554  238.483   24.172   14.903   1.1258   15.328   0.7885 -0.4257059 1.374430 
1 1 1    2   18   40 o   15.769   0.5647  252.922   17.804  253.904   25.544  251.994   24.829   15.795   0.8086   15.742   0.7886 0.5283165E-01 1.129474 
1 1 1    2   18   41 o   22.571   0.5266  518.636   23.754  493.836   33.546  543.577   33.641   22.021   0.7617   23.122   0.7275 -1.100744 1.053277 
1 1 1    2   18   42 o   15.853   0.5584  256.895   17.691  270.658   25.165  243.447   24.875   16.280   0.7729   15.426   0.8063 0.8541746 1.116858 
1 1 1    2   18   43 o   4.1550   1.0448   16.880   10.982   21.003   15.966   13.177   15.129   4.4564   1.5069   3.8537   1.4477 0.6026518 2.089664 
1 1 1    2   18   44 o   3.7955   0.9826   9.8737   10.857   25.366   15.847  -3.8326   14.905   4.7397   1.4955   2.8513   1.2750 1.888359 1.965237 
1 1 1    2   18   45 o   9.2561   0.7029   90.511   12.989   98.249   18.750   83.372   18.010   9.6471   0.9718   8.8652   1.0158 0.7819357 1.405774 
1 1 1    2   18   46 o   6.0872   1.1369   42.734   13.379   37.218   16.255   54.316   23.556   5.6051   1.4418   6.5693   1.7582 -0.9641171 2.273774 
1 1 1    2   18   47 o   2.6327   0.8687 -19.8818   12.665   1.7306   16.222 -53.6105   20.266   3.1393   1.3699   2.1262   1.0687 1.013161 1.737452 
1 1 1    2   19    0 o   20.579   0.5048  442.335   17.844  461.759   20.768  387.552   34.878   21.484   0.4833   19.673   0.8864 1.811375 1.009660 
1 1 1    2   19    1 o   28.438   0.5828  871.664   28.077  937.126   32.782  691.420   54.396   30.605   0.5356   26.270   1.0353 4.334604 1.165630 
1 1 1    2   19    2 o   32.165   0.5676  1048.81   32.309  1064.22   37.885  1007.72   61.869   32.613   0.5808   31.718   0.9753 0.8946667 1.135149 
1 1 1    2   19    3 o   73.904   1.0121  5561.57  130.050  5646.84  151.094  5317.82  255.465   75.079   1.0062   72.728   1.7563 2.351303 2.024132 
1 1 1    2   19    4 o   20.026   0.4722  401.393   17.521  401.473   21.123  401.219   31.370   20.032   0.5272   20.020   0.7835 0.1213646E-01 0.9443492 
1 1 1    2   19    5 o   39.859   0.6286  1591.74   45.066  1592.78   53.173  1589.09   84.911   39.894   0.6664   39.824   1.0661 0.6995773E-01 1.257230 
1 1 1    2   19    6 o   39.631   0.6398  1592.42   45.219  1616.83   53.274  1529.53   85.527   40.194   0.6627   39.068   1.0946 1.125988 1.279561 
1 1 1    2   19    7 o   26.524   0.6756  705.979   35.531  694.749   53.667  714.744   47.411   26.333   1.0190   26.716   0.8873 -0.3823395 1.351178 
1 1 1    2   19    8 o   8.6333   0.6592   73.507   11.236   81.718   17.661   67.923   14.564   9.0313   0.9778   8.2352   0.8843 0.7960825 1.318315 
1 1 1    2   19    9 f   39.238   0.8158  1545.91   63.916  1500.80   92.216  1587.62   88.669   38.682   1.1920   39.793   1.1141 -1.110680 1.631590 
1 1 1    2   19   10 f   31.122   0.7383  973.865   45.812  904.118   65.673  1039.98   63.939   30.030   1.0935   32.214   0.9924 -2.184654 1.476664 
1 1 1    2   19   11 o   14.928   0.6572  223.841   19.567  206.878   27.884  240.297   27.464   14.368   0.9703   15.488   0.8866 -1.119761 1.314410 
1 1 1    2   19   12 o   14.197   0.6679  201.979   18.965  201.042   26.794  202.921   26.847   14.164   0.9458   14.230   0.9433 -0.6612587E-01 1.335847 
1 1 1    2   19   13 o   11.955   0.6775  143.270   16.189  142.762   23.304  143.743   22.507   11.934   0.9764   11.976   0.9397 -0.4202938E-01 1.355092 
1 1 1    2   19   14 o   38.062   0.8147  1454.32   61.981  1475.34   86.615  1432.27   88.731   38.347   1.1294   37.778   1.1744 0.5689392 1.629300 
1 1 1    2   19   15 o   20.094   0.9635  404.857   38.722   0.0000   0.0000  404.857   38.722  ?   ?    20.094   0.9635      ?      ? 
1 1 1    2   19   16 o   21.438   0.7140  460.124   30.562  498.681   44.352  425.265   42.172   22.292   0.9948   20.583   1.0244 1.708385 1.427968 
1 1 1    2   19   17 o   47.547   0.9349  2287.19   88.466  2471.71  122.883  2088.66  127.462   49.567   1.2396   45.527   1.3999 4.040024 1.869794 
1 1 1    2   19   18 o   17.314   0.6924  300.855   23.970  310.553   34.299  291.598   33.512   17.587   0.9751   17.041   0.9833 0.5457497 1.384791 
1 1 1    2   19   19 o   42.830   0.7419  1852.62   60.319  1816.37  102.465  1871.85   74.618   42.472   1.2063   43.188   0.8639 -0.7162819 1.483701 
1 1 1    2   19   20 o   9.1786   0.6122   84.989   11.183   78.839   16.233   90.544   15.429   8.8588   0.9162   9.4983   0.8122 -0.6395683 1.224369 
1 1 1    2   19   21 o   12.928   0.5353  168.238   13.792  159.499   20.013  176.143   19.034   12.605   0.7938   13.251   0.7182 -0.6459265 1.070510 
1 1 1    2   19   22 o   14.634   0.7457  214.951   21.824  214.951   21.824   0.0000   0.0000   14.634   0.7457  ?   ?       ?      ? 
1 1 1    2   19   23 o   17.643   0.7172  312.326   25.306  312.326   25.306   0.0000   0.0000   17.643   0.7172  ?   ?       ?      ? 
1 1 1    2   19   24 o   17.442   0.7137  305.331   24.898  305.331   24.898   0.0000   0.0000   17.442   0.7137  ?   ?       ?      ? 
1 1 1    2   19   25 o   24.351   0.7214  595.518   35.136  595.518   35.136   0.0000   0.0000   24.351   0.7214  ?   ?       ?      ? 
1 1 1    2   19   26 o   19.109   0.7197  366.667   27.504  366.667   27.504   0.0000   0.0000   19.109   0.7197  ?   ?       ?      ? 
1 1 1    2   19   27 o   24.496   0.7244  602.751   35.488  602.751   35.488   0.0000   0.0000   24.496   0.7244  ?   ?       ?      ? 
1 1 1    2   19   28 o   10.875   0.8004  117.458   15.833  114.271   18.711  125.495   29.714   10.648   0.8786   11.102   1.3382 -0.4541655 1.600816 
1 1 1    2   19   29 f   33.848   0.6713  1157.52   43.005  1159.40   52.925  1153.87   73.783   33.941   0.7797   33.756   1.0929 0.1851540 1.342503 
1 1 1    2   19   30 o   23.091   0.6222  543.354   27.262  556.203   33.834  519.570   46.030   23.517   0.7194   22.666   1.0154 0.8513775 1.244412 
1 1 1    2   19   31 o   29.811   0.6396  889.117   36.316  871.564   44.765  922.909   62.110   29.425   0.7607   30.197   1.0284 -0.7723293 1.279147 
1 1 1    2   19   32 o   8.9936   0.7342   82.285   13.071   68.239   18.323   96.837   18.650   8.1997   1.1173   9.7875   0.9527 -1.587849 1.468376 
1 1 1    2   19   33 o   26.178   0.5232  690.565   27.378  714.424   38.627  666.479   38.810   26.636   0.7251   25.720   0.7545 0.9166355 1.046419 
1 1 1    2   19   34 o   25.659   0.6684  677.727   31.700  636.787   55.999  697.034   38.455   25.015   1.1193   26.302   0.7310 -1.287849 1.336883 
1 1 1    2   19   35 o   4.3766   1.1647   15.692   12.988   10.679   25.005   17.544   15.199   4.4712   1.8070   4.2820   1.4701 0.1891813 2.329429 
1 1 1    2   19   36 o   27.068   0.6509  724.977   33.221  798.529   58.754  690.410   40.278   27.994   1.0494   26.142   0.7704 1.851686 1.301799 
1 1 1    2   19   37 o   18.142   0.6546  333.162   22.364  338.971   38.935  330.302   27.321   18.210   1.0690   18.074   0.7558 0.1360683 1.309215 
1 1 1    2   19   38 o   12.156   0.7495  147.067   17.087  165.040   30.633  138.948   20.588   12.630   1.2127   11.682   0.8812 0.9488602 1.499029 
1 1 1    2   19   39 o   12.960   0.6020  171.238   15.594  167.750   22.289  174.581   21.825   12.826   0.8689   13.095   0.8334 -0.2686834 1.203939 
1 1 1    2   19   40 o   13.109   0.5942  175.327   15.559  188.104   22.441  163.500   21.591   13.573   0.8267   12.645   0.8537 0.9274006 1.188375 
1 1 1    2   19   41 o   10.875   0.6476  121.916   14.050  116.164   20.258  127.249   19.504   10.615   0.9542   11.136   0.8757 -0.5213804 1.295165 
1 1 1    2   19   42 f   12.052   0.6145  149.334   14.790  161.106   21.330  138.435   20.524   12.515   0.8522   11.589   0.8855 0.9268007 1.228958 
1 1 1    2   19   43 o   8.6087   0.7390   78.053   12.701   75.688   18.322   80.240   17.622   8.4678   1.0818   8.7495   1.0070 -0.2817707 1.478011 
1 1 1    2   19   44 o   5.1831   0.9149   30.359   11.120   8.1580   16.279   49.780   15.225   3.5505   1.4494   6.8157   1.1169 -3.265208 1.829820 
1 1 1    2   19   45 o   7.9545   0.7740   68.705   12.194   61.120   17.728   75.516   16.799   7.4857   1.1841   8.4233   0.9972 -0.9375353 1.548073 
1 1 1    2   19   46 o   5.4062   1.0320   26.901   12.651   6.8712   15.508   66.762   21.877   3.3590   1.3972   7.4534   1.5191 -4.094397 2.063924 
1 1 1    2   19   47 f   3.6775   1.0841   9.9260   13.601   16.414   17.152  -1.0626   22.322   3.9450   1.5268   3.4101   1.5396 0.5348721 2.168283 
1 1 1    2   20    0 o   19.712   0.4741  380.546   16.523  371.444   19.182  406.724   32.529   19.268   0.4978   20.155   0.8070 -0.8865681 0.9481450 
1 1 1    2   20    1 o   92.368   1.2473  8776.33  197.652  8969.65  228.576  8203.38  393.512   94.576   1.2084   90.161   2.1823 4.414833 2.494523 
1 1 1    2   20    2 o   11.487   0.4915  139.364   10.089  150.019   12.114  115.252   18.224   12.245   0.4946   10.728   0.8494 1.517342 0.9829027 
1 1 1    2   20    3 o   18.604   0.4827  352.807   16.272  361.994   19.423  331.184   29.800   19.021   0.5106   18.186   0.8193 0.8349495 0.9653631 
1 1 1    2   20    4 o   9.9983   0.4603   96.971   8.9382   88.119   11.168  112.748   14.909   9.3837   0.5951   10.613   0.7024 -1.229136 0.9205768 
1 1 1    2   20    5 o   52.016   0.7836  2801.02   71.186  2901.70   83.362  2529.93  136.796   53.833   0.7743   50.199   1.3625 3.633877 1.567161 
1 1 1    2   20    6 o   26.446   0.5105  699.812   24.850  699.258   29.792  701.076   45.053   26.434   0.5635   26.457   0.8514 -0.2267075E-01 1.021023 
1 1 1    2   20    7 o   42.388   0.6699  1818.75   50.470  1841.18   59.295  1759.77   96.154   42.887   0.6913   41.889   1.1477 0.9972763 1.339825 
1 1 1    2   20    8 o   24.994   0.5183  622.329   23.587  617.978   28.008  632.941   43.740   24.850   0.5635   25.137   0.8700 -0.2866516 1.036595 
1 1 1    2   20    9 o   50.502   0.7572  2562.08   66.976  2567.18   77.838  2547.55  131.449   50.632   0.7687   50.372   1.3048 0.2600937 1.514367 
1 1 1    2   20   10 o   61.746   0.9078  3904.16   96.400  3980.45  111.520  3678.67  191.737   63.029   0.8847   60.462   1.5856 2.566891 1.815693 
1 1 1    2   20   11 o   7.4899   0.6193   56.127   8.8079   55.947   10.859   56.471   15.058   7.4747   0.7264   7.5050   1.0032 -0.3032160E-01 1.238583 
1 1 1    2   20   12 o   21.010   0.5196  424.245   19.512  404.015   22.682  481.822   38.265   20.092   0.5645   21.928   0.8725 -1.836767 1.039177 
1 1 1    2   20   13 o   44.573   0.8812  1995.66   78.544  1951.57  110.419  2040.82  111.750   44.073   1.2527   45.072   1.2397 -0.9987221 1.762395 
1 1 1    2   20   14 o   37.846   0.8111  1440.02   61.349  1468.11   85.681  1410.47   87.881   38.229   1.1206   37.463   1.1729 0.7659950 1.622183 
1 1 1    2   20   15 o   30.823   0.7405  952.331   45.585  886.765   63.096  1023.92   65.930   29.713   1.0618   31.932   1.0324 -2.219090 1.480901 
1 1 1    2   20   16 o   24.751   1.0372  615.346   51.343   0.0000   0.0000  615.346   51.343  ?   ?    24.751   1.0372      ?      ? 
1 1 1    2   20   17 o   21.546   1.0349  466.540   44.595   0.0000   0.0000  466.540   44.595  ?   ?    21.546   1.0349      ?      ? 
1 1 1    2   20   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   20   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   20   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   20   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   20   22 o   12.060   0.8044  146.054   19.402  146.054   19.402   0.0000   0.0000   12.060   0.8044  ?   ?       ?      ? 
1 1 1    2   20   23 o   22.389   0.7085  503.133   31.727  503.133   31.727   0.0000   0.0000   22.389   0.7085  ?   ?       ?      ? 
1 1 1    2   20   24 o   17.828   0.5047  318.989   17.991  328.685   25.842  309.869   25.062   18.091   0.7142   17.566   0.7134 0.5253658 1.009464 
1 1 1    2   20   25 o   13.885   0.5325  195.112   14.675  173.212   21.216  215.201   20.320   13.128   0.8081   14.642   0.6939 -1.514600 1.065099 
1 1 1    2   20   26 o   20.461   0.6293  420.237   24.037  417.731   29.130  425.584   42.551   20.392   0.7143   20.531   1.0363 -0.1389179 1.258595 
1 1 1    2   20   27 o   17.439   0.6315  300.237   20.892  287.358   25.508  326.484   36.415   16.903   0.7545   17.976   1.0129 -1.072763 1.263035 
1 1 1    2   20   28 o   5.2687   0.9684   30.635   12.629   48.659   15.597  -3.6806   21.522   6.9289   1.1255   3.6085   1.5762 3.320418 1.936773 
1 1 1    2   20   29 o   16.369   0.6256  269.704   19.718  268.211   24.716  272.319   32.702   16.326   0.7570   16.412   0.9963 -0.8680725E-01 1.251206 
1 1 1    2   20   30 o   8.9911   0.8064   81.308   14.246   78.280   18.348   85.903   22.605   8.7930   1.0433   9.1892   1.2300 -0.3962030 1.612862 
1 1 1    2   20   31 f   17.126   0.6182  292.844   20.409  284.547   25.491  307.664   34.066   16.811   0.7582   17.441   0.9766 -0.6303329 1.236336 
1 1 1    2   20   32 o   17.796   0.5340  319.026   18.999  305.663   26.662  332.812   27.080   17.416   0.7654   18.177   0.7449 -0.7606812 1.068080 
1 1 1    2   20   33 o   10.530   0.6564  112.478   13.766  108.962   20.224  115.512   18.791   10.370   0.9751   10.690   0.8789 -0.3202572 1.312736 
1 1 1    2   20   34 o   10.766   0.7958  110.161   15.898  140.242   29.766   98.155   18.805   11.695   1.2726   9.8373   0.9558 1.857995 1.591540 
1 1 1    2   20   35 o   10.051   0.8519  101.122   15.550  109.335   29.302   97.903   18.346   10.281   1.4251   9.8221   0.9339 0.4584503 1.703874 
1 1 1    2   20   36 o   9.4893   0.9729   91.663   18.464   0.0000   0.0000   91.663   18.464  ?   ?    9.4893   0.9729      ?      ? 
1 1 1    2   20   37 o   5.7540   1.1282   37.566   13.299   27.418   23.443   42.381   16.148   5.2327   1.8241   6.2754   1.3280 -1.042741 2.256307 
1 1 1    2   20   38 o   15.906   0.6901  269.967   20.157  229.530   34.886  290.232   24.697   14.891   1.1714   16.921   0.7298 -2.030345 1.380121 
1 1 1    2   20   39 o   14.535   0.5687  215.442   16.524  212.434   23.626  218.322   23.118   14.431   0.8186   14.639   0.7896 -0.2086859 1.137340 
1 1 1    2   20   40 o   11.254   0.6390  129.873   14.324  146.494   20.694  114.586   19.847   11.956   0.8654   10.551   0.9405 1.405027 1.278095 
1 1 1    2   20   41 o   5.5897   1.0131   34.791   11.338   35.901   16.912   33.885   15.279   5.6584   1.4782   5.5209   1.3859 0.1375499 2.026264 
1 1 1    2   20   42 o   15.205   0.5544  237.748   16.805  260.956   23.924  215.140   23.612   15.955   0.7497   14.454   0.8168 1.501210 1.108712 
1 1 1    2   20   43 o   3.2880   0.9549   5.4183   10.342  -1.3449   15.430   10.936   13.937   3.0009   1.3220   3.5750   1.3783 -0.5741014 1.909804 
1 1 1    2   20   44 o   4.7539   1.0253   25.921   10.669   29.810   15.542   22.455   14.671   5.0553   1.4573   4.4524   1.4426 0.6028605 2.050526 
1 1 1    2   20   45 o   14.138   0.5714  209.538   16.155  212.251   22.916  206.857   22.777   14.231   0.8051   14.044   0.8109 0.1866150 1.142720 
1 1 1    2   20   46 o   4.9610   1.1575   31.282   13.343   33.652   16.985   27.460   21.566   5.2010   1.5304   4.7210   1.7370 0.4800444 2.315044 
1 1 1    2   21    0 o   59.866   0.8553  3640.97   88.260  3686.44  102.023  3505.74  175.958   60.668   0.8408   59.063   1.4896 1.605026 1.710505 
1 1 1    2   21    1 o   34.126   0.5856  1166.01   34.965  1165.62   40.584  1167.15   68.872   34.128   0.5946   34.125   1.0091 0.3089905E-02 1.171278 
1 1 1    2   21    2 o   27.126   0.5724  786.325   26.512  839.677   30.992  640.787   51.187   28.968   0.5349   25.285   1.0122 3.683283 1.144889 
1 1 1    2   21    3 o   35.959   0.6076  1312.09   38.504  1331.48   45.043  1259.47   74.201   36.473   0.6175   35.444   1.0467 1.028988 1.215283 
1 1 1    2   21    4 o   43.624   0.6712  1915.55   51.907  1925.48   60.777  1888.77   99.788   43.856   0.6929   43.393   1.1498 0.4629936 1.342478 
1 1 1    2   21    5 o   16.021   0.4886  271.054   14.287  296.361   17.494  220.359   24.759   17.210   0.5082   14.832   0.8347 2.377766 0.9772214 
1 1 1    2   21    6 o   23.604   0.4998  563.586   21.737  572.939   26.198  542.917   38.943   23.927   0.5474   23.280   0.8364 0.6469669 0.9996324 
1 1 1    2   21    7 o   41.912   0.6615  1786.15   49.340  1817.86   58.097  1704.08   93.457   42.611   0.6817   41.213   1.1338 1.398186 1.322991 
1 1 1    2   21    8 o   26.145   0.5196  681.905   24.846  678.086   29.610  690.994   45.676   26.029   0.5688   26.261   0.8696 -0.2319698 1.039133 
1 1 1    2   21    9 o   25.268   0.5158  629.490   23.765  615.810   28.150  663.430   44.338   24.805   0.5674   25.732   0.8615 -0.9269009 1.031618 
1 1 1    2   21   10 o   13.952   0.4799  183.754   12.586  164.703   15.069  227.700   22.886   12.827   0.5874   15.077   0.7590 -2.249882 0.9597172 
1 1 1    2   21   11 o   48.351   0.7526  2361.62   63.101  2376.84   73.044  2316.86  125.272   48.706   0.7498   47.995   1.3050 0.7111282 1.505125 
1 1 1    2   21   12 o   38.739   0.6341  1454.79   43.142  1402.91   49.775  1611.46   86.496   37.424   0.6650   40.054   1.0797 -2.630291 1.268104 
1 1 1    2   21   13 o   17.708   0.5706  305.008   19.407  282.995   23.914  347.467   33.212   16.806   0.7115   18.611   0.8923 -1.805433 1.141221 
1 1 1    2   21   14 o   47.951   1.3117  2316.05  125.794  2316.05  125.794   0.0000   0.0000   47.951   1.3117  ?   ?       ?      ? 
1 1 1    2   21   15 o   18.182   1.0219  332.188   37.161  332.188   37.161   0.0000   0.0000   18.182   1.0219  ?   ?       ?      ? 
1 1 1    2   21   16 o   22.496   0.9523  508.457   42.845  508.457   42.845   0.0000   0.0000   22.496   0.9523  ?   ?       ?      ? 
1 1 1    2   21   17 o   24.103   0.9666  584.070   46.599  584.070   46.599   0.0000   0.0000   24.103   0.9666  ?   ?       ?      ? 
1 1 1    2   21   18 o   25.258   0.9782  641.725   49.413  641.725   49.413   0.0000   0.0000   25.258   0.9782  ?   ?       ?      ? 
1 1 1    2   21   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   21   20 o   53.723   0.9958  2905.02  106.998   0.0000   0.0000  2905.02  106.998  ?   ?    53.723   0.9958      ?      ? 
1 1 1    2   21   21 o   11.661   0.7379  136.482   17.208   0.0000   0.0000  136.482   17.208  ?   ?    11.661   0.7379      ?      ? 
1 1 1    2   21   22 o   36.935   0.8084  1371.28   59.720   0.0000   0.0000  1371.28   59.720  ?   ?    36.935   0.8084      ?      ? 
1 1 1    2   21   23 o   13.996   0.7191  196.727   20.130   0.0000   0.0000  196.727   20.130  ?   ?    13.996   0.7191      ?      ? 
1 1 1    2   21   24 o   38.339   0.8231  1477.63   63.113   0.0000   0.0000  1477.63   63.113  ?   ?    38.339   0.8231      ?      ? 
1 1 1    2   21   25 o   18.504   0.7016  344.037   25.966   0.0000   0.0000  344.037   25.966  ?   ?    18.504   0.7016      ?      ? 
1 1 1    2   21   26 o   24.597   1.0512  611.829   51.712   0.0000   0.0000  611.829   51.712  ?   ?    24.597   1.0512      ?      ? 
1 1 1    2   21   27 o   12.043   1.1447  147.091   27.572   0.0000   0.0000  147.091   27.572  ?   ?    12.043   1.1447      ?      ? 
1 1 1    2   21   28 o   28.205   0.7486  805.084   42.172  798.962   58.082  811.910   61.330   28.100   1.0335   28.310   1.0832 -0.2104549 1.497110 
1 1 1    2   21   29 o   19.294   0.6041  370.314   22.503  356.708   28.110  394.594   37.551   18.827   0.7466   19.762   0.9501 -0.9356575 1.208291 
1 1 1    2   21   30 o   34.001   0.6794  1175.87   43.720  1190.97   53.962  1147.00   74.586   34.383   0.7847   33.619   1.1093 0.7640076 1.358774 
1 1 1    2   21   31 o   17.878   0.6076  314.623   21.141  289.948   26.552  357.352   34.941   16.959   0.7828   18.797   0.9294 -1.837418 1.215173 
1 1 1    2   21   32 o   5.1543   1.0391   28.198   11.299   24.280   16.584   31.592   15.436   4.8638   1.5292   5.4447   1.4073 -0.5808620 2.078216 
1 1 1    2   21   33 o   21.294   0.6462  451.045   25.906  483.969   45.703  435.458   31.446   21.813   1.0476   20.775   0.7568 1.038294 1.292374 
1 1 1    2   21   34 o   27.159   0.7468  744.577   40.564   0.0000   0.0000  744.577   40.564  ?   ?    27.159   0.7468      ?      ? 
1 1 1    2   21   35 o   15.481   0.6727  229.543   19.486  284.438   35.746  206.333   23.243   16.687   1.0711   14.276   0.8141 2.410824 1.345365 
1 1 1    2   21   36 o   12.757   0.6930  157.284   16.949  198.532   29.512  136.982   20.705   13.914   1.0605   11.600   0.8924 2.314407 1.386026 
1 1 1    2   21   37 o   26.260   0.6487  711.022   32.183  682.830   54.798  725.866   39.762   25.765   1.0634   26.755   0.7431 -0.9908829 1.297335 
1 1 1    2   21   38 o   23.575   0.6239  553.523   28.174  620.260   48.330  519.167   34.676   24.559   0.9839   22.591   0.7675 1.968092 1.247862 
1 1 1    2   21   39 o   3.9857   1.0367   14.377   10.899   11.676   16.287   16.568   14.668   3.8604   1.4895   4.1111   1.4423 -0.2506914 2.073357 
1 1 1    2   21   40 o   7.5183   0.8439   60.158   12.291   70.597   17.771   50.585   17.018   8.2274   1.0800   6.8091   1.2970 1.418252 1.687759 
1 1 1    2   21   41 o   12.007   0.6083  149.576   14.515  134.116   20.871  164.061   20.201   11.378   0.9172   12.637   0.7993 -1.259230 1.216605 
1 1 1    2   21   42 o   16.614   0.5398  284.705   17.911  305.069   25.597  265.167   25.072   17.209   0.7437   16.019   0.7826 1.189978 1.079577 
1 1 1    2   21   43 o   10.677   0.6360  119.489   13.562  127.701   19.353  111.564   19.012   11.050   0.8757   10.304   0.9226 0.7465534 1.272001 
1 1 1    2   21   44 o   4.0637   1.0176   16.824   10.745   25.915   15.670   8.7574   14.761   4.6900   1.4879   3.4375   1.3886 1.252582 2.035229 
1 1 1    2   21   45 o   8.0740   0.7402   71.126   11.921   67.735   17.174   74.279   16.560   7.8584   1.0927   8.2896   0.9989 -0.4312224 1.480456 
1 1 1    2   22    0 o   5.5602   0.5642   26.822   5.7929   20.713   6.7835   43.277   11.133   4.5479   0.7458   6.5725   0.8469 -2.024543 1.128499 
1 1 1    2   22    1 o   28.252   0.5412  801.154   26.726  803.025   31.026  795.774   52.619   28.327   0.5476   28.178   0.9337 0.1489105 1.082448 
1 1 1    2   22    2 o   16.141   0.4825  266.322   13.768  272.904   16.178  249.036   26.218   16.515   0.4898   15.767   0.8314 0.7479153 0.9649822 
1 1 1    2   22    3 o   30.616   0.5550  938.329   30.187  937.737   35.338  939.928   58.064   30.609   0.5772   30.622   0.9481 -0.1317024E-01 1.109977 
1 1 1    2   22    4 o   28.625   0.5493  838.966   27.920  861.673   32.914  780.704   52.723   29.342   0.5609   27.908   0.9446 1.433992 1.098550 
1 1 1    2   22    5 o   36.044   0.6126  1331.91   39.153  1369.05   46.131  1236.24   74.037   36.981   0.6237   35.106   1.0545 1.874516 1.225123 
1 1 1    2   22    6 o   40.399   0.6403  1651.30   46.208  1670.42   54.441  1602.04   87.391   40.844   0.6665   39.955   1.0936 0.8890610 1.280691 
1 1 1    2   22    7 o   37.091   0.6009  1372.17   40.352  1363.00   47.731  1395.14   75.543   36.894   0.6469   37.289   1.0129 -0.3953323 1.201877 
1 1 1    2   22    8 o   21.836   0.4914  479.129   19.837  481.584   23.904  473.697   35.554   21.933   0.5449   21.738   0.8178 0.1949234 0.9827071 
1 1 1    2   22    9 o   27.196   0.5741  740.564   31.229  740.564   31.229   0.0000   0.0000   27.196   0.5741  ?   ?       ?      ? 
1 1 1    2   22   10 o   30.465   0.5949  929.404   36.249  929.404   36.249   0.0000   0.0000   30.465   0.5949  ?   ?       ?      ? 
1 1 1    2   22   11 o   12.948   0.5669  167.877   14.680  167.877   14.680   0.0000   0.0000   12.948   0.5669  ?   ?       ?      ? 
1 1 1    2   22   12 f   5.1094   0.9331   27.022   9.1834   27.022   9.1834   0.0000   0.0000   5.1094   0.9331  ?   ?       ?      ? 
1 1 1    2   22   13 o   20.804   0.6808  433.766   28.328  433.766   28.328   0.0000   0.0000   20.804   0.6808  ?   ?       ?      ? 
1 1 1    2   22   14 o   14.802   1.0715  220.435   31.721  220.435   31.721   0.0000   0.0000   14.802   1.0715  ?   ?       ?      ? 
1 1 1    2   22   15 o   20.012   1.0113  402.845   40.474  402.845   40.474   0.0000   0.0000   20.012   1.0113  ?   ?       ?      ? 
1 1 1    2   22   16 o   7.8363   0.9369   63.297   14.292   58.341   20.607   67.890   19.838   7.4700   1.4314   8.2027   1.2093 -0.7326665 1.873829 
1 1 1    2   22   17 o   17.622   0.5694  299.412   19.203  354.384   33.341  272.127   23.490   18.776   0.8879   16.469   0.7132 2.307505 1.138827 
1 1 1    2   22   18 o   36.866   0.5670  1365.78   41.780  1407.72   58.741  1322.85   59.437   37.443   0.7844   36.290   0.8189 1.152931 1.133983 
1 1 1    2   22   19 o   18.649   0.4908  349.740   18.244  317.460   25.841  381.823   25.762   17.786   0.7264   19.512   0.6602 -1.725832 0.9815987 
1 1 1    2   22   20 o   23.187   0.4987  540.172   23.090  576.344   32.691  504.164   32.617   23.965   0.6821   22.409   0.7278 1.556273 0.9974205 
1 1 1    2   22   21 o   7.4708   0.7500   59.517   10.423   45.240   15.864   70.361   13.826   6.5775   1.2517   8.3642   0.8265 -1.786711 1.499926 
1 1 1    2   22   22 o   18.293   0.4950  337.137   18.039  308.955   25.829  363.977   25.206   17.540   0.7363   19.045   0.6617 -1.505642 0.9899549 
1 1 1    2   22   23 o   39.196   0.5865  1545.49   45.973  1569.89   64.834  1520.81   65.200   39.510   0.8205   38.883   0.8384 0.6273346 1.173087 
1 1 1    2   22   24 o   17.113   0.5047  294.698   17.253  286.542   24.835  302.306   23.985   16.882   0.7356   17.345   0.6914 -0.4636211 1.009498 
1 1 1    2   22   25 o   32.189   0.6807  1053.84   40.845  1024.11   71.717  1068.12   49.692   31.793   1.1279   32.584   0.7625 -0.7911186 1.361442 
1 1 1    2   22   26 o   4.3985   1.3483   19.787   12.985   0.0000   0.0000   19.787   12.985  ?   ?    4.3985   1.3483      ?      ? 
1 1 1    2   22   27 o   4.4207   1.6209   16.457   18.755   0.0000   0.0000   16.457   18.755  ?   ?    4.4207   1.6209      ?      ? 
1 1 1    2   22   28 o   22.104   1.0497  494.828   46.407   0.0000   0.0000  494.828   46.407  ?   ?    22.104   1.0497      ?      ? 
1 1 1    2   22   29 o   4.9052   1.6992   22.799   20.327   0.0000   0.0000   22.799   20.327  ?   ?    4.9052   1.6992      ?      ? 
1 1 1    2   22   30 o   23.015   0.9921  536.585   45.666   0.0000   0.0000  536.585   45.666  ?   ?    23.015   0.9921      ?      ? 
1 1 1    2   22   31 o   24.827   1.0001  625.144   49.660   0.0000   0.0000  625.144   49.660  ?   ?    24.827   1.0001      ?      ? 
1 1 1    2   22   32 o   24.777   1.0110  623.733   50.098   0.0000   0.0000  623.733   50.098  ?   ?    24.777   1.0110      ?      ? 
1 1 1    2   22   33 o   4.1809   1.4302   16.818   14.382   0.0000   0.0000   16.818   14.382  ?   ?    4.1809   1.4302      ?      ? 
1 1 1    2   22   34 o   10.576   0.9162  113.615   19.380   0.0000   0.0000  113.615   19.380  ?   ?    10.576   0.9162      ?      ? 
1 1 1    2   22   35 o   14.501   0.8072  213.357   23.409   0.0000   0.0000  213.357   23.409  ?   ?    14.501   0.8072      ?      ? 
1 1 1    2   22   36 f   6.9930   1.0531   60.429   14.102   29.159   24.121   76.667   17.382   5.3394   1.8509   8.6465   1.0052 -3.307071 2.106200 
1 1 1    2   22   37 o   13.508   0.7165  189.474   17.969  183.322   31.665  192.396   21.823   13.270   1.1931   13.746   0.7938 -0.4763279 1.433018 
1 1 1    2   22   38 o   3.7773   0.9495   9.0570   10.743 -10.1811   15.923   25.135   14.556   2.7487   1.2636   4.8059   1.4175 -2.057236 1.898940 
1 1 1    2   22   39 o   8.1599   0.7554   69.303   12.310   69.948   17.925   68.728   16.935   8.1877   1.0947   8.1321   1.0412 0.5559349E-01 1.510776 
1 1 1    2   22   40 o   15.420   0.5497  243.830   16.947  241.083   24.144  246.497   23.793   15.329   0.7875   15.510   0.7670 -0.1812868 1.099321 
1 1 1    2   22   41 o   5.4680   1.0130   34.075   11.191   37.400   16.563   31.283   15.179   5.7049   1.4489   5.2310   1.4162 0.4738874 2.026064 
1 1 1    2   22   42 o   8.9031   0.7025   83.575   12.488   90.099   18.257   77.840   17.118   9.2307   0.9889   8.5755   0.9981 0.6552315 1.405057 
1 1 1    2   22   43 o   7.3032   0.8322   59.210   11.802   54.564   17.116   63.421   16.295   6.9313   1.2819   7.6751   1.0616 -0.7438040 1.664402 
1 1 1    2   22   44 o   5.9751   0.9637   42.035   11.249   43.634   16.383   40.609   15.473   6.0741   1.3800   5.8761   1.3456 0.1979685 1.927430 
1 1 1    2   22   45 f   9.0240   0.7530   91.927   13.175   75.198   19.748  105.348   17.688   8.1397   1.2131   9.9082   0.8926 -1.768550 1.506061 
1 1 1    2   23    0 o   29.454   0.5572  875.379   28.313  881.170   32.687  857.982   56.655   29.668   0.5509   29.241   0.9688 0.4270897 1.114433 
1 1 1    2   23    1 o   11.214   0.4824  119.820   9.5706  113.364   11.046  139.264   19.170   10.642   0.5190   11.787   0.8132 -1.144636 0.9647059 
1 1 1    2   23    2 o   31.939   0.5567  998.817   31.434  973.065   36.477  1073.12   61.960   31.174   0.5851   32.703   0.9473 -1.529522 1.113409 
1 1 1    2   23    3 o   17.657   0.4707  303.744   15.028  292.949   17.643  332.273   28.683   17.107   0.5157   18.207   0.7877 -1.099718 0.9414692 
1 1 1    2   23    4 o   9.2936   0.5706   86.480   10.606   86.480   10.606   0.0000   0.0000   9.2936   0.5706  ?   ?       ?      ? 
1 1 1    2   23    5 o   62.281   0.8876  3890.90  110.559  3890.90  110.559   0.0000   0.0000   62.281   0.8876  ?   ?       ?      ? 
1 1 1    2   23    6 o   31.075   0.5977  967.059   37.148  967.059   37.148   0.0000   0.0000   31.075   0.5977  ?   ?       ?      ? 
1 1 1    2   23    7 o   21.291   0.5476  453.889   23.317  453.889   23.317   0.0000   0.0000   21.291   0.5476  ?   ?       ?      ? 
1 1 1    2   23    8 o   44.063   0.7091  1945.78   62.492  1945.78   62.492   0.0000   0.0000   44.063   0.7091  ?   ?       ?      ? 
1 1 1    2   23    9 o   5.2498   0.8037   27.641   8.4385   27.641   8.4385   0.0000   0.0000   5.2498   0.8037  ?   ?       ?      ? 
1 1 1    2   23   10 o   19.728   0.5406  389.748   21.329  389.748   21.329   0.0000   0.0000   19.728   0.5406  ?   ?       ?      ? 
1 1 1    2   23   11 o   67.942   0.9519  4638.06  129.351  4638.06  129.351   0.0000   0.0000   67.942   0.9519  ?   ?       ?      ? 
1 1 1    2   23   12 o   15.645   0.5577  246.904   16.853  250.672   21.328  240.639   27.499   15.812   0.6744   15.478   0.8883 0.3341980 1.115317 
1 1 1    2   23   13 o   44.157   0.8752  1967.36   77.274  1978.83  110.754  1956.47  107.868   44.278   1.2506   44.036   1.2248 0.2425575 1.750487 
1 1 1    2   23   14 o   33.729   0.7750  1148.16   52.193  1084.85   74.438  1209.38   73.201   32.804   1.1346   34.654   1.0562 -1.850292 1.550088 
1 1 1    2   23   15 o   40.701   0.8229  1671.27   66.690  1469.80   92.816  1886.30   95.888   38.149   1.2165   43.254   1.1084 -5.104603 1.645748 
1 1 1    2   23   16 o   36.325   0.6825  1343.52   46.879  1277.59   79.624  1378.49   57.997   35.596   1.1184   37.053   0.7826 -1.456680 1.365061 
1 1 1    2   23   17 o   15.356   0.5954  239.678   17.141  228.833   29.645  245.124   21.008   15.079   0.9830   15.633   0.6719 -0.5543108 1.190732 
1 1 1    2   23   18 o   13.051   0.5104  171.081   13.253  170.009   19.749  171.959   17.877   13.011   0.7589   13.091   0.6828 -0.7973862E-01 1.020898 
1 1 1    2   23   19 o   42.748   0.6088  1838.42   52.039  1796.45   73.170  1881.38   74.028   42.253   0.8658   43.244   0.8559 -0.9902534 1.217505 
1 1 1    2   23   20 o   13.550   0.5245  187.416   13.973  153.616   20.270  218.019   19.287   12.360   0.8200   14.740   0.6543 -2.379412 1.048990 
1 1 1    2   23   21 o   10.016   0.5909  100.564   11.801  104.625   17.512   97.187   15.971   10.199   0.8585   9.8328   0.8121 0.3661947 1.181790 
1 1 1    2   23   22 o   12.470   0.5398  156.200   13.449  159.765   19.547  152.995   18.534   12.603   0.7755   12.336   0.7512 0.2677689 1.079679 
1 1 1    2   23   23 o   25.091   0.5064  633.017   25.408  622.280   36.126  643.527   35.742   24.879   0.7260   25.304   0.7063 -0.4247818 1.012885 
1 1 1    2   23   24 o   33.869   0.5507  1154.56   37.301  1166.87   52.662  1142.17   52.840   34.051   0.7733   33.686   0.7843 0.3653183 1.101411 
1 1 1    2   23   25 o   29.808   0.5262  894.182   31.355  865.138   44.363  923.172   44.322   29.321   0.7565   30.295   0.7315 -0.9736385 1.052333 
1 1 1    2   23   26 o   4.9871   0.9566   25.228   9.8404   34.067   15.157   18.788   12.938   5.6674   1.3555   4.3068   1.3501 1.360619 1.913159 
1 1 1    2   23   27 o   6.8640   0.9760   47.324   12.690   37.734   16.037   63.392   20.757   5.9625   1.3731   7.7656   1.3874 -1.803117 1.952019 
1 1 1    2   23   28 o   10.813   0.7572  119.509   15.531  121.546   19.241  115.697   26.313   10.972   0.8768   10.654   1.2349 0.3174543 1.514496 
1 1 1    2   23   29 o   9.9327   0.8207  101.934   15.500  105.662   19.363   95.285   25.860   10.218   0.9474   9.6470   1.3403 0.5714674 1.641378 
1 1 1    2   23   30 o   8.5407   0.8237   73.473   13.904   68.784   18.099   80.224   21.718   8.2212   1.1007   8.8601   1.2256 -0.6389408 1.647352 
1 1 1    2   23   31 o   8.3187   0.8757   69.353   13.953   53.522   18.090   92.598   21.921   7.1135   1.3202   9.5240   1.1508 -2.410506 1.751346 
1 1 1    2   23   32 o   6.9759   1.1937   54.143   16.421   44.792   25.723   60.575   21.334   6.4248   1.8813   7.5270   1.4699 -1.102160 2.387469 
1 1 1    2   23   33 o   9.8151   0.9042   97.829   17.749   0.0000   0.0000   97.829   17.749  ?   ?    9.8151   0.9042      ?      ? 
1 1 1    2   23   34 o   3.7233   1.4501   9.6979   15.549   0.0000   0.0000   9.6979   15.549  ?   ?    3.7233   1.4501      ?      ? 
1 1 1    2   23   35 f   6.8012   1.3247   49.763   17.371   0.0000   0.0000   49.763   17.371  ?   ?    6.8012   1.3247      ?      ? 
1 1 1    2   23   36 o   12.592   0.8531  161.872   21.485   0.0000   0.0000  161.872   21.485  ?   ?    12.592   0.8531      ?      ? 
1 1 1    2   23   37 o   9.2672   1.0228   88.773   18.958   0.0000   0.0000   88.773   18.958  ?   ?    9.2672   1.0228      ?      ? 
1 1 1    2   23   38 f   6.5223   1.3477   46.720   16.999   0.0000   0.0000   46.720   16.999  ?   ?    6.5223   1.3477      ?      ? 
1 1 1    2   23   39 o   9.7618   0.9758   99.046   19.051   0.0000   0.0000   99.046   19.051  ?   ?    9.7618   0.9758      ?      ? 
1 1 1    2   23   40 o   6.1233   1.3645   42.362   16.283   0.0000   0.0000   42.362   16.283  ?   ?    6.1233   1.3645      ?      ? 
1 1 1    2   23   41 o   9.6760   0.9417   98.450   18.224   0.0000   0.0000   98.450   18.224  ?   ?    9.6760   0.9417      ?      ? 
1 1 1    2   23   42 o   8.8920   0.9639   83.914   17.141   0.0000   0.0000   83.914   17.141  ?   ?    8.8920   0.9639      ?      ? 
1 1 1    2   23   43 o   11.245   0.7482  132.595   15.775  151.566   28.278  124.025   19.007   11.670   1.2116   10.820   0.8783 0.8497295 1.496445 
1 1 1    2   23   44 o   8.0419   0.7446   71.184   11.951   70.393   17.385   71.894   16.456   7.9731   1.0902   8.1106   1.0145 -0.1374702 1.489218 
1 1 1    2   24    0 o   19.750   0.4963  390.492   19.603  390.492   19.603   0.0000   0.0000   19.750   0.4963  ?   ?       ?      ? 
1 1 1    2   24    1 o   23.379   0.5137  547.219   24.020  547.219   24.020   0.0000   0.0000   23.379   0.5137  ?   ?       ?      ? 
1 1 1    2   24    2 o   26.119   0.5388  683.113   28.147  683.113   28.147   0.0000   0.0000   26.119   0.5388  ?   ?       ?      ? 
1 1 1    2   24    3 o   12.413   0.5155  154.280   12.799  154.280   12.799   0.0000   0.0000   12.413   0.5155  ?   ?       ?      ? 
1 1 1    2   24    4 o   28.280   0.5621  800.927   31.791  800.927   31.791   0.0000   0.0000   28.280   0.5621  ?   ?       ?      ? 
1 1 1    2   24    5 o   30.219   0.5854  914.728   35.379  914.728   35.379   0.0000   0.0000   30.219   0.5854  ?   ?       ?      ? 
1 1 1    2   24    6 o   26.688   0.5652  713.406   30.168  713.406   30.168   0.0000   0.0000   26.688   0.5652  ?   ?       ?      ? 
1 1 1    2   24    7 o   8.1619   0.5004   65.193   7.9875   59.706   10.115   74.280   13.018   7.7182   0.6553   8.6056   0.7564 -0.8873935 1.000746 
1 1 1    2   24    8 o   44.539   0.7244  2004.90   61.747  2029.12   77.139  1961.69  103.020   44.954   0.8580   44.124   1.1674 0.8297119 1.448759 
1 1 1    2   24    9 o   43.105   0.7137  1883.66   58.868  1921.12   73.678  1817.52   97.892   43.741   0.8422   42.470   1.1525 1.271416 1.427427 
1 1 1    2   24   10 o   38.913   0.6187  1498.92   43.384  1470.70   51.022  1572.57   82.435   38.299   0.6661   39.526   1.0428 -1.227863 1.237375 
1 1 1    2   24   11 o   40.688   0.6303  1615.20   46.063  1556.72   53.847  1774.74   88.940   39.397   0.6834   41.979   1.0593 -2.582081 1.260630 
1 1 1    2   24   12 o   33.714   0.7547  1146.34   50.736  1129.92   74.408  1160.62   69.361   33.477   1.1113   33.950   1.0215 -0.4731979 1.509480 
1 1 1    2   24   13 f   24.574   0.6878  604.675   33.713  652.068   49.932  564.970   45.703   25.453   0.9808   23.695   0.9644 1.758299 1.375538 
1 1 1    2   24   14 o   36.392   0.7926  1333.52   57.639  1414.54   83.096  1258.38   80.020   37.459   1.1091   35.325   1.1326 2.134148 1.585258 
1 1 1    2   24   15 o   22.488   0.5672  496.054   24.349  547.242   41.997  470.135   29.885   23.329   0.9001   21.647   0.6903 1.681259 1.134331 
1 1 1    2   24   16 o   27.102   0.6040  739.264   31.016  736.582   53.115  740.651   38.207   27.041   0.9821   27.164   0.7033 -0.1229076 1.207957 
1 1 1    2   24   17 o   27.607   0.6168  779.730   32.111  727.437   54.547  807.463   39.723   26.856   1.0155   28.358   0.7004 -1.502169 1.233645 
1 1 1    2   24   18 o   13.844   0.5035  192.455   13.908  192.256   20.357  192.629   19.047   13.835   0.7357   13.852   0.6875 -0.1727676E-01 1.006928 
1 1 1    2   24   19 o   33.498   0.5399  1127.39   36.162  1094.94   51.071  1160.01   51.211   33.013   0.7735   33.984   0.7535 -0.9707565 1.079822 
1 1 1    2   24   20 o   35.802   0.5574  1289.16   39.912  1294.71   56.195  1283.51   56.696   35.881   0.7831   35.723   0.7936 0.1582031 1.114879 
1 1 1    2   24   21 f   8.4401   0.6494   72.893   10.771   64.825   16.258   79.204   14.379   8.0098   1.0149   8.8703   0.8105 -0.8604422 1.298834 
1 1 1    2   24   22 o   15.093   0.5175  230.646   15.510  208.357   22.532  250.720   21.383   14.389   0.7830   15.796   0.6768 -1.407797 1.034964 
1 1 1    2   24   23 o   30.402   0.5324  930.446   32.346  969.221   45.696  891.507   45.792   31.041   0.7361   29.762   0.7693 1.278524 1.064707 
1 1 1    2   24   24 o   28.039   0.5190  792.296   29.023  722.216   40.996  862.710   41.093   26.787   0.7652   29.292   0.7015 -2.504896 1.038072 
1 1 1    2   24   25 o   33.685   0.5486  1143.35   36.898  1065.87   52.026  1221.76   52.339   32.528   0.7997   34.841   0.7511 -2.312553 1.097126 
1 1 1    2   24   26 o   15.315   0.5271  239.405   15.915  202.987   23.225  271.641   21.851   14.191   0.8183   16.438   0.6646 -2.247457 1.054222 
1 1 1    2   24   27 o   18.444   0.5063  342.162   18.667  354.698   26.846  330.427   25.973   18.771   0.7151   18.117   0.7168 0.6538830 1.012516 
1 1 1    2   24   28 o   13.032   0.6987  174.881   17.196  181.211   21.318  163.089   29.095   13.405   0.7952   12.659   1.1492 0.7459192 1.397499 
1 1 1    2   24   29 o   4.1488   1.1024   13.601   12.542   18.026   16.260   7.1011   19.708   4.3726   1.5194   3.9251   1.5977 0.4475245 2.204826 
1 1 1    2   24   30 o   27.543   0.7458  765.330   41.085  765.330   41.085   0.0000   0.0000   27.543   0.7458  ?   ?       ?      ? 
1 1 1    2   24   31 o   16.845   0.6480  296.222   20.819  320.378   26.465  257.000   33.722   17.814   0.7428   15.876   1.0621 1.937843 1.296053 
1 1 1    2   24   32 o   14.292   0.7867  210.593   22.209  198.693   33.575  219.849   29.612   13.901   1.2077   14.683   1.0084 -0.7826309 1.573308 
1 1 1    2   24   33 o   17.896   0.6910  340.018   22.366  295.845   40.049  360.037   26.962   16.929   1.1829   18.864   0.7146 -1.934765 1.381974 
1 1 1    2   24   34 o   17.080   0.7071  309.870   21.553  274.071   39.612  324.925   25.688   16.251   1.2188   17.909   0.7172 -1.657961 1.414111 
1 1 1    2   24   35 o   6.3494   1.1044   46.700   13.944   32.845   24.416   53.406   16.987   5.5359   1.8636   7.1629   1.1857 -1.626975 2.208813 
1 1 1    2   24   36 o   11.708   0.7482  144.302   16.563  134.496   27.870  149.656   20.595   11.324   1.2306   12.093   0.8515 -0.7688789 1.496477 
1 1 1    2   24   37 o   19.710   0.6547  413.062   24.145  361.036   40.679  441.360   30.001   18.605   1.0932   20.815   0.7207 -2.209806 1.309381 
1 1 1    2   24   38 o   10.263   0.6790  109.775   13.808  127.504   19.649   92.481   19.407   11.114   0.8840   9.4127   1.0309 1.701449 1.357994 
1 1 1    2   24   39 o   16.927   0.5405  295.014   18.296  298.498   25.759  291.467   25.992   17.034   0.7561   16.821   0.7726 0.2121639 1.081046 
1 1 1    2   24   40 o   9.4400   0.9316  101.523   15.368   91.149   27.512  106.227   18.527   8.8169   1.6199   10.063   0.9206 -1.246220 1.863205 
1 1 1    2   24   41 o   6.6848   1.2983   50.769   16.732   0.0000   0.0000   50.769   16.732  ?   ?    6.6848   1.2983      ?      ? 
1 1 1    2   24   42 o   9.5620   0.9694   97.977   18.538   0.0000   0.0000   97.977   18.538  ?   ?    9.5620   0.9694      ?      ? 
1 1 1    2   24   43 o   3.2001   1.3380   6.1477   14.325   0.0000   0.0000   6.1477   14.325  ?   ?    3.2001   1.3380      ?      ? 
1 1 1    2   25    0 o   30.563   0.5632  935.755   34.424  935.755   34.424   0.0000   0.0000   30.563   0.5632  ?   ?       ?      ? 
1 1 1    2   25    1 o   11.334   0.4925  128.630   11.164  128.630   11.164   0.0000   0.0000   11.334   0.4925  ?   ?       ?      ? 
1 1 1    2   25    2 o   19.279   0.5077  379.257   16.867  385.805   19.518  359.947   33.519   19.628   0.4972   18.930   0.8854 0.6983261 1.015412 
1 1 1    2   25    3 o   26.020   0.5368  676.413   24.553  673.277   28.544  685.334   48.142   25.925   0.5505   26.114   0.9217 -0.1896973 1.073629 
1 1 1    2   25    4 o   42.755   0.6800  1852.06   50.710  1867.10   58.907  1808.98   99.654   43.151   0.6826   42.359   1.1763 0.7912941 1.359987 
1 1 1    2   25    5 o   18.876   0.5180  376.015   17.118  398.836   20.219  318.264   32.164   19.955   0.5066   17.796   0.9037 2.159283 1.036005 
1 1 1    2   25    6 o   24.500   0.5465  624.804   23.594  652.313   27.830  554.499   44.490   25.517   0.5453   23.483   0.9473 2.034285 1.093053 
1 1 1    2   25    7 o   15.625   0.5254  251.972   15.828  277.639   20.531  214.368   24.851   16.642   0.6168   14.608   0.8506 2.034691 1.050744 
1 1 1    2   25    8 o   29.381   0.7037  866.068   41.351  866.068   41.351   0.0000   0.0000   29.381   0.7037  ?   ?       ?      ? 
1 1 1    2   25    9 o   24.235   0.6708  589.119   32.516  589.119   32.516   0.0000   0.0000   24.235   0.6708  ?   ?       ?      ? 
1 1 1    2   25   10 o   27.778   0.5662  778.709   30.564  791.479   39.047  758.509   49.112   28.088   0.6951   27.468   0.8940 0.6200714 1.132404 
1 1 1    2   25   11 o   15.688   0.5072  245.092   15.834  229.596   21.127  264.950   23.916   15.128   0.6983   16.248   0.7360 -1.120181 1.014500 
1 1 1    2   25   12 o   19.931   0.6473  397.428   25.434  411.568   39.741  387.619   33.101   20.221   0.9827   19.641   0.8427 0.5801754 1.294501 
1 1 1    2   25   13 o   36.910   0.7866  1373.64   57.977  1395.05   84.698  1354.76   79.529   37.173   1.1392   36.648   1.0850 0.5245705 1.573268 
1 1 1    2   25   14 o   38.801   0.8148  1520.74   63.193  1545.04   91.211  1498.31   87.632   39.094   1.1666   38.508   1.1378 0.5855293 1.629585 
1 1 1    2   25   15 o   8.4386   0.7002   72.227   10.257   70.927   20.320   72.671   11.882   8.3700   1.2138   8.5073   0.6983 -0.1373072 1.400391 
1 1 1    2   25   16 o   23.543   0.5827  557.651   25.922  556.077   44.649  558.452   31.837   23.497   0.9501   23.589   0.6748 -0.9170914E-01 1.165348 
1 1 1    2   25   17 o   8.6543   0.5877   73.623   10.031   85.633   15.879   65.647   12.940   9.2268   0.8605   8.0818   0.8006 1.144972 1.175313 
1 1 1    2   25   18 f   27.832   0.5081  781.314   28.139  693.586   39.922  867.935   39.669   26.265   0.7600   29.398   0.6747 -3.132998 1.016235 
1 1 1    2   25   19 o   25.290   0.4982  642.721   25.199  651.602   35.845  634.042   35.433   25.463   0.7039   25.117   0.7054 0.3456917 0.9964769 
1 1 1    2   25   20 o   17.120   0.4873  294.670   16.648  292.679   24.327  296.424   22.832   17.063   0.7129   17.178   0.6646 -0.1147156 0.9745921 
1 1 1    2   25   21 o   7.0035   0.7529   51.705   9.8518   44.961   15.697   56.089   12.655   6.5468   1.2443   7.4602   0.8482 -0.9134269 1.505861 
1 1 1    2   25   22 o   35.458   0.5577  1266.05   39.539  1229.57   55.834  1302.74   56.001   34.942   0.7989   35.973   0.7784 -1.031116 1.115425 
1 1 1    2   25   23 o   9.9079   0.6049   98.064   11.902  116.222   17.713   83.119   16.070   10.739   0.8247   9.0767   0.8852 1.662541 1.209862 
1 1 1    2   25   24 o   26.596   0.5122  712.160   27.217  675.931   38.495  748.369   38.485   25.915   0.7427   27.277   0.7054 -1.361849 1.024344 
1 1 1    2   25   25 o   3.3852   0.9262   3.9277   9.4473   16.173   14.599  -4.8949   12.392   4.1602   1.4400   2.6102   1.1652 1.549966 1.852432 
1 1 1    2   25   26 o   4.0740   0.9654   16.183   9.5938   7.4954   15.670   21.392   12.134   3.6310   1.4430   4.5171   1.2830 -0.8860953 1.930879 
1 1 1    2   25   27 o   30.776   0.5355  955.585   32.924  906.285   46.673  1004.42   46.451   29.978   0.7784   31.574   0.7356 -1.595478 1.071020 
1 1 1    2   25   28 o   18.405   0.6328  339.043   22.116  330.748   27.145  355.421   38.144   18.108   0.7495   18.702   1.0198 -0.5946541 1.265587 
1 1 1    2   25   29 o   15.975   0.6451  253.560   19.802  241.071   24.525  276.956   33.567   15.447   0.7938   16.503   1.0170 -1.055945 1.290143 
1 1 1    2   25   30 o   7.8642   1.0014   69.983   14.339   81.937   18.108   49.887   23.478   8.9704   1.0093   6.7580   1.7298 2.212368 2.002707 
1 1 1    2   25   31 o   12.420   0.6682  153.628   16.315  139.719   20.887  175.392   26.128   11.727   0.8906   13.113   0.9963 -1.385981 1.336324 
1 1 1    2   25   32 o   15.084   0.7675  230.956   22.995  271.000   34.640  199.410   30.746   16.245   1.0661   13.922   1.1042 2.323230 1.534900 
1 1 1    2   25   33 o   14.585   0.7887  216.927   22.839  241.711   34.955  198.464   30.170   15.291   1.1430   13.878   1.0870 1.413685 1.577316 
1 1 1    2   25   34 o   7.5952   1.0309   59.512   15.660   0.0000   0.0000   59.512   15.660  ?   ?    7.5952   1.0309      ?      ? 
1 1 1    2   25   35 o   13.614   0.7086  197.781   17.584  174.675   31.156  208.582   21.301   12.914   1.2062   14.314   0.7441 -1.399660 1.417273 
1 1 1    2   25   36 o   9.8415   0.8592  107.139   15.258   88.539   26.807  116.053   18.558   9.0564   1.4800   10.627   0.8732 -1.570362 1.718375 
1 1 1    2   25   37 o   5.0783   0.9550   28.330   11.247   8.1517   16.270   46.796   15.565   3.6095   1.4580   6.5471   1.2339 -2.937541 1.910059 
1 1 1    2   25   38 f   13.472   0.5748  188.102   15.415  207.919   21.773  168.185   21.827   14.210   0.7661   12.734   0.8571 1.475834 1.149557 
1 1 1    2   25   39 o   4.9349   1.0047   27.760   10.966   17.147   15.532   38.309   15.485   4.0829   1.4784   5.7869   1.3608 -1.703962 2.009336 
1 1 1    2   25   40 o   9.4069   0.6849   93.869   12.859   86.716   18.054  101.236   18.320   9.0252   1.0002   9.7886   0.9358 -0.7634354 1.369708 
1 1 1    2   25   41 o   5.8841   0.9812   40.903   11.362   42.637   16.204   39.226   15.936   6.0167   1.3764   5.7515   1.3988 0.2652307 1.962478 
1 1 1    2   25   42 o   3.7481   1.0079   14.290   10.501   17.383   15.016   11.329   14.691   3.9592   1.4506   3.5369   1.3998 0.4223161 2.015850 
1 1 1    2   26    0 o   19.676   0.5063  384.711   17.068  381.232   19.566  395.786   34.908   19.509   0.5015   19.843   0.8796 -0.3341236 1.012524 
1 1 1    2   26    1 o   10.758   0.4898  108.696   9.2333  101.520   10.576  131.691   18.933   10.066   0.5253   11.449   0.8268 -1.383025 0.9795705 
1 1 1    2   26    2 o   18.871   0.4962  353.296   16.246  349.326   18.727  365.373   32.662   18.674   0.5014   19.068   0.8565 -0.3932076 0.9924585 
1 1 1    2   26    3 o   28.120   0.5293  765.161   26.412  733.946   30.619  855.923   52.210   27.062   0.5657   29.178   0.8947 -2.115322 1.058533 
1 1 1    2   26    4 o   4.9395   0.7107   28.086   6.2698   32.527   7.5070   17.843   11.400   5.6949   0.6591   4.1840   1.2593 1.510901 1.421376 
1 1 1    2   26    5 o   13.890   0.5233  205.166   12.698  219.516   15.026  169.309   23.751   14.803   0.5075   12.976   0.9152 1.827538 1.046504 
1 1 1    2   26    6 o   40.098   0.7049  1642.18   53.227  1692.54   65.662  1545.67   90.895   41.054   0.7997   39.142   1.1611 1.912273 1.409841 
1 1 1    2   26    7 o   35.601   0.7528  1272.18   53.603  1272.18   53.603   0.0000   0.0000   35.601   0.7528  ?   ?       ?      ? 
1 1 1    2   26    8 o   20.537   0.6507  422.973   26.725  422.973   26.725   0.0000   0.0000   20.537   0.6507  ?   ?       ?      ? 
1 1 1    2   26    9 o   35.737   0.7678  1282.51   54.874  1282.51   54.874   0.0000   0.0000   35.737   0.7678  ?   ?       ?      ? 
1 1 1    2   26   10 o   11.857   0.7089  141.131   16.812  141.131   16.812   0.0000   0.0000   11.857   0.7089  ?   ?       ?      ? 
1 1 1    2   26   11 o   10.476   0.6551  104.907   12.673  125.196   23.712   96.796   14.993   11.138   1.0645   9.8151   0.7638 1.322518 1.310174 
1 1 1    2   26   12 o   8.3873   0.7417   68.071   11.160   77.680   21.755   64.640   13.000   8.7568   1.2422   8.0177   0.8107 0.7391481 1.483329 
1 1 1    2   26   13 o   9.8692   0.7552  102.351   13.441   88.567   24.208  108.494   16.161   9.3477   1.2949   10.391   0.7776 -1.042921 1.510433 
1 1 1    2   26   14 o   16.163   0.5486  260.277   16.400  268.212   29.672  256.786   19.680   16.325   0.9088   16.001   0.6150 0.3239021 1.097291 
1 1 1    2   26   15 o   18.814   0.5711  361.347   19.739  342.014   35.362  370.097   23.790   18.422   0.9598   19.207   0.6193 -0.7850037 1.142251 
1 1 1    2   26   16 o   18.881   0.5661  358.659   19.941  358.841   35.235  358.574   24.187   18.863   0.9340   18.898   0.6399 -0.3543663E-01 1.132176 
1 1 1    2   26   17 o   3.6486   0.8731   10.999   7.3315   18.316   12.735   7.3718   8.9662   4.2620   1.3401   3.0352   1.1195 1.226778 1.746182 
1 1 1    2   26   18 o   7.6259   0.6310   58.416   9.4043   59.674   15.059   57.611   12.041   7.6866   0.9796   7.5653   0.7958 0.1213346 1.262092 
1 1 1    2   26   19 o   15.802   0.4883  250.860   15.396  253.064   22.613  248.956   21.021   15.864   0.7127   15.740   0.6677 0.1240330 0.9766328 
1 1 1    2   26   20 o   14.884   0.5002  224.237   14.781  207.040   21.725  239.060   20.170   14.344   0.7573   15.425   0.6538 -1.081665 1.000473 
1 1 1    2   26   21 o   18.892   0.4855  358.623   18.327  362.887   26.570  354.754   25.313   18.997   0.6993   18.787   0.6737 0.2103729 0.9710308 
1 1 1    2   26   22 o   23.224   0.4964  543.705   23.001  510.812   32.935  575.025   32.137   22.531   0.7309   23.917   0.6718 -1.385693 0.9927338 
1 1 1    2   26   23 o   17.458   0.5025  306.376   17.533  313.283   25.375  300.065   24.255   17.645   0.7191   17.271   0.7022 0.3737450 1.005044 
1 1 1    2   26   24 o   12.280   0.5616  152.468   13.694  148.413   20.484  155.743   18.412   12.126   0.8446   12.435   0.7403 -0.3092194 1.123185 
1 1 1    2   26   25 o   10.895   0.5976  121.729   12.811  104.013   18.917  136.739   17.412   10.139   0.9328   11.650   0.7473 -1.510365 1.195262 
1 1 1    2   26   26 o   15.703   0.5253  249.564   16.433  233.037   23.763  264.711   22.749   15.196   0.7819   16.210   0.7017 -1.014161 1.050545 
1 1 1    2   26   27 o   21.502   0.5091  465.907   21.889  478.498   31.318  453.883   30.605   21.786   0.7188   21.218   0.7212 0.5683575 1.018222 
1 1 1    2   26   28 f   25.216   0.5168  641.353   26.056  664.324   37.259  619.367   36.451   25.660   0.7260   24.773   0.7357 0.8864040 1.033612 
1 1 1    2   26   29 o   16.526   0.6627  280.853   20.670  288.065   25.541  267.160   35.192   16.883   0.7564   16.169   1.0883 0.7145729 1.325305 
1 1 1    2   26   30 o   19.491   0.6480  390.507   23.736  398.165   29.155  375.456   40.873   19.839   0.7348   19.143   1.0676 0.6960125 1.296010 
1 1 1    2   26   31 o   5.2954   1.1891   24.903   14.817   48.626   23.954   10.201   18.857   6.6075   1.7749   3.9832   1.5829 2.624267 2.378262 
1 1 1    2   26   32 f   7.3291   1.1720   58.601   16.473   64.719   26.398   54.700   21.082   7.6007   1.7696   7.0575   1.5371 0.5431871 2.343987 
1 1 1    2   26   33 o   5.0835   1.0664   25.561   14.746 -10.1879   23.117   50.090   19.148   3.4210   1.5535   6.7461   1.4615 -3.325114 2.132868 
1 1 1    2   26   34 o   9.1236   0.7864   81.038   13.611  104.997   24.364   70.167   16.411   10.005   1.2177   8.2426   0.9955 1.761885 1.572807 
1 1 1    2   26   35 o   9.0150   0.8261   81.996   13.819   94.676   25.376   76.651   16.477   9.4194   1.3470   8.6106   0.9568 0.8088369 1.652213 
1 1 1    2   26   36 o   6.2333   1.0840   42.670   12.488   47.795   23.309   40.607   14.790   6.3904   1.7653   6.0763   1.2584 0.3141437 2.167944 
1 1 1    2   26   37 o   3.9315   1.0090   13.673   10.426   22.939   16.054   6.9154   13.710   4.5541   1.5108   3.3089   1.3377 1.245188 2.017910 
1 1 1    2   26   38 o   3.6888   0.9946   11.040   10.254   18.404   15.804   5.6862   13.476   4.1814   1.4941   3.1962   1.3133 0.9851706 1.989248 
1 1 1    2   26   39 o   14.266   0.5648  211.564   16.081  231.353   23.232  193.359   22.283   14.919   0.7786   13.612   0.8185 1.307068 1.129642 
1 1 1    2   26   40 o   5.0594   1.0352   30.616   11.035   32.607   16.421   28.977   14.902   5.1901   1.4984   4.9287   1.4287 0.2614450 2.070395 
1 1 1    2   26   41 o   5.5027   0.9325   36.795   11.011   19.778   16.032   51.990   15.149   4.1520   1.5022   6.8534   1.1052 -2.701476 1.864980 
1 1 1    2   27    0 o   34.692   0.6075  1203.59   36.250  1197.59   41.676  1222.25   73.468   34.561   0.6029   34.822   1.0549 -0.2609138 1.215050 
1 1 1    2   27    1 o   26.291   0.5333  677.264   24.323  660.981   27.954  728.002   49.345   25.682   0.5442   26.900   0.9172 -1.217937 1.066504 
1 1 1    2   27    2 o   25.031   0.5252  621.357   22.810  613.706   26.289  644.667   45.886   24.748   0.5311   25.315   0.9063 -0.5669384 1.050481 
1 1 1    2   27    3 o   15.378   0.4950  237.375   13.280  237.417   15.395  237.252   26.254   15.394   0.5000   15.361   0.8545 0.3270912E-01 0.9900928 
1 1 1    2   27    4 o   3.9410   0.7447   15.925   5.6253   15.742   6.6999   16.361   10.356   3.8796   0.8833   4.0025   1.1992 -0.1228476 1.489425 
1 1 1    2   27    5 o   20.994   0.5147  444.418   19.067  446.511   22.268  438.665   36.914   21.108   0.5275   20.880   0.8839 0.2273045 1.029355 
1 1 1    2   27    6 o   26.515   0.6707  705.612   35.566  705.612   35.566   0.0000   0.0000   26.515   0.6707  ?   ?       ?      ? 
1 1 1    2   27    7 o   5.7432   0.9412   33.229   10.811   33.229   10.811   0.0000   0.0000   5.7432   0.9412  ?   ?       ?      ? 
1 1 1    2   27    8 o   17.877   0.6464  320.719   23.111  320.719   23.111   0.0000   0.0000   17.877   0.6464  ?   ?       ?      ? 
1 1 1    2   27    9 o   22.573   0.6641  511.368   29.979  511.368   29.979   0.0000   0.0000   22.573   0.6641  ?   ?       ?      ? 
1 1 1    2   27   10 o   45.156   0.8698  2051.12   78.557  2051.12   78.557   0.0000   0.0000   45.156   0.8698  ?   ?       ?      ? 
1 1 1    2   27   11 o   4.8629   1.6338   22.739   18.767   22.739   18.767   0.0000   0.0000   4.8629   1.6338  ?   ?       ?      ? 
1 1 1    2   27   12 o   25.523   1.0264  657.340   52.392  657.340   52.392   0.0000   0.0000   25.523   1.0264  ?   ?       ?      ? 
1 1 1    2   27   13 o   6.7990   0.8456   41.545   9.7308   60.853   20.814   36.145   11.008   7.6105   1.4197   5.9876   0.9192 1.622844 1.691286 
1 1 1    2   27   14 o   32.509   0.6404  1084.63   38.739  1012.17   67.504  1120.21   47.303   31.633   1.0670   33.385   0.7084 -1.751884 1.280765 
1 1 1    2   27   15 o   34.361   0.6301  1158.67   41.239  1292.99   71.619  1092.04   50.440   35.775   1.0010   32.947   0.7655 2.827572 1.260125 
1 1 1    2   27   16 o   17.454   0.5505  299.369   17.889  326.325   32.375  287.522   21.463   17.987   0.9000   16.920   0.6342 1.066853 1.100990 
1 1 1    2   27   17 o   12.825   0.5032  169.743   12.518  143.273   19.276  189.049   16.462   11.927   0.8080   13.723   0.5998 -1.795347 1.006332 
1 1 1    2   27   18 o   20.352   0.4796  418.085   19.430  391.935   28.283  441.458   26.739   19.741   0.7164   20.964   0.6378 -1.222412 0.9591064 
1 1 1    2   27   19 o   23.887   0.4894  574.776   23.334  549.285   33.575  598.593   32.453   23.369   0.7184   24.405   0.6649 -1.036507 0.9788455 
1 1 1    2   27   20 o   14.321   0.5029  207.282   14.284  197.543   21.328  215.205   19.236   14.008   0.7613   14.633   0.6573 -0.6252298 1.005764 
1 1 1    2   27   21 o   29.566   0.5206  881.479   30.720  823.556   43.701  938.068   43.194   28.597   0.7641   30.536   0.7073 -1.938759 1.041173 
1 1 1    2   27   22 o   17.397   0.4962  304.840   17.213  301.299   25.269  307.904   23.512   17.298   0.7304   17.496   0.6719 -0.1978569 0.9924596 
1 1 1    2   27   23 o   9.9558   0.5930   96.857   11.618  122.205   18.417   80.103   14.972   11.003   0.8369   8.9082   0.8404 2.095194 1.186010 
1 1 1    2   27   24 o   15.232   0.5199  236.311   15.664  210.031   23.050  258.861   21.351   14.426   0.7989   16.038   0.6657 -1.611791 1.039862 
1 1 1    2   27   25 o   14.424   0.5341  211.257   15.289  196.066   22.545  224.192   20.804   13.931   0.8092   14.917   0.6974 -0.9851456 1.068192 
1 1 1    2   27   26 o   9.8275   0.6326   96.516   12.297  119.189   18.504   78.586   16.455   10.853   0.8525   8.8021   0.9347 2.050867 1.265107 
1 1 1    2   27   27 o   8.8071   0.6922   80.450   11.936   67.970   17.840   90.564   16.061   8.1581   1.0934   9.4561   0.8492 -1.297976 1.384452 
1 1 1    2   27   28 o   3.3347   0.9141   5.4826   9.5472  -7.2743   14.741   14.701   12.531   2.7634   1.2491   3.9061   1.3349 -1.142737 1.828173 
1 1 1    2   27   29 o   6.1659   1.0468   45.210   13.490   58.980   16.750   19.786   22.760   7.5743   1.1057   4.7575   1.7779 2.816863 2.093686 
1 1 1    2   27   30 o   11.700   0.7298  141.647   16.360  144.587   20.540  136.546   27.057   11.914   0.8620   11.487   1.1777 0.4269142 1.459502 
1 1 1    2   27   31 o   14.779   0.8048  229.219   23.437  200.423   34.672  253.447   31.804   13.860   1.2508   15.699   1.0130 -1.838545 1.609534 
1 1 1    2   27   32 f   8.4399   1.0462   76.368   16.826   80.773   27.155   73.623   21.436   8.5128   1.6545   8.3670   1.2810 0.1458626 2.092474 
1 1 1    2   27   33 o   4.9536   1.1152   17.379   14.029   50.705   23.087  -2.1306   17.664   6.6706   1.7196   3.2366   1.4204 3.433969 2.230394 
1 1 1    2   27   34 o   3.4864   1.0567   1.9782   12.834   3.8253   20.765   0.8365   16.326   3.7345   1.5886   3.2382   1.3937 0.4963441 2.113301 
1 1 1    2   27   35 o   12.675   0.7072  171.172   16.284  158.421   29.365  176.835   19.569   12.209   1.2026   13.141   0.7446 -0.9317389 1.414454 
1 1 1    2   27   36 o   14.776   0.6961  232.308   19.221  237.703   23.561  221.574   33.235   15.174   0.7764   14.379   1.1557 0.7953281 1.392262 
1 1 1    2   27   37 o   6.8509   1.0209   52.263   13.242   45.773   16.718   63.193   21.695   6.3346   1.3602   7.3673   1.5227 -1.032757 2.041751 
1 1 1    2   27   38 o   8.8815   0.6801   83.165   12.033   89.955   18.013   77.694   16.170   9.1973   0.9793   8.5657   0.9439 0.6315804 1.360112 
1 1 1    2   27   39 o   5.0429   0.9669   29.192   10.363   41.967   15.475   18.806   13.954   5.9977   1.3254   4.0881   1.4083 1.909543 1.933871 
1 1 1    2   27   40 o   7.5325   0.7569   63.116   11.242   55.804   16.572   69.349   15.300   7.0533   1.1748   8.0117   0.9548 -0.9584599 1.513888 
1 1 1    2   28    0 f   25.207   0.5404  633.122   23.324  628.203   26.740  648.771   47.690   25.035   0.5341   25.380   0.9395 -0.3449478 1.080706 
1 1 1    2   28    1 o   13.247   0.5155  177.379   11.543  178.395   13.202  174.081   23.790   13.343   0.4947   13.150   0.9045 0.1928587 1.030981 
1 1 1    2   28    2 o   17.943   0.5433  341.631   16.250  358.203   18.697  290.451   32.857   18.908   0.4944   16.979   0.9676 1.928774 1.086586 
1 1 1    2   28    3 o   16.383   0.5099  274.648   14.326  279.704   16.545  259.499   28.638   16.708   0.4951   16.059   0.8917 0.6494999 1.019888 
1 1 1    2   28    4 o   14.151   0.4856  195.079   12.216  188.475   14.199  213.903   23.972   13.714   0.5177   14.587   0.8217 -0.8728323 0.9711407 
1 1 1    2   28    5 o   7.9427   0.5168   60.547   7.6071   56.334   9.0384   70.781   14.086   7.4951   0.6030   8.3903   0.8394 -0.8952188 1.033548 
1 1 1    2   28    6 f   21.550   0.6350  465.887   27.369  465.887   27.369   0.0000   0.0000   21.550   0.6350  ?   ?       ?      ? 
1 1 1    2   28    7 o   16.753   0.6314  281.575   21.154  281.575   21.154   0.0000   0.0000   16.753   0.6314  ?   ?       ?      ? 
1 1 1    2   28    8 o   15.424   0.6400  238.778   19.743  238.778   19.743   0.0000   0.0000   15.424   0.6400  ?   ?       ?      ? 
1 1 1    2   28    9 f   12.385   0.6805  154.078   16.856  154.078   16.856   0.0000   0.0000   12.385   0.6805  ?   ?       ?      ? 
1 1 1    2   28   10 o   6.6936   0.9329   45.196   12.489   45.196   12.489   0.0000   0.0000   6.6936   0.9329  ?   ?       ?      ? 
1 1 1    2   28   11 o   22.174   1.0015  496.701   44.414  496.701   44.414   0.0000   0.0000   22.174   1.0015  ?   ?       ?      ? 
1 1 1    2   28   12 o   10.707   1.1673  116.249   24.997  116.249   24.997   0.0000   0.0000   10.707   1.1673  ?   ?       ?      ? 
1 1 1    2   28   13 o   20.376   1.0062  419.640   41.004  419.640   41.004   0.0000   0.0000   20.376   1.0062  ?   ?       ?      ? 
1 1 1    2   28   14 o   16.072   0.6030  258.556   19.135  271.261   29.822  249.665   24.948   16.396   0.9094   15.747   0.7921 0.6492481 1.206037 
1 1 1    2   28   15 o   30.812   0.6030  937.000   35.062  1017.02   61.751  898.927   42.594   31.725   0.9732   29.899   0.7123 1.826918 1.206031 
1 1 1    2   28   16 o   4.5999   0.7879   17.290   6.8703   37.415   13.352   10.043   8.0123   5.9738   1.1594   3.2260   1.0672 2.747865 1.575733 
1 1 1    2   28   17 o   13.926   0.4767  191.688   13.133  216.924   20.503  174.131   17.102   14.687   0.6980   13.164   0.6496 1.523315 0.9534671 
1 1 1    2   28   18 o   8.5026   0.5849   73.144   9.5577   71.869   15.813   73.878   11.997   8.4344   0.9374   8.5708   0.6999 -0.1363602 1.169858 
1 1 1    2   28   19 o   31.599   0.5271  1005.45   33.303  998.706   47.609  1011.90   46.602   31.493   0.7559   31.706   0.7349 -0.2133865 1.054244 
1 1 1    2   28   20 o   17.293   0.4861  300.697   16.743  302.894   24.880  298.880   22.635   17.346   0.7172   17.240   0.6565 0.1059647 0.9722834 
1 1 1    2   28   21 o   24.037   0.4958  581.753   23.805  577.530   34.489  585.596   32.898   23.949   0.7201   24.124   0.6818 -0.1752071 0.9916503 
1 1 1    2   28   22 o   11.497   0.5653  137.421   12.573  112.855   19.283  155.589   16.583   10.561   0.9129   12.434   0.6668 -1.873450 1.130551 
1 1 1    2   28   23 o   11.673   0.5704  141.665   12.903  115.961   19.663  161.103   17.099   10.699   0.9189   12.648   0.6760 -1.949187 1.140777 
1 1 1    2   28   24 o   28.450   0.5206  816.548   29.611  813.483   42.447  819.453   41.327   28.394   0.7475   28.506   0.7249 -0.1115761 1.041233 
1 1 1    2   28   25 o   34.684   0.5598  1215.87   38.824  1253.95   55.267  1178.76   54.551   35.223   0.7845   34.144   0.7988 1.079037 1.119653 
1 1 1    2   28   26 o   8.8292   0.6694   78.281   11.712   86.466   18.104   72.390   15.359   9.2156   0.9823   8.4429   0.9096 0.7727213 1.338706 
1 1 1    2   28   27 o   13.804   0.5424  193.727   14.898  184.044   21.856  202.130   20.361   13.471   0.8112   14.138   0.7201 -0.6674814 1.084718 
1 1 1    2   28   28 o   14.876   0.5426  227.801   15.886  189.628   23.099  262.056   21.881   13.653   0.8459   16.099   0.6796 -2.445519 1.085111 
1 1 1    2   28   29 o   12.193   0.5842  152.177   14.126  143.424   21.022  159.383   19.074   11.855   0.8866   12.530   0.7611 -0.6753016 1.168496 
1 1 1    2   28   30 o   10.632   0.9444  133.438   16.672  154.425   20.256   89.371   29.353   12.304   0.8232   8.9609   1.7000 3.342697 1.888823 
1 1 1    2   28   31 o   6.4526   1.2388   47.138   16.420   52.317   23.812   42.443   22.673   6.7827   1.7452   6.1225   1.7587 0.6602268 2.477656 
1 1 1    2   28   32 o   4.8766   1.2059   22.233   14.156   34.916   23.773   15.265   17.621   5.5989   1.8375   4.1542   1.5620 1.444665 2.411735 
1 1 1    2   28   33 o   7.8528   1.0154   65.626   15.407   86.881   23.954   50.628   20.121   9.0112   1.3291   6.6944   1.5355 2.316736 2.030868 
1 1 1    2   28   34 o   7.8675   1.0542   73.669   15.597   48.394   23.971   92.227   20.540   6.3855   1.7997   9.3495   1.0985 -2.964072 2.108445 
1 1 1    2   28   35 f   20.036   0.6246  413.608   23.587  434.937   41.212  403.218   28.764   20.281   1.0160   19.792   0.7267 0.4891930 1.249145 
1 1 1    2   28   36 o   6.0388   0.8806   44.678   10.540   20.768   16.119   62.534   13.930   4.3548   1.5128   7.7229   0.9019 -3.368121 1.761266 
1 1 1    2   28   37 o   10.478   0.6055  115.099   12.648  117.662   18.724  112.947   17.153   10.568   0.8859   10.389   0.8256 0.1790695 1.210945 
1 1 1    2   28   38 o   15.962   0.5365  266.021   17.105  268.138   24.860  264.118   23.571   16.006   0.7766   15.918   0.7404 0.8816147E-01 1.072968 
1 1 1    2   28   39 o   2.7749   0.8578   0.0746   9.2474  -8.4023   14.981   5.2927   11.754   2.5951   1.2045   2.9548   1.2217 -0.3597467 1.715608 
1 1 1    2   29    0 o   16.790   0.5097  279.202   14.525  275.586   16.564  291.231   30.215   16.581   0.4995   17.000   0.8887 -0.4192638 1.019451 
1 1 1    2   29    1 o   24.766   0.5535  622.920   23.256  628.280   26.663  605.873   47.549   25.031   0.5326   24.501   0.9703 0.5294304 1.106902 
1 1 1    2   29    2 o   21.895   0.5279  478.053   19.881  474.271   22.842  489.875   40.381   21.748   0.5251   22.041   0.9160 -0.2934761 1.055872 
1 1 1    2   29    3 o   18.485   0.5261  349.898   16.620  355.992   19.161  331.390   33.394   18.843   0.5084   18.127   0.9211 0.7161884 1.052109 
1 1 1    2   29    4 o   13.153   0.4931  168.744   11.465  163.229   13.285  184.835   22.693   12.759   0.5206   13.548   0.8375 -0.7888823 0.9861751 
1 1 1    2   29    5 o   26.261   0.6168  726.931   29.619  783.665   36.159  611.224   51.638   27.935   0.6472   24.586   1.0501 3.348677 1.233548 
1 1 1    2   29    6 o   26.921   0.6725  728.081   36.210  728.081   36.210   0.0000   0.0000   26.921   0.6725  ?   ?       ?      ? 
1 1 1    2   29    7 o   23.995   0.6543  578.297   31.402  578.297   31.402   0.0000   0.0000   23.995   0.6543  ?   ?       ?      ? 
1 1 1    2   29    8 o   11.098   0.6861  123.765   15.228  123.765   15.228   0.0000   0.0000   11.098   0.6861  ?   ?       ?      ? 
1 1 1    2   29    9 o   27.968   0.6930  786.219   38.762  786.219   38.762   0.0000   0.0000   27.968   0.6930  ?   ?       ?      ? 
1 1 1    2   29   10 o   15.707   0.6591  247.887   20.706  247.887   20.706   0.0000   0.0000   15.707   0.6591  ?   ?       ?      ? 
1 1 1    2   29   11 o   9.9438   1.1921  100.420   23.707  100.420   23.707   0.0000   0.0000   9.9438   1.1921  ?   ?       ?      ? 
1 1 1    2   29   12 o   20.013   1.0094  405.032   40.402  405.032   40.402   0.0000   0.0000   20.013   1.0094  ?   ?       ?      ? 
1 1 1    2   29   13 o   10.498   1.0109  111.466   21.223  111.466   21.223   0.0000   0.0000   10.498   1.0109  ?   ?       ?      ? 
1 1 1    2   29   14 o   19.994   0.9192  403.640   36.759  403.640   36.759   0.0000   0.0000   19.994   0.9192  ?   ?       ?      ? 
1 1 1    2   29   15 o   30.738   1.0154  956.146   62.420  956.146   62.420   0.0000   0.0000   30.738   1.0154  ?   ?       ?      ? 
1 1 1    2   29   16 o   20.865   0.4599  436.656   19.078  445.564   28.720  429.621   25.524   21.050   0.6822   20.680   0.6171 0.3696556 0.9198818 
1 1 1    2   29   17 o   16.484   0.4634  272.354   15.118  279.074   23.241  267.425   19.905   16.654   0.6978   16.315   0.6100 0.3394547 0.9268273 
1 1 1    2   29   18 o   24.934   0.4855  623.397   24.168  664.923   35.483  587.463   33.008   25.705   0.6902   24.163   0.6830 1.542042 0.9710110 
1 1 1    2   29   19 o   21.081   0.4769  446.451   20.049  455.746   29.619  438.591   27.237   21.279   0.6960   20.883   0.6521 0.3960819 0.9537463 
1 1 1    2   29   20 o   7.5599   0.6747   60.653   9.4520   49.880   15.948   66.486   11.735   6.9967   1.1397   8.1231   0.7223 -1.126348 1.349317 
1 1 1    2   29   21 o   16.457   0.4915  270.862   16.106  294.422   24.205  252.142   21.576   17.092   0.7081   15.822   0.6818 1.270350 0.9829902 
1 1 1    2   29   22 o   4.1669   0.8869   18.852   8.4076   7.2379   14.719   24.477   10.243   3.5248   1.3992   4.8091   1.0901 -1.284252 1.773768 
1 1 1    2   29   23 f   20.517   0.4939  423.867   20.241  436.348   29.550  412.834   27.782   20.799   0.7104   20.236   0.6864 0.5623684 0.9878458 
1 1 1    2   29   24 o   15.807   0.5131  253.838   16.081  238.372   23.925  266.584   21.719   15.353   0.7791   16.261   0.6679 -0.9071121 1.026196 
1 1 1    2   29   25 o   16.151   0.5056  263.699   16.245  263.059   24.243  264.221   21.885   16.124   0.7517   16.178   0.6764 -0.5354118E-01 1.011245 
1 1 1    2   29   26 o   7.7953   0.7592   67.343   10.610   49.605   17.180   78.280   13.491   6.8038   1.3101   8.7868   0.7677 -1.983023 1.518409 
1 1 1    2   29   27 o   6.4978   0.8460   45.327   10.462   40.373   16.367   48.748   13.603   6.0981   1.3748   6.8975   0.9861 -0.7993717 1.691903 
1 1 1    2   29   28 o   17.924   0.5114  326.876   18.274  309.478   26.431  342.807   25.292   17.453   0.7572   18.394   0.6875 -0.9411983 1.022740 
1 1 1    2   29   29 f   18.721   0.5114  357.556   19.071  333.177   27.547  379.992   26.427   18.090   0.7614   19.352   0.6828 -1.262983 1.022718 
1 1 1    2   29   30 o   5.8990   1.2714   38.511   16.550   49.164   24.457   29.511   22.480   6.5477   1.8080   5.2504   1.7880 1.297259 2.542852 
1 1 1    2   29   31 o   9.9835   1.0336  110.625   19.452   82.191   27.765  138.036   27.261   8.5143   1.6901   11.453   1.1901 -2.938368 2.067108 
1 1 1    2   29   32 o   6.1989   1.2162   43.531   16.716   65.668   24.134   23.118   23.176   7.5743   1.6406   4.8235   1.7958 2.750764 2.432360 
1 1 1    2   29   33 o   10.429   0.8581  120.276   17.209   95.700   26.171  138.998   22.842   9.3429   1.4006   11.515   0.9919 -2.171949 1.716208 
1 1 1    2   29   34 o   3.8808   0.9760   9.5940   12.391 -24.6208   20.373   29.681   15.610   2.6950   1.2951   5.0666   1.4604 -2.371603 1.951979 
1 1 1    2   29   35 o   4.3996   1.1460   19.249   13.061   27.460   21.062   14.119   16.648   4.8874   1.7271   3.9118   1.5069 0.9756091 2.292055 
1 1 1    2   29   36 o   9.8735   0.6292  102.143   12.353  110.878   18.728   95.416   16.435   10.229   0.9155   9.5184   0.8633 0.7102118 1.258363 
1 1 1    2   29   37 f   5.8387   0.9202   40.469   10.426   34.901   15.882   44.685   13.822   5.3786   1.4454   6.2988   1.1391 -0.9201455 1.840327 
1 1 1    2   29   38 o   14.220   0.5460  212.880   15.507  219.427   22.650  207.104   21.275   14.413   0.7857   14.028   0.7583 0.3848848 1.091987 
1 1 1    2   30    0 o   8.3248   0.6374   75.674   8.2363   79.603   9.2598   60.788   18.022   8.9091   0.5197   7.7405   1.1642 1.168635 1.274883 
1 1 1    2   30    1 o   5.1335   0.7150   23.822   6.1147   20.736   6.8885   35.293   13.279   4.4721   0.7995   5.7950   1.1857 -1.322877 1.430079 
1 1 1    2   30    2 o   13.651   0.5533  197.630   12.511  206.456   14.344  169.558   25.581   14.349   0.4998   12.953   0.9874 1.395812 1.106700 
1 1 1    2   30    3 o   4.7917   0.7264   28.541   5.7084   32.174   6.4041   14.489   12.594   5.6624   0.5655   3.9209   1.3383 1.741578 1.452871 
1 1 1    2   30    4 o   15.630   0.5297  252.138   14.131  258.335   16.314  233.518   28.278   16.050   0.5082   15.210   0.9296 0.8404074 1.059463 
1 1 1    2   30    5 o   9.8663   0.6688   97.821   13.197   97.821   13.197   0.0000   0.0000   9.8663   0.6688  ?   ?       ?      ? 
1 1 1    2   30    6 o   20.894   0.6340  438.478   26.495  438.478   26.495   0.0000   0.0000   20.894   0.6340  ?   ?       ?      ? 
1 1 1    2   30    7 o   17.363   0.6330  302.800   21.982  302.800   21.982   0.0000   0.0000   17.363   0.6330  ?   ?       ?      ? 
1 1 1    2   30    8 o   31.112   0.7151  973.459   44.495  973.459   44.495   0.0000   0.0000   31.112   0.7151  ?   ?       ?      ? 
1 1 1    2   30    9 o   25.374   0.6717  647.113   34.090  647.113   34.090   0.0000   0.0000   25.374   0.6717  ?   ?       ?      ? 
1 1 1    2   30   10 o   31.943   1.0924  1034.24   69.790  1034.24   69.790   0.0000   0.0000   31.943   1.0924  ?   ?       ?      ? 
1 1 1    2   30   11 o   18.019   1.0087  328.499   36.350  328.499   36.350   0.0000   0.0000   18.019   1.0087  ?   ?       ?      ? 
1 1 1    2   30   12 o   9.2687   1.2619   87.510   23.392   87.510   23.392   0.0000   0.0000   9.2687   1.2619  ?   ?       ?      ? 
1 1 1    2   30   13 o   10.036   1.0499  102.066   21.073  102.066   21.073   0.0000   0.0000   10.036   1.0499  ?   ?       ?      ? 
1 1 1    2   30   14 o   4.6490   1.5337   21.408   16.553   21.408   16.553   0.0000   0.0000   4.6490   1.5337  ?   ?       ?      ? 
1 1 1    2   30   15 o   13.950   0.9661  197.008   26.955  197.008   26.955   0.0000   0.0000   13.950   0.9661  ?   ?       ?      ? 
1 1 1    2   30   16 o   18.955   0.6945  361.612   26.327  361.612   26.327   0.0000   0.0000   18.955   0.6945  ?   ?       ?      ? 
1 1 1    2   30   17 o   5.4247   0.8369   29.208   8.7293   42.543   14.237   21.175   11.050   6.3691   1.1604   4.4804   1.2064 1.888649 1.673873 
1 1 1    2   30   18 o   8.5019   0.5708   72.475   9.0507   74.434   16.102   71.570   10.943   8.5706   0.9394   8.4332   0.6488 0.1374445 1.141663 
1 1 1    2   30   19 o   6.2880   0.7458   42.264   8.0176   38.045   15.219   43.885   9.4327   5.9778   1.3092   6.5982   0.7148 -0.6204624 1.491636 
1 1 1    2   30   20 o   7.4696   0.8271   55.675   9.9022   62.051   21.585   53.975   11.144   7.6270   1.4683   7.3122   0.7620 0.3147588 1.654284 
1 1 1    2   30   21 o   14.545   0.4991  209.645   14.390  245.269   22.181  183.751   18.910   15.593   0.7113   13.498   0.7005 2.094590 0.9982867 
1 1 1    2   30   22 o   4.0315   0.8143   18.463   7.9895  -2.4634   14.851   26.987   9.4780   2.9931   1.3083   5.0699   0.9701 -2.076790 1.628687 
1 1 1    2   30   23 o   17.955   0.4963  330.036   17.565  290.428   26.093  362.856   23.752   16.938   0.7702   18.972   0.6260 -2.033789 0.9925362 
1 1 1    2   30   24 o   3.9453   0.8687   16.250   8.6506  -0.8949   14.975   24.836   10.598   3.0695   1.3279   4.8210   1.1204 -1.751539 1.737439 
1 1 1    2   30   25 o   6.8887   0.8424   57.776   10.165   28.916   16.591   75.118   12.861   5.1703   1.5101   8.6071   0.7471 -3.436775 1.684761 
1 1 1    2   30   26 o   5.2712   0.8974   31.680   9.5427   19.805   15.983   38.258   11.896   4.4349   1.5077   6.1075   0.9739 -1.672612 1.794861 
1 1 1    2   30   27 o   14.490   0.5156  213.421   14.844  213.025   22.288  213.736   19.899   14.465   0.7704   14.516   0.6854 -0.5105495E-01 1.031172 
1 1 1    2   30   28 o   8.9307   0.6462   83.001   11.206   76.936   17.744   87.025   14.452   8.6242   1.0287   9.2373   0.7823 -0.6130323 1.292374 
1 1 1    2   30   29 o   21.386   0.5055  466.150   21.593  452.833   31.036  478.644   30.062   21.078   0.7362   21.694   0.6929 -0.6157894 1.010976 
1 1 1    2   30   30 o   4.4711   1.0699   21.634   10.949   11.452   22.559   24.772   12.523   4.1992   1.7093   4.7430   1.2872 -0.5437698 2.139792 
1 1 1    2   30   31 o   10.757   0.9115  124.145   19.593  127.527   28.420  121.081   27.048   10.887   1.3052   10.627   1.2726 0.2602310 1.822945 
1 1 1    2   30   32 o   9.2140   1.0366   95.996   18.532   86.807   26.662  104.586   25.777   8.6495   1.6002   9.7785   1.3180 -1.129033 2.073113 
1 1 1    2   30   33 o   2.8243   0.9168  -7.6901   11.533 -15.6045   19.645  -3.5276   14.247   2.8635   1.3454   2.7851   1.2459 0.7840061E-01 1.833664 
1 1 1    2   30   34 o   4.2045   1.0773   18.341   12.506   4.4404   20.199   26.983   15.926   3.6014   1.5501   4.8076   1.4965 -1.206197 2.154618 
1 1 1    2   30   35 o   4.9179   0.9807   29.118   11.398   43.897   15.224   10.263   17.196   6.1780   1.2744   3.6578   1.4910 2.520207 1.961438 
1 1 1    2   30   36 o   8.3077   0.6950   74.611   11.407   73.768   17.431   75.242   15.087   8.2160   1.0608   8.3993   0.8981 -0.1833019 1.389913 
1 1 1    2   30   37 o   6.0211   0.8744   42.629   10.195   37.830   15.713   46.117   13.398   5.5627   1.4104   6.4795   1.0339 -0.9167380 1.748737 
1 1 1    2   31    0 o   16.437   0.5234  275.655   13.160  277.821   14.549  265.909   30.864   16.650   0.4369   16.224   0.9512 0.4263401 1.046748 
1 1 1    2   31    1 o   25.215   0.5221  616.359   20.988  601.689   23.313  679.094   48.212   24.498   0.4758   25.932   0.9296 -1.434494 1.044277 
1 1 1    2   31    2 o   17.799   0.5215  321.762   14.482  323.587   16.093  313.989   33.212   17.968   0.4478   17.631   0.9419 0.3371773 1.042918 
1 1 1    2   31    3 o   4.0507   0.7144   18.800   5.2975   20.993   5.9759   10.750   11.447   4.5707   0.6537   3.5307   1.2705 1.039978 1.428815 
1 1 1    2   31    4 f   36.705   0.7690  1356.41   56.454  1356.41   56.454   0.0000   0.0000   36.705   0.7690  ?   ?       ?      ? 
1 1 1    2   31    5 o   28.805   0.6818  834.157   39.275  834.157   39.275   0.0000   0.0000   28.805   0.6818  ?   ?       ?      ? 
1 1 1    2   31    6 f   19.668   0.6321  388.633   24.865  388.633   24.865   0.0000   0.0000   19.668   0.6321  ?   ?       ?      ? 
1 1 1    2   31    7 o   13.519   0.6431  183.660   17.388  183.660   17.388   0.0000   0.0000   13.519   0.6431  ?   ?       ?      ? 
1 1 1    2   31    8 f   10.536   0.6950  111.652   14.645  111.652   14.645   0.0000   0.0000   10.536   0.6950  ?   ?       ?      ? 
1 1 1    2   31    9 o   15.926   0.6473  254.946   20.617  254.946   20.617   0.0000   0.0000   15.926   0.6473  ?   ?       ?      ? 
1 1 1    2   31   10 o   17.108   1.0161  296.514   34.767  296.514   34.767   0.0000   0.0000   17.108   1.0161  ?   ?       ?      ? 
1 1 1    2   31   11 o   21.366   1.0173  462.687   43.469  462.687   43.469   0.0000   0.0000   21.366   1.0173  ?   ?       ?      ? 
1 1 1    2   31   12 o   11.679   1.1404  138.757   26.638  138.757   26.638   0.0000   0.0000   11.679   1.1404  ?   ?       ?      ? 
1 1 1    2   31   13 o   8.4787   1.1345   73.132   19.239   73.132   19.239   0.0000   0.0000   8.4787   1.1345  ?   ?       ?      ? 
1 1 1    2   31   14 o   19.830   0.9168  397.872   36.361  397.872   36.361   0.0000   0.0000   19.830   0.9168  ?   ?       ?      ? 
1 1 1    2   31   15 o   19.361   0.9226  379.637   35.726  379.637   35.726   0.0000   0.0000   19.361   0.9226  ?   ?       ?      ? 
1 1 1    2   31   16 o   11.108   0.8011  124.628   17.798  124.628   17.798   0.0000   0.0000   11.108   0.8011  ?   ?       ?      ? 
1 1 1    2   31   17 o   8.3723   0.9259   71.058   15.505   71.058   15.505   0.0000   0.0000   8.3723   0.9259  ?   ?       ?      ? 
1 1 1    2   31   18 o   13.208   0.5689  178.335   14.856  199.960   20.459  154.214   21.606   14.078   0.7266   12.339   0.8755 1.739406 1.137779 
1 1 1    2   31   19 o   13.365   0.5652  180.472   15.063  178.165   20.464  183.200   22.253   13.278   0.7706   13.453   0.8271 -0.1755886 1.130418 
1 1 1    2   31   20 o   12.220   0.4994  148.739   11.900  159.604   19.382  142.166   15.075   12.562   0.7714   11.878   0.6346 0.6845875 0.9988978 
1 1 1    2   31   21 o   5.0143   0.8123   31.207   7.8102   12.696   14.952   38.153   9.1590   3.8881   1.4434   6.1405   0.7458 -2.252469 1.624688 
1 1 1    2   31   22 o   9.5410   0.5812   94.394   10.575   85.635   17.381   99.541   13.324   9.1574   0.9490   9.9246   0.6713 -0.7671976 1.162446 
1 1 1    2   31   23 o   16.618   0.4922  280.504   16.201  271.890   24.462  287.234   21.624   16.375   0.7469   16.861   0.6412 -0.4864082 0.9844288 
1 1 1    2   31   24 o   5.3276   0.8618   32.805   8.9247   20.570   15.371   39.028   10.962   4.4730   1.4780   6.1822   0.8865 -1.709257 1.723523 
1 1 1    2   31   25 f   17.044   0.4981  294.589   16.885  297.119   25.275  292.551   22.691   17.097   0.7392   16.990   0.6678 0.1065884 0.9961410 
1 1 1    2   31   26 o   3.7380   0.9127   13.799   8.6524   3.8485   15.032   18.729   10.581   3.2980   1.3740   4.1779   1.2018 -0.8798444 1.825457 
1 1 1    2   31   27 o   8.3752   0.6641   71.243   10.930   77.817   17.427   66.979   14.033   8.6711   1.0049   8.0793   0.8685 0.5918293 1.328159 
1 1 1    2   31   28 o   3.4050   0.9143   9.1504   8.2060   11.130   14.196   8.1569   10.057   3.6675   1.3966   3.1424   1.1804 0.5250313 1.828605 
1 1 1    2   31   29 o   6.3957   0.8010   42.399   9.7480   49.532   16.133   38.297   12.234   6.7324   1.2440   6.0591   1.0095 0.6733594 1.602073 
1 1 1    2   31   30 o   6.7981   0.9843   47.605   11.468   60.035   23.707   43.807   13.103   7.1406   1.6869   6.4556   1.0149 0.6850519 1.968621 
1 1 1    2   31   31 o   4.6733   1.2039   23.681   14.691   19.526   21.956   27.050   19.767   4.4732   1.7285   4.8733   1.6763 -0.4000912 2.407826 
1 1 1    2   31   32 o   7.9692   1.0591   72.990   16.454   61.582   22.906   85.153   23.652   7.1813   1.6319   8.7571   1.3504 -1.575865 2.118196 
1 1 1    2   31   33 o   4.2748   1.1073   11.710   14.601   38.844   21.327 -12.2247   20.030   5.5850   1.7306   2.9647   1.3816 2.620341 2.214501 
1 1 1    2   31   34 o   5.0461   1.1392   31.538   12.924   28.488   20.943   33.414   16.424   4.8426   1.7210   5.2496   1.4932 -0.4070206 2.278497 
1 1 1    2   31   35 o   4.1019   0.9785   16.930   10.500   4.0897   14.258   32.142   15.519   3.0850   1.3144   5.1188   1.4500 -2.033803 1.957069 
1 1 1    2   32    0 o   19.939   0.4517  398.572   18.012  398.572   18.012   0.0000   0.0000   19.939   0.4517  ?   ?       ?      ? 
1 1 1    2   32    1 o   9.7632   0.4687   95.585   9.1519   95.585   9.1519   0.0000   0.0000   9.7632   0.4687  ?   ?       ?      ? 
1 1 1    2   32    2 o   9.5932   0.4755   92.294   9.1238   92.294   9.1238   0.0000   0.0000   9.5932   0.4755  ?   ?       ?      ? 
1 1 1    2   32    3 o   10.383   0.4709  108.108   9.7781  108.108   9.7781   0.0000   0.0000   10.383   0.4709  ?   ?       ?      ? 
1 1 1    2   32    4 o   18.688   0.6297  351.049   23.537  351.049   23.537   0.0000   0.0000   18.688   0.6297  ?   ?       ?      ? 
1 1 1    2   32    5 o   19.532   0.6349  383.525   24.802  383.525   24.802   0.0000   0.0000   19.532   0.6349  ?   ?       ?      ? 
1 1 1    2   32    6 o   3.1115   1.1295   8.1531   9.0746   8.1531   9.0746   0.0000   0.0000   3.1115   1.1295  ?   ?       ?      ? 
1 1 1    2   32    7 o   14.590   0.6400  214.036   18.676  214.036   18.676   0.0000   0.0000   14.590   0.6400  ?   ?       ?      ? 
1 1 1    2   32    8 o   22.493   0.6565  508.870   29.533  508.870   29.533   0.0000   0.0000   22.493   0.6565  ?   ?       ?      ? 
1 1 1    2   32    9 f   3.7477   1.2206   13.877   10.497   13.877   10.497   0.0000   0.0000   3.7477   1.2206  ?   ?       ?      ? 
1 1 1    2   32   10 o   3.1503   1.3902  -4.4540   17.133  -4.4540   17.133   0.0000   0.0000   3.1503   1.3902  ?   ?       ?      ? 
1 1 1    2   32   11 o   15.161   1.0575  233.697   32.065  233.697   32.065   0.0000   0.0000   15.161   1.0575  ?   ?       ?      ? 
1 1 1    2   32   12 o   32.715   1.1165  1090.86   73.054  1090.86   73.054   0.0000   0.0000   32.715   1.1165  ?   ?       ?      ? 
1 1 1    2   32   13 o   11.406   0.9809  132.061   22.376  132.061   22.376   0.0000   0.0000   11.406   0.9809  ?   ?       ?      ? 
1 1 1    2   32   14 o   24.133   0.9462  590.833   45.671  590.833   45.671   0.0000   0.0000   24.133   0.9462  ?   ?       ?      ? 
1 1 1    2   32   15 o   11.841   0.7691  141.608   18.214  141.608   18.214   0.0000   0.0000   11.841   0.7691  ?   ?       ?      ? 
1 1 1    2   32   16 o   11.000   0.8077  122.391   17.768  122.391   17.768   0.0000   0.0000   11.000   0.8077  ?   ?       ?      ? 
1 1 1    2   32   17 o   11.735   0.7882  139.306   18.500  139.306   18.500   0.0000   0.0000   11.735   0.7882  ?   ?       ?      ? 
1 1 1    2   32   18 o   7.5730   1.0208   58.561   15.461   58.561   15.461   0.0000   0.0000   7.5730   1.0208  ?   ?       ?      ? 
1 1 1    2   32   19 o   4.3739   1.4083   19.658   13.999   19.658   13.999   0.0000   0.0000   4.3739   1.4083  ?   ?       ?      ? 
1 1 1    2   32   20 o   17.524   0.4641  304.890   16.079  345.732   25.187  276.800   20.889   18.491   0.6811   16.558   0.6308 1.932676 0.9282968 
1 1 1    2   32   21 o   8.1429   0.7613   69.663   11.522   96.865   16.848   45.757   15.794   9.7497   0.8640   6.5362   1.2538 3.213543 1.522655 
1 1 1    2   32   22 o   11.857   0.5124  142.855   11.768  141.573   19.142  143.633   14.921   11.793   0.8116   11.921   0.6258 -0.1283712 1.024881 
1 1 1    2   32   23 o   12.955   0.5075  167.604   12.963  187.212   20.500  154.539   16.733   13.565   0.7556   12.345   0.6777 1.219799 1.015011 
1 1 1    2   32   24 o   19.976   0.4868  404.413   19.377  413.344   28.787  397.014   26.203   20.166   0.7137   19.786   0.6621 0.3801289 0.9735792 
1 1 1    2   32   25 o   7.3839   0.6766   53.600   9.6993   67.738   16.295   45.841   12.071   8.0904   1.0070   6.6774   0.9038 1.413004 1.353167 
1 1 1    2   32   26 o   6.4829   0.7736   44.111   9.3707   46.069   15.764   43.041   11.653   6.5031   1.2575   6.4628   0.9016 0.4024553E-01 1.547298 
1 1 1    2   32   27 o   2.5464   0.8023  -2.7108   7.7459  -3.3047   13.755  -2.4350   9.3733   2.7822   1.2357   2.3106   1.0235 0.4715922 1.604546 
1 1 1    2   32   28 o   4.0557   0.8553   18.418   8.4585   3.1523   13.998   27.197   10.616   3.1228   1.3151   4.9887   1.0941 -1.865938 1.710700 
1 1 1    2   32   29 o   10.082   0.7775  105.853   13.368  113.663   27.505  103.438   15.296   10.155   1.3542   10.009   0.7641 0.1461973 1.554935 
1 1 1    2   32   30 o   3.4863   1.0021   7.2458   8.9722   13.244   20.541   5.8315   9.9741   4.0668   1.6398   2.9057   1.1524 1.161038 2.004187 
1 1 1    2   32   31 o   7.3140   0.9473   59.390   11.311   62.424   23.766   58.501   12.861   7.1563   1.6878   7.4716   0.8607 -0.3152833 1.894618 
1 1 1    2   32   32 o   5.6744   1.1695   39.618   14.409   51.306   21.007   29.233   19.802   6.4423   1.6293   4.9066   1.6781 1.535782 2.338983 
1 1 1    2   32   33 o   9.4259   0.9150  100.941   17.196   92.147   24.167  109.960   24.473   8.9615   1.3484   9.8904   1.2372 -0.9288740 1.829979 
1 1 1    2   32   34 o   4.1931   1.4308   20.831   14.396   20.831   14.396   0.0000   0.0000   4.1931   1.4308  ?   ?       ?      ? 
1 1 1    2   33    0 o   18.086   0.4495  328.049   16.260  328.049   16.260   0.0000   0.0000   18.086   0.4495  ?   ?       ?      ? 
1 1 1    2   33    1 o   11.633   0.4575  135.723   10.644  135.723   10.644   0.0000   0.0000   11.633   0.4575  ?   ?       ?      ? 
1 1 1    2   33    2 o   15.548   0.4481  242.431   13.933  242.431   13.933   0.0000   0.0000   15.548   0.4481  ?   ?       ?      ? 
1 1 1    2   33    3 o   19.326   0.5298  375.010   20.477  375.010   20.477   0.0000   0.0000   19.326   0.5298  ?   ?       ?      ? 
1 1 1    2   33    4 o   14.446   0.6343  209.923   18.327  209.923   18.327   0.0000   0.0000   14.446   0.6343  ?   ?       ?      ? 
1 1 1    2   33    5 o   32.247   0.7266  1048.16   46.861  1048.16   46.861   0.0000   0.0000   32.247   0.7266  ?   ?       ?      ? 
1 1 1    2   33    6 o   8.3157   0.7610   69.765   12.656   69.765   12.656   0.0000   0.0000   8.3157   0.7610  ?   ?       ?      ? 
1 1 1    2   33    7 o   9.6871   0.7113   94.578   13.782   94.578   13.782   0.0000   0.0000   9.6871   0.7113  ?   ?       ?      ? 
1 1 1    2   33    8 o   18.258   0.6440  335.536   23.516  335.536   23.516   0.0000   0.0000   18.258   0.6440  ?   ?       ?      ? 
1 1 1    2   33    9 o   13.306   0.6725  178.327   17.897  178.327   17.897   0.0000   0.0000   13.306   0.6725  ?   ?       ?      ? 
1 1 1    2   33   10 o   7.6107   1.5019   61.944   22.050   61.944   22.050   0.0000   0.0000   7.6107   1.5019  ?   ?       ?      ? 
1 1 1    2   33   11 o   5.9969   1.6770   38.801   20.899   38.801   20.899   0.0000   0.0000   5.9969   1.6770  ?   ?       ?      ? 
1 1 1    2   33   12 o   17.935   0.8811  326.012   31.602  326.012   31.602   0.0000   0.0000   17.935   0.8811  ?   ?       ?      ? 
1 1 1    2   33   13 o   9.6083   1.0540   94.179   20.255   94.179   20.255   0.0000   0.0000   9.6083   1.0540  ?   ?       ?      ? 
1 1 1    2   33   14 o   8.0190   1.2802   66.309   20.532   66.309   20.532   0.0000   0.0000   8.0190   1.2802  ?   ?       ?      ? 
1 1 1    2   33   15 o   14.052   0.7317  199.635   20.565  199.635   20.565   0.0000   0.0000   14.052   0.7317  ?   ?       ?      ? 
1 1 1    2   33   16 o   15.631   0.7268  247.229   22.723  247.229   22.723   0.0000   0.0000   15.631   0.7268  ?   ?       ?      ? 
1 1 1    2   33   17 o   14.198   0.7309  204.150   20.754  204.150   20.754   0.0000   0.0000   14.198   0.7309  ?   ?       ?      ? 
1 1 1    2   33   18 o   8.0473   0.9843   66.333   15.841   66.333   15.841   0.0000   0.0000   8.0473   0.9843  ?   ?       ?      ? 
1 1 1    2   33   19 o   21.975   0.7017  489.170   30.840  489.170   30.840   0.0000   0.0000   21.975   0.7017  ?   ?       ?      ? 
1 1 1    2   33   20 o   14.059   0.7480  200.839   21.032  200.839   21.032   0.0000   0.0000   14.059   0.7480  ?   ?       ?      ? 
1 1 1    2   33   21 o   23.804   0.6289  612.797   27.957  700.734   35.570  470.680   45.219   26.284   0.6766   21.325   1.0603 4.959835 1.257783 
1 1 1    2   33   22 o   3.3129   0.7839   11.583   6.1752  -1.3954   13.757   14.858   6.9105   2.8952   1.2625   3.7307   0.9296 -0.8354924 1.567791 
1 1 1    2   33   23 o   15.972   0.4749  255.494   14.998  282.736   23.431  236.587   19.521   16.672   0.7027   15.273   0.6391 1.398801 0.9498397 
1 1 1    2   33   24 f   10.809   0.5507  121.006   11.352  114.269   18.864  124.831   14.213   10.531   0.8956   11.087   0.6410 -0.5557404 1.101343 
1 1 1    2   33   25 o   9.6021   0.5693   94.181   10.609   96.757   17.309   92.630   13.428   9.6773   0.8943   9.5269   0.7047 0.1504812 1.138593 
1 1 1    2   33   26 o   7.6747   0.6516   60.212   9.6186   64.991   16.206   57.613   11.951   7.8696   1.0297   7.4799   0.7989 0.3897042 1.303248 
1 1 1    2   33   27 o   14.857   0.5026  225.838   14.813  234.562   22.596  219.263   19.616   15.085   0.7489   14.628   0.6705 0.4568243 1.005217 
1 1 1    2   33   28 o   9.8147   0.5914  101.758   11.227   93.474   17.873  107.157   14.429   9.4249   0.9482   10.204   0.7070 -0.7794752 1.182731 
1 1 1    2   33   29 o   11.926   0.7009  146.168   14.543  161.166   29.294  141.263   16.753   12.154   1.2052   11.699   0.7160 0.4548569 1.401816 
1 1 1    2   33   30 o   10.811   0.7650  130.773   13.999  117.565   27.628  135.335   16.237   10.194   1.3551   11.429   0.7103 -1.234979 1.530020 
1 1 1    2   33   31 o   3.8801   0.8720   18.252   8.9359  -8.7010   18.969   25.939   10.130   2.9623   1.3680   4.7978   1.0816 -1.835572 1.743942 
1 1 1    2   33   32 o   2.2652   0.7597  -7.8559   7.8814 -22.7600   17.864  -4.2538   8.7823   2.4495   1.1859   2.0808   0.9498 0.3687181 1.519362 
1 1 1    2   34    0 o   16.252   0.4521  265.010   14.694  265.010   14.694   0.0000   0.0000   16.252   0.4521  ?   ?       ?      ? 
1 1 1    2   34    1 o   20.440   0.4632  419.272   18.937  419.272   18.937   0.0000   0.0000   20.440   0.4632  ?   ?       ?      ? 
1 1 1    2   34    2 o   27.326   0.4977  749.740   27.198  749.740   27.198   0.0000   0.0000   27.326   0.4977  ?   ?       ?      ? 
1 1 1    2   34    3 o   13.570   0.6402  185.404   17.375  185.404   17.375   0.0000   0.0000   13.570   0.6402  ?   ?       ?      ? 
1 1 1    2   34    4 o   19.839   0.6355  396.279   25.218  396.279   25.218   0.0000   0.0000   19.839   0.6355  ?   ?       ?      ? 
1 1 1    2   34    5 o   24.236   0.6699  591.900   32.473  591.900   32.473   0.0000   0.0000   24.236   0.6699  ?   ?       ?      ? 
1 1 1    2   34    6 o   22.769   0.6553  522.295   29.843  522.295   29.843   0.0000   0.0000   22.769   0.6553  ?   ?       ?      ? 
1 1 1    2   34    7 o   7.5832   0.7990   58.157   12.118   58.157   12.118   0.0000   0.0000   7.5832   0.7990  ?   ?       ?      ? 
1 1 1    2   34    8 o   11.130   0.6929  124.962   15.424  124.962   15.424   0.0000   0.0000   11.130   0.6929  ?   ?       ?      ? 
1 1 1    2   34    9 o   18.849   0.6483  358.068   24.441  358.068   24.441   0.0000   0.0000   18.849   0.6483  ?   ?       ?      ? 
1 1 1    2   34   10 o   3.9253   1.5720   8.8758   18.740   8.8758   18.740   0.0000   0.0000   3.9253   1.5720  ?   ?       ?      ? 
1 1 1    2   34   11 o   24.881   1.0485  633.122   52.176  633.122   52.176   0.0000   0.0000   24.881   1.0485  ?   ?       ?      ? 
1 1 1    2   34   12 o   15.202   0.8874  235.132   26.980  235.132   26.980   0.0000   0.0000   15.202   0.8874  ?   ?       ?      ? 
1 1 1    2   34   13 o   16.070   0.8963  263.085   28.807  263.085   28.807   0.0000   0.0000   16.070   0.8963  ?   ?       ?      ? 
1 1 1    2   34   14 o   24.089   0.9425  592.845   45.407  592.845   45.407   0.0000   0.0000   24.089   0.9425  ?   ?       ?      ? 
1 1 1    2   34   15 o   22.660   0.6914  519.680   31.332  519.680   31.332   0.0000   0.0000   22.660   0.6914  ?   ?       ?      ? 
1 1 1    2   34   16 o   4.6387   1.4000   22.949   14.076   22.949   14.076   0.0000   0.0000   4.6387   1.4000  ?   ?       ?      ? 
1 1 1    2   34   17 o   22.802   0.7016  527.207   31.997  527.207   31.997   0.0000   0.0000   22.802   0.7016  ?   ?       ?      ? 
1 1 1    2   34   18 o   17.475   0.7128  310.136   24.913  310.136   24.913   0.0000   0.0000   17.475   0.7128  ?   ?       ?      ? 
1 1 1    2   34   19 o   9.0020   0.9182   83.227   16.531   83.227   16.531   0.0000   0.0000   9.0020   0.9182  ?   ?       ?      ? 
1 1 1    2   34   20 o   12.468   0.7771  158.618   19.378  158.618   19.378   0.0000   0.0000   12.468   0.7771  ?   ?       ?      ? 
1 1 1    2   34   21 o   3.1300   1.2951   3.9741   13.225   3.9741   13.225   0.0000   0.0000   3.1300   1.2951  ?   ?       ?      ? 
1 1 1    2   34   22 o   4.1894   0.8943   19.168   7.9069   16.167   14.036   20.562   9.5698   4.0274   1.4110   4.3514   1.0993 -0.3239093 1.788664 
1 1 1    2   34   23 o   5.6738   0.7754   35.155   7.3713   32.893   14.947   35.882   8.4733   5.4212   1.3762   5.9264   0.7149 -0.5051832 1.550782 
1 1 1    2   34   24 o   6.8714   0.6574   49.010   8.0557   49.479   15.334   48.832   9.4673   6.8318   1.1223   6.9110   0.6849 -0.7919931E-01 1.314770 
1 1 1    2   34   25 o   17.760   0.4808  323.910   16.898  320.213   25.729  326.716   22.409   17.637   0.7294   17.882   0.6266 -0.2451630 0.9615529 
1 1 1    2   34   26 o   10.455   0.5593  118.174   11.047   94.821   17.697  133.084   14.140   9.5011   0.9313   11.410   0.6197 -1.908484 1.118649 
1 1 1    2   34   27 o   9.4863   0.5742   92.361   10.571   99.173   17.409   88.382   13.305   9.7191   0.8956   9.2536   0.7189 0.4654655 1.148457 
1 1 1    2   34   28 o   3.9881   0.9783   17.864   8.6861   6.5621   21.716   20.017   9.4772   3.7578   1.6121   4.2184   1.1087 -0.4606056 1.956616 
1 1 1    2   34   29 o   3.0512   0.9344   0.8764   8.0698   11.518   19.513  -1.3193   8.8633   3.8357   1.5787   2.2668   1.0001 1.568901 1.868849 
1 1 1    2   34   30 o   2.9662   0.9240  -1.7102   8.2385   12.278   19.513  -4.7445   9.0882   3.8326   1.5783   2.0997   0.9613 1.732960 1.847998 
1 1 1    2   35    0 o   21.900   0.4683  481.657   20.512  481.657   20.512   0.0000   0.0000   21.900   0.4683  ?   ?       ?      ? 
1 1 1    2   35    1 o   7.8255   0.5221   61.568   8.1712   61.568   8.1712   0.0000   0.0000   7.8255   0.5221  ?   ?       ?      ? 
1 1 1    2   35    2 o   23.901   0.4813  573.883   23.005  573.883   23.005   0.0000   0.0000   23.901   0.4813  ?   ?       ?      ? 
1 1 1    2   35    3 o   14.862   0.6394  222.726   19.005  222.726   19.005   0.0000   0.0000   14.862   0.6394  ?   ?       ?      ? 
1 1 1    2   35    4 o   8.1371   0.7638   67.015   12.430   67.015   12.430   0.0000   0.0000   8.1371   0.7638  ?   ?       ?      ? 
1 1 1    2   35    5 o   9.1941   0.7414   85.525   13.633   85.525   13.633   0.0000   0.0000   9.1941   0.7414  ?   ?       ?      ? 
1 1 1    2   35    6 o   29.639   0.7093  888.230   42.044  888.230   42.044   0.0000   0.0000   29.639   0.7093  ?   ?       ?      ? 
1 1 1    2   35    7 o   13.989   0.6687  197.676   18.709  197.676   18.709   0.0000   0.0000   13.989   0.6687  ?   ?       ?      ? 
1 1 1    2   35    8 o   16.858   0.6431  286.946   21.683  286.946   21.683   0.0000   0.0000   16.858   0.6431  ?   ?       ?      ? 
1 1 1    2   35    9 o   10.897   1.1568  122.584   25.212  122.584   25.212   0.0000   0.0000   10.897   1.1568  ?   ?       ?      ? 
1 1 1    2   35   10 o   9.6760   1.2524   97.263   24.236   97.263   24.236   0.0000   0.0000   9.6760   1.2524  ?   ?       ?      ? 
1 1 1    2   35   11 o   10.261   1.2116  109.229   24.864  109.229   24.864   0.0000   0.0000   10.261   1.2116  ?   ?       ?      ? 
1 1 1    2   35   12 o   22.823   0.9060  532.154   41.355  532.154   41.355   0.0000   0.0000   22.823   0.9060  ?   ?       ?      ? 
1 1 1    2   35   13 o   14.179   0.9074  205.632   25.732  205.632   25.732   0.0000   0.0000   14.179   0.9074  ?   ?       ?      ? 
1 1 1    2   35   14 o   16.413   0.9905  277.212   32.512  277.212   32.512   0.0000   0.0000   16.413   0.9905  ?   ?       ?      ? 
1 1 1    2   35   15 o   9.0721   0.8746   84.267   15.869   84.267   15.869   0.0000   0.0000   9.0721   0.8746  ?   ?       ?      ? 
1 1 1    2   35   16 o   29.643   0.7337  893.962   43.497  893.962   43.497   0.0000   0.0000   29.643   0.7337  ?   ?       ?      ? 
1 1 1    2   35   17 o   23.759   0.7039  573.871   33.449  573.871   33.449   0.0000   0.0000   23.759   0.7039  ?   ?       ?      ? 
1 1 1    2   35   18 o   10.471   0.8280  112.311   17.340  112.311   17.340   0.0000   0.0000   10.471   0.8280  ?   ?       ?      ? 
1 1 1    2   35   19 o   7.9040   1.0029   64.855   15.854   64.855   15.854   0.0000   0.0000   7.9040   1.0029  ?   ?       ?      ? 
1 1 1    2   35   20 o   8.1199   0.9657   68.443   15.683   68.443   15.683   0.0000   0.0000   8.1199   0.9657  ?   ?       ?      ? 
1 1 1    2   35   21 o   12.335   0.7812  156.273   19.272  156.273   19.272   0.0000   0.0000   12.335   0.7812  ?   ?       ?      ? 
1 1 1    2   35   22 o   19.800   0.7052  401.920   27.925  401.920   27.925   0.0000   0.0000   19.800   0.7052  ?   ?       ?      ? 
1 1 1    2   35   23 o   13.226   0.7569  180.571   20.020  180.571   20.020   0.0000   0.0000   13.226   0.7569  ?   ?       ?      ? 
1 1 1    2   35   24 o   10.248   0.5189   98.909   10.156  152.105   17.509   71.935   12.468   12.149   0.7206   8.3459   0.7469 3.803453 1.037858 
1 1 1    2   35   25 f   4.5747   0.7784   26.527   6.7808   12.855   13.848   30.838   7.7769   3.6825   1.3847   5.4669   0.7113 -1.784410 1.556737 
1 1 1    2   35   26 o   4.5503   0.8511   22.247   7.1831   26.791   14.005   20.625   8.3675   4.7832   1.3846   4.3173   0.9901 0.4659452 1.702224 
1 1 1    2   35   27 o   4.1587   0.8715   16.237   7.3917   30.984   13.923   10.450   8.7223   5.1291   1.3419   3.1884   1.1126 1.940705 1.743093 
1 1 1    2   35   28 o   3.6660   0.7482   17.586   7.7056 -34.3994   20.677   25.969   8.3037   2.4558   1.2074   4.8761   0.8840 -2.420298 1.496459 
1 1 1    2   35   29 o   3.2533   0.7587   11.453   7.6007 -40.1049   20.312   19.848   8.1962   2.3123   1.1477   4.1942   0.9925 -1.881883 1.517352 
1 1 1    2   36    0 o   8.7333   0.4851   76.720   8.4725   76.720   8.4725   0.0000   0.0000   8.7333   0.4851  ?   ?       ?      ? 
1 1 1    2   36    1 o   4.4552   0.6972   20.091   6.2124   20.091   6.2124   0.0000   0.0000   4.4552   0.6972  ?   ?       ?      ? 
1 1 1    2   36    2 o   13.691   0.4623  188.451   12.659  188.451   12.659   0.0000   0.0000   13.691   0.4623  ?   ?       ?      ? 
1 1 1    2   36    3 o   8.4705   0.7344   72.732   12.441   72.732   12.441   0.0000   0.0000   8.4705   0.7344  ?   ?       ?      ? 
1 1 1    2   36    4 o   10.069   0.6940  102.627   13.975  102.627   13.975   0.0000   0.0000   10.069   0.6940  ?   ?       ?      ? 
1 1 1    2   36    5 o   15.650   0.6445  247.565   20.174  247.565   20.174   0.0000   0.0000   15.650   0.6445  ?   ?       ?      ? 
1 1 1    2   36    6 o   4.0991   1.2164   17.762   10.692   17.762   10.692   0.0000   0.0000   4.0991   1.2164  ?   ?       ?      ? 
1 1 1    2   36    7 o   10.489   0.7240  111.592   15.188  111.592   15.188   0.0000   0.0000   10.489   0.7240  ?   ?       ?      ? 
1 1 1    2   36    8 o   17.752   0.6538  318.901   23.212  318.901   23.212   0.0000   0.0000   17.752   0.6538  ?   ?       ?      ? 
1 1 1    2   36    9 o   6.4726   1.5834   46.616   20.330   46.616   20.330   0.0000   0.0000   6.4726   1.5834  ?   ?       ?      ? 
1 1 1    2   36   10 o   3.6163   1.4984   5.4628   17.736   5.4628   17.736   0.0000   0.0000   3.6163   1.4984  ?   ?       ?      ? 
1 1 1    2   36   11 o   19.599   1.0445  397.344   40.941  397.344   40.941   0.0000   0.0000   19.599   1.0445  ?   ?       ?      ? 
1 1 1    2   36   12 o   17.928   0.8742  329.312   31.343  329.312   31.343   0.0000   0.0000   17.928   0.8742  ?   ?       ?      ? 
1 1 1    2   36   13 o   8.7316   1.3906   81.134   24.284   81.134   24.284   0.0000   0.0000   8.7316   1.3906  ?   ?       ?      ? 
1 1 1    2   36   14 o   9.8779   0.9015  100.322   17.810  100.322   17.810   0.0000   0.0000   9.8779   0.9015  ?   ?       ?      ? 
1 1 1    2   36   15 o   25.205   0.7269  647.486   36.642  647.486   36.642   0.0000   0.0000   25.205   0.7269  ?   ?       ?      ? 
1 1 1    2   36   16 o   6.2842   1.1652   42.677   14.105   42.677   14.105   0.0000   0.0000   6.2842   1.1652  ?   ?       ?      ? 
1 1 1    2   36   17 o   25.839   0.7132  681.568   36.858  681.568   36.858   0.0000   0.0000   25.839   0.7132  ?   ?       ?      ? 
1 1 1    2   36   18 o   8.7487   0.9138   79.356   15.989   79.356   15.989   0.0000   0.0000   8.7487   0.9138  ?   ?       ?      ? 
1 1 1    2   36   19 o   6.4496   1.1837   45.568   14.706   45.568   14.706   0.0000   0.0000   6.4496   1.1837  ?   ?       ?      ? 
1 1 1    2   36   20 o   7.9091   0.9795   65.856   15.494   65.856   15.494   0.0000   0.0000   7.9091   0.9795  ?   ?       ?      ? 
1 1 1    2   36   21 o   8.9269   0.9199   83.571   16.424   83.571   16.424   0.0000   0.0000   8.9269   0.9199  ?   ?       ?      ? 
1 1 1    2   36   22 o   17.412   0.7201  312.654   25.076  312.654   25.076   0.0000   0.0000   17.412   0.7201  ?   ?       ?      ? 
1 1 1    2   36   23 o   15.707   0.7360  255.426   23.121  255.426   23.121   0.0000   0.0000   15.707   0.7360  ?   ?       ?      ? 
1 1 1    2   36   24 o   7.8640   1.0173   66.487   16.000   66.487   16.000   0.0000   0.0000   7.8640   1.0173  ?   ?       ?      ? 
1 1 1    2   36   25 f   10.062   0.6256  107.850   12.500  121.064   17.605   94.415   17.751   10.727   0.8206   9.3977   0.9445 1.329196 1.251150 
1 1 1    2   36   26 o   13.704   0.5927  202.540   15.906  231.819   21.668  168.327   23.423   14.893   0.7275   12.515   0.9358 2.378169 1.185305 
1 1 1    2   36   27 o   7.9674   0.6032   65.756   9.0203   73.633   16.088   62.144   10.894   8.2268   0.9778   7.7081   0.7066 0.5187201 1.206396 
1 1 1    2   37    0 o   11.439   0.7676  133.255   17.562  133.255   17.562   0.0000   0.0000   11.439   0.7676  ?   ?       ?      ? 
1 1 1    2   37    1 o   10.442   0.5110  109.929   10.671  109.929   10.671   0.0000   0.0000   10.442   0.5110  ?   ?       ?      ? 
1 1 1    2   37    2 o   19.030   0.6709  367.243   25.533  367.243   25.533   0.0000   0.0000   19.030   0.6709  ?   ?       ?      ? 
1 1 1    2   37    3 o   14.031   0.6930  199.862   19.446  199.862   19.446   0.0000   0.0000   14.031   0.6930  ?   ?       ?      ? 
1 1 1    2   37    4 f   19.351   0.6496  379.466   25.139  379.466   25.139   0.0000   0.0000   19.351   0.6496  ?   ?       ?      ? 
1 1 1    2   37    5 o   4.7335   1.0985   24.145   10.199   24.145   10.199   0.0000   0.0000   4.7335   1.0985  ?   ?       ?      ? 
1 1 1    2   37    6 o   5.1558   1.0888   28.553   10.875   28.553   10.875   0.0000   0.0000   5.1558   1.0888  ?   ?       ?      ? 
1 1 1    2   37    7 o   20.791   0.6613  438.472   27.498  438.472   27.498   0.0000   0.0000   20.791   0.6613  ?   ?       ?      ? 
1 1 1    2   37    8 o   3.3434   1.2268   9.8044   10.747   9.8044   10.747   0.0000   0.0000   3.3434   1.2268  ?   ?       ?      ? 
1 1 1    2   37    9 o   20.044   1.0316  416.595   41.354  416.595   41.354   0.0000   0.0000   20.044   1.0316  ?   ?       ?      ? 
1 1 1    2   37   10 o   10.105   1.1898  107.296   24.047  107.296   24.047   0.0000   0.0000   10.105   1.1898  ?   ?       ?      ? 
1 1 1    2   37   11 o   11.398   1.1430  136.221   26.058  136.221   26.058   0.0000   0.0000   11.398   1.1430  ?   ?       ?      ? 
1 1 1    2   37   12 o   3.5773   1.3426   10.993   13.006   10.993   13.006   0.0000   0.0000   3.5773   1.3426  ?   ?       ?      ? 
1 1 1    2   37   13 o   9.7992   1.2555  102.174   24.606  102.174   24.606   0.0000   0.0000   9.7992   1.2555  ?   ?       ?      ? 
1 1 1    2   37   14 o   15.880   0.7265  257.876   23.073  257.876   23.073   0.0000   0.0000   15.880   0.7265  ?   ?       ?      ? 
1 1 1    2   37   15 o   8.0707   1.0003   68.137   16.146   68.137   16.146   0.0000   0.0000   8.0707   1.0003  ?   ?       ?      ? 
1 1 1    2   37   16 o   7.7723   1.0578   63.855   16.443   63.855   16.443   0.0000   0.0000   7.7723   1.0578  ?   ?       ?      ? 
1 1 1    2   37   17 o   3.4845   1.3580   9.8473   13.642   9.8473   13.642   0.0000   0.0000   3.4845   1.3580  ?   ?       ?      ? 
1 1 1    2   37   18 f   9.1228   0.8530   86.709   15.564   86.709   15.564   0.0000   0.0000   9.1228   0.8530  ?   ?       ?      ? 
1 1 1    2   37   19 f   8.6900   0.8831   79.030   15.349   79.030   15.349   0.0000   0.0000   8.6900   0.8831  ?   ?       ?      ? 
1 1 1    2   37   20 o   3.1125   1.2856   5.1956   12.999   5.1956   12.999   0.0000   0.0000   3.1125   1.2856  ?   ?       ?      ? 
1 1 1    2   37   21 o   3.1799   1.2861   6.9196   12.677   6.9196   12.677   0.0000   0.0000   3.1799   1.2861  ?   ?       ?      ? 
1 1 1    2   37   22 o   5.1880   1.3494   31.682   14.133   31.682   14.133   0.0000   0.0000   5.1880   1.3494  ?   ?       ?      ? 
1 1 1    2   37   23 o   5.2207   1.3601   32.375   14.344   32.375   14.344   0.0000   0.0000   5.2207   1.3601  ?   ?       ?      ? 
1 1 1    2   37   24 o   5.6929   1.2970   38.320   14.437   38.320   14.437   0.0000   0.0000   5.6929   1.2970  ?   ?       ?      ? 
1 1 1    2   38    0 o   11.354   0.7348  131.474   16.687  131.474   16.687   0.0000   0.0000   11.354   0.7348  ?   ?       ?      ? 
1 1 1    2   38    1 f   3.0165   0.9344   9.3979   6.2177   9.3979   6.2177   0.0000   0.0000   3.0165   0.9344  ?   ?       ?      ? 
1 1 1    2   38    2 o   11.168   0.7186  127.104   16.050  127.104   16.050   0.0000   0.0000   11.168   0.7186  ?   ?       ?      ? 
1 1 1    2   38    3 o   2.7079   1.1429   1.5164   10.611   1.5164   10.611   0.0000   0.0000   2.7079   1.1429  ?   ?       ?      ? 
1 1 1    2   38    4 o   3.7238   1.2712   13.901   11.363   13.901   11.363   0.0000   0.0000   3.7238   1.2712  ?   ?       ?      ? 
1 1 1    2   38    5 f   4.2788   1.3133   19.742   12.315   19.742   12.315   0.0000   0.0000   4.2788   1.3133  ?   ?       ?      ? 
1 1 1    2   38    6 o   11.146   0.7648  127.099   17.049  127.099   17.049   0.0000   0.0000   11.146   0.7648  ?   ?       ?      ? 
1 1 1    2   38    7 o   9.6992   0.8312   96.704   16.123   96.704   16.123   0.0000   0.0000   9.6992   0.8312  ?   ?       ?      ? 
1 1 1    2   38    8 o   8.0486   0.9574   67.254   15.411   67.254   15.411   0.0000   0.0000   8.0486   0.9574  ?   ?       ?      ? 
1 1 1    2   38    9 o   9.8326   1.3389  104.157   26.330  104.157   26.330   0.0000   0.0000   9.8326   1.3389  ?   ?       ?      ? 
1 1 1    2   38   10 o   18.170   1.0950  348.059   39.791  348.059   39.791   0.0000   0.0000   18.170   1.0950  ?   ?       ?      ? 
1 1 1    2   38   11 o   20.870   1.0881  460.380   45.417  460.380   45.417   0.0000   0.0000   20.870   1.0881  ?   ?       ?      ? 
1 1 1    2   38   12 o   7.1127   1.0990   53.774   15.634   53.774   15.634   0.0000   0.0000   7.1127   1.0990  ?   ?       ?      ? 
1 1 1    2   38   13 o   7.9508   1.4791   72.378   22.655   72.378   22.655   0.0000   0.0000   7.9508   1.4791  ?   ?       ?      ? 
1 1 1    2   38   14 o   9.6423   0.9057   97.333   17.466   97.333   17.466   0.0000   0.0000   9.6423   0.9057  ?   ?       ?      ? 
1 1 1    2   38   15 o   13.566   0.7794  190.571   21.145  190.571   21.145   0.0000   0.0000   13.566   0.7794  ?   ?       ?      ? 
1 1 1    2   38   16 f   8.6345   0.9694   78.820   16.741   78.820   16.741   0.0000   0.0000   8.6345   0.9694  ?   ?       ?      ? 
1 1 1    2   38   17 o   13.147   0.7920  179.838   20.826  179.838   20.826   0.0000   0.0000   13.147   0.7920  ?   ?       ?      ? 
1 1 1    2   38   18 o   9.9951   0.9080  105.682   18.151  105.682   18.151   0.0000   0.0000   9.9951   0.9080  ?   ?       ?      ? 
1 1 1    2   38   19 o   11.922   0.8050  149.048   19.195  149.048   19.195   0.0000   0.0000   11.922   0.8050  ?   ?       ?      ? 
1 1 1    2   38   20 o   6.9825   1.0297   52.821   14.379   52.821   14.379   0.0000   0.0000   6.9825   1.0297  ?   ?       ?      ? 
1 1 1    2   38   21 o   5.6681   1.2431   37.412   13.704   37.412   13.704   0.0000   0.0000   5.6681   1.2431  ?   ?       ?      ? 
1 1 1    2   38   22 o   8.5325   0.9392   78.688   16.028   78.688   16.028   0.0000   0.0000   8.5325   0.9392  ?   ?       ?      ? 
1 1 1    2   39    0 o   8.1170   0.7948   67.868   12.903   67.868   12.903   0.0000   0.0000   8.1170   0.7948  ?   ?       ?      ? 
1 1 1    2   39    1 o   5.0181   0.9757   27.118   9.4398   27.118   9.4398   0.0000   0.0000   5.0181   0.9757  ?   ?       ?      ? 
1 1 1    2   39    2 o   2.6537   1.0990   2.7731   9.5350   2.7731   9.5350   0.0000   0.0000   2.6537   1.0990  ?   ?       ?      ? 
1 1 1    2   39    3 o   8.8414   0.8052   80.673   14.239   80.673   14.239   0.0000   0.0000   8.8414   0.8052  ?   ?       ?      ? 
1 1 1    2   39    4 o   5.2244   1.1978   30.295   12.248   30.295   12.248   0.0000   0.0000   5.2244   1.1978  ?   ?       ?      ? 
1 1 1    2   39    5 o   19.217   0.6811  378.262   26.176  378.262   26.176   0.0000   0.0000   19.217   0.6811  ?   ?       ?      ? 
1 1 1    2   39    6 o   6.1492   1.1352   41.465   13.447   41.465   13.447   0.0000   0.0000   6.1492   1.1352  ?   ?       ?      ? 
1 1 1    2   39    7 f   13.656   0.9635  196.096   26.315  196.096   26.315   0.0000   0.0000   13.656   0.9635  ?   ?       ?      ? 
1 1 1    2   39    8 o   4.5789   1.3759   23.751   13.617   23.751   13.617   0.0000   0.0000   4.5789   1.3759  ?   ?       ?      ? 
1 1 1    2   39    9 o   4.4587   1.6709   20.431   20.129   20.431   20.129   0.0000   0.0000   4.4587   1.6709  ?   ?       ?      ? 
1 1 1    2   39   10 o   13.200   1.1758  188.305   31.041  188.305   31.041   0.0000   0.0000   13.200   1.1758  ?   ?       ?      ? 
1 1 1    2   39   11 o   6.6706   1.4561   51.566   18.881   51.566   18.881   0.0000   0.0000   6.6706   1.4561  ?   ?       ?      ? 
1 1 1    2   39   12 o   4.4427   1.3808   22.422   13.564   22.422   13.564   0.0000   0.0000   4.4427   1.3808  ?   ?       ?      ? 
1 1 1    2   39   13 o   3.2486   1.4952  -9.4089   22.387  -9.4089   22.387   0.0000   0.0000   3.2486   1.4952  ?   ?       ?      ? 
1 1 1    2   39   14 o   16.447   0.7842  282.019   25.794  282.019   25.794   0.0000   0.0000   16.447   0.7842  ?   ?       ?      ? 
1 1 1    2   39   15 o   7.3626   1.4976   64.533   21.301   64.533   21.301   0.0000   0.0000   7.3626   1.4976  ?   ?       ?      ? 
1 1 1    2   39   16 o   11.907   1.0541  153.827   25.103  153.827   25.103   0.0000   0.0000   11.907   1.0541  ?   ?       ?      ? 
1 1 1    2   39   17 o   3.8909   1.6196   11.666   20.861   11.666   20.861   0.0000   0.0000   3.8909   1.6196  ?   ?       ?      ? 
1 1 1    2   39   18 o   8.4148   1.3693   82.328   23.045   82.328   23.045   0.0000   0.0000   8.4148   1.3693  ?   ?       ?      ? 
1 1 1    2   39   19 o   7.7421   1.5566   74.499   23.267   74.499   23.267   0.0000   0.0000   7.7421   1.5566  ?   ?       ?      ? 
1 1 1    2   40    0 o   3.5590   1.1318   13.620   9.0627   13.620   9.0627   0.0000   0.0000   3.5590   1.1318  ?   ?       ?      ? 
1 1 1    2   40    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   40    2 o   8.0820   0.7865   67.749   12.712   67.749   12.712   0.0000   0.0000   8.0820   0.7865  ?   ?       ?      ? 
1 1 1    2   40    3 o   9.9121   0.7628  101.713   15.121  101.713   15.121   0.0000   0.0000   9.9121   0.7628  ?   ?       ?      ? 
1 1 1    2   40    4 o   12.671   0.7123  165.538   18.050  165.538   18.050   0.0000   0.0000   12.671   0.7123  ?   ?       ?      ? 
1 1 1    2   40    5 o   14.827   0.7018  226.574   20.812  226.574   20.812   0.0000   0.0000   14.827   0.7018  ?   ?       ?      ? 
1 1 1    2   40    6 o   6.8988   1.0100   50.680   13.935   50.680   13.935   0.0000   0.0000   6.8988   1.0100  ?   ?       ?      ? 
1 1 1    2   40    7 o   18.251   0.6932  343.554   25.301  343.554   25.301   0.0000   0.0000   18.251   0.6932  ?   ?       ?      ? 
1 1 1    2   40    8 o   18.039   0.6983  336.161   25.192  336.161   25.192   0.0000   0.0000   18.039   0.6983  ?   ?       ?      ? 
1 1 1    2   40    9 o   25.813   1.1172  725.109   57.675  725.109   57.675   0.0000   0.0000   25.813   1.1172  ?   ?       ?      ? 
1 1 1    2   40   10 o   13.183   1.1757  191.448   30.998  191.448   30.998   0.0000   0.0000   13.183   1.1757  ?   ?       ?      ? 
1 1 1    2   40   11 o   19.889   0.9705  423.815   38.606  423.815   38.606   0.0000   0.0000   19.889   0.9705  ?   ?       ?      ? 
1 1 1    2   40   12 o   11.557   1.0482  144.977   24.230  144.977   24.230   0.0000   0.0000   11.557   1.0482  ?   ?       ?      ? 
1 1 1    2   40   13 o   10.578   1.2756  126.643   26.986  126.643   26.986   0.0000   0.0000   10.578   1.2756  ?   ?       ?      ? 
1 1 1    2   40   14 o   8.7417   1.0670   83.922   18.654   83.922   18.654   0.0000   0.0000   8.7417   1.0670  ?   ?       ?      ? 
1 1 1    2   40   15 o   3.3757   1.4272   6.7649   16.591   6.7649   16.591   0.0000   0.0000   3.3757   1.4272  ?   ?       ?      ? 
1 1 1    2   41    0 o   7.0473   1.1263   54.452   15.874   54.452   15.874   0.0000   0.0000   7.0473   1.1263  ?   ?       ?      ? 
1 1 1    2   41    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   41    2 o   4.2728   1.4097   21.081   13.985   21.081   13.985   0.0000   0.0000   4.2728   1.4097  ?   ?       ?      ? 
1 1 1    2   41    3 o   6.9121   0.8990   50.743   12.428   50.743   12.428   0.0000   0.0000   6.9121   0.8990  ?   ?       ?      ? 
1 1 1    2   41    4 o   10.181   0.7702  108.407   15.682  108.407   15.682   0.0000   0.0000   10.181   0.7702  ?   ?       ?      ? 
1 1 1    2   41    5 o   5.0345   1.2410   29.384   12.416   29.384   12.416   0.0000   0.0000   5.0345   1.2410  ?   ?       ?      ? 
1 1 1    2   41    6 o   4.6339   1.2852   25.143   12.327   25.143   12.327   0.0000   0.0000   4.6339   1.2852  ?   ?       ?      ? 
1 1 1    2   41    7 o   4.5095   1.3292   23.997   12.803   23.997   12.803   0.0000   0.0000   4.5095   1.3292  ?   ?       ?      ? 
1 1 1    2   41    8 o   13.200   0.7412  182.392   19.566  182.392   19.566   0.0000   0.0000   13.200   0.7412  ?   ?       ?      ? 
1 1 1    2   41    9 o   12.602   1.1938  178.848   30.089  178.848   30.089   0.0000   0.0000   12.602   1.1938  ?   ?       ?      ? 
1 1 1    2   41   10 o   4.1818   1.6582   18.756   20.649   18.756   20.649   0.0000   0.0000   4.1818   1.6582  ?   ?       ?      ? 
1 1 1    2   41   11 o   5.1579   1.7012   34.835   20.366   34.835   20.366   0.0000   0.0000   5.1579   1.7012  ?   ?       ?      ? 
1 1 1    3    0    0 o   74.938   1.2643  5643.90  189.235  5609.37  267.424  5678.52  267.813   74.707   1.7921   75.169   1.7837 -0.000000 0.000000 
1 1 1    3    0    1 o   17.586   0.6376  312.276   22.233  285.222   31.248  340.011   31.639   16.802   0.9365   18.371   0.8655 -0.000000 0.000000 
1 1 1    3    0    2 o   62.703   1.1149  3952.43  139.548  3806.10  197.224  4099.15  197.479   61.533   1.6051   63.873   1.5479 -0.000000 0.000000 
1 1 1    3    0    3 o   3.8994   0.8574   19.091   5.8824   20.759   8.3218   17.424   8.3162   4.1432   1.1604   3.6555   1.2625 -0.000000 0.000000 
1 1 1    3    0    4 o   38.831   0.8259  1513.95   64.011  1502.38   90.398  1525.59   90.652   38.681   1.1709   38.980   1.1652 -0.000000 0.000000 
1 1 1    3    0    5 o   14.829   0.6366  222.538   18.714  216.368   26.534  228.644   26.397   14.619   0.9157   15.039   0.8846 -0.000000 0.000000 
1 1 1    3    0    6 o   14.238   0.6334  205.239   17.872  207.708   25.268  202.766   25.282   14.326   0.8898   14.150   0.9017 -0.000000 0.000000 
1 1 1    3    0    7 o   23.817   0.6858  571.295   32.468  614.732   45.878  527.710   45.956   24.735   0.9304   22.899   1.0079 -0.000000 0.000000 
1 1 1    3    0    8 o   40.725   0.8417  1664.17   68.420  1660.84   96.890  1667.47   96.632   40.684   1.1931   40.766   1.1875 -0.000000 0.000000 
1 1 1    3    0    9 o   5.7954   0.8640   37.944   8.7674   41.592   12.300   34.178   12.500   6.1747   1.1001   5.4162   1.3327 -0.000000 0.000000 
1 1 1    3    0   10 o   25.233   0.6915  640.059   34.775  640.444   49.385  639.681   48.975   25.240   0.9817   25.226   0.9740 -0.000000 0.000000 
1 1 1    3    0   11 o   25.325   0.6956  645.630   35.034  697.705   49.768  594.478   49.326   26.348   0.9472   24.302   1.0189 -0.000000 0.000000 
1 1 1    3    0   12 o   51.142   0.9633  2631.05   98.281  2502.89  139.129  2758.70  138.853   49.889   1.3969   52.396   1.3270 -0.000000 0.000000 
1 1 1    3    0   13 o   43.168   0.8667  1873.50   74.690  1850.59  105.748  1896.31  105.507   42.903   1.2347   43.434   1.2167 -0.000000 0.000000 
1 1 1    3    0   14 o   37.910   0.8088  1444.58   61.189  1423.74   86.748  1465.22   86.321   37.635   1.1550   38.185   1.1326 -0.000000 0.000000 
1 1 1    3    0   15 o   48.790   0.9316  2392.72   90.744  2437.40  128.576  2348.38  128.089   49.247   1.3075   48.334   1.3273 -0.000000 0.000000 
1 1 1    3    0   16 o   10.694   0.7265  118.693   14.965  100.472   21.330  136.357   21.001   9.8273   1.1232   11.561   0.9217 -0.000000 0.000000 
1 1 1    3    0   17 o   17.447   0.6656  307.644   23.038  290.052   32.641  325.107   32.520   16.940   0.9707   17.954   0.9110 -0.000000 0.000000 
1 1 1    3    0   18 o   75.095   1.2710  5665.48  190.637  5607.03  270.139  5723.46  269.066   74.706   1.8104   75.484   1.7845 -0.000000 0.000000 
1 1 1    3    0   19 o   56.307   1.4506  3182.11  163.112  3182.11  163.112   0.0000   0.0000   56.307   1.4506   56.307   1.4506 -0.000000 0.000000 
1 1 1    3    0   20 o   27.394   1.0195  754.137   55.684  754.137   55.684   0.0000   0.0000   27.394   1.0195   27.394   1.0195 -0.000000 0.000000 
1 1 1    3    0   21 o   91.341   2.1197  8383.66  386.758  8383.66  386.758   0.0000   0.0000   91.341   2.1197   91.341   2.1197 -0.000000 0.000000 
1 1 1    3    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   23 o   40.332   1.1637  1632.59   93.688  1632.59   93.688   0.0000   0.0000   40.332   1.1637   40.332   1.1637 -0.000000 0.000000 
1 1 1    3    0   24 o   45.416   1.2535  2070.10  113.660  2070.10  113.660   0.0000   0.0000   45.416   1.2535   45.416   1.2535 -0.000000 0.000000 
1 1 1    3    0   25 o   15.674   0.7499  247.504   23.385  247.504   23.385   0.0000   0.0000   15.674   0.7499   15.674   0.7499 -0.000000 0.000000 
1 1 1    3    0   26 f   42.654   0.8611  1823.06   73.393  1823.06   73.393   0.0000   0.0000   42.654   0.8611   42.654   0.8611 -0.000000 0.000000 
1 1 1    3    0   27 o   47.249   0.9194  2237.42   86.809  2237.42   86.809   0.0000   0.0000   47.249   0.9194   47.249   0.9194 -0.000000 0.000000 
1 1 1    3    0   28 o   11.205   0.9461  128.374   20.854  128.374   20.854   0.0000   0.0000   11.205   0.9461   11.205   0.9461 -0.000000 0.000000 
1 1 1    3    0   29 o   15.425   0.7951  240.099   24.380  240.099   24.380   0.0000   0.0000   15.425   0.7951   15.425   0.7951 -0.000000 0.000000 
1 1 1    3    0   30 o   22.912   0.7273  527.152   33.250  527.152   33.250   0.0000   0.0000   22.912   0.7273   22.912   0.7273 -0.000000 0.000000 
1 1 1    3    0   31 f   19.095   0.7453  366.841   28.366  366.841   28.366   0.0000   0.0000   19.095   0.7453   19.095   0.7453 -0.000000 0.000000 
1 1 1    3    0   32 o   4.2281   1.8611   25.904   16.492   25.904   16.492   0.0000   0.0000   4.2281   1.8611   4.2281   1.8611 -0.000000 0.000000 
1 1 1    3    0   33 o   17.526   0.7466  309.374   26.061  309.374   26.061   0.0000   0.0000   17.526   0.7466   17.526   0.7466 -0.000000 0.000000 
1 1 1    3    0   34 o   15.069   0.7789  229.410   23.330  229.410   23.330   0.0000   0.0000   15.069   0.7789   15.069   0.7789 -0.000000 0.000000 
1 1 1    3    0   35 o   16.144   0.7740  263.060   24.861  263.060   24.861   0.0000   0.0000   16.144   0.7740   16.144   0.7740 -0.000000 0.000000 
1 1 1    3    0   36 o   22.619   0.7321  514.453   33.041  514.453   33.041   0.0000   0.0000   22.619   0.7321   22.619   0.7321 -0.000000 0.000000 
1 1 1    3    0   37 o   16.790   0.7709  284.527   25.763  284.527   25.763   0.0000   0.0000   16.790   0.7709   16.790   0.7709 -0.000000 0.000000 
1 1 1    3    0   38 o   27.535   1.0475  766.011   57.497  766.011   57.497   0.0000   0.0000   27.535   1.0475   27.535   1.0475 -0.000000 0.000000 
1 1 1    3    0   39 o   2.3319   1.5742  -9.5391   21.376  -9.5391   21.376   0.0000   0.0000   2.3319   1.5742   2.3319   1.5742 -0.000000 0.000000 
1 1 1    3    0   40 o   5.2159   2.3643   40.554   26.612   40.554   26.612   0.0000   0.0000   5.2159   2.3643   5.2159   2.3643 -0.000000 0.000000 
1 1 1    3    0   41 o   7.2920   2.2185   67.366   28.250   67.366   28.250   0.0000   0.0000   7.2920   2.2185   7.2920   2.2185 -0.000000 0.000000 
1 1 1    3    0   42 o   2.9044   1.8760   0.4633   25.448   0.4633   25.448   0.0000   0.0000   2.9044   1.8760   2.9044   1.8760 -0.000000 0.000000 
1 1 1    3    0   43 o   18.251   1.0847  339.914   39.273  339.914   39.273   0.0000   0.0000   18.251   1.0847   18.251   1.0847 -0.000000 0.000000 
1 1 1    3    0   44 o   11.444   1.3545  138.592   29.859  138.592   29.859   0.0000   0.0000   11.444   1.3545   11.444   1.3545 -0.000000 0.000000 
1 1 1    3    0   45 o   8.4721   1.8034   82.989   26.857   82.989   26.857   0.0000   0.0000   8.4721   1.8034   8.4721   1.8034 -0.000000 0.000000 
1 1 1    3    0   46 o   2.6672   1.6446   6.2850   17.160   6.2850   17.160   0.0000   0.0000   2.6672   1.6446   2.6672   1.6446 -0.000000 0.000000 
1 1 1    3    0   47 o   21.717   0.7568  477.733   32.778  477.733   32.778   0.0000   0.0000   21.717   0.7568   21.717   0.7568 -0.000000 0.000000 
1 1 1    3    0   48 o   11.821   0.9262  144.501   21.586  144.501   21.586   0.0000   0.0000   11.821   0.9262   11.821   0.9262 -0.000000 0.000000 
1 1 1    3    0   49 o   6.4892   1.6418   51.374   18.426   51.374   18.426   0.0000   0.0000   6.4892   1.6418   6.4892   1.6418 -0.000000 0.000000 
1 1 1    3    0   50 o   13.008   0.8454  174.781   21.782  174.781   21.782   0.0000   0.0000   13.008   0.8454   13.008   0.8454 -0.000000 0.000000 
1 1 1    3    0   51 o   5.2472   1.7991   38.194   16.967   38.194   16.967   0.0000   0.0000   5.2472   1.7991   5.2472   1.7991 -0.000000 0.000000 
1 1 1    3    0   52 o   3.3062   1.7560   18.160   15.663   18.160   15.663   0.0000   0.0000   3.3062   1.7560   3.3062   1.7560 -0.000000 0.000000 
1 1 1    3    1    0 o   42.848   0.5975  1839.28   51.191  1792.81   72.462  1885.57   72.329   42.306   0.8564   43.389   0.8335 -1.082661 1.195041 
1 1 1    3    1    1 o   28.407   0.5015  808.001   28.489  795.077   40.335  820.867   40.244   28.180   0.7157   28.634   0.7027 -0.4540253 1.003007 
1 1 1    3    1    2 o   40.746   0.5961  1663.21   48.577  1672.92   68.679  1653.49   68.719   40.865   0.8403   40.627   0.8457 0.2385025 1.192225 
1 1 1    3    1    3 o   36.782   0.5662  1355.02   41.655  1364.99   58.882  1345.02   58.935   36.918   0.7975   36.647   0.8041 0.2714729 1.132486 
1 1 1    3    1    4 o   44.331   0.6250  1968.40   55.408  2011.21   78.362  1925.59   78.355   44.814   0.8743   43.848   0.8935 0.9656639 1.250093 
1 1 1    3    1    5 o   12.107   0.4380  146.671   10.604  144.931   15.003  148.407   14.989   12.035   0.6233   12.179   0.6154 -0.1435452 0.8759102 
1 1 1    3    1    6 o   5.5248   0.4835   30.522   5.3403   29.704   7.4453   31.390   7.6641   5.4485   0.6832   5.6010   0.6842 -0.1524973 0.9669134 
1 1 1    3    1    7 o   6.1869   0.4782   38.292   5.9160   39.332   8.4162   37.277   8.3175   6.2699   0.6712   6.1039   0.6813 0.1659946 0.9563879 
1 1 1    3    1    8 o   47.385   0.6469  2247.54   61.304  2256.95   86.770  2238.17   86.625   47.484   0.9137   47.286   0.9160 0.1980667 1.293756 
1 1 1    3    1    9 o   36.117   0.5572  1305.52   40.250  1307.55   56.907  1303.49   56.936   36.145   0.7872   36.089   0.7888 0.5630112E-01 1.114415 
1 1 1    3    1   10 o   44.040   0.6181  1942.61   54.421  1875.26   76.932  2010.06   76.993   43.275   0.8889   44.805   0.8592 -1.530426 1.236251 
1 1 1    3    1   11 o   19.136   0.4602  367.139   17.574  394.888   24.839  339.329   24.867   19.862   0.6253   18.410   0.6754 1.451738 0.9203930 
1 1 1    3    1   12 o   6.6458   0.5255   44.265   6.9819   45.507   9.8475   43.010   9.9006   6.7397   0.7306   6.5518   0.7556 0.1878691 1.050990 
1 1 1    3    1   13 o   8.6725   0.4955   75.356   8.5930   74.182   12.131   76.538   12.174   8.6046   0.7049   8.7404   0.6964 -0.1358128 0.9909042 
1 1 1    3    1   14 o   11.403   0.4693  130.226   10.701  126.143   15.059  134.390   15.208   11.222   0.6709   11.584   0.6564 -0.3614302 0.9386535 
1 1 1    3    1   15 o   7.3967   0.5509   55.403   8.0420   64.984   11.287   45.525   11.461   8.0545   0.7007   6.7390   0.8504 1.315563 1.101844 
1 1 1    3    1   16 o   37.625   0.5673  1418.44   42.687  1446.07   60.376  1390.81   60.361   37.992   0.7946   37.258   0.8100 0.7343140 1.134696 
1 1 1    3    1   17 o   4.6355   0.7752   22.474   7.1333   27.164   10.087   17.782   10.089   5.1161   1.0216   4.1548   1.1664 0.9612951 1.550479 
1 1 1    3    1   18 f   20.597   0.4748  425.538   19.482  380.906   27.479  470.640   27.624   19.508   0.7043   21.686   0.6369 -2.178196 0.9495617 
1 1 1    3    1   19 o   64.325   0.9924  4202.32  119.448  4301.77  146.154  4002.27  207.287   65.522   1.1153   63.127   1.6418 2.395416 1.984811 
1 1 1    3    1   20 f   49.967   0.9465  2503.32   94.586  2530.41  133.678  2476.16  133.853   50.238   1.3304   49.695   1.3467 0.5429802 1.893088 
1 1 1    3    1   21 o   29.045   0.7319  845.007   42.507  864.467   60.096  825.524   60.133   29.380   1.0227   28.709   1.0473 0.6704235 1.463828 
1 1 1    3    1   22 o   66.775   1.1545  4476.52  154.163  4493.61  216.695  4459.01  219.367   66.906   1.6194   66.644   1.6458 0.2623138 2.308940 
1 1 1    3    1   23 o   34.853   0.7653  1217.40   53.328  1250.53   75.391  1184.22   75.444   35.329   1.0670   34.377   1.0973 0.9514198 1.530544 
1 1 1    3    1   24 o   70.072   1.1936  4934.22  167.279  4916.69  236.677  4951.72  236.461   69.947   1.6918   70.197   1.6843 -0.2502823 2.387259 
1 1 1    3    1   25 o   11.762   0.7532  144.375   16.225  154.312   19.763  123.833   28.415   12.414   0.7960   11.110   1.2789 1.304615 1.506339 
1 1 1    3    1   26 o   41.894   0.6024  1757.98   50.475  1740.99   71.331  1775.02   71.434   41.691   0.8555   42.097   0.8484 -0.4060020 1.204857 
1 1 1    3    1   27 o   8.5695   0.7724   74.122   13.147   82.472   18.364   65.342   18.830   9.0696   1.0124   8.0694   1.1667 1.000148 1.544757 
1 1 1    3    1   28 o   8.7757   0.7442   77.282   13.059   75.892   18.559   78.644   18.378   8.6972   1.0669   8.8542   1.0378 -0.1570311 1.488443 
1 1 1    3    1   29 o   14.108   0.5829  199.589   16.446  200.652   23.126  198.502   23.392   14.147   0.8174   14.070   0.8313 0.7663250E-01 1.165805 
1 1 1    3    1   30 o   18.837   0.5276  355.897   19.860  338.968   28.063  372.881   28.109   18.387   0.7631   19.287   0.7287 -0.9000931 1.055159 
1 1 1    3    1   31 o   38.203   0.5836  1465.34   44.569  1413.85   62.997  1516.94   63.065   37.528   0.8393   38.877   0.8111 -1.349129 1.167184 
1 1 1    3    1   32 o   14.976   0.5584  225.757   16.658  202.711   23.559  248.801   23.558   14.207   0.8292   15.745   0.7481 -1.538806 1.116756 
1 1 1    3    1   33 o   18.754   0.5247  353.006   19.680  348.015   27.859  357.978   27.804   18.621   0.7481   18.887   0.7361 -0.2657661 1.049478 
1 1 1    3    1   34 o   13.420   0.5753  181.009   15.440  180.883   21.680  181.139   21.994   13.416   0.8080   13.424   0.8192 -0.8578300E-02 1.150606 
1 1 1    3    1   35 o   23.024   0.5212  532.565   23.996  542.479   33.849  522.548   34.023   23.241   0.7282   22.808   0.7459 0.4333420 1.042410 
1 1 1    3    1   36 o   24.624   0.5190  609.282   25.560  608.580   36.198  609.979   36.098   24.609   0.7354   24.638   0.7326 -0.2874756E-01 1.038040 
1 1 1    3    1   37 o   4.8168   0.9983   21.937   11.696   3.4008   16.687   39.836   16.397   3.4977   1.4516   6.1358   1.3708 -2.638061 1.996562 
1 1 1    3    1   38 o   19.522   0.5274  383.356   20.587  396.679   29.327  370.412   28.906   19.857   0.7384   19.186   0.7533 0.6710262 1.054874 
1 1 1    3    1   39 o   18.228   0.5387  334.449   19.640  337.276   27.817  331.640   27.732   18.305   0.7598   18.150   0.7640 0.1542301 1.077486 
1 1 1    3    1   40 o   12.677   0.7323  153.761   17.817  195.830   30.959  132.927   21.787   13.888   1.1146   11.466   0.9501 2.422174 1.464577 
1 1 1    3    1   41 o   16.579   0.8098  279.459   26.833  264.717   37.405  295.090   38.514   16.125   1.1598   17.033   1.1306 -0.9074802 1.619683 
1 1 1    3    1   42 o   16.705   0.8068  285.157   26.859  314.523   38.160  256.327   37.810   17.575   1.0857   15.836   1.1938 1.738737 1.613621 
1 1 1    3    1   43 o   19.293   0.7517  379.562   28.983  397.310   41.076  361.966   40.900   19.750   1.0399   18.836   1.0857 0.9143486 1.503350 
1 1 1    3    1   44 o   12.946   0.8579  172.527   22.211  173.424   31.318  171.619   31.506   12.982   1.2062   12.910   1.2202 0.7196617E-01 1.715778 
1 1 1    3    1   45 o   4.0638   1.1542   10.165   13.985   11.687   17.468   7.4473   23.340   3.9747   1.5401   4.1530   1.7196 -0.1782961 2.308454 
1 1 1    3    1   46 o   14.087   0.6016  202.545   16.939  211.992   24.048  193.244   23.862   14.418   0.8339   13.755   0.8674 0.6632309 1.203260 
1 1 1    3    1   47 o   3.3618   0.9938   2.9878   11.433   8.8940   15.575  -3.9130   16.835   3.6365   1.4407   3.0871   1.3693 0.5494387 1.987627 
1 1 1    3    1   48 o   6.7513   0.9832   50.442   12.832   48.653   18.231   52.199   18.066   6.6171   1.4201   6.8854   1.3601 -0.2683244 1.966347 
1 1 1    3    1   49 o   3.9533   1.0547   14.230   11.387   13.359   16.480   15.025   15.754   3.9169   1.5016   3.9897   1.4815 -0.7282400E-01 2.109438 
1 1 1    3    1   50 o   12.703   0.6187  168.338   15.635  146.386   21.685  192.105   22.564   11.815   0.9177   13.592   0.8300 -1.777353 1.237403 
1 1 1    3    1   51 o   3.8520   1.0418   13.722   11.402   8.2506   16.187   19.110   16.063   3.5102   1.4405   4.1939   1.5054 -0.6836929 2.083614 
1 1 1    3    1   52 o   9.9096   0.6808  105.653   13.443   95.429   18.923  116.072   19.102   9.3922   1.0074   10.427   0.9160 -1.034663 1.361556 
1 1 1    3    2    0 f   39.116   0.5657  1532.44   44.256  1508.63   62.396  1556.54   62.781   38.810   0.8039   39.422   0.7963 -0.6121101 1.131488 
1 1 1    3    2    1 o   26.228   0.4871  688.777   25.550  694.195   36.087  683.331   36.179   26.332   0.6852   26.125   0.6924 0.2071972 0.9741635 
1 1 1    3    2    2 o   41.599   0.6022  1733.78   50.086  1783.96   70.871  1683.70   70.794   42.201   0.8397   40.996   0.8634 1.205017 1.204399 
1 1 1    3    2    3 o   27.701   0.5039  768.166   27.916  757.030   39.450  779.334   39.508   27.500   0.7173   27.902   0.7080 -0.4025478 1.007828 
1 1 1    3    2    4 o   28.080   0.5062  789.310   28.420  768.127   40.185  810.508   40.198   27.702   0.7253   28.457   0.7063 -0.7546425 1.012373 
1 1 1    3    2    5 o   19.673   0.4610  387.289   18.134  379.051   25.643  395.530   25.649   19.463   0.6588   19.882   0.6450 -0.4188309 0.9219635 
1 1 1    3    2    6 o   92.420   1.0701  8565.40  197.787  8454.02  279.625  8676.93  279.802   91.817   1.5227   93.023   1.5039 -1.205826 2.140213 
1 1 1    3    2    7 o   63.914   0.7940  4091.36  101.486  4175.95  143.548  4006.82  143.497   64.575   1.1115   63.252   1.1343 1.323021 1.588096 
1 1 1    3    2    8 o   44.722   0.6254  2002.96   55.889  2106.02   79.141  1900.42   78.938   45.871   0.8626   43.572   0.9058 2.298580 1.250879 
1 1 1    3    2    9 o   82.678   0.9724  6853.69  160.777  6959.09  227.418  6748.37  227.329   83.315   1.3648   82.040   1.3855 1.274315 1.944794 
1 1 1    3    2   10 f   74.908   0.8967  5628.25  134.347  5615.27  189.916  5641.26  190.073   74.821   1.2691   74.995   1.2672 -0.1733017 1.793487 
1 1 1    3    2   11 o   24.971   0.4854  624.398   24.240  625.955   34.195  622.825   34.366   25.003   0.6838   24.940   0.6890 0.6282616E-01 0.9707351 
1 1 1    3    2   12 o   29.461   0.5130  870.428   30.166  804.889   42.533  936.763   42.791   28.342   0.7503   30.580   0.6996 -2.237780 1.025928 
1 1 1    3    2   13 f   18.695   0.4606  350.096   17.219  343.953   24.336  356.255   24.368   18.531   0.6566   18.860   0.6460 -0.3289642 0.9211609 
1 1 1    3    2   14 o   10.079   0.4813  101.869   9.6794  110.621   13.746   93.262   13.632   10.510   0.6540   9.6489   0.7064 0.8609791 0.9626335 
1 1 1    3    2   15 o   26.535   0.4952  705.541   26.265  675.156   37.099  736.076   37.190   25.961   0.7145   27.109   0.6859 -1.147808 0.9904639 
1 1 1    3    2   16 o   22.627   0.4767  512.626   21.573  504.469   30.443  520.854   30.575   22.446   0.6781   22.808   0.6703 -0.3619423 0.9534841 
1 1 1    3    2   17 o   22.479   0.4772  505.792   21.450  514.214   30.388  497.428   30.284   22.666   0.6703   22.293   0.6792 0.3732815 0.9543141 
1 1 1    3    2   18 o  100.674   1.4237 10254.08  269.356 10346.37  329.696 10068.84  467.095  101.483   1.6244   99.866   2.3386 1.616669 2.847411 
1 1 1    3    2   19 o   35.048   0.6723  1223.22   44.413  1209.80   54.230  1250.55   77.397   34.766   0.7799   35.330   1.0954 -0.5641479 1.344653 
1 1 1    3    2   20 o   35.359   0.7887  1253.47   55.722  1317.71   78.756  1189.08   78.849   36.269   1.0857   34.450   1.1444 1.819057 1.577481 
1 1 1    3    2   21 o   72.612   1.2388  5295.57  179.893  5330.59  254.255  5260.46  254.561   72.853   1.7450   72.370   1.7587 0.4833221 2.477527 
1 1 1    3    2   22 o   39.836   0.8219  1588.78   65.431  1504.33   91.198  1678.36   93.928   38.745   1.1769   40.927   1.1475 -2.181923 1.643718 
1 1 1    3    2   23 o   35.145   0.7695  1238.78   54.028  1306.82   76.340  1170.50   76.473   36.115   1.0569   34.176   1.1188 1.939453 1.539089 
1 1 1    3    2   24 o   66.872   1.1506  4492.33  153.886  4540.43  217.717  4444.32  217.539   67.231   1.6192   66.513   1.6353 0.7183838 2.301299 
1 1 1    3    2   25 o   24.962   0.6088  609.466   29.007  577.796   35.591  672.115   50.057   24.024   0.7407   25.900   0.9663 -1.876507 1.217591 
1 1 1    3    2   26 o   37.883   0.5759  1437.31   43.629  1462.96   61.743  1411.72   61.659   38.221   0.8077   37.544   0.8211 0.6762276 1.151819 
1 1 1    3    2   27 o   22.053   0.5160  487.960   22.611  559.484   32.334  419.513   31.631   23.639   0.6839   20.466   0.7727 3.172873 1.031920 
1 1 1    3    2   28 o   31.694   0.5454  1006.32   34.570  1001.85   48.911  1010.78   48.867   31.624   0.7733   31.764   0.7692 -0.1409416 1.090744 
1 1 1    3    2   29 o   15.995   0.5516  256.521   17.641  251.581   25.066  261.369   24.831   15.842   0.7911   16.148   0.7688 -0.3063326 1.103179 
1 1 1    3    2   30 o   17.194   0.5377  296.428   18.476  311.177   26.274  282.001   25.987   17.618   0.7457   16.770   0.7748 0.8479366 1.075335 
1 1 1    3    2   31 o   40.752   0.6007  1667.85   48.933  1605.43   69.086  1730.69   69.318   39.984   0.8639   41.521   0.8347 -1.536312 1.201310 
1 1 1    3    2   32 o   13.093   0.5912  172.193   15.474  172.205   22.188  172.181   21.592   13.092   0.8473   13.093   0.8246 -0.6589890E-03 1.182320 
1 1 1    3    2   33 o   25.653   0.5175  660.513   26.545  669.158   37.350  651.690   37.733   25.824   0.7232   25.482   0.7404 0.3413849 1.034946 
1 1 1    3    2   34 o   4.2923   1.0581   16.219   11.351   22.181   16.275   10.571   15.840   4.7234   1.5182   3.8611   1.4741 0.8622813 2.116143 
1 1 1    3    2   35 o   6.6450   0.9515   46.473   12.202   49.081   16.971   43.682   17.557   6.8528   1.2855   6.4373   1.4033 0.4154248 1.903073 
1 1 1    3    2   36 o   6.8722   0.9276   50.072   12.304   69.865   17.552   30.947   17.253   8.3158   1.0554   5.4287   1.5257 2.887037 1.855155 
1 1 1    3    2   37 o   15.556   0.5475  243.956   16.991  224.887   24.091  262.828   23.966   14.946   0.8059   16.166   0.7412 -1.219976 1.094963 
1 1 1    3    2   38 o   4.4497   1.0537   18.191   11.573   27.411   16.227   8.6480   16.509   5.1208   1.4928   3.7786   1.4876 1.342210 2.107446 
1 1 1    3    2   39 o   29.389   0.5401  869.507   31.747  871.149   44.893  867.864   44.902   29.417   0.7630   29.361   0.7646 0.5593491E-01 1.080237 
1 1 1    3    2   40 o   5.6946   1.1708   29.015   14.092   53.225   24.430   16.943   17.251   7.0287   1.7457   4.3604   1.5607 2.668300 2.341627 
1 1 1    3    2   41 o   18.012   0.7928  330.189   28.538  338.288   39.891  321.699   40.842   18.246   1.0931   17.779   1.1486 0.4676743 1.585648 
1 1 1    3    2   42 o   13.547   0.8626  188.873   23.199  211.409   32.494  165.444   33.132   14.398   1.1284   12.695   1.3049 1.702561 1.725130 
1 1 1    3    2   43 o   21.638   1.0524  477.166   45.545  477.166   45.545   0.0000   0.0000   21.638   1.0524  ?   ?       ?      ? 
1 1 1    3    2   44 o   11.295   0.9208  132.035   20.789  127.367   29.487  136.649   29.314   11.088   1.3296   11.502   1.2744 -0.4131565 1.841687 
1 1 1    3    2   45 o   6.1336   1.1922   38.872   14.763   30.269   18.445   54.207   24.625   5.2965   1.6036   6.9707   1.7647 -1.674214 2.384416 
1 1 1    3    2   46 o   14.688   0.5872  219.887   17.244  226.265   24.760  213.878   24.031   14.895   0.8312   14.482   0.8297 0.4129515 1.174388 
1 1 1    3    2   47 o   8.7146   0.7797   78.993   13.552   71.718   18.966   86.581   19.370   8.2919   1.1437   9.1373   1.0600 -0.8454056 1.559329 
1 1 1    3    2   48 o   8.8716   0.7691   82.368   13.603   90.426   19.367   74.523   19.111   9.3171   1.0393   8.4262   1.1340 0.8909273 1.538257 
1 1 1    3    2   49 o   8.6380   0.8311   81.630   13.493   58.879   19.046  104.549   19.117   7.2672   1.3604   10.009   0.9550 -2.741689 1.662177 
1 1 1    3    2   50 o   7.2835   0.9148   59.210   12.849   46.305   17.930   72.834   18.423   6.3265   1.4483   8.2404   1.1178 -1.913945 1.829531 
1 1 1    3    2   51 f   4.6080   1.0738   24.573   11.534   28.435   16.597   20.965   16.042   4.8930   1.5284   4.3230   1.5088 0.5699100 2.147664 
1 1 1    3    2   52 o   11.920   0.6319  151.309   15.063  148.545   21.268  154.091   21.336   11.805   0.9008   12.035   0.8864 -0.2301817 1.263822 
1 1 1    3    3    0 o   14.474   0.4181  209.665   12.104  209.458   17.042  209.876   17.192   14.467   0.5890   14.481   0.5936 -0.1432514E-01 0.8362508 
1 1 1    3    3    1 o   43.121   0.6073  1862.37   52.375  1876.73   74.087  1848.03   74.052   43.287   0.8558   42.954   0.8620 0.3327827 1.214643 
1 1 1    3    3    2 o   52.544   0.6912  2766.44   72.612  2848.20  102.813  2685.08  102.565   53.320   0.9641   51.768   0.9906 1.551922 1.382337 
1 1 1    3    3    3 o   19.931   0.4615  397.562   18.393  404.228   25.992  390.876   26.032   20.098   0.6466   19.763   0.6586 0.3349743 0.9229656 
1 1 1    3    3    4 o   37.668   0.5722  1420.30   43.105  1436.07   60.939  1404.50   60.981   37.878   0.8044   37.459   0.8140 0.4190674 1.144395 
1 1 1    3    3    5 f   66.685   0.8209  4454.43  109.488  4439.16  154.797  4469.71  154.883   66.571   1.1626   66.800   1.1593 -0.2289658 1.641877 
1 1 1    3    3    6 f  100.437   1.1512 10119.73  231.215 10333.72  327.008  9905.80  326.968  101.502   1.6108   99.372   1.6452 2.130280 2.302475 
1 1 1    3    3    7 o  150.587   1.6711 22825.40  503.257 22548.09  711.711 23102.72  711.716  149.667   2.3777  151.508   2.3488 -1.841553 3.342152 
1 1 1    3    3    8 o   90.548   1.0503  8222.09  190.188  8359.93  269.035  8084.39  268.898   91.308   1.4732   89.787   1.4974 1.521393 2.100634 
1 1 1    3    3    9 o   80.959   0.9559  6572.98  154.765  6454.09  218.878  6691.86  218.863   80.225   1.3642   81.693   1.3395 -1.468468 1.911880 
1 1 1    3    3   10 o   57.235   0.7317  3283.91   83.740  3200.22  118.326  3367.89  118.526   56.503   1.0471   57.967   1.0224 -1.464542 1.463423 
1 1 1    3    3   11 o   8.6218   0.4845   74.697   8.3001   64.551   11.683   85.035   11.794   8.0279   0.7277   9.2157   0.6399 -1.187824 0.9689937 
1 1 1    3    3   12 o   47.650   0.6483  2277.79   61.779  2305.02   87.219  2250.38   87.518   47.937   0.9097   47.363   0.9239 0.5738754 1.296613 
1 1 1    3    3   13 o   37.726   0.5681  1426.79   42.865  1440.88   60.533  1412.61   60.707   37.913   0.7983   37.538   0.8086 0.3748970 1.136289 
1 1 1    3    3   14 o   51.828   0.6833  2694.79   70.816  2640.01  100.066  2749.75  100.233   51.299   0.9753   52.357   0.9572 -1.058353 1.366569 
1 1 1    3    3   15 o   7.0495   0.5561   50.056   7.7976   55.027   10.892   44.830   11.168   7.4113   0.7348   6.6877   0.8350 0.7236047 1.112278 
1 1 1    3    3   16 o   77.178   0.9182  5982.27  141.727  5920.98  200.405  6043.58  200.459   76.781   1.3050   77.575   1.2920 -0.7942047 1.836433 
1 1 1    3    3   17 o   21.046   0.5815  441.055   23.041  436.306   28.105  450.787   40.235   20.879   0.6731   21.213   0.9483 -0.3344612 1.162910 
1 1 1    3    3   18 o   10.003   0.5958  102.096   10.245  103.992   11.843   96.458   20.418   10.195   0.5808   9.8121   1.0405 0.3825788 1.191622 
1 1 1    3    3   19 o   57.080   0.8890  3251.59   95.679  3223.21  116.947  3309.04  166.393   56.727   1.0308   57.432   1.4486 -0.7049980 1.777904 
1 1 1    3    3   20 o   29.638   0.7396  880.870   43.746  812.295   61.738  950.018   61.995   28.476   1.0840   30.799   1.0064 -2.323231 1.479198 
1 1 1    3    3   21 o  103.640   1.6786 10828.95  347.802 11161.18  491.617 10496.04  492.116  105.245   2.3356  102.035   2.4115 3.209717 3.357131 
1 1 1    3    3   22 o   8.6517   0.8565   75.912   14.636   86.688   20.278   64.195   21.145   9.3021   1.0900   8.0013   1.3214 1.300755 1.712910 
1 1 1    3    3   23 o   17.934   0.6654  322.816   23.807  345.861   33.479  299.240   33.862   18.584   0.9007   17.284   0.9796 1.300095 1.330747 
1 1 1    3    3   24 o   27.658   0.7196  767.125   39.761  739.764   56.843  793.338   55.638   27.173   1.0460   28.142   0.9885 -0.9695759 1.439156 
1 1 1    3    3   25 o   38.954   0.6981  1498.14   51.723  1450.64   63.464  1592.11   89.263   38.059   0.8337   39.848   1.1200 -1.789181 1.396280 
1 1 1    3    3   26 o   29.330   0.5291  861.440   31.035  854.355   44.129  868.374   43.655   29.210   0.7554   29.450   0.7412 -0.2393932 1.058273 
1 1 1    3    3   27 o   44.126   0.6242  1951.64   55.059  2029.80   77.948  1873.82   77.781   45.010   0.8659   43.243   0.8994 1.767273 1.248454 
1 1 1    3    3   28 o   14.779   0.5575  218.830   16.476  216.708   23.112  221.024   23.494   14.706   0.7858   14.852   0.7910 -0.1455231 1.114923 
1 1 1    3    3   29 o   27.762   0.5290  772.658   29.366  750.839   41.556  794.421   41.503   27.370   0.7592   28.155   0.7370 -0.7849941 1.058086 
1 1 1    3    3   30 o   4.9836   1.0347   25.252   11.620   13.183   17.064   35.690   15.868   4.1347   1.5406   5.8325   1.3816 -1.697757 2.069350 
1 1 1    3    3   31 o   8.1213   0.7888   67.046   12.627   54.010   17.850   80.103   17.864   7.3181   1.2196   8.9245   1.0008 -1.606430 1.577680 
1 1 1    3    3   32 o   15.176   0.5541  231.462   16.801  221.168   23.891  241.532   23.631   14.840   0.8049   15.512   0.7617 -0.6715956 1.108227 
1 1 1    3    3   33 o   15.278   0.5514  234.377   16.843  232.013   23.989  236.674   23.654   15.201   0.7891   15.354   0.7703 -0.1534100 1.102709 
1 1 1    3    3   34 o   19.588   0.6318  388.624   23.404  378.241   39.985  394.036   28.864   19.367   1.0323   19.809   0.7286 -0.4419422 1.263521 
1 1 1    3    3   35 o   4.8208   1.0775   23.090   11.794   17.564   16.642   28.667   16.718   4.3942   1.5366   5.2474   1.5110 -0.8532882 2.155054 
1 1 1    3    3   36 o   21.724   0.5200  474.456   22.590  466.239   32.011  482.607   31.882   21.536   0.7432   21.913   0.7275 -0.3771782 1.039995 
1 1 1    3    3   37 o   21.008   0.5232  443.878   21.983  441.068   31.152  446.665   31.024   20.941   0.7438   21.075   0.7360 -0.1337013 1.046409 
1 1 1    3    3   38 o   35.954   0.5721  1302.07   41.136  1318.28   58.119  1285.80   58.232   36.180   0.8032   35.727   0.8149 0.4521751 1.144230 
1 1 1    3    3   39 o   12.304   0.7357  144.638   17.326  183.616   30.305  125.712   21.118   13.452   1.1264   11.155   0.9466 2.297745 1.471319 
1 1 1    3    3   40 o   15.682   0.6700  237.544   19.961  284.510   35.287  215.444   24.205   16.750   1.0534   14.614   0.8281 2.135217 1.339924 
1 1 1    3    3   41 o   10.019   1.0402  103.372   20.820  104.041   28.836  102.643   30.092   10.060   1.4332   9.9780   1.5079 0.8235168E-01 2.080344 
1 1 1    3    3   42 o   18.326   0.7876  341.383   28.489  271.848   39.020  420.765   41.691   16.306   1.1965   20.346   1.0245 -4.039965 1.575202 
1 1 1    3    3   43 o   6.3565   1.2554   40.076   18.433   13.129   25.033   71.992   27.244   4.5757   1.8221   8.1374   1.7274 -3.561730 2.510793 
1 1 1    3    3   44 o   4.1313   1.1936   4.6187   16.392   19.501   23.546  -9.3768   22.834   4.7955   1.8052   3.4672   1.5620 1.328251 2.387165 
1 1 1    3    3   45 o   10.445   0.8494  110.089   16.808  104.235   20.472  122.194   29.441   10.081   1.0154   10.808   1.3620 -0.7266130 1.698845 
1 1 1    3    3   46 o   20.598   0.5367  431.452   22.109  436.133   31.318  426.802   31.215   20.711   0.7561   20.485   0.7619 0.2253647 1.073373 
1 1 1    3    3   47 o   9.3988   0.7464   91.722   14.012   87.313   19.952   96.013   19.682   9.1650   1.0885   9.6326   1.0217 -0.4675779 1.492842 
1 1 1    3    3   48 o   11.754   0.6407  142.622   15.041  133.550   21.146  151.913   21.398   11.365   0.9303   12.142   0.8812 -0.7766933 1.281376 
1 1 1    3    3   49 o   8.1768   0.8069   71.344   13.119   79.618   18.553   63.067   18.555   8.6828   1.0684   7.6707   1.2095 1.012130 1.613740 
1 1 1    3    3   50 o   14.500   0.5820  218.639   16.876  215.548   24.003  221.661   23.730   14.392   0.8339   14.609   0.8122 -0.2173948 1.164088 
1 1 1    3    3   51 o   11.581   0.6331  141.727   14.652  139.285   20.984  144.051   20.469   11.470   0.9148   11.692   0.8754 -0.2219467 1.266127 
1 1 1    3    3   52 o   4.9393   0.9619   27.954   11.416   48.842   16.217   7.4351   16.073   6.4727   1.2979   3.4059   1.4200 3.066752 1.923833 
1 1 1    3    4    0 o   63.337   0.7773  4020.08   98.462  4024.78  139.279  4015.39  139.214   63.374   1.0989   63.300   1.0996 0.7406616E-01 1.554584 
1 1 1    3    4    1 o   35.415   0.5445  1255.41   38.565  1278.03   54.686  1233.04   54.394   35.732   0.7652   35.097   0.7749 0.6350403 1.089047 
1 1 1    3    4    2 o   55.646   0.7168  3102.24   79.744  3210.13  112.829  2994.55  112.720   56.615   0.9965   54.678   1.0308 1.936935 1.433670 
1 1 1    3    4    3 o   46.007   0.6375  2119.01   58.661  2123.91   82.990  2114.13   82.928   46.060   0.9009   45.954   0.9023 0.1061592 1.275031 
1 1 1    3    4    4 o   78.001   0.9285  6097.21  144.850  6049.36  204.810  6145.09  204.887   77.694   1.3181   78.308   1.3082 -0.6135559 1.857062 
1 1 1    3    4    5 o   20.290   0.4647  412.291   18.831  436.593   26.615  387.931   26.646   20.890   0.6370   19.691   0.6766 1.199146 0.9293052 
1 1 1    3    4    6 o   25.351   0.4885  643.221   24.759  623.424   35.073  662.888   34.958   24.961   0.7025   25.740   0.6791 -0.7784138 0.9770809 
1 1 1    3    4    7 o  121.528   1.3678 14837.05  332.430 14977.90  470.147 14696.23  470.108  122.108   1.9251  120.949   1.9434 1.158813 2.735510 
1 1 1    3    4    8 o   99.205   1.1375  9877.37  225.679  9960.68  319.142  9794.04  319.173   99.625   1.6017   98.785   1.6155 0.8399200 2.274935 
1 1 1    3    4    9 o   25.680   0.4900  660.278   25.158  681.260   35.550  639.229   35.607   26.090   0.6813   25.271   0.7045 0.8183899 0.9800459 
1 1 1    3    4   10 o   40.253   0.5892  1623.86   47.419  1671.04   66.982  1576.46   67.141   40.841   0.8200   39.666   0.8463 1.174992 1.178443 
1 1 1    3    4   11 o   20.805   0.4658  433.511   19.380  425.946   27.365  441.123   27.449   20.623   0.6635   20.988   0.6539 -0.3646336 0.9315753 
1 1 1    3    4   12 o   32.664   0.5322  1069.22   34.767  1059.80   49.036  1078.75   49.301   32.519   0.7540   32.809   0.7513 -0.2898102 1.064410 
1 1 1    3    4   13 o   66.212   0.8155  4405.10  107.996  4408.93  152.596  4401.27  152.864   66.242   1.1518   66.183   1.1549 0.5844879E-01 1.631064 
1 1 1    3    4   14 o   35.874   0.5547  1289.61   39.797  1279.89   56.176  1299.41   56.389   35.738   0.7859   36.010   0.7830 -0.2718430 1.109370 
1 1 1    3    4   15 f   18.679   0.4634  349.483   17.300  332.195   24.381  367.013   24.551   18.213   0.6693   19.145   0.6412 -0.9317989 0.9268731 
1 1 1    3    4   16 f   11.604   0.4785  134.966   11.089  127.049   15.728  142.791   15.636   11.265   0.6981   11.944   0.6546 -0.6783533 0.9569507 
1 1 1    3    4   17 o   28.708   0.5863  817.179   28.968  809.621   33.272  840.858   58.890   28.445   0.5848   28.970   1.0164 -0.5252266 1.172643 
1 1 1    3    4   18 o   41.949   0.7180  1721.71   57.195  1638.38   69.817  1891.76   99.733   40.452   0.8630   43.446   1.1478 -2.994637 1.435999 
1 1 1    3    4   19 o   25.145   0.6197  643.257   28.966  661.946   35.283  604.625   50.728   25.719   0.6859   24.570   1.0323 1.149611 1.239436 
1 1 1    3    4   20 o   62.900   0.9645  3979.22  113.976  4002.42  139.314  3932.27  198.203   63.208   1.1020   62.592   1.5833 0.6158180 1.929049 
1 1 1    3    4   21 o   48.798   0.9237  2385.86   90.128  2329.18  125.955  2445.35  129.021   48.204   1.3065   49.391   1.3061 -1.187504 1.847383 
1 1 1    3    4   22 o   68.064   1.1705  4652.33  159.321  4573.59  223.690  4733.40  226.973   67.479   1.6575   68.649   1.6532 -1.169579 2.340971 
1 1 1    3    4   23 o   64.206   1.1453  4162.69  146.142  4652.27  205.320  3659.95  208.061   68.072   1.5081   60.341   1.7241 7.731392 2.290576 
1 1 1    3    4   24 o   30.055   0.6326  903.030   36.182  899.573   44.708  909.592   61.594   29.978   0.7457   30.131   1.0221 -0.1533394 1.265201 
1 1 1    3    4   25 o   16.878   0.6250  294.661   19.989  318.785   25.201  253.737   32.823   17.845   0.7061   15.911   1.0315 1.934099 1.250019 
1 1 1    3    4   26 o   29.222   0.6295  837.732   35.219  797.023   43.404  916.202   60.260   28.212   0.7693   30.233   0.9966 -2.021412 1.258940 
1 1 1    3    4   27 o   8.5747   0.7479   73.814   12.747   73.041   19.070   74.439   17.138   8.5326   1.1175   8.6168   0.9944 -0.8417988E-01 1.495884 
1 1 1    3    4   28 o   14.631   0.5702  214.542   16.651  233.108   23.803  196.751   23.301   15.252   0.7803   14.010   0.8316 1.241743 1.140373 
1 1 1    3    4   29 o   22.035   0.5196  486.630   22.896  483.128   32.506  490.079   32.254   21.956   0.7403   22.114   0.7293 -0.1581154 1.039149 
1 1 1    3    4   30 o   18.243   0.5339  335.620   19.333  290.062   27.455  380.429   27.228   17.004   0.8073   19.481   0.6988 -2.477200 1.067760 
1 1 1    3    4   31 o   20.054   0.5217  403.925   20.896  381.369   29.660  426.154   29.444   19.496   0.7607   20.613   0.7142 -1.117062 1.043421 
1 1 1    3    4   32 o   15.673   0.5424  246.808   16.979  262.223   24.037  231.458   23.987   16.163   0.7436   15.182   0.7900 0.9813786 1.084865 
1 1 1    3    4   33 o   13.358   0.5789  179.300   15.459  176.850   22.116  181.640   21.617   13.268   0.8334   13.448   0.8037 -0.1806307 1.157829 
1 1 1    3    4   34 o   26.417   0.5245  700.954   27.711  687.992   39.040  714.117   39.341   26.170   0.7459   26.664   0.7377 -0.4935684 1.049091 
1 1 1    3    4   35 o   20.359   0.5169  416.133   21.042  401.820   29.556  430.844   29.964   20.003   0.7388   20.715   0.7232 -0.7116337 1.033860 
1 1 1    3    4   36 o   36.888   0.5766  1369.75   42.534  1340.55   60.067  1399.13   60.239   36.491   0.8230   37.285   0.8078 -0.7933273 1.153238 
1 1 1    3    4   37 f   12.981   0.5895  169.877   15.286  160.469   21.613  179.295   21.624   12.619   0.8564   13.344   0.8102 -0.7250538 1.178917 
1 1 1    3    4   38 o   11.757   0.6470  141.788   14.890  109.810   21.241  172.687   20.879   10.419   1.0193   13.095   0.7972 -2.675800 1.294031 
1 1 1    3    4   39 o   17.557   0.7722  312.776   27.031  309.038   39.679  316.013   36.925   17.449   1.1370   17.665   1.0451 -0.2160778 1.544377 
1 1 1    3    4   40 o   15.102   0.7090  225.408   20.058  247.093   35.900  215.567   24.184   15.586   1.1517   14.618   0.8272 0.9683647 1.417973 
1 1 1    3    4   41 o   22.496   0.7793  514.806   35.045  495.285   49.576  534.301   49.545   22.063   1.1235   22.930   1.0803 -0.8674030 1.558677 
1 1 1    3    4   42 f   11.804   0.9089  142.914   21.436  134.241   29.994  151.968   30.647   11.432   1.3118   12.176   1.2584 -0.7442541 1.817843 
1 1 1    3    4   43 o   5.5664   1.3330   30.823   18.214   41.257   24.967   18.951   26.631   6.1847   1.8641   4.9481   1.9059 1.236607 2.665982 
1 1 1    3    4   44 o   3.7778   1.0925   5.5186   13.638   14.346   16.959 -10.6384   22.944   4.1244   1.5360   3.4311   1.5539 0.6933389 2.184959 
1 1 1    3    4   45 o   6.6347   1.1264   51.057   15.184   62.339   19.124   31.814   24.976   7.7480   1.2341   5.5215   1.8847 2.226569 2.252797 
1 1 1    3    4   46 o   6.7504   1.1488   47.737   15.000   37.261   18.729   66.475   25.049   5.7913   1.5753   7.7095   1.6726 -1.918201 2.297634 
1 1 1    3    4   47 o   7.2599   0.9156   56.541   12.991   60.079   18.299   52.946   18.445   7.5658   1.2093   6.9539   1.3749 0.6119056 1.831112 
1 1 1    3    4   48 o   11.781   0.6438  143.445   15.162  139.650   21.551  147.165   21.334   11.619   0.9274   11.942   0.8932 -0.3229160 1.287609 
1 1 1    3    4   49 o   4.4486   1.0577   20.679   11.572   11.847   16.170   29.952   16.569   3.7872   1.4778   5.1099   1.5137 -1.322708 2.115452 
1 1 1    3    4   50 o   14.427   0.5861  217.348   16.815  192.094   23.817  242.443   23.742   13.553   0.8786   15.300   0.7759 -1.746799 1.172183 
1 1 1    3    4   51 o   7.3721   0.8780   60.893   12.653   56.391   17.628   65.679   18.174   7.0151   1.3044   7.7292   1.1756 -0.7140903 1.756026 
1 1 1    3    4   52 o   13.162   0.5981  183.873   15.734  179.532   22.451  188.063   22.058   12.993   0.8640   13.331   0.8273 -0.3382177 1.196176 
1 1 1    3    5    0 o   48.544   0.6453  2359.13   62.651  2372.07   88.642  2346.21   88.562   48.678   0.9105   48.411   0.9147 0.2663231 1.290603 
1 1 1    3    5    1 o   27.831   0.4901  775.235   27.272  752.064   38.585  798.366   38.552   27.415   0.7037   28.247   0.6824 -0.8318615 0.9802583 
1 1 1    3    5    2 o   25.261   0.4819  639.046   24.313  601.746   34.399  676.283   34.370   24.523   0.7014   25.998   0.6610 -1.475351 0.9637542 
1 1 1    3    5    3 o   62.021   0.7760  3852.22   96.239  3932.21  136.284  3772.65  135.922   62.664   1.0874   61.378   1.1073 1.286137 1.551936 
1 1 1    3    5    4 o   58.573   0.7461  3435.18   87.396  3411.85  123.557  3458.53  123.637   58.373   1.0583   58.772   1.0518 -0.3984184 1.492125 
1 1 1    3    5    5 o   58.515   0.7450  3429.05   87.168  3337.30  123.292  3520.74  123.255   57.731   1.0678   59.298   1.0393 -1.567524 1.490080 
1 1 1    3    5    6 o   19.806   0.4609  392.569   18.251  382.632   25.863  402.426   25.759   19.556   0.6613   20.055   0.6422 -0.4997463 0.9217710 
1 1 1    3    5    7 f   63.963   0.7956  4098.67  101.775  4040.20  143.960  4157.09  143.903   63.507   1.1334   64.420   1.1169 -0.9137344 1.591268 
1 1 1    3    5    8 o   17.092   0.4534  292.554   15.477  273.201   21.823  312.138   21.953   16.522   0.6604   17.661   0.6215 -1.138966 0.9068502 
1 1 1    3    5    9 o   7.3961   0.4858   54.754   7.1828   52.367   10.077   57.219   10.241   7.2321   0.6967   7.5600   0.6773 -0.3279152 0.9716526 
1 1 1    3    5   10 o   21.203   0.4703  450.572   19.912  420.836   28.103  480.550   28.218   20.499   0.6855   21.907   0.6440 -1.408035 0.9405676 
1 1 1    3    5   11 o   23.118   0.4772  535.580   22.045  506.391   31.070  565.171   31.284   22.483   0.6910   23.754   0.6585 -1.271027 0.9544929 
1 1 1    3    5   12 f   45.102   0.6270  2040.76   56.531  1962.53   79.804  2119.56   80.091   44.232   0.9021   45.972   0.8711 -1.740295 1.254016 
1 1 1    3    5   13 o   37.775   0.5684  1430.06   42.940  1427.98   60.592  1432.15   60.861   37.747   0.8026   37.802   0.8050 -0.5480576E-01 1.136736 
1 1 1    3    5   14 f   14.344   0.4599  206.131   13.188  198.700   18.661  213.545   18.640   14.086   0.6624   14.603   0.6382 -0.5174656 0.9198614 
1 1 1    3    5   15 o   10.525   0.4881  110.954   10.271  114.033   14.496  107.851   14.556   10.672   0.6792   10.378   0.7013 0.2937584 0.9762439 
1 1 1    3    5   16 o   37.243   0.6825  1429.89   42.936  1466.90   49.346  1314.54   87.119   38.284   0.6445   36.203   1.2032 2.080917 1.364939 
1 1 1    3    5   17 o   51.567   0.7962  2680.27   70.391  2694.74   80.997  2635.63  142.282   51.883   0.7806   51.252   1.3881 0.6314430 1.592497 
1 1 1    3    5   18 o   27.888   0.6134  764.189   32.285  736.590   39.249  821.935   56.774   27.129   0.7234   28.647   0.9909 -1.518082 1.226874 
1 1 1    3    5   19 o  107.142   1.4955 11558.40  301.688 11566.07  369.144 11542.95  523.525  107.314   1.7199  106.970   2.4471 0.3432388 2.991028 
1 1 1    3    5   20 o   23.448   0.5870  534.783   26.146  503.430   31.863  599.407   45.745   22.429   0.7103   24.467   0.9348 -2.038258 1.174059 
1 1 1    3    5   21 o   77.301   1.3116  6017.68  202.286  6437.34  284.343  5587.63  287.841   80.051   1.7760   74.551   1.9305 5.500786 2.623173 
1 1 1    3    5   22 o   43.542   0.8648  1899.51   75.285  1847.50  104.941  1954.67  108.066   42.929   1.2223   44.156   1.2237 -1.227390 1.729555 
1 1 1    3    5   23 o   43.860   0.8734  1928.36   76.603  1907.27  107.183  1950.38  109.521   43.615   1.2287   44.104   1.2416 -0.4890327 1.746827 
1 1 1    3    5   24 o   20.838   0.6049  437.371   24.044  443.514   29.930  426.193   40.376   21.050   0.7109   20.626   0.9788 0.4240437 1.209741 
1 1 1    3    5   25 o   8.6300   0.9123   84.654   13.694  104.917   17.394   51.612   22.211   10.235   0.8497   7.0252   1.6147 3.209589 1.824604 
1 1 1    3    5   26 o   55.267   0.8588  3031.42   90.183  2958.96  110.723  3174.23  155.440   54.326   1.0191   56.207   1.3827 -1.880775 1.717689 
1 1 1    3    5   27 o   59.026   0.7484  3495.35   88.326  3597.59  124.855  3392.92  124.968   59.893   1.0423   58.159   1.0744 1.733948 1.496892 
1 1 1    3    5   28 o   49.430   0.6649  2451.38   65.727  2438.62   92.924  2464.15   92.979   49.301   0.9424   49.559   0.9381 -0.2581177 1.329712 
1 1 1    3    5   29 o   8.7910   0.7514   78.240   13.108   69.445   18.952   86.307   18.150   8.3105   1.1403   9.2714   0.9788 -0.9608183 1.502737 
1 1 1    3    5   30 o   20.981   0.5195  441.354   21.794  457.081   31.050  426.081   30.599   21.350   0.7272   20.613   0.7422 0.7378941 1.039071 
1 1 1    3    5   31 o   14.423   0.5614  208.804   16.193  207.315   22.785  210.324   23.017   14.371   0.7927   14.475   0.7951 -0.1037540 1.122734 
1 1 1    3    5   32 o   16.642   0.5429  278.029   18.070  276.652   25.435  279.432   25.677   16.600   0.7661   16.683   0.7696 -0.8292007E-01 1.085896 
1 1 1    3    5   33 o   15.747   0.5441  248.981   17.134  250.083   24.104  247.856   24.360   15.782   0.7637   15.711   0.7753 0.7139015E-01 1.088214 
1 1 1    3    5   34 o   22.775   0.5163  521.222   23.497  496.750   33.182  545.835   33.277   22.236   0.7461   23.313   0.7137 -1.077347 1.032508 
1 1 1    3    5   35 o   23.872   0.5227  572.860   24.914  609.710   35.245  536.054   35.224   24.643   0.7151   23.100   0.7624 1.542696 1.045303 
1 1 1    3    5   36 o   9.1981   0.7144   85.850   13.055   74.703   18.479   96.956   18.445   8.5931   1.0752   9.8030   0.9408 -1.209812 1.428723 
1 1 1    3    5   37 o   23.495   0.5232  555.234   24.573  531.612   34.553  579.406   34.954   22.987   0.7516   24.003   0.7281 -1.015507 1.046435 
1 1 1    3    5   38 o   17.297   0.5380  301.371   18.594  316.056   26.239  286.559   26.353   17.724   0.7402   16.871   0.7810 0.8531494 1.076073 
1 1 1    3    5   39 o   5.6575   1.1431   27.415   13.764   55.580   24.071   13.731   16.778   7.1964   1.6996   4.1186   1.5290 3.077806 2.286141 
1 1 1    3    5   40 o   14.301   0.7330  211.039   19.461  197.271   34.040  217.725   23.720   13.909   1.2237   14.693   0.8072 -0.7836933 1.465936 
1 1 1    3    5   41 o   11.909   0.9093  143.512   21.658   0.0000   0.0000  143.512   21.658  ?   ?    11.909   0.9093      ?      ? 
1 1 1    3    5   42 o   7.7794   1.1790   66.925   18.290   89.787   25.121   41.137   26.680   9.3416   1.3446   6.2172   1.9372 3.124409 2.358065 
1 1 1    3    5   43 o   32.668   0.8029  1091.95   52.409  1088.39   72.542  1095.84   75.800   32.627   1.1117   32.708   1.1587 -0.8058929E-01 1.605771 
1 1 1    3    5   44 o   7.6390   1.0901   58.232   15.468   45.795   18.867   83.727   27.013   6.4894   1.4857   8.7887   1.5956 -2.299283 2.180210 
1 1 1    3    5   45 o   12.298   0.7622  155.962   17.834  156.490   22.105  154.976   30.183   12.384   0.8925   12.212   1.2358 0.1717453 1.524386 
1 1 1    3    5   46 o   14.958   0.7045  231.499   20.101  233.801   25.033  227.321   33.723   15.132   0.8272   14.783   1.1406 0.3483171 1.408959 
1 1 1    3    5   47 o   10.135   0.7131  106.670   14.404  114.329   20.121   98.619   20.630   10.527   0.9557   9.7430   1.0587 0.7838869 1.426274 
1 1 1    3    5   48 o   7.3639   0.8986   58.599   12.899   64.924   18.407   52.496   18.082   7.8385   1.1742   6.8893   1.3606 0.9491410 1.797180 
1 1 1    3    5   49 o   3.3234   0.9889   4.2106   11.235   6.9441   15.594   1.2600   16.201   3.4477   1.4143   3.1991   1.3826 0.2485776 1.977812 
1 1 1    3    5   50 o   5.7041   1.0404   38.045   12.037   44.232   17.176   32.075   16.873   6.1840   1.4189   5.2242   1.5220 0.9598470 2.080766 
1 1 1    3    5   51 o   4.4617   1.0098   21.600   11.215   35.997   16.032   7.8059   15.693   5.4911   1.4415   3.4323   1.4146 2.058882 2.019685 
1 1 1    3    5   52 o   6.4076   0.9958   49.427   12.429   44.317   17.377   54.780   17.786   6.0191   1.4587   6.7962   1.3560 -0.7770267 1.991644 
1 1 1    3    6    0 o   21.343   0.4434  455.880   18.919  445.124   26.857  466.476   26.656   21.093   0.6366   21.593   0.6172 -0.5002804 0.8867276 
1 1 1    3    6    1 o   25.440   0.4741  647.512   24.123  652.287   34.163  642.765   34.067   25.533   0.6690   25.346   0.6720 0.1871185 0.9482448 
1 1 1    3    6    2 o   49.683   0.6623  2472.67   65.755  2363.85   93.236  2580.35   92.750   48.594   0.9593   50.773   0.9134 -2.179131 1.324618 
1 1 1    3    6    3 o   19.996   0.4575  400.000   18.296  404.688   25.990  395.396   25.759   20.112   0.6461   19.880   0.6479 0.2322540 0.9150063 
1 1 1    3    6    4 o   19.972   0.4599  399.091   18.371  397.269   26.001  400.907   25.960   19.927   0.6524   20.018   0.6484 -0.9108543E-01 0.9198415 
1 1 1    3    6    5 o   28.244   0.5064  799.005   28.569  753.000   40.450  844.796   40.356   27.431   0.7373   29.056   0.6944 -1.625105 1.012841 
1 1 1    3    6    6 o   13.406   0.4435  179.966   11.874  191.553   16.818  168.451   16.766   13.837   0.6077   12.975   0.6461 0.8616323 0.8870195 
1 1 1    3    6    7 o   47.889   0.6518  2296.92   62.431  2291.08   88.298  2302.75   88.284   47.828   0.9231   47.950   0.9206 -0.1219215 1.303671 
1 1 1    3    6    8 o   14.811   0.4469  219.590   13.239  219.832   18.666  219.346   18.780   14.819   0.6298   14.803   0.6343 0.1650715E-01 0.8938831 
1 1 1    3    6    9 o   32.102   0.5309  1032.73   34.064  986.950   48.093  1078.83   48.255   31.387   0.7661   32.818   0.7352 -1.430798 1.061825 
1 1 1    3    6   10 o   60.964   0.7676  3732.67   93.588  3724.60  132.268  3740.77  132.438   60.898   1.0860   61.030   1.0850 -0.1323242 1.535135 
1 1 1    3    6   11 o   32.411   0.5325  1053.50   34.486  1102.25   48.679  1004.37   48.864   33.166   0.7339   31.656   0.7718 1.510229 1.065015 
1 1 1    3    6   12 o   35.465   0.5525  1261.03   39.151  1194.17   55.254  1328.45   55.482   34.518   0.8004   36.411   0.7619 -1.892906 1.104998 
1 1 1    3    6   13 o   21.098   0.4688  445.768   19.781  439.811   27.903  451.787   28.047   20.956   0.6658   21.240   0.6603 -0.2836590 0.9376408 
1 1 1    3    6   14 o   39.207   0.7048  1523.38   52.167  1487.22   63.619  1597.59   91.140   38.524   0.8257   39.890   1.1424 -1.365719 1.409557 
1 1 1    3    6   15 o   50.405   0.7790  2548.75   67.429  2549.69   77.554  2545.85  136.490   50.460   0.7685   50.351   1.3554 0.1097565 1.558087 
1 1 1    3    6   16 o   33.975   0.6303  1153.98   36.641  1152.10   42.046  1159.90   74.701   33.931   0.6196   34.019   1.0979 -0.8882141E-01 1.260670 
1 1 1    3    6   17 o   38.119   0.6716  1462.79   43.713  1469.80   50.196  1440.80   88.930   38.324   0.6549   37.914   1.1728 0.4103584 1.343252 
1 1 1    3    6   18 o   18.930   0.5857  358.214   20.813  357.245   25.364  360.211   36.415   18.895   0.6712   18.966   0.9600 -0.7157898E-01 1.171384 
1 1 1    3    6   19 o   58.469   0.9063  3409.57   99.826  3375.78  121.869  3478.47  174.029   58.054   1.0496   58.884   1.4777 -0.8294792 1.812561 
1 1 1    3    6   20 o   37.849   0.6950  1417.43   49.612  1384.58   60.448  1485.25   86.840   37.193   0.8126   38.505   1.1277 -1.311932 1.389962 
1 1 1    3    6   21 o   70.519   1.2094  4997.60  170.486  5098.25  239.149  4893.58  243.108   71.247   1.6783   69.790   1.7417 1.456421 2.418729 
1 1 1    3    6   22 o   10.163   0.7870  103.500   15.987  103.338   22.219  103.674   23.021   10.155   1.0940   10.171   1.1318 -0.1575089E-01 1.574065 
1 1 1    3    6   23 o   40.458   0.8390  1640.78   67.874  1637.42   94.936  1644.29   97.077   40.417   1.1745   40.500   1.1985 -0.8270264E-01 1.678020 
1 1 1    3    6   24 o   44.238   0.7396  1930.40   62.350  1863.03   76.626  2062.40  107.259   43.128   0.8884   45.348   1.1826 -2.220360 1.479117 
1 1 1    3    6   25 o   43.866   0.7701  1961.29   63.469  2027.24   78.170  1833.70  108.727   44.987   0.8688   42.744   1.2718 2.242603 1.540254 
1 1 1    3    6   26 o   25.866   0.6235  660.964   30.735  640.377   37.805  701.095   52.784   25.288   0.7475   26.445   0.9980 -1.156916 1.246913 
1 1 1    3    6   27 o   32.793   0.5484  1077.21   35.945  1127.65   51.155  1028.02   50.520   33.552   0.7623   32.034   0.7885 1.518349 1.096786 
1 1 1    3    6   28 o   24.066   0.5171  580.134   24.882  596.187   35.601  564.805   34.789   24.392   0.7298   23.741   0.7327 0.6508350 1.034117 
1 1 1    3    6   29 o   7.6450   0.8356   59.777   12.362   70.284   17.749   49.879   17.228   8.3626   1.0612   6.9274   1.2910 1.435194 1.671171 
1 1 1    3    6   30 o   17.028   0.5332  290.905   18.152  281.253   25.619  300.635   25.722   16.744   0.7650   17.313   0.7429 -0.5689030 1.066344 
1 1 1    3    6   31 o   36.893   0.5737  1367.26   42.302  1308.09   59.767  1426.64   59.882   36.090   0.8280   37.696   0.7943 -1.606339 1.147384 
1 1 1    3    6   32 o   5.7868   0.9558   34.782   11.713   16.683   16.564   52.885   16.565   4.3328   1.5315   7.2409   1.1439 -2.908101 1.911546 
1 1 1    3    6   33 o   10.488   0.6601  110.633   13.841  114.078   19.828  107.360   19.330   10.647   0.9312   10.328   0.9358 0.3185921 1.320139 
1 1 1    3    6   34 o   44.163   0.6268  1963.48   55.351  2002.84   78.176  1923.91   78.381   44.610   0.8762   43.715   0.8965 0.8943748 1.253577 
1 1 1    3    6   35 o   12.901   0.5894  167.405   15.205  164.318   21.460  170.517   21.548   12.781   0.8395   13.021   0.8274 -0.2399454 1.178744 
1 1 1    3    6   36 o   5.0379   1.0610   26.279   11.530   23.313   16.297   29.250   16.314   4.8000   1.5168   5.2759   1.4839 -0.4759789 2.121903 
1 1 1    3    6   37 o   7.0010   0.9194   51.427   12.399   50.350   17.424   52.531   17.647   6.9238   1.3062   7.0783   1.2943 -0.1545815 1.838821 
1 1 1    3    6   38 o   13.217   0.7464  181.344   18.172  164.946   31.997  189.150   22.077   12.730   1.2568   13.703   0.8056 -0.9730062 1.492778 
1 1 1    3    6   39 f   22.674   0.6534  520.972   27.761  514.567   48.461  524.101   33.869   22.529   1.0755   22.818   0.7421 -0.2892017 1.306707 
1 1 1    3    6   40 o   23.184   0.6426  530.483   28.295  584.284   49.310  504.069   34.550   24.005   1.0271   22.363   0.7725 1.641418 1.285156 
1 1 1    3    6   41 o   16.698   0.6855  291.830   21.608  252.678   35.759  314.348   27.119   15.745   1.1356   17.652   0.7682 -1.907472 1.371009 
1 1 1    3    6   42 o   10.915   0.9506  121.942   20.683  113.768   27.908  131.902   30.807   10.516   1.3270   11.315   1.3614 -0.7988052 1.901108 
1 1 1    3    6   43 o   10.073   1.0079  104.171   20.173   89.764   27.110  122.044   30.195   9.2921   1.4588   10.854   1.3910 -1.561446 2.015701 
1 1 1    3    6   44 o   19.323   0.6571  362.999   24.004  329.770   28.963  435.887   42.896   18.025   0.8034   20.621   1.0401 -2.595575 1.314261 
1 1 1    3    6   45 o   12.605   0.7471  160.124   18.221  150.672   22.751  177.033   30.429   12.135   0.9374   13.074   1.1637 -0.9390783 1.494274 
1 1 1    3    6   46 o   9.4780   0.8995   91.574   16.362   84.782   20.160  104.681   28.005   9.0318   1.1161   9.9243   1.4109 -0.8924589 1.798973 
1 1 1    3    6   47 o   12.083   0.6340  150.365   15.294  160.193   21.618  140.517   21.640   12.491   0.8654   11.676   0.9267 0.8145237 1.267905 
1 1 1    3    6   48 o   3.5004   1.0214   5.8458   11.662   2.4284   16.534   9.2294   16.452   3.3196   1.4149   3.6811   1.4734 -0.3614676 2.042782 
1 1 1    3    6   49 o   5.2092   1.0032   30.770   11.707   14.369   16.546   47.211   16.566   3.9485   1.5068   6.4700   1.3248 -2.521490 2.006377 
1 1 1    3    6   50 o   7.1546   0.9341   58.823   12.783   78.157   18.053   39.380   18.103   8.5504   1.0557   5.7588   1.5413 2.791650 1.868174 
1 1 1    3    6   51 o   7.5619   0.8479   64.075   12.460   56.670   17.541   71.616   17.702   7.0192   1.2973   8.1047   1.0921 -1.085491 1.695788 
1 1 1    3    6   52 o   8.5598   0.7661   81.290   13.055   87.630   18.234   74.621   18.700   8.9511   1.0185   8.1684   1.1447 0.7826357 1.532201 
1 1 1    3    7    0 o   18.491   0.4285  342.563   15.822  323.124   22.512  361.537   22.242   17.971   0.6263   19.010   0.5850 -1.038790 0.8570352 
1 1 1    3    7    1 o   62.316   0.7672  3889.17   95.609  3842.42  135.451  3935.60  134.972   61.942   1.0934   62.690   1.0765 -0.7479172 1.534379 
1 1 1    3    7    2 o  111.507   1.2567 12482.76  280.253 12456.83  396.723 12508.59  395.953  111.390   1.7808  111.623   1.7736 -0.2329483 2.513344 
1 1 1    3    7    3 o   61.850   0.7717  3831.28   95.461  3862.51  135.256  3800.29  134.751   62.101   1.0890   61.598   1.0938 0.5026321 1.543459 
1 1 1    3    7    4 o   24.417   0.4802  596.495   23.445  609.326   33.333  583.932   32.982   24.677   0.6754   24.157   0.6827 0.5198402 0.9603033 
1 1 1    3    7    5 o   18.832   0.4556  354.920   17.155  364.608   24.320  345.327   24.202   19.088   0.6370   18.576   0.6514 0.5118523 0.9111269 
1 1 1    3    7    6 o   45.443   0.6328  2069.12   57.483  1996.37   81.316  2141.79   81.271   44.643   0.9107   46.243   0.8787 -1.600090 1.265557 
1 1 1    3    7    7 o   45.240   0.6299  2051.21   56.989  2014.20   80.580  2088.24   80.609   44.831   0.8987   45.649   0.8829 -0.8182564 1.259851 
1 1 1    3    7    8 o   53.786   0.7028  2902.21   75.593  2861.06  106.856  2943.45  106.954   53.403   1.0005   54.169   0.9872 -0.7657127 1.405546 
1 1 1    3    7    9 o   39.436   0.5834  1559.40   46.000  1512.36   64.997  1606.60   65.110   38.839   0.8368   40.034   0.8132 -1.194653 1.166806 
1 1 1    3    7   10 o   18.494   0.4592  342.650   16.981  351.334   23.983  333.919   24.047   18.729   0.6403   18.258   0.6585 0.4709187 0.9184791 
1 1 1    3    7   11 o   13.581   0.4527  184.720   12.297  186.605   17.380  182.830   17.401   13.651   0.6366   13.512   0.6439 0.1390085 0.9054925 
1 1 1    3    7   12 o   46.184   0.6358  2138.82   58.722  2101.12   82.948  2176.70   83.143   45.775   0.9060   46.593   0.8922 -0.8179588 1.271615 
1 1 1    3    7   13 o   50.148   0.7750  2519.76   66.802  2515.12   76.828  2534.15  135.242   50.103   0.7667   50.193   1.3472 -0.8977509E-01 1.550099 
1 1 1    3    7   14 o   32.661   0.6216  1070.06   34.680  1071.23   39.794  1066.38   70.716   32.715   0.6082   32.608   1.0843 0.1068039 1.243258 
1 1 1    3    7   15 o   24.811   0.5580  606.120   23.794  596.646   27.268  636.353   48.712   24.419   0.5583   25.203   0.9664 -0.7841301 1.116091 
1 1 1    3    7   16 o   45.265   0.6887  1967.93   54.463  1885.13   62.570  2226.81  110.632   43.398   0.7209   47.132   1.1736 -3.734093 1.377340 
1 1 1    3    7   17 o   54.953   0.8813  3041.29   90.787  3068.16  110.829  2986.48  158.290   55.347   1.0012   54.558   1.4507 0.7890701 1.762617 
1 1 1    3    7   18 o   35.281   0.6834  1245.70   45.183  1244.30   55.000  1248.61   79.243   35.259   0.7799   35.303   1.1223 -0.4414749E-01 1.366714 
1 1 1    3    7   19 o   65.352   0.9931  4291.09  121.909  4306.40  148.907  4259.97  212.297   65.562   1.1356   65.143   1.6295 0.4187469 1.986154 
1 1 1    3    7   20 o   94.298   1.3287  8910.43  235.888  8858.82  288.115  9015.35  410.828   93.964   1.5331   94.632   2.1707 -0.6678391 2.657484 
1 1 1    3    7   21 o   24.754   0.7051  616.770   34.735  659.357   47.976  569.852   50.356   25.659   0.9349   23.850   1.0557 1.809818 1.410131 
1 1 1    3    7   22 o   46.265   0.9015  2146.51   83.377  2147.34  116.304  2145.63  119.592   46.276   1.2566   46.253   1.2928 0.2214050E-01 1.802903 
1 1 1    3    7   23 o   30.559   0.6499  925.056   37.398  905.615   45.519  965.438   65.603   30.078   0.7567   31.040   1.0568 -0.9621563 1.299733 
1 1 1    3    7   24 o   50.630   0.9526  2568.41   96.460  2568.41   96.460   0.0000   0.0000   50.630   0.9526  ?   ?       ?      ? 
1 1 1    3    7   25 o   27.522   0.6462  782.107   33.449  834.551   41.654  686.890   56.127   28.871   0.7214   26.173   1.0722 2.697977 1.292334 
1 1 1    3    7   26 o   26.261   0.6368  706.059   31.684  741.645   39.548  642.284   52.943   27.215   0.7266   25.308   1.0460 1.907022 1.273587 
1 1 1    3    7   27 o   40.649   0.7153  1631.43   55.403  1573.56   68.073  1744.97   95.352   39.618   0.8591   41.680   1.1439 -2.061604 1.430555 
1 1 1    3    7   28 o   8.3446   0.7496   69.003   12.426   79.446   18.902   61.057   16.489   8.8930   1.0628   7.7963   1.0575 1.096676 1.499269 
1 1 1    3    7   29 o   33.190   0.5532  1106.23   36.641  1020.19   51.753  1192.71   51.884   31.890   0.8114   34.489   0.7522 -2.598732 1.106423 
1 1 1    3    7   30 o   18.172   0.5269  331.424   19.121  309.028   26.904  354.283   27.181   17.550   0.7665   18.794   0.7231 -1.244591 1.053793 
1 1 1    3    7   31 o   5.1641   1.0455   27.829   11.450   22.975   16.834   32.008   15.620   4.8112   1.5438   5.5171   1.4102 -0.7059641 2.090967 
1 1 1    3    7   32 o   15.377   0.5467  237.428   16.809  243.269   23.768  231.582   23.776   15.567   0.7634   15.187   0.7828 0.3800278 1.093373 
1 1 1    3    7   33 o   18.977   0.5248  362.027   19.895  343.243   28.220  380.589   28.053   18.485   0.7633   19.469   0.7205 -0.9844761 1.049632 
1 1 1    3    7   34 o   25.010   0.5202  628.154   26.021  624.897   36.665  631.460   36.935   24.944   0.7349   25.075   0.7365 -0.1304073 1.040465 
1 1 1    3    7   35 o   26.319   0.5232  696.207   27.540  690.714   38.939  701.704   38.957   26.214   0.7427   26.423   0.7372 -0.2087231 1.046440 
1 1 1    3    7   36 o   4.0518   1.0382   13.045   11.193   20.423   15.830   5.6687   15.829   4.5570   1.4996   3.5465   1.4361 1.010531 2.076391 
1 1 1    3    7   37 o   13.317   0.5807  178.628   15.465  181.097   22.023  176.227   21.721   13.408   0.8213   13.226   0.8211 0.1814680 1.161354 
1 1 1    3    7   38 o   22.389   0.6498  505.960   27.350  506.644   47.625  505.624   33.408   22.364   1.0648   22.415   0.7452 -0.5087471E-01 1.299641 
1 1 1    3    7   39 o   10.632   0.8649  120.993   16.674  100.091   29.280  131.025   20.285   9.8720   1.4830   11.391   0.8904 -1.519241 1.729723 
1 1 1    3    7   40 o   14.286   0.7081  199.253   19.166  230.378   33.879  184.603   23.244   15.051   1.1254   13.520   0.8596 1.531108 1.416151 
1 1 1    3    7   41 o   14.501   0.7026  211.268   19.410  220.734   33.217  206.361   23.918   14.713   1.1288   14.288   0.8370 0.4249249 1.405259 
1 1 1    3    7   42 o   12.493   0.8868  160.617   22.023  164.234   29.781  156.251   32.717   12.668   1.1754   12.318   1.3280 0.3505402 1.773506 
1 1 1    3    7   43 o   7.4398   1.1219   59.606   15.284   60.488   18.301   57.574   27.789   7.6720   1.1927   7.2076   1.9006 0.4643292 2.243820 
1 1 1    3    7   44 o   4.3370   1.1718   14.979   14.456   22.093   17.556  -0.0003   25.476   4.6760   1.5802   3.9980   1.7308 0.6779790 2.343653 
1 1 1    3    7   45 o   12.455   0.7650  156.566   18.274  148.150   22.568  172.588   31.141   12.027   0.9382   12.882   1.2087 -0.8544264 1.530089 
1 1 1    3    7   46 o   10.806   0.8004  112.805   16.631   89.960   20.400  158.076   28.718   9.3066   1.0960   12.306   1.1668 -2.999588 1.600811 
1 1 1    3    7   47 o   4.4178   0.9694   16.157   11.796  -7.8156   16.918   38.839   16.456   2.9261   1.3288   5.9096   1.4117 -2.983488 1.938713 
1 1 1    3    7   48 o   5.8717   1.0441   39.138   12.250   37.262   17.099   41.116   17.559   5.7247   1.4819   6.0186   1.4711 -0.2938833 2.088113 
1 1 1    3    7   49 o   5.7483   1.0122   38.168   12.098   53.615   17.345   23.537   16.881   6.9104   1.3028   4.5862   1.5495 2.324204 2.024429 
1 1 1    3    7   50 o   5.3840   1.0401   34.375   11.768   42.137   16.395   26.127   16.901   6.0284   1.3885   4.7395   1.5491 1.288942 2.080255 
1 1 1    3    7   51 o   4.8040   1.0132   26.275   11.568   42.630   16.606   10.852   16.125   5.9872   1.4101   3.6208   1.4554 2.366325 2.026405 
1 1 1    3    7   52 o   11.828   0.6266  149.609   14.797  138.258   20.406  162.196   21.488   11.344   0.8994   12.312   0.8726 -0.9679098 1.253185 
1 1 1    3    8    0 o   72.493   1.0399  5253.15  143.366  5211.14  176.860  5333.65  244.829   72.107   1.2264   72.878   1.6797 -0.7709808 2.079771 
1 1 1    3    8    1 o   49.150   0.6522  2418.70   64.106  2470.94   91.036  2367.32   90.289   49.676   0.9163   48.623   0.9285 1.053570 1.304467 
1 1 1    3    8    2 o   30.393   0.5078  924.445   30.862  931.776   44.005  917.349   43.296   30.512   0.7211   30.275   0.7150 0.2369270 1.015521 
1 1 1    3    8    3 o   56.108   0.7161  3153.91   80.354  3213.16  114.099  3095.61  113.181   56.631   1.0074   55.584   1.0181 1.046623 1.432258 
1 1 1    3    8    4 o   44.156   0.6179  1952.87   54.566  1968.11   77.572  1937.93   76.769   44.327   0.8750   43.986   0.8727 0.3410072 1.235783 
1 1 1    3    8    5 o   58.998   0.7494  3491.04   88.429  3492.45  125.232  3489.64  124.884   59.010   1.0611   58.986   1.0586 0.2336121E-01 1.498851 
1 1 1    3    8    6 o   9.7495   0.4503   95.197   8.7733  100.245   12.456   90.227   12.359   10.006   0.6224   9.4927   0.6510 0.5136652 0.9006519 
1 1 1    3    8    7 o   16.830   0.4515  283.693   15.192  291.803   21.516  275.628   21.455   17.070   0.6302   16.590   0.6466 0.4804707 0.9029237 
1 1 1    3    8    8 o   39.376   0.5827  1554.93   45.863  1498.54   64.835  1611.39   64.884   38.659   0.8385   40.092   0.8092 -1.432888 1.165302 
1 1 1    3    8    9 o   54.469   0.7081  2978.34   77.134  2995.12  109.074  2961.55  109.094   54.623   0.9984   54.315   1.0043 0.3081398 1.416116 
1 1 1    3    8   10 o   5.7588   0.5404   33.245   6.2196   31.735   8.7842   34.763   8.8076   5.6274   0.7805   5.8902   0.7476 -0.2628112 1.080797 
1 1 1    3    8   11 o   34.575   0.5466  1198.44   37.766  1139.07   53.341  1258.12   53.477   33.715   0.7911   35.436   0.7546 -1.721405 1.093223 
1 1 1    3    8   12 o   16.342   0.5053  253.148   14.393  239.505   16.477  297.086   29.569   15.469   0.5326   17.215   0.8588 -1.746683 1.010529 
1 1 1    3    8   13 o   61.336   0.8803  3738.85   93.304  3701.65  107.375  3853.53  188.531   60.780   0.8833   61.892   1.5231 -1.112053 1.760667 
1 1 1    3    8   14 o   16.765   0.5524  287.386   15.566  292.661   17.813  270.351   32.012   17.103   0.5208   16.426   0.9744 0.6761532 1.104831 
1 1 1    3    8   15 o   29.520   0.5695  836.048   29.237  801.346   33.512  946.634   59.824   28.299   0.5921   30.742   0.9730 -2.442408 1.139002 
1 1 1    3    8   16 o   22.459   0.5750  515.871   21.775  525.676   24.957  484.605   44.566   22.922   0.5444   21.995   1.0131 0.9268436 1.150078 
1 1 1    3    8   17 o   27.119   0.6561  767.042   32.563  819.999   39.642  657.172   57.099   28.626   0.6924   25.612   1.1147 3.013575 1.312236 
1 1 1    3    8   18 o   45.973   0.7830  2117.07   67.553  2116.61   82.358  2118.01  118.093   45.980   0.8956   45.966   1.2846 0.1345062E-01 1.565952 
1 1 1    3    8   19 o   22.020   0.5808  467.953   24.296  433.446   29.535  540.178   42.730   20.812   0.7096   23.228   0.9198 -2.415945 1.161690 
1 1 1    3    8   20 o   50.693   0.8295  2575.86   78.668  2576.90   95.650  2573.68  138.301   50.728   0.9428   50.658   1.3651 0.7028961E-01 1.658979 
1 1 1    3    8   21 f   29.613   0.6462  883.865   35.489  893.583   42.937  862.912   63.047   29.879   0.7185   29.346   1.0742 0.5335426 1.292347 
1 1 1    3    8   22 o   66.604   1.1619  4460.99  154.627  4616.19  216.736  4300.10  220.668   67.793   1.5985   65.415   1.6867 2.378548 2.323819 
1 1 1    3    8   23 o   45.721   0.7675  2064.84   66.203  2005.98   80.589  2186.99  116.099   44.751   0.9004   46.691   1.2433 -1.940395 1.535073 
1 1 1    3    8   24 o   26.575   0.6422  713.962   31.862  725.929   38.830  689.300   55.744   26.928   0.7210   26.222   1.0629 0.7058964 1.284409 
1 1 1    3    8   25 o   49.252   0.8012  2421.06   74.851  2394.45   92.010  2473.13  128.709   48.878   0.9412   49.625   1.2968 -0.7465820 1.602379 
1 1 1    3    8   26 o   51.497   0.8474  2702.18   81.900  2782.29  100.665  2545.32  140.858   52.680   0.9554   50.314   1.3998 2.366543 1.694775 
1 1 1    3    8   27 o   16.336   0.6547  268.312   20.451  269.678   25.469  265.834   34.312   16.403   0.7764   16.270   1.0545 0.1331100 1.309446 
1 1 1    3    8   28 o   28.428   0.5294  809.968   30.094  829.229   42.858  791.235   42.267   28.762   0.7450   28.095   0.7522 0.6672974 1.058741 
1 1 1    3    8   29 o   40.871   0.6020  1676.70   49.208  1649.12   69.452  1704.50   69.731   40.532   0.8568   41.209   0.8461 -0.6768494 1.204096 
1 1 1    3    8   30 f   34.401   0.5599  1187.89   38.519  1187.10   54.311  1188.69   54.640   34.390   0.7896   34.412   0.7939 -0.2233887E-01 1.119748 
1 1 1    3    8   31 f   18.785   0.5227  355.360   19.523  309.703   27.516  401.645   27.705   17.562   0.7834   20.009   0.6923 -2.446690 1.045462 
1 1 1    3    8   32 o   19.805   0.5216  393.818   20.631  366.364   28.978  422.034   29.378   19.103   0.7585   20.507   0.7163 -1.404411 1.043232 
1 1 1    3    8   33 o   34.158   0.5579  1173.00   38.095  1124.23   53.703  1222.41   54.048   33.440   0.8030   34.876   0.7749 -1.435928 1.115889 
1 1 1    3    8   34 o   11.645   0.6186  136.383   14.403  137.535   20.660  135.294   20.091   11.692   0.8835   11.598   0.8662 0.9432220E-01 1.237243 
1 1 1    3    8   35 o   11.383   0.6281  130.540   14.295  134.531   20.461  126.735   19.979   11.554   0.8855   11.213   0.8909 0.3403034 1.256102 
1 1 1    3    8   36 o   5.1827   1.0690   27.933   11.925   21.901   16.909   33.904   16.822   4.7111   1.5499   5.6543   1.4728 -0.9431825 2.138071 
1 1 1    3    8   37 o   21.373   0.5217  459.495   22.300  468.196   31.723  450.994   31.355   21.573   0.7352   21.172   0.7405 0.4009132 1.043495 
1 1 1    3    8   38 o   25.043   0.6596  632.511   30.902  636.259   54.373  630.723   37.557   25.054   1.0851   25.033   0.7502 0.2098083E-01 1.319191 
1 1 1    3    8   39 o   19.495   0.6528  370.139   24.047  427.030   42.742  343.791   29.087   20.522   1.0414   18.468   0.7875 2.053736 1.305642 
1 1 1    3    8   40 o   12.641   0.8659  161.437   21.892   0.0000   0.0000  161.437   21.892  ?   ?    12.641   0.8659      ?      ? 
1 1 1    3    8   41 o   34.360   0.6965  1206.43   45.274  1173.72   77.220  1223.56   55.888   33.916   1.1384   34.804   0.8029 -0.8874512 1.393042 
1 1 1    3    8   42 o   20.582   0.6484  425.661   25.386  443.464   43.556  416.502   31.242   20.860   1.0440   20.303   0.7694 0.5568943 1.296870 
1 1 1    3    8   43 o   4.4558   1.2148   14.856   14.649   13.675   17.963   17.202   25.312   4.1460   1.5729   4.7657   1.8518 -0.6197405 2.429694 
1 1 1    3    8   44 o   11.274   0.8126  123.524   17.382  108.517   20.983  156.347   31.031   10.285   1.0200   12.263   1.2653 -1.977500 1.625224 
1 1 1    3    8   45 o   12.714   0.7563  166.125   18.219  164.181   22.400  169.926   31.318   12.670   0.8840   12.758   1.2274 -0.8860397E-01 1.512562 
1 1 1    3    8   46 o   5.7167   1.1959   37.615   14.657   42.480   18.150   28.496   24.852   6.1816   1.4864   5.2519   1.8739 0.9297295 2.391785 
1 1 1    3    8   47 o   6.5956   1.1273   45.235   14.299   33.922   17.561   67.487   24.628   5.4881   1.5382   7.7031   1.6484 -2.214996 2.254595 
1 1 1    3    8   48 o   3.7833   1.0434   11.612   11.403   10.352   16.630   12.730   15.665   3.7383   1.4862   3.8284   1.4649 -0.9008646E-01 2.086845 
1 1 1    3    8   49 o   8.3199   0.7777   74.193   12.914   77.674   18.040   70.533   18.495   8.5417   1.0560   8.0981   1.1419 0.4436522 1.555345 
1 1 1    3    8   50 o   4.6195   1.0549   24.169   11.521   33.494   16.532   15.364   16.064   5.3019   1.4946   3.9371   1.4890 1.364862 2.109738 
1 1 1    3    8   51 o   11.874   0.6325  150.140   15.003  158.175   21.229  142.123   21.205   12.212   0.8692   11.537   0.9190 0.6750479 1.264969 
1 1 1    3    9    0 o   38.549   0.5583  1488.23   43.041  1498.34   61.301  1478.40   60.447   38.678   0.7925   38.420   0.7867 0.2578888 1.116614 
1 1 1    3    9    1 o   37.718   0.5559  1426.69   41.886  1364.95   59.785  1486.21   58.701   36.914   0.8098   38.522   0.7619 -1.608486 1.111884 
1 1 1    3    9    2 o   23.176   0.4592  537.455   21.277  552.802   30.498  522.902   29.698   23.498   0.6489   22.854   0.6498 0.6443386 0.9183192 
1 1 1    3    9    3 o   37.443   0.5592  1405.01   41.863  1382.73   59.629  1426.68   58.788   37.150   0.8026   37.737   0.7789 -0.5878487 1.118385 
1 1 1    3    9    4 o   29.046   0.5071  845.583   29.441  822.521   41.958  867.949   41.321   28.655   0.7321   29.438   0.7018 -0.7827244 1.014195 
1 1 1    3    9    5 o   38.066   0.5717  1453.26   43.500  1404.36   61.840  1501.16   61.202   37.430   0.8261   38.702   0.7907 -1.272331 1.143494 
1 1 1    3    9    6 o   38.651   0.5767  1497.72   44.575  1477.13   63.107  1518.22   62.971   38.385   0.8220   38.916   0.8091 -0.5317268 1.153392 
1 1 1    3    9    7 o   3.5318   0.6618   12.971   4.8259   9.8311   6.8863   16.002   6.7650   3.1466   0.9848   3.9170   0.8845 -0.7704315 1.323645 
1 1 1    3    9    8 o   12.402   0.4489  154.146   11.115  165.148   15.781  143.316   15.658   12.842   0.6144   11.962   0.6545 0.8800306 0.8977019 
1 1 1    3    9    9 o   5.4460   0.5585   29.726   6.0755   27.799   8.5326   31.708   8.6528   5.2666   0.8101   5.6253   0.7691 -0.3587065 1.117017 
1 1 1    3    9   10 o   65.637   0.9331  4307.88  105.688  4282.74  121.682  4385.11  213.256   65.347   0.9311   65.928   1.6173 -0.5815582 1.866179 
1 1 1    3    9   11 o   64.372   0.9225  4149.40  102.320  4133.08  117.768  4199.63  206.659   64.203   0.9172   64.541   1.6010 -0.3377914 1.845099 
1 1 1    3    9   12 o   70.928   0.9553  4911.68  118.142  4770.31  135.988  5346.73  238.559   68.982   0.9857   72.874   1.6368 -3.891479 1.910668 
1 1 1    3    9   13 o   74.061   1.0188  5463.65  130.398  5420.04  150.150  5597.47  263.018   73.543   1.0208   74.580   1.7633 -1.037163 2.037509 
1 1 1    3    9   14 o   57.506   0.8486  3305.44   83.947  3295.93   96.554  3334.88  169.909   57.374   0.8414   57.637   1.4740 -0.2630386 1.697227 
1 1 1    3    9   15 o   30.645   0.5975  922.602   31.528  906.119   36.148  975.007   64.454   30.093   0.6006   31.197   1.0330 -1.104624 1.194912 
1 1 1    3    9   16 o   26.046   0.5954  692.904   26.134  705.197   29.937  653.521   53.582   26.549   0.5638   25.543   1.0489 1.006104 1.190778 
1 1 1    3    9   17 o   38.317   0.7267  1495.17   51.760  1540.14   63.069  1402.39   90.591   39.226   0.8039   37.408   1.2108 1.817902 1.453420 
1 1 1    3    9   18 o   94.796   1.3395  9018.88  239.137  8993.68  292.409  9069.79  415.547   94.676   1.5443   94.916   2.1890 -0.2396164 2.678913 
1 1 1    3    9   19 o   32.409   0.6461  1028.12   39.574  982.981   48.106  1122.63   69.606   31.339   0.7675   33.479   1.0396 -2.139921 1.292190 
1 1 1    3    9   20 o   43.140   0.7430  1843.79   60.138  1805.91   72.942  1924.18  106.265   42.469   0.8588   43.811   1.2128 -1.341419 1.486032 
1 1 1    3    9   21 o   12.299   0.6537  155.931   14.736  163.275   17.840  140.159   26.145   12.773   0.6984   11.826   1.1054 0.9461632 1.307490 
1 1 1    3    9   22 o   23.629   0.7454  568.115   34.525  689.814   48.464  442.718   49.194   26.243   0.9234   21.014   1.1705 5.229471 1.490879 
1 1 1    3    9   23 o   54.638   0.8875  3023.82   90.462  3075.94  110.199  2916.11  158.409   55.402   0.9945   53.875   1.4702 1.526958 1.774957 
1 1 1    3    9   24 o   32.257   0.6796  1054.37   41.027  1076.58   50.173  1009.55   71.276   32.788   0.7651   31.725   1.1233 1.062780 1.359135 
1 1 1    3    9   25 o   51.436   0.8365  2670.79   81.102  2702.74   99.619  2607.99  139.665   51.926   0.9592   50.945   1.3707 0.9812775 1.673044 
1 1 1    3    9   26 o   4.6952   1.0324   19.666   11.920   3.9018   16.831   35.529   16.883   3.5640   1.4665   5.8265   1.4536 -2.262495 2.064859 
1 1 1    3    9   27 f   26.413   0.6400  707.948   31.939  725.237   39.458  675.092   54.394   26.901   0.7334   25.925   1.0491 0.9758301 1.279989 
1 1 1    3    9   28 o   43.099   0.6178  1864.31   53.252  1881.19   75.123  1847.25   75.499   43.297   0.8675   42.902   0.8799 0.3945885 1.235648 
1 1 1    3    9   29 o   24.189   0.5131  586.746   24.819  603.658   35.339  570.285   34.865   24.534   0.7202   23.845   0.7311 0.6888714 1.026243 
1 1 1    3    9   30 o   22.890   0.5163  525.740   23.635  527.231   33.290  524.225   33.562   22.923   0.7261   22.856   0.7342 0.6631088E-01 1.032616 
1 1 1    3    9   31 o   29.695   0.5336  884.930   31.673  847.475   44.458  923.534   45.135   29.056   0.7650   30.335   0.7440 -1.278994 1.067134 
1 1 1    3    9   32 f   26.533   0.5219  706.648   27.682  677.722   38.806  736.617   39.500   25.979   0.7469   27.087   0.7291 -1.107943 1.043787 
1 1 1    3    9   33 o   14.105   0.5660  199.953   15.965  203.749   22.838  196.325   22.327   14.236   0.8021   13.975   0.7989 0.2614851 1.132077 
1 1 1    3    9   34 o   9.4290   0.7008   89.510   13.179   99.217   19.027   80.558   18.271   9.9222   0.9588   8.9358   1.0224 0.9863129 1.401613 
1 1 1    3    9   35 o   7.4775   0.8430   57.753   12.257   51.646   17.460   63.687   17.210   7.0217   1.2908   7.9332   1.0847 -0.9114614 1.686059 
1 1 1    3    9   36 o   16.181   0.5428  263.517   17.563  256.384   24.792  270.702   24.883   15.960   0.7767   16.402   0.7585 -0.4420538 1.085650 
1 1 1    3    9   37 o   14.714   0.5592  218.080   16.451  214.367   23.424  221.694   23.109   14.588   0.8028   14.839   0.7787 -0.2503729 1.118427 
1 1 1    3    9   38 f   8.7557   1.0049   83.134   15.803   70.123   27.033   89.889   19.478   8.0898   1.7236   9.4215   1.0337 -1.331674 2.009788 
1 1 1    3    9   39 o   11.929   0.8081  149.909   17.688  131.046   30.972  159.039   21.547   11.308   1.3695   12.550   0.8585 -1.242026 1.616298 
1 1 1    3    9   40 o   6.9573   1.1061   52.593   14.590   45.745   25.322   55.997   17.850   6.5101   1.8549   7.4045   1.2054 -0.8943849 2.212169 
1 1 1    3    9   41 o   30.764   0.6826  975.346   39.560  914.927   67.368  1007.15   48.874   29.944   1.1249   31.584   0.7737 -1.639526 1.365296 
1 1 1    3    9   42 o   17.079   0.6678  289.341   21.866  321.108   37.377  272.813   26.960   17.741   1.0534   16.416   0.8211 1.324455 1.335639 
1 1 1    3    9   43 o   30.206   0.6905  930.935   38.842  929.214   47.059  934.613   68.799   30.278   0.7771   30.134   1.1416 0.1447620 1.380973 
1 1 1    3    9   44 o   7.9611   1.0817   66.205   15.894   59.789   19.457   79.073   27.555   7.4580   1.3543   8.4643   1.6869 -1.006350 2.163311 
1 1 1    3    9   45 o   13.064   0.8639  174.601   22.573  174.601   22.573   0.0000   0.0000   13.064   0.8639  ?   ?       ?      ? 
1 1 1    3    9   46 o   5.3326   1.1956   30.875   14.038   28.727   17.920   34.285   22.584   5.1132   1.5867   5.5520   1.7889 -0.4388380 2.391179 
1 1 1    3    9   47 o   4.1459   1.1459   13.620   13.194   12.421   16.223   15.963   22.677   3.8694   1.4884   4.4224   1.7427 -0.5530596 2.291792 
1 1 1    3    9   48 o   5.5772   1.0553   36.036   12.125   29.917   17.286   41.964   17.013   5.0967   1.5544   6.0577   1.4276 -0.9610033 2.110534 
1 1 1    3    9   49 o   12.361   0.6137  159.737   15.116  142.891   21.163  177.282   21.598   11.671   0.9066   13.051   0.8274 -1.379855 1.227439 
1 1 1    3    9   50 o   5.5078   1.0603   36.601   12.122   30.516   17.232   42.562   17.055   5.0280   1.5552   5.9875   1.4415 -0.9595456 2.120518 
1 1 1    3    9   51 o   6.5897   0.9414   51.159   11.978   55.671   17.002   46.712   16.878   6.9269   1.2742   6.2524   1.3861 0.6745558 1.882790 
1 1 1    3   10    0 o   14.043   0.4061  197.520   11.392  195.671   16.488  199.210   15.758   13.980   0.5897   14.106   0.5586 -0.1267471 0.8122396 
1 1 1    3   10    1 o   27.147   0.4802  740.018   26.008  698.666   37.402  778.732   36.189   26.409   0.7081   27.885   0.6489 -1.476175 0.9604918 
1 1 1    3   10    2 o   21.695   0.4505  471.977   19.523  455.967   28.032  487.055   27.205   21.336   0.6569   22.054   0.6168 -0.7174358 0.9010757 
1 1 1    3   10    3 o   31.051   0.5155  968.080   31.947  910.444   45.663  1023.34   44.711   30.141   0.7575   31.960   0.6995 -1.819223 1.031056 
1 1 1    3   10    4 o   37.518   0.5635  1411.34   42.266  1398.45   60.423  1423.68   59.144   37.349   0.8089   37.687   0.7847 -0.3381882 1.126954 
1 1 1    3   10    5 o   49.314   0.6609  2440.05   65.180  2434.98   92.653  2445.01   91.710   49.262   0.9404   49.365   0.9289 -0.1034508 1.321827 
1 1 1    3   10    6 o   8.9773   0.4598   80.755   8.2482   76.630   11.642   84.912   11.687   8.7467   0.6655   9.2079   0.6346 -0.4612284 0.9196047 
1 1 1    3   10    7 o   18.907   0.4565  357.972   17.261  363.969   24.479  352.042   24.342   19.064   0.6420   18.749   0.6492 0.3152580 0.9129982 
1 1 1    3   10    8 o   40.459   0.6740  1619.31   47.023  1597.78   54.015  1686.69   95.562   39.942   0.6762   40.976   1.1661 -1.034283 1.347939 
1 1 1    3   10    9 o   24.337   0.5462  576.934   22.925  561.575   26.252  626.266   47.049   23.685   0.5542   24.988   0.9414 -1.302624 1.092430 
1 1 1    3   10   10 o   53.500   0.8283  2907.85   75.628  2939.87   86.978  2808.62  153.119   54.169   0.8028   52.832   1.4491 1.336872 1.656651 
1 1 1    3   10   11 o   14.969   0.5164  217.270   13.350  210.667   15.285  238.507   27.412   14.510   0.5267   15.429   0.8883 -0.9195452 1.032741 
1 1 1    3   10   12 o   70.074   0.9758  4888.94  118.093  4850.17  135.932  5008.25  238.465   69.578   0.9768   70.571   1.6896 -0.9927979 1.951617 
1 1 1    3   10   13 o   51.264   0.7809  2616.11   68.816  2599.55   79.054  2667.94  139.819   50.959   0.7757   51.568   1.3557 -0.6096954 1.561887 
1 1 1    3   10   14 o   41.402   0.6938  1711.62   49.160  1706.74   56.402  1727.06  100.286   41.297   0.6829   41.508   1.2080 -0.2108383 1.387697 
1 1 1    3   10   15 o   54.489   0.8371  3013.98   77.767  3050.28   89.412  2901.20  157.588   55.202   0.8099   53.777   1.4652 1.425644 1.674128 
1 1 1    3   10   16 o   81.061   1.1766  6599.24  179.399  6602.16  219.265  6593.32  312.021   81.145   1.3511   80.978   1.9266 0.1665955 2.353108 
1 1 1    3   10   17 o   55.803   0.8992  3153.92   93.740  3215.52  114.399  3028.04  163.538   56.664   1.0094   54.941   1.4883 1.723396 1.798343 
1 1 1    3   10   18 o  123.527   1.6799 15242.40  392.442 14957.15  480.119 15816.63  681.214  121.958   1.9684  125.095   2.7228 -3.137009 3.359771 
1 1 1    3   10   19 o   26.133   0.6050  668.854   29.624  642.813   35.743  725.989   52.944   25.343   0.7052   26.923   0.9833 -1.579271 1.210001 
1 1 1    3   10   20 o   84.359   1.2315  7201.46  194.419  7290.75  237.234  7018.86  339.273   85.242   1.3915   83.477   2.0321 1.764076 2.462910 
1 1 1    3   10   21 o   39.863   0.7535  1630.55   55.322  1695.88   67.095  1491.81   97.772   41.157   0.8151   38.569   1.2675 2.587784 1.506976 
1 1 1    3   10   22 o   30.559   0.6763  957.274   38.185  995.230   46.423  877.878   67.143   31.529   0.7362   29.588   1.1346 1.940605 1.352522 
1 1 1    3   10   23 o   41.080   0.7523  1710.06   57.532  1742.96   69.991  1641.52  101.021   41.715   0.8389   40.444   1.2489 1.271511 1.504503 
1 1 1    3   10   24 o   53.953   0.8924  2970.21   89.527  3056.82  109.103  2791.69  156.642   55.220   0.9879   52.687   1.4865 2.532059 1.784852 
1 1 1    3   10   25 o   39.758   0.7424  1630.75   55.125  1722.31   67.965  1454.70   94.239   41.461   0.8196   38.056   1.2382 3.404186 1.484864 
1 1 1    3   10   26 o   13.441   0.6802  186.925   17.583  207.017   22.771  157.256   27.670   14.371   0.7923   12.511   1.1059 1.860019 1.360374 
1 1 1    3   10   27 o   27.219   0.6419  748.805   32.983  759.849   40.602  727.377   56.556   27.533   0.7373   26.906   1.0510 0.6272221 1.283844 
1 1 1    3   10   28 o   20.565   0.5126  423.935   21.074  429.382   30.296  418.829   29.333   20.693   0.7321   20.438   0.7176 0.2547626 1.025120 
1 1 1    3   10   29 o   21.576   0.5117  467.309   22.068  450.186   31.347  484.133   31.071   21.183   0.7399   21.970   0.7071 -0.7872562 1.023484 
1 1 1    3   10   30 o   30.140   0.5366  912.323   32.319  865.364   45.588  959.770   45.825   29.357   0.7764   30.923   0.7409 -1.565500 1.073236 
1 1 1    3   10   31 o   26.081   0.5217  682.706   27.202  656.309   38.283  709.624   38.659   25.570   0.7486   26.591   0.7269 -1.021172 1.043454 
1 1 1    3   10   32 o   16.428   0.5395  271.999   17.643  302.399   24.961  241.649   24.940   17.353   0.7192   15.504   0.8043 1.848886 1.079001 
1 1 1    3   10   33 o   3.9465   0.9123   4.0537   11.025   32.333   16.015 -21.4197   15.200   5.5395   1.4342   2.3535   1.1277 3.186013 1.824508 
1 1 1    3   10   34 o   30.510   0.5420  936.349   33.064  952.453   46.619  920.050   46.902   30.776   0.7574   30.244   0.7754 0.5320644 1.083913 
1 1 1    3   10   35 o   44.542   0.6318  2000.32   56.279  1959.27   79.223  2042.15   79.965   44.079   0.8987   45.006   0.8884 -0.9269447 1.263649 
1 1 1    3   10   36 o   17.497   0.5406  308.928   18.787  265.002   26.338  354.429   26.806   16.220   0.8119   18.774   0.7139 -2.553562 1.081131 
1 1 1    3   10   37 o   17.546   0.6494  298.229   21.758  353.018   37.957  271.416   26.553   18.678   1.0161   16.413   0.8089 2.265158 1.298739 
1 1 1    3   10   38 o   9.1321   0.9636   89.332   15.657   79.029   27.476   94.286   19.053   8.6122   1.6553   9.6520   0.9870 -1.039748 1.927217 
1 1 1    3   10   39 o   8.9528   1.0062   88.008   15.850   72.319   27.811   95.554   19.289   8.1944   1.7502   9.7113   0.9931 -1.516929 2.012305 
1 1 1    3   10   40 o   31.430   0.6655  989.563   39.973  1041.31   68.060  962.313   49.389   31.991   1.0637   30.869   0.8000 1.122065 1.330970 
1 1 1    3   10   41 o   9.6390   0.8795   88.755   16.353  125.029   27.856   69.681   20.200   11.034   1.2623   8.2438   1.2252 2.790542 1.759082 
1 1 1    3   10   42 o   6.9453   0.9746   51.857   13.194   65.058   18.472   38.107   18.852   7.9631   1.1598   5.9275   1.5665 2.035593 1.949176 
1 1 1    3   10   43 o   11.495   0.7921  127.903   17.314  111.609   20.939  163.125   30.785   10.440   1.0028   12.549   1.2266 -2.109063 1.584297 
1 1 1    3   10   44 o   11.818   0.8376  145.186   18.335  145.635   22.163  144.212   32.637   11.930   0.9289   11.706   1.3941 0.2241640 1.675212 
1 1 1    3   10   45 o   8.0244   1.0419   65.825   15.326   56.133   18.532   86.804   27.264   7.1916   1.3377   8.8573   1.5978 -1.665709 2.083854 
1 1 1    3   10   46 o   6.5185   1.1266   43.700   14.569   28.483   18.204   70.819   24.301   5.0867   1.6026   7.9503   1.5839 -2.863578 2.253269 
1 1 1    3   10   47 o   6.6641   1.1212   50.288   14.164   49.162   17.426   52.478   24.315   6.6529   1.3556   6.6753   1.7862 -0.2242374E-01 2.242363 
1 1 1    3   10   48 o   7.4887   0.8361   60.466   12.515   60.671   18.020   60.275   17.393   7.4915   1.2027   7.4858   1.1617 0.5661011E-02 1.672182 
1 1 1    3   10   49 o   5.0961   1.0625   30.471   11.581   28.363   16.209   32.670   16.553   4.9256   1.5058   5.2665   1.4995 -0.3409204 2.125076 
1 1 1    3   10   50 o   7.0176   0.9274   59.270   12.472   29.914   17.690   88.288   17.588   4.9565   1.5818   9.0787   0.9686 -4.122204 1.854788 
1 1 1    3   10   51 o   3.4906   1.0002   10.136   10.871   10.578   15.227   9.6764   15.525   3.5092   1.4129   3.4720   1.4162 0.3723884E-01 2.000482 
1 1 1    3   11    0 o   35.235   0.5302  1244.72   37.338  1225.92   53.500  1262.57   52.135   34.974   0.7648   35.496   0.7344 -0.5220413 1.060320 
1 1 1    3   11    1 o   23.570   0.4522  555.978   21.301  567.429   30.793  545.471   29.497   23.802   0.6469   23.338   0.6320 0.4642353 0.9043114 
1 1 1    3   11    2 o   34.864   0.5326  1219.58   37.087  1173.63   53.130  1263.25   51.794   34.220   0.7763   35.507   0.7293 -1.287159 1.065162 
1 1 1    3   11    3 o   44.211   0.6120  1960.15   54.099  1947.57   77.287  1972.23   75.751   44.070   0.8769   44.352   0.8540 -0.2813263 1.223994 
1 1 1    3   11    4 o   51.345   0.6770  2647.10   69.462  2552.73   99.095  2738.27   97.396   50.441   0.9823   52.250   0.9320 -1.809589 1.354087 
1 1 1    3   11    5 o   17.790   0.4024  315.310   14.086  308.617   18.252  325.168   22.150   17.559   0.5197   18.021   0.6146 -0.4614601 0.8048431 
1 1 1    3   11    6 o   19.698   0.4928  365.240   17.218  340.693   19.850  439.812   34.598   18.449   0.5380   20.948   0.8258 -2.498749 0.9856091 
1 1 1    3   11    7 o   40.108   0.6712  1597.03   46.451  1581.12   53.413  1646.39   94.091   39.733   0.6722   40.483   1.1621 -0.7505074 1.342473 
1 1 1    3   11    8 o   49.504   0.7581  2421.28   64.902  2384.55   74.626  2535.31  131.492   48.788   0.7648   50.219   1.3092 -1.431492 1.516203 
1 1 1    3   11    9 o   28.432   0.6114  832.981   29.214  853.573   33.490  767.433   59.751   29.204   0.5734   27.661   1.0801 1.542421 1.222825 
1 1 1    3   11   10 f   11.303   0.5310  126.649   10.321  125.452   11.848  130.413   21.011   11.197   0.5291   11.409   0.9208 -0.2122803 1.061950 
1 1 1    3   11   11 o   33.675   0.6115  1109.01   35.520  1084.13   40.718  1188.22   72.655   32.914   0.6185   34.435   1.0550 -1.520481 1.222929 
1 1 1    3   11   12 o   57.242   0.8409  3258.66   82.969  3233.61   95.411  3336.37  168.035   56.830   0.8394   57.655   1.4572 -0.8248062 1.681734 
1 1 1    3   11   13 o   59.284   0.8873  3563.17   89.780  3600.48  103.237  3447.36  181.865   59.968   0.8608   58.599   1.5518 1.368446 1.774511 
1 1 1    3   11   14 o   37.467   0.6592  1397.23   42.245  1389.54   48.424  1421.76   86.430   37.265   0.6497   37.670   1.1472 -0.4047165 1.318426 
1 1 1    3   11   15 o   39.908   0.7080  1631.95   47.657  1665.29   54.653  1526.15   97.358   40.794   0.6699   39.021   1.2475 1.773228 1.415969 
1 1 1    3   11   16 o   36.566   0.6991  1341.40   47.813  1345.95   58.160  1331.92   83.976   36.671   0.7930   36.461   1.1516 0.2096825 1.398218 
1 1 1    3   11   17 o   92.352   1.3466  8706.11  232.072  8958.37  283.728  8196.19  403.387   94.496   1.5013   90.209   2.2358 4.286522 2.693105 
1 1 1    3   11   18 o   52.906   0.8488  2789.08   84.534  2757.14  103.089  2854.65  147.696   52.467   0.9824   53.345   1.3843 -0.8781090 1.697519 
1 1 1    3   11   19 o   35.532   0.6669  1234.92   44.569  1181.32   53.925  1350.47   79.172   34.352   0.7849   36.711   1.0783 -2.359650 1.333719 
1 1 1    3   11   20 o   46.647   0.7917  2181.65   68.947  2183.38   83.682  2177.97  121.663   46.694   0.8961   46.600   1.3054 0.9438705E-01 1.583358 
1 1 1    3   11   21 o   40.267   0.7579  1659.31   56.339  1717.92   68.358  1535.20   99.480   41.419   0.8252   39.116   1.2716 2.302399 1.515885 
1 1 1    3   11   22 o   21.482   0.6113  458.348   24.780  450.713   30.250  473.922   43.204   21.218   0.7128   21.746   0.9934 -0.5279388 1.222675 
1 1 1    3   11   23 o   76.246   1.1219  5852.79  160.583  5857.88  195.940  5842.36  280.247   76.379   1.2827   76.112   1.8410 0.2669983 2.243790 
1 1 1    3   11   24 o   41.870   0.7503  1760.09   58.839  1763.25   71.639  1753.53  103.141   41.950   0.8539   41.790   1.2340 0.1600037 1.500635 
1 1 1    3   11   25 o   18.295   0.6514  345.558   22.412  367.657   27.882  305.205   37.676   19.156   0.7278   17.433   1.0806 1.722813 1.302809 
1 1 1    3   11   26 o   30.200   0.6605  937.714   37.523  986.795   46.525  846.379   63.467   31.378   0.7414   29.022   1.0935 2.356421 1.321086 
1 1 1    3   11   27 o   28.105   0.6338  800.244   33.807  816.862   41.918  769.324   57.179   28.544   0.7343   27.666   1.0334 0.8780804 1.267694 
1 1 1    3   11   28 o   26.854   0.6258  718.230   31.941  705.021   39.280  744.011   54.877   26.511   0.7408   27.197   1.0089 -0.6867638 1.251655 
1 1 1    3   11   29 o   22.924   0.5109  527.087   23.419  542.490   33.478  512.328   32.771   23.252   0.7199   22.596   0.7252 0.6562271 1.021800 
1 1 1    3   11   30 o   45.914   0.6390  2119.46   58.677  2123.33   82.741  2115.55   83.225   45.957   0.9002   45.871   0.9072 0.8614731E-01 1.277998 
1 1 1    3   11   31 o   26.946   0.6411  736.501   32.615  749.059   40.188  712.267   55.825   27.313   0.7357   26.578   1.0502 0.7352257 1.282256 
1 1 1    3   11   32 o   23.734   0.6338  577.414   28.272  599.068   34.878  535.930   48.276   24.424   0.7140   23.045   1.0474 1.379045 1.267649 
1 1 1    3   11   33 o   5.0525   1.0636   26.531   13.297   41.610   16.653  -0.0006   22.089   6.2841   1.3641   3.8209   1.6322 2.463201 2.127191 
1 1 1    3   11   34 o   16.519   0.5383  274.371   17.780  280.389   25.437  268.622   24.863   16.696   0.7618   16.342   0.7607 0.3539639 1.076563 
1 1 1    3   11   35 o   32.492   0.5538  1062.89   35.981  1080.83   50.785  1044.80   50.987   32.770   0.7749   32.215   0.7914 0.5553818 1.107553 
1 1 1    3   11   36 o   35.056   0.5680  1237.94   39.815  1253.35   56.084  1222.29   56.533   35.278   0.7949   34.833   0.8115 0.4450188 1.135937 
1 1 1    3   11   37 o   17.164   0.6870  297.484   21.928  298.909   39.004  296.825   26.515   17.160   1.1365   17.169   0.7722 -0.9094238E-02 1.374029 
1 1 1    3   11   38 o   12.215   0.7692  143.035   17.740  177.516   31.951  127.667   21.330   13.197   1.2105   11.233   0.9495 1.964458 1.538460 
1 1 1    3   11   39 o   23.590   0.7510  560.922   35.431   0.0000   0.0000  560.922   35.431  ?   ?    23.590   0.7510      ?      ? 
1 1 1    3   11   40 o   3.7713   1.1072   5.1471   13.373  -2.4877   23.374   8.8626   16.306   3.7869   1.6486   3.7558   1.4785 0.3103375E-01 2.214467 
1 1 1    3   11   41 o   13.014   0.7446  172.716   18.379  172.654   31.394  172.748   22.670   12.972   1.2101   13.056   0.8682 -0.8405018E-01 1.489278 
1 1 1    3   11   42 f   17.843   0.5523  322.438   19.706  311.893   27.649  333.324   28.093   17.545   0.7880   18.142   0.7742 -0.5968571 1.104686 
1 1 1    3   11   43 o   8.0871   1.0861   72.222   16.067   75.929   19.717   64.892   27.723   8.5734   1.1499   7.6007   1.8428 0.9727521 2.172124 
1 1 1    3   11   44 o   14.678   0.7373  223.296   20.062  225.088   24.291  219.453   35.582   14.858   0.8174   14.497   1.2272 0.3607807 1.474513 
1 1 1    3   11   45 o   6.6172   1.1654   44.531   15.021   31.596   18.410   70.290   25.980   5.3417   1.5986   7.8927   1.6963 -2.551024 2.330898 
1 1 1    3   11   46 o   9.5492   0.8550   92.939   15.809   83.603   19.651  110.066   26.616   8.9377   1.0993   10.161   1.3098 -1.223000 1.709950 
1 1 1    3   11   47 o   4.4156   1.1197   20.134   13.070   26.913   16.158   7.3060   22.228   4.8895   1.5049   3.9418   1.6584 0.9477210 2.239463 
1 1 1    3   11   48 o   7.0469   0.8770   54.666   12.072   59.750   17.311   49.853   16.843   7.4451   1.1626   6.6487   1.3132 0.7963691 1.753903 
1 1 1    3   11   49 o   5.4162   1.1956   36.310   14.062   38.370   16.925   31.716   25.269   5.6899   1.4751   5.1426   1.8821 0.5473151 2.391218 
1 1 1    3   11   50 o   4.0059   1.4539   17.532   15.034   17.532   15.034   0.0000   0.0000   4.0059   1.4539  ?   ?       ?      ? 
1 1 1    3   12    0 o   38.403   0.5515  1477.69   42.342  1482.59   60.726  1473.05   59.070   38.464   0.7894   38.342   0.7703 0.1221313 1.102947 
1 1 1    3   12    1 o   36.250   0.5374  1315.94   38.942  1337.93   56.039  1295.41   54.154   36.542   0.7668   35.957   0.7530 0.5841255 1.074712 
1 1 1    3   12    2 o   21.448   0.3998  458.271   16.970  445.787   22.298  475.456   26.162   21.104   0.5283   21.792   0.6003 -0.6879673 0.7996274 
1 1 1    3   12    3 o   29.401   0.5434  849.373   28.647  829.125   33.538  904.006   55.090   28.778   0.5827   30.024   0.9174 -1.245762 1.086846 
1 1 1    3   12    4 o   31.882   0.5567  972.267   31.881  918.236   37.121  1124.17   62.241   30.283   0.6129   33.480   0.9295 -3.196766 1.113394 
1 1 1    3   12    5 o   20.316   0.4977  402.146   17.996  389.431   20.937  438.109   35.213   19.725   0.5307   20.907   0.8421 -1.182251 0.9954053 
1 1 1    3   12    6 o   20.342   0.5083  399.586   18.170  384.388   20.958  445.585   36.460   19.598   0.5347   21.086   0.8645 -1.488531 1.016536 
1 1 1    3   12    7 o   58.222   0.8460  3381.16   85.276  3360.65   98.322  3443.43  171.318   57.919   0.8488   58.525   1.4636 -0.6058197 1.691933 
1 1 1    3   12    8 o   6.9610   0.5605   46.924   6.9841   45.066   8.1400   52.106   13.597   6.7105   0.6065   7.2115   0.9427 -0.5010414 1.120989 
1 1 1    3   12    9 o   23.481   0.5780  565.940   22.838  578.370   26.175  526.306   46.740   24.043   0.5444   22.919   1.0197 1.123911 1.155905 
1 1 1    3   12   10 o   66.035   0.9632  4437.14  108.602  4496.34  125.001  4254.88  219.332   67.003   0.9328   65.066   1.6855 1.937141 1.926366 
1 1 1    3   12   11 o   60.705   0.8638  3631.12   90.827  3569.65  104.465  3821.53  183.854   59.708   0.8748   61.703   1.4898 -1.994816 1.727682 
1 1 1    3   12   12 o   18.888   0.5711  371.847   17.975  384.748   20.590  330.514   36.856   19.611   0.5250   18.166   1.0144 1.445257 1.142229 
1 1 1    3   12   13 o   60.785   0.9021  3751.54   93.554  3796.76  107.597  3611.45  189.400   61.583   0.8736   59.986   1.5787 1.597511 1.804286 
1 1 1    3   12   14 f   72.002   1.0271  5251.97  126.547  5301.09  145.646  5100.64  255.622   72.755   1.0009   71.250   1.7938 1.504913 2.054203 
1 1 1    3   12   15 f   19.969   0.5343  382.620   18.444  367.458   21.085  432.017   38.058   19.165   0.5501   20.773   0.9161 -1.607637 1.068534 
1 1 1    3   12   16 o  110.412   1.5429 12288.21  320.420 12313.73  391.830 12236.68  556.700  110.716   1.7695  110.109   2.5279 0.6062393 3.085730 
1 1 1    3   12   17 o  110.502   1.5500 12346.19  321.817 12422.04  393.560 12193.14  559.066  111.167   1.7701  109.837   2.5450 1.330101 3.100045 
1 1 1    3   12   18 o   94.902   1.3605  9124.16  242.094  9239.00  295.960  8891.91  420.872   95.920   1.5427   93.885   2.2414 2.035286 2.721042 
1 1 1    3   12   19 o   54.808   0.8964  3057.86   91.246  3139.58  111.005  2887.59  160.228   55.984   0.9914   53.633   1.4938 2.351631 1.792808 
1 1 1    3   12   20 o   24.237   0.6313  598.154   28.329  615.238   34.388  562.075   49.975   24.792   0.6935   23.681   1.0552 1.110519 1.262668 
1 1 1    3   12   21 o   38.554   0.8318  1496.48   63.897  1604.29   88.984  1381.71   91.810   39.999   1.1123   37.109   1.2370 2.890194 1.663578 
1 1 1    3   12   22 o   31.604   0.6890  1025.58   40.303  1069.54   49.113  934.939   70.521   32.681   0.7514   30.527   1.1551 2.154352 1.377971 
1 1 1    3   12   23 o   23.389   0.6097  535.692   27.285  507.742   33.578  590.021   46.814   22.517   0.7456   24.261   0.9648 -1.744135 1.219330 
1 1 1    3   12   24 f   26.564   0.6365  706.284   31.992  703.593   39.287  711.582   55.119   26.501   0.7412   26.628   1.0350 -0.1266899 1.273046 
1 1 1    3   12   25 o   26.140   0.6360  683.437   31.338  679.390   38.320  691.609   54.453   26.037   0.7359   26.242   1.0375 -0.2052116 1.271985 
1 1 1    3   12   26 o   9.6133   0.7699   95.359   14.398  108.307   19.189   78.678   21.780   10.387   0.9237   8.8396   1.2319 1.547329 1.539781 
1 1 1    3   12   27 o   34.023   0.6921  1193.60   44.126  1256.49   54.525  1074.20   75.121   35.390   0.7703   32.657   1.1501 2.732513 1.384290 
1 1 1    3   12   28 o   8.4581   0.8682   70.242   14.315   64.053   18.009   80.863   23.592   7.9718   1.1295   8.9443   1.3188 -0.9724255 1.736415 
1 1 1    3   12   29 o   3.3274   0.9476   5.2354   9.6143   1.4388   15.500   7.6096   12.257   3.2917   1.3849   3.3630   1.2937 -0.7132816E-01 1.895155 
1 1 1    3   12   30 o   6.0572   0.9332   37.933   10.918   43.992   16.712   33.422   14.420   6.4772   1.3345   5.6373   1.3048 0.8398490 1.866378 
1 1 1    3   12   31 o   35.736   0.5668  1283.78   40.505  1261.44   57.028  1306.53   57.541   35.421   0.8050   36.050   0.7981 -0.6292610 1.133557 
1 1 1    3   12   32 o   4.1138   1.0458   14.514   10.944   15.611   16.111   13.575   14.911   4.2249   1.5086   4.0027   1.4487 0.2221828 2.091548 
1 1 1    3   12   33 o   27.095   0.5262  738.049   28.515  726.342   40.072  750.058   40.585   26.877   0.7455   27.313   0.7430 -0.4357700 1.052468 
1 1 1    3   12   34 o   16.882   0.5339  286.778   18.019  275.990   25.457  297.610   25.508   16.562   0.7685   17.202   0.7414 -0.6401062 1.067869 
1 1 1    3   12   35 o   14.649   0.5643  216.042   16.530  219.542   23.606  212.675   23.154   14.765   0.7994   14.533   0.7966 0.2323980 1.128544 
1 1 1    3   12   36 o   20.807   0.6584  435.803   25.656  441.335   45.131  433.161   31.186   20.868   1.0813   20.745   0.7516 0.1230373 1.316891 
1 1 1    3   12   37 o   14.139   0.7641  212.175   19.453  180.039   34.879  226.684   23.436   13.278   1.3134   15.000   0.7812 -1.722004 1.528187 
1 1 1    3   12   38 o   8.3885   1.0250   71.584   15.349   78.483   28.486   68.762   18.221   8.5517   1.7250   8.2253   1.1076 0.3263836 2.049981 
1 1 1    3   12   39 o   19.484   0.6463  382.731   23.946  390.167   40.912  378.857   29.533   19.590   1.0442   19.378   0.7620 0.2115726 1.292687 
1 1 1    3   12   40 o   10.280   0.8500  109.304   16.373  104.940   28.321  111.495   20.067   10.080   1.4048   10.480   0.9574 -0.3993959 1.700003 
1 1 1    3   12   41 o   24.807   0.6509  626.563   30.694  620.576   52.076  629.750   37.996   24.654   1.0561   24.959   0.7612 -0.3050308 1.301834 
1 1 1    3   12   42 o   14.977   0.5809  227.742   17.398  232.719   24.925  223.014   24.295   15.136   0.8234   14.818   0.8198 0.3179665 1.161874 
1 1 1    3   12   43 o   7.2206   0.9457   56.077   13.153   54.931   18.528   57.243   18.675   7.1411   1.3467   7.3000   1.3280 -0.1588612 1.891317 
1 1 1    3   12   44 f   10.098   0.8705   99.947   16.552   87.785   19.826  127.929   30.073   9.2037   1.0771   10.993   1.3678 -1.789393 1.740980 
1 1 1    3   12   45 o   8.2888   1.0739   82.463   15.811   96.076   19.486   56.225   27.052   9.6304   1.0117   6.9471   1.8947 2.683270 2.147847 
1 1 1    3   12   46 o   6.2207   1.4121   43.295   17.166   43.295   17.166   0.0000   0.0000   6.2207   1.4121  ?   ?       ?      ? 
1 1 1    3   12   47 o   3.7939   1.4855   11.900   16.384   11.900   16.384   0.0000   0.0000   3.7939   1.4855  ?   ?       ?      ? 
1 1 1    3   12   48 o   10.255   0.9422  110.764   19.326  110.764   19.326   0.0000   0.0000   10.255   0.9422  ?   ?       ?      ? 
1 1 1    3   12   49 o   10.487   0.9480  117.153   19.883  117.153   19.883   0.0000   0.0000   10.487   0.9480  ?   ?       ?      ? 
1 1 1    3   12   50 o   6.0098   1.4317   43.711   16.963   43.711   16.963   0.0000   0.0000   6.0098   1.4317  ?   ?       ?      ? 
1 1 1    3   13    0 f   69.591   0.9481  4888.39  115.650  4910.45  134.563  4826.06  226.219   69.981   0.9614   69.202   1.6345 0.7786942 1.896284 
1 1 1    3   13    1 o   14.876   0.4342  217.130   11.984  210.119   14.353  233.267   21.776   14.490   0.4953   15.262   0.7134 -0.7716312 0.8684655 
1 1 1    3   13    2 o   10.216   0.4418  103.843   8.3602  102.811   10.050  106.164   15.063   10.136   0.4958   10.296   0.7315 -0.1599092 0.8836725 
1 1 1    3   13    3 o   15.905   0.4719  255.720   13.540  259.065   16.058  247.489   25.187   16.090   0.4990   15.719   0.8012 0.3715200 0.9438539 
1 1 1    3   13    4 o   50.921   0.7371  2534.83   66.601  2462.69   77.406  2740.49  130.692   49.589   0.7805   52.252   1.2506 -2.662827 1.474142 
1 1 1    3   13    5 o   33.316   0.5909  1097.42   34.708  1081.88   40.318  1141.91   68.205   32.878   0.6131   33.754   1.0103 -0.8759956 1.181816 
1 1 1    3   13    6 o   20.541   0.5560  443.512   19.377  464.351   22.445  382.532   38.394   21.543   0.5209   19.540   0.9825 2.003407 1.112039 
1 1 1    3   13    7 o   52.224   0.7699  2690.30   70.038  2646.96   80.800  2821.24  140.456   51.419   0.7857   53.030   1.3243 -1.610226 1.539845 
1 1 1    3   13    8 o   69.484   0.9735  4826.04  116.911  4808.28  134.759  4880.10  235.068   69.284   0.9725   69.683   1.6867 -0.3992767 1.946971 
1 1 1    3   13    9 f   13.695   0.5489  194.883   12.655  201.458   14.554  174.505   25.623   14.190   0.5128   13.199   0.9706 0.9909697 1.097736 
1 1 1    3   13   10 o   3.7728   0.7294   16.305   5.8563   20.580   6.8707   4.9487   11.198   4.4671   0.7983   3.0786   1.2210 1.388556 1.458819 
1 1 1    3   13   11 o   14.100   0.5664  207.910   13.357  215.956   15.342  182.701   27.156   14.692   0.5221   13.507   1.0053 1.185869 1.132788 
1 1 1    3   13   12 o   55.142   0.8205  3025.39   77.860  3005.14   89.483  3088.48  157.975   54.792   0.8166   55.491   1.4234 -0.6991463 1.641002 
1 1 1    3   13   13 o   10.418   0.5711  106.071   10.324  103.587   11.866  113.805   20.941   10.175   0.5831   10.660   0.9822 -0.4852076 1.142218 
1 1 1    3   13   14 o   58.831   0.8858  3517.80   88.809  3563.90  102.116  3374.70  179.922   59.668   0.8557   57.995   1.5512 1.673218 1.771565 
1 1 1    3   13   15 o   38.938   0.7127  1508.26   52.188  1488.85   63.558  1548.44   91.433   38.566   0.8240   39.310   1.1630 -0.7443047 1.425303 
1 1 1    3   13   16 o   38.954   0.7295  1533.06   53.017  1556.72   64.549  1484.00   92.939   39.433   0.8185   38.476   1.2078 0.9575081 1.458962 
1 1 1    3   13   17 o   34.492   0.7913  1194.55   54.485  1257.78   76.234  1128.52   77.899   35.429   1.0759   33.554   1.1608 1.875294 1.582699 
1 1 1    3   13   18 o   48.520   0.9235  2359.43   89.574  2303.47  124.391  2419.69  129.093   47.924   1.2978   49.117   1.3141 -1.192356 1.846954 
1 1 1    3   13   19 o   53.147   0.9816  2834.45  104.297  2794.90  145.150  2876.67  149.965   52.765   1.3754   53.528   1.4008 -0.7624359 1.963185 
1 1 1    3   13   20 o   11.033   0.8175  123.233   17.840  112.488   26.558  132.068   24.082   10.588   1.2542   11.478   1.0490 -0.8904371 1.635039 
1 1 1    3   13   21 o   32.298   0.6624  1037.53   40.161  1022.99   48.812  1068.00   70.658   31.962   0.7636   32.634   1.0826 -0.6722374 1.324795 
1 1 1    3   13   22 o   19.345   0.6495  391.746   23.223  424.633   28.629  328.464   39.712   20.594   0.6951   18.095   1.0973 2.498301 1.298919 
1 1 1    3   13   23 o   42.206   0.7591  1798.03   59.880  1816.87   72.932  1759.06  104.891   42.575   0.8565   41.836   1.2536 0.7386360 1.518257 
1 1 1    3   13   24 f   42.670   0.7849  1871.77   62.004  1947.75   75.536  1714.82  108.561   44.070   0.8570   41.271   1.3152 2.799114 1.569797 
1 1 1    3   13   25 o   4.9879   1.0898   24.936   11.887   23.977   15.769   26.198   18.091   4.8659   1.4848   5.1100   1.5957 -0.2441397 2.179633 
1 1 1    3   13   26 o   6.7796   0.9353   48.001   12.307   53.553   16.636   41.290   18.291   7.2932   1.1405   6.2660   1.4827 1.027201 1.870575 
1 1 1    3   13   27 o   23.943   0.6100  578.594   27.977  585.608   34.982  566.145   46.601   24.161   0.7239   23.725   0.9821 0.4361229 1.220079 
1 1 1    3   13   28 o   22.419   0.6263  511.713   26.532  525.819   32.814  485.076   45.092   22.891   0.7167   21.947   1.0273 0.9445000 1.252613 
1 1 1    3   13   29 o   5.3123   0.9694   30.588   10.522   21.485   16.445   36.898   13.691   4.6820   1.5279   5.9426   1.1934 -1.260672 1.938726 
1 1 1    3   13   30 o   18.102   0.5094  329.369   18.421  318.202   26.366  340.019   25.748   17.800   0.7406   18.404   0.6995 -0.6043911 1.018755 
1 1 1    3   13   31 o   11.094   0.6223  123.843   13.800  124.147   19.845  123.558   19.203   11.106   0.8934   11.082   0.8664 0.2430439E-01 1.244502 
1 1 1    3   13   32 o   28.980   0.5322  844.123   30.842  859.873   43.623  828.382   43.611   29.251   0.7457   28.708   0.7596 0.5432758 1.064394 
1 1 1    3   13   33 o   23.494   0.5186  555.076   24.361  562.712   34.303  547.306   34.603   23.658   0.7250   23.329   0.7416 0.3289928 1.037100 
1 1 1    3   13   34 f   13.319   0.5817  179.470   15.423  163.529   22.136  194.508   21.500   12.736   0.8691   13.901   0.7733 -1.165803 1.163302 
1 1 1    3   13   35 o   17.088   0.5387  294.072   18.400  285.870   26.198  302.058   25.849   16.851   0.7774   17.326   0.7460 -0.4751377 1.077391 
1 1 1    3   13   36 o   17.480   0.6856  311.044   22.146  303.290   39.538  314.588   26.733   17.283   1.1438   17.677   0.7561 -0.3944950 1.371176 
1 1 1    3   13   37 o   16.333   0.6986  270.611   21.126  269.061   37.767  271.316   25.486   16.260   1.1614   16.407   0.7767 -0.1472301 1.397152 
1 1 1    3   13   38 o   18.357   0.6963  348.868   23.495  322.426   41.713  361.156   28.435   17.784   1.1727   18.929   0.7511 -1.144518 1.392650 
1 1 1    3   13   39 o   12.883   0.7339  166.105   18.031  177.662   30.947  160.166   22.185   13.186   1.1735   12.579   0.8818 0.6077414 1.467872 
1 1 1    3   13   40 o   7.1374   1.1230   53.507   14.948   60.314   25.901   50.107   18.303   7.4246   1.7694   6.8503   1.3836 0.5743079 2.246101 
1 1 1    3   13   41 o   10.866   0.6854  120.449   14.883  123.377   20.849  117.406   21.253   11.005   0.9473   10.726   0.9907 0.2788439 1.370707 
1 1 1    3   13   42 o   13.418   0.6060  183.273   16.256  184.661   23.377  181.974   22.621   13.464   0.8681   13.372   0.8458 0.9213352E-01 1.212036 
1 1 1    3   13   43 o   7.8125   1.0667   66.607   15.556   67.982   19.341   64.088   26.178   8.0818   1.1966   7.5431   1.7663 0.5386548 2.133481 
1 1 1    3   13   44 o   11.625   0.8883  138.605   20.653  138.605   20.653   0.0000   0.0000   11.625   0.8883  ?   ?       ?      ? 
1 1 1    3   13   45 o   4.2915   1.5492   17.935   17.037   17.935   17.037   0.0000   0.0000   4.2915   1.5492  ?   ?       ?      ? 
1 1 1    3   13   46 o   7.7355   1.1453   63.378   17.719   63.378   17.719   0.0000   0.0000   7.7355   1.1453  ?   ?       ?      ? 
1 1 1    3   13   47 o   2.2994   1.1076 -20.1819   15.106 -20.1819   15.106   0.0000   0.0000   2.2994   1.1076  ?   ?       ?      ? 
1 1 1    3   13   48 o   8.0625   1.0005   78.462   14.307   87.199   17.596   61.419   24.576   9.0691   0.9701   7.0559   1.7500 2.013250 2.000947 
1 1 1    3   13   49 o   11.174   0.6528  134.659   14.302  107.165   20.409  161.193   20.049   9.9588   1.0246   12.389   0.8092 -2.430047 1.305621 
1 1 1    3   13   50 o   4.7322   1.0587   27.741   11.229   27.309   16.044   28.155   15.721   4.6957   1.5072   4.7686   1.4872 -0.7290602E-01 2.117426 
1 1 1    3   14    0 o   64.648   0.8909  4210.41  101.112  4230.14  117.737  4154.97  197.359   64.987   0.9059   64.310   1.5344 0.6770782 1.781871 
1 1 1    3   14    1 f   57.264   0.7953  3233.48   81.042  3171.47   94.544  3405.26  157.363   56.277   0.8400   58.251   1.3507 -1.974072 1.590611 
1 1 1    3   14    2 o   74.849   0.9982  5572.40  131.540  5516.49  152.861  5731.94  258.221   74.198   1.0301   75.500   1.7101 -1.301407 1.996363 
1 1 1    3   14    3 o   36.652   0.6116  1353.97   39.813  1364.45   46.699  1326.11   76.175   36.925   0.6324   36.379   1.0470 0.5458221 1.223119 
1 1 1    3   14    4 o   33.139   0.5795  1090.05   34.223  1078.86   40.041  1120.37   65.925   32.835   0.6097   33.443   0.9856 -0.6076622 1.158997 
1 1 1    3   14    5 o   27.147   0.5466  735.683   26.237  733.385   30.610  742.048   50.939   27.073   0.5653   27.220   0.9357 -0.1461620 1.093216 
1 1 1    3   14    6 o   24.992   0.5274  609.830   23.386  592.792   27.178  658.431   45.901   24.341   0.5583   25.642   0.8950 -1.301470 1.054872 
1 1 1    3   14    7 o   21.000   0.5353  442.719   19.399  443.997   22.376  438.851   38.924   21.066   0.5311   20.934   0.9297 0.1325054 1.070698 
1 1 1    3   14    8 o   84.909   1.1342  7188.02  167.131  7137.66  192.890  7339.73  334.764   84.399   1.1427   85.418   1.9596 -1.018806 2.268418 
1 1 1    3   14    9 o   59.129   0.8709  3514.27   88.523  3524.06  101.926  3484.23  178.584   59.331   0.8590   58.927   1.5153 0.4040184 1.741808 
1 1 1    3   14   10 o   26.200   0.5931  702.245   26.249  715.955   30.114  658.880   53.557   26.751   0.5629   25.648   1.0441 1.102976 1.186118 
1 1 1    3   14   11 o   60.611   0.8869  3688.59   92.313  3694.73  106.206  3669.63  186.684   60.750   0.8741   60.472   1.5436 0.2784004 1.773891 
1 1 1    3   14   12 o   33.745   0.6375  1143.65   36.673  1147.00   42.061  1133.02   74.895   33.858   0.6211   33.631   1.1135 0.2271538 1.275003 
1 1 1    3   14   13 o   18.954   0.5752  355.602   20.375  348.628   24.629  370.727   36.268   18.666   0.6597   19.242   0.9424 -0.5763016 1.150402 
1 1 1    3   14   14 o   49.338   0.8598  2521.36   77.865  2660.88   94.610  2228.48  137.081   51.549   0.9177   47.127   1.4544 4.421646 1.719677 
1 1 1    3   14   15 o   58.368   1.0545  3419.40  123.089  3356.49  172.958  3483.97  175.211   57.824   1.4956   58.913   1.4870 -1.089119 2.109015 
1 1 1    3   14   16 o   60.870   1.0855  3720.83  132.006  3498.89  185.476  3948.66  187.917   59.025   1.5712   62.716   1.4982 -3.691216 2.170966 
1 1 1    3   14   17 o   65.440   1.1457  4302.00  149.886  4128.63  210.676  4479.70  213.289   64.101   1.6433   66.780   1.5970 -2.678612 2.291450 
1 1 1    3   14   18 o   37.372   0.8040  1399.58   60.042  1382.12   82.926  1418.82   87.048   37.129   1.1167   37.615   1.1571 -0.4862099 1.608096 
1 1 1    3   14   19 o   84.410   1.2129  7156.05  192.347  7127.07  234.583  7215.52  336.020   84.242   1.3923   84.578   1.9865 -0.3352966 2.425802 
1 1 1    3   14   20 o   40.792   0.7376  1670.31   56.140  1673.74   68.124  1663.06   99.105   40.877   0.8333   40.707   1.2173 0.1696205 1.475191 
1 1 1    3   14   21 o   54.300   0.8694  2947.02   88.570  2922.86  107.750  2997.33  155.524   53.994   0.9978   54.605   1.4241 -0.6110115 1.738846 
1 1 1    3   14   22 o   56.230   0.9063  3202.92   95.068  3248.48  115.724  3108.33  166.731   56.903   1.0168   55.556   1.5006 1.346760 1.812634 
1 1 1    3   14   23 o   25.692   0.6549  679.543   31.315  712.933   38.414  613.397   54.068   26.674   0.7201   24.709   1.0941 1.964561 1.309775 
1 1 1    3   14   24 o   22.315   0.6285  502.612   26.529  508.959   32.708  490.408   45.353   22.535   0.7257   22.095   1.0263 0.4395084 1.256978 
1 1 1    3   14   25 o   6.8791   0.9464   49.323   12.634   54.160   17.021   43.389   18.853   7.3342   1.1604   6.4240   1.4954 0.9102325 1.892790 
1 1 1    3   14   26 o   28.870   0.7448  836.200   43.006  836.200   43.006   0.0000   0.0000   28.870   0.7448  ?   ?       ?      ? 
1 1 1    3   14   27 o   11.498   0.7091  138.784   15.558  159.597   20.268  108.926   24.276   12.606   0.8039   10.390   1.1682 2.216241 1.418111 
1 1 1    3   14   28 o   34.402   0.6747  1189.22   43.971  1186.29   54.094  1194.93   75.491   34.373   0.7869   34.432   1.0962 -0.5940247E-01 1.349407 
1 1 1    3   14   29 o   19.464   0.5081  380.324   19.773  380.069   28.371  380.564   27.572   19.456   0.7291   19.471   0.7080 -0.1486778E-01 1.016297 
1 1 1    3   14   30 o   16.699   0.5224  281.174   17.380  263.951   25.193  296.814   24.007   16.206   0.7773   17.193   0.6981 -0.9876080 1.044796 
1 1 1    3   14   31 o   22.164   0.5187  494.347   22.911  543.430   32.471  445.682   32.332   23.266   0.6978   21.061   0.7676 2.204731 1.037353 
1 1 1    3   14   32 o   48.129   0.6603  2336.58   63.545  2270.65   89.431  2403.81   90.308   47.439   0.9426   48.818   0.9249 -1.379288 1.320592 
1 1 1    3   14   33 o   25.364   0.5216  647.288   26.432  608.434   37.207  686.876   37.556   24.592   0.7565   26.137   0.7185 -1.544949 1.043292 
1 1 1    3   14   34 o   31.989   0.5506  1030.13   35.222  1005.32   49.633  1055.31   49.992   31.599   0.7854   32.379   0.7720 -0.7798939 1.101260 
1 1 1    3   14   35 o   20.854   0.5254  437.693   21.911  443.652   31.010  431.753   30.962   20.997   0.7385   20.712   0.7475 0.2850780 1.050712 
1 1 1    3   14   36 o   26.928   0.6541  721.830   33.222  766.235   58.269  700.443   40.439   27.488   1.0599   26.369   0.7668 1.118942 1.308200 
1 1 1    3   14   37 o   11.934   0.7949  140.934   17.660  155.561   32.025  134.543   21.170   12.334   1.2983   11.534   0.9177 0.7995205 1.589844 
1 1 1    3   14   38 o   21.146   0.7512  451.027   31.770   0.0000   0.0000  451.027   31.770  ?   ?    21.146   0.7512      ?      ? 
1 1 1    3   14   39 o   6.8238   1.1056   55.405   14.926   28.296   25.769   69.094   18.311   5.4200   1.9108   8.2276   1.1128 -2.807661 2.211231 
1 1 1    3   14   40 o   4.4149   1.7645   11.921   23.558   11.921   23.558   0.0000   0.0000   4.4149   1.7645  ?   ?       ?      ? 
1 1 1    3   14   41 o   13.190   0.8558  176.932   22.575  176.932   22.575   0.0000   0.0000   13.190   0.8558  ?   ?       ?      ? 
1 1 1    3   14   42 o   4.0343   1.5406   12.953   17.304   12.953   17.304   0.0000   0.0000   4.0343   1.5406  ?   ?       ?      ? 
1 1 1    3   14   43 o   11.556   0.9298  137.135   21.490  137.135   21.490   0.0000   0.0000   11.556   0.9298  ?   ?       ?      ? 
1 1 1    3   14   44 o   8.4819   1.0619   74.762   18.014   74.762   18.014   0.0000   0.0000   8.4819   1.0619  ?   ?       ?      ? 
1 1 1    3   14   45 o   8.1648   1.0634   75.871   15.603   79.612   18.955   68.010   27.480   8.7152   1.0875   7.6145   1.8277 1.100649 2.126727 
1 1 1    3   14   46 o   9.6286   0.8396   93.843   15.599   79.147   19.211  122.284   26.726   8.6244   1.1137   10.633   1.2568 -2.008448 1.679261 
1 1 1    3   14   47 o   2.8032   0.9113 -16.5838   11.604 -29.1738   14.596   5.0380   19.128   2.0272   1.0001   3.5792   1.5237 -1.552070 1.822553 
1 1 1    3   14   48 f   8.2249   0.9722   79.156   14.708   84.288   18.530   70.417   24.182   8.8443   1.0476   7.6056   1.6381 1.238770 1.944435 
1 1 1    3   14   49 o   8.3292   0.7641   76.403   12.634   67.853   18.093   84.538   17.649   7.8186   1.1571   8.8398   0.9983 -1.021173 1.528170 
1 1 1    3   15    0 o   61.448   0.8547  3805.15   92.212  3827.15  107.408  3743.47  179.825   61.824   0.8687   61.072   1.4722 0.7526360 1.709400 
1 1 1    3   15    1 o   41.565   0.6414  1728.23   47.609  1726.01   55.896  1734.10   90.867   41.529   0.6730   41.601   1.0921 -0.7132339E-01 1.282825 
1 1 1    3   15    2 o   14.474   0.4351  204.329   11.767  195.420   14.147  224.323   21.194   13.976   0.5061   14.971   0.7078 -0.9948807 0.8701585 
1 1 1    3   15    3 o   6.9014   0.4791   46.476   6.3104   43.909   7.7367   51.576   10.907   6.6246   0.5839   7.1783   0.7597 -0.5537171 0.9582098 
1 1 1    3   15    4 o   43.737   0.6651  1880.96   51.896  1840.55   60.597  1992.15  100.511   42.885   0.7065   44.589   1.1271 -1.704006 1.330227 
1 1 1    3   15    5 o   4.2249   0.6785   18.948   5.4860   20.722   6.7563   15.514   9.3990   4.5503   0.7424   3.8996   1.1359 0.6506715 1.356985 
1 1 1    3   15    6 o   20.362   0.5208  419.105   18.651  423.769   21.773  406.246   36.151   20.581   0.5289   20.144   0.8973 0.4378490 1.041622 
1 1 1    3   15    7 o   60.920   0.8621  3685.68   91.641  3650.98  105.990  3788.46  182.398   60.389   0.8776   61.451   1.4841 -1.062180 1.724122 
1 1 1    3   15    8 o   29.379   0.6184  861.750   34.098  857.287   41.519  870.996   59.764   29.269   0.7093   29.490   1.0133 -0.2217140 1.236855 
1 1 1    3   15    9 o   25.881   0.5724  644.830   28.146  594.019   34.194  751.598   49.567   24.364   0.7017   27.399   0.9045 -3.035166 1.144831 
1 1 1    3   15   10 o   31.180   0.6589  990.633   37.935  1019.98   45.959  927.902   67.196   31.925   0.7198   30.435   1.1039 1.490025 1.317844 
1 1 1    3   15   11 f   21.744   0.6209  494.466   24.513  528.628   29.671  421.020   43.505   22.985   0.6454   20.502   1.0610 2.482714 1.241881 
1 1 1    3   15   12 o   23.694   0.5719  540.010   25.637  498.782   31.014  628.965   45.556   22.325   0.6946   25.063   0.9088 -2.738049 1.143867 
1 1 1    3   15   13 o   20.538   0.5921  426.117   22.534  432.609   27.274  412.155   39.997   20.792   0.6559   20.285   0.9859 0.5067215 1.184124 
1 1 1    3   15   14 o   58.071   0.8970  3350.01   97.894  3290.56  119.013  3474.37  172.140   57.309   1.0383   58.834   1.4629 -1.524239 1.793973 
1 1 1    3   15   15 o   35.118   0.6786  1222.58   44.863  1198.64   54.603  1272.34   78.702   34.603   0.7890   35.633   1.1044 -1.029728 1.357241 
1 1 1    3   15   16 o   17.098   0.6260  302.088   19.885  320.199   24.430  266.530   34.230   17.886   0.6829   16.309   1.0494 1.577368 1.252073 
1 1 1    3   15   17 o   6.2666   0.9242   41.379   11.121   45.474   14.258   35.019   17.769   6.7354   1.0585   5.7978   1.5155 0.9375663 1.848499 
1 1 1    3   15   18 o   53.455   0.8486  2840.77   85.150  2792.98  103.421  2941.35  150.027   52.792   0.9795   54.118   1.3861 -1.326065 1.697276 
1 1 1    3   15   19 o   3.9466   0.9983   12.824   9.8260   10.702   12.655   16.044   15.592   3.6440   1.3322   4.2492   1.4872 -0.6052623 1.996634 
1 1 1    3   15   20 f   23.209   0.6291  549.346   27.114  566.679   33.024  513.496   47.494   23.790   0.6941   22.628   1.0494 1.162035 1.258202 
1 1 1    3   15   21 o   17.361   0.6269  305.358   20.549  312.147   25.349  292.349   35.092   17.653   0.7180   17.069   1.0279 0.5837784 1.253841 
1 1 1    3   15   22 o   13.296   0.6760  181.408   17.131  191.969   21.579  163.409   28.171   13.839   0.7797   12.753   1.1045 1.086046 1.351972 
1 1 1    3   15   23 o   23.915   0.6297  577.328   28.384  584.399   34.863  563.427   48.881   24.147   0.7219   23.682   1.0320 0.4648609 1.259437 
1 1 1    3   15   24 o   13.989   0.6509  196.683   17.500  197.121   21.921  195.913   29.058   14.018   0.7819   13.959   1.0408 0.5957222E-01 1.301786 
1 1 1    3   15   25 o   35.692   0.6876  1268.73   46.182  1245.61   56.218  1316.70   80.986   35.228   0.7979   36.155   1.1200 -0.9267464 1.375152 
1 1 1    3   15   26 o   12.957   0.6611  167.802   16.716  164.247   21.310  173.489   26.952   12.787   0.8333   13.127   1.0266 -0.3395338 1.322230 
1 1 1    3   15   27 o   20.595   0.5989  426.747   23.732  428.344   29.781  423.969   39.283   20.661   0.7207   20.529   0.9568 0.1324673 1.197847 
1 1 1    3   15   28 o   3.9686   1.0374   12.574   10.910   13.583   15.327   11.537   15.533   4.0328   1.4673   3.9044   1.4669 0.1284068 2.074785 
1 1 1    3   15   29 o   14.140   0.6735  207.576   17.997  222.620   22.569  181.302   29.825   14.884   0.7581   13.395   1.1133 1.489360 1.346911 
1 1 1    3   15   30 o   27.618   0.5248  766.269   28.970  800.550   41.035  732.205   40.904   28.236   0.7266   26.999   0.7575 1.236959 1.049675 
1 1 1    3   15   31 o   15.586   0.5358  244.359   16.695  252.225   23.598  236.475   23.622   15.838   0.7450   15.333   0.7703 0.5053654 1.071608 
1 1 1    3   15   32 o   22.070   0.5152  489.882   22.736  479.294   32.212  500.393   32.095   21.831   0.7378   22.310   0.7193 -0.4784355 1.030382 
1 1 1    3   15   33 o   5.0852   1.1452   26.418   13.033   28.802   16.641   22.636   20.961   5.2396   1.5072   4.9309   1.7245 0.3086224 2.290303 
1 1 1    3   15   34 o   32.287   0.6720  1057.72   40.960  1067.23   50.370  1039.17   70.374   32.558   0.7736   32.016   1.0990 0.5412521 1.343980 
1 1 1    3   15   35 o   18.826   0.6614  361.728   23.227  348.014   40.621  368.390   28.311   18.522   1.0966   19.131   0.7399 -0.6088562 1.322871 
1 1 1    3   15   36 o   26.261   0.6565  689.763   32.397  720.289   57.022  675.212   39.368   26.637   1.0704   25.886   0.7604 0.7507877 1.312984 
1 1 1    3   15   37 o   14.244   1.2289  207.372   35.007  207.372   35.007   0.0000   0.0000   14.244   1.2289  ?   ?       ?      ? 
1 1 1    3   15   38 o   20.529   1.0433  428.770   42.837  428.770   42.837   0.0000   0.0000   20.529   1.0433  ?   ?       ?      ? 
1 1 1    3   15   39 o   16.124   1.1025  265.645   35.552  265.645   35.552   0.0000   0.0000   16.124   1.1025  ?   ?       ?      ? 
1 1 1    3   15   40 o   6.6809   1.8511   49.452   25.588   49.452   25.588   0.0000   0.0000   6.6809   1.8511  ?   ?       ?      ? 
1 1 1    3   15   41 o   4.7319   1.5802   22.940   17.555   22.940   17.555   0.0000   0.0000   4.7319   1.5802  ?   ?       ?      ? 
1 1 1    3   15   42 o   5.1291   1.0999   28.305   12.386   34.256   17.832   22.758   17.217   5.5723   1.5458   4.6860   1.5650 0.8862672 2.199706 
1 1 1    3   15   43 o   11.411   0.6583  134.089   14.955  150.147   21.326  118.550   20.979   12.101   0.8812   10.722   0.9783 1.379196 1.316666 
1 1 1    3   15   44 f   3.9653   1.0290  -1.2791   12.475 -20.8560   15.463   35.211   21.111   2.3500   1.1291   5.5806   1.7206 -3.230657 2.057978 
1 1 1    3   15   45 o   11.437   0.9548  158.803   17.927  185.488   21.815  103.292   31.463   13.422   0.8127   9.4523   1.7280 3.969322 1.909550 
1 1 1    3   15   46 o   6.1111   1.1453   44.702   13.799   45.916   16.887   42.264   23.936   6.3482   1.3702   5.8739   1.8356 0.4742885 2.290607 
1 1 1    3   15   47 o   2.9572   0.9511  -5.7886   12.088  -3.9467   15.436  -8.7096   19.439   2.8694   1.2893   3.0450   1.3985 -0.1756055 1.902114 
1 1 1    3   15   48 o   5.2256   1.1162   34.819   13.196   42.035   16.633   22.565   21.676   5.9446   1.4187   4.5065   1.7235 1.438130 2.232327 
1 1 1    3   15   49 o   2.4902   0.8294 -14.7490   10.618  -2.5418   16.290 -23.7662   14.001   2.9322   1.3203   2.0482   1.0043 0.8839257 1.658893 
1 1 1    3   16    0 o   46.642   0.7077  2230.37   57.813  2288.96   67.612  2071.02  111.497   47.826   0.7069   45.458   1.2264 2.367188 1.415488 
1 1 1    3   16    1 o   11.767   0.4802  149.085   10.109  166.216   12.299  113.424   17.745   12.890   0.4771   10.645   0.8335 2.245676 0.9604117 
1 1 1    3   16    2 o   53.894   0.7634  2883.61   73.173  2853.38   85.507  2966.30  141.426   53.392   0.8008   54.397   1.3000 -1.004601 1.526787 
1 1 1    3   16    3 o   30.785   0.5425  937.652   30.405  922.705   36.024  974.670   56.692   30.368   0.5931   31.201   0.9085 -0.8325920 1.084968 
1 1 1    3   16    4 o   33.141   0.6038  1079.31   38.803  1021.76   48.632  1180.14   64.370   31.951   0.7610   34.331   0.9375 -2.379679 1.207503 
1 1 1    3   16    5 o   43.959   0.7160  1911.21   60.333  1853.75   74.749  2018.62  102.198   43.031   0.8685   44.886   1.1384 -1.854984 1.431900 
1 1 1    3   16    6 o   78.878   1.1311  6248.84  168.581  6256.88  207.010  6233.01  290.480   79.002   1.3102   78.755   1.8442 0.2470398 2.262214 
1 1 1    3   16    7 o   27.480   0.5979  763.584   30.976  779.576   38.143  732.610   53.083   27.912   0.6833   27.048   0.9813 0.8633213 1.195724 
1 1 1    3   16    8 o   30.884   0.6218  947.452   36.276  932.719   44.344  977.259   63.074   30.529   0.7263   31.239   1.0095 -0.7096767 1.243638 
1 1 1    3   16    9 o   4.6060   0.8412   20.490   7.7558   14.704   9.8006   30.186   12.686   3.8295   1.1709   5.3825   1.2081 -1.552918 1.682457 
1 1 1    3   16   10 o   44.945   0.7757  2044.22   64.954  2081.23   79.046  1967.28  113.977   45.594   0.8669   44.296   1.2865 1.297192 1.551318 
1 1 1    3   16   11 o   57.039   0.8409  3240.89   82.695  3221.27   95.144  3301.48  167.219   56.723   0.8387   57.356   1.4577 -0.6333237 1.681771 
1 1 1    3   16   12 o   66.053   0.9611  4426.12  108.562  4472.82  124.951  4282.30  219.275   66.828   0.9349   65.278   1.6795 1.549629 1.922194 
1 1 1    3   16   13 o   20.623   0.5351  408.747   19.224  392.372   22.061  460.419   39.190   19.803   0.5570   21.442   0.9139 -1.638845 1.070237 
1 1 1    3   16   14 o   60.629   0.9444  3697.04  107.378  3715.02  131.001  3660.22  187.452   60.888   1.0758   60.370   1.5525 0.5179176 1.888793 
1 1 1    3   16   15 o   32.864   0.6558  1063.74   40.709  1028.56   49.565  1136.67   71.362   32.052   0.7732   33.676   1.0595 -1.624294 1.311668 
1 1 1    3   16   16 o   20.816   0.6074  435.607   23.763  438.777   29.066  429.218   41.265   20.936   0.6942   20.695   0.9970 0.2408180 1.214840 
1 1 1    3   16   17 o   67.358   1.1793  4569.79  158.745  4740.75  223.336  4395.23  225.682   68.642   1.6268   66.073   1.7078 2.569359 2.358633 
1 1 1    3   16   18 o   61.852   0.9605  3854.05  111.076  3873.33  135.157  3813.92  194.958   62.143   1.0875   61.561   1.5835 0.5818901 1.920928 
1 1 1    3   16   19 o   25.443   0.6012  630.399   28.936  595.530   35.129  703.987   51.032   24.387   0.7202   26.500   0.9629 -2.113424 1.202444 
1 1 1    3   16   20 o   36.611   0.6868  1378.79   42.389  1409.71   48.630  1280.99   86.485   37.519   0.6481   35.702   1.2112 1.817295 1.373688 
1 1 1    3   16   21 o   32.587   0.6451  1077.05   35.695  1087.71   40.946  1043.30   72.860   32.955   0.6212   32.219   1.1307 0.7363586 1.290112 
1 1 1    3   16   22 o   18.645   0.6489  361.564   22.610  388.886   28.064  311.027   38.168   19.698   0.7123   17.591   1.0849 2.107494 1.297832 
1 1 1    3   16   23 o   18.716   0.6113  350.409   21.795  347.704   26.941  355.532   37.078   18.622   0.7233   18.809   0.9856 -0.1871033 1.222582 
1 1 1    3   16   24 o   21.518   0.6372  474.893   25.648  494.254   31.528  437.012   44.100   22.199   0.7101   20.837   1.0582 1.362209 1.274380 
1 1 1    3   16   25 o   33.955   0.6990  1176.64   44.167  1206.68   53.812  1114.65   77.311   34.670   0.7761   33.241   1.1629 1.428761 1.398065 
1 1 1    3   16   26 o   38.335   0.7457  1514.47   52.862  1575.28   64.340  1388.16   92.729   39.603   0.8123   37.067   1.2508 2.536747 1.491451 
1 1 1    3   16   27 o   19.493   0.6087  387.404   22.766  402.584   28.749  361.880   37.280   20.028   0.7177   18.958   0.9832 1.069763 1.217316 
1 1 1    3   16   28 o   20.771   0.6057  439.024   24.059  451.781   30.169  416.736   39.876   21.210   0.7112   20.333   0.9806 0.8778152 1.211343 
1 1 1    3   16   29 o   29.875   0.6504  901.824   36.758  909.191   45.277  887.580   62.955   30.087   0.7524   29.663   1.0612 0.4236794 1.300863 
1 1 1    3   16   30 o   5.3978   0.9652   30.842   10.335   29.934   16.029   31.487   13.521   5.3322   1.4601   5.4634   1.2627 -0.1311493 1.930406 
1 1 1    3   16   31 o   17.046   0.5359  292.204   18.268  287.228   25.615  297.355   26.061   16.898   0.7579   17.193   0.7579 -0.2953320 1.071843 
1 1 1    3   16   32 o   4.8354   1.0088   23.845   11.109   11.711   16.148   34.749   15.308   3.9453   1.4927   5.7256   1.3574 -1.780338 2.017586 
1 1 1    3   16   33 o   12.074   0.8456  146.965   20.420  146.965   20.420   0.0000   0.0000   12.074   0.8456  ?   ?       ?      ? 
1 1 1    3   16   34 o   29.597   0.7596  881.923   44.964  881.923   44.964   0.0000   0.0000   29.597   0.7596  ?   ?       ?      ? 
1 1 1    3   16   35 o   8.7852   1.6644   82.346   28.173   82.346   28.173   0.0000   0.0000   8.7852   1.6644  ?   ?       ?      ? 
1 1 1    3   16   36 o   26.320   1.0950  704.231   57.639  704.231   57.639   0.0000   0.0000   26.320   1.0950  ?   ?       ?      ? 
1 1 1    3   16   37 o   5.9826   1.9452   37.237   26.664   37.237   26.664   0.0000   0.0000   5.9826   1.9452  ?   ?       ?      ? 
1 1 1    3   16   38 o   10.772   1.3271  119.557   28.592  119.557   28.592   0.0000   0.0000   10.772   1.3271  ?   ?       ?      ? 
1 1 1    3   16   39 o   5.8457   1.1529   38.444   13.792   28.252   24.508   43.166   16.684   5.3469   1.8650   6.3445   1.3559 -0.9976172 2.305811 
1 1 1    3   16   40 o   14.060   0.5907  201.016   16.606  198.036   23.659  203.910   23.314   13.954   0.8478   14.166   0.8229 -0.2122993 1.181465 
1 1 1    3   16   41 o   12.739   0.6195  165.596   15.779  165.833   22.596  165.370   22.043   12.745   0.8865   12.733   0.8656 0.1170063E-01 1.238988 
1 1 1    3   16   42 o   7.8005   0.8176   63.471   12.741   61.849   18.287   65.001   17.761   7.6947   1.1883   7.9064   1.1232 -0.2116814 1.635108 
1 1 1    3   16   43 o   4.1958   0.9645   14.416   11.204  -6.1315   16.240   33.075   15.476   2.9297   1.3188   5.4620   1.4078 -2.532379 1.929068 
1 1 1    3   16   44 o   16.588   0.5519  282.189   18.304  275.796   26.029  288.443   25.745   16.395   0.7938   16.781   0.7671 -0.3857765 1.103873 
1 1 1    3   16   45 o   4.0988   1.1247   12.689   12.945   6.2418   16.243   23.911   21.429   3.4598   1.4337   4.7377   1.7333 -1.277956 2.249420 
1 1 1    3   16   46 o   13.937   0.7258  204.155   18.797  200.391   22.689  212.391   33.566   13.884   0.8171   13.989   1.1997 -0.1052723 1.451526 
1 1 1    3   16   47 o   6.0432   1.1159   46.725   13.807   53.815   17.220   33.960   23.105   6.8551   1.3036   5.2313   1.8116 1.623753 2.231871 
1 1 1    3   16   48 o   5.8099   1.1224   44.886   14.233   55.829   18.038   26.833   23.168   6.8914   1.3570   4.7283   1.7881 2.163099 2.244773 
1 1 1    3   17    0 o   42.234   1.1075  1786.85   93.553   0.0000   0.0000  1786.85   93.553  ?   ?    42.234   1.1075      ?      ? 
1 1 1    3   17    1 o   67.784   1.5858  4611.06  214.986   0.0000   0.0000  4611.06  214.986  ?   ?    67.784   1.5858      ?      ? 
1 1 1    3   17    2 o   52.718   1.2942  2785.70  136.451   0.0000   0.0000  2785.70  136.451  ?   ?    52.718   1.2942      ?      ? 
1 1 1    3   17    3 o   50.541   1.2582  2560.06  127.178   0.0000   0.0000  2560.06  127.178  ?   ?    50.541   1.2582      ?      ? 
1 1 1    3   17    4 f   61.550   1.4740  3799.97  181.451   0.0000   0.0000  3799.97  181.451  ?   ?    61.550   1.4740      ?      ? 
1 1 1    3   17    5 o   4.3524   0.7378   20.429   6.7681   9.8805   10.419   28.129   8.9022   3.4038   1.2134   5.3011   0.8397 -1.897231 1.475614 
1 1 1    3   17    6 o   2.6198   0.7191   3.6589   5.6095   7.3085   7.6197  -0.6595   8.2885   2.9202   1.0381   2.3195   0.9956 0.6006784 1.438290 
1 1 1    3   17    7 o   38.102   0.6579  1480.26   43.665  1508.89   50.825  1399.56   85.327   38.831   0.6544   37.372   1.1416 1.458935 1.315853 
1 1 1    3   17    8 o   35.943   0.6336  1299.81   39.831  1306.50   46.289  1280.72   78.182   36.133   0.6405   35.752   1.0934 0.3813858 1.267208 
1 1 1    3   17    9 f   53.303   0.7762  2793.94   72.254  2739.88   83.406  2956.52  144.642   52.315   0.7972   54.291   1.3321 -1.975712 1.552400 
1 1 1    3   17   10 o   23.819   0.5519  562.680   22.810  557.435   26.305  578.580   45.796   23.604   0.5572   24.035   0.9527 -0.4309464 1.103705 
1 1 1    3   17   11 o   7.8004   0.6468   59.113   9.1052   56.857   10.670   65.156   17.463   7.5371   0.7079   8.0638   1.0828 -0.5266628 1.293657 
1 1 1    3   17   12 o   21.858   0.5760  489.891   21.388  500.736   24.615  456.471   43.211   22.371   0.5502   21.346   1.0122 1.025347 1.152025 
1 1 1    3   17   13 o   16.430   0.5365  261.713   15.550  252.698   17.987  288.384   30.939   15.891   0.5659   16.968   0.9117 -1.076353 1.073078 
1 1 1    3   17   14 o   67.381   1.0157  4554.73  128.683  4543.54  157.101  4577.54  224.327   67.307   1.1671   67.456   1.6628 -0.1492767 2.031455 
1 1 1    3   17   15 o   58.269   0.9155  3407.21  100.163  3405.56  122.184  3410.57  174.902   58.285   1.0481   58.253   1.5012 0.3234482E-01 1.830925 
1 1 1    3   17   16 o   28.802   0.6515  840.982   34.991  858.954   42.656  804.008   61.184   29.289   0.7282   28.314   1.0804 0.9744606 1.302920 
1 1 1    3   17   17 o   27.655   0.6268  764.601   32.289  761.605   39.063  771.062   57.369   27.579   0.7082   27.730   1.0344 -0.1504517 1.253626 
1 1 1    3   17   18 o   9.5772   0.7163   96.303   12.712  105.216   15.749   79.639   21.534   10.249   0.7683   8.9055   1.2090 1.343354 1.432508 
1 1 1    3   17   19 o   12.916   0.7591  167.164   19.610  167.164   19.610   0.0000   0.0000   12.916   0.7591  ?   ?       ?      ? 
1 1 1    3   17   20 f   16.007   0.5644  252.154   15.889  247.125   18.408  266.849   31.466   15.709   0.5859   16.305   0.9649 -0.5956831 1.128880 
1 1 1    3   17   21 f   29.018   0.6405  838.812   34.861  827.189   42.342  863.267   61.420   28.726   0.7370   29.309   1.0478 -0.5834618 1.281030 
1 1 1    3   17   22 f   12.783   0.6483  161.347   16.173  152.230   20.480  176.453   26.363   12.316   0.8314   13.249   0.9949 -0.9334641 1.296544 
1 1 1    3   17   23 o   17.162   0.5066  293.672   17.289  341.374   25.452  252.803   23.559   18.451   0.6897   15.874   0.7420 2.576427 1.013100 
1 1 1    3   17   24 o   23.379   0.6361  557.613   27.809  573.419   34.054  525.981   48.177   23.907   0.7122   22.851   1.0541 1.055145 1.272198 
1 1 1    3   17   25 o   33.544   0.7159  1169.88   44.160  1234.94   53.757  1034.88   77.441   35.074   0.7663   32.015   1.2094 3.058498 1.431799 
1 1 1    3   17   26 o   34.792   0.7166  1248.90   46.058  1301.44   56.044  1139.60   80.839   35.998   0.7784   33.586   1.2035 2.412415 1.433291 
1 1 1    3   17   27 o   28.230   0.7390  800.552   41.725  800.552   41.725   0.0000   0.0000   28.230   0.7390  ?   ?       ?      ? 
1 1 1    3   17   28 o   24.684   0.6095  604.672   28.748  586.133   35.475  640.138   49.067   24.160   0.7342   25.208   0.9732 -1.048683 1.219097 
1 1 1    3   17   29 o   17.813   0.6179  318.003   21.078  314.228   26.193  324.940   35.508   17.682   0.7407   17.945   0.9893 -0.2634125 1.235880 
1 1 1    3   17   30 o   26.775   0.7383  720.889   39.538  720.889   39.538   0.0000   0.0000   26.775   0.7383  ?   ?       ?      ? 
1 1 1    3   17   31 o   32.003   0.7728  1030.83   49.464  1030.83   49.464   0.0000   0.0000   32.003   0.7728  ?   ?       ?      ? 
1 1 1    3   17   32 o   3.1944   1.3777  -1.2256   16.019  -1.2256   16.019   0.0000   0.0000   3.1944   1.3777  ?   ?       ?      ? 
1 1 1    3   17   33 f   9.4435   1.0060   90.230   19.000   90.230   19.000   0.0000   0.0000   9.4435   1.0060  ?   ?       ?      ? 
1 1 1    3   17   34 o   15.937   0.7837  255.985   24.981  255.985   24.981   0.0000   0.0000   15.937   0.7837  ?   ?       ?      ? 
1 1 1    3   17   35 o   15.744   0.7956  251.432   25.012  264.031   36.667  240.467   34.206   16.109   1.1381   15.379   1.1121 0.7296724 1.591206 
1 1 1    3   17   36 o   19.584   0.6665  394.032   24.245  374.255   42.564  403.531   29.499   19.164   1.1105   20.004   0.7373 -0.8400650 1.332980 
1 1 1    3   17   37 o   6.4130   1.1214   46.538   14.111   32.163   25.639   52.784   16.901   5.6429   1.9096   7.1832   1.1764 -1.540266 2.242897 
1 1 1    3   17   38 o   21.716   0.6389  477.051   26.384  484.223   45.012  473.297   32.564   21.790   1.0329   21.642   0.7524 0.1481400 1.277836 
1 1 1    3   17   39 o   28.019   0.6654  810.847   35.242  768.661   59.730  833.376   43.649   27.357   1.0917   28.680   0.7610 -1.323309 1.330722 
1 1 1    3   17   40 o   12.981   0.6041  172.047   15.625  155.538   22.114  188.506   22.080   12.345   0.8956   13.616   0.8108 -1.270238 1.208156 
1 1 1    3   17   41 o   13.487   0.5963  185.919   16.072  181.186   22.969  190.458   22.496   13.312   0.8627   13.662   0.8233 -0.3497896 1.192554 
1 1 1    3   17   42 f   22.322   0.5308  507.675   23.697  507.132   33.504  508.219   33.520   22.310   0.7509   22.334   0.7504 -0.2415657E-01 1.061586 
1 1 1    3   17   43 o   6.1992   0.9713   43.058   12.094   29.445   17.545   55.383   16.695   5.1398   1.5657   7.2586   1.1500 -2.118814 1.942658 
1 1 1    3   17   44 o   5.7121   0.9568   36.192   11.729   55.279   16.734   17.761   16.444   7.2125   1.1601   4.2116   1.5218 3.000939 1.913524 
1 1 1    3   17   45 o   12.433   0.7743  166.549   17.889  169.328   21.806  160.828   31.286   12.748   0.8552   12.117   1.2910 0.6315479 1.548594 
1 1 1    3   17   46 o   3.0622   0.9584  -6.9922   11.459 -16.5834   14.267   10.444   19.236   2.2993   1.0993   3.8250   1.5701 -1.525727 1.916729 
1 1 1    3   17   47 o   4.1058   1.5296   18.096   16.820   18.096   16.820   0.0000   0.0000   4.1058   1.5296  ?   ?       ?      ? 
1 1 1    3   17   48 o   6.1023   1.1531   48.222   14.316   50.368   18.801   45.261   22.085   6.3787   1.4991   5.8258   1.7526 0.5529542 2.306282 
1 1 1    3   18    0 o   14.438   0.5131  217.351   14.076  243.871   18.046  176.148   22.494   15.612   0.5780   13.265   0.8479 2.347716 1.026139 
1 1 1    3   18    1 o   65.905   0.9664  4377.14  121.084  4424.44  150.026  4288.76  205.078   66.449   1.1289   65.361   1.5688 1.088326 1.932755 
1 1 1    3   18    2 o   31.965   0.6890  1022.89   43.924  1029.18   64.702  1017.50   59.820   32.055   1.0092   31.876   0.9383 0.1788273 1.378057 
1 1 1    3   18    3 o   82.241   1.3447  6803.23  221.121  6821.84  316.730  6785.53  308.845   82.345   1.9232   82.136   1.8801 0.2084503 2.689487 
1 1 1    3   18    4 o   40.094   0.7935  1611.64   63.429  1602.27   93.376  1619.67   86.429   39.983   1.1677   40.206   1.0748 -0.2234612 1.587071 
1 1 1    3   18    5 o   78.385   1.3002  6178.90  203.749  6208.12  292.774  6151.46  283.729   78.558   1.8634   78.211   1.8139 0.3471527 2.600472 
1 1 1    3   18    6 o   14.020   0.6132  194.263   17.005  213.624   26.493  180.697   22.176   14.605   0.9070   13.434   0.8254 1.171018 1.226302 
1 1 1    3   18    7 o  118.754   1.9061 14286.66  452.558 13976.19  643.386 14590.71  636.693  117.452   2.7389  120.055   2.6517 -2.603203 3.812232 
1 1 1    3   18    8 o  108.637   1.7531 11929.01  380.844 11774.85  541.056 12080.40  536.167  107.928   2.5065  109.345   2.4517 -1.416725 3.506237 
1 1 1    3   18    9 f   34.069   0.7642  1161.21   52.032  1219.80   75.271  1107.60   72.007   34.890   1.0787   33.247   1.0829 1.643505 1.528481 
1 1 1    3   18   10 o   30.664   0.6237  929.641   36.284  904.847   44.444  979.192   62.831   30.065   0.7391   31.263   1.0049 -1.197296 1.247447 
1 1 1    3   18   11 o   43.896   0.7261  1951.12   54.862  1970.99   63.331  1891.40  109.822   44.373   0.7136   43.419   1.2647 0.9538040 1.452134 
1 1 1    3   18   12 o   61.494   0.9134  3845.95   96.134  3894.86  110.755  3696.53  193.587   62.355   0.8881   60.632   1.5964 1.723782 1.826818 
1 1 1    3   18   13 o   17.656   0.5700  317.952   17.567  324.278   20.473  300.296   34.204   18.001   0.5687   17.310   0.9880 0.6910591 1.139949 
1 1 1    3   18   14 o   48.723   0.8426  2435.66   76.186  2533.99   92.978  2234.73  132.904   50.287   0.9245   47.160   1.4091 3.127159 1.685292 
1 1 1    3   18   15 o   17.264   0.5903  296.651   19.384  292.464   23.882  304.733   33.184   17.091   0.6987   17.436   0.9516 -0.3454781 1.180524 
1 1 1    3   18   16 o   5.8516   0.8942   38.781   10.506   53.872   13.681   17.087   16.403   7.3312   0.9331   4.3720   1.5257 2.959214 1.788401 
1 1 1    3   18   17 o   13.667   0.5873  181.640   15.275  170.179   18.644  205.046   26.643   13.034   0.7152   14.299   0.9316 -1.264649 1.174509 
1 1 1    3   18   18 o   10.470   0.6242  105.388   12.612   93.918   15.571  127.267   21.505   9.6790   0.8044   11.261   0.9548 -1.582373 1.248468 
1 1 1    3   18   19 o   16.487   0.5964  269.533   18.705  262.873   22.990  282.577   32.173   16.196   0.7097   16.778   0.9588 -0.5815659 1.192884 
1 1 1    3   18   20 o   31.196   0.6617  980.780   38.488  987.200   46.732  967.244   67.859   31.379   0.7446   31.014   1.0940 0.3653679 1.323391 
1 1 1    3   18   21 o   8.0237   0.8781   69.065   13.082   83.872   17.465   50.139   19.745   9.1355   0.9559   6.9119   1.4734 2.223613 1.756290 
1 1 1    3   18   22 o   19.709   0.6312  399.802   23.349  419.981   28.875  361.682   39.687   20.463   0.7056   18.956   1.0469 1.507252 1.262422 
1 1 1    3   18   23 f   25.444   0.5094  649.548   25.914  627.840   36.424  671.799   36.877   25.013   0.7281   25.875   0.7126 -0.8627491 1.018781 
1 1 1    3   18   24 o   12.660   0.5613  160.811   14.200  163.734   20.563  158.147   19.632   12.769   0.8052   12.550   0.7821 0.2182150 1.122532 
1 1 1    3   18   25 o   40.227   0.7297  1610.28   55.070  1573.12   66.773  1689.31   97.383   39.561   0.8439   40.892   1.1907 -1.331379 1.459456 
1 1 1    3   18   26 o   34.537   0.7874  1198.99   54.386  1198.99   54.386   0.0000   0.0000   34.537   0.7874  ?   ?       ?      ? 
1 1 1    3   18   27 o   39.302   0.8301  1552.95   65.253  1552.95   65.253   0.0000   0.0000   39.302   0.8301  ?   ?       ?      ? 
1 1 1    3   18   28 o   24.091   0.7292  583.219   35.136  583.219   35.136   0.0000   0.0000   24.091   0.7292  ?   ?       ?      ? 
1 1 1    3   18   29 o   16.609   0.7584  277.473   25.193  277.473   25.193   0.0000   0.0000   16.609   0.7584  ?   ?       ?      ? 
1 1 1    3   18   30 o   27.879   0.7485  781.944   41.733  781.944   41.733   0.0000   0.0000   27.879   0.7485  ?   ?       ?      ? 
1 1 1    3   18   31 o   27.382   0.7425  754.378   40.661  754.378   40.661   0.0000   0.0000   27.382   0.7425  ?   ?       ?      ? 
1 1 1    3   18   32 o   26.271   0.5256  694.591   27.618  692.928   39.021  696.260   39.093   26.240   0.7436   26.303   0.7431 -0.6311226E-01 1.051248 
1 1 1    3   18   33 o   22.827   0.5219  524.682   23.824  518.115   33.849  531.128   33.539   22.683   0.7461   22.970   0.7301 -0.2864723 1.043864 
1 1 1    3   18   34 o   9.1092   0.8825   76.479   15.100  110.633   27.869   62.286   17.966   10.395   1.3406   7.8238   1.1481 2.570757 1.765041 
1 1 1    3   18   35 o   11.324   0.8034  127.397   16.899  139.831   30.725  122.004   20.235   11.673   1.3160   10.975   0.9218 0.6980858 1.606776 
1 1 1    3   18   36 o   5.1772   1.2054   22.037   13.462   42.116   25.795   14.520   15.782   6.2647   1.8962   4.0898   1.4888 2.174877 2.410849 
1 1 1    3   18   37 o   12.967   0.7095  166.835   17.513  185.370   30.414  157.640   21.421   13.461   1.1297   12.473   0.8587 0.9880791 1.419045 
1 1 1    3   18   38 o   8.3149   0.9639   70.157   14.765   81.353   26.182   64.935   17.880   8.6792   1.5659   7.9505   1.1245 0.7286830 1.927819 
1 1 1    3   18   39 f   7.9518   1.0458   71.821   14.894   56.909   25.982   79.119   18.176   7.1248   1.8175   8.7788   1.0353 -1.653952 2.091697 
1 1 1    3   18   40 o   21.374   0.5301  464.308   22.651  479.616   32.001  448.940   32.065   21.733   0.7362   21.015   0.7629 0.7182693 1.060212 
1 1 1    3   18   41 o   14.333   0.5728  209.823   16.419  207.610   23.271  212.017   23.171   14.256   0.8162   14.411   0.8039 -0.1550379 1.145615 
1 1 1    3   18   42 o   16.051   0.5559  263.405   17.829  278.956   25.466  248.453   24.971   16.523   0.7706   15.580   0.8014 0.9430485 1.111786 
1 1 1    3   18   43 o   6.6391   0.9362   50.196   12.065   32.478   17.621   65.836   16.555   5.3482   1.5545   7.9300   1.0438 -2.581798 1.872488 
1 1 1    3   18   44 o   9.6710   0.6851   98.434   13.217  107.151   18.807   89.929   18.578   10.113   0.9298   9.2289   1.0065 0.8842468 1.370269 
1 1 1    3   18   45 o   3.5328   1.0581   3.7344   12.265  -0.9214   14.969   13.247   21.396   2.9668   1.3047   4.0988   1.6661 -1.132037 2.116179 
1 1 1    3   18   46 o   16.077   0.6923  273.346   20.847  267.321   25.325  286.012   36.718   15.987   0.7920   16.167   1.1356 -0.1793718 1.384527 
1 1 1    3   18   47 o   4.8949   1.0962   29.896   14.325   46.612   18.200   2.6820   23.222   6.1694   1.4915   3.6204   1.6070 2.548949 2.192465 
1 1 1    3   19    0 o   23.327   0.4902  536.811   20.629  526.873   24.275  562.639   39.136   22.948   0.5289   23.706   0.8254 -0.7577953 0.9803610 
1 1 1    3   19    1 o   42.447   0.6631  1830.60   49.632  1860.80   58.109  1749.13   95.437   43.120   0.6738   41.775   1.1423 1.344837 1.326199 
1 1 1    3   19    2 o   71.293   0.9848  5209.33  121.853  5326.15  141.710  4877.90  238.694   72.921   0.9717   69.664   1.7132 3.256210 1.969542 
1 1 1    3   19    3 o   30.251   0.5492  928.472   30.004  945.567   35.661  887.046   55.514   30.741   0.5800   29.761   0.9327 0.9801579 1.098309 
1 1 1    3   19    4 o   36.915   0.6279  1415.85   40.922  1479.70   48.328  1254.07   76.926   38.454   0.6284   35.377   1.0872 3.076931 1.255765 
1 1 1    3   19    5 o   19.900   0.4728  391.105   17.661  381.590   21.412  411.355   31.236   19.529   0.5482   20.271   0.7704 -0.7422142 0.9455695 
1 1 1    3   19    6 o   45.112   0.6953  2046.46   55.643  2055.67   65.163  2021.66  106.913   45.318   0.7189   44.906   1.1904 0.4126320 1.390676 
1 1 1    3   19    7 o   60.539   0.8723  3725.75   92.010  3779.43  106.981  3573.22  180.342   61.432   0.8707   59.646   1.5118 1.786655 1.744600 
1 1 1    3   19    8 o   67.416   1.1585  4568.05  156.170  4665.48  223.874  4475.70  217.962   68.115   1.6433   66.718   1.6335 1.397530 2.317067 
1 1 1    3   19    9 o   50.161   0.9484  2529.21   95.006  2440.86  136.454  2612.33  132.358   49.303   1.3838   51.019   1.2972 -1.715172 1.896730 
1 1 1    3   19   10 o   5.2967   0.9615   29.608   10.255   25.089   15.580   33.063   13.623   4.9624   1.4673   5.6310   1.2429 -0.6685891 1.922973 
1 1 1    3   19   11 o   15.016   0.6806  227.422   20.304  203.292   29.276  249.786   28.184   14.241   1.0279   15.790   0.8925 -1.549416 1.361263 
1 1 1    3   19   12 o   30.737   0.7449  947.442   45.788  942.481   65.103  952.299   64.410   30.657   1.0618   30.818   1.0450 -0.1606178 1.489784 
1 1 1    3   19   13 o   57.702   1.0471  3348.25  120.837  3335.36  170.465  3361.27  171.316   57.591   1.4800   57.814   1.4816 -0.2229233 2.094167 
1 1 1    3   19   14 o   28.404   0.7292  808.957   41.420  789.915   58.237  828.448   58.921   28.065   1.0375   28.743   1.0250 -0.6773777 1.458440 
1 1 1    3   19   15 o   26.352   0.7181  697.316   37.811  724.515   53.158  669.464   53.793   26.875   0.9890   25.830   1.0413 1.045527 1.436104 
1 1 1    3   19   16 o   57.163   0.9018  3276.07   96.652  3254.29  117.574  3321.46  169.738   56.931   1.0326   57.395   1.4787 -0.4631538 1.803549 
1 1 1    3   19   17 o   21.088   0.6160  456.683   24.036  475.682   29.275  417.385   42.103   21.790   0.6717   20.386   1.0326 1.404127 1.231908 
1 1 1    3   19   18 o   51.181   0.8600  2671.13   81.688  2732.22   99.231  2542.68  143.882   52.166   0.9511   50.197   1.4332 1.969303 1.720062 
1 1 1    3   19   19 o   39.653   0.6669  1537.98   45.663  1498.96   52.343  1662.22   93.411   38.672   0.6768   40.635   1.1494 -1.963326 1.333822 
1 1 1    3   19   20 o   17.694   0.6152  310.211   20.581  301.844   25.120  327.294   35.895   17.348   0.7240   18.041   0.9948 -0.6927223 1.230412 
1 1 1    3   19   21 o   48.949   0.8054  2382.44   74.171  2320.57   90.125  2512.30  130.568   48.041   0.9380   49.857   1.3094 -1.816578 1.610717 
1 1 1    3   19   22 o   18.696   0.7205  350.778   26.943  350.778   26.943   0.0000   0.0000   18.696   0.7205  ?   ?       ?      ? 
1 1 1    3   19   23 o   28.489   0.7394  814.569   42.130  814.569   42.130   0.0000   0.0000   28.489   0.7394  ?   ?       ?      ? 
1 1 1    3   19   24 o   5.9461   1.3112   37.181   15.173   37.181   15.173   0.0000   0.0000   5.9461   1.3112  ?   ?       ?      ? 
1 1 1    3   19   25 o   27.683   0.7395  769.874   40.945  769.874   40.945   0.0000   0.0000   27.683   0.7395  ?   ?       ?      ? 
1 1 1    3   19   26 o   17.046   0.7296  291.770   24.875  291.770   24.875   0.0000   0.0000   17.046   0.7296  ?   ?       ?      ? 
1 1 1    3   19   27 o   17.402   0.7304  304.357   25.423  304.357   25.423   0.0000   0.0000   17.402   0.7304  ?   ?       ?      ? 
1 1 1    3   19   28 o   9.2573   0.7756   83.572   14.084   70.280   17.935  104.955   22.748   8.3344   1.0760   10.180   1.1172 -1.845927 1.551115 
1 1 1    3   19   29 o   17.141   0.6387  301.361   20.803  313.492   25.986  279.711   34.716   17.654   0.7360   16.627   1.0440 1.027113 1.277305 
1 1 1    3   19   30 o   5.8190   1.1187   36.507   13.371   40.687   17.369   30.426   20.948   6.1889   1.4317   5.4491   1.7194 0.7397881 2.237425 
1 1 1    3   19   31 o   20.319   0.5243  415.586   21.299  401.423   30.083  429.821   30.159   19.970   0.7532   20.669   0.7296 -0.6984825 1.048622 
1 1 1    3   19   32 o   23.430   0.5244  552.616   24.570  544.203   34.539  561.235   34.959   23.249   0.7428   23.611   0.7403 -0.3615341 1.048724 
1 1 1    3   19   33 o   7.0601   0.8814   51.507   12.134   58.741   17.660   45.039   16.700   7.5964   1.1624   6.5237   1.3252 1.072673 1.762755 
1 1 1    3   19   34 f   15.889   0.6950  255.263   20.464  258.254   36.678  253.911   24.659   15.915   1.1523   15.864   0.7772 0.5080414E-01 1.389941 
1 1 1    3   19   35 o   18.270   0.6528  325.365   22.476  377.100   40.191  301.823   27.112   19.252   1.0438   17.288   0.7841 1.964025 1.305504 
1 1 1    3   19   36 o   11.847   0.8178  148.407   17.283  132.730   31.905  154.918   20.561   11.323   1.4088   12.371   0.8310 -1.047679 1.635620 
1 1 1    3   19   37 o   16.005   0.6970  275.085   20.357  224.281   35.177  300.664   24.961   14.762   1.1915   17.247   0.7236 -2.484821 1.393992 
1 1 1    3   19   38 o   9.5156   0.8808   96.284   15.594   87.002   26.803  101.034   19.173   9.0911   1.4741   9.9401   0.9644 -0.8489923 1.761566 
1 1 1    3   19   39 o   12.809   0.5996  167.263   15.358  171.080   21.845  163.532   21.596   12.955   0.8431   12.664   0.8527 0.2917395 1.199115 
1 1 1    3   19   40 o   17.359   0.5388  306.888   18.706  312.555   26.537  301.291   26.373   17.521   0.7573   17.198   0.7667 0.3224487 1.077668 
1 1 1    3   19   41 f   12.295   0.6218  155.586   15.133  184.581   21.762  128.437   21.058   13.431   0.8101   11.159   0.9435 2.272354 1.243615 
1 1 1    3   19   42 o   9.6097   0.7145   97.256   13.510   78.673   19.240  115.328   18.974   8.6534   1.1117   10.566   0.8979 -1.912581 1.429006 
1 1 1    3   19   43 o   7.0461   0.8789   54.080   12.043   63.340   17.542   45.824   16.563   7.7072   1.1380   6.3851   1.3397 1.322079 1.757842 
1 1 1    3   19   44 o   10.134   0.6651  108.062   13.470  106.947   19.378  109.104   18.737   10.072   0.9620   10.196   0.9188 -0.1240959 1.330255 
1 1 1    3   19   45 o   13.460   0.7544  197.765   18.548  202.274   22.361  187.819   33.209   13.919   0.8032   13.000   1.2772 0.9189243 1.508803 
1 1 1    3   19   46 o   3.2910   1.0139  -1.4577   12.812 -12.1305   16.867   13.098   19.698   2.6682   1.2514   3.9138   1.5957 -1.245521 2.027840 
1 1 1    3   19   47 o   4.5774   1.1714   23.594   13.793   14.650   17.649   37.630   22.109   3.8508   1.5311   5.3040   1.7734 -1.453224 2.342891 
1 1 1    3   20    0 o   29.091   0.5952  928.187   29.184  1015.60   34.210  694.476   55.936   31.859   0.5369   26.323   1.0625 5.536024 1.190422 
1 1 1    3   20    1 o   18.699   0.4758  351.903   16.074  354.507   19.054  345.477   29.935   18.824   0.5061   18.575   0.8058 0.2485962 0.9515674 
1 1 1    3   20    2 o   50.339   0.7349  2539.01   65.513  2538.36   76.558  2540.78  126.609   50.352   0.7602   50.325   1.2579 0.2752304E-01 1.469798 
1 1 1    3   20    3 o   47.413   0.7009  2243.22   59.297  2231.94   69.524  2273.34  113.580   47.217   0.7362   47.609   1.1928 -0.3922272 1.401745 
1 1 1    3   20    4 f   59.194   0.8349  3545.34   87.046  3580.61  101.679  3448.56  168.418   59.792   0.8503   58.596   1.4371 1.196621 1.669818 
1 1 1    3   20    5 o   36.699   0.6122  1367.29   40.305  1391.24   47.688  1307.39   75.409   37.283   0.6395   36.115   1.0440 1.167538 1.224323 
1 1 1    3   20    6 o   22.659   0.4992  510.373   20.983  504.414   25.245  523.689   37.737   22.451   0.5622   22.867   0.8251 -0.4158401 0.9984685 
1 1 1    3   20    7 o   53.105   0.7931  2872.17   73.761  2921.25   86.055  2736.26  143.203   54.010   0.7967   52.200   1.3717 1.810368 1.586239 
1 1 1    3   20    8 o   24.209   0.5400  596.860   23.429  609.991   27.735  564.149   43.775   24.689   0.5617   23.728   0.9224 0.9605427 1.079973 
1 1 1    3   20    9 o   18.392   0.5311  348.758   17.488  362.322   20.786  315.897   32.353   19.028   0.5462   17.755   0.9111 1.272350 1.062273 
1 1 1    3   20   10 o   24.825   0.5656  630.815   24.647  646.331   28.848  588.877   47.427   25.413   0.5676   24.237   0.9784 1.175411 1.131109 
1 1 1    3   20   11 o   25.193   0.5747  647.098   25.230  659.381   29.371  612.527   49.276   25.668   0.5722   24.718   0.9968 0.9499741 1.149321 
1 1 1    3   20   12 o   31.876   0.5787  974.107   32.667  927.439   37.766  1112.78   65.101   30.438   0.6204   33.314   0.9771 -2.876749 1.157380 
1 1 1    3   20   13 o   10.535   0.7261  112.033   15.201   99.100   21.753  124.374   21.250   9.9354   1.0947   11.136   0.9541 -1.200288 1.452156 
1 1 1    3   20   14 o   25.319   0.7030  643.472   35.600  637.625   50.254  649.361   50.438   25.204   0.9970   25.435   0.9915 -0.2314072 1.406064 
1 1 1    3   20   15 o   12.319   0.7148  152.330   17.600  144.665   24.652  160.299   25.136   12.002   1.0270   12.636   0.9946 -0.6335850 1.429654 
1 1 1    3   20   16 o   8.8430   0.8204   78.935   14.454   83.062   19.944   74.368   20.978   9.0901   1.0970   8.5959   1.2202 0.4941959 1.640821 
1 1 1    3   20   17 o   12.880   0.7480  165.809   19.178  157.135   25.669  176.768   28.854   12.503   1.0265   13.257   1.0882 -0.7539816 1.495957 
1 1 1    3   20   18 o   35.384   1.1071  1260.41   78.348  1260.41   78.348   0.0000   0.0000   35.384   1.1071  ?   ?       ?      ? 
1 1 1    3   20   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   20   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   20   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   20   22 o   19.921   0.9823  399.429   39.137  399.429   39.137   0.0000   0.0000   19.921   0.9823  ?   ?       ?      ? 
1 1 1    3   20   23 o   15.298   0.7411  235.038   22.675  235.038   22.675   0.0000   0.0000   15.298   0.7411  ?   ?       ?      ? 
1 1 1    3   20   24 o   17.435   0.6174  307.127   20.576  310.091   25.651  301.778   34.459   17.570   0.7300   17.300   0.9959 0.2702541 1.234795 
1 1 1    3   20   25 o   20.084   0.6119  393.499   23.346  368.882   28.436  444.395   40.888   19.165   0.7419   21.003   0.9734 -1.837976 1.223863 
1 1 1    3   20   26 o   8.4364   0.8313   69.322   13.736   58.355   17.417   87.363   22.339   7.5908   1.1472   9.2820   1.2034 -1.691167 1.662606 
1 1 1    3   20   27 o   19.696   0.6059  368.640   22.754  322.969   27.610  465.323   40.173   17.917   0.7705   21.475   0.9353 -3.558449 1.211811 
1 1 1    3   20   28 o   33.489   0.6677  1124.65   42.428  1108.23   52.144  1156.83   72.984   33.179   0.7858   33.799   1.0797 -0.6200714 1.335344 
1 1 1    3   20   29 o   20.591   0.5990  415.994   23.742  388.057   29.371  468.662   40.327   19.638   0.7478   21.544   0.9359 -1.905653 1.198002 
1 1 1    3   20   30 o   12.658   0.6711  154.880   16.606  128.208   20.987  199.545   27.158   11.267   0.9314   14.050   0.9664 -2.783826 1.342189 
1 1 1    3   20   31 o   20.766   0.5206  434.085   21.616  434.281   30.972  433.899   30.183   20.769   0.7457   20.763   0.7268 0.5617142E-02 1.041295 
1 1 1    3   20   32 f   12.740   0.5926  163.742   15.089  165.652   21.809  161.988   20.899   12.809   0.8513   12.670   0.8247 0.1387529 1.185274 
1 1 1    3   20   33 o   4.8965   0.9895   23.504   11.654   4.2605   16.714   41.707   16.257   3.5297   1.4579   6.2634   1.3384 -2.733717 1.979047 
1 1 1    3   20   34 o   25.610   0.6775  680.091   32.217  624.085   56.037  707.743   39.375   24.732   1.1329   26.488   0.7433 -1.756248 1.354959 
1 1 1    3   20   35 o   12.449   0.7891  161.733   17.911  149.729   32.220  167.102   21.547   12.049   1.3370   12.848   0.8385 -0.7985620 1.578186 
1 1 1    3   20   36 o   14.147   0.6949  196.653   18.656  227.218   32.853  182.106   22.665   14.895   1.1028   13.400   0.8457 1.495149 1.389772 
1 1 1    3   20   37 o   10.233   0.8180  107.123   15.868  110.982   27.340  105.162   19.487   10.322   1.3244   10.144   0.9605 0.1775675 1.636017 
1 1 1    3   20   38 o   17.459   0.6628  316.019   21.771  299.114   37.221  324.810   26.842   17.029   1.0929   17.890   0.7502 -0.8615017 1.325597 
1 1 1    3   20   39 o   7.6579   0.8597   62.121   12.572   80.072   18.387   46.363   17.228   8.8003   1.0447   6.5155   1.3657 2.284759 1.719476 
1 1 1    3   20   40 o   4.1163   0.9886   14.783   11.089  -1.7091   16.430   28.583   15.028   3.1409   1.3744   5.0917   1.4215 -1.950813 1.977236 
1 1 1    3   20   41 o   13.051   0.5899  175.107   15.385  170.798   22.016  179.220   21.508   12.885   0.8543   13.216   0.8137 -0.3310289 1.179816 
1 1 1    3   20   42 o   9.9416   0.6926  103.213   13.716  115.925   19.769   91.414   19.045   10.550   0.9370   9.3336   1.0203 1.215996 1.385233 
1 1 1    3   20   43 o   6.8308   0.9034   51.815   12.063   48.179   17.240   55.303   16.883   6.5049   1.3685   7.1567   1.1795 -0.6518521 1.806713 
1 1 1    3   20   44 o   6.9253   0.8966   53.814   12.034   64.710   17.195   43.355   16.848   7.7436   1.1103   6.1069   1.4082 1.636724 1.793220 
1 1 1    3   20   45 o   4.9357   1.0287   29.102   10.863   32.033   15.688   26.402   15.056   5.1623   1.4563   4.7091   1.4532 0.4531498 2.057356 
1 1 1    3   20   46 o   5.5351   1.1429   40.805   13.893   47.685   17.601   29.431   22.630   6.2572   1.4368   4.8130   1.7779 1.444186 2.285889 
1 1 1    3   21    0 o   39.694   0.6524  1621.72   44.882  1667.76   52.237  1491.87   87.722   40.819   0.6399   38.568   1.1372 2.251209 1.304886 
1 1 1    3   21    1 o   24.932   0.5263  644.385   23.070  670.790   27.148  575.773   43.762   25.891   0.5243   23.972   0.9128 1.919086 1.052612 
1 1 1    3   21    2 o   29.457   0.5513  889.739   28.864  915.912   34.065  823.119   54.348   30.253   0.5630   28.660   0.9481 1.592766 1.102696 
1 1 1    3   21    3 f   38.235   0.6269  1492.99   42.564  1527.98   50.126  1402.56   80.585   39.070   0.6415   37.399   1.0774 1.670963 1.253876 
1 1 1    3   21    4 o   27.414   0.5337  770.496   26.433  796.095   31.552  710.241   48.408   28.204   0.5593   26.624   0.9091 1.580774 1.067403 
1 1 1    3   21    5 o   41.910   0.6637  1788.03   49.564  1822.76   58.429  1698.92   93.598   42.669   0.6847   41.152   1.1372 1.517311 1.327441 
1 1 1    3   21    6 o   41.863   0.6576  1768.57   49.217  1783.92   57.974  1728.95   93.132   42.211   0.6867   41.514   1.1217 0.6969528 1.315202 
1 1 1    3   21    7 o   34.942   0.5896  1209.78   37.338  1192.06   44.114  1254.55   70.113   34.508   0.6392   35.375   0.9910 -0.8669968 1.179250 
1 1 1    3   21    8 o   21.923   0.5213  490.878   20.708  504.718   24.733  458.432   37.869   22.457   0.5507   21.389   0.8852 1.067877 1.042540 
1 1 1    3   21    9 o   22.477   0.5298  512.633   21.441  521.567   25.428  490.653   39.885   22.828   0.5570   22.126   0.9013 0.7022400 1.059520 
1 1 1    3   21   10 o   54.686   0.8292  3061.97   78.327  3122.25   90.813  2886.86  154.785   55.819   0.8135   53.553   1.4452 2.265820 1.658373 
1 1 1    3   21   11 o   47.993   0.7429  2311.55   62.177  2310.46   72.053  2314.73  123.040   48.018   0.7503   47.968   1.2825 0.5002213E-01 1.485856 
1 1 1    3   21   12 o   11.675   0.5512  127.205   11.815  114.587   13.868  160.609   22.564   10.696   0.6483   12.654   0.8916 -1.957794 1.102392 
1 1 1    3   21   13 o   33.429   0.6480  1096.62   41.340  1042.89   50.746  1202.63   71.283   32.253   0.7867   34.604   1.0300 -2.350948 1.296049 
1 1 1    3   21   14 o   17.095   0.6989  292.883   23.897  292.883   23.897   0.0000   0.0000   17.095   0.6989  ?   ?       ?      ? 
1 1 1    3   21   15 o   11.188   0.7885  125.539   17.643  125.539   17.643   0.0000   0.0000   11.188   0.7885  ?   ?       ?      ? 
1 1 1    3   21   16 o   28.587   0.7143  819.495   40.838  819.495   40.838   0.0000   0.0000   28.587   0.7143  ?   ?       ?      ? 
1 1 1    3   21   17 o   36.148   0.7846  1311.42   56.725  1311.42   56.725   0.0000   0.0000   36.148   0.7846  ?   ?       ?      ? 
1 1 1    3   21   18 o   13.186   0.6987  174.412   18.426  174.412   18.426   0.0000   0.0000   13.186   0.6987  ?   ?       ?      ? 
1 1 1    3   21   19 f   10.138   1.3261  103.990   26.887  103.990   26.887   0.0000   0.0000   10.138   1.3261  ?   ?       ?      ? 
1 1 1    3   21   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   21   21 o   46.624   1.3224  2201.38  123.310   0.0000   0.0000  2201.38  123.310  ?   ?    46.624   1.3224      ?      ? 
1 1 1    3   21   22 o   22.602   0.7063  512.946   31.925   0.0000   0.0000  512.946   31.925  ?   ?    22.602   0.7063      ?      ? 
1 1 1    3   21   23 o   59.358   1.0738  3556.11  127.477   0.0000   0.0000  3556.11  127.477  ?   ?    59.358   1.0738      ?      ? 
1 1 1    3   21   24 o   14.716   0.7261  217.502   21.370   0.0000   0.0000  217.502   21.370  ?   ?    14.716   0.7261      ?      ? 
1 1 1    3   21   25 o   13.872   0.7381  193.489   20.477   0.0000   0.0000  193.489   20.477  ?   ?    13.872   0.7381      ?      ? 
1 1 1    3   21   26 o   23.728   1.0484  569.440   49.754   0.0000   0.0000  569.440   49.754  ?   ?    23.728   1.0484      ?      ? 
1 1 1    3   21   27 o   38.124   1.2027  1476.39   91.705   0.0000   0.0000  1476.39   91.705  ?   ?    38.124   1.2027      ?      ? 
1 1 1    3   21   28 o   19.634   1.0599  390.353   41.622   0.0000   0.0000  390.353   41.622  ?   ?    19.634   1.0599      ?      ? 
1 1 1    3   21   29 o   7.2056   0.9763   54.152   13.445   54.618   17.242   53.430   21.474   7.3319   1.1758   7.0793   1.5588 0.2525735 1.952572 
1 1 1    3   21   30 o   21.892   0.6187  483.075   25.767  481.384   31.843  486.282   43.855   21.869   0.7280   21.916   1.0005 -0.4743576E-01 1.237371 
1 1 1    3   21   31 o   9.4719   0.8355   91.693   15.384   92.763   19.656   90.000   24.718   9.5645   1.0275   9.3793   1.3177 0.1851997 1.670957 
1 1 1    3   21   32 o   14.821   0.5549  221.747   16.438  218.187   23.545  225.132   22.959   14.702   0.8007   14.940   0.7684 -0.2376671 1.109766 
1 1 1    3   21   33 o   10.943   0.7962  112.648   16.545  154.194   29.672   93.903   19.930   12.277   1.2085   9.6090   1.0371 2.667520 1.592467 
1 1 1    3   21   34 o   7.0092   1.3274   52.162   17.927   0.0000   0.0000   52.162   17.927  ?   ?    7.0092   1.3274      ?      ? 
1 1 1    3   21   35 o   3.5989   1.0370   1.6678   13.379 -31.1154   24.049   16.361   16.100   2.9748   1.4236   4.2230   1.5081 -1.248134 2.073909 
1 1 1    3   21   36 o   11.059   0.8376  134.218   17.010  102.735   28.341  151.946   21.267   9.9002   1.4313   12.218   0.8703 -2.318142 1.675142 
1 1 1    3   21   37 o   14.404   0.7075  216.536   19.275  200.824   32.401  225.142   23.980   13.928   1.1631   14.880   0.8058 -0.9512653 1.414970 
1 1 1    3   21   38 o   13.210   0.7053  176.779   17.793  190.081   30.451  169.884   21.925   13.528   1.1255   12.892   0.8503 0.6353636 1.410592 
1 1 1    3   21   39 o   10.948   0.6573  123.692   14.279  142.710   20.367  105.308   20.024   11.800   0.8630   10.097   0.9916 1.702796 1.314525 
1 1 1    3   21   40 o   14.993   0.5600  230.062   16.786  237.413   24.019  223.044   23.469   15.228   0.7886   14.757   0.7952 0.4708605 1.119934 
1 1 1    3   21   41 o   16.134   0.5577  267.713   17.891  305.990   25.693  231.679   24.929   17.278   0.7435   14.989   0.8316 2.289487 1.115494 
1 1 1    3   21   42 o   5.0866   1.0225   29.963   10.997   25.352   15.907   34.185   15.220   4.7171   1.4994   5.4560   1.3906 -0.7389088 2.044995 
1 1 1    3   21   43 o   8.4354   0.7287   75.806   12.292   77.190   17.508   74.459   17.263   8.5124   1.0284   8.3583   1.0327 0.1540756 1.457375 
1 1 1    3   21   44 o   7.2145   0.8288   57.287   11.952   59.288   17.254   55.439   16.574   7.3332   1.1764   7.0959   1.1678 0.2372460 1.657640 
1 1 1    3   21   45 o   3.8944   0.9935   15.263   10.710   4.0184   15.423   25.735   14.884   3.1749   1.3602   4.6139   1.4484 -1.439060 1.986974 
1 1 1    3   22    0 o   37.011   0.6281  1407.14   40.253  1443.68   46.799  1303.27   78.915   37.977   0.6162   36.045   1.0947 1.932293 1.256175 
1 1 1    3   22    1 o   23.747   0.5198  580.233   21.709  598.490   25.482  531.912   41.456   24.455   0.5210   23.039   0.8997 1.416491 1.039663 
1 1 1    3   22    2 o   50.111   0.7349  2519.36   64.905  2520.61   75.659  2515.89  126.307   50.168   0.7540   50.054   1.2617 0.1141548 1.469860 
1 1 1    3   22    3 o   4.6459   0.7112   24.795   6.4157   31.799   8.0404   12.520   10.644   5.6352   0.7134   3.6567   1.2304 1.978541 1.422304 
1 1 1    3   22    4 o   36.294   0.6110  1350.90   39.452  1390.05   46.585  1251.62   74.191   37.263   0.6251   35.324   1.0501 1.938839 1.222092 
1 1 1    3   22    5 o   17.243   0.4730  303.379   15.222  314.302   18.644  281.545   26.361   17.721   0.5260   16.764   0.7862 0.9572487 0.9459720 
1 1 1    3   22    6 o   23.325   0.4929  537.153   21.393  524.287   25.737  565.911   38.480   22.886   0.5623   23.764   0.8096 -0.8781872 0.9857298 
1 1 1    3   22    7 o   19.488   0.4776  375.626   17.473  366.929   21.192  394.094   30.881   19.145   0.5535   19.831   0.7786 -0.6855602 0.9552787 
1 1 1    3   22    8 f   23.264   0.4954  525.207   21.442  498.140   25.641  588.149   39.101   22.305   0.5748   24.222   0.8071 -1.916809 0.9908835 
1 1 1    3   22    9 o   27.484   0.5827  756.378   32.029  756.378   32.029   0.0000   0.0000   27.484   0.5827  ?   ?       ?      ? 
1 1 1    3   22   10 o   47.979   0.7476  2307.23   71.737  2307.23   71.737   0.0000   0.0000   47.979   0.7476  ?   ?       ?      ? 
1 1 1    3   22   11 o   41.673   0.6909  1740.21   57.583  1740.21   57.583   0.0000   0.0000   41.673   0.6909  ?   ?       ?      ? 
1 1 1    3   22   12 o   35.149   0.7891  1239.02   55.472  1239.02   55.472   0.0000   0.0000   35.149   0.7891  ?   ?       ?      ? 
1 1 1    3   22   13 o   14.645   0.7010  215.022   20.532  215.022   20.532   0.0000   0.0000   14.645   0.7010  ?   ?       ?      ? 
1 1 1    3   22   14 o   31.418   0.7555  990.249   47.476  990.249   47.476   0.0000   0.0000   31.418   0.7555  ?   ?       ?      ? 
1 1 1    3   22   15 o   26.025   0.6992  679.266   36.395  679.266   36.395   0.0000   0.0000   26.025   0.6992  ?   ?       ?      ? 
1 1 1    3   22   16 o   21.061   0.5907  437.848   23.238  424.638   28.012  466.998   41.613   20.576   0.6807   21.546   0.9657 -0.9699135 1.181447 
1 1 1    3   22   17 o   43.539   0.7498  1888.10   61.197  1848.37   74.178  1972.78  108.288   42.885   0.8649   44.193   1.2252 -1.308327 1.499673 
1 1 1    3   22   18 o   7.5020   0.8081   56.109   11.586   42.016   15.218   75.543   17.871   6.3427   1.2441   8.6613   1.0317 -2.318648 1.616216 
1 1 1    3   22   19 o   4.9881   1.0866   24.760   11.547   23.401   14.392   27.216   19.346   4.7685   1.4103   5.2076   1.6534 -0.4391584 2.173161 
1 1 1    3   22   20 o   12.685   0.6464  148.568   15.618  120.138   18.886  210.070   27.778   10.929   0.8641   14.441   0.9618 -3.512506 1.292897 
1 1 1    3   22   21 o   8.2660   0.6762   68.549   11.101   80.721   16.257   57.918   15.194   8.9535   0.9079   7.5785   1.0024 1.375029 1.352443 
1 1 1    3   22   22 o   21.301   0.5017  456.011   21.319  416.166   30.012  496.596   30.290   20.357   0.7371   22.245   0.6808 -1.887175 1.003442 
1 1 1    3   22   23 o   23.481   0.5041  555.570   23.567  495.233   33.331  615.895   33.328   22.197   0.7508   24.766   0.6729 -2.569315 1.008190 
1 1 1    3   22   24 f   33.964   0.5543  1161.10   37.642  1187.86   53.036  1133.94   53.434   34.362   0.7717   33.567   0.7959 0.7954216 1.108636 
1 1 1    3   22   25 o   26.024   0.5153  681.113   26.818  668.091   37.921  694.143   37.932   25.774   0.7356   26.274   0.7218 -0.5004749 1.030642 
1 1 1    3   22   26 f   43.259   1.2776  1904.86  110.531   0.0000   0.0000  1904.86  110.531  ?   ?    43.259   1.2776      ?      ? 
1 1 1    3   22   27 o   18.927   1.0432  362.644   39.489   0.0000   0.0000  362.644   39.489  ?   ?    18.927   1.0432      ?      ? 
1 1 1    3   22   28 o   21.555   1.0600  470.700   45.694   0.0000   0.0000  470.700   45.694  ?   ?    21.555   1.0600      ?      ? 
1 1 1    3   22   29 o   19.055   0.9951  367.666   37.924   0.0000   0.0000  367.666   37.924  ?   ?    19.055   0.9951      ?      ? 
1 1 1    3   22   30 o   37.497   1.1546  1431.01   86.590   0.0000   0.0000  1431.01   86.590  ?   ?    37.497   1.1546      ?      ? 
1 1 1    3   22   31 o   13.104   1.0852  174.713   28.441   0.0000   0.0000  174.713   28.441  ?   ?    13.104   1.0852      ?      ? 
1 1 1    3   22   32 o   9.3388   0.9431   88.445   17.615   0.0000   0.0000   88.445   17.615  ?   ?    9.3388   0.9431      ?      ? 
1 1 1    3   22   33 o   17.733   0.7478  317.516   26.519   0.0000   0.0000  317.516   26.519  ?   ?    17.733   0.7478      ?      ? 
1 1 1    3   22   34 o   15.451   0.8041  241.759   24.849   0.0000   0.0000  241.759   24.849  ?   ?    15.451   0.8041      ?      ? 
1 1 1    3   22   35 o   23.943   0.7616  581.073   36.469   0.0000   0.0000  581.073   36.469  ?   ?    23.943   0.7616      ?      ? 
1 1 1    3   22   36 o   21.866   0.6374  484.429   26.702  501.327   45.013  475.255   33.167   22.096   1.0186   21.637   0.7665 0.4593849 1.274736 
1 1 1    3   22   37 o   16.419   0.6503  266.608   20.644  315.065   34.903  240.534   25.603   17.489   0.9978   15.349   0.8340 2.140368 1.300502 
1 1 1    3   22   38 o   6.1967   1.0081   42.456   12.280   36.181   17.244   48.911   17.492   5.7037   1.4939   6.6898   1.3539 -0.9860692 2.016112 
1 1 1    3   22   39 f   5.9476   1.0151   39.776   12.088   48.449   16.927   30.751   17.267   6.6478   1.3197   5.2473   1.5428 1.400446 2.030210 
1 1 1    3   22   40 o   12.291   0.6127  156.060   15.059  157.633   21.181  154.453   21.414   12.358   0.8570   12.224   0.8759 0.1337767 1.225368 
1 1 1    3   22   41 o   10.869   0.6563  123.981   14.133  103.776   19.718  145.329   20.268   9.9199   0.9939   11.818   0.8575 -1.897590 1.312686 
1 1 1    3   22   42 o   10.436   0.6717  115.149   13.858   94.773   19.350  136.604   19.855   9.4410   1.0248   11.431   0.8685 -1.989865 1.343314 
1 1 1    3   22   43 f   3.4136   0.9599   5.6821   10.781  -7.5134   15.272   18.792   15.223   2.6934   1.2379   4.1338   1.4675 -1.440429 1.919871 
1 1 1    3   22   44 o   3.2984   0.9574   5.9141   10.464   14.065   15.064  -1.6869   14.547   3.7551   1.4366   2.8417   1.2660 0.9133906 1.914854 
1 1 1    3   23    0 o   35.863   0.6204  1319.51   38.450  1350.33   44.628  1230.74   75.744   36.721   0.6077   35.004   1.0819 1.716915 1.240890 
1 1 1    3   23    1 o   3.5820   0.7170   14.647   5.7380   19.238   6.6772   1.6821   11.220   4.3118   0.8039   2.8523   1.1876 1.459431 1.434099 
1 1 1    3   23    2 o   23.536   0.4997  549.684   21.151  542.997   24.876  567.131   40.180   23.289   0.5341   23.782   0.8448 -0.4923096 0.9994367 
1 1 1    3   23    3 o   42.815   0.6560  1813.66   50.185  1783.16   58.726  1896.24   96.632   42.188   0.6960   43.441   1.1122 -1.253662 1.312042 
1 1 1    3   23    4 o   57.147   0.8178  3298.14   82.341  3315.36   96.099  3250.57  159.706   57.500   0.8356   56.793   1.4060 0.7071609 1.635610 
1 1 1    3   23    5 f   6.8140   0.7109   46.525   9.6882   46.525   9.6882   0.0000   0.0000   6.8140   0.7109  ?   ?       ?      ? 
1 1 1    3   23    6 o   17.036   0.5405  290.566   18.415  290.566   18.415   0.0000   0.0000   17.036   0.5405  ?   ?       ?      ? 
1 1 1    3   23    7 o   8.4944   0.6580   72.287   11.179   72.287   11.179   0.0000   0.0000   8.4944   0.6580  ?   ?       ?      ? 
1 1 1    3   23    8 o   15.336   0.5486  235.495   16.826  235.495   16.826   0.0000   0.0000   15.336   0.5486  ?   ?       ?      ? 
1 1 1    3   23    9 o   13.649   0.5641  186.581   15.398  186.581   15.398   0.0000   0.0000   13.649   0.5641  ?   ?       ?      ? 
1 1 1    3   23   10 o   15.453   0.5533  239.154   17.099  239.154   17.099   0.0000   0.0000   15.453   0.5533  ?   ?       ?      ? 
1 1 1    3   23   11 o   19.505   0.5508  381.090   21.489  381.090   21.489   0.0000   0.0000   19.505   0.5508  ?   ?       ?      ? 
1 1 1    3   23   12 o   27.207   0.6080  748.891   31.594  762.511   39.432  724.473   52.798   27.573   0.7151   26.841   0.9835 0.7318726 1.216001 
1 1 1    3   23   13 o   8.4017   0.6543   69.979   10.782   66.268   13.790   75.814   17.292   8.1226   0.8489   8.6808   0.9960 -0.5581808 1.308664 
1 1 1    3   23   14 o   41.246   0.7243  1693.76   56.684  1653.75   69.505  1773.21   97.951   40.569   0.8566   41.923   1.1682 -1.353966 1.448630 
1 1 1    3   23   15 o   24.911   0.5789  601.245   27.398  557.208   33.314  693.275   48.159   23.566   0.7068   26.256   0.9171 -2.690203 1.157898 
1 1 1    3   23   16 o   24.716   0.5911  596.408   27.585  563.982   33.434  665.540   48.818   23.710   0.7051   25.722   0.9489 -2.012487 1.182212 
1 1 1    3   23   17 o   8.3861   0.9351   73.937   14.867   55.262   21.349   91.517   20.714   7.2446   1.5218   9.5276   1.0871 -2.282968 1.870216 
1 1 1    3   23   18 o   24.444   0.6021  586.278   27.939  556.746   34.082  646.780   48.783   23.547   0.7237   25.341   0.9625 -1.793097 1.204254 
1 1 1    3   23   19 o   16.759   0.6008  279.432   19.230  272.245   23.744  293.134   32.784   16.464   0.7211   17.055   0.9611 -0.5910645 1.201554 
1 1 1    3   23   20 o   24.805   0.6245  612.907   29.031  601.753   35.203  636.618   51.327   24.481   0.7190   25.129   1.0213 -0.6478806 1.248961 
1 1 1    3   23   21 o   35.583   0.5600  1273.37   39.768  1166.90   55.807  1383.20   56.684   34.064   0.8191   37.101   0.7639 -3.036533 1.120073 
1 1 1    3   23   22 o   9.7625   0.6239   97.152   12.040   84.736   17.610  108.048   16.497   9.1631   0.9609   10.362   0.7961 -1.198799 1.247837 
1 1 1    3   23   23 o   14.718   0.5302  218.580   15.555  202.792   22.329  233.465   21.681   14.195   0.7865   15.240   0.7113 -1.044562 1.060435 
1 1 1    3   23   24 o   16.661   0.5187  279.212   17.233  308.075   24.685  251.771   24.069   17.505   0.7051   15.818   0.7608 1.687203 1.037316 
1 1 1    3   23   25 o   30.008   0.5313  906.110   31.885  895.235   45.050  917.027   45.136   29.826   0.7552   30.189   0.7475 -0.3627472 1.062620 
1 1 1    3   23   26 o   8.0704   0.9511   72.596   13.802   84.525   17.402   52.368   22.662   9.1466   0.9513   6.9942   1.6472 2.152349 1.902192 
1 1 1    3   23   27 o   10.369   0.7387  104.081   14.853   90.529   18.452  129.027   25.035   9.4616   0.9751   11.277   1.1100 -1.815453 1.477468 
1 1 1    3   23   28 o   8.3211   0.9394   74.707   14.396   82.647   18.312   61.863   23.291   9.0309   1.0139   7.6112   1.5817 1.419701 1.878752 
1 1 1    3   23   29 o   9.0585   1.0206   83.207   18.491   83.207   18.491   0.0000   0.0000   9.0585   1.0206  ?   ?       ?      ? 
1 1 1    3   23   30 o   23.841   0.6196  572.237   28.174  565.869   34.861  584.232   47.842   23.691   0.7357   23.991   0.9971 -0.2999153 1.239136 
1 1 1    3   23   31 o   3.0608   0.9267  -9.9949   11.832   10.654   15.977 -35.0673   17.606   3.8423   1.4773   2.2793   1.1193 1.562960 1.853429 
1 1 1    3   23   32 o   4.8425   1.0312   26.222   12.542  -7.4353   24.246   38.518   14.654   3.6678   1.6342   6.0172   1.2582 -2.349405 2.062415 
1 1 1    3   23   33 o   4.2894   1.1555   7.4439   12.790   30.451   25.162  -0.5718   14.852   5.4962   1.8912   3.0827   1.3280 2.413514 2.310935 
1 1 1    3   23   34 o   3.8089   1.4693   10.754   15.846   0.0000   0.0000   10.754   15.846  ?   ?    3.8089   1.4693      ?      ? 
1 1 1    3   23   35 o   20.202   0.7576  414.187   30.609   0.0000   0.0000  414.187   30.609  ?   ?    20.202   0.7576      ?      ? 
1 1 1    3   23   36 o   26.592   0.7670  719.641   40.791   0.0000   0.0000  719.641   40.791  ?   ?    26.592   0.7670      ?      ? 
1 1 1    3   23   37 o   8.6785   1.0546   78.077   18.305   0.0000   0.0000   78.077   18.305  ?   ?    8.6785   1.0546      ?      ? 
1 1 1    3   23   38 o   9.0443   1.0301   85.029   18.633   0.0000   0.0000   85.029   18.633  ?   ?    9.0443   1.0301      ?      ? 
1 1 1    3   23   39 o   18.893   0.7656  365.975   28.928   0.0000   0.0000  365.975   28.928  ?   ?    18.893   0.7656      ?      ? 
1 1 1    3   23   40 o   13.312   0.8343  183.888   22.212   0.0000   0.0000  183.888   22.212  ?   ?    13.312   0.8343      ?      ? 
1 1 1    3   23   41 o   9.1326   1.0127   88.484   18.496   0.0000   0.0000   88.484   18.496  ?   ?    9.1326   1.0127      ?      ? 
1 1 1    3   23   42 o   8.4625   1.0703   77.327   18.114   0.0000   0.0000   77.327   18.114  ?   ?    8.4625   1.0703      ?      ? 
1 1 1    3   23   43 o   4.3886   1.4976   22.549   15.769   0.0000   0.0000   22.549   15.769  ?   ?    4.3886   1.4976      ?      ? 
1 1 1    3   23   44 o   4.5547   1.1289   22.027   12.664   39.894   21.305   12.265   15.748   5.4786   1.7346   3.6307   1.4454 1.847894 2.257864 
1 1 1    3   24    0 o   25.934   0.5317  673.439   27.581  673.439   27.581   0.0000   0.0000   25.934   0.5317  ?   ?       ?      ? 
1 1 1    3   24    1 o   15.136   0.4930  229.344   14.924  229.344   14.924   0.0000   0.0000   15.136   0.4930  ?   ?       ?      ? 
1 1 1    3   24    2 o   26.054   0.5421  679.711   28.250  679.711   28.250   0.0000   0.0000   26.054   0.5421  ?   ?       ?      ? 
1 1 1    3   24    3 o   29.983   0.5818  900.435   34.887  900.435   34.887   0.0000   0.0000   29.983   0.5818  ?   ?       ?      ? 
1 1 1    3   24    4 o   31.713   0.5966  1007.44   37.842  1007.44   37.842   0.0000   0.0000   31.713   0.5966  ?   ?       ?      ? 
1 1 1    3   24    5 o   24.240   0.5576  588.517   27.032  588.517   27.032   0.0000   0.0000   24.240   0.5576  ?   ?       ?      ? 
1 1 1    3   24    6 o   49.944   0.7632  2502.00   76.234  2502.00   76.234   0.0000   0.0000   49.944   0.7632  ?   ?       ?      ? 
1 1 1    3   24    7 o   26.570   0.5707  707.207   30.325  707.207   30.325   0.0000   0.0000   26.570   0.5707  ?   ?       ?      ? 
1 1 1    3   24    8 o   10.745   0.4850  115.555   10.073  114.929   12.692  116.622   16.559   10.710   0.5925   10.781   0.7680 -0.7128620E-01 0.9699878 
1 1 1    3   24    9 o   33.039   0.5740  1088.06   34.399  1077.52   40.719  1114.35   64.287   32.788   0.6209   33.290   0.9656 -0.5021362 1.147984 
1 1 1    3   24   10 o   34.435   0.6000  1191.05   37.021  1191.07   43.576  1190.99   70.182   34.469   0.6321   34.400   1.0201 0.6910324E-01 1.200052 
1 1 1    3   24   11 o   20.515   0.4962  410.019   18.741  392.234   22.259  453.335   34.737   19.785   0.5625   21.246   0.8175 -1.461023 0.9923558 
1 1 1    3   24   12 o   32.486   0.6195  1030.52   39.041  945.406   48.735  1182.97   65.226   30.682   0.7942   34.290   0.9511 -3.607700 1.239071 
1 1 1    3   24   13 o   24.792   0.5859  617.790   27.906  618.712   34.930  616.163   46.400   24.833   0.7033   24.751   0.9373 0.8258247E-01 1.171846 
1 1 1    3   24   14 o   17.399   0.5790  305.523   19.283  309.209   24.089  298.949   32.172   17.557   0.6860   17.240   0.9330 0.3165188 1.158097 
1 1 1    3   24   15 f   27.537   0.6061  752.287   31.440  733.232   38.247  791.994   55.210   27.030   0.7075   28.045   0.9843 -1.015312 1.212205 
1 1 1    3   24   16 o   20.971   0.5706  430.571   22.659  408.150   27.562  477.324   39.800   20.165   0.6834   21.776   0.9139 -1.610291 1.141123 
1 1 1    3   24   17 o   37.838   0.8092  1448.11   61.200  1465.94   85.352  1429.25   87.800   38.087   1.1205   37.590   1.1679 0.4966927 1.618470 
1 1 1    3   24   18 o   43.647   0.7580  1910.32   62.122  1887.90   75.592  1956.96  109.034   43.321   0.8725   43.973   1.2398 -0.6524429 1.515989 
1 1 1    3   24   19 f   20.666   0.5844  410.405   23.086  369.551   28.172  493.917   40.279   19.182   0.7344   22.150   0.9092 -2.968113 1.168762 
1 1 1    3   24   20 o   17.005   0.4949  290.444   16.822  293.450   24.283  287.671   23.327   17.088   0.7105   16.922   0.6893 0.1666317 0.9898956 
1 1 1    3   24   21 o   15.037   0.5106  228.090   15.301  210.408   21.940  244.833   21.349   14.463   0.7585   15.610   0.6838 -1.146868 1.021232 
1 1 1    3   24   22 o   30.228   0.5300  919.937   31.972  845.312   44.992  996.064   45.442   28.982   0.7762   31.473   0.7219 -2.491833 1.060030 
1 1 1    3   24   23 o   32.614   0.5447  1070.45   35.529  1050.66   49.947  1090.72   50.550   32.308   0.7730   32.920   0.7678 -0.6115685 1.089491 
1 1 1    3   24   24 o   12.221   0.5667  150.174   13.838  158.503   20.035  142.577   19.136   12.545   0.7985   11.897   0.8042 0.6475105 1.133333 
1 1 1    3   24   25 o   33.170   0.5525  1108.04   36.649  1108.86   51.532  1107.21   52.131   33.184   0.7765   33.156   0.7861 0.2759171E-01 1.104950 
1 1 1    3   24   26 o   11.759   0.5859  141.307   13.562  126.068   20.369  153.442   18.177   11.171   0.9117   12.346   0.7361 -1.174947 1.171762 
1 1 1    3   24   27 o   12.086   0.6844  140.388   16.102  115.198   20.168  184.682   26.743   10.670   0.9451   13.502   0.9903 -2.832310 1.368900 
1 1 1    3   24   28 o   11.488   0.7441  134.687   16.363  136.469   20.464  131.529   27.248   11.620   0.8806   11.356   1.1997 0.2636156 1.488184 
1 1 1    3   24   29 o   14.073   0.6921  202.059   18.406  204.360   22.679  197.618   31.505   14.226   0.7971   13.921   1.1316 0.3051853 1.384153 
1 1 1    3   24   30 o   16.693   0.6267  279.210   20.257  270.555   25.449  294.175   33.464   16.368   0.7774   17.018   0.9832 -0.6497765 1.253424 
1 1 1    3   24   31 o   15.351   0.6349  230.314   18.996  202.633   23.830  278.565   31.462   14.145   0.8423   16.557   0.9501 -2.411541 1.269760 
1 1 1    3   24   32 o   22.217   0.7435  507.011   32.873  471.087   47.727  539.438   45.344   21.435   1.1133   22.999   0.9858 -1.563770 1.487031 
1 1 1    3   24   33 o   21.289   0.6561  464.582   25.900  456.810   45.997  468.191   31.341   21.076   1.0912   21.502   0.7288 -0.4257908 1.312194 
1 1 1    3   24   34 o   18.209   0.6707  335.214   22.579  350.393   40.922  328.570   27.073   18.425   1.1105   17.994   0.7523 0.4304962 1.341339 
1 1 1    3   24   35 o   7.1817   0.9852   48.438   13.328   85.379   23.821   31.603   16.081   9.0041   1.3228   5.3592   1.4604 3.644901 1.970448 
1 1 1    3   24   36 o   8.1429   0.9166   64.803   14.043   86.062   25.663   55.716   16.778   8.9789   1.4291   7.3069   1.1481 1.672063 1.833156 
1 1 1    3   24   37 o   13.316   0.5847  181.854   15.559  191.058   22.094  172.798   21.915   13.657   0.8089   12.974   0.8446 0.6829109 1.169438 
1 1 1    3   24   38 o   14.081   0.5747  204.039   16.169  195.235   22.963  212.697   22.771   13.769   0.8339   14.392   0.7911 -0.6234341 1.149428 
1 1 1    3   24   39 o   3.2029   0.9312   1.7633   10.435 -10.7442   14.850   13.965   14.667   2.5699   1.1950   3.8360   1.4285 -1.266089 1.862414 
1 1 1    3   24   40 o   8.4833   0.7507   77.070   12.660   85.111   17.757   68.758   18.054   8.9699   0.9898   7.9968   1.1288 0.9731116 1.501345 
1 1 1    3   24   41 o   7.6950   0.9895   62.104   14.287   89.471   25.333   49.342   17.300   8.8612   1.4294   6.5287   1.3687 2.332546 1.979038 
1 1 1    3   24   42 o   5.7703   1.4473   40.032   16.673   0.0000   0.0000   40.032   16.673  ?   ?    5.7703   1.4473      ?      ? 
1 1 1    3   24   43 o   3.3294   1.3688   8.1653   14.648   0.0000   0.0000   8.1653   14.648  ?   ?    3.3294   1.3688      ?      ? 
1 1 1    3   25    0 o   21.703   0.5077  471.743   22.039  471.743   22.039   0.0000   0.0000   21.703   0.5077  ?   ?       ?      ? 
1 1 1    3   25    1 o   24.994   0.5311  625.745   26.548  625.745   26.548   0.0000   0.0000   24.994   0.5311  ?   ?       ?      ? 
1 1 1    3   25    2 o   47.772   0.7279  2289.21   69.548  2289.21   69.548   0.0000   0.0000   47.772   0.7279  ?   ?       ?      ? 
1 1 1    3   25    3 o   27.713   0.5245  748.988   26.231  722.163   30.758  820.521   50.228   26.847   0.5728   28.579   0.8787 -1.732376 1.048972 
1 1 1    3   25    4 o   21.849   0.4940  474.991   19.595  469.825   23.202  487.844   36.595   21.657   0.5357   22.041   0.8301 -0.3846798 0.9879625 
1 1 1    3   25    5 f   36.215   0.6152  1335.79   39.651  1358.30   46.685  1277.51   75.117   36.809   0.6341   35.620   1.0544 1.189266 1.230417 
1 1 1    3   25    6 o   11.019   0.4775  119.522   10.085  114.269   12.456  129.518   17.183   10.678   0.5833   11.360   0.7563 -0.6818247 0.9550596 
1 1 1    3   25    7 o   10.171   0.4905  104.242   9.5575  105.408   11.948  102.171   15.926   10.255   0.5825   10.087   0.7894 0.1680813 0.9810735 
1 1 1    3   25    8 o   27.170   0.5143  723.039   25.984  694.363   31.135  788.843   47.165   26.320   0.5915   28.020   0.8416 -1.699919 1.028681 
1 1 1    3   25    9 o   34.627   0.5878  1200.92   36.883  1195.93   43.689  1213.28   68.807   34.536   0.6325   34.718   0.9909 -0.1818810 1.175609 
1 1 1    3   25   10 o   58.773   0.8294  3450.13   86.425  3409.48  100.820  3562.76  167.834   58.247   0.8654   59.299   1.4151 -1.051968 1.658804 
1 1 1    3   25   11 o   16.993   0.4896  287.678   15.464  284.305   18.640  295.127   27.699   16.844   0.5533   17.142   0.8079 -0.2978821 0.9792339 
1 1 1    3   25   12 o   16.974   0.5308  281.845   17.755  247.501   22.839  334.309   28.227   15.703   0.7272   18.246   0.7735 -2.542736 1.061698 
1 1 1    3   25   13 o   21.728   0.5474  459.752   23.213  412.645   29.228  540.232   38.203   20.273   0.7209   23.182   0.8240 -2.909273 1.094776 
1 1 1    3   25   14 o   19.577   0.5560  385.353   20.814  385.678   25.900  384.759   34.972   19.603   0.6606   19.550   0.8944 0.5275536E-01 1.111919 
1 1 1    3   25   15 o   26.588   0.6109  718.360   30.437  732.029   37.252  690.910   52.791   27.003   0.6898   26.174   1.0084 0.8280964 1.221793 
1 1 1    3   25   16 o   14.976   0.6809  226.527   20.332  209.896   29.070  242.452   28.447   14.431   1.0072   15.521   0.9164 -1.089292 1.361720 
1 1 1    3   25   17 f   33.771   0.6350  1100.19   41.049  994.969   50.199  1312.53   71.313   31.460   0.7978   36.082   0.9882 -4.622372 1.270079 
1 1 1    3   25   18 o   13.552   0.6079  178.512   16.031  158.984   20.063  212.988   26.658   12.570   0.7981   14.534   0.9171 -1.964628 1.215717 
1 1 1    3   25   19 o   31.630   0.5335  1006.83   33.712  948.088   47.559  1066.15   47.795   30.698   0.7746   32.563   0.7339 -1.865376 1.067065 
1 1 1    3   25   20 o   9.4233   0.6169   91.349   11.372   77.593   17.102  102.253   15.226   8.7648   0.9756   10.082   0.7551 -1.316989 1.233702 
1 1 1    3   25   21 o   16.542   0.4988  276.175   16.432  260.213   23.906  290.471   22.624   16.083   0.7432   17.002   0.6653 -0.9195194 0.9975263 
1 1 1    3   25   22 o   22.601   0.5023  514.172   22.683  495.768   32.381  531.906   31.786   22.200   0.7293   23.002   0.6909 -0.8018341 1.004621 
1 1 1    3   25   23 o   31.623   0.5392  1007.16   34.055  943.245   47.970  1072.11   48.353   30.605   0.7837   32.641   0.7407 -2.035915 1.078339 
1 1 1    3   25   24 o   20.383   0.5088  417.833   20.730  437.739   29.615  398.711   29.026   20.860   0.7098   19.905   0.7291 0.9548721 1.017593 
1 1 1    3   25   25 o   4.4675   0.9263   16.730   10.104   36.722   15.297   1.2598   13.457   5.8806   1.3316   3.0544   1.2880 2.826177 1.852622 
1 1 1    3   25   26 o   24.722   0.5161  616.139   25.476  575.895   36.012  656.453   36.044   23.908   0.7532   25.537   0.7057 -1.629116 1.032130 
1 1 1    3   25   27 o   11.562   0.7667  136.139   16.747  136.508   20.583  135.417   28.804   11.617   0.8859   11.506   1.2517 0.1112661 1.533468 
1 1 1    3   25   28 o   4.3477   1.1179   15.919   12.418   12.688   16.073   20.702   19.557   3.9846   1.4931   4.7108   1.6643 -0.7262564 2.235891 
1 1 1    3   25   29 o   13.472   0.7269  192.940   18.153  210.272   22.504  160.652   30.716   14.427   0.7799   12.517   1.2269 1.909816 1.453844 
1 1 1    3   25   30 o   7.4981   0.9428   57.386   13.670   46.076   17.869   73.344   21.225   6.5538   1.4055   8.4425   1.2570 -1.888686 1.885594 
1 1 1    3   25   31 o   7.8948   0.9351   65.714   14.154   66.403   18.458   64.730   22.052   8.0362   1.1484   7.7534   1.4760 0.2828069 1.870128 
1 1 1    3   25   32 o   11.961   0.8755  153.634   20.136  119.034   30.445  180.539   26.846   10.649   1.4294   13.273   1.0113 -2.623421 1.751037 
1 1 1    3   25   33 o   11.926   0.7569  147.640   16.372  143.883   30.100  149.218   19.511   11.741   1.2818   12.111   0.8055 -0.3700676 1.513840 
1 1 1    3   25   34 o   5.2425   1.1524   29.236   12.513   30.729   23.519   28.646   14.777   5.3712   1.8289   5.1138   1.4027 0.2574873 2.304885 
1 1 1    3   25   35 o   4.9597   1.1493   25.273   12.279   29.304   22.837   23.633   14.563   5.2458   1.8019   4.6737   1.4271 0.5720625 2.298579 
1 1 1    3   25   36 o   11.012   0.7364  121.778   15.416  140.662   27.010  112.655   18.774   11.568   1.1675   10.457   0.8977 1.110868 1.472728 
1 1 1    3   25   37 o   7.6094   0.7916   60.835   11.977   62.910   18.046   59.201   16.012   7.7066   1.1708   7.5121   1.0658 0.1945400 1.583245 
1 1 1    3   25   38 o   11.448   0.6055  136.718   13.811  127.489   19.919  145.263   19.167   11.052   0.9012   11.845   0.8091 -0.7935524 1.211076 
1 1 1    3   25   39 o   5.0525   1.0142   29.019   10.680   34.391   16.303   24.981   14.135   5.4305   1.4666   4.6745   1.4012 0.7560244 2.028377 
1 1 1    3   25   40 o   6.1136   0.9698   43.248   11.538   45.622   17.047   41.242   15.673   6.2562   1.3977   5.9710   1.3448 0.2851563 1.939546 
1 1 1    3   25   41 o   11.268   0.6331  135.755   14.096  158.366   19.911  113.035   19.959   12.275   0.8110   10.262   0.9725 2.013066 1.266283 
1 1 1    3   25   42 o   10.462   0.6539  117.886   13.678  114.008   19.112  121.958   19.584   10.282   0.9293   10.642   0.9201 -0.3601294 1.307752 
1 1 1    3   26    0 o   12.811   0.4984  163.468   10.950  162.332   12.564  167.055   22.329   12.731   0.4935   12.892   0.8660 -0.1619349 0.9967017 
1 1 1    3   26    1 o   35.058   0.5754  1191.61   35.755  1144.93   41.434  1327.75   70.758   33.794   0.6130   36.322   0.9740 -2.528454 1.150884 
1 1 1    3   26    2 o   39.816   0.6472  1601.20   44.961  1608.60   52.192  1579.92   88.534   40.050   0.6516   39.582   1.1184 0.4680443 1.294322 
1 1 1    3   26    3 o   19.152   0.4818  360.301   16.615  350.801   19.495  385.525   31.766   18.713   0.5209   19.592   0.8107 -0.8790321 0.9636107 
1 1 1    3   26    4 f   18.459   0.4851  340.660   16.217  339.139   19.198  344.448   30.300   18.399   0.5217   18.518   0.8181 -0.1191635 0.9702888 
1 1 1    3   26    5 o   30.401   0.5501  913.193   30.245  894.114   35.635  962.349   57.198   29.867   0.5966   30.935   0.9245 -1.068155 1.100260 
1 1 1    3   26    6 o   17.415   0.4902  310.600   15.625  320.680   18.818  288.229   28.035   17.891   0.5259   16.939   0.8275 0.9521008 0.9804924 
1 1 1    3   26    7 o   57.637   0.8162  3330.73   83.492  3306.21   97.559  3397.83  161.403   57.360   0.8504   57.914   1.3935 -0.5536118 1.632471 
1 1 1    3   26    8 o   31.196   0.5637  985.086   31.897  995.779   37.953  959.368   58.859   31.516   0.6021   30.875   0.9532 0.6405830 1.127439 
1 1 1    3   26    9 o   11.978   0.4608  142.225   10.673  137.542   13.370  150.448   17.720   11.714   0.5707   12.242   0.7237 -0.5282040 0.9216852 
1 1 1    3   26   10 o   9.6735   0.5018   95.317   9.3627   99.544   11.922   88.513   15.124   9.9630   0.5983   9.3840   0.8058 0.5790586 1.003652 
1 1 1    3   26   11 f   6.1701   0.6576   39.000   7.8694   33.430   11.068   44.695   11.191   5.6744   1.0124   6.6658   0.8394 -0.9914012 1.315140 
1 1 1    3   26   12 o   13.793   0.5229  186.970   14.248  153.426   18.739  232.934   21.936   12.357   0.7582   15.229   0.7202 -2.872321 1.045751 
1 1 1    3   26   13 o   12.198   0.5474  149.897   13.123  151.771   17.103  147.214   20.464   12.296   0.6954   12.099   0.8457 0.1969061 1.094888 
1 1 1    3   26   14 o   31.178   0.6244  980.401   36.877  985.386   45.450  970.796   63.090   31.325   0.7254   31.031   1.0166 0.2949142 1.248885 
1 1 1    3   26   15 o   29.507   0.7174  879.697   42.222  961.716   60.073  799.627   59.355   30.879   0.9727   28.136   1.0548 2.743301 1.434858 
1 1 1    3   26   16 f   7.9775   0.8944   64.063   13.484   92.071   20.749   43.588   17.741   9.5388   1.0876   6.4162   1.4201 3.122601 1.788716 
1 1 1    3   26   17 o   2.6248   0.8183  -6.8887   8.8945   3.2237   12.588 -16.9715   12.570   3.0872   1.2690   2.1623   1.0333 0.9248929 1.636502 
1 1 1    3   26   18 o   10.677   0.5525  115.901   11.611  107.412   17.705  122.307   15.379   10.324   0.8575   11.031   0.6971 -0.7070608 1.105088 
1 1 1    3   26   19 o   28.733   0.5167  832.278   29.606  763.711   42.020  899.873   41.721   27.548   0.7627   29.918   0.6972 -2.370621 1.033353 
1 1 1    3   26   20 o   12.499   0.5419  160.461   13.268  131.829   19.565  184.841   18.054   11.435   0.8555   13.562   0.6656 -2.127019 1.083879 
1 1 1    3   26   21 o   7.5164   0.7431   56.550   10.583   78.777   16.273   40.259   13.932   8.8329   0.9212   6.1998   1.1664 2.633111 1.486282 
1 1 1    3   26   22 o   8.3189   0.6739   72.217   10.755   60.406   16.978   80.133   13.899   7.7177   1.0999   8.9201   0.7791 -1.202408 1.347894 
1 1 1    3   26   23 o   4.0590   0.9074   16.663   8.9705   3.8977   14.736   24.179   11.307   3.3355   1.3723   4.7825   1.1875 -1.446980 1.814808 
1 1 1    3   26   24 o   12.884   0.5542  167.857   14.227  160.272   20.742  174.596   19.551   12.603   0.8229   13.165   0.7425 -0.5620403 1.108371 
1 1 1    3   26   25 o   15.801   0.5325  253.217   16.718  230.839   24.314  273.283   23.024   15.126   0.8037   16.476   0.6987 -1.349732 1.064988 
1 1 1    3   26   26 o   11.431   0.5946  132.231   13.556  130.133   19.831  134.071   18.572   11.341   0.8743   11.522   0.8060 -0.1803808 1.189117 
1 1 1    3   26   27 o   15.129   0.5410  231.468   16.337  221.422   23.506  240.856   22.722   14.806   0.7938   15.453   0.7352 -0.6470814 1.081979 
1 1 1    3   26   28 o   14.203   0.7083  202.027   18.824  196.284   22.750  214.492   33.519   13.929   0.8166   14.477   1.1576 -0.5478506 1.416693 
1 1 1    3   26   29 o   16.128   0.6695  261.943   20.376  256.685   24.876  272.662   35.520   15.929   0.7809   16.328   1.0877 -0.3997030 1.338957 
1 1 1    3   26   30 o   9.0489   0.8171   82.368   14.408   76.093   18.148   93.068   23.697   8.6161   1.0531   9.4818   1.2496 -0.8656273 1.634183 
1 1 1    3   26   31 o   7.1888   1.1517   55.071   16.152   73.852   25.156   41.899   21.068   8.2219   1.5873   6.1558   1.6692 2.066068 2.303414 
1 1 1    3   26   32 o   18.980   0.7406  372.336   27.963  356.611   41.180  385.792   38.091   18.573   1.1086   19.386   0.9824 -0.8130589 1.481270 
1 1 1    3   26   33 o   4.3542   1.1209   17.879   11.866   14.445   22.905   19.138   13.873   4.4182   1.7481   4.2903   1.4035 0.1278977 2.241839 
1 1 1    3   26   34 o   6.2125   1.0854   42.018   12.445   45.423   23.429   40.679   14.689   6.3033   1.7802   6.1218   1.2422 0.1815162 2.170733 
1 1 1    3   26   35 o   8.5086   0.8459   74.006   13.526   83.433   24.125   69.684   16.334   8.8239   1.3671   8.1933   0.9968 0.6305933 1.691869 
1 1 1    3   26   36 o   16.158   0.6504  272.532   19.712  265.425   34.105  276.097   24.156   15.894   1.0729   16.421   0.7355 -0.5279617 1.300810 
1 1 1    3   26   37 o   5.4599   0.9748   33.267   10.879   46.023   16.285   22.987   14.619   6.3938   1.3173   4.5260   1.4373 1.867766 1.949631 
1 1 1    3   26   38 o   6.2546   0.9064   44.411   11.047   37.446   16.538   50.023   14.844   5.6713   1.4518   6.8380   1.0854 -1.166688 1.812714 
1 1 1    3   26   39 o   4.5765   0.9916   24.440   10.301   16.562   15.295   30.980   13.936   3.9888   1.4636   5.1642   1.3383 -1.175397 1.983224 
1 1 1    3   26   40 f   6.3246   0.9065   48.683   11.132   29.645   16.743   63.770   14.904   4.9385   1.5339   7.7108   0.9665 -2.772310 1.812958 
1 1 1    3   26   41 o   7.2884   0.7997   58.815   11.611   65.302   17.338   53.540   15.635   7.6482   1.1335   6.9286   1.1283 0.7196493 1.599351 
1 1 1    3   27    0 o   8.0325   0.5979   68.420   7.8575   71.356   8.9613   58.656   16.342   8.4385   0.5310   7.6265   1.0714 0.8119822 1.195765 
1 1 1    3   27    1 o   36.488   0.6107  1326.76   38.901  1314.31   45.012  1363.48   77.324   36.201   0.6217   36.775   1.0513 -0.5732536 1.221385 
1 1 1    3   27    2 o   20.657   0.5093  432.910   18.304  437.720   21.249  419.076   36.035   20.901   0.5083   20.412   0.8827 0.4898720 1.018609 
1 1 1    3   27    3 o   6.0358   0.6412   38.434   6.6674   39.987   7.9007   34.591   12.427   6.3141   0.6256   5.7576   1.1195 0.5564647 1.282494 
1 1 1    3   27    4 o   20.780   0.4820  418.932   18.200  400.159   21.402  467.960   34.587   19.982   0.5356   21.578   0.8014 -1.596569 0.9639097 
1 1 1    3   27    5 o   15.258   0.4912  238.001   13.591  244.222   16.235  223.430   24.847   15.611   0.5200   14.906   0.8335 0.7047558 0.9823770 
1 1 1    3   27    6 o   37.080   0.6215  1389.69   40.991  1396.86   48.105  1370.69   78.326   37.310   0.6447   36.850   1.0628 0.4600677 1.243001 
1 1 1    3   27    7 o   53.581   0.7890  2920.33   74.467  2942.40   86.980  2859.76  144.111   54.097   0.8039   53.066   1.3579 1.030830 1.577993 
1 1 1    3   27    8 o   33.720   0.5918  1161.50   35.796  1185.05   42.391  1102.97   66.826   34.370   0.6167   33.071   1.0103 1.299355 1.183680 
1 1 1    3   27    9 o   28.686   0.5382  820.100   28.324  810.380   33.786  843.088   51.958   28.427   0.5943   28.944   0.8976 -0.5163288 1.076465 
1 1 1    3   27   10 o   12.961   0.4741  169.837   11.717  172.893   14.594  164.295   19.652   13.133   0.5556   12.789   0.7683 0.3446369 0.9481808 
1 1 1    3   27   11 o   23.346   0.5452  549.753   24.956  558.667   32.397  536.742   39.139   23.591   0.6866   23.100   0.8472 0.4906559 1.090485 
1 1 1    3   27   12 o   3.8781   0.7614   15.580   6.3939   9.2225   9.2260   21.456   8.8693   3.2326   1.1430   4.5237   1.0063 -1.291126 1.522833 
1 1 1    3   27   13 o   5.1985   0.7729   28.471   7.7763   30.835   10.785   25.911   11.223   5.4370   1.0295   4.9600   1.1532 0.4769573 1.545869 
1 1 1    3   27   14 o   19.938   0.6378  400.788   25.356  401.255   37.342  400.388   34.539   19.943   0.9362   19.934   0.8663 0.8916855E-02 1.275556 
1 1 1    3   27   15 o   3.4727   0.9732   6.1871   9.2176   10.328   17.347   4.5579   10.881   3.9482   1.5333   2.9971   1.1987 0.9510126 1.946311 
1 1 1    3   27   16 o   32.335   0.7373  1057.80   47.681  1055.55   67.625  1060.02   67.238   32.299   1.0469   32.370   1.0386 -0.7131577E-01 1.474636 
1 1 1    3   27   17 o   12.883   0.5051  165.904   12.915  174.641   19.703  159.323   17.101   13.175   0.7478   12.590   0.6791 0.5842953 1.010114 
1 1 1    3   27   18 o   9.7624   0.5726   97.216   10.941   89.434   16.934  102.792   14.335   9.4145   0.8994   10.110   0.7089 -0.6957960 1.145183 
1 1 1    3   27   19 o   10.604   0.5571  111.638   11.729  130.275   17.819   97.389   15.581   11.374   0.7833   9.8333   0.7922 1.540643 1.114113 
1 1 1    3   27   20 o   21.263   0.4952  453.889   21.014  496.804   30.371  414.478   29.105   22.228   0.6832   20.298   0.7169 1.930685 0.9903150 
1 1 1    3   27   21 o   15.368   0.5087  237.656   15.597  237.898   22.856  237.446   21.338   15.371   0.7435   15.364   0.6944 0.7949829E-02 1.017321 
1 1 1    3   27   22 o   9.6412   0.6112   92.725   11.709  108.293   17.645   80.476   15.651   10.357   0.8518   8.9256   0.8768 1.431229 1.222435 
1 1 1    3   27   23 o   17.675   0.5029  316.017   17.690  293.929   25.725  335.832   24.366   17.079   0.7531   18.271   0.6668 -1.191910 1.005878 
1 1 1    3   27   24 f   15.349   0.5212  239.768   15.838  215.643   23.327  260.401   21.572   14.615   0.7980   16.083   0.6707 -1.467634 1.042415 
1 1 1    3   27   25 o   21.955   0.5083  487.017   22.270  457.565   31.849  515.193   31.151   21.297   0.7477   22.614   0.6888 -1.316320 1.016607 
1 1 1    3   27   26 o   23.264   0.5155  547.315   23.927  512.913   34.227  580.197   33.462   22.538   0.7593   23.989   0.6974 -1.450798 1.030992 
1 1 1    3   27   27 o   15.080   0.5399  231.412   16.166  206.354   23.339  254.523   22.414   14.278   0.8173   15.882   0.7056 -1.603494 1.079769 
1 1 1    3   27   28 o   12.483   0.7471  160.602   17.386  162.815   21.172  156.018   30.468   12.669   0.8356   12.297   1.2388 0.3716803 1.494297 
1 1 1    3   27   29 o   6.3093   1.1452   42.784   13.887   40.894   16.929   46.670   24.279   6.1385   1.4088   6.4801   1.8059 -0.3415937 2.290426 
1 1 1    3   27   30 o   7.4355   1.0876   63.330   14.781   69.750   17.913   49.630   26.167   8.2275   1.0886   6.6435   1.8831 1.583948 2.175131 
1 1 1    3   27   31 o   9.7116   1.1938   98.223   23.188   0.0000   0.0000   98.223   23.188  ?   ?    9.7116   1.1938      ?      ? 
1 1 1    3   27   32 o   14.712   0.7692  224.292   22.522  228.200   33.662  221.125   30.305   14.803   1.1370   14.621   1.0364 0.1820116 1.538442 
1 1 1    3   27   33 o   4.8991   1.2080   24.923   14.369   24.099   22.873   25.460   18.467   4.9195   1.7921   4.8788   1.6204 0.4061937E-01 2.416072 
1 1 1    3   27   34 o   9.2161   0.8099   86.425   13.737   96.990   25.437   82.075   16.321   9.5189   1.3361   8.9134   0.9156 0.6055136 1.619716 
1 1 1    3   27   35 o   5.7539   1.1625   38.903   15.167   19.855   22.609   54.489   20.452   4.5921   1.7593   6.9157   1.5201 -2.323645 2.325012 
1 1 1    3   27   36 o   8.2479   0.9706   78.529   14.623   85.288   18.388   66.904   24.116   8.9757   1.0243   7.5201   1.6489 1.455589 1.941168 
1 1 1    3   27   37 o   16.081   0.5356  267.311   17.217  273.041   24.832  262.006   23.891   16.242   0.7645   15.920   0.7503 0.3217249 1.071178 
1 1 1    3   27   38 o   13.470   0.5675  189.333   15.256  193.218   22.393  185.967   20.842   13.583   0.8243   13.357   0.7802 0.2258310 1.134988 
1 1 1    3   27   39 o   8.3235   0.7096   74.862   11.779   72.657   17.133   76.838   16.220   8.1800   1.0473   8.4669   0.9578 -0.2869587 1.419222 
1 1 1    3   27   40 o   5.3962   0.9511   34.251   10.592   49.584   15.853   21.886   14.236   6.5124   1.2627   4.2800   1.4228 2.232464 1.902272 
1 1 1    3   28    0 o   23.033   0.5117  521.182   20.427  510.017   23.480  555.942   41.428   22.559   0.5204   23.506   0.8812 -0.9467831 1.023406 
1 1 1    3   28    1 o   8.3452   0.5175   63.048   7.6232   56.313   8.7117   85.060   15.749   7.4942   0.5812   9.1963   0.8563 -1.702066 1.034916 
1 1 1    3   28    2 o   20.351   0.5168  424.095   18.166  432.569   21.062  399.480   35.897   20.777   0.5069   19.924   0.9008 0.8535233 1.033642 
1 1 1    3   28    3 o   12.306   0.5024  154.245   10.848  156.732   12.666  147.400   21.014   12.507   0.5063   12.106   0.8680 0.4012775 1.004858 
1 1 1    3   28    4 o   4.0631   0.7487   16.093   5.8508   13.656   7.0882   21.305   10.365   3.6193   0.9625   4.5070   1.1470 -0.8876834 1.497335 
1 1 1    3   28    5 o   5.3132   0.6489   27.792   6.4907   25.116   8.0144   32.894   11.065   4.9990   0.8016   5.6273   1.0208 -0.6282868 1.297888 
1 1 1    3   28    6 o   33.403   0.6063  1145.74   35.648  1173.05   41.788  1072.76   68.316   34.198   0.6110   32.608   1.0475 1.590099 1.212698 
1 1 1    3   28    7 o   13.473   0.4742  181.259   11.965  179.470   14.527  185.031   21.098   13.379   0.5429   13.567   0.7776 -0.1873684 0.9483356 
1 1 1    3   28    8 o   17.548   0.4816  309.421   15.661  309.653   18.887  308.910   28.019   17.573   0.5374   17.523   0.7995 0.4987717E-01 0.9632905 
1 1 1    3   28    9 o   9.6131   0.5460   92.988   10.483   87.009   14.742   99.103   14.910   9.2989   0.7927   9.9273   0.7510 -0.6284142 1.091900 
1 1 1    3   28   10 o   24.557   0.5459  606.339   26.247  605.043   33.812  608.306   41.633   24.539   0.6889   24.575   0.8471 -0.3608513E-01 1.091862 
1 1 1    3   28   11 o   8.6851   0.7029   68.152   11.190   97.329   21.776   57.682   13.044   9.8040   1.1105   7.5662   0.8620 2.237787 1.405848 
1 1 1    3   28   12 o   14.848   0.6732  230.014   18.628  200.674   31.721  245.458   23.015   14.073   1.1270   15.623   0.7366 -1.550079 1.346391 
1 1 1    3   28   13 o   6.9179   0.9114   50.843   10.506   47.256   21.311   51.995   12.075   6.6523   1.6175   7.1835   0.8405 -0.5311995 1.822788 
1 1 1    3   28   14 o   8.2203   0.8216   74.594   11.781   56.695   20.337   83.634   14.453   7.3268   1.4392   9.1138   0.7929 -1.786984 1.643192 
1 1 1    3   28   15 o   29.591   0.7026  885.449   41.547  879.791   59.858  890.709   57.714   29.493   1.0148   29.690   0.9720 -0.1963005 1.405158 
1 1 1    3   28   16 o   23.334   0.4834  549.990   22.447  510.685   32.627  585.313   30.930   22.532   0.7240   24.137   0.6407 -1.605639 0.9668235 
1 1 1    3   28   17 o   18.102   0.4763  328.783   17.174  335.846   25.577  322.984   23.176   18.275   0.6998   17.929   0.6463 0.3459320 0.9526196 
1 1 1    3   28   18 o   27.274   0.5054  749.145   27.537  727.596   39.548  769.425   38.365   26.888   0.7354   27.660   0.6935 -0.7718372 1.010835 
1 1 1    3   28   19 o   14.972   0.4977  225.566   14.847  225.327   21.961  225.767   20.148   14.960   0.7340   14.983   0.6724 -0.2271557E-01 0.9953957 
1 1 1    3   28   20 o   27.062   0.5109  737.105   27.645  751.073   39.680  723.930   38.536   27.310   0.7265   26.814   0.7186 0.4960117 1.021813 
1 1 1    3   28   21 o   6.0829   0.8324   35.807   9.7393   54.825   15.992   24.596   12.279   7.3458   1.0885   4.8200   1.2597 2.525758 1.664877 
1 1 1    3   28   22 f   16.093   0.5074  260.654   16.297  265.489   23.929  256.471   22.256   16.229   0.7373   15.957   0.6974 0.2712803 1.014822 
1 1 1    3   28   23 o   6.1866   0.8614   46.401   10.197   17.677   16.222   65.166   13.111   4.3424   1.5171   8.0308   0.8163 -3.688327 1.722820 
1 1 1    3   28   24 o   7.3848   0.7377   54.988   10.765   58.832   16.780   52.299   14.034   7.5941   1.1048   7.1754   0.9779 0.4186735 1.475437 
1 1 1    3   28   25 o   13.224   0.5444  178.006   14.230  167.041   21.433  186.650   19.030   12.845   0.8343   13.603   0.6995 -0.7578125 1.088730 
1 1 1    3   28   26 o   16.959   0.5198  289.728   17.589  303.518   25.958  278.021   23.916   17.327   0.7490   16.590   0.7208 0.7371178 1.039515 
1 1 1    3   28   27 o   26.107   0.5206  691.119   27.123  639.825   38.454  741.899   38.261   25.129   0.7651   27.086   0.7063 -1.956497 1.041288 
1 1 1    3   28   28 o   16.883   0.5252  289.937   17.669  269.471   25.444  308.998   24.555   16.293   0.7808   17.472   0.7027 -1.178776 1.050461 
1 1 1    3   28   29 o   6.7284   1.0871   48.233   13.769   44.390   16.975   55.626   23.542   6.3937   1.3688   7.0631   1.6893 -0.6693549 2.174220 
1 1 1    3   28   30 o   11.374   0.7492  126.102   16.300  109.176   19.848  161.170   28.568   10.303   0.9632   12.446   1.1477 -2.142994 1.498322 
1 1 1    3   28   31 o   4.4254   1.7630   14.200   23.445   14.200   23.445   0.0000   0.0000   4.4254   1.7630  ?   ?       ?      ? 
1 1 1    3   28   32 o   6.7360   1.1402   53.515   15.581   36.090   25.174   64.336   19.838   5.6774   1.8922   7.7946   1.2726 -2.117206 2.280333 
1 1 1    3   28   33 o   3.2130   0.9621  -3.6004   12.305 -29.9331   19.854   12.824   15.680   2.5635   1.2433   3.8626   1.4686 -1.299041 1.924174 
1 1 1    3   28   34 o   12.333   0.6909  153.690   15.934  174.722   28.760  144.375   19.140   12.835   1.1204   11.830   0.8090 1.004949 1.381888 
1 1 1    3   28   35 o   11.577   0.7658  150.536   15.703  124.152   28.327  162.239   18.867   10.617   1.3340   12.537   0.7524 -1.919394 1.531580 
1 1 1    3   28   36 o   8.4260   0.7245   78.112   11.717   58.790   17.447   93.986   15.813   7.3571   1.1857   9.4950   0.8327 -2.137922 1.448917 
1 1 1    3   28   37 o   2.9101   0.8913   0.7684   9.4672   4.1772   14.578  -1.7178   12.450   3.1596   1.3369   2.6606   1.1790 0.4990284 1.782530 
1 1 1    3   28   38 o   2.7352   0.8652  -2.6053   9.5172   0.0378   15.017  -4.3795   12.304   2.9658   1.3054   2.5047   1.1358 0.4610476 1.730390 
1 1 1    3   28   39 o   5.7121   0.9263   39.836   10.750   27.486   16.032   49.924   14.489   4.7077   1.5062   6.7166   1.0786 -2.008904 1.852571 
1 1 1    3   29    0 o   27.617   0.5498  758.753   26.241  750.432   30.198  784.407   53.025   27.352   0.5520   27.882   0.9509 -0.5291710 1.099524 
1 1 1    3   29    1 o   18.079   0.4809  310.357   15.310  292.147   17.610  366.756   30.991   17.070   0.5158   19.088   0.8118 -2.018349 0.9618058 
1 1 1    3   29    2 o   14.128   0.4938  197.859   12.132  195.123   13.994  206.135   24.340   13.951   0.5015   14.305   0.8507 -0.3544035 0.9875733 
1 1 1    3   29    3 o   16.931   0.5075  292.857   14.943  297.874   17.372  278.586   29.298   17.237   0.5039   16.626   0.8811 0.6110725 1.015032 
1 1 1    3   29    4 o   28.845   0.5660  844.312   28.599  851.931   33.307  822.930   55.799   29.140   0.5715   28.549   0.9772 0.5905228 1.132075 
1 1 1    3   29    5 f   14.436   0.4920  209.477   12.787  209.540   15.100  209.316   24.043   14.456   0.5223   14.417   0.8339 0.3855038E-01 0.9839165 
1 1 1    3   29    6 o   6.5271   0.6308   45.432   7.3510   49.036   9.0262   38.332   12.667   6.9877   0.6459   6.0666   1.0838 0.9210901 1.261651 
1 1 1    3   29    7 o   6.2368   0.6858   40.076   8.2531   47.286   11.739   33.029   11.605   6.8504   0.8568   5.6232   1.0710 1.227276 1.371577 
1 1 1    3   29    8 o   39.442   0.8110  1566.49   63.974  1566.49   63.974   0.0000   0.0000   39.442   0.8110  ?   ?       ?      ? 
1 1 1    3   29    9 o   21.633   0.6661  470.233   28.822  470.233   28.822   0.0000   0.0000   21.633   0.6661  ?   ?       ?      ? 
1 1 1    3   29   10 o   27.374   1.0480  758.302   57.377  758.302   57.377   0.0000   0.0000   27.374   1.0480  ?   ?       ?      ? 
1 1 1    3   29   11 o   10.539   1.1514  112.695   24.268  112.695   24.268   0.0000   0.0000   10.539   1.1514  ?   ?       ?      ? 
1 1 1    3   29   12 o   3.8282   0.9770   9.2034   7.1840   21.000   19.196   7.2821   7.7469   4.7422   1.6507   2.9141   1.0455 1.828110 1.953988 
1 1 1    3   29   13 o   32.447   0.7083  1064.75   45.854  1065.12   67.217  1064.42   62.711   32.440   1.0360   32.454   0.9661 -0.1477051E-01 1.416617 
1 1 1    3   29   14 o   5.5737   0.9068   34.114   9.0962   27.080   17.957   36.542   10.550   5.1290   1.5878   6.0184   0.8765 -0.8894072 1.813621 
1 1 1    3   29   15 o   29.142   0.6151  862.735   33.429  839.985   58.681  873.666   40.675   28.808   1.0185   29.476   0.6900 -0.6678066 1.230191 
1 1 1    3   29   16 o   16.260   0.4726  265.975   15.213  264.770   23.189  266.887   20.158   16.221   0.7148   16.299   0.6184 -0.7740021E-01 0.9451486 
1 1 1    3   29   17 o   20.095   0.4764  406.307   19.071  404.861   28.226  407.522   25.868   20.057   0.7036   20.133   0.6424 -0.7651520E-01 0.9527915 
1 1 1    3   29   18 o   2.7378   0.8086   1.8910   6.4196   3.2323   13.236   1.4784   7.3409   3.1462   1.2982   2.3294   0.9645 0.8167815 1.617264 
1 1 1    3   29   19 o   7.9200   0.6555   64.824   9.8696   58.814   16.338   68.278   12.385   7.6090   1.0736   8.2311   0.7523 -0.6221080 1.310968 
1 1 1    3   29   20 o   18.542   0.4897  346.013   18.114  350.213   26.650  342.406   24.695   18.643   0.7148   18.442   0.6695 0.2003555 0.9793641 
1 1 1    3   29   21 o   16.169   0.5009  264.807   16.083  250.744   23.834  276.563   21.792   15.764   0.7559   16.574   0.6574 -0.8096657 1.001818 
1 1 1    3   29   22 o   20.917   0.4976  442.966   20.723  414.186   30.124  468.820   28.551   20.260   0.7434   21.575   0.6617 -1.315029 0.9952589 
1 1 1    3   29   23 f   8.9606   0.6504   82.624   11.357   75.897   17.781   87.260   14.760   8.6314   1.0300   9.2897   0.7945 -0.6583071 1.300783 
1 1 1    3   29   24 o   20.874   0.5039  439.860   21.014  442.101   30.491  437.833   29.000   20.920   0.7287   20.828   0.6962 0.9208870E-01 1.007828 
1 1 1    3   29   25 o   9.2516   0.6469   86.735   11.864   90.298   18.165   84.084   15.667   9.4070   0.9655   9.0962   0.8612 0.3108177 1.293751 
1 1 1    3   29   26 o   12.985   0.5417  170.329   14.001  177.568   21.021  164.557   18.770   13.225   0.7948   12.745   0.7364 0.4801655 1.083474 
1 1 1    3   29   27 o   4.1475   0.9628   14.990   9.3634   27.103   15.331   7.7831   11.825   5.0080   1.4484   3.2870   1.2689 1.720973 1.925628 
1 1 1    3   29   28 o   22.907   0.5130  532.567   23.492  540.763   33.793  524.901   32.681   23.075   0.7323   22.740   0.7186 0.3344440 1.025931 
1 1 1    3   29   29 o   17.213   0.6446  295.078   21.029  277.064   25.576  332.666   36.945   16.488   0.7756   17.938   1.0298 -1.450447 1.289208 
1 1 1    3   29   30 f   20.242   0.7655  426.430   30.967  407.014   43.732  445.957   43.856   19.762   1.1065   20.722   1.0582 -0.9596081 1.531025 
1 1 1    3   29   31 o   10.628   0.9336  120.781   19.785  113.382   28.403  127.755   27.576   10.280   1.3815   10.977   1.2561 -0.6969738 1.867210 
1 1 1    3   29   32 o   13.676   0.7991  201.345   21.265  174.253   32.571  221.471   28.073   12.759   1.2764   14.593   0.9618 -1.833940 1.598217 
1 1 1    3   29   33 o   9.6382   0.8868  100.467   16.995  101.281   25.442   99.812   22.837   9.6336   1.3205   9.6428   1.1841 -0.9214401E-02 1.773680 
1 1 1    3   29   34 o   17.105   0.7257  311.453   24.715  295.120   36.016  325.989   33.978   16.624   1.0832   17.587   0.9660 -0.9626274 1.451397 
1 1 1    3   29   35 o   12.287   0.5763  157.367   14.151  156.824   20.418  157.870   19.631   12.256   0.8330   12.319   0.7968 -0.6290436E-01 1.152693 
1 1 1    3   29   36 o   5.8584   0.9325   39.547   10.563   42.490   16.291   37.412   13.875   6.0100   1.3839   5.7068   1.2502 0.3031774 1.865010 
1 1 1    3   29   37 o   10.448   0.6260  115.290   13.030  127.975   19.462  104.983   17.543   10.963   0.8876   9.9327   0.8831 1.030455 1.252077 
1 1 1    3   29   38 o   10.091   0.6288  109.531   12.617  105.836   18.647  112.650   17.134   9.8908   0.9427   10.290   0.8325 -0.3994474 1.257661 
1 1 1    3   30    0 o   16.128   0.5053  257.636   13.864  254.181   15.826  269.040   28.749   15.922   0.4970   16.334   0.8800 -0.4123478 1.010675 
1 1 1    3   30    1 o   18.651   0.5161  350.564   16.474  351.207   18.930  348.554   33.449   18.715   0.5057   18.588   0.8997 0.1264038 1.032136 
1 1 1    3   30    2 o   18.528   0.5044  339.421   16.317  333.534   18.846  357.046   32.609   18.236   0.5167   18.819   0.8664 -0.5825539 1.008766 
1 1 1    3   30    3 o   17.382   0.4856  291.532   14.964  278.405   17.323  330.122   29.702   16.661   0.5199   18.103   0.8204 -1.442005 0.9712132 
1 1 1    3   30    4 o   7.0550   0.6732   56.602   7.7022   63.003   9.0815   40.199   14.538   7.9232   0.5731   6.1868   1.2182 1.736420 1.346309 
1 1 1    3   30    5 o   20.244   0.5134  414.016   18.367  416.103   21.470  408.324   35.464   20.368   0.5271   20.121   0.8812 0.2461739 1.026837 
1 1 1    3   30    6 o   8.2583   0.5695   72.316   8.4567   77.925   10.203   60.002   15.117   8.8112   0.5790   7.7053   0.9810 1.105968 1.139058 
1 1 1    3   30    7 o   25.130   0.6031  667.024   28.160  733.338   35.059  546.461   47.272   27.017   0.6488   23.243   1.0169 3.773792 1.206262 
1 1 1    3   30    8 o   3.3972   1.2167   10.014   10.487   10.014   10.487   0.0000   0.0000   3.3972   1.2167  ?   ?       ?      ? 
1 1 1    3   30    9 o   10.138   0.7482  103.437   15.170  103.437   15.170   0.0000   0.0000   10.138   0.7482  ?   ?       ?      ? 
1 1 1    3   30   10 o   17.179   1.0196  298.639   35.030  298.639   35.030   0.0000   0.0000   17.179   1.0196  ?   ?       ?      ? 
1 1 1    3   30   11 o   31.894   1.1024  1031.60   70.318  1031.60   70.318   0.0000   0.0000   31.894   1.1024  ?   ?       ?      ? 
1 1 1    3   30   12 o   23.446   1.0335  556.663   48.463  556.663   48.463   0.0000   0.0000   23.446   1.0335  ?   ?       ?      ? 
1 1 1    3   30   13 o   10.325   1.0701  108.115   22.098  108.115   22.098   0.0000   0.0000   10.325   1.0701  ?   ?       ?      ? 
1 1 1    3   30   14 o   16.525   0.6002  269.986   19.590  312.208   30.824  241.373   25.374   17.582   0.8766   15.469   0.8202 2.113176 1.200436 
1 1 1    3   30   15 o   6.9211   0.8448   54.836   8.4551   42.049   19.670   57.734   9.3644   6.2630   1.5726   7.5791   0.6178 -1.316100 1.689595 
1 1 1    3   30   16 o   27.638   0.4956  766.118   27.346  820.945   40.131  718.596   37.362   28.557   0.7026   26.719   0.6992 1.838514 0.9912393 
1 1 1    3   30   17 o   4.6798   0.8328   19.356   7.3287   34.857   13.997   13.501   8.6022   5.7323   1.2556   3.6274   1.0944 2.104893 1.665597 
1 1 1    3   30   18 o   5.6194   0.8043   30.669   8.1933   41.254   15.073   26.229   9.7615   6.2434   1.2507   4.9954   1.0117 1.247994 1.608672 
1 1 1    3   30   19 o   17.546   0.4827  314.473   16.659  280.237   25.080  341.506   22.286   16.666   0.7524   18.427   0.6047 -1.760862 0.9653343 
1 1 1    3   30   20 o   16.846   0.6149  300.766   18.596  255.494   33.532  320.875   22.348   15.837   1.0587   17.855   0.6258 -2.018045 1.229836 
1 1 1    3   30   21 o   13.431   0.5277  186.398   13.797  159.233   21.126  206.600   18.218   12.540   0.8424   14.322   0.6360 -1.782310 1.055499 
1 1 1    3   30   22 o   17.726   0.4995  318.184   17.599  307.606   26.141  326.953   23.801   17.445   0.7492   18.007   0.6609 -0.5615044 0.9990711 
1 1 1    3   30   23 o   5.5399   0.9091   33.366   9.5557   30.933   16.182   34.668   11.840   5.3499   1.4680   5.7299   1.0726 -0.3800049 1.818130 
1 1 1    3   30   24 o   16.518   0.5202  283.311   16.745  226.438   24.781  331.106   22.717   14.925   0.8302   18.111   0.6271 -3.185977 1.040415 
1 1 1    3   30   25 o   5.0362   0.9585   26.379   9.6926   33.287   15.713   22.135   12.315   5.5264   1.4154   4.5460   1.2930 0.9804502 1.917055 
1 1 1    3   30   26 f   9.7072   0.6289   96.327   12.031   96.289   18.662   96.354   15.738   9.6874   0.9632   9.7271   0.8090 -0.3971100E-01 1.257855 
1 1 1    3   30   27 o   21.449   0.5082  468.838   21.728  446.331   31.560  489.116   29.957   20.941   0.7536   21.956   0.6822 -1.015379 1.016479 
1 1 1    3   30   28 o   9.4271   0.6416   93.194   11.703   82.586   18.420  100.375   15.155   8.9311   1.0312   9.9230   0.7637 -0.9918699 1.283190 
1 1 1    3   30   29 o   8.4454   0.6930   76.359   11.191   62.947   17.630   85.411   14.483   7.7531   1.1370   9.1377   0.7925 -1.384579 1.385927 
1 1 1    3   30   30 o   3.8159   1.1306   5.1201   14.569   12.513   21.822  -0.8254   19.570   4.2013   1.6915   3.4304   1.5005 0.7708957 2.261165 
1 1 1    3   30   31 o   5.1110   1.2056   28.166   15.669   10.910   22.935   43.271   21.458   4.1495   1.7102   6.0725   1.6997 -1.922996 2.411134 
1 1 1    3   30   32 o   11.672   0.8648  147.635   20.162  138.091   28.286  157.491   28.745   11.265   1.2555   12.080   1.1897 -0.8153496 1.729697 
1 1 1    3   30   33 o   14.437   0.7545  223.724   21.588  211.349   32.147  233.889   29.135   14.000   1.1481   14.875   0.9793 -0.8756132 1.509063 
1 1 1    3   30   34 o   7.1554   1.0699   60.986   14.872   53.879   23.103   66.015   19.434   6.5851   1.7313   7.7257   1.2577 -1.140584 2.139888 
1 1 1    3   30   35 o   5.9876   0.9329   42.145   10.837   38.233   16.198   45.316   14.581   5.6558   1.4309   6.3193   1.1975 -0.6635427 1.865858 
1 1 1    3   30   36 o   8.2201   0.7319   75.379   11.688   59.499   17.121   89.239   15.996   7.2911   1.1741   9.1491   0.8742 -1.857988 1.463817 
1 1 1    3   31    0 o   30.462   0.5711  912.315   30.181  890.417   34.694  980.446   61.196   29.782   0.5825   31.141   0.9826 -1.358618 1.142234 
1 1 1    3   31    1 o   18.919   0.5054  349.523   16.534  339.603   18.955  381.096   33.815   18.400   0.5151   19.438   0.8698 -1.037340 1.010872 
1 1 1    3   31    2 o   7.0855   0.6865   54.590   7.7779   57.397   8.9391   45.840   15.781   7.5610   0.5911   6.6101   1.2392 0.9508123 1.372962 
1 1 1    3   31    3 o   6.0003   0.6893   37.402   6.8857   37.769   7.9422   36.290   13.817   6.1309   0.6477   5.8697   1.2169 0.2611246 1.378586 
1 1 1    3   31    4 o   22.764   0.5345  523.062   21.208  524.596   24.596  518.616   41.877   22.866   0.5378   22.662   0.9240 0.2042294 1.069091 
1 1 1    3   31    5 o   18.354   0.5287  349.553   16.840  361.066   19.644  317.641   32.706   18.972   0.5177   17.735   0.9221 1.237093 1.057444 
1 1 1    3   31    6 o   8.8931   0.7239   92.539   10.749  120.908   13.806   48.878   17.127   10.970   0.6292   6.8158   1.3039 4.154653 1.447826 
1 1 1    3   31    7 o   14.360   0.6455  207.233   18.539  207.233   18.539   0.0000   0.0000   14.360   0.6455  ?   ?       ?      ? 
1 1 1    3   31    8 o   13.796   0.6636  191.346   18.311  191.346   18.311   0.0000   0.0000   13.796   0.6636  ?   ?       ?      ? 
1 1 1    3   31    9 o   21.156   0.6683  450.081   28.279  450.081   28.279   0.0000   0.0000   21.156   0.6683  ?   ?       ?      ? 
1 1 1    3   31   10 o   11.615   1.1507  137.223   26.732  137.223   26.732   0.0000   0.0000   11.615   1.1507  ?   ?       ?      ? 
1 1 1    3   31   11 o   21.222   1.0254  456.621   43.522  456.621   43.522   0.0000   0.0000   21.222   1.0254  ?   ?       ?      ? 
1 1 1    3   31   12 o   15.314   1.0644  238.044   32.601  238.044   32.601   0.0000   0.0000   15.314   1.0644  ?   ?       ?      ? 
1 1 1    3   31   13 o   9.4569   1.1184   90.961   21.153   90.961   21.153   0.0000   0.0000   9.4569   1.1184  ?   ?       ?      ? 
1 1 1    3   31   14 o   25.659   0.9669  667.344   49.622  667.344   49.622   0.0000   0.0000   25.659   0.9669  ?   ?       ?      ? 
1 1 1    3   31   15 o   20.066   0.6940  405.625   27.852  405.625   27.852   0.0000   0.0000   20.066   0.6940  ?   ?       ?      ? 
1 1 1    3   31   16 f   8.0099   0.6444   63.549   10.203   78.318   15.768   52.912   13.382   8.7943   0.8965   7.2255   0.9260 1.568838 1.288885 
1 1 1    3   31   17 o   9.1476   0.5601   86.238   9.4693   79.942   16.671   89.237   11.506   8.8774   0.9390   9.4179   0.6108 -0.5404921 1.120158 
1 1 1    3   31   18 o   10.400   0.5316  107.016   10.639  117.230   17.988  101.520   13.195   10.763   0.8357   10.038   0.6572 0.7241993 1.063163 
1 1 1    3   31   19 f   10.895   0.5432  123.055   11.269  109.080   18.460  131.358   14.228   10.370   0.8901   11.421   0.6229 -1.051297 1.086398 
1 1 1    3   31   20 o   12.786   0.5035  163.288   12.640  174.436   20.142  156.045   16.235   13.132   0.7669   12.440   0.6525 0.6918592 1.006969 
1 1 1    3   31   21 o   15.371   0.4950  235.686   15.107  266.523   23.114  212.689   19.961   16.234   0.7119   14.508   0.6879 1.726597 0.9899666 
1 1 1    3   31   22 o   17.847   0.4944  323.776   17.503  308.729   26.118  336.041   23.581   17.453   0.7482   18.240   0.6464 -0.7864647 0.9887900 
1 1 1    3   31   23 o   18.848   0.4937  358.845   18.564  370.889   27.412  348.641   25.230   19.133   0.7164   18.563   0.6796 0.5706863 0.9874267 
1 1 1    3   31   24 o   15.613   0.5081  247.919   15.748  241.572   23.589  253.021   21.151   15.417   0.7650   15.808   0.6690 -0.3909693 1.016254 
1 1 1    3   31   25 o   6.9032   0.7467   48.798   10.071   51.659   16.244   47.012   12.835   7.0436   1.1531   6.7627   0.9490 0.2809215 1.493360 
1 1 1    3   31   26 o   10.443   0.5943  111.729   12.231  110.671   18.919  112.489   16.032   10.380   0.9114   10.506   0.7630 -0.1266136 1.188580 
1 1 1    3   31   27 o   9.3127   0.6222   87.511   11.471  100.845   17.850   78.130   14.971   9.8999   0.9015   8.7255   0.8579 1.174422 1.244473 
1 1 1    3   31   28 o   8.9354   0.6514   82.974   11.450   79.624   17.648   85.409   15.047   8.7502   1.0084   9.1206   0.8249 -0.3704109 1.302822 
1 1 1    3   31   29 o   9.3795   0.7768   85.792   12.909  108.219   26.083   78.516   14.856   10.036   1.2994   8.7227   0.8516 1.313631 1.553632 
1 1 1    3   31   30 o   6.4504   1.1141   44.529   14.901   77.791   23.941   23.496   19.038   8.2516   1.5062   4.6493   1.6421 3.602229 2.228254 
1 1 1    3   31   31 o   10.106   0.9056  112.159   18.150  108.060   27.096  115.496   24.445   9.8729   1.3722   10.338   1.1823 -0.4653378 1.811287 
1 1 1    3   31   32 o   5.0137   1.1928   28.626   14.881   41.297   21.032   15.923   21.059   5.8165   1.7006   4.2110   1.6730 1.605447 2.385594 
1 1 1    3   31   33 o   10.602   0.8254  123.997   17.304  118.382   26.047  128.433   23.153   10.304   1.2639   10.899   1.0621 -0.5947723 1.650895 
1 1 1    3   31   34 o   3.2211   0.9658   1.8843   11.807 -16.5936   19.179   13.161   14.983   2.7412   1.3004   3.7009   1.4285 -0.9596722 1.931697 
1 1 1    3   31   35 o   5.1145   1.0500   32.016   11.484   25.431   15.560   39.894   17.020   4.5580   1.4862   5.6710   1.4836 -1.112971 2.099914 
1 1 1    3   32    0 o   6.8146   0.6350   43.684   7.1277   41.423   7.9639   52.786   15.979   6.4203   0.6202   7.2089   1.1083 -0.7885876 1.270012 
1 1 1    3   32    1 o   16.153   0.5396  271.277   14.544  278.615   16.641  247.544   29.928   16.665   0.4993   15.642   0.9567 1.023307 1.079113 
1 1 1    3   32    2 o   17.762   0.5142  312.996   15.809  308.473   18.191  326.950   31.953   17.533   0.5188   17.990   0.8881 -0.4573517 1.028473 
1 1 1    3   32    3 o   8.9001   0.5821   81.755   8.9088   83.634   10.319   76.254   17.654   9.1262   0.5654   8.6740   1.0176 0.4522161 1.164122 
1 1 1    3   32    4 o   16.892   0.5078  283.429   15.004  279.430   17.361  295.234   29.826   16.687   0.5202   17.097   0.8722 -0.4106312 1.015591 
1 1 1    3   32    5 o   15.299   0.5406  246.239   14.179  257.141   16.498  215.422   27.738   16.008   0.5153   14.590   0.9506 1.417223 1.081254 
1 1 1    3   32    6 o   32.756   0.7369  1080.70   48.278  1080.70   48.278   0.0000   0.0000   32.756   0.7369  ?   ?       ?      ? 
1 1 1    3   32    7 f   14.787   0.6506  219.898   19.241  219.898   19.241   0.0000   0.0000   14.787   0.6506  ?   ?       ?      ? 
1 1 1    3   32    8 o   15.974   0.6530  256.646   20.864  256.646   20.864   0.0000   0.0000   15.974   0.6530  ?   ?       ?      ? 
1 1 1    3   32    9 o   13.923   0.6772  195.095   18.858  195.095   18.858   0.0000   0.0000   13.923   0.6772  ?   ?       ?      ? 
1 1 1    3   32   10 o   12.407   1.1214  156.762   27.827  156.762   27.827   0.0000   0.0000   12.407   1.1214  ?   ?       ?      ? 
1 1 1    3   32   11 o   4.3378   1.6243   15.254   19.015   15.254   19.015   0.0000   0.0000   4.3378   1.6243  ?   ?       ?      ? 
1 1 1    3   32   12 o   18.031   0.6870  327.516   24.773  327.516   24.773   0.0000   0.0000   18.031   0.6870  ?   ?       ?      ? 
1 1 1    3   32   13 o   16.680   0.9316  282.059   31.078  282.059   31.078   0.0000   0.0000   16.680   0.9316  ?   ?       ?      ? 
1 1 1    3   32   14 o   5.8553   1.5390   36.899   18.259   36.899   18.259   0.0000   0.0000   5.8553   1.5390  ?   ?       ?      ? 
1 1 1    3   32   15 o   27.184   0.7217  745.635   39.237  745.635   39.237   0.0000   0.0000   27.184   0.7217  ?   ?       ?      ? 
1 1 1    3   32   16 o   18.611   0.7027  349.469   26.154  349.469   26.154   0.0000   0.0000   18.611   0.7027  ?   ?       ?      ? 
1 1 1    3   32   17 o   8.0559   0.6322   66.846   9.9370   60.992   15.466   70.960   12.968   7.7360   0.9996   8.3758   0.7741 -0.6398034 1.264324 
1 1 1    3   32   18 o   10.383   0.6115  109.465   12.689  108.363   17.560  110.670   18.356   10.331   0.8498   10.435   0.8796 -0.1038094 1.223066 
1 1 1    3   32   19 o   3.7715   0.8741   13.124   6.6835   16.616   14.061   12.105   7.5964   4.1246   1.4141   3.4184   1.0278 0.7061951 1.748139 
1 1 1    3   32   20 o   11.984   0.5217  149.465   11.936  131.026   19.361  160.770   15.160   11.345   0.8533   12.624   0.6005 -1.278249 1.043362 
1 1 1    3   32   21 f   9.7355   0.5559   92.898   10.468  109.623   17.686   83.880   12.987   10.373   0.8525   9.0986   0.7137 1.273972 1.111825 
1 1 1    3   32   22 o   13.770   0.5063  192.848   13.686  189.819   21.413  194.941   17.794   13.659   0.7839   13.881   0.6409 -0.2225819 1.012548 
1 1 1    3   32   23 o   9.5452   0.5872   90.542   10.974  105.421   17.860   81.518   13.909   10.146   0.8802   8.9448   0.7775 1.200806 1.174414 
1 1 1    3   32   24 o   10.767   0.5650  121.070   11.794  105.110   18.349  132.304   15.395   10.117   0.9069   11.418   0.6742 -1.300721 1.130004 
1 1 1    3   32   25 o   14.696   0.5060  219.489   14.787  223.562   22.208  216.245   19.819   14.805   0.7500   14.587   0.6794 0.2187128 1.011948 
1 1 1    3   32   26 o   5.9933   0.8379   38.255   9.4811   39.491   15.830   37.563   11.840   5.9695   1.3567   6.0172   0.9838 -0.4770184E-01 1.675832 
1 1 1    3   32   27 o   3.9665   0.8819   17.025   8.6514   3.3228   14.417   24.736   10.815   3.1819   1.3370   4.7511   1.1504 -1.569198 1.763839 
1 1 1    3   32   28 o   3.5150   0.8873   4.4546   8.7313   25.572   14.824  -6.7642   10.804   4.7627   1.4366   2.2673   1.0418 2.495420 1.774544 
1 1 1    3   32   29 o   4.8678   1.0804   18.673   10.398   48.293   22.733   10.837   11.693   6.3055   1.7440   3.4301   1.2758 2.875438 2.160839 
1 1 1    3   32   30 o   4.7552   1.0901   22.429   10.281   35.031   21.961   18.891   11.635   5.3901   1.7660   4.1204   1.2785 1.269763 2.180208 
1 1 1    3   32   31 o   4.0458   1.0871   8.7391   12.740   33.383   21.441  -4.7102   15.840   5.2263   1.7464   2.8653   1.2950 2.361040 2.174149 
1 1 1    3   32   32 f   3.7372   1.0767   10.451   12.223   15.541   20.464   7.6271   15.241   4.0891   1.6409   3.3854   1.3945 0.7036598 2.153465 
1 1 1    3   32   33 o   6.2187   1.0466   49.112   14.557   20.469   21.314   74.157   19.930   4.3286   1.6945   8.1088   1.2289 -3.780229 2.093213 
1 1 1    3   33    0 f   16.437   0.5227  266.595   14.555  261.702   16.567  283.148   30.474   16.147   0.5130   16.727   0.9109 -0.5805244 1.045448 
1 1 1    3   33    1 o   16.817   0.5238  280.811   14.995  277.029   17.123  293.248   31.052   16.612   0.5154   17.022   0.9121 -0.4097614 1.047657 
1 1 1    3   33    2 o   17.898   0.5583  338.204   16.652  351.605   19.114  295.999   33.921   18.715   0.5106   17.082   0.9929 1.633801 1.116515 
1 1 1    3   33    3 o   16.958   0.5551  302.470   15.840  314.004   18.247  267.192   31.912   17.685   0.5159   16.230   0.9831 1.455351 1.110243 
1 1 1    3   33    4 o   28.268   0.6244  848.195   29.707  886.327   34.298  733.669   59.439   29.697   0.5775   26.839   1.1073 2.857304 1.248836 
1 1 1    3   33    5 o   8.5607   0.6192   76.108   10.016   80.818   12.520   67.733   16.695   8.9564   0.6989   8.1649   1.0224 0.7915154 1.238429 
1 1 1    3   33    6 o   21.345   0.6458  458.536   27.570  458.536   27.570   0.0000   0.0000   21.345   0.6458  ?   ?       ?      ? 
1 1 1    3   33    7 o   19.059   0.6427  365.589   24.498  365.589   24.498   0.0000   0.0000   19.059   0.6427  ?   ?       ?      ? 
1 1 1    3   33    8 o   7.7129   0.8318   60.139   12.832   60.139   12.832   0.0000   0.0000   7.7129   0.8318  ?   ?       ?      ? 
1 1 1    3   33    9 o   15.148   0.6656  231.087   20.165  231.087   20.165   0.0000   0.0000   15.148   0.6656  ?   ?       ?      ? 
1 1 1    3   33   10 o   10.201   1.2380  106.710   25.257  106.710   25.257   0.0000   0.0000   10.201   1.2380  ?   ?       ?      ? 
1 1 1    3   33   11 f   24.859   1.0491  629.672   52.159  629.672   52.159   0.0000   0.0000   24.859   1.0491  ?   ?       ?      ? 
1 1 1    3   33   12 o   22.094   0.9149  495.418   40.428  495.418   40.428   0.0000   0.0000   22.094   0.9149  ?   ?       ?      ? 
1 1 1    3   33   13 o   21.200   0.9189  456.441   38.960  456.441   38.960   0.0000   0.0000   21.200   0.9189  ?   ?       ?      ? 
1 1 1    3   33   14 o   10.304   1.0733  108.569   22.118  108.569   22.118   0.0000   0.0000   10.304   1.0733  ?   ?       ?      ? 
1 1 1    3   33   15 o   18.197   0.7009  334.605   25.510  334.605   25.510   0.0000   0.0000   18.197   0.7009  ?   ?       ?      ? 
1 1 1    3   33   16 o   27.922   0.7306  789.234   40.798  789.234   40.798   0.0000   0.0000   27.922   0.7306  ?   ?       ?      ? 
1 1 1    3   33   17 o   11.752   0.7914  140.217   18.601  140.217   18.601   0.0000   0.0000   11.752   0.7914  ?   ?       ?      ? 
1 1 1    3   33   18 o   19.242   0.7099  375.019   27.321  375.019   27.321   0.0000   0.0000   19.242   0.7099  ?   ?       ?      ? 
1 1 1    3   33   19 o   4.7334   0.8994   23.337   8.2764   26.728   14.620   21.738   10.040   4.9664   1.4075   4.5004   1.1200 0.4659786 1.798708 
1 1 1    3   33   20 o   11.333   0.5029  126.834   11.042  144.507   18.481  117.023   13.770   11.915   0.7755   10.752   0.6403 1.162540 1.005725 
1 1 1    3   33   21 o   18.867   0.4733  358.487   17.736  381.846   27.022  340.809   23.507   19.392   0.6967   18.342   0.6408 1.050192 0.9466068 
1 1 1    3   33   22 o   8.5578   0.5875   70.447   9.6588   91.688   16.760   59.883   11.819   9.4526   0.8865   7.6630   0.7712 1.789656 1.174991 
1 1 1    3   33   23 o   11.917   0.5180  141.696   12.093  159.655   19.568  130.598   15.382   12.499   0.7828   11.335   0.6785 1.164203 1.035927 
1 1 1    3   33   24 o   13.886   0.5034  195.010   13.850  208.259   21.340  185.369   18.205   14.277   0.7474   13.496   0.6745 0.7807226 1.006722 
1 1 1    3   33   25 o   9.2309   0.6056   87.997   10.788   87.418   17.689   88.340   13.612   9.1690   0.9646   9.2929   0.7324 -0.1238804 1.211154 
1 1 1    3   33   26 f   7.2715   0.7406   58.835   9.7375   48.161   16.088   65.006   12.233   6.5954   1.2657   7.9475   0.7696 -1.352117 1.481274 
1 1 1    3   33   27 o   4.4438   0.9297   21.553   8.5300   24.691   14.522   19.900   10.540   4.6600   1.4254   4.2277   1.1940 0.4322858 1.859436 
1 1 1    3   33   28 o   6.8590   0.7282   48.874   9.7352   55.063   15.980   45.221   12.276   7.1613   1.1157   6.5568   0.9362 0.6045375 1.456437 
1 1 1    3   33   29 o   5.6408   1.0656   32.938   10.507   48.240   23.081   28.939   11.800   6.2180   1.7707   5.0635   1.1860 1.154480 2.131217 
1 1 1    3   33   30 o   7.8170   1.0005   75.984   12.264   61.093   25.710   80.372   13.955   6.8723   1.8357   8.7618   0.7963 -1.889485 2.001016 
1 1 1    3   33   31 o   10.167   0.7611  114.977   13.680  107.666   25.617  117.894   16.181   9.7212   1.3176   10.613   0.7623 -0.8920898 1.522232 
1 1 1    3   33   32 o   5.1862   1.0702   35.127   12.969   17.191   20.305   47.486   16.855   4.0889   1.6368   6.2834   1.3791 -2.194440 2.140316 
1 1 1    3   34    0 o   5.0077   0.7103   14.968   6.0620   7.5064   6.6379   52.455   14.879   2.8364   0.9716   7.1790   1.0363 -4.342517 1.420507 
1 1 1    3   34    1 o   14.416   0.5011  197.333   11.459  190.014   12.673  230.134   26.828   13.760   0.4605   15.071   0.8901 -1.310892 1.002120 
1 1 1    3   34    2 o   23.961   0.5465  581.162   20.561  581.977   22.872  577.733   46.939   24.079   0.4749   23.844   0.9843 0.2352486 1.092908 
1 1 1    3   34    3 o   4.1681   0.7444   21.281   5.8739   24.752   6.5444   6.8971   13.322   4.9569   0.6601   3.3792   1.3344 1.577731 1.488779 
1 1 1    3   34    4 o   18.075   0.5703  346.588   17.332  362.073   19.999  299.879   34.735   18.983   0.5268   17.167   1.0117 1.815893 1.140576 
1 1 1    3   34    5 o   15.473   0.6364  241.088   19.694  241.088   19.694   0.0000   0.0000   15.473   0.6364  ?   ?       ?      ? 
1 1 1    3   34    6 f   6.4956   0.8594   42.744   11.165   42.744   11.165   0.0000   0.0000   6.4956   0.8594  ?   ?       ?      ? 
1 1 1    3   34    7 o   27.091   0.6847  740.096   37.096  740.096   37.096   0.0000   0.0000   27.091   0.6847  ?   ?       ?      ? 
1 1 1    3   34    8 o   30.007   0.7120  908.820   42.732  908.820   42.732   0.0000   0.0000   30.007   0.7120  ?   ?       ?      ? 
1 1 1    3   34    9 o   14.343   0.6728  207.510   19.300  207.510   19.300   0.0000   0.0000   14.343   0.6728  ?   ?       ?      ? 
1 1 1    3   34   10 o   15.746   1.0537  253.440   33.184  253.440   33.184   0.0000   0.0000   15.746   1.0537  ?   ?       ?      ? 
1 1 1    3   34   11 o   11.644   1.1728  139.568   27.311  139.568   27.311   0.0000   0.0000   11.644   1.1728  ?   ?       ?      ? 
1 1 1    3   34   12 o   12.493   0.9506  159.280   23.752  159.280   23.752   0.0000   0.0000   12.493   0.9506  ?   ?       ?      ? 
1 1 1    3   34   13 o   20.214   0.9126  416.689   36.893  416.689   36.893   0.0000   0.0000   20.214   0.9126  ?   ?       ?      ? 
1 1 1    3   34   14 o   21.783   0.9481  485.060   41.306  485.060   41.306   0.0000   0.0000   21.783   0.9481  ?   ?       ?      ? 
1 1 1    3   34   15 o   30.230   0.7397  926.731   44.724  926.731   44.724   0.0000   0.0000   30.230   0.7397  ?   ?       ?      ? 
1 1 1    3   34   16 o   22.166   0.7020  497.895   31.119  497.895   31.119   0.0000   0.0000   22.166   0.7020  ?   ?       ?      ? 
1 1 1    3   34   17 o   10.449   0.8216  111.360   17.170  111.360   17.170   0.0000   0.0000   10.449   0.8216  ?   ?       ?      ? 
1 1 1    3   34   18 f   7.3071   1.0324   55.179   15.088   55.179   15.088   0.0000   0.0000   7.3071   1.0324  ?   ?       ?      ? 
1 1 1    3   34   19 o   12.601   0.7808  161.931   19.677  161.931   19.677   0.0000   0.0000   12.601   0.7808  ?   ?       ?      ? 
1 1 1    3   34   20 o   11.469   0.5753  134.738   13.148  148.919   18.696  120.862   18.494   12.079   0.7739   10.859   0.8516 1.220340 1.150664 
1 1 1    3   34   21 f   2.8477   0.8109   3.4639   5.5898   9.1981   13.490   2.2754   6.1418   3.4883   1.3529   2.2071   0.8943 1.281207 1.621757 
1 1 1    3   34   22 o   16.929   0.4715  286.870   15.804  326.198   24.578  259.147   20.635   17.893   0.6868   15.965   0.6463 1.927658 0.9430603 
1 1 1    3   34   23 o   5.5176   0.7926   30.514   7.8215   40.263   14.770   26.715   9.2205   6.0413   1.2631   4.9940   0.9580 1.047329 1.585294 
1 1 1    3   34   24 o   8.2684   0.5925   64.556   9.3429   95.106   16.481   50.088   11.341   9.5750   0.8606   6.9618   0.8146 2.613240 1.184966 
1 1 1    3   34   25 o   10.171   0.5539  106.622   10.951  108.860   17.759  105.248   13.911   10.218   0.8690   10.125   0.6870 0.9278107E-01 1.107767 
1 1 1    3   34   26 o   14.442   0.5055  212.292   14.469  233.850   22.339  196.711   18.991   15.049   0.7422   13.834   0.6864 1.215056 1.010935 
1 1 1    3   34   27 o   8.1513   0.6673   73.915   10.103   57.691   16.505   83.636   12.775   7.3017   1.1302   9.0008   0.7097 -1.699090 1.334554 
1 1 1    3   34   28 o   9.8653   0.7572  104.488   12.711  107.027   25.840  103.677   14.599   9.7407   1.3264   9.9900   0.7307 -0.2493410 1.514354 
1 1 1    3   34   29 o   6.5608   1.0060   55.719   10.931   40.898   23.797   59.683   12.306   5.5909   1.8386   7.5307   0.8171 -1.939851 2.011982 
1 1 1    3   34   30 o   7.3038   0.9810   62.349   11.538   64.251   24.680   61.816   13.052   6.9892   1.7651   7.6185   0.8566 -0.6292710 1.962001 
1 1 1    3   35    0 o   24.115   0.5258  561.063   20.218  544.253   22.434  633.769   46.655   23.275   0.4819   24.956   0.9347 -1.681103 1.051663 
1 1 1    3   35    1 o   9.0771   0.4890   82.793   8.8780   82.793   8.8780   0.0000   0.0000   9.0771   0.4890  ?   ?       ?      ? 
1 1 1    3   35    2 o   9.9019   0.4811   98.513   9.5274   98.513   9.5274   0.0000   0.0000   9.9019   0.4811  ?   ?       ?      ? 
1 1 1    3   35    3 o   11.733   0.4707  138.299   11.044  138.299   11.044   0.0000   0.0000   11.733   0.4707  ?   ?       ?      ? 
1 1 1    3   35    4 o   10.776   0.6776  117.272   14.604  117.272   14.604   0.0000   0.0000   10.776   0.6776  ?   ?       ?      ? 
1 1 1    3   35    5 o   37.020   0.7810  1388.89   57.828  1388.89   57.828   0.0000   0.0000   37.020   0.7810  ?   ?       ?      ? 
1 1 1    3   35    6 o   21.802   0.6458  479.808   28.161  479.808   28.161   0.0000   0.0000   21.802   0.6458  ?   ?       ?      ? 
1 1 1    3   35    7 o   17.711   0.6394  316.663   22.649  316.663   22.649   0.0000   0.0000   17.711   0.6394  ?   ?       ?      ? 
1 1 1    3   35    8 o   8.8828   0.7629   80.000   13.554   80.000   13.554   0.0000   0.0000   8.8828   0.7629  ?   ?       ?      ? 
1 1 1    3   35    9 o   6.9816   1.5681   53.485   21.360   53.485   21.360   0.0000   0.0000   6.9816   1.5681  ?   ?       ?      ? 
1 1 1    3   35   10 o   17.174   1.0540  303.211   36.204  303.211   36.204   0.0000   0.0000   17.174   1.0540  ?   ?       ?      ? 
1 1 1    3   35   11 o   6.3776   1.6420   45.083   21.069   45.083   21.069   0.0000   0.0000   6.3776   1.6420  ?   ?       ?      ? 
1 1 1    3   35   12 o   2.8493   1.2474  -2.1354   13.548  -2.1354   13.548   0.0000   0.0000   2.8493   1.2474  ?   ?       ?      ? 
1 1 1    3   35   13 o   8.3384   1.1842   72.313   19.749   72.313   19.749   0.0000   0.0000   8.3384   1.1842  ?   ?       ?      ? 
1 1 1    3   35   14 o   6.3076   1.4857   43.981   18.434   43.981   18.434   0.0000   0.0000   6.3076   1.4857  ?   ?       ?      ? 
1 1 1    3   35   15 o   2.4878   1.1358  -7.3121   12.569  -7.3121   12.569   0.0000   0.0000   2.4878   1.1358  ?   ?       ?      ? 
1 1 1    3   35   16 o   5.8901   1.2656   37.744   14.465   37.744   14.465   0.0000   0.0000   5.8901   1.2656  ?   ?       ?      ? 
1 1 1    3   35   17 o   12.302   0.7772  154.477   19.123  154.477   19.123   0.0000   0.0000   12.302   0.7772  ?   ?       ?      ? 
1 1 1    3   35   18 o   28.204   0.7322  810.972   41.299  810.972   41.299   0.0000   0.0000   28.204   0.7322  ?   ?       ?      ? 
1 1 1    3   35   19 o   10.028   0.8535  103.409   17.117  103.409   17.117   0.0000   0.0000   10.028   0.8535  ?   ?       ?      ? 
1 1 1    3   35   20 o   6.8804   1.0635   49.588   14.635   49.588   14.635   0.0000   0.0000   6.8804   1.0635  ?   ?       ?      ? 
1 1 1    3   35   21 o   8.2676   0.9515   71.218   15.733   71.218   15.733   0.0000   0.0000   8.2676   0.9515  ?   ?       ?      ? 
1 1 1    3   35   22 o   6.0721   1.2941   41.381   15.235   41.381   15.235   0.0000   0.0000   6.0721   1.2941  ?   ?       ?      ? 
1 1 1    3   35   23 o   6.0094   0.8347   39.202   9.5497   45.486   15.066   34.981   12.347   6.3925   1.2230   5.6262   1.1364 0.7662821 1.669446 
1 1 1    3   35   24 o   9.4033   0.5450   88.666   9.8690  102.327   16.792   81.458   12.198   9.9052   0.8476   8.9013   0.6852 1.003867 1.089936 
1 1 1    3   35   25 o   10.622   0.5239  110.614   10.822  147.877   17.999   89.516   13.543   11.942   0.7536   9.3024   0.7280 2.639607 1.047772 
1 1 1    3   35   26 o   6.8871   0.6693   47.066   8.8630   64.525   15.336   38.311   10.860   7.7610   0.9880   6.0132   0.9030 1.747776 1.338521 
1 1 1    3   35   27 o   3.7764   0.8963   14.036   7.5348   22.031   13.661   10.541   9.0330   4.3440   1.3904   3.2088   1.1313 1.135136 1.792535 
1 1 1    3   35   28 o   3.7487   1.0012   5.6298   8.3328   33.973   20.719   0.1608   9.1013   5.1245   1.7167   2.3729   1.0309 2.751623 2.002467 
1 1 1    3   36    0 o   11.183   0.5313  125.962   11.883  125.962   11.883   0.0000   0.0000   11.183   0.5313  ?   ?       ?      ? 
1 1 1    3   36    1 o   10.615   0.4755  113.320   10.094  113.320   10.094   0.0000   0.0000   10.615   0.4755  ?   ?       ?      ? 
1 1 1    3   36    2 o   17.274   0.4567  299.973   15.779  299.973   15.779   0.0000   0.0000   17.274   0.4567  ?   ?       ?      ? 
1 1 1    3   36    3 o   21.316   0.5469  457.843   23.316  457.843   23.316   0.0000   0.0000   21.316   0.5469  ?   ?       ?      ? 
1 1 1    3   36    4 o   19.189   0.6367  372.094   24.437  372.094   24.437   0.0000   0.0000   19.189   0.6367  ?   ?       ?      ? 
1 1 1    3   36    5 o   17.330   0.6471  303.629   22.429  303.629   22.429   0.0000   0.0000   17.330   0.6471  ?   ?       ?      ? 
1 1 1    3   36    6 o   25.928   0.6869  680.837   35.619  680.837   35.619   0.0000   0.0000   25.928   0.6869  ?   ?       ?      ? 
1 1 1    3   36    7 o   17.147   0.6370  297.323   21.846  297.323   21.846   0.0000   0.0000   17.147   0.6370  ?   ?       ?      ? 
1 1 1    3   36    8 o   16.928   0.6473  290.044   21.916  290.044   21.916   0.0000   0.0000   16.928   0.6473  ?   ?       ?      ? 
1 1 1    3   36    9 o   18.840   1.0388  366.501   39.144  366.501   39.144   0.0000   0.0000   18.840   1.0388  ?   ?       ?      ? 
1 1 1    3   36   10 o   8.4085   1.3452   74.687   22.623   74.687   22.623   0.0000   0.0000   8.4085   1.3452  ?   ?       ?      ? 
1 1 1    3   36   11 o   4.6918   1.6702   21.858   19.733   21.858   19.733   0.0000   0.0000   4.6918   1.6702  ?   ?       ?      ? 
1 1 1    3   36   12 o   5.5107   1.4177   33.535   15.714   33.535   15.714   0.0000   0.0000   5.5107   1.4177  ?   ?       ?      ? 
1 1 1    3   36   13 o   16.244   0.9583  272.061   31.134  272.061   31.134   0.0000   0.0000   16.244   0.9583  ?   ?       ?      ? 
1 1 1    3   36   14 f   16.906   0.6941  290.682   23.470  290.682   23.470   0.0000   0.0000   16.906   0.6941  ?   ?       ?      ? 
1 1 1    3   36   15 o   3.2835   1.3037   7.0332   12.781   7.0332   12.781   0.0000   0.0000   3.2835   1.3037  ?   ?       ?      ? 
1 1 1    3   36   16 o   21.422   0.7039  467.894   30.160  467.894   30.160   0.0000   0.0000   21.422   0.7039  ?   ?       ?      ? 
1 1 1    3   36   17 o   7.6730   0.9934   61.320   15.245   61.320   15.245   0.0000   0.0000   7.6730   0.9934  ?   ?       ?      ? 
1 1 1    3   36   18 o   19.293   0.7036  380.645   27.150  380.645   27.150   0.0000   0.0000   19.293   0.7036  ?   ?       ?      ? 
1 1 1    3   36   19 o   12.390   0.7742  158.257   19.185  158.257   19.185   0.0000   0.0000   12.390   0.7742  ?   ?       ?      ? 
1 1 1    3   36   20 o   6.2713   1.1955   43.592   14.447   43.592   14.447   0.0000   0.0000   6.2713   1.1955  ?   ?       ?      ? 
1 1 1    3   36   21 o   2.1610   1.0282 -13.6400   12.170 -13.6400   12.170   0.0000   0.0000   2.1610   1.0282  ?   ?       ?      ? 
1 1 1    3   36   22 o   10.602   0.8295  117.171   17.590  117.171   17.590   0.0000   0.0000   10.602   0.8295  ?   ?       ?      ? 
1 1 1    3   36   23 o   2.8815   0.8113   5.9521   6.3452   4.9403   12.785   6.2828   7.3089   3.0689   1.2719   2.6940   1.0074 0.3748682 1.622503 
1 1 1    3   36   24 o   8.1187   0.5639   62.387   8.6075   90.412   15.845   50.656   10.252   9.2591   0.8557   6.9783   0.7346 2.280800 1.127719 
1 1 1    3   36   25 o   8.2575   0.5766   68.416   9.0317   82.669   16.016   61.770   10.937   8.8081   0.9091   7.7070   0.7095 1.101072 1.153242 
1 1 1    3   36   26 o   5.3311   0.7841   28.964   7.4550   42.043   14.315   24.097   8.7327   6.0149   1.2314   4.6473   0.9708 1.367597 1.568104 
1 1 1    3   37    0 o   6.7557   0.9689   46.989   13.091   46.989   13.091   0.0000   0.0000   6.7557   0.9689  ?   ?       ?      ? 
1 1 1    3   37    1 o   16.329   0.4723  268.516   15.425  268.516   15.425   0.0000   0.0000   16.329   0.4723  ?   ?       ?      ? 
1 1 1    3   37    2 o   6.0435   0.6812   37.061   8.2341   37.061   8.2341   0.0000   0.0000   6.0435   0.6812  ?   ?       ?      ? 
1 1 1    3   37    3 o   12.196   0.7041  151.092   17.175  151.092   17.175   0.0000   0.0000   12.196   0.7041  ?   ?       ?      ? 
1 1 1    3   37    4 o   8.0847   0.8733   66.961   14.121   66.961   14.121   0.0000   0.0000   8.0847   0.8733  ?   ?       ?      ? 
1 1 1    3   37    5 o   2.8220   1.1072   5.2099   9.1158   5.2099   9.1158   0.0000   0.0000   2.8220   1.1072  ?   ?       ?      ? 
1 1 1    3   37    6 o   3.9585   1.2017   16.600   10.348   16.600   10.348   0.0000   0.0000   3.9585   1.2017  ?   ?       ?      ? 
1 1 1    3   37    7 o   5.6732   1.0590   34.354   11.574   34.354   11.574   0.0000   0.0000   5.6732   1.0590  ?   ?       ?      ? 
1 1 1    3   37    8 o   14.542   0.6478  214.504   18.840  214.504   18.840   0.0000   0.0000   14.542   0.6478  ?   ?       ?      ? 
1 1 1    3   37    9 o   17.217   1.0373  307.687   35.719  307.687   35.719   0.0000   0.0000   17.217   1.0373  ?   ?       ?      ? 
1 1 1    3   37   10 o   15.263   1.0605  242.535   32.374  242.535   32.374   0.0000   0.0000   15.263   1.0605  ?   ?       ?      ? 
1 1 1    3   37   11 o   11.292   1.1568  133.977   26.124  133.977   26.124   0.0000   0.0000   11.292   1.1568  ?   ?       ?      ? 
1 1 1    3   37   12 o   14.776   0.8897  225.194   26.292  225.194   26.292   0.0000   0.0000   14.776   0.8897  ?   ?       ?      ? 
1 1 1    3   37   13 o   7.4930   1.6003   63.936   23.254   63.936   23.254   0.0000   0.0000   7.4930   1.6003  ?   ?       ?      ? 
1 1 1    3   37   14 o   10.634   0.8296  116.515   17.643  116.515   17.643   0.0000   0.0000   10.634   0.8296  ?   ?       ?      ? 
1 1 1    3   37   15 o   7.4649   0.9451   58.112   14.110   58.112   14.110   0.0000   0.0000   7.4649   0.9451  ?   ?       ?      ? 
1 1 1    3   37   16 o   5.0974   1.2886   29.295   13.145   29.295   13.145   0.0000   0.0000   5.0974   1.2886  ?   ?       ?      ? 
1 1 1    3   37   17 o   3.4265   1.3104   10.098   12.531   10.098   12.531   0.0000   0.0000   3.4265   1.3104  ?   ?       ?      ? 
1 1 1    3   37   18 o   4.6481   1.3338   24.560   13.047   24.560   13.047   0.0000   0.0000   4.6481   1.3338  ?   ?       ?      ? 
1 1 1    3   37   19 o   5.5769   1.2797   35.326   13.970   35.326   13.970   0.0000   0.0000   5.5769   1.2797  ?   ?       ?      ? 
1 1 1    3   37   20 o   5.6203   1.3183   36.338   14.562   36.338   14.562   0.0000   0.0000   5.6203   1.3183  ?   ?       ?      ? 
1 1 1    3   37   21 o   10.012   0.8642  105.633   17.304  105.633   17.304   0.0000   0.0000   10.012   0.8642  ?   ?       ?      ? 
1 1 1    3   37   22 o   16.605   0.7294  286.958   24.224  286.958   24.224   0.0000   0.0000   16.605   0.7294  ?   ?       ?      ? 
1 1 1    3   37   23 o   8.0544   0.9750   69.956   15.705   69.956   15.705   0.0000   0.0000   8.0544   0.9750  ?   ?       ?      ? 
1 1 1    3   37   24 o   10.316   0.8494  113.376   17.525  113.376   17.525   0.0000   0.0000   10.316   0.8494  ?   ?       ?      ? 
1 1 1    3   38    0 o   10.401   0.7476  110.433   15.552  110.433   15.552   0.0000   0.0000   10.401   0.7476  ?   ?       ?      ? 
1 1 1    3   38    1 o   5.6047   0.6667   31.935   7.4737   31.935   7.4737   0.0000   0.0000   5.6047   0.6667  ?   ?       ?      ? 
1 1 1    3   38    2 o   8.6717   0.5704   76.120   9.8928   76.120   9.8928   0.0000   0.0000   8.6717   0.5704  ?   ?       ?      ? 
1 1 1    3   38    3 o   10.360   0.7397  109.553   15.326  109.553   15.326   0.0000   0.0000   10.360   0.7397  ?   ?       ?      ? 
1 1 1    3   38    4 o   7.9685   0.8581   65.302   13.676   65.302   13.676   0.0000   0.0000   7.9685   0.8581  ?   ?       ?      ? 
1 1 1    3   38    5 o   6.4362   1.0460   43.206   13.464   43.206   13.464   0.0000   0.0000   6.4362   1.0460  ?   ?       ?      ? 
1 1 1    3   38    6 o   3.0669   1.2519   4.7373   12.144   4.7373   12.144   0.0000   0.0000   3.0669   1.2519  ?   ?       ?      ? 
1 1 1    3   38    7 o   6.9487   1.0394   50.439   14.445   50.439   14.445   0.0000   0.0000   6.9487   1.0394  ?   ?       ?      ? 
1 1 1    3   38    8 o   20.060   0.6998  410.785   28.075  410.785   28.075   0.0000   0.0000   20.060   0.6998  ?   ?       ?      ? 
1 1 1    3   38    9 o   3.8753   1.5957   8.6662   19.943   8.6662   19.943   0.0000   0.0000   3.8753   1.5957  ?   ?       ?      ? 
1 1 1    3   38   10 o   14.137   1.1603  212.406   32.806  212.406   32.806   0.0000   0.0000   14.137   1.1603  ?   ?       ?      ? 
1 1 1    3   38   11 o   5.1209   1.2989   29.469   13.324   29.469   13.324   0.0000   0.0000   5.1209   1.2989  ?   ?       ?      ? 
1 1 1    3   38   12 o   17.118   0.9624  307.668   32.947  307.668   32.947   0.0000   0.0000   17.118   0.9624  ?   ?       ?      ? 
1 1 1    3   38   13 o   6.1051   1.7423   45.184   22.321   45.184   22.321   0.0000   0.0000   6.1051   1.7423  ?   ?       ?      ? 
1 1 1    3   38   14 o   23.333   0.7253  560.944   33.845  560.944   33.845   0.0000   0.0000   23.333   0.7253  ?   ?       ?      ? 
1 1 1    3   38   15 o   10.038   0.8880  105.488   17.828  105.488   17.828   0.0000   0.0000   10.038   0.8880  ?   ?       ?      ? 
1 1 1    3   38   16 o   19.086   0.7101  375.703   27.104  375.703   27.104   0.0000   0.0000   19.086   0.7101  ?   ?       ?      ? 
1 1 1    3   38   17 f   6.0467   1.1908   41.057   13.888   41.057   13.888   0.0000   0.0000   6.0467   1.1908  ?   ?       ?      ? 
1 1 1    3   38   18 o   10.256   0.8278  110.390   16.979  110.390   16.979   0.0000   0.0000   10.256   0.8278  ?   ?       ?      ? 
1 1 1    3   38   19 o   5.3558   1.3002   33.466   13.787   33.466   13.787   0.0000   0.0000   5.3558   1.3002  ?   ?       ?      ? 
1 1 1    3   38   20 o   14.468   0.7446  218.700   21.547  218.700   21.547   0.0000   0.0000   14.468   0.7446  ?   ?       ?      ? 
1 1 1    3   38   21 o   2.7041   1.1954  -0.7237   12.726  -0.7237   12.726   0.0000   0.0000   2.7041   1.1954  ?   ?       ?      ? 
1 1 1    3   38   22 o   2.2935   1.0792 -10.3161   12.721 -10.3161   12.721   0.0000   0.0000   2.2935   1.0792  ?   ?       ?      ? 
1 1 1    3   39    0 o   1.9841   0.9247  -7.6034   8.9752  -7.6034   8.9752   0.0000   0.0000   1.9841   0.9247  ?   ?       ?      ? 
1 1 1    3   39    1 f   7.1432   0.8571   52.875   12.245   52.875   12.245   0.0000   0.0000   7.1432   0.8571  ?   ?       ?      ? 
1 1 1    3   39    2 o   13.546   0.6774  187.718   18.353  187.718   18.353   0.0000   0.0000   13.546   0.6774  ?   ?       ?      ? 
1 1 1    3   39    3 o   3.1810   1.1910   8.7987   10.222   8.7987   10.222   0.0000   0.0000   3.1810   1.1910  ?   ?       ?      ? 
1 1 1    3   39    4 o   13.816   0.6971  195.736   19.262  195.736   19.262   0.0000   0.0000   13.816   0.6971  ?   ?       ?      ? 
1 1 1    3   39    5 o   4.5261   1.2647   22.961   11.892   22.961   11.892   0.0000   0.0000   4.5261   1.2647  ?   ?       ?      ? 
1 1 1    3   39    6 o   11.295   0.7574  131.615   17.109  131.615   17.109   0.0000   0.0000   11.295   0.7574  ?   ?       ?      ? 
1 1 1    3   39    7 o   11.855   1.0040  148.537   23.805  148.537   23.805   0.0000   0.0000   11.855   1.0040  ?   ?       ?      ? 
1 1 1    3   39    8 o   11.709   0.7857  141.932   18.399  141.932   18.399   0.0000   0.0000   11.709   0.7857  ?   ?       ?      ? 
1 1 1    3   39    9 o   8.0792   1.5244   75.588   23.729   75.588   23.729   0.0000   0.0000   8.0792   1.5244  ?   ?       ?      ? 
1 1 1    3   39   10 o   15.875   1.1252  270.877   35.727  270.877   35.727   0.0000   0.0000   15.875   1.1252  ?   ?       ?      ? 
1 1 1    3   39   11 o   11.732   0.8948  144.338   20.997  144.338   20.997   0.0000   0.0000   11.732   0.8948  ?   ?       ?      ? 
1 1 1    3   39   12 o   13.734   0.8919  198.106   24.499  198.106   24.499   0.0000   0.0000   13.734   0.8919  ?   ?       ?      ? 
1 1 1    3   39   13 o   12.999   1.1675  184.325   30.351  184.325   30.351   0.0000   0.0000   12.999   1.1675  ?   ?       ?      ? 
1 1 1    3   39   14 o   4.1678   1.5087   18.905   16.175   18.905   16.175   0.0000   0.0000   4.1678   1.5087  ?   ?       ?      ? 
1 1 1    3   39   15 o   9.4925   1.0500   97.565   19.934   97.565   19.934   0.0000   0.0000   9.4925   1.0500  ?   ?       ?      ? 
1 1 1    3   39   16 o   13.293   0.8603  186.871   22.871  186.871   22.871   0.0000   0.0000   13.293   0.8603  ?   ?       ?      ? 
1 1 1    3   39   17 o   3.0423   1.3598  -1.6433   16.930  -1.6433   16.930   0.0000   0.0000   3.0423   1.3598  ?   ?       ?      ? 
1 1 1    3   39   18 o   4.6589   1.6380   26.944   18.924   26.944   18.924   0.0000   0.0000   4.6589   1.6380  ?   ?       ?      ? 
1 1 1    3   39   19 o   9.2192   1.2463   97.154   22.980   97.154   22.980   0.0000   0.0000   9.2192   1.2463  ?   ?       ?      ? 
1 1 1    3   40    0 o   6.0746   0.9803   39.043   11.910   39.043   11.910   0.0000   0.0000   6.0746   0.9803  ?   ?       ?      ? 
1 1 1    3   40    1 o   3.8519   1.1784   16.328   9.9249   16.328   9.9249   0.0000   0.0000   3.8519   1.1784  ?   ?       ?      ? 
1 1 1    3   40    2 o   13.275   0.6825  181.236   18.121  181.236   18.121   0.0000   0.0000   13.275   0.6825  ?   ?       ?      ? 
1 1 1    3   40    3 o   11.352   0.7182  132.964   16.307  132.964   16.307   0.0000   0.0000   11.352   0.7182  ?   ?       ?      ? 
1 1 1    3   40    4 o   15.307   0.6845  241.156   20.956  241.156   20.956   0.0000   0.0000   15.307   0.6845  ?   ?       ?      ? 
1 1 1    3   40    5 o   11.549   0.7380  137.998   17.048  137.998   17.048   0.0000   0.0000   11.549   0.7380  ?   ?       ?      ? 
1 1 1    3   40    6 o   32.526   0.7757  1099.32   50.460  1099.32   50.460   0.0000   0.0000   32.526   0.7757  ?   ?       ?      ? 
1 1 1    3   40    7 o   4.7716   1.3258   26.307   13.106   26.307   13.106   0.0000   0.0000   4.7716   1.3258  ?   ?       ?      ? 
1 1 1    3   40    8 o   20.256   0.6956  424.166   28.181  424.166   28.181   0.0000   0.0000   20.256   0.6956  ?   ?       ?      ? 
1 1 1    3   40    9 o   11.841   1.2178  155.281   28.841  155.281   28.841   0.0000   0.0000   11.841   1.2178  ?   ?       ?      ? 
1 1 1    3   40   10 o   9.0784   1.4245   94.940   25.864   94.940   25.864   0.0000   0.0000   9.0784   1.4245  ?   ?       ?      ? 
1 1 1    3   40   11 o   8.5973   0.9890   79.457   17.005   79.457   17.005   0.0000   0.0000   8.5973   0.9890  ?   ?       ?      ? 
1 1 1    3   40   12 o   10.685   0.9372  122.107   20.027  122.107   20.027   0.0000   0.0000   10.685   0.9372  ?   ?       ?      ? 
1 1 1    3   40   13 o   7.1489   1.7321   65.671   24.505   65.671   24.505   0.0000   0.0000   7.1489   1.7321  ?   ?       ?      ? 
1 1 1    3   40   14 o   10.552   0.9422  120.098   19.884  120.098   19.884   0.0000   0.0000   10.552   0.9422  ?   ?       ?      ? 
1 1 1    3   40   15 o   6.2587   1.4541   48.067   17.855   48.067   17.855   0.0000   0.0000   6.2587   1.4541  ?   ?       ?      ? 
1 1 1    3   41    0 o   11.971   0.7166  148.956   17.158  148.956   17.158   0.0000   0.0000   11.971   0.7166  ?   ?       ?      ? 
1 1 1    3   41    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   41    2 o   6.0450   0.8591   38.623   10.387   38.623   10.387   0.0000   0.0000   6.0450   0.8591  ?   ?       ?      ? 
1 1 1    3   41    3 o   7.0969   0.8634   53.284   12.255   53.284   12.255   0.0000   0.0000   7.0969   0.8634  ?   ?       ?      ? 
1 1 1    3   41    4 o   2.5023   1.0867   0.1976   10.108   0.1976   10.108   0.0000   0.0000   2.5023   1.0867  ?   ?       ?      ? 
1 1 1    3   41    5 o   1.9423   0.9249 -11.0513   9.8911 -11.0513   9.8911   0.0000   0.0000   1.9423   0.9249  ?   ?       ?      ? 
1 1 1    3   41    6 o   6.1659   1.1013   42.668   13.082   42.668   13.082   0.0000   0.0000   6.1659   1.1013  ?   ?       ?      ? 
1 1 1    3   41    7 o   5.7209   1.1999   37.691   13.290   37.691   13.290   0.0000   0.0000   5.7209   1.1999  ?   ?       ?      ? 
1 1 1    3   41    8 o   9.8536   0.8375  103.050   16.506  103.050   16.506   0.0000   0.0000   9.8536   0.8375  ?   ?       ?      ? 
1 1 1    3   41    9 o   14.982   1.1460  251.045   34.340  251.045   34.340   0.0000   0.0000   14.982   1.1460  ?   ?       ?      ? 
1 1 1    3   41   10 o   7.4471   1.6601   70.990   24.096   70.990   24.096   0.0000   0.0000   7.4471   1.6601  ?   ?       ?      ? 
1 1 1    4    0    0 o   1.8341   0.6942   3.7161   3.9392  -0.4014   5.5314   7.9532   5.6111   1.3358   0.8672   2.3323   1.0842 -0.000000 0.000000 
1 1 1    4    0    1 o   18.830   0.6396  357.508   23.923  332.853   33.633  382.756   34.034   18.164   0.9314   19.497   0.8769 -0.000000 0.000000 
1 1 1    4    0    2 o   2.8275   0.7706   10.680   4.8930   4.4649   6.8699   17.079   6.9706   1.9106   1.1058   3.7443   1.0736 -0.000000 0.000000 
1 1 1    4    0    3 o   40.164   0.8416  1619.55   67.460  1643.53   95.272  1595.44   95.535   40.464   1.1795   39.863   1.2008 -0.000000 0.000000 
1 1 1    4    0    4 o   32.439   0.7622  1056.93   49.304  1021.88   69.689  1092.04   69.765   31.897   1.0953   32.981   1.0601 -0.000000 0.000000 
1 1 1    4    0    5 o   45.384   0.9004  2066.94   81.570  2099.19  115.182  2034.49  115.534   45.742   1.2612   45.027   1.2853 -0.000000 0.000000 
1 1 1    4    0    6 o   27.606   0.7208  766.360   39.619  811.555   56.016  721.121   56.043   28.428   0.9879   26.784   1.0499 -0.000000 0.000000 
1 1 1    4    0    7 o   12.222   0.6512  152.084   15.673  164.079   22.290  140.355   22.042   12.715   0.8864   11.729   0.9541 -0.000000 0.000000 
1 1 1    4    0    8 o   25.091   0.7078  636.172   35.100  727.978   49.675  544.637   49.602   26.926   0.9249   23.255   1.0716 -0.000000 0.000000 
1 1 1    4    0    9 f   37.492   0.8118  1411.05   60.743  1416.92   85.820  1405.16   85.988   37.571   1.1445   37.414   1.1516 -0.000000 0.000000 
1 1 1    4    0   10 o   15.665   0.6543  248.176   20.329  256.051   28.856  240.418   28.643   15.916   0.9134   15.413   0.9371 -0.000000 0.000000 
1 1 1    4    0   11 o   24.687   0.6953  613.685   34.155  654.803   48.458  573.093   48.147   25.518   0.9525   23.856   1.0133 -0.000000 0.000000 
1 1 1    4    0   12 o   17.612   0.6613  313.287   23.138  313.078   33.028  313.490   32.425   17.604   0.9443   17.619   0.9260 -0.000000 0.000000 
1 1 1    4    0   13 o   8.4456   0.7811   75.091   12.319   88.935   17.840   62.474   17.030   9.2669   0.9912   7.6244   1.2075 -0.000000 0.000000 
1 1 1    4    0   14 o   11.133   0.6973  127.062   15.236  131.581   21.561  122.553   21.534   11.340   0.9668   10.925   1.0051 -0.000000 0.000000 
1 1 1    4    0   15 o   26.213   0.7099  691.143   37.085  710.866   52.811  671.954   52.090   26.584   0.9964   25.841   1.0114 -0.000000 0.000000 
1 1 1    4    0   16 o   77.683   1.3124  6071.22  203.619  5985.94  288.313  6156.07  287.609   77.133   1.8714   78.232   1.8405 -0.000000 0.000000 
1 1 1    4    0   17 o   22.250   0.6890  498.507   30.516  490.958   43.539  505.797   42.784   22.081   0.9904   22.419   0.9582 -0.000000 0.000000 
1 1 1    4    0   18 o   11.337   0.7377  132.055   16.348  120.829   23.027  143.464   23.213   10.826   1.0888   11.849   0.9957 -0.000000 0.000000 
1 1 1    4    0   19 o   79.404   1.8876  6332.57  299.382  6332.57  299.382   0.0000   0.0000   79.404   1.8876   79.404   1.8876 -0.000000 0.000000 
1 1 1    4    0   20 o  105.814   2.4159 11262.13  510.662 11262.13  510.662   0.0000   0.0000  105.814   2.4159  105.814   2.4159 -0.000000 0.000000 
1 1 1    4    0   21 o   63.805   1.5919  4085.83  202.859  4085.83  202.859   0.0000   0.0000   63.805   1.5919   63.805   1.5919 -0.000000 0.000000 
1 1 1    4    0   22 o   92.588   2.1407  8617.15  395.929   0.0000   0.0000  8617.15  395.929   92.588   2.1407   92.588   2.1407 -0.000000 0.000000 
1 1 1    4    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   24 o   36.915   1.1384  1368.13   83.867  1368.13   83.867   0.0000   0.0000   36.915   1.1384   36.915   1.1384 -0.000000 0.000000 
1 1 1    4    0   25 o   45.507   0.8987  2075.11   81.719  2075.11   81.719   0.0000   0.0000   45.507   0.8987   45.507   0.8987 -0.000000 0.000000 
1 1 1    4    0   26 o   14.971   0.7765  226.089   23.107  226.089   23.107   0.0000   0.0000   14.971   0.7765   14.971   0.7765 -0.000000 0.000000 
1 1 1    4    0   27 o   47.628   0.9236  2273.45   87.899  2273.45   87.899   0.0000   0.0000   47.628   0.9236   47.628   0.9236 -0.000000 0.000000 
1 1 1    4    0   28 o   9.9917   1.0311  103.157   20.102  103.157   20.102   0.0000   0.0000   9.9917   1.0311   9.9917   1.0311 -0.000000 0.000000 
1 1 1    4    0   29 o   15.366   0.7910  238.287   24.161  238.287   24.161   0.0000   0.0000   15.366   0.7910   15.366   0.7910 -0.000000 0.000000 
1 1 1    4    0   30 o   15.143   0.7926  231.533   23.853  231.533   23.853   0.0000   0.0000   15.143   0.7926   15.143   0.7926 -0.000000 0.000000 
1 1 1    4    0   31 o   1.5289   1.0890 -20.9220   14.601 -20.9220   14.601   0.0000   0.0000   1.5289   1.0890   1.5289   1.0890 -0.000000 0.000000 
1 1 1    4    0   32 f   9.7916   1.0181   99.264   19.444   99.264   19.444   0.0000   0.0000   9.7916   1.0181   9.7916   1.0181 -0.000000 0.000000 
1 1 1    4    0   33 o   16.084   0.7804  261.033   24.969  261.033   24.969   0.0000   0.0000   16.084   0.7804   16.084   0.7804 -0.000000 0.000000 
1 1 1    4    0   34 o   2.5265   1.5706   4.2822   15.974   4.2822   15.974   0.0000   0.0000   2.5265   1.5706   2.5265   1.5706 -0.000000 0.000000 
1 1 1    4    0   35 o   7.1070   1.3595   56.004   17.275   56.004   17.275   0.0000   0.0000   7.1070   1.3595   7.1070   1.3595 -0.000000 0.000000 
1 1 1    4    0   36 o   22.350   0.7352  502.447   32.784  502.447   32.784   0.0000   0.0000   22.350   0.7352   22.350   0.7352 -0.000000 0.000000 
1 1 1    4    0   37 o   30.587   0.7669  940.214   46.849  940.214   46.849   0.0000   0.0000   30.587   0.7669   30.587   0.7669 -0.000000 0.000000 
1 1 1    4    0   38 o   19.690   1.0466  393.276   40.950  393.276   40.950   0.0000   0.0000   19.690   1.0466   19.690   1.0466 -0.000000 0.000000 
1 1 1    4    0   39 o   8.5752   1.1887   78.201   19.269   78.201   19.269   0.0000   0.0000   8.5752   1.1887   8.5752   1.1887 -0.000000 0.000000 
1 1 1    4    0   40 o   6.4358   2.2419   55.234   26.085   55.234   26.085   0.0000   0.0000   6.4358   2.2419   6.4358   2.2419 -0.000000 0.000000 
1 1 1    4    0   41 o   11.982   1.4297  151.492   32.974  151.492   32.974   0.0000   0.0000   11.982   1.4297   11.982   1.4297 -0.000000 0.000000 
1 1 1    4    0   42 o   3.5032   2.0613   15.102   24.527   15.102   24.527   0.0000   0.0000   3.5032   2.0613   3.5032   2.0613 -0.000000 0.000000 
1 1 1    4    0   43 o   30.253   1.0950  928.494   66.053  928.494   66.053   0.0000   0.0000   30.253   1.0950   30.253   1.0950 -0.000000 0.000000 
1 1 1    4    0   44 o   4.9986   2.3223   38.267   25.742   38.267   25.742   0.0000   0.0000   4.9986   2.3223   4.9986   2.3223 -0.000000 0.000000 
1 1 1    4    0   45 o   23.790   0.7612  571.837   36.136  571.837   36.136   0.0000   0.0000   23.790   0.7612   23.790   0.7612 -0.000000 0.000000 
1 1 1    4    0   46 o   18.967   0.7734  364.756   29.228  364.756   29.228   0.0000   0.0000   18.967   0.7734   18.967   0.7734 -0.000000 0.000000 
1 1 1    4    0   47 o   11.699   0.9485  141.578   21.858  141.578   21.858   0.0000   0.0000   11.699   0.9485   11.699   0.9485 -0.000000 0.000000 
1 1 1    4    0   48 o   4.1243   1.9113   26.345   17.432   26.345   17.432   0.0000   0.0000   4.1243   1.9113   4.1243   1.9113 -0.000000 0.000000 
1 1 1    4    0   49 o   12.338   0.9025  157.754   21.996  157.754   21.996   0.0000   0.0000   12.338   0.9025   12.338   0.9025 -0.000000 0.000000 
1 1 1    4    0   50 o   2.8260   1.6569   11.066   15.748   11.066   15.748   0.0000   0.0000   2.8260   1.6569   2.8260   1.6569 -0.000000 0.000000 
1 1 1    4    0   51 o   5.0675   1.7919   36.232   16.512   36.232   16.512   0.0000   0.0000   5.0675   1.7919   5.0675   1.7919 -0.000000 0.000000 
1 1 1    4    0   52 o   4.8649   1.8108   34.663   16.391   34.663   16.391   0.0000   0.0000   4.8649   1.8108   4.8649   1.8108 -0.000000 0.000000 
1 1 1    4    1    0 o   31.415   0.5112  988.126   32.115  1001.94   45.506  974.416   45.329   31.634   0.7192   31.196   0.7265 0.4379482 1.022309 
1 1 1    4    1    1 o   36.257   0.5548  1316.37   40.224  1289.68   56.804  1343.22   56.966   35.887   0.7914   36.626   0.7777 -0.7381973 1.109561 
1 1 1    4    1    2 f   22.374   0.4727  501.094   21.148  492.453   29.935  509.703   29.880   22.181   0.6748   22.567   0.6620 -0.3855228 0.9453091 
1 1 1    4    1    3 o   39.360   0.5864  1551.22   46.158  1517.59   65.258  1584.89   65.295   38.933   0.8381   39.788   0.8205 -0.8549576 1.172897 
1 1 1    4    1    4 o   72.728   0.8792  5301.16  127.876  5266.11  180.813  5336.24  180.874   72.487   1.2472   72.969   1.2394 -0.4820480 1.758304 
1 1 1    4    1    5 o   20.358   0.4667  414.706   18.997  422.902   26.856  406.499   26.875   20.559   0.6532   20.156   0.6667 0.4028835 0.9333096 
1 1 1    4    1    6 o   2.5958   0.6220   6.2190   3.8513   5.7124   5.4645   6.7191   5.4288   2.5324   0.8808   2.6591   0.8784 -0.1266792 1.243902 
1 1 1    4    1    7 o   17.861   0.4588  319.293   16.382  330.781   23.153  307.774   23.183   18.183   0.6367   17.539   0.6609 0.6440754 0.9176615 
1 1 1    4    1    8 o   3.3508   0.6574   11.569   4.5812   12.962   6.4363   10.138   6.5220   3.5319   0.9066   3.1698   0.9522 0.3620200 1.314721 
1 1 1    4    1    9 o   21.166   0.4723  448.358   19.994  455.667   28.275  441.049   28.276   21.339   0.6625   20.994   0.6734 0.3453121 0.9446884 
1 1 1    4    1   10 o   12.795   0.4579  163.905   11.712  157.476   16.537  170.374   16.590   12.543   0.6592   13.047   0.6358 -0.5039930 0.9158766 
1 1 1    4    1   11 o   28.812   0.5122  831.941   29.492  794.568   41.732  869.227   41.683   28.164   0.7409   29.459   0.7075 -1.295687 1.024412 
1 1 1    4    1   12 o   22.889   0.4802  525.015   21.970  547.425   31.084  502.645   31.056   23.378   0.6648   22.399   0.6932 0.9781876 0.9604955 
1 1 1    4    1   13 o   35.216   0.5540  1243.13   39.013  1218.24   55.165  1268.04   55.180   34.862   0.7912   35.569   0.7757 -0.7069740 1.107984 
1 1 1    4    1   14 o   17.963   0.4654  323.133   16.719  321.119   23.663  325.140   23.625   17.907   0.6607   18.019   0.6556 -0.1119804 0.9307839 
1 1 1    4    1   15 o   12.530   0.4769  157.472   11.926  168.490   16.827  146.352   16.905   12.971   0.6486   12.088   0.6993 0.8835154 0.9537676 
1 1 1    4    1   16 o   6.6290   0.6077   44.067   8.0491   42.661   11.523   45.407   11.249   6.5253   0.8829   6.7327   0.8354 -0.2074156 1.215476 
1 1 1    4    1   17 o   12.953   0.4852  167.938   12.563  174.139   17.827  161.819   17.707   13.190   0.6758   12.715   0.6963 0.4754829 0.9703026 
1 1 1    4    1   18 o   73.978   0.8872  5487.46  131.273  5476.40  185.624  5498.51  185.670   73.903   1.2559   74.052   1.2536 -0.1493835 1.774489 
1 1 1    4    1   19 o   84.153   1.4004  7123.74  235.678  7024.63  333.123  7223.07  333.476   83.564   1.9932   84.742   1.9676 -1.178535 2.800780 
1 1 1    4    1   20 o   61.498   1.0938  3795.32  134.528  3781.98  190.173  3808.68  190.330   61.389   1.5489   61.606   1.5447 -0.2168770 2.187541 
1 1 1    4    1   21 o   26.839   0.7284  722.365   39.025  773.335   55.147  671.236   55.233   27.790   0.9922   25.888   1.0668 1.902151 1.456894 
1 1 1    4    1   22 o   24.734   0.7049  612.732   34.865  597.641   49.115  628.060   49.501   24.427   1.0053   25.042   0.9884 -0.6146107 1.409823 
1 1 1    4    1   23 o   63.503   1.1087  4041.28  140.806  4041.28  140.806   0.0000   0.0000   63.503   1.1087  ?   ?       ?      ? 
1 1 1    4    1   24 o   49.411   1.3214  2448.91  130.585  2448.91  130.585   0.0000   0.0000   49.411   1.3214  ?   ?       ?      ? 
1 1 1    4    1   25 o   50.081   0.6739  2515.17   67.411  2361.52   95.272  2669.22   95.396   48.545   0.9813   51.617   0.9241 -3.071896 1.347885 
1 1 1    4    1   26 o   60.926   0.7657  3722.23   93.302  3728.73  131.977  3715.73  131.921   60.980   1.0821   60.873   1.0836 0.1066093 1.531392 
1 1 1    4    1   27 o   17.092   0.5416  292.613   18.508  294.109   25.837  291.037   26.524   17.137   0.7538   17.047   0.7780 0.9054565E-01 1.083294 
1 1 1    4    1   28 o   26.541   0.5296  705.895   28.100  729.610   39.788  682.296   39.691   26.986   0.7372   26.095   0.7605 0.8912239 1.059158 
1 1 1    4    1   29 o   16.660   0.5456  278.359   18.169  284.830   25.517  271.703   25.878   16.857   0.7568   16.463   0.7859 0.3945446 1.091109 
1 1 1    4    1   30 o   23.556   0.5212  556.538   24.522  592.969   34.862  520.860   34.499   24.321   0.7167   22.791   0.7569 1.529966 1.042362 
1 1 1    4    1   31 o   12.068   0.6142  146.194   14.811  154.950   21.217  137.871   20.685   12.422   0.8540   11.715   0.8828 0.7062445 1.228317 
1 1 1    4    1   32 o   20.360   0.5203  416.092   21.185  407.822   29.971  424.350   29.949   20.157   0.7434   20.563   0.7282 -0.4059544 1.040663 
1 1 1    4    1   33 o   26.429   0.5271  701.227   27.850  724.482   39.427  678.069   39.346   26.868   0.7337   25.990   0.7569 0.8778610 1.054184 
1 1 1    4    1   34 o   27.581   0.5299  764.498   29.204  803.890   41.413  725.531   41.189   28.291   0.7319   26.871   0.7664 1.419830 1.059754 
1 1 1    4    1   35 o   33.500   0.5575  1128.00   37.326  1075.26   52.657  1181.26   52.917   32.709   0.8049   34.291   0.7716 -1.581360 1.115021 
1 1 1    4    1   36 o   3.9885   1.0514   12.434   11.299   15.100   15.784   9.6308   16.183   4.1587   1.4923   3.8183   1.4815 0.3404214 2.102871 
1 1 1    4    1   37 o   19.106   0.5352  367.230   20.448  356.556   28.800  378.082   29.037   18.825   0.7649   19.387   0.7489 -0.5623703 1.070495 
1 1 1    4    1   38 o   19.588   0.5366  386.771   20.956  423.978   29.735  350.055   29.538   20.531   0.7241   18.645   0.7921 1.886120 1.073220 
1 1 1    4    1   39 o   26.914   0.5364  729.263   28.869  715.399   40.823  743.132   40.830   26.656   0.7657   27.172   0.7513 -0.5151825 1.072771 
1 1 1    4    1   40 o   15.746   0.8293  252.173   25.964  289.734   37.477  217.505   36.005   16.887   1.1096   14.605   1.2326 2.282385 1.658513 
1 1 1    4    1   41 o   6.1448   1.2771   38.905   18.582   12.453   27.188   62.093   25.455   4.7046   1.8902   7.5851   1.7179 -2.880538 2.554180 
1 1 1    4    1   42 o   11.328   0.9867  134.436   21.949  154.884   30.119  111.277   32.053   12.301   1.2243   10.355   1.5477 1.945738 1.973383 
1 1 1    4    1   43 o   16.134   0.7965  266.459   25.651  285.288   36.308  247.696   36.245   16.716   1.0860   15.552   1.1653 1.164392 1.592931 
1 1 1    4    1   44 o   7.1463   1.2831   56.755   18.636   43.875   26.290   69.765   26.422   6.3216   1.9145   7.9709   1.7088 -1.649306 2.566178 
1 1 1    4    1   45 o   3.3631   1.0155   0.1762   12.279  -5.9567   17.437   6.2088   17.294   3.0835   1.3790   3.6427   1.4913 -0.5592012 2.031094 
1 1 1    4    1   46 o   8.8439   0.8068   81.918   14.093   67.845   19.985   95.840   19.877   8.0516   1.2411   9.6361   1.0314 -1.584542 1.613686 
1 1 1    4    1   47 o   8.1553   0.8851   72.136   13.616   92.525   19.307   51.960   19.206   9.4527   1.0213   6.8580   1.4458 2.594698 1.770136 
1 1 1    4    1   48 o   11.319   0.6554  132.650   14.826  129.309   21.218  135.838   20.724   11.170   0.9497   11.468   0.9035 -0.2976208 1.310871 
1 1 1    4    1   49 o   5.7081   1.0569   37.683   12.226   35.306   17.540   39.929   17.049   5.5184   1.5339   5.8979   1.4545 -0.3795500 2.113883 
1 1 1    4    1   50 o   4.1500   1.0491   16.735   11.572   26.888   16.609   7.1559   16.133   4.8235   1.5320   3.4765   1.4338 1.346955 2.098240 
1 1 1    4    1   51 o   9.1218   0.7221   89.495   13.170   92.204   18.706   86.833   18.546   9.2660   1.0094   8.9775   1.0329 0.2884865 1.444245 
1 1 1    4    1   52 o   4.6463   1.0582   26.010   11.476   33.425   16.277   18.684   16.181   5.2066   1.4885   4.0860   1.5044 1.120615 2.116343 
1 1 1    4    2    0 o   62.837   0.7729  3958.25   97.134  3920.47  137.283  3996.12  137.455   62.537   1.0976   63.138   1.0885 -0.6017380 1.545849 
1 1 1    4    2    1 o   41.067   0.5918  1688.77   48.603  1672.90   68.645  1704.73   68.825   40.873   0.8397   41.261   0.8340 -0.3872948 1.183532 
1 1 1    4    2    2 o   40.667   0.5938  1656.10   48.279  1705.46   68.369  1606.99   68.186   41.272   0.8283   40.061   0.8510 1.210552 1.187548 
1 1 1    4    2    3 o   19.429   0.4605  377.786   17.889  387.138   25.311  368.451   25.287   19.670   0.6434   19.189   0.6589 0.4809113 0.9209374 
1 1 1    4    2    4 o   12.551   0.4426  157.801   11.085  144.999   15.634  170.740   15.718   12.038   0.6494   13.064   0.6016 -1.025434 0.8851981 
1 1 1    4    2    5 o   62.352   0.7828  3895.23   97.542  3718.89  137.888  4071.86  138.003   60.936   1.1314   63.767   1.0821 -2.830414 1.565573 
1 1 1    4    2    6 o   68.198   0.8359  4658.50  114.006  4693.36  161.286  4623.70  161.173   68.453   1.1781   67.943   1.1861 0.5106354 1.671730 
1 1 1    4    2    7 o   12.330   0.4523  152.527   11.108  136.905   15.723  168.091   15.694   11.697   0.6721   12.962   0.6054 -1.264670 0.9045188 
1 1 1    4    2    8 o   94.388   1.0904  8937.25  205.843  8863.57  290.993  9011.04  291.218   93.998   1.5479   94.779   1.5363 -0.7809753 2.180861 
1 1 1    4    2    9 o   33.018   0.5398  1091.57   35.627  1052.25   50.347  1131.02   50.422   32.422   0.7764   33.614   0.7500 -1.192711 1.079531 
1 1 1    4    2   10 o   31.216   0.5272  975.804   32.916  973.321   46.623  978.272   46.478   31.176   0.7477   31.255   0.7435 -0.7944298E-01 1.054477 
1 1 1    4    2   11 o   24.233   0.4866  588.273   23.579  573.799   33.388  602.672   33.303   23.935   0.6975   24.531   0.6788 -0.5958347 0.9732708 
1 1 1    4    2   12 o   32.257   0.5342  1042.88   34.458  1068.50   48.764  1017.33   48.697   32.653   0.7467   31.860   0.7642 0.7930279 1.068459 
1 1 1    4    2   13 o   11.607   0.4725  135.137   10.943  124.051   15.444  146.314   15.508   11.128   0.6939   12.087   0.6415 -0.9589176 0.9450251 
1 1 1    4    2   14 o   7.9744   0.5338   63.722   8.5120   64.780   12.012   62.654   12.064   8.0411   0.7469   7.9077   0.7628 0.1334105 1.067580 
1 1 1    4    2   15 o   40.501   0.5939  1645.38   48.040  1539.38   67.826  1752.08   68.052   39.188   0.8654   41.814   0.8137 -2.625587 1.187898 
1 1 1    4    2   16 o   51.266   0.6811  2634.71   69.808  2717.85   98.675  2551.41   98.772   52.078   0.9474   50.455   0.9788 1.623428 1.362203 
1 1 1    4    2   17 o   52.918   0.6943  2805.34   73.479  2772.72  103.854  2838.03  103.976   52.609   0.9870   53.226   0.9767 -0.6169891 1.388608 
1 1 1    4    2   18 o   22.171   0.6072  497.806   25.124  508.343   30.645  476.205   43.876   22.538   0.6799   21.803   1.0062 0.7341728 1.214337 
1 1 1    4    2   19 o   30.743   0.6561  955.510   37.758  973.051   46.147  919.983   65.675   31.181   0.7400   30.305   1.0836 0.8762646 1.312144 
1 1 1    4    2   20 o   48.658   0.9361  2374.34   91.072  2431.73  128.523  2316.45  129.070   49.251   1.3048   48.066   1.3426 1.185127 1.872200 
1 1 1    4    2   21 o   30.140   1.0619  909.862   64.012   0.0000   0.0000  909.862   64.012  ?   ?    30.140   1.0619      ?      ? 
1 1 1    4    2   22 o   46.802   1.2942  2196.36  121.147   0.0000   0.0000  2196.36  121.147  ?   ?    46.802   1.2942      ?      ? 
1 1 1    4    2   23 o   29.611   0.7375  877.645   43.678  877.645   43.678   0.0000   0.0000   29.611   0.7375  ?   ?       ?      ? 
1 1 1    4    2   24 o   15.795   0.7519  249.748   23.755  249.748   23.755   0.0000   0.0000   15.795   0.7519  ?   ?       ?      ? 
1 1 1    4    2   25 o   37.233   0.6927  1377.26   48.934  1352.30   60.060  1426.56   84.398   36.747   0.8172   37.719   1.1188 -0.9717560 1.385455 
1 1 1    4    2   26 o   24.883   0.5222  619.596   25.968  653.672   37.180  587.143   36.283   25.551   0.7276   24.215   0.7492 1.336054 1.044345 
1 1 1    4    2   27 o   38.249   0.5846  1465.78   44.713  1487.27   63.094  1444.10   63.375   38.532   0.8187   37.967   0.8346 0.5645828 1.169137 
1 1 1    4    2   28 o   36.189   0.5732  1313.12   41.467  1353.99   58.533  1271.95   58.754   36.756   0.7962   35.622   0.8247 1.133808 1.146344 
1 1 1    4    2   29 o   19.345   0.5214  375.190   20.166  383.131   28.370  367.081   28.669   19.553   0.7255   19.137   0.7490 0.4152927 1.042783 
1 1 1    4    2   30 o   36.268   0.5717  1319.64   41.451  1273.00   58.401  1366.98   58.843   35.620   0.8198   36.915   0.7970 -1.294800 1.143358 
1 1 1    4    2   31 o   5.3964   1.0056   29.697   11.824   13.745   16.541   46.369   16.910   4.1306   1.5210   6.6621   1.3158 -2.531498 2.011165 
1 1 1    4    2   32 o   11.736   0.6184  138.454   14.514  135.284   20.488  141.647   20.563   11.601   0.8831   11.872   0.8660 -0.2708511 1.236856 
1 1 1    4    2   33 o   12.152   0.6161  148.800   14.930  136.707   21.231  160.629   20.999   11.660   0.9104   12.645   0.8303 -0.9849405 1.232213 
1 1 1    4    2   34 o   15.935   0.6515  251.137   19.904  271.522   33.865  240.379   24.602   16.406   1.0321   15.464   0.7955 0.9421158 1.303078 
1 1 1    4    2   35 o   13.590   0.5844  186.016   15.840  170.553   22.424  201.419   22.380   13.022   0.8610   14.158   0.7903 -1.135744 1.168729 
1 1 1    4    2   36 o   20.627   0.5225  427.726   21.554  433.066   30.670  422.515   30.298   20.754   0.7389   20.499   0.7390 0.2544117 1.045039 
1 1 1    4    2   37 o   6.0339   1.0180   38.893   12.263   29.463   17.452   48.088   17.234   5.3069   1.5484   6.7609   1.3219 -1.453996 2.035913 
1 1 1    4    2   38 o   10.818   0.6673  118.672   14.304   99.367   20.069  138.605   20.392   9.9120   1.0124   11.724   0.8697 -1.811838 1.334629 
1 1 1    4    2   39 o   15.190   0.7217  235.701   20.182  227.826   36.182  239.257   24.316   14.967   1.2087   15.412   0.7888 -0.4450016 1.443339 
1 1 1    4    2   40 o   6.7674   1.1692   48.079   15.059   52.768   25.969   45.703   18.484   6.9855   1.8350   6.5492   1.4495 0.4363170 2.338458 
1 1 1    4    2   41 o   8.1415   1.2746   72.144   20.319   87.369   28.775   57.002   28.695   9.0490   1.6508   7.2340   1.9424 1.815074 2.549113 
1 1 1    4    2   42 o   16.652   0.7966  280.727   26.425  252.169   35.703  315.326   39.297   15.720   1.1356   17.584   1.1174 -1.864311 1.593154 
1 1 1    4    2   43 o   12.566   0.8857  162.386   22.212  175.993   31.677  149.225   31.154   13.096   1.2094   12.036   1.2942 1.059240 1.771323 
1 1 1    4    2   44 o   13.618   0.8510  191.656   23.125  177.800   32.794  205.362   32.615   13.111   1.2506   14.126   1.1545 -1.014286 1.702011 
1 1 1    4    2   45 o   9.5972   0.9204   98.034   16.635  102.615   20.673   89.620   28.017   9.9949   1.0342   9.1994   1.5228 0.7955132 1.840743 
1 1 1    4    2   46 o   17.747   0.5603  320.969   19.885  321.366   28.226  320.578   28.018   17.756   0.7948   17.737   0.7898 0.1969147E-01 1.120515 
1 1 1    4    2   47 o   5.9875   1.0543   40.076   12.603   36.705   18.090   43.255   17.568   5.7272   1.5441   6.2479   1.4360 -0.5206523 2.108640 
1 1 1    4    2   48 o   6.5890   1.0044   48.459   12.854   52.536   18.287   44.479   18.071   6.8881   1.3756   6.2900   1.4640 0.5980630 2.008845 
1 1 1    4    2   49 o   8.4651   0.7940   76.376   13.439   78.919   19.161   73.914   18.854   8.6084   1.1129   8.3218   1.1328 0.2865601 1.588032 
1 1 1    4    2   50 o   9.4106   0.7233   94.122   13.610   94.979   19.089   93.236   19.410   9.4619   1.0087   9.3594   1.0369 0.1024446 1.446633 
1 1 1    4    2   51 o   9.3339   0.7200   93.674   13.416   86.528   18.739  101.187   19.215   8.9501   1.0469   9.7177   0.9886 -0.7675848 1.439925 
1 1 1    4    2   52 o   3.3899   0.9982   7.4921   11.261   4.7379   15.993   10.200   15.858   3.2473   1.3880   3.5325   1.4350 -0.2851980 1.996464 
1 1 1    4    3    0 o  114.475   1.2834 13180.24  293.754 12819.67  415.047 13542.14  415.817  112.898   1.8382  116.052   1.7915 -3.154388 2.566766 
1 1 1    4    3    1 o   12.388   0.4282  153.660   10.600  146.818   15.030  160.430   14.951   12.113   0.6204   12.663   0.5904 -0.5494366 0.8564140 
1 1 1    4    3    2 o   48.527   0.6554  2357.90   63.612  2351.48   90.059  2364.30   89.862   48.461   0.9292   48.593   0.9246 -0.1322250 1.310856 
1 1 1    4    3    3 o   37.396   0.5709  1399.82   42.692  1367.65   60.352  1432.04   60.398   36.965   0.8163   37.826   0.7984 -0.8609161 1.141828 
1 1 1    4    3    4 o   23.694   0.4840  562.451   22.896  599.560   32.342  525.165   32.419   24.479   0.6606   22.910   0.7075 1.569920 0.9679874 
1 1 1    4    3    5 o   77.743   0.9270  6056.06  144.132  6007.73  203.820  6104.40  203.848   77.432   1.3161   78.054   1.3058 -0.6217117 1.854003 
1 1 1    4    3    6 o  143.520   1.5965 20721.66  458.240 20994.83  648.044 20448.47  648.055  144.472   2.2428  142.568   2.2728 1.903442 3.193080 
1 1 1    4    3    7 o   75.259   0.9027  5675.42  135.874  5694.25  192.131  5656.60  192.180   75.384   1.2743   75.134   1.2789 0.2501907 1.805432 
1 1 1    4    3    8 o   19.757   0.4673  391.134   18.419  359.028   26.006  423.452   26.091   18.942   0.6865   20.572   0.6341 -1.630402 0.9345514 
1 1 1    4    3    9 o   49.964   0.6719  2501.22   67.130  2551.43   94.931  2451.00   94.941   50.467   0.9405   49.462   0.9597 1.005028 1.343762 
1 1 1    4    3   10 o   57.751   0.7415  3348.88   85.517  3143.58  120.973  3553.94  120.905   55.974   1.0806   59.527   1.0155 -3.552906 1.482920 
1 1 1    4    3   11 o   27.798   0.5060  774.169   28.130  790.968   39.844  757.475   39.719   28.099   0.7090   27.497   0.7222 0.6022720 1.012080 
1 1 1    4    3   12 o   74.890   0.9003  5643.63  134.845  5644.81  190.714  5642.46  190.686   74.898   1.2732   74.882   1.2732 0.1568604E-01 1.800579 
1 1 1    4    3   13 o   44.028   0.6214  1944.01   54.705  1992.97   77.348  1895.00   77.380   44.584   0.8674   43.471   0.8900 1.112640 1.242811 
1 1 1    4    3   14 f   60.060   0.7591  3621.45   91.174  3572.73  128.845  3670.31  129.035   59.654   1.0799   60.466   1.0670 -0.8119431 1.518137 
1 1 1    4    3   15 o   5.2076   0.7126   28.173   7.2107   35.163   10.145   21.037   10.251   5.9233   0.8564   4.4918   1.1393 1.431511 1.425270 
1 1 1    4    3   16 o   16.539   0.4706  273.826   15.564  279.217   22.020  268.443   22.003   16.702   0.6592   16.376   0.6718 0.3257198 0.9412040 
1 1 1    4    3   17 o   8.9625   0.5484   80.654   9.7925   88.205   13.794   72.982   13.904   9.3872   0.7347   8.5379   0.8143 0.8492928 1.096736 
1 1 1    4    3   18 o   50.206   0.8096  2488.76   76.987  2413.75   94.064  2640.97  133.989   49.093   0.9580   51.318   1.3055 -2.225430 1.619278 
1 1 1    4    3   19 o   67.438   0.9888  4477.99  126.560  4308.35  154.731  4820.89  219.984   65.571   1.1799   69.305   1.5871 -3.733566 1.977605 
1 1 1    4    3   20 o   78.118   1.3168  6133.38  205.723  6145.59  290.450  6121.09  291.427   78.197   1.8572   78.039   1.8672 0.1581345 2.633532 
1 1 1    4    3   21 o   42.588   1.2314  1817.59  104.888   0.0000   0.0000  1817.59  104.888  ?   ?    42.588   1.2314      ?      ? 
1 1 1    4    3   22 o   56.354   1.0239  3187.35  115.368  3213.94  161.729  3159.81  164.617   56.596   1.4288   56.112   1.4669 0.4837418 2.047712 
1 1 1    4    3   23 o   37.427   0.8030  1402.35   60.108  1402.35   60.108   0.0000   0.0000   37.427   0.8030  ?   ?       ?      ? 
1 1 1    4    3   24 o   15.836   0.5906  250.940   18.705  250.940   18.705   0.0000   0.0000   15.836   0.5906  ?   ?       ?      ? 
1 1 1    4    3   25 o   13.531   0.6695  183.029   17.181  182.123   21.144  184.790   29.477   13.486   0.7839   13.576   1.0856 -0.9007454E-01 1.339036 
1 1 1    4    3   26 o   34.873   0.5643  1218.31   39.345  1193.17   55.846  1243.09   55.441   34.515   0.8090   35.231   0.7868 -0.7161865 1.128541 
1 1 1    4    3   27 o   44.052   0.6258  1945.40   55.100  2031.64   77.993  1859.48   77.854   45.029   0.8660   43.075   0.9037 1.953892 1.251665 
1 1 1    4    3   28 o   43.585   0.6225  1905.12   54.256  1926.66   76.640  1883.48   76.818   43.832   0.8742   43.337   0.8863 0.4956551 1.244914 
1 1 1    4    3   29 o   23.211   0.5184  540.030   24.061  553.770   34.072  526.362   33.982   23.507   0.7247   22.916   0.7414 0.5902729 1.036815 
1 1 1    4    3   30 o   24.228   0.5237  589.115   25.354  609.965   35.606  567.670   36.110   24.665   0.7218   23.791   0.7589 0.8738003 1.047340 
1 1 1    4    3   31 o   30.535   0.5413  935.607   33.056  954.456   46.893  916.990   46.604   30.841   0.7602   30.228   0.7709 0.6128330 1.082688 
1 1 1    4    3   32 o   23.169   0.5197  539.175   24.061  516.663   34.167  561.321   33.889   22.687   0.7530   23.651   0.7164 -0.9644127 1.039377 
1 1 1    4    3   33 o   12.846   0.5854  166.112   15.009  154.930   21.348  177.041   21.105   12.416   0.8597   13.277   0.7948 -0.8612528 1.170814 
1 1 1    4    3   34 o   20.665   0.6472  443.542   24.909  390.965   42.618  470.821   30.698   19.676   1.0830   21.653   0.7089 -1.976454 1.294332 
1 1 1    4    3   35 o   8.3103   0.7739   70.066   12.742   58.863   17.950   81.447   18.092   7.6312   1.1761   8.9894   1.0063 -1.358216 1.547824 
1 1 1    4    3   36 o   24.476   0.5211  602.361   25.507  607.244   36.100  597.494   36.043   24.576   0.7345   24.377   0.7393 0.1989651 1.042118 
1 1 1    4    3   37 o   16.743   0.5475  282.363   18.313  268.496   25.967  296.085   25.831   16.331   0.7950   17.155   0.7529 -0.8244419 1.094946 
1 1 1    4    3   38 o   20.990   0.5280  443.357   22.152  422.370   31.169  464.775   31.487   20.486   0.7608   21.494   0.7325 -1.008791 1.056054 
1 1 1    4    3   39 o   8.1025   1.0941   73.203   15.724   57.805   28.287   80.088   18.916   7.3144   1.9122   8.8906   1.0638 -1.576140 2.188190 
1 1 1    4    3   40 o   5.8291   1.2090   36.232   14.608   32.571   25.259   38.071   17.905   5.6899   1.8954   5.9684   1.5014 -0.2785125 2.417976 
1 1 1    4    3   41 o   13.173   0.9143  177.629   24.075  185.430   34.343  170.091   33.760   13.461   1.2756   12.884   1.3101 0.5768003 1.828575 
1 1 1    4    3   42 f   8.5722   1.1786   79.124   19.469   72.517   27.463   85.798   27.605   8.1822   1.7322   8.9622   1.5987 -0.7800255 2.357184 
1 1 1    4    3   43 o   6.5890   1.8724   47.496   25.836   47.496   25.836   0.0000   0.0000   6.5890   1.8724  ?   ?       ?      ? 
1 1 1    4    3   44 o   7.6597   1.1148   61.523   15.678   56.923   19.026   71.253   27.672   7.2926   1.3543   8.0268   1.7712 -0.7341738 2.229645 
1 1 1    4    3   45 o   4.2927   1.1310   14.020   14.526   27.024   17.732 -12.5130   25.329   5.0348   1.5810   3.5507   1.6177 1.484009 2.261945 
1 1 1    4    3   46 o   19.649   0.5439  393.159   21.371  398.462   30.236  387.865   30.211   19.784   0.7642   19.514   0.7741 0.2693520 1.087714 
1 1 1    4    3   47 o   8.7855   0.7610   80.460   13.339   85.102   18.662   75.610   19.075   9.0595   1.0300   8.5115   1.1205 0.5479460 1.521972 
1 1 1    4    3   48 o   10.780   0.6950  122.742   14.615  151.581   20.566   93.317   20.774   12.133   0.8475   9.4270   1.1018 2.706489 1.390052 
1 1 1    4    3   49 o   20.502   0.5394  433.451   22.118  432.070   31.143  434.855   31.416   20.471   0.7607   20.533   0.7650 -0.6233978E-01 1.078840 
1 1 1    4    3   50 o   4.7168   1.0732   25.308   11.659   19.712   16.285   31.190   16.699   4.2782   1.5179   5.1555   1.5176 -0.8773403 2.146409 
1 1 1    4    3   51 o   5.6498   1.0490   38.479   12.084   43.692   17.084   33.260   17.095   6.0655   1.4314   5.2342   1.5340 0.8312354 2.098052 
1 1 1    4    3   52 o   5.7391   1.0514   40.645   12.149   39.691   16.658   41.729   17.757   5.6865   1.4578   5.7917   1.5155 -0.1051888 2.102829 
1 1 1    4    4    0 f   10.824   0.4159  117.274   8.9865  108.376   12.637  126.376   12.782   10.408   0.6071   11.239   0.5686 -0.8314552 0.8318082 
1 1 1    4    4    1 o   29.860   0.5076  892.377   30.310  876.020   42.991  908.543   42.739   29.587   0.7265   30.132   0.7092 -0.5447121 1.015263 
1 1 1    4    4    2 o   81.114   0.9548  6596.24  154.824  6812.96  218.944  6379.48  218.965   82.450   1.3277   79.778   1.3723 2.672066 1.909502 
1 1 1    4    4    3 o   46.758   0.6432  2188.53   60.151  2214.00   85.110  2163.11   85.021   47.030   0.9048   46.486   0.9145 0.5441055 1.286474 
1 1 1    4    4    4 o   66.280   0.8179  4399.81  108.418  4396.92  153.299  4402.69  153.352   66.258   1.1568   66.302   1.1565 -0.4348755E-01 1.635754 
1 1 1    4    4    5 o   18.508   0.4596  342.725   17.014  340.090   24.070  345.356   24.053   18.437   0.6528   18.579   0.6473 -0.1422882 0.9192988 
1 1 1    4    4    6 o  126.985   1.4241 16205.39  361.689 16175.96  511.421 16234.83  511.590  126.869   2.0155  127.101   2.0125 -0.2315674 2.848280 
1 1 1    4    4    7 o  187.560   2.0703 35592.83  776.588 35795.49  1098.24 35390.15  1098.28  188.101   2.9193  187.020   2.9363 1.080643 4.140523 
1 1 1    4    4    8 o   10.994   0.4592  121.243   10.056  133.976   14.246  108.598   14.197   11.571   0.6156   10.417   0.6814 1.154167 0.9183227 
1 1 1    4    4    9 o   83.376   0.9831  6985.12  163.938  6999.44  231.840  6970.79  231.847   83.462   1.3889   83.290   1.3918 0.1718369 1.966260 
1 1 1    4    4   10 o   17.798   0.4615  317.258   16.423  308.840   23.223  325.681   23.229   17.562   0.6612   18.035   0.6440 -0.4730873 0.9230021 
1 1 1    4    4   11 o   55.939   0.7241  3141.66   81.008  3104.38  114.599  3178.90  114.525   55.606   1.0305   56.272   1.0176 -0.6662064 1.448228 
1 1 1    4    4   12 o   56.662   0.7299  3224.03   82.697  3304.05  116.941  3143.99  116.963   57.368   1.0192   55.956   1.0451 1.412514 1.459827 
1 1 1    4    4   13 o   19.041   0.4676  363.092   17.806  358.239   25.156  367.966   25.206   18.913   0.6650   19.168   0.6575 -0.2553692 0.9351851 
1 1 1    4    4   14 o   22.192   0.4801  493.244   21.308  487.030   30.054  499.525   30.214   22.052   0.6814   22.333   0.6765 -0.2813225 0.9601877 
1 1 1    4    4   15 o   34.238   0.5471  1174.05   37.464  1164.88   52.855  1183.31   53.111   34.103   0.7749   34.372   0.7726 -0.2688446 1.094262 
1 1 1    4    4   16 o   39.229   0.5830  1541.03   45.742  1528.57   64.558  1553.59   64.821   39.070   0.8262   39.389   0.8228 -0.3186798 1.166032 
1 1 1    4    4   17 o   38.103   0.5755  1453.58   43.854  1465.46   61.984  1441.67   62.053   38.259   0.8101   37.947   0.8176 0.3122063 1.150958 
1 1 1    4    4   18 o   67.614   1.0022  4538.81  128.144  4444.06  156.641  4730.52  222.816   66.591   1.1761   68.636   1.6232 -2.045174 2.004487 
1 1 1    4    4   19 o   29.891   0.6523  902.667   36.428  917.738   44.420  871.717   63.655   30.282   0.7334   29.500   1.0789 0.7825451 1.304597 
1 1 1    4    4   20 o   77.477   1.3083  6032.38  202.724  6069.60  286.106  5994.84  287.288   77.719   1.8407   77.235   1.8598 0.4840317 2.616677 
1 1 1    4    4   21 o   29.277   0.7302  858.304   42.719  854.176   59.105  862.820   61.814   29.204   1.0119   29.350   1.0530 -0.1455669 1.460442 
1 1 1    4    4   22 o   67.729   1.1677  4607.64  158.080  4393.48  221.850  4828.52  225.307   66.125   1.6775   69.332   1.6248 -3.206772 2.335404 
1 1 1    4    4   23 o   37.891   0.8083  1437.32   61.254  1437.32   61.254   0.0000   0.0000   37.891   0.8083  ?   ?       ?      ? 
1 1 1    4    4   24 o   67.236   0.9485  4528.64  127.546  4528.64  127.546   0.0000   0.0000   67.236   0.9485  ?   ?       ?      ? 
1 1 1    4    4   25 o   75.473   1.2733  5716.39  192.193  5716.39  192.193   0.0000   0.0000   75.473   1.2733  ?   ?       ?      ? 
1 1 1    4    4   26 o   32.107   0.5472  1032.35   35.135  1041.41   49.960  1023.48   49.422   32.247   0.7747   31.968   0.7730 0.2786007 1.094351 
1 1 1    4    4   27 o   30.937   0.5410  958.908   33.455  1001.93   47.433  916.316   47.193   31.629   0.7498   30.245   0.7802 1.383503 1.082084 
1 1 1    4    4   28 o   47.789   0.6558  2291.23   62.681  2281.71   88.444  2300.84   88.847   47.689   0.9273   47.889   0.9276 -0.1994591 1.311643 
1 1 1    4    4   29 o   36.988   0.5759  1372.09   42.605  1381.22   60.178  1362.91   60.328   37.112   0.8108   36.864   0.8182 0.2478218 1.151884 
1 1 1    4    4   30 o   20.908   0.5207  438.463   21.772  445.854   30.733  431.016   30.848   21.086   0.7288   20.731   0.7440 0.3550587 1.041474 
1 1 1    4    4   31 o   7.2886   0.8960   55.421   12.561   44.555   18.089   65.540   17.457   6.5104   1.4285   8.0667   1.0820 -1.556376 1.792022 
1 1 1    4    4   32 o   10.671   0.6547  114.788   13.941  121.110   19.472  108.139   19.968   10.976   0.8870   10.367   0.9631 0.6092739 1.309310 
1 1 1    4    4   33 o   10.162   0.6699  104.152   13.557   92.902   19.111  115.549   19.235   9.6048   0.9949   10.719   0.8973 -1.113951 1.339743 
1 1 1    4    4   34 o   24.206   0.5210  588.612   25.221  587.318   35.553  589.922   35.783   24.180   0.7352   24.233   0.7383 -0.5307198E-01 1.041932 
1 1 1    4    4   35 o   6.7286   0.9215   46.934   12.121   54.056   17.181   39.877   17.102   7.3118   1.1749   6.1454   1.4200 1.166427 1.843016 
1 1 1    4    4   36 o   8.9904   0.7347   81.848   13.187   78.021   18.896   85.481   18.411   8.7817   1.0759   9.1992   1.0007 -0.4174433 1.469328 
1 1 1    4    4   37 o   25.243   0.5257  641.319   26.527  620.094   37.654  662.232   37.377   24.825   0.7584   25.660   0.7283 -0.8357849 1.051468 
1 1 1    4    4   38 o   29.273   0.5419  862.777   31.707  824.613   44.720  901.353   44.961   28.618   0.7813   29.928   0.7512 -1.309727 1.083839 
1 1 1    4    4   39 o   17.470   0.7962  312.072   27.604  276.397   39.844  345.000   38.280   16.484   1.2086   18.457   1.0370 -1.973730 1.592492 
1 1 1    4    4   40 o   3.6077   1.0843   1.2524   13.605 -10.8961   23.456   7.4115   16.701   3.5042   1.5805   3.7112   1.4849 -0.2069871 2.168618 
1 1 1    4    4   41 o   4.8479   1.8805   17.018   26.065   0.0000   0.0000   17.018   26.065  ?   ?    4.8479   1.8805      ?      ? 
1 1 1    4    4   42 o   26.723   0.7723  726.751   41.243  694.294   57.028  762.339   59.716   26.098   1.0926   27.348   1.0918 -1.249369 1.544580 
1 1 1    4    4   43 o   5.1141   1.3106   23.715   17.444   17.341   24.708   30.049   24.631   4.7594   1.8351   5.4687   1.8716 -0.7092333 2.621171 
1 1 1    4    4   44 o   14.890   0.7145  221.514   20.307  209.652   24.930  244.903   35.006   14.356   0.8683   15.423   1.1348 -1.067543 1.428915 
1 1 1    4    4   45 o   20.660   0.6723  440.996   26.135  449.600   32.150  424.234   44.876   21.044   0.7639   20.276   1.1066 0.7686119 1.344682 
1 1 1    4    4   46 o   7.6198   0.9608   65.184   13.768   94.132   19.450   36.109   19.493   9.5480   1.0185   5.6915   1.6295 3.856478 1.921627 
1 1 1    4    4   47 o   4.0520   1.0606   12.841   12.042   23.982   17.298   2.3676   16.773   4.7428   1.5680   3.3611   1.4287 1.381719 2.121261 
1 1 1    4    4   48 o   3.8004   1.0422   11.167   11.550   5.2231   16.925   16.349   15.802   3.4952   1.4572   4.1056   1.4905 -0.6104043 2.084456 
1 1 1    4    4   49 o   3.8485   1.0215   12.044   11.363   22.546   15.937   1.1823   16.207   4.5061   1.5056   3.1909   1.3809 1.315148 2.043020 
1 1 1    4    4   50 o   11.828   0.6288  146.435   14.821  130.337   20.526  163.970   21.422   11.129   0.9222   12.526   0.8551 -1.397324 1.257588 
1 1 1    4    4   51 o   5.4029   0.9963   34.883   11.781   51.874   16.632   17.775   16.689   6.7188   1.2845   4.0870   1.5234 2.631804 1.992687 
1 1 1    4    4   52 o   3.8578   1.0335   14.906   11.296   22.608   16.165   7.5550   15.793   4.3454   1.5147   3.3703   1.4066 0.9751520 2.067067 
1 1 1    4    5    0 o   2.8220   0.5642   8.0816   3.4383   5.2203   4.8847   10.891   4.8407   2.4096   0.8330   3.2344   0.7610 -0.8247135 1.128322 
1 1 1    4    5    1 o   73.825   0.8785  5459.94  129.715  5454.17  183.496  5465.70  183.392   73.786   1.2434   73.864   1.2414 -0.7812500E-01 1.757054 
1 1 1    4    5    2 o   42.985   0.6079  1850.06   52.230  1924.65   73.836  1775.36   73.894   43.853   0.8419   42.116   0.8773 1.736580 1.215862 
1 1 1    4    5    3 o   84.094   0.9856  7087.79  165.768  7083.83  234.636  7091.74  234.227   84.071   1.3955   84.118   1.3923 -0.4737854E-01 1.971215 
1 1 1    4    5    4 o  109.281   1.2409 11986.20  271.200 12079.05  383.555 11893.36  383.515  109.706   1.7481  108.857   1.7616 0.8495255 2.481725 
1 1 1    4    5    5 o   30.066   0.5203  904.593   31.287  897.583   44.224  911.617   44.268   29.950   0.7383   30.183   0.7333 -0.2333794 1.040612 
1 1 1    4    5    6 o   63.874   0.7956  4087.05  101.636  4039.29  143.645  4134.93  143.824   63.500   1.1311   64.248   1.1193 -0.7485199 1.591269 
1 1 1    4    5    7 o   14.712   0.4552  217.528   13.312  244.737   18.804  190.193   18.848   15.639   0.6012   13.786   0.6836 1.853709 0.9103645 
1 1 1    4    5    8 o   51.611   0.6857  2669.59   70.778  2656.16  100.169  2682.98  100.022   51.481   0.9729   51.741   0.9666 -0.2600288 1.371386 
1 1 1    4    5    9 o   18.151   0.4640  330.960   16.764  293.771   23.721  368.072   23.696   17.127   0.6925   19.174   0.6179 -2.046812 0.9280980 
1 1 1    4    5   10 o   6.6423   0.5436   44.536   7.1377   36.645   10.074   52.491   10.114   6.0459   0.8331   7.2387   0.6986 -1.192816 1.087292 
1 1 1    4    5   11 o   39.264   0.5851  1545.80   45.946  1561.16   64.954  1530.43   65.002   39.460   0.8230   39.068   0.8319 0.3913689 1.170234 
1 1 1    4    5   12 o   20.695   0.4746  429.282   19.614  401.034   27.671  457.804   27.806   20.009   0.6915   21.381   0.6503 -1.371443 0.9491941 
1 1 1    4    5   13 o   27.024   0.5022  731.654   27.140  742.639   38.288  720.560   38.476   27.229   0.7031   26.820   0.7173 0.4087219 1.004414 
1 1 1    4    5   14 o   22.133   0.4785  490.594   21.173  476.125   29.867  505.212   30.022   21.804   0.6849   22.461   0.6683 -0.6569424 0.9569055 
1 1 1    4    5   15 o   5.0221   0.7195   26.202   6.9785   28.183   9.9223   24.263   9.8168   5.2174   0.9870   4.8268   1.0470 0.3906150 1.438924 
1 1 1    4    5   16 o   69.111   0.8420  4789.25  116.357  4684.07  164.398  4894.83  164.711   68.349   1.2026   69.873   1.1786 -1.524475 1.683902 
1 1 1    4    5   17 o   52.322   0.8525  2753.07   83.740  2769.88  102.296  2718.92  145.799   52.587   0.9726   52.057   1.4004 0.5307999 1.705019 
1 1 1    4    5   18 o   41.450   0.7661  1765.52   58.845  1846.76   71.842  1599.90  102.578   42.951   0.8363   39.949   1.2838 3.002125 1.532216 
1 1 1    4    5   19 o   60.197   0.9323  3629.22  105.598  3622.00  129.009  3643.87  183.821   60.132   1.0727   60.261   1.5252 -0.1291542 1.864661 
1 1 1    4    5   20 o   40.150   1.1957  1615.23   96.013   0.0000   0.0000  1615.23   96.013  ?   ?    40.150   1.1957      ?      ? 
1 1 1    4    5   21 o   4.7706   1.0571   20.969   12.188   34.522   17.029   6.7333   17.453   5.7568   1.4730   3.7845   1.5166 1.972287 2.114147 
1 1 1    4    5   22 o   76.788   1.2963  5931.72  199.052  5981.42  279.638  5880.67  283.403   77.119   1.8130   76.457   1.8533 0.6620636 2.592674 
1 1 1    4    5   23 f   23.697   0.7078  562.052   33.546  562.052   33.546   0.0000   0.0000   23.697   0.7078  ?   ?       ?      ? 
1 1 1    4    5   24 o   20.043   0.7223  402.161   28.956  402.161   28.956   0.0000   0.0000   20.043   0.7223  ?   ?       ?      ? 
1 1 1    4    5   25 o   60.430   1.0782  3661.37  130.316  3661.37  130.316   0.0000   0.0000   60.430   1.0782  ?   ?       ?      ? 
1 1 1    4    5   26 o   24.729   0.5159  612.970   25.483  581.283   36.154  644.254   35.924   24.092   0.7503   25.366   0.7081 -1.273432 1.031705 
1 1 1    4    5   27 o   19.362   0.5307  376.418   20.402  434.892   29.175  320.466   28.539   20.839   0.7000   17.885   0.7979 2.954233 1.061435 
1 1 1    4    5   28 o   21.378   0.5229  458.050   22.354  464.203   31.585  451.875   31.641   21.523   0.7338   21.234   0.7451 0.2884007 1.045709 
1 1 1    4    5   29 o   14.874   0.5665  221.845   16.833  236.051   24.023  208.140   23.595   15.343   0.7829   14.405   0.8190 0.9374781 1.132955 
1 1 1    4    5   30 o   18.098   0.5307  328.758   19.187  310.417   27.093  347.211   27.176   17.590   0.7701   18.606   0.7303 -1.016348 1.061320 
1 1 1    4    5   31 o   5.7423   1.0247   34.954   11.906   27.389   17.211   41.897   16.488   5.1652   1.5457   6.3193   1.3458 -1.154155 2.049474 
1 1 1    4    5   32 o   18.185   0.5262  331.960   19.138  336.184   26.985  327.685   27.146   18.303   0.7372   18.068   0.7512 0.2340698 1.052499 
1 1 1    4    5   33 o   21.887   0.5191  480.990   22.721  472.103   32.080  489.935   32.184   21.684   0.7397   22.091   0.7285 -0.4070644 1.038195 
1 1 1    4    5   34 o   18.058   0.5303  327.634   19.151  320.101   27.009  335.252   27.159   17.849   0.7566   18.268   0.7434 -0.4190388 1.060674 
1 1 1    4    5   35 o   11.851   0.6165  141.088   14.573  156.328   21.092  127.168   20.158   12.465   0.8461   11.238   0.8969 1.226758 1.232965 
1 1 1    4    5   36 o   14.498   0.5713  211.533   16.556  222.072   23.633  201.375   23.202   14.854   0.7955   14.142   0.8203 0.7119875 1.142663 
1 1 1    4    5   37 o   18.561   0.5310  346.949   19.628  306.305   27.451  389.462   28.075   17.443   0.7869   19.680   0.7133 -2.237484 1.062059 
1 1 1    4    5   38 o   16.684   0.6963  281.356   21.693  281.614   38.253  281.234   26.337   16.657   1.1483   16.711   0.7880 -0.5405617E-01 1.392630 
1 1 1    4    5   39 o   19.326   0.6744  385.014   24.138  357.223   42.348  398.388   29.377   18.757   1.1289   19.895   0.7383 -1.137413 1.348864 
1 1 1    4    5   40 o   17.660   0.6772  304.593   22.507  348.279   40.264  284.739   27.144   18.517   1.0872   16.802   0.8078 1.715908 1.354438 
1 1 1    4    5   41 o   22.590   0.7831  525.997   34.918  600.463   48.330  444.682   50.504   24.323   0.9935   20.857   1.2107 3.466028 1.566183 
1 1 1    4    5   42 o   6.7885   1.2487   52.078   18.549   74.502   24.633   22.709   28.191   8.3535   1.5308   5.2235   1.9732 3.129999 2.497365 
1 1 1    4    5   43 o   5.1219   1.3164   23.832   17.591   29.610   24.761   17.945   24.996   5.4420   1.8759   4.8018   1.8474 0.6401658 2.632822 
1 1 1    4    5   44 o   17.357   0.6722  306.519   22.176  303.980   27.362  311.379   37.859   17.308   0.7904   17.405   1.0876 -0.9709740E-01 1.344466 
1 1 1    4    5   45 o   17.196   0.6714  301.230   22.000  297.551   27.197  308.195   37.419   17.106   0.7950   17.287   1.0823 -0.1812000 1.342854 
1 1 1    4    5   46 o   7.5532   1.0910   69.122   15.358   83.803   19.105   42.298   25.823   8.9944   1.0620   6.1120   1.9060 2.882386 2.181943 
1 1 1    4    5   47 f   2.9761   0.9347  -4.9939   11.319 -11.4170   15.959   1.5092   16.058   2.6989   1.2494   3.2532   1.3907 -0.5543313 1.869489 
1 1 1    4    5   48 o   16.100   0.5711  266.613   18.362  248.914   25.818  284.730   26.121   15.546   0.8304   16.653   0.7843 -1.106987 1.142178 
1 1 1    4    5   49 o   9.0528   0.7388   86.986   13.371   84.070   18.813   89.963   19.008   8.8930   1.0577   9.2127   1.0316 -0.3197031 1.477517 
1 1 1    4    5   50 o   3.2666   0.9678   3.4425   10.980  -4.3578   15.459   11.383   15.597   2.8553   1.2859   3.6779   1.4466 -0.8226700 1.935510 
1 1 1    4    5   51 o   4.0674   1.0303   16.628   11.331   5.9149   15.890   27.710   16.161   3.3342   1.4025   4.8007   1.5096 -1.466507 2.060564 
1 1 1    4    5   52 o   3.4880   0.9705   6.1404   11.263 -10.1890   15.791   23.048   16.068   2.6057   1.2185   4.3704   1.5109 -1.764711 1.940995 
1 1 1    4    6    0 o   27.577   0.4861  762.177   26.748  704.365   37.885  819.634   37.769   26.532   0.7140   28.622   0.6598 -2.089993 0.9721341 
1 1 1    4    6    1 o   23.835   0.4681  568.391   22.311  563.487   31.560  573.291   31.546   23.732   0.6649   23.937   0.6589 -0.2056637 0.9361151 
1 1 1    4    6    2 o   35.565   0.5485  1265.78   39.015  1268.29   55.246  1263.28   55.105   35.600   0.7759   35.530   0.7755 0.7040405E-01 1.097006 
1 1 1    4    6    3 o   18.025   0.4511  325.101   16.256  335.013   23.036  315.268   22.943   18.299   0.6294   17.751   0.6462 0.5476933 0.9021105 
1 1 1    4    6    4 o   41.095   0.5980  1690.47   49.143  1673.70   69.620  1707.13   69.378   40.891   0.8513   41.298   0.8400 -0.4068871 1.195912 
1 1 1    4    6    5 o   64.808   0.8045  4208.39  104.262  4132.83  147.405  4284.04  147.492   64.225   1.1476   65.392   1.1278 -1.166489 1.608956 
1 1 1    4    6    6 o   48.002   0.6547  2307.81   62.854  2285.60   88.828  2330.07   88.950   47.770   0.9297   48.233   0.9221 -0.4631386 1.309451 
1 1 1    4    6    7 o   5.8938   0.5601   36.205   6.1813   46.842   8.6907   25.313   8.7935   6.8408   0.6352   4.9468   0.9227 1.894043 1.120245 
1 1 1    4    6    8 o   21.461   0.4745  461.522   20.347  439.852   28.822  483.054   28.729   20.958   0.6876   21.964   0.6540 -1.006609 0.9489675 
1 1 1    4    6    9 o   33.624   0.5441  1133.06   36.586  1113.40   51.756  1152.69   51.725   33.332   0.7764   33.916   0.7625 -0.5843582 1.088220 
1 1 1    4    6   10 o   29.491   0.5173  871.643   30.505  848.624   43.135  894.675   43.147   29.100   0.7411   29.881   0.7220 -0.7807426 1.034666 
1 1 1    4    6   11 o   31.527   0.5317  996.449   33.503  1037.34   47.353  955.469   47.406   32.176   0.7358   30.878   0.7677 1.298466 1.063372 
1 1 1    4    6   12 o   19.476   0.4722  380.920   18.325  417.187   25.852  344.300   25.978   20.411   0.6333   18.540   0.7006 1.871378 0.9443933 
1 1 1    4    6   13 o   52.637   0.6926  2779.53   72.914  2772.12  103.005  2786.98  103.228   52.567   0.9798   52.708   0.9792 -0.1407204 1.385220 
1 1 1    4    6   14 o   26.619   0.5008  709.644   26.652  726.954   37.643  692.244   37.741   26.945   0.6985   26.293   0.7177 0.6520691 1.001515 
1 1 1    4    6   15 o   32.185   0.5335  1037.44   34.326  1072.59   48.477  1002.08   48.611   32.732   0.7405   31.637   0.7683 1.095434 1.067042 
1 1 1    4    6   16 o   13.417   0.4762  180.170   12.777  177.997   18.074  182.340   18.066   13.336   0.6776   13.498   0.6692 -0.1618433 0.9523561 
1 1 1    4    6   17 o   36.779   0.7182  1385.48   48.997  1441.25   59.764  1271.16   85.567   37.945   0.7875   35.612   1.2014 2.332703 1.436479 
1 1 1    4    6   18 o   48.766   0.8122  2383.26   74.437  2384.24   90.894  2381.27  129.711   48.798   0.9313   48.735   1.3308 0.6256485E-01 1.624302 
1 1 1    4    6   19 o   6.0974   0.8804   36.563   9.9681   31.743   12.216   46.166   17.243   5.5273   1.1428   6.6675   1.3396 -1.140161 1.760826 
1 1 1    4    6   20 o   80.013   1.1586  6407.08  174.497  6369.50  213.075  6483.62  304.070   79.708   1.3366   80.317   1.8929 -0.6088867 2.317257 
1 1 1    4    6   21 o   58.039   1.0443  3380.43  121.199  3367.54  169.574  3393.89  173.288   57.928   1.4637   58.151   1.4900 -0.2225113 2.088630 
1 1 1    4    6   22 o   34.253   0.7894  1177.83   53.986  1231.89   75.446  1121.10   77.283   35.063   1.0759   33.444   1.1554 1.619068 1.578757 
1 1 1    4    6   23 o   31.136   0.6846  996.170   39.447  1041.38   48.096  903.251   68.951   32.254   0.7456   30.018   1.1485 2.235909 1.369273 
1 1 1    4    6   24 o   51.174   0.7831  2622.26   80.152  2622.26   80.152   0.0000   0.0000   51.174   0.7831  ?   ?       ?      ? 
1 1 1    4    6   25 f   11.871   0.8903  141.186   21.138  141.186   21.138   0.0000   0.0000   11.871   0.8903  ?   ?       ?      ? 
1 1 1    4    6   26 o   28.284   0.7500  801.138   42.424  801.138   42.424   0.0000   0.0000   28.284   0.7500  ?   ?       ?      ? 
1 1 1    4    6   27 o   38.830   0.5875  1511.46   45.614  1540.74   64.479  1482.12   64.537   39.207   0.8223   38.452   0.8392 0.7549438 1.174903 
1 1 1    4    6   28 f   24.284   0.5220  591.035   25.350  596.914   35.761  585.098   35.940   24.405   0.7326   24.162   0.7437 0.2435570 1.043991 
1 1 1    4    6   29 o   2.8994   0.9186  -7.1076   10.966  -5.7197   16.165  -8.2907   14.925   3.0229   1.3413   2.7759   1.2556 0.2470462 1.837266 
1 1 1    4    6   30 f   36.374   0.5727  1328.05   41.660  1314.29   58.823  1341.90   59.010   36.184   0.8128   36.563   0.8070 -0.3790512 1.145363 
1 1 1    4    6   31 o   15.046   0.5565  227.254   16.739  217.923   23.476  236.903   23.873   14.731   0.7968   15.361   0.7771 -0.6297102 1.112981 
1 1 1    4    6   32 o   19.321   0.5276  374.918   20.364  354.431   28.770  395.488   28.829   18.790   0.7656   19.852   0.7261 -1.062325 1.055126 
1 1 1    4    6   33 o   16.687   0.5416  280.597   18.006  254.684   25.606  305.946   25.325   15.918   0.8043   17.455   0.7254 -1.536869 1.083135 
1 1 1    4    6   34 o   11.871   0.6205  142.004   14.662  124.862   20.558  159.747   20.916   11.137   0.9230   12.605   0.8297 -1.468161 1.241093 
1 1 1    4    6   35 o   18.744   0.5297  353.142   19.857  348.606   27.941  357.770   28.224   18.622   0.7502   18.865   0.7481 -0.2434807 1.059448 
1 1 1    4    6   36 o   22.023   0.5215  487.893   22.962  501.718   32.385  473.915   32.563   22.339   0.7249   21.707   0.7501 0.6319275 1.043084 
1 1 1    4    6   37 o   12.039   0.6181  146.217   14.874  141.435   21.114  150.928   20.955   11.841   0.8916   12.236   0.8563 -0.3950434 1.236189 
1 1 1    4    6   38 o   11.108   0.8624  131.069   17.216  112.081   31.023  139.519   20.696   10.456   1.4835   11.760   0.8799 -1.304069 1.724875 
1 1 1    4    6   39 o   25.723   0.6741  680.803   32.331  635.636   56.109  703.254   39.559   25.018   1.1214   26.428   0.7484 -1.409552 1.348198 
1 1 1    4    6   40 o   10.436   1.0317  127.665   17.610   84.263   31.945  146.612   21.106   8.8245   1.8682   12.047   0.8760 -3.222073 2.063396 
1 1 1    4    6   41 o   12.739   0.7715  166.426   18.660  161.434   31.552  169.111   23.140   12.553   1.2568   12.924   0.8952 -0.3712435 1.542995 
1 1 1    4    6   42 o   12.255   0.9005  154.490   21.937  155.742   29.519  152.946   32.784   12.330   1.1970   12.181   1.3457 0.1494408 1.801083 
1 1 1    4    6   43 o   8.7883   1.0496   83.190   16.431   85.472   19.811   78.161   29.408   9.1401   1.0838   8.4364   1.7979 0.7036676 2.099290 
1 1 1    4    6   44 o   11.677   0.7838  139.912   17.451  138.758   21.617  142.072   29.569   11.659   0.9270   11.696   1.2641 -0.3660011E-01 1.567594 
1 1 1    4    6   45 o   6.7147   1.1310   54.342   15.275   66.387   18.664   29.911   26.581   7.9981   1.1668   5.4312   1.9379 2.566908 2.262068 
1 1 1    4    6   46 o   4.8785   1.0671   25.939   13.877   41.908   16.744  -9.0936   24.801   6.1739   1.3896   3.5832   1.6198 2.590694 2.134200 
1 1 1    4    6   47 o   10.479   0.7052  113.922   14.777  112.240   20.991  115.574   20.806   10.398   1.0094   10.561   0.9851 -0.1625576 1.410396 
1 1 1    4    6   48 o   8.6652   0.7671   79.151   13.271   77.903   19.235   80.286   18.333   8.5853   1.1202   8.7450   1.0482 -0.1596861 1.534152 
1 1 1    4    6   49 o   5.3515   1.0528   33.534   11.992   24.539   17.267   41.915   16.668   4.6639   1.5672   6.0390   1.4062 -1.375100 2.105604 
1 1 1    4    6   50 o   5.3459   1.0458   33.884   11.762   40.922   16.507   26.623   16.765   5.9203   1.4136   4.7715   1.5417 1.148805 2.091628 
1 1 1    4    6   51 o   8.9646   0.7386   87.324   13.211   93.374   18.639   81.217   18.726   9.3054   1.0015   8.6238   1.0857 0.6816053 1.477122 
1 1 1    4    6   52 o   3.8097   0.9977   14.168   11.010   1.7385   16.138   24.989   15.057   3.0986   1.3588   4.5207   1.4611 -1.422076 1.995314 
1 1 1    4    7    0 o   16.286   0.4251  265.718   13.824  250.342   19.648  280.788   19.452   15.818   0.6211   16.753   0.5805 -0.9348440 0.8501563 
1 1 1    4    7    1 o   51.921   0.6771  2699.42   70.298  2646.30   99.457  2752.46   99.376   51.410   0.9673   52.432   0.9477 -1.022289 1.354148 
1 1 1    4    7    2 o   57.031   0.7259  3257.43   82.798  3239.10  117.321  3275.62  116.868   56.871   1.0315   57.191   1.0217 -0.3205376 1.451851 
1 1 1    4    7    3 o   28.978   0.5096  841.435   29.491  790.177   41.824  892.121   41.590   28.098   0.7442   29.857   0.6965 -1.759129 1.019299 
1 1 1    4    7    4 o   41.650   0.6004  1737.03   50.008  1722.19   70.955  1751.68   70.492   41.472   0.8555   41.827   0.8427 -0.3542786 1.200788 
1 1 1    4    7    5 o   48.043   0.6549  2312.36   62.925  2318.23   89.030  2306.50   88.949   48.104   0.9254   47.982   0.9269 0.1219749 1.309768 
1 1 1    4    7    6 o   43.259   0.6162  1875.43   53.303  1834.84   75.405  1915.97   75.358   42.790   0.8811   43.728   0.8617 -0.9377785 1.232412 
1 1 1    4    7    7 o   13.804   0.4538  191.309   12.470  213.264   17.676  169.557   17.594   14.595   0.6055   13.012   0.6761 1.583067 0.9076099 
1 1 1    4    7    8 o   8.8129   0.4779   77.805   8.4219   78.999   11.889   76.603   11.932   8.8809   0.6694   8.7449   0.6822 0.1359882 0.9557528 
1 1 1    4    7    9 o   55.582   0.7213  3101.84   80.179  3091.77  113.411  3111.90  113.368   55.492   1.0219   55.673   1.0182 -0.1812096 1.442525 
1 1 1    4    7   10 o   20.484   0.4737  421.198   19.341  461.138   27.367  381.341   27.338   21.458   0.6377   19.510   0.7006 1.947729 0.9473525 
1 1 1    4    7   11 o   14.714   0.4616  216.936   13.573  207.133   19.212  226.706   19.180   14.381   0.6679   15.046   0.6373 -0.6651459 0.9232386 
1 1 1    4    7   12 o   65.291   0.8108  4283.44  105.818  4437.21  149.581  4129.39  149.719   66.470   1.1252   64.113   1.1676 2.357529 1.621533 
1 1 1    4    7   13 o   41.285   0.5996  1707.87   49.505  1707.02   69.890  1708.74   70.131   41.275   0.8466   41.295   0.8491 -0.2058029E-01 1.199102 
1 1 1    4    7   14 o   41.782   0.6024  1748.49   50.341  1746.96   71.079  1750.04   71.308   41.764   0.8510   41.801   0.8530 -0.3660202E-01 1.204852 
1 1 1    4    7   15 o   48.032   0.6532  2310.90   62.730  2247.57   88.590  2374.58   88.838   47.371   0.9351   48.693   0.9122 -1.321972 1.306334 
1 1 1    4    7   16 o   40.217   0.5901  1619.58   47.456  1655.54   67.006  1583.39   67.221   40.665   0.8239   39.768   0.8452 0.8971405 1.180285 
1 1 1    4    7   17 o   41.499   0.7382  1720.81   57.573  1712.90   70.205  1737.06  100.607   41.365   0.8486   41.633   1.2083 -0.2678261 1.476497 
1 1 1    4    7   18 o   20.438   0.6045  421.658   23.019  427.985   27.987  408.429   40.470   20.681   0.6766   20.195   1.0020 0.4861412 1.209063 
1 1 1    4    7   19 o   96.658   1.3543  9338.44  247.111  9233.83  302.244  9549.34  429.158   95.926   1.5754   97.390   2.2033 -1.463921 2.708576 
1 1 1    4    7   20 o   7.2994   0.8146   53.593   10.884   52.390   13.237   56.104   19.124   7.2334   0.9150   7.3655   1.3479 -0.1320367 1.629111 
1 1 1    4    7   21 o   43.057   0.8648  1857.90   74.447  1828.25  103.647  1889.49  107.000   42.704   1.2136   43.411   1.2324 -0.7075233 1.729610 
1 1 1    4    7   22 o   57.058   1.0404  3271.10  118.603  3386.90  166.124  3150.72  169.382   58.095   1.4298   56.021   1.5118 2.073750 2.080785 
1 1 1    4    7   23 o   68.695   1.0447  4779.84  134.173  4855.26  163.710  4625.50  234.172   69.583   1.1764   67.808   1.7267 1.774933 2.089360 
1 1 1    4    7   24 o   42.933   0.7077  1845.24   60.765  1845.24   60.765   0.0000   0.0000   42.933   0.7077  ?   ?       ?      ? 
1 1 1    4    7   25 o   77.374   1.0603  6003.67  164.081  6003.67  164.081   0.0000   0.0000   77.374   1.0603  ?   ?       ?      ? 
1 1 1    4    7   26 o   12.664   0.8757  160.719   22.179  160.719   22.179   0.0000   0.0000   12.664   0.8757  ?   ?       ?      ? 
1 1 1    4    7   27 o   10.952   0.6414  120.514   13.970  118.497   20.804  122.171   18.854   10.867   0.9572   11.038   0.8541 -0.1710978 1.282851 
1 1 1    4    7   28 o   22.639   0.5158  513.972   23.341  499.554   33.208  528.050   32.815   22.324   0.7438   22.954   0.7148 -0.6299648 1.031542 
1 1 1    4    7   29 o   12.419   0.6067  155.155   15.009  138.625   21.155  171.909   21.298   11.749   0.9003   13.089   0.8136 -1.339699 1.213418 
1 1 1    4    7   30 o   5.8092   1.0074   35.047   11.857   47.423   17.304   24.094   16.279   6.7358   1.3317   4.8826   1.5119 1.853265 2.014727 
1 1 1    4    7   31 o   4.9133   1.0664   24.584   11.509   22.327   16.799   26.580   15.799   4.7594   1.5438   5.0672   1.4717 -0.3077626 2.132901 
1 1 1    4    7   32 o   13.511   0.5779  183.934   15.570  171.105   22.320  196.094   21.730   13.048   0.8553   13.975   0.7775 -0.9263792 1.155863 
1 1 1    4    7   33 o   15.684   0.5442  247.213   17.069  243.207   24.145  251.217   24.134   15.556   0.7760   15.812   0.7632 -0.2553835 1.088443 
1 1 1    4    7   34 o   18.597   0.5319  347.776   19.751  324.276   27.942  371.242   27.921   17.966   0.7776   19.228   0.7260 -1.262777 1.063891 
1 1 1    4    7   35 f   10.925   0.6337  120.254   13.814  131.720   19.816  109.414   19.267   11.434   0.8665   10.416   0.9249 1.018415 1.267421 
1 1 1    4    7   36 o   16.413   0.5486  271.434   17.985  257.967   25.603  284.554   25.270   16.007   0.7997   16.819   0.7513 -0.8113022 1.097250 
1 1 1    4    7   37 o   14.005   0.5712  197.475   15.996  202.030   22.897  193.134   22.355   14.162   0.8084   13.847   0.8072 0.3151493 1.142378 
1 1 1    4    7   38 o   26.594   0.6815  731.081   33.495  670.940   58.798  759.973   40.753   25.708   1.1436   27.480   0.7415 -1.771915 1.362935 
1 1 1    4    7   39 o   22.185   0.6683  504.048   27.707  479.921   48.139  516.000   33.882   21.736   1.1074   22.634   0.7485 -0.8982182 1.336593 
1 1 1    4    7   40 o   14.963   0.8367  226.053   25.038   0.0000   0.0000  226.053   25.038  ?   ?    14.963   0.8367      ?      ? 
1 1 1    4    7   41 o   18.371   0.6633  342.237   23.041  341.931   39.623  342.393   28.322   18.324   1.0812   18.419   0.7688 -0.9461021E-01 1.326674 
1 1 1    4    7   42 o   15.591   0.8246  248.414   25.680  239.610   35.283  258.332   37.448   15.302   1.1529   15.880   1.1791 -0.5782585 1.649100 
1 1 1    4    7   43 o   6.4117   1.1084   50.805   15.401   67.754   18.544   13.123   27.651   8.1210   1.1418   4.7024   1.9003 3.418572 2.216881 
1 1 1    4    7   44 o   6.4720   1.4577   45.671   18.415   45.671   18.415   0.0000   0.0000   6.4720   1.4577  ?   ?       ?      ? 
1 1 1    4    7   45 o   8.6995   1.0056   84.297   15.799   90.983   19.590   71.859   26.720   9.3899   1.0432   8.0092   1.7195 1.380715 2.011158 
1 1 1    4    7   46 o   8.1557   0.9964   67.192   15.403   47.859   19.366  100.479   25.412   6.5584   1.5080   9.7529   1.3028 -3.194460 1.992782 
1 1 1    4    7   47 o   7.8076   0.8704   65.247   13.204   74.646   19.014   56.492   18.350   8.4340   1.1272   7.1811   1.3265 1.252858 1.740802 
1 1 1    4    7   48 o   8.0047   0.8633   70.940   12.977   90.555   18.232   50.801   18.474   9.3033   0.9799   6.7061   1.4215 2.597232 1.726520 
1 1 1    4    7   49 o   3.8942   1.0338   14.287   11.064   18.461   15.259   9.6602   16.065   4.1680   1.4703   3.6204   1.4535 0.5476480 2.067508 
1 1 1    4    7   50 o   8.0769   0.8052   70.951   12.969   78.295   18.684   64.122   18.017   8.5025   1.0987   7.6512   1.1774 0.8513055 1.610394 
1 1 1    4    7   51 o   4.7017   1.0381   26.181   11.593   14.042   16.653   37.597   16.149   3.8229   1.4975   5.5805   1.4380 -1.757615 2.076103 
1 1 1    4    8    0 o   62.581   0.7714  3925.56   96.535  3867.09  136.684  3983.75  136.357   62.115   1.1003   63.048   1.0814 -0.9324150 1.542707 
1 1 1    4    8    1 o   45.549   0.6192  2077.80   56.408  2109.12   79.915  2046.70   79.632   45.891   0.8707   45.206   0.8808 0.6849365 1.238495 
1 1 1    4    8    2 o   38.096   0.5681  1454.36   43.250  1394.74   61.413  1513.02   60.918   37.320   0.8228   38.872   0.7836 -1.552742 1.136213 
1 1 1    4    8    3 o   5.7883   0.5004   33.542   5.7921   34.018   8.2310   33.074   8.1520   5.8290   0.7060   5.7475   0.7092 0.8148336E-01 1.000706 
1 1 1    4    8    4 f   25.497   0.4901  651.715   24.960  618.567   35.475  684.213   35.125   24.853   0.7137   26.141   0.6718 -1.287668 0.9801515 
1 1 1    4    8    5 o   25.292   0.4896  640.857   24.758  622.809   35.121  658.683   34.905   24.937   0.7042   25.646   0.6805 -0.7094345 0.9792711 
1 1 1    4    8    6 o   15.433   0.4522  238.689   13.940  253.207   19.749  224.272   19.679   15.902   0.6210   14.964   0.6575 0.9373446 0.9044074 
1 1 1    4    8    7 o   15.448   0.4538  239.076   14.015  231.754   19.832  246.379   19.807   15.211   0.6519   15.685   0.6314 -0.4734011 0.9075497 
1 1 1    4    8    8 o   14.777   0.4564  218.774   13.484  225.317   19.066  212.228   19.072   14.999   0.6356   14.556   0.6551 0.4428978 0.9127811 
1 1 1    4    8    9 f   20.352   0.4717  415.185   19.174  391.224   27.112  439.164   27.121   19.763   0.6859   20.941   0.6476 -1.177786 0.9433218 
1 1 1    4    8   10 o   25.009   0.4923  626.829   24.598  593.234   34.747  660.578   34.826   24.336   0.7139   25.682   0.6780 -1.346312 0.9845755 
1 1 1    4    8   11 o   16.682   0.4640  279.094   15.446  256.983   21.821  301.298   21.867   16.018   0.6811   17.346   0.6303 -1.328152 0.9280205 
1 1 1    4    8   12 o   25.180   0.4946  635.797   24.847  584.669   35.092  687.204   35.187   24.162   0.7262   26.198   0.6716 -2.035965 0.9891210 
1 1 1    4    8   13 o   20.083   0.4743  403.788   19.048  409.253   26.850  398.251   27.026   20.220   0.6639   19.946   0.6775 0.2740479 0.9485658 
1 1 1    4    8   14 o   46.207   0.6382  2138.31   58.979  2118.83   83.296  2157.89   83.521   45.996   0.9055   46.418   0.8997 -0.4224014 1.276423 
1 1 1    4    8   15 o   76.720   0.9143  5903.15  140.274  5788.64  198.239  6017.99  198.516   75.972   1.3047   77.467   1.2813 -1.494431 1.828639 
1 1 1    4    8   16 o   63.261   0.7872  4009.54   99.588  3966.09  140.690  4053.18  140.988   62.917   1.1181   63.605   1.1083 -0.6880531 1.574305 
1 1 1    4    8   17 o   30.697   0.6597  953.940   37.763  973.166   46.014  914.278   66.090   31.183   0.7378   30.211   1.0938 0.9726315 1.319390 
1 1 1    4    8   18 o   62.900   0.9640  3965.19  114.028  3961.68  139.281  3972.32  198.574   62.886   1.1074   62.914   1.5781 -0.2733231E-01 1.927919 
1 1 1    4    8   19 o   39.454   0.7265  1562.92   53.760  1570.36   65.587  1547.68   93.848   39.608   0.8279   39.300   1.1940 0.3079147 1.452961 
1 1 1    4    8   20 o  108.151   1.5079 11770.21  306.965 11740.99  375.228 11829.35  533.750  108.085   1.7358  108.217   2.4661 -0.1313858 3.015748 
1 1 1    4    8   21 o   45.664   0.8920  2088.99   81.421  2008.46  113.247  2175.16  117.146   44.753   1.2652   46.574   1.2576 -1.820900 1.783945 
1 1 1    4    8   22 o   32.024   0.7639  1027.97   48.902  1035.38   68.160  1020.10   70.202   32.145   1.0602   31.904   1.1002 0.2405243 1.527895 
1 1 1    4    8   23 o   18.494   0.6318  343.497   21.930  345.199   26.775  340.026   38.227   18.569   0.7209   18.418   1.0377 0.1507111 1.263597 
1 1 1    4    8   24 o   37.571   0.8163  1413.78   61.336  1413.78   61.336   0.0000   0.0000   37.571   0.8163  ?   ?       ?      ? 
1 1 1    4    8   25 o   22.554   0.5845  509.110   26.366  509.110   26.366   0.0000   0.0000   22.554   0.5845  ?   ?       ?      ? 
1 1 1    4    8   26 o   33.220   0.7798  1105.74   51.811  1105.74   51.811   0.0000   0.0000   33.220   0.7798  ?   ?       ?      ? 
1 1 1    4    8   27 o   23.364   0.5180  547.090   24.197  568.347   34.361  526.177   34.080   23.816   0.7214   22.913   0.7437 0.9020329 1.036079 
1 1 1    4    8   28 o   15.709   0.5381  247.611   16.858  244.914   24.702  249.963   23.065   15.627   0.7903   15.791   0.7303 -0.1635542 1.076102 
1 1 1    4    8   29 f   32.114   0.5467  1034.87   35.106  1046.53   49.446  1023.01   49.851   32.298   0.7655   31.930   0.7806 0.3671074 1.093312 
1 1 1    4    8   30 o   25.829   0.5250  669.646   27.114  686.225   38.278  652.951   38.413   26.151   0.7319   25.507   0.7530 0.6444206 1.050044 
1 1 1    4    8   31 o   10.251   0.6685  106.639   13.583   94.293   19.731  117.761   18.727   9.6773   1.0195   10.825   0.8650 -1.147780 1.336972 
1 1 1    4    8   32 o   33.517   0.5555  1128.74   37.195  1062.44   52.313  1196.53   52.895   32.517   0.8044   34.516   0.7662 -1.998589 1.110919 
1 1 1    4    8   33 o   9.4411   0.6981   89.709   13.170   93.589   19.128   86.212   18.159   9.6344   0.9927   9.2477   0.9818 0.3866854 1.396203 
1 1 1    4    8   34 o   12.843   0.5982  166.820   15.200  137.845   21.356  196.566   21.639   11.700   0.9126   13.986   0.7736 -2.285169 1.196411 
1 1 1    4    8   35 o   9.9805   0.6816  100.664   13.582  107.166   19.187   94.135   19.228   10.307   0.9308   9.6540   0.9959 0.6530037 1.363135 
1 1 1    4    8   36 o   16.044   0.5495  259.187   17.623  266.711   24.841  251.563   25.006   16.280   0.7629   15.807   0.7910 0.4727945 1.098948 
1 1 1    4    8   37 o   15.565   0.5605  244.087   17.437  252.293   24.593  235.790   24.728   15.830   0.7768   15.299   0.8081 0.5307388 1.120928 
1 1 1    4    8   38 o   4.1744   1.1800   7.6385   13.897   17.646   25.394   3.3602   16.604   4.8666   1.8644   3.4823   1.4468 1.384334 2.359981 
1 1 1    4    8   39 o   28.544   0.6795  827.002   36.290  818.021   63.553  831.347   44.206   28.367   1.1202   28.721   0.7696 -0.3542023 1.359083 
1 1 1    4    8   40 o   10.369   0.8319  106.320   16.502  121.177   28.472   98.804   20.251   10.873   1.3093   9.8644   1.0265 1.008297 1.663733 
1 1 1    4    8   41 o   19.456   0.6602  383.739   24.464  384.184   41.461  383.501   30.301   19.424   1.0673   19.489   0.7774 -0.6511688E-01 1.320396 
1 1 1    4    8   42 o   13.880   0.8769  199.688   24.120  220.662   33.294  176.520   34.992   14.684   1.1337   13.075   1.3381 1.609176 1.753795 
1 1 1    4    8   43 o   16.185   0.7677  285.580   22.347  313.921   27.202  226.746   39.192   17.601   0.7727   14.770   1.3268 2.830674 1.535389 
1 1 1    4    8   44 o   11.497   0.8358  135.324   18.044  132.313   21.932  141.633   31.743   11.368   0.9646   11.626   1.3651 -0.2585115 1.671559 
1 1 1    4    8   45 o   6.2815   1.1725   43.559   14.506   41.727   18.081   46.867   24.300   6.1397   1.4880   6.4234   1.8126 -0.2836680 2.345097 
1 1 1    4    8   46 o   9.5254   1.0097  110.044   16.273  133.542   20.258   67.304   27.321   11.402   0.8883   7.6488   1.8135 3.753198 2.019400 
1 1 1    4    8   47 o   9.4203   0.7723   94.928   13.838   61.882   19.302  129.867   19.848   7.6219   1.2662   11.219   0.8846 -3.596936 1.544618 
1 1 1    4    8   48 o   4.2650   1.0167   17.105   11.611   32.294   16.215   1.1201   16.635   5.2972   1.4757   3.2328   1.3991 2.064397 2.033489 
1 1 1    4    8   49 o   8.1660   0.7934   71.836   12.924   67.973   18.557   75.475   18.010   7.9272   1.1704   8.4048   1.0714 -0.4775987 1.586785 
1 1 1    4    8   50 o   4.6457   1.0701   25.440   11.419   26.955   16.239   23.957   16.061   4.7616   1.5151   4.5299   1.5115 0.2316928 2.140126 
1 1 1    4    8   51 o   3.2077   0.9438   3.5911   10.524   14.371   15.322  -6.0363   14.480   3.7708   1.4474   2.6446   1.2118 1.126179 1.887668 
1 1 1    4    9    0 o   29.904   0.4975  895.631   29.737  938.524   42.284  853.655   41.829   30.614   0.6906   29.195   0.7164 1.418537 0.9950535 
1 1 1    4    9    1 o   47.838   0.6395  2294.23   61.169  2360.68   86.781  2228.61   86.233   48.528   0.8941   47.148   0.9145 1.379604 1.278975 
1 1 1    4    9    2 o   20.608   0.4545  425.307   18.727  422.105   26.715  428.401   26.258   20.531   0.6506   20.685   0.6347 -0.1532326 0.9089388 
1 1 1    4    9    3 o   25.663   0.4836  659.743   24.817  652.469   35.365  666.801   34.835   25.523   0.6928   25.803   0.6750 -0.2798615 0.9672836 
1 1 1    4    9    4 o   25.547   0.4876  653.847   24.909  648.196   35.476  659.342   34.983   25.437   0.6973   25.656   0.6818 -0.2187462 0.9752202 
1 1 1    4    9    5 o   34.677   0.5482  1205.61   38.006  1181.77   54.049  1228.93   53.453   34.337   0.7870   35.017   0.7632 -0.6808777 1.096345 
1 1 1    4    9    6 o   5.3065   0.5407   28.292   5.7209   25.920   8.1273   30.622   8.0544   5.0849   0.7992   5.5281   0.7285 -0.4431949 1.081384 
1 1 1    4    9    7 o   8.7307   0.4744   76.354   8.2827   76.313   11.833   76.394   11.597   8.7283   0.6779   8.7332   0.6640 -0.4922867E-02 0.9488848 
1 1 1    4    9    8 f   66.033   0.8161  4380.40  107.782  4354.93  152.485  4405.83  152.369   65.841   1.1580   66.226   1.1504 -0.3856506 1.632263 
1 1 1    4    9    9 o   77.198   0.9235  5994.08  142.574  5919.39  201.673  6068.71  201.588   76.715   1.3144   77.682   1.2975 -0.9673157 1.846972 
1 1 1    4    9   10 o   19.117   0.4672  366.002   17.864  363.698   25.215  368.324   25.313   19.057   0.6616   19.178   0.6600 -0.1208687 0.9344629 
1 1 1    4    9   11 o   39.196   0.5838  1539.23   45.768  1548.33   64.704  1530.12   64.748   39.312   0.8230   39.080   0.8284 0.2323112 1.167696 
1 1 1    4    9   12 o   22.562   0.4803  509.685   21.666  494.508   30.659  524.826   30.622   22.226   0.6897   22.898   0.6687 -0.6719227 0.9606334 
1 1 1    4    9   13 o   27.531   0.5058  758.728   27.845  741.676   39.351  775.828   39.406   27.221   0.7228   27.841   0.7077 -0.6202087 1.011585 
1 1 1    4    9   14 o   40.854   0.5971  1672.20   48.727  1575.28   68.801  1769.74   69.020   39.664   0.8673   42.044   0.8208 -2.379852 1.194126 
1 1 1    4    9   15 f   11.301   0.5514  122.562   10.902  117.354   12.533  138.758   22.101   10.830   0.5786   11.771   0.9388 -0.9412851 1.102761 
1 1 1    4    9   16 o   75.497   1.1092  5715.45  157.560  5705.95  192.510  5734.72  274.218   75.448   1.2758   75.546   1.8149 -0.9807587E-01 2.218446 
1 1 1    4    9   17 o   61.704   0.9564  3830.92  110.712  3856.59  135.178  3778.62  192.954   62.048   1.0893   61.360   1.5723 0.6878166 1.912786 
1 1 1    4    9   18 o   54.696   0.8760  2999.73   90.005  3002.79  109.873  2993.47  156.928   54.759   1.0032   54.633   1.4362 0.1255760 1.751901 
1 1 1    4    9   19 o   77.713   1.1317  6042.03  165.516  5999.21  202.013  6129.47  288.696   77.349   1.3059   78.078   1.8488 -0.7285461 2.263456 
1 1 1    4    9   20 o   15.358   0.6180  237.724   17.576  240.326   21.237  232.066   31.313   15.496   0.6852   15.220   1.0287 0.2764578 1.236043 
1 1 1    4    9   21 f   41.567   0.8599  1735.44   71.357  1816.20   99.601  1650.28  102.281   42.567   1.1699   40.568   1.2606 1.998657 1.719856 
1 1 1    4    9   22 o   86.985   1.2488  7609.67  204.227  7599.73  249.415  7629.88  355.765   86.993   1.4335   86.976   2.0452 0.1676941E-01 2.497564 
1 1 1    4    9   23 o   51.227   0.8238  2592.83   79.624  2517.17   96.932  2749.80  139.621   50.119   0.9670   52.335   1.3339 -2.215858 1.647552 
1 1 1    4    9   24 o   37.867   0.8186  1436.35   61.994  1436.35   61.994   0.0000   0.0000   37.867   0.8186  ?   ?       ?      ? 
1 1 1    4    9   25 o   47.667   0.7512  2275.67   71.614  2275.67   71.614   0.0000   0.0000   47.667   0.7512  ?   ?       ?      ? 
1 1 1    4    9   26 o   18.060   0.7587  326.869   27.404  326.869   27.404   0.0000   0.0000   18.060   0.7587  ?   ?       ?      ? 
1 1 1    4    9   27 o   25.933   0.6481  686.993   31.551  711.938   38.863  638.760   54.039   26.652   0.7291   25.213   1.0717 1.439451 1.296145 
1 1 1    4    9   28 o   13.777   0.5635  190.785   15.492  182.837   22.360  198.122   21.484   13.498   0.8283   14.055   0.7643 -0.5564880 1.127005 
1 1 1    4    9   29 o   12.485   0.6092  158.160   15.028  132.224   21.507  182.902   21.007   11.469   0.9376   13.500   0.7780 -2.030890 1.218364 
1 1 1    4    9   30 o   23.000   0.5190  531.226   23.811  481.847   33.383  582.367   33.973   21.908   0.7619   24.092   0.7051 -2.183739 1.038052 
1 1 1    4    9   31 o   20.222   0.5199  410.576   21.007  388.177   29.611  433.273   29.808   19.665   0.7529   20.780   0.7172 -1.114529 1.039840 
1 1 1    4    9   32 o   17.198   0.5315  297.155   18.276  287.838   25.790  306.554   25.904   16.926   0.7618   17.470   0.7414 -0.5437794 1.063022 
1 1 1    4    9   33 o   25.426   0.5222  649.199   26.555  646.489   37.374  651.962   37.739   25.372   0.7365   25.479   0.7406 -0.1065826 1.044465 
1 1 1    4    9   34 o   11.308   0.6374  129.604   14.325  114.911   20.508  143.602   20.018   10.673   0.9608   11.944   0.8380 -1.270681 1.274886 
1 1 1    4    9   35 o   17.211   0.5386  298.013   18.536  300.878   26.112  295.104   26.317   17.295   0.7549   17.126   0.7683 0.1685486 1.077120 
1 1 1    4    9   36 o   16.136   0.5540  262.619   17.827  284.369   25.177  240.746   25.247   16.812   0.7488   15.459   0.8166 1.352081 1.107908 
1 1 1    4    9   37 o   21.690   0.6530  467.601   26.709  497.390   46.888  453.293   32.496   22.161   1.0579   21.220   0.7657 0.9411335 1.305941 
1 1 1    4    9   38 o   23.402   0.6456  537.034   28.582  602.923   50.418  505.832   34.695   24.395   1.0333   22.409   0.7741 1.986839 1.291170 
1 1 1    4    9   39 o   11.069   0.9613  141.530   17.937   91.858   30.723  167.216   22.093   9.2704   1.7204   12.868   0.8585 -3.597740 1.922695 
1 1 1    4    9   40 o   20.038   0.6689  423.538   24.983  357.197   42.033  459.776   31.066   18.719   1.1227   21.356   0.7273 -2.636438 1.337712 
1 1 1    4    9   41 o   11.089   0.8127  127.189   17.167  120.505   28.633  130.940   21.449   10.820   1.3231   11.359   0.9442 -0.5383062 1.625454 
1 1 1    4    9   42 o   14.994   0.7160  220.712   20.393  203.636   24.789  256.464   35.870   14.167   0.8749   15.821   1.1336 -1.654559 1.431956 
1 1 1    4    9   43 o   6.3482   1.2229   45.023   15.497   47.079   18.982   40.913   26.835   6.5745   1.4794   6.1218   1.9476 0.4527206 2.445771 
1 1 1    4    9   44 o   13.392   0.8049  193.133   19.676  206.664   23.980  165.249   34.423   14.242   0.8419   12.543   1.3722 1.698405 1.609871 
1 1 1    4    9   45 o   8.3562   0.9563   69.620   15.365   59.307   18.827   90.190   26.589   7.5160   1.2524   9.1963   1.4456 -1.680319 1.912683 
1 1 1    4    9   46 o   10.436   0.8543  117.329   16.575  122.882   20.375  106.463   28.500   10.915   0.9333   9.9569   1.4312 0.9581985 1.708614 
1 1 1    4    9   47 o   5.9916   1.1361   43.896   14.199   52.259   17.445   27.481   24.440   6.8850   1.3148   5.0982   1.8532 1.786870 2.272216 
1 1 1    4    9   48 o   5.4921   0.9538   33.361   11.869   12.271   16.614   55.345   16.963   3.8193   1.4958   7.1649   1.1838 -3.345550 1.907541 
1 1 1    4    9   49 f   4.1370   1.0688   17.495   11.691   12.398   16.674   22.423   16.395   3.8039   1.4958   4.4701   1.5270 -0.6661975 2.137580 
1 1 1    4    9   50 o   4.1135   1.0649   18.237   11.514   21.718   16.367   14.825   16.201   4.3515   1.5237   3.8755   1.4882 0.4760864 2.129874 
1 1 1    4    9   51 f   3.9996   1.0301   16.928   11.328   26.459   15.793   6.8276   16.259   4.6386   1.4961   3.3605   1.4164 1.278089 2.060186 
1 1 1    4   10    0 o   13.404   0.4150  180.455   11.090  167.436   15.893  192.809   15.482   12.930   0.6146   13.877   0.5578 -0.9469357 0.8299598 
1 1 1    4   10    1 o   19.893   0.4420  397.230   17.544  372.408   25.081  421.009   24.549   19.282   0.6504   20.504   0.5986 -1.222155 0.8839250 
1 1 1    4   10    2 o   28.747   0.4953  827.674   28.471  849.154   40.676  807.044   39.863   29.113   0.6986   28.382   0.7023 0.7313175 0.9905726 
1 1 1    4   10    3 o   12.472   0.4424  156.707   10.968  140.118   15.759  172.293   15.275   11.827   0.6662   13.117   0.5822 -1.290464 0.8847799 
1 1 1    4   10    4 o   22.454   0.4695  505.604   21.060  486.430   30.112  523.962   29.464   22.036   0.6833   22.872   0.6441 -0.8365707 0.9390039 
1 1 1    4   10    5 o   18.431   0.4561  340.180   16.812  343.913   23.953  336.555   23.603   18.531   0.6463   18.332   0.6438 0.1992149 0.9122384 
1 1 1    4   10    6 o   15.412   0.4552  238.537   13.981  217.050   19.863  259.634   19.682   14.721   0.6746   16.103   0.6111 -1.381708 0.9103013 
1 1 1    4   10    7 o   49.855   0.6703  2493.07   66.837  2519.51   94.635  2466.75   94.408   50.120   0.9441   49.591   0.9519 0.5287170 1.340655 
1 1 1    4   10    8 o   21.049   0.4723  443.811   19.875  459.322   28.170  428.438   28.045   21.416   0.6577   20.683   0.6780 0.7334538 0.9445654 
1 1 1    4   10    9 o   24.016   0.4868  577.840   23.369  559.214   33.111  596.328   32.988   23.630   0.7006   24.403   0.6759 -0.7728214 0.9735057 
1 1 1    4   10   10 o   50.363   0.6749  2542.54   67.975  2498.15   96.142  2586.90   96.119   49.923   0.9629   50.804   0.9460 -0.8810768 1.349839 
1 1 1    4   10   11 o   50.419   0.6744  2547.23   67.996  2487.76   96.162  2606.70   96.158   49.829   0.9649   51.008   0.9426 -1.179527 1.348895 
1 1 1    4   10   12 o   43.216   0.6140  1870.19   53.066  1882.41   75.088  1857.99   75.006   43.357   0.8659   43.075   0.8706 0.2823792 1.227944 
1 1 1    4   10   13 o   60.610   0.9433  3691.85  107.404  3705.48  131.206  3664.15  186.993   60.812   1.0788   60.408   1.5477 0.4037437 1.886605 
1 1 1    4   10   14 o   36.449   0.6445  1311.28   40.423  1293.48   46.379  1367.54   82.455   35.953   0.6450   36.944   1.1159 -0.9911270 1.288913 
1 1 1    4   10   15 o   14.748   0.5806  225.221   14.287  231.737   16.347  204.146   29.397   15.220   0.5370   14.277   1.0295 0.9428024 1.161180 
1 1 1    4   10   16 o   37.132   0.7153  1397.76   49.459  1428.55   60.223  1333.98   86.685   37.779   0.7971   36.486   1.1879 1.292576 1.430539 
1 1 1    4   10   17 o  110.888   1.5648 12475.98  325.326 12662.06  397.934 12100.94  564.926  112.279   1.7721  109.496   2.5797 2.783730 3.129686 
1 1 1    4   10   18 o   8.1267   0.7116   61.629   11.147   49.267   13.732   85.511   19.087   7.0138   0.9790   9.2395   1.0329 -2.225731 1.423120 
1 1 1    4   10   19 o   75.267   1.0905  5628.67  154.900  5511.69  188.969  5868.28  270.439   74.137   1.2745   76.398   1.7699 -2.261322 2.181036 
1 1 1    4   10   20 o   32.147   0.6688  1041.65   39.965  1053.29   48.447  1016.86   70.702   32.439   0.7468   31.854   1.1098 0.5843220 1.337613 
1 1 1    4   10   21 o   35.591   0.7036  1280.20   46.606  1299.92   56.623  1238.78   82.068   36.033   0.7857   35.150   1.1674 0.8828964 1.407182 
1 1 1    4   10   22 o   24.206   0.6901  632.093   29.920  706.804   36.477  478.468   52.306   26.572   0.6864   21.840   1.1975 4.732325 1.380255 
1 1 1    4   10   23 o   21.899   0.6155  475.413   25.489  465.329   31.154  495.831   44.331   21.558   0.7226   22.241   0.9966 -0.6827106 1.231006 
1 1 1    4   10   24 o   14.663   0.7655  241.252   19.860  295.121   24.972  148.542   32.760   17.167   0.7273   12.159   1.3471 5.008074 1.530918 
1 1 1    4   10   25 o   45.775   0.7327  2099.15   67.080  2099.15   67.080   0.0000   0.0000   45.775   0.7327  ?   ?       ?      ? 
1 1 1    4   10   26 o   20.437   0.7387  418.585   30.194  418.585   30.194   0.0000   0.0000   20.437   0.7387  ?   ?       ?      ? 
1 1 1    4   10   27 o   28.038   0.6334  780.768   33.736  763.256   41.423  815.263   58.137   27.591   0.7507   28.485   1.0205 -0.8932877 1.266842 
1 1 1    4   10   28 o   26.841   0.5225  723.494   28.006  680.525   39.727  765.946   39.487   26.045   0.7627   27.636   0.7144 -1.591745 1.045009 
1 1 1    4   10   29 o   18.313   0.5272  337.031   19.247  304.099   27.080  370.650   27.361   17.405   0.7779   19.222   0.7117 -1.816339 1.054383 
1 1 1    4   10   30 o   14.850   0.5587  222.593   16.495  197.297   23.548  246.964   23.114   14.013   0.8402   15.687   0.7367 -1.673409 1.117437 
1 1 1    4   10   31 o   16.287   0.5419  266.388   17.651  265.366   25.040  267.398   24.885   16.255   0.7702   16.318   0.7625 -0.6282806E-01 1.083817 
1 1 1    4   10   32 o   5.5331   1.0199   32.350   11.423   29.675   16.403   34.868   15.917   5.3209   1.4849   5.7452   1.3984 -0.4242983 2.039738 
1 1 1    4   10   33 o   10.749   0.6475  116.340   13.918  118.628   19.632  114.029   19.735   10.856   0.9042   10.642   0.9272 0.2142992 1.295098 
1 1 1    4   10   34 o   15.995   0.5413  257.382   17.310  250.524   24.472  264.250   24.488   15.780   0.7754   16.209   0.7554 -0.4290257 1.082510 
1 1 1    4   10   35 o   27.924   0.5357  784.503   29.915  781.367   42.129  787.693   42.486   27.868   0.7559   27.980   0.7592 -0.1118374 1.071338 
1 1 1    4   10   36 o   29.980   0.5438  904.680   32.608  898.489   45.820  911.032   46.414   29.877   0.7668   30.084   0.7714 -0.2066402 1.087693 
1 1 1    4   10   37 o   12.319   0.7761  150.626   17.767  162.753   32.182  145.310   21.309   12.639   1.2732   12.000   0.8879 0.6392727 1.552193 
1 1 1    4   10   38 o   7.3680   1.0508   50.398   14.737   84.486   25.945   34.161   17.906   9.0720   1.4299   5.6641   1.5401 3.407896 2.101568 
1 1 1    4   10   39 o   11.169   0.9408  126.277   21.015   0.0000   0.0000  126.277   21.015  ?   ?    11.169   0.9408      ?      ? 
1 1 1    4   10   40 o   15.113   0.6879  232.599   19.915  228.896   33.182  234.684   24.898   14.986   1.1071   15.240   0.8169 -0.2540236 1.375875 
1 1 1    4   10   41 o   3.3591   1.0407  -2.5415   13.021  -8.5741   21.947   0.7359   16.176   3.4318   1.5400   3.2864   1.4001 0.1453896 2.081330 
1 1 1    4   10   42 o   4.1968   1.0501   11.329   12.642   30.160   17.989  -7.0472   17.771   5.3069   1.5785   3.0867   1.3854 2.220221 2.100207 
1 1 1    4   10   43 o   3.7693   1.1100   4.4678   14.179   12.559   17.459 -11.2108   24.302   4.0261   1.5451   3.5124   1.5942 0.5136642 2.220061 
1 1 1    4   10   44 o   7.1104   1.1353   61.921   15.834   76.361   19.443   33.478   27.287   8.5817   1.1328   5.6392   1.9678 2.942574 2.270580 
1 1 1    4   10   45 o   5.0772   1.2052   27.845   14.425   31.774   17.892   20.549   24.383   5.3559   1.5693   4.7986   1.8297 0.5572667 2.410478 
1 1 1    4   10   46 o   7.9578   0.9783   66.151   14.960   56.719   18.905   81.950   24.467   7.1830   1.3659   8.7327   1.4009 -1.549708 1.956562 
1 1 1    4   10   47 o   7.4856   1.0280   56.686   14.704   37.300   18.190   93.236   24.976   5.6959   1.5537   9.2752   1.3464 -3.579295 2.055922 
1 1 1    4   10   48 o   9.8113   0.7126  103.653   13.625  126.395   19.015   79.659   19.532   11.009   0.8636   8.6131   1.1338 2.396317 1.425269 
1 1 1    4   10   49 o   4.7762   1.0561   26.417   11.403   32.964   16.304   20.149   15.953   5.2767   1.4832   4.2758   1.5039 1.000882 2.112287 
1 1 1    4   10   50 o   7.8384   0.8052   67.693   12.604   67.227   18.258   68.116   17.421   7.7914   1.1717   7.8854   1.1047 -0.9395266E-01 1.610305 
1 1 1    4   10   51 o   7.0014   0.9186   56.328   12.449   74.063   18.753   42.356   16.646   8.1219   1.1545   5.8808   1.4292 2.241021 1.837274 
1 1 1    4   11    0 o   22.054   0.4437  487.038   19.566  488.470   28.067  485.684   27.289   22.085   0.6354   22.023   0.6196 0.6229782E-01 0.8874802 
1 1 1    4   11    1 o   5.9413   0.4811   35.280   5.6733   41.597   8.2534   29.622   7.8114   6.4449   0.6403   5.4377   0.7183 1.007236 0.9622342 
1 1 1    4   11    2 o   49.956   0.6617  2504.43   66.084  2440.30   94.065  2566.93   92.861   49.322   0.9536   50.591   0.9178 -1.269287 1.323480 
1 1 1    4   11    3 o   26.834   0.4883  722.038   26.177  697.294   37.504  745.544   36.554   26.384   0.7107   27.284   0.6699 -0.9001694 0.9766755 
1 1 1    4   11    4 o   21.730   0.4662  474.260   20.203  441.885   28.969  504.913   28.188   21.004   0.6896   22.455   0.6276 -1.451126 0.9324667 
1 1 1    4   11    5 o   28.553   0.5055  816.515   28.867  830.818   41.201  802.725   40.456   28.799   0.7153   28.308   0.7146 0.4910412 1.011093 
1 1 1    4   11    6 o   40.981   0.5970  1685.73   48.858  1594.05   69.481  1775.40   68.716   39.874   0.8712   42.088   0.8163 -2.213657 1.193934 
1 1 1    4   11    7 o   12.892   0.4574  166.578   11.774  155.421   16.621  177.815   16.681   12.458   0.6671   13.327   0.6259 -0.8684454 0.9147143 
1 1 1    4   11    8 o   19.974   0.4688  400.018   18.693  372.410   26.496  427.377   26.376   19.286   0.6869   20.662   0.6383 -1.376060 0.9376842 
1 1 1    4   11    9 o   49.165   0.6632  2422.44   65.196  2362.99   92.321  2481.58   92.083   48.562   0.9506   49.768   0.9251 -1.206291 1.326427 
1 1 1    4   11   10 o   12.686   0.4681  161.289   11.848  175.010   16.803  147.724   16.707   13.224   0.6353   12.149   0.6876 1.075362 0.9361931 
1 1 1    4   11   11 o   20.130   0.4693  405.539   18.893  403.841   26.746  407.231   26.691   20.088   0.6657   20.172   0.6616 -0.8424377E-01 0.9385495 
1 1 1    4   11   12 o   14.852   0.4233  219.820   12.321  216.303   15.852  225.188   19.583   14.704   0.5391   15.001   0.6527 -0.2972422 0.8465482 
1 1 1    4   11   13 o   68.839   0.9971  4822.06  117.349  4888.10  135.161  4619.87  236.501   69.865   0.9673   67.812   1.7438 2.052711 1.994114 
1 1 1    4   11   14 o   54.709   0.8107  2964.83   76.576  2932.14   88.058  3066.26  155.095   54.123   0.8135   55.294   1.4024 -1.171329 1.621310 
1 1 1    4   11   15 o   7.5735   0.7782   64.639   9.3442   70.510   10.823   47.446   18.519   8.3945   0.6446   6.7524   1.4165 1.642051 1.556309 
1 1 1    4   11   16 o   97.792   1.3729  9577.00  253.103  9504.51  309.429  9723.58  439.978   97.319   1.5898   98.264   2.2387 -0.9451370 2.745784 
1 1 1    4   11   17 o   51.862   0.8860  2777.98   84.793  2924.37  103.379  2477.01  148.228   54.039   0.9565   49.684   1.4917 4.354969 1.772027 
1 1 1    4   11   18 o   77.862   1.1508  6125.17  167.966  6192.73  205.189  5987.96  292.429   78.579   1.3056   77.144   1.8953 1.434586 2.301510 
1 1 1    4   11   19 o   32.325   0.6556  1036.61   39.657  1019.08   48.024  1074.18   70.313   31.907   0.7526   32.742   1.0737 -0.8345623 1.311213 
1 1 1    4   11   20 o   23.652   0.6125  558.089   27.044  554.360   32.759  566.070   47.922   23.534   0.6960   23.770   1.0081 -0.2355633 1.224971 
1 1 1    4   11   21 o   50.270   0.8257  2520.86   77.914  2495.39   94.789  2573.94  136.805   49.905   0.9497   50.634   1.3509 -0.7290344 1.651328 
1 1 1    4   11   22 o   9.7938   0.7665   97.961   14.426  103.251   18.331   89.354   23.381   10.152   0.9029   9.4359   1.2389 0.7157707 1.532992 
1 1 1    4   11   23 f   25.440   0.6436  655.565   30.722  669.381   37.662  628.085   53.115   25.855   0.7283   25.025   1.0612 0.8293552 1.287105 
1 1 1    4   11   24 o   23.543   0.6445  565.006   28.487  584.193   35.062  527.740   48.862   24.151   0.7259   22.934   1.0653 1.217180 1.289071 
1 1 1    4   11   25 o   48.859   0.7628  2392.58   74.537  2392.58   74.537   0.0000   0.0000   48.859   0.7628  ?   ?       ?      ? 
1 1 1    4   11   26 o   46.185   0.9043  2140.56   83.526  2140.56   83.526   0.0000   0.0000   46.185   0.9043  ?   ?       ?      ? 
1 1 1    4   11   27 o   9.1192   0.8327   82.971   14.651   80.850   18.331   86.722   24.379   8.9674   1.0221   9.2710   1.3148 -0.3036137 1.665323 
1 1 1    4   11   28 o   40.153   0.6001  1620.13   48.160  1680.93   67.903  1558.58   68.316   40.915   0.8298   39.390   0.8672 1.524593 1.200240 
1 1 1    4   11   29 o   16.858   0.5237  284.736   17.629  308.756   25.466  262.634   24.428   17.540   0.7259   16.175   0.7551 1.365393 1.047446 
1 1 1    4   11   30 o   21.861   0.6253  481.081   25.974  482.631   32.105  478.145   44.192   21.930   0.7320   21.792   1.0140 0.1378441 1.250578 
1 1 1    4   11   31 o   4.5839   1.1569   16.685   13.064   11.403   16.292   26.199   21.865   3.9479   1.4979   5.2198   1.7635 -1.271865 2.313806 
1 1 1    4   11   32 o   27.608   0.6293  753.955   33.188  724.846   40.869  810.312   56.867   26.862   0.7607   28.354   1.0028 -1.492252 1.258691 
1 1 1    4   11   33 o   16.151   0.5434  262.449   17.523  244.126   24.678  281.079   24.885   15.579   0.7920   16.722   0.7441 -1.143276 1.086715 
1 1 1    4   11   34 o   17.976   0.5284  324.984   18.998  324.419   26.875  325.548   26.858   17.960   0.7482   17.992   0.7464 -0.3148460E-01 1.056850 
1 1 1    4   11   35 o   20.178   0.5266  409.612   21.246  419.626   30.148  399.731   29.947   20.424   0.7380   19.932   0.7512 0.4921589 1.053133 
1 1 1    4   11   36 o   10.980   0.6496  121.921   14.194  137.237   20.243  107.110   19.907   11.665   0.8677   10.295   0.9668 1.370131 1.299103 
1 1 1    4   11   37 o   15.496   0.7114  242.387   20.430  244.860   36.609  241.269   24.620   15.519   1.1795   15.474   0.7955 0.4453468E-01 1.422731 
1 1 1    4   11   38 o   19.398   0.6934  392.228   24.647  352.104   43.637  411.024   29.867   18.595   1.1733   20.201   0.7393 -1.605293 1.386793 
1 1 1    4   11   39 o   5.5542   1.2082   32.841   14.504   26.837   24.875   35.933   17.852   5.3183   1.8772   5.7900   1.5217 -0.4717031 2.416458 
1 1 1    4   11   40 o   15.686   0.6974  250.735   20.680  247.480   35.458  252.413   25.459   15.568   1.1388   15.804   0.8054 -0.2362328 1.394839 
1 1 1    4   11   41 o   29.757   0.6609  894.119   37.585  918.867   63.622  880.853   46.582   30.004   1.0602   29.511   0.7892 0.4935894 1.321734 
1 1 1    4   11   42 o   9.2724   0.7679   88.189   14.232   91.094   20.536   85.505   19.743   9.4182   1.0902   9.1265   1.0816 0.2916241 1.535745 
1 1 1    4   11   43 o   11.530   0.8048  131.630   17.773  118.727   21.758  157.501   30.809   10.755   1.0115   12.304   1.2520 -1.548538 1.609558 
1 1 1    4   11   44 o   18.080   0.6969  332.115   23.500  324.181   28.370  349.460   41.949   17.832   0.7955   18.327   1.1444 -0.4954948 1.393753 
1 1 1    4   11   45 o   17.546   0.7887  314.449   27.676  314.449   27.676   0.0000   0.0000   17.546   0.7887  ?   ?       ?      ? 
1 1 1    4   11   46 o   8.7527   0.9888   85.928   15.713   91.267   19.518   76.096   26.488   9.3492   1.0438   8.1562   1.6798 1.193030 1.977654 
1 1 1    4   11   47 o   9.8561   0.8223  103.259   15.594  101.476   19.526  106.398   25.911   9.8263   0.9936   9.8860   1.3105 -0.5971622E-01 1.644577 
1 1 1    4   11   48 o   3.8328   1.0334   13.483   11.009   15.512   15.875   11.604   15.279   3.9770   1.4851   3.6886   1.4373 0.2883573 2.066712 
1 1 1    4   11   49 o   4.3172   0.9744   16.962   11.264   38.591   16.518  -1.8371   15.400   5.6981   1.4468   2.9363   1.3057 2.761857 1.948867 
1 1 1    4   11   50 o   3.1432   1.3613   2.7268   15.773   2.7268   15.773   0.0000   0.0000   3.1432   1.3613  ?   ?       ?      ? 
1 1 1    4   12    0 o   13.642   0.4198  187.336   11.392  171.177   16.482  202.115   15.763   13.075   0.6303   14.209   0.5547 -1.134646 0.8396101 
1 1 1    4   12    1 f   27.781   0.4792  772.378   26.616  798.517   38.266  747.882   37.044   28.236   0.6776   27.326   0.6778 0.9099064 0.9584273 
1 1 1    4   12    2 o   49.588   0.6582  2467.36   65.244  2410.75   93.029  2522.16   91.527   49.025   0.9488   50.151   0.9125 -1.125759 1.316393 
1 1 1    4   12    3 o   22.513   0.4624  507.711   20.803  502.681   29.960  512.394   28.908   22.404   0.6686   22.621   0.6390 -0.2168484 0.9248509 
1 1 1    4   12    4 o   62.280   0.7766  3893.92   96.713  3847.02  137.458  3939.89  136.096   61.906   1.1102   62.654   1.0861 -0.7479515 1.553129 
1 1 1    4   12    5 o   26.132   0.4892  683.741   25.556  685.000   36.666  682.551   35.641   26.154   0.7009   26.109   0.6825 0.4585838E-01 0.9783623 
1 1 1    4   12    6 o   57.874   0.7392  3359.95   85.519  3260.44  121.438  3457.85  120.452   57.020   1.0649   58.727   1.0255 -1.706753 1.478400 
1 1 1    4   12    7 o   20.580   0.4675  423.833   19.228  445.568   27.431  402.838   26.961   21.099   0.6501   20.061   0.6720 1.037817 0.9349491 
1 1 1    4   12    8 o   53.515   0.6997  2869.34   74.893  2869.56  106.176  2869.13  105.656   53.517   0.9920   53.514   0.9872 0.3543854E-02 1.399488 
1 1 1    4   12    9 f   56.911   0.7289  3245.05   82.966  3246.56  117.532  3243.55  117.133   56.924   1.0324   56.898   1.0293 0.2608109E-01 1.457829 
1 1 1    4   12   10 o   70.837   0.7804  5019.34  108.361  4983.36  139.736  5073.61  171.625   70.533   0.9906   71.140   1.2062 -0.6068497 1.560848 
1 1 1    4   12   11 o   33.952   0.6302  1147.47   36.736  1141.12   42.181  1167.39   74.746   33.770   0.6245   34.134   1.0949 -0.3643456 1.260484 
1 1 1    4   12   12 o   47.256   0.7702  2272.71   61.958  2306.11   71.233  2168.94  125.567   48.002   0.7420   46.509   1.3499 1.493233 1.540395 
1 1 1    4   12   13 o   27.067   0.5540  691.852   26.188  652.267   29.988  819.025   53.750   25.533   0.5872   28.600   0.9397 -3.066988 1.108095 
1 1 1    4   12   14 o   6.5853   0.6659   37.505   7.9774   30.245   9.2280   58.978   15.870   5.4968   0.8394   7.6738   1.0341 -2.176985 1.331866 
1 1 1    4   12   15 o   17.484   0.5728  295.264   19.022  274.027   23.127  339.672   33.443   16.548   0.6988   18.420   0.9078 -1.871454 1.145612 
1 1 1    4   12   16 o   18.071   0.5751  315.015   19.795  290.606   24.123  365.321   34.632   17.041   0.7078   19.101   0.9065 -2.060617 1.150140 
1 1 1    4   12   17 o   28.591   0.6502  826.261   34.616  840.031   42.085  797.462   60.863   28.970   0.7264   28.211   1.0787 0.7589874 1.300458 
1 1 1    4   12   18 o   44.272   0.7789  1978.09   64.163  2002.87   77.876  1925.71  113.218   44.724   0.8706   43.819   1.2919 0.9045601 1.557858 
1 1 1    4   12   19 o   45.179   0.7865  2058.70   66.254  2082.08   80.534  2009.72  116.541   45.597   0.8831   44.761   1.3018 0.8367310 1.573083 
1 1 1    4   12   20 o   7.9813   0.9003   66.830   13.387   72.550   17.112   57.807   21.491   8.5084   1.0056   7.4542   1.4936 1.054263 1.800578 
1 1 1    4   12   21 o   23.190   0.5961  544.051   23.703  549.259   27.307  528.130   47.742   23.427   0.5828   22.953   1.0400 0.4743710 1.192161 
1 1 1    4   12   22 o   64.411   0.9959  4196.48  119.937  4246.46  146.206  4093.63  209.718   65.060   1.1236   63.762   1.6445 1.298386 1.991747 
1 1 1    4   12   23 o   28.567   0.6649  831.951   35.454  858.449   43.382  778.667   61.519   29.277   0.7409   27.858   1.1042 1.419500 1.329704 
1 1 1    4   12   24 o   34.943   0.7067  1240.36   46.079  1268.00   56.218  1183.79   80.436   35.567   0.7903   34.318   1.1719 1.249249 1.413487 
1 1 1    4   12   25 o   21.224   0.7323  451.482   31.084  451.482   31.084   0.0000   0.0000   21.224   0.7323  ?   ?       ?      ? 
1 1 1    4   12   26 o   24.687   0.7287  611.049   35.978  611.049   35.978   0.0000   0.0000   24.687   0.7287  ?   ?       ?      ? 
1 1 1    4   12   27 o   23.307   0.6206  541.792   27.520  533.424   33.908  557.943   47.108   23.060   0.7352   23.553   1.0000 -0.4929771 1.241209 
1 1 1    4   12   28 o   32.992   0.5505  1093.17   36.294  1040.58   51.232  1146.15   51.423   32.192   0.7957   33.791   0.7609 -1.599449 1.100968 
1 1 1    4   12   29 o   12.024   0.5822  144.485   13.949  153.428   20.832  137.219   18.779   12.358   0.8429   11.689   0.8033 0.6685047 1.164345 
1 1 1    4   12   30 o   13.529   0.5674  184.268   15.317  170.093   21.718  198.297   21.606   13.008   0.8348   14.051   0.7688 -1.042643 1.134889 
1 1 1    4   12   31 o   19.730   0.5190  391.386   20.443  362.711   28.822  420.417   29.001   18.999   0.7585   20.461   0.7087 -1.461851 1.038073 
1 1 1    4   12   32 o   21.233   0.5180  452.903   21.955  416.355   30.771  490.799   31.334   20.358   0.7558   22.109   0.7086 -1.751343 1.036014 
1 1 1    4   12   33 o   26.911   0.5316  729.317   28.561  777.810   40.323  680.499   40.459   27.816   0.7248   26.007   0.7778 1.808519 1.063212 
1 1 1    4   12   34 f   14.885   0.5661  223.127   16.847  217.445   23.862  228.774   23.789   14.694   0.8120   15.075   0.7890 -0.3808422 1.132171 
1 1 1    4   12   35 f   23.795   0.5228  569.658   24.876  573.547   35.063  565.716   35.297   23.877   0.7342   23.712   0.7443 0.1655083 1.045503 
1 1 1    4   12   36 o   10.217   0.8445   99.273   16.248  126.825   29.538   87.321   19.455   11.149   1.3247   9.2855   1.0476 1.862986 1.688924 
1 1 1    4   12   37 o   26.233   0.6666  701.117   32.781  681.253   56.931  710.968   40.094   25.900   1.0991   26.567   0.7546 -0.6667614 1.333175 
1 1 1    4   12   38 o   10.598   0.8784  115.691   17.119  112.067   30.734  117.321   20.612   10.432   1.4730   10.764   0.9574 -0.3317823 1.756833 
1 1 1    4   12   39 o   4.3516   1.1869   12.213   14.157   20.809   23.829   7.5243   17.600   4.9227   1.8232   3.7805   1.5201 1.142184 2.373825 
1 1 1    4   12   40 o   7.1364   1.1165   51.285   14.880   68.950   25.996   42.677   18.146   7.9758   1.6826   6.2970   1.4679 1.678791 2.232936 
1 1 1    4   12   41 o   8.8820   0.8372   84.611   13.751   56.186   19.538  112.508   19.356   7.2452   1.3990   10.519   0.9201 -3.273629 1.674470 
1 1 1    4   12   42 o   13.618   0.6033  188.717   16.432  186.452   23.238  190.982   23.237   13.535   0.8585   13.701   0.8480 -0.1663656 1.206680 
1 1 1    4   12   43 o   23.577   0.6506  550.354   28.941  515.849   35.020  624.678   51.397   22.526   0.7773   24.627   1.0435 -2.101568 1.301197 
1 1 1    4   12   44 o   8.0849   1.0902   77.488   15.741   88.161   19.208   55.658   27.469   9.2304   1.0405   6.9394   1.9161 2.290987 2.180408 
1 1 1    4   12   45 o   6.1633   1.1884   42.687   14.455   41.697   17.640   44.709   25.218   6.1105   1.4629   6.2161   1.8734 -0.1056705 2.376889 
1 1 1    4   12   46 o   8.7803   0.8923   80.398   15.030   75.430   18.562   89.857   25.613   8.4661   1.0963   9.0944   1.4081 -0.6283207 1.784574 
1 1 1    4   12   47 o   5.4753   1.5334   35.085   17.459   35.085   17.459   0.0000   0.0000   5.4753   1.5334  ?   ?       ?      ? 
1 1 1    4   12   48 o   6.0374   1.4630   42.685   17.480   42.685   17.480   0.0000   0.0000   6.0374   1.4630  ?   ?       ?      ? 
1 1 1    4   12   49 o   9.6139   0.9835   99.200   18.911   99.200   18.911   0.0000   0.0000   9.6139   0.9835  ?   ?       ?      ? 
1 1 1    4   12   50 o   5.6336   1.4493   39.010   16.423   39.010   16.423   0.0000   0.0000   5.6336   1.4493  ?   ?       ?      ? 
1 1 1    4   13    0 o   45.581   0.6112  2082.14   55.700  2058.56   79.557  2104.81   78.008   45.327   0.8776   45.836   0.8510 -0.5090294 1.222412 
1 1 1    4   13    1 o   22.724   0.4475  516.211   20.323  534.020   29.448  500.012   28.084   23.097   0.6375   22.350   0.6283 0.7472286 0.8950488 
1 1 1    4   13    2 o   30.060   0.5002  904.668   30.057  905.761   43.219  903.644   41.831   30.077   0.7185   30.043   0.6962 0.3403854E-01 1.000425 
1 1 1    4   13    3 o   28.890   0.4971  835.281   28.710  843.984   41.345  827.176   39.899   29.035   0.7120   28.745   0.6940 0.2897472 0.9942732 
1 1 1    4   13    4 o   26.070   0.4842  679.614   25.234  710.565   36.330  650.766   35.074   26.643   0.6818   25.497   0.6878 1.145977 0.9684631 
1 1 1    4   13    5 o   89.547   1.0402  8054.20  186.254  7935.15  264.383  8171.49  262.435   88.886   1.4872   90.208   1.4546 -1.322464 2.080309 
1 1 1    4   13    6 f   49.004   0.6580  2405.07   64.481  2412.97   91.883  2397.41   90.513   49.082   0.9360   48.925   0.9250 0.1575203 1.315968 
1 1 1    4   13    7 o   84.370   0.9882  7142.98  166.746  7131.82  236.473  7154.02  235.160   84.304   1.4025   84.437   1.3925 -0.1331787 1.976393 
1 1 1    4   13    8 o   15.445   0.4210  240.898   12.680  249.326   16.379  228.290   20.032   15.786   0.5188   15.104   0.6632 0.6828537 0.8419631 
1 1 1    4   13    9 o   32.724   0.6214  1071.34   34.932  1070.51   40.169  1073.90   70.755   32.709   0.6140   32.739   1.0806 -0.3085327E-01 1.242855 
1 1 1    4   13   10 o   48.719   0.7379  2320.00   62.465  2263.92   71.836  2493.87  126.489   47.560   0.7552   49.878   1.2680 -2.318008 1.475838 
1 1 1    4   13   11 o   37.065   0.6531  1362.28   41.662  1349.76   47.853  1401.49   84.690   36.728   0.6515   37.401   1.1322 -0.6737556 1.306221 
1 1 1    4   13   12 o   50.970   0.7763  2576.83   68.257  2552.11   78.480  2653.59  138.309   50.496   0.7771   51.445   1.3442 -0.9486427 1.552696 
1 1 1    4   13   13 o   26.035   0.6050  698.336   26.455  716.002   30.323  642.042   54.130   26.752   0.5667   25.318   1.0690 1.433994 1.209929 
1 1 1    4   13   14 o   26.025   0.5882  681.823   26.127  685.413   30.000  670.552   53.162   26.174   0.5731   25.875   1.0273 0.2987576 1.176309 
1 1 1    4   13   15 o   18.740   0.5819  342.018   20.856  320.843   25.607  383.742   35.945   17.905   0.7151   19.576   0.9181 -1.671358 1.163704 
1 1 1    4   13   16 o   44.916   0.7591  1986.78   64.477  1918.69   78.582  2127.08  112.795   43.772   0.8976   46.060   1.2244 -2.288155 1.518204 
1 1 1    4   13   17 o   33.202   0.7781  1105.44   51.628  1130.24   72.173  1079.45   73.884   33.586   1.0745   32.819   1.1256 0.7665062 1.556111 
1 1 1    4   13   18 o   14.723   0.7204  218.536   21.081  236.793   29.120  198.432   30.557   15.375   0.9470   14.071   1.0858 1.304069 1.440718 
1 1 1    4   13   19 o   55.023   1.0033  3037.82  110.315  2867.68  153.675  3218.69  158.452   53.432   1.4380   56.615   1.3994 -3.182400 2.006549 
1 1 1    4   13   20 o  113.420   1.8487 13078.05  418.765 13774.19  589.726 12370.00  594.751  116.522   2.5305  110.317   2.6956 6.205101 3.697313 
1 1 1    4   13   21 o   12.114   0.7419  159.490   16.236  183.562   20.136  114.748   27.451   13.539   0.7436   10.690   1.2840 2.849314 1.483796 
1 1 1    4   13   22 o   23.275   0.6335  550.810   27.427  565.211   33.402  521.003   48.054   23.758   0.7030   22.791   1.0542 0.9670086 1.267098 
1 1 1    4   13   23 o   25.717   0.6656  686.296   31.634  728.653   38.720  601.279   54.856   26.968   0.7179   24.465   1.1211 2.503065 1.331246 
1 1 1    4   13   24 o   51.674   0.8657  2723.75   83.261  2792.21  101.454  2582.52  145.714   52.742   0.9618   50.606   1.4397 2.136425 1.731401 
1 1 1    4   13   25 o   31.742   0.6951  1040.30   40.837  1092.06   49.874  935.011   71.133   33.002   0.7556   30.481   1.1668 2.521212 1.390131 
1 1 1    4   13   26 o   30.531   0.7568  935.129   46.215  935.129   46.215   0.0000   0.0000   30.531   0.7568  ?   ?       ?      ? 
1 1 1    4   13   27 o   21.046   0.6147  450.667   24.692  464.847   30.908  425.653   41.052   21.526   0.7179   20.567   0.9980 0.9583263 1.229402 
1 1 1    4   13   28 o   16.674   0.6579  286.736   20.593  302.030   25.496  258.029   34.930   17.348   0.7348   16.000   1.0916 1.348106 1.315893 
1 1 1    4   13   29 o   29.116   0.5297  851.148   30.835  826.353   43.521  876.142   43.695   28.689   0.7585   29.543   0.7395 -0.8545494 1.059327 
1 1 1    4   13   30 o   33.010   0.5516  1095.26   36.412  1102.12   51.234  1088.26   51.759   33.116   0.7736   32.904   0.7865 0.2115936 1.103181 
1 1 1    4   13   31 o   20.239   0.5210  412.420   20.997  367.872   29.655  457.205   29.734   19.136   0.7749   21.342   0.6966 -2.206722 1.041953 
1 1 1    4   13   32 o   7.8753   0.8284   64.554   12.521   52.962   18.008   75.403   17.421   7.1099   1.3148   8.6408   1.0080 -1.530866 1.656775 
1 1 1    4   13   33 f   21.256   0.5209  454.283   22.132  434.639   31.055  474.556   31.549   20.788   0.7470   21.725   0.7261 -0.9370670 1.041713 
1 1 1    4   13   34 o   12.470   0.5996  156.733   14.953  157.810   21.178  155.663   21.116   12.513   0.8462   12.427   0.8496 0.8582211E-01 1.199114 
1 1 1    4   13   35 o   17.531   0.5439  309.919   19.020  284.523   26.895  335.327   26.901   16.806   0.8001   18.255   0.7368 -1.448927 1.087707 
1 1 1    4   13   36 f   22.810   0.6695  539.748   28.240  488.171   49.312  564.919   34.449   21.927   1.1244   23.692   0.7270 -1.764938 1.338993 
1 1 1    4   13   37 o   15.506   0.7441  254.536   20.871  217.849   37.228  271.351   25.204   14.603   1.2747   16.409   0.7680 -1.805565 1.488152 
1 1 1    4   13   38 f   25.525   0.7653  657.216   39.070   0.0000   0.0000  657.216   39.070  ?   ?    25.525   0.7653      ?      ? 
1 1 1    4   13   39 o   18.084   0.6675  331.302   22.936  333.221   39.104  330.296   28.318   18.084   1.0812   18.084   0.7829 -0.6313324E-03 1.334910 
1 1 1    4   13   40 f   17.130   0.6695  300.620   21.968  289.673   36.387  306.899   27.557   16.841   1.0803   17.419   0.7910 -0.5780735 1.338934 
1 1 1    4   13   41 o   14.004   0.5999  199.296   16.797  197.975   24.038  200.557   23.479   13.955   0.8613   14.053   0.8354 -0.9750557E-01 1.199877 
1 1 1    4   13   42 f   6.4449   1.0182   45.091   12.915   58.261   18.783   33.282   17.786   7.3722   1.3225   5.5175   1.5485 1.854619 2.036407 
1 1 1    4   13   43 o   9.0853   1.0045   92.176   16.365   99.557   20.222   78.172   27.855   9.8215   1.0295   8.3490   1.7252 1.472458 2.009030 
1 1 1    4   13   44 o   5.8018   1.5288   37.606   17.989   37.606   17.989   0.0000   0.0000   5.8018   1.5288  ?   ?       ?      ? 
1 1 1    4   13   45 o   6.7157   1.3944   50.022   18.116   50.022   18.116   0.0000   0.0000   6.7157   1.3944  ?   ?       ?      ? 
1 1 1    4   13   46 o   4.6998   1.5587   24.441   17.090   24.441   17.090   0.0000   0.0000   4.6998   1.5587  ?   ?       ?      ? 
1 1 1    4   13   47 o   11.412   0.8749  136.015   19.967  136.015   19.967   0.0000   0.0000   11.412   0.8749  ?   ?       ?      ? 
1 1 1    4   13   48 o   5.4034   1.1544   36.024   13.426   38.444   16.710   31.616   22.553   5.6973   1.4598   5.1095   1.7886 0.5877719 2.308756 
1 1 1    4   13   49 o   8.3635   0.7653   76.604   12.754   83.555   18.034   69.650   18.039   8.7792   1.0271   7.9477   1.1348 0.8314762 1.530629 
1 1 1    4   14    0 o   41.996   0.5773  1764.83   48.472  1836.59   69.387  1696.43   67.742   42.830   0.8100   41.162   0.8229 1.667538 1.154670 
1 1 1    4   14    1 o   42.060   0.5780  1770.21   48.610  1813.20   69.795  1729.71   67.739   42.556   0.8200   41.565   0.8149 0.9910812 1.156067 
1 1 1    4   14    2 o   59.109   0.7387  3501.08   87.314  3483.05  124.532  3518.52  122.454   58.958   1.0561   59.260   1.0332 -0.3020096 1.477453 
1 1 1    4   14    3 o   70.824   0.8511  5030.28  120.518  4949.88  171.653  5108.44  169.247   70.263   1.2215   71.385   1.1855 -1.121933 1.702177 
1 1 1    4   14    4 o   55.178   0.7040  3049.28   77.681  3093.35  110.887  3006.80  108.857   55.570   0.9977   54.787   0.9935 0.7825089 1.407982 
1 1 1    4   14    5 o   30.955   0.4678  960.233   28.480  966.128   37.104  951.779   44.434   31.073   0.5970   30.837   0.7205 0.2359047 0.9356945 
1 1 1    4   14    6 o   20.478   0.5166  414.526   18.733  408.698   21.817  430.879   36.548   20.211   0.5397   20.744   0.8809 -0.5328979 1.033118 
1 1 1    4   14    7 o   69.695   0.9676  4853.77  117.102  4835.68  135.290  4907.81  233.830   69.488   0.9735   69.903   1.6725 -0.4154816 1.935206 
1 1 1    4   14    8 o   82.823   1.1239  6883.86  161.169  6882.32  186.100  6888.47  322.350   82.882   1.1227   82.764   1.9474 0.1181946 2.247842 
1 1 1    4   14    9 o   22.929   0.5317  503.911   21.326  481.966   24.507  572.364   43.282   21.949   0.5583   23.910   0.9051 -1.961067 1.063440 
1 1 1    4   14   10 o   16.232   0.5590  271.522   15.475  279.100   17.869  248.793   30.946   16.703   0.5349   15.762   0.9817 0.9407682 1.117953 
1 1 1    4   14   11 o   3.4374   0.8289   8.9463   6.5796   5.3628   7.9415   16.791   11.750   2.7603   1.0462   4.1144   1.2861 -1.354097 1.657898 
1 1 1    4   14   12 o   47.246   0.7350  2201.43   60.045  2168.50   69.031  2303.81  121.705   46.549   0.7415   47.944   1.2693 -1.394650 1.469965 
1 1 1    4   14   13 o   49.369   0.7837  2371.88   73.251  2236.68   88.982  2656.14  129.024   47.262   0.9414   51.476   1.2532 -4.214542 1.567415 
1 1 1    4   14   14 o   78.956   1.1478  6251.65  170.233  6232.73  207.609  6290.47  297.398   78.833   1.3168   79.079   1.8804 -0.2455139 2.295585 
1 1 1    4   14   15 o   47.355   0.9243  2250.51   87.487  2308.98  122.775  2190.20  124.698   47.983   1.2794   46.727   1.3343 1.256371 1.848564 
1 1 1    4   14   16 o   53.965   1.0021  2922.08  108.153  2903.32  151.956  2941.35  153.968   53.790   1.4125   54.140   1.4219 -0.3498764 2.004255 
1 1 1    4   14   17 o   27.700   0.7412  771.090   40.931  832.328   57.466  708.032   58.314   28.823   0.9969   26.578   1.0970 2.244431 1.482309 
1 1 1    4   14   18 f   73.338   1.2514  5415.39  183.510  5441.44  257.093  5388.32  262.023   73.523   1.7484   73.152   1.7910 0.3715744 2.502863 
1 1 1    4   14   19 o   92.143   1.5120  8577.72  278.617  8427.99  391.318  8731.66  396.787   91.326   2.1424   92.960   2.1342 -1.634422 3.024019 
1 1 1    4   14   20 o   35.631   0.7126  1291.63   47.111  1324.96   57.253  1221.75   82.906   36.371   0.7871   34.891   1.1881 1.480442 1.425125 
1 1 1    4   14   21 o   37.516   0.6849  1428.54   43.713  1444.76   50.200  1377.68   88.903   37.988   0.6607   37.045   1.1999 0.9423409 1.369816 
1 1 1    4   14   22 o   69.415   1.0171  4950.00  120.160  5041.19  138.324  4669.57  242.570   70.881   0.9758   67.949   1.7850 2.932304 2.034242 
1 1 1    4   14   23 o   8.5917   0.8045   73.091   13.694   66.475   17.930   82.355   21.216   8.1334   1.1022   9.0500   1.1721 -0.9166212 1.608989 
1 1 1    4   14   24 o   27.074   0.6631  755.391   33.320  791.849   40.766  682.019   57.832   28.106   0.7252   26.042   1.1104 2.063919 1.326218 
1 1 1    4   14   25 o   26.719   0.6658  737.274   33.020  774.973   40.437  661.830   57.203   27.798   0.7273   25.639   1.1155 2.158987 1.331700 
1 1 1    4   14   26 o   48.908   0.9362  2404.83   91.571  2404.83   91.571   0.0000   0.0000   48.908   0.9362  ?   ?       ?      ? 
1 1 1    4   14   27 o   17.890   0.6183  325.521   21.210  335.877   26.702  307.817   34.913   18.294   0.7298   17.486   0.9983 0.8080502 1.236631 
1 1 1    4   14   28 o   9.3459   0.8152   87.902   14.695   87.284   18.457   88.972   24.288   9.3119   0.9910   9.3799   1.2947 -0.6794739E-01 1.630448 
1 1 1    4   14   29 o   27.414   0.5258  755.258   28.796  800.622   40.837  710.393   40.612   28.236   0.7231   26.591   0.7636 1.645033 1.051700 
1 1 1    4   14   30 o   16.385   0.5235  269.332   17.133  275.589   24.952  263.749   23.567   16.563   0.7532   16.206   0.7271 0.3572197 1.046910 
1 1 1    4   14   31 o   33.527   0.5589  1130.80   37.461  1160.85   52.782  1100.29   53.175   33.980   0.7767   33.075   0.8039 0.9044952 1.117767 
1 1 1    4   14   32 f   3.2926   0.9741   1.9036   10.759   4.7967   15.789  -0.6042   14.700   3.4931   1.4269   3.0921   1.3265 0.4009831 1.948195 
1 1 1    4   14   33 o   26.662   0.5301  715.657   28.243  745.409   39.835  685.584   40.050   27.223   0.7316   26.100   0.7672 1.122799 1.060152 
1 1 1    4   14   34 o   13.481   0.5818  183.270   15.662  170.729   22.095  195.934   22.203   13.014   0.8489   13.948   0.7959 -0.9343557 1.163664 
1 1 1    4   14   35 o   19.635   0.5326  388.241   20.901  404.190   29.574  372.328   29.542   20.041   0.7379   19.230   0.7681 0.8112011 1.065117 
1 1 1    4   14   36 o   35.575   0.7189  1295.71   47.905  1244.52   83.050  1321.24   58.645   34.957   1.1879   36.194   0.8101 -1.237019 1.437854 
1 1 1    4   14   37 o   16.830   0.7109  293.480   21.932  270.976   39.115  303.800   26.488   16.300   1.1999   17.360   0.7629 -1.060455 1.421870 
1 1 1    4   14   38 o   10.930   0.9320  139.028   16.958   89.828   29.555  163.173   20.705   9.1518   1.6765   12.708   0.8146 -3.556180 1.863941 
1 1 1    4   14   39 f   5.4381   1.1965   27.686   13.756   43.188   24.525   20.570   16.615   6.3114   1.8338   4.5647   1.5373 1.746715 2.392957 
1 1 1    4   14   40 o   17.634   0.7834  318.650   27.612  320.778   38.494  316.394   39.628   17.702   1.0873   17.565   1.1280 0.1368961 1.566724 
1 1 1    4   14   41 o   4.8813   1.5997   24.742   18.019   24.742   18.019   0.0000   0.0000   4.8813   1.5997  ?   ?       ?      ? 
1 1 1    4   14   42 o   3.6651   1.4988   6.5624   17.443   6.5624   17.443   0.0000   0.0000   3.6651   1.4988  ?   ?       ?      ? 
1 1 1    4   14   43 o   2.0976   1.0360 -33.6174   15.810 -33.6174   15.810   0.0000   0.0000   2.0976   1.0360  ?   ?       ?      ? 
1 1 1    4   14   44 o   3.8103   1.5017   10.528   16.842   10.528   16.842   0.0000   0.0000   3.8103   1.5017  ?   ?       ?      ? 
1 1 1    4   14   45 o   5.7043   1.2012   35.406   13.926   31.198   16.787   44.693   24.940   5.2540   1.5145   6.1545   1.8649 -0.9005299 2.402423 
1 1 1    4   14   46 o   4.3787   1.0912   12.971   12.988  -2.8199   16.426   39.319   21.217   3.0290   1.3476   5.7285   1.7166 -2.699520 2.182372 
1 1 1    4   14   47 o   9.8249   0.8345  104.040   15.714  102.247   19.592  107.272   26.311   9.8171   0.9979   9.8326   1.3379 -0.1557350E-01 1.669084 
1 1 1    4   14   48 o   11.352   0.7800  138.662   16.706  134.862   20.427  146.337   29.032   11.274   0.9059   11.431   1.2699 -0.1568537 1.559927 
1 1 1    4   14   49 o   4.3042   1.0569   21.912   11.154   23.910   15.691   19.872   15.858   4.4531   1.4939   4.1552   1.4953 0.2979069 2.113737 
1 1 1    4   15    0 o   29.927   0.4855  895.479   29.040  920.596   41.937  872.339   40.253   30.329   0.6913   29.524   0.6817 0.8053188 0.9709092 
1 1 1    4   15    1 o   30.235   0.4461  917.859   26.598  934.246   34.983  895.409   40.946   30.557   0.5724   29.912   0.6844 0.6452885 0.8922632 
1 1 1    4   15    2 o   28.819   0.5248  810.507   27.611  782.165   32.638  881.847   51.782   27.960   0.5837   29.678   0.8724 -1.718307 1.049642 
1 1 1    4   15    3 o   19.678   0.4991  397.886   17.602  411.842   20.910  363.953   32.605   20.290   0.5153   19.067   0.8550 1.222960 0.9982862 
1 1 1    4   15    4 o   23.679   0.5007  543.374   21.554  520.206   25.362  603.617   40.897   22.803   0.5561   24.556   0.8327 -1.753054 1.001361 
1 1 1    4   15    5 o   73.192   0.9927  5336.79  127.183  5298.95  147.426  5446.91  251.482   72.739   1.0134   73.645   1.7074 -0.9061813 1.985490 
1 1 1    4   15    6 o   68.868   0.9572  4753.25  114.794  4750.91  132.923  4760.12  227.692   68.880   0.9649   68.856   1.6534 0.2391052E-01 1.914346 
1 1 1    4   15    7 o   10.163   0.5393  101.544   9.7813   99.409   11.426  107.403   18.925   9.9680   0.5731   10.357   0.9136 -0.3892059 1.078508 
1 1 1    4   15    8 o   47.868   0.7476  2295.33   61.975  2295.59   71.566  2294.55  123.935   47.893   0.7471   47.843   1.2952 0.5004120E-01 1.495279 
1 1 1    4   15    9 o   31.463   0.6353  983.941   37.632  970.261   45.862  1012.13   65.838   31.137   0.7364   31.790   1.0355 -0.6528473 1.270693 
1 1 1    4   15   10 o   47.243   0.7839  2226.63   69.552  2209.51   84.694  2262.08  121.886   46.979   0.9014   47.506   1.2828 -0.5278015 1.567866 
1 1 1    4   15   11 o   23.313   0.5959  543.272   25.918  541.891   31.408  546.219   45.883   23.271   0.6749   23.354   0.9823 -0.8381081E-01 1.191796 
1 1 1    4   15   12 o   65.296   0.9810  4251.88  120.460  4204.02  146.758  4350.69  210.889   64.770   1.1329   65.822   1.6020 -1.051155 1.962093 
1 1 1    4   15   13 o   16.104   0.5899  259.944   17.741  260.469   21.543  258.838   31.276   16.133   0.6677   16.075   0.9728 0.5755997E-01 1.179883 
1 1 1    4   15   14 o   16.944   0.6897  287.765   23.346  271.534   32.984  304.060   33.050   16.464   1.0017   17.424   0.9484 -0.9597340 1.379447 
1 1 1    4   15   15 f   98.309   1.6154  9762.65  317.247 10259.49  447.394  9260.18  449.925  100.853   2.2180   95.766   2.3491 5.087563 3.230789 
1 1 1    4   15   16 o   82.507   1.2002  6856.89  186.109  6875.61  227.431  6818.94  323.796   82.760   1.3740   82.253   1.9683 0.5072784 2.400441 
1 1 1    4   15   17 f   67.421   1.0277  4588.42  129.624  4629.38  157.957  4503.96  226.826   67.940   1.1625   66.902   1.6952 1.037140 2.055498 
1 1 1    4   15   18 o   50.997   0.8175  2574.95   78.464  2511.24   95.375  2708.37  138.023   50.059   0.9526   51.934   1.3288 -1.875370 1.635015 
1 1 1    4   15   19 o   26.796   0.6719  748.488   33.069  799.765   40.363  643.783   57.677   28.262   0.7141   25.331   1.1385 2.930824 1.343892 
1 1 1    4   15   20 o   56.209   0.8452  3173.99   81.465  3175.98   93.648  3167.78  165.165   56.302   0.8317   56.116   1.4716 0.1862640 1.690374 
1 1 1    4   15   21 o   13.281   0.6597  189.843   14.790  203.087   17.216  152.531   28.897   14.241   0.6044   12.320   1.1728 1.921757 1.319383 
1 1 1    4   15   22 o   37.064   0.7000  1423.33   43.680  1463.64   50.168  1297.05   88.802   38.224   0.6562   35.904   1.2367 2.320232 1.399985 
1 1 1    4   15   23 f   16.564   0.6583  283.826   20.635  304.777   25.918  247.550   34.104   17.436   0.7432   15.692   1.0867 1.744396 1.316553 
1 1 1    4   15   24 o   37.995   0.7204  1452.73   51.219  1454.65   62.314  1448.74   89.930   38.071   0.8184   37.919   1.1858 0.1523399 1.440808 
1 1 1    4   15   25 o   16.930   0.6276  287.757   20.317  287.196   25.260  288.785   34.189   16.918   0.7465   16.941   1.0090 -0.2316284E-01 1.255179 
1 1 1    4   15   26 o   22.835   0.7235  523.287   33.043  523.287   33.043   0.0000   0.0000   22.835   0.7235  ?   ?       ?      ? 
1 1 1    4   15   27 o   14.666   0.6455  224.404   17.980  247.764   22.901  186.872   29.028   15.713   0.7287   13.619   1.0657 2.093875 1.291060 
1 1 1    4   15   28 o   33.692   0.6715  1136.89   42.904  1123.77   52.728  1162.59   73.806   33.442   0.7884   33.941   1.0873 -0.4992409 1.342993 
1 1 1    4   15   29 o   24.233   0.5136  589.791   24.889  590.922   35.419  588.687   34.983   24.255   0.7301   24.211   0.7225 0.4479599E-01 1.027158 
1 1 1    4   15   30 o   23.220   0.5149  541.479   23.910  549.396   34.041  533.768   33.593   23.388   0.7277   23.053   0.7286 0.3351631 1.029789 
1 1 1    4   15   31 o   28.630   0.5336  824.283   30.552  809.900   42.982  838.971   43.434   28.377   0.7574   28.883   0.7519 -0.5059776 1.067213 
1 1 1    4   15   32 o   38.777   0.5906  1514.67   45.804  1492.79   64.437  1537.02   65.120   38.493   0.8370   39.060   0.8336 -0.5672035 1.181283 
1 1 1    4   15   33 o   7.8946   0.7791   63.380   12.257   58.410   17.565   68.098   17.111   7.5864   1.1576   8.2028   1.0430 -0.6163549 1.558212 
1 1 1    4   15   34 o   4.6317   1.0248   20.783   11.487   6.9052   16.840   32.859   15.710   3.7005   1.4873   5.5628   1.4101 -1.862380 2.049520 
1 1 1    4   15   35 o   3.9266   1.0835   8.8891   13.122 -16.0094   24.554   18.842   15.524   3.4418   1.5774   4.4113   1.4860 -0.9694495 2.167092 
1 1 1    4   15   36 o   25.590   0.6579  663.779   31.569  658.388   55.097  666.414   38.519   25.461   1.0820   25.719   0.7489 -0.2581234 1.315864 
1 1 1    4   15   37 o   8.8509   1.7201   84.341   29.351   84.341   29.351   0.0000   0.0000   8.8509   1.7201  ?   ?       ?      ? 
1 1 1    4   15   38 f   4.6746   1.8040   16.297   23.894   16.297   23.894   0.0000   0.0000   4.6746   1.8040  ?   ?       ?      ? 
1 1 1    4   15   39 o   13.286   1.1944  181.204   31.739  181.204   31.739   0.0000   0.0000   13.286   1.1944  ?   ?       ?      ? 
1 1 1    4   15   40 o   16.355   0.8027  271.414   26.256  271.414   26.256   0.0000   0.0000   16.355   0.8027  ?   ?       ?      ? 
1 1 1    4   15   41 o   2.8567   1.3059  -9.8255   16.682  -9.8255   16.682   0.0000   0.0000   2.8567   1.3059  ?   ?       ?      ? 
1 1 1    4   15   42 o   13.969   0.5896  199.412   16.453  195.658   23.687  202.912   22.872   13.834   0.8561   14.104   0.8108 -0.2700310 1.179137 
1 1 1    4   15   43 o   18.883   0.5456  363.783   20.604  361.660   29.242  365.875   29.036   18.826   0.7766   18.940   0.7665 -0.1142921 1.091199 
1 1 1    4   15   44 o   8.9538   1.0428   94.599   16.200  106.048   19.765   71.165   28.278   10.109   0.9776   7.7985   1.8423 2.310670 2.085632 
1 1 1    4   15   45 o   3.6352   1.0876   5.5305   13.129   7.2408   16.038   2.0558   22.859   3.5147   1.4372   3.7557   1.6327 -0.2410140 2.175102 
1 1 1    4   15   46 o   8.3381   1.1132   74.513   18.564   74.513   18.564   0.0000   0.0000   8.3381   1.1132  ?   ?       ?      ? 
1 1 1    4   15   47 o   9.7500   0.8138  100.143   15.395   90.338   19.210  117.746   25.739   9.1734   1.0470   10.327   1.2462 -1.153239 1.627675 
1 1 1    4   15   48 o   4.4661   1.1569   21.069   12.867   16.125   15.686   31.238   22.497   3.9287   1.4744   5.0035   1.7831 -1.074764 2.313753 
1 1 1    4   15   49 o   3.7743   1.0232   14.823   10.821   15.044   15.393   14.608   15.215   3.7920   1.4519   3.7566   1.4422 0.3538394E-01 2.046448 
1 1 1    4   16    0 o   45.533   0.8342  2075.76   75.933  2141.27  109.324  2014.70  105.546   46.227   1.1825   44.840   1.1769 1.386589 1.668357 
1 1 1    4   16    1 o   52.919   0.7795  2873.02   72.211  2949.52   84.441  2664.79  139.313   54.285   0.7777   51.552   1.3512 2.732914 1.559026 
1 1 1    4   16    2 o   91.109   1.1990  8359.23  190.627  8383.72  221.185  8288.48  375.863   91.464   1.2091   90.755   2.0708 0.7095413 2.397933 
1 1 1    4   16    3 o   53.119   0.7772  2841.14   72.823  2857.60   85.039  2795.89  141.023   53.432   0.7958   52.807   1.3353 0.6248779 1.554417 
1 1 1    4   16    4 f   13.893   0.5170  194.934   13.920  200.654   17.766  185.842   22.400   14.161   0.6273   13.626   0.8220 0.5355120 1.034010 
1 1 1    4   16    5 o   49.181   0.7999  2451.05   74.385  2511.60   91.964  2336.47  126.500   50.085   0.9181   48.277   1.3101 1.808311 1.599794 
1 1 1    4   16    6 o   22.342   0.5614  502.750   23.898  510.178   29.712  489.143   40.217   22.580   0.6579   22.104   0.9097 0.4765663 1.122723 
1 1 1    4   16    7 o   38.839   0.6783  1485.83   50.273  1431.61   61.857  1591.31   86.283   37.819   0.8178   39.859   1.0824 -2.039650 1.356582 
1 1 1    4   16    8 o   55.207   0.8579  3033.30   89.592  2990.65  109.718  3118.65  155.206   54.647   1.0039   55.767   1.3916 -1.120136 1.715860 
1 1 1    4   16    9 o   16.879   0.5793  289.689   18.230  298.107   22.264  272.562   31.756   17.260   0.6449   16.498   0.9624 0.7625790 1.158551 
1 1 1    4   16   10 o   33.429   0.6322  1081.67   40.189  1006.26   48.943  1237.77   70.416   31.706   0.7718   35.153   1.0016 -3.446766 1.264461 
1 1 1    4   16   11 o   19.656   0.5618  394.468   18.954  402.075   21.900  371.769   37.831   20.047   0.5462   19.265   0.9819 0.7813988 1.123569 
1 1 1    4   16   12 o   39.134   0.6741  1525.82   45.367  1518.16   52.141  1549.67   92.037   38.948   0.6694   39.319   1.1704 -0.3705482 1.348287 
1 1 1    4   16   13 o   61.594   0.8939  3789.94   94.891  3776.04  109.221  3832.74  191.633   61.407   0.8893   61.780   1.5509 -0.3729858 1.787801 
1 1 1    4   16   14 o   39.456   0.7272  1559.76   53.924  1559.35   65.832  1560.60   94.007   39.462   0.8341   39.451   1.1914 0.1155853E-01 1.454404 
1 1 1    4   16   15 o   32.336   0.6901  1073.18   41.367  1119.74   50.486  978.047   72.164   33.442   0.7548   31.229   1.1554 2.213020 1.380106 
1 1 1    4   16   16 f   19.017   0.6152  367.509   21.941  377.968   26.934  346.878   37.828   19.431   0.6931   18.603   1.0167 0.8277225 1.230470 
1 1 1    4   16   17 o   54.940   1.0194  3035.10  111.957  3111.60  157.473  2956.91  159.204   55.645   1.4150   54.234   1.4677 1.410900 2.038725 
1 1 1    4   16   18 o   74.452   1.0970  5573.90  153.300  5567.25  186.926  5587.56  267.913   74.463   1.2552   74.440   1.7995 0.2271271E-01 2.194003 
1 1 1    4   16   19 o   31.929   0.6807  1039.17   40.354  1069.67   49.118  975.832   70.784   32.679   0.7515   31.180   1.1351 1.498991 1.361330 
1 1 1    4   16   20 o   28.412   0.6058  804.192   29.580  799.222   33.980  819.740   60.102   28.251   0.6014   28.572   1.0518 -0.3205585 1.211567 
1 1 1    4   16   21 o   6.6267   0.8884   46.555   10.544   48.911   12.682   41.279   18.976   6.9819   0.9082   6.2714   1.5271 0.7104831 1.776777 
1 1 1    4   16   22 o   13.127   0.6209  174.713   14.516  176.896   17.077  169.029   27.559   13.288   0.6426   12.967   1.0626 0.3201933 1.241806 
1 1 1    4   16   23 o   20.423   0.6398  431.274   24.341  455.798   29.953  383.585   41.769   21.321   0.7024   19.525   1.0696 1.796059 1.279670 
1 1 1    4   16   24 o   15.335   0.6458  238.369   18.842  243.138   23.426  229.630   31.711   15.566   0.7524   15.103   1.0498 0.4629908 1.291611 
1 1 1    4   16   25 o   23.773   0.6176  559.754   27.834  542.847   34.045  593.835   48.338   23.257   0.7319   24.288   0.9951 -1.030830 1.235289 
1 1 1    4   16   26 o   30.390   0.7558  927.012   45.938  927.012   45.938   0.0000   0.0000   30.390   0.7558  ?   ?       ?      ? 
1 1 1    4   16   27 o   10.882   0.7130  121.966   15.107  134.150   19.894  105.366   23.220   11.550   0.8612   10.215   1.1366 1.335115 1.426051 
1 1 1    4   16   28 o   3.6005   1.0366   3.5158   11.809  -2.4738   15.496   11.813   18.238   3.0884   1.3434   4.1126   1.5790 -1.024201 2.073181 
1 1 1    4   16   29 o   21.819   0.5110  478.009   22.300  482.235   31.727  473.881   31.351   21.914   0.7239   21.724   0.7216 0.1903687 1.022098 
1 1 1    4   16   30 o   14.508   0.5421  211.609   15.705  213.568   22.886  209.866   21.590   14.569   0.7854   14.446   0.7473 0.1226244 1.084122 
1 1 1    4   16   31 o   11.175   0.6159  126.075   13.730  122.385   19.958  129.389   18.918   11.015   0.9059   11.334   0.8346 -0.3181334 1.231769 
1 1 1    4   16   32 o   20.740   0.6302  433.172   24.795  431.595   30.544  436.221   42.460   20.713   0.7373   20.767   1.0223 -0.5378342E-01 1.260446 
1 1 1    4   16   33 o   5.2384   1.5607   28.617   17.577   28.617   17.577   0.0000   0.0000   5.2384   1.5607  ?   ?       ?      ? 
1 1 1    4   16   34 o   18.821   0.7544  356.660   28.396  356.660   28.396   0.0000   0.0000   18.821   0.7544  ?   ?       ?      ? 
1 1 1    4   16   35 o   30.809   1.1120  964.796   68.521  964.796   68.521   0.0000   0.0000   30.809   1.1120  ?   ?       ?      ? 
1 1 1    4   16   36 o   7.3581   1.8806   59.047   27.779   59.047   27.779   0.0000   0.0000   7.3581   1.8806  ?   ?       ?      ? 
1 1 1    4   16   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   16   38 o   7.0588   1.7315   54.446   24.259   54.446   24.259   0.0000   0.0000   7.0588   1.7315  ?   ?       ?      ? 
1 1 1    4   16   39 f   12.142   0.7462  145.171   17.290  170.053   30.150  132.979   21.104   12.855   1.1727   11.429   0.9233 1.425944 1.492500 
1 1 1    4   16   40 o   12.690   0.6079  163.798   15.416  173.514   22.163  154.690   21.458   13.057   0.8487   12.323   0.8707 0.7342300 1.215862 
1 1 1    4   16   41 o   14.382   0.5825  210.791   16.754  213.165   23.782  208.452   23.605   14.463   0.8222   14.301   0.8253 0.1617804 1.164939 
1 1 1    4   16   42 o   6.4564   0.9856   45.379   12.718   60.632   18.269   31.035   17.716   7.6116   1.2001   5.3011   1.5639 2.310446 1.971287 
1 1 1    4   16   43 o   5.7470   1.0273   37.308   12.031   27.912   17.444   45.833   16.615   5.0329   1.5661   6.4612   1.3301 -1.428318 2.054688 
1 1 1    4   16   44 f   4.1894   1.0098  -3.8569   13.041 -30.6500   16.249   44.646   21.862   2.1896   1.0753   6.1893   1.7096 -3.999715 2.019634 
1 1 1    4   16   45 o   4.2865   1.1133   18.564   13.185   26.285   16.549   5.1462   21.816   4.7964   1.5298   3.7765   1.6179 1.019978 2.226651 
1 1 1    4   16   46 o   4.2156   1.1311   17.451   12.693   16.917   15.675   18.467   21.632   4.0563   1.4826   4.3749   1.7086 -0.3186188 2.262207 
1 1 1    4   16   47 o   5.7391   1.1403   41.456   13.430   43.898   16.489   36.643   23.151   6.1107   1.3816   5.3676   1.8146 0.7431164 2.280697 
1 1 1    4   16   48 o   5.6666   1.0157   43.812   13.562   60.260   16.708   12.037   23.222   7.3597   1.1351   3.9734   1.6847 3.386285 2.031390 
1 1 1    4   17    0 o   73.289   1.6955  5392.91  248.517   0.0000   0.0000  5392.91  248.517  ?   ?    73.289   1.6955      ?      ? 
1 1 1    4   17    1 o   21.632   0.8029  468.373   34.735   0.0000   0.0000  468.373   34.735  ?   ?    21.632   0.8029      ?      ? 
1 1 1    4   17    2 o   38.545   1.0499  1487.98   80.938   0.0000   0.0000  1487.98   80.938  ?   ?    38.545   1.0499      ?      ? 
1 1 1    4   17    3 o   34.281   0.9895  1176.84   67.844   0.0000   0.0000  1176.84   67.844  ?   ?    34.281   0.9895      ?      ? 
1 1 1    4   17    4 o   97.265   2.2015  9526.34  428.248   0.0000   0.0000  9526.34  428.248  ?   ?    97.265   2.2015      ?      ? 
1 1 1    4   17    5 o   11.276   0.8238  127.280   18.578   0.0000   0.0000  127.280   18.578  ?   ?    11.276   0.8238      ?      ? 
1 1 1    4   17    6 o   35.606   0.6454  1250.31   44.205  1202.57   54.920  1338.15   74.495   34.661   0.7922   36.551   1.0191 -1.889961 1.290781 
1 1 1    4   17    7 o   7.3860   0.6502   56.558   8.9290   60.407   11.004   49.139   15.277   7.7690   0.7082   7.0031   1.0907 0.7659302 1.300493 
1 1 1    4   17    8 o   41.240   0.6607  1667.78   48.209  1628.80   55.995  1779.43   94.770   40.342   0.6940   42.138   1.1245 -1.795879 1.321443 
1 1 1    4   17    9 o   37.446   0.6758  1440.22   43.485  1476.28   50.351  1334.41   86.258   38.408   0.6555   36.485   1.1821 1.923008 1.351677 
1 1 1    4   17   10 o   39.890   0.6625  1572.62   46.064  1551.33   53.190  1636.49   92.128   39.371   0.6755   40.408   1.1400 -1.036724 1.325076 
1 1 1    4   17   11 o   63.359   0.9024  4004.34   99.018  3983.11  114.201  4068.63  198.740   63.067   0.9054   63.651   1.5612 -0.5840454 1.804717 
1 1 1    4   17   12 o   26.677   0.5835  711.214   26.829  709.887   30.894  715.287   54.110   26.635   0.5799   26.719   1.0126 -0.8352661E-01 1.166904 
1 1 1    4   17   13 o   40.769   0.7133  1696.69   49.450  1725.67   56.862  1606.74  100.163   41.521   0.6847   40.018   1.2515 1.502876 1.426571 
1 1 1    4   17   14 o   48.897   0.8142  2389.47   74.975  2373.06   91.570  2422.85  130.590   48.667   0.9408   49.127   1.3291 -0.4604683 1.628360 
1 1 1    4   17   15 o   64.657   0.9932  4213.54  120.519  4239.75  147.206  4160.27  209.889   65.015   1.1321   64.299   1.6321 0.7166061 1.986334 
1 1 1    4   17   16 o   35.194   0.6906  1241.40   45.628  1240.98   55.644  1242.25   79.720   35.200   0.7904   35.188   1.1328 0.1146698E-01 1.381269 
1 1 1    4   17   17 o   38.753   0.7291  1522.01   52.456  1550.09   63.648  1462.56   92.620   39.337   0.8090   38.169   1.2133 1.167786 1.458256 
1 1 1    4   17   18 o   67.969   1.1684  4640.23  158.834  4640.23  158.834   0.0000   0.0000   67.969   1.1684  ?   ?       ?      ? 
1 1 1    4   17   19 o   32.356   0.7628  1049.29   49.360  1049.29   49.360   0.0000   0.0000   32.356   0.7628  ?   ?       ?      ? 
1 1 1    4   17   20 o   29.297   0.6322  882.511   31.343  902.201   36.017  821.073   63.622   30.014   0.6000   28.580   1.1130 1.433674 1.264458 
1 1 1    4   17   21 o   23.659   0.5983  570.101   24.296  578.417   28.043  545.067   48.656   24.031   0.5835   23.286   1.0447 0.7445278 1.196627 
1 1 1    4   17   22 o   8.6183   0.6990   70.823   11.346   64.056   13.625   86.129   20.490   7.9874   0.8529   9.2492   1.1077 -1.261815 1.397988 
1 1 1    4   17   23 o   10.735   0.6641  118.920   12.776  123.075   15.183  108.843   23.644   11.078   0.6853   10.392   1.1377 0.6863251 1.328107 
1 1 1    4   17   24 o   21.327   0.6220  457.022   25.099  456.586   30.850  457.875   43.167   21.330   0.7231   21.325   1.0122 0.5735397E-02 1.243935 
1 1 1    4   17   25 o   36.637   0.7024  1341.44   48.295  1323.70   58.706  1378.59   84.947   36.305   0.8085   36.969   1.1489 -0.6643562 1.404878 
1 1 1    4   17   26 o   33.362   0.7042  1145.30   43.463  1187.78   52.874  1056.77   76.321   34.387   0.7688   32.337   1.1801 2.049721 1.408422 
1 1 1    4   17   27 o   11.087   0.7933  134.001   15.930  153.456   19.767   97.953   26.908   12.355   0.8000   9.8199   1.3701 2.534627 1.586521 
1 1 1    4   17   28 o   29.914   0.6484  899.202   36.685  895.961   45.042  905.589   63.226   29.866   0.7541   29.962   1.0551 -0.9627151E-01 1.296852 
1 1 1    4   17   29 o   7.2110   0.9765   55.591   13.308   60.865   17.048   47.363   21.294   7.7552   1.0992   6.6668   1.6142 1.088378 1.952903 
1 1 1    4   17   30 o   13.158   0.8181  174.347   21.529  174.347   21.529   0.0000   0.0000   13.158   0.8181  ?   ?       ?      ? 
1 1 1    4   17   31 o   5.7063   1.4572   34.576   16.688   34.576   16.688   0.0000   0.0000   5.7063   1.4572  ?   ?       ?      ? 
1 1 1    4   17   32 o   14.025   0.8103  198.179   22.729  198.179   22.729   0.0000   0.0000   14.025   0.8103  ?   ?       ?      ? 
1 1 1    4   17   33 o   30.299   0.7663  924.424   46.435  924.424   46.435   0.0000   0.0000   30.299   0.7663  ?   ?       ?      ? 
1 1 1    4   17   34 o   14.383   1.1981  210.785   34.465  210.785   34.465   0.0000   0.0000   14.383   1.1981  ?   ?       ?      ? 
1 1 1    4   17   35 o   18.671   0.7639  353.408   28.477  368.577   41.800  340.270   38.900   19.039   1.0978   18.303   1.0627 0.7361946 1.527868 
1 1 1    4   17   36 o   12.138   0.7754  152.132   17.399  144.569   30.789  155.680   21.090   11.868   1.2971   12.407   0.8499 -0.5388966 1.550773 
1 1 1    4   17   37 o   12.334   0.7472  152.511   17.549  163.447   30.224  146.948   21.554   12.630   1.1965   12.039   0.8952 0.5903473 1.494337 
1 1 1    4   17   38 o   7.8338   1.0009   59.466   14.740   84.449   25.965   47.586   17.905   9.0082   1.4412   6.6594   1.3893 2.348822 2.001790 
1 1 1    4   17   39 o   19.485   0.6450  380.522   24.005  409.522   41.104  365.513   29.571   19.987   1.0282   18.982   0.7789 1.005199 1.289963 
1 1 1    4   17   40 o   14.280   0.5921  207.731   16.909  205.116   24.007  210.305   23.820   14.188   0.8461   14.372   0.8287 -0.1837950 1.184299 
1 1 1    4   17   41 o   12.227   0.6299  153.138   15.399  157.706   22.057  148.795   21.507   12.405   0.8890   12.048   0.8925 0.3567486 1.259773 
1 1 1    4   17   42 o   12.771   0.6090  167.381   15.543  165.841   22.359  168.821   21.621   12.708   0.8797   12.835   0.8422 -0.1277294 1.217922 
1 1 1    4   17   43 o   8.3559   0.7756   73.312   12.917   80.538   18.366   66.239   18.171   8.7815   1.0457   7.9302   1.1457 0.8513093 1.551157 
1 1 1    4   17   44 o   4.2166   0.9711   15.549   10.960   33.906   15.766  -1.6197   15.247   5.4470   1.4293   2.9862   1.3149 2.460877 1.942126 
1 1 1    4   17   45 o   5.0481   1.1657   26.044   13.126   17.447   15.988   43.823   22.992   4.1177   1.4986   5.9785   1.7859 -1.860822 2.331332 
1 1 1    4   17   46 o   10.445   0.9564  133.723   16.708  152.088   20.347   95.702   29.275   12.041   0.8449   8.8488   1.7161 3.192177 1.912852 
1 1 1    4   17   47 o   5.3116   1.0373   36.775   13.311   53.349   16.867   9.4082   21.673   6.7930   1.2886   3.8301   1.6259 2.962927 2.074640 
1 1 1    4   18    0 f   7.6731   0.5677   57.921   8.6342   51.079   11.339   67.363   13.320   7.1432   0.7937   8.2030   0.8119 -1.059803 1.135383 
1 1 1    4   18    1 o   55.768   0.8504  3154.18   90.316  3242.77  112.642  2994.72  151.134   56.899   0.9898   54.638   1.3831 2.261559 1.700771 
1 1 1    4   18    2 o   56.727   0.7972  3207.44   80.237  3187.32   93.728  3262.60  155.233   56.424   0.8306   57.031   1.3610 -0.6069946 1.594384 
1 1 1    4   18    3 o   78.910   1.3090  6267.44  206.413  6119.90  295.661  6407.73  288.303   77.992   1.8954   79.828   1.8058 -1.835342 2.617938 
1 1 1    4   18    4 o   62.311   1.0730  3896.34  133.650  3950.66  192.494  3845.79  185.708   62.727   1.5344   61.894   1.5002 0.8325577 2.145908 
1 1 1    4   18    5 o   34.695   0.7543  1208.05   52.117  1184.23   76.966  1228.22   70.825   34.375   1.1195   35.015   1.0114 -0.6395912 1.508688 
1 1 1    4   18    6 o  116.651   1.8678 13774.79  435.703 13686.26  619.685 13861.33  612.726  116.268   2.6649  117.034   2.6177 -0.7664719 3.735535 
1 1 1    4   18    7 o   67.922   1.1709  4636.52  158.985  4589.31  227.712  4681.41  222.072   67.579   1.6848   68.265   1.6265 -0.6860733 2.341833 
1 1 1    4   18    8 o  124.454   1.9820 15698.88  493.280 16030.08  699.962 15372.12  695.267  125.770   2.7827  123.138   2.8231 2.631989 3.964010 
1 1 1    4   18    9 o   88.129   1.4525  7825.24  255.998  7959.39  364.070  7694.04  360.036   88.878   2.0482   87.380   2.0602 1.497940 2.905046 
1 1 1    4   18   10 o   12.444   0.7091  154.740   17.623  163.384   25.787  147.166   24.139   12.769   1.0098   12.119   0.9959 0.6499672 1.418258 
1 1 1    4   18   11 o   32.861   0.6314  1092.53   35.902  1103.54   41.548  1060.08   71.331   33.206   0.6256   32.517   1.0968 0.6886215 1.262703 
1 1 1    4   18   12 o   32.116   0.6235  1034.02   34.685  1034.85   40.064  1031.54   69.298   32.155   0.6230   32.076   1.0802 0.7889938E-01 1.246973 
1 1 1    4   18   13 o   46.728   0.8002  2198.95   70.288  2216.41   86.008  2163.84  121.960   47.033   0.9143   46.423   1.3136 0.6094360 1.600458 
1 1 1    4   18   14 o   15.612   0.6079  243.765   18.366  242.502   23.180  245.895   30.104   15.562   0.7448   15.663   0.9610 -0.1011934 1.215830 
1 1 1    4   18   15 o   18.550   0.5913  342.581   20.841  337.998   25.647  351.490   35.758   18.373   0.6979   18.726   0.9548 -0.3528271 1.182668 
1 1 1    4   18   16 o   39.822   0.7215  1585.09   53.741  1574.99   65.221  1606.44   94.842   39.647   0.8225   39.998   1.1856 -0.3512726 1.442968 
1 1 1    4   18   17 o   40.579   0.7373  1655.45   55.837  1659.49   67.783  1646.92   98.491   40.685   0.8330   40.472   1.2168 0.2127228 1.474603 
1 1 1    4   18   18 o   37.077   0.7063  1379.86   48.967  1379.25   59.502  1381.14   86.191   37.091   0.8021   37.064   1.1627 0.2680206E-01 1.412573 
1 1 1    4   18   19 o   37.947   0.6751  1445.08   43.846  1444.47   50.344  1447.00   89.223   37.970   0.6629   37.925   1.1763 0.4500961E-01 1.350272 
1 1 1    4   18   20 o   18.852   0.5709  354.476   18.723  352.336   21.640  360.850   37.344   18.755   0.5769   18.950   0.9853 -0.1949711 1.141792 
1 1 1    4   18   21 o   12.718   0.5840  157.592   13.520  151.224   15.934  173.969   25.552   12.283   0.6486   13.154   0.9712 -0.8717880 1.167919 
1 1 1    4   18   22 o   13.659   0.6109  190.646   14.729  194.442   17.274  180.533   28.193   13.927   0.6202   13.390   1.0528 0.5376472 1.221840 
1 1 1    4   18   23 o   8.7005   0.7031   74.062   11.428   70.469   13.728   82.173   20.627   8.3757   0.8195   9.0253   1.1427 -0.6496592 1.406224 
1 1 1    4   18   24 o   40.732   0.7741  1712.18   58.124  1781.41   70.576  1566.23  102.471   42.109   0.8380   39.355   1.3019 2.753944 1.548295 
1 1 1    4   18   25 o   36.903   0.7056  1357.70   48.793  1331.27   59.142  1414.05   86.343   36.394   0.8125   37.412   1.1539 -1.018307 1.411289 
1 1 1    4   18   26 o   10.385   0.8911  108.569   18.509  108.569   18.509   0.0000   0.0000   10.385   0.8911  ?   ?       ?      ? 
1 1 1    4   18   27 o   13.524   0.8021  183.814   21.694  183.814   21.694   0.0000   0.0000   13.524   0.8021  ?   ?       ?      ? 
1 1 1    4   18   28 o   48.636   0.9369  2386.05   91.132  2386.05   91.132   0.0000   0.0000   48.636   0.9369  ?   ?       ?      ? 
1 1 1    4   18   29 o   29.377   0.7528  868.091   44.233  868.091   44.233   0.0000   0.0000   29.377   0.7528  ?   ?       ?      ? 
1 1 1    4   18   30 o   23.748   0.7310  567.288   34.718  567.288   34.718   0.0000   0.0000   23.748   0.7310  ?   ?       ?      ? 
1 1 1    4   18   31 o   31.069   0.7707  971.737   47.888  971.737   47.888   0.0000   0.0000   31.069   0.7707  ?   ?       ?      ? 
1 1 1    4   18   32 o   36.315   0.5779  1328.84   41.968  1310.37   58.791  1348.03   59.929   36.059   0.8152   36.572   0.8193 -0.5130272 1.155794 
1 1 1    4   18   33 o   19.826   0.5327  395.889   21.102  372.920   29.568  419.734   30.126   19.237   0.7685   20.415   0.7378 -1.177881 1.065354 
1 1 1    4   18   34 o   19.404   0.6664  380.104   24.194  383.848   42.586  378.319   29.399   19.434   1.0957   19.375   0.7587 0.5903816E-01 1.332737 
1 1 1    4   18   35 o   14.569   0.7326  219.070   19.527  207.417   35.175  224.262   23.477   14.234   1.2356   14.904   0.7876 -0.6694889 1.465267 
1 1 1    4   18   36 o   18.083   0.6807  340.573   22.741  308.837   39.777  355.984   27.717   17.384   1.1441   18.782   0.7379 -1.398041 1.361373 
1 1 1    4   18   37 o   6.6486   1.1398   50.465   14.834   34.995   26.472   57.547   17.911   5.8110   1.9405   7.4861   1.1963 -1.675032 2.279625 
1 1 1    4   18   38 o   24.564   0.6434  605.027   30.054  646.474   51.880  584.092   36.871   25.121   1.0326   24.007   0.7679 1.114807 1.286838 
1 1 1    4   18   39 o   6.3373   0.9901   44.948   12.577   28.419   18.803   58.329   16.919   5.1582   1.6292   7.5164   1.1255 -2.358198 1.980116 
1 1 1    4   18   40 o   8.9610   0.7555   82.806   13.435   97.619   19.583   69.634   18.466   9.7328   1.0060   8.1892   1.1275 1.543597 1.511064 
1 1 1    4   18   41 o   10.348   0.6782  110.419   14.026  114.987   19.826  105.842   19.844   10.569   0.9379   10.127   0.9798 0.4421349 1.356341 
1 1 1    4   18   42 o   3.1161   0.9452  -0.0338   10.718   5.8117   15.389  -5.5402   14.936   3.4187   1.4040   2.8136   1.2658 0.6051064 1.890371 
1 1 1    4   18   43 o   8.6391   0.7607   78.551   13.050   90.982   18.827   67.053   18.106   9.3227   1.0097   7.9555   1.1380 1.367219 1.521353 
1 1 1    4   18   44 o   7.4343   0.8610   60.852   12.436   56.266   18.037   65.008   17.171   7.0707   1.3241   7.7979   1.1010 -0.7272072 1.722036 
1 1 1    4   18   45 o   8.1714   1.0015   75.814   14.938   75.464   18.280   76.517   25.918   8.3767   1.0911   7.9661   1.6797 0.4106188 2.002966 
1 1 1    4   18   46 o   8.0497   0.9750   71.244   14.562   63.724   17.705   86.969   25.602   7.6008   1.1647   8.4985   1.5639 -0.8976936 1.949945 
1 1 1    4   18   47 o   5.2310   1.1332   35.776   13.078   39.481   16.159   28.740   22.265   5.6885   1.4237   4.7736   1.7635 0.9148607 2.266466 
1 1 1    4   19    0 o   51.997   0.7663  2760.20   69.804  2817.48   81.528  2602.89  135.107   53.053   0.7684   50.941   1.3261 2.111671 1.532621 
1 1 1    4   19    1 o   55.068   0.7848  3040.26   76.491  3041.81   89.377  3035.99  147.873   55.121   0.8107   55.014   1.3440 0.1071129 1.569550 
1 1 1    4   19    2 o   45.549   0.6890  2099.29   55.718  2124.82   65.412  2031.79  106.355   46.076   0.7098   45.021   1.1812 1.054398 1.378045 
1 1 1    4   19    3 o   31.759   0.5734  1034.83   32.639  1068.41   38.750  952.831   60.555   32.677   0.5929   30.842   0.9817 1.834274 1.146854 
1 1 1    4   19    4 o   24.326   0.5245  610.216   23.073  636.466   27.633  549.779   41.928   25.222   0.5478   23.431   0.8947 1.790707 1.049099 
1 1 1    4   19    5 o   27.360   0.5386  750.779   26.793  752.770   31.860  745.971   49.515   27.428   0.5808   27.292   0.9071 0.1360931 1.077116 
1 1 1    4   19    6 o   70.312   0.9728  4985.86  119.581  5011.83  138.962  4911.74  234.751   70.729   0.9824   69.895   1.6793 0.8340149 1.945542 
1 1 1    4   19    7 o   55.391   0.8139  3099.11   78.901  3123.70   91.799  3029.58  154.365   55.851   0.8218   54.931   1.4051 0.9207268 1.627774 
1 1 1    4   19    8 o   82.539   1.3751  6868.84  226.955  6825.82  323.668  6910.44  318.324   82.278   1.9669   82.801   1.9222 -0.5237885 2.750222 
1 1 1    4   19    9 o   15.235   0.6665  232.024   20.225  238.094   30.169  227.070   27.257   15.414   0.9786   15.055   0.9052 0.3588352 1.333086 
1 1 1    4   19   10 o   42.868   0.8659  1844.49   74.195  1825.53  106.519  1862.36  103.405   42.651   1.2487   43.085   1.2000 -0.4339409 1.731857 
1 1 1    4   19   11 o   49.693   0.9475  2479.74   94.142  2557.38  133.973  2404.01  132.315   50.464   1.3274   48.923   1.3523 1.540478 1.894918 
1 1 1    4   19   12 o   20.830   0.6944  435.873   28.867  414.196   41.488  456.216   40.191   20.325   1.0206   21.335   0.9419 -1.010263 1.388837 
1 1 1    4   19   13 o   53.189   0.9966  2846.40  105.878  2683.63  149.934  3008.30  149.536   51.663   1.4511   54.716   1.3665 -3.052753 1.993213 
1 1 1    4   19   14 o   34.611   0.7901  1202.42   54.676  1230.36   77.257  1174.39   77.391   35.015   1.1032   34.206   1.1312 0.8088875 1.580105 
1 1 1    4   19   15 o   14.829   0.6978  220.740   20.678  218.806   29.809  222.534   28.707   14.765   1.0094   14.893   0.9638 -0.1276169 1.395650 
1 1 1    4   19   16 o   27.482   0.7297  758.964   40.030  699.636   56.309  819.584   56.919   26.392   1.0668   28.573   0.9960 -2.181049 1.459483 
1 1 1    4   19   17 o   10.163   0.6804  105.374   13.394  111.290   17.225   96.329   21.300   10.535   0.8176   9.7904   1.0878 0.7441969 1.360758 
1 1 1    4   19   18 o   4.0916   0.9732   15.401   9.4683   11.845   12.875   19.591   13.973   3.7428   1.3473   4.4403   1.4046 -0.6974998 1.946332 
1 1 1    4   19   19 o   31.889   0.6452  1035.57   34.896  1048.49   40.038  994.737   71.176   32.347   0.6189   31.432   1.1322 0.9156933 1.290333 
1 1 1    4   19   20 o   58.068   0.8669  3386.84   86.425  3372.59   99.319  3431.28  175.399   57.948   0.8570   58.187   1.5072 -0.2391891 1.733783 
1 1 1    4   19   21 o   8.0058   0.8745   71.175   11.364   76.560   13.210   55.841   22.292   8.7336   0.7563   7.2779   1.5770 1.455675 1.748976 
1 1 1    4   19   22 o   16.005   0.5640  238.126   15.973  218.683   18.348  298.995   32.464   14.769   0.6212   17.241   0.9415 -2.471625 1.127939 
1 1 1    4   19   23 o   28.811   0.7416  833.188   42.733  833.188   42.733   0.0000   0.0000   28.811   0.7416  ?   ?       ?      ? 
1 1 1    4   19   24 o   10.021   0.9285  101.100   18.608  101.100   18.608   0.0000   0.0000   10.021   0.9285  ?   ?       ?      ? 
1 1 1    4   19   25 o   28.402   0.7434  810.397   42.226  810.397   42.226   0.0000   0.0000   28.402   0.7434  ?   ?       ?      ? 
1 1 1    4   19   26 o   24.467   0.7260  601.141   35.524  601.141   35.524   0.0000   0.0000   24.467   0.7260  ?   ?       ?      ? 
1 1 1    4   19   27 o   24.819   0.7330  619.300   36.383  619.300   36.383   0.0000   0.0000   24.819   0.7330  ?   ?       ?      ? 
1 1 1    4   19   28 o   11.284   0.6958  123.344   15.318  105.888   19.244  153.533   25.307   10.243   0.9393   12.324   1.0268 -2.080260 1.391618 
1 1 1    4   19   29 o   14.140   0.6612  200.175   18.161  194.987   22.954  208.861   29.699   13.912   0.8250   14.368   1.0335 -0.4562330 1.322357 
1 1 1    4   19   30 o   18.234   0.5260  334.830   19.138  362.777   27.205  307.449   26.928   18.992   0.7162   17.476   0.7704 1.516033 1.051938 
1 1 1    4   19   31 o   12.236   0.6061  152.081   14.723  135.024   21.241  167.852   20.425   11.563   0.9185   12.909   0.7911 -1.345546 1.212218 
1 1 1    4   19   32 o   15.011   0.5707  227.993   17.069  247.809   23.943  207.515   24.340   15.683   0.7633   14.339   0.8487 1.344224 1.141498 
1 1 1    4   19   33 o   11.099   0.6687  124.672   14.833  131.000   21.119  118.512   20.837   11.380   0.9279   10.819   0.9630 0.5607710 1.337320 
1 1 1    4   19   34 o   10.534   0.8295  104.332   16.665  145.817   29.543   84.972   20.182   11.936   1.2376   9.1327   1.1049 2.803050 1.659080 
1 1 1    4   19   35 o   11.727   0.8037  137.663   17.765  148.799   31.301  132.371   21.577   12.032   1.3007   11.422   0.9446 0.6102934 1.607497 
1 1 1    4   19   36 o   4.7832   1.2005   19.381   14.046   30.437   23.558   13.283   17.496   5.4620   1.8306   4.1044   1.5535 1.357661 2.400904 
1 1 1    4   19   37 o   12.788   0.7668  167.369   18.456  168.946   32.064  166.588   22.570   12.778   1.2546   12.798   0.8818 -0.1948643E-01 1.533515 
1 1 1    4   19   38 o   9.1577   0.8914   85.510   15.444   92.509   26.971   82.096   18.838   9.3782   1.4380   8.9372   1.0539 0.4410820 1.782827 
1 1 1    4   19   39 o   17.587   0.5480  314.689   19.237  340.268   27.448  289.994   26.969   18.299   0.7500   16.875   0.7991 1.423975 1.095927 
1 1 1    4   19   40 o   5.7371   1.0322   36.735   11.903   32.515   17.594   40.298   16.165   5.4153   1.5473   6.0589   1.3665 -0.6435328 2.064337 
1 1 1    4   19   41 o   12.566   0.6048  162.425   15.131  181.389   21.532  143.924   21.267   13.309   0.8089   11.822   0.8994 1.486618 1.209682 
1 1 1    4   19   42 o   4.1233   0.9682   10.706   11.530   34.987   16.786 -10.9840   15.865   5.5572   1.4828   2.6895   1.2452 2.867769 1.936309 
1 1 1    4   19   43 o   17.650   0.5453  321.711   19.250  323.481   27.210  319.938   27.236   17.701   0.7686   17.600   0.7738 0.1009102 1.090631 
1 1 1    4   19   44 f   7.0981   0.8824   55.842   12.233   53.144   17.538   58.399   17.072   6.8476   1.3285   7.3486   1.1616 -0.5010247 1.764739 
1 1 1    4   19   45 f   4.3292   1.1591   17.336   13.115   11.073   15.908   30.624   23.171   3.6408   1.4517   5.0177   1.8074 -1.376935 2.318173 
1 1 1    4   19   46 o   4.7965   1.0018   14.419   12.707  -9.8136   15.716   60.172   21.595   2.6283   1.2245   6.9648   1.5858 -4.336491 2.003559 
1 1 1    4   20    0 o   40.239   0.6374  1630.17   45.557  1639.95   53.416  1604.06   87.256   40.478   0.6598   40.001   1.0907 0.4767914 1.274723 
1 1 1    4   20    1 o   23.871   0.4909  560.527   21.550  545.938   25.663  595.417   39.687   23.358   0.5493   24.384   0.8138 -1.026279 0.9818375 
1 1 1    4   20    2 o   28.161   0.5247  790.002   27.003  784.245   32.144  803.803   49.774   27.995   0.5741   28.328   0.8785 -0.3336086 1.049475 
1 1 1    4   20    3 o   37.287   0.6292  1438.96   41.559  1497.26   49.106  1291.83   78.015   38.678   0.6348   35.896   1.0867 2.781208 1.258500 
1 1 1    4   20    4 o   9.2464   0.5026   82.634   9.1143   70.910   11.588  101.651   14.759   8.4165   0.6884   10.076   0.7324 -1.659863 1.005112 
1 1 1    4   20    5 o   20.656   0.4907  425.217   18.881  421.948   22.820  432.311   33.620   20.534   0.5556   20.777   0.8091 -0.2427635 0.9814979 
1 1 1    4   20    6 o   50.681   0.7468  2564.98   67.199  2553.37   78.567  2596.64  129.698   50.497   0.7779   50.865   1.2749 -0.3684273 1.493520 
1 1 1    4   20    7 o   39.037   0.6679  1576.66   45.623  1633.97   53.484  1423.55   87.421   40.402   0.6619   37.671   1.1603 2.730530 1.335822 
1 1 1    4   20    8 o   4.7103   0.8214   23.650   7.6547   26.456   9.9003   19.480   12.070   5.0474   1.0159   4.3732   1.2911 0.6741724 1.642827 
1 1 1    4   20    9 o   8.1732   0.5940   64.002   9.4202   55.713   11.716   79.158   15.843   7.4583   0.7855   8.8881   0.8912 -1.429844 1.187958 
1 1 1    4   20   10 o   55.787   0.8054  3079.21   78.907  3033.11   91.457  3213.47  156.071   55.025   0.8311   56.549   1.3800 -1.524303 1.610881 
1 1 1    4   20   11 o   67.045   0.9589  4556.88  111.010  4596.95  128.314  4437.66  221.346   67.720   0.9474   66.370   1.6675 1.349915 1.917861 
1 1 1    4   20   12 o   18.141   0.5435  324.118   17.653  317.437   20.664  342.164   33.961   17.808   0.5802   18.474   0.9192 -0.6661854 1.086962 
1 1 1    4   20   13 o   54.047   0.8687  2940.51   88.660  2947.45  108.846  2926.82  152.836   54.191   1.0043   53.903   1.4177 0.2878189 1.737363 
1 1 1    4   20   14 o   18.004   0.6873  325.849   24.706  307.665   35.205  343.495   34.681   17.506   1.0055   18.502   0.9372 -0.9960823 1.374576 
1 1 1    4   20   15 o   37.705   0.8248  1430.30   62.006  1286.22   86.754  1580.75   88.655   35.755   1.2132   39.656   1.1178 -3.901047 1.649647 
1 1 1    4   20   16 o   33.103   0.7784  1102.06   51.521  1110.75   72.196  1093.05   73.545   33.238   1.0860   32.967   1.1154 0.2706718 1.556811 
1 1 1    4   20   17 o   21.890   0.7113  480.846   31.061  434.727   43.035  531.000   44.878   20.793   1.0349   22.987   0.9762 -2.194267 1.422606 
1 1 1    4   20   18 o   28.125   0.7455  794.539   41.814  714.045   57.865  882.499   60.489   26.632   1.0864   29.618   1.0211 -2.986824 1.490963 
1 1 1    4   20   19 o   40.357   1.1903  1643.06   96.077  1643.06   96.077   0.0000   0.0000   40.357   1.1903  ?   ?       ?      ? 
1 1 1    4   20   20 o   15.503   1.0000  241.949   31.005  241.949   31.005   0.0000   0.0000   15.503   1.0000  ?   ?       ?      ? 
1 1 1    4   20   21 o   8.2447   1.2290   68.648   20.265   68.648   20.265   0.0000   0.0000   8.2447   1.2290  ?   ?       ?      ? 
1 1 1    4   20   22 o   50.934   1.3600  2628.72  138.536  2628.72  138.536   0.0000   0.0000   50.934   1.3600  ?   ?       ?      ? 
1 1 1    4   20   23 o   16.218   0.5877  263.787   19.063  263.787   19.063   0.0000   0.0000   16.218   0.5877  ?   ?       ?      ? 
1 1 1    4   20   24 o   17.528   0.7342  308.544   25.737  308.544   25.737   0.0000   0.0000   17.528   0.7342  ?   ?       ?      ? 
1 1 1    4   20   25 o   22.950   0.6211  518.809   26.937  497.035   32.761  564.252   47.327   22.244   0.7364   23.655   1.0004 -1.411406 1.242171 
1 1 1    4   20   26 o   9.4764   0.9769  108.919   15.235  137.739   18.959   56.398   25.595   11.698   0.8104   7.2552   1.7778 4.442369 1.953789 
1 1 1    4   20   27 o   20.870   0.6362  436.759   24.863  432.213   30.188  446.347   43.840   20.732   0.7280   21.008   1.0434 -0.2753963 1.272310 
1 1 1    4   20   28 o   29.614   0.6642  898.810   36.894  925.903   45.346  845.754   63.458   30.336   0.7474   28.891   1.0982 1.444450 1.328411 
1 1 1    4   20   29 o   31.531   0.6643  1003.68   39.581  1002.86   48.594  1005.29   68.224   31.563   0.7698   31.499   1.0830 0.6394958E-01 1.328698 
1 1 1    4   20   30 o   32.632   0.6656  1066.43   41.209  1046.44   50.591  1105.82   71.036   32.233   0.7848   33.031   1.0753 -0.7984161 1.331206 
1 1 1    4   20   31 o   27.186   0.5320  744.488   28.927  743.735   41.009  745.234   40.809   27.172   0.7546   27.201   0.7502 -0.2853966E-01 1.064045 
1 1 1    4   20   32 o   20.108   0.5330  407.272   21.433  399.255   29.981  415.651   30.651   19.906   0.7531   20.310   0.7546 -0.4043140 1.066080 
1 1 1    4   20   33 o   5.3754   1.1629   31.824   14.202   13.056   25.570   40.197   17.079   4.6217   1.8412   6.1291   1.4209 -1.507432 2.325752 
1 1 1    4   20   34 o   21.411   0.6677  467.426   26.843  458.054   46.560  472.091   32.852   21.195   1.0984   21.626   0.7595 -0.4312363 1.335395 
1 1 1    4   20   35 o   6.3859   1.2036   41.277   14.886   55.345   26.442   34.749   18.012   7.0935   1.8460   5.6782   1.5449 1.415209 2.407203 
1 1 1    4   20   36 o   7.2954   1.1125   56.428   15.352   64.595   25.299   51.668   19.316   7.6716   1.6941   6.9193   1.4425 0.7522845 2.225078 
1 1 1    4   20   37 o   17.034   0.6826  298.315   22.021  291.987   37.501  301.645   27.205   16.832   1.1139   17.236   0.7892 -0.4038429 1.365170 
1 1 1    4   20   38 o   16.648   0.6769  284.181   21.630  284.130   35.987  284.210   27.064   16.588   1.0847   16.707   0.8099 -0.1194172 1.353750 
1 1 1    4   20   39 f   7.2278   0.9239   56.056   12.987   47.602   18.215   64.797   18.522   6.5778   1.4257   7.8778   1.1756 -1.299984 1.847877 
1 1 1    4   20   40 o   8.8928   0.7660   82.309   13.602   76.307   18.946   88.695   19.541   8.5503   1.1079   9.2353   1.0580 -0.6850557 1.531919 
1 1 1    4   20   41 o   12.671   0.6179  165.372   15.626  151.228   21.697  180.615   22.523   12.098   0.8967   13.243   0.8504 -1.144759 1.235806 
1 1 1    4   20   42 o   3.3354   0.9326   1.5949   10.730   19.056   15.064 -16.3895   15.288   4.2353   1.4630   2.4355   1.1570 1.799784 1.865161 
1 1 1    4   20   43 o   4.4791   1.0630   22.260   11.295   25.915   16.205   18.807   15.750   4.7518   1.5137   4.2064   1.4927 0.5453858 2.125912 
1 1 1    4   20   44 o   4.3073   1.0481   20.830   11.018   17.440   16.079   23.831   15.128   4.0774   1.4999   4.5372   1.4643 -0.4598293 2.096187 
1 1 1    4   20   45 o   4.9274   1.1610   29.367   13.009   28.064   16.129   31.793   22.005   4.8175   1.5070   5.0374   1.7666 -0.2198410 2.322057 
1 1 1    4   20   46 o   8.5650   0.9924   87.666   15.780   89.522   19.877   84.502   25.950   8.9687   1.1081   8.1613   1.6466 0.8074713 1.984741 
1 1 1    4   21    0 o   9.4565   0.6843  113.837   9.5648  141.104   11.461   51.258   17.362   11.875   0.4825   7.0376   1.2807 4.837888 1.368612 
1 1 1    4   21    1 o   38.886   0.6292  1535.85   43.425  1561.14   51.033  1469.48   82.669   39.492   0.6461   38.281   1.0798 1.211002 1.258326 
1 1 1    4   21    2 o   19.050   0.4909  376.079   16.952  395.539   20.388  332.499   30.512   19.882   0.5127   18.219   0.8374 1.662706 0.9818645 
1 1 1    4   21    3 o   42.616   0.6644  1839.57   50.475  1863.76   59.421  1776.89   95.659   43.146   0.6886   42.086   1.1365 1.059780 1.328804 
1 1 1    4   21    4 o   16.729   0.4790  285.231   14.937  294.768   18.261  265.950   25.965   17.163   0.5320   16.295   0.7967 0.8677177 0.9579991 
1 1 1    4   21    5 o   22.331   0.4959  499.031   20.562  498.552   24.823  500.077   36.703   22.319   0.5561   22.343   0.8214 -0.2370834E-01 0.9918891 
1 1 1    4   21    6 o   34.046   0.5836  1151.81   36.063  1139.12   42.687  1183.44   67.403   33.733   0.6327   34.359   0.9809 -0.6252594 1.167231 
1 1 1    4   21    7 o   7.1634   0.6055   52.115   8.4660   55.046   11.024   47.900   13.218   7.4140   0.7435   6.9128   0.9560 0.5012159 1.211099 
1 1 1    4   21    8 o   30.036   0.5634  895.171   30.554  884.066   36.028  923.617   57.661   29.718   0.6062   30.354   0.9498 -0.6353512 1.126752 
1 1 1    4   21    9 o   40.434   0.6698  1655.25   47.622  1673.17   55.588  1605.83   92.317   40.876   0.6800   39.992   1.1542 0.8839378 1.339612 
1 1 1    4   21   10 o   48.676   0.7696  2425.41   64.872  2473.75   75.309  2286.39  127.723   49.687   0.7578   47.666   1.3398 2.020603 1.539251 
1 1 1    4   21   11 o   15.941   0.5398  251.554   15.451  247.675   18.141  261.803   29.487   15.728   0.5767   16.154   0.9127 -0.4268227 1.079612 
1 1 1    4   21   12 o   23.285   0.6079  545.343   26.954  548.917   33.423  538.694   45.586   23.405   0.7140   23.165   0.9840 0.2401848 1.215718 
1 1 1    4   21   13 f   18.932   0.5859  350.669   21.383  328.498   26.517  391.889   36.156   18.104   0.7324   19.761   0.9148 -1.657158 1.171872 
1 1 1    4   21   14 o   17.877   0.7107  320.330   25.409  320.330   25.409   0.0000   0.0000   17.877   0.7107  ?   ?       ?      ? 
1 1 1    4   21   15 o   33.557   0.7601  1129.43   51.015  1129.43   51.015   0.0000   0.0000   33.557   0.7601  ?   ?       ?      ? 
1 1 1    4   21   16 o   20.201   0.6854  409.156   27.692  409.156   27.692   0.0000   0.0000   20.201   0.6854  ?   ?       ?      ? 
1 1 1    4   21   17 o   19.478   0.6909  380.510   26.916  380.510   26.916   0.0000   0.0000   19.478   0.6909  ?   ?       ?      ? 
1 1 1    4   21   18 o   34.360   0.6356  1183.75   43.681  1183.75   43.681   0.0000   0.0000   34.360   0.6356  ?   ?       ?      ? 
1 1 1    4   21   19 o   28.623   0.5986  821.255   34.265  821.255   34.265   0.0000   0.0000   28.623   0.5986  ?   ?       ?      ? 
1 1 1    4   21   20 o   10.008   1.1148  100.992   22.312  100.992   22.312   0.0000   0.0000   10.008   1.1148  ?   ?       ?      ? 
1 1 1    4   21   21 o   11.630   0.7985  135.332   18.403  127.892   24.183  145.567   28.366   11.259   1.0740   12.001   1.1818 -0.7416706 1.596918 
1 1 1    4   21   22 o   54.918   1.4714  3070.99  161.617   0.0000   0.0000  3070.99  161.617  ?   ?    54.918   1.4714      ?      ? 
1 1 1    4   21   23 o   15.818   1.0421  252.327   32.970   0.0000   0.0000  252.327   32.970  ?   ?    15.818   1.0421      ?      ? 
1 1 1    4   21   24 o   54.761   1.4671  3057.31  160.678   0.0000   0.0000  3057.31  160.678  ?   ?    54.761   1.4671      ?      ? 
1 1 1    4   21   25 o   31.357   1.1133  995.609   69.819   0.0000   0.0000  995.609   69.819  ?   ?    31.357   1.1133      ?      ? 
1 1 1    4   21   26 o   8.7078   1.3609   77.314   23.701   0.0000   0.0000   77.314   23.701  ?   ?    8.7078   1.3609      ?      ? 
1 1 1    4   21   27 o   11.552   1.1965  135.551   27.644   0.0000   0.0000  135.551   27.644  ?   ?    11.552   1.1965      ?      ? 
1 1 1    4   21   28 f   6.5973   1.6018   46.519   20.923   0.0000   0.0000   46.519   20.923  ?   ?    6.5973   1.6018      ?      ? 
1 1 1    4   21   29 o   19.254   1.0091  375.141   38.856   0.0000   0.0000  375.141   38.856  ?   ?    19.254   1.0091      ?      ? 
1 1 1    4   21   30 o   32.832   0.6716  1082.98   41.894  1066.54   51.561  1114.90   71.866   32.526   0.7926   33.139   1.0843 -0.6128960 1.343119 
1 1 1    4   21   31 o   16.606   0.5451  279.657   17.982  247.097   25.757  310.618   25.117   15.648   0.8230   17.564   0.7150 -1.915900 1.090229 
1 1 1    4   21   32 o   29.192   0.5418  860.068   31.583  800.517   44.375  921.201   44.960   28.160   0.7879   30.224   0.7438 -2.063652 1.083518 
1 1 1    4   21   33 o   21.436   0.7663  463.897   32.852   0.0000   0.0000  463.897   32.852  ?   ?    21.436   0.7663      ?      ? 
1 1 1    4   21   34 o   13.427   0.8608  182.688   23.115   0.0000   0.0000  182.688   23.115  ?   ?    13.427   0.8608      ?      ? 
1 1 1    4   21   35 o   8.6239   1.1188   76.326   19.298   0.0000   0.0000   76.326   19.298  ?   ?    8.6239   1.1188      ?      ? 
1 1 1    4   21   36 o   10.970   0.7844  118.387   16.702  147.734   28.072  102.306   20.780   11.956   1.1740   9.9838   1.0407 1.971759 1.568868 
1 1 1    4   21   37 o   21.393   0.6617  473.838   26.789  451.164   45.335  486.002   33.206   20.910   1.0840   21.875   0.7590 -0.9652023 1.323333 
1 1 1    4   21   38 o   9.1953   0.7492   87.663   13.759   91.012   19.227   84.148   19.698   9.3858   1.0243   9.0047   1.0938 0.3811245 1.498470 
1 1 1    4   21   39 o   3.0958   0.9566  -1.6781   11.246  -4.0689   15.752   0.8071   16.060   2.9685   1.3203   3.2231   1.3847 -0.2546186 1.913205 
1 1 1    4   21   40 o   12.585   0.6186  163.279   15.560  164.738   21.681  161.729   22.343   12.650   0.8570   12.519   0.8924 0.1311684 1.237216 
1 1 1    4   21   41 o   4.0184   1.0506   14.693   11.443   8.2041   15.969   21.543   16.406   3.5645   1.4428   4.4723   1.5275 -0.9077466 2.101183 
1 1 1    4   21   42 o   13.318   0.5970  184.988   15.863  196.617   22.259  172.988   22.611   13.765   0.8085   12.870   0.8785 0.8956680 1.193900 
1 1 1    4   21   43 o   6.8279   0.9361   53.244   12.292   54.781   16.859   51.499   17.962   6.9774   1.2542   6.6785   1.3900 0.2989326 1.872181 
1 1 1    4   21   44 o   9.6680   0.6956  100.134   13.429   92.975   18.524  108.063   19.495   9.2961   0.9963   10.040   0.9709 -0.7438745 1.391134 
1 1 1    4   21   45 o   2.6179   0.8426 -12.4388   10.750 -32.7754   15.643   5.7617   14.798   2.0276   1.0065   3.2083   1.3517 -1.180689 1.685259 
1 1 1    4   22    0 o   46.023   0.6949  2128.13   56.394  2133.21   65.787  2114.06  109.515   46.155   0.7127   45.891   1.1932 0.2638931 1.389822 
1 1 1    4   22    1 o   16.742   0.4581  271.397   14.262  256.823   17.041  305.480   26.059   16.020   0.5319   17.465   0.7460 -1.445293 0.9162282 
1 1 1    4   22    2 o   13.358   0.4847  184.714   11.828  194.608   14.312  163.393   21.009   13.945   0.5132   12.771   0.8226 1.174496 0.9694977 
1 1 1    4   22    3 o   35.324   0.5918  1253.19   37.726  1257.13   44.641  1243.36   70.565   35.436   0.6299   35.211   1.0020 0.2249146 1.183558 
1 1 1    4   22    4 o   34.476   0.5976  1224.40   36.780  1268.16   43.602  1116.45   68.482   35.591   0.6125   33.360   1.0264 2.230701 1.195278 
1 1 1    4   22    5 o   35.323   0.6071  1281.60   38.351  1322.40   45.467  1180.99   71.399   36.342   0.6256   34.305   1.0406 2.036453 1.214186 
1 1 1    4   22    6 o   14.997   0.4775  222.081   13.594  215.490   16.653  235.247   23.535   14.671   0.5675   15.322   0.7680 -0.6506109 0.9549636 
1 1 1    4   22    7 o   8.6344   0.5703   76.575   9.3412   81.130   11.709   68.600   15.494   9.0000   0.6505   8.2688   0.9369 0.7311888 1.140536 
1 1 1    4   22    8 o   17.159   0.4892  285.181   15.710  268.669   18.865  322.538   28.374   16.381   0.5758   17.937   0.7909 -1.556919 0.9783421 
1 1 1    4   22    9 o   22.064   0.5308  489.392   21.193  491.372   25.128  484.514   39.444   22.153   0.5672   21.976   0.8974 0.1765079 1.061621 
1 1 1    4   22   10 o   25.677   0.5799  660.229   29.778  660.229   29.778   0.0000   0.0000   25.677   0.5799  ?   ?       ?      ? 
1 1 1    4   22   11 o   23.131   0.5707  535.838   26.402  535.838   26.402   0.0000   0.0000   23.131   0.5707  ?   ?       ?      ? 
1 1 1    4   22   12 o   44.432   0.8925  1981.89   79.311  1981.89   79.311   0.0000   0.0000   44.432   0.8925  ?   ?       ?      ? 
1 1 1    4   22   13 o   46.345   0.9156  2157.46   84.870  2157.46   84.870   0.0000   0.0000   46.345   0.9156  ?   ?       ?      ? 
1 1 1    4   22   14 o   16.729   0.7094  280.684   23.736  280.684   23.736   0.0000   0.0000   16.729   0.7094  ?   ?       ?      ? 
1 1 1    4   22   15 o   11.678   0.7323  136.824   17.104  136.824   17.104   0.0000   0.0000   11.678   0.7323  ?   ?       ?      ? 
1 1 1    4   22   16 o   11.424   0.7507  130.999   17.152  130.999   17.152   0.0000   0.0000   11.424   0.7507  ?   ?       ?      ? 
1 1 1    4   22   17 o   12.658   0.6547  158.996   15.337  155.569   18.380  166.852   27.830   12.450   0.7381   12.867   1.0815 -0.4168062 1.309350 
1 1 1    4   22   18 o   37.713   0.6439  1379.62   42.261  1330.60   48.531  1533.40   85.962   36.424   0.6662   39.002   1.1020 -2.577808 1.287751 
1 1 1    4   22   19 o   24.690   0.5740  600.097   24.523  588.110   28.175  637.559   49.807   24.221   0.5816   25.159   0.9899 -0.9382038 1.148084 
1 1 1    4   22   20 o   15.630   0.5758  228.632   15.593  213.299   17.754  280.350   32.607   14.582   0.6087   16.678   0.9776 -2.095269 1.151619 
1 1 1    4   22   21 o   26.740   0.5941  700.976   27.225  684.573   31.110  754.612   56.257   26.127   0.5954   27.354   1.0283 -1.226604 1.188245 
1 1 1    4   22   22 o   14.921   0.6619  216.793   18.579  203.540   22.408  245.938   33.231   14.231   0.7873   15.611   1.0643 -1.380126 1.323833 
1 1 1    4   22   23 o   7.7090   0.9725   59.146   13.895   54.316   16.890   69.258   24.440   7.3222   1.1533   8.0957   1.5661 -0.7735600 1.944921 
1 1 1    4   22   24 o   40.490   0.7417  1645.29   56.190  1622.47   68.125  1693.83   99.382   40.132   0.8487   40.848   1.2165 -0.7158432 1.483311 
1 1 1    4   22   25 o   33.712   0.6871  1143.29   43.337  1134.58   52.611  1161.67   76.433   33.573   0.7835   33.851   1.1289 -0.2786560 1.374210 
1 1 1    4   22   26 o   40.131   0.7478  1633.07   56.054  1637.98   68.138  1622.78   98.594   40.313   0.8451   39.948   1.2340 0.3645401 1.495670 
1 1 1    4   22   27 o   41.947   1.2604  1791.53  105.741   0.0000   0.0000  1791.53  105.741  ?   ?    41.947   1.2604      ?      ? 
1 1 1    4   22   28 o   19.843   1.0089  398.515   40.039   0.0000   0.0000  398.515   40.039  ?   ?    19.843   1.0089      ?      ? 
1 1 1    4   22   29 o   17.091   1.0155  296.031   34.711   0.0000   0.0000  296.031   34.711  ?   ?    17.091   1.0155      ?      ? 
1 1 1    4   22   30 o   20.650   1.0104  432.333   41.729   0.0000   0.0000  432.333   41.729  ?   ?    20.650   1.0104      ?      ? 
1 1 1    4   22   31 o   32.861   0.7940  1090.32   52.181   0.0000   0.0000  1090.32   52.181  ?   ?    32.861   0.7940      ?      ? 
1 1 1    4   22   32 o   14.017   0.7984  198.514   22.383   0.0000   0.0000  198.514   22.383  ?   ?    14.017   0.7984      ?      ? 
1 1 1    4   22   33 o   13.179   0.8142  175.748   21.461   0.0000   0.0000  175.748   21.461  ?   ?    13.179   0.8142      ?      ? 
1 1 1    4   22   34 o   10.562   0.9115  113.493   19.255   0.0000   0.0000  113.493   19.255  ?   ?    10.562   0.9115      ?      ? 
1 1 1    4   22   35 o   6.2678   1.3793   42.550   16.821   0.0000   0.0000   42.550   16.821  ?   ?    6.2678   1.3793      ?      ? 
1 1 1    4   22   36 o   5.8962   1.4895   38.193   17.570   0.0000   0.0000   38.193   17.570  ?   ?    5.8962   1.4895      ?      ? 
1 1 1    4   22   37 f   25.789   0.6595  688.438   32.418  665.033   54.260  701.430   40.427   25.337   1.0708   26.242   0.7703 -0.9046001 1.319034 
1 1 1    4   22   38 o   7.2284   0.9024   55.860   12.746   50.920   17.743   61.129   18.321   6.8248   1.3477   7.6321   1.2003 -0.8072925 1.804719 
1 1 1    4   22   39 o   20.170   0.5378  416.060   21.690  415.496   30.334  416.650   31.025   20.161   0.7523   20.179   0.7688 -0.1826477E-01 1.075604 
1 1 1    4   22   40 o   16.273   0.5586  272.716   18.160  278.667   25.304  266.395   26.078   16.468   0.7683   16.077   0.8110 0.3913250 1.117157 
1 1 1    4   22   41 o   10.352   0.6882  113.377   14.147  128.145   20.009   98.614   20.006   11.065   0.9041   9.6391   1.0377 1.426237 1.376344 
1 1 1    4   22   42 o   7.6210   0.8207   62.990   12.508   63.548   17.593   62.420   17.785   7.6615   1.1482   7.5804   1.1731 0.8104420E-01 1.641464 
1 1 1    4   22   43 o   11.900   0.6315  150.265   14.998  160.188   21.150  140.228   21.272   12.321   0.8583   11.478   0.9266 0.8427343 1.263035 
1 1 1    4   22   44 o   4.5343   1.0291   23.918   11.239   35.497   16.106   12.930   15.690   5.3792   1.4598   3.6893   1.4509 1.689850 2.058226 
1 1 1    4   23    0 o   28.627   0.5663  861.284   28.157  906.927   33.043  740.281   53.801   30.098   0.5489   27.156   0.9906 2.941317 1.132518 
1 1 1    4   23    1 o   10.578   0.5314  113.801   9.8299  115.616   11.455  108.730   19.145   10.747   0.5330   10.410   0.9195 0.3363285 1.062827 
1 1 1    4   23    2 o   6.4132   0.6337   40.381   7.3987   39.197   8.7398   43.376   13.899   6.2547   0.6987   6.5716   1.0575 -0.3168397 1.267480 
1 1 1    4   23    3 o   15.751   0.4678  242.342   13.766  231.934   16.553  265.686   24.790   15.220   0.5438   16.281   0.7613 -1.060710 0.9355729 
1 1 1    4   23    4 o   32.538   0.5601  1046.43   33.235  1025.63   39.392  1097.81   61.910   32.001   0.6155   33.075   0.9359 -1.073837 1.120158 
1 1 1    4   23    5 o   18.076   0.5443  327.134   19.677  327.134   19.677   0.0000   0.0000   18.076   0.5443  ?   ?       ?      ? 
1 1 1    4   23    6 o   8.2379   0.6500   67.985   10.710   67.985   10.710   0.0000   0.0000   8.2379   0.6500  ?   ?       ?      ? 
1 1 1    4   23    7 o   13.078   0.5695  171.276   14.896  171.276   14.896   0.0000   0.0000   13.078   0.5695  ?   ?       ?      ? 
1 1 1    4   23    8 o   12.948   0.5835  167.923   15.111  167.923   15.111   0.0000   0.0000   12.948   0.5835  ?   ?       ?      ? 
1 1 1    4   23    9 o   23.233   0.5642  540.622   26.215  540.622   26.215   0.0000   0.0000   23.233   0.5642  ?   ?       ?      ? 
1 1 1    4   23   10 o   7.5714   0.7277   57.489   11.020   57.489   11.020   0.0000   0.0000   7.5714   0.7277  ?   ?       ?      ? 
1 1 1    4   23   11 o   36.399   0.6509  1328.11   47.386  1328.11   47.386   0.0000   0.0000   36.399   0.6509  ?   ?       ?      ? 
1 1 1    4   23   12 o   13.715   0.5611  186.343   15.174  175.044   19.632  203.110   23.914   13.209   0.7431   14.222   0.8408 -1.013017 1.122112 
1 1 1    4   23   13 f   16.815   0.5906  287.108   19.049  295.509   23.972  272.717   31.376   17.164   0.6983   16.467   0.9527 0.6970272 1.181226 
1 1 1    4   23   14 o   36.458   0.6921  1335.29   47.815  1330.09   58.828  1345.40   82.080   36.391   0.8083   36.525   1.1236 -0.1346016 1.384122 
1 1 1    4   23   15 o   19.798   0.5768  385.538   21.651  369.208   26.416  418.956   37.789   19.185   0.6885   20.410   0.9257 -1.225796 1.153668 
1 1 1    4   23   16 o   23.525   0.5938  546.220   26.410  527.016   32.179  585.848   46.226   22.919   0.7020   24.131   0.9578 -1.211405 1.187543 
1 1 1    4   23   17 o   21.229   0.6181  458.382   24.287  467.280   29.407  439.292   43.074   21.580   0.6813   20.878   1.0316 0.7021027 1.236273 
1 1 1    4   23   18 o   15.118   0.5870  222.403   15.371  215.345   17.624  244.835   31.420   14.653   0.6014   15.582   1.0082 -0.9294062 1.173921 
1 1 1    4   23   19 o   11.792   0.6303  143.438   12.939  147.264   15.092  132.826   25.136   12.116   0.6228   11.468   1.0959 0.6476889 1.260521 
1 1 1    4   23   20 o   31.468   0.6252  990.562   33.698  985.247   38.666  1007.35   68.725   31.342   0.6168   31.594   1.0876 -0.2515507 1.250364 
1 1 1    4   23   21 o   22.194   0.6173  483.807   25.882  460.500   31.428  532.935   45.628   21.406   0.7341   22.981   0.9927 -1.575085 1.234654 
1 1 1    4   23   22 o   36.100   0.6952  1293.09   47.162  1251.09   57.164  1382.61   83.457   35.254   0.8108   36.946   1.1295 -1.692272 1.390315 
1 1 1    4   23   23 o   25.685   0.6292  645.383   30.371  610.081   36.646  722.823   54.276   24.628   0.7440   26.741   1.0148 -2.112852 1.258321 
1 1 1    4   23   24 o   6.5788   0.8639   45.364   10.938   44.543   15.773   46.125   15.182   6.5126   1.2565   6.6450   1.1859 -0.1323757 1.727712 
1 1 1    4   23   25 o   12.162   0.5843  149.310   14.186  142.000   20.334  156.242   19.801   11.868   0.8567   12.456   0.7949 -0.5879965 1.168632 
1 1 1    4   23   26 o   7.8401   0.9327   58.612   13.588   33.326   17.021  103.027   22.559   5.6028   1.4923   10.077   1.1193 -4.474636 1.865411 
1 1 1    4   23   27 o   26.342   0.6505  701.242   32.039  701.625   38.955  700.440   56.325   26.401   0.7378   26.283   1.0715 0.1181641 1.300952 
1 1 1    4   23   28 o   7.2531   0.9799   52.463   13.730   40.218   17.576   71.634   21.991   6.1376   1.4541   8.3686   1.3139 -2.230990 1.959795 
1 1 1    4   23   29 o   25.170   0.6261  633.302   30.134  616.772   37.264  664.540   51.226   24.738   0.7532   25.601   1.0005 -0.8637562 1.252268 
1 1 1    4   23   30 o   24.609   0.6246  605.167   29.304  587.907   36.093  638.546   50.194   24.142   0.7475   25.075   1.0009 -0.9328918 1.249210 
1 1 1    4   23   31 o   23.205   0.6246  536.717   27.829  515.500   34.494  576.275   47.100   22.596   0.7633   23.814   0.9889 -1.217985 1.249215 
1 1 1    4   23   32 o   28.679   0.6728  838.624   36.111  828.417   63.155  843.581   44.015   28.466   1.1093   28.893   0.7617 -0.4268608 1.345649 
1 1 1    4   23   33 o   9.1334   0.9750   92.321   15.230   77.973   28.001   98.349   18.150   8.4383   1.7176   9.8286   0.9233 -1.390296 1.949999 
1 1 1    4   23   34 o   11.479   0.7547  132.442   16.286  144.277   28.873  126.920   19.723   11.798   1.2236   11.160   0.8836 0.6380720 1.509307 
1 1 1    4   23   35 o   20.556   0.7465  428.890   30.692   0.0000   0.0000  428.890   30.692  ?   ?    20.556   0.7465      ?      ? 
1 1 1    4   23   36 o   15.150   0.7841  233.923   23.757   0.0000   0.0000  233.923   23.757  ?   ?    15.150   0.7841      ?      ? 
1 1 1    4   23   37 o   8.4697   1.0362   74.365   17.553   0.0000   0.0000   74.365   17.553  ?   ?    8.4697   1.0362      ?      ? 
1 1 1    4   23   38 o   5.3078   1.4925   31.573   16.506   0.0000   0.0000   31.573   16.506  ?   ?    5.3078   1.4925      ?      ? 
1 1 1    4   23   39 o   15.233   0.8026  238.879   24.451   0.0000   0.0000  238.879   24.451  ?   ?    15.233   0.8026      ?      ? 
1 1 1    4   23   40 o   4.0627   1.5062   16.364   16.270   0.0000   0.0000   16.364   16.270  ?   ?    4.0627   1.5062      ?      ? 
1 1 1    4   23   41 o   11.840   0.8933  147.053   21.152   0.0000   0.0000  147.053   21.152  ?   ?    11.840   0.8933      ?      ? 
1 1 1    4   23   42 o   13.501   0.8568  192.080   23.135   0.0000   0.0000  192.080   23.135  ?   ?    13.501   0.8568      ?      ? 
1 1 1    4   23   43 o   4.7326   1.5186   27.320   16.287   0.0000   0.0000   27.320   16.287  ?   ?    4.7326   1.5186      ?      ? 
1 1 1    4   24    0 o   43.246   0.6823  1874.36   59.010  1874.36   59.010   0.0000   0.0000   43.246   0.6823  ?   ?       ?      ? 
1 1 1    4   24    1 o   18.769   0.5140  352.716   19.296  352.716   19.296   0.0000   0.0000   18.769   0.5140  ?   ?       ?      ? 
1 1 1    4   24    2 o   21.334   0.5283  455.740   22.542  455.740   22.542   0.0000   0.0000   21.334   0.5283  ?   ?       ?      ? 
1 1 1    4   24    3 o   19.194   0.5310  368.914   20.382  368.914   20.382   0.0000   0.0000   19.194   0.5310  ?   ?       ?      ? 
1 1 1    4   24    4 o   22.222   0.5463  494.559   24.278  494.559   24.278   0.0000   0.0000   22.222   0.5463  ?   ?       ?      ? 
1 1 1    4   24    5 o   28.401   0.5865  808.087   33.313  808.087   33.313   0.0000   0.0000   28.401   0.5865  ?   ?       ?      ? 
1 1 1    4   24    6 o   32.483   0.6185  1057.39   40.179  1057.39   40.179   0.0000   0.0000   32.483   0.6185  ?   ?       ?      ? 
1 1 1    4   24    7 o   5.5543   0.8312   30.971   9.2332   30.971   9.2332   0.0000   0.0000   5.5543   0.8312  ?   ?       ?      ? 
1 1 1    4   24    8 o   14.948   0.4776  218.337   13.604  206.290   16.653  242.508   23.588   14.349   0.5803   15.546   0.7586 -1.197790 0.9551311 
1 1 1    4   24    9 o   24.063   0.5168  573.603   22.873  562.667   27.288  599.439   41.943   23.697   0.5758   24.428   0.8585 -0.7318745 1.033695 
1 1 1    4   24   10 o   21.101   0.5038  436.247   19.600  420.642   23.343  473.542   36.088   20.488   0.5697   21.713   0.8310 -1.224827 1.007513 
1 1 1    4   24   11 o   19.719   0.5202  390.216   18.579  390.186   22.021  390.288   34.609   19.733   0.5580   19.705   0.8782 0.2762604E-01 1.040444 
1 1 1    4   24   12 o   28.824   0.6147  832.703   34.124  826.422   42.758  843.722   56.633   28.694   0.7451   28.954   0.9780 -0.2599850 1.229461 
1 1 1    4   24   13 o   46.031   0.7753  2138.53   67.836  2145.25   83.885  2125.84  115.317   46.192   0.9080   45.869   1.2570 0.3224678 1.550662 
1 1 1    4   24   14 o   21.377   0.5633  446.100   23.103  416.260   28.454  503.832   39.578   20.368   0.6985   22.386   0.8840 -2.017881 1.126629 
1 1 1    4   24   15 o   17.716   0.5644  303.670   19.064  279.240   23.251  353.782   33.301   16.680   0.6970   18.753   0.8879 -2.073330 1.128760 
1 1 1    4   24   16 o   24.149   0.6073  587.057   27.559  587.619   33.657  585.914   48.007   24.192   0.6956   24.107   0.9957 0.8566284E-01 1.214626 
1 1 1    4   24   17 o   20.013   0.5624  400.962   19.556  399.294   22.601  405.931   39.007   19.956   0.5663   20.070   0.9718 -0.1136398 1.124748 
1 1 1    4   24   18 o   33.280   0.6163  1086.17   35.569  1059.16   40.869  1170.52   72.223   32.495   0.6289   34.065   1.0601 -1.569778 1.232571 
1 1 1    4   24   19 o   31.549   0.5929  953.032   32.610  906.313   37.376  1101.99   66.738   30.053   0.6218   33.046   1.0098 -2.992750 1.185888 
1 1 1    4   24   20 o   25.495   0.6223  651.007   29.911  642.982   36.534  667.324   52.094   25.291   0.7223   25.700   1.0135 -0.4091988 1.244547 
1 1 1    4   24   21 o   15.867   0.6411  261.396   19.043  277.372   23.577  231.413   32.298   16.611   0.7097   15.124   1.0678 1.487830 1.282130 
1 1 1    4   24   22 o   39.394   0.7043  1517.48   52.540  1418.70   63.767  1726.31   92.717   37.519   0.8498   41.268   1.1233 -3.748718 1.408562 
1 1 1    4   24   23 o   29.750   0.6371  859.655   35.834  797.020   43.357  994.673   63.657   28.139   0.7704   31.360   1.0149 -3.220922 1.274197 
1 1 1    4   24   24 o   13.028   0.5687  170.861   14.812  178.081   21.239  164.024   20.667   13.296   0.7987   12.760   0.8098 0.5368862 1.137419 
1 1 1    4   24   25 o   3.9990   1.0163   13.976   10.331   13.572   15.370   14.309   13.953   4.0160   1.4681   3.9819   1.4058 0.3413296E-01 2.032670 
1 1 1    4   24   26 o   21.622   0.6378  461.311   25.815  442.144   31.114  503.655   46.246   20.954   0.7424   22.290   1.0374 -1.336246 1.275689 
1 1 1    4   24   27 o   25.634   0.6383  644.592   30.676  610.442   36.946  720.390   55.042   24.615   0.7505   26.652   1.0326 -2.036747 1.276503 
1 1 1    4   24   28 o   6.9994   1.0236   50.149   13.564   42.739   17.126   62.619   22.216   6.3322   1.3904   7.6666   1.5026 -1.334394 2.047170 
1 1 1    4   24   29 o   14.569   0.6491  205.322   18.443  172.027   23.170  262.905   30.471   13.035   0.8887   16.102   0.9462 -3.066271 1.298113 
1 1 1    4   24   30 o   22.744   0.6333  526.500   27.433  531.711   34.068  516.889   46.266   22.952   0.7421   22.536   1.0265 0.4167976 1.266688 
1 1 1    4   24   31 o   25.138   0.6370  641.520   30.460  641.760   37.683  641.068   51.736   25.203   0.7476   25.074   1.0317 0.1294327 1.274071 
1 1 1    4   24   32 o   3.9651   1.0911   11.488   12.354  -3.1422   23.591   17.016   14.501   3.7481   1.6433   4.1821   1.4359 -0.4339948 2.182294 
1 1 1    4   24   33 o   4.9507   1.2040   21.398   13.096   34.924   25.574   16.591   15.247   5.7280   1.9071   4.1733   1.4700 1.554639 2.407902 
1 1 1    4   24   34 o   18.798   0.7451  358.696   28.011   0.0000   0.0000  358.696   28.011  ?   ?    18.798   0.7451      ?      ? 
1 1 1    4   24   35 o   12.558   0.7204  162.831   17.066  162.826   29.430  162.834   20.948   12.491   1.1781   12.625   0.8296 -0.1339626 1.440881 
1 1 1    4   24   36 o   12.532   0.7081  158.734   16.865  174.492   29.293  150.921   20.626   12.929   1.1329   12.136   0.8498 0.7927475 1.416166 
1 1 1    4   24   37 o   14.235   0.5634  207.467   16.027  219.101   22.982  196.451   22.362   14.628   0.7856   13.842   0.8078 0.7859974 1.126772 
1 1 1    4   24   38 o   8.3086   0.7500   72.474   12.394   82.873   17.899   62.894   17.180   8.9011   1.0054   7.7160   1.1132 1.185040 1.500076 
1 1 1    4   24   39 o   12.456   0.5876  161.429   14.610  156.007   21.084  166.437   20.264   12.237   0.8615   12.675   0.7994 -0.4378290 1.175195 
1 1 1    4   24   40 o   4.8343   1.0074   26.100   10.705   36.602   15.926   17.444   14.459   5.6133   1.4181   4.0552   1.4312 1.558133 2.014771 
1 1 1    4   24   41 o   5.0528   1.0067   30.277   11.378   16.610   16.346   43.121   15.847   4.0124   1.5053   6.0932   1.3371 -2.080791 2.013361 
1 1 1    4   24   42 o   9.4531   0.8551   96.461   15.229  111.229   27.036   89.597   18.432   9.8141   1.3774   9.0921   1.0136 0.7220201 1.710177 
1 1 1    4   25    0 o   20.615   0.5067  425.642   20.891  425.642   20.891   0.0000   0.0000   20.615   0.5067  ?   ?       ?      ? 
1 1 1    4   25    1 o   44.528   0.7011  1988.57   62.433  1988.57   62.433   0.0000   0.0000   44.528   0.7011  ?   ?       ?      ? 
1 1 1    4   25    2 o   28.203   0.5648  796.925   31.859  796.925   31.859   0.0000   0.0000   28.203   0.5648  ?   ?       ?      ? 
1 1 1    4   25    3 o   43.982   0.6673  1917.05   52.577  1883.11   61.617  2007.94  100.829   43.328   0.7111   44.636   1.1294 -1.308502 1.334633 
1 1 1    4   25    4 o   48.926   0.7178  2382.19   62.751  2349.77   73.497  2469.37  120.532   48.388   0.7595   49.465   1.2184 -1.077232 1.435678 
1 1 1    4   25    5 o   11.729   0.4865  136.551   10.807  133.602   13.230  142.464   18.735   11.547   0.5729   11.912   0.7864 -0.3658295 0.9729473 
1 1 1    4   25    6 o   11.249   0.4846  126.028   10.426  123.890   12.918  130.020   17.656   11.118   0.5809   11.380   0.7757 -0.2618885 0.9691519 
1 1 1    4   25    7 o   9.0038   0.5103   78.991   8.9947   70.644   11.391   92.818   14.660   8.3921   0.6787   9.6155   0.7623 -1.223427 1.020628 
1 1 1    4   25    8 o   14.694   0.4663  208.791   13.172  190.536   16.213  244.230   22.590   13.787   0.5880   15.600   0.7240 -1.812924 0.9326875 
1 1 1    4   25    9 o   10.423   0.5114  109.493   10.229  110.744   12.820  107.300   16.971   10.511   0.6099   10.336   0.8210 0.1749783 1.022726 
1 1 1    4   25   10 o   13.804   0.4785  182.679   12.641  164.268   15.443  220.057   22.004   12.801   0.6032   14.807   0.7430 -2.006048 0.9570244 
1 1 1    4   25   11 o   28.672   0.6015  821.109   33.564  804.833   42.596  847.764   54.511   28.315   0.7522   29.029   0.9389 -0.7140388 1.203065 
1 1 1    4   25   12 o   32.182   0.6356  1040.21   39.455  1035.52   49.578  1048.31   65.155   32.108   0.7720   32.255   1.0100 -0.1469879 1.271283 
1 1 1    4   25   13 o   7.8444   0.6808   61.516   10.508   59.438   13.588   64.608   16.575   7.6854   0.8840   8.0034   1.0355 -0.3179445 1.361522 
1 1 1    4   25   14 o   35.570   0.6709  1282.19   45.075  1297.77   55.497  1252.00   77.266   35.934   0.7722   35.205   1.0974 0.7289391 1.341820 
1 1 1    4   25   15 o   9.5816   0.6810   96.260   12.194  104.741   15.203   80.957   20.421   10.212   0.7444   8.9514   1.1407 1.260445 1.362044 
1 1 1    4   25   16 o   29.032   0.6240  839.920   34.160  824.129   41.661  872.318   59.673   28.648   0.7271   29.416   1.0143 -0.7680759 1.248000 
1 1 1    4   25   17 o   12.375   0.5944  155.092   12.981  156.191   15.173  152.092   25.076   12.477   0.6080   12.274   1.0215 0.2024193 1.188764 
1 1 1    4   25   18 o   34.012   0.6513  1186.72   37.853  1206.08   43.636  1127.83   76.093   34.660   0.6295   33.365   1.1403 1.294434 1.302517 
1 1 1    4   25   19 o   29.845   0.6241  866.945   35.495  802.515   43.309  998.773   61.949   28.243   0.7667   31.447   0.9850 -3.203400 1.248207 
1 1 1    4   25   20 o   15.210   0.6469  235.050   18.545  238.422   22.800  228.459   31.876   15.396   0.7405   15.024   1.0608 0.3714075 1.293701 
1 1 1    4   25   21 o   17.434   0.6087  298.443   20.343  280.044   25.057  334.024   34.845   16.683   0.7510   18.185   0.9581 -1.501862 1.217329 
1 1 1    4   25   22 o   12.023   0.7161  153.657   16.082  171.997   20.263  122.439   26.436   13.071   0.7751   10.976   1.2043 2.094701 1.432185 
1 1 1    4   25   23 o   9.3148   0.6513   88.445   11.999   80.606   17.846   94.913   16.210   8.9265   0.9996   9.7032   0.8353 -0.7766504 1.302645 
1 1 1    4   25   24 o   4.9971   0.9872   26.552   10.360   21.231   15.454   30.895   13.962   4.5972   1.4796   5.3971   1.3073 -0.7999806 1.974449 
1 1 1    4   25   25 o   7.4101   0.7884   56.020   11.594   53.924   17.318   57.723   15.608   7.2757   1.1902   7.5446   1.0344 -0.2688994 1.576863 
1 1 1    4   25   26 o   25.479   0.6370  636.182   30.524  599.971   36.845  715.408   54.500   24.400   0.7550   26.558   1.0261 -2.157902 1.273915 
1 1 1    4   25   27 o   4.5562   1.0956   19.943   13.090   30.316   15.803  -2.7366   23.366   5.3325   1.4455   3.7799   1.6469 1.552543 2.191294 
1 1 1    4   25   28 o   10.899   0.8447  126.035   16.573  132.899   19.893  110.459   29.966   11.459   0.8680   10.338   1.4493 1.121409 1.689348 
1 1 1    4   25   29 o   3.7299   1.4634   9.0275   15.926   9.0275   15.926   0.0000   0.0000   3.7299   1.4634  ?   ?       ?      ? 
1 1 1    4   25   30 o   12.948   0.6838  169.201   17.304  164.059   22.083  177.380   27.850   12.717   0.8682   13.178   1.0567 -0.4611540 1.367635 
1 1 1    4   25   31 o   12.756   0.8345  168.596   21.127  160.551   31.408  175.244   28.552   12.449   1.2615   13.063   1.0929 -0.6138964 1.669060 
1 1 1    4   25   32 o   15.364   0.7148  246.666   19.855  230.868   36.317  253.401   23.713   14.920   1.2171   15.808   0.7500 -0.8875132 1.429615 
1 1 1    4   25   33 o   7.7536   1.0542   71.355   14.086   50.794   26.290   79.635   16.683   6.6928   1.8842   8.8145   0.9463 -2.121625 2.108496 
1 1 1    4   25   34 o   3.0789   0.9754  -3.8251   11.477 -11.9849   21.907  -0.7384   13.473   3.2566   1.4915   2.9012   1.2573 0.3553140 1.950789 
1 1 1    4   25   35 o   12.483   0.7210  159.479   16.728  166.856   29.993  156.148   20.154   12.612   1.1891   12.354   0.8157 0.2577477 1.441936 
1 1 1    4   25   36 f   9.2663   0.9347  101.231   14.599   72.109   25.731  115.054   17.728   7.9509   1.6712   10.582   0.8377 -2.630776 1.869372 
1 1 1    4   25   37 o   10.632   0.6363  116.976   13.495  128.930   19.533  106.058   18.668   11.160   0.8751   10.103   0.9239 1.057847 1.272545 
1 1 1    4   25   38 o   7.2717   0.8477   58.687   11.804   50.478   17.500   65.539   15.988   6.6734   1.3574   7.8701   1.0158 -1.196656 1.695364 
1 1 1    4   25   39 o   13.457   0.5765  188.166   15.506  196.079   22.429  180.921   21.461   13.727   0.8170   13.188   0.8137 0.5391474 1.153030 
1 1 1    4   25   40 o   7.5381   0.8284   63.745   11.986   55.024   17.562   71.351   16.400   6.9200   1.3170   8.1563   1.0053 -1.236339 1.656893 
1 1 1    4   25   41 o   3.3489   0.9384   5.8778   10.134   18.660   14.779  -5.4660   13.923   4.0752   1.4460   2.6225   1.1965 1.452708 1.876873 
1 1 1    4   25   42 o   8.2807   0.7498   75.538   12.219   92.969   17.760   59.871   16.837   9.2577   0.9592   7.3036   1.1527 1.954142 1.499546 
1 1 1    4   26    0 o   19.908   0.5044  404.588   17.389  411.773   20.173  383.817   34.299   20.275   0.4975   19.541   0.8776 0.7344360 1.008824 
1 1 1    4   26    1 o   30.809   0.5556  943.024   30.325  931.591   35.348  974.893   59.016   30.488   0.5797   31.130   0.9479 -0.6423073 1.111107 
1 1 1    4   26    2 o   37.895   0.6048  1406.97   41.015  1364.45   47.897  1523.85   79.412   36.887   0.6492   38.902   1.0207 -2.015476 1.209657 
1 1 1    4   26    3 o   37.966   0.6392  1480.38   42.718  1516.99   50.089  1382.74   81.807   38.895   0.6439   37.037   1.1044 1.858871 1.278408 
1 1 1    4   26    4 o   35.194   0.5922  1235.53   37.509  1224.28   44.178  1264.57   70.995   34.944   0.6321   35.444   1.0015 -0.5003510 1.184311 
1 1 1    4   26    5 o   29.015   0.5374  838.215   28.479  828.399   33.857  861.962   52.662   28.749   0.5888   29.281   0.8992 -0.5321293 1.074881 
1 1 1    4   26    6 o   63.385   0.9016  4122.90  100.093  4191.98  116.836  3932.33  194.047   64.568   0.9048   62.201   1.5598 2.366798 1.803235 
1 1 1    4   26    7 o   45.669   0.6891  2070.45   56.752  2033.30   66.798  2166.84  107.605   45.006   0.7421   46.332   1.1612 -1.325928 1.378119 
1 1 1    4   26    8 o   23.231   0.5008  538.234   21.623  532.431   26.068  551.033   38.715   23.047   0.5655   23.415   0.8267 -0.3677731 1.001647 
1 1 1    4   26    9 o   15.753   0.4790  248.022   14.292  245.895   17.550  252.209   24.623   15.662   0.5603   15.844   0.7771 -0.1818914 0.9580040 
1 1 1    4   26   10 o   25.801   0.5250  666.046   24.843  662.060   29.671  675.392   45.435   25.695   0.5774   25.906   0.8769 -0.2109089 1.049928 
1 1 1    4   26   11 o   6.6973   0.7191   46.734   9.1993   55.045   12.705   37.577   13.337   7.3963   0.8589   5.9983   1.1536 1.397961 1.438251 
1 1 1    4   26   12 o   15.278   0.5451  233.747   16.404  230.130   21.338  238.975   25.650   15.140   0.7047   15.416   0.8319 -0.2761612 1.090285 
1 1 1    4   26   13 o   14.091   0.5603  199.365   15.448  198.806   19.873  200.217   24.555   14.073   0.7061   14.108   0.8702 -0.3576374E-01 1.120643 
1 1 1    4   26   14 o   23.677   0.5672  554.093   25.789  530.916   31.947  597.445   43.692   22.994   0.6947   24.359   0.8968 -1.365007 1.134387 
1 1 1    4   26   15 o   9.4020   0.6103   89.545   11.233   91.646   14.571   86.466   17.638   9.5461   0.7632   9.2579   0.9526 0.2882366 1.220597 
1 1 1    4   26   16 o   33.398   0.6517  1115.52   41.204  1096.01   50.482  1154.47   71.319   33.008   0.7647   33.788   1.0554 -0.7791862 1.303304 
1 1 1    4   26   17 o   20.493   0.5344  404.153   19.407  384.545   22.447  462.200   38.621   19.576   0.5733   21.409   0.9020 -1.832199 1.068771 
1 1 1    4   26   18 o   23.043   0.5582  523.165   22.522  511.400   26.022  558.286   44.959   22.574   0.5764   23.512   0.9561 -0.9386482 1.116372 
1 1 1    4   26   19 o   6.5489   0.9498   44.342   11.942   37.678   15.701   53.489   18.394   5.9644   1.3479   7.1335   1.3384 -1.169086 1.899550 
1 1 1    4   26   20 o   48.256   0.7985  2331.43   72.795  2270.74   88.837  2455.47  127.001   47.419   0.9367   49.093   1.2935 -1.674072 1.597034 
1 1 1    4   26   21 o   19.528   0.5961  366.505   22.366  324.712   27.430  449.407   38.633   17.959   0.7637   21.097   0.9156 -3.137964 1.192274 
1 1 1    4   26   22 o   23.227   0.5064  543.319   23.493  511.990   33.260  574.510   33.187   22.554   0.7373   23.900   0.6943 -1.346153 1.012773 
1 1 1    4   26   23 o   16.444   0.5233  276.420   16.945  232.296   24.731  315.460   23.263   15.176   0.8148   17.712   0.6567 -2.535651 1.046508 
1 1 1    4   26   24 o   13.427   0.5531  183.645   14.668  166.877   21.917  197.249   19.741   12.856   0.8524   13.998   0.7051 -1.142232 1.106228 
1 1 1    4   26   25 o   10.056   0.6507  104.349   12.819   84.135   18.684  122.330   17.622   9.1035   1.0262   11.009   0.8003 -1.905961 1.301360 
1 1 1    4   26   26 o   8.1249   0.7518   66.632   12.161   76.023   18.081   58.876   16.432   8.6456   1.0457   7.6041   1.0805 1.041535 1.503632 
1 1 1    4   26   27 o   10.242   0.8154  105.751   15.765  102.885   19.227  111.628   27.539   10.068   0.9549   10.416   1.3220 -0.3483334 1.630755 
1 1 1    4   26   28 o   10.602   0.8076  112.481   16.176  107.508   19.671  122.864   28.426   10.284   0.9564   10.919   1.3017 -0.6348171 1.615233 
1 1 1    4   26   29 o   4.6391   1.1438   13.451   13.346   1.2684   16.268   38.533   23.342   3.3125   1.4075   5.9658   1.8034 -2.653302 2.287624 
1 1 1    4   26   30 o   15.445   0.6529  242.154   19.472  238.812   24.464  247.930   32.165   15.339   0.7974   15.551   1.0341 -0.2121096 1.305897 
1 1 1    4   26   31 o   10.734   0.9067  118.956   19.279  144.010   28.642   98.203   26.067   11.780   1.2158   9.6878   1.3454 2.091785 1.813303 
1 1 1    4   26   32 o   17.832   0.7562  327.740   26.861  337.803   40.038  319.504   36.222   18.059   1.1085   17.606   1.0287 0.4536877 1.512307 
1 1 1    4   26   33 o   16.179   0.6851  272.187   20.330  262.874   36.582  276.348   24.454   15.879   1.1519   16.479   0.7420 -0.6000891 1.370221 
1 1 1    4   26   34 o   10.991   0.7250  119.742   15.174  143.719   26.669  108.265   18.452   11.723   1.1375   10.259   0.8993 1.463727 1.449994 
1 1 1    4   26   35 o   4.8995   1.1144   19.339   12.086   45.757   22.752   8.9535   14.266   6.2807   1.7474   3.5184   1.3836 2.762266 2.228851 
1 1 1    4   26   36 o   7.9536   0.7903   67.047   12.062   85.105   17.892   52.005   16.330   9.0196   0.9919   6.8875   1.2306 2.132052 1.580586 
1 1 1    4   26   37 o   4.1015   0.9471   17.652   10.096   2.4737   15.703   28.348   13.182   3.2065   1.3731   4.9965   1.3049 -1.790021 1.894297 
1 1 1    4   26   38 o   5.8258   0.9682   38.596   11.077   45.403   16.618   33.154   14.860   6.2957   1.3596   5.3560   1.3789 0.9396248 1.936497 
1 1 1    4   26   39 o   9.5630   0.6644   97.724   12.634   90.792   18.394  103.916   17.383   9.2029   0.9994   9.9232   0.8759 -0.7202539 1.328881 
1 1 1    4   26   40 o   13.029   0.5765  178.701   14.994  193.896   21.557  164.458   20.870   13.583   0.7935   12.476   0.8364 1.107031 1.152948 
1 1 1    4   26   41 o   8.0600   0.7411   71.526   11.922   71.659   17.408   71.409   16.362   8.0425   1.0822   8.0774   1.0128 -0.3495312E-01 1.482259 
1 1 1    4   27    0 o   13.083   0.4826  167.973   10.980  164.214   12.640  179.535   22.167   12.803   0.4936   13.364   0.8294 -0.5611973 0.9651646 
1 1 1    4   27    1 o   11.918   0.4896  141.270   10.257  139.867   11.909  145.304   20.186   11.815   0.5040   12.022   0.8396 -0.2065716 0.9792387 
1 1 1    4   27    2 o   18.124   0.4911  330.522   15.861  331.487   18.620  327.968   30.279   18.188   0.5119   18.060   0.8383 0.1278248 0.9821993 
1 1 1    4   27    3 o   8.2051   0.5182   64.628   7.9888   59.480   9.5931   76.274   14.430   7.7005   0.6229   8.7097   0.8284 -1.009246 1.036451 
1 1 1    4   27    4 o   27.891   0.5369  777.131   27.061  771.248   31.968  792.005   50.832   27.734   0.5763   28.049   0.9061 -0.3149223 1.073887 
1 1 1    4   27    5 o   18.090   0.4953  334.953   16.328  344.648   19.586  312.867   29.561   18.543   0.5281   17.636   0.8381 0.9067020 0.9905980 
1 1 1    4   27    6 o   50.547   0.7587  2622.15   67.592  2671.98   79.209  2488.66  129.643   51.563   0.7681   49.530   1.3087 2.032959 1.517466 
1 1 1    4   27    7 f   28.815   0.5322  817.235   28.310  791.381   33.781  878.233   51.888   28.089   0.6013   29.540   0.8783 -1.450916 1.064388 
1 1 1    4   27    8 o   21.754   0.4942  476.023   19.995  477.662   24.206  472.504   35.472   21.829   0.5545   21.679   0.8181 0.1494675 0.9883024 
1 1 1    4   27    9 o   29.697   0.5529  891.793   29.938  900.160   35.741  872.116   54.810   29.961   0.5964   29.433   0.9311 0.5283966 1.105752 
1 1 1    4   27   10 o   17.860   0.4803  317.500   16.164  312.393   19.710  327.989   28.245   17.653   0.5583   18.067   0.7817 -0.4137859 0.9605871 
1 1 1    4   27   11 o   16.805   0.5302  283.827   17.641  283.856   23.351  283.789   26.926   16.812   0.6945   16.798   0.8015 0.1382828E-01 1.060471 
1 1 1    4   27   12 o   4.5382   0.8144   21.684   7.4755   17.464   10.595   25.868   10.549   4.1141   1.2082   4.9623   1.0925 -0.8481994 1.628877 
1 1 1    4   27   13 o   18.360   0.5377  331.816   19.443  300.167   24.992  380.332   30.943   17.280   0.7232   19.440   0.7959 -2.160244 1.075349 
1 1 1    4   27   14 o   10.937   0.5758  120.571   12.285  121.037   15.742  119.845   19.646   10.973   0.7173   10.902   0.9010 0.7071018E-01 1.151669 
1 1 1    4   27   15 o   34.025   0.6465  1155.83   41.874  1129.24   51.546  1207.44   71.808   33.499   0.7694   34.551   1.0392 -1.051708 1.292979 
1 1 1    4   27   16 o   16.149   0.5239  260.410   15.434  257.638   18.340  267.136   28.571   16.022   0.5723   16.276   0.8777 -0.2535419 1.047824 
1 1 1    4   27   17 f   6.0153   0.8384   40.428   8.8956   44.591   10.604   30.540   16.344   6.6543   0.7968   5.3764   1.4753 1.277923 1.676740 
1 1 1    4   27   18 o   17.635   0.5884  305.882   20.097  285.105   25.083  343.136   33.588   16.832   0.7451   18.438   0.9108 -1.605354 1.176768 
1 1 1    4   27   19 o   31.235   0.6392  963.391   38.040  917.531   46.625  1054.69   65.785   30.187   0.7723   32.283   1.0189 -2.095842 1.278491 
1 1 1    4   27   20 o   29.019   0.6177  820.733   34.380  754.342   42.236  951.109   59.187   27.368   0.7716   30.670   0.9649 -3.301918 1.235495 
1 1 1    4   27   21 o   24.494   0.5075  604.055   24.853  598.120   35.488  609.768   34.816   24.374   0.7280   24.614   0.7072 -0.2408752 1.014961 
1 1 1    4   27   22 o   21.497   0.5056  466.043   21.696  437.570   30.884  493.787   30.486   20.842   0.7409   22.152   0.6881 -1.309431 1.011162 
1 1 1    4   27   23 o   8.3490   0.7023   70.249   11.649   74.178   17.701   67.247   15.473   8.5488   1.0353   8.1492   0.9493 0.3996267 1.404647 
1 1 1    4   27   24 o   7.7821   0.7805   65.446   11.153   51.333   17.698   74.743   14.364   6.9650   1.3188   8.5993   0.8352 -1.634251 1.561025 
1 1 1    4   27   25 o   28.068   0.5292  794.802   29.703  801.721   42.314  788.081   41.705   28.187   0.7506   27.948   0.7461 0.2393208 1.058324 
1 1 1    4   27   26 o   18.245   0.5197  337.790   18.855  302.500   27.033  371.218   26.310   17.301   0.7813   19.189   0.6856 -1.887815 1.039407 
1 1 1    4   27   27 o   28.871   0.6704  845.052   36.157  840.297   43.874  855.115   63.830   28.831   0.7609   28.912   1.1039 -0.8094215E-01 1.340712 
1 1 1    4   27   28 o   13.656   0.7226  187.587   18.644  181.303   22.728  200.516   32.599   13.359   0.8507   13.953   1.1682 -0.5936165 1.445105 
1 1 1    4   27   29 o   12.885   0.7296  164.021   17.751  152.182   21.461  189.661   31.584   12.222   0.8780   13.549   1.1656 -1.327062 1.459256 
1 1 1    4   27   30 o   5.5343   1.0948   31.144   12.922   19.178   16.759   48.687   20.293   4.4223   1.5422   6.6462   1.5544 -2.223854 2.189657 
1 1 1    4   27   31 o   10.396   1.1803  112.671   24.542   0.0000   0.0000  112.671   24.542  ?   ?    10.396   1.1803      ?      ? 
1 1 1    4   27   32 o   12.228   0.8499  157.644   20.468  149.669   31.290  163.609   27.060   11.901   1.3146   12.554   1.0777 -0.6527462 1.699867 
1 1 1    4   27   33 o   5.6759   1.1298   34.531   12.532   41.330   22.993   31.657   14.948   6.0078   1.7840   5.3441   1.3866 0.6636915 2.259499 
1 1 1    4   27   34 o   8.8484   0.8490   81.442   13.784   86.817   25.331   79.181   16.429   8.9560   1.4142   8.7408   0.9398 0.2151613 1.697985 
1 1 1    4   27   35 o   6.4618   1.1991   49.379   15.800   42.382   22.388   56.323   22.302   5.9752   1.7567   6.9483   1.6325 -0.9730735 2.398153 
1 1 1    4   27   36 o   3.4588   0.9701   9.0312   10.030   5.1334   15.727   11.704   13.023   3.3445   1.4004   3.5731   1.3430 -0.2285271 1.940297 
1 1 1    4   27   37 o   11.934   0.6002  149.175   14.255  144.291   20.996  153.351   19.415   11.723   0.8955   12.145   0.7993 -0.4211588 1.200346 
1 1 1    4   27   38 o   7.8650   0.7558   66.416   11.822   72.893   17.921   61.426   15.731   8.1866   1.0945   7.5433   1.0427 0.6433425 1.511693 
1 1 1    4   27   39 o   5.0544   0.9998   30.509   10.481   34.151   15.604   27.515   14.148   5.3137   1.4347   4.7951   1.3927 0.5185723 1.999530 
1 1 1    4   28    0 o   10.610   0.5193  113.486   9.2732  113.870   10.579  112.210   19.268   10.661   0.4962   10.559   0.9124 0.1019459 1.038594 
1 1 1    4   28    1 f   13.943   0.4868  193.262   11.888  191.288   13.774  199.024   23.534   13.817   0.4984   14.070   0.8363 -0.2521515 0.9736019 
1 1 1    4   28    2 o   9.5693   0.5244   92.362   8.8527   92.819   10.338   91.106   17.143   9.6235   0.5371   9.5151   0.9008 0.1084099 1.048797 
1 1 1    4   28    3 o   18.116   0.4868  326.875   15.892  323.646   18.728  335.177   30.032   17.971   0.5211   18.260   0.8223 -0.2886868 0.9735265 
1 1 1    4   28    4 o   24.388   0.5265  605.611   22.934  616.056   27.063  579.003   43.195   24.791   0.5458   23.986   0.9004 0.8055992 1.052945 
1 1 1    4   28    5 o   22.051   0.5133  495.892   20.471  506.492   24.378  470.539   37.701   22.478   0.5423   21.625   0.8717 0.8536377 1.026609 
1 1 1    4   28    6 o   15.990   0.4911  260.549   14.430  266.647   17.389  247.067   25.857   16.309   0.5331   15.672   0.8250 0.6372795 0.9822266 
1 1 1    4   28    7 o   10.379   0.4876  105.469   9.7268   98.917   12.019  117.907   16.559   9.9287   0.6053   10.829   0.7646 -0.9002399 0.9751458 
1 1 1    4   28    8 o   9.0794   0.5175   83.062   9.0760   83.612   11.459   82.135   14.867   9.1262   0.6278   9.0327   0.8230 0.9352970E-01 1.035089 
1 1 1    4   28    9 o   21.786   0.4940  476.975   20.059  476.994   24.310  476.933   35.507   21.806   0.5574   21.766   0.8157 0.4019737E-01 0.9879412 
1 1 1    4   28   10 o   27.255   0.5323  748.986   26.631  751.885   31.905  742.327   48.355   27.373   0.5828   27.136   0.8910 0.2369308 1.064641 
1 1 1    4   28   11 o   20.251   0.5366  411.615   21.509  406.183   28.366  418.963   32.992   20.102   0.7055   20.400   0.8086 -0.2973728 1.073162 
1 1 1    4   28   12 f   29.850   0.5995  893.231   34.952  876.784   44.654  919.244   56.158   29.521   0.7563   30.180   0.9304 -0.6594181 1.199017 
1 1 1    4   28   13 o   19.443   0.5272  375.236   20.040  357.506   25.500  403.876   32.409   18.861   0.6760   20.025   0.8092 -1.164423 1.054417 
1 1 1    4   28   14 o   26.154   0.5668  674.980   28.708  636.474   35.885  743.433   47.846   25.158   0.7132   27.150   0.8811 -1.991997 1.133610 
1 1 1    4   28   15 o   8.6872   0.6702   79.395   11.069   89.467   14.237   64.001   17.601   9.4287   0.7550   7.9457   1.1076 1.483017 1.340400 
1 1 1    4   28   16 o   29.536   0.5605  844.808   29.655  805.417   34.539  955.301   57.847   28.320   0.6098   30.753   0.9405 -2.433065 1.120903 
1 1 1    4   28   17 o   21.751   0.5923  483.616   24.712  502.191   31.195  452.323   40.491   22.346   0.6980   21.155   0.9570 1.190973 1.184503 
1 1 1    4   28   18 o   9.3107   0.7053   85.984   12.828   63.188   16.987  116.241   19.570   7.8939   1.0760   10.728   0.9121 -2.833664 1.410547 
1 1 1    4   28   19 o   5.1182   1.0283   27.850   11.116   31.875   14.956   22.882   16.614   5.4743   1.3695   4.7621   1.5343 0.7122312 2.056604 
1 1 1    4   28   20 f   7.2736   0.8759   53.076   12.217   39.777   15.907   72.209   19.078   6.1210   1.3368   8.4261   1.1321 -2.305146 1.751746 
1 1 1    4   28   21 o   9.4516   0.6280   90.136   11.721   91.439   18.130   89.200   15.363   9.5023   0.9540   9.4009   0.8171 0.1013479 1.256054 
1 1 1    4   28   22 o   24.591   0.5102  610.175   25.067  588.398   35.833  631.046   35.080   24.155   0.7417   25.027   0.7008 -0.8713055 1.020455 
1 1 1    4   28   23 o   5.5576   0.9547   32.386   10.368   36.886   16.335   29.350   13.417   5.8681   1.4095   5.2471   1.2881 0.6210089 1.909384 
1 1 1    4   28   24 o   11.190   0.6009  125.867   13.388  136.035   20.138  117.815   17.921   11.589   0.8688   10.791   0.8304 0.7980433 1.201819 
1 1 1    4   28   25 o   17.303   0.5287  308.296   17.930  250.640   26.217  358.957   24.575   15.732   0.8332   18.873   0.6511 -3.141104 1.057440 
1 1 1    4   28   26 o   19.758   0.5107  394.519   20.167  396.525   29.094  392.664   27.980   19.803   0.7346   19.713   0.7097 0.8938599E-01 1.021392 
1 1 1    4   28   27 o   5.1363   0.9884   27.882   10.268   32.287   16.293   24.980   13.225   5.4512   1.4636   4.8215   1.3288 0.6297207 1.976845 
1 1 1    4   28   28 o   24.530   0.6533  610.389   30.078  602.122   36.593  627.607   52.808   24.364   0.7510   24.696   1.0692 -0.3316784 1.306550 
1 1 1    4   28   29 o   7.9123   0.9940   66.181   14.519   64.311   17.783   69.918   25.142   7.8793   1.1285   7.9452   1.6367 -0.6591272E-01 1.988021 
1 1 1    4   28   30 o   5.8632   1.2597   36.839   16.980   55.517   24.716   20.143   23.367   6.9852   1.7677   4.7411   1.7951 2.244076 2.519361 
1 1 1    4   28   31 o   6.2801   1.1528   47.443   15.590   23.290   24.918   62.978   19.984   4.9565   1.8587   7.6036   1.3642 -2.647101 2.305634 
1 1 1    4   28   32 o   11.057   0.8608  129.662   18.849  124.389   28.322  133.854   25.254   10.808   1.3103   11.306   1.1168 -0.4983234 1.721677 
1 1 1    4   28   33 o   9.3113   1.0559  107.097   17.281   49.520   25.812  153.873   23.265   6.4540   1.8831   12.169   0.9559 -5.714602 2.111818 
1 1 1    4   28   34 o   11.703   0.7154  137.076   16.001  169.404   27.987  121.376   19.503   12.617   1.1091   10.790   0.9038 1.827465 1.430710 
1 1 1    4   28   35 o   7.4757   0.9375   57.689   12.764   75.966   23.625   50.154   15.169   8.1086   1.5124   6.8427   1.1084 1.265846 1.875095 
1 1 1    4   28   36 f   14.531   0.5517  218.799   16.011  229.999   23.433  208.991   21.929   14.874   0.7877   14.188   0.7728 0.6853666 1.103485 
1 1 1    4   28   37 o   5.3934   0.9621   35.117   10.584   26.110   15.899   42.285   14.184   4.6862   1.5000   6.1006   1.2053 -1.414483 1.924236 
1 1 1    4   28   38 o   4.7031   0.9387   27.307   10.339   10.418   16.119   39.114   13.477   3.5705   1.4480   5.8356   1.1949 -2.265079 1.877427 
1 1 1    4   29    0 o   33.299   0.5947  1116.69   34.359  1116.67   39.727  1116.76   68.449   33.357   0.5955   33.241   1.0296 0.1163597 1.189399 
1 1 1    4   29    1 o   14.145   0.4672  187.693   11.779  173.399   13.599  230.611   23.564   13.150   0.5171   15.140   0.7782 -1.989312 0.9343471 
1 1 1    4   29    2 o   17.105   0.4767  283.109   14.612  270.490   17.026  318.383   28.466   16.424   0.5183   17.786   0.8002 -1.361525 0.9534285 
1 1 1    4   29    3 o   6.9669   0.5818   48.508   7.3649   48.008   8.7279   49.744   13.725   6.9148   0.6311   7.0190   0.9777 -0.1041837 1.163679 
1 1 1    4   29    4 o   30.102   0.5648  909.938   30.301  907.449   35.531  916.575   58.024   30.071   0.5908   30.133   0.9628 -0.6268311E-01 1.129605 
1 1 1    4   29    5 o   17.758   0.4957  319.735   15.988  323.752   19.051  310.165   29.403   17.967   0.5302   17.548   0.8378 0.4187775 0.9914129 
1 1 1    4   29    6 o   5.7966   0.6042   32.675   6.8725   27.853   8.7489   40.446   11.106   5.2587   0.8318   6.3345   0.8766 -1.075766 1.208461 
1 1 1    4   29    7 o   23.007   0.5069  528.265   21.413  522.358   25.562  542.161   39.208   22.817   0.5602   23.197   0.8451 -0.3796864 1.013897 
1 1 1    4   29    8 o   13.799   0.4758  190.714   12.416  189.439   15.230  193.238   21.439   13.741   0.5542   13.857   0.7736 -0.1154737 0.9516387 
1 1 1    4   29    9 o   45.129   0.6955  2058.40   56.130  2058.86   66.019  2057.19  106.620   45.244   0.7296   45.014   1.1843 0.2300339 1.391002 
1 1 1    4   29   10 o   9.1245   0.5604   83.853   10.192   75.009   14.241   93.139   14.592   8.6285   0.8252   9.6205   0.7584 -0.9919596 1.120758 
1 1 1    4   29   11 o   10.170   0.5436  104.075   11.052  102.847   15.373  105.389   15.901   10.109   0.7603   10.232   0.7770 -0.1227160 1.087152 
1 1 1    4   29   12 o   3.1357   0.7291   7.8737   6.1264  -1.9169   9.0120   16.286   8.3536   2.3298   1.0187   3.9417   1.0433 -1.611928 1.458181 
1 1 1    4   29   13 o   31.409   0.6043  985.350   36.767  958.048   46.244  1032.26   60.619   30.853   0.7494   31.965   0.9482 -1.111465 1.208613 
1 1 1    4   29   14 o   16.214   0.5325  267.379   16.769  277.055   21.528  252.451   26.739   16.604   0.6483   15.823   0.8449 0.7812777 1.064973 
1 1 1    4   29   15 o   11.647   0.5598  135.335   12.795  130.115   16.428  143.386   20.400   11.371   0.7223   11.922   0.8555 -0.5509739 1.119674 
1 1 1    4   29   16 o   20.907   0.5633  435.714   23.026  418.460   29.344  463.368   37.149   20.390   0.7196   21.425   0.8670 -1.034794 1.126678 
1 1 1    4   29   17 o   13.196   0.5944  174.303   15.493  167.015   20.203  184.710   24.141   12.871   0.7848   13.520   0.8928 -0.6486483 1.188707 
1 1 1    4   29   18 o   9.3165   0.6625   87.905   12.293   77.976   17.217   98.230   17.557   8.7740   0.9812   9.8589   0.8904 -1.084898 1.324965 
1 1 1    4   29   19 f   12.559   0.6302  158.432   15.598  153.357   20.249  165.838   24.461   12.324   0.8215   12.795   0.9559 -0.4700937 1.260407 
1 1 1    4   29   20 o   3.5775   0.9007   11.192   8.5596   0.6003   14.614   16.724   10.561   3.1314   1.3324   4.0237   1.2123 -0.8922882 1.801345 
1 1 1    4   29   21 o   25.331   0.5111  647.256   25.877  638.766   37.102  655.297   36.109   25.165   0.7372   25.497   0.7081 -0.3320084 1.022172 
1 1 1    4   29   22 o   11.203   0.5870  131.676   12.658  100.645   19.048  156.220   16.940   9.9552   0.9567   12.450   0.6803 -2.494770 1.173912 
1 1 1    4   29   23 o   9.7830   0.6243   96.524   12.109  101.043   18.544   93.164   15.988   9.9741   0.9296   9.5919   0.8334 0.3821936 1.248501 
1 1 1    4   29   24 o   19.331   0.5129  380.357   19.674  334.611   28.306  423.110   27.365   18.183   0.7784   20.479   0.6681 -2.295862 1.025812 
1 1 1    4   29   25 o   11.868   0.5782  142.457   13.679  149.589   20.366  136.596   18.463   12.133   0.8393   11.604   0.7956 0.5295048 1.156437 
1 1 1    4   29   26 o   16.307   0.5332  273.800   17.105  226.188   24.829  316.807   23.598   14.912   0.8325   17.702   0.6665 -2.789938 1.066485 
1 1 1    4   29   27 o   18.647   0.5171  353.878   19.209  334.195   27.891  371.638   26.494   18.138   0.7689   19.156   0.6916 -1.017653 1.034121 
1 1 1    4   29   28 f   29.627   0.6818  910.698   37.789  926.667   46.225  878.523   65.613   30.173   0.7660   29.081   1.1281 1.091358 1.363600 
1 1 1    4   29   29 o   19.747   0.6363  393.501   23.889  379.077   29.297  422.115   41.265   19.290   0.7594   20.205   1.0211 -0.9156170 1.272575 
1 1 1    4   29   30 o   6.3180   1.1982   44.797   16.365   65.708   23.580   25.364   22.731   7.6517   1.5926   4.9843   1.7907 2.667360 2.396454 
1 1 1    4   29   31 o   6.5712   1.1862   49.331   15.339   51.143   24.826   48.213   19.509   6.6084   1.8203   6.5340   1.5213 0.7445478E-01 2.372324 
1 1 1    4   29   32 o   6.7448   1.1076   56.417   15.502   28.578   24.878   74.086   19.819   5.1468   1.8699   8.3428   1.1878 -3.196037 2.215260 
1 1 1    4   29   33 o   8.3458   0.9715   76.425   16.138   82.086   24.308   71.962   21.580   8.5973   1.4137   8.0944   1.3330 0.5028181 1.943072 
1 1 1    4   29   34 o   5.7308   1.0219   42.108   12.442   19.424   22.438   52.179   14.951   4.4706   1.7418   6.9910   1.0693 -2.520371 2.043814 
1 1 1    4   29   35 o   3.6468   0.9106   10.261   9.9039  -7.6165   14.753   24.927   13.362   2.6490   1.2172   4.6446   1.3548 -1.995560 1.821290 
1 1 1    4   29   36 o   3.7523   0.8342   10.871   9.6816 -17.8128   15.113   30.836   12.609   2.3348   1.1203   5.1697   1.2362 -2.834883 1.668303 
1 1 1    4   29   37 o   10.119   0.6393  110.093   12.823  105.809   19.188  113.551   17.238   9.8898   0.9701   10.349   0.8329 -0.4587889 1.278576 
1 1 1    4   30    0 o   6.2041   0.6804   38.378   6.7201   37.541   7.5546   41.552   14.709   6.1144   0.6178   6.2938   1.2125 -0.1794329 1.360834 
1 1 1    4   30    1 o   14.222   0.4854  196.284   12.044  189.369   13.848  217.751   24.399   13.742   0.5039   14.701   0.8298 -0.9590769 0.9708399 
1 1 1    4   30    2 o   3.0431   0.7802   5.9764   5.4324   3.8572   6.2211   12.781   11.147   2.3977   0.9218   3.6885   1.2591 -1.290853 1.560482 
1 1 1    4   30    3 o   12.799   0.5039  166.125   11.396  167.749   13.338  161.732   21.931   12.933   0.5157   12.665   0.8658 0.2675419 1.007708 
1 1 1    4   30    4 o   21.093   0.5112  447.644   19.259  447.862   22.629  447.073   36.681   21.129   0.5355   21.056   0.8710 0.7307053E-01 1.022460 
1 1 1    4   30    5 o   22.191   0.5141  495.613   20.507  495.980   24.194  494.677   38.647   22.234   0.5441   22.148   0.8725 0.8592415E-01 1.028191 
1 1 1    4   30    6 f   26.118   0.5430  694.858   25.381  705.497   29.977  667.917   47.702   26.514   0.5653   25.721   0.9273 0.7926941 1.086002 
1 1 1    4   30    7 o   9.1133   0.5475   88.418   9.1755   98.202   11.370   70.152   15.536   9.8914   0.5748   8.3352   0.9320 1.556207 1.094953 
1 1 1    4   30    8 o   34.024   0.5858  1151.02   36.143  1130.11   42.697  1203.87   67.888   33.540   0.6365   34.508   0.9836 -0.9679298 1.171618 
1 1 1    4   30    9 o   12.948   0.4831  167.147   11.907  164.040   14.670  173.145   20.385   12.784   0.5738   13.113   0.7773 -0.3293934 0.9661133 
1 1 1    4   30   10 o   25.418   0.5639  646.329   28.280  624.586   36.810  677.647   44.177   24.913   0.7388   25.923   0.8521 -1.009758 1.127762 
1 1 1    4   30   11 o   11.809   0.5319  139.760   12.494  120.407   17.108  161.874   18.288   10.934   0.7824   12.684   0.7209 -1.750561 1.063848 
1 1 1    4   30   12 o   23.443   0.5449  547.906   25.243  519.283   32.893  588.918   39.374   22.716   0.7240   24.171   0.8145 -1.454935 1.089772 
1 1 1    4   30   13 o   10.985   0.5171  120.957   11.277  117.247   14.970  125.826   17.148   10.795   0.6934   11.175   0.7672 -0.3803339 1.034103 
1 1 1    4   30   14 o   7.6399   0.6050   59.109   9.2007   61.079   12.553   56.822   13.525   7.7819   0.8065   7.4979   0.9019 0.2840233 1.209941 
1 1 1    4   30   15 o   26.597   0.6747  715.791   35.797  718.758   52.609  713.232   48.849   26.637   0.9875   26.557   0.9197 0.7999992E-01 1.349447 
1 1 1    4   30   16 o   19.970   0.5727  408.539   22.200  431.035   28.647  374.718   35.125   20.693   0.6922   19.247   0.9125 1.445871 1.145310 
1 1 1    4   30   17 o   16.412   0.5607  269.296   18.133  257.570   23.480  286.625   28.543   15.984   0.7345   16.840   0.8475 -0.8551025 1.121486 
1 1 1    4   30   18 o   11.766   0.6190  138.975   14.465  131.117   19.159  149.393   22.060   11.388   0.8412   12.145   0.9082 -0.7567730 1.237957 
1 1 1    4   30   19 o   10.146   0.5615  102.647   11.134  110.203   18.009   97.972   14.166   10.435   0.8629   9.8570   0.7186 0.5781412 1.122949 
1 1 1    4   30   20 o   20.244   0.6163  430.794   22.843  374.260   40.104  457.945   27.792   19.166   1.0462   21.322   0.6517 -2.155724 1.232602 
1 1 1    4   30   21 o   6.7824   0.7380   46.400   9.8372   49.648   15.631   44.270   12.659   6.9665   1.1219   6.5984   0.9592 0.3681216 1.476027 
1 1 1    4   30   22 o   9.3884   0.6620   96.027   11.549   64.516   17.841  118.755   15.152   7.9323   1.1246   10.845   0.6986 -2.912292 1.323904 
1 1 1    4   30   23 o   25.674   0.5138  669.329   26.286  616.305   37.644  719.783   36.721   24.662   0.7632   26.685   0.6880 -2.022856 1.027544 
1 1 1    4   30   24 o   6.1751   0.8737   37.999   10.452   54.762   16.982   27.777   13.261   7.2793   1.1664   5.0710   1.3011 2.208274 1.747414 
1 1 1    4   30   25 o   14.477   0.5377  213.579   15.466  204.755   22.940  220.933   20.941   14.188   0.8084   14.767   0.7091 -0.5786791 1.075345 
1 1 1    4   30   26 o   3.6037   0.9200   10.215   9.5555  -5.0858   15.487   19.620   12.142   2.9118   1.3011   4.2955   1.3012 -1.383666 1.840070 
1 1 1    4   30   27 o   10.129   0.6304  105.786   12.647  100.443   18.963  110.067   16.974   9.8777   0.9599   10.381   0.8176 -0.5032597 1.260854 
1 1 1    4   30   28 o   9.3571   0.6468   89.759   11.964   92.127   18.464   88.045   15.706   9.4446   0.9775   9.2697   0.8472 0.1749048 1.293549 
1 1 1    4   30   29 o   12.574   0.6872  164.942   16.676  168.609   21.154  158.921   27.102   12.821   0.8250   12.327   1.0993 0.4933958 1.374416 
1 1 1    4   30   30 o   17.889   0.7623  336.431   27.151  328.140   40.019  343.504   36.958   17.640   1.1343   18.139   1.0188 -0.4992504 1.524671 
1 1 1    4   30   31 o   8.7203   1.0580   86.308   17.726   68.877   25.116  103.608   25.022   7.6566   1.6858   9.7840   1.2787 -2.127414 2.115909 
1 1 1    4   30   32 o   13.446   0.7646  193.721   20.428  183.077   30.065  202.849   27.843   13.045   1.1524   13.848   1.0053 -0.8035622 1.529260 
1 1 1    4   30   33 o   6.1207   1.1397   46.208   14.520   33.641   22.044   55.837   19.296   5.2892   1.7708   6.9522   1.4354 -1.662997 2.279458 
1 1 1    4   30   34 o   9.7336   0.8812  103.896   17.048  120.285   25.704   91.026   22.778   10.421   1.2333   9.0466   1.2589 1.373965 1.762401 
1 1 1    4   30   35 o   8.5956   0.7031   79.172   12.053   87.318   17.776   72.242   16.398   9.0073   0.9868   8.1839   1.0018 0.8233156 1.406195 
1 1 1    4   30   36 o   6.0322   0.8735   46.292   10.374   22.905   15.936   63.491   13.665   4.3650   1.5049   7.6994   0.8874 -3.334418 1.747065 
1 1 1    4   31    0 o   11.151   0.5612  132.021   10.182  137.461   11.584  113.544   21.349   11.708   0.4947   10.594   1.0076 1.113935 1.122486 
1 1 1    4   31    1 o   6.7602   0.6933   49.487   7.4149   51.634   8.4657   42.414   15.367   7.1713   0.5903   6.3492   1.2546 0.8221102 1.386518 
1 1 1    4   31    2 o   9.1579   0.5571   85.997   8.7365   87.497   10.082   81.480   17.502   9.3383   0.5398   8.9775   0.9748 0.3607416 1.114269 
1 1 1    4   31    3 o   8.7777   0.6206   87.224   8.9202   96.702   10.395   60.745   17.374   9.8178   0.5294   7.7376   1.1227 2.080202 1.241270 
1 1 1    4   31    4 o   13.630   0.5109  190.053   12.347  193.892   14.519  180.025   23.464   13.903   0.5222   13.358   0.8783 0.5449514 1.021812 
1 1 1    4   31    5 o   18.511   0.5077  348.129   16.808  352.470   19.826  337.038   31.689   18.744   0.5289   18.278   0.8669 0.4651356 1.015451 
1 1 1    4   31    6 o   14.376   0.5344  221.544   13.527  239.775   16.141  178.526   24.793   15.460   0.5220   13.293   0.9326 2.166683 1.068734 
1 1 1    4   31    7 o   10.066   0.5358  106.896   9.8673  115.615   12.062   89.259   17.156   10.732   0.5620   9.4006   0.9125 1.331396 1.071654 
1 1 1    4   31    8 o   11.592   0.5803  134.935   13.454  134.935   13.454   0.0000   0.0000   11.592   0.5803  ?   ?       ?      ? 
1 1 1    4   31    9 o   12.434   0.5700  155.256   14.175  155.256   14.175   0.0000   0.0000   12.434   0.5700  ?   ?       ?      ? 
1 1 1    4   31   10 f   22.932   0.6472  516.821   29.249  628.302   46.374  443.178   37.692   24.924   0.9303   20.940   0.9000 3.983891 1.294380 
1 1 1    4   31   11 o   22.498   0.6632  510.361   29.176  520.265   46.614  503.982   37.410   22.651   1.0290   22.346   0.8371 0.3048420 1.326452 
1 1 1    4   31   12 o   23.040   0.6529  527.429   29.561  586.861   47.286  489.300   37.875   24.069   0.9823   22.011   0.8604 2.058626 1.305802 
1 1 1    4   31   13 o   16.790   0.6051  278.883   20.059  322.571   31.618  249.455   25.950   17.862   0.8851   15.719   0.8254 2.143075 1.210245 
1 1 1    4   31   14 o   3.7782   0.8828   14.947   7.8088  -1.4620   17.353   19.114   8.7441   3.3022   1.4290   4.2543   1.0371 -0.9520919 1.765682 
1 1 1    4   31   15 o   18.341   0.5399  339.789   19.604  342.006   25.993  336.863   29.854   18.422   0.7055   18.259   0.8175 0.1631107 1.079826 
1 1 1    4   31   16 o   13.098   0.5907  177.896   15.061  211.517   20.575  139.075   22.108   14.485   0.7102   11.710   0.9440 2.775453 1.181312 
1 1 1    4   31   17 o   4.5663   0.8247   23.430   7.4234   14.385   14.180   26.845   8.7128   3.9822   1.4160   5.1504   0.8458 -1.168242 1.649407 
1 1 1    4   31   18 o   4.8582   0.8422   26.180   8.0075   18.453   14.362   29.665   9.6459   4.3077   1.4289   5.4086   0.8917 -1.100879 1.684354 
1 1 1    4   31   19 o   19.064   0.4925  371.243   18.527  329.919   27.531  405.447   25.047   18.065   0.7620   20.062   0.6242 -1.996979 0.9850167 
1 1 1    4   31   20 o   15.891   0.4998  257.497   15.633  240.405   23.881  270.313   20.680   15.409   0.7749   16.373   0.6315 -0.9643993 0.9996511 
1 1 1    4   31   21 o   13.925   0.5154  197.834   14.164  185.370   21.450  207.472   18.862   13.517   0.7935   14.332   0.6580 -0.8153296 1.030803 
1 1 1    4   31   22 o   10.475   0.5755  110.270   11.932  119.998   18.520  103.365   15.603   10.857   0.8529   10.093   0.7730 0.7645550 1.151049 
1 1 1    4   31   23 o   21.643   0.5029  473.961   21.749  491.865   31.563  457.775   30.011   22.030   0.7164   21.257   0.7059 0.7730389 1.005743 
1 1 1    4   31   24 o   8.1478   0.6833   68.075   10.921   68.881   17.240   67.535   14.114   8.1671   1.0554   8.1286   0.8682 0.3851509E-01 1.366623 
1 1 1    4   31   25 o   9.7981   0.6179  100.372   11.788   87.207   18.117  110.037   15.524   9.1980   0.9848   10.398   0.7465 -1.200340 1.235751 
1 1 1    4   31   26 o   10.317   0.6012  109.963   12.233  102.557   18.532  115.682   16.284   9.9831   0.9282   10.651   0.7644 -0.6680517 1.202459 
1 1 1    4   31   27 f   5.5555   0.8730   36.706   10.013   15.338   15.692   51.382   13.005   4.0524   1.4831   7.0586   0.9212 -3.006231 1.745958 
1 1 1    4   31   28 f   3.2028   0.8849  -0.1115   9.0692   18.604   14.650 -11.7411   11.548   4.2333   1.4434   2.1723   1.0240 2.060980 1.769764 
1 1 1    4   31   29 o   12.415   0.8546  167.224   20.780  135.816   30.171  195.570   28.663   11.191   1.3480   13.639   1.0508 -2.448077 1.709186 
1 1 1    4   31   30 o   3.0906   0.9591  -1.5505   11.681 -17.7320   20.515   6.2119   14.209   2.8875   1.3623   3.2938   1.3505 -0.4063034 1.918200 
1 1 1    4   31   31 o   2.9353   0.9525  -8.8033   11.886  -1.9608   20.607 -12.2147   14.550   3.3929   1.5095   2.4777   1.1621 0.9152739 1.905027 
1 1 1    4   31   32 o   6.4006   1.1101   47.043   14.458   70.378   22.391   30.356   18.934   7.7562   1.4976   5.0451   1.6391 2.711179 2.220289 
1 1 1    4   31   33 o   3.0372   0.9669  -5.3596   12.140   4.5615   19.360 -11.7893   15.585   3.5073   1.5136   2.5672   1.2037 0.9401443 1.933843 
1 1 1    4   31   34 o   7.5339   0.8860   64.380   12.890   62.804   16.936   66.549   19.873   7.5426   1.1227   7.5253   1.3709 0.1724482E-01 1.771966 
1 1 1    4   31   35 o   8.1404   0.7789   76.730   11.712   55.885   17.364   94.132   15.865   6.8819   1.3094   9.3989   0.8440 -2.516984 1.557831 
1 1 1    4   32    0 o   21.470   0.5270  462.678   19.405  461.143   22.291  467.483   39.433   21.436   0.5199   21.504   0.9169 -0.6732178E-01 1.054040 
1 1 1    4   32    1 o   17.882   0.5369  333.416   16.224  344.008   18.687  300.991   32.696   18.517   0.5046   17.248   0.9478 1.268559 1.073773 
1 1 1    4   32    2 o   18.234   0.5005  324.971   16.033  314.892   18.523  355.080   32.015   17.713   0.5228   18.754   0.8535 -1.040644 1.000948 
1 1 1    4   32    3 o   7.6907   0.5824   58.290   7.8980   56.795   9.1549   62.639   15.618   7.5179   0.6089   7.8635   0.9931 -0.3455629 1.164881 
1 1 1    4   32    4 o   5.1928   0.7148   26.279   6.6314   23.450   7.8313   33.449   12.466   4.7487   0.8561   5.6368   1.1448 -0.8880711 1.429508 
1 1 1    4   32    5 o   21.263   0.5310  461.449   19.943  468.475   23.371  442.634   38.245   21.602   0.5409   20.923   0.9139 0.6791515 1.062028 
1 1 1    4   32    6 o   17.116   0.5132  300.906   15.651  308.414   18.484  281.888   29.419   17.529   0.5272   16.703   0.8806 0.8258171 1.026396 
1 1 1    4   32    7 o   28.845   0.5788  849.864   29.562  862.217   34.693  817.116   56.488   29.294   0.5921   28.396   0.9946 0.8979206 1.157542 
1 1 1    4   32    8 o   21.078   0.5668  462.328   22.709  501.216   28.767  398.013   36.995   22.324   0.6443   19.831   0.9327 2.492516 1.133647 
1 1 1    4   32    9 o   11.833   0.7231  141.078   17.112  141.078   17.112   0.0000   0.0000   11.833   0.7231  ?   ?       ?      ? 
1 1 1    4   32   10 o   14.397   1.0802  210.907   31.101  210.907   31.101   0.0000   0.0000   14.397   1.0802  ?   ?       ?      ? 
1 1 1    4   32   11 o   15.643   1.0649  249.011   33.318  249.011   33.318   0.0000   0.0000   15.643   1.0649  ?   ?       ?      ? 
1 1 1    4   32   12 o   19.177   0.9241  372.708   35.442  372.708   35.442   0.0000   0.0000   19.177   0.9241  ?   ?       ?      ? 
1 1 1    4   32   13 o   7.1455   0.8545   56.907   10.314   45.325   19.383   61.481   12.181   6.4884   1.5203   7.8026   0.7806 -1.314143 1.708950 
1 1 1    4   32   14 o   3.4542   0.9162   4.3739   7.3125   20.271   16.576   0.5325   8.1482   4.5432   1.5354   2.3653   1.0001 2.177858 1.832436 
1 1 1    4   32   15 o   15.357   0.7223  238.010   22.186  238.010   22.186   0.0000   0.0000   15.357   0.7223  ?   ?       ?      ? 
1 1 1    4   32   16 o   17.264   0.6103  310.901   20.056  335.209   25.407  270.703   32.672   18.227   0.6970   16.302   1.0021 1.924807 1.220615 
1 1 1    4   32   17 o   17.319   0.4745  303.435   16.212  297.665   24.948  307.652   21.328   17.163   0.7268   17.475   0.6102 -0.3125191 0.9490400 
1 1 1    4   32   18 o   11.912   0.5223  145.928   11.961  134.627   19.409  152.847   15.188   11.512   0.8430   12.311   0.6168 -0.7988853 1.044559 
1 1 1    4   32   19 o   5.4941   0.8256   33.041   8.2645   28.238   15.046   35.116   9.8900   5.1118   1.4206   5.8764   0.8415 -0.7645822 1.651152 
1 1 1    4   32   20 o   4.7831   0.8335   26.838   8.1749   12.660   14.594   33.321   9.8685   3.8473   1.4264   5.7189   0.8628 -1.871569 1.667082 
1 1 1    4   32   21 o   6.4142   0.7979   45.967   8.9018   36.959   16.129   49.913   10.675   5.8178   1.4025   7.0106   0.7613 -1.192774 1.595864 
1 1 1    4   32   22 o   13.705   0.5144  190.756   13.955  191.013   21.305  190.563   18.469   13.698   0.7777   13.712   0.6735 -0.1426220E-01 1.028758 
1 1 1    4   32   23 f   21.509   0.4997  472.583   21.364  437.720   31.197  503.367   29.316   20.736   0.7523   22.283   0.6578 -1.547085 0.9993111 
1 1 1    4   32   24 o   6.9189   0.7940   52.106   10.081   45.557   16.694   55.866   12.648   6.4541   1.3373   7.3836   0.8565 -0.9295597 1.588036 
1 1 1    4   32   25 o   17.042   0.5059  297.932   17.106  274.074   25.162  318.435   23.326   16.379   0.7681   17.705   0.6588 -1.325399 1.011891 
1 1 1    4   32   26 f   8.5798   0.6474   76.032   10.904   76.417   17.138   75.770   14.135   8.5711   0.9997   8.5884   0.8229 -0.1730061E-01 1.294847 
1 1 1    4   32   27 o   4.2192   0.9294   19.828   9.1008   10.367   14.928   25.425   11.481   3.6391   1.4199   4.7992   1.1995 -1.160094 1.858721 
1 1 1    4   32   28 o   5.3476   0.9224   31.767   9.6203   35.323   15.295   29.440   12.375   5.5644   1.3809   5.1308   1.2232 0.4336157 1.844723 
1 1 1    4   32   29 o   4.4276   1.1075   19.508   10.743   25.288   22.769   17.853   12.184   4.8142   1.7824   4.0410   1.3150 0.7731867 2.214942 
1 1 1    4   32   30 o   5.1568   1.2223   31.825   14.968   27.334   22.371   35.466   20.140   4.8933   1.7739   5.4202   1.6821 -0.5268817 2.444628 
1 1 1    4   32   31 o   3.8717   1.1042   10.728   13.240   20.791   20.465   3.4840   17.363   4.4071   1.6773   3.3364   1.4366 1.070729 2.208421 
1 1 1    4   32   32 o   7.7046   1.0447   68.488   15.654   87.488   24.143   54.705   20.563   8.7260   1.3834   6.6833   1.5658 2.042643 2.089370 
1 1 1    4   32   33 o   3.8616   1.0988   12.101   12.684   22.747   21.061   6.0423   15.888   4.4231   1.6971   3.3001   1.3960 1.123010 2.197526 
1 1 1    4   33    0 o   15.555   0.5489  254.458   14.061  263.087   16.038  225.790   29.233   16.190   0.4953   14.920   0.9797 1.270208 1.097741 
1 1 1    4   33    1 o   4.3428   0.7655   23.269   6.5126   27.896   7.3612   6.6012   13.972   5.2625   0.6994   3.4231   1.3619 1.839376 1.530979 
1 1 1    4   33    2 o   9.3371   0.5720   87.824   9.2091   87.614   10.611   88.467   18.540   9.3376   0.5682   9.3367   0.9929 0.8926392E-03 1.143950 
1 1 1    4   33    3 o   6.3581   0.6415   38.587   7.1809   36.212   8.2562   45.965   14.551   5.9961   0.6885   6.7201   1.0827 -0.7240362 1.283024 
1 1 1    4   33    4 o   11.997   0.5276  147.491   11.093  150.116   12.956  140.276   21.476   12.226   0.5298   11.769   0.9124 0.4571180 1.055108 
1 1 1    4   33    5 f   9.9199   0.5717  104.470   9.9148  110.695   11.705   88.661   18.654   10.496   0.5576   9.3440   0.9982 1.151859 1.143366 
1 1 1    4   33    6 o   17.739   0.5318  327.713   16.541  339.851   19.426  295.714   31.542   18.395   0.5280   17.083   0.9232 1.312138 1.063532 
1 1 1    4   33    7 o   12.964   0.6039  184.332   14.310  221.373   18.249  125.180   23.061   14.834   0.6151   11.094   1.0393 3.740212 1.207711 
1 1 1    4   33    8 o   7.6951   0.6284   60.355   9.6059   65.453   13.251   54.709   13.945   8.0466   0.8234   7.3436   0.9495 0.7030354 1.256774 
1 1 1    4   33    9 o   23.998   0.6827  580.350   32.765  580.350   32.765   0.0000   0.0000   23.998   0.6827  ?   ?       ?      ? 
1 1 1    4   33   10 o   13.898   1.0904  197.055   30.307  197.055   30.307   0.0000   0.0000   13.898   1.0904  ?   ?       ?      ? 
1 1 1    4   33   11 o   5.1465   1.7174   26.779   20.735   26.779   20.735   0.0000   0.0000   5.1465   1.7174  ?   ?       ?      ? 
1 1 1    4   33   12 o   5.8639   1.5005   37.122   17.670   37.122   17.670   0.0000   0.0000   5.8639   1.5005  ?   ?       ?      ? 
1 1 1    4   33   13 o   18.738   0.9416  357.053   35.287  357.053   35.287   0.0000   0.0000   18.738   0.9416  ?   ?       ?      ? 
1 1 1    4   33   14 o   13.262   1.0022  179.504   26.583  179.504   26.583   0.0000   0.0000   13.262   1.0022  ?   ?       ?      ? 
1 1 1    4   33   15 o   7.9196   0.9769   64.057   15.473   64.057   15.473   0.0000   0.0000   7.9196   0.9769  ?   ?       ?      ? 
1 1 1    4   33   16 o   13.428   0.4760  176.736   12.448  206.320   20.602  159.727   15.622   14.276   0.7216   12.581   0.6209 1.694952 0.9519147 
1 1 1    4   33   17 o   12.527   0.4892  155.272   11.868  172.730   19.808  145.495   14.823   13.049   0.7590   12.005   0.6174 1.044051 0.9783539 
1 1 1    4   33   18 o   10.713   0.5285  117.510   10.723  113.028   18.194  119.896   13.274   10.529   0.8640   10.897   0.6091 -0.3677816 1.057085 
1 1 1    4   33   19 o   13.997   0.4873  196.038   13.416  212.053   21.298  185.503   17.274   14.452   0.7369   13.542   0.6378 0.9092703 0.9745376 
1 1 1    4   33   20 o   13.151   0.5103  178.011   13.026  165.482   20.689  186.239   16.766   12.735   0.8123   13.567   0.6179 -0.8322439 1.020581 
1 1 1    4   33   21 o   8.5240   0.6023   72.520   9.9121   81.361   16.687   67.700   12.322   8.8947   0.9380   8.1532   0.7556 0.7414570 1.204504 
1 1 1    4   33   22 o   14.060   0.5025  202.255   13.855  194.891   21.613  207.392   18.051   13.816   0.7822   14.304   0.6310 -0.4875574 1.004949 
1 1 1    4   33   23 o   7.6128   0.6641   61.993   9.5087   52.624   15.700   67.420   11.949   7.0954   1.1064   8.1302   0.7349 -1.034766 1.328197 
1 1 1    4   33   24 o   12.307   0.5338  157.691   12.836  139.163   19.648  171.484   16.953   11.630   0.8447   12.984   0.6529 -1.353639 1.067600 
1 1 1    4   33   25 o   5.7417   0.8440   36.683   9.1401   32.149   15.280   39.209   11.406   5.3394   1.4100   6.1440   0.9282 -0.8046703 1.688075 
1 1 1    4   33   26 o   7.3585   0.6982   57.017   10.005   56.500   16.009   57.349   12.815   7.2885   1.0982   7.4286   0.8626 -0.1400962 1.396464 
1 1 1    4   33   27 o   6.3273   0.8230   45.958   9.6732   35.419   15.482   52.706   12.389   5.5478   1.3963   7.1068   0.8717 -1.558934 1.646067 
1 1 1    4   33   28 o   6.5819   0.9745   44.194   11.076   62.739   22.565   38.308   12.713   7.2740   1.5950   5.8897   1.1202 1.384306 1.949098 
1 1 1    4   33   29 o   7.8991   0.9245   69.948   12.149   71.007   24.300   69.595   14.028   7.6596   1.6360   8.1385   0.8618 -0.4788837 1.849092 
1 1 1    4   33   30 o   6.8064   1.0072   60.985   11.852   40.291   23.428   68.103   13.740   5.5809   1.8238   8.0319   0.8554 -2.451014 2.014412 
1 1 1    4   33   31 o   4.5440   1.1484   21.598   14.088   39.650   21.179   7.2712   18.867   5.5267   1.7266   3.5613   1.5146 1.965331 2.296757 
1 1 1    4   33   32 o   3.9815   1.1287   15.899   13.673   15.699   19.664   16.087   19.025   3.9823   1.6049   3.9808   1.5875 0.1490831E-02 2.257346 
1 1 1    4   34    0 o   2.3838   0.7350   0.5778   4.9267   1.1420   5.3249  -2.7774   12.985   1.9914   0.8227   2.7763   1.2181 -0.7848842 1.469946 
1 1 1    4   34    1 f   26.615   0.5585  705.111   25.720  694.617   29.596  737.489   51.986   26.285   0.5630   26.945   0.9647 -0.6598148 1.116940 
1 1 1    4   34    2 o   35.261   0.6346  1254.88   38.745  1249.34   44.721  1271.54   77.586   35.225   0.6348   35.296   1.0991 -0.7125473E-01 1.269218 
1 1 1    4   34    3 o   20.223   0.5697  436.780   19.377  459.382   22.410  369.803   38.576   21.383   0.5240   19.063   1.0118 2.319983 1.139457 
1 1 1    4   34    4 o   20.485   0.5214  415.001   18.766  405.884   21.729  441.757   37.224   20.095   0.5406   20.874   0.8916 -0.7783279 1.042749 
1 1 1    4   34    5 o   3.4348   0.7806   12.193   6.0661   14.599   7.2194   6.4129   11.188   3.7213   0.9627   3.1482   1.2290 0.5731440 1.561163 
1 1 1    4   34    6 o   31.447   0.7242  998.252   45.550  998.252   45.550   0.0000   0.0000   31.447   0.7242  ?   ?       ?      ? 
1 1 1    4   34    7 o   32.151   0.6904  1111.31   40.565  1225.54   49.948  889.995   69.527   34.843   0.7167   29.458   1.1801 5.385550 1.380726 
1 1 1    4   34    8 f   14.051   0.6752  199.147   18.975  199.147   18.975   0.0000   0.0000   14.051   0.6752  ?   ?       ?      ? 
1 1 1    4   34    9 o   22.187   1.0402  502.783   46.159  502.783   46.159   0.0000   0.0000   22.187   1.0402  ?   ?       ?      ? 
1 1 1    4   34   10 f   25.435   1.0605  662.241   53.949  662.241   53.949   0.0000   0.0000   25.435   1.0605  ?   ?       ?      ? 
1 1 1    4   34   11 o   28.781   1.0941  850.469   62.976  850.469   62.976   0.0000   0.0000   28.781   1.0941  ?   ?       ?      ? 
1 1 1    4   34   12 o   16.373   0.9227  273.418   30.214  273.418   30.214   0.0000   0.0000   16.373   0.9227  ?   ?       ?      ? 
1 1 1    4   34   13 o   6.5963   1.4219   47.221   18.206   47.221   18.206   0.0000   0.0000   6.5963   1.4219  ?   ?       ?      ? 
1 1 1    4   34   14 o   23.520   0.9542  565.918   44.886  565.918   44.886   0.0000   0.0000   23.520   0.9542  ?   ?       ?      ? 
1 1 1    4   34   15 o   21.124   0.7046  452.059   29.767  452.059   29.767   0.0000   0.0000   21.124   0.7046  ?   ?       ?      ? 
1 1 1    4   34   16 o   8.2254   0.9546   69.396   15.703   69.396   15.703   0.0000   0.0000   8.2254   0.9546  ?   ?       ?      ? 
1 1 1    4   34   17 o   7.4102   1.0440   56.738   15.472   56.738   15.472   0.0000   0.0000   7.4102   1.0440  ?   ?       ?      ? 
1 1 1    4   34   18 o   4.7713   0.8752   22.616   8.1063   32.883   14.192   17.644   9.8760   5.4828   1.3118   4.0597   1.1590 1.423119 1.750455 
1 1 1    4   34   19 o   4.5567   0.8125   23.025   6.7147   18.259   14.313   24.370   7.6034   4.2259   1.4268   4.8876   0.7778 -0.6617179 1.625043 
1 1 1    4   34   20 f   9.4994   0.5414   85.944   9.8903  116.579   17.111   70.575   12.120   10.676   0.8014   8.3229   0.7281 2.353138 1.082762 
1 1 1    4   34   21 o   10.584   0.5480  117.707   10.944  104.313   18.237  125.244   13.681   10.057   0.9067   11.111   0.6156 -1.054383 1.095952 
1 1 1    4   34   22 o   10.684   0.5433  118.032   11.174  112.633   18.235  121.279   14.140   10.449   0.8726   10.918   0.6475 -0.4690151 1.086594 
1 1 1    4   34   23 o   13.208   0.5065  175.534   13.193  196.626   20.846  161.443   17.039   13.843   0.7530   12.574   0.6776 1.268991 1.012937 
1 1 1    4   34   24 o   8.9271   0.6112   86.845   10.140   70.263   16.834   96.288   12.703   8.1525   1.0324   9.7018   0.6547 -1.549232 1.222500 
1 1 1    4   34   25 o   10.032   0.5653  104.086   11.132  105.626   17.536  103.047   14.407   10.060   0.8716   10.003   0.7201 0.5704117E-01 1.130563 
1 1 1    4   34   26 o   6.5566   0.7570   45.810   9.3311   49.233   15.576   43.893   11.654   6.6452   1.2168   6.4680   0.9009 0.1771870 1.514022 
1 1 1    4   34   27 o   5.1041   0.8988   29.712   8.8691   30.176   14.928   29.459   11.026   5.0708   1.4171   5.1373   1.1059 -0.6647110E-01 1.797517 
1 1 1    4   34   28 o   3.7656   0.9016   16.322   9.1167 -10.1819   20.232   23.074   10.212   3.0239   1.4022   4.5074   1.1339 -1.483488 1.803295 
1 1 1    4   34   29 o   4.4522   1.0551   17.089   9.7789   40.175   20.859   10.586   11.071   5.5935   1.7079   3.3108   1.2395 2.282732 2.110267 
1 1 1    4   34   30 o   9.2385   0.9253  106.626   13.458   82.158   26.239  115.362   15.678   8.0006   1.6926   10.476   0.7482 -2.475802 1.850651 
1 1 1    4   35    0 o   17.354   0.5410  305.984   15.747  306.961   17.946  302.712   32.832   17.472   0.5136   17.236   0.9524 0.2364998 1.082070 
1 1 1    4   35    1 o   9.0000   0.5766   76.530   8.7960   72.002   9.9315   93.004   18.944   8.4547   0.5873   9.5452   0.9923 -1.090489 1.153108 
1 1 1    4   35    2 o   14.973   0.5477  231.609   13.852  235.788   15.897  218.430   28.233   15.311   0.5191   14.635   0.9646 0.6766644 1.095404 
1 1 1    4   35    3 o   17.898   0.5533  334.379   16.825  343.876   19.414  305.733   33.717   18.489   0.5250   17.308   0.9741 1.181013 1.106547 
1 1 1    4   35    4 o   29.545   0.6244  917.584   31.401  947.024   36.313  830.314   62.520   30.655   0.5923   28.436   1.0993 2.218523 1.248720 
1 1 1    4   35    5 o   16.294   0.5286  269.132   15.021  269.415   17.423  268.314   29.643   16.361   0.5324   16.227   0.9134 0.1340504 1.057230 
1 1 1    4   35    6 o   13.210   0.5968  187.925   14.486  209.918   17.994  147.416   24.421   14.423   0.6238   11.998   1.0177 2.425709 1.193698 
1 1 1    4   35    7 o   20.997   0.6636  445.513   27.869  445.513   27.869   0.0000   0.0000   20.997   0.6636  ?   ?       ?      ? 
1 1 1    4   35    8 o   5.5659   1.0880   32.889   11.677   32.889   11.677   0.0000   0.0000   5.5659   1.0880  ?   ?       ?      ? 
1 1 1    4   35    9 o   17.595   1.0406  317.984   36.621  317.984   36.621   0.0000   0.0000   17.595   1.0406  ?   ?       ?      ? 
1 1 1    4   35   10 o   19.631   1.0457  396.169   41.057  396.169   41.057   0.0000   0.0000   19.631   1.0457  ?   ?       ?      ? 
1 1 1    4   35   11 o   2.3708   1.1438 -24.0129   16.254 -24.0129   16.254   0.0000   0.0000   2.3708   1.1438  ?   ?       ?      ? 
1 1 1    4   35   12 o   5.5165   1.4961   33.420   16.923   33.420   16.923   0.0000   0.0000   5.5165   1.4961  ?   ?       ?      ? 
1 1 1    4   35   13 o   17.055   0.9379  298.469   31.991  298.469   31.991   0.0000   0.0000   17.055   0.9379  ?   ?       ?      ? 
1 1 1    4   35   14 f   15.965   0.7028  258.809   22.441  258.809   22.441   0.0000   0.0000   15.965   0.7028  ?   ?       ?      ? 
1 1 1    4   35   15 o   10.914   0.7938  121.523   17.328  121.523   17.328   0.0000   0.0000   10.914   0.7938  ?   ?       ?      ? 
1 1 1    4   35   16 o   2.6036   1.1541  -3.1504   11.939  -3.1504   11.939   0.0000   0.0000   2.6036   1.1541  ?   ?       ?      ? 
1 1 1    4   35   17 f   12.465   0.7724  158.654   19.257  158.654   19.257   0.0000   0.0000   12.465   0.7724  ?   ?       ?      ? 
1 1 1    4   35   18 o   11.145   0.8086  127.261   18.024  127.261   18.024   0.0000   0.0000   11.145   0.8086  ?   ?       ?      ? 
1 1 1    4   35   19 o   17.599   0.7228  316.246   25.441  316.246   25.441   0.0000   0.0000   17.599   0.7228  ?   ?       ?      ? 
1 1 1    4   35   20 o   12.675   0.4794  158.653   11.817  186.128   19.654  143.095   14.789   13.488   0.7286   11.862   0.6234 1.625491 0.9588821 
1 1 1    4   35   21 o   10.898   0.6117  123.164   13.305  123.575   18.256  122.699   19.430   10.931   0.8351   10.866   0.8941 0.6510162E-01 1.223446 
1 1 1    4   35   22 o   8.2890   0.6169   76.081   9.1961   59.959   16.029   83.992   11.228   7.5093   1.0672   9.0686   0.6190 -1.559311 1.233782 
1 1 1    4   35   23 o   6.8134   0.7721   58.057   8.6081   33.781   15.398   69.094   10.382   5.4092   1.4092   8.2177   0.6317 -2.808549 1.544284 
1 1 1    4   35   24 o   5.2385   0.8256   30.883   7.9880   28.347   14.593   31.968   9.5450   4.9481   1.4076   5.5288   0.8632 -0.5807228 1.651182 
1 1 1    4   35   25 o   4.3361   0.8480   22.505   7.3767   15.532   14.323   25.023   8.6059   3.8796   1.4174   4.7926   0.9314 -0.9130373 1.696000 
1 1 1    4   35   26 o   7.4987   0.6639   60.141   9.4946   59.250   15.893   60.636   11.840   7.3819   1.0765   7.6155   0.7773 -0.2335930 1.327825 
1 1 1    4   35   27 o   3.4591   0.8901   12.363   7.7931   9.1254   13.940   13.835   9.3991   3.3763   1.3545   3.5419   1.1551 -0.1655586 1.780158 
1 1 1    4   35   28 o   6.7574   0.9826   53.115   10.779   56.532   23.559   52.211   12.122   6.5232   1.7635   6.9916   0.8669 -0.4683771 1.965111 
1 1 1    4   36    0 o   9.2439   0.6144   82.735   10.240   77.455   11.943   97.395   19.900   8.7486   0.6826   9.7391   1.0217 -0.9904957 1.228700 
1 1 1    4   36    1 o   5.3314   0.8138   34.771   6.9882   38.138   7.7910   20.911   15.806   6.1439   0.6341   4.5189   1.4991 1.624940 1.627628 
1 1 1    4   36    2 o   10.657   0.6450  130.944   10.703  142.714   12.204   91.731   22.275   11.906   0.5125   9.4082   1.1838 2.497595 1.289987 
1 1 1    4   36    3 o   17.842   0.5478  327.173   16.688  330.884   19.213  315.777   33.673   18.124   0.5301   17.560   0.9588 0.5635700 1.095544 
1 1 1    4   36    4 o   3.7723   0.8241   14.176   6.3238   13.537   7.4175   15.877   12.100   3.5792   0.9984   3.9654   1.3114 -0.3862062 1.648225 
1 1 1    4   36    5 o   6.0543   0.8100   43.430   8.9533   54.899   11.321   24.282   14.629   7.3506   0.7701   4.7580   1.4253 2.592634 1.620021 
1 1 1    4   36    6 o   18.821   0.6398  358.249   24.084  358.249   24.084   0.0000   0.0000   18.821   0.6398  ?   ?       ?      ? 
1 1 1    4   36    7 o   19.009   0.6500  365.747   24.711  365.747   24.711   0.0000   0.0000   19.009   0.6500  ?   ?       ?      ? 
1 1 1    4   36    8 o   10.767   0.7129  117.690   15.350  117.690   15.350   0.0000   0.0000   10.767   0.7129  ?   ?       ?      ? 
1 1 1    4   36    9 o   8.3344   1.3379   73.309   22.301   73.309   22.301   0.0000   0.0000   8.3344   1.3379  ?   ?       ?      ? 
1 1 1    4   36   10 o   17.470   1.0522  315.907   36.762  315.907   36.762   0.0000   0.0000   17.470   1.0522  ?   ?       ?      ? 
1 1 1    4   36   11 o   5.7795   1.6632   37.433   20.261   37.433   20.261   0.0000   0.0000   5.7795   1.6632  ?   ?       ?      ? 
1 1 1    4   36   12 o   8.0328   1.1328   67.287   18.200   67.287   18.200   0.0000   0.0000   8.0328   1.1328  ?   ?       ?      ? 
1 1 1    4   36   13 o   8.7437   1.1890   80.210   20.793   80.210   20.793   0.0000   0.0000   8.7437   1.1890  ?   ?       ?      ? 
1 1 1    4   36   14 o   6.8624   1.0242   48.891   14.057   48.891   14.057   0.0000   0.0000   6.8624   1.0242  ?   ?       ?      ? 
1 1 1    4   36   15 o   10.146   0.8231  105.615   16.702  105.615   16.702   0.0000   0.0000   10.146   0.8231  ?   ?       ?      ? 
1 1 1    4   36   16 o   5.4838   1.2567   33.138   13.488   33.138   13.488   0.0000   0.0000   5.4838   1.2567  ?   ?       ?      ? 
1 1 1    4   36   17 o   13.709   0.7412  192.437   20.321  192.437   20.321   0.0000   0.0000   13.709   0.7412  ?   ?       ?      ? 
1 1 1    4   36   18 o   9.8135   0.8401   99.579   16.488   99.579   16.488   0.0000   0.0000   9.8135   0.8401  ?   ?       ?      ? 
1 1 1    4   36   19 o   6.8159   1.0867   49.435   14.814   49.435   14.814   0.0000   0.0000   6.8159   1.0867  ?   ?       ?      ? 
1 1 1    4   36   20 o   7.1543   1.0536   54.436   15.076   54.436   15.076   0.0000   0.0000   7.1543   1.0536  ?   ?       ?      ? 
1 1 1    4   36   21 o   7.1277   0.7474   52.318   9.8857   81.182   15.684   33.291   12.734   8.8048   0.8906   5.4505   1.2006 3.354327 1.494842 
1 1 1    4   36   22 f   4.8584   0.7900   24.874   6.6311   27.920   13.998   23.992   7.5295   4.9117   1.3721   4.8051   0.7835 0.1066422 1.580014 
1 1 1    4   36   23 f   5.8726   0.7250   30.511   7.6454   60.843   14.942   19.753   8.8984   7.5427   0.9905   4.2026   1.0591 3.340114 1.450095 
1 1 1    4   36   24 o   6.7282   0.7024   50.527   8.2861   45.558   14.845   52.776   9.9867   6.3239   1.2179   7.1326   0.7001 -0.8086553 1.404752 
1 1 1    4   36   25 o   2.8200   0.8184   1.1513   6.5906   13.375   13.487  -2.6831   7.5539   3.6374   1.3668   2.0025   0.9006 1.634954 1.636863 
1 1 1    4   36   26 o   8.4307   0.5885   73.279   9.5163   83.764   16.301   67.858   11.721   8.8158   0.9245   8.0456   0.7284 0.7701807 1.176998 
1 1 1    4   37    0 o   9.4540   0.6636   90.542   12.010   87.362   14.852   96.549   20.413   9.2523   0.8026   9.6556   1.0571 -0.4032936 1.327260 
1 1 1    4   37    1 o   5.8342   0.6944   27.077   6.8718   19.782   7.6901   55.983   15.308   4.3122   0.9197   7.3562   1.0405 -3.043951 1.388714 
1 1 1    4   37    2 o   10.502   0.6301  125.132   10.007  133.054   11.223   94.405   22.103   11.491   0.4883   9.5128   1.1617 1.978332 1.260207 
1 1 1    4   37    3 o   9.9083   0.6193  108.369   9.6405  114.075   10.893   87.744   20.710   10.636   0.5121   9.1809   1.1279 1.454815 1.238690 
1 1 1    4   37    4 o   13.629   0.5765  187.755   15.714  187.755   15.714   0.0000   0.0000   13.629   0.5765  ?   ?       ?      ? 
1 1 1    4   37    5 o   25.371   0.6975  653.971   35.395  653.971   35.395   0.0000   0.0000   25.371   0.6975  ?   ?       ?      ? 
1 1 1    4   37    6 o   5.7677   0.9225   34.214   10.642   34.214   10.642   0.0000   0.0000   5.7677   0.9225  ?   ?       ?      ? 
1 1 1    4   37    7 o   13.909   0.6508  196.267   18.105  196.267   18.105   0.0000   0.0000   13.909   0.6508  ?   ?       ?      ? 
1 1 1    4   37    8 o   6.7237   0.8835   46.449   11.881   46.449   11.881   0.0000   0.0000   6.7237   0.8835  ?   ?       ?      ? 
1 1 1    4   37    9 o   21.409   1.0477  476.555   44.861  476.555   44.861   0.0000   0.0000   21.409   1.0477  ?   ?       ?      ? 
1 1 1    4   37   10 o   10.346   1.1954  112.772   24.735  112.772   24.735   0.0000   0.0000   10.346   1.1954  ?   ?       ?      ? 
1 1 1    4   37   11 o   9.7222   1.2511  100.300   24.326  100.300   24.326   0.0000   0.0000   9.7222   1.2511  ?   ?       ?      ? 
1 1 1    4   37   12 o   7.8455   1.1151   64.680   17.497   64.680   17.497   0.0000   0.0000   7.8455   1.1151  ?   ?       ?      ? 
1 1 1    4   37   13 f   17.980   0.9155  334.918   32.921  334.918   32.921   0.0000   0.0000   17.980   0.9155  ?   ?       ?      ? 
1 1 1    4   37   14 o   8.4671   0.9019   74.379   15.274   74.379   15.274   0.0000   0.0000   8.4671   0.9019  ?   ?       ?      ? 
1 1 1    4   37   15 o   5.1753   1.3055   30.148   13.512   30.148   13.512   0.0000   0.0000   5.1753   1.3055  ?   ?       ?      ? 
1 1 1    4   37   16 o   6.6122   1.0846   46.567   14.344   46.567   14.344   0.0000   0.0000   6.6122   1.0846  ?   ?       ?      ? 
1 1 1    4   37   17 o   8.0271   0.9400   67.700   15.091   67.700   15.091   0.0000   0.0000   8.0271   0.9400  ?   ?       ?      ? 
1 1 1    4   37   18 o   7.2402   0.9984   55.519   14.457   55.519   14.457   0.0000   0.0000   7.2402   0.9984  ?   ?       ?      ? 
1 1 1    4   37   19 o   4.3849   1.3669   21.808   13.282   21.808   13.282   0.0000   0.0000   4.3849   1.3669  ?   ?       ?      ? 
1 1 1    4   37   20 o   9.9428   0.8427  103.662   16.758  103.662   16.758   0.0000   0.0000   9.9428   0.8427  ?   ?       ?      ? 
1 1 1    4   37   21 o   10.261   0.8533  111.000   17.512  111.000   17.512   0.0000   0.0000   10.261   0.8533  ?   ?       ?      ? 
1 1 1    4   37   22 o   8.4249   0.9398   75.900   15.836   75.900   15.836   0.0000   0.0000   8.4249   0.9398  ?   ?       ?      ? 
1 1 1    4   37   23 o   4.0403   0.8684   19.109   7.4352   16.457   13.417   20.284   8.9322   3.8545   1.3767   4.2260   1.0589 -0.3714712 1.736851 
1 1 1    4   37   24 f   6.4838   0.6587   42.387   7.6942   52.746   15.058   38.727   8.9509   6.8944   1.0921   6.0733   0.7369 0.8211155 1.317425 
1 1 1    4   38    0 o   10.661   0.7539  116.123   16.076  116.123   16.076   0.0000   0.0000   10.661   0.7539  ?   ?       ?      ? 
1 1 1    4   38    1 o   11.098   0.4978  124.332   11.050  124.332   11.050   0.0000   0.0000   11.098   0.4978  ?   ?       ?      ? 
1 1 1    4   38    2 o   14.486   0.4824  211.723   13.975  211.723   13.975   0.0000   0.0000   14.486   0.4824  ?   ?       ?      ? 
1 1 1    4   38    3 o   8.9688   0.5483   81.382   9.8344   81.382   9.8344   0.0000   0.0000   8.9688   0.5483  ?   ?       ?      ? 
1 1 1    4   38    4 o   2.5629   1.1129  -0.7682   10.595  -0.7682   10.595   0.0000   0.0000   2.5629   1.1129  ?   ?       ?      ? 
1 1 1    4   38    5 o   5.1668   1.2495   29.418   12.770   29.418   12.770   0.0000   0.0000   5.1668   1.2495  ?   ?       ?      ? 
1 1 1    4   38    6 o   4.3941   1.3563   20.999   13.113   20.999   13.113   0.0000   0.0000   4.3941   1.3563  ?   ?       ?      ? 
1 1 1    4   38    7 o   8.3021   0.8053   70.821   13.371   70.821   13.371   0.0000   0.0000   8.3021   0.8053  ?   ?       ?      ? 
1 1 1    4   38    8 o   3.6405   1.2046   13.703   10.209   13.703   10.209   0.0000   0.0000   3.6405   1.2046  ?   ?       ?      ? 
1 1 1    4   38    9 o   14.832   1.1361  233.080   33.702  233.080   33.702   0.0000   0.0000   14.832   1.1361  ?   ?       ?      ? 
1 1 1    4   38   10 o   11.020   1.2720  131.070   28.034  131.070   28.034   0.0000   0.0000   11.020   1.2720  ?   ?       ?      ? 
1 1 1    4   38   11 o   6.4669   1.8735   51.309   25.632   51.309   25.632   0.0000   0.0000   6.4669   1.8735  ?   ?       ?      ? 
1 1 1    4   38   12 o   11.686   1.2838  149.114   30.006  149.114   30.006   0.0000   0.0000   11.686   1.2838  ?   ?       ?      ? 
1 1 1    4   38   13 o   10.854   1.0950  125.885   23.770  125.885   23.770   0.0000   0.0000   10.854   1.0950  ?   ?       ?      ? 
1 1 1    4   38   14 o   4.6713   1.2898   24.745   12.446   24.745   12.446   0.0000   0.0000   4.6713   1.2898  ?   ?       ?      ? 
1 1 1    4   38   15 o   10.491   0.8011  114.342   16.808  114.342   16.808   0.0000   0.0000   10.491   0.8011  ?   ?       ?      ? 
1 1 1    4   38   16 o   5.5519   1.2324   34.898   13.328   34.898   13.328   0.0000   0.0000   5.5519   1.2324  ?   ?       ?      ? 
1 1 1    4   38   17 o   14.373   0.7323  214.291   21.050  214.291   21.050   0.0000   0.0000   14.373   0.7323  ?   ?       ?      ? 
1 1 1    4   38   18 o   4.0425   1.3760   18.301   13.312   18.301   13.312   0.0000   0.0000   4.0425   1.3760  ?   ?       ?      ? 
1 1 1    4   38   19 o   6.9224   1.0809   52.280   14.965   52.280   14.965   0.0000   0.0000   6.9224   1.0809  ?   ?       ?      ? 
1 1 1    4   38   20 o   9.9214   0.8481  104.386   16.829  104.386   16.829   0.0000   0.0000   9.9214   0.8481  ?   ?       ?      ? 
1 1 1    4   38   21 o   8.6367   0.9217   80.348   15.921   80.348   15.921   0.0000   0.0000   8.6367   0.9217  ?   ?       ?      ? 
1 1 1    4   39    0 o   3.5820   1.2171   13.188   10.415   13.188   10.415   0.0000   0.0000   3.5820   1.2171  ?   ?       ?      ? 
1 1 1    4   39    1 o   3.7653   0.9945   15.429   7.6006   15.429   7.6006   0.0000   0.0000   3.7653   0.9945  ?   ?       ?      ? 
1 1 1    4   39    2 o   7.9299   0.5763   63.973   9.1399   63.973   9.1399   0.0000   0.0000   7.9299   0.5763  ?   ?       ?      ? 
1 1 1    4   39    3 o   4.9061   0.9189   25.861   8.6848   25.861   8.6848   0.0000   0.0000   4.9061   0.9189  ?   ?       ?      ? 
1 1 1    4   39    4 o   6.8345   0.9376   48.940   12.816   48.940   12.816   0.0000   0.0000   6.8345   0.9376  ?   ?       ?      ? 
1 1 1    4   39    5 o   10.138   0.7703  106.149   15.618  106.149   15.618   0.0000   0.0000   10.138   0.7703  ?   ?       ?      ? 
1 1 1    4   39    6 o   12.022   0.7414  149.005   17.825  149.005   17.825   0.0000   0.0000   12.022   0.7414  ?   ?       ?      ? 
1 1 1    4   39    7 o   7.3387   1.4011   61.273   19.814   61.273   19.814   0.0000   0.0000   7.3387   1.4011  ?   ?       ?      ? 
1 1 1    4   39    8 f   7.3667   0.8489   56.528   12.507   56.528   12.507   0.0000   0.0000   7.3667   0.8489  ?   ?       ?      ? 
1 1 1    4   39    9 o   11.667   1.2242  148.119   28.567  148.119   28.567   0.0000   0.0000   11.667   1.2242  ?   ?       ?      ? 
1 1 1    4   39   10 o   4.4789   1.7027   20.542   21.078   20.542   21.078   0.0000   0.0000   4.4789   1.7027  ?   ?       ?      ? 
1 1 1    4   39   11 o   9.1997   1.4486   95.688   26.653   95.688   26.653   0.0000   0.0000   9.1997   1.4486  ?   ?       ?      ? 
1 1 1    4   39   12 o   10.987   1.3326  134.707   29.284  134.707   29.284   0.0000   0.0000   10.987   1.3326  ?   ?       ?      ? 
1 1 1    4   39   13 o   13.538   1.1904  201.318   32.230  201.318   32.230   0.0000   0.0000   13.538   1.1904  ?   ?       ?      ? 
1 1 1    4   39   14 o   10.156   0.9998  110.726   20.307  110.726   20.307   0.0000   0.0000   10.156   0.9998  ?   ?       ?      ? 
1 1 1    4   39   15 o   11.930   0.9441  152.033   22.527  152.033   22.527   0.0000   0.0000   11.930   0.9441  ?   ?       ?      ? 
1 1 1    4   39   16 o   4.7928   1.6313   28.072   18.712   28.072   18.712   0.0000   0.0000   4.7928   1.6313  ?   ?       ?      ? 
1 1 1    4   39   17 o   12.556   0.9254  169.261   23.238  169.261   23.238   0.0000   0.0000   12.556   0.9254  ?   ?       ?      ? 
1 1 1    4   39   18 o   8.7412   1.1997   86.439   20.974   86.439   20.974   0.0000   0.0000   8.7412   1.1997  ?   ?       ?      ? 
1 1 1    4   40    0 o   11.850   0.7239  144.937   17.156  144.937   17.156   0.0000   0.0000   11.850   0.7239  ?   ?       ?      ? 
1 1 1    4   40    1 o   9.0422   0.7658   84.721   13.849   84.721   13.849   0.0000   0.0000   9.0422   0.7658  ?   ?       ?      ? 
1 1 1    4   40    2 o   5.1992   0.7197   27.903   7.4835   27.903   7.4835   0.0000   0.0000   5.1992   0.7197  ?   ?       ?      ? 
1 1 1    4   40    3 o   11.418   0.6985  134.369   15.951  134.369   15.951   0.0000   0.0000   11.418   0.6985  ?   ?       ?      ? 
1 1 1    4   40    4 o   18.783   0.6789  363.196   25.502  363.196   25.502   0.0000   0.0000   18.783   0.6789  ?   ?       ?      ? 
1 1 1    4   40    5 o   25.676   0.7065  680.739   36.283  680.739   36.283   0.0000   0.0000   25.676   0.7065  ?   ?       ?      ? 
1 1 1    4   40    6 o   3.0858   1.2420   6.4709   11.762   6.4709   11.762   0.0000   0.0000   3.0858   1.2420  ?   ?       ?      ? 
1 1 1    4   40    7 o   22.407   0.7035  519.339   31.525  519.339   31.525   0.0000   0.0000   22.407   0.7035  ?   ?       ?      ? 
1 1 1    4   40    8 f   11.246   0.7924  132.184   17.823  132.184   17.823   0.0000   0.0000   11.246   0.7924  ?   ?       ?      ? 
1 1 1    4   40    9 o   6.2959   1.7450   50.408   22.734   50.408   22.734   0.0000   0.0000   6.2959   1.7450  ?   ?       ?      ? 
1 1 1    4   40   10 o   14.125   1.1804  220.685   33.345  220.685   33.345   0.0000   0.0000   14.125   1.1804  ?   ?       ?      ? 
1 1 1    4   40   11 o   4.7013   1.3660   26.132   13.609   26.132   13.609   0.0000   0.0000   4.7013   1.3660  ?   ?       ?      ? 
1 1 1    4   40   12 o   11.324   1.2532  144.630   28.382  144.630   28.382   0.0000   0.0000   11.324   1.2532  ?   ?       ?      ? 
1 1 1    4   40   13 o   9.4646   1.4457  105.786   27.366  105.786   27.366   0.0000   0.0000   9.4646   1.4457  ?   ?       ?      ? 
1 1 1    4   40   14 o   3.7636   1.4758   14.049   16.187   14.049   16.187   0.0000   0.0000   3.7636   1.4758  ?   ?       ?      ? 
1 1 1    4   41    0 o   4.6323   1.1497   24.494   10.602   24.494   10.602   0.0000   0.0000   4.6323   1.1497  ?   ?       ?      ? 
1 1 1    4   41    1 o   9.7061   0.7975   98.878   15.481   98.878   15.481   0.0000   0.0000   9.7061   0.7975  ?   ?       ?      ? 
1 1 1    4   41    2 o   8.8001   0.7588   80.940   13.356   80.940   13.356   0.0000   0.0000   8.8001   0.7588  ?   ?       ?      ? 
1 1 1    4   41    3 o   6.8226   0.8691   49.334   11.860   49.334   11.860   0.0000   0.0000   6.8226   0.8691  ?   ?       ?      ? 
1 1 1    4   41    4 o   3.1085   1.1817   8.7470   10.151   8.7470   10.151   0.0000   0.0000   3.1085   1.1817  ?   ?       ?      ? 
1 1 1    4   41    5 o   6.2899   1.0030   42.826   12.617   42.826   12.617   0.0000   0.0000   6.2899   1.0030  ?   ?       ?      ? 
1 1 1    4   41    6 o   6.0266   1.1240   41.094   13.049   41.094   13.049   0.0000   0.0000   6.0266   1.1240  ?   ?       ?      ? 
1 1 1    4   41    7 o   5.1574   1.2589   31.278   12.872   31.278   12.872   0.0000   0.0000   5.1574   1.2589  ?   ?       ?      ? 
1 1 1    4   41    8 o   4.1334   1.3692   20.074   13.188   20.074   13.188   0.0000   0.0000   4.1334   1.3692  ?   ?       ?      ? 
1 1 1    4   41    9 o   13.749   1.1802  213.135   32.452  213.135   32.452   0.0000   0.0000   13.749   1.1802  ?   ?       ?      ? 
1 1 1    5    0    0 o   88.767   1.4572  7919.95  258.375  7843.80  365.085  7996.36  365.711   88.337   2.0690   89.197   2.0525 -0.000000 0.000000 
1 1 1    5    0    1 o   34.661   0.7700  1206.23   53.251  1217.16   74.900  1195.06   75.725   34.822   1.0778   34.501   1.1000 -0.000000 0.000000 
1 1 1    5    0    2 o   4.3696   0.8819   23.923   6.8438   29.657   9.4941   17.721   9.8744   5.1604   1.0377   3.5788   1.4262 -0.000000 0.000000 
1 1 1    5    0    3 o   21.014   0.6702  444.723   28.023  459.720   39.544  429.594   39.718   21.375   0.9290   20.653   0.9664 -0.000000 0.000000 
1 1 1    5    0    4 o   16.815   0.6522  285.642   21.758  299.996   30.732  271.216   30.808   17.247   0.8965   16.383   0.9475 -0.000000 0.000000 
1 1 1    5    0    5 o   14.321   0.6495  207.950   18.400  219.081   25.922  196.645   26.123   14.718   0.8880   13.923   0.9482 -0.000000 0.000000 
1 1 1    5    0    6 o   34.421   0.7837  1189.33   53.821  1192.05   75.984  1186.59   76.245   34.461   1.1050   34.381   1.1115 -0.000000 0.000000 
1 1 1    5    0    7 o   13.440   0.6637  184.707   17.444  212.662   24.580  156.341   24.760   14.505   0.8541   12.376   1.0161 -0.000000 0.000000 
1 1 1    5    0    8 o   33.091   0.7719  1099.81   50.941  1134.52   72.103  1065.22   71.980   33.617   1.0749   32.566   1.1080 -0.000000 0.000000 
1 1 1    5    0    9 o   37.154   0.8135  1387.31   60.250  1460.88   85.224  1313.79   85.188   38.147   1.1192   36.162   1.1807 -0.000000 0.000000 
1 1 1    5    0   10 o   10.981   0.6883  123.595   14.841  122.255   21.121  124.901   20.858   10.918   0.9858   11.045   0.9610 -0.000000 0.000000 
1 1 1    5    0   11 o   21.755   0.6861  476.900   29.716  470.681   41.983  483.144   42.066   21.611   0.9759   21.899   0.9647 -0.000000 0.000000 
1 1 1    5    0   12 o   40.377   0.8458  1639.29   68.152  1598.65   96.343  1680.00   96.420   39.872   1.2107   40.882   1.1815 -0.000000 0.000000 
1 1 1    5    0   13 o   1.8993   0.8610   0.3470   7.4029  -0.1767   10.463   0.8722   10.476   1.8680   1.2052   1.9306   1.2300 -0.000000 0.000000 
1 1 1    5    0   14 o   25.487   0.7081  653.725   35.970  652.287   51.000  655.149   50.739   25.459   1.0052   25.516   0.9977 -0.000000 0.000000 
1 1 1    5    0   15 f   10.251   0.7403  108.526   14.808  111.511   20.900  105.518   20.984   10.403   1.0275   10.099   1.0661 -0.000000 0.000000 
1 1 1    5    0   16 o   11.898   0.7196  145.182   16.754  159.655   23.697  130.715   23.692   12.521   0.9593   11.276   1.0729 -0.000000 0.000000 
1 1 1    5    0   17 o   41.240   0.8550  1708.33   70.329  1640.15   99.748  1775.73   99.176   40.415   1.2367   42.064   1.1810 -0.000000 0.000000 
1 1 1    5    0   18 o   37.491   1.1566  1411.12   86.538  1411.12   86.538   0.0000   0.0000   37.491   1.1566   37.491   1.1566 -0.000000 0.000000 
1 1 1    5    0   19 o   12.384   1.0470  156.757   25.506  156.757   25.506   0.0000   0.0000   12.384   1.0470   12.384   1.0470 -0.000000 0.000000 
1 1 1    5    0   20 o   73.154   1.7720  5373.04  258.914  5373.04  258.914   0.0000   0.0000   73.154   1.7720   73.154   1.7720 -0.000000 0.000000 
1 1 1    5    0   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   22 o   7.9838   1.4247   69.601   20.590   0.0000   0.0000   69.601   20.590   7.9838   1.4247   7.9838   1.4247 -0.000000 0.000000 
1 1 1    5    0   23 o  136.756   3.0598 18881.51  835.955   0.0000   0.0000 18881.51  835.955  136.756   3.0598  136.756   3.0598 -0.000000 0.000000 
1 1 1    5    0   24 o   65.189   1.6167  4268.13  210.484   0.0000   0.0000  4268.13  210.484   65.189   1.6167   65.189   1.6167 -0.000000 0.000000 
1 1 1    5    0   25 o   62.545   1.1147  3932.12  139.142  3788.19  197.390  4074.27  196.169   61.398   1.6100   63.691   1.5420 -0.000000 0.000000 
1 1 1    5    0   26 o   50.511   0.9652  2562.30   97.286  2685.43  138.745  2443.21  136.450   51.711   1.3436   49.312   1.3860 -0.000000 0.000000 
1 1 1    5    0   27 f   8.9416   1.1666   84.079   19.880   84.079   19.880   0.0000   0.0000   8.9416   1.1666   8.9416   1.1666 -0.000000 0.000000 
1 1 1    5    0   28 o   2.0831   1.3992  -6.7250   16.486  -6.7250   16.486   0.0000   0.0000   2.0831   1.3992   2.0831   1.3992 -0.000000 0.000000 
1 1 1    5    0   29 o   24.074   0.7450  581.904   35.794  581.904   35.794   0.0000   0.0000   24.074   0.7450   24.074   0.7450 -0.000000 0.000000 
1 1 1    5    0   30 o   15.179   0.8106  232.747   24.446  232.747   24.446   0.0000   0.0000   15.179   0.8106   15.179   0.8106 -0.000000 0.000000 
1 1 1    5    0   31 o   18.950   0.7505  361.423   28.345  361.423   28.345   0.0000   0.0000   18.950   0.7505   18.950   0.7505 -0.000000 0.000000 
1 1 1    5    0   32 o   26.682   0.7511  714.943   40.011  714.943   40.011   0.0000   0.0000   26.682   0.7511   26.682   0.7511 -0.000000 0.000000 
1 1 1    5    0   33 o   3.3307   1.7937   15.970   16.555   15.970   16.555   0.0000   0.0000   3.3307   1.7937   3.3307   1.7937 -0.000000 0.000000 
1 1 1    5    0   34 o   16.510   0.7821  275.100   25.694  275.100   25.694   0.0000   0.0000   16.510   0.7821   16.510   0.7821 -0.000000 0.000000 
1 1 1    5    0   35 o   17.041   0.7773  292.890   26.366  292.890   26.366   0.0000   0.0000   17.041   0.7773   17.041   0.7773 -0.000000 0.000000 
1 1 1    5    0   36 f   12.918   0.8543  169.662   21.849  169.662   21.849   0.0000   0.0000   12.918   0.8543   12.918   0.8543 -0.000000 0.000000 
1 1 1    5    0   37 o   3.9766   1.8954   23.602   17.245   23.602   17.245   0.0000   0.0000   3.9766   1.8954   3.9766   1.8954 -0.000000 0.000000 
1 1 1    5    0   38 o   5.1274   2.2635   38.652   24.393   38.652   24.393   0.0000   0.0000   5.1274   2.2635   5.1274   2.2635 -0.000000 0.000000 
1 1 1    5    0   39 o   22.496   0.7511  509.448   33.708  509.448   33.708   0.0000   0.0000   22.496   0.7511   22.496   0.7511 -0.000000 0.000000 
1 1 1    5    0   40 o   15.315   1.1924  240.941   36.013  240.941   36.013   0.0000   0.0000   15.315   1.1924   15.315   1.1924 -0.000000 0.000000 
1 1 1    5    0   41 o   4.3778   2.2569   29.162   25.308   29.162   25.308   0.0000   0.0000   4.3778   2.2569   4.3778   2.2569 -0.000000 0.000000 
1 1 1    5    0   42 o   28.569   1.0849  827.506   61.785  827.506   61.785   0.0000   0.0000   28.569   1.0849   28.569   1.0849 -0.000000 0.000000 
1 1 1    5    0   43 o   4.7811   2.2941   35.052   25.304   35.052   25.304   0.0000   0.0000   4.7811   2.2941   4.7811   2.2941 -0.000000 0.000000 
1 1 1    5    0   44 o   21.469   1.0726  470.395   45.793  470.395   45.793   0.0000   0.0000   21.469   1.0726   21.469   1.0726 -0.000000 0.000000 
1 1 1    5    0   45 o   9.0429   1.1607   87.050   20.044   87.050   20.044   0.0000   0.0000   9.0429   1.1607   9.0429   1.1607 -0.000000 0.000000 
1 1 1    5    0   46 o   4.5755   1.9493   31.026   18.150   31.026   18.150   0.0000   0.0000   4.5755   1.9493   4.5755   1.9493 -0.000000 0.000000 
1 1 1    5    0   47 o   12.275   0.9054  155.272   21.950  155.272   21.950   0.0000   0.0000   12.275   0.9054   12.275   0.9054 -0.000000 0.000000 
1 1 1    5    0   48 o   2.6078   1.6071   6.4774   16.368   6.4774   16.368   0.0000   0.0000   2.6078   1.6071   2.6078   1.6071 -0.000000 0.000000 
1 1 1    5    0   49 o   4.7861   1.9019   33.769   17.575   33.769   17.575   0.0000   0.0000   4.7861   1.9019   4.7861   1.9019 -0.000000 0.000000 
1 1 1    5    0   50 o   3.4033   1.7999   18.766   16.405   18.766   16.405   0.0000   0.0000   3.4033   1.7999   3.4033   1.7999 -0.000000 0.000000 
1 1 1    5    0   51 o   2.6719   1.6090   9.2419   15.608   9.2419   15.608   0.0000   0.0000   2.6719   1.6090   2.6719   1.6090 -0.000000 0.000000 
1 1 1    5    0   52 o   4.9196   1.8406   35.809   16.890   35.809   16.890   0.0000   0.0000   4.9196   1.8406   4.9196   1.8406 -0.000000 0.000000 
1 1 1    5    1    0 o   90.720   1.0467  8258.90  189.905  8300.64  268.736  8217.28  268.397   90.949   1.4774   90.490   1.4830 0.4590225 2.093327 
1 1 1    5    1    1 o   14.502   0.4337  210.432   12.578  211.170   17.778  209.693   17.797   14.528   0.6119   14.477   0.6147 0.5090046E-01 0.8673112 
1 1 1    5    1    2 o   11.006   0.4410  121.297   9.6984  126.677   13.676  115.855   13.756   11.252   0.6077   10.761   0.6392 0.4916592 0.8819545 
1 1 1    5    1    3 o   18.175   0.4592  331.164   16.640  300.632   23.518  361.772   23.548   17.334   0.6784   19.016   0.6192 -1.682016 0.9184629 
1 1 1    5    1    4 o   22.000   0.4755  484.246   20.924  485.503   29.592  482.988   29.589   22.028   0.6717   21.971   0.6734 0.5714607E-01 0.9510874 
1 1 1    5    1    5 o   61.664   0.7764  3808.07   95.739  3877.70  135.371  3738.40  135.420   62.229   1.0877   61.099   1.1082 1.129509 1.552798 
1 1 1    5    1    6 o   41.517   0.6046  1725.59   50.176  1664.40   70.902  1786.99   71.018   40.779   0.8693   42.255   0.8403 -1.476318 1.209111 
1 1 1    5    1    7 o   25.125   0.4951  632.427   24.837  590.784   35.160  673.907   35.091   24.298   0.7235   25.952   0.6761 -1.654215 0.9902279 
1 1 1    5    1    8 o   16.733   0.4619  280.326   15.443  267.206   21.844  293.435   21.836   16.341   0.6684   17.125   0.6376 -0.7837887 0.9237194 
1 1 1    5    1    9 o   31.515   0.5327  994.791   33.561  956.910   47.430  1032.78   47.495   30.914   0.7671   32.117   0.7394 -1.203579 1.065465 
1 1 1    5    1   10 o   6.3841   0.5458   41.055   6.9127   47.043   9.7719   35.057   9.7802   6.8535   0.7129   5.9148   0.8268 0.9387121 1.091691 
1 1 1    5    1   11 f   9.9277   0.4841   98.769   9.6077  101.154   13.515   96.333   13.661   10.049   0.6725   9.8062   0.6965 0.2429523 0.9681690 
1 1 1    5    1   12 o   22.155   0.4823  491.740   21.370  491.385   30.241  492.094   30.202   22.147   0.6827   22.163   0.6813 -0.1604652E-01 0.9645376 
1 1 1    5    1   13 o   23.060   0.4863  532.800   22.418  553.693   31.728  511.973   31.678   23.512   0.6747   22.608   0.7006 0.9045353 0.9726663 
1 1 1    5    1   14 o   6.5931   0.5915   43.651   7.7792   47.267   10.996   40.027   11.007   6.8676   0.8005   6.3186   0.8710 0.5490627 1.183026 
1 1 1    5    1   15 o   25.869   0.5000  670.191   25.866  682.481   36.585  657.907   36.577   26.107   0.7007   25.632   0.7135 0.4749603 1.000016 
1 1 1    5    1   16 o   62.782   0.7851  3951.59   98.575  3967.09  139.365  3936.07  139.448   62.905   1.1077   62.658   1.1128 0.2471352 1.570137 
1 1 1    5    1   17 o   57.772   0.7397  3344.91   85.435  3451.66  120.816  3238.13  120.831   58.696   1.0292   56.848   1.0628 1.848061 1.479405 
1 1 1    5    1   18 o   53.451   0.8449  2820.36   85.635  2732.28  104.739  2997.98  148.731   52.229   1.0027   54.673   1.3602 -2.443787 1.689812 
1 1 1    5    1   19 o   72.878   1.2488  5336.90  181.943  5514.23  257.276  5159.49  257.336   74.095   1.7361   71.661   1.7955 2.433846 2.497608 
1 1 1    5    1   20 o   30.883   0.7598  955.418   46.928  970.045   66.351  940.777   66.383   31.120   1.0660   30.646   1.0831 0.4738846 1.519686 
1 1 1    5    1   21 o   29.392   0.7452  864.590   43.808   0.0000   0.0000  864.590   43.808  ?   ?    29.392   0.7452      ?      ? 
1 1 1    5    1   22 o   44.399   0.8867  1979.58   78.525  2154.50  111.292  1806.16  110.813   46.360   1.2003   42.438   1.3056 3.922386 1.773497 
1 1 1    5    1   23 o   21.777   0.7239  473.020   31.406  417.445   43.013  536.476   45.962   20.412   1.0536   23.142   0.9930 -2.730349 1.447839 
1 1 1    5    1   24 o   92.779   1.3147  8651.77  230.272  8622.78  282.216  8709.52  398.301   92.649   1.5230   92.909   2.1435 -0.2594452 2.629499 
1 1 1    5    1   25 o   44.086   0.6313  1948.50   55.585  1829.10   78.513  2068.48   78.705   42.728   0.9187   45.443   0.8660 -2.714710 1.262536 
1 1 1    5    1   26 o   26.207   0.6572  678.538   32.480  659.807   39.530  717.460   56.983   25.668   0.7700   26.747   1.0652 -1.079771 1.314386 
1 1 1    5    1   27 o   16.639   0.7516  298.627   22.365  332.700   27.205  227.595   39.279   18.226   0.7463   15.051   1.3049 3.175032 1.503222 
1 1 1    5    1   28 o   26.189   0.5308  687.985   27.762  643.218   39.222  732.935   39.302   25.333   0.7741   27.046   0.7266 -1.712753 1.061697 
1 1 1    5    1   29 o   16.760   0.5460  281.642   18.298  288.949   25.933  274.398   25.821   16.977   0.7638   16.543   0.7804 0.4339066 1.091959 
1 1 1    5    1   30 o   22.513   0.5293  509.518   23.744  458.343   33.549  560.870   33.608   21.374   0.7848   23.651   0.7105 -2.276993 1.058639 
1 1 1    5    1   31 o   22.581   0.5204  511.650   23.487  489.361   33.087  534.290   33.346   22.083   0.7491   23.078   0.7225 -0.9942608 1.040757 
1 1 1    5    1   32 o   8.0829   0.7978   65.917   12.892   67.150   18.086   64.644   18.380   8.1610   1.1081   8.0049   1.1481 0.1561651 1.595604 
1 1 1    5    1   33 o   13.891   0.5767  193.927   16.012  202.167   22.689  185.753   22.599   14.186   0.7997   13.596   0.8311 0.5905600 1.153378 
1 1 1    5    1   34 o   20.453   0.5208  420.151   21.303  410.540   29.927  430.022   30.330   20.215   0.7402   20.690   0.7330 -0.4750175 1.041698 
1 1 1    5    1   35 o   19.877   0.5254  396.926   20.884  404.789   29.495  389.023   29.573   20.075   0.7346   19.679   0.7514 0.3968143 1.050829 
1 1 1    5    1   36 o   20.845   0.5277  436.964   21.998  435.791   30.946  438.161   31.276   20.818   0.7433   20.873   0.7492 -0.5558968E-01 1.055339 
1 1 1    5    1   37 o   8.4372   0.7870   72.264   13.256   69.408   19.087   74.925   18.423   8.2717   1.1538   8.6026   1.0708 -0.3308954 1.574075 
1 1 1    5    1   38 o   17.860   0.5527  322.367   19.628  362.447   27.771  282.366   27.744   18.981   0.7316   16.739   0.8287 2.241768 1.105425 
1 1 1    5    1   39 o   19.295   0.6521  364.730   23.827  411.062   41.975  342.703   28.941   20.145   1.0418   18.445   0.7845 1.700352 1.304156 
1 1 1    5    1   40 o   37.907   0.8574  1465.82   64.927  1384.12   91.702  1547.94   91.940   36.827   1.2450   38.986   1.1791 -2.159000 1.714778 
1 1 1    5    1   41 o   14.250   0.8851  208.829   25.090  190.707   36.213  225.559   34.795   13.632   1.3283   14.868   1.1701 -1.236067 1.770168 
1 1 1    5    1   42 o   7.9468   1.7590   68.671   27.218   68.671   27.218   0.0000   0.0000   7.9468   1.7590  ?   ?       ?      ? 
1 1 1    5    1   43 o   14.256   0.8485  209.678   23.953  244.298   34.035  175.706   33.715   15.457   1.1010   13.055   1.2913 2.402191 1.696925 
1 1 1    5    1   44 o   21.250   0.7567  463.542   32.158  467.119   45.462  459.959   45.494   21.334   1.0655   21.165   1.0747 0.1688728 1.513366 
1 1 1    5    1   45 f   3.5145   1.0233   1.6119   12.405 -11.3453   17.610   14.374   17.477   2.8955   1.3302   4.1335   1.5554 -1.238027 2.046646 
1 1 1    5    1   46 o   7.7307   0.8678   62.618   13.414   61.022   18.985   64.209   18.955   7.6273   1.2446   7.8340   1.2098 -0.2067566 1.735630 
1 1 1    5    1   47 o   4.8127   1.0735   24.295   12.328   36.159   17.193   11.739   17.687   5.6865   1.4928   3.9389   1.5431 1.747637 2.147017 
1 1 1    5    1   48 o   5.3620   0.9536   30.915   12.248   5.8400   17.674   54.083   16.989   3.5823   1.4909   7.1417   1.1894 -3.559489 1.907230 
1 1 1    5    1   49 o   4.0641   1.0729   16.141   11.723   15.076   16.934   17.122   16.244   4.0111   1.5259   4.1171   1.5087 -0.1059494 2.145799 
1 1 1    5    1   50 o   4.9675   1.0044   27.861   11.874   45.436   16.540   9.1735   17.055   6.2963   1.3537   3.6387   1.4843 2.657639 2.008888 
1 1 1    5    1   51 o   4.4678   1.0756   23.233   11.535   20.570   16.066   26.066   16.571   4.2620   1.5081   4.6736   1.5341 -0.4115977 2.151299 
1 1 1    5    1   52 o   8.6532   0.7846   83.713   13.251   63.824   18.514  104.602   18.974   7.4864   1.2365   9.8200   0.9661 -2.333615 1.569143 
1 1 1    5    2    0 o   72.562   0.8655  5276.63  125.600  5281.21  177.660  5272.06  177.589   72.593   1.2237   72.530   1.2242 0.6303406E-01 1.730938 
1 1 1    5    2    1 f   45.052   0.6235  2032.10   56.175  2059.66   79.268  2004.29   79.621   45.360   0.8738   44.745   0.8897 0.6147194 1.247028 
1 1 1    5    2    2 o   56.841   0.7286  3235.55   82.814  3297.66  117.243  3173.72  116.991   57.386   1.0215   56.296   1.0391 1.090050 1.457101 
1 1 1    5    2    3 o   24.212   0.4856  586.544   23.512  579.896   33.233  593.208   33.270   24.074   0.6902   24.349   0.6832 -0.2749004 0.9711587 
1 1 1    5    2    4 o   45.489   0.6356  2071.37   57.819  2111.73   81.765  2031.00   81.773   45.933   0.8901   45.045   0.9077 0.8874130 1.271248 
1 1 1    5    2    5 o  136.118   1.5185 18627.57  413.396 18742.55  584.573 18512.54  584.688  136.541   2.1407  135.696   2.1544 0.8450470 3.037083 
1 1 1    5    2    6 o   70.560   0.8593  4988.14  121.251  5079.06  171.396  4897.05  171.554   71.205   1.2035   69.915   1.2269 1.289886 1.718638 
1 1 1    5    2    7 o   91.004   1.0584  8308.15  192.598  8095.01  272.399  8521.22  272.349   89.833   1.5161   92.175   1.4773 -2.341774 2.116891 
1 1 1    5    2    8 o   41.947   0.6079  1761.79   50.995  1749.17   72.146  1774.40   72.090   41.796   0.8631   42.097   0.8562 -0.3007202 1.215738 
1 1 1    5    2    9 o   36.430   0.5663  1329.23   41.258  1311.89   58.298  1346.64   58.396   36.191   0.8054   36.668   0.7963 -0.4767685 1.132593 
1 1 1    5    2   10 o   26.287   0.5018  692.322   26.363  662.135   37.220  722.716   37.347   25.710   0.7238   26.863   0.6952 -1.152189 1.003575 
1 1 1    5    2   11 o   25.080   0.4960  630.340   24.863  655.191   35.201  605.599   35.123   25.574   0.6882   24.585   0.7143 0.9885769 0.9919146 
1 1 1    5    2   12 o   51.527   0.6868  2664.57   70.773  2650.54  100.102  2678.59  100.073   51.391   0.9739   51.664   0.9685 -0.2722702 1.373510 
1 1 1    5    2   13 o   26.044   0.5015  679.716   26.107  654.633   36.959  704.694   36.882   25.563   0.7229   26.524   0.6953 -0.9611759 1.002967 
1 1 1    5    2   14 o   35.661   0.5595  1274.38   39.904  1284.73   56.463  1264.05   56.404   35.806   0.7885   35.516   0.7941 0.2898293 1.119027 
1 1 1    5    2   15 o   5.0972   0.7344   27.025   7.2319   29.232   10.245   24.833   10.210   5.3133   1.0008   4.8811   1.0750 0.4322553 1.468713 
1 1 1    5    2   16 o   17.073   0.4757  291.894   16.233  304.213   22.934  279.526   22.979   17.434   0.6577   16.711   0.6875 0.7230415 0.9514837 
1 1 1    5    2   17 o   58.534   0.7466  3433.49   87.374  3333.74  123.492  3533.49  123.640   57.681   1.0705   59.387   1.0410 -1.706135 1.493160 
1 1 1    5    2   18 o   18.987   0.6208  376.123   21.673  403.760   26.514  320.474   37.623   20.087   0.6600   17.886   1.0517 2.200624 1.241655 
1 1 1    5    2   19 o   68.469   1.1887  4707.65  162.759  4768.71  230.019  4646.43  230.334   68.915   1.6689   68.022   1.6931 0.8933563 2.377315 
1 1 1    5    2   20 o   66.774   1.1661  4476.13  155.730  4423.80  219.973  4528.71  220.500   66.382   1.6569   67.167   1.6414 -0.7848740 2.332291 
1 1 1    5    2   21 o   81.664   1.3611  6687.39  222.309   0.0000   0.0000  6687.39  222.309  ?   ?    81.664   1.3611      ?      ? 
1 1 1    5    2   22 o   27.036   0.7276  733.027   39.276  684.397   55.527  781.716   55.561   26.136   1.0623   27.936   0.9944 -1.799791 1.455124 
1 1 1    5    2   23 o   37.020   0.8141  1373.82   60.214  1292.71   84.623  1457.00   85.699   35.911   1.1782   38.129   1.1238 -2.217834 1.628227 
1 1 1    5    2   24 o   59.117   0.9141  3485.79  102.257  3443.22  125.337  3570.52  176.838   58.612   1.0692   59.623   1.4830 -1.010880 1.828225 
1 1 1    5    2   25 o   23.864   0.6296  564.198   28.524  550.965   34.992  590.406   49.244   23.458   0.7458   24.271   1.0145 -0.8124428 1.259135 
1 1 1    5    2   26 o   27.983   0.6157  786.187   29.803  787.809   34.413  781.322   59.607   28.055   0.6133   27.912   1.0678 0.1427155 1.231378 
1 1 1    5    2   27 o   31.042   0.6803  963.965   39.579  959.959   48.148  972.312   69.503   30.957   0.7777   31.127   1.1164 -0.1704903 1.360579 
1 1 1    5    2   28 o   42.238   0.6161  1789.33   52.043  1801.75   73.618  1776.92   73.583   42.385   0.8684   42.091   0.8741 0.2938728 1.232155 
1 1 1    5    2   29 o   22.821   0.5262  522.121   24.001  498.072   33.775  546.656   34.114   22.290   0.7576   23.353   0.7304 -1.063883 1.052364 
1 1 1    5    2   30 o   28.424   0.5365  811.938   30.410  738.933   42.974  885.160   43.038   27.138   0.7918   29.710   0.7243 -2.572151 1.073089 
1 1 1    5    2   31 o   10.741   0.6627  116.036   14.218  108.374   19.981  123.895   20.236   10.380   0.9624   11.102   0.9114 -0.7217598 1.325469 
1 1 1    5    2   32 o   35.526   0.5710  1267.77   40.565  1288.79   57.251  1246.57   57.485   35.824   0.7991   35.229   0.8159 0.5948639 1.142001 
1 1 1    5    2   33 o   20.303   0.6407  415.979   24.753  410.442   41.909  418.946   30.675   20.180   1.0384   20.426   0.7509 -0.2459831 1.281405 
1 1 1    5    2   34 o   36.082   0.6967  1308.23   47.705  1326.26   81.765  1298.92   58.739   36.224   1.1286   35.940   0.8172 0.2846642 1.393381 
1 1 1    5    2   35 o   26.982   0.5339  731.481   28.812  734.333   40.742  728.626   40.750   27.035   0.7535   26.929   0.7566 0.1057796 1.067812 
1 1 1    5    2   36 o   16.886   0.5443  286.845   18.381  293.200   26.092  280.584   25.899   17.073   0.7642   16.700   0.7754 0.3728008 1.088673 
1 1 1    5    2   37 o   19.212   0.5346  371.369   20.517  348.047   28.762  395.529   29.275   18.596   0.7734   19.829   0.7382 -1.233608 1.069107 
1 1 1    5    2   38 o   34.062   0.5659  1168.73   38.543  1135.51   54.418  1202.18   54.599   33.573   0.8104   34.551   0.7901 -0.9778595 1.131872 
1 1 1    5    2   39 o   11.773   0.8201  145.516   17.883  127.561   30.814  154.635   21.960   11.168   1.3795   12.377   0.8871 -1.209056 1.640145 
1 1 1    5    2   40 o   14.960   0.8675  231.767   25.446  278.071   35.559  183.169   36.429   16.549   1.0743   13.370   1.3623 3.178846 1.734951 
1 1 1    5    2   41 f   9.7389   1.1024  100.236   20.653  120.750   29.481   80.464   28.942   10.839   1.3599   8.6388   1.7354 2.200239 2.204767 
1 1 1    5    2   42 o   13.865   0.8638  197.071   23.826  171.841   33.252  223.693   34.157   12.935   1.2854   14.795   1.1543 -1.860843 1.727624 
1 1 1    5    2   43 o   14.027   0.8262  201.612   23.167  193.954   32.226  209.803   33.328   13.751   1.1718   14.304   1.1650 -0.5528879 1.652362 
1 1 1    5    2   44 o   7.3038   1.0565   49.149   15.224   23.712   18.672   99.595   26.294   4.8323   1.6296   9.7753   1.3449 -4.942992 2.112955 
1 1 1    5    2   45 o   14.294   0.6099  208.361   17.434  205.905   24.692  210.802   24.620   14.208   0.8690   14.380   0.8560 -0.1721220 1.219799 
1 1 1    5    2   46 o   10.841   0.6879  121.136   14.900  115.682   21.131  126.530   21.013   10.590   0.9977   11.092   0.9472 -0.5021935 1.375748 
1 1 1    5    2   47 o   6.1028   1.0568   41.619   12.867   35.040   17.950   48.574   18.455   5.5879   1.5512   6.6177   1.4356 -1.029748 2.113576 
1 1 1    5    2   48 o   14.007   0.5964  202.163   16.706  206.441   23.822  198.022   23.436   14.154   0.8415   13.860   0.8454 0.2935143 1.192885 
1 1 1    5    2   49 o   8.4658   0.8106   77.593   13.514   63.295   19.171   91.716   19.053   7.6247   1.2572   9.3070   1.0236 -1.682261 1.621183 
1 1 1    5    2   50 o   7.7339   0.8289   64.964   12.820   64.050   17.991   65.906   18.273   7.6791   1.1714   7.7888   1.1730 -0.1096535 1.657787 
1 1 1    5    2   51 o   5.9643   1.0036   42.615   11.973   52.842   16.949   32.427   16.917   6.7681   1.2994   5.1605   1.5297 1.607532 2.007102 
1 1 1    5    2   52 o   4.0905   1.0497   18.977   11.211   23.509   15.924   14.522   15.788   4.4051   1.5049   3.7760   1.4638 0.6290555 2.099377 
1 1 1    5    3    0 o   21.118   0.4497  446.313   18.979  424.006   26.728  469.000   26.955   20.586   0.6492   21.651   0.6225 -1.065191 0.8993947 
1 1 1    5    3    1 o  114.387   1.2858 13138.30  294.164 13214.44  415.984 13062.15  416.039  114.720   1.8130  114.055   1.8239 0.6657333 2.571683 
1 1 1    5    3    2 o   63.777   0.7900  4073.56  100.762  4061.61  142.534  4085.49  142.464   63.683   1.1191   63.870   1.1153 -0.1872978 1.579920 
1 1 1    5    3    3 o   55.095   0.7158  3039.16   78.876  3008.14  111.618  3070.11  111.476   54.814   1.0182   55.376   1.0065 -0.5625420 1.431700 
1 1 1    5    3    4 o   49.957   0.6727  2498.48   67.207  2460.54   95.007  2536.48   95.084   49.577   0.9582   50.337   0.9445 -0.7599716 1.345395 
1 1 1    5    3    5 o   58.791   0.7505  3461.14   88.236  3496.23  124.723  3425.97  124.847   59.090   1.0554   58.492   1.0672 0.5976143 1.500915 
1 1 1    5    3    6 o   91.990   1.0676  8487.10  196.397  8594.70  277.699  8379.42  277.796   92.575   1.4999   91.405   1.5196 1.170242 2.135114 
1 1 1    5    3    7 o   62.531   0.7848  3917.71   98.129  4005.24  138.793  3830.23  138.758   63.231   1.0975   61.831   1.1221 1.399406 1.569577 
1 1 1    5    3    8 o   43.880   0.6236  1928.67   54.718  1890.07   77.415  1967.20   77.350   43.440   0.8910   44.319   0.8726 -0.8789902 1.247188 
1 1 1    5    3    9 o   23.437   0.4860  550.106   22.773  532.253   32.148  568.089   32.264   23.055   0.6972   23.819   0.6773 -0.7644100 0.9720092 
1 1 1    5    3   10 o   27.833   0.5097  776.055   28.371  763.873   40.045  788.331   40.200   27.613   0.7251   28.052   0.7165 -0.4391804 1.019402 
1 1 1    5    3   11 o   26.683   0.5044  713.388   26.917  705.224   38.036  721.578   38.097   26.530   0.7168   26.836   0.7098 -0.3063602 1.008806 
1 1 1    5    3   12 o   41.583   0.6047  1733.79   50.288  1720.90   71.151  1746.65   71.085   41.428   0.8587   41.738   0.8516 -0.3096809 1.209368 
1 1 1    5    3   13 o   47.645   0.6531  2276.54   62.237  2290.05   88.080  2263.06   87.952   47.786   0.9216   47.503   0.9257 0.2830467 1.306275 
1 1 1    5    3   14 o   6.6975   0.5990   45.176   7.9332   36.969   11.105   53.729   11.337   6.0720   0.9144   7.3229   0.7741 -1.250962 1.198082 
1 1 1    5    3   15 o   54.740   0.7136  3005.36   78.065  3141.75  110.412  2869.02  110.390   55.985   0.9861   53.494   1.0318 2.491211 1.427215 
1 1 1    5    3   16 o   29.989   0.5244  900.712   31.421  853.004   44.351  948.791   44.523   29.190   0.7597   30.787   0.7231 -1.596931 1.048785 
1 1 1    5    3   17 o   22.171   0.6074  496.609   25.175  504.903   30.716  479.634   43.942   22.461   0.6838   21.882   1.0041 0.5794277 1.214783 
1 1 1    5    3   18 o   26.199   0.6293  694.568   30.884  708.777   37.791  665.993   53.593   26.613   0.7100   25.786   1.0392 0.8269901 1.258588 
1 1 1    5    3   19 o   95.644   1.5657  9215.75  299.398  8927.55  423.051  9504.93  423.776   94.136   2.2470   97.153   2.1810 -3.017166 3.131415 
1 1 1    5    3   20 o   17.391   0.7073  302.920   24.595  311.755   34.800  294.102   34.766   17.645   0.9861   17.137   1.0143 0.5075302 1.414690 
1 1 1    5    3   21 o   63.529   1.1198  4043.68  142.277   0.0000   0.0000  4043.68  142.277  ?   ?    63.529   1.1198      ?      ? 
1 1 1    5    3   22 o   77.584   1.3083  6057.65  202.854  6335.85  287.148  5780.49  286.611   79.373   1.8089   75.795   1.8907 3.578239 2.616621 
1 1 1    5    3   23 o   87.912   1.4529  7785.76  255.406  7614.90  361.321  7956.40  361.076   86.940   2.0780   88.883   2.0312 -1.942726 2.905809 
1 1 1    5    3   24 o   32.417   0.6741  1049.42   41.196  1042.61   50.369  1063.16   71.597   32.269   0.7804   32.566   1.0993 -0.2962799 1.348152 
1 1 1    5    3   25 o   29.050   0.6089  832.801   30.886  820.005   35.684  871.021   61.671   28.623   0.6233   29.477   1.0461 -0.8536510 1.217725 
1 1 1    5    3   26 o   44.756   0.7521  2043.14   57.531  2076.06   66.294  1942.71  115.787   45.533   0.7280   43.979   1.3164 1.554119 1.504274 
1 1 1    5    3   27 o   31.168   0.6416  970.220   34.267  966.885   39.335  980.719   69.792   31.076   0.6329   31.259   1.1163 -0.1824894 1.283267 
1 1 1    5    3   28 o   24.828   0.6410  599.263   30.124  562.569   36.556  676.897   53.173   23.691   0.7715   25.964   1.0240 -2.273092 1.282100 
1 1 1    5    3   29 o   10.071   0.6894  101.795   13.842   91.109   19.261  113.208   19.905   9.5232   1.0113   10.619   0.9372 -1.095777 1.378776 
1 1 1    5    3   30 o   47.288   0.6534  2246.85   61.789  2280.19   87.274  2213.35   87.491   47.641   0.9160   46.934   0.9321 0.7072983 1.306790 
1 1 1    5    3   31 o   38.491   0.5886  1488.06   45.305  1465.10   63.977  1511.17   64.165   38.192   0.8376   38.790   0.8271 -0.5980110 1.177111 
1 1 1    5    3   32 o   29.697   0.5393  885.357   32.030  889.838   45.137  880.812   45.458   29.774   0.7580   29.621   0.7673 0.1527824 1.078591 
1 1 1    5    3   33 o   21.507   0.5273  465.187   22.628  429.197   32.001  501.179   32.002   20.671   0.7741   22.344   0.7161 -1.673420 1.054504 
1 1 1    5    3   34 o   25.811   0.5333  672.312   27.338  580.744   38.627  764.209   38.696   24.034   0.8036   27.588   0.7013 -3.553776 1.066583 
1 1 1    5    3   35 o   20.281   0.5274  413.856   21.345  382.586   30.176  445.170   30.197   19.509   0.7734   21.052   0.7172 -1.542883 1.054742 
1 1 1    5    3   36 o   5.4500   1.0428   31.343   11.652   29.384   16.335   33.373   16.625   5.2869   1.4841   5.6132   1.4652 -0.3262858 2.085532 
1 1 1    5    3   37 o   22.328   0.5303  501.642   23.682  505.656   33.441  497.604   33.543   22.419   0.7458   22.238   0.7542 0.1807251 1.060676 
1 1 1    5    3   38 o   17.447   0.5529  306.522   19.294  305.989   27.294  307.054   27.277   17.432   0.7829   17.463   0.7810 -0.3060150E-01 1.105850 
1 1 1    5    3   39 o   8.6336   1.1250  100.408   16.820   32.872   30.119  131.013   20.276   5.8754   2.0665   11.392   0.8899 -5.516337 2.249931 
1 1 1    5    3   40 o   7.1976   1.3000   56.121   18.785   58.144   26.711   54.141   26.421   7.3250   1.8289   7.0701   1.8479 0.2549844 2.599934 
1 1 1    5    3   41 o   15.812   0.8475  259.120   26.393  296.031   36.309  217.769   38.431   17.059   1.0642   14.565   1.3193 2.493858 1.695019 
1 1 1    5    3   42 o   5.4993   1.2203   21.961   18.239 -11.2405   24.997   59.760   26.671   3.6082   1.6292   7.3904   1.8172 -3.782138 2.440540 
1 1 1    5    3   43 o   11.396   0.9411  134.321   21.421  142.450   30.375  126.279   30.213   11.750   1.2926   11.042   1.3681 0.7074909 1.882133 
1 1 1    5    3   44 o   4.2131   1.1838   8.1963   14.233   1.4398   17.224   22.744   25.274   3.3970   1.4460   5.0291   1.8747 -1.632060 2.367546 
1 1 1    5    3   45 f   9.8558   0.8707   98.355   16.462   91.823   20.294  110.922   28.151   9.4365   1.0753   10.275   1.3698 -0.8387251 1.741476 
1 1 1    5    3   46 o   5.7453   0.9587   35.769   12.832   6.5918   18.506   62.790   17.809   3.7281   1.5363   7.7625   1.1471 -4.034451 1.917338 
1 1 1    5    3   47 f   12.410   0.6334  158.708   15.700  165.950   22.051  151.262   22.359   12.708   0.8676   12.112   0.9230 0.5968065 1.266762 
1 1 1    5    3   48 o   5.3466   1.0145   31.850   12.127   14.043   17.215   49.393   17.086   4.0143   1.5358   6.6788   1.3259 -2.664438 2.028952 
1 1 1    5    3   49 o   10.419   0.6843  114.380   14.251  116.548   19.936  112.114   20.380   10.532   0.9465   10.307   0.9887 0.2249880 1.368681 
1 1 1    5    3   50 o   3.3793   0.9918   6.3716   11.017   5.9122   15.674   6.8201   15.489   3.3610   1.4019   3.3975   1.4034 -0.3654170E-01 1.983607 
1 1 1    5    3   51 o   2.8576   0.8944  -3.8367   10.571 -14.0545   14.986   6.2804   14.912   2.4313   1.1522   3.2840   1.3684 -0.8527803 1.788865 
1 1 1    5    3   52 o   4.0747   1.0695   18.786   11.622   20.393   16.509   17.208   16.363   4.1832   1.5227   3.9662   1.5021 0.2170265 2.138923 
1 1 1    5    4    0 o   34.982   0.5367  1224.45   37.548  1197.99   52.816  1251.48   53.390   34.600   0.7632   35.364   0.7549 -0.7641907 1.073468 
1 1 1    5    4    1 o   27.208   0.4913  741.435   26.682  799.181   37.850  684.393   37.619   28.262   0.6696   26.153   0.7192 2.109371 0.9826769 
1 1 1    5    4    2 o   80.263   0.9478  6455.80  152.136  6530.96  215.038  6380.48  215.268   80.732   1.3318   79.794   1.3489 0.9376144 1.895580 
1 1 1    5    4    3 o   74.868   0.8958  5616.16  134.113  5753.34  189.884  5479.62  189.445   75.782   1.2528   73.954   1.2808 1.827644 1.791679 
1 1 1    5    4    4 o   51.868   0.6889  2693.41   71.463  2666.86  100.994  2720.03  101.133   51.612   0.9784   52.125   0.9701 -0.5124817 1.377809 
1 1 1    5    4    5 o   47.161   0.6496  2226.51   61.267  2214.18   86.575  2238.88   86.715   47.030   0.9204   47.292   0.9168 -0.2618675 1.299120 
1 1 1    5    4    6 o   45.615   0.6375  2083.72   58.140  2149.79   82.214  2017.62   82.230   46.340   0.8871   44.891   0.9159 1.448795 1.275049 
1 1 1    5    4    7 o   13.245   0.4560  175.576   12.080  175.764   17.121  175.390   17.048   13.253   0.6459   13.238   0.6439 0.1408005E-01 0.9120443 
1 1 1    5    4    8 o   89.789   1.0483  8106.39  188.244  8055.57  266.198  8157.22  266.237   89.506   1.4870   90.072   1.4779 -0.5659561 2.096553 
1 1 1    5    4    9 o   20.879   0.4756  436.580   19.860  430.633   28.088  442.527   28.086   20.737   0.6772   21.021   0.6680 -0.2848225 0.9512794 
1 1 1    5    4   10 o   86.433   1.0165  7528.16  175.705  7454.72  248.428  7601.67  248.540   86.008   1.4442   86.858   1.4307 -0.8497772 2.032907 
1 1 1    5    4   11 o   38.693   0.5831  1501.10   45.119  1485.69   63.785  1516.54   63.830   38.494   0.8285   38.892   0.8206 -0.3984756 1.166105 
1 1 1    5    4   12 o   24.930   0.4948  622.549   24.668  633.597   34.946  611.577   34.827   25.150   0.6947   24.709   0.7047 0.4414883 0.9896080 
1 1 1    5    4   13 o   37.180   0.5717  1385.88   42.496  1341.84   60.176  1429.69   60.021   36.589   0.8223   37.771   0.7945 -1.181656 1.143468 
1 1 1    5    4   14 o   34.850   0.5543  1216.70   38.637  1221.93   54.645  1211.48   54.637   34.925   0.7823   34.775   0.7856 0.1499710 1.108692 
1 1 1    5    4   15 o   35.305   0.5582  1248.27   39.410  1220.62   55.696  1275.99   55.773   34.913   0.7976   35.697   0.7812 -0.7840767 1.116477 
1 1 1    5    4   16 o   39.245   0.5861  1542.24   45.992  1504.16   64.968  1580.51   65.118   38.759   0.8381   39.731   0.8195 -0.9726372 1.172165 
1 1 1    5    4   17 o   40.649   0.7366  1660.40   56.215  1670.20   68.669  1640.48   97.881   40.844   0.8406   40.454   1.2098 0.3904877 1.473179 
1 1 1    5    4   18 o   45.292   0.7610  2018.82   65.353  1945.97   79.839  2166.74  113.773   44.086   0.9055   46.497   1.2235 -2.410408 1.522081 
1 1 1    5    4   19 o   25.965   0.7240  676.637   37.506  726.402   52.786  625.897   53.301   26.933   0.9800   24.997   1.0661 1.935787 1.448094 
1 1 1    5    4   20 o   5.7726   1.1739   34.601   13.092   0.0000   0.0000   34.601   13.092  ?   ?    5.7726   1.1739      ?      ? 
1 1 1    5    4   21 o   50.891   0.9633  2593.79   98.045   0.0000   0.0000  2593.79   98.045  ?   ?    50.891   0.9633      ?      ? 
1 1 1    5    4   22 o   27.782   1.0617  773.350   58.989   0.0000   0.0000  773.350   58.989  ?   ?    27.782   1.0617      ?      ? 
1 1 1    5    4   23 f   35.289   0.6757  1217.67   45.280  1157.54   55.263  1340.51   78.983   34.003   0.8126   36.576   1.0797 -2.572674 1.351359 
1 1 1    5    4   24 o   38.718   0.8283  1501.31   64.139  1501.31   64.139   0.0000   0.0000   38.718   0.8283  ?   ?       ?      ? 
1 1 1    5    4   25 o   31.782   0.6335  1011.06   40.271  1011.06   40.271   0.0000   0.0000   31.782   0.6335  ?   ?       ?      ? 
1 1 1    5    4   26 o   51.276   0.8408  2744.47   72.841  2844.62   83.979  2440.26  146.364   53.292   0.7879   49.259   1.4856 4.033085 1.681648 
1 1 1    5    4   27 o   29.541   0.6295  865.263   31.932  856.290   36.629  893.676   65.180   29.244   0.6263   29.837   1.0923 -0.5931263 1.259069 
1 1 1    5    4   28 o   26.327   0.6696  703.382   32.733  717.111   39.738  674.404   57.734   26.750   0.7428   25.905   1.1143 0.8442631 1.339190 
1 1 1    5    4   29 o   45.095   0.6365  2041.33   57.397  1985.12   80.946  2098.18   81.398   44.469   0.9101   45.722   0.8901 -1.252541 1.273073 
1 1 1    5    4   30 o   3.5371   1.0238   4.3809   11.553   2.1139   16.613   6.5042   16.077   3.4393   1.4396   3.6349   1.4560 -0.1956115 2.047537 
1 1 1    5    4   31 o   21.398   0.5242  459.499   22.434  453.945   31.594  465.147   31.861   21.268   0.7428   21.529   0.7400 -0.2611065 1.048433 
1 1 1    5    4   32 o   30.570   0.5428  938.143   33.173  903.722   46.708  973.179   47.124   30.002   0.7784   31.137   0.7567 -1.134983 1.085593 
1 1 1    5    4   33 o   19.331   0.5316  376.477   20.434  328.922   28.792  424.733   29.004   18.092   0.7957   20.569   0.7050 -2.477579 1.063124 
1 1 1    5    4   34 o   6.7577   0.9395   49.076   12.289   31.606   17.823   64.910   16.968   5.4949   1.5530   8.0206   1.0578 -2.525724 1.878977 
1 1 1    5    4   35 o   28.449   0.5381  814.333   30.587  843.333   42.932  784.436   43.590   28.968   0.7410   27.930   0.7803 1.037441 1.076134 
1 1 1    5    4   36 o   28.248   0.5372  802.981   30.312  752.122   42.646  854.911   43.093   27.340   0.7799   29.157   0.7390 -1.817654 1.074420 
1 1 1    5    4   37 o   23.346   0.5296  548.433   24.723  560.625   34.999  536.290   34.929   23.606   0.7413   23.086   0.7565 0.5208759 1.059159 
1 1 1    5    4   38 f   6.3836   1.2762   43.777   18.076   22.913   26.959   60.816   24.364   5.2256   1.9385   7.5415   1.6603 -2.315924 2.552316 
1 1 1    5    4   39 o   16.760   0.8199  291.534   26.871  233.973   39.317  341.990   36.810   15.140   1.2984   18.380   1.0014 -3.239857 1.639700 
1 1 1    5    4   40 o   6.1727   1.2065   41.567   15.073   35.173   25.906   44.840   18.533   5.8639   1.9179   6.4815   1.4642 -0.6176281 2.412925 
1 1 1    5    4   41 o   23.786   0.7721  574.486   36.556  501.405   50.341  656.011   53.170   22.173   1.1352   25.399   1.0467 -3.226225 1.544126 
1 1 1    5    4   42 o   13.140   0.9061  177.954   23.727  184.961   32.650  170.112   34.541   13.433   1.2153   12.847   1.3443 0.5855198 1.812160 
1 1 1    5    4   43 o   7.9718   1.1974   69.223   18.498   64.848   25.698   73.928   26.650   7.6988   1.7131   8.2449   1.6733 -0.5461388 2.394730 
1 1 1    5    4   44 o   13.242   0.7988  186.829   19.589  199.044   24.099  163.041   33.632   13.984   0.8617   12.499   1.3454 1.484496 1.597650 
1 1 1    5    4   45 o   13.324   0.7587  186.473   18.984  193.638   23.450  172.847   32.337   13.778   0.8510   12.870   1.2563 0.9085283 1.517365 
1 1 1    5    4   46 o   4.0673   1.0199   11.041   12.119   29.324   16.954  -8.0637   17.330   5.1646   1.5315   2.9700   1.3473 2.194576 2.039770 
1 1 1    5    4   47 o   4.3120   1.0811   18.511   11.682   19.006   16.613   18.026   16.429   4.3504   1.5342   4.2737   1.5237 0.7664585E-01 2.162294 
1 1 1    5    4   48 o   4.6404   1.0709   22.738   12.072   11.791   17.212   33.338   16.937   3.8705   1.5205   5.4102   1.5085 -1.539740 2.141845 
1 1 1    5    4   49 o   9.6329   0.7257   98.166   13.935   87.774   19.278  109.536   20.165   9.0811   1.0615   10.185   0.9900 -1.103638 1.451447 
1 1 1    5    4   50 o   9.1064   0.7397   89.135   13.410   96.950   18.799   81.038   19.136   9.5489   0.9843   8.6638   1.1044 0.8851480 1.479366 
1 1 1    5    4   51 o   5.2450   1.0376   33.352   11.383   37.114   15.878   29.374   16.326   5.5680   1.4210   4.9220   1.5124 0.6460938 2.075237 
1 1 1    5    4   52 o   7.3371   0.8783   62.037   12.554   55.832   17.621   68.435   17.891   6.8600   1.3323   7.8143   1.1448 -0.9543667 1.756577 
1 1 1    5    5    0 o   19.908   0.4441  396.505   17.681  397.229   24.898  395.769   25.113   19.926   0.6248   19.889   0.6313 0.3673363E-01 0.8881879 
1 1 1    5    5    1 o   20.860   0.4562  435.418   19.028  427.093   26.981  443.656   26.838   20.661   0.6529   21.058   0.6372 -0.3970642 0.9123583 
1 1 1    5    5    2 o   50.444   0.6694  2547.31   67.533  2530.40   95.460  2564.26   95.553   50.276   0.9494   50.612   0.9440 -0.3356171 1.338800 
1 1 1    5    5    3 o   99.232   1.1360  9878.23  225.457  9850.47  319.000  9905.93  318.688   99.092   1.6096   99.372   1.6035 -0.2797165 2.272029 
1 1 1    5    5    4 o   39.617   0.5882  1571.00   46.599  1544.88   65.899  1597.12   65.904   39.287   0.8387   39.946   0.8249 -0.6592560 1.176380 
1 1 1    5    5    5 o   69.533   0.8492  4845.01  118.100  4837.95  166.976  4852.07  167.060   69.482   1.2016   69.584   1.2004 -0.1014709 1.698468 
1 1 1    5    5    6 o   23.724   0.4875  563.981   23.089  525.860   32.667  602.032   32.637   22.921   0.7126   24.526   0.6653 -1.605413 0.9749293 
1 1 1    5    5    7 o   16.700   0.4649  280.568   15.417  318.583   21.780  242.394   21.826   17.841   0.6104   15.560   0.7014 2.281087 0.9297730 
1 1 1    5    5    8 o   19.573   0.4703  383.674   18.409  390.855   26.000  376.456   26.068   19.757   0.6580   19.389   0.6722 0.3678818 0.9406530 
1 1 1    5    5    9 o   37.154   0.5720  1383.74   42.500  1400.16   60.091  1367.31   60.118   37.375   0.8039   36.933   0.8139 0.4421310 1.143947 
1 1 1    5    5   10 o   23.731   0.4889  564.232   23.200  576.956   32.840  551.554   32.779   23.998   0.6842   23.463   0.6985 0.5351505 0.9778024 
1 1 1    5    5   11 o   24.015   0.4897  577.750   23.519  565.729   33.191  589.871   33.331   23.764   0.6983   24.267   0.6868 -0.5024624 0.9794582 
1 1 1    5    5   12 o   18.889   0.4725  357.547   17.833  338.498   25.196  376.667   25.242   18.384   0.6853   19.394   0.6508 -1.010283 0.9450437 
1 1 1    5    5   13 o   34.780   0.5553  1212.30   38.613  1248.52   54.648  1176.20   54.567   35.300   0.7741   34.260   0.7964 1.039577 1.110569 
1 1 1    5    5   14 f   47.378   0.6508  2249.57   61.671  2263.35   87.203  2235.78   87.231   47.524   0.9175   47.233   0.9234 0.2909317 1.301695 
1 1 1    5    5   15 o   18.963   0.4771  359.955   18.090  369.178   25.599  350.753   25.569   19.206   0.6664   18.720   0.6829 0.4858189 0.9542220 
1 1 1    5    5   16 o   35.427   0.5587  1256.53   39.582  1272.52   55.935  1240.49   56.020   35.653   0.7844   35.201   0.7957 0.4520531 1.117359 
1 1 1    5    5   17 f   14.454   0.5938  206.469   16.308  200.820   20.005  217.661   28.156   14.166   0.7061   14.743   0.9549 -0.5772190 1.187611 
1 1 1    5    5   18 o   31.804   0.6699  1024.25   39.808  1045.73   48.602  980.469   69.391   32.324   0.7518   31.284   1.1090 1.040102 1.339828 
1 1 1    5    5   19 o   37.913   0.7170  1448.75   50.900  1466.26   62.120  1412.99   88.793   38.273   0.8115   37.552   1.1823 0.7217445 1.433995 
1 1 1    5    5   20 o   34.097   0.7832  1163.62   53.412   0.0000   0.0000  1163.62   53.412  ?   ?    34.097   0.7832      ?      ? 
1 1 1    5    5   21 o   19.003   0.6979  361.402   26.525   0.0000   0.0000  361.402   26.525  ?   ?    19.003   0.6979      ?      ? 
1 1 1    5    5   22 o   53.115   0.9960  2826.12  105.804   0.0000   0.0000  2826.12  105.804  ?   ?    53.115   0.9960      ?      ? 
1 1 1    5    5   23 f   13.667   0.7438  186.973   20.332  186.973   20.332   0.0000   0.0000   13.667   0.7438  ?   ?       ?      ? 
1 1 1    5    5   24 o   21.043   0.5863  443.132   24.676  443.132   24.676   0.0000   0.0000   21.043   0.5863  ?   ?       ?      ? 
1 1 1    5    5   25 o   4.8989   1.3521   24.835   13.681   24.835   13.681   0.0000   0.0000   4.8989   1.3521  ?   ?       ?      ? 
1 1 1    5    5   26 o   62.841   0.9243  4000.62   99.681  4033.57  114.857  3900.09  200.652   63.443   0.9052   62.240   1.6119 1.202587 1.848696 
1 1 1    5    5   27 f   41.672   0.7563  1751.35   59.135  1766.31   72.251  1720.99  102.922   41.972   0.8607   41.371   1.2439 0.6009445 1.512625 
1 1 1    5    5   28 o   10.663   0.8291  112.637   16.432  109.821   19.746  118.979   29.631   10.460   0.9438   10.866   1.3634 -0.4059629 1.658231 
1 1 1    5    5   29 o   22.579   0.5260  511.194   23.753  516.364   33.642  506.055   33.543   22.693   0.7412   22.465   0.7466 0.2281170 1.052040 
1 1 1    5    5   30 o   37.319   0.5819  1398.65   43.404  1333.66   61.222  1464.33   61.545   36.444   0.8399   38.194   0.8057 -1.749992 1.163893 
1 1 1    5    5   31 o   32.490   0.5544  1059.86   36.019  1037.45   50.753  1082.61   51.127   32.143   0.7895   32.837   0.7785 -0.6941147 1.108766 
1 1 1    5    5   32 o   28.958   0.5365  842.037   31.061  814.006   43.933  870.054   43.921   28.475   0.7714   29.442   0.7459 -0.9677544 1.073064 
1 1 1    5    5   33 o   20.476   0.5218  421.171   21.366  414.842   30.280  427.447   30.153   20.322   0.7450   20.630   0.7308 -0.3081818 1.043594 
1 1 1    5    5   34 o   24.655   0.5272  610.504   25.997  608.567   36.769  612.441   36.761   24.616   0.7469   24.694   0.7443 -0.7859421E-01 1.054415 
1 1 1    5    5   35 o   18.751   0.5315  353.497   19.932  348.691   28.101  358.363   28.276   18.622   0.7545   18.879   0.7489 -0.2572613 1.063064 
1 1 1    5    5   36 o   23.401   0.5260  550.734   24.617  539.132   34.663  562.540   34.966   23.152   0.7486   23.651   0.7392 -0.4989796 1.052070 
1 1 1    5    5   37 o   30.365   0.5466  928.065   33.190  915.709   46.797  940.571   47.081   30.161   0.7758   30.569   0.7701 -0.4081783 1.093104 
1 1 1    5    5   38 o   27.529   0.6573  754.970   34.222  797.512   59.643  734.090   41.784   28.058   1.0628   27.001   0.7737 1.056982 1.314658 
1 1 1    5    5   39 o   34.404   0.7238  1219.96   46.398  1140.56   80.629  1259.28   56.734   33.466   1.2046   35.342   0.8026 -1.876549 1.447547 
1 1 1    5    5   40 o   11.238   0.8427  121.906   17.768  148.605   32.328  110.350   21.268   12.044   1.3420   10.432   1.0194 1.612653 1.685324 
1 1 1    5    5   41 o   22.960   0.7801  539.408   35.662  574.200   49.312  501.262   51.635   23.764   1.0376   22.155   1.1653 1.608343 1.560257 
1 1 1    5    5   42 o   6.8318   1.2778   49.225   19.206   22.246   26.509   79.034   27.865   5.1143   1.9173   8.5494   1.6895 -3.435157 2.555508 
1 1 1    5    5   43 o   7.2896   1.3530   56.691   18.999   56.691   18.999   0.0000   0.0000   7.2896   1.3530  ?   ?       ?      ? 
1 1 1    5    5   44 o   25.987   0.6564  679.211   32.392  657.263   39.702  722.904   56.017   25.448   0.7801   26.526   1.0559 -1.078318 1.312800 
1 1 1    5    5   45 o   12.105   0.7955  154.762   18.081  161.160   22.358  142.669   30.738   12.553   0.8905   11.658   1.3183 0.8952894 1.590945 
1 1 1    5    5   46 o   16.794   0.5688  288.018   19.100  294.426   27.076  281.670   26.949   16.983   0.7971   16.605   0.8115 0.3781128 1.137520 
1 1 1    5    5   47 o   9.1879   0.7654   88.138   14.011   78.354   19.495   98.592   20.151   8.6440   1.1277   9.7318   1.0353 -1.087769 1.530857 
1 1 1    5    5   48 o   4.6080   0.9346   18.249   11.799   45.669   16.665  -9.3120   16.707   6.3918   1.3461   2.8242   1.2968 3.567608 1.869174 
1 1 1    5    5   49 o   8.4856   0.7680   76.927   12.989   84.945   18.560   69.230   18.184   8.9427   1.0377   8.0285   1.1325 0.9141970 1.536035 
1 1 1    5    5   50 o   3.7996   1.0396   13.037   11.340   9.1763   15.967   16.966   16.108   3.5506   1.4408   4.0487   1.4991 -0.4980774 2.079223 
1 1 1    5    5   51 o   4.5586   1.0598   24.166   11.651   14.986   16.369   33.592   16.587   3.8744   1.4937   5.2428   1.5038 -1.368336 2.119548 
1 1 1    5    6    0 o   51.083   0.6689  2613.17   68.301  2513.58   96.519  2713.06   96.665   50.106   0.9631   52.059   0.9284 -1.952408 1.337758 
1 1 1    5    6    1 o   17.509   0.4418  306.719   15.469  304.231   21.885  309.203   21.867   17.438   0.6275   17.580   0.6219 -0.1419849 0.8835009 
1 1 1    5    6    2 o   84.806   0.9893  7210.97  167.787  7159.34  237.378  7262.51  237.195   84.502   1.4046   85.111   1.3935 -0.6084671 1.978516 
1 1 1    5    6    3 o   41.204   0.5960  1699.56   49.112  1716.59   69.482  1682.55   69.427   41.411   0.8389   40.998   0.8467 0.4130287 1.191949 
1 1 1    5    6    4 o   55.144   0.7150  3046.05   78.843  3114.94  111.665  2977.56  111.337   55.766   1.0012   54.521   1.0210 1.245369 1.429999 
1 1 1    5    6    5 o   35.399   0.5598  1256.47   39.546  1159.84   55.920  1353.15   55.933   34.033   0.8215   36.764   0.7607 -2.730503 1.119644 
1 1 1    5    6    6 o   21.738   0.4770  473.130   20.735  483.978   29.329  462.291   29.318   21.987   0.6670   21.488   0.6822 0.4988136 0.9540460 
1 1 1    5    6    7 o   51.632   0.6885  2673.62   71.092  2657.70  100.469  2689.59  100.609   51.478   0.9759   51.786   0.9714 -0.3085976 1.376911 
1 1 1    5    6    8 o   33.367   0.5446  1115.69   36.343  1104.12   51.337  1127.32   51.455   33.193   0.7733   33.540   0.7671 -0.3475456 1.089224 
1 1 1    5    6    9 o   51.714   0.6890  2684.11   71.262  2668.85  100.799  2699.36  100.762   51.566   0.9774   51.861   0.9715 -0.2950172 1.378040 
1 1 1    5    6   10 o   49.482   0.6692  2456.63   66.228  2434.94   93.687  2478.29   93.636   49.263   0.9509   49.701   0.9420 -0.4381485 1.338487 
1 1 1    5    6   11 o   44.222   0.6256  1960.82   55.324  1939.18   78.283  1982.41   78.197   43.977   0.8900   44.466   0.8793 -0.4889069 1.251122 
1 1 1    5    6   12 o   42.747   0.6136  1832.17   52.455  1869.32   74.182  1795.03   74.183   43.182   0.8590   42.313   0.8766 0.8689842 1.227294 
1 1 1    5    6   13 o   5.5875   0.6614   31.838   7.1801   27.378   10.022   36.542   10.292   5.1362   1.0116   6.0388   0.8522 -0.9026113 1.322705 
1 1 1    5    6   14 o   90.763   1.0559  8277.78  191.674  8247.56  271.017  8308.02  271.120   90.596   1.4957   90.929   1.4908 -0.3328934 2.111830 
1 1 1    5    6   15 o   57.280   0.7367  3288.43   84.356  3395.55  119.239  3181.10  119.356   58.216   1.0241   56.344   1.0592 1.872063 1.473305 
1 1 1    5    6   16 o   55.704   0.7214  3108.77   80.345  3020.11  113.512  3197.79  113.737   54.906   1.0337   56.501   1.0065 -1.594677 1.442764 
1 1 1    5    6   17 o   16.794   0.5918  281.943   18.688  281.195   22.810  283.469   32.590   16.763   0.6804   16.825   0.9685 -0.6171036E-01 1.183596 
1 1 1    5    6   18 o   9.2246   0.6922   85.718   11.998   86.711   14.691   83.729   20.794   9.3076   0.7892   9.1417   1.1373 0.1659222 1.384307 
1 1 1    5    6   19 o   38.698   0.7243  1509.88   52.480  1529.03   64.053  1470.78   91.537   39.084   0.8194   38.312   1.1946 0.7719574 1.448633 
1 1 1    5    6   20 o   57.081   1.0360  3263.58  118.272   0.0000   0.0000  3263.58  118.272  ?   ?    57.081   1.0360      ?      ? 
1 1 1    5    6   21 o   22.364   0.7073  500.600   31.637   0.0000   0.0000  500.600   31.637  ?   ?    22.364   0.7073      ?      ? 
1 1 1    5    6   22 o   27.694   0.7486  767.688   41.462   0.0000   0.0000  767.688   41.462  ?   ?    27.694   0.7486      ?      ? 
1 1 1    5    6   23 o   81.577   1.1095  6671.38  181.020  6671.38  181.020   0.0000   0.0000   81.577   1.1095  ?   ?       ?      ? 
1 1 1    5    6   24 o   28.150   0.6074  793.080   34.199  793.080   34.199   0.0000   0.0000   28.150   0.6074  ?   ?       ?      ? 
1 1 1    5    6   25 o   38.344   0.6784  1471.97   52.027  1471.97   52.027   0.0000   0.0000   38.344   0.6784  ?   ?       ?      ? 
1 1 1    5    6   26 o   12.531   0.6280  145.921   14.706  127.794   17.466  190.055   27.254   11.295   0.7732   13.767   0.9898 -2.472112 1.256006 
1 1 1    5    6   27 o   14.278   0.6346  205.181   16.217  206.069   19.096  202.885   30.714   14.343   0.6657   14.212   1.0806 0.1308632 1.269157 
1 1 1    5    6   28 o   19.588   0.6435  373.060   23.823  350.458   28.869  421.307   42.179   18.697   0.7720   20.479   1.0298 -1.782566 1.287077 
1 1 1    5    6   29 o   14.916   0.7210  228.117   19.976  236.241   24.368  211.473   34.880   15.345   0.7940   14.487   1.2038 0.8574743 1.442086 
1 1 1    5    6   30 o   8.1132   0.7972   66.198   12.914   71.897   18.689   60.990   17.865   8.4479   1.1061   7.7785   1.1484 0.6694031 1.594439 
1 1 1    5    6   31 o   11.010   0.6478  121.869   14.260  117.425   19.995  126.467   20.342   10.805   0.9253   11.215   0.9069 -0.4095688 1.295616 
1 1 1    5    6   32 o   11.080   0.6412  123.484   14.200  128.869   20.163  118.186   20.002   11.321   0.8905   10.839   0.9227 0.4815569 1.282316 
1 1 1    5    6   33 o   9.8719   0.7069   98.803   13.849   85.096   19.633  112.378   19.538   9.1808   1.0692   10.563   0.9248 -1.382192 1.413718 
1 1 1    5    6   34 o   11.083   0.6525  124.073   14.409  134.241   20.173  113.482   20.588   11.552   0.8732   10.614   0.9698 0.9379816 1.304987 
1 1 1    5    6   35 o   8.2697   0.7971   69.266   13.183   68.915   18.723   69.611   18.566   8.2482   1.1350   8.2912   1.1196 -0.4299831E-01 1.594271 
1 1 1    5    6   36 o   4.4873   1.0591   18.831   11.500   11.199   16.200   26.584   16.329   3.9168   1.4919   5.0577   1.5037 -1.140950 2.118237 
1 1 1    5    6   37 o   3.7254   1.0542   7.2606   11.919   8.4723   16.941   6.0730   16.771   3.8021   1.5037   3.6487   1.4780 0.1534343 2.108482 
1 1 1    5    6   38 o   40.936   0.7585  1694.63   58.355  1708.58  101.791  1687.80   71.221   40.968   1.2423   40.903   0.8706 0.6568909E-01 1.517002 
1 1 1    5    6   39 o   19.741   0.6660  392.865   24.762  398.305   43.089  390.182   30.256   19.805   1.0878   19.677   0.7688 0.1280556 1.332071 
1 1 1    5    6   40 o   27.634   0.7702  769.969   42.567   0.0000   0.0000  769.969   42.567  ?   ?    27.634   0.7702      ?      ? 
1 1 1    5    6   41 o   13.722   0.9007  193.557   23.996  137.560   32.845  257.662   35.143   11.546   1.4224   15.899   1.1052 -4.353631 1.801304 
1 1 1    5    6   42 o   12.719   0.9221  166.233   23.202  135.463   31.864  200.964   33.853   11.443   1.3922   13.995   1.2094 -2.552008 1.844204 
1 1 1    5    6   43 o   7.6042   1.1481   67.479   16.062   76.396   19.377   47.892   28.717   8.6243   1.1234   6.5841   2.0025 2.040198 2.296108 
1 1 1    5    6   44 o   7.7628   1.0913   68.499   15.686   76.495   19.499   53.840   26.404   8.6082   1.1326   6.9175   1.8657 1.690725 2.182560 
1 1 1    5    6   45 o   15.165   0.6879  228.348   20.086  208.339   24.789  266.592   34.272   14.274   0.8683   16.057   1.0672 -1.782575 1.375869 
1 1 1    5    6   46 o   6.3167   1.0341   44.910   13.010   32.183   18.664   56.938   18.145   5.3833   1.6093   7.2501   1.2991 -1.866810 2.068170 
1 1 1    5    6   47 o   13.135   0.6128  177.877   16.042  160.215   22.564  195.930   22.812   12.457   0.9057   13.812   0.8258 -1.355326 1.225616 
1 1 1    5    6   48 o   11.298   0.6677  134.391   14.800  104.571   20.760  165.205   21.104   9.9600   1.0422   12.635   0.8351 -2.675516 1.335480 
1 1 1    5    6   49 o   3.6913   1.0343   10.598   11.480   14.549   15.953   6.3553   16.532   3.9179   1.4833   3.4646   1.4420 0.4533603 2.068679 
1 1 1    5    6   50 o   9.5741   0.7245   98.379   13.803   86.255   19.203  111.339   19.854   8.9308   1.0751   10.217   0.9716 -1.286572 1.449061 
1 1 1    5    6   51 o   6.3490   1.0035   48.385   12.422   50.585   17.286   46.036   17.864   6.5416   1.3653   6.1564   1.4709 0.3852024 2.006929 
1 1 1    5    7    0 o   10.176   0.4257  103.617   8.6594  107.868   12.310   99.453   12.184   10.383   0.5928   9.9697   0.6110 0.4133949 0.8513210 
1 1 1    5    7    1 o   19.923   0.4511  397.927   17.924  362.856   25.337  433.058   25.359   19.042   0.6653   20.804   0.6095 -1.761869 0.9022756 
1 1 1    5    7    2 o   18.889   0.4517  357.159   17.060  349.048   24.234  365.129   24.021   18.676   0.6488   19.101   0.6288 -0.4258289 0.9034995 
1 1 1    5    7    3 o   46.801   0.6414  2194.18   60.028  2161.13   84.896  2227.23   84.889   46.448   0.9139   47.154   0.9001 -0.7061615 1.282735 
1 1 1    5    7    4 o   19.733   0.4643  389.935   18.320  379.376   25.964  400.403   25.852   19.467   0.6669   20.000   0.6463 -0.5328655 0.9286857 
1 1 1    5    7    5 o   43.386   0.6183  1886.56   53.650  1870.13   75.960  1902.91   75.787   43.197   0.8792   43.575   0.8696 -0.3779869 1.236642 
1 1 1    5    7    6 o   58.126   0.7457  3391.03   86.687  3377.54  122.566  3404.53  122.622   58.010   1.0564   58.242   1.0527 -0.2320976 1.491372 
1 1 1    5    7    7 o   30.329   0.5244  921.833   31.805  938.039   44.918  905.537   45.041   30.597   0.7340   30.061   0.7492 0.5359898 1.048815 
1 1 1    5    7    8 o   50.901   0.6829  2601.15   69.485  2503.52   98.233  2698.91   98.300   49.942   0.9835   51.861   0.9477 -1.919140 1.365793 
1 1 1    5    7    9 o   35.365   0.5590  1253.62   39.536  1244.39   55.939  1262.83   55.885   35.235   0.7938   35.496   0.7872 -0.2607803 1.117948 
1 1 1    5    7   10 o   9.9695   0.4828   99.550   9.6215   95.430   13.540  103.753   13.675   9.7609   0.6936   10.178   0.6718 -0.4172688 0.9655731 
1 1 1    5    7   11 o   25.633   0.4990  658.960   25.534  611.726   36.097  706.264   36.124   24.711   0.7304   26.555   0.6802 -1.844046 0.9980498 
1 1 1    5    7   12 o   53.610   0.7043  2882.71   75.505  2845.05  106.776  2920.38  106.786   53.259   1.0024   53.961   0.9895 -0.7025642 1.408511 
1 1 1    5    7   13 o   60.770   0.7691  3703.15   93.472  3671.17  132.163  3735.16  132.217   60.507   1.0921   61.034   1.0832 -0.5264816 1.538168 
1 1 1    5    7   14 o   46.302   0.6421  2147.41   59.450  2183.85   84.019  2110.86   84.132   46.696   0.8996   45.908   0.9163 0.7883224 1.284119 
1 1 1    5    7   15 o   55.107   0.7174  3042.13   79.068  3034.25  111.716  3050.03  111.922   55.035   1.0150   55.178   1.0142 -0.1430016 1.434818 
1 1 1    5    7   16 o   35.421   0.6840  1248.86   45.638  1234.20   55.679  1278.89   79.666   35.114   0.7928   35.727   1.1149 -0.6131248 1.368079 
1 1 1    5    7   17 o   53.064   0.8697  2847.12   86.390  2894.98  105.536  2749.92  150.401   53.767   0.9814   52.361   1.4362 1.406433 1.739498 
1 1 1    5    7   18 o   66.999   1.0117  4499.79  127.552  4495.25  155.888  4509.00  221.870   66.981   1.1637   67.016   1.6553 -0.3527832E-01 2.023434 
1 1 1    5    7   19 o   59.427   1.0696  3543.18  127.080  3423.19  179.033  3665.03  180.411   58.410   1.5325   60.444   1.4924 -2.033253 2.139139 
1 1 1    5    7   20 o   79.771   1.3392  6382.30  213.659   0.0000   0.0000  6382.30  213.659  ?   ?    79.771   1.3392      ?      ? 
1 1 1    5    7   21 o   43.439   0.8856  1889.57   76.936   0.0000   0.0000  1889.57   76.936  ?   ?    43.439   0.8856      ?      ? 
1 1 1    5    7   22 o   27.690   0.6565  780.356   33.894  803.743   41.407  732.871   59.003   28.337   0.7306   27.043   1.0909 1.294064 1.312986 
1 1 1    5    7   23 o   34.923   0.6460  1220.73   45.118  1220.73   45.118   0.0000   0.0000   34.923   0.6460  ?   ?       ?      ? 
1 1 1    5    7   24 f   18.853   0.6056  355.753   22.834  355.753   22.834   0.0000   0.0000   18.853   0.6056  ?   ?       ?      ? 
1 1 1    5    7   25 o   44.456   0.7276  1979.05   64.689  1979.05   64.689   0.0000   0.0000   44.456   0.7276  ?   ?       ?      ? 
1 1 1    5    7   26 o   35.224   0.6668  1256.55   40.362  1268.55   46.550  1220.18   81.021   35.592   0.6539   34.856   1.1622 0.7365036 1.333561 
1 1 1    5    7   27 o   45.482   0.7450  2080.71   58.249  2083.64   67.056  2071.70  117.581   45.598   0.7353   45.365   1.2959 0.2328568 1.490000 
1 1 1    5    7   28 o   11.573   0.7433  133.845   14.858  133.098   17.115  136.129   29.939   11.522   0.7427   11.623   1.2879 -0.1010914 1.486681 
1 1 1    5    7   29 o   36.820   0.6972  1333.11   48.472  1275.95   58.884  1453.26   85.368   35.653   0.8258   37.988   1.1236 -2.335445 1.394439 
1 1 1    5    7   30 o   22.801   0.5219  523.733   23.664  460.224   33.503  586.960   33.429   21.411   0.7824   24.191   0.6910 -2.779358 1.043805 
1 1 1    5    7   31 o   39.402   0.5937  1559.71   46.782  1560.11   66.017  1559.29   66.303   39.407   0.8376   39.396   0.8415 0.1120758E-01 1.187323 
1 1 1    5    7   32 o   30.937   0.5470  961.413   33.843  966.827   47.729  955.938   47.993   31.026   0.7692   30.849   0.7779 0.1767464 1.093958 
1 1 1    5    7   33 o   10.385   0.6571  108.881   13.615  103.445   19.605  113.945   18.922   10.131   0.9676   10.639   0.8892 -0.5081444 1.314122 
1 1 1    5    7   34 o   32.673   0.5559  1072.98   36.326  1064.58   51.098  1081.56   51.652   32.544   0.7851   32.802   0.7873 -0.2578850 1.111861 
1 1 1    5    7   35 o   12.344   0.6121  153.520   15.108  148.273   21.230  158.904   21.503   12.130   0.8751   12.559   0.8561 -0.4294109 1.224227 
1 1 1    5    7   36 o   19.116   0.5359  367.703   20.482  381.341   29.107  354.328   28.826   19.469   0.7475   18.764   0.7681 0.7054100 1.071827 
1 1 1    5    7   37 o   11.592   0.8086  134.204   17.527  142.428   31.251  130.430   21.171   11.818   1.3221   11.365   0.9314 0.4532852 1.617243 
1 1 1    5    7   38 o   6.3236   1.0428   50.511   15.050  -1.7861   27.390   73.132   18.014   4.1518   1.7960   8.4953   1.0602 -4.343493 2.085588 
1 1 1    5    7   39 o   5.0274   1.2401   23.713   14.483   22.409   26.688   24.257   17.243   5.1691   1.9265   4.8857   1.5619 0.2834582 2.480129 
1 1 1    5    7   40 o   32.203   0.6845  1050.95   41.843  1052.53   71.415  1050.13   51.634   32.152   1.1106   32.254   0.8004 -0.1021004 1.368984 
1 1 1    5    7   41 o   4.4467   1.2585   10.297   17.067   3.4477   22.930   18.804   25.555   3.9946   1.6828   4.8988   1.8719 -0.9041975 2.517068 
1 1 1    5    7   42 o   12.643   0.9146  164.617   23.112  161.326   32.045  168.186   33.366   12.515   1.2803   12.771   1.3063 -0.2556620 1.829101 
1 1 1    5    7   43 o   4.6524   1.2140   13.477   14.800   2.8517   18.080   35.057   25.766   3.5450   1.4938   5.7597   1.9141 -2.214649 2.428056 
1 1 1    5    7   44 o   8.4861   1.0750   83.078   16.175   93.214   19.798   62.734   28.050   9.5228   1.0395   7.4494   1.8820 2.073442 2.150045 
1 1 1    5    7   45 o   4.5410   1.1926   18.430   13.954   16.792   17.359   21.421   23.459   4.2620   1.5599   4.8201   1.8043 -0.5581317 2.385110 
1 1 1    5    7   46 o   7.2655   1.1180   60.571   15.257   65.181   18.677   51.325   26.449   7.8831   1.1846   6.6479   1.8963 1.235248 2.235927 
1 1 1    5    7   47 o   12.667   0.6180  165.479   15.648  158.249   21.997  172.885   22.265   12.380   0.8884   12.953   0.8594 -0.5729532 1.236073 
1 1 1    5    7   48 o   12.341   0.6312  158.776   15.577  158.248   22.205  159.288   21.856   12.316   0.9015   12.366   0.8837 -0.5045891E-01 1.262403 
1 1 1    5    7   49 o   3.0956   0.9522  -0.2935   11.154   5.5640   16.026  -5.7974   15.534   3.3802   1.4143   2.8110   1.2753 0.5691965 1.904403 
1 1 1    5    7   50 o   4.6803   1.0096   24.682   11.634   7.8587   16.701   40.541   16.215   3.5018   1.4527   5.8588   1.4025 -2.357029 2.019218 
1 1 1    5    7   51 o   4.1056   1.0367   17.681   11.393   7.2922   15.757   29.062   16.492   3.3639   1.4046   4.8473   1.5251 -1.483389 2.073348 
1 1 1    5    8    0 o   55.504   0.7053  3088.79   78.286  3037.79  110.813  3139.60  110.613   55.045   1.0066   55.963   0.9883 -0.9173584 1.410619 
1 1 1    5    8    1 o   38.577   0.5643  1491.07   43.523  1542.13   61.600  1440.18   61.501   39.238   0.7850   37.916   0.8110 1.321369 1.128669 
1 1 1    5    8    2 o   21.358   0.4622  456.732   19.740  454.847   28.052  458.580   27.783   21.314   0.6581   21.402   0.6491 -0.8764458E-01 0.9243174 
1 1 1    5    8    3 f   63.240   0.7855  4014.26   99.352  4022.40  140.637  4006.16  140.374   63.304   1.1108   63.176   1.1110 0.1280174 1.571035 
1 1 1    5    8    4 o   22.000   0.4743  484.885   20.860  471.640   29.576  497.996   29.425   21.701   0.6815   22.300   0.6598 -0.5991688 0.9485136 
1 1 1    5    8    5 o   33.785   0.5450  1143.83   36.819  1168.71   52.249  1119.29   51.894   34.150   0.7650   33.419   0.7764 0.7308807 1.089956 
1 1 1    5    8    6 o   37.861   0.5762  1437.28   43.626  1410.65   61.741  1463.82   61.653   37.510   0.8230   38.212   0.8067 -0.7023201 1.152436 
1 1 1    5    8    7 o   34.892   0.5544  1220.36   38.692  1214.68   54.713  1226.04   54.724   34.811   0.7859   34.974   0.7824 -0.1626625 1.108900 
1 1 1    5    8    8 o   22.016   0.4804  486.032   21.120  453.734   29.861  518.360   29.874   21.282   0.7015   22.750   0.6566 -1.467678 0.9608636 
1 1 1    5    8    9 o   29.752   0.5210  886.792   31.002  888.413   43.905  885.180   43.784   29.779   0.7372   29.725   0.7365 0.5419159E-01 1.042035 
1 1 1    5    8   10 o   46.967   0.6482  2212.50   60.871  2162.22   86.129  2262.69   86.039   46.432   0.9275   47.501   0.9056 -1.069748 1.296312 
1 1 1    5    8   11 o   39.781   0.5910  1586.08   47.015  1624.73   66.514  1547.48   66.464   40.267   0.8259   39.296   0.8457 0.9709396 1.182089 
1 1 1    5    8   12 o   34.320   0.5512  1179.61   37.836  1191.16   53.500  1168.07   53.516   34.489   0.7756   34.152   0.7835 0.3364029 1.102471 
1 1 1    5    8   13 o   27.094   0.5071  734.807   27.479  733.962   38.862  735.652   38.860   27.078   0.7176   27.109   0.7167 -0.3117752E-01 1.014211 
1 1 1    5    8   14 o   18.436   0.4793  340.757   17.607  376.796   25.015  305.370   24.787   19.404   0.6446   17.467   0.7095 1.937050 0.9586071 
1 1 1    5    8   15 o   62.707   0.7855  3940.23   98.505  3868.56  139.239  4012.04  139.376   62.135   1.1205   63.279   1.1013 -1.143856 1.571061 
1 1 1    5    8   16 o   16.402   0.6024  273.546   18.395  281.320   22.433  257.591   32.138   16.767   0.6690   16.038   1.0019 0.7292728 1.204748 
1 1 1    5    8   17 o   31.426   0.6732  1005.09   39.401  1035.06   48.081  943.809   68.747   32.159   0.7475   30.693   1.1199 1.465984 1.346479 
1 1 1    5    8   18 o   38.700   0.7247  1507.92   52.481  1522.90   63.974  1477.10   91.772   39.006   0.8200   38.395   1.1951 0.6111794 1.449401 
1 1 1    5    8   19 o   35.076   0.7040  1262.77   45.986  1146.10   79.469  1321.51   56.386   33.817   1.1750   36.335   0.7759 -2.517952 1.408049 
1 1 1    5    8   20 o   7.4960   1.0001   56.288   14.993   0.0000   0.0000   56.288   14.993  ?   ?    7.4960   1.0001      ?      ? 
1 1 1    5    8   21 o  112.590   1.8177 12825.26  409.152 13171.62  576.757 12474.37  580.518  114.142   2.5265  111.037   2.6141 3.104736 3.635444 
1 1 1    5    8   22 o   38.779   0.7220  1507.09   52.441  1507.31   63.821  1506.64   92.012   38.798   0.8225   38.760   1.1869 0.3712082E-01 1.444053 
1 1 1    5    8   23 o   18.832   0.6222  353.679   22.189  350.411   27.236  360.128   38.263   18.708   0.7279   18.956   1.0093 -0.2474289 1.244366 
1 1 1    5    8   24 o   31.141   0.6245  970.734   38.895  970.734   38.895   0.0000   0.0000   31.141   0.6245  ?   ?       ?      ? 
1 1 1    5    8   25 f   15.813   0.6231  250.314   19.706  250.314   19.706   0.0000   0.0000   15.813   0.6231  ?   ?       ?      ? 
1 1 1    5    8   26 o   34.059   0.6441  1161.82   43.876  1161.82   43.876   0.0000   0.0000   34.059   0.6441  ?   ?       ?      ? 
1 1 1    5    8   27 o   34.253   0.6548  1182.94   38.618  1188.33   44.523  1166.58   77.597   34.442   0.6463   34.063   1.1390 0.3788338 1.309621 
1 1 1    5    8   28 o   29.710   0.6028  848.649   31.164  812.962   35.733  962.056   63.699   28.485   0.6272   30.935   1.0295 -2.450855 1.205567 
1 1 1    5    8   29 o   15.103   0.6858  219.350   19.483  201.854   23.422  258.642   35.100   14.179   0.8259   16.026   1.0951 -1.846812 1.371643 
1 1 1    5    8   30 o   19.210   0.5280  370.379   20.279  355.989   28.519  385.097   28.842   18.832   0.7572   19.588   0.7362 -0.7568054 1.056098 
1 1 1    5    8   31 o   56.605   0.7325  3227.40   82.887  3092.37  116.788  3364.44  117.657   55.405   1.0539   57.806   1.0177 -2.400200 1.465095 
1 1 1    5    8   32 o   5.7727   1.0131   35.635   12.100   21.310   17.453   48.893   16.790   4.7037   1.5756   6.8418   1.2739 -2.138043 2.026190 
1 1 1    5    8   33 o   18.614   0.5269  348.255   19.590  327.639   27.673  368.966   27.736   18.059   0.7662   19.169   0.7234 -1.109930 1.053741 
1 1 1    5    8   34 o   11.562   0.6295  134.702   14.552  130.531   20.538  138.906   20.621   11.381   0.9023   11.743   0.8780 -0.3618174 1.258961 
1 1 1    5    8   35 o   14.363   0.5788  208.251   16.568  188.778   23.476  227.576   23.386   13.688   0.8575   15.039   0.7775 -1.350991 1.157561 
1 1 1    5    8   36 o   18.767   0.5380  354.610   20.178  337.860   28.519  371.400   28.553   18.320   0.7783   19.214   0.7431 -0.8934422 1.076076 
1 1 1    5    8   37 o   16.527   0.6883  269.430   21.319  295.215   38.128  257.701   25.715   17.060   1.1174   15.994   0.8039 1.066307 1.376557 
1 1 1    5    8   38 o   5.9556   1.2401   33.620   14.951   50.716   27.014   26.072   17.950   6.8627   1.9022   5.0485   1.5915 1.814220 2.480192 
1 1 1    5    8   39 o   5.3784   1.0362   31.302   14.727 -15.1699   25.403   54.829   18.074   3.5364   1.6146   7.2205   1.2994 -3.684174 2.072482 
1 1 1    5    8   40 o   8.5313   0.9327   70.986   15.424   90.702   26.047   60.340   19.140   9.3859   1.3876   7.6767   1.2466 1.709185 1.865340 
1 1 1    5    8   41 o   17.520   0.7080  326.838   22.828  270.991   39.094  355.734   28.121   16.266   1.2017   18.773   0.7490 -2.506748 1.415987 
1 1 1    5    8   42 o   4.0083   1.1109   8.4624   14.265   21.005   17.238 -18.7909   25.410   4.6118   1.5658   3.4048   1.5763 1.206944 2.221770 
1 1 1    5    8   43 o   11.278   0.8253  131.422   17.551  131.716   21.547  130.842   30.255   11.356   0.9487   11.199   1.3508 0.1571474 1.650605 
1 1 1    5    8   44 o   6.2504   1.1950   44.403   14.949   47.678   18.297   37.827   25.927   6.6131   1.4254   5.8877   1.9183 0.7253861 2.389908 
1 1 1    5    8   45 o   3.4756   1.0657  -0.1709   13.216  -1.5671   16.558   2.2798   21.937   3.1665   1.3828   3.7846   1.6219 -0.6181035 2.131369 
1 1 1    5    8   46 o   5.1251   1.1988   28.421   13.943   28.645   17.335   28.011   23.465   5.0913   1.5574   5.1590   1.8229 -0.6770039E-01 2.397610 
1 1 1    5    8   47 o   3.8769   0.9949   10.492   11.334   25.910   15.847  -5.6518   16.216   4.8281   1.4911   2.9258   1.3174 1.902250 1.989725 
1 1 1    5    8   48 o   8.1311   0.7932   70.762   12.857   78.100   18.408   63.772   17.966   8.5647   1.0746   7.6974   1.1670 0.8672295 1.586429 
1 1 1    5    8   49 o   3.7453   1.0046   11.816   10.920   2.4985   15.749   20.445   15.156   3.1938   1.3716   4.2968   1.4681 -1.103031 2.009149 
1 1 1    5    8   50 o   9.1036   0.7339   89.618   13.358   86.583   18.707   92.775   19.080   8.9409   1.0461   9.2663   1.0295 -0.3253632 1.467781 
1 1 1    5    8   51 o   4.8674   1.0702   29.524   11.720   35.135   16.348   23.589   16.812   5.3182   1.4818   4.4165   1.5444 0.9017539 2.140310 
1 1 1    5    9    0 o   36.356   0.5467  1324.79   39.747  1301.10   56.414  1348.13   56.010   36.033   0.7828   36.680   0.7635 -0.6473236 1.093498 
1 1 1    5    9    1 o   25.673   0.4790  660.140   24.594  666.265   34.865  654.074   34.699   25.791   0.6759   25.554   0.6789 0.2372360 0.9580171 
1 1 1    5    9    2 o   34.826   0.5446  1215.63   37.928  1199.03   53.834  1232.00   53.445   34.589   0.7782   35.063   0.7621 -0.4739265 1.089241 
1 1 1    5    9    3 o   8.1474   0.4721   66.584   7.6821   63.345   10.960   69.713   10.771   7.9519   0.6891   8.3429   0.6455 -0.3910313 0.9442383 
1 1 1    5    9    4 o   50.839   0.6775  2593.90   68.881  2567.27   97.642  2620.28   97.184   50.577   0.9653   51.100   0.9509 -0.5222359 1.354988 
1 1 1    5    9    5 o   32.982   0.5388  1090.23   35.539  1091.02   50.460  1089.46   50.062   32.994   0.7647   32.970   0.7592 0.2312469E-01 1.077563 
1 1 1    5    9    6 o   18.935   0.4651  359.110   17.613  357.451   24.932  360.764   24.884   18.891   0.6599   18.979   0.6556 -0.8754349E-01 0.9301667 
1 1 1    5    9    7 o   39.000   0.5841  1524.54   45.562  1521.18   64.495  1527.90   64.372   38.957   0.8278   39.043   0.8244 -0.8638000E-01 1.168256 
1 1 1    5    9    8 o   67.488   0.8304  4576.91  112.047  4437.84  158.481  4715.90  158.436   66.458   1.1923   68.518   1.1562 -2.060150 1.660832 
1 1 1    5    9    9 o   42.570   0.6122  1816.90   52.117  1790.59   73.754  1843.14   73.655   42.262   0.8726   42.879   0.8589 -0.6173515 1.224370 
1 1 1    5    9   10 o   46.099   0.6403  2130.12   59.031  2130.35   83.528  2129.88   83.437   46.102   0.9059   46.097   0.9050 0.5004883E-02 1.280524 
1 1 1    5    9   11 o   49.606   0.6699  2465.89   66.461  2433.30   94.001  2498.46   93.978   49.277   0.9538   49.934   0.9410 -0.6567917 1.339875 
1 1 1    5    9   12 o   32.369   0.5386  1048.96   34.862  1031.24   49.283  1066.71   49.322   32.095   0.7678   32.643   0.7555 -0.5478287 1.077138 
1 1 1    5    9   13 o   31.997   0.5367  1024.86   34.348  1025.84   48.590  1023.87   48.560   32.013   0.7589   31.982   0.7592 0.3080177E-01 1.073464 
1 1 1    5    9   14 o  110.126   1.2511 12190.37  275.542 12002.55  389.665 12378.20  389.685  109.274   1.7830  110.979   1.7557 -1.705475 2.502272 
1 1 1    5    9   15 o   40.662   0.5991  1655.99   48.680  1578.20   68.798  1733.98   68.889   39.705   0.8664   41.620   0.8276 -1.915562 1.198129 
1 1 1    5    9   16 o   16.566   0.5886  270.188   18.420  261.413   22.434  288.348   32.272   16.163   0.6940   16.969   0.9509 -0.8069725 1.177204 
1 1 1    5    9   17 o   86.646   1.2355  7500.54  201.979  7422.88  246.943  7657.49  351.060   86.032   1.4352   87.260   2.0116 -1.227837 2.471074 
1 1 1    5    9   18 o   27.313   0.6562  768.037   33.114  805.828   40.366  690.269   57.905   28.376   0.7113   26.249   1.1030 2.127329 1.312440 
1 1 1    5    9   19 o   72.368   1.0881  5315.32  147.684  5090.79  255.512  5427.97  180.977   71.155   1.7955   73.580   1.2298 -2.425240 2.176250 
1 1 1    5    9   20 o   15.689   0.6125  245.904   17.992  244.863   21.863  248.089   31.667   15.641   0.6989   15.737   1.0061 -0.9556484E-01 1.225054 
1 1 1    5    9   21 o   66.081   1.1644  4396.35  153.600  4653.64  215.620  4131.26  218.862   68.060   1.5841   64.102   1.7071 3.957565 2.328851 
1 1 1    5    9   22 o   46.208   0.8043  2163.61   69.290  2204.92   84.399  2078.20  121.359   46.915   0.8995   45.500   1.3336 1.415855 1.608604 
1 1 1    5    9   23 o   81.149   1.2017  6698.60  182.306  6828.99  222.680  6433.59  317.473   82.460   1.3502   79.838   1.9882 2.622375 2.403369 
1 1 1    5    9   24 o   15.279   0.7954  233.817   24.307  233.817   24.307   0.0000   0.0000   15.279   0.7954  ?   ?       ?      ? 
1 1 1    5    9   25 f   35.120   0.6508  1235.11   45.710  1235.11   45.710   0.0000   0.0000   35.120   0.6508  ?   ?       ?      ? 
1 1 1    5    9   26 o   18.855   0.6094  356.050   22.981  356.050   22.981   0.0000   0.0000   18.855   0.6094  ?   ?       ?      ? 
1 1 1    5    9   27 o   26.220   0.6056  691.640   27.489  693.524   31.762  686.019   54.867   26.313   0.6035   26.127   1.0500 0.1861591 1.211100 
1 1 1    5    9   28 o   32.643   0.6633  1100.73   36.789  1129.41   42.399  1013.34   74.004   33.570   0.6315   31.715   1.1667 1.854958 1.326642 
1 1 1    5    9   29 f   53.555   0.8632  2870.88   86.975  2825.17  105.929  2965.45  152.367   52.988   0.9996   54.123   1.4076 -1.135139 1.726411 
1 1 1    5    9   30 o   25.034   0.5233  628.953   26.185  599.362   36.793  659.321   37.274   24.436   0.7529   25.632   0.7271 -1.196381 1.046635 
1 1 1    5    9   31 o   40.076   0.6008  1614.23   48.151  1582.88   67.835  1646.07   68.360   39.682   0.8547   40.469   0.8446 -0.7868729 1.201625 
1 1 1    5    9   32 o   18.960   0.5279  361.316   20.010  370.185   28.171  352.286   28.427   19.197   0.7337   18.724   0.7591 0.4727974 1.055751 
1 1 1    5    9   33 o   27.502   0.5335  759.894   29.339  775.517   41.380  744.101   41.604   27.788   0.7446   27.216   0.7643 0.5718384 1.067059 
1 1 1    5    9   34 f   14.739   0.5635  218.622   16.611  218.511   23.466  218.732   23.518   14.735   0.7963   14.742   0.7976 -0.7281303E-02 1.127056 
1 1 1    5    9   35 o   15.178   0.5552  231.936   16.847  233.555   23.566  230.243   24.094   15.234   0.7735   15.123   0.7966 0.1113214 1.110346 
1 1 1    5    9   36 o   9.5338   0.7175   91.941   13.680   90.982   19.394   92.891   19.299   9.4835   1.0225   9.5841   1.0068 -0.1006269 1.435000 
1 1 1    5    9   37 o   38.601   0.7282  1493.05   53.197  1556.06   92.266  1461.68   65.109   39.132   1.1789   38.070   0.8551 1.061687 1.456379 
1 1 1    5    9   38 o   24.568   0.6608  610.841   30.481  609.023   53.136  611.733   37.213   24.493   1.0847   24.643   0.7551 -0.1498070 1.321647 
1 1 1    5    9   39 o   20.709   0.7665  432.336   31.745   0.0000   0.0000  432.336   31.745  ?   ?    20.709   0.7665      ?      ? 
1 1 1    5    9   40 o   24.165   0.6592  602.600   30.102  557.670   50.743  626.998   37.393   23.400   1.0842   24.930   0.7499 -1.529881 1.318330 
1 1 1    5    9   41 o   3.8771   1.1446   3.5969   14.102   10.037   24.266   0.3129   17.328   4.3797   1.7765   3.3745   1.4437 1.005215 2.289169 
1 1 1    5    9   42 o   10.844   0.8462  117.177   17.403  109.406   21.161  133.414   30.590   10.349   1.0224   11.340   1.3488 -0.9909182 1.692489 
1 1 1    5    9   43 o   10.270   1.0134  121.889   17.788  139.127   21.781   87.374   30.821   11.671   0.9332   8.8687   1.7992 2.801972 2.026782 
1 1 1    5    9   44 o   3.8361   1.5140   10.068   17.139   10.068   17.139   0.0000   0.0000   3.8361   1.5140  ?   ?       ?      ? 
1 1 1    5    9   45 o   4.8916   1.1799   25.371   13.966   30.111   17.434   16.881   23.333   5.2260   1.5538   4.5572   1.7760 0.6687446 2.359760 
1 1 1    5    9   46 o   10.259   0.8572  112.674   16.277  115.633   19.813  106.533   28.547   10.578   0.9365   9.9395   1.4360 0.6390219 1.714404 
1 1 1    5    9   47 o   10.034   0.7043  105.310   14.128  104.978   20.262  105.624   19.709   10.012   1.0119   10.057   0.9799 -0.4493904E-01 1.408585 
1 1 1    5    9   48 o   3.1788   0.9705   0.8268   11.399   6.0878   16.248  -4.2727   15.997   3.4344   1.4295   2.9233   1.3131 0.5111330 1.941016 
1 1 1    5    9   49 o   4.5727   1.0448   22.767   11.802   36.194   16.775   9.6093   16.606   5.5248   1.4859   3.6206   1.4693 1.904201 2.089634 
1 1 1    5    9   50 o   3.3325   0.9887   5.7053   11.250   10.290   15.894   1.1008   15.928   3.5713   1.4416   3.0937   1.3535 0.4775958 1.977383 
1 1 1    5    9   51 o   11.777   0.6533  150.868   15.222  135.149   22.310  164.559   20.822   11.121   1.0030   12.433   0.8374 -1.311365 1.306619 
1 1 1    5   10    0 o   16.148   0.4261  261.045   13.760  266.344   19.633  255.929   19.291   16.309   0.6019   15.987   0.6033 0.3220921 0.8522418 
1 1 1    5   10    1 o   7.4527   0.4613   55.757   6.8575   51.528   9.7518   59.894   9.6452   7.1719   0.6799   7.7334   0.6236 -0.5614290 0.9225430 
1 1 1    5   10    2 f   27.181   0.4911  740.740   26.673  713.505   37.969  767.274   37.477   26.686   0.7114   27.676   0.6771 -0.9897480 0.9821049 
1 1 1    5   10    3 o   21.232   0.4626  451.511   19.641  450.064   27.967  452.919   27.591   21.198   0.6597   21.265   0.6487 -0.6769180E-01 0.9252149 
1 1 1    5   10    4 o   24.272   0.4838  590.946   23.448  558.933   33.386  622.110   32.941   23.621   0.7067   24.923   0.6608 -1.301973 0.9675384 
1 1 1    5   10    5 o   33.556   0.5435  1129.04   36.447  1086.56   51.793  1170.72   51.299   32.929   0.7864   34.183   0.7503 -1.254658 1.086976 
1 1 1    5   10    6 o   31.615   0.5295  1001.32   33.482  1008.34   47.602  994.438   47.102   31.724   0.7502   31.505   0.7475 0.2193222 1.059094 
1 1 1    5   10    7 o   13.862   0.4595  192.857   12.709  180.264   18.142  204.991   17.810   13.416   0.6761   14.308   0.6224 -0.8922634 0.9189759 
1 1 1    5   10    8 o   23.758   0.4874  565.369   23.157  555.992   32.810  574.677   32.688   23.562   0.6963   23.955   0.6823 -0.3933659 0.9748213 
1 1 1    5   10    9 o   27.182   0.5063  740.089   27.510  714.789   38.941  765.297   38.870   26.717   0.7288   27.646   0.7030 -0.9291458 1.012561 
1 1 1    5   10   10 f   19.276   0.4743  372.125   18.269  353.892   25.825  390.389   25.847   18.802   0.6867   19.749   0.6544 -0.9466896 0.9485859 
1 1 1    5   10   11 o   48.339   0.6587  2340.59   63.668  2297.35   90.045  2383.82   90.036   47.891   0.9401   48.786   0.9228 -0.8944817 1.317302 
1 1 1    5   10   12 o   18.604   0.4751  346.457   17.671  356.176   24.994  336.744   24.987   18.865   0.6624   18.343   0.6811 0.5222187 0.9501209 
1 1 1    5   10   13 f   11.482   0.4987  132.129   11.434  139.813   16.102  124.314   16.238   11.820   0.6811   11.145   0.7285 0.6749897 0.9973369 
1 1 1    5   10   14 o   53.505   0.7039  2867.04   75.319  2833.36  106.523  2900.71  106.510   53.190   1.0013   53.819   0.9895 -0.6293907 1.407775 
1 1 1    5   10   15 o   96.951   1.3733  9452.17  250.708  9453.02  306.740  9450.47  435.129   97.048   1.5804   96.853   2.2463 0.1944504 2.746544 
1 1 1    5   10   16 o   48.964   0.8136  2392.26   74.996  2373.51   91.533  2430.54  130.807   48.688   0.9400   49.239   1.3283 -0.5509605 1.627242 
1 1 1    5   10   17 o   32.559   0.6585  1046.73   40.417  1018.67   49.177  1105.15   70.947   31.903   0.7707   33.216   1.0680 -1.313339 1.317026 
1 1 1    5   10   18 o   21.990   0.7070  484.699   31.067  494.014   43.290  474.806   44.612   22.209   0.9746   21.771   1.0246 0.4378624 1.414069 
1 1 1    5   10   19 o   53.568   0.8469  2836.16   85.573  2758.26  104.172  2997.80  150.058   52.474   0.9926   54.662   1.3726 -2.188217 1.693898 
1 1 1    5   10   20 o   10.820   0.7577  124.988   14.978  139.988   18.519   96.619   25.467   11.825   0.7830   9.8149   1.2973 2.010326 1.515328 
1 1 1    5   10   21 o   51.519   0.9676  2663.42   99.659  2558.11  139.432  2773.42  142.497   50.476   1.3812   52.561   1.3555 -2.085121 1.935233 
1 1 1    5   10   22 o   20.765   0.6574  449.703   25.155  482.474   30.822  384.332   43.533   21.953   0.7020   19.577   1.1118 2.375942 1.314896 
1 1 1    5   10   23 o   84.882   1.2502  7346.28  198.281  7506.27  242.251  7021.54  345.128   86.423   1.4015   83.341   2.0706 3.081940 2.500323 
1 1 1    5   10   24 o   33.234   0.6399  1105.75   42.533  1105.75   42.533   0.0000   0.0000   33.234   0.6399  ?   ?       ?      ? 
1 1 1    5   10   25 o   36.180   0.6551  1311.12   47.406  1311.12   47.406   0.0000   0.0000   36.180   0.6551  ?   ?       ?      ? 
1 1 1    5   10   26 o   26.839   0.6076  721.441   32.613  721.441   32.613   0.0000   0.0000   26.839   0.6076  ?   ?       ?      ? 
1 1 1    5   10   27 o   34.556   0.6762  1231.21   39.634  1260.98   45.619  1139.55   80.048   35.474   0.6430   33.638   1.1898 1.835533 1.352468 
1 1 1    5   10   28 o   36.072   0.6649  1307.90   41.236  1307.84   47.459  1308.08   83.298   36.118   0.6570   36.026   1.1561 0.9194565E-01 1.329718 
1 1 1    5   10   29 o   21.797   0.6452  471.582   26.419  460.186   32.065  495.671   46.620   21.412   0.7488   22.182   1.0509 -0.7702274 1.290324 
1 1 1    5   10   30 o   6.0155   0.9507   37.052   11.945   59.379   17.396   17.132   16.431   7.6733   1.1335   4.3577   1.5266 3.315685 1.901469 
1 1 1    5   10   31 o   16.174   0.5479  263.847   17.640  290.910   24.814  236.194   25.083   17.021   0.7289   15.328   0.8182 1.692248 1.095786 
1 1 1    5   10   32 o   35.239   0.5688  1248.24   40.085  1251.25   56.509  1245.20   56.870   35.282   0.8008   35.195   0.8079 0.8698654E-01 1.137565 
1 1 1    5   10   33 o   29.763   0.5397  890.451   32.123  880.912   45.261  900.134   45.599   29.602   0.7645   29.924   0.7619 -0.3217545 1.079320 
1 1 1    5   10   34 o   7.6538   0.8917   63.624   12.584   35.970   17.880   90.766   17.713   5.8226   1.5193   9.4850   0.9338 -3.662362 1.783333 
1 1 1    5   10   35 o   4.1778   1.0793   14.712   11.743   15.064   16.733   14.370   16.484   4.2093   1.5329   4.1463   1.5197 0.6295347E-01 2.158521 
1 1 1    5   10   36 o   5.7472   1.0243   34.556   12.302   50.548   17.792   19.906   17.029   6.9297   1.3321   4.5648   1.5562 2.364898 2.048539 
1 1 1    5   10   37 o   6.7521   1.1742   45.176   14.793   60.329   27.064   38.720   17.666   7.4766   1.8257   6.0277   1.4770 1.448890 2.348341 
1 1 1    5   10   38 o   6.0688   1.2052   37.382   14.539   46.343   25.433   33.031   17.720   6.5647   1.8550   5.5730   1.5391 0.9917245 2.410356 
1 1 1    5   10   39 o   9.6369   0.8832   91.534   16.303  107.113   28.177   83.694   19.988   10.207   1.3803   9.0673   1.1022 1.139321 1.766407 
1 1 1    5   10   40 o   5.2774   1.1937   24.935   14.391   43.831   23.691   13.885   18.117   6.3624   1.7877   4.1924   1.5823 2.170068 2.387380 
1 1 1    5   10   41 o   7.8791   1.0748   65.240   15.704   67.670   27.180   64.023   19.241   7.8630   1.7709   7.8952   1.2185 -0.3217793E-01 2.149652 
1 1 1    5   10   42 o   18.010   0.7058  334.651   23.697  340.401   28.883  322.810   41.449   18.323   0.7882   17.697   1.1711 0.6259823 1.411632 
1 1 1    5   10   43 o   5.6216   1.2426   34.329   15.134   35.473   18.689   32.151   25.794   5.6850   1.5845   5.5582   1.9147 0.1268458 2.485285 
1 1 1    5   10   44 o   4.0540   1.1457   11.295   13.555   14.083   16.310   5.0676   24.374   4.0271   1.5050   4.0810   1.7279 -0.5390692E-01 2.291440 
1 1 1    5   10   45 o   9.3218   0.8944   88.805   15.916   82.510   19.497  101.384   27.559   8.9027   1.0950   9.7409   1.4146 -0.8382339 1.788899 
1 1 1    5   10   46 o   7.2598   1.1061   63.011   15.233   72.517   18.898   45.372   25.742   8.3020   1.1381   6.2175   1.8971 2.084488 2.212279 
1 1 1    5   10   47 o   11.090   0.6697  128.742   14.822  138.799   21.032  118.818   20.892   11.539   0.9113   10.642   0.9816 0.8974628 1.339409 
1 1 1    5   10   48 o   4.0556   0.9852   13.099   11.516  -6.6090   16.449   32.042   16.127   2.8690   1.3057   5.2422   1.4757 -2.373217 1.970428 
1 1 1    5   10   49 o   6.4537   0.9600   48.595   12.214   37.917   17.645   58.417   16.923   5.6039   1.5310   7.3035   1.1586 -1.699580 1.919928 
1 1 1    5   10   50 o   3.1185   0.9570   2.3339   11.066   3.4168   15.921   1.3219   15.391   3.1889   1.3744   3.0481   1.3321 0.1408851 1.914008 
1 1 1    5   11    0 o   43.373   0.5978  1886.12   51.846  1854.55   73.628  1917.17   73.019   43.011   0.8559   43.734   0.8348 -0.7227745 1.195614 
1 1 1    5   11    1 o   6.0681   0.5037   37.006   6.0929   34.528   8.7692   39.319   8.4718   5.8706   0.7469   6.2657   0.6760 -0.3951235 1.007407 
1 1 1    5   11    2 o   25.358   0.4814  645.794   24.341  595.169   34.714  694.760   34.140   24.375   0.7121   26.340   0.6481 -1.964405 0.9628317 
1 1 1    5   11    3 o   3.6042   0.6612   13.498   5.0285   7.7973   7.1800   18.987   7.0447   2.9314   1.0102   4.2769   0.8535 -1.345476 1.322455 
1 1 1    5   11    4 o   8.1124   0.4877   66.073   7.8934   62.596   11.355   69.324   10.980   7.9048   0.7183   8.3200   0.6599 -0.4151235 0.9753491 
1 1 1    5   11    5 o   24.493   0.4850  600.867   23.756  598.786   33.865  602.883   33.334   24.451   0.6925   24.535   0.6793 -0.8424187E-01 0.9700871 
1 1 1    5   11    6 o   65.497   0.8107  4308.12  106.168  4204.02  150.581  4411.02  149.712   64.706   1.1636   66.287   1.1293 -1.581718 1.621466 
1 1 1    5   11    7 o   18.957   0.4675  360.213   17.698  338.928   25.110  381.222   24.947   18.399   0.6824   19.515   0.6392 -1.115700 0.9349975 
1 1 1    5   11    8 o   51.183   0.6823  2625.14   69.845  2633.24   98.906  2617.08   98.646   51.262   0.9647   51.104   0.9651 0.1575356 1.364619 
1 1 1    5   11    9 o   6.8221   0.5608   46.652   7.6370   50.109   10.815   43.214   10.785   7.0747   0.7644   6.5694   0.8209 0.5053205 1.121642 
1 1 1    5   11   10 o  111.197   1.2639 12436.12  281.043 12670.83  397.575 12201.70  397.336  112.251   1.7709  110.142   1.8037 2.109077 2.527768 
1 1 1    5   11   11 o   50.066   0.6734  2510.67   67.426  2559.14   95.426  2462.33   95.283   50.550   0.9439   49.583   0.9608 0.9667397 1.346899 
1 1 1    5   11   12 f   81.210   0.9615  6615.61  156.109  6418.89  220.762  6812.36  220.779   79.999   1.3798   82.421   1.3393 -2.422539 1.922920 
1 1 1    5   11   13 o   45.427   0.6352  2066.08   57.703  2092.25   81.655  2039.98   81.553   45.714   0.8931   45.139   0.9034 0.5752449 1.270305 
1 1 1    5   11   14 o   16.627   0.4801  276.676   15.962  282.397   22.593  270.974   22.555   16.799   0.6724   16.456   0.6853 0.3435040 0.9601294 
1 1 1    5   11   15 o   29.118   0.6502  855.138   35.428  866.966   43.231  830.951   61.819   29.433   0.7344   28.803   1.0731 0.6302395 1.300370 
1 1 1    5   11   16 o   72.494   1.0684  5242.78  146.125  5183.14  178.593  5363.57  254.160   71.913   1.2417   73.075   1.7390 -1.162201 2.136843 
1 1 1    5   11   17 o   73.251   1.0816  5369.42  149.232  5335.96  182.336  5437.31  259.723   72.953   1.2497   73.548   1.7657 -0.5950241 2.163157 
1 1 1    5   11   18 o   35.306   0.7081  1270.15   46.190  1306.94   55.980  1191.69   81.754   36.133   0.7747   34.478   1.1856 1.654179 1.416224 
1 1 1    5   11   19 o   13.644   0.6224  183.212   15.909  177.579   19.224  195.451   28.338   13.320   0.7216   13.968   1.0144 -0.6480455 1.244891 
1 1 1    5   11   20 o   69.933   1.0487  4904.58  137.779  4889.06  168.044  4936.41  240.660   69.818   1.2034   70.047   1.7178 -0.2294312 2.097438 
1 1 1    5   11   21 o   50.739   0.8048  2508.53   77.438  2363.83   94.227  2809.60  135.915   48.569   0.9700   52.909   1.2844 -4.340599 1.609561 
1 1 1    5   11   22 o   31.084   0.6926  996.975   39.716  1047.56   48.382  892.483   69.541   32.343   0.7479   29.824   1.1659 2.519386 1.385147 
1 1 1    5   11   23 o   33.362   0.7008  1135.78   43.478  1172.47   53.036  1060.60   75.921   34.214   0.7751   32.509   1.1677 1.705612 1.401517 
1 1 1    5   11   24 o   34.907   0.6494  1220.32   45.335  1220.32   45.335   0.0000   0.0000   34.907   0.6494  ?   ?       ?      ? 
1 1 1    5   11   25 o   9.9094   0.7827   98.438   15.512   98.438   15.512   0.0000   0.0000   9.9094   0.7827  ?   ?       ?      ? 
1 1 1    5   11   26 o   36.676   0.8108  1349.24   59.475  1349.24   59.475   0.0000   0.0000   36.676   0.8108  ?   ?       ?      ? 
1 1 1    5   11   27 f   16.037   0.6341  252.357   19.736  235.211   24.709  282.570   32.801   15.309   0.8070   16.765   0.9783 -1.456271 1.268189 
1 1 1    5   11   28 o   18.365   0.6339  340.980   22.244  345.866   27.749  332.194   37.210   18.565   0.7473   18.166   1.0242 0.3986607 1.267851 
1 1 1    5   11   29 o   21.733   0.7368  474.030   32.027  474.030   32.027   0.0000   0.0000   21.733   0.7368  ?   ?       ?      ? 
1 1 1    5   11   30 o   24.927   0.6228  614.070   29.649  590.073   36.502  660.602   50.830   24.242   0.7529   25.612   0.9923 -1.369694 1.245597 
1 1 1    5   11   31 o   6.5151   0.9326   44.757   11.929   61.703   16.990   28.280   16.753   7.8163   1.0868   5.2139   1.5159 2.602372 1.865227 
1 1 1    5   11   32 o   18.321   0.6283  331.255   22.087  315.829   27.306  360.446   37.562   17.730   0.7700   18.912   0.9931 -1.182005 1.256627 
1 1 1    5   11   33 o   3.9622   1.0380   12.454   11.019   8.8005   15.912   15.821   15.275   3.7438   1.4645   4.1806   1.4715 -0.4367998 2.076056 
1 1 1    5   11   34 o   31.692   0.5522  1011.32   34.987  1040.10   49.281  982.074   49.680   32.151   0.7664   31.234   0.7953 0.9170494 1.104480 
1 1 1    5   11   35 o   7.8019   0.8219   61.623   12.800   67.138   18.582   56.643   17.658   8.1352   1.1421   7.4686   1.1821 0.6666384 1.643710 
1 1 1    5   11   36 o   6.2627   1.1355   44.919   14.752   22.239   26.620   54.971   17.722   5.1726   1.9248   7.3527   1.2052 -2.180163 2.270964 
1 1 1    5   11   37 o   4.7924   1.1174   22.708   14.120  -8.9348   26.292   35.533   16.738   3.8110   1.6996   5.7738   1.4512 -1.962764 2.234849 
1 1 1    5   11   38 f   7.8316   1.0946   69.251   15.540   51.693   27.128   77.826   18.958   6.9104   1.9026   8.7529   1.0830 -1.842492 2.189212 
1 1 1    5   11   39 o   4.9430   1.0606   23.528   14.218 -11.8524   23.412   44.201   17.896   3.4581   1.5676   6.4279   1.4291 -2.969797 2.121251 
1 1 1    5   11   40 o   9.4691   0.8922   85.301   16.211  119.061   28.195   68.628   19.814   10.755   1.3107   8.1827   1.2107 2.572610 1.784345 
1 1 1    5   11   41 o   14.845   0.7142  223.732   20.109  228.041   34.518  221.518   24.742   14.908   1.1577   14.783   0.8368 0.1246815 1.428497 
1 1 1    5   11   42 o   16.283   0.7518  280.986   22.326  295.531   27.022  249.701   39.630   17.064   0.7918   15.502   1.2782 1.561383 1.503556 
1 1 1    5   11   43 o   4.3164   1.1104   13.947   14.540   30.009   17.940 -16.8045   24.823   5.2559   1.5793   3.3768   1.5614 1.879136 2.220828 
1 1 1    5   11   44 o   17.580   0.7071  317.662   22.980  315.656   27.657  322.133   41.299   17.594   0.7860   17.565   1.1756 0.2917290E-01 1.414140 
1 1 1    5   11   45 o   9.6693   0.8875  100.072   15.912  102.481   19.388   95.101   27.853   9.9538   0.9739   9.3849   1.4839 0.5688181 1.774956 
1 1 1    5   11   46 o   17.483   0.6755  319.790   22.112  324.161   27.059  311.002   38.365   17.785   0.7607   17.181   1.1165 0.6034126 1.350999 
1 1 1    5   11   47 o   3.4403   1.0442   3.0444   12.424   1.5247   15.521   5.7554   20.730   3.1470   1.3567   3.7336   1.5877 -0.5865784 2.088392 
1 1 1    5   11   48 o   3.3195   0.9450   0.6679   11.039 -16.6510   15.363   19.157   15.873   2.4179   1.1518   4.2211   1.4985 -1.803180 1.889990 
1 1 1    5   11   49 f   7.9497   0.8444   70.669   12.999   81.298   18.548   60.411   18.222   8.6503   1.0721   7.2490   1.3049 1.401254 1.688812 
1 1 1    5   11   50 o   4.5116   1.5295   24.811   16.448   24.811   16.448   0.0000   0.0000   4.5116   1.5295  ?   ?       ?      ? 
1 1 1    5   12    0 o   10.732   0.4288  115.784   9.1653  107.147   13.223  123.771   12.715   10.344   0.6392   11.119   0.5718 -0.7750025 0.8575637 
1 1 1    5   12    1 o   62.888   0.7763  3971.85   97.591  3848.27  138.492  4093.74  137.540   61.911   1.1185   63.865   1.0768 -1.953323 1.552578 
1 1 1    5   12    2 o   33.556   0.5334  1128.48   35.784  1104.88   51.005  1151.36   50.217   33.210   0.7679   33.903   0.7406 -0.6935768 1.066859 
1 1 1    5   12    3 o   31.239   0.5187  977.323   32.400  978.644   46.325  976.058   45.332   31.259   0.7410   31.218   0.7260 0.4034805E-01 1.037409 
1 1 1    5   12    4 o   39.304   0.5792  1547.11   45.523  1587.25   64.931  1508.31   63.842   39.806   0.8156   38.803   0.8227 1.002941 1.158432 
1 1 1    5   12    5 o   95.620   1.1042  9197.41  211.143  9056.60  299.394  9336.74  297.814   94.886   1.5776   96.354   1.5454 -1.467773 2.208453 
1 1 1    5   12    6 o   8.2959   0.4975   68.906   8.2527   69.605   11.593   68.187   11.751   8.3387   0.6951   8.2531   0.7119 0.8559895E-01 0.9949930 
1 1 1    5   12    7 o   6.3734   0.5786   41.285   7.2585   48.000   10.046   33.949   10.500   6.9247   0.7253   5.8220   0.9017 1.102726 1.157240 
1 1 1    5   12    8 o   64.906   0.8058  4224.62  104.548  4067.40  148.101  4380.81  147.606   63.699   1.1625   66.114   1.1163 -2.414841 1.611696 
1 1 1    5   12    9 o   49.760   0.6706  2480.50   66.715  2411.52   94.458  2549.16   94.240   49.068   0.9625   50.451   0.9340 -1.383247 1.341175 
1 1 1    5   12   10 o   29.577   0.5212  875.687   30.822  902.785   43.684  848.823   43.495   30.033   0.7273   29.121   0.7468 0.9120941 1.042397 
1 1 1    5   12   11 f   8.0272   0.5500   64.500   8.8285   63.959   12.538   65.031   12.433   7.9937   0.7843   8.0606   0.7712 -0.6688118E-01 1.099936 
1 1 1    5   12   12 o   22.567   0.4889  509.810   22.054  492.530   31.229  527.000   31.149   22.185   0.7038   22.949   0.6787 -0.7637672 0.9777308 
1 1 1    5   12   13 o   38.558   0.5844  1488.79   45.035  1555.41   63.782  1422.55   63.597   39.420   0.8090   37.697   0.8435 1.722836 1.168782 
1 1 1    5   12   14 o   44.815   0.6310  2010.88   56.536  2070.16   80.048  1951.89   79.860   45.474   0.8801   44.155   0.9043 1.319416 1.261913 
1 1 1    5   12   15 f   76.374   1.1271  5864.76  161.897  5883.80  197.976  5826.32  281.285   76.611   1.2921   76.137   1.8472 0.4736557 2.254276 
1 1 1    5   12   16 o   58.093   0.9173  3389.72  100.112  3400.36  122.281  3368.11  174.346   58.259   1.0495   57.926   1.5049 0.3330879 1.834693 
1 1 1    5   12   17 o   49.665   0.8231  2465.46   76.865  2452.08   93.764  2492.86  134.216   49.480   0.9475   49.849   1.3462 -0.3699036 1.646226 
1 1 1    5   12   18 o   74.957   1.0924  5595.42  154.336  5505.23  188.257  5780.28  269.522   74.093   1.2704   75.820   1.7774 -1.727013 2.184709 
1 1 1    5   12   19 o   13.292   0.6488  175.368   16.319  172.086   19.970  181.965   28.313   13.110   0.7616   13.474   1.0506 -0.3639231 1.297643 
1 1 1    5   12   20 o   27.294   0.6663  763.149   33.718  793.513   41.108  700.721   58.945   28.153   0.7301   26.435   1.1149 1.717749 1.332674 
1 1 1    5   12   21 f   55.727   0.8976  3132.47   93.529  3159.88  113.920  3075.80  163.824   56.142   1.0146   55.312   1.4809 0.8301811 1.795110 
1 1 1    5   12   22 f   27.079   0.6555  747.144   33.061  769.942   40.358  700.631   57.646   27.729   0.7277   26.429   1.0906 1.300005 1.311098 
1 1 1    5   12   23 o   42.595   0.7667  1831.38   61.019  1850.04   74.298  1792.71  106.949   42.960   0.8647   42.231   1.2662 0.7293625 1.533343 
1 1 1    5   12   24 o   41.318   0.7927  1778.77   60.165  1890.34   73.329  1548.94  105.243   43.417   0.8445   39.218   1.3418 4.199268 1.585403 
1 1 1    5   12   25 o   33.314   0.7811  1112.86   52.042  1112.86   52.042   0.0000   0.0000   33.314   0.7811  ?   ?       ?      ? 
1 1 1    5   12   26 o   23.047   0.7360  532.673   33.924  532.673   33.924   0.0000   0.0000   23.047   0.7360  ?   ?       ?      ? 
1 1 1    5   12   27 o   48.429   0.9348  2357.75   90.546  2357.75   90.546   0.0000   0.0000   48.429   0.9348  ?   ?       ?      ? 
1 1 1    5   12   28 o   27.209   0.5948  728.705   28.233  713.401   32.566  775.012   56.648   26.676   0.6104   27.742   1.0210 -1.065670 1.189542 
1 1 1    5   12   29 o   25.400   0.6320  633.695   30.381  604.519   36.976  694.320   53.301   24.540   0.7534   26.259   1.0149 -1.719116 1.263950 
1 1 1    5   12   30 o   10.681   0.6434  115.226   13.693  108.916   19.882  120.920   18.887   10.398   0.9560   10.964   0.8614 -0.5655661 1.286828 
1 1 1    5   12   31 o   20.897   0.6239  431.144   24.803  413.757   30.392  465.813   42.916   20.296   0.7487   21.498   0.9981 -1.202229 1.247728 
1 1 1    5   12   32 o   28.321   0.5343  806.295   30.258  790.364   42.690  822.378   42.893   28.039   0.7613   28.603   0.7498 -0.5644836 1.068521 
1 1 1    5   12   33 o   19.979   0.5239  401.363   20.931  392.606   29.427  410.330   29.779   19.758   0.7447   20.201   0.7371 -0.4422245 1.047771 
1 1 1    5   12   34 o   10.641   0.6521  114.783   13.808  103.049   19.718  126.074   19.342   10.099   0.9762   11.183   0.8648 -1.083790 1.304230 
1 1 1    5   12   35 o   6.2645   0.9626   41.978   12.096   26.099   17.388   56.872   16.839   5.0410   1.5627   7.4880   1.1244 -2.446963 1.925206 
1 1 1    5   12   36 o   34.488   0.7273  1235.86   46.542  1116.20   80.719  1295.45   56.965   33.119   1.2186   35.858   0.7943 -2.739651 1.454654 
1 1 1    5   12   37 o   31.506   0.6917  1010.29   40.911  990.221   71.009  1020.27   50.054   31.201   1.1379   31.812   0.7867 -0.6101303 1.383401 
1 1 1    5   12   38 o   24.134   0.7635  587.398   36.854   0.0000   0.0000  587.398   36.854  ?   ?    24.134   0.7635      ?      ? 
1 1 1    5   12   39 o   6.1110   1.1469   32.565   14.737   68.707   25.647   14.749   18.006   7.9807   1.6608   4.2413   1.5821 3.739437 2.293780 
1 1 1    5   12   40 o   13.049   0.7482  172.515   18.509  177.512   31.870  169.971   22.735   13.151   1.2117   12.948   0.8780 0.2030296 1.496343 
1 1 1    5   12   41 o   25.911   0.5446  680.012   28.211  652.521   39.686  708.093   40.110   25.377   0.7820   26.445   0.7583 -1.068810 1.089284 
1 1 1    5   12   42 f   11.939   0.6529  146.109   15.504  129.133   21.959  162.983   21.894   11.229   0.9778   12.648   0.8655 -1.418420 1.305818 
1 1 1    5   12   43 o   23.914   0.6924  599.407   30.652  620.248   37.342  556.357   53.670   24.697   0.7560   23.131   1.1602 1.566031 1.384739 
1 1 1    5   12   44 f   10.835   0.9834  139.705   17.839  163.849   21.906   92.175   30.737   12.644   0.8663   9.0270   1.7657 3.616646 1.966795 
1 1 1    5   12   45 o   7.4243   1.0288   55.810   14.573   41.912   17.982   82.410   24.877   6.1063   1.4864   8.7423   1.4228 -2.635993 2.057597 
1 1 1    5   12   46 o   14.980   0.7070  237.787   19.882  243.823   24.482  226.097   34.071   15.387   0.7956   14.574   1.1689 0.8128138 1.413964 
1 1 1    5   12   47 o   3.7541   1.4659   11.968   15.919   11.968   15.919   0.0000   0.0000   3.7541   1.4659  ?   ?       ?      ? 
1 1 1    5   12   48 o   4.2242   1.5055   19.438   16.036   19.438   16.036   0.0000   0.0000   4.2242   1.5055  ?   ?       ?      ? 
1 1 1    5   12   49 o   3.9574   1.4813   16.473   15.811   16.473   15.811   0.0000   0.0000   3.9574   1.4813  ?   ?       ?      ? 
1 1 1    5   12   50 f   7.9363   1.2202   71.621   19.367   71.621   19.367   0.0000   0.0000   7.9363   1.2202  ?   ?       ?      ? 
1 1 1    5   13    0 o   33.212   0.5173  1103.94   34.354  1132.41   49.104  1076.65   48.079   33.631   0.7300   32.793   0.7331 0.8386612 1.034581 
1 1 1    5   13    1 o   16.281   0.4300  265.255   13.993  266.109   20.163  264.462   19.437   16.306   0.6183   16.256   0.5978 0.5012321E-01 0.8600242 
1 1 1    5   13    2 o   18.991   0.4437  360.726   16.844  368.732   24.259  353.274   23.405   19.194   0.6319   18.788   0.6229 0.4064140 0.8873049 
1 1 1    5   13    3 o   53.185   0.6887  2834.00   73.247  2834.26  104.364  2833.75  102.827   53.187   0.9811   53.183   0.9667 0.3318787E-02 1.377367 
1 1 1    5   13    4 o   30.453   0.5132  927.887   31.248  954.841   44.731  902.193   43.672   30.885   0.7241   30.021   0.7274 0.8636703 1.026364 
1 1 1    5   13    5 o   4.0215   0.7074   16.806   5.7800   11.897   8.1148   21.861   8.2349   3.4534   1.0671   4.5896   0.9290 -1.136188 1.414823 
1 1 1    5   13    6 o   64.540   0.7985  4174.71  103.068  4175.70  146.366  4173.74  145.163   64.547   1.1338   64.533   1.1247 0.1403809E-01 1.597022 
1 1 1    5   13    7 o   26.583   0.4996  707.180   26.561  712.449   37.808  702.046   37.322   26.680   0.7085   26.485   0.7046 0.1953659 0.9992465 
1 1 1    5   13    8 o   27.374   0.5048  750.070   27.634  742.332   39.345  757.603   38.820   27.234   0.7223   27.513   0.7055 -0.2792397 1.009689 
1 1 1    5   13    9 o  113.376   1.2831 12918.27  290.938 12849.79  411.739 12986.55  411.157  113.074   1.8207  113.678   1.8084 -0.6039276 2.566177 
1 1 1    5   13   10 o   48.878   0.6620  2392.12   64.710  2410.97   91.699  2373.43   91.329   49.070   0.9344   48.686   0.9379 0.3838005 1.323918 
1 1 1    5   13   11 o  110.475   1.2552 12261.54  277.347 12262.81  392.422 12260.29  392.034  110.481   1.7760  110.470   1.7744 0.1091003E-01 2.510490 
1 1 1    5   13   12 o   7.6780   0.5845   59.302   8.9214   52.347   12.704   66.070   12.531   7.2311   0.8784   8.1249   0.7712 -0.8937774 1.168902 
1 1 1    5   13   13 o   31.251   0.6894  1013.69   39.661  1077.70   48.410  883.003   69.169   32.816   0.7376   29.687   1.1650 3.128736 1.378850 
1 1 1    5   13   14 o   48.970   0.7840  2431.36   65.570  2458.51   75.429  2347.40  132.648   49.561   0.7610   48.380   1.3709 1.181614 1.567957 
1 1 1    5   13   15 o   37.401   0.7270  1425.74   50.679  1471.64   61.936  1332.74   88.159   38.341   0.8077   36.461   1.2089 1.879299 1.453937 
1 1 1    5   13   16 o   5.8651   0.9121   40.384   10.972   56.920   13.889   12.934   17.895   7.5389   0.9211   4.1912   1.5745 3.347751 1.824133 
1 1 1    5   13   17 o   54.715   0.8803  3003.31   90.508  3006.08  110.517  2997.67  157.721   54.779   1.0087   54.652   1.4430 0.1274452 1.760605 
1 1 1    5   13   18 f   33.593   0.7793  1133.12   52.256  1169.80   72.474  1093.40   75.416   34.163   1.0607   33.023   1.1419 1.140446 1.558520 
1 1 1    5   13   19 f   18.910   0.6948  357.500   26.246  337.272   36.148  380.052   38.169   18.345   0.9852   19.474   0.9800 -1.128975 1.389597 
1 1 1    5   13   20 o   54.808   1.0247  3027.60  111.994  3235.91  156.670  2809.92  160.154   56.754   1.3802   52.862   1.5148 3.892334 2.049338 
1 1 1    5   13   21 o   51.097   0.8978  2727.27   84.012  2910.34  102.286  2347.71  147.278   53.885   0.9491   48.309   1.5243 5.576290 1.795669 
1 1 1    5   13   22 o   26.011   0.6477  684.318   31.597  695.947   38.670  660.958   54.808   26.359   0.7335   25.664   1.0678 0.6950741 1.295489 
1 1 1    5   13   23 o   32.493   0.6932  1077.96   41.869  1111.31   51.035  1009.30   73.225   33.298   0.7663   31.687   1.1554 1.610880 1.386460 
1 1 1    5   13   24 o   22.627   0.6472  523.632   27.387  543.015   33.619  485.395   47.218   23.277   0.7222   21.977   1.0743 1.299437 1.294433 
1 1 1    5   13   25 o   36.526   0.6613  1337.14   48.313  1337.14   48.313   0.0000   0.0000   36.526   0.6613  ?   ?       ?      ? 
1 1 1    5   13   26 o   31.085   0.6262  968.506   38.931  968.506   38.931   0.0000   0.0000   31.085   0.6262  ?   ?       ?      ? 
1 1 1    5   13   27 o   30.169   0.6163  912.435   37.184  912.435   37.184   0.0000   0.0000   30.169   0.6163  ?   ?       ?      ? 
1 1 1    5   13   28 o   13.006   0.6585  178.763   14.883  188.872   17.493  152.270   28.319   13.725   0.6373   12.286   1.1525 1.438440 1.316919 
1 1 1    5   13   29 o   20.113   0.6276  407.569   23.902  408.915   29.438  404.965   40.949   20.181   0.7293   20.045   1.0214 0.1364002 1.255100 
1 1 1    5   13   30 o   17.406   0.5370  304.464   18.687  302.829   26.718  306.030   26.146   17.359   0.7696   17.453   0.7490 -0.9377670E-01 1.073927 
1 1 1    5   13   31 o   36.771   0.5779  1359.42   42.498  1347.52   59.897  1371.49   60.308   36.609   0.8181   36.933   0.8164 -0.3246040 1.155782 
1 1 1    5   13   32 o   23.340   0.5217  547.651   24.351  538.317   34.162  557.291   34.719   23.138   0.7382   23.542   0.7374 -0.4043808 1.043410 
1 1 1    5   13   33 o   22.771   0.5259  522.750   23.853  467.097   33.637  579.040   33.829   21.542   0.7807   24.000   0.7048 -2.457272 1.051779 
1 1 1    5   13   34 o   2.9491   0.9092  -5.6726   10.495   4.6924   15.317 -14.8471   14.410   3.4407   1.4054   2.4575   1.1539 0.9831483 1.818402 
1 1 1    5   13   35 o   12.582   0.6224  160.496   15.552  139.290   22.042  181.523   21.948   11.742   0.9386   13.421   0.8177 -1.678833 1.244769 
1 1 1    5   13   36 o   8.1561   1.1032   75.294   15.908   56.712   28.610   83.609   19.139   7.2326   1.9384   9.0797   1.0539 -1.847129 2.206427 
1 1 1    5   13   37 o   24.396   0.6613  595.742   30.332  621.114   53.318  583.601   36.882   24.729   1.0781   24.063   0.7664 0.6661682 1.322700 
1 1 1    5   13   38 o   14.887   0.7111  225.046   20.081  225.209   34.306  224.961   24.768   14.854   1.1548   14.919   0.8301 -0.6509972E-01 1.422150 
1 1 1    5   13   39 o   12.753   0.7420  158.596   18.077  189.620   31.547  143.428   22.058   13.616   1.1584   11.890   0.9276 1.726581 1.484057 
1 1 1    5   13   40 o   15.154   0.6896  227.008   19.996  257.245   34.465  211.665   24.550   15.859   1.0866   14.449   0.8496 1.410875 1.379286 
1 1 1    5   13   41 o   17.117   0.5683  297.690   19.358  260.435   27.033  336.897   27.732   16.004   0.8446   18.231   0.7606 -2.226885 1.136579 
1 1 1    5   13   42 o   15.714   0.5758  251.352   18.088  247.535   25.819  255.030   25.347   15.592   0.8280   15.835   0.8003 -0.2435770 1.151558 
1 1 1    5   13   43 o   12.242   0.8026  155.269   18.005  154.241   21.530  157.658   32.835   12.271   0.8773   12.212   1.3443 0.5870342E-01 1.605257 
1 1 1    5   13   44 o   5.6986   1.4758   36.240   16.954   36.240   16.954   0.0000   0.0000   5.6986   1.4758  ?   ?       ?      ? 
1 1 1    5   13   45 o   3.2748   1.4047   1.5538   16.482   1.5538   16.482   0.0000   0.0000   3.2748   1.4047  ?   ?       ?      ? 
1 1 1    5   13   46 o   8.0887   1.1621   70.176   18.799   70.176   18.799   0.0000   0.0000   8.0887   1.1621  ?   ?       ?      ? 
1 1 1    5   13   47 o   3.7242   1.4787   11.152   16.440   11.152   16.440   0.0000   0.0000   3.7242   1.4787  ?   ?       ?      ? 
1 1 1    5   13   48 o   12.951   0.7652  187.133   18.406  198.782   22.771  165.178   31.260   13.760   0.8274   12.141   1.2874 1.619626 1.530374 
1 1 1    5   13   49 o   6.9610   0.9072   55.783   12.353   60.799   17.714   51.034   17.236   7.3565   1.2040   6.5655   1.3574 0.7910123 1.814418 
1 1 1    5   14    0 o   34.748   0.5288  1208.04   36.743  1243.03   52.620  1174.74   51.328   35.239   0.7466   34.258   0.7492 0.9818115 1.057666 
1 1 1    5   14    1 o   6.2362   0.5007   39.141   6.2021   36.648   9.1419   41.268   8.4421   6.0507   0.7554   6.4216   0.6573 -0.3708205 1.001379 
1 1 1    5   14    2 o   31.895   0.5133  1017.99   32.732  1025.76   47.011  1010.68   45.601   32.012   0.7343   31.777   0.7175 0.2355385 1.026631 
1 1 1    5   14    3 o   54.749   0.7034  3002.19   77.008  3024.25  109.828  2980.86  108.005   54.946   0.9994   54.551   0.9899 0.3946953 1.406703 
1 1 1    5   14    4 o   49.033   0.6538  2407.06   64.106  2466.51   91.430  2349.58   89.908   49.629   0.9211   48.437   0.9281 1.191242 1.307611 
1 1 1    5   14    5 o   22.441   0.4716  503.668   21.159  515.618   30.390  492.425   29.478   22.699   0.6694   22.183   0.6644 0.5162544 0.9431795 
1 1 1    5   14    6 o   78.193   0.9278  6131.60  145.061  6031.85  206.008  6229.69  204.296   77.560   1.3281   78.826   1.2959 -1.266830 1.855536 
1 1 1    5   14    7 o   54.494   0.7079  2973.93   77.154  2986.60  109.656  2961.51  108.576   54.609   1.0040   54.380   0.9983 0.2293854 1.415863 
1 1 1    5   14    8 f   23.402   0.4852  547.873   22.706  564.087   32.412  532.247   31.818   23.742   0.6826   23.062   0.6898 0.6799831 0.9704410 
1 1 1    5   14    9 f   55.011   0.7151  3032.44   78.627  2928.46  111.629  3134.82  110.768   54.073   1.0322   55.949   0.9899 -1.876293 1.430160 
1 1 1    5   14   10 o   7.1641   0.6010   51.059   8.5781   55.039   12.833   47.844   11.533   7.4148   0.8653   6.9135   0.8341 0.5013037 1.201909 
1 1 1    5   14   11 o   56.222   0.7262  3165.60   81.639  3243.80  115.751  3088.19  115.160   56.913   1.0169   55.530   1.0369 1.383480 1.452349 
1 1 1    5   14   12 o   49.448   0.7671  2432.77   65.491  2416.70   75.390  2482.19  132.215   49.139   0.7671   49.757   1.3286 -0.6180954 1.534171 
1 1 1    5   14   13 o   77.573   1.1422  6058.62  166.252  6088.18  202.937  5998.30  289.907   77.919   1.3022   77.227   1.8770 0.6922302 2.284487 
1 1 1    5   14   14 o   59.005   1.0664  3495.20  125.841  3467.46  177.122  3523.47  178.823   58.769   1.5069   59.242   1.5093 -0.4724579 2.132775 
1 1 1    5   14   15 o   95.160   1.5648  9134.69  297.716  9361.68  420.020  8905.50  422.055   96.361   2.1794   93.960   2.2459 2.400841 3.129550 
1 1 1    5   14   16 f   33.446   0.7827  1121.75   52.231  1023.27   73.292  1223.38   74.453   31.951   1.1469   34.941   1.0654 -2.990271 1.565428 
1 1 1    5   14   17 o   51.642   0.9744  2680.97  100.501  2774.46  140.242  2582.28  144.097   52.575   1.3337   50.709   1.4208 1.866264 1.948739 
1 1 1    5   14   18 o   34.511   0.7828  1193.79   53.995  1183.25   74.832  1205.24   77.987   34.353   1.0891   34.668   1.1248 -0.3147812 1.565670 
1 1 1    5   14   19 o   73.081   1.2591  5388.62  183.803  5623.93  257.910  5145.76  262.013   74.721   1.7258   71.441   1.8338 3.280388 2.518165 
1 1 1    5   14   20 o   6.8988   0.8912   52.204   10.788   57.371   12.966   40.588   19.444   7.5672   0.8567   6.2305   1.5630 1.336716 1.782438 
1 1 1    5   14   21 o   20.316   0.6250  436.497   21.378  458.359   24.707  371.359   42.647   21.398   0.5773   19.234   1.1086 2.164059 1.249940 
1 1 1    5   14   22 f   23.369   0.6389  553.917   28.045  566.121   34.425  529.833   48.360   23.769   0.7242   22.969   1.0527 0.8003159 1.277752 
1 1 1    5   14   23 o   24.321   0.6550  610.675   29.631  643.681   36.381  545.633   51.071   25.343   0.7178   23.299   1.0960 2.043747 1.310095 
1 1 1    5   14   24 o   29.822   0.6778  910.174   37.574  941.151   45.846  846.788   65.580   30.636   0.7482   29.008   1.1304 1.627924 1.355599 
1 1 1    5   14   25 o   18.568   0.5995  345.490   22.263  345.490   22.263   0.0000   0.0000   18.568   0.5995  ?   ?       ?      ? 
1 1 1    5   14   26 o   17.286   0.6060  299.530   20.949  299.530   20.949   0.0000   0.0000   17.286   0.6060  ?   ?       ?      ? 
1 1 1    5   14   27 o   33.522   0.6375  1126.76   42.742  1126.76   42.742   0.0000   0.0000   33.522   0.6375  ?   ?       ?      ? 
1 1 1    5   14   28 o   6.1658   0.9686   44.280   11.245   52.850   13.516   25.015   20.265   7.2471   0.9325   5.0845   1.6979 2.162594 1.937102 
1 1 1    5   14   29 o   28.586   0.6609  827.479   35.435  835.830   43.304  810.556   61.644   28.842   0.7507   28.329   1.0880 0.5129528 1.321848 
1 1 1    5   14   30 f   25.150   0.5215  635.102   26.230  627.880   36.806  642.555   37.391   25.005   0.7360   25.295   0.7391 -0.2900696 1.043034 
1 1 1    5   14   31 o   9.9015   0.6732   99.092   13.301   95.691   19.255  102.195   18.395   9.7352   0.9889   10.068   0.9135 -0.3324776 1.346310 
1 1 1    5   14   32 o   13.741   0.5814  190.145   15.973  197.427   22.716  183.023   22.466   14.003   0.8111   13.480   0.8333 0.5230274 1.162881 
1 1 1    5   14   33 o   38.782   0.5951  1515.60   46.145  1471.03   64.894  1561.19   65.629   38.203   0.8493   39.362   0.8337 -1.158966 1.190115 
1 1 1    5   14   34 o   8.7781   0.7556   78.603   13.170   71.061   19.147   85.375   18.144   8.3674   1.1442   9.1889   0.9873 -0.8214293 1.511227 
1 1 1    5   14   35 o   18.970   0.6718  367.006   23.874  354.299   41.445  373.316   29.206   18.685   1.1091   19.255   0.7584 -0.5700550 1.343589 
1 1 1    5   14   36 o   15.647   0.6991  247.560   20.593  249.372   35.802  246.665   25.173   15.656   1.1434   15.638   0.8049 0.1780796E-01 1.398250 
1 1 1    5   14   37 o   19.819   0.6689  390.264   24.883  420.469   44.200  376.249   30.108   20.328   1.0872   19.310   0.7796 1.017769 1.337784 
1 1 1    5   14   38 f   16.405   0.6668  260.655   21.114  320.517   36.034  229.355   26.056   17.757   1.0147   15.054   0.8654 2.702499 1.333591 
1 1 1    5   14   39 o   19.924   0.6497  399.064   24.598  415.738   42.287  390.538   30.240   20.191   1.0472   19.657   0.7692 0.5334091 1.299317 
1 1 1    5   14   40 o   20.034   0.6649  404.095   25.076  394.516   30.520  423.998   43.992   19.734   0.7733   20.333   1.0818 -0.5991802 1.329735 
1 1 1    5   14   41 o   3.8727   1.5324   9.8736   17.602   9.8736   17.602   0.0000   0.0000   3.8727   1.5324  ?   ?       ?      ? 
1 1 1    5   14   42 o   3.3023   1.4229   0.2094   17.054   0.2094   17.054   0.0000   0.0000   3.3023   1.4229  ?   ?       ?      ? 
1 1 1    5   14   43 o   4.5940   1.5594   21.850   17.098   21.850   17.098   0.0000   0.0000   4.5940   1.5594  ?   ?       ?      ? 
1 1 1    5   14   44 o   12.524   0.8918  161.624   22.338  161.624   22.338   0.0000   0.0000   12.524   0.8918  ?   ?       ?      ? 
1 1 1    5   14   45 o   9.8066   0.9846  100.465   19.311  100.465   19.311   0.0000   0.0000   9.8066   0.9846  ?   ?       ?      ? 
1 1 1    5   14   46 o   8.1260   0.9498   68.667   14.615   54.863   18.034   95.084   24.948   6.9683   1.3427   9.2836   1.3437 -2.315260 1.899552 
1 1 1    5   14   47 o   7.9577   1.0300   76.714   14.782   85.232   18.306   60.755   25.058   8.9339   1.0245   6.9815   1.7871 1.952445 2.059919 
1 1 1    5   14   48 o   9.3154   0.7155   93.647   13.308   87.400   18.720  100.029   18.924   8.9805   1.0423   9.6504   0.9805 -0.6699209 1.430949 
1 1 1    5   14   49 o   7.7500   0.8345   68.564   12.499   59.346   17.814   77.500   17.541   7.1058   1.3015   8.3943   1.0448 -1.288520 1.668970 
1 1 1    5   15    0 o   72.563   0.8625  5276.94  125.159  5361.50  177.912  5194.09  176.106   73.139   1.2163   71.987   1.2232 1.151810 1.724943 
1 1 1    5   15    1 o   36.783   0.5462  1353.59   40.173  1379.58   57.710  1329.16   55.956   37.126   0.7772   36.441   0.7678 0.6844521 1.092490 
1 1 1    5   15    2 f   29.462   0.4972  868.184   29.286  883.300   42.183  854.118   40.690   29.709   0.7099   29.215   0.6964 0.4944630 0.9944756 
1 1 1    5   15    3 o   55.763   0.7107  3113.61   79.249  3150.91  113.173  3077.73  111.007   56.091   1.0088   55.436   1.0012 0.6545906 1.421335 
1 1 1    5   15    4 o   29.404   0.5049  865.513   29.665  857.430   42.723  873.039   41.222   29.270   0.7298   29.537   0.6978 -0.2662201 1.009725 
1 1 1    5   15    5 o   19.470   0.4596  378.915   17.887  393.486   25.777  365.382   24.842   19.830   0.6499   19.109   0.6500 0.7212944 0.9191903 
1 1 1    5   15    6 o   33.027   0.5351  1091.12   35.331  1114.12   50.792  1069.54   49.180   33.364   0.7612   32.690   0.7522 0.6739998 1.070138 
1 1 1    5   15    7 o   45.946   0.6336  2113.23   58.216  2133.02   83.127  2094.19   81.555   46.157   0.9005   45.736   0.8916 0.4214935 1.267200 
1 1 1    5   15    8 o   40.227   0.5910  1619.38   47.543  1661.13   67.820  1579.04   66.667   40.737   0.8324   39.717   0.8393 1.019737 1.182063 
1 1 1    5   15    9 o   68.823   1.0259  4741.25  132.960  4778.19  231.263  4723.02  162.502   68.989   1.6761   68.657   1.1834 0.3318710 2.051786 
1 1 1    5   15   10 o   13.506   0.6268  190.272   15.439  203.042   18.737  163.266   27.248   14.245   0.6577   12.767   1.0672 1.477902 1.253550 
1 1 1    5   15   11 o   39.287   0.7455  1587.44   54.074  1660.35   65.820  1436.05   94.842   40.726   0.8081   37.847   1.2530 2.878635 1.490933 
1 1 1    5   15   12 o   9.9306   0.6246   95.170   11.960   86.281   14.776  112.062   20.369   9.2837   0.7958   10.577   0.9628 -1.293778 1.249137 
1 1 1    5   15   13 o   48.822   0.8105  2381.79   74.232  2368.26   90.347  2409.88  130.225   48.628   0.9290   49.015   1.3284 -0.3868408 1.621007 
1 1 1    5   15   14 o   18.884   0.7009  358.403   26.361  392.541   37.080  323.517   37.484   19.798   0.9365   17.970   1.0430 1.827950 1.401721 
1 1 1    5   15   15 o   36.596   0.8153  1344.84   59.569  1423.04   83.725  1264.67   84.772   37.678   1.1110   35.514   1.1935 2.164890 1.630617 
1 1 1    5   15   16 o   41.027   0.7594  1711.89   58.120  1757.92   70.981  1618.25  101.241   41.895   0.8471   40.159   1.2605 1.736385 1.518723 
1 1 1    5   15   17 o   14.541   0.6260  212.002   17.237  212.377   21.215  211.273   29.568   14.564   0.7283   14.518   1.0183 0.4614162E-01 1.251955 
1 1 1    5   15   18 o   26.028   0.6339  681.007   30.822  685.000   37.478  672.661   54.180   26.156   0.7164   25.900   1.0459 0.2554207 1.267772 
1 1 1    5   15   19 f   79.315   1.1717  6367.46  174.107  6428.11  212.522  6243.67  303.614   79.992   1.3284   78.637   1.9305 1.355194 2.343363 
1 1 1    5   15   20 o   22.701   0.6027  529.269   23.424  541.827   27.067  491.817   46.744   23.265   0.5817   22.138   1.0558 1.126915 1.205416 
1 1 1    5   15   21 o   34.914   0.6783  1257.79   40.054  1289.76   46.056  1158.56   81.142   35.885   0.6417   33.944   1.1952 1.941010 1.356622 
1 1 1    5   15   22 o   9.8887   0.7601   98.129   14.759   97.548   19.112   98.989   23.231   9.8569   0.9694   9.9204   1.1708 -0.6348324E-01 1.520104 
1 1 1    5   15   23 o   30.935   0.6918  987.980   39.483  1034.80   48.062  890.813   69.242   32.124   0.7481   29.747   1.1638 2.376732 1.383523 
1 1 1    5   15   24 o   23.075   0.6326  537.871   27.458  543.857   33.655  525.954   47.484   23.286   0.7226   22.863   1.0384 0.4228001 1.265141 
1 1 1    5   15   25 o   8.3480   0.8433   70.005   14.080   70.005   14.080   0.0000   0.0000   8.3480   0.8433  ?   ?       ?      ? 
1 1 1    5   15   26 o   6.4847   1.0293   42.349   13.350   42.349   13.350   0.0000   0.0000   6.4847   1.0293  ?   ?       ?      ? 
1 1 1    5   15   27 o   13.481   0.6497  182.259   17.516  182.259   17.516   0.0000   0.0000   13.481   0.6497  ?   ?       ?      ? 
1 1 1    5   15   28 o   6.4215   1.0166   43.431   12.704   41.832   17.293   45.306   18.724   6.2954   1.4086   6.5475   1.4663 -0.2520537 2.033275 
1 1 1    5   15   29 f   16.984   0.6586  298.263   21.142  317.168   26.438  264.729   35.212   17.771   0.7439   16.196   1.0870 1.574732 1.317171 
1 1 1    5   15   30 o   25.253   0.5256  641.044   26.541  644.793   37.320  637.208   37.752   25.328   0.7367   25.177   0.7497 0.1516857 1.051132 
1 1 1    5   15   31 o   25.729   0.5273  665.795   27.125  643.462   38.234  688.426   38.487   25.293   0.7558   26.166   0.7355 -0.8728333 1.054598 
1 1 1    5   15   32 o   30.785   0.5508  954.926   33.874  998.180   47.647  910.724   48.167   31.496   0.7564   30.073   0.8008 1.422661 1.101573 
1 1 1    5   15   33 o   21.541   0.5271  466.906   22.708  465.910   32.084  467.906   32.143   21.518   0.7455   21.564   0.7453 -0.4608154E-01 1.054169 
1 1 1    5   15   34 f   6.1917   1.0131   40.715   12.287   42.177   17.824   39.392   16.961   6.2966   1.4459   6.0868   1.4194 0.2098031 2.026137 
1 1 1    5   15   35 o   8.8087   0.9760   83.140   15.259   74.429   27.023   87.218   18.489   8.3384   1.6785   9.2790   0.9963 -0.9405766 1.951900 
1 1 1    5   15   36 o   20.111   0.6741  416.690   25.262  389.193   43.889  430.312   30.893   19.558   1.1220   20.664   0.7475 -1.106009 1.348211 
1 1 1    5   15   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   15   38 o   10.106   1.4183  105.684   28.668  105.684   28.668   0.0000   0.0000   10.106   1.4183  ?   ?       ?      ? 
1 1 1    5   15   39 o   15.270   1.1386  239.130   34.773  239.130   34.773   0.0000   0.0000   15.270   1.1386  ?   ?       ?      ? 
1 1 1    5   15   40 o   14.134   0.8232  203.001   23.271  203.001   23.271   0.0000   0.0000   14.134   0.8232  ?   ?       ?      ? 
1 1 1    5   15   41 o   4.8576   1.5995   24.641   18.008   24.641   18.008   0.0000   0.0000   4.8576   1.5995  ?   ?       ?      ? 
1 1 1    5   15   42 f   11.570   0.6564  137.962   15.135  128.136   21.739  147.205   21.084   11.153   0.9746   11.987   0.8795 -0.8336935 1.312742 
1 1 1    5   15   43 o   10.291   0.8736  116.437   16.347  125.117   19.930   98.588   28.579   11.026   0.9037   9.5562   1.4953 1.470263 1.747188 
1 1 1    5   15   44 o   12.062   0.7649  143.998   17.641  125.219   21.480  182.913   30.922   10.973   0.9788   13.151   1.1757 -2.177611 1.529791 
1 1 1    5   15   45 o   5.2540   1.1448   33.408   13.926   41.826   17.363   18.230   23.314   6.0275   1.4565   4.4806   1.7666 1.546906 2.289620 
1 1 1    5   15   46 o   5.7393   1.1535   37.287   13.413   31.016   16.608   49.045   22.743   5.1470   1.5130   6.3316   1.7416 -1.184592 2.306992 
1 1 1    5   15   47 o   4.0187   1.1019   15.842   12.657   19.262   15.777   9.6637   21.204   4.1800   1.4928   3.8573   1.6212 0.3227544 2.203815 
1 1 1    5   15   48 o   5.2954   1.1424   36.169   13.273   39.737   16.457   29.530   22.451   5.7262   1.4387   4.8645   1.7750 0.8617530 2.284832 
1 1 1    5   16    0 o   48.632   0.7847  2393.14   71.593  2299.95  123.947  2439.79   87.703   47.899   1.2938   49.366   0.8883 -1.466888 1.569429 
1 1 1    5   16    1 o   23.390   0.4582  545.946   21.406  579.370   31.248  516.392   29.383   24.063   0.6493   22.717   0.6467 1.345371 0.9164225 
1 1 1    5   16    2 o   36.012   0.5423  1296.94   39.038  1332.20   56.260  1264.20   54.213   36.483   0.7710   35.540   0.7627 0.9430351 1.084522 
1 1 1    5   16    3 o   71.480   0.8542  5118.90  122.080  5296.26  174.027  4947.06  171.299   72.700   1.1969   70.259   1.2191 2.440216 1.708402 
1 1 1    5   16    4 o   14.230   0.5749  198.386   14.759  212.612   28.144  192.990   17.333   14.571   0.9657   13.888   0.6240 0.6832914 1.149799 
1 1 1    5   16    5 o   63.741   0.9656  4070.79  115.373  4081.68  202.254  4065.54  140.468   63.776   1.5857   63.707   1.1024 0.6837463E-01 1.931255 
1 1 1    5   16    6 o   49.545   0.8131  2457.78   75.446  2463.63  132.499  2454.98   91.777   49.573   1.3364   49.518   0.9267 0.5492783E-01 1.626270 
1 1 1    5   16    7 o   37.000   0.6831  1377.93   47.851  1393.23   59.019  1348.58   81.749   37.309   0.7909   36.690   1.1140 0.6190567 1.366268 
1 1 1    5   16    8 o   18.110   0.5751  331.577   19.655  338.441   24.225  318.352   33.627   18.391   0.6586   17.830   0.9430 0.5604305 1.150198 
1 1 1    5   16    9 o   38.714   0.6819  1459.17   50.296  1371.30   61.492  1636.77   87.424   37.010   0.8307   40.418   1.0815 -3.408005 1.363737 
1 1 1    5   16   10 f   10.503   0.6087   99.868   12.149   71.595   14.824  157.691   21.201   8.4558   0.8766   12.550   0.8447 -4.093983 1.217309 
1 1 1    5   16   11 o   74.808   1.0412  5629.35  134.498  5641.07  155.185  5593.98  269.621   75.037   1.0341   74.580   1.8076 0.4569473 2.082474 
1 1 1    5   16   12 o   49.887   0.7757  2491.13   66.692  2488.51   76.810  2499.16  134.435   49.860   0.7703   49.914   1.3467 -0.5426025E-01 1.551402 
1 1 1    5   16   13 o   46.673   0.7448  2181.04   59.826  2179.34   68.858  2186.26  120.831   46.660   0.7379   46.686   1.2941 -0.2551270E-01 1.489672 
1 1 1    5   16   14 o   40.137   0.7374  1618.85   55.618  1627.03   67.988  1602.29   96.706   40.306   0.8434   39.967   1.2098 0.3390656 1.474769 
1 1 1    5   16   15 o   72.070   1.0723  5211.25  145.574  5193.48  178.014  5247.12  252.933   71.946   1.2371   72.195   1.7517 -0.2496948 2.144545 
1 1 1    5   16   16 o   69.199   1.0367  4798.11  135.153  4769.31  165.184  4856.44  235.075   68.944   1.1980   69.454   1.6923 -0.5105820 2.073400 
1 1 1    5   16   17 o   30.533   0.6765  954.293   38.177  988.976   46.379  881.415   67.230   31.426   0.7379   29.640   1.1341 1.786165 1.353049 
1 1 1    5   16   18 o   35.907   0.6956  1290.84   46.668  1287.58   56.636  1297.73   82.369   35.853   0.7898   35.961   1.1452 -0.1081276 1.391199 
1 1 1    5   16   19 o   29.380   0.6785  889.815   36.870  933.236   44.983  800.937   64.358   30.521   0.7369   28.239   1.1395 2.282194 1.357058 
1 1 1    5   16   20 o   23.310   0.5935  549.411   23.784  553.843   27.424  535.965   47.771   23.518   0.5830   23.102   1.0339 0.4156971 1.186957 
1 1 1    5   16   21 o   25.645   0.5882  652.873   26.267  645.989   30.341  673.470   52.482   25.397   0.5973   25.894   1.0134 -0.4971828 1.176359 
1 1 1    5   16   22 o   6.8919   0.9711   49.726   12.818   50.662   17.056   48.511   19.430   6.9840   1.2678   6.7999   1.4715 0.1840858 1.942262 
1 1 1    5   16   23 o   41.916   0.7612  1777.94   59.600  1795.06   72.556  1742.42  104.505   42.279   0.8581   41.554   1.2575 0.7249756 1.522335 
1 1 1    5   16   24 o   38.202   0.7267  1474.89   51.920  1485.45   63.234  1453.04   90.960   38.459   0.8221   37.945   1.1986 0.5134621 1.453411 
1 1 1    5   16   25 o   25.161   0.6325  634.404   30.127  630.075   36.994  642.930   51.915   25.056   0.7382   25.267   1.0273 -0.2114067 1.265053 
1 1 1    5   16   26 o   16.009   0.6079  256.926   19.465  256.926   19.465   0.0000   0.0000   16.009   0.6079  ?   ?       ?      ? 
1 1 1    5   16   27 o   14.955   0.7754  224.748   23.192  224.748   23.192   0.0000   0.0000   14.955   0.7754  ?   ?       ?      ? 
1 1 1    5   16   28 o   9.9178   0.9436   99.054   18.717   99.054   18.717   0.0000   0.0000   9.9178   0.9436  ?   ?       ?      ? 
1 1 1    5   16   29 o   7.0885   0.9378   50.449   12.829   34.749   16.834   72.199   19.814   5.7318   1.4634   8.4452   1.1731 -2.713402 1.875543 
1 1 1    5   16   30 o   25.611   0.5271  659.469   26.986  633.702   37.880  686.023   38.455   25.101   0.7545   26.120   0.7361 -1.019304 1.054135 
1 1 1    5   16   31 o   24.842   0.5311  620.306   26.370  589.513   36.731  653.058   37.881   24.205   0.7588   25.479   0.7434 -1.274332 1.062231 
1 1 1    5   16   32 o   21.047   0.6275  441.878   25.213  430.555   31.117  463.521   43.021   20.685   0.7522   21.409   1.0047 -0.7246933 1.255082 
1 1 1    5   16   33 o   17.695   0.6679  323.828   22.212  340.082   27.515  293.416   37.637   18.382   0.7484   17.009   1.1064 1.372637 1.335745 
1 1 1    5   16   34 o   7.3027   1.8623   57.747   27.284   57.747   27.284   0.0000   0.0000   7.3027   1.8623  ?   ?       ?      ? 
1 1 1    5   16   35 o   20.793   1.1002  439.380   45.754  439.380   45.754   0.0000   0.0000   20.793   1.1002  ?   ?       ?      ? 
1 1 1    5   16   36 f   10.876   1.4340  122.016   31.191  122.016   31.191   0.0000   0.0000   10.876   1.4340  ?   ?       ?      ? 
1 1 1    5   16   37 o   14.054   1.1665  201.976   32.789  201.976   32.789   0.0000   0.0000   14.054   1.1665  ?   ?       ?      ? 
1 1 1    5   16   38 o   15.034   1.1357  231.448   34.148  231.448   34.148   0.0000   0.0000   15.034   1.1357  ?   ?       ?      ? 
1 1 1    5   16   39 o   4.7386   1.1648   22.338   13.943   7.9137   24.276   29.439   17.033   4.2481   1.7560   5.2291   1.5308 -0.9810324 2.329562 
1 1 1    5   16   40 f   6.6301   0.9860   48.318   12.930   32.136   18.635   63.339   17.954   5.4322   1.6043   7.8280   1.1468 -2.395844 1.972056 
1 1 1    5   16   41 o   4.6799   1.0959   22.849   11.990   20.284   17.057   25.353   16.857   4.4944   1.5565   4.8655   1.5432 -0.3711176 2.191846 
1 1 1    5   16   42 o   4.4603   1.0866   19.604   11.917   26.322   17.423   13.697   16.336   4.9308   1.5694   3.9897   1.5033 0.9411077 2.173189 
1 1 1    5   16   43 o   3.3088   0.9631   2.2403   10.974  -9.2048   15.732   13.089   15.316   2.7497   1.2611   3.8679   1.4559 -1.118157 1.926155 
1 1 1    5   16   44 o   5.3348   1.1993   29.723   13.929   22.043   17.107   44.830   23.991   4.5346   1.5595   6.1349   1.8224 -1.600313 2.398580 
1 1 1    5   16   45 o   3.8047   1.1005   10.088   13.148   13.845   16.117   2.6111   22.736   3.8854   1.4861   3.7239   1.6235 0.1614923 2.200945 
1 1 1    5   16   46 f   2.7771   0.9153 -11.2898   12.031 -12.4296   15.309  -9.4493   19.455   2.5379   1.1909   3.0162   1.3903 -0.4783139 1.830631 
1 1 1    5   16   47 o   3.8711   0.9232   8.5121   12.516   33.997   15.261 -43.8301   21.872   5.3373   1.4090   2.4049   1.1932 2.932410 1.846332 
1 1 1    5   16   48 o   6.6400   1.0736   55.843   13.838   60.042   17.280   48.335   23.108   7.2954   1.1843   5.9847   1.7910 1.310721 2.147147 
1 1 1    5   17    0 o   36.437   0.7519  1328.72   54.791   0.0000   0.0000  1328.72   54.791  ?   ?    36.437   0.7519      ?      ? 
1 1 1    5   17    1 o   53.063   0.9589  2819.37  101.768   0.0000   0.0000  2819.37  101.768  ?   ?    53.063   0.9589      ?      ? 
1 1 1    5   17    2 o   34.606   0.7313  1198.53   50.614   0.0000   0.0000  1198.53   50.614  ?   ?    34.606   0.7313      ?      ? 
1 1 1    5   17    3 o   3.5432   1.0074   12.880   7.4769   0.0000   0.0000   12.880   7.4769  ?   ?    3.5432   1.0074      ?      ? 
1 1 1    5   17    4 o   81.550   1.8864  6686.84  307.678   0.0000   0.0000  6686.84  307.678  ?   ?    81.550   1.8864      ?      ? 
1 1 1    5   17    5 o   80.917   1.8817  6584.64  304.520   0.0000   0.0000  6584.64  304.520  ?   ?    80.917   1.8817      ?      ? 
1 1 1    5   17    6 o   67.146   0.9855  4484.52  125.931  4400.15  155.062  4647.99  215.830   66.258   1.1701   68.034   1.5862 -1.775749 1.971096 
1 1 1    5   17    7 o   47.902   0.7545  2337.90   62.764  2378.89   72.907  2220.58  123.351   48.750   0.7478   47.054   1.3107 1.696781 1.509039 
1 1 1    5   17    8 o   39.260   0.6568  1531.96   45.476  1519.05   52.908  1568.49   88.978   38.959   0.6790   39.560   1.1246 -0.6011353 1.313672 
1 1 1    5   17    9 o   88.262   1.2185  7963.17  184.777  8095.27  213.507  7568.99  368.804   89.864   1.1879   86.660   2.1279 3.203911 2.437029 
1 1 1    5   17   10 o   18.765   0.5781  366.035   18.520  379.519   21.449  326.537   36.710   19.476   0.5507   18.054   1.0167 1.421959 1.156214 
1 1 1    5   17   11 o   27.368   0.5795  739.938   27.669  729.761   31.964  770.361   55.266   27.005   0.5918   27.730   0.9965 -0.7244682 1.158997 
1 1 1    5   17   12 o   28.920   0.6040  838.683   30.143  839.721   34.757  835.532   60.546   28.967   0.5999   28.873   1.0485 0.9454918E-01 1.208001 
1 1 1    5   17   13 o   14.617   0.6097  214.121   17.071  214.415   21.285  213.590   28.578   14.634   0.7272   14.600   0.9787 0.3495979E-01 1.219344 
1 1 1    5   17   14 o   56.190   0.8967  3173.98   94.754  3183.95  115.865  3153.86  164.645   56.359   1.0279   56.021   1.4695 0.3371964 1.793327 
1 1 1    5   17   15 o   37.280   0.7098  1393.12   49.815  1392.80   60.919  1393.76   86.542   37.289   0.8168   37.270   1.1610 0.1880264E-01 1.419565 
1 1 1    5   17   16 o   28.219   0.6425  801.607   33.894  808.314   41.268  787.706   59.415   28.412   0.7263   28.026   1.0600 0.3860207 1.284941 
1 1 1    5   17   17 o   23.630   0.6147  557.683   27.287  554.059   33.248  565.162   47.759   23.521   0.7068   23.738   1.0060 -0.2168636 1.229415 
1 1 1    5   17   18 o   18.315   0.6171  338.942   21.411  344.607   26.469  328.220   36.415   18.546   0.7136   18.083   1.0069 0.4631577 1.234125 
1 1 1    5   17   19 f   66.772   0.9607  4495.73  110.266  4499.81  126.937  4483.20  222.580   66.960   0.9479   66.584   1.6714 0.3757706 1.921477 
1 1 1    5   17   20 o   26.685   0.5977  710.912   27.507  707.580   31.664  721.161   55.534   26.579   0.5957   26.790   1.0365 -0.2109795 1.195436 
1 1 1    5   17   21 o   20.462   0.5836  422.283   20.832  424.537   24.181  415.795   41.026   20.586   0.5873   20.338   1.0086 0.2482643 1.167151 
1 1 1    5   17   22 o   34.681   0.6589  1216.54   39.136  1223.88   45.030  1193.85   79.129   34.942   0.6444   34.420   1.1495 0.5219460 1.317754 
1 1 1    5   17   23 o   18.986   0.6497  375.278   23.007  402.271   28.478  324.556   39.037   20.024   0.7111   17.947   1.0876 2.076965 1.299403 
1 1 1    5   17   24 o   50.998   0.8747  2681.80   82.636  2780.48  100.653  2477.73  144.739   52.570   0.9573   49.425   1.4642 3.144924 1.749401 
1 1 1    5   17   25 o   15.072   0.6224  221.983   18.291  201.778   23.010  256.663   30.146   14.173   0.8118   15.972   0.9437 -1.799037 1.244821 
1 1 1    5   17   26 o   29.940   0.6137  899.168   36.747  899.168   36.747   0.0000   0.0000   29.940   0.6137  ?   ?       ?      ? 
1 1 1    5   17   27 o   22.963   0.5872  528.750   26.968  528.750   26.968   0.0000   0.0000   22.963   0.5872  ?   ?       ?      ? 
1 1 1    5   17   28 o   19.868   0.7338  396.604   29.158  396.604   29.158   0.0000   0.0000   19.868   0.7338  ?   ?       ?      ? 
1 1 1    5   17   29 f   10.499   0.7803  108.310   15.648  101.167   19.173  122.558   27.078   10.012   0.9575   10.987   1.2323 -0.9746609 1.560599 
1 1 1    5   17   30 o   13.640   0.8034  187.326   21.917  187.326   21.917   0.0000   0.0000   13.640   0.8034  ?   ?       ?      ? 
1 1 1    5   17   31 o   7.5829   1.1681   58.370   17.715   58.370   17.715   0.0000   0.0000   7.5829   1.1681  ?   ?       ?      ? 
1 1 1    5   17   32 o   19.515   0.7496  383.310   29.256  383.310   29.256   0.0000   0.0000   19.515   0.7496  ?   ?       ?      ? 
1 1 1    5   17   33 o   21.616   0.7470  470.472   32.294  470.472   32.294   0.0000   0.0000   21.616   0.7470  ?   ?       ?      ? 
1 1 1    5   17   34 o   16.828   1.1075  287.807   37.275  287.807   37.275   0.0000   0.0000   16.828   1.1075  ?   ?       ?      ? 
1 1 1    5   17   35 o   8.4360   1.6584   76.374   26.983   76.374   26.983   0.0000   0.0000   8.4360   1.6584  ?   ?       ?      ? 
1 1 1    5   17   36 o   14.723   0.7014  212.806   19.770  245.551   34.142  196.289   24.249   15.520   1.0999   13.926   0.8706 1.594172 1.402807 
1 1 1    5   17   37 o   24.758   0.6558  621.783   30.741  624.353   52.780  620.464   37.818   24.736   1.0669   24.780   0.7631 -0.4432487E-01 1.311685 
1 1 1    5   17   38 o   12.129   0.7520  143.251   17.480  176.831   30.391  126.651   21.368   13.112   1.1589   11.146   0.9586 1.966252 1.503981 
1 1 1    5   17   39 o   14.429   0.5904  211.827   17.034  210.248   24.311  213.350   23.875   14.373   0.8457   14.485   0.8241 -0.1119766 1.180835 
1 1 1    5   17   40 o   10.752   0.6802  119.486   14.435   97.545   20.364  141.643   20.464   9.7274   1.0468   11.777   0.8688 -2.049373 1.360353 
1 1 1    5   17   41 o   6.7338   0.9624   49.580   12.751   70.411   18.377   30.239   17.707   8.2273   1.1168   5.2403   1.5677 2.987015 1.924855 
1 1 1    5   17   42 o   9.5684   0.7061   94.893   13.509   94.949   19.343   94.840   18.875   9.5670   1.0109   9.5699   0.9862 -0.2867699E-02 1.412274 
1 1 1    5   17   43 o   8.4710   0.7705   75.428   13.038   75.166   18.889   75.667   18.019   8.4460   1.1182   8.4960   1.0604 -0.4994011E-01 1.541056 
1 1 1    5   17   44 o   4.3971   1.1208   12.940   12.955   0.2684   15.807   38.861   22.609   3.1129   1.3555   5.6813   1.7854 -2.568428 2.241624 
1 1 1    5   17   45 o   10.742   0.7952  118.245   16.180  106.491   19.567  143.660   28.773   10.034   0.9750   11.450   1.2564 -1.416039 1.590354 
1 1 1    5   17   46 o   11.519   0.9055  140.647   20.862  140.647   20.862   0.0000   0.0000   11.519   0.9055  ?   ?       ?      ? 
1 1 1    5   17   47 o   6.2513   1.0724   51.064   13.845   61.589   17.472   33.298   22.698   7.4234   1.1768   5.0792   1.7931 2.344162 2.144778 
1 1 1    5   18    0 o   51.288   0.6578  2630.76   67.397  2819.46   97.120  2455.48   93.604   53.061   0.9152   49.515   0.9452 3.545624 1.315665 
1 1 1    5   18    1 o   25.527   0.5527  651.534   27.625  648.606   35.571  655.985   43.853   25.457   0.6986   25.596   0.8566 -0.1390152 1.105409 
1 1 1    5   18    2 o   15.626   0.4815  248.601   13.919  255.949   16.889  233.038   24.578   15.995   0.5279   15.257   0.8055 0.7375193 0.9630734 
1 1 1    5   18    3 o   13.586   0.5218  186.443   13.916  194.389   18.245  175.388   21.519   13.937   0.6545   13.236   0.8129 0.7013617 1.043665 
1 1 1    5   18    4 o   93.375   1.5165  8790.09  283.154  8738.43  403.528  8840.19  397.422   93.097   2.1672   93.654   2.1218 -0.5563278 3.032952 
1 1 1    5   18    5 o   45.127   0.8665  2039.35   78.134  2095.04  113.484  1989.16  107.736   45.710   1.2413   44.543   1.2093 1.166943 1.733047 
1 1 1    5   18    6 o   92.657   1.5164  8655.11  280.936  8556.08  400.435  8751.10  394.243   92.125   2.1733   93.189   2.1153 -1.063805 3.032788 
1 1 1    5   18    7 o   52.528   0.9764  2771.91  102.427  2681.48  147.317  2856.53  142.509   51.692   1.4249   53.364   1.3353 -1.672001 1.952783 
1 1 1    5   18    8 o   83.319   1.3829  6988.91  230.410  7129.40  328.175  6852.34  323.572   84.146   1.9500   82.491   1.9612 1.654526 2.765707 
1 1 1    5   18    9 o   16.584   0.6818  275.410   22.539  277.087   33.293  273.990   30.625   16.629   1.0010   16.539   0.9259 0.9080696E-01 1.363554 
1 1 1    5   18   10 o   4.5169   1.0119   18.482   11.454   2.4426   16.975   31.890   15.519   3.5044   1.4600   5.5294   1.4015 -2.025037 2.023859 
1 1 1    5   18   11 o   7.5087   0.9516   58.025   13.869   52.953   20.362   62.414   18.943   7.1295   1.4766   7.8878   1.2007 -0.7582927 1.903203 
1 1 1    5   18   12 o   57.049   0.8561  3287.89   84.291  3310.25   97.348  3220.92  168.497   57.488   0.8467   56.610   1.4882 0.8779793 1.712229 
1 1 1    5   18   13 o   21.738   0.6142  479.007   25.390  492.215   31.607  454.980   42.630   22.172   0.7128   21.304   1.0005 0.8681583 1.228454 
1 1 1    5   18   14 o   13.218   0.6647  180.953   16.780  198.785   21.466  152.939   26.905   14.089   0.7618   12.348   1.0894 1.740605 1.329385 
1 1 1    5   18   15 f   19.858   0.6322  408.057   23.571  436.880   29.337  355.563   39.590   20.888   0.7022   18.828   1.0514 2.059704 1.264338 
1 1 1    5   18   16 o   22.403   0.6049  500.328   25.500  494.944   31.093  511.387   44.567   22.229   0.6994   22.576   0.9870 -0.3475876 1.209700 
1 1 1    5   18   17 o   43.728   0.8699  1917.74   76.075  1917.74   76.075   0.0000   0.0000   43.728   0.8699  ?   ?       ?      ? 
1 1 1    5   18   18 o   24.138   0.7179  583.915   34.660  583.915   34.660   0.0000   0.0000   24.138   0.7179  ?   ?       ?      ? 
1 1 1    5   18   19 o   36.448   0.6858  1366.74   42.314  1396.77   48.631  1273.16   85.851   37.336   0.6513   35.560   1.2071 1.776321 1.371608 
1 1 1    5   18   20 o   25.805   0.5858  659.327   26.171  650.500   30.123  686.506   52.857   25.481   0.5911   26.129   1.0115 -0.6482296 1.171515 
1 1 1    5   18   21 o   43.974   0.7330  1948.27   55.326  1950.29   63.643  1942.01  111.934   44.094   0.7217   43.855   1.2762 0.2382927 1.466099 
1 1 1    5   18   22 o   15.703   0.5975  251.882   16.506  256.657   19.318  238.967   31.771   16.001   0.6036   15.405   1.0312 0.5967226 1.194909 
1 1 1    5   18   23 o   23.038   0.6299  537.577   27.337  545.873   33.595  521.318   47.031   23.324   0.7202   22.752   1.0335 0.5717030 1.259707 
1 1 1    5   18   24 o   15.573   0.6452  240.115   19.286  230.888   23.896  257.356   32.664   15.162   0.7880   15.984   1.0218 -0.8217754 1.290352 
1 1 1    5   18   25 f   19.259   0.6243  363.438   22.716  344.715   27.569  403.035   40.091   18.524   0.7441   19.993   1.0026 -1.468794 1.248595 
1 1 1    5   18   26 o   11.389   0.6861  130.202   15.629  130.202   15.629   0.0000   0.0000   11.389   0.6861  ?   ?       ?      ? 
1 1 1    5   18   27 o   12.571   0.6563  158.616   16.499  158.616   16.499   0.0000   0.0000   12.571   0.6563  ?   ?       ?      ? 
1 1 1    5   18   28 o   4.2520   1.4855   16.573   15.552   16.573   15.552   0.0000   0.0000   4.2520   1.4855  ?   ?       ?      ? 
1 1 1    5   18   29 o   38.715   0.8325  1509.90   64.459  1509.90   64.459   0.0000   0.0000   38.715   0.8325  ?   ?       ?      ? 
1 1 1    5   18   30 o   14.694   0.8023  217.456   23.580  217.456   23.580   0.0000   0.0000   14.694   0.8023  ?   ?       ?      ? 
1 1 1    5   18   31 o   20.973   0.7491  442.693   31.421  442.693   31.421   0.0000   0.0000   20.973   0.7491  ?   ?       ?      ? 
1 1 1    5   18   32 o   8.3201   0.8031   70.361   13.349   71.818   18.579   68.805   19.193   8.4127   1.1042   8.2274   1.1664 0.1852722 1.606138 
1 1 1    5   18   33 o   29.955   0.5513  904.128   33.022  882.878   46.118  926.486   47.305   29.594   0.7792   30.316   0.7802 -0.7217598 1.102641 
1 1 1    5   18   34 o   27.158   0.6833  762.830   34.740  702.080   59.575  794.133   42.764   26.254   1.1346   28.063   0.7619 -1.809061 1.366686 
1 1 1    5   18   35 o   11.920   0.7883  136.832   17.925  172.085   31.589  120.090   21.769   12.967   1.2181   10.873   1.0011 2.094215 1.576662 
1 1 1    5   18   36 o   6.0139   1.5338   39.056   18.506   0.0000   0.0000   39.056   18.506  ?   ?    6.0139   1.5338      ?      ? 
1 1 1    5   18   37 o   3.6796   1.1045  -2.2018   14.041   12.885   23.121 -11.0157   17.672   4.4285   1.7551   2.9306   1.3413 1.497959 2.208912 
1 1 1    5   18   38 o   9.6786   0.8838   95.821   16.477  102.288   27.597   92.238   20.540   9.8856   1.3958   9.4715   1.0843 0.4140596 1.767504 
1 1 1    5   18   39 o   3.7875   1.0507   8.3684   12.065   17.135   17.050  -0.4228   17.074   4.2910   1.5497   3.2840   1.4193 1.007051 2.101425 
1 1 1    5   18   40 o   4.2321   1.1009   16.365   12.258   15.167   17.152   17.617   17.525   4.1416   1.5443   4.3226   1.5696 -0.1810069 2.201891 
1 1 1    5   18   41 o   5.3830   1.0825   32.276   12.336   26.655   17.561   37.752   17.333   4.9499   1.5756   5.8161   1.4849 -0.8661842 2.165079 
1 1 1    5   18   42 o   15.024   0.5767  232.037   17.292  249.832   24.514  214.414   24.395   15.612   0.7851   14.435   0.8450 1.176792 1.153413 
1 1 1    5   18   43 o   4.6857   1.0245   23.826   11.366   11.417   16.197   35.865   15.955   3.7645   1.4762   5.6068   1.4210 -1.842216 2.048983 
1 1 1    5   18   44 o   9.4528   0.8741   94.980   15.733   89.803   19.300  105.238   27.164   9.1855   1.0505   9.7202   1.3973 -0.5347042 1.748181 
1 1 1    5   18   45 o   5.0278   1.1745   27.087   13.397   18.498   16.501   43.698   22.947   4.1657   1.5214   5.8899   1.7898 -1.724165 2.349032 
1 1 1    5   18   46 o   6.8326   1.0266   47.843   13.703   27.903   16.623   90.132   24.208   4.7994   1.5335   8.8658   1.3652 -4.066432 2.053153 
1 1 1    5   18   47 o   4.4739   0.9971   23.548   12.860   41.635   15.942 -10.1537   21.761   5.8647   1.3818   3.0830   1.4379 2.781706 1.994249 
1 1 1    5   19    0 o   82.156   1.0962  6817.42  157.314  6859.98  182.781  6695.81  308.963   82.738   1.1046   81.575   1.8937 1.162857 2.192342 
1 1 1    5   19    1 o   85.157   1.1306  7320.24  168.188  7359.17  195.373  7208.82  330.522   85.689   1.1400   84.624   1.9529 1.064316 2.261276 
1 1 1    5   19    2 o   31.164   0.5545  969.542   31.406  965.814   37.274  978.665   58.309   31.068   0.5999   31.260   0.9327 -0.1920033 1.108920 
1 1 1    5   19    3 o   47.047   0.7068  2215.95   59.341  2214.17   69.648  2220.67  113.352   47.032   0.7404   47.063   1.2043 -0.3099060E-01 1.413675 
1 1 1    5   19    4 o   35.062   0.5994  1233.62   37.789  1237.02   44.602  1224.99   71.141   35.158   0.6343   34.966   1.0173 0.1919136 1.198838 
1 1 1    5   19    5 o   15.205   0.4900  226.661   14.068  217.605   17.097  245.649   24.757   14.747   0.5797   15.664   0.7903 -0.9170218 0.9800957 
1 1 1    5   19    6 o   52.315   0.7953  2804.26   72.524  2870.21   84.549  2620.62  141.089   53.540   0.7896   51.091   1.3808 2.448669 1.590584 
1 1 1    5   19    7 o   57.396   0.8510  3358.75   84.934  3416.46   98.725  3194.39  166.609   58.406   0.8452   56.387   1.4774 2.018944 1.702046 
1 1 1    5   19    8 o   23.375   0.5651  562.451   23.322  580.955   27.446  514.381   44.237   24.094   0.5695   22.656   0.9763 1.438051 1.130251 
1 1 1    5   19    9 o   66.282   1.1563  4421.61  153.212  4340.24  218.810  4499.88  214.600   65.676   1.6658   66.888   1.6042 -1.212006 2.312643 
1 1 1    5   19   10 o   84.008   1.4009  7123.12  235.368  7165.81  334.605  7081.31  331.144   84.256   1.9857   83.761   1.9767 0.4947586 2.801832 
1 1 1    5   19   11 o   64.665   1.1397  4208.80  147.393  4238.35  209.545  4179.86  207.364   64.889   1.6146   64.441   1.6089 0.4477539 2.279415 
1 1 1    5   19   12 o   31.456   0.7601  991.920   47.806  1021.18   68.437  964.034   66.810   31.909   1.0724   31.003   1.0775 0.9061012 1.520192 
1 1 1    5   19   13 o   5.3865   1.0896   29.538   12.361   34.735   18.229   25.115   16.818   5.7760   1.5470   4.9970   1.5349 0.7790051 2.179240 
1 1 1    5   19   14 o   65.117   1.1509  4277.67  149.888  4287.26  212.171  4268.11  211.777   65.190   1.6273   65.044   1.6279 0.1459656 2.301818 
1 1 1    5   19   15 o   35.533   0.8048  1269.43   57.147  1332.42   80.952  1206.85   80.685   36.416   1.1115   34.649   1.1643 1.766418 1.609664 
1 1 1    5   19   16 o   33.364   0.7855  1119.54   52.361  1176.88   74.000  1062.04   74.100   34.224   1.0811   32.503   1.1399 1.721210 1.571029 
1 1 1    5   19   17 o   43.722   0.7730  1928.96   63.223  1942.23   77.007  1901.52  110.740   43.995   0.8752   43.449   1.2744 0.5465202 1.545940 
1 1 1    5   19   18 o   17.382   0.6244  308.871   20.448  320.858   25.293  286.257   34.740   17.890   0.7069   16.874   1.0294 1.016018 1.248759 
1 1 1    5   19   19 o   12.432   0.5965  152.245   13.579  148.050   16.117  162.509   25.211   12.152   0.6631   12.712   0.9916 -0.5600109 1.192902 
1 1 1    5   19   20 o   24.647   0.5957  591.193   25.115  574.391   28.641  647.103   52.246   23.940   0.5982   25.355   1.0303 -1.414942 1.191362 
1 1 1    5   19   21 o   24.562   0.5852  578.411   24.753  553.527   28.231  661.155   51.480   23.499   0.6007   25.626   1.0044 -2.127438 1.170351 
1 1 1    5   19   22 o   39.144   0.6887  1531.98   46.244  1522.78   53.088  1560.95   94.160   38.963   0.6812   39.324   1.1972 -0.3607063 1.377477 
1 1 1    5   19   23 o   14.953   0.7670  224.560   22.938  224.560   22.938   0.0000   0.0000   14.953   0.7670  ?   ?       ?      ? 
1 1 1    5   19   24 o   12.983   0.8089  169.486   21.005  169.486   21.005   0.0000   0.0000   12.983   0.8089  ?   ?       ?      ? 
1 1 1    5   19   25 o   5.3788   1.4507   30.396   15.964   30.396   15.964   0.0000   0.0000   5.3788   1.4507  ?   ?       ?      ? 
1 1 1    5   19   26 o   8.0637   1.0835   65.705   17.474   65.705   17.474   0.0000   0.0000   8.0637   1.0835  ?   ?       ?      ? 
1 1 1    5   19   27 o   19.722   0.7356  391.072   29.015  391.072   29.015   0.0000   0.0000   19.722   0.7356  ?   ?       ?      ? 
1 1 1    5   19   28 o   19.227   0.7442  371.871   28.617  371.871   28.617   0.0000   0.0000   19.227   0.7442  ?   ?       ?      ? 
1 1 1    5   19   29 o   15.023   0.6530  223.647   18.965  212.376   23.674  243.835   31.685   14.520   0.8152   15.526   1.0204 -1.006241 1.306051 
1 1 1    5   19   30 o   9.4230   0.6930   89.806   13.052   88.636   18.731   90.911   18.196   9.3612   1.0005   9.4849   0.9592 -0.1237173 1.386033 
1 1 1    5   19   31 o   17.235   0.5434  299.167   18.710  280.754   26.261  318.147   26.663   16.694   0.7866   17.777   0.7499 -1.082941 1.086782 
1 1 1    5   19   32 o   8.6940   0.7794   77.323   13.446   86.699   18.788   67.480   19.250   9.2483   1.0158   8.1397   1.1825 1.108599 1.558853 
1 1 1    5   19   33 o   11.219   0.8407  129.563   17.667  124.838   30.624  131.920   21.629   11.024   1.3890   11.414   0.9475 -0.3895483 1.681382 
1 1 1    5   19   34 o   22.954   0.6736  543.661   29.069  505.954   49.590  563.400   35.880   22.278   1.1130   23.630   0.7592 -1.351345 1.347264 
1 1 1    5   19   35 o   26.766   0.6886  742.606   34.331  686.343   59.478  770.717   42.042   25.907   1.1479   27.625   0.7609 -1.718126 1.377233 
1 1 1    5   19   36 o   6.8349   1.1350   46.744   15.049   71.348   25.209   33.121   18.758   8.1209   1.6090   5.5489   1.6014 2.572028 2.270070 
1 1 1    5   19   37 o   19.436   0.6902  403.028   25.042  333.050   41.662  442.613   31.335   17.970   1.1592   20.902   0.7496 -2.931810 1.380452 
1 1 1    5   19   38 o   7.3677   1.0825   52.280   15.313   86.545   26.705   35.492   18.692   9.0510   1.4752   5.6844   1.5847 3.366639 2.165084 
1 1 1    5   19   39 o   8.8825   0.7710   81.624   13.656   73.311   18.918   90.669   19.733   8.4007   1.1260   9.3643   1.0536 -0.9635115 1.542074 
1 1 1    5   19   40 f   9.5613   0.7501   94.487   14.304   85.404   19.596  104.847   20.927   9.0648   1.0809   10.058   1.0403 -0.9930029 1.500175 
1 1 1    5   19   41 o   6.0947   1.0407   41.684   12.540   41.323   17.571   42.059   17.903   6.0701   1.4642   6.1193   1.4792 -0.4918623E-01 2.081334 
1 1 1    5   19   42 o   5.9100   1.0195   40.286   12.459   55.424   17.401   24.358   17.848   7.0984   1.2724   4.7216   1.5933 2.376792 2.039051 
1 1 1    5   19   43 f   6.0340   0.9832   41.481   12.318   24.545   17.216   59.243   17.631   4.6645   1.5649   7.4036   1.1907 -2.739096 1.966365 
1 1 1    5   19   44 o   5.0056   0.9856   27.993   11.958   48.540   16.677   6.2448   17.157   6.5259   1.3230   3.4853   1.4612 3.040549 1.971176 
1 1 1    5   19   45 o   9.0464   1.0318   94.839   15.831   94.114   18.499   96.823   30.600   9.3612   0.9881   8.7316   1.8116 0.6296625 2.063536 
1 1 1    5   19   46 f   4.3459   1.1440   10.212   13.095  -3.2539   15.264   47.740   25.483   2.8203   1.2733   5.8714   1.9011 -3.051068 2.288099 
1 1 1    5   20    0 o   36.593   0.6249  1400.17   40.112  1471.44   47.282  1217.16   75.766   38.344   0.6166   34.843   1.0872 3.500164 1.249894 
1 1 1    5   20    1 o   70.808   0.9712  5104.38  120.086  5180.75  139.822  4889.69  234.439   71.904   0.9723   69.713   1.6815 2.190735 1.942325 
1 1 1    5   20    2 o   79.280   1.0573  6314.38  147.041  6312.85  170.951  6318.72  288.276   79.354   1.0772   79.206   1.8198 0.1475296 2.114682 
1 1 1    5   20    3 o   19.119   0.5021  378.270   17.576  398.873   21.306  334.393   31.093   19.966   0.5336   18.272   0.8508 1.693621 1.004289 
1 1 1    5   20    4 o   39.658   0.6346  1569.22   45.263  1561.16   53.328  1590.01   85.602   39.492   0.6752   39.824   1.0747 -0.3326683 1.269227 
1 1 1    5   20    5 o   24.804   0.5381  629.597   24.144  649.060   28.826  583.860   44.191   25.467   0.5659   24.140   0.9153 1.327003 1.076120 
1 1 1    5   20    6 o   37.128   0.6300  1389.61   41.703  1400.10   49.027  1362.15   79.317   37.399   0.6555   36.858   1.0760 0.5416832 1.259913 
1 1 1    5   20    7 o   10.007   0.5645  100.518   10.728  101.003   13.253   99.598   18.268   10.045   0.6597   9.9697   0.9162 0.7497501E-01 1.129002 
1 1 1    5   20    8 o   17.174   0.5358  301.175   16.665  309.524   19.895  281.539   30.512   17.586   0.5656   16.762   0.9102 0.8246403 1.071625 
1 1 1    5   20    9 o   30.144   0.5934  916.894   31.621  924.507   36.993  896.245   60.925   30.391   0.6086   29.897   1.0189 0.4937820 1.186833 
1 1 1    5   20   10 o   91.390   1.2411  8512.01  195.824  8605.34  226.517  8235.90  389.602   92.582   1.2233   90.198   2.1597 2.384506 2.482115 
1 1 1    5   20   11 o   64.733   0.9302  4241.58  104.213  4271.99  120.548  4151.63  207.326   65.279   0.9233   64.187   1.6150 1.091682 1.860336 
1 1 1    5   20   12 o   39.520   0.7238  1570.42   54.222  1576.64   66.853  1558.44   92.692   39.658   0.8429   39.382   1.1768 0.2760353 1.447551 
1 1 1    5   20   13 o   4.1163   0.9728   14.057   9.7879   6.0970   12.948   24.671   14.952   3.3286   1.3152   4.9039   1.4339 -1.575260 1.945696 
1 1 1    5   20   14 o   26.691   0.6357  719.670   32.143  730.486   39.717  699.138   54.724   26.998   0.7356   26.384   1.0371 0.6142750 1.271451 
1 1 1    5   20   15 o   33.363   0.7813  1119.23   52.102  1172.03   74.038  1067.42   73.333   34.146   1.0841   32.580   1.1254 1.565956 1.562649 
1 1 1    5   20   16 o   15.398   0.7298  238.629   22.424  243.122   30.858  233.601   32.643   15.555   0.9919   15.241   1.0709 0.3137121 1.459683 
1 1 1    5   20   17 o   26.853   0.7338  725.153   39.403  709.711   55.218  741.176   56.245   26.561   1.0394   27.144   1.0360 -0.5829411 1.467590 
1 1 1    5   20   18 o   17.003   0.7283  291.403   24.711  298.649   34.069  283.360   35.896   17.231   0.9886   16.776   1.0699 0.4552231 1.456688 
1 1 1    5   20   19 o   17.334   0.9943  302.426   34.471  302.426   34.471   0.0000   0.0000   17.334   0.9943  ?   ?       ?      ? 
1 1 1    5   20   20 o   18.720   0.9896  352.722   37.049  352.722   37.049   0.0000   0.0000   18.720   0.9896  ?   ?       ?      ? 
1 1 1    5   20   21 o   28.288   1.0460  806.096   59.179  806.096   59.179   0.0000   0.0000   28.288   1.0460  ?   ?       ?      ? 
1 1 1    5   20   22 o   29.495   1.0566  877.479   62.330  877.479   62.330   0.0000   0.0000   29.495   1.0566  ?   ?       ?      ? 
1 1 1    5   20   23 o   13.951   1.0450  196.420   29.159  196.420   29.159   0.0000   0.0000   13.951   1.0450  ?   ?       ?      ? 
1 1 1    5   20   24 f   40.291   0.8470  1632.40   68.255  1632.40   68.255   0.0000   0.0000   40.291   0.8470  ?   ?       ?      ? 
1 1 1    5   20   25 o   21.755   0.6457  482.827   26.246  493.991   32.078  460.215   45.652   22.171   0.7234   21.338   1.0697 0.8332272 1.291361 
1 1 1    5   20   26 f   5.7418   1.0982   34.135   12.542   32.037   15.679   37.862   20.901   5.5015   1.4165   5.9820   1.6786 -0.4805436 2.196370 
1 1 1    5   20   27 o   12.676   0.8338  161.881   21.138  161.881   21.138   0.0000   0.0000   12.676   0.8338  ?   ?       ?      ? 
1 1 1    5   20   28 o   13.067   0.8283  172.040   21.648  172.040   21.648   0.0000   0.0000   13.067   0.8283  ?   ?       ?      ? 
1 1 1    5   20   29 o   23.109   0.6242  531.379   27.433  515.529   33.683  562.604   47.278   22.633   0.7441   23.584   1.0023 -0.9502583 1.248345 
1 1 1    5   20   30 o   17.142   0.5347  295.831   18.329  298.528   26.154  293.227   25.693   17.218   0.7595   17.066   0.7528 0.1525383 1.069333 
1 1 1    5   20   31 o   22.180   0.5260  495.551   23.333  488.891   32.949  502.250   33.047   22.030   0.7478   22.330   0.7400 -0.3006821 1.052037 
1 1 1    5   20   32 o   31.132   0.5525  977.558   34.402  982.283   48.427  972.744   48.878   31.210   0.7758   31.055   0.7870 0.1556778 1.105095 
1 1 1    5   20   33 o   12.571   0.7597  154.133   18.073  181.753   32.126  141.343   21.861   13.331   1.2049   11.810   0.9255 1.521204 1.519339 
1 1 1    5   20   34 o   23.926   0.6884  599.973   30.482  530.526   52.750  634.789   37.349   22.775   1.1580   25.077   0.7447 -2.301821 1.376798 
1 1 1    5   20   35 o   14.953   0.7107  226.600   20.321  232.198   34.322  223.578   25.216   15.054   1.1399   14.852   0.8489 0.2025785 1.421315 
1 1 1    5   20   36 o   14.271   0.7324  207.570   19.915  212.236   33.863  205.102   24.624   14.342   1.1806   14.200   0.8671 0.1418171 1.464760 
1 1 1    5   20   37 o   7.4178   1.1303   56.868   15.689   75.114   27.003   47.570   19.276   8.2434   1.6945   6.5923   1.4962 1.651107 2.260537 
1 1 1    5   20   38 o   18.040   0.5562  331.410   20.059  330.906   27.961  331.945   28.793   18.030   0.7754   18.050   0.7976 -0.1907921E-01 1.112386 
1 1 1    5   20   39 o   9.9395   0.7283  102.269   14.471  105.771   20.450   98.756   20.481   10.116   1.0108   9.7628   1.0489 0.3533621 1.456662 
1 1 1    5   20   40 o   5.6321   1.0718   35.464   12.491   43.164   17.929   28.200   17.413   6.2128   1.4665   5.0514   1.5635 1.161322 2.143630 
1 1 1    5   20   41 o   15.111   0.5854  235.288   17.685  240.048   24.836  230.391   25.188   15.274   0.8130   14.948   0.8425 0.3259115 1.170833 
1 1 1    5   20   42 o   7.8661   0.8383   66.785   13.143   72.960   18.640   60.680   18.535   8.2546   1.1290   7.4775   1.2394 0.7771239 1.676525 
1 1 1    5   20   43 o   3.8780   1.0377   14.087   11.189   18.108   15.397   9.5859   16.289   4.1355   1.4750   3.6205   1.4601 0.5150113 2.075446 
1 1 1    5   20   44 o   6.7483   0.9503   52.827   12.368   56.052   17.323   49.475   17.663   7.0030   1.2842   6.4936   1.4011 0.5094366 1.900602 
1 1 1    5   20   45 o   4.6625   1.2116   20.020   13.407   11.795   15.486   44.634   26.791   3.6212   1.4360   5.7038   1.9520 -2.082621 2.423236 
1 1 1    5   21    0 o   47.158   0.7060  2243.60   58.964  2260.24   69.045  2198.78  113.332   47.511   0.7266   46.806   1.2107 0.7047691 1.411972 
1 1 1    5   21    1 o   25.406   0.5159  652.984   23.830  662.600   28.426  630.246   43.712   25.731   0.5524   25.081   0.8714 0.6502876 1.031731 
1 1 1    5   21    2 o   23.724   0.5052  568.181   21.957  575.279   26.320  551.934   39.821   23.976   0.5489   23.472   0.8483 0.5038891 1.010362 
1 1 1    5   21    3 o   19.701   0.4908  392.978   17.934  400.600   21.749  376.785   31.701   20.007   0.5435   19.394   0.8173 0.6130161 0.9815016 
1 1 1    5   21    4 f   39.811   0.6334  1583.24   45.412  1576.86   53.565  1599.53   85.629   39.687   0.6749   39.935   1.0721 -0.2486877 1.266818 
1 1 1    5   21    5 o   31.480   0.5734  1002.84   32.585  1016.68   38.668  968.932   60.520   31.870   0.6066   31.090   0.9733 0.7806282 1.146880 
1 1 1    5   21    6 o   30.416   0.5739  937.976   31.414  953.022   37.228  900.768   58.542   30.856   0.6032   29.975   0.9765 0.8809586 1.147806 
1 1 1    5   21    7 o   11.020   0.5470  124.105   11.329  129.310   13.989  114.187   19.310   11.366   0.6154   10.674   0.9046 0.6917295 1.094054 
1 1 1    5   21    8 o   39.917   0.6695  1622.80   47.032  1651.63   55.029  1544.65   90.592   40.612   0.6775   39.222   1.1549 1.389610 1.338918 
1 1 1    5   21    9 o   19.939   0.5318  401.976   19.168  406.970   22.761  389.797   35.543   20.162   0.5644   19.715   0.9014 0.4468918 1.063542 
1 1 1    5   21   10 o   15.176   0.5234  226.022   14.745  218.386   17.664  243.570   26.778   14.768   0.5981   15.585   0.8591 -0.8170061 1.046775 
1 1 1    5   21   11 o   22.246   0.5574  494.752   22.007  493.164   25.733  499.076   42.462   22.192   0.5798   22.300   0.9521 -0.1074352 1.114703 
1 1 1    5   21   12 o   21.231   0.6014  449.808   24.427  444.288   30.311  460.034   41.257   21.055   0.7198   21.407   0.9636 -0.3515396 1.202789 
1 1 1    5   21   13 o   3.4447   0.9561   6.9004   9.6942   11.218   11.995  -1.2302   16.460   3.6294   1.3011   3.2600   1.4012 0.3694139 1.912150 
1 1 1    5   21   14 o   39.673   0.7219  1572.01   54.392  1550.29   66.914  1614.33   93.388   39.303   0.8513   40.043   1.1661 -0.7405014 1.443740 
1 1 1    5   21   15 o   27.995   0.7346  786.049   41.132  786.049   41.132   0.0000   0.0000   27.995   0.7346  ?   ?       ?      ? 
1 1 1    5   21   16 o   15.718   0.7095  247.788   22.302  247.788   22.302   0.0000   0.0000   15.718   0.7095  ?   ?       ?      ? 
1 1 1    5   21   17 o   21.248   0.6974  452.899   29.639  452.899   29.639   0.0000   0.0000   21.248   0.6974  ?   ?       ?      ? 
1 1 1    5   21   18 o   3.0265   1.1881   5.3802   10.502   5.3802   10.502   0.0000   0.0000   3.0265   1.1881  ?   ?       ?      ? 
1 1 1    5   21   19 o   6.9673   0.8720   48.785   12.151   48.785   12.151   0.0000   0.0000   6.9673   0.8720  ?   ?       ?      ? 
1 1 1    5   21   20 o   7.9340   0.8093   63.246   12.841   63.246   12.841   0.0000   0.0000   7.9340   0.8093  ?   ?       ?      ? 
1 1 1    5   21   21 o   19.861   0.7300  397.297   28.930  389.516   39.424  406.376   42.583   19.655   1.0029   20.066   1.0611 -0.4110622 1.460038 
1 1 1    5   21   22 o   27.276   0.7508  747.661   40.775  654.065   55.897  854.110   59.611   25.450   1.0982   29.101   1.0242 -3.651087 1.501653 
1 1 1    5   21   23 o   46.163   0.9219  2158.49   85.079  2079.03  118.604  2242.72  122.114   45.286   1.3095   47.040   1.2980 -1.754650 1.843785 
1 1 1    5   21   24 o   23.388   1.0872  553.402   50.857   0.0000   0.0000  553.402   50.857  ?   ?    23.388   1.0872      ?      ? 
1 1 1    5   21   25 o   16.184   1.0559  264.904   34.176   0.0000   0.0000  264.904   34.176  ?   ?    16.184   1.0559      ?      ? 
1 1 1    5   21   26 o   26.795   1.0780  727.031   57.772   0.0000   0.0000  727.031   57.772  ?   ?    26.795   1.0780      ?      ? 
1 1 1    5   21   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   21   28 o   28.334   1.0559  813.157   59.837   0.0000   0.0000  813.157   59.837  ?   ?    28.334   1.0559      ?      ? 
1 1 1    5   21   29 f   17.947   1.0387  326.327   37.284   0.0000   0.0000  326.327   37.284  ?   ?    17.947   1.0387      ?      ? 
1 1 1    5   21   30 o   10.450   0.7795  101.490   15.411  142.209   27.915   83.640   18.482   11.816   1.1812   9.0834   1.0174 2.733033 1.558918 
1 1 1    5   21   31 o   36.422   0.5853  1340.39   42.599  1398.60   60.032  1281.35   60.457   37.228   0.8063   35.616   0.8487 1.612003 1.170655 
1 1 1    5   21   32 o   13.394   0.5951  181.384   15.919  194.293   22.704  168.899   22.327   13.866   0.8187   12.921   0.8640 0.9454870 1.190254 
1 1 1    5   21   33 o   14.588   0.8031  215.138   23.431   0.0000   0.0000  215.138   23.431  ?   ?    14.588   0.8031      ?      ? 
1 1 1    5   21   34 o   6.4436   1.1223   36.207   13.886   73.961   26.272   21.572   16.357   8.2640   1.6474   4.6233   1.5245 3.640708 2.244553 
1 1 1    5   21   35 o   9.3004   0.9257   92.963   15.418   85.040   26.988   96.801   18.785   8.8635   1.5804   9.7373   0.9646 -0.8737402 1.851490 
1 1 1    5   21   36 f   7.1506   1.0555   49.679   14.531   79.149   25.033   34.703   17.846   8.6713   1.4435   5.6298   1.5403 3.041532 2.110931 
1 1 1    5   21   37 o   14.670   0.6936  213.490   19.719  252.548   33.139  192.082   24.535   15.639   1.0595   13.701   0.8954 1.938262 1.387140 
1 1 1    5   21   38 o   8.8591   0.7832   81.618   13.874   83.014   19.547   80.201   19.695   8.9398   1.0933   8.7784   1.1218 0.1614323 1.566396 
1 1 1    5   21   39 o   6.2280   1.0461   43.426   12.880   38.087   18.212   48.769   18.218   5.8189   1.5406   6.6371   1.4156 -0.8181429 2.092265 
1 1 1    5   21   40 o   12.225   0.6295  154.301   15.374  144.364   21.418  164.863   22.082   11.812   0.9066   12.638   0.8737 -0.8259315 1.259071 
1 1 1    5   21   41 o   4.3043   1.0838   19.340   11.767   17.018   16.311   21.861   16.993   4.1234   1.5116   4.4852   1.5536 -0.3618531 2.167651 
1 1 1    5   21   42 o   15.029   0.5763  234.416   17.291  215.475   24.016  254.800   24.914   14.386   0.8347   15.672   0.7949 -1.286709 1.152634 
1 1 1    5   21   43 o   6.7272   0.9330   51.857   12.235   56.848   16.751   46.150   17.914   7.2095   1.1617   6.2450   1.4604 0.9644752 1.866092 
1 1 1    5   21   44 f   3.8457   0.9993   12.880   11.275   26.624   15.702  -1.7505   16.200   4.7045   1.4891   2.9869   1.3330 1.717522 1.998511 
1 1 1    5   21   45 o   2.7563   0.9319 -14.7646   12.412 -16.2495   14.489 -10.6713   24.057   2.2910   1.0987   3.2216   1.5057 -0.9305804 1.863893 
1 1 1    5   22    0 o   25.426   0.5208  660.157   23.751  676.984   28.158  618.665   44.217   26.008   0.5413   24.844   0.8899 1.163416 1.041601 
1 1 1    5   22    1 o   13.117   0.4695  168.204   11.597  160.714   14.043  184.258   20.561   12.672   0.5541   13.563   0.7580 -0.8911037 0.9389414 
1 1 1    5   22    2 o   27.969   0.5277  781.123   26.975  777.543   32.139  789.657   49.622   27.870   0.5766   28.067   0.8840 -0.1970406 1.055400 
1 1 1    5   22    3 o   7.1218   0.5636   49.618   7.8773   45.014   10.042   56.986   12.702   6.7032   0.7490   7.5403   0.8423 -0.8371305 1.127133 
1 1 1    5   22    4 f   20.258   0.5005  420.785   18.660  437.183   22.609  385.755   33.046   20.899   0.5409   19.617   0.8423 1.281563 1.001023 
1 1 1    5   22    5 f   18.565   0.4826  343.608   16.857  340.460   20.553  350.077   29.460   18.441   0.5573   18.689   0.7882 -0.2481308 0.9652708 
1 1 1    5   22    6 f   19.951   0.4944  396.828   18.401  393.406   22.267  404.199   32.679   19.823   0.5616   20.079   0.8137 -0.2568474 0.9887470 
1 1 1    5   22    7 o   6.4899   0.6737   40.056   8.2785   30.536   10.329   57.155   13.843   5.4322   0.9871   7.5477   0.9170 -2.115446 1.347314 
1 1 1    5   22    8 o   21.902   0.5177  473.867   20.762  464.003   24.675  497.783   38.422   21.526   0.5731   22.278   0.8623 -0.7512360 1.035422 
1 1 1    5   22    9 o   29.271   0.5665  846.489   29.835  830.737   35.051  887.914   56.843   28.800   0.6085   29.741   0.9556 -0.9407921 1.132929 
1 1 1    5   22   10 o   15.737   0.5816  248.019   18.306  248.019   18.306   0.0000   0.0000   15.737   0.5816  ?   ?       ?      ? 
1 1 1    5   22   11 o   40.496   0.6869  1643.64   55.632  1643.64   55.632   0.0000   0.0000   40.496   0.6869  ?   ?       ?      ? 
1 1 1    5   22   12 o   9.7223   0.8352   94.868   16.240   94.868   16.240   0.0000   0.0000   9.7223   0.8352  ?   ?       ?      ? 
1 1 1    5   22   13 o   6.0757   1.1516   38.402   13.482   38.402   13.482   0.0000   0.0000   6.0757   1.1516  ?   ?       ?      ? 
1 1 1    5   22   14 o   14.228   0.7348  203.107   20.910  203.107   20.910   0.0000   0.0000   14.228   0.7348  ?   ?       ?      ? 
1 1 1    5   22   15 o   10.643   0.7941  113.742   16.904  113.742   16.904   0.0000   0.0000   10.643   0.7941  ?   ?       ?      ? 
1 1 1    5   22   16 o   19.074   0.6842  364.975   26.102  364.975   26.102   0.0000   0.0000   19.074   0.6842  ?   ?       ?      ? 
1 1 1    5   22   17 o   42.074   0.7270  1736.83   57.883  1648.02   70.374  1922.57  101.771   40.496   0.8689   43.653   1.1657 -3.157242 1.453904 
1 1 1    5   22   18 o   10.674   0.6776  110.863   12.426  107.420   14.194  122.166   25.715   10.347   0.6859   11.001   1.1688 -0.6531935 1.355181 
1 1 1    5   22   19 o   44.160   0.7249  1948.41   55.189  1931.11   63.472  2002.03  111.728   43.854   0.7237   44.467   1.2563 -0.6133842 1.449836 
1 1 1    5   22   20 o   30.847   0.5981  919.614   32.171  882.826   36.947  1034.96   65.422   29.664   0.6228   32.031   1.0212 -2.366508 1.196148 
1 1 1    5   22   21 o   22.813   0.5742  498.284   22.632  475.637   25.840  572.865   46.893   21.779   0.5932   23.846   0.9833 -2.066101 1.148360 
1 1 1    5   22   22 o   27.729   0.5914  740.564   28.378  709.749   32.451  840.702   58.499   26.597   0.6101   28.862   1.0134 -2.265442 1.182883 
1 1 1    5   22   23 o   12.700   0.6805  159.662   14.456  157.137   16.377  168.571   30.763   12.508   0.6547   12.891   1.1932 -0.3827467 1.360982 
1 1 1    5   22   24 o   23.690   0.6247  543.421   27.915  502.659   33.681  632.846   49.887   22.354   0.7534   25.027   0.9967 -2.672817 1.249376 
1 1 1    5   22   25 o   14.722   0.6788  208.968   18.808  191.408   22.612  248.398   33.883   13.784   0.8202   15.661   1.0818 -1.876265 1.357559 
1 1 1    5   22   26 o   16.708   0.6356  267.100   20.241  237.263   24.578  329.981   35.680   15.348   0.8007   18.067   0.9874 -2.718583 1.271271 
1 1 1    5   22   27 o   25.452   1.0672  656.347   54.323  656.347   54.323   0.0000   0.0000   25.452   1.0672  ?   ?       ?      ? 
1 1 1    5   22   28 o   7.8249   1.5062   64.903   22.715   0.0000   0.0000   64.903   22.715  ?   ?    7.8249   1.5062      ?      ? 
1 1 1    5   22   29 o   27.807   1.0595  784.737   58.923   0.0000   0.0000  784.737   58.923  ?   ?    27.807   1.0595      ?      ? 
1 1 1    5   22   30 f   10.572   1.2429  114.240   26.280   0.0000   0.0000  114.240   26.280  ?   ?    10.572   1.2429      ?      ? 
1 1 1    5   22   31 o   12.545   0.8324  159.086   20.886   0.0000   0.0000  159.086   20.886  ?   ?    12.545   0.8324      ?      ? 
1 1 1    5   22   32 o   9.7459   0.9563   96.458   18.641   0.0000   0.0000   96.458   18.641  ?   ?    9.7459   0.9563      ?      ? 
1 1 1    5   22   33 o   23.893   0.7504  576.892   35.857   0.0000   0.0000  576.892   35.857  ?   ?    23.893   0.7504      ?      ? 
1 1 1    5   22   34 o   7.5287   1.1337   58.319   17.070   0.0000   0.0000   58.319   17.070  ?   ?    7.5287   1.1337      ?      ? 
1 1 1    5   22   35 o   11.404   0.8813  132.589   20.100   0.0000   0.0000  132.589   20.100  ?   ?    11.404   0.8813      ?      ? 
1 1 1    5   22   36 o   10.012   0.9366  102.760   18.755   0.0000   0.0000  102.760   18.755  ?   ?    10.012   0.9366      ?      ? 
1 1 1    5   22   37 o   8.5983   1.0574   76.589   18.184   0.0000   0.0000   76.589   18.184  ?   ?    8.5983   1.0574      ?      ? 
1 1 1    5   22   38 o   12.858   0.5994  169.529   15.395  181.143   22.019  158.422   21.533   13.296   0.8280   12.420   0.8669 0.8761377 1.198785 
1 1 1    5   22   39 o   7.2873   0.8858   57.577   12.543   52.567   18.139   62.168   17.363   6.8906   1.3645   7.6841   1.1298 -0.7935281 1.771545 
1 1 1    5   22   40 o   4.3443   0.9217   14.613   11.354 -11.7951   16.047   41.089   16.068   2.6618   1.2392   6.0268   1.3648 -3.364965 1.843441 
1 1 1    5   22   41 o   8.7389   0.7637   81.965   13.261   89.883   18.480   73.560   19.040   9.2146   1.0028   8.2631   1.1521 0.9514503 1.527404 
1 1 1    5   22   42 o   8.3007   0.7757   74.469   12.860   75.718   17.853   73.121   18.540   8.3914   1.0638   8.2099   1.1291 0.1814423 1.551319 
1 1 1    5   22   43 o   10.075   0.6952  109.578   13.895   94.973   19.710  124.010   19.592   9.3522   1.0537   10.798   0.9072 -1.445478 1.390471 
1 1 1    5   22   44 o   3.0026   0.9218   0.4606   10.638  -7.8744   15.091   8.6955   15.000   2.6221   1.2142   3.3832   1.3874 -0.7610598 1.843648 
1 1 1    5   23    0 o   30.491   0.5557  941.969   30.288  954.622   35.717  909.584   57.143   30.876   0.5784   30.105   0.9491 0.7711658 1.111422 
1 1 1    5   23    1 o   39.360   0.6306  1562.66   44.275  1573.11   52.055  1535.35   84.189   39.628   0.6568   39.093   1.0768 0.5355186 1.261291 
1 1 1    5   23    2 o   13.757   0.4731  181.599   12.170  168.475   14.565  211.954   22.151   12.972   0.5614   14.542   0.7617 -1.570030 0.9462116 
1 1 1    5   23    3 o   34.342   0.5776  1167.16   36.156  1145.70   42.856  1220.17   67.346   33.820   0.6336   34.864   0.9658 -1.043835 1.155107 
1 1 1    5   23    4 o   3.3825   0.8357   10.050   6.7446   9.6754   8.3982   10.729   11.319   3.2254   1.0929   3.5395   1.2645 -0.3141360 1.671324 
1 1 1    5   23    5 o   46.206   0.7367  2140.03   68.080  2140.03   68.080   0.0000   0.0000   46.206   0.7367  ?   ?       ?      ? 
1 1 1    5   23    6 o   11.680   0.5936  136.644   13.868  136.644   13.868   0.0000   0.0000   11.680   0.5936  ?   ?       ?      ? 
1 1 1    5   23    7 o   17.380   0.5597  302.506   19.454  302.506   19.454   0.0000   0.0000   17.380   0.5597  ?   ?       ?      ? 
1 1 1    5   23    8 o   34.227   0.6361  1173.85   43.540  1173.85   43.540   0.0000   0.0000   34.227   0.6361  ?   ?       ?      ? 
1 1 1    5   23    9 o   28.734   0.6011  827.253   34.546  827.253   34.546   0.0000   0.0000   28.734   0.6011  ?   ?       ?      ? 
1 1 1    5   23   10 o   39.103   0.6793  1533.04   53.128  1533.04   53.128   0.0000   0.0000   39.103   0.6793  ?   ?       ?      ? 
1 1 1    5   23   11 o   10.487   0.8032  110.406   16.847  110.406   16.847   0.0000   0.0000   10.487   0.8032  ?   ?       ?      ? 
1 1 1    5   23   12 o   22.491   0.7140  507.438   32.115  507.438   32.115   0.0000   0.0000   22.491   0.7140  ?   ?       ?      ? 
1 1 1    5   23   13 o   17.303   0.5756  293.410   19.365  271.747   24.291  331.179   32.075   16.455   0.7381   18.151   0.8835 -1.696348 1.151290 
1 1 1    5   23   14 f   21.633   0.5831  461.700   24.032  443.517   29.499  497.578   41.438   21.025   0.7015   22.242   0.9315 -1.216627 1.166144 
1 1 1    5   23   15 o   11.834   0.6458  138.678   14.501  134.279   17.750  147.509   25.147   11.566   0.7673   12.102   1.0389 -0.5369463 1.291593 
1 1 1    5   23   16 o   25.375   0.6163  644.551   29.453  639.144   35.964  655.563   51.323   25.236   0.7125   25.514   1.0058 -0.2771645 1.232624 
1 1 1    5   23   17 o   11.109   0.6608  126.993   12.621  129.761   14.610  118.852   25.054   11.373   0.6423   10.845   1.1551 0.5276518 1.321656 
1 1 1    5   23   18 o   10.239   0.6782  103.509   12.090  101.370   13.935  110.021   24.317   10.048   0.6934   10.430   1.1658 -0.3815966 1.356406 
1 1 1    5   23   19 f   22.522   0.5842  498.329   22.620  487.595   25.898  532.857   46.449   22.052   0.5872   22.992   1.0101 -0.9404297 1.168383 
1 1 1    5   23   20 o   5.3668   0.8736   36.402   10.092   50.324   12.018   3.1023   18.587   7.0728   0.8496   3.6609   1.5268 3.411904 1.747230 
1 1 1    5   23   21 o   13.316   0.6211  180.297   14.357  181.977   16.643  175.411   28.382   13.464   0.6180   13.168   1.0776 0.2958927 1.242286 
1 1 1    5   23   22 o   14.797   0.6100  208.478   15.548  197.663   17.704  244.941   32.507   14.031   0.6309   15.564   1.0443 -1.533220 1.220090 
1 1 1    5   23   23 o   37.199   0.6680  1375.49   42.622  1355.48   48.836  1439.45   87.312   36.730   0.6648   37.669   1.1590 -0.9391670 1.336093 
1 1 1    5   23   24 o   12.784   0.7211  161.279   17.246  154.320   20.769  176.736   30.952   12.375   0.8392   13.194   1.1729 -0.8198147 1.442237 
1 1 1    5   23   25 o   19.533   0.6634  388.978   23.952  395.120   28.949  375.649   42.644   19.818   0.7304   19.248   1.1078 0.5697956 1.326876 
1 1 1    5   23   26 o   19.111   0.6661  368.750   23.622  368.266   28.519  369.808   42.159   19.128   0.7455   19.094   1.1040 0.3360939E-01 1.332102 
1 1 1    5   23   27 o   19.603   0.6492  375.997   23.769  355.301   28.514  423.135   43.032   18.780   0.7591   20.426   1.0534 -1.645477 1.298425 
1 1 1    5   23   28 o   18.594   0.6337  347.492   22.488  342.961   27.830  356.016   38.174   18.449   0.7542   18.739   1.0186 -0.2899170 1.267399 
1 1 1    5   23   29 o   17.423   0.6275  297.980   21.157  273.540   26.318  342.629   35.571   16.462   0.7994   18.384   0.9675 -1.922117 1.254974 
1 1 1    5   23   30 o   10.982   0.7510  115.343   15.878   81.185   20.052  172.754   25.996   8.9218   1.1238   13.042   0.9967 -4.119955 1.502066 
1 1 1    5   23   31 o   18.605   0.5375  349.356   19.963  379.454   28.643  320.924   27.839   19.389   0.7387   17.821   0.7811 1.567738 1.075021 
1 1 1    5   23   32 o   6.1915   1.1497   42.602   13.619   36.465   25.712   44.995   16.056   5.8805   1.9101   6.5026   1.2802 -0.6221442 2.299407 
1 1 1    5   23   33 o   4.7040   1.1970   20.364   13.153   19.812   26.100   20.551   15.229   4.9219   1.8891   4.4862   1.4706 0.4356747 2.394034 
1 1 1    5   23   34 o   8.1087   1.0350   71.443   14.749   67.875   27.304   72.913   17.525   7.7926   1.7896   8.4247   1.0401 -0.6320877 2.069937 
1 1 1    5   23   35 o   6.0514   1.3528   39.900   15.962   0.0000   0.0000   39.900   15.962  ?   ?    6.0514   1.3528      ?      ? 
1 1 1    5   23   36 o   7.3389   1.1361   56.093   16.676   0.0000   0.0000   56.093   16.676  ?   ?    7.3389   1.1361      ?      ? 
1 1 1    5   23   37 o   15.522   0.7853  246.243   24.378   0.0000   0.0000  246.243   24.378  ?   ?    15.522   0.7853      ?      ? 
1 1 1    5   23   38 o   5.8146   1.3943   37.799   16.005   0.0000   0.0000   37.799   16.005  ?   ?    5.8146   1.3943      ?      ? 
1 1 1    5   23   39 o   15.559   0.7756  249.351   24.135   0.0000   0.0000  249.351   24.135  ?   ?    15.559   0.7756      ?      ? 
1 1 1    5   23   40 o   3.4628   1.3772   8.9772   14.283   0.0000   0.0000   8.9772   14.283  ?   ?    3.4628   1.3772      ?      ? 
1 1 1    5   23   41 f   14.125   0.8024  207.846   22.667   0.0000   0.0000  207.846   22.667  ?   ?    14.125   0.8024      ?      ? 
1 1 1    5   23   42 o   4.1543   1.4406   19.490   14.613   0.0000   0.0000   19.490   14.613  ?   ?    4.1543   1.4406      ?      ? 
1 1 1    5   23   43 o   11.507   0.8922  141.798   20.534   0.0000   0.0000  141.798   20.534  ?   ?    11.507   0.8922      ?      ? 
1 1 1    5   24    0 o   27.923   0.5635  780.941   31.470  780.941   31.470   0.0000   0.0000   27.923   0.5635  ?   ?       ?      ? 
1 1 1    5   24    1 o   15.382   0.5194  236.941   15.978  236.941   15.978   0.0000   0.0000   15.382   0.5194  ?   ?       ?      ? 
1 1 1    5   24    2 o   21.981   0.5413  483.895   23.795  483.895   23.795   0.0000   0.0000   21.981   0.5413  ?   ?       ?      ? 
1 1 1    5   24    3 o   20.409   0.5435  417.168   22.184  417.168   22.184   0.0000   0.0000   20.409   0.5435  ?   ?       ?      ? 
1 1 1    5   24    4 o   33.023   0.6180  1092.75   40.818  1092.75   40.818   0.0000   0.0000   33.023   0.6180  ?   ?       ?      ? 
1 1 1    5   24    5 o   43.188   0.7066  1870.36   61.034  1870.36   61.034   0.0000   0.0000   43.188   0.7066  ?   ?       ?      ? 
1 1 1    5   24    6 o   7.9853   0.6945   63.941   11.091   63.941   11.091   0.0000   0.0000   7.9853   0.6945  ?   ?       ?      ? 
1 1 1    5   24    7 o   22.374   0.5617  501.539   25.134  501.539   25.134   0.0000   0.0000   22.374   0.5617  ?   ?       ?      ? 
1 1 1    5   24    8 o   27.881   0.5440  772.357   27.707  761.215   32.922  799.409   51.297   27.560   0.5973   28.203   0.9094 -0.6425266 1.088030 
1 1 1    5   24    9 o   23.149   0.5273  538.219   22.218  538.843   26.435  536.719   41.004   23.189   0.5700   23.109   0.8872 0.7967186E-01 1.054510 
1 1 1    5   24   10 o   25.212   0.5351  627.009   24.547  611.986   29.020  664.785   46.018   24.710   0.5872   25.715   0.8948 -1.004997 1.070240 
1 1 1    5   24   11 o   22.225   0.5761  494.069   24.923  487.223   31.683  505.184   40.367   22.035   0.7189   22.415   0.9004 -0.3803825 1.152232 
1 1 1    5   24   12 o   21.760   0.5970  483.786   24.853  505.649   31.324  446.637   40.831   22.451   0.6976   21.069   0.9690 1.381891 1.193978 
1 1 1    5   24   13 o   25.095   0.6019  635.502   29.080  642.893   36.597  622.843   47.895   25.311   0.7230   24.879   0.9625 0.4314575 1.203809 
1 1 1    5   24   14 o   17.734   0.5692  306.135   19.445  281.866   24.036  352.109   33.082   16.757   0.7172   18.711   0.8840 -1.953695 1.138358 
1 1 1    5   24   15 o   41.092   0.7195  1673.06   56.130  1611.82   68.681  1796.22   97.403   40.029   0.8579   42.156   1.1553 -2.126709 1.438970 
1 1 1    5   24   16 o   14.402   0.6008  203.569   16.453  193.007   20.103  224.995   28.632   13.862   0.7251   14.942   0.9581 -1.080162 1.201548 
1 1 1    5   24   17 o   36.997   0.6498  1359.19   41.830  1340.41   48.268  1415.85   83.831   36.550   0.6603   37.445   1.1194 -0.8957825 1.299617 
1 1 1    5   24   18 o   10.806   0.6389  111.478   12.195  105.183   14.057  130.629   24.518   10.236   0.6866   11.375   1.0777 -1.139116 1.277824 
1 1 1    5   24   19 o   38.749   0.6740  1494.98   45.145  1475.69   51.942  1554.55   91.284   38.329   0.6776   39.169   1.1653 -0.8399429 1.347949 
1 1 1    5   24   20 o   21.245   0.5612  429.986   20.801  406.728   23.827  504.495   42.647   20.132   0.5918   22.358   0.9537 -2.226206 1.122422 
1 1 1    5   24   21 o   40.051   0.6916  1609.28   47.673  1598.64   54.819  1642.31   96.564   39.883   0.6872   40.219   1.2005 -0.3361282 1.383256 
1 1 1    5   24   22 o   32.723   0.6432  1083.43   36.005  1086.19   41.376  1074.82   73.079   32.886   0.6291   32.560   1.1222 0.3256683 1.286500 
1 1 1    5   24   23 o   24.947   0.5931  610.754   25.312  595.971   28.901  659.433   52.445   24.365   0.5931   25.529   1.0272 -1.164444 1.186105 
1 1 1    5   24   24 o   14.182   0.6507  200.859   15.473  199.010   17.575  207.232   32.632   14.075   0.6243   14.288   1.1419 -0.2129059 1.301435 
1 1 1    5   24   25 o   5.8177   1.1682   35.196   13.566   34.336   16.419   37.047   24.081   5.6810   1.4424   5.9545   1.8379 -0.2735090 2.336378 
1 1 1    5   24   26 o   18.881   0.6585  358.490   23.236  354.807   28.164  366.338   41.116   18.767   0.7504   18.994   1.0823 -0.2272701 1.317000 
1 1 1    5   24   27 o   34.917   0.6834  1188.93   45.038  1104.59   54.416  1372.34   80.246   33.084   0.8224   36.749   1.0918 -3.665192 1.366886 
1 1 1    5   24   28 o   4.7799   1.1576   22.192   13.194   23.353   16.991   20.429   20.941   4.7981   1.5522   4.7616   1.7178 0.3654099E-01 2.315179 
1 1 1    5   24   29 o   17.965   0.6414  324.636   22.183  318.465   27.716  335.634   36.999   17.759   0.7803   18.170   1.0181 -0.4108639 1.282792 
1 1 1    5   24   30 o   19.239   0.6323  370.610   23.309  359.338   28.873  391.708   39.500   18.860   0.7655   19.618   1.0067 -0.7584534 1.264695 
1 1 1    5   24   31 o   26.526   0.5349  711.795   28.359  682.747   40.122  740.792   40.088   25.979   0.7722   27.073   0.7404 -1.094378 1.069788 
1 1 1    5   24   32 o   10.610   0.8497  116.879   16.014  115.053   30.511  117.573   18.814   10.472   1.4568   10.748   0.8752 -0.2760820 1.699447 
1 1 1    5   24   33 o   10.284   0.8720  115.024   15.770   98.104   29.256  121.953   18.723   9.6259   1.5197   10.942   0.8556 -1.315890 1.743951 
1 1 1    5   24   34 o   6.2854   1.1562   41.887   13.825   50.686   25.021   38.020   16.586   6.6862   1.8216   5.8845   1.4246 0.8017335 2.312478 
1 1 1    5   24   35 o   11.058   0.7647  125.972   15.939  129.628   27.713  124.165   19.484   11.110   1.2472   11.005   0.8852 0.1055193 1.529409 
1 1 1    5   24   36 o   2.9913   0.9269  -3.9761   11.263 -28.3054   20.647   6.3305   13.439   2.6860   1.2941   3.2965   1.3273 -0.6105108 1.853790 
1 1 1    5   24   37 o   6.8331   0.9068   50.814   12.056   47.934   17.817   53.247   16.373   6.5597   1.4006   7.1066   1.1520 -0.5468607 1.813507 
1 1 1    5   24   38 o   16.690   0.5451  286.841   18.127  319.064   25.937  256.077   25.343   17.628   0.7357   15.752   0.8044 1.875662 1.090115 
1 1 1    5   24   39 o   3.6050   0.9998   10.536   10.487   11.635   15.455   9.5974   14.276   3.7069   1.4452   3.5031   1.3820 0.2038372 1.999617 
1 1 1    5   24   40 o   6.2240   0.9644   44.734   11.641   43.174   17.222   46.047   15.797   6.0773   1.4391   6.3707   1.2842 -0.2934418 1.928799 
1 1 1    5   24   41 o   5.9261   0.9341   42.098   11.278   25.499   16.508   56.625   15.444   4.6328   1.5317   7.2194   1.0696 -2.586591 1.868220 
1 1 1    5   24   42 o   3.2751   0.9438   5.9958   10.455  -5.4142   15.616   15.266   14.075   2.7694   1.2650   3.7808   1.4011 -1.011406 1.887627 
1 1 1    5   25    0 o   21.504   0.5229  463.186   22.487  463.186   22.487   0.0000   0.0000   21.504   0.5229  ?   ?       ?      ? 
1 1 1    5   25    1 o   41.467   0.6745  1724.37   55.939  1724.37   55.939   0.0000   0.0000   41.467   0.6745  ?   ?       ?      ? 
1 1 1    5   25    2 f   30.494   0.5875  931.863   35.828  931.863   35.828   0.0000   0.0000   30.494   0.5875  ?   ?       ?      ? 
1 1 1    5   25    3 o   16.191   0.4703  253.729   14.242  238.440   17.086  288.530   25.778   15.427   0.5538   16.955   0.7602 -1.528623 0.9405150 
1 1 1    5   25    4 o   43.423   0.6552  1844.24   51.615  1776.92   60.739  2019.21   97.917   42.083   0.7217   44.763   1.0937 -2.680233 1.310358 
1 1 1    5   25    5 o   31.595   0.5639  1005.90   32.410  1010.82   38.581  994.095   59.743   31.755   0.6075   31.435   0.9502 0.3191586 1.127830 
1 1 1    5   25    6 o   16.137   0.4798  259.634   14.596  256.541   17.823  265.933   25.435   16.000   0.5570   16.274   0.7815 -0.2738762 0.9596337 
1 1 1    5   25    7 o   26.869   0.5217  709.940   25.963  686.947   31.056  763.314   47.317   26.179   0.5931   27.560   0.8584 -1.381199 1.043427 
1 1 1    5   25    8 o   5.5181   0.7165   30.912   7.5129   27.632   9.6930   35.847   11.890   5.1569   0.9755   5.8792   1.0497 -0.7223201 1.433043 
1 1 1    5   25    9 o   19.275   0.5038  370.414   17.968  366.631   21.583  378.955   32.432   19.128   0.5642   19.422   0.8349 -0.2946701 1.007668 
1 1 1    5   25   10 o   19.155   0.5107  367.878   17.969  367.363   21.509  369.069   32.697   19.146   0.5617   19.164   0.8531 -0.1758194E-01 1.021407 
1 1 1    5   25   11 o   21.065   0.5629  442.093   23.189  428.814   29.618  463.126   37.275   20.669   0.7165   21.461   0.8684 -0.7921524 1.125847 
1 1 1    5   25   12 f   7.9245   0.7009   65.027   10.764   72.753   14.163   54.459   16.564   8.5062   0.8325   7.3427   1.1279 1.163536 1.401872 
1 1 1    5   25   13 o   9.0732   0.6690   82.817   11.905   82.303   15.378   83.586   18.806   9.0447   0.8501   9.1018   1.0331 -0.5710125E-01 1.337926 
1 1 1    5   25   14 o   29.951   0.6355  912.085   36.059  932.424   44.654  873.963   61.135   30.469   0.7328   29.433   1.0385 1.035637 1.271046 
1 1 1    5   25   15 o   30.798   0.6260  935.683   36.813  894.521   45.269  1016.05   63.253   29.842   0.7585   31.754   0.9960 -1.911631 1.251918 
1 1 1    5   25   16 o   17.534   0.5781  301.409   19.342  284.577   23.710  334.898   33.443   16.834   0.7042   18.235   0.9170 -1.401033 1.156219 
1 1 1    5   25   17 o   16.111   0.5539  252.212   15.874  242.238   18.435  280.818   31.219   15.537   0.5933   16.686   0.9355 -1.148587 1.107751 
1 1 1    5   25   18 o   15.702   0.5555  237.260   15.521  225.309   17.990  272.062   30.700   14.983   0.6004   16.422   0.9347 -1.438690 1.110927 
1 1 1    5   25   19 o   14.515   0.5868  208.260   14.901  204.179   17.221  220.422   29.726   14.262   0.6037   14.768   1.0064 -0.5062256 1.173632 
1 1 1    5   25   20 o   3.8939   0.9491   5.3552   8.8274  -2.6613   10.168   29.884   17.786   2.4446   1.0752   5.3432   1.5643 -2.898608 1.898189 
1 1 1    5   25   21 o   19.317   0.5510  346.114   18.816  316.327   21.587  440.281   38.383   17.749   0.6081   20.885   0.9189 -3.135897 1.101906 
1 1 1    5   25   22 o   11.407   0.6556  133.669   13.086  136.230   15.276  126.611   25.363   11.643   0.6560   11.170   1.1353 0.4730539 1.311216 
1 1 1    5   25   23 o   12.226   0.6939  153.189   16.348  159.388   20.778  143.117   26.485   12.575   0.8262   11.877   1.1150 0.6979122 1.387752 
1 1 1    5   25   24 o   4.4005   1.0247   12.429   11.891  -3.9201   15.509   35.747   18.522   3.0100   1.3257   5.7910   1.5629 -2.780985 2.049455 
1 1 1    5   25   25 o   12.961   0.7323  171.429   17.722  173.392   21.587  167.368   31.039   13.109   0.8234   12.813   1.2112 0.2960844 1.464593 
1 1 1    5   25   26 o   16.268   0.6765  264.874   20.619  259.037   24.982  277.345   36.516   16.025   0.7794   16.511   1.1058 -0.4851189 1.352919 
1 1 1    5   25   27 o   14.689   0.6687  203.177   18.691  171.680   22.581  271.709   33.308   13.027   0.8667   16.352   1.0185 -3.325313 1.337348 
1 1 1    5   25   28 o   16.343   0.7795  269.784   25.478  269.784   25.478   0.0000   0.0000   16.343   0.7795  ?   ?       ?      ? 
1 1 1    5   25   29 o   7.2876   0.9842   53.408   13.835   43.072   17.578   70.237   22.428   6.3308   1.4229   8.2444   1.3602 -1.913648 1.968458 
1 1 1    5   25   30 o   17.890   0.6410  322.569   21.932  315.798   27.168  335.235   37.159   17.664   0.7690   18.116   1.0256 -0.4514294 1.281904 
1 1 1    5   25   31 o   5.8413   1.2134   37.809   16.106   19.464   24.537   51.697   21.348   4.8199   1.8360   6.8626   1.5871 -2.042645 2.426867 
1 1 1    5   25   32 o   14.761   0.6903  217.041   19.117  241.355   34.192  205.984   23.057   15.290   1.1181   14.232   0.8100 1.058546 1.380674 
1 1 1    5   25   33 o   12.614   0.7563  166.535   17.470  159.228   31.413  169.807   21.021   12.324   1.2745   12.904   0.8145 -0.5801706 1.512508 
1 1 1    5   25   34 o   14.285   0.7024  216.913   18.629  192.128   31.976  229.647   22.920   13.558   1.1792   15.013   0.7634 -1.454597 1.404737 
1 1 1    5   25   35 o   12.236   0.7267  155.971   16.672  153.730   28.960  157.082   20.391   12.089   1.1978   12.382   0.8234 -0.2933674 1.453498 
1 1 1    5   25   36 o   9.5100   0.6944   94.003   13.043  113.993   18.920   75.899   18.006   10.502   0.9008   8.5177   1.0570 1.984498 1.388735 
1 1 1    5   25   37 o   16.868   0.5437  292.980   18.339  290.641   26.163  295.240   25.714   16.795   0.7789   16.940   0.7590 -0.1449280 1.087492 
1 1 1    5   25   38 o   5.2730   0.9631   30.034   11.116   51.182   16.759   13.424   14.853   6.7533   1.2878   3.7926   1.4324 2.960725 1.926164 
1 1 1    5   25   39 o   12.979   0.5787  175.621   15.021  179.682   21.413  171.686   21.077   13.129   0.8155   12.830   0.8214 0.2992668 1.157498 
1 1 1    5   25   40 f   8.0852   0.7982   72.491   12.281   91.169   17.690   55.115   17.063   9.2347   0.9578   6.9357   1.2771 2.299028 1.596383 
1 1 1    5   25   41 o   9.5118   0.6889   98.521   12.994   89.642   18.978  106.358   17.829   9.0485   1.0487   9.9751   0.8937 -0.9266300 1.377821 
1 1 1    5   26    0 o   19.704   0.4856  385.054   17.135  379.698   20.094  399.331   32.808   19.469   0.5160   19.939   0.8227 -0.4701176 0.9711715 
1 1 1    5   26    1 o   11.804   0.5625  155.195   11.004  170.817   12.842  112.029   21.346   13.059   0.4917   10.549   1.0118 2.510343 1.124910 
1 1 1    5   26    2 o   10.078   0.5366  104.179   9.6518  107.074   11.417   96.931   18.067   10.337   0.5522   9.8181   0.9201 0.5192518 1.073104 
1 1 1    5   26    3 o   39.694   0.6376  1588.50   45.254  1594.03   53.252  1574.13   85.860   39.867   0.6679   39.522   1.0862 0.3447227 1.275124 
1 1 1    5   26    4 o   34.400   0.5855  1185.37   36.408  1180.85   43.060  1196.69   68.188   34.319   0.6274   34.481   0.9888 -0.1625404 1.171003 
1 1 1    5   26    5 o   21.298   0.4914  452.452   19.429  448.045   23.405  462.222   34.846   21.145   0.5534   21.451   0.8122 -0.3062172 0.9828461 
1 1 1    5   26    6 o   40.152   0.6300  1591.32   46.020  1550.75   54.392  1693.53   86.332   39.313   0.6918   40.992   1.0530 -1.678890 1.259938 
1 1 1    5   26    7 f   17.084   0.4827  291.798   15.513  289.729   18.927  296.035   27.079   17.002   0.5566   17.166   0.7887 -0.1641426 0.9653577 
1 1 1    5   26    8 o   13.385   0.4879  177.500   12.484  172.185   15.416  187.625   21.276   13.104   0.5882   13.665   0.7785 -0.5610523 0.9757265 
1 1 1    5   26    9 o   11.437   0.5031  129.398   11.044  124.659   13.688  138.237   18.694   11.148   0.6139   11.727   0.7971 -0.5789957 1.006112 
1 1 1    5   26   10 o   29.675   0.5429  853.948   29.652  809.295   35.146  964.231   55.234   28.402   0.6187   30.948   0.8924 -2.546024 1.085864 
1 1 1    5   26   11 o   22.889   0.5632  520.017   25.335  493.230   32.563  561.102   40.327   22.160   0.7347   23.618   0.8537 -1.457466 1.126359 
1 1 1    5   26   12 o   39.209   0.6900  1522.60   52.379  1450.04   65.564  1650.64   87.088   37.970   0.8634   40.447   1.0766 -2.477127 1.379996 
1 1 1    5   26   13 o   5.5698   0.8781   32.266   9.4710   29.605   12.545   35.794   14.443   5.3058   1.2091   5.8338   1.2736 -0.5279498 1.756143 
1 1 1    5   26   14 o   11.234   0.6116  126.782   13.351  125.805   16.952  128.378   21.665   11.186   0.7577   11.282   0.9602 -0.9546852E-01 1.223154 
1 1 1    5   26   15 o   30.782   0.6401  963.594   37.289  981.706   46.086  929.254   63.457   31.247   0.7375   30.317   1.0466 0.9299603 1.280289 
1 1 1    5   26   16 o   15.822   0.5473  247.956   15.476  243.280   18.107  260.633   29.812   15.571   0.5814   16.073   0.9274 -0.5029926 1.094573 
1 1 1    5   26   17 o   28.375   0.6013  814.566   29.580  817.891   34.223  804.744   58.812   28.544   0.5995   28.205   1.0426 0.3389111 1.202636 
1 1 1    5   26   18 o   17.593   0.5379  294.351   16.944  275.016   19.655  350.299   33.434   16.552   0.5938   18.634   0.8971 -2.082695 1.075806 
1 1 1    5   26   19 o   14.278   0.6310  217.143   15.154  228.266   17.521  184.113   30.192   15.080   0.5809   13.475   1.1203 1.605127 1.261967 
1 1 1    5   26   20 o   40.599   0.6845  1642.14   48.219  1618.50   55.569  1714.19   97.013   40.121   0.6925   41.077   1.1809 -0.9563370 1.368949 
1 1 1    5   26   21 o   22.805   0.5880  520.702   23.034  517.313   26.460  531.309   46.806   22.700   0.5828   22.911   1.0215 -0.2114010 1.176058 
1 1 1    5   26   22 o   25.365   0.6297  637.062   30.209  612.187   36.801  688.453   52.896   24.658   0.7462   26.073   1.0144 -1.415352 1.259300 
1 1 1    5   26   23 o   22.010   0.6198  478.648   25.934  456.375   31.720  523.555   45.040   21.285   0.7451   22.734   0.9906 -1.449297 1.239547 
1 1 1    5   26   24 o   11.710   0.6817  134.654   15.634  119.446   19.806  159.791   25.463   10.868   0.9112   12.553   1.0142 -1.685311 1.363449 
1 1 1    5   26   25 o   16.736   0.6273  278.254   20.213  265.170   25.107  302.355   34.076   16.210   0.7744   17.261   0.9871 -1.050726 1.254601 
1 1 1    5   26   26 o   5.6586   1.1470   31.209   13.115   24.329   15.970   45.462   22.984   4.8415   1.4971   6.4757   1.7382 -1.634212 2.294059 
1 1 1    5   26   27 f   5.8374   1.1529   32.290   13.693   21.807   16.725   53.597   23.845   4.6621   1.5418   7.0128   1.7145 -2.350663 2.305806 
1 1 1    5   26   28 o   7.9850   1.0668   70.631   15.405   76.182   18.810   59.324   26.846   8.6330   1.0894   7.3371   1.8344 1.295894 2.133503 
1 1 1    5   26   29 o   16.126   0.6577  264.668   20.234  264.008   25.106  265.891   34.181   16.142   0.7777   16.109   1.0609 0.3265572E-01 1.315388 
1 1 1    5   26   30 o   5.0525   0.9923   19.193   12.748  -5.3335   16.612   54.323   19.882   3.0298   1.3511   7.0752   1.4536 -4.045358 1.984585 
1 1 1    5   26   31 o   8.0488   1.1568   71.444   17.787   71.242   27.471   71.590   23.341   7.9814   1.7676   8.1161   1.4929 -0.1346803 2.313699 
1 1 1    5   26   32 o   10.826   0.9467  136.449   16.993   98.758   30.858  152.854   20.358   9.4184   1.7008   12.234   0.8320 -2.815707 1.893382 
1 1 1    5   26   33 o   17.226   0.7648  302.485   26.348   0.0000   0.0000  302.485   26.348  ?   ?    17.226   0.7648      ?      ? 
1 1 1    5   26   34 o   8.9122   0.9303   87.471   14.600   79.988   26.143   90.863   17.600   8.4434   1.6068   9.3810   0.9381 -0.9375849 1.860598 
1 1 1    5   26   35 o   6.9969   1.0496   56.627   13.355   48.357   24.341   60.189   15.974   6.4106   1.8159   7.5832   1.0532 -1.172650 2.099223 
1 1 1    5   26   36 o   3.9239   1.0038   13.989   10.243   22.003   15.728   8.0863   13.497   4.4784   1.4957   3.3694   1.3392 1.109023 2.007636 
1 1 1    5   26   37 o   3.7462   0.9988   12.663   10.496   6.2028   15.640   17.957   14.158   3.3943   1.4067   4.0982   1.4182 -0.7039421 1.997526 
1 1 1    5   26   38 o   4.8724   1.0298   27.600   10.757   29.018   16.155   26.470   14.419   4.9682   1.4999   4.7765   1.4114 0.1917057 2.059545 
1 1 1    5   26   39 o   8.8692   0.7183   85.442   12.616   76.883   18.453   92.953   17.288   8.3941   1.0992   9.3443   0.9250 -0.9502335 1.436604 
1 1 1    5   26   40 o   17.272   0.5439  313.361   18.781  325.922   26.905  301.424   26.228   17.616   0.7637   16.929   0.7746 0.6867085 1.087779 
1 1 1    5   27    0 o   17.837   0.5053  330.291   15.627  342.156   18.235  297.474   30.326   18.479   0.4934   17.194   0.8819 1.285608 1.010521 
1 1 1    5   27    1 o   17.342   0.4761  295.959   14.955  288.283   17.619  315.748   28.289   16.960   0.5194   17.724   0.7981 -0.7632713 0.9521989 
1 1 1    5   27    2 o   15.724   0.4840  245.033   13.777  240.888   16.258  255.590   25.946   15.503   0.5243   15.944   0.8137 -0.4408541 0.9679824 
1 1 1    5   27    3 o   16.469   0.4942  276.271   14.752  281.894   17.588  262.930   27.090   16.771   0.5244   16.168   0.8378 0.6025333 0.9883357 
1 1 1    5   27    4 o   15.606   0.4773  240.622   13.855  234.250   16.654  254.951   24.973   15.286   0.5447   15.926   0.7840 -0.6399040 0.9546968 
1 1 1    5   27    5 o   20.631   0.4903  423.637   18.771  417.486   22.581  437.395   33.771   20.406   0.5533   20.856   0.8096 -0.4503040 0.9806173 
1 1 1    5   27    6 o   25.889   0.5177  668.494   24.751  661.021   29.680  685.557   44.850   25.675   0.5780   26.103   0.8591 -0.4285851 1.035432 
1 1 1    5   27    7 o   16.646   0.4691  269.451   14.880  251.414   18.176  306.107   25.911   15.835   0.5739   17.458   0.7421 -1.622407 0.9381258 
1 1 1    5   27    8 o   27.504   0.5329  755.966   26.989  750.019   32.314  769.684   49.079   27.350   0.5908   27.659   0.8872 -0.3095074 1.065898 
1 1 1    5   27    9 o   24.871   0.5126  612.243   23.675  597.730   28.437  645.020   42.735   24.416   0.5824   25.326   0.8437 -0.9101486 1.025167 
1 1 1    5   27   10 o   14.021   0.5353  196.217   14.941  184.220   20.002  211.363   22.474   13.541   0.7386   14.501   0.7749 -0.9598188 1.070525 
1 1 1    5   27   11 o   33.732   0.6422  1145.52   42.053  1141.20   53.366  1152.61   68.304   33.680   0.7923   33.784   1.0109 -0.1043091 1.284347 
1 1 1    5   27   12 o   11.932   0.5709  143.176   13.481  142.364   17.798  144.270   20.648   11.898   0.7479   11.966   0.8627 -0.6828594E-01 1.141814 
1 1 1    5   27   13 o   25.794   0.5883  669.503   29.218  668.092   36.649  671.964   48.398   25.781   0.7108   25.807   0.9377 -0.2566910E-01 1.176646 
1 1 1    5   27   14 o   18.268   0.5568  331.682   19.730  319.327   24.819  352.893   32.521   17.824   0.6962   18.712   0.8690 -0.8870373 1.113505 
1 1 1    5   27   15 o   22.668   0.5769  513.490   25.118  503.284   31.274  532.040   42.163   22.375   0.6989   22.961   0.9181 -0.5865574 1.153841 
1 1 1    5   27   16 o   54.175   0.8349  3028.88   78.065  3079.73   90.472  2880.69  154.455   55.292   0.8181   53.057   1.4556 2.234928 1.669722 
1 1 1    5   27   17 o   5.5315   0.8846   36.704   9.4362   45.346   11.307   16.879   17.126   6.7073   0.8429   4.3557   1.5554 2.351579 1.769113 
1 1 1    5   27   18 o   13.239   0.5669  169.095   13.484  160.281   15.716  193.678   26.247   12.632   0.6221   13.846   0.9479 -1.213490 1.133750 
1 1 1    5   27   19 o   33.176   0.6223  1092.98   35.997  1075.03   41.564  1146.85   72.005   32.711   0.6353   33.641   1.0702 -0.9299698 1.244581 
1 1 1    5   27   20 o   4.3874   0.9375   21.221   9.2527   26.904   10.837   5.9400   17.772   5.0538   1.1032   3.7210   1.5162 1.332719 1.875049 
1 1 1    5   27   21 o   22.464   0.5673  494.502   22.264  479.951   25.657  538.862   44.798   21.858   0.5869   23.070   0.9709 -1.212229 1.134513 
1 1 1    5   27   22 o   4.2279   0.9848   8.4870   11.429  -9.4707   14.744   35.523   18.091   2.6882   1.2284   5.7677   1.5396 -3.079529 1.969563 
1 1 1    5   27   23 o   19.509   0.6121  366.864   22.952  324.732   28.166  450.126   39.596   17.939   0.7851   21.079   0.9392 -3.140236 1.224131 
1 1 1    5   27   24 o   10.229   0.7883  105.304   15.320  102.389   18.806  111.054   26.416   10.050   0.9356   10.408   1.2690 -0.3576632 1.576655 
1 1 1    5   27   25 o   3.6187   0.9410   9.9041   9.6912  -3.1133   15.836   17.699   12.254   3.0705   1.3463   4.1668   1.3151 -1.096221 1.882013 
1 1 1    5   27   26 o   5.9059   1.0923   37.828   13.005   39.383   17.324   35.820   19.685   6.0462   1.4511   5.7656   1.6330 0.2806005 2.184551 
1 1 1    5   27   27 o   9.0365   0.8602   83.488   15.061   81.745   18.992   86.441   24.721   8.9412   1.0620   9.1318   1.3535 -0.1906633 1.720474 
1 1 1    5   27   28 o   12.396   0.7585  157.608   17.622  157.344   21.479  158.153   30.820   12.437   0.8635   12.355   1.2473 0.8168507E-01 1.517063 
1 1 1    5   27   29 o   19.395   0.6392  383.587   23.761  382.699   29.649  385.180   39.729   19.420   0.7634   19.370   1.0255 0.4988289E-01 1.278416 
1 1 1    5   27   30 o   13.987   0.7973  202.994   22.190  198.026   32.837  207.170   30.103   13.802   1.1896   14.172   1.0621 -0.3698587 1.594693 
1 1 1    5   27   31 o   8.0192   1.5044   70.682   23.243   0.0000   0.0000   70.682   23.243  ?   ?    8.0192   1.5044      ?      ? 
1 1 1    5   27   32 o   16.670   0.6981  291.194   21.369  276.069   38.157  298.106   25.793   16.238   1.1749   17.101   0.7541 -0.8627930 1.396127 
1 1 1    5   27   33 o   7.1083   1.0471   55.069   13.821   57.410   24.308   53.950   16.802   7.0567   1.7346   7.1599   1.1733 -0.1031990 2.094183 
1 1 1    5   27   34 o   3.4766   0.8957   4.8127   11.030 -43.9390   21.307   22.659   12.891   2.4202   1.1967   4.5329   1.3331 -2.112696 1.791431 
1 1 1    5   27   35 o   7.5747   1.1202   67.276   16.669   53.642   24.394   79.220   22.832   6.6492   1.7933   8.5002   1.3430 -1.851054 2.240413 
1 1 1    5   27   36 o   4.3085   1.0291   19.971   10.574   25.111   15.734   15.736   14.281   4.6875   1.4913   3.9295   1.4184 0.7580156 2.058111 
1 1 1    5   27   37 o   8.0528   0.7490   69.125   11.992   80.280   17.707   59.673   16.299   8.6682   1.0214   7.4374   1.0957 1.230754 1.497956 
1 1 1    5   27   38 o   5.2560   0.9936   31.585   10.911   45.650   16.719   21.150   14.401   6.2291   1.3785   4.2829   1.4313 1.946258 1.987132 
1 1 1    5   27   39 o   8.0725   0.7570   73.002   11.917   59.911   17.593   84.102   16.199   7.2915   1.2064   8.8534   0.9149 -1.561890 1.514041 
1 1 1    5   28    0 o   17.122   0.4820  289.663   14.573  284.664   16.934  303.937   28.616   16.855   0.5023   17.388   0.8229 -0.5324688 0.9640826 
1 1 1    5   28    1 o   19.590   0.4837  374.345   17.057  361.119   19.969  410.026   32.800   18.983   0.5260   20.197   0.8120 -1.214323 0.9674898 
1 1 1    5   28    2 o   18.331   0.4840  333.151   16.109  327.588   19.048  347.119   30.185   18.079   0.5268   18.582   0.8122 -0.5029907 0.9680610 
1 1 1    5   28    3 o   6.1830   0.6392   35.919   7.3100   32.231   8.6276   45.302   13.763   5.6639   0.7616   6.7020   1.0268 -1.038110 1.278409 
1 1 1    5   28    4 o   21.323   0.4902  444.819   19.313  427.105   23.019  486.939   35.495   20.639   0.5576   22.006   0.8065 -1.366791 0.9804994 
1 1 1    5   28    5 o   5.1122   0.7588   28.698   7.2477   32.492   8.9411   21.429   12.377   5.6845   0.7865   4.5400   1.2980 1.144486 1.517632 
1 1 1    5   28    6 o   19.223   0.4973  376.683   17.624  385.707   21.297  357.072   31.395   19.612   0.5429   18.834   0.8334 0.7776527 0.9946993 
1 1 1    5   28    7 o   15.791   0.4760  247.104   14.250  240.206   17.440  260.958   24.716   15.474   0.5635   16.107   0.7672 -0.6329985 0.9519644 
1 1 1    5   28    8 o   23.063   0.5099  540.609   21.671  550.301   26.137  519.288   38.766   23.422   0.5580   22.705   0.8537 0.7171879 1.019870 
1 1 1    5   28    9 o   8.6340   0.5220   71.341   8.7293   51.191   11.152  103.223   14.027   7.1327   0.7817   10.135   0.6920 -3.002566 1.044021 
1 1 1    5   28   10 o   12.955   0.5382  168.225   13.908  160.849   18.857  177.023   20.595   12.646   0.7456   13.264   0.7764 -0.6173973 1.076384 
1 1 1    5   28   11 o   25.311   0.5705  641.187   28.401  624.509   36.742  665.943   44.766   24.918   0.7373   25.703   0.8708 -0.7842522 1.141013 
1 1 1    5   28   12 o   16.222   0.5434  263.421   17.468  254.874   23.023  275.014   26.814   15.920   0.7231   16.525   0.8113 -0.6049480 1.086819 
1 1 1    5   28   13 o   32.713   0.6293  1068.63   39.735  1039.41   49.717  1120.30   66.108   32.134   0.7736   33.291   0.9929 -1.156731 1.258671 
1 1 1    5   28   14 o   10.760   0.5879  115.034   12.460  107.879   16.076  125.802   19.721   10.352   0.7765   11.168   0.8829 -0.8159685 1.175788 
1 1 1    5   28   15 o   31.158   0.6342  982.769   37.616  989.953   46.643  969.405   63.617   31.365   0.7435   30.950   1.0277 0.4149837 1.268497 
1 1 1    5   28   16 o   20.669   0.5226  414.675   19.705  394.280   23.219  467.172   37.252   19.817   0.5858   21.521   0.8655 -1.703909 1.045115 
1 1 1    5   28   17 o   10.622   0.5664  109.966   11.446  102.356   13.951  125.644   20.024   10.089   0.6914   11.156   0.8974 -1.067348 1.132896 
1 1 1    5   28   18 o   9.6486   0.6387   91.719   11.276   88.439   13.355   99.863   21.043   9.3743   0.7123   9.9230   1.0603 -0.5487299 1.277383 
1 1 1    5   28   19 o   17.270   0.5776  305.067   17.422  309.665   20.294  292.183   33.969   17.559   0.5779   16.981   1.0002 0.5772552 1.155137 
1 1 1    5   28   20 o   6.3007   1.0216   42.996   12.508   46.732   16.397   37.798   19.343   6.6575   1.2779   5.9438   1.5942 0.7136893 2.043207 
1 1 1    5   28   21 f   30.792   0.6557  952.898   38.302  937.478   47.050  983.195   65.952   30.485   0.7717   31.099   1.0604 -0.6144352 1.311443 
1 1 1    5   28   22 o   15.585   0.6241  238.714   18.843  219.089   23.479  274.228   31.584   14.729   0.7970   16.442   0.9605 -1.713048 1.248116 
1 1 1    5   28   23 o   18.915   0.6245  358.394   22.549  349.397   27.840  375.551   38.448   18.607   0.7481   19.223   1.0001 -0.6153526 1.248913 
1 1 1    5   28   24 o   21.215   0.5183  454.141   21.982  471.404   31.405  437.562   30.777   21.611   0.7266   20.818   0.7392 0.7935581 1.036507 
1 1 1    5   28   25 o   20.580   0.5206  427.781   21.411  451.089   30.582  405.374   29.985   21.133   0.7236   20.027   0.7486 1.106453 1.041141 
1 1 1    5   28   26 o   20.916   0.5157  442.318   21.565  456.379   30.965  429.074   30.052   21.239   0.7290   20.593   0.7296 0.6453762 1.031408 
1 1 1    5   28   27 o   10.705   0.7587  118.931   15.758  122.855   20.202  112.834   25.183   10.971   0.9207   10.439   1.2062 0.5323992 1.517441 
1 1 1    5   28   28 o   14.196   0.6680  203.628   18.399  195.753   23.159  217.104   30.298   13.865   0.8352   14.528   1.0427 -0.6636505 1.335957 
1 1 1    5   28   29 o   8.7302   0.9617   82.739   15.183   85.346   18.605   77.542   26.268   9.0968   1.0226   8.3636   1.6290 0.7332449 1.923370 
1 1 1    5   28   30 o   11.609   0.8653  139.603   19.964  157.725   30.347  125.777   26.507   12.259   1.2378   10.959   1.2094 1.299990 1.730509 
1 1 1    5   28   31 o   4.7241   1.2057   21.517   14.413   27.052   22.614   17.730   18.704   5.0847   1.7903   4.3636   1.6155 0.7211232 2.411453 
1 1 1    5   28   32 o   11.938   0.8430  149.671   20.063  162.103   29.859  139.438   27.089   12.379   1.2060   11.496   1.1782 0.8837147 1.685993 
1 1 1    5   28   33 o   12.890   0.6970  168.075   17.075  191.255   29.842  156.792   20.820   13.457   1.1088   12.322   0.8448 1.134383 1.393976 
1 1 1    5   28   34 o   14.246   0.7947  217.952   22.496  244.350   31.778  191.430   31.852   15.176   1.0470   13.317   1.1959 1.859593 1.589463 
1 1 1    5   28   35 o   8.9486   0.6974   84.654   12.413   85.250   18.553   84.170   16.701   8.9517   1.0363   8.9456   0.9335 0.6085396E-02 1.394727 
1 1 1    5   28   36 o   14.025   0.5560  204.750   15.584  215.291   22.392  194.848   21.704   14.380   0.7786   13.670   0.7939 0.7104492 1.111931 
1 1 1    5   28   37 o   3.7401   0.9706   13.663   10.154   3.7773   15.269   21.502   13.596   3.1764   1.3570   4.3038   1.3881 -1.127366 1.941204 
1 1 1    5   28   38 o   9.0970   0.6867   90.079   12.398   85.528   18.357   93.897   16.811   8.8338   1.0390   9.3602   0.8980 -0.5263758 1.373311 
1 1 1    5   29    0 o   9.6018   0.5211   89.321   8.6478   86.173   9.8968   99.487   17.783   9.2696   0.5338   9.9340   0.8951 -0.6644983 1.042172 
1 1 1    5   29    1 o   4.7341   0.7488   26.309   6.3402   29.998   7.3368   15.430   12.599   5.4645   0.6713   4.0036   1.3387 1.460954 1.497624 
1 1 1    5   29    2 o   16.872   0.4881  283.856   14.818  281.084   17.447  291.034   28.071   16.742   0.5211   17.001   0.8256 -0.2583771 0.9762573 
1 1 1    5   29    3 o   13.966   0.4879  196.428   12.417  197.028   14.792  194.997   22.847   14.017   0.5276   13.916   0.8209 0.1004848 0.9758226 
1 1 1    5   29    4 o   33.309   0.5859  1113.06   35.050  1107.61   41.277  1127.15   66.364   33.215   0.6214   33.403   0.9934 -0.1888351 1.171703 
1 1 1    5   29    5 o   12.383   0.5226  162.267   11.659  174.875   14.083  134.801   20.786   13.204   0.5333   11.562   0.8989 1.642722 1.045190 
1 1 1    5   29    6 o   35.761   0.6073  1294.41   39.108  1301.81   46.257  1275.86   73.228   36.002   0.6424   35.520   1.0308 0.4822960 1.214605 
1 1 1    5   29    7 f   11.547   0.4916  130.512   10.885  122.374   13.409  146.235   18.639   11.040   0.6073   12.054   0.7732 -1.013672 0.9831322 
1 1 1    5   29    8 o   40.679   0.6515  1676.67   47.625  1685.31   56.253  1654.79   89.490   40.947   0.6869   40.410   1.1073 0.5374222 1.303021 
1 1 1    5   29    9 o   10.896   0.4939  117.757   10.420  113.232   13.070  125.652   17.264   10.619   0.6154   11.173   0.7726 -0.5539169 0.9877321 
1 1 1    5   29   10 o   22.163   0.5494  493.313   24.081  486.895   31.683  502.093   37.057   22.003   0.7200   22.322   0.8300 -0.3197956 1.098796 
1 1 1    5   29   11 o   10.500   0.5489  110.870   11.520  107.235   15.958  114.825   16.647   10.321   0.7731   10.679   0.7794 -0.3584518 1.097801 
1 1 1    5   29   12 o   6.4164   0.7328   42.844   8.9739   32.207   12.600   53.794   12.784   5.5302   1.1754   7.3026   0.8753 -1.772423 1.465513 
1 1 1    5   29   13 o   19.749   0.5444  390.087   21.026  380.595   26.895  405.006   33.718   19.455   0.6912   20.043   0.8411 -0.5877457 1.088711 
1 1 1    5   29   14 o   32.771   0.6249  1068.98   39.523  1029.50   49.346  1139.63   66.009   31.974   0.7717   33.568   0.9832 -1.593885 1.249879 
1 1 1    5   29   15 o   7.4271   0.7387   58.607   10.224   65.792   13.277   48.139   16.027   8.0777   0.8218   6.7764   1.2278 1.301296 1.477428 
1 1 1    5   29   16 o   14.131   0.5349  198.703   13.961  194.846   16.714  207.605   25.392   13.926   0.6001   14.335   0.8856 -0.4092636 1.069812 
1 1 1    5   29   17 o   26.753   0.5649  714.813   26.926  706.552   31.501  737.219   51.877   26.519   0.5939   26.987   0.9612 -0.4677372 1.129857 
1 1 1    5   29   18 o   18.617   0.5421  351.232   18.186  353.673   21.526  345.149   33.987   18.764   0.5736   18.471   0.9200 0.2929058 1.084193 
1 1 1    5   29   19 o   4.3840   0.9086   15.458   8.5082   7.3136   10.216   33.891   15.370   3.1350   1.1870   5.6330   1.3761 -2.497973 1.817281 
1 1 1    5   29   20 o   10.806   0.6780  116.218   14.405  107.075   18.463  130.439   23.027   10.283   0.8978   11.330   1.0162 -1.046749 1.355968 
1 1 1    5   29   21 o   13.238   0.6780  182.080   17.020  192.553   21.330  163.724   28.238   13.809   0.7723   12.667   1.1146 1.141853 1.356022 
1 1 1    5   29   22 o   5.2957   1.0303   30.495   12.629   46.579   16.644   8.6706   19.388   6.6201   1.3035   3.9713   1.5960 2.648732 2.060629 
1 1 1    5   29   23 o   26.892   0.5236  731.982   28.103  686.158   40.045  776.454   39.450   26.050   0.7686   27.733   0.7113 -1.683041 1.047210 
1 1 1    5   29   24 o   6.7836   0.8452   48.244   11.059   47.600   16.982   48.718   14.572   6.6694   1.3199   6.8977   1.0563 -0.2282944 1.690486 
1 1 1    5   29   25 o   24.081   0.5203  587.517   25.052  580.756   35.708  594.070   35.155   23.941   0.7458   24.222   0.7257 -0.2812824 1.040569 
1 1 1    5   29   26 o   6.9364   0.8553   51.338   11.409   45.799   17.116   55.767   15.304   6.5061   1.3592   7.3667   1.0387 -0.8606148 1.710682 
1 1 1    5   29   27 o   5.2559   1.0952   31.295   12.860   39.641   16.188   17.018   21.172   6.0271   1.3735   4.4846   1.7062 1.542486 2.190330 
1 1 1    5   29   28 o   8.1757   0.8667   69.199   13.656   55.362   17.985   88.038   20.987   7.1555   1.3048   9.1959   1.1411 -2.040352 1.733383 
1 1 1    5   29   29 o   16.718   0.6463  286.752   20.648  285.342   25.665  289.339   34.765   16.727   0.7672   16.708   1.0404 0.1899719E-01 1.292636 
1 1 1    5   29   30 o   11.952   0.8311  148.752   19.761  171.290   29.517  130.447   26.601   12.774   1.1553   11.129   1.1951 1.644986 1.662233 
1 1 1    5   29   31 o   8.5484   1.0469   80.703   17.249   80.600   26.535   80.779   22.700   8.4139   1.6358   8.6829   1.3072 -0.2689514 2.093894 
1 1 1    5   29   32 o   6.8568   1.1452   54.024   15.446   64.859   23.257   45.474   20.661   7.4848   1.6020   6.2288   1.6370 1.256061 2.290484 
1 1 1    5   29   33 f   5.4735   1.0750   28.189   12.266   59.163   22.171   14.527   14.724   7.0811   1.6028   3.8658   1.4329 3.215251 2.149963 
1 1 1    5   29   34 f   14.877   0.6877  237.718   19.146  222.699   32.816  245.469   23.575   14.360   1.1426   15.393   0.7657 -1.033594 1.375499 
1 1 1    5   29   35 o   6.9927   0.8306   53.384   11.144   70.147   16.832   40.301   14.870   8.0693   1.0430   5.9161   1.2929 2.153280 1.661119 
1 1 1    5   29   36 o   5.2702   0.9649   32.082   10.423   43.732   15.769   23.045   13.889   6.1135   1.3277   4.4270   1.4004 1.686476 1.929744 
1 1 1    5   29   37 f   4.0224   0.9681   16.834   9.8727   29.024   14.873   7.2310   13.201   4.8636   1.4324   3.1812   1.3027 1.682375 1.936138 
1 1 1    5   30    0 o   7.2771   0.5702   48.718   7.1053   44.890   8.0295   62.535   15.254   6.6867   0.6004   7.8674   0.9695 -1.180634 1.140338 
1 1 1    5   30    1 o   16.023   0.4914  255.168   13.853  251.998   16.084  264.279   27.264   15.852   0.5073   16.194   0.8418 -0.3416843 0.9828579 
1 1 1    5   30    2 o   16.694   0.4904  277.946   14.629  275.268   17.151  285.097   28.023   16.567   0.5176   16.821   0.8330 -0.2538853 0.9807253 
1 1 1    5   30    3 o   20.091   0.5028  407.328   18.107  409.128   21.343  402.707   34.204   20.196   0.5284   19.987   0.8557 0.2089024 1.005672 
1 1 1    5   30    4 o   11.050   0.5078  122.134   10.373  121.048   12.455  124.592   18.738   10.983   0.5671   11.118   0.8427 -0.1357718 1.015695 
1 1 1    5   30    5 o   37.403   0.6443  1447.34   42.524  1490.29   50.012  1335.25   80.789   38.514   0.6493   36.291   1.1131 2.222641 1.288591 
1 1 1    5   30    6 o   11.076   0.5316  127.147   10.802  133.401   13.100  113.860   19.094   11.529   0.5681   10.622   0.8988 0.9066191 1.063269 
1 1 1    5   30    7 o   9.5893   0.5836  101.035   9.9970  116.146   12.309   71.755   17.135   10.757   0.5721   8.4215   1.0173 2.335603 1.167163 
1 1 1    5   30    8 o   19.263   0.5002  377.222   17.851  384.184   21.627  362.342   31.620   19.566   0.5527   18.960   0.8339 0.6065178 1.000381 
1 1 1    5   30    9 o   13.011   0.5092  176.388   12.355  189.199   15.296  152.335   20.959   13.730   0.5570   12.291   0.8526 1.439578 1.018450 
1 1 1    5   30   10 o   10.555   0.5529  112.052   11.653  103.431   16.180  121.341   16.796   10.132   0.7985   10.978   0.7650 -0.8455763 1.105778 
1 1 1    5   30   11 o   22.095   0.5467  488.908   23.911  473.186   31.409  510.580   36.877   21.685   0.7242   22.505   0.8193 -0.8208065 1.093499 
1 1 1    5   30   12 o   9.9449   0.5751   99.578   11.374   85.921   15.730  114.542   16.466   9.2273   0.8524   10.663   0.7721 -1.435270 1.150108 
1 1 1    5   30   13 f   15.418   0.5291  237.921   16.102  230.393   20.987  248.692   25.105   15.131   0.6935   15.704   0.7993 -0.5732555 1.058227 
1 1 1    5   30   14 o   5.5441   0.8014   32.434   8.5577   33.347   11.621   31.352   12.650   5.6426   1.0688   5.4455   1.1943 0.1970820 1.602768 
1 1 1    5   30   15 o   29.827   0.5654  884.016   30.510  866.506   35.973  928.891   57.589   29.362   0.6126   30.292   0.9506 -0.9305954 1.130848 
1 1 1    5   30   16 o   25.565   0.5470  653.191   25.253  645.199   29.792  673.591   47.598   25.337   0.5879   25.794   0.9227 -0.4570026 1.094055 
1 1 1    5   30   17 o   17.839   0.5333  318.961   17.253  316.145   20.428  325.969   32.219   17.735   0.5759   17.943   0.8978 -0.2081528 1.066661 
1 1 1    5   30   18 o   6.1341   0.9345   40.073   11.127   40.791   15.700   39.349   15.772   6.1929   1.3086   6.0752   1.3346 0.1176724 1.869048 
1 1 1    5   30   19 o   23.139   0.6885  543.902   31.817  543.644   46.213  544.134   43.870   23.124   0.9992   23.154   0.9474 -0.2963829E-01 1.376938 
1 1 1    5   30   20 o   22.600   0.6981  519.412   31.536  545.406   45.056  494.449   44.154   23.160   0.9727   22.041   1.0016 1.119429 1.396233 
1 1 1    5   30   21 o   14.326   0.6351  207.275   17.741  203.482   22.609  213.354   28.621   14.179   0.7972   14.473   0.9888 -0.2933912 1.270158 
1 1 1    5   30   22 o   16.403   0.5219  275.492   16.908  240.789   24.836  305.467   23.082   15.410   0.8058   17.396   0.6634 -1.985291 1.043799 
1 1 1    5   30   23 o   7.1751   0.8016   52.356   11.081   67.093   17.174   41.846   14.503   8.0836   1.0623   6.2667   1.2009 1.816841 1.603295 
1 1 1    5   30   24 o   22.770   0.5142  525.609   23.399  520.855   33.701  530.033   32.512   22.664   0.7435   22.876   0.7106 -0.2125053 1.028472 
1 1 1    5   30   25 o   24.459   0.5252  612.769   25.413  518.327   36.350  703.063   35.542   22.566   0.8054   26.351   0.6744 -3.784662 1.050474 
1 1 1    5   30   26 o   20.589   0.5151  431.386   21.181  418.293   30.481  443.612   29.454   20.276   0.7516   20.902   0.7046 -0.6264114 1.030242 
1 1 1    5   30   27 o   22.878   0.5196  534.282   23.695  492.968   33.876  573.859   33.156   21.990   0.7703   23.767   0.6975 -1.776501 1.039163 
1 1 1    5   30   28 o   20.781   0.6180  421.045   24.549  372.251   29.914  521.692   42.962   19.085   0.7837   22.476   0.9557 -3.390940 1.235956 
1 1 1    5   30   29 o   9.0066   1.0041   88.617   17.361   87.779   26.940   89.213   22.704   8.8428   1.5813   9.1704   1.2379 -0.3276024 2.008198 
1 1 1    5   30   30 o   2.6569   0.8932 -21.3160   11.771  -6.2425   20.557 -28.6688   14.357   3.2859   1.4811   2.0278   0.9988 1.258036 1.786365 
1 1 1    5   30   31 o   5.0426   1.0238   27.983   14.218 -10.8026   22.870   52.421   18.153   3.2837   1.5113   6.8014   1.3816 -3.517710 2.047686 
1 1 1    5   30   32 o   3.1916   0.9973  -1.8023   12.684 -13.8969   21.119   5.0221   15.864   3.0379   1.4168   3.3453   1.4039 -0.3074358 1.994552 
1 1 1    5   30   33 o   10.166   0.9388  119.362   17.725   88.893   26.257  144.874   24.026   8.6878   1.5689   11.645   1.0317 -2.956824 1.877675 
1 1 1    5   30   34 o   4.8274   1.0236   29.856   11.941   7.9284   21.499   39.640   14.360   3.7835   1.6131   5.8714   1.2605 -2.087902 2.047190 
1 1 1    5   30   35 o   8.5409   0.7478   80.332   12.453   60.851   17.472  100.447   17.753   7.3879   1.1824   9.6940   0.9157 -2.306084 1.495543 
1 1 1    5   30   36 o   12.371   0.6137  164.264   14.932  200.754   21.445  129.923   20.804   13.790   0.7775   10.953   0.9497 2.837505 1.227403 
1 1 1    5   31    0 o   8.1623   0.5742   65.168   7.8269   63.623   8.8441   70.749   16.810   7.9621   0.5554   8.3624   1.0051 -0.4002218 1.148313 
1 1 1    5   31    1 o   21.060   0.5035  437.224   18.692  427.609   21.678  465.097   36.908   20.646   0.5250   21.474   0.8594 -0.8285198 1.007035 
1 1 1    5   31    2 o   2.8324   0.7739   3.3504   5.5997   0.9401   6.4573   10.659   11.245   2.1570   0.8998   3.5078   1.2595 -1.350856 1.547885 
1 1 1    5   31    3 o   10.738   0.5175  115.623   9.9933  115.114   11.779  116.930   18.877   10.710   0.5499   10.765   0.8768 -0.5493355E-01 1.034948 
1 1 1    5   31    4 o   2.2951   0.6863  -0.5289   5.7442   4.2544   7.0444 -10.0206   9.9232   2.5381   0.9795   2.0521   0.9616 0.4859834 1.372629 
1 1 1    5   31    5 o   8.9900   0.5208   78.261   8.9298   71.812   10.892   91.484   15.596   8.4533   0.6442   9.5268   0.8185 -1.073462 1.041651 
1 1 1    5   31    6 o   22.369   0.5192  509.852   21.084  518.818   25.150  488.645   38.678   22.735   0.5531   22.002   0.8789 0.7329960 1.038492 
1 1 1    5   31    7 o   25.748   0.5247  657.515   24.790  642.907   29.507  692.567   45.706   25.302   0.5831   26.193   0.8725 -0.8907909 1.049395 
1 1 1    5   31    8 o   17.146   0.4903  294.210   15.742  291.326   19.110  300.296   27.764   17.034   0.5609   17.257   0.8044 -0.2235012 0.9806850 
1 1 1    5   31    9 f   8.1294   0.5504   65.461   8.7147   61.844   10.997   71.568   14.289   7.8387   0.7014   8.4200   0.8485 -0.5812697 1.100893 
1 1 1    5   31   10 o   21.780   0.5505  478.661   23.696  481.369   31.251  474.997   36.344   21.866   0.7146   21.694   0.8377 0.1724930 1.101066 
1 1 1    5   31   11 o   9.5749   0.5673   92.382   10.855   87.214   15.120   97.879   15.594   9.2977   0.8131   9.8521   0.7914 -0.5543804 1.134658 
1 1 1    5   31   12 o   29.350   0.5881  865.884   33.601  853.333   42.721  886.244   54.410   29.103   0.7339   29.597   0.9192 -0.4935226 1.176265 
1 1 1    5   31   13 o   4.6733   0.8157   23.135   7.5784   23.453   10.736   22.820   10.699   4.7051   1.1505   4.6415   1.1567 0.6354284E-01 1.631426 
1 1 1    5   31   14 o   11.319   0.5398  128.088   12.143  119.359   16.111  139.567   18.476   10.879   0.7404   11.758   0.7857 -0.8787231 1.079597 
1 1 1    5   31   15 o   30.992   0.5717  960.526   32.086  947.283   37.917  993.926   60.218   30.686   0.6178   31.299   0.9620 -0.6131191 1.143307 
1 1 1    5   31   16 o   20.601   0.5233  427.651   19.732  426.787   23.561  429.681   36.112   20.604   0.5718   20.599   0.8765 0.4335403E-02 1.046527 
1 1 1    5   31   17 o   2.8653   0.8685  -0.0414   8.7227  -0.4373   13.932   0.2137   11.186   3.0005   1.2894   2.7302   1.1638 0.2702141 1.736920 
1 1 1    5   31   18 o   9.4954   0.6787   91.363   12.866   85.693   17.602   97.868   18.854   9.1804   0.9587   9.8105   0.9609 -0.6301489 1.357350 
1 1 1    5   31   19 o   9.9168   0.7254  103.754   13.883  123.770   18.722   79.305   20.692   11.047   0.8474   8.7862   1.1775 2.261181 1.450710 
1 1 1    5   31   20 o   8.8611   0.6990   80.266   12.360   73.678   17.365   87.029   17.595   8.4857   1.0232   9.2365   0.9525 -0.7508116 1.397919 
1 1 1    5   31   21 o   13.775   0.5337  194.835   14.448  176.327   21.936  209.014   19.201   13.170   0.8328   14.381   0.6676 -1.210938 1.067366 
1 1 1    5   31   22 o   3.7873   0.9489   10.880   9.0770   21.690   14.917   4.5238   11.438   4.5556   1.4524   3.0190   1.2214 1.536629 1.897706 
1 1 1    5   31   23 o   13.459   0.5462  185.504   14.553  172.302   21.702  196.293   19.618   13.002   0.8346   13.916   0.7049 -0.9132481 1.092401 
1 1 1    5   31   24 o   8.5790   0.6800   77.840   11.289   64.259   17.286   87.941   14.907   7.8717   1.0980   9.2862   0.8026 -1.414523 1.360094 
1 1 1    5   31   25 o   5.1794   0.9539   27.727   10.003   40.099   15.979   19.753   12.828   6.0473   1.3548   4.3116   1.3432 1.735732 1.907773 
1 1 1    5   31   26 o   4.0171   0.9218   16.445   9.4827   1.5700   15.405   25.521   12.033   3.2009   1.3651   4.8332   1.2390 -1.632294 1.843533 
1 1 1    5   31   27 o   4.9366   0.9322   28.186   9.9539   14.533   15.674   37.414   12.886   3.9883   1.4784   5.8849   1.1360 -1.896610 1.864411 
1 1 1    5   31   28 o   7.2849   0.9413   55.712   13.208   47.369   16.763   69.368   21.447   6.5422   1.3266   8.0276   1.3359 -1.485396 1.882624 
1 1 1    5   31   29 o   10.835   0.9173  128.750   19.601  110.876   28.536  144.717   26.971   10.029   1.4226   11.642   1.1584 -1.612234 1.834573 
1 1 1    5   31   30 o   10.324   0.9287  116.532   19.122  129.067   28.047  105.644   26.139   10.856   1.2918   9.7927   1.3346 1.062948 1.857439 
1 1 1    5   31   31 o   10.527   0.9537  129.428   18.294   95.457   28.168  154.212   24.059   8.9942   1.6257   12.059   0.9976 -3.064739 1.907370 
1 1 1    5   31   32 o   3.8910   1.1084   12.443   13.081   14.485   20.444   11.028   17.021   4.0697   1.6377   3.7122   1.4941 0.3575168 2.216856 
1 1 1    5   31   33 o   4.0481   1.0822   10.676   13.110   33.361   20.458  -5.1319   17.078   5.1631   1.7051   2.9330   1.3332 2.230085 2.164430 
1 1 1    5   31   34 o   11.584   0.5960  142.219   13.784  147.846   20.224  137.337   18.836   11.785   0.8581   11.383   0.8274 0.4023075 1.191997 
1 1 1    5   32    0 o   13.651   0.5083  183.710   11.911  180.110   13.635  195.309   24.472   13.398   0.5088   13.904   0.8800 -0.5066853 1.016535 
1 1 1    5   32    1 o   15.429   0.4853  227.769   13.169  215.844   15.155  264.521   26.606   14.666   0.5167   16.192   0.8216 -1.526176 0.9705480 
1 1 1    5   32    2 o   5.9372   0.7225   37.180   7.1136   37.941   8.1948   34.855   14.328   6.1415   0.6672   5.7329   1.2818 0.4086771 1.445065 
1 1 1    5   32    3 o   26.105   0.5483  693.519   25.164  700.989   29.380  672.954   48.749   26.422   0.5560   25.789   0.9452 0.6331463 1.096563 
1 1 1    5   32    4 o   2.9591   0.7918   6.3962   6.0642   6.2574   7.2945   6.7066   10.912   2.7634   1.0112   3.1548   1.2186 -0.3913736 1.583556 
1 1 1    5   32    5 o   20.299   0.5130  416.722   18.798  419.129   22.270  410.754   35.060   20.432   0.5450   20.166   0.8693 0.2666492 1.026007 
1 1 1    5   32    6 o   8.8529   0.5547   80.102   9.1785   82.176   11.230   75.929   15.931   9.0415   0.6210   8.6643   0.9193 0.3772268 1.109431 
1 1 1    5   32    7 o   20.102   0.5193  418.782   18.901  436.193   22.658  378.944   34.275   20.843   0.5436   19.362   0.8851 1.480936 1.038695 
1 1 1    5   32    8 o   19.435   0.5109  387.228   18.194  397.846   21.908  363.633   32.658   19.903   0.5504   18.968   0.8609 0.9345989 1.021782 
1 1 1    5   32    9 o   6.4171   0.7599   44.392   9.1311   57.440   12.573   29.827   13.283   7.5396   0.8338   5.2946   1.2706 2.245059 1.519748 
1 1 1    5   32   10 o   11.706   0.5515  137.574   12.877  125.817   17.506  151.433   19.007   11.164   0.7840   12.249   0.7759 -1.085061 1.103033 
1 1 1    5   32   11 o   7.0773   0.6517   50.819   9.1835   44.889   12.868   56.973   13.110   6.6513   0.9673   7.5033   0.8736 -0.8519459 1.303452 
1 1 1    5   32   12 o   19.202   0.5224  372.711   19.675  375.938   25.515  367.977   30.902   19.322   0.6603   19.083   0.8097 0.2390537 1.044775 
1 1 1    5   32   13 o   24.374   0.5454  588.959   26.106  545.779   33.396  656.805   41.861   23.262   0.7178   25.485   0.8213 -2.223063 1.090761 
1 1 1    5   32   14 f   18.016   0.5224  325.628   18.531  316.498   24.029  339.026   29.109   17.720   0.6780   18.312   0.7948 -0.5925713 1.044708 
1 1 1    5   32   15 o   14.443   0.4933  207.564   13.588  201.184   16.733  219.913   23.280   14.139   0.5918   14.746   0.7894 -0.6071634 0.9865504 
1 1 1    5   32   16 o   9.4688   0.5446   88.538   9.9849   82.630   12.461   99.135   16.689   9.0487   0.6886   9.8888   0.8438 -0.8400984 1.089113 
1 1 1    5   32   17 o   20.158   0.5662  411.621   22.424  410.306   29.097  413.544   35.188   20.144   0.7222   20.173   0.8722 -0.2848244E-01 1.132371 
1 1 1    5   32   18 o   16.119   0.5807  265.516   18.411  273.614   24.176  254.339   28.405   16.438   0.7354   15.800   0.8989 0.6379728 1.161351 
1 1 1    5   32   19 o   11.276   0.6441  131.969   14.248  146.359   19.130  114.042   21.353   12.004   0.7968   10.547   1.0123 1.457649 1.288277 
1 1 1    5   32   20 o   8.9271   0.6561   87.240   10.828   61.871   17.318  103.522   13.874   7.7411   1.1186   10.113   0.6859 -2.371923 1.312127 
1 1 1    5   32   21 o   15.676   0.5019  250.155   15.585  241.906   23.505  256.627   20.821   15.428   0.7618   15.924   0.6538 -0.4963112 1.003845 
1 1 1    5   32   22 o   9.3703   0.6215   90.217   11.366   88.405   18.052   91.408   14.631   9.2670   0.9740   9.4735   0.7722 -0.2065401 1.242961 
1 1 1    5   32   23 o   6.7003   0.7896   45.080   10.085   63.426   16.254   33.596   12.860   7.8279   1.0382   5.5728   1.1900 2.255152 1.579214 
1 1 1    5   32   24 o   22.931   0.5083  535.673   23.287  526.361   33.514  544.366   32.380   22.727   0.7373   23.134   0.6998 -0.4068527 1.016551 
1 1 1    5   32   25 o   5.3059   0.9170   32.158   9.6809   24.254   15.330   37.401   12.485   4.7137   1.4684   5.8980   1.0989 -1.184275 1.834011 
1 1 1    5   32   26 o   16.776   0.5136  287.919   17.187  284.024   25.137  291.339   23.552   16.655   0.7547   16.897   0.6969 -0.2421894 1.027251 
1 1 1    5   32   27 o   4.7440   0.9676   25.499   9.6512   22.472   15.386   27.463   12.393   4.5236   1.4780   4.9645   1.2492 -0.4408698 1.935132 
1 1 1    5   32   28 o   4.0762   0.9405   18.287   9.3201   8.7739   14.901   24.401   11.945   3.4973   1.4014   4.6552   1.2546 -1.157820 1.880932 
1 1 1    5   32   29 o   6.5448   1.1894   50.565   15.905   67.816   23.942   36.937   21.279   7.5580   1.6317   5.5317   1.7311 2.026219 2.378848 
1 1 1    5   32   30 o   5.1215   1.1995   31.576   14.555   24.944   21.448   37.237   19.817   4.7123   1.7325   5.5307   1.6594 -0.8183904 2.398969 
1 1 1    5   32   31 o   6.4930   1.2106   53.203   15.953   51.230   22.963   55.045   22.180   6.3411   1.7523   6.6448   1.6707 -0.3037605 2.421133 
1 1 1    5   32   32 o   6.3067   1.1347   50.610   14.415   43.265   22.197   55.967   18.957   5.7652   1.7621   6.8482   1.4302 -1.082963 2.269483 
1 1 1    5   32   33 o   2.6308   0.8827 -13.5985   11.924 -13.6632   19.963 -13.5626   14.867   2.8522   1.3451   2.4094   1.1435 0.4427989 1.765434 
1 1 1    5   33    0 o   19.715   0.5293  397.619   17.790  402.932   20.467  381.203   35.974   20.033   0.5108   19.397   0.9273 0.6358356 1.058679 
1 1 1    5   33    1 o   4.7737   0.7730   29.495   6.8069   35.311   7.7148   9.0505   14.463   5.9231   0.6512   3.6244   1.4022 2.298729 1.546047 
1 1 1    5   33    2 o   13.728   0.5386  198.851   12.551  207.511   14.536  173.470   24.884   14.377   0.5055   13.080   0.9512 1.297027 1.077220 
1 1 1    5   33    3 o   19.794   0.5293  403.444   18.246  412.468   21.264  378.251   35.530   20.266   0.5246   19.323   0.9194 0.9436131 1.058532 
1 1 1    5   33    4 o   11.326   0.5640  139.276   10.993  150.827   12.969  109.803   20.717   12.254   0.5292   10.399   0.9961 1.855886 1.127957 
1 1 1    5   33    5 o   18.116   0.5283  342.286   16.914  356.367   19.976  306.613   31.795   18.836   0.5302   17.397   0.9138 1.439404 1.056523 
1 1 1    5   33    6 o   8.9465   0.5699   82.745   9.3802   85.949   11.368   75.909   16.603   9.2432   0.6150   8.6497   0.9598 0.5935726 1.139870 
1 1 1    5   33    7 o   13.093   0.5179  176.678   12.429  182.825   15.002  163.224   22.193   13.488   0.5561   12.698   0.8739 0.7896633 1.035826 
1 1 1    5   33    8 o   24.850   0.5760  620.918   28.629  620.918   28.629   0.0000   0.0000   24.850   0.5760  ?   ?       ?      ? 
1 1 1    5   33    9 o   3.0373   1.1304   7.3152   9.1825   7.3152   9.1825   0.0000   0.0000   3.0373   1.1304  ?   ?       ?      ? 
1 1 1    5   33   10 o   18.660   0.7139  351.286   26.643  351.286   26.643   0.0000   0.0000   18.660   0.7139  ?   ?       ?      ? 
1 1 1    5   33   11 o   19.272   0.7078  374.755   27.282  374.755   27.282   0.0000   0.0000   19.272   0.7078  ?   ?       ?      ? 
1 1 1    5   33   12 o   18.626   0.6741  349.902   25.113  349.902   25.113   0.0000   0.0000   18.626   0.6741  ?   ?       ?      ? 
1 1 1    5   33   13 o   24.997   0.9747  636.697   48.729  636.697   48.729   0.0000   0.0000   24.997   0.9747  ?   ?       ?      ? 
1 1 1    5   33   14 o   18.838   0.6243  359.581   23.221  369.076   36.009  352.822   30.382   19.026   0.9463   18.649   0.8146 0.3773689 1.248587 
1 1 1    5   33   15 o   21.913   0.5486  484.900   23.760  474.204   31.145  499.789   36.749   21.646   0.7194   22.179   0.8285 -0.5331860 1.097227 
1 1 1    5   33   16 o   9.8633   0.6112   99.734   11.968   91.450   17.531  106.963   16.377   9.4640   0.9262   10.263   0.7979 -0.7985792 1.222499 
1 1 1    5   33   17 f   3.8577   0.8302   15.634   8.2541  -3.6963   14.439   25.017   10.060   2.8735   1.2717   4.8419   1.0676 -1.968355 1.660373 
1 1 1    5   33   18 o   9.2898   0.6542   88.967   12.039   76.083   17.183  101.390   16.873   8.6068   0.9982   9.9728   0.8460 -1.365970 1.308477 
1 1 1    5   33   19 o   6.7868   0.7608   50.228   9.1381   43.431   16.090   53.464   11.102   6.3247   1.3149   7.2488   0.7658 -0.9240370 1.521650 
1 1 1    5   33   20 o   7.7435   0.7714   72.047   9.9365   40.985   16.656   89.210   12.381   6.1063   1.3945   9.3806   0.6599 -3.274295 1.542726 
1 1 1    5   33   21 o   13.879   0.5131  193.693   14.139  214.915   21.658  177.930   18.666   14.527   0.7454   13.230   0.7054 1.296398 1.026294 
1 1 1    5   33   22 o   9.8660   0.5832  100.861   11.071   95.115   18.025  104.341   14.029   9.6034   0.9385   10.129   0.6926 -0.5252914 1.166351 
1 1 1    5   33   23 o   8.7203   0.6247   77.644   10.664   81.678   17.085   75.070   13.650   8.8806   0.9619   8.5600   0.7973 0.3205528 1.249397 
1 1 1    5   33   24 o   9.4260   0.6223   93.377   11.361   84.277   17.940   99.470   14.680   8.9932   0.9974   9.8587   0.7445 -0.8654709 1.244659 
1 1 1    5   33   25 o   15.159   0.5200  236.451   15.661  228.865   23.302  242.699   21.149   14.911   0.7813   15.406   0.6864 -0.4941750 1.040030 
1 1 1    5   33   26 o   13.407   0.5372  184.993   14.328  190.563   21.513  180.553   19.208   13.569   0.7927   13.245   0.7251 0.3245764 1.074350 
1 1 1    5   33   27 o   6.2988   0.8394   43.005   10.018   49.714   16.030   38.705   12.833   6.6709   1.2473   5.9266   1.1238 0.7443314 1.678889 
1 1 1    5   33   28 o   5.8268   1.0485   33.590   10.955   56.841   22.497   26.363   12.543   6.8506   1.6595   4.8030   1.2819 2.047574 2.096927 
1 1 1    5   33   29 o   8.5806   0.8845   81.142   12.949   85.473   25.147   79.579   15.106   8.4743   1.5405   8.6868   0.8695 -0.2125120 1.768918 
1 1 1    5   33   30 o   5.4392   1.2205   37.528   14.823   39.119   22.519   36.312   19.690   5.5040   1.7875   5.3744   1.6624 0.1296329 2.441094 
1 1 1    5   33   31 o   6.5392   1.2001   55.246   15.810   59.895   23.259   51.252   21.556   6.7884   1.7131   6.2901   1.6813 0.4983196 2.400273 
1 1 1    5   34    0 o   10.759   0.5501  114.750   9.8585  112.994   11.151  121.033   21.095   10.604   0.5258   10.914   0.9665 -0.3090334 1.100236 
1 1 1    5   34    1 o   3.9508   0.7931   9.1815   6.1372   3.3045   6.8810   32.045   13.572   2.4214   0.9581   5.4802   1.2640 -3.058799 1.586132 
1 1 1    5   34    2 o   5.8885   0.7294   35.184   7.1493   34.477   8.1750   37.484   14.742   5.8468   0.6991   5.9302   1.2804 -0.8338737E-01 1.458861 
1 1 1    5   34    3 o   17.600   0.5217  316.509   15.980  320.564   18.571  304.944   31.366   17.862   0.5199   17.338   0.9046 0.5239429 1.043313 
1 1 1    5   34    4 o   6.6596   0.6344   43.428   7.6997   41.338   9.0714   48.814   14.563   6.4008   0.7086   6.9185   1.0524 -0.5177021 1.268766 
1 1 1    5   34    5 o   9.0184   0.6265   91.638   9.5512  102.729   11.325   64.318   17.774   10.107   0.5603   7.9300   1.1207 2.176836 1.252958 
1 1 1    5   34    6 o   24.111   0.5564  604.953   23.618  625.453   27.778  551.466   44.868   24.938   0.5569   23.284   0.9635 1.653383 1.112885 
1 1 1    5   34    7 o   12.171   0.5073  147.184   11.494  143.164   13.829  156.168   20.672   11.927   0.5797   12.415   0.8326 -0.4880629 1.014504 
1 1 1    5   34    8 o   19.529   0.5256  394.808   18.435  407.637   21.932  363.920   34.030   20.131   0.5447   18.926   0.8990 1.204878 1.051173 
1 1 1    5   34    9 o   17.920   0.7158  324.580   25.656  324.580   25.656   0.0000   0.0000   17.920   0.7158  ?   ?       ?      ? 
1 1 1    5   34   10 o   2.2348   1.0955 -31.8178   16.626 -31.8178   16.626   0.0000   0.0000   2.2348   1.0955  ?   ?       ?      ? 
1 1 1    5   34   11 o   10.113   1.2440  105.951   25.161  105.951   25.161   0.0000   0.0000   10.113   1.2440  ?   ?       ?      ? 
1 1 1    5   34   12 o   21.018   0.9443  451.267   39.696  451.267   39.696   0.0000   0.0000   21.018   0.9443  ?   ?       ?      ? 
1 1 1    5   34   13 o   8.5685   0.7106   69.369   11.654   98.209   20.412   55.423   14.195   9.7775   1.0438   7.3594   0.9644 2.418045 1.421133 
1 1 1    5   34   14 o   12.528   0.5500  159.781   13.747  170.762   19.292  148.455   19.593   12.975   0.7434   12.082   0.8109 0.8933105 1.100087 
1 1 1    5   34   15 o   21.168   0.5651  468.333   23.193  526.730   30.636  389.923   35.499   22.810   0.6715   19.526   0.9090 3.283541 1.130168 
1 1 1    5   34   16 o   15.279   0.5404  237.767   16.462  241.079   22.511  233.961   24.134   15.405   0.7307   15.154   0.7963 0.2513533 1.080730 
1 1 1    5   34   17 o   17.648   0.5438  317.373   19.045  318.249   25.437  316.255   28.730   17.696   0.7187   17.600   0.8162 0.9624290E-01 1.087522 
1 1 1    5   34   18 o   3.1686   0.8541   7.0451   6.5568   10.556   13.656   5.9934   7.4747   3.6093   1.3709   2.7280   1.0190 0.8813267 1.708176 
1 1 1    5   34   19 o   6.2612   0.7408   41.647   8.2979   40.396   14.858   42.214   10.003   6.0919   1.2611   6.4306   0.7778 -0.3386683 1.481622 
1 1 1    5   34   20 f   6.9335   0.6648   47.215   8.8413   58.350   15.337   41.672   10.820   7.4956   1.0230   6.3713   0.8491 1.124253 1.329522 
1 1 1    5   34   21 o   9.5573   0.5890   97.025   10.657   82.652   17.397  105.659   13.484   8.9240   0.9747   10.191   0.6616 -1.266553 1.178033 
1 1 1    5   34   22 o   9.5383   0.5859   94.802   10.774   89.144   17.437   98.296   13.702   9.2654   0.9410   9.8112   0.6983 -0.5458174 1.171778 
1 1 1    5   34   23 o   11.481   0.5361  133.753   12.079  144.865   19.322  126.624   15.476   11.843   0.8158   11.120   0.6959 0.7222548 1.072255 
1 1 1    5   34   24 o   11.658   0.5424  138.939   12.448  148.512   19.659  132.531   16.083   11.962   0.8217   11.354   0.7083 0.6084805 1.084871 
1 1 1    5   34   25 o   7.2604   0.7008   55.440   9.8780   57.052   16.079   54.463   12.519   7.2982   1.1016   7.2227   0.8666 0.7558060E-01 1.401630 
1 1 1    5   34   26 o   6.4566   0.7917   45.928   9.6165   43.987   15.567   47.125   12.229   6.2223   1.2931   6.6908   0.9139 -0.4685349 1.583435 
1 1 1    5   34   27 o   6.0694   0.8432   40.161   9.7060   50.011   15.630   33.979   12.383   6.6528   1.2197   5.4861   1.1646 1.166646 1.686365 
1 1 1    5   34   28 o   6.5908   1.0057   53.493   11.367   45.542   23.202   56.004   13.039   5.9207   1.7998   7.2610   0.8979 -1.340337 2.011379 
1 1 1    5   34   29 f   3.5643   1.0209   8.5790   9.6025   18.732   20.651   5.7784   10.846   4.2072   1.6614   2.9213   1.1868 1.285878 2.041737 
1 1 1    5   35    0 o   12.896   0.5470  170.055   11.652  171.313   13.213  165.657   24.710   13.052   0.5062   12.740   0.9698 0.3119125 1.093923 
1 1 1    5   35    1 o   22.901   0.5428  529.357   21.465  527.475   24.745  535.078   43.143   22.893   0.5404   22.909   0.9416 -0.1560783E-01 1.085689 
1 1 1    5   35    2 o   11.628   0.5494  137.486   10.973  137.933   12.640  136.120   22.105   11.706   0.5399   11.550   0.9569 0.1567688 1.098737 
1 1 1    5   35    3 o   10.965   0.5780  129.376   10.624  136.479   12.285  108.306   21.158   11.646   0.5274   10.285   1.0286 1.361188 1.155974 
1 1 1    5   35    4 o   6.5134   0.7110   45.596   7.7683   47.290   9.0742   40.950   15.031   6.8422   0.6631   6.1846   1.2580 0.6575637 1.422061 
1 1 1    5   35    5 f   15.900   0.5350  265.051   14.844  275.329   17.403  237.609   28.435   16.539   0.5261   15.260   0.9317 1.279634 1.069995 
1 1 1    5   35    6 o   12.458   0.5288  158.337   11.854  159.767   14.032  154.774   22.153   12.593   0.5571   12.322   0.8989 0.2709970 1.057550 
1 1 1    5   35    7 o   4.0744   0.8131   17.872   6.7719   19.184   8.3453   15.341   11.587   4.2460   0.9993   3.9027   1.2830 0.3432631 1.626262 
1 1 1    5   35    8 o   19.297   0.5902  400.506   21.176  454.488   26.734  309.584   34.695   21.214   0.6301   17.380   0.9981 3.833843 1.180383 
1 1 1    5   35    9 o   13.976   0.6708  191.090   18.287  242.065   30.228  161.667   22.966   15.370   0.9834   12.582   0.9127 2.788001 1.341659 
1 1 1    5   35   10 o   8.9628   1.3445   84.157   24.102   84.157   24.102   0.0000   0.0000   8.9628   1.3445  ?   ?       ?      ? 
1 1 1    5   35   11 o   18.956   1.0561  370.352   40.039  370.352   40.039   0.0000   0.0000   18.956   1.0561  ?   ?       ?      ? 
1 1 1    5   35   12 o   18.496   0.9367  350.914   34.652  350.914   34.652   0.0000   0.0000   18.496   0.9367  ?   ?       ?      ? 
1 1 1    5   35   13 o   5.0567   1.5785   27.725   17.706   27.725   17.706   0.0000   0.0000   5.0567   1.5785  ?   ?       ?      ? 
1 1 1    5   35   14 o   17.054   0.7106  295.535   24.238  295.535   24.238   0.0000   0.0000   17.054   0.7106  ?   ?       ?      ? 
1 1 1    5   35   15 o   16.196   0.7184  266.779   23.271  266.779   23.271   0.0000   0.0000   16.196   0.7184  ?   ?       ?      ? 
1 1 1    5   35   16 o   6.2218   0.6677   33.639   7.4358   62.761   14.346   22.941   8.6949   7.8091   0.9185   4.6344   0.9693 3.174775 1.335353 
1 1 1    5   35   17 o   6.5097   0.6521   37.722   7.6844   65.441   14.586   27.073   9.0407   7.9684   0.9152   5.0511   0.9292 2.917294 1.304233 
1 1 1    5   35   18 o   9.7756   0.5416   98.235   9.9295   96.303   17.247   99.192   12.144   9.6642   0.8923   9.8869   0.6141 -0.2227221 1.083237 
1 1 1    5   35   19 o   3.3584   0.7969   11.932   6.2988   2.2676   13.182   14.791   7.1704   3.0105   1.2724   3.7063   0.9597 -0.6957848 1.593803 
1 1 1    5   35   20 o   5.4974   0.7860   31.754   7.6967   34.320   14.614   30.768   9.0542   5.5337   1.3357   5.4610   0.8290 0.7268906E-01 1.572034 
1 1 1    5   35   21 o   3.8502   0.8807   12.678   7.1889   25.107   13.947   8.1806   8.3893   4.7121   1.3869   2.9882   1.0858 1.723842 1.761371 
1 1 1    5   35   22 o   6.3329   0.7464   37.656   8.6690   69.383   15.421   22.997   10.482   8.1236   0.9491   4.5421   1.1521 3.581523 1.492723 
1 1 1    5   35   23 o   6.8526   0.7773   56.636   9.1018   36.586   15.572   67.041   11.218   5.6323   1.3907   8.0730   0.6948 -2.440719 1.554565 
1 1 1    5   35   24 o   3.1504   0.8643   8.0921   7.2382   7.3350   13.787   8.3801   8.5044   3.3043   1.3395   2.9964   1.0926 0.3079431 1.728598 
1 1 1    5   35   25 o   4.5223   0.8912   21.760   7.8297   29.153   14.383   18.647   9.3339   4.9750   1.3912   4.0697   1.1142 0.9053664 1.782384 
1 1 1    5   35   26 o   3.7569   0.8049   16.248   8.0549  -4.6383   14.355   25.846   9.7313   2.7059   1.2270   4.8080   1.0421 -2.102012 1.609794 
1 1 1    5   35   27 o   5.5222   0.8717   33.616   9.1724   44.803   15.225   27.243   11.492   6.1989   1.2708   4.8456   1.1936 1.353260 1.743441 
1 1 1    5   35   28 o   5.7685   1.0260   34.734   10.387   56.499   21.908   28.422   11.797   6.6129   1.6592   4.9241   1.2072 1.688790 2.051927 
1 1 1    5   36    0 o   20.561   0.5130  403.415   18.389  379.382   21.042  481.087   37.829   19.403   0.5422   21.718   0.8709 -2.315342 1.025914 
1 1 1    5   36    1 o   11.188   0.5366  120.005   10.268  113.906   11.660  141.069   21.669   10.631   0.5484   11.746   0.9224 -1.115493 1.073102 
1 1 1    5   36    2 o   4.3136   0.7884   21.510   6.5493   24.374   7.4618   11.902   13.667   4.8993   0.7615   3.7278   1.3808 1.171490 1.576833 
1 1 1    5   36    3 o   4.7040   0.8025   21.597   6.7374   19.109   7.7933   28.957   13.405   4.2410   0.9432   5.1670   1.2987 -0.9260340 1.605036 
1 1 1    5   36    4 o   4.4959   0.7997   21.546   6.5517   21.707   7.5927   21.078   12.963   4.5406   0.8677   4.4512   1.3436 0.8941126E-01 1.599435 
1 1 1    5   36    5 o   16.773   0.5643  306.216   16.071  327.699   18.779  247.420   31.067   18.034   0.5207   15.512   1.0014 2.521554 1.128648 
1 1 1    5   36    6 o   10.488   0.5480  112.251   10.395  112.727   12.333  111.083   19.316   10.565   0.5837   10.410   0.9278 0.1550779 1.096087 
1 1 1    5   36    7 o   20.512   0.5899  448.378   22.478  489.467   27.942  373.022   37.840   21.991   0.6353   19.033   0.9941 2.957781 1.179748 
1 1 1    5   36    8 o   3.8307   0.8501   15.307   7.2966   13.133   10.637   17.240   10.028   3.6389   1.2300   4.0224   1.1737 -0.3835037 1.700171 
1 1 1    5   36    9 o   4.2021   1.5815   15.353   18.070   15.353   18.070   0.0000   0.0000   4.2021   1.5815  ?   ?       ?      ? 
1 1 1    5   36   10 o   13.874   1.1029  200.043   30.603  200.043   30.603   0.0000   0.0000   13.874   1.1029  ?   ?       ?      ? 
1 1 1    5   36   11 o   8.1336   0.8825   67.862   14.356   67.862   14.356   0.0000   0.0000   8.1336   0.8825  ?   ?       ?      ? 
1 1 1    5   36   12 o   11.391   0.9923  134.139   22.607  134.139   22.607   0.0000   0.0000   11.391   0.9923  ?   ?       ?      ? 
1 1 1    5   36   13 o   9.5330   1.1138   94.927   21.235   94.927   21.235   0.0000   0.0000   9.5330   1.1138  ?   ?       ?      ? 
1 1 1    5   36   14 o   5.4615   1.2482   32.704   13.336   32.704   13.336   0.0000   0.0000   5.4615   1.2482  ?   ?       ?      ? 
1 1 1    5   36   15 o   11.015   0.7930  124.375   17.471  124.375   17.471   0.0000   0.0000   11.015   0.7930  ?   ?       ?      ? 
1 1 1    5   36   16 o   3.9147   1.3569   15.486   12.964   15.486   12.964   0.0000   0.0000   3.9147   1.3569  ?   ?       ?      ? 
1 1 1    5   36   17 o   6.4505   1.1823   45.410   14.691   45.410   14.691   0.0000   0.0000   6.4505   1.1823  ?   ?       ?      ? 
1 1 1    5   36   18 o   2.6140   0.6695   5.4267   5.3334 -17.8891   12.404   10.715   5.9075   2.0645   0.9968   3.1635   0.8941 -1.098978 1.338987 
1 1 1    5   36   19 o   5.2260   0.9040   30.840   9.3207   31.106   14.080   30.634   12.436   5.2224   1.3411   5.2296   1.2125 -0.7260323E-02 1.807969 
1 1 1    5   36   20 o   3.9985   0.8442   15.448   6.3794   23.041   13.375   13.212   7.2581   4.5105   1.3655   3.4864   0.9930 1.024097 1.688381 
1 1 1    5   36   21 o   8.4952   0.5763   74.636   9.1680   76.464   16.120   73.762   11.146   8.5135   0.9467   8.4768   0.6575 0.3669357E-01 1.152618 
1 1 1    5   36   22 o   2.7444   0.7693   5.5789   6.0681  -4.7134   13.235   8.3182   6.8280   2.6116   1.1817   2.8773   0.9854 -0.2657454 1.538667 
1 1 1    5   36   23 o   4.4699   0.8219   17.246   7.4621   40.624   14.024   8.0138   8.8131   5.9733   1.2153   2.9665   1.1068 3.006798 1.643752 
1 1 1    5   36   24 o   9.3483   0.5707   91.881   10.293   91.707   16.881   91.983   12.987   9.2799   0.9096   9.4167   0.6896 -0.1368122 1.141397 
1 1 1    5   36   25 o   6.3896   0.7339   42.206   8.8815   57.213   15.221   34.459   10.936   7.2229   1.0537   5.5564   1.0218 1.666517 1.467728 
1 1 1    5   37    0 o   10.313   0.7575  110.031   15.601  115.263   22.827  105.444   21.371   10.538   1.0831   10.087   1.0593 0.4508390 1.514954 
1 1 1    5   37    1 o   10.871   0.6091  127.267   11.216  133.664   13.017  108.832   22.097   11.502   0.5659   10.241   1.0789 1.260806 1.218256 
1 1 1    5   37    2 o   8.9387   0.6897   91.816   10.129  101.739   11.838   64.700   19.570   10.030   0.5901   7.8475   1.2469 2.182386 1.379475 
1 1 1    5   37    3 o   2.6832   0.7964   1.6000   7.2772   4.7379   9.2418  -3.5204   11.806   2.7963   1.1091   2.5702   1.1430 0.2260969 1.592720 
1 1 1    5   37    4 o   17.798   0.5829  345.269   17.659  368.724   20.651  281.453   34.063   19.110   0.5403   16.487   1.0330 2.622728 1.165811 
1 1 1    5   37    5 o   4.3939   0.8088   21.222   6.8484   22.288   8.1988   18.762   12.456   4.5780   0.9272   4.2098   1.3256 0.3682728 1.617673 
1 1 1    5   37    6 f   9.1234   0.6585   92.352   10.940  107.659   13.755   65.998   18.049   10.297   0.6679   7.9496   1.1352 2.347546 1.317099 
1 1 1    5   37    7 o   10.405   0.6005  114.716   11.855  125.200   15.045   97.548   19.253   11.100   0.6777   9.7098   0.9914 1.389940 1.200905 
1 1 1    5   37    8 o   24.631   0.6840  616.987   33.698  616.987   33.698   0.0000   0.0000   24.631   0.6840  ?   ?       ?      ? 
1 1 1    5   37    9 o   3.4370   1.4565   3.0681   17.345   3.0681   17.345   0.0000   0.0000   3.4370   1.4565  ?   ?       ?      ? 
1 1 1    5   37   10 o   14.809   1.0819  229.257   32.042  229.257   32.042   0.0000   0.0000   14.809   1.0819  ?   ?       ?      ? 
1 1 1    5   37   11 o   10.070   0.9896  105.429   19.931  105.429   19.931   0.0000   0.0000   10.070   0.9896  ?   ?       ?      ? 
1 1 1    5   37   12 f   4.7271   1.4851   24.631   15.644   24.631   15.644   0.0000   0.0000   4.7271   1.4851  ?   ?       ?      ? 
1 1 1    5   37   13 o   7.0708   1.4091   55.945   19.228   55.945   19.228   0.0000   0.0000   7.0708   1.4091  ?   ?       ?      ? 
1 1 1    5   37   14 o   16.060   0.7025  264.161   22.564  264.161   22.564   0.0000   0.0000   16.060   0.7025  ?   ?       ?      ? 
1 1 1    5   37   15 o   9.6892   0.8194   97.285   15.878   97.285   15.878   0.0000   0.0000   9.6892   0.8194  ?   ?       ?      ? 
1 1 1    5   37   16 o   8.0033   0.9240   67.161   14.790   67.161   14.790   0.0000   0.0000   8.0033   0.9240  ?   ?       ?      ? 
1 1 1    5   37   17 o   8.4841   0.9010   75.391   15.288   75.391   15.288   0.0000   0.0000   8.4841   0.9010  ?   ?       ?      ? 
1 1 1    5   37   18 o   16.242   0.7231  272.204   23.490  272.204   23.490   0.0000   0.0000   16.242   0.7231  ?   ?       ?      ? 
1 1 1    5   37   19 o   6.8127   1.0908   50.029   14.863   50.029   14.863   0.0000   0.0000   6.8127   1.0908  ?   ?       ?      ? 
1 1 1    5   37   20 o   8.5202   0.6549   76.033   10.684  109.106   16.131   50.184   14.260   10.219   0.7892   6.8213   1.0453 3.397867 1.309776 
1 1 1    5   37   21 o   9.4717   0.5483   96.043   9.5282   87.739   16.822   99.966   11.562   9.0736   0.9270   9.8697   0.5857 -0.7960691 1.096500 
1 1 1    5   37   22 o   5.8010   0.7661   38.534   7.4512   34.975   14.774   39.748   8.6290   5.4191   1.3641   6.1828   0.6978 -0.7636933 1.532232 
1 1 1    5   37   23 o   5.5134   0.7913   36.637   7.5258   29.256   14.573   39.321   8.7884   4.8964   1.4110   6.1305   0.7168 -1.234124 1.582629 
1 1 1    5   38    0 o   5.2760   1.0237   31.548   11.572   20.501   17.063   40.957   15.748   4.4633   1.5562   6.0886   1.3304 -1.625306 2.047337 
1 1 1    5   38    1 f   4.0069   0.8738   14.283   7.0807   10.328   8.2465   25.380   13.814   3.2204   1.0830   4.7934   1.3715 -1.573007 1.747574 
1 1 1    5   38    2 o   5.1861   0.8188   33.819   8.0517   41.136   9.5355   15.644   15.029   6.3429   0.7517   4.0293   1.4550 2.313615 1.637669 
1 1 1    5   38    3 o   15.061   0.5743  241.873   14.863  251.677   17.318  214.453   28.962   15.769   0.5491   14.353   1.0089 1.415726 1.148654 
1 1 1    5   38    4 o   3.1365   0.7844   8.6135   6.8387   14.665   8.4829  -2.6208   11.558   3.6999   1.0795   2.5730   1.1383 1.126941 1.568764 
1 1 1    5   38    5 o   8.5260   0.6519   80.338   9.7418   87.460   11.648   63.760   17.771   9.2760   0.6279   7.7760   1.1427 1.500064 1.303819 
1 1 1    5   38    6 o   11.658   0.6968  161.381   13.869  199.196   17.264   92.577   23.287   14.000   0.6166   9.3158   1.2499 4.684626 1.393692 
1 1 1    5   38    7 o   4.2424   1.2558   19.669   11.407   19.669   11.407   0.0000   0.0000   4.2424   1.2558  ?   ?       ?      ? 
1 1 1    5   38    8 o   13.368   0.7857  183.778   21.006  183.778   21.006   0.0000   0.0000   13.368   0.7857  ?   ?       ?      ? 
1 1 1    5   38    9 o   10.924   1.2825  128.906   28.020  128.906   28.020   0.0000   0.0000   10.924   1.2825  ?   ?       ?      ? 
1 1 1    5   38   10 o   8.5456   1.5521   83.835   25.550   83.835   25.550   0.0000   0.0000   8.5456   1.5521  ?   ?       ?      ? 
1 1 1    5   38   11 o   7.0614   1.6422   59.031   22.754   59.031   22.754   0.0000   0.0000   7.0614   1.6422  ?   ?       ?      ? 
1 1 1    5   38   12 o   3.7412   1.6012   5.1813   21.332   5.1813   21.332   0.0000   0.0000   3.7412   1.6012  ?   ?       ?      ? 
1 1 1    5   38   13 o   6.8088   2.0626   60.079   30.511   60.079   30.511   0.0000   0.0000   6.8088   2.0626  ?   ?       ?      ? 
1 1 1    5   38   14 o   7.9504   0.9430   66.576   14.995   66.576   14.995   0.0000   0.0000   7.9504   0.9430  ?   ?       ?      ? 
1 1 1    5   38   15 o   5.5958   1.2220   35.314   13.293   35.314   13.293   0.0000   0.0000   5.5958   1.2220  ?   ?       ?      ? 
1 1 1    5   38   16 o   3.4890   1.3059   11.530   12.288   11.530   12.288   0.0000   0.0000   3.4890   1.3059  ?   ?       ?      ? 
1 1 1    5   38   17 o   4.4717   1.3489   23.218   13.069   23.218   13.069   0.0000   0.0000   4.4717   1.3489  ?   ?       ?      ? 
1 1 1    5   38   18 f   8.2060   0.9241   71.733   15.167   71.733   15.167   0.0000   0.0000   8.2060   0.9241  ?   ?       ?      ? 
1 1 1    5   38   19 o   8.8257   0.8909   82.885   15.726   82.885   15.726   0.0000   0.0000   8.8257   0.8909  ?   ?       ?      ? 
1 1 1    5   38   20 o   8.4724   0.9329   77.292   15.808   77.292   15.808   0.0000   0.0000   8.4724   0.9329  ?   ?       ?      ? 
1 1 1    5   38   21 o   6.0695   1.2476   43.136   14.639   43.136   14.639   0.0000   0.0000   6.0695   1.2476  ?   ?       ?      ? 
1 1 1    5   39    0 o   6.8713   0.9572   53.268   12.802   45.952   18.811   59.581   17.474   6.2935   1.5131   7.4490   1.1729 -1.155440 1.914469 
1 1 1    5   39    1 o   2.8843   0.7642   7.2430   6.0566   10.659   6.8451  -5.0747   12.998   3.1738   0.9800   2.5949   1.1729 0.5788822 1.528416 
1 1 1    5   39    2 o   4.8744   0.8212   29.741   8.0053   36.366   9.5163   13.705   14.806   5.9272   0.8028   3.8215   1.4328 2.105670 1.642389 
1 1 1    5   39    3 o   13.857   0.5461  200.089   12.093  201.352   13.565  195.197   26.699   14.100   0.4810   13.614   0.9805 0.4856253 1.092164 
1 1 1    5   39    4 o   2.9051   0.7941   6.2750   5.8985   5.7846   6.8299   7.7144   11.700   2.6150   0.9746   3.1952   1.2541 -0.5801997 1.588288 
1 1 1    5   39    5 o   6.3066   1.0469   42.246   13.204   42.246   13.204   0.0000   0.0000   6.3066   1.0469  ?   ?       ?      ? 
1 1 1    5   39    6 o   11.639   0.7337  139.636   17.079  139.636   17.079   0.0000   0.0000   11.639   0.7337  ?   ?       ?      ? 
1 1 1    5   39    7 f   8.7691   0.9291   80.737   16.294   80.737   16.294   0.0000   0.0000   8.7691   0.9291  ?   ?       ?      ? 
1 1 1    5   39    8 o   11.541   0.7179  137.232   16.572  137.232   16.572   0.0000   0.0000   11.541   0.7179  ?   ?       ?      ? 
1 1 1    5   39    9 o   4.4031   1.6788   19.529   20.527   19.529   20.527   0.0000   0.0000   4.4031   1.6788  ?   ?       ?      ? 
1 1 1    5   39   10 o   11.182   1.2845  137.816   28.728  137.816   28.728   0.0000   0.0000   11.182   1.2845  ?   ?       ?      ? 
1 1 1    5   39   11 o   14.497   1.1292  227.457   32.740  227.457   32.740   0.0000   0.0000   14.497   1.1292  ?   ?       ?      ? 
1 1 1    5   39   12 o   9.5432   1.4008  103.277   26.735  103.277   26.735   0.0000   0.0000   9.5432   1.4008  ?   ?       ?      ? 
1 1 1    5   39   13 o   10.168   1.5562  121.524   31.647  121.524   31.647   0.0000   0.0000   10.168   1.5562  ?   ?       ?      ? 
1 1 1    5   39   14 o   20.222   0.7829  427.899   31.662  427.899   31.662   0.0000   0.0000   20.222   0.7829  ?   ?       ?      ? 
1 1 1    5   39   15 o   8.1839   1.2371   75.004   20.248   75.004   20.248   0.0000   0.0000   8.1839   1.2371  ?   ?       ?      ? 
1 1 1    5   39   16 o   2.9709   1.3535  -5.0925   17.732  -5.0925   17.732   0.0000   0.0000   2.9709   1.3535  ?   ?       ?      ? 
1 1 1    5   39   17 o   5.0543   1.6530   32.764   19.244   32.764   19.244   0.0000   0.0000   5.0543   1.6530  ?   ?       ?      ? 
1 1 1    5   39   18 o   7.9613   1.2184   72.051   19.401   72.051   19.401   0.0000   0.0000   7.9613   1.2184  ?   ?       ?      ? 
1 1 1    5   40    0 o   13.605   0.6230  195.700   15.884  198.902   19.481  189.349   27.437   13.889   0.7013   13.321   1.0298 0.5679073 1.245947 
1 1 1    5   40    1 o   6.4514   0.7834   42.391   9.5890   32.538   11.926   60.412   16.128   5.4008   1.1399   7.5021   1.0749 -2.101302 1.566764 
1 1 1    5   40    2 o   5.0112   0.7858   30.083   6.9220   32.791   7.9794   21.846   13.915   5.6366   0.7078   4.3858   1.4032 1.250791 1.571627 
1 1 1    5   40    3 o   2.4891   0.9432   5.0233   6.4543   5.0233   6.4543   0.0000   0.0000   2.4891   0.9432  ?   ?       ?      ? 
1 1 1    5   40    4 o   12.405   0.7081  158.987   17.567  158.987   17.567   0.0000   0.0000   12.405   0.7081  ?   ?       ?      ? 
1 1 1    5   40    5 o   16.785   0.6814  290.627   22.874  290.627   22.874   0.0000   0.0000   16.785   0.6814  ?   ?       ?      ? 
1 1 1    5   40    6 o   7.0110   0.9883   52.519   13.858   52.519   13.858   0.0000   0.0000   7.0110   0.9883  ?   ?       ?      ? 
1 1 1    5   40    7 o   5.8258   1.1214   37.957   12.592   37.957   12.592   0.0000   0.0000   5.8258   1.1214  ?   ?       ?      ? 
1 1 1    5   40    8 o   5.3521   1.0801   31.999   11.164   31.999   11.164   0.0000   0.0000   5.3521   1.0801  ?   ?       ?      ? 
1 1 1    5   40    9 o   4.8658   1.7298   28.743   21.159   28.743   21.159   0.0000   0.0000   4.8658   1.7298  ?   ?       ?      ? 
1 1 1    5   40   10 o   3.3337   1.4809  -0.0002   19.761  -0.0002   19.761   0.0000   0.0000   3.3337   1.4809  ?   ?       ?      ? 
1 1 1    5   40   11 o   11.024   1.2760  137.496   28.133  137.496   28.133   0.0000   0.0000   11.024   1.2760  ?   ?       ?      ? 
1 1 1    5   40   12 o   9.5794   1.4734  108.736   28.229  108.736   28.229   0.0000   0.0000   9.5794   1.4734  ?   ?       ?      ? 
1 1 1    5   40   13 o   7.3493   1.8416   72.520   27.015   72.520   27.015   0.0000   0.0000   7.3493   1.8416  ?   ?       ?      ? 
1 1 1    5   40   14 o   3.4832   1.4742   7.6613   17.730   7.6613   17.730   0.0000   0.0000   3.4832   1.4742  ?   ?       ?      ? 
1 1 1    5   41    0 o   2.3470   1.0332  -1.0368   9.4086  -1.0368   9.4086   0.0000   0.0000   2.3470   1.0332  ?   ?       ?      ? 
1 1 1    5   41    1 o   3.3215   1.2153   11.008   10.535   11.008   10.535   0.0000   0.0000   3.3215   1.2153  ?   ?       ?      ? 
1 1 1    5   41    2 o   4.9282   0.7416   25.365   7.3091   25.365   7.3091   0.0000   0.0000   4.9282   0.7416  ?   ?       ?      ? 
1 1 1    5   41    3 o   11.103   0.5865  126.744   13.025  126.744   13.025   0.0000   0.0000   11.103   0.5865  ?   ?       ?      ? 
1 1 1    5   41    4 o   9.9699   0.7441  103.984   14.838  103.984   14.838   0.0000   0.0000   9.9699   0.7441  ?   ?       ?      ? 
1 1 1    5   41    5 o   10.633   0.7511  118.507   15.973  118.507   15.973   0.0000   0.0000   10.633   0.7511  ?   ?       ?      ? 
1 1 1    5   41    6 o   5.6272   1.1810   36.499   12.868   36.499   12.868   0.0000   0.0000   5.6272   1.1810  ?   ?       ?      ? 
1 1 1    5   41    7 o   12.038   0.7593  152.428   18.281  152.428   18.281   0.0000   0.0000   12.038   0.7593  ?   ?       ?      ? 
1 1 1    5   41    8 o   13.925   0.7114  202.904   19.813  202.904   19.813   0.0000   0.0000   13.925   0.7114  ?   ?       ?      ? 
1 1 1    6    0    0 o   57.495   1.0314  3316.27  118.419  3271.32  167.131  3361.60  167.811   57.102   1.4656   57.888   1.4515 -0.000000 0.000000 
1 1 1    6    0    1 o   13.594   0.6327  187.361   17.020  191.411   23.874  183.176   24.270   13.749   0.8764   13.439   0.9126 -0.000000 0.000000 
1 1 1    6    0    2 o   29.723   0.7359  888.635   43.544  940.103   61.210  835.902   61.957   30.603   1.0025   28.842   1.0775 -0.000000 0.000000 
1 1 1    6    0    3 o   2.3812   0.8749   7.8810   5.6690   11.132   7.9582   4.5322   8.0775   2.7576   1.2907   2.0049   1.1814 -0.000000 0.000000 
1 1 1    6    0    4 o   19.311   0.6653  375.902   25.523  354.025   35.959  398.116   36.234   18.736   0.9655   19.885   0.9155 -0.000000 0.000000 
1 1 1    6    0    5 o   45.474   0.9048  2075.87   82.089  2155.27  115.932  1996.04  116.252   46.352   1.2526   44.597   1.3059 -0.000000 0.000000 
1 1 1    6    0    6 f   21.032   0.6802  446.191   28.383  405.812   40.082  486.806   40.199   20.063   1.0047   22.000   0.9172 -0.000000 0.000000 
1 1 1    6    0    7 o   27.367   0.7244  753.391   39.481  789.480   55.684  716.911   55.985   28.033   0.9960   26.701   1.0521 -0.000000 0.000000 
1 1 1    6    0    8 o   4.0931   1.0686   22.499   8.2484   18.826   11.566   26.300   11.767   3.6335   1.5568   4.5526   1.4642 -0.000000 0.000000 
1 1 1    6    0    9 o   27.714   0.7293  772.947   40.256  810.905   56.925  734.974   56.937   28.402   1.0050   27.026   1.0571 -0.000000 0.000000 
1 1 1    6    0   10 o   9.4084   0.7252   91.818   13.239   88.738   18.715   94.904   18.731   9.2376   1.0478   9.5792   1.0029 -0.000000 0.000000 
1 1 1    6    0   11 o   9.5895   0.7473   95.585   13.770   83.589   19.243  108.173   19.713   8.9263   1.1267   10.253   0.9820 -0.000000 0.000000 
1 1 1    6    0   12 o   10.333   0.7214  110.059   14.571  112.285   20.589  107.825   20.622   10.444   1.0072   10.221   1.0330 -0.000000 0.000000 
1 1 1    6    0   13 o   8.6434   0.7875   78.494   12.992   78.631   18.380   78.356   18.366   8.6516   1.1128   8.6351   1.1146 -0.000000 0.000000 
1 1 1    6    0   14 o   27.502   0.7279  760.728   39.909  767.860   56.471  753.612   56.408   27.632   1.0251   27.372   1.0338 -0.000000 0.000000 
1 1 1    6    0   15 f   5.3959   1.1120   37.042   10.985   24.129   15.611   49.703   15.459   4.0875   1.8109   6.7043   1.2911 -0.000000 0.000000 
1 1 1    6    0   16 o   19.297   0.6886  375.421   26.418  383.430   37.707  367.699   37.023   19.501   0.9723   19.093   0.9754 -0.000000 0.000000 
1 1 1    6    0   17 o   19.911   0.6939  399.664   27.480  396.984   38.892  402.336   38.832   19.843   0.9855   19.979   0.9772 -0.000000 0.000000 
1 1 1    6    0   18 o   12.599   1.0419  162.105   25.842  162.105   25.842   0.0000   0.0000   12.599   1.0419   12.599   1.0419 -0.000000 0.000000 
1 1 1    6    0   19 o   37.035   1.1559  1376.95   85.433  1376.95   85.433   0.0000   0.0000   37.035   1.1559   37.035   1.1559 -0.000000 0.000000 
1 1 1    6    0   20 f   58.344   1.5006  3416.07  174.843  3416.07  174.843   0.0000   0.0000   58.344   1.5006   58.344   1.5006 -0.000000 0.000000 
1 1 1    6    0   21 o   10.030   1.2505  105.319   24.032   0.0000   0.0000  105.319   24.032   10.030   1.2505   10.030   1.2505 -0.000000 0.000000 
1 1 1    6    0   22 o   2.9658   1.7677   9.3367   18.452   0.0000   0.0000   9.3367   18.452   2.9658   1.7677   2.9658   1.7677 -0.000000 0.000000 
1 1 1    6    0   23 o   87.433   2.0476  7685.16  357.618   0.0000   0.0000  7685.16  357.618   87.433   2.0476   87.433   2.0476 -0.000000 0.000000 
1 1 1    6    0   24 o   22.977   0.7438  531.906   34.012  535.777   47.839  527.948   48.365   23.063   1.0420   22.890   1.0617 -0.000000 0.000000 
1 1 1    6    0   25 o   33.337   0.8000  1117.60   53.095  1032.53   74.694  1204.49   75.487   32.044   1.1690   34.630   1.0924 -0.000000 0.000000 
1 1 1    6    0   26 o   18.212   0.7948  336.537   28.627  312.189   40.573  360.673   40.396   17.538   1.1686   18.886   1.0775 -0.000000 0.000000 
1 1 1    6    0   27 o   16.811   0.7991  288.363   26.447  263.253   38.051  311.830   36.785   16.074   1.1990   17.548   1.0569 -0.000000 0.000000 
1 1 1    6    0   28 o   4.5652   1.5953   30.553   18.216   21.025   26.602   38.965   24.996   3.9479   2.2204   5.1824   2.2914 -0.000000 0.000000 
1 1 1    6    0   29 o   6.5317   2.2181   55.591   25.963   55.591   25.963   0.0000   0.0000   6.5317   2.2181   6.5317   2.2181 -0.000000 0.000000 
1 1 1    6    0   30 o   10.489   1.0081  113.339   20.699  113.339   20.699   0.0000   0.0000   10.489   1.0081   10.489   1.0081 -0.000000 0.000000 
1 1 1    6    0   31 o   13.438   0.8432  183.113   22.458  183.113   22.458   0.0000   0.0000   13.438   0.8432   13.438   0.8432 -0.000000 0.000000 
1 1 1    6    0   32 f   35.928   0.8120  1295.59   58.283  1295.59   58.283   0.0000   0.0000   35.928   0.8120   35.928   0.8120 -0.000000 0.000000 
1 1 1    6    0   33 o   3.5677   1.8205   18.893   16.371   18.893   16.371   0.0000   0.0000   3.5677   1.8205   3.5677   1.8205 -0.000000 0.000000 
1 1 1    6    0   34 f   6.8258   1.4762   52.931   17.673   52.931   17.673   0.0000   0.0000   6.8258   1.4762   6.8258   1.4762 -0.000000 0.000000 
1 1 1    6    0   35 o   16.821   0.7892  285.624   26.418  285.624   26.418   0.0000   0.0000   16.821   0.7892   16.821   0.7892 -0.000000 0.000000 
1 1 1    6    0   36 o   22.040   0.7552  488.898   33.202  488.898   33.202   0.0000   0.0000   22.040   0.7552   22.040   0.7552 -0.000000 0.000000 
1 1 1    6    0   37 o   3.9357   1.9077   23.198   17.545   23.198   17.545   0.0000   0.0000   3.9357   1.9077   3.9357   1.9077 -0.000000 0.000000 
1 1 1    6    0   38 o   15.924   0.8081  256.474   25.586  256.474   25.586   0.0000   0.0000   15.924   0.8081   15.924   0.8081 -0.000000 0.000000 
1 1 1    6    0   39 o   15.437   1.1932  244.606   36.335  244.606   36.335   0.0000   0.0000   15.437   1.1932   15.437   1.1932 -0.000000 0.000000 
1 1 1    6    0   40 o   8.1328   2.1261   79.776   29.881   79.776   29.881   0.0000   0.0000   8.1328   2.1261   8.1328   2.1261 -0.000000 0.000000 
1 1 1    6    0   41 o   23.987   1.1291  584.809   53.893  584.809   53.893   0.0000   0.0000   23.987   1.1291   23.987   1.1291 -0.000000 0.000000 
1 1 1    6    0   42 o   3.8943   2.1741   21.804   25.263   21.804   25.263   0.0000   0.0000   3.8943   2.1741   3.8943   2.1741 -0.000000 0.000000 
1 1 1    6    0   43 o   3.3764   2.0248   12.952   24.507   12.952   24.507   0.0000   0.0000   3.3764   2.0248   3.3764   2.0248 -0.000000 0.000000 
1 1 1    6    0   44 o   11.245   0.9827  130.757   21.712  130.757   21.712   0.0000   0.0000   11.245   0.9827   11.245   0.9827 -0.000000 0.000000 
1 1 1    6    0   45 o   5.9818   1.7879   45.380   18.627   45.380   18.627   0.0000   0.0000   5.9818   1.7879   5.9818   1.7879 -0.000000 0.000000 
1 1 1    6    0   46 o   6.3310   1.6707   48.919   18.276   48.919   18.276   0.0000   0.0000   6.3310   1.6707   6.3310   1.6707 -0.000000 0.000000 
1 1 1    6    0   47 o   10.963   0.9941  125.286   21.385  125.286   21.385   0.0000   0.0000   10.963   0.9941   10.963   0.9941 -0.000000 0.000000 
1 1 1    6    0   48 f   12.599   0.8897  163.940   22.161  163.940   22.161   0.0000   0.0000   12.599   0.8897   12.599   0.8897 -0.000000 0.000000 
1 1 1    6    0   49 o   14.910   0.8261  228.645   24.462  228.645   24.462   0.0000   0.0000   14.910   0.8261   14.910   0.8261 -0.000000 0.000000 
1 1 1    6    0   50 o   2.9981   1.7102   13.661   16.081   13.661   16.081   0.0000   0.0000   2.9981   1.7102   2.9981   1.7102 -0.000000 0.000000 
1 1 1    6    0   51 o   7.6704   1.3215   67.200   18.467   67.200   18.467   0.0000   0.0000   7.6704   1.3215   7.6704   1.3215 -0.000000 0.000000 
1 1 1    6    1    0 o   39.287   0.5720  1544.71   44.943  1546.82   63.688  1542.61   63.430   39.314   0.8100   39.261   0.8078 0.5348969E-01 1.143954 
1 1 1    6    1    1 o   76.781   0.9112  5907.85  139.889  5728.46  197.592  6088.13  198.075   75.610   1.3066   77.952   1.2705 -2.341797 1.822490 
1 1 1    6    1    2 o   36.532   0.5615  1335.70   41.019  1311.51   58.057  1359.82   57.963   36.201   0.8019   36.863   0.7862 -0.6612930 1.122982 
1 1 1    6    1    3 o   25.194   0.4924  635.318   24.796  663.203   35.108  607.564   35.025   25.746   0.6818   24.642   0.7107 1.104204 0.9848592 
1 1 1    6    1    4 o   48.772   0.6637  2381.31   64.729  2338.20   91.500  2424.50   91.582   48.329   0.9466   49.214   0.9304 -0.8847923 1.327346 
1 1 1    6    1    5 o   37.984   0.5786  1444.64   43.927  1383.62   62.130  1505.64   62.116   37.181   0.8355   38.787   0.8007 -1.606174 1.157251 
1 1 1    6    1    6 o   60.885   0.7701  3713.07   93.772  3715.61  132.594  3710.52  132.632   60.906   1.0885   60.864   1.0896 0.4182816E-01 1.540136 
1 1 1    6    1    7 o   49.853   0.6737  2489.34   67.165  2526.02   94.935  2452.58   95.036   50.221   0.9452   49.484   0.9603 0.7367325 1.347395 
1 1 1    6    1    8 o   6.5291   0.5310   42.693   6.9314   41.415   9.7894   43.978   9.8157   6.4310   0.7611   6.6272   0.7406 -0.1962171 1.061938 
1 1 1    6    1    9 o   9.8647   0.4819   97.607   9.4860   90.068   13.425  105.125   13.406   9.4831   0.7078   10.246   0.6542 -0.7631845 0.9638304 
1 1 1    6    1   10 o   11.973   0.4744  143.708   11.337  155.264   16.113  132.378   15.954   12.451   0.6471   11.495   0.6939 0.9555502 0.9488105 
1 1 1    6    1   11 o   27.613   0.5127  764.070   28.306  741.785   39.942  786.553   40.119   27.208   0.7340   28.018   0.7160 -0.8104076 1.025379 
1 1 1    6    1   12 o   12.798   0.4756  164.042   12.173  165.211   17.193  162.866   17.238   12.844   0.6693   12.752   0.6759 0.9166622E-01 0.9512459 
1 1 1    6    1   13 o   31.765   0.5375  1011.09   34.141  1028.49   48.232  993.620   48.334   32.039   0.7527   31.490   0.7674 0.5490360 1.074960 
1 1 1    6    1   14 o   29.890   0.5256  894.905   31.422  888.624   44.405  901.203   44.470   29.785   0.7454   29.996   0.7413 -0.2103462 1.051249 
1 1 1    6    1   15 o   28.132   0.5159  792.418   29.024  810.248   41.095  774.671   40.998   28.448   0.7223   27.816   0.7369 0.6322422 1.031873 
1 1 1    6    1   16 o   36.240   0.5663  1314.90   41.042  1327.53   58.117  1302.32   57.968   36.414   0.7980   36.067   0.8036 0.3476563 1.132528 
1 1 1    6    1   17 o   21.812   0.6370  500.713   25.429  544.863   31.147  412.479   44.033   23.334   0.6674   20.290   1.0851 3.043966 1.273934 
1 1 1    6    1   18 o   22.148   0.7029  491.405   31.127  503.105   43.872  479.547   44.169   22.414   0.9787   21.882   1.0092 0.5320511 1.405831 
1 1 1    6    1   19 o   31.823   0.7663  1014.51   48.769  1030.76   68.960  998.245   68.979   32.078   1.0749   31.567   1.0926 0.5108871 1.532666 
1 1 1    6    1   20 o   35.325   1.1287  1250.11   79.744   0.0000   0.0000  1250.11   79.744  ?   ?    35.325   1.1287      ?      ? 
1 1 1    6    1   21 o   96.605   1.5788  9408.23  304.995  9610.66  431.405  9205.95  431.252   97.652   2.2089   95.557   2.2565 2.094398 3.157697 
1 1 1    6    1   22 o   59.944   1.0753  3607.81  128.912  3598.36  182.390  3617.24  182.228   59.865   1.5233   60.022   1.5180 -0.1576614 2.150558 
1 1 1    6    1   23 o   62.500   1.1111  3923.30  138.882  3939.81  196.559  3906.85  196.260   62.632   1.5692   62.368   1.5734 0.2632866 2.222121 
1 1 1    6    1   24 o   50.074   0.6796  2512.58   68.048  2565.61   96.276  2459.64   96.194   50.603   0.9513   49.545   0.9708 1.058090 1.359180 
1 1 1    6    1   25 o   62.077   0.7826  3864.57   97.153  3907.20  137.512  3822.08  137.279   62.419   1.1015   61.734   1.1119 0.6852798 1.565113 
1 1 1    6    1   26 o   27.085   0.5441  735.131   29.434  689.124   41.482  781.778   41.770   26.230   0.7907   27.940   0.7475 -1.710140 1.088119 
1 1 1    6    1   27 o   62.197   0.7844  3884.38   97.564  3946.55  138.031  3822.32  137.921   62.696   1.1008   61.698   1.1177 0.9985161 1.568767 
1 1 1    6    1   28 o   3.6921   1.0469   6.5253   11.768   6.5184   16.631   6.5322   16.654   3.6908   1.4800   3.6935   1.4810 -0.2773285E-02 2.093705 
1 1 1    6    1   29 o   34.407   0.6961  1176.31   45.096  1151.70   54.890  1227.41   79.104   33.884   0.8100   34.929   1.1324 -1.044487 1.392214 
1 1 1    6    1   30 o   47.523   0.8143  2274.38   72.681  2272.01   88.682  2279.22  126.849   47.547   0.9326   47.499   1.3353 0.4807663E-01 1.628692 
1 1 1    6    1   31 o   4.1212   1.0667   13.350   11.750   6.8284   16.956   19.375   16.298   3.7262   1.4943   4.5161   1.5226 -0.7898543 2.133322 
1 1 1    6    1   32 o   22.407   0.5286  504.154   23.673  485.584   33.547  522.573   33.411   21.994   0.7626   22.820   0.7321 -0.8257217 1.057132 
1 1 1    6    1   33 o   39.732   0.6015  1587.89   47.788  1621.22   67.473  1554.34   67.692   40.153   0.8402   39.311   0.8610 0.8422699 1.203009 
1 1 1    6    1   34 o   13.886   0.5851  193.820   16.245  187.758   22.785  200.087   23.167   13.665   0.8337   14.108   0.8211 -0.4426498 1.170144 
1 1 1    6    1   35 o   37.166   0.5866  1390.28   43.600  1404.78   61.627  1375.76   61.693   37.361   0.8248   36.970   0.8344 0.3906631 1.173193 
1 1 1    6    1   36 o   10.974   0.6680  121.479   14.624  133.303   20.979  110.302   20.397   11.496   0.9124   10.451   0.9758 1.045171 1.335918 
1 1 1    6    1   37 f   29.172   0.6707  869.933   36.904  892.495   45.551  826.839   62.953   29.779   0.7648   28.565   1.1019 1.214338 1.341350 
1 1 1    6    1   38 o   8.4900   0.7944   73.251   13.444   80.222   19.060   66.348   18.966   8.8982   1.0710   8.0818   1.1734 0.8164806 1.588703 
1 1 1    6    1   39 o   34.351   0.8299  1200.38   57.013  1211.20   80.319  1189.39   80.941   34.512   1.1636   34.190   1.1837 0.3220634 1.659858 
1 1 1    6    1   40 f   6.6706   1.3380   47.796   18.811   55.475   26.758   40.293   26.450   7.1523   1.8549   6.1889   1.9289 0.9633980 2.676049 
1 1 1    6    1   41 o   23.832   1.1248  579.154   53.615   0.0000   0.0000  579.154   53.615  ?   ?    23.832   1.1248      ?      ? 
1 1 1    6    1   42 o   8.4889   1.1858   77.095   19.714   89.673   28.040   64.800   27.723   9.2897   1.5092   7.6882   1.8294 1.601429 2.371601 
1 1 1    6    1   43 f   14.959   0.8287  230.006   24.771  219.021   34.979  241.057   35.085   14.592   1.1986   15.327   1.1446 -0.7352991 1.657312 
1 1 1    6    1   44 f   4.0818   1.1725   7.9592   14.488   3.9799   18.100   15.055   24.170   3.5953   1.5036   4.5684   1.7995 -0.9730635 2.345020 
1 1 1    6    1   45 o   3.7597   1.0697   8.2592   12.370   5.6396   17.857   10.676   17.152   3.6448   1.5062   3.8747   1.5192 -0.2299275 2.139307 
1 1 1    6    1   46 o   8.4060   0.8092   73.719   13.595   71.235   19.310   76.160   19.144   8.2580   1.1692   8.5540   1.1190 -0.2960367 1.618373 
1 1 1    6    1   47 o   5.2977   0.9001   27.184   12.224   59.095   17.367  -4.1493   17.209   7.4989   1.1580   3.0965   1.3784 4.402465 1.800253 
1 1 1    6    1   48 o   5.7092   1.0633   37.541   12.445   30.793   18.023   43.689   17.204   5.1971   1.5877   6.2212   1.4147 -1.024079 2.126549 
1 1 1    6    1   49 o   5.1788   0.9767   29.894   12.059   52.184   16.884   6.6809   17.230   6.8225   1.2845   3.5352   1.4718 3.287354 1.953478 
1 1 1    6    1   50 o   12.626   0.6220  167.638   15.700  174.007   22.350  161.434   22.058   12.871   0.8683   12.381   0.8908 0.4893227 1.243918 
1 1 1    6    1   51 o   7.8651   0.8319   68.648   13.048   62.512   18.268   75.037   18.642   7.4757   1.2219   8.2545   1.1292 -0.7788596 1.663728 
1 1 1    6    2    0 o   32.043   0.5181  1027.91   33.183  989.821   47.010  1065.73   46.845   31.451   0.7474   32.636   0.7177 -1.184483 1.036160 
1 1 1    6    2    1 o   69.401   0.8410  4824.84  116.727  4883.09  164.765  4766.15  165.392   69.823   1.1799   68.980   1.1988 0.8429413 1.682061 
1 1 1    6    2    2 o   21.348   0.4686  456.148   20.002  443.148   28.361  469.014   28.214   21.046   0.6738   21.651   0.6516 -0.6058502 0.9372901 
1 1 1    6    2    3 o   68.271   0.8362  4668.48  114.168  4699.07  161.536  4637.94  161.381   68.494   1.1792   68.047   1.1858 0.4476318 1.672313 
1 1 1    6    2    4 o   71.370   0.8668  5103.21  123.707  5012.57  174.900  5193.94  174.995   70.735   1.2363   72.005   1.2152 -1.270523 1.733513 
1 1 1    6    2    5 o   62.143   0.7815  3868.04   97.116  3932.33  137.352  3803.77  137.333   62.660   1.0960   61.626   1.1142 1.034370 1.562938 
1 1 1    6    2    6 o   92.406   1.0722  8568.00  198.129  8420.76  280.130  8715.38  280.263   91.609   1.5289   93.203   1.5035 -1.594048 2.144335 
1 1 1    6    2    7 o   72.684   0.8804  5298.59  127.984  5236.65  180.889  5360.68  181.104   72.258   1.2517   73.111   1.2386 -0.8529816 1.760894 
1 1 1    6    2    8 o   37.115   0.5730  1379.91   42.533  1363.96   60.168  1395.84   60.133   36.900   0.8153   37.329   0.8054 -0.4295273 1.146045 
1 1 1    6    2    9 o   21.093   0.4803  445.869   20.248  426.002   28.670  465.640   28.600   20.624   0.6951   21.563   0.6632 -0.9396477 0.9606946 
1 1 1    6    2   10 o   24.128   0.4946  583.498   23.849  556.211   33.692  610.901   33.764   23.561   0.7150   24.695   0.6836 -1.133221 0.9892135 
1 1 1    6    2   11 f   7.9797   0.5217   63.895   8.3102   68.288   11.738   59.480   11.767   8.2557   0.7109   7.7038   0.7637 0.5519619 1.043372 
1 1 1    6    2   12 o   24.007   0.4943  577.672   23.712  604.282   33.493  550.929   33.576   24.563   0.6818   23.451   0.7159 1.111305 0.9885802 
1 1 1    6    2   13 o   15.949   0.4744  255.102   15.096  234.186   21.311  276.171   21.388   15.290   0.6969   16.607   0.6440 -1.316178 0.9488509 
1 1 1    6    2   14 o   40.875   0.6010  1674.22   49.133  1686.77   69.482  1661.66   69.486   41.029   0.8467   40.722   0.8532 0.3071823 1.202035 
1 1 1    6    2   15 o   24.736   0.5007  613.229   24.723  569.227   34.921  657.445   35.006   23.845   0.7323   25.628   0.6830 -1.783092 1.001328 
1 1 1    6    2   16 o   39.022   0.5869  1524.79   45.799  1557.27   64.769  1492.31   64.770   39.439   0.8211   38.606   0.8389 0.8323975 1.173860 
1 1 1    6    2   17 o   19.734   0.5863  384.225   21.973  372.451   26.924  407.707   38.023   19.291   0.6978   20.177   0.9422 -0.8857689 1.172513 
1 1 1    6    2   18 o   19.625   0.6935  385.942   27.195  366.982   38.482  404.858   38.437   19.143   1.0051   20.108   0.9558 -0.9650078 1.387034 
1 1 1    6    2   19 o   24.683   0.7180  610.244   35.425  585.033   49.932  635.795   50.268   24.169   1.0330   25.197   0.9975 -1.028034 1.435998 
1 1 1    6    2   20 o   67.459   1.1743  4559.62  158.435   0.0000   0.0000  4559.62  158.435  ?   ?    67.459   1.1743      ?      ? 
1 1 1    6    2   21 o   55.606   1.0208  3102.55  113.527  3095.43  160.573  3109.66  160.531   55.542   1.4455   55.670   1.4418 -0.1279259 2.041650 
1 1 1    6    2   22 o   64.822   1.1427  4223.52  148.006  4006.03  209.111  4441.85  209.513   63.142   1.6559   66.503   1.5752 -3.361053 2.285447 
1 1 1    6    2   23 o   44.642   0.7593  1955.43   64.457  1868.78   78.871  2129.70  111.851   43.197   0.9129   46.088   1.2135 -2.890762 1.518517 
1 1 1    6    2   24 o   10.760   0.6307  116.552   13.494  103.191   19.226  129.525   18.945   10.148   0.9472   11.372   0.8329 -1.223938 1.261374 
1 1 1    6    2   25 o   48.532   0.6676  2360.55   64.797  2328.61   91.778  2392.30   91.497   48.204   0.9520   48.860   0.9363 -0.6564903 1.335268 
1 1 1    6    2   26 o   18.649   0.5525  348.308   20.608  350.352   29.327  346.315   28.963   18.703   0.7840   18.595   0.7788 0.1078796 1.105087 
1 1 1    6    2   27 o   17.290   0.5567  299.868   19.214  278.342   27.121  321.562   27.226   16.665   0.8137   17.914   0.7599 -1.249746 1.113362 
1 1 1    6    2   28 o   24.704   0.6509  598.607   30.453  571.456   37.088  654.795   53.353   23.876   0.7767   25.533   1.0448 -1.656586 1.301864 
1 1 1    6    2   29 f   70.937   0.9837  5002.86  121.128  4927.33  139.586  5233.15  243.737   70.028   0.9966   71.846   1.6962 -1.818123 1.967356 
1 1 1    6    2   30 o   30.868   0.6668  936.360   38.892  895.341   47.272  1022.28   68.417   29.868   0.7913   31.867   1.0735 -1.998892 1.333633 
1 1 1    6    2   31 o   27.606   0.5356  765.076   29.569  751.231   41.836  778.896   41.798   27.356   0.7647   27.857   0.7502 -0.5011654 1.071255 
1 1 1    6    2   32 o   18.628   0.5403  348.515   20.113  365.349   28.474  331.750   28.415   19.079   0.7462   18.177   0.7816 0.9016628 1.080612 
1 1 1    6    2   33 o   17.195   0.6464  295.804   21.347  304.170   35.767  291.175   26.606   17.367   1.0297   17.022   0.7815 0.3446922 1.292702 
1 1 1    6    2   34 o   21.953   0.5303  484.012   23.282  491.316   33.103  476.863   32.750   22.117   0.7484   21.789   0.7515 0.3281384 1.060575 
1 1 1    6    2   35 o   19.136   0.5334  368.478   20.397  358.196   29.190  378.289   28.513   18.872   0.7734   19.399   0.7349 -0.5274620 1.066854 
1 1 1    6    2   36 o   9.6720   0.7214   94.619   13.847  110.518   19.945   79.827   19.239   10.463   0.9531   8.8806   1.0832 1.582866 1.442823 
1 1 1    6    2   37 o   11.069   0.6681  123.816   14.743  111.538   20.672  136.524   21.031   10.505   0.9839   11.632   0.9040 -1.126813 1.336143 
1 1 1    6    2   38 o   14.629   0.5866  215.739   17.160  218.252   24.136  213.170   24.402   14.716   0.8200   14.541   0.8390 0.1749668 1.173215 
1 1 1    6    2   39 o   17.798   0.6799  317.015   22.788  330.759   39.933  310.378   27.750   18.048   1.1063   17.549   0.7907 0.4995155 1.359791 
1 1 1    6    2   40 o   30.897   0.8096  971.553   50.003  1013.92   71.105  930.106   70.332   31.572   1.1261   30.222   1.1636 1.350294 1.619237 
1 1 1    6    2   41 o   8.5976   1.2302   79.590   20.405   74.138   27.987   85.778   29.813   8.2752   1.7459   8.9200   1.7336 -0.6448498 2.460409 
1 1 1    6    2   42 o   19.588   0.7662  391.473   30.017  393.753   42.541  389.213   42.360   19.645   1.0827   19.531   1.0844 0.1142006 1.532431 
1 1 1    6    2   43 o   13.706   0.8608  193.568   23.588  189.620   33.520  197.442   33.198   13.562   1.2359   13.851   1.1984 -0.2893305 1.721504 
1 1 1    6    2   44 o   5.4338   1.2411   26.041   14.993   15.355   18.127   49.183   26.676   4.2423   1.5864   6.6252   1.9090 -2.382884 2.482141 
1 1 1    6    2   45 o   5.7323   1.0723   35.870   13.244   52.564   18.840   19.558   18.623   6.9480   1.4041   4.5167   1.6210 2.431356 2.144534 
1 1 1    6    2   46 o   8.9386   0.8087   83.262   14.437   77.565   20.142   89.282   20.705   8.6162   1.1688   9.2610   1.1179 -0.6448650 1.617335 
1 1 1    6    2   47 o   13.484   0.6105  187.117   16.433  201.478   23.359  173.048   23.121   14.009   0.8337   12.959   0.8921 1.050292 1.221047 
1 1 1    6    2   48 o   10.001   0.7167  104.802   14.270  118.138   20.518   92.308   19.860   10.639   0.9643   9.3631   1.0605 1.275759 1.433392 
1 1 1    6    2   49 o   6.3768   0.9827   46.224   12.531   33.443   17.501   59.670   17.951   5.3364   1.5487   7.4172   1.2101 -2.080832 1.965444 
1 1 1    6    2   50 o   13.545   0.6159  192.811   16.675  183.678   23.341  202.332   23.832   13.208   0.8835   13.882   0.8584 -0.6740656 1.231848 
1 1 1    6    2   51 o   4.1166   1.0223   16.818   11.330   4.3145   15.625   30.679   16.452   3.2209   1.3743   5.0122   1.5137 -1.791293 2.044507 
1 1 1    6    3    0 o   39.349   0.5709  1549.57   44.918  1514.54   63.419  1584.84   63.628   38.902   0.8151   39.795   0.7994 -0.8932495 1.141709 
1 1 1    6    3    1 o   28.928   0.5045  837.373   29.185  846.854   41.213  827.836   41.334   29.092   0.7083   28.764   0.7185 0.3287716 1.008945 
1 1 1    6    3    2 o   51.173   0.6776  2621.60   69.349  2658.36   98.072  2584.84   98.078   51.532   0.9516   50.814   0.9651 0.7183990 1.355294 
1 1 1    6    3    3 o   76.129   0.9100  5807.28  138.550  5752.03  196.087  5862.37  195.794   75.766   1.2940   76.491   1.2798 -0.7249069 1.820025 
1 1 1    6    3    4 o  114.547   1.2956 13177.61  296.762 12885.79  419.653 13469.51  419.717  113.273   1.8524  115.821   1.8119 -2.547852 2.591218 
1 1 1    6    3    5 o   10.582   0.4629  112.163   9.7769  120.804   13.857  103.598   13.796   10.988   0.6305   10.175   0.6780 0.8130064 0.9258524 
1 1 1    6    3    6 o   85.356   1.0029  7310.03  171.205  7376.13  242.049  7243.86  242.192   85.744   1.4115   84.969   1.4252 0.7749634 2.005832 
1 1 1    6    3    7 o   58.309   0.7474  3408.27   87.165  3387.38  123.180  3429.22  123.361   58.130   1.0595   58.488   1.0546 -0.3585777 1.494900 
1 1 1    6    3    8 o   46.184   0.6436  2138.07   59.448  2144.29   84.079  2131.86   84.067   46.251   0.9089   46.116   0.9115 0.1346321 1.287221 
1 1 1    6    3    9 o   35.937   0.5653  1294.34   40.630  1286.79   57.474  1301.88   57.446   35.832   0.8020   36.042   0.7969 -0.2099495 1.130630 
1 1 1    6    3   10 o   21.461   0.4850  462.345   20.739  510.294   29.415  414.947   29.245   22.571   0.6516   20.350   0.7186 2.221218 0.9700111 
1 1 1    6    3   11 o   28.041   0.5149  787.808   28.872  774.057   40.750  801.671   40.915   27.794   0.7331   28.287   0.7232 -0.4921761 1.029760 
1 1 1    6    3   12 o   15.506   0.4769  241.217   14.742  218.054   20.782  264.679   20.915   14.754   0.7043   16.258   0.6432 -1.503284 0.9538084 
1 1 1    6    3   13 o   29.206   0.5213  854.568   30.453  856.259   43.041  852.872   43.093   29.235   0.7361   29.177   0.7385 0.5804634E-01 1.042680 
1 1 1    6    3   14 o   6.6787   0.6184   45.162   8.1239   35.718   11.470   54.669   11.508   5.9693   0.9607   7.3880   0.7788 -1.418691 1.236763 
1 1 1    6    3   15 o   26.592   0.5080  707.878   27.017  705.615   38.137  710.158   38.279   26.550   0.7182   26.635   0.7186 -0.8532524E-01 1.015983 
1 1 1    6    3   16 o   71.711   0.8690  5156.12  124.633  5148.18  176.273  5164.06  176.242   71.656   1.2300   71.767   1.2279 -0.1108093 1.737983 
1 1 1    6    3   17 o   31.541   0.6728  1011.84   39.603  1041.26   48.407  952.300   68.868   32.254   0.7504   30.829   1.1169 1.425259 1.345609 
1 1 1    6    3   18 o   29.510   0.7457  872.264   44.007  881.985   62.238  862.545   62.233   29.674   1.0487   29.345   1.0604 0.3293743 1.491340 
1 1 1    6    3   19 o   61.981   1.1048  3855.19  136.957  3839.07  193.570  3871.34  193.804   61.851   1.5648   62.111   1.5602 -0.2600861 2.209692 
1 1 1    6    3   20 o   66.130   1.1558  4381.56  152.867   0.0000   0.0000  4381.56  152.867  ?   ?    66.130   1.1558      ?      ? 
1 1 1    6    3   21 o   23.995   0.7201  576.242   34.555   0.0000   0.0000  576.242   34.555  ?   ?    23.995   0.7201      ?      ? 
1 1 1    6    3   22 o   31.868   0.7804  1018.03   49.581  913.237   69.312  1127.84   70.952   30.185   1.1481   33.551   1.0574 -3.365547 1.560848 
1 1 1    6    3   23 o   57.831   0.9030  3334.53   98.759  3293.60  120.975  3416.29  170.995   57.330   1.0551   58.332   1.4657 -1.001816 1.805953 
1 1 1    6    3   24 o   69.497   1.0363  4836.88  136.111  4805.24  166.857  4899.81  235.313   69.211   1.2054   69.783   1.6860 -0.5727463 2.072621 
1 1 1    6    3   25 o   20.624   0.5340  425.802   22.024  433.626   31.513  418.331   30.793   20.809   0.7572   20.439   0.7533 0.3701515 1.068072 
1 1 1    6    3   26 o   59.900   0.7623  3599.03   91.326  3637.43  129.207  3560.70  129.102   60.220   1.0728   59.580   1.0834 0.6403732 1.524692 
1 1 1    6    3   27 o   12.905   0.6283  167.551   16.159  180.482   22.607  154.042   23.106   13.417   0.8425   12.392   0.9323 1.025200 1.256544 
1 1 1    6    3   28 o   44.945   0.7303  2002.42   56.760  1976.70   65.302  2081.88  114.791   44.411   0.7352   45.479   1.2620 -1.067886 1.460566 
1 1 1    6    3   29 o   8.3565   1.0028   74.667   13.509   77.083   15.424   66.707   27.994   8.7629   0.8801   7.9500   1.8022 0.8129425 2.005622 
1 1 1    6    3   30 o   13.215   0.7240  179.240   15.889  182.184   18.092  169.307   33.230   13.480   0.6711   12.949   1.2831 0.5304232 1.447968 
1 1 1    6    3   31 o   15.712   0.5585  247.893   17.551  245.861   24.786  249.938   24.855   15.647   0.7920   15.777   0.7877 -0.1295481 1.117055 
1 1 1    6    3   32 o   25.744   0.5327  665.164   27.418  639.769   38.518  691.252   39.039   25.245   0.7629   26.243   0.7438 -0.9986000 1.065467 
1 1 1    6    3   33 o   18.452   0.5351  342.566   19.705  316.719   27.877  368.377   27.858   17.752   0.7852   19.152   0.7273 -1.399847 1.070253 
1 1 1    6    3   34 o   33.760   0.5640  1145.68   38.041  1079.91   53.553  1212.67   54.046   32.777   0.8169   34.742   0.7778 -1.964687 1.127985 
1 1 1    6    3   35 o   22.688   0.5330  518.970   24.055  453.802   33.831  585.605   34.209   21.236   0.7965   24.140   0.7086 -2.903271 1.066078 
1 1 1    6    3   36 o   14.101   0.5812  200.387   16.356  217.052   23.263  184.094   23.001   14.684   0.7921   13.517   0.8508 1.167528 1.162444 
1 1 1    6    3   37 f   24.807   0.5356  619.318   26.569  610.777   37.564  627.870   37.586   24.635   0.7624   24.979   0.7523 -0.3444328 1.071113 
1 1 1    6    3   38 o   5.8260   1.2167   33.279   14.602   45.474   25.151   27.079   17.933   6.5240   1.8451   5.1280   1.5866 1.395948 2.433470 
1 1 1    6    3   39 f   22.998   0.6882  544.868   29.213  509.689   51.666  561.400   35.418   22.386   1.1540   23.609   0.7501 -1.222816 1.376340 
1 1 1    6    3   40 o   3.8299   1.1719  -3.1527   16.755   5.6682   23.898 -11.6812   23.499   4.1799   1.7362   3.4798   1.5746 0.7000654 2.343870 
1 1 1    6    3   41 o   6.2749   1.3424   40.309   19.061   23.670   26.091   59.352   27.912   5.1856   1.9102   7.3641   1.8867 -2.178476 2.684867 
1 1 1    6    3   42 o   10.101   1.4481  105.763   29.254  105.763   29.254   0.0000   0.0000   10.101   1.4481  ?   ?       ?      ? 
1 1 1    6    3   43 o   14.400   0.8389  213.433   24.161  214.209   34.271  212.667   34.069   14.426   1.1879   14.375   1.1850 0.5102062E-01 1.677891 
1 1 1    6    3   44 o   6.7060   1.1818   50.750   15.334   53.684   18.859   45.025   26.343   7.0523   1.3865   6.3598   1.9143 0.6925044 2.363677 
1 1 1    6    3   45 o   8.5647   0.8230   76.395   14.068   73.174   20.254   79.397   19.554   8.3771   1.2089   8.7523   1.1171 -0.3751802 1.645986 
1 1 1    6    3   46 o   10.397   0.7026  111.666   14.599  116.561   20.684  106.807   20.609   10.631   0.9728   10.163   1.0139 0.4678621 1.405128 
1 1 1    6    3   47 o   3.1687   0.9402  -4.3334   11.328   13.909   16.208 -21.7505   15.838   3.9731   1.4973   2.3643   1.1377 1.608806 1.880481 
1 1 1    6    3   48 o   12.510   0.6250  162.488   15.615  172.605   22.143  152.479   22.023   12.911   0.8575   12.109   0.9094 0.8018227 1.249943 
1 1 1    6    3   49 o   2.8877   0.9219  -5.5112   11.377  -1.7248   16.081  -9.3048   16.097   3.0376   1.3433   2.7377   1.2629 0.2998307 1.843714 
1 1 1    6    3   50 o   10.902   0.6902  128.065   14.742  155.429   20.809  100.492   20.889   12.163   0.8554   9.6410   1.0833 2.522199 1.380328 
1 1 1    6    3   51 o   7.2474   0.9242   61.924   12.763   45.125   18.423   77.427   17.699   6.0649   1.5214   8.4298   1.0498 -2.364893 1.848432 
1 1 1    6    4    0 o   52.973   0.6853  2809.57   72.601  2845.44  102.386  2773.29  102.965   53.314   0.9602   52.632   0.9782 0.6813278 1.370695 
1 1 1    6    4    1 o   56.044   0.7173  3145.18   80.385  3081.58  113.699  3208.73  113.664   55.477   1.0247   56.612   1.0039 -1.134373 1.434531 
1 1 1    6    4    2 o   66.823   0.8194  4472.83  109.501  4517.63  154.735  4427.88  154.982   67.159   1.1520   66.487   1.1655 0.6717529 1.638749 
1 1 1    6    4    3 o   38.062   0.5734  1450.34   43.624  1512.80   61.808  1388.33   61.580   38.879   0.7949   37.244   0.8267 1.635002 1.146856 
1 1 1    6    4    4 o   54.696   0.7134  2995.97   78.041  2975.05  110.434  3016.84  110.300   54.505   1.0131   54.887   1.0048 -0.3821182 1.426841 
1 1 1    6    4    5 o   40.138   0.5950  1613.48   47.733  1545.91   67.451  1681.27   67.559   39.295   0.8583   40.981   0.8243 -1.686066 1.189970 
1 1 1    6    4    6 o   32.943   0.5432  1086.60   35.789  1099.55   50.556  1073.59   50.672   33.140   0.7628   32.746   0.7737 0.3940392 1.086483 
1 1 1    6    4    7 o   42.457   0.6135  1806.31   52.093  1785.96   73.619  1826.71   73.722   42.217   0.8719   42.697   0.8633 -0.4797974 1.227009 
1 1 1    6    4    8 o   21.402   0.4799  458.721   20.541  459.472   29.069  457.973   29.028   21.419   0.6786   21.384   0.6787 0.3497887E-01 0.9597683 
1 1 1    6    4    9 o   56.000   0.7287  3148.78   81.597  3217.36  115.409  3080.23  115.383   56.612   1.0193   55.388   1.0416 1.224361 1.457360 
1 1 1    6    4   10 o   35.133   0.5596  1237.40   39.317  1256.19   55.585  1218.58   55.620   35.401   0.7851   34.866   0.7976 0.5354080 1.119182 
1 1 1    6    4   11 o   21.780   0.4850  475.321   21.106  450.381   29.771  500.523   29.926   21.204   0.7020   22.355   0.6693 -1.150944 0.9699680 
1 1 1    6    4   12 o   24.582   0.4969  605.323   24.428  611.495   34.461  599.089   34.634   24.708   0.6974   24.456   0.7081 0.2525539 0.9938353 
1 1 1    6    4   13 f   38.438   0.5825  1480.62   44.777  1471.92   63.336  1489.31   63.311   38.325   0.8263   38.551   0.8211 -0.2262573 1.164914 
1 1 1    6    4   14 o   47.934   0.6576  2302.53   63.029  2252.60   89.120  2352.50   89.152   47.413   0.9398   48.455   0.9199 -1.042034 1.315134 
1 1 1    6    4   15 o   3.8565   0.8155   15.042   6.7859   16.079   9.6062   14.009   9.5872   3.9649   1.1465   3.7481   1.1601 0.2168398 1.631038 
1 1 1    6    4   16 o   46.679   0.6464  2182.37   60.338  2130.50   85.323  2234.26   85.340   46.123   0.9249   47.235   0.9034 -1.111488 1.292891 
1 1 1    6    4   17 o   25.341   0.6359  657.924   29.967  686.142   36.661  601.109   52.020   26.185   0.7000   24.496   1.0618 1.688046 1.271791 
1 1 1    6    4   18 o   8.0005   0.7620   64.792   11.384   66.051   13.887   62.213   19.881   8.1228   0.8548   7.8783   1.2617 0.2444715 1.524027 
1 1 1    6    4   19 o   37.247   0.8192  1391.26   60.952  1463.14   85.989  1318.68   86.411   38.217   1.1250   36.277   1.1910 1.939541 1.638325 
1 1 1    6    4   20 o   45.677   0.9046  2088.97   82.635   0.0000   0.0000  2088.97   82.635  ?   ?    45.677   0.9046      ?      ? 
1 1 1    6    4   21 o   30.753   0.7570  946.686   46.563   0.0000   0.0000  946.686   46.563  ?   ?    30.753   0.7570      ?      ? 
1 1 1    6    4   22 o   12.825   0.8213  165.193   20.827  167.089   27.550  162.665   31.817   12.914   1.0667   12.737   1.2490 0.1767387 1.642509 
1 1 1    6    4   23 o   12.104   0.7179  141.307   15.990  133.445   18.937  160.837   29.848   11.544   0.8202   12.665   1.1784 -1.120633 1.435717 
1 1 1    6    4   24 o   22.390   0.6552  504.582   27.504  508.987   33.577  495.599   47.948   22.547   0.7446   22.234   1.0783 0.3133297 1.310377 
1 1 1    6    4   25 o   47.403   0.6577  2251.93   62.347  2289.57   88.347  2214.58   87.998   47.798   0.9242   47.008   0.9360 0.7905312 1.315355 
1 1 1    6    4   26 o   32.977   0.5621  1089.30   37.068  1105.12   52.596  1073.69   52.250   33.215   0.7918   32.739   0.7980 0.4761543 1.124123 
1 1 1    6    4   27 o   25.538   0.6771  668.621   32.207  695.672   39.432  614.406   55.823   26.348   0.7483   24.728   1.1288 1.619904 1.354265 
1 1 1    6    4   28 o   35.600   0.6595  1257.81   40.580  1243.98   46.694  1300.51   82.031   35.237   0.6626   35.963   1.1405 -0.7260475 1.318975 
1 1 1    6    4   29 o   3.5701   1.0703   2.4195   11.621   3.5736   13.270  -1.3770   24.069   3.1930   1.3066   3.9472   1.6954 -0.7541618 2.140508 
1 1 1    6    4   30 o   24.970   0.6002  611.042   25.939  596.543   29.779  656.637   52.808   24.397   0.6103   25.543   1.0337 -1.145966 1.200430 
1 1 1    6    4   31 o   17.143   0.6856  301.525   21.983  313.015   27.002  278.943   37.856   17.657   0.7646   16.629   1.1383 1.028337 1.371226 
1 1 1    6    4   32 o   23.463   0.5269  552.575   24.718  535.825   34.794  569.640   35.121   23.103   0.7530   23.823   0.7371 -0.7197742 1.053755 
1 1 1    6    4   33 f   37.268   0.5844  1397.13   43.544  1432.79   61.519  1361.33   61.643   37.748   0.8149   36.788   0.8378 0.9590492 1.168734 
1 1 1    6    4   34 o   49.459   0.6759  2463.89   66.846  2509.14   94.406  2418.38   94.663   49.918   0.9456   49.000   0.9660 0.9184952 1.351759 
1 1 1    6    4   35 o   12.234   0.6245  151.024   15.244  138.330   21.482  163.899   21.635   11.712   0.9171   12.756   0.8480 -1.044323 1.249093 
1 1 1    6    4   36 o   31.245   0.5534  982.678   34.569  950.728   48.728  1015.05   49.048   30.731   0.7928   31.759   0.7722 -1.027971 1.106720 
1 1 1    6    4   37 o   10.148   0.7102  104.234   14.263  124.669   20.602   85.423   19.766   11.113   0.9270   9.1835   1.0762 1.929050 1.420360 
1 1 1    6    4   38 o   4.9043   1.2922   19.256   17.060   24.843   24.761   14.206   23.538   5.2283   1.8699   4.5804   1.7841 0.6479173 2.584484 
1 1 1    6    4   39 o   10.275   1.0656  125.989   17.868   77.731   32.047  147.759   21.524   8.4563   1.9365   12.093   0.8899 -3.637164 2.131233 
1 1 1    6    4   40 o   22.635   0.7871  521.199   35.622  520.638   50.897  521.736   49.872   22.618   1.1251   22.651   1.1009 -0.3220749E-01 1.574124 
1 1 1    6    4   41 o   11.713   0.9426  141.038   22.080  140.083   31.168  142.001   31.285   11.673   1.3351   11.753   1.3309 -0.8063889E-01 1.885173 
1 1 1    6    4   42 o   18.712   0.7976  357.975   29.806  356.713   41.058  359.382   43.338   18.687   1.0986   18.736   1.1565 -0.4846954E-01 1.595127 
1 1 1    6    4   43 o   8.4138   1.0274   74.898   16.041   74.400   19.871   75.830   27.181   8.5015   1.1687   8.3261   1.6900 0.1753416 2.054749 
1 1 1    6    4   44 o   5.5846   1.0762   36.407   14.834   56.444   18.314  -1.8174   25.295   7.2597   1.3096   3.9095   1.7082 3.350174 2.152389 
1 1 1    6    4   45 o   12.860   0.6356  169.310   16.327  167.907   22.487  170.874   23.743   12.811   0.8777   12.909   0.9196 -0.9841251E-01 1.271207 
1 1 1    6    4   46 o   5.9429   1.0599   39.498   12.616   42.386   17.429   36.319   18.286   6.1869   1.4362   5.6990   1.5592 0.4879675 2.119806 
1 1 1    6    4   47 o   5.4486   1.0875   33.727   12.466   37.978   16.921   28.680   18.436   5.8143   1.4578   5.0828   1.6140 0.7314796 2.174929 
1 1 1    6    4   48 o   4.1815   1.0733   17.084   11.832   23.208   16.694   10.902   16.774   4.5935   1.5410   3.7696   1.4946 0.8239551 2.146692 
1 1 1    6    4   49 o   4.3707   1.0293   19.159   11.713   33.796   16.492   4.2606   16.638   5.3782   1.4846   3.3633   1.4260 2.014856 2.058507 
1 1 1    6    4   50 o   3.0082   0.9345  -2.4656   11.188   7.0949   16.103 -11.3884   15.557   3.4311   1.4252   2.5854   1.2091 0.8457055 1.868962 
1 1 1    6    4   51 o   3.1122   0.9504   2.7228   10.843   0.2993   15.467   5.0648   15.205   3.0053   1.3238   3.2191   1.3639 -0.2137430 1.900717 
1 1 1    6    5    0 o   38.096   0.5616  1452.38   42.792  1439.46   60.217  1465.57   60.821   37.925   0.7939   38.267   0.7947 -0.3423958 1.123296 
1 1 1    6    5    1 o   83.860   0.9799  7050.03  164.345  7007.67  232.517  7092.31  232.321   83.607   1.3905   84.112   1.3810 -0.5048370 1.959796 
1 1 1    6    5    2 o   55.150   0.7113  3046.20   78.433  2958.75  110.840  3133.90  111.003   54.356   1.0196   55.944   0.9921 -1.587837 1.422601 
1 1 1    6    5    3 o   16.803   0.4544  282.537   15.271  284.706   21.559  280.353   21.634   16.868   0.6390   16.739   0.6462 0.1295738 0.9088280 
1 1 1    6    5    4 o   32.239   0.5358  1040.42   34.545  1037.95   48.926  1042.88   48.784   32.201   0.7597   32.278   0.7557 -0.7658768E-01 1.071539 
1 1 1    6    5    5 f   72.389   0.8779  5258.27  127.055  5094.25  179.576  5422.69  179.790   71.255   1.2601   73.524   1.2227 -2.268318 1.755772 
1 1 1    6    5    6 o   30.292   0.5257  919.028   31.847  924.574   44.961  913.443   45.117   30.384   0.7399   30.200   0.7470 0.1838932 1.051362 
1 1 1    6    5    7 o   17.914   0.4673  321.398   16.740  328.553   23.654  314.220   23.693   18.114   0.6529   17.714   0.6688 0.4001141 0.9346571 
1 1 1    6    5    8 o   4.6768   0.6522   22.617   5.9537   16.960   8.3874   28.362   8.4526   4.0343   1.0346   5.3194   0.7945 -1.285166 1.304440 
1 1 1    6    5    9 o   54.632   0.7166  2996.89   78.287  3056.35  110.677  2937.35  110.751   55.177   1.0029   54.088   1.0238 1.089184 1.433192 
1 1 1    6    5   10 o   38.279   0.5831  1469.32   44.615  1413.81   63.047  1524.99   63.143   37.553   0.8394   39.005   0.8094 -1.452068 1.166121 
1 1 1    6    5   11 o   11.046   0.4872  122.611   10.720  134.168   15.086  110.821   15.237   11.575   0.6517   10.518   0.7243 1.056940 0.9743249 
1 1 1    6    5   12 o   25.955   0.5028  675.225   26.073  639.688   36.855  710.832   36.891   25.270   0.7292   26.640   0.6924 -1.370501 1.005577 
1 1 1    6    5   13 o   38.575   0.5845  1491.04   45.085  1530.97   63.752  1451.08   63.767   39.093   0.8154   38.057   0.8378 1.035522 1.169075 
1 1 1    6    5   14 o   63.222   0.7911  4007.59  100.027  3954.94  141.442  4060.27  141.478   62.806   1.1260   63.639   1.1116 -0.8329887 1.582257 
1 1 1    6    5   15 o   52.564   0.6965  2767.86   73.214  2731.47  103.559  2804.23  103.523   52.218   0.9916   52.910   0.9783 -0.6921539 1.392959 
1 1 1    6    5   16 o   58.999   0.9399  3531.48  103.770  3609.41  126.920  3374.35  180.222   60.023   1.0573   57.974   1.5543 2.049171 1.879828 
1 1 1    6    5   17 o   81.027   1.1757  6583.99  179.538  6567.74  219.686  6616.67  311.543   80.932   1.3572   81.123   1.9202 -0.1910553 2.351428 
1 1 1    6    5   18 o   94.103   1.3331  8886.89  236.510  8857.28  289.454  8946.38  410.246   93.949   1.5405   94.258   2.1762 -0.3082809 2.666256 
1 1 1    6    5   19 o   56.904   1.0366  3242.89  117.974   0.0000   0.0000  3242.89  117.974  ?   ?    56.904   1.0366      ?      ? 
1 1 1    6    5   20 o   16.997   0.7052  289.113   23.972   0.0000   0.0000  289.113   23.972  ?   ?    16.997   0.7052      ?      ? 
1 1 1    6    5   21 o   18.390   0.7279  338.505   26.771   0.0000   0.0000  338.505   26.771  ?   ?    18.390   0.7279      ?      ? 
1 1 1    6    5   22 o   3.4690   1.0602  -2.1191   13.322   2.0547   16.838  -9.1039   21.783   3.4724   1.4511   3.4656   1.5462 0.6788731E-02 2.120428 
1 1 1    6    5   23 o   27.223   0.6408  735.069   32.832  721.241   39.956  763.815   57.608   26.840   0.7443   27.606   1.0434 -0.7653675 1.281688 
1 1 1    6    5   24 o   40.865   0.7426  1669.43   57.377  1659.78   70.377  1688.57   99.088   40.706   0.8645   41.025   1.2077 -0.3186684 1.485162 
1 1 1    6    5   25 o   9.9659   0.6955   99.728   13.828   96.936   20.116  102.229   19.040   9.8324   1.0229   10.099   0.9426 -0.2668819 1.391008 
1 1 1    6    5   26 o   8.8155   0.7440   78.364   13.022   74.130   19.309   81.896   17.636   8.5940   1.1234   9.0370   0.9757 -0.4430523 1.487982 
1 1 1    6    5   27 o   32.390   0.6560  1057.99   36.295  1063.01   41.690  1042.30   73.767   32.578   0.6399   32.202   1.1454 0.3753891 1.311977 
1 1 1    6    5   28 o   32.586   0.6458  1055.36   36.173  1045.56   41.528  1086.18   73.643   32.306   0.6427   32.866   1.1203 -0.5604782 1.291625 
1 1 1    6    5   29 o   25.324   0.6162  636.068   26.766  628.745   30.682  659.391   54.753   25.049   0.6124   25.600   1.0694 -0.5502033 1.232360 
1 1 1    6    5   30 o   20.886   0.6156  440.063   21.960  441.718   25.218  434.871   44.664   20.994   0.6006   20.779   1.0747 0.2144833 1.231181 
1 1 1    6    5   31 o   19.862   0.6785  411.296   24.831  437.503   30.350  358.233   43.186   20.880   0.7268   18.845   1.1459 2.035160 1.356904 
1 1 1    6    5   32 o   20.475   0.5265  421.023   21.553  408.299   30.525  433.673   30.435   20.165   0.7569   20.785   0.7322 -0.6198997 1.053065 
1 1 1    6    5   33 o   13.473   0.5960  182.538   16.050  174.017   22.466  191.420   22.938   13.151   0.8541   13.795   0.8314 -0.6441660 1.191935 
1 1 1    6    5   34 o   21.822   0.5246  478.298   22.895  476.103   32.161  480.554   32.599   21.772   0.7386   21.873   0.7452 -0.1006813 1.049214 
1 1 1    6    5   35 f   16.067   0.5574  259.910   17.884  241.828   25.171  278.341   25.413   15.499   0.8120   16.635   0.7639 -1.135296 1.114836 
1 1 1    6    5   36 o   12.393   0.6165  154.846   15.282  154.168   21.597  155.526   21.626   12.366   0.8732   12.420   0.8706 -0.5464077E-01 1.233087 
1 1 1    6    5   37 o   17.586   0.5501  311.248   19.336  328.149   27.642  295.052   27.059   18.056   0.7655   17.117   0.7904 0.9384537 1.100297 
1 1 1    6    5   38 o   20.717   0.6844  444.450   26.278  404.850   45.794  463.892   32.087   19.967   1.1467   21.468   0.7473 -1.500635 1.368758 
1 1 1    6    5   39 o   16.963   0.7212  301.110   22.559  266.054   39.305  318.331   27.548   16.154   1.2166   17.771   0.7751 -1.617380 1.442492 
1 1 1    6    5   40 o   28.960   0.7886  854.791   45.601  875.869   63.242  831.964   65.814   29.349   1.0774   28.570   1.1518 0.7788258 1.577152 
1 1 1    6    5   41 o   11.297   0.9901  131.452   22.172  109.498   30.607  155.696   32.163   10.283   1.4882   12.311   1.3063 -2.027387 1.980186 
1 1 1    6    5   42 o   17.889   0.8056  326.535   28.765  300.142   39.572  356.104   41.886   17.118   1.1558   18.659   1.1224 -1.540283 1.611137 
1 1 1    6    5   43 o   17.103   0.6698  287.988   22.067  262.422   27.243  336.757   37.627   16.071   0.8476   18.134   1.0375 -2.063202 1.339684 
1 1 1    6    5   44 o   7.4759   1.1103   62.888   15.633   68.720   19.443   52.223   26.292   8.1423   1.1939   6.8095   1.8723 1.332815 2.220600 
1 1 1    6    5   45 o   11.848   0.7996  139.128   18.227  122.799   22.398  171.142   31.361   10.906   1.0269   12.790   1.2260 -1.883753 1.599253 
1 1 1    6    5   46 o   16.650   0.5655  283.438   18.824  275.724   26.686  291.076   26.557   16.419   0.8127   16.882   0.7866 -0.4627876 1.130978 
1 1 1    6    5   47 o   5.9703   1.0377   40.085   12.410   48.202   17.811   32.427   17.301   6.5809   1.3965   5.3597   1.5353 1.221236 2.075421 
1 1 1    6    5   48 o   12.055   0.6302  151.403   15.194  153.614   21.518  149.205   21.456   12.146   0.8858   11.964   0.8967 0.1814108 1.260442 
1 1 1    6    5   49 o   11.118   0.6615  130.096   14.706  130.315   20.591  129.867   21.009   11.134   0.9247   11.102   0.9462 0.3185940E-01 1.322959 
1 1 1    6    5   50 o   9.6697   0.7128  100.481   13.750   92.208   19.330  108.955   19.563   9.2410   1.0459   10.098   0.9686 -0.8573799 1.425538 
1 1 1    6    5   51 o   2.6135   0.8571  -8.5624   10.709  -6.7462   15.156 -10.3731   15.133   2.6793   1.2321   2.5477   1.1918 0.1315269 1.714200 
1 1 1    6    6    0 o   19.104   0.4468  365.471   17.042  339.507   24.013  391.823   24.191   18.420   0.6518   19.789   0.6112 -1.369162 0.8935812 
1 1 1    6    6    1 o   73.047   0.8732  5348.98  127.566  5351.95  180.432  5346.01  180.378   73.067   1.2347   73.026   1.2350 0.4065704E-01 1.746357 
1 1 1    6    6    2 o   32.475   0.5295  1055.80   34.383  1082.58   48.670  1029.13   48.580   32.886   0.7400   32.063   0.7576 0.8229141 1.058990 
1 1 1    6    6    3 o   43.624   0.6161  1906.14   53.751  1879.18   76.028  1933.07   76.004   43.316   0.8776   43.933   0.8650 -0.6176758 1.232233 
1 1 1    6    6    4 o   44.969   0.6314  2028.06   56.684  2173.19   80.328  1884.13   79.999   46.575   0.8623   43.362   0.9225 3.213581 1.262768 
1 1 1    6    6    5 o   25.831   0.5017  670.221   25.791  593.427   36.431  747.374   36.516   24.341   0.7484   27.321   0.6683 -2.979837 1.003322 
1 1 1    6    6    6 o   32.754   0.5420  1075.03   35.497  1046.88   50.165  1103.26   50.237   32.324   0.7760   33.184   0.7569 -0.8605843 1.084020 
1 1 1    6    6    7 o   63.426   0.7954  4041.77  100.894  3987.03  142.669  4096.53  142.702   62.995   1.1324   63.858   1.1173 -0.8631287 1.590829 
1 1 1    6    6    8 o   27.275   0.5105  746.307   27.797  797.837   39.307  694.756   39.315   28.220   0.6964   26.330   0.7466 1.889685 1.020991 
1 1 1    6    6    9 o   7.5790   0.5285   57.558   8.0109   57.066   11.294   58.056   11.364   7.5464   0.7483   7.6117   0.7465 -0.6526804E-01 1.057000 
1 1 1    6    6   10 o   36.979   0.5726  1370.62   42.345  1398.41   59.875  1342.81   59.894   37.355   0.8014   36.603   0.8182 0.7517624 1.145286 
1 1 1    6    6   11 o   21.318   0.4817  455.178   20.537  455.427   29.086  454.931   29.003   21.324   0.6820   21.312   0.6804 0.1154709E-01 0.9633816 
1 1 1    6    6   12 o   22.533   0.4882  508.460   22.000  515.589   31.093  501.312   31.132   22.691   0.6851   22.374   0.6957 0.3168449 0.9764372 
1 1 1    6    6   13 o   24.555   0.4974  603.868   24.412  627.019   34.511  580.681   34.538   25.027   0.6895   24.083   0.7170 0.9435654 0.9947566 
1 1 1    6    6   14 o   10.676   0.5169  114.345   10.982  100.567   15.437  128.465   15.627   10.023   0.7701   11.329   0.6897 -1.306441 1.033764 
1 1 1    6    6   15 f   42.186   0.6123  1782.45   51.641  1846.02   73.071  1719.02   72.993   42.939   0.8509   41.433   0.8808 1.505222 1.224694 
1 1 1    6    6   16 o   50.607   0.8316  2557.39   79.322  2539.45   96.951  2593.72  137.955   50.357   0.9626   50.857   1.3563 -0.4995766 1.663200 
1 1 1    6    6   17 o   62.426   0.9641  3911.37  113.229  3918.67  138.450  3896.64  196.763   62.543   1.1068   62.309   1.5789 0.2338600 1.928233 
1 1 1    6    6   18 o   22.340   0.6321  514.100   26.095  540.059   31.824  460.829   45.588   23.231   0.6849   21.450   1.0627 1.781796 1.264295 
1 1 1    6    6   19 o   45.738   0.9055  2094.40   82.835   0.0000   0.0000  2094.40   82.835  ?   ?    45.738   0.9055      ?      ? 
1 1 1    6    6   20 o   56.868   1.0365  3239.74  117.885   0.0000   0.0000  3239.74  117.885  ?   ?    56.868   1.0365      ?      ? 
1 1 1    6    6   21 o   32.329   0.7802  1046.28   50.444   0.0000   0.0000  1046.28   50.444  ?   ?    32.329   0.7802      ?      ? 
1 1 1    6    6   22 o   56.355   0.8718  3124.43   93.468  2997.55  114.511  3377.72  161.789   54.695   1.0468   58.015   1.3944 -3.319889 1.743590 
1 1 1    6    6   23 o   35.752   0.6981  1275.54   46.960  1265.23   57.287  1296.65   81.989   35.545   0.8058   35.958   1.1401 -0.4133987 1.396104 
1 1 1    6    6   24 o   20.600   0.6854  441.247   26.214  472.943   32.308  380.178   44.845   21.733   0.7433   19.467   1.1518 2.265524 1.370807 
1 1 1    6    6   25 o   18.660   0.5369  348.500   20.023  367.355   28.670  330.546   27.976   19.153   0.7485   18.167   0.7700 0.9856415 1.073808 
1 1 1    6    6   26 o   13.769   0.6305  188.618   15.952  186.393   19.049  193.842   29.185   13.641   0.6982   13.897   1.0500 -0.2556753 1.260974 
1 1 1    6    6   27 o   19.808   0.6067  386.391   20.929  379.265   24.131  408.026   42.048   19.460   0.6200   20.156   1.0431 -0.6960030 1.213437 
1 1 1    6    6   28 o   35.287   0.6419  1206.23   39.436  1163.71   45.295  1339.45   80.174   34.078   0.6646   36.496   1.0984 -2.417515 1.283806 
1 1 1    6    6   29 o   29.548   0.6310  869.523   31.957  862.554   36.652  891.620   65.260   29.337   0.6247   29.759   1.0965 -0.4218769 1.261952 
1 1 1    6    6   30 o   23.576   0.5989  540.978   24.375  524.727   27.909  593.241   50.050   22.879   0.6099   24.273   1.0310 -1.393787 1.197864 
1 1 1    6    6   31 o   25.677   0.6400  642.845   31.126  603.977   37.809  724.576   54.828   24.528   0.7707   26.826   1.0219 -2.297960 1.279971 
1 1 1    6    6   32 o   17.430   0.5378  305.263   18.741  298.493   26.658  311.878   26.352   17.238   0.7732   17.622   0.7477 -0.3848572 1.075606 
1 1 1    6    6   33 o   16.533   0.5509  275.439   18.120  241.666   25.512  309.825   25.742   15.503   0.8228   17.563   0.7328 -2.060577 1.101859 
1 1 1    6    6   34 o   16.235   0.5540  265.447   17.926  238.615   25.236  292.770   25.466   15.402   0.8193   17.069   0.7460 -1.667027 1.108021 
1 1 1    6    6   35 o   25.229   0.5306  641.054   26.729  676.773   37.583  604.498   38.021   25.946   0.7243   24.512   0.7756 1.434071 1.061180 
1 1 1    6    6   36 o   12.698   0.6222  163.876   15.636  137.937   22.239  189.232   21.988   11.687   0.9515   13.708   0.8020 -2.021102 1.244375 
1 1 1    6    6   37 o   16.026   0.6883  256.512   20.727  268.597   36.511  250.766   25.177   16.273   1.1218   15.779   0.7978 0.4944429 1.376594 
1 1 1    6    6   38 o   34.829   0.7096  1223.64   46.608  1240.12   80.872  1215.44   57.033   34.936   1.1574   34.723   0.8213 0.2127151 1.419196 
1 1 1    6    6   39 o   28.708   0.6702  818.281   36.202  880.297   63.994  789.094   43.901   29.440   1.0869   27.977   0.7846 1.463144 1.340472 
1 1 1    6    6   40 o   17.621   0.6930  320.897   22.933  297.043   39.142  333.366   28.299   17.067   1.1467   18.176   0.7785 -1.108793 1.386009 
1 1 1    6    6   41 o   9.9406   1.0754  106.070   20.271  129.309   28.166   81.100   29.196   11.227   1.2543   8.6538   1.7471 2.573628 2.150743 
1 1 1    6    6   42 o   23.402   0.7612  558.209   35.569  516.191   49.128  604.499   51.565   22.471   1.0932   24.333   1.0596 -1.862310 1.522394 
1 1 1    6    6   43 o   7.0953   1.0774   48.070   14.944   30.235   18.382   82.828   25.662   5.3020   1.5998   8.8885   1.4435 -3.586568 2.154829 
1 1 1    6    6   44 o   15.999   0.6772  254.203   20.755  236.086   25.511  289.673   35.696   15.225   0.8378   16.772   1.0641 -1.546696 1.354368 
1 1 1    6    6   45 o   14.027   0.7088  192.409   19.206  164.601   23.704  245.556   32.771   12.656   0.9365   15.398   1.0641 -2.741917 1.417513 
1 1 1    6    6   46 o   20.473   0.5476  428.354   22.389  400.637   31.564  456.420   31.763   19.793   0.7973   21.153   0.7508 -1.359625 1.095186 
1 1 1    6    6   47 o   9.0344   0.7666   85.864   13.674  103.195   19.666   69.643   19.026   9.9556   0.9877   8.1132   1.1725 1.842436 1.533101 
1 1 1    6    6   48 o   8.5181   0.7804   77.164   13.269   71.026   18.234   84.071   19.344   8.1520   1.1184   8.8841   1.0887 -0.7321100 1.560785 
1 1 1    6    6   49 o   2.7930   0.8809  -9.4734   10.968 -26.8312   15.773   6.7777   15.262   2.1989   1.0756   3.3871   1.3954 -1.188173 1.761832 
1 1 1    6    6   50 o   3.3548   0.9696   4.3764   11.161   16.916   15.745  -8.2893   15.824   4.0000   1.4819   2.7096   1.2507 1.290388 1.939167 
1 1 1    6    6   51 f   8.2143   0.7853   75.073   12.796   85.771   18.202   64.621   17.992   8.8528   1.0281   7.5757   1.1875 1.277087 1.570672 
1 1 1    6    7    0 o   37.446   0.5560  1404.22   41.640  1380.31   58.793  1428.28   58.982   37.126   0.7918   37.766   0.7809 -0.6403732 1.112093 
1 1 1    6    7    1 o   51.130   0.6743  2621.80   68.883  2481.51   97.372  2762.35   97.459   49.756   0.9785   52.503   0.9281 -2.746281 1.348649 
1 1 1    6    7    2 o   30.652   0.5162  940.897   31.646  943.015   44.895  938.805   44.613   30.687   0.7315   30.618   0.7285 0.6840897E-01 1.032414 
1 1 1    6    7    3 o   31.194   0.5241  974.651   32.697  972.318   46.239  976.984   46.242   31.157   0.7420   31.232   0.7403 -0.7478714E-01 1.048171 
1 1 1    6    7    4 o   42.915   0.6143  1846.94   52.699  1778.78   74.646  1914.67   74.409   42.123   0.8861   43.706   0.8512 -1.583652 1.228696 
1 1 1    6    7    5 o   2.7240   0.6949   6.1627   4.8727   7.3500   6.5752   4.7163   7.2573   2.8298   0.9670   2.6183   0.9982 0.2114902 1.389809 
1 1 1    6    7    6 o   43.677   0.6227  1913.48   54.387  1876.40   76.941  1950.51   76.890   43.253   0.8894   44.101   0.8717 -0.8484344 1.245401 
1 1 1    6    7    7 o   14.600   0.4630  213.566   13.517  218.799   19.077  208.290   19.155   14.780   0.6454   14.420   0.6642 0.3599892 0.9260944 
1 1 1    6    7    8 o   18.986   0.4734  361.277   17.955  339.745   25.337  382.999   25.448   18.416   0.6879   19.555   0.6507 -1.138977 0.9468745 
1 1 1    6    7    9 o   15.445   0.4685  238.900   14.471  238.431   20.422  239.374   20.510   15.430   0.6618   15.460   0.6633 -0.3042889E-01 0.9369748 
1 1 1    6    7   10 o   37.816   0.5788  1433.38   43.773  1417.73   61.885  1449.04   61.925   37.609   0.8227   38.023   0.8143 -0.4138298 1.157575 
1 1 1    6    7   11 o   9.7422   0.5032   95.044   9.8036   92.894   13.782   97.247   13.948   9.6306   0.7155   9.8538   0.7077 -0.2232294 1.006432 
1 1 1    6    7   12 f   22.429   0.4874  503.845   21.846  527.735   30.947  480.118   30.842   22.960   0.6739   21.899   0.7042 1.061409 0.9747280 
1 1 1    6    7   13 o   41.917   0.6091  1759.56   51.064  1743.33   72.219  1775.80   72.213   41.723   0.8655   42.110   0.8574 -0.3872719 1.218273 
1 1 1    6    7   14 o   34.311   0.5548  1178.69   38.062  1209.85   53.854  1147.58   53.803   34.765   0.7745   33.857   0.7946 0.9073792 1.109613 
1 1 1    6    7   15 o   43.581   0.6234  1901.83   54.331  1941.41   76.853  1862.28   76.818   44.034   0.8726   43.127   0.8906 0.9078102 1.246877 
1 1 1    6    7   16 o   37.066   0.7017  1366.64   49.031  1348.63   59.851  1403.40   85.498   36.706   0.8153   37.426   1.1422 -0.7203217 1.403338 
1 1 1    6    7   17 o   20.033   0.5887  388.513   22.351  362.854   27.137  442.629   39.409   19.042   0.7126   21.025   0.9372 -1.983570 1.177324 
1 1 1    6    7   18 o   36.274   0.7061  1324.72   48.022  1338.19   58.647  1297.30   83.658   36.565   0.8020   35.984   1.1624 0.5808716 1.412233 
1 1 1    6    7   19 o   41.311   0.8588  1708.58   70.959   0.0000   0.0000  1708.58   70.959  ?   ?    41.311   0.8588      ?      ? 
1 1 1    6    7   20 o   69.878   1.2065  4895.36  168.615   0.0000   0.0000  4895.36  168.615  ?   ?    69.878   1.2065      ?      ? 
1 1 1    6    7   21 o   9.5865   0.9274   92.038   17.780   0.0000   0.0000   92.038   17.780  ?   ?    9.5865   0.9274      ?      ? 
1 1 1    6    7   22 o   17.357   0.6423  300.893   21.159  304.619   36.266  298.971   26.054   17.434   1.0401   17.281   0.7538 0.1533947 1.284540 
1 1 1    6    7   23 f   55.850   0.8838  3120.64   93.267  3101.66  114.319  3158.43  161.285   55.628   1.0275   56.072   1.4382 -0.4442177 1.767556 
1 1 1    6    7   24 f   15.139   0.6713  224.568   19.137  215.098   23.186  244.805   33.895   14.655   0.7911   15.623   1.0848 -0.9684238 1.342573 
1 1 1    6    7   25 o   54.155   0.8196  2938.16   88.776  2938.16   88.776   0.0000   0.0000   54.155   0.8196  ?   ?       ?      ? 
1 1 1    6    7   26 o   45.112   0.7437  2048.62   57.819  2053.57   66.657  2033.56  116.200   45.270   0.7362   44.954   1.2924 0.3159065 1.487396 
1 1 1    6    7   27 o   8.6504   0.8644   69.708   13.164   64.195   15.084   87.321   26.962   7.9973   0.9430   9.3036   1.4490 -1.306338 1.728869 
1 1 1    6    7   28 o   40.139   0.6942  1602.03   48.034  1585.77   55.214  1652.62   97.410   39.773   0.6941   40.505   1.2025 -0.7313194 1.388413 
1 1 1    6    7   29 o   9.9378   0.8129   99.743   13.858   99.944   15.943   99.120   28.029   9.9784   0.7989   9.8973   1.4160 0.8109856E-01 1.625818 
1 1 1    6    7   30 o   11.898   0.6742  125.030   14.270  107.350   16.317  182.543   29.429   10.339   0.7891   13.457   1.0934 -3.117545 1.348421 
1 1 1    6    7   31 o   24.354   0.6459  586.454   29.596  567.946   35.913  625.633   52.250   23.786   0.7549   24.921   1.0483 -1.134928 1.291831 
1 1 1    6    7   32 o   31.979   0.5558  1029.10   35.482  1098.77   50.137  959.195   50.220   33.071   0.7580   30.888   0.8129 2.182528 1.111519 
1 1 1    6    7   33 o   28.356   0.5372  807.689   30.458  787.182   42.933  828.468   43.216   27.993   0.7669   28.720   0.7524 -0.7271442 1.074301 
1 1 1    6    7   34 o   12.992   0.5987  169.680   15.536  182.842   22.442  157.566   21.530   13.477   0.8326   12.508   0.8607 0.9690018 1.197486 
1 1 1    6    7   35 o   18.487   0.5387  343.819   19.901  326.602   27.972  361.469   28.321   18.016   0.7763   18.957   0.7470 -0.9416504 1.077313 
1 1 1    6    7   36 o   16.659   0.5575  279.549   18.564  286.083   26.060  272.816   26.452   16.859   0.7729   16.459   0.8036 0.3998928 1.114952 
1 1 1    6    7   37 o   10.235   0.8483  103.192   16.651  117.996   28.591   95.594   20.482   10.754   1.3293   9.7153   1.0541 1.038577 1.696551 
1 1 1    6    7   38 o   14.548   0.7612  217.544   20.437  207.068   36.318  222.399   24.723   14.247   1.2746   14.849   0.8325 -0.6024456 1.522380 
1 1 1    6    7   39 o   24.753   0.6765  620.731   31.219  618.773   55.154  621.654   37.869   24.669   1.1179   24.836   0.7624 -0.1670532 1.353074 
1 1 1    6    7   40 o   15.253   0.6909  225.137   20.148  273.516   35.172  201.508   24.580   16.393   1.0728   14.113   0.8708 2.280172 1.381746 
1 1 1    6    7   41 o   21.887   0.7762  488.579   33.942  483.322   46.826  494.400   49.270   21.772   1.0754   22.002   1.1197 -0.2303009 1.552433 
1 1 1    6    7   42 o   16.532   0.7248  278.864   22.450  278.818   27.357  278.961   39.287   16.588   0.8246   16.475   1.1923 0.1129570 1.449665 
1 1 1    6    7   43 o   3.0303   1.3583  -6.3550   17.023  -6.3550   17.023   0.0000   0.0000   3.0303   1.3583  ?   ?       ?      ? 
1 1 1    6    7   44 o   10.780   0.8643  122.818   17.149  126.089   20.764  115.800   30.417   11.097   0.9356   10.463   1.4536 0.6339464 1.728634 
1 1 1    6    7   45 o   7.5463   1.1194   63.169   15.827   64.551   19.475   60.482   27.159   7.8426   1.2416   7.2500   1.8630 0.5926328 2.238827 
1 1 1    6    7   46 o   10.421   0.7138  113.997   14.571   88.435   20.599  139.600   20.615   9.1941   1.1202   11.649   0.8849 -2.454555 1.427551 
1 1 1    6    7   47 f   5.4709   1.0725   33.756   12.462   44.047   17.893   24.062   17.366   6.2399   1.4597   4.7018   1.5717 1.538105 2.145015 
1 1 1    6    7   48 o   4.1114   1.0188   16.024   11.370   2.6006   16.481   28.214   15.706   3.2763   1.4050   4.9465   1.4757 -1.670222 2.037544 
1 1 1    6    7   49 o   10.115   0.6987  109.045   13.941  130.974   19.978   88.234   19.462   11.164   0.8948   9.0669   1.0732 2.096641 1.397316 
1 1 1    6    7   50 o   5.5904   1.0408   38.060   11.945   31.284   17.350   44.166   16.471   5.0601   1.5598   6.1207   1.3786 -1.060647 2.081689 
1 1 1    6    7   51 o   5.1356   1.0630   32.963   11.764   38.821   16.667   27.146   16.608   5.5971   1.4700   4.6741   1.5359 0.9229169 2.126032 
1 1 1    6    8    0 o   47.783   0.6420  2289.41   61.345  2254.73   86.747  2324.10   86.763   47.420   0.9147   48.146   0.9010 -0.7258263 1.283928 
1 1 1    6    8    1 o   13.752   0.4405  189.363   12.116  187.771   17.157  190.946   17.111   13.694   0.6264   13.810   0.6195 -0.1154919 0.8810593 
1 1 1    6    8    2 o   31.304   0.5206  981.759   32.592  991.634   46.236  972.006   45.950   31.461   0.7348   31.148   0.7376 0.3131466 1.041160 
1 1 1    6    8    3 o   55.130   0.7131  3050.56   78.629  3066.36  111.258  3034.80  111.138   55.273   1.0064   54.987   1.0106 0.2859879 1.426248 
1 1 1    6    8    4 o   71.012   0.8637  5072.11  122.635  4946.55  173.512  5197.43  173.352   70.129   1.2371   71.895   1.2056 -1.766808 1.727384 
1 1 1    6    8    5 o   23.483   0.4846  552.448   22.761  556.022   32.273  548.911   32.105   23.559   0.6850   23.408   0.6858 0.1511803 0.9692640 
1 1 1    6    8    6 o   65.763   0.8166  4347.84  107.366  4207.58  151.925  4487.78  151.752   64.698   1.1741   66.829   1.1354 -2.130730 1.633281 
1 1 1    6    8    7 o   9.0880   0.4890   82.873   8.8652   89.695   12.535   76.044   12.540   9.4635   0.6623   8.7125   0.7196 0.7510328 0.9780057 
1 1 1    6    8    8 o   33.662   0.5489  1135.43   36.956  1144.92   52.225  1125.92   52.301   33.803   0.7725   33.520   0.7801 0.2823448 1.097896 
1 1 1    6    8    9 o   22.981   0.4871  528.998   22.386  525.049   31.653  532.951   31.663   22.895   0.6913   23.067   0.6863 -0.1719055 0.9741092 
1 1 1    6    8   10 o   35.297   0.5611  1249.07   39.573  1183.01   55.941  1315.24   55.987   34.361   0.8140   36.234   0.7726 -1.873138 1.122290 
1 1 1    6    8   11 o   96.713   1.1170  9409.70  216.042  9327.55  305.546  9491.84  305.514   96.289   1.5866   97.138   1.5726 -0.8494263 2.233904 
1 1 1    6    8   12 o   53.751   0.7068  2894.91   75.984  2871.31  107.496  2918.48  107.420   53.531   1.0040   53.970   0.9952 -0.4389229 1.413679 
1 1 1    6    8   13 o   79.185   0.9416  6290.17  149.118  6210.04  210.896  6370.28  210.874   78.679   1.3402   79.691   1.3231 -1.011810 1.883269 
1 1 1    6    8   14 o   70.934   0.8631  5044.92  122.408  5191.27  173.148  4898.71  173.073   71.965   1.2030   69.902   1.2380 2.062119 1.726205 
1 1 1    6    8   15 o   91.951   1.2962  8431.39  225.361  8298.63  275.806  8698.08  390.914   90.942   1.5164   92.959   2.1026 -2.017334 2.592370 
1 1 1    6    8   16 o   40.455   0.7413  1645.73   56.326  1658.34   68.857  1620.23   97.923   40.701   0.8459   40.208   1.2177 0.4931412 1.482676 
1 1 1    6    8   17 f   8.6096   0.8196   81.557   12.146   91.600   14.779   60.663   21.316   9.5668   0.7724   7.6525   1.4458 1.914294 1.639162 
1 1 1    6    8   18 o   61.974   0.9579  3849.26  111.715  3845.45  136.545  3856.97  194.288   61.956   1.1020   61.992   1.5671 -0.3573990E-01 1.915715 
1 1 1    6    8   19 o   61.216   0.9615  3801.16  110.436  3635.63  190.871  3884.46  135.401   60.168   1.5861   62.263   1.0873 -2.094902 1.923053 
1 1 1    6    8   20 o   46.964   0.9214  2208.87   86.542   0.0000   0.0000  2208.87   86.542  ?   ?    46.964   0.9214      ?      ? 
1 1 1    6    8   21 o   32.536   0.7857  1059.81   51.128   0.0000   0.0000  1059.81   51.128  ?   ?    32.536   0.7857      ?      ? 
1 1 1    6    8   22 o   81.158   1.1691  6573.89  179.518  6784.68  310.991  6468.56  219.843   82.051   1.8951   80.265   1.3695 1.786270 2.338148 
1 1 1    6    8   23 o   32.151   0.7014  1072.84   41.739  1142.63   51.204  934.642   72.057   33.780   0.7579   30.522   1.1804 3.258064 1.402787 
1 1 1    6    8   24 o   49.641   0.7754  2468.03   76.988  2468.03   76.988   0.0000   0.0000   49.641   0.7754  ?   ?       ?      ? 
1 1 1    6    8   25 o   40.696   0.6972  1658.67   56.749  1658.67   56.749   0.0000   0.0000   40.696   0.6972  ?   ?       ?      ? 
1 1 1    6    8   26 o   7.5497   0.9544   64.945   12.492   74.677   15.106   43.886   22.221   8.6285   0.8753   6.4708   1.6963 2.157736 1.908825 
1 1 1    6    8   27 o   24.450   0.6262  620.804   26.244  642.113   30.437  559.037   51.819   25.319   0.6011   23.580   1.0988 1.739519 1.252453 
1 1 1    6    8   28 o   22.686   0.6093  511.393   23.784  506.338   27.316  527.239   48.363   22.479   0.6076   22.892   1.0563 -0.4126377 1.218595 
1 1 1    6    8   29 o   17.810   0.6414  323.415   19.483  327.778   22.417  309.947   39.391   18.083   0.6198   17.536   1.1231 0.5465946 1.282810 
1 1 1    6    8   30 o   18.889   0.6761  387.798   20.889  413.038   23.984  308.490   42.515   20.300   0.5908   17.478   1.2163 2.821884 1.352132 
1 1 1    6    8   31 o   29.736   0.6760  891.347   37.617  893.812   45.787  886.230   65.982   29.834   0.7674   29.638   1.1131 0.1954174 1.351991 
1 1 1    6    8   32 o   28.764   0.6879  851.460   36.656  882.980   44.644  786.242   64.217   29.644   0.7530   27.885   1.1515 1.759613 1.375829 
1 1 1    6    8   33 o   17.108   0.5464  294.780   18.643  271.975   26.536  317.010   26.198   16.449   0.8066   17.767   0.7373 -1.317226 1.092785 
1 1 1    6    8   34 o   27.935   0.5388  785.050   30.097  802.439   42.574  767.679   42.553   28.247   0.7536   27.624   0.7702 0.6220760 1.077564 
1 1 1    6    8   35 o   8.1041   0.8605   68.924   13.190   50.339   18.658   87.488   18.648   6.9045   1.3991   9.3037   1.0022 -2.399169 1.721001 
1 1 1    6    8   36 o   9.6211   0.7096   93.890   13.558   80.539   19.037  107.631   19.313   8.9179   1.0674   10.324   0.9353 -1.406438 1.419180 
1 1 1    6    8   37 o   7.7379   1.0535   60.743   15.047   68.027   26.637   57.329   18.235   7.9683   1.7217   7.5074   1.2144 0.4608841 2.106941 
1 1 1    6    8   38 o   17.284   0.7078  311.790   22.571  277.761   39.388  328.428   27.541   16.514   1.1925   18.054   0.7627 -1.540232 1.415593 
1 1 1    6    8   39 o   8.9965   1.1239   82.356   20.222   0.0000   0.0000   82.356   20.222  ?   ?    8.9965   1.1239      ?      ? 
1 1 1    6    8   40 f   12.466   0.7782  156.923   18.388  162.924   31.746  153.893   22.557   12.608   1.2590   12.324   0.9151 0.2835207 1.556431 
1 1 1    6    8   41 o   14.711   0.8527  221.526   25.045  204.236   34.675  240.385   36.214   14.105   1.2292   15.317   1.1822 -1.212307 1.705406 
1 1 1    6    8   42 o   12.281   0.7828  154.603   18.029  154.441   21.989  154.935   31.488   12.325   0.8921   12.237   1.2866 0.8816910E-01 1.565604 
1 1 1    6    8   43 o   5.5610   1.2199   33.560   14.661   34.920   18.189   31.037   24.771   5.6487   1.5590   5.4733   1.8769 0.1753340 2.439898 
1 1 1    6    8   44 o   14.041   0.7229  201.569   19.409  197.817   24.063  208.555   32.834   13.914   0.8647   14.167   1.1588 -0.2531815 1.445854 
1 1 1    6    8   45 o   4.8170   1.1913   23.982   14.103   27.495   17.606   17.692   23.558   5.0252   1.5749   4.6088   1.7877 0.4164352 2.382507 
1 1 1    6    8   46 o   8.9101   0.7601   82.862   13.530   88.546   19.384   77.462   18.893   9.2161   1.0516   8.6042   1.0979 0.6118565 1.520297 
1 1 1    6    8   47 o   9.2558   0.7446   90.088   13.777   86.123   19.251   94.250   19.725   9.0421   1.0645   9.4694   1.0415 -0.4272842 1.489265 
1 1 1    6    8   48 o   5.1736   1.0546   30.907   12.115   18.853   17.212   42.742   17.055   4.2605   1.5542   6.0866   1.4260 -1.826111 2.109262 
1 1 1    6    8   49 o   4.6411   1.0754   24.853   11.826   31.538   16.433   17.671   17.033   5.1519   1.5023   4.1303   1.5391 1.021649 2.150793 
1 1 1    6    8   50 o   7.0545   0.9252   58.443   12.491   79.148   17.746   38.115   17.584   8.5385   1.0392   5.5705   1.5310 2.967906 1.850341 
1 1 1    6    9    0 o   42.625   0.5963  1821.98   50.826  1794.98   71.934  1848.89   71.823   42.309   0.8501   42.941   0.8363 -0.6325111 1.192511 
1 1 1    6    9    1 o   36.132   0.5487  1308.65   39.651  1292.41   56.106  1324.86   56.045   35.908   0.7812   36.357   0.7708 -0.4490662 1.097461 
1 1 1    6    9    2 o   13.369   0.4484  179.138   11.979  171.141   16.993  187.038   16.890   13.071   0.6500   13.666   0.6179 -0.5946865 0.8968719 
1 1 1    6    9    3 o   43.717   0.6137  1916.85   53.654  1895.99   76.046  1937.53   75.711   43.479   0.8745   43.955   0.8612 -0.4755936 1.227391 
1 1 1    6    9    4 o   17.402   0.4585  303.758   15.922  327.017   22.508  280.465   22.525   18.071   0.6228   16.733   0.6731 1.337576 0.9170026 
1 1 1    6    9    5 o   30.230   0.5228  916.313   31.578  874.603   44.795  957.514   44.521   29.544   0.7581   30.916   0.7200 -1.371704 1.045554 
1 1 1    6    9    6 o   43.409   0.6194  1889.62   53.763  1850.67   76.215  1928.20   75.850   42.962   0.8870   43.856   0.8648 -0.8936234 1.238780 
1 1 1    6    9    7 o   78.019   0.9338  6124.28  145.670  5953.96  206.074  6294.38  205.944   76.928   1.3394   79.110   1.3016 -2.181931 1.867675 
1 1 1    6    9    8 o   38.577   0.5832  1491.74   44.988  1457.30   63.616  1526.20   63.630   38.131   0.8342   39.024   0.8153 -0.8929596 1.166419 
1 1 1    6    9    9 o   50.331   0.6778  2540.00   68.220  2485.31   96.460  2594.73   96.494   49.787   0.9687   50.874   0.9484 -1.087002 1.355656 
1 1 1    6    9   10 o   53.763   0.7070  2897.63   76.002  2819.14  107.497  2976.09  107.469   53.033   1.0135   54.493   0.9861 -1.459724 1.414047 
1 1 1    6    9   11 o   8.5062   0.5321   72.438   9.0388   77.754   12.896   67.305   12.673   8.8132   0.7316   8.1992   0.7728 0.6140146 1.064187 
1 1 1    6    9   12 o   22.242   0.4922  496.376   21.812  445.770   30.829  547.097   30.865   21.103   0.7304   23.381   0.6600 -2.277773 0.9844700 
1 1 1    6    9   13 o   15.468   0.4830  239.672   14.918  255.347   21.111  224.036   21.084   15.974   0.6608   14.962   0.7046 1.012140 0.9659718 
1 1 1    6    9   14 o   71.763   0.8713  5163.60  124.984  4956.93  176.717  5370.44  176.792   70.323   1.2565   73.204   1.2075 -2.881035 1.742662 
1 1 1    6    9   15 o   56.879   0.8975  3229.34   96.299  3202.41  117.768  3283.69  167.287   56.545   1.0414   57.213   1.4620 -0.6687737 1.794929 
1 1 1    6    9   16 o   65.693   1.0068  4344.98  124.280  4377.86  152.002  4278.70  215.853   66.103   1.1497   65.284   1.6532 0.8187332 2.013684 
1 1 1    6    9   17 o   75.194   1.1118  5680.55  157.299  5693.27  192.398  5654.92  273.173   75.366   1.2764   75.021   1.8206 0.3445053 2.223503 
1 1 1    6    9   18 o   59.849   0.9486  3634.38  106.437  3470.15  184.166  3716.74  130.425   58.790   1.5663   60.908   1.0707 -2.118176 1.897286 
1 1 1    6    9   19 f   9.4642   0.7035   87.038   12.794   99.245   21.876   80.692   15.772   9.9517   1.0991   8.9768   0.8785 0.9748583 1.407039 
1 1 1    6    9   20 f   96.050   1.5732  9265.39  302.212   0.0000   0.0000  9265.39  302.212  ?   ?    96.050   1.5732      ?      ? 
1 1 1    6    9   21 o   22.291   0.6406  507.254   26.893  468.654   45.705  527.695   33.260   21.623   1.0569   22.959   0.7243 -1.335817 1.281248 
1 1 1    6    9   22 o   65.936   1.0157  4402.83  125.785  4263.71  217.650  4472.60  154.132   65.095   1.6718   66.778   1.1541 -1.683846 2.031439 
1 1 1    6    9   23 o   14.044   0.8412  197.579   23.627  197.579   23.627   0.0000   0.0000   14.044   0.8412  ?   ?       ?      ? 
1 1 1    6    9   24 o   20.814   0.6009  433.660   25.015  433.660   25.015   0.0000   0.0000   20.814   0.6009  ?   ?       ?      ? 
1 1 1    6    9   25 o   19.249   0.6153  371.044   23.686  371.044   23.686   0.0000   0.0000   19.249   0.6153  ?   ?       ?      ? 
1 1 1    6    9   26 o   20.162   0.6246  425.322   21.741  444.374   25.377  372.762   42.151   21.064   0.6024   19.259   1.0943 1.805208 1.249143 
1 1 1    6    9   27 o   14.031   0.6801  211.206   16.309  225.931   19.090  171.423   31.379   15.016   0.6357   13.046   1.2026 1.969829 1.360293 
1 1 1    6    9   28 o   8.1192   0.8559   60.661   12.372   54.562   14.223   79.628   25.082   7.3666   0.9654   8.8718   1.4136 -1.505234 1.711777 
1 1 1    6    9   29 o   30.984   0.6462  971.198   34.179  976.721   39.264  953.919   69.447   31.212   0.6290   30.756   1.1290 0.4558964 1.292409 
1 1 1    6    9   30 o   31.187   0.6294  960.945   33.844  945.079   38.848  1010.91   68.938   30.702   0.6327   31.671   1.0883 -0.9697495 1.258860 
1 1 1    6    9   31 o   32.157   0.6416  1031.17   35.395  1022.24   40.612  1059.39   72.190   31.922   0.6361   32.391   1.1143 -0.4693279 1.283114 
1 1 1    6    9   32 o   14.115   0.7067  197.132   18.976  189.254   23.256  212.827   32.826   13.717   0.8477   14.514   1.1309 -0.7965727 1.413313 
1 1 1    6    9   33 o   16.925   0.5476  287.956   18.505  310.714   26.459  266.167   25.890   17.582   0.7524   16.268   0.7957 1.313990 1.095108 
1 1 1    6    9   34 o   31.143   0.5506  975.860   34.287  954.669   48.350  997.297   48.630   30.801   0.7849   31.484   0.7723 -0.6832981 1.101122 
1 1 1    6    9   35 o   10.915   0.6596  120.258   14.397  117.240   20.296  123.316   20.425   10.776   0.9417   11.053   0.9239 -0.2776814 1.319287 
1 1 1    6    9   36 o   20.656   0.6784  437.558   25.875  413.871   45.886  448.602   31.332   20.197   1.1360   21.114   0.7420 -0.9177761 1.356814 
1 1 1    6    9   37 o   5.3888   1.1803   31.097   14.385   16.202   24.978   38.488   17.595   4.7678   1.8432   6.0099   1.4749 -1.242115 2.360647 
1 1 1    6    9   38 o   11.962   0.8414  153.864   18.321  124.428   31.719  168.602   22.444   11.004   1.4412   12.920   0.8686 -1.916021 1.682736 
1 1 1    6    9   39 o   21.983   0.6752  501.920   27.796  453.300   47.358  527.470   34.331   21.095   1.1225   22.871   0.7505 -1.776752 1.350307 
1 1 1    6    9   40 o   7.3762   1.1137   67.415   15.662   30.022   27.373   85.616   19.097   5.5795   1.9692   9.1729   1.0410 -3.593409 2.227389 
1 1 1    6    9   41 o   10.717   1.0723  125.810   21.311  157.501   29.088   89.093   31.310   12.395   1.1734   9.0395   1.7951 3.355318 2.144624 
1 1 1    6    9   42 f   7.2672   1.1539   62.029   15.953   71.822   19.389   41.507   28.067   8.3490   1.1612   6.1853   1.9944 2.163698 2.307761 
1 1 1    6    9   43 o   16.551   0.7048  275.305   22.104  263.867   26.982  298.646   38.543   16.099   0.8380   17.003   1.1334 -0.9036789 1.409548 
1 1 1    6    9   44 o   7.5638   1.0801   66.765   15.083   76.095   18.648   49.115   25.649   8.5686   1.0882   6.5591   1.8662 2.009588 2.160246 
1 1 1    6    9   45 o   5.2627   0.9517   29.073   14.185   57.239   17.763 -20.5065   23.567   7.3842   1.2028   3.1412   1.4751 4.242968 1.903325 
1 1 1    6    9   46 o   6.1874   1.1457   45.606   14.365   51.910   17.947   34.368   23.962   6.8549   1.3571   5.5200   1.8462 1.334929 2.291346 
1 1 1    6    9   47 o   3.7559   1.0378   10.398   11.713   2.0846   16.809   18.244   16.331   3.2947   1.4160   4.2171   1.5175 -0.9223943 2.075567 
1 1 1    6    9   48 o   4.8771   0.8996   23.910   11.306   51.509   16.034  -3.3770   15.944   6.8029   1.2235   2.9512   1.3193 3.851752 1.799276 
1 1 1    6    9   49 o   4.2323   1.0667   19.831   11.393   21.185   16.190   18.503   16.036   4.3298   1.5155   4.1349   1.5014 0.1948905 2.133311 
1 1 1    6    9   50 o   4.6308   1.0336   24.288   11.895   40.403   16.980   8.7563   16.670   5.7524   1.4703   3.5091   1.4532 2.243248 2.067273 
1 1 1    6   10    0 o   31.051   0.5064  966.036   31.443  953.910   44.646  977.971   44.292   30.857   0.7234   31.245   0.7088 -0.3878956 1.012794 
1 1 1    6   10    1 o   45.467   0.6247  2073.11   56.796  2035.65   80.406  2110.41   80.238   45.055   0.8923   45.878   0.8745 -0.8224297 1.249370 
1 1 1    6   10    2 o   40.617   0.5865  1653.62   47.646  1670.89   67.589  1636.57   67.176   40.828   0.8277   40.407   0.8313 0.4219208 1.173075 
1 1 1    6   10    3 o   41.078   0.5924  1692.13   48.647  1636.33   68.978  1747.35   68.619   40.402   0.8536   41.754   0.8217 -1.351810 1.184875 
1 1 1    6   10    4 o   15.908   0.4579  253.731   14.548  241.742   20.739  265.347   20.414   15.536   0.6674   16.279   0.6270 -0.7422867 0.9157605 
1 1 1    6   10    5 o   52.654   0.6961  2782.69   73.268  2692.14  103.834  2872.49  103.400   51.797   1.0023   53.511   0.9662 -1.713356 1.392157 
1 1 1    6   10    6 o   46.677   0.6451  2184.69   60.224  2217.19   85.426  2152.57   84.915   47.023   0.9083   46.331   0.9164 0.6914711 1.290298 
1 1 1    6   10    7 o   57.744   0.7425  3346.62   85.707  3228.14  121.378  3464.44  121.038   56.720   1.0700   58.767   1.0298 -2.046669 1.485041 
1 1 1    6   10    8 o   45.389   0.6360  2064.34   57.738  2063.09   81.706  2065.59   81.600   45.375   0.9003   45.403   0.8986 -0.2760315E-01 1.272056 
1 1 1    6   10    9 o   56.055   0.7263  3149.20   81.426  3161.61  115.183  3136.80  115.126   56.166   1.0254   55.944   1.0289 0.2211609 1.452624 
1 1 1    6   10   10 o   55.341   0.7198  3068.67   79.667  3038.33  112.732  3098.93  112.600   55.067   1.0236   55.615   1.0123 -0.5476723 1.439613 
1 1 1    6   10   11 o   43.442   0.6213  1891.24   53.920  1788.71   76.284  1993.62   76.225   42.263   0.9025   44.622   0.8541 -2.358505 1.242587 
1 1 1    6   10   12 o   27.527   0.5137  758.394   28.280  768.456   40.018  748.356   39.971   27.709   0.7221   27.344   0.7309 0.3650742 1.027440 
1 1 1    6   10   13 o   27.876   0.5160  777.840   28.757  799.414   40.651  756.229   40.686   28.263   0.7192   27.488   0.7400 0.7746162 1.031918 
1 1 1    6   10   14 o   37.142   0.5742  1380.88   42.651  1383.65   60.331  1378.10   60.306   37.179   0.8113   37.105   0.8126 0.7479477E-01 1.148334 
1 1 1    6   10   15 o   20.988   0.5888  428.825   23.547  403.431   28.795  480.086   40.912   20.078   0.7171   21.897   0.9342 -1.818947 1.177670 
1 1 1    6   10   16 o   28.547   0.6580  830.821   34.991  858.743   42.755  774.186   60.891   29.293   0.7298   27.801   1.0951 1.492683 1.316026 
1 1 1    6   10   17 o   54.253   0.8789  2959.89   89.571  2977.73  109.473  2923.76  155.794   54.524   1.0039   53.981   1.4430 0.5430412 1.757883 
1 1 1    6   10   18 o   51.598   0.8526  2687.14   82.707  2615.72  143.061  2723.00  101.364   51.057   1.4010   52.139   0.9720 -1.082687 1.705192 
1 1 1    6   10   19 o   54.120   0.8721  2947.54   88.905  2904.16  153.678  2969.36  108.995   53.796   1.4283   54.445   1.0010 -0.6491089 1.744167 
1 1 1    6   10   20 o   39.425   0.8446  1556.54   66.597   0.0000   0.0000  1556.54   66.597  ?   ?    39.425   0.8446      ?      ? 
1 1 1    6   10   21 o   54.915   0.8928  3053.67   92.071  2945.14  159.216  3108.20  112.854   54.141   1.4704   55.689   1.0133 -1.547424 1.785690 
1 1 1    6   10   22 o   31.224   0.7084  1018.69   40.597  1092.77   49.592  868.188   70.684   33.034   0.7506   29.413   1.2016 3.621054 1.416741 
1 1 1    6   10   23 o   34.083   0.6481  1162.94   44.176  1162.94   44.176   0.0000   0.0000   34.083   0.6481  ?   ?       ?      ? 
1 1 1    6   10   24 f   82.176   1.1218  6781.24  184.365  6781.24  184.365   0.0000   0.0000   82.176   1.1218  ?   ?       ?      ? 
1 1 1    6   10   25 o   19.315   0.6139  373.625   23.714  373.625   23.714   0.0000   0.0000   19.315   0.6139  ?   ?       ?      ? 
1 1 1    6   10   26 o   12.324   0.6549  149.607   14.736  145.621   17.454  159.498   27.497   12.053   0.7241   12.595   1.0916 -0.5421629 1.309881 
1 1 1    6   10   27 o   26.666   0.6190  725.053   28.491  736.222   32.983  692.217   56.552   27.106   0.6084   26.226   1.0782 0.8794746 1.237971 
1 1 1    6   10   28 o   27.092   0.6186  733.000   28.801  728.768   33.090  746.221   58.489   26.964   0.6136   27.219   1.0744 -0.2551765 1.237285 
1 1 1    6   10   29 o   18.086   0.5974  315.600   18.764  303.155   21.505  355.291   38.405   17.389   0.6184   18.784   1.0223 -1.394457 1.194772 
1 1 1    6   10   30 o   21.035   0.6395  438.187   25.358  425.180   30.843  465.325   44.550   20.579   0.7494   21.490   1.0365 -0.9110413 1.279021 
1 1 1    6   10   31 f   10.008   0.8122   96.566   15.583   86.020   19.065  117.792   27.047   9.2334   1.0324   10.782   1.2543 -1.548750 1.624488 
1 1 1    6   10   32 o   23.774   0.6396  559.211   28.663  541.026   34.840  597.300   50.423   23.209   0.7506   24.338   1.0359 -1.129187 1.279209 
1 1 1    6   10   33 o   29.916   0.5462  900.449   32.636  839.418   45.818  963.303   46.497   28.882   0.7932   30.950   0.7512 -2.067926 1.092429 
1 1 1    6   10   34 o   12.843   0.6078  166.262   15.606  163.973   22.257  168.475   21.888   12.754   0.8725   12.931   0.8463 -0.1769142 1.215564 
1 1 1    6   10   35 o   13.826   0.5857  192.629   16.194  196.067   22.916  189.199   22.888   13.950   0.8213   13.702   0.8352 0.2482214 1.171372 
1 1 1    6   10   36 o   9.8499   0.8703   97.293   16.168  103.018   28.325   94.526   19.691   10.035   1.4113   9.6647   1.0187 0.3703499 1.740584 
1 1 1    6   10   37 o   13.342   0.7620  184.829   18.729  169.358   33.035  192.157   22.736   12.881   1.2823   13.803   0.8236 -0.9221525 1.524007 
1 1 1    6   10   38 o   22.168   0.6688  498.374   27.833  494.187   48.461  500.434   34.000   22.052   1.0988   22.283   0.7629 -0.2314034 1.337670 
1 1 1    6   10   39 o   13.451   0.7337  179.002   18.737  199.639   32.753  168.963   22.845   13.981   1.1713   12.921   0.8840 1.060909 1.467479 
1 1 1    6   10   40 o   21.188   0.6570  452.318   26.477  465.783   45.303  445.333   32.630   21.379   1.0595   20.996   0.7771 0.3837414 1.313916 
1 1 1    6   10   41 o   16.169   0.5716  264.593   18.478  256.636   25.803  272.968   26.472   15.919   0.8105   16.419   0.8062 -0.4998150 1.143144 
1 1 1    6   10   42 o   8.7099   1.1118   91.919   16.798  108.770   20.463   57.110   29.411   10.309   0.9925   7.1107   1.9898 3.198290 2.223561 
1 1 1    6   10   43 o   6.3464   1.1386   48.281   15.385   61.099   18.767   22.006   26.869   7.6630   1.2245   5.0299   1.9200 2.633108 2.277238 
1 1 1    6   10   44 o   4.3463   1.1916   15.014   14.295   14.265   17.759   16.391   24.094   4.1160   1.5634   4.5766   1.7986 -0.4606309 2.383105 
1 1 1    6   10   45 o   7.9006   1.0525   67.926   15.389   66.872   18.894   70.003   26.527   7.9776   1.1842   7.8236   1.7403 0.1539540 2.104939 
1 1 1    6   10   46 o   5.1476   1.2009   28.556   13.978   24.849   17.596   34.896   23.011   4.7709   1.5816   5.5242   1.8076 -0.7533040 2.401866 
1 1 1    6   10   47 o   8.6580   0.7671   80.243   13.206   87.053   18.355   72.936   19.013   9.0755   1.0112   8.2404   1.1537 0.8350487 1.534134 
1 1 1    6   10   48 o   12.884   0.6141  173.712   15.814  166.135   22.233  181.471   22.498   12.590   0.8830   13.178   0.8536 -0.5880947 1.228153 
1 1 1    6   10   49 o   4.7208   0.9267   23.584   11.605  -3.8281   16.879   48.155   15.981   2.9710   1.3403   6.4706   1.2802 -3.499574 1.853487 
1 1 1    6   10   50 o   3.7111   0.9414   8.5199   11.085   29.877   15.467 -14.0386   15.896   4.9241   1.4634   2.4981   1.1847 2.425956 1.882809 
1 1 1    6   11    0 f   46.852   0.6327  2202.09   59.262  2131.49   84.043  2271.90   83.577   46.103   0.9115   47.602   0.8779 -1.499130 1.265482 
1 1 1    6   11    1 o   14.580   0.4436  214.221   12.832  184.671   18.265  243.020   18.031   13.579   0.6726   15.580   0.5787 -2.001331 0.8872368 
1 1 1    6   11    2 o   39.443   0.5789  1560.84   45.617  1485.92   64.813  1634.38   64.215   38.502   0.8417   40.384   0.7951 -1.882729 1.157827 
1 1 1    6   11    3 o   42.349   0.6045  1797.72   51.200  1816.67   72.646  1779.01   72.172   42.571   0.8532   42.127   0.8566 0.4439964 1.209020 
1 1 1    6   11    4 o   21.373   0.4723  458.198   20.156  431.642   28.716  483.987   28.298   20.761   0.6916   21.986   0.6435 -1.224985 0.9446958 
1 1 1    6   11    5 o   38.085   0.5765  1453.35   43.906  1437.63   62.378  1468.79   61.812   37.880   0.8234   38.290   0.8072 -0.4096756 1.153001 
1 1 1    6   11    6 o   42.471   0.6113  1807.42   51.915  1776.27   73.687  1838.11   73.153   42.106   0.8750   42.835   0.8539 -0.7285767 1.222605 
1 1 1    6   11    7 o   14.186   0.4714  202.040   13.314  180.258   18.843  223.762   18.816   13.419   0.7021   14.952   0.6292 -1.533426 0.9427763 
1 1 1    6   11    8 o   5.8911   0.6046   34.778   7.1181   35.937   10.002   33.589   10.132   5.9908   0.8348   5.7913   0.8748 0.1994534 1.209169 
1 1 1    6   11    9 o   60.691   0.7683  3692.10   93.221  3573.46  131.885  3810.56  131.784   59.714   1.1043   61.667   1.0685 -1.953495 1.536622 
1 1 1    6   11   10 o   40.859   0.6005  1672.03   49.044  1733.15   69.395  1611.03   69.323   41.606   0.8339   40.112   0.8641 1.494324 1.200902 
1 1 1    6   11   11 o   23.956   0.4953  574.349   23.727  584.058   33.570  564.656   33.541   24.158   0.6948   23.753   0.7060 0.4049244 0.9905581 
1 1 1    6   11   12 o   27.712   0.5150  768.838   28.526  797.276   40.325  740.354   40.359   28.225   0.7143   27.198   0.7419 1.027054 1.029927 
1 1 1    6   11   13 o   30.964   0.5345  959.563   33.102  955.661   46.834  963.458   46.792   30.901   0.7578   31.027   0.7541 -0.1259193 1.069070 
1 1 1    6   11   14 o   91.729   1.0667  8442.47  195.668  8263.72  276.698  8621.26  276.733   90.754   1.5244   92.703   1.4926 -1.948845 2.133468 
1 1 1    6   11   15 f   49.186   0.8234  2426.13   76.152  2430.48   93.065  2417.33  132.475   49.269   0.9445   49.103   1.3490 0.1658020 1.646726 
1 1 1    6   11   16 o   65.199   1.0016  4281.33  122.707  4313.95  150.087  4215.57  213.099   65.612   1.1437   64.787   1.6446 0.8248901 2.003229 
1 1 1    6   11   17 o   30.138   0.6539  906.345   37.117  899.853   45.327  919.560   64.669   29.983   0.7559   30.294   1.0673 -0.3115730 1.307892 
1 1 1    6   11   18 o   28.086   0.6537  804.108   34.378  748.902   59.223  832.166   42.220   27.338   1.0831   28.834   0.7321 -1.495501 1.307359 
1 1 1    6   11   19 o   60.153   0.9463  3657.43  106.968  3552.44  185.082  3710.08  131.077   59.464   1.5562   60.843   1.0772 -1.378563 1.892679 
1 1 1    6   11   20 o   88.859   1.4716  7933.13  261.524   0.0000   0.0000  7933.13  261.524  ?   ?    88.859   1.4716      ?      ? 
1 1 1    6   11   21 o   41.546   0.7712  1761.32   59.498  1816.50   72.469  1647.21  104.216   42.584   0.8509   40.507   1.2864 2.077095 1.542345 
1 1 1    6   11   22 o   63.645   0.9952  4110.71  118.356  4184.81  144.428  3959.21  206.516   64.586   1.1181   62.704   1.6468 1.882465 1.990469 
1 1 1    6   11   23 o   55.206   1.0132  3057.10  111.872  3057.10  111.872   0.0000   0.0000   55.206   1.0132  ?   ?       ?      ? 
1 1 1    6   11   24 o   43.345   0.7207  1882.58   62.474  1882.58   62.474   0.0000   0.0000   43.345   0.7207  ?   ?       ?      ? 
1 1 1    6   11   25 o   8.1206   0.9139   66.181   14.843   66.181   14.843   0.0000   0.0000   8.1206   0.9139  ?   ?       ?      ? 
1 1 1    6   11   26 o   9.6543   0.9863   93.671   19.044   93.671   19.044   0.0000   0.0000   9.6543   0.9863  ?   ?       ?      ? 
1 1 1    6   11   27 o   18.922   0.6270  358.879   22.671  356.881   28.138  362.576   38.276   18.860   0.7460   18.984   1.0081 -0.1240768 1.254082 
1 1 1    6   11   28 o   6.9251   1.0579   48.989   13.611   45.829   16.666   55.317   23.585   6.6199   1.3052   7.2304   1.6653 -0.6105189 2.115836 
1 1 1    6   11   29 o   15.870   0.7861  252.899   24.952  252.899   24.952   0.0000   0.0000   15.870   0.7861  ?   ?       ?      ? 
1 1 1    6   11   30 o   3.4743   1.0191  -5.3220   11.842 -16.1822   14.542   16.053   20.402   2.4346   1.1481   4.5140   1.6840 -2.079430 2.038126 
1 1 1    6   11   31 o   12.443   0.7219  150.328   17.159  137.850   20.969  175.618   29.853   11.703   0.8959   13.184   1.1322 -1.480936 1.443757 
1 1 1    6   11   32 o   27.443   0.6691  761.705   34.166  766.318   41.416  751.878   60.448   27.614   0.7499   27.272   1.1082 0.3415203 1.338115 
1 1 1    6   11   33 o   21.421   0.5279  461.966   22.588  482.517   31.730  440.851   32.162   21.908   0.7242   20.934   0.7682 0.9741917 1.055721 
1 1 1    6   11   34 o   12.958   0.5985  169.211   15.511  169.052   21.976  169.369   21.894   12.951   0.8484   12.964   0.8444 -0.1258755E-01 1.197026 
1 1 1    6   11   35 o   15.887   0.5669  254.314   17.999  266.000   25.500  242.713   25.409   16.253   0.7845   15.521   0.8185 0.7324934 1.133756 
1 1 1    6   11   36 o   4.6057   1.1886   18.279   13.659   16.026   24.179   19.336   16.554   4.7125   1.8158   4.4988   1.5344 0.2137017 2.377292 
1 1 1    6   11   37 o   24.620   0.6695  617.300   30.869  601.716   53.756  624.967   37.706   24.335   1.1045   24.905   0.7570 -0.5705471 1.339009 
1 1 1    6   11   38 o   11.495   0.9526  133.857   21.901   0.0000   0.0000  133.857   21.901  ?   ?    11.495   0.9526      ?      ? 
1 1 1    6   11   39 o   14.672   0.7157  214.153   20.017  233.992   34.548  204.127   24.559   15.141   1.1409   14.203   0.8646 0.9378538 1.431445 
1 1 1    6   11   40 o   14.594   0.7097  210.666   19.694  236.617   34.359  197.969   24.033   15.210   1.1295   13.978   0.8597 1.231930 1.419415 
1 1 1    6   11   41 o   9.0661   0.8181   85.770   14.491   65.391   20.531  105.999   20.455   7.9458   1.2919   10.186   1.0040 -2.240489 1.636194 
1 1 1    6   11   42 o   9.0920   1.0443   93.938   16.668  103.981   20.392   73.719   28.933   10.069   1.0126   8.1151   1.8267 1.953769 2.088639 
1 1 1    6   11   43 o   14.999   0.7741  240.630   21.027  253.070   25.340  213.132   37.676   15.759   0.8040   14.238   1.3231 1.521407 1.548180 
1 1 1    6   11   44 o   5.0816   1.6014   28.150   18.175   28.150   18.175   0.0000   0.0000   5.0816   1.6014  ?   ?       ?      ? 
1 1 1    6   11   45 o   6.1232   1.1374   45.767   14.322   54.327   17.441   28.046   25.096   7.0605   1.2824   5.1860   1.8790 1.874518 2.274859 
1 1 1    6   11   46 o   4.6484   1.1817   22.825   14.019   26.800   17.340   15.323   23.820   4.8911   1.5666   4.4057   1.7695 0.4853773 2.363375 
1 1 1    6   11   47 o   3.5841   0.9362   3.0888   11.147 -20.3016   15.757   26.518   15.770   2.3635   1.1366   4.8048   1.4881 -2.441330 1.872500 
1 1 1    6   11   48 o   3.4017   0.9802   6.2111   10.980  -2.7260   15.817   14.524   15.255   2.9491   1.3165   3.8542   1.4526 -0.9051270 1.960386 
1 1 1    6   11   49 o   4.1318   1.0376   17.994   11.325   8.4559   15.929   27.741   16.103   3.4687   1.4269   4.7950   1.5068 -1.326276 2.075182 
1 1 1    6   11   50 o   2.9331   1.3365  -4.5071   17.300  -4.5071   17.300   0.0000   0.0000   2.9331   1.3365  ?   ?       ?      ? 
1 1 1    6   12    0 o   35.586   0.5414  1268.29   38.530  1278.56   54.806  1258.25   54.180   35.729   0.7670   35.444   0.7643 0.2847252 1.082780 
1 1 1    6   12    1 f   43.751   0.6100  1918.04   53.377  1903.80   75.773  1932.07   75.202   43.589   0.8692   43.913   0.8563 -0.3236694 1.220099 
1 1 1    6   12    2 o   46.163   0.6320  2135.86   58.332  2095.36   82.892  2175.59   82.101   45.728   0.9064   46.598   0.8810 -0.8698387 1.263946 
1 1 1    6   12    3 o   40.643   0.5893  1655.26   47.877  1609.27   68.035  1700.37   67.386   40.082   0.8487   41.203   0.8177 -1.121407 1.178544 
1 1 1    6   12    4 o   78.583   0.9341  6200.67  146.759  6024.05  207.921  6376.04  207.179   77.463   1.3421   79.703   1.2997 -2.240639 1.868248 
1 1 1    6   12    5 o   53.256   0.6981  2841.45   74.347  2878.55  105.693  2805.11  104.601   53.600   0.9859   52.911   0.9885 0.6884270 1.396117 
1 1 1    6   12    6 o   41.670   0.6037  1739.01   50.307  1719.73   71.468  1757.94   70.826   41.441   0.8623   41.900   0.8452 -0.4589500 1.207423 
1 1 1    6   12    7 o   62.972   0.7869  3974.69   99.095  3913.15  140.547  4035.53  139.740   62.485   1.1246   63.458   1.1010 -0.9724617 1.573889 
1 1 1    6   12    8 o   68.949   0.8423  4765.56  116.158  4775.83  164.645  4755.40  163.900   69.023   1.1927   68.876   1.1898 0.1473923 1.684689 
1 1 1    6   12    9 o   8.2671   0.5319   68.665   8.7476   76.612   12.351   60.667   12.391   8.7493   0.7058   7.7849   0.7958 0.9644179 1.063742 
1 1 1    6   12   10 o   2.5499   0.7325   1.6451   6.0540  -2.7034   8.6597   5.8021   8.4669   2.2424   0.9890   2.8575   1.0809 -0.6151354 1.465065 
1 1 1    6   12   11 o   65.633   0.8156  4317.36  107.007  4476.19  151.408  4158.86  151.252   66.842   1.1326   64.424   1.1739 2.417351 1.631179 
1 1 1    6   12   12 o   64.448   0.8024  4161.62  103.418  4107.16  146.322  4215.98  146.188   64.026   1.1427   64.870   1.1268 -0.8444138 1.604785 
1 1 1    6   12   13 o   42.492   0.6141  1807.56   52.179  1840.61   73.866  1774.65   73.718   42.880   0.8613   42.104   0.8754 0.7761497 1.228103 
1 1 1    6   12   14 o   37.433   0.7286  1429.80   50.760  1478.99   61.995  1329.75   88.418   38.440   0.8064   36.427   1.2136 2.012608 1.457109 
1 1 1    6   12   15 o   18.601   0.5998  343.373   21.067  337.404   25.731  355.511   36.693   18.361   0.7007   18.840   0.9738 -0.4792385 1.199672 
1 1 1    6   12   16 o   13.842   0.6512  198.398   16.650  210.359   20.361  174.255   28.929   14.498   0.7022   13.187   1.0969 1.310790 1.302413 
1 1 1    6   12   17 o   59.072   0.9293  3515.45  103.191  3454.09  178.975  3546.01  126.297   58.654   1.5257   59.491   1.0615 -0.8365097 1.858618 
1 1 1    6   12   18 o   31.872   0.6800  1037.26   40.478  961.329   69.986  1075.43   49.619   30.968   1.1300   32.776   0.7569 -1.808241 1.360081 
1 1 1    6   12   19 f   64.427   0.9901  4173.44  120.153  4153.62  208.200  4183.34  147.126   64.266   1.6198   64.588   1.1390 -0.3218460 1.980164 
1 1 1    6   12   20 o   55.037   0.9022  3078.29   92.583  3148.37  112.901  2934.40  161.773   56.045   1.0072   54.030   1.4971 2.014370 1.804358 
1 1 1    6   12   21 o   40.020   0.7447  1615.43   55.667  1632.47   67.761  1580.06   97.630   40.367   0.8393   39.673   1.2304 0.6943550 1.489427 
1 1 1    6   12   22 o   4.3201   1.0840   14.791   12.164   6.3248   16.858   23.985   17.569   3.7043   1.4884   4.9358   1.5765 -1.231476 2.168067 
1 1 1    6   12   23 o   19.197   0.6491  377.729   23.446  395.048   29.022  345.183   39.785   19.856   0.7308   18.539   1.0730 1.316895 1.298242 
1 1 1    6   12   24 o   32.706   0.7809  1072.40   51.078  1072.40   51.078   0.0000   0.0000   32.706   0.7809  ?   ?       ?      ? 
1 1 1    6   12   25 o   5.6562   1.5036   33.480   17.301   33.480   17.301   0.0000   0.0000   5.6562   1.5036  ?   ?       ?      ? 
1 1 1    6   12   26 o   20.436   0.7370  418.935   30.123  418.935   30.123   0.0000   0.0000   20.436   0.7370  ?   ?       ?      ? 
1 1 1    6   12   27 o   18.580   0.6531  355.786   22.764  374.232   28.154  320.955   38.688   19.312   0.7289   17.848   1.0838 1.464279 1.306154 
1 1 1    6   12   28 o   40.395   0.7229  1678.57   49.657  1712.33   57.167  1574.82  100.224   41.315   0.6918   39.475   1.2695 1.840427 1.445759 
1 1 1    6   12   29 o   23.842   0.5920  555.670   24.430  540.756   28.027  602.832   49.839   23.223   0.6034   24.460   1.0188 -1.236872 1.184084 
1 1 1    6   12   30 o   18.043   0.5824  299.629   18.417  273.286   21.023  386.573   38.192   16.503   0.6369   19.583   0.9751 -3.079967 1.164711 
1 1 1    6   12   31 o   7.7241   0.9178   60.057   14.179   60.057   14.179   0.0000   0.0000   7.7241   0.9178  ?   ?       ?      ? 
1 1 1    6   12   32 o   14.032   0.6874  185.841   18.350  160.033   22.184  241.764   32.656   12.601   0.8802   15.462   1.0560 -2.860895 1.374732 
1 1 1    6   12   33 o   37.304   0.5860  1401.92   43.709  1420.07   61.487  1383.38   62.145   37.551   0.8187   37.057   0.8385 0.4946327 1.171918 
1 1 1    6   12   34 o   5.0403   1.0667   26.279   11.611   29.141   16.702   23.601   16.154   5.2672   1.5084   4.8135   1.5086 0.4537306 2.133348 
1 1 1    6   12   35 o   15.102   0.7247  231.817   20.291  228.123   36.092  233.523   24.536   14.979   1.2048   15.225   0.8058 -0.2456951 1.449414 
1 1 1    6   12   36 o   22.235   0.6560  496.277   27.461  509.892   47.978  489.644   33.489   22.421   1.0699   22.049   0.7594 0.3724728 1.312067 
1 1 1    6   12   37 o   23.439   0.6595  550.498   29.222  572.053   50.761  539.814   35.738   23.737   1.0693   23.142   0.7722 0.5949802 1.318919 
1 1 1    6   12   38 o   13.718   0.7358  190.708   19.089  193.193   32.918  189.450   23.431   13.749   1.1971   13.687   0.8560 0.6143284E-01 1.471676 
1 1 1    6   12   39 o   12.619   0.7553  163.296   18.145  158.853   30.535  165.721   22.560   12.448   1.2265   12.790   0.8819 -0.3421869 1.510638 
1 1 1    6   12   40 o   8.9230   0.9510   80.414   16.107   88.534   28.059   76.423   19.670   9.2092   1.5234   8.6367   1.1388 0.5724583 1.901994 
1 1 1    6   12   41 o   11.593   0.6699  137.435   15.493  126.775   21.941  148.036   21.880   11.134   0.9853   12.052   0.9078 -0.9176264 1.339707 
1 1 1    6   12   42 o   18.496   0.6906  346.478   23.685  339.556   28.466  362.051   42.695   18.282   0.7785   18.711   1.1409 -0.4284782 1.381240 
1 1 1    6   12   43 o   9.1976   0.9435   88.171   16.529   85.590   20.372   93.145   28.278   9.0741   1.1225   9.3211   1.5169 -0.2469702 1.887054 
1 1 1    6   12   44 o   14.343   0.7597  215.380   20.050  217.656   24.161  210.346   35.931   14.579   0.8286   14.108   1.2734 0.4708500 1.519318 
1 1 1    6   12   45 o   4.4878   1.1715   17.911   13.194   13.720   16.036   26.694   23.213   3.9414   1.4884   5.0342   1.8094 -1.092858 2.342930 
1 1 1    6   12   46 o   5.1019   1.1227   31.313   13.758   41.410   16.977   11.995   23.481   6.0122   1.4323   4.1915   1.7293 1.820760 2.245413 
1 1 1    6   12   47 o   10.951   0.9525  126.417   20.862  126.417   20.862   0.0000   0.0000   10.951   0.9525  ?   ?       ?      ? 
1 1 1    6   12   48 f   7.9035   1.1396   68.301   18.014   68.301   18.014   0.0000   0.0000   7.9035   1.1396  ?   ?       ?      ? 
1 1 1    6   12   49 o   8.5275   1.0815   79.867   18.445   79.867   18.445   0.0000   0.0000   8.5275   1.0815  ?   ?       ?      ? 
1 1 1    6   13    0 o   61.397   0.7582  3777.78   93.098  3852.43  132.094  3704.11  131.231   62.000   1.0653   60.793   1.0793 1.206959 1.516495 
1 1 1    6   13    1 o   38.079   0.5644  1451.98   42.975  1435.19   61.160  1468.36   60.399   37.860   0.8077   38.297   0.7886 -0.4361115 1.128815 
1 1 1    6   13    2 o   43.057   0.6044  1856.11   52.041  1902.63   74.050  1810.72   73.151   43.590   0.8494   42.523   0.8601 1.066582 1.208837 
1 1 1    6   13    3 o   46.935   0.6401  2205.90   60.085  2241.81   85.461  2170.80   84.493   47.313   0.9031   46.557   0.9074 0.7557106 1.280261 
1 1 1    6   13    4 o   34.711   0.5463  1206.42   37.914  1189.29   54.012  1223.06   53.234   34.467   0.7835   34.954   0.7615 -0.4869995 1.092590 
1 1 1    6   13    5 o   30.672   0.5203  941.454   31.913  952.799   45.627  930.588   44.653   30.853   0.7394   30.491   0.7322 0.3614540 1.040624 
1 1 1    6   13    6 o   36.543   0.5638  1337.10   41.193  1322.70   58.732  1351.05   57.790   36.349   0.8079   36.738   0.7865 -0.3885956 1.127528 
1 1 1    6   13    7 o   11.516   0.4851  132.750   11.167  137.972   15.810  127.551   15.775   11.742   0.6732   11.289   0.6987 0.4524479 0.9702395 
1 1 1    6   13    8 o   22.930   0.4878  526.112   22.368  540.595   31.795  511.921   31.474   23.243   0.6840   22.617   0.6958 0.6250992 0.9756758 
1 1 1    6   13    9 o   29.041   0.5208  844.650   30.219  804.550   42.800  884.511   42.672   28.353   0.7548   29.730   0.7177 -1.376747 1.041517 
1 1 1    6   13   10 o  125.068   1.4061 15733.85  351.686 15543.12  497.444 15924.45  497.274  124.305   2.0009  125.830   1.9760 -1.524750 2.812128 
1 1 1    6   13   11 o   37.261   0.5744  1389.71   42.801  1415.70   60.635  1363.90   60.426   37.608   0.8061   36.913   0.8185 0.6950722 1.148823 
1 1 1    6   13   12 o   13.181   0.5019  173.968   13.214  163.822   18.660  184.175   18.716   12.795   0.7292   13.567   0.6898 -0.7720537 1.003752 
1 1 1    6   13   13 o   55.124   0.7177  3043.52   79.125  3022.62  111.974  3064.36  111.825   54.935   1.0191   55.314   1.0108 -0.3787155 1.435415 
1 1 1    6   13   14 o   15.978   0.6021  253.377   18.142  249.058   22.134  262.222   31.671   15.775   0.7015   16.180   0.9787 -0.4052477 1.204167 
1 1 1    6   13   15 o   17.083   0.6251  297.058   20.062  306.967   24.706  277.870   34.378   17.513   0.7054   16.654   1.0321 0.8589687 1.250139 
1 1 1    6   13   16 o   53.924   0.8719  2914.39   88.511  2912.43  108.225  2918.33  153.815   53.920   1.0036   53.927   1.4261 -0.6923676E-02 1.743853 
1 1 1    6   13   17 o   27.702   0.6649  787.746   33.993  718.172   59.806  820.949   41.316   26.766   1.1172   28.638   0.7214 -1.871408 1.329837 
1 1 1    6   13   18 o   63.234   0.9500  3980.18  114.122  4122.32  196.232  3907.53  140.286   64.042   1.5320   62.425   1.1236 1.617664 1.899927 
1 1 1    6   13   19 o   46.289   0.9181  2153.42   84.896  2237.11  118.955  2066.54  121.199   47.212   1.2598   45.366   1.3358 1.845798 1.836155 
1 1 1    6   13   20 o   44.787   0.7790  2008.06   65.469  2000.51   79.745  2023.67  114.669   44.682   0.8924   44.892   1.2772 -0.2100983 1.558037 
1 1 1    6   13   21 o   52.865   0.8644  2811.30   85.610  2820.90  104.308  2791.47  149.850   53.042   0.9833   52.688   1.4220 0.3536453 1.728880 
1 1 1    6   13   22 o   30.689   0.6904  969.495   39.332  1015.08   48.107  877.593   68.306   31.827   0.7558   29.552   1.1557 2.275124 1.380875 
1 1 1    6   13   23 o   24.897   0.6335  617.111   29.937  607.005   36.779  636.955   51.535   24.610   0.7472   25.184   1.0232 -0.5748405 1.266970 
1 1 1    6   13   24 o   38.602   0.6782  1493.30   52.359  1493.30   52.359   0.0000   0.0000   38.602   0.6782  ?   ?       ?      ? 
1 1 1    6   13   25 o   40.973   0.6992  1683.39   57.297  1683.39   57.297   0.0000   0.0000   40.973   0.6992  ?   ?       ?      ? 
1 1 1    6   13   26 o   24.025   0.6017  578.486   28.911  578.486   28.911   0.0000   0.0000   24.025   0.6017  ?   ?       ?      ? 
1 1 1    6   13   27 o   20.757   0.6059  442.758   21.642  452.702   25.065  413.626   42.901   21.252   0.5897   20.262   1.0587 0.9903469 1.211843 
1 1 1    6   13   28 o   6.1554   0.9326   37.665   10.784   31.895   13.347   48.510   18.299   5.5114   1.2408   6.7994   1.3925 -1.288021 1.865101 
1 1 1    6   13   29 o   32.247   0.6260  1012.59   34.917  980.574   40.010  1114.90   71.518   31.261   0.6399   33.232   1.0760 -1.970444 1.251948 
1 1 1    6   13   30 o   5.1689   1.1187   27.264   11.640   28.393   13.390   23.770   23.554   5.1939   1.2938   5.1440   1.8255 0.4993725E-01 2.237454 
1 1 1    6   13   31 o   8.7290   0.9052   70.339   14.636   49.856   17.790  113.246   25.748   6.8900   1.3392   10.568   1.2182 -3.678067 1.810389 
1 1 1    6   13   32 o   21.444   0.6457  457.067   25.950  444.989   31.413  483.026   46.051   21.035   0.7467   21.854   1.0536 -0.8190441 1.291380 
1 1 1    6   13   33 o   13.454   0.5907  183.003   15.840  169.022   22.700  196.271   22.114   12.947   0.8767   13.962   0.7919 -1.015319 1.181427 
1 1 1    6   13   34 o   13.140   0.6012  173.861   15.773  188.602   22.701  160.104   21.931   13.680   0.8297   12.599   0.8703 1.080736 1.202463 
1 1 1    6   13   35 o   18.065   0.6758  331.629   22.831  324.869   39.925  334.913   27.831   17.892   1.1157   18.238   0.7630 -0.3452740 1.351647 
1 1 1    6   13   36 o   18.232   0.6991  341.713   23.553  323.168   41.691  350.406   28.545   17.816   1.1700   18.647   0.7654 -0.8306713 1.398144 
1 1 1    6   13   37 o   16.968   0.7160  294.404   22.570  285.905   39.843  298.420   27.387   16.739   1.1901   17.197   0.7963 -0.4573345 1.431932 
1 1 1    6   13   38 o   25.493   0.6576  659.472   31.830  656.731   54.230  660.913   39.315   25.398   1.0676   25.589   0.7682 -0.1905460 1.315262 
1 1 1    6   13   39 o   5.3429   1.1995   30.654   14.406   19.310   25.608   35.906   17.425   4.9142   1.8748   5.7717   1.4969 -0.8575711 2.399018 
1 1 1    6   13   40 o   21.622   0.5436  474.464   23.445  507.874   32.888  439.942   33.431   22.409   0.7338   20.834   0.8023 1.575304 1.087275 
1 1 1    6   13   41 o   9.0791   0.7755   84.882   14.082   83.859   19.871   85.915   19.958   9.0230   1.1011   9.1351   1.0924 -0.1120749 1.551067 
1 1 1    6   13   42 o   13.376   0.7531  181.537   19.172  174.594   23.538  195.222   33.046   13.063   0.9010   13.690   1.2070 -0.6271801 1.506159 
1 1 1    6   13   43 o   10.527   0.9027  119.476   17.255  124.033   20.775  109.339   30.985   10.978   0.9462   10.076   1.5376 0.9023933 1.805428 
1 1 1    6   13   44 f   13.220   0.8612  179.615   22.769  179.615   22.769   0.0000   0.0000   13.220   0.8612  ?   ?       ?      ? 
1 1 1    6   13   45 o   11.016   0.9136  125.907   20.128  125.907   20.128   0.0000   0.0000   11.016   0.9136  ?   ?       ?      ? 
1 1 1    6   13   46 o   10.957   0.9305  125.966   20.391  125.966   20.391   0.0000   0.0000   10.957   0.9305  ?   ?       ?      ? 
1 1 1    6   13   47 o   12.274   0.8871  158.180   21.777  158.180   21.777   0.0000   0.0000   12.274   0.8871  ?   ?       ?      ? 
1 1 1    6   13   48 o   6.9837   1.1076   58.361   14.618   55.497   18.239   63.504   24.444   6.8892   1.3719   7.0781   1.7392 -0.1889205 2.215158 
1 1 1    6   13   49 o   10.198   0.6857  113.005   13.931  124.416   19.792  101.799   19.613   10.749   0.9206   9.6479   1.0164 1.101021 1.371402 
1 1 1    6   14    0 o   30.069   0.5009  904.443   30.092  963.229   43.070  848.384   42.060   31.023   0.6942   29.114   0.7223 1.909094 1.001801 
1 1 1    6   14    1 o   56.390   0.7187  3185.36   81.049  3189.44  115.147  3181.35  114.101   56.426   1.0203   56.355   1.0123 0.7087708E-01 1.437336 
1 1 1    6   14    2 o   45.584   0.6212  2080.14   56.627  2133.70   80.659  2028.09   79.519   46.163   0.8736   45.005   0.8834 1.157578 1.242465 
1 1 1    6   14    3 o   38.057   0.5640  1449.32   42.924  1484.02   61.319  1415.98   60.106   38.503   0.7963   37.610   0.7991 0.8932114 1.128084 
1 1 1    6   14    4 o   44.458   0.6186  1979.78   54.978  1933.22   78.341  2024.96   77.174   43.941   0.8914   44.974   0.8580 -1.032608 1.237248 
1 1 1    6   14    5 o   51.706   0.6807  2677.02   70.347  2814.31  100.205  2543.60   98.783   53.014   0.9451   50.398   0.9800 2.616714 1.361480 
1 1 1    6   14    6 o   65.030   0.8060  4239.84  104.755  4089.65  148.936  4386.89  147.368   63.887   1.1656   66.173   1.1135 -2.286770 1.612005 
1 1 1    6   14    7 f   23.314   0.4870  543.956   22.706  541.410   32.359  546.424   31.868   23.260   0.6956   23.368   0.6819 -0.1077862 0.9740805 
1 1 1    6   14    8 o   33.927   0.5476  1151.97   37.152  1178.67   52.808  1125.80   52.277   34.317   0.7694   33.538   0.7794 0.7788200 1.095179 
1 1 1    6   14    9 o   4.3845   0.8247   19.767   7.3573   17.487   9.9945   22.464   10.870   4.1238   1.1620   4.6452   1.1705 -0.5214596 1.649369 
1 1 1    6   14   10 o   45.719   0.6378  2092.70   58.321  2082.51   82.684  2102.78   82.275   45.608   0.9065   45.830   0.8976 -0.2219467 1.275680 
1 1 1    6   14   11 o   46.365   0.6449  2152.26   59.800  2190.37   84.838  2114.62   84.303   46.773   0.9069   45.957   0.9172 0.8165016 1.289861 
1 1 1    6   14   12 o   13.516   0.5046  182.601   13.615  198.470   19.603  167.811   18.924   14.082   0.6960   12.949   0.7307 1.133823 1.009141 
1 1 1    6   14   13 o   20.073   0.4958  403.125   19.899  409.609   28.498  396.956   27.797   20.230   0.7044   19.915   0.6979 0.3147488 0.9915368 
1 1 1    6   14   14 o   71.991   1.2413  5211.83  178.669  5335.80  252.112  5086.75  253.245   72.857   1.7302   71.125   1.7803 1.731499 2.482527 
1 1 1    6   14   15 o   56.774   1.0453  3238.15  118.583  3383.79  167.182  3090.68  168.227   58.065   1.4396   55.482   1.5160 2.582752 2.090660 
1 1 1    6   14   16 o   42.920   0.8879  1853.66   75.925  2027.54  106.905  1676.70  107.851   44.964   1.1888   40.876   1.3193 4.088421 1.775844 
1 1 1    6   14   17 o   31.882   0.7656  1019.69   48.767  1035.23   67.770  1003.00   70.230   32.136   1.0544   31.628   1.1103 0.5084114 1.531163 
1 1 1    6   14   18 o   19.494   0.6997  380.967   26.987  310.583   37.298  458.304   39.097   17.600   1.0596   21.387   0.9140 -3.786875 1.399354 
1 1 1    6   14   19 f   59.820   1.0826  3603.66  129.379  3741.91  181.433  3460.62  184.546   60.998   1.4872   58.641   1.5735 2.357208 2.165112 
1 1 1    6   14   20 o   9.9388   0.6733   95.973   12.336   91.494   14.654  106.864   22.851   9.5575   0.7666   10.320   1.1071 -0.7625618 1.346635 
1 1 1    6   14   21 o   32.107   0.6862  1049.35   41.164  1077.94   50.349  991.719   71.488   32.797   0.7676   31.417   1.1377 1.379345 1.372436 
1 1 1    6   14   22 o   14.019   0.6647  198.821   17.849  202.956   22.370  191.577   29.611   14.228   0.7861   13.809   1.0722 0.4194241 1.329475 
1 1 1    6   14   23 o   24.273   0.6821  622.630   30.376  681.187   37.354  508.319   52.190   26.069   0.7165   22.476   1.1610 3.592482 1.364279 
1 1 1    6   14   24 o   17.045   0.6166  291.129   21.020  291.129   21.020   0.0000   0.0000   17.045   0.6166  ?   ?       ?      ? 
1 1 1    6   14   25 o   8.0815   0.8749   65.616   14.140   65.616   14.140   0.0000   0.0000   8.0815   0.8749  ?   ?       ?      ? 
1 1 1    6   14   26 f   15.140   0.6328  229.844   19.161  229.844   19.161   0.0000   0.0000   15.140   0.6328  ?   ?       ?      ? 
1 1 1    6   14   27 o   28.925   0.6213  841.111   30.975  841.279   35.694  840.599   62.330   28.968   0.6161   28.881   1.0791 0.8698654E-01 1.242570 
1 1 1    6   14   28 o   24.553   0.6017  606.578   25.506  606.861   29.420  605.722   51.182   24.600   0.5980   24.506   1.0443 0.9378624E-01 1.203365 
1 1 1    6   14   29 o   23.380   0.5908  528.953   23.879  509.615   27.323  591.484   49.133   22.541   0.6061   24.219   1.0143 -1.678257 1.181618 
1 1 1    6   14   30 o   36.932   0.6742  1359.81   42.640  1346.14   48.870  1403.41   87.274   36.620   0.6673   37.243   1.1717 -0.6233444 1.348355 
1 1 1    6   14   31 o   28.869   0.6633  834.852   35.957  823.593   43.734  858.338   63.166   28.614   0.7642   29.125   1.0844 -0.5107193 1.326629 
1 1 1    6   14   32 o   23.649   0.6527  559.578   28.930  550.779   35.110  578.184   51.056   23.398   0.7503   23.899   1.0682 -0.5012455 1.305329 
1 1 1    6   14   33 o   23.874   0.5285  573.527   25.232  573.760   35.475  573.288   35.895   23.880   0.7428   23.868   0.7519 0.1163483E-01 1.056946 
1 1 1    6   14   34 o   17.723   0.5432  316.269   19.254  316.578   27.194  315.958   27.266   17.732   0.7668   17.714   0.7696 0.1781654E-01 1.086396 
1 1 1    6   14   35 o   15.690   0.7071  246.534   20.601  256.874   37.061  241.911   24.783   15.890   1.1662   15.490   0.8000 0.3994532 1.414185 
1 1 1    6   14   36 o   15.433   0.7168  244.648   20.619  232.441   35.972  250.621   25.163   15.102   1.1910   15.763   0.7982 -0.6613274 1.433697 
1 1 1    6   14   37 o   12.361   0.9119  154.753   22.542   0.0000   0.0000  154.753   22.542  ?   ?    12.361   0.9119      ?      ? 
1 1 1    6   14   38 o   3.3986   1.0658  -4.8149   13.482  -3.8978   23.898  -5.2431   16.329   3.7709   1.6536   3.0263   1.3452 0.7445140 2.131652 
1 1 1    6   14   39 o   13.073   0.7465  169.314   18.641  192.140   32.258  157.870   22.841   13.681   1.1789   12.465   0.9162 1.216096 1.493056 
1 1 1    6   14   40 o   13.452   0.6112  184.122   16.420  197.498   23.430  171.211   23.018   13.939   0.8405   12.966   0.8876 0.9728794 1.222409 
1 1 1    6   14   41 f   9.2221   1.0463   87.489   19.299   87.489   19.299   0.0000   0.0000   9.2221   1.0463  ?   ?       ?      ? 
1 1 1    6   14   42 o   13.754   0.8570  193.515   23.574  193.515   23.574   0.0000   0.0000   13.754   0.8570  ?   ?       ?      ? 
1 1 1    6   14   43 o   11.042   0.9649  125.873   21.308  125.873   21.308   0.0000   0.0000   11.042   0.9649  ?   ?       ?      ? 
1 1 1    6   14   44 o   4.5753   1.5544   22.190   16.988   22.190   16.988   0.0000   0.0000   4.5753   1.5544  ?   ?       ?      ? 
1 1 1    6   14   45 o   7.2104   1.0978   59.702   14.871   58.895   18.574   61.144   24.821   7.2666   1.3270   7.1542   1.7493 0.1124196 2.195647 
1 1 1    6   14   46 o   12.069   0.7862  160.732   17.580  170.357   21.667  142.192   30.073   12.785   0.8474   11.352   1.3245 1.432100 1.572387 
1 1 1    6   14   47 o   4.8791   1.1582   29.030   13.737   34.820   17.178   18.760   22.880   5.3792   1.5261   4.3791   1.7426 1.000092 2.316378 
1 1 1    6   14   48 o   7.2901   0.8760   60.328   12.468   65.457   17.789   55.376   17.479   7.6830   1.1577   6.8972   1.3151 0.7857881 1.752085 
1 1 1    6   15    0 o   71.282   0.8537  5091.99  121.671  5258.31  172.742  4928.24  171.403   72.439   1.1923   70.125   1.2221 2.314064 1.707419 
1 1 1    6   15    1 o   77.075   0.9098  5956.08  140.220  5849.52  198.975  6061.21  197.633   76.387   1.3024   77.762   1.2708 -1.374580 1.819644 
1 1 1    6   15    2 o   62.983   0.7768  3974.06   97.847  3958.41  139.139  3989.38  137.627   62.860   1.1067   63.107   1.0904 -0.2471466 1.553684 
1 1 1    6   15    3 o   41.374   0.5932  1712.76   49.068  1785.31   70.181  1643.38   68.631   42.232   0.8309   40.517   0.8469 1.714279 1.186464 
1 1 1    6   15    4 o   5.6803   0.6260   32.139   7.0933   35.102   10.466   29.622   9.6468   5.9212   0.8838   5.4394   0.8867 0.4818120 1.251947 
1 1 1    6   15    5 o   34.112   0.5428  1164.30   37.028  1184.41   52.987  1145.09   51.766   34.400   0.7702   33.825   0.7652 0.5755844 1.085670 
1 1 1    6   15    6 o   50.242   0.6709  2526.83   67.388  2627.59   96.144  2429.52   94.481   51.227   0.9384   49.257   0.9591 1.969978 1.341784 
1 1 1    6   15    7 o   31.669   0.5330  1004.41   33.734  981.331   48.283  1026.41   47.151   31.313   0.7710   32.025   0.7361 -0.7123337 1.065978 
1 1 1    6   15    8 o   23.680   0.4937  561.068   23.375  563.107   33.417  559.114   32.709   23.722   0.7044   23.638   0.6919 0.8398438E-01 0.9873292 
1 1 1    6   15    9 o   15.503   0.5839  237.131   17.030  250.716   30.026  230.688   20.677   15.823   0.9488   15.183   0.6809 0.6402330 1.167837 
1 1 1    6   15   10 o   28.092   0.6464  805.156   33.749  748.984   58.958  832.530   41.158   27.342   1.0782   28.842   0.7135 -1.499786 1.292884 
1 1 1    6   15   11 o   10.647   0.6913  121.508   13.201   94.419   23.233  134.423   16.042   9.7050   1.1970   11.589   0.6921 -1.884287 1.382649 
1 1 1    6   15   12 o   47.994   0.7981  2288.89   72.449  2368.87  125.720  2249.12   88.649   48.600   1.2934   47.389   0.9353 1.211258 1.596178 
1 1 1    6   15   13 o   40.352   0.8500  1632.36   68.594  1634.80   96.713  1629.89   97.302   40.383   1.1974   40.321   1.2066 0.6144714E-01 1.699916 
1 1 1    6   15   14 o   16.650   0.7079  279.041   23.392  238.749   33.020  319.632   33.143   15.435   1.0696   17.864   0.9276 -2.428873 1.415850 
1 1 1    6   15   15 o   26.989   0.7346  730.017   39.651  716.729   55.814  743.555   56.338   26.741   1.0436   27.237   1.0342 -0.4963989 1.469255 
1 1 1    6   15   16 o   43.653   0.7697  1910.35   63.037  1909.90   76.830  1911.26  110.264   43.665   0.8798   43.641   1.2633 0.2395630E-01 1.539452 
1 1 1    6   15   17 o   10.022   0.7189  101.613   13.681  103.715   16.974   97.715   23.114   10.175   0.8341   9.8687   1.1711 0.3067780 1.437741 
1 1 1    6   15   18 o   32.961   0.6717  1079.44   41.723  1061.03   50.866  1117.31   72.941   32.548   0.7814   33.375   1.0928 -0.8270454 1.343393 
1 1 1    6   15   19 o   17.623   0.5800  308.959   18.057  306.483   21.031  315.905   35.222   17.498   0.6010   17.749   0.9922 -0.2511692 1.160026 
1 1 1    6   15   20 o   21.616   0.5971  474.477   22.336  480.631   25.871  456.464   44.263   21.909   0.5904   21.322   1.0379 0.5866928 1.194117 
1 1 1    6   15   21 o   30.814   0.6673  954.120   38.711  956.522   47.377  949.295   67.146   30.891   0.7668   30.736   1.0923 0.1545696 1.334592 
1 1 1    6   15   22 o   6.5585   0.9627   43.544   12.473   29.788   16.758   60.631   18.676   5.3562   1.5030   7.7608   1.2033 -2.404537 1.925348 
1 1 1    6   15   23 o   23.075   0.6298  535.241   27.496  536.280   33.817  533.213   47.235   23.124   0.7312   23.026   1.0257 0.9834862E-01 1.259634 
1 1 1    6   15   24 o   25.661   0.7372  660.650   37.835  660.650   37.835   0.0000   0.0000   25.661   0.7372  ?   ?       ?      ? 
1 1 1    6   15   25 o   26.105   0.6008  683.144   31.366  683.144   31.366   0.0000   0.0000   26.105   0.6008  ?   ?       ?      ? 
1 1 1    6   15   26 o   17.341   0.6119  301.439   21.223  301.439   21.223   0.0000   0.0000   17.341   0.6119  ?   ?       ?      ? 
1 1 1    6   15   27 o   29.107   0.6163  849.668   35.876  849.668   35.876   0.0000   0.0000   29.107   0.6163  ?   ?       ?      ? 
1 1 1    6   15   28 o   15.536   0.6078  244.358   16.700  246.108   19.542  239.618   32.157   15.662   0.6239   15.410   1.0434 0.2527523 1.215677 
1 1 1    6   15   29 o   15.154   0.5960  202.228   16.018  173.693   18.281  296.521   33.232   13.154   0.6949   17.155   0.9686 -4.001430 1.192078 
1 1 1    6   15   30 o   8.7498   0.8649   71.999   14.510   58.357   17.709   99.868   25.312   7.5873   1.1670   9.9123   1.2768 -2.325031 1.729779 
1 1 1    6   15   31 o   20.392   0.6426  410.076   24.753  392.069   30.084  447.820   43.555   19.740   0.7620   21.043   1.0349 -1.302813 1.285175 
1 1 1    6   15   32 o   12.022   0.8162  158.325   17.743  181.507   22.010  115.298   29.986   13.423   0.8199   10.622   1.4116 2.801186 1.632404 
1 1 1    6   15   33 o   15.461   0.5671  241.440   17.474  263.646   24.643  218.984   24.781   16.183   0.7614   14.738   0.8407 1.444974 1.134230 
1 1 1    6   15   34 o   16.623   0.6869  280.267   21.442  277.266   37.292  281.749   26.208   16.524   1.1284   16.723   0.7836 -0.1993370 1.373819 
1 1 1    6   15   35 o   3.3623   1.0493  -5.7831   14.050 -26.5046   24.824   3.9824   17.042   3.1755   1.4982   3.5492   1.4695 -0.3737323 2.098617 
1 1 1    6   15   36 o   15.244   0.7455  247.919   20.856  204.153   35.823  270.358   25.651   14.120   1.2685   16.368   0.7836 -2.247959 1.491038 
1 1 1    6   15   37 o   7.5277   1.1850   61.365   18.853   25.653   26.507   97.922   26.819   5.3073   1.9299   9.7481   1.3756 -4.440835 2.369926 
1 1 1    6   15   38 o   11.195   1.3408  129.396   30.021  129.396   30.021   0.0000   0.0000   11.195   1.3408  ?   ?       ?      ? 
1 1 1    6   15   39 f   18.227   1.0969  340.895   39.987  340.895   39.987   0.0000   0.0000   18.227   1.0969  ?   ?       ?      ? 
1 1 1    6   15   40 o   20.614   0.7723  431.290   31.842  431.290   31.842   0.0000   0.0000   20.614   0.7723  ?   ?       ?      ? 
1 1 1    6   15   41 o   4.7068   1.5720   22.991   17.372   22.991   17.372   0.0000   0.0000   4.7068   1.5720  ?   ?       ?      ? 
1 1 1    6   15   42 o   9.6848   0.8699   95.269   16.114   88.105   19.767  109.460   27.820   9.2146   1.0726   10.155   1.3698 -0.9405584 1.739743 
1 1 1    6   15   43 o   5.1654   1.2072   27.501   14.069   22.082   17.519   37.341   23.608   4.5986   1.5783   5.7323   1.8271 -1.133622 2.414398 
1 1 1    6   15   44 o   6.2061   1.0782   37.490   13.759   18.358   16.948   74.468   23.562   4.2807   1.5452   8.1315   1.5042 -3.850845 2.156463 
1 1 1    6   15   45 o   12.285   0.8784  157.514   21.582  157.514   21.582   0.0000   0.0000   12.285   0.8784  ?   ?       ?      ? 
1 1 1    6   15   46 o   3.9916   1.1287   13.440   13.071   13.858   15.880   12.561   23.019   3.8515   1.4746   4.1317   1.7090 -0.2801850 2.257303 
1 1 1    6   15   47 o   8.1874   1.0253   78.242   15.345   78.015   18.812   78.693   26.526   8.4442   1.1139   7.9306   1.7217 0.5136037 2.050632 
1 1 1    6   15   48 o   6.8870   0.9307   55.883   12.351   56.446   17.382   55.308   17.552   6.9346   1.3010   6.8394   1.3311 0.9520578E-01 1.861305 
1 1 1    6   16    0 f   38.448   0.6734  1469.30   48.966  1513.37   84.898  1447.33   59.940   38.869   1.0921   38.027   0.7881 0.8418884 1.346795 
1 1 1    6   16    1 o   24.578   0.5617  598.859   26.005  621.721   45.538  587.796   31.678   24.919   0.9137   24.237   0.6535 0.6823330 1.123346 
1 1 1    6   16    2 o  108.162   1.2211 11748.08  264.138 11905.63  374.548 11592.19  372.555  108.885   1.7199  107.439   1.7338 1.446518 2.442174 
1 1 1    6   16    3 o   32.038   0.5202  1025.56   33.293  1097.43   48.062  959.263   46.162   33.115   0.7257   30.960   0.7455 2.155294 1.040385 
1 1 1    6   16    4 o   52.437   0.6859  2752.49   71.918  2818.01  102.646  2689.31  100.793   53.050   0.9674   51.824   0.9724 1.225967 1.371715 
1 1 1    6   16    5 o   65.686   0.9968  4340.57  122.588  4287.53  214.582  4366.27  149.361   65.354   1.6417   66.018   1.1312 -0.6634674 1.993682 
1 1 1    6   16    6 o   20.513   0.5632  404.846   21.822  470.367   38.885  374.724   26.365   21.675   0.8970   19.351   0.6812 2.323883 1.126362 
1 1 1    6   16    7 o   39.524   0.7121  1551.76   52.862  1601.94   92.970  1527.78   64.260   39.982   1.1627   39.066   0.8225 0.9155731 1.424149 
1 1 1    6   16    8 o   17.692   0.6054  322.861   19.706  288.488   34.660  339.278   23.954   16.970   1.0212   18.413   0.6505 -1.442795 1.210770 
1 1 1    6   16    9 o   6.5985   0.8482   45.728   10.109   41.164   17.774   47.911   12.290   6.2799   1.4451   6.9171   0.8884 -0.6371598 1.696356 
1 1 1    6   16   10 o   73.288   1.0626  5318.98  147.509  5619.17  256.381  5170.44  180.350   74.769   1.7145   71.807   1.2558 2.962265 2.125208 
1 1 1    6   16   11 o   39.828   0.7297  1597.68   54.510  1564.60   94.887  1613.98   66.595   39.506   1.2009   40.151   0.8293 -0.6445580 1.459435 
1 1 1    6   16   12 o   67.586   0.8286  4579.07  111.998  4664.45  158.849  4494.67  157.934   68.213   1.1644   66.958   1.1794 1.255089 1.657283 
1 1 1    6   16   13 o   36.745   0.7221  1375.74   49.617  1419.94   60.816  1287.76   85.807   37.657   0.8075   35.833   1.1973 1.824337 1.444186 
1 1 1    6   16   14 f   42.943   0.7787  1876.96   62.482  1930.61   76.453  1769.05  108.425   43.903   0.8707   41.984   1.2913 1.918461 1.557402 
1 1 1    6   16   15 o   35.887   0.7184  1315.40   48.129  1362.64   58.964  1221.10   83.311   36.887   0.7993   34.887   1.1940 1.999657 1.436812 
1 1 1    6   16   16 o   59.331   1.0783  3541.08  127.932  3598.29  180.740  3483.64  181.108   59.814   1.5108   58.847   1.5388 0.9668922 2.156512 
1 1 1    6   16   17 o   67.151   1.0319  4568.29  129.673  4633.04  158.290  4436.17  226.110   67.947   1.1648   66.355   1.7038 1.591805 2.063897 
1 1 1    6   16   18 o   6.3393   0.9834   42.702   12.320   51.485   16.393   31.304   18.675   7.1608   1.1446   5.5177   1.5994 1.643167 1.966757 
1 1 1    6   16   19 o   20.572   0.5847  427.405   20.881  430.621   24.190  418.005   41.360   20.738   0.5832   20.405   1.0135 0.3327808 1.169312 
1 1 1    6   16   20 o   30.986   0.6355  971.974   33.764  980.321   38.891  946.432   68.034   31.285   0.6216   30.686   1.1085 0.5987663 1.270903 
1 1 1    6   16   21 o   45.611   0.7922  2095.73   67.718  2101.70   82.538  2083.43  118.445   45.757   0.9019   45.464   1.3026 0.2929115 1.584373 
1 1 1    6   16   22 o   15.539   0.6598  248.814   19.366  263.315   24.157  222.733   32.397   16.202   0.7455   14.876   1.0889 1.326283 1.319637 
1 1 1    6   16   23 o   20.762   0.6254  434.616   24.637  437.993   30.441  428.206   41.946   20.895   0.7285   20.628   1.0167 0.2661514 1.250733 
1 1 1    6   16   24 o   3.7691   1.0469   8.4531   11.545   9.7741   15.874   6.9696   16.822   3.8159   1.4710   3.7223   1.4899 0.9363461E-01 2.093714 
1 1 1    6   16   25 o   40.346   0.6910  1632.88   55.761  1632.88   55.761   0.0000   0.0000   40.346   0.6910  ?   ?       ?      ? 
1 1 1    6   16   26 o   4.5856   1.3142   21.802   12.673   21.802   12.673   0.0000   0.0000   4.5856   1.3142  ?   ?       ?      ? 
1 1 1    6   16   27 o   17.278   0.6074  299.460   20.988  299.460   20.988   0.0000   0.0000   17.278   0.6074  ?   ?       ?      ? 
1 1 1    6   16   28 o   13.730   0.6001  184.638   14.929  178.257   17.559  201.282   28.359   13.329   0.6587   14.132   1.0034 -0.8030233 1.200285 
1 1 1    6   16   29 o   22.021   0.5928  487.200   22.691  486.071   26.245  490.540   45.158   22.008   0.5963   22.034   1.0248 -0.2530479E-01 1.185605 
1 1 1    6   16   30 o   22.719   0.5846  491.144   23.004  464.827   26.258  578.026   47.709   21.518   0.6101   23.919   0.9973 -2.400576 1.169142 
1 1 1    6   16   31 o   11.824   0.8102  150.282   17.439  166.004   21.419  119.369   30.034   12.835   0.8344   10.812   1.3890 2.023514 1.620304 
1 1 1    6   16   32 o   13.430   0.8610  181.895   23.128  181.895   23.128   0.0000   0.0000   13.430   0.8610  ?   ?       ?      ? 
1 1 1    6   16   33 f   21.774   0.5359  476.649   23.292  436.272   32.329  520.231   33.587   20.813   0.7767   22.735   0.7387 -1.922340 1.071844 
1 1 1    6   16   34 o   3.7003   1.6446  -7.5312   24.403  -7.5312   24.403   0.0000   0.0000   3.7003   1.6446  ?   ?       ?      ? 
1 1 1    6   16   35 o   17.193   1.1534  301.144   39.661  301.144   39.661   0.0000   0.0000   17.193   1.1534  ?   ?       ?      ? 
1 1 1    6   16   36 o   25.570   1.1095  666.451   56.738  666.451   56.738   0.0000   0.0000   25.570   1.1095  ?   ?       ?      ? 
1 1 1    6   16   37 o   6.0699   1.8942   39.294   25.500   39.294   25.500   0.0000   0.0000   6.0699   1.8942  ?   ?       ?      ? 
1 1 1    6   16   38 o   12.275   1.2614  155.448   30.968  155.448   30.968   0.0000   0.0000   12.275   1.2614  ?   ?       ?      ? 
1 1 1    6   16   39 o   12.382   0.6422  156.296   15.898  154.435   22.166  158.266   22.813   12.308   0.9005   12.456   0.9158 -0.1476774 1.284302 
1 1 1    6   16   40 o   7.3123   0.9245   57.011   13.154   63.719   18.507   50.164   18.699   7.8369   1.1807   6.7877   1.4229 1.049249 1.849008 
1 1 1    6   16   41 o   15.980   0.5693  260.566   18.194  256.872   25.576  264.350   25.887   15.865   0.8060   16.095   0.8042 -0.2300100 1.138621 
1 1 1    6   16   42 o   6.2060   1.0167   42.924   12.479   33.886   17.579   52.104   17.717   5.5052   1.5375   6.9068   1.3308 -1.401593 2.033471 
1 1 1    6   16   43 o   14.477   0.7094  213.642   19.591  203.270   24.070  233.998   33.719   14.046   0.8568   14.909   1.1309 -0.8624964 1.418798 
1 1 1    6   16   44 o   4.1901   1.1272   16.680   13.058   20.373   16.214   9.8643   22.027   4.3630   1.5172   4.0173   1.6676 0.3457184 2.254487 
1 1 1    6   16   45 f   5.8975   1.1008   35.374   13.490   19.063   16.606   67.022   23.131   4.2479   1.5300   7.5470   1.5830 -3.299077 2.201565 
1 1 1    6   16   46 o   4.6243   1.1512   20.300   12.798   11.415   15.450   39.723   22.843   3.6443   1.4377   5.6043   1.7984 -1.960008 2.302442 
1 1 1    6   16   47 o   11.502   0.7622  140.175   16.901  128.128   20.929  162.757   28.654   10.919   0.9584   12.086   1.1854 -1.166880 1.524373 
1 1 1    6   17    0 o   55.729   1.0004  3110.47  111.507   0.0000   0.0000  3110.47  111.507  ?   ?    55.729   1.0004      ?      ? 
1 1 1    6   17    1 o   50.047   0.9208  2507.99   92.163   0.0000   0.0000  2507.99   92.163  ?   ?    50.047   0.9208      ?      ? 
1 1 1    6   17    2 o   63.246   1.1068  4007.68  140.007   0.0000   0.0000  4007.68  140.007  ?   ?    63.246   1.1068      ?      ? 
1 1 1    6   17    3 o   42.631   0.8367  1819.45   71.338   0.0000   0.0000  1819.45   71.338  ?   ?    42.631   0.8367      ?      ? 
1 1 1    6   17    4 o   31.479   0.7261  991.768   45.714   0.0000   0.0000  991.768   45.714  ?   ?    31.479   0.7261      ?      ? 
1 1 1    6   17    5 o   98.126   1.5769  9669.41  309.470   0.0000   0.0000  9669.41  309.470  ?   ?    98.126   1.5769      ?      ? 
1 1 1    6   17    6 o   10.533   0.6942  111.037   14.625   0.0000   0.0000  111.037   14.625  ?   ?    10.533   0.6942      ?      ? 
1 1 1    6   17    7 o   32.495   0.5365  1055.77   34.845  1101.81   50.253  1013.15   48.359   33.177   0.7573   31.814   0.7600 1.362949 1.072954 
1 1 1    6   17    8 o   23.154   0.4959  536.266   22.932  541.938   33.412  531.215   31.531   23.269   0.7179   23.039   0.6843 0.2304173 0.9918332 
1 1 1    6   17    9 o   48.287   0.6578  2335.25   63.515  2328.18   90.643  2342.07   89.026   48.214   0.9400   48.359   0.9205 -0.1451263 1.315618 
1 1 1    6   17   10 o   22.562   0.5003  509.780   22.543  503.931   32.678  515.093   31.140   22.437   0.7282   22.686   0.6863 -0.2483826 1.000663 
1 1 1    6   17   11 o   32.307   0.4941  1052.51   31.230  1084.27   40.525  1006.05   49.004   32.915   0.6156   31.699   0.7730 1.216667 0.9881424 
1 1 1    6   17   12 o   5.9921   0.9051   37.401   9.4940   38.221   11.005   35.017   18.771   6.1770   0.8909   5.8073   1.5759 0.3696122 1.810278 
1 1 1    6   17   13 o   20.103   0.6294  419.157   23.645  449.654   29.316  362.384   39.999   21.194   0.6916   19.013   1.0519 2.180923 1.258898 
1 1 1    6   17   14 o   14.343   0.6300  208.689   17.228  215.049   21.528  197.364   28.728   14.655   0.7345   14.031   1.0238 0.6242619 1.259986 
1 1 1    6   17   15 o   29.838   0.6633  901.510   37.133  919.562   45.501  865.514   64.252   30.302   0.7508   29.374   1.0937 0.9278603 1.326581 
1 1 1    6   17   16 o   30.529   0.6716  950.490   38.133  980.161   46.507  889.609   66.618   31.284   0.7433   29.775   1.1187 1.508619 1.343111 
1 1 1    6   17   17 o   15.567   0.6264  247.674   18.308  257.409   22.574  228.960   31.297   16.030   0.7041   15.103   1.0361 0.9268637 1.252701 
1 1 1    6   17   18 o   29.110   0.6665  864.381   36.195  890.996   44.256  810.621   62.899   29.817   0.7421   28.403   1.1072 1.414169 1.332946 
1 1 1    6   17   19 o   13.824   0.5688  181.068   14.346  167.413   16.820  217.502   27.476   12.927   0.6506   14.721   0.9333 -1.793464 1.137641 
1 1 1    6   17   20 o   45.424   0.7798  2141.80   59.944  2204.33   69.030  1950.08  120.877   46.889   0.7361   43.958   1.3749 2.930206 1.559549 
1 1 1    6   17   21 o   34.085   0.6775  1202.72   39.146  1235.83   45.088  1101.36   78.889   35.114   0.6420   33.055   1.1933 2.058620 1.355046 
1 1 1    6   17   22 f   29.222   0.6749  877.446   36.727  913.289   44.973  805.680   63.638   30.169   0.7454   28.274   1.1254 1.894733 1.349819 
1 1 1    6   17   23 o   34.106   0.7020  1184.87   44.648  1210.81   54.451  1131.63   77.996   34.725   0.7840   33.487   1.1646 1.237755 1.403904 
1 1 1    6   17   24 o   29.603   0.6573  878.504   36.711  872.895   44.929  889.773   63.678   29.488   0.7618   29.717   1.0714 -0.2283993 1.314632 
1 1 1    6   17   25 o   23.007   0.5965  530.729   27.449  530.729   27.449   0.0000   0.0000   23.007   0.5965  ?   ?       ?      ? 
1 1 1    6   17   26 o   9.8269   0.7629   97.042   14.994   97.042   14.994   0.0000   0.0000   9.8269   0.7629  ?   ?       ?      ? 
1 1 1    6   17   27 o   28.679   0.6121  824.871   35.111  824.871   35.111   0.0000   0.0000   28.679   0.6121  ?   ?       ?      ? 
1 1 1    6   17   28 o   21.207   0.6121  453.007   22.082  452.996   25.293  453.040   45.285   21.247   0.5952   21.166   1.0697 0.8048058E-01 1.224171 
1 1 1    6   17   29 o   3.3361   0.9341   3.8204   10.467   14.446   12.030 -29.2928   21.237   3.8881   1.3081   2.7841   1.3338 1.104006 1.868201 
1 1 1    6   17   30 o   30.892   0.6393  950.888   33.661  940.134   38.487  985.886   69.432   30.596   0.6290   31.188   1.1131 -0.5927639 1.278521 
1 1 1    6   17   31 o   8.2927   1.1130   69.728   18.460   69.728   18.460   0.0000   0.0000   8.2927   1.1130  ?   ?       ?      ? 
1 1 1    6   17   32 o   14.314   0.8251  206.525   23.620  206.525   23.620   0.0000   0.0000   14.314   0.8251  ?   ?       ?      ? 
1 1 1    6   17   33 o   17.819   0.7760  319.985   27.655  319.985   27.655   0.0000   0.0000   17.819   0.7760  ?   ?       ?      ? 
1 1 1    6   17   34 o   12.025   1.3421  148.145   32.276  148.145   32.276   0.0000   0.0000   12.025   1.3421  ?   ?       ?      ? 
1 1 1    6   17   35 o   20.952   1.0899  447.096   45.672  447.096   45.672   0.0000   0.0000   20.952   1.0899  ?   ?       ?      ? 
1 1 1    6   17   36 o   8.8588   1.1289   80.160   20.001   0.0000   0.0000   80.160   20.001  ?   ?    8.8588   1.1289      ?      ? 
1 1 1    6   17   37 o   8.6246   0.9737   74.416   16.343   88.524   27.158   66.406   20.463   9.2222   1.4724   8.0270   1.2746 1.195204 1.947477 
1 1 1    6   17   38 o   7.3694   1.0989   53.655   15.756   83.357   26.377   37.178   19.646   8.9085   1.4805   5.8304   1.6244 3.078026 2.197795 
1 1 1    6   17   39 o   7.8113   0.8627   63.428   13.460   66.094   18.863   60.662   19.213   7.9879   1.1807   7.6347   1.2583 0.3532052 1.725496 
1 1 1    6   17   40 o   9.1081   0.7740   85.866   14.088   83.355   19.442   88.642   20.443   8.9713   1.0836   9.2449   1.1057 -0.2735834 1.548087 
1 1 1    6   17   41 f   13.847   0.6188  197.360   17.072  209.305   23.665  184.396   24.653   14.304   0.8272   13.390   0.9206 0.9139261 1.237629 
1 1 1    6   17   42 o   15.374   0.5881  242.488   18.074  236.019   25.087  249.470   26.063   15.163   0.8272   15.585   0.8362 -0.4217138 1.176230 
1 1 1    6   17   43 f   3.5176   1.0807   2.2992   13.466   8.1992   15.457 -16.2805   27.430   3.5353   1.4235   3.4999   1.6263 0.3533292E-01 2.161328 
1 1 1    6   17   44 o   7.0206   1.1406   62.851   15.034   70.443   17.781   43.813   28.157   8.1192   1.0950   5.9220   2.0012 2.197179 2.281194 
1 1 1    6   17   45 o   8.4622   1.0241   79.037   15.379   74.723   18.203   89.798   28.749   8.3307   1.0925   8.5936   1.7325 -0.2628622 2.048209 
1 1 1    6   17   46 o   4.1336   1.1092   12.147   12.711   1.1048   15.596   33.999   21.940   3.0725   1.3419   5.1946   1.7665 -2.122097 2.218342 
1 1 1    6   17   47 o   5.9662   1.1405   40.868   13.606   28.719   16.607   65.672   23.729   4.7998   1.5327   7.1325   1.6894 -2.332781 2.281058 
1 1 1    6   18    0 o   28.566   0.6034  798.677   31.840  864.793   58.422  770.742   37.975   29.382   0.9942   27.751   0.6842 1.631088 1.206868 
1 1 1    6   18    1 o   10.877   0.5828  113.170   11.351  130.311   22.257  107.145   13.196   11.406   0.9757   10.347   0.6376 1.058490 1.165578 
1 1 1    6   18    2 o   84.058   1.2021  7057.43  189.924  7230.65  332.856  6973.81  231.267   84.748   1.9638   83.369   1.3870 1.378540 2.404235 
1 1 1    6   18    3 o   40.470   0.5804  1637.45   46.943  1728.38   67.744  1553.45   65.109   41.550   0.8152   39.390   0.8265 2.159321 1.160872 
1 1 1    6   18    4 o   74.902   1.0932  5634.94  153.879  5629.16  268.121  5637.77  187.905   74.821   1.7918   74.984   1.2530 -0.1629410 2.186405 
1 1 1    6   18    5 o   43.312   0.7576  1894.23   61.030  1839.64  107.709  1920.04   74.067   42.833   1.2573   43.791   0.8457 -0.9585724 1.515269 
1 1 1    6   18    6 o   29.561   0.6216  856.916   34.313  925.201   61.659  826.282   41.298   30.390   1.0145   28.732   0.7187 1.657574 1.243235 
1 1 1    6   18    7 o   39.015   0.7234  1536.23   52.390  1494.98   92.840  1555.50   63.459   38.613   1.2022   39.416   0.8050 -0.8029289 1.446807 
1 1 1    6   18    8 o   10.789   0.7482  116.484   16.047  118.368   24.150  114.995   21.473   10.866   1.1113   10.713   1.0022 0.1534567 1.496440 
1 1 1    6   18    9 o   15.996   0.6973  256.045   22.231  260.598   32.961  252.245   30.110   16.125   1.0220   15.867   0.9488 0.2580996 1.394576 
1 1 1    6   18   10 o   9.8669   0.8122   96.937   15.788  122.554   23.402   75.540   21.388   11.057   1.0583   8.6770   1.2325 2.379880 1.624471 
1 1 1    6   18   11 o   18.781   0.6998  353.559   26.262  352.096   37.901  354.911   36.423   18.742   1.0111   18.819   0.9677 -0.7660294E-01 1.399578 
1 1 1    6   18   12 o   21.129   0.6249  456.041   25.048  476.901   31.262  418.635   41.862   21.824   0.7162   20.434   1.0243 1.390093 1.249875 
1 1 1    6   18   13 o   57.757   0.9079  3337.27   99.187  3311.17  121.659  3389.01  171.293   57.460   1.0586   58.053   1.4753 -0.5930099 1.815838 
1 1 1    6   18   14 f   34.137   0.6905  1175.54   44.495  1190.65   54.744  1146.12   76.376   34.477   0.7939   33.797   1.1299 0.6799088 1.380956 
1 1 1    6   18   15 o   23.823   1.0313  569.489   49.136  569.489   49.136   0.0000   0.0000   23.823   1.0313  ?   ?       ?      ? 
1 1 1    6   18   16 o   26.960   0.7257  728.284   39.132  728.284   39.132   0.0000   0.0000   26.960   0.7257  ?   ?       ?      ? 
1 1 1    6   18   17 o   9.0571   0.7474   84.269   13.109   91.344   17.007   73.914   20.576   9.5420   0.8912   8.5723   1.2001 0.9697218 1.494839 
1 1 1    6   18   18 o   27.098   0.6633  757.367   33.388  795.731   40.906  680.802   57.789   28.175   0.7259   26.020   1.1105 2.155178 1.326673 
1 1 1    6   18   19 o   40.987   0.7048  1690.08   49.631  1691.57   57.112  1685.48  100.306   41.078   0.6952   40.897   1.2263 0.1809311 1.409665 
1 1 1    6   18   20 o   18.063   0.5769  325.284   18.539  322.652   21.682  332.439   35.746   17.944   0.6042   18.182   0.9830 -0.2386494 1.153834 
1 1 1    6   18   21 o   46.114   0.7563  2146.96   59.889  2151.86   68.935  2131.84  120.938   46.307   0.7443   45.921   1.3168 0.3864326 1.512613 
1 1 1    6   18   22 o   22.269   0.6222  498.748   26.176  499.266   32.136  497.726   45.124   22.305   0.7204   22.233   1.0148 0.7250404E-01 1.244491 
1 1 1    6   18   23 o   23.942   0.6558  596.233   29.128  634.650   35.806  521.065   50.086   25.150   0.7119   22.735   1.1015 2.414703 1.311510 
1 1 1    6   18   24 o   3.6527   1.0181   5.2774   11.922   16.138   15.335 -11.3160   18.955   4.2181   1.4750   3.0872   1.4037 1.130944 2.036210 
1 1 1    6   18   25 o   13.951   0.6402  195.298   17.863  195.298   17.863   0.0000   0.0000   13.951   0.6402  ?   ?       ?      ? 
1 1 1    6   18   26 o   28.313   0.6106  803.941   34.574  803.941   34.574   0.0000   0.0000   28.313   0.6106  ?   ?       ?      ? 
1 1 1    6   18   27 o   20.796   0.5939  433.974   24.703  433.974   24.703   0.0000   0.0000   20.796   0.5939  ?   ?       ?      ? 
1 1 1    6   18   28 o   10.352   0.7297  107.755   15.108  107.755   15.108   0.0000   0.0000   10.352   0.7297  ?   ?       ?      ? 
1 1 1    6   18   29 o   12.529   0.6908  157.787   17.311  157.787   17.311   0.0000   0.0000   12.529   0.6908  ?   ?       ?      ? 
1 1 1    6   18   30 o   3.7051   1.4809   7.3216   16.593   7.3216   16.593   0.0000   0.0000   3.7051   1.4809  ?   ?       ?      ? 
1 1 1    6   18   31 o   15.430   0.7837  239.797   24.186  239.797   24.186   0.0000   0.0000   15.430   0.7837  ?   ?       ?      ? 
1 1 1    6   18   32 f   16.633   0.6729  284.404   21.079  294.174   26.045  265.853   35.890   17.088   0.7621   16.178   1.1092 0.9100170 1.345777 
1 1 1    6   18   33 o   17.707   0.6891  323.225   22.946  300.058   39.105  335.391   28.338   17.173   1.1385   18.240   0.7768 -1.066555 1.378297 
1 1 1    6   18   34 o   18.787   0.7014  364.750   24.614  339.293   42.498  377.601   30.195   18.231   1.1655   19.342   0.7805 -1.110699 1.402740 
1 1 1    6   18   35 o   15.683   0.7429  255.918   21.668  234.700   37.551  266.510   26.531   15.130   1.2409   16.237   0.8170 -1.106314 1.485728 
1 1 1    6   18   36 o   7.7410   1.1054   63.933   16.038   66.913   26.505   62.212   20.145   7.8280   1.7382   7.6540   1.3661 0.1740055 2.210787 
1 1 1    6   18   37 o   14.473   0.7407  213.501   20.460  217.877   34.653  211.160   25.350   14.536   1.1920   14.410   0.8796 0.1262474 1.481418 
1 1 1    6   18   38 o   8.0125   1.0589   67.229   15.864   79.717   26.540   60.287   19.788   8.5376   1.6134   7.4875   1.3720 1.050177 2.117870 
1 1 1    6   18   39 o   10.268   0.7323  108.885   14.872   89.328   20.684  129.818   21.399   9.2869   1.1136   11.248   0.9512 -1.961213 1.464550 
1 1 1    6   18   40 o   8.5060   0.8206   75.465   13.953   73.984   19.382   77.058   20.104   8.4224   1.1506   8.5895   1.1703 -0.1671181 1.641183 
1 1 1    6   18   41 o   9.1394   0.7849   87.470   13.945   63.065   19.125  115.177   20.378   7.7264   1.2377   10.552   0.9656 -2.825993 1.569745 
1 1 1    6   18   42 o   10.022   0.7162  105.222   14.288  109.243   19.548  100.610   20.936   10.253   0.9533   9.7918   1.0691 0.4609442 1.432370 
1 1 1    6   18   43 o   11.859   0.6428  146.702   15.161  126.942   20.931  168.515   21.991   10.996   0.9518   12.722   0.8643 -1.726432 1.285643 
1 1 1    6   18   44 o   9.1317   1.0180   88.742   16.368   81.126   19.141  109.466   31.575   8.6935   1.1009   9.5698   1.7126 -0.8762045 2.035914 
1 1 1    6   18   45 o   4.0747   1.1777   13.422   13.579   12.024   15.635   17.716   27.398   3.6828   1.4484   4.4667   1.8574 -0.7838922 2.355398 
1 1 1    6   18   46 f   5.7150   1.1399   42.080   13.592   45.392   17.169   36.518   22.249   6.1374   1.4259   5.2926   1.7789 0.8448586 2.279890 
1 1 1    6   19    0 o   85.660   0.9907  7363.21  169.700  7523.43  241.237  7206.27  238.767   86.584   1.3931   84.736   1.4089 1.848129 1.981332 
1 1 1    6   19    1 o   20.472   0.4566  419.079   18.636  423.577   27.520  415.270   25.328   20.572   0.6689   20.371   0.6217 0.2015858 0.9131525 
1 1 1    6   19    2 o   76.029   0.8905  5796.78  135.394  5903.24  192.958  5693.52  190.028   76.717   1.2576   75.341   1.2611 1.375671 1.781007 
1 1 1    6   19    3 o   50.055   0.6558  2508.72   65.625  2546.46   94.394  2473.42   91.300   50.419   0.9361   49.692   0.9187 0.7267075 1.311571 
1 1 1    6   19    4 o   61.084   0.7542  3739.41   92.122  3769.49  131.813  3710.69  128.799   61.323   1.0747   60.845   1.0584 0.4780006 1.508402 
1 1 1    6   19    5 o   42.416   0.5472  1811.98   45.625  1862.53   59.753  1741.31   70.654   43.135   0.6926   41.697   0.8472 1.437836 1.094316 
1 1 1    6   19    6 o   48.469   0.7469  2371.98   63.676  2391.11   74.289  2319.02  123.625   48.868   0.7601   48.070   1.2859 0.7982254 1.493733 
1 1 1    6   19    7 f   7.7448   0.6613   59.772   9.7166   59.083   11.943   61.119   16.710   7.6815   0.7774   7.8081   1.0700 -0.1265688 1.322636 
1 1 1    6   19    8 o   28.263   0.5905  812.834   29.447  827.783   34.507  772.774   56.487   28.760   0.5999   27.766   1.0172 0.9931679 1.180924 
1 1 1    6   19    9 o   39.960   0.6965  1648.14   48.207  1699.18   56.134  1504.71   94.096   41.198   0.6813   38.722   1.2150 2.476055 1.392980 
1 1 1    6   19   10 o   68.327   1.1852  4701.48  161.943  4717.75  230.649  4685.65  227.429   68.441   1.6850   68.213   1.6671 0.2281113 2.370317 
1 1 1    6   19   11 o   64.151   1.1338  4142.35  145.457  4165.48  206.795  4119.70  204.637   64.327   1.6074   63.975   1.5994 0.3523560 2.267511 
1 1 1    6   19   12 o   16.689   0.7027  279.104   23.426  282.573   34.081  275.998   32.253   16.787   1.0151   16.592   0.9720 0.1945324 1.405415 
1 1 1    6   19   13 o   26.779   0.7305  718.900   39.076  770.114   56.124  670.719   54.437   27.705   1.0129   25.852   1.0529 1.853064 1.460967 
1 1 1    6   19   14 o   20.334   0.7088  415.177   28.817  407.776   41.013  422.394   40.498   20.154   1.0175   20.515   0.9871 -0.3604164 1.417595 
1 1 1    6   19   15 o   29.641   0.7539  882.357   44.679  910.906   63.734  854.768   62.653   30.114   1.0582   29.169   1.0740 0.9446583 1.507710 
1 1 1    6   19   16 o   44.800   0.9038  2021.41   80.974  1989.93  114.573  2052.82  114.455   44.449   1.2888   45.151   1.2675 -0.7022476 1.807630 
1 1 1    6   19   17 o   19.458   0.7080  380.354   27.539  383.592   39.641  377.334   38.286   19.537   1.0145   19.379   0.9878 0.1575012 1.415983 
1 1 1    6   19   18 o   18.868   0.5733  356.565   19.138  355.739   22.343  358.841   37.082   18.843   0.5929   18.893   0.9814 -0.5029106E-01 1.146559 
1 1 1    6   19   19 o   9.6574   0.6434   89.416   11.747   81.445   14.175  106.890   20.988   9.0080   0.7868   10.307   1.0182 -1.298795 1.286767 
1 1 1    6   19   20 o   34.900   0.6268  1166.71   38.078  1111.75   43.625  1342.55   78.031   33.296   0.6551   36.504   1.0688 -3.207939 1.253608 
1 1 1    6   19   21 o   25.587   0.5896  626.886   26.021  598.968   29.692  719.330   54.030   24.444   0.6073   26.730   1.0107 -2.285955 1.179111 
1 1 1    6   19   22 o   22.568   0.6422  503.986   26.997  490.272   32.489  534.581   48.528   22.101   0.7350   23.034   1.0534 -0.9324589 1.284482 
1 1 1    6   19   23 o   15.899   0.7572  253.932   24.079  253.932   24.079   0.0000   0.0000   15.899   0.7572  ?   ?       ?      ? 
1 1 1    6   19   24 o   14.527   0.7816  212.092   22.708  212.092   22.708   0.0000   0.0000   14.527   0.7816  ?   ?       ?      ? 
1 1 1    6   19   25 o   3.8616   1.4614   11.000   15.482   11.000   15.482   0.0000   0.0000   3.8616   1.4614  ?   ?       ?      ? 
1 1 1    6   19   26 o   21.775   0.5939  475.808   25.863  475.808   25.863   0.0000   0.0000   21.775   0.5939  ?   ?       ?      ? 
1 1 1    6   19   27 o   4.5728   1.2897   21.845   12.306   21.845   12.306   0.0000   0.0000   4.5728   1.2897  ?   ?       ?      ? 
1 1 1    6   19   28 o   4.1030   1.3302   16.671   12.473   16.671   12.473   0.0000   0.0000   4.1030   1.3302  ?   ?       ?      ? 
1 1 1    6   19   29 o   3.7037   1.0643   3.0334   12.329  -4.0740   15.656   14.635   20.003   3.0229   1.3317   4.3844   1.6607 -1.361505 2.128678 
1 1 1    6   19   30 o   11.708   0.7523  137.098   16.837  132.971   20.797  144.948   28.684   11.477   0.9061   11.940   1.2012 -0.4630098 1.504634 
1 1 1    6   19   31 o   3.5222   1.0550  -0.8585   12.629  -6.6729   15.940   8.9452   20.698   2.9365   1.3155   4.1080   1.6497 -1.171474 2.109932 
1 1 1    6   19   32 o   30.957   0.5528  966.025   34.216  937.312   48.129  995.367   48.653   30.489   0.7893   31.424   0.7741 -0.9349632 1.105554 
1 1 1    6   19   33 o   12.798   0.7656  170.926   18.083  155.107   31.685  178.568   22.022   12.301   1.2879   13.294   0.8283 -0.9931450 1.531239 
1 1 1    6   19   34 o   13.472   0.7670  187.922   19.000  177.046   33.862  192.920   22.954   13.131   1.2894   13.813   0.8309 -0.6819029 1.533935 
1 1 1    6   19   35 o   23.256   0.6817  558.332   29.546  525.589   51.406  574.484   36.106   22.666   1.1340   23.846   0.7571 -1.180412 1.363497 
1 1 1    6   19   36 o   22.378   0.6622  512.894   28.298  499.867   47.324  520.144   35.304   22.093   1.0710   22.663   0.7789 -0.5697308 1.324317 
1 1 1    6   19   37 o   5.9073   1.1680   29.990   15.100   67.338   26.151   11.310   18.494   7.7944   1.7233   4.0202   1.5771 3.774148 2.336060 
1 1 1    6   19   38 o   12.383   0.6471  157.007   16.011  162.364   22.431  151.444   22.860   12.606   0.8897   12.160   0.9400 0.4463282 1.294263 
1 1 1    6   19   39 o   22.728   0.5484  525.760   24.912  501.470   34.558  552.039   35.945   22.180   0.7790   23.276   0.7722 -1.095366 1.096864 
1 1 1    6   19   40 o   5.0213   1.0767   26.342   12.540   13.037   17.347   40.904   18.148   3.9981   1.5387   6.0446   1.5065 -2.046561 2.153427 
1 1 1    6   19   41 o   11.762   0.6539  143.553   15.343  151.413   21.389  135.222   22.021   12.112   0.8829   11.412   0.9648 0.7002888 1.307842 
1 1 1    6   19   42 o   3.7722   1.0497   11.185   11.700   14.332   16.350   7.8819   16.749   3.9543   1.5005   3.5902   1.4684 0.3641410 2.099492 
1 1 1    6   19   43 o   7.6245   0.8910   63.696   12.956   46.235   17.502   84.863   19.270   6.3367   1.4166   8.9123   1.0811 -2.575605 1.782011 
1 1 1    6   19   44 o   5.1534   1.2572   27.270   14.277   20.039   16.596   47.858   28.002   4.2731   1.5306   6.0337   1.9950 -1.760585 2.514477 
1 1 1    6   19   45 o   8.8406   1.0401   88.726   15.823   84.756   18.453   99.747   30.748   8.8345   1.0444   8.8466   1.7991 -0.1210499E-01 2.080261 
1 1 1    6   19   46 o   13.030   0.8429  180.886   21.968  180.886   21.968   0.0000   0.0000   13.030   0.8429  ?   ?       ?      ? 
1 1 1    6   20    0 o   50.823   0.5998  2600.18   59.883  2660.70   78.209  2514.43   93.097   51.549   0.7586   50.097   0.9292 1.452728 1.199502 
1 1 1    6   20    1 o   26.969   0.4364  726.433   23.346  716.503   30.984  739.476   35.510   26.758   0.5790   27.181   0.6532 -0.4228230 0.8728724 
1 1 1    6   20    2 f   27.021   0.5300  729.689   26.210  727.695   31.271  734.396   48.054   26.966   0.5798   27.076   0.8874 -0.1102924 1.060033 
1 1 1    6   20    3 f   46.559   0.7104  2190.04   58.767  2210.96   68.980  2134.68  112.229   46.992   0.7339   46.126   1.2166 0.8666077 1.420803 
1 1 1    6   20    4 o   17.300   0.5026  301.464   16.141  304.639   19.542  294.646   28.634   17.448   0.5600   17.151   0.8347 0.2961349 1.005198 
1 1 1    6   20    5 o   34.174   0.6085  1184.96   37.136  1203.92   43.796  1136.45   70.054   34.681   0.6314   33.668   1.0404 1.013252 1.216983 
1 1 1    6   20    6 o   54.599   0.7978  2988.75   76.831  2986.78   89.580  2994.24  149.424   54.606   0.8202   54.593   1.3685 0.1306915E-01 1.595520 
1 1 1    6   20    7 o   21.345   0.5422  465.464   20.853  478.158   24.807  434.888   38.499   21.858   0.5675   20.831   0.9241 1.026566 1.084388 
1 1 1    6   20    8 o   45.142   0.6967  2005.98   55.880  1964.05   65.105  2123.29  108.898   44.287   0.7350   45.996   1.1838 -1.709446 1.393405 
1 1 1    6   20    9 o   84.054   1.1402  7130.22  166.451  7147.12  192.663  7080.45  330.540   84.395   1.1414   83.713   1.9742 0.6814194 2.280455 
1 1 1    6   20   10 o   73.856   1.0394  5555.55  132.739  5623.30  153.688  5356.59  263.359   74.873   1.0263   72.839   1.8078 2.033577 2.078835 
1 1 1    6   20   11 o   9.3047   0.6465   85.609   11.258   83.458   13.610   90.268   20.034   9.1268   0.7456   9.4826   1.0564 -0.3558369 1.293013 
1 1 1    6   20   12 o   61.963   0.9536  3854.62  111.912  3830.05  137.516  3902.79  192.576   61.740   1.1137   62.186   1.5484 -0.4457932 1.907295 
1 1 1    6   20   13 o   52.871   0.8634  2826.81   86.164  2857.50  105.968  2766.94  148.022   53.350   0.9932   52.391   1.4127 0.9581337 1.726831 
1 1 1    6   20   14 o   32.490   0.6603  1048.88   40.917  1024.97   50.469  1094.74   69.895   31.972   0.7893   33.007   1.0588 -1.034700 1.320600 
1 1 1    6   20   15 o   25.528   0.7273  655.042   37.128  651.036   52.932  658.923   52.093   25.450   1.0399   25.606   1.0172 -0.1565228 1.454677 
1 1 1    6   20   16 o   11.384   0.8302  130.714   18.829  132.522   25.632  128.595   27.751   11.474   1.1170   11.294   1.2285 0.1791544 1.660416 
1 1 1    6   20   17 o   43.691   0.8951  1927.95   78.107  1804.90  110.106  2052.61  110.818   42.275   1.3023   45.107   1.2284 -2.832081 1.790196 
1 1 1    6   20   18 o   30.743   0.7710  953.434   47.221  848.970   66.238  1061.39   67.337   29.018   1.1413   32.469   1.0369 -3.451017 1.542054 
1 1 1    6   20   19 o   32.020   1.0919  1033.52   69.926  1033.52   69.926   0.0000   0.0000   32.020   1.0919  ?   ?       ?      ? 
1 1 1    6   20   20 o   25.253   1.0247  642.125   51.752  642.125   51.752   0.0000   0.0000   25.253   1.0247  ?   ?       ?      ? 
1 1 1    6   20   21 o   47.731   1.3219  2307.22  126.194  2307.22  126.194   0.0000   0.0000   47.731   1.3219  ?   ?       ?      ? 
1 1 1    6   20   22 o   24.532   1.0274  607.085   50.406  607.085   50.406   0.0000   0.0000   24.532   1.0274  ?   ?       ?      ? 
1 1 1    6   20   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   20   24 f   17.262   1.0417  300.679   35.964  300.679   35.964   0.0000   0.0000   17.262   1.0417  ?   ?       ?      ? 
1 1 1    6   20   25 o   11.151   0.8051  134.617   16.450  153.393   20.547  101.091   27.455   12.342   0.8324   9.9596   1.3783 2.382628 1.610150 
1 1 1    6   20   26 o   21.492   0.5906  463.592   25.387  463.592   25.387   0.0000   0.0000   21.492   0.5906  ?   ?       ?      ? 
1 1 1    6   20   27 o   30.959   0.6274  962.592   38.848  962.592   38.848   0.0000   0.0000   30.959   0.6274  ?   ?       ?      ? 
1 1 1    6   20   28 o   13.037   0.6753  170.842   17.608  170.842   17.608   0.0000   0.0000   13.037   0.6753  ?   ?       ?      ? 
1 1 1    6   20   29 o   14.638   0.6375  213.772   16.131  211.305   18.566  221.368   32.582   14.502   0.6401   14.774   1.1027 -0.2724361 1.275007 
1 1 1    6   20   30 o   13.810   0.7086  191.619   18.692  188.055   23.126  198.333   31.743   13.651   0.8470   13.969   1.1362 -0.3178282 1.417170 
1 1 1    6   20   31 o   17.331   0.6549  296.446   21.608  280.957   26.442  327.586   37.492   16.692   0.7920   17.969   1.0432 -1.277348 1.309823 
1 1 1    6   20   32 o   11.758   0.6379  139.764   14.964  153.607   21.556  126.888   20.791   12.323   0.8746   11.192   0.9288 1.131062 1.275769 
1 1 1    6   20   33 o   16.491   0.6933  272.740   21.396  285.887   37.981  266.628   25.896   16.736   1.1347   16.246   0.7970 0.4901886 1.386623 
1 1 1    6   20   34 o   13.348   0.7376  172.384   18.580  209.673   33.396  155.668   22.360   14.308   1.1670   12.387   0.9025 1.920765 1.475290 
1 1 1    6   20   35 o   32.975   0.6852  1099.71   43.088  1136.41   73.361  1080.38   53.240   33.301   1.1015   32.649   0.8153 0.6525764 1.370411 
1 1 1    6   20   36 o   3.9307   1.1422   5.2929   13.210   15.342   24.811   1.3174   15.605   4.6210   1.8223   3.2405   1.3778 1.380495 2.284496 
1 1 1    6   20   37 o   11.036   0.8279  130.820   16.741  113.757   29.235  139.146   20.420   10.395   1.4062   11.678   0.8743 -1.282499 1.655859 
1 1 1    6   20   38 o   9.5680   0.7455   94.955   14.216  103.272   20.043   86.537   20.167   10.006   1.0015   9.1298   1.1045 0.8765535 1.490939 
1 1 1    6   20   39 o   12.826   0.6352  169.133   16.244  152.458   22.734  186.529   23.220   12.166   0.9343   13.487   0.8609 -1.320688 1.270450 
1 1 1    6   20   40 o   8.8083   0.7720   81.252   13.599   81.135   19.086   81.371   19.381   8.8048   1.0838   8.8118   1.0997 -0.7002831E-02 1.544041 
1 1 1    6   20   41 f   13.313   0.6114  183.159   16.253  169.724   22.460  197.927   23.548   12.795   0.8777   13.831   0.8512 -1.036766 1.222703 
1 1 1    6   20   42 o   2.4776   0.8307 -16.5389   11.122 -21.9949   15.780 -11.1532   15.678   2.3217   1.1218   2.6335   1.2256 -0.3117428 1.661485 
1 1 1    6   20   43 o   7.4352   0.9090   63.544   12.804   76.360   17.436   48.542   18.863   8.4545   1.0311   6.4159   1.4974 2.038624 1.818057 
1 1 1    6   20   44 o   10.728   0.8865  126.083   16.917  122.763   19.824  134.981   32.453   10.737   0.9232   10.720   1.5136 0.1656437E-01 1.772953 
1 1 1    6   20   45 o   4.6250   1.0614   26.886   14.349   43.091   16.860 -15.6854   27.326   5.9415   1.4350   3.3084   1.5643 2.633133 2.122799 
1 1 1    6   21    0 o   16.651   0.4836  283.050   14.793  291.944   17.860  263.616   26.400   17.080   0.5228   16.222   0.8137 0.8578949 0.9671643 
1 1 1    6   21    1 o   25.681   0.5201  666.146   24.378  674.622   29.144  646.398   44.485   25.963   0.5613   25.399   0.8757 0.5636349 1.040139 
1 1 1    6   21    2 o   13.116   0.4859  171.932   12.066  171.300   14.827  173.171   20.759   13.083   0.5667   13.149   0.7894 -0.6612015E-01 0.9717194 
1 1 1    6   21    3 o   50.547   0.7430  2560.86   66.876  2559.17   78.398  2565.37  128.149   50.549   0.7755   50.545   1.2677 0.4123688E-02 1.486049 
1 1 1    6   21    4 o   36.049   0.6098  1308.14   39.536  1316.04   46.711  1288.18   74.242   36.258   0.6441   35.841   1.0357 0.4164085 1.219674 
1 1 1    6   21    5 o   10.513   0.5284  110.345   10.679  109.466   13.346  111.908   17.806   10.457   0.6382   10.569   0.8424 -0.1117363 1.056824 
1 1 1    6   21    6 o   30.119   0.5791  922.614   31.286  940.674   37.032  877.588   58.472   30.654   0.6040   29.583   0.9883 1.071474 1.158248 
1 1 1    6   21    7 o   44.883   0.7074  2033.99   56.071  2049.13   65.552  1992.71  108.240   45.230   0.7247   44.536   1.2152 0.6938629 1.414860 
1 1 1    6   21    8 o   38.865   0.6497  1505.67   44.923  1494.67   52.549  1535.53   86.583   38.629   0.6802   39.101   1.1072 -0.4716873 1.299411 
1 1 1    6   21    9 o   11.012   0.5821  123.191   11.914  126.092   14.490  117.137   20.933   11.220   0.6457   10.804   0.9688 0.4165134 1.164261 
1 1 1    6   21   10 f   16.990   0.5549  298.281   16.896  310.476   20.109  269.000   31.159   17.609   0.5710   16.372   0.9516 1.237116 1.109764 
1 1 1    6   21   11 o   48.722   0.7598  2392.80   64.583  2400.85   74.939  2369.55  127.326   48.939   0.7656   48.505   1.3125 0.4342995 1.519508 
1 1 1    6   21   12 o   19.818   0.6090  395.339   23.058  398.426   28.710  389.728   38.704   19.938   0.7200   19.699   0.9824 0.2384129 1.217966 
1 1 1    6   21   13 o   47.952   0.8057  2310.14   73.162  2302.01   89.947  2326.03  125.769   47.876   0.9394   48.028   1.3093 -0.1519470 1.611441 
1 1 1    6   21   14 o   16.366   0.6052  257.578   19.075  230.161   23.488  310.687   32.690   15.146   0.7754   17.585   0.9295 -2.438838 1.210418 
1 1 1    6   21   15 o   19.601   0.7071  385.301   27.720  385.301   27.720   0.0000   0.0000   19.601   0.7071  ?   ?       ?      ? 
1 1 1    6   21   16 o   17.761   0.7055  316.448   25.061  316.448   25.061   0.0000   0.0000   17.761   0.7055  ?   ?       ?      ? 
1 1 1    6   21   17 o   10.301   0.8258  106.596   17.012  106.596   17.012   0.0000   0.0000   10.301   0.8258  ?   ?       ?      ? 
1 1 1    6   21   18 o   26.198   0.5945  687.911   31.150  687.911   31.150   0.0000   0.0000   26.198   0.5945  ?   ?       ?      ? 
1 1 1    6   21   19 o   13.805   0.6226  191.096   17.190  191.096   17.190   0.0000   0.0000   13.805   0.6226  ?   ?       ?      ? 
1 1 1    6   21   20 o   14.746   0.6061  218.074   17.875  218.074   17.875   0.0000   0.0000   14.746   0.6061  ?   ?       ?      ? 
1 1 1    6   21   21 o   25.548   0.5759  616.144   25.563  578.932   29.184  738.790   52.982   24.024   0.6074   27.072   0.9786 -3.048056 1.151737 
1 1 1    6   21   22 o   15.575   0.7633  244.170   23.684  238.353   31.945  251.269   35.293   15.375   1.0389   15.775   1.1186 -0.4006815 1.526612 
1 1 1    6   21   23 o   13.723   1.1986  190.793   32.899   0.0000   0.0000  190.793   32.899  ?   ?    13.723   1.1986      ?      ? 
1 1 1    6   21   24 o   24.776   1.0874  621.211   53.883   0.0000   0.0000  621.211   53.883  ?   ?    24.776   1.0874      ?      ? 
1 1 1    6   21   25 o   16.299   1.1424  269.323   37.240   0.0000   0.0000  269.323   37.240  ?   ?    16.299   1.1424      ?      ? 
1 1 1    6   21   26 o   18.092   1.0134  331.020   36.669  331.020   36.669   0.0000   0.0000   18.092   1.0134  ?   ?       ?      ? 
1 1 1    6   21   27 o   24.146   1.0145  589.797   48.991  589.797   48.991   0.0000   0.0000   24.146   1.0145  ?   ?       ?      ? 
1 1 1    6   21   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   21   29 o   26.472   1.0820  711.274   57.286   0.0000   0.0000  711.274   57.286  ?   ?    26.472   1.0820      ?      ? 
1 1 1    6   21   30 o   31.377   1.1351  1001.49   71.230   0.0000   0.0000  1001.49   71.230  ?   ?    31.377   1.1351      ?      ? 
1 1 1    6   21   31 o   22.561   0.6608  526.895   27.907  482.349   47.786  549.951   34.379   21.766   1.0977   23.356   0.7360 -1.590015 1.321608 
1 1 1    6   21   32 o   4.8511   1.1610   15.422   13.106   42.067   24.627   4.8950   15.480   6.2517   1.8437   3.4505   1.4115 2.801231 2.322036 
1 1 1    6   21   33 o   14.938   0.7120  224.422   19.741  234.493   35.549  219.932   23.737   15.130   1.1748   14.746   0.8049 0.3837957 1.424086 
1 1 1    6   21   34 o   14.911   0.8047  225.234   23.998   0.0000   0.0000  225.234   23.998  ?   ?    14.911   0.8047      ?      ? 
1 1 1    6   21   35 o   21.054   0.6523  452.953   26.044  449.849   44.407  454.580   32.155   20.931   1.0608   21.176   0.7592 -0.2449493 1.304502 
1 1 1    6   21   36 f   25.254   0.6601  658.795   31.516  631.817   53.557  673.085   38.980   24.758   1.0816   25.751   0.7569 -0.9926281 1.320131 
1 1 1    6   21   37 f   13.214   0.7431  184.054   18.380  169.872   31.456  191.405   22.648   12.737   1.2348   13.691   0.8271 -0.9538622 1.486206 
1 1 1    6   21   38 o   11.000   0.6497  124.949   14.214  110.889   20.199  138.744   20.007   10.366   0.9743   11.635   0.8598 -1.269095 1.299434 
1 1 1    6   21   39 o   6.7779   0.9431   49.766   12.474   68.989   18.378   33.346   16.985   8.1075   1.1334   5.4483   1.5077 2.659238 1.886188 
1 1 1    6   21   40 o   3.2163   0.9574   1.7118   10.662   9.6922   15.955  -4.7266   14.331   3.6633   1.4560   2.7693   1.2434 0.8940773 1.914706 
1 1 1    6   21   41 o   14.445   0.5831  216.797   16.796  196.574   23.552  237.725   23.959   13.738   0.8572   15.153   0.7906 -1.414950 1.166107 
1 1 1    6   21   42 o   3.4914   0.9678   5.8885   11.089   20.041   15.275  -9.8801   16.123   4.2710   1.4733   2.7118   1.2555 1.559258 1.935688 
1 1 1    6   21   43 o   7.1742   0.8873   57.986   12.368   49.234   17.107   67.570   17.901   6.4976   1.3600   7.8508   1.1401 -1.353144 1.774678 
1 1 1    6   21   44 o   3.2975   1.0521  -5.6933   13.244 -12.9644   15.647   12.673   24.869   2.5153   1.1876   4.0798   1.7370 -1.564538 2.104209 
1 1 1    6   22    0 o   13.404   0.5374  201.062   12.420  231.180   14.993  135.180   22.174   15.198   0.4932   11.609   0.9550 3.589374 1.074895 
1 1 1    6   22    1 o   17.246   0.4693  291.971   15.190  281.410   18.368  314.826   27.019   16.767   0.5477   17.726   0.7621 -0.9591007 0.9385486 
1 1 1    6   22    2 o   8.1441   0.5886   70.848   8.8124   80.182   10.993   54.061   14.742   8.9485   0.6142   7.3396   1.0043 1.608857 1.177206 
1 1 1    6   22    3 o   48.667   0.7285  2392.02   63.034  2409.31   73.978  2346.19  120.422   49.034   0.7544   48.301   1.2466 0.7331200 1.457059 
1 1 1    6   22    4 o   12.858   0.4874  163.234   11.993  157.730   14.815  173.696   20.426   12.551   0.5902   13.164   0.7758 -0.6136065 0.9747785 
1 1 1    6   22    5 o   29.062   0.5498  842.924   29.184  837.677   34.739  855.508   53.798   28.922   0.6006   29.201   0.9212 -0.2786217 1.099643 
1 1 1    6   22    6 o   36.420   0.6330  1360.95   40.942  1398.78   48.281  1264.10   77.246   37.369   0.6460   35.471   1.0889 1.898319 1.266070 
1 1 1    6   22    7 o   45.628   0.7080  2090.34   57.292  2090.24   67.020  2090.62  110.413   45.669   0.7338   45.588   1.2110 0.8158112E-01 1.415952 
1 1 1    6   22    8 o   20.697   0.5187  417.443   19.709  400.482   23.366  459.261   36.690   19.998   0.5842   21.397   0.8573 -1.399492 1.037481 
1 1 1    6   22    9 o   30.867   0.5814  940.710   32.196  922.435   37.748  989.486   61.671   30.345   0.6220   31.388   0.9824 -1.043015 1.162727 
1 1 1    6   22   10 o   37.587   0.6652  1415.76   50.003  1415.76   50.003   0.0000   0.0000   37.587   0.6652  ?   ?       ?      ? 
1 1 1    6   22   11 o   5.3659   1.2762   30.195   13.496   30.195   13.496   0.0000   0.0000   5.3659   1.2762  ?   ?       ?      ? 
1 1 1    6   22   12 o   15.753   0.7359  248.924   23.185  248.924   23.185   0.0000   0.0000   15.753   0.7359  ?   ?       ?      ? 
1 1 1    6   22   13 o   16.444   0.7287  271.274   23.965  271.274   23.965   0.0000   0.0000   16.444   0.7287  ?   ?       ?      ? 
1 1 1    6   22   14 o   32.770   0.7676  1077.88   50.309  1077.88   50.309   0.0000   0.0000   32.770   0.7676  ?   ?       ?      ? 
1 1 1    6   22   15 o   48.972   0.9409  2412.51   92.159  2412.51   92.159   0.0000   0.0000   48.972   0.9409  ?   ?       ?      ? 
1 1 1    6   22   16 o   9.9047   0.8615   98.583   17.066   98.583   17.066   0.0000   0.0000   9.9047   0.8615  ?   ?       ?      ? 
1 1 1    6   22   17 o   30.442   0.5981  898.703   31.884  865.994   36.723  998.853   64.258   29.389   0.6248   31.494   1.0202 -2.105042 1.196273 
1 1 1    6   22   18 o   19.290   0.5879  369.500   19.541  365.149   22.448  383.114   39.704   19.084   0.5881   19.497   1.0182 -0.4128647 1.175868 
1 1 1    6   22   19 o   25.073   0.5955  624.699   25.761  617.278   29.613  647.781   52.228   24.808   0.5969   25.339   1.0306 -0.5308628 1.190939 
1 1 1    6   22   20 o   24.213   0.5824  578.194   24.505  567.067   28.220  612.307   49.410   23.780   0.5934   24.647   1.0024 -0.8667583 1.164817 
1 1 1    6   22   21 o   33.791   0.6435  1138.80   37.532  1128.38   43.184  1170.99   75.881   33.535   0.6439   34.048   1.1143 -0.5129204 1.286983 
1 1 1    6   22   22 o   34.268   0.6399  1148.87   37.839  1116.17   43.341  1253.70   77.598   33.339   0.6500   35.196   1.1024 -1.856976 1.279732 
1 1 1    6   22   23 o   7.2196   1.0520   60.577   13.852   71.198   16.803   38.051   24.472   8.3950   1.0008   6.0443   1.8507 2.350678 2.103940 
1 1 1    6   22   24 f   29.796   0.6490  862.599   36.522  800.859   44.147  996.488   65.012   28.206   0.7826   31.386   1.0357 -3.179680 1.298095 
1 1 1    6   22   25 o   13.524   0.7146  176.871   18.053  163.658   21.585  207.638   32.937   12.742   0.8470   14.305   1.1512 -1.562702 1.429233 
1 1 1    6   22   26 o   6.7735   1.3150   48.304   17.172   48.304   17.172   0.0000   0.0000   6.7735   1.3150  ?   ?       ?      ? 
1 1 1    6   22   27 o   15.264   0.6352  234.096   19.392  234.096   19.392   0.0000   0.0000   15.264   0.6352  ?   ?       ?      ? 
1 1 1    6   22   28 o   6.8202   1.3020   49.032   17.112   49.032   17.112   0.0000   0.0000   6.8202   1.3020  ?   ?       ?      ? 
1 1 1    6   22   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   22   30 o   19.862   1.0791  401.476   42.864   0.0000   0.0000  401.476   42.864  ?   ?    19.862   1.0791      ?      ? 
1 1 1    6   22   31 o   19.843   0.7496  397.290   29.750   0.0000   0.0000  397.290   29.750  ?   ?    19.843   0.7496      ?      ? 
1 1 1    6   22   32 o   13.432   0.8303  182.623   22.306   0.0000   0.0000  182.623   22.306  ?   ?    13.432   0.8303      ?      ? 
1 1 1    6   22   33 o   8.6801   1.0625   77.057   18.445   0.0000   0.0000   77.057   18.445  ?   ?    8.6801   1.0625      ?      ? 
1 1 1    6   22   34 o   5.8869   1.4184   37.671   16.502   0.0000   0.0000   37.671   16.502  ?   ?    5.8869   1.4184      ?      ? 
1 1 1    6   22   35 o   5.3251   1.5074   30.912   16.779   0.0000   0.0000   30.912   16.779  ?   ?    5.3251   1.5074      ?      ? 
1 1 1    6   22   36 o   2.6635   1.2161  -8.2423   14.413   0.0000   0.0000  -8.2423   14.413  ?   ?    2.6635   1.2161      ?      ? 
1 1 1    6   22   37 o   3.3393   1.3802   4.7108   14.996   0.0000   0.0000   4.7108   14.996  ?   ?    3.3393   1.3802      ?      ? 
1 1 1    6   22   38 o   7.9982   1.0945   66.876   17.507   0.0000   0.0000   66.876   17.507  ?   ?    7.9982   1.0945      ?      ? 
1 1 1    6   22   39 o   6.9176   0.9120   54.168   12.030   36.958   17.585   69.308   16.493   5.6928   1.5171   8.1425   1.0128 -2.449722 1.824064 
1 1 1    6   22   40 o   3.3663   0.9470   3.6387   10.504   18.098   15.314  -9.2083   14.435   4.1541   1.4722   2.5785   1.1917 1.575626 1.894051 
1 1 1    6   22   41 o   3.5865   1.0034   10.209   10.679   11.430   15.184   9.0141   15.023   3.6672   1.4317   3.5057   1.4063 0.1615016 2.006835 
1 1 1    6   22   42 o   11.498   0.6317  139.828   14.498  129.388   20.387  150.509   20.621   11.042   0.9232   11.953   0.8626 -0.9110031 1.263422 
1 1 1    6   22   43 o   5.2480   1.0040   32.675   11.397   47.400   16.580   19.483   15.693   6.3447   1.3482   4.1513   1.4882 2.193376 2.008074 
1 1 1    6   23    0 f   4.5009   0.7599   22.257   6.6650   25.705   8.0860   14.950   11.771   5.0633   0.7985   3.9385   1.2931 1.124752 1.519728 
1 1 1    6   23    1 o   17.988   0.4929  335.056   16.129  352.064   19.444  297.526   28.883   18.753   0.5184   17.224   0.8385 1.529251 0.9857970 
1 1 1    6   23    2 o   35.826   0.5928  1275.23   38.492  1259.06   45.502  1315.93   72.182   35.452   0.6417   36.199   0.9970 -0.7470703 1.185687 
1 1 1    6   23    3 o   5.6650   0.7505   33.866   7.7489   35.744   9.4795   30.085   13.453   5.9704   0.7939   5.3597   1.2738 0.6107917 1.500903 
1 1 1    6   23    4 o   37.385   0.6069  1376.00   41.256  1340.70   48.734  1465.28   77.503   36.579   0.6661   38.192   1.0147 -1.612129 1.213791 
1 1 1    6   23    5 o   16.472   0.4786  261.175   14.961  240.259   18.148  305.542   26.432   15.488   0.5859   17.457   0.7571 -1.968664 0.9572858 
1 1 1    6   23    6 o   13.878   0.5838  192.902   16.204  192.902   16.204   0.0000   0.0000   13.878   0.5838  ?   ?       ?      ? 
1 1 1    6   23    7 o   16.151   0.5651  261.272   18.253  261.272   18.253   0.0000   0.0000   16.151   0.5651  ?   ?       ?      ? 
1 1 1    6   23    8 o   13.066   0.5944  171.055   15.532  171.055   15.532   0.0000   0.0000   13.066   0.5944  ?   ?       ?      ? 
1 1 1    6   23    9 o   49.593   0.7745  2467.78   76.817  2467.78   76.817   0.0000   0.0000   49.593   0.7745  ?   ?       ?      ? 
1 1 1    6   23   10 o   10.701   0.6489  114.802   13.887  114.802   13.887   0.0000   0.0000   10.701   0.6489  ?   ?       ?      ? 
1 1 1    6   23   11 o   9.8257   0.8339   96.962   16.388   96.962   16.388   0.0000   0.0000   9.8257   0.8339  ?   ?       ?      ? 
1 1 1    6   23   12 o   18.680   0.7221  350.154   26.978  350.154   26.978   0.0000   0.0000   18.680   0.7221  ?   ?       ?      ? 
1 1 1    6   23   13 o   24.859   0.6058  613.866   28.976  595.665   36.078  646.943   48.636   24.361   0.7405   25.357   0.9590 -0.9953423 1.211635 
1 1 1    6   23   14 o   23.496   0.5985  547.423   26.741  532.000   32.836  577.792   46.079   23.027   0.7130   23.965   0.9614 -0.9379501 1.196935 
1 1 1    6   23   15 o   28.775   0.6284  819.015   34.324  791.187   42.012  874.883   59.528   28.074   0.7482   29.476   1.0098 -1.401505 1.256770 
1 1 1    6   23   16 f   29.982   0.6407  892.037   36.389  866.625   44.495  943.358   63.233   29.374   0.7574   30.590   1.0336 -1.215494 1.281357 
1 1 1    6   23   17 o   35.210   0.6257  1204.54   38.746  1159.65   44.728  1339.52   77.556   33.992   0.6579   36.427   1.0645 -2.435043 1.251433 
1 1 1    6   23   18 o   22.461   0.5797  497.384   22.593  487.717   25.999  527.201   45.662   22.053   0.5895   22.868   0.9984 -0.8152580 1.159385 
1 1 1    6   23   19 o   21.549   0.5630  437.482   21.256  409.149   24.354  528.078   43.550   20.199   0.6029   22.899   0.9509 -2.699997 1.125931 
1 1 1    6   23   20 o   21.145   0.5557  419.346   20.636  389.604   23.649  514.297   42.254   19.705   0.6001   22.585   0.9355 -2.880007 1.111379 
1 1 1    6   23   21 o   4.9103   0.9913   22.641   9.5953   18.167   11.428   33.329   17.664   4.2052   1.2598   5.6153   1.5308 -1.410049 1.982535 
1 1 1    6   23   22 o   5.7215   0.9538   35.807   10.366   39.345   12.422   27.694   18.809   6.2401   0.9953   5.2030   1.6274 1.037111 1.907652 
1 1 1    6   23   23 o   24.639   0.5856  583.990   24.959  558.407   28.527  667.505   51.542   23.583   0.6048   25.695   1.0030 -2.111502 1.171210 
1 1 1    6   23   24 o   16.987   0.6476  278.018   20.820  253.117   25.152  332.210   37.105   15.854   0.7933   18.121   1.0238 -2.266701 1.295177 
1 1 1    6   23   25 o   5.8219   1.1410   38.351   14.006   46.591   16.942   20.561   24.894   6.6478   1.3208   4.9961   1.8609 1.651746 2.282000 
1 1 1    6   23   26 o   36.182   0.6953  1284.82   47.464  1210.94   57.462  1443.48   84.206   34.654   0.8291   37.709   1.1165 -3.054817 1.390677 
1 1 1    6   23   27 o   18.989   0.7505  363.279   28.503  363.279   28.503   0.0000   0.0000   18.989   0.7505  ?   ?       ?      ? 
1 1 1    6   23   28 o   20.872   0.7469  438.976   31.177  438.976   31.177   0.0000   0.0000   20.872   0.7469  ?   ?       ?      ? 
1 1 1    6   23   29 o   14.386   0.8198  209.095   23.588  209.095   23.588   0.0000   0.0000   14.386   0.8198  ?   ?       ?      ? 
1 1 1    6   23   30 o   19.195   0.5321  372.096   20.414  358.162   28.983  385.817   28.759   18.834   0.7694   19.556   0.7353 -0.7217350 1.064262 
1 1 1    6   23   31 f   16.401   0.5551  272.255   18.190  264.288   26.092  279.789   25.372   16.163   0.8072   16.640   0.7624 -0.4776134 1.110284 
1 1 1    6   23   32 o   11.451   0.8442  143.810   17.074  114.453   30.850  156.773   20.500   10.468   1.4736   12.435   0.8243 -1.966917 1.688490 
1 1 1    6   23   33 o   13.222   0.7735  186.046   18.423  164.561   33.329  195.499   22.107   12.567   1.3261   13.877   0.7965 -1.310579 1.546917 
1 1 1    6   23   34 o   24.793   0.6558  633.400   30.732  613.097   52.386  644.053   37.948   24.395   1.0737   25.191   0.7532 -0.7968311 1.311563 
1 1 1    6   23   35 o   9.7746   0.8934  103.410   15.752   92.028   28.380  108.478   18.937   9.2665   1.5314   10.283   0.9208 -1.016277 1.786870 
1 1 1    6   23   36 o   10.711   0.9040  117.847   19.366   0.0000   0.0000  117.847   19.366  ?   ?    10.711   0.9040      ?      ? 
1 1 1    6   23   37 f   4.2652   1.4652   18.638   15.100   0.0000   0.0000   18.638   15.100  ?   ?    4.2652   1.4652      ?      ? 
1 1 1    6   23   38 f   5.9815   1.3808   40.075   16.183   0.0000   0.0000   40.075   16.183  ?   ?    5.9815   1.3808      ?      ? 
1 1 1    6   23   39 o   13.432   0.8181  187.029   21.978   0.0000   0.0000  187.029   21.978  ?   ?    13.432   0.8181      ?      ? 
1 1 1    6   23   40 o   3.9734   1.4428   16.111   14.808   0.0000   0.0000   16.111   14.808  ?   ?    3.9734   1.4428      ?      ? 
1 1 1    6   23   41 o   4.5242   1.4832   23.759   15.489   0.0000   0.0000   23.759   15.489  ?   ?    4.5242   1.4832      ?      ? 
1 1 1    6   23   42 o   4.8774   1.4663   28.711   15.462   0.0000   0.0000   28.711   15.462  ?   ?    4.8774   1.4663      ?      ? 
1 1 1    6   23   43 o   8.1108   1.0698   72.710   17.355   0.0000   0.0000   72.710   17.355  ?   ?    8.1108   1.0698      ?      ? 
1 1 1    6   24    0 o   9.4703   0.5349   84.828   9.2266   78.292   10.803  102.452   17.739   8.8395   0.6111   10.101   0.8781 -1.261641 1.069762 
1 1 1    6   24    1 o   43.711   0.7024  1915.76   61.402  1915.76   61.402   0.0000   0.0000   43.711   0.7024  ?   ?       ?      ? 
1 1 1    6   24    2 f   45.787   0.7235  2102.48   66.258  2102.48   66.258   0.0000   0.0000   45.787   0.7235  ?   ?       ?      ? 
1 1 1    6   24    3 o   19.952   0.5464  398.737   21.802  398.737   21.802   0.0000   0.0000   19.952   0.5464  ?   ?       ?      ? 
1 1 1    6   24    4 o   23.053   0.5607  532.393   25.850  532.393   25.850   0.0000   0.0000   23.053   0.5607  ?   ?       ?      ? 
1 1 1    6   24    5 o   37.446   0.6601  1405.74   49.434  1405.74   49.434   0.0000   0.0000   37.446   0.6601  ?   ?       ?      ? 
1 1 1    6   24    6 o   32.867   0.6291  1082.76   41.352  1082.76   41.352   0.0000   0.0000   32.867   0.6291  ?   ?       ?      ? 
1 1 1    6   24    7 o   26.000   0.5840  677.420   30.366  677.420   30.366   0.0000   0.0000   26.000   0.5840  ?   ?       ?      ? 
1 1 1    6   24    8 o   17.157   0.5098  294.305   16.181  292.641   19.456  298.040   29.140   17.089   0.5693   17.224   0.8459 -0.1353550 1.019618 
1 1 1    6   24    9 o   23.972   0.5411  579.505   23.486  583.071   27.878  570.784   43.596   24.120   0.5779   23.825   0.9149 0.2953587 1.082160 
1 1 1    6   24   10 o   24.692   0.5363  599.445   24.074  582.559   28.419  642.359   45.305   24.108   0.5894   25.277   0.8962 -1.168486 1.072632 
1 1 1    6   24   11 o   4.4143   0.9685   19.710   9.4311   21.101   12.528   17.891   14.328   4.5214   1.3098   4.3071   1.4272 0.2143726 1.937095 
1 1 1    6   24   12 o   13.444   0.5836  175.411   15.390  151.056   19.570  214.887   24.915   12.264   0.7978   14.624   0.8519 -2.359150 1.167161 
1 1 1    6   24   13 o   21.861   0.5908  483.033   24.915  490.896   31.478  469.846   40.764   22.116   0.7117   21.607   0.9433 0.5091400 1.181665 
1 1 1    6   24   14 o   52.030   0.8392  2722.18   82.770  2690.14  101.689  2785.07  142.480   51.669   0.9840   52.392   1.3598 -0.7229767 1.678471 
1 1 1    6   24   15 o   25.810   0.6096  658.302   29.995  632.185   36.844  709.631   51.652   25.086   0.7343   26.533   0.9734 -1.446854 1.219291 
1 1 1    6   24   16 f   37.598   0.7200  1443.67   50.658  1479.27   62.024  1372.33   87.795   38.361   0.8084   36.836   1.1917 1.524960 1.440039 
1 1 1    6   24   17 o   15.766   0.5683  241.191   15.857  231.892   18.363  268.455   31.442   15.206   0.6038   16.325   0.9630 -1.118877 1.136641 
1 1 1    6   24   18 o   23.365   0.5652  532.351   23.253  514.682   26.885  584.812   46.327   22.650   0.5935   24.080   0.9620 -1.430004 1.130305 
1 1 1    6   24   19 o   13.957   0.6338  200.543   15.057  204.516   17.341  188.370   30.354   14.274   0.6074   13.640   1.1127 0.6345673 1.267679 
1 1 1    6   24   20 o   25.624   0.5735  630.224   25.728  599.690   29.558  725.677   52.260   24.442   0.6046   26.807   0.9748 -2.364275 1.147072 
1 1 1    6   24   21 f   10.016   0.7606  102.729   12.628  103.676   14.346   99.470   26.613   10.155   0.7064   9.8766   1.3473 0.2780828 1.521212 
1 1 1    6   24   22 o   37.911   0.6779  1443.51   44.257  1435.41   50.919  1468.52   89.488   37.792   0.6737   38.031   1.1765 -0.2387505 1.355754 
1 1 1    6   24   23 o   11.626   0.6533  133.910   13.443  131.052   15.632  142.025   26.339   11.417   0.6846   11.834   1.1128 -0.4168568 1.306534 
1 1 1    6   24   24 o   13.186   0.6992  168.422   17.436  154.495   21.069  198.682   31.057   12.377   0.8511   13.995   1.1096 -1.617687 1.398429 
1 1 1    6   24   25 o   13.207   0.6983  165.777   17.510  144.812   21.139  211.613   31.256   11.975   0.8826   14.440   1.0823 -2.465219 1.396561 
1 1 1    6   24   26 o   17.868   0.6948  331.252   22.827  344.760   27.676  302.505   40.372   18.499   0.7480   17.236   1.1711 1.262693 1.389640 
1 1 1    6   24   27 o   38.236   0.6754  1471.57   51.651  1471.57   51.651   0.0000   0.0000   38.236   0.6754  ?   ?       ?      ? 
1 1 1    6   24   28 o   22.552   0.7473  513.038   33.708  513.038   33.708   0.0000   0.0000   22.552   0.7473  ?   ?       ?      ? 
1 1 1    6   24   29 o   17.179   0.7790  298.110   26.764  298.110   26.764   0.0000   0.0000   17.179   0.7790  ?   ?       ?      ? 
1 1 1    6   24   30 o   11.815   0.6372  141.648   15.049  148.290   21.440  135.199   21.129   12.091   0.8866   11.539   0.9155 0.5514345 1.274481 
1 1 1    6   24   31 f   5.0465   1.1995   22.469   13.709   37.819   24.359   15.354   16.585   5.9216   1.8520   4.1715   1.5250 1.750074 2.399053 
1 1 1    6   24   32 o   13.143   0.7658  183.727   18.159  162.689   32.782  193.039   21.810   12.497   1.3116   13.790   0.7908 -1.292583 1.531535 
1 1 1    6   24   33 o   7.8607   1.0411   67.047   14.473   64.832   26.812   67.958   17.193   7.5976   1.7934   8.1238   1.0582 -0.5262141 2.082292 
1 1 1    6   24   34 o   10.330   0.8592  115.760   16.012  100.896   28.679  122.492   19.300   9.7238   1.4747   10.937   0.8823 -1.213225 1.718477 
1 1 1    6   24   35 o   5.2594   1.1328   31.310   12.812   23.425   23.011   34.853   15.424   4.8973   1.7954   5.6214   1.3817 -0.7240658 2.265546 
1 1 1    6   24   36 o   12.949   0.7441  175.182   17.874  173.115   31.669  176.148   21.652   12.793   1.2378   13.105   0.8261 -0.3115644 1.488129 
1 1 1    6   24   37 o   5.9682   0.9797   39.687   11.564   49.580   16.858   30.893   15.894   6.7035   1.3043   5.2329   1.4621 1.470552 1.959361 
1 1 1    6   24   38 o   9.9889   0.6750  105.336   13.283  126.751   18.942   84.617   18.632   11.039   0.8579   8.9384   1.0422 2.101089 1.349924 
1 1 1    6   24   39 o   2.8803   0.9041  -2.2592   10.345  -2.8841   15.528  -1.7604   13.873   2.9337   1.3074   2.8270   1.2490 0.1067388 1.808126 
1 1 1    6   24   40 o   8.8272   0.7234   83.974   12.686   75.739   18.280   91.624   17.620   8.3658   1.0925   9.2887   0.9484 -0.9229107 1.446785 
1 1 1    6   24   41 o   3.2407   0.9435   5.3652   10.346  -3.6719   15.275   13.025   14.063   2.8294   1.2759   3.6519   1.3902 -0.8224435 1.886959 
1 1 1    6   24   42 o   5.4847   1.0157   37.025   11.275   36.051   16.282   37.922   15.629   5.3910   1.4697   5.5785   1.4024 -0.1874871 2.031448 
1 1 1    6   25    0 o   24.911   0.5491  621.781   27.359  621.781   27.359   0.0000   0.0000   24.911   0.5491  ?   ?       ?      ? 
1 1 1    6   25    1 o   27.631   0.5702  765.068   31.511  765.068   31.511   0.0000   0.0000   27.631   0.5702  ?   ?       ?      ? 
1 1 1    6   25    2 o   22.282   0.5459  497.468   24.330  497.468   24.330   0.0000   0.0000   22.282   0.5459  ?   ?       ?      ? 
1 1 1    6   25    3 o   9.3939   0.6140   88.465   11.535   88.465   11.535   0.0000   0.0000   9.3939   0.6140  ?   ?       ?      ? 
1 1 1    6   25    4 o   17.480   0.4821  303.329   15.765  297.681   19.079  315.482   27.989   17.236   0.5535   17.725   0.7895 -0.4890556 0.9642060 
1 1 1    6   25    5 o   31.501   0.5631  987.328   32.457  974.000   38.624  1019.36   59.875   31.169   0.6196   31.833   0.9405 -0.6639538 1.126224 
1 1 1    6   25    6 o   32.839   0.5761  1075.42   34.517  1064.40   41.021  1102.14   63.878   32.582   0.6295   33.096   0.9651 -0.5136147 1.152221 
1 1 1    6   25    7 o   57.139   0.8243  3299.50   83.327  3305.83   97.416  3282.23  160.854   57.360   0.8492   56.918   1.4130 0.4424820 1.648557 
1 1 1    6   25    8 o   4.2393   0.8552   18.745   7.5142   19.977   9.5201   16.709   12.238   4.3676   1.0926   4.1110   1.3160 0.2565966 1.710450 
1 1 1    6   25    9 o   25.172   0.5340  627.510   24.597  615.181   29.228  657.436   45.535   24.773   0.5899   25.571   0.8904 -0.7979431 1.068041 
1 1 1    6   25   10 o   22.525   0.5264  503.305   21.679  494.524   25.760  524.619   40.134   22.211   0.5799   22.840   0.8786 -0.6295376 1.052713 
1 1 1    6   25   11 o   2.4996   0.7774  -4.7131   7.8956   2.1452   10.631 -13.1511   11.791   2.8058   1.1611   2.1934   1.0342 0.6123967 1.554889 
1 1 1    6   25   12 o   20.152   0.5763  404.686   22.628  392.730   28.711  424.286   36.761   19.774   0.7260   20.529   0.8953 -0.7556019 1.152688 
1 1 1    6   25   13 o   28.969   0.6113  835.157   33.980  812.472   42.187  877.061   57.336   28.439   0.7417   29.500   0.9718 -1.060707 1.222516 
1 1 1    6   25   14 o   37.482   0.6950  1415.76   49.514  1416.58   61.184  1414.21   84.286   37.541   0.8149   37.422   1.1261 0.1184464 1.390056 
1 1 1    6   25   15 o   15.381   0.5799  228.607   17.259  204.056   21.399  274.298   29.193   14.252   0.7508   16.509   0.8841 -2.257233 1.159893 
1 1 1    6   25   16 o   13.167   0.5684  165.612   13.592  154.493   15.910  195.651   26.151   12.405   0.6413   13.929   0.9388 -1.523674 1.136885 
1 1 1    6   25   17 o   9.6401   0.6859   94.307   11.691   94.881   13.678   92.750   22.522   9.7164   0.7038   9.5639   1.1774 0.1525192 1.371763 
1 1 1    6   25   18 o   25.215   0.5799  630.300   25.604  619.908   29.625  660.973   50.897   24.852   0.5960   25.578   0.9949 -0.7261887 1.159792 
1 1 1    6   25   19 o   17.592   0.5986  320.146   18.110  328.620   20.995  295.508   35.796   18.095   0.5801   17.089   1.0473 1.005732 1.197266 
1 1 1    6   25   20 o   26.203   0.5790  666.162   26.624  640.125   30.687  745.419   53.539   25.249   0.6077   27.157   0.9857 -1.907825 1.157984 
1 1 1    6   25   21 o   16.891   0.5824  275.059   17.249  262.553   19.847  313.661   34.870   16.169   0.6137   17.613   0.9899 -1.444099 1.164711 
1 1 1    6   25   22 f   18.252   0.5747  315.570   18.373  295.965   21.059  378.036   37.591   17.166   0.6134   19.337   0.9720 -2.171228 1.149348 
1 1 1    6   25   23 o   21.120   0.5824  446.049   21.346  442.347   24.636  457.203   42.760   20.988   0.5869   21.252   1.0060 -0.2636642 1.164714 
1 1 1    6   25   24 o   4.8381   1.1066   22.111   12.260   15.305   15.942   31.964   19.181   4.1679   1.4994   5.5082   1.6279 -1.340299 2.213165 
1 1 1    6   25   25 o   10.370   0.8901  122.292   15.895  145.243   19.843   81.197   26.552   11.996   0.8271   8.7435   1.5764 3.252703 1.780177 
1 1 1    6   25   26 o   24.682   0.6682  619.892   30.717  624.360   37.290  610.459   54.176   24.882   0.7493   24.482   1.1065 0.3999081 1.336318 
1 1 1    6   25   27 o   6.0876   1.4620   39.783   17.576   39.783   17.576   0.0000   0.0000   6.0876   1.4620  ?   ?       ?      ? 
1 1 1    6   25   28 o   11.947   0.8817  144.650   21.068  144.650   21.068   0.0000   0.0000   11.947   0.8817  ?   ?       ?      ? 
1 1 1    6   25   29 o   13.767   0.6840  188.234   18.224  175.577   22.724  211.045   30.506   13.158   0.8635   14.376   1.0610 -1.217226 1.367982 
1 1 1    6   25   30 o   16.590   0.6684  281.805   21.103  284.421   26.192  276.963   35.630   16.751   0.7818   16.429   1.0844 0.3223991 1.336797 
1 1 1    6   25   31 o   13.494   0.8275  209.250   19.380  138.730   33.702  244.086   23.687   11.476   1.4683   15.512   0.7635 -4.035401 1.654979 
1 1 1    6   25   32 o   22.403   0.6803  527.475   28.085  479.128   49.302  550.700   34.171   21.508   1.1461   23.297   0.7334 -1.789179 1.360686 
1 1 1    6   25   33 o   12.743   0.8252  165.840   21.030   0.0000   0.0000  165.840   21.030  ?   ?    12.743   0.8252      ?      ? 
1 1 1    6   25   34 o   12.794   0.7098  158.645   17.219  203.721   30.836  138.223   20.756   13.988   1.1022   11.601   0.8946 2.387507 1.419578 
1 1 1    6   25   35 o   10.557   0.7873  117.073   15.540  115.570   27.115  117.808   18.964   10.419   1.3012   10.695   0.8866 -0.2756300 1.574534 
1 1 1    6   25   36 o   4.1539   1.0414   17.333   11.007   12.282   16.515   21.369   14.764   3.8645   1.4975   4.4432   1.4476 -0.5787175 2.082758 
1 1 1    6   25   37 o   6.0860   0.9605   41.904   11.494   53.500   16.738   31.557   15.812   6.9413   1.2517   5.2307   1.4573 1.710588 1.921058 
1 1 1    6   25   38 o   6.1208   0.9438   41.756   11.584   57.239   17.108   28.649   15.742   7.2731   1.1761   4.9684   1.4763 2.304673 1.887520 
1 1 1    6   25   39 o   7.8301   0.7807   66.363   12.211   70.937   17.543   62.063   17.007   8.1033   1.0824   7.5569   1.1253 0.5463872 1.561381 
1 1 1    6   25   40 o   11.105   0.6347  132.027   13.961  114.673   20.047  148.372   19.455   10.337   0.9697   11.874   0.8192 -1.537715 1.269408 
1 1 1    6   25   41 f   6.0501   0.9698   43.682   11.564   55.943   17.056   33.254   15.731   6.9132   1.2808   5.1870   1.4565 1.726188 1.939554 
1 1 1    6   26    0 o   19.637   0.5029  393.492   17.565  401.689   20.693  372.360   33.225   20.024   0.5167   19.249   0.8630 0.7753105 1.005874 
1 1 1    6   26    1 o   22.535   0.5010  507.862   20.471  505.616   24.255  513.423   38.162   22.464   0.5399   22.605   0.8441 -0.1411476 1.001976 
1 1 1    6   26    2 o   18.850   0.4847  351.099   16.833  342.992   20.090  370.204   30.840   18.502   0.5429   19.199   0.8032 -0.6973915 0.9694370 
1 1 1    6   26    3 o   25.872   0.5164  662.842   24.574  649.415   29.311  694.611   45.085   25.455   0.5757   26.290   0.8575 -0.8347797 1.032821 
1 1 1    6   26    4 o   26.803   0.5423  741.065   26.225  769.297   31.326  674.923   47.947   27.705   0.5653   25.902   0.9256 1.803518 1.084558 
1 1 1    6   26    5 o   28.727   0.5449  829.171   28.631  829.736   34.181  827.844   52.414   28.768   0.5941   28.685   0.9136 0.8295059E-01 1.089774 
1 1 1    6   26    6 o   6.8457   0.6225   46.739   8.2619   45.553   10.411   48.756   13.579   6.7341   0.7730   6.9574   0.9759 -0.2233400 1.244908 
1 1 1    6   26    7 o   10.216   0.5302  104.147   10.365  102.513   12.858  107.180   17.517   10.109   0.6360   10.323   0.8484 -0.2146835 1.060325 
1 1 1    6   26    8 o   27.604   0.5365  752.016   27.296  731.488   32.561  800.547   50.066   27.005   0.6029   28.202   0.8876 -1.196554 1.073004 
1 1 1    6   26    9 o   15.890   0.5047  253.778   14.932  254.147   18.083  252.987   26.471   15.920   0.5679   15.859   0.8346 0.6129360E-01 1.009473 
1 1 1    6   26   10 o   22.344   0.5637  496.651   24.749  475.510   31.849  528.877   39.321   21.759   0.7319   22.929   0.8575 -1.169975 1.127329 
1 1 1    6   26   11 o   49.569   0.8061  2481.75   76.500  2481.71   95.326  2481.83  128.218   49.640   0.9602   49.498   1.2952 0.1422997 1.612287 
1 1 1    6   26   12 o   52.588   0.8367  2776.92   84.297  2728.84  104.707  2865.50  142.114   52.027   1.0063   53.149   1.3369 -1.122505 1.673320 
1 1 1    6   26   13 o   21.883   0.5686  470.754   24.118  440.080   30.147  525.286   40.197   20.928   0.7202   22.838   0.8800 -1.909811 1.137192 
1 1 1    6   26   14 o   4.9991   0.9052   26.354   9.0736   26.376   12.379   26.328   13.338   5.0001   1.2432   4.9981   1.3162 0.1992702E-02 1.810481 
1 1 1    6   26   15 o   13.398   0.5843  179.348   15.240  174.775   19.329  186.863   24.776   13.184   0.7330   13.613   0.9101 -0.4282742 1.168561 
1 1 1    6   26   16 o   9.1135   0.6748   83.209   11.164   82.331   13.224   85.388   20.827   9.0483   0.7308   9.1787   1.1346 -0.1303873 1.349536 
1 1 1    6   26   17 f   13.129   0.5665  157.870   13.624  137.521   15.906  213.911   26.397   11.698   0.6799   14.561   0.9064 -2.863214 1.133084 
1 1 1    6   26   18 o   23.332   0.5778  543.860   23.539  539.124   27.248  557.795   46.736   23.175   0.5879   23.490   0.9948 -0.3147697 1.155537 
1 1 1    6   26   19 o   4.3423   1.0005   13.455   9.5410   6.4857   11.186   32.067   18.279   3.1687   1.2311   5.5160   1.5775 -2.347290 2.001021 
1 1 1    6   26   20 o   14.590   0.5996  212.569   15.400  210.301   17.897  219.041   30.227   14.470   0.6184   14.710   1.0274 -0.2406559 1.199176 
1 1 1    6   26   21 o   26.808   0.6208  738.538   28.462  751.447   32.833  699.505   57.092   27.353   0.6002   26.262   1.0870 1.090950 1.241639 
1 1 1    6   26   22 o   10.691   0.7613  124.687   13.400  132.578   15.425  100.411   27.056   11.481   0.6718   9.9011   1.3663 1.579513 1.522537 
1 1 1    6   26   23 o   15.813   0.6288  249.848   16.971  247.269   19.422  258.174   34.901   15.685   0.6191   15.941   1.0947 -0.2562475 1.257639 
1 1 1    6   26   24 o   13.207   0.5838  158.141   14.000  136.572   16.229  220.849   27.673   11.646   0.6968   14.768   0.9370 -3.121934 1.167665 
1 1 1    6   26   25 o   5.8348   1.0243   34.585   12.418   19.095   16.442   55.152   18.946   4.4567   1.5290   7.2129   1.3633 -2.756116 2.048556 
1 1 1    6   26   26 o   10.005   0.7806  101.390   15.256   98.840   19.476  105.438   24.542   9.8630   0.9873   10.147   1.2093 -0.2838745 1.561191 
1 1 1    6   26   27 o   6.9898   1.0856   48.420   14.331   36.643   17.623   71.416   24.626   5.8282   1.5023   8.1513   1.5675 -2.323009 2.171153 
1 1 1    6   26   28 o   7.7008   1.2201   61.059   18.791   61.059   18.791   0.0000   0.0000   7.7008   1.2201  ?   ?       ?      ? 
1 1 1    6   26   29 f   4.7434   1.1691   21.544   13.471   18.328   17.567   26.134   20.988   4.4157   1.5755   5.0711   1.7277 -0.6553102 2.338159 
1 1 1    6   26   30 o   3.5388   1.0766  -1.4864   14.332 -15.6392   22.220   8.5949   18.754   3.1950   1.4773   3.8827   1.5664 -0.6876864 2.153129 
1 1 1    6   26   31 o   14.206   0.7408  213.562   19.388  192.938   33.959  223.535   23.615   13.593   1.2492   14.818   0.7968 -1.225440 1.481658 
1 1 1    6   26   32 o   3.7266   1.0913   6.6747   12.789   1.4436   22.710   9.1043   15.477   3.8074   1.6412   3.6458   1.4388 0.1615574 2.182564 
1 1 1    6   26   33 o   19.642   0.6441  394.530   23.911  404.268   41.349  389.638   29.308   19.735   1.0476   19.550   0.7496 0.1849155 1.288151 
1 1 1    6   26   34 o   6.8912   1.0457   46.395   13.311   77.392   24.391   33.247   15.885   8.3312   1.5198   5.4513   1.4367 2.879898 2.091444 
1 1 1    6   26   35 f   14.341   0.7189  223.649   18.816  192.283   32.903  238.890   22.936   13.420   1.2259   15.263   0.7514 -1.843441 1.437844 
1 1 1    6   26   36 o   4.8723   0.8752   26.071   10.731   0.4342   16.143   46.371   14.365   3.1485   1.3704   6.5961   1.0889 -3.447636 1.750315 
1 1 1    6   26   37 o   3.0662   0.9050   1.8532   9.9014  -9.2810   14.757   10.971   13.354   2.6012   1.2032   3.5312   1.3522 -0.9300058 1.809999 
1 1 1    6   26   38 o   11.894   0.6121  149.344   14.492  140.556   21.081  157.219   19.955   11.527   0.9145   12.261   0.8138 -0.7341213 1.224119 
1 1 1    6   26   39 o   3.0637   0.9222   3.5166   9.8990   4.6553   14.401   2.4965   13.630   3.1532   1.3312   2.9742   1.2766 0.1790977 1.844409 
1 1 1    6   26   40 o   9.4627   0.6917   98.267   12.922   87.833   19.073  107.120   17.569   8.9201   1.0691   10.005   0.8780 -1.085240 1.383432 
1 1 1    6   27    0 o   39.107   0.6273  1522.88   43.688  1503.37   51.080  1576.05   84.320   38.703   0.6599   39.511   1.0670 -0.8085938 1.254600 
1 1 1    6   27    1 o   16.575   0.4932  277.688   14.676  280.059   17.333  271.683   27.586   16.716   0.5184   16.434   0.8393 0.2818985 0.9864976 
1 1 1    6   27    2 o   21.734   0.5052  478.062   19.915  483.241   23.695  465.605   36.750   21.956   0.5396   21.512   0.8542 0.4439754 1.010358 
1 1 1    6   27    3 o   6.5642   0.6792   45.541   7.8413   47.818   9.4407   40.474   14.081   6.9015   0.6840   6.2269   1.1737 0.6745749 1.358413 
1 1 1    6   27    4 o   24.864   0.5203  626.586   23.597  634.887   28.204  607.220   43.079   25.164   0.5604   24.563   0.8769 0.6008339 1.040687 
1 1 1    6   27    5 f   25.261   0.5123  632.181   23.984  618.309   28.773  663.764   43.415   24.832   0.5793   25.689   0.8450 -0.8572273 1.024543 
1 1 1    6   27    6 o   44.462   0.6764  1966.32   54.302  1934.31   63.992  2048.68  102.633   43.890   0.7290   45.034   1.1395 -1.144611 1.352742 
1 1 1    6   27    7 o   9.7564   0.5390   97.725   9.9652  102.788   12.448   88.692   16.628   10.124   0.6148   9.3892   0.8855 0.7344408 1.077995 
1 1 1    6   27    8 o   15.587   0.4899  241.294   14.427  236.135   17.617  251.798   25.138   15.346   0.5740   15.828   0.7941 -0.4817524 0.9798045 
1 1 1    6   27    9 o   14.841   0.4863  215.191   13.757  202.516   16.832  240.691   23.874   14.209   0.5923   15.474   0.7714 -1.264935 0.9725904 
1 1 1    6   27   10 o   41.705   0.7246  1773.57   58.032  1819.51   73.094  1695.23   95.446   42.505   0.8598   40.906   1.1666 1.598656 1.449264 
1 1 1    6   27   11 o   15.576   0.5582  244.435   17.149  245.897   22.498  242.408   26.492   15.640   0.7192   15.513   0.8539 0.1278305 1.116438 
1 1 1    6   27   12 o   22.044   0.5821  493.963   24.891  509.825   31.857  469.102   39.882   22.522   0.7072   21.565   0.9247 0.9569016 1.164143 
1 1 1    6   27   13 o   9.8777   0.6160   96.738   11.979   89.872   15.416  107.201   19.030   9.4474   0.8159   10.308   0.9230 -0.8607874 1.231945 
1 1 1    6   27   14 o   25.866   0.5939  667.418   29.561  650.190   36.851  698.514   49.509   25.427   0.7246   26.304   0.9411 -0.8772392 1.187752 
1 1 1    6   27   15 o   12.340   0.5942  154.572   14.318  158.920   18.508  148.091   22.597   12.569   0.7363   12.112   0.9329 0.4574318 1.188396 
1 1 1    6   27   16 o   32.366   0.6101  1052.38   34.887  1048.06   40.690  1064.39   67.782   32.303   0.6298   32.429   1.0451 -0.1259918 1.220215 
1 1 1    6   27   17 o   5.0190   0.9342   28.659   9.4008   33.626   11.189   16.741   17.333   5.6813   1.0224   4.3568   1.5638 1.324502 1.868367 
1 1 1    6   27   18 o   6.4699   0.8697   40.649   10.077   35.720   11.918   53.009   18.875   5.8521   1.0572   7.0876   1.3812 -1.235464 1.739344 
1 1 1    6   27   19 o   24.605   0.5663  588.546   24.687  565.141   28.604  656.892   48.880   23.721   0.6029   25.489   0.9588 -1.768316 1.132648 
1 1 1    6   27   20 o   4.2594   1.0104   16.709   9.3239   15.550   10.923   19.820   17.899   3.9286   1.2418   4.5902   1.5942 -0.6615481 2.020770 
1 1 1    6   27   21 o   32.721   0.6253  1062.04   35.689  1041.90   41.197  1122.62   71.452   32.191   0.6399   33.251   1.0744 -1.060452 1.250523 
1 1 1    6   27   22 o   5.5993   1.0238   28.533   10.420   22.757   11.998   46.263   21.020   4.6419   1.2601   6.5566   1.6139 -1.914706 2.047511 
1 1 1    6   27   23 o   30.871   0.6242  949.052   33.338  933.993   38.354  995.599   67.428   30.468   0.6294   31.274   1.0780 -0.8055058 1.248320 
1 1 1    6   27   24 o   8.9633   0.7646   73.660   12.097   65.595   13.824  100.026   24.996   8.0516   0.8585   9.8751   1.2656 -1.823497 1.529291 
1 1 1    6   27   25 o   20.061   0.6508  408.358   24.636  408.338   30.219  408.395   42.540   20.109   0.7514   20.014   1.0628 0.9543419E-01 1.301554 
1 1 1    6   27   26 o   3.5329   1.0197   3.6448   11.949   12.707   16.291  -6.9059   17.578   3.9865   1.5014   3.0794   1.3803 0.9071474 2.039437 
1 1 1    6   27   27 o   18.922   0.6233  353.175   22.673  326.995   27.973  403.318   38.713   17.965   0.7785   19.879   0.9737 -1.913918 1.246690 
1 1 1    6   27   28 o   15.237   0.6810  240.046   19.842  247.103   24.907  227.788   32.826   15.600   0.7983   14.875   1.1034 0.7246714 1.361920 
1 1 1    6   27   29 o   4.8077   1.1595   22.815   13.136   19.690   16.838   27.675   20.996   4.4639   1.5465   5.1515   1.7281 -0.6875992 2.319056 
1 1 1    6   27   30 o   14.800   1.0870  226.812   32.176   0.0000   0.0000  226.812   32.176  ?   ?    14.800   1.0870      ?      ? 
1 1 1    6   27   31 o   7.3151   1.1662   55.871   17.062   0.0000   0.0000   55.871   17.062  ?   ?    7.3151   1.1662      ?      ? 
1 1 1    6   27   32 o   4.1350   1.1304   13.894   12.543   13.679   22.777   13.988   15.026   4.3437   1.7354   3.9263   1.4491 0.4173665 2.260864 
1 1 1    6   27   33 o   11.440   0.7829  146.988   15.927  112.955   27.989  163.287   19.369   10.251   1.3652   12.630   0.7668 -2.379272 1.565842 
1 1 1    6   27   34 o   11.414   0.7158  127.081   15.617  170.763   27.497  106.281   18.974   12.724   1.0805   10.103   0.9391 2.621640 1.431535 
1 1 1    6   27   35 o   4.9349   1.0298   28.011   10.828   27.955   16.210   28.056   14.550   4.9235   1.5060   4.9463   1.4050 -0.2278805E-01 2.059613 
1 1 1    6   27   36 o   2.4966   0.7931 -10.4975   9.4044 -31.9678   14.640   4.5860   12.271   1.9733   0.9786   3.0199   1.2484 -1.046618 1.586201 
1 1 1    6   27   37 o   4.0359   0.9836   14.953   10.459   29.863   15.752   3.1982   13.987   5.0106   1.4737   3.0613   1.3030 1.949293 1.967129 
1 1 1    6   27   38 o   16.170   0.5553  273.920   17.923  297.380   25.759  251.903   24.955   16.861   0.7639   15.479   0.8061 1.381318 1.110522 
1 1 1    6   27   39 o   7.5376   0.7828   63.032   11.785   67.433   17.096   59.047   16.269   7.7948   1.0966   7.2803   1.1173 0.5144725 1.565544 
1 1 1    6   28    0 o   7.1244   0.5792   49.006   7.3973   46.635   8.6156   55.655   14.429   6.8177   0.6319   7.4311   0.9709 -0.6133976 1.158385 
1 1 1    6   28    1 o   20.563   0.4953  418.336   18.368  410.361   21.608  439.104   34.869   20.233   0.5340   20.893   0.8345 -0.6603642 0.9906862 
1 1 1    6   28    2 o   23.889   0.5223  580.985   22.421  591.096   26.558  555.903   41.828   24.281   0.5469   23.497   0.8901 0.7841740 1.044681 
1 1 1    6   28    3 o   6.6888   0.6222   42.317   7.7262   38.217   9.1550   52.463   14.402   6.1667   0.7423   7.2109   0.9986 -1.044148 1.244305 
1 1 1    6   28    4 o   7.4329   0.6794   62.246   8.5113   70.944   10.308   43.609   15.089   8.4080   0.6130   6.4579   1.2128 1.950161 1.358895 
1 1 1    6   28    5 o   10.100   0.5065   96.784   9.8485   82.808   12.089  124.370   16.984   9.0803   0.6656   11.121   0.7636 -2.040255 1.013014 
1 1 1    6   28    6 o   6.1266   0.6781   36.098   7.8927   28.190   9.8641   50.172   13.159   5.2007   0.9844   7.0525   0.9329 -1.851783 1.356245 
1 1 1    6   28    7 o   25.077   0.5191  629.099   24.100  623.890   28.980  640.778   43.397   24.935   0.5811   25.219   0.8604 -0.2841568 1.038244 
1 1 1    6   28    8 o   31.759   0.5763  1020.72   33.273  1028.25   39.623  1002.71   61.276   32.004   0.6190   31.514   0.9722 0.4896603 1.152538 
1 1 1    6   28    9 o   21.361   0.5020  454.166   20.026  446.294   24.207  471.235   35.645   21.090   0.5739   21.632   0.8239 -0.5423603 1.004079 
1 1 1    6   28   10 o   20.686   0.5504  428.983   22.500  420.024   29.483  441.477   34.818   20.438   0.7213   20.935   0.8316 -0.4965267 1.100800 
1 1 1    6   28   11 o   23.071   0.5703  537.691   25.762  544.538   33.327  527.525   40.607   23.271   0.7161   22.870   0.8878 0.4003181 1.140557 
1 1 1    6   28   12 o   14.548   0.5678  214.591   16.245  221.784   21.334  204.663   25.063   14.850   0.7183   14.246   0.8797 0.6047430 1.135675 
1 1 1    6   28   13 o   20.253   0.5629  412.180   22.102  409.518   27.974  416.603   36.058   20.183   0.6930   20.322   0.8871 -0.1394272 1.125743 
1 1 1    6   28   14 o   2.7378   0.8021  -3.9698   7.9609 -14.6762   10.611   9.8136   12.040   1.9756   0.9455   3.5000   1.2961 -1.524405 1.604278 
1 1 1    6   28   15 f   25.336   0.5978  646.381   29.015  644.348   36.148  650.062   48.645   25.310   0.7141   25.362   0.9590 -0.5253601E-01 1.195687 
1 1 1    6   28   16 o   11.940   0.5633  144.190   12.546  145.213   15.245  142.042   22.087   12.022   0.6340   11.858   0.9313 0.1641769 1.126668 
1 1 1    6   28   17 o   40.398   0.6908  1667.46   48.652  1685.13   56.561  1617.22   95.394   40.930   0.6909   39.866   1.1964 1.064873 1.381623 
1 1 1    6   28   18 o   23.380   0.5658  545.661   23.428  539.370   27.314  563.174   45.574   23.172   0.5894   23.587   0.9661 -0.4158173 1.131652 
1 1 1    6   28   19 o   9.5276   0.6795   90.297   11.673   88.264   13.726   95.609   22.187   9.3614   0.7331   9.6938   1.1444 -0.3323412 1.359071 
1 1 1    6   28   20 o   36.778   0.6595  1358.13   42.153  1346.80   48.693  1392.02   84.211   36.584   0.6655   36.972   1.1388 -0.3879967 1.319022 
1 1 1    6   28   21 o   9.4539   0.7082   89.585   11.931   88.195   13.953   93.368   23.012   9.3512   0.7460   9.5566   1.2040 -0.2053986 1.416403 
1 1 1    6   28   22 f   26.769   0.6108  731.044   28.193  737.014   32.575  713.226   56.277   27.070   0.6017   26.469   1.0631 0.6010571 1.221529 
1 1 1    6   28   23 o   3.9061   1.0240   8.0396   9.7741   2.6111   11.316   23.991   19.397   2.8960   1.1981   4.9162   1.6610 -2.020235 2.048024 
1 1 1    6   28   24 o   16.512   0.6411  268.461   20.431  247.203   25.327  308.071   34.572   15.629   0.8102   17.395   0.9937 -1.766385 1.282179 
1 1 1    6   28   25 o   10.149   0.8053  104.045   15.764   99.556   19.655  112.138   26.393   9.8779   0.9949   10.419   1.2665 -0.5413675 1.610556 
1 1 1    6   28   26 o   10.784   0.8012  122.484   16.204  128.360   20.048  111.410   27.521   11.225   0.8930   10.343   1.3304 0.8823786 1.602346 
1 1 1    6   28   27 o   5.5914   1.0767   34.894   12.960   46.198   17.393   20.783   19.433   6.5318   1.3749   4.6511   1.6573 1.880693 2.153353 
1 1 1    6   28   28 o   10.326   0.7422  107.126   15.023   96.863   19.097  123.791   24.334   9.7123   0.9832   10.940   1.1122 -1.227360 1.484450 
1 1 1    6   28   29 o   14.781   0.6577  218.413   18.767  202.784   23.308  247.230   31.648   14.090   0.8271   15.472   1.0228 -1.381939 1.315345 
1 1 1    6   28   30 o   8.5165   1.0600   79.696   17.382   74.060   26.290   84.073   23.169   8.1127   1.6757   8.9203   1.2987 -0.8075266 2.120070 
1 1 1    6   28   31 o   13.290   0.8358  185.971   22.111  183.985   32.773  187.631   29.955   13.191   1.2423   13.390   1.1186 -0.1989613 1.671644 
1 1 1    6   28   32 o   6.8172   1.0550   57.441   13.573   35.432   23.980   67.816   16.464   5.5738   1.8463   8.0607   1.0213 -2.486886 2.109927 
1 1 1    6   28   33 o   13.194   0.8758  189.244   22.826  206.626   31.094  168.927   33.616   13.947   1.1147   12.441   1.3510 1.506149 1.751549 
1 1 1    6   28   34 o   4.8673   1.2711   25.934   16.517   30.580   22.481   20.482   24.349   5.1289   1.7863   4.6057   1.8087 0.5231490 2.542140 
1 1 1    6   28   35 o   2.8210   0.8604  -1.0085   9.3852 -12.5209   14.659   6.9880   12.217   2.4730   1.1620   3.1690   1.2693 -0.6960516 1.720821 
1 1 1    6   28   36 o   9.9447   0.6701  105.968   13.219   98.613   19.495  112.227   17.984   9.5766   1.0179   10.313   0.8719 -0.7361860 1.340276 
1 1 1    6   28   37 o   16.553   0.5468  286.951   18.078  308.446   25.956  266.699   25.194   17.172   0.7558   15.934   0.7906 1.237269 1.093693 
1 1 1    6   28   38 o   6.8710   0.8568   54.127   11.409   53.803   17.202   54.382   15.245   6.7390   1.3236   7.0030   1.0885 -0.2639823 1.713646 
1 1 1    6   29    0 o   17.841   0.4793  308.772   15.394  295.427   17.995  345.186   29.726   17.164   0.5242   18.518   0.8026 -1.354191 0.9586618 
1 1 1    6   29    1 o   18.353   0.5048  347.209   16.429  357.964   19.379  319.731   30.976   18.894   0.5128   17.812   0.8695 1.082621 1.009506 
1 1 1    6   29    2 o   10.500   0.5435  111.611   10.123  112.427   11.867  109.431   19.398   10.586   0.5605   10.414   0.9313 0.1716766 1.086975 
1 1 1    6   29    3 o   22.978   0.5137  529.133   21.476  526.645   25.508  535.190   39.801   22.912   0.5567   23.045   0.8636 -0.1328907 1.027434 
1 1 1    6   29    4 o   13.653   0.4970  187.742   12.533  188.357   15.087  186.372   22.515   13.702   0.5505   13.603   0.8276 0.9972668E-01 0.9939693 
1 1 1    6   29    5 o   18.170   0.5099  343.760   16.844  362.444   20.324  302.776   30.100   19.009   0.5346   17.331   0.8684 1.678236 1.019757 
1 1 1    6   29    6 o   22.185   0.5062  494.497   20.803  493.861   25.073  495.902   37.266   22.185   0.5651   22.184   0.8399 0.3242493E-03 1.012327 
1 1 1    6   29    7 o   28.163   0.5534  814.113   28.330  837.545   33.929  760.162   51.483   28.886   0.5873   27.439   0.9381 1.446568 1.106794 
1 1 1    6   29    8 o   10.912   0.5099  118.726   10.711  116.035   13.366  123.554   17.906   10.749   0.6217   11.076   0.8083 -0.3266211 1.019797 
1 1 1    6   29    9 o   16.017   0.5069  263.951   15.122  275.371   18.531  241.193   26.161   16.566   0.5593   15.469   0.8456 1.096395 1.013824 
1 1 1    6   29   10 o   11.438   0.5612  131.626   12.804  130.115   17.429  133.397   18.871   11.369   0.7665   11.506   0.8200 -0.1370335 1.122484 
1 1 1    6   29   11 o   7.1065   0.6897   51.008   9.7985   49.379   13.636   52.747   14.090   6.9893   0.9755   7.2237   0.9753 -0.2344379 1.379370 
1 1 1    6   29   12 o   22.810   0.5556  517.069   24.817  491.727   31.670  557.386   39.947   22.110   0.7162   23.511   0.8495 -1.401697 1.111156 
1 1 1    6   29   13 o   7.6735   0.6669   58.881   10.179   53.386   13.574   65.942   15.387   7.2695   0.9336   8.0776   0.9525 -0.8081317 1.333754 
1 1 1    6   29   14 o   15.765   0.5569  248.141   17.187  239.799   21.982  261.262   27.568   15.438   0.7119   16.092   0.8566 -0.6540270 1.113818 
1 1 1    6   29   15 o   28.821   0.5816  838.874   29.919  840.103   35.156  835.644   56.981   28.916   0.6079   28.726   0.9918 0.1899128 1.163282 
1 1 1    6   29   16 o   20.582   0.5208  403.343   19.718  370.915   23.248  486.479   37.223   19.213   0.6050   21.952   0.8478 -2.739290 1.041574 
1 1 1    6   29   17 o   14.393   0.5412  208.207   14.403  207.264   17.322  210.321   25.930   14.361   0.6031   14.424   0.8988 -0.6248856E-01 1.082407 
1 1 1    6   29   18 o   26.318   0.5728  695.371   26.840  690.733   31.427  707.872   51.592   26.213   0.5995   26.423   0.9763 -0.2094707 1.145641 
1 1 1    6   29   19 o   20.317   0.5460  401.082   19.967  382.347   23.328  452.409   38.613   19.500   0.5982   21.134   0.9136 -1.633873 1.091974 
1 1 1    6   29   20 o   9.5789   0.6724   91.558   11.684   89.512   13.798   96.743   21.963   9.4207   0.7323   9.7371   1.1278 -0.3164358 1.344718 
1 1 1    6   29   21 o   14.684   0.5784  207.941   15.283  195.893   17.814  241.539   29.747   13.948   0.6386   15.419   0.9646 -1.471809 1.156847 
1 1 1    6   29   22 o   5.2270   1.0030   28.164   9.9928   26.850   11.798   31.497   18.795   5.0196   1.1928   5.4343   1.6128 -0.4146562 2.005946 
1 1 1    6   29   23 o   15.977   0.6185  244.638   19.181  198.343   23.912  328.195   32.125   13.981   0.8551   17.973   0.8937 -3.991490 1.236911 
1 1 1    6   29   24 o   17.157   0.6797  313.009   21.756  341.197   27.131  262.226   36.416   18.357   0.7390   15.957   1.1410 2.399928 1.359434 
1 1 1    6   29   25 f   8.7431   0.8451   75.824   14.456   62.746   18.309   97.475   23.558   7.7890   1.1753   9.6972   1.2147 -1.908180 1.690203 
1 1 1    6   29   26 o   12.802   0.7211  166.105   17.636  160.738   21.774  176.344   30.073   12.553   0.8673   13.050   1.1522 -0.4974642 1.442100 
1 1 1    6   29   27 o   4.7055   1.1307   23.152   12.954   28.570   16.085   13.151   21.852   5.1114   1.4851   4.2995   1.7055 0.8118181 2.261495 
1 1 1    6   29   28 o   11.163   0.7470  126.501   16.111  119.444   20.094  139.206   26.961   10.779   0.9321   11.547   1.1675 -0.7680368 1.493940 
1 1 1    6   29   29 o   7.2436   1.1907   59.088   16.766   63.691   25.871   55.754   22.014   7.4523   1.7633   7.0349   1.6007 0.4174118 2.381462 
1 1 1    6   29   30 o   7.9051   1.1321   69.198   17.156   82.998   26.492   59.232   22.514   8.5857   1.6017   7.2245   1.6003 1.361214 2.264166 
1 1 1    6   29   31 o   2.8738   0.9520 -14.7538   13.310 -17.2655   21.763 -13.2528   16.824   3.0411   1.4247   2.7065   1.2630 0.3345344 1.903928 
1 1 1    6   29   32 o   4.9139   1.1499   26.117   12.475   32.821   22.137   22.997   15.101   5.2934   1.7745   4.5343   1.4630 0.7591214 2.299815 
1 1 1    6   29   33 o   9.9776   0.7984  105.806   14.958  110.387   26.196  103.589   18.221   10.018   1.3074   9.9369   0.9169 0.8149242E-01 1.596838 
1 1 1    6   29   34 o   5.8738   1.1411   40.506   13.347   46.558   22.623   37.274   16.530   6.1202   1.7564   5.6275   1.4572 0.4926767 2.282187 
1 1 1    6   29   35 o   7.6382   0.8187   64.202   12.491   60.456   17.550   68.050   17.783   7.3947   1.1866   7.8817   1.1281 -0.4869928 1.637329 
1 1 1    6   29   36 o   2.5857   0.8385  -6.2525   9.8478  -9.7884   14.883  -3.4988   13.134   2.5487   1.1889   2.6227   1.1829 -0.7403374E-01 1.677056 
1 1 1    6   30    0 o   12.622   0.5005  157.415   11.056  154.526   12.783  165.994   22.027   12.413   0.5149   12.832   0.8583 -0.4190044 1.000926 
1 1 1    6   30    1 o   21.060   0.4963  436.392   18.798  424.620   22.039  467.819   36.008   20.574   0.5356   21.546   0.8356 -0.9722786 0.9925377 
1 1 1    6   30    2 o   45.575   0.7012  2087.48   56.677  2073.21   66.216  2126.58  109.613   45.399   0.7293   45.751   1.1979 -0.3529472 1.402444 
1 1 1    6   30    3 o   14.170   0.5086  201.707   12.970  201.383   15.304  202.533   24.436   14.168   0.5401   14.173   0.8621 -0.4874229E-02 1.017292 
1 1 1    6   30    4 o   5.5241   0.7792   34.364   7.6047   38.313   9.0616   24.956   13.985   6.1711   0.7342   4.8771   1.3746 1.294026 1.558407 
1 1 1    6   30    5 o   31.609   0.5790  1020.37   32.937  1038.93   39.072  974.795   61.228   32.165   0.6074   31.052   0.9859 1.113733 1.157977 
1 1 1    6   30    6 o   24.505   0.5171  600.825   23.357  595.627   27.989  612.748   42.393   24.360   0.5745   24.650   0.8599 -0.2904053 1.034148 
1 1 1    6   30    7 o   23.518   0.5112  552.508   22.291  546.107   26.819  566.811   40.088   23.325   0.5749   23.711   0.8454 -0.3859215 1.022336 
1 1 1    6   30    8 o   36.154   0.6045  1306.38   39.823  1289.77   47.267  1347.02   73.926   35.823   0.6597   36.485   1.0131 -0.6621246 1.208968 
1 1 1    6   30    9 o   12.630   0.5510  159.699   13.776  130.274   18.751  194.202   20.305   11.368   0.8247   13.892   0.7308 -2.523661 1.101917 
1 1 1    6   30   10 o   17.334   0.5406  303.248   18.583  308.077   24.845  297.115   27.998   17.499   0.7099   17.169   0.8154 0.3306408 1.081111 
1 1 1    6   30   11 o   23.768   0.5646  566.443   26.512  551.081   34.670  588.078   41.144   23.395   0.7410   24.141   0.8522 -0.7459736 1.129254 
1 1 1    6   30   12 o   17.020   0.5317  288.690   17.884  272.753   23.295  311.566   27.910   16.462   0.7076   17.579   0.7938 -1.117531 1.063400 
1 1 1    6   30   13 o   11.462   0.5749  132.157   13.053  129.883   17.245  135.208   19.976   11.353   0.7595   11.571   0.8632 -0.2175360 1.149738 
1 1 1    6   30   14 o   4.0748   0.9093   16.478   8.3583   12.887   11.457   20.564   12.221   3.7092   1.2762   4.4404   1.2958 -0.7311928 1.818679 
1 1 1    6   30   15 o   41.321   0.6852  1739.16   49.999  1749.55   58.468  1710.86   96.449   41.682   0.7014   40.960   1.1774 0.7218285 1.370435 
1 1 1    6   30   16 o   21.733   0.5412  475.094   21.318  473.118   25.262  479.980   39.733   21.695   0.5822   21.770   0.9125 -0.7526588E-01 1.082454 
1 1 1    6   30   17 o   18.265   0.5508  340.156   18.110  344.683   21.463  328.963   33.747   18.517   0.5795   18.014   0.9367 0.5032330 1.101504 
1 1 1    6   30   18 o   7.5989   0.7650   64.115   10.234   73.274   12.730   47.384   17.206   8.5213   0.7470   6.6766   1.3352 1.844631 1.529945 
1 1 1    6   30   19 o   11.183   0.6242  128.546   13.574  135.495   17.567  118.251   21.384   11.583   0.7583   10.783   0.9916 0.7998991 1.248325 
1 1 1    6   30   20 o   18.726   0.5415  337.324   18.433  315.458   21.603  395.854   35.345   17.701   0.6102   19.751   0.8948 -2.050419 1.083056 
1 1 1    6   30   21 o   5.9326   0.9416   38.630   10.170   40.846   11.986   32.929   19.221   6.3337   0.9462   5.5315   1.6281 0.8021936 1.883103 
1 1 1    6   30   22 o   23.780   0.6182  562.539   28.286  530.684   35.047  622.062   47.908   22.883   0.7658   24.676   0.9707 -1.792892 1.236425 
1 1 1    6   30   23 o   8.6071   0.8591   74.120   13.912   51.577   17.862  108.877   22.179   6.9260   1.3379   10.288   1.0779 -3.362091 1.718125 
1 1 1    6   30   24 o   21.773   0.6281  480.814   26.079  473.742   32.246  494.187   44.343   21.608   0.7461   21.938   1.0107 -0.3296452 1.256250 
1 1 1    6   30   25 o   4.9204   1.0915   26.147   12.727   35.772   16.584   12.361   19.848   5.7000   1.4510   4.1409   1.6308 1.559139 2.182904 
1 1 1    6   30   26 o   12.017   0.7589  156.217   16.969  171.242   21.184  129.313   28.347   12.949   0.8180   11.086   1.2784 1.862169 1.517747 
1 1 1    6   30   27 o   5.0699   1.0543   29.098   13.035   43.475   16.453   4.8631   21.363   6.2959   1.3474   3.8438   1.6220 2.452080 2.108609 
1 1 1    6   30   28 o   11.200   0.7364  122.640   15.973   98.601   19.831  167.041   26.951   9.7423   1.0178   12.658   1.0646 -2.915870 1.472821 
1 1 1    6   30   29 o   16.311   0.7935  279.687   25.867  294.577   37.341  265.951   35.865   16.733   1.1158   15.890   1.1285 0.8428211 1.587023 
1 1 1    6   30   30 o   13.713   0.8240  203.350   22.203  176.620   32.986  225.490   30.021   12.780   1.2905   14.645   1.0250 -1.865139 1.648040 
1 1 1    6   30   31 o   3.7327   1.0968   2.1356   13.962   21.563   22.153 -10.6676   17.984   4.5934   1.7458   2.8720   1.3283 1.721343 2.193677 
1 1 1    6   30   32 o   8.1743   1.0372   76.748   16.421   71.668   24.363   80.977   22.228   7.7743   1.6195   8.5744   1.2962 -0.8000755 2.074315 
1 1 1    6   30   33 o   6.7314   1.0274   50.049   12.587   63.042   23.012   44.502   15.035   7.2003   1.6353   6.2625   1.2443 0.9377594 2.054805 
1 1 1    6   30   34 o   6.0189   0.9230   43.242   11.586   66.263   16.335   19.937   16.436   7.8184   1.0447   4.2195   1.5219 3.598931 1.845928 
1 1 1    6   30   35 o   6.4667   0.9454   49.512   11.825   53.195   16.885   45.967   16.565   6.7358   1.3005   6.1975   1.3726 0.5382280 1.890866 
1 1 1    6   31    0 f   40.230   0.6310  1590.60   44.941  1543.28   52.167  1726.78   88.504   39.183   0.6657   41.277   1.0721 -2.094227 1.261939 
1 1 1    6   31    1 o   12.486   0.5161  159.849   11.260  163.135   13.135  150.743   21.865   12.753   0.5150   12.220   0.8946 0.5322170 1.032270 
1 1 1    6   31    2 o   20.678   0.5053  425.269   18.812  419.041   22.133  441.476   35.704   20.435   0.5415   20.921   0.8533 -0.4863167 1.010636 
1 1 1    6   31    3 o   17.302   0.4945  299.020   15.586  296.107   18.508  306.124   28.904   17.178   0.5387   17.425   0.8294 -0.2470207 0.9889702 
1 1 1    6   31    4 o   33.101   0.5876  1105.70   34.865  1106.80   41.071  1102.84   65.958   33.192   0.6187   33.011   0.9990 0.1814041 1.175102 
1 1 1    6   31    5 o   6.1243   0.7608   41.507   8.1393   45.717   9.8131   32.224   14.571   6.7395   0.7280   5.5091   1.3361 1.230434 1.521606 
1 1 1    6   31    6 o   13.691   0.4946  185.533   12.751  179.780   15.487  197.635   22.464   13.380   0.5788   14.001   0.8022 -0.6215363 0.9891738 
1 1 1    6   31    7 f   13.627   0.5167  192.801   13.009  203.509   15.897  171.090   22.637   14.237   0.5583   13.017   0.8695 1.220430 1.033339 
1 1 1    6   31    8 o   29.469   0.5586  880.062   30.070  886.743   35.937  864.462   54.913   29.707   0.6049   29.232   0.9393 0.4744701 1.117169 
1 1 1    6   31    9 o   27.975   0.5877  781.571   32.445  742.355   42.128  838.739   50.865   27.138   0.7762   28.812   0.8827 -1.674479 1.175429 
1 1 1    6   31   10 o   9.7022   0.6001   94.904   11.636   90.290   16.128   99.914   16.806   9.4561   0.8528   9.9483   0.8446 -0.4921312 1.200282 
1 1 1    6   31   11 o   31.326   0.6192  995.302   37.870  1008.92   48.751  974.582   60.137   31.634   0.7705   31.017   0.9694 0.6165390 1.238344 
1 1 1    6   31   12 o   12.530   0.5370  157.668   13.366  152.904   17.785  163.852   20.262   12.318   0.7219   12.741   0.7951 -0.4230328 1.073939 
1 1 1    6   31   13 o   13.546   0.5423  183.697   14.578  174.243   19.259  196.381   22.307   13.146   0.7325   13.945   0.7998 -0.7991772 1.084570 
1 1 1    6   31   14 o   13.281   0.5518  176.334   14.513  166.454   19.030  190.068   22.438   12.846   0.7407   13.715   0.8180 -0.8681498 1.103542 
1 1 1    6   31   15 o   7.3423   0.6540   54.417   9.2829   53.729   11.685   55.594   15.285   7.2922   0.8012   7.3924   1.0338 -0.1002321 1.307932 
1 1 1    6   31   16 o   16.466   0.5292  272.023   16.103  269.281   19.333  278.237   29.101   16.361   0.5908   16.572   0.8780 -0.2106361 1.058305 
1 1 1    6   31   17 o   24.867   0.5517  618.168   24.804  609.005   29.272  641.497   46.708   24.600   0.5950   25.134   0.9292 -0.5337067 1.103353 
1 1 1    6   31   18 o   21.647   0.5350  459.240   21.093  439.878   24.866  508.919   39.829   20.903   0.5948   22.391   0.8894 -1.487909 1.069974 
1 1 1    6   31   19 o   23.573   0.5649  565.863   23.722  569.127   27.882  557.307   45.145   23.770   0.5865   23.377   0.9656 0.3927650 1.129751 
1 1 1    6   31   20 o   10.152   0.6252  106.740   11.852  110.264   14.527   99.728   20.493   10.442   0.6956   9.8627   1.0389 0.5790443 1.250315 
1 1 1    6   31   21 o   5.7157   1.0212   34.956   11.866   25.259   16.067   46.592   17.601   4.8719   1.5009   6.5595   1.3851 -1.687627 2.042308 
1 1 1    6   31   22 o   3.9767   1.0148   12.547   11.298   23.537   15.261  -0.7793   16.806   4.7099   1.4647   3.2436   1.4050 1.466258 2.029623 
1 1 1    6   31   23 o   4.0387   1.0413   12.256   11.270   3.6880   14.739   24.321   17.489   3.2712   1.3615   4.8061   1.5760 -1.534896 2.082651 
1 1 1    6   31   24 o   12.805   0.7010  170.783   17.279  175.929   21.890  162.276   28.143   13.120   0.8342   12.490   1.1267 0.6300840 1.401908 
1 1 1    6   31   25 o   12.361   0.5688  155.541   14.028  164.320   20.727  148.120   19.057   12.677   0.8175   12.044   0.7911 0.6327076 1.137605 
1 1 1    6   31   26 o   15.188   0.5351  235.264   16.226  239.560   23.728  231.492   22.237   15.310   0.7749   15.065   0.7380 0.2449312 1.070142 
1 1 1    6   31   27 o   5.9572   1.0979   39.361   12.904   36.010   16.310   44.969   21.100   5.6632   1.4375   6.2513   1.6598 -0.5881138 2.195756 
1 1 1    6   31   28 o   17.251   0.6510  306.264   21.383  299.723   26.371  318.819   36.536   17.081   0.7720   17.422   1.0486 -0.3409653 1.302090 
1 1 1    6   31   29 o   11.877   0.8987  157.017   20.683  121.514   30.235  188.243   28.355   10.440   1.4480   13.313   1.0649 -2.872687 1.797445 
1 1 1    6   31   30 f   14.986   0.7795  241.260   23.245  230.513   34.080  250.609   31.787   14.614   1.1660   15.358   1.0349 -0.7440357 1.559037 
1 1 1    6   31   31 o   11.267   0.8703  142.511   18.991  112.791   28.112  167.458   25.756   10.009   1.4044   12.525   1.0282 -2.515909 1.740537 
1 1 1    6   31   32 o   3.4750   1.0595   4.4924   13.282   0.9273   21.105   6.8301   17.090   3.4775   1.5383   3.4725   1.4572 0.5054235E-02 2.118944 
1 1 1    6   31   33 o   8.5500   0.9418   89.492   13.460   70.678   24.693   97.444   16.055   7.4947   1.6880   9.6053   0.8357 -2.110590 1.883519 
1 1 1    6   31   34 o   16.880   0.5399  302.556   18.050  266.378   26.142  335.520   24.954   15.835   0.8254   17.925   0.6961 -2.089125 1.079749 
1 1 1    6   32    0 o   4.3429   0.7003   10.552   5.7351   3.6439   6.3686   40.181   13.190   2.3927   0.9291   6.2931   1.0480 -3.900422 1.400526 
1 1 1    6   32    1 o   8.5127   0.6444   82.110   8.7819   89.841   10.106   58.273   17.746   9.4605   0.5341   7.5648   1.1729 1.895702 1.288814 
1 1 1    6   32    2 o   25.855   0.5424  678.576   24.796  684.282   29.026  663.166   47.702   26.105   0.5559   25.605   0.9315 0.5006008 1.084798 
1 1 1    6   32    3 o   7.0521   0.6366   51.872   8.0332   54.075   9.5616   46.587   14.812   7.3327   0.6520   6.7715   1.0937 0.5612054 1.273289 
1 1 1    6   32    4 o   26.418   0.5545  719.938   26.070  740.694   30.802  667.528   48.946   27.157   0.5671   25.680   0.9530 1.477175 1.108997 
1 1 1    6   32    5 o   3.5367   0.8326   12.327   6.8745   14.572   8.4429   7.9108   11.842   3.7434   1.0726   3.3301   1.2738 0.4132867 1.665251 
1 1 1    6   32    6 o   7.0851   0.6472   50.320   8.5595   49.497   10.349   52.102   15.227   7.0086   0.7383   7.1615   1.0631 -0.1529169 1.294353 
1 1 1    6   32    7 o   9.2426   0.5519   84.987   9.7192   82.357   11.955   90.111   16.691   9.0463   0.6608   9.4389   0.8841 -0.3926563 1.103779 
1 1 1    6   32    8 o   17.359   0.5074  308.858   16.322  318.065   19.842  289.589   28.704   17.793   0.5576   16.926   0.8479 0.8670406 1.014839 
1 1 1    6   32    9 o   14.760   0.5457  217.979   16.040  197.001   21.558  243.993   24.007   13.971   0.7715   15.549   0.7720 -1.577229 1.091429 
1 1 1    6   32   10 o   10.923   0.5725  120.113   12.480  110.096   17.132  131.439   18.217   10.438   0.8207   11.408   0.7985 -0.9700708 1.145010 
1 1 1    6   32   11 o   21.589   0.5512  471.386   23.518  475.793   31.053  465.458   36.013   21.724   0.7147   21.454   0.8393 0.2702198 1.102406 
1 1 1    6   32   12 o   19.782   0.5366  391.793   20.955  375.683   27.283  414.968   32.724   19.303   0.7067   20.261   0.8075 -0.9587116 1.073117 
1 1 1    6   32   13 o   22.475   0.5460  506.298   24.119  489.467   31.105  531.679   38.196   22.029   0.7060   22.921   0.8332 -0.8917732 1.092093 
1 1 1    6   32   14 o   10.566   0.5818  111.626   12.206   95.282   16.345  132.231   18.352   9.6993   0.8426   11.433   0.8026 -1.733608 1.163675 
1 1 1    6   32   15 o   4.7728   0.8357   23.833   7.8756   20.949   10.333   27.830   12.165   4.4394   1.1534   5.1061   1.2098 -0.6666756 1.671488 
1 1 1    6   32   16 o   11.325   0.5438  129.681   11.709  129.365   14.467  130.282   19.937   11.326   0.6387   11.324   0.8803 0.2544403E-02 1.087612 
1 1 1    6   32   17 o   9.0115   0.6065   80.213   10.471   74.836   12.878   90.701   17.986   8.5962   0.7491   9.4268   0.9540 -0.8306160 1.212919 
1 1 1    6   32   18 o   8.2112   0.6893   72.747   10.340   79.958   12.718   58.687   17.758   8.8871   0.7155   7.5353   1.1783 1.351761 1.378580 
1 1 1    6   32   19 o   7.7343   0.7499   65.090   10.201   69.878   12.395   55.036   17.961   8.3007   0.7466   7.1680   1.3008 1.132648 1.499834 
1 1 1    6   32   20 o   8.4468   0.6664   71.578   10.495   69.045   12.630   77.231   18.866   8.2439   0.7660   8.6496   1.0906 -0.4056349 1.332717 
1 1 1    6   32   21 o   4.4994   1.0086   21.330   10.136   22.171   15.255   20.665   13.562   4.5820   1.4696   4.4168   1.3819 0.1651831 2.017277 
1 1 1    6   32   22 o   13.239   0.6411  178.919   16.674  174.881   21.544  184.951   26.332   13.083   0.8233   13.395   0.9829 -0.3112249 1.282196 
1 1 1    6   32   23 o   6.1014   1.0096   40.925   11.984   39.378   15.725   43.068   18.511   5.9883   1.3457   6.2145   1.5053 -0.2262716 2.019114 
1 1 1    6   32   24 o   12.924   0.5666  175.277   14.255  139.995   21.130  204.751   19.312   11.658   0.9062   14.190   0.6805 -2.531302 1.133297 
1 1 1    6   32   25 o   8.6344   0.6784   76.855   11.624   80.840   17.746   73.861   15.383   8.8137   1.0068   8.4551   0.9097 0.3586330 1.356868 
1 1 1    6   32   26 o   10.786   0.6007  121.173   12.798  111.478   19.171  128.966   17.188   10.362   0.9251   11.210   0.7666 -0.8480721 1.201443 
1 1 1    6   32   27 o   13.479   0.5509  187.723   14.791  185.070   21.827  189.976   20.113   13.370   0.8162   13.588   0.7401 -0.2172384 1.101827 
1 1 1    6   32   28 o   5.1678   1.1836   31.506   14.812   17.474   22.572   42.119   19.630   4.3849   1.7353   5.9507   1.6102 -1.565824 2.367272 
1 1 1    6   32   29 o   3.0687   0.9783  -6.3422   13.110 -19.3612   20.394   2.8260   17.114   2.8168   1.3376   3.3206   1.4281 -0.5038464 1.956635 
1 1 1    6   32   30 o   5.4149   1.1584   32.183   15.482   60.393   23.047   8.9843   20.900   7.0092   1.6682   3.8205   1.6078 3.188716 2.316865 
1 1 1    6   32   31 o   6.3106   1.1873   49.189   15.122   58.010   23.436   42.895   19.795   6.7593   1.7272   5.8620   1.6295 0.8972478 2.374573 
1 1 1    6   32   32 o   10.779   0.8598  131.108   18.416  131.096   27.550  131.118   24.760   10.705   1.2868   10.853   1.1407 -0.1481543 1.719576 
1 1 1    6   33    0 o   14.610   0.5034  211.119   12.651  207.359   14.502  223.088   25.875   14.372   0.5045   14.849   0.8713 -0.4771280 1.006841 
1 1 1    6   33    1 o   15.790   0.4980  245.189   13.852  238.697   16.045  264.192   27.452   15.417   0.5204   16.163   0.8492 -0.7460451 0.9959478 
1 1 1    6   33    2 o   12.267   0.5249  153.783   11.278  156.024   13.155  147.566   21.909   12.464   0.5277   12.070   0.9075 0.3936548 1.049817 
1 1 1    6   33    3 o   8.2774   0.6540   77.840   9.0305   87.441   10.656   53.375   17.010   9.3272   0.5712   7.2277   1.1767 2.099441 1.308071 
1 1 1    6   33    4 o   12.972   0.5094  168.792   12.077  167.551   14.384  171.755   22.232   12.913   0.5570   13.031   0.8531 -0.1182861 1.018794 
1 1 1    6   33    5 o   2.9426   0.8076   5.7692   6.5751   6.0731   8.1382   5.1977   11.158   2.8255   1.0617   3.0598   1.2171 -0.2342916 1.615125 
1 1 1    6   33    6 o   4.4958   0.8057   21.934   7.1418   23.996   8.9541   18.328   11.840   4.7789   0.9700   4.2127   1.2869 0.5662193 1.611479 
1 1 1    6   33    7 o   13.696   0.5229  192.185   13.171  196.966   15.895  181.707   23.530   13.997   0.5678   13.394   0.8784 0.6027136 1.045899 
1 1 1    6   33    8 o   20.002   0.5102  405.532   18.853  408.671   22.728  398.607   33.758   20.161   0.5637   19.843   0.8506 0.3180485 1.020437 
1 1 1    6   33    9 o   14.575   0.5498  213.864   15.943  207.158   21.337  222.341   23.991   14.323   0.7448   14.826   0.8091 -0.5027637 1.099700 
1 1 1    6   33   10 o   21.283   0.5522  453.112   23.321  421.744   30.738  495.660   35.799   20.432   0.7522   22.133   0.8087 -1.700792 1.104457 
1 1 1    6   33   11 o   5.6051   0.7966   33.140   8.7420   25.241   12.374   41.011   12.352   4.8622   1.2616   6.3480   0.9729 -1.485728 1.593183 
1 1 1    6   33   12 o   23.508   0.5504  553.705   25.443  530.346   32.805  588.970   40.308   22.913   0.7158   24.103   0.8362 -1.189178 1.100732 
1 1 1    6   33   13 f   9.5667   0.5914   93.667   11.207  100.536   15.224   85.541   16.558   9.9645   0.7639   9.1689   0.9029 0.7955971 1.182714 
1 1 1    6   33   14 o   14.794   0.4938  217.921   14.015  209.717   17.359  233.282   23.752   14.422   0.6018   15.167   0.7830 -0.7452927 0.9875720 
1 1 1    6   33   15 o   16.687   0.5049  281.809   15.865  281.640   19.414  282.148   27.526   16.714   0.5808   16.660   0.8261 0.5378151E-01 1.009814 
1 1 1    6   33   16 o   7.4007   0.6572   57.295   9.2841   61.068   11.759   51.050   15.129   7.7585   0.7578   7.0429   1.0740 0.7155161 1.314453 
1 1 1    6   33   17 o   9.6754   0.5454   91.400   10.241   80.923   12.752  110.436   17.189   8.9355   0.7135   10.415   0.8252 -1.479637 1.090891 
1 1 1    6   33   18 o   9.0418   0.5878   82.307   10.129   79.901   12.475   86.964   17.355   8.8756   0.7027   9.2081   0.9424 -0.3324232 1.175565 
1 1 1    6   33   19 o   14.381   0.5897  210.453   16.785  205.618   22.091  217.057   25.817   14.206   0.7775   14.556   0.8868 -0.3494072 1.179403 
1 1 1    6   33   20 o   12.596   0.6145  161.716   15.329  156.761   20.181  168.476   23.569   12.388   0.8145   12.805   0.9203 -0.4173012 1.229003 
1 1 1    6   33   21 o   6.6688   0.9109   48.386   11.685   48.828   16.004   47.881   17.102   6.7218   1.2360   6.6158   1.3385 0.1060138 1.821862 
1 1 1    6   33   22 o   13.150   0.6109  176.224   15.948  166.087   21.083  189.780   24.382   12.726   0.8283   13.574   0.8981 -0.8479195 1.221780 
1 1 1    6   33   23 o   5.5424   0.8889   34.342   9.5523   28.859   15.803   37.499   11.991   5.0813   1.4708   6.0036   0.9986 -0.9222884 1.777793 
1 1 1    6   33   24 o   11.397   0.5709  134.995   12.817  124.763   19.431  142.876   17.053   10.979   0.8850   11.816   0.7216 -0.8372993 1.141898 
1 1 1    6   33   25 o   3.4353   0.9377   9.1825   8.8938   12.804   14.569   7.0313   11.229   3.7539   1.4184   3.1166   1.2269 0.6373773 1.875400 
1 1 1    6   33   26 o   15.747   0.5302  259.071   16.474  223.604   24.091  290.224   22.578   14.673   0.8209   16.821   0.6711 -2.147389 1.060342 
1 1 1    6   33   27 o   4.3242   0.9334   21.554   9.3318   11.554   14.820   28.124   12.012   3.6545   1.4178   4.9939   1.2144 -1.339439 1.866824 
1 1 1    6   33   28 o   7.3429   1.0793   61.561   15.957   99.762   24.435   33.159   21.069   9.4715   1.2899   5.2144   1.7308 4.257020 2.158591 
1 1 1    6   33   29 o   4.2193   1.1593   18.127   13.912   20.203   21.262   16.573   18.396   4.3693   1.6974   4.0693   1.5794 0.2999506 2.318546 
1 1 1    6   33   30 o   6.1866   1.1394   45.996   15.413   75.890   23.395   23.071   20.487   7.9026   1.5355   4.4707   1.6837 3.431856 2.278705 
1 1 1    6   33   31 o   7.4380   1.0774   69.974   15.447   56.737   23.893   79.480   20.248   6.5051   1.7833   8.3708   1.2095 -1.865717 2.154749 
1 1 1    6   34    0 o   15.930   0.5077  250.555   13.968  245.260   16.033  267.231   28.452   15.624   0.5131   16.237   0.8762 -0.6123505 1.015354 
1 1 1    6   34    1 o   10.146   0.5495  102.316   9.5427  100.721   10.921  107.464   19.623   10.009   0.5455   10.283   0.9541 -0.2736835 1.099096 
1 1 1    6   34    2 o   12.697   0.5218  161.962   11.582  161.094   13.427  164.485   22.889   12.660   0.5303   12.733   0.8988 -0.7261562E-01 1.043597 
1 1 1    6   34    3 f   11.272   0.5474  131.942   10.777  135.946   12.609  121.087   20.762   11.629   0.5422   10.915   0.9511 0.7139292 1.094789 
1 1 1    6   34    4 o   8.6398   0.5685   73.602   8.9833   70.900   10.634   80.335   16.786   8.3893   0.6338   8.8903   0.9441 -0.5010262 1.137091 
1 1 1    6   34    5 o   12.092   0.5155  146.285   11.471  144.160   13.710  151.243   20.943   11.970   0.5727   12.214   0.8573 -0.2442369 1.031022 
1 1 1    6   34    6 o   5.5644   0.7455   34.630   7.5389   39.579   9.3366   25.358   12.779   6.2577   0.7460   4.8712   1.2909 1.386534 1.490990 
1 1 1    6   34    7 o   13.696   0.5298  196.945   13.243  209.155   16.066  171.071   23.389   14.417   0.5572   12.974   0.9014 1.443113 1.059670 
1 1 1    6   34    8 o   17.446   0.5206  316.222   16.620  330.010   20.094  286.354   29.573   18.107   0.5548   16.785   0.8809 1.322372 1.041103 
1 1 1    6   34    9 o   15.944   0.5448  254.844   17.275  231.094   23.013  285.507   26.148   15.105   0.7618   16.784   0.7790 -1.679482 1.089544 
1 1 1    6   34   10 o   11.955   0.5595  144.832   13.330  142.988   18.053  147.043   19.766   11.878   0.7599   12.032   0.8214 -0.1538553 1.118979 
1 1 1    6   34   11 o   16.256   0.4956  263.722   15.280  256.140   18.713  278.894   26.471   15.938   0.5870   16.573   0.7986 -0.6349783 0.9911456 
1 1 1    6   34   12 o   19.902   0.5344  400.171   20.909  393.355   27.076  410.240   32.910   19.718   0.6866   20.087   0.8192 -0.3694191 1.068861 
1 1 1    6   34   13 o   11.885   0.5370  141.886   12.697  128.570   16.942  158.951   19.179   11.257   0.7525   12.513   0.7664 -1.256217 1.074045 
1 1 1    6   34   14 o   18.659   0.4808  339.941   17.090  313.875   20.838  393.489   29.867   17.633   0.5909   19.684   0.7587 -2.050474 0.9616247 
1 1 1    6   34   15 o   9.1166   0.6287   84.720   11.442   91.526   16.754   78.770   15.665   9.4593   0.8856   8.7739   0.8927 0.6854753 1.257431 
1 1 1    6   34   16 o   3.2169   0.7697   7.2007   6.9208  -3.9341   9.7768   18.384   9.7981   2.2950   1.0290   4.1389   1.1450 -1.843850 1.539460 
1 1 1    6   34   17 o   20.952   0.5653  450.346   23.218  460.552   30.205  435.610   36.297   21.289   0.7094   20.616   0.8803 0.6729527 1.130588 
1 1 1    6   34   18 o   2.3070   0.7507  -7.0050   7.7466 -12.0093   13.162  -4.3525   9.5821   2.3707   1.1098   2.2433   1.0112 0.1273608 1.501359 
1 1 1    6   34   19 o   3.2614   0.8980   7.3886   8.6525   0.5433   13.913   11.706   11.049   3.0027   1.2893   3.5201   1.2502 -0.5174429 1.795911 
1 1 1    6   34   20 o   9.3580   0.6661   90.429   12.453   87.741   17.129   93.443   18.136   9.2148   0.9294   9.5011   0.9544 -0.2863665 1.332184 
1 1 1    6   34   21 o   15.226   0.5921  238.260   17.717  236.647   22.999  240.613   27.785   15.203   0.7564   15.249   0.9110 -0.4685402E-01 1.184103 
1 1 1    6   34   22 o   12.052   0.5404  147.947   12.907  158.113   19.866  140.521   16.979   12.391   0.8016   11.712   0.7248 0.6787062 1.080724 
1 1 1    6   34   23 o   3.3369   0.8771   10.281   7.5916   5.4386   14.145   12.241   8.9972   3.2475   1.3412   3.4264   1.1307 -0.1788976 1.754248 
1 1 1    6   34   24 o   8.0830   0.6568   68.137   10.334   70.494   16.736   66.684   13.137   8.1532   1.0264   8.0129   0.8198 0.1402369 1.313560 
1 1 1    6   34   25 o   17.451   0.5083  313.562   17.702  321.577   26.039  306.674   24.138   17.644   0.7379   17.259   0.6993 0.3856525 1.016612 
1 1 1    6   34   26 o   12.047   0.5558  151.988   13.270  143.197   19.767  159.201   17.905   11.691   0.8454   12.404   0.7218 -0.7128620 1.111606 
1 1 1    6   34   27 o   4.2549   0.9694   19.778   9.2620   26.796   14.895   15.355   11.826   4.7505   1.4416   3.7593   1.2964 0.9911127 1.938814 
1 1 1    6   34   28 o   8.6105   0.9716   94.524   13.287   67.842   25.614  104.347   15.541   7.2470   1.7801   9.9739   0.7791 -2.726955 1.943124 
1 1 1    6   34   29 o   4.3054   1.1492   18.480   13.909   34.430   21.620   7.2176   18.168   5.1184   1.7535   3.4924   1.4858 1.626009 2.298315 
1 1 1    6   35    0 o   12.484   0.5482  161.131   11.351  163.753   12.924  152.279   23.744   12.759   0.5065   12.209   0.9724 0.5505638 1.096423 
1 1 1    6   35    1 o   4.7040   0.8050   25.740   6.8008   28.437   7.6915   16.078   14.559   5.3006   0.7255   4.1074   1.4372 1.193136 1.609915 
1 1 1    6   35    2 o   20.545   0.5046  410.013   18.410  391.245   21.336  464.708   36.423   19.713   0.5412   21.377   0.8519 -1.664532 1.009266 
1 1 1    6   35    3 o   13.705   0.4996  181.064   12.318  170.431   14.354  210.778   23.995   13.008   0.5517   14.401   0.8331 -1.392641 0.9992190 
1 1 1    6   35    4 o   4.8711   0.7752   21.697   6.9100   15.930   8.1329   36.667   13.103   3.8743   1.0313   5.8679   1.1576 -1.993576 1.550380 
1 1 1    6   35    5 o   5.9317   0.7282   37.502   7.6516   38.723   9.1782   34.720   13.855   6.1817   0.7424   5.6818   1.2529 0.4998965 1.456338 
1 1 1    6   35    6 o   11.226   0.5125  122.657   10.766  114.286   12.907  141.795   19.517   10.642   0.6064   11.809   0.8264 -1.166412 1.025000 
1 1 1    6   35    7 o   13.071   0.5054  171.229   12.297  168.147   14.826  178.021   22.012   12.914   0.5741   13.228   0.8321 -0.3139944 1.010868 
1 1 1    6   35    8 f   16.620   0.5096  281.163   15.582  283.199   18.725  276.578   28.097   16.761   0.5586   16.478   0.8526 0.2839508 1.019260 
1 1 1    6   35    9 o   6.3774   0.9588   41.659   12.229   41.659   12.229   0.0000   0.0000   6.3774   0.9588  ?   ?       ?      ? 
1 1 1    6   35   10 o   14.106   0.7236  201.855   20.415  201.855   20.415   0.0000   0.0000   14.106   0.7236  ?   ?       ?      ? 
1 1 1    6   35   11 o   12.533   0.7230  159.466   18.122  159.466   18.122   0.0000   0.0000   12.533   0.7230  ?   ?       ?      ? 
1 1 1    6   35   12 o   21.417   0.5486  469.384   22.937  477.903   29.564  456.504   36.353   21.707   0.6810   21.127   0.8603 0.5797138 1.097214 
1 1 1    6   35   13 o   7.3794   0.8285   50.311   11.152   91.816   19.833   31.120   13.486   9.4179   1.0529   5.3409   1.2793 4.077006 1.656917 
1 1 1    6   35   14 o   14.178   0.5593  208.697   15.562  241.764   21.363  171.317   22.714   15.429   0.6923   12.927   0.8785 2.501534 1.118556 
1 1 1    6   35   15 o   10.020   0.5917  102.771   11.848  103.485   17.131  102.117   16.403   10.049   0.8524   9.9912   0.8209 0.5789757E-01 1.183386 
1 1 1    6   35   16 o   15.818   0.5471  257.273   17.153  271.360   23.194  240.267   25.483   16.325   0.7104   15.311   0.8322 1.014507 1.094143 
1 1 1    6   35   17 o   2.9900   0.8049   6.1723   7.2531  -6.0792   12.773   12.003   8.8116   2.5538   1.1578   3.4262   1.1184 -0.8724067 1.609751 
1 1 1    6   35   18 o   13.203   0.5650  177.957   14.867  158.815   20.302  200.092   21.831   12.434   0.8164   13.972   0.7813 -1.538218 1.129989 
1 1 1    6   35   19 o   6.0970   0.8361   40.326   9.8855   38.450   14.988   41.771   13.152   5.8811   1.3080   6.3129   1.0417 -0.4317837 1.672138 
1 1 1    6   35   20 o   5.6744   0.7985   36.093   8.2386   31.333   14.554   38.337   9.9939   5.2589   1.3701   6.0899   0.8205 -0.8309078 1.596974 
1 1 1    6   35   21 o   3.8458   0.9139   15.213   7.7895   16.677   14.438   14.612   9.2514   4.0162   1.4288   3.6754   1.1400 0.3408184 1.827834 
1 1 1    6   35   22 o   8.2064   0.6715   74.804   10.136   58.737   16.924   83.790   12.657   7.3873   1.1455   9.0256   0.7011 -1.638299 1.343035 
1 1 1    6   35   23 o   3.8157   0.8477   16.478   7.9934   3.0213   13.878   23.158   9.7782   3.0660   1.3013   4.5653   1.0866 -1.499327 1.695308 
1 1 1    6   35   24 o   7.8408   0.6577   65.522   9.8405   63.498   16.390   66.662   12.305   7.6763   1.0676   8.0053   0.7686 -0.3289866 1.315449 
1 1 1    6   35   25 o   8.3410   0.6416   75.970   10.150   65.923   16.523   82.058   12.863   7.7968   1.0596   8.8852   0.7239 -1.088409 1.283241 
1 1 1    6   35   26 o   3.9563   0.8662   18.391   8.5571   3.6074   14.375   26.503   10.649   3.0880   1.3179   4.8246   1.1244 -1.736659 1.732370 
1 1 1    6   35   27 o   12.028   0.7876  174.346   15.736  130.430   29.822  191.293   18.525   10.507   1.4192   13.548   0.6837 -3.041778 1.575258 
1 1 1    6   36    0 o   29.465   0.5658  850.863   29.227  817.619   33.688  952.058   58.776   28.458   0.5919   30.471   0.9644 -2.012964 1.131575 
1 1 1    6   36    1 o   14.221   0.5262  203.909   12.834  202.589   14.739  208.048   26.101   14.181   0.5197   14.261   0.9151 -0.8005810E-01 1.052397 
1 1 1    6   36    2 o   6.3609   0.8156   59.110   8.0884   71.862   9.2390   17.261   16.737   8.4422   0.5472   4.2796   1.5366 4.162564 1.631141 
1 1 1    6   36    3 o   11.513   0.5219  130.180   10.646  125.346   12.347  144.186   21.019   11.148   0.5538   11.877   0.8848 -0.7296534 1.043837 
1 1 1    6   36    4 o   9.8748   0.5524   98.858   9.7052   98.413   11.372  100.050   18.623   9.8731   0.5759   9.8764   0.9428 -0.3280640E-02 1.104769 
1 1 1    6   36    5 o   3.2465   0.8227   8.3293   6.3409   6.0611   7.5569   13.726   11.656   2.7467   1.0249   3.7462   1.2873 -0.9995372 1.645455 
1 1 1    6   36    6 o   4.0553   0.8334   17.451   6.9593   17.619   8.6130   17.136   11.812   4.0548   1.0528   4.0558   1.2923 -0.9536743E-03 1.666866 
1 1 1    6   36    7 o   5.6270   0.7489   35.283   7.7171   39.603   9.6128   27.450   12.943   6.2357   0.7708   5.0182   1.2842 1.217479 1.497786 
1 1 1    6   36    8 o   13.304   0.5541  191.907   13.157  209.799   15.898  153.013   23.440   14.415   0.5514   12.192   0.9613 2.222689 1.108198 
1 1 1    6   36    9 o   6.5220   0.6962   43.918   9.0642   46.845   12.808   40.980   12.829   6.7470   0.9492   6.2970   1.0187 0.4499660 1.392356 
1 1 1    6   36   10 o   8.0040   0.8753   65.689   14.012   65.689   14.012   0.0000   0.0000   8.0040   0.8753  ?   ?       ?      ? 
1 1 1    6   36   11 o   27.898   0.9985  804.841   55.709  804.841   55.709   0.0000   0.0000   27.898   0.9985  ?   ?       ?      ? 
1 1 1    6   36   12 o   10.936   1.0389  124.210   22.724  124.210   22.724   0.0000   0.0000   10.936   1.0389  ?   ?       ?      ? 
1 1 1    6   36   13 o   7.0010   1.4103   54.178   19.064   54.178   19.064   0.0000   0.0000   7.0010   1.4103  ?   ?       ?      ? 
1 1 1    6   36   14 o   11.156   0.5588  127.492   12.458  121.212   17.495  133.953   17.744   10.872   0.8046   11.439   0.7756 -0.5671921 1.117560 
1 1 1    6   36   15 o   16.285   0.5402  272.966   17.448  283.688   23.522  259.850   26.016   16.671   0.7055   15.899   0.8182 0.7715092 1.080320 
1 1 1    6   36   16 o   22.528   0.5559  519.621   24.739  509.377   32.406  533.930   38.298   22.307   0.7264   22.748   0.8418 -0.4412975 1.111850 
1 1 1    6   36   17 o   16.840   0.5399  291.495   18.079  288.764   24.257  294.907   27.115   16.776   0.7230   16.904   0.8020 -0.1281528 1.079771 
1 1 1    6   36   18 f   14.909   0.5493  229.826   16.323  231.577   22.243  227.783   24.029   14.992   0.7419   14.826   0.8104 0.1654778 1.098657 
1 1 1    6   36   19 o   5.8102   0.7688   37.254   7.8669   35.048   14.579   38.160   9.3440   5.5454   1.3314   6.0750   0.7691 -0.5295744 1.537519 
1 1 1    6   36   20 o   6.2211   0.7513   43.063   8.2502   38.839   14.813   44.963   9.9335   5.8479   1.3002   6.5944   0.7532 -0.7465158 1.502593 
1 1 1    6   36   21 o   5.5177   0.8007   36.305   8.0229   26.128   14.250   41.029   9.7077   4.7494   1.4030   6.2861   0.7722 -1.536716 1.601449 
1 1 1    6   36   22 o   4.7830   0.8836   25.407   8.0185   28.578   14.738   24.073   9.5567   4.9204   1.4193   4.6456   1.0529 0.2747817 1.767190 
1 1 1    6   36   23 o   2.8681   0.8376   2.3678   7.2222   11.117   13.521  -1.1247   8.5430   3.4983   1.3551   2.2379   0.9848 1.260438 1.675174 
1 1 1    6   36   24 o   9.9691   0.5756  104.229   11.224  107.624   17.929  102.041   14.393   10.050   0.8920   9.8881   0.7278 0.1619368 1.151215 
1 1 1    6   36   25 o   13.093   0.5287  179.854   13.657  181.933   21.137  178.364   17.893   13.107   0.8063   13.080   0.6840 0.2645683E-01 1.057365 
1 1 1    6   37    0 o   14.116   0.5333  199.124   12.980  195.397   14.903  210.836   26.416   13.913   0.5356   14.320   0.9223 -0.4075861 1.066580 
1 1 1    6   37    1 o   10.592   0.6228  124.075   11.117  133.776   12.990   97.516   21.493   11.505   0.5645   9.6790   1.1103 1.826449 1.245541 
1 1 1    6   37    2 o   16.315   0.5708  287.741   15.900  304.951   18.571  240.481   30.774   17.380   0.5343   15.250   1.0090 2.130007 1.141680 
1 1 1    6   37    3 o   6.9221   0.8246   63.294   9.0750   77.491   10.772   28.581   16.844   8.7471   0.6158   5.0972   1.5300 3.649920 1.649218 
1 1 1    6   37    4 o   5.2622   0.7853   34.647   7.5865   42.317   9.0564   16.602   13.891   6.4509   0.7019   4.0734   1.4050 2.377510 1.570600 
1 1 1    6   37    5 f   19.805   0.5926  432.273   20.307  471.289   24.109  336.992   37.675   21.592   0.5583   18.017   1.0456 3.575144 1.185266 
1 1 1    6   37    6 o   2.9948   0.8307   6.0520   7.2473   6.0512   9.9596   6.0529   10.566   2.9665   1.1591   3.0231   1.1901 -0.5659151E-01 1.661309 
1 1 1    6   37    7 o   12.645   0.5032  157.766   11.813  149.715   14.112  176.620   21.596   12.161   0.5802   13.129   0.8224 -0.9674654 1.006497 
1 1 1    6   37    8 o   9.3409   0.5440   89.307   9.5150   89.530   11.597   88.848   16.643   9.3950   0.6172   9.2869   0.8960 0.1081543 1.088034 
1 1 1    6   37    9 o   5.5877   0.9774   30.904   10.062   46.073   19.143   25.113   11.827   6.3918   1.5198   4.7836   1.2295 1.608181 1.954819 
1 1 1    6   37   10 f   4.5257   0.9811   22.666   9.0117   17.746   18.857   24.122   10.259   4.3439   1.6193   4.7074   1.1081 -0.3635049 1.962144 
1 1 1    6   37   11 o   4.3952   1.4935   20.365   15.683   20.365   15.683   0.0000   0.0000   4.3952   1.4935  ?   ?       ?      ? 
1 1 1    6   37   12 o   10.539   1.0409  116.443   21.940  116.443   21.940   0.0000   0.0000   10.539   1.0409  ?   ?       ?      ? 
1 1 1    6   37   13 o   5.5661   1.5286   35.642   17.537   35.642   17.537   0.0000   0.0000   5.5661   1.5286  ?   ?       ?      ? 
1 1 1    6   37   14 o   6.8812   1.0479   50.107   14.421   50.107   14.421   0.0000   0.0000   6.8812   1.0479  ?   ?       ?      ? 
1 1 1    6   37   15 o   2.2185   1.0362  -9.4014   11.362  -9.4014   11.362   0.0000   0.0000   2.2185   1.0362  ?   ?       ?      ? 
1 1 1    6   37   16 o   2.6000   1.1586  -2.9053   12.190  -2.9053   12.190   0.0000   0.0000   2.6000   1.1586  ?   ?       ?      ? 
1 1 1    6   37   17 f   2.3555   0.7287  -0.1424   5.1548   1.9005   12.034  -0.6015   5.7046   2.8365   1.2080   1.8744   0.8152 0.9621400 1.457381 
1 1 1    6   37   18 f   4.7937   0.8062   22.667   6.8289   33.405   13.829   19.204   7.8533   5.4021   1.2964   4.1853   0.9588 1.216847 1.612466 
1 1 1    6   37   19 o   8.5396   0.5798   77.137   9.1508   74.039   16.183   78.593   11.095   8.3356   0.9707   8.7436   0.6345 -0.4080334 1.159652 
1 1 1    6   37   20 o   4.7732   0.8238   24.124   7.0956   30.506   13.859   21.857   8.2602   5.0955   1.3415   4.4509   0.9564 0.6445885 1.647558 
1 1 1    6   37   21 o   3.1504   0.8479   8.0178   6.4684   12.371   13.441   6.7058   7.3791   3.5742   1.3595   2.7267   1.0137 0.8474677 1.695793 
1 1 1    6   37   22 o   9.7599   0.5509   99.848   10.382  101.928   17.094   98.632   13.069   9.7768   0.8742   9.7429   0.6707 0.3383732E-01 1.101852 
1 1 1    6   37   23 f   4.9200   0.8567   25.878   7.8854   36.710   14.408   21.246   9.4217   5.5401   1.3192   4.2999   1.0932 1.240193 1.713306 
1 1 1    6   38    0 o   7.0869   0.9765   58.098   13.261   36.569   19.753   75.765   17.893   5.6585   1.6462   8.5154   1.0506 -2.856877 1.952931 
1 1 1    6   38    1 o   11.629   0.5653  139.852   11.328  140.973   13.095  136.523   22.577   11.799   0.5549   11.459   0.9851 0.3399382 1.130649 
1 1 1    6   38    2 o   5.8796   0.8051   38.506   8.3322   40.540   9.8935   33.544   15.454   6.2873   0.7868   5.4719   1.4049 0.8153939 1.610186 
1 1 1    6   38    3 o   10.794   0.6510  132.982   11.966  149.133   14.264   94.617   21.984   12.125   0.5882   9.4640   1.1614 2.660618 1.301903 
1 1 1    6   38    4 o   8.8147   0.6498   88.159   9.5460   96.517   11.173   65.568   18.369   9.7566   0.5726   7.8729   1.1666 1.883652 1.299558 
1 1 1    6   38    5 o   14.808   0.5409  231.132   14.033  238.630   16.471  211.276   26.803   15.352   0.5364   14.264   0.9395 1.087682 1.081890 
1 1 1    6   38    6 o   11.543   0.5818  139.849   12.485  144.782   15.266  129.885   21.694   11.923   0.6402   11.163   0.9718 0.7608385 1.163664 
1 1 1    6   38    7 o   7.7346   0.6998   67.645   9.6401   80.044   12.316   48.035   15.489   8.8473   0.6960   6.6218   1.2143 2.225560 1.399645 
1 1 1    6   38    8 o   9.9215   0.9171  102.519   18.198  102.519   18.198   0.0000   0.0000   9.9215   0.9171  ?   ?       ?      ? 
1 1 1    6   38    9 o   3.5974   1.5523   2.8763   20.361   2.8763   20.361   0.0000   0.0000   3.5974   1.5523  ?   ?       ?      ? 
1 1 1    6   38   10 o   11.131   1.3021  135.506   28.989  135.506   28.989   0.0000   0.0000   11.131   1.3021  ?   ?       ?      ? 
1 1 1    6   38   11 o   4.4435   1.7266   18.936   22.005   18.936   22.005   0.0000   0.0000   4.4435   1.7266  ?   ?       ?      ? 
1 1 1    6   38   12 o   5.5986   1.9550   38.200   26.935   38.200   26.935   0.0000   0.0000   5.5986   1.9550  ?   ?       ?      ? 
1 1 1    6   38   13 o   9.8535   0.9368  102.163   18.461  102.163   18.461   0.0000   0.0000   9.8535   0.9368  ?   ?       ?      ? 
1 1 1    6   38   14 o   6.5394   1.3369   48.764   16.895   48.764   16.895   0.0000   0.0000   6.5394   1.3369  ?   ?       ?      ? 
1 1 1    6   38   15 o   8.9593   0.9527   85.072   17.071   85.072   17.071   0.0000   0.0000   8.9593   0.9527  ?   ?       ?      ? 
1 1 1    6   38   16 o   7.9048   0.9316   66.347   14.728   66.347   14.728   0.0000   0.0000   7.9048   0.9316  ?   ?       ?      ? 
1 1 1    6   38   17 o   8.3996   0.9260   75.120   15.556   75.120   15.556   0.0000   0.0000   8.3996   0.9260  ?   ?       ?      ? 
1 1 1    6   38   18 o   4.6900   1.3508   25.978   13.360   25.978   13.360   0.0000   0.0000   4.6900   1.3508  ?   ?       ?      ? 
1 1 1    6   38   19 o   6.7274   0.7393   51.446   9.1875   43.861   14.738   56.267   11.750   6.1526   1.2405   7.3021   0.8046 -1.149485 1.478597 
1 1 1    6   38   20 o   14.294   0.4775  207.104   13.402  243.489   21.601  184.333   17.089   15.259   0.7078   13.329   0.6410 1.929798 0.9549536 
1 1 1    6   39    0 o   7.8060   0.9072   67.717   13.664   62.805   20.370   71.735   18.425   7.4266   1.4233   8.1854   1.1255 -0.7587819 1.814471 
1 1 1    6   39    1 o   3.3755   0.8472   10.157   6.2618   9.0594   7.1088   13.958   13.227   2.9929   1.0056   3.7581   1.3638 -0.7651932 1.694398 
1 1 1    6   39    2 o   4.3915   0.8930   21.062   7.8720   20.155   9.5249   23.018   13.983   4.2657   1.1069   4.5173   1.4016 -0.2515960 1.785934 
1 1 1    6   39    3 o   14.843   0.5910  243.521   14.958  260.041   17.530  199.286   28.686   15.990   0.5482   13.697   1.0472 2.293062 1.181951 
1 1 1    6   39    4 f   14.681   0.6000  241.084   14.934  260.245   17.525  190.268   28.539   15.996   0.5478   13.365   1.0677 2.630153 1.199987 
1 1 1    6   39    5 o   6.8633   0.6259   46.734   7.9123   43.115   9.3548   55.830   14.831   6.4696   0.7230   7.2570   1.0218 -0.7874241 1.251736 
1 1 1    6   39    6 o   14.358   0.5625  223.999   13.924  235.930   16.324  192.137   26.675   15.233   0.5358   13.483   0.9892 1.750572 1.125011 
1 1 1    6   39    7 o   8.4645   0.9014   72.130   14.030  121.341   23.739   45.714   17.393   10.631   1.1165   6.2979   1.4153 4.333188 1.802714 
1 1 1    6   39    8 o   7.5711   1.0827   61.374   16.395   61.374   16.395   0.0000   0.0000   7.5711   1.0827  ?   ?       ?      ? 
1 1 1    6   39    9 o   5.7625   1.7504   40.784   21.951   40.784   21.951   0.0000   0.0000   5.7625   1.7504  ?   ?       ?      ? 
1 1 1    6   39   10 o   10.593   1.3080  124.610   27.713  124.610   27.713   0.0000   0.0000   10.593   1.3080  ?   ?       ?      ? 
1 1 1    6   39   11 o   5.7796   1.7776   41.954   22.549   41.954   22.549   0.0000   0.0000   5.7796   1.7776  ?   ?       ?      ? 
1 1 1    6   39   12 o   17.228   1.1781  326.418   40.593  326.418   40.593   0.0000   0.0000   17.228   1.1781  ?   ?       ?      ? 
1 1 1    6   39   13 o   7.9341   1.2362   70.188   19.617   70.188   19.617   0.0000   0.0000   7.9341   1.2362  ?   ?       ?      ? 
1 1 1    6   39   14 o   8.3230   1.1514   76.399   19.166   76.399   19.166   0.0000   0.0000   8.3230   1.1514  ?   ?       ?      ? 
1 1 1    6   39   15 o   10.505   1.0531  120.347   22.126  120.347   22.126   0.0000   0.0000   10.505   1.0531  ?   ?       ?      ? 
1 1 1    6   39   16 o   10.299   0.9881  115.177   20.352  115.177   20.352   0.0000   0.0000   10.299   0.9881  ?   ?       ?      ? 
1 1 1    6   39   17 o   5.2237   1.5098   34.212   16.664   34.212   16.664   0.0000   0.0000   5.2237   1.5098  ?   ?       ?      ? 
1 1 1    6   40    0 o   7.4846   0.9434   64.785   13.459   51.803   19.967   75.595   18.220   6.5945   1.5416   8.3747   1.0878 -1.780189 1.886730 
1 1 1    6   40    1 o   14.247   0.7118  215.794   20.243  234.169   29.606  199.661   27.741   14.821   0.9988   13.672   1.0145 1.148981 1.423650 
1 1 1    6   40    2 o   12.825   0.6114  184.462   13.237  197.555   15.473  148.717   25.566   13.912   0.5561   11.738   1.0890 2.174300 1.222783 
1 1 1    6   40    3 o   6.3067   0.7435   42.690   8.4072   41.707   10.080   44.936   15.239   6.3228   0.7971   6.2906   1.2552 0.3216124E-01 1.486957 
1 1 1    6   40    4 o   5.6245   0.8018   39.211   8.1233   46.010   9.8293   24.562   14.428   6.6579   0.7382   4.5912   1.4236 2.066683 1.603563 
1 1 1    6   40    5 o   23.366   0.6427  622.589   24.894  669.176   28.938  489.942   48.829   25.578   0.5657   21.153   1.1542 4.425383 1.285353 
1 1 1    6   40    6 o   3.7786   0.7592   15.621   7.4153   27.356   9.6164  -1.5926   11.647   4.9772   1.0007   2.5800   1.1419 2.397182 1.518385 
1 1 1    6   40    7 o   8.4901   0.7808   75.373   13.258   75.373   13.258   0.0000   0.0000   8.4901   0.7808  ?   ?       ?      ? 
1 1 1    6   40    8 o   12.963   0.7895  176.019   20.468  176.019   20.468   0.0000   0.0000   12.963   0.7895  ?   ?       ?      ? 
1 1 1    6   40    9 o   3.6943   1.5632   8.2494   19.929   8.2494   19.929   0.0000   0.0000   3.6943   1.5632  ?   ?       ?      ? 
1 1 1    6   40   10 o   5.2481   1.7711   35.353   22.054   35.353   22.054   0.0000   0.0000   5.2481   1.7711  ?   ?       ?      ? 
1 1 1    6   40   11 o   6.9181   1.7187   61.641   23.675   61.641   23.675   0.0000   0.0000   6.9181   1.7187  ?   ?       ?      ? 
1 1 1    6   40   12 o   15.761   1.1917  279.926   37.567  279.926   37.567   0.0000   0.0000   15.761   1.1917  ?   ?       ?      ? 
1 1 1    6   40   13 o   7.7905   1.2744   69.744   19.857   69.744   19.857   0.0000   0.0000   7.7905   1.2744  ?   ?       ?      ? 
1 1 1    6   41    0 o   6.2836   0.9862   49.026   12.654   28.700   18.723   66.117   17.168   4.8194   1.6319   7.7477   1.1080 -2.928217 1.972441 
1 1 1    6   41    1 o   9.2786   0.8155   96.438   14.947   86.694   22.021  104.762   20.355   8.7521   1.2580   9.8050   1.0380 -1.052854 1.630952 
1 1 1    6   41    2 o   3.9314   0.8236   18.941   7.0880   22.457   8.2799   9.2974   13.713   4.4992   0.9500   3.3635   1.3456 1.135670 1.647116 
1 1 1    6   41    3 o   5.9909   0.8260   46.840   8.5584   54.901   10.169   27.263   15.848   7.2586   0.7005   4.7232   1.4961 2.535399 1.651920 
1 1 1    6   41    4 o   8.7297   0.6390   86.020   8.7688   89.417   9.9016   73.668   18.880   9.3422   0.5299   8.1172   1.1630 1.224999 1.278003 
1 1 1    6   41    5 o   11.318   0.6981  151.513   14.037  180.209   17.625  101.740   23.213   13.164   0.6694   9.4729   1.2252 3.691011 1.396178 
1 1 1    6   41    6 o   9.1734   0.8409   89.546   15.427   89.546   15.427   0.0000   0.0000   9.1734   0.8409  ?   ?       ?      ? 
1 1 1    6   41    7 f   5.3492   1.0523   32.323   10.857   32.323   10.857   0.0000   0.0000   5.3492   1.0523  ?   ?       ?      ? 
1 1 1    7    0    0 o   59.797   1.0613  3587.23  126.723  3503.18  178.821  3672.01  179.607   59.090   1.5154   60.504   1.4863 -0.000000 0.000000 
1 1 1    7    0    1 o   15.700   0.6394  249.201   19.858  224.932   27.810  274.449   28.365   14.905   0.9415   16.495   0.8652 -0.000000 0.000000 
1 1 1    7    0    2 o   37.764   0.8173  1435.89   61.371  1556.41   86.105  1311.44   87.495   39.392   1.0948   36.137   1.2137 -0.000000 0.000000 
1 1 1    7    0    3 o  104.306   1.6886 10940.53  351.559 10424.80  496.646 11458.48  497.714  101.825   2.4419  106.787   2.3329 -0.000000 0.000000 
1 1 1    7    0    4 o   3.8479   1.0139   20.109   7.5838   24.958   10.646   15.113   10.806   4.4835   1.3603   3.2123   1.5039 -0.000000 0.000000 
1 1 1    7    0    5 o   9.8785   0.6890  100.459   13.307   98.201   18.703  102.774   18.938   9.7611   0.9807   9.9960   0.9682 -0.000000 0.000000 
1 1 1    7    0    6 o   40.433   0.8493  1641.56   68.543  1644.92   96.739  1638.18   97.130   40.476   1.1974   40.391   1.2048 -0.000000 0.000000 
1 1 1    7    0    7 o   15.723   0.6705  251.047   20.801  277.560   29.343  224.264   29.492   16.580   0.8908   14.865   1.0025 -0.000000 0.000000 
1 1 1    7    0    8 o   16.257   0.6742  267.449   21.717  249.722   30.487  285.712   30.944   15.700   0.9797   16.815   0.9265 -0.000000 0.000000 
1 1 1    7    0    9 o   4.8600   1.0981   30.215   9.7014   37.781   13.900   23.030   13.546   5.6818   1.4136   4.0381   1.6807 -0.000000 0.000000 
1 1 1    7    0   10 o   36.286   0.8095  1324.80   58.562  1384.83   82.678  1264.35   82.962   37.119   1.1160   35.453   1.1729 -0.000000 0.000000 
1 1 1    7    0   11 o   9.6008   0.7505   95.976   13.857   85.505   19.581  106.482   19.614   9.0315   1.1322   10.170   0.9855 -0.000000 0.000000 
1 1 1    7    0   12 o   5.2311   1.1340   34.258   10.423   30.771   14.708   37.775   14.773   4.8501   1.6808   5.6121   1.5226 -0.000000 0.000000 
1 1 1    7    0   13 o   39.488   0.8456  1568.99   66.504  1451.86   93.954  1686.61   94.148   37.998   1.2393   40.978   1.1508 -0.000000 0.000000 
1 1 1    7    0   14 o   31.793   0.7692  1015.79   48.772  994.037   68.874  1037.67   69.073   31.449   1.0980   32.138   1.0774 -0.000000 0.000000 
1 1 1    7    0   15 o   32.391   0.7746  1054.75   49.988  996.094   70.690  1113.41   70.696   31.482   1.1260   33.299   1.0640 -0.000000 0.000000 
1 1 1    7    0   16 o   34.826   0.7978  1218.58   55.386  1279.45   78.442  1158.06   78.214   35.700   1.1010   33.952   1.1549 -0.000000 0.000000 
1 1 1    7    0   17 o   22.366   1.0017  503.616   44.605  503.616   44.605   0.0000   0.0000   22.366   1.0017   22.366   1.0017 -0.000000 0.000000 
1 1 1    7    0   18 o   72.273   1.7574  5244.49  253.679  5244.49  253.679   0.0000   0.0000   72.273   1.7574   72.273   1.7574 -0.000000 0.000000 
1 1 1    7    0   19 o   77.987   1.8673  6107.36  290.879  6107.36  290.879   0.0000   0.0000   77.987   1.8673   77.987   1.8673 -0.000000 0.000000 
1 1 1    7    0   20 o   47.377   1.3094  2252.59  123.854   0.0000   0.0000  2252.59  123.854   47.377   1.3094   47.377   1.3094 -0.000000 0.000000 
1 1 1    7    0   21 o   15.277   1.0280  236.752   31.082   0.0000   0.0000  236.752   31.082   15.277   1.0280   15.277   1.0280 -0.000000 0.000000 
1 1 1    7    0   22 o   8.4551   1.7689   80.340   26.355   0.0000   0.0000   80.340   26.355   8.4551   1.7689   8.4551   1.7689 -0.000000 0.000000 
1 1 1    7    0   23 o   53.579   1.0054  2883.07  107.535  2966.30  152.234  2800.18  151.922   54.356   1.4025   52.803   1.4410 -0.000000 0.000000 
1 1 1    7    0   24 o   24.768   0.7594  616.669   37.330  551.286   51.692  687.933   53.967   23.385   1.1110   26.152   1.0355 -0.000000 0.000000 
1 1 1    7    0   25 o   79.271   1.3419  6324.57  212.421  6185.26  300.961  6462.86  299.858   78.394   1.9222   80.149   1.8729 -0.000000 0.000000 
1 1 1    7    0   26 o   23.936   0.7697  577.456   36.673  569.368   51.868  585.540   51.857   23.766   1.0965   24.106   1.0805 -0.000000 0.000000 
1 1 1    7    0   27 o   15.884   0.8228  258.519   25.624  229.627   36.715  285.956   35.778   14.979   1.2454   16.790   1.0756 -0.000000 0.000000 
1 1 1    7    0   28 o   29.987   0.7853  906.168   46.897  864.915   66.660  946.598   65.991   29.302   1.1414   30.672   1.0788 -0.000000 0.000000 
1 1 1    7    0   29 o   31.882   0.7918  1023.29   50.338  1053.42   71.733  994.049   70.657   32.347   1.1118   31.416   1.1278 -0.000000 0.000000 
1 1 1    7    0   30 o   12.730   0.8992  167.618   22.370  167.696   31.699  167.540   31.572   12.732   1.2741   12.728   1.2692 -0.000000 0.000000 
1 1 1    7    0   31 o   11.479   0.9543  138.146   21.039  129.693   29.946  146.385   29.565   11.094   1.4120   11.865   1.2840 -0.000000 0.000000 
1 1 1    7    0   32 o   11.248   1.4309  133.352   30.767  133.352   30.767   0.0000   0.0000   11.248   1.4309   11.248   1.4309 -0.000000 0.000000 
1 1 1    7    0   33 o   17.927   0.7586  323.871   27.089  323.871   27.089   0.0000   0.0000   17.927   0.7586   17.927   0.7586 -0.000000 0.000000 
1 1 1    7    0   34 o   4.9066   1.8502   32.797   16.999   32.797   16.999   0.0000   0.0000   4.9066   1.8502   4.9066   1.8502 -0.000000 0.000000 
1 1 1    7    0   35 o   16.003   0.8091  258.886   25.744  258.886   25.744   0.0000   0.0000   16.003   0.8091   16.003   0.8091 -0.000000 0.000000 
1 1 1    7    0   36 o   15.179   0.8124  233.195   24.503  233.195   24.503   0.0000   0.0000   15.179   0.8124   15.179   0.8124 -0.000000 0.000000 
1 1 1    7    0   37 o   29.277   0.7793  861.849   45.559  861.849   45.559   0.0000   0.0000   29.277   0.7793   29.277   0.7793 -0.000000 0.000000 
1 1 1    7    0   38 o   34.638   0.8140  1206.44   56.317  1206.44   56.317   0.0000   0.0000   34.638   0.8140   34.638   0.8140 -0.000000 0.000000 
1 1 1    7    0   39 o   13.511   1.2735  189.235   33.709  189.235   33.709   0.0000   0.0000   13.511   1.2735   13.511   1.2735 -0.000000 0.000000 
1 1 1    7    0   40 o   8.7739   1.8807   88.279   28.979   88.279   28.979   0.0000   0.0000   8.7739   1.8807   8.7739   1.8807 -0.000000 0.000000 
1 1 1    7    0   41 o   9.4288   1.7164   98.955   29.191   98.955   29.191   0.0000   0.0000   9.4288   1.7164   9.4288   1.7164 -0.000000 0.000000 
1 1 1    7    0   42 f   24.988   1.0846  634.501   53.972  634.501   53.972   0.0000   0.0000   24.988   1.0846   24.988   1.0846 -0.000000 0.000000 
1 1 1    7    0   43 o   1.9269   1.3714 -31.1849   22.976 -31.1849   22.976   0.0000   0.0000   1.9269   1.3714   1.9269   1.3714 -0.000000 0.000000 
1 1 1    7    0   44 o   17.031   0.8112  294.431   27.490  294.431   27.490   0.0000   0.0000   17.031   0.8112   17.031   0.8112 -0.000000 0.000000 
1 1 1    7    0   45 o   7.2033   1.4940   59.482   18.989   59.482   18.989   0.0000   0.0000   7.2033   1.4940   7.2033   1.4940 -0.000000 0.000000 
1 1 1    7    0   46 o   4.4095   1.9809   29.626   18.671   29.626   18.671   0.0000   0.0000   4.4095   1.9809   4.4095   1.9809 -0.000000 0.000000 
1 1 1    7    0   47 o   6.3013   1.7072   49.240   18.597   49.240   18.597   0.0000   0.0000   6.3013   1.7072   6.3013   1.7072 -0.000000 0.000000 
1 1 1    7    0   48 o   2.3762   1.5290   1.8415   16.689   1.8415   16.689   0.0000   0.0000   2.3762   1.5290   2.3762   1.5290 -0.000000 0.000000 
1 1 1    7    0   49 o   3.9592   1.8725   25.073   16.797   25.073   16.797   0.0000   0.0000   3.9592   1.8725   3.9592   1.8725 -0.000000 0.000000 
1 1 1    7    0   50 o   8.5422   1.1473   79.971   18.608   79.971   18.608   0.0000   0.0000   8.5422   1.1473   8.5422   1.1473 -0.000000 0.000000 
1 1 1    7    0   51 f   14.298   0.8495  212.834   24.097  212.834   24.097   0.0000   0.0000   14.298   0.8495   14.298   0.8495 -0.000000 0.000000 
1 1 1    7    1    0 o   76.162   0.9026  5811.84  137.489  5794.59  194.601  5829.03  194.277   76.049   1.2794   76.275   1.2735 -0.2263412 1.805222 
1 1 1    7    1    1 o   18.052   0.4530  326.068   16.344  310.497   22.994  341.966   23.236   17.616   0.6526   18.488   0.6284 -0.8715076 0.9059939 
1 1 1    7    1    2 o   56.222   0.7231  3165.09   81.305  3209.74  114.997  3120.46  114.968   56.619   1.0155   55.825   1.0297 0.7939796 1.446239 
1 1 1    7    1    3 o   58.504   0.7467  3427.53   87.374  3444.94  123.642  3410.16  123.489   58.652   1.0540   58.355   1.0581 0.2971344 1.493484 
1 1 1    7    1    4 o   69.055   0.8454  4778.00  116.755  4752.72  165.100  4803.29  165.133   68.872   1.1986   69.238   1.1925 -0.3661118 1.690777 
1 1 1    7    1    5 o   70.656   0.8609  5004.03  121.657  4985.80  172.026  5022.28  172.072   70.527   1.2196   70.785   1.2155 -0.2580719 1.721835 
1 1 1    7    1    6 o   16.546   0.4653  274.228   15.381  287.538   21.717  260.829   21.788   16.950   0.6406   16.143   0.6749 0.8071499 0.9305007 
1 1 1    7    1    7 o   31.811   0.5374  1013.55   34.190  1015.23   48.347  1011.87   48.355   31.837   0.7593   31.785   0.7607 0.5281830E-01 1.074775 
1 1 1    7    1    8 o   30.788   0.5317  949.844   32.734  970.909   46.266  928.729   46.320   31.131   0.7431   30.446   0.7607 0.6850681 1.063394 
1 1 1    7    1    9 f   27.639   0.5135  765.467   28.381  752.223   40.145  778.700   40.127   27.399   0.7326   27.878   0.7197 -0.4790077 1.026973 
1 1 1    7    1   10 o   24.096   0.4952  581.721   23.864  580.143   33.774  583.293   33.724   24.063   0.7018   24.129   0.6988 -0.6543541E-01 0.9903768 
1 1 1    7    1   11 o   5.5640   0.6511   31.533   7.0834   33.456   10.027   29.616   10.008   5.7767   0.8679   5.3514   0.9709 0.4252820 1.302206 
1 1 1    7    1   12 o   22.440   0.4916  504.448   22.053  486.059   31.091  523.069   31.287   22.028   0.7057   22.852   0.6845 -0.8243999 0.9831598 
1 1 1    7    1   13 o   52.045   0.6945  2716.93   72.278  2649.79  102.167  2784.20  102.266   51.399   0.9939   52.690   0.9704 -1.291153 1.389067 
1 1 1    7    1   14 f   13.516   0.4882  182.891   13.197  181.995   18.657  183.789   18.670   13.483   0.6919   13.550   0.6890 -0.6633854E-01 0.9763886 
1 1 1    7    1   15 o   13.946   0.4901  194.683   13.667  199.235   19.318  190.121   19.338   14.109   0.6846   13.782   0.7016 0.3267603 0.9802391 
1 1 1    7    1   16 o   16.519   0.5968  272.274   18.700  270.286   23.005  276.147   32.108   16.434   0.6999   16.604   0.9668 -0.1709290 1.193606 
1 1 1    7    1   17 o   12.415   0.7215  154.401   17.911  158.044   25.315  150.749   25.345   12.562   1.0076   12.268   1.0330 0.2938356 1.443037 
1 1 1    7    1   18 o   80.759   1.3578  6557.55  219.314  6543.17  310.023  6571.95  310.293   80.670   1.9215   80.848   1.9190 -0.1778183 2.715662 
1 1 1    7    1   19 o   81.580   1.3693  6691.27  223.365  6851.50  315.848  6530.96  315.924   82.562   1.9128   80.597   1.9599 1.964684 2.738598 
1 1 1    7    1   20 f   19.031   0.7122  365.229   26.860  310.228   38.147  419.313   37.828   17.598   1.0839   20.464   0.9243 -2.866264 1.424446 
1 1 1    7    1   21 o   50.759   0.9653  2586.71   97.884  2734.27  138.526  2439.57  138.332   52.211   1.3266   49.308   1.4027 2.902649 1.930681 
1 1 1    7    1   22 o   32.324   0.7933  1047.87   51.218  985.300   72.331  1110.80   72.536   31.354   1.1535   33.295   1.0893 -1.941092 1.586524 
1 1 1    7    1   23 o   28.364   0.5403  805.469   30.647  806.602   43.232  804.325   43.453   28.384   0.7615   28.344   0.7665 0.4032135E-01 1.080520 
1 1 1    7    1   24 o   29.785   0.5478  888.430   32.625  904.367   46.069  872.394   46.209   30.053   0.7665   29.516   0.7828 0.5368519 1.095530 
1 1 1    7    1   25 o   42.610   0.6259  1819.49   53.326  1771.68   75.414  1867.30   75.416   42.049   0.8967   43.171   0.8735 -1.121994 1.251834 
1 1 1    7    1   26 o   45.219   0.6448  2049.51   58.316  2057.85   82.557  2041.21   82.385   45.311   0.9110   45.127   0.9128 0.1838150 1.289633 
1 1 1    7    1   27 o   14.369   0.5924  206.904   17.017  214.561   24.362  199.608   23.780   14.628   0.8327   14.109   0.8427 0.5193920 1.184718 
1 1 1    7    1   28 o   39.654   0.6049  1577.67   47.961  1536.85   67.820  1618.51   67.834   39.139   0.8664   40.169   0.8444 -1.029621 1.209794 
1 1 1    7    1   29 o   5.3992   1.0643   30.359   12.124   37.230   16.897   23.069   17.405   5.9518   1.4360   4.8467   1.5713 1.105135 2.128659 
1 1 1    7    1   30 o   31.026   0.5531  966.232   34.320  966.781   48.556  965.683   48.514   31.035   0.7823   31.017   0.7821 0.1760483E-01 1.106153 
1 1 1    7    1   31 o   26.219   0.5361  690.636   28.071  647.928   39.656  733.528   39.741   25.402   0.7806   27.035   0.7350 -1.632214 1.072149 
1 1 1    7    1   32 o   8.2956   0.9954   61.315   15.161   38.757   18.213  112.235   27.363   6.0596   1.5086   10.532   1.2991 -4.472015 1.990892 
1 1 1    7    1   33 o   16.367   0.5589  269.250   18.280  283.159   26.046  255.747   25.663   16.785   0.7759   15.949   0.8046 0.8361588 1.117718 
1 1 1    7    1   34 o   4.2886   1.0799   16.190   11.672   15.177   16.541   17.194   16.473   4.2194   1.5260   4.3578   1.5285 -0.1384368 2.159816 
1 1 1    7    1   35 f   28.519   0.5434  818.180   30.990  808.169   43.803  828.212   43.850   28.343   0.7727   28.694   0.7641 -0.3512154 1.086713 
1 1 1    7    1   36 o   10.355   0.7059  108.382   14.616  112.047   20.752  104.774   20.589   10.530   0.9853   10.180   1.0112 0.3502769 1.411896 
1 1 1    7    1   37 o   29.182   0.6569  846.350   36.535  816.933   44.914  903.879   62.811   28.483   0.7884   29.881   1.0510 -1.397362 1.313889 
1 1 1    7    1   38 o   5.4646   1.2099   31.608   14.912   19.167   25.432   38.127   18.409   4.9485   1.8730   5.9806   1.5322 -1.032128 2.419862 
1 1 1    7    1   39 o   8.4307   1.2265   75.111   20.370   57.014   28.047   95.312   29.632   7.2478   1.9085   9.6136   1.5412 -2.365851 2.453101 
1 1 1    7    1   40 o   17.902   0.8354  327.805   29.757  289.415   41.980  366.572   42.186   16.825   1.2475   18.978   1.1114 -2.153261 1.670825 
1 1 1    7    1   41 o   2.9473   1.4088 -30.2915   23.402 -30.2915   23.402   0.0000   0.0000   2.9473   1.4088  ?   ?       ?      ? 
1 1 1    7    1   42 o   9.3659   1.1490   93.434   20.985   98.841   29.178   87.639   30.204   9.7465   1.4968   8.9853   1.7437 0.7611694 2.298025 
1 1 1    7    1   43 o   8.7982   1.1749   84.328   20.048   65.688   28.353  102.966   28.352   7.6717   1.8658   9.9247   1.4283 -2.253069 2.349791 
1 1 1    7    1   44 o   7.9075   0.9319   67.022   14.010   87.290   20.110   47.906   19.530   9.2036   1.0925   6.6113   1.5101 2.592242 1.863884 
1 1 1    7    1   45 o   3.9794   1.0020   5.9549   12.563 -19.5760   17.851   31.008   17.683   2.6498   1.2563   5.3089   1.5614 -2.659085 2.004026 
1 1 1    7    1   46 o   4.4601   1.0533   17.254   12.423   0.5781   17.302   34.998   17.848   3.3245   1.4328   5.5958   1.5443 -2.271294 2.106592 
1 1 1    7    1   47 o   3.3477   0.9927   2.6065   11.508  -4.7482   16.277   9.9581   16.274   2.9754   1.3313   3.7199   1.4730 -0.7444446 1.985487 
1 1 1    7    1   48 o   13.789   0.6099  198.526   16.703  174.268   23.781  222.144   23.465   12.917   0.9205   14.660   0.8003 -1.743196 1.219774 
1 1 1    7    1   49 o   3.6532   1.0293   10.222   11.364   7.2678   16.111   13.147   16.031   3.4802   1.4337   3.8261   1.4774 -0.3458855 2.058686 
1 1 1    7    1   50 o   6.0803   0.9464   43.111   12.530   15.446   17.394   72.946   18.064   3.9754   1.5378   8.1853   1.1034 -4.209929 1.892718 
1 1 1    7    1   51 o   2.9106   0.9123  -2.9047   10.948 -12.3966   15.525   6.4869   15.442   2.5193   1.1875   3.3020   1.3854 -0.7827117 1.824691 
1 1 1    7    2    0 o   92.902   1.0678  8654.40  198.402  8627.87  280.754  8680.87  280.410   92.759   1.5133   93.045   1.5069 -0.2855835 2.135610 
1 1 1    7    2    1 f   26.334   0.4888  693.860   25.743  683.651   36.320  704.166   36.492   26.139   0.6947   26.529   0.6878 -0.3894386 0.9776089 
1 1 1    7    2    2 o   76.230   0.9091  5823.10  138.595  5759.24  195.960  5887.01  196.046   75.811   1.2924   76.649   1.2789 -0.8379822 1.818201 
1 1 1    7    2    3 o   7.4465   0.4934   55.434   7.3387   51.519   10.222   59.599   10.543   7.1753   0.7123   7.7177   0.6830 -0.5423503 0.9868492 
1 1 1    7    2    4 o   38.461   0.5816  1480.74   44.731  1460.89   63.216  1500.65   63.303   38.203   0.8274   38.719   0.8175 -0.5167885 1.163100 
1 1 1    7    2    5 o   97.505   1.1242  9550.02  219.234  9469.92  310.012  9630.16  310.077   97.095   1.5964   97.916   1.5834 -0.8215637 2.248493 
1 1 1    7    2    6 o   52.030   0.6933  2714.04   72.111  2611.49  101.982  2816.60  101.980   51.045   0.9989   53.016   0.9618 -1.971081 1.386691 
1 1 1    7    2    7 o   15.828   0.4658  251.002   14.736  260.294   20.760  241.566   20.921   16.124   0.6438   15.532   0.6735 0.5917530 0.9316785 
1 1 1    7    2    8 o   32.149   0.5406  1035.84   34.752  1058.08   49.089  1013.50   49.205   32.496   0.7553   31.803   0.7736 0.6934967 1.081179 
1 1 1    7    2    9 o   39.462   0.5922  1561.44   46.737  1542.02   66.075  1580.89   66.116   39.215   0.8425   39.708   0.8325 -0.4924088 1.184426 
1 1 1    7    2   10 o   51.896   0.6931  2702.92   71.939  2711.58  101.758  2694.26  101.716   51.979   0.9788   51.812   0.9816 0.1668205 1.386220 
1 1 1    7    2   11 o   13.841   0.4768  192.201   13.163  176.068   18.611  208.349   18.620   13.258   0.7019   14.424   0.6454 -1.166132 0.9535466 
1 1 1    7    2   12 o   11.053   0.5006  122.974   10.997  137.645   15.470  107.991   15.634   11.724   0.6598   10.382   0.7530 1.341686 1.001131 
1 1 1    7    2   13 o   11.381   0.5051  129.944   11.474  120.573   16.269  139.216   16.184   10.972   0.7414   11.791   0.6863 -0.8191051 1.010286 
1 1 1    7    2   14 o   46.874   0.6508  2201.33   61.006  2158.37   86.185  2244.48   86.368   46.415   0.9284   47.333   0.9123 -0.9183121 1.301668 
1 1 1    7    2   15 o   35.149   0.5620  1236.86   39.508  1226.08   55.871  1247.64   55.874   34.995   0.7983   35.302   0.7914 -0.3066139 1.124058 
1 1 1    7    2   16 f   62.828   0.9711  3969.35  114.820  3988.28  140.545  3931.36  199.103   63.087   1.1139   62.568   1.5911 0.5193748 1.942253 
1 1 1    7    2   17 o   55.648   1.0256  3106.42  114.144  3097.41  161.256  3115.46  161.592   55.568   1.4510   55.729   1.4498 -0.1618195 2.051166 
1 1 1    7    2   18 o   71.177   1.2280  5089.31  174.783  5185.94  247.007  4992.42  247.354   71.857   1.7187   70.497   1.7544 1.359856 2.455978 
1 1 1    7    2   19 o   69.785   1.7101  4889.89  238.679   0.0000   0.0000  4889.89  238.679  ?   ?    69.785   1.7101      ?      ? 
1 1 1    7    2   20 o   54.309   1.4234  2958.72  154.603   0.0000   0.0000  2958.72  154.603  ?   ?    54.309   1.4234      ?      ? 
1 1 1    7    2   21 o   29.764   0.7537  887.675   44.866  889.861   63.336  885.473   63.564   29.801   1.0626   29.727   1.0691 0.7392311E-01 1.507389 
1 1 1    7    2   22 o   47.770   0.9350  2289.40   89.241  2164.56  125.637  2416.52  126.783   46.452   1.3523   49.088   1.2914 -2.636017 1.869910 
1 1 1    7    2   23 o   26.699   0.6434  701.792   32.587  676.760   39.837  752.410   56.650   25.999   0.7661   27.400   1.0338 -1.401016 1.286710 
1 1 1    7    2   24 o   26.096   0.5369  681.664   28.015  695.406   40.034  668.477   39.217   26.354   0.7595   25.838   0.7589 0.5152626 1.073706 
1 1 1    7    2   25 o   35.193   0.5799  1241.07   40.803  1204.02   57.801  1277.88   57.609   34.668   0.8336   35.718   0.8064 -1.049599 1.159871 
1 1 1    7    2   26 f   16.296   0.5753  266.681   18.676  295.031   26.472  238.591   26.351   17.162   0.7712   15.430   0.8539 1.731560 1.150617 
1 1 1    7    2   27 o   50.872   0.6897  2597.65   70.170  2563.74   99.235  2631.56   99.238   50.539   0.9818   51.206   0.9690 -0.6666565 1.379436 
1 1 1    7    2   28 o   21.893   0.5337  480.563   23.366  476.145   33.203  484.897   32.888   21.793   0.7618   21.993   0.7477 -0.2004032 1.067399 
1 1 1    7    2   29 o   43.816   0.6335  1928.52   55.496  1985.63   78.482  1871.41   78.483   44.468   0.8825   43.164   0.9091 1.303379 1.266987 
1 1 1    7    2   30 o   37.049   0.5860  1378.54   43.422  1365.10   61.411  1391.97   61.404   36.868   0.8329   37.231   0.8246 -0.3626595 1.172045 
1 1 1    7    2   31 o   4.1852   1.1325   12.004   13.629   19.965   16.363  -6.0310   24.629   4.5626   1.5256   3.8078   1.6740 0.7548506 2.264950 
1 1 1    7    2   32 o   10.919   0.8813  133.045   16.877  153.320   20.591   91.535   29.463   12.351   0.8335   9.4857   1.5530 2.865813 1.762568 
1 1 1    7    2   33 o   11.247   0.9389  128.137   21.100  121.329   29.163  135.617   30.567   10.933   1.3337   11.561   1.3220 -0.6273432 1.877887 
1 1 1    7    2   34 o   17.335   0.5506  302.288   19.068  290.741   27.233  313.392   26.706   17.007   0.8006   17.662   0.7560 -0.6549797 1.101169 
1 1 1    7    2   35 o   19.135   0.5344  368.239   20.445  355.872   28.767  380.862   29.063   18.809   0.7647   19.461   0.7467 -0.6518631 1.068815 
1 1 1    7    2   36 o   8.5558   0.8290   76.796   13.384   56.120   19.029   97.036   18.827   7.3096   1.3515   9.8020   0.9604 -2.492464 1.657936 
1 1 1    7    2   37 o   15.895   0.5765  254.912   18.289  237.175   25.924  272.488   25.805   15.339   0.8450   16.451   0.7843 -1.111360 1.152916 
1 1 1    7    2   38 o   7.3733   1.1525   64.472   15.786   37.533   29.036   75.775   18.808   6.1017   2.0321   8.6449   1.0878 -2.543160 2.304974 
1 1 1    7    2   39 o   16.365   0.8364  272.652   27.363  276.045   39.388  269.487   38.041   16.460   1.1965   16.270   1.1691 0.1898403 1.672824 
1 1 1    7    2   40 o   19.201   0.7966  376.136   30.520  348.240   43.266  403.766   43.059   18.478   1.1708   19.925   1.0805 -1.447563 1.593181 
1 1 1    7    2   41 o   15.765   0.8291  253.950   26.119  240.012   36.602  268.411   37.283   15.318   1.1948   16.212   1.1499 -0.8942757 1.658199 
1 1 1    7    2   42 f   19.082   0.7773  372.268   29.649  359.655   42.001  384.795   41.859   18.752   1.1199   19.412   1.0782 -0.6601505 1.554548 
1 1 1    7    2   43 o   10.387   0.8755  108.438   17.512  100.515   21.668  123.358   29.735   9.8934   1.0951   10.881   1.3664 -0.9875269 1.751043 
1 1 1    7    2   44 o   6.9334   0.9965   52.269   13.345   46.033   18.908   58.458   18.837   6.4838   1.4895   7.3830   1.3243 -0.8991857 1.993080 
1 1 1    7    2   45 o   10.206   0.7301  107.563   14.894  102.446   20.868  112.878   21.266   9.9540   1.0482   10.459   1.0167 -0.5047016 1.460255 
1 1 1    7    2   46 o   9.9090   0.7259  101.786   14.383  104.740   20.397   98.866   20.285   10.056   1.0142   9.7619   1.0390 0.2943907 1.451897 
1 1 1    7    2   47 o   4.9487   1.0896   27.006   12.066   32.343   17.199   21.833   16.931   5.3522   1.5300   4.5453   1.5517 0.8068771 2.179172 
1 1 1    7    2   48 o   4.4700   1.0507   19.639   11.997   34.966   17.411   5.7829   16.554   5.4846   1.5296   3.4554   1.4409 2.029137 2.101408 
1 1 1    7    2   49 o   18.961   0.5508  372.728   20.878  359.509   29.481  386.027   29.572   18.613   0.7920   19.310   0.7657 -0.6971436 1.101598 
1 1 1    7    2   50 o   4.7476   1.0934   26.856   11.961   29.675   16.855   23.996   16.977   4.9617   1.5387   4.5336   1.5538 0.4281211 2.186734 
1 1 1    7    2   51 o   12.573   0.6357  169.385   15.856  143.930   22.123  196.268   22.736   11.544   0.9582   13.602   0.8358 -2.057570 1.271486 
1 1 1    7    3    0 o   61.646   0.7646  3805.95   94.266  3854.09  133.276  3757.75  133.349   62.037   1.0742   61.255   1.0885 0.7815170 1.529248 
1 1 1    7    3    1 o   33.722   0.5372  1138.36   36.204  1083.42   51.055  1193.93   51.347   32.903   0.7759   34.541   0.7433 -1.638454 1.074425 
1 1 1    7    3    2 o   31.787   0.5284  1011.57   33.567  965.412   47.407  1057.97   47.536   31.059   0.7632   32.515   0.7310 -1.455898 1.056772 
1 1 1    7    3    3 o   70.749   0.8585  5016.44  121.459  5135.90  171.969  4897.53  171.570   71.591   1.2011   69.907   1.2271 1.684280 1.717092 
1 1 1    7    3    4 o   26.289   0.5005  691.687   26.314  689.213   37.236  694.155   37.192   26.242   0.7095   26.336   0.7061 -0.9402084E-01 1.000966 
1 1 1    7    3    5 o   48.600   0.6630  2366.18   64.445  2356.11   91.117  2376.27   91.160   48.496   0.9394   48.703   0.9359 -0.2073708 1.326040 
1 1 1    7    3    6 o   62.302   0.7846  3894.26   97.761  3846.58  138.204  3942.00  138.305   61.919   1.1160   62.685   1.1032 -0.7657089 1.569230 
1 1 1    7    3    7 o   19.972   0.4757  399.456   19.003  397.129   26.796  401.810   26.953   19.914   0.6728   20.031   0.6728 -0.1170216 0.9514696 
1 1 1    7    3    8 o   36.086   0.5694  1307.65   40.993  1410.99   57.890  1203.71   58.055   37.523   0.7714   34.650   0.8377 2.872253 1.138800 
1 1 1    7    3    9 f   74.951   0.9053  5653.26  135.705  5656.74  191.881  5649.78  191.950   74.974   1.2796   74.928   1.2809 0.4663849E-01 1.810578 
1 1 1    7    3   10 o   46.131   0.6450  2135.09   59.487  2065.98   84.156  2204.11   84.100   45.383   0.9272   46.880   0.8970 -1.497189 1.290048 
1 1 1    7    3   11 o   28.100   0.5178  791.089   29.099  780.986   41.194  801.151   41.110   27.921   0.7377   28.280   0.7268 -0.3589096 1.035617 
1 1 1    7    3   12 o   23.839   0.4972  569.540   23.683  540.181   33.464  599.002   33.522   23.222   0.7205   24.455   0.6854 -1.233669 0.9944354 
1 1 1    7    3   13 o   9.4034   0.5326   88.546   10.015   89.572   14.263   87.548   14.066   9.4571   0.7541   9.3497   0.7522 0.1074200 1.065121 
1 1 1    7    3   14 o   14.562   0.4881  212.447   14.194  198.324   20.036  226.672   20.109   14.075   0.7118   15.049   0.6681 -0.9733047 0.9762173 
1 1 1    7    3   15 o   19.088   0.4861  364.825   18.540  384.241   26.284  345.596   26.156   19.594   0.6707   18.582   0.7038 1.012215 0.9722033 
1 1 1    7    3   16 o   57.180   0.8984  3258.30   97.042  3218.39  118.730  3338.64  168.426   56.680   1.0474   57.680   1.4600 -1.000450 1.796823 
1 1 1    7    3   17 o  110.934   1.7895 12422.07  397.019 12361.01  561.111 12483.29  561.828  110.659   2.5353  111.209   2.5260 -0.5497971 3.578906 
1 1 1    7    3   18 o   59.233   1.0717  3520.61  126.949  3561.69  179.230  3479.25  179.836   59.581   1.5041   58.884   1.5270 0.6965599 2.143380 
1 1 1    7    3   19 o   28.226   0.7406  797.313   41.809   0.0000   0.0000  797.313   41.809  ?   ?    28.226   0.7406      ?      ? 
1 1 1    7    3   20 o   17.630   0.7194  311.084   25.366   0.0000   0.0000  311.084   25.366  ?   ?    17.630   0.7194      ?      ? 
1 1 1    7    3   21 o   28.482   0.7601  812.195   43.128  717.264   59.889  914.455   62.158   26.752   1.1193   30.212   1.0287 -3.459520 1.520226 
1 1 1    7    3   22 o   51.046   0.8311  2584.74   80.266  2529.87   98.152  2695.51  139.462   50.256   0.9765   51.836   1.3452 -1.580471 1.662286 
1 1 1    7    3   23 o   32.161   0.6839  1033.05   41.367  1026.64   50.464  1046.17   72.224   32.020   0.7880   32.302   1.1180 -0.2816505 1.367760 
1 1 1    7    3   24 o   9.7912   0.7230   95.826   14.050  113.242   20.484   80.353   19.307   10.630   0.9635   8.9521   1.0783 1.678163 1.446055 
1 1 1    7    3   25 o   4.3039   1.0421   12.248   11.879   30.240   18.026  -1.5645   15.793   5.4268   1.5708   3.1810   1.3699 2.245757 2.084298 
1 1 1    7    3   26 o   57.222   0.7427  3285.49   84.987  3334.60  120.267  3236.50  120.113   57.650   1.0431   56.793   1.0575 0.8569717 1.485327 
1 1 1    7    3   27 o   32.022   0.5596  1028.08   35.823  993.660   50.547  1062.81   50.777   31.483   0.8028   32.562   0.7797 -1.079271 1.119103 
1 1 1    7    3   28 o   27.313   0.5444  748.031   29.737  758.194   42.057  737.869   42.053   27.499   0.7647   27.127   0.7751 0.3720608 1.088836 
1 1 1    7    3   29 o   15.119   0.5780  229.351   17.470  221.172   24.506  237.804   24.912   14.844   0.8254   15.393   0.8092 -0.5491400 1.155917 
1 1 1    7    3   30 o   10.171   0.6925  104.236   14.052   95.839   19.860  112.654   19.886   9.7579   1.0176   10.584   0.9394 -0.8265409 1.384944 
1 1 1    7    3   31 o   31.634   0.6552  1019.04   35.329  1030.97   40.620  982.007   71.586   32.066   0.6334   31.201   1.1472 0.8647690 1.310402 
1 1 1    7    3   32 o   11.768   0.7343  140.817   15.004  142.098   17.396  137.096   29.647   11.897   0.7311   11.639   1.2736 0.2576265 1.468509 
1 1 1    7    3   33 o   9.7670   0.9820  108.665   16.365  126.635   20.114   73.479   28.146   11.216   0.8967   8.3184   1.7473 2.897070 1.963996 
1 1 1    7    3   34 o   12.766   0.6075  163.798   15.499  155.540   21.557  172.637   22.301   12.433   0.8669   13.100   0.8512 -0.6669436 1.214951 
1 1 1    7    3   35 o   4.5189   1.1036   19.104   12.130   17.952   17.350   20.206   16.965   4.4476   1.5680   4.5902   1.5534 -0.1426024 2.207149 
1 1 1    7    3   36 o   21.389   0.5338  460.466   22.824  467.942   32.013  452.738   32.550   21.568   0.7422   21.210   0.7673 0.3576279 1.067526 
1 1 1    7    3   37 o   6.5287   0.9910   45.522   12.957   62.976   18.200   27.582   18.452   7.8767   1.1553   5.1807   1.6105 2.696033 1.981992 
1 1 1    7    3   38 o   4.9070   1.1119   24.098   14.176  -5.5106   24.971   38.179   17.220   3.8261   1.6838   5.9879   1.4527 -2.161875 2.223845 
1 1 1    7    3   39 o   20.512   0.7853  428.314   32.143  396.783   45.566  459.548   45.351   19.746   1.1538   21.277   1.0657 -1.531570 1.570657 
1 1 1    7    3   40 o   10.692   1.4788  118.034   31.625   0.0000   0.0000  118.034   31.625  ?   ?    10.692   1.4788      ?      ? 
1 1 1    7    3   41 o   11.708   0.9724  141.103   22.751  137.025   31.421  145.596   32.984   11.533   1.3622   11.882   1.3880 -0.3486166 1.944745 
1 1 1    7    3   42 o   6.4679   1.3501   45.638   18.731   41.165   26.757   49.936   26.231   6.1931   1.9416   6.7428   1.8764 -0.5496969 2.700143 
1 1 1    7    3   43 f   4.0757   1.0998   8.0248   14.652   25.759   18.339 -23.2735   24.363   4.9714   1.6131   3.1799   1.4954 1.791513 2.199595 
1 1 1    7    3   44 o   4.1348   1.1305   2.7974   13.958 -11.7087   17.195   30.829   23.903   2.8412   1.3087   5.4283   1.8438 -2.587134 2.261030 
1 1 1    7    3   45 o   8.2417   0.8969   74.270   13.797   50.700   19.643   97.224   19.384   6.7732   1.4905   9.7102   0.9981 -2.937017 1.793811 
1 1 1    7    3   46 o   7.7554   0.8753   63.382   13.572   61.250   19.086   65.564   19.304   7.6187   1.2526   7.8921   1.2230 -0.2733779 1.750631 
1 1 1    7    3   47 o   9.3233   0.7620   91.150   14.199   91.502   19.727   90.771   20.452   9.3511   1.0548   9.2955   1.1001 0.5553818E-01 1.524092 
1 1 1    7    3   48 f   8.8462   0.7633   83.332   13.453   91.625   19.090   75.150   18.962   9.3100   1.0252   8.3825   1.1310 0.9274826 1.526544 
1 1 1    7    3   49 o   13.140   0.6159  181.354   16.097  200.229   22.609  161.953   22.922   13.873   0.8149   12.408   0.9237 1.464647 1.231754 
1 1 1    7    3   50 o   10.683   0.6742  121.961   14.362  133.148   20.416  111.002   20.208   11.198   0.9116   10.168   0.9937 1.029144 1.348498 
1 1 1    7    3   51 o   12.049   0.6459  156.731   15.440  137.099   22.032  175.678   21.645   11.241   0.9800   12.857   0.8417 -1.616488 1.291881 
1 1 1    7    4    0 o   14.424   0.4395  208.576   12.636  188.146   17.829  229.197   17.912   13.713   0.6501   15.136   0.5917 -1.422959 0.8790771 
1 1 1    7    4    1 o   24.135   0.4787  583.354   23.077  550.419   32.646  616.248   32.626   23.453   0.6960   24.817   0.6573 -1.363781 0.9573276 
1 1 1    7    4    2 o   76.185   0.9074  5818.62  138.263  5835.07  195.395  5802.12  195.672   76.293   1.2806   76.077   1.2860 0.2164612 1.814848 
1 1 1    7    4    3 o   76.353   0.9125  5847.25  139.316  5974.98  197.126  5719.78  196.917   77.189   1.2769   75.518   1.3038 1.670952 1.824921 
1 1 1    7    4    4 o   46.924   0.6475  2205.75   60.757  2176.29   85.981  2235.14   85.866   46.610   0.9223   47.237   0.9089 -0.6271744 1.294903 
1 1 1    7    4    5 o   37.482   0.5754  1407.49   43.125  1371.80   60.960  1443.24   61.015   37.006   0.8237   37.959   0.8037 -0.9529114 1.150810 
1 1 1    7    4    6 o   85.188   1.0043  7301.66  171.086  7191.51  241.871  7411.96  242.033   84.541   1.4305   85.835   1.4099 -1.293526 2.008499 
1 1 1    7    4    7 o   21.328   0.4822  455.634   20.562  443.774   29.014  467.601   29.144   21.048   0.6892   21.607   0.6744 -0.5584507 0.9643025 
1 1 1    7    4    8 o   47.844   0.6586  2296.63   63.018  2305.64   89.065  2287.59   89.177   47.938   0.9290   47.749   0.9338 0.1887627 1.317177 
1 1 1    7    4    9 o   50.414   0.6810  2551.32   68.631  2457.30   97.016  2645.51   97.102   49.481   0.9803   51.348   0.9455 -1.866467 1.362017 
1 1 1    7    4   10 o   27.468   0.5126  755.934   28.157  739.289   39.819  772.580   39.821   27.165   0.7329   27.771   0.7170 -0.6059799 1.025281 
1 1 1    7    4   11 o   31.405   0.5374  988.419   33.740  959.025   47.715  1017.81   47.715   30.937   0.7712   31.873   0.7485 -0.9359627 1.074705 
1 1 1    7    4   12 o   30.724   0.5329  945.716   32.745  959.972   46.273  931.418   46.343   30.957   0.7474   30.492   0.7599 0.4647617 1.065865 
1 1 1    7    4   13 o   9.6151   0.5254   92.667   10.090   97.895   14.241   87.397   14.298   9.8881   0.7201   9.3421   0.7653 0.5459604 1.050785 
1 1 1    7    4   14 o   14.566   0.4835  212.449   14.073  201.503   19.856  223.499   19.950   14.189   0.6997   14.944   0.6675 -0.7550116 0.9670335 
1 1 1    7    4   15 o   31.969   0.5415  1023.09   34.621  1007.21   48.894  1039.06   49.029   31.720   0.7707   32.218   0.7609 -0.4979191 1.083026 
1 1 1    7    4   16 o   36.265   0.6993  1314.25   47.763  1308.59   58.375  1325.70   83.078   36.156   0.8073   36.373   1.1420 -0.2170410 1.398537 
1 1 1    7    4   17 o   10.541   0.6761  111.451   13.345  111.808   16.250  110.712   23.387   10.569   0.7687   10.512   1.1123 0.5690193E-01 1.352131 
1 1 1    7    4   18 o   55.487   1.0257  3088.42  113.814  3128.08  160.690  3048.50  161.226   55.846   1.4387   55.128   1.4623 0.7176933 2.051377 
1 1 1    7    4   19 o   31.911   0.7715  1019.19   49.236   0.0000   0.0000  1019.19   49.236  ?   ?    31.911   0.7715      ?      ? 
1 1 1    7    4   20 o   42.662   0.8756  1822.33   74.713   0.0000   0.0000  1822.33   74.713  ?   ?    42.662   0.8756      ?      ? 
1 1 1    7    4   21 o   9.6655   0.9484   92.997   18.024   89.969   23.264   97.542   28.506   9.4727   1.2280   9.8583   1.4458 -0.3856068 1.896898 
1 1 1    7    4   22 o   52.384   0.8420  2715.59   83.551  2643.50  102.184  2861.00  145.127   51.369   0.9946   53.399   1.3589 -2.030029 1.683995 
1 1 1    7    4   23 o   27.642   0.6458  742.463   33.825  697.722   41.102  836.348   59.540   26.397   0.7785   28.887   1.0306 -2.489386 1.291595 
1 1 1    7    4   24 o   29.133   0.5452  849.894   31.738  897.474   45.218  803.698   44.556   29.938   0.7552   28.329   0.7864 1.608814 1.090317 
1 1 1    7    4   25 o   58.235   0.7499  3401.39   87.333  3356.37  123.608  3446.27  123.407   57.849   1.0684   58.621   1.0526 -0.7720871 1.499772 
1 1 1    7    4   26 o   62.754   0.7914  3954.57   99.316  3887.02  140.406  4022.21  140.503   62.215   1.1284   63.292   1.1100 -1.076981 1.582808 
1 1 1    7    4   27 o   33.773   0.5677  1143.55   38.348  1144.73   54.159  1142.36   54.305   33.790   0.8014   33.755   0.8044 0.3527069E-01 1.135473 
1 1 1    7    4   28 o   13.740   0.6069  189.331   16.652  204.441   23.874  175.015   23.239   14.275   0.8362   13.205   0.8799 1.069528 1.213864 
1 1 1    7    4   29 o   44.229   0.6364  1965.17   56.292  1951.17   79.544  1979.20   79.672   44.070   0.9025   44.387   0.8975 -0.3165474 1.272753 
1 1 1    7    4   30 o   14.485   0.7014  217.787   16.862  223.407   19.243  199.200   34.995   14.927   0.6446   14.043   1.2460 0.8832846 1.402813 
1 1 1    7    4   31 o   21.198   0.6223  454.977   22.587  458.174   25.991  445.114   45.652   21.379   0.6079   21.016   1.0861 0.3625889 1.244628 
1 1 1    7    4   32 o   12.901   0.7552  170.696   18.253  176.325   22.425  159.645   31.422   13.242   0.8467   12.560   1.2509 0.6823635 1.510490 
1 1 1    7    4   33 o   18.461   0.6770  348.517   23.377  358.585   28.643  328.433   40.456   18.892   0.7581   18.030   1.1219 0.8619328 1.354007 
1 1 1    7    4   34 o   19.621   0.5382  386.951   21.119  385.591   29.741  388.334   29.994   19.587   0.7592   19.656   0.7630 -0.6903267E-01 1.076377 
1 1 1    7    4   35 o   22.735   0.5331  519.981   24.226  495.923   34.131  544.406   34.390   22.202   0.7686   23.268   0.7390 -1.065256 1.066279 
1 1 1    7    4   36 o   5.2170   1.0806   28.457   12.075   24.450   17.333   32.235   16.831   4.9161   1.5654   5.5179   1.4901 -0.6017580 2.161253 
1 1 1    7    4   37 o   16.129   0.6756  259.015   20.824  250.263   25.686  275.795   35.566   15.760   0.8149   16.499   1.0779 -0.7381802 1.351242 
1 1 1    7    4   38 o   16.709   0.8011  283.235   26.693  313.368   38.414  255.099   37.120   17.576   1.0928   15.841   1.1716 1.734855 1.602132 
1 1 1    7    4   39 o   9.7995   0.8853   90.562   16.520  124.061   29.410   75.119   19.968   11.009   1.3358   8.5905   1.1622 2.418180 1.770589 
1 1 1    7    4   40 f   23.874   0.7754  579.438   36.996  553.005   51.174  608.377   53.546   23.304   1.0980   24.444   1.0953 -1.139980 1.550839 
1 1 1    7    4   41 o   11.820   0.9691  143.683   22.820  126.954   31.492  162.179   33.113   11.084   1.4205   12.556   1.3186 -1.471747 1.938216 
1 1 1    7    4   42 o   18.586   0.7803  353.383   29.001  359.724   41.032  347.054   40.995   18.757   1.0938   18.416   1.1130 0.3404598 1.560512 
1 1 1    7    4   43 o   7.3878   1.1669   60.324   16.333   63.138   20.020   54.721   28.245   7.7972   1.2838   6.9784   1.9489 0.8188419 2.333748 
1 1 1    7    4   44 o   7.0026   1.1810   54.984   15.853   56.732   19.746   51.814   26.590   7.2338   1.4155   6.7714   1.8909 0.4624519 2.362050 
1 1 1    7    4   45 o   9.1045   0.7934   86.726   14.222   69.099   19.927  105.024   20.303   8.1213   1.2268   10.088   1.0063 -1.966358 1.586753 
1 1 1    7    4   46 o   5.4197   0.8630   25.507   12.695   67.780   18.290 -13.7912   17.635   8.0487   1.1362   2.7908   1.2992 5.257912 1.725952 
1 1 1    7    4   47 o   13.654   0.6147  192.555   16.761  205.756   23.798  179.563   23.610   14.132   0.8420   13.177   0.8959 0.9556532 1.229454 
1 1 1    7    4   48 o   3.5581   1.0243   8.1498   11.484   6.0123   16.169   10.326   16.314   3.4311   1.4269   3.6851   1.4699 -0.2540367 2.048537 
1 1 1    7    4   49 o   2.7760   0.8913  -7.7971   11.103   0.8834   15.304 -17.4433   16.133   3.0789   1.3372   2.4732   1.1787 0.6057320 1.782524 
1 1 1    7    4   50 o   5.5246   1.0676   37.272   12.394   28.623   17.753   45.495   17.310   4.8614   1.5876   6.1877   1.4278 -1.326222 2.135179 
1 1 1    7    4   51 o   6.4952   0.9877   50.974   12.493   41.747   17.522   60.513   17.817   5.7940   1.5003   7.1964   1.2850 -1.402480 1.975376 
1 1 1    7    5    0 o   12.317   0.4378  151.840   10.783  154.872   15.234  148.796   15.264   12.441   0.6123   12.194   0.6259 0.2466593 0.8755611 
1 1 1    7    5    1 o   17.820   0.4499  317.799   16.034  322.172   22.680  313.429   22.671   17.943   0.6320   17.697   0.6405 0.2453289 0.8998364 
1 1 1    7    5    2 f   45.264   0.6288  2053.28   56.877  2148.54   80.391  1957.80   80.482   46.318   0.8678   44.211   0.9102 2.107079 1.257621 
1 1 1    7    5    3 o   15.790   0.4585  250.038   14.435  272.740   20.431  227.416   20.396   16.508   0.6188   15.072   0.6766 1.435177 0.9169287 
1 1 1    7    5    4 o   25.948   0.4974  674.198   25.814  674.001   36.582  674.394   36.433   25.944   0.7050   25.952   0.7019 -0.7719040E-02 0.9948636 
1 1 1    7    5    5 o   9.8383   0.4759   96.961   9.3600   93.986   13.262   99.913   13.212   9.6877   0.6845   9.9889   0.6613 -0.3012838 0.9517791 
1 1 1    7    5    6 o   39.049   0.5882  1528.53   45.935  1522.47   64.887  1534.61   65.038   38.972   0.8325   39.127   0.8311 -0.1552925 1.176341 
1 1 1    7    5    7 o   31.003   0.5326  963.237   33.027  956.209   46.613  970.322   46.801   30.889   0.7545   31.117   0.7520 -0.2273407 1.065290 
1 1 1    7    5    8 o   40.324   0.5984  1630.63   48.260  1652.60   68.206  1608.61   68.293   40.597   0.8400   40.052   0.8526 0.5456123 1.196881 
1 1 1    7    5    9 o   28.506   0.5187  814.114   29.572  817.457   41.792  810.762   41.851   28.564   0.7315   28.447   0.7356 0.1175079 1.037423 
1 1 1    7    5   10 o   20.081   0.4830  404.810   19.327  364.850   27.311  444.894   27.354   19.085   0.7155   21.078   0.6489 -1.992960 0.9659355 
1 1 1    7    5   11 o   22.201   0.4900  493.907   21.741  517.202   30.779  470.711   30.713   22.725   0.6772   21.678   0.7084 1.046946 0.9800381 
1 1 1    7    5   12 o   38.811   0.5877  1509.12   45.612  1528.43   64.495  1489.81   64.514   39.059   0.8256   38.562   0.8365 0.4975929 1.175312 
1 1 1    7    5   13 o   90.737   1.0575  8272.26  191.897  8169.94  271.322  8374.67  271.444   90.173   1.5044   91.301   1.4865 -1.127937 2.114978 
1 1 1    7    5   14 o   28.277   0.5191  800.490   29.350  815.619   41.439  785.260   41.575   28.546   0.7258   28.009   0.7422 0.5369053 1.038111 
1 1 1    7    5   15 o   28.088   0.6404  791.156   33.823  793.384   41.346  786.648   58.807   28.154   0.7343   28.021   1.0493 0.1329288 1.280706 
1 1 1    7    5   16 o   14.710   0.6231  223.174   17.026  235.749   20.894  198.318   29.375   15.349   0.6806   14.071   1.0438 1.277728 1.246103 
1 1 1    7    5   17 o   61.556   0.9604  3815.65  111.097  3847.25  135.919  3752.02  192.844   61.971   1.0966   61.142   1.5770 0.8296318 1.920836 
1 1 1    7    5   18 o   27.905   0.7460  782.015   41.494  849.873   58.417  712.916   58.949   29.132   1.0026   26.678   1.1048 2.454391 1.491950 
1 1 1    7    5   19 o   88.471   1.4630  7852.53  258.868   0.0000   0.0000  7852.53  258.868  ?   ?    88.471   1.4630      ?      ? 
1 1 1    7    5   20 o   36.476   0.8137  1332.00   59.359   0.0000   0.0000  1332.00   59.359  ?   ?    36.476   0.8137      ?      ? 
1 1 1    7    5   21 o   35.533   0.8118  1265.82   57.533  1145.08   80.504  1391.86   82.251   33.798   1.1910   37.269   1.1035 -3.470821 1.623602 
1 1 1    7    5   22 o   40.428   0.7314  1615.17   55.897  1570.41   68.200  1706.76   97.565   39.600   0.8611   41.257   1.1824 -1.656921 1.462739 
1 1 1    7    5   23 o   22.656   0.6464  511.933   27.516  507.578   33.514  520.940   48.196   22.516   0.7442   22.796   1.0571 -0.2804165 1.292805 
1 1 1    7    5   24 o   23.425   0.5316  549.240   24.877  586.349   35.615  513.882   34.764   24.198   0.7359   22.653   0.7673 1.545959 1.063170 
1 1 1    7    5   25 o   14.086   0.5890  199.154   16.561  190.654   23.844  207.074   23.019   13.794   0.8643   14.378   0.8005 -0.5837440 1.178039 
1 1 1    7    5   26 o   27.408   0.5428  752.779   29.754  743.893   41.963  761.764   42.195   27.245   0.7701   27.571   0.7652 -0.3256989 1.085629 
1 1 1    7    5   27 o   16.670   0.5636  278.592   18.772  262.826   26.342  294.860   26.758   16.190   0.8135   17.150   0.7801 -0.9601421 1.127131 
1 1 1    7    5   28 o   14.137   0.5944  201.022   16.762  214.564   23.502  187.001   23.914   14.625   0.8035   13.649   0.8760 0.9757023 1.188714 
1 1 1    7    5   29 o   34.053   0.6893  1144.48   44.395  1102.12   54.094  1231.89   77.702   33.134   0.8163   34.972   1.1109 -1.838657 1.378565 
1 1 1    7    5   30 o   35.471   0.6709  1264.07   40.778  1262.47   46.844  1269.07   82.858   35.480   0.6601   35.463   1.1682 0.1675797E-01 1.341844 
1 1 1    7    5   31 o   26.349   0.6320  708.287   28.484  718.272   32.823  677.836   57.322   26.767   0.6131   25.931   1.1053 0.8366776 1.263957 
1 1 1    7    5   32 o   30.232   0.6478  926.400   33.419  932.321   38.392  907.884   67.889   30.486   0.6297   29.978   1.1323 0.5076752 1.295615 
1 1 1    7    5   33 o   27.649   0.6312  766.844   29.792  764.640   34.151  773.862   60.938   27.611   0.6184   27.687   1.1005 -0.7634926E-01 1.262344 
1 1 1    7    5   34 f   31.247   0.5533  982.365   34.557  942.759   48.846  1022.05   48.897   30.612   0.7978   31.881   0.7669 -1.268682 1.106616 
1 1 1    7    5   35 o   12.708   0.6218  162.758   15.788  152.956   22.139  172.899   22.520   12.316   0.8988   13.099   0.8596 -0.7829342 1.243669 
1 1 1    7    5   36 o   4.9796   1.0680   25.307   11.988   15.879   17.300   34.017   16.627   4.2984   1.5596   5.6609   1.4593 -1.362548 2.135911 
1 1 1    7    5   37 o   12.751   0.7902  170.087   18.474  151.359   32.582  178.961   22.428   12.179   1.3377   13.324   0.8416 -1.145089 1.580423 
1 1 1    7    5   38 o   24.370   0.6691  600.267   30.515  600.932   53.581  599.948   37.124   24.333   1.1010   24.407   0.7605 -0.7410431E-01 1.338117 
1 1 1    7    5   39 o   9.6828   1.0185   99.435   17.364   93.271   31.522  102.120   20.805   9.3320   1.7533   10.034   1.0367 -0.7016382 2.036900 
1 1 1    7    5   40 o   20.872   0.7762  443.651   32.396  437.557   45.358  449.997   46.285   20.727   1.0942   21.017   1.1011 -0.2901649 1.552308 
1 1 1    7    5   41 o   21.947   0.7724  491.324   33.889  489.871   47.241  492.865   48.644   21.919   1.0776   21.974   1.1068 -0.5528450E-01 1.544768 
1 1 1    7    5   42 o   4.0195   1.7211   1.3592   24.667   1.3592   24.667   0.0000   0.0000   4.0195   1.7211  ?   ?       ?      ? 
1 1 1    7    5   43 o   15.938   0.7025  256.496   21.355  248.612   26.317  271.697   36.542   15.636   0.8416   16.239   1.1251 -0.6037502 1.405013 
1 1 1    7    5   44 o   13.866   0.7606  197.060   19.824  194.622   24.171  202.071   34.650   13.807   0.8753   13.925   1.2442 -0.1172714 1.521231 
1 1 1    7    5   45 o   9.3100   0.7773   89.968   14.432   81.221   20.100   99.276   20.733   8.8308   1.1381   9.7893   1.0590 -0.9585199 1.554559 
1 1 1    7    5   46 o   8.8725   0.7942   82.443   14.078   84.829   19.663   79.933   20.164   9.0156   1.0905   8.7294   1.1549 0.2862349 1.588432 
1 1 1    7    5   47 o   11.476   0.6627  137.456   15.128  148.292   20.973  125.702   21.842   11.977   0.8755   10.975   0.9951 1.002074 1.325435 
1 1 1    7    5   48 o   4.1129   1.0629   17.008   11.454   20.414   16.350   13.726   16.051   4.3485   1.5229   3.8773   1.4831 0.4711733 2.125720 
1 1 1    7    5   49 o   4.7477   0.9260   22.398   11.355  -2.1985   15.887   48.081   16.234   2.9845   1.3267   6.5108   1.2923 -3.526346 1.852086 
1 1 1    7    5   50 o   8.4697   0.8013   79.415   13.352   94.039   18.830   64.626   18.936   9.3402   1.0080   7.5992   1.2459 1.740950 1.602606 
1 1 1    7    5   51 f   5.8262   1.0427   42.049   12.167   43.606   17.143   40.469   17.273   5.9546   1.4524   5.6977   1.4965 0.2569609 2.085412 
1 1 1    7    6    0 o   27.950   0.4947  782.318   27.619  732.249   38.815  833.665   39.308   27.043   0.7176   28.857   0.6811 -1.813816 0.9893804 
1 1 1    7    6    1 o   49.696   0.6633  2476.37   65.879  2369.23   93.165  2583.53   93.169   48.618   0.9581   50.774   0.9175 -2.156181 1.326571 
1 1 1    7    6    2 o   13.522   0.4496  183.217   12.135  196.923   17.213  169.675   17.110   14.026   0.6136   13.018   0.6571 1.007482 0.8991070 
1 1 1    7    6    3 o   3.2612   0.7064   10.487   5.1441   13.573   7.3264   7.4874   7.2244   3.6208   0.9854   2.9017   1.0125 0.7190959 1.412871 
1 1 1    7    6    4 o   23.518   0.4845  553.939   22.790  554.396   32.287  553.485   32.173   23.527   0.6862   23.508   0.6843 0.1923752E-01 0.9690643 
1 1 1    7    6    5 o   66.982   0.8272  4508.75  110.811  4479.14  156.806  4538.28  156.616   66.761   1.1744   67.203   1.1653 -0.4418411 1.654388 
1 1 1    7    6    6 o   25.439   0.5014  649.797   25.420  586.130   35.899  713.825   36.000   24.185   0.7422   26.694   0.6743 -2.509640 1.002759 
1 1 1    7    6    7 o   28.235   0.5158  798.891   29.126  803.394   41.114  794.356   41.267   28.316   0.7260   28.155   0.7328 0.1602688 1.031573 
1 1 1    7    6    8 o   32.295   0.5416  1045.60   34.959  1087.00   49.426  1004.15   49.454   32.937   0.7503   31.654   0.7812 1.282757 1.083137 
1 1 1    7    6    9 f   9.3370   0.5042   87.513   9.3910   80.559   13.328   94.369   13.234   8.9672   0.7432   9.7068   0.6817 -0.7396183 1.008468 
1 1 1    7    6   10 o   49.516   0.6728  2459.38   66.631  2443.23   94.215  2475.53   94.245   49.353   0.9545   49.679   0.9485 -0.3261833 1.345663 
1 1 1    7    6   11 o   31.023   0.5353  964.027   33.215  957.580   46.989  970.466   46.957   30.919   0.7599   31.127   0.7543 -0.2077160 1.070682 
1 1 1    7    6   12 o   17.163   0.4793  294.941   16.449  300.060   23.177  289.745   23.350   17.313   0.6693   17.013   0.6862 0.3006363 0.9586083 
1 1 1    7    6   13 o   11.911   0.4994  142.120   11.886  147.104   16.694  136.995   16.927   12.123   0.6885   11.699   0.7235 0.4244967 0.9987096 
1 1 1    7    6   14 o   38.718   0.5872  1500.99   45.465  1470.51   64.255  1531.56   64.341   38.324   0.8383   39.112   0.8225 -0.7883720 1.174434 
1 1 1    7    6   15 o   28.118   0.6378  790.763   33.758  789.095   41.258  794.143   58.719   28.079   0.7347   28.157   1.0427 -0.7758713E-01 1.275546 
1 1 1    7    6   16 o   40.570   0.7426  1654.77   56.597  1666.81   69.199  1630.43   98.367   40.805   0.8479   40.335   1.2194 0.4703636 1.485214 
1 1 1    7    6   17 o   67.129   1.0069  4487.01  127.730  4421.58  156.255  4618.80  221.753   66.428   1.1761   67.830   1.6346 -1.401787 2.013773 
1 1 1    7    6   18 o   22.828   1.0166  521.892   46.414   0.0000   0.0000  521.892   46.414  ?   ?    22.828   1.0166      ?      ? 
1 1 1    7    6   19 o   30.999   0.7651  961.829   47.431   0.0000   0.0000  961.829   47.431  ?   ?    30.999   0.7651      ?      ? 
1 1 1    7    6   20 o   26.950   0.7504  726.994   40.447   0.0000   0.0000  726.994   40.447  ?   ?    26.950   0.7504      ?      ? 
1 1 1    7    6   21 o   59.361   1.5187  3537.86  180.301   0.0000   0.0000  3537.86  180.301  ?   ?    59.361   1.5187      ?      ? 
1 1 1    7    6   22 o   56.983   0.8721  3166.69   94.791  2973.22  116.036  3554.81  164.350   54.462   1.0653   59.503   1.3810 -5.040871 1.744145 
1 1 1    7    6   23 o   13.266   0.7228  157.600   18.015  124.056   21.447  237.970   33.198   11.126   0.9638   15.406   1.0774 -4.279745 1.445594 
1 1 1    7    6   24 f   40.541   0.7465  1653.13   57.100  1663.18   70.091  1633.29   98.458   40.744   0.8601   40.337   1.2204 0.4062424 1.493080 
1 1 1    7    6   25 o   30.522   0.5509  933.170   33.628  939.871   47.739  926.570   47.378   30.631   0.7793   30.413   0.7789 0.2174892 1.101788 
1 1 1    7    6   26 o   39.401   0.6013  1556.81   47.385  1540.71   67.041  1572.88   66.984   39.197   0.8552   39.605   0.8456 -0.4082489 1.202692 
1 1 1    7    6   27 o   13.318   0.6181  178.221   16.428  190.928   23.190  165.419   23.277   13.797   0.8404   12.839   0.9065 0.9578524 1.236154 
1 1 1    7    6   28 o   14.292   0.5975  205.694   16.995  182.444   24.041  228.918   24.027   13.479   0.8918   15.105   0.7953 -1.625898 1.194922 
1 1 1    7    6   29 o   50.122   0.7646  2459.86   66.765  2390.29   76.838  2674.25  134.879   48.799   0.7873   51.446   1.3109 -2.646870 1.529139 
1 1 1    7    6   30 o   8.6800   0.9495   78.378   13.756   79.277   15.907   75.710   27.390   8.8798   0.8957   8.4801   1.6744 0.3996658 1.898911 
1 1 1    7    6   31 o   15.226   0.6616  231.475   17.208  229.882   19.713  236.577   35.278   15.140   0.6510   15.312   1.1520 -0.1717005 1.323226 
1 1 1    7    6   32 o   22.088   0.5849  458.958   22.628  428.302   25.911  557.459   46.447   20.662   0.6270   23.515   0.9876 -2.853498 1.169841 
1 1 1    7    6   33 o   27.338   0.6282  749.791   29.320  747.818   33.615  756.066   59.950   27.306   0.6155   27.370   1.0952 -0.6353378E-01 1.256302 
1 1 1    7    6   34 o   20.757   0.6713  437.658   26.073  443.204   31.818  426.321   45.493   20.992   0.7578   20.522   1.1084 0.4701614 1.342693 
1 1 1    7    6   35 o   28.705   0.5475  829.505   31.416  861.858   44.435  797.171   44.421   29.269   0.7591   28.142   0.7892 1.126692 1.095043 
1 1 1    7    6   36 o   15.133   0.5821  230.813   17.576  210.878   24.646  251.446   25.073   14.464   0.8520   15.802   0.7933 -1.338442 1.164160 
1 1 1    7    6   37 o   8.1875   1.1034   74.101   15.780   61.261   29.321   79.336   18.722   7.5250   1.9368   8.8499   1.0578 -1.324900 2.206868 
1 1 1    7    6   38 o   18.630   0.6855  345.114   23.831  368.392   42.727  334.603   28.712   19.041   1.1220   18.220   0.7879 0.8208160 1.371024 
1 1 1    7    6   39 o   13.939   0.8025  209.834   20.161  167.333   35.353  230.319   24.544   12.770   1.3842   15.108   0.8123 -2.338534 1.604946 
1 1 1    7    6   40 o   14.974   0.8657  231.107   25.719  256.767   35.756  203.601   37.020   15.867   1.1267   14.080   1.3146 1.787321 1.731413 
1 1 1    7    6   41 o   14.975   0.8725  232.604   25.812  265.230   35.836  197.430   37.210   16.114   1.1120   13.836   1.3447 2.278357 1.744928 
1 1 1    7    6   42 o   9.6214   0.9506   94.878   17.067   92.932   20.637   99.090   30.361   9.5270   1.0831   9.7158   1.5624 -0.1887827 1.901132 
1 1 1    7    6   43 o   7.5500   1.1441   61.287   15.946   58.731   19.429   66.562   27.913   7.3939   1.3641   7.7060   1.8371 -0.3121090 2.288145 
1 1 1    7    6   44 o   7.0172   1.0965   64.163   15.967   87.442   19.532   17.270   27.722   9.2051   1.0609   4.8293   1.9193 4.375836 2.192971 
1 1 1    7    6   45 o   4.7957   1.1171   24.284   12.503   28.161   17.659   20.387   17.706   5.0786   1.5750   4.5128   1.5845 0.5658369 2.234123 
1 1 1    7    6   46 o   15.328   0.5791  240.900   17.750  241.091   25.294  240.714   24.915   15.331   0.8249   15.324   0.8129 0.6442070E-02 1.158170 
1 1 1    7    6   47 o   9.2679   0.7546   90.345   13.981   88.676   19.417   92.142   20.149   9.1834   1.0572   9.3524   1.0772 -0.1689959 1.509292 
1 1 1    7    6   48 o   7.2892   0.9150   58.855   13.007   66.194   18.743   52.037   18.065   7.8202   1.1984   6.7583   1.3831 1.061912 1.830032 
1 1 1    7    6   49 o   6.4090   0.9787   47.689   12.514   61.347   17.668   33.939   17.728   7.4966   1.1784   5.3213   1.5629 2.175332 1.957327 
1 1 1    7    6   50 o   3.7461   1.0331   12.857   11.319   17.528   15.980   8.1547   16.034   4.0348   1.4933   3.4574   1.4279 0.5773573 2.066165 
1 1 1    7    7    0 o   53.803   0.6947  2903.76   74.741  2826.40  105.435  2981.90  105.968   53.081   0.9932   54.525   0.9717 -1.444221 1.389462 
1 1 1    7    7    1 o   39.621   0.5796  1573.28   45.930  1566.82   64.935  1579.75   64.975   39.539   0.8211   39.703   0.8183 -0.1630478 1.159240 
1 1 1    7    7    2 o   15.797   0.4521  250.146   14.268  237.590   20.256  262.510   20.100   15.403   0.6575   16.191   0.6207 -0.7889252 0.9042338 
1 1 1    7    7    3 o   58.307   0.7432  3414.51   86.616  3280.41  122.454  3548.79  122.534   57.156   1.0712   59.458   1.0304 -2.301300 1.486372 
1 1 1    7    7    4 o   39.315   0.5856  1549.64   46.048  1552.38   65.177  1546.92   65.067   39.349   0.8282   39.280   0.8282 0.6921005E-01 1.171280 
1 1 1    7    7    5 o   8.6864   0.4971   75.515   8.6301   73.173   11.957   78.061   12.468   8.5460   0.6996   8.8267   0.7063 -0.2806787 0.9941081 
1 1 1    7    7    6 o   12.715   0.4673  161.977   11.872  152.904   16.705  171.235   16.875   12.355   0.6761   13.075   0.6453 -0.7206068 0.9345791 
1 1 1    7    7    7 o   23.815   0.4917  568.112   23.419  568.182   33.084  568.042   33.154   23.817   0.6946   23.814   0.6961 0.3004074E-02 0.9833603 
1 1 1    7    7    8 o   31.355   0.5352  985.188   33.550  953.975   47.392  1016.54   47.501   30.856   0.7680   31.854   0.7456 -0.9976444 1.070378 
1 1 1    7    7    9 o   60.064   0.7651  3622.25   91.897  3678.93  129.898  3565.46  130.028   60.536   1.0729   59.591   1.0910 0.9448242 1.530151 
1 1 1    7    7   10 o   41.538   0.6083  1729.23   50.528  1703.59   71.384  1754.98   71.530   41.229   0.8657   41.847   0.8547 -0.6184082 1.216513 
1 1 1    7    7   11 o   13.981   0.4803  195.697   13.429  191.990   18.993  199.403   18.989   13.848   0.6857   14.113   0.6727 -0.2651215 0.9606187 
1 1 1    7    7   12 o   48.424   0.6637  2349.31   64.260  2407.77   90.860  2290.80   90.894   49.028   0.9266   47.820   0.9504 1.207821 1.327331 
1 1 1    7    7   13 o   61.206   0.7737  3754.47   94.689  3670.34  133.859  3838.74  133.961   60.518   1.1059   61.894   1.0822 -1.375553 1.547325 
1 1 1    7    7   14 o   41.513   0.6074  1725.49   50.424  1695.77   71.275  1755.28   71.345   41.154   0.8659   41.871   0.8520 -0.7167397 1.214777 
1 1 1    7    7   15 o   40.644   0.7524  1678.23   57.151  1723.16   69.902  1587.66   99.255   41.489   0.8424   39.800   1.2469 1.689465 1.504830 
1 1 1    7    7   16 o   23.671   0.6169  560.815   27.494  560.602   33.621  561.244   47.768   23.668   0.7103   23.673   1.0089 -0.4590988E-02 1.233850 
1 1 1    7    7   17 o   71.277   1.0646  5095.58  142.916  5093.82  174.857  5099.13  248.046   71.296   1.2263   71.257   1.7405 0.3886414E-01 2.129109 
1 1 1    7    7   18 o   8.3117   0.8805   69.166   14.637   0.0000   0.0000   69.166   14.637  ?   ?    8.3117   0.8805      ?      ? 
1 1 1    7    7   19 o   25.808   0.7288  666.645   37.617   0.0000   0.0000  666.645   37.617  ?   ?    25.808   0.7288      ?      ? 
1 1 1    7    7   20 o   17.725   0.7399  314.462   26.228   0.0000   0.0000  314.462   26.228  ?   ?    17.725   0.7399      ?      ? 
1 1 1    7    7   21 o   73.129   1.0999  5419.02  151.025  5234.63  261.305  5511.51  185.065   72.128   1.8114   74.131   1.2482 -2.002983 2.199841 
1 1 1    7    7   22 o   56.768   0.8750  3159.60   94.567  3004.49  115.763  3470.76  163.958   54.747   1.0573   58.789   1.3945 -4.042305 1.749950 
1 1 1    7    7   23 o   41.979   0.7582  1773.13   59.902  1785.17   73.366  1749.07  103.751   42.213   0.8690   41.745   1.2427 0.4683533 1.516382 
1 1 1    7    7   24 o   45.076   0.7829  2031.40   66.732  2017.27   81.836  2059.43  115.283   44.866   0.9120   45.286   1.2728 -0.4204903 1.565835 
1 1 1    7    7   25 o   13.104   0.5971  172.227   15.616  170.486   22.766  173.775   21.461   13.041   0.8729   13.168   0.8149 -0.1273155 1.194149 
1 1 1    7    7   26 o   25.523   0.5369  652.664   27.363  704.911   39.176  602.895   38.236   26.521   0.7386   24.524   0.7796 1.997101 1.073870 
1 1 1    7    7   27 o   15.674   0.5727  246.467   17.949  240.061   25.385  252.870   25.383   15.470   0.8205   15.879   0.7993 -0.4086123 1.145435 
1 1 1    7    7   28 o   11.766   0.7152  130.969   14.999  121.977   17.341  157.685   29.890   11.025   0.7864   12.507   1.1949 -1.482163 1.430459 
1 1 1    7    7   29 o   3.4057   1.0099   2.6122   11.289   8.9387   12.947 -17.4510   23.056   3.5220   1.3356   3.2894   1.5153 0.2325480 2.019843 
1 1 1    7    7   30 o   23.571   0.5975  537.412   24.454  517.580   28.038  600.450   49.988   22.722   0.6170   24.420   1.0235 -1.697870 1.195097 
1 1 1    7    7   31 f   21.089   0.5761  418.630   21.537  389.122   24.810  508.851   43.382   19.697   0.6298   22.481   0.9649 -2.783394 1.152201 
1 1 1    7    7   32 o   21.958   0.6311  492.212   23.522  498.523   27.003  472.358   47.894   22.293   0.6056   21.623   1.1075 0.6706467 1.262268 
1 1 1    7    7   33 o   22.294   0.6297  505.604   23.945  510.642   27.528  489.942   48.541   22.563   0.6100   22.026   1.1019 0.5374165 1.259500 
1 1 1    7    7   34 o   27.342   0.6897  776.008   34.674  812.656   42.106  698.802   61.114   28.428   0.7406   26.256   1.1638 2.172724 1.379470 
1 1 1    7    7   35 o   8.9277   0.7517   80.558   13.407   75.714   18.605   85.791   19.338   8.6476   1.0757   9.2077   1.0501 -0.5601397 1.503302 
1 1 1    7    7   36 o   6.9006   0.9548   50.315   12.686   47.539   18.353   52.854   17.554   6.6998   1.4141   7.1013   1.2832 -0.4015365 1.909525 
1 1 1    7    7   37 o   11.444   0.8278  133.790   17.838  130.859   30.751  135.276   21.899   11.318   1.3585   11.570   0.9464 -0.2526255 1.655675 
1 1 1    7    7   38 o   12.118   0.8183  153.049   18.315  139.542   32.093  159.573   22.304   11.669   1.3752   12.567   0.8874 -0.8987570 1.636639 
1 1 1    7    7   39 o   22.198   0.6710  507.043   27.954  475.010   47.941  523.544   34.408   21.606   1.1094   22.789   0.7549 -1.182571 1.341923 
1 1 1    7    7   40 o   11.459   0.9709  135.180   22.188  122.032   30.942  149.098   31.834   10.873   1.4228   12.045   1.3215 -1.171313 1.941840 
1 1 1    7    7   41 o   14.451   0.8646  214.291   24.975  210.416   34.622  218.495   36.060   14.320   1.2089   14.583   1.2364 -0.2637758 1.729171 
1 1 1    7    7   42 o   4.7419   1.1942   21.434   14.608   28.124   18.223   9.4052   24.435   5.1508   1.6003   4.3331   1.7731 0.8177629 2.388495 
1 1 1    7    7   43 o   6.4525   1.2125   48.387   15.922   55.610   19.671   34.665   27.115   7.1658   1.4227   5.7392   1.9637 1.426655 2.424927 
1 1 1    7    7   44 o   5.4818   1.1381   34.805   14.722   48.330   18.275   9.8073   24.845   6.6434   1.4186   4.3202   1.7802 2.323209 2.276277 
1 1 1    7    7   45 o   9.0217   0.9166   84.734   15.734   81.959   19.354   90.143   27.018   8.8776   1.0901   9.1658   1.4738 -0.2881784 1.833151 
1 1 1    7    7   46 o   7.5377   0.8844   61.011   12.986   54.160   18.083   68.308   18.660   7.0206   1.3366   8.0548   1.1583 -1.034186 1.768723 
1 1 1    7    7   47 o   4.1454   1.0242   14.770   11.718  -0.5373   16.573   30.071   16.571   3.1608   1.3818   5.1300   1.5122 -1.969221 2.048464 
1 1 1    7    7   48 o   3.5551   1.0139   8.5712   11.294   3.1474   16.699   13.144   15.334   3.3146   1.4176   3.7955   1.4501 -0.4808435 2.027889 
1 1 1    7    7   49 o   3.5035   0.9803   5.5706   11.430   20.789   15.995 -10.3070   16.338   4.3069   1.5064   2.7002   1.2548 1.606763 1.960585 
1 1 1    7    7   50 o   2.6127   0.8505 -12.7159   10.794   2.7872   15.607 -26.9290   14.944   3.1398   1.3570   2.0855   1.0256 1.054251 1.700945 
1 1 1    7    8    0 o   4.6998   0.6336   22.960   5.7741   18.224   8.3367   27.327   8.0050   4.1779   1.0091   5.2218   0.7665 -1.043917 1.267184 
1 1 1    7    8    1 o   11.072   0.4519  122.811   10.003  118.401   14.116  127.259   14.177   10.872   0.6492   11.272   0.6288 -0.3999424 0.9037943 
1 1 1    7    8    2 o   60.819   0.7631  3715.67   92.823  3698.49  131.407  3732.77  131.138   60.678   1.0828   60.961   1.0756 -0.2823792 1.526239 
1 1 1    7    8    3 f   36.423   0.5603  1329.91   40.815  1315.70   57.739  1344.11   57.704   36.228   0.7969   36.618   0.7879 -0.3899803 1.120636 
1 1 1    7    8    4 o   72.257   0.8756  5251.92  126.504  5129.95  178.942  5373.78  178.865   71.413   1.2529   73.100   1.2234 -1.687416 1.751123 
1 1 1    7    8    5 o   51.945   0.6899  2707.49   71.665  2749.30  101.477  2665.89  101.221   52.347   0.9693   51.544   0.9819 0.8024940 1.379716 
1 1 1    7    8    6 o   22.367   0.4847  501.294   21.672  482.086   30.681  520.419   30.615   21.938   0.6993   22.795   0.6715 -0.8570118 0.9694927 
1 1 1    7    8    7 o   8.5256   0.5148   73.289   8.7138   64.049   12.456   82.144   12.194   7.9949   0.7790   9.0564   0.6732 -1.061540 1.029622 
1 1 1    7    8    8 o   35.123   0.5607  1236.25   39.387  1219.53   55.654  1253.02   55.749   34.885   0.7977   35.361   0.7883 -0.4765892 1.121461 
1 1 1    7    8    9 f   28.187   0.5177  796.156   29.160  832.796   41.232  759.496   41.243   28.837   0.7149   27.537   0.7489 1.300274 1.035340 
1 1 1    7    8   10 o   37.248   0.5767  1390.81   42.900  1301.35   60.604  1480.67   60.735   36.045   0.8407   38.452   0.7898 -2.407055 1.153456 
1 1 1    7    8   11 o   80.901   0.9607  6568.93  155.438  6476.88  219.799  6661.02  219.845   80.332   1.3681   81.470   1.3492 -1.137947 1.921461 
1 1 1    7    8   12 o   67.302   0.8302  4540.76  111.742  4481.28  158.012  4600.26  158.043   66.860   1.1817   67.744   1.1665 -0.8838501 1.660416 
1 1 1    7    8   13 o   46.168   0.6446  2135.04   59.494  2060.90   84.128  2209.21   84.146   45.365   0.9272   46.971   0.8957 -1.606110 1.289217 
1 1 1    7    8   14 o   30.861   0.5354  953.627   33.026  993.977   46.727  913.350   46.685   31.514   0.7414   30.208   0.7727 1.306252 1.070845 
1 1 1    7    8   15 o   8.9027   0.6992   80.588   11.643   82.944   14.259   75.876   20.165   9.1033   0.7832   8.7021   1.1586 0.4011574 1.398494 
1 1 1    7    8   16 o   53.447   0.8707  2872.38   87.507  2891.31  107.072  2834.28  151.855   53.733   0.9963   53.160   1.4283 0.5723839 1.741450 
1 1 1    7    8   17 o   27.298   0.6456  751.346   32.995  761.370   40.276  730.890   57.535   27.582   0.7301   27.013   1.0649 0.5693893 1.291190 
1 1 1    7    8   18 o   53.406   0.8507  2824.39   86.156  2967.14  149.234  2753.02  105.516   54.387   1.3720   52.426   1.0063 1.961689 1.701469 
1 1 1    7    8   19 o   50.716   0.9672  2576.31   98.108   0.0000   0.0000  2576.31   98.108  ?   ?    50.716   0.9672      ?      ? 
1 1 1    7    8   20 o   11.909   0.8497  142.004   20.238   0.0000   0.0000  142.004   20.238  ?   ?    11.909   0.8497      ?      ? 
1 1 1    7    8   21 o   5.3490   1.1305   28.591   12.611   30.283   21.314   27.680   15.642   5.5191   1.7334   5.1789   1.4518 0.3401613 2.261011 
1 1 1    7    8   22 o   75.458   1.0838  5612.65  155.562  5378.96  190.522  6080.07  269.449   73.203   1.3013   77.714   1.7336 -4.511009 2.167680 
1 1 1    7    8   23 o   22.514   0.6719  528.558   27.810  565.545   33.983  453.574   48.387   23.766   0.7150   21.262   1.1379 2.503426 1.343830 
1 1 1    7    8   24 o   86.465   1.2286  7461.43  201.374  7301.24  246.811  7780.41  348.281   85.200   1.4484   87.730   1.9850 -2.529480 2.457230 
1 1 1    7    8   25 o   44.791   0.6393  2012.48   57.268  2030.85   81.021  1994.14   80.958   44.996   0.9003   44.586   0.9079 0.4096527 1.278592 
1 1 1    7    8   26 o   43.642   0.6301  1910.97   54.995  1947.04   77.952  1875.22   77.600   44.053   0.8848   43.231   0.8975 0.8221092 1.260281 
1 1 1    7    8   27 o   34.450   0.6529  1173.92   38.825  1156.73   44.610  1227.60   78.839   33.974   0.6565   34.925   1.1287 -0.9515457 1.305729 
1 1 1    7    8   28 o   31.836   0.6370  1002.89   35.021  988.029   40.244  1049.25   71.079   31.395   0.6409   32.277   1.1011 -0.8820972 1.274031 
1 1 1    7    8   29 o   28.897   0.6295  833.532   31.300  827.851   35.977  851.220   63.486   28.735   0.6260   29.060   1.0923 -0.3252640 1.258999 
1 1 1    7    8   30 o   14.652   0.6429  206.285   16.531  196.646   19.022  236.028   33.414   14.002   0.6793   15.303   1.0918 -1.301266 1.285830 
1 1 1    7    8   31 f   13.918   0.6938  197.745   16.537  200.216   19.062  190.227   33.251   14.124   0.6748   13.712   1.2124 0.4117661 1.387565 
1 1 1    7    8   32 o   37.130   0.6564  1344.33   42.470  1301.19   48.843  1478.02   85.988   36.006   0.6782   38.254   1.1239 -2.247345 1.312713 
1 1 1    7    8   33 o   28.394   0.6249  800.714   30.498  790.098   34.985  834.318   62.244   28.059   0.6234   28.730   1.0833 -0.6712704 1.249853 
1 1 1    7    8   34 o   16.952   0.6976  295.798   21.919  305.842   26.686  274.973   38.425   17.436   0.7653   16.468   1.1667 0.9682922 1.395258 
1 1 1    7    8   35 o   7.3993   0.8820   56.495   12.779   55.268   18.249   57.675   17.899   7.2621   1.3044   7.5364   1.1875 -0.2742848 1.763987 
1 1 1    7    8   36 o   3.6684   1.0795   3.7497   13.069 -11.1914   23.604   10.354   15.694   3.5160   1.5857   3.8208   1.4653 -0.3048601 2.159036 
1 1 1    7    8   37 o   4.4486   1.1895   15.567   14.311   7.3334   24.794   19.680   17.524   4.3294   1.7805   4.5677   1.5779 -0.2383037 2.379093 
1 1 1    7    8   38 o   22.743   0.7071  549.468   29.461  455.908   50.920  596.545   36.120   21.150   1.2038   24.335   0.7421 -3.185911 1.414178 
1 1 1    7    8   39 o   21.211   0.6481  444.130   26.302  494.615   45.195  418.275   32.344   22.067   1.0241   20.355   0.7945 1.711168 1.296114 
1 1 1    7    8   40 o   20.789   0.6486  432.766   25.877  457.076   43.686  419.626   32.117   21.196   1.0305   20.382   0.7879 0.8144646 1.297208 
1 1 1    7    8   41 o   5.6958   1.3535   32.589   18.551   22.978   26.023   42.518   26.452   5.1197   1.9035   6.2719   1.9247 -1.152146 2.706993 
1 1 1    7    8   42 o   20.262   0.6907  420.182   26.061  421.375   31.612  417.653   46.042   20.387   0.7753   20.137   1.1432 0.2505417 1.381324 
1 1 1    7    8   43 o   16.344   0.7151  281.440   21.893  297.171   27.115  251.974   37.110   17.100   0.7928   15.589   1.1902 1.510267 1.430127 
1 1 1    7    8   44 o   4.3565   1.1652   16.040   14.512   24.418   17.735  -0.9344   25.245   4.8096   1.5876   3.9034   1.7060 0.9061658 2.330364 
1 1 1    7    8   45 o   15.287   0.7054  237.554   20.531  228.200   25.211  255.974   35.377   14.921   0.8448   15.654   1.1300 -0.7323322 1.410878 
1 1 1    7    8   46 o   3.3812   1.0070   3.7465   11.607   4.3295   16.506   3.1762   16.325   3.4183   1.4332   3.3441   1.4149 0.7419610E-01 2.013934 
1 1 1    7    8   47 o   4.5192   1.0905   22.401   11.830   21.716   16.796   23.075   16.663   4.4708   1.5448   4.5676   1.5395 -0.9685135E-01 2.180943 
1 1 1    7    8   48 o   7.6787   0.8801   65.247   13.049   54.000   18.213   77.110   18.705   6.8802   1.3717   8.4772   1.1032 -1.597018 1.760300 
1 1 1    7    8   49 o   3.8174   1.0120   12.337   11.273   24.309   16.011   0.5692   15.875   4.5542   1.5087   3.0806   1.3494 1.473647 2.024087 
1 1 1    7    8   50 o   8.9640   0.7536   88.488   13.414   99.407   18.954   77.532   18.988   9.5748   0.9898   8.3532   1.1365 1.221637 1.507134 
1 1 1    7    9    0 o   4.3225   0.6498   19.543   5.4459   21.759   7.6072   17.213   7.7997   4.5841   0.8614   4.0608   0.9731 0.5233254 1.299555 
1 1 1    7    9    1 o   30.154   0.5089  911.191   30.683  886.229   43.410  936.110   43.373   29.741   0.7298   30.568   0.7095 -0.8271618 1.017824 
1 1 1    7    9    2 o   10.788   0.4742  117.752   10.050  144.264   14.292   91.818   14.136   12.003   0.5953   9.5729   0.7383 2.430547 0.9484359 
1 1 1    7    9    3 o   21.467   0.4706  461.583   20.203  455.309   28.658  467.782   28.487   21.321   0.6720   21.612   0.6590 -0.2907276 0.9412633 
1 1 1    7    9    4 o   50.290   0.6732  2537.11   67.689  2609.06   95.840  2465.49   95.615   51.003   0.9395   49.576   0.9643 1.427143 1.346357 
1 1 1    7    9    5 o   43.823   0.6222  1925.48   54.526  1957.36   77.257  1893.84   76.966   44.185   0.8742   43.461   0.8855 0.7242966 1.244328 
1 1 1    7    9    6 o   73.357   0.8870  5410.03  130.139  5399.52  184.267  5420.50  183.824   73.286   1.2572   73.429   1.2517 -0.1439285 1.774055 
1 1 1    7    9    7 o   55.048   0.7191  3040.39   79.161  2985.41  112.014  3095.24  111.887   54.549   1.0267   55.547   1.0071 -0.9978218 1.438232 
1 1 1    7    9    8 o   47.354   0.6538  2247.56   61.914  2277.33   87.551  2217.77   87.567   47.668   0.9183   47.040   0.9308 0.6289444 1.307555 
1 1 1    7    9    9 o   24.862   0.5003  618.796   24.874  606.108   35.106  631.588   35.249   24.605   0.7134   25.118   0.7017 -0.5123119 1.000620 
1 1 1    7    9   10 o   33.298   0.5487  1110.33   36.520  1068.56   51.604  1152.24   51.690   32.669   0.7898   33.926   0.7618 -1.256470 1.097326 
1 1 1    7    9   11 o   34.621   0.5586  1200.45   38.647  1255.14   54.694  1145.91   54.617   35.409   0.7723   33.832   0.8072 1.577431 1.117145 
1 1 1    7    9   12 o   51.032   0.6851  2608.53   69.919  2566.69   98.929  2650.30   98.833   50.622   0.9771   51.442   0.9606 -0.8192101 1.370249 
1 1 1    7    9   13 o   31.646   0.5388  1002.41   34.101  1019.17   48.231  985.663   48.222   31.911   0.7557   31.381   0.7683 0.5293446 1.077695 
1 1 1    7    9   14 o   19.825   0.6216  404.341   22.827  424.332   27.888  363.755   39.737   20.592   0.6772   19.057   1.0426 1.535223 1.243172 
1 1 1    7    9   15 o   88.992   1.2584  7882.77  211.887  7734.37  259.307  8180.97  367.568   87.807   1.4766   90.178   2.0380 -2.371101 2.516703 
1 1 1    7    9   16 o   12.413   0.6619  160.431   15.209  172.416   18.715  137.122   26.099   13.126   0.7129   11.700   1.1154 1.426393 1.323733 
1 1 1    7    9   17 o   46.717   0.8135  2214.87   71.073  2267.99   86.916  2107.66  123.473   47.592   0.9131   45.843   1.3467 1.748833 1.627094 
1 1 1    7    9   18 o   56.294   0.8986  3181.55   95.302  3167.06  165.132  3188.80  116.697   56.171   1.4699   56.417   1.0342 -0.2459106 1.797298 
1 1 1    7    9   19 o   48.404   0.9391  2346.53   90.915   0.0000   0.0000  2346.53   90.915  ?   ?    48.404   0.9391      ?      ? 
1 1 1    7    9   20 o   21.501   0.7385  462.801   31.758   0.0000   0.0000  462.801   31.758  ?   ?    21.501   0.7385      ?      ? 
1 1 1    7    9   21 o   87.275   1.2684  7710.65  208.148  7550.57  360.300  7790.83  255.008   86.486   2.0830   88.065   1.4478 -1.578842 2.536761 
1 1 1    7    9   22 o   24.658   0.7551  610.284   37.204  585.321   52.971  634.586   52.266   24.158   1.0963   25.158   1.0387 -0.9998779 1.510286 
1 1 1    7    9   23 o   56.590   0.8829  3168.57   94.884  3071.04  116.261  3363.11  164.197   55.338   1.0505   57.842   1.4194 -2.503719 1.765808 
1 1 1    7    9   24 o   10.675   0.8298  116.095   16.579  119.247   20.311  109.803   28.698   10.904   0.9313   10.446   1.3736 0.4583130 1.659610 
1 1 1    7    9   25 f   39.560   0.6042  1569.58   47.795  1618.54   67.847  1521.34   67.342   40.174   0.8444   38.947   0.8645 1.227646 1.208494 
1 1 1    7    9   26 o   47.305   0.7628  2250.08   62.180  2250.49   71.644  2248.82  125.174   47.378   0.7561   47.233   1.3251 0.1447144 1.525622 
1 1 1    7    9   27 o   6.4601   1.0382   53.007   12.756   65.331   14.748   16.394   25.420   8.0642   0.9144   4.8559   1.8642 3.208312 2.076373 
1 1 1    7    9   28 o   21.342   0.5924  438.460   22.027  420.077   25.271  496.580   44.935   20.471   0.6172   22.213   1.0114 -1.741745 1.184897 
1 1 1    7    9   29 o   4.2797   1.1184   14.779   11.717   15.590   13.686   12.555   22.672   4.0872   1.3951   4.4722   1.7485 -0.3849459 2.236870 
1 1 1    7    9   30 o   8.4579   0.9320   74.098   13.129   74.597   15.147   72.593   26.325   8.6134   0.8793   8.3024   1.6435 0.3109798 1.863954 
1 1 1    7    9   31 o   11.629   0.7137  130.151   14.546  123.919   16.724  149.512   29.476   11.105   0.7530   12.153   1.2127 -1.047121 1.427470 
1 1 1    7    9   32 o   45.191   0.7357  2028.82   57.397  1999.31   65.968  2120.76  116.439   44.619   0.7392   45.764   1.2722 -1.145065 1.471369 
1 1 1    7    9   33 o   21.946   0.6097  476.923   22.985  469.219   26.342  501.505   47.051   21.621   0.6092   22.270   1.0564 -0.6487408 1.219433 
1 1 1    7    9   34 o   29.213   0.6794  862.913   37.097  865.140   45.111  858.262   65.198   29.322   0.7692   29.104   1.1201 0.2179203 1.358794 
1 1 1    7    9   35 o   24.790   0.5364  618.467   26.584  593.993   37.432  643.376   37.762   24.292   0.7704   25.287   0.7467 -0.9946594 1.072899 
1 1 1    7    9   36 o   13.284   0.7602  179.309   18.922  177.409   33.045  180.236   23.080   13.200   1.2517   13.368   0.8633 -0.1673040 1.520493 
1 1 1    7    9   37 o   32.144   0.7045  1056.10   42.340  1017.70   73.716  1075.00   51.722   31.630   1.1653   32.657   0.7919 -1.027693 1.408908 
1 1 1    7    9   38 o   14.197   0.7963  213.132   20.551  184.399   36.454  226.518   24.882   13.413   1.3589   14.981   0.8305 -1.567879 1.592593 
1 1 1    7    9   39 o   19.241   0.6689  379.660   24.482  360.956   41.030  390.001   30.508   18.826   1.0897   19.657   0.7760 -0.8308411 1.337809 
1 1 1    7    9   40 o   5.2067   1.1555   17.412   14.339   54.103   25.476   0.3992   17.347   7.0315   1.8030   3.3818   1.4456 3.649711 2.310935 
1 1 1    7    9   41 o   6.2469   1.1102   46.247   15.922   66.337   19.683   8.2149   27.082   8.0272   1.2260   4.4666   1.8512 3.560569 2.220358 
1 1 1    7    9   42 o   13.269   0.8189  190.518   19.694  205.680   23.953  158.880   34.600   14.221   0.8422   12.316   1.4047 1.904665 1.637770 
1 1 1    7    9   43 f   11.947   0.9320  146.108   22.268  146.108   22.268   0.0000   0.0000   11.947   0.9320  ?   ?       ?      ? 
1 1 1    7    9   44 o   9.5735   0.9148   96.424   16.302   96.210   19.776   96.878   28.794   9.6476   1.0249   9.4993   1.5156 0.1483784 1.829623 
1 1 1    7    9   45 o   9.7372   0.9139  100.874   16.871  101.575   20.887   99.557   28.613   9.8787   1.0572   9.5956   1.4909 0.2830391 1.827719 
1 1 1    7    9   46 o   16.352   0.5717  275.213   18.681  285.695   26.265  264.484   26.574   16.679   0.7874   16.025   0.8291 0.6540012 1.143432 
1 1 1    7    9   47 o   11.386   0.6552  136.057   14.882  147.494   21.101  124.740   20.990   11.884   0.8878   10.888   0.9639 0.9963331 1.310478 
1 1 1    7    9   48 o   4.4090   1.0017   18.634   11.714  -0.0821   16.433   37.966   16.701   3.1283   1.3715   5.6897   1.4603 -2.561410 2.003406 
1 1 1    7    9   49 o   8.6534   0.7843   82.257   13.464   92.326   18.913   71.911   19.171   9.2486   1.0225   8.0582   1.1896 1.190417 1.568612 
1 1 1    7    9   50 o   5.3926   1.0612   36.262   11.894   39.312   16.905   33.271   16.738   5.6311   1.4812   5.1541   1.5200 0.4770069 2.122328 
1 1 1    7   10    0 o   56.545   0.7165  3208.39   81.028  3235.75  114.564  3181.00  114.617   56.787   1.0087   56.302   1.0179 0.4841843 1.433031 
1 1 1    7   10    1 o   23.314   0.4682  544.368   21.832  541.608   30.964  547.096   30.785   23.255   0.6658   23.373   0.6586 -0.1179028 0.9364471 
1 1 1    7   10    2 o   34.291   0.5446  1179.46   37.295  1111.28   52.845  1247.13   52.643   33.300   0.7935   35.281   0.7460 -1.981232 1.089112 
1 1 1    7   10    3 o   23.110   0.4785  534.892   22.118  539.310   31.362  530.521   31.197   23.205   0.6758   23.015   0.6778 0.1899548 0.9570752 
1 1 1    7   10    4 o   25.409   0.4926  646.637   25.031  652.001   35.543  641.358   35.257   25.514   0.6966   25.305   0.6966 0.2091084 0.9851416 
1 1 1    7   10    5 o   17.333   0.4670  301.018   16.171  284.017   22.833  318.126   22.906   16.841   0.6779   17.825   0.6425 -0.9838619 0.9340352 
1 1 1    7   10    6 o   46.826   0.6473  2197.61   60.619  2227.48   85.908  2168.00   85.550   47.144   0.9111   46.509   0.9197 0.6346588 1.294612 
1 1 1    7   10    7 o   6.2278   0.5976   38.763   7.4309   37.422   10.163   40.304   10.892   6.1124   0.8314   6.3431   0.8586 -0.2307196 1.195134 
1 1 1    7   10    8 o   39.097   0.5878  1530.71   45.964  1543.45   65.090  1518.04   64.916   39.259   0.8290   38.935   0.8337 0.3247375 1.175661 
1 1 1    7   10    9 o   37.997   0.5807  1445.55   44.124  1430.31   62.400  1460.79   62.402   37.796   0.8255   38.197   0.8168 -0.4010239 1.161318 
1 1 1    7   10   10 o   31.998   0.5397  1024.99   34.534  1005.00   48.797  1045.04   48.879   31.685   0.7700   32.311   0.7564 -0.6255703 1.079370 
1 1 1    7   10   11 o   11.892   0.5027  141.606   11.945  134.383   16.881  148.851   16.905   11.587   0.7284   12.196   0.6931 -0.6083221 1.005441 
1 1 1    7   10   12 o   46.490   0.6482  2164.86   60.234  2084.31   85.237  2245.21   85.129   45.625   0.9341   47.355   0.8988 -1.730476 1.296332 
1 1 1    7   10   13 o  111.049   1.2618 12389.75  280.237 12417.30  396.338 12362.21  396.292  111.173   1.7825  110.925   1.7863 0.2479858 2.523541 
1 1 1    7   10   14 o   29.891   0.6699  912.560   37.250  945.875   45.500  844.852   64.866   30.743   0.7400   29.040   1.1168 1.702782 1.339758 
1 1 1    7   10   15 o  102.016   1.4269 10421.89  274.805 10331.60  336.347 10603.18  476.598  101.449   1.6577  102.583   2.3230 -1.134575 2.853823 
1 1 1    7   10   16 o   73.418   1.0863  5394.52  150.426  5363.24  184.058  5457.43  261.046   73.143   1.2582   73.693   1.7712 -0.5497971 2.172585 
1 1 1    7   10   17 o   67.515   1.0230  4583.28  130.041  4549.38  225.396  4600.19  159.211   67.286   1.6749   67.744   1.1751 -0.4576721 2.046006 
1 1 1    7   10   18 o   46.090   0.7956  2137.03   68.983  2104.77  119.534  2153.14   84.468   45.811   1.3047   46.369   0.9108 -0.5581551 1.591146 
1 1 1    7   10   19 o   25.148   0.7423  633.087   37.337   0.0000   0.0000  633.087   37.337  ?   ?    25.148   0.7423      ?      ? 
1 1 1    7   10   20 f   59.260   0.9403  3556.79  104.610  3432.29  181.023  3619.22  128.180   58.434   1.5489   60.086   1.0666 -1.651810 1.880673 
1 1 1    7   10   21 o   55.829   0.9344  3232.00   96.669  2845.08  167.003  3426.97  118.549   53.187   1.5700   58.471   1.0138 -5.283287 1.868808 
1 1 1    7   10   22 o   10.823   1.0040  118.553   21.572  104.460   30.988  131.805   30.048   10.190   1.5204   11.455   1.3115 -1.265012 2.007953 
1 1 1    7   10   23 o   31.044   0.6653  954.304   39.068  930.520   47.723  1002.63   68.023   30.477   0.7829   31.611   1.0759 -1.133818 1.330653 
1 1 1    7   10   24 o   5.3998   1.0005   34.021   12.948   49.006   15.105  -7.4805   25.138   6.9847   1.0813   3.8149   1.6836 3.169805 2.000961 
1 1 1    7   10   25 o   40.164   0.6938  1616.43   55.734  1616.43   55.734   0.0000   0.0000   40.164   0.6938  ?   ?       ?      ? 
1 1 1    7   10   26 o   15.998   0.5944  246.224   17.299  232.489   20.314  282.456   32.994   15.230   0.6669   16.765   0.9840 -1.534811 1.188707 
1 1 1    7   10   27 o   26.075   0.5939  646.892   27.016  612.536   30.950  756.851   55.370   24.721   0.6260   27.429   1.0093 -2.707691 1.187703 
1 1 1    7   10   28 o   32.269   0.6381  1028.43   35.575  1010.69   40.868  1083.91   72.275   31.747   0.6436   32.790   1.1021 -1.042658 1.276267 
1 1 1    7   10   29 o   11.676   0.7201  135.251   14.588  133.262   16.806  141.331   29.380   11.524   0.7292   11.828   1.2420 -0.3045731 1.440191 
1 1 1    7   10   30 o   27.809   0.6748  786.821   35.004  801.665   42.663  756.246   61.228   28.251   0.7551   27.366   1.1187 0.8844147 1.349658 
1 1 1    7   10   31 o   12.423   0.7279  148.688   17.308  133.437   21.149  179.619   30.119   11.512   0.9186   13.333   1.1295 -1.821192 1.455827 
1 1 1    7   10   32 o   20.039   0.6514  400.579   24.558  393.031   29.887  416.269   43.091   19.775   0.7557   20.302   1.0613 -0.5267258 1.302796 
1 1 1    7   10   33 o   10.071   0.9498  110.376   16.616  119.459   20.071   90.587   29.625   10.883   0.9221   9.2592   1.6607 1.623542 1.899584 
1 1 1    7   10   34 o   12.371   0.7733  155.363   18.059  156.045   22.183  154.023   31.097   12.438   0.8917   12.304   1.2637 0.1339197 1.546652 
1 1 1    7   10   35 o   6.0145   1.0328   38.050   12.698   54.051   18.441   23.621   17.512   7.1712   1.3349   4.8577   1.5763 2.313436 2.065561 
1 1 1    7   10   36 o   25.588   0.6742  660.416   32.288  665.602   56.785  657.939   39.250   25.614   1.1085   25.562   0.7678 0.5267525E-01 1.348381 
1 1 1    7   10   37 o   16.628   0.7161  285.904   22.107  264.320   38.551  296.479   26.985   16.106   1.1968   17.149   0.7868 -1.042267 1.432225 
1 1 1    7   10   38 o   15.430   0.7104  241.553   20.670  241.464   35.739  241.597   25.338   15.391   1.1611   15.469   0.8190 -0.7822609E-01 1.420835 
1 1 1    7   10   39 o   4.7326   1.1844   20.884   14.620   3.4938   25.559   29.341   17.824   4.1936   1.7721   5.2716   1.5719 -1.078055 2.368824 
1 1 1    7   10   40 o   5.1266   1.1896   27.351   14.927   8.4876   25.612   37.053   18.368   4.3955   1.8089   5.8577   1.5455 -1.462214 2.379215 
1 1 1    7   10   41 o   11.180   0.8901  134.893   18.145  145.033   22.133  114.113   31.686   11.933   0.9274   10.427   1.5195 1.506560 1.780129 
1 1 1    7   10   42 o   9.0457   1.0818   96.362   16.936  110.922   20.699   66.873   29.458   10.404   0.9948   7.6878   1.9212 2.715854 2.163519 
1 1 1    7   10   43 o   7.9590   1.0293   59.875   15.278   39.472   18.444  104.494   27.275   5.9677   1.5362   9.9503   1.3705 -3.982609 2.058696 
1 1 1    7   10   44 o   7.3112   1.1264   62.206   15.502   68.968   19.002   48.750   26.806   8.1224   1.1697   6.4999   1.9253 1.622516 2.252801 
1 1 1    7   10   45 o   17.707   0.6743  318.599   22.709  305.827   27.851  343.936   39.227   17.272   0.8062   18.141   1.0812 -0.8681297 1.348698 
1 1 1    7   10   46 o   5.2221   1.0914   31.251   12.305   26.483   17.901   35.522   16.943   4.8706   1.5943   5.5736   1.4908 -0.7030015 2.182776 
1 1 1    7   10   47 f   8.0692   0.8880   73.433   13.317   48.416   18.746   98.919   18.921   6.4555   1.4831   9.6830   0.9770 -3.227508 1.776016 
1 1 1    7   10   48 o   7.1468   0.9081   57.548   12.584   67.690   17.955   47.755   17.643   7.8943   1.1372   6.3993   1.4160 1.495045 1.816115 
1 1 1    7   10   49 o   4.4657   1.0752   23.236   11.625   18.380   16.244   28.334   16.643   4.0992   1.5076   4.8323   1.5334 -0.7330446 2.150434 
1 1 1    7   11    0 o   31.733   0.5184  1009.11   32.886  978.344   46.662  1039.47   46.355   31.251   0.7466   32.215   0.7195 -0.9634743 1.036824 
1 1 1    7   11    1 o   27.264   0.4910  744.393   26.770  745.059   37.957  743.734   37.761   27.276   0.6958   27.252   0.6928 0.2410889E-01 0.9819180 
1 1 1    7   11    2 o   52.672   0.6923  2782.06   72.925  2762.81  103.340  2801.16  102.924   52.489   0.9844   52.854   0.9737 -0.3646736 1.384582 
1 1 1    7   11    3 o   75.082   0.8986  5661.89  134.934  5604.65  191.014  5718.90  190.639   74.701   1.2785   75.463   1.2631 -0.7614594 1.797256 
1 1 1    7   11    4 o   89.615   1.0425  8073.45  186.848  8142.29  264.573  8004.95  263.913   89.998   1.4699   89.233   1.4788 0.7650604 2.085043 
1 1 1    7   11    5 o   61.985   0.7780  3853.55   96.423  3750.88  136.637  3955.41  136.090   61.160   1.1170   62.810   1.0833 -1.650501 1.556089 
1 1 1    7   11    6 o   69.851   0.8521  4893.30  119.041  4945.06  168.599  4841.84  168.100   70.220   1.2005   69.482   1.2097 0.7382355 1.704267 
1 1 1    7   11    7 o   31.675   0.5372  1005.49   33.986  947.047   48.176  1063.38   47.951   30.757   0.7832   32.593   0.7356 -1.836536 1.074462 
1 1 1    7   11    8 o   26.229   0.5069  689.009   26.572  657.486   37.609  720.426   37.547   25.629   0.7337   26.829   0.6997 -1.199842 1.013891 
1 1 1    7   11    9 o   11.800   0.4918  139.365   11.603  143.741   16.458  135.042   16.360   11.984   0.6866   11.616   0.7042 0.3685312 0.9835432 
1 1 1    7   11   10 o   80.757   0.9574  6540.36  154.632  6579.84  218.733  6500.92  218.633   81.001   1.3502   80.513   1.3578 0.4885254 1.914808 
1 1 1    7   11   11 o   40.821   0.6012  1668.14   49.081  1683.24   69.476  1653.10   69.346   41.006   0.8471   40.637   0.8532 0.3690758 1.202361 
1 1 1    7   11   12 o   32.379   0.5443  1049.65   35.234  1011.02   49.800  1088.37   49.858   31.782   0.7835   32.977   0.7560 -1.194366 1.088699 
1 1 1    7   11   13 o   12.632   0.5128  160.214   12.892  178.225   18.221  142.161   18.242   13.346   0.6827   11.918   0.7653 1.427536 1.025542 
1 1 1    7   11   14 f   42.487   0.7639  1819.92   60.871  1842.64   74.407  1773.94  105.846   42.903   0.8671   42.071   1.2579 0.8319359 1.527864 
1 1 1    7   11   15 o   22.769   0.6033  508.447   26.084  486.829   31.873  552.285   45.388   22.055   0.7226   23.483   0.9664 -1.428322 1.206648 
1 1 1    7   11   16 o   96.102   1.3638  9287.61  246.971  9273.33  302.260  9316.30  428.382   96.093   1.5727   96.110   2.2286 -0.1686096E-01 2.727664 
1 1 1    7   11   17 o   34.069   0.6806  1157.19   43.809  1179.03   75.912  1146.29   53.643   34.301   1.1066   33.838   0.7926 0.4621086 1.361164 
1 1 1    7   11   18 o   55.761   0.8839  3097.43   93.181  3181.40  161.534  3055.55  114.073   56.299   1.4346   55.223   1.0328 1.075096 1.767731 
1 1 1    7   11   19 o   39.834   0.8584  1589.24   68.388   0.0000   0.0000  1589.24   68.388  ?   ?    39.834   0.8584      ?      ? 
1 1 1    7   11   20 o   40.702   0.7481  1668.26   57.368  1638.46   99.043  1683.31   70.376   40.409   1.2255   40.994   0.8584 -0.5846748 1.496206 
1 1 1    7   11   21 o   16.072   0.6403  258.453   19.641  260.142   33.217  257.545   24.355   16.107   1.0311   16.036   0.7594 0.7070732E-01 1.280575 
1 1 1    7   11   22 o   52.626   0.8584  2761.74   85.294  2837.59  148.243  2724.21  104.284   53.129   1.3951   52.123   1.0004 1.005741 1.716709 
1 1 1    7   11   23 o   13.808   0.6968  180.923   18.099  162.937   21.698  222.061   32.816   12.748   0.8510   14.869   1.1035 -2.120818 1.393563 
1 1 1    7   11   24 o   21.593   0.6058  466.935   26.160  466.935   26.160   0.0000   0.0000   21.593   0.6058  ?   ?       ?      ? 
1 1 1    7   11   25 o   7.6956   0.9632   59.482   14.824   59.482   14.824   0.0000   0.0000   7.6956   0.9632  ?   ?       ?      ? 
1 1 1    7   11   26 o   10.777   0.7311  113.880   15.557   95.378   20.260  140.463   24.284   9.7365   1.0404   11.817   1.0275 -2.080097 1.462289 
1 1 1    7   11   27 o   21.751   0.6242  466.738   25.935  447.299   31.924  504.475   44.480   21.111   0.7561   22.390   0.9933 -1.279295 1.248313 
1 1 1    7   11   28 o   33.759   0.7027  1148.98   44.318  1152.36   53.862  1141.91   77.982   33.875   0.7950   33.642   1.1590 0.2329712 1.405437 
1 1 1    7   11   29 o   12.081   0.8556  146.719   20.674  146.719   20.674   0.0000   0.0000   12.081   0.8556  ?   ?       ?      ? 
1 1 1    7   11   30 o   37.086   0.7143  1371.57   49.830  1342.10   60.600  1433.07   87.559   36.529   0.8295   37.642   1.1630 -1.113075 1.428533 
1 1 1    7   11   31 o   9.8311   0.8351   92.962   15.879   80.335   19.640  116.793   26.982   8.9210   1.1008   10.741   1.2560 -1.820274 1.670128 
1 1 1    7   11   32 o   10.638   0.7302  106.618   13.647   98.991   15.644  130.914   27.920   9.9187   0.7886   11.356   1.2292 -1.437714 1.460451 
1 1 1    7   11   33 o   20.682   0.6214  424.359   21.965  418.148   25.124  444.505   45.250   20.408   0.6155   20.955   1.0797 -0.5472069 1.242829 
1 1 1    7   11   34 o   10.701   0.8775  121.354   17.030  129.317   20.602  104.174   30.261   11.320   0.9100   10.082   1.5007 1.238111 1.755054 
1 1 1    7   11   35 o   19.537   0.6869  395.256   24.951  359.153   43.197  413.331   30.564   18.809   1.1483   20.264   0.7541 -1.455208 1.373811 
1 1 1    7   11   36 o   7.8576   1.0769   64.960   15.498   63.860   27.317   65.482   18.820   7.6912   1.8066   8.0240   1.1727 -0.3328638 2.153856 
1 1 1    7   11   37 o   11.394   0.8326  126.711   17.759  147.961   32.218  117.436   21.285   12.021   1.3401   10.767   0.9884 1.253852 1.665196 
1 1 1    7   11   38 o   25.484   0.6531  653.019   31.637  673.764   54.246  642.326   38.946   25.739   1.0538   25.229   0.7719 0.5094776 1.306225 
1 1 1    7   11   39 o   7.8010   1.1266   72.727   16.312   41.381   27.721   89.328   20.174   6.2407   1.9789   9.3613   1.0775 -3.120641 2.253239 
1 1 1    7   11   40 o   24.249   0.6694  604.894   30.630  576.216   52.191  619.963   37.831   23.736   1.0994   24.763   0.7639 -1.027637 1.338730 
1 1 1    7   11   41 o   8.8572   1.0573   88.067   16.608   95.943   20.302   72.133   28.876   9.6719   1.0496   8.0425   1.8356 1.629420 2.114507 
1 1 1    7   11   42 o   11.611   0.8085  134.357   17.886  123.681   21.816  156.246   31.239   10.980   0.9934   12.242   1.2759 -1.261363 1.617052 
1 1 1    7   11   43 o   4.5720   1.1314   20.500   14.027   31.450   17.037  -2.5399   24.713   5.3388   1.5217   3.8051   1.6748 1.533700 2.262815 
1 1 1    7   11   44 o   5.3394   1.2304   30.225   14.447   27.493   17.693   35.691   25.024   5.0142   1.5800   5.6645   1.8865 -0.6502929 2.460772 
1 1 1    7   11   45 o   3.5807   1.0378  -5.4999   12.848 -22.0914   16.121   23.390   21.273   2.3816   1.1465   4.7798   1.7302 -2.398115 2.075596 
1 1 1    7   11   46 o   8.3596   0.9826   78.065   15.216   78.763   18.965   76.804   25.489   8.6034   1.1022   8.1159   1.6270 0.4874706 1.965158 
1 1 1    7   11   47 o   10.014   0.7256  107.373   14.278  130.229   20.307   85.032   20.077   11.139   0.9115   8.8896   1.1293 2.249697 1.451251 
1 1 1    7   11   48 o   5.3282   1.0604   34.101   11.774   32.841   16.373   35.451   16.942   5.2314   1.4919   5.4250   1.5074 -0.1935525 2.120872 
1 1 1    7   11   49 o   5.5687   1.0638   38.150   12.190   43.461   17.517   33.162   16.975   5.9652   1.4762   5.1722   1.5322 0.7929878 2.127640 
1 1 1    7   12    0 o   68.907   0.8355  4763.07  115.132  4710.10  163.030  4815.77  162.613   68.524   1.1896   69.291   1.1734 -0.7672958 1.670929 
1 1 1    7   12    1 o   30.086   0.5071  906.159   30.511  920.223   43.276  892.259   43.024   30.319   0.7137   29.854   0.7206 0.4645271 1.014174 
1 1 1    7   12    2 o   9.7208   0.4766   94.980   9.2210   84.975   13.135  104.702   12.948   9.2134   0.7128   10.228   0.6330 -1.014798 0.9532775 
1 1 1    7   12    3 o   68.038   0.8295  4641.70  112.873  4628.30  159.904  4655.00  159.350   67.940   1.1768   68.137   1.1693 -0.1968765 1.658986 
1 1 1    7   12    4 o   14.300   0.4662  204.837   13.321  195.495   18.918  214.022   18.759   13.976   0.6768   14.624   0.6414 -0.6478815 0.9324405 
1 1 1    7   12    5 o   26.574   0.5013  707.378   26.623  678.867   37.835  735.336   37.467   26.043   0.7264   27.106   0.6911 -1.062729 1.002665 
1 1 1    7   12    6 o   67.593   0.8297  4579.67  112.156  4639.15  158.904  4520.63  158.322   68.031   1.1679   67.155   1.1788 0.8761520 1.659371 
1 1 1    7   12    7 o   62.679   0.7853  3936.77   98.443  3930.84  139.528  3942.65  138.913   62.631   1.1139   62.726   1.1073 -0.9476471E-01 1.570622 
1 1 1    7   12    8 o   30.644   0.5291  939.871   32.426  940.720   46.052  939.035   45.664   30.658   0.7511   30.630   0.7454 0.2726173E-01 1.058174 
1 1 1    7   12    9 o   41.202   0.6038  1699.46   49.751  1719.67   70.477  1679.39   70.241   41.447   0.8502   40.958   0.8575 0.4886398 1.207526 
1 1 1    7   12   10 o   12.464   0.4982  155.614   12.399  166.248   17.552  145.021   17.517   12.889   0.6809   12.038   0.7276 0.8515415 0.9964683 
1 1 1    7   12   11 o   74.968   0.9019  5633.58  135.229  5620.23  191.308  5646.91  191.176   74.879   1.2775   75.057   1.2735 -0.1780930 1.803835 
1 1 1    7   12   12 o   30.444   0.5327  927.580   32.437  921.156   45.872  934.003   45.873   30.338   0.7560   30.549   0.7508 -0.2110043 1.065489 
1 1 1    7   12   13 o   19.228   0.4929  370.124   18.948  379.864   26.691  360.228   26.904   19.484   0.6850   18.973   0.7090 0.5107136 0.9858354 
1 1 1    7   12   14 o   58.712   0.9315  3476.76  102.657  3515.76  125.553  3398.09  178.309   59.240   1.0597   58.183   1.5323 1.056999 1.863033 
1 1 1    7   12   15 o   10.860   0.6634  117.584   13.706  116.397   16.903  119.864   23.419   10.783   0.7838   10.937   1.0706 -0.1543961 1.326840 
1 1 1    7   12   16 o   45.032   0.7722  2008.93   65.764  1962.76   80.356  2102.59  114.441   44.272   0.9075   45.792   1.2496 -1.520679 1.544359 
1 1 1    7   12   17 o   30.662   0.6758  958.602   38.700  893.646   67.026  991.085   47.399   29.860   1.1224   31.465   0.7532 -1.605568 1.351660 
1 1 1    7   12   18 o   28.804   0.6460  825.837   35.178  847.256   60.986  815.157   43.064   29.074   1.0488   28.534   0.7546 0.5399647 1.292077 
1 1 1    7   12   19 o   31.780   0.7836  1011.35   49.808   0.0000   0.0000  1011.35   49.808  ?   ?    31.780   0.7836      ?      ? 
1 1 1    7   12   20 o   46.056   0.8038  2145.53   69.549  2076.39  120.287  2180.26   85.243   45.468   1.3228   46.644   0.9138 -1.176769 1.607697 
1 1 1    7   12   21 o   19.789   0.6184  379.568   23.485  437.162   40.339  350.039   28.885   20.883   0.9658   18.695   0.7725 2.188133 1.236795 
1 1 1    7   12   22 o   51.336   0.8435  2631.64   81.788  2699.04  141.978  2598.17  100.058   51.785   1.3709   50.887   0.9831 0.8971748 1.686947 
1 1 1    7   12   23 o   14.290   0.8406  204.794   24.025  204.794   24.025   0.0000   0.0000   14.290   0.8406  ?   ?       ?      ? 
1 1 1    7   12   24 o   24.985   0.7460  625.828   37.275  625.828   37.275   0.0000   0.0000   24.985   0.7460  ?   ?       ?      ? 
1 1 1    7   12   25 o   4.6089   1.5575   20.062   17.055   20.062   17.055   0.0000   0.0000   4.6089   1.5575  ?   ?       ?      ? 
1 1 1    7   12   26 o   27.644   0.6632  777.842   34.428  797.147   42.289  739.900   59.287   28.185   0.7502   27.102   1.0938 1.083160 1.326326 
1 1 1    7   12   27 o   17.673   0.6640  324.229   22.125  348.233   27.688  281.823   36.800   18.626   0.7432   16.719   1.1005 1.906885 1.327991 
1 1 1    7   12   28 o   9.5221   0.8005   91.062   15.245   91.062   15.245   0.0000   0.0000   9.5221   0.8005  ?   ?       ?      ? 
1 1 1    7   12   29 o   48.186   0.7809  2350.08   64.438  2355.29   74.087  2333.89  130.585   48.417   0.7651   47.954   1.3616 0.4635086 1.561800 
1 1 1    7   12   30 f   33.806   0.6478  1146.67   43.802  1146.67   43.802   0.0000   0.0000   33.806   0.6478  ?   ?       ?      ? 
1 1 1    7   12   31 o   20.733   0.6410  449.099   22.316  463.750   25.641  403.334   45.317   21.500   0.5963   19.967   1.1348 1.533430 1.281935 
1 1 1    7   12   32 o   4.8500   1.1220   22.628   11.466   22.390   13.285   23.325   22.702   4.6415   1.3500   5.0586   1.7925 -0.4171143 2.243957 
1 1 1    7   12   33 o   5.0285   1.1338   23.251   11.740   19.962   13.718   32.253   22.694   4.4374   1.3901   5.6196   1.7914 -1.182189 2.267503 
1 1 1    7   12   34 f   14.270   0.7199  201.231   19.388  192.124   23.537  220.458   34.199   13.804   0.8525   14.736   1.1603 -0.9319744 1.439838 
1 1 1    7   12   35 o   13.976   0.7498  202.234   19.461  185.844   33.862  210.319   23.781   13.508   1.2534   14.445   0.8232 -0.9367723 1.499524 
1 1 1    7   12   36 o   11.266   0.8734  134.048   17.691  118.534   32.162  140.779   21.184   10.730   1.4987   11.803   0.8974 -1.072722 1.746863 
1 1 1    7   12   37 o   6.6391   1.1568   52.313   15.792   23.031   28.525   65.253   18.963   5.2794   1.9870   7.9988   1.1853 -2.719398 2.313664 
1 1 1    7   12   38 o   12.526   0.7678  154.456   18.495  179.247   31.632  141.579   22.798   13.240   1.1946   11.812   0.9650 1.427857 1.535673 
1 1 1    7   12   39 o   13.549   0.7811  194.590   19.639  166.906   33.463  209.134   24.255   12.727   1.3147   14.372   0.8439 -1.644711 1.562184 
1 1 1    7   12   40 o   13.787   0.6218  194.561   16.941  160.415   23.946  228.778   23.971   12.547   0.9542   15.026   0.7976 -2.479055 1.243683 
1 1 1    7   12   41 o   13.738   0.6170  192.350   16.936  202.613   24.001  182.173   23.901   14.109   0.8505   13.366   0.8941 0.7428560 1.234018 
1 1 1    7   12   42 o   12.319   0.8108  155.693   18.568  152.768   22.385  162.143   33.241   12.216   0.9162   12.423   1.3379 -0.2072973 1.621534 
1 1 1    7   12   43 o   6.3669   1.1708   47.703   14.966   54.027   18.482   35.658   25.506   7.0397   1.3620   5.6941   1.9048 1.345582 2.341616 
1 1 1    7   12   44 o   4.3735   1.1513   14.909   13.166   7.8314   16.291   28.237   22.356   3.6090   1.4585   5.1380   1.7818 -1.528948 2.302646 
1 1 1    7   12   45 o   9.1053   0.8839   82.768   15.527   66.320   19.148  114.355   26.535   7.8894   1.2135   10.321   1.2854 -2.431733 1.767776 
1 1 1    7   12   46 f   11.539   0.8280  147.996   17.717  158.096   21.922  128.977   30.085   12.300   0.8912   10.778   1.3957 1.522375 1.655954 
1 1 1    7   12   47 o   3.6817   1.4610   11.028   16.043   11.028   16.043   0.0000   0.0000   3.6817   1.4610  ?   ?       ?      ? 
1 1 1    7   12   48 o   13.586   0.8465  194.643   23.000  194.643   23.000   0.0000   0.0000   13.586   0.8465  ?   ?       ?      ? 
1 1 1    7   12   49 o   3.2789   1.3742   6.6402   15.165   6.6402   15.165   0.0000   0.0000   3.2789   1.3742  ?   ?       ?      ? 
1 1 1    7   13    0 o   32.289   0.5202  1044.09   33.578  1016.87   47.776  1070.66   47.203   31.873   0.7495   32.706   0.7216 -0.8333473 1.040412 
1 1 1    7   13    1 o   29.291   0.5013  858.614   29.361  883.023   41.747  834.724   41.301   29.703   0.7027   28.879   0.7151 0.8242035 1.002586 
1 1 1    7   13    2 o   43.411   0.6104  1887.47   52.983  1851.86   75.312  1922.35   74.552   43.005   0.8756   43.817   0.8507 -0.8124542 1.220832 
1 1 1    7   13    3 o   66.859   0.8185  4481.00  109.411  4641.22  155.162  4322.55  154.302   68.051   1.1400   65.668   1.1749 2.382301 1.637070 
1 1 1    7   13    4 o   46.952   0.6424  2207.70   60.318  2185.68   85.571  2229.45   85.038   46.718   0.9158   47.185   0.9011 -0.4664803 1.284801 
1 1 1    7   13    5 o   51.913   0.6863  2699.45   71.240  2666.22  101.202  2732.08  100.301   51.595   0.9807   52.230   0.9602 -0.6350555 1.372502 
1 1 1    7   13    6 o   51.427   0.6841  2648.39   70.361  2662.82   99.925  2634.20   99.091   51.565   0.9689   51.288   0.9660 0.2777138 1.368214 
1 1 1    7   13    7 o   7.3506   0.5772   53.948   8.4575   48.083   11.669   60.438   12.276   6.9306   0.8418   7.7706   0.7899 -0.8400345 1.154379 
1 1 1    7   13    8 o   51.987   0.6899  2706.45   71.726  2709.62  101.789  2703.32  101.086   52.018   0.9784   51.957   0.9728 0.6011200E-01 1.379707 
1 1 1    7   13    9 o   56.067   0.7262  3148.47   81.424  3133.74  115.486  3163.04  114.819   55.936   1.0323   56.198   1.0216 -0.2617760 1.452324 
1 1 1    7   13   10 o   4.0693   0.8384   16.900   7.2936   14.204   10.502   19.412   10.137   3.8120   1.2190   4.3266   1.1513 -0.5145800 1.676727 
1 1 1    7   13   11 o   24.246   0.5020  588.464   24.325  614.257   34.461  562.850   34.341   24.776   0.6955   23.716   0.7240 1.060062 1.003916 
1 1 1    7   13   12 o   47.957   0.6587  2303.39   63.160  2241.27   89.344  2365.44   89.300   47.310   0.9442   48.605   0.9186 -1.294632 1.317372 
1 1 1    7   13   13 o   29.877   0.6539  894.276   36.756  895.023   44.929  892.764   63.911   29.903   0.7513   29.851   1.0705 0.5219460E-01 1.307809 
1 1 1    7   13   14 f   66.151   1.0126  4408.23  125.911  4440.71  154.055  4342.87  218.524   66.561   1.1572   65.742   1.6620 0.8189697 2.025198 
1 1 1    7   13   15 o   35.518   0.7145  1285.32   47.408  1326.93   58.054  1202.02   82.138   36.407   0.7973   34.628   1.1860 1.778812 1.429077 
1 1 1    7   13   16 o   10.761   0.8486  115.594   18.190  121.734   27.215  110.637   24.456   11.018   1.2351   10.505   1.1640 0.5125065 1.697130 
1 1 1    7   13   17 o   23.205   0.6295  532.562   27.330  558.612   48.606  520.518   33.048   23.608   1.0294   22.802   0.7247 0.8061333 1.258929 
1 1 1    7   13   18 o   26.889   0.7485  723.924   40.255   0.0000   0.0000  723.924   40.255  ?   ?    26.889   0.7485      ?      ? 
1 1 1    7   13   19 o   35.778   0.8143  1282.22   58.268   0.0000   0.0000  1282.22   58.268  ?   ?    35.778   0.8143      ?      ? 
1 1 1    7   13   20 o   50.514   0.8614  2614.22   81.167  2411.77  140.435  2715.76   99.461   48.978   1.4337   52.051   0.9554 -3.072750 1.722846 
1 1 1    7   13   21 o   19.528   0.7491  380.521   29.143  431.047   42.937  337.361   39.683   20.725   1.0359   18.331   1.0824 2.393002 1.498207 
1 1 1    7   13   22 o   49.429   0.8488  2495.73   78.190  2568.06   95.477  2348.45  136.246   50.587   0.9437   48.272   1.4112 2.315624 1.697687 
1 1 1    7   13   23 o   25.505   0.7509  652.109   38.303  652.109   38.303   0.0000   0.0000   25.505   0.7509  ?   ?       ?      ? 
1 1 1    7   13   24 o   22.917   0.7462  526.704   34.199  526.704   34.199   0.0000   0.0000   22.917   0.7462  ?   ?       ?      ? 
1 1 1    7   13   25 o   17.100   0.6339  293.109   21.678  293.109   21.678   0.0000   0.0000   17.100   0.6339  ?   ?       ?      ? 
1 1 1    7   13   26 o   22.002   0.6256  507.177   23.426  527.681   27.130  447.093   46.441   22.945   0.5912   21.059   1.1026 1.885206 1.251125 
1 1 1    7   13   27 o   8.3396   0.8712   76.039   12.564   83.315   15.184   60.242   22.374   9.1069   0.8336   7.5722   1.5300 1.534724 1.742395 
1 1 1    7   13   28 o   37.861   0.6606  1389.63   43.472  1338.24   49.877  1552.06   88.675   36.517   0.6829   39.206   1.1309 -2.688549 1.321106 
1 1 1    7   13   29 o   4.8666   1.0276   26.719   11.428   34.842   13.112   1.0495   23.310   5.7673   1.1766   3.9660   1.6850 1.801307 2.055173 
1 1 1    7   13   30 f   24.895   0.6145  615.461   26.151  608.095   29.931  639.228   53.762   24.623   0.6078   25.167   1.0681 -0.5440388 1.228929 
1 1 1    7   13   31 o   18.385   0.6192  333.159   19.464  326.431   22.238  355.199   40.247   18.033   0.6166   18.738   1.0740 -0.7051506 1.238365 
1 1 1    7   13   32 o   22.943   0.5914  506.730   23.615  484.117   27.069  578.751   48.309   21.958   0.6164   23.928   1.0095 -1.969490 1.182778 
1 1 1    7   13   33 o   31.401   0.6357  973.697   34.474  953.531   39.575  1037.16   70.204   30.809   0.6423   31.992   1.0972 -1.183268 1.271356 
1 1 1    7   13   34 f   29.241   0.6883  872.323   37.548  887.152   45.762  841.771   65.685   29.683   0.7708   28.798   1.1405 0.8856468 1.376521 
1 1 1    7   13   35 o   8.8845   1.0059   80.821   15.913   85.510   29.345   78.868   18.940   8.9517   1.7012   8.8173   1.0740 0.1344719 2.011894 
1 1 1    7   13   36 o   9.5703   0.9173   88.440   16.379  108.333   30.155   80.115   19.507   10.261   1.4694   8.8793   1.0985 1.381854 1.834595 
1 1 1    7   13   37 o   3.4717   1.4550   2.7286   17.000   0.0000   0.0000   2.7286   17.000  ?   ?    3.4717   1.4550      ?      ? 
1 1 1    7   13   38 o   8.7215   1.0756   88.541   16.294   60.431   28.493  102.201   19.863   7.4148   1.9097   10.028   0.9904 -2.613334 2.151248 
1 1 1    7   13   39 o   11.040   0.8305  124.065   17.334  128.052   30.022  122.071   21.231   11.128   1.3489   10.953   0.9692 0.1753578 1.661023 
1 1 1    7   13   40 o   13.238   0.6316  178.885   16.683  168.196   23.904  189.035   23.293   12.842   0.9307   13.635   0.8542 -0.7933187 1.263277 
1 1 1    7   13   41 o   17.117   0.5715  298.293   19.539  283.507   27.797  312.732   27.470   16.688   0.8328   17.546   0.7828 -0.8571110 1.142984 
1 1 1    7   13   42 o   5.1831   1.1519   30.245   14.844   42.815   17.997   3.4925   26.254   6.2247   1.4692   4.1415   1.7746 2.083185 2.303841 
1 1 1    7   13   43 o   6.4436   1.0863   52.391   15.064   70.362   18.486   16.864   25.991   8.2116   1.1256   4.6756   1.8583 3.535944 2.172637 
1 1 1    7   13   44 o   13.148   0.8853  178.293   23.278  178.293   23.278   0.0000   0.0000   13.148   0.8853  ?   ?       ?      ? 
1 1 1    7   13   45 o   4.8867   1.5755   26.992   17.516   26.992   17.516   0.0000   0.0000   4.8867   1.5755  ?   ?       ?      ? 
1 1 1    7   13   46 o   5.9686   1.4231   41.167   16.749   41.167   16.749   0.0000   0.0000   5.9686   1.4231  ?   ?       ?      ? 
1 1 1    7   13   47 o   13.291   0.8453  185.370   22.469  185.370   22.469   0.0000   0.0000   13.291   0.8453  ?   ?       ?      ? 
1 1 1    7   13   48 o   8.2538   0.9863   72.045   15.140   45.025   18.749  122.681   25.666   6.0462   1.5448   10.461   1.2267 -4.415189 1.972625 
1 1 1    7   14    0 o   25.979   0.4779  675.429   24.824  673.839   35.477  676.955   34.747   25.949   0.6836   26.009   0.6680 -0.6036568E-01 0.9557738 
1 1 1    7   14    1 f   52.816   0.6863  2794.10   72.444  2922.53  102.817  2667.47  102.091   54.023   0.9516   51.609   0.9891 2.414101 1.372536 
1 1 1    7   14    2 o   25.262   0.4821  638.306   24.352  658.939   34.843  618.603   34.048   25.661   0.6789   24.863   0.6847 0.7979527 0.9642476 
1 1 1    7   14    3 o   28.431   0.5044  808.747   28.650  860.011   40.918  759.440   40.129   29.315   0.6979   27.547   0.7284 1.768257 1.008756 
1 1 1    7   14    4 o   32.051   0.5296  1028.62   33.930  1002.09   48.305  1054.45   47.671   31.642   0.7633   32.459   0.7343 -0.8170414 1.059170 
1 1 1    7   14    5 o   28.629   0.5097  820.287   29.183  818.740   41.598  821.785   40.951   28.603   0.7272   28.656   0.7145 -0.5351257E-01 1.019482 
1 1 1    7   14    6 o   55.183   0.7145  3049.58   78.859  3072.70  112.165  3026.99  110.894   55.390   1.0125   54.977   1.0085 0.4131660 1.429100 
1 1 1    7   14    7 o   49.529   0.6681  2456.21   66.174  2468.32   94.058  2444.35   93.116   49.650   0.9472   49.408   0.9423 0.2412796 1.336104 
1 1 1    7   14    8 o   12.222   0.5041  149.835   12.285  162.866   17.330  136.676   17.416   12.758   0.6792   11.686   0.7451 1.071483 1.008245 
1 1 1    7   14    9 o   56.133   0.7256  3155.41   81.453  3217.60  115.620  3094.14  114.769   56.683   1.0199   55.583   1.0324 1.099140 1.451222 
1 1 1    7   14   10 o   54.143   0.7096  2936.04   76.839  2909.44  108.922  2962.40  108.413   53.898   1.0104   54.388   0.9967 -0.4894524 1.419270 
1 1 1    7   14   11 o   37.542   0.5782  1410.88   43.410  1446.24   61.641  1376.10   61.145   38.009   0.8109   37.075   0.8246 0.9338455 1.156490 
1 1 1    7   14   12 o   30.510   0.5365  931.693   32.734  944.110   46.516  919.510   46.074   30.711   0.7573   30.308   0.7601 0.4028606 1.072969 
1 1 1    7   14   13 o   34.805   0.7067  1233.30   46.015  1271.91   56.407  1156.48   79.559   35.644   0.7912   33.966   1.1711 1.677979 1.413380 
1 1 1    7   14   14 o   28.852   0.7501  834.927   43.230  878.340   60.920  790.893   61.354   29.610   1.0287   28.094   1.0919 1.515848 1.500206 
1 1 1    7   14   15 o   20.330   0.7109  414.115   28.906  414.530   40.783  413.696   40.976   20.340   1.0025   20.319   1.0083 0.2071762E-01 1.421896 
1 1 1    7   14   16 o   57.425   1.0474  3305.44  120.295   0.0000   0.0000  3305.44  120.295  ?   ?    57.425   1.0474      ?      ? 
1 1 1    7   14   17 o   26.701   0.7336  713.801   39.174   0.0000   0.0000  713.801   39.174  ?   ?    26.701   0.7336      ?      ? 
1 1 1    7   14   18 o   30.229   0.7706  915.160   46.587   0.0000   0.0000  915.160   46.587  ?   ?    30.229   0.7706      ?      ? 
1 1 1    7   14   19 o   26.672   0.6486  714.678   32.725  707.749   56.157  718.240   40.268   26.564   1.0570   26.780   0.7518 -0.2155991 1.297105 
1 1 1    7   14   20 o   37.231   0.7383  1430.35   51.079  1281.54   88.254  1505.30   62.637   35.707   1.2358   38.756   0.8081 -3.048580 1.476556 
1 1 1    7   14   21 o   9.6696   0.8009   95.662   15.048  102.271   19.534   86.014   23.602   10.094   0.9675   9.2448   1.2765 0.8495197 1.601744 
1 1 1    7   14   22 o   45.236   0.7999  2078.97   67.596  2118.98   82.498  1997.23  117.913   45.952   0.8977   44.520   1.3243 1.431278 1.599830 
1 1 1    7   14   23 o   38.514   0.6819  1486.83   52.528  1486.83   52.528   0.0000   0.0000   38.514   0.6819  ?   ?       ?      ? 
1 1 1    7   14   24 o   7.0892   0.9782   50.538   13.869   50.538   13.869   0.0000   0.0000   7.0892   0.9782  ?   ?       ?      ? 
1 1 1    7   14   25 o   27.388   0.6139  751.967   33.626  751.967   33.626   0.0000   0.0000   27.388   0.6139  ?   ?       ?      ? 
1 1 1    7   14   26 o   24.730   0.6046  613.044   29.903  613.044   29.903   0.0000   0.0000   24.730   0.6046  ?   ?       ?      ? 
1 1 1    7   14   27 o   17.607   0.6120  318.125   18.721  325.041   21.783  298.581   36.619   18.005   0.6049   17.209   1.0640 0.7962570 1.223909 
1 1 1    7   14   28 o   14.168   0.6424  192.790   15.924  183.589   18.292  221.589   32.361   13.523   0.6763   14.812   1.0924 -1.288129 1.284829 
1 1 1    7   14   29 o   35.649   0.6567  1250.39   40.402  1222.97   46.343  1337.24   82.477   34.911   0.6637   36.387   1.1333 -1.475864 1.313373 
1 1 1    7   14   30 o   6.8839   1.0156   46.311   12.175   43.201   14.011   55.906   24.609   6.5359   1.0718   7.2319   1.7255 -0.6960430 2.031261 
1 1 1    7   14   31 o   14.701   0.6436  207.936   16.338  198.742   18.658  238.173   33.834   14.066   0.6632   15.336   1.1031 -1.270817 1.287112 
1 1 1    7   14   32 o   26.431   0.6365  713.806   28.558  722.153   32.781  687.525   58.165   26.818   0.6112   26.043   1.1167 0.7749062 1.273014 
1 1 1    7   14   33 o   4.0220   1.1076   6.4927   11.470   1.4635   13.188   22.117   23.245   3.0413   1.2784   5.0026   1.8090 -1.961315 2.215137 
1 1 1    7   14   34 o   18.300   0.7900  339.956   28.906  344.560   40.620  335.233   41.145   18.429   1.1021   18.171   1.1322 0.2583542 1.579991 
1 1 1    7   14   35 o   14.863   0.6996  215.076   19.749  251.374   34.801  197.834   23.985   15.728   1.1063   13.997   0.8567 1.730313 1.399291 
1 1 1    7   14   36 o   16.624   0.7242  290.921   22.203  252.039   38.434  310.396   27.200   15.707   1.2235   17.542   0.7753 -1.835404 1.448454 
1 1 1    7   14   37 o   13.521   0.7531  187.296   19.196  182.381   32.961  189.819   23.614   13.344   1.2350   13.697   0.8620 -0.3527308 1.506105 
1 1 1    7   14   38 o   10.914   0.8338  120.605   17.114  126.400   30.066  117.827   20.815   11.063   1.3588   10.766   0.9667 0.2970934 1.667627 
1 1 1    7   14   39 o   5.2943   1.2496   25.702   15.291   41.556   25.602   16.911   19.064   6.1772   1.8932   4.4114   1.6314 1.765762 2.499131 
1 1 1    7   14   40 o   12.437   0.6380  157.774   15.859  157.721   22.040  157.832   22.836   12.439   0.8859   12.435   0.9182 0.4396439E-02 1.275951 
1 1 1    7   14   41 o   6.7830   1.4192   50.194   18.635   50.194   18.635   0.0000   0.0000   6.7830   1.4192  ?   ?       ?      ? 
1 1 1    7   14   42 o   9.9042   1.0008  101.269   19.823  101.269   19.823   0.0000   0.0000   9.9042   1.0008  ?   ?       ?      ? 
1 1 1    7   14   43 o   13.368   0.8685  183.673   23.220  183.673   23.220   0.0000   0.0000   13.368   0.8685  ?   ?       ?      ? 
1 1 1    7   14   44 o   17.226   0.7885  304.797   27.167  304.797   27.167   0.0000   0.0000   17.226   0.7885  ?   ?       ?      ? 
1 1 1    7   14   45 o   8.3214   1.0090   80.205   15.216   85.251   18.834   70.722   25.818   8.9599   1.0510   7.6828   1.7228 1.277095 2.018052 
1 1 1    7   14   46 o   22.181   0.6731  522.561   28.108  529.316   34.602  509.455   48.195   22.601   0.7655   21.761   1.1074 0.8402271 1.346213 
1 1 1    7   14   47 o   4.6658   1.0440   25.045   11.730   37.303   16.510   12.546   16.670   5.5731   1.4627   3.7585   1.4900 1.814585 2.087987 
1 1 1    7   14   48 o   8.2978   0.7799   76.252   12.943   76.852   18.397   75.663   18.212   8.3291   1.1044   8.2665   1.1016 0.6260681E-01 1.559849 
1 1 1    7   15    0 o   47.652   0.6313  2273.22   60.157  2283.50   85.623  2263.20   84.537   47.758   0.8964   47.545   0.8890 0.2123375 1.262510 
1 1 1    7   15    1 f   65.893   1.2150  4395.51  149.746  4461.12  182.738  4261.39  261.276   66.699   1.3699   65.086   2.0072 1.613228 2.430061 
1 1 1    7   15    2 o   35.087   0.5459  1232.19   38.298  1231.32   54.690  1233.03   53.649   35.074   0.7796   35.099   0.7642 -0.2493668E-01 1.091735 
1 1 1    7   15    3 o   75.900   0.9036  5775.67  137.141  5671.28  194.588  5878.70  193.313   75.216   1.2935   76.583   1.2621 -1.367615 1.807247 
1 1 1    7   15    4 o   48.937   0.6562  2397.46   64.221  2436.81   91.370  2359.05   90.285   49.333   0.9260   48.540   0.9300 0.7938080 1.312440 
1 1 1    7   15    5 o   24.712   0.4925  612.358   24.290  576.855   34.725  646.375   33.990   24.009   0.7232   25.416   0.6687 -1.406944 0.9849334 
1 1 1    7   15    6 o   61.526   0.7704  3791.65   94.740  3965.53  134.803  3621.93  133.177   62.922   1.0712   60.131   1.1074 2.791031 1.540702 
1 1 1    7   15    7 o   27.210   0.5101  740.360   27.744  773.971   39.818  708.644   38.680   27.810   0.7159   26.610   0.7268 1.199810 1.020155 
1 1 1    7   15    8 o   39.910   0.5926  1594.22   47.299  1626.69   67.364  1562.63   66.429   40.311   0.8356   39.509   0.8407 0.8019714 1.185282 
1 1 1    7   15    9 o   84.010   0.9875  7080.11  165.926  7124.55  235.166  7036.05  234.146   84.273   1.3953   83.747   1.3979 0.5255432 1.975085 
1 1 1    7   15   10 o   7.1150   0.8195   51.379   10.781   52.200   18.445   50.953   13.287   7.0972   1.3487   7.1328   0.9314 -0.3562212E-01 1.639088 
1 1 1    7   15   11 o   52.384   0.8551  2759.91   84.252  2725.06  146.153  2777.26  103.109   52.112   1.4023   52.656   0.9791 -0.5431175 1.710266 
1 1 1    7   15   12 o   34.919   0.6862  1219.00   45.167  1228.17   78.419  1214.44   55.252   35.007   1.1200   34.830   0.7932 0.1774292 1.372435 
1 1 1    7   15   13 o   37.993   0.8278  1447.27   62.876  1392.48   88.644  1502.74   89.199   37.268   1.1893   38.718   1.1519 -1.450409 1.655696 
1 1 1    7   15   14 o   19.266   0.7073  372.159   27.214  346.306   38.290  398.549   38.685   18.589   1.0299   19.944   0.9698 -1.355410 1.414699 
1 1 1    7   15   15 o   40.645   0.8555  1657.31   69.529  1615.13   98.001  1700.06   98.660   40.123   1.2212   41.167   1.1983 -1.043823 1.710945 
1 1 1    7   15   16 o   49.877   0.8297  2490.61   77.894  2511.42  135.615  2480.36   95.157   50.005   1.3560   49.749   0.9564 0.2559471 1.659330 
1 1 1    7   15   17 o   38.366   0.7438  1504.64   53.023  1397.39   92.591  1556.97   64.679   37.308   1.2409   39.424   0.8203 -2.116337 1.487507 
1 1 1    7   15   18 o   25.147   0.6551  642.135   30.757  610.318   53.571  657.779   37.565   24.665   1.0860   25.629   0.7329 -0.9632874 1.310118 
1 1 1    7   15   19 o   39.353   0.6956  1558.79   47.117  1563.60   54.294  1544.12   94.820   39.510   0.6871   39.196   1.2096 0.3144264 1.391109 
1 1 1    7   15   20 o   25.151   0.6403  639.339   30.194  648.496   36.919  620.842   52.470   25.439   0.7256   24.862   1.0552 0.5771217 1.280646 
1 1 1    7   15   21 o   13.102   0.6532  165.936   16.791  138.674   21.401  209.595   27.083   11.755   0.9103   14.450   0.9371 -2.694935 1.306490 
1 1 1    7   15   22 o   11.270   0.7254  129.739   15.954  138.675   20.861  117.149   24.762   11.752   0.8875   10.787   1.1478 0.9651146 1.450879 
1 1 1    7   15   23 o   27.951   0.7540  783.869   42.153  783.869   42.153   0.0000   0.0000   27.951   0.7540  ?   ?       ?      ? 
1 1 1    7   15   24 o   22.130   0.6012  490.895   26.608  490.895   26.608   0.0000   0.0000   22.130   0.6012  ?   ?       ?      ? 
1 1 1    7   15   25 o   40.309   0.6960  1630.02   56.110  1630.02   56.110   0.0000   0.0000   40.309   0.6960  ?   ?       ?      ? 
1 1 1    7   15   26 o   31.801   0.6364  1014.18   40.476  1014.18   40.476   0.0000   0.0000   31.801   0.6364  ?   ?       ?      ? 
1 1 1    7   15   27 o   15.328   0.6446  250.704   17.069  267.021   20.058  207.866   32.500   16.315   0.6147   14.341   1.1331 1.974086 1.289109 
1 1 1    7   15   28 o   29.785   0.6514  918.778   33.012  943.741   38.087  843.391   66.188   30.675   0.6208   28.895   1.1453 1.780035 1.302785 
1 1 1    7   15   29 o   10.567   0.7562  113.043   13.749  113.221   15.841  112.500   27.681   10.613   0.7463   10.522   1.3154 0.9124470E-01 1.512404 
1 1 1    7   15   30 o   28.528   0.6204  802.978   30.519  786.654   35.006  854.693   62.306   27.991   0.6253   29.065   1.0718 -1.073513 1.240896 
1 1 1    7   15   31 o   25.786   0.6188  662.548   27.294  655.279   31.259  685.871   55.992   25.546   0.6118   26.026   1.0757 -0.4793510 1.237525 
1 1 1    7   15   32 o   31.284   0.6320  962.055   34.064  938.329   39.019  1038.07   69.841   30.562   0.6384   32.006   1.0911 -1.443535 1.264097 
1 1 1    7   15   33 o   9.2876   0.8120   80.844   13.319   74.036   15.281  102.365   27.169   8.5647   0.8921   10.010   1.3570 -1.445790 1.623994 
1 1 1    7   15   34 o   10.542   0.9637  113.710   20.309  116.941   29.273  110.712   28.200   10.685   1.3699   10.399   1.3559 0.2859678 1.927451 
1 1 1    7   15   35 o   12.318   0.7966  156.502   18.492  147.738   31.513  161.104   22.837   12.014   1.3115   12.622   0.9046 -0.6079330 1.593195 
1 1 1    7   15   36 o   15.023   0.7428  231.385   21.178  223.612   35.808  235.567   26.263   14.786   1.2109   15.260   0.8605 -0.4746351 1.485501 
1 1 1    7   15   37 o   16.787   0.8497  285.425   28.350  259.675   37.603  319.333   43.151   15.927   1.1805   17.648   1.2226 -1.720266 1.699479 
1 1 1    7   15   38 o   21.005   1.0769  451.025   45.240  451.025   45.240   0.0000   0.0000   21.005   1.0769  ?   ?       ?      ? 
1 1 1    7   15   39 o   7.3648   1.3469   58.091   19.109   58.091   19.109   0.0000   0.0000   7.3648   1.3469  ?   ?       ?      ? 
1 1 1    7   15   40 o   2.7164   1.2611 -13.0027   16.431 -13.0027   16.431   0.0000   0.0000   2.7164   1.2611  ?   ?       ?      ? 
1 1 1    7   15   41 o   11.389   0.9435  133.301   21.491  133.301   21.491   0.0000   0.0000   11.389   0.9435  ?   ?       ?      ? 
1 1 1    7   15   42 o   3.8799   1.5089   11.575   16.816   11.575   16.816   0.0000   0.0000   3.8799   1.5089  ?   ?       ?      ? 
1 1 1    7   15   43 o   11.260   0.8461  125.706   17.302  114.961   20.224  155.039   33.414   10.528   0.9604   11.992   1.3932 -1.463645 1.692147 
1 1 1    7   15   44 o   9.0235   1.0366   85.207   16.380   77.959   19.081  105.511   31.936   8.5673   1.1136   9.4798   1.7488 -0.9124498 2.073276 
1 1 1    7   15   45 o   5.7519   1.1718   37.204   13.791   29.970   17.098   50.674   23.332   5.0671   1.5461   6.4367   1.7613 -1.369578 2.343591 
1 1 1    7   15   46 o   3.3866   1.0503   1.6648   12.853   1.0466   15.606   2.9686   22.662   3.0940   1.3470   3.6792   1.6119 -0.5851195 2.100666 
1 1 1    7   15   47 o   3.1726   1.0076  -2.5130   12.761  -5.3398   15.938   2.5339   21.297   2.8196   1.2841   3.5256   1.5531 -0.7059677 2.015197 
1 1 1    7   16    0 f   24.805   0.5646  608.224   26.479  638.975   46.145  593.129   32.332   25.263   0.9133   24.347   0.6640 0.9164829 1.129147 
1 1 1    7   16    1 o   79.496   1.1413  6317.45  171.523  6420.33  296.613  6265.77  210.241   79.934   1.8554   79.059   1.3297 0.8756104 2.282611 
1 1 1    7   16    2 o   57.420   0.7248  3301.51   83.233  3344.32  118.438  3259.74  116.992   57.787   1.0248   57.052   1.0253 0.7354813 1.449637 
1 1 1    7   16    3 o   48.042   0.6462  2310.63   62.081  2320.19   88.649  2301.43   86.967   48.139   0.9208   47.945   0.9069 0.1941528 1.292425 
1 1 1    7   16    4 o   19.422   0.4698  376.182   18.176  426.551   26.489  331.368   24.986   20.647   0.6415   18.197   0.6865 2.449652 0.9395841 
1 1 1    7   16    5 o   68.110   1.0105  4612.00  129.718  4777.92  226.767  4531.30  158.149   68.978   1.6438   67.243   1.1760 1.735100 2.021098 
1 1 1    7   16    6 o   13.948   0.6117  200.964   15.663  178.779   27.622  211.478   19.016   13.359   1.0338   14.537   0.6540 -1.178000 1.223354 
1 1 1    7   16    7 o   60.837   0.9324  3688.15  106.797  3782.57  186.614  3642.17  130.232   61.383   1.5201   60.291   1.0800 1.091721 1.864712 
1 1 1    7   16    8 o   35.850   0.6960  1293.37   46.660  1270.52   81.752  1304.41   56.824   35.603   1.1481   36.097   0.7871 -0.4937363 1.391994 
1 1 1    7   16    9 o   49.256   0.8072  2405.16   75.140  2512.05  130.888  2352.62   91.768   50.046   1.3077   48.466   0.9467 1.579857 1.614413 
1 1 1    7   16   10 f   42.481   0.7603  1823.70   60.473  1763.82  105.263  1853.20   73.882   41.941   1.2549   43.022   0.8587 -1.080498 1.520543 
1 1 1    7   16   11 o   73.568   1.0754  5391.81  149.545  5566.82  259.644  5304.93  182.935   74.405   1.7448   72.730   1.2576 1.674896 2.150796 
1 1 1    7   16   12 o   52.678   0.8619  2792.42   85.548  2810.53  104.886  2756.42  147.858   52.961   0.9902   52.395   1.4110 0.5665359 1.723789 
1 1 1    7   16   13 o  105.462   1.4789 11196.33  294.312 11132.61  360.392 11323.89  509.945  105.176   1.7133  105.748   2.4111 -0.5717468 2.957846 
1 1 1    7   16   14 o   8.2570   0.8448   72.996   12.763   83.610   16.372   56.554   20.377   9.1355   0.8961   7.3785   1.4325 1.757030 1.689667 
1 1 1    7   16   15 o   34.596   0.6986  1208.92   45.439  1227.18   55.715  1172.67   78.524   35.004   0.7959   34.188   1.1484 0.8153839 1.397217 
1 1 1    7   16   16 o   32.403   0.6580  1028.30   40.285  1124.56   70.922  982.448   48.948   33.486   1.0590   31.319   0.7814 2.166725 1.316078 
1 1 1    7   16   17 o   48.629   0.8030  2343.95   73.732  2285.93   89.913  2463.09  128.834   47.750   0.9415   49.508   1.3011 -1.758144 1.606039 
1 1 1    7   16   18 o   23.101   0.6418  544.153   27.899  562.905   34.427  508.275   47.620   23.703   0.7262   22.498   1.0583 1.204077 1.283509 
1 1 1    7   16   19 o   14.068   0.6562  214.205   15.765  231.760   18.516  167.952   30.056   15.212   0.6086   12.925   1.1627 2.287816 1.312376 
1 1 1    7   16   20 o   55.990   0.9416  3253.50   97.396  3424.17  118.888  2905.20  169.837   58.381   1.0182   53.600   1.5843 4.781414 1.883291 
1 1 1    7   16   21 o   29.968   0.7140  953.663   39.002  1045.32   47.772  770.433   67.543   32.286   0.7398   27.650   1.2214 4.635847 1.428007 
1 1 1    7   16   22 o   29.609   0.6584  880.349   36.772  878.748   45.047  883.546   63.661   29.593   0.7611   29.624   1.0745 -0.3096390E-01 1.316711 
1 1 1    7   16   23 o   28.084   0.6452  787.924   34.306  777.443   42.069  808.732   59.273   27.831   0.7558   28.338   1.0458 -0.5065975 1.290354 
1 1 1    7   16   24 o   26.705   0.6105  714.893   32.605  714.893   32.605   0.0000   0.0000   26.705   0.6105  ?   ?       ?      ? 
1 1 1    7   16   25 o   14.540   0.6396  212.006   18.598  212.006   18.598   0.0000   0.0000   14.540   0.6396  ?   ?       ?      ? 
1 1 1    7   16   26 o   12.475   0.6805  156.218   16.979  156.218   16.979   0.0000   0.0000   12.475   0.6805  ?   ?       ?      ? 
1 1 1    7   16   27 o   11.657   0.6779  140.290   14.070  144.708   16.641  129.211   26.352   12.007   0.6930   11.307   1.1653 0.6997890 1.355772 
1 1 1    7   16   28 o   4.4809   0.9866   20.923   10.579   29.193   12.953   4.3530   18.335   5.2626   1.2493   3.6992   1.5273 1.563391 1.973208 
1 1 1    7   16   29 o   12.704   0.6700  157.969   14.907  152.975   17.193  173.092   29.921   12.338   0.6968   13.070   1.1447 -0.7319145 1.340044 
1 1 1    7   16   30 o   7.0392   0.9906   50.209   12.138   48.708   14.081   54.552   23.950   6.9407   1.0144   7.1376   1.7018 -0.1968694 1.981130 
1 1 1    7   16   31 o   24.153   0.6077  585.772   29.355  585.772   29.355   0.0000   0.0000   24.153   0.6077  ?   ?       ?      ? 
1 1 1    7   16   32 o   5.3062   1.2948   29.824   13.620   29.824   13.620   0.0000   0.0000   5.3062   1.2948  ?   ?       ?      ? 
1 1 1    7   16   33 o   15.738   0.7286  242.283   21.169  229.338   25.156  273.693   39.185   15.078   0.8342   16.398   1.1948 -1.319266 1.457228 
1 1 1    7   16   34 o   18.657   1.1022  353.708   41.126  353.708   41.126   0.0000   0.0000   18.657   1.1022  ?   ?       ?      ? 
1 1 1    7   16   35 o   5.8132   1.9002   34.839   25.431   34.839   25.431   0.0000   0.0000   5.8132   1.9002  ?   ?       ?      ? 
1 1 1    7   16   36 f   29.535   1.0958  889.402   64.730  889.402   64.730   0.0000   0.0000   29.535   1.0958  ?   ?       ?      ? 
1 1 1    7   16   37 o   12.639   1.2652  164.410   31.983  164.410   31.983   0.0000   0.0000   12.639   1.2652  ?   ?       ?      ? 
1 1 1    7   16   38 o   5.9947   1.9181   38.739   26.000   38.739   26.000   0.0000   0.0000   5.9947   1.9181  ?   ?       ?      ? 
1 1 1    7   16   39 f   16.124   0.6946  265.086   21.402  262.159   26.555  270.511   36.152   16.054   0.8271   16.195   1.1161 -0.1415386 1.389155 
1 1 1    7   16   40 o   13.379   0.6377  183.729   16.997  189.708   23.285  176.909   24.867   13.629   0.8543   13.129   0.9470 0.4991865 1.275375 
1 1 1    7   16   41 o   12.482   0.6627  162.338   16.315  180.754   22.258  140.954   23.985   13.293   0.8372   11.672   1.0274 1.620425 1.325356 
1 1 1    7   16   42 o   8.9932   0.7831   84.915   14.021   89.298   19.291   80.007   20.413   9.2631   1.0413   8.7233   1.1700 0.5397930 1.566267 
1 1 1    7   16   43 o   12.311   0.8244  148.002   18.432  131.991   21.470  192.880   35.946   11.263   0.9531   13.360   1.3453 -2.096767 1.648719 
1 1 1    7   16   44 o   5.8316   1.1723   45.048   15.000   53.879   17.320   18.540   30.005   6.9335   1.2966   4.7298   1.9534 2.203704 2.344593 
1 1 1    7   16   45 o   4.0119   1.1052   14.885   12.670   18.217   15.520   8.2314   21.935   4.1402   1.4805   3.8836   1.6414 0.2566137 2.210443 
1 1 1    7   16   46 o   11.065   0.8291  137.707   16.734  142.687   20.273  127.057   29.647   11.617   0.8725   10.513   1.4100 1.103913 1.658113 
1 1 1    7   16   47 f   8.6191   0.9447   77.157   15.021   52.935   18.246  128.114   26.463   6.6248   1.4198   10.613   1.2467 -3.988617 1.889428 
1 1 1    7   17    0 o   6.9950   0.7433   48.974   10.399   0.0000   0.0000   48.974   10.399  ?   ?    6.9950   0.7433      ?      ? 
1 1 1    7   17    1 o   46.346   0.8899  2150.76   82.482   0.0000   0.0000  2150.76   82.482  ?   ?    46.346   0.8899      ?      ? 
1 1 1    7   17    2 o   13.866   0.6265  192.394   17.374   0.0000   0.0000  192.394   17.374  ?   ?    13.866   0.6265      ?      ? 
1 1 1    7   17    3 o   43.242   0.8510  1872.18   73.595   0.0000   0.0000  1872.18   73.595  ?   ?    43.242   0.8510      ?      ? 
1 1 1    7   17    4 o   61.733   1.0802  3818.73  133.366   0.0000   0.0000  3818.73  133.366  ?   ?    61.733   1.0802      ?      ? 
1 1 1    7   17    5 o   68.990   1.1769  4771.23  162.391   0.0000   0.0000  4771.23  162.391  ?   ?    68.990   1.1769      ?      ? 
1 1 1    7   17    6 o   67.733   1.1677  4598.61  158.178   0.0000   0.0000  4598.61  158.178  ?   ?    67.733   1.1677      ?      ? 
1 1 1    7   17    7 o   4.9989   1.1465   26.050   11.219   0.0000   0.0000   26.050   11.219  ?   ?    4.9989   1.1465      ?      ? 
1 1 1    7   17    8 o   45.358   0.6328  2059.35   57.395  2113.40   82.148  2007.81   80.223   45.939   0.8941   44.777   0.8958 1.162437 1.265654 
1 1 1    7   17    9 o   32.776   0.5473  1074.61   35.809  1167.61   51.442  987.184   49.876   34.152   0.7531   31.401   0.7942 2.751295 1.094511 
1 1 1    7   17   10 o   41.910   0.6104  1758.59   51.156  1806.15   73.032  1712.78   71.679   42.466   0.8599   41.353   0.8667 1.112782 1.220868 
1 1 1    7   17   11 o   9.2294   0.6146   85.890   11.269   77.566   16.336   93.445   15.564   8.7989   0.9283   9.6599   0.8056 -0.8609705 1.229129 
1 1 1    7   17   12 o   7.0075   0.8883   46.932   11.817   38.451   14.577   63.184   20.179   6.0806   1.2407   7.9344   1.2716 -1.853817 1.776592 
1 1 1    7   17   13 o   38.183   0.7161  1458.70   51.728  1452.78   63.509  1470.38   89.159   38.083   0.8338   38.282   1.1645 -0.1991920 1.432239 
1 1 1    7   17   14 o   73.768   1.1087  5519.87  153.479  5606.08  187.925  5347.17  265.966   74.722   1.2575   72.813   1.8264 1.909180 2.217408 
1 1 1    7   17   15 o   58.330   1.0662  3423.15  124.377  3421.17  175.915  3425.12  175.876   58.313   1.5084   58.347   1.5072 -0.3395844E-01 2.132303 
1 1 1    7   17   16 o   34.847   0.6771  1199.80   44.602  1163.98   54.394  1273.30   77.921   34.081   0.7980   35.613   1.0940 -1.531582 1.354112 
1 1 1    7   17   17 o   37.399   0.7084  1395.52   49.981  1378.44   61.076  1430.14   86.968   37.079   0.8236   37.720   1.1528 -0.6415138 1.416776 
1 1 1    7   17   18 o   50.969   0.8088  2637.54   70.711  2662.45   81.490  2561.64  142.262   51.532   0.7907   50.405   1.4112 1.127201 1.617604 
1 1 1    7   17   19 o   35.117   0.6350  1204.70   38.931  1171.52   44.854  1306.07   78.390   34.193   0.6559   36.041   1.0875 -1.847298 1.270004 
1 1 1    7   17   20 f   18.929   0.6154  375.099   20.070  391.586   23.398  329.193   39.044   19.770   0.5918   18.087   1.0793 1.682781 1.230899 
1 1 1    7   17   21 o   28.242   0.6635  813.608   35.054  836.604   42.939  767.659   60.696   28.877   0.7435   27.607   1.0993 1.269142 1.327098 
1 1 1    7   17   22 o   28.497   0.6666  829.717   35.506  854.706   43.488  779.752   61.493   29.182   0.7451   27.812   1.1055 1.369802 1.333173 
1 1 1    7   17   23 o   18.973   0.6341  365.613   22.914  374.568   28.556  349.422   38.396   19.319   0.7391   18.628   1.0306 0.6913280 1.268230 
1 1 1    7   17   24 o   20.821   0.5976  434.593   24.884  434.593   24.884   0.0000   0.0000   20.821   0.5976  ?   ?       ?      ? 
1 1 1    7   17   25 o   34.582   0.6543  1200.15   45.256  1200.15   45.256   0.0000   0.0000   34.582   0.6543  ?   ?       ?      ? 
1 1 1    7   17   26 o   13.151   0.6602  173.548   17.365  173.548   17.365   0.0000   0.0000   13.151   0.6602  ?   ?       ?      ? 
1 1 1    7   17   27 o   4.6694   1.0086   20.334   9.9560   15.456   12.234   29.901   17.132   3.9921   1.3186   5.3466   1.5265 -1.354574 2.017172 
1 1 1    7   17   28 o   8.7997   0.9552   90.769   13.080  100.371   15.104   61.973   26.156   9.9897   0.7560   7.6097   1.7545 2.380031 1.910460 
1 1 1    7   17   29 o   23.100   0.5851  509.917   23.563  483.433   26.994  594.683   48.293   21.943   0.6151   24.258   0.9954 -2.315157 1.170122 
1 1 1    7   17   30 o   10.780   0.7432  116.911   16.022  116.911   16.022   0.0000   0.0000   10.780   0.7432  ?   ?       ?      ? 
1 1 1    7   17   31 o   16.126   0.6286  261.237   20.273  261.237   20.273   0.0000   0.0000   16.126   0.6286  ?   ?       ?      ? 
1 1 1    7   17   32 o   5.2413   1.5602   28.715   17.571   28.715   17.571   0.0000   0.0000   5.2413   1.5602  ?   ?       ?      ? 
1 1 1    7   17   33 o   17.186   1.1172  300.269   38.402  300.269   38.402   0.0000   0.0000   17.186   1.1172  ?   ?       ?      ? 
1 1 1    7   17   34 o   11.910   1.2995  145.373   30.955  145.373   30.955   0.0000   0.0000   11.910   1.2995  ?   ?       ?      ? 
1 1 1    7   17   35 o   12.505   1.2750  160.419   31.888  160.419   31.888   0.0000   0.0000   12.505   1.2750  ?   ?       ?      ? 
1 1 1    7   17   36 o   8.0702   1.0617   67.770   16.241   73.190   26.814   64.630   20.411   8.2166   1.6882   7.9238   1.2879 0.2927933 2.123376 
1 1 1    7   17   37 o   19.327   0.6671  374.617   24.911  402.553   41.539  358.927   31.130   19.841   1.0468   18.813   0.8273 1.028040 1.334244 
1 1 1    7   17   38 o   13.188   0.7721  180.196   19.384  174.697   32.556  183.217   24.127   12.971   1.2549   13.405   0.8999 -0.4330597 1.544239 
1 1 1    7   17   39 o   3.6930   1.0452   4.0061   12.573  -9.0671   17.335   18.514   18.262   2.9473   1.3410   4.4387   1.6037 -1.491400 2.090467 
1 1 1    7   17   40 o   3.0267   0.9572  -6.1034   11.889 -10.3598   16.087  -0.9795   17.650   2.7604   1.2694   3.2931   1.4331 -0.5326920 1.914455 
1 1 1    7   17   41 o   5.3987   1.0578   31.390   12.534   17.076   17.222   47.509   18.276   4.2514   1.5541   6.5460   1.4355 -2.294555 2.115587 
1 1 1    7   17   42 o   6.1471   1.0490   42.807   12.751   45.054   17.536   40.286   18.573   6.3452   1.4176   5.9490   1.5466 0.3961511 2.098006 
1 1 1    7   17   43 o   5.0527   1.1832   30.501   14.282   36.780   16.713   13.498   27.503   5.6502   1.4663   4.4551   1.8575 1.195016 2.366495 
1 1 1    7   17   44 o   9.4399   1.1244  113.002   16.996  123.730   19.802   82.978   33.124   10.860   0.9117   8.0198   2.0556 2.840199 2.248729 
1 1 1    7   17   45 o   11.921   0.8967  150.100   21.378  150.100   21.378   0.0000   0.0000   11.921   0.8967  ?   ?       ?      ? 
1 1 1    7   17   46 o   6.8560   1.1151   55.136   14.463   47.429   17.882   69.714   24.593   6.2761   1.4532   7.4359   1.6918 -1.159794 2.230246 
1 1 1    7   18    0 o   10.144   0.6264  105.084   11.151   98.730   21.504  107.421   13.041   9.9262   1.0832   10.361   0.6293 -0.4346094 1.252736 
1 1 1    7   18    1 o   77.723   1.0852  5929.82  159.594  6479.59  280.008  5665.29  194.232   80.286   1.7438   75.160   1.2921 5.125786 2.170363 
1 1 1    7   18    2 o   52.591   0.8375  2734.65   82.586  2880.54  146.389  2666.54  100.023   53.585   1.3660   51.597   0.9693 1.987835 1.674916 
1 1 1    7   18    3 o   57.046   0.7216  3258.92   82.308  3340.65  117.623  3180.50  115.216   57.747   1.0184   56.345   1.0224 1.401539 1.443106 
1 1 1    7   18    4 o   31.286   0.5246  978.072   32.790  1038.74   47.418  922.477   45.392   32.214   0.7360   30.357   0.7476 1.856781 1.049102 
1 1 1    7   18    5 o   52.939   0.8533  2811.07   84.672  2806.79  148.282  2813.14  103.141   52.884   1.4020   52.993   0.9732 -0.1089325 1.706604 
1 1 1    7   18    6 o   31.867   0.6377  989.192   38.242  1098.69   68.079  938.713   46.224   33.112   1.0280   30.621   0.7548 2.490923 1.275335 
1 1 1    7   18    7 o   55.200   0.8753  3042.95   90.749  3097.13  159.035  3016.79  110.506   55.533   1.4319   54.867   1.0070 0.6659698 1.750544 
1 1 1    7   18    8 o   60.360   0.9264  3623.93  105.309  3754.47  184.373  3560.73  128.296   61.124   1.5082   59.597   1.0764 1.526333 1.852896 
1 1 1    7   18    9 o   28.967   0.6317  824.300   34.300  886.753   61.137  795.612   41.436   29.744   1.0277   28.190   0.7349 1.554016 1.263467 
1 1 1    7   18   10 o   51.456   0.8453  2658.98   81.526  2649.03  142.683  2663.80   99.338   51.355   1.3892   51.557   0.9634 -0.2021561 1.690542 
1 1 1    7   18   11 o   40.118   0.7339  1612.97   55.130  1615.77   96.827  1611.64   67.061   40.125   1.2066   40.111   0.8360 0.1396942E-01 1.467877 
1 1 1    7   18   12 o   56.664   1.0385  3228.05  117.662  3324.86  167.477  3133.70  165.343   57.505   1.4562   55.822   1.4810 1.682728 2.076958 
1 1 1    7   18   13 o   44.076   0.7650  1938.74   64.001  1917.47   78.731  1980.18  109.895   43.742   0.8999   44.409   1.2373 -0.6672401 1.529973 
1 1 1    7   18   14 o   58.471   0.9379  3481.75  102.835  3569.44  126.152  3308.05  177.542   59.641   1.0576   57.301   1.5492 2.339451 1.875769 
1 1 1    7   18   15 o   44.159   0.8896  1955.84   78.569  1955.84   78.569   0.0000   0.0000   44.159   0.8896  ?   ?       ?      ? 
1 1 1    7   18   16 o   29.731   0.6500  883.162   36.543  875.450   44.797  898.502   63.178   29.554   0.7579   29.908   1.0562 -0.3542347 1.299980 
1 1 1    7   18   17 o   38.983   0.7263  1523.95   53.296  1518.64   65.126  1534.71   92.734   38.910   0.8369   39.055   1.1872 -0.1450005 1.452532 
1 1 1    7   18   18 o   23.305   0.5957  552.843   24.073  560.977   27.926  529.316   47.495   23.665   0.5900   22.946   1.0349 0.7184601 1.191308 
1 1 1    7   18   19 o   18.259   0.5608  323.964   18.217  312.093   21.169  357.848   35.764   17.648   0.5997   18.869   0.9477 -1.221016 1.121501 
1 1 1    7   18   20 o   7.8773   0.7316   60.707   11.033   56.767   13.557   68.435   18.987   7.5157   0.9019   8.2390   1.1523 -0.7233596 1.463278 
1 1 1    7   18   21 o   36.117   0.7167  1324.65   48.432  1346.08   59.146  1281.05   84.373   36.609   0.8078   35.625   1.1842 0.9842606 1.433488 
1 1 1    7   18   22 o   28.114   0.6754  817.423   35.294  860.426   43.299  732.278   60.927   29.281   0.7394   26.948   1.1305 2.332706 1.350784 
1 1 1    7   18   23 o   40.032   0.7538  1631.94   56.348  1662.34   68.743  1569.68   98.373   40.667   0.8452   39.397   1.2485 1.269310 1.507662 
1 1 1    7   18   24 o   13.339   0.6612  178.580   17.640  178.580   17.640   0.0000   0.0000   13.339   0.6612  ?   ?       ?      ? 
1 1 1    7   18   25 o   14.602   0.6369  213.884   18.598  213.884   18.598   0.0000   0.0000   14.602   0.6369  ?   ?       ?      ? 
1 1 1    7   18   26 o   8.4025   0.8604   71.066   14.459   71.066   14.459   0.0000   0.0000   8.4025   0.8604  ?   ?       ?      ? 
1 1 1    7   18   27 o   27.380   0.6117  752.489   33.494  752.489   33.494   0.0000   0.0000   27.380   0.6117  ?   ?       ?      ? 
1 1 1    7   18   28 o   10.851   0.7426  118.431   16.117  118.431   16.117   0.0000   0.0000   10.851   0.7426  ?   ?       ?      ? 
1 1 1    7   18   29 o   14.605   0.6411  214.267   18.727  214.267   18.727   0.0000   0.0000   14.605   0.6411  ?   ?       ?      ? 
1 1 1    7   18   30 o   9.7412   0.8009   95.588   15.604   95.588   15.604   0.0000   0.0000   9.7412   0.8009  ?   ?       ?      ? 
1 1 1    7   18   31 o   5.7241   1.2711   34.669   14.173   34.669   14.173   0.0000   0.0000   5.7241   1.2711  ?   ?       ?      ? 
1 1 1    7   18   32 o   21.581   0.6118  468.059   26.408  468.059   26.408   0.0000   0.0000   21.581   0.6118  ?   ?       ?      ? 
1 1 1    7   18   33 o   8.8918   1.1536   84.093   19.696   87.419   29.252   81.334   26.639   9.0407   1.6796   8.7429   1.5817 0.2978287 2.307140 
1 1 1    7   18   34 o   3.6078   1.1348  -8.0282   16.680 -17.1450   24.717  -0.4052   22.602   3.4079   1.5695   3.8077   1.6393 -0.3997667 2.269506 
1 1 1    7   18   35 o   14.987   0.7483  233.937   20.526  216.081   36.674  242.081   24.769   14.501   1.2646   15.474   0.8004 -0.9728584 1.496583 
1 1 1    7   18   36 o   13.069   0.7498  171.165   18.701  185.824   32.135  163.658   22.996   13.446   1.1950   12.692   0.9059 0.7541065 1.499571 
1 1 1    7   18   37 o   15.296   0.7124  236.758   20.931  249.736   35.235  229.680   26.020   15.570   1.1315   15.023   0.8660 0.5468740 1.424866 
1 1 1    7   18   38 o   8.8060   0.8179   80.488   14.360   84.988   19.957   75.657   20.678   9.0764   1.0994   8.5357   1.2113 0.5406694 1.635791 
1 1 1    7   18   39 o   15.377   0.5906  241.275   18.147  235.212   25.055  247.967   26.320   15.178   0.8254   15.576   0.8449 -0.3984079 1.181140 
1 1 1    7   18   40 o   11.214   0.6894  129.660   15.421  117.251   21.419  143.012   22.219   10.646   1.0059   11.782   0.9429 -1.135377 1.378784 
1 1 1    7   18   41 o   4.1915   1.0857   15.949   12.297   23.464   17.050   7.8022   17.752   4.6776   1.5572   3.7053   1.5132 0.9722304 2.171325 
1 1 1    7   18   42 o   15.153   0.5962  238.898   17.935  263.128   24.899  212.774   25.854   15.993   0.7784   14.313   0.9032 1.680494 1.192380 
1 1 1    7   18   43 o   13.018   0.8408  186.224   19.404  190.535   22.953  175.427   36.326   13.527   0.8484   12.510   1.4519 1.016970 1.681621 
1 1 1    7   18   44 o   13.073   0.7997  175.829   19.086  163.161   22.469  208.654   36.169   12.450   0.9023   13.695   1.3206 -1.244171 1.599407 
1 1 1    7   18   45 o   12.347   0.8049  159.653   18.334  147.609   21.753  189.197   34.068   11.771   0.9240   12.922   1.3182 -1.151425 1.609787 
1 1 1    7   18   46 o   5.6998   1.1768   40.660   13.717   36.618   16.900   48.464   23.483   5.4148   1.5059   5.9847   1.8088 -0.5699453 2.353565 
1 1 1    7   19    0 o   31.265   0.5072  977.169   31.694  1019.68   45.847  938.258   43.862   31.916   0.7183   30.615   0.7164 1.300661 1.014428 
1 1 1    7   19    1 o   13.609   0.4575  183.585   12.388  211.133   18.516  161.264   16.667   14.524   0.6374   12.693   0.6565 1.831024 0.9150668 
1 1 1    7   19    2 o   19.729   0.4639  389.496   18.247  390.683   26.897  388.483   24.836   19.756   0.6807   19.702   0.6303 0.5432701E-01 0.9277353 
1 1 1    7   19    3 f   52.303   0.6789  2739.43   70.997  2825.17  101.735  2658.03   99.125   53.100   0.9580   51.505   0.9623 1.595097 1.357819 
1 1 1    7   19    4 o   47.508   0.6427  2259.49   61.040  2351.13   87.542  2172.79   85.156   48.446   0.9035   46.571   0.9143 1.874554 1.285376 
1 1 1    7   19    5 o   30.954   0.5231  959.167   32.345  962.327   46.936  956.308   44.636   31.002   0.7570   30.907   0.7221 0.9535599E-01 1.046168 
1 1 1    7   19    6 o   15.963   0.4870  253.601   15.485  271.470   23.186  239.212   20.806   16.467   0.7040   15.459   0.6730 1.008547 0.9739113 
1 1 1    7   19    7 o   19.599   0.4862  382.929   19.014  409.176   28.079  360.699   25.841   20.217   0.6944   18.982   0.6807 1.234924 0.9724120 
1 1 1    7   19    8 o   55.183   0.7148  3052.16   78.881  3089.81  112.711  3016.02  110.434   55.516   1.0151   54.850   1.0067 0.6657562 1.429640 
1 1 1    7   19    9 o   35.903   0.5625  1289.10   40.337  1389.45   58.213  1196.41   55.945   37.246   0.7815   34.560   0.8094 2.685989 1.125070 
1 1 1    7   19   10 o   20.439   0.6346  433.679   23.553  381.794   42.206  457.145   28.384   19.510   1.0816   21.369   0.6641 -1.858629 1.269260 
1 1 1    7   19   11 o   8.3420   0.9421   71.885   15.133   63.117   22.331   79.331   20.579   7.7934   1.4869   8.8906   1.1574 -1.097187 1.884245 
1 1 1    7   19   12 o   33.757   0.7858  1143.77   53.036  1154.78   76.003  1133.32   74.043   33.914   1.1205   33.600   1.1018 0.3143654 1.571508 
1 1 1    7   19   13 o   8.6202   0.8805   74.544   15.159   78.548   22.164   71.026   20.778   8.8367   1.2541   8.4036   1.2362 0.4330702 1.760975 
1 1 1    7   19   14 o   48.268   1.3389  2346.44  129.252  2346.44  129.252   0.0000   0.0000   48.268   1.3389  ?   ?       ?      ? 
1 1 1    7   19   15 o   22.448   0.7117  506.382   31.926  498.762   45.928  513.505   44.409   22.283   1.0306   22.614   0.9819 -0.3316402 1.423454 
1 1 1    7   19   16 o   29.209   0.7539  857.594   44.034  873.182   62.729  842.451   61.828   29.471   1.0643   28.947   1.0680 0.5237694 1.507707 
1 1 1    7   19   17 o   25.901   0.7381  677.849   38.035  605.758   54.262  747.483   53.329   24.532   1.1059   27.270   0.9778 -2.738464 1.476200 
1 1 1    7   19   18 o   21.473   0.7188  464.650   30.818  442.842   44.112  485.442   43.073   20.976   1.0515   21.971   0.9802 -0.9950180 1.437536 
1 1 1    7   19   19 o   40.193   0.7183  1660.08   49.312  1693.04   56.879  1560.33   98.951   41.084   0.6922   39.302   1.2588 1.781261 1.436614 
1 1 1    7   19   20 o   40.436   0.6875  1603.91   48.127  1564.12   55.250  1729.06   97.987   39.484   0.6997   41.387   1.1838 -1.903290 1.375082 
1 1 1    7   19   21 o   44.042   0.7721  1935.26   63.918  1898.08   77.711  2013.00  112.387   43.452   0.8942   44.632   1.2590 -1.180450 1.544271 
1 1 1    7   19   22 o   42.490   0.7494  1781.02   60.094  1705.46   72.987  1940.04  105.887   41.175   0.8863   43.805   1.2086 -2.629635 1.498766 
1 1 1    7   19   23 o   14.745   0.7979  218.572   23.530  218.572   23.530   0.0000   0.0000   14.745   0.7979  ?   ?       ?      ? 
1 1 1    7   19   24 o   34.318   0.7967  1183.52   54.680  1183.52   54.680   0.0000   0.0000   34.318   0.7967  ?   ?       ?      ? 
1 1 1    7   19   25 o   19.309   0.5974  374.064   23.070  374.064   23.070   0.0000   0.0000   19.309   0.5974  ?   ?       ?      ? 
1 1 1    7   19   26 o   36.680   0.6667  1351.50   48.910  1351.50   48.910   0.0000   0.0000   36.680   0.6667  ?   ?       ?      ? 
1 1 1    7   19   27 o   3.4917   1.3117   9.2923   12.420   9.2923   12.420   0.0000   0.0000   3.4917   1.3117  ?   ?       ?      ? 
1 1 1    7   19   28 o   7.5423   0.9446   57.447   14.249   57.447   14.249   0.0000   0.0000   7.5423   0.9446  ?   ?       ?      ? 
1 1 1    7   19   29 o   16.372   0.6123  254.692   17.473  239.827   19.990  302.821   35.969   15.449   0.6469   17.295   1.0399 -1.845648 1.224687 
1 1 1    7   19   30 o   11.585   0.7411  138.045   14.818  140.178   17.163  131.803   29.366   11.802   0.7271   11.367   1.2917 0.4348612 1.482263 
1 1 1    7   19   31 o   8.8588   0.8001   67.475   12.965   50.311   15.079  116.143   25.391   7.0399   1.0710   10.678   1.1890 -3.637829 1.600205 
1 1 1    7   19   32 o   19.897   0.5909  371.337   20.657  343.467   23.665  460.545   42.339   18.480   0.6403   21.314   0.9932 -2.833981 1.181720 
1 1 1    7   19   33 o   29.904   0.7985  912.326   47.739  888.049   67.640  936.423   67.388   29.499   1.1465   30.310   1.1116 -0.8110332 1.596937 
1 1 1    7   19   34 o   21.276   0.6890  468.504   27.128  436.585   47.683  483.780   32.988   20.662   1.1539   21.890   0.7535 -1.227350 1.378100 
1 1 1    7   19   35 o   26.855   0.6645  734.223   33.884  729.992   57.665  736.454   41.877   26.725   1.0788   26.984   0.7760 -0.2588959 1.328908 
1 1 1    7   19   36 o   18.058   0.6685  330.321   22.910  340.577   39.377  325.073   28.168   18.212   1.0811   17.903   0.7867 0.3091583 1.336990 
1 1 1    7   19   37 o   4.6394   1.1810   15.559   13.588   34.570   24.248   6.8574   16.405   5.6724   1.8555   3.6065   1.4615 2.065907 2.361957 
1 1 1    7   19   38 o   14.912   0.5810  226.843   17.326  229.409   24.522  224.285   24.482   14.997   0.8176   14.826   0.8257 0.1713305 1.161954 
1 1 1    7   19   39 f   19.839   0.5476  401.405   21.724  404.609   30.610  398.154   30.836   19.922   0.7683   19.756   0.7804 0.1655674 1.095116 
1 1 1    7   19   40 o   11.012   0.6883  126.213   15.037  143.633   21.225  108.662   21.305   11.806   0.8989   10.217   1.0426 1.589322 1.376592 
1 1 1    7   19   41 o   8.6130   0.7963   77.993   13.520   61.771   18.469   96.724   19.846   7.6154   1.2126   9.6106   1.0325 -1.995226 1.592648 
1 1 1    7   19   42 o   2.8784   0.9137  -6.2096   11.111 -13.5850   15.153   2.3681   16.342   2.5009   1.1771   3.2559   1.3977 -0.7549567 1.827321 
1 1 1    7   19   43 o   4.6133   1.2165   22.372   13.899   22.532   16.089   21.900   27.594   4.4775   1.5127   4.7490   1.9056 -0.2714524 2.433019 
1 1 1    7   19   44 o   4.2796   1.1755   8.7352   13.392  -2.0576   15.428   41.711   26.968   2.9233   1.3029   5.6360   1.9569 -2.712673 2.350957 
1 1 1    7   19   45 o   4.3537   1.0920   22.639   13.697   33.201   15.799  -9.3180   27.483   5.2109   1.4584   3.4965   1.6258 1.714430 2.184077 
1 1 1    7   20    0 o   37.621   0.5511  1415.53   41.439  1488.21   59.751  1348.18   57.521   38.551   0.7750   36.692   0.7838 1.858971 1.102264 
1 1 1    7   20    1 o   29.395   0.4986  863.815   29.288  893.803   42.563  836.847   40.363   29.879   0.7123   28.912   0.6980 0.9669952 0.9972764 
1 1 1    7   20    2 o   21.486   0.4664  462.702   19.965  455.316   29.415  469.011   27.187   21.326   0.6896   21.647   0.6280 -0.3204250 0.9327127 
1 1 1    7   20    3 o   42.555   0.5962  1811.98   50.714  1886.38   73.173  1743.20   70.352   43.395   0.8431   41.716   0.8432 1.679417 1.192413 
1 1 1    7   20    4 o   53.236   0.6902  2842.32   73.436  2790.66  105.247  2891.33  102.517   52.762   0.9974   53.710   0.9543 -0.9488144 1.380417 
1 1 1    7   20    5 o   41.433   0.5926  1718.02   49.076  1772.68   70.864  1667.65   68.031   42.065   0.8423   40.801   0.8337 1.264488 1.185130 
1 1 1    7   20    6 o   5.8830   0.7670   35.954   8.5818   32.676   13.553   38.147   11.088   5.5961   1.2433   6.1699   0.8985 -0.5738134 1.533963 
1 1 1    7   20    7 o   29.149   0.5167  848.518   30.079  897.934   43.947  804.971   41.255   29.945   0.7338   28.353   0.7275 1.592098 1.033340 
1 1 1    7   20    8 o   51.887   0.6233  2700.40   63.582  2711.67   82.750  2684.16   99.344   52.029   0.7952   51.744   0.9600 0.2848892 1.246555 
1 1 1    7   20    9 o   15.999   0.5757  268.072   16.403  283.895   19.551  230.455   30.146   16.841   0.5805   15.158   0.9944 1.682665 1.151425 
1 1 1    7   20   10 o   44.636   0.7342  2039.11   56.922  2080.90   66.192  1920.46  111.529   45.574   0.7262   43.697   1.2761 1.876953 1.468304 
1 1 1    7   20   11 o   37.878   0.7096  1445.69   51.109  1457.87   63.303  1422.90   86.618   38.131   0.8301   37.625   1.1511 0.5061607 1.419138 
1 1 1    7   20   12 o   75.153   1.1247  5746.23  159.058  5829.24  195.267  5582.54  274.204   76.098   1.2830   74.208   1.8475 1.889511 2.249326 
1 1 1    7   20   13 o   36.966   0.7185  1393.74   50.081  1439.39   61.889  1307.15   85.242   37.885   0.8168   36.046   1.1824 1.838699 1.437094 
1 1 1    7   20   14 o   12.826   0.6516  168.014   15.977  175.665   20.121  154.960   26.284   13.236   0.7601   12.416   1.0585 0.8202925 1.303149 
1 1 1    7   20   15 o   36.558   0.7029  1345.57   48.406  1349.85   59.287  1337.03   83.835   36.677   0.8082   36.439   1.1504 0.2384491 1.405895 
1 1 1    7   20   16 o   23.243   0.7377  543.898   34.192  490.598   47.891  599.311   48.831   22.075   1.0847   24.411   1.0002 -2.335823 1.475491 
1 1 1    7   20   17 f   20.403   0.7509  420.319   30.218  334.419   41.899  513.431   43.623   18.212   1.1503   22.594   0.9654 -4.381292 1.501707 
1 1 1    7   20   18 o   19.378   0.7252  378.796   28.011  341.970   39.485  416.100   39.742   18.422   1.0717   20.334   0.9772 -1.911915 1.450366 
1 1 1    7   20   19 o   12.611   1.1155  160.350   28.137  160.350   28.137   0.0000   0.0000   12.611   1.1155  ?   ?       ?      ? 
1 1 1    7   20   20 f   10.924   1.1601  120.454   25.347  120.454   25.347   0.0000   0.0000   10.924   1.1601  ?   ?       ?      ? 
1 1 1    7   20   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   20   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   20   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   20   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   20   25 o   17.422   0.6081  304.666   21.189  304.666   21.189   0.0000   0.0000   17.422   0.6081  ?   ?       ?      ? 
1 1 1    7   20   26 o   29.561   0.6226  877.516   36.811  877.516   36.811   0.0000   0.0000   29.561   0.6226  ?   ?       ?      ? 
1 1 1    7   20   27 o   40.516   0.7005  1650.45   56.761  1650.45   56.761   0.0000   0.0000   40.516   0.7005  ?   ?       ?      ? 
1 1 1    7   20   28 o   18.580   0.6439  357.404   20.211  365.660   23.223  331.624   41.036   19.082   0.6085   18.077   1.1350 1.004349 1.287835 
1 1 1    7   20   29 f   11.111   0.7831  134.232   14.577  143.161   16.913  108.432   28.749   11.929   0.7089   10.293   1.3965 1.635896 1.566110 
1 1 1    7   20   30 o   5.9048   1.0301   41.358   11.985   49.265   13.981   19.446   23.273   6.9728   1.0025   4.8368   1.7998 2.135964 2.060153 
1 1 1    7   20   31 o   19.386   0.6628  379.951   24.219  379.025   29.652  381.809   41.980   19.390   0.7646   19.383   1.0829 0.7366180E-02 1.325670 
1 1 1    7   20   32 o   8.9587   1.0894   84.237   19.116   88.765   27.539   80.027   26.555   9.2633   1.4864   8.6541   1.5930 0.6092634 2.178779 
1 1 1    7   20   33 o   6.1160   1.8398   40.158   24.338   0.0000   0.0000   40.158   24.338  ?   ?    6.1160   1.8398      ?      ? 
1 1 1    7   20   34 o   13.784   0.7503  191.505   19.275  200.876   34.461  187.240   23.253   13.976   1.2328   13.591   0.8554 0.3852921 1.500549 
1 1 1    7   20   35 o   29.314   0.6765  878.044   37.606  873.252   64.165  880.551   46.413   29.158   1.1003   29.470   0.7875 -0.3120880 1.353063 
1 1 1    7   20   36 o   4.5660   1.1865   16.621   13.504   27.770   23.983   11.446   16.340   5.2519   1.8442   3.8801   1.4934 1.371747 2.372996 
1 1 1    7   20   37 o   5.7777   1.1935   30.473   14.006   57.635   26.178   19.579   16.579   7.1236   1.8282   4.4318   1.5346 2.691784 2.386913 
1 1 1    7   20   38 o   5.1595   1.0623   29.355   11.750   24.231   16.987   34.055   16.271   4.7710   1.5527   5.5481   1.4501 -0.7771368 2.124557 
1 1 1    7   20   39 o   3.7265   1.0360   9.4904   11.389   14.510   16.727   5.1525   15.550   4.0521   1.5222   3.4009   1.4056 0.6511302 2.071913 
1 1 1    7   20   40 o   15.007   0.5799  231.422   17.397  239.576   25.050  223.824   24.180   15.262   0.8207   14.752   0.8195 0.5096798 1.159787 
1 1 1    7   20   41 o   2.8251   0.8918  -6.0624   10.651   3.5418   15.102 -15.5666   15.023   3.2211   1.3617   2.4291   1.1519 0.7920706 1.783577 
1 1 1    7   20   42 o   4.5804   1.0300   23.404   11.207   13.149   16.154   32.920   15.560   3.8346   1.4823   5.3261   1.4305 -1.491503 2.059982 
1 1 1    7   20   43 f   4.4953   1.0086   21.887   11.184   8.2026   15.669   36.101   15.970   3.4674   1.4195   5.5232   1.4333 -2.055829 2.017239 
1 1 1    7   20   44 o   3.6395   1.0974   3.5897   12.887  -3.0179   15.217   20.345   24.232   2.8473   1.2797   4.4316   1.7831 -1.584306 2.194754 
1 1 1    7   20   45 o   5.1967   1.1662   36.939   13.987   42.118   16.305   22.511   27.215   5.8819   1.4052   4.5116   1.8616 1.370333 2.332430 
1 1 1    7   21    0 o   20.306   0.4521  410.604   18.312  448.807   27.046  378.267   24.883   21.174   0.6387   19.439   0.6400 1.735109 0.9041876 
1 1 1    7   21    1 f   28.799   0.4956  829.725   28.501  843.232   41.590  817.765   39.135   29.019   0.7166   28.579   0.6847 0.4399166 0.9911196 
1 1 1    7   21    2 o   25.673   0.4775  658.282   24.470  684.525   36.012  635.770   33.353   26.147   0.6886   25.200   0.6618 0.9471416 0.9550785 
1 1 1    7   21    3 o   76.819   0.9079  5925.95  139.469  6066.06  198.991  5790.67  195.532   77.712   1.2803   75.925   1.2877 1.786369 1.815840 
1 1 1    7   21    4 o   27.586   0.4951  760.841   27.258  780.243   40.041  744.084   37.212   27.912   0.7173   27.260   0.6825 0.6525574 0.9901230 
1 1 1    7   21    5 o   23.424   0.4393  554.516   20.315  588.081   27.163  511.907   30.605   24.239   0.5603   22.609   0.6768 1.629255 0.8786526 
1 1 1    7   21    6 o   52.063   0.7854  2752.97   71.840  2788.08   83.873  2656.26  139.202   52.746   0.7951   51.379   1.3547 1.366539 1.570734 
1 1 1    7   21    7 o   51.164   0.7695  2626.25   69.482  2622.93   81.030  2635.47  135.045   51.155   0.7920   51.173   1.3195 -0.1729584E-01 1.538945 
1 1 1    7   21    8 o   26.409   0.5689  705.859   26.891  714.342   31.725  684.209   50.681   26.709   0.5939   26.110   0.9705 0.5991840 1.137829 
1 1 1    7   21    9 o   10.139   0.6003  101.339   11.512   97.876   14.033  108.465   20.131   9.8833   0.7100   10.395   0.9683 -0.5119247 1.200678 
1 1 1    7   21   10 o   32.795   0.6073  1070.20   35.348  1060.24   41.269  1097.64   68.489   32.534   0.6343   33.056   1.0359 -0.5223770 1.214677 
1 1 1    7   21   11 o   30.095   0.6353  903.614   36.791  889.581   45.959  928.653   61.389   29.786   0.7715   30.404   1.0095 -0.6183033 1.270578 
1 1 1    7   21   12 o   48.589   0.7964  2334.69   73.943  2242.80   91.094  2512.17  126.605   47.251   0.9639   49.926   1.2679 -2.674877 1.592736 
1 1 1    7   21   13 o   7.6970   0.8544   55.666   12.359   42.292   15.173   82.027   21.303   6.3708   1.2354   9.0232   1.1804 -2.652417 1.708708 
1 1 1    7   21   14 o   53.605   0.8555  2868.10   86.888  2806.87  106.441  2990.40  150.424   52.825   1.0075   54.384   1.3830 -1.559376 1.711040 
1 1 1    7   21   15 o   16.494   0.7303  272.947   24.091  272.947   24.091   0.0000   0.0000   16.494   0.7303  ?   ?       ?      ? 
1 1 1    7   21   16 o   30.073   0.7546  907.795   45.388  907.795   45.388   0.0000   0.0000   30.073   0.7546  ?   ?       ?      ? 
1 1 1    7   21   17 o   13.910   0.6299  193.997   17.523  193.997   17.523   0.0000   0.0000   13.910   0.6299  ?   ?       ?      ? 
1 1 1    7   21   18 o   35.779   0.6577  1283.86   47.065  1283.86   47.065   0.0000   0.0000   35.779   0.6577  ?   ?       ?      ? 
1 1 1    7   21   19 o   12.556   0.6618  158.184   16.619  158.184   16.619   0.0000   0.0000   12.556   0.6618  ?   ?       ?      ? 
1 1 1    7   21   20 o   7.3406   0.9011   54.251   13.229   54.251   13.229   0.0000   0.0000   7.3406   0.9011  ?   ?       ?      ? 
1 1 1    7   21   21 o   9.5409   0.7494   91.431   14.299   91.431   14.299   0.0000   0.0000   9.5409   0.7494  ?   ?       ?      ? 
1 1 1    7   21   22 o   6.2469   1.3013   40.840   17.351   40.528   24.134   41.173   24.964   6.2197   1.8226   6.2741   1.8579 -0.5436850E-01 2.602637 
1 1 1    7   21   23 o   4.7174   1.7904   16.856   23.279   0.0000   0.0000   16.856   23.279  ?   ?    4.7174   1.7904      ?      ? 
1 1 1    7   21   24 o   5.3787   1.8617   27.464   24.400   0.0000   0.0000   27.464   24.400  ?   ?    5.3787   1.8617      ?      ? 
1 1 1    7   21   25 o   20.320   1.0252  417.636   41.664  417.636   41.664   0.0000   0.0000   20.320   1.0252  ?   ?       ?      ? 
1 1 1    7   21   26 o   19.170   1.0275  371.799   39.393  371.799   39.393   0.0000   0.0000   19.170   1.0275  ?   ?       ?      ? 
1 1 1    7   21   27 f   16.806   1.0507  286.046   35.317  286.046   35.317   0.0000   0.0000   16.806   1.0507  ?   ?       ?      ? 
1 1 1    7   21   28 o   8.2401   1.1286   69.578   18.070   46.799   23.914   99.894   27.588   6.6017   1.7735   9.8784   1.3964 -3.276671 2.257221 
1 1 1    7   21   29 o   10.791   0.8999  118.558   19.369  106.835   26.641  131.702   28.209   10.222   1.3032   11.361   1.2415 -1.139016 1.799888 
1 1 1    7   21   30 o   25.719   0.7523  671.777   38.664  668.142   53.562  675.733   55.870   25.654   1.0439   25.784   1.0834 -0.1303864 1.504539 
1 1 1    7   21   31 o   21.236   0.7525  458.687   31.921  454.463   43.960  463.398   46.426   21.141   1.0397   21.331   1.0883 -0.1899014 1.505078 
1 1 1    7   21   32 o   8.4533   1.1730   76.936   19.052   77.936   28.329   76.111   25.743   8.4811   1.7288   8.4254   1.5859 0.5574417E-01 2.346016 
1 1 1    7   21   33 o   14.267   0.8928  217.054   24.280  147.229   34.975  282.006   33.733   11.898   1.4698   16.635   1.0139 -4.737400 1.785596 
1 1 1    7   21   34 o   13.110   0.8533  174.655   22.375   0.0000   0.0000  174.655   22.375  ?   ?    13.110   0.8533      ?      ? 
1 1 1    7   21   35 o   4.2504   1.1499   14.721   13.401   6.6507   23.816   18.460   16.211   4.1464   1.7286   4.3544   1.5169 -0.2080164 2.299810 
1 1 1    7   21   36 o   19.202   0.6722  381.034   24.117  369.584   42.055  386.644   29.439   18.897   1.1127   19.507   0.7546 -0.6099472 1.344456 
1 1 1    7   21   37 o   12.033   0.6286  148.507   15.106  138.931   21.261  158.270   21.467   11.632   0.9139   12.433   0.8633 -0.8006573 1.257173 
1 1 1    7   21   38 o   8.7900   0.7853   80.728   13.625   97.978   19.707   64.934   18.857   9.7215   1.0136   7.8586   1.1998 1.862936 1.570635 
1 1 1    7   21   39 o   7.1895   0.8818   55.466   12.379   61.914   18.095   49.793   16.972   7.6513   1.1825   6.7277   1.3085 0.9235463 1.763619 
1 1 1    7   21   40 o   11.657   0.6322  141.679   14.708  133.488   21.010  149.551   20.597   11.308   0.9290   12.006   0.8577 -0.6983356 1.264402 
1 1 1    7   21   41 o   11.429   0.6443  137.789   14.555  161.229   20.606  114.449   20.562   12.452   0.8274   10.407   0.9879 2.045309 1.288620 
1 1 1    7   21   42 o   14.240   0.5802  211.924   16.501  198.557   23.232  225.532   23.440   13.770   0.8436   14.711   0.7967 -0.9414463 1.160326 
1 1 1    7   21   43 o   12.127   0.6178  155.713   14.980  151.449   21.084  160.059   21.288   11.952   0.8820   12.301   0.8653 -0.3480940 1.235587 
1 1 1    7   21   44 o   12.034   0.7561  153.711   17.237  141.274   20.927  179.954   30.399   11.460   0.9131   12.608   1.2055 -1.148206 1.512294 
1 1 1    7   22    0 o   51.738   0.6158  2706.65   62.474  2806.96   81.612  2564.67   97.094   52.922   0.7711   50.555   0.9603 2.366722 1.231541 
1 1 1    7   22    1 o   29.950   0.4561  898.660   27.050  899.958   35.829  896.939   41.250   29.979   0.5976   29.922   0.6893 0.5704498E-01 0.9122562 
1 1 1    7   22    2 o   41.411   0.6502  1713.88   48.438  1705.47   57.090  1735.48   91.517   41.259   0.6918   41.562   1.1010 -0.3027954 1.300300 
1 1 1    7   22    3 o   24.256   0.5219  594.838   23.251  603.054   27.934  576.308   41.949   24.542   0.5691   23.971   0.8750 0.5709991 1.043807 
1 1 1    7   22    4 o   44.386   0.7004  2013.03   55.008  2055.40   64.618  1901.50  104.834   45.291   0.7134   43.481   1.2055 1.809551 1.400761 
1 1 1    7   22    5 o   10.370   0.5482  109.945   10.799  115.183   13.507  100.663   17.980   10.724   0.6298   10.017   0.8975 0.7069616 1.096401 
1 1 1    7   22    6 o   9.9960   0.5457   97.422   10.544   90.216   13.107  110.645   17.754   9.4888   0.6906   10.503   0.8452 -1.014433 1.091452 
1 1 1    7   22    7 o   40.075   0.6417  1566.96   46.353  1511.63   54.318  1715.22   88.915   38.839   0.6993   41.312   1.0761 -2.473148 1.283388 
1 1 1    7   22    8 o   23.559   0.5499  555.131   23.335  553.256   27.535  559.909   43.961   23.503   0.5858   23.616   0.9308 -0.1127529 1.099747 
1 1 1    7   22    9 o   42.277   0.6965  1811.32   51.708  1828.70   60.301  1763.06  100.502   42.711   0.7059   41.842   1.2010 0.8696594 1.393077 
1 1 1    7   22   10 o   9.1138   0.6566   80.850   11.055   76.973   13.154   90.172   20.398   8.7604   0.7508   9.4671   1.0773 -0.7066355 1.313105 
1 1 1    7   22   11 o   24.111   0.7335  583.120   35.371  583.120   35.371   0.0000   0.0000   24.111   0.7335  ?   ?       ?      ? 
1 1 1    7   22   12 o   12.033   0.8013  145.339   19.283  145.339   19.283   0.0000   0.0000   12.033   0.8013  ?   ?       ?      ? 
1 1 1    7   22   13 o   14.044   0.7567  197.943   21.253  197.943   21.253   0.0000   0.0000   14.044   0.7567  ?   ?       ?      ? 
1 1 1    7   22   14 o   52.056   0.9868  2727.51  102.736  2727.51  102.736   0.0000   0.0000   52.056   0.9868  ?   ?       ?      ? 
1 1 1    7   22   15 o   28.111   0.7410  793.101   41.663  793.101   41.663   0.0000   0.0000   28.111   0.7410  ?   ?       ?      ? 
1 1 1    7   22   16 o   40.133   0.8438  1618.28   67.732  1618.28   67.732   0.0000   0.0000   40.133   0.8438  ?   ?       ?      ? 
1 1 1    7   22   17 o   22.011   0.5786  475.864   22.210  464.822   25.602  509.451   44.651   21.532   0.5945   22.489   0.9927 -0.9577045 1.157132 
1 1 1    7   22   18 o   18.601   0.5665  322.704   18.587  297.591   21.325  402.094   37.917   17.224   0.6191   19.978   0.9489 -2.754618 1.133025 
1 1 1    7   22   19 o   2.9824   0.9392  -2.9052   9.5356  -1.5441   10.748  -7.9358   20.664   2.5887   1.1225   3.3760   1.5061 -0.7873173 1.878344 
1 1 1    7   22   20 o   19.658   0.5673  371.785   19.781  353.861   22.892  424.614   39.301   18.784   0.6094   20.533   0.9570 -1.748779 1.134562 
1 1 1    7   22   21 o   21.527   0.5627  443.047   21.421  418.785   24.716  516.274   42.939   20.429   0.6049   22.626   0.9489 -2.196785 1.125321 
1 1 1    7   22   22 f   26.933   0.6423  722.364   32.762  703.871   40.078  759.607   56.876   26.454   0.7575   27.412   1.0374 -0.9581509 1.284567 
1 1 1    7   22   23 o   26.132   0.6269  655.743   31.136  590.953   37.741  793.827   55.097   24.232   0.7787   28.032   0.9827 -3.800182 1.253885 
1 1 1    7   22   24 o   26.802   0.6929  750.528   34.004  792.422   41.271  661.986   60.000   28.067   0.7352   25.536   1.1748 2.530447 1.385890 
1 1 1    7   22   25 o   21.782   0.7401  477.374   32.243  477.374   32.243   0.0000   0.0000   21.782   0.7401  ?   ?       ?      ? 
1 1 1    7   22   26 o   24.078   0.6030  582.213   29.036  582.213   29.036   0.0000   0.0000   24.078   0.6030  ?   ?       ?      ? 
1 1 1    7   22   27 o   13.858   0.6650  193.099   18.430  193.099   18.430   0.0000   0.0000   13.858   0.6650  ?   ?       ?      ? 
1 1 1    7   22   28 o   22.528   0.6048  509.982   27.249  509.982   27.249   0.0000   0.0000   22.528   0.6048  ?   ?       ?      ? 
1 1 1    7   22   29 o   15.787   0.7011  241.150   20.486  223.874   24.312  283.451   38.041   14.892   0.8163   16.682   1.1402 -1.790004 1.402297 
1 1 1    7   22   30 o   19.986   0.7536  406.989   30.079  415.944   41.700  397.276   43.429   20.227   1.0308   19.746   1.0997 0.4814415 1.507276 
1 1 1    7   22   31 o   6.4199   1.7961   44.781   23.967   0.0000   0.0000   44.781   23.967  ?   ?    6.4199   1.7961      ?      ? 
1 1 1    7   22   32 o   17.678   1.0984  319.546   38.837   0.0000   0.0000  319.546   38.837  ?   ?    17.678   1.0984      ?      ? 
1 1 1    7   22   33 o   13.812   0.8342  193.708   23.044   0.0000   0.0000  193.708   23.044  ?   ?    13.812   0.8342      ?      ? 
1 1 1    7   22   34 o   9.0587   1.0500   84.314   19.023   0.0000   0.0000   84.314   19.023  ?   ?    9.0587   1.0500      ?      ? 
1 1 1    7   22   35 o   18.115   0.7735  333.640   28.023   0.0000   0.0000  333.640   28.023  ?   ?    18.115   0.7735      ?      ? 
1 1 1    7   22   36 o   3.5431   1.4183   7.7316   15.245   0.0000   0.0000   7.7316   15.245  ?   ?    3.5431   1.4183      ?      ? 
1 1 1    7   22   37 o   6.1434   1.3578   41.560   16.239   0.0000   0.0000   41.560   16.239  ?   ?    6.1434   1.3578      ?      ? 
1 1 1    7   22   38 f   5.5840   1.4313   34.979   16.059   0.0000   0.0000   34.979   16.059  ?   ?    5.5840   1.4313      ?      ? 
1 1 1    7   22   39 o   3.5980   1.4280   9.5162   15.328   0.0000   0.0000   9.5162   15.328  ?   ?    3.5980   1.4280      ?      ? 
1 1 1    7   22   40 o   7.9335   0.8677   71.676   12.760   49.719   18.638   91.047   17.507   6.5589   1.4586   9.3081   0.9404 -2.749238 1.735452 
1 1 1    7   22   41 o   5.8105   1.0184   39.461   11.851   46.322   17.071   33.078   16.466   6.3300   1.3868   5.2911   1.4917 1.038868 2.036752 
1 1 1    7   22   42 o   3.1003   0.9375   3.1964   10.348   1.3266   14.939   4.9208   14.346   3.0305   1.3187   3.1700   1.3330 -0.1394539 1.875019 
1 1 1    7   22   43 o   3.4214   0.9890   8.8714   10.739   11.232   15.629   6.7602   14.781   3.5761   1.4344   3.2667   1.3619 0.3093324 1.977938 
1 1 1    7   23    0 o   53.113   0.7720  2848.92   72.638  2864.16   85.038  2807.80  139.700   53.443   0.7956   52.784   1.3233 0.6589775 1.544073 
1 1 1    7   23    1 o   30.940   0.5681  982.085   31.579  1012.15   37.536  909.267   58.420   31.789   0.5904   30.091   0.9707 1.698904 1.136167 
1 1 1    7   23    2 o   10.329   0.5283  102.378   10.317   93.873   12.460  120.928   18.402   9.6797   0.6436   10.979   0.8380 -1.299501 1.056654 
1 1 1    7   23    3 f   44.806   0.6921  2029.52   55.291  2045.55   65.018  1987.62  105.087   45.173   0.7197   44.438   1.1824 0.7353058 1.384187 
1 1 1    7   23    4 o   45.800   0.6985  2097.63   57.219  2085.56   67.182  2129.52  109.190   45.608   0.7365   45.991   1.1871 -0.3825531 1.397006 
1 1 1    7   23    5 o   24.636   0.5221  597.006   23.745  579.352   28.343  638.570   43.490   24.049   0.5893   25.223   0.8621 -1.174114 1.044263 
1 1 1    7   23    6 o   66.442   0.9471  4435.32  125.857  4435.32  125.857   0.0000   0.0000   66.442   0.9471  ?   ?       ?      ? 
1 1 1    7   23    7 o   7.8383   0.7584   61.634   11.889   61.634   11.889   0.0000   0.0000   7.8383   0.7584  ?   ?       ?      ? 
1 1 1    7   23    8 o   19.591   0.5777  384.560   22.635  384.560   22.635   0.0000   0.0000   19.591   0.5777  ?   ?       ?      ? 
1 1 1    7   23    9 o   17.242   0.5810  297.889   20.036  297.889   20.036   0.0000   0.0000   17.242   0.5810  ?   ?       ?      ? 
1 1 1    7   23   10 o   20.617   0.5782  425.957   23.842  425.957   23.842   0.0000   0.0000   20.617   0.5782  ?   ?       ?      ? 
1 1 1    7   23   11 o   30.137   0.7636  911.725   46.024  911.725   46.024   0.0000   0.0000   30.137   0.7636  ?   ?       ?      ? 
1 1 1    7   23   12 o   14.427   0.7444  208.913   21.480  208.913   21.480   0.0000   0.0000   14.427   0.7444  ?   ?       ?      ? 
1 1 1    7   23   13 o   11.296   0.6825  131.118   14.626  137.788   18.290  119.286   24.360   11.715   0.7806   10.877   1.1198 0.8377781 1.365021 
1 1 1    7   23   14 o   20.961   0.6137  443.313   24.315  446.934   29.924  436.275   41.717   21.105   0.7089   20.816   1.0020 0.2884254 1.227450 
1 1 1    7   23   15 o   29.022   0.6363  833.542   35.081  804.620   42.969  891.354   60.750   28.305   0.7590   29.739   1.0214 -1.434719 1.272531 
1 1 1    7   23   16 o   54.923   0.8011  2961.41   77.324  2870.25   89.368  3232.88  154.225   53.421   0.8365   56.425   1.3666 -3.004440 1.602295 
1 1 1    7   23   17 o   24.652   0.5953  614.093   25.447  616.955   29.445  605.649   50.580   24.802   0.5936   24.502   1.0322 0.3005505 1.190692 
1 1 1    7   23   18 o   37.168   0.6560  1362.36   42.552  1333.66   49.096  1449.02   85.306   36.455   0.6734   37.880   1.1260 -1.425137 1.311978 
1 1 1    7   23   19 o   20.934   0.5807  428.008   21.128  415.500   24.278  467.031   42.884   20.351   0.5965   21.516   0.9966 -1.164164 1.161441 
1 1 1    7   23   20 o   14.675   0.6368  217.934   15.949  218.711   18.313  215.491   32.457   14.760   0.6203   14.589   1.1124 0.1714258 1.273680 
1 1 1    7   23   21 o   24.527   0.5876  590.635   25.137  575.361   28.962  637.265   50.605   23.941   0.6049   25.113   1.0076 -1.171232 1.175171 
1 1 1    7   23   22 o   25.250   0.6351  637.339   30.354  625.472   37.175  661.079   52.579   24.934   0.7455   25.565   1.0283 -0.6308594 1.270112 
1 1 1    7   23   23 o   17.582   0.6288  304.962   21.217  288.708   26.208  335.875   36.143   16.935   0.7738   18.228   0.9914 -1.292568 1.257645 
1 1 1    7   23   24 o   7.1462   1.0859   53.896   14.373   53.283   17.593   55.126   24.924   7.1302   1.2808   7.1621   1.7540 -0.3195190E-01 2.171809 
1 1 1    7   23   25 o   39.752   0.7388  1576.96   55.298  1532.19   67.219  1670.71   97.264   38.973   0.8624   40.532   1.1998 -1.559227 1.477612 
1 1 1    7   23   26 o   17.293   0.6165  300.505   21.320  300.505   21.320   0.0000   0.0000   17.293   0.6165  ?   ?       ?      ? 
1 1 1    7   23   27 o   18.548   0.6156  345.750   22.835  345.750   22.835   0.0000   0.0000   18.548   0.6156  ?   ?       ?      ? 
1 1 1    7   23   28 f   6.6318   1.0337   44.676   13.711   44.676   13.711   0.0000   0.0000   6.6318   1.0337  ?   ?       ?      ? 
1 1 1    7   23   29 o   11.410   0.7493  122.062   14.326  114.188   16.083  152.308   31.522   10.638   0.7559   12.181   1.2939 -1.543395 1.498506 
1 1 1    7   23   30 o   21.945   0.6613  473.170   27.114  446.955   32.538  532.735   49.047   21.034   0.7735   22.856   1.0729 -1.822689 1.322680 
1 1 1    7   23   31 o   4.7880   1.2599   19.802   16.138   15.637   24.740   22.887   21.291   4.6708   1.8264   4.9052   1.7361 -0.2344151 2.519889 
1 1 1    7   23   32 f   6.7771   1.2722   50.449   17.442   56.443   26.420   45.818   23.222   7.1151   1.8421   6.4392   1.7551 0.6759548 2.544391 
1 1 1    7   23   33 o   4.2328   1.1434   14.808   12.851   7.2131   24.544   17.676   15.083   4.2197   1.7567   4.2460   1.4641 -0.2629662E-01 2.286788 
1 1 1    7   23   34 o   14.599   0.7053  212.876   19.447  238.125   34.353  200.969   23.591   15.160   1.1330   14.038   0.8403 1.122602 1.410573 
1 1 1    7   23   35 o   9.2184   0.9433   94.213   15.423   81.250   26.818  100.620   18.852   8.5480   1.6281   9.8888   0.9532 -1.340760 1.886624 
1 1 1    7   23   36 o   11.410   0.7482  125.077   16.331  173.842   28.701  101.731   19.858   12.907   1.1118   9.9129   1.0016 2.994530 1.496466 
1 1 1    7   23   37 o   7.5288   1.1538   59.711   17.373   0.0000   0.0000   59.711   17.373  ?   ?    7.5288   1.1538      ?      ? 
1 1 1    7   23   38 o   12.667   0.8419  165.895   21.328   0.0000   0.0000  165.895   21.328  ?   ?    12.667   0.8419      ?      ? 
1 1 1    7   23   39 o   2.9955   1.2989   0.5718   14.393   0.0000   0.0000   0.5718   14.393  ?   ?    2.9955   1.2989      ?      ? 
1 1 1    7   23   40 o   7.9843   1.0898   68.512   17.402   0.0000   0.0000   68.512   17.402  ?   ?    7.9843   1.0898      ?      ? 
1 1 1    7   23   41 o   5.8487   1.3659   40.193   15.688   0.0000   0.0000   40.193   15.688  ?   ?    5.8487   1.3659      ?      ? 
1 1 1    7   23   42 o   8.8597   1.0292   85.629   18.237   0.0000   0.0000   85.629   18.237  ?   ?    8.8597   1.0292      ?      ? 
1 1 1    7   24    0 o   15.864   0.4805  245.527   14.093  235.190   16.796  270.111   25.902   15.323   0.5481   16.406   0.7894 -1.083216 0.9610233 
1 1 1    7   24    1 o   26.534   0.5700  705.337   30.246  705.337   30.246   0.0000   0.0000   26.534   0.5700  ?   ?       ?      ? 
1 1 1    7   24    2 o   31.888   0.6105  1019.07   38.934  1019.07   38.934   0.0000   0.0000   31.888   0.6105  ?   ?       ?      ? 
1 1 1    7   24    3 o   42.880   0.7050  1844.09   60.459  1844.09   60.459   0.0000   0.0000   42.880   0.7050  ?   ?       ?      ? 
1 1 1    7   24    4 o   17.460   0.5562  305.433   19.422  305.433   19.422   0.0000   0.0000   17.460   0.5562  ?   ?       ?      ? 
1 1 1    7   24    5 o   31.835   0.6192  1015.85   39.424  1015.85   39.424   0.0000   0.0000   31.835   0.6192  ?   ?       ?      ? 
1 1 1    7   24    6 o   40.412   0.6912  1638.04   55.869  1638.04   55.869   0.0000   0.0000   40.412   0.6912  ?   ?       ?      ? 
1 1 1    7   24    7 o   23.679   0.5770  561.898   27.325  561.898   27.325   0.0000   0.0000   23.679   0.5770  ?   ?       ?      ? 
1 1 1    7   24    8 o   34.415   0.6422  1187.67   44.203  1187.67   44.203   0.0000   0.0000   34.415   0.6422  ?   ?       ?      ? 
1 1 1    7   24    9 o   26.191   0.5353  661.417   25.717  623.709   30.379  756.800   48.315   24.943   0.6090   27.439   0.8804 -2.495577 1.070501 
1 1 1    7   24   10 o   29.762   0.6223  881.816   35.903  857.063   45.196  924.150   59.108   29.218   0.7734   30.305   0.9752 -1.087017 1.244672 
1 1 1    7   24   11 o   8.5723   0.7047   71.298   11.858   57.361   15.238   92.693   18.880   7.5480   1.0094   9.5967   0.9837 -2.048667 1.409453 
1 1 1    7   24   12 o   19.148   0.5764  365.334   21.515  355.204   27.337  381.819   34.874   18.811   0.7266   19.484   0.8949 -0.6729279 1.152772 
1 1 1    7   24   13 o   19.063   0.5828  366.096   21.416  368.252   26.962  362.410   35.250   19.153   0.7039   18.973   0.9290 0.1798038 1.165513 
1 1 1    7   24   14 o   15.032   0.6029  225.377   17.420  220.380   21.698  234.438   29.219   14.812   0.7324   15.253   0.9578 -0.4408445 1.205788 
1 1 1    7   24   15 o   8.2905   0.8374   73.280   12.509   79.059   15.475   62.384   21.248   8.8641   0.8729   7.7169   1.4293 1.147193 1.674814 
1 1 1    7   24   16 o   15.106   0.5710  217.547   15.443  204.170   17.926  256.039   30.409   14.267   0.6283   15.945   0.9536 -1.678003 1.141924 
1 1 1    7   24   17 o   8.5653   0.8184   79.596   11.654   84.477   13.656   66.514   22.357   9.1685   0.7447   7.9621   1.4577 1.206367 1.636890 
1 1 1    7   24   18 o   23.689   0.5728  550.542   23.919  535.213   27.703  595.444   47.412   23.093   0.5998   24.286   0.9761 -1.192663 1.145694 
1 1 1    7   24   19 f   16.321   0.5928  260.458   16.874  252.658   19.424  284.454   34.069   15.865   0.6122   16.777   1.0153 -0.9125385 1.185605 
1 1 1    7   24   20 o   12.143   0.6274  136.175   13.454  123.703   15.413  176.092   27.574   11.093   0.6947   13.193   1.0450 -2.099384 1.254842 
1 1 1    7   24   21 o   8.8380   0.8723   84.707   12.363   88.471   14.199   72.913   25.135   9.3764   0.7572   8.2995   1.5718 1.076840 1.744670 
1 1 1    7   24   22 o   17.086   0.5996  284.811   17.895  275.318   20.600  314.000   36.122   16.557   0.6221   17.616   1.0253 -1.059385 1.199252 
1 1 1    7   24   23 o   11.634   0.7073  136.278   15.893  134.500   19.975  139.345   26.235   11.547   0.8649   11.720   1.1193 -0.1722040 1.414510 
1 1 1    7   24   24 o   26.862   0.6500  725.757   32.923  719.286   40.257  738.826   57.212   26.727   0.7531   26.997   1.0596 -0.2700691 1.299945 
1 1 1    7   24   25 o   9.1782   0.9762   93.675   15.732  105.090   19.374   71.585   26.952   10.191   0.9506   8.1656   1.7054 2.025167 1.952393 
1 1 1    7   24   26 o   11.784   0.7087  139.816   16.702  139.816   16.702   0.0000   0.0000   11.784   0.7087  ?   ?       ?      ? 
1 1 1    7   24   27 o   4.6683   1.3263   22.968   12.966   22.968   12.966   0.0000   0.0000   4.6683   1.3263  ?   ?       ?      ? 
1 1 1    7   24   28 o   33.679   0.6490  1141.92   43.713  1141.92   43.713   0.0000   0.0000   33.679   0.6490  ?   ?       ?      ? 
1 1 1    7   24   29 o   7.5090   1.0056   50.546   12.748   41.760   14.422   81.941   27.262   6.2875   1.1905   8.7305   1.6210 -2.443039 2.011155 
1 1 1    7   24   30 o   23.821   0.6640  565.859   29.613  545.909   35.758  609.411   52.833   23.231   0.7696   24.410   1.0822 -1.178667 1.327937 
1 1 1    7   24   31 o   9.0713   1.0810   88.408   18.979   82.520   28.159   93.309   25.690   8.6815   1.6825   9.4611   1.3577 -0.7796688 2.161983 
1 1 1    7   24   32 o   14.342   0.7358  216.680   19.027  198.313   34.730  224.558   22.744   13.809   1.2576   14.876   0.7645 -1.067012 1.471687 
1 1 1    7   24   33 o   17.380   0.7747  307.230   26.927   0.0000   0.0000  307.230   26.927  ?   ?    17.380   0.7747      ?      ? 
1 1 1    7   24   34 o   7.3372   1.0598   62.627   14.231   47.678   24.876   69.900   17.351   6.4591   1.8379   8.2153   1.0560 -1.756142 2.119668 
1 1 1    7   24   35 f   5.1605   1.0470   31.796   12.917   4.1360   22.969   44.591   15.622   3.9186   1.6689   6.4025   1.2649 -2.483845 2.094087 
1 1 1    7   24   36 o   21.802   0.5349  486.319   23.320  479.403   33.044  493.182   32.915   21.643   0.7634   21.961   0.7494 -0.3179607 1.069728 
1 1 1    7   24   37 o   7.3367   0.8770   60.442   12.119   43.588   17.708   75.288   16.620   6.1885   1.4552   8.4849   0.9794 -2.296403 1.754079 
1 1 1    7   24   38 o   13.030   0.5900  176.697   15.341  190.831   21.765  162.744   21.626   13.567   0.8021   12.493   0.8655 1.074472 1.180036 
1 1 1    7   24   39 o   2.9001   0.9057  -1.7748   10.312   1.1280   15.080  -4.3244   14.133   3.0704   1.3304   2.7297   1.2294 0.3406587 1.811496 
1 1 1    7   24   40 o   3.6351   0.9944   11.453   10.467   17.446   15.190   6.0340   14.443   4.0247   1.4613   3.2455   1.3490 0.7791212 1.988786 
1 1 1    7   24   41 o   5.4676   0.9106   36.773   11.451   10.594   17.020   58.421   15.477   3.6281   1.4817   7.3070   1.0591 -3.678838 1.821258 
1 1 1    7   25    0 o   13.502   0.5355  182.650   14.461  182.650   14.461   0.0000   0.0000   13.502   0.5355  ?   ?       ?      ? 
1 1 1    7   25    1 o   8.8805   0.6073   79.059   10.786   79.059   10.786   0.0000   0.0000   8.8805   0.6073  ?   ?       ?      ? 
1 1 1    7   25    2 o   35.627   0.6410  1272.78   45.670  1272.78   45.670   0.0000   0.0000   35.627   0.6410  ?   ?       ?      ? 
1 1 1    7   25    3 o   20.325   0.5532  413.967   22.487  413.967   22.487   0.0000   0.0000   20.325   0.5532  ?   ?       ?      ? 
1 1 1    7   25    4 o   24.193   0.5098  576.505   22.879  559.168   27.416  616.275   41.523   23.620   0.5804   24.767   0.8383 -1.146618 1.019564 
1 1 1    7   25    5 o   25.886   0.5254  664.130   25.097  651.123   30.017  694.348   45.751   25.488   0.5888   26.285   0.8703 -0.7969036 1.050779 
1 1 1    7   25    6 o   20.872   0.5169  442.199   19.866  450.388   23.946  424.119   35.579   21.200   0.5648   20.544   0.8659 0.6565418 1.033824 
1 1 1    7   25    7 o   23.381   0.5267  546.937   22.627  544.220   27.066  553.244   41.236   23.302   0.5808   23.461   0.8788 -0.1583958 1.053383 
1 1 1    7   25    8 o   25.930   0.5418  672.009   25.652  667.540   30.529  682.745   47.313   25.805   0.5915   26.055   0.9079 -0.2493362 1.083635 
1 1 1    7   25    9 o   32.677   0.5914  1062.90   34.879  1049.37   41.121  1097.58   65.849   32.345   0.6357   33.008   0.9975 -0.6624718 1.182798 
1 1 1    7   25   10 o   3.2784   0.8621   2.7247   8.5356  -8.6380   11.274   17.987   13.066   2.3026   1.0603   4.2541   1.3596 -1.951514 1.724138 
1 1 1    7   25   11 o   17.057   0.5848  294.612   19.357  301.228   24.717  284.120   31.128   17.319   0.7136   16.796   0.9267 0.5234795 1.169591 
1 1 1    7   25   12 o   37.363   0.6884  1391.09   49.545  1349.75   61.790  1465.52   82.914   36.631   0.8434   38.095   1.0883 -1.464176 1.376829 
1 1 1    7   25   13 o   28.275   0.6093  795.124   33.172  772.058   41.352  836.756   55.555   27.726   0.7457   28.823   0.9637 -1.096836 1.218564 
1 1 1    7   25   14 o   14.620   0.5933  214.857   16.810  214.517   21.286  215.421   27.402   14.615   0.7282   14.626   0.9368 -0.1035976E-01 1.186550 
1 1 1    7   25   15 o   45.691   0.7739  2094.81   67.164  2059.76   82.600  2163.22  115.386   45.208   0.9136   46.173   1.2495 -0.9655037 1.547835 
1 1 1    7   25   16 f   24.850   0.5590  595.162   24.759  565.867   28.728  679.741   48.813   23.744   0.6050   25.956   0.9403 -2.212151 1.118095 
1 1 1    7   25   17 o   13.173   0.6135  175.839   14.283  176.974   16.708  172.754   27.531   13.276   0.6292   13.069   1.0533 0.2069187 1.226908 
1 1 1    7   25   18 o   29.241   0.5994  844.156   30.771  825.744   35.610  898.426   61.138   28.677   0.6209   29.806   1.0256 -1.129572 1.198900 
1 1 1    7   25   19 o   12.138   0.6350  145.230   13.581  141.565   15.738  155.920   26.876   11.869   0.6630   12.407   1.0831 -0.5376291 1.269903 
1 1 1    7   25   20 o   16.238   0.5905  253.527   16.865  241.066   19.423  291.699   33.996   15.492   0.6269   16.984   1.0008 -1.491935 1.180922 
1 1 1    7   25   21 o   37.157   0.6508  1348.93   42.277  1303.46   48.694  1488.16   85.206   36.009   0.6761   38.305   1.1122 -2.295956 1.301605 
1 1 1    7   25   22 o   5.6739   1.0531   28.520   10.801   22.384   12.344   48.567   22.313   4.6183   1.2879   6.7295   1.6666 -2.111167 2.106201 
1 1 1    7   25   23 o   10.717   0.7775  108.269   16.000   87.709   19.568  149.741   27.791   9.2991   1.0521   12.135   1.1451 -2.835536 1.555082 
1 1 1    7   25   24 o   4.0009   1.0742   11.971   11.938   15.384   15.963   7.6387   17.984   4.1742   1.5005   3.8276   1.5375 0.3465884 2.148323 
1 1 1    7   25   25 o   9.6261   0.7996   90.897   15.107   75.181   19.301  115.746   24.270   8.5929   1.1231   10.659   1.1384 -2.066482 1.599182 
1 1 1    7   25   26 o   12.575   0.8532  159.919   21.458  159.919   21.458   0.0000   0.0000   12.575   0.8532  ?   ?       ?      ? 
1 1 1    7   25   27 o   5.5978   1.2186   33.289   13.255   33.289   13.255   0.0000   0.0000   5.5978   1.2186  ?   ?       ?      ? 
1 1 1    7   25   28 o   10.421   0.7621  109.745   15.884  109.745   15.884   0.0000   0.0000   10.421   0.7621  ?   ?       ?      ? 
1 1 1    7   25   29 o   11.782   0.7143  140.265   16.833  140.265   16.833   0.0000   0.0000   11.782   0.7143  ?   ?       ?      ? 
1 1 1    7   25   30 o   11.481   0.9541  137.381   21.897  131.748   30.553  143.331   31.399   11.235   1.3597   11.726   1.3389 -0.4909630 1.908249 
1 1 1    7   25   31 o   13.046   0.8550  175.798   22.248  194.320   32.638  159.719   30.408   13.692   1.1919   12.400   1.2261 1.291422 1.709962 
1 1 1    7   25   32 o   11.848   0.7850  143.999   17.171  149.353   31.094  141.650   20.596   11.926   1.3037   11.769   0.8750 0.1561041 1.570100 
1 1 1    7   25   33 o   12.363   0.7137  147.270   16.914  197.477   29.556  122.820   20.625   13.799   1.0709   10.926   0.9438 2.873019 1.427476 
1 1 1    7   25   34 o   12.334   0.7774  164.486   17.419  143.521   30.863  174.288   21.102   11.619   1.3281   13.050   0.8085 -1.431178 1.554865 
1 1 1    7   25   35 o   7.0774   1.0798   57.537   14.016   50.740   25.424   60.505   16.799   6.5629   1.8548   7.5919   1.1064 -1.029044 2.159690 
1 1 1    7   25   36 o   8.9269   0.7324   83.582   13.058   88.703   19.086   79.075   17.905   9.1818   1.0393   8.6721   1.0323 0.5097647 1.464880 
1 1 1    7   25   37 o   4.9781   0.9972   27.273   11.060   42.196   16.282   14.490   15.070   6.0771   1.3721   3.8791   1.4473 2.198035 1.994319 
1 1 1    7   25   38 o   11.388   0.6236  136.021   14.196  140.663   20.069  131.373   20.083   11.592   0.8656   11.184   0.8978 0.4082537 1.247175 
1 1 1    7   25   39 o   3.4086   0.9795   8.3765   10.481   6.1227   15.529   10.262   14.204   3.3288   1.3925   3.4884   1.3778 -0.1596134 1.958936 
1 1 1    7   25   40 o   2.8061   0.8818  -3.0527   10.068   4.7038   14.903  -9.5652   13.655   3.1785   1.3487   2.4337   1.1364 0.7448857 1.763636 
1 1 1    7   26    0 o   15.518   0.4859  236.919   13.795  230.311   16.358  253.185   25.666   15.161   0.5395   15.876   0.8084 -0.7150116 0.9718494 
1 1 1    7   26    1 o   23.451   0.5047  545.837   21.665  537.031   25.774  567.042   39.995   23.149   0.5567   23.753   0.8419 -0.6046448 1.009306 
1 1 1    7   26    2 o   4.9770   0.7955   27.217   7.3261   30.024   8.7106   20.431   13.543   5.4670   0.7967   4.4870   1.3772 0.9799809 1.591035 
1 1 1    7   26    3 o   10.541   0.5326  113.279   10.397  116.240   12.617  107.016   18.350   10.768   0.5859   10.315   0.8895 0.4530621 1.065113 
1 1 1    7   26    4 o   24.862   0.5200  621.743   23.746  623.377   28.451  617.990   43.112   24.937   0.5705   24.788   0.8696 0.1484318 1.040030 
1 1 1    7   26    5 o   35.241   0.5963  1238.67   38.206  1224.59   45.283  1273.44   71.174   34.936   0.6481   35.546   1.0012 -0.6091194 1.192619 
1 1 1    7   26    6 o   13.869   0.5221  200.077   13.346  212.552   16.305  174.758   23.229   14.561   0.5599   13.178   0.8814 1.382657 1.044184 
1 1 1    7   26    7 o   5.7334   0.7581   32.988   8.1399   29.301   10.169   39.562   13.580   5.3067   0.9947   6.1602   1.1443 -0.8535352 1.516233 
1 1 1    7   26    8 o   21.788   0.5136  470.130   20.734  459.447   24.863  494.522   37.571   21.404   0.5808   22.171   0.8473 -0.7667274 1.027246 
1 1 1    7   26    9 o   9.3480   0.5864   88.405   10.374   89.565   12.799   86.184   17.710   9.4465   0.6775   9.2495   0.9574 0.1969662 1.172809 
1 1 1    7   26   10 o   33.132   0.6490  1109.72   41.507  1123.81   52.449  1086.10   67.898   33.444   0.7841   32.821   1.0344 0.6232338 1.298008 
1 1 1    7   26   11 o   36.844   0.6809  1361.46   48.426  1344.23   60.798  1391.38   80.091   36.562   0.8314   37.127   1.0786 -0.5651779 1.361875 
1 1 1    7   26   12 o   15.735   0.5774  244.286   17.868  224.488   22.909  275.034   28.550   14.943   0.7665   16.528   0.8637 -1.585001 1.154794 
1 1 1    7   26   13 o   3.6539   0.9684   10.346   9.4933   11.964   12.210   7.8734   15.097   3.6895   1.3137   3.6183   1.4232 0.7113075E-01 1.936839 
1 1 1    7   26   14 o   5.5245   0.8793   32.697   9.8742   44.236   13.532   19.559   14.440   6.6160   1.0227   4.4330   1.4306 2.183036 1.758587 
1 1 1    7   26   15 o   14.634   0.6019  217.013   16.995  220.594   21.483  211.023   27.784   14.812   0.7252   14.457   0.9609 0.3546476 1.203846 
1 1 1    7   26   16 o   32.881   0.6105  1065.49   35.585  1038.24   41.371  1142.96   69.763   32.150   0.6434   33.613   1.0378 -1.462692 1.221029 
1 1 1    7   26   17 o   24.616   0.5626  586.108   24.665  559.250   28.628  663.478   48.589   23.601   0.6065   25.632   0.9478 -2.030901 1.125281 
1 1 1    7   26   18 o   19.776   0.5560  375.161   19.667  354.031   22.839  435.765   38.680   18.777   0.6082   20.774   0.9310 -1.997435 1.112002 
1 1 1    7   26   19 o   14.015   0.5769  182.680   14.627  164.629   16.991  234.366   28.750   12.798   0.6638   15.231   0.9438 -2.432780 1.153843 
1 1 1    7   26   20 o   13.815   0.6253  192.462   15.108  192.291   17.538  192.957   29.748   13.834   0.6339   13.797   1.0781 0.3759098E-01 1.250638 
1 1 1    7   26   21 o   26.165   0.5792  662.164   26.658  633.067   30.736  750.502   53.554   25.101   0.6122   27.229   0.9834 -2.127527 1.158421 
1 1 1    7   26   22 o   29.969   0.5986  867.136   31.508  826.919   36.284  990.463   63.539   28.680   0.6326   31.258   1.0164 -2.577934 1.197132 
1 1 1    7   26   23 o   13.193   0.6952  169.865   17.561  155.383   21.514  198.772   30.396   12.401   0.8675   13.985   1.0867 -1.583998 1.390491 
1 1 1    7   26   24 f   11.178   0.7730  126.592   16.421  125.160   20.239  129.351   28.091   11.117   0.9103   11.239   1.2497 -0.1224232 1.546043 
1 1 1    7   26   25 o   7.8478   0.9616   66.972   14.117   76.318   18.361   53.458   22.079   8.6586   1.0603   7.0370   1.6044 1.621569 1.923104 
1 1 1    7   26   26 o   5.9475   1.1029   38.703   13.287   42.729   17.446   33.142   20.502   6.3105   1.4170   5.5844   1.6906 0.7261810 2.205872 
1 1 1    7   26   27 o   5.9626   1.1391   37.554   13.089   37.554   13.089   0.0000   0.0000   5.9626   1.1391  ?   ?       ?      ? 
1 1 1    7   26   28 o   23.612   0.7564  564.494   35.721  564.494   35.721   0.0000   0.0000   23.612   0.7564  ?   ?       ?      ? 
1 1 1    7   26   29 o   5.1348   1.5385   28.366   17.044   28.366   17.044   0.0000   0.0000   5.1348   1.5385  ?   ?       ?      ? 
1 1 1    7   26   30 o   10.891   0.9817  124.658   21.361  124.299   29.534  125.052   30.933   10.887   1.3565   10.895   1.4195 -0.8823395E-02 1.963436 
1 1 1    7   26   31 o   6.6958   1.0921   57.987   14.478   22.544   27.188   72.017   17.106   5.0379   1.9294   8.3537   1.0238 -3.315728 2.184226 
1 1 1    7   26   32 o   20.917   0.6953  466.785   26.804  408.368   46.451  495.948   32.820   19.764   1.1751   22.070   0.7435 -2.305765 1.390581 
1 1 1    7   26   33 o   3.6008   1.0565   6.2416   12.179  -4.5181   22.538   10.680   14.475   3.5418   1.5770   3.6598   1.4063 -0.1180203 2.112960 
1 1 1    7   26   34 o   13.401   0.7019  180.612   17.765  206.433   31.490  168.557   21.516   14.005   1.1243   12.796   0.8407 1.208371 1.403838 
1 1 1    7   26   35 o   14.435   0.5670  215.097   16.365  211.928   23.319  218.173   22.972   14.323   0.8140   14.546   0.7896 -0.2232571 1.134081 
1 1 1    7   26   36 o   7.6114   0.8141   61.684   12.325   70.875   18.498   54.347   16.528   8.1218   1.1388   7.1011   1.1638 1.020667 1.628277 
1 1 1    7   26   37 o   6.7849   0.9000   51.799   11.857   47.065   17.463   55.849   16.151   6.3766   1.4070   7.1933   1.1226 -0.8167505 1.799993 
1 1 1    7   26   38 o   9.6257   0.6789   99.375   13.006   91.837   18.770  106.338   18.039   9.2361   1.0161   10.015   0.9006 -0.7791576 1.357743 
1 1 1    7   26   39 o   3.9118   1.0100   16.115   10.730   8.1030   15.776   23.012   14.637   3.4212   1.4150   4.4025   1.4417 -0.9812627 2.020062 
1 1 1    7   27    0 o   19.256   0.4817  356.996   17.053  335.531   20.164  410.906   31.955   18.294   0.5511   20.218   0.7903 -1.923832 0.9634320 
1 1 1    7   27    1 o   28.126   0.5347  786.677   27.329  775.567   32.359  814.316   51.038   27.810   0.5818   28.441   0.8973 -0.6313648 1.069365 
1 1 1    7   27    2 o   3.0171   0.8295   5.3603   6.5700   4.4031   7.7284   7.8548   12.476   2.6378   1.0237   3.3964   1.3055 -0.7585847 1.659022 
1 1 1    7   27    3 f   13.162   0.4973  172.192   12.244  169.099   14.820  178.843   21.732   12.987   0.5706   13.338   0.8147 -0.3508930 0.9946277 
1 1 1    7   27    4 o   28.792   0.5481  837.607   28.750  844.541   34.294  821.207   52.740   29.021   0.5908   28.562   0.9233 0.4596996 1.096132 
1 1 1    7   27    5 o   26.534   0.5354  711.250   26.004  717.461   31.128  696.902   47.309   26.750   0.5818   26.317   0.8988 0.4336758 1.070707 
1 1 1    7   27    6 f   10.127   0.5481  104.860   10.438  108.716   12.881   97.487   17.811   10.411   0.6186   9.8420   0.9049 0.5691242 1.096126 
1 1 1    7   27    7 o   27.553   0.5374  751.266   27.356  733.396   32.718  792.786   49.870   27.040   0.6050   28.065   0.8885 -1.024630 1.074893 
1 1 1    7   27    8 o   20.421   0.5049  414.461   19.246  406.720   23.247  431.327   34.314   20.137   0.5772   20.704   0.8287 -0.5673065 1.009887 
1 1 1    7   27    9 f   10.523   0.5689  114.327   11.198  120.281   13.811  102.906   19.129   10.946   0.6309   10.100   0.9470 0.8458805 1.137875 
1 1 1    7   27   10 f   15.850   0.5607  252.085   17.527  248.570   22.887  257.071   27.255   15.724   0.7278   15.975   0.8530 -0.2507467 1.121319 
1 1 1    7   27   11 o   25.890   0.5980  676.415   30.111  680.524   38.423  669.874   48.476   26.015   0.7385   25.766   0.9407 0.2486229 1.195936 
1 1 1    7   27   12 f   11.880   0.6983  141.041   16.503  160.010   24.887  126.155   22.047   12.586   0.9887   11.175   0.9864 1.410182 1.396612 
1 1 1    7   27   13 o   21.903   0.5800  482.806   24.519  481.657   30.856  484.775   40.386   21.888   0.7049   21.918   0.9213 -0.2953529E-01 1.160005 
1 1 1    7   27   14 o   4.1959   0.9895   17.194   9.6944   19.188   12.399   14.058   15.549   4.3265   1.3158   4.0653   1.4781 0.2611423 1.978948 
1 1 1    7   27   15 o   22.638   0.5654  525.331   22.786  536.941   26.875  495.641   42.977   23.129   0.5810   22.148   0.9702 0.9810867 1.130886 
1 1 1    7   27   16 o   20.032   0.5378  393.385   19.629  379.165   23.171  429.517   36.936   19.433   0.5962   20.631   0.8951 -1.198324 1.075504 
1 1 1    7   27   17 o   13.204   0.5748  164.585   13.947  149.463   16.400  204.090   26.507   12.194   0.6725   14.215   0.9324 -2.021100 1.149602 
1 1 1    7   27   18 o   12.126   0.5897  135.281   13.061  118.844   15.230  180.980   25.394   10.870   0.7006   13.381   0.9489 -2.511586 1.179463 
1 1 1    7   27   19 o   8.9435   0.7646   83.217   11.879   85.467   13.850   76.958   23.103   9.2118   0.7518   8.6753   1.3316 0.5365229 1.529108 
1 1 1    7   27   20 o   32.138   0.6147  1013.73   34.767  982.562   40.215  1105.95   69.181   31.260   0.6432   33.016   1.0477 -1.756227 1.229372 
1 1 1    7   27   21 o   27.591   0.5864  742.316   28.518  714.762   32.967  824.240   56.844   26.665   0.6182   28.516   0.9967 -1.851055 1.172823 
1 1 1    7   27   22 o   12.805   0.6756  171.957   14.741  177.699   17.058  155.021   29.297   13.289   0.6418   12.320   1.1890 0.9691010 1.351154 
1 1 1    7   27   23 o   5.2461   1.0664   30.244   11.110   33.008   12.801   21.809   22.364   5.5831   1.1832   4.9092   1.7745 0.6739054 2.132799 
1 1 1    7   27   24 o   17.422   0.6564  303.928   21.775  295.190   26.784  320.961   37.396   17.093   0.7835   17.751   1.0534 -0.6575413 1.312794 
1 1 1    7   27   25 o   9.9315   0.8476  101.139   15.839  101.024   19.380  101.369   27.487   9.9661   0.9723   9.8969   1.3887 0.6926346E-01 1.695241 
1 1 1    7   27   26 o   17.993   0.6534  325.116   22.229  316.639   27.153  342.344   38.708   17.689   0.7675   18.297   1.0578 -0.6073551 1.306887 
1 1 1    7   27   27 o   9.5759   0.9979   93.826   19.112   93.826   19.112   0.0000   0.0000   9.5759   0.9979  ?   ?       ?      ? 
1 1 1    7   27   28 o   18.198   0.7720  336.169   28.099  336.169   28.099   0.0000   0.0000   18.198   0.7720  ?   ?       ?      ? 
1 1 1    7   27   29 o   6.5468   1.3663   46.565   17.312   46.565   17.312   0.0000   0.0000   6.5468   1.3663  ?   ?       ?      ? 
1 1 1    7   27   30 o   11.604   1.3387  142.255   31.069   0.0000   0.0000  142.255   31.069  ?   ?    11.604   1.3387      ?      ? 
1 1 1    7   27   31 o   11.454   0.7869  129.585   16.963  158.185   30.639  116.944   20.369   12.257   1.2499   10.650   0.9563 1.606587 1.573735 
1 1 1    7   27   32 o   4.8618   1.1943   23.183   13.795   32.712   23.094   17.898   17.200   5.4287   1.8125   4.2950   1.5557 1.133669 2.388555 
1 1 1    7   27   33 o   11.293   0.8347  142.273   17.315  113.191   29.075  158.255   21.553   10.205   1.4246   12.381   0.8704 -2.175977 1.669473 
1 1 1    7   27   34 o   13.912   0.7104  203.554   18.596  204.244   32.186  203.208   22.783   13.809   1.1654   14.015   0.8128 -0.2057829 1.420836 
1 1 1    7   27   35 o   11.257   0.6281  132.935   14.084  126.117   20.483  139.049   19.396   10.956   0.9348   11.558   0.8391 -0.6023159 1.256118 
1 1 1    7   27   36 o   5.7895   0.9715   38.670   11.055   41.082   16.321   36.624   15.028   5.9474   1.3960   5.6316   1.3515 0.3157630 1.943028 
1 1 1    7   27   37 o   4.0985   1.0185   18.693   10.525   13.821   15.871   22.518   14.063   3.7993   1.4691   4.3976   1.4110 -0.5983832 2.036991 
1 1 1    7   27   38 o   14.551   0.5699  224.078   16.478  196.102   23.275  252.194   23.333   13.588   0.8565   15.513   0.7520 -1.925511 1.139766 
1 1 1    7   28    0 o   19.610   0.5066  392.708   17.675  400.585   20.826  372.425   33.420   19.989   0.5209   19.231   0.8689 0.7586803 1.013118 
1 1 1    7   28    1 f   12.833   0.5126  167.585   11.795  170.289   13.948  160.797   22.098   13.032   0.5352   12.635   0.8745 0.3969326 1.025241 
1 1 1    7   28    2 o   6.4233   0.6557   36.690   7.8333   29.002   9.2298   56.484   14.811   5.3663   0.8600   7.4803   0.9900 -2.114039 1.311359 
1 1 1    7   28    3 o   18.803   0.4868  347.996   17.006  336.350   20.394  374.582   30.813   18.312   0.5568   19.294   0.7985 -0.9816513 0.9735157 
1 1 1    7   28    4 o   8.0958   0.5751   64.798   8.8474   62.337   10.833   69.727   15.333   7.8767   0.6876   8.3149   0.9220 -0.4381733 1.150203 
1 1 1    7   28    5 o   7.9385   0.5857   61.463   8.9452   56.656   11.040   70.650   15.263   7.5066   0.7354   8.3703   0.9117 -0.8637586 1.171317 
1 1 1    7   28    6 o   24.764   0.5322  627.673   24.098  644.660   28.966  589.480   43.433   25.348   0.5714   24.181   0.8981 1.167698 1.064438 
1 1 1    7   28    7 o   2.9540   0.7947   5.4800   6.9001   10.548   8.8640  -2.3138   10.992   3.3353   1.1228   2.5727   1.1250 0.7625771 1.589470 
1 1 1    7   28    8 o   16.290   0.5062  268.776   15.444  272.584   18.869  261.045   26.883   16.482   0.5724   16.099   0.8349 0.3834743 1.012322 
1 1 1    7   28    9 o   41.340   0.7162  1734.68   57.198  1755.46   72.354  1700.04   93.395   41.731   0.8669   40.949   1.1404 0.7827148 1.432487 
1 1 1    7   28   10 o   23.748   0.5722  563.565   26.716  544.968   34.487  591.472   42.247   23.275   0.7408   24.220   0.8721 -0.9450817 1.144319 
1 1 1    7   28   11 o   23.561   0.5791  558.107   26.711  553.807   34.362  564.671   42.460   23.464   0.7322   23.658   0.8973 -0.1943073 1.158186 
1 1 1    7   28   12 o   18.527   0.5561  341.214   20.167  325.317   25.724  366.564   32.485   17.986   0.7151   19.069   0.8518 -1.083654 1.112160 
1 1 1    7   28   13 o   29.275   0.6161  860.224   34.761  848.979   43.547  879.971   57.710   29.045   0.7496   29.506   0.9779 -0.4602489 1.232211 
1 1 1    7   28   14 o   34.337   0.6468  1165.83   42.863  1101.86   53.331  1282.55   72.038   33.071   0.8063   35.604   1.0117 -2.532993 1.293675 
1 1 1    7   28   15 o   18.816   0.5454  350.556   18.638  342.590   22.017  370.698   35.009   18.471   0.5960   19.160   0.9136 -0.6894035 1.090797 
1 1 1    7   28   16 f   12.769   0.6010  173.151   13.830  186.884   16.722  143.420   24.604   13.639   0.6130   11.899   1.0339 1.740690 1.201976 
1 1 1    7   28   17 o   20.561   0.5369  411.363   20.122  391.951   23.707  461.380   38.054   19.752   0.6001   21.370   0.8904 -1.618483 1.073729 
1 1 1    7   28   18 o   17.434   0.5420  287.721   17.255  263.621   20.219  352.307   33.100   16.195   0.6243   18.673   0.8863 -2.478153 1.084087 
1 1 1    7   28   19 o   27.367   0.6020  755.070   28.809  753.609   33.433  759.284   56.775   27.382   0.6105   27.353   1.0378 0.2887154E-01 1.204066 
1 1 1    7   28   20 o   8.1057   0.7914   65.612   11.366   64.106   13.227   69.863   22.225   7.9653   0.8303   8.2461   1.3476 -0.2808452 1.582832 
1 1 1    7   28   21 f   21.230   0.5799  446.211   21.671  436.276   25.117  475.153   42.867   20.828   0.6030   21.632   0.9908 -0.8039303 1.159876 
1 1 1    7   28   22 o   7.4817   0.9623   65.743   11.844   73.008   13.798   45.406   23.086   8.4981   0.8118   6.4653   1.7449 2.032794 1.924507 
1 1 1    7   28   23 f   22.643   0.5794  501.096   23.066  482.607   26.633  556.593   46.141   21.896   0.6082   23.390   0.9863 -1.493969 1.158749 
1 1 1    7   28   24 o   13.155   0.6969  169.784   17.710  152.900   21.923  201.495   30.045   12.271   0.8933   14.040   1.0700 -1.769202 1.393886 
1 1 1    7   28   25 o   6.8830   1.0741   54.445   14.312   64.581   17.980   36.917   23.645   7.9229   1.1347   5.8432   1.8242 2.079705 2.148265 
1 1 1    7   28   26 o   14.696   0.7271  229.763   19.745  245.873   24.275  198.264   33.944   15.565   0.7798   13.828   1.2274 1.737168 1.454170 
1 1 1    7   28   27 o   4.0017   1.5181   13.023   16.731   13.023   16.731   0.0000   0.0000   4.0017   1.5181  ?   ?       ?      ? 
1 1 1    7   28   28 o   9.1601   1.0627   86.754   19.469   86.754   19.469   0.0000   0.0000   9.1601   1.0627  ?   ?       ?      ? 
1 1 1    7   28   29 o   18.565   1.1036  358.214   40.978  358.214   40.978   0.0000   0.0000   18.565   1.1036  ?   ?       ?      ? 
1 1 1    7   28   30 o   13.857   0.8372  203.342   22.949  183.659   33.867  220.053   31.206   13.173   1.2855   14.541   1.0730 -1.368432 1.674469 
1 1 1    7   28   31 o   9.2725   0.9835   99.167   15.372   80.529   28.332  106.943   18.299   8.3647   1.7498   10.180   0.8988 -1.815608 1.967097 
1 1 1    7   28   32 o   4.2721   1.2069   12.584   15.943   3.1851   22.038   22.904   23.093   3.7621   1.6192   4.7822   1.7901 -1.020131 2.413820 
1 1 1    7   28   33 o   8.6785   1.1993   90.815   19.857  102.044   25.968   75.005   30.814   9.6318   1.3481   7.7252   1.9840 1.906580 2.398665 
1 1 1    7   28   34 o   8.9019   0.9685   91.674   15.650   78.350   25.899   99.337   19.642   8.1267   1.6498   9.6771   1.0149 -1.550367 1.936964 
1 1 1    7   28   35 o   3.1604   0.9580   2.7743   10.831   3.4286   15.096   2.0802   15.549   3.1761   1.3529   3.1447   1.3568 0.3139400E-01 1.916000 
1 1 1    7   28   36 o   9.3881   0.7181   95.936   13.242   76.878   18.774  114.809   18.682   8.3763   1.1206   10.400   0.8982 -2.023619 1.436159 
1 1 1    7   28   37 o   16.640   0.5469  291.326   18.200  288.907   25.820  293.714   25.658   16.565   0.7793   16.715   0.7675 -0.1498871 1.093823 
1 1 1    7   29    0 o   13.868   0.4968  186.327   12.320  178.272   14.342  209.008   24.067   13.332   0.5379   14.404   0.8354 -1.072627 0.9935864 
1 1 1    7   29    1 o   12.635   0.5118  158.946   11.589  157.005   13.603  164.083   22.130   12.511   0.5437   12.759   0.8672 -0.2481880 1.023560 
1 1 1    7   29    2 o   9.4375   0.5782   93.507   9.6288   98.347   11.395   81.421   18.007   9.8996   0.5755   8.9754   1.0031 0.9241724 1.156491 
1 1 1    7   29    3 o   17.399   0.4958  302.592   15.896  299.910   19.041  308.762   28.876   17.290   0.5506   17.508   0.8246 -0.2180405 0.9915899 
1 1 1    7   29    4 o   14.086   0.5100  204.320   13.180  212.203   15.933  187.241   23.454   14.544   0.5478   13.629   0.8604 0.9144773 1.019994 
1 1 1    7   29    5 o   12.368   0.5033  152.243   11.775  149.089   14.402  158.601   20.450   12.187   0.5909   12.548   0.8149 -0.3613119 1.006538 
1 1 1    7   29    6 o   13.999   0.5014  199.083   13.163  203.070   16.127  191.123   22.785   14.225   0.5668   13.773   0.8271 0.4520741 1.002730 
1 1 1    7   29    7 o   13.177   0.4974  171.839   12.496  165.844   15.369  183.535   21.468   12.853   0.5979   13.500   0.7951 -0.6477747 0.9947819 
1 1 1    7   29    8 o   7.6617   0.6041   58.559   8.9824   56.708   11.322   61.704   14.756   7.5068   0.7541   7.8166   0.9439 -0.3098273 1.208138 
1 1 1    7   29    9 o   2.6828   0.8096  -0.1583   7.6755   0.9298   11.067  -1.1667   10.654   2.7718   1.1684   2.5938   1.1211 0.1780338 1.619273 
1 1 1    7   29   10 o   3.4321   0.8946   8.9420   8.2671   13.630   11.869   4.5240   11.522   3.8045   1.2992   3.0596   1.2301 0.7449503 1.789138 
1 1 1    7   29   11 o   10.326   0.6217  108.332   12.729  114.934   17.259  100.457   18.850   10.680   0.8080   9.9715   0.9452 0.7090349 1.243456 
1 1 1    7   29   12 o   7.5901   0.6960   58.357   10.491   59.078   14.079   57.457   15.732   7.6483   0.9204   7.5320   1.0444 0.1163011 1.392048 
1 1 1    7   29   13 o   3.2924   0.9057   6.7266   8.5998   4.2669   11.792   9.5209   12.569   3.0681   1.2406   3.5167   1.3198 -0.4486573 1.811337 
1 1 1    7   29   14 o   31.779   0.6399  1021.61   39.007  1024.42   48.764  1016.62   64.999   31.887   0.7646   31.671   1.0261 0.2160587 1.279706 
1 1 1    7   29   15 o   41.264   0.6600  1668.32   48.853  1603.74   57.051  1845.84   94.587   39.912   0.7147   42.617   1.1097 -2.705006 1.319968 
1 1 1    7   29   16 o   21.128   0.5615  453.629   21.195  458.011   24.973  442.345   40.077   21.352   0.5848   20.904   0.9586 0.4487152 1.122921 
1 1 1    7   29   17 o   27.297   0.6002  772.358   28.785  795.496   33.779  711.003   55.007   28.132   0.6004   26.461   1.0394 1.670807 1.200314 
1 1 1    7   29   18 o   4.3809   0.9692   19.862   9.3180   21.692   11.632   16.583   15.568   4.5320   1.2450   4.2298   1.4858 0.3022718 1.938440 
1 1 1    7   29   19 o   20.930   0.5549  431.260   20.781  418.124   24.271  467.336   40.222   20.391   0.5951   21.469   0.9367 -1.078413 1.109800 
1 1 1    7   29   20 o   3.8941   0.9809   13.952   9.8085   18.926   11.592   1.4133   18.403   4.2612   1.2670   3.5271   1.4978 0.7341447 1.961834 
1 1 1    7   29   21 o   33.302   0.6263  1096.98   36.590  1068.19   42.299  1182.57   72.925   32.561   0.6495   34.042   1.0711 -1.481148 1.252661 
1 1 1    7   29   22 o   17.405   0.5979  305.578   18.249  303.933   21.196  310.292   35.874   17.372   0.6101   17.439   1.0286 -0.6697464E-01 1.195896 
1 1 1    7   29   23 o   22.328   0.5733  485.000   22.652  462.747   26.202  550.835   45.069   21.424   0.6115   23.231   0.9700 -1.807398 1.146673 
1 1 1    7   29   24 o   8.2805   0.7843   66.201   11.730   60.881   13.660   81.139   22.891   7.7303   0.8836   8.8308   1.2961 -1.100532 1.568590 
1 1 1    7   29   25 o   16.801   0.6536  285.128   21.027  277.076   26.048  300.189   35.625   16.514   0.7887   17.088   1.0424 -0.5746040 1.307116 
1 1 1    7   29   26 o   10.727   0.7638  116.100   15.807  108.765   19.642  129.584   26.630   10.296   0.9539   11.158   1.1933 -0.8625393 1.527681 
1 1 1    7   29   27 o   11.677   0.7365  135.225   16.662  119.178   20.688  164.849   28.110   10.761   0.9613   12.594   1.1160 -1.832944 1.472948 
1 1 1    7   29   28 o   13.956   0.8090  199.073   22.581  199.073   22.581   0.0000   0.0000   13.956   0.8090  ?   ?       ?      ? 
1 1 1    7   29   29 o   10.285   0.9233  110.279   18.774  136.306   28.735   90.894   24.799   11.341   1.2668   9.2290   1.3435 2.112379 1.846562 
1 1 1    7   29   30 o   6.6989   1.2123   52.495   16.353   47.115   24.159   57.045   22.216   6.3343   1.8142   7.0635   1.6086 -0.7292137 2.424631 
1 1 1    7   29   31 o   6.5968   1.0753   45.767   12.635   60.692   24.738   40.499   14.697   7.1528   1.7448   6.0409   1.2574 1.111937 2.150672 
1 1 1    7   29   32 o   6.6131   1.0410   50.715   12.552   47.679   23.515   51.925   14.844   6.2411   1.7906   6.9851   1.0625 -0.7439775 2.082095 
1 1 1    7   29   33 o   3.7582   1.0474   9.9072   12.754 -10.3138   21.573   20.771   15.813   3.1737   1.4633   4.3427   1.4990 -1.169027 2.094800 
1 1 1    7   29   34 o   2.9473   0.9202  -1.1427   10.670  -3.8289   15.159   1.4955   15.023   2.8323   1.2747   3.0622   1.3274 -0.2299545 1.840314 
1 1 1    7   29   35 o   4.9199   1.0029   28.326   11.295   14.140   15.879   42.852   16.068   3.8089   1.4704   6.0308   1.3641 -2.221910 2.005738 
1 1 1    7   29   36 o   11.825   0.6337  150.182   14.953  155.536   20.732  144.378   21.587   12.078   0.8582   11.572   0.9327 0.5061607 1.267457 
1 1 1    7   30    0 o   14.543   0.5334  225.552   13.290  239.402   15.536  187.776   25.658   15.451   0.5028   13.636   0.9408 1.815065 1.066753 
1 1 1    7   30    1 o   34.819   0.6005  1214.03   37.336  1204.11   43.776  1240.49   71.509   34.623   0.6322   35.016   1.0211 -0.3935699 1.200948 
1 1 1    7   30    2 o   18.285   0.5107  341.901   16.786  349.436   19.916  323.414   31.195   18.663   0.5336   17.907   0.8710 0.7559528 1.021432 
1 1 1    7   30    3 o   26.397   0.5184  675.729   25.229  638.821   29.934  766.248   46.879   25.225   0.5933   27.569   0.8502 -2.343893 1.036800 
1 1 1    7   30    4 f   16.558   0.4869  267.512   15.044  254.083   18.044  298.132   27.246   15.911   0.5670   17.205   0.7918 -1.294315 0.9738960 
1 1 1    7   30    5 o   8.9592   0.5714   81.773   9.6083   83.581   11.788   78.194   16.585   9.1204   0.6463   8.7980   0.9425 0.3224478 1.142809 
1 1 1    7   30    6 o   13.028   0.5030  170.228   12.406  169.184   15.236  172.281   21.370   12.981   0.5869   13.075   0.8172 -0.9393215E-01 1.006071 
1 1 1    7   30    7 o   24.591   0.5264  611.855   23.898  617.206   28.799  600.022   42.828   24.795   0.5807   24.386   0.8781 0.4088917 1.052784 
1 1 1    7   30    8 o   15.966   0.4935  253.275   14.996  246.519   18.439  266.477   25.774   15.669   0.5884   16.264   0.7924 -0.5950184 0.9869462 
1 1 1    7   30    9 o   28.461   0.5969  816.304   33.358  813.160   43.208  820.943   52.482   28.417   0.7603   28.506   0.9205 -0.8953667E-01 1.193896 
1 1 1    7   30   10 o   7.9386   0.6691   63.690   10.603   58.434   14.784   69.257   15.215   7.5991   0.9728   8.2781   0.9190 -0.6790786 1.338202 
1 1 1    7   30   11 o   11.352   0.5827  130.113   13.185  131.274   17.963  128.757   19.414   11.411   0.7870   11.293   0.8596 0.1187000 1.165475 
1 1 1    7   30   12 o   9.9724   0.5990   99.022   11.861   85.405   15.802  116.593   17.950   9.1965   0.8591   10.748   0.8350 -1.551665 1.198078 
1 1 1    7   30   13 o   31.084   0.6262  975.209   37.594  971.777   47.348  981.063   61.838   31.052   0.7624   31.116   0.9937 -0.6385231E-01 1.252442 
1 1 1    7   30   14 o   9.0748   0.7001   87.563   12.068  103.326   15.829   65.680   18.650   10.121   0.7819   8.0282   1.1615 2.093124 1.400212 
1 1 1    7   30   15 o   21.534   0.5455  468.549   21.298  469.451   25.285  466.346   39.516   21.611   0.5850   21.458   0.9208 0.1531315 1.090914 
1 1 1    7   30   16 o   29.381   0.6007  884.912   31.286  899.453   36.762  846.715   59.580   29.903   0.6147   28.859   1.0323 1.043739 1.201418 
1 1 1    7   30   17 o   8.1060   0.7258   68.238   10.786   70.571   13.028   63.151   19.234   8.3598   0.7792   7.8522   1.2248 0.5075293 1.451614 
1 1 1    7   30   18 o   22.809   0.5591  525.892   22.898  526.007   26.999  525.599   43.215   22.867   0.5904   22.751   0.9497 0.1157360 1.118279 
1 1 1    7   30   19 o   21.528   0.5986  472.675   24.634  480.789   30.783  458.225   41.081   21.829   0.7051   21.227   0.9676 0.6018009 1.197283 
1 1 1    7   30   20 o   22.009   0.5676  483.688   22.255  475.676   26.010  505.583   42.998   21.734   0.5984   22.284   0.9648 -0.5494213 1.135287 
1 1 1    7   30   21 f   20.241   0.5920  421.932   20.805  428.218   24.169  403.949   40.880   20.615   0.5862   19.867   1.0288 0.7479343 1.184097 
1 1 1    7   30   22 o   24.455   0.5888  598.474   25.191  588.474   29.148  627.986   50.073   24.153   0.6034   24.757   1.0113 -0.6039982 1.177633 
1 1 1    7   30   23 o   14.383   0.6200  210.670   15.593  210.381   18.109  211.498   30.661   14.432   0.6274   14.335   1.0695 0.9739113E-01 1.239932 
1 1 1    7   30   24 o   14.559   0.5788  197.117   15.176  175.622   17.556  260.663   30.186   13.171   0.6665   15.947   0.9465 -2.775825 1.157573 
1 1 1    7   30   25 o   6.2914   1.0379   40.038   12.884   25.319   16.213   65.260   21.223   4.8467   1.5101   7.7361   1.4242 -2.889368 2.075742 
1 1 1    7   30   26 o   7.5898   0.9298   59.113   13.537   50.264   17.048   74.214   22.271   6.8053   1.3000   8.3743   1.3297 -1.569086 1.859583 
1 1 1    7   30   27 o   3.6475   1.0544   7.2285   12.164   10.632   15.461   1.6998   19.705   3.7259   1.4474   3.5692   1.5336 0.1566725 2.108783 
1 1 1    7   30   28 o   11.731   0.8865  141.916   20.798  141.916   20.798   0.0000   0.0000   11.731   0.8865  ?   ?       ?      ? 
1 1 1    7   30   29 o   19.253   0.7608  391.480   29.161  361.262   42.013  419.571   40.507   18.478   1.1368   20.028   1.0112 -1.550539 1.521529 
1 1 1    7   30   30 o   6.0161   1.2198   44.246   15.632   35.889   24.379   50.080   20.371   5.4942   1.8621   6.5379   1.5763 -1.043723 2.439678 
1 1 1    7   30   31 o   9.6094   0.9138  101.153   17.534  104.198   25.658   98.485   24.016   9.7272   1.3189   9.4917   1.2651 0.2355518 1.827560 
1 1 1    7   30   32 f   3.7627   0.9859   13.607   10.850 -12.1023   22.300   21.582   12.420   3.1653   1.4693   4.3601   1.3149 -1.194787 1.971768 
1 1 1    7   30   33 o   8.2970   0.9612   78.208   14.990   81.387   24.707   76.356   18.856   8.2392   1.5564   8.3548   1.1285 -0.1156416 1.922469 
1 1 1    7   30   34 o   8.7825   0.7508   84.191   13.107   73.293   18.294   95.685   18.787   8.1557   1.1215   9.4094   0.9983 -1.253708 1.501515 
1 1 1    7   30   35 o   4.9556   1.0255   29.986   11.319   19.331   15.811   41.190   16.213   4.0976   1.4904   5.8136   1.4091 -1.715991 2.051037 
1 1 1    7   31    0 o   31.597   0.5812  1012.78   32.366  1020.00   37.806  992.979   62.627   31.870   0.5931   31.323   0.9997 0.5466385 1.162398 
1 1 1    7   31    1 o   23.907   0.5158  566.293   22.283  554.724   26.245  596.167   42.175   23.508   0.5582   24.306   0.8676 -0.7976627 1.031667 
1 1 1    7   31    2 f   22.082   0.5151  485.927   20.554  479.563   24.253  502.147   38.722   21.858   0.5548   22.306   0.8680 -0.4483318 1.030127 
1 1 1    7   31    3 o   21.777   0.5163  478.949   20.359  481.124   24.162  473.622   37.807   21.893   0.5518   21.661   0.8727 0.2322655 1.032510 
1 1 1    7   31    4 o   25.129   0.5238  629.733   24.106  620.812   28.708  651.064   44.392   24.864   0.5773   25.394   0.8741 -0.5298080 1.047518 
1 1 1    7   31    5 o   7.9689   0.6363   67.090   9.2187   71.982   11.192   56.764   16.259   8.4604   0.6614   7.4774   1.0872 0.9829941 1.272573 
1 1 1    7   31    6 o   18.319   0.5041  340.867   17.094  346.085   20.680  329.608   30.377   18.566   0.5569   18.072   0.8405 0.4939995 1.008240 
1 1 1    7   31    7 o   21.153   0.5091  452.178   19.984  455.045   24.167  445.979   35.538   21.286   0.5677   21.019   0.8454 0.2674465 1.018279 
1 1 1    7   31    8 f   24.982   0.5246  626.293   24.303  622.377   29.283  634.958   43.563   24.890   0.5882   25.073   0.8687 -0.1826572 1.049144 
1 1 1    7   31    9 o   20.861   0.5514  436.379   22.817  421.333   30.161  456.512   34.889   20.452   0.7374   21.270   0.8202 -0.8183651 1.102898 
1 1 1    7   31   10 o   27.140   0.5916  746.594   31.489  758.801   40.912  728.853   49.322   27.440   0.7455   26.840   0.9188 0.6003590 1.183190 
1 1 1    7   31   11 f   11.662   0.5782  137.035   13.463  132.359   18.396  142.426   19.755   11.450   0.8033   11.874   0.8319 -0.4234123 1.156403 
1 1 1    7   31   12 o   16.773   0.5533  285.134   18.255  290.745   23.891  277.260   28.299   16.987   0.7032   16.558   0.8545 0.4283485 1.106666 
1 1 1    7   31   13 o   12.353   0.5733  154.601   13.988  157.119   18.481  151.223   21.403   12.481   0.7403   12.224   0.8754 0.2571287 1.146517 
1 1 1    7   31   14 o   18.307   0.5189  333.323   17.692  325.333   21.308  351.064   31.749   17.986   0.5923   18.628   0.8522 -0.6417313 1.037826 
1 1 1    7   31   15 o   5.4505   0.8654   33.048   9.2109   39.147   11.634   22.802   15.078   6.2108   0.9366   4.6903   1.4555 1.520558 1.730764 
1 1 1    7   31   16 o   9.0232   0.6577   85.140   10.964   89.714   13.398   75.868   19.077   9.4295   0.7104   8.6169   1.1070 0.8126593 1.315339 
1 1 1    7   31   17 o   8.6571   0.6528   75.918   10.644   75.472   13.015   76.819   18.498   8.6416   0.7530   8.6727   1.0664 -0.3105736E-01 1.305506 
1 1 1    7   31   18 o   9.1407   0.6554   81.889   11.258   76.345   13.553   94.226   20.218   8.6833   0.7804   9.5981   1.0532 -0.9147625 1.310832 
1 1 1    7   31   19 o   7.0955   0.7002   49.420   9.7214   41.678   12.298   62.314   15.871   6.3886   0.9625   7.8023   1.0171 -1.413660 1.400333 
1 1 1    7   31   20 o   12.432   0.5726  155.005   13.321  151.385   16.119  162.803   23.660   12.239   0.6585   12.625   0.9370 -0.3855591 1.145287 
1 1 1    7   31   21 o   9.5326   0.6713   90.265   11.775   86.260   13.987  100.008   21.815   9.2194   0.7586   9.8457   1.1079 -0.6262493 1.342677 
1 1 1    7   31   22 o   14.226   0.5718  191.829   14.826  173.644   17.326  241.547   28.649   13.097   0.6615   15.355   0.9329 -2.257969 1.143601 
1 1 1    7   31   23 o   8.8774   0.7156   75.428   11.529   68.134   13.435   95.807   22.457   8.1689   0.8223   9.5859   1.1714 -1.416982 1.431198 
1 1 1    7   31   24 o   20.002   0.6255  402.458   24.019  383.326   29.730  438.415   40.758   19.393   0.7665   20.612   0.9887 -1.218225 1.251026 
1 1 1    7   31   25 o   4.8195   1.0597   25.343   12.440   36.959   16.071   7.9779   19.649   5.7736   1.4051   3.8654   1.5868 1.908230 2.119498 
1 1 1    7   31   26 o   13.250   0.7054  186.232   17.678  195.837   22.090  169.124   29.480   13.824   0.7990   12.677   1.1628 1.147458 1.410819 
1 1 1    7   31   27 o   6.3106   1.0268   49.441   13.461   65.850   16.996   21.831   22.047   7.9209   1.0729   4.7003   1.7512 3.220582 2.053697 
1 1 1    7   31   28 o   5.1579   1.2238   30.448   15.331   20.820   22.952   38.205   20.601   4.6220   1.7721   5.6939   1.6882 -1.071912 2.447502 
1 1 1    7   31   29 o   5.0754   1.0847   19.631   14.793   59.932   23.079  -8.4719   19.272   7.0922   1.6570   3.0585   1.4002 4.033630 2.169321 
1 1 1    7   31   30 o   10.435   0.9053  118.446   18.784  132.154   28.477  107.887   24.993   10.948   1.3005   9.9208   1.2596 1.027570 1.810509 
1 1 1    7   31   31 o   3.0517   0.9791  -7.0295   12.947   1.8482   19.608 -13.8919   17.239   3.4326   1.5017   2.6709   1.2566 0.7617848 1.958139 
1 1 1    7   31   32 o   7.9391   0.9529   73.563   13.428   69.008   23.891   75.667   16.236   7.4749   1.6429   8.4034   0.9660 -0.9285674 1.905837 
1 1 1    7   31   33 o   11.775   0.7175  145.436   15.826  167.694   28.466  135.478   19.041   12.253   1.1616   11.297   0.8427 0.9561930 1.435049 
1 1 1    7   32    0 o   22.360   0.5094  493.765   20.230  482.720   23.562  524.746   39.463   21.928   0.5373   22.792   0.8657 -0.8641796 1.018870 
1 1 1    7   32    1 o   6.1868   0.7580   43.578   7.6607   47.607   8.9075   32.131   15.014   6.8803   0.6473   5.4933   1.3709 1.387015 1.516058 
1 1 1    7   32    2 o   13.791   0.5004  190.075   12.594  188.073   14.972  194.921   23.291   13.686   0.5470   13.895   0.8381 -0.2089262 1.000803 
1 1 1    7   32    3 f   28.886   0.5594  840.486   29.001  839.035   34.164  844.228   54.862   28.896   0.5911   28.876   0.9499 0.2019882E-01 1.118862 
1 1 1    7   32    4 o   9.8720   0.6047  105.471   10.397  114.467   12.349   83.573   19.267   10.674   0.5785   9.0702   1.0621 1.603698 1.209418 
1 1 1    7   32    5 o   3.4936   0.8758   10.853   7.2770   11.150   8.7256   10.175   13.188   3.3804   1.1134   3.6067   1.3523 -0.2263148 1.751687 
1 1 1    7   32    6 o   16.927   0.5047  288.062   15.879  286.974   19.182  290.431   28.302   16.900   0.5675   16.954   0.8347 -0.5439186E-01 1.009326 
1 1 1    7   32    7 o   14.281   0.4995  203.232   13.456  198.805   16.408  212.327   23.516   14.063   0.5834   14.499   0.8110 -0.4354353 0.9989828 
1 1 1    7   32    8 o   14.686   0.4873  207.796   13.752  185.679   16.881  251.427   23.710   13.586   0.6213   15.787   0.7509 -2.201683 0.9746287 
1 1 1    7   32    9 o   19.867   0.5497  397.769   21.652  393.392   28.716  403.536   32.964   19.752   0.7269   19.981   0.8249 -0.2293243 1.099451 
1 1 1    7   32   10 o   21.006   0.5569  447.044   23.117  455.271   30.595  436.100   35.288   21.249   0.7199   20.763   0.8498 0.4858971 1.113757 
1 1 1    7   32   11 o   22.485   0.5496  502.918   24.384  466.444   31.558  556.954   38.411   21.501   0.7339   23.470   0.8183 -1.968319 1.099168 
1 1 1    7   32   12 o   32.590   0.6250  1071.28   39.590  1054.81   50.214  1098.32   64.358   32.310   0.7771   32.870   0.9790 -0.5600357 1.249911 
1 1 1    7   32   13 o   5.3008   0.8429   30.069   9.1424   42.252   12.778   17.293   13.086   6.4435   0.9916   4.1581   1.3632 2.285408 1.685720 
1 1 1    7   32   14 o   23.604   0.5252  552.799   23.019  536.336   27.620  590.246   41.655   23.081   0.5983   24.126   0.8633 -1.044966 1.050351 
1 1 1    7   32   15 o   7.8789   0.6375   61.058   9.7704   54.941   12.229   71.855   16.246   7.3606   0.8307   8.3971   0.9674 -1.036433 1.275097 
1 1 1    7   32   16 o   13.649   0.5571  192.968   14.073  200.391   17.140  177.615   24.650   14.098   0.6079   13.199   0.9338 0.8986225 1.114212 
1 1 1    7   32   17 o   11.817   0.5918  146.233   12.841  153.633   15.602  130.691   22.609   12.336   0.6324   11.298   1.0006 1.038321 1.183664 
1 1 1    7   32   18 o   15.177   0.5417  229.726   15.219  223.357   18.226  244.396   27.660   14.875   0.6126   15.479   0.8935 -0.6034632 1.083347 
1 1 1    7   32   19 o   8.2500   0.7075   71.337   10.711   73.823   12.957   65.970   19.035   8.5270   0.7598   7.9730   1.1937 0.5540042 1.415004 
1 1 1    7   32   20 o   2.5162   0.7895  -5.5517   7.9058 -10.7919   10.160   2.4899   12.586   2.0370   0.9603   2.9954   1.2534 -0.9584675 1.578988 
1 1 1    7   32   21 o   5.0737   0.9060   27.606   8.9815   26.128   11.356   30.076   14.678   4.9130   1.1721   5.2345   1.3818 -0.3215179 1.811909 
1 1 1    7   32   22 o   17.643   0.5617  312.657   17.791  306.291   20.883  329.506   33.976   17.398   0.6001   17.889   0.9496 -0.4903221 1.123380 
1 1 1    7   32   23 o   20.211   0.6186  415.661   24.105  405.082   30.151  434.400   40.128   19.925   0.7566   20.497   0.9789 -0.5715237 1.237201 
1 1 1    7   32   24 o   4.5577   1.0457   20.104   11.494   9.2449   15.344   33.986   17.349   3.6199   1.4313   5.4955   1.5248 -1.875657 2.091321 
1 1 1    7   32   25 o   21.477   0.6362  475.845   25.994  473.009   32.147  481.202   44.180   21.495   0.7478   21.459   1.0294 0.3639412E-01 1.272363 
1 1 1    7   32   26 o   6.1694   1.0503   43.972   12.620   45.736   16.154   41.210   20.215   6.4066   1.3051   5.9322   1.6459 0.4744034 2.100552 
1 1 1    7   32   27 o   21.050   0.6322  456.542   25.474  440.866   31.530  486.007   43.228   20.661   0.7630   21.440   1.0081 -0.7795315 1.264329 
1 1 1    7   32   28 o   3.4858   1.0598   2.1758   13.741  -8.3649   20.782   10.364   18.317   3.1790   1.4548   3.7925   1.5416 -0.6134408 2.119681 
1 1 1    7   32   29 o   6.7547   1.7726   56.867   24.249   56.867   24.249   0.0000   0.0000   6.7547   1.7726  ?   ?       ?      ? 
1 1 1    7   32   30 o   6.4199   1.2148   51.079   15.824   60.700   24.285   43.980   20.861   6.9199   1.7528   5.9198   1.6826 1.000110 2.429649 
1 1 1    7   32   31 o   4.3634   0.9830   15.920   13.292 -21.1162   20.258   43.918   17.613   2.7104   1.2996   6.0163   1.4751 -3.305828 1.965977 
1 1 1    7   32   32 o   6.5575   1.1919   56.418   15.737   51.845   23.799   59.971   20.978   6.1862   1.8091   6.9288   1.5523 -0.7426486 2.383795 
1 1 1    7   33    0 o   10.293   0.5850  114.132   9.8174  120.034   11.216   94.799   20.300   10.933   0.5129   9.6525   1.0515 1.280778 1.169955 
1 1 1    7   33    1 o   3.8230   0.8283   15.125   6.3913   16.083   7.3106   12.019   13.165   3.9060   0.9459   3.7400   1.3600 0.1659665 1.656625 
1 1 1    7   33    2 o   8.9467   0.5773   81.405   9.2108   82.045   10.837   79.740   17.483   9.0320   0.5999   8.8613   0.9865 0.1706810 1.154559 
1 1 1    7   33    3 f   4.3980   0.8150   21.714   7.1137   24.894   8.5205   14.396   12.924   4.8820   0.9060   3.9140   1.3549 0.9680107 1.629933 
1 1 1    7   33    4 o   11.406   0.5394  130.371   11.227  128.997   13.347  133.694   20.761   11.326   0.5892   11.487   0.9037 -0.1608639 1.078836 
1 1 1    7   33    5 o   11.516   0.5383  131.372   11.487  127.387   13.756  140.553   20.879   11.252   0.6113   11.779   0.8863 -0.5274057 1.076630 
1 1 1    7   33    6 o   6.6694   0.7295   47.431   8.6656   49.987   10.539   42.099   15.224   7.0369   0.7489   6.3018   1.2521 0.7350979 1.458925 
1 1 1    7   33    7 o   22.283   0.5217  504.441   21.358  509.562   25.654  492.875   38.553   22.510   0.5698   22.056   0.8740 0.4547234 1.043340 
1 1 1    7   33    8 o   15.949   0.4896  245.954   14.909  223.526   18.190  291.865   26.025   14.902   0.6103   16.996   0.7656 -2.094336 0.9791057 
1 1 1    7   33    9 o   8.1189   0.6570   66.946   10.654   66.845   14.703   67.059   15.461   8.1155   0.9058   8.1223   0.9518 -0.6795883E-02 1.313917 
1 1 1    7   33   10 o   16.714   0.5493  284.200   18.184  296.304   24.407  269.099   27.262   17.132   0.7123   16.297   0.8364 0.8346100 1.098637 
1 1 1    7   33   11 o   14.380   0.5418  209.329   15.429  210.214   20.462  208.162   23.489   14.427   0.7092   14.333   0.8194 0.9432888E-01 1.083672 
1 1 1    7   33   12 f   6.6676   0.7275   45.401   9.6926   43.931   13.371   47.031   14.071   6.5553   1.0198   6.7800   1.0377 -0.2247319 1.454944 
1 1 1    7   33   13 o   15.384   0.5409  238.993   16.476  234.067   21.718  245.672   25.289   15.211   0.7139   15.557   0.8128 -0.3459082 1.081831 
1 1 1    7   33   14 o   7.7357   0.6198   58.840   9.4225   48.348   12.101   75.001   15.018   6.8897   0.8782   8.5816   0.8750 -1.691975 1.239686 
1 1 1    7   33   15 o   15.542   0.5082  238.369   15.027  225.183   18.367  265.070   26.136   14.935   0.6149   16.149   0.8092 -1.213304 1.016335 
1 1 1    7   33   16 o   18.788   0.5266  359.693   18.261  362.266   22.001  353.995   32.740   18.950   0.5805   18.627   0.8788 0.3227196 1.053246 
1 1 1    7   33   17 o   13.770   0.5459  194.916   13.949  198.725   16.941  186.896   24.582   14.025   0.6039   13.514   0.9095 0.5106916 1.091725 
1 1 1    7   33   18 o   9.9893   0.6111  103.992   11.401  107.843   13.998   96.402   19.651   10.312   0.6787   9.6665   1.0165 0.6456699 1.222244 
1 1 1    7   33   19 o   18.425   0.5299  336.984   17.955  324.286   21.346  367.703   33.201   17.906   0.5961   18.944   0.8763 -1.037533 1.059799 
1 1 1    7   33   20 o   20.449   0.5598  429.019   20.551  431.691   24.285  422.277   38.575   20.657   0.5878   20.242   0.9528 0.4153671 1.119571 
1 1 1    7   33   21 f   32.543   0.6249  1083.71   35.866  1077.84   41.828  1100.02   69.703   32.588   0.6418   32.497   1.0725 0.9157562E-01 1.249808 
1 1 1    7   33   22 o   9.0498   0.7101   84.885   12.825   77.653   17.660   92.957   18.657   8.6368   1.0224   9.4628   0.9858 -0.8259344 1.420224 
1 1 1    7   33   23 o   8.5765   0.7788   77.112   13.249   75.300   17.562   79.505   20.183   8.4848   1.0349   8.6681   1.1642 -0.1833086 1.557686 
1 1 1    7   33   24 o   3.3303   0.9778   5.0641   10.776   7.8915   14.681   1.7605   15.869   3.4518   1.3882   3.2088   1.3774 0.2429764 1.955602 
1 1 1    7   33   25 o   14.365   0.6752  222.546   18.426  238.633   23.311  195.758   30.081   15.199   0.7669   13.530   1.1116 1.668900 1.350474 
1 1 1    7   33   26 o   14.325   0.5466  213.174   15.585  202.492   22.800  222.543   21.352   13.959   0.8167   14.692   0.7267 -0.7326183 1.093161 
1 1 1    7   33   27 o   6.6558   0.9957   55.021   12.838   68.441   16.435   34.017   20.561   8.0088   1.0261   5.3029   1.7067 2.705901 1.991392 
1 1 1    7   33   28 o   9.7512   0.9726  110.788   17.933   92.510   26.859  125.491   24.089   8.7789   1.5882   10.724   1.1232 -1.944676 1.945236 
1 1 1    7   33   29 o   3.6742   1.1018   7.8104   13.953   9.7166   21.126   6.3356   18.583   3.8236   1.6132   3.5248   1.5012 0.2988694 2.203620 
1 1 1    7   33   30 o   7.9904   1.0790   78.037   16.539   80.109   24.716   76.357   22.255   8.0183   1.5973   7.9624   1.4510 0.5589199E-01 2.157949 
1 1 1    7   34    0 o   16.920   0.4996  280.399   14.774  271.810   17.025  306.589   29.730   16.446   0.5176   17.393   0.8546 -0.9470749 0.9991654 
1 1 1    7   34    1 o   9.4494   0.6051   97.292   9.4440  103.569   10.887   78.209   18.983   10.150   0.5363   8.7489   1.0849 1.401040 1.210198 
1 1 1    7   34    2 o   14.783   0.5102  219.477   13.457  218.059   15.780  223.258   25.770   14.727   0.5357   14.838   0.8684 -0.1103611 1.020339 
1 1 1    7   34    3 o   14.164   0.5195  205.633   13.168  209.510   15.569  195.890   24.679   14.435   0.5393   13.893   0.8882 0.5420408 1.039090 
1 1 1    7   34    4 o   9.3449   0.6204   98.198   9.9872  111.637   12.011   68.096   17.977   10.533   0.5702   8.1570   1.1019 2.375829 1.240709 
1 1 1    7   34    5 o   4.9046   0.8204   25.115   7.5761   24.130   9.2598   27.110   13.176   4.7794   1.0008   5.0298   1.3003 -0.2504468 1.640841 
1 1 1    7   34    6 o   23.676   0.5302  566.349   22.878  565.330   27.236  568.789   42.160   23.696   0.5747   23.656   0.8911 0.3991127E-01 1.060358 
1 1 1    7   34    7 o   8.3798   0.6384   75.781   9.6873   83.420   11.842   60.327   16.843   9.0919   0.6512   7.6677   1.0983 1.424191 1.276877 
1 1 1    7   34    8 o   16.388   0.5083  271.732   15.553  271.802   18.884  271.585   27.421   16.425   0.5748   16.351   0.8385 0.7458878E-01 1.016648 
1 1 1    7   34    9 o   15.826   0.5528  251.973   17.414  233.085   23.285  275.946   26.233   15.163   0.7678   16.490   0.7954 -1.327072 1.105555 
1 1 1    7   34   10 o   18.748   0.5526  357.210   20.529  360.659   27.325  352.740   31.106   18.872   0.7240   18.625   0.8350 0.2467957 1.105190 
1 1 1    7   34   11 o   13.757   0.5393  192.283   14.681  194.066   19.454  189.923   22.376   13.846   0.7025   13.667   0.8186 0.1783009 1.078698 
1 1 1    7   34   12 o   12.086   0.5530  147.788   13.305  142.634   17.851  154.231   19.958   11.857   0.7528   12.315   0.8103 -0.4585533 1.106010 
1 1 1    7   34   13 f   31.034   0.6134  976.076   37.079  954.184   47.125  1011.66   60.079   30.647   0.7688   31.422   0.9560 -0.7752438 1.226810 
1 1 1    7   34   14 o   11.170   0.5328  126.004   11.521  123.620   14.509  130.074   18.955   11.050   0.6565   11.291   0.8394 -0.2408113 1.065667 
1 1 1    7   34   15 o   12.810   0.5408  171.113   13.130  181.280   16.460  153.327   21.771   13.386   0.6148   12.234   0.8897 1.152035 1.081501 
1 1 1    7   34   16 o   13.742   0.5248  192.327   13.723  192.706   16.994  191.617   23.267   13.798   0.6158   13.685   0.8501 0.1130762 1.049678 
1 1 1    7   34   17 o   2.3293   0.7346  -4.6132   7.1037  -9.5024   9.8795   0.6204   10.222   2.0455   0.9588   2.6131   1.1131 -0.5675349 1.469146 
1 1 1    7   34   18 o   22.459   0.5434  517.156   22.247  520.546   26.563  509.190   40.716   22.679   0.5856   22.239   0.9154 0.4399605 1.086733 
1 1 1    7   34   19 o   22.056   0.5609  509.622   22.192  525.843   26.399  470.544   40.975   22.788   0.5792   21.324   0.9608 1.463503 1.121865 
1 1 1    7   34   20 o   14.160   0.5629  208.874   14.570  213.991   17.521  197.404   26.234   14.521   0.6033   13.798   0.9506 0.7227659 1.125888 
1 1 1    7   34   21 o   10.575   0.6678  114.977   14.045  102.169   18.772  131.262   21.168   9.9119   0.9469   11.237   0.9419 -1.325283 1.335595 
1 1 1    7   34   22 o   14.957   0.6077  229.206   17.856  217.223   22.936  247.640   28.449   14.509   0.7904   15.405   0.9234 -0.8958855 1.215490 
1 1 1    7   34   23 o   6.2963   0.8784   44.635   10.749   34.783   15.618   53.501   14.816   5.4939   1.4133   7.0987   1.0435 -1.604827 1.756827 
1 1 1    7   34   24 o   2.7963   0.8554  -1.6079   9.2309 -10.5234   13.405   6.4318   12.730   2.4121   1.1262   3.1805   1.2879 -0.7684000 1.710855 
1 1 1    7   34   25 o   11.846   0.5696  145.559   13.412  151.122   20.254  141.214   17.899   12.025   0.8422   11.667   0.7671 0.3577871 1.139181 
1 1 1    7   34   26 o   3.0829   0.8718   5.5498   8.8168  -6.8009   14.518   12.766   11.098   2.6466   1.2129   3.5193   1.2526 -0.8727140 1.743585 
1 1 1    7   34   27 o   3.1262   0.9874  -2.5221   12.342   3.9820   19.620  -6.7811   15.876   3.4881   1.5145   2.7643   1.2674 0.7238011 1.974834 
1 1 1    7   34   28 o   3.6128   1.0702   9.1883   12.920   6.1128   20.477   11.222   16.652   3.5916   1.5533   3.6341   1.4725 -0.4244018E-01 2.140336 
1 1 1    7   35    0 o   23.213   0.5132  526.509   20.973  506.459   24.228  586.441   41.889   22.427   0.5402   24.000   0.8727 -1.573063 1.026331 
1 1 1    7   35    1 o   6.9907   0.7129   53.176   7.8547   55.161   8.9479   46.509   16.399   7.3947   0.6050   6.5867   1.2910 0.8080115 1.425720 
1 1 1    7   35    2 o   27.831   0.5535  772.294   27.370  756.505   31.914  816.195   53.216   27.393   0.5825   28.269   0.9413 -0.8759918 1.106932 
1 1 1    7   35    3 o   27.010   0.5559  743.010   26.608  745.993   31.166  734.990   51.104   27.204   0.5728   26.816   0.9529 0.3887329 1.111802 
1 1 1    7   35    4 o   21.962   0.5103  473.041   20.441  452.109   24.113  526.511   38.539   21.178   0.5693   22.745   0.8472 -1.566950 1.020690 
1 1 1    7   35    5 o   24.865   0.5387  625.906   24.169  624.138   28.575  630.349   45.301   24.880   0.5743   24.849   0.9115 0.3074265E-01 1.077323 
1 1 1    7   35    6 o   6.9274   0.7275   54.983   8.6559   64.006   10.666   37.571   14.815   7.9550   0.6704   5.8997   1.2914 2.055286 1.455052 
1 1 1    7   35    7 o   8.9258   0.5677   80.789   9.5770   80.351   11.751   81.656   16.528   8.9138   0.6591   8.9377   0.9246 -0.2395535E-01 1.135494 
1 1 1    7   35    8 o   8.3083   0.6469   70.473   10.735   68.811   14.735   72.352   15.670   8.2075   0.8977   8.4092   0.9317 -0.2016935 1.293804 
1 1 1    7   35    9 o   9.5738   0.6139   93.646   11.707   94.390   15.903   92.766   17.297   9.6246   0.8262   9.5230   0.9082 0.1015978 1.227718 
1 1 1    7   35   10 o   17.509   0.5497  310.091   19.123  296.216   25.398  328.256   29.059   17.073   0.7438   17.946   0.8096 -0.8731327 1.099435 
1 1 1    7   35   11 o   21.779   0.5507  481.913   23.547  476.558   30.453  489.876   37.134   21.666   0.7028   21.892   0.8481 -0.2260590 1.101441 
1 1 1    7   35   12 o   8.5348   0.6262   74.595   10.670   68.724   14.872   80.824   15.319   8.1836   0.9086   8.8861   0.8620 -0.7025728 1.252432 
1 1 1    7   35   13 o   5.9485   0.8049   38.201   9.2558   31.898   13.725   43.459   12.535   5.4023   1.2884   6.4947   0.9650 -1.092340 1.609720 
1 1 1    7   35   14 o   9.5314   0.5468   92.007   10.285   88.689   13.386   96.789   16.068   9.3365   0.7169   9.7263   0.8260 -0.3897963 1.093694 
1 1 1    7   35   15 o   13.415   0.5133  184.062   13.173  185.862   16.450  180.845   21.994   13.544   0.6073   13.287   0.8277 0.2578106 1.026554 
1 1 1    7   35   16 o   12.324   0.5265  155.778   12.412  157.639   15.508  152.460   20.704   12.465   0.6221   12.183   0.8497 0.2821140 1.053070 
1 1 1    7   35   17 o   15.614   0.5234  253.029   15.258  260.602   18.687  237.882   26.428   16.034   0.5827   15.194   0.8697 0.8401651 1.046879 
1 1 1    7   35   18 o   8.0194   0.6517   69.325   9.8824   77.181   12.604   56.790   15.921   8.6870   0.7255   7.3518   1.0828 1.335124 1.303373 
1 1 1    7   35   19 o   13.172   0.5217  173.025   13.099  162.279   16.027  194.639   22.730   12.617   0.6351   13.727   0.8279 -1.109904 1.043491 
1 1 1    7   35   20 o   8.3827   0.7141   74.283   11.912   65.591   16.724   83.234   16.972   7.8599   1.0639   8.9054   0.9529 -1.045564 1.428220 
1 1 1    7   35   21 o   4.5501   0.9815   22.810   10.067   31.500   14.645   15.025   13.860   5.2375   1.3791   3.8627   1.3969 1.374824 1.962934 
1 1 1    7   35   22 o   6.1284   0.9225   42.780   10.956   46.200   15.201   39.084   15.805   6.4296   1.2269   5.8273   1.3778 0.6023369 1.844906 
1 1 1    7   35   23 o   5.7374   0.9833   38.401   11.156   39.797   15.233   36.784   16.385   5.8849   1.3260   5.5899   1.4524 0.2949681 1.966689 
1 1 1    7   35   24 o   6.8952   0.7094   49.635   9.5425   57.447   15.679   45.039   12.026   7.2783   1.0771   6.5121   0.9234 0.7661834 1.418730 
1 1 1    7   35   25 o   5.4238   0.8896   33.087   9.1596   38.102   15.399   30.341   11.395   5.6741   1.3720   5.1736   1.1326 0.5005417 1.779130 
1 1 1    7   35   26 o   4.1376   0.9736   19.384   9.1813   22.927   15.113   17.312   11.559   4.3825   1.4662   3.8927   1.2815 0.4898264 1.947297 
1 1 1    7   35   27 o   8.5807   0.8248   74.267   12.754  104.737   25.440   64.037   14.741   9.4780   1.3420   7.6833   0.9593 1.794699 1.649622 
1 1 1    7   36    0 o   18.345   0.5375  347.945   16.941  353.802   19.591  330.583   33.730   18.736   0.5228   17.955   0.9393 0.7810345 1.074989 
1 1 1    7   36    1 o   10.898   0.5371  116.390   10.062  112.396   11.494  129.488   20.815   10.556   0.5444   11.240   0.9260 -0.6836700 1.074148 
1 1 1    7   36    2 o   10.098   0.5384   98.890   9.6040   93.801   11.088  114.176   19.218   9.6382   0.5752   10.557   0.9102 -0.9190302 1.076702 
1 1 1    7   36    3 o   8.6881   0.5853   76.647   8.9985   76.207   10.508   77.855   17.424   8.6822   0.6052   8.6939   1.0021 -0.1168060E-01 1.170618 
1 1 1    7   36    4 o   8.0546   0.6374   70.034   8.9474   74.457   10.569   58.847   16.808   8.5794   0.6160   7.5297   1.1161 1.049715 1.274821 
1 1 1    7   36    5 o   9.5277   0.5812   96.364   9.8936  101.611   11.817   84.062   18.093   10.026   0.5893   9.0291   1.0019 0.9973049 1.162387 
1 1 1    7   36    6 o   19.201   0.5219  377.722   18.215  381.667   21.720  368.371   33.438   19.441   0.5586   18.962   0.8817 0.4788685 1.043779 
1 1 1    7   36    7 o   8.1217   0.5725   63.643   9.0330   51.630   11.276   85.160   15.091   7.1144   0.7925   9.1291   0.8265 -2.014696 1.145078 
1 1 1    7   36    8 o   7.7672   0.9436   62.075   14.658   62.075   14.658   0.0000   0.0000   7.7672   0.9436  ?   ?       ?      ? 
1 1 1    7   36    9 o   11.184   0.8019  127.768   17.938  127.768   17.938   0.0000   0.0000   11.184   0.8019  ?   ?       ?      ? 
1 1 1    7   36   10 o   10.912   0.8073  121.750   17.618  121.750   17.618   0.0000   0.0000   10.912   0.8073  ?   ?       ?      ? 
1 1 1    7   36   11 o   9.9670   0.5836  102.857   11.486  111.454   15.527   92.466   17.070   10.455   0.7426   9.4794   0.9004 0.9751253 1.167125 
1 1 1    7   36   12 f   11.303   0.5575  130.567   12.545  129.152   16.919  132.295   18.697   11.246   0.7522   11.359   0.8230 -0.1129131 1.114914 
1 1 1    7   36   13 o   5.5278   0.7499   32.661   8.0657   34.748   10.939   30.175   11.939   5.7943   0.9440   5.2613   1.1654 0.5330005 1.499707 
1 1 1    7   36   14 o   5.2594   0.7532   30.782   7.6564   37.565   10.198   22.019   11.591   6.0405   0.8441   4.4784   1.2477 1.562119 1.506411 
1 1 1    7   36   15 o   8.7347   0.5541   77.621   9.5072   74.556   12.237   82.288   15.100   8.5382   0.7166   8.9312   0.8453 -0.3930521 1.108226 
1 1 1    7   36   16 o   4.7567   0.7967   25.168   7.4759   28.047   10.116   21.703   11.097   5.0857   1.0299   4.4276   1.2159 0.6580977 1.593473 
1 1 1    7   36   17 o   8.1102   0.5759   67.847   9.1919   66.509   11.935   69.798   14.411   8.0361   0.7426   8.1844   0.8804 -0.1482582 1.151759 
1 1 1    7   36   18 o   9.9448   0.6193  103.361   12.287  111.787   17.402   94.986   17.350   10.367   0.8393   9.5231   0.9109 0.8433933 1.238668 
1 1 1    7   36   19 o   14.962   0.5704  232.800   16.923  235.265   22.597  229.652   25.538   15.091   0.7487   14.833   0.8608 0.2574129 1.140882 
1 1 1    7   36   20 o   2.9268   0.8245   4.1317   8.0127  -8.4029   13.046   11.725   10.154   2.4464   1.1314   3.4072   1.1997 -0.9608579 1.649039 
1 1 1    7   36   21 o   4.1466   0.9533   19.514   9.3130   13.449   14.280   24.003   12.285   3.7251   1.4051   4.5681   1.2887 -0.8429723 1.906538 
1 1 1    7   36   22 o   2.2094   0.7176  -8.2569   7.7400 -22.4569   12.688   0.1589   9.7680   1.9516   0.9568   2.4671   1.0699 -0.5154827 1.435283 
1 1 1    7   36   23 f   7.2714   0.6796   56.616   9.6301   57.357   15.444   56.145   12.318   7.2538   1.0646   7.2890   0.8450 -0.3525400E-01 1.359146 
1 1 1    7   36   24 o   8.3498   0.6391   74.851   10.461   74.071   16.404   75.385   13.580   8.2545   0.9937   8.4450   0.8040 -0.1905107 1.278198 
1 1 1    7   37    0 o   5.1143   0.8299   30.532   7.4609   33.261   8.5139   21.500   15.488   5.7133   0.7451   4.5153   1.4832 1.197929 1.659846 
1 1 1    7   37    1 o   4.5668   0.8687   21.713   7.4881   20.567   8.7947   24.732   14.277   4.3736   1.0236   4.7600   1.4038 -0.3864202 1.737362 
1 1 1    7   37    2 o   4.3654   0.8397   18.129   6.8545   14.846   7.9648   27.504   13.459   3.7266   1.0329   5.0042   1.3242 -1.277585 1.679364 
1 1 1    7   37    3 o   11.066   0.6179  133.826   12.417  149.373   15.303  103.853   21.248   12.137   0.6304   9.9945   1.0630 2.142915 1.235846 
1 1 1    7   37    4 o   14.526   0.5743  229.274   14.964  251.015   18.151  183.159   26.436   15.751   0.5762   13.302   0.9937 2.448971 1.148690 
1 1 1    7   37    5 o   13.603   0.5420  190.846   13.703  194.224   16.659  183.779   24.096   13.846   0.6016   13.361   0.9017 0.4850054 1.083980 
1 1 1    7   37    6 o   9.7754   0.5793   99.052   10.855  102.145   13.673   93.780   17.850   10.021   0.6823   9.5302   0.9365 0.4903469 1.158664 
1 1 1    7   37    7 o   8.3335   0.6422   74.573   10.165   84.339   13.104   59.820   16.106   9.0941   0.7205   7.5729   1.0634 1.521249 1.284464 
1 1 1    7   37    8 o   16.315   0.5616  272.166   18.153  268.256   24.006  277.386   27.741   16.204   0.7407   16.426   0.8444 -0.2214928 1.123270 
1 1 1    7   37    9 f   11.542   0.7841  136.570   18.102  136.570   18.102   0.0000   0.0000   11.542   0.7841  ?   ?       ?      ? 
1 1 1    7   37   10 o   5.8794   1.1226   37.449   12.719   37.449   12.719   0.0000   0.0000   5.8794   1.1226  ?   ?       ?      ? 
1 1 1    7   37   11 o   9.6215   0.7769   95.078   14.949   95.078   14.949   0.0000   0.0000   9.6215   0.7769  ?   ?       ?      ? 
1 1 1    7   37   12 o   8.3330   0.8422   71.810   14.036   71.810   14.036   0.0000   0.0000   8.3330   0.8422  ?   ?       ?      ? 
1 1 1    7   37   13 o   11.867   0.5206  148.438   11.666  157.123   14.574  132.949   19.463   12.423   0.5866   11.312   0.8603 1.110815 1.041227 
1 1 1    7   37   14 o   4.6334   0.8667   22.610   8.3972   35.116   13.106   13.901   10.937   5.6117   1.2038   3.6551   1.2472 1.956534 1.733392 
1 1 1    7   37   15 o   8.9495   0.6125   83.868   10.916   77.770   15.745   89.513   15.148   8.6140   0.9139   9.2849   0.8157 -0.6709461 1.225011 
1 1 1    7   37   16 f   3.3221   0.7787   10.801   6.3631   5.1414   8.8869   16.756   9.1151   2.7490   1.0885   3.8952   1.1140 -1.146222 1.557493 
1 1 1    7   37   17 o   8.6836   0.6308   79.174   10.935   78.925   15.927   79.395   15.040   8.6577   0.9198   8.7095   0.8634 -0.5184174E-01 1.261550 
1 1 1    7   37   18 o   6.3975   0.7778   44.851   9.5348   44.606   14.900   45.021   12.408   6.2824   1.2299   6.5125   0.9526 -0.2300591 1.555652 
1 1 1    7   37   19 o   4.0674   0.9194   17.273   8.4745   26.348   13.618   11.537   10.826   4.7383   1.3635   3.3965   1.2336 1.341776 1.838746 
1 1 1    7   37   20 o   12.921   0.5889  177.137   15.084  189.267   20.546  162.956   22.216   13.457   0.7634   12.385   0.8969 1.071640 1.177770 
1 1 1    7   37   21 o   4.8934   0.8518   28.095   7.9168   26.134   14.127   28.993   9.5587   4.6674   1.4012   5.1194   0.9691 -0.4520364 1.703654 
1 1 1    7   37   22 o   7.7479   0.6511   63.674   9.6528   68.150   16.378   61.291   11.949   7.8771   1.0396   7.6186   0.7842 0.2585039 1.302164 
1 1 1    7   38    0 o   23.933   0.5435  572.448   22.760  557.190   26.289  618.106   45.476   23.449   0.5605   24.417   0.9313 -0.9675312 1.086945 
1 1 1    7   38    1 o   11.096   0.5803  129.618   11.068  132.730   12.838  120.612   21.841   11.444   0.5609   10.748   1.0161 0.6962032 1.160603 
1 1 1    7   38    2 o   24.233   0.5889  633.674   24.445  665.477   28.531  545.875   47.406   25.626   0.5567   22.839   1.0378 2.786934 1.177704 
1 1 1    7   38    3 o   11.580   0.5641  139.613   11.701  142.010   13.855  133.651   21.852   11.828   0.5857   11.332   0.9642 0.4962187 1.128134 
1 1 1    7   38    4 o   3.6885   0.7962   12.783   8.0397   25.663   10.461  -5.7985   12.566   4.8466   1.1039   2.5304   1.1476 2.316146 1.592371 
1 1 1    7   38    5 o   4.0306   0.8646   17.765   8.1252   24.661   10.678   8.2813   12.523   4.7368   1.1408   3.3243   1.2995 1.412473 1.729194 
1 1 1    7   38    6 o   21.247   0.6050  483.171   24.274  525.396   30.632  411.894   39.797   22.674   0.6755   19.820   1.0040 2.853804 1.210051 
1 1 1    7   38    7 o   6.7339   0.6804   46.484   9.0591   40.906   11.783   54.545   14.167   6.2567   0.9416   7.2112   0.9823 -0.9544983 1.360718 
1 1 1    7   38    8 o   8.8090   0.6702   82.768   11.522  100.206   16.048   64.213   16.554   9.8367   0.8157   7.7812   1.0637 2.055516 1.340481 
1 1 1    7   38    9 o   8.3884   0.6490   73.663   10.874   68.804   15.254   78.682   15.505   8.0972   0.9419   8.6796   0.8932 -0.5823698 1.298090 
1 1 1    7   38   10 o   3.6018   1.2676   13.141   11.335   13.141   11.335   0.0000   0.0000   3.6018   1.2676  ?   ?       ?      ? 
1 1 1    7   38   11 o   4.1961   1.3254   19.552   12.445   19.552   12.445   0.0000   0.0000   4.1961   1.3254  ?   ?       ?      ? 
1 1 1    7   38   12 o   10.766   1.2214  126.190   26.299  126.190   26.299   0.0000   0.0000   10.766   1.2214  ?   ?       ?      ? 
1 1 1    7   38   13 o   4.1449   1.4735   18.323   15.353   18.323   15.353   0.0000   0.0000   4.1449   1.4735  ?   ?       ?      ? 
1 1 1    7   38   14 f   2.3146   1.1061 -16.5507   14.411 -16.5507   14.411   0.0000   0.0000   2.3146   1.1061  ?   ?       ?      ? 
1 1 1    7   38   15 o   10.948   1.0542  129.228   23.083  129.228   23.083   0.0000   0.0000   10.948   1.0542  ?   ?       ?      ? 
1 1 1    7   38   16 o   10.981   0.6917  126.098   14.687  141.704   24.598  117.452   18.309   11.419   1.0771   10.544   0.8682 0.8743916 1.383432 
1 1 1    7   38   17 o   3.5050   0.8854   12.247   7.5221   15.207   12.940   10.737   9.2446   3.7715   1.3515   3.2386   1.1442 0.5329216 1.770784 
1 1 1    7   38   18 o   2.9356   0.8379   4.0043   7.2284   12.374   12.920   0.1904   8.7212   3.5360   1.3358   2.3352   1.0118 1.200776 1.675728 
1 1 1    7   38   19 o   9.9744   0.6022  106.017   12.006  105.021   17.204  106.963   16.764   9.9172   0.8674   10.032   0.8356 -0.1142893 1.204374 
1 1 1    7   39    0 o   14.807   0.7058  230.826   20.843  243.465   30.918  220.299   28.218   15.160   1.0197   14.455   0.9761 0.7053118 1.411611 
1 1 1    7   39    1 o   10.237   0.5743  107.451   10.184  106.147   11.752  111.385   20.410   10.206   0.5757   10.268   0.9939 -0.6129169E-01 1.148593 
1 1 1    7   39    2 o   6.5245   0.7591   46.524   8.7456   47.392   10.481   44.535   15.869   6.7687   0.7742   6.2802   1.3060 0.4884524 1.518219 
1 1 1    7   39    3 o   2.6853   0.7581   1.7548   7.1557   10.519   8.9645 -13.6345   11.879   3.2438   1.1281   2.1268   1.0130 1.116946 1.516224 
1 1 1    7   39    4 o   11.836   0.5485  145.412   11.593  145.979   13.658  143.951   21.931   11.969   0.5705   11.703   0.9370 0.2666874 1.097042 
1 1 1    7   39    5 o   3.6637   0.8610   14.356   7.4649   16.863   9.7663   10.833   11.577   3.9099   1.1630   3.4175   1.2698 0.4923899 1.721956 
1 1 1    7   39    6 o   9.0137   0.5972   83.977   10.431   81.782   13.148   87.706   17.136   8.8995   0.7387   9.1280   0.9386 -0.2285385 1.194455 
1 1 1    7   39    7 o   10.060   0.6180  110.982   11.483  122.187   14.281   90.490   19.313   10.912   0.6544   9.2087   1.0486 1.703467 1.236060 
1 1 1    7   39    8 o   14.402   0.5960  220.339   16.775  239.889   22.206  194.357   25.600   15.237   0.7287   13.568   0.9434 1.669053 1.192083 
1 1 1    7   39    9 o   11.210   0.6110  133.675   13.463  147.314   18.140  116.952   20.086   11.914   0.7613   10.506   0.9559 1.408248 1.222017 
1 1 1    7   39   10 o   6.4224   1.0268   51.473   11.500   40.281   23.864   54.857   13.124   5.6402   1.8406   7.2047   0.9108 -1.564533 2.053601 
1 1 1    7   39   11 o   15.871   0.6962  258.431   21.577  352.435   34.378  197.327   27.717   18.197   0.9446   13.545   1.0231 4.651535 1.392499 
1 1 1    7   39   12 o   10.063   1.2339  112.852   24.832  112.852   24.832   0.0000   0.0000   10.063   1.2339  ?   ?       ?      ? 
1 1 1    7   39   13 o   2.9502   1.2912   0.4942   14.510   0.4942   14.510   0.0000   0.0000   2.9502   1.2912  ?   ?       ?      ? 
1 1 1    7   39   14 o   14.289   0.9010  217.613   25.749  217.613   25.749   0.0000   0.0000   14.289   0.9010  ?   ?       ?      ? 
1 1 1    7   39   15 o   11.449   1.0132  142.780   23.199  142.780   23.199   0.0000   0.0000   11.449   1.0132  ?   ?       ?      ? 
1 1 1    7   39   16 o   4.8934   1.6677   30.680   19.556   30.680   19.556   0.0000   0.0000   4.8934   1.6677  ?   ?       ?      ? 
1 1 1    7   40    0 o   13.815   0.7173  203.902   19.762  212.202   29.265  196.947   26.792   14.047   1.0417   13.582   0.9863 0.4649229 1.434554 
1 1 1    7   40    1 o   2.7512   0.7918   4.7884   5.9220   5.1709   6.6567   3.3368   12.967   2.5189   0.9571   2.9834   1.2616 -0.4644578 1.583515 
1 1 1    7   40    2 o   9.9440   0.6560  114.619   10.897  125.951   12.810   84.957   20.725   11.093   0.5774   8.7953   1.1782 2.297418 1.312071 
1 1 1    7   40    3 o   13.969   0.5956  217.866   14.365  234.165   16.988  176.977   26.907   15.132   0.5613   12.805   1.0506 2.326922 1.191180 
1 1 1    7   40    4 o   8.6656   0.7218   90.393   10.044  101.884   11.921   62.273   18.648   9.9642   0.5982   7.3670   1.3139 2.597264 1.443637 
1 1 1    7   40    5 o   9.1686   0.7308  105.677   10.231  122.044   12.059   63.639   19.326   10.924   0.5519   7.4130   1.3534 3.511073 1.461629 
1 1 1    7   40    6 o   17.908   0.6167  369.003   18.706  406.261   22.130  275.769   35.007   19.925   0.5553   15.892   1.1014 4.032380 1.233476 
1 1 1    7   40    7 o   9.0441   0.6182   86.223   10.713   85.268   13.360   87.943   17.933   9.0463   0.7384   9.0420   0.9917 0.4270554E-02 1.236373 
1 1 1    7   40    8 o   4.9776   1.0266   31.002   10.417   23.294   21.170   33.464   11.966   4.5207   1.7094   5.4344   1.1374 -0.9137397 2.053232 
1 1 1    7   40    9 o   4.6148   1.0366   25.211   9.8730   23.503   20.868   25.703   11.207   4.5098   1.6991   4.7198   1.1880 -0.2100391 2.073232 
1 1 1    7   40   10 o   3.8651   1.0343   9.7350   8.8661   30.935   21.186   5.2340   9.7620   4.9375   1.7333   2.7927   1.1289 2.144812 2.068523 
1 1 1    7   40   11 o   11.726   1.2080  155.460   28.330  155.460   28.330   0.0000   0.0000   11.726   1.2080  ?   ?       ?      ? 
1 1 1    7   40   12 o   5.2948   2.0323   39.397   30.209   39.397   30.209   0.0000   0.0000   5.2948   2.0323  ?   ?       ?      ? 
1 1 1    7   41    0 o   2.7115   0.8471  -2.6351   9.5374 -14.2391   14.854   5.5039   12.440   2.3949   1.1385   3.0281   1.2548 -0.6331563 1.694291 
1 1 1    7   41    1 o   3.3373   0.9335   5.1810   9.8214   20.171   15.372  -5.1597   12.767   4.1688   1.4752   2.5058   1.1443 1.663034 1.866955 
1 1 1    7   41    2 o   7.0382   0.7490   56.814   8.6944   58.975   10.132   50.778   16.932   7.5301   0.6728   6.5463   1.3384 0.9837751 1.497992 
1 1 1    7   41    3 f   4.5723   0.7864   27.288   8.0954   37.394   9.8790   6.6266   14.125   5.9335   0.8325   3.2111   1.3344 2.722407 1.572742 
1 1 1    7   41    4 o   9.8942   0.7071  120.859   11.372  138.773   13.499   77.088   21.101   11.604   0.5817   8.1849   1.2890 3.418584 1.414201 
1 1 1    7   41    5 o   9.2175   0.5961   91.230   9.8507   92.332   11.681   88.517   18.328   9.4449   0.6184   8.9900   1.0194 0.4548845 1.192274 
1 1 1    7   41    6 o   5.3656   0.7346   31.517   7.1369   30.550   8.5481   33.742   12.967   5.3728   0.7955   5.3584   1.2353 0.1438332E-01 1.469251 
1 1 1    8    0    0 o   2.3218   0.9279   7.0699   6.6087   6.6720   9.1680   7.5003   9.5351   2.2731   1.2934   2.3706   1.3309 -0.000000 0.000000 
1 1 1    8    0    1 o   43.511   0.8681  1900.03   75.398  1926.96  106.373  1872.83  106.887   43.824   1.2158   43.199   1.2394 -0.000000 0.000000 
1 1 1    8    0    2 o   32.556   0.7570  1063.99   49.156  1029.74   68.945  1099.39   70.103   32.021   1.0793   33.092   1.0617 -0.000000 0.000000 
1 1 1    8    0    3 o   64.255   1.1337  4145.72  145.479  4097.63  205.118  4194.39  206.365   63.879   1.6078   64.632   1.5987 -0.000000 0.000000 
1 1 1    8    0    4 o   53.652   1.0022  2890.93  107.336  2799.54  151.488  2983.06  152.106   52.795   1.4371   54.508   1.3973 -0.000000 0.000000 
1 1 1    8    0    5 o   17.039   0.6733  294.561   22.652  326.861   31.908  261.742   32.163   18.004   0.8911   16.073   1.0096 -0.000000 0.000000 
1 1 1    8    0    6 o   47.682   0.9329  2285.17   88.780  2211.54  125.280  2359.44  125.829   46.905   1.3379   48.458   1.3004 -0.000000 0.000000 
1 1 1    8    0    7 o   47.990   0.9372  2315.62   89.793  2339.93  126.755  2291.14  127.218   48.245   1.3159   47.734   1.3349 -0.000000 0.000000 
1 1 1    8    0    8 o   49.264   0.9530  2440.83   93.736  2424.67  132.367  2457.08  132.760   49.100   1.3503   49.428   1.3452 -0.000000 0.000000 
1 1 1    8    0    9 o   3.0886   1.1085   13.924   8.6486   11.505   12.186   16.379   12.276   2.8447   1.5367   3.3326   1.5980 -0.000000 0.000000 
1 1 1    8    0   10 o   5.8206   1.0625   41.428   10.812   53.481   15.184   29.032   15.399   7.0280   1.1803   4.6132   1.7671 -0.000000 0.000000 
1 1 1    8    0   11 o   14.826   0.6893  223.008   20.220  212.002   28.429  234.277   28.765   14.447   0.9948   15.205   0.9545 -0.000000 0.000000 
1 1 1    8    0   12 o   26.382   0.7266  700.643   38.179  728.914   53.892  672.160   54.094   26.922   1.0041   25.841   1.0506 -0.000000 0.000000 
1 1 1    8    0   13 o   43.391   0.8855  1891.28   76.675  1833.81  108.407  1948.80  108.462   42.727   1.2711   44.056   1.2332 -0.000000 0.000000 
1 1 1    8    0   14 o   63.313   1.1272  4025.72  142.520  3986.44  201.470  4065.06  201.639   63.002   1.6012   63.624   1.5868 -0.000000 0.000000 
1 1 1    8    0   15 o   2.8965   1.1587   9.9485   10.591   16.122   15.548   4.6038   14.466   3.3358   1.7555   2.4571   1.5126 -0.000000 0.000000 
1 1 1    8    0   16 o   23.089   1.0110  536.598   46.483  536.598   46.483   0.0000   0.0000   23.089   1.0110   23.089   1.0110 -0.000000 0.000000 
1 1 1    8    0   17 o   56.668   1.4749  3222.89  166.907  3222.89  166.907   0.0000   0.0000   56.668   1.4749   56.668   1.4749 -0.000000 0.000000 
1 1 1    8    0   18 o   69.359   1.7053  4829.37  236.236  4829.37  236.236   0.0000   0.0000   69.359   1.7053   69.359   1.7053 -0.000000 0.000000 
1 1 1    8    0   19 o   41.818   1.2288  1755.21  102.572   0.0000   0.0000  1755.21  102.572   41.818   1.2288   41.818   1.2288 -0.000000 0.000000 
1 1 1    8    0   20 o   48.837   1.3383  2393.99  130.499   0.0000   0.0000  2393.99  130.499   48.837   1.3383   48.837   1.3383 -0.000000 0.000000 
1 1 1    8    0   21 o   48.550   1.3418  2366.17  130.062   0.0000   0.0000  2366.17  130.062   48.550   1.3418   48.550   1.3418 -0.000000 0.000000 
1 1 1    8    0   22 o   20.202   0.7523  411.542   30.024  355.569   41.580  472.517   43.399   18.746   1.1181   21.657   1.0069 -0.000000 0.000000 
1 1 1    8    0   23 o   10.930   0.9707  124.843   20.005  122.976   26.176  127.465   31.019   10.872   1.2462   10.987   1.4885 -0.000000 0.000000 
1 1 1    8    0   24 o   37.664   0.8443  1425.07   63.414  1494.99   90.363  1357.21   89.016   38.580   1.1736   36.748   1.2142 -0.000000 0.000000 
1 1 1    8    0   25 o   7.2765   1.4929   68.015   19.805   89.211   27.387   44.782   28.674   8.9891   1.7008   5.5638   2.4541 -0.000000 0.000000 
1 1 1    8    0   26 o   77.156   1.3153  5999.72  202.682  5939.42  287.098  6059.62  286.176   76.765   1.8725   77.547   1.8475 -0.000000 0.000000 
1 1 1    8    0   27 o   52.934   1.0049  2819.52  106.209  2821.91  150.718  2817.17  149.693   52.955   1.4254   52.913   1.4168 -0.000000 0.000000 
1 1 1    8    0   28 o   51.410   0.9854  2661.68  101.134  2619.86  143.591  2702.84  142.467   51.005   1.4101   51.816   1.3769 -0.000000 0.000000 
1 1 1    8    0   29 o   20.594   0.7708  429.235   31.522  446.963   44.642  411.607   44.516   21.026   1.0679   20.161   1.1117 -0.000000 0.000000 
1 1 1    8    0   30 o   3.6993   1.4570   17.614   16.931   6.0210   25.314   26.998   22.776   3.1425   1.9640   4.2561   2.1528 -0.000000 0.000000 
1 1 1    8    0   31 o   18.148   0.7859  334.933   28.214  312.256   40.082  357.205   39.722   17.520   1.1554   18.775   1.0657 -0.000000 0.000000 
1 1 1    8    0   32 o   7.5847   1.4122   69.685   18.622   56.461   26.240   83.105   26.433   6.5662   2.2299   8.6033   1.7334 -0.000000 0.000000 
1 1 1    8    0   33 o   3.8458   1.4393   15.368   17.045   37.568   25.053  -3.7644   23.257   5.0445   2.2936   2.6471   1.7395 -0.000000 0.000000 
1 1 1    8    0   34 o   36.837   1.1892  1370.13   87.409  1370.13   87.409   0.0000   0.0000   36.837   1.1892   36.837   1.1892 -0.000000 0.000000 
1 1 1    8    0   35 o   3.9599   1.8555   23.289   16.453   23.289   16.453   0.0000   0.0000   3.9599   1.8555   3.9599   1.8555 -0.000000 0.000000 
1 1 1    8    0   36 o   31.255   0.7917  982.078   49.415  982.078   49.415   0.0000   0.0000   31.255   0.7917   31.255   0.7917 -0.000000 0.000000 
1 1 1    8    0   37 o   13.563   0.8770  187.058   23.563  187.058   23.563   0.0000   0.0000   13.563   0.8770   13.563   0.8770 -0.000000 0.000000 
1 1 1    8    0   38 o   3.2519   1.9879   9.7165   24.592   9.7165   24.592   0.0000   0.0000   3.2519   1.9879   3.2519   1.9879 -0.000000 0.000000 
1 1 1    8    0   39 o   2.5483   1.7027  -7.5788   23.860  -7.5788   23.860   0.0000   0.0000   2.5483   1.7027   2.5483   1.7027 -0.000000 0.000000 
1 1 1    8    0   40 o   14.622   1.2987  221.511   37.290  221.511   37.290   0.0000   0.0000   14.622   1.2987   14.622   1.2987 -0.000000 0.000000 
1 1 1    8    0   41 o   10.822   1.4987  125.652   30.662  125.652   30.662   0.0000   0.0000   10.822   1.4987   10.822   1.4987 -0.000000 0.000000 
1 1 1    8    0   42 o   2.7371   1.7960  -2.7512   24.655  -2.7512   24.655   0.0000   0.0000   2.7371   1.7960   2.7371   1.7960 -0.000000 0.000000 
1 1 1    8    0   43 o   15.012   0.8694  229.620   25.902  229.620   25.902   0.0000   0.0000   15.012   0.8694   15.012   0.8694 -0.000000 0.000000 
1 1 1    8    0   44 o   19.758   0.7861  395.480   30.951  395.480   30.951   0.0000   0.0000   19.758   0.7861   19.758   0.7861 -0.000000 0.000000 
1 1 1    8    0   45 o   12.941   0.9240  172.245   23.633  172.245   23.633   0.0000   0.0000   12.941   0.9240   12.941   0.9240 -0.000000 0.000000 
1 1 1    8    0   46 o   3.1314   1.7671   14.216   16.926   14.216   16.926   0.0000   0.0000   3.1314   1.7671   3.1314   1.7671 -0.000000 0.000000 
1 1 1    8    0   47 o   5.5209   1.8581   41.149   18.333   41.149   18.333   0.0000   0.0000   5.5209   1.8581   5.5209   1.8581 -0.000000 0.000000 
1 1 1    8    0   48 o   3.8100   1.8825   23.448   17.219   23.448   17.219   0.0000   0.0000   3.8100   1.8825   3.8100   1.8825 -0.000000 0.000000 
1 1 1    8    0   49 o   7.3291   1.3903   61.819   18.245   61.819   18.245   0.0000   0.0000   7.3291   1.3903   7.3291   1.3903 -0.000000 0.000000 
1 1 1    8    0   50 o   4.3218   1.8786   29.437   16.812   29.437   16.812   0.0000   0.0000   4.3218   1.8786   4.3218   1.8786 -0.000000 0.000000 
1 1 1    8    0   51 o   3.0903   1.7305   15.750   16.065   15.750   16.065   0.0000   0.0000   3.0903   1.7305   3.0903   1.7305 -0.000000 0.000000 
1 1 1    8    1    0 o   59.266   0.7446  3518.22   88.243  3459.05  124.899  3577.19  124.689   58.767   1.0627   59.764   1.0432 -0.9967766 1.489114 
1 1 1    8    1    1 o  109.651   1.2412 12077.32  272.192 12062.50  384.719 12092.18  385.157  109.584   1.7554  109.719   1.7552 -0.1348038 2.482347 
1 1 1    8    1    2 o   22.571   0.4769  509.803   21.528  512.672   30.413  506.921   30.477   22.634   0.6718   22.507   0.6771 0.1274357 0.9538099 
1 1 1    8    1    3 o   41.911   0.6064  1759.26   50.813  1712.92   71.901  1805.49   71.820   41.359   0.8692   42.463   0.8457 -1.104496 1.212739 
1 1 1    8    1    4 o   49.221   0.6679  2427.63   65.741  2478.22   93.018  2377.15   92.925   49.734   0.9352   48.708   0.9539 1.026676 1.335834 
1 1 1    8    1    5 o   49.897   0.6759  2496.90   67.406  2393.70   95.298  2600.22   95.354   48.862   0.9752   50.931   0.9361 -2.069374 1.351762 
1 1 1    8    1    6 o   19.696   0.4763  388.654   18.750  406.054   26.523  371.273   26.509   20.137   0.6586   19.254   0.6884 0.8829327 0.9526803 
1 1 1    8    1    7 o   33.593   0.5506  1131.14   36.982  1100.96   52.295  1161.34   52.307   33.143   0.7889   34.042   0.7683 -0.8986778 1.101193 
1 1 1    8    1    8 o   6.9307   0.5628   48.324   7.7313   40.479   10.826   56.489   11.045   6.3534   0.8520   7.5081   0.7355 -1.154704 1.125552 
1 1 1    8    1    9 o   32.471   0.5446  1056.70   35.367  1048.23   49.995  1065.19   50.038   32.340   0.7729   32.602   0.7674 -0.2611122 1.089206 
1 1 1    8    1   10 o   25.515   0.5053  652.302   25.778  672.880   36.475  631.769   36.435   25.918   0.7037   25.113   0.7254 0.8055515 1.010640 
1 1 1    8    1   11 o   11.118   0.4994  124.174   11.055  137.837   15.642  110.541   15.625   11.732   0.6667   10.504   0.7438 1.227572 0.9988331 
1 1 1    8    1   12 o   31.860   0.5414  1016.92   34.491  994.575   48.747  1039.32   48.809   31.509   0.7735   32.211   0.7576 -0.7020855 1.082765 
1 1 1    8    1   13 o   18.043   0.4848  326.077   17.483  312.712   24.776  339.331   24.674   17.674   0.7009   18.412   0.6701 -0.7377663 0.9696729 
1 1 1    8    1   14 o   9.5082   0.5451   90.516   10.354   96.610   14.751   84.598   14.536   9.8239   0.7507   9.1924   0.7907 0.6314955 1.090298 
1 1 1    8    1   15 o   21.078   0.4961  444.676   20.915  440.347   29.552  449.020   29.605   20.976   0.7044   21.181   0.6988 -0.2056961 0.9922748 
1 1 1    8    1   16 o   68.326   1.1916  4689.04  162.809  4593.42  230.123  4784.86  230.370   67.626   1.7014   69.026   1.6687 -1.400566 2.383174 
1 1 1    8    1   17 o   25.415   0.7272  646.917   36.965  647.769   52.405  646.073   52.149   25.431   1.0303   25.398   1.0266 0.3317833E-01 1.454487 
1 1 1    8    1   18 o   94.873   1.5583  9064.22  295.626  9259.00  417.991  8869.28  418.165   95.900   2.1793   93.846   2.2279 2.054184 3.116575 
1 1 1    8    1   19 o  100.219   1.6327 10122.65  327.250 10047.20  462.847 10198.07  462.757   99.842   2.3179  100.595   2.3001 -0.7528381 3.265433 
1 1 1    8    1   20 o   23.648   0.7238  560.211   34.234  562.697   48.449  557.732   48.379   23.700   1.0221   23.595   1.0252 0.1049080 1.447660 
1 1 1    8    1   21 o   27.799   0.7558  776.282   41.911  813.211   58.171  736.422   60.435   28.491   1.0209   27.108   1.1147 1.383234 1.511535 
1 1 1    8    1   22 o   50.271   0.8189  2489.13   78.190  2397.21   95.688  2673.83  135.641   48.917   0.9781   51.625   1.3137 -2.707779 1.637825 
1 1 1    8    1   23 o   19.345   0.5316  374.953   20.547  394.692   29.061  355.225   29.054   19.855   0.7318   18.835   0.7713 1.020056 1.063208 
1 1 1    8    1   24 o   31.367   0.5597  985.435   35.112  978.986   49.711  991.856   49.601   31.265   0.7950   31.470   0.7881 -0.2052555 1.119413 
1 1 1    8    1   25 o   40.802   0.6149  1668.21   50.173  1641.33   70.936  1695.12   70.974   40.473   0.8763   41.132   0.8628 -0.6590385 1.229771 
1 1 1    8    1   26 o   13.021   0.6455  170.061   16.807  167.318   23.803  172.788   23.736   12.916   0.9215   13.126   0.9042 -0.2101593 1.290972 
1 1 1    8    1   27 o   60.195   0.7707  3641.17   92.776  3587.39  131.195  3694.97  131.215   59.748   1.0979   60.641   1.0819 -0.8935089 1.541397 
1 1 1    8    1   28 o   36.232   0.5848  1317.29   42.368  1288.41   59.910  1346.18   59.924   35.834   0.8360   36.631   0.8179 -0.7972794 1.169548 
1 1 1    8    1   29 o   23.531   0.5349  555.568   25.173  554.911   35.764  556.213   35.438   23.517   0.7604   23.545   0.7526 -0.2836037E-01 1.069826 
1 1 1    8    1   30 o   27.381   0.5434  752.686   29.757  746.151   42.195  759.152   41.971   27.262   0.7739   27.500   0.7631 -0.2379913 1.086860 
1 1 1    8    1   31 o   19.193   0.5405  369.940   20.733  355.126   29.320  384.756   29.323   18.807   0.7795   19.579   0.7488 -0.7718754 1.080910 
1 1 1    8    1   32 o   8.7767   0.8270   79.818   13.502  110.635   19.677   52.393   18.562   10.482   0.9386   7.0716   1.3619 3.410176 1.653994 
1 1 1    8    1   33 o   10.303   0.6944  106.920   14.307  104.635   19.997  109.316   20.478   10.190   0.9811   10.416   0.9830 -0.2253284 1.388873 
1 1 1    8    1   34 o   9.0280   0.9611   84.780   15.960   86.341   19.731   81.826   27.142   9.2427   1.0674   8.8133   1.5987 0.4293823 1.922292 
1 1 1    8    1   35 o   15.870   0.7345  261.684   21.356  273.427   25.850  236.438   37.902   16.483   0.7841   15.256   1.2422 1.227840 1.469000 
1 1 1    8    1   36 o   17.369   0.6872  307.665   22.571  313.948   27.891  295.741   38.422   17.658   0.7898   17.079   1.1249 0.5793304 1.374412 
1 1 1    8    1   37 o   9.0082   0.9379   77.788   16.325   64.096   20.156  103.896   27.833   7.9330   1.2704   10.083   1.3801 -2.150491 1.875830 
1 1 1    8    1   38 o   15.044   0.8608  230.379   25.890  228.019   36.073  232.887   37.181   14.967   1.2051   15.121   1.2295 -0.1534929 1.721583 
1 1 1    8    1   39 o   18.982   0.8013  367.244   30.292  407.372   42.998  327.702   42.682   20.030   1.0733   17.934   1.1900 2.096214 1.602557 
1 1 1    8    1   40 o   6.2196   1.9373   41.078   26.687   0.0000   0.0000   41.078   26.687  ?   ?    6.2196   1.9373      ?      ? 
1 1 1    8    1   41 o   6.0930   1.3602   39.005   18.806   48.110   26.687   30.022   26.506   6.6436   1.9079   5.5424   1.9391 1.101131 2.720373 
1 1 1    8    1   42 o   10.290   1.0403  110.497   21.346  101.073   30.163  119.951   30.212   9.8314   1.5340   10.748   1.4055 -0.9166327 2.080524 
1 1 1    8    1   43 o   19.928   0.6721  403.419   25.426  398.432   31.299  413.096   43.599   19.813   0.7898   20.043   1.0876 -0.2295685 1.344178 
1 1 1    8    1   44 o   8.4796   0.8457   75.039   14.267   67.839   20.439   81.882   19.926   8.0614   1.2677   8.8978   1.1197 -0.8364162 1.691375 
1 1 1    8    1   45 o   7.6812   0.9063   63.067   13.542   70.139   19.182   56.040   19.122   8.1967   1.1701   7.1657   1.3843 1.030917 1.812596 
1 1 1    8    1   46 o   7.4893   0.9417   60.853   13.701   52.385   19.391   69.294   19.360   6.8643   1.4575   8.1144   1.1930 -1.250046 1.883487 
1 1 1    8    1   47 o   5.7093   1.0453   37.000   12.376   48.611   17.609   25.665   17.398   6.5984   1.3787   4.8202   1.5715 1.778204 2.090565 
1 1 1    8    1   48 o   5.3525   1.0759   33.465   12.080   35.733   17.129   31.221   17.038   5.5306   1.5074   5.1744   1.5355 0.3562660 2.151728 
1 1 1    8    1   49 o   10.327   0.7133  115.023   14.316  145.497   20.347   85.148   20.146   11.785   0.8633   8.8691   1.1358 2.915613 1.426604 
1 1 1    8    1   50 o   4.6804   0.9122   20.934   11.614   50.110   16.529  -7.5192   16.323   6.5819   1.3017   2.7788   1.2781 3.803087 1.824326 
1 1 1    8    1   51 o   6.3041   0.9737   48.085   12.298   34.344   17.437   61.688   17.348   5.2065   1.5553   7.4017   1.1719 -2.195168 1.947359 
1 1 1    8    2    0 o   33.309   0.5299  1110.36   35.302  1116.63   50.068  1104.16   49.783   33.402   0.7495   33.215   0.7494 0.1870537 1.059860 
1 1 1    8    2    1 o   63.406   0.7846  4028.02   99.485  3971.09  140.469  4085.31  140.917   62.956   1.1156   63.856   1.1034 -0.9003830 1.569104 
1 1 1    8    2    2 f   21.835   0.4744  477.260   20.710  493.060   29.298  461.482   29.278   22.197   0.6600   21.473   0.6817 0.7230930 0.9488403 
1 1 1    8    2    3 o   63.509   0.7919  4043.61  100.580  4018.07  142.419  4069.03  142.066   63.308   1.1248   63.709   1.1150 -0.4015732 1.583769 
1 1 1    8    2    4 o   26.573   0.5038  707.400   26.744  746.266   37.882  668.776   37.763   27.302   0.6938   25.844   0.7306 1.457962 1.007506 
1 1 1    8    2    5 o   41.373   0.6061  1715.52   50.145  1748.98   70.883  1682.00   70.948   41.777   0.8483   40.968   0.8659 0.8095627 1.212211 
1 1 1    8    2    6 o   36.372   0.5691  1325.80   41.393  1308.44   58.515  1343.18   58.561   36.133   0.8097   36.610   0.7998 -0.4775620 1.138113 
1 1 1    8    2    7 o   31.200   0.5352  975.611   33.393  957.477   47.235  993.728   47.214   30.910   0.7641   31.491   0.7497 -0.5809669 1.070416 
1 1 1    8    2    8 o   20.370   0.4814  415.817   19.599  398.296   27.672  433.452   27.762   19.939   0.6939   20.802   0.6673 -0.8628082 0.9627280 
1 1 1    8    2    9 o   17.289   0.4764  299.665   16.449  281.696   23.263  317.633   23.263   16.769   0.6936   17.809   0.6531 -1.039326 0.9527338 
1 1 1    8    2   10 o   22.539   0.4911  508.836   22.138  512.924   31.265  504.726   31.350   22.630   0.6908   22.448   0.6983 0.1819687 0.9822482 
1 1 1    8    2   11 o   32.306   0.5444  1045.87   35.167  1025.46   49.748  1066.25   49.720   31.990   0.7775   32.622   0.7621 -0.6313496 1.088727 
1 1 1    8    2   12 o   40.967   0.6053  1681.96   49.583  1728.19   70.172  1635.87   70.070   41.530   0.8448   40.404   0.8671 1.126663 1.210642 
1 1 1    8    2   13 o   52.210   0.6964  2732.00   72.702  2796.17  102.823  2667.85  102.811   52.825   0.9732   51.596   0.9963 1.228874 1.392782 
1 1 1    8    2   14 o   20.842   0.4922  435.162   20.488  461.895   28.991  408.487   28.959   21.483   0.6747   20.202   0.7167 1.281242 0.9843772 
1 1 1    8    2   15 f   36.710   0.7096  1357.10   48.991  1371.42   60.012  1328.51   84.823   37.012   0.8107   36.407   1.1649 0.6051369 1.419264 
1 1 1    8    2   16 o   12.709   0.7292  162.284   18.450  144.608   26.114  179.903   26.071   12.015   1.0867   13.403   0.9726 -1.388613 1.458384 
1 1 1    8    2   17 o   15.482   0.7141  239.946   22.105  232.004   30.931  248.236   31.601   15.220   1.0161   15.744   1.0036 -0.5237246 1.428197 
1 1 1    8    2   18 o   36.504   0.8171  1335.15   59.646  1300.45   84.170  1370.15   84.534   36.027   1.1681   36.982   1.1429 -0.9544754 1.634271 
1 1 1    8    2   19 o   24.620   0.7230  606.630   35.599   0.0000   0.0000  606.630   35.599  ?   ?    24.620   0.7230      ?      ? 
1 1 1    8    2   20 o   99.551   1.6249 10000.52  323.492  9861.19  457.573 10139.74  457.400   98.851   2.3144  100.251   2.2813 -1.399338 3.249756 
1 1 1    8    2   21 o   18.654   0.7511  347.959   27.957  339.201   38.065  358.215   41.195   18.400   1.0344   18.907   1.0894 -0.5067959 1.502220 
1 1 1    8    2   22 o   40.673   0.7367  1634.51   56.754  1587.53   69.371  1729.60   98.693   39.814   0.8712   41.532   1.1882 -1.717117 1.473330 
1 1 1    8    2   23 o   22.708   0.5263  516.409   23.897  525.254   33.586  507.340   34.009   22.905   0.7332   22.510   0.7554 0.3947830 1.052696 
1 1 1    8    2   24 o   15.441   0.5822  237.742   17.923  265.719   26.262  213.351   24.522   16.288   0.8062   14.594   0.8402 1.693983 1.164391 
1 1 1    8    2   25 o   29.413   0.5518  866.655   32.443  832.467   45.744  901.257   46.019   28.829   0.7934   29.998   0.7671 -1.169081 1.103544 
1 1 1    8    2   26 o   21.246   0.5449  452.363   23.152  457.566   32.770  447.178   32.712   21.368   0.7668   21.124   0.7743 0.2443867 1.089747 
1 1 1    8    2   27 o   7.2593   0.9544   55.576   13.267   31.473   18.455   81.362   19.088   5.5194   1.5870   8.9992   1.0605 -3.479743 1.908767 
1 1 1    8    2   28 o   9.4442   0.7464   89.809   14.073   83.869   19.951   95.690   19.853   9.1311   1.0925   9.7572   1.0173 -0.6260996 1.492828 
1 1 1    8    2   29 o   13.109   0.6143  172.672   16.097  165.487   22.738  179.891   22.792   12.835   0.8858   13.384   0.8515 -0.5492353 1.228671 
1 1 1    8    2   30 o   17.179   0.5571  297.084   19.073  268.435   27.002  325.611   26.944   16.347   0.8259   18.011   0.7480 -1.664276 1.114284 
1 1 1    8    2   31 o   24.005   0.5339  578.512   25.624  565.415   36.282  591.546   36.194   23.732   0.7644   24.277   0.7454 -0.5445118 1.067708 
1 1 1    8    2   32 o   5.2338   1.1491   28.615   14.283   8.0709   24.222   39.567   17.685   4.3498   1.7710   6.1177   1.4648 -1.767846 2.298275 
1 1 1    8    2   33 o   17.927   0.5451  322.870   19.545  322.557   27.664  323.181   27.617   17.918   0.7720   17.936   0.7699 -0.1756096E-01 1.090241 
1 1 1    8    2   34 o   18.939   0.6309  363.069   20.528  364.659   23.648  358.207   41.349   19.061   0.6203   18.818   1.0987 0.2431259 1.261708 
1 1 1    8    2   35 o   20.120   0.6795  410.889   25.419  414.802   30.824  402.572   44.939   20.306   0.7590   19.933   1.1272 0.3728428 1.358940 
1 1 1    8    2   36 o   27.139   0.5444  741.313   29.549  756.180   41.949  726.671   41.629   27.411   0.7652   26.868   0.7747 0.5423069 1.088882 
1 1 1    8    2   37 o   13.123   0.6200  173.740   16.269  169.536   22.943  177.991   23.073   12.962   0.8850   13.284   0.8685 -0.3215132 1.239930 
1 1 1    8    2   38 o   17.820   0.7165  333.139   23.486  290.516   40.941  354.046   28.674   16.891   1.2119   18.748   0.7647 -1.857054 1.433007 
1 1 1    8    2   39 o   8.1682   1.2738   72.007   20.344   57.558   28.244   87.588   29.328   7.2778   1.9146   9.0585   1.6807 -1.780684 2.547659 
1 1 1    8    2   40 o   5.0007   1.3091   21.462   17.447   25.145   24.026   17.353   25.377   5.1814   1.8431   4.8201   1.8594 0.3612280 2.618129 
1 1 1    8    2   41 o   12.196   0.9552  155.252   22.849  121.694   32.401  188.453   32.228   10.827   1.4963   13.566   1.1879 -2.738768 1.910464 
1 1 1    8    2   42 o   3.8652   1.1929  -2.7307   17.453   0.9209   24.647  -6.4032   24.717   3.9988   1.7166   3.7317   1.6570 0.2671545 2.385850 
1 1 1    8    2   43 o   3.8199   1.1458   2.8577   14.581   1.1255   18.084   6.0754   24.648   3.4567   1.4767   4.1831   1.7525 -0.7264488 2.291700 
1 1 1    8    2   44 o   9.4597   0.7775   93.385   14.495   76.222   20.616  110.164   20.384   8.5610   1.2041   10.358   0.9839 -1.797455 1.554952 
1 1 1    8    2   45 o   14.239   0.6178  208.036   17.445  243.302   25.057  174.865   24.301   15.435   0.8117   13.042   0.9316 2.392631 1.235617 
1 1 1    8    2   46 o   11.863   0.6730  146.227   15.739  117.416   22.025  176.288   22.498   10.626   1.0364   13.099   0.8588 -2.473196 1.345940 
1 1 1    8    2   47 o   6.0323   1.0399   41.479   12.528   34.415   17.812   48.395   17.623   5.4864   1.5531   6.5782   1.3833 -1.091825 2.079870 
1 1 1    8    2   48 o   5.1992   1.0583   31.281   12.111   20.177   17.223   42.141   17.033   4.3544   1.5593   6.0439   1.4312 -1.689540 2.116551 
1 1 1    8    2   49 o   13.566   0.6149  192.819   16.667  181.501   23.200  204.892   23.961   13.146   0.8824   13.987   0.8566 -0.8407688 1.229770 
1 1 1    8    2   50 o   12.544   0.6333  167.290   15.865  175.283   22.312  159.114   22.565   12.870   0.8668   12.217   0.9235 0.6532621 1.266546 
1 1 1    8    2   51 o   4.3779   1.0753   22.578   11.810   15.299   16.434   30.354   16.985   3.8458   1.4928   4.9099   1.5481 -1.064113 2.150593 
1 1 1    8    3    0 o   34.558   0.5384  1195.59   37.208  1171.35   52.655  1219.77   52.587   34.208   0.7696   34.908   0.7532 -0.7005348 1.076879 
1 1 1    8    3    1 o   93.363   1.0763  8754.55  200.952  8892.03  283.907  8616.53  284.472   94.101   1.5085   92.625   1.5356 1.476212 2.152611 
1 1 1    8    3    2 o   41.778   0.6017  1748.03   50.265  1706.96   70.921  1789.49   71.250   41.285   0.8589   42.272   0.8428 -0.9873428 1.203326 
1 1 1    8    3    3 o   46.651   0.6436  2180.72   60.046  2155.14   85.003  2206.20   84.831   46.378   0.9164   46.925   0.9039 -0.5474739 1.287193 
1 1 1    8    3    4 o   60.004   0.7620  3612.27   91.449  3583.66  129.416  3640.80  129.240   59.766   1.0827   60.242   1.0727 -0.4764481 1.524084 
1 1 1    8    3    5 o   57.125   0.7376  3274.42   84.269  3266.82  119.163  3282.01  119.184   57.059   1.0442   57.191   1.0420 -0.1329079 1.475164 
1 1 1    8    3    6 o   12.357   0.4689  152.945   11.588  154.811   16.378  151.075   16.397   12.433   0.6587   12.282   0.6675 0.1511955 0.9377913 
1 1 1    8    3    7 o   43.969   0.6281  1939.44   55.220  1886.55   78.059  1992.43   78.127   43.367   0.9000   44.571   0.8764 -1.203880 1.256219 
1 1 1    8    3    8 o   26.929   0.5110  726.942   27.505  752.291   38.809  701.359   38.987   27.402   0.7081   26.456   0.7368 0.9459229 1.021957 
1 1 1    8    3    9 o   40.779   0.6031  1667.09   49.184  1661.67   69.459  1672.54   69.655   40.712   0.8530   40.845   0.8527 -0.1329613 1.206121 
1 1 1    8    3   10 o   52.497   0.6991  2765.07   73.405  2782.11  103.769  2748.00  103.853   52.660   0.9853   52.335   0.9922 0.3250809 1.398298 
1 1 1    8    3   11 o   15.806   0.4816  250.394   15.206  264.597   21.515  236.220   21.493   16.255   0.6618   15.357   0.6998 0.8976412 0.9631466 
1 1 1    8    3   12 o   13.937   0.4881  194.770   13.582  182.715   19.295  206.606   19.121   13.508   0.7142   14.366   0.6655 -0.8572693 0.9762028 
1 1 1    8    3   13 o   26.832   0.5138  720.758   27.571  711.846   39.020  729.643   38.962   26.666   0.7316   26.998   0.7216 -0.3316975 1.027617 
1 1 1    8    3   14 o   31.507   0.5403  994.028   34.031  956.586   48.096  1031.57   48.159   30.912   0.7779   32.102   0.7501 -1.189886 1.080658 
1 1 1    8    3   15 f   19.369   0.5995  372.323   21.915  365.899   26.755  385.424   38.205   19.121   0.6996   19.617   0.9738 -0.4961281 1.199061 
1 1 1    8    3   16 o   55.372   1.0250  3075.59  113.507  3082.97  160.361  3068.19  160.686   55.439   1.4463   55.305   1.4527 0.1338081 2.049911 
1 1 1    8    3   17 o   46.999   0.9291  2217.31   87.179  2368.38  123.211  2065.85  123.370   48.608   1.2674   45.390   1.3590 3.218555 1.858263 
1 1 1    8    3   18 o   45.639   1.2913  2087.79  117.872   0.0000   0.0000  2087.79  117.872  ?   ?    45.639   1.2913      ?      ? 
1 1 1    8    3   19 o   59.921   1.0798  3597.05  129.408   0.0000   0.0000  3597.05  129.408  ?   ?    59.921   1.0798      ?      ? 
1 1 1    8    3   20 o   8.4401   0.9241   71.341   15.579   76.673   22.468   66.404   21.621   8.7438   1.2848   8.1364   1.3287 0.6074009 1.848273 
1 1 1    8    3   21 o   48.481   0.9479  2360.89   91.660  2149.22  129.143  2575.76  130.116   46.282   1.3952   50.680   1.2837 -4.397888 1.895886 
1 1 1    8    3   22 o   58.395   0.9078  3381.36  100.448  3299.54  122.959  3545.53  174.161   57.375   1.0715   59.416   1.4656 -2.040558 1.815547 
1 1 1    8    3   23 o   33.874   0.5706  1149.08   38.654  1162.10   54.812  1136.21   54.520   34.065   0.8045   33.683   0.8093 0.3818855 1.141139 
1 1 1    8    3   24 o   44.450   0.6392  1980.69   56.780  2079.13   80.459  1883.03   80.140   45.553   0.8831   43.347   0.9244 2.205471 1.278455 
1 1 1    8    3   25 f   12.358   0.6484  153.207   16.006  144.753   22.660  161.626   22.612   12.017   0.9429   12.700   0.8903 -0.6827421 1.296764 
1 1 1    8    3   26 o   46.332   0.6545  2153.73   60.643  2191.56   85.748  2115.87   85.777   46.740   0.9173   45.923   0.9339 0.8169479 1.309046 
1 1 1    8    3   27 o   30.835   0.5570  953.276   34.351  952.516   48.568  954.038   48.591   30.823   0.7879   30.847   0.7876 -0.2464485E-01 1.114024 
1 1 1    8    3   28 o   43.906   0.6357  1936.24   55.790  2012.50   78.989  1860.33   78.809   44.772   0.8821   43.040   0.9155 1.732464 1.271351 
1 1 1    8    3   29 o   22.767   0.5369  520.267   24.431  541.120   34.583  499.493   34.518   23.224   0.7446   22.310   0.7736 0.9140530 1.073708 
1 1 1    8    3   30 o   16.096   0.5641  259.862   18.145  275.009   26.130  245.756   25.216   16.549   0.7895   15.642   0.8060 0.9062815 1.128252 
1 1 1    8    3   31 o   19.389   0.5434  377.462   21.069  376.071   30.007  378.814   29.589   19.353   0.7752   19.425   0.7616 -0.7183266E-01 1.086763 
1 1 1    8    3   32 f   45.697   0.6494  2103.06   59.332  2037.27   83.835  2169.08   83.982   44.976   0.9320   46.417   0.9046 -1.441719 1.298850 
1 1 1    8    3   33 o   21.736   0.6557  467.286   26.939  450.985   32.819  500.954   47.165   21.187   0.7745   22.286   1.0582 -1.098362 1.311341 
1 1 1    8    3   34 o   5.8657   1.2323   35.401   14.907   34.650   18.225   36.918   25.912   5.7239   1.5527   6.0075   1.9141 -0.2835932 2.464649 
1 1 1    8    3   35 o   4.3040   1.1716   12.665   13.838   10.850   17.440   15.751   22.738   3.9864   1.5404   4.6217   1.7658 -0.6352773 2.343249 
1 1 1    8    3   36 o   15.852   0.5749  253.267   18.191  234.213   25.594  272.719   25.860   15.245   0.8394   16.458   0.7856 -1.213393 1.149717 
1 1 1    8    3   37 o   28.021   0.6849  801.383   35.849  771.684   62.547  815.912   43.747   27.575   1.1341   28.467   0.7684 -0.8920879 1.369897 
1 1 1    8    3   38 o   28.385   0.6923  826.451   36.625  784.325   63.897  847.064   44.696   27.774   1.1503   28.995   0.7707 -1.221556 1.384658 
1 1 1    8    3   39 o   5.7083   1.3392   31.663   18.850   46.785   25.876   14.564   27.516   6.5926   1.8740   4.8241   1.9137 1.768510 2.678469 
1 1 1    8    3   40 o   10.907   0.9720  122.883   21.121  129.182   29.147  115.917   30.649   11.219   1.2990   10.595   1.4464 0.6241512 1.944051 
1 1 1    8    3   41 o   14.330   1.2236  210.653   35.067  210.653   35.067   0.0000   0.0000   14.330   1.2236  ?   ?       ?      ? 
1 1 1    8    3   42 o   7.2083   1.2974   57.777   19.303   39.265   27.456   75.873   27.144   6.0708   1.9739   8.3457   1.6843 -2.274845 2.594828 
1 1 1    8    3   43 o   5.8856   1.2405   37.400   15.138   36.471   18.584   39.233   26.098   5.7696   1.5691   6.0017   1.9219 -0.2321191 2.481032 
1 1 1    8    3   44 o   15.442   0.5937  243.297   18.328  249.142   25.778  237.323   26.062   15.635   0.8244   15.249   0.8545 0.3860435 1.187346 
1 1 1    8    3   45 o   9.6970   0.7793   98.214   15.012  109.914   21.105   86.233   21.357   10.310   1.0235   9.0843   1.1755 1.225550 1.558667 
1 1 1    8    3   46 o   8.5485   0.8046   76.651   13.755   75.810   19.546   77.477   19.359   8.4977   1.1501   8.5992   1.1256 -0.1014986 1.609260 
1 1 1    8    3   47 o   13.395   0.6132  185.624   16.428  186.424   23.113  184.807   23.354   13.428   0.8606   13.363   0.8738 0.6512833E-01 1.226492 
1 1 1    8    3   48 o   8.2693   0.8019   73.211   13.182   63.128   18.174   84.404   19.149   7.6419   1.1891   8.8968   1.0762 -1.254940 1.603766 
1 1 1    8    3   49 o   9.3128   0.7432   92.989   13.841   90.887   19.368   95.182   19.785   9.2047   1.0521   9.4209   1.0501 -0.2162085 1.486461 
1 1 1    8    3   50 o   11.215   0.6647  134.471   14.910  134.485   21.025  134.458   21.146   11.218   0.9371   11.212   0.9430 0.5637169E-02 1.329484 
1 1 1    8    3   51 o   5.4408   1.0926   37.489   12.485   40.587   17.594   34.347   17.718   5.6866   1.5184   5.1950   1.5714 0.4916430 2.185135 
1 1 1    8    4    0 o   56.270   0.7167  3173.12   80.655  3146.38  113.902  3200.01  114.224   56.032   1.0164   56.508   1.0107 -0.4761734 1.433377 
1 1 1    8    4    1 o   43.299   0.6093  1877.92   52.762  1873.42   74.515  1882.44   74.719   43.247   0.8615   43.351   0.8618 -0.1039276 1.218568 
1 1 1    8    4    2 o   31.646   0.5275  1002.98   33.377  967.645   47.051  1038.78   47.356   31.085   0.7568   32.208   0.7352 -1.123547 1.055098 
1 1 1    8    4    3 o   11.794   0.4649  139.584   10.937  150.497   15.403  128.486   15.533   12.261   0.6281   11.328   0.6856 0.9332113 0.9298512 
1 1 1    8    4    4 o   72.094   0.8743  5222.59  126.050  5294.78  178.426  5150.67  178.099   72.594   1.2289   71.595   1.2438 0.9988327 1.748519 
1 1 1    8    4    5 o   9.5394   0.4832   91.255   9.2042   96.675   12.986   85.783   13.048   9.8249   0.6609   9.2539   0.7050 0.5710039 0.9663049 
1 1 1    8    4    6 o   21.732   0.4841  473.338   21.027  495.199   29.755  451.531   29.718   22.234   0.6691   21.230   0.6999 1.004641 0.9682888 
1 1 1    8    4    7 o   27.097   0.5109  735.860   27.679  713.357   39.112  758.435   39.175   26.681   0.7330   27.513   0.7119 -0.8316898 1.021800 
1 1 1    8    4    8 o   73.513   0.8919  5435.52  131.137  5471.21  185.348  5399.74  185.565   73.757   1.2565   73.270   1.2663 0.4866333 1.783892 
1 1 1    8    4    9 o   25.552   0.5045  654.098   25.777  663.878   36.384  644.242   36.526   25.744   0.7066   25.360   0.7202 0.3844109 1.008948 
1 1 1    8    4   10 o   36.752   0.5747  1354.58   42.210  1416.90   59.642  1292.05   59.747   37.602   0.7931   35.903   0.8321 1.698750 1.149481 
1 1 1    8    4   11 o   39.854   0.5978  1592.44   47.614  1519.87   67.279  1665.26   67.393   38.942   0.8638   40.766   0.8266 -1.823788 1.195594 
1 1 1    8    4   12 o   50.900   0.6856  2596.63   69.780  2645.45   98.711  2547.86   98.658   51.379   0.9606   50.421   0.9784 0.9585991 1.371109 
1 1 1    8    4   13 o   6.7930   0.6409   46.228   8.6782   41.341   12.122   51.365   12.429   6.4243   0.9435   7.1618   0.8677 -0.7375412 1.281835 
1 1 1    8    4   14 o   43.225   0.6232  1871.06   53.867  1827.84   76.105  1914.45   76.255   42.724   0.8907   43.726   0.8720 -1.001770 1.246440 
1 1 1    8    4   15 o  153.066   2.0810 23640.60  601.515 23421.00  736.637 24080.04  1042.04  152.339   2.4178  153.792   3.3878 -1.453476 4.162074 
1 1 1    8    4   16 f   32.037   0.6530  1005.27   39.845  957.856   48.810  1099.98   68.985   30.935   0.7889   33.140   1.0408 -2.204525 1.306021 
1 1 1    8    4   17 o   76.884   1.3061  5940.63  200.829  5972.51  283.702  5908.60  284.329   77.092   1.8400   76.675   1.8541 0.4164581 2.612168 
1 1 1    8    4   18 o   20.164   0.7060  406.859   28.470   0.0000   0.0000  406.859   28.470  ?   ?    20.164   0.7060      ?      ? 
1 1 1    8    4   19 f   23.307   0.7175  543.659   33.443   0.0000   0.0000  543.659   33.443  ?   ?    23.307   0.7175      ?      ? 
1 1 1    8    4   20 o   26.466   0.7496  701.851   39.650  702.806   55.099  700.825   57.102   26.485   1.0402   26.446   1.0796 0.3929520E-01 1.499158 
1 1 1    8    4   21 o   36.388   0.7046  1318.42   48.354  1302.81   59.069  1350.12   84.188   36.073   0.8187   36.702   1.1469 -0.6285324 1.409158 
1 1 1    8    4   22 o   25.520   0.6649  662.849   31.587  682.021   38.527  623.534   55.171   26.101   0.7380   24.939   1.1061 1.162010 1.329760 
1 1 1    8    4   23 o   60.496   0.7718  3669.53   93.386  3661.28  132.007  3677.80  132.130   60.427   1.0923   60.564   1.0908 -0.1363449 1.543690 
1 1 1    8    4   24 o   5.6078   1.0720   32.117   12.215   37.119   18.834   28.485   16.048   5.9655   1.5606   5.2501   1.4701 0.7154689 2.143982 
1 1 1    8    4   25 o   17.571   0.5670  309.309   19.923  309.112   28.333  309.501   28.021   17.565   0.8065   17.577   0.7971 -0.1142311E-01 1.133956 
1 1 1    8    4   26 o   34.803   0.5769  1214.35   40.154  1202.26   56.728  1226.49   56.844   34.629   0.8191   34.977   0.8126 -0.3479309 1.153787 
1 1 1    8    4   27 o   25.778   0.5414  666.221   27.910  669.252   39.434  663.178   39.509   25.837   0.7631   25.719   0.7681 0.1179314 1.082723 
1 1 1    8    4   28 o   30.918   0.5548  959.137   34.299  986.710   48.611  931.803   48.400   31.362   0.7750   30.475   0.7941 0.8874912 1.109608 
1 1 1    8    4   29 o   13.521   0.6042  184.035   16.282  166.297   23.009  201.827   23.043   12.864   0.8943   14.178   0.8126 -1.313773 1.208371 
1 1 1    8    4   30 o   24.878   0.5403  622.232   26.825  574.925   37.924  669.598   37.948   23.927   0.7925   25.830   0.7346 -1.902668 1.080586 
1 1 1    8    4   31 o   31.186   0.5556  976.713   34.639  941.384   48.755  1012.72   49.222   30.615   0.7963   31.757   0.7750 -1.142494 1.111131 
1 1 1    8    4   32 o   21.817   0.5307  478.215   23.156  480.038   32.908  476.427   32.588   21.858   0.7528   21.776   0.7483 0.8174706E-01 1.061394 
1 1 1    8    4   33 o   18.766   0.6402  355.945   20.450  357.372   23.453  351.418   41.772   18.876   0.6212   18.655   1.1196 0.2206192 1.280375 
1 1 1    8    4   34 o   26.052   0.6287  680.958   28.035  678.010   32.169  690.266   57.169   25.989   0.6189   26.116   1.0945 -0.1275482 1.257380 
1 1 1    8    4   35 o   15.028   0.6956  233.695   17.517  238.593   20.047  217.886   36.019   15.412   0.6504   14.644   1.2298 0.7680216 1.391233 
1 1 1    8    4   36 o   22.956   0.6588  530.023   28.503  526.035   34.847  538.083   49.544   22.862   0.7621   23.049   1.0747 -0.1874409 1.317543 
1 1 1    8    4   37 o   11.250   0.8371  128.174   17.749  129.995   30.829  127.271   21.707   11.280   1.3665   11.221   0.9673 0.5925179E-01 1.674243 
1 1 1    8    4   38 o   9.8465   1.0143  109.144   17.304   80.107   29.827  123.873   21.244   8.6289   1.7871   11.064   0.9600 -2.435281 2.028684 
1 1 1    8    4   39 o   18.570   0.8224  351.240   30.526  367.580   43.449  335.314   42.897   19.002   1.1433   18.138   1.1825 0.8643570 1.644842 
1 1 1    8    4   40 o   13.344   0.8930  182.843   23.751  165.580   33.528  200.234   33.651   12.695   1.3205   13.993   1.2025 -1.297293 1.785940 
1 1 1    8    4   41 f   13.276   0.9161  181.168   24.238  161.485   33.618  202.473   34.977   12.511   1.3435   14.040   1.2456 -1.528357 1.832108 
1 1 1    8    4   42 o   9.3933   0.9225   85.485   16.717   69.655   20.593  116.070   28.625   8.2127   1.2538   10.574   1.3536 -2.361154 1.844998 
1 1 1    8    4   43 o   16.333   0.7268  276.530   22.104  281.782   26.936  265.698   38.682   16.652   0.8088   16.014   1.2078 0.6385040 1.453580 
1 1 1    8    4   44 o   4.9971   1.1298   26.705   12.770   25.323   18.224   28.038   17.900   4.9000   1.6089   5.0941   1.5866 -0.1941705 2.259610 
1 1 1    8    4   45 o   4.9077   1.0551   24.586   12.378   40.532   17.599   8.9778   17.412   6.0423   1.4703   3.7732   1.5138 2.269173 2.110288 
1 1 1    8    4   46 o   7.0498   0.9687   54.170   13.364   62.270   19.117   46.428   18.689   7.6652   1.2470   6.4343   1.4828 1.230946 1.937402 
1 1 1    8    4   47 o   3.6055   0.9699   4.2701   11.617 -17.5042   16.926   23.662   15.973   2.5800   1.2232   4.6310   1.5056 -2.051012 1.939823 
1 1 1    8    4   48 o   3.2687   0.9842   2.2009   11.574  -5.0461   16.618   9.0284   16.130   2.9485   1.3301   3.5889   1.4510 -0.6403592 1.968361 
1 1 1    8    4   49 o   3.9643   1.0520   14.647   11.577   22.837   16.942   7.4710   15.857   4.4817   1.5513   3.4469   1.4215 1.034788 2.104090 
1 1 1    8    4   50 o   3.4754   1.0123   8.5270   11.352   8.6057   15.753   8.4420   16.373   3.4612   1.4208   3.4897   1.4422 -0.2845240E-01 2.024565 
1 1 1    8    5    0 o   9.0759   0.4669   82.476   8.4745   82.155   12.053   82.790   11.917   9.0583   0.6653   9.0935   0.6553 -0.3513718E-01 0.9338174 
1 1 1    8    5    1 o   47.759   0.6471  2286.59   61.798  2246.78   87.371  2326.45   87.421   47.342   0.9228   48.176   0.9073 -0.8339386 1.294104 
1 1 1    8    5    2 o   35.607   0.5552  1270.36   39.532  1246.85   55.889  1293.91   55.924   35.277   0.7921   35.938   0.7781 -0.6607666 1.110358 
1 1 1    8    5    3 o   30.688   0.5249  943.467   32.213  941.991   45.547  944.943   45.566   30.664   0.7427   30.712   0.7418 -0.4807854E-01 1.049709 
1 1 1    8    5    4 o   51.633   0.6870  2674.90   70.940  2678.05  100.473  2671.76  100.178   51.663   0.9724   51.603   0.9707 0.6036377E-01 1.373948 
1 1 1    8    5    5 o   64.561   0.8053  4188.58  103.977  4180.04  147.140  4197.09  146.951   64.494   1.1407   64.627   1.1369 -0.1324692 1.610532 
1 1 1    8    5    6 o   12.843   0.4719  165.609   12.078  181.341   17.070  149.838   17.092   13.456   0.6343   12.229   0.6988 1.226564 0.9437615 
1 1 1    8    5    7 o   33.482   0.5503  1123.59   36.850  1131.51   52.010  1115.61   52.218   33.601   0.7739   33.363   0.7826 0.2378044 1.100635 
1 1 1    8    5    8 o   45.090   0.6375  2039.38   57.450  1950.87   81.125  2128.43   81.368   44.105   0.9197   46.074   0.8830 -1.968636 1.274959 
1 1 1    8    5    9 o   27.003   0.5119  730.455   27.645  734.843   39.054  726.048   39.139   27.084   0.7210   26.921   0.7269 0.1629562 1.023815 
1 1 1    8    5   10 o   30.485   0.5328  931.065   32.483  913.971   45.917  948.190   45.959   30.204   0.7601   30.765   0.7469 -0.5611897 1.065677 
1 1 1    8    5   11 o   50.296   0.6806  2535.71   68.463  2529.35   96.832  2542.06   96.809   50.233   0.9638   50.359   0.9612 -0.1263657 1.361197 
1 1 1    8    5   12 o   61.181   0.7757  3752.74   94.898  3823.52  134.211  3681.96  134.202   61.759   1.0866   60.603   1.1072 1.156933 1.551317 
1 1 1    8    5   13 o   9.6367   0.5381   92.964   10.371   91.460   14.649   94.475   14.685   9.5585   0.7663   9.7149   0.7558 -0.1564102 1.076285 
1 1 1    8    5   14 o   15.510   0.4905  240.765   15.215  240.904   21.394  240.622   21.643   15.515   0.6895   15.506   0.6979 0.9223938E-02 0.9810491 
1 1 1    8    5   15 o   89.450   1.2733  8004.75  215.118  7933.13  263.384  8148.24  372.823   88.922   1.4810   89.978   2.0717 -1.056412 2.546646 
1 1 1    8    5   16 o   58.504   0.9280  3450.17  101.998  3487.03  124.836  3376.15  176.907   59.002   1.0579   58.005   1.5249 0.9970894 1.855941 
1 1 1    8    5   17 o   5.6885   1.0897   33.349   12.862   26.113   18.023   40.859   18.361   5.1196   1.5917   6.2574   1.4888 -1.137777 2.179410 
1 1 1    8    5   18 o   50.285   0.9629  2532.02   96.841   0.0000   0.0000  2532.02   96.841  ?   ?    50.285   0.9629      ?      ? 
1 1 1    8    5   19 o   19.229   0.7102  370.077   27.313   0.0000   0.0000  370.077   27.313  ?   ?    19.229   0.7102      ?      ? 
1 1 1    8    5   20 f   46.637   0.9241  2181.67   86.165  2109.20  121.505  2254.98  122.209   45.856   1.3249   47.418   1.2886 -1.562126 1.848194 
1 1 1    8    5   21 o   51.514   0.8262  2604.62   80.936  2488.82   99.030  2837.57  140.456   49.843   0.9934   53.184   1.3205 -3.340977 1.652433 
1 1 1    8    5   22 o   40.216   0.7196  1575.18   55.027  1481.84   67.132  1766.33   96.066   38.463   0.8727   41.968   1.1445 -3.505314 1.439262 
1 1 1    8    5   23 o   42.524   0.7661  1816.37   61.430  1822.58   75.316  1804.02  106.175   42.653   0.8829   42.396   1.2522 0.2570610 1.532159 
1 1 1    8    5   24 o   56.607   0.7379  3213.61   83.533  3264.51  118.077  3162.61  118.190   57.057   1.0347   56.157   1.0523 0.9002304 1.475810 
1 1 1    8    5   25 o   49.274   0.6772  2435.38   66.722  2372.72   94.285  2498.25   94.433   48.637   0.9693   49.911   0.9460 -1.273529 1.354409 
1 1 1    8    5   26 o   37.943   0.5935  1443.73   45.037  1438.56   63.727  1448.90   63.657   37.875   0.8413   38.012   0.8373 -0.1363716 1.186963 
1 1 1    8    5   27 o   26.339   0.5396  695.835   28.416  676.922   40.308  714.522   40.067   25.982   0.7757   26.696   0.7504 -0.7141933 1.079262 
1 1 1    8    5   28 o   22.016   0.5351  486.257   23.560  480.849   33.320  491.664   33.319   21.893   0.7610   22.139   0.7525 -0.2456131 1.070199 
1 1 1    8    5   29 o   12.869   0.6135  166.417   15.788  170.240   22.339  162.601   22.317   13.017   0.8580   12.721   0.8772 0.2967625 1.227061 
1 1 1    8    5   30 o   31.264   0.5554  981.413   34.728  983.478   49.140  979.352   49.086   31.297   0.7851   31.231   0.7859 0.6584358E-01 1.110814 
1 1 1    8    5   31 f   25.327   0.5363  644.133   27.167  641.076   38.304  647.227   38.537   25.267   0.7580   25.387   0.7590 -0.1207752 1.072659 
1 1 1    8    5   32 o   29.553   0.6386  875.557   32.304  871.998   37.066  886.800   65.878   29.481   0.6287   29.625   1.1119 -0.1448078 1.277272 
1 1 1    8    5   33 o   20.211   0.6078  401.699   21.303  392.720   24.489  429.623   43.187   19.787   0.6188   20.636   1.0464 -0.8496094 1.215699 
1 1 1    8    5   34 o   22.267   0.5997  475.397   23.261  452.352   26.654  549.007   47.637   21.226   0.6279   23.308   1.0219 -2.081903 1.199358 
1 1 1    8    5   35 o   19.403   0.6345  377.699   21.099  375.785   24.221  383.724   42.967   19.344   0.6260   19.462   1.1039 -0.1171589 1.269055 
1 1 1    8    5   36 o   13.467   0.7650  190.106   19.090  202.559   23.466  165.731   32.829   14.178   0.8275   12.756   1.2868 1.422104 1.529939 
1 1 1    8    5   37 o   8.9784   1.1359   84.478   19.927   80.002   28.565   88.721   27.811   8.6585   1.7102   9.2982   1.4955 -0.6396818 2.271869 
1 1 1    8    5   38 f   4.5838   1.2162   13.927   14.729   27.288   24.975   6.8026   18.238   5.3650   1.8820   3.8025   1.5409 1.562531 2.432382 
1 1 1    8    5   39 o   25.108   1.1212  641.667   56.299   0.0000   0.0000  641.667   56.299  ?   ?    25.108   1.1212      ?      ? 
1 1 1    8    5   40 o   26.703   0.7843  726.311   41.865  702.818   58.161  751.572   60.309   26.256   1.1076   27.150   1.1106 -0.8939667 1.568516 
1 1 1    8    5   41 o   8.1646   1.2162   73.977   19.807   42.812   28.376  103.588   27.659   6.3211   2.0019   10.008   1.3818 -3.687016 2.432491 
1 1 1    8    5   42 o   6.4807   1.2583   45.899   16.172   45.543   19.764   46.618   28.132   6.4603   1.5495   6.5011   1.9831 -0.4075384E-01 2.516675 
1 1 1    8    5   43 o   8.3126   1.0861   78.824   16.128   86.728   19.665   62.583   28.188   9.1808   1.0710   7.4444   1.8899 1.736313 2.172233 
1 1 1    8    5   44 o   11.721   0.8365  146.505   18.426  154.275   22.897  132.227   31.039   12.261   0.9337   11.180   1.3881 1.081124 1.672935 
1 1 1    8    5   45 o   7.3170   0.9213   57.399   13.190   56.005   18.920   58.716   18.399   7.1597   1.3712   7.4743   1.2308 -0.3146882 1.842566 
1 1 1    8    5   46 o   10.869   0.6994  123.391   15.083  139.300   21.203  107.091   21.462   11.613   0.9129   10.126   1.0597 1.486658 1.398705 
1 1 1    8    5   47 o   3.6266   0.9987   6.2646   11.609   21.231   16.370  -8.8809   16.467   4.4432   1.5256   2.8100   1.2893 1.633234 1.997432 
1 1 1    8    5   48 o   6.2998   0.9500   45.646   12.343   71.498   17.714   21.246   17.209   8.1796   1.0828   4.4200   1.5612 3.759643 1.899968 
1 1 1    8    5   49 o   4.1064   0.9523   12.663   11.550   36.670   16.210 -12.0965   16.462   5.5610   1.4445   2.6517   1.2413 2.909318 1.904539 
1 1 1    8    5   50 f   6.1475   1.0083   45.361   12.156   46.097   17.327   44.648   17.058   6.1969   1.4275   6.0980   1.4244 0.9892082E-01 2.016577 
1 1 1    8    6    0 o   4.8492   0.6318   23.939   5.9937   26.456   8.6662   21.632   8.2986   5.1374   0.8434   4.5610   0.9410 0.5764427 1.263653 
1 1 1    8    6    1 o   47.058   0.6409  2220.85   60.306  2178.24   85.258  2263.51   85.313   46.604   0.9147   47.511   0.8978 -0.9060135 1.281706 
1 1 1    8    6    2 o   12.360   0.4583  153.014   11.328  152.225   16.108  153.786   15.932   12.328   0.6533   12.392   0.6429 -0.6335831E-01 0.9165457 
1 1 1    8    6    3 o   35.389   0.5566  1255.41   39.386  1219.79   55.622  1291.22   55.777   34.884   0.7972   35.893   0.7770 -1.008930 1.113243 
1 1 1    8    6    4 o   37.467   0.5729  1407.34   42.927  1404.24   60.778  1410.43   60.638   37.426   0.8120   37.509   0.8083 -0.8280945E-01 1.145727 
1 1 1    8    6    5 o   13.732   0.4687  188.836   12.867  182.290   18.058  195.589   18.340   13.490   0.6693   13.974   0.6562 -0.4838686 0.9373447 
1 1 1    8    6    6 o   15.588   0.4673  243.467   14.560  253.206   20.605  233.755   20.577   15.900   0.6480   15.276   0.6735 0.6238470 0.9345790 
1 1 1    8    6    7 o   39.120   0.5910  1534.84   46.192  1453.91   65.218  1616.30   65.433   38.083   0.8563   40.158   0.8147 -2.075237 1.181918 
1 1 1    8    6    8 o   26.352   0.5080  695.620   26.771  690.432   37.796  700.844   37.924   26.253   0.7198   26.450   0.7169 -0.1974087 1.015916 
1 1 1    8    6    9 o   40.272   0.5989  1625.65   48.233  1603.44   68.141  1647.95   68.282   39.995   0.8519   40.548   0.8420 -0.5524139 1.197760 
1 1 1    8    6   10 o   22.361   0.4929  500.801   22.030  480.675   31.107  521.053   31.204   21.909   0.7099   22.812   0.6839 -0.9027843 0.9857667 
1 1 1    8    6   11 o   78.492   0.9382  6184.83  147.278  6138.85  208.232  6230.86  208.334   78.199   1.3314   78.785   1.3222 -0.5859604 1.876381 
1 1 1    8    6   12 f   6.5267   0.6393   42.648   8.3325   39.566   11.652   45.874   11.920   6.2852   0.9270   6.7682   0.8806 -0.4830017 1.278559 
1 1 1    8    6   13 f   35.102   0.5639  1233.62   39.582  1257.27   55.942  1209.91   56.013   35.439   0.7893   34.764   0.8056 0.6746864 1.127816 
1 1 1    8    6   14 o   34.524   0.6732  1173.84   44.118  1133.28   53.980  1255.46   76.564   33.647   0.8022   35.400   1.0814 -1.752842 1.346438 
1 1 1    8    6   15 o   35.794   0.7010  1287.79   47.184  1297.16   57.750  1268.97   81.836   35.999   0.8021   35.588   1.1498 0.4110413 1.401902 
1 1 1    8    6   16 o   25.672   0.6298  659.468   30.461  658.741   37.268  660.931   52.869   25.656   0.7263   25.689   1.0290 -0.3262901E-01 1.259537 
1 1 1    8    6   17 o   70.620   1.2211  5008.09  172.457  5032.25  243.511  4983.78  244.274   70.792   1.7199   70.448   1.7337 0.3441162 2.442109 
1 1 1    8    6   18 o   62.304   1.1116  3889.31  138.511   0.0000   0.0000  3889.31  138.511  ?   ?    62.304   1.1116      ?      ? 
1 1 1    8    6   19 o   14.343   0.7314  205.905   20.980   0.0000   0.0000  205.905   20.980  ?   ?    14.343   0.7314      ?      ? 
1 1 1    8    6   20 o   44.072   1.2706  1947.72  111.993   0.0000   0.0000  1947.72  111.993  ?   ?    44.072   1.2706      ?      ? 
1 1 1    8    6   21 o   85.705   1.2092  7269.52  196.801  7022.51  240.980  7764.17  341.015   83.627   1.4408   87.784   1.9424 -4.156754 2.418404 
1 1 1    8    6   22 o   55.214   0.8683  3003.97   90.963  2892.36  111.193  3229.79  158.159   53.718   1.0350   56.710   1.3944 -2.992802 1.736566 
1 1 1    8    6   23 f   34.930   0.6957  1203.09   46.079  1162.56   56.329  1285.07   80.116   34.067   0.8267   35.792   1.1192 -1.724808 1.391418 
1 1 1    8    6   24 o   19.717   0.5414  389.030   21.340  400.608   30.728  378.241   29.660   20.000   0.7682   19.433   0.7631 0.5661221 1.082819 
1 1 1    8    6   25 o   11.832   0.6385  140.240   15.061  142.387   22.272  138.431   20.444   11.914   0.9347   11.750   0.8700 0.1641874 1.276950 
1 1 1    8    6   26 o   21.269   0.5380  453.440   22.887  449.758   32.298  457.153   32.437   21.182   0.7624   21.356   0.7594 -0.1736202 1.076094 
1 1 1    8    6   27 o   24.318   0.5375  593.217   26.131  577.169   37.073  609.061   36.837   23.990   0.7727   24.646   0.7473 -0.6561623 1.074967 
1 1 1    8    6   28 o   16.738   0.5618  281.438   18.788  292.171   26.391  270.408   26.754   17.064   0.7733   16.413   0.8151 0.6509590 1.123533 
1 1 1    8    6   29 f   20.939   0.5314  440.426   22.235  421.672   31.574  458.876   31.318   20.495   0.7703   21.384   0.7323 -0.8890171 1.062838 
1 1 1    8    6   30 f   13.510   0.5887  183.398   15.899  180.837   22.719  185.856   22.258   13.416   0.8467   13.603   0.8181 -0.1870155 1.177399 
1 1 1    8    6   31 o   35.489   0.7060  1254.12   47.271  1224.80   57.628  1314.41   82.645   34.905   0.8255   36.072   1.1455 -1.166996 1.411989 
1 1 1    8    6   32 o   24.486   0.6220  598.357   26.172  593.647   30.058  613.120   53.219   24.327   0.6178   24.644   1.0797 -0.3172817 1.243993 
1 1 1    8    6   33 o   29.374   0.6538  884.057   32.600  897.732   37.454  841.314   66.216   29.910   0.6261   28.838   1.1481 1.072613 1.307696 
1 1 1    8    6   34 o   26.053   0.6564  710.279   28.728  733.782   33.019  637.079   58.272   27.037   0.6106   25.068   1.1623 1.968628 1.312894 
1 1 1    8    6   35 o   24.312   0.6183  586.201   25.844  577.001   29.636  615.411   52.807   23.971   0.6182   24.654   1.0710 -0.6827602 1.236585 
1 1 1    8    6   36 o   5.9853   1.3579   36.760   18.418   37.011   25.896   36.503   26.201   5.9973   1.9138   5.9732   1.9270 0.2412081E-01 2.715876 
1 1 1    8    6   37 o   12.713   0.8146  165.946   19.194  159.379   33.930  169.037   23.276   12.488   1.3585   12.939   0.8994 -0.4513254 1.629288 
1 1 1    8    6   38 o   16.708   0.7046  280.519   22.160  289.726   38.760  276.047   27.010   16.874   1.1485   16.542   0.8164 0.3326397 1.409104 
1 1 1    8    6   39 o   11.786   0.8255  140.732   18.515  145.000   31.641  138.510   22.832   11.886   1.3310   11.686   0.9769 0.1996870 1.651030 
1 1 1    8    6   40 o   12.711   0.9254  165.991   23.520  162.957   32.801  169.201   33.743   12.594   1.3023   12.829   1.3151 -0.2356081 1.850814 
1 1 1    8    6   41 o   9.9541   1.1140  104.841   21.509   89.223   29.857  121.691   31.013   9.0785   1.7070   10.830   1.4318 -1.751046 2.228038 
1 1 1    8    6   42 f   14.836   0.7345  220.017   20.662  208.928   25.190  242.818   36.122   14.329   0.8790   15.344   1.1771 -1.014106 1.469070 
1 1 1    8    6   43 o   3.7517   1.1325   2.4449   14.519   2.7661   18.123   1.8691   24.262   3.5318   1.4923   3.9716   1.7039 -0.4397817 2.265044 
1 1 1    8    6   44 o   12.638   0.8130  170.957   18.962  179.923   23.186  152.848   32.952   13.258   0.8744   12.019   1.3708 1.238917 1.625991 
1 1 1    8    6   45 o   8.6898   0.8182   79.531   14.033   94.104   19.906   65.134   19.787   9.5220   1.0453   7.8575   1.2591 1.664517 1.636434 
1 1 1    8    6   46 o   4.6359   1.0334   20.947   12.134   38.465   17.196   3.5744   17.124   5.8404   1.4725   3.4314   1.4503 2.409025 2.066798 
1 1 1    8    6   47 o   4.9105   0.9212   21.682   12.113  -8.5165   16.824   54.179   17.453   2.8499   1.3060   6.9712   1.2996 -4.121211 1.842422 
1 1 1    8    6   48 o   3.8644   1.0447   13.076   11.541   6.5194   16.367   19.559   16.276   3.4580   1.4366   4.2708   1.5173 -0.8127964 2.089483 
1 1 1    8    6   49 o   7.6787   0.8989   68.259   13.007   83.940   17.895   50.700   18.937   8.8392   1.0123   6.5182   1.4857 2.320976 1.797771 
1 1 1    8    6   50 o   12.605   0.6224  169.639   15.664  177.090   21.903  161.839   22.410   12.917   0.8478   12.293   0.9115 0.6239853 1.244816 
1 1 1    8    7    0 o   16.688   0.4488  279.147   14.954  259.629   21.079  298.923   21.218   16.100   0.6546   17.277   0.6140 -1.177105 0.8975349 
1 1 1    8    7    1 o   18.651   0.4560  348.487   17.001  334.656   23.989  362.444   24.098   18.279   0.6562   19.023   0.6334 -0.7447968 0.9120215 
1 1 1    8    7    2 o   25.258   0.4880  639.392   24.631  670.641   34.909  608.414   34.758   25.874   0.6746   24.642   0.7053 1.231621 0.9759471 
1 1 1    8    7    3 f   51.453   0.6824  2656.97   70.219  2674.69   99.272  2639.23   99.337   51.626   0.9615   51.281   0.9686 0.3447914 1.364733 
1 1 1    8    7    4 o   62.574   0.7842  3933.41   98.142  3935.09  138.858  3931.73  138.729   62.587   1.1093   62.561   1.1088 0.2651596E-01 1.568408 
1 1 1    8    7    5 o   88.306   1.0343  7857.67  182.625  7652.27  258.446  8062.52  258.097   87.144   1.4829   89.468   1.4424 -2.323753 2.068681 
1 1 1    8    7    6 o   55.399   0.7221  3080.33   79.989  3001.80  113.147  3158.80  113.097   54.690   1.0344   56.107   1.0079 -1.417091 1.444243 
1 1 1    8    7    7 o   65.461   0.8142  4304.51  106.597  4269.20  150.705  4339.86  150.797   65.191   1.1559   65.731   1.1471 -0.5395432 1.628448 
1 1 1    8    7    8 o   49.478   0.6727  2455.27   66.562  2430.50   94.059  2480.11   94.207   49.227   0.9554   49.728   0.9472 -0.5010681 1.345341 
1 1 1    8    7    9 o   52.802   0.7010  2795.73   74.018  2742.57  104.604  2849.05  104.750   52.298   1.0001   53.306   0.9825 -1.008095 1.401964 
1 1 1    8    7   10 o   65.100   0.8111  4250.72  105.595  4300.85  149.258  4200.48  149.409   65.486   1.1396   64.715   1.1544 0.7710419 1.622123 
1 1 1    8    7   11 o   53.912   0.7111  2912.91   76.641  2808.59  108.326  3017.46  108.448   52.944   1.0230   54.881   0.9880 -1.937042 1.422246 
1 1 1    8    7   12 o   40.295   0.6008  1625.98   48.408  1665.93   68.457  1586.03   68.462   40.791   0.8391   39.799   0.8601 0.9915237 1.201616 
1 1 1    8    7   13 o   27.890   0.5201  778.566   29.013  771.054   40.994  786.105   41.068   27.756   0.7385   28.025   0.7327 -0.2697849 1.040293 
1 1 1    8    7   14 o   40.312   0.7544  1656.80   56.744  1712.07   69.431  1545.63   98.472   41.356   0.8394   39.269   1.2538 2.086643 1.508873 
1 1 1    8    7   15 o   12.758   0.6331  164.425   15.132  167.237   18.501  158.743   26.299   12.927   0.7156   12.589   1.0445 0.3379536 1.266130 
1 1 1    8    7   16 o   23.385   0.6325  555.157   27.632  569.804   33.782  525.548   48.032   23.862   0.7079   22.907   1.0484 0.9550419 1.265006 
1 1 1    8    7   17 o   47.674   0.9311  2275.67   88.778   0.0000   0.0000  2275.67   88.778  ?   ?    47.674   0.9311      ?      ? 
1 1 1    8    7   18 o   47.693   0.9332  2277.99   89.014   0.0000   0.0000  2277.99   89.014  ?   ?    47.693   0.9332      ?      ? 
1 1 1    8    7   19 o   17.387   0.7555  302.606   26.273   0.0000   0.0000  302.606   26.273  ?   ?    17.387   0.7555      ?      ? 
1 1 1    8    7   20 o   55.002   1.0239  3030.95  112.630   0.0000   0.0000  3030.95  112.630  ?   ?    55.002   1.0239      ?      ? 
1 1 1    8    7   21 o   16.636   0.6771  280.909   20.470  286.131   24.435  268.619   37.488   16.906   0.7227   16.367   1.1453 0.5393200 1.354210 
1 1 1    8    7   22 f   29.097   0.6510  825.440   36.004  778.911   43.928  920.662   62.842   27.889   0.7876   30.305   1.0368 -2.415928 1.302015 
1 1 1    8    7   23 o   26.138   0.6861  703.086   33.288  737.264   40.731  634.346   57.764   27.133   0.7506   25.144   1.1487 1.989307 1.372168 
1 1 1    8    7   24 o   28.107   0.5456  791.306   30.668  799.008   43.567  783.741   43.177   28.242   0.7713   27.971   0.7718 0.2711525 1.091156 
1 1 1    8    7   25 o   16.331   0.5594  267.542   18.259  260.267   26.073  274.546   25.580   16.112   0.8091   16.550   0.7728 -0.4379196 1.118851 
1 1 1    8    7   26 o   23.983   0.5354  576.625   25.680  574.548   36.240  578.720   36.395   23.940   0.7569   24.027   0.7574 -0.8673286E-01 1.070756 
1 1 1    8    7   27 o   38.460   0.5965  1484.66   45.883  1470.74   64.843  1498.62   64.932   38.279   0.8470   38.641   0.8402 -0.3623657 1.193034 
1 1 1    8    7   28 o   25.491   0.5358  652.202   27.305  632.692   38.613  671.717   38.617   25.109   0.7689   25.874   0.7463 -0.7654400 1.071508 
1 1 1    8    7   29 o   18.804   0.5421  354.921   20.382  345.511   28.639  364.577   29.012   18.551   0.7719   19.057   0.7612 -0.5060062 1.084104 
1 1 1    8    7   30 o   34.404   0.5718  1189.17   39.327  1147.37   55.589  1231.06   55.643   33.796   0.8224   35.012   0.7946 -1.216141 1.143604 
1 1 1    8    7   31 o   5.6110   1.1426   30.277   12.072   27.688   13.855   38.438   24.598   5.1303   1.3368   6.0916   1.8535 -0.9613261 2.285272 
1 1 1    8    7   32 o   27.993   0.6220  780.021   30.119  771.904   34.678  804.941   60.764   27.741   0.6250   28.245   1.0757 -0.5038414 1.244070 
1 1 1    8    7   33 o   23.594   0.6207  562.838   25.138  564.783   28.940  556.858   50.739   23.722   0.6100   23.465   1.0812 0.2570839 1.241352 
1 1 1    8    7   34 o   17.217   0.6552  303.277   18.973  306.980   21.694  291.232   39.126   17.486   0.6203   16.949   1.1543 0.5372696 1.310386 
1 1 1    8    7   35 o   4.6506   1.1382   18.140   11.771   14.847   13.766   27.093   22.697   4.0161   1.3979   5.2851   1.7967 -1.269028 2.276441 
1 1 1    8    7   36 o   5.6892   1.2780   30.864   17.260   49.002   25.172   14.768   23.713   6.7568   1.8214   4.6216   1.7933 2.135186 2.556063 
1 1 1    8    7   37 o   19.723   0.7095  411.155   25.638  347.771   44.595  442.449   31.334   18.484   1.2063   20.963   0.7474 -2.478691 1.419080 
1 1 1    8    7   38 o   15.871   0.7326  261.084   21.573  239.852   37.593  271.508   26.342   15.334   1.2258   16.407   0.8028 -1.072905 1.465258 
1 1 1    8    7   39 o   19.732   0.6634  385.741   25.011  424.417   43.007  365.978   30.744   20.428   1.0526   19.035   0.8075 1.392757 1.326724 
1 1 1    8    7   40 o   7.8064   1.2944   66.614   20.023   52.649   27.884   81.481   28.771   6.9321   1.9366   8.6807   1.7180 -1.748599 2.588773 
1 1 1    8    7   41 f   5.4396   1.2655   30.925   15.665   33.908   19.221   25.027   27.031   5.6128   1.6214   5.2663   1.9436 0.3465343 2.531051 
1 1 1    8    7   42 o   9.0831   1.1252   84.967   20.441   84.967   20.441   0.0000   0.0000   9.0831   1.1252  ?   ?       ?      ? 
1 1 1    8    7   43 o   7.9534   1.0943   70.154   16.264   74.684   20.380   62.209   26.991   8.4803   1.2016   7.4264   1.8292 1.053894 2.188584 
1 1 1    8    7   44 o   15.486   0.7121  247.746   20.939  248.296   25.892  246.707   35.600   15.588   0.8305   15.384   1.1571 0.2041311 1.424270 
1 1 1    8    7   45 o   3.7871   1.0538   9.2740   12.056   1.6918   17.094   16.778   17.005   3.3543   1.4344   4.2198   1.5440 -0.8654540 2.107511 
1 1 1    8    7   46 o   10.671   0.6997  118.952   14.880  127.731   20.815  109.776   21.280   11.096   0.9379   10.245   1.0385 0.8510523 1.399401 
1 1 1    8    7   47 o   3.5929   1.0302   8.4344   11.600   11.967   16.568   5.0375   16.246   3.8000   1.4921   3.3858   1.4208 0.4142790 2.060358 
1 1 1    8    7   48 o   9.1972   0.7354   90.456   13.476   82.908   19.209   97.771   18.911   8.7885   1.0929   9.6060   0.9843 -0.8174543 1.470809 
1 1 1    8    7   49 o   10.753   0.6756  124.552   14.347  143.894   20.117  104.532   20.468   11.675   0.8616   9.8321   1.0409 1.842622 1.351190 
1 1 1    8    7   50 o   3.9026   0.9326   11.129   11.153 -13.6621   16.080   34.114   15.483   2.5271   1.1964   5.2782   1.4308 -2.751058 1.865121 
1 1 1    8    8    0 o   21.823   0.4630  477.289   20.177  445.399   28.427  509.669   28.644   21.087   0.6741   22.559   0.6349 -1.472279 0.9259728 
1 1 1    8    8    1 o   16.080   0.4521  259.183   14.524  271.272   20.472  246.933   20.608   16.459   0.6219   15.702   0.6563 0.7569571 0.9041412 
1 1 1    8    8    2 o   4.9323   0.6666   25.229   6.3345   25.750   8.8857   24.690   9.0328   4.9878   0.9248   4.8767   0.9603 0.1111007 1.333192 
1 1 1    8    8    3 o   24.309   0.4857  592.019   23.603  613.507   33.434  570.671   33.325   24.750   0.6754   23.869   0.6981 0.8809299 0.9713646 
1 1 1    8    8    4 o   18.826   0.4708  355.006   17.725  361.042   25.016  348.919   25.118   18.987   0.6587   18.665   0.6729 0.3220921 0.9416496 
1 1 1    8    8    5 o   27.320   0.5094  748.058   27.815  715.375   39.339  780.734   39.334   26.722   0.7361   27.918   0.7044 -1.196171 1.018847 
1 1 1    8    8    6 o   53.069   0.7011  2825.68   74.416  2812.81  105.349  2838.51  105.131   52.947   0.9948   53.190   0.9883 -0.2425423 1.402279 
1 1 1    8    8    7 o   41.690   0.6093  1742.69   50.771  1671.70   71.761  1813.84   71.841   40.838   0.8786   42.542   0.8444 -1.704548 1.218570 
1 1 1    8    8    8 o   61.161   0.7746  3752.58   94.745  3693.03  133.934  3812.23  134.045   60.674   1.1037   61.649   1.0872 -0.9742737 1.549234 
1 1 1    8    8    9 o   18.705   0.4820  350.770   17.995  375.895   25.410  325.494   25.486   19.379   0.6556   18.032   0.7067 1.347294 0.9639928 
1 1 1    8    8   10 o   38.727   0.5880  1501.73   45.544  1494.13   64.332  1509.36   64.485   38.629   0.8327   38.825   0.8305 -0.1964417 1.176031 
1 1 1    8    8   11 o   26.129   0.5108  683.411   26.690  668.163   37.691  698.747   37.799   25.837   0.7294   26.422   0.7153 -0.5851803 1.021599 
1 1 1    8    8   12 o   73.335   0.8884  5392.02  130.293  5351.23  184.205  5432.86  184.319   73.057   1.2607   73.613   1.2519 -0.5564423 1.776722 
1 1 1    8    8   13 o   10.341   0.5306  107.030   10.971  106.499   15.647  107.544   15.388   10.315   0.7584   10.366   0.7422 -0.5068016E-01 1.061178 
1 1 1    8    8   14 o   16.866   0.6034  284.622   19.186  284.323   23.487  285.222   33.260   16.856   0.6967   16.876   0.9854 -0.2060509E-01 1.206820 
1 1 1    8    8   15 o   14.953   0.6403  232.084   17.752  248.091   21.832  200.852   30.495   15.745   0.6933   14.160   1.0768 1.585064 1.280655 
1 1 1    8    8   16 f   32.763   0.6602  1053.19   41.090  1008.93   50.236  1142.66   71.421   31.750   0.7911   33.776   1.0573 -2.026897 1.320488 
1 1 1    8    8   17 o   26.243   0.7302  689.264   38.324   0.0000   0.0000  689.264   38.324  ?   ?    26.243   0.7302      ?      ? 
1 1 1    8    8   18 o   70.300   1.2145  4954.89  170.764   0.0000   0.0000  4954.89  170.764  ?   ?    70.300   1.2145      ?      ? 
1 1 1    8    8   19 o   72.624   1.2480  5288.36  181.274   0.0000   0.0000  5288.36  181.274  ?   ?    72.624   1.2480      ?      ? 
1 1 1    8    8   20 o   21.667   0.6431  477.656   26.382  446.625   44.499  494.474   32.760   21.110   1.0540   22.225   0.7370 -1.114754 1.286125 
1 1 1    8    8   21 o   11.878   0.7866  141.573   16.516  141.701   19.288  141.220   31.978   11.895   0.8107   11.860   1.3482 0.3524685E-01 1.573156 
1 1 1    8    8   22 o   19.625   0.6609  381.462   24.107  373.982   29.003  398.178   43.359   19.325   0.7504   19.925   1.0880 -0.6001015 1.321709 
1 1 1    8    8   23 o   44.742   0.7668  1966.48   65.252  1879.70   79.865  2140.74  113.169   43.307   0.9221   46.177   1.2254 -2.870174 1.533540 
1 1 1    8    8   24 o   26.062   0.5393  680.862   28.073  726.060   39.913  636.610   39.494   26.920   0.7413   25.204   0.7835 1.715530 1.078615 
1 1 1    8    8   25 o   59.952   0.7682  3611.39   92.106  3633.38  130.273  3589.41  130.242   60.136   1.0832   59.769   1.0895 0.3666496 1.536341 
1 1 1    8    8   26 f   23.707   0.5346  563.502   25.335  587.642   36.034  539.902   35.629   24.210   0.7442   23.204   0.7677 1.006170 1.069220 
1 1 1    8    8   27 o   25.131   0.5366  633.599   26.969  636.697   38.191  630.518   38.090   25.192   0.7580   25.070   0.7597 0.1227245 1.073160 
1 1 1    8    8   28 o   18.600   0.5433  347.200   20.205  335.943   28.379  358.772   28.774   18.294   0.7757   18.906   0.7609 -0.6127071 1.086587 
1 1 1    8    8   29 o   27.638   0.5430  767.060   30.005  789.511   42.378  744.491   42.488   28.045   0.7555   27.231   0.7802 0.8147392 1.086032 
1 1 1    8    8   30 o   14.762   0.6305  199.610   16.676  178.277   19.227  264.393   33.505   13.327   0.7214   16.197   1.0343 -2.870386 1.260990 
1 1 1    8    8   31 o   45.998   0.7614  2138.12   60.129  2139.74   69.190  2133.13  121.541   46.148   0.7496   45.848   1.3255 0.3005791 1.522791 
1 1 1    8    8   32 o   15.516   0.6317  227.755   17.082  214.027   19.533  272.389   35.221   14.604   0.6688   16.429   1.0719 -1.825491 1.263438 
1 1 1    8    8   33 o   30.536   0.6418  932.939   33.669  926.063   38.673  954.470   68.435   30.369   0.6367   30.703   1.1145 -0.3334541 1.283535 
1 1 1    8    8   34 o   10.916   0.7914  122.598   14.561  124.266   16.676  117.245   29.873   11.114   0.7502   10.717   1.3937 0.3967438 1.582789 
1 1 1    8    8   35 o   9.2293   1.0540   99.446   16.502  116.325   20.087   64.405   28.942   10.733   0.9357   7.7254   1.8889 3.007870 2.107997 
1 1 1    8    8   36 o   15.660   0.8418  250.652   26.051  205.318   36.576  297.328   37.113   14.193   1.2885   17.127   1.0835 -2.934151 1.683540 
1 1 1    8    8   37 o   19.315   0.6835  378.847   24.723  373.932   43.196  381.241   30.149   19.181   1.1260   19.450   0.7750 -0.2692223 1.366970 
1 1 1    8    8   38 o   40.870   0.8789  1688.12   71.839   0.0000   0.0000  1688.12   71.839  ?   ?    40.870   0.8789      ?      ? 
1 1 1    8    8   39 o   3.9910   1.1249   8.4947   14.035 -12.8404   25.602   17.661   16.781   3.6126   1.6383   4.3694   1.5419 -0.7567637 2.249764 
1 1 1    8    8   40 o   13.994   0.8803  200.949   24.606  187.373   34.321  215.307   35.296   13.500   1.2711   14.488   1.2181 -0.9875555 1.760570 
1 1 1    8    8   41 o   9.7496   1.0608  109.099   17.885  123.952   21.923   79.543   30.925   11.023   0.9944   8.4760   1.8740 2.547170 2.121523 
1 1 1    8    8   42 o   11.014   0.8545  127.895   17.647  132.744   21.771  118.604   30.134   11.395   0.9553   10.633   1.4170 0.7624054 1.708952 
1 1 1    8    8   43 o   11.512   0.8995  148.004   18.709  166.671   23.099  112.398   31.902   12.764   0.9048   10.259   1.5548 2.505088 1.798932 
1 1 1    8    8   44 o   15.283   0.7227  244.252   20.805  250.309   25.675  232.671   35.503   15.651   0.8202   14.915   1.1902 0.7365360 1.445448 
1 1 1    8    8   45 o   4.7431   1.1130   24.045   12.354   26.405   17.480   21.689   17.462   4.9160   1.5727   4.5703   1.5753 0.3456354 2.226010 
1 1 1    8    8   46 o   6.9802   0.9493   53.978   12.764   49.839   17.749   58.411   18.370   6.6815   1.3741   7.2789   1.3100 -0.5974379 1.898520 
1 1 1    8    8   47 o   7.8091   0.8681   67.331   13.120   73.664   18.111   60.336   19.033   8.3062   1.0902   7.3120   1.3513 0.9942427 1.736193 
1 1 1    8    8   48 o   2.8697   0.9016  -6.7013   10.897 -18.5052   14.932   6.7458   15.938   2.3156   1.1118   3.4238   1.4196 -1.108191 1.803146 
1 1 1    8    8   49 o   5.8580   1.0406   41.193   12.184   37.102   16.725   45.819   17.786   5.5370   1.4813   6.1790   1.4620 -0.6420226 2.081279 
1 1 1    8    8   50 o   5.3663   1.0737   36.038   12.121   41.682   17.475   30.805   16.828   5.7823   1.4987   4.9504   1.5378 0.8318973 2.147335 
1 1 1    8    9    0 o   11.093   0.4584  123.232   10.146  135.010   14.517  111.987   14.185   11.612   0.6251   10.574   0.6707 1.037380 0.9168627 
1 1 1    8    9    1 f   34.965   0.5474  1225.62   38.252  1173.03   54.122  1278.11   54.072   34.214   0.7909   35.716   0.7570 -1.502720 1.094795 
1 1 1    8    9    2 o   20.566   0.4689  423.576   19.287  423.128   27.318  424.022   27.233   20.555   0.6645   20.577   0.6618 -0.2184677E-01 0.9378079 
1 1 1    8    9    3 o   12.142   0.4714  147.815   11.434  140.352   16.245  155.142   16.097   11.838   0.6862   12.447   0.6466 -0.6091709 0.9428617 
1 1 1    8    9    4 o   21.545   0.4809  465.118   20.701  492.247   29.386  438.390   29.168   22.170   0.6627   20.921   0.6971 1.249594 0.9618568 
1 1 1    8    9    5 o   20.177   0.4763  407.761   19.217  413.218   27.089  402.231   27.267   20.314   0.6668   20.041   0.6803 0.2724457 0.9525535 
1 1 1    8    9    6 o   39.687   0.5917  1578.97   46.917  1668.78   66.488  1489.90   66.213   40.813   0.8145   38.560   0.8586 2.253288 1.183473 
1 1 1    8    9    7 o   33.028   0.5458  1092.68   36.039  1059.09   50.997  1126.17   50.935   32.520   0.7841   33.536   0.7594 -1.015549 1.091570 
1 1 1    8    9    8 o   64.442   0.8037  4163.75  103.581  4174.63  146.506  4152.88  146.465   64.526   1.1352   64.357   1.1379 0.1687317 1.607361 
1 1 1    8    9    9 o   32.343   0.5441  1047.28   35.190  1066.02   49.775  1028.55   49.758   32.633   0.7627   32.053   0.7762 0.5792274 1.088164 
1 1 1    8    9   10 o   45.247   0.6388  2051.18   57.761  1949.43   81.574  2153.50   81.801   44.120   0.9245   46.374   0.8820 -2.254890 1.277688 
1 1 1    8    9   11 o  126.403   1.4213 16083.41  359.302 16131.91  508.068 16034.88  508.191  126.595   2.0067  126.211   2.0133 0.3839874 2.842513 
1 1 1    8    9   12 f   76.873   0.9217  5924.51  141.706  5941.62  200.405  5907.39  200.402   76.985   1.3016   76.762   1.3053 0.2226181 1.843380 
1 1 1    8    9   13 o   31.075   0.5401  967.199   33.524  911.179   47.366  1023.43   47.454   30.172   0.7849   31.978   0.7420 -1.806042 1.080124 
1 1 1    8    9   14 o   94.258   1.3580  9008.02  240.112  9156.75  293.945  8709.76  416.256   95.527   1.5385   92.989   2.2382 2.538162 2.716003 
1 1 1    8    9   15 o   38.331   0.7090  1451.56   51.453  1411.88   62.874  1531.99   89.523   37.557   0.8371   39.105   1.1447 -1.548092 1.418076 
1 1 1    8    9   16 o   91.084   1.2842  8258.42  221.380  8093.84  270.943  8588.98  383.986   89.805   1.5085   92.363   2.0787 -2.558083 2.568362 
1 1 1    8    9   17 o   48.940   0.8238  2405.85   75.875  2385.79  131.602  2415.84   92.862   48.768   1.3493   49.113   0.9454 -0.3455124 1.647517 
1 1 1    8    9   18 o   55.842   1.0289  3124.05  114.908   0.0000   0.0000  3124.05  114.908  ?   ?    55.842   1.0289      ?      ? 
1 1 1    8    9   19 o   20.451   0.7490  418.670   30.633   0.0000   0.0000  418.670   30.633  ?   ?    20.451   0.7490      ?      ? 
1 1 1    8    9   20 o   27.716   0.6658  785.688   34.580  722.486   59.257  818.326   42.583   26.844   1.1037   28.589   0.7447 -1.745525 1.331501 
1 1 1    8    9   21 o   38.296   0.8400  1471.32   64.339  1454.03   90.527  1488.97   91.458   38.069   1.1890   38.524   1.1870 -0.4548988 1.680098 
1 1 1    8    9   22 o   35.350   0.6873  1223.76   46.186  1164.33   56.440  1344.22   80.355   34.092   0.8278   36.607   1.0975 -2.514629 1.374692 
1 1 1    8    9   23 o   27.865   0.6583  763.637   34.895  732.510   42.747  825.802   60.410   27.040   0.7904   28.690   1.0528 -1.649784 1.316527 
1 1 1    8    9   24 o   47.768   0.8174  2304.26   73.460  2325.62   90.011  2261.64  127.122   48.143   0.9348   47.392   1.3412 0.7514305 1.634825 
1 1 1    8    9   25 o   38.062   0.5955  1453.16   45.334  1455.07   64.271  1451.26   63.954   38.087   0.8437   38.038   0.8407 0.4951096E-01 1.191059 
1 1 1    8    9   26 o   29.487   0.5500  872.346   32.421  840.472   45.759  904.474   45.942   28.944   0.7905   30.029   0.7650 -1.084887 1.099993 
1 1 1    8    9   27 o   25.108   0.5353  632.811   26.862  662.816   38.059  603.028   37.918   25.703   0.7403   24.513   0.7734 1.190296 1.070650 
1 1 1    8    9   28 o   11.004   0.6665  122.202   14.599  135.763   20.637  108.618   20.655   11.621   0.8879   10.388   0.9942 1.233422 1.332965 
1 1 1    8    9   29 o   15.642   0.6151  226.037   17.008  206.104   19.505  289.280   34.744   14.334   0.6804   16.949   1.0249 -2.614922 1.230203 
1 1 1    8    9   30 o   29.458   0.6235  852.591   31.816  832.801   36.549  914.508   64.648   28.812   0.6343   30.103   1.0738 -1.291029 1.247099 
1 1 1    8    9   31 o   31.186   0.6413  968.617   34.361  958.896   39.439  999.242   70.004   30.916   0.6378   31.456   1.1127 -0.5397987 1.282588 
1 1 1    8    9   32 o   20.396   0.6423  429.454   22.111  438.950   25.386  399.608   45.006   20.916   0.6068   19.875   1.1322 1.041216 1.284601 
1 1 1    8    9   33 o   30.622   0.6370  931.069   33.581  917.427   38.542  974.064   68.424   30.226   0.6376   31.018   1.1030 -0.7914848 1.273977 
1 1 1    8    9   34 o   19.904   0.6625  393.832   24.858  382.098   30.238  418.297   43.661   19.483   0.7760   20.325   1.0741 -0.8413105 1.325075 
1 1 1    8    9   35 o   15.751   0.7081  248.769   21.124  244.365   25.895  257.530   36.524   15.571   0.8315   15.930   1.1464 -0.3583326 1.416194 
1 1 1    8    9   36 o   26.080   0.7825  690.072   40.808  675.163   57.523  705.179   57.903   25.794   1.1150   26.367   1.0980 -0.5729637 1.564922 
1 1 1    8    9   37 o   37.545   0.7313  1418.60   51.757  1462.59   90.248  1397.04   63.179   37.889   1.1909   37.200   0.8492 0.6897583 1.462685 
1 1 1    8    9   38 o   18.495   0.6862  349.709   23.901  337.778   41.055  355.826   29.396   18.210   1.1273   18.779   0.7827 -0.5692215 1.372325 
1 1 1    8    9   39 o   7.0319   1.1898   51.950   15.839   59.260   27.327   48.253   19.437   7.3588   1.8568   6.7050   1.4882 0.6538262 2.379594 
1 1 1    8    9   40 f   5.4276   1.3644   28.178   18.679   24.142   26.469   32.182   26.364   5.2052   1.9228   5.6500   1.9363 -0.4447989 2.728814 
1 1 1    8    9   41 o   10.236   0.8889  105.684   17.245  100.164   21.019  117.053   30.165   9.8860   1.0631   10.585   1.4249 -0.6991777 1.777748 
1 1 1    8    9   42 o   10.205   0.8765  100.633   16.913   86.603   20.308  132.391   30.554   9.1646   1.1080   11.246   1.3584 -2.081532 1.752968 
1 1 1    8    9   43 o   4.3842   1.1190   16.063   14.308   30.203   17.846  -9.3813   23.938   5.2517   1.5745   3.5167   1.5905 1.734931 2.237977 
1 1 1    8    9   44 o   7.3582   1.1106   61.921   15.444   67.416   19.180   51.790   26.043   8.0201   1.1957   6.6963   1.8718 1.323796 2.221172 
1 1 1    8    9   45 o   11.738   0.8661  154.246   18.408  170.374   22.615  122.584   31.687   12.859   0.8794   10.617   1.4923 2.241912 1.732122 
1 1 1    8    9   46 f   15.055   0.5900  234.341   17.761  233.677   25.382  234.979   24.862   15.028   0.8445   15.082   0.8243 -0.5381966E-01 1.180092 
1 1 1    8    9   47 o   9.2530   0.7636   91.511   14.089   99.726   20.014   83.440   19.838   9.6903   1.0327   8.8158   1.1251 0.8745117 1.527215 
1 1 1    8    9   48 o   4.2124   1.0778   18.739   11.868   24.737   16.967   12.994   16.606   4.6151   1.5535   3.8096   1.4945 0.8054733 2.155638 
1 1 1    8    9   49 o   5.7762   1.0429   40.755   12.275   49.057   17.251   32.243   17.468   6.4413   1.3806   5.1111   1.5634 1.330165 2.085710 
1 1 1    8   10    0 o   4.7428   0.6812   23.230   6.2259   25.535   9.2391   21.312   8.4264   4.9612   0.9659   4.5244   0.9609 0.4368062 1.362440 
1 1 1    8   10    1 o   12.798   0.4574  164.062   11.703  159.760   16.604  168.308   16.497   12.631   0.6573   12.965   0.6362 -0.3340778 0.9147645 
1 1 1    8   10    2 o   15.895   0.4610  253.465   14.601  279.855   20.728  227.477   20.569   16.719   0.6199   15.071   0.6824 1.647439 0.9219180 
1 1 1    8   10    3 o   52.437   0.6913  2757.75   72.475  2685.50  102.596  2829.70  102.393   51.749   0.9913   53.124   0.9637 -1.375286 1.382530 
1 1 1    8   10    4 o   50.582   0.6751  2564.59   68.296  2569.99   96.719  2559.21   96.453   50.635   0.9551   50.529   0.9544 0.1062698 1.350214 
1 1 1    8   10    5 o   55.460   0.7205  3083.46   79.916  3045.45  113.172  3121.27  112.866   55.118   1.0266   55.802   1.0113 -0.6839218 1.441081 
1 1 1    8   10    6 o   50.473   0.6771  2552.61   68.332  2620.91   96.827  2484.84   96.447   51.147   0.9466   49.799   0.9684 1.347511 1.354136 
1 1 1    8   10    7 f   57.499   0.7392  3312.91   85.003  3314.34  120.409  3311.49  120.017   57.511   1.0468   57.486   1.0439 0.2441025E-01 1.478352 
1 1 1    8   10    8 o   55.091   0.7197  3040.86   79.281  3112.18  112.194  2969.72  112.046   55.737   1.0065   54.444   1.0290 1.292809 1.439372 
1 1 1    8   10    9 o   54.540   0.7153  2980.01   78.019  2930.51  110.339  3029.50  110.333   54.086   1.0200   54.994   1.0031 -0.9075432 1.430646 
1 1 1    8   10   10 o   29.523   0.5280  872.504   31.170  889.402   44.012  855.499   44.150   29.810   0.7382   29.236   0.7551 0.5742645 1.055972 
1 1 1    8   10   11 o   41.834   0.6120  1752.14   51.199  1779.32   72.366  1724.91   72.446   42.159   0.8582   41.509   0.8727 0.6504478 1.223978 
1 1 1    8   10   12 o   41.772   0.6120  1747.12   51.117  1702.09   72.295  1792.15   72.287   41.233   0.8767   42.311   0.8542 -1.078098 1.224030 
1 1 1    8   10   13 o   42.207   0.7466  1767.12   59.622  1732.35   72.937  1837.13  103.510   41.598   0.8767   42.817   1.2088 -1.218105 1.493211 
1 1 1    8   10   14 o  104.288   1.4773 11001.01  289.497 11116.03  354.419 10770.43  501.821  105.223   1.6841  103.353   2.4277 1.869637 2.954659 
1 1 1    8   10   15 o   38.543   0.7243  1489.10   52.515  1491.32   64.200  1484.60   91.291   38.597   0.8317   38.488   1.1860 0.1084633 1.448512 
1 1 1    8   10   16 o   82.197   1.2015  6810.69  185.722  6851.88  227.280  6727.93  322.196   82.642   1.3751   81.752   1.9706 0.8900681 2.402915 
1 1 1    8   10   17 o   71.941   1.0851  5231.35  146.624  5094.93  254.088  5299.46  179.533   71.182   1.7848   72.701   1.2347 -1.519142 2.170257 
1 1 1    8   10   18 o   43.630   0.8891  1906.30   77.587   0.0000   0.0000  1906.30   77.587  ?   ?    43.630   0.8891      ?      ? 
1 1 1    8   10   19 o   20.254   0.7447  410.717   30.167   0.0000   0.0000  410.717   30.167  ?   ?    20.254   0.7447      ?      ? 
1 1 1    8   10   20 o   68.576   1.0598  4800.45  135.982  4512.05  235.094  4945.45  166.697   66.940   1.7560   70.213   1.1871 -3.272736 2.119611 
1 1 1    8   10   21 o   57.678   1.0584  3348.15  121.967  3178.02  172.689  3517.49  172.288   56.206   1.5362   59.150   1.4564 -2.943588 2.116833 
1 1 1    8   10   22 o   63.141   0.9527  3938.95  114.317  3798.03  140.034  4220.49  197.933   61.521   1.1381   64.761   1.5282 -3.240719 1.905411 
1 1 1    8   10   23 o   21.536   0.6410  453.722   25.977  432.818   31.429  498.793   46.150   20.783   0.7561   22.290   1.0352 -1.507523 1.281953 
1 1 1    8   10   24 o   27.100   0.6502  722.479   33.495  692.418   40.989  782.899   58.111   26.281   0.7798   27.919   1.0407 -1.637426 1.300472 
1 1 1    8   10   25 o   37.588   0.5897  1418.09   44.298  1357.44   62.632  1478.81   62.662   36.780   0.8514   38.395   0.8160 -1.614529 1.179330 
1 1 1    8   10   26 o   26.102   0.5343  683.399   27.886  688.800   39.911  678.248   38.978   26.202   0.7616   26.002   0.7495 0.2001362 1.068559 
1 1 1    8   10   27 o   22.400   0.5323  503.672   23.843  513.328   33.649  493.935   33.789   22.617   0.7439   22.184   0.7616 0.4331970 1.064594 
1 1 1    8   10   28 o   21.103   0.6104  440.370   22.163  433.627   25.422  461.733   45.248   20.798   0.6112   21.409   1.0568 -0.6108608 1.220769 
1 1 1    8   10   29 o   35.751   0.6678  1272.59   41.101  1259.51   47.218  1313.51   83.498   35.433   0.6663   36.069   1.1575 -0.6358223 1.335562 
1 1 1    8   10   30 o   10.683   0.7665  112.581   14.412  109.719   16.690  120.974   28.576   10.447   0.7988   10.920   1.3084 -0.4736958 1.532947 
1 1 1    8   10   31 o   6.0769   1.1942   39.127   14.416   40.757   17.355   35.499   25.889   6.2138   1.4266   5.9400   1.9154 0.2738023 2.388358 
1 1 1    8   10   32 o   10.066   0.8507  102.916   15.936  103.147   19.308  102.422   28.224   10.110   0.9549   10.021   1.4082 0.8885574E-01 1.701458 
1 1 1    8   10   33 o   11.156   0.8046  125.997   16.761  125.705   20.344  126.615   29.573   11.163   0.9112   11.149   1.3262 0.1366425E-01 1.609109 
1 1 1    8   10   34 o   10.156   0.8654  100.899   16.582   93.626   20.029  116.747   29.565   9.6186   1.0412   10.693   1.3825 -1.074028 1.730703 
1 1 1    8   10   35 o   17.006   0.8199  293.636   27.760  257.756   38.637  331.921   39.911   15.920   1.2135   18.092   1.1030 -2.172043 1.639830 
1 1 1    8   10   36 f   12.603   0.9318  161.913   23.435  177.368   33.940  147.831   32.398   13.182   1.2874   12.023   1.3473 1.159163 1.863503 
1 1 1    8   10   37 o   5.8844   1.3664   35.219   18.960   25.039   28.007   43.832   25.761   5.3655   1.9787   6.4033   1.8849 -1.037835 2.732788 
1 1 1    8   10   38 o   7.7230   1.1066   58.444   15.896   86.013   27.756   44.987   19.392   8.9774   1.6048   6.4686   1.5240 2.508755 2.213108 
1 1 1    8   10   39 o   10.111   0.9126  107.377   17.069   98.711   29.850  111.587   20.807   9.7456   1.5314   10.477   0.9930 -0.7316723 1.825185 
1 1 1    8   10   40 o   4.6300   1.1201   18.790   14.757 -14.2210   25.630   35.161   18.049   3.5559   1.6228   5.7041   1.5442 -2.148227 2.240119 
1 1 1    8   10   41 f   17.342   0.7300  318.066   23.165  334.891   28.110  282.464   40.891   18.173   0.7734   16.512   1.2382 1.660763 1.459923 
1 1 1    8   10   42 o   3.0933   0.9875 -11.3768   13.812   2.5762   16.859 -39.8645   24.089   3.4113   1.4403   2.7754   1.3514 0.6358955 1.974991 
1 1 1    8   10   43 o   10.359   0.8433  106.125   16.979   86.625   21.204  140.974   28.345   9.1150   1.1631   11.604   1.2214 -2.488671 1.686613 
1 1 1    8   10   44 o   7.5364   1.0734   55.307   15.443   36.303   18.807   94.652   27.060   5.6825   1.5915   9.3903   1.4409 -3.707817 2.146814 
1 1 1    8   10   45 o   7.4604   1.1171   66.516   15.467   74.314   18.881   50.609   26.967   8.4024   1.1236   6.5185   1.9312 1.883913 2.234236 
1 1 1    8   10   46 o   8.4038   0.8441   77.952   13.410   58.485   19.051   97.067   18.879   7.2017   1.3728   9.6060   0.9827 -2.404291 1.688265 
1 1 1    8   10   47 o   4.8264   1.0790   26.595   11.849   20.260   16.436   33.450   17.096   4.3227   1.5258   5.3301   1.5261 -1.007380 2.158018 
1 1 1    8   10   48 f   3.6997   1.0320   11.438   11.478   17.195   16.180   5.6063   16.284   4.0422   1.5013   3.3571   1.4163 0.6850643 2.063982 
1 1 1    8   10   49 o   3.9433   1.0667   16.273   11.781   14.049   16.805   18.421   16.520   3.8094   1.5005   4.0773   1.5165 -0.2679503 2.133371 
1 1 1    8   11    0 f   3.5238   0.7212   12.602   5.4823   15.967   7.7239   9.1846   7.7828   3.9156   0.9867   3.1321   1.0522 0.7834706 1.442434 
1 1 1    8   11    1 f   71.979   0.8645  5199.31  124.443  5276.72  176.072  5122.04  175.906   72.516   1.2140   71.442   1.2311 1.074211 1.728999 
1 1 1    8   11    2 o   46.075   0.6353  2127.49   58.517  2064.03   82.925  2190.43   82.587   45.389   0.9135   46.761   0.8831 -1.371937 1.270532 
1 1 1    8   11    3 o   49.403   0.6622  2445.17   65.433  2453.75   92.669  2436.64   92.403   49.490   0.9362   49.317   0.9368 0.1729584 1.324459 
1 1 1    8   11    4 o   33.319   0.5396  1111.47   35.958  1108.34   50.998  1114.56   50.708   33.273   0.7664   33.366   0.7599 -0.9352875E-01 1.079229 
1 1 1    8   11    5 o   36.885   0.5690  1362.58   41.960  1327.31   59.505  1397.46   59.177   36.410   0.8172   37.361   0.7920 -0.9510803 1.137958 
1 1 1    8   11    6 o   70.609   0.8594  4998.61  121.363  5025.84  171.815  4971.50  171.451   70.801   1.2134   70.417   1.2174 0.3843918 1.718812 
1 1 1    8   11    7 o   90.619   1.0542  8243.62  191.055  8154.60  270.407  8332.36  269.979   90.129   1.5001   91.110   1.4816 -0.9813843 2.108439 
1 1 1    8   11    8 o   65.042   0.8084  4240.08  105.139  4155.61  148.854  4324.18  148.526   64.394   1.1558   65.690   1.1305 -1.296188 1.616768 
1 1 1    8   11    9 o   67.708   0.8339  4594.44  112.908  4521.10  159.745  4667.65  159.606   67.167   1.1892   68.249   1.1693 -1.082268 1.667735 
1 1 1    8   11   10 o   47.648   0.6581  2273.96   62.682  2358.79   88.682  2189.26   88.610   48.538   0.9135   46.759   0.9475 1.779011 1.316185 
1 1 1    8   11   11 o   12.543   0.5125  158.372   12.746  181.959   18.014  134.723   18.038   13.485   0.6679   11.602   0.7774 1.882918 1.024907 
1 1 1    8   11   12 o   85.073   1.0010  7258.26  170.313  7205.25  240.902  7311.23  240.815   84.762   1.4211   85.385   1.4102 -0.6229401 2.002000 
1 1 1    8   11   13 o   68.850   1.0275  4721.20  133.755  4653.92  163.720  4856.23  231.941   68.150   1.2012   69.550   1.6674 -1.399902 2.055032 
1 1 1    8   11   14 o   10.697   0.7011  120.064   13.783  130.287   16.919   99.895   23.764   11.409   0.7415   9.9836   1.1902 1.425767 1.402239 
1 1 1    8   11   15 o   53.071   0.8626  2818.94   86.257  2809.58  105.487  2837.82  149.844   52.960   0.9959   53.181   1.4088 -0.2202034 1.725281 
1 1 1    8   11   16 o   22.854   0.6452  540.494   27.352  474.545   47.147  573.951   33.581   21.762   1.0832   23.947   0.7012 -2.185213 1.290360 
1 1 1    8   11   17 o   96.012   1.3903  9403.14  249.837  8929.68  432.789  9639.78  305.966   94.054   2.3007   97.970   1.5615 -3.915512 2.780616 
1 1 1    8   11   18 o   47.607   0.9389  2270.64   89.399   0.0000   0.0000  2270.64   89.399  ?   ?    47.607   0.9389      ?      ? 
1 1 1    8   11   19 o   42.119   0.7657  1794.22   60.674  1732.05  104.588  1825.75   74.490   41.545   1.2587   42.693   0.8724 -1.147755 1.531497 
1 1 1    8   11   20 o   20.647   0.6694  445.473   25.618  375.562   43.653  482.196   31.638   19.349   1.1281   21.945   0.7209 -2.595980 1.338725 
1 1 1    8   11   21 o   45.336   0.7827  2037.66   67.156  2136.51  116.728  1988.75   82.105   46.126   1.2653   44.546   0.9216 1.580070 1.565352 
1 1 1    8   11   22 o   34.140   0.6757  1133.28   43.963  1058.24   53.709  1285.64   76.530   32.493   0.8265   35.787   1.0692 -3.293827 1.351407 
1 1 1    8   11   23 o   35.893   0.6910  1263.12   47.157  1200.99   57.637  1388.91   82.016   34.608   0.8327   37.179   1.1030 -2.570721 1.382043 
1 1 1    8   11   24 f   23.088   0.6487  533.940   28.714  531.101   35.786  539.071   48.112   23.014   0.7775   23.162   1.0386 -0.1475182 1.297358 
1 1 1    8   11   25 o   16.774   0.5587  280.552   18.686  309.700   27.683  256.157   25.325   17.569   0.7878   15.978   0.7925 1.591062 1.117455 
1 1 1    8   11   26 o   24.108   0.5349  583.079   25.778  587.364   37.038  579.053   35.901   24.193   0.7655   24.023   0.7472 0.1697559 1.069726 
1 1 1    8   11   27 o   28.015   0.6449  760.147   34.161  705.546   41.336  877.763   60.668   26.508   0.7797   29.522   1.0275 -3.014372 1.289843 
1 1 1    8   11   28 o   23.914   0.6454  566.251   29.118  549.309   35.444  601.423   51.069   23.392   0.7576   24.435   1.0450 -1.042336 1.290730 
1 1 1    8   11   29 o   27.232   0.6588  739.847   33.661  727.173   40.875  766.556   59.336   26.904   0.7596   27.559   1.0765 -0.6550884 1.317565 
1 1 1    8   11   30 o   41.310   0.7646  1723.06   59.148  1724.29   72.013  1720.50  103.690   41.400   0.8697   41.220   1.2577 0.1798477 1.529160 
1 1 1    8   11   31 o   10.097   0.8489  101.731   16.395   98.154   20.243  108.553   27.952   9.8604   1.0265   10.334   1.3525 -0.4734068 1.697886 
1 1 1    8   11   32 o   17.614   0.6659  326.592   19.734  339.326   22.736  287.698   39.736   18.385   0.6183   16.843   1.1796 1.542397 1.331850 
1 1 1    8   11   33 o   11.417   0.6964  116.694   14.313   99.931   16.485  168.035   28.850   9.9595   0.8276   12.875   1.1204 -2.915657 1.392895 
1 1 1    8   11   34 o   16.679   0.6287  268.964   18.209  257.828   20.864  304.548   37.297   16.019   0.6512   17.339   1.0755 -1.319912 1.257336 
1 1 1    8   11   35 o   32.955   0.8205  1103.33   54.071  1084.54   76.514  1122.08   76.422   32.670   1.1710   33.240   1.1496 -0.5702133 1.640975 
1 1 1    8   11   36 o   14.272   0.8636  208.401   24.518  184.145   34.701  232.581   34.646   13.423   1.2926   15.121   1.1457 -1.697351 1.727225 
1 1 1    8   11   37 o   5.2540   1.1977   20.009   17.737 -15.2169   25.617   52.448   24.582   3.5489   1.6207   6.9591   1.7639 -3.410140 2.395416 
1 1 1    8   11   38 o   14.996   0.7411  233.594   20.785  214.455   35.661  243.440   25.579   14.472   1.2321   15.520   0.8241 -1.047738 1.482287 
1 1 1    8   11   39 o   16.726   0.6762  278.637   21.722  304.294   36.864  264.991   26.884   17.271   1.0672   16.180   0.8308 1.090954 1.352453 
1 1 1    8   11   40 o   18.857   0.5629  360.829   21.189  385.000   29.878  336.373   30.054   19.502   0.7660   18.212   0.8251 1.290834 1.125886 
1 1 1    8   11   41 o   8.7698   0.9879   74.433   16.222   57.238   19.738  110.226   28.477   7.2816   1.4062   10.258   1.3880 -2.976300 1.975872 
1 1 1    8   11   42 o   11.586   0.8136  133.405   17.962  121.108   21.870  158.892   31.485   10.849   1.0079   12.322   1.2776 -1.473158 1.627267 
1 1 1    8   11   43 o   10.675   0.9802  117.515   20.927  117.515   20.927   0.0000   0.0000   10.675   0.9802  ?   ?       ?      ? 
1 1 1    8   11   44 o   6.9455   1.1247   53.314   14.790   50.081   18.394   59.228   24.876   6.7232   1.4128   7.1677   1.7504 -0.4445052 2.249432 
1 1 1    8   11   45 o   6.8423   1.1522   53.473   14.853   52.416   18.103   55.652   25.981   6.8603   1.3674   6.8244   1.8549 0.3580952E-01 2.304466 
1 1 1    8   11   46 o   12.551   0.6239  164.570   15.654  166.966   21.894  162.065   22.389   12.655   0.8650   12.448   0.8993 0.2076406 1.247827 
1 1 1    8   11   47 o   6.1781   1.0141   44.796   12.487   32.773   17.550   57.124   17.771   5.2489   1.5586   7.1074   1.2980 -1.858477 2.028266 
1 1 1    8   11   48 o   7.6091   0.8655   65.428   12.739   56.603   18.113   74.064   17.919   6.9763   1.3470   8.2418   1.0871 -1.265499 1.730912 
1 1 1    8   11   49 o   4.8030   1.0921   28.620   12.025   34.135   17.316   23.484   16.712   5.1994   1.5491   4.4067   1.5399 0.7926569 2.184278 
1 1 1    8   12    0 o   26.472   0.4858  701.405   25.715  723.689   36.470  679.373   36.263   26.890   0.6781   26.053   0.6959 0.8369217 0.9716954 
1 1 1    8   12    1 o   23.343   0.4723  545.360   22.047  559.010   31.265  531.859   31.093   23.634   0.6614   23.053   0.6744 0.5814571 0.9446232 
1 1 1    8   12    2 f   31.238   0.5252  977.095   32.801  952.028   46.564  1001.79   46.213   30.839   0.7549   31.636   0.7304 -0.7966785 1.050429 
1 1 1    8   12    3 o   6.2868   0.6012   39.661   7.5285   35.453   10.615   43.921   10.680   5.9501   0.8920   6.6235   0.8062 -0.6734438 1.202310 
1 1 1    8   12    4 o   48.608   0.6586  2366.52   64.017  2337.38   90.747  2395.38   90.322   48.310   0.9392   48.907   0.9234 -0.5969276 1.317135 
1 1 1    8   12    5 o   68.456   0.8369  4697.31  114.580  4683.83  162.406  4710.67  161.677   68.357   1.1879   68.554   1.1792 -0.1967468 1.673814 
1 1 1    8   12    6 o   24.720   0.4965  611.569   24.549  611.027   34.771  612.108   34.665   24.709   0.7036   24.731   0.7008 -0.2193832E-01 0.9930959 
1 1 1    8   12    7 o   93.418   1.0826  8758.14  202.267  8703.81  286.267  8812.30  285.831   93.128   1.5370   93.709   1.5251 -0.5811768 2.165223 
1 1 1    8   12    8 o   67.967   0.8349  4628.93  113.487  4650.65  160.747  4607.35  160.243   68.126   1.1798   67.808   1.1816 0.3181076 1.669739 
1 1 1    8   12    9 o   31.595   0.5402  999.272   34.131  981.243   48.348  1017.18   48.190   31.311   0.7721   31.880   0.7558 -0.5688477 1.080427 
1 1 1    8   12   10 o   11.170   0.5208  124.827   11.631  129.500   16.593  120.311   16.310   11.375   0.7293   10.964   0.7438 0.4111519 1.041687 
1 1 1    8   12   11 o   27.862   0.5223  777.562   29.060  829.045   41.155  726.367   41.040   28.783   0.7149   26.940   0.7617 1.842604 1.044635 
1 1 1    8   12   12 o   37.611   0.5817  1416.16   43.745  1381.48   61.871  1450.83   61.858   37.150   0.8327   38.072   0.8124 -0.9220467 1.163357 
1 1 1    8   12   13 o   45.604   0.7920  2090.04   67.933  2101.99   83.126  2066.02  117.874   45.817   0.9072   45.392   1.2984 0.4252777 1.583916 
1 1 1    8   12   14 o   13.393   0.6653  189.025   16.318  206.261   20.017  154.867   28.178   14.356   0.6972   12.431   1.1334 1.925032 1.330664 
1 1 1    8   12   15 o   30.091   0.6804  929.547   38.013  971.672   46.474  844.388   66.077   31.157   0.7458   29.026   1.1383 2.130871 1.360827 
1 1 1    8   12   16 o   53.875   0.8758  2919.04   88.824  2884.85  153.831  2936.14  108.792   53.612   1.4347   54.137   1.0048 -0.5251579 1.751533 
1 1 1    8   12   17 o   39.312   0.7379  1561.22   54.491  1512.95   94.308  1585.42   66.764   38.837   1.2142   39.788   0.8390 -0.9512901 1.475839 
1 1 1    8   12   18 o   34.340   0.8034  1180.94   55.175   0.0000   0.0000  1180.94   55.175  ?   ?    34.340   0.8034      ?      ? 
1 1 1    8   12   19 o   41.364   0.7714  1752.49   59.649  1610.29  102.673  1824.93   73.284   40.048   1.2819   42.681   0.8585 -2.632950 1.542822 
1 1 1    8   12   20 o   39.445   0.7577  1598.60   55.720  1451.90   96.069  1672.96   68.401   38.026   1.2632   40.865   0.8369 -2.839348 1.515308 
1 1 1    8   12   21 o   28.329   0.6687  802.468   35.525  811.457   62.353  798.148   43.227   28.432   1.0965   28.225   0.7657 0.2066746 1.337444 
1 1 1    8   12   22 o   29.540   0.6669  871.024   37.309  861.410   45.784  890.026   64.368   29.315   0.7809   29.766   1.0813 -0.4505692 1.333754 
1 1 1    8   12   23 o   11.687   0.9138  138.375   21.218  128.640   31.137  146.815   28.991   11.296   1.3783   12.079   1.2001 -0.7835054 1.827509 
1 1 1    8   12   24 o   18.338   0.7695  338.861   28.155  313.404   39.894  364.124   39.742   17.646   1.1304   19.029   1.0442 -1.383383 1.538915 
1 1 1    8   12   25 o   13.548   0.7242  186.196   18.211  180.499   32.225  188.868   22.073   13.378   1.2044   13.717   0.8046 -0.3387156 1.448416 
1 1 1    8   12   26 o   33.840   0.6871  1143.02   43.870  1124.78   53.576  1180.13   76.425   33.467   0.8004   34.212   1.1169 -0.7452812 1.374117 
1 1 1    8   12   27 o   9.5274   1.0058   91.374   19.166   91.374   19.166   0.0000   0.0000   9.5274   1.0058  ?   ?       ?      ? 
1 1 1    8   12   28 f   15.644   0.8007  245.920   25.053  245.920   25.053   0.0000   0.0000   15.644   0.8007  ?   ?       ?      ? 
1 1 1    8   12   29 o   36.885   0.6741  1365.72   49.728  1365.72   49.728   0.0000   0.0000   36.885   0.6741  ?   ?       ?      ? 
1 1 1    8   12   30 o   30.086   0.6309  908.023   37.960  908.023   37.960   0.0000   0.0000   30.086   0.6309  ?   ?       ?      ? 
1 1 1    8   12   31 o   26.476   0.6139  690.534   28.004  675.717   32.102  737.709   57.280   25.945   0.6187   27.008   1.0604 -1.063597 1.227707 
1 1 1    8   12   32 o   3.5269   1.0443  -0.2581   11.011  -4.4591   12.732   12.204   21.929   2.6760   1.1887   4.3777   1.7174 -1.701684 2.088628 
1 1 1    8   12   33 o   6.2838   1.0855   35.755   12.450   27.241   14.480   59.891   24.381   5.0830   1.3861   7.4846   1.6710 -2.401658 2.171075 
1 1 1    8   12   34 o   29.165   0.6678  885.820   32.723  909.907   37.556  809.897   66.678   30.097   0.6239   28.233   1.1809 1.864595 1.335567 
1 1 1    8   12   35 o   11.154   0.9862  127.881   21.897  121.338   32.012  133.633   30.017   10.870   1.4725   11.438   1.3122 -0.5683489 1.972301 
1 1 1    8   12   36 o   8.1843   1.2289   72.008   19.493   76.339   27.981   67.924   27.171   8.4334   1.7173   7.9352   1.7583 0.4981642 2.457810 
1 1 1    8   12   37 o   10.470   1.0134  113.066   21.218  115.091   30.028  111.048   29.987   10.566   1.4210   10.373   1.4454 0.1926422 2.026896 
1 1 1    8   12   38 o   27.253   0.6737  756.500   34.832  745.469   59.262  762.322   43.053   27.036   1.0960   27.471   0.7836 -0.4350338 1.347303 
1 1 1    8   12   39 o   10.611   0.8808  117.217   17.488  111.754   30.251  119.959   21.433   10.368   1.4589   10.854   0.9873 -0.4867840 1.761601 
1 1 1    8   12   40 o   17.700   0.5700  318.022   20.173  320.301   28.239  315.647   28.828   17.769   0.7946   17.632   0.8175 0.1369133 1.140075 
1 1 1    8   12   41 o   23.790   0.7002  592.915   30.784  615.865   37.483  545.364   53.955   24.633   0.7608   22.947   1.1757 1.686373 1.400376 
1 1 1    8   12   42 o   11.468   0.8027  128.748   17.627  110.900   21.487  165.485   30.827   10.361   1.0369   12.576   1.2256 -2.215593 1.605406 
1 1 1    8   12   43 o   9.7416   0.8863   94.777   16.693   80.657   20.627  121.576   28.417   8.7755   1.1753   10.708   1.3269 -1.932148 1.772587 
1 1 1    8   12   44 o   5.7890   1.2090   38.358   14.528   38.955   17.807   37.169   25.125   5.8708   1.5085   5.7073   1.8898 0.1635466 2.418037 
1 1 1    8   12   45 o   4.6471   1.1098   23.634   13.498   34.592   16.918   4.4441   22.388   5.4821   1.4997   3.8122   1.6362 1.669901 2.219500 
1 1 1    8   12   46 o   9.4017   0.7422   94.001   13.820   78.049   19.117  111.465   20.002   8.5266   1.1210   10.277   0.9732 -1.750222 1.484499 
1 1 1    8   12   47 o   5.3409   1.2011   35.076   14.104   35.857   17.296   33.526   24.365   5.4628   1.5249   5.2190   1.8561 0.2438240 2.402192 
1 1 1    8   12   48 o   4.2487   1.5205   20.607   16.375   20.607   16.375   0.0000   0.0000   4.2487   1.5205  ?   ?       ?      ? 
1 1 1    8   13    0 o   24.717   0.4756  611.502   23.489  646.979   33.394  576.765   33.044   25.427   0.6567   24.006   0.6882 1.420189 0.9512631 
1 1 1    8   13    1 o   33.812   0.5342  1144.54   36.107  1187.57   51.192  1101.95   50.935   34.445   0.7431   33.180   0.7676 1.265835 1.068336 
1 1 1    8   13    2 o   38.037   0.5696  1448.22   43.333  1468.28   61.586  1428.55   60.982   38.298   0.8040   37.776   0.8072 0.5219269 1.139285 
1 1 1    8   13    3 o   6.6002   0.5859   43.811   7.6737   37.356   10.819   50.346   10.886   6.1082   0.8856   7.0922   0.7674 -0.9840193 1.171875 
1 1 1    8   13    4 o   44.285   0.6195  1963.31   54.869  1987.22   77.864  1939.73   77.333   44.552   0.8738   44.017   0.8785 0.5358582 1.239066 
1 1 1    8   13    5 o   57.976   0.7390  3367.23   85.645  3510.57  121.526  3225.80  120.717   59.204   1.0263   56.749   1.0636 2.455307 1.478051 
1 1 1    8   13    6 o   21.494   0.4848  462.332   20.833  480.372   29.587  444.594   29.338   21.910   0.6752   21.078   0.6960 0.8321571 0.9696547 
1 1 1    8   13    7 o   28.350   0.5190  804.740   29.395  851.580   41.698  758.469   41.444   29.171   0.7147   27.529   0.7527 1.642056 1.038002 
1 1 1    8   13    8 o   17.189   0.4870  296.237   16.701  318.737   23.550  273.475   23.687   17.848   0.6598   16.531   0.7164 1.316641 0.9739442 
1 1 1    8   13    9 o   27.904   0.5187  779.320   28.945  769.599   41.069  788.915   40.801   27.731   0.7405   28.077   0.7266 -0.3462391 1.037424 
1 1 1    8   13   10 o   13.175   0.5122  173.716   13.484  173.677   18.680  173.758   19.482   13.174   0.7090   13.177   0.7393 -0.2638817E-02 1.024305 
1 1 1    8   13   11 o   38.149   0.5846  1457.00   44.589  1502.20   63.211  1412.22   62.906   38.738   0.8159   37.559   0.8374 1.179173 1.169154 
1 1 1    8   13   12 o   14.802   0.5954  214.063   16.848  202.310   20.700  237.130   29.000   14.217   0.7280   15.388   0.9423 -1.170301 1.190777 
1 1 1    8   13   13 o   59.355   0.9311  3530.39  104.188  3523.78  127.534  3543.65  180.656   59.301   1.0753   59.409   1.5205 -0.1070213 1.862271 
1 1 1    8   13   14 o   10.487   0.6903  111.017   13.667  112.822   16.831  107.523   23.416   10.616   0.7927   10.358   1.1303 0.2580633 1.380590 
1 1 1    8   13   15 o   10.637   0.7264  116.914   14.276  123.366   17.435  103.787   24.868   11.101   0.7853   10.174   1.2222 0.9271002 1.452720 
1 1 1    8   13   16 o   48.421   0.8154  2340.34   74.427  2383.79  129.532  2318.93   90.937   48.733   1.3290   48.110   0.9451 0.6230927 1.630788 
1 1 1    8   13   17 o   20.218   0.6336  401.991   23.936  430.449   42.882  389.112   28.849   20.723   1.0347   19.714   0.7317 1.008450 1.267223 
1 1 1    8   13   18 o   24.019   0.7448  577.680   35.776   0.0000   0.0000  577.680   35.776  ?   ?    24.019   0.7448      ?      ? 
1 1 1    8   13   19 o   13.447   0.6878  184.670   17.448  170.686   29.553  192.153   21.619   13.043   1.1329   13.851   0.7804 -0.8079462 1.375672 
1 1 1    8   13   20 o   7.8026   0.8849   58.231   13.030   87.044   21.439   41.355   16.408   9.3106   1.1513   6.2946   1.3442 3.015949 1.769879 
1 1 1    8   13   21 o   39.347   0.7343  1544.73   54.537  1584.77   94.818  1524.93   66.669   39.700   1.1942   38.995   0.8548 0.7044754 1.468611 
1 1 1    8   13   22 o   36.277   0.8274  1327.23   59.808  1201.69   84.819  1451.38   84.345   34.555   1.2273   37.998   1.1099 -3.442680 1.654703 
1 1 1    8   13   23 o   36.749   0.8251  1359.54   60.615  1416.34   86.161  1303.89   85.290   37.513   1.1484   35.985   1.1851 1.527451 1.650241 
1 1 1    8   13   24 o   29.291   0.7738  863.614   45.253  932.579   64.734  797.700   63.286   30.440   1.0633   28.142   1.1244 2.297890 1.547557 
1 1 1    8   13   25 o   34.185   0.6593  1178.34   39.013  1181.60   45.082  1168.60   77.857   34.327   0.6566   34.042   1.1435 0.2846680 1.318648 
1 1 1    8   13   26 o   16.143   0.6047  258.220   17.608  253.557   20.725  270.319   33.384   15.901   0.6517   16.385   1.0187 -0.4839497 1.209349 
1 1 1    8   13   27 o   20.530   0.5993  407.948   21.434  392.676   24.616  455.844   43.592   19.789   0.6220   21.272   1.0246 -1.482718 1.198640 
1 1 1    8   13   28 o   33.726   0.6698  1152.92   38.564  1159.44   44.305  1132.55   78.333   33.990   0.6517   33.462   1.1705 0.5279312 1.339677 
1 1 1    8   13   29 o   27.793   0.6221  769.036   29.757  761.404   34.183  792.918   60.466   27.553   0.6203   28.033   1.0785 -0.4803829 1.244148 
1 1 1    8   13   30 o   14.666   0.6627  217.986   16.806  219.091   19.425  214.698   33.511   14.771   0.6575   14.560   1.1508 0.2108688 1.325396 
1 1 1    8   13   31 o   19.145   0.6335  368.386   20.681  367.297   23.697  371.866   42.358   19.127   0.6195   19.164   1.1052 -0.3647232E-01 1.266937 
1 1 1    8   13   32 o   18.056   0.6124  309.334   19.325  290.688   22.132  369.174   39.649   17.010   0.6506   19.102   1.0378 -2.091419 1.224882 
1 1 1    8   13   33 o   23.494   0.6358  564.711   25.407  571.898   29.198  542.296   51.564   23.864   0.6118   23.125   1.1149 0.7388172 1.271698 
1 1 1    8   13   34 o   21.319   0.6643  457.776   26.528  455.022   32.252  463.535   46.641   21.259   0.7586   21.380   1.0908 -0.1207390 1.328615 
1 1 1    8   13   35 o   8.4021   1.2159   76.350   19.950   60.448   29.433   89.864   27.133   7.4535   1.9515   9.3506   1.4509 -1.897062 2.431733 
1 1 1    8   13   36 o   6.0082   1.3214   37.640   18.622   18.876   27.898   52.717   25.008   5.0430   1.9484   6.9735   1.7854 -1.930539 2.642736 
1 1 1    8   13   37 o   12.854   0.9124  171.225   23.046  135.034   32.504  207.810   32.681   11.439   1.4207   14.269   1.1452 -2.829077 1.824783 
1 1 1    8   13   38 o   9.9925   0.8948  102.083   16.893  104.465   29.229  100.888   20.701   10.035   1.4563   9.9499   1.0403 0.8522320E-01 1.789696 
1 1 1    8   13   39 o   4.8500   1.2118   16.819   14.511   38.805   25.488   6.2744   17.652   6.0057   1.8968   3.6942   1.5088 2.311512 2.423693 
1 1 1    8   13   40 f   17.290   0.5685  303.755   19.655  310.219   27.724  297.223   27.870   17.479   0.7931   17.102   0.8148 0.3772449 1.137058 
1 1 1    8   13   41 o   20.227   0.6722  409.174   25.779  388.420   31.426  451.865   45.072   19.533   0.8044   20.921   1.0772 -1.388386 1.344408 
1 1 1    8   13   42 o   10.195   0.9726  107.297   17.774  103.611   20.819  117.209   34.137   10.006   1.0403   10.384   1.6437 -0.3779421 1.945253 
1 1 1    8   13   43 o   11.312   0.9093  134.314   18.296  132.650   21.446  138.764   35.071   11.333   0.9462   11.291   1.5530 0.4175282E-01 1.818568 
1 1 1    8   13   44 o   13.945   0.8649  200.768   24.121  200.768   24.121   0.0000   0.0000   13.945   0.8649  ?   ?       ?      ? 
1 1 1    8   13   45 o   6.0781   1.5063   43.041   18.218   43.041   18.218   0.0000   0.0000   6.0781   1.5063  ?   ?       ?      ? 
1 1 1    8   13   46 o   4.6048   1.5382   24.161   16.634   24.161   16.634   0.0000   0.0000   4.6048   1.5382  ?   ?       ?      ? 
1 1 1    8   13   47 o   16.542   0.8097  287.065   26.789  287.065   26.789   0.0000   0.0000   16.542   0.8097  ?   ?       ?      ? 
1 1 1    8   13   48 o   3.7349   1.4830   13.147   16.539   13.147   16.539   0.0000   0.0000   3.7349   1.4830  ?   ?       ?      ? 
1 1 1    8   14    0 o   32.678   0.5270  1068.73   34.440  1069.20   48.950  1068.26   48.466   32.685   0.7488   32.671   0.7417 0.1419830E-01 1.053980 
1 1 1    8   14    1 o   16.404   0.4541  269.402   14.842  300.381   21.239  239.831   20.751   17.327   0.6129   15.481   0.6702 1.845345 0.9081717 
1 1 1    8   14    2 o   24.039   0.4833  578.156   23.234  593.763   33.094  562.988   32.627   24.359   0.6793   23.719   0.6878 0.6398659 0.9666803 
1 1 1    8   14    3 o   37.231   0.5640  1387.69   41.946  1478.40   59.712  1299.31   58.937   38.433   0.7768   36.028   0.8179 2.404697 1.128047 
1 1 1    8   14    4 f   76.939   0.9141  5934.58  140.638  6077.40  199.213  5792.68  198.574   77.864   1.2792   76.014   1.3062 1.849693 1.828257 
1 1 1    8   14    5 o   90.857   1.0516  8282.71  191.025  8531.39  270.590  8035.65  269.713   92.220   1.4671   89.493   1.5069 2.727219 2.103104 
1 1 1    8   14    6 o   47.000   0.6453  2211.65   60.626  2313.70   86.209  2111.81   85.275   48.073   0.8966   45.926   0.9284 2.147171 1.290696 
1 1 1    8   14    7 o   58.818   0.7503  3464.96   88.257  3480.70  125.169  3449.39  124.463   58.951   1.0616   58.685   1.0604 0.2656288 1.500522 
1 1 1    8   14    8 o   16.093   0.4909  259.160   15.800  260.209   22.334  258.108   22.355   16.125   0.6925   16.060   0.6960 0.6528664E-01 0.9817946 
1 1 1    8   14    9 o   42.126   0.6121  1777.01   51.560  1744.64   73.177  1808.92   72.660   41.744   0.8765   42.507   0.8547 -0.7632179 1.224216 
1 1 1    8   14   10 o   89.117   1.0402  7971.23  185.374  7836.13  262.579  8105.47  261.740   88.361   1.4858   89.873   1.4562 -1.512154 2.080414 
1 1 1    8   14   11 o   52.676   0.6990  2779.43   73.639  2813.66  104.406  2745.54  103.878   52.999   0.9850   52.353   0.9921 0.6461754 1.398008 
1 1 1    8   14   12 o   70.862   1.0566  5027.24  141.316  4999.75  173.048  5082.26  244.844   70.617   1.2253   71.107   1.7217 -0.4899292 2.113159 
1 1 1    8   14   13 o   51.931   0.8522  2702.62   83.447  2700.48  102.190  2706.92  144.568   51.922   0.9841   51.941   1.3917 -0.1815796E-01 1.704445 
1 1 1    8   14   14 o   16.090   0.7139  259.532   22.963  251.241   32.579  267.718   32.371   15.834   1.0288   16.346   0.9902 -0.5122328 1.427842 
1 1 1    8   14   15 o   38.247   1.1831  1467.29   90.504   0.0000   0.0000  1467.29   90.504  ?   ?    38.247   1.1831      ?      ? 
1 1 1    8   14   16 o   39.744   0.8462  1582.16   67.266   0.0000   0.0000  1582.16   67.266  ?   ?    39.744   0.8462      ?      ? 
1 1 1    8   14   17 o   32.584   0.7863  1063.33   51.241   0.0000   0.0000  1063.33   51.241  ?   ?    32.584   0.7863      ?      ? 
1 1 1    8   14   18 o   41.395   0.8694  1716.89   71.980   0.0000   0.0000  1716.89   71.980  ?   ?    41.395   0.8694      ?      ? 
1 1 1    8   14   19 o   16.696   0.6672  289.043   20.867  250.728   35.162  309.872   25.925   15.804   1.1125   17.588   0.7370 -1.784512 1.334445 
1 1 1    8   14   20 o   24.953   0.6534  624.471   30.533  625.411   53.599  624.020   37.150   24.953   1.0740   24.954   0.7444 -0.1085281E-02 1.306767 
1 1 1    8   14   21 o   10.509   0.7984  111.291   15.356  110.385   28.034  111.679   18.355   10.467   1.3392   10.551   0.8698 -0.8402538E-01 1.596869 
1 1 1    8   14   22 o   9.1151   0.9639   89.403   15.621   97.412   19.185   73.648   26.907   9.8471   0.9741   8.3832   1.6635 1.463843 1.927776 
1 1 1    8   14   23 o   22.686   0.7451  516.288   33.807  516.288   33.807   0.0000   0.0000   22.686   0.7451  ?   ?       ?      ? 
1 1 1    8   14   24 o   63.155   0.9160  4009.62  115.705  4009.62  115.705   0.0000   0.0000   63.155   0.9160  ?   ?       ?      ? 
1 1 1    8   14   25 o   34.494   0.6590  1193.33   45.463  1193.33   45.463   0.0000   0.0000   34.494   0.6590  ?   ?       ?      ? 
1 1 1    8   14   26 o   25.848   0.6518  710.496   28.504  749.049   33.060  598.821   56.267   27.335   0.6047   24.360   1.1549 2.974321 1.303636 
1 1 1    8   14   27 o   19.138   0.6292  383.605   20.541  398.734   23.809  339.554   40.625   19.940   0.5970   18.336   1.1078 1.603537 1.258441 
1 1 1    8   14   28 o   6.6346   1.0420   50.668   12.128   56.085   13.958   33.981   24.498   7.4631   0.9351   5.8061   1.8623 1.657056 2.083939 
1 1 1    8   14   29 o   29.907   0.6345  890.223   32.605  880.249   37.416  921.701   66.470   29.617   0.6317   30.198   1.1006 -0.5809784 1.268977 
1 1 1    8   14   30 o   16.269   0.6486  266.654   17.968  266.391   20.586  267.497   36.817   16.289   0.6319   16.250   1.1328 0.3860092E-01 1.297170 
1 1 1    8   14   31 o   28.078   0.6137  766.086   29.866  738.861   34.230  852.919   61.130   27.124   0.6310   29.032   1.0528 -1.907824 1.227426 
1 1 1    8   14   32 o   7.1130   1.0268   48.270   12.529   42.969   14.349   65.280   25.702   6.4122   1.1617   7.8139   1.6935 -1.401719 2.053663 
1 1 1    8   14   33 o   17.521   0.6688  318.969   19.564  326.677   22.377  293.960   40.307   18.034   0.6204   17.007   1.1850 1.026838 1.337588 
1 1 1    8   14   34 o   19.015   0.6556  355.270   23.689  334.317   28.892  398.250   41.381   18.211   0.7933   19.819   1.0440 -1.607380 1.311174 
1 1 1    8   14   35 o   13.001   0.8867  172.548   23.045  180.040   32.890  165.322   32.301   13.281   1.2382   12.720   1.2697 0.5610704 1.773455 
1 1 1    8   14   36 o   9.6480   1.1233   98.708   20.844   78.484   29.207  119.698   29.756   8.5128   1.7731   10.783   1.3797 -2.270432 2.246666 
1 1 1    8   14   37 f   6.9282   1.1917   49.537   18.874   86.820   27.020   14.009   26.377   9.1525   1.4761   4.7039   1.8713 4.448603 2.383380 
1 1 1    8   14   38 o   4.1979   1.1447   7.7726   13.644   26.144   23.099  -2.0710   16.908   5.1774   1.8103   3.2183   1.4016 1.959128 2.289473 
1 1 1    8   14   39 o   10.840   0.7296  121.460   15.666  132.481   21.441  108.836   22.947   11.394   0.9409   10.286   1.1154 1.108413 1.459252 
1 1 1    8   14   40 o   12.703   0.6635  165.293   16.827  172.984   23.537  157.253   24.066   13.015   0.9042   12.390   0.9712 0.6255798 1.326966 
1 1 1    8   14   41 o   7.6478   1.2525   61.312   19.158   61.312   19.158   0.0000   0.0000   7.6478   1.2525  ?   ?       ?      ? 
1 1 1    8   14   42 o   14.081   0.8709  203.391   24.525  203.391   24.525   0.0000   0.0000   14.081   0.8709  ?   ?       ?      ? 
1 1 1    8   14   43 o   12.583   0.8905  163.324   22.410  163.324   22.410   0.0000   0.0000   12.583   0.8905  ?   ?       ?      ? 
1 1 1    8   14   44 o   4.7636   1.5617   25.292   17.173   25.292   17.173   0.0000   0.0000   4.7636   1.5617  ?   ?       ?      ? 
1 1 1    8   14   45 o   8.3434   1.1291   74.760   18.841   74.760   18.841   0.0000   0.0000   8.3434   1.1291  ?   ?       ?      ? 
1 1 1    8   14   46 o   3.9700   1.1271   11.455   13.098   6.1239   16.108   21.859   22.502   3.3917   1.4185   4.5483   1.7520 -1.156612 2.254197 
1 1 1    8   14   47 o   3.2146   0.9800   2.5082   11.703   8.3804   15.767  -4.6963   17.464   3.4526   1.4199   2.9767   1.3511 0.4759216 1.960011 
1 1 1    8   14   48 o   5.0500   1.0999   32.010   12.236   27.717   16.721   36.960   17.953   4.7128   1.5408   5.3872   1.5701 -0.6743822 2.199812 
1 1 1    8   15    0 f   25.069   0.4792  628.479   24.013  655.721   34.398  602.582   33.538   25.599   0.6719   24.539   0.6833 1.059431 0.9583107 
1 1 1    8   15    1 o   17.685   0.4571  312.688   16.159  326.646   23.191  299.517   22.528   18.068   0.6418   17.301   0.6511 0.7667027 0.9141822 
1 1 1    8   15    2 o   11.212   0.4809  125.650   10.769  135.073   15.494  116.844   14.979   11.618   0.6668   10.806   0.6931 0.8126726 0.9617730 
1 1 1    8   15    3 o   71.840   0.8639  5171.57  124.125  5244.07  176.092  5099.98  174.991   72.341   1.2171   71.339   1.2265 1.001915 1.727880 
1 1 1    8   15    4 o   33.197   0.5367  1102.66   35.620  1139.93   50.761  1066.49   49.997   33.750   0.7520   32.644   0.7658 1.105751 1.073308 
1 1 1    8   15    5 o   24.315   0.4925  591.463   23.932  624.687   34.177  559.502   33.521   24.985   0.6839   23.645   0.7088 1.340075 0.9850000 
1 1 1    8   15    6 o   65.607   0.8105  4312.61  106.345  4331.20  150.992  4294.30  149.803   65.747   1.1483   65.467   1.1441 0.2801971 1.620976 
1 1 1    8   15    7 o   20.084   0.4894  403.375   19.648  421.142   28.189  386.587   27.401   20.514   0.6871   19.654   0.6971 0.8598309 0.9787793 
1 1 1    8   15    8 o   22.857   0.4988  522.583   22.790  547.229   32.612  499.062   31.859   23.383   0.6973   22.330   0.7134 1.053236 0.9975891 
1 1 1    8   15    9 o   25.510   0.5120  651.220   26.114  673.445   37.217  629.667   36.650   25.939   0.7174   25.082   0.7306 0.8576756 1.023936 
1 1 1    8   15   10 o   47.619   0.8068  2278.10   72.150  2256.99  125.636  2288.49   88.131   47.435   1.3243   47.803   0.9218 -0.3675690 1.613537 
1 1 1    8   15   11 o   17.586   0.6166  309.944   20.508  308.846   35.272  310.504   25.206   17.559   1.0044   17.613   0.7155 -0.5463219E-01 1.233209 
1 1 1    8   15   12 o   16.627   0.7112  277.050   23.642  272.568   33.692  281.397   33.183   16.494   1.0214   16.760   0.9900 -0.2659645 1.422400 
1 1 1    8   15   13 o   24.252   0.7202  589.568   34.916  566.810   49.298  612.477   49.461   23.781   1.0365   24.722   1.0003 -0.9413414 1.440493 
1 1 1    8   15   14 o   66.725   1.1720  4479.11  156.401  4496.76  220.790  4461.34  221.581   66.859   1.6512   66.592   1.6637 0.2668457 2.343997 
1 1 1    8   15   15 o   93.258   1.5346  8745.22  286.222   0.0000   0.0000  8745.22  286.222  ?   ?    93.258   1.5346      ?      ? 
1 1 1    8   15   16 o   72.548   1.2464  5284.12  180.852   0.0000   0.0000  5284.12  180.852  ?   ?    72.548   1.2464      ?      ? 
1 1 1    8   15   17 o   11.623   0.7310  132.607   16.032  144.042   28.260  127.180   19.468   11.980   1.1795   11.266   0.8640 0.7134094 1.462069 
1 1 1    8   15   18 o   20.452   0.5175  419.024   21.159  403.709   29.788  434.622   30.062   20.074   0.7419   20.830   0.7216 -0.7554207 1.034988 
1 1 1    8   15   19 o   20.904   0.6626  460.785   25.506  376.881   43.553  504.581   31.466   19.366   1.1245   22.441   0.7011 -3.075657 1.325141 
1 1 1    8   15   20 o   55.835   0.9076  3166.04   95.057  3061.48  164.786  3218.18  116.371   55.069   1.4962   56.602   1.0280 -1.532887 1.815290 
1 1 1    8   15   21 o   9.6883   0.8402   90.213   14.981  105.518   28.096   84.133   17.708   10.225   1.3739   9.1515   0.9675 1.073644 1.680344 
1 1 1    8   15   22 o   11.269   0.9136  128.458   20.539  123.002   29.691  133.464   28.442   11.034   1.3454   11.503   1.2363 -0.4687605 1.827150 
1 1 1    8   15   23 o   16.823   0.6290  283.723   21.165  283.723   21.165   0.0000   0.0000   16.823   0.6290  ?   ?       ?      ? 
1 1 1    8   15   24 o   3.0048   1.2547   1.7715   12.577   1.7715   12.577   0.0000   0.0000   3.0048   1.2547  ?   ?       ?      ? 
1 1 1    8   15   25 o   25.441   0.6172  648.912   31.406  648.912   31.406   0.0000   0.0000   25.441   0.6172  ?   ?       ?      ? 
1 1 1    8   15   26 o   28.266   0.6379  822.921   31.006  842.020   35.908  766.946   61.472   28.974   0.6197   27.558   1.1153 1.415161 1.275883 
1 1 1    8   15   27 o   19.095   0.5785  356.374   19.770  344.332   23.072  389.649   38.353   18.527   0.6227   19.663   0.9753 -1.136251 1.157078 
1 1 1    8   15   28 o   14.969   0.6409  219.946   16.875  213.972   19.525  237.577   33.544   14.601   0.6686   15.338   1.0935 -0.7368479 1.281733 
1 1 1    8   15   29 o   11.969   0.7267  147.910   14.725  150.811   16.920  138.858   29.893   12.251   0.6906   11.688   1.2788 0.5633297 1.453355 
1 1 1    8   15   30 o   20.272   0.6048  401.067   21.268  388.501   24.406  440.714   43.352   19.670   0.6204   20.874   1.0384 -1.203705 1.209631 
1 1 1    8   15   31 o   10.441   0.7590  107.973   14.082  105.211   16.399  115.724   27.475   10.221   0.8022   10.660   1.2887 -0.4391661 1.517974 
1 1 1    8   15   32 o   4.0662   1.0448   13.663   11.867   22.593   13.793 -11.7767   23.281   4.6651   1.3809   3.4674   1.5683 1.197695 2.089621 
1 1 1    8   15   33 o   4.5280   1.1504   16.519   11.867   14.213   13.698   23.459   23.765   3.9573   1.3934   5.0987   1.8310 -1.141425 2.300893 
1 1 1    8   15   34 o   13.836   0.7207  185.995   18.793  171.434   22.648  218.184   33.674   13.028   0.8692   14.643   1.1498 -1.615000 1.441389 
1 1 1    8   15   35 o   20.074   0.7289  417.133   26.405  428.277   31.472  390.636   48.530   20.606   0.7637   19.542   1.2417 1.063766 1.457719 
1 1 1    8   15   36 f   19.563   0.8134  388.250   31.692  363.881   42.512  418.736   47.548   18.885   1.1256   20.240   1.1746 -1.355558 1.626832 
1 1 1    8   15   37 o   20.354   0.6700  417.928   26.090  431.458   44.119  410.652   32.352   20.560   1.0729   20.148   0.8029 0.4119396 1.340042 
1 1 1    8   15   38 o   10.964   1.3935  125.182   30.556  125.182   30.556   0.0000   0.0000   10.964   1.3935  ?   ?       ?      ? 
1 1 1    8   15   39 o   12.327   0.9152  155.101   22.562  155.101   22.562   0.0000   0.0000   12.327   0.9152  ?   ?       ?      ? 
1 1 1    8   15   40 o   3.4851   1.4617   3.6343   17.179   3.6343   17.179   0.0000   0.0000   3.4851   1.4617  ?   ?       ?      ? 
1 1 1    8   15   41 o   5.4662   1.5977   33.176   18.567   33.176   18.567   0.0000   0.0000   5.4662   1.5977  ?   ?       ?      ? 
1 1 1    8   15   42 o   10.500   0.9611  114.011   20.184  114.011   20.184   0.0000   0.0000   10.500   0.9611  ?   ?       ?      ? 
1 1 1    8   15   43 o   8.5492   1.0670   76.107   16.160   69.220   18.930   94.612   31.031   8.0826   1.1711   9.0158   1.7841 -0.9332352 2.134069 
1 1 1    8   15   44 o   4.7396   1.5167   25.566   16.256   25.566   16.256   0.0000   0.0000   4.7396   1.5167  ?   ?       ?      ? 
1 1 1    8   15   45 o   3.9335   1.1403   10.490   13.667   7.6960   16.806   15.947   23.485   3.5452   1.4629   4.3217   1.7496 -0.7765107 2.280560 
1 1 1    8   15   46 o   4.3715   1.1566   21.132   13.542   23.558   16.938   16.834   22.545   4.4983   1.5515   4.2448   1.7157 0.2535262 2.313131 
1 1 1    8   15   47 o   7.3836   0.9186   62.859   13.084   49.122   17.922   78.536   19.146   6.3661   1.4412   8.4012   1.1395 -2.035139 1.837217 
1 1 1    8   16    0 f   23.156   0.5638  534.664   24.665  542.949   42.717  530.521   30.209   23.287   0.9172   23.026   0.6560 0.2609844 1.127648 
1 1 1    8   16    1 o   27.436   0.5991  753.254   30.985  754.460   53.707  752.653   37.934   27.448   0.9784   27.425   0.6916 0.2294731E-01 1.198132 
1 1 1    8   16    2 o   39.353   0.7010  1551.30   51.939  1550.18   90.196  1551.86   63.529   39.332   1.1466   39.374   0.8067 -0.4149246E-01 1.401971 
1 1 1    8   16    3 o   15.823   0.4750  250.098   15.017  260.561   21.839  240.715   20.682   16.136   0.6767   15.509   0.6667 0.6265078 0.9500066 
1 1 1    8   16    4 o   40.535   0.5897  1644.42   47.788  1704.83   68.200  1586.15   66.982   41.266   0.8263   39.803   0.8414 1.463070 1.179326 
1 1 1    8   16    5 o   55.144   0.8597  3002.60   89.519  3186.60  156.751  2913.54  109.052   56.358   1.3907   53.931   1.0110 2.427132 1.719358 
1 1 1    8   16    6 f   17.775   0.6004  307.229   19.783  340.409   36.241  293.145   23.612   18.435   0.9829   17.114   0.6898 1.320333 1.200847 
1 1 1    8   16    7 o   70.377   1.0443  4952.29  138.384  5029.60  241.191  4914.36  168.961   70.740   1.7048   70.013   1.2066 0.7265167 2.088599 
1 1 1    8   16    8 o   22.971   0.5995  518.767   25.959  556.579   45.733  500.793   31.531   23.573   0.9700   22.369   0.7048 1.203955 1.199053 
1 1 1    8   16    9 o   62.569   0.9604  3918.59  113.187  3953.94  196.857  3901.13  138.342   62.746   1.5687   62.392   1.1086 0.3538513 1.920890 
1 1 1    8   16   10 o   18.712   0.5964  342.979   21.199  374.658   36.902  327.376   25.899   19.340   0.9541   18.085   0.7160 1.254700 1.192871 
1 1 1    8   16   11 o   45.752   0.7838  2093.00   67.528  2115.29  117.565  2082.03   82.493   45.914   1.2803   45.590   0.9047 0.3234558 1.567689 
1 1 1    8   16   12 o   38.488   0.7302  1498.61   52.878  1526.72   64.951  1443.35   91.061   39.044   0.8318   37.932   1.2003 1.111736 1.460336 
1 1 1    8   16   13 o   8.9425   0.7226   76.937   12.649   64.485   16.023   97.537   20.608   8.0211   0.9988   9.8639   1.0446 -1.842719 1.445253 
1 1 1    8   16   14 o   49.500   0.8483  2500.71   78.486  2581.72   96.175  2339.20  135.798   50.754   0.9475   48.247   1.4073 2.507339 1.696547 
1 1 1    8   16   15 o   52.896   0.8514  2779.23   85.095  2897.13  148.186  2721.22  103.941   53.694   1.3799   52.099   0.9975 1.594997 1.702727 
1 1 1    8   16   16 o   22.653   0.6417  522.316   26.938  492.918   47.494  536.260   32.708   22.166   1.0713   23.141   0.7067 -0.9751244 1.283427 
1 1 1    8   16   17 o   59.461   0.9633  3621.29  106.856  3382.08  185.400  3740.28  130.758   57.889   1.6013   61.032   1.0712 -3.142696 1.926599 
1 1 1    8   16   18 o   55.167   0.7270  3056.27   80.205  3030.28  113.515  3082.18  113.339   54.932   1.0332   55.402   1.0229 -0.4707985 1.453905 
1 1 1    8   16   19 o   13.278   0.6782  180.520   16.925  166.409   28.851  187.924   20.898   12.865   1.1213   13.691   0.7632 -0.8264008 1.356418 
1 1 1    8   16   20 o   18.489   0.6418  335.844   22.169  363.852   39.816  323.260   26.688   19.023   1.0465   17.955   0.7432 1.068178 1.283587 
1 1 1    8   16   21 o   10.632   0.6291  114.348   13.270  105.647   19.580  121.739   18.046   10.252   0.9550   11.012   0.8194 -0.7606287 1.258293 
1 1 1    8   16   22 o   9.2208   0.7625   84.582   13.964   76.740   18.472   95.041   21.332   8.7295   1.0580   9.7121   1.0982 -0.9826574 1.524942 
1 1 1    8   16   23 f   13.358   0.6756  178.976   18.048  178.976   18.048   0.0000   0.0000   13.358   0.6756  ?   ?       ?      ? 
1 1 1    8   16   24 o   10.106   0.7607  102.523   15.375  102.523   15.375   0.0000   0.0000   10.106   0.7607  ?   ?       ?      ? 
1 1 1    8   16   25 o   8.2547   0.9008   68.572   14.871   68.572   14.871   0.0000   0.0000   8.2547   0.9008  ?   ?       ?      ? 
1 1 1    8   16   26 o   22.247   0.6113  509.262   23.634  521.472   27.520  474.955   46.129   22.801   0.6035   21.692   1.0633 1.109501 1.222605 
1 1 1    8   16   27 o   25.684   0.5953  650.327   26.845  636.518   31.071  690.995   53.321   25.191   0.6167   26.178   1.0184 -0.9869423 1.190606 
1 1 1    8   16   28 o   8.5213   0.8384   71.763   12.703   69.627   14.786   77.784   24.823   8.3113   0.8895   8.7312   1.4215 -0.4199286 1.676893 
1 1 1    8   16   29 o   15.337   0.6129  220.731   16.681  203.647   19.208  273.145   33.643   14.237   0.6746   16.437   1.0234 -2.200591 1.225732 
1 1 1    8   16   30 f   19.990   0.6072  392.394   21.029  382.318   24.149  424.004   42.773   19.512   0.6188   20.469   1.0448 -0.9570179 1.214330 
1 1 1    8   16   31 f   26.412   0.6165  700.627   32.566  700.627   32.566   0.0000   0.0000   26.412   0.6165  ?   ?       ?      ? 
1 1 1    8   16   32 o   4.0941   1.1166   11.288   11.705   10.294   13.624   14.094   22.877   3.6570   1.3738   4.5312   1.7606 -0.8741329 2.233142 
1 1 1    8   16   33 o   9.5697   0.8971   93.227   16.238   92.608   19.940   94.447   27.978   9.5549   1.0434   9.5846   1.4595 -0.2970028E-01 1.794164 
1 1 1    8   16   34 o   16.132   0.7988  262.571   25.772  262.571   25.772   0.0000   0.0000   16.132   0.7988  ?   ?       ?      ? 
1 1 1    8   16   35 o   17.226   0.8070  299.753   27.801  299.753   27.801   0.0000   0.0000   17.226   0.8070  ?   ?       ?      ? 
1 1 1    8   16   36 o   18.024   1.1094  331.772   39.992  331.772   39.992   0.0000   0.0000   18.024   1.1094  ?   ?       ?      ? 
1 1 1    8   16   37 o   11.164   1.3530  129.124   30.210  129.124   30.210   0.0000   0.0000   11.164   1.3530  ?   ?       ?      ? 
1 1 1    8   16   38 o   9.2846   1.5363   91.035   28.528   91.035   28.528   0.0000   0.0000   9.2846   1.5363  ?   ?       ?      ? 
1 1 1    8   16   39 o   3.8240   1.1175   6.1022   14.019   12.006   17.674  -3.9163   23.023   3.9978   1.5491   3.6501   1.6110 0.3477399 2.234991 
1 1 1    8   16   40 o   8.5741   0.8289   76.921   14.147   79.791   19.344   73.620   20.743   8.7669   1.1032   8.3814   1.2375 0.3855095 1.657843 
1 1 1    8   16   41 o   3.8289   1.0532   8.0090   12.653   21.143   17.338  -6.9531   18.506   4.5415   1.5695   3.1164   1.4049 1.425097 2.106441 
1 1 1    8   16   42 o   5.2859   1.2618   28.968   14.402   26.507   16.727   36.020   28.318   4.8972   1.5352   5.6746   2.0029 -0.7774377 2.523539 
1 1 1    8   16   43 o   3.7241   1.1298  -1.2488   13.622  -8.7266   15.887   19.506   26.468   2.7568   1.2654   4.6915   1.8719 -1.934713 2.259509 
1 1 1    8   16   44 o   9.3517   1.0574   93.155   19.777   93.155   19.777   0.0000   0.0000   9.3517   1.0574  ?   ?       ?      ? 
1 1 1    8   16   45 o   14.709   0.7305  235.879   20.144  244.799   24.910  219.021   34.244   15.306   0.8137   14.112   1.2133 1.194373 1.460924 
1 1 1    8   16   46 o   7.4589   1.0753   69.559   14.936   76.487   18.561   56.832   25.159   8.3480   1.1117   6.5699   1.8410 1.778091 2.150629 
1 1 1    8   16   47 o   6.9409   0.9653   57.745   13.055   68.673   18.264   46.328   18.668   7.8098   1.1693   6.0720   1.5361 1.737820 1.930502 
1 1 1    8   17    0 o   41.654   0.7180  1749.17   56.252  1705.71   97.280  1771.00   68.948   41.250   1.1791   42.059   0.8197 -0.8083839 1.436046 
1 1 1    8   17    1 o   15.366   0.6352  236.290   19.522   0.0000   0.0000  236.290   19.522  ?   ?    15.366   0.6352      ?      ? 
1 1 1    8   17    2 o   25.971   0.6835  675.068   35.505   0.0000   0.0000  675.068   35.505  ?   ?    25.971   0.6835      ?      ? 
1 1 1    8   17    3 o   49.638   0.9271  2467.61   92.034   0.0000   0.0000  2467.61   92.034  ?   ?    49.638   0.9271      ?      ? 
1 1 1    8   17    4 o   24.815   0.6846  616.278   33.975   0.0000   0.0000  616.278   33.975  ?   ?    24.815   0.6846      ?      ? 
1 1 1    8   17    5 o   10.168   0.7338  103.490   14.923   0.0000   0.0000  103.490   14.923  ?   ?    10.168   0.7338      ?      ? 
1 1 1    8   17    6 o   31.914   0.7512  1019.50   47.947   0.0000   0.0000  1019.50   47.947  ?   ?    31.914   0.7512      ?      ? 
1 1 1    8   17    7 f   55.202   1.0063  3052.87  111.100   0.0000   0.0000  3052.87  111.100  ?   ?    55.202   1.0063      ?      ? 
1 1 1    8   17    8 o   23.597   0.5044  555.923   23.767  598.328   34.554  517.846   32.744   24.449   0.7067   22.744   0.7198 1.704082 1.008716 
1 1 1    8   17    9 o   53.133   0.7015  2828.51   74.524  2920.78  106.154  2738.84  104.649   53.989   0.9831   52.278   1.0009 1.710506 1.402957 
1 1 1    8   17   10 o   20.253   0.5082  409.312   20.549  441.804   30.003  380.606   28.202   21.007   0.7141   19.498   0.7232 1.509439 1.016345 
1 1 1    8   17   11 o   73.378   1.0966  5449.60  151.545  5522.69  186.080  5305.64  261.154   74.182   1.2542   72.573   1.7992 1.609039 2.193249 
1 1 1    8   17   12 o   23.011   0.6312  539.077   27.359  557.185   33.782  504.558   46.642   23.590   0.7160   22.433   1.0396 1.157331 1.262327 
1 1 1    8   17   13 o   36.394   0.7040  1325.97   48.487  1321.89   59.561  1333.99   83.487   36.326   0.8198   36.462   1.1448 -0.1360855 1.408093 
1 1 1    8   17   14 o   80.609   1.2151  6685.15  182.604  6948.07  223.757  6160.90  315.961   83.154   1.3454   78.064   2.0237 5.089302 2.430152 
1 1 1    8   17   15 o   39.139   0.7401  1549.56   54.131  1502.70   94.636  1572.35   65.992   38.671   1.2236   39.608   0.8331 -0.9375038 1.480276 
1 1 1    8   17   16 o   22.637   0.6277  510.883   26.529  522.690   47.093  505.395   32.108   22.816   1.0320   22.459   0.7148 0.3568325 1.255406 
1 1 1    8   17   17 o   51.863   0.8459  2680.19   82.890  2782.67  144.196  2629.61  101.300   52.549   1.3720   51.177   0.9897 1.371593 1.691728 
1 1 1    8   17   18 o   12.936   0.5560  167.895   14.375  160.653   20.333  175.133   20.327   12.656   0.8033   13.216   0.7690 -0.5597076 1.112036 
1 1 1    8   17   19 o   29.852   0.7696  896.505   45.945  905.610   65.600  887.737   64.369   30.000   1.0933   29.704   1.0835 0.2958641 1.539277 
1 1 1    8   17   20 o   16.524   0.6614  283.971   20.657  308.269   26.015  242.504   33.985   17.529   0.7420   15.518   1.0950 2.011087 1.322718 
1 1 1    8   17   21 o   39.120   0.7412  1551.14   54.371  1570.55   66.474  1511.88   94.508   39.541   0.8406   38.698   1.2211 0.8423080 1.482436 
1 1 1    8   17   22 o   10.964   0.7365  124.635   15.498  136.341   19.926  106.713   24.656   11.648   0.8553   10.281   1.1991 1.367228 1.472926 
1 1 1    8   17   23 o   30.625   0.6313  940.441   38.668  940.441   38.668   0.0000   0.0000   30.625   0.6313  ?   ?       ?      ? 
1 1 1    8   17   24 o   26.828   0.6118  721.860   32.826  721.860   32.826   0.0000   0.0000   26.828   0.6118  ?   ?       ?      ? 
1 1 1    8   17   25 o   2.9560   1.2616  -0.1580   13.177  -0.1580   13.177   0.0000   0.0000   2.9560   1.2616  ?   ?       ?      ? 
1 1 1    8   17   26 o   4.6758   1.0340   22.361   10.629   24.781   13.258   18.008   17.782   4.8653   1.3261   4.4863   1.5867 0.3790903 2.067944 
1 1 1    8   17   27 o   30.073   0.6280  908.895   32.782  906.253   37.887  916.763   65.391   30.044   0.6305   30.101   1.0862 -0.5666733E-01 1.255928 
1 1 1    8   17   28 o   13.611   0.6581  184.331   15.684  181.598   18.157  192.364   31.132   13.444   0.6753   13.778   1.1298 -0.3343964 1.316186 
1 1 1    8   17   29 o   9.9791   0.7760  100.239   15.487  100.239   15.487   0.0000   0.0000   9.9791   0.7760  ?   ?       ?      ? 
1 1 1    8   17   30 o   13.936   0.6739  195.216   18.784  195.216   18.784   0.0000   0.0000   13.936   0.6739  ?   ?       ?      ? 
1 1 1    8   17   31 o   3.6483   1.3618   10.453   13.346   10.453   13.346   0.0000   0.0000   3.6483   1.3618  ?   ?       ?      ? 
1 1 1    8   17   32 o   10.558   0.7892  112.387   16.666  112.387   16.666   0.0000   0.0000   10.558   0.7892  ?   ?       ?      ? 
1 1 1    8   17   33 o   6.9098   1.3256   50.426   17.653   50.426   17.653   0.0000   0.0000   6.9098   1.3256  ?   ?       ?      ? 
1 1 1    8   17   34 o   15.659   0.8112  247.711   25.406  247.711   25.406   0.0000   0.0000   15.659   0.8112  ?   ?       ?      ? 
1 1 1    8   17   35 o   13.012   0.8492  171.363   22.099  171.363   22.099   0.0000   0.0000   13.012   0.8492  ?   ?       ?      ? 
1 1 1    8   17   36 o   9.2569   1.1142   90.885   20.184   87.189   28.630   94.538   28.461   8.9878   1.6537   9.5260   1.4939 -0.5382605 2.228492 
1 1 1    8   17   37 o   5.9611   1.1845   40.810   14.691   27.281   26.143   47.054   17.760   5.3189   1.9192   6.6034   1.3888 -1.284553 2.369000 
1 1 1    8   17   38 o   5.6760   1.0864   34.814   12.886   45.470   18.757   25.292   17.732   6.4458   1.4855   4.9061   1.5856 1.539664 2.172714 
1 1 1    8   17   39 o   6.8753   1.0157   52.101   13.491   56.281   18.505   47.359   19.710   7.2146   1.3315   6.5359   1.5342 0.6786890 2.031418 
1 1 1    8   17   40 o   12.330   0.6706  158.939   16.268  179.841   22.218  134.777   23.887   13.257   0.8380   11.404   1.0473 1.853232 1.341292 
1 1 1    8   17   41 o   4.7943   1.1094   24.602   12.421   30.178   17.625   19.100   17.508   5.2005   1.5659   4.3881   1.5720 0.8123765 2.218888 
1 1 1    8   17   42 o   13.348   0.8145  184.521   19.496  179.092   22.868  198.968   37.305   13.160   0.8689   13.536   1.3780 -0.3766336 1.629016 
1 1 1    8   17   43 o   12.903   0.8751  187.827   19.450  196.520   22.831  164.825   37.140   13.752   0.8301   12.053   1.5407 1.699727 1.750104 
1 1 1    8   17   44 o   3.9102   1.1590   10.013   13.779   11.125   15.807   6.4945   28.120   3.6763   1.4530   4.1440   1.8061 -0.4677284 2.317991 
1 1 1    8   17   45 o   5.4943   1.1825   38.670   14.174   42.283   17.429   31.616   24.354   5.9306   1.4755   5.0579   1.8482 0.8727083 2.364905 
1 1 1    8   17   46 o   10.766   0.8185  124.381   16.869  112.261   20.673  148.537   29.185   10.141   1.0193   11.391   1.2810 -1.250143 1.637073 
1 1 1    8   18    0 o   29.097   0.6034  818.030   32.810  930.412   59.514  768.961   39.326   30.477   0.9764   27.718   0.7094 2.759207 1.206881 
1 1 1    8   18    1 o   43.024   0.7268  1807.35   58.787  1991.32  104.701  1722.66   71.042   44.569   1.1746   41.478   0.8564 3.091690 1.453628 
1 1 1    8   18    2 o   32.986   0.6313  1049.11   39.095  1206.09   70.407  979.134   47.008   34.696   1.0146   31.275   0.7515 3.421343 1.262626 
1 1 1    8   18    3 o   33.407   0.5373  1115.78   35.876  1169.52   51.771  1066.12   49.762   34.180   0.7573   32.634   0.7624 1.546204 1.074646 
1 1 1    8   18    4 o   83.446   0.9760  6989.31  162.891  7020.16  231.287  6958.96  229.448   83.628   1.3828   83.264   1.3778 0.3641586 1.952091 
1 1 1    8   18    5 o  100.179   1.4117 10125.70  266.048 10099.21  462.200 10138.82  325.352   99.941   2.3124  100.418   1.6200 -0.4772949 2.823368 
1 1 1    8   18    6 o   22.258   0.6264  508.383   25.437  466.082   45.737  527.326   30.607   21.563   1.0606   22.953   0.6667 -1.389748 1.252725 
1 1 1    8   18    7 o   55.996   0.8990  3169.33   94.066  3081.90  164.562  3211.76  114.642   55.382   1.4857   56.609   1.0126 -1.227337 1.797949 
1 1 1    8   18    8 f   25.831   0.6169  656.297   29.836  702.487   53.241  635.150   36.025   26.475   1.0055   25.188   0.7151 1.286783 1.233879 
1 1 1    8   18    9 o   34.942   0.6939  1229.02   45.166  1209.07   79.748  1238.44   54.803   34.718   1.1485   35.166   0.7792 -0.4485588 1.387892 
1 1 1    8   18   10 o   33.908   0.6737  1138.16   42.956  1193.80   75.646  1111.68   52.186   34.499   1.0963   33.316   0.7832 1.183163 1.347351 
1 1 1    8   18   11 o   19.007   0.7135  361.902   27.104  370.734   39.220  353.826   37.500   19.229   1.0198   18.786   0.9981 0.4425411 1.426950 
1 1 1    8   18   12 o   33.525   0.7899  1129.97   52.853  1066.71   75.624  1190.38   73.895   32.602   1.1598   34.449   1.0725 -1.847095 1.579715 
1 1 1    8   18   13 o   71.114   1.2343  5107.96  175.470  4954.86  249.135  5258.67  247.180   70.043   1.7784   72.185   1.7121 -2.141495 2.468656 
1 1 1    8   18   14 o   23.355   0.6261  540.400   27.397  566.035   48.571  528.439   33.179   23.745   1.0228   22.965   0.7224 0.7796288 1.252142 
1 1 1    8   18   15 o   52.831   0.8773  2837.42   86.604  2725.17  150.986  2892.46  105.726   51.985   1.4522   53.678   0.9848 -1.693024 1.754649 
1 1 1    8   18   16 o   25.007   0.6377  626.409   29.945  630.943   52.365  624.207   36.501   25.059   1.0448   24.955   0.7313 0.1041927 1.275346 
1 1 1    8   18   17 o   53.217   0.7078  2846.41   75.320  2788.60  106.784  2903.65  106.257   52.676   1.0136   53.758   0.9883 -1.082184 1.415646 
1 1 1    8   18   18 o   23.648   0.5842  555.248   24.207  548.815   28.045  574.041   47.935   23.404   0.5992   23.893   1.0031 -0.4893513 1.168431 
1 1 1    8   18   19 o   13.390   0.6853  186.054   17.493  202.812   22.271  159.063   28.263   14.215   0.7834   12.564   1.1247 1.650707 1.370652 
1 1 1    8   18   20 o   20.335   0.6258  417.649   24.260  422.388   30.160  408.961   40.833   20.516   0.7351   20.155   1.0130 0.3609009 1.251594 
1 1 1    8   18   21 o   21.544   0.6336  472.420   25.803  485.138   31.918  448.431   43.837   21.988   0.7258   21.101   1.0387 0.8865776 1.267193 
1 1 1    8   18   22 o   50.509   0.8620  2613.12   81.202  2680.79   99.169  2475.42  141.458   51.612   0.9607   49.406   1.4316 2.206692 1.724075 
1 1 1    8   18   23 o   27.202   0.6107  742.146   33.226  742.146   33.226   0.0000   0.0000   27.202   0.6107  ?   ?       ?      ? 
1 1 1    8   18   24 o   51.205   0.7945  2635.59   81.371  2635.59   81.371   0.0000   0.0000   51.205   0.7945  ?   ?       ?      ? 
1 1 1    8   18   25 o   44.596   0.7348  1997.49   65.538  1997.49   65.538   0.0000   0.0000   44.596   0.7348  ?   ?       ?      ? 
1 1 1    8   18   26 o   12.452   0.7055  155.825   17.571  155.825   17.571   0.0000   0.0000   12.452   0.7055  ?   ?       ?      ? 
1 1 1    8   18   27 o   5.4275   1.2550   31.109   13.351   31.109   13.351   0.0000   0.0000   5.4275   1.2550  ?   ?       ?      ? 
1 1 1    8   18   28 o   25.279   0.6091  641.629   30.794  641.629   30.794   0.0000   0.0000   25.279   0.6091  ?   ?       ?      ? 
1 1 1    8   18   29 o   15.902   0.6467  254.074   20.569  254.074   20.569   0.0000   0.0000   15.902   0.6467  ?   ?       ?      ? 
1 1 1    8   18   30 o   12.789   0.6877  164.474   17.591  164.474   17.591   0.0000   0.0000   12.789   0.6877  ?   ?       ?      ? 
1 1 1    8   18   31 o   9.7769   0.8160   96.407   15.956   96.407   15.956   0.0000   0.0000   9.7769   0.8160  ?   ?       ?      ? 
1 1 1    8   18   32 o   24.263   0.6123  591.683   29.711  591.683   29.711   0.0000   0.0000   24.263   0.6123  ?   ?       ?      ? 
1 1 1    8   18   33 o   18.292   0.6412  317.598   22.402  272.509   27.208  412.484   39.470   16.422   0.8284   20.162   0.9788 -3.740463 1.282332 
1 1 1    8   18   34 o   17.949   0.8113  329.184   29.116  324.469   41.426  333.788   40.930   17.817   1.1625   18.081   1.1318 -0.2642517 1.622515 
1 1 1    8   18   35 o   17.975   0.7880  330.477   28.317  333.957   39.610  326.840   40.498   18.078   1.0955   17.871   1.1331 0.2069817 1.576079 
1 1 1    8   18   36 o   9.4451   1.1554   96.223   21.050  116.496   30.090   76.791   29.459   10.563   1.4244   8.3275   1.8196 2.235147 2.310823 
1 1 1    8   18   37 o   8.3666   1.0813   83.542   15.748   55.605   27.865   96.651   19.088   7.0180   1.9266   9.7152   0.9824 -2.697205 2.162636 
1 1 1    8   18   38 o   28.190   0.5566  809.189   31.357  836.618   44.061  781.039   44.636   28.686   0.7680   27.694   0.8059 0.9922085 1.113233 
1 1 1    8   18   39 o   4.8380   1.0936   24.811   12.205   17.908   17.319   31.623   17.204   4.3289   1.5621   5.3471   1.5308 -1.018209 2.187104 
1 1 1    8   18   40 o   5.2746   1.0596   30.029   12.431   44.935   17.934   16.244   17.246   6.3555   1.4437   4.1936   1.5515 2.161944 2.119297 
1 1 1    8   18   41 o   5.1802   1.0789   30.254   11.952   28.382   17.079   32.051   16.732   5.0348   1.5468   5.3256   1.5045 -0.2907982 2.157808 
1 1 1    8   18   42 o   4.9657   1.2191   27.787   14.284   28.895   17.157   25.283   25.784   5.0094   1.5522   4.9220   1.8804 0.8742523E-01 2.438262 
1 1 1    8   18   43 o   4.6517   1.2363   19.339   14.275   13.281   16.746   35.446   27.306   3.8724   1.5058   5.4310   1.9612 -1.558647 2.472586 
1 1 1    8   18   44 o   8.3948   1.1616   96.174   16.389  108.532   19.110   61.806   31.869   10.103   0.9458   6.6870   2.1219 3.415658 2.323161 
1 1 1    8   18   45 o   2.9721   0.9613 -10.4302   12.085 -19.0431   14.765   7.0514   21.035   2.2577   1.0894   3.6865   1.5842 -1.428756 1.922662 
1 1 1    8   19    0 o   30.890   0.5083  954.086   31.380  1005.75   45.209  906.060   43.590   31.696   0.7132   30.084   0.7245 1.612328 1.016602 
1 1 1    8   19    1 o   24.423   0.4798  596.537   23.414  608.615   34.023  585.671   32.272   24.657   0.6899   24.189   0.6671 0.4684353 0.9596788 
1 1 1    8   19    2 o   37.994   0.5671  1443.85   43.024  1559.43   61.919  1335.96   59.825   39.463   0.7845   36.524   0.8190 2.939026 1.134101 
1 1 1    8   19    3 o   18.335   0.4713  334.862   17.238  361.344   25.496  312.565   23.395   19.000   0.6710   17.671   0.6620 1.328651 0.9425357 
1 1 1    8   19    4 o   38.858   0.5744  1510.47   44.576  1625.95   64.133  1402.55   62.000   40.294   0.7958   37.422   0.8284 2.872597 1.148712 
1 1 1    8   19    5 o   22.182   0.4853  490.990   21.493  522.317   31.495  463.683   29.404   22.842   0.6894   21.522   0.6831 1.320002 0.9705489 
1 1 1    8   19    6 o   5.3341   0.8210   27.348   8.7470   43.114   13.894   16.995   11.258   6.5573   1.0594   4.1110   1.2546 2.446284 1.642074 
1 1 1    8   19    7 o   16.294   0.4962  264.913   16.117  276.648   23.960  255.217   21.780   16.622   0.7207   15.966   0.6821 0.6556816 0.9923154 
1 1 1    8   19    8 o   60.814   0.7662  3709.08   93.119  3912.33  132.741  3512.15  130.664   62.458   1.0626   59.171   1.1041 3.287258 1.532418 
1 1 1    8   19    9 o   54.393   0.7103  2965.41   77.218  3118.55  110.273  2818.07  108.164   55.773   0.9886   53.014   1.0202 2.759323 1.420565 
1 1 1    8   19   10 f   17.798   0.5067  317.526   17.976  313.553   26.459  320.933   24.498   17.694   0.7477   17.903   0.6842 -0.2092953 1.013491 
1 1 1    8   19   11 o   54.453   1.4414  2985.49  156.982  2985.49  156.982   0.0000   0.0000   54.453   1.4414  ?   ?       ?      ? 
1 1 1    8   19   12 o   22.243   1.0352  496.769   46.051  496.769   46.051   0.0000   0.0000   22.243   1.0352  ?   ?       ?      ? 
1 1 1    8   19   13 o   46.802   1.3175  2205.54  123.318  2205.54  123.318   0.0000   0.0000   46.802   1.3175  ?   ?       ?      ? 
1 1 1    8   19   14 f   26.082   0.6274  671.085   30.707  715.560   54.500  650.398   37.169   26.691   1.0210   25.474   0.7295 1.216692 1.254821 
1 1 1    8   19   15 o   13.309   0.7205  192.679   16.895  144.988   30.269  214.258   20.361   11.996   1.2616   14.621   0.6963 -2.624559 1.441001 
1 1 1    8   19   16 o   17.296   0.6249  296.481   20.208  311.314   35.985  289.650   24.422   17.596   1.0226   16.996   0.7185 0.5996151 1.249738 
1 1 1    8   19   17 o   22.019   0.7210  487.520   31.735  495.355   45.708  480.228   44.097   22.188   1.0300   21.850   1.0091 0.3387451 1.441931 
1 1 1    8   19   18 o   17.465   0.7177  306.944   25.048  308.621   36.238  305.410   34.660   17.509   1.0349   17.422   0.9947 0.8691025E-01 1.435409 
1 1 1    8   19   19 o   29.034   0.7641  850.017   44.271  924.417   63.099  777.883   62.130   30.294   1.0415   27.774   1.1185 2.519993 1.528285 
1 1 1    8   19   20 o   37.398   0.7152  1394.55   50.288  1369.18   61.169  1447.44   88.328   36.919   0.8284   37.876   1.1660 -0.9570694 1.430328 
1 1 1    8   19   21 o   14.223   0.7196  201.373   18.906  197.533   22.637  210.230   34.378   14.022   0.8072   14.425   1.1916 -0.4036541 1.439270 
1 1 1    8   19   22 o   22.040   0.6348  471.265   26.379  438.964   31.847  541.859   47.081   20.901   0.7618   23.179   1.0156 -2.277702 1.269578 
1 1 1    8   19   23 o   25.404   0.7440  648.195   37.801  648.195   37.801   0.0000   0.0000   25.404   0.7440  ?   ?       ?      ? 
1 1 1    8   19   24 o   7.8501   0.8912   62.035   13.993   62.035   13.993   0.0000   0.0000   7.8501   0.8912  ?   ?       ?      ? 
1 1 1    8   19   25 o   9.7481   0.7832   95.614   15.269   95.614   15.269   0.0000   0.0000   9.7481   0.7832  ?   ?       ?      ? 
1 1 1    8   19   26 o   21.732   0.6055  474.104   26.317  474.104   26.317   0.0000   0.0000   21.732   0.6055  ?   ?       ?      ? 
1 1 1    8   19   27 f   14.432   0.6507  209.253   18.783  209.253   18.783   0.0000   0.0000   14.432   0.6507  ?   ?       ?      ? 
1 1 1    8   19   28 o   8.0759   0.8983   65.814   14.510   65.814   14.510   0.0000   0.0000   8.0759   0.8983  ?   ?       ?      ? 
1 1 1    8   19   29 o   11.335   0.7034  122.167   14.302  113.273   16.593  147.874   28.210   10.605   0.7823   12.064   1.1691 -1.459285 1.406730 
1 1 1    8   19   30 o   9.8192   0.7753   93.057   13.490   87.872   15.587  108.535   26.929   9.3324   0.8351   10.306   1.3065 -0.9735842 1.550567 
1 1 1    8   19   31 o   16.107   0.6403  259.769   18.113  257.068   21.028  267.537   35.660   15.987   0.6577   16.226   1.0989 -0.2388144 1.280621 
1 1 1    8   19   32 o   19.075   0.6788  370.588   24.283  373.832   29.674  364.012   42.250   19.248   0.7708   18.901   1.1177 0.3472595 1.357693 
1 1 1    8   19   33 o   16.089   0.6833  259.199   20.842  251.864   25.517  273.902   36.125   15.787   0.8081   16.390   1.1020 -0.6028280 1.366600 
1 1 1    8   19   34 o   11.938   0.7905  146.911   17.805  149.485   21.948  141.956   30.450   12.138   0.9041   11.739   1.2970 0.3990107 1.581011 
1 1 1    8   19   35 o   8.0388   1.2030   70.527   19.221   47.624   26.912   94.373   27.460   6.5680   1.9246   9.5095   1.4438 -2.941549 2.406001 
1 1 1    8   19   36 f   14.603   0.8545  221.614   24.852  239.680   34.742  202.682   35.564   15.242   1.1396   13.963   1.2734 1.278862 1.708935 
1 1 1    8   19   37 o   3.4404   1.0657  -2.3294   13.034   2.3226   23.280  -4.4536   15.731   3.9106   1.6732   2.9703   1.3203 0.9402819 2.131363 
1 1 1    8   19   38 o   12.472   0.6476  160.426   15.988  187.747   22.752  133.775   22.471   13.552   0.8394   11.392   0.9862 2.159706 1.295117 
1 1 1    8   19   39 o   4.2270   1.0833   16.818   11.900   20.793   16.804   12.820   16.853   4.4969   1.5457   3.9571   1.5182 0.5397890 2.166569 
1 1 1    8   19   40 o   14.618   0.5845  219.829   17.062  233.512   24.101  206.084   24.157   15.088   0.7987   14.148   0.8537 0.9391031 1.169064 
1 1 1    8   19   41 o   10.628   0.6904  118.038   14.635  130.668   21.195  106.531   20.232   11.184   0.9475   10.072   1.0043 1.112206 1.380765 
1 1 1    8   19   42 o   5.0733   1.0062   29.051   11.686   12.636   16.545   45.391   16.507   3.8289   1.4946   6.3176   1.3476 -2.488644 2.012395 
1 1 1    8   19   43 o   11.737   0.7998  150.718   17.365  153.432   21.117  145.049   30.516   12.086   0.8736   11.388   1.3399 0.6983891 1.599513 
1 1 1    8   19   44 o   13.659   0.7309  194.958   18.921  180.743   23.003  224.692   33.268   13.058   0.8808   14.259   1.1666 -1.200357 1.461753 
1 1 1    8   19   45 o   5.0155   0.9684   31.075   13.621   56.511   17.244 -11.1235   22.210   6.9412   1.2896   3.0898   1.4449 3.851491 1.936710 
1 1 1    8   20    0 o   31.851   0.5130  1015.91   32.651  1012.91   47.104  1018.69   45.300   31.804   0.7405   31.897   0.7101 -0.9244919E-01 1.025972 
1 1 1    8   20    1 o   52.270   0.6749  2737.32   70.493  2896.06  100.769  2585.19   98.650   53.756   0.9373   50.785   0.9713 2.971203 1.349759 
1 1 1    8   20    2 o   37.609   0.5622  1416.63   42.254  1419.00   60.956  1414.45   58.625   37.638   0.8098   37.580   0.7800 0.5810165E-01 1.124327 
1 1 1    8   20    3 o   17.422   0.4714  303.318   16.362  310.089   24.341  297.737   22.101   17.599   0.6916   17.246   0.6408 0.3525810 0.9427718 
1 1 1    8   20    4 o   39.668   0.5806  1574.85   46.041  1628.38   66.316  1525.05   63.971   40.318   0.8224   39.018   0.8198 1.300041 1.161188 
1 1 1    8   20    5 o   9.3483   0.5583   86.899   10.351   92.260   15.867   82.927   13.658   9.5967   0.8267   9.0998   0.7505 0.4969225 1.116514 
1 1 1    8   20    6 f   27.554   0.5121  759.454   28.179  774.919   41.128  745.772   38.686   27.817   0.7393   27.291   0.7088 0.5265484 1.024147 
1 1 1    8   20    7 o   18.163   0.4900  328.845   17.754  351.566   26.303  309.830   24.062   18.737   0.7019   17.590   0.6840 1.146673 0.9800428 
1 1 1    8   20    8 o   9.4477   0.5915   87.516   11.041  108.802   17.009   72.015   14.515   10.419   0.8162   8.4760   0.8562 1.943469 1.182930 
1 1 1    8   20    9 o   49.654   0.6689  2472.17   66.389  2589.92   95.067  2360.08   92.754   50.809   0.9355   48.499   0.9562 2.310314 1.337757 
1 1 1    8   20   10 o   15.569   0.5059  241.364   15.703  263.380   23.349  223.184   21.217   16.213   0.7201   14.925   0.7108 1.287960 1.011818 
1 1 1    8   20   11 o   23.476   0.6223  561.326   27.855  582.688   34.891  523.780   46.256   24.113   0.7235   22.839   1.0127 1.274586 1.244554 
1 1 1    8   20   12 o   31.779   0.6682  1017.81   40.352  1026.80   49.952  1000.93   68.460   32.001   0.7805   31.557   1.0847 0.4443741 1.336302 
1 1 1    8   20   13 o   8.1715   0.8023   66.429   12.908   63.158   16.669   71.329   20.402   7.9265   1.0515   8.4165   1.2120 -0.4900227 1.604547 
1 1 1    8   20   14 o   24.199   0.5085  589.408   24.513  543.337   35.223  632.677   34.135   23.275   0.7567   25.123   0.6794 -1.848015 1.016916 
1 1 1    8   20   15 o   31.539   0.6524  984.828   39.190  952.895   48.159  1047.43   67.429   30.815   0.7814   32.263   1.0450 -1.448063 1.304845 
1 1 1    8   20   16 o   29.988   0.6617  895.969   37.397  880.179   45.598  928.414   65.362   29.614   0.7699   30.362   1.0764 -0.7479382 1.323369 
1 1 1    8   20   17 o   25.081   0.7476  633.636   37.489  610.699   52.691  657.151   53.351   24.619   1.0701   25.542   1.0444 -0.9237309 1.495288 
1 1 1    8   20   18 o   40.488   0.8694  1656.01   70.348  1572.46   99.049  1741.05   99.931   39.449   1.2554   41.527   1.2032 -2.078453 1.738898 
1 1 1    8   20   19 o   10.288   1.2268  106.914   25.241  106.914   25.241   0.0000   0.0000   10.288   1.2268  ?   ?       ?      ? 
1 1 1    8   20   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   20   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   20   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   20   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   20   24 o   3.9836   1.5915   8.5383   19.154   8.5383   19.154   0.0000   0.0000   3.9836   1.5915  ?   ?       ?      ? 
1 1 1    8   20   25 o   35.733   1.1544  1294.83   82.501  1294.83   82.501   0.0000   0.0000   35.733   1.1544  ?   ?       ?      ? 
1 1 1    8   20   26 o   12.720   0.6798  162.617   17.294  162.617   17.294   0.0000   0.0000   12.720   0.6798  ?   ?       ?      ? 
1 1 1    8   20   27 o   12.586   0.8094  176.836   15.906  188.675   18.007  134.791   33.934   13.702   0.6571   11.469   1.4794 2.233703 1.618755 
1 1 1    8   20   28 o   30.433   0.6286  899.691   32.884  868.013   37.540  1004.16   68.173   29.392   0.6386   31.473   1.0830 -2.081272 1.257282 
1 1 1    8   20   29 o   4.7976   1.1050   18.071   11.312   11.326   13.194   36.791   21.981   3.6988   1.3590   5.8965   1.7427 -2.197733 2.209925 
1 1 1    8   20   30 o   6.5817   1.0342   41.272   12.223   34.370   14.314   59.860   23.491   5.6909   1.2877   7.4725   1.6187 -1.781562 2.068376 
1 1 1    8   20   31 o   8.0180   0.9260   63.719   12.959   59.871   15.096   74.499   25.266   7.6818   0.9826   8.3542   1.5698 -0.6723824 1.851972 
1 1 1    8   20   32 o   6.6185   1.2656   47.608   17.153   47.081   23.995   48.159   24.530   6.5829   1.7799   6.6542   1.7998 -0.7134342E-01 2.531232 
1 1 1    8   20   33 o   9.6081   1.0007   95.959   19.149  102.159   26.545   89.232   27.649   9.9513   1.3338   9.2648   1.4922 0.6865473 2.001376 
1 1 1    8   20   34 o   4.9938   1.1786   25.218   13.379   25.676   16.441   24.319   23.019   4.9357   1.5179   5.0519   1.8033 -0.1162400 2.357107 
1 1 1    8   20   35 o   13.033   0.8712  175.919   22.688  186.402   32.510  165.967   31.678   13.419   1.2114   12.647   1.2524 0.7716799 1.742359 
1 1 1    8   20   36 f   11.149   0.8512  130.863   17.436  124.191   31.089  133.924   21.059   10.853   1.4323   11.445   0.9200 -0.5921059 1.702369 
1 1 1    8   20   37 o   3.9140   1.0600   10.909   11.797   19.014   17.672   4.3924   15.845   4.4256   1.5800   3.4023   1.4135 1.023285 2.120034 
1 1 1    8   20   38 o   3.0583   0.9480  -3.2868   11.192   3.4229   16.601  -8.8775   15.154   3.4048   1.4329   2.7118   1.2415 0.6929760 1.895918 
1 1 1    8   20   39 o   4.7501   1.0880   24.542   11.849   21.833   17.285   26.943   16.276   4.5657   1.5677   4.9344   1.5090 -0.3687401 2.175950 
1 1 1    8   20   40 o   13.990   0.5871  201.985   16.425  203.521   23.205  200.442   23.253   14.045   0.8261   13.934   0.8344 0.1109848 1.174133 
1 1 1    8   20   41 o   7.3399   0.8928   59.463   12.777   65.590   18.226   53.543   17.916   7.8011   1.1682   6.8786   1.3505 0.9225464 1.785636 
1 1 1    8   20   42 o   4.4699   0.9065   17.048   11.351   44.833   16.035 -10.8587   16.071   6.2691   1.3206   2.6707   1.2423 3.598432 1.813079 
1 1 1    8   20   43 o   5.1706   1.1590   33.752   13.632   38.130   17.026   25.936   22.751   5.6185   1.4906   4.7227   1.7751 0.8958650 2.317964 
1 1 1    8   20   44 f   3.1960   0.9995  -3.8528   12.392 -13.4240   15.512   13.029   20.601   2.4840   1.1757   3.9081   1.6167 -1.424120 1.999019 
1 1 1    8   21    0 o   32.379   0.5151  1048.55   33.334  1090.91   48.254  1009.88   46.104   33.004   0.7310   31.755   0.7259 1.248877 1.030243 
1 1 1    8   21    1 o   48.310   0.8229  2391.80   73.954  2483.04   90.391  2207.05  128.617   49.770   0.9081   46.850   1.3727 2.920208 1.645851 
1 1 1    8   21    2 o   16.997   0.4616  289.259   15.626  289.639   23.207  288.944   21.135   17.007   0.6823   16.988   0.6220 0.1838493E-01 0.9232839 
1 1 1    8   21    3 o   14.837   0.4707  219.018   13.898  234.438   20.941  206.878   18.581   15.300   0.6844   14.374   0.6464 0.9262180 0.9413369 
1 1 1    8   21    4 o   42.292   0.5970  1791.24   50.472  1859.54   72.707  1727.71   70.118   43.069   0.8441   41.515   0.8445 1.554874 1.194001 
1 1 1    8   21    5 o   29.112   0.5129  848.425   29.819  862.191   43.507  836.231   40.949   29.333   0.7416   28.891   0.7087 0.4424515 1.025764 
1 1 1    8   21    6 o   28.894   0.5160  836.329   29.766  840.880   43.456  832.306   40.856   28.967   0.7501   28.822   0.7088 0.1447239 1.031989 
1 1 1    8   21    7 o   21.440   0.4880  458.283   20.875  495.264   30.859  427.083   28.344   22.233   0.6940   20.647   0.6864 1.586632 0.9760886 
1 1 1    8   21    8 o   50.235   0.6724  2531.47   67.542  2598.68   96.901  2467.96   94.194   50.883   0.9522   49.587   0.9498 1.295815 1.344895 
1 1 1    8   21    9 o   20.693   0.4951  430.861   20.381  408.904   29.946  449.809   27.818   20.198   0.7413   21.189   0.6564 -0.9915562 0.9901733 
1 1 1    8   21   10 o   9.5079   0.7209   93.962   13.185  106.270   17.233   76.580   20.478   10.292   0.8372   8.7236   1.1737 1.568705 1.441705 
1 1 1    8   21   11 o   36.699   0.6939  1354.54   48.647  1357.65   60.480  1348.83   81.877   36.785   0.8221   36.613   1.1181 0.1716652 1.387822 
1 1 1    8   21   12 o   20.501   0.6186  420.987   24.187  418.533   29.953  425.587   41.005   20.428   0.7331   20.575   0.9965 -0.1461697 1.237118 
1 1 1    8   21   13 o   44.810   0.9055  2027.65   81.126  1991.71  115.532  2062.60  113.945   44.411   1.3007   45.208   1.2602 -0.7968712 1.811072 
1 1 1    8   21   14 o   16.117   0.6369  260.832   19.392  260.353   23.791  261.778   33.473   16.108   0.7385   16.126   1.0379 -0.1764488E-01 1.273760 
1 1 1    8   21   15 o   10.494   0.8467  110.652   17.770  110.652   17.770   0.0000   0.0000   10.494   0.8467  ?   ?       ?      ? 
1 1 1    8   21   16 o   13.530   0.7840  183.805   21.215  183.805   21.215   0.0000   0.0000   13.530   0.7840  ?   ?       ?      ? 
1 1 1    8   21   17 o   39.733   0.6918  1583.70   54.972  1583.70   54.972   0.0000   0.0000   39.733   0.6918  ?   ?       ?      ? 
1 1 1    8   21   18 o   10.880   0.7144  118.817   15.545  118.817   15.545   0.0000   0.0000   10.880   0.7144  ?   ?       ?      ? 
1 1 1    8   21   19 f   23.733   0.6029  564.960   28.618  564.960   28.618   0.0000   0.0000   23.733   0.6029  ?   ?       ?      ? 
1 1 1    8   21   20 o   3.3549   1.3742   4.0580   14.695   4.0580   14.695   0.0000   0.0000   3.3549   1.3742  ?   ?       ?      ? 
1 1 1    8   21   21 o   17.693   0.7438  314.411   26.319  314.411   26.319   0.0000   0.0000   17.693   0.7438  ?   ?       ?      ? 
1 1 1    8   21   22 o   28.070   0.6457  778.280   34.301  746.627   41.790  843.640   60.050   27.247   0.7669   28.894   1.0391 -1.647484 1.291485 
1 1 1    8   21   23 o   28.211   1.1115  805.885   62.712   0.0000   0.0000  805.885   62.712  ?   ?    28.211   1.1115      ?      ? 
1 1 1    8   21   24 o   7.8022   1.5322   64.432   23.055   64.432   23.055   0.0000   0.0000   7.8022   1.5322  ?   ?       ?      ? 
1 1 1    8   21   25 o   19.012   1.0407  365.774   39.571  365.774   39.571   0.0000   0.0000   19.012   1.0407  ?   ?       ?      ? 
1 1 1    8   21   26 o   15.896   1.0749  256.021   34.174  256.021   34.174   0.0000   0.0000   15.896   1.0749  ?   ?       ?      ? 
1 1 1    8   21   27 o   18.112   0.7786  329.487   27.990  278.138   37.754  392.158   41.709   16.551   1.1405   19.673   1.0601 -3.122065 1.557104 
1 1 1    8   21   28 o   20.620   0.7659  428.750   31.461  381.483   42.697  484.897   46.535   19.380   1.1016   21.860   1.0644 -2.480701 1.531798 
1 1 1    8   21   29 o   13.841   0.8051  194.733   22.268  183.596   31.014  206.584   31.993   13.430   1.1547   14.253   1.1223 -0.8229189 1.610238 
1 1 1    8   21   30 o   25.347   0.7580  652.890   38.353  599.071   53.320  710.591   55.210   24.255   1.0992   26.439   1.0441 -2.184525 1.516004 
1 1 1    8   21   31 o   10.412   0.9339  111.521   19.422  113.361   26.944  109.531   28.022   10.509   1.2819   10.314   1.3585 0.1953716 1.867826 
1 1 1    8   21   32 o   13.215   0.8271  178.969   21.806  180.418   29.878  177.319   31.897   13.284   1.1246   13.146   1.2132 0.1381903 1.654291 
1 1 1    8   21   33 o   4.6403   1.1305   9.9689   16.216 -25.3091   23.438   42.363   22.459   3.0568   1.4464   6.2237   1.7378 -3.166984 2.260953 
1 1 1    8   21   34 o   28.772   0.7916  852.414   45.541  848.428   63.726  856.575   65.106   28.710   1.1098   28.833   1.1290 -0.1232052 1.583151 
1 1 1    8   21   35 o   9.2890   1.0979   93.403   19.710  108.876   27.942   78.081   27.806   10.186   1.3716   8.3919   1.7146 1.794256 2.195716 
1 1 1    8   21   36 o   5.2682   1.1968   26.008   13.889   44.665   24.406   17.071   16.891   6.2770   1.8310   4.2594   1.5418 2.017535 2.393635 
1 1 1    8   21   37 o   9.0224   0.8111   89.227   13.514   61.587   19.735  113.635   18.545   7.5209   1.3622   10.524   0.8811 -3.003010 1.622275 
1 1 1    8   21   38 o   4.3914   1.0856   19.640   11.757   18.452   16.954   20.740   16.318   4.3209   1.5471   4.4620   1.5234 -0.1410847 2.171217 
1 1 1    8   21   39 o   3.6012   1.0062   7.5006   11.057   17.009   16.449  -0.3365   14.933   4.1686   1.5196   3.0339   1.3193 1.134713 2.012341 
1 1 1    8   21   40 o   11.769   0.6388  144.845   15.014  155.023   21.405  134.986   21.066   12.191   0.8779   11.348   0.9282 0.8426762 1.277615 
1 1 1    8   21   41 o   3.2930   0.9716   4.9952   10.794   0.0348   16.035   9.1051   14.596   3.1048   1.3582   3.4812   1.3898 -0.3763974 1.943234 
1 1 1    8   21   42 o   4.1483   0.9858   16.253   11.144   33.231   15.830  -0.4249   15.690   5.2759   1.4537   3.0207   1.3318 2.255190 1.971538 
1 1 1    8   21   43 o   4.6760   1.1342   27.269   13.597   34.853   16.766   12.695   23.242   5.3223   1.5069   4.0297   1.6957 1.292688 2.268482 
1 1 1    8   22    0 o   43.117   0.7349  1840.35   59.894  1787.71   73.055  1948.26  104.603   42.219   0.8652   44.016   1.1882 -1.797333 1.469852 
1 1 1    8   22    1 o   16.475   0.4504  270.480   14.801  291.053   21.959  253.352   20.036   17.046   0.6441   15.904   0.6299 1.141749 0.9008889 
1 1 1    8   22    2 o   44.416   0.6124  1977.07   54.377  2031.71   78.404  1926.43   75.481   45.006   0.8710   43.826   0.8611 1.180088 1.224867 
1 1 1    8   22    3 o   5.7515   0.7069   33.662   7.7575   34.327   12.405   33.235   9.9411   5.7468   1.1196   5.7562   0.8635 -0.9367466E-02 1.413894 
1 1 1    8   22    4 o   13.079   0.4797  169.885   12.474  185.043   18.932  158.254   16.583   13.589   0.6966   12.568   0.6597 1.020806 0.9594083 
1 1 1    8   22    5 o   33.118   0.5331  1098.23   35.267  1124.84   51.366  1074.50   48.507   33.496   0.7668   32.741   0.7408 0.7552986 1.066145 
1 1 1    8   22    6 o   8.5375   0.5836   73.497   9.7561   71.172   15.330   75.079   12.648   8.4206   0.9103   8.6544   0.7307 -0.2337723 1.167290 
1 1 1    8   22    7 o   31.887   0.5340  1017.67   34.020  1060.74   49.525  979.197   46.814   32.524   0.7613   31.251   0.7490 1.273708 1.068015 
1 1 1    8   22    8 o   15.553   0.4481  242.957   13.808  246.679   18.397  238.154   20.898   15.692   0.5862   15.414   0.6779 0.2780380 0.8961554 
1 1 1    8   22    9 o   45.864   0.7060  2064.26   57.666  2006.35   67.184  2226.32  112.391   44.724   0.7511   47.003   1.1956 -2.278698 1.411918 
1 1 1    8   22   10 o   6.6377   0.8917   45.352   11.393   45.684   14.822   44.873   17.809   6.7357   1.1002   6.5397   1.4036 0.1960225 1.783448 
1 1 1    8   22   11 o   21.134   0.7253  448.070   30.659  448.070   30.659   0.0000   0.0000   21.134   0.7253  ?   ?       ?      ? 
1 1 1    8   22   12 o   28.151   0.7551  795.360   42.515  795.360   42.515   0.0000   0.0000   28.151   0.7551  ?   ?       ?      ? 
1 1 1    8   22   13 o   55.492   1.0242  3101.05  113.674  3101.05  113.674   0.0000   0.0000   55.492   1.0242  ?   ?       ?      ? 
1 1 1    8   22   14 o   24.958   0.7261  625.083   36.246  625.083   36.246   0.0000   0.0000   24.958   0.7261  ?   ?       ?      ? 
1 1 1    8   22   15 o   31.626   0.7762  1004.21   49.096  1004.21   49.096   0.0000   0.0000   31.626   0.7762  ?   ?       ?      ? 
1 1 1    8   22   16 o   9.4031   0.7393   88.771   13.904   88.771   13.904   0.0000   0.0000   9.4031   0.7393  ?   ?       ?      ? 
1 1 1    8   22   17 o   23.288   0.5958  543.884   27.750  543.884   27.750   0.0000   0.0000   23.288   0.5958  ?   ?       ?      ? 
1 1 1    8   22   18 o   8.5126   0.7950   70.103   11.804   67.049   13.551   79.712   24.034   8.1649   0.8298   8.8603   1.3563 -0.6954365 1.590021 
1 1 1    8   22   19 o   10.131   0.7344  102.434   12.823  101.408   14.740  105.625   25.998   10.049   0.7334   10.214   1.2727 -0.1642895 1.468898 
1 1 1    8   22   20 o   6.4771   0.9756   36.838   10.974   28.890   12.542   62.801   22.668   5.2372   1.2200   7.7170   1.5228 -2.479754 1.951251 
1 1 1    8   22   21 o   29.138   0.6617  856.240   36.313  855.730   44.439  857.267   62.997   29.168   0.7618   29.108   1.0821 0.5995941E-01 1.323385 
1 1 1    8   22   22 o   23.575   0.6392  555.912   28.572  546.323   35.062  574.868   49.295   23.305   0.7522   23.844   1.0337 -0.5392017 1.278427 
1 1 1    8   22   23 o   23.749   0.6175  546.524   28.053  498.076   34.317  644.115   48.705   22.246   0.7713   25.252   0.9644 -3.006128 1.234903 
1 1 1    8   22   24 o   23.158   0.6047  538.477   28.008  538.477   28.008   0.0000   0.0000   23.158   0.6047  ?   ?       ?      ? 
1 1 1    8   22   25 o   4.0593   1.3416   16.091   12.665   16.091   12.665   0.0000   0.0000   4.0593   1.3416  ?   ?       ?      ? 
1 1 1    8   22   26 o   3.6331   1.3317   10.941   12.658   10.941   12.658   0.0000   0.0000   3.6331   1.3317  ?   ?       ?      ? 
1 1 1    8   22   27 o   14.813   0.6422  220.605   19.027  220.605   19.027   0.0000   0.0000   14.813   0.6422  ?   ?       ?      ? 
1 1 1    8   22   28 o   24.468   0.6192  588.484   25.966  573.576   29.668  637.289   53.681   23.887   0.6210   25.050   1.0715 -1.162781 1.238454 
1 1 1    8   22   29 o   43.364   0.7305  1883.06   54.629  1855.90   62.785  1967.67  110.833   42.904   0.7317   43.824   1.2645 -0.9196281 1.460958 
1 1 1    8   22   30 o   5.1186   1.1806   22.381   15.652   44.830   22.434   1.0911   21.847   6.4303   1.7135   3.8070   1.6247 2.623346 2.361257 
1 1 1    8   22   31 o   7.7865   1.1293   65.863   17.245   82.045   23.967   48.493   24.832   8.9153   1.3441   6.6577   1.8150 2.257606 2.258562 
1 1 1    8   22   32 o   5.6963   1.2364   33.891   15.931   22.072   22.152   46.551   22.928   4.8818   1.7659   6.5109   1.7309 -1.629103 2.472738 
1 1 1    8   22   33 o   9.0439   1.0271   85.887   18.576   85.019   26.070   86.783   26.476   8.9986   1.4486   9.0891   1.4564 -0.9051800E-01 2.054170 
1 1 1    8   22   34 f   9.7952   1.4088  100.924   27.600   0.0000   0.0000  100.924   27.600  ?   ?    9.7952   1.4088      ?      ? 
1 1 1    8   22   35 o   16.206   1.1406  273.047   36.967   0.0000   0.0000  273.047   36.967  ?   ?    16.206   1.1406      ?      ? 
1 1 1    8   22   36 o   12.186   0.8715  152.251   21.241   0.0000   0.0000  152.251   21.241  ?   ?    12.186   0.8715      ?      ? 
1 1 1    8   22   37 o   4.4491   1.5086   20.660   16.002   0.0000   0.0000   20.660   16.002  ?   ?    4.4491   1.5086      ?      ? 
1 1 1    8   22   38 o   15.838   0.7856  257.600   24.884   0.0000   0.0000  257.600   24.884  ?   ?    15.838   0.7856      ?      ? 
1 1 1    8   22   39 o   7.9109   1.1100   66.810   17.562   0.0000   0.0000   66.810   17.562  ?   ?    7.9109   1.1100      ?      ? 
1 1 1    8   22   40 o   7.8465   1.1227   66.205   17.619   0.0000   0.0000   66.205   17.619  ?   ?    7.8465   1.1227      ?      ? 
1 1 1    8   22   41 o   9.3911   0.7218   94.644   13.478  107.667   19.353   82.379   18.781   10.054   0.9624   8.7281   1.0759 1.325968 1.443557 
1 1 1    8   22   42 o   10.102   0.6687  109.448   13.493  104.695   19.233  114.054   18.935   9.8647   0.9749   10.339   0.9157 -0.4744511 1.337469 
1 1 1    8   22   43 o   4.4029   1.0403   22.233   13.500   39.466   16.719 -10.0463   22.882   5.6434   1.4676   3.1624   1.4748 2.480993 2.080555 
1 1 1    8   23    0 o   36.318   0.6462  1330.69   45.288  1349.27   57.217  1299.53   74.104   36.678   0.7800   35.957   1.0305 0.7217789 1.292369 
1 1 1    8   23    1 f   30.583   0.6013  949.042   35.520  981.316   45.187  896.848   57.464   31.286   0.7222   29.880   0.9616 1.406252 1.202572 
1 1 1    8   23    2 o   40.909   0.5793  1678.07   47.361  1707.11   68.543  1651.55   65.517   41.246   0.8309   40.573   0.8074 0.6729012 1.158582 
1 1 1    8   23    3 o   13.641   0.4837  187.147   13.123  179.950   19.402  193.215   17.816   13.396   0.7242   13.885   0.6415 -0.4889889 0.9674473 
1 1 1    8   23    4 o   14.949   0.4785  223.773   14.263  226.897   21.063  221.127   19.384   15.044   0.7001   14.854   0.6525 0.1899815 0.9570059 
1 1 1    8   23    5 o   65.451   0.7304  4304.58   94.081  4284.19  122.470  4333.93  146.952   65.296   0.9378   65.606   1.1200 -0.3106079 1.460743 
1 1 1    8   23    6 o   9.1713   0.7069   84.353   12.966   84.353   12.966   0.0000   0.0000   9.1713   0.7069  ?   ?       ?      ? 
1 1 1    8   23    7 o   44.940   0.7344  2026.02   66.009  2026.02   66.009   0.0000   0.0000   44.940   0.7344  ?   ?       ?      ? 
1 1 1    8   23    8 o   12.479   0.6209  156.087   15.497  156.087   15.497   0.0000   0.0000   12.479   0.6209  ?   ?       ?      ? 
1 1 1    8   23    9 o   17.956   0.5877  323.122   21.105  323.122   21.105   0.0000   0.0000   17.956   0.5877  ?   ?       ?      ? 
1 1 1    8   23   10 o   20.593   0.7221  425.566   29.742  425.566   29.742   0.0000   0.0000   20.593   0.7221  ?   ?       ?      ? 
1 1 1    8   23   11 o   28.077   0.7524  791.295   42.250  791.295   42.250   0.0000   0.0000   28.077   0.7524  ?   ?       ?      ? 
1 1 1    8   23   12 o   26.158   0.7454  686.723   38.998  686.723   38.998   0.0000   0.0000   26.158   0.7454  ?   ?       ?      ? 
1 1 1    8   23   13 o   28.985   0.6218  826.174   34.649  781.557   42.887  910.029   58.795   27.900   0.7686   30.069   0.9777 -2.168776 1.243599 
1 1 1    8   23   14 o   18.818   0.5977  346.512   21.596  324.144   26.634  389.448   36.900   17.967   0.7412   19.670   0.9380 -1.702690 1.195487 
1 1 1    8   23   15 o   18.823   0.6148  352.005   22.056  342.105   27.154  371.202   37.811   18.455   0.7357   19.190   0.9852 -0.7351437 1.229547 
1 1 1    8   23   16 o   18.893   0.5792  354.300   19.308  349.179   22.442  368.889   37.880   18.658   0.6014   19.128   0.9901 -0.4701004 1.158475 
1 1 1    8   23   17 o   39.089   0.6945  1555.92   46.886  1572.77   54.239  1506.10   93.260   39.586   0.6851   38.591   1.2083 0.9952698 1.389004 
1 1 1    8   23   18 o   10.185   0.7762  112.436   13.114  119.581   15.134   90.908   26.269   10.913   0.6934   9.4564   1.3890 1.456385 1.552430 
1 1 1    8   23   19 o   9.0536   0.7179   69.655   11.757   53.830   13.543  118.079   23.689   7.3056   0.9269   10.802   1.0966 -3.496083 1.435803 
1 1 1    8   23   20 o   13.842   0.6320  184.122   15.286  175.278   17.546  211.967   31.134   13.209   0.6642   14.474   1.0755 -1.264144 1.264079 
1 1 1    8   23   21 o   26.033   0.6308  657.211   31.159  605.676   37.811  766.274   55.005   24.532   0.7706   27.535   0.9988 -3.002180 1.261569 
1 1 1    8   23   22 o   17.700   0.6581  320.763   21.897  330.048   26.961  302.767   37.534   18.112   0.7443   17.288   1.0855 0.8237209 1.316183 
1 1 1    8   23   23 o   21.354   0.6317  454.035   25.594  441.425   31.358  479.196   44.295   20.944   0.7486   21.764   1.0176 -0.8196564 1.263346 
1 1 1    8   23   24 f   17.880   0.7653  321.861   27.368  321.861   27.368   0.0000   0.0000   17.880   0.7653  ?   ?       ?      ? 
1 1 1    8   23   25 o   21.851   0.6049  479.608   26.435  479.608   26.435   0.0000   0.0000   21.851   0.6049  ?   ?       ?      ? 
1 1 1    8   23   26 o   14.887   0.6439  222.851   19.172  222.851   19.172   0.0000   0.0000   14.887   0.6439  ?   ?       ?      ? 
1 1 1    8   23   27 o   30.072   0.6325  909.398   38.040  909.398   38.040   0.0000   0.0000   30.072   0.6325  ?   ?       ?      ? 
1 1 1    8   23   28 f   19.399   0.6383  377.226   20.978  373.835   23.939  388.447   43.552   19.277   0.6209   19.521   1.1155 -0.2440510 1.276655 
1 1 1    8   23   29 f   17.021   0.6745  292.909   18.996  292.004   21.500  296.126   40.559   17.032   0.6312   17.010   1.1922 0.2200699E-01 1.348940 
1 1 1    8   23   30 o   10.130   0.7227   94.897   13.411   82.304   15.655  129.611   25.993   9.0109   0.8687   11.250   1.1552 -2.238928 1.445399 
1 1 1    8   23   31 f   19.527   0.6509  381.490   24.094  368.148   29.453  408.474   41.888   19.069   0.7723   19.984   1.0480 -0.9146309 1.301844 
1 1 1    8   23   32 o   16.042   0.8165  267.464   25.990  237.901   37.561  294.620   35.999   15.147   1.2399   16.937   1.0628 -1.789312 1.633018 
1 1 1    8   23   33 o   7.0021   1.7181   54.739   23.880   0.0000   0.0000   54.739   23.880  ?   ?    7.0021   1.7181      ?      ? 
1 1 1    8   23   34 o   10.120   0.9790  108.546   19.726  121.076   28.116   96.399   27.682   10.725   1.3107   9.5154   1.4546 1.210020 1.958030 
1 1 1    8   23   35 o   11.751   0.8039  146.476   17.287  137.396   30.915  150.607   20.852   11.378   1.3585   12.124   0.8599 -0.7460947 1.607794 
1 1 1    8   23   36 o   9.6037   0.7157   95.716   13.637  111.929   19.698   80.792   18.899   10.407   0.9464   8.8006   1.0737 1.606071 1.431308 
1 1 1    8   23   37 o   5.1004   1.0686   28.837   11.769   35.495   17.344   23.155   16.023   5.5879   1.5142   4.6130   1.5083 0.9749570 2.137219 
1 1 1    8   23   38 o   3.2596   1.3611   4.7304   14.800   0.0000   0.0000   4.7304   14.800  ?   ?    3.2596   1.3611      ?      ? 
1 1 1    8   23   39 o   8.5554   1.0445   77.917   17.873   0.0000   0.0000   77.917   17.873  ?   ?    8.5554   1.0445      ?      ? 
1 1 1    8   23   40 f   3.3283   1.3780   6.5048   14.984   0.0000   0.0000   6.5048   14.984  ?   ?    3.3283   1.3780      ?      ? 
1 1 1    8   23   41 o   3.9560   1.4489   16.818   14.981   0.0000   0.0000   16.818   14.981  ?   ?    3.9560   1.4489      ?      ? 
1 1 1    8   23   42 f   6.6040   1.2725   51.093   16.198   0.0000   0.0000   51.093   16.198  ?   ?    6.6040   1.2725      ?      ? 
1 1 1    8   24    0 o   23.696   0.5068  554.383   22.105  541.092   26.360  585.880   40.579   23.239   0.5671   24.154   0.8400 -0.9149113 1.013550 
1 1 1    8   24    1 o   33.143   0.6203  1101.00   41.116  1101.00   41.116   0.0000   0.0000   33.143   0.6203  ?   ?       ?      ? 
1 1 1    8   24    2 o   41.206   0.6915  1702.88   56.989  1702.88   56.989   0.0000   0.0000   41.206   0.6915  ?   ?       ?      ? 
1 1 1    8   24    3 f   34.833   0.6409  1216.46   44.651  1216.46   44.651   0.0000   0.0000   34.833   0.6409  ?   ?       ?      ? 
1 1 1    8   24    4 o   42.707   0.7075  1829.73   60.434  1829.73   60.434   0.0000   0.0000   42.707   0.7075  ?   ?       ?      ? 
1 1 1    8   24    5 o   12.600   0.6053  159.134   15.253  159.134   15.253   0.0000   0.0000   12.600   0.6053  ?   ?       ?      ? 
1 1 1    8   24    6 o   38.197   0.6732  1463.43   51.432  1463.43   51.432   0.0000   0.0000   38.197   0.6732  ?   ?       ?      ? 
1 1 1    8   24    7 o   13.261   0.6052  176.297   16.050  176.297   16.050   0.0000   0.0000   13.261   0.6052  ?   ?       ?      ? 
1 1 1    8   24    8 o   28.232   0.6064  798.996   34.238  798.996   34.238   0.0000   0.0000   28.232   0.6064  ?   ?       ?      ? 
1 1 1    8   24    9 o   43.919   0.6990  1930.61   54.480  1918.19   63.663  1964.57  105.298   43.721   0.7281   44.118   1.1934 -0.3964119 1.397934 
1 1 1    8   24   10 o   35.621   0.6742  1270.34   46.260  1253.36   57.902  1300.32   76.918   35.322   0.8196   35.920   1.0707 -0.5980949 1.348374 
1 1 1    8   24   11 o   14.738   0.6030  216.616   17.254  211.319   21.791  225.516   28.247   14.507   0.7511   14.969   0.9435 -0.4616194 1.205966 
1 1 1    8   24   12 o   48.220   0.8076  2358.98   74.045  2381.34   91.759  2317.25  125.368   48.628   0.9435   47.813   1.3110 0.8145866 1.615219 
1 1 1    8   24   13 o   12.730   0.6113  161.739   15.207  157.062   19.400  169.193   24.490   12.501   0.7760   12.959   0.9449 -0.4580126 1.222698 
1 1 1    8   24   14 o   15.400   0.6045  231.011   17.977  211.560   22.284  267.266   30.423   14.510   0.7679   16.290   0.9338 -1.780212 1.208947 
1 1 1    8   24   15 o   11.057   0.6902  123.173   14.537  123.203   18.006  123.118   24.634   11.071   0.8132   11.043   1.1154 0.2865410E-01 1.380347 
1 1 1    8   24   16 o   22.988   0.5560  501.024   22.802  467.795   26.386  599.024   45.314   21.593   0.6110   24.383   0.9292 -2.789673 1.112083 
1 1 1    8   24   17 o   18.613   0.5802  342.487   18.953  335.866   21.941  361.949   37.618   18.294   0.5997   18.932   0.9935 -0.6380787 1.160475 
1 1 1    8   24   18 o   19.796   0.5771  385.381   20.121  375.609   23.308  413.968   39.865   19.345   0.6024   20.246   0.9845 -0.9015007 1.154185 
1 1 1    8   24   19 o   16.786   0.5966  277.139   17.533  270.193   20.247  297.969   35.061   16.404   0.6171   17.167   1.0212 -0.7624817 1.193168 
1 1 1    8   24   20 o   10.844   0.6906  113.517   13.145  108.151   15.130  130.036   26.547   10.369   0.7295   11.318   1.1727 -0.9489870 1.381128 
1 1 1    8   24   21 o   2.8970   0.9392 -10.7171   11.878  -8.4010   14.778 -14.9445   19.966   2.7399   1.2434   3.0540   1.4080 -0.3141005 1.878413 
1 1 1    8   24   22 o   12.490   0.7031  148.458   16.854  126.975   20.600  191.953   29.312   11.214   0.9185   13.765   1.0647 -2.551203 1.406142 
1 1 1    8   24   23 o   7.8024   1.0144   65.276   14.568   69.262   18.070   57.875   24.621   8.2638   1.0933   7.3410   1.7089 0.9227352 2.028743 
1 1 1    8   24   24 o   20.149   0.6551  418.448   24.823  435.460   30.681  386.206   42.237   20.794   0.7377   19.504   1.0827 1.290009 1.310184 
1 1 1    8   24   25 o   4.6392   1.3138   22.605   12.743   22.605   12.743   0.0000   0.0000   4.6392   1.3138  ?   ?       ?      ? 
1 1 1    8   24   26 o   12.713   0.6940  162.764   17.646  162.764   17.646   0.0000   0.0000   12.713   0.6940  ?   ?       ?      ? 
1 1 1    8   24   27 o   11.560   0.7110  134.695   16.437  134.695   16.437   0.0000   0.0000   11.560   0.7110  ?   ?       ?      ? 
1 1 1    8   24   28 o   16.593   0.6184  251.517   17.831  227.060   20.239  336.330   37.689   15.011   0.6741   18.175   1.0369 -3.163888 1.236750 
1 1 1    8   24   29 o   7.6385   1.0239   57.123   12.854   53.510   14.473   70.623   27.972   7.2487   0.9983   8.0283   1.7880 -0.7796106 2.047805 
1 1 1    8   24   30 o   30.373   0.6886  916.002   39.115  872.377   47.069  1013.36   70.316   29.333   0.8023   31.412   1.1193 -2.078751 1.377124 
1 1 1    8   24   31 o   6.4770   0.9868   54.423   14.142   81.372   17.502   3.7252   24.005   8.9166   0.9814   4.0374   1.7124 4.879214 1.973679 
1 1 1    8   24   32 o   3.3025   0.9855 -10.5237   11.998 -26.3130   15.055   16.957   19.861   2.1817   1.0636   4.4233   1.6593 -2.241503 1.970944 
1 1 1    8   24   33 o   8.7999   1.0771   85.632   18.139   68.007   26.305  101.611   25.047   7.7629   1.7376   9.8370   1.2731 -2.074115 2.154107 
1 1 1    8   24   34 o   7.9328   1.1830   69.773   18.610   92.014   27.193   50.178   25.524   9.2647   1.4676   6.6010   1.8559 2.663682 2.366025 
1 1 1    8   24   35 o   9.9974   0.8854  110.121   15.871   94.891   28.529  116.946   19.099   9.3404   1.5272   10.655   0.8963 -1.314128 1.770762 
1 1 1    8   24   36 o   5.3686   1.0437   32.563   11.538   32.987   16.889   32.192   15.801   5.3941   1.5072   5.3432   1.4442 0.5089903E-01 2.087434 
1 1 1    8   24   37 o   11.713   0.6375  143.541   14.835  163.185   21.116  124.398   20.845   12.537   0.8421   10.888   0.9573 1.649240 1.274962 
1 1 1    8   24   38 o   12.910   0.5937  173.600   15.328  170.072   21.628  177.160   21.728   12.774   0.8465   13.046   0.8327 -0.2720118 1.187461 
1 1 1    8   24   39 o   4.8992   1.0401   28.169   11.068   32.224   15.874   24.334   15.439   5.2177   1.4624   4.5806   1.4794 0.6371026 2.080217 
1 1 1    8   24   40 o   3.7594   1.0046   13.232   10.916   3.6951   16.243   21.085   14.740   3.2435   1.3930   4.2752   1.4479 -1.031627 2.009179 
1 1 1    8   24   41 o   5.2920   0.9956   34.897   11.482   19.884   16.671   48.445   15.837   4.1571   1.5276   6.4269   1.2771 -2.269825 1.991125 
1 1 1    8   25    0 o   42.631   0.6947  1823.27   59.228  1823.27   59.228   0.0000   0.0000   42.631   0.6947  ?   ?       ?      ? 
1 1 1    8   25    1 o   29.119   0.5905  849.865   34.388  849.865   34.388   0.0000   0.0000   29.119   0.5905  ?   ?       ?      ? 
1 1 1    8   25    2 o   20.698   0.5550  429.295   22.974  429.295   22.974   0.0000   0.0000   20.698   0.5550  ?   ?       ?      ? 
1 1 1    8   25    3 o   15.376   0.5624  236.922   17.296  236.922   17.296   0.0000   0.0000   15.376   0.5624  ?   ?       ?      ? 
1 1 1    8   25    4 o   17.989   0.4894  314.920   16.521  297.937   19.907  352.510   29.616   17.242   0.5773   18.737   0.7903 -1.494848 0.9787048 
1 1 1    8   25    5 o   9.4593   0.5784   90.184   10.318   90.810   12.666   88.949   17.793   9.5154   0.6655   9.4032   0.9461 0.1121302 1.156741 
1 1 1    8   25    6 o   16.003   0.5122  256.476   15.250  255.556   18.433  258.471   27.147   15.968   0.5772   16.038   0.8464 -0.6978416E-01 1.024441 
1 1 1    8   25    7 o   18.290   0.4938  314.035   17.045  275.380   20.447  402.071   30.857   16.572   0.6169   20.009   0.7711 -3.436899 0.9875135 
1 1 1    8   25    8 o   23.228   0.5287  531.373   22.566  516.037   26.846  568.301   41.658   22.686   0.5917   23.769   0.8763 -1.083149 1.057355 
1 1 1    8   25    9 o   11.921   0.6009  138.888   14.121  114.866   18.314  174.106   22.174   10.686   0.8569   13.157   0.8427 -2.471316 1.201857 
1 1 1    8   25   10 o   28.452   0.6132  804.136   33.936  771.610   42.843  858.909   55.597   27.708   0.7731   29.196   0.9521 -1.487684 1.226486 
1 1 1    8   25   11 o   30.247   0.6296  911.736   36.866  885.776   46.310  956.653   60.915   29.688   0.7799   30.806   0.9887 -1.118374 1.259296 
1 1 1    8   25   12 o   42.826   0.7334  1823.70   60.133  1763.59   74.362  1937.29  102.218   41.867   0.8881   43.784   1.1673 -1.916748 1.466713 
1 1 1    8   25   13 o   14.057   0.6016  200.758   16.434  207.865   21.110  189.827   26.180   14.386   0.7337   13.727   0.9536 0.6588669 1.203184 
1 1 1    8   25   14 o   29.343   0.6245  857.157   35.177  832.286   43.682  903.042   59.333   28.772   0.7591   29.913   0.9917 -1.141413 1.248916 
1 1 1    8   25   15 o   24.085   0.5575  562.483   24.085  537.442   28.085  632.082   46.822   23.140   0.6069   25.031   0.9353 -1.891182 1.114902 
1 1 1    8   25   16 o   17.954   0.5905  326.977   18.510  329.491   21.514  319.810   36.320   18.119   0.5937   17.788   1.0209 0.3306961 1.180949 
1 1 1    8   25   17 o   13.095   0.6451  175.850   14.695  178.931   17.094  167.125   28.766   13.347   0.6404   12.842   1.1200 0.5052567 1.290128 
1 1 1    8   25   18 o   17.880   0.5572  301.018   17.876  277.431   20.719  369.713   35.359   16.621   0.6233   19.139   0.9238 -2.517727 1.114363 
1 1 1    8   25   19 o   17.926   0.5781  313.185   18.385  301.578   21.330  346.727   36.259   17.329   0.6154   18.522   0.9788 -1.192497 1.156220 
1 1 1    8   25   20 f   21.722   0.5756  458.377   22.045  440.431   25.475  511.870   43.982   20.942   0.6082   22.502   0.9773 -1.559748 1.151116 
1 1 1    8   25   21 o   17.043   0.6280  278.152   20.641  240.539   25.414  351.044   35.379   15.448   0.8226   18.638   0.9491 -3.189784 1.255969 
1 1 1    8   25   22 o   30.076   0.6623  899.874   37.751  870.067   46.145  960.192   65.643   29.383   0.7852   30.768   1.0668 -1.384462 1.324598 
1 1 1    8   25   23 o   21.085   0.6291  428.655   25.317  385.461   30.832  518.052   44.356   19.553   0.7884   22.617   0.9806 -3.064255 1.258252 
1 1 1    8   25   24 o   26.845   0.6437  703.515   32.892  651.295   40.085  811.141   57.547   25.411   0.7887   28.279   1.0175 -2.867323 1.287403 
1 1 1    8   25   25 o   21.591   0.6078  468.834   26.245  468.834   26.245   0.0000   0.0000   21.591   0.6078  ?   ?       ?      ? 
1 1 1    8   25   26 o   2.1896   1.0333 -13.0661   11.817 -13.0661   11.817   0.0000   0.0000   2.1896   1.0333  ?   ?       ?      ? 
1 1 1    8   25   27 o   17.072   0.6283  293.478   21.452  293.478   21.452   0.0000   0.0000   17.072   0.6283  ?   ?       ?      ? 
1 1 1    8   25   28 o   18.398   0.6183  340.971   22.751  340.971   22.751   0.0000   0.0000   18.398   0.6183  ?   ?       ?      ? 
1 1 1    8   25   29 o   7.5004   1.0785   66.001   13.228   70.840   15.031   49.387   27.853   8.3408   0.9011   6.6601   1.9598 1.680627 2.157041 
1 1 1    8   25   30 o   7.9293   1.1735   65.580   15.626   63.237   17.715   73.793   33.167   7.8284   1.1315   8.0302   2.0562 -0.2017584 2.346966 
1 1 1    8   25   31 o   5.3263   1.4118   25.786   20.043   21.628   25.993   31.884   31.477   4.9691   1.8905   5.6836   2.0974 -0.7144852 2.823613 
1 1 1    8   25   32 o   12.482   0.9255  163.663   23.032  146.865   31.720  182.393   33.496   11.789   1.3454   13.175   1.2712 -1.386770 1.850919 
1 1 1    8   25   33 o   14.961   0.7981  233.486   23.876  228.463   33.649  238.580   33.883   14.794   1.1373   15.128   1.1199 -0.3336639 1.596102 
1 1 1    8   25   34 o   4.7185   1.0288   25.111   12.532  -3.7262   22.506   38.069   15.087   3.5612   1.5813   5.8757   1.3165 -2.314537 2.057570 
1 1 1    8   25   35 o   12.200   0.6202  153.698   15.124  160.409   21.768  147.436   21.029   12.459   0.8736   11.941   0.8805 0.5174913 1.240370 
1 1 1    8   25   36 o   9.7491   0.6920   99.767   13.468  103.608   19.769   96.440   18.399   9.9147   0.9970   9.5835   0.9599 0.3312025 1.383960 
1 1 1    8   25   37 o   6.8492   0.9175   52.432   12.136   75.436   17.864   32.713   16.539   8.4099   1.0621   5.2885   1.4964 3.121386 1.835017 
1 1 1    8   25   38 o   8.9062   0.7294   84.826   12.965   87.987   19.075   82.112   17.676   9.0467   1.0543   8.7657   1.0082 0.2810888 1.458779 
1 1 1    8   25   39 o   3.5656   0.9927   10.513   10.497   15.963   15.468   5.8615   14.291   3.9162   1.4653   3.2149   1.3396 0.7012951 1.985320 
1 1 1    8   25   40 o   5.7359   1.0003   40.138   11.440   36.151   16.224   44.080   16.134   5.4094   1.4639   6.0624   1.3637 -0.6530485 2.000677 
1 1 1    8   26    0 o   27.479   0.5284  747.368   26.520  731.940   31.465  785.210   49.279   27.019   0.5823   27.939   0.8819 -0.9193344 1.056782 
1 1 1    8   26    1 o   16.371   0.5004  273.478   14.963  280.283   17.957  258.025   27.062   16.723   0.5369   16.019   0.8447 0.7039394 1.000873 
1 1 1    8   26    2 o   45.948   0.6902  2094.44   57.146  2053.09   67.198  2202.49  108.622   45.213   0.7431   46.684   1.1634 -1.470493 1.380465 
1 1 1    8   26    3 o   14.506   0.5095  214.288   13.623  219.236   16.455  203.505   24.290   14.788   0.5563   14.224   0.8538 0.5642805 1.019093 
1 1 1    8   26    4 o   16.807   0.4801  268.851   15.318  240.433   18.527  330.260   27.234   15.483   0.5983   18.131   0.7510 -2.647910 0.9602113 
1 1 1    8   26    5 o   15.129   0.4974  226.788   14.179  221.005   17.250  238.835   24.894   14.845   0.5810   15.412   0.8076 -0.5669346 0.9948854 
1 1 1    8   26    6 o   5.0768   0.8166   28.808   8.1284   34.956   10.152   17.826   13.567   5.8940   0.8612   4.2596   1.3877 1.634401 1.633210 
1 1 1    8   26    7 o   6.3211   0.7401   40.226   8.7053   38.587   10.719   43.401   14.920   6.1928   0.8654   6.4494   1.2009 -0.2565269 1.480249 
1 1 1    8   26    8 f   11.743   0.5364  135.471   11.994  129.026   14.689  148.362   20.774   11.340   0.6477   12.146   0.8552 -0.8053207 1.072761 
1 1 1    8   26    9 o   12.548   0.5926  158.671   14.622  160.338   19.076  156.294   22.769   12.634   0.7549   12.461   0.9136 0.1731081 1.185131 
1 1 1    8   26   10 o   26.730   0.6033  715.296   31.396  703.716   39.903  734.116   50.869   26.465   0.7539   26.995   0.9422 -0.5299339 1.206673 
1 1 1    8   26   11 o   11.777   0.6164  137.210   14.338  124.938   18.578  155.284   22.546   11.141   0.8337   12.413   0.9081 -1.272096 1.232805 
1 1 1    8   26   12 o   6.9971   0.8016   48.536   11.047   43.919   14.199   55.617   17.584   6.5888   1.0775   7.4054   1.1872 -0.8165641 1.603267 
1 1 1    8   26   13 o   11.050   0.6391  117.664   13.804   96.465   17.460  153.003   22.543   9.7822   0.8925   12.317   0.9151 -2.535012 1.278257 
1 1 1    8   26   14 o   3.7731   0.8991   10.798   8.9957  -0.8417   12.527   23.192   12.926   2.8393   1.2214   4.7069   1.3198 -1.867526 1.798283 
1 1 1    8   26   15 o   4.6515   0.9609   22.654   9.2464   23.883   11.349   20.226   15.947   4.7588   1.1943   4.5442   1.5056 0.2146063 1.921796 
1 1 1    8   26   16 o   25.324   0.5952  651.428   26.433  657.126   30.804  635.512   51.480   25.584   0.6020   25.065   1.0270 0.5190487 1.190410 
1 1 1    8   26   17 o   31.880   0.6184  1010.55   34.633  995.021   40.159  1055.63   68.416   31.472   0.6380   32.289   1.0594 -0.8161030 1.236712 
1 1 1    8   26   18 o   12.181   0.6405  146.642   13.949  142.936   16.303  156.766   26.948   11.924   0.6837   12.437   1.0833 -0.5136099 1.281023 
1 1 1    8   26   19 o   36.304   0.6505  1300.95   41.420  1269.50   47.890  1394.34   82.514   35.536   0.6738   37.073   1.1129 -1.537338 1.300964 
1 1 1    8   26   20 o   8.1441   0.7756   57.078   11.456   44.567   13.220   94.810   22.958   6.6353   0.9962   9.6530   1.1892 -3.017719 1.551296 
1 1 1    8   26   21 o   19.943   0.5781  385.433   20.396  368.505   23.592  435.515   40.579   19.149   0.6160   20.738   0.9784 -1.589725 1.156146 
1 1 1    8   26   22 o   16.831   0.6538  280.412   21.060  266.390   25.943  307.508   36.062   16.252   0.7982   17.410   1.0357 -1.158457 1.307547 
1 1 1    8   26   23 o   12.893   0.7557  173.877   18.045  182.959   22.085  155.637   31.298   13.459   0.8205   12.328   1.2694 1.130849 1.511471 
1 1 1    8   26   24 o   18.048   0.6499  316.062   22.339  287.374   27.178  375.806   39.221   16.866   0.8057   19.229   1.0198 -2.362837 1.299708 
1 1 1    8   26   25 o   15.788   0.8093  252.012   25.554  252.012   25.554   0.0000   0.0000   15.788   0.8093  ?   ?       ?      ? 
1 1 1    8   26   26 o   7.0467   0.9834   50.528   13.859   50.528   13.859   0.0000   0.0000   7.0467   0.9834  ?   ?       ?      ? 
1 1 1    8   26   27 o   11.695   0.7066  138.167   16.526  138.167   16.526   0.0000   0.0000   11.695   0.7066  ?   ?       ?      ? 
1 1 1    8   26   28 o   24.848   0.6122  622.890   30.426  622.890   30.426   0.0000   0.0000   24.848   0.6122  ?   ?       ?      ? 
1 1 1    8   26   29 o   6.1041   0.9928   49.192   12.019   61.661   13.939   13.050   23.732   7.7730   0.8966   4.4352   1.7716 3.337891 1.985572 
1 1 1    8   26   30 f   7.7038   1.0071   56.287   14.264   44.226   16.851   86.779   26.793   6.3734   1.3632   9.0343   1.4828 -2.660903 2.014270 
1 1 1    8   26   31 o   12.509   0.8223  147.896   18.032  133.117   20.572  196.902   37.461   11.390   0.9030   13.627   1.3745 -2.237089 1.644571 
1 1 1    8   26   32 o   18.176   0.8177  343.176   29.453  327.694   38.766  364.314   45.299   17.738   1.0928   18.614   1.2168 -0.8760509 1.635450 
1 1 1    8   26   33 o   3.1342   1.0510 -21.3905   16.284 -21.2451   19.731 -21.7009   28.836   2.7669   1.3144   3.5014   1.6403 -0.7345581 2.101924 
1 1 1    8   26   34 o   5.1955   1.1309   25.702   13.085   49.059   22.324   13.477   16.150   6.4754   1.7015   3.9156   1.4900 2.559779 2.261728 
1 1 1    8   26   35 o   9.5211   0.7070   95.377   13.361  111.851   19.447   80.650   18.387   10.326   0.9417   8.7164   1.0547 1.609389 1.413936 
1 1 1    8   26   36 o   4.0603   0.9900   16.622   10.740   3.2481   16.295   26.896   14.281   3.2842   1.4024   4.8363   1.3977 -1.552174 1.979951 
1 1 1    8   26   37 o   6.7910   0.9183   54.344   11.940   35.894   17.489   70.451   16.341   5.4651   1.5362   8.1170   1.0066 -2.651913 1.836593 
1 1 1    8   26   38 o   8.6191   0.7333   81.162   12.451   66.737   17.716   95.240   17.502   7.7881   1.1374   9.4501   0.9260 -1.661984 1.466665 
1 1 1    8   26   39 o   8.4816   0.7391   79.488   12.396   67.476   17.625   91.244   17.437   7.7766   1.1332   9.1865   0.9490 -1.409901 1.478106 
1 1 1    8   27    0 f   30.512   0.5491  915.325   30.518  888.146   36.068  983.829   57.261   29.759   0.6060   31.264   0.9158 -1.504786 1.098111 
1 1 1    8   27    1 o   9.9544   0.5449   98.047   9.9500   95.858   11.839  103.312   18.361   9.7768   0.6055   10.132   0.9061 -0.3551865 1.089751 
1 1 1    8   27    2 o   9.3258   0.5582   85.843   9.7165   83.209   11.705   91.680   17.425   9.1074   0.6426   9.5443   0.9129 -0.4368839 1.116375 
1 1 1    8   27    3 o   15.253   0.4946  231.789   14.078  228.741   17.024  238.384   25.039   15.106   0.5635   15.400   0.8129 -0.2946720 0.9891391 
1 1 1    8   27    4 o   17.211   0.4873  290.710   15.758  278.808   19.058  316.441   28.021   16.676   0.5714   17.745   0.7895 -1.069056 0.9746168 
1 1 1    8   27    5 o   11.304   0.5232  126.360   11.244  122.130   13.785  134.769   19.434   11.033   0.6247   11.575   0.8395 -0.5419416 1.046393 
1 1 1    8   27    6 f   22.881   0.5193  526.020   21.981  526.025   26.469  526.010   39.454   22.901   0.5779   22.860   0.8630 0.4172325E-01 1.038591 
1 1 1    8   27    7 o   6.0023   0.7746   38.247   8.6049   40.991   10.764   33.389   14.323   6.3809   0.8435   5.6236   1.2996 0.7572556 1.549273 
1 1 1    8   27    8 o   6.2829   0.7261   38.485   8.7146   32.419   10.886   49.310   14.542   5.5814   1.0125   6.9844   1.0410 -1.402977 1.452177 
1 1 1    8   27    9 o   10.649   0.6257  114.607   13.183  116.487   17.494  112.137   20.055   10.757   0.8131   10.541   0.9512 0.2156448 1.251402 
1 1 1    8   27   10 o   24.769   0.5882  614.018   28.487  600.154   36.434  635.824   45.693   24.429   0.7457   25.109   0.9099 -0.6808014 1.176423 
1 1 1    8   27   11 o   19.709   0.5753  390.067   22.170  386.050   28.431  396.298   35.411   19.594   0.7255   19.825   0.8931 -0.2303848 1.150641 
1 1 1    8   27   12 o   19.972   0.5805  402.599   22.429  405.062   28.384  398.504   36.595   20.072   0.7071   19.872   0.9208 0.2001705 1.160925 
1 1 1    8   27   13 o   6.9236   0.8136   47.738   10.851   38.679   14.016   61.292   17.143   6.0699   1.1971   7.7773   1.1021 -1.707383 1.627165 
1 1 1    8   27   14 o   16.173   0.5882  258.007   18.519  240.922   23.308  287.255   30.497   15.473   0.7532   16.872   0.9038 -1.399286 1.176463 
1 1 1    8   27   15 o   41.058   0.6893  1704.07   49.817  1704.38   58.057  1703.19   97.013   41.169   0.7051   40.946   1.1846 0.2223053 1.378597 
1 1 1    8   27   16 o   6.6275   0.8613   47.698   10.249   51.547   12.480   39.722   17.962   7.1483   0.8729   6.1067   1.4851 1.041645 1.722599 
1 1 1    8   27   17 o   14.370   0.5772  197.656   15.116  184.074   17.735  233.732   28.904   13.533   0.6552   15.207   0.9503 -1.674330 1.154317 
1 1 1    8   27   18 o   26.958   0.5914  721.783   28.119  709.373   32.663  757.312   55.267   26.571   0.6146   27.345   1.0105 -0.7738266 1.182773 
1 1 1    8   27   19 o   10.391   0.6891  105.874   12.771  101.904   14.865  117.058   24.953   10.059   0.7389   10.724   1.1634 -0.6652775 1.378243 
1 1 1    8   27   20 o   25.401   0.5999  648.467   26.620  645.319   30.854  657.633   52.650   25.340   0.6088   25.462   1.0339 -0.1216946 1.199832 
1 1 1    8   27   21 o   9.4752   0.7786   94.916   12.689   98.721   14.780   84.248   24.747   9.8953   0.7468   9.0550   1.3665 0.8402824 1.557253 
1 1 1    8   27   22 o   12.158   0.7595  155.270   17.299  165.930   21.499  135.693   29.135   12.811   0.8391   11.506   1.2661 1.305557 1.518921 
1 1 1    8   27   23 o   4.1061   1.1326   11.548   13.037   11.742   16.275   11.201   21.779   3.9329   1.4960   4.2792   1.7010 -0.3462915 2.265260 
1 1 1    8   27   24 o   28.594   0.6536  810.302   35.551  769.152   43.482  893.287   61.747   27.583   0.7882   29.605   1.0429 -2.022120 1.307227 
1 1 1    8   27   25 o   5.0865   1.1706   27.144   13.864   32.757   17.385   17.338   22.980   5.5135   1.5252   4.6596   1.7764 0.8539195 2.341284 
1 1 1    8   27   26 o   14.775   0.6409  220.307   18.938  220.307   18.938   0.0000   0.0000   14.775   0.6409  ?   ?       ?      ? 
1 1 1    8   27   27 o   4.9665   1.3024   26.618   13.096   26.618   13.096   0.0000   0.0000   4.9665   1.3024  ?   ?       ?      ? 
1 1 1    8   27   28 o   16.496   0.6284  274.967   20.734  274.967   20.734   0.0000   0.0000   16.496   0.6284  ?   ?       ?      ? 
1 1 1    8   27   29 o   18.974   0.6532  370.239   23.268  372.065   28.454  366.553   40.427   19.129   0.7437   18.819   1.0741 0.3101234 1.306456 
1 1 1    8   27   30 o   17.272   1.0812  309.708   37.348   0.0000   0.0000  309.708   37.348  ?   ?    17.272   1.0812      ?      ? 
1 1 1    8   27   31 o   11.170   1.0520  132.738   23.310  119.529   30.661  150.827   35.880   10.539   1.4546   11.801   1.5203 -1.261272 2.104043 
1 1 1    8   27   32 o   11.217   1.0020  134.259   22.229  124.571   28.981  148.107   34.646   10.774   1.3449   11.661   1.4856 -0.8866987 2.003917 
1 1 1    8   27   33 o   11.788   0.7544  142.618   17.359  163.794   28.455  130.066   21.908   12.421   1.1455   11.155   0.9820 1.266331 1.508788 
1 1 1    8   27   34 o   7.9672   1.0415   72.805   15.534   69.309   25.547   74.855   19.567   7.6010   1.7206   8.3335   1.1740 -0.7325525 2.082945 
1 1 1    8   27   35 o   12.611   0.6300  166.832   15.860  169.856   21.899  163.497   23.000   12.752   0.8587   12.470   0.9222 0.2817459 1.260092 
1 1 1    8   27   36 o   4.9102   1.0585   28.468   11.427   33.455   16.467   23.836   15.870   5.2892   1.4920   4.5313   1.5020 0.7578583 2.117098 
1 1 1    8   27   37 o   5.4229   1.0131   35.845   11.349   28.205   16.714   42.380   15.459   4.8234   1.5373   6.0225   1.3199 -1.199096 2.026193 
1 1 1    8   27   38 o   8.2427   0.7519   74.797   12.384   79.095   17.887   70.842   17.161   8.4754   1.0552   8.0099   1.0713 0.4655695 1.503718 
1 1 1    8   28    0 o   4.9105   0.8210   25.485   7.2414   26.396   8.3459   22.709   14.565   5.1207   0.8149   4.7003   1.4254 0.4204111 1.641913 
1 1 1    8   28    1 o   20.812   0.5024  432.757   19.118  429.012   22.766  441.716   35.211   20.681   0.5504   20.943   0.8407 -0.2615185 1.004816 
1 1 1    8   28    2 o   8.9293   0.5707   80.196   9.4116   80.097   11.315   80.418   16.953   8.9316   0.6334   8.9271   0.9495 0.4528999E-02 1.141444 
1 1 1    8   28    3 o   27.418   0.5422  761.381   27.080  768.961   32.312  743.497   49.635   27.683   0.5836   27.153   0.9140 0.5298271 1.084437 
1 1 1    8   28    4 o   3.6296   0.8592   12.805   7.2225   14.622   8.8076   9.0737   12.619   3.7660   1.1003   3.4931   1.3200 0.2728863 1.718485 
1 1 1    8   28    5 o   19.840   0.4926  386.198   18.388  369.071   22.253  423.059   32.646   19.178   0.5802   20.502   0.7962 -1.323771 0.9851359 
1 1 1    8   28    6 o   14.888   0.4944  216.533   13.988  203.859   17.059  242.537   24.436   14.251   0.5985   15.524   0.7870 -1.272375 0.9887583 
1 1 1    8   28    7 o   7.3609   0.7088   59.837   9.2213   69.539   11.580   43.026   15.244   8.3177   0.6961   6.4041   1.2350 1.913607 1.417646 
1 1 1    8   28    8 o   5.7779   0.8059   38.250   8.6083   46.924   10.805   23.173   14.244   6.8272   0.7913   4.7287   1.4042 2.098469 1.611770 
1 1 1    8   28    9 o   16.724   0.5615  281.174   18.556  278.852   24.386  284.367   28.598   16.650   0.7323   16.797   0.8513 -0.1466732 1.122920 
1 1 1    8   28   10 f   26.008   0.5918  677.615   30.141  662.349   38.666  701.255   48.118   25.656   0.7535   26.361   0.9127 -0.7045536 1.183561 
1 1 1    8   28   11 o   20.316   0.5746  415.329   22.883  413.465   29.538  418.127   36.189   20.274   0.7285   20.359   0.8888 -0.8480644E-01 1.149174 
1 1 1    8   28   12 o   5.4784   0.9506   31.706   10.256   31.136   13.532   32.475   15.720   5.4247   1.2697   5.5321   1.4151 -0.1074252 1.901239 
1 1 1    8   28   13 o   16.361   0.5879  271.020   18.674  275.017   23.814  264.637   30.093   16.534   0.7201   16.187   0.9295 0.3469810 1.175842 
1 1 1    8   28   14 o   23.055   0.5854  525.612   26.211  495.645   32.912  577.577   43.340   22.192   0.7415   23.918   0.9060 -1.726509 1.170772 
1 1 1    8   28   15 o   18.978   0.5435  351.908   18.888  336.805   22.346  389.693   35.345   18.311   0.6102   19.645   0.8996 -1.333548 1.087028 
1 1 1    8   28   16 o   14.940   0.5878  235.547   15.779  251.042   18.961  200.648   28.456   15.808   0.5997   14.073   1.0110 1.735118 1.175540 
1 1 1    8   28   17 o   6.2374   0.8748   37.854   10.107   30.460   12.314   53.118   17.693   5.3686   1.1791   7.1062   1.2925 -1.737673 1.749545 
1 1 1    8   28   18 o   16.951   0.5702  285.308   17.445  279.422   20.532  300.585   33.081   16.673   0.6157   17.230   0.9600 -0.5566635 1.140500 
1 1 1    8   28   19 o   8.7483   0.7568   77.095   11.977   76.108   14.150   79.587   22.488   8.6813   0.8150   8.8153   1.2755 -0.1340132 1.513670 
1 1 1    8   28   20 f   15.907   0.5836  243.079   16.621  228.644   19.305  284.432   32.674   15.073   0.6404   16.741   0.9759 -1.668294 1.167227 
1 1 1    8   28   21 o   24.773   0.5797  597.743   25.355  573.649   29.319  669.205   50.494   23.878   0.6139   25.668   0.9836 -1.789780 1.159491 
1 1 1    8   28   22 o   28.157   0.6265  812.539   30.479  821.667   35.284  785.697   60.503   28.570   0.6175   27.744   1.0904 0.8260860 1.253100 
1 1 1    8   28   23 o   15.410   0.6688  240.812   19.752  239.178   24.609  243.769   33.113   15.373   0.8004   15.447   1.0718 -0.7423592E-01 1.337680 
1 1 1    8   28   24 o   16.526   0.6622  273.144   20.967  261.194   25.902  295.856   35.709   16.050   0.8069   17.001   1.0502 -0.9510555 1.324387 
1 1 1    8   28   25 o   12.673   0.7204  159.484   17.505  147.697   21.528  182.482   30.071   12.039   0.8941   13.308   1.1299 -1.268754 1.440844 
1 1 1    8   28   26 o   9.5873   1.0056   94.297   19.281   94.297   19.281   0.0000   0.0000   9.5873   1.0056  ?   ?       ?      ? 
1 1 1    8   28   27 o   7.7342   0.8840   61.147   13.674   61.147   13.674   0.0000   0.0000   7.7342   0.8840  ?   ?       ?      ? 
1 1 1    8   28   28 o   18.515   0.6157  346.929   22.801  346.929   22.801   0.0000   0.0000   18.515   0.6157  ?   ?       ?      ? 
1 1 1    8   28   29 o   5.3572   1.4486   31.790   15.894   31.790   15.894   0.0000   0.0000   5.3572   1.4486  ?   ?       ?      ? 
1 1 1    8   28   30 o   10.552   0.9172  119.732   19.081  105.866   28.236  131.389   25.887   9.9191   1.4233   11.185   1.1572 -1.265892 1.834390 
1 1 1    8   28   31 o   3.3547   1.1054 -15.8466   17.454 -13.5245   21.781 -20.0128   29.175   3.1591   1.4614   3.5502   1.6589 -0.3910615 2.210771 
1 1 1    8   28   32 o   4.3288   1.2837   9.7938   17.830   4.6432   21.885   19.963   30.751   3.7862   1.6212   4.8714   1.9908 -1.085197 2.567376 
1 1 1    8   28   33 o   6.5018   1.1328   47.033   14.411   66.425   23.823   35.842   18.097   7.4894   1.6362   5.5143   1.5671 1.975070 2.265598 
1 1 1    8   28   34 o   5.4959   1.0164   35.154   11.816   22.022   16.523   48.899   16.904   4.4427   1.5323   6.5491   1.3358 -2.106411 2.032827 
1 1 1    8   28   35 o   5.5424   1.0550   36.857   12.158   28.672   17.010   45.406   17.384   4.8889   1.5501   6.1958   1.4316 -1.306907 2.110088 
1 1 1    8   28   36 f   3.8019   1.0377   14.143   11.164   12.848   15.273   15.630   16.361   3.6896   1.4371   3.9143   1.4973 -0.2246335 2.075370 
1 1 1    8   28   37 o   7.2984   0.9238   62.364   13.132   66.070   18.180   58.321   18.989   7.6480   1.1885   6.9488   1.4144 0.6992054 1.847508 
1 1 1    8   29    0 f   21.390   0.5049  456.122   19.536  450.927   23.075  469.273   36.711   21.201   0.5442   21.578   0.8507 -0.3772430 1.009827 
1 1 1    8   29    1 o   10.780   0.5282  112.596   10.416  106.710   12.290  127.602   19.624   10.310   0.5960   11.250   0.8722 -0.9395351 1.056372 
1 1 1    8   29    2 o   5.4370   0.8103   34.520   7.8692   39.782   9.3059   21.318   14.742   6.2885   0.7399   4.5854   1.4418 1.703086 1.620552 
1 1 1    8   29    3 o   4.0366   0.8475   17.467   7.3269   20.503   8.8297   10.755   13.130   4.4162   1.0202   3.6570   1.3536 0.7592132 1.694997 
1 1 1    8   29    4 o   19.965   0.4980  396.614   18.497  389.659   22.283  412.022   33.167   19.705   0.5654   20.224   0.8200 -0.5185947 0.9960475 
1 1 1    8   29    5 o   11.393   0.5144  123.927   11.240  108.973   13.744  154.130   19.533   10.414   0.6599   12.372   0.7894 -1.958442 1.028857 
1 1 1    8   29    6 o   17.876   0.5038  323.869   16.789  328.437   20.424  314.350   29.484   18.091   0.5645   17.662   0.8347 0.4290962 1.007633 
1 1 1    8   29    7 o   5.1508   0.8367   26.848   8.2616   22.753   10.427   33.755   13.542   4.6456   1.1325   5.6559   1.2320 -1.010305 1.673416 
1 1 1    8   29    8 o   32.074   0.5787  1032.96   33.874  1027.81   40.324  1045.33   62.442   31.988   0.6303   32.160   0.9708 -0.1728230 1.157459 
1 1 1    8   29    9 o   32.128   0.6321  1042.61   39.591  1046.00   50.691  1037.31   63.398   32.228   0.7864   32.028   0.9897 0.1998177 1.264133 
1 1 1    8   29   10 o   23.150   0.5746  537.071   26.161  524.223   33.849  556.130   41.225   22.823   0.7415   23.478   0.8780 -0.6544437 1.149227 
1 1 1    8   29   11 o   27.771   0.6031  770.125   32.810  741.225   41.990  815.427   52.573   27.130   0.7739   28.413   0.9252 -1.282894 1.206157 
1 1 1    8   29   12 o   21.011   0.5631  440.073   23.170  422.362   29.611  468.037   37.208   20.486   0.7227   21.537   0.8638 -1.050131 1.126294 
1 1 1    8   29   13 o   37.772   0.6891  1439.02   49.962  1426.04   62.333  1462.36   83.556   37.597   0.8290   37.946   1.1010 -0.3490524 1.378158 
1 1 1    8   29   14 o   47.310   0.7322  2242.07   61.534  2209.59   71.835  2331.59  119.254   46.824   0.7671   47.796   1.2475 -0.9722481 1.464482 
1 1 1    8   29   15 o   9.8391   0.6400   96.005   11.775   92.766   14.203  103.126   21.060   9.5964   0.7400   10.082   1.0445 -0.4853411 1.280040 
1 1 1    8   29   16 o   36.436   0.6263  1296.34   40.906  1241.98   47.717  1447.01   79.449   35.128   0.6792   37.745   1.0524 -2.617928 1.252561 
1 1 1    8   29   17 o   3.5206   0.9287   9.8345   8.6539   9.7792   11.190   9.9168   13.650   3.4205   1.2523   3.6208   1.3718 -0.2003248 1.857444 
1 1 1    8   29   18 f   25.797   0.5713  661.914   26.457  649.062   31.043  696.031   50.578   25.402   0.6110   26.191   0.9656 -0.7888470 1.142652 
1 1 1    8   29   19 o   12.650   0.5968  151.020   13.967  135.286   16.486  191.024   26.288   11.583   0.7117   13.718   0.9582 -2.134841 1.193535 
1 1 1    8   29   20 o   30.616   0.6180  941.031   33.204  931.449   38.538  968.638   65.413   30.413   0.6336   30.820   1.0612 -0.4071789 1.235958 
1 1 1    8   29   21 o   4.7762   1.0649   22.250   10.388   20.584   12.110   26.894   20.214   4.4218   1.2897   5.1307   1.6949 -0.7088170 2.129807 
1 1 1    8   29   22 o   6.9662   0.9633   52.967   11.608   54.901   13.576   47.708   22.383   7.3437   0.9244   6.5887   1.6903 0.7549591 1.926558 
1 1 1    8   29   23 o   12.137   0.7246  149.633   16.932  146.176   21.151  155.804   28.254   11.981   0.8827   12.293   1.1492 -0.3115911 1.449102 
1 1 1    8   29   24 o   21.734   0.6386  477.639   26.455  467.565   32.641  496.925   45.162   21.467   0.7602   22.001   1.0263 -0.5340290 1.277246 
1 1 1    8   29   25 o   11.608   0.7605  138.238   16.933  136.283   21.100  141.775   28.382   11.543   0.9140   11.674   1.2157 -0.1305332 1.520911 
1 1 1    8   29   26 o   12.651   0.7135  161.967   17.201  155.127   21.129  175.409   29.620   12.316   0.8578   12.987   1.1404 -0.6704369 1.426996 
1 1 1    8   29   27 o   6.1137   1.1105   39.943   13.078   39.943   13.078   0.0000   0.0000   6.1137   1.1105  ?   ?       ?      ? 
1 1 1    8   29   28 o   8.2334   0.8316   69.466   13.693   69.466   13.693   0.0000   0.0000   8.2334   0.8316  ?   ?       ?      ? 
1 1 1    8   29   29 o   15.405   0.7535  242.656   23.215  242.656   23.215   0.0000   0.0000   15.405   0.7535  ?   ?       ?      ? 
1 1 1    8   29   30 f   10.180   1.0013  115.411   19.367   89.503   27.574  140.636   27.208   8.8579   1.6160   11.502   1.1828 -2.643826 2.002617 
1 1 1    8   29   31 o   8.1658   1.0844   74.560   17.228   91.214   26.478   62.333   22.688   9.0363   1.4651   7.2953   1.5991 1.741035 2.168751 
1 1 1    8   29   32 o   8.2536   0.9649   75.355   15.017   80.077   24.770   72.611   18.883   8.2978   1.5496   8.2093   1.1501 0.8846092E-01 1.929745 
1 1 1    8   29   33 o   9.4186   0.8764   95.973   15.978  103.985   26.454   91.371   20.049   9.6253   1.3742   9.2119   1.0882 0.4134512 1.752883 
1 1 1    8   29   34 o   3.9258   1.0040   12.922   11.394  -2.2236   15.917   28.840   16.317   2.9554   1.3199   4.8962   1.5132 -1.940813 2.007941 
1 1 1    8   29   35 o   6.6895   0.9404   52.323   12.303   35.295   16.975   71.164   17.856   5.3465   1.5171   8.0325   1.1115 -2.685967 1.880706 
1 1 1    8   30    0 o   10.113   0.5783  107.042   10.032  111.185   11.656   95.210   19.700   10.526   0.5537   9.7007   1.0154 0.8253765 1.156557 
1 1 1    8   30    1 o   3.3469   0.8675   5.8410   6.8233   2.3038   7.8007   17.363   14.079   2.4612   1.0039   4.2326   1.4152 -1.771341 1.735070 
1 1 1    8   30    2 o   25.200   0.5308  641.643   24.301  645.199   28.910  633.081   44.861   25.354   0.5701   25.046   0.8956 0.3073654 1.061655 
1 1 1    8   30    3 f   33.282   0.5905  1126.26   35.380  1139.23   41.904  1094.06   66.022   33.678   0.6221   32.886   1.0038 0.7912483 1.180953 
1 1 1    8   30    4 o   23.627   0.5121  551.699   22.441  535.777   26.898  588.156   40.703   23.102   0.5822   24.153   0.8426 -1.051292 1.024174 
1 1 1    8   30    5 o   37.231   0.6206  1397.30   41.839  1395.61   49.588  1401.50   77.945   37.262   0.6654   37.200   1.0477 0.6226730E-01 1.241104 
1 1 1    8   30    6 o   7.5147   0.7086   62.102   9.3584   70.369   11.586   46.587   15.873   8.3651   0.6925   6.6644   1.2364 1.700637 1.417149 
1 1 1    8   30    7 o   14.561   0.5138  216.396   14.038  222.541   17.248  204.339   24.162   14.888   0.5793   14.234   0.8488 0.6544237 1.027605 
1 1 1    8   30    8 o   5.4438   0.8268   31.282   8.4948   31.579   10.701   30.775   13.969   5.5016   1.0097   5.3860   1.3095 0.1156154 1.653576 
1 1 1    8   30    9 o   6.7954   0.7958   48.376   10.196   31.738   14.087   66.688   14.778   5.4675   1.3061   8.1233   0.9096 -2.655816 1.591638 
1 1 1    8   30   10 o   18.437   0.5569  341.789   20.348  336.179   26.910  349.277   31.093   18.270   0.7364   18.604   0.8357 -0.3335781 1.113859 
1 1 1    8   30   11 o   5.2493   0.8461   28.085   9.6197   10.010   13.256   48.190   13.981   3.6035   1.3549   6.8951   1.0139 -3.291540 1.692211 
1 1 1    8   30   12 o   10.033   0.6291  100.472   12.533   91.405   16.557  112.638   19.179   9.5121   0.8703   10.555   0.9086 -1.042378 1.258141 
1 1 1    8   30   13 o   26.262   0.5888  686.016   30.138  652.387   38.124  742.041   49.208   25.441   0.7493   27.083   0.9085 -1.641695 1.177606 
1 1 1    8   30   14 o   30.421   0.5926  932.079   32.474  927.893   38.327  942.730   61.141   30.370   0.6310   30.473   1.0032 -0.1028290 1.185151 
1 1 1    8   30   15 o   3.7476   0.9459   11.105   8.6951   7.4069   10.754   18.086   14.776   3.1901   1.2154   4.3051   1.4497 -1.114994 1.891810 
1 1 1    8   30   16 o   10.548   0.6487  115.632   12.462  120.119   14.994  105.609   22.410   10.919   0.6866   10.178   1.1009 0.7406387 1.297490 
1 1 1    8   30   17 o   9.4319   0.7178   95.800   12.082  103.790   14.548   78.036   21.692   10.144   0.7171   8.7202   1.2438 1.423469 1.435668 
1 1 1    8   30   18 o   14.691   0.5596  218.315   15.186  218.408   18.273  218.106   27.303   14.728   0.6204   14.655   0.9315 0.7305527E-01 1.119185 
1 1 1    8   30   19 o   8.6689   0.7396   76.795   12.627   77.142   16.513   76.306   19.596   8.7084   0.9481   8.6294   1.1354 0.7897091E-01 1.479233 
1 1 1    8   30   20 f   10.634   0.6912  119.717   13.016  125.390   15.431  105.728   24.233   11.140   0.6926   10.128   1.1963 1.012663 1.382338 
1 1 1    8   30   21 o   14.193   0.5945  200.196   15.116  194.630   17.685  215.287   29.121   13.885   0.6369   14.501   1.0041 -0.6163921 1.189024 
1 1 1    8   30   22 o   23.815   0.5840  562.414   24.560  546.578   28.489  608.251   48.467   23.269   0.6122   24.361   0.9948 -1.091541 1.168021 
1 1 1    8   30   23 o   3.1040   0.9477  -0.1966   9.7715  -1.3684   11.546   2.7605   18.342   2.6631   1.1590   3.5449   1.4998 -0.8818655 1.895460 
1 1 1    8   30   24 o   14.861   0.6618  222.355   18.977  210.854   23.629  243.251   31.850   14.374   0.8219   15.348   1.0376 -0.9738035 1.323669 
1 1 1    8   30   25 o   13.722   0.6726  185.710   17.918  162.338   22.314  228.139   30.066   12.583   0.8867   14.861   1.0115 -2.278421 1.345162 
1 1 1    8   30   26 o   11.424   0.7319  129.956   16.265  113.479   20.323  159.305   27.125   10.483   0.9694   12.366   1.0967 -1.882987 1.463727 
1 1 1    8   30   27 o   8.5037   0.7963   74.062   13.543   74.062   13.543   0.0000   0.0000   8.5037   0.7963  ?   ?       ?      ? 
1 1 1    8   30   28 o   5.1279   1.8049   28.532   22.982   28.532   22.982   0.0000   0.0000   5.1279   1.8049  ?   ?       ?      ? 
1 1 1    8   30   29 o   9.6286   1.4463  102.405   27.851  102.405   27.851   0.0000   0.0000   9.6286   1.4463  ?   ?       ?      ? 
1 1 1    8   30   30 o   5.1038   1.2732   29.592   16.372   36.924   23.510   22.688   22.812   5.5330   1.8279   4.6747   1.7728 0.8582478 2.546368 
1 1 1    8   30   31 o   5.0203   1.1647   27.025   12.608   38.353   23.215   22.286   15.015   5.5938   1.8149   4.4468   1.4604 1.147038 2.329494 
1 1 1    8   30   32 o   6.1546   1.1660   44.071   14.099   56.971   24.176   37.423   17.356   6.7246   1.7725   5.5845   1.5153 1.140035 2.331940 
1 1 1    8   30   33 o   6.4110   1.1442   51.900   14.511   46.582   23.697   55.090   18.354   5.9743   1.8195   6.8477   1.3877 -0.8734050 2.288323 
1 1 1    8   30   34 o   9.7163   0.7134  102.333   13.827   94.009   18.820  112.096   20.382   9.2856   1.0134   10.147   1.0043 -0.8614588 1.426766 
1 1 1    8   31    0 o   43.120   0.6740  1866.34   51.533  1849.71   60.172  1912.09   99.814   42.875   0.7017   43.365   1.1509 -0.4900665 1.347930 
1 1 1    8   31    1 o   25.760   0.5366  668.851   24.879  669.354   29.380  667.577   46.771   25.819   0.5690   25.702   0.9099 0.1165390 1.073116 
1 1 1    8   31    2 o   23.431   0.5221  552.521   22.216  552.073   26.381  553.614   41.196   23.448   0.5625   23.413   0.8798 0.3592300E-01 1.044253 
1 1 1    8   31    3 o   11.127   0.5481  126.678   11.065  129.447   13.211  120.168   20.256   11.352   0.5818   10.901   0.9291 0.4514456 1.096249 
1 1 1    8   31    4 o   9.9195   0.5570   97.441   10.343   94.349   12.492  104.183   18.447   9.6869   0.6448   10.152   0.9085 -0.4651527 1.114079 
1 1 1    8   31    5 o   17.168   0.5063  299.456   16.131  304.179   19.558  289.405   28.531   17.404   0.5619   16.933   0.8425 0.4718609 1.012657 
1 1 1    8   31    6 o   13.897   0.5016  189.962   13.228  180.939   16.139  208.430   23.088   13.419   0.6013   14.376   0.8030 -0.9564953 1.003224 
1 1 1    8   31    7 o   7.7914   0.6229   60.612   9.3524   58.717   11.668   64.016   15.641   7.6330   0.7643   7.9498   0.9837 -0.3168015 1.245766 
1 1 1    8   31    8 o   7.0930   0.7736   52.205   10.398   37.191   14.320   68.953   15.124   5.9294   1.2470   8.2567   0.9158 -2.327326 1.547222 
1 1 1    8   31    9 o   20.987   0.5659  451.435   23.242  485.866   30.641  404.780   35.668   21.967   0.6974   20.007   0.8914 1.959972 1.131828 
1 1 1    8   31   10 o   4.4917   0.9447   21.021   9.1175   20.295   12.921   21.740   12.867   4.4270   1.3425   4.5563   1.3296 -0.1292834 1.889493 
1 1 1    8   31   11 o   16.156   0.5469  261.449   17.489  250.448   22.935  276.734   27.033   15.761   0.7276   16.550   0.8167 -0.7890320 1.093787 
1 1 1    8   31   12 o   15.208   0.5612  232.082   16.867  224.352   22.056  242.970   26.177   14.914   0.7394   15.501   0.8444 -0.5864792 1.122369 
1 1 1    8   31   13 o   7.0756   0.7655   50.734   10.780   48.386   14.420   53.710   16.230   6.8954   1.0456   7.2557   1.1184 -0.3603883 1.531058 
1 1 1    8   31   14 o   8.9400   0.6312   78.525   10.844   72.631   13.372   89.849   18.535   8.4780   0.7886   9.4020   0.9857 -0.9240341 1.262343 
1 1 1    8   31   15 o   6.8872   0.7381   46.676   9.8450   42.125   12.238   55.024   16.574   6.4391   0.9503   7.3353   1.1297 -0.8962846 1.476262 
1 1 1    8   31   16 o   4.8862   0.9499   23.770   9.2900   19.060   11.499   32.622   15.765   4.2657   1.2603   5.5066   1.4217 -1.240816 1.899899 
1 1 1    8   31   17 o   9.8652   0.6299   95.554   11.785   88.981   14.319  109.352   20.747   9.3778   0.7634   10.353   1.0020 -0.9746923 1.259713 
1 1 1    8   31   18 o   23.544   0.5551  546.580   23.652  526.779   27.800  598.476   45.006   22.857   0.6081   24.230   0.9287 -1.373247 1.110120 
1 1 1    8   31   19 o   15.837   0.5447  247.822   16.073  236.971   19.287  272.491   29.081   15.321   0.6294   16.352   0.8892 -1.031340 1.089441 
1 1 1    8   31   20 o   14.485   0.5801  217.672   15.349  224.462   18.474  202.539   27.582   14.909   0.6196   14.060   0.9809 0.8489485 1.160142 
1 1 1    8   31   21 o   8.3225   0.7627   71.562   11.453   71.709   13.572   71.201   21.348   8.3935   0.8085   8.2515   1.2936 0.1419373 1.525438 
1 1 1    8   31   22 o   12.180   0.6264  148.557   13.695  144.440   16.048  159.587   26.267   11.937   0.6722   12.424   1.0572 -0.4869614 1.252789 
1 1 1    8   31   23 o   19.683   0.6069  404.317   20.720  412.771   24.112  380.449   40.513   20.201   0.5968   19.164   1.0570 1.037518 1.213846 
1 1 1    8   31   24 o   19.664   0.6195  384.461   23.487  353.098   29.070  443.427   39.860   18.597   0.7816   20.731   0.9614 -2.134409 1.238988 
1 1 1    8   31   25 o   10.333   0.7568  108.712   15.237  100.320   19.192  123.019   25.060   9.8424   0.9750   10.823   1.1577 -0.9807987 1.513554 
1 1 1    8   31   26 o   8.0579   0.9312   69.428   14.195   66.518   17.876   74.394   23.352   7.9507   1.1242   8.1651   1.4847 -0.2144108 1.862302 
1 1 1    8   31   27 o   17.136   0.7716  301.882   26.445  301.882   26.445   0.0000   0.0000   17.136   0.7716  ?   ?       ?      ? 
1 1 1    8   31   28 o   2.7073   1.2956 -22.5818   19.911 -22.5818   19.911   0.0000   0.0000   2.7073   1.2956  ?   ?       ?      ? 
1 1 1    8   31   29 o   6.9719   1.7070   58.745   23.611   58.745   23.611   0.0000   0.0000   6.9719   1.7070  ?   ?       ?      ? 
1 1 1    8   31   30 o   9.0862   1.4276   93.411   25.943   93.411   25.943   0.0000   0.0000   9.0862   1.4276  ?   ?       ?      ? 
1 1 1    8   31   31 o   12.119   0.7511  160.863   16.775  153.738   29.617  164.228   20.355   11.726   1.2628   12.512   0.8134 -0.7860813 1.502115 
1 1 1    8   31   32 o   3.2117   0.9642   3.0915   11.555 -19.7703   21.523   12.348   13.695   2.8447   1.3574   3.5788   1.3697 -0.7340190 1.928319 
1 1 1    8   31   33 o   6.1520   0.9625   45.584   11.536   41.959   16.607   48.964   16.036   5.8545   1.4305   6.4495   1.2883 -0.5949402 1.925080 
1 1 1    8   32    0 o   17.012   0.4919  280.576   15.112  267.224   17.687  316.676   29.082   16.313   0.5421   17.711   0.8210 -1.398169 0.9838335 
1 1 1    8   32    1 o   16.907   0.5171  289.380   15.580  291.034   18.308  285.036   29.664   17.025   0.5377   16.790   0.8834 0.2347240 1.034147 
1 1 1    8   32    2 o   7.8979   0.6345   59.108   9.0164   54.477   10.470   72.402   17.739   7.3540   0.7118   8.4419   1.0506 -1.087853 1.269073 
1 1 1    8   32    3 o   3.3950   0.8678   10.210   7.2669   12.310   8.4757   4.3836   14.119   3.4911   1.0925   3.2989   1.3486 0.1922121 1.735612 
1 1 1    8   32    4 o   12.962   0.5197  167.203   12.481  163.715   14.976  175.139   22.587   12.762   0.5867   13.162   0.8581 -0.3993359 1.039468 
1 1 1    8   32    5 f   13.139   0.5317  178.465   12.841  185.800   15.561  162.810   22.735   13.597   0.5722   12.682   0.8963 0.9148111 1.063411 
1 1 1    8   32    6 o   26.822   0.5425  726.205   26.727  726.543   32.013  725.426   48.553   26.881   0.5955   26.764   0.9071 0.1171131 1.085062 
1 1 1    8   32    7 o   11.812   0.5330  142.285   11.857  145.446   14.597  136.153   20.330   12.025   0.6069   11.599   0.8764 0.4265299 1.066002 
1 1 1    8   32    8 f   20.767   0.5591  437.441   22.899  447.663   30.186  423.585   35.144   21.072   0.7162   20.462   0.8588 0.6106625 1.118249 
1 1 1    8   32    9 o   5.7428   0.8580   34.928   9.7739   23.765   13.798   46.169   13.847   4.7483   1.3743   6.7373   1.0276 -1.988998 1.716034 
1 1 1    8   32   10 o   20.426   0.5589  420.094   22.616  410.956   29.852  432.404   34.648   20.180   0.7397   20.673   0.8380 -0.4932346 1.117737 
1 1 1    8   32   11 o   11.355   0.5819  129.632   13.157  122.094   17.640  139.086   19.754   10.988   0.8027   11.721   0.8427 -0.7330837 1.163759 
1 1 1    8   32   12 o   12.316   0.5697  151.149   13.910  127.242   18.515  182.127   21.076   11.211   0.8257   13.421   0.7852 -2.209608 1.139436 
1 1 1    8   32   13 o   12.700   0.5793  161.712   14.609  150.519   19.313  176.680   22.335   12.197   0.7917   13.203   0.8458 -1.006586 1.158547 
1 1 1    8   32   14 o   7.7094   0.6658   57.482   10.006   46.049   12.607   76.936   16.446   6.7262   0.9372   8.6926   0.9460 -1.966434 1.331595 
1 1 1    8   32   15 o   3.6767   0.9221   12.052   8.3412   10.382   10.683   14.662   13.351   3.4165   1.2276   3.9370   1.3763 -0.5205517 1.844202 
1 1 1    8   32   16 o   13.390   0.5538  179.553   13.943  175.120   16.941  188.863   24.550   13.169   0.6432   13.612   0.9018 -0.4432631 1.107675 
1 1 1    8   32   17 o   22.264   0.5430  492.328   22.134  477.118   26.261  529.634   41.128   21.744   0.6039   22.783   0.9026 -1.039093 1.085949 
1 1 1    8   32   18 o   22.615   0.5571  514.588   22.836  507.626   27.011  532.031   42.755   22.424   0.6023   22.805   0.9374 -0.3805313 1.114223 
1 1 1    8   32   19 o   26.390   0.5767  700.633   27.220  689.654   31.909  729.970   52.161   26.123   0.6107   26.658   0.9784 -0.5344658 1.153343 
1 1 1    8   32   20 o   25.150   0.5891  655.970   26.228  668.096   30.833  624.232   49.883   25.705   0.5998   24.595   1.0141 1.109186 1.178163 
1 1 1    8   32   21 o   6.8299   0.7556   46.981   10.030   42.829   12.559   54.294   16.667   6.4459   0.9742   7.2139   1.1552 -0.7679977 1.511103 
1 1 1    8   32   22 o   17.317   0.5929  313.978   18.080  322.260   21.243  292.212   34.439   17.842   0.5953   16.791   1.0255 1.051342 1.185765 
1 1 1    8   32   23 o   7.4157   0.7650   53.710   10.460   48.417   12.333   67.275   19.745   6.8550   0.8996   7.9763   1.2377 -1.121290 1.530096 
1 1 1    8   32   24 o   16.804   0.6241  302.296   18.077  314.443   21.100  268.780   35.049   17.603   0.5993   16.005   1.0950 1.598263 1.248257 
1 1 1    8   32   25 o   10.921   0.7630  128.293   15.840  135.518   19.953  115.981   26.049   11.442   0.8719   10.400   1.2524 1.042354 1.525974 
1 1 1    8   32   26 o   10.735   0.7484  122.516   15.465  123.341   19.491  121.114   25.407   10.871   0.8965   10.599   1.1985 0.2718477 1.496712 
1 1 1    8   32   27 o   9.6017   0.7869   97.037   14.698   91.438   18.530  106.534   24.135   9.2988   0.9964   9.9046   1.2184 -0.6058264 1.573898 
1 1 1    8   32   28 o   10.500   1.3433  122.636   28.210  122.636   28.210   0.0000   0.0000   10.500   1.3433  ?   ?       ?      ? 
1 1 1    8   32   29 o   4.8433   1.7785   27.527   22.591   27.527   22.591   0.0000   0.0000   4.8433   1.7785  ?   ?       ?      ? 
1 1 1    8   32   30 o   7.6048   1.1344   70.568   16.679   75.379   24.569   66.454   22.715   7.8365   1.6210   7.3731   1.5874 0.4634252 2.268830 
1 1 1    8   32   31 o   4.5279   1.1037   20.674   11.641   39.275   21.050   12.480   13.972   5.4777   1.7230   3.5782   1.3799 1.899452 2.207409 
1 1 1    8   33    0 o   19.746   0.5059  388.243   17.786  382.461   20.784  404.061   34.374   19.512   0.5326   19.981   0.8602 -0.4697342 1.011706 
1 1 1    8   33    1 o   3.0625   0.7813   7.9112   6.5931   12.786   7.6009  -6.9034   13.250   3.5105   1.0212   2.6144   1.1828 0.8961022 1.562590 
1 1 1    8   33    2 o   2.9784   0.8322   5.8132   6.8689   8.4988   7.7460  -4.0709   14.861   3.0327   1.0490   2.9241   1.2923 0.1086662 1.664443 
1 1 1    8   33    3 o   21.235   0.5121  446.337   19.858  434.387   23.531  475.913   37.019   20.786   0.5660   21.684   0.8536 -0.8975163 1.024211 
1 1 1    8   33    4 o   14.542   0.5176  213.589   13.820  213.913   16.554  212.844   25.105   14.586   0.5675   14.497   0.8659 0.8867073E-01 1.035237 
1 1 1    8   33    5 o   13.332   0.5323  183.026   12.998  188.717   15.664  170.448   23.289   13.699   0.5717   12.966   0.8981 0.7332153 1.064637 
1 1 1    8   33    6 o   7.4207   0.6821   57.419   9.3630   60.091   11.428   51.963   16.330   7.7147   0.7407   7.1267   1.1457 0.5879722 1.364254 
1 1 1    8   33    7 o   12.922   0.5269  168.724   12.819  168.889   15.688  168.393   22.236   12.953   0.6056   12.891   0.8625 0.6242943E-01 1.053836 
1 1 1    8   33    8 o   19.717   0.5543  392.470   21.644  388.311   28.612  398.035   33.093   19.610   0.7295   19.824   0.8347 -0.2142391 1.108566 
1 1 1    8   33    9 o   20.869   0.5587  437.840   23.130  419.355   30.545  462.686   35.413   20.369   0.7498   21.370   0.8286 -1.001249 1.117468 
1 1 1    8   33   10 o   31.421   0.6241  995.874   38.516  967.068   49.658  1039.37   61.019   30.896   0.8036   31.945   0.9551 -1.049170 1.248176 
1 1 1    8   33   11 o   22.518   0.5571  511.936   24.655  503.497   31.919  524.419   38.821   22.315   0.7152   22.721   0.8543 -0.4056339 1.114151 
1 1 1    8   33   12 o   14.526   0.5555  212.679   16.025  203.453   21.243  224.862   24.411   14.172   0.7495   14.880   0.8203 -0.7081900 1.111085 
1 1 1    8   33   13 o   4.3483   0.9235   19.891   8.8153   24.244   12.306   15.304   12.633   4.7492   1.2707   3.9474   1.3404 0.8018246 1.847014 
1 1 1    8   33   14 o   9.3747   0.5836   85.157   10.656   71.224   13.349  109.637   17.694   8.3729   0.7971   10.376   0.8526 -2.003601 1.167209 
1 1 1    8   33   15 o   7.1262   0.6730   49.620   9.3700   40.261   11.853   65.210   15.299   6.2724   0.9449   7.9800   0.9586 -1.707630 1.345977 
1 1 1    8   33   16 o   5.7556   0.8373   35.350   9.0741   34.796   11.468   36.278   14.838   5.7319   1.0387   5.7792   1.3135 -0.4729414E-01 1.674576 
1 1 1    8   33   17 o   6.9997   0.7441   47.017   9.6528   30.999   11.989   76.541   16.276   5.3662   1.1515   8.6331   0.9427 -3.266859 1.488158 
1 1 1    8   33   18 o   9.3177   0.6442   89.836   11.145   91.144   13.531   87.076   19.653   9.4703   0.7144   9.1651   1.0722 0.3051529 1.288399 
1 1 1    8   33   19 o   23.121   0.5615  542.160   23.422  537.383   27.658  554.270   44.036   23.044   0.6001   23.198   0.9491 -0.1539001 1.122949 
1 1 1    8   33   20 o   9.4717   0.7482  102.824   12.335  118.371   15.025   70.676   21.606   10.787   0.6964   8.1562   1.3245 2.630970 1.496431 
1 1 1    8   33   21 o   11.458   0.5978  132.765   12.934  128.599   15.768  141.331   22.611   11.235   0.7018   11.680   0.9679 -0.4458151 1.195518 
1 1 1    8   33   22 o   19.118   0.5705  379.232   19.644  384.534   23.318  366.270   36.460   19.464   0.5990   18.772   0.9711 0.6921616 1.140994 
1 1 1    8   33   23 o   12.872   0.6130  170.088   14.316  168.158   16.972  174.847   26.654   12.838   0.6610   12.906   1.0326 -0.6883049E-01 1.226028 
1 1 1    8   33   24 o   5.0845   0.9683   25.108   9.8461   15.974   11.853   45.434   17.683   3.8769   1.2985   6.2922   1.4368 -2.415266 1.936593 
1 1 1    8   33   25 o   2.9041   0.9069  -3.0804   10.666   4.0944   14.331 -11.9890   15.969   3.1747   1.3335   2.6335   1.2294 0.5411527 1.813743 
1 1 1    8   33   26 o   6.4100   1.0154   50.086   12.795   59.438   16.262   34.885   20.731   7.4417   1.0926   5.3783   1.7119 2.063354 2.030866 
1 1 1    8   33   27 o   8.8159   1.0164   90.694   17.108   79.714   25.645   99.499   22.965   8.1235   1.6351   9.5082   1.2077 -1.384666 2.032703 
1 1 1    8   33   28 o   4.1293   1.0436   13.720   13.555 -15.1932   20.822   34.984   17.856   2.9218   1.3766   5.3368   1.5688 -2.414991 2.087178 
1 1 1    8   33   29 o   5.1170   1.2283   33.046   14.911   38.314   22.670   29.029   19.796   5.4033   1.7954   4.8306   1.6766 0.5726957 2.456543 
1 1 1    8   33   30 o   2.5930   0.8693 -14.0051   11.932 -14.2656   18.343 -13.8141   15.710   2.7034   1.2793   2.4825   1.1774 0.2208734 1.738660 
1 1 1    8   34    0 o   18.311   0.5202  343.085   16.592  347.715   19.293  329.935   32.513   18.599   0.5187   18.023   0.9020 0.5760136 1.040480 
1 1 1    8   34    1 o   28.388   0.5625  817.082   28.316  818.578   33.154  813.049   54.435   28.517   0.5813   28.259   0.9631 0.2575493 1.124970 
1 1 1    8   34    2 o   10.234   0.5345   99.993   10.117   91.353   11.970  121.605   18.931   9.5207   0.6286   10.947   0.8647 -1.426124 1.069031 
1 1 1    8   34    3 o   20.201   0.5141  406.908   18.844  399.458   22.275  425.659   35.341   19.924   0.5590   20.478   0.8629 -0.5542259 1.028151 
1 1 1    8   34    4 o   5.1565   0.8365   22.942   8.0294   14.412   9.4061   45.852   15.415   3.7384   1.1478   6.5745   1.2172 -2.836134 1.673024 
1 1 1    8   34    5 o   15.324   0.5073  232.522   14.444  224.557   17.322  250.693   26.164   14.931   0.5801   15.716   0.8324 -0.7851362 1.014580 
1 1 1    8   34    6 o   18.886   0.5128  361.206   17.897  361.797   21.553  359.895   32.122   18.953   0.5686   18.818   0.8535 0.1341934 1.025521 
1 1 1    8   34    7 o   20.623   0.5145  427.609   19.704  422.777   23.746  438.292   35.308   20.482   0.5797   20.763   0.8503 -0.2806129 1.029060 
1 1 1    8   34    8 o   9.8475   0.6234   99.453   12.162  105.021   16.418   92.683   18.104   10.170   0.8072   9.5255   0.9503 0.6440153 1.246846 
1 1 1    8   34    9 o   6.2839   0.8219   41.359   10.092   36.459   13.958   46.726   14.609   5.8282   1.2358   6.7395   1.0839 -0.9113011 1.643780 
1 1 1    8   34   10 o   22.293   0.5659  504.314   24.957  500.280   32.903  509.779   38.297   22.214   0.7406   22.373   0.8559 -0.1588020 1.131817 
1 1 1    8   34   11 o   11.514   0.5774  135.506   13.180  140.566   17.722  129.244   19.715   11.770   0.7528   11.257   0.8756 0.5126600 1.154785 
1 1 1    8   34   12 o   16.671   0.5442  281.010   17.936  273.657   23.509  291.253   27.746   16.429   0.7155   16.913   0.8203 -0.4836235 1.088454 
1 1 1    8   34   13 o   18.270   0.5105  337.254   17.593  334.077   21.520  343.655   30.550   18.186   0.5917   18.355   0.8322 -0.1689434 1.021093 
1 1 1    8   34   14 o   6.7007   0.6836   46.447   8.9261   47.410   11.484   44.978   14.188   6.8114   0.8430   6.5901   1.0765 0.2213206 1.367240 
1 1 1    8   34   15 o   12.646   0.5411  161.889   13.184  159.174   16.504  166.676   21.918   12.530   0.6586   12.761   0.8588 -0.2309952 1.082234 
1 1 1    8   34   16 o   5.2382   0.8612   30.726   9.2846   40.723   12.410   18.016   13.993   6.2809   0.9879   4.1955   1.4108 2.085332 1.722302 
1 1 1    8   34   17 o   8.9975   0.6757   89.522   11.141  104.046   14.060   65.011   18.265   10.115   0.6950   7.8799   1.1590 2.235318 1.351369 
1 1 1    8   34   18 o   15.647   0.5491  251.802   15.910  254.393   19.246  246.211   28.273   15.841   0.6075   15.452   0.9148 0.3890057 1.098157 
1 1 1    8   34   19 o   11.008   0.6071  126.460   12.468  129.799   15.253  119.735   21.644   11.290   0.6755   10.726   1.0090 0.5643616 1.214207 
1 1 1    8   34   20 o   9.1255   0.6777   89.575   11.389   95.311   13.952   78.121   19.716   9.6541   0.7226   8.5969   1.1467 1.057151 1.355378 
1 1 1    8   34   21 o   4.7684   0.8298   27.411   9.5147   42.154   11.889   1.1427   15.869   6.3580   0.9349   3.1788   1.3711 3.179272 1.659504 
1 1 1    8   34   22 o   3.6825   0.9338   11.599   8.7590   5.9752   11.105   20.856   14.248   3.0225   1.2103   4.3424   1.4224 -1.319921 1.867648 
1 1 1    8   34   23 o   3.5920   0.8296   10.983   8.6126   24.716   11.262  -8.3633   13.367   4.6932   1.1963   2.4909   1.1497 2.202303 1.659151 
1 1 1    8   34   24 o   5.1613   1.0362   31.329   11.315   35.840   15.571   26.283   16.471   5.5580   1.4012   4.7647   1.5269 0.7933025 2.072375 
1 1 1    8   34   25 o   9.2782   0.7494   90.567   13.707   80.306   17.654  106.141   21.750   8.6569   1.0197   9.8995   1.0985 -1.242600 1.498823 
1 1 1    8   34   26 o   5.6680   1.0558   39.661   12.201   44.112   15.879   33.246   19.062   6.1533   1.3292   5.1826   1.6407 0.9706659 2.111549 
1 1 1    8   34   27 o   13.618   0.8173  205.443   22.164  209.383   32.971  202.195   29.937   13.678   1.2053   13.558   1.1041 0.1201611 1.634501 
1 1 1    8   34   28 o   5.5684   1.2437   41.293   15.379   42.207   23.921   40.649   20.078   5.5550   1.8442   5.5817   1.6693 -0.2676964E-01 2.487473 
1 1 1    8   35    0 o   7.1268   0.6106   44.769   7.5587   38.712   8.5379   66.725   16.255   6.1856   0.6901   8.0680   1.0074 -1.882362 1.221117 
1 1 1    8   35    1 o   10.684   0.5712  121.009   10.383  126.109   12.039  106.201   20.513   11.190   0.5380   10.178   1.0077 1.011859 1.142343 
1 1 1    8   35    2 o   3.2683   0.8132   10.161   6.5929   13.057   7.7014   2.2182   12.756   3.5301   1.0282   3.0065   1.2602 0.5236261 1.626418 
1 1 1    8   35    3 o   22.916   0.5362  537.811   22.012  544.428   26.007  521.099   41.330   23.241   0.5595   22.590   0.9148 0.6512737 1.072317 
1 1 1    8   35    4 o   9.5541   0.6855  109.754   10.597  129.464   12.630   62.873   19.479   11.333   0.5572   7.7749   1.2527 3.558437 1.370988 
1 1 1    8   35    5 o   19.503   0.5188  383.133   18.470  379.485   21.976  391.910   34.089   19.400   0.5664   19.606   0.8694 -0.2056942 1.037596 
1 1 1    8   35    6 o   16.957   0.5190  294.694   16.125  299.478   19.365  283.875   29.121   17.234   0.5618   16.681   0.8729 0.5524426 1.038055 
1 1 1    8   35    7 o   7.2738   0.6496   52.610   8.9817   49.474   10.961   59.019   15.670   6.9752   0.7857   7.5725   1.0346 -0.5972242 1.299167 
1 1 1    8   35    8 o   11.153   0.6039  129.219   13.209  144.076   17.766  110.857   19.751   11.909   0.7459   10.396   0.9499 1.513011 1.207791 
1 1 1    8   35    9 o   10.272   0.6094  107.216   12.479   96.591   16.971  119.724   18.413   9.7179   0.8732   10.825   0.8504 -1.107520 1.218879 
1 1 1    8   35   10 o   5.2283   0.8781   29.626   9.0997   24.314   12.640   35.342   13.111   4.7306   1.2972   5.7261   1.1839 -0.9955311 1.756217 
1 1 1    8   35   11 o   17.249   0.5436  302.561   18.567  299.166   24.536  307.111   28.403   17.157   0.7150   17.340   0.8190 -0.1830540 1.087192 
1 1 1    8   35   12 o   11.006   0.5837  124.439   12.772  131.204   17.460  116.653   18.731   11.345   0.7695   10.667   0.8780 0.6781168 1.167450 
1 1 1    8   35   13 o   4.0847   0.8637   17.784   7.8753   23.260   10.790   11.542   11.520   4.6297   1.1660   3.5397   1.2744 1.089959 1.727355 
1 1 1    8   35   14 o   12.625   0.5353  165.641   12.897  173.736   16.242  151.825   21.218   13.091   0.6203   12.158   0.8726 0.9335842 1.070642 
1 1 1    8   35   15 o   4.5199   0.8916   22.262   8.3628   20.861   11.553   23.804   12.121   4.3791   1.2547   4.6606   1.2670 -0.2814331 1.783159 
1 1 1    8   35   16 o   12.228   0.5280  149.105   12.583  137.242   15.840  169.389   20.713   11.608   0.6823   12.849   0.8060 -1.241646 1.056046 
1 1 1    8   35   17 o   14.417   0.5255  211.496   14.342  208.853   17.605  216.712   24.731   14.337   0.6140   14.497   0.8529 -0.1607409 1.050938 
1 1 1    8   35   18 o   3.6342   0.8074   11.480   8.2820   25.312   10.870  -7.6604   12.787   4.7954   1.1485   2.4731   1.1352 2.322368 1.614873 
1 1 1    8   35   19 o   7.2344   0.7458   58.153   9.8416   63.818   12.430   48.635   16.112   7.8585   0.7909   6.6104   1.2648 1.248112 1.491672 
1 1 1    8   35   20 o   3.1930   0.8278   6.4856   8.2730   17.547   10.684 -10.0816   13.075   3.9915   1.2229   2.3946   1.1161 1.596942 1.655630 
1 1 1    8   35   21 o   4.5581   0.9280   23.585   8.7873   24.070   11.162   22.794   14.251   4.6283   1.1969   4.4878   1.4184 0.1404839 1.855921 
1 1 1    8   35   22 o   5.1486   0.9170   31.754   9.4009   36.125   11.703   23.803   15.784   5.7361   1.0592   4.5610   1.4973 1.175106 1.834025 
1 1 1    8   35   23 o   5.1976   1.0284   32.258   11.136   34.446   15.109   29.655   16.478   5.4134   1.3887   4.9819   1.5173 0.4314637 2.056877 
1 1 1    8   35   24 o   5.1743   0.9221   31.384   10.421   48.523   14.789   14.477   14.688   6.5612   1.1699   3.7873   1.4257 2.773884 1.844263 
1 1 1    8   35   25 o   4.1884   0.9642   19.982   9.7560   11.465   14.018   27.982   13.587   3.5286   1.3762   4.8482   1.3509 -1.319599 1.928382 
1 1 1    8   35   26 o   10.727   0.7095  123.918   14.921  117.187   19.104  134.447   23.892   10.434   0.9155   11.020   1.0841 -0.5857658 1.418907 
1 1 1    8   36    0 o   6.8951   0.6703   46.700   8.0178   44.643   9.1857   53.282   16.431   6.6332   0.6924   7.1570   1.1479 -0.5237713 1.340534 
1 1 1    8   36    1 o   15.641   0.5110  241.955   14.560  232.962   17.190  264.788   27.392   15.189   0.5659   16.094   0.8510 -0.9057322 1.021947 
1 1 1    8   36    2 o   21.820   0.5138  470.317   20.103  453.971   23.497  514.958   38.831   21.206   0.5540   22.434   0.8655 -1.227959 1.027597 
1 1 1    8   36    3 o   11.428   0.5475  135.435   11.143  138.501   13.157  127.660   20.953   11.711   0.5618   11.146   0.9400 0.5653200 1.095044 
1 1 1    8   36    4 o   14.582   0.5121  213.507   13.671  209.634   16.269  222.811   25.218   14.406   0.5647   14.757   0.8544 -0.3511696 1.024154 
1 1 1    8   36    5 o   8.9844   0.5693   80.491   9.6438   76.891   11.702   88.112   17.026   8.7062   0.6720   9.2627   0.9191 -0.5564775 1.138571 
1 1 1    8   36    6 o   17.790   0.5228  324.589   17.000  328.466   20.361  315.664   30.891   18.031   0.5646   17.548   0.8802 0.4824524 1.045694 
1 1 1    8   36    7 o   5.8258   0.7934   36.596   8.5682   38.010   10.601   33.931   14.552   6.0897   0.8704   5.5620   1.3267 0.5276990 1.586752 
1 1 1    8   36    8 o   11.477   0.5910  135.154   13.508  138.822   18.432  130.898   19.855   11.660   0.7904   11.295   0.8790 0.3652735 1.182083 
1 1 1    8   36    9 o   12.147   0.5865  150.064   14.181  131.377   19.270  172.142   20.945   11.320   0.8511   12.974   0.8072 -1.653827 1.173056 
1 1 1    8   36   10 o   8.2683   0.6816   70.692   11.263   73.505   15.910   67.867   15.946   8.4391   0.9426   8.0975   0.9846 0.3415852 1.363111 
1 1 1    8   36   11 o   6.5371   0.7705   45.713   9.7132   52.654   13.552   38.380   13.929   7.1363   0.9495   5.9380   1.2138 1.198383 1.541085 
1 1 1    8   36   12 o   9.0971   0.6083   84.934   11.047   78.246   15.218   92.385   16.063   8.7157   0.8730   9.4785   0.8473 -0.7627745 1.216609 
1 1 1    8   36   13 o   11.232   0.5341  129.923   11.582  132.262   14.672  126.056   18.865   11.403   0.6433   11.062   0.8527 0.3412838 1.068191 
1 1 1    8   36   14 o   4.6640   0.8288   24.463   8.1704   34.376   11.200   13.187   11.946   5.6560   1.0279   3.6719   1.3003 1.984143 1.657562 
1 1 1    8   36   15 o   6.9305   0.7049   52.141   9.2258   58.658   12.244   43.582   14.032   7.5401   0.8119   6.3209   1.1525 1.219118 1.409755 
1 1 1    8   36   16 o   16.523   0.5129  281.646   15.983  283.592   19.643  277.831   27.493   16.686   0.5886   16.361   0.8402 0.3246861 1.025862 
1 1 1    8   36   17 o   3.4441   0.8628   11.337   7.5180   7.9072   10.222   15.380   11.096   3.0945   1.1835   3.7936   1.2559 -0.6990387 1.725694 
1 1 1    8   36   18 o   9.5304   0.5741   92.063   10.698   84.207   13.544  105.096   17.444   9.0289   0.7500   10.032   0.8694 -1.002999 1.148239 
1 1 1    8   36   19 o   12.485   0.5581  164.893   13.018  171.205   16.011  152.583   22.360   12.933   0.6190   12.037   0.9288 0.8961020 1.116205 
1 1 1    8   36   20 o   1.9863   0.6623 -11.1852   7.0579  -4.4782   9.6662 -18.8443   10.329   2.2086   1.0036   1.7639   0.8644 0.4447402 1.324510 
1 1 1    8   36   21 o   5.8385   0.8340   39.415   9.2293   43.325   11.744   33.102   14.924   6.3865   0.9195   5.2906   1.3918 1.095858 1.668046 
1 1 1    8   36   22 f   2.2549   0.7505 -10.5515   8.6602 -11.8821   13.074  -9.5113   11.560   2.2986   1.0854   2.2111   1.0367 0.8751202E-01 1.500919 
1 1 1    8   36   23 o   5.6805   0.9657   39.031   10.995   47.390   15.328   30.170   15.781   6.4008   1.2422   4.9603   1.4791 1.440425 1.931484 
1 1 1    8   36   24 o   4.6123   0.9801   24.989   10.485   13.211   14.552   37.703   15.119   3.6388   1.4068   5.5859   1.3649 -1.947129 1.960171 
1 1 1    8   37    0 o   19.334   0.5159  373.507   17.585  365.404   20.412  396.831   34.630   19.018   0.5367   19.650   0.8812 -0.6319962 1.031719 
1 1 1    8   37    1 o   10.493   0.5596  110.307   10.562  107.444   12.397  117.887   20.171   10.299   0.6019   10.688   0.9436 -0.3892488 1.119244 
1 1 1    8   37    2 o   16.728   0.5614  299.717   16.728  319.057   20.007  254.792   30.493   17.760   0.5633   15.696   0.9714 2.064350 1.122847 
1 1 1    8   37    3 o   27.152   0.6036  793.701   28.623  839.603   33.798  677.285   53.824   28.795   0.5869   25.509   1.0550 3.285540 1.207251 
1 1 1    8   37    4 o   6.5211   0.7418   43.839   9.5702   41.476   12.515   47.167   14.852   6.3258   0.9892   6.7164   1.1057 -0.3906546 1.483565 
1 1 1    8   37    5 o   12.389   0.5953  168.829   13.372  191.143   16.553  126.922   22.685   13.731   0.6028   11.046   1.0268 2.684392 1.190659 
1 1 1    8   37    6 o   10.915   0.5583  122.759   11.753  124.924   14.870  119.154   19.187   11.080   0.6710   10.750   0.8924 0.3301516 1.116576 
1 1 1    8   37    7 o   12.738   0.5593  171.042   13.470  182.877   16.902  150.444   22.298   13.417   0.6299   12.060   0.9245 1.356550 1.118665 
1 1 1    8   37    8 o   8.0022   1.0199   66.805   16.323   66.805   16.323   0.0000   0.0000   8.0022   1.0199  ?   ?       ?      ? 
1 1 1    8   37    9 o   14.959   0.7498  229.210   22.433  229.210   22.433   0.0000   0.0000   14.959   0.7498  ?   ?       ?      ? 
1 1 1    8   37   10 o   6.4906   0.7782   46.842   9.4463   62.858   13.185   29.953   13.540   7.8025   0.8449   5.1787   1.3072 2.623741 1.556469 
1 1 1    8   37   11 o   11.580   0.5796  141.141   13.126  157.121   17.555  120.882   19.766   12.384   0.7088   10.776   0.9172 1.608245 1.159134 
1 1 1    8   37   12 o   6.5716   0.7193   45.530   9.4490   43.614   13.193   47.547   13.540   6.4267   1.0264   6.7165   1.0079 -0.2898703 1.438567 
1 1 1    8   37   13 o   4.3216   0.8537   20.779   7.6386   20.025   10.326   21.689   11.352   4.2426   1.1761   4.4006   1.2379 -0.1580219 1.707483 
1 1 1    8   37   14 o   11.439   0.5454  138.978   11.907  149.982   15.160  121.258   19.238   12.111   0.6259   10.767   0.8934 1.343740 1.090794 
1 1 1    8   37   15 o   11.338   0.5233  131.915   11.493  129.475   14.501  136.039   18.850   11.241   0.6450   11.436   0.8242 -0.1946163 1.046580 
1 1 1    8   37   16 o   6.5631   0.6634   45.790   8.5375   47.570   11.190   43.310   13.207   6.7545   0.8283   6.3716   1.0364 0.3828659 1.326743 
1 1 1    8   37   17 o   4.7348   0.8015   24.736   7.6097   17.522   10.259   33.559   11.346   3.9592   1.1953   5.5103   1.0681 -1.551069 1.602991 
1 1 1    8   37   18 o   15.728   0.5073  252.457   15.150  243.564   18.569  270.163   26.201   15.404   0.6027   16.052   0.8161 -0.6480570 1.014543 
1 1 1    8   37   19 o   3.9203   0.8727   17.285   7.6002   16.484   10.176   18.296   11.429   3.8289   1.1969   4.0117   1.2705 -0.1827567 1.745485 
1 1 1    8   37   20 o   7.7453   0.7589   67.041   11.181   52.667   15.988   80.800   15.642   6.7841   1.2233   8.7064   0.8983 -1.922322 1.517730 
1 1 1    8   37   21 o   7.3006   0.7666   59.022   11.165   56.207   16.054   61.659   15.539   7.1014   1.1304   7.4997   1.0360 -0.3983459 1.533277 
1 1 1    8   38    0 o   22.441   0.5500  518.440   21.452  519.695   24.873  514.797   42.386   22.643   0.5492   22.238   0.9530 0.4049149 1.099930 
1 1 1    8   38    1 o   16.338   0.5305  276.485   15.000  279.371   17.388  268.091   29.655   16.611   0.5234   16.065   0.9230 0.5460529 1.061046 
1 1 1    8   38    2 o   16.538   0.5545  293.535   15.998  308.526   18.843  254.832   30.278   17.448   0.5400   15.629   0.9687 1.819168 1.108996 
1 1 1    8   38    3 o   18.057   0.5671  349.050   18.475  369.625   22.250  303.369   33.153   19.073   0.5833   17.041   0.9727 2.031790 1.134191 
1 1 1    8   38    4 o   11.276   0.5930  136.527   12.349  146.637   15.205  116.934   21.167   11.993   0.6339   10.559   1.0023 1.433915 1.185982 
1 1 1    8   38    5 o   3.3348   0.8700   10.082   7.6182   9.6241   10.181   10.664   11.483   3.2495   1.1938   3.4202   1.2659 -0.1706867 1.740016 
1 1 1    8   38    6 o   3.8607   0.9081   15.315   8.7127   7.0378   12.827   22.404   11.871   3.2446   1.3002   4.4767   1.2682 -1.232048 1.816251 
1 1 1    8   38    7 o   12.327   0.6208  174.568   13.521  207.126   16.825  115.205   22.719   14.256   0.5901   10.398   1.0924 3.858064 1.241610 
1 1 1    8   38    8 o   5.2641   0.8846   31.682   9.2248   26.022   13.680   36.401   12.492   4.7797   1.3639   5.7485   1.1269 -0.9688106 1.769221 
1 1 1    8   38    9 o   5.9185   1.2253   39.152   14.026   39.152   14.026   0.0000   0.0000   5.9185   1.2253  ?   ?       ?      ? 
1 1 1    8   38   10 o   1.8958   0.9144 -14.8400   10.379 -14.8400   10.379   0.0000   0.0000   1.8958   0.9144  ?   ?       ?      ? 
1 1 1    8   38   11 o   8.1987   0.9887   71.150   16.213   71.150   16.213   0.0000   0.0000   8.1987   0.9887  ?   ?       ?      ? 
1 1 1    8   38   12 o   7.0164   1.0780   52.783   15.127   52.783   15.127   0.0000   0.0000   7.0164   1.0780  ?   ?       ?      ? 
1 1 1    8   38   13 o   5.0672   0.8575   29.007   8.5813   32.310   12.494   26.056   11.807   5.3490   1.1976   4.7853   1.2277 0.5637455 1.715091 
1 1 1    8   38   14 o   8.2865   0.5979   71.893   9.8923   66.856   13.585   77.577   14.433   7.9757   0.8517   8.5974   0.8394 -0.6216969 1.195772 
1 1 1    8   38   15 o   12.484   0.6541  161.217   16.101  197.400   25.415  136.956   20.810   13.615   0.9334   11.353   0.9165 2.262002 1.308124 
1 1 1    8   38   16 o   3.9704   1.0488   9.8060   9.5903   33.150   21.414   3.9494   10.726   5.1368   1.7452   2.8040   1.1638 2.332813 2.097629 
1 1 1    8   38   17 o   17.450   0.5555  325.513   18.606  343.104   23.685  297.158   30.070   18.209   0.6503   16.691   0.9008 1.518585 1.111023 
1 1 1    8   38   18 o   5.1634   0.7706   30.845   7.8005   36.655   10.486   23.646   11.672   5.8483   0.8965   4.4784   1.2536 1.369965 1.541170 
1 1 1    8   39    0 o   7.1482   0.8102   61.752   9.6599   70.512   11.613   42.077   17.404   8.2793   0.7013   6.0171   1.4609 2.262150 1.620484 
1 1 1    8   39    1 o   6.5918   0.7893   51.738   8.4466   56.506   9.8467   38.457   16.434   7.4222   0.6633   5.7614   1.4324 1.660739 1.578514 
1 1 1    8   39    2 o   7.5762   0.6456   60.760   8.3308   61.328   9.5960   59.021   16.786   7.7443   0.6196   7.4080   1.1329 0.3362498 1.291281 
1 1 1    8   39    3 o   12.766   0.5865  177.687   13.482  190.966   16.312  149.056   23.952   13.676   0.5964   11.856   1.0102 1.820061 1.173069 
1 1 1    8   39    4 o   9.2110   0.6786   96.071   11.316  110.511   14.126   70.207   18.905   10.369   0.6811   8.0529   1.1738 2.316281 1.357118 
1 1 1    8   39    5 o   8.5530   0.6481   79.261   10.397   84.982   12.985   69.038   17.357   9.0782   0.7152   8.0279   1.0811 1.050272 1.296201 
1 1 1    8   39    6 o   8.7917   0.6443   85.380   10.519   95.700   13.242   67.732   17.317   9.6421   0.6867   7.9413   1.0903 1.700802 1.288535 
1 1 1    8   39    7 o   11.071   0.5740  130.805   11.977  138.223   14.942  117.472   20.033   11.604   0.6438   10.538   0.9505 1.066084 1.148067 
1 1 1    8   39    8 o   11.296   0.6064  134.296   13.635  139.720   18.662  128.084   19.970   11.573   0.8063   11.020   0.9060 0.5522175 1.212877 
1 1 1    8   39    9 o   11.053   0.6155  129.767   13.466  143.756   18.562  114.225   19.566   11.736   0.7908   10.370   0.9434 1.366117 1.230992 
1 1 1    8   39   10 o   5.9339   1.2236   40.113   14.040   40.113   14.040   0.0000   0.0000   5.9339   1.2236  ?   ?       ?      ? 
1 1 1    8   39   11 o   16.027   0.7519  267.854   24.103  267.854   24.103   0.0000   0.0000   16.027   0.7519  ?   ?       ?      ? 
1 1 1    8   39   12 o   8.2826   0.9103   73.016   15.079   73.016   15.079   0.0000   0.0000   8.2826   0.9103  ?   ?       ?      ? 
1 1 1    8   39   13 o   9.4418   0.7473   93.192   14.111   93.192   14.111   0.0000   0.0000   9.4418   0.7473  ?   ?       ?      ? 
1 1 1    8   39   14 o   10.469   1.0059  119.250   21.062  119.250   21.062   0.0000   0.0000   10.469   1.0059  ?   ?       ?      ? 
1 1 1    8   39   15 o   3.4644   0.8747   13.422   7.8103  -3.0009   17.989   17.237   8.6701   3.0450   1.3778   3.8838   1.0780 -0.8387928 1.749427 
1 1 1    8   40    0 o   4.5555   0.9629   18.255   11.137   45.592   17.484  -0.4081   14.447   6.1997   1.4380   2.9114   1.2810 3.288285 1.925793 
1 1 1    8   40    1 o   8.8264   0.6004   80.439   9.2204   78.785   10.650   85.386   18.422   8.7575   0.6081   8.8953   1.0355 -0.1378517 1.200840 
1 1 1    8   40    2 o   6.0583   0.7978   43.235   8.4024   46.798   10.023   34.811   15.413   6.7030   0.7476   5.4135   1.4097 1.289421 1.595647 
1 1 1    8   40    3 o   2.1290   0.6355  -1.9752   5.5665   5.7249   6.4450 -24.5874   11.045   2.5511   0.9475   1.7069   0.8471 0.8442010 1.270951 
1 1 1    8   40    4 o   7.7776   0.6500   64.770   9.4963   65.659   11.674   63.031   16.327   7.9417   0.7350   7.6136   1.0723 0.3280988 1.299970 
1 1 1    8   40    5 o   15.788   0.5860  278.180   16.329  301.824   19.604  224.607   29.508   17.159   0.5712   14.418   1.0233 2.741423 1.171971 
1 1 1    8   40    6 o   13.169   0.6148  199.204   14.214  225.338   17.301  144.913   24.936   14.815   0.5839   11.522   1.0821 3.292828 1.229539 
1 1 1    8   40    7 o   11.274   0.5878  139.342   12.208  150.045   15.040  118.674   20.901   12.063   0.6234   10.484   0.9968 1.578567 1.175677 
1 1 1    8   40    8 o   6.9788   0.7428   53.207   10.353   50.162   14.646   56.247   14.637   6.7606   1.0832   7.1970   1.0169 -0.4363332 1.485695 
1 1 1    8   40    9 o   6.8077   0.7785   52.642   9.9964   67.568   14.136   37.712   14.138   7.9513   0.8889   5.6641   1.2784 2.287243 1.557052 
1 1 1    8   40   10 o   3.5577   0.7311   12.277   7.2638  -6.4500   11.032   26.608   9.6508   2.2565   1.0425   4.8588   1.0253 -2.602299 1.462253 
1 1 1    8   40   11 o   4.0563   1.3211   19.294   12.296   19.294   12.296   0.0000   0.0000   4.0563   1.3211  ?   ?       ?      ? 
1 1 1    8   41    0 o   4.7162   1.0796   26.830   11.533   33.442   17.963   22.193   15.043   5.1266   1.5882   4.3057   1.4627 0.8208971 2.159117 
1 1 1    8   41    1 o   3.7840   0.8567   15.627   6.5890   15.158   7.5096   17.195   13.735   3.6660   0.9976   3.9020   1.3930 -0.2359874 1.713339 
1 1 1    8   41    2 o   5.3153   0.8317   35.926   8.1264   40.809   9.5996   23.579   15.266   6.2209   0.7716   4.4096   1.4736 1.811210 1.663371 
1 1 1    8   41    3 o   4.1414   0.8129   21.845   7.8041   29.277   9.4635   6.0482   13.797   5.1344   0.9568   3.1485   1.3144 1.985952 1.625777 
1 1 1    9    0    0 o   33.294   0.7541  1113.26   50.091  1088.38   70.509  1138.61   71.174   32.917   1.0736   33.672   1.0592 -0.000000 0.000000 
1 1 1    9    0    1 o   12.804   0.6638  166.650   16.784  163.113   23.408  170.393   24.080   12.662   0.9361   12.945   0.9416 -0.000000 0.000000 
1 1 1    9    0    2 o   13.553   0.6622  186.535   17.749  183.889   25.163  189.156   25.040   13.454   0.9459   13.652   0.9269 -0.000000 0.000000 
1 1 1    9    0    3 o   10.139   0.7159  105.936   14.181  109.410   20.332  102.645   19.789   10.307   1.0085   9.9716   1.0165 -0.000000 0.000000 
1 1 1    9    0    4 o   47.506   0.9282  2268.23   88.034  2238.36  124.001  2298.59  125.002   47.189   1.3162   47.822   1.3092 -0.000000 0.000000 
1 1 1    9    0    5 o   8.5583   0.7974   78.168   12.548   92.936   17.618   62.965   17.876   9.4930   0.9497   7.6236   1.2811 -0.000000 0.000000 
1 1 1    9    0    6 f   15.590   0.6775  246.281   20.917  231.521   29.409  261.390   29.756   15.107   0.9829   16.074   0.9328 -0.000000 0.000000 
1 1 1    9    0    7 o   25.362   0.7161  647.520   36.189  634.349   50.950  660.932   51.413   25.100   1.0188   25.625   1.0067 -0.000000 0.000000 
1 1 1    9    0    8 o   32.981   0.7801  1093.90   51.296  1045.82   72.284  1142.68   72.806   32.245   1.1239   33.717   1.0822 -0.000000 0.000000 
1 1 1    9    0    9 o   24.851   0.7161  621.914   35.429  591.517   49.975  652.627   50.233   24.233   1.0354   25.468   0.9896 -0.000000 0.000000 
1 1 1    9    0   10 o   32.820   0.7808  1083.31   51.104  1107.79   72.047  1058.52   72.498   33.197   1.0878   32.443   1.1203 -0.000000 0.000000 
1 1 1    9    0   11 f   3.9227   1.2242   22.110   10.204   18.927   14.275   25.436   14.592   3.5829   1.7226   4.2624   1.7397 -0.000000 0.000000 
1 1 1    9    0   12 o   2.1137   0.9546   0.7729   9.0013   1.7098   12.556  -0.2177   12.911   2.1516   1.3608   2.0758   1.3391 -0.000000 0.000000 
1 1 1    9    0   13 o   18.346   0.7018  340.587   25.458  303.120   35.860  378.656   36.147   17.308   1.0447   19.384   0.9374 -0.000000 0.000000 
1 1 1    9    0   14 o   31.684   0.7747  1008.93   48.929  1045.05   69.097  972.612   69.296   32.258   1.0737   31.110   1.1170 -0.000000 0.000000 
1 1 1    9    0   15 o   17.641   1.0003  314.434   35.034  314.434   35.034   0.0000   0.0000   17.641   1.0003   17.641   1.0003 -0.000000 0.000000 
1 1 1    9    0   16 o   25.348   1.0333  646.233   52.186  646.233   52.186   0.0000   0.0000   25.348   1.0333   25.348   1.0333 -0.000000 0.000000 
1 1 1    9    0   17 o   70.613   1.7310  5005.91  244.126  5005.91  244.126   0.0000   0.0000   70.613   1.7310   70.613   1.7310 -0.000000 0.000000 
1 1 1    9    0   18 o   26.693   1.0586  716.447   56.314   0.0000   0.0000  716.447   56.314   26.693   1.0586   26.693   1.0586 -0.000000 0.000000 
1 1 1    9    0   19 o   4.3379   2.0437   27.640   19.989   0.0000   0.0000   27.640   19.989   4.3379   2.0437   4.3379   2.0437 -0.000000 0.000000 
1 1 1    9    0   20 o   61.161   1.5585  3755.89  190.361   0.0000   0.0000  3755.89  190.361   61.161   1.5585   61.161   1.5585 -0.000000 0.000000 
1 1 1    9    0   21 o   48.523   1.3475  2363.75  130.545   0.0000   0.0000  2363.75  130.545   48.523   1.3475   48.523   1.3475 -0.000000 0.000000 
1 1 1    9    0   22 o   10.905   0.9974  125.486   20.280  127.790   26.509  122.233   31.491   11.095   1.2336   10.715   1.5675 -0.000000 0.000000 
1 1 1    9    0   23 o   8.5759   1.3946   85.386   20.608   61.882   28.320  111.839   30.044   6.9381   2.2956   10.214   1.5843 -0.000000 0.000000 
1 1 1    9    0   24 o   66.319   1.1709  4422.17  155.083  4379.44  219.660  4464.64  218.984   65.997   1.6666   66.642   1.6453 -0.000000 0.000000 
1 1 1    9    0   25 o   50.524   0.9785  2566.01   98.708  2579.44  140.027  2552.75  139.166   50.656   1.3845   50.393   1.3832 -0.000000 0.000000 
1 1 1    9    0   26 o   24.376   0.7814  599.367   37.870  636.677   53.909  563.016   53.211   25.135   1.0769   23.617   1.1325 -0.000000 0.000000 
1 1 1    9    0   27 o   11.125   1.0288  130.359   21.752  121.780   30.237  139.562   31.316   10.712   1.4947   11.538   1.4140 -0.000000 0.000000 
1 1 1    9    0   28 o   19.212   0.7861  374.125   29.965  380.057   42.162  368.070   42.595   19.371   1.0963   19.053   1.1268 -0.000000 0.000000 
1 1 1    9    0   29 o   8.7281   1.3012   86.515   19.825   73.337   27.640  100.477   28.450   7.8467   2.0381   9.6096   1.6181 -0.000000 0.000000 
1 1 1    9    0   30 o   19.727   0.7876  394.539   30.837  390.925   44.087  398.002   43.150   19.634   1.1313   19.821   1.0962 -0.000000 0.000000 
1 1 1    9    0   31 o   15.181   0.8481  237.375   25.079  199.323   35.392  275.754   35.544   13.898   1.2993   16.464   1.0904 -0.000000 0.000000 
1 1 1    9    0   32 o   32.272   0.7975  1050.67   51.321  1058.91   73.265  1042.74   71.913   32.395   1.1340   32.148   1.1215 -0.000000 0.000000 
1 1 1    9    0   33 o   11.027   1.0059  128.708   21.022  117.190   29.706  140.263   29.754   10.472   1.5094   11.582   1.3299 -0.000000 0.000000 
1 1 1    9    0   34 o   11.672   0.9624  143.151   21.578  155.105   30.533  131.224   30.499   12.209   1.2829   11.136   1.4349 -0.000000 0.000000 
1 1 1    9    0   35 o   9.9535   1.1487  107.561   20.865  121.410   30.375   95.188   28.711   10.653   1.5141   9.2542   1.7278 -0.000000 0.000000 
1 1 1    9    0   36 o   29.991   0.7888  909.277   47.155  916.728   67.391  902.129   66.006   30.110   1.1226   29.872   1.1083 -0.000000 0.000000 
1 1 1    9    0   37 o   11.054   0.9933  125.807   21.552  125.807   21.552   0.0000   0.0000   11.054   0.9933   11.054   0.9933 -0.000000 0.000000 
1 1 1    9    0   38 o   31.920   1.1497  1031.64   73.180  1031.64   73.180   0.0000   0.0000   31.920   1.1497   31.920   1.1497 -0.000000 0.000000 
1 1 1    9    0   39 o   5.5276   2.3526   44.619   26.444   44.619   26.444   0.0000   0.0000   5.5276   2.3526   5.5276   2.3526 -0.000000 0.000000 
1 1 1    9    0   40 o   22.379   1.0989  509.198   48.913  509.198   48.913   0.0000   0.0000   22.379   1.0989   22.379   1.0989 -0.000000 0.000000 
1 1 1    9    0   41 o   3.7181   2.1492   18.446   25.903   18.446   25.903   0.0000   0.0000   3.7181   2.1492   3.7181   2.1492 -0.000000 0.000000 
1 1 1    9    0   42 o   3.5003   2.0895   14.589   25.860   14.589   25.860   0.0000   0.0000   3.5003   2.0895   3.5003   2.0895 -0.000000 0.000000 
1 1 1    9    0   43 o   7.0962   1.6236   58.864   20.072   58.864   20.072   0.0000   0.0000   7.0962   1.6236   7.0962   1.6236 -0.000000 0.000000 
1 1 1    9    0   44 o   20.307   0.7944  418.148   32.153  418.148   32.153   0.0000   0.0000   20.307   0.7944   20.307   0.7944 -0.000000 0.000000 
1 1 1    9    0   45 o   2.0555   1.3874  -6.7078   16.588  -6.7078   16.588   0.0000   0.0000   2.0555   1.3874   2.0555   1.3874 -0.000000 0.000000 
1 1 1    9    0   46 o   2.9291   1.7159   11.373   16.861   11.373   16.861   0.0000   0.0000   2.9291   1.7159   2.9291   1.7159 -0.000000 0.000000 
1 1 1    9    0   47 o   5.3020   1.8796   39.074   18.139   39.074   18.139   0.0000   0.0000   5.3020   1.8796   5.3020   1.8796 -0.000000 0.000000 
1 1 1    9    0   48 o   1.4922   1.0689 -22.2480   14.855 -22.2480   14.855   0.0000   0.0000   1.4922   1.0689   1.4922   1.0689 -0.000000 0.000000 
1 1 1    9    0   49 o   8.3885   1.2210   77.964   19.218   77.964   19.218   0.0000   0.0000   8.3885   1.2210   8.3885   1.2210 -0.000000 0.000000 
1 1 1    9    0   50 o   2.3276   1.4925   3.0113   15.732   3.0113   15.732   0.0000   0.0000   2.3276   1.4925   2.3276   1.4925 -0.000000 0.000000 
1 1 1    9    1    0 o   38.657   0.5705  1496.82   44.104  1472.09   62.442  1521.44   62.304   38.338   0.8144   38.976   0.7993 -0.6384468 1.141052 
1 1 1    9    1    1 o   42.024   0.6017  1770.56   50.498  1652.57   71.222  1889.84   71.610   40.612   0.8769   43.435   0.8243 -2.822605 1.203494 
1 1 1    9    1    2 o   59.060   0.7486  3499.05   88.424  3512.44  124.941  3485.62  125.159   59.174   1.0557   58.946   1.0616 0.2273674 1.497201 
1 1 1    9    1    3 o   11.437   0.4745  131.031   10.845  124.846   15.301  137.275   15.373   11.166   0.6852   11.709   0.6565 -0.5432463 0.9489151 
1 1 1    9    1    4 o   24.360   0.4932  594.389   24.028  591.782   34.030  596.981   33.933   24.307   0.7000   24.413   0.6950 -0.1068249 0.9864068 
1 1 1    9    1    5 o   41.977   0.6115  1766.95   51.340  1746.60   72.581  1787.32   72.629   41.735   0.8696   42.220   0.8601 -0.4849930 1.223090 
1 1 1    9    1    6 o   26.791   0.5098  719.266   27.312  704.762   38.610  733.794   38.641   26.520   0.7279   27.062   0.7139 -0.5417709 1.019604 
1 1 1    9    1    7 o   27.050   0.5127  733.340   27.720  761.598   39.250  705.218   39.155   27.571   0.7118   26.529   0.7380 1.042034 1.025324 
1 1 1    9    1    8 f   10.302   0.5020  106.471   10.325  112.476   14.511  100.313   14.694   10.597   0.6847   10.006   0.7342 0.5905933 1.003945 
1 1 1    9    1    9 o   9.6177   0.5129   92.667   9.8642   91.390   13.948   93.944   13.952   9.5513   0.7302   9.6840   0.7203 -0.1327496 1.025703 
1 1 1    9    1   10 o   4.0750   0.7993   17.135   6.7894   14.449   9.6010   19.823   9.6024   3.7905   1.1590   4.3595   1.1010 -0.5689096 1.598579 
1 1 1    9    1   11 o   27.537   0.5182  759.475   28.538  772.218   40.340  746.708   40.379   27.769   0.7264   27.306   0.7394 0.4632149 1.036474 
1 1 1    9    1   12 o   38.023   0.5844  1447.90   44.439  1462.30   62.845  1433.49   62.847   38.212   0.8223   37.833   0.8306 0.3788185 1.168782 
1 1 1    9    1   13 o   29.515   0.5303  872.034   31.306  874.026   44.275  870.042   44.271   29.549   0.7492   29.481   0.7508 0.6748199E-01 1.060671 
1 1 1    9    1   14 o   21.704   0.6185  479.578   25.103  494.986   30.767  448.900   43.414   22.239   0.6917   21.168   1.0254 1.070877 1.236946 
1 1 1    9    1   15 o   57.250   1.0486  3288.97  120.043  3209.67  169.754  3368.29  169.778   56.557   1.5007   57.943   1.4651 -1.385319 2.097275 
1 1 1    9    1   16 o   10.185   0.7997  104.474   16.123  122.588   22.942   86.795   22.664   11.063   1.0369   9.3062   1.2177 1.756948 1.599338 
1 1 1    9    1   17 o   26.894   0.7416  725.081   39.841  762.842   56.214  686.971   56.473   27.599   1.0184   26.188   1.0782 1.410761 1.483139 
1 1 1    9    1   18 f   45.787   1.2938  2101.56  118.476   0.0000   0.0000  2101.56  118.476  ?   ?    45.787   1.2938      ?      ? 
1 1 1    9    1   19 o   41.205   0.8637  1702.06   71.176  1708.23  100.746  1695.91  100.571   41.279   1.2203   41.130   1.2226 0.1493263 1.727388 
1 1 1    9    1   20 o   26.403   0.7573  697.273   39.875  626.828   55.206  774.112   57.657   25.010   1.1037   27.797   1.0371 -2.786821 1.514510 
1 1 1    9    1   21 o   14.144   0.7105  189.714   18.834  171.971   22.516  231.055   34.369   13.105   0.8591   15.183   1.1318 -2.077901 1.420925 
1 1 1    9    1   22 o   45.019   0.6435  2030.96   57.913  1953.25   81.855  2108.84   81.946   44.155   0.9269   45.883   0.8930 -1.728043 1.287096 
1 1 1    9    1   23 o   28.700   0.5481  824.799   31.459  827.693   44.807  821.985   44.180   28.749   0.7793   28.650   0.7710 0.9888649E-01 1.096239 
1 1 1    9    1   24 o   55.151   0.7274  3050.24   80.215  2979.51  113.335  3121.24  113.549   54.509   1.0396   55.794   1.0176 -1.284626 1.454724 
1 1 1    9    1   25 o   20.481   0.5527  420.449   22.630  408.791   32.139  431.913   31.869   20.198   0.7956   20.763   0.7675 -0.5648365 1.105408 
1 1 1    9    1   26 o   13.970   0.6009  195.742   16.786  200.543   23.742  190.942   23.736   14.142   0.8394   13.798   0.8601 0.3436241 1.201857 
1 1 1    9    1   27 o   26.630   0.5445  711.090   28.998  706.629   41.120  715.504   40.900   26.546   0.7745   26.713   0.7655 -0.1670227 1.088993 
1 1 1    9    1   28 o   13.149   0.6145  173.555   16.157  177.677   23.084  169.596   22.623   13.302   0.8677   12.996   0.8704 0.3061562 1.229021 
1 1 1    9    1   29 o   36.824   0.5902  1361.93   43.463  1371.65   61.554  1352.25   61.379   36.955   0.8328   36.692   0.8364 0.2629509 1.180317 
1 1 1    9    1   30 o   21.603   0.5357  468.431   23.146  470.942   32.901  465.970   32.567   21.660   0.7595   21.546   0.7558 0.1142483 1.071471 
1 1 1    9    1   31 o   29.979   0.6720  905.123   38.067  903.378   65.584  906.009   46.747   29.925   1.0958   30.034   0.7783 -0.1083546 1.344047 
1 1 1    9    1   32 o   13.070   0.6264  172.336   16.321  156.606   23.110  187.989   23.054   12.469   0.9267   13.670   0.8432 -1.200791 1.252895 
1 1 1    9    1   33 o   26.830   0.5430  723.299   29.138  724.758   41.341  721.859   41.074   26.857   0.7697   26.803   0.7662 0.5319595E-01 1.086025 
1 1 1    9    1   34 o   15.544   0.5772  243.181   17.937  252.456   25.560  234.182   25.177   15.837   0.8070   15.251   0.8254 0.5862675 1.154367 
1 1 1    9    1   35 o   37.755   0.5956  1436.38   44.970  1450.04   63.620  1422.75   63.574   37.936   0.8385   37.575   0.8460 0.3611259 1.191127 
1 1 1    9    1   36 o   19.169   0.7746  369.911   29.698  369.911   29.698   0.0000   0.0000   19.169   0.7746  ?   ?       ?      ? 
1 1 1    9    1   37 o   37.820   0.8618  1455.43   65.152  1394.73   91.782  1517.09   92.500   37.014   1.2398   38.626   1.1974 -1.612484 1.723622 
1 1 1    9    1   38 o   6.7288   1.3481   48.775   18.975   47.031   26.829   50.519   26.842   6.6183   1.9166   6.8393   1.8963 -0.2209644 2.696144 
1 1 1    9    1   39 o   7.3183   1.3385   57.996   19.920   46.670   27.573   70.361   28.810   6.5879   1.9530   8.0487   1.8310 -1.460854 2.677081 
1 1 1    9    1   40 o   7.3827   1.8955   59.733   28.132   59.733   28.132   0.0000   0.0000   7.3827   1.8955  ?   ?       ?      ? 
1 1 1    9    1   41 o   3.3981   1.0850 -21.3476   17.089 -48.4933   24.334   5.0668   24.004   2.6628   1.3093   4.1335   1.7304 -1.470701 2.169905 
1 1 1    9    1   42 o   6.2218   1.3656   41.842   19.134   52.783   27.140   31.030   26.979   6.8807   1.9065   5.5630   1.9558 1.317630 2.731265 
1 1 1    9    1   43 o   16.844   0.5821  288.614   19.584  269.657   27.478  308.183   27.919   16.275   0.8442   17.414   0.8016 -1.138987 1.164171 
1 1 1    9    1   44 o   3.4506   1.0107   0.2007   12.437   14.560   17.271 -15.2641   17.924   4.1146   1.5466   2.7866   1.3015 1.327926 2.021312 
1 1 1    9    1   45 o   14.388   0.6068  211.814   17.435  196.391   24.147  228.612   25.201   13.836   0.8726   14.941   0.8434 -1.104368 1.213567 
1 1 1    9    1   46 o   8.8525   0.7959   82.960   13.859  100.163   19.696   66.088   19.505   9.8127   1.0036   7.8923   1.2357 1.920367 1.591897 
1 1 1    9    1   47 o   2.8334   0.9064  -7.2600   11.205  -0.2075   15.838 -14.3258   15.853   3.1065   1.3546   2.5603   1.2047 0.5462539 1.812844 
1 1 1    9    1   48 o   4.5563   1.0230   20.483   12.214   0.9705   17.259   40.059   17.287   3.2547   1.4168   5.8580   1.4761 -2.603290 2.046000 
1 1 1    9    1   49 o   3.4247   1.0003   7.1158   11.205   10.698   15.925   3.6041   15.767   3.6250   1.4501   3.2244   1.3782 0.4005830 2.000587 
1 1 1    9    1   50 o   10.917   0.6813  129.382   14.630  104.197   20.675  154.640   20.705   9.7626   1.0589   12.072   0.8576 -2.309066 1.362596 
1 1 1    9    2    0 o   31.177   0.5173  973.500   32.247  958.059   45.749  988.748   45.462   30.931   0.7395   31.423   0.7234 -0.4924450 1.034506 
1 1 1    9    2    1 o   20.483   0.4689  421.137   19.128  375.475   27.003  467.125   27.099   19.364   0.6972   21.601   0.6273 -2.237183 0.9378578 
1 1 1    9    2    2 o   46.215   0.6378  2140.98   58.951  2151.89   83.203  2129.99   83.536   46.334   0.8979   46.096   0.9061 0.2374535 1.275625 
1 1 1    9    2    3 o   33.166   0.5417  1102.12   35.925  1123.12   50.812  1081.12   50.799   33.482   0.7588   32.849   0.7732 0.6331177 1.083341 
1 1 1    9    2    4 o   27.418   0.5102  753.131   27.978  757.623   39.572  748.640   39.563   27.500   0.7195   27.336   0.7236 0.1638012 1.020440 
1 1 1    9    2    5 o   15.075   0.4681  227.652   14.110  223.441   19.961  231.859   19.948   14.935   0.6683   15.215   0.6555 -0.2792253 0.9361145 
1 1 1    9    2    6 o   29.765   0.5268  887.958   31.352  865.206   44.304  910.779   44.371   29.382   0.7539   30.148   0.7359 -0.7654495 1.053552 
1 1 1    9    2    7 o   35.359   0.5640  1253.44   39.870  1218.66   56.369  1288.26   56.401   34.867   0.8083   35.851   0.7866 -0.9841309 1.127907 
1 1 1    9    2    8 o   11.727   0.4884  137.938   11.429  149.104   16.184  126.828   16.142   12.202   0.6632   11.252   0.7173 0.9497328 0.9768941 
1 1 1    9    2    9 f   27.486   0.5162  757.030   28.361  729.310   40.064  784.875   40.155   26.981   0.7425   27.991   0.7173 -1.010677 1.032336 
1 1 1    9    2   10 o   38.393   0.5876  1477.72   45.106  1521.71   63.729  1433.55   63.851   38.967   0.8177   37.819   0.8442 1.148281 1.175292 
1 1 1    9    2   11 o   3.5424   0.8175   11.997   6.7139   9.6343   9.4946   14.359   9.4953   3.3062   1.1604   3.7787   1.1520 -0.4725671 1.635091 
1 1 1    9    2   12 o   17.130   0.4858  293.800   16.638  285.446   23.530  302.154   23.530   16.887   0.6967   17.374   0.6772 -0.4876556 0.9715682 
1 1 1    9    2   13 o   39.752   0.5978  1582.20   47.529  1574.30   67.154  1590.13   67.278   39.652   0.8468   39.851   0.8441 -0.1990166 1.195655 
1 1 1    9    2   14 o   55.935   0.9087  3177.01   95.228  3254.61  116.678  3022.19  164.806   56.999   1.0235   54.871   1.5018 2.128376 1.817375 
1 1 1    9    2   15 o   20.956   0.7072  440.231   29.606  461.918   41.739  418.273   42.000   21.477   0.9717   20.436   1.0276 1.041534 1.414305 
1 1 1    9    2   16 o   11.705   0.7639  137.356   17.870  141.471   25.048  133.092   25.501   11.884   1.0538   11.526   1.1062 0.3582792 1.527843 
1 1 1    9    2   17 o   64.697   1.1451  4202.35  148.117  4336.60  209.468  4068.09  209.470   65.735   1.5933   63.660   1.6452 2.075081 2.290267 
1 1 1    9    2   18 o   33.262   0.7890  1107.37   52.486   0.0000   0.0000  1107.37   52.486  ?   ?    33.262   0.7890      ?      ? 
1 1 1    9    2   19 o   60.574   1.0917  3684.28  132.240  3758.87  187.097  3609.83  186.934   61.189   1.5288   59.959   1.5589 1.230034 2.183438 
1 1 1    9    2   20 o   5.0445   1.1595   16.364   14.780  -1.6885   18.823   45.394   23.869   3.4822   1.4976   6.6069   1.7705 -3.124727 2.318938 
1 1 1    9    2   21 o   5.3086   1.1637   28.773   13.195   31.955   15.699   21.119   24.353   5.5373   1.4129   5.0800   1.8494 0.4573183 2.327353 
1 1 1    9    2   22 o   41.323   0.6158  1710.49   50.888  1682.47   71.934  1738.56   72.000   40.984   0.8776   41.662   0.8641 -0.6785927 1.231593 
1 1 1    9    2   23 o   14.159   0.5920  200.000   16.731  216.658   24.544  185.541   22.866   14.707   0.8344   13.610   0.8401 1.097233 1.184053 
1 1 1    9    2   24 o   22.190   0.5455  493.192   24.209  499.090   34.212  487.277   34.262   22.323   0.7663   22.057   0.7767 0.2662239 1.091054 
1 1 1    9    2   25 o   31.462   0.5637  991.984   35.455  953.926   49.939  1030.67   50.347   30.852   0.8093   32.072   0.7849 -1.219061 1.127421 
1 1 1    9    2   26 f   54.441   0.7210  2976.12   78.500  2956.78  110.929  2995.53  111.103   54.263   1.0221   54.619   1.0171 -0.3555527 1.441949 
1 1 1    9    2   27 o   23.840   0.5432  569.935   25.900  566.940   36.749  572.890   36.509   23.778   0.7728   23.903   0.7637 -0.1252136 1.086464 
1 1 1    9    2   28 o   14.826   0.5836  220.704   17.300  223.476   24.253  217.831   24.684   14.922   0.8127   14.730   0.8379 0.1913605 1.167257 
1 1 1    9    2   29 o   10.028   0.7146  101.104   14.314   99.216   19.677  103.227   20.860   9.9297   0.9908   10.126   1.0300 -0.1961708 1.429211 
1 1 1    9    2   30 o   13.691   0.6006  188.344   16.445  191.008   23.299  185.700   23.215   13.788   0.8449   13.595   0.8538 0.1936188 1.201191 
1 1 1    9    2   31 o   13.816   0.6002  192.686   16.477  167.340   23.276  218.145   23.328   12.897   0.9024   14.735   0.7916 -1.838452 1.200371 
1 1 1    9    2   32 o   8.2707   1.0045   70.607   15.099   71.133   26.655   70.359   18.323   8.1954   1.6826   8.3460   1.0977 -0.1506271 2.008995 
1 1 1    9    2   33 o   18.230   0.5480  334.045   19.975  342.643   28.279  325.483   28.220   18.466   0.7657   17.995   0.7841 0.4704342 1.095963 
1 1 1    9    2   34 o   8.9519   0.8345   84.615   13.977   59.713   20.019  108.297   19.522   7.5436   1.3777   10.360   0.9422 -2.816547 1.669026 
1 1 1    9    2   35 o   16.112   0.5717  261.364   18.418  252.693   25.816  270.353   26.284   15.839   0.8149   16.385   0.8021 -0.5459709 1.143405 
1 1 1    9    2   36 o   12.878   0.7145  157.903   15.821  149.235   17.994  187.442   33.217   12.179   0.7387   13.577   1.2233 -1.398373 1.429005 
1 1 1    9    2   37 o   12.994   0.8946  172.058   23.213  184.934   33.103  159.602   32.559   13.480   1.2279   12.509   1.3014 0.9706755 1.789241 
1 1 1    9    2   38 o   11.039   0.9923  125.563   21.686  147.239   30.918  104.574   30.425   12.003   1.2879   10.075   1.5098 1.927863 1.984519 
1 1 1    9    2   39 o   8.2847   1.2466   74.212   20.020   72.406   28.533   75.963   28.098   8.1741   1.7945   8.3952   1.7310 -0.2211037 2.493270 
1 1 1    9    2   40 o   9.3379   1.1160   92.404   20.252  100.658   28.168   83.572   29.137   9.8732   1.4265   8.8025   1.7167 1.070651 2.232014 
1 1 1    9    2   41 o   10.062   1.0564  105.410   21.218  113.365   30.142   97.596   29.873   10.452   1.4419   9.6724   1.5442 0.7798862 2.112761 
1 1 1    9    2   42 o   22.662   0.6662  518.486   28.662  507.355   35.206  540.361   49.356   22.371   0.7869   22.953   1.0752 -0.5814819 1.332353 
1 1 1    9    2   43 o   19.817   0.5614  398.970   22.236  419.020   31.699  379.545   31.201   20.313   0.7803   19.322   0.8074 0.9909325 1.122808 
1 1 1    9    2   44 o   5.2647   1.1456   30.325   13.246   29.319   18.966   31.283   18.508   5.1943   1.6357   5.3351   1.6043 -0.1408257 2.291132 
1 1 1    9    2   45 o   7.1201   0.9806   56.872   13.519   78.422   18.962   34.593   19.280   8.6803   1.0922   5.5599   1.6290 3.120445 1.961267 
1 1 1    9    2   46 o   11.043   0.6832  126.599   15.057  136.736   21.425  116.706   21.167   11.494   0.9320   10.592   0.9992 0.9018879 1.366376 
1 1 1    9    2   47 o   9.6794   0.7330   99.310   14.074   85.629   19.925  112.934   19.883   8.9736   1.1102   10.385   0.9573 -1.411576 1.465909 
1 1 1    9    2   48 o   5.0200   1.0981   29.128   12.433   37.081   17.687   21.361   17.480   5.6086   1.5330   4.4313   1.5726 1.177328 2.196146 
1 1 1    9    2   49 o   3.4575   0.9484   2.8790   11.163   23.463   15.909 -17.0821   15.667   4.4957   1.5043   2.4193   1.1554 2.076442 1.896821 
1 1 1    9    2   50 o   3.1556   0.9728   2.1572   11.539   2.5698   15.915   1.6999   16.755   3.1442   1.3646   3.1669   1.3868 -0.2269435E-01 1.945572 
1 1 1    9    3    0 o   26.894   0.4937  724.434   26.551  709.626   37.581  739.193   37.517   26.620   0.7059   27.169   0.6904 -0.5497475 0.9874011 
1 1 1    9    3    1 o   35.403   0.5514  1256.82   38.969  1165.57   54.968  1349.03   55.255   34.107   0.8058   36.698   0.7528 -2.590633 1.102768 
1 1 1    9    3    2 o   51.397   0.6821  2649.50   70.114  2601.33   98.912  2698.14   99.403   50.927   0.9711   51.868   0.9582 -0.9410706 1.364290 
1 1 1    9    3    3 o   38.464   0.5792  1483.09   44.551  1516.61   63.004  1449.57   63.006   38.900   0.8098   38.028   0.8284 0.8714523 1.158483 
1 1 1    9    3    4 o   39.885   0.5934  1594.94   47.338  1589.09   67.064  1600.74   66.830   39.812   0.8423   39.958   0.8363 -0.1464043 1.186897 
1 1 1    9    3    5 o   30.662   0.5304  942.310   32.521  963.795   46.023  920.885   45.960   31.012   0.7420   30.313   0.7581 0.6996250 1.060800 
1 1 1    9    3    6 o   40.469   0.6003  1642.32   48.583  1618.20   68.677  1666.49   68.737   40.171   0.8548   40.767   0.8430 -0.5966072 1.200595 
1 1 1    9    3    7 f   72.329   0.8805  5260.37  127.372  5251.58  180.092  5269.16  180.170   72.269   1.2460   72.390   1.2444 -0.1213837 1.761000 
1 1 1    9    3    8 o   52.056   0.6955  2718.66   72.411  2707.60  102.365  2729.73  102.445   51.950   0.9852   52.162   0.9820 -0.2123947 1.391029 
1 1 1    9    3    9 o   45.320   0.6400  2059.75   58.007  2084.28   81.940  2035.12   82.129   45.591   0.8986   45.049   0.9116 0.5426025 1.280036 
1 1 1    9    3   10 o   6.9092   0.6022   47.903   8.2708   41.283   11.545   54.883   11.854   6.4173   0.8995   7.4011   0.8009 -0.9838161 1.204386 
1 1 1    9    3   11 o   55.025   0.7215  3035.27   79.402  3043.02  112.248  3027.51  112.334   55.095   1.0187   54.954   1.0221 0.1411018 1.443029 
1 1 1    9    3   12 o   31.358   0.5408  984.467   33.916  971.081   47.915  997.908   48.015   31.144   0.7692   31.572   0.7604 -0.4276695 1.081639 
1 1 1    9    3   13 o   50.121   0.6798  2517.07   68.109  2421.39   96.285  2612.89   96.355   49.166   0.9792   51.077   0.9432 -1.910351 1.359598 
1 1 1    9    3   14 o   56.872   0.9054  3247.76   97.035  3257.16  118.873  3229.00  167.987   57.021   1.0424   56.723   1.4808 0.2981949 1.810859 
1 1 1    9    3   15 o   77.943   1.3222  6108.43  206.012  5879.92  291.264  6337.20  291.425   76.476   1.9043   79.410   1.8349 -2.933212 2.644479 
1 1 1    9    3   16 o   36.059   0.8107  1302.92   58.458  1333.77   82.725  1272.15   82.619   36.486   1.1336   35.632   1.1593 0.8543510 1.621487 
1 1 1    9    3   17 o   14.158   1.0272  200.741   29.087   0.0000   0.0000  200.741   29.087  ?   ?    14.158   1.0272      ?      ? 
1 1 1    9    3   18 o   49.789   0.9578  2482.46   95.377   0.0000   0.0000  2482.46   95.377  ?   ?    49.789   0.9578      ?      ? 
1 1 1    9    3   19 o   40.171   0.8555  1618.32   68.700  1567.40   97.295  1668.96   97.019   39.539   1.2304   40.803   1.1889 -1.264397 1.710907 
1 1 1    9    3   20 o   37.983   0.8367  1446.25   63.561  1454.09   89.638  1438.32   90.141   38.087   1.1768   37.879   1.1899 0.2080879 1.673474 
1 1 1    9    3   21 o   38.515   0.7308  1481.30   53.058  1471.14   64.857  1501.86   92.257   38.329   0.8461   38.701   1.1919 -0.3718681 1.461673 
1 1 1    9    3   22 o   39.752   0.6060  1582.76   48.178  1572.69   68.072  1592.86   68.197   39.625   0.8590   39.879   0.8550 -0.2536316 1.211984 
1 1 1    9    3   23 o   45.846   0.6514  2106.24   59.719  2143.01   84.544  2069.63   84.368   46.246   0.9141   45.446   0.9282 0.8000679 1.302744 
1 1 1    9    3   24 o   40.737   0.6165  1663.21   50.213  1713.86   71.003  1612.53   71.021   41.359   0.8584   40.115   0.8852 1.243694 1.233040 
1 1 1    9    3   25 o   8.2397   0.8769   69.917   13.790   87.516   19.733   53.118   19.279   9.3369   1.0567   7.1425   1.3996 2.194422 1.753754 
1 1 1    9    3   26 o   24.035   0.5441  579.255   26.141  560.729   37.036  597.648   36.903   23.650   0.7830   24.419   0.7556 -0.7682285 1.088140 
1 1 1    9    3   27 o   15.201   0.5899  231.773   17.931  228.680   25.109  234.993   25.617   15.097   0.8316   15.304   0.8369 -0.2066784 1.179797 
1 1 1    9    3   28 o   22.767   0.5380  520.172   24.489  507.646   34.690  532.617   34.576   22.493   0.7711   23.041   0.7503 -0.5486393 1.075919 
1 1 1    9    3   29 o   19.542   0.5423  383.325   21.194  384.818   30.111  381.859   29.835   19.579   0.7690   19.504   0.7648 0.7502365E-01 1.084567 
1 1 1    9    3   30 o   30.218   0.5557  916.837   33.581  917.654   47.593  916.028   47.390   30.231   0.7871   30.205   0.7845 0.2637291E-01 1.111301 
1 1 1    9    3   31 o   10.079   0.7047  102.569   14.089   86.296   19.653  119.774   20.208   9.2499   1.0623   10.909   0.9262 -1.658649 1.409421 
1 1 1    9    3   32 o   11.501   0.6404  133.525   14.664  118.813   20.709  148.321   20.767   10.860   0.9535   12.142   0.8552 -1.282634 1.280796 
1 1 1    9    3   33 o   24.888   0.5372  622.763   26.730  601.700   37.846  643.729   37.757   24.466   0.7734   25.311   0.7459 -0.8446426 1.074487 
1 1 1    9    3   34 o   30.688   0.5570  947.675   34.186  960.650   48.506  934.869   48.188   30.898   0.7849   30.479   0.7905 0.4187660 1.114019 
1 1 1    9    3   35 o   32.896   0.6974  1088.97   43.177  1079.91   52.702  1107.45   75.299   32.747   0.8047   33.046   1.1393 -0.2989464 1.394834 
1 1 1    9    3   36 o   17.681   0.6522  318.345   19.828  321.020   22.877  310.269   39.753   17.876   0.6399   17.487   1.1366 0.3884506 1.304364 
1 1 1    9    3   37 f   13.484   0.7585  177.394   19.266  164.898   23.234  204.890   34.465   12.779   0.9091   14.190   1.2144 -1.411429 1.517008 
1 1 1    9    3   38 o   12.372   0.9609  159.500   23.332  130.750   34.005  185.074   32.072   11.266   1.5092   13.478   1.1898 -2.212554 1.921791 
1 1 1    9    3   39 o   25.272   1.1093  650.317   56.071   0.0000   0.0000  650.317   56.071  ?   ?    25.272   1.1093      ?      ? 
1 1 1    9    3   40 o   3.6463   1.1412 -12.2695   17.257   6.8167   24.950 -29.7757   23.895   4.2892   1.7772   3.0034   1.4323 1.285885 2.282477 
1 1 1    9    3   41 o   8.7507   1.2140   83.213   20.477   78.379   29.179   87.904   28.743   8.4712   1.7789   9.0302   1.6524 -0.5589638 2.427925 
1 1 1    9    3   42 o   13.354   0.7578  174.118   19.435  153.523   23.817  215.161   33.622   12.260   0.9713   14.449   1.1635 -2.188479 1.515632 
1 1 1    9    3   43 o   18.411   0.6872  347.241   23.799  347.300   29.118  347.122   41.306   18.489   0.7874   18.334   1.1265 0.1550941 1.374441 
1 1 1    9    3   44 o   9.7779   0.7681   99.764   14.901   87.781   21.408  111.027   20.755   9.1781   1.1663   10.378   1.0000 -1.199589 1.536260 
1 1 1    9    3   45 o   16.385   0.5729  274.574   18.752  258.225   26.325  291.418   26.720   15.881   0.8288   16.889   0.7911 -1.007344 1.145715 
1 1 1    9    3   46 o   16.915   0.5697  293.725   19.274  292.946   27.313  294.498   27.202   16.891   0.8085   16.939   0.8029 -0.4770088E-01 1.139454 
1 1 1    9    3   47 o   7.6318   0.8807   63.752   13.085   70.782   18.633   56.912   18.378   8.1367   1.1450   7.1268   1.3385 1.009965 1.761467 
1 1 1    9    3   48 o   8.1889   0.8342   72.858   13.593   65.486   19.322   80.080   19.124   7.7399   1.2482   8.6379   1.1070 -0.8980637 1.668408 
1 1 1    9    3   49 f   10.985   0.6736  128.911   14.715  144.557   20.896  113.515   20.727   11.688   0.8939   10.281   1.0080 1.407152 1.347247 
1 1 1    9    3   50 o   2.5110   0.8294 -15.2970   10.891   0.0084   15.253 -31.2152   15.555   2.9684   1.3107   2.0536   1.0166 0.9147916 1.658742 
1 1 1    9    4    0 o   48.681   0.6519  2376.56   63.465  2415.64   89.685  2337.35   89.821   49.083   0.9136   48.278   0.9302 0.8043060 1.303855 
1 1 1    9    4    1 o   50.620   0.6721  2570.32   68.037  2523.24   96.069  2617.70   96.369   50.154   0.9577   51.087   0.9432 -0.9325256 1.344200 
1 1 1    9    4    2 o   34.612   0.5482  1200.57   37.951  1201.54   53.537  1199.58   53.806   34.627   0.7731   34.598   0.7776 0.2860260E-01 1.096479 
1 1 1    9    4    3 o   3.9250   0.7369   15.998   5.9832   19.968   8.4255   11.959   8.4981   4.3745   0.9865   3.4755   1.0950 0.8990824 1.473850 
1 1 1    9    4    4 o   42.994   0.6179  1855.57   53.046  1983.62   75.161  1728.49   74.875   44.477   0.8449   41.510   0.9019 2.966541 1.235853 
1 1 1    9    4    5 o   33.867   0.5522  1150.38   37.366  1090.02   52.814  1210.87   52.872   32.975   0.8008   34.759   0.7606 -1.784103 1.104434 
1 1 1    9    4    6 o   8.2465   0.5205   68.144   8.5844   68.436   12.078   67.846   12.203   8.2645   0.7307   8.2286   0.7415 0.3594494E-01 1.041054 
1 1 1    9    4    7 o   23.218   0.4935  540.336   22.889  510.111   32.336  570.690   32.405   22.566   0.7165   23.870   0.6788 -1.304482 0.9869459 
1 1 1    9    4    8 o   31.716   0.5407  1007.98   34.294  1018.12   48.409  997.763   48.591   31.877   0.7593   31.556   0.7699 0.3211746 1.081354 
1 1 1    9    4    9 o   5.9746   0.6611   36.584   7.6101   43.583   10.828   29.752   10.698   6.5945   0.8210   5.3548   1.0364 1.239666 1.322158 
1 1 1    9    4   10 o   40.634   0.6035  1654.69   49.037  1695.24   69.307  1614.04   69.390   41.134   0.8425   40.135   0.8645 0.9993629 1.207074 
1 1 1    9    4   11 o   31.620   0.5417  1001.18   34.253  1020.81   48.467  981.587   48.415   31.930   0.7590   31.310   0.7732 0.6201782 1.083423 
1 1 1    9    4   12 o   15.040   0.4927  226.622   14.806  217.518   21.080  235.489   20.802   14.742   0.7150   15.339   0.6781 -0.5976076 0.9853657 
1 1 1    9    4   13 o   51.206   0.6890  2626.39   70.564  2602.80   99.736  2650.03   99.851   50.976   0.9783   51.437   0.9706 -0.4610367 1.378079 
1 1 1    9    4   14 o   40.984   0.7496  1692.45   57.730  1711.84   70.682  1653.60  100.053   41.351   0.8547   40.616   1.2317 0.7342911 1.499161 
1 1 1    9    4   15 o   37.694   0.8258  1423.74   62.253  1406.37   88.049  1441.10   88.028   37.464   1.1751   37.924   1.1606 -0.4607353 1.651616 
1 1 1    9    4   16 o   93.841   1.5440  8867.88  289.766  8983.28  409.726  8752.40  409.855   94.456   2.1689   93.226   2.1982 1.230408 3.088037 
1 1 1    9    4   17 o   54.210   1.0113  2942.95  109.645   0.0000   0.0000  2942.95  109.645  ?   ?    54.210   1.0113      ?      ? 
1 1 1    9    4   18 o   35.621   0.8100  1270.20   57.708   0.0000   0.0000  1270.20   57.708  ?   ?    35.621   0.8100      ?      ? 
1 1 1    9    4   19 o   49.549   0.9638  2466.09   95.295  2270.36  134.461  2663.62  135.076   47.565   1.4134   51.533   1.3106 -3.967663 1.927545 
1 1 1    9    4   20 o   27.284   0.7630  746.479   41.465  660.287   57.970  836.772   59.333   25.668   1.1292   28.901   1.0265 -3.232927 1.526067 
1 1 1    9    4   21 o   33.197   0.6813  1080.21   42.886  1032.33   52.312  1178.34   74.892   32.108   0.8146   34.285   1.0922 -2.177212 1.362521 
1 1 1    9    4   22 o   23.600   0.6769  569.344   29.981  592.675   36.963  524.474   51.259   24.329   0.7596   22.870   1.1207 1.459713 1.353863 
1 1 1    9    4   23 f   55.253   0.7274  3061.77   80.353  3167.68  113.726  2956.20  113.548   56.210   1.0116   54.296   1.0456 1.913559 1.454887 
1 1 1    9    4   24 o   39.318   0.6063  1549.18   47.673  1574.95   67.313  1523.25   67.528   39.647   0.8489   38.990   0.8660 0.6576118 1.212657 
1 1 1    9    4   25 o   4.7483   1.1208   21.376   12.550   24.456   17.632   18.213   17.866   4.9683   1.5785   4.5282   1.5916 0.4401402 2.241626 
1 1 1    9    4   26 o   15.196   0.5857  231.561   17.801  229.689   25.065  233.467   25.286   15.134   0.8281   15.258   0.8286 -0.1239338 1.171477 
1 1 1    9    4   27 o   29.377   0.5523  865.713   32.445  878.067   45.794  853.262   45.974   29.588   0.7739   29.166   0.7881 0.4225273 1.104545 
1 1 1    9    4   28 o   23.561   0.5368  556.960   25.292  562.690   35.836  551.273   35.701   23.681   0.7566   23.440   0.7616 0.2419891 1.073522 
1 1 1    9    4   29 o   42.554   0.6284  1820.41   53.476  1836.85   75.512  1803.87   75.741   42.748   0.8832   42.360   0.8940 0.3882256 1.256726 
1 1 1    9    4   30 o   29.083   0.5507  849.199   32.034  859.249   45.429  839.261   45.178   29.255   0.7764   28.912   0.7813 0.3429928 1.101493 
1 1 1    9    4   31 o   31.389   0.5596  990.154   35.132  990.077   49.652  990.230   49.716   31.388   0.7909   31.390   0.7919 -0.2229691E-02 1.119244 
1 1 1    9    4   32 o   13.544   0.5954  184.409   16.124  189.947   23.048  179.101   22.566   13.744   0.8385   13.345   0.8455 0.3987722 1.190783 
1 1 1    9    4   33 o   26.061   0.5440  682.955   28.348  663.749   40.066  702.207   40.115   25.692   0.7797   26.429   0.7589 -0.7376766 1.088088 
1 1 1    9    4   34 o   16.557   0.5682  275.962   18.817  274.889   26.600  277.038   26.622   16.525   0.8049   16.590   0.8024 -0.6481934E-01 1.136479 
1 1 1    9    4   35 o   19.377   0.6142  358.127   20.635  339.185   23.571  420.277   42.696   18.376   0.6414   20.379   1.0476 -2.002911 1.228307 
1 1 1    9    4   36 o   7.9308   1.0723   61.097   15.583   50.174   18.779   85.253   27.927   6.8864   1.4109   8.9752   1.6152 -2.088804 2.144645 
1 1 1    9    4   37 o   9.1463   0.9396   84.678   16.238   83.136   19.862   87.786   28.198   9.0523   1.0971   9.2403   1.5258 -0.1879930 1.879276 
1 1 1    9    4   38 o   26.862   0.7951  734.356   42.586  663.664   59.789  807.150   60.671   25.530   1.1709   28.195   1.0759 -2.664186 1.590206 
1 1 1    9    4   39 o   12.037   0.9406  148.774   22.639  147.823   32.290  149.694   31.749   11.995   1.3460   12.078   1.3143 -0.8315372E-01 1.881242 
1 1 1    9    4   40 f   12.034   0.9495  149.106   22.851  149.949   32.536  148.285   32.100   12.066   1.3482   12.002   1.3373 0.6431866E-01 1.898947 
1 1 1    9    4   41 o   20.882   0.7800  446.019   32.572  456.691   46.125  435.404   46.003   21.137   1.0911   20.628   1.1150 0.5084209 1.560076 
1 1 1    9    4   42 f   23.169   0.6822  556.702   29.534  573.167   36.197  523.907   51.083   23.782   0.7610   22.556   1.1323 1.225555 1.364314 
1 1 1    9    4   43 o   11.389   0.8259  131.331   17.705  125.660   21.467  143.393   31.309   11.074   0.9692   11.703   1.3376 -0.6290379 1.651830 
1 1 1    9    4   44 o   5.0899   1.0468   27.100   12.612   8.7896   18.053   44.559   17.628   3.8152   1.5376   6.3646   1.4208 -2.549427 2.093578 
1 1 1    9    4   45 o   6.9782   0.9827   53.509   13.398   38.851   18.841   68.505   19.056   5.8759   1.5723   8.0806   1.1791 -2.204753 1.965338 
1 1 1    9    4   46 o   12.073   0.6709  151.503   16.121  134.103   22.665  169.319   22.935   11.346   0.9988   12.799   0.8960 -1.453162 1.341769 
1 1 1    9    4   47 o   11.448   0.6676  137.380   15.264  128.218   21.408  146.855   21.770   11.045   0.9691   11.850   0.9186 -0.8047009 1.335274 
1 1 1    9    4   48 o   3.5109   0.9613   3.3894   11.285   23.094   16.139 -15.4621   15.786   4.5232   1.5152   2.4986   1.1837 2.024518 1.922694 
1 1 1    9    4   49 o   3.3675   0.9857   3.7285   11.584   16.270   16.529  -8.3765   16.239   3.9879   1.5098   2.7471   1.2677 1.240785 1.971433 
1 1 1    9    4   50 f   7.2340   0.9098   60.454   12.820   68.563   18.457   52.895   17.821   7.8153   1.1808   6.6527   1.3844 1.162636 1.819634 
1 1 1    9    5    0 o   30.910   0.5160  957.289   31.895  931.349   44.959  983.571   45.254   30.488   0.7373   31.332   0.7222 -0.8443565 1.032078 
1 1 1    9    5    1 o   9.8400   0.4896   97.251   9.5524  113.786   13.687   81.546   13.338   10.659   0.6420   9.0211   0.7393 1.637815 0.9791592 
1 1 1    9    5    2 o   26.237   0.4949  689.630   25.969  677.029   36.606  702.397   36.846   25.995   0.7041   26.478   0.6958 -0.4831276 0.9898775 
1 1 1    9    5    3 o   32.147   0.5363  1035.73   34.480  1034.26   48.708  1037.21   48.815   32.124   0.7581   32.170   0.7587 -0.4576111E-01 1.072567 
1 1 1    9    5    4 o   54.202   0.7112  2949.54   77.090  2901.65  109.137  2997.23  108.905   53.761   1.0150   54.643   0.9965 -0.8821449 1.422429 
1 1 1    9    5    5 o   16.024   0.4711  257.240   15.096  263.534   21.328  250.922   21.368   16.221   0.6574   15.827   0.6750 0.3935633 0.9422823 
1 1 1    9    5    6 o   34.616   0.5577  1201.22   38.594  1159.97   54.594  1242.42   54.566   34.021   0.8024   35.212   0.7748 -1.190907 1.115400 
1 1 1    9    5    7 o   27.172   0.5127  739.649   27.860  727.287   39.316  752.117   39.484   26.944   0.7296   27.401   0.7205 -0.4566765 1.025385 
1 1 1    9    5    8 o   23.852   0.4989  569.955   23.788  548.991   33.543  591.170   33.742   23.410   0.7164   24.294   0.6944 -0.8839321 0.9977457 
1 1 1    9    5    9 o   22.935   0.4955  527.239   22.702  556.377   32.058  497.931   32.152   23.572   0.6800   22.297   0.7210 1.274260 0.9910712 
1 1 1    9    5   10 o   22.716   0.4967  516.658   22.566  521.994   31.837  511.271   31.990   22.834   0.6971   22.598   0.7078 0.2361507 0.9934726 
1 1 1    9    5   11 o   17.158   0.4856  294.696   16.661  299.956   23.517  289.395   23.608   17.311   0.6792   17.004   0.6942 0.3078365 0.9712310 
1 1 1    9    5   12 o   61.036   0.7750  3733.80   94.590  3642.56  133.711  3825.21  133.829   60.288   1.1089   61.784   1.0830 -1.496098 1.550061 
1 1 1    9    5   13 o   62.037   0.7840  3856.43   97.273  3886.38  137.533  3826.45  137.595   62.278   1.1042   61.795   1.1133 0.4830818 1.568028 
1 1 1    9    5   14 o   22.063   0.6144  488.237   25.492  489.991   31.167  484.693   44.305   22.128   0.7043   21.999   1.0070 0.1284428 1.228805 
1 1 1    9    5   15 o   38.420   0.7120  1460.91   51.836  1425.36   63.447  1532.28   89.894   37.734   0.8407   39.106   1.1494 -1.371983 1.424017 
1 1 1    9    5   16 o   10.486   0.8131  111.103   16.833  131.491   23.805   90.712   23.806   11.458   1.0388   9.5137   1.2511 1.944448 1.626157 
1 1 1    9    5   17 o   32.080   0.7749  1029.99   49.716   0.0000   0.0000  1029.99   49.716  ?   ?    32.080   0.7749      ?      ? 
1 1 1    9    5   18 o   48.065   0.9381  2313.64   90.176   0.0000   0.0000  2313.64   90.176  ?   ?    48.065   0.9381      ?      ? 
1 1 1    9    5   19 o   17.821   0.7508  318.491   26.707  323.113   36.806  313.352   38.813   17.959   1.0247   17.683   1.0975 0.2757339 1.501510 
1 1 1    9    5   20 o   44.219   0.7674  1931.59   64.238  1875.88   78.466  2044.82  111.862   43.280   0.9065   45.158   1.2386 -1.878323 1.534850 
1 1 1    9    5   21 o   42.516   0.7393  1755.02   59.827  1638.20   72.985  1994.31  104.455   40.440   0.9024   44.593   1.1712 -4.152988 1.478529 
1 1 1    9    5   22 o   91.951   1.2973  8437.86  225.944  8269.39  276.787  8774.34  391.166   90.696   1.5259   93.205   2.0984 -2.509315 2.594553 
1 1 1    9    5   23 o   40.927   0.6172  1678.31   50.517  1698.02   71.522  1658.68   71.361   41.167   0.8687   40.687   0.8770 0.4803276 1.234361 
1 1 1    9    5   24 o   19.564   0.5435  383.212   21.253  402.862   30.403  364.432   29.721   20.055   0.7580   19.073   0.7791 0.9814091 1.087010 
1 1 1    9    5   25 o   40.993   0.6171  1685.34   50.588  1656.59   71.369  1714.37   71.718   40.641   0.8780   41.345   0.8673 -0.7042198 1.234174 
1 1 1    9    5   26 o   27.357   0.5441  750.357   29.767  759.069   42.092  741.641   42.103   27.516   0.7649   27.198   0.7740 0.3185463 1.088160 
1 1 1    9    5   27 o   20.316   0.5431  414.149   22.044  392.291   31.082  436.271   31.270   19.775   0.7859   20.857   0.7496 -1.082039 1.086102 
1 1 1    9    5   28 o   12.278   0.6339  151.493   15.557  145.204   21.927  157.868   22.075   12.020   0.9121   12.535   0.8805 -0.5153570 1.267771 
1 1 1    9    5   29 o   33.503   0.5695  1127.45   38.156  1103.16   53.895  1151.86   54.026   33.140   0.8131   33.867   0.7976 -0.7264633 1.139034 
1 1 1    9    5   30 o   19.807   0.5438  394.053   21.533  404.480   30.289  383.397   30.619   20.073   0.7545   19.540   0.7835 0.5330906 1.087689 
1 1 1    9    5   31 o   19.383   0.5423  377.516   21.021  373.466   29.702  381.579   29.754   19.278   0.7703   19.487   0.7634 -0.2091331 1.084547 
1 1 1    9    5   32 o   13.311   0.6113  178.214   16.268  178.822   22.746  177.578   23.276   13.335   0.8529   13.286   0.8759 0.4850292E-01 1.222568 
1 1 1    9    5   33 o   26.236   0.5422  692.633   28.418  650.345   40.046  735.531   40.334   25.425   0.7875   27.048   0.7456 -1.622353 1.084490 
1 1 1    9    5   34 f   18.592   0.6726  348.958   23.628  349.047   29.016  348.781   40.709   18.624   0.7790   18.560   1.0967 0.6418419E-01 1.345183 
1 1 1    9    5   35 o   34.790   0.6791  1225.99   40.445  1229.21   46.500  1216.00   81.966   34.975   0.6648   34.605   1.1843 0.3701553 1.358123 
1 1 1    9    5   36 o   12.815   0.8819  165.694   22.602  165.694   22.602   0.0000   0.0000   12.815   0.8819  ?   ?       ?      ? 
1 1 1    9    5   37 o   27.183   0.7753  744.383   42.152  744.383   42.152   0.0000   0.0000   27.183   0.7753  ?   ?       ?      ? 
1 1 1    9    5   38 o   8.2337   1.2121   72.466   19.835  103.715   28.666   43.763   27.474   10.048   1.4264   6.4191   1.9601 3.629177 2.424191 
1 1 1    9    5   39 f   7.6191   1.3233   63.997   20.273   77.517   28.214   49.565   29.150   8.4747   1.7233   6.7636   2.0088 1.711165 2.646660 
1 1 1    9    5   40 o   15.947   0.8401  262.092   26.598  282.582   36.526  238.961   38.808   16.642   1.0974   15.252   1.2722 1.390356 1.680134 
1 1 1    9    5   41 o   16.024   1.1787  263.621   37.774  263.621   37.774   0.0000   0.0000   16.024   1.1787  ?   ?       ?      ? 
1 1 1    9    5   42 o   9.0480   1.0330   88.332   17.196   91.129   21.384   83.212   28.931   9.4030   1.1371   8.6931   1.7249 0.7099104 2.065964 
1 1 1    9    5   43 o   7.2855   1.1598   51.538   16.010   34.612   19.348   88.298   28.513   5.6119   1.6283   8.9591   1.6522 -3.347243 2.319694 
1 1 1    9    5   44 o   6.5974   1.0046   47.252   13.189   60.280   18.991   35.113   18.330   7.5768   1.2532   5.6179   1.5704 1.958921 2.009150 
1 1 1    9    5   45 o   14.006   0.6201  201.869   17.347  191.204   24.652  212.328   24.414   13.627   0.9045   14.385   0.8486 -0.7578592 1.240246 
1 1 1    9    5   46 o   3.6990   1.0462   8.7169   11.916   3.0600   16.811   14.429   16.893   3.3721   1.4318   4.0260   1.5259 -0.6538286 2.092421 
1 1 1    9    5   47 o   3.3867   0.9868   3.2627   11.459  -7.9200   15.970   15.132   16.453   2.7816   1.2738   3.9917   1.5075 -1.210154 1.973649 
1 1 1    9    5   48 o   7.6356   0.8549   63.594   13.054   64.649   18.493   62.546   18.431   7.7032   1.2004   7.5679   1.2177 0.1353359 1.709857 
1 1 1    9    5   49 o   3.4551   1.0065   8.0103   11.247   9.9663   16.039   6.1183   15.775   3.5706   1.4457   3.3396   1.4007 0.2310519 2.012974 
1 1 1    9    5   50 o   6.7260   0.9621   54.365   12.694   37.200   17.883   71.799   18.022   5.4214   1.5632   8.0306   1.1221 -2.609154 1.924270 
1 1 1    9    6    0 o   31.883   0.5222  1018.87   33.293  1033.91   46.893  1003.59   47.276   32.121   0.7299   31.645   0.7470 0.4761257 1.044397 
1 1 1    9    6    1 o   17.122   0.4584  293.699   15.696  289.582   22.295  297.744   22.102   17.003   0.6556   17.242   0.6409 -0.2385693 0.9168767 
1 1 1    9    6    2 o   7.4068   0.5315   54.985   7.8727   56.250   11.138   53.723   11.129   7.4921   0.7433   7.3215   0.7600 0.1705837 1.063100 
1 1 1    9    6    3 o   30.818   0.5258  951.683   32.405  945.406   45.733  958.011   45.922   30.716   0.7445   30.920   0.7426 -0.2042446 1.051502 
1 1 1    9    6    4 o   39.988   0.5928  1603.03   47.407  1619.26   67.061  1586.82   67.027   40.191   0.8343   39.785   0.8424 0.4056282 1.185577 
1 1 1    9    6    5 o   33.996   0.5507  1158.10   37.445  1163.51   53.072  1152.75   52.838   34.075   0.7788   33.917   0.7789 0.1579666 1.101443 
1 1 1    9    6    6 o   18.675   0.4795  349.288   17.907  347.199   25.195  351.421   25.456   18.619   0.6766   18.732   0.6795 -0.1127319 0.9589065 
1 1 1    9    6    7 o   22.644   0.4914  513.814   22.241  491.151   31.433  536.537   31.474   22.143   0.7098   23.145   0.6799 -1.002102 0.9828863 
1 1 1    9    6    8 o   42.127   0.6142  1778.69   51.744  1787.12   73.082  1770.21   73.272   42.227   0.8653   42.026   0.8717 0.2009697 1.228314 
1 1 1    9    6    9 o   28.503   0.5224  813.655   29.774  833.596   42.095  793.691   42.118   28.853   0.7295   28.153   0.7480 0.7000332 1.044816 
1 1 1    9    6   10 o   51.460   0.6899  2653.28   71.006  2665.65  100.370  2640.90  100.466   51.580   0.9730   51.340   0.9785 0.2405548 1.379857 
1 1 1    9    6   11 o   53.170   0.7052  2832.46   74.980  2891.37  106.005  2773.47  106.070   53.724   0.9866   52.616   1.0080 1.108780 1.410433 
1 1 1    9    6   12 f   61.441   0.7785  3782.83   95.663  3776.02  135.247  3789.64  135.329   61.386   1.1016   61.497   1.1003 -0.1107979 1.556982 
1 1 1    9    6   13 o   55.299   0.8907  3073.69   92.704  3090.10  113.505  3040.81  160.661   55.544   1.0218   55.053   1.4591 0.4907608 1.781322 
1 1 1    9    6   14 o   39.658   0.7297  1568.92   54.643  1556.27   66.886  1594.32   94.749   39.429   0.8482   39.888   1.1877 -0.4589043 1.459469 
1 1 1    9    6   15 o   47.858   0.7985  2266.43   72.415  2208.75   88.622  2382.33  125.619   46.967   0.9435   48.750   1.2884 -1.783157 1.596902 
1 1 1    9    6   16 o   68.378   1.1926  4694.29  163.090  4721.38  230.445  4667.12  230.844   68.577   1.6802   68.180   1.6929 0.3972473 2.385160 
1 1 1    9    6   17 o   20.350   0.7097  414.464   28.886   0.0000   0.0000  414.464   28.886  ?   ?    20.350   0.7097      ?      ? 
1 1 1    9    6   18 o   37.626   0.8285  1417.40   62.348   0.0000   0.0000  1417.40   62.348  ?   ?    37.626   0.8285      ?      ? 
1 1 1    9    6   19 o   44.378   1.2750  1974.91  113.166   0.0000   0.0000  1974.91  113.166  ?   ?    44.378   1.2750      ?      ? 
1 1 1    9    6   20 o   70.172   1.0425  4906.18  138.450  4827.32  169.574  5063.85  239.781   69.379   1.2221   70.965   1.6894 -1.586441 2.085100 
1 1 1    9    6   21 o   97.029   1.3318  9254.32  246.296  8757.37  301.660 10248.01  426.565   93.316   1.6163  100.742   2.1171 -7.426445 2.663588 
1 1 1    9    6   22 f   17.560   0.7147  315.664   23.203  327.175   28.199  291.534   40.829   18.075   0.7801   17.045   1.1977 1.029764 1.429318 
1 1 1    9    6   23 o   47.685   0.6654  2279.27   63.453  2326.49   89.774  2232.13   89.698   48.180   0.9317   47.190   0.9504 0.9893188 1.330868 
1 1 1    9    6   24 o   3.6853   1.0165   5.9445   11.027   15.683   17.061  -1.0436   14.452   4.3090   1.5510   3.0617   1.3144 1.247264 2.032992 
1 1 1    9    6   25 o   30.853   0.5587  954.232   34.472  950.948   48.591  957.561   48.912   30.799   0.7888   30.906   0.7913 -0.1066666 1.117322 
1 1 1    9    6   26 o   22.467   0.5392  506.218   24.210  481.150   34.108  531.673   34.370   21.905   0.7786   23.029   0.7462 -1.123938 1.078435 
1 1 1    9    6   27 o   25.401   0.5407  647.844   27.414  599.469   38.638  696.881   38.902   24.442   0.7904   26.359   0.7379 -1.916969 1.081330 
1 1 1    9    6   28 f   21.740   0.5390  474.249   23.430  461.023   32.913  487.839   33.363   21.432   0.7678   22.048   0.7566 -0.6156654 1.077982 
1 1 1    9    6   29 o   5.6347   1.0428   32.652   12.480   18.364   17.303   48.144   18.017   4.4925   1.5670   6.7769   1.3763 -2.284413 2.085581 
1 1 1    9    6   30 o   14.724   0.5937  217.976   17.475  212.712   24.860  223.117   24.569   14.547   0.8545   14.901   0.8244 -0.3541784 1.187354 
1 1 1    9    6   31 o   13.339   0.6145  179.076   16.393  175.921   23.163  182.243   23.203   13.221   0.8760   13.458   0.8621 -0.2368002 1.229053 
1 1 1    9    6   32 o   31.743   0.5610  1012.57   35.615  1008.75   50.287  1016.41   50.448   31.683   0.7936   31.803   0.7931 -0.1201382 1.121992 
1 1 1    9    6   33 o   8.5335   0.7959   73.743   13.513   64.134   18.797   84.021   19.440   7.9526   1.1818   9.1143   1.0664 -1.161622 1.591829 
1 1 1    9    6   34 o   9.2283   0.8207   73.069   13.544   58.867   15.486  119.271   27.931   7.6308   1.0147   10.826   1.2900 -3.194983 1.641306 
1 1 1    9    6   35 o   10.422   0.7725  104.416   14.350   98.166   16.623  122.703   28.433   9.8691   0.8422   10.975   1.2953 -1.106303 1.545017 
1 1 1    9    6   36 o   26.728   0.6626  712.615   33.439  694.823   40.787  749.093   58.401   26.268   0.7764   27.188   1.0740 -0.9204464 1.325241 
1 1 1    9    6   37 o   4.0410   1.1491   8.9046   13.841   11.203   17.109   4.5512   23.544   3.9729   1.5284   4.1091   1.7164 -0.1362221 2.298258 
1 1 1    9    6   38 o   20.219   1.1093  415.694   44.857   0.0000   0.0000  415.694   44.857  ?   ?    20.219   1.1093      ?      ? 
1 1 1    9    6   39 o   20.893   0.7917  444.923   33.071  440.312   46.067  449.826   47.506   20.785   1.1082   21.000   1.1311 -0.2150974 1.583479 
1 1 1    9    6   40 o   10.017   1.1301  107.029   21.809  124.837   30.678   88.833   31.010   10.989   1.3958   9.0446   1.7776 1.944651 2.260159 
1 1 1    9    6   41 f   7.3638   1.1776   61.188   16.406   67.018   19.929   48.926   28.902   8.0635   1.2357   6.6642   2.0050 1.399221 2.355192 
1 1 1    9    6   42 o   9.6537   0.9161   92.810   17.002   82.790   20.892  112.457   29.256   8.9516   1.1670   10.356   1.4126 -1.404204 1.832245 
1 1 1    9    6   43 o   6.7127   1.1941   51.531   15.607   55.075   19.221   44.672   26.737   7.1215   1.3994   6.3039   1.9351 0.8175316 2.388105 
1 1 1    9    6   44 o   11.629   0.6754  138.968   15.694  146.359   22.752  132.258   21.678   11.923   0.9541   11.334   0.9563 0.5897026 1.350866 
1 1 1    9    6   45 o   13.520   0.6148  187.808   16.602  174.712   23.155  201.662   23.816   13.027   0.8887   14.013   0.8497 -0.9859600 1.229586 
1 1 1    9    6   46 o   4.5570   1.1107   22.074   12.346   24.981   17.105   18.913   17.837   4.7614   1.5585   4.3526   1.5830 0.4087820 2.221445 
1 1 1    9    6   47 o   3.8734   1.0511   13.091   11.555   8.3472   16.064   18.179   16.635   3.5482   1.4431   4.1986   1.5285 -0.6504874 2.102125 
1 1 1    9    6   48 o   5.3724   1.0545   34.048   12.179   22.971   17.204   45.178   17.245   4.5122   1.5632   6.2326   1.4157 -1.720427 2.108953 
1 1 1    9    6   49 o   12.153   0.6447  157.206   15.612  141.204   21.872  173.827   22.291   11.489   0.9519   12.816   0.8696 -1.327573 1.289305 
1 1 1    9    6   50 o   5.7072   1.0441   40.359   12.009   38.546   16.698   42.303   17.285   5.5724   1.4751   5.8420   1.4782 -0.2696099 2.088292 
1 1 1    9    7    0 o   18.576   0.4566  345.953   16.945  362.187   23.845  329.391   24.084   19.018   0.6269   18.135   0.6640 0.8830261 0.9132199 
1 1 1    9    7    1 o   14.884   0.4607  221.976   13.707  214.604   19.458  229.236   19.311   14.638   0.6647   15.130   0.6382 -0.4917192 0.9214266 
1 1 1    9    7    2 o   18.104   0.4652  328.749   16.809  305.624   23.815  351.708   23.729   17.468   0.6817   18.741   0.6331 -1.272821 0.9303060 
1 1 1    9    7    3 f   22.733   0.4836  517.677   21.981  502.463   31.053  532.955   31.118   22.397   0.6932   23.068   0.6745 -0.6705685 0.9672052 
1 1 1    9    7    4 o   32.738   0.5418  1074.22   35.454  1031.95   50.081  1116.68   50.198   32.091   0.7803   33.385   0.7518 -1.293869 1.083539 
1 1 1    9    7    5 o   18.778   0.4763  353.261   17.880  338.470   25.228  368.188   25.344   18.383   0.6862   19.174   0.6609 -0.7911549 0.9526896 
1 1 1    9    7    6 o   19.664   0.4813  387.316   18.924  393.674   26.707  380.904   26.820   19.826   0.6735   19.502   0.6876 0.3248310 0.9625258 
1 1 1    9    7    7 o   45.458   0.6405  2072.88   58.163  1953.00   82.188  2193.15   82.321   44.138   0.9310   46.779   0.8799 -2.641308 1.281039 
1 1 1    9    7    8 o   13.485   0.4824  182.101   13.007  186.539   18.334  177.604   18.455   13.651   0.6716   13.319   0.6928 0.3313856 0.9648651 
1 1 1    9    7    9 o   40.403   0.6013  1634.94   48.581  1599.47   68.626  1670.57   68.782   39.963   0.8586   40.843   0.8420 -0.8798485 1.202591 
1 1 1    9    7   10 o   41.639   0.6108  1736.48   50.856  1773.54   71.812  1699.20   72.031   42.086   0.8532   41.193   0.8743 0.8928108 1.221603 
1 1 1    9    7   11 o   53.875   0.7110  2907.77   76.600  2857.63  108.261  2958.05  108.397   53.410   1.0135   54.341   0.9974 -0.9318199 1.421943 
1 1 1    9    7   12 o   60.820   0.7726  3706.30   93.973  3647.86  132.823  3764.86  132.972   60.340   1.1006   61.301   1.0846 -0.9617310 1.545217 
1 1 1    9    7   13 o   21.480   0.6171  466.715   24.846  476.069   30.415  447.949   43.078   21.811   0.6972   21.149   1.0185 0.6625290 1.234262 
1 1 1    9    7   14 f   15.955   0.6181  256.921   18.481  260.926   22.593  248.821   32.128   16.147   0.6996   15.762   1.0192 0.3853807 1.236164 
1 1 1    9    7   15 o   6.5517   0.8894   43.139   10.920   41.466   13.488   46.323   18.604   6.4345   1.0481   6.6690   1.4372 -0.2345586 1.778790 
1 1 1    9    7   16 o   33.606   1.1187  1131.45   75.189   0.0000   0.0000  1131.45   75.189  ?   ?    33.606   1.1187      ?      ? 
1 1 1    9    7   17 o   36.187   0.8140  1310.94   58.915   0.0000   0.0000  1310.94   58.915  ?   ?    36.187   0.8140      ?      ? 
1 1 1    9    7   18 o   58.834   1.0688  3468.42  125.761   0.0000   0.0000  3468.42  125.761  ?   ?    58.834   1.0688      ?      ? 
1 1 1    9    7   19 o   63.398   1.1285  4028.27  143.085   0.0000   0.0000  4028.27  143.085  ?   ?    63.398   1.1285      ?      ? 
1 1 1    9    7   20 o   18.216   0.6730  333.984   22.299  336.180   26.551  328.728   41.078   18.325   0.7244   18.106   1.1343 0.2187691 1.345942 
1 1 1    9    7   21 o   44.201   0.7592  1910.42   63.759  1811.83   77.828  2111.62  111.180   42.526   0.9151   45.877   1.2117 -3.351349 1.518424 
1 1 1    9    7   22 o   4.1847   1.1718   9.7765   13.923   10.567   16.982   8.1563   24.318   3.9706   1.5239   4.3988   1.7805 -0.4281883 2.343547 
1 1 1    9    7   23 o   15.281   0.5726  234.191   17.471  228.577   25.260  239.340   24.189   15.104   0.8362   15.458   0.7824 -0.3533249 1.145157 
1 1 1    9    7   24 o   60.366   0.7723  3660.42   93.241  3705.57  131.759  3615.13  131.966   60.741   1.0846   59.991   1.0999 0.7495499 1.544698 
1 1 1    9    7   25 o   21.507   0.5443  463.940   23.393  443.452   33.104  484.377   33.063   21.031   0.7870   21.983   0.7520 -0.9514999 1.088537 
1 1 1    9    7   26 o   52.011   0.7016  2719.23   72.944  2813.93  103.051  2624.13  103.265   52.924   0.9736   51.099   1.0104 1.825111 1.403162 
1 1 1    9    7   27 o   16.954   0.5639  288.474   19.112  277.277   26.859  299.958   27.202   16.620   0.8080   17.288   0.7867 -0.6680965 1.127760 
1 1 1    9    7   28 o   16.258   0.5712  265.356   18.557  279.964   26.514  251.327   25.983   16.698   0.7939   15.818   0.8213 0.8792992 1.142300 
1 1 1    9    7   29 o   26.372   0.5399  698.500   28.456  728.589   40.235  668.387   40.251   26.943   0.7467   25.802   0.7800 1.141426 1.079774 
1 1 1    9    7   30 o   12.479   0.6270  157.118   15.593  143.410   22.195  170.480   21.912   11.936   0.9297   13.022   0.8414 -1.085588 1.253931 
1 1 1    9    7   31 o   27.691   0.5445  770.612   30.151  759.377   42.731  781.752   42.550   27.488   0.7773   27.893   0.7627 -0.4045925 1.088996 
1 1 1    9    7   32 o   20.995   0.5382  442.922   22.595  432.862   31.818  453.156   32.091   20.753   0.7666   21.236   0.7556 -0.4824104 1.076359 
1 1 1    9    7   33 o   8.0935   0.9412   62.283   13.055   56.829   14.964   79.658   26.710   7.5008   0.9975   8.6863   1.5963 -1.185503 1.882345 
1 1 1    9    7   34 o   14.230   0.7090  208.804   17.143  212.677   19.724  196.845   34.658   14.547   0.6779   13.914   1.2455 0.6336088 1.418035 
1 1 1    9    7   35 o   7.0104   1.0656   59.025   13.187   67.769   15.342   34.285   25.806   8.1919   0.9364   5.8289   1.9146 2.363019 2.131287 
1 1 1    9    7   36 o   14.866   0.7350  223.690   20.510  223.458   25.020  224.163   35.810   14.887   0.8403   14.846   1.2061 0.4114819E-01 1.469957 
1 1 1    9    7   37 o   15.140   0.8729  233.589   26.406  247.952   37.922  220.071   36.791   15.595   1.2158   14.684   1.2528 0.9115915 1.745753 
1 1 1    9    7   38 o   16.167   0.8378  266.696   26.977  236.321   37.685  298.621   38.634   15.207   1.2391   17.126   1.1279 -1.918826 1.675574 
1 1 1    9    7   39 o   6.6739   1.3431   47.661   19.054   60.521   27.821   36.301   26.149   7.4355   1.8720   5.9123   1.9265 1.523174 2.686265 
1 1 1    9    7   40 o   8.6800   1.2386   81.878   20.759   77.897   29.061   86.026   29.664   8.4511   1.7758   8.9089   1.7272 -0.4578438 2.477219 
1 1 1    9    7   41 o   4.3347   1.2098   9.8550   14.785   3.5681   17.977   23.001   25.994   3.5761   1.4973   5.0933   1.9007 -1.517189 2.419626 
1 1 1    9    7   42 o   6.5681   1.2161   46.414   15.553   42.636   19.164   53.707   26.623   6.2285   1.5457   6.9078   1.8778 -0.6793423 2.432101 
1 1 1    9    7   43 o   13.115   0.8320  192.808   19.629  220.097   24.287  141.410   33.332   14.688   0.8268   11.541   1.4440 3.146646 1.663938 
1 1 1    9    7   44 o   8.7408   0.9870   77.105   16.373   60.735   20.364  107.032   27.535   7.4451   1.4194   10.037   1.3717 -2.591494 1.973914 
1 1 1    9    7   45 o   10.444   0.7121  113.681   14.798  100.834   20.909  126.572   20.945   9.8284   1.0637   11.060   0.9469 -1.231473 1.424113 
1 1 1    9    7   46 o   4.3351   1.1041   19.163   12.241   17.848   17.615   20.390   17.024   4.2593   1.5695   4.4110   1.5534 -0.1517229 2.208191 
1 1 1    9    7   47 o   2.5550   0.8361 -17.1823   10.887 -35.6964   15.377   1.4282   15.417   1.9827   0.9865   3.1272   1.3501 -1.144433 1.672138 
1 1 1    9    7   48 o   11.533   0.6735  142.428   15.325  165.125   21.448  118.758   21.903   12.546   0.8548   10.521   1.0409 2.024486 1.346935 
1 1 1    9    7   49 o   9.3751   0.7407   95.659   13.827   85.594   19.455  105.933   19.657   8.8369   1.1008   9.9133   0.9914 -1.076384 1.481432 
1 1 1    9    8    0 o   23.562   0.4751  556.318   22.355  517.836   31.468  595.527   31.763   22.738   0.6920   24.386   0.6513 -1.648327 0.9502511 
1 1 1    9    8    1 o   39.803   0.5838  1587.99   46.471  1560.40   65.627  1615.74   65.814   39.456   0.8316   40.151   0.8196 -0.6949196 1.167627 
1 1 1    9    8    2 o   51.366   0.6811  2646.86   69.972  2626.73   99.020  2666.93   98.891   51.171   0.9675   51.562   0.9590 -0.3914986 1.362255 
1 1 1    9    8    3 f   20.251   0.4742  410.751   19.207  409.342   27.195  412.154   27.130   20.217   0.6726   20.286   0.6687 -0.6948662E-01 0.9484227 
1 1 1    9    8    4 o   42.400   0.6114  1802.76   51.828  1742.44   73.322  1863.00   73.271   41.689   0.8794   43.111   0.8498 -1.421783 1.222898 
1 1 1    9    8    5 o   51.374   0.6862  2646.84   70.501  2674.53   99.803  2619.26   99.604   51.642   0.9663   51.105   0.9745 0.5376358 1.372362 
1 1 1    9    8    6 o   26.619   0.5088  709.739   27.076  683.969   38.274  735.557   38.309   26.134   0.7323   27.103   0.7067 -0.9689789 1.017677 
1 1 1    9    8    7 o   57.951   0.7452  3366.79   86.368  3366.11  122.172  3367.48  122.116   57.945   1.0542   57.957   1.0535 -0.1189423E-01 1.490373 
1 1 1    9    8    8 o   10.782   0.5095  116.961   10.896   99.590   15.386  134.441   15.434   9.9736   0.7713   11.590   0.6658 -1.616209 1.018978 
1 1 1    9    8    9 o   37.294   0.5785  1392.63   43.140  1363.93   60.938  1421.46   61.081   36.909   0.8255   37.680   0.8105 -0.7712097 1.156908 
1 1 1    9    8   10 o   81.368   0.9656  6641.98  157.135  6661.03  222.129  6622.91  222.315   81.485   1.3630   81.250   1.3681 0.2344818 1.931176 
1 1 1    9    8   11 o   63.580   0.7972  4050.60  101.373  4045.33  143.279  4055.89  143.447   63.538   1.1275   63.621   1.1273 -0.8292007E-01 1.594418 
1 1 1    9    8   12 o   82.497   0.9769  6826.38  161.124  6618.59  227.767  7034.52  227.961   81.237   1.4019   83.758   1.3608 -2.520607 1.953740 
1 1 1    9    8   13 o   24.829   0.6184  610.706   29.088  597.537   35.616  637.087   50.409   24.435   0.7288   25.222   0.9993 -0.7870159 1.236820 
1 1 1    9    8   14 o   43.861   0.7620  1905.81   63.302  1862.73   77.471  1992.36  109.809   43.134   0.8980   44.588   1.2314 -1.453079 1.524049 
1 1 1    9    8   15 o   17.245   0.6389  308.305   20.407  328.455   25.048  268.523   35.194   18.117   0.6913   16.373   1.0747 1.743963 1.277864 
1 1 1    9    8   16 o   14.902   0.7331  222.272   21.850   0.0000   0.0000  222.272   21.850  ?   ?    14.902   0.7331      ?      ? 
1 1 1    9    8   17 o   28.746   0.7533  827.178   43.307   0.0000   0.0000  827.178   43.307  ?   ?    28.746   0.7533      ?      ? 
1 1 1    9    8   18 o   57.761   1.0587  3342.77  122.300   0.0000   0.0000  3342.77  122.300  ?   ?    57.761   1.0587      ?      ? 
1 1 1    9    8   19 o   34.852   0.8106  1216.20   56.499   0.0000   0.0000  1216.20   56.499  ?   ?    34.852   0.8106      ?      ? 
1 1 1    9    8   20 o   34.191   0.6825  1141.79   44.216  1083.61   53.819  1262.60   77.558   32.894   0.8181   35.487   1.0928 -2.592735 1.365046 
1 1 1    9    8   21 o   41.993   0.7515  1750.06   59.765  1713.14   73.162  1824.13  103.617   41.351   0.8846   42.634   1.2152 -1.283115 1.503083 
1 1 1    9    8   22 o   39.707   0.7467  1582.88   55.851  1586.19   68.380  1576.23   96.802   39.789   0.8593   39.626   1.2215 0.1634903 1.493421 
1 1 1    9    8   23 o   22.514   0.5336  507.622   24.024  522.513   34.329  493.330   33.632   22.838   0.7516   22.191   0.7578 0.6472530 1.067294 
1 1 1    9    8   24 o   26.984   0.5410  729.829   29.195  741.699   41.350  718.029   41.227   27.203   0.7600   26.765   0.7702 0.4384098 1.082033 
1 1 1    9    8   25 o   28.147   0.5472  794.387   30.805  796.718   43.415  792.023   43.715   28.189   0.7701   28.105   0.7777 0.8392525E-01 1.094455 
1 1 1    9    8   26 o   32.272   0.5624  1045.32   36.283  1079.36   51.271  1011.17   51.352   32.800   0.7816   31.744   0.8089 1.056675 1.124760 
1 1 1    9    8   27 o   32.858   0.5676  1084.09   37.293  1106.45   52.613  1061.51   52.868   33.200   0.7924   32.515   0.8130 0.6845589 1.135234 
1 1 1    9    8   28 o   28.155   0.5480  796.575   30.805  738.288   43.403  855.738   43.728   27.113   0.8004   29.198   0.7488 -2.084887 1.096073 
1 1 1    9    8   29 o   8.4124   0.8075   71.602   13.516   63.098   19.064   80.195   19.165   7.9046   1.2059   8.9203   1.0742 -1.015753 1.614984 
1 1 1    9    8   30 o   29.669   0.5502  884.974   32.623  845.518   46.097  924.563   46.175   29.003   0.7947   30.335   0.7611 -1.331877 1.100367 
1 1 1    9    8   31 o   30.701   0.5560  947.464   34.112  904.661   48.180  990.490   48.305   30.003   0.8029   31.400   0.7692 -1.397413 1.111913 
1 1 1    9    8   32 o   17.766   0.6715  316.627   22.641  312.927   27.852  323.835   38.876   17.637   0.7896   17.895   1.0863 -0.2573872 1.342906 
1 1 1    9    8   33 o   10.471   0.7686  102.762   14.222   94.427   16.328  128.960   28.947   9.6819   0.8432   11.260   1.2854 -1.578576 1.537272 
1 1 1    9    8   34 o   14.762   0.6571  208.335   16.925  197.110   19.392  244.218   34.673   14.003   0.6924   15.522   1.1169 -1.518792 1.314146 
1 1 1    9    8   35 o   9.5040   1.0397  104.796   16.636  121.109   20.162   69.993   29.449   10.952   0.9205   8.0559   1.8647 2.896162 2.079471 
1 1 1    9    8   36 o   18.727   0.6778  347.855   23.976  334.772   29.181  375.043   42.066   18.226   0.8005   19.227   1.0939 -1.000954 1.355533 
1 1 1    9    8   37 o   21.576   0.7978  474.163   34.363  444.351   48.856  503.351   48.342   20.891   1.1693   22.262   1.0858 -1.371078 1.595667 
1 1 1    9    8   38 o   13.611   0.9051  190.840   24.476  212.090   34.271  168.719   34.968   14.411   1.1891   12.811   1.3648 1.599953 1.810158 
1 1 1    9    8   39 o   12.728   0.9291  166.550   23.580  150.207   32.936  183.735   33.774   12.074   1.3640   13.382   1.2619 -1.308146 1.858187 
1 1 1    9    8   40 o   8.9031   1.2186   88.230   20.973  123.670   29.480   51.906   29.845   10.939   1.3475   6.8674   2.0309 4.071299 2.437291 
1 1 1    9    8   41 o   4.6209   1.2035   19.213   14.947   26.220   18.163   4.5087   26.311   5.0015   1.6035   4.2402   1.7953 0.7613025 2.407093 
1 1 1    9    8   42 o   12.347   0.8164  157.228   18.875  156.370   22.975  159.009   33.103   12.368   0.9288   12.326   1.3428 0.4160500E-01 1.632739 
1 1 1    9    8   43 o   18.426   0.6779  337.448   23.799  312.738   29.055  387.829   41.487   17.499   0.8302   19.353   1.0718 -1.853825 1.355747 
1 1 1    9    8   44 o   4.2286   1.1260   12.960   14.821   27.687   18.129 -16.7213   25.737   5.0379   1.6006   3.4192   1.5841 1.618712 2.251984 
1 1 1    9    8   45 o   9.5982   0.7515   96.868   14.272   81.077   20.140  112.794   20.226   8.7730   1.1479   10.423   0.9702 -1.650438 1.502975 
1 1 1    9    8   46 o   6.8134   0.9688   52.368   12.917   65.483   18.243   39.184   18.292   7.8223   1.1661   5.8045   1.5474 2.017786 1.937624 
1 1 1    9    8   47 o   7.8457   0.9346   70.878   13.657   43.530   19.286   98.381   19.341   6.0556   1.5769   9.6358   1.0036 -3.580258 1.869190 
1 1 1    9    8   48 o   3.9975   1.0376   15.107   11.583   26.032   16.396   4.2197   16.367   4.6959   1.5253   3.2992   1.4070 1.396727 2.075155 
1 1 1    9    8   49 o   2.8473   0.8854  -8.5711   11.099   10.907   15.370 -29.7971   16.045   3.5615   1.4246   2.1330   1.0516 1.428568 1.770712 
1 1 1    9    9    0 o   36.966   0.5561  1369.21   41.112  1352.66   57.922  1386.02   58.362   36.741   0.7883   37.191   0.7846 -0.4507179 1.112194 
1 1 1    9    9    1 o   26.728   0.4953  715.760   26.462  739.371   37.381  692.042   37.466   27.171   0.6879   26.285   0.7127 0.8854885 0.9905134 
1 1 1    9    9    2 o   29.534   0.5150  873.895   30.406  908.281   43.076  839.751   42.925   30.114   0.7152   28.954   0.7413 1.160034 1.030055 
1 1 1    9    9    3 o   40.029   0.5891  1605.54   47.165  1618.33   66.760  1592.79   66.642   40.189   0.8306   39.870   0.8357 0.3189354 1.178277 
1 1 1    9    9    4 o   31.663   0.5339  1004.44   33.789  967.649   47.845  1041.05   47.726   31.083   0.7696   32.242   0.7401 -1.159163 1.067750 
1 1 1    9    9    5 o   63.811   0.7970  4083.96  101.715  4057.18  143.930  4110.68  143.765   63.602   1.1315   64.021   1.1228 -0.4194069 1.594034 
1 1 1    9    9    6 o   32.515   0.5430  1058.59   35.312  1047.99   49.985  1069.14   49.892   32.353   0.7725   32.678   0.7634 -0.3252945 1.086048 
1 1 1    9    9    7 o   85.570   1.0036  7349.93  171.747  7415.97  243.045  7284.06  242.731   85.955   1.4138   85.184   1.4247 0.7703705 2.007157 
1 1 1    9    9    8 o   50.459   0.6802  2550.36   68.639  2517.29   97.067  2583.44   97.073   50.131   0.9681   50.787   0.9557 -0.6555290 1.360381 
1 1 1    9    9    9 o   7.6034   0.5871   57.875   8.9157   61.950   12.726   53.946   12.495   7.8664   0.8089   7.3403   0.8511 0.5261407 1.174158 
1 1 1    9    9   10 o   25.146   0.5078  632.799   25.536  621.144   36.011  644.588   36.217   24.913   0.7228   25.379   0.7135 -0.4660549 1.015627 
1 1 1    9    9   11 o   53.487   0.7078  2865.14   75.708  2827.06  106.980  2903.35  107.155   53.131   1.0068   53.843   0.9951 -0.7129631 1.415532 
1 1 1    9    9   12 o   41.164   0.6093  1697.05   50.133  1764.29   70.866  1629.67   70.933   41.981   0.8440   40.346   0.8790 1.635208 1.218640 
1 1 1    9    9   13 o   46.959   0.8018  2208.60   70.978  2207.42   86.904  2210.96  123.009   46.954   0.9254   46.963   1.3096 -0.8617401E-02 1.603603 
1 1 1    9    9   14 o   16.619   0.6096  274.898   19.150  271.686   23.447  281.335   33.192   16.477   0.7115   16.761   0.9901 -0.2844486 1.219244 
1 1 1    9    9   15 o  100.235   1.4361 10207.67  269.918 10394.13  330.488  9834.11  467.774  101.740   1.6242   98.730   2.3690 3.009575 2.872265 
1 1 1    9    9   16 o   63.420   1.1252  4030.89  142.726   0.0000   0.0000  4030.89  142.726  ?   ?    63.420   1.1252      ?      ? 
1 1 1    9    9   17 o   99.222   1.6179  9889.61  321.063   0.0000   0.0000  9889.61  321.063  ?   ?    99.222   1.6179      ?      ? 
1 1 1    9    9   18 o   19.098   0.7553  365.118   28.851   0.0000   0.0000  365.118   28.851  ?   ?    19.098   0.7553      ?      ? 
1 1 1    9    9   19 o   12.772   0.6880  159.965   16.830  175.379   28.784  151.957   20.747   13.226   1.0882   12.318   0.8421 0.9085255 1.375965 
1 1 1    9    9   20 o   79.532   1.1345  6241.80  171.584  5988.35  210.139  6748.82  297.211   77.221   1.3606   81.844   1.8157 -4.622307 2.268958 
1 1 1    9    9   21 o   10.994   0.8037  107.303   16.385   86.550   19.250  161.869   31.215   9.2905   1.0360   12.698   1.2291 -3.407800 1.607489 
1 1 1    9    9   22 o   50.876   0.8438  2595.67   81.028  2589.71   99.297  2607.54  140.180   50.822   0.9769   50.930   1.3762 -0.1083679 1.687684 
1 1 1    9    9   23 o   48.809   0.8230  2386.77   75.863  2371.40   92.933  2417.48  131.344   48.614   0.9558   49.003   1.3401 -0.3893929 1.646085 
1 1 1    9    9   24 o   14.962   0.5794  223.692   17.288  249.434   25.206  200.828   23.755   15.773   0.7990   14.151   0.8394 1.621889 1.158875 
1 1 1    9    9   25 f   10.457   0.7023  109.882   14.685  108.442   20.849  111.299   20.688   10.388   1.0035   10.525   0.9828 -0.1370087 1.404615 
1 1 1    9    9   26 o   23.056   0.5356  533.221   24.691  518.369   34.655  548.533   35.186   22.730   0.7623   23.383   0.7524 -0.6529884 1.071103 
1 1 1    9    9   27 o   19.754   0.5428  391.734   21.443  394.836   30.210  388.584   30.443   19.833   0.7616   19.674   0.7737 0.1588268 1.085620 
1 1 1    9    9   28 o   45.199   0.6461  2054.17   58.405  2035.12   82.435  2073.37   82.760   44.988   0.9162   45.410   0.9112 -0.4221611 1.292197 
1 1 1    9    9   29 o   29.175   0.5497  855.106   32.053  816.878   45.132  894.010   45.530   28.515   0.7914   29.836   0.7630 -1.320715 1.099301 
1 1 1    9    9   30 o   43.973   0.6390  1946.97   56.194  1914.68   79.393  1979.40   79.547   43.605   0.9104   44.341   0.8970 -0.7353935 1.278035 
1 1 1    9    9   31 o   19.126   0.5445  367.875   20.759  330.648   29.116  406.359   29.604   18.137   0.8027   20.115   0.7359 -1.977770 1.088956 
1 1 1    9    9   32 o   24.241   0.5928  557.558   25.174  524.086   28.868  663.803   51.431   22.847   0.6318   25.635   1.0032 -2.787594 1.185526 
1 1 1    9    9   33 o   9.1349   0.9370   89.992   13.700   93.261   15.685   79.472   28.136   9.6231   0.8150   8.6467   1.6876 0.9764204 1.874056 
1 1 1    9    9   34 o   17.889   0.6799  324.720   22.949  327.686   28.207  318.913   39.470   18.041   0.7818   17.737   1.1127 0.3043709 1.359839 
1 1 1    9    9   35 f   8.0475   1.2140   68.917   19.393   50.116   27.337   87.965   27.516   6.8339   1.9204   9.2612   1.4855 -2.427382 2.427942 
1 1 1    9    9   36 o   12.868   0.8930  168.663   22.935  184.091   33.121  154.449   31.791   13.438   1.2323   12.297   1.2926 1.141102 1.785917 
1 1 1    9    9   37 o   17.786   0.8382  323.526   29.495  383.135   42.212  266.661   41.229   19.419   1.0869   16.152   1.2763 3.266565 1.676338 
1 1 1    9    9   38 o   17.164   0.8179  300.589   28.050  283.372   39.238  318.582   40.113   16.655   1.1780   17.673   1.1349 -1.017820 1.635730 
1 1 1    9    9   39 o   6.5859   1.3757   47.111   19.449   41.974   27.483   52.265   27.527   6.2676   1.9683   6.9043   1.9225 -0.6367035 2.751369 
1 1 1    9    9   40 o   7.3629   1.1429   54.375   15.551   45.217   18.744   74.598   27.854   6.4666   1.4811   8.2592   1.7411 -1.792548 2.285864 
1 1 1    9    9   41 o   13.322   0.7572  169.423   19.303  140.349   23.484  229.985   33.894   11.707   1.0030   14.937   1.1345 -3.230194 1.514324 
1 1 1    9    9   42 o   3.5325   1.4765   4.0354   17.437   4.0354   17.437   0.0000   0.0000   3.5325   1.4765  ?   ?       ?      ? 
1 1 1    9    9   43 o   6.2753   1.2199   43.053   15.323   38.495   19.149   51.169   25.552   5.8691   1.5913   6.6815   1.8493 -0.8124866 2.439711 
1 1 1    9    9   44 o   6.8616   1.0962   59.723   15.300   78.003   18.915   25.135   26.019   8.6471   1.0937   5.0761   1.9002 3.571019 2.192465 
1 1 1    9    9   45 o   5.5652   0.9388   31.031   12.514   63.007   18.436   3.7144   17.040   7.7056   1.1963   3.4249   1.4471 4.280736 1.877539 
1 1 1    9    9   46 o   4.8718   1.1006   27.202   12.129   25.390   17.252   28.973   17.056   4.7364   1.5659   5.0072   1.5470 -0.2708039 2.201193 
1 1 1    9    9   47 o   9.7895   0.7251  101.959   14.191   98.353   19.827  105.747   20.320   9.6085   1.0317   9.9706   1.0190 -0.3620939 1.450126 
1 1 1    9    9   48 o   4.0477   0.9776   14.456   11.305   32.628   15.774  -4.7332   16.209   5.2166   1.4563   2.8788   1.3047 2.337835 1.955274 
1 1 1    9    9   49 o   2.7959   0.8941  -3.7650   10.701  -5.9096   14.806  -1.4195   15.484   2.6741   1.2253   2.9176   1.3025 -0.2435374 1.788249 
1 1 1    9   10    0 f   13.735   0.4548  188.770   12.488  197.390   17.831  180.473   17.495   14.042   0.6349   13.427   0.6515 0.6155529 0.9096754 
1 1 1    9   10    1 o   31.421   0.5238  988.611   32.916  995.872   46.534  981.341   46.568   31.537   0.7378   31.305   0.7438 0.2312603 1.047617 
1 1 1    9   10    2 o   29.465   0.5150  869.239   30.346  886.787   43.024  851.868   42.808   29.761   0.7228   29.169   0.7338 0.5923729 1.030020 
1 1 1    9   10    3 o   31.744   0.5296  1009.02   33.613  1034.74   47.595  983.429   47.478   32.148   0.7402   31.340   0.7575 0.8081474 1.059103 
1 1 1    9   10    4 o   68.007   0.8310  4637.79  113.017  4693.34  159.966  4582.44  159.695   68.414   1.1691   67.599   1.1812 0.8150253 1.661923 
1 1 1    9   10    5 o   63.814   0.7960  4082.15  101.581  4024.60  143.734  4139.58  143.581   63.364   1.1342   64.265   1.1171 -0.9009819 1.591964 
1 1 1    9   10    6 o   87.698   1.0257  7719.77  179.895  7705.41  254.547  7734.10  254.274   87.616   1.4526   87.780   1.4484 -0.1639175 2.051304 
1 1 1    9   10    7 o   60.562   0.7677  3675.21   92.991  3666.40  131.670  3683.98  131.350   60.489   1.0884   60.634   1.0831 -0.1454544 1.535495 
1 1 1    9   10    8 o   45.860   0.6419  2106.13   58.867  2150.20   83.312  2062.19   83.188   46.339   0.8989   45.380   0.9166 0.9594345 1.283817 
1 1 1    9   10    9 o   28.550   0.5233  816.620   29.829  874.717   42.246  758.857   42.124   29.564   0.7145   27.535   0.7649 2.029032 1.046699 
1 1 1    9   10   10 o   26.035   0.5131  678.548   26.701  649.863   37.683  707.471   37.839   25.482   0.7394   26.588   0.7116 -1.106251 1.026175 
1 1 1    9   10   11 o   87.235   1.0230  7633.45  178.473  7668.94  252.319  7597.92  252.478   87.438   1.4428   87.031   1.4505 0.4072113 2.045912 
1 1 1    9   10   12 o   20.136   0.6033  403.117   23.020  397.400   28.244  414.429   39.729   19.928   0.7087   20.344   0.9765 -0.4159260 1.206517 
1 1 1    9   10   13 o   10.184   0.6951  105.294   13.198  107.971   16.102   99.812   23.040   10.387   0.7751   9.9812   1.1541 0.4053020 1.390278 
1 1 1    9   10   14 o   56.767   0.8929  3198.72   95.945  3134.16  117.414  3328.47  166.450   55.935   1.0496   57.598   1.4449 -1.663212 1.785881 
1 1 1    9   10   15 o   79.493   1.1822  6415.54  176.106  6544.25  215.585  6157.42  305.306   80.773   1.3345   78.214   1.9517 2.559387 2.364368 
1 1 1    9   10   16 o   74.080   1.2667  5503.12  187.681   0.0000   0.0000  5503.12  187.681  ?   ?    74.080   1.2667      ?      ? 
1 1 1    9   10   17 o   47.785   0.9352  2286.99   89.374   0.0000   0.0000  2286.99   89.374  ?   ?    47.785   0.9352      ?      ? 
1 1 1    9   10   18 o   42.246   0.8822  1787.67   74.542   0.0000   0.0000  1787.67   74.542  ?   ?    42.246   0.8822      ?      ? 
1 1 1    9   10   19 o   40.991   0.7391  1664.70   57.544  1746.52   99.293  1623.32   70.611   41.726   1.1898   40.256   0.8770 1.469669 1.478134 
1 1 1    9   10   20 o   6.3720   1.2659   42.100   16.460   43.286   20.696   40.059   27.155   6.4335   1.6118   6.3104   1.9524 0.1230569 2.531735 
1 1 1    9   10   21 o   40.583   0.7284  1606.48   56.277  1512.75   68.770  1796.51   97.916   38.854   0.8850   42.311   1.1571 -3.456833 1.456728 
1 1 1    9   10   22 o   9.8965   0.9308  107.740   15.520  118.096   18.504   83.175   28.499   10.854   0.8524   8.9394   1.6550 1.914338 1.861614 
1 1 1    9   10   23 f   30.120   0.6744  910.773   38.316  911.364   46.965  909.594   66.261   30.152   0.7788   30.087   1.1012 0.6551552E-01 1.348726 
1 1 1    9   10   24 o   14.127   0.5767  200.134   16.270  200.760   23.684  199.575   22.388   14.147   0.8371   14.107   0.7935 0.3955078E-01 1.153415 
1 1 1    9   10   25 o   13.960   0.5773  195.574   16.103  195.746   23.285  195.417   22.295   13.965   0.8337   13.955   0.7988 0.9593964E-02 1.154623 
1 1 1    9   10   26 o   6.9941   0.9314   50.779   12.672   59.168   17.798   42.153   18.047   7.6605   1.1617   6.3277   1.4563 1.332753 1.862828 
1 1 1    9   10   27 o   6.2034   1.0009   40.429   12.145   37.332   16.808   43.812   17.567   5.9519   1.4299   6.4549   1.4010 -0.5029130 2.001833 
1 1 1    9   10   28 o   18.395   0.5450  340.005   20.033  327.264   28.523  352.410   28.145   18.052   0.7900   18.737   0.7510 -0.6845093 1.090025 
1 1 1    9   10   29 o   21.674   0.5316  471.997   23.035  457.446   32.540  486.612   32.612   21.338   0.7625   22.010   0.7408 -0.6726246 1.063133 
1 1 1    9   10   30 o   6.6003   0.9512   46.848   12.605   20.288   17.756   73.829   17.896   4.6448   1.5891   8.5558   1.0458 -3.911035 1.902354 
1 1 1    9   10   31 o   25.686   0.6556  653.974   31.743  632.984   38.589  697.896   55.821   25.090   0.7690   26.281   1.0620 -1.190182 1.311207 
1 1 1    9   10   32 o   3.5674   1.0657   1.8237   12.634   1.7136   15.811   2.0182   21.013   3.3255   1.3989   3.8092   1.6081 -0.4837632 2.131416 
1 1 1    9   10   33 o   32.348   0.6906  1043.51   42.059  1017.29   51.152  1098.23   73.901   31.783   0.8047   32.914   1.1227 -1.130955 1.381267 
1 1 1    9   10   34 o   40.930   0.7712  1705.18   58.989  1719.05   71.840  1676.49  103.350   41.285   0.8701   40.574   1.2736 0.7106171 1.542408 
1 1 1    9   10   35 o   10.740   1.0006  118.206   21.435  128.876   30.481  107.766   30.150   11.230   1.3571   10.250   1.4707 0.9799786 2.001139 
1 1 1    9   10   36 o   6.2298   1.2167   38.255   15.030   30.568   18.311   54.124   26.310   5.3896   1.5899   7.0700   1.8421 -1.680428 2.433386 
1 1 1    9   10   37 o   19.377   0.7863  381.720   30.455  367.628   42.239  396.976   43.951   19.005   1.1113   19.749   1.1128 -0.7435646 1.572624 
1 1 1    9   10   38 o   20.612   0.7814  434.089   32.122  450.476   44.378  416.054   46.556   21.039   1.0547   20.185   1.1532 0.8540974 1.562764 
1 1 1    9   10   39 o   8.1061   1.2789   72.157   20.251   81.239   28.575   62.994   28.704   8.6573   1.7110   7.5550   1.9012 1.102236 2.557741 
1 1 1    9   10   40 o   12.388   0.7870  147.091   18.644  124.216   22.668  194.930   32.781   11.021   1.0284   13.755   1.1916 -2.733173 1.574005 
1 1 1    9   10   41 o   17.060   0.7360  310.148   23.131  331.638   28.364  267.477   39.968   18.073   0.7847   16.047   1.2453 2.025417 1.471939 
1 1 1    9   10   42 o   11.354   0.8286  134.395   17.866  135.168   22.125  132.946   30.289   11.472   0.9644   11.236   1.3478 0.2352390 1.657288 
1 1 1    9   10   43 o   9.5691   0.8833   89.122   16.264   68.200   20.068  129.171   27.765   8.0553   1.2456   11.083   1.2526 -3.027608 1.766507 
1 1 1    9   10   44 o   5.8060   1.2009   38.767   14.540   40.707   17.955   35.073   24.782   6.0171   1.4979   5.5949   1.8775 0.4221458 2.401804 
1 1 1    9   10   45 o   15.986   0.5767  263.369   18.434  256.463   25.982  270.369   26.159   15.770   0.8238   16.202   0.8073 -0.4316311 1.153394 
1 1 1    9   10   46 o   5.3380   1.0282   32.721   12.438   50.725   17.466   14.200   17.715   6.6885   1.3522   3.9875   1.5493 2.700971 2.056376 
1 1 1    9   10   47 o   7.9720   0.8925   71.647   13.535   54.870   19.157   88.369   19.125   6.8649   1.4412   9.0791   1.0533 -2.214209 1.785046 
1 1 1    9   10   48 o   3.7607   1.0033   9.5472   11.692   26.764   16.720  -6.9256   16.355   4.7188   1.5407   2.8026   1.2855 1.916231 2.006520 
1 1 1    9   10   49 o   4.6062   1.0799   25.948   11.818   32.476   16.858   19.642   16.571   5.0796   1.5320   4.1328   1.5223 0.9468131 2.159713 
1 1 1    9   11    0 o   8.3280   0.5257   69.551   8.6376   85.205   12.504   55.265   11.946   9.2266   0.6776   7.4294   0.8040 1.797177 1.051424 
1 1 1    9   11    1 o   20.902   0.4689  437.294   19.600  429.522   27.762  445.018   27.676   20.716   0.6700   21.087   0.6562 -0.3707523 0.9378718 
1 1 1    9   11    2 o   20.050   0.4695  402.541   18.789  435.389   26.749  370.547   26.399   20.858   0.6412   19.241   0.6860 1.616837 0.9390070 
1 1 1    9   11    3 o   46.373   0.6385  2154.13   59.201  2091.51   83.793  2216.54   83.654   45.699   0.9168   47.047   0.8890 -1.348198 1.277076 
1 1 1    9   11    4 o   66.226   0.8141  4396.15  107.831  4369.13  152.634  4423.07  152.360   66.022   1.1559   66.430   1.1468 -0.4075241 1.628267 
1 1 1    9   11    5 o   54.284   0.7090  2951.79   76.970  2971.68  108.999  2932.01  108.706   54.467   1.0006   54.101   1.0047 0.3651695 1.417932 
1 1 1    9   11    6 o   36.933   0.5726  1365.64   42.290  1391.07   59.846  1340.27   59.767   37.277   0.8027   36.590   0.8167 0.6875839 1.145154 
1 1 1    9   11    7 o   30.042   0.5300  904.395   31.796  847.671   45.056  960.672   44.878   29.101   0.7741   30.982   0.7243 -1.880846 1.060097 
1 1 1    9   11    8 o   29.131   0.5253  849.439   30.596  873.745   43.284  825.166   43.254   29.548   0.7325   28.714   0.7532 0.8337917 1.050610 
1 1 1    9   11    9 o   22.478   0.4980  505.667   22.385  509.299   31.440  501.932   31.877   22.560   0.6968   22.396   0.7117 0.1640949 0.9960303 
1 1 1    9   11   10 o   7.5043   0.6283   56.742   9.3196   46.530   13.111   67.171   13.250   6.8167   0.9617   8.1919   0.8087 -1.375175 1.256534 
1 1 1    9   11   11 o   25.541   0.5128  652.854   26.189  636.394   36.966  669.442   37.109   25.217   0.7329   25.864   0.7174 -0.6468773 1.025592 
1 1 1    9   11   12 o   41.939   0.7636  1779.66   60.042  1814.48   73.509  1709.88  104.070   42.574   0.8633   41.304   1.2598 1.270275 1.527229 
1 1 1    9   11   13 o   35.221   0.6946  1240.38   46.180  1236.22   56.581  1248.68   79.925   35.142   0.8050   35.301   1.1321 -0.1587448 1.389113 
1 1 1    9   11   14 o  100.649   1.4143 10159.77  268.774 10078.46  329.106 10322.61  465.739  100.159   1.6429  101.139   2.3025 -0.9801178 2.828537 
1 1 1    9   11   15 o   33.348   0.7903  1115.17   52.671  1164.92   74.420  1065.23   74.557   34.096   1.0913   32.601   1.1435 1.494770 1.580700 
1 1 1    9   11   16 o   52.557   0.8546  2757.53   84.797  2805.52  147.089  2733.64  103.779   52.876   1.3909   52.238   0.9933 0.6378479 1.709163 
1 1 1    9   11   17 o   75.740   1.2887  5756.48  195.209   0.0000   0.0000  5756.48  195.209  ?   ?    75.740   1.2887      ?      ? 
1 1 1    9   11   18 o   26.744   0.7600  716.154   40.650   0.0000   0.0000  716.154   40.650  ?   ?    26.744   0.7600      ?      ? 
1 1 1    9   11   19 o   22.408   0.6399  506.801   27.273  491.155   46.026  515.268   33.857   22.133   1.0398   22.684   0.7463 -0.5513096 1.279875 
1 1 1    9   11   20 o   30.807   0.7902  952.152   48.685  947.738   68.836  956.570   68.867   30.736   1.1198   30.879   1.1151 -0.1433105 1.580333 
1 1 1    9   11   21 o   28.605   0.6560  803.797   35.493  771.306   43.210  871.189   62.231   27.746   0.7787   29.464   1.0560 -1.718298 1.312089 
1 1 1    9   11   22 o   17.547   0.6837  317.875   22.101  333.312   26.878  285.639   38.839   18.238   0.7369   16.857   1.1520 1.380215 1.367499 
1 1 1    9   11   23 f   30.118   0.6758  914.239   38.399  921.577   47.160  899.805   66.144   30.318   0.7777   29.918   1.1054 0.3999844 1.351606 
1 1 1    9   11   24 o   8.0416   0.7935   64.999   12.663   65.756   19.187   64.414   16.856   8.0801   1.1873   8.0032   1.0531 0.7681274E-01 1.587020 
1 1 1    9   11   25 o   18.070   0.5507  327.737   19.864  327.042   28.999  328.351   27.265   18.050   0.8033   18.090   0.7536 -0.4019737E-01 1.101439 
1 1 1    9   11   26 o   12.677   0.6356  163.003   15.968  142.895   23.121  181.339   22.080   11.917   0.9701   13.436   0.8216 -1.519399 1.271296 
1 1 1    9   11   27 o   28.621   0.6991  854.910   36.921  741.470   63.973  911.566   45.211   27.106   1.1800   30.137   0.7501 -3.030235 1.398264 
1 1 1    9   11   28 o   22.389   0.6746  518.244   28.049  466.687   48.564  544.052   34.360   21.500   1.1294   23.277   0.7381 -1.777271 1.349163 
1 1 1    9   11   29 o   26.635   0.6651  715.995   33.321  710.729   57.835  718.612   40.767   26.528   1.0901   26.742   0.7622 -0.2142830 1.330158 
1 1 1    9   11   30 o   18.032   0.6492  312.083   22.330  280.388   27.174  377.995   39.187   16.700   0.8136   19.363   1.0119 -2.662172 1.298412 
1 1 1    9   11   31 o   30.500   0.6865  934.233   39.213  925.304   47.626  953.025   69.095   30.325   0.7853   30.675   1.1262 -0.3508301 1.372960 
1 1 1    9   11   32 o   3.7615   1.1065   2.9934   13.242  -0.2118   16.457   8.8796   22.302   3.2895   1.4071   4.2335   1.7081 -0.9440384 2.213016 
1 1 1    9   11   33 o   14.293   0.6649  195.828   16.706  185.256   19.218  228.533   33.800   13.573   0.7079   15.012   1.1258 -1.439030 1.329841 
1 1 1    9   11   34 o   16.545   0.6880  268.189   21.720  249.927   26.569  304.978   37.711   15.744   0.8438   17.346   1.0871 -1.601160 1.376097 
1 1 1    9   11   35 o   10.028   0.8775   98.775   16.904   90.006   20.794  115.862   29.026   9.4154   1.1042   10.640   1.3640 -1.225064 1.754919 
1 1 1    9   11   36 o   25.076   0.6645  625.231   31.371  604.532   38.090  668.881   55.312   24.488   0.7777   25.664   1.0776 -1.175709 1.328960 
1 1 1    9   11   37 o   24.948   0.6719  625.849   31.396  616.313   38.091  646.054   55.445   24.713   0.7707   25.184   1.1008 -0.4708939 1.343768 
1 1 1    9   11   38 o   12.943   0.9301  173.437   23.854  198.650   33.604  147.825   33.869   13.926   1.2065   11.960   1.4159 1.966258 1.860187 
1 1 1    9   11   39 o   10.516   1.0386  115.423   21.734  102.573   30.746  128.256   30.725   9.9057   1.5520   11.127   1.3807 -1.221384 2.077209 
1 1 1    9   11   40 f   17.526   0.7145  317.121   23.198  321.838   28.107  307.043   41.086   17.812   0.7890   17.241   1.1915 0.5705929 1.429070 
1 1 1    9   11   41 o   18.392   0.6931  340.772   24.024  329.291   29.214  364.760   42.225   17.992   0.8118   18.792   1.1235 -0.7995739 1.386106 
1 1 1    9   11   42 o   10.144   0.9076  108.012   17.210  107.755   20.953  108.543   30.172   10.215   1.0256   10.073   1.4976 0.1416893 1.815154 
1 1 1    9   11   43 o   16.835   0.7026  292.822   22.099  292.305   26.869  293.902   38.851   16.913   0.7943   16.758   1.1592 0.1551762 1.405231 
1 1 1    9   11   44 o   4.2972   1.1683   14.726   13.699   10.237   17.096   22.781   22.900   3.7916   1.5071   4.8029   1.7856 -1.011261 2.336631 
1 1 1    9   11   45 o   4.6384   1.0968   23.842   11.965   23.105   17.118   24.546   16.732   4.5883   1.5603   4.6886   1.5417 -0.1003194 2.193511 
1 1 1    9   11   46 o   9.4583   0.7528   95.434   14.239   96.169   20.164   94.702   20.111   9.4962   1.0617   9.4203   1.0674 0.7590389E-01 1.505522 
1 1 1    9   11   47 o   8.6341   0.7941   81.552   13.611   90.553   19.050   72.165   19.453   9.1745   1.0382   8.0938   1.2017 1.080660 1.588102 
1 1 1    9   11   48 o   9.4268   0.7245   96.513   13.651   92.735   19.279  100.311   19.332   9.2270   1.0447   9.6266   1.0041 -0.3995895 1.449029 
1 1 1    9   12    0 o   18.516   0.4594  343.244   16.994  363.827   24.112  322.930   23.954   19.068   0.6323   17.963   0.6667 1.104294 0.9188776 
1 1 1    9   12    1 o   5.3608   0.6819   29.638   7.0448   37.165   10.039   22.335   9.8884   6.0928   0.8238   4.6288   1.0867 1.463973 1.363707 
1 1 1    9   12    2 o   39.565   0.5829  1567.12   46.127  1571.85   65.444  1562.45   65.024   39.624   0.8258   39.505   0.8230 0.1185379 1.165869 
1 1 1    9   12    3 f   14.041   0.4740  197.420   13.303  190.662   18.909  204.044   18.719   13.803   0.6850   14.279   0.6555 -0.4766302 0.9480429 
1 1 1    9   12    4 o   14.461   0.4796  209.340   13.864  201.200   19.598  217.495   19.616   14.179   0.6911   14.743   0.6653 -0.5634241 0.9592687 
1 1 1    9   12    5 o   34.657   0.5530  1202.47   38.299  1265.98   54.399  1140.04   53.931   35.565   0.7648   33.748   0.7990 1.816673 1.106035 
1 1 1    9   12    6 o   91.560   1.0613  8410.98  194.346  8438.98  275.121  8383.09  274.574   91.713   1.4999   91.408   1.5019 0.3046036 2.122611 
1 1 1    9   12    7 o   42.080   0.6113  1772.67   51.445  1791.89   72.864  1753.56   72.646   42.308   0.8611   41.852   0.8679 0.4552879 1.222601 
1 1 1    9   12    8 o   69.429   0.8486  4830.95  117.816  4938.60  166.793  4723.75  166.442   70.202   1.1879   68.655   1.2122 1.547020 1.697211 
1 1 1    9   12    9 o   15.477   0.4970  239.855   15.376  247.398   21.623  232.141   21.869   15.724   0.6876   15.231   0.7179 0.4930143 0.9940978 
1 1 1    9   12   10 o   51.302   0.6890  2635.86   70.673  2568.26   99.955  2703.45   99.938   50.643   0.9868   51.961   0.9617 -1.317554 1.377921 
1 1 1    9   12   11 o   76.153   0.9148  5813.86  139.332  5813.73  197.065  5813.98  197.025   76.152   1.2939   76.154   1.2936 -0.1693726E-02 1.829629 
1 1 1    9   12   12 o   5.5911   0.9069   36.647   10.330   48.719   12.735   13.425   17.663   6.9752   0.9129   4.2070   1.5674 2.768149 1.813896 
1 1 1    9   12   13 o   6.2027   0.9322   40.594   10.826   43.254   13.291   35.352   18.660   6.5709   1.0113   5.8345   1.5662 0.7363849 1.864368 
1 1 1    9   12   14 o   42.568   0.7547  1801.32   60.752  1772.43   74.339  1859.40  105.413   42.072   0.8835   43.065   1.2239 -0.9932098 1.509444 
1 1 1    9   12   15 o   46.379   0.7990  2157.29   69.766  2152.11  121.106  2159.86   85.352   46.320   1.3073   46.439   0.9190 -0.1193924 1.597964 
1 1 1    9   12   16 o   17.768   0.6234  315.572   20.945  318.208   36.147  314.239   25.699   17.819   1.0143   17.717   0.7253 0.1021652 1.246892 
1 1 1    9   12   17 o   61.888   1.1110  3840.52  137.509   0.0000   0.0000  3840.52  137.509  ?   ?    61.888   1.1110      ?      ? 
1 1 1    9   12   18 o   25.974   0.6549  684.444   32.028  650.609   54.882  701.919   39.441   25.471   1.0773   26.476   0.7448 -1.004757 1.309745 
1 1 1    9   12   19 o   60.859   0.9426  3700.29  108.568  3783.77  187.592  3658.24  133.130   61.328   1.5294   60.389   1.1023 0.9389877 1.885231 
1 1 1    9   12   20 o   61.585   0.9452  3762.50  110.413  3971.15  191.291  3658.25  135.210   62.799   1.5230   60.370   1.1198 2.429031 1.890419 
1 1 1    9   12   21 f   29.189   0.6720  854.553   36.975  853.715   45.268  856.233   64.090   29.185   0.7755   29.194   1.0977 -0.9326935E-02 1.343996 
1 1 1    9   12   22 o   35.796   0.7070  1279.03   47.945  1262.97   58.833  1310.79   82.730   35.487   0.8289   36.106   1.1457 -0.6183815 1.414097 
1 1 1    9   12   23 o   41.584   0.8769  1742.71   72.895  1684.65  103.172  1800.58  103.006   40.886   1.2617   42.281   1.2181 -1.394398 1.753757 
1 1 1    9   12   24 o   29.530   0.6642  869.761   36.909  896.080   64.618  857.017   44.965   29.835   1.0829   29.226   0.7693 0.6094704 1.328351 
1 1 1    9   12   25 o   18.521   0.6698  343.481   23.000  349.067   41.284  340.968   27.696   18.611   1.1091   18.432   0.7513 0.1783657 1.339636 
1 1 1    9   12   26 o   19.292   0.7622  375.232   29.393  362.998   41.711  387.299   41.425   18.976   1.0990   19.607   1.0564 -0.6308365 1.524411 
1 1 1    9   12   27 o   32.093   0.7952  1039.00   51.032  1043.73   72.854  1034.44   71.505   32.163   1.1326   32.023   1.1165 0.1393127 1.590359 
1 1 1    9   12   28 o   13.608   0.7316  188.011   18.759  183.225   32.288  190.449   23.048   13.456   1.1998   13.760   0.8375 -0.3046036 1.463205 
1 1 1    9   12   29 o   28.029   0.6257  788.027   35.074  788.027   35.074   0.0000   0.0000   28.029   0.6257  ?   ?       ?      ? 
1 1 1    9   12   30 o   8.4413   0.9178   73.171   13.271   72.782   15.487   74.246   25.744   8.4975   0.9113   8.3851   1.5933 0.1124401 1.835519 
1 1 1    9   12   31 o   21.004   0.6118  435.972   22.220  427.686   25.531  461.848   45.119   20.640   0.6185   21.369   1.0557 -0.7285023 1.223562 
1 1 1    9   12   32 o   16.222   0.6454  262.194   18.047  258.961   20.739  272.280   36.631   16.056   0.6458   16.389   1.1175 -0.3336468 1.290743 
1 1 1    9   12   33 o   10.245   0.8413  112.847   14.253  118.405   16.365   95.385   29.007   10.847   0.7544   9.6438   1.5039 1.202712 1.682511 
1 1 1    9   12   34 o   14.305   0.7567  209.601   19.980  213.311   24.143  201.538   35.594   14.546   0.8299   14.064   1.2655 0.4823847 1.513316 
1 1 1    9   12   35 o   6.3193   1.1494   37.013   14.872   20.374   18.412   68.249   25.227   4.6511   1.6168   7.9875   1.6342 -3.336406 2.298860 
1 1 1    9   12   36 o   10.418   0.8666  110.115   17.014  108.628   20.780  113.137   29.633   10.348   1.0040   10.488   1.4127 -0.1399832 1.733123 
1 1 1    9   12   37 o   15.056   0.8492  231.852   25.567  231.183   35.859  232.543   36.464   15.037   1.1924   15.076   1.2093 -0.3941917E-01 1.698324 
1 1 1    9   12   38 f   8.4406   1.2415   77.570   20.278   82.494   28.751   72.697   28.603   8.7289   1.7081   8.1523   1.8022 0.5765991 2.483045 
1 1 1    9   12   39 o   28.622   0.7130  854.385   37.730  886.763   45.931  787.205   66.162   29.594   0.7760   27.650   1.1964 1.944471 1.426045 
1 1 1    9   12   40 o   12.576   0.7853  157.563   18.812  146.217   22.962  180.719   32.803   11.958   0.9602   13.195   1.2430 -1.237807 1.570653 
1 1 1    9   12   41 o   9.3969   1.0178   99.228   16.695  107.041   20.242   82.607   29.525   10.206   0.9916   8.5876   1.7776 1.618700 2.035506 
1 1 1    9   12   42 o   13.627   0.7660  191.588   19.563  189.461   23.801  196.018   34.345   13.597   0.8752   13.656   1.2574 -0.5906582E-01 1.532046 
1 1 1    9   12   43 o   3.8655   1.1130   8.8181   13.556   13.736   16.919  -0.0002   22.657   4.0113   1.5254   3.7197   1.6211 0.2915897 2.225980 
1 1 1    9   12   44 o   6.6291   1.1544   46.005   14.713   34.315   17.939   70.027   25.716   5.4843   1.5608   7.7738   1.7012 -2.289498 2.308748 
1 1 1    9   12   45 o   10.821   0.8501  127.742   17.150  130.240   20.996  122.732   29.728   11.138   0.9425   10.504   1.4150 0.6338511 1.700209 
1 1 1    9   12   46 o   5.1139   1.1186   30.943   12.650   33.665   17.715   28.110   18.071   5.3245   1.5619   4.9032   1.6017 0.4213657 2.237180 
1 1 1    9   12   47 o   12.015   0.8912  163.553   18.753  166.558   22.060  155.723   35.611   12.546   0.8791   11.484   1.5504 1.062149 1.782331 
1 1 1    9   12   48 o   10.365   0.9530  116.099   19.757  116.099   19.757   0.0000   0.0000   10.365   0.9530  ?   ?       ?      ? 
1 1 1    9   13    0 o   61.322   0.7627  3767.03   93.541  3807.14  132.302  3726.94  132.272   61.649   1.0730   60.995   1.0843 0.6539230 1.525473 
1 1 1    9   13    1 o   80.542   0.9473  6504.33  152.592  6562.21  215.939  6446.60  215.658   80.900   1.3346   80.183   1.3448 0.7174149 1.894623 
1 1 1    9   13    2 o   57.103   0.7297  3265.87   83.333  3282.69  118.112  3249.19  117.593   57.250   1.0315   56.957   1.0323 0.2928963 1.459353 
1 1 1    9   13    3 o   55.016   0.7142  3031.66   78.559  3121.49  111.256  2942.33  110.943   55.830   0.9964   54.202   1.0234 1.628036 1.428348 
1 1 1    9   13    4 o   99.006   1.1331  9839.12  224.367  9894.51  317.497  9783.86  317.109   99.285   1.5989   98.727   1.6060 0.5583420 2.266222 
1 1 1    9   13    5 o   46.738   0.6446  2187.05   60.245  2248.27   85.527  2126.76   84.876   47.387   0.9024   46.088   0.9208 1.299458 1.289280 
1 1 1    9   13    6 f   46.761   0.6455  2189.27   60.351  2248.99   85.637  2130.35   85.066   47.395   0.9034   46.127   0.9221 1.268124 1.290901 
1 1 1    9   13    7 o   82.232   0.9723  6781.36  159.867  6629.16  226.306  6932.98  225.867   81.308   1.3917   83.156   1.3581 -1.847748 1.944514 
1 1 1    9   13    8 o   67.143   0.8277  4516.86  111.154  4522.85  157.361  4510.89  157.029   67.188   1.1711   67.099   1.1701 0.8882904E-01 1.655472 
1 1 1    9   13    9 o   23.956   0.5055  574.445   24.215  585.683   34.175  563.112   34.317   24.192   0.7063   23.721   0.7233 0.4711666 1.010996 
1 1 1    9   13   10 o   24.338   0.5102  593.005   24.817  567.237   35.029  618.970   35.163   23.806   0.7357   24.869   0.7070 -1.062752 1.020329 
1 1 1    9   13   11 o   19.724   0.4987  389.415   19.667  378.414   27.779  400.471   27.849   19.444   0.7143   20.004   0.6961 -0.5590935 0.9974053 
1 1 1    9   13   12 o   20.131   0.6349  419.432   23.688  445.377   29.061  368.063   40.891   21.095   0.6888   19.166   1.0668 1.929310 1.269822 
1 1 1    9   13   13 o   65.525   0.9961  4293.88  123.201  4265.26  150.824  4351.25  213.577   65.234   1.1560   65.815   1.6226 -0.5810776 1.992254 
1 1 1    9   13   14 o   10.218   0.6931  100.268   13.633   89.869   16.782  120.446   23.378   9.4730   0.8858   10.963   1.0662 -1.490137 1.386152 
1 1 1    9   13   15 o   52.879   0.8763  2832.32   86.855  2726.96  150.673  2884.75  106.292   52.104   1.4459   53.654   0.9905 -1.549557 1.752631 
1 1 1    9   13   16 o   47.678   0.8143  2281.74   72.975  2274.48  127.052  2285.31   89.147   47.598   1.3347   47.759   0.9333 -0.1612625 1.628605 
1 1 1    9   13   17 o   6.1907   1.3209   39.952   15.856   0.0000   0.0000   39.952   15.856  ?   ?    6.1907   1.3209      ?      ? 
1 1 1    9   13   18 o   19.546   0.6516  390.226   24.038  359.988   40.658  406.475   29.805   18.945   1.0730   20.147   0.7397 -1.201761 1.303270 
1 1 1    9   13   19 o   48.808   0.8446  2435.01   77.113  2268.48  133.057  2519.24   94.625   47.491   1.4009   50.126   0.9439 -2.635303 1.689186 
1 1 1    9   13   20 o   23.678   0.6531  558.532   29.008  573.716   51.079  551.304   35.243   23.901   1.0686   23.455   0.7513 0.4458160 1.306258 
1 1 1    9   13   21 o   21.798   0.7552  477.465   32.900  452.830   46.279  502.633   46.778   21.228   1.0901   22.369   1.0456 -1.141249 1.510482 
1 1 1    9   13   22 o   22.418   0.7640  506.880   34.124  459.922   48.514  552.864   48.008   21.381   1.1345   23.455   1.0234 -2.074221 1.527921 
1 1 1    9   13   23 o   28.835   0.7675  836.928   44.260  838.538   62.947  835.354   62.245   28.862   1.0905   28.809   1.0803 0.5308533E-01 1.534991 
1 1 1    9   13   24 o   37.220   0.7233  1391.14   50.641  1403.74   88.273  1384.95   61.828   37.305   1.1831   37.135   0.8325 0.1695747 1.446655 
1 1 1    9   13   25 o   35.596   0.5822  1273.84   41.415  1223.94   58.882  1322.69   58.262   34.901   0.8435   36.290   0.8027 -1.388832 1.164446 
1 1 1    9   13   26 o   40.044   0.6097  1611.94   48.813  1570.53   69.118  1653.15   68.945   39.528   0.8743   40.561   0.8499 -1.032131 1.219306 
1 1 1    9   13   27 o   11.181   0.6670  126.282   14.867  118.618   21.442  133.379   20.633   10.849   0.9882   11.512   0.8962 -0.6631250 1.334012 
1 1 1    9   13   28 o   7.0840   1.0540   50.633   14.934   50.633   14.934   0.0000   0.0000   7.0840   1.0540  ?   ?       ?      ? 
1 1 1    9   13   29 o   11.112   0.7031  113.912   14.158  101.260   16.437  150.276   27.867   10.034   0.8191   12.190   1.1430 -2.156222 1.406231 
1 1 1    9   13   30 o   11.721   0.7546  140.123   15.104  141.219   17.369  136.727   30.585   11.851   0.7328   11.591   1.3193 0.2600098 1.509156 
1 1 1    9   13   31 o   3.3473   0.9977   2.5933   10.930   8.5470   12.384 -18.3918   23.250   3.4326   1.3051   3.2621   1.5093 0.1704345 1.995345 
1 1 1    9   13   32 o   15.319   0.6489  229.870   17.504  222.468   20.245  251.789   34.837   14.877   0.6804   15.761   1.1052 -0.8839903 1.297824 
1 1 1    9   13   33 o   4.1879   1.1162   14.266   11.885   17.630   13.530   2.9016   24.869   4.2293   1.3862   4.1464   1.7499 0.8287716E-01 2.232388 
1 1 1    9   13   34 o   16.773   0.6825  278.496   21.683  266.236   26.429  303.741   37.925   16.249   0.8133   17.297   1.0963 -1.047970 1.365033 
1 1 1    9   13   35 o   20.725   0.6786  435.070   26.476  435.546   32.405  434.115   45.919   20.785   0.7795   20.665   1.1110 0.1203346 1.357232 
1 1 1    9   13   36 o   10.774   0.9686  119.504   20.851  121.612   29.033  117.258   29.964   10.880   1.3343   10.668   1.4044 0.2118826 1.937209 
1 1 1    9   13   37 o   12.612   0.9294  164.493   23.200  192.048   32.939  137.367   32.682   13.694   1.2027   11.529   1.4174 2.165102 1.858855 
1 1 1    9   13   38 o   16.345   0.8183  274.987   26.632  293.558   36.900  254.794   38.477   16.946   1.0887   15.743   1.2220 1.202873 1.636660 
1 1 1    9   13   39 o   6.0343   1.2299   36.648   15.214   27.770   18.745   53.783   26.042   5.1267   1.6274   6.9418   1.8444 -1.815017 2.459728 
1 1 1    9   13   40 o   10.872   0.7059  121.375   15.314  112.224   21.632  130.570   21.684   10.450   1.0350   11.293   0.9600 -0.8430882 1.411729 
1 1 1    9   13   41 o   4.6269   1.2113   19.861   14.411   20.905   17.681   17.796   24.873   4.5588   1.5844   4.6951   1.8326 -0.1363139 2.422528 
1 1 1    9   13   42 f   14.411   0.8437  220.992   21.431  225.088   25.179  210.222   40.828   14.822   0.8494   14.001   1.4581 0.8210573 1.687429 
1 1 1    9   13   43 o   11.949   0.8051  150.351   18.066  150.902   22.125  149.249   31.295   12.085   0.9154   11.812   1.3247 0.2725067 1.610180 
1 1 1    9   13   44 o   5.2582   1.5778   31.793   17.917   31.793   17.917   0.0000   0.0000   5.2582   1.5778  ?   ?       ?      ? 
1 1 1    9   13   45 o   10.812   0.9521  123.047   20.588  123.047   20.588   0.0000   0.0000   10.812   0.9521  ?   ?       ?      ? 
1 1 1    9   13   46 o   4.1878   1.5228   18.795   16.504   18.795   16.504   0.0000   0.0000   4.1878   1.5228  ?   ?       ?      ? 
1 1 1    9   13   47 o   7.4675   1.2076   62.175   18.036   62.175   18.036   0.0000   0.0000   7.4675   1.2076  ?   ?       ?      ? 
1 1 1    9   13   48 o   9.0070   1.0543   89.433   18.992   89.433   18.992   0.0000   0.0000   9.0070   1.0543  ?   ?       ?      ? 
1 1 1    9   14    0 o   22.748   0.4690  517.760   21.338  525.020   30.334  510.648   30.022   22.906   0.6621   22.590   0.6645 0.3157387 0.9380722 
1 1 1    9   14    1 o   28.073   0.5033  788.687   28.256  809.461   40.112  768.225   39.809   28.441   0.7052   27.706   0.7184 0.7342739 1.006672 
1 1 1    9   14    2 o   49.417   0.6615  2445.21   65.359  2520.00   92.761  2371.48   92.105   50.168   0.9245   48.666   0.9463 1.502197 1.322942 
1 1 1    9   14    3 o   59.912   0.7555  3595.37   90.514  3662.16  128.303  3529.19  127.711   60.467   1.0609   59.357   1.0758 1.109215 1.510927 
1 1 1    9   14    4 o   23.475   0.4894  551.433   22.973  567.869   32.642  535.304   32.337   23.822   0.6851   23.129   0.6991 0.6934471 0.9788156 
1 1 1    9   14    5 o   91.571   1.0594  8411.47  194.023  8422.08  274.794  8400.93  273.988   91.628   1.4995   91.513   1.4970 0.1146393 2.118842 
1 1 1    9   14    6 o   46.093   0.6404  2126.93   59.021  2192.74   83.861  2062.34   83.081   46.800   0.8960   45.386   0.9153 1.413998 1.280796 
1 1 1    9   14    7 f   26.331   0.5105  693.866   26.883  693.054   38.076  694.674   37.962   26.316   0.7234   26.346   0.7204 -0.3083801E-01 1.020990 
1 1 1    9   14    8 o   58.444   0.7487  3421.78   87.519  3430.50  123.971  3413.13  123.570   58.518   1.0593   58.369   1.0585 0.1482697 1.497495 
1 1 1    9   14    9 o   67.030   0.8272  4503.46  110.892  4550.83  157.089  4456.40  156.562   67.382   1.1657   66.678   1.1740 0.7038803 1.654403 
1 1 1    9   14   10 o   28.993   0.5293  841.417   30.691  856.469   43.510  826.511   43.297   29.251   0.7437   28.735   0.7534 0.5164986 1.058640 
1 1 1    9   14   11 o   91.441   1.2924  8350.53  223.741  8228.46  274.271  8593.36  386.841   90.532   1.5148   92.351   2.0944 -1.819572 2.584775 
1 1 1    9   14   12 o   55.546   0.9184  3167.04   95.115  3308.01  116.693  2887.99  164.178   57.463   1.0154   53.629   1.5307 3.833832 1.836835 
1 1 1    9   14   13 o   24.880   0.6419  627.197   30.110  642.223   37.106  598.229   51.521   25.328   0.7325   24.431   1.0544 0.8970070 1.283862 
1 1 1    9   14   14 o   49.065   0.8203  2402.82   76.072  2379.42   93.183  2449.58  131.717   48.731   0.9561   49.398   1.3332 -0.6671028 1.640612 
1 1 1    9   14   15 o   31.722   0.7748  1007.68   49.156   0.0000   0.0000  1007.68   49.156  ?   ?    31.722   0.7748      ?      ? 
1 1 1    9   14   16 o   26.695   0.7372  713.578   39.357   0.0000   0.0000  713.578   39.357  ?   ?    26.695   0.7372      ?      ? 
1 1 1    9   14   17 o   16.513   0.7635  273.089   25.215   0.0000   0.0000  273.089   25.215  ?   ?    16.513   0.7635      ?      ? 
1 1 1    9   14   18 o   30.992   0.6768  973.847   39.549  930.711   67.677  996.216   48.736   30.450   1.1113   31.534   0.7728 -1.083992 1.353546 
1 1 1    9   14   19 o   34.680   0.7087  1222.48   46.166  1162.42   79.480  1253.06   56.714   34.006   1.1686   35.355   0.8021 -1.349617 1.417391 
1 1 1    9   14   20 o   19.944   0.6763  410.947   24.770  368.856   43.756  430.796   30.048   19.154   1.1422   20.733   0.7246 -1.579090 1.352688 
1 1 1    9   14   21 o   29.961   0.6641  892.038   37.713  872.810   46.208  930.399   65.267   29.501   0.7832   30.420   1.0728 -0.9194088 1.328212 
1 1 1    9   14   22 o   15.115   0.7056  234.801   19.759  244.016   24.077  215.797   34.577   15.595   0.7719   14.634   1.1814 0.9615259 1.411245 
1 1 1    9   14   23 o   17.431   0.6696  305.989   21.988  306.964   26.934  304.042   38.074   17.489   0.7701   17.373   1.0958 0.1156273 1.339291 
1 1 1    9   14   24 o   24.765   0.6614  624.717   30.859  641.173   38.040  593.047   52.773   25.273   0.7526   24.256   1.0878 1.017138 1.322782 
1 1 1    9   14   25 o   53.667   0.7166  2900.22   76.898  2837.87  108.904  2962.21  108.597   53.087   1.0257   54.247   1.0009 -1.159519 1.433171 
1 1 1    9   14   26 o   3.4813   0.9772   2.6057   10.534   15.550   16.614  -6.0953   13.622   4.2507   1.5305   2.7118   1.2153 1.538944 1.954343 
1 1 1    9   14   27 o   23.334   0.6160  544.166   24.912  540.416   28.739  555.503   49.970   23.210   0.6191   23.458   1.0651 -0.2484608 1.231953 
1 1 1    9   14   28 o   7.2535   1.0110   55.163   12.624   55.899   14.649   53.040   24.883   7.4477   0.9835   7.0593   1.7667 0.3883920 2.021955 
1 1 1    9   14   29 o   27.540   0.6130  741.224   29.347  718.817   33.722  811.162   59.577   26.757   0.6301   28.324   1.0517 -1.566301 1.226040 
1 1 1    9   14   30 o   18.744   0.6290  349.790   20.323  345.511   23.352  363.146   41.258   18.549   0.6295   18.939   1.0893 -0.3892288 1.258059 
1 1 1    9   14   31 o   30.307   0.6285  899.201   32.968  873.174   37.814  981.665   67.309   29.483   0.6413   31.132   1.0810 -1.648924 1.256943 
1 1 1    9   14   32 o   10.382   0.7832  103.659   14.158   98.255   16.213  121.019   29.057   9.8744   0.8209   10.891   1.3341 -1.016129 1.566430 
1 1 1    9   14   33 o   3.8199   1.1117   5.3219   13.711   11.682   16.782  -7.4481   23.780   3.9836   1.5182   3.6562   1.6243 0.3273611 2.223356 
1 1 1    9   14   34 o   15.615   0.7007  243.725   20.789  236.758   25.507  257.507   35.877   15.317   0.8327   15.913   1.1273 -0.5967646 1.401440 
1 1 1    9   14   35 o   9.5896   0.9221   93.059   16.462   91.021   19.846   97.556   29.477   9.4646   1.0484   9.7146   1.5172 -0.2499838 1.844181 
1 1 1    9   14   36 o   7.5694   1.1338   68.229   15.757   80.340   18.977   41.339   28.276   8.8829   1.0682   6.2559   2.0002 2.627001 2.267541 
1 1 1    9   14   37 o   10.828   1.0570  126.109   21.423   88.907   30.398  162.816   30.195   9.0558   1.7417   12.600   1.1982 -3.544153 2.114026 
1 1 1    9   14   38 o   13.118   0.9165  179.928   23.587  140.414   33.235  220.030   33.482   11.602   1.4323   14.634   1.1440 -3.031322 1.833047 
1 1 1    9   14   39 o   15.440   0.7822  243.669   22.084  240.860   26.317  250.355   40.603   15.382   0.8555   15.499   1.3099 -0.1169777 1.564484 
1 1 1    9   14   40 o   9.0055   0.8684   85.909   14.880   64.308   20.639  109.289   21.473   7.7127   1.3891   10.298   1.0425 -2.585513 1.736795 
1 1 1    9   14   41 o   8.6935   1.1628   78.870   20.217   78.870   20.217   0.0000   0.0000   8.6935   1.1628  ?   ?       ?      ? 
1 1 1    9   14   42 o   5.8303   1.5305   38.219   18.073   38.219   18.073   0.0000   0.0000   5.8303   1.5305  ?   ?       ?      ? 
1 1 1    9   14   43 o   6.0795   1.4842   41.894   17.890   41.894   17.890   0.0000   0.0000   6.0795   1.4842  ?   ?       ?      ? 
1 1 1    9   14   44 o   6.4644   1.4188   47.841   17.840   47.841   17.840   0.0000   0.0000   6.4644   1.4188  ?   ?       ?      ? 
1 1 1    9   14   45 o   3.7022   1.4887   10.404   16.880   10.404   16.880   0.0000   0.0000   3.7022   1.4887  ?   ?       ?      ? 
1 1 1    9   14   46 o   11.605   0.6749  144.518   15.559  154.326   21.363  133.439   22.706   12.079   0.8843   11.131   1.0199 0.9470587 1.349892 
1 1 1    9   14   47 o   3.8357   1.0297   13.571   11.812   24.574   16.066   0.6241   17.428   4.5087   1.5117   3.1626   1.3985 1.346093 2.059385 
1 1 1    9   15    0 o   99.037   1.1279  9843.53  223.410  9792.88  316.126  9894.07  315.773   98.781   1.6001   99.292   1.5901 -0.5112152 2.255856 
1 1 1    9   15    1 o   45.318   0.6224  2056.73   56.342  2183.16   80.038  1932.55   79.325   46.700   0.8569   43.935   0.9027 2.764584 1.244704 
1 1 1    9   15    2 o   34.869   0.5509  1217.31   38.409  1194.02   54.660  1240.04   53.984   34.539   0.7913   35.199   0.7668 -0.6602325 1.101890 
1 1 1    9   15    3 o   19.306   0.4754  372.773   18.347  390.081   26.250  356.243   25.653   19.744   0.6648   18.868   0.6798 0.8760567 0.9508005 
1 1 1    9   15    4 o  105.428   1.2023 11164.58  253.502 11284.11  358.882 11045.55  358.132  105.993   1.6929  104.863   1.7076 1.130440 2.404583 
1 1 1    9   15    5 o   44.626   0.6269  1993.77   55.948  2025.87   79.523  1962.32   78.727   44.981   0.8840   44.270   0.8892 0.7114639 1.253793 
1 1 1    9   15    6 o   15.626   0.4862  244.495   15.180  258.580   21.533  230.580   21.403   16.074   0.6698   15.179   0.7050 0.8958178 0.9724818 
1 1 1    9   15    7 o   34.787   0.5605  1211.29   38.967  1276.87   55.564  1147.81   54.662   35.715   0.7779   33.860   0.8072 1.854309 1.121001 
1 1 1    9   15    8 o   55.051   0.7194  3036.25   79.203  3016.43  112.370  3055.82  111.653   54.872   1.0239   55.230   1.0108 -0.3583870 1.438803 
1 1 1    9   15    9 o   32.589   0.5505  1063.07   35.878  1071.06   51.045  1055.27   50.439   32.710   0.7803   32.468   0.7767 0.2418480 1.100979 
1 1 1    9   15   10 o   91.226   1.2870  8304.08  221.961  8574.00  385.178  8169.89  271.588   92.244   2.0878   90.208   1.5053 2.035599 2.573915 
1 1 1    9   15   11 o   34.125   0.7917  1167.34   54.032  1166.12   76.735  1168.54   76.095   34.107   1.1249   34.143   1.1144 -0.3617096E-01 1.583439 
1 1 1    9   15   12 o   30.490   0.7662  931.935   46.717  915.080   65.871  948.995   66.268   30.212   1.0901   30.768   1.0769 -0.5556946 1.532363 
1 1 1    9   15   13 o   22.222   0.7198  496.064   31.912  461.293   45.474  529.803   44.794   21.451   1.0599   22.993   0.9741 -1.542233 1.439532 
1 1 1    9   15   14 o   47.526   0.9322  2263.40   88.609   0.0000   0.0000  2263.40   88.609  ?   ?    47.526   0.9322      ?      ? 
1 1 1    9   15   15 o   59.644   1.0796  3568.06  128.783   0.0000   0.0000  3568.06  128.783  ?   ?    59.644   1.0796      ?      ? 
1 1 1    9   15   16 o   49.488   0.9615  2455.05   95.168   0.0000   0.0000  2455.05   95.168  ?   ?    49.488   0.9615      ?      ? 
1 1 1    9   15   17 f   54.970   1.0279  3032.10  113.004   0.0000   0.0000  3032.10  113.004  ?   ?    54.970   1.0279      ?      ? 
1 1 1    9   15   18 o   15.842   0.6321  249.865   19.297  258.690   32.145  244.893   24.128   16.053   1.0012   15.631   0.7718 0.4216442 1.264160 
1 1 1    9   15   19 o   19.226   0.6384  358.975   23.123  406.103   41.216  337.329   27.933   20.108   1.0249   18.344   0.7613 1.763580 1.276710 
1 1 1    9   15   20 o   28.172   0.6588  789.614   34.938  818.573   61.217  775.624   42.548   28.533   1.0727   27.811   0.7649 0.7214527 1.317536 
1 1 1    9   15   21 o   51.947   0.8376  2671.24   82.862  2567.78  101.689  2875.70  142.948   50.532   1.0062   53.362   1.3394 -2.829628 1.675241 
1 1 1    9   15   22 o   25.612   0.6400  647.270   31.292  620.762   38.492  698.934   53.737   24.870   0.7739   26.354   1.0195 -1.484159 1.279972 
1 1 1    9   15   23 o   39.817   0.7317  1579.58   55.307  1543.30   67.866  1651.33   95.434   39.186   0.8659   40.448   1.1797 -1.261623 1.463411 
1 1 1    9   15   24 f   4.0389   1.0952   3.3902   12.664  -7.6102   15.457   25.851   22.088   2.8601   1.2872   5.2177   1.7724 -2.357569 2.190491 
1 1 1    9   15   25 o   18.754   0.5390  352.912   20.175  358.327   29.584  348.204   27.583   18.886   0.7832   18.622   0.7406 0.2641220 1.077946 
1 1 1    9   15   26 o   8.8370   0.8569   85.942   13.236   96.546   16.273   65.210   22.754   9.7973   0.8305   7.8766   1.4991 1.920721 1.713791 
1 1 1    9   15   27 o   14.708   0.6189  197.410   16.610  172.107   19.339  268.543   32.426   13.091   0.7386   16.325   0.9932 -3.233463 1.237728 
1 1 1    9   15   28 o   32.132   0.6367  1015.42   35.600  990.360   40.983  1092.49   71.862   31.404   0.6525   32.860   1.0935 -1.455734 1.273355 
1 1 1    9   15   29 o   21.377   0.5920  436.334   22.197  412.543   25.498  510.780   45.105   20.270   0.6290   22.484   1.0030 -2.214098 1.183933 
1 1 1    9   15   30 o   9.4455   0.7701   74.427   13.097   55.309   15.049  134.087   26.585   7.3952   1.0175   11.496   1.1563 -4.100576 1.540247 
1 1 1    9   15   31 o   14.982   0.6399  211.745   17.026  196.119   19.627  259.258   34.225   13.965   0.7027   15.998   1.0696 -2.033043 1.279820 
1 1 1    9   15   32 o   19.213   0.6395  374.830   20.914  376.820   23.998  368.545   42.644   19.368   0.6195   19.058   1.1188 0.3105068 1.278901 
1 1 1    9   15   33 o   16.660   0.6788  271.036   21.329  252.864   25.772  310.543   38.000   15.833   0.8139   17.488   1.0865 -1.654423 1.357508 
1 1 1    9   15   34 o   9.0473   0.9201   79.314   15.810   70.574   19.128   98.163   28.090   8.3253   1.1488   9.7693   1.4377 -1.443977 1.840279 
1 1 1    9   15   35 f   6.3929   1.1929   39.490   14.974   28.734   18.196   62.053   26.354   5.2337   1.5945   7.5521   1.7748 -2.318393 2.385898 
1 1 1    9   15   36 o   4.6314   1.2165   17.794   14.186   16.912   17.075   19.760   25.490   4.3254   1.5522   4.9374   1.8736 -0.6119447 2.433021 
1 1 1    9   15   37 o   21.577   0.6738  469.504   27.159  461.992   32.874  485.657   48.205   21.373   0.7691   21.782   1.1065 -0.4096565 1.347529 
1 1 1    9   15   38 o   8.6613   1.1640   77.402   20.163   77.402   20.163   0.0000   0.0000   8.6613   1.1640  ?   ?       ?      ? 
1 1 1    9   15   39 o   9.6232   1.0603   95.330   20.407   95.330   20.407   0.0000   0.0000   9.6232   1.0603  ?   ?       ?      ? 
1 1 1    9   15   40 f   7.8358   1.2219   64.245   19.149   64.245   19.149   0.0000   0.0000   7.8358   1.2219  ?   ?       ?      ? 
1 1 1    9   15   41 o   8.4425   1.1495   74.510   19.410   74.510   19.410   0.0000   0.0000   8.4425   1.1495  ?   ?       ?      ? 
1 1 1    9   15   42 f   4.3047   1.5742   17.897   17.673   17.897   17.673   0.0000   0.0000   4.3047   1.5742  ?   ?       ?      ? 
1 1 1    9   15   43 o   4.0947   1.1724   1.6120   13.976  -9.3123   16.216   33.170   27.561   2.7708   1.2743   5.4187   1.9682 -2.647878 2.344703 
1 1 1    9   15   44 o   8.4737   0.9360   75.576   15.234   67.110   18.702   92.267   26.260   7.8767   1.1872   9.0707   1.4475 -1.193951 1.872086 
1 1 1    9   15   45 o   5.4763   1.1842   36.946   13.926   38.537   17.099   33.811   23.998   5.6970   1.4854   5.2556   1.8448 0.4414215 2.368449 
1 1 1    9   15   46 o   6.9853   0.9681   58.791   13.054   75.785   17.917   39.566   19.057   8.3372   1.0746   5.6334   1.6106 2.703772 1.936146 
1 1 1    9   15   47 o   3.0267   0.9372  -2.0169   11.287 -12.7875   15.397   10.492   16.593   2.4842   1.1745   3.5693   1.4609 -1.085171 1.874490 
1 1 1    9   16    0 o   17.267   0.5484  288.364   18.034  330.945   31.509  267.621   21.992   18.181   0.8666   16.353   0.6724 1.827576 1.096841 
1 1 1    9   16    1 o   62.340   0.9471  3911.18  111.283  3858.41  192.200  3937.79  136.488   61.991   1.5502   62.690   1.0886 -0.6983261 1.894262 
1 1 1    9   16    2 o   47.401   0.7784  2234.89   69.745  2302.17  121.049  2201.46   85.332   47.916   1.2631   46.887   0.9100 1.029202 1.556790 
1 1 1    9   16    3 f   33.535   0.5420  1125.44   36.346  1142.56   51.993  1109.08   50.829   33.784   0.7695   33.286   0.7635 0.4982986 1.084009 
1 1 1    9   16    4 o   34.318   0.5491  1178.51   37.670  1233.64   53.800  1125.48   52.762   35.105   0.7663   33.530   0.7868 1.575134 1.098271 
1 1 1    9   16    5 o   68.463   0.8349  4698.40  114.309  4748.69  162.176  4648.74  161.144   68.827   1.1781   68.098   1.1832 0.7288666 1.669704 
1 1 1    9   16    6 o   25.668   0.6192  648.052   29.768  692.749   53.060  627.522   35.960   26.297   1.0089   25.039   0.7181 1.257753 1.238308 
1 1 1    9   16    7 o   37.252   0.6860  1358.65   48.418  1486.66   84.756  1296.63   58.991   38.517   1.1002   35.988   0.8196 2.529118 1.371962 
1 1 1    9   16    8 o   60.355   0.9333  3638.04  106.155  3702.42  184.823  3606.34  129.678   60.721   1.5219   59.990   1.0808 0.7312584 1.866651 
1 1 1    9   16    9 o   45.414   0.7924  2082.94   67.363  2023.34  117.426  2112.17   82.242   44.905   1.3075   45.922   0.8955 -1.016327 1.584722 
1 1 1    9   16   10 o   18.138   0.6365  339.854   21.408  300.979   37.017  359.391   26.242   17.328   1.0681   18.948   0.6925 -1.620285 1.272976 
1 1 1    9   16   11 o   74.807   1.2767  5636.39  190.965  5811.27  270.863  5463.55  269.275   75.968   1.7828   73.647   1.8282 2.320984 2.553498 
1 1 1    9   16   12 o   48.731   0.9468  2386.70   92.179  2273.89  130.850  2497.84  129.877   47.581   1.3750   49.881   1.3019 -2.299339 1.893546 
1 1 1    9   16   13 o   32.072   0.6702  1022.39   40.787  1004.43   50.074  1057.79   70.311   31.668   0.7906   32.476   1.0825 -0.8080273 1.340478 
1 1 1    9   16   14 o   27.589   0.6500  759.154   33.558  773.127   59.250  752.555   40.719   27.764   1.0670   27.413   0.7427 0.3512039 1.300041 
1 1 1    9   16   15 o   40.648   0.7322  1630.43   56.267  1739.02   98.404  1577.68   68.586   41.619   1.1822   39.678   0.8643 1.941101 1.464437 
1 1 1    9   16   16 o   36.618   0.7105  1335.71   49.050  1375.82   85.559  1316.07   59.865   37.004   1.1561   36.233   0.8261 0.7701149 1.420912 
1 1 1    9   16   17 o   12.178   0.6953  149.452   16.192  146.913   27.105  150.861   20.191   12.091   1.1209   12.266   0.8230 -0.1753492 1.390623 
1 1 1    9   16   18 o   24.924   0.6493  636.381   30.300  585.480   52.003  662.544   37.283   24.136   1.0773   25.711   0.7250 -1.574377 1.298525 
1 1 1    9   16   19 o   28.902   0.6747  846.221   36.412  818.699   63.701  859.578   44.377   28.526   1.1165   29.277   0.7579 -0.7514801 1.349453 
1 1 1    9   16   20 o   40.104   0.7397  1605.45   55.978  1656.62   97.480  1580.28   68.376   40.537   1.2023   39.670   0.8618 0.8673439 1.479305 
1 1 1    9   16   21 o   8.8141   1.1314   85.364   18.815   42.908   26.859  126.271   26.365   6.4390   1.9318   11.189   1.1781 -4.750173 2.262732 
1 1 1    9   16   22 o   19.175   0.6472  368.247   23.552  364.991   28.984  374.574   40.407   19.068   0.7600   19.283   1.0478 -0.2150955 1.294385 
1 1 1    9   16   23 o   4.2923   1.1330   11.447   12.671   5.3091   15.527   23.684   21.923   3.5116   1.4222   5.0731   1.7642 -1.561511 2.266066 
1 1 1    9   16   24 o   26.761   0.6031  704.040   28.185  687.824   32.514  753.063   56.533   26.189   0.6208   27.333   1.0342 -1.143953 1.206176 
1 1 1    9   16   25 o   9.7387   0.7467   98.970   13.503  105.370   16.616   86.526   23.170   10.237   0.8116   9.2409   1.2537 0.9957047 1.493432 
1 1 1    9   16   26 o   6.5141   0.9515   45.744   11.601   50.037   14.386   37.761   19.617   7.0453   1.0210   5.9830   1.6058 1.062274 1.902901 
1 1 1    9   16   27 o   11.120   0.7749  131.479   14.821  138.531   17.325  112.233   28.622   11.739   0.7379   10.500   1.3629 1.238665 1.549833 
1 1 1    9   16   28 o   35.797   0.6613  1266.05   41.055  1239.79   47.225  1347.31   83.074   35.129   0.6722   36.464   1.1391 -1.334679 1.322647 
1 1 1    9   16   29 o   9.3816   0.9137   98.358   13.660  105.455   15.789   77.238   27.236   10.236   0.7712   8.5271   1.6567 1.708952 1.827450 
1 1 1    9   16   30 o   5.2866   1.1243   28.050   11.705   27.464   13.527   29.794   23.351   5.0966   1.3175   5.4767   1.8223 -0.3801804 2.248658 
1 1 1    9   16   31 o   13.296   0.6990  177.520   16.204  176.192   18.752  181.438   32.195   13.235   0.7084   13.357   1.2051 -0.1223354 1.397948 
1 1 1    9   16   32 o   12.607   0.7732  174.686   15.968  186.706   18.377  137.651   32.258   13.624   0.6744   11.590   1.3916 2.034590 1.546449 
1 1 1    9   16   33 f   9.3105   0.9876   94.741   16.243  102.884   19.858   78.283   28.233   10.078   0.9853   8.5432   1.7120 1.534474 1.975288 
1 1 1    9   16   34 o   19.110   0.6619  358.109   23.875  335.733   28.897  406.237   42.381   18.235   0.7923   19.984   1.0604 -1.748331 1.323701 
1 1 1    9   16   35 o   13.202   1.2262  178.598   32.376  178.598   32.376   0.0000   0.0000   13.202   1.2262  ?   ?       ?      ? 
1 1 1    9   16   36 o   18.319   0.7798  339.315   28.569  339.315   28.569   0.0000   0.0000   18.319   0.7798  ?   ?       ?      ? 
1 1 1    9   16   37 o   17.701   0.7842  317.603   27.764  317.603   27.764   0.0000   0.0000   17.701   0.7842  ?   ?       ?      ? 
1 1 1    9   16   38 o   6.8874   1.4264   51.480   19.002   51.480   19.002   0.0000   0.0000   6.8874   1.4264  ?   ?       ?      ? 
1 1 1    9   16   39 f   5.8807   1.2129   37.086   14.631   33.063   18.142   44.571   24.744   5.4774   1.5731   6.2841   1.8466 -0.8067179 2.425846 
1 1 1    9   16   40 o   5.6397   0.9685   33.843   12.572   9.0883   17.820   58.371   17.738   3.8095   1.5304   7.4699   1.1873 -3.660321 1.936954 
1 1 1    9   16   41 o   4.7414   1.2215   16.548   14.253   7.5585   16.887   38.812   26.575   3.6370   1.4795   5.8458   1.9440 -2.208721 2.442938 
1 1 1    9   16   42 o   12.416   0.7898  150.364   18.464  128.691   22.069  200.938   33.712   11.105   0.9936   13.727   1.2280 -2.621409 1.579621 
1 1 1    9   16   43 o   8.8306   0.9967   76.915   16.065   60.625   18.889  119.512   30.545   7.3443   1.3351   10.317   1.4803 -2.972653 1.993480 
1 1 1    9   16   44 o   6.6996   1.1390   52.829   14.613   50.601   18.208   56.863   24.497   6.6191   1.4181   6.7801   1.7828 -0.1609159 2.278020 
1 1 1    9   16   45 o   4.7349   1.1898   22.321   13.640   13.360   16.501   41.648   24.234   3.8023   1.4903   5.6674   1.8550 -1.865112 2.379505 
1 1 1    9   16   46 o   5.1710   1.1992   32.889   13.537   30.013   16.248   39.416   24.477   4.9290   1.5078   5.4130   1.8652 -0.4839678 2.398364 
1 1 1    9   17    0 o   18.732   0.4631  350.352   17.321  379.746   25.118  323.702   23.917   19.480   0.6447   17.985   0.6649 1.495247 0.9261675 
1 1 1    9   17    1 o   23.037   0.6640  531.122   30.596   0.0000   0.0000  531.122   30.596  ?   ?    23.037   0.6640      ?      ? 
1 1 1    9   17    2 o   52.829   0.9738  2795.48  102.891   0.0000   0.0000  2795.48  102.891  ?   ?    52.829   0.9738      ?      ? 
1 1 1    9   17    3 o   47.442   0.9099  2253.93   86.334   0.0000   0.0000  2253.93   86.334  ?   ?    47.442   0.9099      ?      ? 
1 1 1    9   17    4 o   72.294   1.2256  5240.33  177.206   0.0000   0.0000  5240.33  177.206  ?   ?    72.294   1.2256      ?      ? 
1 1 1    9   17    5 o   55.972   1.0201  3138.86  114.190   0.0000   0.0000  3138.86  114.190  ?   ?    55.972   1.0201      ?      ? 
1 1 1    9   17    6 o   44.978   0.8895  2026.20   80.015   0.0000   0.0000  2026.20   80.015  ?   ?    44.978   0.8895      ?      ? 
1 1 1    9   17    7 o   40.570   0.8391  1648.37   68.087   0.0000   0.0000  1648.37   68.087  ?   ?    40.570   0.8391      ?      ? 
1 1 1    9   17    8 o   67.291   1.0171  4547.17  128.586  4552.06  224.264  4544.78  156.947   67.266   1.6670   67.316   1.1658 -0.4935455E-01 2.034165 
1 1 1    9   17    9 o   56.775   0.7339  3230.68   83.310  3334.95  118.499  3128.77  117.148   57.682   1.0272   55.868   1.0484 1.814217 1.467769 
1 1 1    9   17   10 o   58.995   0.7551  3489.53   89.088  3522.86  126.560  3456.79  125.425   59.275   1.0676   58.716   1.0681 0.5585136 1.510126 
1 1 1    9   17   11 o   51.425   0.8402  2645.79   81.960  2628.42  100.854  2679.58  140.646   51.206   0.9848   51.645   1.3617 -0.4389191 1.680466 
1 1 1    9   17   12 o   39.040   0.7197  1516.65   53.503  1491.18   65.953  1565.67   91.502   38.580   0.8548   39.500   1.1582 -0.9208145 1.439495 
1 1 1    9   17   13 o   12.428   0.6815  152.676   16.096  148.128   19.740  161.698   27.804   12.160   0.8117   12.695   1.0950 -0.5354414 1.363063 
1 1 1    9   17   14 o   38.626   0.7432  1517.05   53.490  1442.43   93.514  1553.34   65.212   37.884   1.2342   39.368   0.8282 -1.483753 1.486367 
1 1 1    9   17   15 o   36.861   0.6926  1325.58   48.417  1482.59   84.947  1250.02   58.926   38.414   1.1057   35.308   0.8345 3.105812 1.385214 
1 1 1    9   17   16 o   42.802   0.7720  1844.06   62.068  1831.84  108.087  1850.07   75.814   42.660   1.2668   42.944   0.8827 -0.2838364 1.544027 
1 1 1    9   17   17 o   16.138   0.5294  261.335   17.067  249.695   24.273  272.717   24.003   15.781   0.7691   16.494   0.7276 -0.7137728 1.058726 
1 1 1    9   17   18 o   29.392   0.6591  866.212   36.568  872.411   63.274  863.103   44.808   29.449   1.0743   29.335   0.7637 0.1146526 1.318104 
1 1 1    9   17   19 o   13.443   0.7066  182.566   17.498  179.666   31.514  183.859   21.039   13.350   1.1803   13.536   0.7772 -0.1854448 1.413144 
1 1 1    9   17   20 o   28.412   0.6515  797.787   34.985  853.424   61.245  770.840   42.623   29.112   1.0519   27.712   0.7690 1.399706 1.303013 
1 1 1    9   17   21 o   48.436   0.8263  2367.77   75.331  2366.98  130.788  2368.17   92.151   48.355   1.3524   48.517   0.9497 -0.1620522 1.652533 
1 1 1    9   17   22 o   21.320   0.6495  460.671   26.036  467.877   31.936  446.389   44.958   21.591   0.7396   21.049   1.0680 0.5428009 1.299031 
1 1 1    9   17   23 o   20.457   0.6072  419.659   24.845  419.659   24.845   0.0000   0.0000   20.457   0.6072  ?   ?       ?      ? 
1 1 1    9   17   24 o   28.997   0.6266  843.603   36.337  843.603   36.337   0.0000   0.0000   28.997   0.6266  ?   ?       ?      ? 
1 1 1    9   17   25 o   9.6390   0.7240   94.786   13.097   97.039   16.075   90.338   22.587   9.8254   0.8180   9.4525   1.1948 0.3728991 1.447982 
1 1 1    9   17   26 o   36.107   0.6780  1320.44   42.268  1325.73   48.809  1304.55   84.527   36.332   0.6717   35.882   1.1779 0.4508400 1.355932 
1 1 1    9   17   27 o   13.610   0.6758  186.385   16.292  185.731   19.035  188.174   31.503   13.594   0.7001   13.625   1.1561 -0.3066349E-01 1.351541 
1 1 1    9   17   28 o   28.324   0.6031  772.137   29.937  735.735   34.425  885.094   60.640   27.065   0.6360   29.583   1.0249 -2.517471 1.206203 
1 1 1    9   17   29 o   10.240   0.7821  105.571   16.017  105.571   16.017   0.0000   0.0000   10.240   0.7821  ?   ?       ?      ? 
1 1 1    9   17   30 o   18.933   0.6273  360.103   23.753  360.103   23.753   0.0000   0.0000   18.933   0.6273  ?   ?       ?      ? 
1 1 1    9   17   31 o   13.480   0.6878  182.777   18.544  182.777   18.544   0.0000   0.0000   13.480   0.6878  ?   ?       ?      ? 
1 1 1    9   17   32 o   13.615   0.8456  187.143   23.028  187.143   23.028   0.0000   0.0000   13.615   0.8456  ?   ?       ?      ? 
1 1 1    9   17   33 o   13.395   0.8435  181.319   22.597  181.319   22.597   0.0000   0.0000   13.395   0.8435  ?   ?       ?      ? 
1 1 1    9   17   34 o   18.649   0.7769  351.165   28.978  351.165   28.978   0.0000   0.0000   18.649   0.7769  ?   ?       ?      ? 
1 1 1    9   17   35 o   15.915   0.7930  256.139   25.241  256.139   25.241   0.0000   0.0000   15.915   0.7930  ?   ?       ?      ? 
1 1 1    9   17   36 o   9.2508   0.9719   91.883   16.065   95.117   19.512   85.075   28.309   9.6508   1.0109   8.8508   1.6602 0.7999487 1.943755 
1 1 1    9   17   37 f   21.947   0.6666  485.166   27.352  472.898   33.064  511.760   48.681   21.592   0.7656   22.301   1.0915 -0.7081127 1.333235 
1 1 1    9   17   38 o   5.9809   1.2174   39.849   14.913   41.104   18.279   37.350   25.789   6.1099   1.5056   5.8519   1.9135 0.2579703 2.434827 
1 1 1    9   17   39 o   7.6362   0.8919   62.197   13.270   56.874   18.885   67.388   18.651   7.2336   1.3552   8.0388   1.1600 -0.8051906 1.783850 
1 1 1    9   17   40 o   4.1310   1.0247   13.242   11.817   29.337   16.751  -2.7054   16.673   5.1468   1.5213   3.1152   1.3732 2.031559 2.049416 
1 1 1    9   17   41 o   5.1060   1.0127   29.423   13.916   51.454   17.279 -11.2387   23.475   6.8408   1.3107   3.3712   1.5440 3.469551 2.025319 
1 1 1    9   17   42 o   4.7597   1.2066   22.993   14.000   18.647   17.236   31.420   24.002   4.2772   1.5560   5.2423   1.8446 -0.9651208 2.413260 
1 1 1    9   17   43 o   6.3258   1.1318   50.027   14.348   57.093   17.825   37.021   24.183   7.1299   1.2978   5.5217   1.8547 1.608192 2.263643 
1 1 1    9   17   44 o   7.4206   1.0719   63.177   14.836   57.778   18.393   73.229   25.099   7.0910   1.3462   7.7503   1.6686 -0.6593609 2.143901 
1 1 1    9   17   45 o   5.6049   1.1807   37.838   13.700   32.525   16.907   48.001   23.381   5.1511   1.5298   6.0586   1.7990 -0.9074912 2.361464 
1 1 1    9   17   46 o   5.8106   1.1675   43.277   13.787   41.892   17.035   45.907   23.476   5.8208   1.4645   5.8004   1.8187 0.2048159E-01 2.335057 
1 1 1    9   18    0 o   77.390   1.1113  5968.83  162.064  6168.82  283.203  5871.46  197.621   78.284   1.8088   76.497   1.2917 1.787148 2.222673 
1 1 1    9   18    1 o   44.869   0.7646  1995.10   64.284  2083.41  113.884  1953.80   77.876   45.572   1.2495   44.167   0.8816 1.404861 1.529217 
1 1 1    9   18    2 o   23.280   0.5838  519.878   25.339  605.514   46.365  483.407   30.258   24.584   0.9430   21.976   0.6884 2.608696 1.167542 
1 1 1    9   18    3 o   28.331   0.5108  802.330   28.919  844.065   41.787  763.969   40.062   29.037   0.7196   27.624   0.7251 1.412268 1.021548 
1 1 1    9   18    4 o   21.462   0.4867  460.210   20.870  486.216   30.275  436.663   28.808   22.039   0.6869   20.886   0.6897 1.153326 0.9733464 
1 1 1    9   18    5 o   29.839   0.5242  890.671   31.267  914.888   45.084  868.230   43.400   30.229   0.7457   29.448   0.7369 0.7804871 1.048371 
1 1 1    9   18    6 o   70.043   1.0555  4958.60  138.541  4848.63  241.374  5012.62  169.184   69.399   1.7390   70.687   1.1967 -1.288452 2.111006 
1 1 1    9   18    7 o   34.607   0.6786  1190.25   44.011  1228.62   77.730  1172.15   53.395   35.002   1.1104   34.212   0.7803 0.7891579 1.357155 
1 1 1    9   18    8 o   57.841   0.9077  3346.83   98.657  3394.99  172.582  3323.45  120.241   58.110   1.4850   57.572   1.0443 0.5372238 1.815378 
1 1 1    9   18    9 f   13.781   0.6340  183.634   16.268  208.477   29.699  172.985   19.444   14.419   1.0298   13.143   0.7397 1.276050 1.267951 
1 1 1    9   18   10 o   32.356   0.7719  1048.93   49.909  1113.76   71.825  988.411   69.400   33.323   1.0777   31.390   1.1055 1.933519 1.543868 
1 1 1    9   18   11 o   18.700   0.7178  350.930   26.807  345.994   38.832  355.425   37.054   18.573   1.0454   18.828   0.9840 -0.2546577 1.435668 
1 1 1    9   18   12 o   22.115   0.7210  490.014   31.865  508.334   46.235  473.440   43.977   22.507   1.0271   21.722   1.0123 0.7851505 1.442086 
1 1 1    9   18   13 o   45.855   0.9145  2115.60   83.857  2157.80  119.577  2074.75  117.629   46.306   1.2912   45.405   1.2953 0.9007874 1.828941 
1 1 1    9   18   14 o   27.285   0.6651  761.835   33.541  707.737   59.142  787.485   40.724   26.537   1.1143   28.032   0.7264 -1.495197 1.330157 
1 1 1    9   18   15 o   23.922   0.6234  561.116   28.059  612.443   49.786  537.224   33.967   24.693   1.0081   23.151   0.7336 1.542131 1.246759 
1 1 1    9   18   16 o   77.384   1.1585  6093.84  168.286  5983.20  292.246  6148.73  205.839   76.681   1.9056   78.087   1.3180 -1.405754 2.317001 
1 1 1    9   18   17 o   11.250   0.6161  126.238   13.612  162.618   20.191   95.923   18.431   12.730   0.7930   9.7703   0.9432 2.960053 1.232289 
1 1 1    9   18   18 o   29.976   0.6646  890.843   37.549  940.352   65.910  867.053   45.688   30.559   1.0784   29.393   0.7772 1.166502 1.329265 
1 1 1    9   18   19 o   14.024   0.6766  193.216   17.657  210.400   31.984  185.683   21.176   14.448   1.1069   13.600   0.7785 0.8478603 1.353276 
1 1 1    9   18   20 o   33.598   0.6866  1126.25   43.489  1164.98   75.929  1107.35   53.053   33.990   1.1169   33.206   0.7988 0.7843094 1.373189 
1 1 1    9   18   21 o   17.282   0.6598  302.421   21.096  295.062   37.620  305.797   25.478   17.108   1.0995   17.456   0.7298 -0.3479805 1.319669 
1 1 1    9   18   22 o   28.233   0.6212  799.477   35.077  799.477   35.077   0.0000   0.0000   28.233   0.6212  ?   ?       ?      ? 
1 1 1    9   18   23 f   23.409   0.6071  549.660   28.423  549.660   28.423   0.0000   0.0000   23.409   0.6071  ?   ?       ?      ? 
1 1 1    9   18   24 o   15.255   0.6498  233.472   19.824  233.472   19.824   0.0000   0.0000   15.255   0.6498  ?   ?       ?      ? 
1 1 1    9   18   25 o   8.2082   0.9283   67.934   15.239   67.934   15.239   0.0000   0.0000   8.2082   0.9283  ?   ?       ?      ? 
1 1 1    9   18   26 o   6.0982   1.1391   40.948   12.920   43.698   14.782   32.049   26.594   6.4663   1.1867   5.7301   1.9448 0.7362018 2.278281 
1 1 1    9   18   27 o   14.173   0.6845  201.898   19.402  201.898   19.402   0.0000   0.0000   14.173   0.6845  ?   ?       ?      ? 
1 1 1    9   18   28 o   17.799   0.6296  318.204   22.412  318.204   22.412   0.0000   0.0000   17.799   0.6296  ?   ?       ?      ? 
1 1 1    9   18   29 o   16.198   0.6443  263.635   20.872  263.635   20.872   0.0000   0.0000   16.198   0.6443  ?   ?       ?      ? 
1 1 1    9   18   30 o   11.476   0.7464  132.606   17.132  132.606   17.132   0.0000   0.0000   11.476   0.7464  ?   ?       ?      ? 
1 1 1    9   18   31 o   12.698   0.7091  162.322   18.009  162.322   18.009   0.0000   0.0000   12.698   0.7091  ?   ?       ?      ? 
1 1 1    9   18   32 o   10.401   0.9927  109.730   20.650  109.730   20.650   0.0000   0.0000   10.401   0.9927  ?   ?       ?      ? 
1 1 1    9   18   33 o   21.550   0.6646  466.973   27.015  459.264   32.992  482.660   47.065   21.330   0.7734   21.769   1.0810 -0.4395409 1.329145 
1 1 1    9   18   34 o   13.413   0.7444  180.207   18.997  173.399   23.305  193.690   32.798   13.078   0.8910   13.748   1.1929 -0.6698694 1.488883 
1 1 1    9   18   35 o   25.973   0.6502  663.678   31.824  622.958   38.466  752.012   56.654   24.813   0.7751   27.133   1.0440 -2.320189 1.300309 
1 1 1    9   18   36 o   11.243   0.8214  127.056   17.685  119.252   21.770  142.202   30.327   10.791   1.0087   11.694   1.2966 -0.9032745 1.642788 
1 1 1    9   18   37 o   16.874   0.6952  287.154   22.285  276.950   27.312  307.478   38.546   16.494   0.8280   17.255   1.1170 -0.7605953 1.390369 
1 1 1    9   18   38 o   10.286   0.8617  107.303   17.074   98.843   21.124  123.245   28.997   9.7667   1.0814   10.804   1.3419 -1.037741 1.723437 
1 1 1    9   18   39 o   13.677   0.6093  191.778   16.659  184.231   23.421  199.504   23.699   13.400   0.8739   13.954   0.8492 -0.5542631 1.218519 
1 1 1    9   18   40 o   14.441   0.5955  214.509   17.185  207.351   24.515  221.424   24.097   14.194   0.8636   14.688   0.8203 -0.4941788 1.191070 
1 1 1    9   18   41 o   3.9066   1.0356   11.415   11.643   23.644   16.923   0.4250   16.043   4.6474   1.5515   3.1658   1.3720 1.481594 2.071146 
1 1 1    9   18   42 o   9.4162   0.8928   94.882   15.886   91.071   19.396  102.650   27.692   9.2570   1.0476   9.5753   1.4460 -0.3182974 1.785621 
1 1 1    9   18   43 o   15.643   0.6911  247.476   20.537  222.974   24.905  299.538   36.303   14.597   0.8531   16.689   1.0876 -2.091687 1.382247 
1 1 1    9   18   44 o   2.8148   1.2620  -2.9209   14.705  -2.9209   14.705   0.0000   0.0000   2.8148   1.2620  ?   ?       ?      ? 
1 1 1    9   18   45 o   2.9490   0.9416  -4.5219   12.268   4.5918   15.249 -21.2458   20.656   3.1798   1.3572   2.7181   1.3057 0.4616506 1.883294 
1 1 1    9   19    0 o   50.407   0.6642  2545.39   66.935  2634.85   95.344  2458.45   93.991   51.281   0.9296   49.532   0.9488 1.748344 1.328306 
1 1 1    9   19    1 o   29.576   0.5122  875.231   30.285  897.723   43.548  854.164   42.147   29.944   0.7272   29.209   0.7215 0.7352352 1.024345 
1 1 1    9   19    2 o   45.219   0.6270  2047.46   56.681  2128.87   81.064  1969.60   79.283   46.098   0.8793   44.339   0.8941 1.759266 1.253960 
1 1 1    9   19    3 o   19.945   0.4797  396.586   19.087  438.430   27.946  359.998   26.132   20.928   0.6677   18.963   0.6890 1.964722 0.9594545 
1 1 1    9   19    4 o   38.250   0.5726  1464.28   43.784  1527.70   62.821  1404.36   61.056   39.055   0.8043   37.444   0.8153 1.610527 1.145222 
1 1 1    9   19    5 o   55.410   0.7145  3077.66   79.103  3271.91  112.905  2890.40  110.860   57.130   0.9881   53.690   1.0324 3.439976 1.429078 
1 1 1    9   19    6 o   7.9260   0.6591   61.637   10.311   77.725   15.817   49.749   13.597   8.8071   0.8980   7.0449   0.9650 1.762192 1.318191 
1 1 1    9   19    7 o   23.873   0.5034  569.918   24.010  586.713   34.931  554.877   33.056   24.206   0.7215   23.541   0.7021 0.6650600 1.006765 
1 1 1    9   19    8 f   35.423   0.5633  1256.28   39.891  1281.66   57.355  1232.51   55.519   35.769   0.8017   35.078   0.7914 0.6917534 1.126523 
1 1 1    9   19    9 o   28.534   0.5249  813.959   29.917  874.520   43.291  758.593   41.392   29.548   0.7325   27.519   0.7521 2.029284 1.049855 
1 1 1    9   19   10 o   38.409   0.7354  1519.82   53.036  1603.91   65.704  1362.57   89.848   40.001   0.8213   36.817   1.2202 3.184544 1.470843 
1 1 1    9   19   11 o   36.066   0.6955  1301.81   47.827  1293.01   59.191  1318.37   81.177   35.911   0.8241   36.222   1.1206 -0.3102608 1.390984 
1 1 1    9   19   12 o   31.863   0.7724  1019.69   49.211  1040.54   70.487  999.873   68.736   32.180   1.0952   31.545   1.0895 0.6342754 1.544814 
1 1 1    9   19   13 o   22.580   0.6193  506.694   26.125  525.066   46.450  498.194   31.596   22.863   1.0158   22.296   0.7086 0.5673485 1.238521 
1 1 1    9   19   14 o   23.510   0.6235  545.830   27.445  580.010   48.881  530.094   33.167   24.025   1.0173   22.995   0.7212 1.029133 1.246993 
1 1 1    9   19   15 o   15.022   0.6622  226.682   18.752  226.735   32.484  226.655   22.965   15.011   1.0820   15.032   0.7639 -0.2061462E-01 1.324458 
1 1 1    9   19   16 o   36.392   0.7128  1333.09   48.667  1329.64   85.021  1334.77   59.353   36.320   1.1704   36.465   0.8138 -0.1443062 1.425577 
1 1 1    9   19   17 o   12.829   0.6805  164.960   16.242  167.118   28.942  163.967   19.623   12.877   1.1238   12.781   0.7676 0.9521008E-01 1.360957 
1 1 1    9   19   18 o   45.240   0.9094  2058.04   82.286   0.0000   0.0000  2058.04   82.286  ?   ?    45.240   0.9094      ?      ? 
1 1 1    9   19   19 o   21.309   0.7277  455.658   31.015   0.0000   0.0000  455.658   31.015  ?   ?    21.309   0.7277      ?      ? 
1 1 1    9   19   20 o   22.014   0.7257  489.236   31.881  459.538   45.551  517.750   44.634   21.351   1.0667   22.677   0.9842 -1.325478 1.451357 
1 1 1    9   19   21 o   7.3630   1.0536   58.122   14.412   62.147   17.775   50.398   24.624   7.8426   1.1332   6.8834   1.7766 0.9592128 2.107248 
1 1 1    9   19   22 o   24.287   0.6052  591.648   29.398  591.648   29.398   0.0000   0.0000   24.287   0.6052  ?   ?       ?      ? 
1 1 1    9   19   23 o   18.102   0.6117  328.650   22.145  328.650   22.145   0.0000   0.0000   18.102   0.6117  ?   ?       ?      ? 
1 1 1    9   19   24 o   32.359   0.6434  1051.39   41.642  1051.39   41.642   0.0000   0.0000   32.359   0.6434  ?   ?       ?      ? 
1 1 1    9   19   25 o   9.4421   0.8448   89.806   15.953   89.806   15.953   0.0000   0.0000   9.4421   0.8448  ?   ?       ?      ? 
1 1 1    9   19   26 o   15.866   0.6488  252.874   20.589  252.874   20.589   0.0000   0.0000   15.866   0.6488  ?   ?       ?      ? 
1 1 1    9   19   27 o   19.457   0.6298  380.237   24.508  380.237   24.508   0.0000   0.0000   19.457   0.6298  ?   ?       ?      ? 
1 1 1    9   19   28 o   18.921   0.6220  359.596   23.537  359.596   23.537   0.0000   0.0000   18.921   0.6220  ?   ?       ?      ? 
1 1 1    9   19   29 o   6.4898   1.0547   41.034   12.141   36.494   14.081   54.193   23.972   5.8802   1.2366   7.0995   1.7089 -1.219294 2.109331 
1 1 1    9   19   30 o   19.312   0.6274  373.994   20.793  371.292   23.875  382.480   42.311   19.220   0.6211   19.405   1.0902 -0.1848526 1.254736 
1 1 1    9   19   31 o   13.261   0.7080  178.089   16.290  177.790   18.836  178.975   32.449   13.286   0.7089   13.236   1.2258 0.4965782E-01 1.415966 
1 1 1    9   19   32 o   21.151   0.6510  443.731   26.085  424.523   31.808  483.179   45.583   20.507   0.7755   21.795   1.0457 -1.287598 1.301923 
1 1 1    9   19   33 o   7.7548   1.0580   63.199   15.049   62.544   18.260   64.587   26.568   7.8174   1.1679   7.6923   1.7645 0.1250973 2.115982 
1 1 1    9   19   34 o   9.1847   1.1184   92.266   19.366   59.897   27.355  124.786   27.419   7.3614   1.8579   11.008   1.2454 -3.646640 2.236712 
1 1 1    9   19   35 o   4.9914   1.1959   25.477   13.990   27.525   17.410   21.745   23.504   5.0821   1.5618   4.9007   1.8116 0.1814294 2.391867 
1 1 1    9   19   36 o   6.9506   1.2689   54.762   18.354   36.699   26.458   71.517   25.483   5.8404   1.9396   8.0608   1.6366 -2.220409 2.537787 
1 1 1    9   19   37 o   9.0654   0.9144   81.603   16.088   67.148   20.022  107.941   27.027   8.0087   1.2500   10.122   1.3350 -2.113451 1.828889 
1 1 1    9   19   38 o   3.7015   1.1002   4.0605   13.294   1.3534   16.562   8.9650   22.292   3.3011   1.4118   4.1019   1.6878 -0.8007631 2.200409 
1 1 1    9   19   39 o   14.747   0.5885  223.225   17.336  209.634   24.417  237.041   24.618   14.284   0.8547   15.210   0.8093 -0.9261198 1.177050 
1 1 1    9   19   40 o   9.4708   0.7252   94.466   13.611   81.259   19.406  107.255   19.095   8.7811   1.1050   10.161   0.9397 -1.379399 1.450497 
1 1 1    9   19   41 f   4.6855   1.0054   23.761   11.463   7.6861   16.461   38.894   15.971   3.5429   1.4532   5.8281   1.3897 -2.285249 2.010739 
1 1 1    9   19   42 o   16.945   0.6852  296.050   21.910  281.455   26.620  326.694   38.574   16.452   0.8090   17.438   1.1061 -0.9852047 1.370362 
1 1 1    9   19   43 o   5.2131   1.1664   34.427   13.970   40.005   17.353   24.155   23.549   5.7685   1.4927   4.6576   1.7928 1.110820 2.332836 
1 1 1    9   19   44 o   3.1682   1.3591   3.7581   15.432   3.7581   15.432   0.0000   0.0000   3.1682   1.3591  ?   ?       ?      ? 
1 1 1    9   20    0 o   44.319   0.6046  1967.00   53.562  2062.69   76.559  1875.26   74.963   45.375   0.8436   43.263   0.8664 2.112717 1.209256 
1 1 1    9   20    1 f   40.226   0.5794  1619.81   46.593  1693.30   66.776  1550.09   65.043   41.115   0.8121   39.337   0.8268 1.778275 1.158872 
1 1 1    9   20    2 o   67.179   0.8166  4527.87  109.698  4667.14  156.201  4392.33  154.093   68.200   1.1452   66.158   1.1646 2.042206 1.633290 
1 1 1    9   20    3 o   37.475   0.5637  1405.72   42.231  1439.42   60.842  1374.40   58.665   37.907   0.8025   37.042   0.7919 0.8652420 1.127421 
1 1 1    9   20    4 o   45.504   0.6299  2073.95   57.312  2134.23   82.128  2016.73   80.017   46.148   0.8898   44.859   0.8919 1.288548 1.259855 
1 1 1    9   20    5 f   40.944   0.5937  1678.75   48.601  1724.13   69.866  1636.20   67.652   41.480   0.8422   40.409   0.8371 1.071060 1.187434 
1 1 1    9   20    6 o   53.585   0.8972  2962.35   89.531  3110.91  109.934  2669.73  154.288   55.688   0.9871   51.482   1.4985 4.205166 1.794336 
1 1 1    9   20    7 o   38.839   0.7304  1528.04   53.477  1556.71   65.815  1472.32   91.741   39.406   0.8351   38.272   1.1985 1.133579 1.460769 
1 1 1    9   20    8 f   21.788   0.6172  477.699   25.657  481.535   31.894  470.663   43.193   21.922   0.7275   21.653   0.9974 0.2681808 1.234475 
1 1 1    9   20    9 o   11.761   0.6860  142.396   15.365  151.872   19.388  126.393   25.195   12.308   0.7876   11.214   1.1233 1.094059 1.371931 
1 1 1    9   20   10 o   36.190   0.8211  1313.35   59.427  1313.35   59.427   0.0000   0.0000   36.190   0.8211  ?   ?       ?      ? 
1 1 1    9   20   11 o   41.663   0.7416  1741.19   58.888  1734.04   72.901  1754.62   99.897   41.571   0.8768   41.756   1.1962 -0.1849670 1.483146 
1 1 1    9   20   12 o   31.964   0.6712  1032.29   40.775  1046.35   50.546  1006.10   68.995   32.300   0.7825   31.628   1.0907 0.6712589 1.342342 
1 1 1    9   20   13 o   16.751   0.6767  301.877   20.148  236.021   36.035  331.829   24.301   15.307   1.1771   18.195   0.6678 -2.887960 1.353339 
1 1 1    9   20   14 o   27.625   0.6455  764.023   33.246  774.462   59.018  759.171   40.237   27.739   1.0638   27.511   0.7313 0.2281113 1.290934 
1 1 1    9   20   15 f   40.170   0.7419  1622.53   55.906  1630.70   97.877  1618.58   68.111   40.198   1.2174   40.143   0.8484 0.5595016E-01 1.483861 
1 1 1    9   20   16 o   28.905   0.5394  839.028   31.172  816.891   44.255  860.824   43.913   28.524   0.7757   29.285   0.7497 -0.7608318 1.078848 
1 1 1    9   20   17 o   15.060   0.5500  227.542   16.518  204.456   22.982  252.208   23.756   14.268   0.8054   15.851   0.7493 -1.583424 1.100066 
1 1 1    9   20   18 o   22.770   0.7374  520.346   33.581   0.0000   0.0000  520.346   33.581  ?   ?    22.770   0.7374      ?      ? 
1 1 1    9   20   19 o   13.073   1.2263  172.857   32.063   0.0000   0.0000  172.857   32.063  ?   ?    13.073   1.2263      ?      ? 
1 1 1    9   20   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   20   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   20   22 o   12.657   1.1453  161.977   28.991  161.977   28.991   0.0000   0.0000   12.657   1.1453  ?   ?       ?      ? 
1 1 1    9   20   23 o   10.329   1.2498  108.360   25.817  108.360   25.817   0.0000   0.0000   10.329   1.2498  ?   ?       ?      ? 
1 1 1    9   20   24 o   22.026   1.0414  490.587   45.876  490.587   45.876   0.0000   0.0000   22.026   1.0414  ?   ?       ?      ? 
1 1 1    9   20   25 o   33.692   1.1483  1151.48   77.376  1151.48   77.376   0.0000   0.0000   33.692   1.1483  ?   ?       ?      ? 
1 1 1    9   20   26 o   6.0274   1.2350   35.262   18.394   2.7680   26.702   64.603   25.374   4.2797   1.8101   7.7750   1.6808 -3.495259 2.470088 
1 1 1    9   20   27 o   10.041   0.8609  100.226   14.518   98.307   16.469  106.916   30.750   9.8753   0.8338   10.207   1.5064 -0.3314743 1.721741 
1 1 1    9   20   28 o   7.9165   0.8340   56.938   12.273   46.605   14.456   83.618   23.229   6.7797   1.0661   9.0533   1.2829 -2.273612 1.668076 
1 1 1    9   20   29 o   23.070   0.6290  545.110   24.882  552.290   28.708  523.430   49.889   23.443   0.6123   22.697   1.0990 0.7451897 1.258053 
1 1 1    9   20   30 o   12.791   0.6964  165.852   15.686  165.814   18.285  165.957   30.519   12.830   0.7126   12.752   1.1966 0.7790947E-01 1.392709 
1 1 1    9   20   31 o   15.759   0.6898  246.599   20.627  235.472   25.184  269.275   35.952   15.264   0.8249   16.254   1.1059 -0.9905987 1.379698 
1 1 1    9   20   32 o   6.3990   1.2595   43.718   17.066   31.393   23.452   57.593   24.881   5.5305   1.8256   7.2675   1.7357 -1.737006 2.518999 
1 1 1    9   20   33 o   18.036   0.6806  326.292   23.206  316.868   28.324  345.535   40.474   17.694   0.8004   18.379   1.1011 -0.6850643 1.361259 
1 1 1    9   20   34 o   4.0998   1.0790   12.085   13.253   24.535   16.444 -10.9936   22.389   4.8335   1.5232   3.3662   1.5287 1.467249 2.157991 
1 1 1    9   20   35 o   12.042   0.7832  148.192   17.560  145.882   21.208  153.228   31.316   11.960   0.8867   12.125   1.2914 -0.1653299 1.566482 
1 1 1    9   20   36 o   11.872   0.7849  145.499   17.659  144.412   21.740  147.606   30.276   11.873   0.9155   11.871   1.2752 0.1969337E-02 1.569819 
1 1 1    9   20   37 o   4.3640   1.1355   17.456   13.527   24.680   16.904   4.5952   22.555   4.8028   1.5477   3.9253   1.6621 0.8775723 2.271069 
1 1 1    9   20   38 o   4.9605   1.1499   27.107   13.932   35.930   17.492   11.798   23.041   5.6599   1.5152   4.2610   1.7301 1.398914 2.299833 
1 1 1    9   20   39 o   3.8832   1.0598   12.320   11.750   8.8262   16.941   15.558   16.310   3.6926   1.4891   4.0739   1.5085 -0.3813074 2.119631 
1 1 1    9   20   40 o   7.7390   0.8780   66.655   12.930   51.961   18.592   80.419   17.994   6.7543   1.4213   8.7237   1.0313 -1.969375 1.756053 
1 1 1    9   20   41 o   10.844   0.6741  124.483   14.522  109.894   20.697  138.629   20.380   10.177   1.0169   11.511   0.8853 -1.333820 1.348260 
1 1 1    9   20   42 o   7.4102   1.0668   65.191   14.622   66.896   17.904   61.775   25.341   7.8328   1.1429   6.9876   1.8017 0.8452339 2.133590 
1 1 1    9   20   43 o   6.1424   1.1626   46.011   14.087   42.164   17.478   53.145   23.798   5.8955   1.4835   6.3892   1.7906 -0.4937186 2.325271 
1 1 1    9   20   44 o   3.6479   1.0727   10.570   12.674   12.886   15.588   6.0523   21.770   3.6617   1.4443   3.6342   1.5864 0.2753544E-01 2.145324 
1 1 1    9   21    0 o   35.508   0.5435  1263.27   38.577  1268.80   55.466  1258.08   53.690   35.582   0.7794   35.433   0.7576 0.1485558 1.086955 
1 1 1    9   21    1 o   15.046   0.6262  238.377   17.325  260.055   21.319  196.214   29.732   16.113   0.6615   13.979   1.0635 2.134385 1.252418 
1 1 1    9   21    2 o   7.9718   0.7096   61.423   11.050   53.406   13.918   75.094   18.174   7.2956   0.9539   8.6480   1.0508 -1.352373 1.419148 
1 1 1    9   21    3 o   36.255   0.7164  1351.70   48.387  1413.88   59.350  1228.44   83.560   37.557   0.7901   34.954   1.1953 2.602837 1.432837 
1 1 1    9   21    4 o   15.517   0.6216  249.281   18.106  266.604   22.523  217.639   30.440   16.313   0.6903   14.722   1.0338 1.590871 1.243115 
1 1 1    9   21    5 o   21.961   0.6231  495.466   25.679  520.227   31.743  448.578   43.681   22.787   0.6965   21.135   1.0334 1.651596 1.246210 
1 1 1    9   21    6 o   30.109   0.5235  907.004   31.494  947.492   45.735  870.492   43.431   30.747   0.7437   29.472   0.7368 1.275217 1.046935 
1 1 1    9   21    7 o   37.216   0.5741  1389.72   42.687  1368.83   61.543  1409.08   59.259   36.944   0.8329   37.488   0.7904 -0.5446587 1.148234 
1 1 1    9   21    8 o   10.200   0.5634  103.156   11.419  114.952   17.396   94.226   15.136   10.706   0.8125   9.6939   0.7807 1.011985 1.126769 
1 1 1    9   21    9 o   13.526   0.5209  184.025   13.979  178.213   20.949  188.689   18.768   13.330   0.7858   13.721   0.6839 -0.3910856 1.041732 
1 1 1    9   21   10 o   43.293   0.7785  1937.41   63.311  2050.38   78.554  1728.00  106.950   45.194   0.8691   41.392   1.2919 3.801304 1.557026 
1 1 1    9   21   11 o   25.014   0.6179  631.959   29.673  641.636   37.243  615.139   49.102   25.293   0.7362   24.735   0.9926 0.5579987 1.235828 
1 1 1    9   21   12 o   20.212   0.6300  415.902   24.118  428.250   29.916  392.977   40.762   20.662   0.7239   19.762   1.0313 0.9003735 1.260031 
1 1 1    9   21   13 o   13.167   0.6573  171.465   16.225  182.435   28.828  166.380   19.628   13.459   1.0710   12.876   0.7622 0.5832767 1.314530 
1 1 1    9   21   14 o   30.337   0.6479  905.563   37.066  984.914   65.405  868.023   44.987   31.270   1.0458   29.405   0.7650 1.864744 1.295720 
1 1 1    9   21   15 f   4.0991   1.1325   10.090   13.645   15.468   18.294   3.3472   20.484   4.3540   1.6002   3.8441   1.6029 0.5099204 2.264940 
1 1 1    9   21   16 f   18.298   0.5998  336.514   19.107  336.606   22.128  336.245   37.880   18.325   0.6038   18.272   1.0366 0.5266571E-01 1.199585 
1 1 1    9   21   17 o   21.003   0.6019  442.310   25.282  442.310   25.282   0.0000   0.0000   21.003   0.6019  ?   ?       ?      ? 
1 1 1    9   21   18 o   25.872   0.7449  672.415   38.543  672.415   38.543   0.0000   0.0000   25.872   0.7449  ?   ?       ?      ? 
1 1 1    9   21   19 o   15.501   0.7737  241.470   23.988  241.470   23.988   0.0000   0.0000   15.501   0.7737  ?   ?       ?      ? 
1 1 1    9   21   20 o   27.593   0.7544  764.755   41.633  764.755   41.633   0.0000   0.0000   27.593   0.7544  ?   ?       ?      ? 
1 1 1    9   21   21 o   14.909   0.7919  223.591   23.612  223.591   23.612   0.0000   0.0000   14.909   0.7919  ?   ?       ?      ? 
1 1 1    9   21   22 o   9.0996   1.0042   83.649   18.276   83.649   18.276   0.0000   0.0000   9.0996   1.0042  ?   ?       ?      ? 
1 1 1    9   21   23 o   18.459   0.6127  342.090   22.620  342.090   22.620   0.0000   0.0000   18.459   0.6127  ?   ?       ?      ? 
1 1 1    9   21   24 o   23.617   1.0518  564.554   49.680  564.554   49.680   0.0000   0.0000   23.617   1.0518  ?   ?       ?      ? 
1 1 1    9   21   25 o   22.731   1.0890  523.630   49.508  523.630   49.508   0.0000   0.0000   22.731   1.0890  ?   ?       ?      ? 
1 1 1    9   21   26 o   27.613   0.7932  773.407   43.763  728.106   61.287  820.537   62.512   26.780   1.1443   28.446   1.0988 -1.665697 1.586400 
1 1 1    9   21   27 f   20.834   0.7848  440.861   32.672  443.736   45.353  437.758   47.107   20.912   1.0844   20.756   1.1348 0.1556339 1.569598 
1 1 1    9   21   28 o   25.624   0.7618  666.814   39.030  671.922   54.632  661.489   55.778   25.730   1.0617   25.518   1.0929 0.2117672 1.523680 
1 1 1    9   21   29 o   22.114   0.7599  497.258   33.597  498.927   46.915  495.501   48.135   22.158   1.0587   22.071   1.0905 0.8696938E-01 1.519832 
1 1 1    9   21   30 o   20.185   0.7585  415.168   30.590  432.253   43.009  397.679   43.516   20.615   1.0431   19.755   1.1014 0.8607025 1.516981 
1 1 1    9   21   31 o   12.219   0.8610  153.089   21.039  154.732   29.763  151.449   29.745   12.286   1.2113   12.152   1.2239 0.1341801 1.721917 
1 1 1    9   21   32 o   4.6136   1.1363   13.251   15.415 -14.0140   22.252   38.408   21.374   3.2724   1.5004   5.9548   1.7067 -2.682359 2.272500 
1 1 1    9   21   33 o   7.6318   1.2004   64.108   18.006   48.022   24.966   81.545   25.994   6.5780   1.8306   8.6857   1.5534 -2.107689 2.400885 
1 1 1    9   21   34 o   10.952   0.8818  133.492   17.210  148.383   20.942  102.514   30.205   12.067   0.8677   9.8370   1.5353 2.230321 1.763541 
1 1 1    9   21   35 o   7.4190   1.0791   58.363   14.759   53.918   17.998   67.488   25.785   7.0689   1.3216   7.7690   1.7062 -0.7000732 2.158190 
1 1 1    9   21   36 o   5.1395   1.2111   28.034   14.217   27.954   17.720   28.179   23.818   5.0666   1.5787   5.2125   1.8372 -0.1458702 2.422296 
1 1 1    9   21   37 o   5.1873   1.1335   30.487   14.062   41.940   17.806   11.504   22.924   6.1302   1.4711   4.2444   1.7249 1.885833 2.267009 
1 1 1    9   21   38 o   2.5669   0.8418 -13.0375   10.668 -23.9758   15.741  -3.7446   14.509   2.2928   1.1108   2.8410   1.2651 -0.5481975 1.683547 
1 1 1    9   21   39 o   9.0973   0.7441   87.920   13.445   79.101   19.401   96.069   18.649   8.6210   1.1252   9.5736   0.9740 -0.9525747 1.488222 
1 1 1    9   21   40 o   9.1556   0.7362   89.058   13.473   90.329   19.435   87.882   18.695   9.2112   1.0550   9.0999   1.0272 0.1112175 1.472440 
1 1 1    9   21   41 o   4.2803   1.0667   20.180   11.404   17.732   16.692   22.323   15.617   4.1278   1.5265   4.4327   1.4904 -0.3049212 2.133430 
1 1 1    9   21   42 o   4.5251   1.1557   22.738   12.894   19.550   15.921   28.813   21.981   4.1816   1.4990   4.8686   1.7593 -0.6869330 2.311346 
1 1 1    9   21   43 o   5.4249   1.1289   33.019   13.170   19.853   16.273   58.013   22.422   4.1490   1.5116   6.7007   1.6771 -2.551661 2.257753 
1 1 1    9   22    0 f   21.764   0.4701  475.849   20.401  452.757   29.548  496.884   28.201   21.256   0.6951   22.272   0.6331 -1.015652 0.9401664 
1 1 1    9   22    1 o   22.936   0.4698  526.240   21.520  541.346   31.483  512.994   29.482   23.244   0.6772   22.629   0.6514 0.6152020 0.9396792 
1 1 1    9   22    2 o   32.923   0.5290  1085.42   34.798  1111.44   50.534  1061.95   47.988   33.297   0.7588   32.549   0.7372 0.7474976 1.057950 
1 1 1    9   22    3 o   16.820   0.4743  284.159   15.841  277.363   23.702  289.644   21.297   16.635   0.7124   17.004   0.6262 -0.3686581 0.9485079 
1 1 1    9   22    4 o   11.648   0.5032  134.596   11.652  148.827   17.718  123.751   15.467   12.185   0.7270   11.112   0.6960 1.072676 1.006460 
1 1 1    9   22    5 o   14.875   0.4840  220.816   14.328  230.898   21.551  212.829   19.181   15.177   0.7100   14.574   0.6581 0.6034927 0.9680490 
1 1 1    9   22    6 o   7.2827   0.6407   51.842   9.2074   63.611   14.463   43.822   11.939   7.9591   0.9086   6.6063   0.9036 1.352870 1.281435 
1 1 1    9   22    7 o   17.508   0.4845  305.012   16.900  335.850   25.252  279.993   22.745   18.303   0.6898   16.712   0.6805 1.590668 0.9689590 
1 1 1    9   22    8 o   30.453   0.5333  932.193   32.405  896.954   46.911  964.352   44.814   29.898   0.7845   31.009   0.7226 -1.111006 1.066607 
1 1 1    9   22    9 o   21.967   0.5966  477.891   25.368  459.239   31.789  510.595   42.094   21.395   0.7429   22.539   0.9338 -1.143589 1.193277 
1 1 1    9   22   10 o   22.563   0.6100  520.204   26.395  545.128   33.395  478.711   43.088   23.311   0.7163   21.814   0.9876 1.496979 1.220007 
1 1 1    9   22   11 o   12.694   0.7887  161.779   20.024  161.779   20.024   0.0000   0.0000   12.694   0.7887  ?   ?       ?      ? 
1 1 1    9   22   12 o   44.266   1.2807  1981.09  113.383  1981.09  113.383   0.0000   0.0000   44.266   1.2807  ?   ?       ?      ? 
1 1 1    9   22   13 o   9.1608   0.8685   86.855   15.509   71.299   23.243   99.339   20.823   8.3908   1.3851   9.9309   1.0484 -1.540049 1.737096 
1 1 1    9   22   14 o   40.977   0.7222  1650.50   56.575  1560.67   69.534  1826.44   97.313   39.403   0.8823   42.552   1.1435 -3.148609 1.444312 
1 1 1    9   22   15 o   11.432   0.8268  131.346   18.903  131.346   18.903   0.0000   0.0000   11.432   0.8268  ?   ?       ?      ? 
1 1 1    9   22   16 o   19.955   0.5953  399.333   23.758  399.333   23.758   0.0000   0.0000   19.955   0.5953  ?   ?       ?      ? 
1 1 1    9   22   17 o   32.927   0.6420  1087.92   42.278  1087.92   42.278   0.0000   0.0000   32.927   0.6420  ?   ?       ?      ? 
1 1 1    9   22   18 o   31.267   0.6445  993.148   34.737  1002.39   40.127  965.510   69.390   31.611   0.6347   30.922   1.1220 0.6889057 1.289069 
1 1 1    9   22   19 o   15.488   0.6542  234.065   19.273  218.503   23.498  266.052   33.689   14.741   0.7970   16.235   1.0376 -1.493947 1.308356 
1 1 1    9   22   20 o   11.144   0.7545  119.317   16.008  106.581   19.425  146.279   28.263   10.278   0.9450   12.011   1.1765 -1.733453 1.509058 
1 1 1    9   22   21 o   21.593   0.6451  462.588   26.220  448.194   31.834  492.944   46.232   21.109   0.7541   22.078   1.0470 -0.9691792 1.290276 
1 1 1    9   22   22 o   15.704   0.6516  243.489   19.709  229.930   24.452  268.634   33.299   15.110   0.8091   16.298   1.0216 -1.188293 1.303185 
1 1 1    9   22   23 o   24.562   0.6082  605.766   29.879  605.766   29.879   0.0000   0.0000   24.562   0.6082  ?   ?       ?      ? 
1 1 1    9   22   24 o   16.761   0.6311  282.195   21.154  282.195   21.154   0.0000   0.0000   16.761   0.6311  ?   ?       ?      ? 
1 1 1    9   22   25 o   19.855   0.6251  396.017   24.821  396.017   24.821   0.0000   0.0000   19.855   0.6251  ?   ?       ?      ? 
1 1 1    9   22   26 o   10.977   0.7707  115.810   14.769  109.483   16.929  135.963   30.214   10.419   0.8124   11.534   1.3098 -1.114470 1.541307 
1 1 1    9   22   27 o   13.685   0.6998  175.307   16.368  163.263   18.517  218.359   35.009   12.733   0.7271   14.638   1.1958 -1.905456 1.399554 
1 1 1    9   22   28 o   18.152   0.6895  321.395   20.161  312.980   22.470  356.148   45.664   17.638   0.6370   18.666   1.2232 -1.027794 1.379094 
1 1 1    9   22   29 o   23.227   0.6210  538.679   24.904  531.516   28.639  560.894   50.434   22.984   0.6230   23.470   1.0744 -0.4858685 1.242006 
1 1 1    9   22   30 o   4.0140   1.0881   11.863   11.362   11.656   13.444   12.379   21.257   3.7265   1.3714   4.3015   1.6898 -0.5750248 2.176256 
1 1 1    9   22   31 o   19.187   0.7633  375.875   29.265  355.371   40.713  397.792   42.094   18.641   1.0920   19.732   1.0666 -1.091307 1.526508 
1 1 1    9   22   32 f   13.984   0.8261  201.305   23.057  184.146   32.016  219.794   33.233   13.355   1.1987   14.613   1.1371 -1.258523 1.652235 
1 1 1    9   22   33 o   13.743   0.8305  195.159   22.811  185.664   31.622  205.461   32.938   13.393   1.1806   14.094   1.1685 -0.7008038 1.661094 
1 1 1    9   22   34 f   11.340   0.9080  137.430   20.045  166.271   27.753  105.972   28.984   12.681   1.0943   10.000   1.4492 2.680470 1.815925 
1 1 1    9   22   35 o   7.7387   1.7122   67.586   25.799   0.0000   0.0000   67.586   25.799  ?   ?    7.7387   1.7122      ?      ? 
1 1 1    9   22   36 o   8.3039   1.6434   77.543   26.327   0.0000   0.0000   77.543   26.327  ?   ?    8.3039   1.6434      ?      ? 
1 1 1    9   22   37 o   12.032   1.2696  154.248   30.552   0.0000   0.0000  154.248   30.552  ?   ?    12.032   1.2696      ?      ? 
1 1 1    9   22   38 o   10.145   0.9593  107.565   19.464   0.0000   0.0000  107.565   19.464  ?   ?    10.145   0.9593      ?      ? 
1 1 1    9   22   39 f   9.3929   1.0268   93.574   19.289   0.0000   0.0000   93.574   19.289  ?   ?    9.3929   1.0268      ?      ? 
1 1 1    9   22   40 o   6.1088   1.3993   43.295   16.728   0.0000   0.0000   43.295   16.728  ?   ?    6.1088   1.3993      ?      ? 
1 1 1    9   22   41 o   6.9730   1.2856   55.813   17.268   0.0000   0.0000   55.813   17.268  ?   ?    6.9730   1.2856      ?      ? 
1 1 1    9   22   42 f   9.3325   0.7239   95.037   13.495   88.853   18.864  101.518   19.312   9.0032   1.0476   9.6617   0.9994 -0.6584654 1.447900 
1 1 1    9   23    0 o   33.442   0.6209  1121.04   40.231  1115.03   50.871  1131.07   65.735   33.340   0.7629   33.545   0.9798 -0.2051353 1.241793 
1 1 1    9   23    1 o   32.525   0.6181  1065.60   38.928  1075.75   49.368  1048.90   63.300   32.748   0.7537   32.302   0.9798 0.4456062 1.236176 
1 1 1    9   23    2 o   26.405   0.5761  704.161   29.601  719.435   37.952  680.435   47.301   26.785   0.7085   26.026   0.9087 0.7593765 1.152258 
1 1 1    9   23    3 o   31.429   0.5261  993.586   32.970  946.337   47.812  1036.43   45.526   30.710   0.7784   32.148   0.7081 -1.438005 1.052295 
1 1 1    9   23    4 o   20.757   0.4818  433.128   19.931  416.720   29.118  447.592   27.340   20.384   0.7142   21.131   0.6469 -0.7471352 0.9636629 
1 1 1    9   23    5 o   4.6158   0.8689   22.498   8.4985   13.646   12.489   30.133   11.598   3.8601   1.3321   5.3716   1.1160 -1.511412 1.737868 
1 1 1    9   23    6 o   29.677   0.6393  868.730   36.265  831.915   44.664  939.963   62.128   28.790   0.7757   30.563   1.0164 -1.772600 1.278567 
1 1 1    9   23    7 o   27.848   0.6594  806.971   34.335  865.816   42.611  698.023   57.980   29.376   0.7253   26.320   1.1015 3.056416 1.318791 
1 1 1    9   23    8 f   45.944   0.8047  2166.32   69.453  2244.77   85.629  2015.48  118.742   47.252   0.9061   44.635   1.3301 2.616322 1.609430 
1 1 1    9   23    9 o   32.791   0.7899  1079.77   51.802  1079.77   51.802   0.0000   0.0000   32.791   0.7899  ?   ?       ?      ? 
1 1 1    9   23   10 o   13.193   0.7748  174.758   20.444  174.758   20.444   0.0000   0.0000   13.193   0.7748  ?   ?       ?      ? 
1 1 1    9   23   11 o   9.1763   0.9057   84.659   16.621   84.659   16.621   0.0000   0.0000   9.1763   0.9057  ?   ?       ?      ? 
1 1 1    9   23   12 f   15.954   0.7345  255.487   23.438  255.487   23.438   0.0000   0.0000   15.954   0.7345  ?   ?       ?      ? 
1 1 1    9   23   13 o   33.311   0.7899  1114.86   52.623  1114.86   52.623   0.0000   0.0000   33.311   0.7899  ?   ?       ?      ? 
1 1 1    9   23   14 o   49.794   0.8156  2478.42   77.214  2417.49   94.890  2597.84  132.841   48.979   0.9687   50.610   1.3124 -1.631798 1.631171 
1 1 1    9   23   15 o   25.552   0.5989  657.247   26.790  657.736   31.123  655.847   52.637   25.607   0.6077   25.496   1.0322 0.1105671 1.197841 
1 1 1    9   23   16 o   16.369   0.5597  243.342   16.540  213.643   19.127  331.373   32.931   14.592   0.6554   18.146   0.9074 -3.553652 1.119319 
1 1 1    9   23   17 f   12.603   0.6346  151.657   14.194  142.807   16.400  178.081   28.338   11.926   0.6875   13.281   1.0669 -1.354430 1.269223 
1 1 1    9   23   18 o   5.2366   0.9703   32.477   10.763   40.638   12.409   7.6938   21.624   6.3447   0.9779   4.1285   1.6762 2.216205 1.940594 
1 1 1    9   23   19 o   13.141   0.6969  170.089   17.482  160.722   21.446  188.638   30.179   12.631   0.8489   13.650   1.1055 -1.018485 1.393822 
1 1 1    9   23   20 f   10.638   0.7571  106.471   15.456   87.148   18.879  145.738   26.913   9.2843   1.0167   11.992   1.1221 -2.707716 1.514227 
1 1 1    9   23   21 o   15.573   0.6755  240.666   19.852  232.411   24.149  257.871   34.862   15.192   0.7948   15.954   1.0926 -0.7617378 1.351058 
1 1 1    9   23   22 o   27.297   0.6534  733.916   33.635  699.502   40.781  807.127   59.481   26.360   0.7735   28.235   1.0533 -1.874968 1.306857 
1 1 1    9   23   23 o   7.2757   0.9425   53.479   13.715   53.479   13.715   0.0000   0.0000   7.2757   0.9425  ?   ?       ?      ? 
1 1 1    9   23   24 o   9.4614   0.7992   90.210   15.124   90.210   15.124   0.0000   0.0000   9.4614   0.7992  ?   ?       ?      ? 
1 1 1    9   23   25 o   3.9342   1.3483   14.618   12.783   14.618   12.783   0.0000   0.0000   3.9342   1.3483  ?   ?       ?      ? 
1 1 1    9   23   26 f   13.875   0.6953  193.776   19.295  193.776   19.295   0.0000   0.0000   13.875   0.6953  ?   ?       ?      ? 
1 1 1    9   23   27 o   3.7729   1.0993   6.9457   11.596   8.8065   12.993  -0.3383   25.707   3.4891   1.3344   4.0567   1.7474 -0.5676045 2.198661 
1 1 1    9   23   28 o   24.473   0.6352  601.768   26.410  597.396   30.188  616.029   54.522   24.367   0.6194   24.579   1.1091 -0.2121544 1.270369 
1 1 1    9   23   29 o   25.749   0.6431  646.378   27.819  625.301   31.461  721.930   59.566   24.919   0.6313   26.578   1.1206 -1.659111 1.286144 
1 1 1    9   23   30 o   6.9123   1.2422   51.595   15.370   51.482   17.555   51.963   31.807   6.9564   1.3099   6.8681   2.1110 0.8832026E-01 2.484386 
1 1 1    9   23   31 o   5.5063   1.1545   34.111   13.970   41.348   17.279   20.446   23.741   6.1721   1.4281   4.8405   1.8145 1.331674 2.309054 
1 1 1    9   23   32 o   8.9063   0.9651   87.527   15.431   94.656   19.087   74.074   26.218   9.6099   0.9931   8.2026   1.6552 1.407232 1.930276 
1 1 1    9   23   33 o   15.689   0.6895  251.396   20.368  248.530   24.878  257.222   35.474   15.624   0.7962   15.755   1.1258 -0.1309891 1.378900 
1 1 1    9   23   34 o   9.7296   0.8785  102.166   15.806  107.765   19.385   91.062   27.301   10.235   0.9470   9.2244   1.4798 1.010541 1.756904 
1 1 1    9   23   35 o   11.226   0.8004  134.200   16.738  139.215   20.538  124.282   28.883   11.639   0.8823   10.812   1.3357 0.8278818 1.600821 
1 1 1    9   23   36 f   3.4119   1.0397   1.2553   12.322  -0.2283   15.258   4.0375   20.895   3.0818   1.3368   3.7420   1.5927 -0.6601677 2.079355 
1 1 1    9   23   37 o   3.6800   1.0699   7.5021   12.884   13.496   16.214  -2.7669   21.223   3.9068   1.4915   3.4533   1.5343 0.4535367 2.139778 
1 1 1    9   23   38 o   11.398   0.6523  137.305   14.682  160.098   20.671  114.100   20.857   12.409   0.8329   10.387   1.0040 2.022664 1.304534 
1 1 1    9   23   39 o   13.797   0.7036  196.120   18.466  222.412   32.165  183.193   22.553   14.358   1.1201   13.236   0.8519 1.121799 1.407260 
1 1 1    9   23   40 o   10.919   0.9037  126.493   19.736   0.0000   0.0000  126.493   19.736  ?   ?    10.919   0.9037      ?      ? 
1 1 1    9   23   41 o   4.5068   1.4852   24.446   15.525   0.0000   0.0000   24.446   15.525  ?   ?    4.5068   1.4852      ?      ? 
1 1 1    9   24    0 o   22.486   0.5516  512.681   23.971  528.488   30.486  487.083   38.796   22.956   0.6640   22.015   0.8811 0.9412060 1.103300 
1 1 1    9   24    1 o   24.707   0.5577  603.942   27.003  570.940   34.470  656.362   43.443   23.854   0.7225   25.560   0.8498 -1.705845 1.115450 
1 1 1    9   24    2 o   21.208   0.6914  451.186   29.324  451.186   29.324   0.0000   0.0000   21.208   0.6914  ?   ?       ?      ? 
1 1 1    9   24    3 o   9.2671   0.8064   86.251   14.947   86.251   14.947   0.0000   0.0000   9.2671   0.8064  ?   ?       ?      ? 
1 1 1    9   24    4 o   37.876   0.8209  1441.08   62.184  1441.08   62.184   0.0000   0.0000   37.876   0.8209  ?   ?       ?      ? 
1 1 1    9   24    5 o   27.957   0.7398  784.448   41.366  784.448   41.366   0.0000   0.0000   27.957   0.7398  ?   ?       ?      ? 
1 1 1    9   24    6 o   42.525   0.8788  1817.68   74.743  1817.68   74.743   0.0000   0.0000   42.525   0.8788  ?   ?       ?      ? 
1 1 1    9   24    7 o   30.402   0.7665  927.870   46.609  927.870   46.609   0.0000   0.0000   30.402   0.7665  ?   ?       ?      ? 
1 1 1    9   24    8 o   23.311   0.5884  544.668   27.432  544.668   27.432   0.0000   0.0000   23.311   0.5884  ?   ?       ?      ? 
1 1 1    9   24    9 o   6.7341   0.8852   49.274   11.116   57.053   14.254   37.196   17.761   7.5298   0.9465   5.9384   1.4961 1.591351 1.770344 
1 1 1    9   24   10 o   21.340   0.5870  447.404   24.425  414.414   30.799  503.322   40.098   20.313   0.7581   22.367   0.8964 -2.053984 1.173951 
1 1 1    9   24   11 o   44.276   0.7581  1959.71   64.358  1913.75   79.890  2044.66  108.622   43.599   0.9162   44.953   1.2082 -1.354469 1.516284 
1 1 1    9   24   12 o   19.713   0.5942  393.131   22.587  399.581   28.532  382.303   36.969   19.947   0.7152   19.479   0.9490 0.4677715 1.188304 
1 1 1    9   24   13 o   23.840   0.5996  566.758   27.580  553.585   34.523  589.997   45.853   23.477   0.7352   24.202   0.9473 -0.7251778 1.199136 
1 1 1    9   24   14 f   17.244   0.6076  295.068   20.073  285.603   24.844  312.867   34.068   16.864   0.7366   17.624   0.9665 -0.7599030 1.215202 
1 1 1    9   24   15 f   21.160   0.5635  431.364   21.331  409.759   24.804  492.710   41.796   20.209   0.6137   22.110   0.9452 -1.901312 1.126933 
1 1 1    9   24   16 o   12.379   0.6368  151.224   13.888  147.723   16.100  161.405   27.455   12.128   0.6638   12.630   1.0869 -0.5028353 1.273519 
1 1 1    9   24   17 o   18.945   0.5713  347.519   19.215  332.421   22.270  391.499   38.010   18.198   0.6119   19.693   0.9651 -1.495392 1.142694 
1 1 1    9   24   18 o   7.4304   0.9217   59.258   11.444   61.341   13.264   53.190   22.639   7.8023   0.8500   7.0585   1.6357 0.7437963 1.843361 
1 1 1    9   24   19 o   27.171   0.6372  731.286   32.997  701.906   40.520  789.122   56.852   26.409   0.7672   27.934   1.0176 -1.524900 1.274406 
1 1 1    9   24   20 o   19.765   0.6194  375.505   23.530  332.225   28.870  461.146   40.610   18.163   0.7947   21.367   0.9503 -3.203869 1.238813 
1 1 1    9   24   21 o   30.140   0.6596  897.216   37.747  855.789   46.101  981.477   65.748   29.150   0.7908   31.130   1.0560 -1.980732 1.319262 
1 1 1    9   24   22 o   18.891   0.6591  358.403   23.523  354.102   28.799  367.026   40.775   18.753   0.7679   19.030   1.0713 -0.2772064 1.318101 
1 1 1    9   24   23 o   15.784   0.7829  251.079   24.713  251.079   24.713   0.0000   0.0000   15.784   0.7829  ?   ?       ?      ? 
1 1 1    9   24   24 o   7.7758   0.9212   61.144   14.326   61.144   14.326   0.0000   0.0000   7.7758   0.9212  ?   ?       ?      ? 
1 1 1    9   24   25 o   15.319   0.6402  236.039   19.614  236.039   19.614   0.0000   0.0000   15.319   0.6402  ?   ?       ?      ? 
1 1 1    9   24   26 o   19.667   0.6344  389.211   24.954  389.211   24.954   0.0000   0.0000   19.667   0.6344  ?   ?       ?      ? 
1 1 1    9   24   27 o   26.513   0.6315  716.577   28.769  720.955   33.169  703.281   57.799   26.766   0.6196   26.260   1.1005 0.5065403 1.262955 
1 1 1    9   24   28 o   21.128   0.6256  442.966   22.640  434.118   25.898  471.647   46.627   20.763   0.6237   21.492   1.0847 -0.7287636 1.251248 
1 1 1    9   24   29 o   10.812   0.9018  117.059   15.137  114.940   16.722  126.675   35.624   10.655   0.7847   10.968   1.6240 -0.3126478 1.803633 
1 1 1    9   24   30 o   6.8998   1.1797   61.445   15.642   72.462   17.766   23.461   32.988   8.4028   1.0572   5.3967   2.1093 3.006162 2.359415 
1 1 1    9   24   31 o   8.7596   1.0989   75.737   16.113   69.533   18.285   97.293   34.082   8.2091   1.1137   9.3100   1.8948 -1.100877 2.197884 
1 1 1    9   24   32 o   11.794   0.8150  140.402   17.641  134.405   20.938  155.073   32.750   11.454   0.9140   12.133   1.3496 -0.6793156 1.629954 
1 1 1    9   24   33 o   18.519   0.6864  361.271   23.379  375.093   28.364  331.986   41.287   19.199   0.7387   17.840   1.1572 1.359665 1.372845 
1 1 1    9   24   34 o   7.6545   1.1618   65.382   17.800   90.375   25.919   43.072   24.488   9.1859   1.4108   6.1232   1.8463 3.062767 2.323602 
1 1 1    9   24   35 o   5.3017   1.1483   32.482   13.586   38.286   17.131   22.645   22.302   5.8295   1.4697   4.7740   1.7647 1.055544 2.296552 
1 1 1    9   24   36 o   7.8234   1.0397   71.628   15.053   80.099   19.012   57.395   24.644   8.7030   1.0923   6.9439   1.7694 1.759095 2.079364 
1 1 1    9   24   37 o   6.0355   0.9765   41.673   11.586   49.032   16.628   34.729   16.153   6.5988   1.3061   5.4721   1.4519 1.126698 1.952979 
1 1 1    9   24   38 o   3.3810   0.8596   0.1593   10.238 -29.9197   15.162   25.362   13.879   2.0674   1.0198   4.6946   1.3840 -2.627205 1.719147 
1 1 1    9   24   39 o   3.4466   0.9873   7.9812   10.947   0.3049   16.175   14.469   14.870   3.0902   1.3576   3.8031   1.4339 -0.7129567 1.974666 
1 1 1    9   24   40 o   3.9090   0.9559   14.604   10.647  -2.7737   15.771   29.156   14.432   2.8969   1.3023   4.9212   1.3998 -2.024313 1.911890 
1 1 1    9   25    0 o   42.825   0.7280  1812.17   59.153  1741.45   72.289  1955.48  102.907   41.627   0.8683   44.023   1.1688 -2.395603 1.456024 
1 1 1    9   25    1 o   41.939   0.7120  1716.26   57.036  1598.35   69.846  1952.25   98.814   39.878   0.8757   44.001   1.1229 -4.122593 1.423989 
1 1 1    9   25    2 o   24.351   0.5988  586.248   27.789  565.449   34.152  627.000   47.803   23.738   0.7193   24.963   0.9575 -1.225401 1.197579 
1 1 1    9   25    3 o   27.714   0.6178  759.738   32.648  732.758   40.149  812.401   56.094   27.019   0.7430   28.409   0.9873 -1.389790 1.235607 
1 1 1    9   25    4 o   17.007   0.4246  288.242   14.380  272.564   19.276  307.919   21.594   16.490   0.5845   17.524   0.6161 -1.034550 0.8492436 
1 1 1    9   25    5 o   42.610   0.6705  1807.05   51.418  1781.13   60.487  1874.57   97.629   42.124   0.7180   43.095   1.1327 -0.9706535 1.341087 
1 1 1    9   25    6 o   11.781   0.5702  143.679   12.307  150.701   14.907  128.651   21.808   12.259   0.6080   11.302   0.9648 0.9564152 1.140389 
1 1 1    9   25    7 o   32.891   0.5862  1061.62   35.102  1026.45   41.439  1150.99   66.050   31.985   0.6478   33.797   0.9771 -1.812876 1.172369 
1 1 1    9   25    8 o   22.356   0.5459  506.051   22.127  511.343   26.319  493.292   40.865   22.581   0.5828   22.132   0.9232 0.4493484 1.091784 
1 1 1    9   25    9 o   13.436   0.6116  183.560   15.927  189.865   20.371  173.645   25.547   13.747   0.7409   13.125   0.9732 0.6221514 1.223119 
1 1 1    9   25   10 o   5.4361   0.9037   32.972   10.654   48.706   13.914   10.672   16.565   6.9511   1.0009   3.9211   1.5050 3.029963 1.807419 
1 1 1    9   25   11 o   28.256   0.6289  805.351   34.224  811.101   43.045  795.469   56.428   28.417   0.7574   28.095   1.0043 0.3222198 1.257847 
1 1 1    9   25   12 o   29.274   0.6193  841.208   34.968  787.080   43.405  941.303   59.026   27.985   0.7755   30.562   0.9657 -2.577335 1.238512 
1 1 1    9   25   13 o   32.840   0.6766  1109.27   42.026  1158.89   52.301  1018.84   70.603   33.947   0.7703   31.733   1.1125 2.214027 1.353149 
1 1 1    9   25   14 o   18.533   0.5849  338.335   21.071  315.996   26.458  377.071   34.840   17.727   0.7463   19.339   0.9008 -1.612770 1.169753 
1 1 1    9   25   15 o   24.415   0.5705  583.612   24.894  564.402   29.034  636.930   48.370   23.712   0.6122   25.118   0.9628 -1.406729 1.141009 
1 1 1    9   25   16 o   13.506   0.6461  189.583   15.179  195.765   17.730  172.610   29.376   13.962   0.6349   13.050   1.1255 0.9113045 1.292217 
1 1 1    9   25   17 o   10.541   0.7040  114.050   12.982  115.997   15.147  108.659   25.203   10.741   0.7051   10.340   1.2187 0.4007683 1.407950 
1 1 1    9   25   18 o   10.090   0.7447  106.703   12.892  110.504   14.974   95.815   25.346   10.482   0.7142   9.6969   1.3069 0.7855253 1.489334 
1 1 1    9   25   19 o   3.3065   0.9605   4.2855   10.002   9.2849   11.668  -9.5744   19.427   3.4283   1.2746   3.1848   1.4373 0.2434146 1.921027 
1 1 1    9   25   20 o   17.976   0.6534  329.161   22.237  335.325   27.497  317.506   37.807   18.252   0.7533   17.701   1.0679 0.5502548 1.306852 
1 1 1    9   25   21 o   14.024   0.6802  193.409   18.264  180.982   22.452  217.716   31.402   13.395   0.8381   14.652   1.0716 -1.256870 1.360377 
1 1 1    9   25   22 o   20.314   0.6374  406.529   24.599  384.943   30.026  450.593   42.900   19.544   0.7682   21.084   1.0174 -1.539568 1.274806 
1 1 1    9   25   23 o   22.615   0.6410  504.809   27.607  478.671   33.795  557.237   47.864   21.790   0.7755   23.441   1.0209 -1.650887 1.282076 
1 1 1    9   25   24 f   11.584   0.7172  135.236   16.616  135.236   16.616   0.0000   0.0000   11.584   0.7172  ?   ?       ?      ? 
1 1 1    9   25   25 o   13.971   0.6739  196.581   18.831  196.581   18.831   0.0000   0.0000   13.971   0.6739  ?   ?       ?      ? 
1 1 1    9   25   26 o   15.159   0.6592  231.504   19.985  231.504   19.985   0.0000   0.0000   15.159   0.6592  ?   ?       ?      ? 
1 1 1    9   25   27 o   2.9926   0.9283  -2.5462   10.507   3.1125   12.554 -15.7729   19.194   3.0562   1.2630   2.9291   1.3609 0.1270301 1.856640 
1 1 1    9   25   28 o   5.5885   1.0878   32.730   11.709   31.381   13.867   36.082   21.855   5.4015   1.2994   5.7755   1.7448 -0.3739228 2.175517 
1 1 1    9   25   29 o   7.7798   1.1274   50.932   13.296   43.160   14.429   94.657   34.224   6.3724   1.1754   9.1872   1.9242 -2.814862 2.254834 
1 1 1    9   25   30 o   3.5304   1.1229  -3.5846   13.346  -2.7734   14.831  -7.0371   30.597   2.9562   1.2993   4.1046   1.8318 -1.148394 2.245804 
1 1 1    9   25   31 o   6.0337   1.2807   39.121   14.521   38.679   16.213   40.915   32.648   5.9389   1.3896   6.1285   2.1517 -0.1895423 2.561393 
1 1 1    9   25   32 o   9.1284   1.1954  106.910   16.768  117.885   18.987   68.026   35.739   10.721   0.8855   7.5356   2.2207 3.185631 2.390744 
1 1 1    9   25   33 o   5.2927   1.2987   20.981   13.890   13.987   15.365   52.246   32.485   3.9432   1.4633   6.6421   2.1460 -2.698869 2.597429 
1 1 1    9   25   34 o   7.5003   1.0666   61.071   14.308   59.106   16.905   66.037   26.869   7.4945   1.1278   7.5061   1.8107 -0.1162195E-01 2.133195 
1 1 1    9   25   35 o   12.898   0.7373  172.684   18.145  166.811   22.382  183.944   30.993   12.675   0.8829   13.121   1.1811 -0.4454451 1.474620 
1 1 1    9   25   36 o   5.1977   1.0255   32.963   13.192   50.489   16.669   3.5773   21.583   6.7070   1.2895   3.6884   1.5949 3.018623 2.050966 
1 1 1    9   25   37 o   9.1883   0.7454   92.805   13.096   64.656   18.786  119.423   18.268   7.6899   1.2214   10.687   0.8547 -2.996647 1.490782 
1 1 1    9   25   38 o   5.9264   0.9911   41.903   11.631   35.190   16.909   47.932   16.025   5.3947   1.5084   6.4581   1.2859 -1.063326 1.982119 
1 1 1    9   25   39 o   12.215   0.6192  158.830   15.114  153.296   21.524  164.213   21.228   11.986   0.8979   12.444   0.8530 -0.4576283 1.238416 
1 1 1    9   26    0 o   35.724   0.4880  1270.94   34.548  1209.84   45.434  1354.71   53.196   34.721   0.6543   36.727   0.7242 -2.005459 0.9759949 
1 1 1    9   26    1 o   35.316   0.5939  1238.20   38.143  1215.85   45.145  1293.96   71.306   34.808   0.6485   35.824   0.9952 -1.015907 1.187870 
1 1 1    9   26    2 o   13.704   0.5032  183.118   13.003  172.986   15.736  204.927   23.087   13.133   0.5991   14.276   0.8086 -1.143466 1.006362 
1 1 1    9   26    3 o   42.703   0.6724  1838.44   51.513  1839.73   60.704  1835.10   97.369   42.801   0.7091   42.604   1.1427 0.1972542 1.344873 
1 1 1    9   26    4 o   17.546   0.4921  297.706   16.292  276.844   19.678  343.165   29.048   16.614   0.5922   18.477   0.7861 -1.862709 0.9841703 
1 1 1    9   26    5 o   23.921   0.5288  573.844   23.275  572.299   27.888  577.391   42.254   23.890   0.5837   23.953   0.8820 -0.6341743E-01 1.057656 
1 1 1    9   26    6 o   18.631   0.5122  343.784   17.762  335.799   21.380  361.574   31.912   18.300   0.5841   18.963   0.8414 -0.6621780 1.024325 
1 1 1    9   26    7 o   6.6290   0.8178   50.311   9.4394   58.841   11.544   33.102   16.397   7.6540   0.7541   5.6040   1.4514 2.049991 1.635608 
1 1 1    9   26    8 o   30.035   0.5625  879.480   30.942  841.592   36.606  974.291   57.907   28.964   0.6319   31.106   0.9308 -2.141890 1.125054 
1 1 1    9   26    9 o   11.069   0.6329  124.896   13.704  131.662   17.917  115.358   21.272   11.444   0.7828   10.694   0.9946 0.7496023 1.265729 
1 1 1    9   26   10 o   12.944   0.6071  166.304   15.496  155.095   20.031  183.008   24.453   12.415   0.8067   13.474   0.9074 -1.059787 1.214153 
1 1 1    9   26   11 o   32.992   0.6531  1087.84   41.672  1059.69   52.312  1136.72   68.937   32.447   0.8061   33.537   1.0278 -1.090263 1.306196 
1 1 1    9   26   12 o   13.757   0.6132  189.925   16.382  187.477   20.751  193.975   26.689   13.652   0.7600   13.862   0.9627 -0.2100859 1.226498 
1 1 1    9   26   13 o   22.674   0.5983  514.617   26.064  506.120   32.492  529.953   43.651   22.436   0.7241   22.912   0.9526 -0.4764442 1.196555 
1 1 1    9   26   14 o   28.130   0.6198  790.815   33.573  772.401   41.910  823.793   56.087   27.706   0.7563   28.553   0.9822 -0.8466816 1.239621 
1 1 1    9   26   15 o   33.356   0.6210  1108.85   36.815  1093.51   42.987  1151.08   71.310   32.991   0.6515   33.721   1.0574 -0.7296486 1.241954 
1 1 1    9   26   16 o   43.654   0.7323  1950.35   55.584  1973.67   64.558  1883.53  109.283   44.295   0.7287   43.013   1.2703 1.281250 1.464512 
1 1 1    9   26   17 o   4.5261   1.0476   18.692  10.0000   16.424   11.703   24.829   19.249   4.0468   1.2860   5.0054   1.6540 -0.9586086 2.095149 
1 1 1    9   26   18 o   14.006   0.6058  187.328   15.121  175.778   17.504  221.298   30.018   13.224   0.6618   14.787   1.0150 -1.563059 1.211690 
1 1 1    9   26   19 o   39.501   0.6787  1542.85   46.994  1506.26   54.328  1651.58   93.659   38.694   0.7020   40.308   1.1618 -1.613827 1.357424 
1 1 1    9   26   20 o   14.210   0.6641  197.767   18.269  180.227   22.717  229.873   30.736   13.362   0.8501   15.059   1.0205 -1.697274 1.328209 
1 1 1    9   26   21 o   22.625   0.6546  524.967   27.830  539.816   34.252  496.117   47.743   23.149   0.7398   22.102   1.0801 1.047548 1.309139 
1 1 1    9   26   22 o   20.848   0.6265  424.470   25.120  388.231   30.957  494.323   42.980   19.615   0.7891   22.081   0.9732 -2.466539 1.252967 
1 1 1    9   26   23 o   15.348   0.6712  229.745   19.735  209.270   24.185  270.543   34.139   14.387   0.8405   16.309   1.0466 -1.922316 1.342333 
1 1 1    9   26   24 o   28.489   0.6253  816.822   35.631  816.822   35.631   0.0000   0.0000   28.489   0.6253  ?   ?       ?      ? 
1 1 1    9   26   25 o   11.252   0.7516  127.887   16.915  127.887   16.915   0.0000   0.0000   11.252   0.7516  ?   ?       ?      ? 
1 1 1    9   26   26 o   17.609   0.6306  312.494   22.209  312.494   22.209   0.0000   0.0000   17.609   0.6306  ?   ?       ?      ? 
1 1 1    9   26   27 o   11.083   0.7537  124.427   16.706  124.427   16.706   0.0000   0.0000   11.083   0.7537  ?   ?       ?      ? 
1 1 1    9   26   28 o   10.878   0.7249  119.299   13.988  116.865   16.306  126.081   27.219   10.734   0.7596   11.021   1.2348 -0.2877998 1.449738 
1 1 1    9   26   29 o   4.3095   1.0396   9.8572   12.159  -6.5988   15.434   36.778   19.741   2.8486   1.2837   5.7703   1.6356 -2.921670 2.079221 
1 1 1    9   26   30 o   4.7299   1.1908   23.309   14.060   29.900   15.566  -5.9033   32.769   5.2162   1.4432   4.2435   1.8946 0.9727316 2.381677 
1 1 1    9   26   31 o   5.6734   1.2361   36.623   14.130   39.012   15.862   27.437   31.100   5.9570   1.3612   5.3898   2.0637 0.5671134 2.472167 
1 1 1    9   26   32 o   4.8516   1.2494   19.756   13.183   16.161   14.730   34.225   29.552   4.0647   1.4435   5.6384   2.0396 -1.573763 2.498705 
1 1 1    9   26   33 o   10.917   1.0445  130.563   22.395  132.889   29.307  127.297   34.720   11.129   1.3168   10.705   1.6216 0.4232531 2.088901 
1 1 1    9   26   34 o   3.4002   1.1108 -11.8108   17.140 -11.1031   21.623 -13.0073   28.116   3.1886   1.4683   3.6117   1.6671 -0.4231455 2.221502 
1 1 1    9   26   35 o   4.9117   1.2327   27.743   14.378   30.889   16.191   16.011   31.267   5.1543   1.4878   4.6691   1.9658 0.4851747 2.465388 
1 1 1    9   26   36 o   17.827   0.5586  330.173   19.901  312.102   27.822  349.106   28.477   17.316   0.8034   18.337   0.7765 -1.021500 1.117281 
1 1 1    9   26   37 o   3.7721   1.0112   13.410   10.676   19.234   15.401   8.0206   14.814   4.1586   1.4760   3.3856   1.3824 0.7729702 2.022333 
1 1 1    9   26   38 o   6.5158   0.9365   49.769   11.786   52.668   16.923   47.038   16.425   6.7173   1.3067   6.3144   1.3420 0.4029493 1.873045 
1 1 1    9   27    0 o   38.081   0.6079  1415.79   42.133  1358.77   49.655  1562.41   79.623   36.795   0.6748   39.367   1.0113 -2.572208 1.215739 
1 1 1    9   27    1 o   27.536   0.5422  766.317   27.180  772.821   32.403  750.878   49.924   27.761   0.5836   27.310   0.9140 0.4514675 1.084455 
1 1 1    9   27    2 o   14.185   0.5170  206.152   13.471  212.816   16.272  191.636   24.017   14.569   0.5584   13.800   0.8702 0.7694168 1.033945 
1 1 1    9   27    3 o   9.3463   0.5693   86.513   9.9746   84.128   12.072   91.646   17.708   9.1549   0.6593   9.5376   0.9283 -0.3827162 1.138640 
1 1 1    9   27    4 o   24.308   0.5228  589.367   23.435  582.405   28.066  605.395   42.585   24.096   0.5824   24.521   0.8683 -0.4249249 1.045561 
1 1 1    9   27    5 o   14.453   0.5167  210.894   13.954  212.631   16.985  207.287   24.475   14.558   0.5833   14.347   0.8530 0.2106466 1.033348 
1 1 1    9   27    6 o   12.673   0.5195  155.740   12.547  143.822   15.304  180.182   21.916   11.968   0.6394   13.379   0.8191 -1.410340 1.039056 
1 1 1    9   27    7 o   29.456   0.5608  860.803   30.277  842.838   36.019  904.074   55.899   28.975   0.6215   29.936   0.9336 -0.9611740 1.121593 
1 1 1    9   27    8 o   15.435   0.5753  243.036   17.343  256.680   22.617  223.561   27.021   15.981   0.7076   14.890   0.9074 1.090818 1.150679 
1 1 1    9   27    9 o   6.9378   0.8028   49.607   10.724   50.202   14.100   48.790   16.517   7.0491   1.0001   6.8266   1.2560 0.2224493 1.605550 
1 1 1    9   27   10 o   27.171   0.6011  731.294   31.947  687.309   40.598  802.822   51.771   26.133   0.7768   28.209   0.9176 -2.075394 1.202255 
1 1 1    9   27   11 o   19.036   0.5758  360.668   21.402  346.052   27.207  384.395   34.665   18.548   0.7334   19.523   0.8878 -0.9742889 1.151553 
1 1 1    9   27   12 o   20.690   0.5783  423.840   23.259  401.556   29.272  462.004   38.308   19.980   0.7325   21.400   0.8950 -1.420277 1.156580 
1 1 1    9   27   13 o   35.764   0.6697  1267.67   46.169  1205.64   57.418  1381.14   77.660   34.590   0.8300   36.937   1.0512 -2.347324 1.339390 
1 1 1    9   27   14 o   22.996   0.5733  535.418   23.488  538.707   27.598  526.778   44.734   23.164   0.5957   22.828   0.9798 0.3356419 1.146689 
1 1 1    9   27   15 o   5.9254   0.8918   39.271   10.040   46.321   12.561   26.803   16.705   6.7724   0.9274   5.0784   1.5235 1.694038 1.783564 
1 1 1    9   27   16 o   29.706   0.6108  895.851   32.053  902.434   37.494  877.982   61.778   29.971   0.6255   29.440   1.0492 0.5312252 1.221507 
1 1 1    9   27   17 o   18.690   0.5642  340.685   18.991  326.756   22.222  378.413   36.572   18.034   0.6161   19.346   0.9452 -1.311817 1.128301 
1 1 1    9   27   18 o   6.9542   0.9106   49.660   11.167   48.790   13.158   51.901   21.115   6.9440   0.9475   6.9643   1.5553 -0.2033377E-01 1.821136 
1 1 1    9   27   19 o   7.4971   0.9124   58.779   11.799   59.170   13.835   57.737   22.597   7.6505   0.9042   7.3438   1.5850 0.3066115 1.824761 
1 1 1    9   27   20 o   11.429   0.7686  135.450   16.764  142.461   21.127  123.531   27.547   11.868   0.8901   10.990   1.2532 0.8775711 1.537149 
1 1 1    9   27   21 o   11.914   0.7137  136.701   16.544  111.598   20.708  180.999   27.507   10.485   0.9875   13.344   1.0307 -2.859082 1.427411 
1 1 1    9   27   22 o   18.162   0.6580  335.735   22.663  338.570   28.002  330.352   38.586   18.314   0.7645   18.010   1.0712 0.3045139 1.316059 
1 1 1    9   27   23 o   13.473   0.7554  195.324   18.793  217.671   23.423  154.945   31.486   14.673   0.7982   12.274   1.2827 2.399077 1.510742 
1 1 1    9   27   24 o   6.9639   1.3384   51.650   17.963   51.650   17.963   0.0000   0.0000   6.9639   1.3384  ?   ?       ?      ? 
1 1 1    9   27   25 o   18.944   0.6229  361.858   23.600  361.858   23.600   0.0000   0.0000   18.944   0.6229  ?   ?       ?      ? 
1 1 1    9   27   26 o   18.743   0.6243  354.574   23.402  354.574   23.402   0.0000   0.0000   18.743   0.6243  ?   ?       ?      ? 
1 1 1    9   27   27 f   22.809   0.6102  525.244   27.836  525.244   27.836   0.0000   0.0000   22.809   0.6102  ?   ?       ?      ? 
1 1 1    9   27   28 o   7.0242   1.0208   52.937   12.259   52.685   14.091   53.723   24.863   7.1585   0.9842   6.8898   1.7886 0.2687354 2.041529 
1 1 1    9   27   29 f   12.615   0.7490  172.945   17.377  189.659   21.488  141.360   29.540   13.637   0.7878   11.593   1.2740 2.044168 1.497929 
1 1 1    9   27   30 o   5.9352   1.2215   42.160   14.216   45.981   15.816   26.086   32.437   6.5090   1.2605   5.3613   2.0927 1.147681 2.443015 
1 1 1    9   27   31 o   16.847   0.7520  292.082   22.163  287.714   25.693  304.778   43.806   16.774   0.7659   16.921   1.2944 -0.1469364 1.504048 
1 1 1    9   27   32 o   13.701   0.8292  199.148   19.332  199.411   22.226  198.333   39.182   13.929   0.7978   13.474   1.4540 0.4547329 1.658491 
1 1 1    9   27   33 o   5.6195   1.3262   38.416   18.705   50.769   23.835   18.614   30.178   6.4727   1.7839   4.7664   1.9628 1.706303 2.652304 
1 1 1    9   27   34 o   7.9998   1.1927   87.542   16.479   99.022   18.966   52.183   33.286   9.6838   0.9793   6.3158   2.1751 3.368057 2.385374 
1 1 1    9   27   35 o   10.174   1.0477  119.348   17.415  120.161   20.086  116.886   34.950   10.659   0.9422   9.6879   1.8715 0.9711370 2.095320 
1 1 1    9   27   36 o   3.5482   1.0206   9.0528   11.331   5.7016   15.135   13.327   17.092   3.2727   1.3723   3.8236   1.5110 -0.5509088 2.041142 
1 1 1    9   27   37 o   4.4963   1.0786   22.980   11.936   13.911   16.058   34.176   17.842   3.7724   1.4725   5.2201   1.5764 -1.447698 2.157105 
1 1 1    9   28    0 o   18.496   0.4976  341.485   16.802  338.137   19.981  349.568   31.047   18.361   0.5441   18.631   0.8332 -0.2701740 0.9951234 
1 1 1    9   28    1 o   11.007   0.5624  127.115   11.047  134.298   13.177  110.132   20.261   11.570   0.5695   10.444   0.9700 1.125187 1.124774 
1 1 1    9   28    2 f   23.813   0.5076  552.059   22.505  523.065   26.931  619.165   40.972   22.830   0.5898   24.796   0.8262 -1.966486 1.015107 
1 1 1    9   28    3 o   20.719   0.4994  422.549   19.311  407.442   23.236  456.283   34.721   20.151   0.5766   21.288   0.8155 -1.137190 0.9987431 
1 1 1    9   28    4 o   30.125   0.5727  929.541   31.189  951.968   37.167  876.157   57.344   30.796   0.6035   29.455   0.9734 1.340839 1.145301 
1 1 1    9   28    5 o   17.665   0.5101  315.067   16.735  317.290   20.257  310.288   29.702   17.782   0.5696   17.549   0.8463 0.2335548 1.020115 
1 1 1    9   28    6 o   24.681   0.5274  606.039   24.115  595.165   28.948  630.697   43.592   24.350   0.5944   25.012   0.8714 -0.6620026 1.054847 
1 1 1    9   28    7 o   21.293   0.5178  452.423   20.495  446.378   24.699  465.785   36.724   21.088   0.5856   21.497   0.8542 -0.4085464 1.035631 
1 1 1    9   28    8 o   6.6723   0.8014   45.259   10.416   39.792   13.907   52.244   15.721   6.1638   1.1710   7.1809   1.0946 -1.017175 1.602898 
1 1 1    9   28    9 o   27.734   0.6046  774.046   32.724  769.169   41.874  781.697   52.448   27.646   0.7573   27.823   0.9426 -0.1761436 1.209108 
1 1 1    9   28   10 o   4.7520   0.9838   23.686   10.014   26.817   13.377   19.697   15.102   5.0378   1.3140   4.4661   1.4645 0.5716720 1.967574 
1 1 1    9   28   11 o   31.435   0.6257  976.940   38.225  917.397   48.022  1079.91   63.150   30.180   0.7956   32.689   0.9659 -2.508904 1.251383 
1 1 1    9   28   12 o   26.558   0.6053  707.725   31.102  697.346   39.167  725.442   51.173   26.323   0.7440   26.793   0.9550 -0.4700375 1.210544 
1 1 1    9   28   13 o   11.310   0.6573  130.000   14.461  132.814   18.539  125.627   23.109   11.481   0.8074   11.138   1.0373 0.3423834 1.314525 
1 1 1    9   28   14 o   19.718   0.5550  387.848   19.865  382.578   23.508  401.011   37.151   19.517   0.6022   19.920   0.9325 -0.4035854 1.110070 
1 1 1    9   28   15 o   28.429   0.5794  791.490   29.658  762.316   34.727  870.114   57.009   27.539   0.6305   29.319   0.9722 -1.779812 1.158759 
1 1 1    9   28   16 o   7.9051   0.7083   61.476   10.859   56.291   13.551   70.784   18.155   7.4621   0.9080   8.3481   1.0874 -0.8860397 1.416624 
1 1 1    9   28   17 o   4.6622   0.9514   24.087   9.9541   31.717   12.211   8.9724   17.185   5.4840   1.1501   3.8404   1.5159 1.643590 1.902796 
1 1 1    9   28   18 o   22.026   0.5540  462.602   22.169  428.753   25.931  554.540   42.736   20.647   0.6280   23.406   0.9129 -2.759008 1.108062 
1 1 1    9   28   19 o   25.855   0.5968  670.084   27.163  663.682   31.579  688.294   53.258   25.687   0.6147   26.024   1.0232 -0.3375282 1.193682 
1 1 1    9   28   20 o   10.721   0.7403  122.487   13.678  128.629   15.994  105.766   26.389   11.296   0.7080   10.147   1.3004 1.149014 1.480586 
1 1 1    9   28   21 o   12.023   0.7599  151.497   17.278  161.633   21.666  133.786   28.639   12.634   0.8575   11.413   1.2547 1.220961 1.519701 
1 1 1    9   28   22 o   16.362   0.6438  262.532   20.306  239.410   25.099  306.341   34.549   15.379   0.8160   17.345   0.9959 -1.966048 1.287538 
1 1 1    9   28   23 o   9.1767   0.8396   84.169   15.066   75.590   19.043   98.524   24.634   8.5862   1.1089   9.7673   1.2610 -1.181090 1.679275 
1 1 1    9   28   24 o   19.711   0.6379  384.243   24.152  356.575   29.778  437.433   41.287   18.746   0.7943   20.676   0.9984 -1.930134 1.275827 
1 1 1    9   28   25 o   13.172   0.6721  175.476   17.706  175.476   17.706   0.0000   0.0000   13.172   0.6721  ?   ?       ?      ? 
1 1 1    9   28   26 o   5.9205   1.1830   37.552   13.518   37.552   13.518   0.0000   0.0000   5.9205   1.1830  ?   ?       ?      ? 
1 1 1    9   28   27 o   4.8151   1.3031   25.225   12.854   25.225   12.854   0.0000   0.0000   4.8151   1.3031  ?   ?       ?      ? 
1 1 1    9   28   28 o   16.346   0.6522  273.493   18.016  272.497   20.582  276.756   37.261   16.402   0.6274   16.290   1.1437 0.1121292 1.304491 
1 1 1    9   28   29 o   11.251   0.7539  123.276   15.983  108.157   19.153  157.952   29.006   10.239   0.9353   12.262   1.1828 -2.022614 1.507868 
1 1 1    9   28   30 o   4.0889   1.1732   12.317   12.888   14.829   14.178   0.3633   30.927   3.9255   1.4138   4.2524   1.8725 -0.3268578 2.346309 
1 1 1    9   28   31 o   11.884   0.9362  159.198   17.744  164.605   20.110  140.184   37.709   12.646   0.7951   11.122   1.6952 1.523652 1.872429 
1 1 1    9   28   32 o   8.5962   1.2720   86.046   20.779   73.176   26.408  106.966   33.670   7.8111   1.7355   9.3814   1.8602 -1.570320 2.544065 
1 1 1    9   28   33 o   6.8954   1.3350   53.596   19.625   30.082   24.693   93.920   32.336   5.1083   1.8618   8.6826   1.9137 -3.574275 2.669961 
1 1 1    9   28   34 o   8.9140   1.0710   86.819   16.221   80.835   18.668  105.264   32.776   8.6577   1.0781   9.1702   1.8509 -0.5124836 2.141999 
1 1 1    9   28   35 o   5.0156   1.0875   30.190   12.016   24.855   16.348   36.460   17.721   4.5787   1.5248   5.4526   1.5511 -0.8738952 2.175068 
1 1 1    9   28   36 o   3.2397   0.9737   4.7068   11.082   0.7220   15.297   9.1081   16.077   2.9994   1.3190   3.4800   1.4328 -0.4805324 1.947435 
1 1 1    9   29    0 o   9.6716   0.5564   88.081   9.8028   80.362   11.461  109.120   18.921   8.9443   0.6407   10.399   0.9098 -1.454497 1.112727 
1 1 1    9   29    1 o   16.097   0.5051  260.988   14.872  261.617   17.765  259.514   27.188   16.148   0.5501   16.046   0.8472 0.1015358 1.010102 
1 1 1    9   29    2 o   23.273   0.5112  535.347   22.012  520.609   26.338  569.486   40.086   22.775   0.5782   23.771   0.8432 -0.9959641 1.022396 
1 1 1    9   29    3 o   5.3548   0.8283   33.370   8.2480   39.417   9.8962   19.617   14.926   6.2566   0.7909   4.4530   1.4557 1.803582 1.656695 
1 1 1    9   29    4 o   14.284   0.5188  208.746   13.720  214.875   16.662  195.840   24.179   14.632   0.5694   13.936   0.8675 0.6962156 1.037652 
1 1 1    9   29    5 o   14.220   0.5080  200.051   13.688  193.336   16.725  213.675   23.822   13.876   0.6026   14.563   0.8179 -0.6868143 1.015940 
1 1 1    9   29    6 o   2.7286   0.8080   1.1170   7.5108   4.8584   9.5153  -5.0671   12.233   2.8726   1.1299   2.5846   1.1555 0.2880304 1.616086 
1 1 1    9   29    7 o   25.516   0.5262  639.544   25.049  613.357   30.101  698.530   45.176   24.714   0.6090   26.319   0.8582 -1.605469 1.052338 
1 1 1    9   29    8 o   10.906   0.6077  119.174   13.191  112.555   17.632  127.587   19.879   10.567   0.8343   11.245   0.8839 -0.6779947 1.215457 
1 1 1    9   29    9 o   20.597   0.5727  429.557   23.131  438.536   30.080  416.565   36.185   20.878   0.7204   20.316   0.8906 0.5619926 1.145426 
1 1 1    9   29   10 o   14.032   0.5864  198.210   16.273  196.528   21.436  200.499   25.001   13.970   0.7672   14.094   0.8869 -0.1239185 1.172718 
1 1 1    9   29   11 o   17.465   0.5662  303.720   19.455  288.049   25.069  327.446   30.847   16.915   0.7410   18.014   0.8562 -1.099377 1.132329 
1 1 1    9   29   12 o   29.286   0.6200  859.263   35.219  838.379   44.416  894.628   57.800   28.844   0.7699   29.729   0.9721 -0.8846207 1.240090 
1 1 1    9   29   13 o   21.121   0.5832  444.224   24.003  425.109   30.390  475.922   39.135   20.544   0.7397   21.699   0.9018 -1.155144 1.166301 
1 1 1    9   29   14 o   22.596   0.5683  521.580   23.105  530.474   27.397  499.678   42.994   22.977   0.5962   22.214   0.9677 0.7629566 1.136606 
1 1 1    9   29   15 f   30.255   0.6136  936.275   32.889  949.715   38.610  900.734   62.788   30.732   0.6282   29.779   1.0542 0.9528980 1.227200 
1 1 1    9   29   16 o   5.6171   0.9838   32.260   10.415   29.583   12.572   38.114   18.593   5.2781   1.2160   5.9561   1.5470 -0.6780448 1.967687 
1 1 1    9   29   17 o   34.911   0.6499  1246.87   39.976  1260.73   46.753  1209.19   77.093   35.386   0.6606   34.436   1.1193 0.9494514 1.299753 
1 1 1    9   29   18 o   14.550   0.6192  211.727   17.585  202.882   22.336  226.149   28.519   14.172   0.7880   14.927   0.9553 -0.7553797 1.238369 
1 1 1    9   29   19 o   3.6880   1.0065   9.9219   10.014   11.350   11.967   6.5864   18.288   3.6002   1.2986   3.7758   1.5382 -0.1756523 2.013077 
1 1 1    9   29   20 f   18.711   0.5698  338.160   19.159  319.086   22.319  391.559   37.345   17.798   0.6270   19.624   0.9515 -1.825857 1.139509 
1 1 1    9   29   21 o   21.690   0.6268  469.415   26.088  448.672   32.285  508.444   44.285   21.055   0.7667   22.325   0.9918 -1.269371 1.253609 
1 1 1    9   29   22 o   8.4415   1.0077   84.158   14.958  102.723   18.803   52.160   24.686   10.034   0.9370   6.8489   1.7843 3.185184 2.015368 
1 1 1    9   29   23 o   8.9641   0.8593   80.009   14.970   70.246   18.681   97.529   25.025   8.2511   1.1320   9.6770   1.2930 -1.425862 1.718515 
1 1 1    9   29   24 o   6.1835   1.1433   41.871   13.889   40.890   17.316   43.643   23.258   6.1143   1.4398   6.2527   1.7764 -0.1383772 2.286590 
1 1 1    9   29   25 o   8.4699   0.8468   73.280   14.344   73.280   14.344   0.0000   0.0000   8.4699   0.8468  ?   ?       ?      ? 
1 1 1    9   29   26 o   6.9401   0.9847   49.665   13.668   49.665   13.668   0.0000   0.0000   6.9401   0.9847  ?   ?       ?      ? 
1 1 1    9   29   27 o   11.146   0.7212  126.481   16.077  126.481   16.077   0.0000   0.0000   11.146   0.7212  ?   ?       ?      ? 
1 1 1    9   29   28 o   5.7288   1.3663   36.421   15.434   36.421   15.434   0.0000   0.0000   5.7288   1.3663  ?   ?       ?      ? 
1 1 1    9   29   29 o   9.1766   0.8672   89.709   14.565   89.913   17.466   89.245   26.390   9.3088   0.9381   9.0445   1.4589 0.2642879 1.734491 
1 1 1    9   29   30 o   6.1150   1.1178   41.449   12.767   38.425   15.060   49.173   24.069   5.8456   1.3194   6.3844   1.8048 -0.5388398 2.235633 
1 1 1    9   29   31 o   4.5973   1.2512   16.662   17.227   0.0007   23.220   37.061   25.693   3.6574   1.6159   5.5373   1.9107 -1.879821 2.502426 
1 1 1    9   29   32 o   8.6269   1.2280   89.095   20.279   88.611   25.911   89.861   32.578   8.8474   1.4643   8.4063   1.9718 0.4411268 2.456046 
1 1 1    9   29   33 o   13.223   0.9509  196.783   24.624  194.746   31.827  199.820   38.867   13.294   1.1970   13.151   1.4777 0.1428127 1.901700 
1 1 1    9   29   34 o   4.0215   1.0565   17.158   11.337   14.829   15.563   19.790   16.549   3.8382   1.4622   4.2047   1.5255 -0.3665740 2.113062 
1 1 1    9   29   35 o   8.2547   0.8252   76.797   13.543   80.632   18.568   72.438   19.795   8.5351   1.0877   7.9743   1.2412 0.5607638 1.650366 
1 1 1    9   30    0 o   15.508   0.4982  234.028   14.121  223.316   16.672  261.212   26.560   14.917   0.5588   16.099   0.8249 -1.181890 0.9963753 
1 1 1    9   30    1 o   16.178   0.5077  263.752   14.995  264.401   17.885  262.216   27.511   16.232   0.5509   16.125   0.8531 0.1067543 1.015479 
1 1 1    9   30    2 o   12.611   0.5129  151.807   12.136  137.970   14.530  183.733   22.070   11.720   0.6199   13.502   0.8173 -1.782518 1.025761 
1 1 1    9   30    3 o   6.0176   0.7677   35.708   8.4315   32.938   10.101   42.075   15.313   5.7130   0.8840   6.3222   1.2553 -0.6092091 1.535330 
1 1 1    9   30    4 o   24.454   0.5404  616.568   24.015  638.489   28.813  566.685   43.463   25.220   0.5712   23.688   0.9174 1.532185 1.080724 
1 1 1    9   30    5 o   19.747   0.5189  399.254   18.875  410.643   22.828  374.641   33.559   20.226   0.5643   19.268   0.8708 0.9575539 1.037712 
1 1 1    9   30    6 o   18.443   0.5028  336.003   17.492  324.096   21.263  360.939   30.769   17.964   0.5918   18.922   0.8131 -0.9577465 1.005635 
1 1 1    9   30    7 o   3.3902   0.8293   8.8665   7.9895   18.183   10.137  -6.4124   12.981   4.1694   1.1686   2.6110   1.1769 1.558381 1.658563 
1 1 1    9   30    8 o   20.433   0.5595  415.665   22.659  383.967   29.730  459.601   35.002   19.521   0.7615   21.345   0.8199 -1.823547 1.118973 
1 1 1    9   30    9 o   4.7039   0.9153   22.584   9.4539   11.470   13.180   34.362   13.568   3.7075   1.3589   5.7004   1.2265 -1.992890 1.830524 
1 1 1    9   30   10 o   24.549   0.5846  605.559   28.185  594.880   36.409  621.527   44.522   24.300   0.7492   24.798   0.8977 -0.4982605 1.169239 
1 1 1    9   30   11 o   29.681   0.6174  890.055   35.509  889.829   44.972  890.430   57.866   29.714   0.7567   29.648   0.9759 0.6591415E-01 1.234893 
1 1 1    9   30   12 o   43.933   0.7500  1954.19   63.256  1936.05   78.941  1986.75  105.734   43.745   0.9023   44.120   1.1983 -0.3746529 1.499980 
1 1 1    9   30   13 o   27.326   0.6103  753.555   32.321  748.584   40.888  761.837   52.771   27.244   0.7504   27.409   0.9627 -0.1649361 1.220600 
1 1 1    9   30   14 o   26.860   0.5669  717.429   27.691  702.009   32.755  756.056   51.843   26.416   0.6200   27.305   0.9493 -0.8885365 1.133863 
1 1 1    9   30   15 o   11.962   0.6223  149.779   13.491  157.377   16.233  132.812   24.258   12.503   0.6492   11.421   1.0620 1.081406 1.244673 
1 1 1    9   30   16 o   13.306   0.5818  175.150   14.359  168.907   17.191  189.561   26.117   12.948   0.6638   13.663   0.9558 -0.7146616 1.163692 
1 1 1    9   30   17 o   21.663   0.5770  478.017   22.332  482.025   26.309  467.685   42.245   21.885   0.6011   21.441   0.9851 0.4435902 1.154043 
1 1 1    9   30   18 o   9.6621   0.6544   95.399   11.996   96.588   14.848   93.163   20.356   9.7745   0.7595   9.5497   1.0658 0.2248240 1.308736 
1 1 1    9   30   19 o   9.0914   0.6700   81.053   11.655   74.060   14.267   95.083   20.207   8.5431   0.8350   9.6398   1.0481 -1.096698 1.340072 
1 1 1    9   30   20 o   15.135   0.5827  222.539   16.043  209.352   18.835  257.392   30.621   14.397   0.6541   15.872   0.9646 -1.474751 1.165499 
1 1 1    9   30   21 o   12.852   0.6243  162.422   14.483  154.991   16.963  182.409   27.820   12.377   0.6853   13.327   1.0438 -0.9490499 1.248617 
1 1 1    9   30   22 o   5.9468   1.0325   40.732   13.162   55.026   16.970   19.147   20.853   7.2884   1.1641   4.6051   1.7056 2.683363 2.064996 
1 1 1    9   30   23 o   14.922   0.6606  219.968   19.122  196.175   23.809  263.206   32.096   13.856   0.8592   15.987   1.0038 -2.131435 1.321273 
1 1 1    9   30   24 o   4.2390   1.0667   16.176   12.515   26.984   15.954  -1.1118   20.178   4.9734   1.4881   3.5046   1.5286 1.468761 2.133335 
1 1 1    9   30   25 o   11.564   0.8788  137.216   20.324  137.216   20.324   0.0000   0.0000   11.564   0.8788  ?   ?       ?      ? 
1 1 1    9   30   26 o   13.665   0.6514  189.653   17.802  189.653   17.802   0.0000   0.0000   13.665   0.6514  ?   ?       ?      ? 
1 1 1    9   30   27 o   12.391   0.6852  156.497   16.980  156.497   16.980   0.0000   0.0000   12.391   0.6852  ?   ?       ?      ? 
1 1 1    9   30   28 o   10.976   0.8436  124.460   18.518  124.460   18.518   0.0000   0.0000   10.976   0.8436  ?   ?       ?      ? 
1 1 1    9   30   29 o   9.2047   0.8388   87.808   14.396   81.839   17.245  101.537   26.151   8.8154   0.9781   9.5940   1.3629 -0.7786055 1.677529 
1 1 1    9   30   30 o   5.5375   1.1350   35.058   12.559   32.717   15.051   40.423   22.785   5.3243   1.3962   5.7506   1.7899 -0.4263105 2.270075 
1 1 1    9   30   31 o   7.5345   1.2121   69.415   17.896   77.910   25.614   61.313   25.015   8.0530   1.6459   7.0159   1.7799 1.037074 2.424258 
1 1 1    9   30   32 o   5.2696   1.2209   33.174   16.044   15.628   22.433   51.546   22.955   4.1785   1.7031   6.3607   1.7497 -2.182202 2.441756 
1 1 1    9   30   33 o   5.7708   1.2653   40.130   14.597   35.680   16.878   53.335   29.075   5.3871   1.5073   6.1545   2.0327 -0.7674217 2.530575 
1 1 1    9   30   34 o   4.5411   1.0823   25.091   11.726   20.502   16.130   30.234   17.076   4.1837   1.5078   4.8984   1.5531 -0.7146678 2.164644 
1 1 1    9   31    0 o   8.7345   0.7487   92.404   9.7513  104.693   11.266   55.703   19.470   10.211   0.5516   7.2575   1.3920 2.954005 1.497346 
1 1 1    9   31    1 o   12.196   0.5502  151.604   11.964  153.696   14.093  146.209   22.634   12.371   0.5696   12.021   0.9414 0.3494425 1.100315 
1 1 1    9   31    2 o   9.5119   0.5787   88.709   10.128   84.959   12.029   97.847   18.775   9.1913   0.6544   9.8325   0.9547 -0.6412592 1.157466 
1 1 1    9   31    3 o   15.143   0.4999  221.425   14.199  205.352   17.045  257.864   25.665   14.296   0.5961   15.990   0.8025 -1.693506 0.9997073 
1 1 1    9   31    4 o   8.2383   0.6461   70.724   9.7615   74.312   11.845   63.131   17.232   8.5933   0.6892   7.8832   1.0930 0.7101450 1.292139 
1 1 1    9   31    5 o   23.966   0.5331  586.603   23.423  599.067   28.170  558.683   42.162   24.422   0.5767   23.510   0.8967 0.9112339 1.066136 
1 1 1    9   31    6 o   19.904   0.5049  392.178   18.852  380.052   22.814  418.280   33.472   19.449   0.5865   20.358   0.8221 -0.9090252 1.009838 
1 1 1    9   31    7 o   18.317   0.5110  337.142   17.567  335.563   21.402  340.403   30.756   18.275   0.5856   18.360   0.8376 -0.8551979E-01 1.021966 
1 1 1    9   31    8 o   18.516   0.5620  348.197   20.516  360.454   27.128  331.820   31.357   18.914   0.7171   18.117   0.8654 0.7976971 1.123919 
1 1 1    9   31    9 o   9.4770   0.6481   90.402   12.177   74.907   16.579  108.551   17.943   8.5943   0.9646   10.360   0.8660 -1.765563 1.296275 
1 1 1    9   31   10 o   13.355   0.5933  183.482   15.545  203.700   20.868  158.275   23.301   14.213   0.7341   12.496   0.9323 1.716377 1.186645 
1 1 1    9   31   11 o   30.015   0.6160  906.596   35.957  890.161   45.608  933.589   58.450   29.697   0.7679   30.333   0.9635 -0.6354561 1.232043 
1 1 1    9   31   12 o   11.071   0.6229  121.641   13.531   92.500   17.919  160.309   20.641   9.5495   0.9382   12.593   0.8196 -3.043157 1.245759 
1 1 1    9   31   13 o   9.8954   0.6160   98.744   11.652   97.699   14.456  100.682   19.687   9.8392   0.7346   9.9515   0.9891 -0.1123018 1.232097 
1 1 1    9   31   14 o   10.475   0.6160  112.115   12.108  113.897   14.831  108.553   20.966   10.626   0.6979   10.325   1.0153 0.3017035 1.232042 
1 1 1    9   31   15 o   12.160   0.5761  144.868   13.251  135.639   16.066  164.499   23.431   11.595   0.6928   12.726   0.9206 -1.130886 1.152213 
1 1 1    9   31   16 o   8.8363   0.7331   85.023   11.647   93.994   14.200   66.577   20.362   9.6424   0.7363   8.0303   1.2678 1.612187 1.466130 
1 1 1    9   31   17 o   39.425   0.6580  1540.14   46.489  1486.98   54.327  1685.52   89.845   38.347   0.7084   40.502   1.1091 -2.155197 1.316043 
1 1 1    9   31   18 o   7.5039   0.8364   59.090   11.141   59.193   13.328   58.851   20.300   7.6242   0.8741   7.3836   1.4263 0.2406378 1.672813 
1 1 1    9   31   19 o   20.168   0.5632  412.684   20.618  411.844   24.480  414.734   38.244   20.200   0.6059   20.137   0.9496 0.6374168E-01 1.126466 
1 1 1    9   31   20 o   2.9147   0.8492   0.7977   8.7681   9.5408   11.252 -12.7213   13.991   3.3754   1.2523   2.4539   1.1473 0.9214647 1.698415 
1 1 1    9   31   21 o   5.5543   0.9548   28.084   10.203   17.415   12.151   53.586   18.786   4.0935   1.3114   7.0152   1.3881 -2.921687 1.909652 
1 1 1    9   31   22 o   3.8465   1.0417   8.4060   11.702  -1.4465   15.395   21.886   18.007   3.0605   1.3350   4.6325   1.5996 -1.571981 2.083497 
1 1 1    9   31   23 o   11.269   0.7386  132.608   15.962  135.243   20.066  128.068   26.339   11.483   0.8737   11.056   1.1912 0.4271040 1.477285 
1 1 1    9   31   24 o   13.358   0.6775  179.151   17.633  162.607   22.157  207.722   29.118   12.575   0.8810   14.141   1.0295 -1.566669 1.355037 
1 1 1    9   31   25 o   10.974   0.7427  122.313   15.788  112.674   19.692  139.663   26.418   10.430   0.9440   11.518   1.1468 -1.087918 1.485373 
1 1 1    9   31   26 o   6.9903   0.9326   50.772   13.038   50.772   13.038   0.0000   0.0000   6.9903   0.9326  ?   ?       ?      ? 
1 1 1    9   31   27 o   9.1328   0.8141   86.353   14.870   86.353   14.870   0.0000   0.0000   9.1328   0.8141  ?   ?       ?      ? 
1 1 1    9   31   28 o   9.9950   0.9517  105.115   19.025  105.115   19.025   0.0000   0.0000   9.9950   0.9517  ?   ?       ?      ? 
1 1 1    9   31   29 o   3.3486   1.3620   7.3261   14.309   7.3261   14.309   0.0000   0.0000   3.3486   1.3620  ?   ?       ?      ? 
1 1 1    9   31   30 o   7.2844   1.1994   65.950   17.157   60.725   25.120   70.518   23.488   6.9144   1.7992   7.6544   1.5864 -0.7399454 2.398715 
1 1 1    9   31   31 o   5.6781   1.1620   40.283   16.193   12.609   23.671   64.624   22.201   4.0751   1.7128   7.2811   1.5707 -3.205974 2.323980 
1 1 1    9   31   32 o   5.2167   1.2337   35.087   15.760   47.087   22.279   23.068   22.298   5.9659   1.7520   4.4676   1.7375 1.498290 2.467469 
1 1 1    9   32    0 o   10.158   0.5840  103.814   10.277  103.385   11.864  105.104   20.573   10.142   0.5849   10.174   1.0111 -0.3213882E-01 1.168087 
1 1 1    9   32    1 o   14.356   0.5279  207.663   13.601  207.451   16.027  208.211   25.715   14.369   0.5577   14.342   0.8965 0.2701664E-01 1.055777 
1 1 1    9   32    2 o   16.235   0.5017  255.943   15.069  241.402   17.921  291.031   27.839   15.497   0.5782   16.972   0.8201 -1.474931 1.003448 
1 1 1    9   32    3 o   15.159   0.5084  226.609   14.287  218.671   17.097  244.980   26.010   14.749   0.5796   15.568   0.8354 -0.8188400 1.016729 
1 1 1    9   32    4 o   17.278   0.5054  296.022   16.232  287.995   19.502  314.119   29.284   16.927   0.5761   17.629   0.8306 -0.7022076 1.010796 
1 1 1    9   32    5 o   2.1365   0.6895  -8.1832   7.0058  -0.2872   8.5805 -23.9729   12.134   2.3691   1.0148   1.9039   0.9338 0.4651980 1.379059 
1 1 1    9   32    6 o   13.095   0.5238  170.740   12.987  166.198   15.880  179.913   22.570   12.853   0.6177   13.338   0.8461 -0.4847374 1.047598 
1 1 1    9   32    7 o   24.112   0.5241  579.631   23.555  567.765   28.413  605.713   42.123   23.759   0.5979   24.465   0.8609 -0.7060528 1.048136 
1 1 1    9   32    8 o   6.3735   0.8415   42.761   10.322   41.341   14.222   44.341   15.004   6.2618   1.1789   6.4852   1.2010 -0.2233510 1.682930 
1 1 1    9   32    9 o   17.513   0.5600  309.516   19.464  306.199   25.906  313.816   29.493   17.416   0.7437   17.610   0.8374 -0.1932220 1.119993 
1 1 1    9   32   10 o   17.106   0.5537  294.019   18.729  284.602   24.528  307.187   29.005   16.791   0.7304   17.421   0.8325 -0.6292419 1.107481 
1 1 1    9   32   11 o   11.017   0.6076  123.160   13.278  124.298   17.732  121.709   20.033   11.084   0.7999   10.949   0.9149 0.1355019 1.215206 
1 1 1    9   32   12 o   4.6959   0.9392   23.402   9.7658   32.857   13.356   12.539   14.316   5.5481   1.2354   3.8436   1.4151 1.704547 1.878466 
1 1 1    9   32   13 o   6.6097   0.8152   47.707   9.8514   52.628   12.342   39.067   16.354   7.2003   0.8571   6.0191   1.3870 1.181175 1.630422 
1 1 1    9   32   14 o   14.449   0.5399  206.921   14.756  197.939   17.961  225.574   25.882   14.005   0.6412   14.894   0.8689 -0.8890991 1.079877 
1 1 1    9   32   15 o   17.472   0.5391  307.734   17.482  304.776   21.069  314.270   31.321   17.382   0.6060   17.563   0.8917 -0.1803913 1.078152 
1 1 1    9   32   16 o   18.894   0.5272  345.624   18.656  318.323   22.342  408.489   33.903   17.754   0.6292   20.033   0.8462 -2.278934 1.054472 
1 1 1    9   32   17 o   8.9279   0.7163   86.434   11.463   93.734   13.856   70.600   20.406   9.6167   0.7204   8.2392   1.2383 1.377579 1.432639 
1 1 1    9   32   18 o   11.242   0.6364  129.861   13.169  130.854   15.843  127.643   23.686   11.362   0.6972   11.122   1.0648 0.2398214 1.272778 
1 1 1    9   32   19 o   11.815   0.6639  150.963   13.866  161.522   16.545  126.049   25.414   12.626   0.6552   11.004   1.1548 1.622311 1.327715 
1 1 1    9   32   20 o   9.8691   0.6454  100.958   11.957  102.906   14.679   97.118   20.612   10.058   0.7297   9.6798   1.0647 0.3786411 1.290748 
1 1 1    9   32   21 o   20.616   0.5727  438.242   21.193  443.226   25.077  425.782   39.647   20.925   0.5992   20.307   0.9762 0.6181049 1.145413 
1 1 1    9   32   22 o   8.5955   0.7306   71.556   11.649   63.702   13.779   91.235   21.810   7.8712   0.8753   9.3199   1.1701 -1.448717 1.461224 
1 1 1    9   32   23 o   3.6784   1.0447   8.8740   11.665   9.3176   15.431   8.2825   17.818   3.6247   1.4346   3.7321   1.5191 -0.1073427 2.089493 
1 1 1    9   32   24 o   7.2058   0.9579   56.975   13.150   57.021   16.818   56.902   21.096   7.3402   1.1456   7.0714   1.5356 0.2688003 1.915848 
1 1 1    9   32   25 o   11.783   0.7681  155.278   16.671  174.038   20.864  122.145   27.727   12.976   0.8039   10.590   1.3091 2.386177 1.536284 
1 1 1    9   32   26 o   5.9197   1.3961   40.240   16.261   40.240   16.261   0.0000   0.0000   5.9197   1.3961  ?   ?       ?      ? 
1 1 1    9   32   27 o   6.2877   1.3313   45.017   16.220   45.017   16.220   0.0000   0.0000   6.2877   1.3313  ?   ?       ?      ? 
1 1 1    9   32   28 o   7.9865   1.0772   68.770   17.206   68.770   17.206   0.0000   0.0000   7.9865   1.0772  ?   ?       ?      ? 
1 1 1    9   32   29 o   7.6163   1.0773   63.099   16.411   63.099   16.411   0.0000   0.0000   7.6163   1.0773  ?   ?       ?      ? 
1 1 1    9   32   30 o   13.210   0.8312  194.455   21.943  184.998   30.830  204.164   31.239   12.857   1.1990   13.563   1.1516 -0.7055445 1.662457 
1 1 1    9   32   31 o   5.1966   1.2453   35.638   15.572   42.052   22.247   29.477   21.804   5.5930   1.7727   4.8002   1.7495 0.7928205 2.490638 
1 1 1    9   33    0 o   21.564   0.5186  460.681   20.039  450.265   23.468  488.725   38.507   21.164   0.5544   21.964   0.8766 -0.7996407 1.037209 
1 1 1    9   33    1 o   11.951   0.5570  142.529   11.738  140.532   13.646  148.216   23.022   11.821   0.5772   12.081   0.9528 -0.2597857 1.114024 
1 1 1    9   33    2 o   9.4820   0.6297   96.320   10.360  102.504   12.204   80.365   19.602   10.093   0.6046   8.8714   1.1048 1.221107 1.259405 
1 1 1    9   33    3 o   2.3463   0.7442  -3.6322   6.9611   0.5836   8.0643 -15.9568   13.788   2.3568   0.9956   2.3359   1.1065 0.2088594E-01 1.488474 
1 1 1    9   33    4 o   19.749   0.5153  390.905   18.738  386.598   22.425  400.870   34.107   19.605   0.5719   19.892   0.8573 -0.2871227 1.030553 
1 1 1    9   33    5 o   15.302   0.5174  236.287   14.731  236.075   17.826  236.742   26.159   15.318   0.5819   15.286   0.8556 0.3222466E-01 1.034753 
1 1 1    9   33    6 o   10.286   0.5588  102.587   11.033   92.386   13.537  122.768   19.040   9.5678   0.7074   11.005   0.8651 -1.436730 1.117522 
1 1 1    9   33    7 o   8.9946   0.6555   89.182   10.598  102.600   13.117   63.948   17.987   10.089   0.6501   7.9003   1.1384 2.188597 1.310935 
1 1 1    9   33    8 o   8.0767   0.6966   66.123   11.189   56.956   15.277   76.728   16.432   7.4703   1.0225   8.6831   0.9462 -1.212788 1.393168 
1 1 1    9   33    9 o   14.076   0.5688  199.258   15.946  183.723   21.394  218.676   23.919   13.466   0.7944   14.686   0.8143 -1.220316 1.137634 
1 1 1    9   33   10 o   4.4387   0.9427   20.580   9.3536   27.247   12.983   13.384   13.488   5.0335   1.2852   3.8439   1.3795 1.189592 1.885397 
1 1 1    9   33   11 o   18.416   0.5537  342.309   20.153  333.251   26.396  354.968   31.204   18.143   0.7274   18.689   0.8348 -0.5456371 1.107307 
1 1 1    9   33   12 o   18.395   0.5576  341.221   20.253  329.767   26.418  357.550   31.543   18.042   0.7321   18.748   0.8412 -0.7060833 1.115191 
1 1 1    9   33   13 o   3.1127   0.8306   3.3399   7.7547  -5.7343   10.191   15.821   11.952   2.2668   1.0302   3.9585   1.3031 -1.691730 1.661109 
1 1 1    9   33   14 o   17.402   0.5232  302.715   17.139  294.250   20.832  320.444   30.150   17.071   0.6102   17.734   0.8501 -0.6630497 1.046404 
1 1 1    9   33   15 o   3.5605   0.9205   11.021   8.3815   10.437   10.715   11.941   13.453   3.4091   1.2289   3.7119   1.3709 -0.3028429 1.841082 
1 1 1    9   33   16 o   10.499   0.5947  110.046   11.911  104.478   14.619  121.042   20.544   10.142   0.7207   10.856   0.9462 -0.7137022 1.189441 
1 1 1    9   33   17 o   21.988   0.5514  489.639   22.138  485.053   26.352  500.636   40.809   21.898   0.6017   22.077   0.9242 -0.1788826 1.102833 
1 1 1    9   33   18 o   18.268   0.5573  341.349   18.545  342.476   22.110  338.673   34.061   18.397   0.6009   18.140   0.9388 0.2561073 1.114662 
1 1 1    9   33   19 o   11.280   0.5969  124.874   12.667  114.987   15.240  146.966   22.781   10.627   0.7170   11.933   0.9545 -1.305516 1.193859 
1 1 1    9   33   20 o   8.2917   0.7586   74.346   11.580   79.424   14.206   64.290   19.991   8.8044   0.8068   7.7790   1.2850 1.025365 1.517227 
1 1 1    9   33   21 o   6.0841   0.8508   39.689   9.8477   36.505   12.724   44.444   15.551   5.8025   1.1371   6.3658   1.2660 -0.5632558 1.701687 
1 1 1    9   33   22 o   3.3596   0.9063   7.2790   8.7297   0.7852   11.501   16.105   13.408   2.7463   1.1756   3.9729   1.3798 -1.226535 1.812690 
1 1 1    9   33   23 f   3.9436   1.0006   15.708   9.7439   16.794   11.862   13.454   17.086   3.9558   1.2980   3.9314   1.5232 0.2443838E-01 2.001196 
1 1 1    9   33   24 o   8.9037   0.7861   82.025   13.759   66.812   17.729  105.067   21.819   7.8944   1.1229   9.9130   1.1005 -2.018516 1.572246 
1 1 1    9   33   25 o   9.8094   0.7649  101.279   14.648   95.403   18.579  110.930   23.811   9.4986   0.9780   10.120   1.1764 -0.6217251 1.529836 
1 1 1    9   33   26 o   4.7399   0.9822   19.868   11.517   1.1210   14.787   48.772   18.361   3.0345   1.3161   6.4453   1.4584 -3.410794 1.964481 
1 1 1    9   33   27 o   3.6293   1.5641   5.5254   20.619   5.5254   20.619   0.0000   0.0000   3.6293   1.5641  ?   ?       ?      ? 
1 1 1    9   33   28 o   6.4358   1.7807   53.900   23.695   53.900   23.695   0.0000   0.0000   6.4358   1.7807  ?   ?       ?      ? 
1 1 1    9   33   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   34    0 o   20.107   0.5170  407.839   18.538  406.629   21.751  411.052   35.441   20.103   0.5410   20.111   0.8811 -0.7400513E-02 1.033960 
1 1 1    9   34    1 o   7.3328   0.7457   54.706   8.8621   53.817   10.052   57.806   18.774   7.2992   0.6886   7.3664   1.3229 -0.6723022E-01 1.491394 
1 1 1    9   34    2 o   14.789   0.5126  211.651   13.877  198.624   16.356  245.126   26.218   14.042   0.5824   15.537   0.8437 -1.495189 1.025209 
1 1 1    9   34    3 o   6.0294   0.8104   38.066   8.5063   38.035   9.9529   38.150   16.383   6.1227   0.8128   5.9362   1.4023 0.1864343 1.620796 
1 1 1    9   34    4 o   12.203   0.5736  159.967   12.411  172.543   14.862  130.976   22.565   13.088   0.5678   11.318   0.9968 1.769935 1.147191 
1 1 1    9   34    5 o   5.7514   0.8296   36.120   8.6758   38.396   10.463   31.111   15.523   6.1450   0.8513   5.3577   1.4242 0.7873187 1.659217 
1 1 1    9   34    6 o   9.4091   0.5805   85.610   10.438   76.316   12.724  104.741   18.255   8.6808   0.7329   10.137   0.9004 -1.456546 1.160945 
1 1 1    9   34    7 o   28.735   0.5617  836.866   29.613  834.619   35.425  842.077   53.954   28.758   0.6159   28.712   0.9396 0.4518509E-01 1.123450 
1 1 1    9   34    8 o   21.356   0.5643  461.845   23.851  453.494   31.410  473.218   36.656   21.151   0.7425   21.561   0.8501 -0.4097977 1.128690 
1 1 1    9   34    9 o   18.407   0.5580  342.570   20.402  331.012   27.111  357.662   30.980   18.064   0.7504   18.749   0.8262 -0.6849804 1.116082 
1 1 1    9   34   10 o   18.876   0.5476  356.337   20.457  325.449   26.682  400.387   31.863   17.910   0.7449   19.842   0.8029 -1.932180 1.095233 
1 1 1    9   34   11 o   18.007   0.5483  325.962   19.546  305.602   25.567  354.598   30.320   17.352   0.7367   18.662   0.8124 -1.309702 1.096645 
1 1 1    9   34   12 f   6.0142   0.8435   38.880   9.8945   44.984   13.647   32.117   14.366   6.6041   1.0332   5.4243   1.3336 1.179842 1.687042 
1 1 1    9   34   13 o   12.852   0.5335  165.822   13.194  160.019   16.419  176.399   22.166   12.567   0.6533   13.138   0.8436 -0.5704460 1.066965 
1 1 1    9   34   14 o   13.652   0.5309  188.652   13.781  186.228   16.988  193.319   23.568   13.562   0.6263   13.743   0.8574 -0.1815310 1.061825 
1 1 1    9   34   15 o   4.0357   0.9296   16.221   8.6487   12.089   11.465   21.676   13.174   3.5851   1.2735   4.4863   1.3545 -0.9012420 1.859140 
1 1 1    9   34   16 o   15.800   0.5483  258.107   16.166  264.308   19.756  245.540   28.125   16.152   0.6115   15.448   0.9103 0.7047606 1.096672 
1 1 1    9   34   17 o   11.992   0.5684  143.920   13.218  134.404   16.538  160.753   21.996   11.483   0.7201   12.501   0.8798 -1.017382 1.136881 
1 1 1    9   34   18 o   9.5947   0.6579   97.306   11.944  102.458   14.934   88.159   19.897   10.012   0.7458   9.1774   1.0840 0.8346767 1.315782 
1 1 1    9   34   19 o   7.9352   0.7026   64.281   10.778   60.577   13.450   70.928   18.018   7.6576   0.8782   8.2128   1.0970 -0.5551953 1.405199 
1 1 1    9   34   20 o   27.571   0.5951  787.597   29.290  789.930   34.488  781.561   55.479   27.852   0.6191   27.291   1.0164 0.5608292 1.190147 
1 1 1    9   34   21 o   5.7310   0.9194   38.075   10.128   41.849   12.514   30.909   17.243   6.3016   0.9929   5.1604   1.5477 1.141190 1.838838 
1 1 1    9   34   22 o   3.7992   0.9184   12.609   8.8882   3.8752   11.625   24.899   13.790   2.9232   1.2123   4.6751   1.3799 -1.751969 1.836787 
1 1 1    9   34   23 o   4.6587   0.9347   23.882   9.0234   19.554   11.642   30.395   14.281   4.1810   1.2758   5.1363   1.3664 -0.9552960 1.869361 
1 1 1    9   34   24 o   8.8410   0.7698   84.390   13.461   84.912   17.841   83.699   20.509   8.9234   0.9997   8.7587   1.1708 0.1647148 1.539515 
1 1 1    9   34   25 o   2.4740   0.8196 -11.0105   10.139 -11.5566   13.748 -10.3595   15.011   2.3882   1.1232   2.5599   1.1940 -0.1716926 1.639274 
1 1 1    9   34   26 o   6.7498   0.9973   54.901   12.981   60.499   16.812   46.634   20.429   7.4086   1.1346   6.0911   1.6403 1.317578 1.994532 
1 1 1    9   34   27 o   13.585   0.8328  211.240   22.003  170.637   32.370  246.111   29.999   12.136   1.3337   15.035   0.9976 -2.899243 1.665547 
1 1 1    9   35    0 o   11.221   0.5280  120.450   10.522  112.666   12.151  143.772   21.035   10.570   0.5748   11.872   0.8859 -1.301808 1.056064 
1 1 1    9   35    1 o   14.089   0.5198  201.383   13.127  201.554   15.468  200.943   24.817   14.143   0.5469   14.035   0.8841 0.1078510 1.039592 
1 1 1    9   35    2 o   12.587   0.5236  148.679   11.960  134.007   13.925  189.952   23.354   11.522   0.6043   13.653   0.8553 -2.131505 1.047218 
1 1 1    9   35    3 o   12.043   0.5448  142.274   11.946  135.590   14.071  159.535   22.611   11.588   0.6071   12.497   0.9047 -0.9086285 1.089500 
1 1 1    9   35    4 o   3.9240   0.8915   11.592   7.6339   5.7283   8.9733   26.956   14.524   2.8609   1.1051   4.9871   1.3992 -2.126256 1.783014 
1 1 1    9   35    5 o   11.180   0.5726  131.237   11.592  137.363   13.929  117.438   20.908   11.663   0.5972   10.698   0.9772 0.9656191 1.145217 
1 1 1    9   35    6 o   11.652   0.5371  134.712   11.790  128.604   14.292  147.727   20.861   11.276   0.6337   12.027   0.8673 -0.7503548 1.074120 
1 1 1    9   35    7 o   15.502   0.5199  246.290   14.973  250.094   18.179  238.265   26.403   15.737   0.5776   15.268   0.8647 0.4689283 1.039838 
1 1 1    9   35    8 o   3.2417   0.8967   6.7229   8.5012   3.4664   11.602   10.499   12.492   2.9531   1.2166   3.5304   1.3176 -0.5773194 1.793406 
1 1 1    9   35    9 o   13.543   0.5735  187.909   15.427  193.976   20.844  180.561   22.939   13.804   0.7550   13.282   0.8635 0.5218983 1.147038 
1 1 1    9   35   10 o   7.8109   0.6915   63.618   10.661   69.939   14.493   56.163   15.739   8.2615   0.8771   7.3604   1.0692 0.9011631 1.382917 
1 1 1    9   35   11 o   16.107   0.5527  262.140   17.706  241.357   23.576  289.026   26.815   15.388   0.7661   16.826   0.7969 -1.438021 1.105368 
1 1 1    9   35   12 o   9.2254   0.6410   87.402   11.819   84.762   16.350   90.291   17.106   9.0815   0.9002   9.3694   0.9129 -0.2879009 1.282046 
1 1 1    9   35   13 o   13.122   0.5281  174.314   13.356  170.780   16.713  180.559   22.218   12.972   0.6442   13.271   0.8370 -0.2993612 1.056240 
1 1 1    9   35   14 o   7.9956   0.6274   63.863   9.8672   55.147   12.638   77.476   15.793   7.3239   0.8628   8.6673   0.9110 -1.343404 1.254730 
1 1 1    9   35   15 o   5.9585   0.8249   43.090   9.4507   61.052   12.400   18.194   14.598   7.7144   0.8037   4.2027   1.4409 3.511732 1.649838 
1 1 1    9   35   16 o   11.792   0.5507  139.258   12.653  128.583   15.933  157.487   20.821   11.219   0.7101   12.364   0.8420 -1.144304 1.101444 
1 1 1    9   35   17 o   7.1243   0.7701   55.793   10.230   61.685   13.247   47.089   16.101   7.7229   0.8576   6.5256   1.2794 1.197223 1.540247 
1 1 1    9   35   18 o   14.177   0.5412  203.846   14.572  196.749   17.860  217.977   25.203   13.876   0.6435   14.478   0.8704 -0.6016455 1.082471 
1 1 1    9   35   19 o   8.8235   0.6717   84.545   11.065   90.789   13.768   73.153   18.596   9.3860   0.7334   8.2609   1.1255 1.125089 1.343416 
1 1 1    9   35   20 o   2.8926   0.8591   3.0885   8.3676   4.4758   10.941   1.1332   12.988   2.8964   1.1860   2.8887   1.2432 0.7730007E-02 1.718167 
1 1 1    9   35   21 o   3.2913   0.9076   8.7973   8.6209   10.795   11.144   5.8200   13.604   3.3799   1.2478   3.2027   1.3182 0.1772685 1.815148 
1 1 1    9   35   22 o   10.324   0.6215  108.845   12.057  102.617   14.563  122.417   21.498   9.9484   0.7319   10.699   1.0047 -0.7506533 1.243017 
1 1 1    9   35   23 o   4.8621   0.9749   26.904   9.6366   23.651   12.062   32.644   16.024   4.5163   1.2779   5.2079   1.4727 -0.6916294 1.949848 
1 1 1    9   35   24 o   4.2862   0.8842   21.773   8.9710   31.504   11.742   8.1314   13.904   5.2586   1.1486   3.3138   1.3446 1.944803 1.768381 
1 1 1    9   35   25 o   7.9256   0.8987   76.429   12.946   99.388   17.497   48.656   19.244   9.6196   0.9094   6.2315   1.5504 3.388112 1.797442 
1 1 1    9   36    0 o   25.118   0.5786  672.046   25.117  703.361   29.387  587.165   48.382   26.392   0.5568   23.845   1.0145 2.546173 1.157237 
1 1 1    9   36    1 o   24.152   0.5837  629.521   24.358  668.989   28.638  526.280   46.318   25.738   0.5563   22.566   1.0263 3.172701 1.167379 
1 1 1    9   36    2 o   19.532   0.5465  400.917   19.208  418.621   22.971  359.763   35.023   20.357   0.5642   18.707   0.9361 1.649830 1.092971 
1 1 1    9   36    3 o   27.971   0.5569  786.017   28.152  770.275   33.189  826.399   53.156   27.594   0.6014   28.348   0.9376 -0.7549839 1.113855 
1 1 1    9   36    4 o   18.185   0.5339  342.023   17.390  348.991   20.596  324.716   32.460   18.589   0.5540   17.780   0.9128 0.8083248 1.067759 
1 1 1    9   36    5 o   5.1269   0.8661   26.735   8.1426   23.905   9.6416   33.774   15.205   4.7175   1.0490   5.5363   1.3785 -0.8188934 1.732292 
1 1 1    9   36    6 o   15.169   0.5124  228.773   14.616  218.886   17.692  250.028   25.940   14.705   0.6016   15.632   0.8297 -0.9265385 1.024840 
1 1 1    9   36    7 o   5.1419   0.8376   26.231   8.3371   17.999   10.370   41.280   14.021   4.0950   1.1932   6.1887   1.1757 -2.093729 1.675128 
1 1 1    9   36    8 f   14.425   0.5750  214.179   16.443  223.977   22.174  202.210   24.508   14.819   0.7482   14.031   0.8734 0.7881308 1.150027 
1 1 1    9   36    9 o   5.0711   0.9297   28.410   9.7150   20.697   13.800   35.989   13.679   4.3978   1.3964   5.7443   1.2279 -1.346517 1.859456 
1 1 1    9   36   10 o   6.1859   0.8161   40.907   9.8290   33.755   13.682   48.536   14.130   5.5434   1.2623   6.8284   1.0346 -1.284939 1.632153 
1 1 1    9   36   11 o   12.696   0.5666  165.119   14.322  163.192   19.316  167.472   21.345   12.628   0.7648   12.764   0.8362 -0.1360617 1.133193 
1 1 1    9   36   12 o   11.886   0.5921  148.158   13.793  169.781   18.780  122.832   20.325   12.887   0.7286   10.886   0.9336 2.001595 1.184268 
1 1 1    9   36   13 o   20.676   0.5152  434.032   20.039  427.079   24.420  448.365   35.061   20.504   0.5955   20.848   0.8409 -0.3439064 1.030369 
1 1 1    9   36   14 o   6.0130   0.8062   43.957   9.1074   60.953   11.950   20.403   14.068   7.6954   0.7764   4.3307   1.4131 3.364684 1.612389 
1 1 1    9   36   15 o   10.522   0.5687  115.922   11.491  119.888   14.531  109.303   18.772   10.819   0.6715   10.225   0.9179 0.5933104 1.137349 
1 1 1    9   36   16 o   3.8238   0.8852   15.261   8.1973   21.761   11.390   8.2755   11.807   4.4052   1.2402   3.2423   1.2634 1.162911 1.770390 
1 1 1    9   36   17 o   20.386   0.5264  421.560   20.095  408.104   24.304  450.636   35.726   19.987   0.6080   20.784   0.8594 -0.7974663 1.052760 
1 1 1    9   36   18 o   5.2680   0.8596   30.739   8.7694   27.850   11.396   34.931   13.731   4.9856   1.1641   5.5504   1.2651 -0.5647373 1.719148 
1 1 1    9   36   19 o   8.5205   0.6318   74.916   10.481   70.112   13.214   83.065   17.210   8.1993   0.8058   8.8417   0.9732 -0.6423855 1.263514 
1 1 1    9   36   20 o   7.6980   0.7895   70.537   10.567   82.898   13.259   49.016   17.495   8.9278   0.7426   6.4681   1.3936 2.459743 1.579060 
1 1 1    9   36   21 o   8.6278   0.6601   79.049   10.794   78.242   13.301   80.606   18.472   8.6509   0.7688   8.6047   1.0734 0.4622269E-01 1.320279 
1 1 1    9   36   22 o   7.5409   0.7770   64.706   10.546   68.333   13.022   57.794   17.975   8.0504   0.8088   7.0315   1.3268 1.018915 1.553903 
1 1 1    9   36   23 o   4.1318   0.8832   20.702   9.2008   30.649   11.527   3.2367   15.274   5.1549   1.1476   3.1087   1.3430 2.046248 1.766492 
1 1 1    9   37    0 f   20.863   0.5430  449.552   20.000  455.128   23.437  434.614   38.363   21.213   0.5524   20.513   0.9351 0.6991119 1.086072 
1 1 1    9   37    1 o   3.0075   0.8488   4.5795   7.2876   2.2785   8.8350   9.4780   12.891   2.5537   1.0578   3.4613   1.3278 -0.9075074 1.697647 
1 1 1    9   37    2 o   7.3730   0.6631   54.490   9.3957   50.395   11.591   62.334   16.044   7.0080   0.8270   7.7379   1.0367 -0.7299070 1.326167 
1 1 1    9   37    3 o   15.516   0.5627  256.304   16.095  274.942   19.764  219.608   27.732   16.467   0.6001   14.565   0.9520 1.901369 1.125351 
1 1 1    9   37    4 o   9.0800   0.6309   86.096   11.209   91.122   14.701   79.117   17.323   9.4334   0.7792   8.7267   0.9925 0.7067070 1.261849 
1 1 1    9   37    5 o   19.347   0.5710  405.210   19.852  439.196   24.029  332.129   35.236   20.817   0.5771   17.877   0.9855 2.940321 1.142057 
1 1 1    9   37    6 o   7.7814   0.7771   68.219   10.849   78.784   13.789   51.049   17.578   8.7643   0.7866   6.7985   1.3405 1.965806 1.554234 
1 1 1    9   37    7 o   16.773   0.5378  291.518   17.085  299.030   21.198  277.595   28.860   17.153   0.6179   16.392   0.8803 0.7611275 1.075521 
1 1 1    9   37    8 o   7.6638   0.7903   63.749   11.371   82.931   16.188   45.063   15.977   8.9451   0.9048   6.3824   1.2959 2.562702 1.580543 
1 1 1    9   37    9 o   4.8379   0.9454   26.564   9.8917   16.516   14.625   35.038   13.430   4.0472   1.4382   5.6286   1.2276 -1.581378 1.890829 
1 1 1    9   37   10 o   8.9407   0.6506   84.333   11.471   92.149   15.521   74.922   17.030   9.4397   0.8221   8.4416   1.0087 0.9980974 1.301274 
1 1 1    9   37   11 o   7.7806   0.6785   63.883   10.495   68.970   14.527   58.329   15.180   8.1309   0.8933   7.4302   1.0215 0.7007556 1.357004 
1 1 1    9   37   12 o   4.8630   0.8930   26.747   8.9155   20.378   12.615   33.104   12.602   4.2770   1.3319   5.4491   1.1897 -1.172091 1.785902 
1 1 1    9   37   13 o   3.1046   0.8246   7.4351   7.3863   13.449   10.053   0.3815   10.888   3.5762   1.1959   2.6330   1.1357 0.9432011 1.649201 
1 1 1    9   37   14 o   2.7434   0.8045   3.2617   7.2405   3.7666   10.050   2.7167   10.440   2.7595   1.1341   2.7274   1.1414 0.3210497E-01 1.609031 
1 1 1    9   37   15 o   10.298   0.5615  109.887   11.318  108.657   14.562  111.762   17.986   10.264   0.7094   10.331   0.8705 -0.6651688E-01 1.122915 
1 1 1    9   37   16 o   7.3062   0.7324   60.600   9.7910   73.095   12.947   43.911   14.964   8.3844   0.7721   6.2279   1.2449 2.156475 1.464874 
1 1 1    9   37   17 o   6.9730   0.7250   54.823   9.3572   62.886   12.235   43.461   14.524   7.7573   0.7886   6.1887   1.2168 1.568611 1.449994 
1 1 1    9   37   18 o   9.2168   0.5922   88.571   10.643   85.402   13.525   93.726   17.248   9.0504   0.7472   9.3833   0.9191 -0.3329067 1.184491 
1 1 1    9   37   19 o   3.8129   0.8998   16.158   7.9990   15.169   10.640   17.445   12.130   3.6970   1.2301   3.9287   1.3136 -0.2316511 1.799623 
1 1 1    9   37   20 f   4.8061   0.8890   27.748   8.6581   30.573   11.247   23.640   13.564   5.1703   1.1201   4.4418   1.3808 0.7285595 1.777953 
1 1 1    9   38    0 o   7.7873   0.5986   54.512   8.2498   46.312   9.4018   81.959   17.201   6.7249   0.6990   8.8498   0.9718 -2.124898 1.197100 
1 1 1    9   38    1 o   13.339   0.5675  190.900   13.341  200.393   15.798  167.299   24.910   14.046   0.5624   12.632   0.9860 1.413942 1.135096 
1 1 1    9   38    2 o   3.8994   0.8945   15.818   7.6988   14.590   9.5296   18.126   13.063   3.6905   1.1590   4.1084   1.3628 -0.4178989 1.789013 
1 1 1    9   38    3 o   15.390   0.5677  255.277   15.955  274.285   19.478  216.522   27.813   16.411   0.5934   14.368   0.9679 2.043774 1.135357 
1 1 1    9   38    4 o   10.037   0.5949  104.417   11.537  103.954   14.555  105.199   18.924   10.055   0.7238   10.019   0.9444 0.3584671E-01 1.189807 
1 1 1    9   38    5 o   7.8617   0.7884   68.280   11.538   89.156   16.269   47.154   16.366   9.2471   0.8797   6.4762   1.3086 2.770968 1.576790 
1 1 1    9   38    6 o   13.976   0.5523  206.146   14.475  215.068   17.885  189.206   24.644   14.511   0.6163   13.441   0.9168 1.070110 1.104643 
1 1 1    9   38    7 o   13.176   0.5586  178.438   14.063  175.197   17.423  184.494   23.820   13.071   0.6665   13.281   0.8967 -0.2098579 1.117281 
1 1 1    9   38    8 o   21.141   0.5842  468.474   24.283  489.519   32.045  440.092   37.214   21.787   0.7354   20.495   0.9079 1.291447 1.168369 
1 1 1    9   38    9 o   4.7003   0.8770   25.964   9.0233   12.546   13.785   36.022   11.935   3.6704   1.3813   5.7302   1.0811 -2.059706 1.754079 
1 1 1    9   38   10 o   4.9166   0.9656   27.878   9.7640   26.758   15.254   28.655   12.709   4.8110   1.4586   5.0223   1.2657 -0.2113199 1.931228 
1 1 1    9   38   11 o   3.1831   0.9020   7.0273   8.7808   3.5017   13.620   9.5351   11.487   3.0671   1.2947   3.2992   1.2563 -0.2320788 1.804078 
1 1 1    9   38   12 o   3.4726   0.8766   10.353   8.4441   19.986   11.876   0.5037   12.009   4.2035   1.2896   2.7418   1.1876 1.461634 1.753156 
1 1 1    9   38   13 o   9.8789   0.6065  104.728   11.667  115.152   15.416   90.753   17.850   10.533   0.7318   9.2251   0.9675 1.307580 1.213060 
1 1 1    9   38   14 o   8.4659   0.6472   76.404   10.915   80.674   15.118   71.754   15.776   8.7405   0.8648   8.1912   0.9630 0.5492420 1.294309 
1 1 1    9   38   15 o   3.2176   0.8597   9.1323   7.9666   1.5156   12.661   14.125   10.250   2.8369   1.2241   3.5983   1.2075 -0.7613804 1.719456 
1 1 1    9   38   16 o   15.401   0.5497  253.054   16.290  266.570   20.800  231.611   26.198   16.053   0.6479   14.749   0.8881 1.303959 1.099334 
1 1 1    9   38   17 o   18.541   0.5601  370.239   19.753  390.566   24.889  335.650   32.468   19.412   0.6411   17.671   0.9187 1.741102 1.120260 
1 1 1    9   38   18 o   6.2919   0.8259   45.086   10.057   57.407   14.638   34.068   13.842   7.2439   1.0103   5.3399   1.3067 1.904024 1.651751 
1 1 1    9   39    0 o   4.3393   0.8055   22.958   7.1104   26.821   8.1890   11.124   14.333   5.0804   0.8059   3.5983   1.3948 1.482072 1.610924 
1 1 1    9   39    1 o   6.5998   0.6513   41.497   7.6092   37.071   8.7214   55.602   15.571   5.9933   0.7276   7.2063   1.0804 -1.212986 1.302540 
1 1 1    9   39    2 f   19.777   0.5701  425.352   19.622  448.518   23.127  365.818   37.075   20.984   0.5511   18.569   0.9983 2.415154 1.140287 
1 1 1    9   39    3 o   6.5270   0.8459   53.395   10.036   70.667   12.885   26.762   16.001   8.2522   0.7807   4.8017   1.5008 3.450488 1.691744 
1 1 1    9   39    4 o   9.3194   0.6606   97.314   11.279  110.648   14.131   73.910   18.722   10.369   0.6814   8.2703   1.1319 2.098305 1.321201 
1 1 1    9   39    5 o   8.2810   0.6529   74.208   10.321   80.107   13.167   64.805   16.624   8.7930   0.7487   7.7689   1.0699 1.024035 1.305854 
1 1 1    9   39    6 o   3.5669   0.8779   13.104   7.8767   16.977   10.689   8.5023   11.652   3.9100   1.2274   3.2239   1.2554 0.6860971 1.755738 
1 1 1    9   39    7 o   13.163   0.5440  181.409   13.673  184.228   17.086  176.389   22.801   13.386   0.6382   12.939   0.8811 0.4472122 1.087932 
1 1 1    9   39    8 o   3.6965   0.9445   14.069   8.9494   15.339   13.080   12.951   12.271   3.8071   1.3593   3.5859   1.3117 0.2212415 1.888985 
1 1 1    9   39    9 o   6.3497   1.1963   45.631   14.635   45.631   14.635   0.0000   0.0000   6.3497   1.1963  ?   ?       ?      ? 
1 1 1    9   39   10 o   4.5448   1.4155   24.339   14.247   24.339   14.247   0.0000   0.0000   4.5448   1.4155  ?   ?       ?      ? 
1 1 1    9   39   11 o   7.0577   1.1134   54.660   15.716   54.660   15.716   0.0000   0.0000   7.0577   1.1134  ?   ?       ?      ? 
1 1 1    9   39   12 o   9.2512   0.5914   90.907   10.836   93.909   14.523   87.138   16.274   9.4642   0.7673   9.0383   0.9003 0.4259100 1.182867 
1 1 1    9   39   13 o   5.1817   0.8661   31.378   8.8439   33.536   12.508   29.221   12.507   5.3814   1.1934   4.9820   1.2556 0.3993063 1.732281 
1 1 1    9   39   14 o   4.1979   0.8755   21.011   8.4239   11.313   12.709   28.611   11.250   3.4239   1.3173   4.9718   1.1537 -1.547910 1.751044 
1 1 1    9   40    0 o   4.5458   1.0655   24.775   11.489   18.271   18.600   28.787   14.608   4.1738   1.5965   4.9179   1.4114 -0.7440596 2.130903 
1 1 1    9   40    1 o   11.648   0.5279  131.232   11.050  119.361   12.810  165.753   21.845   10.781   0.5941   12.515   0.8728 -1.734260 1.055775 
1 1 1    9   40    2 o   5.7428   0.7972   39.017   7.7957   41.575   9.0875   31.887   15.170   6.3234   0.7186   5.1623   1.4233 1.161117 1.594444 
1 1 1    9   40    3 f   6.6509   0.7554   49.048   9.4088   50.276   11.932   47.031   15.298   6.8926   0.8656   6.4091   1.2383 0.4835358 1.510842 
1 1 1    9   40    4 f   4.9390   0.9076   28.833   9.0625   31.352   12.044   25.547   13.759   5.2342   1.1789   4.6438   1.3803 0.5903530 1.815173 
1 1 1    9   40    5 o   6.0329   0.7731   40.228   8.9104   39.576   11.449   41.230   14.191   6.0777   0.9419   5.9881   1.2262 0.8960724E-01 1.546165 
1 1 1    9   40    6 o   7.2456   0.6819   56.692   9.6239   57.318   12.369   55.731   15.320   7.3587   0.8404   7.1325   1.0740 0.2262230 1.363717 
1 1 1    9   40    7 o   12.214   0.5960  166.882   13.295  184.943   16.456  132.936   22.560   13.384   0.6148   11.045   1.0213 2.338569 1.192048 
1 1 1    9   40    8 o   8.9544   0.6651   86.536   11.903   87.604   16.588   85.401   17.089   9.0264   0.9189   8.8824   0.9619 0.1439648 1.330277 
1 1 1    9   40    9 o   2.4184   0.7606  -2.9241   7.2270   3.1838   11.778  -6.6130   9.1528   2.8226   1.1984   2.0141   0.9371 0.8085220 1.521295 
1 1 1   10    0    0 o   5.5001   1.0828   36.936   10.355   41.402   14.397   32.150   14.904   6.0105   1.3748   4.9897   1.6732 -0.000000 0.000000 
1 1 1   10    0    1 o   5.0651   1.1616   32.698   10.410   31.737   14.604   33.691   14.844   4.9655   1.6515   5.1648   1.6341 -0.000000 0.000000 
1 1 1   10    0    2 o   8.4940   0.7804   75.712   12.587   82.860   18.243   69.218   17.390   8.9088   1.0640   8.0792   1.1419 -0.000000 0.000000 
1 1 1   10    0    3 o   19.356   0.6857  380.098   26.217  424.088   36.824  334.881   37.334   20.518   0.9013   18.194   1.0336 -0.000000 0.000000 
1 1 1   10    0    4 o   4.2640   1.2142   25.293   10.052   25.546   15.169   25.094   13.423   4.2457   1.7796   4.2824   1.6523 -0.000000 0.000000 
1 1 1   10    0    5 o   2.7375   1.0296   9.3776   8.2387   2.8130   11.439   16.452   11.875   2.1298   1.3262   3.3452   1.5754 -0.000000 0.000000 
1 1 1   10    0    6 f   49.765   0.9596  2490.29   95.337  2522.70  134.491  2457.55  135.166   50.094   1.3446   49.437   1.3694 -0.000000 0.000000 
1 1 1   10    0    7 o   9.5579   0.7630   95.111   14.085   99.851   19.757   90.212   20.084   9.8251   1.0314   9.2906   1.1247 -0.000000 0.000000 
1 1 1   10    0    8 o   47.936   0.9386  2309.96   89.824  2267.33  126.722  2353.00  127.342   47.488   1.3366   48.383   1.3182 -0.000000 0.000000 
1 1 1   10    0    9 o   5.1096   1.1032   33.707   10.853   19.109   15.222   48.804   15.480   3.5964   1.7711   6.6228   1.3157 -0.000000 0.000000 
1 1 1   10    0   10 o   76.253   1.3030  5850.73  198.358  6050.33  280.278  5650.44  280.765   77.567   1.8089   74.939   1.8759 -0.000000 0.000000 
1 1 1   10    0   11 o   16.657   0.7009  280.736   23.154  285.849   32.589  275.525   32.903   16.815   0.9766   16.499   1.0057 -0.000000 0.000000 
1 1 1   10    0   12 o   11.398   0.7596  133.700   16.923  140.960   23.730  126.188   24.139   11.734   1.0294   11.061   1.1173 -0.000000 0.000000 
1 1 1   10    0   13 o   22.827   1.0088  524.545   45.852  524.545   45.852   0.0000   0.0000   22.827   1.0088   22.827   1.0088 -0.000000 0.000000 
1 1 1   10    0   14 o   24.176   1.0197  588.067   49.106  588.067   49.106   0.0000   0.0000   24.176   1.0197   24.176   1.0197 -0.000000 0.000000 
1 1 1   10    0   15 o   69.816   1.7150  4893.65  239.137  4893.65  239.137   0.0000   0.0000   69.816   1.7150   69.816   1.7150 -0.000000 0.000000 
1 1 1   10    0   16 o   59.242   1.5230  3522.33  180.180  3522.33  180.180   0.0000   0.0000   59.242   1.5230   59.242   1.5230 -0.000000 0.000000 
1 1 1   10    0   17 f   15.324   1.0534  238.333   31.934   0.0000   0.0000  238.333   31.934   15.324   1.0534   15.324   1.0534 -0.000000 0.000000 
1 1 1   10    0   18 o   13.618   1.0968  189.223   29.428   0.0000   0.0000  189.223   29.428   13.618   1.0968   13.618   1.0968 -0.000000 0.000000 
1 1 1   10    0   19 o   2.8979   1.8577   0.8696   24.356   0.0000   0.0000   0.8696   24.356   2.8979   1.8577   2.8979   1.8577 -0.000000 0.000000 
1 1 1   10    0   20 o   27.774   1.1173  775.967   61.834   0.0000   0.0000  775.967   61.834   27.774   1.1173   27.774   1.1173 -0.000000 0.000000 
1 1 1   10    0   21 o   59.336   1.0838  3538.17  128.326  3379.12  181.335  3697.74  181.626   57.992   1.5660   60.681   1.4986 -0.000000 0.000000 
1 1 1   10    0   22 o   25.751   0.7704  666.351   39.478  631.597   54.580  704.484   57.172   25.043   1.0945   26.458   1.0846 -0.000000 0.000000 
1 1 1   10    0   23 o   14.113   0.9213  204.782   25.475  198.673   36.279  210.724   35.780   13.891   1.3341   14.336   1.2709 -0.000000 0.000000 
1 1 1   10    0   24 o   3.5245   1.4109   5.3036   18.076 -19.8906   24.912   33.316   26.268   2.3073   1.5945   4.7418   2.3281 -0.000000 0.000000 
1 1 1   10    0   25 o   80.482   1.3633  6534.94  219.155  6575.46  310.449  6494.69  309.418   80.733   1.9252   80.232   1.9308 -0.000000 0.000000 
1 1 1   10    0   26 o   28.411   0.7865  813.023   44.532  810.155   62.982  815.890   62.975   28.360   1.1143   28.461   1.1102 -0.000000 0.000000 
1 1 1   10    0   27 o   22.557   0.7694  514.225   34.505  499.541   49.141  528.505   48.461   22.232   1.1115   22.882   1.0642 -0.000000 0.000000 
1 1 1   10    0   28 o   33.503   0.8172  1131.47   54.582  1101.19   77.603  1161.11   76.783   33.053   1.1773   33.953   1.1336 -0.000000 0.000000 
1 1 1   10    0   29 o   3.0856   1.3263   1.3486   16.578   21.934   24.513 -16.0020   22.505   3.9345   2.1612   2.2366   1.5380 -0.000000 0.000000 
1 1 1   10    0   30 o   27.288   0.7779  751.431   42.292  737.564   59.901  765.213   59.718   27.034   1.1122   27.543   1.0879 -0.000000 0.000000 
1 1 1   10    0   31 o   17.374   0.7890  306.924   27.147  315.151   38.904  299.117   37.900   17.603   1.1153   17.144   1.1162 -0.000000 0.000000 
1 1 1   10    0   32 o   23.279   0.7690  550.052   35.459  497.488   50.588  600.823   49.717   22.160   1.1485   24.399   1.0229 -0.000000 0.000000 
1 1 1   10    0   33 o   20.911   0.7740  443.399   32.169  444.630   45.588  442.179   45.400   20.940   1.0954   20.882   1.0939 -0.000000 0.000000 
1 1 1   10    0   34 o   24.653   0.7655  614.573   37.556  643.922   53.791  586.661   52.458   25.233   1.0703   24.072   1.0947 -0.000000 0.000000 
1 1 1   10    0   35 o   7.5165   1.4225   68.491   18.596   81.912   26.916   56.235   25.722   8.4775   1.8064   6.5555   2.1980 -0.000000 0.000000 
1 1 1   10    0   36 o   2.9729   1.3115   3.8810   16.475  -6.8345   23.927   13.541   22.718   2.5794   1.7177   3.3665   1.9824 -0.000000 0.000000 
1 1 1   10    0   37 o   25.300   1.1253  648.906   56.686  648.906   56.686   0.0000   0.0000   25.300   1.1253   25.300   1.1253 -0.000000 0.000000 
1 1 1   10    0   38 o   29.260   1.1305  867.253   65.934  867.253   65.934   0.0000   0.0000   29.260   1.1305   29.260   1.1305 -0.000000 0.000000 
1 1 1   10    0   39 o   11.213   1.4777  134.048   31.539  134.048   31.539   0.0000   0.0000   11.213   1.4777   11.213   1.4777 -0.000000 0.000000 
1 1 1   10    0   40 o   17.026   1.1421  296.908   38.487  296.908   38.487   0.0000   0.0000   17.026   1.1421   17.026   1.1421 -0.000000 0.000000 
1 1 1   10    0   41 o   12.511   1.3088  164.084   31.928  164.084   31.928   0.0000   0.0000   12.511   1.3088   12.511   1.3088 -0.000000 0.000000 
1 1 1   10    0   42 o   3.2114   1.8185   14.425   18.007   14.425   18.007   0.0000   0.0000   3.2114   1.8185   3.2114   1.8185 -0.000000 0.000000 
1 1 1   10    0   43 f   10.576   1.0486  116.710   21.680  116.710   21.680   0.0000   0.0000   10.576   1.0486   10.576   1.0486 -0.000000 0.000000 
1 1 1   10    0   44 o   7.2254   1.4784   59.731   18.888   59.731   18.888   0.0000   0.0000   7.2254   1.4784   7.2254   1.4784 -0.000000 0.000000 
1 1 1   10    0   45 o   4.8244   1.9160   33.581   17.841   33.581   17.841   0.0000   0.0000   4.8244   1.9160   4.8244   1.9160 -0.000000 0.000000 
1 1 1   10    0   46 o   5.6853   1.7933   42.415   17.921   42.415   17.921   0.0000   0.0000   5.6853   1.7933   5.6853   1.7933 -0.000000 0.000000 
1 1 1   10    0   47 o   4.0168   1.8866   25.658   17.019   25.658   17.019   0.0000   0.0000   4.0168   1.8866   4.0168   1.8866 -0.000000 0.000000 
1 1 1   10    0   48 o   11.886   0.9200  147.452   21.567  147.452   21.567   0.0000   0.0000   11.886   0.9200   11.886   0.9200 -0.000000 0.000000 
1 1 1   10    0   49 o   5.4248   1.8595   41.346   18.130   41.346   18.130   0.0000   0.0000   5.4248   1.8595   5.4248   1.8595 -0.000000 0.000000 
1 1 1   10    0   50 o   1.6308   1.1496 -15.1400   14.882 -15.1400   14.882   0.0000   0.0000   1.6308   1.1496   1.6308   1.1496 -0.000000 0.000000 
1 1 1   10    1    0 o   21.031   0.4666  443.023   19.621  453.926   27.765  432.145   27.732   21.290   0.6521   20.772   0.6675 0.5177879 0.9331765 
1 1 1   10    1    1 o   5.9747   0.6281   35.811   7.4971   33.721   10.555   37.939   10.651   5.7983   0.9102   6.1512   0.8658 -0.3529005 1.256164 
1 1 1   10    1    2 f   6.9130   0.5734   47.646   7.8970   53.998   11.611   42.178   10.772   7.3398   0.7910   6.4861   0.8304 0.8536491 1.146814 
1 1 1   10    1    3 o   20.082   0.4764  404.007   19.134  398.589   27.080  409.408   27.040   19.947   0.6788   20.216   0.6688 -0.2694130 0.9528896 
1 1 1   10    1    4 o   14.702   0.4742  216.541   13.917  199.457   19.503  234.267   19.866   14.110   0.6911   15.293   0.6495 -1.183407 0.9484229 
1 1 1   10    1    5 o   30.807   0.5327  951.099   32.822  962.957   46.449  939.274   46.386   30.999   0.7492   30.615   0.7576 0.3843002 1.065463 
1 1 1   10    1    6 o   13.393   0.4817  180.032   12.862  163.348   18.177  196.760   18.201   12.770   0.7117   14.017   0.6493 -1.247292 0.9633871 
1 1 1   10    1    7 o   29.902   0.5297  895.852   31.675  879.690   44.741  912.093   44.850   29.631   0.7550   30.173   0.7432 -0.5416832 1.059398 
1 1 1   10    1    8 o   3.8527   0.8085   15.104   6.6969   13.745   9.6092   16.388   9.3384   3.7183   1.1632   3.9871   1.1231 -0.2687576 1.616941 
1 1 1   10    1    9 f   17.013   0.4846  289.925   16.476  303.657   23.363  276.340   23.238   17.414   0.6708   16.611   0.6995 0.8027134 0.9691443 
1 1 1   10    1   10 o   6.8081   0.6215   46.608   8.4143   40.861   11.894   52.367   11.906   6.3856   0.9313   7.2306   0.8233 -0.8449907 1.243013 
1 1 1   10    1   11 o   57.818   0.7468  3350.30   86.352  3345.77  122.089  3354.82  122.152   57.779   1.0565   57.857   1.0556 -0.7820129E-01 1.493521 
1 1 1   10    1   12 o   22.549   0.5026  509.127   22.652  527.714   32.009  490.478   32.062   22.962   0.6970   22.136   0.7242 0.8256817 1.005112 
1 1 1   10    1   13 o   22.018   0.7080  486.151   31.133  458.078   44.157  513.899   43.901   21.384   1.0325   22.652   0.9690 -1.267849 1.416008 
1 1 1   10    1   14 o   13.277   0.7215  176.568   19.153  172.274   27.093  180.858   27.079   13.115   1.0329   13.438   1.0075 -0.3232822 1.442929 
1 1 1   10    1   15 o   54.819   1.0199  3015.87  111.735  2876.32  157.951  3155.65  158.084   53.546   1.4749   56.093   1.4091 -2.547573 2.039856 
1 1 1   10    1   16 o   91.000   1.5036  8334.67  273.634  8451.58  386.957  8217.74  386.996   91.642   2.1112   90.357   2.1415 1.284889 3.007195 
1 1 1   10    1   17 o   50.122   0.9659  2519.00   96.825  2514.69  136.997  2523.30  136.866   50.079   1.3678   50.165   1.3642 -0.8609772E-01 1.931797 
1 1 1   10    1   18 o   28.503   0.7568  814.509   43.096  769.473   60.895  859.700   60.999   27.712   1.0987   29.294   1.0412 -1.582676 1.513675 
1 1 1   10    1   19 o   37.537   0.8395  1412.05   62.990  1347.65   88.259  1478.90   89.927   36.664   1.2036   38.410   1.1706 -1.746513 1.678997 
1 1 1   10    1   20 o   11.474   0.8398  141.052   17.018  153.743   20.384  111.854   30.918   12.392   0.8225   10.556   1.4645 1.835950 1.679656 
1 1 1   10    1   21 o   57.103   0.7442  3268.76   84.978  3346.91  120.297  3190.93  120.056   57.786   1.0409   56.420   1.0640 1.365517 1.488440 
1 1 1   10    1   22 o   17.662   0.5577  312.187   19.694  322.972   28.253  301.994   27.467   17.959   0.7866   17.366   0.7908 0.5931511 1.115438 
1 1 1   10    1   23 o   35.856   0.5878  1287.99   42.146  1268.01   59.565  1308.03   59.644   35.577   0.8371   36.135   0.8253 -0.5581017 1.175526 
1 1 1   10    1   24 o   31.986   0.5680  1025.09   36.336  1037.97   51.353  1012.17   51.421   32.188   0.7977   31.784   0.8089 0.4034252 1.136083 
1 1 1   10    1   25 o   23.510   0.5434  553.959   25.551  554.401   36.288  553.525   35.983   23.519   0.7715   23.500   0.7656 0.1818466E-01 1.086883 
1 1 1   10    1   26 f   7.1540   0.9611   53.712   13.290   39.969   19.109   66.588   18.497   6.1707   1.5503   8.1373   1.1365 -1.966615 1.922300 
1 1 1   10    1   27 o   14.906   0.5986  223.129   17.835  218.088   25.435  228.006   25.016   14.739   0.8628   15.073   0.8298 -0.3336020 1.197130 
1 1 1   10    1   28 o   12.951   0.6338  169.051   16.365  180.926   22.873  156.596   23.425   13.421   0.8521   12.481   0.9385 0.9407959 1.267605 
1 1 1   10    1   29 o   12.957   0.6312  170.602   16.171  145.030   23.307  194.341   22.456   12.005   0.9707   13.910   0.8072 -1.905339 1.262495 
1 1 1   10    1   30 o   32.698   0.5682  1073.78   37.151  1047.13   52.300  1100.93   52.782   32.287   0.8099   33.109   0.7971 -0.8213387 1.136365 
1 1 1   10    1   31 o   12.595   0.8136  169.866   18.632  135.608   32.239  187.048   22.831   11.552   1.3954   13.637   0.8371 -2.084764 1.627195 
1 1 1   10    1   32 o   16.135   0.5679  261.672   18.324  256.737   25.920  266.601   25.906   15.982   0.8109   16.288   0.7953 -0.3056974 1.135779 
1 1 1   10    1   33 o   11.652   0.6572  136.622   15.272  151.883   22.121  122.725   21.110   12.275   0.9011   11.028   0.9571 1.246624 1.314479 
1 1 1   10    1   34 o   8.7824   0.7677   78.466   13.381   89.444   18.918   67.473   18.930   9.4079   1.0054   8.1569   1.1604 1.250952 1.535377 
1 1 1   10    1   35 o   5.1596   1.1780   21.757   14.299   8.8590   17.996   43.848   23.551   3.9079   1.5485   6.4113   1.7758 -2.503372 2.356082 
1 1 1   10    1   36 o   8.0876   0.8661   67.949   13.552   58.882   19.452   76.503   18.893   7.4876   1.3485   8.6876   1.0873 -1.199986 1.732290 
1 1 1   10    1   37 o   20.679   0.7860  434.346   32.491  449.455   45.990  419.289   45.910   21.043   1.0927   20.314   1.1300 0.7288456 1.571923 
1 1 1   10    1   38 o   7.5709   1.3305   62.610   20.103   68.324   27.613   56.167   29.325   7.9523   1.7805   7.1896   1.9776 0.7626667 2.661002 
1 1 1   10    1   39 f   7.8372   1.3282   67.061   20.556   62.440   28.558   72.031   29.613   7.5521   1.8941   8.1223   1.8626 -0.5702019 2.656460 
1 1 1   10    1   40 o   7.8257   1.3108   67.335   20.335   79.583   28.838   55.221   28.679   8.5649   1.7428   7.0864   1.9583 1.478475 2.621510 
1 1 1   10    1   41 o   7.7296   1.2468   65.834   20.368   30.867   28.879  100.440   28.730   5.6407   2.0192   9.8185   1.4631 -4.177808 2.493544 
1 1 1   10    1   42 o   9.1848   0.9564   81.488   16.858   65.114   20.613  114.557   29.294   7.9097   1.3030   10.460   1.4003 -2.550005 1.912782 
1 1 1   10    1   43 o   14.180   0.6179  205.267   17.525  204.554   24.716  205.988   24.851   14.155   0.8730   14.204   0.8748 -0.4894829E-01 1.235890 
1 1 1   10    1   44 o   15.516   0.5946  246.315   18.433  258.821   26.098  233.866   26.039   15.917   0.8198   15.114   0.8614 0.8033943 1.189181 
1 1 1   10    1   45 o   11.422   0.6823  135.826   15.396  159.835   21.814  111.996   21.732   12.469   0.8748   10.376   1.0472 2.092685 1.364512 
1 1 1   10    1   46 o   4.4840   1.0940   21.178   11.915   19.724   16.623   22.713   17.086   4.3693   1.5353   4.5987   1.5589 -0.2294669 2.187959 
1 1 1   10    1   47 o   2.5126   0.8392 -15.9288   11.120  -9.1658   16.099 -22.0996   15.378   2.7467   1.2656   2.2784   1.1024 0.4682782 1.678401 
1 1 1   10    1   48 o   7.1248   0.9308   57.240   12.910   49.424   18.263   65.048   18.253   6.5175   1.4395   7.7322   1.1803 -1.214666 1.861545 
1 1 1   10    1   49 o   3.5904   0.9621   5.7395   11.329   25.829   16.031 -14.2985   16.011   4.6547   1.5079   2.5260   1.1953 2.128659 1.924225 
1 1 1   10    1   50 o   8.8926   0.7605   87.452   13.508   82.796   19.096   92.117   19.111   8.6309   1.1062   9.1543   1.0439 -0.5233412 1.520975 
1 1 1   10    2    0 f   67.027   0.8179  4514.69  109.632  4597.62  155.197  4432.09  154.890   67.644   1.1472   66.410   1.1662 1.234184 1.635816 
1 1 1   10    2    1 o   35.246   0.5512  1245.13   38.854  1218.12   54.825  1272.38   55.070   34.862   0.7863   35.631   0.7728 -0.7692719 1.102499 
1 1 1   10    2    2 o   12.884   0.4751  166.270   12.237  171.872   17.386  160.771   17.227   13.099   0.6637   12.668   0.6799 0.4306107 0.9501075 
1 1 1   10    2    3 o   25.044   0.4996  629.818   24.934  567.233   35.225  692.666   35.300   23.791   0.7403   26.296   0.6712 -2.504202 0.9992737 
1 1 1   10    2    4 o   24.346   0.4955  593.946   24.119  576.388   34.102  611.519   34.117   23.985   0.7109   24.706   0.6905 -0.7215004 0.9910197 
1 1 1   10    2    5 o   13.472   0.4765  181.798   12.837  183.201   18.105  180.379   18.205   13.524   0.6694   13.419   0.6783 0.1048708 0.9529593 
1 1 1   10    2    6 o   34.097   0.5558  1165.13   37.901  1178.88   53.573  1151.35   53.627   34.299   0.7810   33.895   0.7911 0.4038277 1.111610 
1 1 1   10    2    7 o   14.066   0.4816  198.211   13.546  201.592   19.071  194.768   19.244   14.188   0.6721   13.945   0.6900 0.2427559 0.9632537 
1 1 1   10    2    8 o   19.733   0.4855  390.000   19.158  384.965   27.084  395.041   27.102   19.605   0.6907   19.860   0.6823 -0.2552891 0.9709224 
1 1 1   10    2    9 o   31.353   0.5401  984.675   33.863  969.329   47.824  1000.10   47.955   31.108   0.7687   31.598   0.7588 -0.4906349 1.080130 
1 1 1   10    2   10 o   52.359   0.6989  2747.66   73.185  2765.03  103.462  2730.27  103.535   52.525   0.9849   52.193   0.9918 0.3320045 1.397771 
1 1 1   10    2   11 o   17.844   0.4905  318.807   17.495  332.144   24.778  305.545   24.707   18.217   0.6801   17.471   0.7071 0.7452621 0.9810489 
1 1 1   10    2   12 o   37.937   0.5855  1440.95   44.422  1428.99   62.783  1452.94   62.860   37.779   0.8309   38.095   0.8250 -0.3156967 1.170957 
1 1 1   10    2   13 o   27.356   0.6430  754.230   33.103  763.974   40.602  734.912   57.169   27.628   0.7348   27.085   1.0554 0.5432968 1.285988 
1 1 1   10    2   14 o   62.778   1.1203  3957.14  140.583  4102.65  198.734  3811.39  198.895   63.938   1.5541   61.618   1.6139 2.319935 2.240557 
1 1 1   10    2   15 o   49.567   0.9564  2463.71   94.794  2401.03  133.878  2526.74  134.240   48.933   1.3680   50.200   1.3370 -1.267693 1.912868 
1 1 1   10    2   16 o   26.696   0.7377  713.876   39.379  696.679   55.694  731.070   55.688   26.374   1.0558   27.018   1.0306 -0.6441422 1.475428 
1 1 1   10    2   17 o   25.165   1.0406  634.277   52.371   0.0000   0.0000  634.277   52.371  ?   ?    25.165   1.0406      ?      ? 
1 1 1   10    2   18 o   11.983   0.8008  143.654   19.174  136.166   26.528  151.844   27.744   11.656   1.1379   12.309   1.1270 -0.6530199 1.601539 
1 1 1   10    2   19 o   36.522   0.8325  1338.64   60.588  1197.89   85.013  1483.93   86.373   34.565   1.2298   38.480   1.1223 -3.914650 1.664910 
1 1 1   10    2   20 o   11.946   0.8348  153.830   17.705  170.097   21.382  118.345   31.579   13.034   0.8202   10.858   1.4542 2.176325 1.669566 
1 1 1   10    2   21 o   42.089   0.6241  1774.48   52.535  1762.25   74.215  1786.76   74.377   41.944   0.8847   42.235   0.8805 -0.2909851 1.248202 
1 1 1   10    2   22 f   17.412   0.5596  303.921   19.465  294.494   27.907  312.852   27.163   17.148   0.8137   17.676   0.7684 -0.5278606 1.119184 
1 1 1   10    2   23 o   12.537   0.6571  157.527   16.475  156.452   23.306  158.600   23.293   12.494   0.9327   12.580   0.9258 -0.8566570E-01 1.314143 
1 1 1   10    2   24 o   37.065   0.5923  1376.77   43.908  1385.22   62.059  1368.30   62.132   37.179   0.8346   36.951   0.8407 0.2283821 1.184647 
1 1 1   10    2   25 o   30.173   0.5581  912.704   33.659  874.407   47.414  951.613   47.791   29.533   0.8027   30.812   0.7755 -1.278816 1.116151 
1 1 1   10    2   26 o   42.917   0.6312  1848.32   54.180  1850.14   76.621  1846.50   76.623   42.938   0.8922   42.895   0.8931 0.4235458E-01 1.262446 
1 1 1   10    2   27 f   12.275   0.6462  151.444   15.835  140.475   22.298  162.604   22.492   11.824   0.9429   12.725   0.8837 -0.9009399 1.292308 
1 1 1   10    2   28 o   14.167   0.6011  201.692   17.017  191.679   24.050  211.729   24.080   13.813   0.8706   14.520   0.8292 -0.7075701 1.202270 
1 1 1   10    2   29 f   6.8127   0.9989   48.647   13.161   52.324   18.984   45.244   18.263   7.0684   1.3924   6.5571   1.4326 0.5112672 1.997843 
1 1 1   10    2   30 o   9.4709   0.7524   90.560   14.225   94.235   19.805   86.642   20.446   9.6725   1.0238   9.2693   1.1029 0.4032393 1.504804 
1 1 1   10    2   31 o   24.513   0.5403  603.891   26.483  587.321   37.385  620.581   37.521   24.174   0.7732   24.852   0.7549 -0.6779690 1.080625 
1 1 1   10    2   32 o   19.710   0.5450  390.287   21.481  382.923   30.326  397.701   30.431   19.523   0.7767   19.897   0.7647 -0.3745651 1.089959 
1 1 1   10    2   33 o   28.369   0.5511  809.669   31.266  806.046   44.073  813.338   44.361   28.306   0.7785   28.433   0.7801 -0.1273994 1.102113 
1 1 1   10    2   34 o   21.945   0.5380  484.454   23.610  476.188   33.212  492.898   33.569   21.755   0.7633   22.134   0.7583 -0.3792858 1.075963 
1 1 1   10    2   35 o   17.508   0.6790  305.363   22.558  296.421   27.631  323.234   39.062   17.155   0.8053   17.861   1.0935 -0.7055168 1.358038 
1 1 1   10    2   36 o   7.5097   1.1206   63.327   15.711   72.033   19.328   46.367   26.977   8.4234   1.1473   6.5961   1.9253 1.827311 2.241165 
1 1 1   10    2   37 o   13.537   0.8878  187.187   23.987  174.273   34.000  199.983   33.845   13.061   1.3016   14.012   1.2077 -0.9508886 1.775530 
1 1 1   10    2   38 o   14.735   0.8809  221.729   25.767  187.782   35.784  258.283   37.133   13.544   1.3210   15.925   1.1658 -2.381045 1.761872 
1 1 1   10    2   39 o   7.7724   1.2998   66.270   19.945   58.017   28.755   73.921   27.688   7.2770   1.9403   8.2678   1.7300 -0.9908352 2.599528 
1 1 1   10    2   40 o   6.4432   1.3585   44.392   19.587   27.978   27.934   60.269   27.472   5.4787   1.9828   7.4076   1.8577 -1.928930 2.717048 
1 1 1   10    2   41 o   19.168   0.8101  379.174   30.721  443.810   43.582  315.339   43.311   20.843   1.0455   17.494   1.2378 3.348063 1.620292 
1 1 1   10    2   42 o   17.750   0.6978  318.793   23.511  310.913   28.856  334.354   40.551   17.489   0.8250   18.012   1.1257 -0.5221100 1.395612 
1 1 1   10    2   43 o   3.1451   0.9609  -6.4563   12.083 -22.9779   17.255   9.4405   16.926   2.5020   1.1996   3.7882   1.5015 -1.286161 1.921881 
1 1 1   10    2   44 o   12.454   0.6429  159.183   15.998  150.368   22.408  168.348   22.849   12.096   0.9262   12.812   0.8917 -0.7154264 1.285713 
1 1 1   10    2   45 o   4.1057   1.0870   14.609   12.238   20.183   17.277   8.9939   17.339   4.4596   1.5653   3.7519   1.5087 0.7077479 2.174024 
1 1 1   10    2   46 o   11.511   0.6632  137.763   15.252  144.692   21.558  130.818   21.581   11.812   0.9125   11.209   0.9627 0.6031437 1.326432 
1 1 1   10    2   47 o   2.7004   0.8776 -10.6384   11.102  -1.4095   15.877 -19.4676   15.530   3.0372   1.3393   2.3636   1.1345 0.6735070 1.755275 
1 1 1   10    2   48 o   11.071   0.6667  129.583   14.743  122.651   20.850  136.515   20.849   10.757   0.9691   11.384   0.9158 -0.6261683 1.333322 
1 1 1   10    2   49 o   3.7002   1.0105   10.775   11.385  -0.7365   16.201   22.006   16.003   3.0382   1.3457   4.3623   1.5078 -1.324199 2.020990 
1 1 1   10    2   50 o   6.4022   1.0102   50.285   12.649   57.189   17.600   42.909   18.192   6.9644   1.3117   5.8401   1.5367 1.124313 2.020430 
1 1 1   10    3    0 o   68.154   0.8300  4669.40  113.120  4759.34  160.127  4579.81  159.825   68.812   1.1635   67.496   1.1840 1.316437 1.659980 
1 1 1   10    3    1 o   30.714   0.5202  945.464   31.951  965.373   45.128  925.453   45.243   31.039   0.7270   30.389   0.7444 0.6500225 1.040471 
1 1 1   10    3    2 o   22.071   0.4808  488.307   21.211  505.639   29.878  470.697   30.117   22.467   0.6649   21.675   0.6947 0.7919064 0.9616629 
1 1 1   10    3    3 o   41.159   0.6004  1698.78   49.426  1682.09   69.833  1715.54   69.966   40.956   0.8525   41.362   0.8458 -0.4060898 1.200893 
1 1 1   10    3    4 o   41.525   0.6055  1729.01   50.285  1745.92   71.240  1712.22   70.988   41.728   0.8536   41.323   0.8589 0.4053268 1.210984 
1 1 1   10    3    5 o   22.068   0.4892  487.903   21.584  500.494   30.493  475.260   30.556   22.354   0.6820   21.782   0.7014 0.5718098 0.9783385 
1 1 1   10    3    6 o   47.427   0.6557  2255.88   62.189  2232.27   87.945  2279.49   87.951   47.178   0.9321   47.676   0.9224 -0.4978065 1.311303 
1 1 1   10    3    7 o   37.967   0.5834  1444.85   44.303  1431.92   62.587  1457.83   62.720   37.797   0.8279   38.138   0.8223 -0.3410759 1.166899 
1 1 1   10    3    8 o   12.215   0.4985  149.757   12.137  135.114   17.135  164.503   17.195   11.614   0.7377   12.817   0.6708 -1.202922 0.9970843 
1 1 1   10    3    9 o   58.607   0.7534  3445.16   88.299  3493.95  124.836  3396.32  124.911   59.023   1.0575   58.190   1.0733 0.8330383 1.506762 
1 1 1   10    3   10 o   13.047   0.4957  170.405   12.931  165.764   18.244  175.090   18.330   12.868   0.7089   13.225   0.6930 -0.3573332 0.9913364 
1 1 1   10    3   11 o   27.047   0.5184  732.253   28.043  730.906   39.598  733.609   39.721   27.022   0.7327   27.072   0.7336 -0.4988289E-01 1.036848 
1 1 1   10    3   12 o   48.286   0.6652  2335.22   64.232  2360.88   90.813  2309.54   90.863   48.552   0.9352   48.021   0.9461 0.5316162 1.330301 
1 1 1   10    3   13 o   31.171   0.6663  976.737   39.098  984.168   47.901  961.903   67.678   31.357   0.7638   30.985   1.0921 0.3716564 1.332688 
1 1 1   10    3   14 o   87.412   1.4530  7688.27  254.007  7752.57  359.068  7623.85  359.371   87.780   2.0453   87.043   2.0643 0.7367783 2.905959 
1 1 1   10    3   15 o   54.016   1.0098  2926.63  109.081  2964.37  154.201  2888.82  154.327   54.366   1.4182   53.666   1.4378 0.6994171 2.019560 
1 1 1   10    3   16 o   42.961   1.2494  1849.68  107.352   0.0000   0.0000  1849.68  107.352  ?   ?    42.961   1.2494      ?      ? 
1 1 1   10    3   17 o   46.949   0.9279  2207.14   87.128   0.0000   0.0000  2207.14   87.128  ?   ?    46.949   0.9279      ?      ? 
1 1 1   10    3   18 o   36.544   0.8227  1338.84   60.116  1303.62   85.043  1374.03   84.991   36.063   1.1791   37.026   1.1477 -0.9633789 1.645464 
1 1 1   10    3   19 o   31.006   0.7911  962.830   48.966  884.237   68.278  1046.06   70.261   29.702   1.1494   32.310   1.0873 -2.607574 1.582174 
1 1 1   10    3   20 o   34.297   0.6901  1157.26   44.881  1114.49   54.827  1244.11   78.137   33.363   0.8217   35.231   1.1089 -1.868271 1.380172 
1 1 1   10    3   21 o   7.3287   0.8639   55.459   12.182   65.413   17.048   45.073   17.414   8.0781   1.0552   6.5792   1.3680 1.498827 1.727719 
1 1 1   10    3   22 o   22.917   0.5415  525.888   24.817  534.695   35.278  517.259   34.919   23.107   0.7633   22.727   0.7682 0.3800735 1.082978 
1 1 1   10    3   23 o   65.556   0.8201  4312.62  107.523  4251.62  151.974  4373.76  152.148   65.090   1.1674   66.022   1.1523 -0.9313278 1.640291 
1 1 1   10    3   24 f   6.8500   1.0175   48.235   13.789   35.753   19.111   61.789   19.914   5.8598   1.5901   7.8402   1.2700 -1.980378 2.035028 
1 1 1   10    3   25 o   29.587   0.5567  877.670   32.934  894.820   46.516  860.431   46.637   29.878   0.7784   29.296   0.7959 0.5813236 1.113326 
1 1 1   10    3   26 o   4.1604   1.0870   13.174   12.119   18.388   17.321   8.1755   16.962   4.5065   1.5681   3.8143   1.5059 0.6922014 2.174080 
1 1 1   10    3   27 o   11.567   0.6592  134.520   15.240  130.532   21.700  138.402   21.408   11.397   0.9520   11.738   0.9119 -0.3409090 1.318328 
1 1 1   10    3   28 o   30.633   0.5595  942.053   34.276  940.905   48.367  943.211   48.581   30.615   0.7899   30.652   0.7925 -0.3711319E-01 1.118921 
1 1 1   10    3   29 o   35.406   0.5832  1259.44   41.285  1224.61   58.306  1294.45   58.466   34.913   0.8350   35.899   0.8143 -0.9858208 1.166339 
1 1 1   10    3   30 o   29.512   0.5540  874.982   32.681  840.123   46.143  910.069   46.294   28.920   0.7978   30.104   0.7689 -1.184633 1.108002 
1 1 1   10    3   31 o   16.037   0.5692  258.612   18.257  260.827   25.776  256.382   25.863   16.107   0.8002   15.968   0.8099 0.1388865 1.138473 
1 1 1   10    3   32 o   13.932   0.6061  195.434   16.870  186.355   24.003  204.297   23.716   13.610   0.8818   14.255   0.8319 -0.6448650 1.212291 
1 1 1   10    3   33 o   21.257   0.5441  454.495   23.124  440.938   32.507  468.383   32.902   20.935   0.7764   21.579   0.7624 -0.6440144 1.088102 
1 1 1   10    3   34 f   17.661   0.5608  313.907   19.793  297.430   27.744  330.984   28.246   17.187   0.8071   18.135   0.7788 -0.9478493 1.121593 
1 1 1   10    3   35 o   29.932   0.5552  902.087   33.237  897.132   47.106  907.000   46.904   29.849   0.7891   30.015   0.7814 -0.1657085 1.110465 
1 1 1   10    3   36 o   4.1971   1.0911   10.822   14.124   27.024   17.402 -20.4500   24.176   5.1106   1.5598   3.2837   1.5262 1.826936 2.182268 
1 1 1   10    3   37 o   19.582   0.6808  387.504   25.079  386.444   30.642  389.655   43.649   19.581   0.7824   19.584   1.1144 -0.2586365E-02 1.361662 
1 1 1   10    3   38 o   20.943   0.7968  446.114   33.368  441.117   46.640  451.354   47.759   20.825   1.1198   21.060   1.1338 -0.2357578 1.593615 
1 1 1   10    3   39 o   16.746   0.8437  287.945   27.969  337.566   39.847  239.756   39.267   18.203   1.0945   15.288   1.2842 2.915103 1.687359 
1 1 1   10    3   40 o   16.108   0.8102  265.272   26.089  277.619   37.295  253.441   36.508   16.480   1.1315   15.737   1.1599 0.7426615 1.620429 
1 1 1   10    3   41 o   4.6893   1.3194   14.198   18.619   18.590   26.538   9.9408   26.128   4.9035   1.8987   4.4752   1.8326 0.4282331 2.638884 
1 1 1   10    3   42 o   10.087   0.9261  106.229   17.525  106.675   21.433  105.328   30.441   10.191   1.0515   9.9830   1.5247 0.2084160 1.852105 
1 1 1   10    3   43 o   4.3521   1.0867   16.195   12.690   28.954   17.875   3.2322   18.017   5.1680   1.5816   3.5363   1.4908 1.631696 2.173429 
1 1 1   10    3   44 o   8.7430   0.8200   79.754   14.336   78.432   20.041   81.139   20.515   8.6700   1.1557   8.8159   1.1635 -0.1458883 1.639961 
1 1 1   10    3   45 o   6.6359   0.9767   48.569   12.820   32.983   17.947   64.807   18.318   5.4195   1.5670   7.8523   1.1664 -2.432770 1.953471 
1 1 1   10    3   46 o   3.9983   1.0710   13.957   11.939   8.8405   17.004   18.932   16.767   3.6852   1.4898   4.3114   1.5391 -0.6261814 2.142037 
1 1 1   10    3   47 o   7.2904   0.9005   58.877   12.806   62.747   17.921   54.839   18.307   7.6264   1.1749   6.9544   1.3649 0.6720567 1.800979 
1 1 1   10    3   48 o   6.4172   1.0011   47.995   12.502   50.701   17.351   45.072   18.030   6.6490   1.3509   6.1854   1.4777 0.4635930 2.002135 
1 1 1   10    3   49 o   3.1472   0.9623   2.5217   11.106   3.2805   15.937   1.8052   15.486   3.2003   1.3772   3.0941   1.3444 0.1062813 1.924647 
1 1 1   10    3   50 o   5.6822   1.0358   40.649   12.369   53.618   17.232   26.865   17.764   6.7232   1.3286   4.6412   1.5894 2.082070 2.071603 
1 1 1   10    4    0 o   48.059   0.6491  2317.45   62.379  2258.76   88.138  2376.36   88.298   47.447   0.9288   48.671   0.9071 -1.223244 1.298266 
1 1 1   10    4    1 o   20.114   0.4688  405.332   18.846  423.141   26.734  387.742   26.570   20.554   0.6503   19.674   0.6753 0.8797607 0.9375115 
1 1 1   10    4    2 o   11.687   0.4834  136.839   11.295  140.725   16.011  132.989   15.937   11.852   0.6754   11.522   0.6916 0.3308773 0.9667205 
1 1 1   10    4    3 o   37.749   0.5753  1428.49   43.432  1437.11   61.363  1419.83   61.481   37.863   0.8103   37.634   0.8168 0.2291222 1.150570 
1 1 1   10    4    4 o   7.9965   0.5496   64.387   8.7367   67.577   11.910   60.671   12.856   8.2130   0.7250   7.7799   0.8262 0.4330835 1.099228 
1 1 1   10    4    5 o   44.969   0.6346  2027.89   57.071  1998.30   80.808  2057.33   80.614   44.641   0.9051   45.297   0.8898 -0.6566086 1.269246 
1 1 1   10    4    6 o   38.671   0.5871  1499.06   45.404  1475.12   64.192  1523.02   64.228   38.362   0.8367   38.981   0.8238 -0.6193123 1.174193 
1 1 1   10    4    7 o   34.204   0.5573  1172.90   38.093  1118.10   53.830  1227.87   53.914   33.402   0.8058   35.006   0.7701 -1.604401 1.114583 
1 1 1   10    4    8 o   12.498   0.4902  156.413   12.252  154.395   17.294  158.445   17.360   12.417   0.6964   12.579   0.6900 -0.1619596 0.9803582 
1 1 1   10    4    9 o   6.2412   0.6423   39.047   8.0011   42.328   11.402   35.863   11.231   6.5001   0.8771   5.9824   0.9386 0.5177393 1.284635 
1 1 1   10    4   10 f   44.798   0.6363  2010.13   57.014  2019.34   80.560  2000.89   80.699   44.901   0.8971   44.695   0.9028 0.2060661 1.272692 
1 1 1   10    4   11 o   22.656   0.4999  513.765   22.650  504.568   31.956  523.050   32.109   22.452   0.7116   22.860   0.7023 -0.4077854 0.9998091 
1 1 1   10    4   12 o   31.416   0.6734  1001.05   39.634  1025.63   48.557  951.999   68.604   32.010   0.7585   30.822   1.1129 1.187561 1.346768 
1 1 1   10    4   13 o   37.342   0.7099  1390.37   50.048  1377.96   61.244  1415.32   86.831   37.102   0.8254   37.583   1.1552 -0.4809952 1.419759 
1 1 1   10    4   14 o   16.428   0.7092  270.960   23.203  242.142   32.770  299.934   32.859   15.548   1.0538   17.307   0.9493 -1.758917 1.418343 
1 1 1   10    4   15 o   51.070   0.9752  2615.61   99.593  2660.89  140.705  2570.15  140.988   51.514   1.3657   50.625   1.3925 0.8886299 1.950400 
1 1 1   10    4   16 o   23.078   0.7249  532.976   33.459   0.0000   0.0000  532.976   33.459  ?   ?    23.078   0.7249      ?      ? 
1 1 1   10    4   17 o   28.324   0.7565  803.006   42.856   0.0000   0.0000  803.006   42.856  ?   ?    28.324   0.7565      ?      ? 
1 1 1   10    4   18 o   32.579   0.7902  1063.53   51.470  1026.19   72.313  1101.87   73.274   31.999   1.1299   33.159   1.1049 -1.160511 1.580366 
1 1 1   10    4   19 o   78.146   1.3304  6148.91  207.676  5793.95  293.605  6504.33  293.793   75.874   1.9348   80.419   1.8266 -4.544891 2.660858 
1 1 1   10    4   20 o   21.374   0.6507  441.110   26.135  412.231   31.460  505.421   46.948   20.291   0.7752   22.457   1.0453 -2.165766 1.301373 
1 1 1   10    4   21 o   57.053   0.7426  3262.93   84.733  3264.60  119.882  3261.26  119.779   57.068   1.0504   57.039   1.0500 0.2917862E-01 1.485157 
1 1 1   10    4   22 o   46.395   0.6567  2157.04   60.935  2185.99   86.427  2128.43   85.924   46.705   0.9252   46.086   0.9322 0.6196709 1.313433 
1 1 1   10    4   23 o   13.671   0.6323  187.459   17.273  181.389   24.689  193.280   24.175   13.453   0.9176   13.889   0.8703 -0.4354992 1.264696 
1 1 1   10    4   24 o   9.3042   0.7910   87.147   14.681   90.829   20.342   83.145   21.210   9.5115   1.0694   9.0969   1.1658 0.4146385 1.581961 
1 1 1   10    4   25 o   11.159   0.6874  125.164   15.316  132.913   21.607  117.339   21.714   11.508   0.9388   10.810   1.0043 0.6980515 1.374743 
1 1 1   10    4   26 o   17.478   0.5635  306.354   19.698  302.854   27.724  309.922   27.991   17.377   0.7977   17.578   0.7962 -0.2016926 1.127061 
1 1 1   10    4   27 o   31.572   0.5628  1000.29   35.536  993.238   50.093  1007.44   50.420   31.459   0.7961   31.684   0.7957 -0.2241306 1.125594 
1 1 1   10    4   28 o   18.503   0.5536  343.923   20.474  356.095   28.839  331.554   29.071   18.835   0.7656   18.171   0.7999 0.6637383 1.107228 
1 1 1   10    4   29 o   9.3641   0.7658   89.321   14.163  103.261   19.766   74.610   20.306   10.130   0.9756   8.5982   1.1808 1.531733 1.531693 
1 1 1   10    4   30 o   33.629   0.5731  1136.82   38.530  1174.09   54.406  1099.32   54.574   34.185   0.7958   33.073   0.8251 1.112225 1.146270 
1 1 1   10    4   31 o   30.574   0.5571  939.638   34.066  937.531   48.211  941.740   48.143   30.539   0.7893   30.608   0.7864 -0.6905937E-01 1.114236 
1 1 1   10    4   32 o   41.001   0.6185  1691.49   50.713  1651.87   71.497  1731.60   71.943   40.515   0.8823   41.486   0.8671 -0.9707375 1.237081 
1 1 1   10    4   33 o   17.798   0.5619  318.862   19.994  328.405   28.254  309.291   28.297   18.066   0.7820   17.529   0.8071 0.5371323 1.123805 
1 1 1   10    4   34 o   11.682   0.6582  138.056   15.312  122.979   21.588  153.319   21.721   11.033   0.9784   12.331   0.8807 -1.297937 1.316390 
1 1 1   10    4   35 o   15.135   0.5820  230.882   17.610  235.858   24.740  225.770   25.073   15.302   0.8084   14.967   0.8376 0.3348274 1.164082 
1 1 1   10    4   36 o   13.873   0.7620  190.792   19.981  182.464   24.302  208.169   35.103   13.444   0.9038   14.303   1.2271 -0.8589506 1.524058 
1 1 1   10    4   37 o   5.7564   1.1822   37.575   15.338   48.951   18.447   12.093   27.609   6.7913   1.4045   4.7214   1.9020 2.069947 2.364372 
1 1 1   10    4   38 o   3.3290   1.5290 -15.7003   23.243   0.0000   0.0000 -15.7003   23.243  ?   ?    3.3290   1.5290      ?      ? 
1 1 1   10    4   39 o   8.0234   1.2718   71.022   20.043   54.664   28.933   86.115   27.792   7.0682   1.9720   8.9786   1.6067 -1.910474 2.543621 
1 1 1   10    4   40 o   19.610   1.1260  393.169   44.164  393.169   44.164   0.0000   0.0000   19.610   1.1260  ?   ?       ?      ? 
1 1 1   10    4   41 o   5.2635   1.2547   28.620   15.400   31.808   18.864   22.250   26.665   5.4397   1.6160   5.0874   1.9197 0.3522477 2.509338 
1 1 1   10    4   42 o   23.742   0.6621  561.746   29.970  530.981   36.733  623.007   51.834   22.861   0.8034   24.624   1.0525 -1.763184 1.324111 
1 1 1   10    4   43 o   8.7215   0.8171   78.985   14.211   87.097   20.380   71.307   19.827   9.1694   1.1113   8.2735   1.1982 0.8959761 1.634244 
1 1 1   10    4   44 o   8.2485   0.9237   75.128   14.167  100.477   19.921   49.185   20.153   9.8594   1.0102   6.6376   1.5467 3.221828 1.847412 
1 1 1   10    4   45 o   10.000   0.7271  104.214   14.511   97.102   20.590  111.233   20.453   9.6458   1.0673   10.355   0.9876 -0.7092171 1.454117 
1 1 1   10    4   46 o   10.129   0.7212  107.574   14.608  107.163   20.474  108.000   20.848   10.113   1.0123   10.145   1.0275 -0.3241539E-01 1.442364 
1 1 1   10    4   47 o   8.3299   0.8677   76.854   13.822   61.548   19.638   91.878   19.456   7.3630   1.3844   9.2969   1.0464 -1.933841 1.735353 
1 1 1   10    4   48 o   5.1694   1.0724   31.465   12.239   21.365   17.175   41.885   17.445   4.3870   1.5586   5.9517   1.4734 -1.564679 2.144755 
1 1 1   10    4   49 o   3.7859   1.0532   12.733   11.944   18.775   16.744   6.4747   17.042   4.1394   1.5293   3.4325   1.4486 0.7068777 2.106453 
1 1 1   10    5    0 o   18.084   0.4592  327.542   16.607  326.282   23.489  328.801   23.481   18.049   0.6507   18.119   0.6480 -0.6965065E-01 0.9183261 
1 1 1   10    5    1 o   24.174   0.4852  585.444   23.454  596.009   33.144  574.845   33.196   24.393   0.6794   23.955   0.6929 0.4378204 0.9703795 
1 1 1   10    5    2 o   56.979   0.7304  3258.92   83.232  3257.22  117.518  3260.62  117.898   56.965   1.0315   56.994   1.0343 -0.2914810E-01 1.460745 
1 1 1   10    5    3 o   13.224   0.4806  175.229   12.703  170.285   18.071  180.058   17.860   13.039   0.6930   13.408   0.6660 -0.3697586 0.9611170 
1 1 1   10    5    4 o   42.523   0.6124  1812.85   52.083  1835.49   73.686  1790.25   73.627   42.789   0.8610   42.257   0.8712 0.5318985 1.224877 
1 1 1   10    5    5 o   37.624   0.5776  1419.52   43.419  1494.44   61.509  1345.11   61.298   38.616   0.7964   36.632   0.8367 1.984093 1.155107 
1 1 1   10    5    6 o   35.837   0.5672  1287.16   40.650  1266.22   57.526  1308.05   57.451   35.545   0.8092   36.129   0.7951 -0.5837250 1.134444 
1 1 1   10    5    7 o   52.476   0.6985  2761.82   73.307  2756.15  103.655  2767.48  103.687   52.423   0.9887   52.530   0.9869 -0.1078949 1.396945 
1 1 1   10    5    8 o   12.380   0.4954  153.440   12.264  151.719   17.313  155.173   17.376   12.310   0.7032   12.449   0.6979 -0.1394777 0.9907247 
1 1 1   10    5    9 o   31.326   0.5417  983.711   33.878  1049.62   47.888  917.675   47.935   32.379   0.7395   30.273   0.7917 2.106009 1.083339 
1 1 1   10    5   10 o   67.651   0.8360  4588.71  113.101  4663.08  159.854  4514.15  160.043   68.201   1.1719   67.100   1.1926 1.100975 1.672019 
1 1 1   10    5   11 o   27.932   0.5232  781.042   29.221  793.833   41.231  768.133   41.420   28.162   0.7320   27.702   0.7476 0.4601631 1.046321 
1 1 1   10    5   12 o   11.957   0.6451  147.272   14.409  155.631   17.769  131.222   24.622   12.470   0.7125   11.445   1.0757 1.025512 1.290262 
1 1 1   10    5   13 o   78.946   1.1572  6260.03  172.162  6266.14  210.829  6247.79  298.266   79.056   1.3334   78.836   1.8917 0.2199326 2.314416 
1 1 1   10    5   14 o   80.351   1.3549  6491.21  217.738  6482.67  307.711  6499.78  308.146   80.298   1.9161   80.404   1.9162 -0.1058197 2.709850 
1 1 1   10    5   15 o   12.749   0.7551  163.035   19.177  145.074   26.923  181.530   27.320   12.034   1.1186   13.464   1.0146 -1.429492 1.510221 
1 1 1   10    5   16 o   54.835   1.0209  3011.48  111.959   0.0000   0.0000  3011.48  111.959  ?   ?    54.835   1.0209      ?      ? 
1 1 1   10    5   17 o   55.835   1.0334  3123.08  115.395   0.0000   0.0000  3123.08  115.395  ?   ?    55.835   1.0334      ?      ? 
1 1 1   10    5   18 o   63.583   1.1393  4066.80  144.534  3732.77  204.022  4403.34  204.784   60.947   1.6738   66.219   1.5463 -5.272083 2.278682 
1 1 1   10    5   19 o   75.769   1.0992  5686.42  158.018  5523.18  193.515  6013.08  273.743   74.207   1.3039   77.331   1.7699 -3.123871 2.198371 
1 1 1   10    5   20 o   35.163   0.7084  1237.38   46.882  1234.15   57.287  1243.92   81.581   35.106   0.8159   35.219   1.1582 -0.1135902 1.416723 
1 1 1   10    5   21 o   54.637   0.8909  3008.06   91.712  3032.78  112.500  2959.09  158.356   55.006   1.0226   54.268   1.4590 0.7380409 1.781703 
1 1 1   10    5   22 f   22.595   0.5393  511.305   24.360  510.782   35.026  511.794   33.901   22.583   0.7755   22.607   0.7498 -0.2347565E-01 1.078699 
1 1 1   10    5   23 o   55.762   0.7330  3118.73   81.738  3178.18  115.709  3059.51  115.481   56.294   1.0277   55.230   1.0455 1.063744 1.466019 
1 1 1   10    5   24 o   15.338   0.5946  236.998   18.148  213.905   26.016  258.889   25.330   14.604   0.8907   16.071   0.7880 -1.467542 1.189271 
1 1 1   10    5   25 o   34.837   0.5811  1217.30   40.479  1252.14   57.258  1182.49   57.234   35.337   0.8102   34.338   0.8334 0.9995384 1.162292 
1 1 1   10    5   26 o   54.126   0.7196  2944.79   77.894  2980.77  110.062  2908.69  110.255   54.459   1.0105   53.793   1.0248 0.6663742 1.439221 
1 1 1   10    5   27 o   14.247   0.5968  203.892   16.999  207.102   23.854  200.579   24.230   14.362   0.8304   14.132   0.8573 0.2298164 1.193524 
1 1 1   10    5   28 f   20.814   0.5416  434.910   22.542  437.066   31.768  432.724   31.993   20.866   0.7612   20.761   0.7705 0.1048698 1.083116 
1 1 1   10    5   29 o   18.050   0.5577  327.053   20.094  300.792   28.095  354.556   28.752   17.306   0.8117   18.794   0.7649 -1.487640 1.115350 
1 1 1   10    5   30 o   19.083   0.5441  365.686   20.752  346.449   29.050  385.734   29.655   18.569   0.7822   19.597   0.7566 -1.027536 1.088282 
1 1 1   10    5   31 o   26.962   0.5454  730.910   29.379  690.080   41.464  772.072   41.632   26.202   0.7912   27.722   0.7509 -1.519974 1.090805 
1 1 1   10    5   32 o   25.642   0.5434  660.837   27.864  650.899   39.223  670.961   39.590   25.447   0.7707   25.837   0.7662 -0.3899784 1.086727 
1 1 1   10    5   33 o   22.743   0.5374  520.229   24.433  499.866   34.332  541.129   34.781   22.291   0.7701   23.196   0.7497 -0.9054260 1.074765 
1 1 1   10    5   34 o   17.418   0.5592  305.877   19.402  340.379   27.643  272.374   27.240   18.393   0.7515   16.443   0.8283 1.950451 1.118400 
1 1 1   10    5   35 o   15.263   0.5820  234.911   17.753  241.305   24.882  228.281   25.338   15.478   0.8038   15.049   0.8418 0.4287262 1.163954 
1 1 1   10    5   36 o   8.0783   1.1936   66.359   19.284   66.359   19.284   0.0000   0.0000   8.0783   1.1936  ?   ?       ?      ? 
1 1 1   10    5   37 f   14.056   0.7686  201.194   20.062  202.118   24.277  199.202   35.627   14.148   0.8579   13.964   1.2756 0.1836891 1.537293 
1 1 1   10    5   38 o   11.331   1.0020  132.124   22.706  131.426   31.867  132.844   32.360   11.302   1.4098   11.360   1.4243 -0.5751896E-01 2.004032 
1 1 1   10    5   39 f   8.5433   1.2347   79.816   20.982   41.937   29.282  119.790   30.080   6.3082   2.0374   10.778   1.3954 -4.470255 2.469434 
1 1 1   10    5   40 o   14.295   0.8812  211.007   25.057  222.314   34.348  198.144   36.635   14.731   1.1658   13.860   1.3216 0.8709526 1.762341 
1 1 1   10    5   41 o   20.591   0.6860  432.395   26.773  431.655   32.987  433.823   45.830   20.632   0.7994   20.550   1.1151 0.8205223E-01 1.372014 
1 1 1   10    5   42 f   19.095   0.6791  367.078   24.661  354.105   30.259  392.735   42.555   18.663   0.8107   19.526   1.0897 -0.8631763 1.358170 
1 1 1   10    5   43 o   2.9770   0.9800 -14.6357   13.861  -8.0814   16.999 -27.6395   23.944   2.9429   1.3347   3.0112   1.4354 -0.6833935E-01 1.960043 
1 1 1   10    5   44 o   6.5826   1.0311   48.233   13.219   52.413   18.244   43.612   19.182   6.9229   1.3662   6.2424   1.5448 0.6804638 2.062212 
1 1 1   10    5   45 o   8.1560   0.8192   70.003   13.358   67.729   18.692   72.377   19.097   8.0182   1.1656   8.2938   1.1513 -0.2756824 1.638329 
1 1 1   10    5   46 o   7.2792   0.9484   58.866   13.402   49.512   19.086   67.964   18.823   6.5817   1.4852   7.9767   1.1798 -1.394995 1.896804 
1 1 1   10    5   47 o   2.9602   0.8865 -10.2057   11.036 -36.2873   15.787   14.720   15.433   2.0132   1.0013   3.9071   1.4633 -1.893922 1.773095 
1 1 1   10    5   48 o   8.6084   0.8496   82.780   13.639  111.344   19.745   56.712   18.862   10.229   0.9652   6.9880   1.3984 3.240783 1.699145 
1 1 1   10    5   49 o   3.4355   0.9987   8.1446   11.131   11.651   15.366   4.2731   16.146   3.6165   1.4316   3.2546   1.3930 0.3619037 1.997438 
1 1 1   10    6    0 o   13.899   0.4634  194.018   12.827  173.969   18.161  213.969   18.118   13.179   0.6890   14.618   0.6197 -1.439056 0.9267093 
1 1 1   10    6    1 o   24.754   0.4872  613.786   24.119  617.923   34.089  609.638   34.131   24.838   0.6862   24.671   0.6917 0.1674042 0.9743596 
1 1 1   10    6    2 o   8.8660   0.5221   78.870   9.2435   74.792   13.188   82.809   12.959   8.6398   0.7632   9.0922   0.7127 -0.4524021 1.044229 
1 1 1   10    6    3 o   47.623   0.6522  2274.88   62.097  2201.35   87.711  2348.76   87.927   46.850   0.9361   48.397   0.9084 -1.547340 1.304396 
1 1 1   10    6    4 o   38.556   0.5835  1490.15   44.990  1460.53   63.575  1519.86   63.676   38.172   0.8327   38.941   0.8176 -0.7692032 1.167017 
1 1 1   10    6    5 o   7.5251   0.5682   56.699   8.5473   54.830   11.891   58.696   12.294   7.3969   0.8038   7.6532   0.8032 -0.2563162 1.136325 
1 1 1   10    6    6 o   22.303   0.4897  498.148   21.843  505.842   30.915  490.477   30.868   22.475   0.6878   22.131   0.6974 0.3444118 0.9794665 
1 1 1   10    6    7 o   21.078   0.4883  444.878   20.582  434.657   29.092  455.119   29.121   20.836   0.6981   21.321   0.6829 -0.4853458 0.9766135 
1 1 1   10    6    8 o   65.298   0.8136  4275.80  106.253  4267.69  150.169  4283.92  150.359   65.236   1.1510   65.360   1.1502 -0.1240616 1.627207 
1 1 1   10    6    9 o   36.457   0.5745  1331.15   41.867  1375.69   59.186  1286.54   59.233   37.068   0.7983   35.846   0.8262 1.222687 1.148901 
1 1 1   10    6   10 o   7.5215   0.6324   57.505   9.2718   42.506   13.044   72.821   13.181   6.5140   1.0013   8.5291   0.7727 -2.015100 1.264759 
1 1 1   10    6   11 o   40.793   0.6060  1666.14   49.440  1676.71   69.858  1655.54   69.981   40.923   0.8535   40.663   0.8605 0.2595177 1.211999 
1 1 1   10    6   12 o   24.612   0.6218  604.964   28.859  601.995   35.305  610.941   50.097   24.526   0.7197   24.698   1.0142 -0.1721077 1.243623 
1 1 1   10    6   13 o   63.082   0.9846  4025.06  116.576  4092.56  142.776  3890.05  201.916   63.915   1.1169   62.250   1.6218 1.664501 1.969214 
1 1 1   10    6   14 o   51.303   0.9793  2640.91  100.390  2766.41  141.920  2515.23  142.026   52.527   1.3509   50.079   1.4180 2.448029 1.958512 
1 1 1   10    6   15 o   34.965   0.8025  1225.16   56.096  1266.14   79.277  1184.06   79.386   35.552   1.1150   34.378   1.1546 1.173870 1.605066 
1 1 1   10    6   16 o   57.486   1.0536  3310.40  121.139   0.0000   0.0000  3310.40  121.139  ?   ?    57.486   1.0536      ?      ? 
1 1 1   10    6   17 o   25.883   0.7374  670.568   38.174   0.0000   0.0000  670.568   38.174  ?   ?    25.883   0.7374      ?      ? 
1 1 1   10    6   18 o   21.196   0.7525  449.215   31.706  384.575   43.729  520.862   46.038   19.590   1.1161   22.802   1.0095 -3.212830 1.504938 
1 1 1   10    6   19 o   16.854   0.6441  265.708   20.283  235.932   24.119  337.630   37.486   15.351   0.7856   18.356   1.0210 -3.005427 1.288287 
1 1 1   10    6   20 o   21.240   0.6761  461.015   26.136  474.540   31.323  430.016   47.422   21.772   0.7194   20.707   1.1451 1.064344 1.352263 
1 1 1   10    6   21 o   16.623   0.7111  274.465   22.228  269.739   27.043  284.308   39.028   16.411   0.8239   16.835   1.1592 -0.4241428 1.422155 
1 1 1   10    6   22 o   33.191   0.5721  1103.22   37.958  1148.31   54.124  1059.58   53.249   33.859   0.7993   32.523   0.8186 1.335808 1.144104 
1 1 1   10    6   23 o   19.159   0.5427  367.565   20.779  371.716   30.009  363.742   28.800   19.262   0.7790   19.055   0.7557 0.2066708 1.085303 
1 1 1   10    6   24 o   17.958   0.5645  323.166   20.257  304.634   28.348  342.504   28.958   17.431   0.8131   18.485   0.7833 -1.053467 1.129042 
1 1 1   10    6   25 o   41.539   0.6231  1731.47   51.761  1751.16   73.050  1711.61   73.353   41.777   0.8743   41.300   0.8880 0.4766655 1.246198 
1 1 1   10    6   26 o   21.183   0.5425  450.085   22.976  434.660   32.329  465.827   32.660   20.816   0.7766   21.550   0.7578 -0.7349892 1.085006 
1 1 1   10    6   27 o   19.528   0.5446  382.721   21.271  381.988   29.955  383.466   30.209   19.510   0.7677   19.547   0.7727 -0.3723717E-01 1.089251 
1 1 1   10    6   28 o   23.539   0.5387  556.257   25.349  534.397   35.685  578.524   36.015   23.071   0.7734   24.007   0.7501 -0.9364662 1.077389 
1 1 1   10    6   29 o   23.939   0.5415  575.838   25.890  540.991   36.597  610.745   36.630   23.211   0.7884   24.668   0.7425 -1.456821 1.082953 
1 1 1   10    6   30 o   16.329   0.5684  268.128   18.557  271.481   25.975  264.633   26.520   16.435   0.7902   16.223   0.8173 0.2114811 1.136887 
1 1 1   10    6   31 o   17.502   0.5590  308.102   19.549  319.379   27.429  296.460   27.869   17.830   0.7692   17.174   0.8114 0.6560993 1.117995 
1 1 1   10    6   32 o   29.601   0.5549  881.470   32.844  894.158   46.272  868.587   46.628   29.817   0.7759   29.384   0.7934 0.4332542 1.109768 
1 1 1   10    6   33 o   3.8756   0.9993   7.2446   11.581  -9.9912   16.379   24.476   16.378   2.8581   1.3016   4.8930   1.5166 -2.034939 1.998587 
1 1 1   10    6   34 f   25.839   0.5444  672.039   28.122  645.756   39.606  698.763   39.938   25.327   0.7819   26.351   0.7578 -1.024296 1.088866 
1 1 1   10    6   35 o   14.521   0.7482  213.902   20.185  214.498   24.422  212.618   35.858   14.588   0.8371   14.455   1.2403 0.1324301 1.496359 
1 1 1   10    6   36 o   14.018   0.7554  200.883   19.977  204.447   24.615  194.007   34.194   14.234   0.8646   13.801   1.2388 0.4332066 1.510716 
1 1 1   10    6   37 o   13.813   0.7691  191.266   20.001  186.422   24.331  201.362   35.126   13.581   0.8957   14.045   1.2505 -0.4636765 1.538192 
1 1 1   10    6   38 o   8.4603   1.2751   77.750   20.923   83.875   29.449   71.507   29.733   8.8254   1.7303   8.0952   1.8735 0.7302361 2.550269 
1 1 1   10    6   39 o   20.028   0.8033  410.173   32.127  425.970   44.821  393.480   46.074   20.439   1.0965   19.616   1.1744 0.8227539 1.606662 
1 1 1   10    6   40 o   13.197   0.9107  179.555   23.976  196.183   34.221  163.522   33.602   13.812   1.2388   12.582   1.3353 1.230094 1.821489 
1 1 1   10    6   41 o   5.7341   1.2325   27.708   15.260   13.869   18.263   59.723   27.778   4.1666   1.5848   7.3016   1.8881 -3.135064 2.465059 
1 1 1   10    6   42 f   15.113   0.7127  220.351   20.701  186.807   25.344  287.602   35.884   13.515   0.9376   16.712   1.0736 -3.196568 1.425424 
1 1 1   10    6   43 o   4.8815   1.1834   16.492   14.551   1.6593   17.892   45.464   25.005   3.4391   1.4690   6.3240   1.8558 -2.884920 2.366851 
1 1 1   10    6   44 o   12.159   0.6680  153.352   16.097  175.064   22.653  131.203   22.879   13.062   0.8671   11.255   1.0164 1.807371 1.336035 
1 1 1   10    6   45 o   4.9216   1.0685   26.079   12.355   12.773   17.672   38.799   17.279   3.9771   1.5468   5.8661   1.4744 -1.888961 2.136959 
1 1 1   10    6   46 o   11.460   0.6616  137.219   15.131  125.697   21.098  149.422   21.713   10.950   0.9634   11.970   0.9069 -1.020126 1.323105 
1 1 1   10    6   47 o   5.6074   1.0636   36.956   12.485   26.981   17.645   46.956   17.667   4.8344   1.5829   6.3804   1.4209 -1.545985 2.127113 
1 1 1   10    6   48 o   4.8291   1.0827   27.792   11.795   24.725   16.839   30.747   16.527   4.5963   1.5476   5.0619   1.5146 -0.4655290 2.165464 
1 1 1   10    6   49 o   6.7823   0.9595   54.591   12.728   37.705   17.878   71.948   18.125   5.4987   1.5558   8.0659   1.1236 -2.567151 1.919060 
1 1 1   10    7    0 o   16.016   0.4568  256.887   14.632  257.212   20.638  256.557   20.750   16.027   0.6439   16.006   0.6482 0.2056694E-01 0.9136129 
1 1 1   10    7    1 o   49.890   0.6664  2496.58   66.496  2494.38   93.898  2498.80   94.181   49.869   0.9415   49.912   0.9435 -0.4380417E-01 1.332841 
1 1 1   10    7    2 o   44.464   0.6223  1982.23   55.338  1981.94   78.204  1982.52   78.315   44.461   0.8795   44.467   0.8806 -0.6378174E-02 1.244555 
1 1 1   10    7    3 o   41.491   0.6020  1725.87   49.937  1677.14   70.560  1774.77   70.685   40.902   0.8625   42.079   0.8399 -1.176441 1.203914 
1 1 1   10    7    4 o   30.360   0.5280  923.334   32.060  913.345   45.247  933.405   45.434   30.195   0.7492   30.526   0.7442 -0.3301544 1.056023 
1 1 1   10    7    5 o   31.602   0.5365  1000.36   33.904  1020.23   47.975  980.530   47.921   31.916   0.7516   31.288   0.7658 0.6280556 1.072989 
1 1 1   10    7    6 o   27.847   0.5157  776.646   28.712  801.900   40.598  751.376   40.611   28.300   0.7173   27.393   0.7413 0.9071732 1.031473 
1 1 1   10    7    7 o   50.887   0.6847  2595.25   69.655  2510.28   98.534  2680.14   98.481   50.052   0.9843   51.721   0.9520 -1.669044 1.369400 
1 1 1   10    7    8 o   7.8949   0.5662   62.406   8.9385   61.023   12.619   63.799   12.662   7.8070   0.8082   7.9828   0.7931 -0.1758270 1.132360 
1 1 1   10    7    9 o   50.484   0.6826  2552.97   68.918  2505.00   97.370  2601.13   97.560   50.008   0.9735   50.960   0.9572 -0.9519539 1.365294 
1 1 1   10    7   10 o   32.649   0.5492  1067.11   35.861  1084.88   50.706  1049.32   50.723   32.921   0.7701   32.377   0.7833 0.5446243 1.098484 
1 1 1   10    7   11 o   22.468   0.5008  505.169   22.493  486.103   31.649  524.630   31.975   22.039   0.7180   22.896   0.6983 -0.8572197 1.001552 
1 1 1   10    7   12 o   51.235   0.8445  2629.33   81.572  2626.97   99.874  2634.07  141.376   51.218   0.9750   51.252   1.3792 -0.3356171E-01 1.689041 
1 1 1   10    7   13 o   25.436   0.6344  651.368   30.317  658.417   37.103  637.205   52.591   25.650   0.7233   25.223   1.0425 0.4269924 1.268839 
1 1 1   10    7   14 o   80.269   1.3538  6476.44  217.332  6538.15  307.152  6414.56  307.556   80.655   1.9041   79.884   1.9250 0.7703705 2.707649 
1 1 1   10    7   15 o   18.972   0.9991  360.458   37.910   0.0000   0.0000  360.458   37.910  ?   ?    18.972   0.9991      ?      ? 
1 1 1   10    7   16 o   51.586   0.9820  2665.40  101.316   0.0000   0.0000  2665.40  101.316  ?   ?    51.586   0.9820      ?      ? 
1 1 1   10    7   17 o   68.429   1.1925  4694.22  163.205   0.0000   0.0000  4694.22  163.205  ?   ?    68.429   1.1925      ?      ? 
1 1 1   10    7   18 o   42.929   1.2639  1848.08  108.513   0.0000   0.0000  1848.08  108.513  ?   ?    42.929   1.2639      ?      ? 
1 1 1   10    7   19 o   8.9072   0.9849   82.008   14.486   82.935   16.658   79.132   29.341   9.0989   0.9154   8.7155   1.7441 0.3834028 1.969742 
1 1 1   10    7   20 o   16.720   0.6893  276.396   21.060  271.102   25.001  289.333   39.081   16.455   0.7597   16.985   1.1505 -0.5302410 1.378656 
1 1 1   10    7   21 o   39.975   0.7526  1613.21   56.650  1634.74   69.533  1570.70   97.697   40.394   0.8607   39.556   1.2349 0.8379364 1.505247 
1 1 1   10    7   22 o   25.492   0.5426  650.500   27.655  670.884   39.643  631.176   38.597   25.881   0.7659   25.104   0.7688 0.7777557 1.085143 
1 1 1   10    7   23 o   30.731   0.5587  946.523   34.329  979.346   48.725  914.172   48.374   31.261   0.7793   30.201   0.8009 1.059904 1.117474 
1 1 1   10    7   24 o   21.657   0.5435  470.287   23.519  446.212   33.158  494.662   33.365   21.097   0.7858   22.216   0.7509 -1.118284 1.086944 
1 1 1   10    7   25 o   11.781   0.6593  139.216   15.528  133.926   21.577  144.898   22.363   11.549   0.9341   12.013   0.9308 -0.4639139 1.318693 
1 1 1   10    7   26 o   16.887   0.5643  286.234   19.054  280.339   26.989  292.092   26.904   16.713   0.8074   17.061   0.7885 -0.3481731 1.128555 
1 1 1   10    7   27 o   4.0021   1.0269   10.786   11.501  -1.6385   16.393   22.829   16.139   3.2278   1.3929   4.7763   1.5094 -1.548495 2.053893 
1 1 1   10    7   28 o   48.913   0.6778  2407.23   66.298  2439.23   93.724  2375.18   93.795   49.241   0.9517   48.586   0.9653 0.6549301 1.355525 
1 1 1   10    7   29 o   4.2859   1.0408   12.970   12.162  -3.4071   17.055   29.916   17.348   3.2108   1.4027   5.3609   1.5379 -2.150173 2.081554 
1 1 1   10    7   30 o   29.604   0.5544  880.792   32.818  860.087   46.147  901.979   46.680   29.251   0.7888   29.956   0.7791 -0.7057762 1.108729 
1 1 1   10    7   31 o   8.8223   0.7895   79.772   13.569   58.899   19.095  101.061   19.285   7.6279   1.2517   10.017   0.9626 -2.388731 1.579029 
1 1 1   10    7   32 o   23.322   0.5393  547.642   25.106  505.867   35.406  589.888   35.605   22.421   0.7896   24.222   0.7350 -1.800589 1.078690 
1 1 1   10    7   33 o   15.342   0.5766  237.183   17.662  219.773   24.858  254.932   25.098   14.770   0.8415   15.914   0.7885 -1.144784 1.153231 
1 1 1   10    7   34 o   16.042   0.5794  259.379   18.574  246.417   26.220  272.433   26.314   15.637   0.8384   16.447   0.8000 -0.8104515 1.158815 
1 1 1   10    7   35 o   7.3843   1.1420   62.622   15.730   72.190   19.013   41.864   28.004   8.4348   1.1270   6.3337   1.9865 2.101084 2.283926 
1 1 1   10    7   36 o   12.009   0.8061  142.579   18.195  135.386   21.979  158.243   32.433   11.570   0.9498   12.447   1.3028 -0.8770933 1.612298 
1 1 1   10    7   37 o   4.2471   1.1800   10.341   14.243   6.1404   17.835   17.738   23.666   3.7323   1.5196   4.7619   1.8057 -1.029573 2.360041 
1 1 1   10    7   38 o   8.9189   1.1493   84.969   19.852   99.704   27.845   69.737   28.312   9.8338   1.4158   8.0041   1.8109 1.829625 2.298634 
1 1 1   10    7   39 o   9.1703   1.1601   89.068   20.725  102.611   30.005   76.710   28.661   9.9402   1.5093   8.4005   1.7622 1.539627 2.320160 
1 1 1   10    7   40 o   5.2251   1.2069   28.733   15.054   36.905   18.768   13.990   25.208   5.8363   1.5725   4.6140   1.8313 1.222344 2.413767 
1 1 1   10    7   41 o   12.814   0.8008  171.646   19.344  177.112   23.933  161.348   32.851   13.180   0.9079   12.448   1.3195 0.7321844 1.601685 
1 1 1   10    7   42 o   16.905   0.6984  287.716   22.469  275.834   27.558  311.281   38.808   16.455   0.8374   17.355   1.1181 -0.9007416 1.396874 
1 1 1   10    7   43 o   5.2891   1.2342   30.736   15.291   35.937   19.039   21.283   25.667   5.6779   1.6052   4.9002   1.8751 0.7777824 2.468324 
1 1 1   10    7   44 o   10.422   0.7175  112.615   14.955  111.459   21.063  113.790   21.237   10.367   1.0158   10.476   1.0136 -0.1086979 1.435009 
1 1 1   10    7   45 o   6.4146   1.0396   46.422   13.053   45.502   18.547   47.326   18.373   6.3428   1.4877   6.4865   1.4524 -0.1437349 2.079132 
1 1 1   10    7   46 o   10.147   0.7077  108.680   14.352  105.801   20.452  111.473   20.145   10.003   1.0223   10.291   0.9788 -0.2878933 1.415305 
1 1 1   10    7   47 o   9.7414   0.7454  102.266   14.265  122.744   20.150   81.691   20.198   10.796   0.9332   8.6871   1.1625 2.108674 1.490749 
1 1 1   10    7   48 o   5.3390   1.0857   34.659   12.240   32.039   17.280   37.298   17.341   5.1333   1.5517   5.5447   1.5189 -0.4113607 2.171342 
1 1 1   10    7   49 o   8.2611   0.7984   75.870   13.189   77.822   18.838   73.993   18.473   8.3679   1.1256   8.1543   1.1327 0.2135983 1.596872 
1 1 1   10    8    0 o   14.897   0.4594  222.194   13.688  220.066   19.234  224.377   19.483   14.825   0.6487   14.969   0.6508 -0.1444359 0.9188930 
1 1 1   10    8    1 o   37.878   0.5706  1437.83   43.219  1465.72   61.022  1409.76   61.220   38.247   0.7977   37.508   0.8161 0.7388268 1.141219 
1 1 1   10    8    2 o   3.4283   0.7726   10.880   6.2937   5.1765   8.8516   16.711   8.9506   2.8414   1.0976   4.0153   1.0876 -1.173880 1.545213 
1 1 1   10    8    3 o   45.132   0.6286  2041.23   56.740  2038.80   80.253  2043.66   80.232   45.105   0.8896   45.159   0.8883 -0.5387115E-01 1.257189 
1 1 1   10    8    4 o   26.011   0.5043  677.445   26.229  694.835   37.183  660.222   37.004   26.344   0.7057   25.679   0.7205 0.6652069 1.008561 
1 1 1   10    8    5 o   48.326   0.6607  2340.08   63.843  2391.72   90.371  2288.64   90.205   48.859   0.9248   47.793   0.9437 1.066250 1.321300 
1 1 1   10    8    6 o   46.696   0.6488  2185.01   60.556  2103.97   85.701  2265.82   85.578   45.830   0.9350   47.563   0.8996 -1.733128 1.297520 
1 1 1   10    8    7 o   17.252   0.4857  298.776   16.706  321.422   23.407  275.266   23.850   17.921   0.6530   16.583   0.7191 1.337959 0.9713675 
1 1 1   10    8    8 o   27.146   0.5167  738.040   28.036  765.566   39.524  710.163   39.775   27.657   0.7145   26.636   0.7466 1.020624 1.033463 
1 1 1   10    8    9 f   29.393   0.5287  864.841   31.070  842.449   43.898  887.317   43.982   29.011   0.7566   29.774   0.7386 -0.7631912 1.057311 
1 1 1   10    8   10 f   65.967   0.8193  4360.68  108.091  4309.60  152.746  4411.92  152.982   65.580   1.1646   66.355   1.1527 -0.7753220 1.638624 
1 1 1   10    8   11 o   44.601   0.6356  1991.64   56.692  1967.07   80.059  2016.35   80.292   44.325   0.9031   44.877   0.8946 -0.5522346 1.271145 
1 1 1   10    8   12 o   27.456   0.6483  762.825   33.329  778.313   40.764  731.595   57.885   27.887   0.7309   27.025   1.0709 0.8620968 1.296566 
1 1 1   10    8   13 o   8.6552   0.7388   73.716   12.273   70.582   15.190   79.610   20.831   8.3965   0.9045   8.9139   1.1684 -0.5174179 1.477647 
1 1 1   10    8   14 o   54.110   0.8752  2931.01   89.322  2924.30  109.372  2944.45  154.777   54.037   1.0120   54.183   1.4283 -0.1460571 1.750477 
1 1 1   10    8   15 o   50.252   0.9668  2529.08   97.163   0.0000   0.0000  2529.08   97.163  ?   ?    50.252   0.9668      ?      ? 
1 1 1   10    8   16 o   61.659   1.1057  3809.93  136.356   0.0000   0.0000  3809.93  136.356  ?   ?    61.659   1.1057      ?      ? 
1 1 1   10    8   17 f   68.702   1.1986  4731.60  164.694   0.0000   0.0000  4731.60  164.694  ?   ?    68.702   1.1986      ?      ? 
1 1 1   10    8   18 o   23.109   0.7545  534.628   34.870   0.0000   0.0000  534.628   34.870  ?   ?    23.109   0.7545      ?      ? 
1 1 1   10    8   19 o   49.336   0.8226  2424.25   76.694  2390.20   93.840  2492.75  133.095   48.841   0.9607   49.831   1.3355 -0.9901848 1.645104 
1 1 1   10    8   20 o   50.724   0.8312  2545.63   79.863  2473.28   97.637  2691.92  138.825   49.675   0.9828   51.773   1.3407 -2.098282 1.662305 
1 1 1   10    8   21 o   70.788   1.0536  5005.11  141.214  4934.12  173.130  5146.22  244.085   70.106   1.2348   71.470   1.7076 -1.363625 2.107275 
1 1 1   10    8   22 o   36.594   0.5882  1341.88   43.049  1350.93   61.010  1332.90   60.751   36.717   0.8308   36.471   0.8329 0.2460442 1.176405 
1 1 1   10    8   23 o   8.5438   0.7751   74.523   13.027   63.768   19.276   83.564   17.675   7.9629   1.2104   9.1248   0.9685 -1.161839 1.550175 
1 1 1   10    8   24 o   19.078   0.5484  365.312   20.891  387.458   29.494  343.011   29.596   19.660   0.7501   18.495   0.8001 1.165058 1.096715 
1 1 1   10    8   25 o   25.809   0.5441  668.852   28.037  713.830   39.669  623.958   39.632   26.680   0.7434   24.939   0.7946 1.741007 1.088125 
1 1 1   10    8   26 o   17.024   0.5613  290.998   19.102  295.745   26.753  286.060   27.283   17.167   0.7792   16.881   0.8081 0.2857151 1.122591 
1 1 1   10    8   27 o   28.496   0.5468  815.247   31.163  814.818   44.113  815.675   44.029   28.488   0.7742   28.503   0.7723 -0.1525688E-01 1.093604 
1 1 1   10    8   28 f   36.736   0.5894  1355.59   43.298  1334.75   60.964  1376.80   61.506   36.450   0.8363   37.021   0.8307 -0.5708008 1.178706 
1 1 1   10    8   29 o   55.033   0.7286  3053.95   80.179  2975.69  113.306  3132.43  113.475   54.321   1.0429   55.745   1.0178 -1.423370 1.457269 
1 1 1   10    8   30 o   12.890   0.6132  167.186   15.805  168.413   22.253  165.937   22.453   12.938   0.8600   12.841   0.8742 0.9676552E-01 1.226311 
1 1 1   10    8   31 o   15.253   0.5778  233.889   17.617  222.385   24.644  245.913   25.194   14.869   0.8287   15.638   0.8055 -0.7692928 1.155698 
1 1 1   10    8   32 o   5.3056   1.0268   29.066   12.211   12.036   17.524   45.141   17.026   4.0674   1.5511   6.5438   1.3458 -2.476375 2.053566 
1 1 1   10    8   33 o   8.2676   0.8824   71.902   13.608   47.197   18.922   98.370   19.585   6.6694   1.4591   9.8657   0.9926 -3.196259 1.764723 
1 1 1   10    8   34 o   3.6701   1.0408   6.6954   11.691   3.6893   16.529   9.7050   16.539   3.4952   1.4472   3.8450   1.4961 -0.3497641 2.081536 
1 1 1   10    8   35 o   15.825   0.7078  246.770   21.098  234.570   25.543  272.966   37.430   15.253   0.8373   16.397   1.1414 -1.143953 1.415545 
1 1 1   10    8   36 o   7.3280   1.1398   63.926   15.776   76.943   19.063   35.628   28.106   8.7037   1.0951   5.9524   1.9994 2.751303 2.279686 
1 1 1   10    8   37 f   20.121   0.7833  411.852   31.492  388.884   44.284  435.349   44.792   19.546   1.1328   20.697   1.0821 -1.150692 1.566597 
1 1 1   10    8   38 o   15.455   0.8582  244.606   26.501  251.516   37.043  237.361   37.928   15.688   1.1806   15.222   1.2459 0.4663858 1.716380 
1 1 1   10    8   39 o   11.913   0.9823  147.169   23.245  127.301   32.712  167.435   33.037   11.073   1.4771   12.753   1.2952 -1.680511 1.964560 
1 1 1   10    8   40 o   11.871   0.8875  153.472   19.062  167.509   23.248  124.673   33.299   12.834   0.9057   10.907   1.5265 1.927656 1.774973 
1 1 1   10    8   41 o   11.185   0.9872  128.096   22.083  128.096   22.083   0.0000   0.0000   11.185   0.9872  ?   ?       ?      ? 
1 1 1   10    8   42 o   7.3604   1.1579   58.171   16.126   52.123   20.141   68.971   26.914   6.8846   1.5048   7.8361   1.7603 -0.9514942 2.315809 
1 1 1   10    8   43 o   4.1922   1.1340   3.3456   14.325 -13.4319   17.848   33.721   24.016   2.8321   1.3146   5.5523   1.8481 -2.720184 2.267948 
1 1 1   10    8   44 o   11.112   0.6922  128.360   15.298  142.959   21.581  113.617   21.687   11.773   0.9165   10.451   1.0375 1.322150 1.384393 
1 1 1   10    8   45 o   4.0854   1.0574   13.066   12.227  -0.0448   16.954   27.275   17.650   3.2302   1.4052   4.9406   1.5803 -1.710330 2.114702 
1 1 1   10    8   46 o   3.3938   1.0139   4.5935   11.827   5.4763   16.349   3.6244   17.130   3.4109   1.4280   3.3766   1.4397 0.3435278E-01 2.027813 
1 1 1   10    8   47 o   13.745   0.6081  197.903   16.678  214.499   23.746  181.745   23.431   14.336   0.8282   13.153   0.8907 1.182876 1.216212 
1 1 1   10    8   48 o   2.7085   0.8798  -7.9797   11.000  -2.4423   15.575 -13.4906   15.537   2.9122   1.3027   2.5047   1.1828 0.4075942 1.759613 
1 1 1   10    8   49 o   6.7201   0.9691   53.561   12.806   42.413   17.726   65.731   18.521   5.8296   1.5087   7.6107   1.2168 -1.781054 1.938250 
1 1 1   10    9    0 o   37.211   0.5603  1386.70   41.696  1359.42   58.719  1414.44   59.218   36.842   0.7969   37.581   0.7879 -0.7388229 1.120630 
1 1 1   10    9    1 o   25.144   0.4908  632.933   24.683  632.916   34.890  632.950   34.924   25.144   0.6938   25.144   0.6945 -0.6523132E-03 0.9816692 
1 1 1   10    9    2 o   22.754   0.4822  518.295   21.942  527.614   31.057  509.007   31.005   22.958   0.6764   22.549   0.6875 0.4088306 0.9644435 
1 1 1   10    9    3 o   31.820   0.5337  1013.69   33.963  1022.83   48.120  1004.62   47.943   31.963   0.7528   31.677   0.7567 0.2859230 1.067383 
1 1 1   10    9    4 o   29.511   0.5221  871.972   30.802  899.250   43.595  844.781   43.527   29.972   0.7273   29.049   0.7492 0.9228306 1.044123 
1 1 1   10    9    5 o   33.112   0.5461  1097.85   36.158  1124.45   51.063  1071.09   51.208   33.515   0.7618   32.709   0.7828 0.8058090 1.092276 
1 1 1   10    9    6 o   42.100   0.6117  1774.72   51.501  1768.63   72.854  1780.81   72.815   42.027   0.8667   42.172   0.8633 -0.1447487 1.223330 
1 1 1   10    9    7 o   43.808   0.6258  1922.00   54.819  1976.80   77.599  1867.41   77.452   44.432   0.8732   43.184   0.8968 1.248383 1.251691 
1 1 1   10    9    8 o   48.746   0.6673  2379.64   65.052  2411.02   92.026  2348.30   91.969   49.067   0.9378   48.424   0.9496 0.6433601 1.334600 
1 1 1   10    9    9 o   24.377   0.5057  595.377   24.611  636.218   34.819  554.602   34.792   25.214   0.6905   23.540   0.7390 1.673986 1.011355 
1 1 1   10    9   10 o   63.640   0.7980  4057.53  101.569  4047.83  143.541  4067.26  143.740   63.563   1.1291   63.716   1.1280 -0.1524544 1.596009 
1 1 1   10    9   11 o   35.884   0.6907  1275.44   46.916  1247.04   57.389  1332.67   81.463   35.296   0.8130   36.472   1.1168 -1.176006 1.381336 
1 1 1   10    9   12 o   94.483   1.3506  9003.70  240.078  9065.00  293.966  8880.93  416.019   95.050   1.5464   93.915   2.2149 1.135529 2.701283 
1 1 1   10    9   13 o   70.725   1.0556  5003.03  140.914  4973.00  172.535  5063.18  244.209   70.444   1.2246   71.006   1.7196 -0.5617676 2.111139 
1 1 1   10    9   14 o   43.769   0.7754  1923.57   63.917  1931.81   78.284  1907.09  110.704   43.924   0.8911   43.614   1.2691 0.3105545 1.550747 
1 1 1   10    9   15 o   24.665   0.7350  608.943   36.256   0.0000   0.0000  608.943   36.256  ?   ?    24.665   0.7350      ?      ? 
1 1 1   10    9   16 o   64.663   1.1445  4190.75  148.016   0.0000   0.0000  4190.75  148.016  ?   ?    64.663   1.1445      ?      ? 
1 1 1   10    9   17 o   22.159   0.7474  491.545   33.124   0.0000   0.0000  491.545   33.124  ?   ?    22.159   0.7474      ?      ? 
1 1 1   10    9   18 o   37.903   0.7350  1456.22   52.293  1392.05   90.299  1488.60   64.143   37.251   1.2120   38.554   0.8319 -1.302330 1.470037 
1 1 1   10    9   19 o   33.843   0.6904  1133.16   44.031  1105.15   53.587  1191.36   77.254   33.219   0.8066   34.467   1.1207 -1.247791 1.380756 
1 1 1   10    9   20 o   19.339   0.6501  362.900   23.770  340.396   28.808  410.905   42.075   18.436   0.7813   20.243   1.0392 -1.807505 1.300179 
1 1 1   10    9   21 o   8.5688   1.0251   75.199   16.364   75.446   20.386   74.752   27.440   8.6698   1.1757   8.4678   1.6795 0.2020082 2.050161 
1 1 1   10    9   22 o   36.920   0.5910  1366.47   43.636  1378.34   61.877  1354.74   61.545   37.079   0.8344   36.760   0.8371 0.3191071 1.181941 
1 1 1   10    9   23 o   35.080   0.5793  1233.95   40.641  1231.39   57.550  1236.49   57.399   35.043   0.8211   35.116   0.8173 -0.7292557E-01 1.158528 
1 1 1   10    9   24 o   37.776   0.5970  1431.97   45.097  1404.63   63.843  1459.19   63.710   37.415   0.8532   38.137   0.8353 -0.7223434 1.193985 
1 1 1   10    9   25 o   19.228   0.5426  370.943   20.861  360.226   29.422  381.777   29.582   18.948   0.7764   19.508   0.7582 -0.5600681 1.085206 
1 1 1   10    9   26 o   27.227   0.5421  744.029   29.517  725.315   41.599  763.004   41.888   26.881   0.7738   27.573   0.7596 -0.6914291 1.084283 
1 1 1   10    9   27 o   22.178   0.5389  493.708   23.893  475.026   33.580  512.864   34.003   21.752   0.7719   22.604   0.7522 -0.8519993 1.077756 
1 1 1   10    9   28 o   14.929   0.5835  224.027   17.414  228.751   24.460  219.170   24.798   15.090   0.8105   14.768   0.8396 0.3218422 1.166914 
1 1 1   10    9   29 o   16.968   0.5580  289.712   18.916  299.360   26.454  279.618   27.059   17.260   0.7664   16.676   0.8113 0.5837498 1.116038 
1 1 1   10    9   30 o   6.0554   1.0485   38.744   12.629   34.479   17.781   43.086   17.940   5.7209   1.5259   6.3899   1.4384 -0.6690426 2.097024 
1 1 1   10    9   31 o   16.642   0.5593  278.619   18.614  282.327   26.411  274.958   26.240   16.752   0.7883   16.531   0.7936 0.2207375 1.118590 
1 1 1   10    9   32 o   32.453   0.5675  1060.57   36.808  1010.38   51.938  1111.23   52.172   31.676   0.8198   33.229   0.7850 -1.552830 1.135071 
1 1 1   10    9   33 o   8.9848   0.8032   82.793   14.224   67.620   20.296   97.437   19.940   8.1541   1.2446   9.8156   1.0157 -1.661525 1.606417 
1 1 1   10    9   34 o   22.333   0.6533  487.730   27.632  456.918   33.547  552.741   48.730   21.300   0.7875   23.366   1.0428 -2.065498 1.306694 
1 1 1   10    9   35 o   10.038   1.0476  103.438   21.029  105.057   29.730  101.817   29.748   10.119   1.4691   9.9571   1.4938 0.1615400 2.095145 
1 1 1   10    9   36 o   7.8398   1.2819   65.266   19.855   86.118   29.745   48.508   26.665   8.9699   1.7206   6.7097   1.9006 2.260212 2.563749 
1 1 1   10    9   37 o   15.258   0.8644  238.786   26.116  198.698   36.537  280.664   37.344   13.918   1.3126   16.597   1.1250 -2.678783 1.728715 
1 1 1   10    9   38 o   13.382   0.8928  183.786   23.854  185.178   32.866  182.238   34.677   13.446   1.2221   13.318   1.3019 0.1283426 1.785603 
1 1 1   10    9   39 o   9.5004   1.1379   95.764   20.694   70.278   28.284  125.124   30.357   8.0042   1.8093   10.997   1.3803 -2.992441 2.275734 
1 1 1   10    9   40 o   9.6379   1.0531  106.568   17.351  118.694   20.977   80.303   30.873   10.782   0.9728   8.4942   1.8681 2.287421 2.106225 
1 1 1   10    9   41 o   9.3111   1.0891  103.588   17.196  119.678   20.842   69.281   30.434   10.813   0.9638   7.8094   1.9535 3.003283 2.178263 
1 1 1   10    9   42 o   7.0232   1.1675   55.838   15.612   57.845   19.335   52.080   26.462   7.2984   1.3751   6.7481   1.8870 0.5502295 2.334912 
1 1 1   10    9   43 o   4.7438   1.2254   17.271   14.618   8.4757   17.679   36.282   25.992   3.7611   1.5196   5.7264   1.9228 -1.965319 2.450762 
1 1 1   10    9   44 o   9.6987   0.7559   98.853   14.507  114.822   20.528   82.922   20.503   10.521   0.9756   8.8767   1.1549 1.644040 1.511796 
1 1 1   10    9   45 o   6.8412   0.9828   52.548   13.190   65.271   18.662   39.847   18.645   7.8141   1.1941   5.8682   1.5613 1.945894 1.965592 
1 1 1   10    9   46 o   14.929   0.6056  234.394   17.781  186.960   25.099  282.178   25.192   13.335   0.9411   16.522   0.7624 -3.186831 1.211147 
1 1 1   10    9   47 o   3.2880   0.9894   4.0365   11.423   2.1194   16.221   5.9226   16.090   3.1975   1.3827   3.3784   1.4157 -0.1809287 1.978859 
1 1 1   10    9   48 o   4.7878   1.0932   27.475   12.121   21.031   16.845   34.395   17.455   4.2924   1.5416   5.2832   1.5506 -0.9908051 2.186462 
1 1 1   10   10    0 o   47.516   0.6418  2261.42   60.985  2270.44   85.971  2252.28   86.524   47.612   0.9028   47.420   0.9123 0.1916313 1.283522 
1 1 1   10   10    1 f   18.566   0.4698  345.736   17.374  383.184   24.657  308.805   24.486   19.568   0.6300   17.565   0.6970 2.002968 0.9395556 
1 1 1   10   10    2 o   70.396   0.8524  4969.84  119.974  5122.92  169.707  4816.89  169.630   71.482   1.1871   69.309   1.2237 2.173569 1.704873 
1 1 1   10   10    3 o   57.260   0.7330  3285.18   83.942  3248.45  118.782  3321.83  118.643   56.940   1.0430   57.581   1.0302 -0.6409225 1.466058 
1 1 1   10   10    4 o   43.319   0.6162  1879.84   53.335  1974.31   75.556  1786.01   75.300   44.405   0.8508   42.232   0.8915 2.173157 1.232301 
1 1 1   10   10    5 o   56.885   0.7325  3241.98   83.332  3293.04  117.899  3191.00  117.800   57.333   1.0282   56.437   1.0436 0.8967552 1.465052 
1 1 1   10   10    6 o   57.546   0.7398  3317.56   85.146  3352.88  120.498  3282.33  120.331   57.853   1.0414   57.240   1.0511 0.6128273 1.479662 
1 1 1   10   10    7 o   60.127   0.7639  3621.83   91.857  3585.39  129.999  3658.16  129.811   59.824   1.0865   60.429   1.0741 -0.6052971 1.527792 
1 1 1   10   10    8 o   61.199   0.7743  3751.98   94.771  3805.28  134.141  3698.86  133.911   61.633   1.0882   60.764   1.1019 0.8692780 1.548678 
1 1 1   10   10    9 o   74.293   0.8969  5532.60  133.265  5586.83  188.494  5478.40  188.437   74.658   1.2624   73.928   1.2745 0.7296677 1.793848 
1 1 1   10   10   10 o   38.473   0.5886  1481.65   45.289  1475.27   64.021  1488.03   64.075   38.390   0.8338   38.556   0.8309 -0.1658020 1.177177 
1 1 1   10   10   11 o   13.548   0.6240  184.058   15.947  184.676   19.554  182.832   27.555   13.585   0.7197   13.512   1.0197 0.7294369E-01 1.248068 
1 1 1   10   10   12 o   32.560   0.6910  1081.70   41.983  1120.26   51.410  1004.51   72.742   33.456   0.7683   31.664   1.1487 1.792198 1.381932 
1 1 1   10   10   13 o   43.667   0.7572  1881.91   62.736  1823.45   76.782  1999.34  108.816   42.674   0.8996   44.660   1.2183 -1.986515 1.514429 
1 1 1   10   10   14 o   62.168   0.9613  3868.31  112.785  3850.27  138.113  3904.43  195.407   61.984   1.1141   62.353   1.5669 -0.3689384 1.922643 
1 1 1   10   10   15 o   11.099   0.8184  123.324   18.167   0.0000   0.0000  123.324   18.167  ?   ?    11.099   0.8184      ?      ? 
1 1 1   10   10   16 o   28.945   0.7583  838.672   43.896   0.0000   0.0000  838.672   43.896  ?   ?    28.945   0.7583      ?      ? 
1 1 1   10   10   17 o   42.123   0.8818  1777.25   74.288   0.0000   0.0000  1777.25   74.288  ?   ?    42.123   0.8818      ?      ? 
1 1 1   10   10   18 o   21.083   0.6424  448.129   25.735  436.120   43.570  454.564   31.893   20.858   1.0444   21.307   0.7484 -0.4490376 1.284897 
1 1 1   10   10   19 o   5.1137   1.2634   20.499   15.718   12.362   19.735   34.615   25.994   4.2835   1.6430   5.9439   1.9196 -1.660460 2.526716 
1 1 1   10   10   20 o   12.349   0.8133  160.963   17.691  171.195   20.985  135.825   32.892   13.073   0.8026   11.624   1.4148 1.449016 1.626593 
1 1 1   10   10   21 f   20.245   0.6769  412.647   25.700  415.614   31.371  406.591   44.814   20.367   0.7702   20.123   1.1135 0.2436028 1.353878 
1 1 1   10   10   22 o   27.182   0.6703  740.233   34.341  737.789   42.013  745.154   59.612   27.130   0.7743   27.233   1.0945 -0.1031399 1.340660 
1 1 1   10   10   23 o   22.589   0.5350  511.117   24.144  546.131   34.662  478.116   33.651   23.341   0.7425   21.837   0.7705 1.503780 1.070035 
1 1 1   10   10   24 o   6.3559   0.9245   40.972   11.800   67.434   17.671   19.674   15.853   8.1870   1.0792   4.5247   1.5013 3.662295 1.848918 
1 1 1   10   10   25 o   20.502   0.5391  422.079   22.084  404.348   31.346  439.555   31.120   20.072   0.7808   20.931   0.7434 -0.8591709 1.078107 
1 1 1   10   10   26 o   9.6910   0.7356   95.132   14.144   81.799   20.064  108.303   19.942   9.0070   1.1138   10.375   0.9611 -1.367876 1.471121 
1 1 1   10   10   27 o   43.000   0.6301  1858.67   54.186  1823.92   76.474  1893.70   76.787   42.595   0.8977   43.405   0.8845 -0.8104744 1.260269 
1 1 1   10   10   28 o   22.984   0.5396  530.723   24.795  526.051   35.393  535.227   34.748   22.883   0.7733   23.085   0.7526 -0.2015266 1.079119 
1 1 1   10   10   29 o   31.182   0.5629  977.864   35.089  948.102   49.817  1007.16   49.431   30.708   0.8112   31.656   0.7807 -0.9483433 1.125848 
1 1 1   10   10   30 o   9.3527   0.7448   88.248   13.928   91.670   19.894   84.958   19.505   9.5313   1.0436   9.1742   1.0630 0.3571053 1.489682 
1 1 1   10   10   31 o   16.036   0.7200  268.680   21.414  234.891   36.816  285.955   26.325   15.214   1.2099   16.858   0.7808 -1.644366 1.439982 
1 1 1   10   10   32 o   12.863   0.7495  164.970   18.172  174.852   31.901  160.224   22.109   13.119   1.2158   12.606   0.8769 0.5134258 1.499055 
1 1 1   10   10   33 o   13.601   0.7464  186.262   18.966  184.420   22.986  190.191   33.571   13.526   0.8497   13.677   1.2273 -0.1508713 1.492738 
1 1 1   10   10   34 o   3.5869   1.1242 -10.0314   16.564 -23.6853   23.679   3.0496   23.177   3.1511   1.4794   4.0227   1.6930 -0.8715944 2.248347 
1 1 1   10   10   35 o   23.660   0.7858  569.792   37.093  610.682   52.203  528.096   52.715   24.535   1.0639   22.786   1.1567 1.748888 1.571586 
1 1 1   10   10   36 o   11.084   0.8376  121.818   17.639  114.878   21.521  136.018   30.787   10.645   1.0109   11.524   1.3357 -0.8795443 1.675141 
1 1 1   10   10   37 o   13.959   0.7636  195.790   20.019  190.958   24.302  205.992   35.310   13.735   0.8846   14.183   1.2448 -0.4471607 1.527142 
1 1 1   10   10   38 o   23.315   0.6699  548.298   29.282  541.646   35.587  562.245   51.526   23.158   0.7684   23.473   1.0976 -0.3154278 1.339792 
1 1 1   10   10   39 o   22.158   0.7938  503.999   35.096  529.828   48.943  476.660   50.353   22.766   1.0749   21.551   1.1683 1.215008 1.587548 
1 1 1   10   10   40 o   20.900   0.6945  446.538   27.264  446.137   33.298  447.354   47.489   20.966   0.7941   20.833   1.1397 0.1330090 1.389093 
1 1 1   10   10   41 o   10.827   0.8649  116.658   17.795  106.091   21.606  138.943   31.378   10.148   1.0645   11.507   1.3635 -1.358188 1.729826 
1 1 1   10   10   42 o   14.785   0.7412  223.885   20.480  219.755   24.804  232.732   36.300   14.659   0.8460   14.911   1.2172 -0.2513914 1.482367 
1 1 1   10   10   43 o   3.5041   1.0578   0.3353   13.818   11.059   17.088 -19.9310   23.491   3.8618   1.5157   3.1464   1.4760 0.7154212 2.115623 
1 1 1   10   10   44 o   17.016   0.7073  299.943   22.724  296.578   27.854  306.641   39.297   16.985   0.8199   17.046   1.1527 -0.6075668E-01 1.414545 
1 1 1   10   10   45 o   5.7530   1.0680   38.430   12.453   40.361   17.716   36.543   17.508   5.9005   1.4984   5.6055   1.5224 0.2949915 2.136067 
1 1 1   10   10   46 o   5.5797   1.0703   36.770   12.279   39.516   16.891   33.692   17.883   5.8229   1.4546   5.3366   1.5704 0.4863472 2.140536 
1 1 1   10   10   47 o   5.3605   0.9930   33.757   12.099   13.120   17.108   54.408   17.114   3.8250   1.5116   6.8960   1.2882 -3.070997 1.986084 
1 1 1   10   10   48 o   4.5018   1.0451   23.280   11.844   36.148   16.565   9.8216   16.941   5.4243   1.4840   3.5794   1.4719 1.844963 2.090119 
1 1 1   10   11    0 o   39.828   0.5780  1588.19   46.037  1595.19   64.901  1581.09   65.313   39.917   0.8130   39.740   0.8218 0.1773415 1.155939 
1 1 1   10   11    1 o   43.591   0.6149  1903.02   53.587  1844.86   75.721  1961.37   75.846   42.923   0.8821   44.259   0.8568 -1.336300 1.229704 
1 1 1   10   11    2 o   44.665   0.6239  1997.59   55.729  1995.62   78.892  1999.55   78.734   44.643   0.8836   44.687   0.8809 -0.4406738E-01 1.247712 
1 1 1   10   11    3 o   6.8101   0.6192   46.439   8.4328   46.729   11.865   46.144   11.988   6.8316   0.8684   6.7886   0.8829 0.4303074E-01 1.238403 
1 1 1   10   11    4 o   78.693   0.9359  6210.27  147.271  6333.14  208.399  6087.71  208.147   79.473   1.3111   77.914   1.3358 1.559196 1.871716 
1 1 1   10   11    5 o   82.431   0.9716  6814.60  160.174  6741.90  226.654  6887.14  226.389   81.990   1.3822   82.872   1.3659 -0.8812408 1.943232 
1 1 1   10   11    6 o  104.593   1.1929 10985.68  249.535 11084.73  353.000 10886.76  352.792  105.066   1.6799  104.120   1.6942 0.9461060 2.385837 
1 1 1   10   11    7 o   28.169   0.5221  794.258   29.409  813.552   41.601  774.983   41.581   28.512   0.7296   27.827   0.7471 0.6845837 1.044246 
1 1 1   10   11    8 o   90.612   1.0550  8238.05  191.168  8119.01  270.535  8356.77  270.171   89.956   1.5037   91.268   1.4801 -1.312401 2.109932 
1 1 1   10   11    9 o   20.643   0.4990  427.302   20.546  461.442   28.975  392.779   29.137   21.474   0.6747   19.811   0.7354 1.663225 0.9979729 
1 1 1   10   11   10 o  111.819   1.2698 12560.11  283.967 12522.66  401.632 12597.54  401.548  111.652   1.7986  111.987   1.7928 -0.3349686 2.539525 
1 1 1   10   11   11 o   69.611   1.0545  4891.24  138.011  4949.56  169.088  4774.84  238.872   70.277   1.2030   68.946   1.7323 1.331467 2.109072 
1 1 1   10   11   12 o   98.831   1.4188  9927.08  262.948 10113.27  322.016  9554.51  455.523  100.353   1.6044   97.310   2.3406 3.042725 2.837691 
1 1 1   10   11   13 o   18.965   0.5914  344.476   21.498  309.583   26.318  414.443   37.268   17.586   0.7482   20.343   0.9160 -2.756617 1.182756 
1 1 1   10   11   14 o   38.681   0.8430  1500.11   65.202  1461.52   92.161  1538.79   92.259   38.182   1.2069   39.180   1.1774 -0.9986801 1.686029 
1 1 1   10   11   15 o  101.422   1.6505 10336.90  334.803   0.0000   0.0000 10336.90  334.803  ?   ?   101.422   1.6505      ?      ? 
1 1 1   10   11   16 o   44.341   0.9004  1969.46   79.847   0.0000   0.0000  1969.46   79.847  ?   ?    44.341   0.9004      ?      ? 
1 1 1   10   11   17 o   31.226   0.7862  976.388   49.102   0.0000   0.0000  976.388   49.102  ?   ?    31.226   0.7862      ?      ? 
1 1 1   10   11   18 o   24.499   0.6462  605.623   29.904  588.456   51.220  614.501   36.834   24.225   1.0572   24.772   0.7434 -0.5473385 1.292409 
1 1 1   10   11   19 o   42.632   0.7430  1770.94   60.305  1663.57   73.658  1989.19  105.022   40.744   0.9039   44.521   1.1795 -3.776596 1.486006 
1 1 1   10   11   20 o   41.103   0.7405  1660.74   57.836  1589.77   70.737  1803.87  100.455   39.824   0.8881   42.381   1.1851 -2.557190 1.480977 
1 1 1   10   11   21 f   11.568   0.7839  129.430   16.569  122.648   19.531  146.843   31.296   11.058   0.8831   12.079   1.2955 -1.020783 1.567873 
1 1 1   10   11   22 o   11.049   0.8499  124.160   17.521  126.647   21.364  119.052   30.618   11.232   0.9510   10.866   1.4089 0.3667068 1.699856 
1 1 1   10   11   23 o   17.084   0.5463  292.738   18.667  292.616   26.542  292.858   26.258   17.081   0.7770   17.088   0.7683 -0.7644653E-02 1.092681 
1 1 1   10   11   24 o   16.713   0.5570  279.908   18.601  297.964   26.830  263.198   25.810   17.232   0.7785   16.194   0.7969 1.037785 1.114077 
1 1 1   10   11   25 o   31.893   0.5637  1021.47   35.938  983.512   50.704  1059.79   50.946   31.295   0.8101   32.490   0.7840 -1.195206 1.127360 
1 1 1   10   11   26 o   10.358   0.7114  107.680   14.716  114.732   21.537  101.505   20.154   10.675   1.0087   10.042   1.0035 0.6338644 1.422873 
1 1 1   10   11   27 o   24.863   0.6836  642.961   31.505  564.450   54.328  682.740   38.672   23.647   1.1487   26.078   0.7415 -2.431038 1.367235 
1 1 1   10   11   28 o   7.8613   1.0154   62.030   14.963   70.781   25.598   57.488   18.441   8.1877   1.6206   7.5349   1.2237 0.6527896 2.030723 
1 1 1   10   11   29 o   16.853   0.6888  289.854   21.752  275.190   37.592  297.235   26.670   16.506   1.1387   17.201   0.7753 -0.6942863 1.377579 
1 1 1   10   11   30 o   12.132   0.7669  145.629   17.827  160.014   30.461  138.136   21.985   12.560   1.2126   11.703   0.9393 0.8571186 1.533856 
1 1 1   10   11   31 o   12.521   0.7667  151.503   18.141  180.595   32.416  138.236   21.890   13.337   1.2152   11.705   0.9351 1.632510 1.533392 
1 1 1   10   11   32 o   16.796   0.8074  286.554   27.058  264.207   38.258  308.919   38.274   16.131   1.1859   17.461   1.0960 -1.330938 1.614763 
1 1 1   10   11   33 o   43.000   0.7418  1871.32   54.711  1870.60   62.918  1873.55  110.785   43.120   0.7296   42.879   1.2918 0.2406425 1.483605 
1 1 1   10   11   34 f   13.874   0.7483  193.308   19.580  189.856   23.900  200.354   34.145   13.717   0.8712   14.031   1.2168 -0.3142939 1.496503 
1 1 1   10   11   35 o   19.082   0.6797  362.748   24.457  351.532   29.756  386.100   42.937   18.671   0.7969   19.493   1.1013 -0.8225670 1.359388 
1 1 1   10   11   36 o   18.479   0.7966  347.530   29.429  336.054   41.008  359.716   42.259   18.164   1.1288   18.794   1.1243 -0.6299763 1.593162 
1 1 1   10   11   37 o   20.249   0.7065  427.279   26.308  445.907   31.934  387.929   46.413   21.020   0.7596   19.477   1.1915 1.543215 1.413028 
1 1 1   10   11   38 o   11.766   0.8502  143.413   18.557  145.941   22.530  138.079   32.722   11.986   0.9398   11.546   1.4171 0.4408875 1.700383 
1 1 1   10   11   39 o   19.186   0.7010  376.062   25.173  376.624   30.663  374.901   44.087   19.278   0.7953   19.094   1.1545 0.1838455 1.401906 
1 1 1   10   11   40 o   7.4940   1.1494   61.283   16.150   62.158   19.716   59.500   28.154   7.7296   1.2753   7.2584   1.9126 0.4711633 2.298783 
1 1 1   10   11   41 o   15.112   0.7636  241.875   21.261  252.528   25.883  219.777   37.278   15.739   0.8223   14.484   1.2869 1.254660 1.527120 
1 1 1   10   11   42 o   10.253   0.9015  109.571   17.357  107.439   21.131  113.994   30.435   10.188   1.0370   10.317   1.4750 -0.1289177 1.803046 
1 1 1   10   11   43 o   3.4573   1.0523   1.2581   13.189   7.6127   16.144 -11.4935   22.869   3.5844   1.4507   3.3301   1.5247 0.2542856 2.104641 
1 1 1   10   11   44 o   3.7697   1.1001  -1.5004   13.534 -14.0391   16.479   24.481   23.722   2.6459   1.2396   4.8935   1.8178 -2.247649 2.200249 
1 1 1   10   11   45 o   4.0971   1.0848   15.952   12.225   9.9238   17.394   21.836   17.185   3.7240   1.5063   4.4703   1.5616 -0.7463255 2.169680 
1 1 1   10   11   46 o   8.7809   0.7756   83.098   13.590   85.826   18.826   80.129   19.638   8.9572   1.0509   8.6047   1.1411 0.3525028 1.551286 
1 1 1   10   11   47 o   7.0134   0.9740   57.538   13.169   52.322   18.500   62.896   18.751   6.6406   1.4349   7.3862   1.3176 -0.7456040 1.948082 
1 1 1   10   11   48 o   4.7776   1.0870   28.163   11.994   21.850   16.747   34.810   17.184   4.2946   1.5376   5.2606   1.5369 -0.9660249 2.174026 
1 1 1   10   12    0 o   37.621   0.5644  1416.75   42.468  1416.47   59.889  1417.03   60.228   37.618   0.7960   37.625   0.8004 -0.7171631E-02 1.128833 
1 1 1   10   12    1 o   28.943   0.5086  838.350   29.442  843.310   41.689  833.414   41.586   29.028   0.7181   28.858   0.7205 0.1708832 1.017254 
1 1 1   10   12    2 o   60.714   0.7636  3692.53   92.720  3694.50  131.276  3690.56  130.976   60.730   1.0808   60.697   1.0789 0.3224945E-01 1.527173 
1 1 1   10   12    3 o   29.555   0.5192  874.378   30.682  857.681   43.509  890.895   43.274   29.274   0.7431   29.836   0.7252 -0.5620174 1.038332 
1 1 1   10   12    4 f   51.752   0.6872  2682.15   71.116  2741.24  100.681  2623.31  100.467   52.321   0.9621   51.182   0.9815 1.139313 1.374403 
1 1 1   10   12    5 o   27.813   0.5155  774.150   28.675  777.392   40.624  770.930   40.482   27.871   0.7288   27.755   0.7293 0.1160851 1.031018 
1 1 1   10   12    6 o   24.046   0.5022  578.664   24.152  584.584   34.094  572.701   34.219   24.169   0.7053   23.922   0.7152 0.2471619 1.004491 
1 1 1   10   12    7 o   45.304   0.6390  2054.96   57.898  2038.18   81.965  2071.68   81.796   45.119   0.9083   45.489   0.8991 -0.3698349 1.278029 
1 1 1   10   12    8 o   42.881   0.6202  1840.90   53.180  1814.76   75.299  1866.91   75.119   42.577   0.8843   43.185   0.8697 -0.6081581 1.240310 
1 1 1   10   12    9 o  109.493   1.2440 12042.23  272.427 12064.04  385.464 12020.47  385.076  109.592   1.7586  109.394   1.7600 0.1984787 2.488071 
1 1 1   10   12   10 o   10.402   0.5789  107.922   12.002   95.886   16.479  121.522   17.516   9.7867   0.8419   11.018   0.7949 -1.231522 1.157849 
1 1 1   10   12   11 o   74.381   1.1014  5556.94  154.505  5560.45  189.339  5549.94  267.299   74.467   1.2713   74.295   1.7989 0.1719208 2.202794 
1 1 1   10   12   12 o   41.606   0.7593  1747.38   59.310  1772.56   72.610  1696.89  102.812   42.074   0.8629   41.137   1.2496 0.9372635 1.518596 
1 1 1   10   12   13 o   56.231   0.8908  3147.96   94.717  3102.19  115.938  3239.82  164.242   55.645   1.0418   56.817   1.4454 -1.171993 1.781658 
1 1 1   10   12   14 o   28.562   0.6622  825.858   35.462  791.642   61.422  842.966   43.432   28.105   1.0927   29.019   0.7483 -0.9136887 1.324396 
1 1 1   10   12   15 f   33.929   0.7970  1152.74   54.086   0.0000   0.0000  1152.74   54.086  ?   ?    33.929   0.7970      ?      ? 
1 1 1   10   12   16 o   36.443   0.8262  1330.09   60.216   0.0000   0.0000  1330.09   60.216  ?   ?    36.443   0.8262      ?      ? 
1 1 1   10   12   17 o   23.591   0.7452  557.281   35.161   0.0000   0.0000  557.281   35.161  ?   ?    23.591   0.7452      ?      ? 
1 1 1   10   12   18 o   70.878   1.0724  5076.58  142.999  4984.26  247.453  5122.88  175.219   70.320   1.7595   71.436   1.2264 -1.116417 2.144724 
1 1 1   10   12   19 o   56.381   0.8945  3169.29   95.435  3119.32  116.883  3269.23  165.300   55.761   1.0481   57.001   1.4500 -1.240307 1.789096 
1 1 1   10   12   20 o   68.669   1.0243  4690.80  133.482  4561.31  163.578  4948.87  230.926   67.349   1.2144   69.988   1.6498 -2.638481 2.048532 
1 1 1   10   12   21 o   11.001   0.8367  121.956   17.119  122.380   20.728  121.046   30.363   11.042   0.9386   10.959   1.3853 0.8373356E-01 1.673335 
1 1 1   10   12   22 o   39.448   0.7397  1555.02   55.338  1535.60   67.986  1593.13   95.257   39.117   0.8690   39.779   1.1973 -0.6623840 1.479440 
1 1 1   10   12   23 o   33.094   0.6993  1102.52   43.440  1097.15   75.783  1105.15   53.014   33.002   1.1481   33.185   0.7988 -0.1825294 1.398669 
1 1 1   10   12   24 o   23.756   0.6667  576.990   29.507  540.713   51.391  594.831   36.040   23.165   1.1093   24.348   0.7401 -1.182884 1.333493 
1 1 1   10   12   25 o   37.524   0.7223  1404.56   51.283  1459.19   88.957  1377.36   62.762   38.025   1.1697   37.023   0.8476 1.001163 1.444535 
1 1 1   10   12   26 o   24.445   0.7585  602.321   37.072  617.685   52.369  586.889   52.486   24.760   1.0575   24.130   1.0876 0.6303329 1.516962 
1 1 1   10   12   27 o   5.9451   1.0772   41.103   14.381   7.0377   25.801   56.456   17.321   4.4165   1.8163   7.4736   1.1588 -3.057162 2.154494 
1 1 1   10   12   28 f   17.204   0.7024  306.841   22.154  276.277   39.257  321.122   26.835   16.528   1.1876   17.879   0.7504 -1.351315 1.404815 
1 1 1   10   12   29 o   29.591   0.5559  880.138   32.894  897.437   46.916  863.411   46.134   29.877   0.7852   29.304   0.7871 0.5722542 1.111784 
1 1 1   10   12   30 o   14.551   0.5864  213.125   17.050  201.544   23.875  225.180   24.358   14.146   0.8439   14.956   0.8143 -0.8101816 1.172720 
1 1 1   10   12   31 o   29.785   0.5527  893.136   32.915  873.918   46.637  912.207   46.460   29.463   0.7915   30.106   0.7716 -0.6435127 1.105338 
1 1 1   10   12   32 o   13.572   0.6855  180.186   16.353  173.988   18.889  198.739   32.680   13.153   0.7181   13.991   1.1678 -0.8387918 1.370926 
1 1 1   10   12   33 o   4.9592   1.0706   11.230   13.650 -10.2143   16.794   52.972   23.430   2.8910   1.3171   7.0273   1.6882 -4.136336 2.141225 
1 1 1   10   12   34 o   18.656   0.6835  350.331   23.974  346.712   29.220  357.783   41.933   18.547   0.7877   18.766   1.1173 -0.2191906 1.367046 
1 1 1   10   12   35 o   4.3405   1.1866   11.298   14.113   6.0423   17.388   21.446   24.160   3.6895   1.5011   4.9914   1.8382 -1.301974 2.373275 
1 1 1   10   12   36 o   12.161   0.7844  143.006   18.272  125.903   22.312  177.832   31.838   11.134   1.0019   13.188   1.2071 -2.053030 1.568760 
1 1 1   10   12   37 o   10.509   0.8506  104.875   17.146   85.078   20.936  145.206   29.881   9.1235   1.1473   11.894   1.2562 -2.770167 1.701278 
1 1 1   10   12   38 o   10.987   0.8689  125.732   17.583  128.415   21.251  119.909   31.309   11.237   0.9456   10.736   1.4581 0.5009871 1.737863 
1 1 1   10   12   39 o   4.1661   1.1764   11.147   14.661   16.005   17.971   1.4799   25.350   4.2819   1.5839   4.0502   1.7398 0.2316933 2.352778 
1 1 1   10   12   40 o   20.261   0.6830  415.852   25.892  407.464   31.364  433.798   45.877   20.027   0.7831   20.496   1.1192 -0.4697857 1.365901 
1 1 1   10   12   41 o   3.5614   1.0826  -7.9322   13.847 -20.2332   16.974   16.539   23.940   2.5403   1.2102   4.5826   1.7953 -2.042291 2.165162 
1 1 1   10   12   42 o   9.9330   1.0096  102.126   20.057  102.126   20.057   0.0000   0.0000   9.9330   1.0096  ?   ?       ?      ? 
1 1 1   10   12   43 o   4.1013   1.1412   13.160   13.809   18.290   17.090   3.5095   23.439   4.3049   1.5520   3.8977   1.6736 0.4071956 2.282438 
1 1 1   10   12   44 o   3.2113   0.9943  -4.4431   13.306   9.2517   16.257 -32.2344   23.159   3.6398   1.4619   2.7828   1.3480 0.8570051 1.988515 
1 1 1   10   12   45 o   8.2018   0.8179   72.410   13.403   76.825   19.355   68.342   18.580   8.4473   1.1456   7.9563   1.1676 0.4909992 1.635780 
1 1 1   10   12   46 f   3.5723   1.0313   8.6980   11.818   13.144   16.183   3.6174   17.300   3.7976   1.4793   3.3470   1.4375 0.4505923 2.062681 
1 1 1   10   12   47 o   8.4539   1.1760   97.495   17.100  109.394   20.179   67.183   32.207   10.063   1.0026   6.8448   2.1277 3.218242 2.352064 
1 1 1   10   13    0 o   28.190   0.5019  795.398   28.284  821.057   40.050  769.866   39.951   28.644   0.6991   27.736   0.7202 0.9079266 1.003706 
1 1 1   10   13    1 o   64.795   0.7963  4207.49  103.146  4363.07  145.986  4052.40  145.755   65.994   1.1061   63.597   1.1459 2.397095 1.592642 
1 1 1   10   13    2 o   86.646   1.0071  7530.10  174.504  7640.65  247.034  7419.99  246.539   87.282   1.4151   86.009   1.4332 1.272842 2.014137 
1 1 1   10   13    3 o   49.657   0.6655  2469.06   66.097  2461.03   93.574  2477.06   93.375   49.576   0.9437   49.738   0.9387 -0.1615181 1.331069 
1 1 1   10   13    4 o   45.111   0.6308  2037.66   56.896  2098.56   80.577  1977.10   80.349   45.785   0.8800   44.438   0.9041 1.346077 1.261598 
1 1 1   10   13    5 o   15.060   0.4922  226.928   14.822  231.739   21.093  222.235   20.833   15.218   0.6930   14.902   0.6990 0.3154125 0.9843238 
1 1 1   10   13    6 o   69.566   0.8480  4849.08  117.988  4883.54  167.199  4814.89  166.523   69.812   1.1975   69.319   1.2011 0.4928741 1.696085 
1 1 1   10   13    7 o   49.982   0.6750  2501.67   67.459  2566.87   95.606  2437.04   95.198   50.632   0.9441   49.333   0.9649 1.298477 1.349933 
1 1 1   10   13    8 o   63.571   0.7959  4049.29  101.193  4049.20  143.237  4049.39  142.980   63.570   1.1266   63.572   1.1246 -0.1674652E-02 1.591809 
1 1 1   10   13    9 o   25.573   0.5142  654.600   26.294  663.252   37.125  645.891   37.247   25.743   0.7211   25.403   0.7331 0.3395100 1.028315 
1 1 1   10   13   10 o   49.791   0.8254  2484.82   77.668  2484.48   95.352  2485.48  133.883   49.805   0.9573   49.776   1.3448 0.2864075E-01 1.650741 
1 1 1   10   13   11 o   26.651   0.6428  709.951   32.217  707.328   39.321  715.309   56.194   26.583   0.7396   26.720   1.0515 -0.1365604 1.285587 
1 1 1   10   13   12 o   21.462   0.6138  456.667   25.063  446.826   30.830  475.847   43.040   21.128   0.7296   21.795   0.9874 -0.6669502 1.227671 
1 1 1   10   13   13 o   26.712   0.6385  710.138   32.226  701.030   39.434  728.453   55.918   26.463   0.7451   26.962   1.0370 -0.4989872 1.276903 
1 1 1   10   13   14 o   37.460   0.7163  1401.97   50.607  1419.64   87.857  1393.19   61.910   37.623   1.1676   37.298   0.8299 0.3250046 1.432509 
1 1 1   10   13   15 o   21.860   0.7226  478.405   31.591   0.0000   0.0000  478.405   31.591  ?   ?    21.860   0.7226      ?      ? 
1 1 1   10   13   16 o   32.237   0.7903  1040.84   50.954   0.0000   0.0000  1040.84   50.954  ?   ?    32.237   0.7903      ?      ? 
1 1 1   10   13   17 o   31.223   0.6819  986.543   40.068  949.339   68.957  1005.51   49.232   30.762   1.1208   31.685   0.7769 -0.9234924 1.363748 
1 1 1   10   13   18 o   17.400   0.6333  294.321   21.227  336.907   36.092  271.801   26.246   18.329   0.9846   16.471   0.7967 1.857866 1.266546 
1 1 1   10   13   19 o   19.709   0.7653  390.158   30.165  389.713   42.381  390.615   42.944   19.698   1.0758   19.720   1.0889 -0.2174187E-01 1.530653 
1 1 1   10   13   20 o   4.7922   1.2673   14.672   17.244   0.0006   24.384   29.350   24.390   4.0353   1.7191   5.5491   1.8626 -1.513727 2.534688 
1 1 1   10   13   21 f   7.0473   1.2914   52.130   18.686   66.242   26.588   38.356   26.267   7.9348   1.7246   6.1598   1.9226 1.774971 2.582742 
1 1 1   10   13   22 o   29.182   0.7815  857.742   45.578  822.662   64.609  892.495   64.307   28.583   1.1302   29.780   1.0797 -1.197424 1.563034 
1 1 1   10   13   23 o   16.635   0.6659  277.894   20.579  279.135   36.696  277.324   24.855   16.646   1.1022   16.625   0.7475 0.2114487E-01 1.331826 
1 1 1   10   13   24 o   52.850   0.8741  2829.66   86.937  2798.01  150.541  2845.49  106.489   52.535   1.4328   53.164   1.0015 -0.6292839 1.748103 
1 1 1   10   13   25 o   31.703   0.5623  1010.02   35.586  936.259   50.126  1084.96   50.529   30.531   0.8209   32.875   0.7685 -2.344202 1.124504 
1 1 1   10   13   26 o   4.5146   1.0865   17.280   12.094   28.593   18.333   8.5638   16.092   5.2762   1.5990   3.7530   1.4715 1.523137 2.173015 
1 1 1   10   13   27 o   22.459   0.6524  504.335   27.931  496.087   34.489  520.055   47.614   22.217   0.7762   22.700   1.0488 -0.4833450 1.304734 
1 1 1   10   13   28 f   23.864   0.6452  562.420   29.475  537.506   36.355  610.215   50.353   23.127   0.7860   24.600   1.0234 -1.472673 1.290422 
1 1 1   10   13   29 f   4.7720   1.1140   22.372   12.510   16.878   18.618   26.894   16.890   4.4463   1.6173   5.0978   1.5325 -0.6514492 2.228041 
1 1 1   10   13   30 o   15.650   0.5674  246.807   17.739  233.586   25.146  259.904   25.028   15.229   0.8256   16.070   0.7787 -0.8413286 1.134889 
1 1 1   10   13   31 o   36.384   0.6839  1331.62   42.779  1326.03   49.199  1348.95   86.614   36.323   0.6772   36.446   1.1883 -0.1225471 1.367703 
1 1 1   10   13   32 o   9.7327   0.7971   90.440   13.769   84.404   15.891  108.631   27.585   9.1478   0.8686   10.318   1.3368 -1.169880 1.594190 
1 1 1   10   13   33 o   11.656   0.8078  138.687   17.837  140.199   22.032  135.811   30.385   11.778   0.9353   11.533   1.3172 0.2449570 1.615516 
1 1 1   10   13   34 o   19.161   0.6700  364.942   24.282  351.928   29.602  391.706   42.453   18.682   0.7923   19.640   1.0808 -0.9578514 1.340059 
1 1 1   10   13   35 o   6.9572   1.1597   49.634   15.230   43.632   18.660   61.611   26.358   6.3803   1.4894   7.5342   1.7779 -1.153865 2.319319 
1 1 1   10   13   36 f   6.5159   1.2016   44.352   15.235   40.241   18.793   52.235   26.021   6.1130   1.5384   6.9189   1.8462 -0.8058562 2.403114 
1 1 1   10   13   37 o   9.4100   0.9179   88.741   16.513   83.205   20.279   99.638   28.448   9.0206   1.1240   9.7994   1.4515 -0.7788248 1.835855 
1 1 1   10   13   38 f   7.3633   1.1396   63.227   15.865   73.390   19.428   42.882   27.488   8.4498   1.1496   6.2767   1.9680 2.173086 2.279167 
1 1 1   10   13   39 o   13.640   0.7834  195.507   19.828  202.802   24.222  180.692   34.521   14.113   0.8581   13.166   1.3110 0.9473181 1.566882 
1 1 1   10   13   40 o   10.303   0.9939  121.608   17.659  136.595   21.614   91.518   30.626   11.546   0.9360   9.0601   1.7535 2.485433 1.987710 
1 1 1   10   13   41 f   4.3286   1.1691   10.991   13.942   1.5198   17.141   29.504   23.965   3.3628   1.4372   5.2944   1.8443 -1.931608 2.338193 
1 1 1   10   13   42 o   3.8073   1.5069   10.305   17.026   10.305   17.026   0.0000   0.0000   3.8073   1.5069  ?   ?       ?      ? 
1 1 1   10   13   43 o   4.3251   1.1209   18.023   13.527   26.753   16.338  -1.0057   24.121   4.8974   1.5142   3.7529   1.6531 1.144507 2.241793 
1 1 1   10   13   44 o   8.3938   1.1264   75.437   18.910   75.437   18.910   0.0000   0.0000   8.3938   1.1264  ?   ?       ?      ? 
1 1 1   10   13   45 o   3.1118   1.3683  -0.5753   16.460  -0.5753   16.460   0.0000   0.0000   3.1118   1.3683  ?   ?       ?      ? 
1 1 1   10   13   46 o   8.9142   1.0864   86.438   19.369   86.438   19.369   0.0000   0.0000   8.9142   1.0864  ?   ?       ?      ? 
1 1 1   10   13   47 o   8.6778   1.0904   83.110   18.925   83.110   18.925   0.0000   0.0000   8.6778   1.0904  ?   ?       ?      ? 
1 1 1   10   14    0 o   56.996   0.7251  3253.67   82.645  3321.15  116.884  3186.20  116.871   57.588   1.0148   56.404   1.0360 1.183887 1.450250 
1 1 1   10   14    1 o   14.253   0.4716  203.417   13.395  226.385   19.146  181.394   18.748   15.042   0.6364   13.464   0.6962 1.578137 0.9432890 
1 1 1   10   14    2 o   44.336   0.6214  1967.68   55.099  1997.19   78.194  1938.56   77.653   44.666   0.8753   44.005   0.8823 0.6608315 1.242845 
1 1 1   10   14    3 o   87.446   1.0172  7669.23  177.905  7707.33  251.794  7631.24  251.398   87.664   1.4361   87.229   1.4410 0.4346542 2.034467 
1 1 1   10   14    4 o   23.052   0.4946  532.399   22.742  580.861   32.316  484.848   32.011   24.093   0.6706   22.011   0.7272 2.082363 0.9892060 
1 1 1   10   14    5 o   15.544   0.4962  241.753   15.423  246.520   22.000  237.145   21.629   15.695   0.7009   15.394   0.7025 0.3013525 0.9923346 
1 1 1   10   14    6 o   54.431   0.7110  2967.38   77.394  3004.56  109.869  2930.75  109.039   54.769   1.0030   54.092   1.0079 0.6773605 1.421940 
1 1 1   10   14    7 o   57.979   0.7442  3367.85   86.300  3399.66  122.314  3336.32  121.782   58.252   1.0499   57.707   1.0552 0.5457344 1.488496 
1 1 1   10   14    8 f   35.201   0.5663  1240.96   39.844  1194.98   56.364  1286.88   56.333   34.549   0.8157   35.854   0.7856 -1.305248 1.132504 
1 1 1   10   14    9 o   72.110   0.8761  5213.94  126.347  5188.25  178.851  5239.53  178.512   71.933   1.2432   72.288   1.2347 -0.3559113 1.752154 
1 1 1   10   14   10 o   53.691   0.8615  2877.49   87.607  2851.17  107.563  2929.35  150.993   53.350   1.0081   54.033   1.3972 -0.6830406 1.722947 
1 1 1   10   14   11 o   23.845   0.6154  554.953   27.912  525.249   34.099  615.263   48.588   22.907   0.7443   24.783   0.9803 -1.875954 1.230840 
1 1 1   10   14   12 o   56.215   0.8920  3154.53   94.875  3121.57  116.320  3220.03  163.983   55.808   1.0421   56.622   1.4481 -0.8139420 1.784073 
1 1 1   10   14   13 o   28.720   0.6589  831.711   35.780  843.073   44.101  809.826   61.204   29.017   0.7599   28.422   1.0767 0.5958958 1.317871 
1 1 1   10   14   14 o   39.044   0.7261  1509.05   53.465  1585.16   93.647  1472.24   65.122   39.751   1.1779   38.338   0.8493 1.412708 1.452188 
1 1 1   10   14   15 o   15.840   0.7372  251.236   23.355   0.0000   0.0000  251.236   23.355  ?   ?    15.840   0.7372      ?      ? 
1 1 1   10   14   16 o   56.518   1.0436  3203.28  117.965   0.0000   0.0000  3203.28  117.965  ?   ?    56.518   1.0436      ?      ? 
1 1 1   10   14   17 o   38.958   0.7679  1578.93   55.341  1369.42   95.485  1684.91   67.911   36.911   1.2934   41.004   0.8281 -4.093571 1.535821 
1 1 1   10   14   18 o   15.135   0.6660  233.437   19.054  218.472   32.252  241.460   23.615   14.747   1.0935   15.522   0.7607 -0.7746611 1.332055 
1 1 1   10   14   19 o   29.117   0.6637  841.170   36.446  879.808   63.768  822.425   44.415   29.591   1.0775   28.643   0.7753 0.9484596 1.327437 
1 1 1   10   14   20 o   9.3048   1.0680   88.804   19.196   72.028   26.491  107.350   27.854   8.2921   1.6553   10.317   1.3499 -2.025368 2.135951 
1 1 1   10   14   21 o   15.091   0.7054  230.417   19.842  233.049   24.117  224.903   34.907   15.240   0.7912   14.942   1.1681 0.2984304 1.410856 
1 1 1   10   14   22 o   22.823   0.6488  513.787   28.387  490.946   35.069  557.194   48.344   22.115   0.7929   23.530   1.0273 -1.414833 1.297659 
1 1 1   10   14   23 o   43.265   0.6339  1882.51   54.824  1824.33   77.649  1940.33   77.418   42.594   0.9115   43.936   0.8810 -1.341290 1.267702 
1 1 1   10   14   24 o   22.998   0.5295  530.923   24.350  525.658   34.602  536.088   34.272   22.884   0.7560   23.112   0.7414 -0.2275734 1.058913 
1 1 1   10   14   25 o   31.639   0.5574  1005.64   35.270  990.659   49.806  1020.70   49.952   31.402   0.7930   31.876   0.7835 -0.4743004 1.114828 
1 1 1   10   14   26 o   26.800   0.5469  722.869   29.269  683.971   41.669  760.754   41.123   26.083   0.7988   27.517   0.7472 -1.434296 1.093801 
1 1 1   10   14   27 o   10.198   0.6974  104.657   14.216  108.530   20.536  101.093   19.699   10.378   0.9893   10.017   0.9833 0.3614531 1.394853 
1 1 1   10   14   28 o   9.7672   0.7224   96.255   14.103  100.337   20.337   92.473   19.574   9.9666   1.0203   9.5678   1.0229 0.3987808 1.444730 
1 1 1   10   14   29 o   16.636   0.5686  278.234   18.898  285.930   27.492  271.340   26.019   16.852   0.8157   16.419   0.7923 0.4324093 1.137176 
1 1 1   10   14   30 o   23.932   0.5961  551.137   25.087  524.562   28.893  632.531   50.566   22.853   0.6321   25.011   1.0109 -2.157419 1.192253 
1 1 1   10   14   31 o   7.3567   1.0556   58.713   13.163   60.912   15.145   51.924   26.612   7.7631   0.9755   6.9502   1.8724 0.8128963 2.111259 
1 1 1   10   14   32 o   8.0023   1.0598   75.868   13.698   83.883   15.746   50.936   27.771   9.1190   0.8634   6.8856   1.9359 2.233379 2.119662 
1 1 1   10   14   33 o   15.152   0.6905  222.062   20.021  199.341   24.461  268.185   34.851   14.050   0.8705   16.255   1.0720 -2.205433 1.380933 
1 1 1   10   14   34 o   9.5237   0.8912   87.635   16.457   72.781   20.438  115.022   27.752   8.4466   1.2098   10.601   1.3089 -2.154109 1.782426 
1 1 1   10   14   35 o   7.7882   1.1259   68.817   15.887   76.419   19.175   52.172   28.371   8.6595   1.1072   6.9169   1.9609 1.742547 2.251859 
1 1 1   10   14   36 o   18.454   0.6607  329.827   23.133  299.177   28.011  395.565   41.023   17.200   0.8143   19.708   1.0408 -2.508120 1.321454 
1 1 1   10   14   37 o   11.790   0.8197  141.713   18.176  140.027   22.168  145.171   31.748   11.733   0.9447   11.846   1.3400 -0.1130915 1.639485 
1 1 1   10   14   38 o   4.0982   1.1098   13.666   12.017   16.896   13.854   3.8549   24.147   4.1373   1.4037   4.0590   1.7193 0.7833815E-01 2.219516 
1 1 1   10   14   39 o   3.9039   1.1611   4.8186   14.732   4.2440   18.155   5.9266   25.209   3.6060   1.5068   4.2018   1.7669 -0.5958023 2.322176 
1 1 1   10   14   40 o   11.884   0.8000  144.680   17.912  140.505   21.812  153.327   31.390   11.697   0.9324   12.070   1.3003 -0.3733997 1.600028 
1 1 1   10   14   41 o   11.546   0.9412  137.367   21.735  137.367   21.735   0.0000   0.0000   11.546   0.9412  ?   ?       ?      ? 
1 1 1   10   14   42 o   5.7837   1.5227   37.835   17.856   37.835   17.856   0.0000   0.0000   5.7837   1.5227  ?   ?       ?      ? 
1 1 1   10   14   43 o   7.8665   1.1949   66.211   18.800   66.211   18.800   0.0000   0.0000   7.8665   1.1949  ?   ?       ?      ? 
1 1 1   10   14   44 o   14.486   0.8488  218.602   24.592  218.602   24.592   0.0000   0.0000   14.486   0.8488  ?   ?       ?      ? 
1 1 1   10   14   45 o   6.2161   1.4553   45.485   17.773   45.485   17.773   0.0000   0.0000   6.2161   1.4553  ?   ?       ?      ? 
1 1 1   10   14   46 o   10.490   0.7231  119.097   15.149  119.865   20.916  118.249   21.970   10.550   0.9913   10.431   1.0532 0.1192646 1.446290 
1 1 1   10   14   47 o   4.9611   1.0611   29.136   12.394   14.072   16.864   46.831   18.278   3.7871   1.4995   6.1351   1.5017 -2.348008 2.122203 
1 1 1   10   15    0 o   56.900   0.7239  3243.21   82.372  3307.99  116.581  3178.63  116.404   57.469   1.0143   56.332   1.0332 1.136562 1.447855 
1 1 1   10   15    1 o   13.210   0.4870  174.149   12.836  192.203   18.658  157.926   17.686   13.859   0.6731   12.562   0.7040 1.296804 0.9739980 
1 1 1   10   15    2 o   76.882   0.9093  5928.91  139.704  6212.20  197.981  5647.95  197.165   78.716   1.2576   75.047   1.3136 3.668724 1.818521 
1 1 1   10   15    3 o   27.003   0.5055  729.654   27.296  736.674   38.949  722.877   38.265   27.130   0.7178   26.875   0.7119 0.2550640 1.010981 
1 1 1   10   15    4 o   7.9279   0.6046   62.906   9.5694   68.071   13.705   57.990   13.368   8.2457   0.8310   7.6101   0.8783 0.6355228 1.209130 
1 1 1   10   15    5 o   22.893   0.4964  524.226   22.713  549.524   32.509  500.100   31.747   23.432   0.6937   22.353   0.7101 1.079012 0.9927229 
1 1 1   10   15    6 o   46.483   0.6448  2163.63   59.941  2183.01   85.197  2144.64   84.347   46.689   0.9124   46.277   0.9113 0.4120255 1.289576 
1 1 1   10   15    7 o   27.932   0.5250  780.761   29.322  791.681   41.872  770.252   41.075   28.123   0.7444   27.740   0.7404 0.3830700 1.049907 
1 1 1   10   15    8 o   17.937   0.5060  322.093   18.113  350.586   25.872  294.702   25.367   18.716   0.6912   17.159   0.7392 1.557407 1.011975 
1 1 1   10   15    9 o   30.685   0.5426  942.561   33.299  947.793   47.310  937.425   46.876   30.769   0.7688   30.601   0.7659 0.1686401 1.085210 
1 1 1   10   15   10 o   78.927   1.3336  6275.06  210.508  6262.81  298.428  6287.20  296.984   78.849   1.8924   79.006   1.8795 -0.1573029 2.667158 
1 1 1   10   15   11 o   24.541   0.7248  603.661   35.572  613.224   50.320  594.107   50.293   24.736   1.0172   24.346   1.0329 0.3894634 1.449632 
1 1 1   10   15   12 o   30.753   0.7679  948.417   47.221  971.033   66.737  925.741   66.824   31.121   1.0722   30.385   1.0996 0.7364826 1.535833 
1 1 1   10   15   13 o   11.053   1.2152  122.617   26.865   0.0000   0.0000  122.617   26.865  ?   ?    11.053   1.2152      ?      ? 
1 1 1   10   15   14 o   53.572   1.0019  2877.35  107.349   0.0000   0.0000  2877.35  107.349  ?   ?    53.572   1.0019      ?      ? 
1 1 1   10   15   15 o   26.580   0.7404  707.512   39.359   0.0000   0.0000  707.512   39.359  ?   ?    26.580   0.7404      ?      ? 
1 1 1   10   15   16 o   20.519   0.7441  421.803   30.536   0.0000   0.0000  421.803   30.536  ?   ?    20.519   0.7441      ?      ? 
1 1 1   10   15   17 o   22.949   0.6271  521.197   27.518  552.100   46.915  504.989   33.976   23.451   1.0003   22.447   0.7568 1.004284 1.254298 
1 1 1   10   15   18 o   5.9801   0.9870   33.750   11.647   57.124   19.378   20.532   14.572   7.4159   1.3565   4.5443   1.4341 2.871542 1.974034 
1 1 1   10   15   19 o   20.667   0.6592  432.900   25.243  417.968   44.769  439.860   30.565   20.386   1.0980   20.947   0.7296 -0.5601292 1.318302 
1 1 1   10   15   20 o   38.070   0.7221  1444.62   52.117  1417.61   63.917  1498.19   90.027   37.577   0.8505   38.564   1.1673 -0.9863434 1.444226 
1 1 1   10   15   21 o   28.571   0.6584  808.256   35.736  782.450   43.790  859.705   61.831   27.921   0.7842   29.222   1.0579 -1.301672 1.316891 
1 1 1   10   15   22 o   48.726   0.8192  2372.33   75.755  2323.47   92.983  2468.79  130.646   48.053   0.9675   49.400   1.3223 -1.347164 1.638488 
1 1 1   10   15   23 o   24.395   0.6632  607.171   30.332  624.375   37.233  573.223   52.302   24.942   0.7464   23.848   1.0966 1.093824 1.326472 
1 1 1   10   15   24 o   40.083   0.6108  1615.80   48.932  1691.20   69.414  1541.32   68.990   41.018   0.8462   39.149   0.8811 1.868286 1.221610 
1 1 1   10   15   25 o   25.850   0.5323  671.364   27.521  679.032   39.082  663.820   38.762   25.997   0.7517   25.703   0.7540 0.2932281 1.064683 
1 1 1   10   15   26 o   8.5065   0.7951   72.951   13.499   74.849   19.835   71.314   18.425   8.6074   1.1522   8.4057   1.0960 0.2016792 1.590195 
1 1 1   10   15   27 o   20.049   0.5451  403.664   21.841  419.203   31.608  389.465   30.214   20.418   0.7740   19.681   0.7676 0.7366219 1.090112 
1 1 1   10   15   28 o   31.196   0.5623  980.490   35.041  933.046   49.825  1026.92   49.290   30.442   0.8184   31.949   0.7714 -1.506760 1.124616 
1 1 1   10   15   29 o   17.486   0.6322  300.387   19.478  291.829   22.554  325.505   38.639   17.043   0.6617   17.929   1.0775 -0.8867741 1.264480 
1 1 1   10   15   30 o   6.2560   1.0852   34.818   12.381   25.850   14.349   60.953   24.495   4.9604   1.3904   7.5516   1.6665 -2.591233 2.170383 
1 1 1   10   15   31 o   9.7269   0.8134   91.488   13.881   86.872   15.967  105.779   28.094   9.2808   0.8602   10.173   1.3808 -0.8922348 1.626854 
1 1 1   10   15   32 o   24.761   0.6388  623.291   26.958  626.931   30.957  611.869   54.839   24.978   0.6197   24.544   1.1172 0.4344921 1.277522 
1 1 1   10   15   33 o   25.283   0.6475  618.018   31.129  561.269   37.793  737.749   54.895   23.590   0.8010   26.976   1.0175 -3.385458 1.294965 
1 1 1   10   15   34 o   15.167   0.7239  231.341   20.595  226.965   25.002  240.576   36.325   14.986   0.8342   15.348   1.1834 -0.3617315 1.447830 
1 1 1   10   15   35 f   18.031   0.6881  324.260   23.245  313.813   28.101  346.899   41.366   17.624   0.7973   18.437   1.1218 -0.8134861 1.376251 
1 1 1   10   15   36 o   6.8925   1.1281   55.630   15.335   67.575   18.880   32.468   26.291   8.1213   1.1624   5.6637   1.9337 2.457585 2.256137 
1 1 1   10   15   37 o   16.611   0.7273  291.369   22.206  307.700   27.062  257.709   38.852   17.427   0.7765   15.794   1.2299 1.632636 1.454519 
1 1 1   10   15   38 o   15.281   0.6809  236.210   20.810  236.210   20.810   0.0000   0.0000   15.281   0.6809  ?   ?       ?      ? 
1 1 1   10   15   39 o   16.152   0.6672  264.242   21.554  264.242   21.554   0.0000   0.0000   16.152   0.6672  ?   ?       ?      ? 
1 1 1   10   15   40 o   6.6244   1.4430   48.407   18.577   48.407   18.577   0.0000   0.0000   6.6244   1.4430  ?   ?       ?      ? 
1 1 1   10   15   41 o   7.5673   1.2379   60.517   18.735   60.517   18.735   0.0000   0.0000   7.5673   1.2379  ?   ?       ?      ? 
1 1 1   10   15   42 o   11.138   0.9472  128.912   21.100  128.912   21.100   0.0000   0.0000   11.138   0.9472  ?   ?       ?      ? 
1 1 1   10   15   43 o   4.9320   1.1683   28.556   13.954   34.565   17.134   16.720   24.047   5.4435   1.5171   4.4204   1.7771 1.023064 2.336571 
1 1 1   10   15   44 o   3.3371   1.0221  -8.8198   12.689 -22.5346   15.540   18.621   21.981   2.2770   1.1033   4.3972   1.7210 -2.120193 2.044257 
1 1 1   10   15   45 o   10.571   0.8523  123.214   17.000  122.239   20.912  125.115   29.189   10.684   0.9787   10.457   1.3956 0.2268105 1.704580 
1 1 1   10   15   46 o   4.5101   1.1008   24.248   12.115   19.974   16.589   29.133   17.736   4.1822   1.5258   4.8380   1.5871 -0.6557674 2.201594 
1 1 1   10   16    0 o   23.707   0.5786  552.341   26.071  595.376   45.193  530.875   31.918   24.382   0.9268   23.031   0.6929 1.350954 1.157179 
1 1 1   10   16    1 o   63.665   0.9454  4005.38  114.385  4258.56  197.719  3878.02  140.234   65.126   1.5180   62.205   1.1272 2.921772 1.890719 
1 1 1   10   16    2 o   22.749   0.5925  515.468   25.338  526.006   44.364  510.367   30.868   22.916   0.9680   22.582   0.6835 0.3339825 1.184929 
1 1 1   10   16    3 o   37.298   0.6767  1355.63   48.027  1513.93   83.646  1277.78   58.659   38.870   1.0760   35.725   0.8210 3.144981 1.353410 
1 1 1   10   16    4 o   16.988   0.4946  289.031   16.780  284.933   24.315  292.757   23.186   16.872   0.7206   17.103   0.6778 -0.2309532 0.9892749 
1 1 1   10   16    5 o   53.995   0.7080  2920.48   76.437  3015.35  108.596  2827.32  107.608   54.865   0.9897   53.125   1.0128 1.740238 1.416031 
1 1 1   10   16    6 o   35.300   0.6679  1205.08   44.683  1381.00   78.868  1121.92   54.226   37.124   1.0622   33.475   0.8099 3.648666 1.335790 
1 1 1   10   16    7 o   40.485   0.7334  1629.47   55.817  1680.65   97.966  1604.87   67.920   40.938   1.1965   40.033   0.8483 0.9056816 1.466719 
1 1 1   10   16    8 o   8.2046   0.8867   74.617   12.729   53.317   21.614   85.929   15.751   7.1464   1.5563   9.2627   0.8502 -2.116300 1.773408 
1 1 1   10   16    9 o   32.606   0.6552  1041.03   40.604  1141.59   70.648  991.427   49.617   33.747   1.0467   31.466   0.7884 2.281527 1.310445 
1 1 1   10   16   10 o   21.464   0.7410  467.534   31.145  356.802   43.848  580.296   44.248   18.861   1.1624   24.067   0.9193 -5.205873 1.481974 
1 1 1   10   16   11 o   73.140   1.2579  5392.08  183.925  5233.06  260.812  5549.39  259.413   72.058   1.8097   74.223   1.7475 -2.165512 2.515752 
1 1 1   10   16   12 o   29.084   0.7564  848.843   43.924  912.796   62.461  786.277   61.780   30.171   1.0351   27.997   1.1033 2.174110 1.512867 
1 1 1   10   16   13 o   52.942   0.8555  2788.83   85.498  2887.95  148.962  2740.13  104.408   53.605   1.3894   52.279   0.9986 1.326691 1.711040 
1 1 1   10   16   14 o   36.974   0.7179  1371.52   49.767  1370.42   87.128  1372.05   60.631   36.944   1.1792   37.005   0.8192 -0.6101227E-01 1.435851 
1 1 1   10   16   15 f   29.336   0.6808  875.016   37.179  831.644   65.106  896.003   45.290   28.771   1.1315   29.902   0.7573 -1.131014 1.361511 
1 1 1   10   16   16 o   47.541   0.9393  2268.07   89.310   0.0000   0.0000  2268.07   89.310  ?   ?    47.541   0.9393      ?      ? 
1 1 1   10   16   17 o   35.777   0.7288  1317.80   48.595  1194.59   83.776  1380.29   59.658   34.453   1.2158   37.100   0.8040 -2.647419 1.457596 
1 1 1   10   16   18 o   30.157   0.6693  904.917   38.032  938.746   66.523  888.491   46.354   30.551   1.0887   29.764   0.7787 0.7871208 1.338548 
1 1 1   10   16   19 o   23.305   0.6382  534.216   28.047  579.499   49.468  512.763   34.049   24.002   1.0305   22.609   0.7530 1.393251 1.276314 
1 1 1   10   16   20 o   27.278   0.6682  752.898   34.246  762.341   41.943  734.015   59.316   27.562   0.7609   26.993   1.0987 0.5684967 1.336466 
1 1 1   10   16   21 o   9.6875   0.8413   91.231   15.567   83.710   19.024  106.473   27.082   9.1161   1.0434   10.259   1.3199 -1.142753 1.682550 
1 1 1   10   16   22 o   29.781   0.6585  876.015   37.314  842.166   45.744  943.324   64.506   28.961   0.7898   30.602   1.0539 -1.641327 1.317011 
1 1 1   10   16   23 o   3.7817   1.0740   7.3845   12.189   12.056   14.640  -3.1689   22.005   3.8757   1.4303   3.6876   1.6025 0.1881032 2.147995 
1 1 1   10   16   24 o   17.944   0.5350  323.031   19.181  342.119   27.710  305.469   26.579   18.453   0.7508   17.435   0.7622 1.017643 1.069904 
1 1 1   10   16   25 o   19.198   0.5315  370.254   20.395  368.188   29.340  372.186   28.371   19.145   0.7663   19.251   0.7368 -0.1069489 1.063069 
1 1 1   10   16   26 o   43.793   0.6376  1932.61   55.823  1871.49   79.093  1993.29   78.800   43.097   0.9176   44.489   0.8856 -1.391808 1.275278 
1 1 1   10   16   27 o   28.882   0.6366  837.309   31.697  833.704   36.497  848.378   63.945   28.815   0.6333   28.948   1.1045 -0.1330757 1.273137 
1 1 1   10   16   28 o   28.721   0.6143  800.517   30.960  768.853   35.684  896.938   62.269   27.667   0.6449   29.775   1.0457 -2.108198 1.228544 
1 1 1   10   16   29 o   23.481   0.6073  535.783   25.141  514.655   29.052  598.792   50.171   22.634   0.6418   24.327   1.0312 -1.692873 1.214567 
1 1 1   10   16   30 o   32.907   0.6594  1085.75   37.347  1078.08   42.942  1109.56   75.668   32.753   0.6555   33.062   1.1443 -0.3085213 1.318808 
1 1 1   10   16   31 o   3.6176   1.0680   0.8767   11.429  -2.9929   13.213   12.381   22.781   2.8018   1.2291   4.4335   1.7468 -1.631720 2.135902 
1 1 1   10   16   32 o   12.781   0.7470  159.031   18.257  144.351   22.312  188.777   31.761   11.946   0.9339   13.617   1.1662 -1.671594 1.494037 
1 1 1   10   16   33 o   6.7855   1.0718   41.265   14.753   20.445   18.118   82.225   25.412   4.6344   1.6043   8.9366   1.4218 -4.302269 2.143643 
1 1 1   10   16   34 o   23.551   0.6770  566.150   29.993  573.128   36.794  552.330   51.782   23.828   0.7721   23.274   1.1124 0.5533257 1.354098 
1 1 1   10   16   35 o   17.146   0.8023  297.302   27.512  297.302   27.512   0.0000   0.0000   17.146   0.8023  ?   ?       ?      ? 
1 1 1   10   16   36 o   9.8611   1.0247   99.307   20.209   99.307   20.209   0.0000   0.0000   9.8611   1.0247  ?   ?       ?      ? 
1 1 1   10   16   37 o   7.6938   1.2197   61.314   18.768   61.314   18.768   0.0000   0.0000   7.6938   1.2197  ?   ?       ?      ? 
1 1 1   10   16   38 o   8.7776   0.9020   78.733   15.834   78.733   15.834   0.0000   0.0000   8.7776   0.9020  ?   ?       ?      ? 
1 1 1   10   16   39 o   6.2784   1.2218   42.507   14.790   42.507   14.790   0.0000   0.0000   6.2784   1.2218  ?   ?       ?      ? 
1 1 1   10   16   40 o   3.4979   1.0820  -2.1280   13.743  -5.9545   17.012   5.0614   23.318   3.0129   1.3537   3.9830   1.6884 -0.9700866 2.164063 
1 1 1   10   16   41 o   7.6472   1.1143   67.591   15.797   72.140   19.387   58.606   27.248   8.2655   1.1728   7.0288   1.8951 1.236698 2.228641 
1 1 1   10   16   42 o   6.4717   1.1685   47.176   14.739   40.614   18.388   58.970   24.652   5.9191   1.5389   7.0244   1.7587 -1.105237 2.336950 
1 1 1   10   16   43 o   3.9797   1.0853  -0.4600   13.183 -17.5140   15.929   36.626   23.489   2.4571   1.1711   5.5022   1.8275 -3.045169 2.170560 
1 1 1   10   16   44 o   4.4576   1.1686   21.620   13.456   22.543   16.429   19.737   23.454   4.4514   1.5284   4.4639   1.7681 -0.1252174E-01 2.337132 
1 1 1   10   16   45 o   5.7010   1.0963   44.240   14.079   56.447   17.158   19.083   24.631   7.0091   1.2707   4.3929   1.7869 2.616182 2.192675 
1 1 1   10   16   46 o   4.5395   1.0707   25.203   11.571   19.951   16.421   30.383   16.306   4.1503   1.5174   4.9286   1.5110 -0.7783251 2.141397 
1 1 1   10   17    0 o   28.165   0.5005  793.702   28.187  815.796   40.272  772.487   39.464   28.549   0.7053   27.781   0.7103 0.7683163 1.000969 
1 1 1   10   17    1 o   14.517   0.6754  210.923   19.610   0.0000   0.0000  210.923   19.610  ?   ?    14.517   0.6754      ?      ? 
1 1 1   10   17    2 o   46.552   0.8987  2170.42   83.670   0.0000   0.0000  2170.42   83.670  ?   ?    46.552   0.8987      ?      ? 
1 1 1   10   17    3 f   29.907   0.7285  895.350   43.576   0.0000   0.0000  895.350   43.576  ?   ?    29.907   0.7285      ?      ? 
1 1 1   10   17    4 o   17.274   0.6855  298.683   23.682   0.0000   0.0000  298.683   23.682  ?   ?    17.274   0.6855      ?      ? 
1 1 1   10   17    5 o   43.406   0.8731  1887.12   75.799   0.0000   0.0000  1887.12   75.799  ?   ?    43.406   0.8731      ?      ? 
1 1 1   10   17    6 o   58.703   1.0504  3454.35  123.320   0.0000   0.0000  3454.35  123.320  ?   ?    58.703   1.0504      ?      ? 
1 1 1   10   17    7 o   31.955   0.7607  1022.45   48.615   0.0000   0.0000  1022.45   48.615  ?   ?    31.955   0.7607      ?      ? 
1 1 1   10   17    8 o   39.767   0.7273  1573.04   54.349  1620.73   95.446  1550.16   66.114   40.193   1.1873   39.340   0.8403 0.8530159 1.454603 
1 1 1   10   17    9 o   21.310   0.6358  461.094   25.029  438.966   44.482  471.345   30.276   20.923   1.0630   21.698   0.6977 -0.7749290 1.271508 
1 1 1   10   17   10 o   39.683   0.7334  1585.78   55.169  1600.45   68.107  1557.77   94.083   39.969   0.8520   39.397   1.1940 0.5716934 1.466856 
1 1 1   10   17   11 f   25.849   0.6570  685.638   31.980  720.835   39.678  620.384   54.025   26.829   0.7394   24.869   1.0862 1.959877 1.313986 
1 1 1   10   17   12 o   40.569   0.7635  1690.29   58.026  1770.81   71.567  1535.79   99.133   42.038   0.8512   39.099   1.2677 2.938042 1.526982 
1 1 1   10   17   13 o   17.556   0.6417  306.763   20.890  315.366   37.604  302.923   25.124   17.724   1.0608   17.389   0.7224 0.3349800 1.283443 
1 1 1   10   17   14 o   25.538   0.6538  659.406   31.033  640.537   54.823  668.304   37.644   25.251   1.0856   25.825   0.7288 -0.5738754 1.307527 
1 1 1   10   17   15 o   60.960   0.9586  3750.20  109.839  3726.83  190.984  3761.75  134.266   60.739   1.5722   61.181   1.0973 -0.4425583 1.917228 
1 1 1   10   17   16 o   13.333   0.6767  183.900   16.875  162.492   28.677  195.240   20.872   12.711   1.1281   13.955   0.7478 -1.244551 1.353450 
1 1 1   10   17   17 o   38.799   0.7427  1531.13   54.047  1463.49   93.435  1565.15   66.258   38.108   1.2259   39.490   0.8389 -1.382240 1.485478 
1 1 1   10   17   18 o   5.0853   1.1260   20.666   11.859   40.724   23.016   13.417   13.837   6.2425   1.7649   3.9281   1.3986 2.314413 2.251901 
1 1 1   10   17   19 o   22.414   0.6386  496.766   26.976  529.300   47.457  481.236   32.788   22.930   1.0348   21.899   0.7486 1.031082 1.277222 
1 1 1   10   17   20 o   19.272   0.6409  360.062   23.524  332.471   28.670  416.909   41.151   18.196   0.7878   20.348   1.0112 -2.152603 1.281844 
1 1 1   10   17   21 o   8.3177   0.9261   65.080   14.613   55.703   17.601   85.885   26.218   7.4292   1.1846   9.2062   1.4239 -1.776947 1.852249 
1 1 1   10   17   22 o   12.607   0.7472  164.136   17.588  171.909   21.632  148.976   30.210   13.078   0.8270   12.136   1.2446 0.9421406 1.494331 
1 1 1   10   17   23 o   15.363   0.6813  237.928   19.820  238.081   24.395  237.630   33.996   15.389   0.7926   15.336   1.1084 0.5297089E-01 1.362592 
1 1 1   10   17   24 o   18.725   0.5267  351.936   19.717  359.163   28.397  345.208   27.398   18.910   0.7508   18.540   0.7389 0.3697338 1.053418 
1 1 1   10   17   25 o   28.159   0.6622  800.651   35.265  803.704   43.379  794.701   60.560   28.275   0.7671   28.044   1.0797 0.2312794 1.324489 
1 1 1   10   17   26 o   12.259   0.6823  144.214   15.067  135.298   17.559  169.111   29.341   11.598   0.7570   12.920   1.1355 -1.322000 1.364659 
1 1 1   10   17   27 o   27.081   0.6358  743.366   29.697  747.013   34.282  732.402   59.441   27.274   0.6285   26.888   1.1053 0.3859959 1.271521 
1 1 1   10   17   28 o   5.9356   1.2831   37.206   14.788   37.206   14.788   0.0000   0.0000   5.9356   1.2831  ?   ?       ?      ? 
1 1 1   10   17   29 o   25.151   0.6272  635.416   31.550  635.416   31.550   0.0000   0.0000   25.151   0.6272  ?   ?       ?      ? 
1 1 1   10   17   30 o   14.981   0.6387  214.696   16.871  202.437   19.428  252.283   34.019   14.188   0.6847   15.774   1.0783 -1.585496 1.277332 
1 1 1   10   17   31 o   9.3145   0.8613   87.611   16.045   87.611   16.045   0.0000   0.0000   9.3145   0.8613  ?   ?       ?      ? 
1 1 1   10   17   32 o   11.719   0.9359  139.017   21.934  139.017   21.934   0.0000   0.0000   11.719   0.9359  ?   ?       ?      ? 
1 1 1   10   17   33 o   7.0412   1.3322   52.505   18.074   52.505   18.074   0.0000   0.0000   7.0412   1.3322  ?   ?       ?      ? 
1 1 1   10   17   34 o   8.4281   1.1538   72.651   19.448   72.651   19.448   0.0000   0.0000   8.4281   1.1538  ?   ?       ?      ? 
1 1 1   10   17   35 o   14.463   0.8313  211.941   24.046  211.941   24.046   0.0000   0.0000   14.463   0.8313  ?   ?       ?      ? 
1 1 1   10   17   36 o   8.6946   1.1347   77.858   19.731   77.858   19.731   0.0000   0.0000   8.6946   1.1347  ?   ?       ?      ? 
1 1 1   10   17   37 o   10.297   0.8070  109.731   14.574  109.908   16.981  109.236   28.396   10.395   0.8168   10.200   1.3920 0.1949873 1.613991 
1 1 1   10   17   38 o   7.0563   1.0703   66.599   13.480   79.250   15.528   27.901   27.158   8.7987   0.8824   5.3138   1.9502 3.484965 2.140504 
1 1 1   10   17   39 o   3.8892   1.0328   12.497   11.676   20.771   13.627 -10.3621   22.650   4.4137   1.3859   3.3648   1.5317 1.048959 2.065640 
1 1 1   10   17   40 o   10.676   0.8905  124.405   17.599  131.633   21.643  110.296   30.236   11.276   0.9597   10.076   1.5004 1.199668 1.781072 
1 1 1   10   17   41 o   5.0815   1.1882   26.419   13.971   17.678   17.677   40.967   22.805   4.2605   1.5719   5.9025   1.7822 -1.641988 2.376302 
1 1 1   10   17   42 o   13.351   0.7243  180.618   18.696  158.568   23.138  222.096   31.734   12.287   0.9416   14.415   1.1007 -2.128290 1.448524 
1 1 1   10   17   43 o   4.6818   1.5335   25.257   16.560   25.257   16.560   0.0000   0.0000   4.6818   1.5335  ?   ?       ?      ? 
1 1 1   10   17   44 o   7.5955   1.0214   61.325   14.699   43.615   18.026   96.470   25.395   6.0071   1.5039   9.1839   1.3826 -3.176874 2.042804 
1 1 1   10   17   45 o   5.8611   1.1749   42.686   13.764   39.147   16.754   50.033   24.142   5.6397   1.4702   6.0825   1.8330 -0.4427600 2.349783 
1 1 1   10   18    0 o   39.429   0.6868  1516.21   51.126  1682.54   90.408  1438.01   61.990   40.965   1.1035   37.894   0.8180 3.071030 1.373583 
1 1 1   10   18    1 o   28.955   0.6077  803.875   33.116  944.819   59.585  740.885   39.834   30.706   0.9702   27.203   0.7322 3.503111 1.215491 
1 1 1   10   18    2 o   23.169   0.6057  530.404   25.965  556.753   47.160  518.943   31.104   23.570   1.0004   22.769   0.6830 0.8010750 1.211369 
1 1 1   10   18    3 o   51.862   0.8326  2663.75   81.302  2798.66  142.868  2599.14   98.872   52.795   1.3530   50.929   0.9707 1.866600 1.665226 
1 1 1   10   18    4 o   85.847   0.9996  7403.02  171.629  7471.88  243.327  7334.85  242.118   86.245   1.4107   85.449   1.4167 0.7961807 1.999279 
1 1 1   10   18    5 o   62.183   0.7790  3877.61   96.850  4010.84  137.667  3747.05  136.275   63.243   1.0884   61.124   1.1148 2.119289 1.557975 
1 1 1   10   18    6 o   23.714   0.5057  562.541   23.967  576.911   34.671  549.391   33.167   24.004   0.7222   23.425   0.7080 0.5789242 1.011321 
1 1 1   10   18    7 o   45.239   0.7680  2021.78   65.549  2145.33  114.963  1962.26   79.790   46.227   1.2435   44.252   0.9015 1.975266 1.535901 
1 1 1   10   18    8 o   19.869   0.6124  387.986   22.725  416.563   40.767  375.102   27.373   20.384   1.0000   19.355   0.7071 1.028574 1.224739 
1 1 1   10   18    9 o   16.261   0.7173  265.722   23.229  258.359   34.193  272.032   31.655   16.049   1.0652   16.473   0.9608 -0.4238262 1.434514 
1 1 1   10   18   10 o   45.072   0.9016  2041.20   81.260  2048.43  116.229  2034.28  113.651   45.148   1.2872   44.996   1.2629 0.1520615 1.803260 
1 1 1   10   18   11 o   15.261   0.7464  235.227   22.643  211.884   32.656  256.841   31.423   14.524   1.1242   15.999   0.9820 -1.475178 1.492737 
1 1 1   10   18   12 o   37.195   0.8249  1391.14   61.337  1374.86   87.663  1406.75   85.852   36.978   1.1853   37.411   1.1474 -0.4328537 1.649715 
1 1 1   10   18   13 o   7.2701   0.9272   50.228   12.257   65.232   22.797   44.127   14.537   7.9136   1.4952   6.6266   1.0968 1.286982 1.854363 
1 1 1   10   18   14 o   37.816   0.7200  1430.74   51.114  1453.55   89.620  1419.74   62.228   38.009   1.1789   37.623   0.8270 0.3863411 1.440074 
1 1 1   10   18   15 o   5.5977   1.1192   31.615   12.679   36.272   21.276   29.050   15.788   5.9149   1.7050   5.2805   1.4504 0.6343718 2.238481 
1 1 1   10   18   16 o   19.602   0.6341  379.389   23.285  404.591   41.453  367.771   28.145   20.056   1.0335   19.149   0.7349 0.9066544 1.268115 
1 1 1   10   18   17 o   32.536   0.6972  1076.64   42.334  1030.99   73.910  1098.93   51.646   31.982   1.1555   33.090   0.7804 -1.108253 1.394342 
1 1 1   10   18   18 o   6.2936   1.1010   41.557   12.460   40.260   25.015   41.984   14.369   6.2345   1.8629   6.3526   1.1742 -0.1180682 2.202097 
1 1 1   10   18   19 f   11.698   0.7336  129.672   15.757  158.560   29.918  118.583   18.536   12.532   1.1936   10.863   0.8531 1.669242 1.467177 
1 1 1   10   18   20 f   16.013   0.7916  259.572   25.182  224.581   35.518  294.935   35.707   14.915   1.1907   17.111   1.0434 -2.196010 1.583118 
1 1 1   10   18   21 o   20.849   0.6419  430.663   25.473  416.124   31.272  459.327   43.909   20.353   0.7682   21.346   1.0285 -0.9924850 1.283774 
1 1 1   10   18   22 o   22.247   0.6378  488.633   27.006  468.100   33.097  529.538   46.714   21.582   0.7668   22.912   1.0194 -1.329344 1.275615 
1 1 1   10   18   23 o   25.236   0.6289  619.618   30.480  570.280   37.514  715.448   52.282   23.823   0.7873   26.649   0.9809 -2.825388 1.257834 
1 1 1   10   18   24 o   12.502   0.5806  157.220   14.479  157.816   21.268  156.705   19.767   12.521   0.8493   12.482   0.7918 0.3880787E-01 1.161150 
1 1 1   10   18   25 o   24.096   0.6280  579.891   25.680  575.149   29.324  595.491   53.190   23.937   0.6125   24.255   1.0965 -0.3185387 1.255950 
1 1 1   10   18   26 o   8.9274   0.8348   81.195   13.323   81.590   15.689   80.174   25.227   8.9962   0.8720   8.8586   1.4239 0.1376848 1.669657 
1 1 1   10   18   27 o   19.862   0.6269  396.200   24.903  396.200   24.903   0.0000   0.0000   19.862   0.6269  ?   ?       ?      ? 
1 1 1   10   18   28 o   10.099   0.8413  102.812   16.992  102.812   16.992   0.0000   0.0000   10.099   0.8413  ?   ?       ?      ? 
1 1 1   10   18   29 o   5.0679   1.4195   27.054   14.961   27.054   14.961   0.0000   0.0000   5.0679   1.4195  ?   ?       ?      ? 
1 1 1   10   18   30 o   19.677   0.6335  389.241   24.931  389.241   24.931   0.0000   0.0000   19.677   0.6335  ?   ?       ?      ? 
1 1 1   10   18   31 o   12.451   0.7271  156.162   18.106  156.162   18.106   0.0000   0.0000   12.451   0.7271  ?   ?       ?      ? 
1 1 1   10   18   32 o   37.207   0.8430  1399.66   62.734  1399.66   62.734   0.0000   0.0000   37.207   0.8430  ?   ?       ?      ? 
1 1 1   10   18   33 o   9.1924   1.0195   95.712   16.321  108.250   20.024   70.890   28.174   10.323   0.9698   8.0616   1.7937 2.261784 2.039061 
1 1 1   10   18   34 o   18.593   0.6961  356.087   24.069  363.736   29.301  340.217   42.203   18.967   0.7724   18.219   1.1582 0.7477684 1.392135 
1 1 1   10   18   35 o   25.188   0.6850  653.345   32.081  663.504   38.992  632.060   56.440   25.593   0.7618   24.784   1.1386 0.8091202 1.369971 
1 1 1   10   18   36 o   17.284   0.7019  308.510   22.598  312.885   27.504  299.422   39.642   17.553   0.7835   17.015   1.1649 0.5381470 1.403849 
1 1 1   10   18   37 o   7.6675   1.0657   71.983   13.548   80.022   15.643   47.844   27.106   8.8457   0.8842   6.4893   1.9393 2.356431 2.131318 
1 1 1   10   18   38 o   18.448   0.6545  350.427   20.645  351.084   23.744  348.393   41.793   18.615   0.6378   18.282   1.1430 0.3330517 1.308913 
1 1 1   10   18   39 o   14.672   0.7078  217.821   19.829  205.854   24.357  241.335   34.144   14.157   0.8603   15.187   1.1241 -1.030209 1.415504 
1 1 1   10   18   40 o   17.372   0.7070  316.930   23.000  321.559   28.164  307.660   39.855   17.694   0.7958   17.050   1.1688 0.6444302 1.413993 
1 1 1   10   18   41 o   6.1009   1.1879   43.389   14.385   41.204   17.646   47.718   24.837   5.9643   1.4850   6.2375   1.8546 -0.2731872 2.375865 
1 1 1   10   18   42 o   11.256   0.8389  140.182   17.393  145.838   21.223  128.614   30.353   11.795   0.8997   10.717   1.4161 1.077458 1.677741 
1 1 1   10   18   43 o   15.096   0.7052  232.302   20.341  206.789   24.802  284.708   35.548   13.996   0.8861   16.196   1.0974 -2.199951 1.410497 
1 1 1   10   18   44 o   11.188   0.8488  145.211   17.305  156.812   21.275  122.533   29.746   12.150   0.8755   10.227   1.4544 1.923734 1.697540 
1 1 1   10   19    0 o   30.470   0.5120  929.065   31.180  977.383   44.651  883.081   43.559   31.243   0.7146   29.697   0.7334 1.546482 1.023961 
1 1 1   10   19    1 o   57.125   0.7222  3271.56   82.509  3306.66  117.375  3237.27  116.007   57.428   1.0219   56.823   1.0208 0.6055679 1.444417 
1 1 1   10   19    2 o   25.312   0.4958  641.206   25.078  647.942   36.294  635.052   34.692   25.438   0.7134   25.185   0.6887 0.2532101 0.9915991 
1 1 1   10   19    3 o   39.282   0.5870  1544.89   46.095  1609.07   66.022  1483.84   64.386   40.078   0.8237   38.486   0.8365 1.592201 1.173936 
1 1 1   10   19    4 o   38.035   0.5750  1448.22   43.714  1516.85   62.591  1382.88   61.078   38.914   0.8042   37.155   0.8219 1.759583 1.149933 
1 1 1   10   19    5 o   37.479   0.5739  1406.10   42.969  1500.71   61.608  1316.48   59.959   38.707   0.7958   36.251   0.8270 2.456009 1.147721 
1 1 1   10   19    6 o   22.718   0.4980  515.655   22.602  547.324   32.831  487.126   31.161   23.379   0.7021   22.056   0.7064 1.323326 0.9959965 
1 1 1   10   19    7 o   7.4213   0.7067   55.718   10.336   52.108   15.733   58.460   13.710   7.2059   1.0917   7.6368   0.8976 -0.4309287 1.413342 
1 1 1   10   19    8 o   21.733   0.5033  472.272   21.855  493.875   31.765  452.855   30.116   22.204   0.7153   21.262   0.7082 0.9417305 1.006578 
1 1 1   10   19    9 o   58.547   0.9173  3460.29  101.797  3484.04  125.614  3414.84  173.753   58.900   1.0663   58.193   1.4929 0.7067108 1.834610 
1 1 1   10   19   10 o   31.209   0.6502  967.150   38.992  941.947   48.504  1013.19   65.559   30.653   0.7912   31.764   1.0320 -1.110785 1.300344 
1 1 1   10   19   11 o   24.921   0.6205  614.747   29.744  593.946   36.987  652.822   50.041   24.342   0.7597   25.500   0.9812 -1.157759 1.240951 
1 1 1   10   19   12 o   51.074   0.9758  2630.23   99.671  2670.80  141.904  2590.72  140.027   51.463   1.3787   50.685   1.3813 0.7783012 1.951635 
1 1 1   10   19   13 o   16.941   0.6702  303.422   20.464  251.631   36.453  327.252   24.727   15.812   1.1527   18.070   0.6842 -2.257716 1.340495 
1 1 1   10   19   14 o   32.693   0.6737  1061.61   41.404  1110.47   72.898  1038.35   50.306   33.216   1.0973   32.170   0.7819 1.045441 1.347397 
1 1 1   10   19   15 o   16.853   0.6363  280.292   20.215  300.404   35.588  270.712   24.561   17.279   1.0298   16.427   0.7476 0.8521652 1.272587 
1 1 1   10   19   16 o   21.446   0.7268  461.459   31.173   0.0000   0.0000  461.459   31.173  ?   ?    21.446   0.7268      ?      ? 
1 1 1   10   19   17 o   41.648   0.8708  1743.41   72.535   0.0000   0.0000  1743.41   72.535  ?   ?    41.648   0.8708      ?      ? 
1 1 1   10   19   18 f   14.994   0.7448  225.654   22.337   0.0000   0.0000  225.654   22.337  ?   ?    14.994   0.7448      ?      ? 
1 1 1   10   19   19 o   25.982   0.7471  677.709   38.824   0.0000   0.0000  677.709   38.824  ?   ?    25.982   0.7471      ?      ? 
1 1 1   10   19   20 o   20.114   1.0531  408.187   42.367   0.0000   0.0000  408.187   42.367  ?   ?    20.114   1.0531      ?      ? 
1 1 1   10   19   21 o   24.642   0.6280  596.172   29.655  561.572   36.531  663.034   50.782   23.639   0.7727   25.645   0.9901 -2.006119 1.255920 
1 1 1   10   19   22 o   26.935   0.6655  742.125   33.688  766.184   41.502  695.653   57.681   27.619   0.7513   26.252   1.0986 1.367483 1.330966 
1 1 1   10   19   23 o   16.548   0.6357  282.979   18.083  290.138   20.954  262.089   35.792   17.002   0.6162   16.094   1.1120 0.9085579 1.271305 
1 1 1   10   19   24 o   19.083   0.6179  365.575   23.582  365.575   23.582   0.0000   0.0000   19.083   0.6179  ?   ?       ?      ? 
1 1 1   10   19   25 f   22.749   0.6089  519.560   27.702  519.560   27.702   0.0000   0.0000   22.749   0.6089  ?   ?       ?      ? 
1 1 1   10   19   26 o   6.1684   1.2472   40.042   14.857   40.042   14.857   0.0000   0.0000   6.1684   1.2472  ?   ?       ?      ? 
1 1 1   10   19   27 o   7.8936   1.0020   63.024   15.819   63.024   15.819   0.0000   0.0000   7.8936   1.0020  ?   ?       ?      ? 
1 1 1   10   19   28 o   10.064   0.8485  102.161   17.079  102.161   17.079   0.0000   0.0000   10.064   0.8485  ?   ?       ?      ? 
1 1 1   10   19   29 o   23.211   0.6236  541.488   28.951  541.488   28.951   0.0000   0.0000   23.211   0.6236  ?   ?       ?      ? 
1 1 1   10   19   30 o   4.7297   1.1369   21.933   12.058   23.964   13.960   15.966   23.929   4.7791   1.3821   4.6803   1.8056 0.9878302E-01 2.273829 
1 1 1   10   19   31 o   15.696   0.6901  238.959   20.711  215.097   25.284  287.623   36.108   14.582   0.8670   16.810   1.0740 -2.228454 1.380271 
1 1 1   10   19   32 o   6.7695   1.0572   42.466   14.281   23.967   17.625   77.826   24.368   4.8572   1.5816   8.6818   1.4034 -3.824533 2.114457 
1 1 1   10   19   33 o   10.726   0.8259  115.273   17.008  108.917   21.023  127.316   28.936   10.339   1.0167   11.113   1.3020 -0.7734842 1.651876 
1 1 1   10   19   34 o   9.1998   0.9247   87.649   16.038   87.399   19.664   88.147   27.715   9.2357   1.0646   9.1638   1.5122 0.7194901E-01 1.849340 
1 1 1   10   19   35 o   6.4105   1.1577   46.190   14.434   48.769   17.654   40.990   25.069   6.7230   1.3597   6.0981   1.8741 0.6249652 2.315362 
1 1 1   10   19   36 o   13.510   0.7595  189.316   19.206  191.212   23.463  185.466   33.438   13.689   0.8570   13.330   1.2542 0.3586893 1.519062 
1 1 1   10   19   37 o   4.4147   1.1116   19.527   12.094   23.475   14.086   8.4555   23.590   4.6607   1.3991   4.1686   1.7277 0.4921060 2.223179 
1 1 1   10   19   38 o   4.1239   1.0575   11.962   13.656   29.297   16.938 -20.2359   23.085   5.1443   1.5320   3.1035   1.4582 2.040756 2.115070 
1 1 1   10   19   39 o   5.9597   1.1975   40.822   14.631   40.999   18.352   40.512   24.238   6.0124   1.5242   5.9070   1.8473 0.1053214 2.394933 
1 1 1   10   19   40 o   6.7923   1.1059   48.665   14.380   34.917   17.687   75.467   24.697   5.4924   1.5452   8.0922   1.5827 -2.599773 2.211894 
1 1 1   10   19   41 o   9.2787   0.8910   92.429   15.639   89.090   19.133   99.151   27.148   9.1527   1.0452   9.4046   1.4433 -0.2518606 1.782045 
1 1 1   10   19   42 o   16.554   0.7316  300.331   22.355  313.939   27.337  272.858   38.841   17.365   0.7871   15.743   1.2336 1.622027 1.463300 
1 1 1   10   19   43 o   5.1777   1.1959   31.767   13.636   27.209   16.708   40.861   23.599   4.7526   1.5394   5.6027   1.8304 -0.8501735 2.391699 
1 1 1   10   19   44 o   4.3958   1.1694   19.716   13.508   11.878   16.572   35.231   23.316   3.6500   1.4725   5.1415   1.8171 -1.491481 2.338804 
1 1 1   10   20    0 o   30.608   0.5119  937.373   31.314  988.070   44.964  889.633   43.634   31.411   0.7157   29.804   0.7320 1.606701 1.023780 
1 1 1   10   20    1 o   30.135   0.5125  908.893   30.879  934.552   44.382  884.818   42.989   30.547   0.7265   29.723   0.7232 0.8237267 1.025028 
1 1 1   10   20    2 o   43.745   0.6158  1916.94   53.832  2027.59   77.057  1811.46   75.235   44.979   0.8566   42.511   0.8849 2.467922 1.231571 
1 1 1   10   20    3 o   46.810   0.6412  2195.84   59.991  2301.50   85.799  2094.78   83.912   47.912   0.8954   45.707   0.9179 2.205322 1.282303 
1 1 1   10   20    4 o   35.593   0.5582  1269.08   39.721  1288.07   57.059  1251.22   55.328   35.851   0.7958   35.335   0.7829 0.5152969 1.116335 
1 1 1   10   20    5 o   31.601   0.5349  1000.05   33.789  1020.97   48.753  980.721   46.871   31.918   0.7637   31.284   0.7491 0.6341515 1.069784 
1 1 1   10   20    6 o   20.487   0.4948  420.370   20.231  422.691   29.617  418.339   27.701   20.539   0.7210   20.435   0.6778 0.1036320 0.9895460 
1 1 1   10   20    7 o   25.712   0.5086  660.892   26.124  698.958   38.046  626.933   35.935   26.411   0.7203   25.013   0.7183 1.397615 1.017237 
1 1 1   10   20    8 o   10.315   0.5772  105.356   11.820  124.954   17.795   89.882   15.813   11.164   0.7970   9.4671   0.8351 1.696644 1.154418 
1 1 1   10   20    9 o   13.327   0.6408  181.442   16.457  191.559   21.006  165.364   26.481   13.823   0.7598   12.830   1.0320 0.9933414 1.281522 
1 1 1   10   20   10 o   33.853   0.6656  1138.10   43.330  1106.24   53.921  1196.16   72.797   33.210   0.8118   34.497   1.0551 -1.287277 1.331298 
1 1 1   10   20   11 o   15.971   0.6113  252.626   19.004  241.975   24.014  270.477   31.089   15.532   0.7730   16.409   0.9473 -0.8769827 1.222676 
1 1 1   10   20   12 o   27.136   0.6300  724.258   32.181  784.581   56.949  695.960   39.005   27.931   1.0195   26.342   0.7404 1.589424 1.259939 
1 1 1   10   20   13 o   40.687   0.7481  1669.12   56.977  1658.14   99.861  1674.42   69.378   40.541   1.2316   40.833   0.8495 -0.2928505 1.496182 
1 1 1   10   20   14 o   13.845   0.6423  185.192   16.901  216.480   29.744  170.273   20.539   14.666   1.0140   13.024   0.7885 1.642606 1.284543 
1 1 1   10   20   15 o   19.348   0.5211  376.554   20.121  356.589   28.896  395.348   28.035   18.847   0.7666   19.850   0.7062 -1.003725 1.042294 
1 1 1   10   20   16 o   39.086   0.7353  1536.23   53.863  1545.53   94.474  1531.75   65.562   39.125   1.2073   39.046   0.8395 0.7815933E-01 1.470546 
1 1 1   10   20   17 o   19.405   0.6587  385.762   23.837  358.867   41.349  399.149   29.172   18.868   1.0958   19.943   0.7314 -1.075092 1.317424 
1 1 1   10   20   18 o   3.9932   1.4720   12.885   15.496   0.0000   0.0000   12.885   15.496  ?   ?    3.9932   1.4720      ?      ? 
1 1 1   10   20   19 o   39.577   0.8533  1575.88   67.543   0.0000   0.0000  1575.88   67.543  ?   ?    39.577   0.8533      ?      ? 
1 1 1   10   20   20 o   29.086   1.0750  853.716   62.537   0.0000   0.0000  853.716   62.537  ?   ?    29.086   1.0750      ?      ? 
1 1 1   10   20   21 o   24.818   1.0649  621.694   52.858  621.694   52.858   0.0000   0.0000   24.818   1.0649  ?   ?       ?      ? 
1 1 1   10   20   22 o   8.9772   1.3483   82.052   24.208   82.052   24.208   0.0000   0.0000   8.9772   1.3483  ?   ?       ?      ? 
1 1 1   10   20   23 o   19.319   1.0479  377.443   40.490  377.443   40.490   0.0000   0.0000   19.319   1.0479  ?   ?       ?      ? 
1 1 1   10   20   24 o   14.908   1.0956  225.133   32.667  225.133   32.667   0.0000   0.0000   14.908   1.0956  ?   ?       ?      ? 
1 1 1   10   20   25 o   7.4527   1.6904   59.454   24.618   59.454   24.618   0.0000   0.0000   7.4527   1.6904  ?   ?       ?      ? 
1 1 1   10   20   26 o   19.197   0.8097  374.053   31.086  371.266   43.719  376.902   44.208   19.125   1.1430   19.269   1.1472 -0.1435642 1.619365 
1 1 1   10   20   27 o   13.355   0.9977  181.755   26.445  175.912   35.052  189.474   40.290   13.124   1.3354   13.587   1.4827 -0.4634571 1.995430 
1 1 1   10   20   28 o   3.2899   0.9753  -1.1721   11.925   11.049   14.404 -27.7990   21.261   3.7651   1.4129   2.8147   1.3447 0.9503472 1.950536 
1 1 1   10   20   29 o   11.238   0.7727  134.196   15.086  141.008   17.713  116.202   28.790   11.829   0.7487   10.647   1.3520 1.182293 1.545484 
1 1 1   10   20   30 o   11.530   0.7543  135.037   15.083  134.786   17.438  135.783   30.055   11.559   0.7543   11.502   1.3066 0.5719948E-01 1.508670 
1 1 1   10   20   31 o   12.719   0.8708  167.037   21.799  132.490   30.590  202.680   31.071   11.342   1.3485   14.097   1.1021 -2.754435 1.741591 
1 1 1   10   20   32 o   8.6106   1.1256   81.180   18.515   49.300   26.049  113.731   26.322   6.7051   1.8713   10.516   1.2515 -3.810988 2.251240 
1 1 1   10   20   33 o   5.0116   1.2057   21.577   16.041   1.5387   22.715   41.514   22.657   3.8679   1.6538   6.1552   1.7549 -2.287312 2.411374 
1 1 1   10   20   34 o   9.6398   0.8978   98.427   16.178  102.282   19.915   90.947   27.742   9.9929   0.9964   9.2867   1.4936 0.7061977 1.795514 
1 1 1   10   20   35 o   5.0605   1.2261   25.151   14.321   22.058   17.571   31.271   24.717   4.6564   1.5808   5.4646   1.8748 -0.8082180 2.452296 
1 1 1   10   20   36 o   9.0178   0.8687   81.005   13.594   76.961   15.571   93.966   27.874   8.6631   0.8987   9.3725   1.4870 -0.7093344 1.737496 
1 1 1   10   20   37 o   3.2512   1.0047  -0.0267   11.011   0.2865   12.759  -0.9408   21.795   2.8740   1.2344   3.6285   1.5855 -0.7545056 2.009360 
1 1 1   10   20   38 o   5.6538   1.1172   34.915   12.085   33.569   14.106   38.630   23.430   5.5106   1.3008   5.7971   1.8168 -0.2865281 2.234471 
1 1 1   10   20   39 o   12.360   0.7777  162.958   17.952  165.958   21.972  156.934   31.136   12.659   0.8679   12.060   1.2908 0.5981674 1.555451 
1 1 1   10   20   40 o   6.8325   1.0959   58.078   14.515   67.150   17.889   40.595   24.834   7.9106   1.1307   5.7545   1.8776 2.156110 2.191743 
1 1 1   10   20   41 o   11.348   0.8007  138.587   17.097  137.419   20.945  140.919   29.599   11.423   0.9168   11.273   1.3129 0.1504536 1.601302 
1 1 1   10   20   42 o   6.5638   1.1295   49.771   14.113   41.858   17.297   65.527   24.407   5.9030   1.4706   7.2247   1.7149 -1.321724 2.259052 
1 1 1   10   20   43 o   3.9809   1.1123   12.910   12.712   5.4791   15.658   27.283   21.775   3.2598   1.3828   4.7020   1.7426 -1.442163 2.224595 
1 1 1   10   21    0 o   52.395   0.6819  2754.99   71.452  2780.92  101.735  2729.75  100.376   52.638   0.9664   52.152   0.9623 0.4857635 1.363796 
1 1 1   10   21    1 o   21.503   0.4753  463.051   20.408  466.105   29.746  460.336   28.052   21.569   0.6896   21.437   0.6543 0.1318951 0.9505625 
1 1 1   10   21    2 o   26.933   0.4981  724.779   26.784  787.013   38.964  669.028   36.878   28.027   0.6951   25.839   0.7136 2.187412 0.9962025 
1 1 1   10   21    3 o   88.311   1.0277  7864.94  181.500  8008.50  257.798  7723.86  255.577   89.113   1.4465   87.508   1.4603 1.605042 2.055421 
1 1 1   10   21    4 o   6.9479   0.7342   52.240   9.3331   36.649   14.341   63.697   12.293   5.9245   1.2496   7.9712   0.7711 -2.046704 1.468363 
1 1 1   10   21    5 o   19.988   0.4847  399.321   19.343  417.323   28.357  383.655   26.453   20.407   0.6948   19.568   0.6759 0.8394375 0.9693112 
1 1 1   10   21    6 o   13.449   0.5134  181.084   13.729  183.209   20.607  179.388   18.410   13.518   0.7622   13.379   0.6880 0.1384954 1.026808 
1 1 1   10   21    7 o   12.746   0.5200  161.548   13.195  177.291   19.845  149.072   17.666   13.298   0.7462   12.194   0.7244 1.103216 1.039931 
1 1 1   10   21    8 o   19.350   0.4952  374.414   19.124  389.126   28.177  361.849   26.040   19.701   0.7151   19.000   0.6853 0.7010498 0.9904480 
1 1 1   10   21    9 o   19.825   0.5946  393.659   22.872  391.028   28.977  398.008   37.252   19.746   0.7337   19.903   0.9358 -0.1574745 1.189175 
1 1 1   10   21   10 o   20.648   0.5908  419.458   23.748  393.090   29.903  464.490   39.079   19.794   0.7554   21.501   0.9087 -1.707108 1.181688 
1 1 1   10   21   11 o   7.8286   0.7996   61.293   12.314   59.296   15.914   64.273   19.438   7.6756   1.0367   7.9816   1.2177 -0.3059850 1.599198 
1 1 1   10   21   12 o   18.738   0.6229  350.935   21.816  358.248   38.610  347.505   26.442   18.865   1.0233   18.612   0.7104 0.2530727 1.245726 
1 1 1   10   21   13 o   9.5958   0.7583   92.445   13.482   93.713   24.207   91.875   16.232   9.6296   1.2569   9.5620   0.8488 0.6759453E-01 1.516661 
1 1 1   10   21   14 o   17.576   0.6678  323.970   21.701  273.706   37.154  349.996   26.735   16.475   1.1276   18.677   0.7157 -2.201725 1.335589 
1 1 1   10   21   15 o   53.150   0.7091  2844.02   75.373  2833.62  107.167  2854.19  106.028   53.051   1.0100   53.249   0.9956 -0.1973763 1.418222 
1 1 1   10   21   16 o   7.4507   1.1842   59.033   17.260   50.878   24.564   66.985   24.257   6.9229   1.7679   7.9785   1.5760 -1.055655 2.368397 
1 1 1   10   21   17 o   30.267   0.7770  926.459   46.969  887.463   67.226  963.646   65.649   29.634   1.1343   30.900   1.0623 -1.265631 1.554045 
1 1 1   10   21   18 o   24.108   0.7445  586.662   35.878  582.646   51.489  590.452   50.021   24.024   1.0716   24.192   1.0338 -0.1683044 1.488997 
1 1 1   10   21   19 o   5.5745   1.2609   30.127   16.523   43.105   23.422   17.270   23.313   6.3905   1.7712   4.7585   1.7951 1.632022 2.521823 
1 1 1   10   21   20 o   29.415   0.7677  869.930   45.164  869.930   45.164   0.0000   0.0000   29.415   0.7677  ?   ?       ?      ? 
1 1 1   10   21   21 o   24.907   0.6130  622.736   30.537  622.736   30.537   0.0000   0.0000   24.907   0.6130  ?   ?       ?      ? 
1 1 1   10   21   22 o   7.1938   0.9456   52.236   13.605   52.236   13.605   0.0000   0.0000   7.1938   0.9456  ?   ?       ?      ? 
1 1 1   10   21   23 o   10.409   0.7578  109.027   15.776  109.027   15.776   0.0000   0.0000   10.409   0.7578  ?   ?       ?      ? 
1 1 1   10   21   24 o   13.891   0.6719  193.928   18.665  193.928   18.665   0.0000   0.0000   13.891   0.6719  ?   ?       ?      ? 
1 1 1   10   21   25 o   25.868   0.7778  678.569   40.209  680.247   55.858  676.765   57.926   25.908   1.0780   25.828   1.1214 0.8044243E-01 1.555511 
1 1 1   10   21   26 o   9.0772   1.1831   87.500   20.676   83.230   28.652   92.140   29.867   8.8382   1.6823   9.3162   1.6640 -0.4779119 2.366265 
1 1 1   10   21   27 o   11.676   1.0776  141.003   24.840  143.743   32.820  137.329   38.005   11.840   1.3860   11.513   1.6505 0.3266859 2.155289 
1 1 1   10   21   28 o   12.050   1.0711  146.746   25.460  117.619   33.638  185.812   38.957   10.663   1.5773   13.437   1.4496 -2.774065 2.142270 
1 1 1   10   21   29 f   14.874   0.8687  225.625   25.566  183.697   35.021  273.461   37.408   13.377   1.3090   16.372   1.1425 -2.994915 1.737455 
1 1 1   10   21   30 o   11.684   0.8811  140.594   20.435  120.803   28.829  160.579   28.970   10.834   1.3305   12.535   1.1556 -1.700667 1.762273 
1 1 1   10   21   31 o   10.890   0.9407  122.486   20.472  126.520   28.752  118.337   29.157   11.080   1.2975   10.699   1.3625 0.3806276 1.881467 
1 1 1   10   21   32 o   8.4544   1.1166   77.934   18.146   51.451   25.423  105.440   25.909   6.8150   1.8276   10.094   1.2834 -3.278975 2.233227 
1 1 1   10   21   33 o   13.940   0.8319  201.484   23.105  217.572   32.358  184.748   33.003   14.533   1.1133   13.346   1.2364 1.186514 1.663750 
1 1 1   10   21   34 o   9.6608   1.0358  100.769   19.256  116.184   26.876   84.510   27.601   10.552   1.2735   8.7696   1.6338 1.782238 2.071517 
1 1 1   10   21   35 o   8.3776   1.0184   78.431   15.482   84.243   19.185   67.578   26.216   9.0205   1.0634   7.7346   1.7372 1.285874 2.036809 
1 1 1   10   21   36 o   3.5319   1.0216  -1.4181   10.931  -9.7488   12.827   20.677   20.889   2.4151   1.1187   4.6488   1.7097 -2.233739 2.043190 
1 1 1   10   21   37 o   4.1097   1.0319   4.5244   11.095  -7.8900   13.030   37.247   21.155   2.5057   1.1486   5.7137   1.7145 -3.208009 2.063718 
1 1 1   10   21   38 o   7.4949   0.9852   62.278   12.487   62.573   14.453   61.407   24.794   7.7584   0.9315   7.2313   1.7362 0.5271249 1.970325 
1 1 1   10   21   39 o   3.8999   1.1115   10.614   12.821   7.2681   15.891   16.853   21.700   3.4769   1.4272   4.3229   1.7044 -0.8460031 2.222983 
1 1 1   10   21   40 o   6.6379   0.9794   50.437   12.555   52.658   18.488   48.536   17.104   6.7598   1.4130   6.5159   1.3566 0.2438807 1.958820 
1 1 1   10   21   41 o   4.8727   1.0847   28.482   11.800   27.785   17.043   29.123   16.353   4.8175   1.5542   4.9280   1.5135 -0.1105552 2.169372 
1 1 1   10   21   42 o   2.8422   0.9152  -8.5264   12.269   3.9900   15.379 -30.4422   20.350   3.1771   1.3597   2.5073   1.2254 0.6698267 1.830395 
1 1 1   10   22    0 o   40.384   0.5770  1635.46   46.599  1662.83   66.638  1609.27   65.187   40.714   0.8184   40.054   0.8137 0.6602783 1.154086 
1 1 1   10   22    1 o   20.845   0.4710  434.957   19.611  444.308   28.550  426.603   26.983   21.056   0.6780   20.633   0.6539 0.4222164 0.9419037 
1 1 1   10   22    2 o   18.507   0.4699  342.118   17.345  357.869   25.683  328.910   23.518   18.896   0.6796   18.117   0.6490 0.7789040 0.9397193 
1 1 1   10   22    3 o   12.655   0.4918  159.115   12.381  174.059   18.740  147.541   16.492   13.176   0.7111   12.133   0.6797 1.043829 0.9836814 
1 1 1   10   22    4 o   20.678   0.4806  428.348   19.819  431.990   29.226  425.247   26.967   20.758   0.7040   20.599   0.6546 0.1590805 0.9612850 
1 1 1   10   22    5 o   7.9764   0.6125   63.639   9.6257   65.262   15.043   62.514   12.526   8.0596   0.9332   7.8932   0.7935 0.1663961 1.224935 
1 1 1   10   22    6 o   25.357   0.5010  643.505   25.373  668.128   37.108  621.887   34.771   25.811   0.7189   24.904   0.6981 0.9071369 1.002044 
1 1 1   10   22    7 o   23.266   0.4957  540.492   23.017  583.138   33.894  503.994   31.356   24.114   0.7028   22.418   0.6993 1.695694 0.9914606 
1 1 1   10   22    8 o   26.007   0.6088  672.937   30.632  654.699   38.450  704.619   50.678   25.543   0.7526   26.471   0.9572 -0.9280491 1.217688 
1 1 1   10   22    9 o   13.703   0.6469  190.851   16.944  196.174   21.224  181.498   28.136   13.981   0.7591   13.426   1.0479 0.5551567 1.293899 
1 1 1   10   22   10 o   9.8107   0.6772   96.181   13.136   92.710   17.188  101.055   20.370   9.6031   0.8949   10.018   1.0166 -0.4151964 1.354406 
1 1 1   10   22   11 o   10.453   0.8623  109.819   18.029  109.819   18.029   0.0000   0.0000   10.453   0.8623  ?   ?       ?      ? 
1 1 1   10   22   12 o   35.513   0.8084  1272.05   57.400  1268.55   82.046  1275.42   80.332   35.461   1.1568   35.564   1.1294 -0.1031723 1.616730 
1 1 1   10   22   13 o   29.410   0.7565  871.406   44.484  881.727   63.772  861.625   62.081   29.578   1.0780   29.242   1.0615 0.3356285 1.512924 
1 1 1   10   22   14 o   19.705   0.7324  391.749   28.826  368.973   40.803  414.442   40.728   19.128   1.0666   20.282   1.0041 -1.154043 1.464841 
1 1 1   10   22   15 o   21.985   0.6366  487.753   26.569  490.371   32.824  482.779   45.245   22.094   0.7428   21.876   1.0341 0.2178974 1.273247 
1 1 1   10   22   16 o   11.946   0.7670  153.931   16.504  170.754   20.147  119.611   28.776   13.035   0.7728   10.857   1.3252 2.177513 1.534054 
1 1 1   10   22   17 o   27.210   0.7565  747.120   41.152  739.079   58.896  754.791   57.523   27.062   1.0882   27.357   1.0513 -0.2944107 1.513078 
1 1 1   10   22   18 o   31.393   0.5509  991.245   34.572  964.547   49.199  1017.29   48.592   30.972   0.7942   31.814   0.7637 -0.8420639 1.101822 
1 1 1   10   22   19 o   13.004   0.6987  155.164   17.315  112.836   21.173  240.633   30.087   10.569   1.0016   15.439   0.9744 -4.869643 1.397376 
1 1 1   10   22   20 o   16.542   0.6760  274.142   20.992  270.290   25.525  282.192   36.902   16.390   0.7787   16.694   1.1052 -0.3046684 1.351986 
1 1 1   10   22   21 o   18.742   0.6136  352.703   23.002  352.703   23.002   0.0000   0.0000   18.742   0.6136  ?   ?       ?      ? 
1 1 1   10   22   22 o   36.586   0.6750  1345.26   49.391  1345.26   49.391   0.0000   0.0000   36.586   0.6750  ?   ?       ?      ? 
1 1 1   10   22   23 o   24.332   0.6131  594.549   29.835  594.549   29.835   0.0000   0.0000   24.332   0.6131  ?   ?       ?      ? 
1 1 1   10   22   24 o   11.086   0.7440  123.685   16.494  123.685   16.494   0.0000   0.0000   11.086   0.7440  ?   ?       ?      ? 
1 1 1   10   22   25 o   13.811   0.6572  189.709   16.215  185.994   18.969  199.791   31.249   13.597   0.6976   14.026   1.1140 -0.4294977 1.314350 
1 1 1   10   22   26 f   31.967   0.6453  1007.34   35.744  982.291   41.065  1085.63   72.604   31.252   0.6570   32.682   1.1108 -1.430244 1.290512 
1 1 1   10   22   27 o   19.455   0.6868  375.827   21.918  370.136   24.649  397.319   47.904   19.183   0.6425   19.727   1.2142 -0.5442352 1.373684 
1 1 1   10   22   28 o   15.901   0.7313  243.680   18.999  234.411   21.230  280.958   42.576   15.253   0.6959   16.549   1.2863 -1.296474 1.462537 
1 1 1   10   22   29 o   5.6256   1.2954   26.115   13.031   22.500   14.156   46.185   33.356   4.6433   1.4046   6.6078   2.1770 -1.964516 2.590771 
1 1 1   10   22   30 o   7.6103   1.2493   60.220   16.027   58.881   17.971   65.423   35.426   7.5765   1.1860   7.6441   2.1991 -0.6753540E-01 2.498522 
1 1 1   10   22   31 o   6.1009   1.1392   38.266   13.891   29.586   17.507   53.020   22.825   5.2531   1.5560   6.9488   1.6643 -1.695730 2.278353 
1 1 1   10   22   32 o   18.420   0.7662  349.215   28.205  355.882   39.387  342.198   40.409   18.613   1.0581   18.228   1.1084 0.3849125 1.532364 
1 1 1   10   22   33 o   4.8680   1.2529   22.470   15.832   20.276   22.721   24.541   22.073   4.7554   1.7766   4.9806   1.7672 -0.2252312 2.505805 
1 1 1   10   22   34 o   9.0355   1.0724   89.577   18.663  100.195   25.599   77.531   27.268   9.7518   1.3125   8.3192   1.6963 1.432600 2.144822 
1 1 1   10   22   35 o   11.712   0.8860  143.860   20.691  129.389   28.364  160.317   30.249   11.072   1.2809   12.352   1.2244 -1.280459 1.771992 
1 1 1   10   22   36 o   9.7551   0.9703  102.207   18.771   86.849   26.262  118.246   26.838   8.9579   1.4659   10.552   1.2717 -1.594279 1.940614 
1 1 1   10   22   37 o   6.7954   1.7533   54.330   23.987   0.0000   0.0000   54.330   23.987  ?   ?    6.7954   1.7533      ?      ? 
1 1 1   10   22   38 o   9.1685   1.4261   93.566   26.150   0.0000   0.0000   93.566   26.150  ?   ?    9.1685   1.4261      ?      ? 
1 1 1   10   22   39 o   4.6006   1.7311   22.375   21.650   0.0000   0.0000   22.375   21.650  ?   ?    4.6006   1.7311      ?      ? 
1 1 1   10   22   40 o   6.1923   1.3847   44.832   16.719   0.0000   0.0000   44.832   16.719  ?   ?    6.1923   1.3847      ?      ? 
1 1 1   10   22   41 o   5.2835   1.5054   34.164   16.679   0.0000   0.0000   34.164   16.679  ?   ?    5.2835   1.5054      ?      ? 
1 1 1   10   22   42 o   3.8880   1.6455   11.770   22.091   0.0000   0.0000   11.770   22.091  ?   ?    3.8880   1.6455      ?      ? 
1 1 1   10   23    0 o   8.1267   0.6338   66.017   10.221   63.809   13.534   68.948   15.591   7.9713   0.8489   8.2821   0.9413 -0.3107924 1.267557 
1 1 1   10   23    1 o   26.970   0.5765  728.793   30.312  723.782   38.698  736.750   48.761   26.862   0.7203   27.079   0.9004 -0.2164021 1.153034 
1 1 1   10   23    2 o   30.138   0.6029  905.957   35.438  884.825   45.103  940.051   57.289   29.695   0.7594   30.580   0.9367 -0.8853703 1.205872 
1 1 1   10   23    3 o   6.2518   0.8821   41.598   10.441   45.732   13.280   34.904   16.898   6.7427   0.9847   5.7608   1.4637 0.9819260 1.764117 
1 1 1   10   23    4 o   11.655   0.5395  136.387   12.570  132.648   17.858  140.059   17.697   11.496   0.7767   11.814   0.7490 -0.3183203 1.079020 
1 1 1   10   23    5 o   8.7540   0.6117   77.066   10.686   75.932   15.580   78.073   14.683   8.6917   0.8963   8.8164   0.8327 -0.1247721 1.223399 
1 1 1   10   23    6 o   31.426   0.5374  992.919   33.710  960.473   48.702  1022.76   46.708   30.928   0.7873   31.924   0.7315 -0.9960155 1.074733 
1 1 1   10   23    7 o   27.261   0.6289  731.238   32.755  696.013   40.268  800.126   56.313   26.330   0.7647   28.192   0.9987 -1.861713 1.257856 
1 1 1   10   23    8 o   23.777   0.7327  567.388   34.842  567.388   34.842   0.0000   0.0000   23.777   0.7327  ?   ?       ?      ? 
1 1 1   10   23    9 o   18.043   0.7290  326.699   26.307  326.699   26.307   0.0000   0.0000   18.043   0.7290  ?   ?       ?      ? 
1 1 1   10   23   10 o   26.486   0.7460  704.112   39.518  704.112   39.518   0.0000   0.0000   26.486   0.7460  ?   ?       ?      ? 
1 1 1   10   23   11 o   14.094   1.0589  200.226   29.847  200.226   29.847   0.0000   0.0000   14.094   1.0589  ?   ?       ?      ? 
1 1 1   10   23   12 o   11.787   0.7743  138.747   17.974  176.521   26.847  108.062   24.197   13.233   1.0144   10.340   1.1700 2.892861 1.548546 
1 1 1   10   23   13 o   39.459   0.8582  1581.06   67.482  1442.27   96.145  1715.83   94.740   37.722   1.2744   41.195   1.1499 -3.473618 1.716481 
1 1 1   10   23   14 o   17.536   0.6621  323.567   21.240  273.635   37.081  347.949   25.912   16.456   1.1267   18.616   0.6960 -2.160265 1.324298 
1 1 1   10   23   15 o   40.384   0.6084  1641.44   49.105  1595.81   70.169  1685.24   68.743   39.828   0.8809   40.940   0.8396 -1.112011 1.216895 
1 1 1   10   23   16 o   10.132   0.5700  102.352   11.400   98.098   14.834  108.487   17.814   9.8805   0.7507   10.383   0.8579 -0.5023880 1.139943 
1 1 1   10   23   17 o   8.8679   0.8263   75.654   14.230   63.423   17.719   97.871   23.881   7.9147   1.1194   9.8211   1.2158 -1.906360 1.652653 
1 1 1   10   23   18 o   8.8409   0.8408   76.887   14.285   71.169   17.615   87.871   24.416   8.3892   1.0499   9.2926   1.3137 -0.9033957 1.681671 
1 1 1   10   23   19 o   7.1215   1.0021   47.373   13.770   28.073   17.066   83.384   23.311   5.1908   1.5359   9.0521   1.2876 -3.861316 2.004216 
1 1 1   10   23   20 o   20.750   0.6413  426.163   25.308  408.725   31.000  461.016   43.825   20.152   0.7692   21.348   1.0264 -1.196661 1.282643 
1 1 1   10   23   21 o   38.499   0.8448  1494.01   65.049  1494.01   65.049   0.0000   0.0000   38.499   0.8448  ?   ?       ?      ? 
1 1 1   10   23   22 o   13.976   0.6687  196.334   18.692  196.334   18.692   0.0000   0.0000   13.976   0.6687  ?   ?       ?      ? 
1 1 1   10   23   23 o   13.789   0.6736  191.164   18.577  191.164   18.577   0.0000   0.0000   13.789   0.6736  ?   ?       ?      ? 
1 1 1   10   23   24 o   6.1026   1.1485   39.063   13.503   39.063   13.503   0.0000   0.0000   6.1026   1.1485  ?   ?       ?      ? 
1 1 1   10   23   25 o   6.9692   0.9590   47.393   12.286   39.125   14.859   65.266   21.847   6.0830   1.2627   7.8554   1.4438 -1.772432 1.918003 
1 1 1   10   23   26 o   9.2033   0.7740   79.404   13.377   67.929   15.940  106.735   24.600   8.1846   0.9738   10.222   1.2033 -2.037513 1.547912 
1 1 1   10   23   27 o   7.7588   1.1805   54.819   14.048   50.068   15.306   80.197   35.378   7.0104   1.0917   8.5072   2.0935 -1.496859 2.361074 
1 1 1   10   23   28 o   18.507   0.6812  329.596   20.898  316.037   23.465  381.619   45.960   17.711   0.6624   19.303   1.1905 -1.592007 1.362362 
1 1 1   10   23   29 o   10.105   1.0753  115.293   15.040  118.978   16.503   97.228   36.541   10.849   0.7605   9.3608   2.0117 1.488626 2.150656 
1 1 1   10   23   30 o   3.0793   1.0336 -15.6347   13.614 -11.7395   15.110 -32.4386   31.384   2.6265   1.2158   3.5321   1.6720 -0.9056425 2.067284 
1 1 1   10   23   31 o   18.898   0.7158  343.689   24.533  315.762   28.640  420.661   47.548   17.627   0.8124   20.168   1.1788 -2.541166 1.431597 
1 1 1   10   23   32 o   16.030   0.8322  265.406   26.521  256.201   35.382  277.208   40.065   15.740   1.1240   16.320   1.2275 -0.5806990 1.664318 
1 1 1   10   23   33 o   7.5935   1.0026   58.183   14.510   46.100   18.000   80.608   24.521   6.4742   1.4285   8.7129   1.4072 -2.238710 2.005159 
1 1 1   10   23   34 f   6.9391   1.0881   56.967   14.470   66.144   17.880   39.550   24.632   7.9648   1.1224   5.9134   1.8643 2.051383 2.176135 
1 1 1   10   23   35 o   3.5678   1.0116   8.0914   11.136   14.300   12.963  -9.3949   21.756   3.8326   1.3549   3.3030   1.5026 0.5295980 2.023264 
1 1 1   10   23   36 o   8.6943   0.8981   80.612   13.084   79.412   15.107   84.212   26.169   8.7687   0.8614   8.6198   1.5761 0.1489277 1.796110 
1 1 1   10   23   37 o   8.1162   0.8500   67.253   12.536   62.160   14.697   80.857   24.018   7.6933   0.9552   8.5392   1.4064 -0.8458648 1.700062 
1 1 1   10   23   38 o   4.2037   0.9438   2.1136   12.206 -27.2337   15.794   45.643   19.235   2.1943   1.0740   6.2131   1.5524 -4.018779 1.887658 
1 1 1   10   23   39 o   5.2950   1.1873   33.631   13.667   31.623   16.939   37.375   23.133   5.1349   1.5327   5.4551   1.8137 -0.3202410 2.374605 
1 1 1   10   23   40 o   6.3103   1.0079   56.072   14.115   13.820   24.207   77.840   17.375   4.1417   1.7360   8.4790   1.0246 -4.337348 2.015808 
1 1 1   10   23   41 o   3.6133   1.4325   12.213   15.409   0.0000   0.0000   12.213   15.409  ?   ?    3.6133   1.4325      ?      ? 
1 1 1   10   24    0 o   37.779   0.6645  1438.21   48.338  1444.86   60.739  1426.71   79.829   37.930   0.8007   37.629   1.0607 0.3000870 1.328997 
1 1 1   10   24    1 o   30.377   0.6016  915.688   35.606  878.493   45.079  977.383   58.057   29.582   0.7619   31.172   0.9312 -1.590599 1.203232 
1 1 1   10   24    2 o   17.045   0.6895  291.448   23.504  291.448   23.504   0.0000   0.0000   17.045   0.6895  ?   ?       ?      ? 
1 1 1   10   24    3 o   19.597   0.6937  385.263   27.187  385.263   27.187   0.0000   0.0000   19.597   0.6937  ?   ?       ?      ? 
1 1 1   10   24    4 o   19.189   0.7019  369.417   26.937  369.417   26.937   0.0000   0.0000   19.189   0.7019  ?   ?       ?      ? 
1 1 1   10   24    5 f   16.390   0.7141  269.541   23.408  269.541   23.408   0.0000   0.0000   16.390   0.7141  ?   ?       ?      ? 
1 1 1   10   24    6 o   24.773   0.7282  615.870   36.078  615.870   36.078   0.0000   0.0000   24.773   0.7282  ?   ?       ?      ? 
1 1 1   10   24    7 o   25.876   0.7401  672.097   38.301  672.097   38.301   0.0000   0.0000   25.876   0.7401  ?   ?       ?      ? 
1 1 1   10   24    8 o   35.851   0.8168  1291.65   58.565  1291.65   58.565   0.0000   0.0000   35.851   0.8168  ?   ?       ?      ? 
1 1 1   10   24    9 o   13.439   0.6142  178.961   16.145  169.408   20.537  194.414   26.120   12.984   0.7909   13.895   0.9399 -0.9112253 1.228393 
1 1 1   10   24   10 o   21.594   0.5884  457.871   24.742  423.640   31.121  516.676   40.791   20.533   0.7578   22.654   0.9003 -2.120672 1.176787 
1 1 1   10   24   11 o   28.262   0.6578  813.381   34.419  780.640   61.019  828.660   41.683   27.800   1.0975   28.723   0.7256 -0.9231586 1.315641 
1 1 1   10   24   12 o   44.124   0.8022  2010.05   65.287  1850.40  115.139  2085.71   79.261   42.713   1.3478   45.535   0.8703 -2.821259 1.604394 
1 1 1   10   24   13 o   9.8087   0.6243   97.944   12.034   77.288   17.043  118.483   16.995   8.7587   0.9729   10.859   0.7825 -2.100041 1.248566 
1 1 1   10   24   14 o   15.168   0.5801  222.076   15.984  210.024   18.758  254.025   30.543   14.465   0.6484   15.872   0.9622 -1.407186 1.160252 
1 1 1   10   24   15 o   25.104   0.5888  627.157   26.113  618.860   30.388  650.586   51.062   24.830   0.6119   25.378   1.0060 -0.5477104 1.177516 
1 1 1   10   24   16 o   19.553   0.5853  380.798   20.196  376.135   23.492  394.008   39.539   19.358   0.6068   19.749   1.0010 -0.3910618 1.170584 
1 1 1   10   24   17 o   11.441   0.7216  129.816   15.914  123.319   19.785  141.719   26.782   11.058   0.8946   11.825   1.1325 -0.7663918 1.443197 
1 1 1   10   24   18 o   38.637   0.7247  1501.43   53.068  1483.49   65.190  1536.67   91.375   38.365   0.8496   38.908   1.1742 -0.5431480 1.449361 
1 1 1   10   24   19 o   12.198   0.7068  140.814   16.671  112.133   20.656  194.402   28.234   10.533   0.9805   13.863   1.0183 -3.329976 1.413648 
1 1 1   10   24   20 o   22.793   0.6462  523.188   27.793  520.630   34.038  528.305   48.140   22.745   0.7483   22.841   1.0538 -0.9577942E-01 1.292462 
1 1 1   10   24   21 o   3.6010   1.0689   0.1523   12.540  -5.2311   15.445   10.568   21.483   2.9474   1.3093   4.2545   1.6900 -1.307070 2.137796 
1 1 1   10   24   22 o   8.1099   0.9177   66.462   14.885   66.462   14.885   0.0000   0.0000   8.1099   0.9177  ?   ?       ?      ? 
1 1 1   10   24   23 o   13.236   0.6852  176.291   18.139  176.291   18.139   0.0000   0.0000   13.236   0.6852  ?   ?       ?      ? 
1 1 1   10   24   24 o   12.607   0.7022  160.025   17.705  160.025   17.705   0.0000   0.0000   12.607   0.7022  ?   ?       ?      ? 
1 1 1   10   24   25 o   6.3996   1.2027   43.148   14.828   43.148   14.828   0.0000   0.0000   6.3996   1.2027  ?   ?       ?      ? 
1 1 1   10   24   26 o   9.6224   0.9607  111.712   14.685  129.971   17.475   67.814   27.095   11.347   0.7700   7.8984   1.7602 3.448108 1.921307 
1 1 1   10   24   27 o   4.2971   1.0787   17.243   11.783   22.348   14.347   6.6666   20.653   4.6312   1.4169   3.9631   1.6269 0.6681435 2.157355 
1 1 1   10   24   28 f   16.250   0.7404  252.005   19.060  241.469   21.063  299.635   44.784   15.470   0.6808   17.029   1.3149 -1.558537 1.480713 
1 1 1   10   24   29 o   12.519   0.9012  166.714   19.014  170.789   21.875  154.115   38.461   12.965   0.8436   12.073   1.5929 0.8920431 1.802497 
1 1 1   10   24   30 o   15.242   0.7979  239.481   21.259  239.295   24.710  240.013   41.711   15.345   0.8051   15.138   1.3777 0.2077446 1.595714 
1 1 1   10   24   31 o   8.2294   1.1799   61.792   16.087   50.993   18.018  104.226   35.719   6.8619   1.3610   9.5970   1.9279 -2.735109 2.359860 
1 1 1   10   24   32 o   8.6844   1.1602   83.204   16.172   83.360   18.258   82.634   34.838   8.9851   1.0160   8.3836   2.0861 0.6015005 2.320380 
1 1 1   10   24   33 o   5.9634   1.3157   32.038   14.890   24.632   16.704   60.682   32.851   4.7860   1.5381   7.1407   2.1351 -2.354686 2.631450 
1 1 1   10   24   34 o   4.4980   1.1511   20.447   13.628   27.140   15.879   1.7349   26.552   4.9513   1.4853   4.0447   1.7590 0.9065900 2.302231 
1 1 1   10   24   35 o   5.2331   1.0656   32.223   11.363   35.335   13.267   23.655   22.016   5.6699   1.2070   4.7962   1.7565 0.8736486 2.131263 
1 1 1   10   24   36 o   12.918   0.7386  174.838   18.149  170.240   22.358  183.723   31.079   12.781   0.8746   13.055   1.1903 -0.2736330 1.477106 
1 1 1   10   24   37 o   4.5794   1.1431   23.455   12.995   26.397   16.100   17.954   22.012   4.7846   1.5071   4.3743   1.7191 0.4102592 2.286213 
1 1 1   10   24   38 o   12.460   0.7552  165.581   17.839  161.581   21.924  173.418   30.686   12.381   0.8854   12.538   1.2237 -0.1563501 1.510440 
1 1 1   10   24   39 o   6.1233   0.9637   44.819   11.986   28.702   17.197   60.044   16.715   4.8580   1.5606   7.3886   1.1311 -2.530630 1.927382 
1 1 1   10   24   40 o   14.944   0.5809  237.065   17.316  258.487   24.707  216.387   24.275   15.640   0.7899   14.247   0.8519 1.392490 1.161740 
1 1 1   10   25    0 o   27.314   0.6005  719.789   31.089  661.873   37.668  843.537   55.060   25.678   0.7335   28.950   0.9510 -3.272696 1.200954 
1 1 1   10   25    1 o   13.322   0.5883  165.906   14.967  139.246   18.161  222.335   26.422   11.775   0.7712   14.868   0.8885 -3.093483 1.176516 
1 1 1   10   25    2 o   22.243   0.6108  499.004   25.576  502.022   31.330  492.973   44.281   22.365   0.7004   22.121   1.0009 0.2441654 1.221609 
1 1 1   10   25    3 o   34.881   0.6724  1204.80   44.592  1162.15   54.660  1289.66   77.104   34.007   0.8037   35.754   1.0782 -1.747330 1.344802 
1 1 1   10   25    4 o   28.815   0.6294  820.346   34.539  787.934   42.377  884.487   59.613   28.007   0.7565   29.623   1.0062 -1.615614 1.258870 
1 1 1   10   25    5 o   41.447   0.6014  1730.37   49.768  1679.11   71.896  1777.52   68.961   40.849   0.8800   42.046   0.8201 -1.197216 1.202899 
1 1 1   10   25    6 o   28.278   0.6055  799.255   33.369  781.695   42.428  827.729   54.027   27.891   0.7606   28.664   0.9424 -0.7725849 1.211065 
1 1 1   10   25    7 o   8.6855   0.6974   74.379   11.959   65.962   15.471   86.872   18.849   8.0906   0.9561   9.2803   1.0155 -1.189687 1.394798 
1 1 1   10   25    8 o   25.228   0.5962  636.009   29.287  622.449   37.195  658.131   47.509   24.892   0.7471   25.564   0.9292 -0.6718941 1.192311 
1 1 1   10   25    9 o   24.574   0.5952  598.583   28.485  571.351   36.000  644.177   46.582   23.850   0.7547   25.298   0.9207 -1.447254 1.190482 
1 1 1   10   25   10 o   29.445   0.6252  858.472   35.711  818.206   44.838  928.326   59.057   28.535   0.7857   30.355   0.9728 -1.820309 1.250425 
1 1 1   10   25   11 o   8.3404   0.8024   67.427   12.640   48.378   16.068   98.346   20.472   6.8106   1.2247   9.8702   1.0371 -3.059679 1.604795 
1 1 1   10   25   12 f   22.356   0.5988  497.400   25.839  481.523   32.300  525.616   43.061   21.885   0.7379   22.827   0.9432 -0.9416466 1.197582 
1 1 1   10   25   13 o   8.4046   0.8578   79.690   12.734  102.577   16.698   47.882   19.685   10.093   0.8272   6.7160   1.5030 3.377139 1.715600 
1 1 1   10   25   14 o   8.6097   0.7202   75.118   11.455   75.446   13.798   74.390   20.548   8.6577   0.7968   8.5617   1.2000 0.9600258E-01 1.440486 
1 1 1   10   25   15 o   33.236   0.6130  1074.52   36.405  1029.67   42.377  1200.86   71.127   32.013   0.6619   34.458   1.0321 -2.444168 1.226083 
1 1 1   10   25   16 o   20.039   0.5601  382.818   20.241  357.168   23.584  454.555   39.441   18.859   0.6253   21.220   0.9293 -2.361565 1.120105 
1 1 1   10   25   17 o   16.069   0.6429  255.219   19.802  242.683   24.442  279.162   33.779   15.525   0.7872   16.613   1.0166 -1.088046 1.285775 
1 1 1   10   25   18 o   14.997   0.6774  227.388   19.354  227.676   23.988  226.852   32.762   15.035   0.7978   14.960   1.0950 0.7479858E-01 1.354788 
1 1 1   10   25   19 o   15.219   0.6875  239.493   19.800  252.190   24.719  216.763   33.075   15.824   0.7811   14.614   1.1316 1.210109 1.374967 
1 1 1   10   25   20 o   18.362   0.6527  339.370   22.787  336.487   28.111  344.896   38.914   18.278   0.7690   18.446   1.0548 -0.1687260 1.305340 
1 1 1   10   25   21 o   5.9910   1.0550   42.022   13.875   57.459   17.045   11.700   23.889   7.5169   1.1338   4.4651   1.7794 3.051771 2.109917 
1 1 1   10   25   22 o   11.828   0.7164  140.862   16.948  140.862   16.948   0.0000   0.0000   11.828   0.7164  ?   ?       ?      ? 
1 1 1   10   25   23 o   13.944   0.6744  195.748   18.807  195.748   18.807   0.0000   0.0000   13.944   0.6744  ?   ?       ?      ? 
1 1 1   10   25   24 o   8.0551   0.9217   65.749   14.848   65.749   14.848   0.0000   0.0000   8.0551   0.9217  ?   ?       ?      ? 
1 1 1   10   25   25 o   31.418   0.6482  993.982   40.731  993.982   40.731   0.0000   0.0000   31.418   0.6482  ?   ?       ?      ? 
1 1 1   10   25   26 o   19.216   0.6307  362.977   21.116  351.480   24.294  398.503   42.705   18.677   0.6504   19.755   1.0809 -1.078461 1.261459 
1 1 1   10   25   27 o   11.813   0.7006  137.283   15.185  130.129   17.968  155.162   28.405   11.335   0.7926   12.291   1.1556 -0.9553432 1.401253 
1 1 1   10   25   28 o   11.817   0.8390  122.928   15.475  111.786   16.884  181.458   38.699   10.493   0.8045   13.140   1.4725 -2.646665 1.677970 
1 1 1   10   25   29 o   5.4438   1.3267   26.860   14.801   23.731   16.538   39.456   33.179   4.7589   1.5305   6.1287   2.1675 -1.369802 2.653380 
1 1 1   10   25   30 o   15.307   0.8143  238.950   21.393  234.902   24.546  251.738   43.628   15.185   0.8083   15.430   1.4138 -0.2449589 1.628507 
1 1 1   10   25   31 o   8.9468   1.1028   84.156   16.404   81.113   18.739   94.136   33.939   8.8494   1.0588   9.0443   1.9348 -0.1948309 2.205516 
1 1 1   10   25   32 o   6.7523   1.2120   55.309   15.295   60.271   17.338   37.897   32.479   7.5931   1.1417   5.9115   2.1382 1.681590 2.423942 
1 1 1   10   25   33 o   10.764   1.0105  129.220   17.333  132.090   19.806  119.835   35.816   11.325   0.8745   10.204   1.8219 1.121057 2.020902 
1 1 1   10   25   34 o   5.0967   1.2850   25.154   13.909   22.792   15.477   35.071   31.714   4.5646   1.4819   5.6289   2.0997 -1.064359 2.569942 
1 1 1   10   25   35 o   4.4963   1.1995   19.572   11.905   19.937   12.859   17.385   31.490   4.2441   1.3480   4.7485   1.9844 -0.5044675 2.398919 
1 1 1   10   25   36 o   9.5786   0.8230   89.661   13.501   81.454   15.265  119.146   28.933   8.8303   0.8644   10.327   1.4009 -1.496609 1.646071 
1 1 1   10   25   37 o   10.093   0.8547  114.264   16.261  119.920   20.326  104.209   27.100   10.620   0.9570   9.5665   1.4164 1.053354 1.709412 
1 1 1   10   25   38 o   6.7796   1.0534   57.613   13.734   64.973   17.188   44.618   22.839   7.6951   1.1168   5.8640   1.7864 1.831084 2.106759 
1 1 1   10   25   39 o   6.0259   0.9937   44.443   11.847   36.495   16.989   51.967   16.530   5.3995   1.5127   6.6522   1.2890 -1.252724 1.987409 
1 1 1   10   26    0 o   19.509   0.4672  382.529   18.188  372.405   26.409  391.664   25.085   19.260   0.6856   19.757   0.6348 -0.4972172 0.9343517 
1 1 1   10   26    1 o   6.9619   0.6418   48.665   8.8002   60.975   12.904   37.962   12.033   7.7867   0.8286   6.1371   0.9803 1.649595 1.283567 
1 1 1   10   26    2 o   33.259   0.5415  1116.81   35.834  1038.30   52.155  1187.00   49.316   32.137   0.8114   34.382   0.7172 -2.244175 1.082961 
1 1 1   10   26    3 o   11.606   0.5101  135.839   11.766  129.178   17.389  141.465   15.980   11.339   0.7667   11.873   0.6730 -0.5333023 1.020168 
1 1 1   10   26    4 o   30.451   0.5230  933.841   31.735  893.603   46.297  969.502   43.585   29.824   0.7762   31.078   0.7012 -1.254007 1.046038 
1 1 1   10   26    5 o   4.9677   0.8257   26.371   8.5445   14.325   12.666   36.429   11.575   3.9214   1.3421   6.0140   0.9623 -2.092575 1.651479 
1 1 1   10   26    6 o   39.669   0.5868  1582.60   46.491  1578.02   67.514  1586.73   64.114   39.609   0.8523   39.730   0.8069 -0.1212692 1.173632 
1 1 1   10   26    7 o   14.285   0.4531  203.609   12.895  192.023   17.329  217.986   19.304   13.834   0.6263   14.737   0.6549 -0.9031963 0.9062225 
1 1 1   10   26    8 o   22.240   0.5800  492.633   25.236  474.170   32.217  521.946   40.594   21.719   0.7417   22.760   0.8918 -1.041582 1.159906 
1 1 1   10   26    9 o   12.694   0.6167  161.267   15.385  156.679   19.864  168.147   24.323   12.478   0.7960   12.910   0.9420 -0.4322910 1.233304 
1 1 1   10   26   10 o   29.297   0.6272  859.861   35.596  844.258   44.867  886.364   58.473   28.968   0.7744   29.626   0.9869 -0.6578693 1.254427 
1 1 1   10   26   11 o   13.727   0.6125  187.961   16.399  181.535   20.829  198.441   26.601   13.432   0.7753   14.022   0.9485 -0.5901384 1.225091 
1 1 1   10   26   12 o   36.398   0.6785  1316.64   47.525  1263.40   59.061  1414.45   80.048   35.414   0.8339   37.383   1.0707 -1.968559 1.357066 
1 1 1   10   26   13 o   16.578   0.6098  274.510   19.538  267.400   24.504  286.922   32.374   16.302   0.7516   16.854   0.9604 -0.5520821 1.219514 
1 1 1   10   26   14 o   18.458   0.5592  343.185   18.802  343.388   22.383  342.699   34.654   18.493   0.6052   18.423   0.9405 0.7094002E-01 1.118394 
1 1 1   10   26   15 o   5.3720   0.9960   28.460   10.273   24.289   12.396   37.608   18.356   4.8000   1.2711   5.9440   1.5338 -1.143951 1.992054 
1 1 1   10   26   16 f   9.2695   0.7044   81.519   12.100   73.579   14.316  101.376   22.639   8.5435   0.8378   9.9954   1.1325 -1.451885 1.408704 
1 1 1   10   26   17 o   8.5389   0.9318   88.017   12.484  100.759   14.619   53.693   23.994   10.007   0.7305   7.0710   1.7144 2.935766 1.863542 
1 1 1   10   26   18 o   20.750   0.6147  417.503   24.579  375.666   30.314  497.788   41.993   19.309   0.7850   22.190   0.9462 -2.880510 1.229423 
1 1 1   10   26   19 f   14.578   0.6947  218.562   19.099  225.928   23.626  204.669   32.447   14.970   0.7891   14.185   1.1437 0.7847528 1.389495 
1 1 1   10   26   20 o   17.002   0.6657  293.744   21.464  296.514   26.526  288.490   36.530   17.151   0.7733   16.853   1.0838 0.2978668 1.331361 
1 1 1   10   26   21 o   8.9216   0.9451   85.246   15.358   90.909   19.116   74.934   25.794   9.4655   1.0098   8.3776   1.5978 1.087856 1.890107 
1 1 1   10   26   22 o   12.945   0.8553  169.472   22.145  169.472   22.145   0.0000   0.0000   12.945   0.8553  ?   ?       ?      ? 
1 1 1   10   26   23 o   14.288   0.6667  205.621   19.051  205.621   19.051   0.0000   0.0000   14.288   0.6667  ?   ?       ?      ? 
1 1 1   10   26   24 o   9.2354   0.8329   86.327   15.384   86.327   15.384   0.0000   0.0000   9.2354   0.8329  ?   ?       ?      ? 
1 1 1   10   26   25 o   15.785   0.6638  251.258   20.955  251.258   20.955   0.0000   0.0000   15.785   0.6638  ?   ?       ?      ? 
1 1 1   10   26   26 o   9.0039   0.8759   79.808   13.781   75.817   15.831   92.289   27.996   8.6278   0.9175   9.3799   1.4923 -0.7520962 1.751800 
1 1 1   10   26   27 o   14.889   0.6694  216.462   17.492  206.182   20.140  248.021   35.288   14.273   0.7055   15.506   1.1379 -1.233272 1.338861 
1 1 1   10   26   28 o   9.5652   1.0377   91.435   14.306   88.271   15.594  108.253   35.950   9.3097   0.8375   9.8207   1.8990 -0.5109463 2.075485 
1 1 1   10   26   29 o   12.712   0.9697  167.636   23.809  159.138   29.726  182.845   39.766   12.349   1.2036   13.075   1.5207 -0.7260227 1.939398 
1 1 1   10   26   30 o   14.021   0.8389  200.633   20.237  195.923   23.220  215.516   41.273   13.840   0.8389   14.202   1.4531 -0.3617201 1.677844 
1 1 1   10   26   31 o   5.4023   1.3778   28.548   17.841   24.166   21.358   38.668   32.456   4.8680   1.7371   5.9367   2.1390 -1.068625 2.755501 
1 1 1   10   26   32 f   5.3669   1.3141   26.853   14.468   22.634   16.158   43.918   32.498   4.5903   1.5153   6.1435   2.1473 -1.553250 2.628125 
1 1 1   10   26   33 o   12.434   0.8652  166.563   18.457  167.923   21.355  162.547   36.698   12.751   0.8374   12.117   1.5143 0.6341438 1.730385 
1 1 1   10   26   34 o   3.4922   1.0780   4.5799   10.866   5.8731   11.708  -3.4505   29.175   3.0655   1.2373   3.9189   1.7656 -0.8534517 2.155986 
1 1 1   10   26   35 o   3.8846   1.1794   3.3228   13.988  -1.6976   15.905   20.466   29.391   3.0169   1.3349   4.7523   1.9446 -1.735413 2.358745 
1 1 1   10   26   36 o   8.8368   1.0231   76.400   16.136   62.026   18.449  123.180   33.283   7.4873   1.2320   10.186   1.6337 -2.698995 2.046177 
1 1 1   10   26   37 o   8.8410   1.0883   84.831   16.514   75.653   18.970  113.555   33.561   8.2822   1.1452   9.3999   1.8510 -1.117733 2.176667 
1 1 1   10   26   38 o   3.2848   0.9691   5.7581   10.955   13.082   15.255  -2.0399   15.741   3.6635   1.4337   2.9060   1.3041 0.7574062 1.938121 
1 1 1   10   27    0 o   21.140   0.4622  449.557   19.485  436.174   28.435  461.405   26.753   20.839   0.6822   21.441   0.6239 -0.6018734 0.9244794 
1 1 1   10   27    1 o   47.657   0.6424  2293.37   61.103  2195.52   88.012  2384.43   84.898   46.659   0.9431   48.655   0.8725 -1.995403 1.284795 
1 1 1   10   27    2 o   36.145   0.5589  1318.60   40.247  1253.19   58.598  1377.02   55.375   35.282   0.8304   37.008   0.7482 -1.725395 1.117730 
1 1 1   10   27    3 o   13.340   0.4389  177.238   11.662  162.929   15.659  195.060   17.475   12.741   0.6145   13.939   0.6268 -1.198712 0.8778123 
1 1 1   10   27    4 o   16.030   0.5017  249.366   15.168  233.089   18.329  284.736   27.019   15.240   0.6014   16.820   0.8032 -1.580035 1.003368 
1 1 1   10   27    5 o   23.472   0.5232  544.003   22.763  528.133   27.267  580.496   41.348   22.940   0.5943   24.004   0.8613 -1.063412 1.046436 
1 1 1   10   27    6 o   4.6568   0.8468   18.114   8.4050   6.6652   10.340   40.417   14.431   3.1040   1.1896   6.2096   1.2055 -3.105526 1.693603 
1 1 1   10   27    7 o   36.637   0.6246  1339.25   41.397  1320.98   48.877  1385.59   77.861   36.261   0.6740   37.013   1.0518 -0.7526054 1.249211 
1 1 1   10   27    8 o   10.129   0.6534  103.618   13.078  104.157   17.245  102.889   20.064   10.167   0.8481   10.091   0.9942 0.7625484E-01 1.306751 
1 1 1   10   27    9 o   35.168   0.6646  1238.21   45.321  1207.54   57.132  1290.29   74.436   34.623   0.8251   35.713   1.0422 -1.089512 1.329209 
1 1 1   10   27   10 o   25.803   0.6022  663.698   30.311  639.142   38.486  703.809   49.188   25.201   0.7636   26.405   0.9314 -1.203444 1.204421 
1 1 1   10   27   11 o   45.484   0.7684  2086.78   66.911  2064.91   83.180  2126.87  112.629   45.231   0.9195   45.737   1.2313 -0.5062943 1.536718 
1 1 1   10   27   12 o   17.555   0.6005  312.495   20.383  318.082   25.856  303.322   33.130   17.782   0.7270   17.328   0.9560 0.4545116 1.201002 
1 1 1   10   27   13 o   5.4439   1.0283   30.270   11.137   26.442   14.028   36.795   18.316   5.0077   1.3638   5.8801   1.5394 -0.8723741 2.056606 
1 1 1   10   27   14 o   13.927   0.5721  184.873   14.774  169.120   17.516  223.696   27.498   12.970   0.6752   14.883   0.9238 -1.912725 1.144264 
1 1 1   10   27   15 o   11.829   0.6134  144.233   13.406  149.635   16.296  132.919   23.583   12.200   0.6678   11.457   1.0292 0.7429762 1.226871 
1 1 1   10   27   16 o   26.808   0.5931  727.351   28.287  730.220   33.194  719.740   54.059   26.959   0.6156   26.657   1.0140 0.3016510 1.186230 
1 1 1   10   27   17 o   9.5616   0.7344   92.639   12.576   92.533   14.802   92.914   23.841   9.5818   0.7724   9.5415   1.2493 0.4033756E-01 1.468835 
1 1 1   10   27   18 o   6.9875   0.9992   49.604   13.251   40.507   16.832   64.435   21.491   6.1672   1.3970   7.8079   1.4289 -1.640725 1.998368 
1 1 1   10   27   19 o   4.5912   1.1471   17.257   12.994   10.614   16.384   28.520   21.333   3.8767   1.4945   5.3057   1.7407 -1.429035 2.294197 
1 1 1   10   27   20 o   21.045   0.6406  444.729   25.739  436.005   31.824  461.229   43.768   20.787   0.7655   21.303   1.0273 -0.5163193 1.281118 
1 1 1   10   27   21 o   14.768   0.6784  217.030   19.278  206.333   23.917  236.867   32.571   14.284   0.8372   15.252   1.0678 -0.9674883 1.356848 
1 1 1   10   27   22 o   12.272   0.8892  152.651   21.824  152.651   21.824   0.0000   0.0000   12.272   0.8892  ?   ?       ?      ? 
1 1 1   10   27   23 o   17.874   0.6275  321.785   22.432  321.785   22.432   0.0000   0.0000   17.874   0.6275  ?   ?       ?      ? 
1 1 1   10   27   24 o   21.791   0.6164  478.571   26.865  478.571   26.865   0.0000   0.0000   21.791   0.6164  ?   ?       ?      ? 
1 1 1   10   27   25 o   18.684   0.6356  352.398   23.750  352.398   23.750   0.0000   0.0000   18.684   0.6356  ?   ?       ?      ? 
1 1 1   10   27   26 o   6.5145   1.1924   45.199   14.964   45.199   14.964   0.0000   0.0000   6.5145   1.1924  ?   ?       ?      ? 
1 1 1   10   27   27 f   16.408   0.6649  278.436   18.633  280.972   21.454  270.652   37.589   16.667   0.6436   16.150   1.1637 0.5163021 1.329850 
1 1 1   10   27   28 o   5.9963   1.1453   41.962   13.598   46.061   16.093   31.728   25.425   6.5227   1.2793   5.4698   1.9000 1.052829 2.290560 
1 1 1   10   27   29 o   8.3076   1.1000   74.953   15.572   74.135   18.027   77.355   30.904   8.4507   1.0666   8.1646   1.9241 0.2861471 2.199959 
1 1 1   10   27   30 o   5.5933   1.2688   34.526   14.137   35.459   15.666   30.433   32.813   5.6492   1.3949   5.5374   2.1199 0.1117697 2.537614 
1 1 1   10   27   31 o   15.719   0.7667  247.762   21.198  235.663   24.463  284.227   42.469   15.146   0.8076   16.291   1.3034 -1.144703 1.533316 
1 1 1   10   27   32 o   3.6992   1.1552  -7.7686   12.433 -13.7139   13.549   23.936   31.288   2.3325   1.1024   5.0659   2.0304 -2.733403 2.310399 
1 1 1   10   27   33 o   5.1286   1.1990   32.695   14.246   38.208   15.777   8.3608   33.148   5.7712   1.3846   4.4860   1.9579 1.285256 2.397994 
1 1 1   10   27   34 o   8.0350   1.1098   75.511   13.120   75.719   14.402   74.498   31.809   8.5161   0.8456   7.5539   2.0522 0.9622107 2.219539 
1 1 1   10   27   35 o   11.644   0.7992  132.838   14.819  123.488   16.360  175.582   34.978   10.894   0.7509   12.394   1.4111 -1.500021 1.598424 
1 1 1   10   27   36 o   3.6240   1.1146   6.3748   13.763   9.3411   15.668  -3.6500   28.802   3.4979   1.4243   3.7500   1.7149 -0.2521138 2.229193 
1 1 1   10   27   37 o   4.2679   1.2201   14.100   13.751   7.7579   15.562   36.694   29.373   3.3618   1.3991   5.1740   1.9992 -1.812249 2.440125 
1 1 1   10   28    0 o   19.797   0.4974  385.661   18.200  372.893   21.732  415.654   33.308   19.278   0.5636   20.316   0.8197 -1.037685 0.9948134 
1 1 1   10   28    1 o   15.470   0.5256  248.449   14.689  259.906   17.605  222.200   26.649   16.096   0.5469   14.843   0.8977 1.252863 1.051135 
1 1 1   10   28    2 o   11.417   0.5437  131.203   11.549  131.262   13.976  131.076   20.506   11.434   0.6111   11.400   0.8994 0.3436852E-01 1.087391 
1 1 1   10   28    3 o   24.283   0.5251  589.939   23.515  584.883   28.189  601.511   42.643   24.140   0.5839   24.426   0.8729 -0.2858067 1.050165 
1 1 1   10   28    4 o   13.328   0.5343  182.358   13.177  188.777   16.024  168.946   23.160   13.714   0.5842   12.942   0.8948 0.7723446 1.068585 
1 1 1   10   28    5 o   22.182   0.5229  494.174   21.495  492.828   25.904  497.151   38.517   22.158   0.5845   22.206   0.8673 -0.4747581E-01 1.045846 
1 1 1   10   28    6 o   4.9780   0.8520   28.479   8.7157   36.266   10.689   13.033   15.055   5.9960   0.8914   3.9600   1.4522 2.036029 1.703917 
1 1 1   10   28    7 o   32.302   0.6343  1047.08   39.961  1027.78   50.921  1078.00   64.473   31.947   0.7970   32.658   0.9871 -0.7105179 1.268665 
1 1 1   10   28    8 o   20.055   0.5742  404.493   22.602  401.787   29.233  408.514   35.639   19.985   0.7314   20.124   0.8855 -0.1388149 1.148480 
1 1 1   10   28    9 o   25.888   0.5994  673.019   30.288  663.895   38.702  687.440   48.655   25.684   0.7534   26.091   0.9324 -0.4073544 1.198754 
1 1 1   10   28   10 o   21.016   0.5800  442.342   23.790  432.896   30.333  457.438   38.346   20.743   0.7312   21.289   0.9006 -0.5463982 1.160034 
1 1 1   10   28   11 o   16.271   0.5876  264.247   18.706  254.753   23.887  279.298   30.077   15.909   0.7508   16.633   0.9041 -0.7244587 1.175178 
1 1 1   10   28   12 o   7.9612   0.7752   63.028   12.145   57.734   15.594   71.192   19.364   7.5508   1.0326   8.3716   1.1565 -0.8207769 1.550404 
1 1 1   10   28   13 o   32.736   0.6141  1072.89   36.017  1062.11   42.299  1101.33   68.686   32.505   0.6506   32.967   1.0417 -0.4615135 1.228235 
1 1 1   10   28   14 o   7.7120   0.7693   57.554   11.063   53.015   13.197   68.283   20.290   7.2421   0.9111   8.1819   1.2399 -0.9397264 1.538690 
1 1 1   10   28   15 o   16.439   0.5538  259.269   16.845  239.797   19.970  307.288   31.361   15.443   0.6466   17.436   0.8993 -1.993693 1.107620 
1 1 1   10   28   16 o   14.845   0.5719  222.435   15.658  222.594   18.816  222.077   28.235   14.879   0.6323   14.811   0.9532 0.6821918E-01 1.143842 
1 1 1   10   28   17 o   17.454   0.5742  304.219   18.229  299.539   21.597  315.812   33.993   17.257   0.6257   17.651   0.9629 -0.3934212 1.148382 
1 1 1   10   28   18 o   20.200   0.6210  408.801   24.217  397.559   30.316  428.624   40.256   19.849   0.7637   20.550   0.9795 -0.7013950 1.241979 
1 1 1   10   28   19 o   13.037   0.6861  165.622   17.453  142.671   21.930  205.271   28.823   11.863   0.9243   14.210   1.0142 -2.346991 1.372146 
1 1 1   10   28   20 o   15.307   0.6857  241.261   19.865  248.484   24.641  227.851   33.573   15.681   0.7857   14.934   1.1241 0.7467251 1.371447 
1 1 1   10   28   21 o   12.145   0.7180  143.569   16.963  122.923   21.185  180.456   28.317   10.994   0.9635   13.297   1.0648 -2.302241 1.435993 
1 1 1   10   28   22 o   12.938   0.7072  166.630   17.634  156.138   21.874  186.107   29.802   12.399   0.8821   13.478   1.1056 -1.078620 1.414376 
1 1 1   10   28   23 o   14.599   0.6522  215.208   19.044  215.208   19.044   0.0000   0.0000   14.599   0.6522  ?   ?       ?      ? 
1 1 1   10   28   24 o   14.888   0.6555  223.997   19.518  223.997   19.518   0.0000   0.0000   14.888   0.6555  ?   ?       ?      ? 
1 1 1   10   28   25 o   12.222   0.7093  151.371   17.337  151.371   17.337   0.0000   0.0000   12.222   0.7093  ?   ?       ?      ? 
1 1 1   10   28   26 o   20.987   0.6230  445.619   26.150  445.619   26.150   0.0000   0.0000   20.987   0.6230  ?   ?       ?      ? 
1 1 1   10   28   27 f   12.305   0.6989  148.409   14.779  141.381   16.845  171.908   30.801   11.794   0.7142   12.816   1.2017 -1.022457 1.397850 
1 1 1   10   28   28 o   8.6204   0.9550   77.250   14.750   73.101   17.541   87.267   27.254   8.3906   1.0453   8.8503   1.5986 -0.4596643 1.909981 
1 1 1   10   28   29 o   5.2689   1.1649   30.395   12.860   29.939   15.272   31.506   23.842   5.1821   1.4278   5.3556   1.8411 -0.1734953 2.329867 
1 1 1   10   28   30 o   15.709   0.6794  248.752   19.983  234.720   24.046  280.072   35.926   15.112   0.7956   16.306   1.1016 -1.194369 1.358866 
1 1 1   10   28   31 o   4.9688   1.2116   28.561   13.766   31.839   15.367   15.243   30.972   5.2698   1.4242   4.6678   1.9605 0.6020021 2.423154 
1 1 1   10   28   32 o   9.8451   0.9342   91.072   15.854   77.587   17.844  141.594   34.539   8.5420   1.0445   11.148   1.5491 -2.606203 1.868325 
1 1 1   10   28   33 o   10.203   0.8621   91.200   13.725   79.360   14.919  156.405   35.012   8.7072   0.8567   11.699   1.4963 -2.992319 1.724186 
1 1 1   10   28   34 o   11.938   0.9091  155.224   18.660  150.679   21.462  169.298   37.768   11.923   0.9000   11.953   1.5798 -0.3062534E-01 1.818220 
1 1 1   10   28   35 o   5.5404   1.3218   34.483   14.877   28.498   16.731   57.090   32.517   4.8265   1.5381   6.2544   2.1501 -1.427841 2.643586 
1 1 1   10   28   36 o   4.5061   1.2202   16.611   13.701   7.5151   15.677   46.024   28.193   3.3537   1.4007   5.6585   1.9983 -2.304722 2.440325 
1 1 1   10   29    0 o   7.7187   0.7458   69.272   9.2640   78.794   10.979   45.732   17.262   8.8576   0.6197   6.5798   1.3568 2.277780 1.491648 
1 1 1   10   29    1 o   5.2324   0.8450   29.652   8.1436   31.745   9.6306   24.400   15.255   5.6112   0.8582   4.8536   1.4558 0.7576089 1.689936 
1 1 1   10   29    2 o   15.399   0.5009  231.620   14.466  219.685   17.429  258.041   25.933   14.793   0.5891   16.005   0.8102 -1.211767 1.001711 
1 1 1   10   29    3 f   17.873   0.5096  321.195   16.894  320.972   20.386  321.685   30.185   17.883   0.5700   17.864   0.8449 0.1919556E-01 1.019167 
1 1 1   10   29    4 o   18.830   0.5111  357.466   17.890  358.834   21.653  354.524   31.756   18.908   0.5726   18.752   0.8467 0.1552029 1.022152 
1 1 1   10   29    5 f   29.097   0.5635  854.541   29.964  857.094   35.779  848.545   54.834   29.213   0.6124   28.982   0.9460 0.2319221 1.126915 
1 1 1   10   29    6 o   8.3289   0.6607   74.333   10.116   83.287   12.579   57.940   17.021   9.1011   0.6911   7.5566   1.1262 1.544480 1.321325 
1 1 1   10   29    7 o   25.218   0.5861  640.646   28.966  639.038   37.389  643.061   45.810   25.199   0.7419   25.238   0.9076 -0.3931999E-01 1.172200 
1 1 1   10   29    8 o   25.416   0.5887  647.494   29.355  632.489   37.792  670.316   46.608   25.065   0.7539   25.766   0.9044 -0.7008820 1.177434 
1 1 1   10   29    9 o   14.870   0.5801  218.666   17.082  191.305   22.364  256.990   26.467   13.776   0.8117   15.964   0.8289 -2.188139 1.160154 
1 1 1   10   29   10 o   20.802   0.5728  431.793   23.354  414.618   29.907  458.634   37.386   20.292   0.7369   21.312   0.8771 -1.019567 1.145589 
1 1 1   10   29   11 o   14.558   0.5975  215.246   17.008  220.519   22.014  207.439   26.788   14.796   0.7439   14.321   0.9353 0.4754972 1.195057 
1 1 1   10   29   12 o   21.406   0.5867  459.711   24.443  450.991   31.038  473.950   39.663   21.161   0.7334   21.650   0.9160 -0.4889927 1.173398 
1 1 1   10   29   13 o   19.128   0.5572  369.695   19.462  370.794   23.227  367.106   35.657   19.209   0.6046   19.047   0.9360 0.1611462 1.114303 
1 1 1   10   29   14 o   29.725   0.6099  904.633   32.231  919.071   37.932  867.134   61.132   30.231   0.6274   29.218   1.0461 1.012547 1.219820 
1 1 1   10   29   15 o   8.7784   0.8033   85.176   12.037   93.394   14.465   66.676   21.704   9.6225   0.7516   7.9344   1.4198 1.688150 1.606515 
1 1 1   10   29   16 o   24.673   0.5834  615.940   25.694  616.804   30.196  613.674   48.910   24.763   0.6097   24.582   0.9948 0.1813831 1.166800 
1 1 1   10   29   17 o   12.549   0.6307  157.992   15.593  151.036   20.185  168.289   24.558   12.222   0.8258   12.877   0.9535 -0.6554947 1.261399 
1 1 1   10   29   18 o   9.7942   0.7306   97.481   14.000   96.618   17.993   98.805   22.286   9.7576   0.9220   9.8309   1.1335 -0.7327938E-01 1.461121 
1 1 1   10   29   19 o   14.112   0.6558  196.517   18.123  175.748   22.970  230.763   29.495   13.165   0.8724   15.059   0.9793 -1.893435 1.311557 
1 1 1   10   29   20 o   18.185   0.6421  333.401   22.546  325.658   28.261  346.958   37.393   17.934   0.7879   18.436   1.0141 -0.5022373 1.284251 
1 1 1   10   29   21 o   29.502   0.6678  883.608   37.467  873.643   46.219  902.707   63.987   29.351   0.7874   29.654   1.0789 -0.3033314 1.335645 
1 1 1   10   29   22 o   7.5198   0.9895   56.119   14.207   40.379   17.803   83.718   23.574   6.0784   1.4786   8.9613   1.3153 -2.882895 1.978994 
1 1 1   10   29   23 o   14.419   0.8273  211.639   23.858  211.639   23.858   0.0000   0.0000   14.419   0.8273  ?   ?       ?      ? 
1 1 1   10   29   24 o   3.3609   1.2957   8.3585   12.316   8.3585   12.316   0.0000   0.0000   3.3609   1.2957  ?   ?       ?      ? 
1 1 1   10   29   25 o   9.7389   0.7836   96.696   15.263   96.696   15.263   0.0000   0.0000   9.7389   0.7836  ?   ?       ?      ? 
1 1 1   10   29   26 o   11.125   0.7351  126.024   16.355  126.024   16.355   0.0000   0.0000   11.125   0.7351  ?   ?       ?      ? 
1 1 1   10   29   27 o   11.778   0.7319  147.439   14.569  150.577   16.769  137.781   29.419   12.164   0.6893   11.391   1.2913 0.7732525 1.463776 
1 1 1   10   29   28 o   3.5969   1.0148   7.4583   11.842   16.604   14.130 -14.1217   21.705   4.0560   1.4160   3.1379   1.4541 0.9180562 2.029681 
1 1 1   10   29   29 o   11.639   0.7398  137.987   16.243  129.325   19.669  156.562   28.802   11.168   0.8806   12.111   1.1891 -0.9433975 1.479659 
1 1 1   10   29   30 f   3.4364   1.0225  -5.7527   11.553 -16.5757   13.595   22.385   21.920   2.2370   1.0705   4.6358   1.7424 -2.398769 2.044954 
1 1 1   10   29   31 o   6.9510   1.0464   50.654   13.297   40.649   15.866   74.266   24.374   5.9555   1.3617   7.9466   1.5892 -1.991014 2.092763 
1 1 1   10   29   32 o   4.3284   1.1594   17.501   12.428   14.203   14.444   26.903   24.386   3.7921   1.4165   4.8647   1.8358 -1.072643 2.318773 
1 1 1   10   29   33 o   11.448   0.8780  143.010   15.054  141.353   16.566  150.862   36.070   11.667   0.7099   11.229   1.6061 0.4381866 1.755979 
1 1 1   10   29   34 o   3.9719   1.1877   3.2930   13.544  -5.0027   15.169   35.911   30.079   2.7484   1.2520   5.1954   2.0187 -2.446969 2.375461 
1 1 1   10   30    0 o   14.515   0.5173  210.913   13.650  209.351   16.193  214.745   25.370   14.442   0.5606   14.589   0.8695 -0.1466942 1.034585 
1 1 1   10   30    1 o   24.212   0.5240  583.503   23.288  573.774   27.760  606.613   42.786   23.905   0.5806   24.518   0.8725 -0.6126556 1.048063 
1 1 1   10   30    2 o   12.848   0.5215  162.478   12.552  156.052   15.142  176.588   22.439   12.464   0.6074   13.231   0.8479 -0.7669802 1.043052 
1 1 1   10   30    3 o   12.507   0.5209  152.211   12.323  142.221   14.934  173.533   21.817   11.897   0.6276   13.118   0.8316 -1.220830 1.041837 
1 1 1   10   30    4 o   30.804   0.5684  948.355   32.084  936.288   38.238  977.064   58.979   30.524   0.6263   31.084   0.9487 -0.5598354 1.136807 
1 1 1   10   30    5 o   14.765   0.5212  220.440   14.425  222.193   17.608  216.863   25.155   14.873   0.5919   14.657   0.8581 0.2155037 1.042461 
1 1 1   10   30    6 o   14.832   0.5174  219.221   14.522  214.570   17.768  228.583   25.206   14.613   0.6079   15.050   0.8374 -0.4372282 1.034805 
1 1 1   10   30    7 o   12.733   0.5919  165.633   14.840  178.032   19.817  149.805   22.391   13.294   0.7453   12.172   0.9198 1.122539 1.183865 
1 1 1   10   30    8 o   11.628   0.6166  138.824   14.071  152.409   18.813  121.572   21.200   12.298   0.7649   10.958   0.9673 1.339622 1.233171 
1 1 1   10   30    9 o   29.532   0.6196  882.244   35.691  886.161   45.749  876.151   57.053   29.650   0.7715   29.414   0.9698 0.2356644 1.239243 
1 1 1   10   30   10 o   23.876   0.5790  567.224   27.128  535.762   34.730  616.462   43.447   23.056   0.7532   24.696   0.8796 -1.640371 1.158012 
1 1 1   10   30   11 o   8.8590   0.7227   80.971   12.547   87.984   16.661   71.781   19.073   9.3252   0.8933   8.3928   1.1363 0.9324217 1.445365 
1 1 1   10   30   12 o   6.1781   0.9188   44.048   11.369   62.887   15.022   18.796   17.392   7.8751   0.9538   4.4810   1.5706 3.394175 1.837527 
1 1 1   10   30   13 o   23.142   0.5589  538.314   23.565  534.777   28.010  546.883   43.594   23.058   0.6074   23.225   0.9385 -0.1668377 1.117893 
1 1 1   10   30   14 o   11.460   0.6018  127.465   13.034  117.381   15.750  149.384   23.220   10.788   0.7300   12.133   0.9569 -1.344798 1.203584 
1 1 1   10   30   15 o   12.417   0.5915  149.973   13.710  140.071   16.407  172.895   24.962   11.787   0.6960   13.048   0.9566 -1.260984 1.182971 
1 1 1   10   30   16 o   16.938   0.5871  295.777   17.935  303.269   21.353  277.830   33.049   17.356   0.6152   16.521   1.0002 0.8351097 1.174261 
1 1 1   10   30   17 o   8.6414   0.7204   74.194   11.675   70.730   14.086   81.795   20.864   8.3538   0.8431   8.9289   1.1683 -0.5750551 1.440777 
1 1 1   10   30   18 o   6.0943   0.9162   43.703   10.657   54.346   13.292   24.548   17.832   7.3086   0.9093   4.8800   1.5909 2.428598 1.832473 
1 1 1   10   30   19 o   10.031   0.7454  105.494   14.580  117.946   19.415   89.386   22.082   10.759   0.9022   9.3035   1.1867 1.455558 1.490778 
1 1 1   10   30   20 o   6.6731   1.0360   46.771   13.344   36.940   17.251   61.416   21.056   5.8134   1.4799   7.5328   1.4503 -1.719398 2.072055 
1 1 1   10   30   21 o   4.8319   1.1274   24.249   12.501   24.805   16.069   23.398   19.897   4.8289   1.5032   4.8348   1.6807 -0.5863667E-02 2.254872 
1 1 1   10   30   22 o   16.901   0.6591  292.714   21.372  292.376   26.714  293.314   35.621   16.947   0.7882   16.856   1.0566 0.9129715E-01 1.318201 
1 1 1   10   30   23 o   4.0216   1.0937   10.751   12.538   3.2572   16.352   21.442   19.532   3.3839   1.4230   4.6593   1.6614 -1.275449 2.187495 
1 1 1   10   30   24 o   10.089   0.7609  103.747   15.354  103.747   15.354   0.0000   0.0000   10.089   0.7609  ?   ?       ?      ? 
1 1 1   10   30   25 o   11.503   0.7154  134.768   16.459  134.768   16.459   0.0000   0.0000   11.503   0.7154  ?   ?       ?      ? 
1 1 1   10   30   26 o   11.963   0.6920  145.849   16.557  145.849   16.557   0.0000   0.0000   11.963   0.6920  ?   ?       ?      ? 
1 1 1   10   30   27 o   4.9954   1.4143   28.022   14.769   28.022   14.769   0.0000   0.0000   4.9954   1.4143  ?   ?       ?      ? 
1 1 1   10   30   28 f   11.750   0.7546  145.520   16.534  143.827   20.047  149.120   29.239   11.767   0.8519   11.734   1.2459 0.3240204E-01 1.509267 
1 1 1   10   30   29 o   12.036   0.7392  147.442   16.752  135.396   20.186  174.092   30.024   11.380   0.8869   12.691   1.1829 -1.311012 1.478442 
1 1 1   10   30   30 o   16.197   0.6628  266.074   20.150  247.120   24.246  308.388   36.227   15.425   0.7859   16.968   1.0675 -1.542241 1.325641 
1 1 1   10   30   31 o   4.1568   1.1232   14.551   12.573   7.3798   15.369   29.061   21.861   3.3937   1.3995   4.9200   1.7573 -1.526340 2.246441 
1 1 1   10   30   32 o   6.3057   1.1153   50.386   13.713   53.658   16.839   43.943   23.628   6.8228   1.2811   5.7886   1.8260 1.034221 2.230609 
1 1 1   10   30   33 o   3.5631   0.9405   10.509   11.249   23.381   12.941 -29.2854   22.754   4.4222   1.3441   2.7039   1.3159 1.718349 1.881001 
1 1 1   10   31    0 o   11.088   0.5578  120.757   11.114  116.844   13.010  131.330   21.382   10.783   0.6032   11.393   0.9384 -0.6099510 1.115553 
1 1 1   10   31    1 o   14.352   0.5117  199.290   13.605  186.968   16.184  228.971   25.119   13.642   0.5932   15.062   0.8338 -1.420357 1.023303 
1 1 1   10   31    2 o   13.416   0.5384  184.569   13.169  189.440   15.796  173.464   23.849   13.733   0.5751   13.098   0.9104 0.6354103 1.076855 
1 1 1   10   31    3 o   14.681   0.5094  211.146   14.052  200.604   16.967  234.170   25.074   14.129   0.6004   15.233   0.8230 -1.103784 1.018759 
1 1 1   10   31    4 o   24.886   0.5339  624.390   24.470  624.728   29.372  623.623   44.244   24.935   0.5890   24.837   0.8907 0.9813499E-01 1.067809 
1 1 1   10   31    5 o   22.449   0.5099  489.159   21.530  456.368   25.937  561.820   38.610   21.307   0.6087   23.591   0.8183 -2.284142 1.019857 
1 1 1   10   31    6 o   14.872   0.5239  225.883   14.610  231.727   17.927  214.327   25.211   15.184   0.5903   14.560   0.8658 0.6238298 1.047897 
1 1 1   10   31    7 o   19.842   0.5609  392.942   22.044  366.955   28.880  429.214   34.120   19.073   0.7571   20.611   0.8277 -1.537361 1.121748 
1 1 1   10   31    8 o   15.642   0.5680  245.023   17.659  229.494   23.444  265.388   26.847   15.079   0.7774   16.205   0.8284 -1.126209 1.136015 
1 1 1   10   31    9 o   5.1187   0.9523   28.043   10.057   34.658   13.999   20.985   14.459   5.7098   1.2596   4.5277   1.4285 1.182120 1.904544 
1 1 1   10   31   10 o   14.328   0.5767  206.240   16.360  199.114   21.508  216.025   25.203   14.045   0.7657   14.611   0.8625 -0.5660391 1.153310 
1 1 1   10   31   11 o   24.128   0.5920  590.477   27.791  595.792   35.518  582.086   44.628   24.302   0.7308   23.955   0.9315 0.3466549 1.183951 
1 1 1   10   31   12 o   8.5865   0.7359   75.100   12.476   75.066   16.397   75.147   19.228   8.5968   0.9537   8.5762   1.1210 0.2062511E-01 1.471776 
1 1 1   10   31   13 o   21.688   0.5543  479.351   21.944  485.076   26.245  466.050   40.004   21.954   0.5977   21.421   0.9338 0.5330887 1.108692 
1 1 1   10   31   14 o   7.4459   0.7401   53.862   10.661   46.551   13.190   67.632   18.103   6.7625   0.9752   8.1294   1.1135 -1.366915 1.480154 
1 1 1   10   31   15 o   8.5563   0.7054   73.369   11.436   70.663   13.969   78.869   19.912   8.3466   0.8368   8.7660   1.1357 -0.4194345 1.410728 
1 1 1   10   31   16 o   22.804   0.5571  515.279   23.198  498.600   27.459  556.870   43.360   22.234   0.6175   23.373   0.9276 -1.139002 1.114296 
1 1 1   10   31   17 o   11.117   0.6409  123.188   13.268  118.472   15.934  133.848   23.958   10.814   0.7367   11.420   1.0490 -0.6051931 1.281858 
1 1 1   10   31   18 f   18.699   0.5899  360.508   19.672  366.543   23.210  345.109   37.071   19.056   0.6090   18.342   1.0106 0.7143154 1.179856 
1 1 1   10   31   19 o   10.334   0.6220  106.794   12.326  101.565   15.227  116.730   20.990   10.001   0.7613   10.667   0.9839 -0.6662350 1.244046 
1 1 1   10   31   20 o   16.673   0.6229  285.152   20.303  288.210   26.193  280.549   32.137   16.827   0.7783   16.520   0.9727 0.3066788 1.245743 
1 1 1   10   31   21 o   9.3524   0.7991   90.024   14.747   85.260   19.149   96.967   23.119   9.0750   1.0550   9.6298   1.2004 -0.5547752 1.598141 
1 1 1   10   31   22 o   19.107   0.6440  378.409   23.576  387.276   29.623  363.088   38.940   19.493   0.7598   18.721   1.0400 0.7721443 1.288028 
1 1 1   10   31   23 o   9.3373   0.8178   91.105   14.867   90.170   18.956   92.600   23.964   9.3240   1.0165   9.3506   1.2814 -0.2658558E-01 1.635635 
1 1 1   10   31   24 o   10.584   0.9406  115.913   19.910  115.913   19.910   0.0000   0.0000   10.584   0.9406  ?   ?       ?      ? 
1 1 1   10   31   25 o   12.091   0.6829  149.163   16.515  149.163   16.515   0.0000   0.0000   12.091   0.6829  ?   ?       ?      ? 
1 1 1   10   31   26 o   2.7195   1.1717   0.4008   11.562   0.4008   11.562   0.0000   0.0000   2.7195   1.1717  ?   ?       ?      ? 
1 1 1   10   31   27 o   2.9661   1.3367  -4.9217   16.733  -4.9217   16.733   0.0000   0.0000   2.9661   1.3367  ?   ?       ?      ? 
1 1 1   10   31   28 o   6.1303   1.1570   43.985   14.321   37.246   18.603   53.789   22.437   5.5920   1.5887   6.6687   1.6824 -1.076694 2.313967 
1 1 1   10   31   29 o   17.072   0.6873  315.198   21.867  326.110   26.853  293.721   37.673   17.719   0.7578   16.426   1.1468 1.293175 1.374503 
1 1 1   10   31   30 o   6.6492   1.1310   49.019   14.142   37.960   16.998   73.888   25.489   5.6021   1.4909   7.6962   1.7012 -2.094018 2.262031 
1 1 1   10   31   31 o   6.2131   1.1455   44.683   13.516   37.243   16.155   62.042   24.677   5.5353   1.4441   6.8908   1.7785 -1.355433 2.290962 
1 1 1   10   31   32 o   2.9542   0.9529  -3.9777   12.119  -1.8688   15.075  -7.8307   20.376   2.8545   1.2790   3.0540   1.4130 -0.1994722 1.905859 
1 1 1   10   32    0 o   13.467   0.5165  171.325   12.729  156.102   14.930  211.856   24.361   12.459   0.5991   14.475   0.8415 -2.016244 1.032968 
1 1 1   10   32    1 o   7.0581   0.7653   53.651   9.0489   56.033   10.583   47.172   17.451   7.4562   0.7097   6.6599   1.3562 0.7962532 1.530670 
1 1 1   10   32    2 o   30.971   0.5687  957.306   32.116  940.963   38.102  997.415   59.690   30.582   0.6229   31.359   0.9517 -0.7774010 1.137452 
1 1 1   10   32    3 f   21.196   0.5198  453.724   20.275  454.719   24.331  451.462   36.673   21.269   0.5720   21.122   0.8681 0.1471176 1.039626 
1 1 1   10   32    4 o   12.975   0.5425  171.948   13.033  175.435   15.794  164.506   23.074   13.207   0.5979   12.743   0.9054 0.4647369 1.085008 
1 1 1   10   32    5 o   6.6896   0.7773   48.731   9.3177   53.396   11.499   39.810   15.901   7.2705   0.7908   6.1087   1.3385 1.161739 1.554627 
1 1 1   10   32    6 o   12.654   0.5436  162.141   12.958  163.046   15.887  160.342   22.398   12.728   0.6241   12.580   0.8902 0.1477041 1.087200 
1 1 1   10   32    7 f   12.460   0.5909  157.827   14.595  163.418   19.606  150.880   21.857   12.719   0.7707   12.200   0.8958 0.5190811 1.181700 
1 1 1   10   32    8 o   11.543   0.6121  135.988   14.005  144.959   19.012  125.345   20.707   11.974   0.7939   11.112   0.9318 0.8624001 1.224120 
1 1 1   10   32    9 o   15.737   0.5681  249.187   17.786  238.272   23.768  263.079   26.814   15.353   0.7740   16.120   0.8317 -0.7661486 1.136162 
1 1 1   10   32   10 f   15.613   0.5723  246.884   17.650  247.756   23.244  245.696   27.127   15.660   0.7421   15.565   0.8714 0.9510899E-01 1.144589 
1 1 1   10   32   11 o   3.5079   0.9406   8.3845   9.3669   2.3252   13.100   14.722   13.398   3.0617   1.2797   3.9540   1.3789 -0.8922911 1.881270 
1 1 1   10   32   12 o   20.844   0.5731  436.374   23.467  419.387   30.206  462.238   37.273   20.361   0.7418   21.328   0.8738 -0.9673290 1.146187 
1 1 1   10   32   13 o   12.274   0.5701  150.775   13.265  146.449   16.239  159.450   22.996   12.039   0.6744   12.508   0.9193 -0.4682274 1.140125 
1 1 1   10   32   14 o   8.6559   0.7087   80.954   11.263   89.609   13.945   64.712   19.103   9.4044   0.7414   7.9073   1.2079 1.497122 1.417305 
1 1 1   10   32   15 o   22.791   0.5484  514.510   23.027  495.420   27.414  560.258   42.436   22.152   0.6188   23.430   0.9056 -1.278170 1.096801 
1 1 1   10   32   16 o   22.650   0.5569  515.784   23.072  507.686   27.454  535.255   42.570   22.422   0.6122   22.878   0.9304 -0.4555569 1.113740 
1 1 1   10   32   17 o   17.517   0.5504  303.902   17.829  291.285   21.271  333.703   32.691   16.973   0.6266   18.060   0.9051 -1.086805 1.100796 
1 1 1   10   32   18 o   4.1597   1.0046   17.105   9.6020   16.973   11.646   17.385   16.968   4.0349   1.2830   4.2844   1.5461 -0.2495661 2.009127 
1 1 1   10   32   19 o   6.4618   0.9206   47.358   10.720   51.496   12.908   38.164   19.241   7.0822   0.9113   5.8415   1.5998 1.240758 1.841205 
1 1 1   10   32   20 o   5.3317   0.9240   30.709   9.5812   29.023   12.204   33.419   15.469   5.1654   1.2036   5.4980   1.4023 -0.3326025 1.848028 
1 1 1   10   32   21 o   8.6999   0.7722   79.104   13.388   80.728   18.300   77.234   19.637   8.8136   1.0382   8.5862   1.1435 0.2273397 1.544480 
1 1 1   10   32   22 o   4.9943   1.1172   27.512   12.399   27.474   16.213   27.567   19.243   4.9741   1.5029   5.0145   1.6536 -0.4044151E-01 2.234480 
1 1 1   10   32   23 o   2.9815   0.9334  -4.4515   11.021 -10.1717   14.562   3.2190   16.863   2.5801   1.1940   3.3830   1.4350 -0.8028662 1.866819 
1 1 1   10   32   24 o   4.4237   1.4912   21.243   15.635   21.243   15.635   0.0000   0.0000   4.4237   1.4912  ?   ?       ?      ? 
1 1 1   10   32   25 o   6.1279   1.1231   41.228   13.258   41.228   13.258   0.0000   0.0000   6.1279   1.1231  ?   ?       ?      ? 
1 1 1   10   32   26 o   6.1095   1.1236   41.106   13.223   41.106   13.223   0.0000   0.0000   6.1095   1.1236  ?   ?       ?      ? 
1 1 1   10   32   27 o   4.1391   1.4746   18.416   15.384   18.416   15.384   0.0000   0.0000   4.1391   1.4746  ?   ?       ?      ? 
1 1 1   10   32   28 o   2.6499   1.2208  -7.7708   14.973  -7.7708   14.973   0.0000   0.0000   2.6499   1.2208  ?   ?       ?      ? 
1 1 1   10   32   29 o   5.3708   1.1181   36.526   12.769   39.421   15.820   31.115   21.630   5.7530   1.3904   4.9885   1.7514 0.7645578 2.236175 
1 1 1   10   32   30 o   8.5307   1.0172   92.071   14.797  100.701   17.802   72.779   26.616   9.6720   0.9203   7.3895   1.8143 2.282566 2.034360 
1 1 1   10   33    0 o   4.5090   0.9271   18.596   7.7462   15.921   8.7898   27.898   16.390   3.8925   1.0872   5.1254   1.5020 -1.232936 1.854220 
1 1 1   10   33    1 o   20.723   0.5079  417.454   19.363  394.569   22.937  474.203   36.120   19.804   0.5791   21.641   0.8345 -1.836897 1.015768 
1 1 1   10   33    2 o   4.9652   0.9007   24.969   8.2468   23.374   9.6498   29.287   15.882   4.6980   1.0531   5.2324   1.4614 -0.5343661 1.801315 
1 1 1   10   33    3 o   5.1361   0.8792   25.944   8.3409   22.362   9.9013   34.698   15.479   4.5891   1.0942   5.6830   1.3765 -1.093952 1.758386 
1 1 1   10   33    4 o   8.2974   0.6850   75.445   10.089   83.972   12.229   57.280   17.851   9.1254   0.6701   7.4693   1.1949 1.656059 1.369981 
1 1 1   10   33    5 f   12.445   0.5356  154.197   12.626  149.346   15.429  164.031   21.966   12.174   0.6337   12.717   0.8637 -0.5429239 1.071201 
1 1 1   10   33    6 o   24.670   0.5347  614.386   24.383  612.583   29.332  618.420   43.868   24.664   0.5946   24.676   0.8889 -0.1157570E-01 1.069439 
1 1 1   10   33    7 o   12.818   0.5846  166.136   14.902  162.176   19.939  171.147   22.430   12.653   0.7879   12.982   0.8639 -0.3285379 1.169218 
1 1 1   10   33    8 o   12.865   0.5880  167.669   15.065  164.283   20.293  171.827   22.486   12.729   0.7971   13.002   0.8647 -0.2731991 1.176077 
1 1 1   10   33    9 o   23.706   0.5784  564.150   27.131  529.003   35.451  613.838   42.151   22.843   0.7760   24.569   0.8578 -1.726362 1.156719 
1 1 1   10   33   10 o   9.6343   0.6469   95.216   12.349   99.453   16.618   89.991   18.454   9.8898   0.8401   9.3788   0.9838 0.5109844 1.293715 
1 1 1   10   33   11 o   9.2048   0.6603   85.867   12.104   76.412   16.355   97.319   17.999   8.6465   0.9458   9.7632   0.9218 -1.116744 1.320679 
1 1 1   10   33   12 o   8.4674   0.6488   71.347   10.656   65.980   13.316   80.900   17.767   8.0529   0.8268   8.8818   1.0002 -0.8289328 1.297678 
1 1 1   10   33   13 o   8.8334   0.6586   80.917   11.049   83.562   13.775   76.144   18.503   9.0720   0.7592   8.5947   1.0764 0.4772787 1.317244 
1 1 1   10   33   14 o   14.964   0.5519  228.406   15.452  229.554   18.826  226.036   27.048   15.068   0.6247   14.861   0.9100 0.2069864 1.103827 
1 1 1   10   33   15 f   9.2185   0.6383   85.051   11.344   79.807   14.082   94.740   19.143   8.8483   0.7958   9.5886   0.9982 -0.7403183 1.276592 
1 1 1   10   33   16 o   6.3500   0.8460   44.489   9.8149   47.793   12.090   38.103   16.808   6.8285   0.8853   5.8714   1.4419 0.9571066 1.691969 
1 1 1   10   33   17 o   19.075   0.5595  372.772   19.449  374.810   23.207  367.961   35.648   19.244   0.6030   18.906   0.9428 0.3384933 1.119090 
1 1 1   10   33   18 o   5.2788   0.9456   29.146   9.5874   25.464   11.747   36.494   16.593   4.8308   1.2165   5.7267   1.4479 -0.8958259 1.891139 
1 1 1   10   33   19 o   15.807   0.5941  264.465   16.789  275.622   19.994  237.797   30.912   16.488   0.6063   15.126   1.0218 1.361821 1.188150 
1 1 1   10   33   20 o   11.867   0.6558  148.591   14.236  153.302   17.175  138.249   25.448   12.260   0.7005   11.474   1.1089 0.7854586 1.311629 
1 1 1   10   33   21 o   4.1982   0.9902   16.593   10.504   29.290   15.382   5.4956   14.380   5.0987   1.4433   3.2978   1.3561 1.800893 1.980397 
1 1 1   10   33   22 o   6.2763   0.9682   44.616   11.812   47.289   16.468   41.784   16.953   6.5019   1.3116   6.0506   1.4245 0.4513140 1.936367 
1 1 1   10   33   23 o   6.5002   1.0182   49.388   12.740   52.956   16.559   44.213   19.943   6.8986   1.2460   6.1018   1.6106 0.7967014 2.036323 
1 1 1   10   33   24 o   4.0549   1.0767   15.993   11.672   15.165   15.118   17.216   18.364   3.9200   1.4522   4.1898   1.5902 -0.2697554 2.153477 
1 1 1   10   33   25 o   3.8567   1.4499   14.506   15.179   14.506   15.179   0.0000   0.0000   3.8567   1.4499  ?   ?       ?      ? 
1 1 1   10   33   26 o   3.1979   1.3366   5.3262   14.291   5.3262   14.291   0.0000   0.0000   3.1979   1.3366  ?   ?       ?      ? 
1 1 1   10   33   27 o   6.6279   1.2862   50.714   16.435   50.714   16.435   0.0000   0.0000   6.6279   1.2862  ?   ?       ?      ? 
1 1 1   10   33   28 o   8.1032   1.0602   72.145   17.182   72.145   17.182   0.0000   0.0000   8.1032   1.0602  ?   ?       ?      ? 
1 1 1   10   34    0 o   6.4793   0.7780   40.830   8.3619   38.247   9.4769   49.909   17.769   6.1427   0.7714   6.8158   1.3512 -0.6731763 1.555920 
1 1 1   10   34    1 o   15.577   0.5316  246.108   14.803  246.476   17.414  245.149   28.103   15.644   0.5566   15.511   0.9059 0.1328096 1.063247 
1 1 1   10   34    2 o   19.220   0.5108  363.024   18.063  347.103   21.448  401.872   33.503   18.558   0.5778   19.883   0.8425 -1.324072 1.021640 
1 1 1   10   34    3 o   24.003   0.5278  574.263   23.258  560.304   27.689  607.714   42.863   23.575   0.5873   24.430   0.8773 -0.8556347 1.055675 
1 1 1   10   34    4 o   11.559   0.5523  133.205   11.915  129.131   14.360  142.208   21.348   11.309   0.6349   11.810   0.9038 -0.5008020 1.104542 
1 1 1   10   34    5 o   2.5255   0.7924  -2.8351   7.5081  -2.7342   9.1340  -3.0452   13.184   2.2818   1.0106   2.7692   1.2208 -0.4873700 1.584831 
1 1 1   10   34    6 o   12.018   0.5408  145.260   12.294  142.652   15.051  150.487   21.312   11.884   0.6332   12.151   0.8769 -0.2669334 1.081645 
1 1 1   10   34    7 o   19.061   0.5601  366.630   21.174  351.044   27.941  387.653   32.450   18.603   0.7510   19.518   0.8313 -0.9149017 1.120262 
1 1 1   10   34    8 f   24.932   0.5869  631.868   28.816  627.662   37.567  637.879   44.913   24.869   0.7553   24.995   0.8984 -0.1257725 1.173747 
1 1 1   10   34    9 o   13.802   0.5769  192.615   15.859  180.250   21.266  208.104   23.802   13.312   0.7988   14.293   0.8327 -0.9810934 1.153867 
1 1 1   10   34   10 o   10.355   0.6232  109.382   12.841  107.625   17.263  111.559   19.213   10.272   0.8403   10.437   0.9204 -0.1656094 1.246309 
1 1 1   10   34   11 o   7.6094   0.7250   59.599   11.020   56.952   15.137   62.584   16.074   7.4316   1.0184   7.7872   1.0321 -0.3555994 1.449930 
1 1 1   10   34   12 o   18.139   0.5185  327.964   17.774  315.011   21.639  354.826   31.162   17.645   0.6132   18.634   0.8362 -0.9888496 1.036917 
1 1 1   10   34   13 o   18.976   0.5327  366.996   18.904  367.609   23.006  365.720   33.171   19.062   0.6035   18.891   0.8780 0.1709099 1.065350 
1 1 1   10   34   14 o   5.7187   0.8511   33.772   9.2384   27.625   11.656   44.160   15.152   5.0458   1.1766   6.3916   1.2299 -1.345801 1.702107 
1 1 1   10   34   15 o   17.551   0.5358  313.281   17.614  311.493   21.427  317.010   30.934   17.534   0.6110   17.567   0.8805 -0.3244019E-01 1.071697 
1 1 1   10   34   16 o   15.291   0.5545  239.900   15.853  241.331   19.318  236.946   27.744   15.423   0.6263   15.159   0.9151 0.2640409 1.108909 
1 1 1   10   34   17 o   14.861   0.5703  229.027   15.720  233.491   19.095  219.640   27.692   15.161   0.6297   14.561   0.9509 0.6007032 1.140536 
1 1 1   10   34   18 o   12.846   0.5911  168.971   14.306  167.053   17.487  172.854   24.878   12.798   0.6832   12.893   0.9648 -0.9548569E-01 1.182174 
1 1 1   10   34   19 o   5.4382   0.8836   37.118   10.483   52.957   13.157   9.5781   17.349   7.1349   0.9220   3.7415   1.5076 3.393411 1.767180 
1 1 1   10   34   20 o   3.9260   0.9573   12.620   9.6331   3.0320   12.347   27.535   15.400   2.9465   1.2377   4.9056   1.4607 -1.959102 1.914569 
1 1 1   10   34   21 o   12.669   0.6176  168.510   14.284  170.094   17.108  164.864   25.952   12.880   0.6641   12.458   1.0416 0.4218130 1.235271 
1 1 1   10   34   22 o   4.8718   1.0083   27.412   10.842   35.612   15.040   18.540   15.644   5.5659   1.3622   4.1777   1.4871 1.388124 2.016685 
1 1 1   10   34   23 o   6.6983   0.9255   51.065   11.949   50.696   16.614   51.460   17.197   6.6842   1.2895   6.7124   1.3280 -0.2819824E-01 1.851086 
1 1 1   10   34   24 o   5.8981   0.9960   40.400   11.771   28.985   15.849   54.442   17.579   4.9259   1.4853   6.8703   1.3274 -1.944335 1.992039 
1 1 1   10   34   25 o   5.1459   1.0680   33.120   12.145   40.148   15.813   23.012   18.964   5.8230   1.3790   4.4687   1.6312 1.354309 2.136021 
1 1 1   10   34   26 o   11.638   0.8703  144.350   20.258  144.350   20.258   0.0000   0.0000   11.638   0.8703  ?   ?       ?      ? 
1 1 1   10   35    0 o   7.0484   0.7151   47.346   8.5120   44.389   9.5947   58.273   18.445   6.6156   0.7252   7.4812   1.2328 -0.8656044 1.430245 
1 1 1   10   35    1 o   23.723   0.5362  565.411   22.865  557.531   26.894  585.963   43.430   23.507   0.5720   23.939   0.9071 -0.4317627 1.072406 
1 1 1   10   35    2 o   25.123   0.5399  635.563   24.565  627.736   29.051  655.204   46.018   24.938   0.5825   25.309   0.9091 -0.3711033 1.079711 
1 1 1   10   35    3 o   25.629   0.5430  661.127   25.345  651.775   30.076  684.037   47.076   25.404   0.5920   25.853   0.9104 -0.4486370 1.085965 
1 1 1   10   35    4 o   10.693   0.5745  116.341   11.287  116.061   13.522  116.982   20.494   10.711   0.6312   10.674   0.9600 0.3753281E-01 1.148938 
1 1 1   10   35    5 o   8.5940   0.6193   73.332   10.001   69.341   12.071   82.064   17.857   8.2615   0.7306   8.9265   1.0002 -0.6649847 1.238618 
1 1 1   10   35    6 o   16.296   0.5204  270.814   15.779  272.349   19.133  267.550   27.898   16.418   0.5827   16.173   0.8625 0.2442513 1.040850 
1 1 1   10   35    7 o   4.1654   0.9452   18.156   9.1209   22.406   12.209   12.788   13.721   4.5502   1.2851   3.7805   1.3864 0.7697678 1.890331 
1 1 1   10   35    8 o   20.571   0.5650  427.749   23.037  403.420   30.286  461.151   35.488   19.902   0.7609   21.239   0.8354 -1.336857 1.130000 
1 1 1   10   35    9 o   3.6429   0.8914   9.8983   8.9337  -2.1321   12.465   22.606   12.811   2.7176   1.1929   4.5682   1.3248 -1.850628 1.782764 
1 1 1   10   35   10 o   3.4437   0.8554   6.9724   8.5240  -6.1819   11.791   21.374   12.337   2.4403   1.1086   4.4470   1.3031 -2.006770 1.710893 
1 1 1   10   35   11 o   11.070   0.6282  128.697   13.576  150.724   18.531  103.180   19.945   12.154   0.7623   9.9855   0.9987 2.168885 1.256378 
1 1 1   10   35   12 o   13.836   0.5449  200.857   14.212  213.432   17.740  178.322   23.748   14.511   0.6112   13.160   0.9023 1.350840 1.089823 
1 1 1   10   35   13 o   6.0784   0.8101   39.852   9.4182   41.617   12.227   37.277   14.769   6.3394   0.9644   5.8175   1.3019 0.5219069 1.620152 
1 1 1   10   35   14 o   20.077   0.5279  409.774   19.863  405.289   24.149  419.155   34.925   19.985   0.6042   20.170   0.8658 -0.1848564 1.055760 
1 1 1   10   35   15 o   11.648   0.5720  140.816   12.715  144.216   15.904  134.795   21.166   11.895   0.6685   11.401   0.9283 0.4945297 1.143953 
1 1 1   10   35   16 o   3.3495   0.7699   2.0940   8.0101 -17.0515   10.781   25.683   11.967   1.8901   0.9166   4.8089   1.2372 -2.918760 1.539719 
1 1 1   10   35   17 o   13.995   0.5423  196.424   14.481  184.340   17.745  220.516   25.057   13.423   0.6610   14.568   0.8600 -1.144682 1.084680 
1 1 1   10   35   18 o   5.2039   0.9404   30.942   9.7400   31.666   12.701   29.909   15.177   5.3141   1.2207   5.0936   1.4308 0.2204628 1.880720 
1 1 1   10   35   19 o   6.6143   0.8382   48.547   10.451   50.435   13.340   45.547   16.816   6.9159   0.9644   6.3127   1.3712 0.6032405 1.676357 
1 1 1   10   35   20 o   4.2345   0.9732   20.172   9.4128   21.929   12.000   17.361   15.175   4.4005   1.2840   4.0685   1.4629 0.3319578 1.946485 
1 1 1   10   35   21 o   12.583   0.5933  163.414   13.887  159.215   16.735  172.700   24.890   12.429   0.6732   12.736   0.9771 -0.3075018 1.186586 
1 1 1   10   35   22 o   10.194   0.6644  110.825   12.486  111.024   15.055  110.385   22.350   10.335   0.7284   10.054   1.1115 0.2805605 1.328899 
1 1 1   10   35   23 o   10.265   0.7119  114.522   14.313  118.119   18.700  109.433   22.242   10.546   0.8866   9.9833   1.1140 0.5625553 1.423726 
1 1 1   10   35   24 o   8.9211   0.7364   87.310   13.089   89.437   17.925   84.880   19.158   9.0769   0.9874   8.7652   1.0928 0.3116493 1.472836 
1 1 1   10   36    0 o   16.698   0.5651  288.199   18.139  298.584   22.963  270.966   29.581   17.154   0.6693   16.242   0.9107 0.9123154 1.130157 
1 1 1   10   36    1 o   10.830   0.5825  116.403   11.657  111.035   13.888  129.199   21.444   10.462   0.6638   11.199   0.9574 -0.7369986 1.165012 
1 1 1   10   36    2 o   12.221   0.5846  154.753   13.008  157.808   15.575  147.706   23.654   12.482   0.6239   11.961   0.9888 0.5210609 1.169210 
1 1 1   10   36    3 o   12.011   0.5669  141.687   13.121  127.588   16.189  168.684   22.401   11.198   0.7229   12.824   0.8734 -1.626845 1.133736 
1 1 1   10   36    4 o   3.7677   0.8855   9.5348   7.6033   3.2039   8.9247   26.292   14.520   2.6392   1.0748   4.8963   1.4077 -2.257111 1.771095 
1 1 1   10   36    5 o   11.831   0.5639  146.379   12.109  151.424   14.525  134.884   21.924   12.230   0.5938   11.432   0.9589 0.7984486 1.127852 
1 1 1   10   36    6 o   16.581   0.5267  283.303   16.230  288.623   19.732  272.175   28.536   16.886   0.5843   16.276   0.8766 0.6104221 1.053489 
1 1 1   10   36    7 o   25.497   0.5965  669.970   29.844  683.165   38.887  651.064   46.549   25.871   0.7516   25.124   0.9264 0.7471313 1.192910 
1 1 1   10   36    8 o   8.8488   0.6803   81.168   12.016   83.749   16.667   78.375   17.339   9.0067   0.9253   8.6908   0.9976 0.3158979 1.360610 
1 1 1   10   36    9 o   20.481   0.5698  430.037   23.115  429.125   30.638  431.242   35.219   20.492   0.7476   20.471   0.8602 0.2065277E-01 1.139650 
1 1 1   10   36   10 o   4.2622   0.9612   19.482   9.2368   19.873   13.229   19.109   12.902   4.2990   1.3675   4.2254   1.3511 0.7356215E-01 1.922371 
1 1 1   10   36   11 o   5.6245   0.8692   34.884   9.8183   46.594   13.847   23.044   13.923   6.6737   1.0375   4.5753   1.3950 2.098337 1.738485 
1 1 1   10   36   12 o   18.548   0.5264  356.820   18.271  364.944   22.384  340.599   31.628   18.953   0.5905   18.143   0.8716 0.8101273 1.052835 
1 1 1   10   36   13 o   14.416   0.5223  211.953   14.425  208.180   17.929  218.880   24.293   14.289   0.6274   14.544   0.8352 -0.2548437 1.044564 
1 1 1   10   36   14 o   10.886   0.5550  119.752   11.770  111.096   14.827  134.496   19.351   10.397   0.7131   11.375   0.8506 -0.9779520 1.109944 
1 1 1   10   36   15 o   4.2091   0.9123   19.518   8.3822   17.532   11.266   21.982   12.545   3.9976   1.2609   4.4205   1.3189 -0.4228218 1.824661 
1 1 1   10   36   16 o   9.1980   0.6187   88.777   10.975   89.949   13.881   86.822   17.925   9.3342   0.7435   9.0618   0.9891 0.2724209 1.237371 
1 1 1   10   36   17 o   8.6569   0.6805   83.177   11.014   94.896   14.058   64.553   17.722   9.5847   0.7334   7.7292   1.1465 1.855556 1.360962 
1 1 1   10   36   18 o   5.4808   0.8998   34.403   9.5808   34.909   12.540   33.693   14.849   5.5812   1.1612   5.3804   1.3748 0.2007561 1.799622 
1 1 1   10   36   19 f   12.993   0.5707  177.254   14.014  178.411   17.277  175.029   23.960   13.154   0.6567   12.832   0.9336 0.3216696 1.141469 
1 1 1   10   36   20 o   6.5320   0.8565   51.710   10.103   59.784   12.588   37.095   16.937   7.5332   0.8355   5.5307   1.4953 2.002492 1.712915 
1 1 1   10   36   21 o   6.8662   0.7476   49.343   9.9630   43.133   12.404   60.635   16.725   6.3229   0.9809   7.4095   1.1286 -1.086647 1.495299 
1 1 1   10   36   22 o   3.1276   0.8632   6.7460   8.7576   15.296   11.093  -7.4001   14.269   3.6924   1.2560   2.5627   1.1845 1.129743 1.726498 
1 1 1   10   37    0 o   7.7554   0.7616   67.424   10.546   76.472   13.248   51.777   17.422   8.6441   0.7663   6.8668   1.3165 1.777298 1.523267 
1 1 1   10   37    1 o   21.478   0.5690  500.163   21.386  535.120   25.373  414.408   39.741   22.992   0.5518   19.963   0.9954 3.029354 1.138083 
1 1 1   10   37    2 o   12.474   0.5784  166.600   13.125  178.198   15.945  142.229   23.113   13.252   0.6016   11.696   0.9881 1.556033 1.156829 
1 1 1   10   37    3 o   8.2851   0.8064   78.444   11.815   91.852   14.951   56.145   19.281   9.4626   0.7900   7.1076   1.4062 2.355030 1.612877 
1 1 1   10   37    4 o   9.2013   0.6723   86.228   12.236   77.003   15.926   99.518   19.115   8.6215   0.9236   9.7810   0.9772 -1.159519 1.344599 
1 1 1   10   37    5 o   6.2415   0.8639   42.125   10.338   37.895   13.719   47.683   15.725   5.8810   1.2068   6.6020   1.2364 -0.7209535 1.727737 
1 1 1   10   37    6 o   10.521   0.6184  118.172   12.336  128.630   15.639  100.946   20.070   11.220   0.6969   9.8208   1.0218 1.399694 1.236834 
1 1 1   10   37    7 o   6.4361   0.8909   46.213   11.137   61.564   15.737   30.813   15.762   7.6604   1.0272   5.2118   1.4560 2.448532 1.781895 
1 1 1   10   37    8 o   2.0707   0.7008 -14.4960   8.1672 -16.2049   12.495 -13.2213   10.792   2.1290   1.0208   2.0125   0.9605 0.1164865 1.401617 
1 1 1   10   37    9 o   3.1349   0.9129   5.0314   9.2293   3.1855   13.909   6.4837   12.337   3.1015   1.3088   3.1683   1.2731 -0.6678939E-01 1.825864 
1 1 1   10   37   10 o   7.1815   0.7696   54.663   11.022   60.302   16.265   49.875   14.987   7.5252   1.0807   6.8378   1.0959 0.6873956 1.539140 
1 1 1   10   37   11 o   9.0084   0.6954   84.598   12.439   99.995   18.685   72.344   16.670   9.7476   0.9584   8.2692   1.0080 1.478341 1.390892 
1 1 1   10   37   12 o   7.4841   0.7165   63.290   9.7018   74.018   12.505   47.070   15.377   8.4700   0.7382   6.4982   1.2281 1.971830 1.432923 
1 1 1   10   37   13 o   4.4862   0.8851   22.695   8.1901   22.613   10.827   22.804   12.522   4.4874   1.1878   4.4851   1.3124 0.2339840E-02 1.770123 
1 1 1   10   37   14 o   3.6311   0.8899   13.290   7.9615   9.5947   10.792   17.702   11.793   3.2586   1.2230   4.0037   1.2930 -0.7450449 1.779740 
1 1 1   10   37   15 o   4.9181   0.8605   27.136   8.4250   22.709   11.296   32.686   12.648   4.4659   1.2270   5.3702   1.2070 -0.9042645 1.721096 
1 1 1   10   37   16 o   17.331   0.5281  311.542   17.254  309.523   21.139  315.572   29.865   17.361   0.6088   17.302   0.8631 0.5900574E-01 1.056182 
1 1 1   10   37   17 o   9.9851   0.6150  107.691   11.735  114.524   14.911   96.574   19.021   10.501   0.7100   9.4690   1.0044 1.032235 1.229971 
1 1 1   10   37   18 o   9.8755   0.5924   99.729   11.469   87.012   14.560  120.521   18.617   9.0959   0.8004   10.655   0.8736 -1.559161 1.184814 
1 1 1   10   37   19 o   4.9454   0.9095   28.377   8.9770   24.996   11.657   33.304   14.073   4.6128   1.2378   5.2780   1.3328 -0.6651406 1.818937 
1 1 1   10   37   20 o   8.9664   0.6507   88.047   11.036   91.657   13.785   81.604   18.418   9.3425   0.7378   8.5904   1.0720 0.7521343 1.301380 
1 1 1   10   38    0 o   8.0245   0.7164   70.942   10.660   77.790   13.293   58.601   17.845   8.6824   0.7655   7.3666   1.2112 1.315822 1.432861 
1 1 1   10   38    1 o   3.3852   0.8743   9.4892   7.3915   6.3596   9.0262   15.861   12.879   2.8710   1.1086   3.8994   1.3524 -1.028329 1.748674 
1 1 1   10   38    2 o   8.2135   0.6391   70.128   9.9013   69.336   12.125   71.714   17.153   8.2033   0.7391   8.2237   1.0429 -0.2037716E-01 1.278224 
1 1 1   10   38    3 o   11.198   0.5862  132.897   12.517  140.308   15.803  120.418   20.508   11.696   0.6756   10.701   0.9583 0.9953337 1.172444 
1 1 1   10   38    4 o   6.0879   0.8926   41.243   10.445   38.646   13.867   44.648   15.879   5.8840   1.2185   6.2917   1.3047 -0.4076896 1.785216 
1 1 1   10   38    5 o   8.0492   0.7817   69.923   12.426   80.268   17.360   59.052   17.796   8.7150   0.9960   7.3835   1.2051 1.331538 1.563408 
1 1 1   10   38    6 o   8.0001   0.7077   69.557   10.894   76.974   14.178   58.870   17.020   8.6060   0.8238   7.3943   1.1509 1.211662 1.415304 
1 1 1   10   38    7 o   10.047   0.6471  105.965   12.975   97.482   18.229  114.675   18.472   9.6226   0.9472   10.472   0.8820 -0.8490410 1.294254 
1 1 1   10   38    8 o   4.0670   0.9752   17.583   9.4913   21.766   14.054   14.074   12.870   4.3966   1.4106   3.7373   1.3469 0.6592958 1.950330 
1 1 1   10   38    9 o   22.668   0.5939  542.237   26.339  570.518   34.497  502.706   40.786   23.497   0.7341   21.839   0.9338 1.657402 1.187776 
1 1 1   10   38   10 o   2.9899   0.8801   4.2626   8.6597   1.6872   13.685   5.9826   11.184   2.9695   1.2770   3.0102   1.2113 -0.4075408E-01 1.760115 
1 1 1   10   38   11 o   6.8634   0.8386   51.372   11.091   66.404   16.748   39.633   14.801   7.8500   1.0668   5.8768   1.2942 1.973176 1.677223 
1 1 1   10   38   12 o   4.2800   0.8630   20.711   8.6261   7.9388   12.597   31.987   11.837   3.2349   1.2912   5.3251   1.1454 -2.090170 1.726019 
1 1 1   10   38   13 f   5.2827   0.9086   32.893   9.5716   27.309   14.159   37.592   12.989   4.8038   1.3927   5.7616   1.1672 -0.9578519 1.817133 
1 1 1   10   38   14 o   4.0364   0.7982   11.267   8.8477   38.900   13.593  -9.0450   11.654   5.8332   1.2050   2.2395   1.0471 3.593731 1.596409 
1 1 1   10   38   15 o   12.592   0.5927  173.242   14.314  196.073   18.725  141.147   22.201   13.741   0.6813   11.443   0.9701 2.297975 1.185455 
1 1 1   10   38   16 o   9.5738   0.6489   99.410   12.281  111.867   17.021   85.885   17.736   10.267   0.8290   8.8809   0.9986 1.385870 1.297801 
1 1 1   10   38   17 o   5.2929   0.9214   32.762   9.9702   46.568   14.918   21.619   13.403   6.3303   1.2226   4.2554   1.3788 2.074950 1.842793 
1 1 1   10   39    0 o   5.8908   0.7454   32.331   8.0833   21.694   9.6205   57.869   14.907   4.4103   1.0956   7.3713   1.0111 -2.960910 1.490875 
1 1 1   10   39    1 o   7.8968   0.6494   65.488   9.4058   65.131   11.268   66.307   17.082   7.9433   0.7093   7.8503   1.0880 0.9295988E-01 1.298756 
1 1 1   10   39    2 o   10.473   0.5718  112.688   11.123  109.924   13.385  118.858   19.995   10.345   0.6469   10.600   0.9431 -0.2554989 1.143689 
1 1 1   10   39    3 o   10.567   0.6140  122.470   11.991  134.009   14.891  101.191   20.223   11.417   0.6522   9.7176   1.0405 1.699253 1.227998 
1 1 1   10   39    4 f   7.9546   0.6942   69.140   10.641   76.374   13.874   58.806   16.583   8.5507   0.8113   7.3586   1.1268 1.192070 1.388432 
1 1 1   10   39    5 o   5.6562   0.8325   34.918   9.2764   26.503   12.329   45.896   14.082   4.7982   1.2663   6.5141   1.0809 -1.715844 1.664901 
1 1 1   10   39    6 o   6.7565   0.8284   52.789   10.302   58.753   13.097   43.112   16.684   7.4611   0.8777   6.0519   1.4053 1.409156 1.656887 
1 1 1   10   39    7 o   6.0574   0.8839   41.841   10.540   50.538   14.952   33.250   14.861   6.8115   1.0975   5.3033   1.3858 1.508220 1.767742 
1 1 1   10   39    8 o   9.8179   0.9163  102.532   17.993  102.532   17.993   0.0000   0.0000   9.8179   0.9163  ?   ?       ?      ? 
1 1 1   10   39    9 o   11.490   0.8707  139.766   20.007  139.766   20.007   0.0000   0.0000   11.490   0.8707  ?   ?       ?      ? 
1 1 1   10   39   10 o   5.1940   0.9822   31.966   10.307   34.289   15.901   30.283   13.536   5.3219   1.4531   5.0660   1.3220 0.2558050 1.964447 
1 1 1   10   39   11 o   2.9702   0.8006   3.2068   8.2636 -17.2429   13.194   16.405   10.600   2.1360   1.0305   3.8044   1.2255 -1.668392 1.601170 
1 1 1   10   39   12 o   2.6596   0.8067   0.2782   7.9012   6.7781   11.572  -5.3987   10.814   3.0406   1.2291   2.2786   1.0452 0.7619872 1.613428 
1 1 1   10   39   13 o   2.9823   0.8672   5.6288   8.2491   7.4824   12.578   4.2298   10.927   3.1520   1.2788   2.8127   1.1716 0.3392951 1.734403 
1 1 1   10   40    0 o   7.5363   0.6304   55.946   8.0768   52.192   9.1364   69.371   17.279   7.1085   0.6426   7.9642   1.0848 -0.8556628 1.260856 
1 1 1   10   40    1 o   10.129   0.5757  104.509   10.608   99.683   12.509  116.869   20.018   9.8258   0.6365   10.432   0.9594 -0.6065903 1.151387 
1 1 1   10   40    2 o   6.5452   0.8334   55.998   9.4151   69.198   11.542   29.744   16.277   8.1545   0.7077   4.9359   1.5090 3.218647 1.666712 
1 1 1   10   40    3 o   3.2039   0.8786   8.9971   7.9211   8.9782   10.173   9.0262   12.624   3.1243   1.1841   3.2835   1.2983 -0.1591828 1.757130 
1 1 1   10   40    4 o   2.0994   0.6930 -10.2552   7.4834  -2.0509   10.354 -19.2288   10.828   2.3950   1.0674   1.8038   0.8842 0.5911459 1.386090 
1 1 1   10   40    5 o   4.1354   0.8912   19.858   8.6503   28.120   11.771   10.158   12.754   4.9135   1.2067   3.3573   1.3118 1.556179 1.782351 
1 1 1   10   40    6 o   9.2519   0.6362   94.876   11.153  104.708   14.250   79.334   17.916   10.009   0.7119   8.4951   1.0545 1.513601 1.272312 
1 1 1   10   40    7 o   2.6619   0.8293  -0.3285   8.5682  -0.7250   12.689   0.0038   11.616   2.6951   1.1925   2.6287   1.1528 0.6648707E-01 1.658596 
1 1 1   10   40    8 o   9.6852   0.6943  104.076   13.117  119.475   17.792   85.740   19.415   10.592   0.8399   8.7786   1.1058 1.813345 1.388594 
1 1 1   11    0    0 o   2.5321   1.0100   5.5453   8.9393   15.232   12.328  -5.1955   12.981   3.2110   1.5918   1.8533   1.2438 -0.000000 0.000000 
1 1 1   11    0    1 o   38.235   0.8157  1469.50   62.250  1457.97   87.751  1481.18   88.321   38.084   1.1545   38.387   1.1528 -0.000000 0.000000 
1 1 1   11    0    2 o   22.993   0.6900  532.432   31.598  524.182   44.615  540.734   44.759   22.812   0.9820   23.174   0.9696 -0.000000 0.000000 
1 1 1   11    0    3 o   25.437   0.7098  651.231   35.978  654.994   50.484  647.348   51.286   25.514   0.9928   25.360   1.0149 -0.000000 0.000000 
1 1 1   11    0    4 o   9.4809   0.7908   93.594   14.431   98.471   20.907   89.156   19.945   9.7280   1.1122   9.2337   1.1245 -0.000000 0.000000 
1 1 1   11    0    5 o   24.829   0.7107  620.414   35.152  603.901   49.363  637.401   50.067   24.491   1.0117   25.167   0.9983 -0.000000 0.000000 
1 1 1   11    0    6 o   35.784   0.8082  1287.89   57.671  1328.88   81.226  1246.23   81.898   36.364   1.1192   35.204   1.1661 -0.000000 0.000000 
1 1 1   11    0    7 o   25.888   0.7258  674.342   37.441  661.863   52.664  687.095   53.238   25.644   1.0306   26.132   1.0222 -0.000000 0.000000 
1 1 1   11    0    8 o   33.508   0.7870  1128.07   52.602  1098.75   73.973  1158.07   74.814   33.064   1.1215   33.951   1.1044 -0.000000 0.000000 
1 1 1   11    0    9 o   19.432   0.6992  380.864   27.005  368.453   37.982  393.554   38.404   19.107   1.0002   19.756   0.9774 -0.000000 0.000000 
1 1 1   11    0   10 o   47.672   0.9380  2282.79   89.217  2371.03  125.938  2193.89  126.408   48.604   1.2976   46.741   1.3548 -0.000000 0.000000 
1 1 1   11    0   11 o   26.794   0.7397  722.471   39.460  754.381   55.600  690.085   56.013   27.397   1.0179   26.191   1.0734 -0.000000 0.000000 
1 1 1   11    0   12 o   27.848   1.0533  779.528   58.477  779.528   58.477   0.0000   0.0000   27.848   1.0533   27.848   1.0533 -0.000000 0.000000 
1 1 1   11    0   13 o   8.5205   1.3136   77.671   20.803   77.671   20.803   0.0000   0.0000   8.5205   1.3136   8.5205   1.3136 -0.000000 0.000000 
1 1 1   11    0   14 o   21.034   1.0136  445.830   42.415  445.830   42.415   0.0000   0.0000   21.034   1.0136   21.034   1.0136 -0.000000 0.000000 
1 1 1   11    0   15 o   54.627   1.4421  2994.66  157.301  2994.66  157.301   0.0000   0.0000   54.627   1.4421   54.627   1.4421 -0.000000 0.000000 
1 1 1   11    0   16 o   52.826   1.4154  2800.72  149.293   0.0000   0.0000  2800.72  149.293   52.826   1.4154   52.826   1.4154 -0.000000 0.000000 
1 1 1   11    0   17 o   24.897   1.0498  623.743   52.064   0.0000   0.0000  623.743   52.064   24.897   1.0498   24.897   1.0498 -0.000000 0.000000 
1 1 1   11    0   18 o   58.691   1.5229  3458.52  178.489   0.0000   0.0000  3458.52  178.489   58.691   1.5229   58.691   1.5229 -0.000000 0.000000 
1 1 1   11    0   19 o   27.945   1.1239  785.565   62.583   0.0000   0.0000  785.565   62.583   27.945   1.1239   27.945   1.1239 -0.000000 0.000000 
1 1 1   11    0   20 o   26.636   0.7757  712.661   41.125  683.524   56.642  745.145   59.807   26.060   1.0911   27.213   1.1030 -0.000000 0.000000 
1 1 1   11    0   21 o   68.853   1.2085  4766.15  166.132  4614.92  234.797  4917.78  235.095   67.752   1.7353   69.955   1.6825 -0.000000 0.000000 
1 1 1   11    0   22 o   7.9065   1.4586   75.659   20.093   93.451   28.387   57.796   28.444   9.2130   1.7151   6.6000   2.3597 -0.000000 0.000000 
1 1 1   11    0   23 o   19.177   0.7997  372.690   30.371  349.293   43.042  395.889   42.860   18.562   1.1701   19.791   1.0904 -0.000000 0.000000 
1 1 1   11    0   24 o   36.536   0.8481  1344.08   61.752  1277.22   87.631  1410.03   87.034   35.623   1.2333   37.448   1.1646 -0.000000 0.000000 
1 1 1   11    0   25 o   21.207   0.7892  455.226   33.208  481.748   46.802  428.335   47.126   21.843   1.0773   20.571   1.1537 -0.000000 0.000000 
1 1 1   11    0   26 o   29.998   0.7923  906.418   47.354  948.815   67.418  865.131   66.529   30.697   1.1013   29.299   1.1392 -0.000000 0.000000 
1 1 1   11    0   27 o   2.8028   1.2279  -6.5320   16.010 -34.7157   23.169   19.224   22.149   1.8979   1.3553   3.7077   2.0479 -0.000000 0.000000 
1 1 1   11    0   28 o   15.736   0.8395  253.026   26.035  237.150   36.612  269.265   37.029   15.218   1.2210   16.253   1.1525 -0.000000 0.000000 
1 1 1   11    0   29 o   27.545   0.7766  765.146   42.612  794.141   60.733  737.032   59.804   28.064   1.0857   27.026   1.1107 -0.000000 0.000000 
1 1 1   11    0   30 o   3.7009   1.4913   18.072   17.339   20.714   24.112   15.242   24.951   3.8441   2.1319   3.5577   2.0858 -0.000000 0.000000 
1 1 1   11    0   31 o   4.0959   1.5377   24.265   17.367   30.364   24.051   17.622   25.102   4.5003   2.2246   3.6915   2.1236 -0.000000 0.000000 
1 1 1   11    0   32 o   27.527   0.7822  765.746   42.892  747.063   60.807  784.246   60.510   27.187   1.1227   27.867   1.0895 -0.000000 0.000000 
1 1 1   11    0   33 o   13.431   0.8978  186.825   23.584  195.595   33.157  177.845   33.552   13.774   1.2260   13.088   1.3120 -0.000000 0.000000 
1 1 1   11    0   34 f   11.241   1.0147  134.135   21.270  160.434   30.609  109.579   29.578   12.427   1.2613   10.054   1.5898 -0.000000 0.000000 
1 1 1   11    0   35 o   23.643   0.7794  566.441   36.669  565.605   52.001  567.268   51.717   23.624   1.1061   23.662   1.0982 -0.000000 0.000000 
1 1 1   11    0   36 o   13.352   1.3430  185.456   35.030  185.456   35.030   0.0000   0.0000   13.352   1.3430   13.352   1.3430 -0.000000 0.000000 
1 1 1   11    0   37 o   13.352   1.3057  185.264   34.101  185.264   34.101   0.0000   0.0000   13.352   1.3057   13.352   1.3057 -0.000000 0.000000 
1 1 1   11    0   38 o   8.3004   1.9959   81.268   28.734   81.268   28.734   0.0000   0.0000   8.3004   1.9959   8.3004   1.9959 -0.000000 0.000000 
1 1 1   11    0   39 o   9.4870   1.7321  100.280   29.625   0.0000   0.0000  100.280   29.625   9.4870   1.7321   9.4870   1.7321 -0.000000 0.000000 
1 1 1   11    0   40 o   2.2513   1.5563 -18.0370   23.779   0.0000   0.0000 -18.0370   23.779   2.2513   1.5563   2.2513   1.5563 -0.000000 0.000000 
1 1 1   11    0   41 o   14.487   1.2625  218.234   35.940  218.234   35.940   0.0000   0.0000   14.487   1.2625   14.487   1.2625 -0.000000 0.000000 
1 1 1   11    0   42 o   1.7533   1.2387 -20.7536   17.584 -20.7536   17.584   0.0000   0.0000   1.7533   1.2387   1.7533   1.2387 -0.000000 0.000000 
1 1 1   11    0   43 o   1.6860   1.1935 -20.2506   16.598 -20.2506   16.598   0.0000   0.0000   1.6860   1.1935   1.6860   1.1935 -0.000000 0.000000 
1 1 1   11    0   44 o   8.1382   1.2909   72.650   19.429   72.650   19.429   0.0000   0.0000   8.1382   1.2909   8.1382   1.2909 -0.000000 0.000000 
1 1 1   11    0   45 o   5.0036   1.9176   35.693   18.129   35.693   18.129   0.0000   0.0000   5.0036   1.9176   5.0036   1.9176 -0.000000 0.000000 
1 1 1   11    0   46 f   2.6269   1.6327   6.2616   17.253   6.2616   17.253   0.0000   0.0000   2.6269   1.6327   2.6269   1.6327 -0.000000 0.000000 
1 1 1   11    0   47 o   3.5989   1.8774   21.096   17.665   21.096   17.665   0.0000   0.0000   3.5989   1.8774   3.5989   1.8774 -0.000000 0.000000 
1 1 1   11    0   48 o   8.0072   1.2538   71.715   18.610   71.715   18.610   0.0000   0.0000   8.0072   1.2538   8.0072   1.2538 -0.000000 0.000000 
1 1 1   11    0   49 o   3.0785   1.7570   15.096   16.985   15.096   16.985   0.0000   0.0000   3.0785   1.7570   3.0785   1.7570 -0.000000 0.000000 
1 1 1   11    1    0 o   17.272   0.4629  298.812   15.986  291.867   22.579  305.791   22.635   17.070   0.6614   17.473   0.6477 -0.4030170 0.9257250 
1 1 1   11    1    1 o   39.705   0.5854  1580.50   46.489  1570.94   65.692  1590.08   65.799   39.585   0.8298   39.825   0.8261 -0.2408791 1.170869 
1 1 1   11    1    2 o   16.598   0.4728  275.888   15.669  298.410   22.411  254.351   21.915   17.262   0.6492   15.935   0.6877 1.326640 0.9456619 
1 1 1   11    1    3 o   9.3569   0.5183   87.711   9.6977   87.581   13.602   87.845   13.830   9.3500   0.7274   9.3638   0.7385 -0.1379681E-01 1.036559 
1 1 1   11    1    4 o   12.044   0.4964  145.518   11.928  133.644   16.853  157.436   16.885   11.550   0.7296   12.538   0.6733 -0.9876528 0.9928079 
1 1 1   11    1    5 o   43.098   0.6210  1862.28   53.530  1868.07   75.701  1856.48   75.705   43.165   0.8769   43.031   0.8797 0.1344566 1.242062 
1 1 1   11    1    6 o   16.192   0.4808  262.648   15.562  253.429   21.996  271.889   22.022   15.907   0.6914   16.477   0.6683 -0.5700417 0.9615664 
1 1 1   11    1    7 o   6.6843   0.6537   46.278   8.2534   58.921   11.673   33.639   11.671   7.6694   0.7610   5.6992   1.0631 1.970209 1.307375 
1 1 1   11    1    8 o   52.641   0.7014  2778.22   73.828  2844.37  104.406  2712.07  104.410   53.269   0.9800   52.013   1.0037 1.256596 1.402771 
1 1 1   11    1    9 o   11.934   0.5032  142.541   12.010  144.862   17.098  140.281   16.873   12.030   0.7107   11.838   0.7127 0.1917410 1.006473 
1 1 1   11    1   10 o   21.197   0.4977  450.571   21.041  489.650   29.760  411.513   29.752   22.119   0.6727   20.276   0.7337 1.843065 0.9954270 
1 1 1   11    1   11 o   94.334   1.0945  8935.72  206.488  8896.34  291.984  8975.12  292.052   94.125   1.5510   94.543   1.5445 -0.4174652 2.188917 
1 1 1   11    1   12 o   55.020   1.0225  3037.84  112.480  3126.49  159.085  2949.23  159.056   55.825   1.4248   54.214   1.4669 1.610867 2.045006 
1 1 1   11    1   13 o   29.379   0.7552  865.448   44.302  808.809   62.617  922.216   62.687   28.414   1.1019   30.344   1.0329 -1.929995 1.510307 
1 1 1   11    1   14 o   72.461   1.2477  5274.76  180.814  5245.60  255.622  5303.97  255.799   72.260   1.7688   72.663   1.7602 -0.4025116 2.495349 
1 1 1   11    1   15 o   78.441   1.3289  6183.83  208.451  6285.26  294.785  6082.39  294.804   79.087   1.8637   77.794   1.8948 1.293129 2.657710 
1 1 1   11    1   16 o   93.300   1.5393  8768.05  287.127  9032.43  406.058  8503.67  406.059   94.716   2.1435   91.883   2.2097 2.833649 3.078534 
1 1 1   11    1   17 o   25.950   0.7457  674.611   38.696  656.576   54.441  693.026   55.012   25.599   1.0633   26.301   1.0458 -0.7017937 1.491425 
1 1 1   11    1   18 o   28.841   0.7820  833.743   45.099  852.801   63.738  814.635   63.820   29.172   1.0924   28.511   1.1192 0.6617298 1.564004 
1 1 1   11    1   19 o   14.833   0.7331  224.884   19.902  231.919   23.961  209.233   35.740   15.220   0.7871   14.445   1.2371 0.7753096 1.466278 
1 1 1   11    1   20 o   74.242   0.9006  5531.06  133.720  5569.97  189.144  5492.19  189.072   74.504   1.2693   73.981   1.2779 0.5237198 1.801152 
1 1 1   11    1   21 o   17.875   0.5565  319.847   19.883  323.300   28.694  316.658   27.577   17.968   0.7985   17.783   0.7754 0.1848087 1.113026 
1 1 1   11    1   22 o   14.851   0.6029  221.433   17.849  200.736   25.239  242.138   25.244   14.154   0.8916   15.548   0.8118 -1.393911 1.205830 
1 1 1   11    1   23 o   22.708   0.5491  516.710   24.929  531.748   35.153  501.497   35.357   23.041   0.7629   22.374   0.7901 0.6663380 1.098294 
1 1 1   11    1   24 o   20.381   0.5542  416.906   22.556  393.083   32.059  440.260   31.742   19.802   0.8095   20.959   0.7572 -1.157866 1.108448 
1 1 1   11    1   25 o   16.735   0.5773  280.694   19.314  274.635   26.879  287.163   27.772   16.549   0.8121   16.922   0.8206 -0.3727283 1.154502 
1 1 1   11    1   26 o   5.0757   1.1264   25.295   12.945   18.376   17.980   32.742   18.652   4.5380   1.5966   5.6133   1.5894 -1.075222 2.252846 
1 1 1   11    1   27 o   21.356   0.5479  457.852   23.394  446.235   33.205  469.302   32.964   21.086   0.7874   21.626   0.7621 -0.5406094 1.095809 
1 1 1   11    1   28 o   13.565   0.6082  184.888   16.500  187.836   23.530  182.037   23.142   13.672   0.8606   13.459   0.8597 0.2126350 1.216433 
1 1 1   11    1   29 o   14.350   0.5967  206.907   17.126  207.465   24.176  206.344   24.265   14.370   0.8412   14.331   0.8466 0.3929996E-01 1.193448 
1 1 1   11    1   30 o   23.378   0.6604  552.876   29.239  542.278   49.918  558.411   36.075   23.181   1.0767   23.576   0.7651 -0.3954163 1.320847 
1 1 1   11    1   31 o   11.268   0.8579  134.445   17.663  112.739   30.786  145.096   21.566   10.528   1.4621   12.007   0.8981 -1.478656 1.715846 
1 1 1   11    1   32 o   17.473   0.5569  307.016   19.456  315.735   27.622  298.430   27.410   17.720   0.7794   17.226   0.7956 0.4944363 1.113770 
1 1 1   11    1   33 o   17.461   0.5580  306.841   19.486  304.967   27.705  308.677   27.411   17.407   0.7958   17.514   0.7825 -0.1074066 1.116077 
1 1 1   11    1   34 o   4.1083   1.0315   10.341   12.110  -6.6483   17.053   27.623   17.199   3.0601   1.3664   5.1566   1.5456 -2.096494 2.063024 
1 1 1   11    1   35 o   14.526   0.6032  212.818   17.511  202.884   24.719  222.825   24.811   14.183   0.8714   14.869   0.8343 -0.6859570 1.206447 
1 1 1   11    1   36 o   10.365   1.0967  112.022   21.788   86.781   30.014  140.143   31.680   9.0191   1.7268   11.711   1.3526 -2.691723 2.193476 
1 1 1   11    1   37 o   12.141   0.9886  151.470   23.892  169.751   34.045  133.731   33.537   12.880   1.3216   11.402   1.4707 1.478683 1.977239 
1 1 1   11    1   38 o   9.9316   1.1497  105.528   21.890  122.767   30.245   86.565   31.722   10.926   1.3841   8.9374   1.8361 1.988311 2.299339 
1 1 1   11    1   39 o   17.168   0.8176  301.902   27.934  267.016   39.398  337.167   39.612   16.147   1.2200   18.188   1.0889 -2.041084 1.635255 
1 1 1   11    1   40 o   10.567   1.4272  115.825   30.163  115.825   30.163   0.0000   0.0000   10.567   1.4272  ?   ?       ?      ? 
1 1 1   11    1   41 o   10.613   1.0298  115.313   21.858  115.313   21.858   0.0000   0.0000   10.613   1.0298  ?   ?       ?      ? 
1 1 1   11    1   42 o   4.5240   1.0681   17.066   13.073   35.765   18.235  -2.7086   18.752   5.7085   1.5550   3.3395   1.4646 2.369014 2.136143 
1 1 1   11    1   43 o   14.638   0.6129  219.496   17.901  202.110   25.291  236.950   25.340   14.043   0.9005   15.232   0.8318 -1.189435 1.225849 
1 1 1   11    1   44 o   4.3673   1.1038   17.166   12.736   27.556   18.266   7.3333   17.768   5.0319   1.6075   3.7027   1.5132 1.329186 2.207657 
1 1 1   11    1   45 o   3.3217   1.0001   2.3516   11.674   3.9211   16.291   0.6952   16.736   3.3829   1.4214   3.2606   1.4072 0.1222866 2.000127 
1 1 1   11    1   46 o   6.6595   1.0047   50.396   12.982   55.255   18.444   45.623   18.277   7.0148   1.3637   6.3043   1.4756 0.7105045 2.009307 
1 1 1   11    1   47 o   3.1417   0.9506  -1.5792   11.404 -14.7383   16.202   11.340   16.053   2.5661   1.2106   3.7173   1.4658 -1.151235 1.901116 
1 1 1   11    1   48 o   2.6273   0.8578 -11.5710   10.917  -0.3094   15.449 -22.8028   15.428   3.0100   1.3245   2.2446   1.0903 0.7654335 1.715539 
1 1 1   11    1   49 o   3.6661   1.0028   9.8898   11.428  -3.3121   16.112   23.254   16.211   2.9058   1.3103   4.4263   1.5183 -1.520560 2.005545 
1 1 1   11    2    0 o   53.182   0.6929  2838.41   73.698  2826.06  104.360  2850.70  104.090   53.066   0.9833   53.298   0.9765 -0.2321587 1.385799 
1 1 1   11    2    1 o   19.267   0.4724  371.983   18.194  381.909   25.613  361.874   25.850   19.527   0.6558   19.007   0.6800 0.5202141 0.9447383 
1 1 1   11    2    2 o   21.222   0.4816  451.189   20.436  436.386   28.856  466.085   28.946   20.872   0.6912   21.572   0.6709 -0.6996231 0.9632924 
1 1 1   11    2    3 o   32.904   0.5421  1084.88   35.670  1061.27   50.365  1108.64   50.526   32.544   0.7738   33.264   0.7595 -0.7195625 1.084243 
1 1 1   11    2    4 o   21.347   0.4844  456.439   20.679  460.897   29.156  451.927   29.334   21.452   0.6796   21.242   0.6905 0.2102833 0.9688036 
1 1 1   11    2    5 o   43.311   0.6225  1880.87   53.919  1867.53   76.311  1894.17   76.196   43.157   0.8841   43.465   0.8765 -0.3077469 1.244958 
1 1 1   11    2    6 o   4.0592   0.7989   17.005   6.7390   18.573   9.5579   15.455   9.5032   4.2258   1.1148   3.8925   1.1446 0.3332644 1.597744 
1 1 1   11    2    7 o   33.444   0.5531  1120.46   36.999  1113.65   52.298  1127.28   52.351   33.342   0.7843   33.546   0.7803 -0.2037125 1.106297 
1 1 1   11    2    8 o   37.227   0.5800  1388.64   43.149  1327.80   60.994  1449.59   61.051   36.409   0.8376   38.044   0.8024 -1.635757 1.159915 
1 1 1   11    2    9 o   24.793   0.5067  615.329   25.127  615.327   35.520  615.332   35.549   24.793   0.7163   24.793   0.7169 -0.8392334E-04 1.013459 
1 1 1   11    2   10 o   75.807   0.9129  5763.93  138.405  5752.00  195.704  5775.87  195.764   75.728   1.2921   75.886   1.2899 -0.1573792 1.825758 
1 1 1   11    2   11 o   39.194   0.7443  1565.98   54.535  1618.41   66.846  1461.63   94.306   40.206   0.8313   38.182   1.2350 2.024181 1.488693 
1 1 1   11    2   12 o   24.980   0.7223  625.105   36.074  608.351   51.010  641.867   51.021   24.644   1.0349   25.315   1.0077 -0.6708393 1.444508 
1 1 1   11    2   13 o   13.399   0.7278  179.977   19.479  190.071   27.525  169.848   27.571   13.777   0.9990   13.022   1.0586 0.7546473 1.455562 
1 1 1   11    2   14 o   49.777   0.9614  2485.71   95.646  2594.80  135.273  2376.64  135.254   50.873   1.3295   48.682   1.3892 2.191406 1.922855 
1 1 1   11    2   15 o   68.962   1.6995  4774.97  234.399   0.0000   0.0000  4774.97  234.399  ?   ?    68.962   1.6995      ?      ? 
1 1 1   11    2   16 o   32.570   0.7870  1062.98   51.252  1032.25   72.429  1093.80   72.534   32.098   1.1283   33.042   1.0976 -0.9448280 1.574058 
1 1 1   11    2   17 o   99.867   1.6345 10064.99  326.416  9865.55  461.531 10264.60  461.714   98.868   2.3341  100.866   2.2888 -1.997536 3.268992 
1 1 1   11    2   18 o   13.665   0.8287  187.399   22.537  189.563   30.499  184.796   33.450   13.753   1.1088   13.576   1.2320 0.1774244 1.657443 
1 1 1   11    2   19 o   11.424   0.7953  128.816   16.734  125.825   19.968  135.873   30.671   11.209   0.8907   11.638   1.3177 -0.4290066 1.590513 
1 1 1   11    2   20 o   29.738   0.5548  885.938   32.971  929.693   46.676  842.364   46.580   30.472   0.7659   29.003   0.8030 1.468254 1.109690 
1 1 1   11    2   21 o   17.879   0.5582  319.149   19.917  349.073   28.987  292.385   27.414   18.671   0.7763   17.087   0.8022 1.583918 1.116303 
1 1 1   11    2   22 o   31.646   0.5681  1003.12   35.958  1006.19   51.012  1000.09   50.693   31.694   0.8048   31.598   0.8022 0.9602547E-01 1.136252 
1 1 1   11    2   23 o   4.0938   1.1018   11.498   12.591   15.286   17.525   7.4552   18.103   4.3136   1.5691   3.8740   1.5473 0.4396324 2.203693 
1 1 1   11    2   24 f   37.040   0.5960  1375.69   44.155  1380.05   62.462  1371.33   62.426   37.098   0.8418   36.981   0.8440 0.1176376 1.192095 
1 1 1   11    2   25 o   4.3461   1.0777   14.159   12.572   0.5061   17.821   27.686   17.738   3.4790   1.4755   5.2132   1.5712 -1.734258 2.155372 
1 1 1   11    2   26 o   3.4210   1.0211   0.9959   11.999  -0.9411   16.947   2.9432   16.993   3.3211   1.4245   3.5210   1.4634 -0.1999493 2.042192 
1 1 1   11    2   27 o   13.170   0.6334  174.226   16.654  160.566   23.287  188.527   23.828   12.640   0.9212   13.700   0.8696 -1.060139 1.266835 
1 1 1   11    2   28 o   17.737   0.5600  315.943   19.864  316.103   28.050  315.783   28.135   17.742   0.7905   17.733   0.7933 0.9241104E-02 1.119911 
1 1 1   11    2   29 o   24.287   0.5462  592.160   26.520  571.073   37.287  613.750   37.728   23.849   0.7817   24.726   0.7629 -0.8774509 1.092321 
1 1 1   11    2   30 o   9.7001   0.7241   94.906   14.041   93.923   20.077   95.848   19.645   9.6496   1.0403   9.7506   1.0074 -0.1009626 1.448118 
1 1 1   11    2   31 o   16.139   0.5733  261.603   18.497  271.637   26.566  252.162   25.769   16.439   0.8080   15.838   0.8135 0.6008139 1.146582 
1 1 1   11    2   32 o   6.8669   0.9789   49.646   12.980   49.914   18.265   49.372   18.448   6.8881   1.3740   6.8456   1.3948 0.4243088E-01 1.957891 
1 1 1   11    2   33 o   16.020   0.5758  258.543   18.429  244.236   26.024  272.935   26.100   15.572   0.8356   16.468   0.7925 -0.8953991 1.151618 
1 1 1   11    2   34 o   12.938   0.7464  166.804   18.526  160.438   22.944  178.728   31.402   12.609   0.9098   13.268   1.1834 -0.6581268 1.492703 
1 1 1   11    2   35 o   4.4314   1.1641   15.888   14.173   23.800   16.998  -2.1605   25.673   4.8536   1.5507   4.0091   1.7365 0.8445010 2.328146 
1 1 1   11    2   36 o   5.0422   1.2565   23.230   14.945   23.003   17.980   23.736   26.884   4.8251   1.5987   5.2594   1.9388 -0.4342589 2.512924 
1 1 1   11    2   37 f   21.612   0.7948  474.711   34.346  490.994   49.121  459.133   48.044   21.977   1.1175   21.248   1.1305 0.7290649 1.589668 
1 1 1   11    2   38 f   16.202   1.2240  268.402   39.662   0.0000   0.0000  268.402   39.662  ?   ?    16.202   1.2240      ?      ? 
1 1 1   11    2   39 o   6.4536   1.9552   44.883   27.414   0.0000   0.0000   44.883   27.414  ?   ?    6.4536   1.9552      ?      ? 
1 1 1   11    2   40 o   5.4346   1.9264   28.553   26.223   28.553   26.223   0.0000   0.0000   5.4346   1.9264  ?   ?       ?      ? 
1 1 1   11    2   41 o   11.278   0.9708  129.926   21.898  129.926   21.898   0.0000   0.0000   11.278   0.9708  ?   ?       ?      ? 
1 1 1   11    2   42 o   10.102   0.7541  105.242   15.175  116.121   21.523   94.486   21.400   10.636   1.0118   9.5672   1.1184 1.069155 1.508141 
1 1 1   11    2   43 o   6.2605   1.0838   43.349   13.592   53.345   19.677   34.227   18.798   6.9657   1.4592   5.5553   1.6030 1.410394 2.167671 
1 1 1   11    2   44 o   10.594   0.7221  116.615   15.250  124.812   21.319  108.025   21.823   10.995   0.9695   10.194   1.0704 0.8011360 1.444216 
1 1 1   11    2   45 o   5.5317   1.1002   34.680   12.683   35.157   17.990   34.208   17.884   5.5680   1.5555   5.4955   1.5565 0.7255602E-01 2.200495 
1 1 1   11    2   46 o   4.7686   1.0812   25.315   12.263   34.710   16.863   14.772   17.864   5.4828   1.4961   4.0543   1.5612 1.428447 2.162346 
1 1 1   11    2   47 o   2.9262   0.9259  -4.1607   11.244  -9.0503   15.966   0.6510   15.838   2.7314   1.2592   3.1210   1.3579 -0.3896139 1.851871 
1 1 1   11    2   48 o   3.6080   1.0328   9.9498   11.594   11.807   16.429   8.1069   16.365   3.7159   1.4773   3.5001   1.4438 0.2158177 2.065669 
1 1 1   11    2   49 o   3.4694   1.0095   8.7451   11.295   10.501   16.026   7.0116   15.921   3.5698   1.4452   3.3690   1.4097 0.2008059 2.018903 
1 1 1   11    3    0 o   20.286   0.4710  412.226   19.099  426.987   27.063  397.580   26.958   20.648   0.6553   19.923   0.6765 0.7247086 0.9419081 
1 1 1   11    3    1 f   19.513   0.4706  381.335   18.365  388.980   26.039  373.768   25.907   19.708   0.6606   19.318   0.6705 0.3896389 0.9412936 
1 1 1   11    3    2 o   35.168   0.5546  1239.41   38.998  1196.13   54.930  1283.40   55.375   34.548   0.7950   35.788   0.7736 -1.240215 1.109288 
1 1 1   11    3    3 o   22.819   0.4892  521.535   22.323  510.578   31.494  532.597   31.644   22.578   0.6975   23.060   0.6861 -0.4822941 0.9783834 
1 1 1   11    3    4 o   48.825   0.6654  2391.53   64.956  2331.36   91.932  2451.53   91.792   48.210   0.9535   49.441   0.9283 -1.230785 1.330727 
1 1 1   11    3    5 o   49.324   0.6710  2440.31   66.192  2480.38   93.727  2400.44   93.492   49.729   0.9424   48.919   0.9556 0.8099823 1.342085 
1 1 1   11    3    6 o   7.2701   0.5867   52.985   8.5245   53.464   11.852   52.471   12.269   7.3045   0.8113   7.2356   0.8478 0.6888342E-01 1.173481 
1 1 1   11    3    7 o   49.506   0.6744  2456.65   66.771  2451.49   94.378  2461.81   94.479   49.454   0.9542   49.558   0.9532 -0.1041641 1.348746 
1 1 1   11    3    8 o   69.229   0.8507  4808.37  117.762  4708.24  166.470  4908.66  166.611   68.505   1.2150   69.952   1.1909 -1.447357 1.701318 
1 1 1   11    3    9 o   21.240   0.4955  451.593   21.047  454.708   29.696  448.449   29.834   21.314   0.6966   21.167   0.7048 0.1474228 0.9909486 
1 1 1   11    3   10 o   10.886   0.5270  118.866   11.428  106.237   16.104  131.678   16.220   10.302   0.7816   11.470   0.7071 -1.168487 1.053971 
1 1 1   11    3   11 o   53.785   0.8713  2899.99   88.391  2899.72  108.300  2900.52  152.975   53.804   1.0064   53.766   1.4226 0.3776169E-01 1.742621 
1 1 1   11    3   12 o   26.201   0.7292  687.657   38.204  701.032   54.011  674.264   54.046   26.456   1.0208   25.945   1.0415 0.5108433 1.458344 
1 1 1   11    3   13 o   35.736   0.8142  1282.37   57.975  1411.51   82.108  1153.96   81.871   37.537   1.0937   33.934   1.2063 3.603275 1.628309 
1 1 1   11    3   14 o   75.747   1.2921  5765.71  195.733  5677.63  276.640  5854.00  276.975   75.165   1.8402   76.329   1.8144 -1.163704 2.584247 
1 1 1   11    3   15 o   28.290   0.7542  800.969   42.672   0.0000   0.0000  800.969   42.672  ?   ?    28.290   0.7542      ?      ? 
1 1 1   11    3   16 o   55.733   1.0348  3116.52  115.349  3123.20  163.203  3109.86  163.052   55.792   1.4626   55.673   1.4644 0.1194496 2.069683 
1 1 1   11    3   17 o   21.316   0.7364  458.409   31.084  530.766   43.871  385.460   44.050   23.020   0.9529   19.612   1.1230 3.408531 1.472819 
1 1 1   11    3   18 o   55.970   1.0423  3145.02  116.602  3008.32  164.376  3283.49  165.429   54.742   1.5014   57.199   1.4461 -2.456791 2.084543 
1 1 1   11    3   19 o   33.908   0.7008  1144.75   44.723  1130.98   54.519  1173.08   78.198   33.609   0.8111   34.208   1.1430 -0.5988007 1.401522 
1 1 1   11    3   20 o   11.115   0.6373  123.832   14.156  130.256   20.052  117.450   19.986   11.403   0.8792   10.827   0.9229 0.5759659 1.274684 
1 1 1   11    3   21 o   9.9919   0.7302   99.594   14.556  107.700   21.520   92.757   19.762   10.365   1.0381   9.6191   1.0272 0.7455950 1.460454 
1 1 1   11    3   22 o   30.596   0.5634  937.621   34.476  945.218   48.955  930.146   48.560   30.719   0.7968   30.473   0.7968 0.2459030 1.126823 
1 1 1   11    3   23 o   41.747   0.6264  1747.01   52.304  1745.33   73.997  1748.67   73.940   41.727   0.8867   41.767   0.8852 -0.4007721E-01 1.252881 
1 1 1   11    3   24 o   17.476   0.5714  306.186   19.972  308.192   28.267  304.186   28.223   17.533   0.8061   17.419   0.8101 0.1145477 1.142840 
1 1 1   11    3   25 o   24.474   0.5459  600.672   26.716  615.044   37.758  586.264   37.806   24.768   0.7622   24.180   0.7818 0.5880489 1.091844 
1 1 1   11    3   26 o   48.742   0.6768  2387.29   65.978  2411.25   93.334  2363.36   93.279   48.987   0.9526   48.496   0.9617 0.4911003 1.353672 
1 1 1   11    3   27 o   25.371   0.5456  646.053   27.686  650.146   39.073  641.926   39.235   25.453   0.7676   25.290   0.7757 0.1623726 1.091270 
1 1 1   11    3   28 o   20.534   0.5476  423.341   22.488  416.860   31.714  429.895   31.892   20.376   0.7782   20.693   0.7706 -0.3169250 1.095206 
1 1 1   11    3   29 o   30.169   0.5557  913.949   33.530  898.506   47.296  929.552   47.541   29.912   0.7906   30.426   0.7813 -0.5138741 1.111486 
1 1 1   11    3   30 o   12.660   0.6392  161.350   16.183  160.926   23.003  161.766   22.771   12.643   0.9097   12.677   0.8981 -0.3405952E-01 1.278390 
1 1 1   11    3   31 o   41.663   0.6253  1746.36   52.104  1740.61   73.634  1752.13   73.739   41.594   0.8852   41.732   0.8835 -0.1379051 1.250610 
1 1 1   11    3   32 o   26.409   0.5475  701.708   28.899  672.460   40.815  731.114   40.925   25.854   0.7893   26.965   0.7589 -1.110071 1.094951 
1 1 1   11    3   33 o   7.5225   0.9124   58.698   13.342   65.870   18.837   51.479   18.899   8.0593   1.1687   6.9857   1.4014 1.073549 1.824772 
1 1 1   11    3   34 o   17.889   0.5612  322.024   20.070  336.546   28.757  308.232   28.024   18.283   0.7864   17.495   0.8009 0.7882080 1.122461 
1 1 1   11    3   35 o   17.848   0.7062  327.659   23.523  338.267   28.799  306.400   40.770   18.327   0.7857   17.368   1.1737 0.9594631 1.412417 
1 1 1   11    3   36 o   32.112   0.7038  1036.86   42.471  1024.01   51.722  1063.45   74.417   31.873   0.8114   32.351   1.1501 -0.4784164 1.407550 
1 1 1   11    3   37 o   9.9225   1.1255  102.936   21.664   87.088   29.906  120.438   31.427   9.0212   1.7203   10.824   1.4517 -1.802601 2.250987 
1 1 1   11    3   38 o   18.637   0.8100  350.797   30.192   0.0000   0.0000  350.797   30.192  ?   ?    18.637   0.8100      ?      ? 
1 1 1   11    3   39 o   31.393   1.1710  1007.80   73.522   0.0000   0.0000  1007.80   73.522  ?   ?    31.393   1.1710      ?      ? 
1 1 1   11    3   40 o   22.408   0.7773  507.770   34.837  507.770   34.837   0.0000   0.0000   22.408   0.7773  ?   ?       ?      ? 
1 1 1   11    3   41 o   21.273   0.7822  458.928   33.279  458.928   33.279   0.0000   0.0000   21.273   0.7822  ?   ?       ?      ? 
1 1 1   11    3   42 o   4.7176   1.1017   20.813   12.960   7.4886   17.920   35.424   18.766   3.7572   1.5257   5.6780   1.5896 -1.920827 2.203346 
1 1 1   11    3   43 o   8.8528   0.8190   81.692   14.493   83.449   20.346   79.882   20.650   8.9562   1.1359   8.7493   1.1801 0.2069807 1.637949 
1 1 1   11    3   44 o   4.3670   1.0892   18.057   12.215   10.060   17.090   26.408   17.464   3.8046   1.5085   4.9294   1.5715 -1.124790 2.178363 
1 1 1   11    3   45 o   3.1791   0.9817  -0.9451   11.806   0.1847   16.791  -2.0499   16.603   3.2383   1.4035   3.1198   1.3730 0.1184759 1.963384 
1 1 1   11    3   46 o   7.6257   0.8939   63.093   13.632   63.581   19.416   62.619   19.144   7.6527   1.2686   7.5988   1.2597 0.5391026E-01 1.787753 
1 1 1   11    3   47 o   4.9039   0.9390   23.909   12.227   52.487   17.110  -5.9136   17.479   6.8218   1.3016   2.9859   1.3539 3.835867 1.878088 
1 1 1   11    3   48 o   7.5860   0.8862   65.308   12.853   50.570   18.081   80.360   18.273   6.5533   1.4205   8.6188   1.0601 -2.065451 1.772468 
1 1 1   11    3   49 f   3.5378   1.0168   9.6859   11.417   4.9506   16.226   14.329   16.068   3.2781   1.3996   3.7975   1.4755 -0.5194294 2.033684 
1 1 1   11    4    0 o   6.4522   0.6195   41.838   7.9684   38.091   11.293   45.554   11.246   6.1630   0.9162   6.7414   0.8341 -0.5783868 1.238954 
1 1 1   11    4    1 o   47.859   0.6491  2296.99   62.128  2283.74   87.734  2310.32   87.990   47.721   0.9192   47.998   0.9166 -0.2772179 1.298143 
1 1 1   11    4    2 o   37.978   0.5744  1445.73   43.620  1466.35   61.468  1424.81   61.910   38.251   0.8035   37.704   0.8210 0.5474014 1.148742 
1 1 1   11    4    3 o   44.701   0.6299  2003.61   56.306  1974.14   79.537  2033.21   79.722   44.371   0.8963   45.031   0.8852 -0.6604958 1.259708 
1 1 1   11    4    4 o   14.655   0.4802  215.550   14.044  228.304   19.673  202.297   20.055   15.099   0.6515   14.211   0.7056 0.8877611 0.9603643 
1 1 1   11    4    5 o   27.170   0.5131  739.611   27.876  758.248   39.365  720.866   39.479   27.514   0.7154   26.826   0.7358 0.6880455 1.026260 
1 1 1   11    4    6 o   14.944   0.4883  223.901   14.575  234.992   20.480  212.520   20.746   15.320   0.6684   14.568   0.7120 0.7521029 0.9766197 
1 1 1   11    4    7 o   46.326   0.6477  2150.35   60.007  2130.60   84.872  2170.10   84.853   46.113   0.9203   46.539   0.9116 -0.4263382 1.295366 
1 1 1   11    4    8 o   48.542   0.6664  2360.53   64.695  2351.22   91.428  2369.86   91.558   48.446   0.9436   48.638   0.9412 -0.1918716 1.332778 
1 1 1   11    4    9 o   29.906   0.5334  895.256   31.904  891.056   45.027  899.492   45.213   29.835   0.7546   29.976   0.7541 -0.1409206 1.066847 
1 1 1   11    4   10 o   57.679   0.7459  3333.56   86.032  3395.65  121.606  3271.34  121.731   58.217   1.0444   57.140   1.0652 1.077686 1.491796 
1 1 1   11    4   11 o   63.806   0.9879  4106.63  118.539  4151.67  145.227  4016.73  205.183   64.368   1.1281   63.244   1.6221 1.123394 1.975844 
1 1 1   11    4   12 o   41.764   0.8683  1748.53   72.494  1686.73  102.426  1810.56  102.618   41.023   1.2484   42.505   1.2071 -1.482285 1.736569 
1 1 1   11    4   13 o   6.5766   0.9971   44.765   13.015   33.037   18.474   56.323   18.339   5.6566   1.5749   7.4966   1.2232 -1.839973 1.994119 
1 1 1   11    4   14 o   64.400   1.1425  4164.54  147.069  4315.80  207.762  4012.64  208.212   65.577   1.5841   63.223   1.6466 2.354229 2.284903 
1 1 1   11    4   15 o   36.675   0.8213  1346.37   60.240   0.0000   0.0000  1346.37   60.240  ?   ?    36.675   0.8213      ?      ? 
1 1 1   11    4   16 o   33.827   1.1297  1146.66   76.429   0.0000   0.0000  1146.66   76.429  ?   ?    33.827   1.1297      ?      ? 
1 1 1   11    4   17 o   25.561   0.7640  652.709   38.862  565.877   53.461  750.002   56.590   23.762   1.1249   27.361   1.0341 -3.598684 1.528049 
1 1 1   11    4   18 o   12.559   0.8648  154.306   21.452  132.852   27.851  185.602   33.638   11.512   1.2097   13.606   1.2362 -2.094029 1.729585 
1 1 1   11    4   19 o   25.276   0.6628  635.672   31.396  627.781   38.117  652.323   55.369   25.041   0.7611   25.511   1.0852 -0.4694881 1.325503 
1 1 1   11    4   20 o   49.975   0.6849  2502.59   68.458  2505.44   96.822  2499.75   96.806   50.003   0.9682   49.946   0.9691 0.5690002E-01 1.369848 
1 1 1   11    4   21 o   33.629   0.5744  1132.45   38.629  1160.97   55.055  1104.79   54.213   34.046   0.8085   33.211   0.8162 0.8343849 1.148872 
1 1 1   11    4   22 o   20.124   0.5547  405.678   22.313  388.271   31.432  423.364   31.682   19.688   0.7982   20.560   0.7705 -0.8716583 1.109414 
1 1 1   11    4   23 o   19.761   0.5554  391.560   21.934  406.264   30.886  376.600   31.154   20.136   0.7669   19.385   0.8035 0.7509403 1.110789 
1 1 1   11    4   24 o   14.960   0.6026  224.922   17.969  203.439   25.387  246.492   25.438   14.241   0.8913   15.680   0.8112 -1.438830 1.205217 
1 1 1   11    4   25 o   30.065   0.5579  906.428   33.544  915.515   47.522  897.404   47.356   30.215   0.7864   29.914   0.7915 0.3009033 1.115777 
1 1 1   11    4   26 o   24.755   0.5464  614.772   27.046  597.647   38.053  632.254   38.447   24.406   0.7796   25.104   0.7658 -0.6981373 1.092756 
1 1 1   11    4   27 o   11.041   0.6903  122.873   15.209  128.511   21.173  116.862   21.862   11.305   0.9364   10.776   1.0144 0.5296183 1.380536 
1 1 1   11    4   28 o   6.6725   0.9746   47.262   12.976   24.301   18.223   70.883   18.483   4.9599   1.6078   8.3851   1.1021 -3.425140 1.949287 
1 1 1   11    4   29 o   13.203   0.6168  175.381   16.270  183.431   22.933  167.222   23.087   13.510   0.8488   12.895   0.8952 0.6143112 1.233583 
1 1 1   11    4   30 o   16.999   0.5664  290.620   19.197  320.802   27.447  261.712   26.861   17.867   0.7681   16.131   0.8326 1.736113 1.132774 
1 1 1   11    4   31 o   10.402   0.7127  108.998   14.824  106.136   20.667  112.030   21.275   10.262   1.0070   10.543   1.0090 -0.2809219 1.425493 
1 1 1   11    4   32 o   40.370   0.6170  1642.08   49.815  1664.42   70.485  1619.80   70.413   40.646   0.8671   40.094   0.8781 0.5523415 1.234043 
1 1 1   11    4   33 o   3.4205   0.9623  -0.9932   11.481   17.176   15.935 -20.6058   16.556   4.3155   1.5039   2.5256   1.2010 1.789948 1.924593 
1 1 1   11    4   34 o   8.0376   0.9290   69.660   13.813   99.072   19.602   40.649   19.468   9.9001   0.9900   6.1752   1.5722 3.724922 1.857915 
1 1 1   11    4   35 o   29.003   0.6738  834.658   37.030  803.737   45.214  897.652   64.534   28.246   0.8003   29.760   1.0842 -1.513815 1.347642 
1 1 1   11    4   36 o   18.883   0.6800  355.653   24.334  345.359   29.769  376.381   42.244   18.510   0.8042   19.257   1.0968 -0.7474880 1.360051 
1 1 1   11    4   37 o   11.434   1.0079  136.139   22.699  114.709   33.051  155.271   31.229   10.538   1.5682   12.329   1.2665 -1.790933 2.015716 
1 1 1   11    4   38 o   16.576   0.8236  277.637   27.305   0.0000   0.0000  277.637   27.305  ?   ?    16.576   0.8236      ?      ? 
1 1 1   11    4   39 o   4.9210   1.8720   19.403   25.487   0.0000   0.0000   19.403   25.487  ?   ?    4.9210   1.8720      ?      ? 
1 1 1   11    4   40 o   12.549   0.9260  160.051   23.240  160.051   23.240   0.0000   0.0000   12.549   0.9260  ?   ?       ?      ? 
1 1 1   11    4   41 o   13.641   0.7352  188.443   20.058  188.443   20.058   0.0000   0.0000   13.641   0.7352  ?   ?       ?      ? 
1 1 1   11    4   42 o   3.2473   1.4090  -0.9966   16.961  -0.9966   16.961   0.0000   0.0000   3.2473   1.4090  ?   ?       ?      ? 
1 1 1   11    4   43 o   17.119   0.5827  299.453   19.921  279.815   28.016  319.537   28.332   16.541   0.8469   17.697   0.8005 -1.156048 1.165305 
1 1 1   11    4   44 o   3.7022   1.0466   7.0162   12.111  -1.4156   16.637   16.522   17.665   3.1688   1.3849   4.2356   1.5696 -1.066719 2.093217 
1 1 1   11    4   45 o   8.4603   0.8107   75.552   13.714   77.427   19.410   73.683   19.379   8.5706   1.1324   8.3501   1.1604 0.2205191 1.621361 
1 1 1   11    4   46 o   10.930   0.6935  126.072   15.109  135.534   21.180  116.267   21.559   11.375   0.9310   10.484   1.0282 0.8915415 1.387058 
1 1 1   11    4   47 o   3.4042   1.0046   5.5079   11.507   1.1702   16.349   9.7668   16.199   3.1837   1.3824   3.6246   1.4581 -0.4408665 2.009215 
1 1 1   11    4   48 o   2.5109   0.8350 -14.6354   11.012  -4.9983   15.368 -24.8029   15.786   2.7937   1.2678   2.2282   1.0869 0.5655093 1.669959 
1 1 1   11    4   49 o   2.4778   0.8276 -14.2208   10.936  -6.3850   15.353 -22.2893   15.580   2.7079   1.2433   2.2476   1.0927 0.4602809 1.655242 
1 1 1   11    5    0 f   17.147   0.4662  295.219   15.934  268.229   22.609  321.856   22.461   16.365   0.6908   17.928   0.6264 -1.563957 0.9324939 
1 1 1   11    5    1 o   25.176   0.4908  635.255   24.688  666.994   34.917  603.529   34.910   25.806   0.6765   24.546   0.7111 1.260406 0.9815166 
1 1 1   11    5    2 o   30.444   0.5230  928.668   31.828  889.983   44.853  967.904   45.172   29.804   0.7525   31.083   0.7266 -1.279354 1.046043 
1 1 1   11    5    3 o   31.395   0.5350  988.528   33.544  1046.34   47.381  930.434   47.496   32.318   0.7330   30.472   0.7793 1.846092 1.069904 
1 1 1   11    5    4 o   39.963   0.5956  1601.21   47.572  1533.71   67.229  1668.90   67.326   39.118   0.8593   40.809   0.8249 -1.691196 1.191164 
1 1 1   11    5    5 o   44.700   0.6323  2002.48   56.524  2004.87   80.043  2000.11   79.831   44.727   0.8948   44.674   0.8935 0.5298233E-01 1.264517 
1 1 1   11    5    6 o   44.852   0.6359  2016.09   57.019  1953.81   80.656  2078.33   80.619   44.158   0.9133   45.546   0.8850 -1.388199 1.271738 
1 1 1   11    5    7 o   43.310   0.6236  1878.78   54.016  1889.27   76.402  1868.31   76.377   43.431   0.8796   43.189   0.8842 0.2419128 1.247210 
1 1 1   11    5    8 o   28.836   0.5259  832.507   30.323  852.135   42.835  812.789   42.933   29.177   0.7341   28.494   0.7534 0.6823139 1.051847 
1 1 1   11    5    9 o   47.084   0.6553  2220.38   61.699  2177.64   87.174  2263.27   87.337   46.630   0.9348   47.539   0.9186 -0.9091415 1.310562 
1 1 1   11    5   10 o   45.242   0.6411  2049.58   58.009  2034.36   81.930  2064.89   82.143   45.073   0.9089   45.410   0.9045 -0.3372078 1.282215 
1 1 1   11    5   11 o   23.435   0.6333  560.555   27.689  581.056   33.907  519.516   47.974   24.096   0.7036   22.774   1.0533 1.322315 1.266660 
1 1 1   11    5   12 o   25.418   0.7262  647.637   36.857  604.656   52.040  690.897   52.208   24.570   1.0590   26.266   0.9938 -1.696342 1.452337 
1 1 1   11    5   13 o   77.230   1.3125  5995.20  202.715  6092.46  286.458  5897.64  286.906   77.861   1.8395   76.600   1.8728 1.261864 2.625100 
1 1 1   11    5   14 o   43.446   0.8893  1891.76   77.278  1890.45  109.146  1893.07  109.429   43.431   1.2565   43.461   1.2589 -0.2989197E-01 1.778698 
1 1 1   11    5   15 o   74.466   1.2742  5558.81  189.767   0.0000   0.0000  5558.81  189.767  ?   ?    74.466   1.2742      ?      ? 
1 1 1   11    5   16 o   18.108   0.7303  328.180   26.447   0.0000   0.0000  328.180   26.447  ?   ?    18.108   0.7303      ?      ? 
1 1 1   11    5   17 o   43.849   0.9037  1929.66   79.082  1771.69  111.195  2091.34  112.494   42.027   1.3229   45.671   1.2316 -3.643417 1.807433 
1 1 1   11    5   18 f   49.472   0.8095  2386.12   76.106  2249.84   92.833  2665.48  132.909   47.392   0.9794   51.552   1.2891 -4.160183 1.618933 
1 1 1   11    5   19 o   35.809   0.7228  1285.29   48.532  1285.66   59.129  1284.51   84.960   35.830   0.8251   35.787   1.1870 0.4350662E-01 1.445639 
1 1 1   11    5   20 o   16.272   0.6969  258.593   21.545  244.852   26.292  286.679   37.589   15.635   0.8408   16.908   1.1116 -1.272840 1.393736 
1 1 1   11    5   21 o   6.9451   0.9565   50.192   12.762   49.058   18.882   51.145   17.316   6.8611   1.4227   7.0291   1.2788 -0.1680098 1.912958 
1 1 1   11    5   22 o   27.473   0.5497  755.960   30.203  760.025   42.862  751.952   42.566   27.546   0.7780   27.399   0.7768 0.1466141 1.099388 
1 1 1   11    5   23 o   20.487   0.5517  420.734   22.586  399.385   31.793  442.487   32.092   19.962   0.7964   21.013   0.7636 -1.051491 1.103317 
1 1 1   11    5   24 o   38.649   0.6049  1498.29   46.751  1521.40   66.135  1475.21   66.099   38.948   0.8490   38.350   0.8618 0.5975533 1.209748 
1 1 1   11    5   25 o   12.740   0.6314  162.875   16.083  168.416   22.955  157.533   22.539   12.953   0.8861   12.527   0.8996 0.4262209 1.262726 
1 1 1   11    5   26 o   40.577   0.6162  1653.93   49.992  1607.09   70.694  1700.78   70.705   40.000   0.8837   41.154   0.8590 -1.154392 1.232401 
1 1 1   11    5   27 o   19.864   0.5458  396.221   21.660  418.905   30.759  373.906   30.507   20.430   0.7528   19.298   0.7904 1.132065 1.091544 
1 1 1   11    5   28 o   22.640   0.5420  514.911   24.500  477.832   34.509  552.595   34.789   21.814   0.7910   23.465   0.7413 -1.650442 1.084047 
1 1 1   11    5   29 o   6.5566   0.9743   45.229   12.706   27.737   17.849   63.199   18.090   5.2014   1.5780   7.9119   1.1432 -2.710468 1.948623 
1 1 1   11    5   30 o   12.784   0.6267  164.690   15.949  144.850   22.312  185.420   22.807   11.992   0.9303   13.577   0.8399 -1.584890 1.253381 
1 1 1   11    5   31 o   13.320   0.6212  178.439   16.506  161.703   23.024  196.133   23.674   12.675   0.9083   13.965   0.8476 -1.290195 1.242361 
1 1 1   11    5   32 o   18.246   0.5514  335.014   20.120  329.441   28.544  340.518   28.363   18.094   0.7888   18.398   0.7708 -0.3042603 1.102888 
1 1 1   11    5   33 o   18.533   0.5582  345.784   20.687  340.450   29.325  351.067   29.186   18.389   0.7973   18.676   0.7814 -0.2870178 1.116385 
1 1 1   11    5   34 o   9.4091   0.7492   89.722   14.084   86.907   20.166   92.402   19.678   9.2616   1.0887   9.5565   1.0296 -0.2948837 1.498407 
1 1 1   11    5   35 o   26.451   0.7828  704.623   41.412  704.623   41.412   0.0000   0.0000   26.451   0.7828  ?   ?       ?      ? 
1 1 1   11    5   36 o   21.552   0.6634  461.027   26.982  444.267   32.813  496.020   47.414   20.996   0.7814   22.109   1.0723 -1.113462 1.326794 
1 1 1   11    5   37 f   9.1841   1.1781   89.049   21.140   93.437   29.443   84.381   30.372   9.5125   1.5476   8.8556   1.7767 0.6568632 2.356190 
1 1 1   11    5   38 o   21.457   0.7812  464.782   33.524   0.0000   0.0000  464.782   33.524  ?   ?    21.457   0.7812      ?      ? 
1 1 1   11    5   39 o   6.0139   1.3722   36.552   19.847   53.994   27.804   18.429   28.340   7.0108   1.9244   5.0171   1.9567 1.993704 2.744485 
1 1 1   11    5   40 o   21.875   0.6367  482.346   27.855  482.346   27.855   0.0000   0.0000   21.875   0.6367  ?   ?       ?      ? 
1 1 1   11    5   41 o   12.522   0.7661  159.026   19.186  159.026   19.186   0.0000   0.0000   12.522   0.7661  ?   ?       ?      ? 
1 1 1   11    5   42 o   6.9365   1.4577   52.564   19.580   52.564   19.580   0.0000   0.0000   6.9365   1.4577  ?   ?       ?      ? 
1 1 1   11    5   43 o   14.298   0.6211  209.396   17.736  194.495   24.800  224.992   25.373   13.768   0.9006   14.827   0.8557 -1.058476 1.242290 
1 1 1   11    5   44 o   5.0712   1.0895   27.222   12.872   13.320   18.034   41.660   18.379   4.0509   1.5661   6.0914   1.5149 -2.040451 2.178958 
1 1 1   11    5   45 o   8.8232   0.7891   82.233   13.886   76.323   19.786   87.969   19.493   8.4896   1.1653   9.1567   1.0644 -0.6670723 1.578266 
1 1 1   11    5   46 o   6.3586   1.0281   46.705   12.788   45.098   18.425   48.198   17.763   6.2267   1.4978   6.4906   1.4088 -0.2638860 2.056209 
1 1 1   11    5   47 o   5.6872   1.0655   38.362   12.541   46.920   17.645   29.623   17.829   6.3609   1.4226   5.0134   1.5867 1.347485 2.131051 
1 1 1   11    5   48 o   5.8874   1.0857   42.303   12.971   46.901   18.331   37.693   18.356   6.2424   1.4891   5.5324   1.5804 0.7099743 2.171391 
1 1 1   11    5   49 o   5.0746   1.0711   31.967   12.008   40.680   17.143   23.574   16.826   5.7309   1.4839   4.4184   1.5450 1.312457 2.142238 
1 1 1   11    6    0 o   26.893   0.4990  725.563   26.783  776.618   37.800  674.088   37.955   27.846   0.6787   25.940   0.7316 1.906431 0.9979481 
1 1 1   11    6    1 o   46.879   0.6419  2203.57   60.185  2177.19   84.969  2230.14   85.262   46.597   0.9117   47.161   0.9039 -0.5642738 1.283895 
1 1 1   11    6    2 o   14.046   0.4785  197.493   13.440  201.370   19.246  193.802   18.777   14.180   0.6786   13.911   0.6749 0.2689114 0.9570711 
1 1 1   11    6    3 f   96.431   1.1132  9365.91  214.696  9380.85  303.463  9350.93  303.789   96.509   1.5722   96.353   1.5764 0.1558914 2.226418 
1 1 1   11    6    4 o   3.4401   0.7954   11.326   6.4104   14.103   8.7361   8.0863   9.4358   3.7225   1.0982   3.1577   1.1509 0.5647979 1.590807 
1 1 1   11    6    5 o   65.501   0.8126  4303.54  106.451  4329.83  150.670  4277.33  150.420   65.702   1.1466   65.301   1.1517 0.4003983 1.625188 
1 1 1   11    6    6 o   12.674   0.4962  160.832   12.570  161.636   17.505  159.977   18.061   12.707   0.6888   12.642   0.7144 0.6584930E-01 0.9923262 
1 1 1   11    6    7 o   11.745   0.5118  137.947   12.017  133.412   16.694  142.825   17.313   11.545   0.7230   11.945   0.7247 -0.4003086 1.023667 
1 1 1   11    6    8 o   13.435   0.4986  180.624   13.395  177.914   18.837  183.398   19.052   13.333   0.7064   13.537   0.7037 -0.2039690 0.9971438 
1 1 1   11    6    9 f   31.617   0.5443  1000.67   34.417  982.513   48.590  1018.94   48.757   31.329   0.7755   31.905   0.7641 -0.5760155 1.088663 
1 1 1   11    6   10 o   36.313   0.5753  1319.95   41.778  1303.24   58.974  1336.78   59.192   36.082   0.8172   36.543   0.8099 -0.4617348 1.150559 
1 1 1   11    6   11 o   32.209   0.6628  1025.58   40.458  998.661   49.506  1079.71   70.203   31.587   0.7836   32.831   1.0691 -1.244112 1.325577 
1 1 1   11    6   12 o   16.730   0.6007  276.112   19.143  267.264   23.526  293.444   32.928   16.342   0.7198   17.119   0.9618 -0.7765617 1.201308 
1 1 1   11    6   13 o   35.714   0.8097  1278.26   57.815  1311.77   81.546  1244.39   81.982   36.186   1.1268   35.242   1.1631 0.9437256 1.619403 
1 1 1   11    6   14 o   10.499   0.7982  110.536   16.714  121.386   23.817  100.009   23.460   11.008   1.0818   9.9906   1.1741 1.017688 1.596492 
1 1 1   11    6   15 o   26.451   0.7417  700.265   39.239   0.0000   0.0000  700.265   39.239  ?   ?    26.451   0.7417      ?      ? 
1 1 1   11    6   16 o   16.948   0.7272  287.507   24.650   0.0000   0.0000  287.507   24.650  ?   ?    16.948   0.7272      ?      ? 
1 1 1   11    6   17 o   54.381   1.0245  2971.00  111.201  2746.92  156.854  3197.44  157.672   52.310   1.4993   56.451   1.3965 -4.141281 2.048935 
1 1 1   11    6   18 o   72.447   1.0643  5200.98  146.142  5056.95  178.812  5490.71  253.620   71.004   1.2592   73.890   1.7162 -2.886093 2.128579 
1 1 1   11    6   19 o   26.203   0.6616  674.268   32.508  650.105   39.279  726.810   57.920   25.481   0.7708   26.926   1.0756 -1.444889 1.323210 
1 1 1   11    6   20 o   30.539   0.6880  928.631   39.635  916.675   48.414  952.925   69.015   30.254   0.8001   30.824   1.1195 -0.5701733 1.376043 
1 1 1   11    6   21 o   36.993   0.5941  1371.04   43.934  1425.74   62.392  1317.23   61.875   37.726   0.8269   36.260   0.8532 1.466042 1.188173 
1 1 1   11    6   22 o   26.243   0.5441  690.102   28.546  676.961   40.621  702.921   40.122   25.995   0.7813   26.490   0.7573 -0.4951859 1.088113 
1 1 1   11    6   23 o   29.642   0.5587  880.867   33.113  904.191   46.892  857.666   46.767   30.034   0.7806   29.250   0.7994 0.7845993 1.117365 
1 1 1   11    6   24 o   17.518   0.5740  307.826   20.101  297.132   28.429  318.514   28.423   17.212   0.8258   17.823   0.7974 -0.6103058 1.147978 
1 1 1   11    6   25 o   31.743   0.5656  1010.91   35.907  1000.15   50.737  1021.72   50.825   31.573   0.8035   31.913   0.7963 -0.3394985 1.131231 
1 1 1   11    6   26 o   9.8574   0.7380   97.746   14.536  103.591   20.793   92.159   20.328   10.147   1.0246   9.5681   1.0623 0.5784664 1.475923 
1 1 1   11    6   27 o   15.389   0.5814  237.963   17.888  243.555   25.185  232.269   25.413   15.572   0.8086   15.205   0.8357 0.3673382 1.162862 
1 1 1   11    6   28 o   23.268   0.5389  543.817   25.051  513.628   35.382  574.163   35.474   22.618   0.7822   23.918   0.7416 -1.300587 1.077821 
1 1 1   11    6   29 o   26.249   0.5441  692.198   28.562  695.406   40.285  688.955   40.503   26.311   0.7656   26.187   0.7733 0.1235256 1.088175 
1 1 1   11    6   30 o   14.607   0.5879  215.345   17.082  189.858   24.174  240.761   24.140   13.735   0.8800   15.478   0.7798 -1.742579 1.175794 
1 1 1   11    6   31 o   6.6109   1.0106   46.201   12.974   43.257   18.508   49.047   18.192   6.3926   1.4772   6.8292   1.3795 -0.4365559 2.021169 
1 1 1   11    6   32 f   8.8075   0.7958   79.052   13.925   87.114   19.381   70.450   20.020   9.2823   1.0440   8.3327   1.2013 0.9496078 1.591564 
1 1 1   11    6   33 o   9.6502   0.7567   94.317   14.579   87.222   20.477  101.610   20.761   9.2782   1.1035   10.022   1.0358 -0.7438259 1.513436 
1 1 1   11    6   34 o   11.465   0.6819  133.385   15.568  143.939   21.680  122.150   22.369   11.942   0.9077   10.988   1.0178 0.9539175 1.363783 
1 1 1   11    6   35 o   29.583   0.6917  879.726   38.471  869.650   46.881  900.505   67.320   29.380   0.7978   29.786   1.1301 -0.4058456 1.383311 
1 1 1   11    6   36 o   12.438   0.7974  152.020   18.717  142.232   22.641  173.148   33.263   11.855   0.9549   13.020   1.2774 -1.164502 1.594859 
1 1 1   11    6   37 o   6.4794   1.1892   44.790   15.139   46.449   25.115   43.842   18.974   6.5619   1.8396   6.3969   1.5077 0.1650815 2.378488 
1 1 1   11    6   38 o   5.7275   1.3653   32.367   18.625   25.161   25.233   40.993   27.605   5.2295   1.8858   6.2255   1.9748 -0.9960289 2.730561 
1 1 1   11    6   39 o   5.0302   1.3304   18.631   19.012   2.3774   26.875   34.916   26.901   4.2312   1.8037   5.8292   1.9561 -1.598025 2.660790 
1 1 1   11    6   40 o   9.0236   0.9296   82.894   16.777   82.894   16.777   0.0000   0.0000   9.0236   0.9296  ?   ?       ?      ? 
1 1 1   11    6   41 o   25.840   0.6354  674.356   32.836  674.356   32.836   0.0000   0.0000   25.840   0.6354  ?   ?       ?      ? 
1 1 1   11    6   42 o   13.062   0.8972  174.554   23.440  174.554   23.440   0.0000   0.0000   13.062   0.8972  ?   ?       ?      ? 
1 1 1   11    6   43 o   17.592   0.5780  316.126   20.331  307.018   28.520  325.537   28.991   17.331   0.8228   17.852   0.8120 -0.5200520 1.155986 
1 1 1   11    6   44 o   4.2061   1.1000   16.394   12.279   18.452   17.479   14.389   17.254   4.3447   1.5691   4.0675   1.5419 0.2771916 2.199901 
1 1 1   11    6   45 f   11.850   0.6748  147.594   15.658  182.866   22.315  113.389   21.975   13.312   0.8382   10.388   1.0577 2.924285 1.349571 
1 1 1   11    6   46 o   9.1897   0.7698   90.767   13.900  110.253   19.803   71.842   19.516   10.230   0.9679   8.1492   1.1974 2.081128 1.539684 
1 1 1   11    6   47 o   5.1973   1.0898   31.799   12.346   24.569   17.151   39.574   17.787   4.6256   1.5619   5.7689   1.5202 -1.143327 2.179578 
1 1 1   11    6   48 o   2.5502   0.8391 -14.4729   10.909 -28.9788   15.448  -0.0430   15.407   2.0985   1.0340   3.0019   1.3218 -0.9034126 1.678190 
1 1 1   11    6   49 o   3.7669   1.0367   13.879   11.374   19.038   16.274   8.9520   15.904   4.0866   1.5081   3.4473   1.4228 0.6392522 2.073326 
1 1 1   11    7    0 o   53.916   0.7005  2914.95   75.532  2894.76  106.530  2935.35  107.110   53.728   0.9914   54.103   0.9899 -0.3756752 1.400957 
1 1 1   11    7    1 o   39.197   0.5809  1539.56   45.531  1572.39   64.253  1506.46   64.528   39.618   0.8109   38.777   0.8321 0.8413506 1.161849 
1 1 1   11    7    2 o   31.530   0.5290  995.568   33.358  995.901   47.218  995.237   47.132   31.535   0.7487   31.525   0.7475 0.1043320E-01 1.057967 
1 1 1   11    7    3 o   38.203   0.5774  1461.74   44.114  1449.89   62.340  1473.62   62.432   38.047   0.8192   38.358   0.8138 -0.3105049 1.154750 
1 1 1   11    7    4 o   39.974   0.5948  1600.64   47.541  1636.68   67.147  1564.41   67.321   40.426   0.8305   39.522   0.8517 0.9040527 1.189580 
1 1 1   11    7    5 f   23.903   0.4998  572.248   23.867  540.128   33.688  604.619   33.819   23.229   0.7251   24.578   0.6880 -1.348919 0.9995846 
1 1 1   11    7    6 o   50.859   0.6826  2591.01   69.433  2618.89   98.341  2563.30   98.046   51.132   0.9616   50.586   0.9691 0.5462646 1.365251 
1 1 1   11    7    7 o   38.655   0.5879  1496.11   45.447  1472.47   64.249  1519.78   64.296   38.349   0.8377   38.961   0.8251 -0.6118469 1.175816 
1 1 1   11    7    8 o   16.653   0.4937  277.819   16.426  285.927   22.953  269.309   23.517   16.903   0.6790   16.404   0.7168 0.4992599 0.9873416 
1 1 1   11    7    9 o   58.655   0.7543  3447.19   88.455  3343.68  124.998  3551.02  125.192   57.772   1.0818   59.539   1.0513 -1.767334 1.508533 
1 1 1   11    7   10 o   40.273   0.6029  1623.73   48.562  1636.42   68.579  1610.96   68.777   40.431   0.8481   40.115   0.8572 0.3161316 1.205868 
1 1 1   11    7   11 o   33.269   0.6727  1096.90   42.376  1073.67   51.867  1143.55   73.494   32.752   0.7918   33.787   1.0876 -1.035255 1.345306 
1 1 1   11    7   12 o   58.299   0.9213  3410.09  101.199  3416.02  123.923  3398.21  175.341   58.399   1.0610   58.199   1.5064 0.2004051 1.842534 
1 1 1   11    7   13 f   19.140   0.7099  366.834   27.174  362.914   38.251  370.828   38.611   19.037   1.0047   19.243   1.0032 -0.2064991 1.419787 
1 1 1   11    7   14 o   10.750   0.7967  115.666   17.129   0.0000   0.0000  115.666   17.129  ?   ?    10.750   0.7967      ?      ? 
1 1 1   11    7   15 o   32.707   0.7888  1070.86   51.599   0.0000   0.0000  1070.86   51.599  ?   ?    32.707   0.7888      ?      ? 
1 1 1   11    7   16 o   9.7619   0.8772   95.423   17.126   0.0000   0.0000   95.423   17.126  ?   ?    9.7619   0.8772      ?      ? 
1 1 1   11    7   17 o   60.138   1.0942  3633.99  131.467  3431.91  185.574  3837.60  186.274   58.452   1.5874   61.824   1.5065 -3.372101 2.188472 
1 1 1   11    7   18 o   18.281   0.6852  343.075   22.688  355.106   27.144  315.184   41.329   18.834   0.7206   17.728   1.1656 1.105886 1.370387 
1 1 1   11    7   19 o   20.704   0.6371  409.247   24.796  374.423   29.765  488.224   44.825   19.337   0.7696   22.071   1.0155 -2.733229 1.274183 
1 1 1   11    7   20 o   81.773   1.1966  6741.04  184.380  6753.68  225.854  6715.77  319.257   81.987   1.3774   81.560   1.9572 0.4264603 2.393279 
1 1 1   11    7   21 o   73.171   0.8914  5376.87  130.416  5504.15  184.567  5249.94  184.305   74.039   1.2464   72.302   1.2745 1.736702 1.782705 
1 1 1   11    7   22 f   38.424   0.6023  1480.60   46.267  1438.05   65.584  1522.75   65.279   37.873   0.8658   38.975   0.8374 -1.102684 1.204579 
1 1 1   11    7   23 f   30.592   0.5624  938.281   34.405  918.061   48.588  958.614   48.724   30.261   0.8028   30.923   0.7878 -0.6625862 1.124815 
1 1 1   11    7   24 o   4.4768   1.0894   17.783   12.258   25.567   16.732   8.7668   18.008   5.0198   1.5290   3.9338   1.5521 1.086053 2.178710 
1 1 1   11    7   25 o   18.549   0.5561  345.381   20.620  352.352   28.947  338.199   29.381   18.741   0.7723   18.358   0.8002 0.3824215 1.112125 
1 1 1   11    7   26 o   12.034   0.6424  145.645   15.439  136.434   21.771  154.965   21.899   11.649   0.9344   12.419   0.8817 -0.7695723 1.284739 
1 1 1   11    7   27 o   4.0290   1.0624   11.206   12.021   19.965   16.601   1.5517   17.429   4.5735   1.5367   3.4844   1.4674 1.089110 2.124776 
1 1 1   11    7   28 o   27.920   0.5482  782.783   30.608  789.311   43.172  776.185   43.402   28.038   0.7699   27.802   0.7805 0.2356701 1.096346 
1 1 1   11    7   29 o   31.700   0.5668  1010.22   35.921  976.957   50.622  1043.96   50.979   31.172   0.8120   32.227   0.7909 -1.055725 1.133528 
1 1 1   11    7   30 o   20.804   0.5394  434.832   22.435  449.246   31.770  420.496   31.686   21.149   0.7511   20.458   0.7744 0.6907272 1.078806 
1 1 1   11    7   31 o   32.259   0.5679  1047.05   36.642  1050.60   51.807  1043.50   51.831   32.314   0.8016   32.204   0.8047 0.1100922 1.135868 
1 1 1   11    7   32 o   32.421   0.5700  1058.03   36.958  1036.07   52.001  1080.44   52.537   32.080   0.8105   32.762   0.8018 -0.6820107 1.140090 
1 1 1   11    7   33 o   19.186   0.5546  370.461   21.269  353.105   29.806  388.469   30.360   18.726   0.7958   19.645   0.7727 -0.9192219 1.109238 
1 1 1   11    7   34 o   5.8467   1.2402   34.130   14.829   30.784   17.909   41.425   26.447   5.4118   1.5656   6.2816   1.9240 -0.8697677 2.480474 
1 1 1   11    7   35 o   8.9726   0.9573   77.719   16.327   68.680   19.760   97.172   28.988   8.2163   1.2025   9.7288   1.4898 -1.512468 1.914551 
1 1 1   11    7   36 o   11.195   0.8764  134.162   17.984  146.124   22.096  110.689   30.952   12.021   0.9190   10.369   1.4926 1.652255 1.752843 
1 1 1   11    7   37 o   17.129   0.8197  299.460   28.037  303.629   38.768  294.889   40.597   17.264   1.1228   16.994   1.1945 0.2708073 1.639332 
1 1 1   11    7   38 o   16.872   0.8140  290.759   27.462  291.145   38.429  290.356   39.260   16.888   1.1378   16.857   1.1645 0.3107643E-01 1.628083 
1 1 1   11    7   39 o   5.1651   1.3739   22.700   19.284   22.917   27.335   22.486   27.208   5.1791   1.9459   5.1510   1.9402 0.2810860E-01 2.747873 
1 1 1   11    7   40 o   9.2150   1.1100   87.233   20.457   87.233   20.457   0.0000   0.0000   9.2150   1.1100  ?   ?       ?      ? 
1 1 1   11    7   41 o   11.554   0.7988  135.645   18.459  135.645   18.459   0.0000   0.0000   11.554   0.7988  ?   ?       ?      ? 
1 1 1   11    7   42 o   5.9332   1.5384   39.067   18.408   39.067   18.408   0.0000   0.0000   5.9332   1.5384  ?   ?       ?      ? 
1 1 1   11    7   43 f   15.956   0.5868  260.284   18.719  250.610   26.097  270.536   26.864   15.649   0.8338   16.263   0.8260 -0.6136980 1.173653 
1 1 1   11    7   44 o   7.2558   0.9802   58.259   13.771   75.856   19.637   41.231   19.317   8.4899   1.1565   6.0217   1.5830 2.468170 1.960450 
1 1 1   11    7   45 o   4.0990   1.0953   15.562   12.284   16.294   17.619   14.870   17.136   4.1557   1.5621   4.0424   1.5357 0.1133647 2.190507 
1 1 1   11    7   46 o   9.3364   0.7575   93.170   14.101   99.821   19.789   86.311   20.098   9.7030   1.0198   8.9699   1.1203 0.7330589 1.514922 
1 1 1   11    7   47 o   4.5099   1.0634   22.466   11.813   32.797   16.823   12.416   16.592   5.2419   1.5176   3.7779   1.4901 1.463986 2.126827 
1 1 1   11    7   48 o   8.7422   0.7798   83.891   13.566   74.372   19.049   93.688   19.325   8.1959   1.1621   9.2886   1.0403 -1.092758 1.559690 
1 1 1   11    8    0 o   60.524   0.7583  3672.63   91.789  3660.59  129.510  3684.78  130.111   60.425   1.0717   60.624   1.0731 -0.1991081 1.516582 
1 1 1   11    8    1 o   27.411   0.5045  752.363   27.648  770.700   39.023  733.880   39.177   27.747   0.7032   27.075   0.7235 0.6717606 1.008934 
1 1 1   11    8    2 o   20.957   0.4805  439.698   20.129  457.092   28.538  422.475   28.397   21.370   0.6677   20.544   0.6911 0.8258057 0.9609904 
1 1 1   11    8    3 o   17.385   0.4787  303.604   16.561  338.479   23.396  268.582   23.445   18.391   0.6361   16.380   0.7157 2.010260 0.9574836 
1 1 1   11    8    4 o   42.952   0.6162  1847.46   52.933  1846.64   74.832  1848.29   74.885   42.942   0.8713   42.962   0.8715 -0.1916122E-01 1.232376 
1 1 1   11    8    5 o   33.326   0.5489  1111.81   36.582  1111.28   51.666  1112.34   51.804   33.318   0.7754   33.334   0.7770 -0.1588058E-01 1.097709 
1 1 1   11    8    6 o   25.341   0.5062  643.161   25.633  670.503   36.168  615.567   36.334   25.883   0.6987   24.799   0.7326 1.084040 1.012317 
1 1 1   11    8    7 o   14.134   0.4973  200.142   14.043  208.861   19.742  191.212   19.979   14.446   0.6833   13.822   0.7227 0.6244831 0.9945893 
1 1 1   11    8    8 o   45.297   0.6390  2054.36   57.888  2058.40   81.817  2050.32   81.914   45.341   0.9022   45.252   0.9051 0.8927155E-01 1.277979 
1 1 1   11    8    9 o   20.878   0.4984  436.292   20.802  420.979   29.381  451.685   29.458   20.510   0.7162   21.245   0.6933 -0.7353497 0.9968175 
1 1 1   11    8   10 f   24.289   0.6436  606.633   29.052  636.948   35.596  546.144   50.281   25.229   0.7055   23.350   1.0767 1.878809 1.287219 
1 1 1   11    8   11 o   62.267   0.9802  3934.81  114.328  4026.12  140.012  3752.11  198.049   63.396   1.1043   61.138   1.6197 2.257420 1.960303 
1 1 1   11    8   12 o   47.563   0.8080  2263.16   72.465  2256.74   88.700  2276.04  125.658   47.476   0.9341   47.650   1.3185 -0.1737900 1.615923 
1 1 1   11    8   13 o   47.660   0.9360  2277.82   89.192  2208.70  125.953  2347.35  126.322   46.933   1.3418   48.387   1.3053 -1.454170 1.872013 
1 1 1   11    8   14 o   32.604   0.7862  1064.13   51.269   0.0000   0.0000  1064.13   51.269  ?   ?    32.604   0.7862      ?      ? 
1 1 1   11    8   15 o   58.917   1.0733  3478.18  126.476   0.0000   0.0000  3478.18  126.476  ?   ?    58.917   1.0733      ?      ? 
1 1 1   11    8   16 o   68.524   1.1978  4707.14  164.158   0.0000   0.0000  4707.14  164.158  ?   ?    68.524   1.1978      ?      ? 
1 1 1   11    8   17 o   29.244   0.7837  856.096   45.706  768.928   63.395  950.452   65.957   27.693   1.1446   30.794   1.0709 -3.100796 1.567470 
1 1 1   11    8   18 o   27.844   0.6585  757.663   34.401  724.052   41.513  831.341   61.462   26.891   0.7719   28.797   1.0671 -1.906527 1.317040 
1 1 1   11    8   19 o   48.114   0.7856  2229.54   72.176  2034.05   88.095  2628.68  125.879   45.049   0.9778   51.179   1.2298 -6.129559 1.571121 
1 1 1   11    8   20 o   83.463   1.2001  6952.97  189.687  6820.07  232.363  7218.47  328.421   82.373   1.4104   84.552   1.9421 -2.179138 2.400237 
1 1 1   11    8   21 o   21.828   0.5419  477.561   23.638  468.727   33.902  485.919   32.976   21.631   0.7837   22.025   0.7486 -0.3948460 1.083748 
1 1 1   11    8   22 o   31.536   0.5638  996.993   35.560  990.927   50.470  1002.97   50.110   31.440   0.8026   31.632   0.7921 -0.1915207 1.127660 
1 1 1   11    8   23 o   19.585   0.5494  384.673   21.505  400.870   30.454  368.564   30.372   19.997   0.7615   19.173   0.7921 0.8246422 1.098713 
1 1 1   11    8   24 o   35.887   0.5867  1292.35   42.108  1282.17   59.675  1302.44   59.426   35.746   0.8347   36.029   0.8247 -0.2829742 1.173413 
1 1 1   11    8   25 o   23.404   0.5412  549.536   25.330  558.742   36.085  540.592   35.565   23.598   0.7646   23.211   0.7661 0.3865929 1.082365 
1 1 1   11    8   26 o   20.183   0.5512  410.387   22.144  454.426   31.229  365.852   31.404   21.280   0.7338   19.085   0.8227 2.194761 1.102409 
1 1 1   11    8   27 f   21.770   0.5433  475.892   23.596  433.228   33.046  520.274   33.704   20.771   0.7955   22.769   0.7402 -1.997580 1.086562 
1 1 1   11    8   28 o   8.8404   0.7816   79.602   13.680   89.698   18.987   68.705   19.727   9.4356   1.0061   8.2453   1.1963 1.190303 1.563129 
1 1 1   11    8   29 o   38.587   0.6038  1498.31   46.585  1449.68   65.753  1547.33   66.011   37.955   0.8662   39.219   0.8416 -1.264385 1.207699 
1 1 1   11    8   30 o   29.790   0.5566  891.842   33.158  874.033   46.821  909.760   46.965   29.490   0.7938   30.089   0.7804 -0.5992126 1.113213 
1 1 1   11    8   31 o   12.025   0.6472  146.086   15.505  161.752   22.027  130.703   21.828   12.670   0.8693   11.380   0.9590 1.290098 1.294372 
1 1 1   11    8   32 o   25.924   0.5460  676.195   28.305  665.395   39.781  687.268   40.283   25.714   0.7735   26.134   0.7707 -0.4198093 1.091945 
1 1 1   11    8   33 o   12.824   0.6181  165.857   15.852  165.817   22.571  165.896   22.268   12.822   0.8801   12.827   0.8680 -0.4538536E-02 1.236187 
1 1 1   11    8   34 o   19.135   0.6764  367.784   24.408  363.356   29.828  376.758   42.465   18.994   0.7852   19.276   1.1015 -0.2812920 1.352704 
1 1 1   11    8   35 o   21.059   0.6737  441.707   26.677  428.996   32.379  468.574   47.073   20.633   0.7846   21.486   1.0955 -0.8528061 1.347481 
1 1 1   11    8   36 o   7.8282   1.1192   64.665   16.039   64.964   19.354   64.009   28.657   7.9818   1.2124   7.6746   1.8815 0.3072352 2.238307 
1 1 1   11    8   37 o   7.0057   1.1696   45.930   15.836   29.090   19.199   81.778   28.012   5.2823   1.6429   8.7290   1.6653 -3.446714 2.339254 
1 1 1   11    8   38 o   25.808   0.7929  679.823   40.919  670.682   57.155  689.436   58.609   25.633   1.1149   25.982   1.1279 -0.3497162 1.585892 
1 1 1   11    8   39 o   5.4186   1.3418   28.744   18.014   24.935   25.516   32.530   25.436   5.2007   1.8931   5.6366   1.9021 -0.4358616 2.683587 
1 1 1   11    8   40 o   8.8158   1.0239   82.682   16.748   82.841   20.821   82.390   28.187   8.9619   1.1617   8.6696   1.6863 0.2922201 2.047709 
1 1 1   11    8   41 o   23.672   0.7828  569.381   37.062  569.381   37.062   0.0000   0.0000   23.672   0.7828  ?   ?       ?      ? 
1 1 1   11    8   42 o   6.3909   1.5173   45.351   19.104   45.351   19.104   0.0000   0.0000   6.3909   1.5173  ?   ?       ?      ? 
1 1 1   11    8   43 o   10.601   0.8341  110.461   17.064   90.537   21.030  148.863   29.197   9.3098   1.1295   11.892   1.2276 -2.581965 1.668141 
1 1 1   11    8   44 o   11.025   0.7001  126.422   15.436  129.130   21.935  123.765   21.725   11.144   0.9841   10.905   0.9961 0.2390575 1.400257 
1 1 1   11    8   45 o   7.7320   0.8906   65.280   13.454   71.473   19.457   59.606   18.623   8.1559   1.1928   7.3081   1.3228 0.8477678 1.781211 
1 1 1   11    8   46 o   5.1106   1.1015   30.647   12.311   32.901   17.245   28.303   17.580   5.2888   1.5381   4.9324   1.5771 0.3564305 2.202935 
1 1 1   11    8   47 o   4.2501   1.0790   19.560   11.945   25.789   16.716   13.058   17.076   4.6763   1.5411   3.8239   1.5105 0.8523235 2.157962 
1 1 1   11    8   48 o   4.1097   1.0503   18.326   11.514   10.133   16.486   26.127   16.088   3.5765   1.4592   4.6430   1.5110 -1.066473 2.100553 
1 1 1   11    9    0 o   45.019   0.6235  2029.74   56.135  2036.67   79.099  2022.72   79.676   45.097   0.8770   44.942   0.8864 0.1552963 1.246952 
1 1 1   11    9    1 f   69.058   0.8415  4781.59  116.227  4822.40  164.159  4740.57  164.580   69.355   1.1835   68.762   1.1967 0.5928726 1.683093 
1 1 1   11    9    2 o   51.994   0.6865  2707.97   71.387  2670.47  100.863  2745.62  101.051   51.632   0.9767   52.355   0.9651 -0.7224846 1.373080 
1 1 1   11    9    3 o   28.998   0.5178  841.770   30.020  865.284   42.504  818.365   42.406   29.402   0.7228   28.593   0.7415 0.8089523 1.035529 
1 1 1   11    9    4 o   66.647   0.8232  4453.23  109.691  4594.56  155.193  4312.14  155.061   67.706   1.1461   65.588   1.1821 2.118614 1.646454 
1 1 1   11    9    5 f   86.111   1.0095  7441.76  173.803  7650.44  245.864  7233.32  245.724   87.322   1.4078   84.901   1.4471 2.421768 2.018927 
1 1 1   11    9    6 o   19.618   0.4901  385.243   19.226  389.898   26.978  380.441   27.406   19.739   0.6834   19.497   0.7028 0.2412682 0.9802799 
1 1 1   11    9    7 o   79.091   0.9412  6271.96  148.885  6319.97  210.683  6224.07  210.427   79.394   1.3268   78.788   1.3354 0.6060257 1.882493 
1 1 1   11    9    8 o   55.554   0.7259  3091.00   80.646  3115.90  114.119  3066.17  113.983   55.778   1.0230   55.330   1.0300 0.4475060 1.451706 
1 1 1   11    9    9 o   35.319   0.5695  1248.57   40.227  1232.91   56.753  1264.38   57.027   35.096   0.8085   35.541   0.8023 -0.4452896 1.139013 
1 1 1   11    9   10 o   21.207   0.6267  460.924   24.819  482.002   30.497  419.587   42.708   21.947   0.6948   20.468   1.0433 1.479153 1.253466 
1 1 1   11    9   11 f   42.215   0.7432  1758.01   59.559  1702.43   72.929  1869.32  103.202   41.238   0.8842   43.193   1.1947 -1.954659 1.486315 
1 1 1   11    9   12 o   28.350   0.6661  822.971   35.148  857.388   43.015  753.834   60.966   29.269   0.7348   27.430   1.1113 1.838781 1.332264 
1 1 1   11    9   13 o   71.476   1.2363  5135.61  176.701  5249.46  249.685  5021.38  250.101   72.274   1.7274   70.678   1.7693 1.596062 2.472687 
1 1 1   11    9   14 o   34.465   0.8028  1189.16   55.335   0.0000   0.0000  1189.16   55.335  ?   ?    34.465   0.8028      ?      ? 
1 1 1   11    9   15 o   37.725   0.8337  1424.88   62.901   0.0000   0.0000  1424.88   62.901  ?   ?    37.725   0.8337      ?      ? 
1 1 1   11    9   16 o   22.053   0.7573  486.884   33.402   0.0000   0.0000  486.884   33.402  ?   ?    22.053   0.7573      ?      ? 
1 1 1   11    9   17 o   4.6675   1.1572   19.548   12.443   21.408   14.438   14.176   24.536   4.6216   1.4226   4.7133   1.8255 -0.9167099E-01 2.314356 
1 1 1   11    9   18 o   81.609   1.1637  6583.76  180.422  6339.54  220.882  7073.40  312.754   79.446   1.3901   83.771   1.8667 -4.324959 2.327463 
1 1 1   11    9   19 o   15.866   0.6966  251.007   20.534  248.765   24.758  255.950   36.754   15.760   0.7855   15.972   1.1506 -0.2116699 1.393131 
1 1 1   11    9   20 o   7.1941   1.1016   63.286   15.623   84.408   19.131   20.986   27.072   9.1740   1.0427   5.2143   1.9409 3.959687 2.203259 
1 1 1   11    9   21 o   23.680   0.5388  561.620   25.490  597.154   36.470  527.681   35.641   24.412   0.7469   22.947   0.7766 1.465799 1.077519 
1 1 1   11    9   22 f   35.223   0.5807  1243.99   40.909  1244.13   58.139  1243.86   57.572   35.224   0.8253   35.221   0.8173 0.2834320E-02 1.161487 
1 1 1   11    9   23 o   24.298   0.5442  591.984   26.447  591.717   37.287  592.256   37.518   24.292   0.7675   24.303   0.7719 -0.1068497E-01 1.088476 
1 1 1   11    9   24 o   5.1636   1.0869   26.706   12.556   37.393   17.758   16.020   17.756   5.9634   1.4925   4.3637   1.5806 1.599706 2.173875 
1 1 1   11    9   25 o   44.234   0.6422  1966.62   56.818  1961.84   80.427  1971.37   80.277   44.180   0.9102   44.288   0.9063 -0.1080933 1.284472 
1 1 1   11    9   26 o   30.028   0.5545  905.454   33.301  899.009   47.085  911.905   47.105   29.921   0.7868   30.136   0.7815 -0.2146683 1.109004 
1 1 1   11    9   27 o   16.071   0.5642  259.494   18.124  268.564   25.598  250.377   25.665   16.354   0.7826   15.788   0.8128 0.5660114 1.128315 
1 1 1   11    9   28 o   31.379   0.5637  989.809   35.373  1002.20   49.897  977.291   50.153   31.578   0.7901   31.181   0.8042 0.3977203 1.127383 
1 1 1   11    9   29 o   9.7230   0.7157   95.483   13.868   85.890   19.548  105.203   19.677   9.2267   1.0593   10.219   0.9627 -0.9926224 1.431401 
1 1 1   11    9   30 o   14.536   0.5822  212.577   16.924  210.995   23.805  214.195   24.067   14.482   0.8219   14.591   0.8247 -0.1090870 1.164344 
1 1 1   11    9   31 o   5.8365   1.0464   36.145   12.314   30.198   17.373   42.148   17.455   5.3656   1.5390   6.3074   1.4181 -0.9417386 2.092742 
1 1 1   11    9   32 o   5.0390   1.0880   25.651   12.465   35.508   17.451   15.381   17.812   5.7816   1.4973   4.2964   1.5790 1.485198 2.175981 
1 1 1   11    9   33 o   10.370   0.6952  108.664   14.416  112.185   20.586  105.276   20.193   10.535   0.9770   10.204   0.9894 0.3309584 1.390498 
1 1 1   11    9   34 o   19.864   0.6802  394.057   25.444  384.890   30.967  413.104   44.636   19.547   0.7921   20.181   1.1059 -0.6339073 1.360336 
1 1 1   11    9   35 o   12.378   0.9133  156.493   22.604  160.344   32.390  152.837   31.559   12.526   1.2929   12.230   1.2902 0.2962332 1.826545 
1 1 1   11    9   36 o   4.9159   1.8755   18.694   25.630   0.0000   0.0000   18.694   25.630  ?   ?    4.9159   1.8755      ?      ? 
1 1 1   11    9   37 o   18.163   0.8196  336.890   29.770  339.728   41.890  333.994   42.316   18.244   1.1481   18.082   1.1701 0.1617393 1.639266 
1 1 1   11    9   38 o   19.697   0.7987  397.171   31.399  406.961   43.366  386.383   45.522   19.969   1.0858   19.426   1.1717 0.5435715 1.597479 
1 1 1   11    9   39 o   3.9828   1.1771   5.6114   14.996   6.8933   18.317   3.0059   26.114   3.7817   1.5399   4.1840   1.7807 -0.4022601 2.354175 
1 1 1   11    9   40 o   6.2536   1.2516   41.190   15.643   36.248   19.108   51.232   27.239   5.7520   1.6018   6.7551   1.9236 -1.003051 2.503161 
1 1 1   11    9   41 o   12.024   0.9580  148.252   23.038  148.252   23.038   0.0000   0.0000   12.024   0.9580  ?   ?       ?      ? 
1 1 1   11    9   42 o   6.7486   1.4651   50.284   19.208   50.284   19.208   0.0000   0.0000   6.7486   1.4651  ?   ?       ?      ? 
1 1 1   11    9   43 o   4.0958   1.1359   5.6775   13.812  -6.3587   17.055   28.619   23.545   2.9970   1.3501   5.1946   1.8271 -2.197617 2.271782 
1 1 1   11    9   44 o   10.371   0.7269  113.485   14.835  135.709   20.968   91.212   20.992   11.444   0.9161   9.2977   1.1289 2.145875 1.453845 
1 1 1   11    9   45 o   10.826   0.7032  123.526   15.213  116.898   21.155  130.624   21.893   10.519   1.0055   11.133   0.9833 -0.6134710 1.406383 
1 1 1   11    9   46 o   6.5778   0.9495   51.886   12.769   20.808   18.273   81.545   17.851   4.4017   1.6020   8.7540   1.0196 -4.352312 1.898964 
1 1 1   11    9   47 o   3.2014   0.9756   2.9523   11.351   2.1261   16.137   3.7616   15.971   3.1681   1.3745   3.2347   1.3850 -0.6667399E-01 1.951274 
1 1 1   11    9   48 o   8.2570   0.8330   76.755   13.641   66.397   19.248   87.209   19.337   7.6291   1.2614   8.8848   1.0882 -1.255672 1.665959 
1 1 1   11   10    0 o   29.829   0.5137  892.026   30.584  952.295   43.095  830.868   43.411   30.846   0.6985   28.811   0.7534 2.035627 1.027398 
1 1 1   11   10    1 o   36.566   0.5611  1338.49   41.037  1340.05   57.996  1336.93   58.075   36.587   0.7926   36.544   0.7946 0.4280853E-01 1.122292 
1 1 1   11   10    2 o   95.431   1.0960  9143.66  209.184  9143.92  295.745  9143.39  295.916   95.432   1.5495   95.429   1.5504 0.3021240E-02 2.191996 
1 1 1   11   10    3 o   19.589   0.4845  384.032   18.984  382.499   26.826  385.571   26.868   19.550   0.6861   19.628   0.6844 -0.7837868E-01 0.9690979 
1 1 1   11   10    4 o   45.755   0.6362  2096.26   58.212  2073.46   82.428  2118.94   82.220   45.506   0.9057   46.003   0.8936 -0.4970894 1.272341 
1 1 1   11   10    5 o   72.855   0.8805  5320.41  128.296  5257.43  181.491  5383.32  181.387   72.423   1.2530   73.287   1.2375 -0.8641129 1.761081 
1 1 1   11   10    6 o   21.442   0.4987  460.911   21.341  493.566   30.081  427.819   30.282   22.209   0.6772   20.676   0.7323 1.533237 0.9974447 
1 1 1   11   10    7 o   20.036   0.4976  401.725   19.938  401.516   27.994  401.941   28.404   20.031   0.6988   20.041   0.7086 -0.1041603E-01 0.9952172 
1 1 1   11   10    8 o   54.386   0.7154  2962.30   77.816  2940.32  110.111  2984.24  109.987   54.184   1.0161   54.588   1.0074 -0.4038544 1.430864 
1 1 1   11   10    9 o   46.036   0.6468  2121.89   59.551  2099.15   84.209  2144.65   84.227   45.789   0.9195   46.283   0.9099 -0.4941940 1.293630 
1 1 1   11   10   10 o  155.510   2.1283 24523.62  623.380 24586.86  763.659 24397.31  1079.23  156.144   2.4454  154.875   3.4842 1.269455 4.256685 
1 1 1   11   10   11 o   34.517   0.6877  1189.67   44.885  1182.48   55.051  1203.93   77.522   34.370   0.8008   34.665   1.1182 -0.2942009 1.375383 
1 1 1   11   10   12 o   28.374   0.6572  813.049   35.043  826.620   42.966  786.085   60.564   28.738   0.7476   28.010   1.0811 0.7277470 1.314409 
1 1 1   11   10   13 o   48.822   0.9507  2391.71   92.800  2454.54  131.111  2328.63  131.367   49.467   1.3252   48.178   1.3634 1.289749 1.901320 
1 1 1   11   10   14 o   66.392   1.1682  4418.25  155.113   0.0000   0.0000  4418.25  155.113  ?   ?    66.392   1.1682      ?      ? 
1 1 1   11   10   15 o   16.183   0.7459  262.170   24.141   0.0000   0.0000  262.170   24.141  ?   ?    16.183   0.7459      ?      ? 
1 1 1   11   10   16 o   26.541   0.7646  705.323   40.587   0.0000   0.0000  705.323   40.587  ?   ?    26.541   0.7646      ?      ? 
1 1 1   11   10   17 o   55.140   1.0307  3055.52  113.586  2917.84  160.126  3194.97  161.148   53.884   1.4858   56.395   1.4287 -2.511326 2.061312 
1 1 1   11   10   18 o   9.0426   0.9942   86.740   14.745   89.766   17.014   77.604   29.558   9.4650   0.8988   8.6202   1.7737 0.8447647 1.988372 
1 1 1   11   10   19 o   11.925   0.7804  142.840   17.095  143.111   20.479  142.219   31.050   11.951   0.8568   11.899   1.3047 0.5223560E-01 1.560851 
1 1 1   11   10   20 o   48.253   0.8146  2317.09   74.433  2273.40   91.168  2404.43  128.899   47.609   0.9575   48.897   1.3181 -1.287674 1.629135 
1 1 1   11   10   21 o   21.824   0.5368  477.265   23.428  485.759   33.415  469.054   32.856   22.015   0.7589   21.633   0.7594 0.3818836 1.073605 
1 1 1   11   10   22 o   36.504   0.5898  1337.01   43.047  1298.19   60.985  1375.55   60.771   35.974   0.8476   37.034   0.8205 -1.060097 1.179665 
1 1 1   11   10   23 o   41.251   0.6197  1708.37   51.124  1700.68   72.429  1716.01   72.172   41.158   0.8799   41.344   0.8728 -0.1864243 1.239358 
1 1 1   11   10   24 o   30.338   0.5578  923.732   33.844  922.273   47.713  925.211   48.013   30.314   0.7870   30.362   0.7907 -0.4772758E-01 1.115582 
1 1 1   11   10   25 f   15.865   0.5659  252.800   17.946  242.841   25.310  262.870   25.449   15.549   0.8139   16.180   0.7864 -0.6308470 1.131739 
1 1 1   11   10   26 o   24.460   0.5444  601.033   26.609  571.616   37.658  630.368   37.605   23.860   0.7892   25.061   0.7503 -1.201097 1.088886 
1 1 1   11   10   27 o   6.0919   1.0223   39.358   12.580   25.614   17.742   53.256   17.841   5.0371   1.5814   7.1467   1.2959 -2.109655 2.044542 
1 1 1   11   10   28 o   34.668   0.5813  1208.92   40.299  1190.25   57.237  1227.28   56.750   34.400   0.8319   34.936   0.8122 -0.5357437 1.162673 
1 1 1   11   10   29 o   14.407   0.6022  209.069   17.306  203.855   25.238  213.697   23.776   14.234   0.8866   14.580   0.8154 -0.3464708 1.204494 
1 1 1   11   10   30 f   26.099   0.5462  685.273   28.509  682.885   40.620  687.591   40.022   26.053   0.7796   26.145   0.7654 -0.9247971E-01 1.092491 
1 1 1   11   10   31 o   10.942   0.9402  135.693   17.602   92.651   30.100  158.062   21.700   9.3607   1.6690   12.523   0.8664 -3.162376 1.880451 
1 1 1   11   10   32 o   18.424   0.6751  338.095   23.603  357.846   40.863  328.206   28.915   18.795   1.0871   18.053   0.8008 0.7420387 1.350218 
1 1 1   11   10   33 o   24.012   0.7791  584.540   37.412  569.711   52.615  599.704   53.207   23.702   1.1099   24.323   1.0938 -0.6208057 1.558295 
1 1 1   11   10   34 o   5.3926   1.3438   27.252   18.031   28.238   25.370   26.245   25.631   5.4447   1.8976   5.3405   1.9033 0.1041965 2.687603 
1 1 1   11   10   35 o   5.8670   1.3570   35.008   18.487   41.154   26.011   28.733   26.282   6.2373   1.9077   5.4967   1.9305 0.7405524 2.714038 
1 1 1   11   10   36 o   15.606   0.8519  248.817   26.586  243.522   37.368  254.243   37.833   15.437   1.2104   15.776   1.1991 -0.3392935 1.703768 
1 1 1   11   10   37 o   13.553   0.7939  190.016   20.067  194.971   24.527  179.983   34.901   13.876   0.8838   13.231   1.3190 0.6450777 1.587703 
1 1 1   11   10   38 o   14.271   0.8896  209.582   25.382  214.760   35.801  204.349   35.990   14.454   1.2384   14.087   1.2774 0.3669291 1.779149 
1 1 1   11   10   39 o   7.2930   1.1386   55.766   15.555   49.864   19.154   67.196   26.658   6.7865   1.4549   7.7996   1.7517 -1.013120 2.277123 
1 1 1   11   10   40 o   9.1094   1.0296   89.657   16.735   91.493   20.217   85.661   29.828   9.4290   1.0721   8.7898   1.7582 0.6391363 2.059245 
1 1 1   11   10   41 o   5.8700   1.5665   38.270   18.732   38.270   18.732   0.0000   0.0000   5.8700   1.5665  ?   ?       ?      ? 
1 1 1   11   10   42 o   7.4478   1.3911   60.595   19.959   60.595   19.959   0.0000   0.0000   7.4478   1.3911  ?   ?       ?      ? 
1 1 1   11   10   43 o   5.9592   1.1581   37.456   14.115   26.821   17.730   55.859   23.323   4.9436   1.5842   6.9749   1.6897 -2.031356 2.316225 
1 1 1   11   10   44 o   5.9684   1.0605   40.860   12.793   32.630   18.088   49.098   18.096   5.3343   1.5819   6.6025   1.4130 -1.268209 2.121101 
1 1 1   11   10   45 o   9.4947   0.7507   96.193   14.140   82.166   19.821  110.730   20.179   8.7480   1.1329   10.241   0.9851 -1.493404 1.501310 
1 1 1   11   10   46 f   3.7925   1.0423   11.707   11.636   4.4029   16.007   19.893   16.946   3.3005   1.3990   4.2846   1.5453 -0.9840164 2.084501 
1 1 1   11   10   47 o   4.0404   1.0668   16.688   11.815   10.387   16.459   23.386   16.970   3.6114   1.4637   4.4694   1.5523 -0.8580287 2.133558 
1 1 1   11   10   48 o   7.9148   0.8760   72.091   13.147   53.078   18.137   93.144   19.085   6.6216   1.4126   9.2080   1.0363 -2.586417 1.751942 
1 1 1   11   11    0 o   31.379   0.5222  986.709   32.719  1048.33   46.181  924.598   46.363   32.365   0.7134   30.394   0.7627 1.971699 1.044370 
1 1 1   11   11    1 f   32.386   0.5346  1049.76   34.629  1047.06   48.984  1052.46   48.961   32.344   0.7572   32.428   0.7549 -0.8335495E-01 1.069260 
1 1 1   11   11    2 o   72.106   0.8677  5211.05  125.127  5257.46  176.933  5164.62  176.979   72.428   1.2214   71.784   1.2327 0.6438751 1.735371 
1 1 1   11   11    3 o   34.074   0.5494  1162.23   37.428  1195.25   52.996  1129.38   52.866   34.557   0.7668   33.591   0.7869 0.9665527 1.098710 
1 1 1   11   11    4 o   73.020   0.8794  5344.61  128.402  5479.59  181.734  5210.06  181.441   73.943   1.2289   72.097   1.2583 1.845322 1.758838 
1 1 1   11   11    5 o   88.306   1.0296  7822.54  181.834  7774.44  257.286  7870.55  257.019   88.034   1.4613   88.579   1.4508 -0.5445175 2.059163 
1 1 1   11   11    6 f   33.738   0.5552  1139.70   37.443  1183.47   52.971  1096.00   52.934   34.387   0.7702   33.090   0.7998 1.296295 1.110397 
1 1 1   11   11    7 o   75.231   0.9050  5673.00  136.172  5686.11  192.649  5659.92  192.503   75.318   1.2789   75.144   1.2809 0.1739197 1.810047 
1 1 1   11   11    8 o   56.869   0.7367  3239.03   83.795  3235.42  118.613  3242.62  118.395   56.837   1.0434   56.901   1.0404 -0.6350327E-01 1.473470 
1 1 1   11   11    9 o   91.039   1.0599  8318.26  192.880  8014.71  272.909  8621.20  272.637   89.374   1.5268   92.705   1.4705 -3.331261 2.119742 
1 1 1   11   11   10 o   55.327   0.8817  3057.03   92.275  3033.25  113.175  3104.20  159.372   55.029   1.0283   55.625   1.4326 -0.5959778 1.763441 
1 1 1   11   11   11 o   70.571   1.0598  5008.61  140.947  5027.22  172.730  4971.53  243.827   70.813   1.2196   70.329   1.7335 0.4839172 2.119519 
1 1 1   11   11   12 o   33.473   0.6897  1128.58   43.407  1141.03   53.165  1103.69   75.176   33.761   0.7874   33.185   1.1327 0.5762978 1.379480 
1 1 1   11   11   13 o   35.057   1.1409  1231.77   79.993   0.0000   0.0000  1231.77   79.993  ?   ?    35.057   1.1409      ?      ? 
1 1 1   11   11   14 o   19.053   0.7333  363.368   27.944   0.0000   0.0000  363.368   27.944  ?   ?    19.053   0.7333      ?      ? 
1 1 1   11   11   15 o   28.965   0.7623  840.030   44.161   0.0000   0.0000  840.030   44.161  ?   ?    28.965   0.7623      ?      ? 
1 1 1   11   11   16 o   44.195   0.9041  1956.74   79.917   0.0000   0.0000  1956.74   79.917  ?   ?    44.195   0.9041      ?      ? 
1 1 1   11   11   17 o   28.235   0.6734  813.126   35.756  756.292   61.050  842.802   44.114   27.459   1.1117   29.010   0.7603 -1.551472 1.346795 
1 1 1   11   11   18 o   35.447   0.7040  1246.07   46.982  1220.17   57.178  1299.90   82.432   34.901   0.8192   35.993   1.1451 -1.092522 1.407934 
1 1 1   11   11   19 o   42.196   0.7486  1748.18   60.025  1669.10   73.373  1908.20  104.374   40.804   0.8991   43.587   1.1973 -2.783203 1.497290 
1 1 1   11   11   20 o   7.9525   1.0684   62.479   15.694   57.729   18.983   72.734   27.894   7.5751   1.2530   8.3299   1.7308 -0.7547550 2.136786 
1 1 1   11   11   21 o   20.336   0.6801  420.891   25.839  431.848   31.595  398.764   44.899   20.756   0.7611   19.916   1.1272 0.8396263 1.360113 
1 1 1   11   11   22 o   34.266   0.5754  1177.78   39.433  1193.30   56.126  1162.65   55.414   34.489   0.8137   34.043   0.8139 0.4458313 1.150861 
1 1 1   11   11   23 o   13.214   0.5945  175.149   15.691  178.214   22.838  172.409   21.596   13.322   0.8571   13.105   0.8240 0.2166815 1.188951 
1 1 1   11   11   24 o   6.4136   0.9677   43.021   12.459   62.192   17.855   24.828   17.393   7.8542   1.1366   4.9729   1.5665 2.881309 1.935418 
1 1 1   11   11   25 f   24.547   0.5367  604.896   26.348  606.771   37.254  603.019   37.270   24.585   0.7576   24.509   0.7603 0.7645607E-01 1.073373 
1 1 1   11   11   26 o   21.260   0.5408  453.765   22.993  446.015   32.398  461.631   32.638   21.076   0.7686   21.443   0.7610 -0.3666248 1.081624 
1 1 1   11   11   27 o   5.3107   1.2248   27.181   14.218   30.181   25.203   25.781   17.220   5.5914   1.8933   5.0300   1.5545 0.5614386 2.449677 
1 1 1   11   11   28 o   19.774   0.6827  404.541   25.124  363.451   43.295  425.403   30.850   18.968   1.1413   20.580   0.7495 -1.612246 1.365391 
1 1 1   11   11   29 o   16.962   0.7033  299.528   22.177  263.921   38.059  317.834   27.289   16.144   1.1788   17.780   0.7674 -1.636557 1.406548 
1 1 1   11   11   30 o   12.002   0.7705  141.308   17.651  160.634   30.615  131.685   21.602   12.580   1.2168   11.424   0.9455 1.156097 1.541006 
1 1 1   11   11   31 o   23.181   0.6787  547.331   29.380  529.691   51.352  555.915   35.822   22.859   1.1232   23.504   0.7620 -0.6449261 1.357346 
1 1 1   11   11   32 o   11.660   0.7845  129.736   17.594  168.549   30.420  110.228   21.567   12.882   1.1807   10.437   1.0332 2.445665 1.568952 
1 1 1   11   11   33 o   13.545   0.7617  186.923   19.251  188.728   23.423  183.166   33.794   13.679   0.8561   13.410   1.2600 0.2692833 1.523362 
1 1 1   11   11   34 f   20.994   0.6583  431.296   26.197  403.069   31.828  490.584   46.127   19.994   0.7959   21.993   1.0487 -1.998159 1.316527 
1 1 1   11   11   35 o   16.936   0.6976  284.705   22.220  273.748   26.925  308.106   39.347   16.470   0.8174   17.401   1.1306 -0.9310493 1.395119 
1 1 1   11   11   36 o   17.998   0.7180  338.403   23.652  353.879   28.625  305.098   41.992   18.727   0.7643   17.269   1.2158 1.457462 1.436076 
1 1 1   11   11   37 o   13.255   0.7757  175.322   19.522  167.122   23.851  191.966   33.980   12.833   0.9293   13.676   1.2423 -0.8427544 1.551424 
1 1 1   11   11   38 o   8.7128   0.9991   72.055   16.220   53.653   19.659  111.288   28.704   7.0674   1.4397   10.358   1.3856 -3.290756 1.998151 
1 1 1   11   11   39 o   7.8281   1.1276   62.977   16.535   51.633   20.464   84.309   28.064   6.8761   1.5278   8.7801   1.6589 -1.904054 2.255236 
1 1 1   11   11   40 o   16.981   0.7026  292.287   22.667  284.518   27.838  307.571   39.045   16.715   0.8328   17.247   1.1319 -0.5323238 1.405265 
1 1 1   11   11   41 o   15.506   0.8479  245.864   26.293  245.864   26.293   0.0000   0.0000   15.506   0.8479  ?   ?       ?      ? 
1 1 1   11   11   42 f   15.098   0.8385  233.574   25.320  233.574   25.320   0.0000   0.0000   15.098   0.8385  ?   ?       ?      ? 
1 1 1   11   11   43 o   13.776   0.8654  195.626   23.844  195.626   23.844   0.0000   0.0000   13.776   0.8654  ?   ?       ?      ? 
1 1 1   11   11   44 o   5.8112   1.0496   39.511   12.548   49.519   17.342   28.515   18.179   6.6311   1.3534   4.9913   1.6046 1.639802 2.099166 
1 1 1   11   11   45 o   6.7231   0.9692   52.452   12.855   73.314   18.171   31.550   18.188   8.2720   1.0983   5.1743   1.5973 3.097691 1.938499 
1 1 1   11   11   46 o   5.6291   1.0304   37.593   12.035   26.271   16.732   49.730   17.324   4.7159   1.5413   6.5423   1.3680 -1.826408 2.060812 
1 1 1   11   11   47 o   4.3146   1.0734   20.699   12.039   30.426   17.075   11.084   16.976   4.9688   1.5500   3.6604   1.4855 1.308388 2.146887 
1 1 1   11   12    0 o   58.672   0.7420  3448.26   87.063  3483.26  122.866  3412.96  123.387   58.972   1.0417   58.373   1.0569 0.5995369 1.483992 
1 1 1   11   12    1 o   40.333   0.5887  1628.77   47.471  1685.25   67.206  1572.52   67.062   41.032   0.8189   39.634   0.8460 1.397453 1.177466 
1 1 1   11   12    2 o   4.9768   0.7993   25.305   8.1112   35.325   11.670   15.940   11.282   5.9393   0.9824   4.0144   1.2612 1.924851 1.598645 
1 1 1   11   12    3 o   78.066   0.9260  6109.96  144.572  6038.50  204.517  6181.32  204.394   77.609   1.3176   78.524   1.3015 -0.9148483 1.852009 
1 1 1   11   12    4 o   15.783   0.4989  249.735   15.658  284.396   22.380  216.503   21.914   16.859   0.6638   14.708   0.7450 2.150538 0.9977794 
1 1 1   11   12    5 o   30.116   0.5291  907.682   31.870  905.887   45.124  909.468   45.017   30.086   0.7499   30.146   0.7467 -0.5951118E-01 1.058245 
1 1 1   11   12    6 o   54.519   0.7140  2976.94   77.838  2917.92  110.208  3035.69  109.952   53.978   1.0209   55.059   0.9985 -1.080208 1.427986 
1 1 1   11   12    7 o   33.588   0.5553  1129.75   37.275  1178.30   52.680  1081.07   52.748   34.312   0.7677   32.864   0.8025 1.447430 1.110564 
1 1 1   11   12    8 o   17.999   0.5000  324.311   17.994  330.815   25.329  317.684   25.567   18.181   0.6966   17.817   0.7175 0.3649006 1.000004 
1 1 1   11   12    9 o  122.965   1.6931 15215.32  393.327 15114.62  482.128 15415.71  680.130  122.548   1.9671  123.383   2.7562 -0.8350067 3.386155 
1 1 1   11   12   10 o   45.847   0.7916  2114.98   68.474  2132.30   84.103  2080.92  117.933   46.144   0.9113   45.551   1.2945 0.5928192 1.583128 
1 1 1   11   12   11 o   19.757   0.6431  394.789   23.435  401.189   28.265  380.714   41.916   20.021   0.7059   19.492   1.0752 0.5287209 1.286219 
1 1 1   11   12   12 o   78.765   1.1573  6245.02  171.733  6269.42  210.402  6196.31  297.248   79.058   1.3307   78.472   1.8940 0.5858002 2.314696 
1 1 1   11   12   13 o   19.393   0.7296  376.491   28.300   0.0000   0.0000  376.491   28.300  ?   ?    19.393   0.7296      ?      ? 
1 1 1   11   12   14 o   46.028   0.9200  2122.46   84.688   0.0000   0.0000  2122.46   84.688  ?   ?    46.028   0.9200      ?      ? 
1 1 1   11   12   15 o   15.644   0.7758  245.066   24.273   0.0000   0.0000  245.066   24.273  ?   ?    15.644   0.7758      ?      ? 
1 1 1   11   12   16 o   43.079   0.8939  1859.50   77.016   0.0000   0.0000  1859.50   77.016  ?   ?    43.079   0.8939      ?      ? 
1 1 1   11   12   17 o   49.370   0.8653  2519.61   79.336  2242.63  136.972  2659.44   97.324   47.229   1.4501   51.511   0.9447 -4.281990 1.730675 
1 1 1   11   12   18 o   44.326   0.7747  1949.10   64.976  1903.40   79.430  2041.52  112.966   43.574   0.9114   45.078   1.2530 -1.503662 1.549443 
1 1 1   11   12   19 o   53.315   0.8610  2821.55   87.088  2744.99  106.679  2974.53  150.788   52.289   1.0201   54.341   1.3874 -2.051502 1.722073 
1 1 1   11   12   20 o   6.7948   1.2024   47.252   15.727   44.217   19.453   52.979   26.723   6.4901   1.5246   7.0994   1.8598 -0.6092367 2.404824 
1 1 1   11   12   21 o   28.318   0.6700  797.626   36.116  780.864   44.461  830.138   61.922   27.902   0.7967   28.734   1.0775 -0.8315620 1.340073 
1 1 1   11   12   22 o   38.446   0.6035  1483.86   46.401  1513.24   65.980  1455.10   65.268   38.823   0.8497   38.069   0.8572 0.7544670 1.207029 
1 1 1   11   12   23 o   28.465   0.6589  793.364   35.547  880.402   62.341  751.432   43.270   29.571   1.0541   27.360   0.7908 2.211151 1.317730 
1 1 1   11   12   24 o   30.833   0.6866  953.998   39.905  964.878   69.318  948.606   48.803   30.932   1.1205   30.734   0.7939 0.1976929 1.373266 
1 1 1   11   12   25 o   19.358   0.6844  388.521   24.609  344.783   42.417  410.711   30.213   18.488   1.1472   20.229   0.7468 -1.740776 1.368817 
1 1 1   11   12   26 o   16.268   0.6984  266.543   21.145  266.892   37.532  266.380   25.592   16.253   1.1546   16.282   0.7859 -0.2918243E-01 1.396704 
1 1 1   11   12   27 o   9.7690   0.8690   98.244   15.816   92.045   27.510  101.305   19.331   9.5116   1.4461   10.026   0.9640 -0.5147381 1.737988 
1 1 1   11   12   28 f   12.013   0.7967  146.856   17.649  142.993   31.617  148.604   21.271   11.873   1.3315   12.153   0.8752 -0.2798529 1.593356 
1 1 1   11   12   29 o   11.927   0.6623  144.539   15.683  131.196   22.869  156.387   21.549   11.396   1.0033   12.459   0.8648 -1.062217 1.324610 
1 1 1   11   12   30 o   21.758   0.5518  476.898   23.986  464.449   34.459  488.600   33.409   21.478   0.8022   22.037   0.7580 -0.5593204 1.103674 
1 1 1   11   12   31 o   28.388   0.5558  811.229   31.552  828.615   44.930  794.313   44.317   28.689   0.7831   28.087   0.7889 0.6014957 1.111570 
1 1 1   11   12   32 o   4.5473   1.1230   19.017   12.606   22.011   18.092   16.192   17.575   4.7616   1.6042   4.3330   1.5720 0.4286060 2.246034 
1 1 1   11   12   33 o   8.6909   0.9895   71.599   16.052   58.039   19.342  101.612   28.775   7.4275   1.3518   9.9542   1.4454 -2.526644 1.979028 
1 1 1   11   12   34 o   22.596   0.6770  516.549   28.674  516.112   34.933  517.453   50.202   22.629   0.7719   22.563   1.1125 0.6580544E-01 1.354026 
1 1 1   11   12   35 o   5.1864   1.2329   26.873   14.716   28.701   18.028   23.222   25.474   5.2324   1.5856   5.1403   1.8884 0.9214401E-01 2.465802 
1 1 1   11   12   36 o   11.448   0.8257  131.461   17.847  126.637   21.721  141.482   31.307   11.169   0.9724   11.728   1.3347 -0.5590086 1.651413 
1 1 1   11   12   37 o   7.4706   1.0966   52.830   15.880   33.018   19.536   91.412   27.263   5.5572   1.6431   9.3841   1.4526 -3.826895 2.193110 
1 1 1   11   12   38 o   5.5037   1.1709   32.936   12.949   34.827   14.859   26.966   26.398   5.6855   1.3303   5.3218   1.9273 0.3636909 2.341854 
1 1 1   11   12   39 o   12.034   0.8355  150.767   18.793  152.566   22.945  147.101   32.755   12.218   0.9390   11.849   1.3822 0.3687191 1.670934 
1 1 1   11   12   40 o   19.563   0.7069  397.296   25.847  404.185   31.589  383.342   44.961   19.924   0.7927   19.202   1.1707 0.7218723 1.413862 
1 1 1   11   12   41 o   11.729   0.8275  142.371   18.260  139.763   22.265  147.728   31.910   11.650   0.9556   11.808   1.3513 -0.1577911 1.655023 
1 1 1   11   12   42 o   4.2137   1.5574   16.542   17.369   16.542   17.369   0.0000   0.0000   4.2137   1.5574  ?   ?       ?      ? 
1 1 1   11   12   43 o   8.8350   1.1081   82.319   19.581   82.319   19.581   0.0000   0.0000   8.8350   1.1081  ?   ?       ?      ? 
1 1 1   11   12   44 o   3.8934   1.0642   13.174   11.929   17.590   16.554   8.4043   17.206   4.1574   1.5231   3.6294   1.4868 0.5280292 2.128472 
1 1 1   11   12   45 o   11.215   0.6823  134.305   15.026  162.355   21.279  106.405   21.222   12.461   0.8538   9.9686   1.0645 2.492762 1.364568 
1 1 1   11   12   46 o   4.4142   1.0792   19.678   12.459   6.4885   16.729   36.105   18.669   3.4243   1.4396   5.4040   1.6082 -1.979696 2.158417 
1 1 1   11   12   47 o   4.5037   1.1789   6.3509   14.007  -9.9509   16.065   58.029   28.603   2.6437   1.2338   6.3638   2.0093 -3.720116 2.357857 
1 1 1   11   13    0 o   53.212   0.6904  2835.75   73.468  2880.32  103.665  2790.77  104.135   53.633   0.9664   52.791   0.9863 0.8417282 1.380849 
1 1 1   11   13    1 o   33.632   0.5415  1132.00   36.421  1138.64   51.621  1125.42   51.394   33.730   0.7652   33.533   0.7663 0.1963844 1.082955 
1 1 1   11   13    2 o   57.013   0.7275  3255.33   82.946  3301.08  117.509  3209.89  117.099   57.413   1.0234   56.614   1.0342 0.7994576 1.454937 
1 1 1   11   13    3 o   16.246   0.4898  264.379   15.895  250.204   22.531  278.424   22.429   15.812   0.7125   16.681   0.6723 -0.8685493 0.9795733 
1 1 1   11   13    4 o   25.682   0.5044  660.017   25.906  667.419   36.759  652.713   36.515   25.825   0.7117   25.539   0.7149 0.2861824 1.008742 
1 1 1   11   13    5 o   49.612   0.6700  2464.62   66.474  2506.57   94.253  2423.11   93.765   50.032   0.9419   49.192   0.9531 0.8407784 1.339979 
1 1 1   11   13    6 o   29.622   0.5298  878.285   31.388  876.228   44.531  880.316   44.250   29.588   0.7525   29.657   0.7460 -0.6917381E-01 1.059646 
1 1 1   11   13    7 o   7.0280   0.6917   49.950   9.6278   54.864   13.196   44.357   14.078   7.4021   0.8914   6.6539   1.0579 0.7481952 1.383359 
1 1 1   11   13    8 o   62.257   0.7854  3885.01   97.773  3786.60  138.372  3983.15  138.173   61.468   1.1256   63.047   1.0958 -1.578751 1.570879 
1 1 1   11   13    9 o   28.653   0.6476  819.683   35.067  814.507   42.984  829.982   60.638   28.525   0.7534   28.781   1.0534 -0.2560596 1.295134 
1 1 1   11   13   10 o   43.792   0.7781  1942.54   64.063  1984.55   78.688  1859.94  110.326   44.518   0.8838   43.066   1.2809 1.452084 1.556181 
1 1 1   11   13   11 o   40.627   0.7618  1688.65   57.738  1755.58   70.769  1555.43   99.850   41.872   0.8451   39.382   1.2677 2.490829 1.523561 
1 1 1   11   13   12 o   46.091   0.7766  2084.77   68.086  1991.18   83.322  2272.85  118.117   44.583   0.9345   47.599   1.2407 -3.016575 1.553277 
1 1 1   11   13   13 o   52.297   0.9906  2740.83  103.612   0.0000   0.0000  2740.83  103.612  ?   ?    52.297   0.9906      ?      ? 
1 1 1   11   13   14 o   39.986   0.8546  1601.57   68.348   0.0000   0.0000  1601.57   68.348  ?   ?    39.986   0.8546      ?      ? 
1 1 1   11   13   15 o   33.242   0.8005  1106.80   53.221   0.0000   0.0000  1106.80   53.221  ?   ?    33.242   0.8005      ?      ? 
1 1 1   11   13   16 o   21.826   0.6313  473.360   26.246  490.352   44.889  464.534   32.352   22.114   1.0149   21.537   0.7511 0.5771008 1.262601 
1 1 1   11   13   17 o   48.121   0.8338  2353.94   75.209  2242.11  130.055  2410.12   92.187   47.215   1.3773   49.027   0.9402 -1.812084 1.667558 
1 1 1   11   13   18 o   23.242   0.6511  534.240   28.695  518.489   35.113  565.910   49.789   22.745   0.7719   23.739   1.0487 -0.9946899 1.302117 
1 1 1   11   13   19 o   8.4529   1.2066   74.866   19.694   72.242   27.929   77.460   27.775   8.2970   1.7387   8.6088   1.6735 -0.3117657 2.413211 
1 1 1   11   13   20 o   10.237   0.9857  106.219   20.084  115.217   27.974   96.646   28.853   10.692   1.3082   9.7818   1.4748 0.9098759 1.971431 
1 1 1   11   13   21 o   40.721   0.8738  1671.89   71.162  1677.31  100.856  1666.52  100.421   40.787   1.2364   40.656   1.2350 0.1310120 1.747539 
1 1 1   11   13   22 o   19.166   0.6901  382.013   24.139  337.667   42.897  402.562   29.201   18.300   1.1720   20.032   0.7289 -1.731745 1.380191 
1 1 1   11   13   23 o   32.152   0.6882  1036.59   41.729  1051.45   72.468  1029.21   51.041   32.291   1.1221   32.014   0.7972 0.2770767 1.376461 
1 1 1   11   13   24 o   33.083   0.8068  1104.26   53.344  1053.95   75.350  1154.80   75.529   32.321   1.1657   33.844   1.1158 -1.523476 1.613645 
1 1 1   11   13   25 o   25.393   0.6818  667.031   32.187  701.335   39.482  599.049   55.581   26.428   0.7470   24.358   1.1409 2.069956 1.363682 
1 1 1   11   13   26 o   28.439   0.6628  803.042   35.709  779.210   43.659  851.206   62.067   27.842   0.7840   29.036   1.0688 -1.193670 1.325534 
1 1 1   11   13   27 o   16.126   0.6858  257.891   21.015  249.388   25.758  274.821   36.345   15.751   0.8176   16.500   1.1013 -0.7489910 1.371681 
1 1 1   11   13   28 o   17.511   0.5580  309.106   19.498  296.181   28.132  321.056   27.049   17.154   0.8200   17.868   0.7569 -0.7144527 1.115932 
1 1 1   11   13   29 o   19.782   0.5532  395.182   21.777  350.256   30.843  439.842   30.751   18.649   0.8269   20.914   0.7352 -2.264727 1.106459 
1 1 1   11   13   30 o   10.990   0.6993  122.116   15.355  121.020   22.151  123.131   21.304   10.940   1.0124   11.040   0.9648 -0.1006222 1.398536 
1 1 1   11   13   31 o   28.655   0.5577  826.998   31.954  820.096   45.534  833.695   44.855   28.535   0.7979   28.775   0.7794 -0.2403183 1.115364 
1 1 1   11   13   32 o   37.035   0.5967  1383.74   44.164  1317.56   62.399  1450.16   62.516   36.140   0.8633   37.930   0.8241 -1.789631 1.193490 
1 1 1   11   13   33 o   9.6702   0.9003   94.042   16.702   90.503   20.695  100.652   28.286   9.4393   1.0962   9.9011   1.4284 -0.4617949 1.800552 
1 1 1   11   13   34 o   4.2108   1.1758   10.150   13.981   7.1837   17.183   15.960   24.050   3.7353   1.5020   4.6862   1.8095 -0.9508936 2.351659 
1 1 1   11   13   35 o   27.410   0.6910  767.814   35.326  777.679   43.007  747.355   61.937   27.757   0.7747   27.062   1.1443 0.6947041 1.381904 
1 1 1   11   13   36 o   6.0411   1.2108   39.774   14.796   41.796   17.930   35.455   26.198   6.2327   1.4634   5.8495   1.9294 0.3832421 2.421602 
1 1 1   11   13   37 o   16.006   0.7099  256.101   21.330  246.846   25.819  275.995   37.854   15.608   0.8271   16.403   1.1539 -0.7946768 1.419701 
1 1 1   11   13   38 o   5.3308   1.1913   30.200   12.964   31.556   14.712   25.490   27.420   5.3984   1.3626   5.2632   1.9545 0.1351838 2.382582 
1 1 1   11   13   39 o   6.4489   1.1432   49.322   15.508   61.973   19.135   25.105   26.474   7.7177   1.2397   5.1801   1.9211 2.537631 2.286374 
1 1 1   11   13   40 o   5.3246   1.2595   29.531   15.254   26.855   18.959   34.444   25.685   5.0127   1.6408   5.6364   1.9113 -0.6236935 2.518973 
1 1 1   11   13   41 o   5.1559   1.2338   26.737   14.556   21.786   17.932   36.301   24.924   4.6073   1.5959   5.7045   1.8819 -1.097218 2.467518 
1 1 1   11   13   42 f   12.155   0.9141  152.719   22.223  152.719   22.223   0.0000   0.0000   12.155   0.9141  ?   ?       ?      ? 
1 1 1   11   13   43 o   7.4729   1.0379   61.717   14.647   55.461   18.583   71.976   23.798   7.0294   1.3711   7.9164   1.5586 -0.8869243 2.075813 
1 1 1   11   13   44 o   9.1814   1.0647   89.872   19.551   89.872   19.551   0.0000   0.0000   9.1814   1.0647  ?   ?       ?      ? 
1 1 1   11   13   45 o   2.6225   1.2194 -10.2057   15.465 -10.2057   15.465   0.0000   0.0000   2.6225   1.2194  ?   ?       ?      ? 
1 1 1   11   13   46 o   2.9204   1.3068  -2.3125   15.687  -2.3125   15.687   0.0000   0.0000   2.9204   1.3068  ?   ?       ?      ? 
1 1 1   11   14    0 o   14.362   0.4809  206.414   13.806  215.990   19.623  197.030   19.427   14.692   0.6678   14.032   0.6922 0.6600008 0.9618859 
1 1 1   11   14    1 o   28.396   0.5067  806.935   28.777  813.537   40.861  800.438   40.534   28.511   0.7166   28.281   0.7166 0.2304707 1.013433 
1 1 1   11   14    2 o   14.439   0.4955  208.759   14.261  231.706   20.389  186.783   19.953   15.217   0.6700   13.661   0.7303 1.555405 0.9910601 
1 1 1   11   14    3 o   49.914   0.6705  2495.27   66.923  2563.65   94.799  2427.33   94.487   50.597   0.9368   49.231   0.9596 1.365337 1.341086 
1 1 1   11   14    4 o   35.396   0.5617  1254.17   39.761  1271.12   56.344  1237.36   56.119   35.634   0.7906   35.157   0.7981 0.4766502 1.123390 
1 1 1   11   14    5 o   56.553   0.7295  3204.07   82.513  3227.14  116.918  3181.18  116.465   56.756   1.0300   56.350   1.0334 0.4059410 1.459047 
1 1 1   11   14    6 o   23.629   0.5031  559.007   23.753  590.152   33.714  528.308   33.472   24.283   0.6942   22.974   0.7285 1.308527 1.006267 
1 1 1   11   14    7 o   34.122   0.5577  1165.62   38.050  1200.35   53.956  1131.26   53.666   34.628   0.7791   33.615   0.7982 1.012249 1.115425 
1 1 1   11   14    8 o   20.175   0.5038  407.862   20.295  434.551   28.677  381.082   28.725   20.837   0.6881   19.512   0.7361 1.325165 1.007624 
1 1 1   11   14    9 o   60.289   0.9207  3591.03  105.598  3474.66  129.582  3821.09  182.196   58.882   1.1003   61.695   1.4766 -2.812271 1.841487 
1 1 1   11   14   10 o   37.944   0.7034  1416.82   50.800  1362.08   62.297  1525.45   87.764   36.880   0.8446   39.008   1.1250 -2.127670 1.406715 
1 1 1   11   14   11 o   57.704   0.9144  3350.39   99.556  3368.13  122.199  3315.36  171.686   57.966   1.0541   57.441   1.4944 0.5250664 1.828766 
1 1 1   11   14   12 o   33.590   0.7020  1148.57   44.211  1184.29   54.306  1078.38   76.133   34.390   0.7896   32.790   1.1609 1.599861 1.403976 
1 1 1   11   14   13 o   18.680   0.7264  349.375   27.137   0.0000   0.0000  349.375   27.137  ?   ?    18.680   0.7264      ?      ? 
1 1 1   11   14   14 o   59.062   1.0723  3498.61  126.663   0.0000   0.0000  3498.61  126.663  ?   ?    59.062   1.0723      ?      ? 
1 1 1   11   14   15 o   31.268   0.7898  979.321   49.390   0.0000   0.0000  979.321   49.390  ?   ?    31.268   0.7898      ?      ? 
1 1 1   11   14   16 o   16.002   0.6635  260.741   20.047  244.482   34.034  269.380   24.808   15.606   1.0904   16.398   0.7564 -0.7915401 1.327093 
1 1 1   11   14   17 o   25.875   0.6582  684.162   31.995  634.541   54.687  709.988   39.452   25.133   1.0879   26.617   0.7411 -1.484570 1.316382 
1 1 1   11   14   18 f   20.554   0.7815  425.714   31.952  372.776   44.962  479.724   45.415   19.253   1.1676   21.854   1.0391 -2.600649 1.563016 
1 1 1   11   14   19 o   10.618   0.9834  114.279   20.682  133.597   29.445   95.467   29.057   11.515   1.2786   9.7204   1.4946 1.794357 1.966891 
1 1 1   11   14   20 o   25.190   0.7715  638.747   38.847  610.820   54.757  667.045   55.119   24.633   1.1115   25.748   1.0704 -1.114939 1.543059 
1 1 1   11   14   21 o   42.614   0.7636  1811.44   61.706  1775.56   75.682  1882.59  106.575   42.036   0.9002   43.192   1.2337 -1.156879 1.527233 
1 1 1   11   14   22 o   38.823   0.6050  1514.49   46.947  1580.42   66.761  1449.99   66.031   39.661   0.8416   37.984   0.8692 1.677719 1.209903 
1 1 1   11   14   23 o   3.4687   0.9740   0.3651   10.399   17.264   17.512  -8.8385   12.924   4.4278   1.5737   2.5096   1.1480 1.918290 1.947950 
1 1 1   11   14   24 o   38.546   0.6019  1493.62   46.394  1472.34   65.651  1514.85   65.571   38.270   0.8577   38.821   0.8445 -0.5516624 1.203715 
1 1 1   11   14   25 o   21.330   0.5329  457.097   22.729  444.831   31.996  469.591   32.293   21.040   0.7604   21.620   0.7468 -0.5794678 1.065799 
1 1 1   11   14   26 o   20.687   0.5364  429.802   22.193  425.486   31.154  434.249   31.622   20.582   0.7568   20.792   0.7604 -0.2104340 1.072888 
1 1 1   11   14   27 o   19.999   0.5448  402.167   21.790  401.565   30.887  402.764   30.744   19.984   0.7728   20.015   0.7681 -0.3049278E-01 1.089550 
1 1 1   11   14   28 o   28.156   0.5520  798.004   31.069  774.327   44.075  821.389   43.802   27.738   0.7945   28.575   0.7664 -0.8368092 1.103927 
1 1 1   11   14   29 o   21.223   0.5499  454.623   23.268  417.638   33.154  490.525   32.664   20.363   0.8141   22.083   0.7396 -1.719231 1.099852 
1 1 1   11   14   30 o   17.604   0.5688  312.711   19.989  297.120   28.658  327.482   27.894   17.171   0.8345   18.036   0.7733 -0.8658180 1.137688 
1 1 1   11   14   31 o   17.553   0.5743  310.578   20.142  307.487   29.049  313.440   27.952   17.465   0.8316   17.640   0.7923 -0.1747284 1.148618 
1 1 1   11   14   32 o   7.9393   1.0671   64.422   15.762   61.080   19.292   71.131   27.335   7.7400   1.2463   8.1386   1.7325 -0.3985705 2.134183 
1 1 1   11   14   33 o   4.8556   1.2093   19.750   14.292   13.343   17.877   31.098   23.790   4.1572   1.5711   5.5540   1.8389 -1.396747 2.418684 
1 1 1   11   14   34 o   12.466   0.8071  158.560   18.684  158.722   22.595  158.209   33.222   12.521   0.9023   12.410   1.3385 0.1110497 1.614215 
1 1 1   11   14   35 o   28.384   0.6786  807.602   36.189  788.681   43.956  847.410   63.759   27.943   0.7865   28.824   1.1060 -0.8814011 1.357140 
1 1 1   11   14   36 o   24.755   0.6812  623.104   31.566  622.969   38.427  623.385   55.353   24.824   0.7740   24.687   1.1211 0.1375999 1.362330 
1 1 1   11   14   37 o   11.868   0.8307  147.978   18.196  153.120   22.115  137.199   32.016   12.265   0.9015   11.471   1.3956 0.7946472 1.661435 
1 1 1   11   14   38 o   4.1652   1.1475   11.136   12.279   8.2809   14.200   19.599   24.446   3.5187   1.3814   4.8117   1.8327 -1.293036 2.295022 
1 1 1   11   14   39 f   10.180   1.0547  124.621   18.150  150.030   22.544   77.811   30.599   12.097   0.9318   8.2623   1.8924 3.834860 2.109374 
1 1 1   11   14   40 f   10.164   0.8778   99.937   17.020   81.272   20.620  139.843   30.151   8.8207   1.1688   11.508   1.3100 -2.687114 1.755658 
1 1 1   11   14   41 o   6.8401   1.1744   52.551   15.427   50.459   19.244   56.315   25.809   6.7256   1.4715   6.9546   1.8306 -0.2289963 2.348705 
1 1 1   11   14   42 o   4.5309   1.5654   21.722   17.247   21.722   17.247   0.0000   0.0000   4.5309   1.5654  ?   ?       ?      ? 
1 1 1   11   14   43 f   8.6125   1.1178   79.370   19.254   79.370   19.254   0.0000   0.0000   8.6125   1.1178  ?   ?       ?      ? 
1 1 1   11   14   44 o   5.3440   1.5424   33.807   17.401   33.807   17.401   0.0000   0.0000   5.3440   1.5424  ?   ?       ?      ? 
1 1 1   11   14   45 o   12.892   0.8793  175.773   22.673  175.773   22.673   0.0000   0.0000   12.892   0.8793  ?   ?       ?      ? 
1 1 1   11   14   46 o   10.867   0.6932  128.327   14.965  112.124   21.123  144.653   21.203   10.120   1.0436   11.614   0.9128 -1.493284 1.386498 
1 1 1   11   15    0 o   36.390   0.5566  1325.70   40.506  1341.45   57.350  1310.02   57.218   36.606   0.7833   36.175   0.7909 0.4318085 1.113140 
1 1 1   11   15    1 o   31.370   0.5311  985.022   33.291  1039.21   47.405  932.289   46.763   32.222   0.7356   30.518   0.7662 1.703863 1.062130 
1 1 1   11   15    2 f   54.819   0.7094  3010.44   77.762  3101.17  110.360  2920.98  109.589   55.640   0.9917   53.997   1.0148 1.642788 1.418897 
1 1 1   11   15    3 o   29.004   0.5186  842.051   30.068  877.215   42.728  807.554   42.321   29.604   0.7217   28.404   0.7450 1.200624 1.037198 
1 1 1   11   15    4 o   29.047   0.5246  844.631   30.476  836.004   43.249  853.140   42.952   28.900   0.7483   29.195   0.7356 -0.2951527 1.049294 
1 1 1   11   15    5 o   34.790   0.5588  1211.49   38.876  1241.05   55.276  1182.56   54.687   35.210   0.7850   34.370   0.7956 0.8401108 1.117624 
1 1 1   11   15    6 o   47.754   0.6576  2283.74   62.800  2312.79   89.116  2255.09   88.512   48.055   0.9272   47.452   0.9327 0.6037369 1.315141 
1 1 1   11   15    7 o   49.324   0.6719  2436.96   66.241  2551.75   94.229  2324.81   93.138   50.474   0.9334   48.175   0.9667 2.299496 1.343787 
1 1 1   11   15    8 o   46.241   0.6481  2141.76   59.926  2200.20   85.091  2084.25   84.410   46.867   0.9078   45.614   0.9253 1.253113 1.296222 
1 1 1   11   15    9 o   13.909   0.6750  194.046   17.771  194.497   21.866  193.168   30.500   13.937   0.7845   13.880   1.0987 0.5652618E-01 1.349983 
1 1 1   11   15   10 o   79.038   1.1556  6285.39  172.447  6289.11  211.576  6278.01  297.641   79.149   1.3366   78.926   1.8856 0.2225037 2.311228 
1 1 1   11   15   11 o   46.305   0.9178  2152.84   84.990  2127.98  120.667  2177.31  119.728   46.038   1.3105   46.572   1.2854 -0.5340652 1.835658 
1 1 1   11   15   12 o   31.877   1.0953  1019.21   69.833   0.0000   0.0000  1019.21   69.833  ?   ?    31.877   1.0953      ?      ? 
1 1 1   11   15   13 o   31.859   0.7787  1016.56   49.615   0.0000   0.0000  1016.56   49.615  ?   ?    31.859   0.7787      ?      ? 
1 1 1   11   15   14 o   19.514   0.7170  381.324   27.983   0.0000   0.0000  381.324   27.983  ?   ?    19.514   0.7170      ?      ? 
1 1 1   11   15   15 o   46.333   0.9256  2153.11   85.770   0.0000   0.0000  2153.11   85.770  ?   ?    46.333   0.9256      ?      ? 
1 1 1   11   15   16 o   15.199   0.6428  229.068   18.655  240.757   31.839  222.958   23.020   15.484   1.0281   14.914   0.7717 0.5699358 1.285514 
1 1 1   11   15   17 o   45.471   0.8205  2129.97   69.473  1935.79  120.041  2227.76   85.190   43.825   1.3696   47.118   0.9040 -3.293362 1.641014 
1 1 1   11   15   18 o   34.006   0.6892  1143.55   44.521  1105.77   54.544  1218.98   77.064   33.200   0.8214   34.813   1.1068 -1.612919 1.378343 
1 1 1   11   15   19 o   39.684   0.7327  1560.60   55.250  1511.29   67.735  1658.64   95.504   38.795   0.8730   40.573   1.1769 -1.778580 1.465364 
1 1 1   11   15   20 o   25.900   0.6537  665.940   32.100  648.766   39.308  700.319   55.615   25.425   0.7730   26.375   1.0543 -0.9502525 1.307323 
1 1 1   11   15   21 o   28.489   0.6597  797.652   35.943  755.794   44.212  879.248   61.727   27.433   0.8058   29.545   1.0446 -2.112650 1.319315 
1 1 1   11   15   22 o   21.696   0.5377  472.921   23.293  464.270   33.752  480.787   32.185   21.503   0.7848   21.888   0.7352 -0.3845806 1.075398 
1 1 1   11   15   23 o   20.424   0.5424  418.005   22.132  437.492   32.246  400.649   30.431   20.872   0.7725   19.975   0.7617 0.8970070 1.084875 
1 1 1   11   15   24 o   13.463   0.5930  182.156   15.961  188.254   22.973  176.465   22.192   13.681   0.8396   13.246   0.8377 0.4350863 1.186051 
1 1 1   11   15   25 o   26.719   0.5404  717.184   28.870  696.603   40.670  738.089   40.988   26.332   0.7723   27.107   0.7560 -0.7753735 1.080739 
1 1 1   11   15   26 o   33.286   0.5700  1114.36   37.935  1076.80   53.474  1152.42   53.825   32.718   0.8172   33.853   0.7950 -1.134613 1.140083 
1 1 1   11   15   27 o   22.113   0.5417  492.299   23.927  462.610   33.814  522.072   33.862   21.441   0.7885   22.785   0.7431 -1.344311 1.083472 
1 1 1   11   15   28 o   14.188   0.6046  203.916   17.060  183.059   24.464  223.657   23.801   13.471   0.9081   14.904   0.7985 -1.433741 1.209171 
1 1 1   11   15   29 o   18.025   0.5623  328.283   20.202  308.174   29.192  346.764   27.985   17.488   0.8346   18.563   0.7538 -1.075699 1.124640 
1 1 1   11   15   30 o   7.4210   0.9826   57.723   13.998   61.306   20.884   54.799   18.863   7.6265   1.4214   7.2154   1.3569 0.4111676 1.965138 
1 1 1   11   15   31 o   23.544   0.6233  547.755   25.559  535.939   29.460  583.718   51.395   23.093   0.6378   23.994   1.0710 -0.9003944 1.246565 
1 1 1   11   15   32 o   13.372   0.7169  168.183   18.413  135.677   22.537  233.452   31.935   11.575   0.9735   15.168   1.0527 -3.592512 1.433828 
1 1 1   11   15   33 o   11.367   0.7962  128.212   17.307  120.631   21.267  143.076   29.779   10.908   0.9748   11.826   1.2590 -0.9179392 1.592307 
1 1 1   11   15   34 o   14.316   0.7747  215.647   20.292  227.227   24.616  191.090   35.847   14.994   0.8208   13.638   1.3142 1.355904 1.549463 
1 1 1   11   15   35 o   7.6857   1.1090   58.462   15.766   46.988   19.130   82.757   27.837   6.6062   1.4841   8.7653   1.6484 -2.159131 2.218069 
1 1 1   11   15   36 o   9.3216   0.9084   85.914   16.284   76.684   20.016  103.975   28.001   8.6413   1.1582   10.002   1.3998 -1.360623 1.816794 
1 1 1   11   15   37 o   11.936   0.7608  138.923   15.933  131.317   18.322  162.517   32.272   11.371   0.8057   12.501   1.2908 -1.129499 1.521601 
1 1 1   11   15   38 o   8.1700   0.9826   68.477   16.056   68.477   16.056   0.0000   0.0000   8.1700   0.9826  ?   ?       ?      ? 
1 1 1   11   15   39 o   15.011   0.8422  230.374   25.286  230.374   25.286   0.0000   0.0000   15.011   0.8422  ?   ?       ?      ? 
1 1 1   11   15   40 o   9.1860   1.1273   88.137   20.710   88.137   20.710   0.0000   0.0000   9.1860   1.1273  ?   ?       ?      ? 
1 1 1   11   15   41 o   10.296   1.0078  110.387   20.754  110.387   20.754   0.0000   0.0000   10.296   1.0078  ?   ?       ?      ? 
1 1 1   11   15   42 o   3.5806   1.4662   7.6831   16.723   7.6831   16.723   0.0000   0.0000   3.5806   1.4662  ?   ?       ?      ? 
1 1 1   11   15   43 o   4.5200   1.1078   11.865   13.655  -6.7074   16.972   45.956   22.994   2.9153   1.3266   6.1248   1.7745 -3.209497 2.215602 
1 1 1   11   15   44 o   4.5291   1.1897   20.387   13.836   14.384   17.039   32.002   23.704   3.9185   1.5203   5.1396   1.8305 -1.221134 2.379464 
1 1 1   11   15   45 o   5.2353   1.0862   33.734   12.221   38.008   16.950   29.106   17.638   5.5910   1.4891   4.8796   1.5818 0.7113543 2.172455 
1 1 1   11   15   46 o   6.1948   1.0232   47.172   12.457   49.836   17.321   44.317   17.928   6.4286   1.3878   5.9611   1.5038 0.4675455 2.046350 
1 1 1   11   16    0 o   33.529   0.6509  1119.46   41.366  1145.76   71.299  1106.12   50.788   33.817   1.0542   33.242   0.7639 0.5749969 1.301882 
1 1 1   11   16    1 o  129.804   1.7905 17121.07  437.005 16785.26  756.346 17289.36  535.422  128.594   2.9408  131.014   2.0434 -2.419876 3.581036 
1 1 1   11   16    2 o   52.541   0.8393  2746.11   83.410  2832.62  144.622  2702.99  102.102   53.136   1.3609   51.946   0.9828 1.189587 1.678636 
1 1 1   11   16    3 o   26.952   0.6166  717.307   31.405  758.103   54.858  697.420   38.302   27.509   0.9971   26.396   0.7255 1.112713 1.233124 
1 1 1   11   16    4 o   82.045   1.1845  6773.67  183.158  6749.19  317.093  6785.93  224.374   81.859   1.9368   82.230   1.3643 -0.3707733 2.369094 
1 1 1   11   16    5 f   72.030   0.8735  5204.73  125.806  5347.53  178.341  5063.29  177.495   73.016   1.2212   71.044   1.2492 1.971977 1.746972 
1 1 1   11   16    6 o   24.872   0.6238  606.498   29.033  656.643   51.989  583.773   34.999   25.597   1.0155   24.148   0.7247 1.449047 1.247586 
1 1 1   11   16    7 o   35.598   0.6878  1249.16   46.149  1331.11   81.201  1210.07   56.087   36.435   1.1143   34.761   0.8067 1.673721 1.375699 
1 1 1   11   16    8 o   40.928   0.7422  1665.66   57.153  1719.00  100.172  1639.92   69.592   41.394   1.2100   40.463   0.8600 0.9308739 1.484454 
1 1 1   11   16    9 o   69.175   1.2009  4817.44  166.141  4844.16  235.868  4791.13  234.058   69.365   1.7002   68.986   1.6964 0.3796616 2.401775 
1 1 1   11   16   10 o   41.379   0.8630  1718.41   71.415  1747.30  101.479  1690.06  100.519   41.724   1.2161   41.033   1.2248 0.6901207 1.726008 
1 1 1   11   16   11 o   75.203   1.2871  5705.38  193.521  5550.79  274.283  5858.63  273.082   74.178   1.8488   76.228   1.7912 -2.049522 2.574219 
1 1 1   11   16   12 o   38.971   0.8394  1521.60   65.428   0.0000   0.0000  1521.60   65.428  ?   ?    38.971   0.8394      ?      ? 
1 1 1   11   16   13 o   14.354   0.7647  206.409   21.954   0.0000   0.0000  206.409   21.954  ?   ?    14.354   0.7647      ?      ? 
1 1 1   11   16   14 o   32.875   0.7950  1083.33   52.270   0.0000   0.0000  1083.33   52.270  ?   ?    32.875   0.7950      ?      ? 
1 1 1   11   16   15 o   7.1394   1.0977   51.218   15.674   0.0000   0.0000   51.218   15.674  ?   ?    7.1394   1.0977      ?      ? 
1 1 1   11   16   16 o   11.571   0.7046  135.651   15.526  130.529   26.074  138.465   19.326   11.392   1.1444   11.750   0.8224 -0.3574619 1.409234 
1 1 1   11   16   17 o   17.387   0.6665  301.513   21.652  309.653   38.409  297.721   26.215   17.545   1.0946   17.230   0.7607 0.3150597 1.332984 
1 1 1   11   16   18 o   32.374   0.6860  1045.40   41.945  1029.03   51.274  1078.51   72.927   32.021   0.8006   32.727   1.1142 -0.7059593 1.372004 
1 1 1   11   16   19 o   27.127   0.6545  731.069   33.681  713.083   41.277  766.903   58.263   26.655   0.7743   27.599   1.0555 -0.9443226 1.309066 
1 1 1   11   16   20 f   5.0850   1.1795   23.898   13.154   20.711   15.956   30.661   23.243   4.6021   1.5052   5.5678   1.8164 -0.9657116 2.359008 
1 1 1   11   16   21 o   8.0707   0.9853   62.038   15.028   48.468   18.493   88.430   25.789   6.7959   1.4069   9.3454   1.3798 -2.549536 1.970555 
1 1 1   11   16   22 o   30.149   0.5545  912.738   33.431  924.190   47.861  901.826   46.718   30.333   0.7889   29.965   0.7795 0.3676834 1.109085 
1 1 1   11   16   23 o   7.7333   0.8808   65.974   12.333   46.705   19.708   78.377   15.812   6.6428   1.5168   8.8238   0.8960 -2.181027 1.761636 
1 1 1   11   16   24 o   17.580   0.5352  309.954   18.797  331.281   27.141  290.298   26.057   18.161   0.7472   16.999   0.7664 1.162395 1.070416 
1 1 1   11   16   25 o   19.182   0.5458  371.065   20.831  327.247   29.432  415.047   29.487   18.038   0.8158   20.327   0.7253 -2.288372 1.091645 
1 1 1   11   16   26 o   16.422   0.5565  271.696   18.245  253.294   25.806  290.087   25.798   15.862   0.8135   16.983   0.7596 -1.120237 1.112937 
1 1 1   11   16   27 o   15.044   0.5831  229.385   17.395  196.455   24.709  261.743   24.494   13.959   0.8851   16.129   0.7593 -2.170850 1.166158 
1 1 1   11   16   28 o   15.413   0.5935  240.425   18.212  224.877   26.486  254.367   25.082   14.931   0.8869   15.894   0.7890 -0.9631310 1.187092 
1 1 1   11   16   29 o   21.746   0.5491  476.621   23.850  463.705   34.310  488.697   33.175   21.456   0.7996   22.035   0.7528 -0.5796700 1.098161 
1 1 1   11   16   30 o   4.4752   1.1253   10.785   12.270   1.6437   14.447   34.457   23.247   3.1811   1.3376   5.7693   1.8100 -2.588172 2.250630 
1 1 1   11   16   31 f   5.5901   1.1365   33.834   12.967   36.757   15.539   27.131   23.533   5.8796   1.3499   5.3007   1.8287 0.5788717 2.272984 
1 1 1   11   16   32 f   14.872   0.7141  217.435   20.262  202.726   24.791  247.031   35.166   14.163   0.8752   15.580   1.1285 -1.417048 1.428141 
1 1 1   11   16   33 o   5.9809   1.2027   37.839   14.670   36.454   18.378   40.271   24.355   5.8264   1.5501   6.1354   1.8393 -0.3090200 2.405336 
1 1 1   11   16   34 o   14.160   0.7356  203.169   19.738  201.036   24.259  207.348   33.952   14.091   0.8608   14.229   1.1931 -0.1384516 1.471200 
1 1 1   11   16   35 o   12.195   0.9194  151.095   22.423  151.095   22.423   0.0000   0.0000   12.195   0.9194  ?   ?       ?      ? 
1 1 1   11   16   36 o   16.895   0.8037  289.695   27.158  289.695   27.158   0.0000   0.0000   16.895   0.8037  ?   ?       ?      ? 
1 1 1   11   16   37 o   8.8648   0.9062   80.240   16.067   80.240   16.067   0.0000   0.0000   8.8648   0.9062  ?   ?       ?      ? 
1 1 1   11   16   38 o   7.0146   1.1134   51.043   15.621   51.043   15.621   0.0000   0.0000   7.0146   1.1134  ?   ?       ?      ? 
1 1 1   11   16   39 o   2.5402   1.1635  -8.1441   13.334  -8.1441   13.334   0.0000   0.0000   2.5402   1.1635  ?   ?       ?      ? 
1 1 1   11   16   40 o   4.3698   1.1819   16.935   13.974   18.878   16.982   12.858   24.595   4.3519   1.5494   4.3877   1.7853 -0.3582048E-01 2.363864 
1 1 1   11   16   41 o   9.2386   0.9062   90.636   15.993   88.141   19.802   95.318   27.123   9.1494   1.0821   9.3278   1.4539 -0.1783962 1.812411 
1 1 1   11   16   42 o   5.8797   1.5242   40.489   18.073   40.489   18.073   0.0000   0.0000   5.8797   1.5242  ?   ?       ?      ? 
1 1 1   11   16   43 o   9.0082   0.9468   82.555   15.878   58.983   19.455  129.576   27.477   7.1618   1.4084   10.855   1.2657 -3.692780 1.893550 
1 1 1   11   16   44 o   7.8460   1.0480   70.651   15.340   66.469   18.885   78.761   26.298   7.7321   1.2212   7.9599   1.7034 -0.2278070 2.095925 
1 1 1   11   16   45 o   5.0629   1.0808   31.749   12.207   40.602   17.340   23.050   17.188   5.7291   1.4968   4.3966   1.5595 1.332524 2.161586 
1 1 1   11   17    0 o   53.110   0.6887  2826.58   73.134  2904.74  103.603  2748.96  103.251   53.843   0.9621   52.377   0.9857 1.466175 1.377363 
1 1 1   11   17    1 o   26.274   0.6180  683.174   30.345  714.515   54.047  668.746   36.671   26.701   1.0121   25.846   0.7094 0.8549919 1.235940 
1 1 1   11   17    2 o   74.436   1.2568  5559.57  187.095   0.0000   0.0000  5559.57  187.095  ?   ?    74.436   1.2568      ?      ? 
1 1 1   11   17    3 o   22.186   0.6889  492.716   30.569   0.0000   0.0000  492.716   30.569  ?   ?    22.186   0.6889      ?      ? 
1 1 1   11   17    4 o   34.763   0.7791  1210.05   54.170   0.0000   0.0000  1210.05   54.170  ?   ?    34.763   0.7791      ?      ? 
1 1 1   11   17    5 o   37.976   0.8135  1444.29   61.788   0.0000   0.0000  1444.29   61.788  ?   ?    37.976   0.8135      ?      ? 
1 1 1   11   17    6 o   19.070   0.6996  364.065   26.681   0.0000   0.0000  364.065   26.681  ?   ?    19.070   0.6996      ?      ? 
1 1 1   11   17    7 o   35.065   0.7920  1231.42   55.542   0.0000   0.0000  1231.42   55.542  ?   ?    35.065   0.7920      ?      ? 
1 1 1   11   17    8 o   27.413   1.0160  753.456   55.703   0.0000   0.0000  753.456   55.703  ?   ?    27.413   1.0160      ?      ? 
1 1 1   11   17    9 o   34.192   0.7898  1171.99   53.989  1203.03   77.742  1143.07   75.033   34.629   1.1225   33.756   1.1114 0.8728142 1.579642 
1 1 1   11   17   10 o   26.450   0.6469  708.767   32.551  726.655   40.518  676.206   54.665   26.936   0.7521   25.965   1.0527 0.9709015 1.293748 
1 1 1   11   17   11 o   61.952   0.9605  3862.55  112.458  3867.11  138.137  3853.58  193.655   62.065   1.1128   61.839   1.5658 0.2264862 1.920982 
1 1 1   11   17   12 o   11.467   0.7254  129.591   15.396  138.348   28.048  125.815   18.419   11.731   1.1955   11.203   0.8221 0.5284090 1.450835 
1 1 1   11   17   13 o   43.722   0.8875  1917.60   77.608   0.0000   0.0000  1917.60   77.608  ?   ?    43.722   0.8875      ?      ? 
1 1 1   11   17   14 o   28.135   0.7584  793.514   42.678   0.0000   0.0000  793.514   42.678  ?   ?    28.135   0.7584      ?      ? 
1 1 1   11   17   15 o   32.366   0.6965  1071.00   42.217  997.605   72.679  1108.37   51.863   31.487   1.1541   33.245   0.7800 -1.757690 1.392965 
1 1 1   11   17   16 o   16.943   0.6457  292.460   20.620  275.591   35.169  301.297   25.455   16.552   1.0624   17.333   0.7343 -0.7814770 1.291426 
1 1 1   11   17   17 o   12.377   0.7221  150.468   16.464  163.512   30.364  145.036   19.595   12.735   1.1922   12.020   0.8151 0.7148647 1.444172 
1 1 1   11   17   18 o   21.385   0.7655  462.043   32.561  404.819   45.875  520.140   46.224   20.038   1.1447   22.733   1.0167 -2.695107 1.531020 
1 1 1   11   17   19 o   23.433   0.6392  537.481   28.525  506.746   34.882  599.532   49.563   22.465   0.7763   24.401   1.0156 -1.935225 1.278349 
1 1 1   11   17   20 o   10.939   0.7645  112.226   16.075   91.439   19.690  153.763   27.835   9.5290   1.0332   12.349   1.1270 -2.819658 1.528944 
1 1 1   11   17   21 o   9.8787   1.0738  122.502   17.167  156.597   21.128   56.264   29.449   12.481   0.8464   7.2763   1.9737 5.204821 2.147500 
1 1 1   11   17   22 o   19.423   0.6728  381.089   24.772  383.250   30.564  376.951   42.292   19.527   0.7826   19.319   1.0946 0.2080765 1.345586 
1 1 1   11   17   23 o   11.695   0.6244  138.109   14.462  133.867   21.854  141.414   19.289   11.530   0.9477   11.861   0.8131 -0.3315039 1.248765 
1 1 1   11   17   24 o   18.870   0.5316  357.492   20.052  369.322   28.911  346.527   27.835   19.171   0.7541   18.570   0.7495 0.6004963 1.063146 
1 1 1   11   17   25 o   18.134   0.5468  331.434   19.785  307.404   28.098  355.063   27.862   17.476   0.8039   18.791   0.7414 -1.315046 1.093575 
1 1 1   11   17   26 o   24.739   0.5372  616.072   26.560  588.397   37.589  643.669   37.536   24.180   0.7773   25.297   0.7419 -1.117331 1.074493 
1 1 1   11   17   27 o   39.933   0.6134  1608.11   48.982  1571.82   69.339  1644.27   69.204   39.479   0.8782   40.387   0.8568 -0.9077110 1.226877 
1 1 1   11   17   28 f   23.047   0.6564  531.142   29.032  518.219   36.076  554.894   48.908   22.683   0.7952   23.412   1.0445 -0.7285233 1.312783 
1 1 1   11   17   29 o   14.971   0.6666  222.007   17.747  216.880   20.686  236.301   34.539   14.684   0.7044   15.257   1.1319 -0.5734100 1.333153 
1 1 1   11   17   30 o   12.596   0.6928  148.424   15.816  133.682   18.397  190.202   30.969   11.514   0.7989   13.678   1.1321 -2.163386 1.385568 
1 1 1   11   17   31 o   16.487   0.8427  274.434   27.786  274.434   27.786   0.0000   0.0000   16.487   0.8427  ?   ?       ?      ? 
1 1 1   11   17   32 o   13.337   0.8751  179.973   23.342  179.973   23.342   0.0000   0.0000   13.337   0.8751  ?   ?       ?      ? 
1 1 1   11   17   33 o   16.813   0.8108  285.737   27.262  285.737   27.262   0.0000   0.0000   16.813   0.8108  ?   ?       ?      ? 
1 1 1   11   17   34 o   11.587   0.9320  136.389   21.598  136.389   21.598   0.0000   0.0000   11.587   0.9320  ?   ?       ?      ? 
1 1 1   11   17   35 o   3.2879   1.4140  -0.0969   16.780  -0.0969   16.780   0.0000   0.0000   3.2879   1.4140  ?   ?       ?      ? 
1 1 1   11   17   36 o   6.1458   1.4980   41.364   18.245   41.364   18.245   0.0000   0.0000   6.1458   1.4980  ?   ?       ?      ? 
1 1 1   11   17   37 o   4.9892   1.1320   27.578   12.497   31.776   14.411   14.850   25.097   5.3988   1.3408   4.5797   1.8242 0.8190789 2.263944 
1 1 1   11   17   38 o   8.4806   0.8795   70.871   13.362   65.505   15.503   86.374   26.352   7.9731   0.9722   8.9880   1.4660 -1.014900 1.759042 
1 1 1   11   17   39 o   8.3802   1.0103   79.249   13.799   81.967   15.883   70.881   27.866   8.9265   0.8897   7.8338   1.8142 1.092628 2.020633 
1 1 1   11   17   40 o   9.8735   0.8692  102.842   16.380  100.849   20.290  106.572   27.754   9.8242   1.0327   9.9228   1.3985 -0.9858418E-01 1.738469 
1 1 1   11   17   41 o   12.428   0.8249  171.230   18.812  182.271   23.045  149.176   32.570   13.236   0.8705   11.620   1.4014 1.615687 1.649811 
1 1 1   11   17   42 o   11.878   0.7773  142.133   17.693  121.422   21.586  184.530   30.885   10.701   1.0086   13.054   1.1830 -2.352401 1.554543 
1 1 1   11   17   43 o   3.4430   1.0155   4.1562   12.803   15.843   15.649 -19.5025   22.266   3.9446   1.4742   2.9415   1.3970 1.003141 2.031007 
1 1 1   11   17   44 o   3.7492   1.1030   10.203   13.075   9.3791   16.026   11.843   22.610   3.5193   1.4376   3.9790   1.6733 -0.4596424 2.206009 
1 1 1   11   18    0 o   70.500   1.0373  4951.20  138.062  5128.00  240.476  4864.27  168.621   71.375   1.6846   69.626   1.2109 1.749115 2.074654 
1 1 1   11   18    1 o   21.585   0.6049  466.242   24.137  467.930   43.435  465.488   29.032   21.606   1.0052   21.564   0.6732 0.4228020E-01 1.209753 
1 1 1   11   18    2 o   40.816   0.7112  1627.91   54.790  1795.70   96.832  1548.89   66.451   42.309   1.1443   39.322   0.8450 2.986866 1.422488 
1 1 1   11   18    3 o   42.528   0.7250  1759.54   58.318  1976.84  102.987  1656.97   70.755   44.388   1.1601   40.668   0.8699 3.720032 1.450004 
1 1 1   11   18    4 o   42.712   0.6123  1827.49   52.303  1852.50   74.557  1803.26   73.391   43.000   0.8669   42.425   0.8650 0.5751839 1.224645 
1 1 1   11   18    5 o   17.502   0.5062  305.530   17.675  337.248   25.847  277.670   24.224   18.353   0.7042   16.652   0.7273 1.700500 1.012366 
1 1 1   11   18    6 o   43.146   0.6210  1864.87   53.547  1966.93   76.408  1766.37   75.065   44.308   0.8622   41.985   0.8939 2.322586 1.242016 
1 1 1   11   18    7 o   66.112   1.0067  4398.20  125.075  4383.27  217.782  4405.55  152.784   65.967   1.6507   66.257   1.1530 -0.2898026 2.013470 
1 1 1   11   18    8 o   28.910   0.7448  838.337   43.020  841.427   62.339  835.528   59.443   28.958   1.0763   28.861   1.0298 0.9757233E-01 1.489648 
1 1 1   11   18    9 o   7.3263   1.0855   55.147   15.286   64.164   23.514   48.547   20.116   7.8435   1.5539   6.8092   1.5161 1.034370 2.170997 
1 1 1   11   18   10 o   44.778   0.8985  2016.47   80.371  2154.65  114.991  1884.50  112.378   46.283   1.2423   43.273   1.2985 3.010189 1.797009 
1 1 1   11   18   11 o   43.137   0.8853  1872.18   76.272  2005.81  108.895  1743.49  106.864   44.655   1.2193   41.619   1.2838 3.035557 1.770564 
1 1 1   11   18   12 o   22.858   0.6336  522.477   27.043  529.136   47.876  519.358   32.772   22.951   1.0430   22.765   0.7198 0.1859665 1.267276 
1 1 1   11   18   13 o   30.033   0.7574  904.316   45.493   0.0000   0.0000  904.316   45.493  ?   ?    30.033   0.7574      ?      ? 
1 1 1   11   18   14 o   42.287   0.8748  1795.17   73.984   0.0000   0.0000  1795.17   73.984  ?   ?    42.287   0.8748      ?      ? 
1 1 1   11   18   15 o   14.319   0.7819  205.735   22.391   0.0000   0.0000  205.735   22.391  ?   ?    14.319   0.7819      ?      ? 
1 1 1   11   18   16 o   10.057   0.8250  104.195   15.340   95.998   26.950  108.124   18.658   9.7416   1.3832   10.373   0.8994 -0.6312943 1.649901 
1 1 1   11   18   17 o   6.9835   1.0273   52.285   12.715   45.834   24.147   54.760   14.957   6.5918   1.7868   7.3752   1.0140 -0.7833304 2.054523 
1 1 1   11   18   18 o   39.420   0.7338  1545.71   54.678  1624.36   95.292  1507.11   66.762   40.115   1.1877   38.725   0.8620 1.389305 1.467568 
1 1 1   11   18   19 o   15.461   0.6765  240.613   19.764  240.854   24.274  240.138   34.043   15.488   0.7836   15.434   1.1029 0.5399513E-01 1.352952 
1 1 1   11   18   20 o   13.051   0.7403  177.497   17.903  188.546   21.976  155.692   30.873   13.698   0.8022   12.405   1.2444 1.292993 1.480544 
1 1 1   11   18   21 o   23.281   0.6571  553.036   28.778  567.701   35.425  524.574   49.350   23.771   0.7451   22.791   1.0827 0.9796543 1.314297 
1 1 1   11   18   22 o   27.428   0.6623  756.060   34.611  752.969   42.838  761.871   58.738   27.375   0.7824   27.481   1.0687 -0.1051922 1.324519 
1 1 1   11   18   23 f   20.112   0.5372  406.310   21.580  411.254   31.420  401.895   29.690   20.225   0.7768   19.998   0.7423 0.2267876 1.074432 
1 1 1   11   18   24 o   6.1541   0.9566   40.290   11.405   37.331   17.085   42.668   15.318   5.9315   1.4519   6.3766   1.2458 -0.4451122 1.913125 
1 1 1   11   18   25 o   12.377   0.6546  154.139   16.123  150.419   21.641  158.780   24.172   12.214   0.8859   12.539   0.9638 -0.3253965 1.309129 
1 1 1   11   18   26 o   21.922   0.6548  481.793   27.072  475.240   33.066  495.116   47.146   21.731   0.7608   22.114   1.0660 -0.3825588 1.309642 
1 1 1   11   18   27 o   18.674   0.6251  345.097   20.255  338.475   23.314  365.478   40.903   18.356   0.6351   18.993   1.0768 -0.6373043 1.250116 
1 1 1   11   18   28 o   4.6824   1.4476   22.464   14.932   22.464   14.932   0.0000   0.0000   4.6824   1.4476  ?   ?       ?      ? 
1 1 1   11   18   29 o   9.4554   0.9113   90.364   17.234   90.364   17.234   0.0000   0.0000   9.4554   0.9113  ?   ?       ?      ? 
1 1 1   11   18   30 o   20.109   0.6409  406.588   25.775  406.588   25.775   0.0000   0.0000   20.109   0.6409  ?   ?       ?      ? 
1 1 1   11   18   31 o   6.2698   1.5265   42.261   18.962   42.261   18.962   0.0000   0.0000   6.2698   1.5265  ?   ?       ?      ? 
1 1 1   11   18   32 f   20.458   0.7793  422.651   31.885  422.651   31.885   0.0000   0.0000   20.458   0.7793  ?   ?       ?      ? 
1 1 1   11   18   33 o   18.670   0.6934  355.907   24.340  358.536   29.814  350.652   42.150   18.829   0.7917   18.511   1.1385 0.3179550 1.386702 
1 1 1   11   18   34 o   14.168   0.7719  213.509   20.041  227.434   24.438  184.913   35.020   14.977   0.8158   13.360   1.3106 1.616852 1.543802 
1 1 1   11   18   35 o   4.1693   1.1498   12.258   14.241   19.873   17.578  -2.2836   24.291   4.5170   1.5792   3.8215   1.6717 0.6955132 2.299692 
1 1 1   11   18   36 o   12.678   0.7091  160.974   15.821  156.501   18.327  174.052   31.339   12.419   0.7379   12.938   1.2111 -0.5194540 1.418185 
1 1 1   11   18   37 o   10.545   0.7540  108.390   14.372  100.055   16.758  131.569   27.944   9.8913   0.8471   11.198   1.2477 -1.307124 1.508067 
1 1 1   11   18   38 o   6.6916   1.0888   52.859   13.131   57.121   15.202   40.332   26.062   7.4234   1.0239   5.9597   1.9218 1.463725 2.177589 
1 1 1   11   18   39 o   14.136   0.7123  211.152   17.067  214.279   19.635  201.487   34.517   14.506   0.6768   13.767   1.2536 0.7383804 1.424626 
1 1 1   11   18   40 o   8.7392   0.9613   77.347   15.774   57.152   19.459  116.052   26.939   7.1236   1.4157   10.355   1.3008 -3.231358 1.922533 
1 1 1   11   18   41 o   21.455   0.6872  488.042   27.504  493.528   33.554  476.809   48.014   21.848   0.7679   21.062   1.1398 0.7854156 1.374358 
1 1 1   11   18   42 o   5.1707   1.2098   31.660   14.146   30.361   17.577   34.048   23.834   5.0554   1.5719   5.2860   1.8394 -0.2305479 2.419540 
1 1 1   11   18   43 o   5.6073   1.1747   41.330   14.482   47.549   17.669   28.604   25.276   6.3224   1.4307   4.8923   1.8635 1.430106 2.349377 
1 1 1   11   18   44 f   10.286   0.8511  110.563   16.723   90.191   20.297  153.620   29.508   8.9952   1.1282   11.576   1.2745 -2.581131 1.702148 
1 1 1   11   19    0 o   38.291   0.5695  1468.77   43.611  1462.74   62.066  1474.64   61.292   38.213   0.8121   38.369   0.7987 -0.1561661 1.139051 
1 1 1   11   19    1 o   17.730   0.4788  314.466   16.960  320.207   24.640  309.296   23.380   17.883   0.6889   17.577   0.6651 0.3065815 0.9575607 
1 1 1   11   19    2 o   12.562   0.5151  157.030   12.893  169.480   19.286  146.969   17.337   13.009   0.7413   12.115   0.7155 0.8941355 1.030271 
1 1 1   11   19    3 o   24.843   0.5018  617.330   24.916  637.686   36.047  598.706   34.479   25.235   0.7142   24.452   0.7050 0.7829933 1.003590 
1 1 1   11   19    4 o   57.902   0.7379  3363.80   85.370  3555.92  121.382  3175.74  120.091   59.543   1.0193   56.262   1.0673 3.281055 1.475797 
1 1 1   11   19    5 o   45.499   0.6355  2075.58   57.730  2237.59   82.385  1919.29   80.918   47.247   0.8719   43.751   0.9248 3.495789 1.270955 
1 1 1   11   19    6 o   57.287   0.7375  3293.94   84.499  3323.27  120.255  3265.32  118.760   57.539   1.0450   57.036   1.0411 0.5030251 1.475094 
1 1 1   11   19    7 o   7.5752   0.7002   57.808   10.478   56.172   16.006   59.035   13.861   7.4787   1.0701   7.6716   0.9034 -0.1929107 1.400433 
1 1 1   11   19    8 o   25.168   0.6185  636.188   29.959  638.557   37.606  632.074   49.566   25.242   0.7449   25.093   0.9876 0.1490574 1.237048 
1 1 1   11   19    9 o   20.832   0.6211  442.355   24.748  461.128   31.156  410.257   40.740   21.451   0.7262   20.213   1.0078 1.237761 1.242158 
1 1 1   11   19   10 o   18.726   0.6166  353.094   22.150  356.394   27.727  347.275   36.824   18.857   0.7352   18.596   0.9901 0.2603359 1.233205 
1 1 1   11   19   11 o   8.6573   0.9226   75.745   15.902   73.089   23.384   78.030   21.689   8.5121   1.3736   8.8026   1.2320 -0.2905016 1.845102 
1 1 1   11   19   12 o   16.330   0.6355  262.510   19.361  282.230   34.805  253.674   23.298   16.754   1.0387   15.905   0.7324 0.8482857 1.270967 
1 1 1   11   19   13 o   5.2550   1.2787   28.972   13.311   0.0000   0.0000   28.972   13.311  ?   ?    5.2550   1.2787      ?      ? 
1 1 1   11   19   14 f   11.232   0.8459  126.701   19.002   0.0000   0.0000  126.701   19.002  ?   ?    11.232   0.8459      ?      ? 
1 1 1   11   19   15 o   36.316   0.8150  1324.48   59.193   0.0000   0.0000  1324.48   59.193  ?   ?    36.316   0.8150      ?      ? 
1 1 1   11   19   16 o   30.444   0.7698  930.553   46.870   0.0000   0.0000  930.553   46.870  ?   ?    30.444   0.7698      ?      ? 
1 1 1   11   19   17 o   34.816   0.8076  1217.33   56.233   0.0000   0.0000  1217.33   56.233  ?   ?    34.816   0.8076      ?      ? 
1 1 1   11   19   18 o   27.189   0.7497  742.149   40.769   0.0000   0.0000  742.149   40.769  ?   ?    27.189   0.7497      ?      ? 
1 1 1   11   19   19 o   23.231   0.7474  544.437   34.722  550.682   49.500  538.388   48.719   23.362   1.0594   23.100   1.0545 0.2612858 1.494787 
1 1 1   11   19   20 o   24.729   0.7544  617.427   37.298  599.251   52.687  635.686   52.808   24.361   1.0814   25.097   1.0521 -0.7361469 1.508721 
1 1 1   11   19   21 o   12.650   0.8566  161.932   21.605  145.635   30.239  178.927   30.879   11.994   1.2606   13.307   1.1603 -1.312860 1.713278 
1 1 1   11   19   22 o   17.595   0.6984  324.069   22.912  348.878   28.402  277.840   38.770   18.627   0.7624   16.562   1.1705 2.065393 1.396840 
1 1 1   11   19   23 o   24.217   0.5391  590.057   26.102  584.160   37.335  595.694   36.506   24.096   0.7747   24.338   0.7500 -0.2413368 1.078271 
1 1 1   11   19   24 o   43.587   0.7644  1889.48   63.477  1815.70   77.946  2034.77  109.377   42.421   0.9187   44.754   1.2220 -2.332993 1.528826 
1 1 1   11   19   25 o   17.367   0.6822  307.116   22.211  311.828   27.176  297.637   38.546   17.601   0.7720   17.133   1.1249 0.4678173 1.364324 
1 1 1   11   19   26 f   23.539   0.6198  556.496   29.178  556.496   29.178   0.0000   0.0000   23.539   0.6198  ?   ?       ?      ? 
1 1 1   11   19   27 o   22.338   0.6268  501.310   28.006  501.310   28.006   0.0000   0.0000   22.338   0.6268  ?   ?       ?      ? 
1 1 1   11   19   28 o   3.4116   1.3739   5.7048   14.402   5.7048   14.402   0.0000   0.0000   3.4116   1.3739  ?   ?       ?      ? 
1 1 1   11   19   29 o   15.253   0.6906  234.149   21.067  234.149   21.067   0.0000   0.0000   15.253   0.6906  ?   ?       ?      ? 
1 1 1   11   19   30 o   7.4408   0.9884   51.431   13.650   39.464   16.274   79.821   25.066   6.0813   1.3708   8.8002   1.4242 -2.718915 1.976724 
1 1 1   11   19   31 o   19.413   0.6820  384.996   24.879  389.988   30.496  375.063   43.018   19.653   0.7759   19.174   1.1218 0.4796486 1.363949 
1 1 1   11   19   32 o   4.4277   1.1787   15.881   13.668   15.981   16.792   15.685   23.531   4.2426   1.5370   4.6129   1.7874 -0.3702321 2.357395 
1 1 1   11   19   33 o   4.8306   1.1454   23.293   14.251   34.632   17.667   2.1765   24.110   5.6554   1.5265   4.0057   1.7080 1.649705 2.290741 
1 1 1   11   19   34 o   10.922   0.8391  122.170   17.312  119.854   21.181  126.833   30.050   10.825   0.9784   11.020   1.3634 -0.1952839 1.678123 
1 1 1   11   19   35 o   17.054   0.6805  289.198   21.920  272.489   26.582  324.707   38.751   16.366   0.8121   17.743   1.0920 -1.377298 1.360907 
1 1 1   11   19   36 o   3.3385   1.0321  -0.3436   11.764   0.0421   13.731  -1.4081   22.810   2.9705   1.2783   3.7065   1.6207 -0.7360787 2.064177 
1 1 1   11   19   37 o   5.6643   1.1005   28.386   12.353   16.915   14.505   58.670   23.569   4.1257   1.4350   7.2028   1.6688 -3.077092 2.200921 
1 1 1   11   19   38 o   9.1848   0.8188   84.833   13.699   79.589   16.114   98.498   26.014   8.7797   0.9177   9.5900   1.3563 -0.8102589 1.637606 
1 1 1   11   19   39 o   11.908   0.7499  148.958   15.283  148.936   17.602  149.026   30.806   12.059   0.7298   11.757   1.3102 0.3018246 1.499731 
1 1 1   11   19   40 o   4.3651   1.1635   15.829   13.655   7.4482   17.007   31.031   22.905   3.5637   1.4711   5.1665   1.8029 -1.602727 2.326955 
1 1 1   11   19   41 o   9.9037   0.8643  105.048   16.204  100.702   19.816  113.821   28.153   9.7283   1.0185   10.079   1.3966 -0.3506393 1.728529 
1 1 1   11   19   42 o   9.1147   0.9104   90.989   15.740   86.131   19.256  100.770   27.322   8.9037   1.0813   9.3257   1.4649 -0.4220057 1.820767 
1 1 1   11   19   43 o   7.0559   1.1136   67.427   15.183   79.069   18.532   43.652   26.483   8.4723   1.0937   5.6395   1.9402 2.832843 2.227247 
1 1 1   11   20    0 o   12.128   0.4993  146.613   12.080  160.062   17.811  135.157   16.439   12.640   0.7045   11.615   0.7077 1.025030 0.9985723 
1 1 1   11   20    1 o   20.190   0.4790  407.251   19.298  447.180   28.017  371.206   26.620   21.130   0.6630   19.250   0.6914 1.879757 0.9579428 
1 1 1   11   20    2 o   68.031   0.8281  4651.73  112.672  4727.66  160.225  4577.44  158.475   68.581   1.1681   67.481   1.1742 1.100159 1.656299 
1 1 1   11   20    3 o   31.261   0.5303  978.447   33.138  1016.34   47.687  943.060   46.083   31.846   0.7487   30.676   0.7511 1.169748 1.060553 
1 1 1   11   20    4 o   40.958   0.5963  1681.58   48.784  1801.05   69.786  1567.40   68.222   42.382   0.8233   39.533   0.8629 2.849762 1.192605 
1 1 1   11   20    5 o   19.945   0.4895  397.394   19.496  424.174   28.465  373.733   26.756   20.576   0.6917   19.314   0.6927 1.262165 0.9789121 
1 1 1   11   20    6 o   44.758   0.6317  2009.34   56.535  2041.77   80.825  1978.27   79.108   45.111   0.8958   44.405   0.8908 0.7062111 1.263326 
1 1 1   11   20    7 o   11.775   0.5539  137.505   12.944  164.210   19.355  115.899   17.410   12.799   0.7561   10.750   0.8097 2.048229 1.107860 
1 1 1   11   20    8 o   6.9527   0.9131   51.861   12.005   61.110   15.780   39.153   18.497   7.7991   1.0116   6.1063   1.5205 1.692817 1.826254 
1 1 1   11   20    9 o   21.468   0.6050  460.329   25.091  454.174   31.527  470.962   41.439   21.283   0.7407   21.653   0.9569 -0.3703499 1.210052 
1 1 1   11   20   10 o   28.969   0.6418  846.675   35.580  856.221   44.433  829.615   59.400   29.217   0.7604   28.722   1.0341 0.4947681 1.283553 
1 1 1   11   20   11 f   19.272   0.6296  375.460   22.349  366.936   40.200  379.273   26.887   19.096   1.0526   19.449   0.6912 -0.3529911 1.259274 
1 1 1   11   20   12 o   15.508   0.6410  239.485   18.466  247.669   33.166  235.808   22.231   15.685   1.0573   15.332   0.7250 0.3530760 1.281960 
1 1 1   11   20   13 o   25.808   0.6589  680.797   31.621  639.107   55.284  701.069   38.550   25.184   1.0976   26.433   0.7292 -1.249105 1.317773 
1 1 1   11   20   14 o   36.072   0.8137  1306.98   58.703   0.0000   0.0000  1306.98   58.703  ?   ?    36.072   0.8137      ?      ? 
1 1 1   11   20   15 o   20.404   0.6442  415.311   24.525  427.795   43.640  409.548   29.651   20.607   1.0589   20.202   0.7339 0.4057693 1.288309 
1 1 1   11   20   16 o   3.7139   1.0010   7.9704   11.468 -18.7196   21.642   18.392   13.523   3.1157   1.4467   4.3121   1.3837 -1.196452 2.001921 
1 1 1   11   20   17 o   7.8626   0.9635   59.300   14.250   78.833   25.053   49.958   17.326   8.8109   1.4217   6.9143   1.3007 1.896605 1.926904 
1 1 1   11   20   18 o   13.026   0.7181  171.598   17.641  169.811   30.432  172.503   21.650   12.956   1.1744   13.096   0.8266 -0.1402330 1.436140 
1 1 1   11   20   19 o   23.181   0.7554  544.080   34.837  481.136   49.310  606.807   49.224   21.825   1.1297   24.536   1.0031 -2.711031 1.510735 
1 1 1   11   20   20 o   18.184   0.7528  334.044   27.355  344.872   38.336  322.811   39.046   18.489   1.0367   17.880   1.0919 0.6096764 1.505676 
1 1 1   11   20   21 o   31.459   0.7980  1005.94   49.939  890.634   70.806  1120.08   70.444   29.634   1.1947   33.283   1.0583 -3.648771 1.595967 
1 1 1   11   20   22 o   12.990   0.8941  171.940   23.085  167.230   34.342  175.823   31.180   12.814   1.3400   13.166   1.1841 -0.3511610 1.788214 
1 1 1   11   20   23 o   15.282   0.8274  234.288   25.134  272.077   37.781  204.286   33.664   16.378   1.1534   14.186   1.1866 2.192117 1.654784 
1 1 1   11   20   24 o   3.9937   1.6517   5.2451   21.497   5.2451   21.497   0.0000   0.0000   3.9937   1.6517  ?   ?       ?      ? 
1 1 1   11   20   25 o   14.292   1.1333  207.257   32.394  207.257   32.394   0.0000   0.0000   14.292   1.1333  ?   ?       ?      ? 
1 1 1   11   20   26 o   5.9476   1.3781   36.896   18.839   43.579   22.614   21.737   34.059   6.3819   1.7289   5.5133   2.1465 0.8685684 2.756166 
1 1 1   11   20   27 f   11.495   1.0622  134.095   24.242  119.803   32.040  153.231   37.074   10.792   1.4844   12.197   1.5198 -1.404943 2.124456 
1 1 1   11   20   28 o   6.6579   1.4536   40.511   22.278   18.447   28.544   74.894   35.633   5.0646   1.9669   8.2513   2.1409 -3.186705 2.907243 
1 1 1   11   20   29 o   13.346   0.7933  171.560   17.485  164.324   19.602  199.735   38.679   12.762   0.7680   13.931   1.3882 -1.168884 1.586513 
1 1 1   11   20   30 o   4.9054   1.1817   22.870   14.756   33.768   19.427   8.0082   22.686   5.6255   1.6315   4.1854   1.7101 1.440127 2.363487 
1 1 1   11   20   31 o   7.3166   1.2449   58.657   18.010   54.895   25.838   62.212   25.118   7.0741   1.8168   7.5591   1.7023 -0.4850755 2.489717 
1 1 1   11   20   32 o   3.4275   1.0920  -9.3556   15.774  -9.7793   21.893  -8.8982   22.747   3.3753   1.5242   3.4798   1.5642 -0.1045656 2.184048 
1 1 1   11   20   33 o   13.347   0.7220  174.132   18.490  154.898   22.651  212.541   32.009   12.323   0.9190   14.370   1.1138 -2.046257 1.443992 
1 1 1   11   20   34 o   23.995   0.6730  588.474   30.181  586.966   36.678  591.636   53.111   24.046   0.7627   23.944   1.1091 0.1024227 1.345992 
1 1 1   11   20   35 o   8.5304   1.0140   79.531   15.696   81.913   19.245   74.799   27.124   8.8941   1.0819   8.1667   1.7152 0.7274179 2.027920 
1 1 1   11   20   36 o   13.102   0.7024  167.867   15.938  159.026   18.217  196.723   32.913   12.501   0.7286   13.702   1.2010 -1.201058 1.404740 
1 1 1   11   20   37 o   11.491   0.7603  139.758   14.830  141.755   17.074  133.625   29.925   11.791   0.7240   11.190   1.3371 0.6003504 1.520547 
1 1 1   11   20   38 o   7.3205   0.9938   57.057   12.646   54.699   14.704   63.756   24.787   7.2349   1.0162   7.4061   1.7082 -0.1712270 1.987651 
1 1 1   11   20   39 f   4.5889   1.1312   19.658   11.623   14.509   13.561   33.911   22.562   3.8194   1.3816   5.3585   1.7915 -1.539028 2.262379 
1 1 1   11   20   40 o   9.2813   0.8065   85.812   13.324   78.027   15.372  109.326   26.715   8.6307   0.8905   9.9319   1.3449 -1.301144 1.613028 
1 1 1   11   20   41 o   5.4532   1.1273   38.523   14.124   49.119   17.563   19.122   23.764   6.4838   1.3957   4.4226   1.7706 2.061202 2.254537 
1 1 1   11   20   42 o   6.9669   1.1003   55.241   14.525   42.863   17.938   78.817   24.756   5.9205   1.5101   8.0132   1.6007 -2.092772 2.200606 
1 1 1   11   20   43 o   3.3984   1.0465   4.9354   12.756   6.6906   15.382   1.0707   22.825   3.2905   1.3818   3.5063   1.5722 -0.2157428 2.093086 
1 1 1   11   21    0 o   45.525   0.6257  2079.04   56.963  2111.19   81.143  2047.81   79.986   45.872   0.8845   45.178   0.8852 0.6938896 1.251356 
1 1 1   11   21    1 o   41.211   0.5914  1702.71   48.736  1753.53   69.692  1654.08   68.180   41.813   0.8334   40.609   0.8395 1.203823 1.182890 
1 1 1   11   21    2 o   74.369   0.8926  5568.84  132.724  5764.81  188.678  5376.89  186.737   75.670   1.2467   73.067   1.2778 2.602730 1.785272 
1 1 1   11   21    3 o   15.460   0.4928  239.999   15.179  233.708   22.310  245.421   20.711   15.269   0.7306   15.651   0.6617 -0.3812923 0.9856508 
1 1 1   11   21    4 o   65.591   0.8074  4327.55  105.904  4428.39  150.641  4229.01  148.917   66.348   1.1352   64.833   1.1485 1.515305 1.614841 
1 1 1   11   21    5 o   74.528   0.8944  5596.92  133.292  5754.38  189.477  5442.65  187.545   75.571   1.2536   73.485   1.2761 2.085434 1.788843 
1 1 1   11   21    6 o   47.163   0.6507  2232.84   61.359  2299.06   87.889  2169.88   85.703   47.846   0.9185   46.481   0.9219 1.364449 1.301340 
1 1 1   11   21    7 o   33.489   0.5509  1123.27   36.851  1204.92   53.248  1048.21   51.053   34.657   0.7682   32.322   0.7898 2.335125 1.101754 
1 1 1   11   21    8 o   15.604   0.6087  245.846   18.410  250.091   23.428  238.994   29.768   15.790   0.7419   15.419   0.9653 0.3708906 1.217453 
1 1 1   11   21    9 o   34.414   0.6692  1177.82   44.294  1145.38   55.143  1236.81   74.364   33.777   0.8163   35.052   1.0608 -1.274822 1.338487 
1 1 1   11   21   10 o   31.184   0.6682  997.385   39.487  1043.78   49.255  913.929   66.060   32.249   0.7637   30.119   1.0967 2.130268 1.336344 
1 1 1   11   21   11 o   37.337   0.7113  1396.14   49.691  1423.81   87.750  1383.08   60.289   37.565   1.1680   37.109   0.8123 0.4558945 1.422672 
1 1 1   11   21   12 o   5.3340   0.9944   23.233   10.431   49.650   19.844   13.147   12.261   6.8665   1.4880   3.8015   1.3195 3.064967 1.988753 
1 1 1   11   21   13 o   20.686   0.6398  433.978   24.834  419.105   43.016  441.413   30.414   20.398   1.0544   20.974   0.7251 -0.5759640 1.279659 
1 1 1   11   21   14 o   11.698   0.7573  141.171   16.335  129.235   28.789  146.838   19.838   11.306   1.2732   12.090   0.8204 -0.7840099 1.514616 
1 1 1   11   21   15 o   19.221   0.6420  364.837   23.355  392.993   40.820  351.135   28.477   19.745   1.0337   18.698   0.7615 1.046852 1.283912 
1 1 1   11   21   16 o   23.423   0.7448  554.131   34.860  532.291   49.578  575.486   49.024   22.960   1.0796   23.885   1.0263 -0.9245052 1.489578 
1 1 1   11   21   17 o   11.888   0.8887  144.300   20.657  108.020   28.734  183.105   29.717   10.312   1.3933   13.465   1.1035 -3.153029 1.777385 
1 1 1   11   21   18 o   25.782   0.7543  670.888   38.880  657.771   55.447  683.575   54.534   25.530   1.0859   26.034   1.0474 -0.5042343 1.508699 
1 1 1   11   21   19 o   33.980   0.6816  1138.50   44.332  1079.23   54.587  1253.33   75.977   32.747   0.8335   35.213   1.0788 -2.466698 1.363278 
1 1 1   11   21   20 o   39.183   0.7255  1526.72   54.207  1471.84   66.673  1633.74   93.106   38.218   0.8723   40.148   1.1595 -1.929733 1.450996 
1 1 1   11   21   21 f   12.263   0.7233  141.905   17.099  114.740   21.052  194.578   29.314   10.657   0.9876   13.868   1.0569 -3.210897 1.446508 
1 1 1   11   21   22 o   28.788   0.6602  824.223   36.421  794.784   45.066  879.660   61.842   28.093   0.8021   29.482   1.0488 -1.389090 1.320338 
1 1 1   11   21   23 o   24.990   0.4863  626.192   23.974  618.232   31.326  637.444   37.245   24.809   0.6313   25.171   0.7398 -0.3617439 0.9726089 
1 1 1   11   21   24 o   24.506   0.6125  601.643   26.220  597.373   30.370  614.141   51.958   24.387   0.6227   24.625   1.0550 -0.2377014 1.225062 
1 1 1   11   21   25 o   16.059   0.6374  257.784   17.964  254.957   20.840  265.958   35.434   15.927   0.6543   16.192   1.0942 -0.2657690 1.274852 
1 1 1   11   21   26 o   22.505   0.7981  513.563   35.709  502.734   47.754  527.298   53.782   22.254   1.0729   22.755   1.1818 -0.5011139 1.596156 
1 1 1   11   21   27 o   6.9304   1.4804   50.764   21.889   46.811   28.157   56.802   34.801   6.6114   1.9767   7.2493   2.2044 -0.6379638 2.960831 
1 1 1   11   21   28 o   5.3989   1.4468   23.669   21.824   32.244   28.405   11.313   34.096   5.7467   2.0076   5.0512   2.0839 0.6955481 2.893619 
1 1 1   11   21   29 f   8.3855   1.3668   79.363   23.440  103.880   31.421   48.598   35.198   9.9951   1.5718   6.7759   2.2365 3.219165 2.733562 
1 1 1   11   21   30 o   7.5490   1.2420   67.395   22.902  112.522   29.257  -4.0015   36.801   10.427   1.4029   4.6705   2.0500 5.756932 2.484044 
1 1 1   11   21   31 o   12.526   0.9148  161.703   22.796  158.151   30.570  166.152   34.213   12.389   1.2337   12.662   1.3510 -0.2724924 1.829571 
1 1 1   11   21   32 f   9.6670   1.0147   97.864   19.606  101.685   28.327   94.351   27.163   9.8468   1.4384   9.4872   1.4315 0.3596258 2.029354 
1 1 1   11   21   33 o   4.5506   1.2152   13.357   16.242   31.513   23.575  -3.0446   22.407   5.4645   1.8312   3.6367   1.5978 1.827732 2.430339 
1 1 1   11   21   34 o   9.2576   1.1013   95.168   19.310  121.031   27.089   68.447   27.534   10.748   1.2601   7.7668   1.8066 2.981591 2.202694 
1 1 1   11   21   35 o   16.821   0.7909  294.382   26.599  288.723   37.021  300.419   38.242   16.658   1.1112   16.983   1.1259 -0.3253021 1.581868 
1 1 1   11   21   36 o   7.7176   0.9542   61.122   12.727   57.353   14.746   72.125   25.195   7.4397   0.9911   7.9956   1.6308 -0.5558729 1.908337 
1 1 1   11   21   37 o   7.5399   1.0250   69.826   12.758   76.757   14.757   49.317   25.385   8.6281   0.8552   6.4517   1.8632 2.176403 2.050040 
1 1 1   11   21   38 o   7.7569   1.0216   75.488   12.970   83.450   15.052   52.538   25.555   8.9689   0.8391   6.5450   1.8630 2.423917 2.043247 
1 1 1   11   21   39 o   3.1279   0.9756   0.0118   10.866   0.5948   12.765  -1.5231   20.710   2.8380   1.2269   3.4178   1.5173 -0.5798125 1.951238 
1 1 1   11   21   40 o   7.0422   1.0891   61.381   14.663   68.558   18.264   48.368   24.593   7.9318   1.1513   6.1526   1.8491 1.779183 2.178266 
1 1 1   11   21   41 o   6.7055   1.1288   54.201   14.413   50.996   17.872   60.163   24.378   6.5669   1.4033   6.8441   1.7683 -0.2771664 2.257502 
1 1 1   11   21   42 o   3.5699   1.0562   3.9167   12.468  -5.9103   15.362   22.883   21.342   2.7190   1.2467   4.4209   1.7053 -1.701908 2.112373 
1 1 1   11   22    0 o   10.790   0.5101  116.430   10.993  124.176   16.014  109.527   15.118   11.128   0.7195   10.451   0.7233 0.6771126 1.020204 
1 1 1   11   22    1 o   27.565   0.5008  761.982   27.585  758.950   39.820  764.780   38.249   27.510   0.7237   27.619   0.6924 -0.1087627 1.001628 
1 1 1   11   22    2 f   21.505   0.4853  464.574   20.815  449.519   30.283  478.057   28.658   21.172   0.7152   21.839   0.6561 -0.6665802 0.9705489 
1 1 1   11   22    3 o   25.888   0.4991  670.723   25.817  706.210   37.498  638.742   35.597   26.537   0.7065   25.238   0.7052 1.299330 0.9982563 
1 1 1   11   22    4 o   18.997   0.4804  360.089   18.205  397.693   26.764  327.711   24.835   19.916   0.6719   18.078   0.6869 1.838108 0.9608769 
1 1 1   11   22    5 o   20.410   0.4898  418.135   19.929  412.766   29.271  422.774   27.210   20.285   0.7215   20.535   0.6625 -0.2493820 0.9795417 
1 1 1   11   22    6 o   30.992   0.5352  965.298   33.106  937.270   47.945  990.841   45.769   30.558   0.7845   31.427   0.7282 -0.8692760 1.070374 
1 1 1   11   22    7 o   9.9765   0.6697  100.026   13.184   99.675   17.279  100.516   20.397   9.9601   0.8674   9.9929   1.0206 -0.3283978E-01 1.339384 
1 1 1   11   22    8 o   9.6955   0.7443   95.771   13.810   98.611   17.336   90.841   22.844   9.9053   0.8751   9.4857   1.2041 0.4195566 1.488549 
1 1 1   11   22    9 o   44.709   0.7611  1988.60   65.204  1926.91   80.735  2104.30  110.571   43.771   0.9222   45.648   1.2111 -1.876339 1.522300 
1 1 1   11   22   10 o   20.469   0.6062  425.995   23.850  440.041   30.128  402.415   39.035   20.941   0.7193   19.997   0.9760 0.9440174 1.212460 
1 1 1   11   22   11 o   32.202   0.7800  1044.99   50.226  1063.93   71.823  1026.87   70.262   32.487   1.1054   31.917   1.1007 0.5697231 1.559952 
1 1 1   11   22   12 o   16.383   0.7228  270.826   23.628  262.760   34.299  278.111   32.595   16.146   1.0621   16.621   0.9806 -0.4745941 1.445557 
1 1 1   11   22   13 f   19.036   0.7498  367.416   28.297  311.360   39.936  423.931   40.099   17.558   1.1373   20.514   0.9773 -2.956110 1.499523 
1 1 1   11   22   14 o   16.499   0.7630  274.838   25.165  286.770   35.792  263.175   35.388   16.855   1.0618   16.142   1.0961 0.7132244 1.526063 
1 1 1   11   22   15 o   4.4775   1.2053   14.137   15.115   19.957   21.401   8.3434   21.351   4.8042   1.7360   4.1509   1.6725 0.6532822 2.410568 
1 1 1   11   22   16 o   9.5410   1.0138   94.754   18.538   75.271   26.232  114.194   26.203   8.4582   1.6095   10.624   1.2332 -2.165478 2.027620 
1 1 1   11   22   17 o   5.6803   1.2535   32.466   16.198   42.766   22.877   22.113   22.937   6.3534   1.7463   5.0073   1.7988 1.346130 2.507025 
1 1 1   11   22   18 o   13.449   0.7269  185.440   18.103  175.596   31.947  190.096   21.971   13.154   1.2143   13.743   0.7993 -0.5893459 1.453809 
1 1 1   11   22   19 o   12.139   0.8528  149.673   20.653  163.015   29.405  136.682   29.015   12.681   1.1595   11.598   1.2508 1.082179 1.705544 
1 1 1   11   22   20 o   13.016   0.7177  167.357   17.621  159.920   21.384  183.090   31.102   12.597   0.8488   13.435   1.1575 -0.8373947 1.435359 
1 1 1   11   22   21 o   22.331   0.6154  500.756   27.485  500.756   27.485   0.0000   0.0000   22.331   0.6154  ?   ?       ?      ? 
1 1 1   11   22   22 o   26.967   0.6310  730.473   34.034  730.473   34.034   0.0000   0.0000   26.967   0.6310  ?   ?       ?      ? 
1 1 1   11   22   23 o   2.7115   1.2074  -4.8828   13.217  -4.8828   13.217   0.0000   0.0000   2.7115   1.2074  ?   ?       ?      ? 
1 1 1   11   22   24 o   26.000   0.6018  659.510   27.527  635.998   31.798  729.836   54.993   25.157   0.6320   26.843   1.0244 -1.685366 1.203625 
1 1 1   11   22   25 o   26.411   0.6275  704.701   28.722  704.593   33.194  705.021   57.295   26.475   0.6269   26.347   1.0873 0.1287308 1.255099 
1 1 1   11   22   26 o   15.232   0.8021  238.143   18.586  239.275   20.513  232.958   43.915   15.421   0.6651   15.042   1.4597 0.3789539 1.604104 
1 1 1   11   22   27 o   14.188   0.7606  174.143   17.474  155.650   19.237  261.391   41.784   12.418   0.7745   15.957   1.3092 -3.538876 1.521167 
1 1 1   11   22   28 o   11.841   0.8579  128.966   16.344  119.997   18.060  169.557   38.422   10.893   0.8289   12.788   1.5022 -1.894655 1.715772 
1 1 1   11   22   29 o   9.9110   1.0282  100.374   15.473   98.579   17.164  108.162   35.751   9.8621   0.8702   9.9599   1.8632 -0.9781170E-01 2.056429 
1 1 1   11   22   30 o   4.8605   1.2712   21.712   15.772   27.299   17.995   3.1962   32.760   5.0933   1.5916   4.6278   1.9826 0.4655046 2.542381 
1 1 1   11   22   31 o   16.781   0.7864  283.529   23.204  276.717   26.896  303.361   45.890   16.506   0.8147   17.056   1.3453 -0.5502300 1.572772 
1 1 1   11   22   32 o   7.4725   1.2332   60.999   16.157   61.033   18.434   60.887   33.553   7.6704   1.2017   7.2746   2.1539 0.3958039 2.466429 
1 1 1   11   22   33 o   5.8873   1.2250   36.555   16.758   59.377   24.233   15.639   23.199   7.2694   1.6975   4.5051   1.7667 2.764278 2.450046 
1 1 1   11   22   34 o   10.387   0.9515  114.977   19.592  129.807   27.463   99.608   27.959   11.120   1.2349   9.6552   1.4479 1.464441 1.902972 
1 1 1   11   22   35 o   12.437   0.8774  163.950   21.638  139.732   30.442  188.682   30.763   11.457   1.3285   13.418   1.1464 -1.960646 1.754765 
1 1 1   11   22   36 o   10.066   0.9950  110.461   19.831  124.408   27.684   95.760   28.422   10.788   1.2831   9.3433   1.5210 1.444606 1.989915 
1 1 1   11   22   37 f   3.8944   1.0995   4.9814   14.392 -14.1442   19.968   25.658   20.762   2.9539   1.3776   4.8350   1.7141 -1.881121 2.199032 
1 1 1   11   22   38 o   4.8995   1.2338   27.163   15.223   26.564   21.146   27.808   21.932   4.8546   1.7289   4.9444   1.7607 -0.8974743E-01 2.467644 
1 1 1   11   22   39 o   4.6606   1.7456   23.927   21.962   0.0000   0.0000   23.927   21.962  ?   ?    4.6606   1.7456      ?      ? 
1 1 1   11   22   40 f   9.3142   1.4487  100.683   26.986   0.0000   0.0000  100.683   26.986  ?   ?    9.3142   1.4487      ?      ? 
1 1 1   11   22   41 o   5.5917   1.8183   42.210   23.299   0.0000   0.0000   42.210   23.299  ?   ?    5.5917   1.8183      ?      ? 
1 1 1   11   23    0 o   25.861   0.5662  668.650   28.489  659.404   36.185  683.727   46.207   25.639   0.7057   26.084   0.8858 -0.4450397 1.132491 
1 1 1   11   23    1 o   21.138   0.5514  451.008   22.720  459.991   29.200  437.228   36.166   21.416   0.6818   20.860   0.8669 0.5556488 1.102850 
1 1 1   11   23    2 o   46.395   0.7685  2194.44   68.034  2258.33   85.095  2081.22  113.269   47.398   0.8977   45.392   1.2477 2.006268 1.537032 
1 1 1   11   23    3 o   28.719   0.6018  818.103   33.600  785.549   42.388  873.142   55.116   27.975   0.7576   29.464   0.9353 -1.489292 1.203656 
1 1 1   11   23    4 o   16.580   0.4981  276.023   16.503  267.613   23.552  284.135   23.131   16.330   0.7211   16.830   0.6872 -0.4992542 0.9961326 
1 1 1   11   23    5 o   6.1274   0.8326   38.684   9.9812   34.030   14.072   43.395   14.160   5.6929   1.2684   6.5618   1.0789 -0.8688850 1.665206 
1 1 1   11   23    6 o   13.758   0.5283  190.104   14.526  182.868   20.622  197.231   20.466   13.497   0.7640   14.019   0.7299 -0.5223780 1.056624 
1 1 1   11   23    7 o   20.770   0.7229  432.889   30.029  432.889   30.029   0.0000   0.0000   20.770   0.7229  ?   ?       ?      ? 
1 1 1   11   23    8 o   16.663   0.7345  278.652   24.477  278.652   24.477   0.0000   0.0000   16.663   0.7345  ?   ?       ?      ? 
1 1 1   11   23    9 o   14.298   0.7617  205.266   21.782  205.266   21.782   0.0000   0.0000   14.298   0.7617  ?   ?       ?      ? 
1 1 1   11   23   10 o   33.542   0.8008  1130.48   53.718  1130.48   53.718   0.0000   0.0000   33.542   0.8008  ?   ?       ?      ? 
1 1 1   11   23   11 o   20.894   0.7143  440.314   29.814  437.278   43.173  443.082   41.220   20.821   1.0368   20.967   0.9830 -0.1468964 1.428695 
1 1 1   11   23   12 o   6.1884   1.1133   40.747   13.789   38.133   20.589   42.874   18.569   6.0123   1.6584   6.3646   1.4858 -0.3522959 2.226612 
1 1 1   11   23   13 o   22.361   0.7369  504.389   32.948  492.260   46.506  516.614   46.687   22.089   1.0527   22.633   1.0314 -0.5438080 1.473732 
1 1 1   11   23   14 o   33.483   0.6944  1129.69   43.399  1129.05   76.578  1129.99   52.674   33.430   1.1453   33.535   0.7854 -0.1042252 1.388739 
1 1 1   11   23   15 o   19.540   0.6396  380.919   23.451  395.211   41.345  374.140   28.475   19.784   1.0449   19.296   0.7379 0.4878387 1.279183 
1 1 1   11   23   16 o   6.0497   1.0000   44.596   13.263   6.5054   23.084   63.366   16.204   4.1805   1.7185   7.9188   1.0232 -3.738286 2.000011 
1 1 1   11   23   17 o   17.749   0.6734  325.638   22.002  297.636   38.867  338.843   26.691   17.140   1.1338   18.358   0.7269 -1.218262 1.346839 
1 1 1   11   23   18 o   14.184   0.7226  208.467   18.855  190.102   33.314  217.122   22.871   13.680   1.2176   14.688   0.7786 -1.007556 1.445244 
1 1 1   11   23   19 o   24.968   0.7508  627.257   37.493  627.257   37.493   0.0000   0.0000   24.968   0.7508  ?   ?       ?      ? 
1 1 1   11   23   20 o   23.800   0.6158  568.846   29.311  568.846   29.311   0.0000   0.0000   23.800   0.6158  ?   ?       ?      ? 
1 1 1   11   23   21 o   34.100   0.6633  1168.69   45.238  1168.69   45.238   0.0000   0.0000   34.100   0.6633  ?   ?       ?      ? 
1 1 1   11   23   22 f   35.416   0.6716  1261.03   47.575  1261.03   47.575   0.0000   0.0000   35.416   0.6716  ?   ?       ?      ? 
1 1 1   11   23   23 o   11.733   0.7539  138.673   17.691  138.673   17.691   0.0000   0.0000   11.733   0.7539  ?   ?       ?      ? 
1 1 1   11   23   24 o   12.356   0.7545  151.514   15.773  148.544   17.946  161.604   33.073   12.144   0.7389   12.568   1.3157 -0.4245872 1.508997 
1 1 1   11   23   25 f   22.461   0.6077  502.628   23.905  494.972   27.677  525.112   47.431   22.185   0.6238   22.737   1.0431 -0.5511055 1.215343 
1 1 1   11   23   26 o   12.561   0.8757  159.512   16.647  158.428   18.301  164.712   40.075   12.535   0.7300   12.587   1.5919 -0.5226898E-01 1.751330 
1 1 1   11   23   27 o   8.0048   1.2266   68.903   14.819   69.284   16.180   66.923   36.913   8.2578   0.9797   7.7518   2.2491 0.5060768 2.453181 
1 1 1   11   23   28 o   5.0076   1.3012   21.876   13.806   22.611   14.969   17.689   35.726   4.6657   1.4506   5.3495   2.1606 -0.6837831 2.602381 
1 1 1   11   23   29 o   16.020   0.7818  249.986   22.710  233.300   26.576  295.149   43.722   15.153   0.8769   16.887   1.2946 -1.733818 1.563627 
1 1 1   11   23   30 o   6.8324   1.2592   55.889   16.600   62.461   18.840   33.074   35.101   7.7676   1.2127   5.8972   2.2071 1.870364 2.518367 
1 1 1   11   23   31 o   8.3034   1.1968   68.464   16.669   62.583   18.831   89.756   35.831   7.7632   1.2128   8.8437   2.0635 -1.080460 2.393563 
1 1 1   11   23   32 o   5.5500   1.2996   33.444   15.147   35.523   16.893   24.916   34.209   5.6723   1.4752   5.4276   2.1399 0.2447205 2.599127 
1 1 1   11   23   33 o   4.8560   1.2843   12.596   14.562   4.1939   16.355   44.731   31.985   3.4290   1.4313   6.2831   2.1328 -2.854082 2.568582 
1 1 1   11   23   34 o   5.6875   1.1911   39.068   14.538   45.403   16.841   20.539   28.802   6.4218   1.3539   4.9532   1.9601 1.468658 2.382245 
1 1 1   11   23   35 o   4.5824   1.0567   23.888   11.578   30.145   13.493   6.4191   22.546   5.2123   1.2990   3.9525   1.6670 1.259792 2.113376 
1 1 1   11   23   36 f   4.0246   1.0258   16.511   11.148   23.160   12.924  -2.8268   22.040   4.5493   1.3339   3.5000   1.5588 1.049316 2.051650 
1 1 1   11   23   37 o   9.1452   0.7876   83.371   12.998   75.726   15.119  105.023   25.445   8.5100   0.8883   9.7804   1.3008 -1.270417 1.575183 
1 1 1   11   23   38 o   6.2388   1.0166   38.156   11.497   27.746   13.376   67.599   22.495   4.9059   1.3299   7.5718   1.5379 -2.665908 2.033218 
1 1 1   11   23   39 o   7.2194   0.9708   58.144   12.197   55.585   14.222   65.264   23.721   7.1940   0.9884   7.2448   1.6712 -0.5082846E-01 1.941586 
1 1 1   11   23   40 o   6.5257   1.0924   49.365   13.766   37.343   17.156   71.096   23.065   5.4793   1.5148   7.5720   1.5744 -2.092708 2.184817 
1 1 1   11   24    0 o   10.416   0.5277  109.176   10.960  100.282   15.601  117.843   15.400   9.9941   0.7805   10.838   0.7105 -0.8434572 1.055444 
1 1 1   11   24    1 o   28.388   0.5857  784.869   32.568  695.487   41.280  932.222   53.003   26.319   0.7842   30.457   0.8701 -4.137680 1.171388 
1 1 1   11   24    2 f   40.810   0.8507  1673.40   69.435  1673.40   69.435   0.0000   0.0000   40.810   0.8507  ?   ?       ?      ? 
1 1 1   11   24    3 o   44.986   0.8997  2034.72   80.951  2034.72   80.951   0.0000   0.0000   44.986   0.8997  ?   ?       ?      ? 
1 1 1   11   24    4 o   16.225   0.7109  264.169   23.070  264.169   23.070   0.0000   0.0000   16.225   0.7109  ?   ?       ?      ? 
1 1 1   11   24    5 o   38.153   0.8309  1462.84   63.401  1462.84   63.401   0.0000   0.0000   38.153   0.8309  ?   ?       ?      ? 
1 1 1   11   24    6 o   11.936   0.7819  143.111   18.666  143.111   18.666   0.0000   0.0000   11.936   0.7819  ?   ?       ?      ? 
1 1 1   11   24    7 o   18.196   0.7262  332.457   26.426  332.457   26.426   0.0000   0.0000   18.196   0.7262  ?   ?       ?      ? 
1 1 1   11   24    8 o   18.179   0.7303  331.933   26.551  331.933   26.551   0.0000   0.0000   18.179   0.7303  ?   ?       ?      ? 
1 1 1   11   24    9 o   33.602   0.6617  1129.49   42.843  1108.33   53.580  1167.00   71.342   33.201   0.8069   34.004   1.0490 -0.8034401 1.323465 
1 1 1   11   24   10 o   12.214   0.7038  156.471   15.745  134.442   27.555  167.151   19.186   11.528   1.1951   12.900   0.7436 -1.371365 1.407540 
1 1 1   11   24   11 o   16.671   0.6407  283.528   19.791  269.340   34.947  290.227   24.013   16.339   1.0694   17.003   0.7061 -0.6638317 1.281497 
1 1 1   11   24   12 o   4.2227   1.0473   15.079   10.489   20.627   18.063   12.256   12.885   4.6808   1.6027   3.7646   1.3486 0.9161224 2.094643 
1 1 1   11   24   13 o   13.022   0.7263  182.889   17.064  141.925   29.649  203.177   20.866   11.825   1.2536   14.218   0.7338 -2.392373 1.452585 
1 1 1   11   24   14 o   9.1109   0.8278   78.135   14.399  105.513   25.450   65.245   17.463   10.192   1.2485   8.0296   1.0874 2.162481 1.655656 
1 1 1   11   24   15 o   17.301   0.6766  309.603   21.409  283.121   38.258  321.676   25.832   16.714   1.1445   17.888   0.7221 -1.173298 1.353224 
1 1 1   11   24   16 o   19.156   0.6491  370.351   23.169  369.925   41.006  370.551   28.081   19.117   1.0725   19.195   0.7315 -0.7846069E-01 1.298213 
1 1 1   11   24   17 o   12.066   0.7406  149.985   16.725  155.331   20.550  139.499   28.781   12.417   0.8275   11.715   1.2284 0.7021427 1.481162 
1 1 1   11   24   18 o   18.422   0.6297  326.150   22.367  285.793   27.551  404.167   38.306   16.843   0.8179   20.002   0.9576 -3.159267 1.259309 
1 1 1   11   24   19 o   21.970   0.6355  477.959   26.627  457.922   32.714  517.293   45.834   21.328   0.7669   22.612   1.0135 -1.284216 1.270977 
1 1 1   11   24   20 o   2.0253   0.9745 -17.3414   11.618 -17.3414   11.618   0.0000   0.0000   2.0253   0.9745  ?   ?       ?      ? 
1 1 1   11   24   21 o   4.0859   1.3266   16.569   12.402   16.569   12.402   0.0000   0.0000   4.0859   1.3266  ?   ?       ?      ? 
1 1 1   11   24   22 o   20.926   0.6189  440.127   25.904  440.127   25.904   0.0000   0.0000   20.926   0.6189  ?   ?       ?      ? 
1 1 1   11   24   23 o   5.4663   1.2844   31.741   13.803   31.741   13.803   0.0000   0.0000   5.4663   1.2844  ?   ?       ?      ? 
1 1 1   11   24   24 o   11.073   0.7684  122.200   14.529  119.838   16.602  129.925   30.025   10.899   0.7616   11.247   1.3348 -0.3479872 1.536800 
1 1 1   11   24   25 o   24.983   0.6136  608.569   26.590  586.514   30.487  678.671   54.353   24.142   0.6314   25.825   1.0524 -1.683167 1.227245 
1 1 1   11   24   26 o   11.731   0.8292  128.407   15.880  120.134   17.653  163.507   36.363   10.899   0.8098   12.562   1.4473 -1.663210 1.658449 
1 1 1   11   24   27 o   19.608   0.7142  393.323   22.532  394.406   25.286  389.148   49.646   19.784   0.6390   19.432   1.2774 0.3519688 1.428346 
1 1 1   11   24   28 o   7.9121   1.2001   60.461   14.694   56.489   16.088   80.455   36.095   7.4212   1.0839   8.4031   2.1415 -0.9819298 2.400170 
1 1 1   11   24   29 o   10.957   1.0188  115.446   19.251  105.909   21.848  148.566   40.712   10.148   1.0764   11.766   1.7301 -1.617431 2.037623 
1 1 1   11   24   30 o   13.417   0.8768  183.033   20.033  179.125   22.883  195.860   41.455   13.253   0.8633   13.580   1.5263 -0.3273525 1.753534 
1 1 1   11   24   31 o   7.8175   1.1743   62.307   15.783   57.383   18.006   78.631   32.784   7.4090   1.2152   8.2259   2.0099 -0.8168607 2.348662 
1 1 1   11   24   32 o   4.1136   1.2208   0.6811   13.741  -5.1944   15.246   26.114   31.719   2.8734   1.2869   5.3538   2.0750 -2.480456 2.441697 
1 1 1   11   24   33 o   7.9652   1.2064   68.227   16.103   65.608   18.202   77.656   34.539   7.9088   1.1508   8.0215   2.1207 -0.1127539 2.412756 
1 1 1   11   24   34 o   6.9170   1.1898   53.179   13.253   52.761   14.499   55.305   32.670   7.1098   1.0197   6.7242   2.1500 0.3856020 2.379513 
1 1 1   11   24   35 o   5.8218   1.2597   26.522   12.220   19.561   13.159   70.144   32.942   4.2316   1.3657   7.4121   2.1170 -3.180546 2.519305 
1 1 1   11   24   36 o   10.431   0.7993  103.925   14.195   93.325   15.975  143.693   30.943   9.4676   0.8437   11.395   1.3578 -1.927406 1.598526 
1 1 1   11   24   37 o   6.3186   1.0260   53.429   12.295   62.501   14.324   28.042   23.962   7.6944   0.9308   4.9428   1.8288 2.751565 2.052012 
1 1 1   11   24   38 f   10.692   0.8059  125.258   16.425  124.781   20.435  126.130   27.609   10.812   0.9450   10.572   1.3058 0.2407875 1.611877 
1 1 1   11   24   39 o   8.5039   0.9471   84.448   14.758   85.724   18.308   82.081   24.940   8.8602   1.0332   8.1476   1.5876 0.7125988 1.894144 
1 1 1   11   25    0 o   35.479   0.6740  1241.98   45.020  1193.80   54.586  1344.46   79.612   34.465   0.7919   36.493   1.0908 -2.028225 1.347941 
1 1 1   11   25    1 o   30.197   0.6396  894.953   36.444  851.682   44.200  986.837   64.408   29.115   0.7590   31.279   1.0296 -2.163948 1.279123 
1 1 1   11   25    2 o   6.9080   0.9532   47.889   11.409   46.278   13.209   52.620   22.634   6.7762   0.9747   7.0398   1.6383 -0.2635536 1.906338 
1 1 1   11   25    3 f   18.103   0.6186  321.585   20.882  307.904   25.072  352.564   37.729   17.510   0.7159   18.697   1.0089 -1.187452 1.237154 
1 1 1   11   25    4 o   10.001   0.7035   97.812   13.257   92.237   16.029  109.880   23.584   9.5758   0.8369   10.426   1.1310 -0.8505144 1.406984 
1 1 1   11   25    5 o   14.877   0.5016  223.133   14.849  211.557   21.765  233.212   20.310   14.511   0.7500   15.243   0.6662 -0.7320986 1.003116 
1 1 1   11   25    6 o   10.352   0.5588  107.647   11.547  108.647   16.909  106.773   15.805   10.396   0.8133   10.309   0.7666 0.8699417E-01 1.117626 
1 1 1   11   25    7 o   24.441   0.6035  606.973   28.479  626.139   36.190  575.800   46.155   24.972   0.7246   23.910   0.9652 1.062374 1.206928 
1 1 1   11   25    8 o   3.8477   0.9861   10.830   9.8404   5.2735   12.712   19.137   15.544   3.2390   1.2956   4.4564   1.4870 -1.217420 1.972229 
1 1 1   11   25    9 o   33.964   0.6594  1147.60   43.315  1107.40   54.270  1218.13   71.893   33.184   0.8177   34.744   1.0346 -1.560566 1.318747 
1 1 1   11   25   10 o   11.574   0.7845  136.266   18.058  124.200   26.111  147.328   25.000   11.072   1.1792   12.077   1.0351 -1.004941 1.568995 
1 1 1   11   25   11 o   27.810   0.7444  784.773   41.224  745.150   60.203  819.753   56.567   27.130   1.1095   28.490   0.9927 -1.360504 1.488820 
1 1 1   11   25   12 o   17.011   0.7261  294.849   24.496  265.774   35.808  320.424   33.584   16.202   1.1050   17.820   0.9423 -1.617832 1.452236 
1 1 1   11   25   13 o   23.386   0.6145  553.566   27.740  560.513   35.053  541.926   45.374   23.607   0.7424   23.164   0.9794 0.4436817 1.229010 
1 1 1   11   25   14 o   5.3436   1.1839   28.615   13.779   32.712   22.289   26.081   17.529   5.6407   1.7727   5.0465   1.5698 0.5942039 2.367885 
1 1 1   11   25   15 o   7.8323   0.8822   60.934   13.407   56.744   16.781   68.330   22.294   7.4814   1.1215   8.1832   1.3622 -0.7018819 1.764446 
1 1 1   11   25   16 o   12.489   0.6830  152.483   16.586  137.319   20.748  179.329   27.607   11.667   0.8892   13.312   1.0369 -1.644775 1.365970 
1 1 1   11   25   17 o   10.497   0.7642  105.413   15.587   83.633   19.522  143.707   25.886   9.0854   1.0744   11.908   1.0869 -2.822300 1.528302 
1 1 1   11   25   18 o   11.849   0.7214  135.387   16.513  117.978   20.395  168.522   28.138   10.806   0.9437   12.892   1.0912 -2.086586 1.442706 
1 1 1   11   25   19 o   14.867   0.6811  220.113   19.410  211.947   24.016  235.495   32.960   14.498   0.8283   15.237   1.0816 -0.7395372 1.362279 
1 1 1   11   25   20 o   15.124   0.6477  229.995   19.593  229.995   19.593   0.0000   0.0000   15.124   0.6477  ?   ?       ?      ? 
1 1 1   11   25   21 o   10.536   0.7620  111.863   16.057  111.863   16.057   0.0000   0.0000   10.536   0.7620  ?   ?       ?      ? 
1 1 1   11   25   22 o   8.6911   0.8686   76.370   15.098   76.370   15.098   0.0000   0.0000   8.6911   0.8686  ?   ?       ?      ? 
1 1 1   11   25   23 o   13.379   0.6854  180.314   18.340  180.314   18.340   0.0000   0.0000   13.379   0.6854  ?   ?       ?      ? 
1 1 1   11   25   24 o   5.6014   1.0611   23.283   11.846   10.491   13.691   61.372   23.625   3.6609   1.3768   7.5419   1.6150 -3.880984 2.122199 
1 1 1   11   25   25 o   4.6482   1.1474   12.155   11.689   4.7370   13.180   39.490   25.299   3.2218   1.3084   6.0746   1.8853 -2.852777 2.294842 
1 1 1   11   25   26 f   7.3728   1.1024   63.772   13.772   69.306   15.781   46.092   28.208   8.2511   0.9563   6.4945   1.9866 1.756638 2.204818 
1 1 1   11   25   27 o   6.9509   1.0842   50.396   13.232   48.952   15.253   54.785   26.596   6.9005   1.1052   7.0013   1.8656 -0.1007557 2.168444 
1 1 1   11   25   28 o   9.7967   0.9694   88.372   15.157   81.189   16.684  122.310   36.267   8.9131   0.9359   10.680   1.6979 -1.767020 1.938755 
1 1 1   11   25   29 o   7.1561   1.2980   57.267   16.629   57.448   18.911   56.649   34.915   7.2997   1.3449   7.0125   2.2206 0.2872591 2.596078 
1 1 1   11   25   30 o   4.4906   1.2562   0.4970   14.256  -9.0717   15.794   42.548   33.111   2.7785   1.2703   6.2027   2.1675 -3.424276 2.512301 
1 1 1   11   25   31 o   9.9586   1.0790  103.088   17.069   99.337   19.174  117.411   37.472   9.8101   0.9772   10.107   1.9240 -0.2969971 2.157953 
1 1 1   11   25   32 o   10.531   0.9809  109.044   17.486  100.924   19.722  138.878   37.806   9.8623   0.9999   11.200   1.6878 -1.337243 1.961779 
1 1 1   11   25   33 o   7.9103   1.1529   56.915   15.560   42.538   17.590  108.624   33.360   6.1401   1.4547   9.6805   1.7890 -3.540419 2.305774 
1 1 1   11   25   34 o   9.4708   1.0703  100.666   14.297  100.425   15.653  101.879   35.109   9.8597   0.7938   9.0819   1.9880 0.7778168 2.140664 
1 1 1   11   25   35 o   9.1097   1.0509   87.716   13.806   84.328   15.073  105.361   34.399   9.0015   0.8372   9.2178   1.9279 -0.2163000 2.101841 
1 1 1   11   25   36 o   4.1931   1.1740   16.081   11.840   16.942   12.774   10.826   31.543   3.9526   1.3479   4.4337   1.9226 -0.4810829 2.348030 
1 1 1   11   25   37 o   6.0440   1.0750   53.306   12.567   60.166   13.715   17.411   31.373   7.5244   0.9114   4.5637   1.9472 2.960694 2.149962 
1 1 1   11   25   38 o   5.6410   1.0636   44.719   12.190   50.280   13.461   19.373   28.739   6.8109   0.9882   4.4711   1.8837 2.339802 2.127180 
1 1 1   11   26    0 o   39.586   0.5828  1581.74   45.940  1440.34   65.796  1716.25   64.172   37.841   0.8694   41.331   0.7763 -3.490116 1.165527 
1 1 1   11   26    1 o   44.082   0.6178  1961.09   54.286  1821.73   77.937  2092.42   75.657   42.543   0.9160   45.621   0.8292 -3.078022 1.235551 
1 1 1   11   26    2 o   37.875   0.5709  1444.04   43.162  1401.28   62.477  1483.07   59.700   37.331   0.8368   38.419   0.7769 -1.088577 1.141878 
1 1 1   11   26    3 o   4.4259   0.8465   19.337   8.1897   31.242   12.097   9.2630   11.128   5.4607   1.1442   3.3911   1.2478 2.069573 1.692981 
1 1 1   11   26    4 o   14.931   0.4932  225.432   14.619  205.989   21.390  242.476   20.026   14.318   0.7469   15.544   0.6442 -1.225848 0.9863288 
1 1 1   11   26    5 o   8.1068   0.6261   65.981   10.133   69.797   14.871   62.673   13.845   8.3244   0.8932   7.8891   0.8775 0.4352927 1.252107 
1 1 1   11   26    6 o   31.073   0.5343  971.886   33.130  953.661   48.249  988.143   45.571   30.790   0.7835   31.355   0.7267 -0.5646191 1.068637 
1 1 1   11   26    7 o   9.3240   0.6944   87.849   12.709   88.159   16.485   87.397   19.956   9.3529   0.8813   9.2950   1.0735 0.5787468E-01 1.388865 
1 1 1   11   26    8 f   3.5161   0.9579   8.3401   9.6072   11.903   12.343   2.8644   15.302   3.6933   1.3203   3.3388   1.3883 0.3544474 1.915844 
1 1 1   11   26    9 o   6.8568   0.8824   48.515   11.633   48.218   15.123   48.944   18.206   6.9017   1.0956   6.8119   1.3836 0.8982515E-01 1.764812 
1 1 1   11   26   10 o   17.359   0.6356  309.244   20.217  290.245   36.281  317.800   24.347   16.935   1.0712   17.783   0.6845 -0.8482265 1.271221 
1 1 1   11   26   11 o   24.333   0.6517  613.226   28.928  557.996   51.851  638.185   34.857   23.468   1.1047   25.198   0.6917 -1.729239 1.303377 
1 1 1   11   26   12 o   19.608   0.5179  387.750   20.231  349.693   28.653  425.585   28.569   18.640   0.7686   20.575   0.6943 -1.935593 1.035732 
1 1 1   11   26   13 o   15.989   0.5809  258.691   16.775  260.240   19.882  254.863   31.254   16.098   0.6175   15.880   0.9841 0.2184706 1.161798 
1 1 1   11   26   14 o   13.776   0.6316  190.678   17.131  186.962   22.249  196.088   26.847   13.622   0.8166   13.930   0.9636 -0.3081226 1.263100 
1 1 1   11   26   15 f   19.366   0.6192  379.129   23.176  381.378   29.286  375.360   37.910   19.466   0.7522   19.267   0.9838 0.1983929 1.238430 
1 1 1   11   26   16 f   39.001   0.7152  1516.22   53.423  1461.70   66.060  1619.28   90.825   38.064   0.8677   39.938   1.1371 -1.874065 1.430337 
1 1 1   11   26   17 o   35.959   0.7104  1313.02   48.391  1321.64   59.691  1296.49   82.653   36.203   0.8244   35.714   1.1572 0.4894409 1.420784 
1 1 1   11   26   18 o   12.978   0.7056  166.658   17.632  156.744   21.854  185.146   29.845   12.457   0.8772   13.499   1.1055 -1.041965 1.411207 
1 1 1   11   26   19 o   16.286   0.6577  262.907   20.613  249.450   25.565  287.908   34.847   15.725   0.8129   16.848   1.0341 -1.123216 1.315395 
1 1 1   11   26   20 o   9.0996   1.0363   84.078   18.859   84.078   18.859   0.0000   0.0000   9.0996   1.0363  ?   ?       ?      ? 
1 1 1   11   26   21 o   8.1966   0.9160   68.059   15.017   68.059   15.017   0.0000   0.0000   8.1966   0.9160  ?   ?       ?      ? 
1 1 1   11   26   22 o   26.336   0.6243  697.910   32.880  697.910   32.880   0.0000   0.0000   26.336   0.6243  ?   ?       ?      ? 
1 1 1   11   26   23 o   11.218   0.7577  127.097   17.001  127.097   17.001   0.0000   0.0000   11.218   0.7577  ?   ?       ?      ? 
1 1 1   11   26   24 o   6.9476   1.0298   49.225   14.309   49.225   14.309   0.0000   0.0000   6.9476   1.0298  ?   ?       ?      ? 
1 1 1   11   26   25 o   16.113   0.6423  253.464   17.953  243.205   20.572  286.234   36.767   15.522   0.6626   16.703   1.1006 -1.181138 1.284665 
1 1 1   11   26   26 o   21.328   0.6118  437.902   22.971  412.228   26.431  517.165   46.441   20.200   0.6542   22.455   1.0341 -2.255325 1.223652 
1 1 1   11   26   27 o   7.4931   1.0328   53.093   13.525   43.665   15.621   81.329   27.033   6.3752   1.2697   8.6110   1.6294 -2.235730 2.065681 
1 1 1   11   26   28 o   11.742   0.8297  145.850   18.176  150.810   22.302  136.040   31.368   12.132   0.9191   11.352   1.3816 0.7799597 1.659429 
1 1 1   11   26   29 o   12.877   0.9798  169.987   24.791  137.604   31.946  219.011   39.307   11.378   1.4039   14.376   1.3671 -2.998293 1.959588 
1 1 1   11   26   30 o   8.8921   1.0837   74.789   16.188   64.543   18.259  112.428   34.995   7.8517   1.1627   9.9325   1.8291 -2.080768 2.167341 
1 1 1   11   26   31 o   14.297   0.8127  209.776   20.016  204.862   22.988  225.184   40.705   14.133   0.8133   14.461   1.4074 -0.3281212 1.625475 
1 1 1   11   26   32 o   5.3511   1.3023   30.451   14.382   30.311   15.835   31.111   34.375   5.1817   1.4635   5.5206   2.1545 -0.3388376 2.604537 
1 1 1   11   26   33 o   6.8241   1.2763   50.130   15.015   45.199   16.771   70.048   33.706   6.3116   1.3680   7.3366   2.1551 -1.024991 2.552600 
1 1 1   11   26   34 o   6.9919   1.1646   51.963   12.768   48.978   13.935   67.584   31.880   6.7919   1.0259   7.1919   2.0911 -0.3999572 2.329198 
1 1 1   11   26   35 f   4.2085   1.1908   13.578   11.657   11.609   12.649   24.682   30.035   3.5186   1.3234   4.8984   1.9801 -1.379815 2.381623 
1 1 1   11   26   36 o   5.7897   1.1818   42.182   12.370   43.009   13.433   37.572   31.718   6.1954   1.1256   5.3841   2.0783 0.8112478 2.363539 
1 1 1   11   26   37 o   4.4103   1.2351   11.591   13.989   2.0732   15.763   46.891   30.357   3.1016   1.3520   5.7191   2.0674 -2.617564 2.470240 
1 1 1   11   27    0 o   16.545   0.5906  278.260   17.963  268.957   32.317  282.418   21.608   16.319   0.9902   16.770   0.6442 -0.4508610 1.181290 
1 1 1   11   27    1 o   21.803   0.4787  478.812   20.795  461.053   30.417  494.398   28.495   21.418   0.7101   22.189   0.6421 -0.7712593 0.9573474 
1 1 1   11   27    2 o   29.242   0.5168  861.804   30.120  829.127   43.926  890.804   41.381   28.710   0.7650   29.774   0.6949 -1.064011 1.033518 
1 1 1   11   27    3 o   22.775   0.4817  521.162   21.878  520.814   32.195  521.461   29.821   22.763   0.7072   22.786   0.6544 -0.2244186E-01 0.9634698 
1 1 1   11   27    4 o   20.797   0.4887  437.556   20.174  403.458   29.644  466.971   27.534   20.030   0.7400   21.564   0.6384 -1.534403 0.9773189 
1 1 1   11   27    5 o   28.233   0.5151  804.341   28.955  765.497   42.385  838.331   39.649   27.583   0.7683   28.883   0.6864 -1.300184 1.030233 
1 1 1   11   27    6 o   26.234   0.5063  692.565   26.482  683.996   38.891  699.973   36.159   26.077   0.7457   26.392   0.6851 -0.3148403 1.012600 
1 1 1   11   27    7 o   10.419   0.7168  119.089   13.695  148.120   17.798   76.961   21.441   12.135   0.7333   8.7019   1.2319 3.433429 1.433688 
1 1 1   11   27    8 o   19.671   0.5834  390.631   22.361  393.464   28.627  386.197   35.812   19.780   0.7236   19.563   0.9153 0.2167969 1.166823 
1 1 1   11   27    9 o   15.379   0.5931  235.027   17.905  222.053   22.944  255.236   28.636   14.853   0.7724   15.905   0.9002 -1.052598 1.186127 
1 1 1   11   27   10 o   16.277   0.6010  267.975   18.999  270.955   24.220  263.207   30.634   16.411   0.7379   16.143   0.9488 0.2679958 1.201997 
1 1 1   11   27   11 o   12.136   0.6483  148.174   15.349  146.448   19.601  150.911   24.681   12.057   0.8128   12.215   1.0103 -0.1577616 1.296695 
1 1 1   11   27   12 o   21.192   0.6016  452.703   24.653  452.348   31.127  453.301   40.382   21.203   0.7340   21.181   0.9533 0.2225685E-01 1.203123 
1 1 1   11   27   13 o   11.131   0.6341  119.302   12.980  111.205   15.334  139.770   24.379   10.513   0.7293   11.749   1.0375 -1.236160 1.268158 
1 1 1   11   27   14 o   11.626   0.6187  134.183   13.311  130.659   15.938  142.312   24.205   11.397   0.6992   11.856   1.0208 -0.4583893 1.237305 
1 1 1   11   27   15 f   13.200   0.6479  176.347   16.835  177.497   21.990  174.719   26.167   13.265   0.8289   13.135   0.9960 0.1294870 1.295803 
1 1 1   11   27   16 o   12.065   0.6857  145.603   16.292  137.864   21.032  157.214   25.761   11.679   0.9004   12.451   1.0345 -0.7715616 1.371493 
1 1 1   11   27   17 o   6.1381   1.0893   40.342   13.159   40.714   16.924   39.773   20.928   6.1822   1.4011   6.0940   1.6683 0.8815956E-01 2.178615 
1 1 1   11   27   18 o   14.294   0.6972  210.992   18.974  220.730   23.797  194.000   31.434   14.788   0.8046   13.800   1.1390 0.9882641 1.394498 
1 1 1   11   27   19 o   20.340   0.6278  404.511   24.606  369.250   30.396  471.552   41.912   19.123   0.7948   21.558   0.9721 -2.435524 1.255627 
1 1 1   11   27   20 o   9.8051   1.0215   97.745   20.032   97.745   20.032   0.0000   0.0000   9.8051   1.0215  ?   ?       ?      ? 
1 1 1   11   27   21 o   9.9791   0.7936  100.654   15.839  100.654   15.839   0.0000   0.0000   9.9791   0.7936  ?   ?       ?      ? 
1 1 1   11   27   22 f   14.972   0.6661  225.989   19.946  225.989   19.946   0.0000   0.0000   14.972   0.6661  ?   ?       ?      ? 
1 1 1   11   27   23 o   9.8169   0.7946   97.609   15.602   97.609   15.602   0.0000   0.0000   9.8169   0.7946  ?   ?       ?      ? 
1 1 1   11   27   24 o   15.374   0.6579  238.720   20.229  238.720   20.229   0.0000   0.0000   15.374   0.6579  ?   ?       ?      ? 
1 1 1   11   27   25 o   19.852   0.6304  397.178   21.725  392.379   25.069  411.655   43.538   19.709   0.6360   19.995   1.0887 -0.2858105 1.260882 
1 1 1   11   27   26 o   26.329   0.6497  719.559   29.362  730.159   33.936  687.990   58.563   26.877   0.6313   25.782   1.1357 1.094276 1.299408 
1 1 1   11   27   27 o   21.039   0.6090  431.901   22.564  410.219   26.016  497.720   45.328   20.125   0.6464   21.952   1.0324 -1.827530 1.218066 
1 1 1   11   27   28 o   3.6367   1.0875   3.5046   13.702   9.9157   16.892  -8.8272   23.427   3.7921   1.5010   3.4813   1.5740 0.3108003 2.174953 
1 1 1   11   27   29 o   13.775   0.7326  191.648   18.818  182.448   22.597  212.458   33.986   13.336   0.8472   14.214   1.1955 -0.8784132 1.465279 
1 1 1   11   27   30 o   7.7613   1.0956   64.028   15.026   60.176   17.555   74.581   29.059   7.5543   1.1619   7.9683   1.8576 -0.4140410 2.191105 
1 1 1   11   27   31 o   8.1073   1.1880   90.481   16.032  102.733   18.197   47.983   33.889   9.9443   0.9149   6.2702   2.1927 3.674135 2.375939 
1 1 1   11   27   32 o   6.3879   1.3070   40.238   14.635   32.850   16.207   72.866   34.059   5.3227   1.4727   7.4531   2.1598 -2.130410 2.614082 
1 1 1   11   27   33 o   11.585   0.8008  119.976   14.632  106.497   15.985  189.645   36.342   10.133   0.7887   13.036   1.3938 -2.903014 1.601524 
1 1 1   11   27   34 o   6.4728   1.2241   44.319   12.461   40.777   13.451   65.753   33.089   6.0395   1.1557   6.9061   2.1582 -0.8665185 2.448164 
1 1 1   11   27   35 o   6.8657   1.1952   49.073   12.552   44.198   13.580   77.654   32.882   6.2815   1.1221   7.4498   2.1107 -1.168212 2.390420 
1 1 1   11   27   36 o   3.4340   1.0147   8.9047   10.804   13.985   11.548 -26.7638   30.599   3.5947   1.2779   3.2732   1.5766 0.3215256 2.029450 
1 1 1   11   28    0 o   40.528   0.7293  1667.75   54.773  1644.82   97.571  1678.31   66.186   40.236   1.2125   40.821   0.8107 -0.5857086 1.458537 
1 1 1   11   28    1 o   13.508   0.4843  182.272   13.041  203.932   19.270  163.971   17.713   14.245   0.6764   12.772   0.6934 1.473317 0.9686827 
1 1 1   11   28    2 o   15.115   0.4858  230.902   14.575  217.236   21.582  242.361   19.763   14.696   0.7343   15.534   0.6361 -0.8379507 0.9715372 
1 1 1   11   28    3 o   14.838   0.4847  222.100   14.291  213.441   21.217  229.291   19.334   14.567   0.7282   15.108   0.6398 -0.5411940 0.9693925 
1 1 1   11   28    4 o   2.6054   0.7672  -2.1612   7.4589 -14.4991   11.231   7.5743   9.9768   2.0670   0.9847   3.1438   1.1767 -1.076754 1.534325 
1 1 1   11   28    5 o   3.6821   0.7260   8.6394   7.2178  -7.4679   9.6889   28.725   10.819   2.1305   0.9817   5.2338   1.0697 -3.103335 1.451915 
1 1 1   11   28    6 o   24.557   0.5444  605.069   24.585  602.036   29.432  612.072   44.717   24.487   0.6010   24.627   0.9079 -0.1398735 1.088779 
1 1 1   11   28    7 o   14.969   0.5837  224.644   17.206  219.400   22.339  232.293   26.978   14.765   0.7565   15.174   0.8890 -0.4090796 1.167308 
1 1 1   11   28    8 o   10.246   0.6591  104.627   13.355   97.295   17.402  115.130   20.829   9.8199   0.8861   10.672   0.9759 -0.8520584 1.318130 
1 1 1   11   28    9 o   15.122   0.5973  232.385   17.693  240.456   23.059  220.831   27.590   15.457   0.7459   14.786   0.9330 0.6708374 1.194505 
1 1 1   11   28   10 o   23.400   0.5929  547.080   27.064  530.371   34.406  574.198   43.830   22.954   0.7494   23.845   0.9191 -0.8903675 1.185896 
1 1 1   11   28   11 o   24.041   0.6004  579.156   28.034  567.320   35.465  598.866   45.768   23.739   0.7470   24.343   0.9401 -0.6036873 1.200727 
1 1 1   11   28   12 o   12.421   0.6583  157.945   15.817  164.458   20.216  147.667   25.396   12.774   0.7913   12.068   1.0523 0.7059984 1.316605 
1 1 1   11   28   13 o   18.332   0.5705  339.949   18.962  341.379   22.523  336.468   35.137   18.431   0.6110   18.232   0.9636 0.1992111 1.140983 
1 1 1   11   28   14 o   6.1791   0.9564   43.280   10.840   48.591   12.925   30.690   19.900   6.9308   0.9325   5.4275   1.6701 1.503265 1.912737 
1 1 1   11   28   15 o   24.529   0.6107  596.158   29.117  561.199   36.599  656.431   48.056   23.592   0.7757   25.465   0.9436 -1.873117 1.221470 
1 1 1   11   28   16 o   11.167   0.6869  126.737   15.155  128.386   20.021  124.525   23.193   11.265   0.8887   11.069   1.0477 0.1957932 1.373811 
1 1 1   11   28   17 o   27.440   0.6335  752.841   33.514  727.759   41.821  797.858   56.028   26.850   0.7788   28.029   0.9995 -1.178577 1.267058 
1 1 1   11   28   18 o   5.5740   1.1127   31.335   12.898   23.263   16.517   43.951   20.649   4.7718   1.5290   6.3762   1.6169 -1.604421 2.225353 
1 1 1   11   28   19 o   21.873   0.6496  492.892   26.906  510.453   33.451  460.705   45.286   22.487   0.7438   21.258   1.0651 1.228565 1.299129 
1 1 1   11   28   20 o   7.2739   1.0463   56.134   14.296   54.231   17.995   59.390   23.539   7.1516   1.3063   7.3962   1.6348 -0.2446375 2.092566 
1 1 1   11   28   21 o   4.5503   1.3370   21.862   12.971   21.862   12.971   0.0000   0.0000   4.5503   1.3370  ?   ?       ?      ? 
1 1 1   11   28   22 o   5.1301   1.3068   28.358   13.446   28.358   13.446   0.0000   0.0000   5.1301   1.3068  ?   ?       ?      ? 
1 1 1   11   28   23 f   17.276   0.6424  301.501   22.197  301.501   22.197   0.0000   0.0000   17.276   0.6424  ?   ?       ?      ? 
1 1 1   11   28   24 o   6.4832   1.0480   43.244   13.588   43.244   13.588   0.0000   0.0000   6.4832   1.0480  ?   ?       ?      ? 
1 1 1   11   28   25 o   4.5702   1.1284   19.525   11.741   17.328   13.874   25.069   22.036   4.1493   1.4047   4.9911   1.7663 -0.8418293 2.256749 
1 1 1   11   28   26 o   8.9297   0.8521   78.845   13.679   73.352   15.922   94.328   26.731   8.4455   0.9426   9.4139   1.4197 -0.9683514 1.704178 
1 1 1   11   28   27 o   11.068   0.7548  112.172   14.648   97.939   16.650  160.910   30.810   9.7755   0.8516   12.360   1.2464 -2.584313 1.509541 
1 1 1   11   28   28 o   8.8282   1.0485   94.032   15.849  108.134   19.283   64.667   27.826   10.228   0.9427   7.4284   1.8733 2.799716 2.097084 
1 1 1   11   28   29 o   15.361   0.6754  231.166   19.620  205.179   23.628  288.884   35.212   14.116   0.8369   16.605   1.0603 -2.489408 1.350766 
1 1 1   11   28   30 o   4.3009   1.1494   17.587   12.813   17.876   15.288   16.906   23.489   4.1593   1.4713   4.4426   1.7663 -0.2833543 2.298797 
1 1 1   11   28   31 o   8.7127   1.0527   95.956   15.194  108.765   18.087   65.245   28.006   10.202   0.8864   7.2230   1.9096 2.979390 2.105326 
1 1 1   11   28   32 o   10.173   1.0387  120.810   16.768  123.848   19.208  111.083   34.371   10.871   0.8834   9.4750   1.8801 1.396401 2.077348 
1 1 1   11   28   33 o   4.5252   1.2196   16.874   11.503   13.538   12.421   36.989   30.501   3.6415   1.3215   5.4089   2.0502 -1.767338 2.439215 
1 1 1   11   28   34 o   6.5471   1.2225   39.896   12.284   32.929   13.216   84.123   33.300   5.3251   1.2605   7.7692   2.0951 -2.444137 2.445082 
1 1 1   11   28   35 o   3.8904   1.1178   14.415   11.298   15.949   12.146   4.5644   30.779   3.7705   1.3130   4.0102   1.8095 -0.2396255 2.235679 
1 1 1   11   29    0 o   19.107   0.4664  366.512   17.771  371.923   26.245  361.930   24.150   19.234   0.6823   18.981   0.6362 0.2535934 0.9328411 
1 1 1   11   29    1 o   3.2317   0.8144   7.1037   7.4241  -2.7852   10.820   15.900   10.205   2.5224   1.1093   3.9409   1.1927 -1.418399 1.628786 
1 1 1   11   29    2 o   30.325   0.4696  924.529   28.232  926.098   37.554  922.490   42.813   30.365   0.6184   30.286   0.7068 0.7953262E-01 0.9391370 
1 1 1   11   29    3 f   29.506   0.5700  885.761   30.599  898.328   36.526  856.184   56.035   29.908   0.6106   29.105   0.9626 0.8026028 1.139972 
1 1 1   11   29    4 o   6.5368   0.7771   44.320   9.2594   44.825   11.313   43.296   16.116   6.6673   0.8484   6.4063   1.3022 0.2610106 1.554179 
1 1 1   11   29    5 o   15.596   0.5367  250.761   15.459  261.147   18.805  229.105   27.154   16.128   0.5830   15.065   0.9012 1.063201 1.073349 
1 1 1   11   29    6 o   3.8748   0.8660   14.862   8.5697   23.598   10.598  -1.6436   14.567   4.7288   1.1350   3.0208   1.3083 1.707998 1.731964 
1 1 1   11   29    7 o   20.743   0.5709  430.493   23.327  416.085   30.231  451.692   36.671   20.330   0.7435   21.157   0.8667 -0.8267193 1.141887 
1 1 1   11   29    8 f   20.533   0.5777  424.146   23.290  419.918   30.120  430.433   36.729   20.422   0.7374   20.644   0.8896 -0.2221279 1.155492 
1 1 1   11   29    9 o   12.896   0.7141  166.643   18.258  182.311   28.144  155.257   23.991   13.406   1.0497   12.385   0.9686 1.021608 1.428275 
1 1 1   11   29   10 o   17.221   0.5817  295.801   19.706  281.314   25.396  317.721   31.239   16.709   0.7600   17.734   0.8808 -1.025209 1.163324 
1 1 1   11   29   11 o   14.462   0.6067  210.402   17.204  207.213   22.164  215.235   27.288   14.338   0.7729   14.586   0.9354 -0.2481232 1.213421 
1 1 1   11   29   12 o   13.733   0.5880  189.815   14.866  188.892   17.814  191.933   26.979   13.704   0.6500   13.763   0.9801 -0.5916119E-01 1.176036 
1 1 1   11   29   13 o   14.767   0.5988  225.626   16.001  233.317   19.137  207.756   29.172   15.230   0.6283   14.304   1.0197 0.9260111 1.197686 
1 1 1   11   29   14 o   15.435   0.5700  233.038   16.166  222.148   19.162  259.919   30.107   14.857   0.6449   16.013   0.9401 -1.155982 1.140032 
1 1 1   11   29   15 o   26.960   0.6306  728.865   32.845  709.129   41.163  763.448   54.490   26.503   0.7766   27.417   0.9937 -0.9138966 1.261159 
1 1 1   11   29   16 o   10.541   0.7173  111.039   14.985   98.175   19.658  128.885   23.153   9.8274   1.0001   11.255   1.0286 -1.427385 1.434655 
1 1 1   11   29   17 o   14.779   0.7840  233.029   22.091  176.987   33.959  274.139   29.085   13.113   1.2949   16.445   0.8843 -3.332256 1.568041 
1 1 1   11   29   18 o   19.939   0.6110  396.339   23.847  372.379   30.353  434.977   38.545   19.187   0.7910   20.691   0.9315 -1.504389 1.222008 
1 1 1   11   29   19 o   17.775   0.6313  310.179   21.906  274.437   27.568  371.412   36.083   16.449   0.8380   19.100   0.9446 -2.650595 1.262687 
1 1 1   11   29   20 o   27.286   0.6597  762.402   34.264  769.832   42.540  748.680   57.813   27.560   0.7718   27.012   1.0701 0.5473289 1.319402 
1 1 1   11   29   21 o   23.601   0.7666  565.026   36.184  565.026   36.184   0.0000   0.0000   23.601   0.7666  ?   ?       ?      ? 
1 1 1   11   29   22 o   8.3122   0.8927   70.523   14.841   70.523   14.841   0.0000   0.0000   8.3122   0.8927  ?   ?       ?      ? 
1 1 1   11   29   23 o   3.5197   1.3283   10.028   12.767   10.028   12.767   0.0000   0.0000   3.5197   1.3283  ?   ?       ?      ? 
1 1 1   11   29   24 o   9.2516   0.8186   87.399   15.147   87.399   15.147   0.0000   0.0000   9.2516   0.8186  ?   ?       ?      ? 
1 1 1   11   29   25 o   7.2689   1.0192   54.667   14.817   54.667   14.817   0.0000   0.0000   7.2689   1.0192  ?   ?       ?      ? 
1 1 1   11   29   26 f   14.763   0.6705  227.790   17.282  230.887   20.152  219.179   33.601   15.073   0.6685   14.454   1.1624 0.6193533 1.340905 
1 1 1   11   29   27 o   2.9263   0.9533 -14.1207   12.402 -21.6959   15.509  -0.6822   20.657   2.3281   1.1216   3.5245   1.5417 -1.196365 1.906518 
1 1 1   11   29   28 o   10.910   0.8563  132.305   16.654  140.541   19.984  113.584   30.130   11.661   0.8569   10.159   1.4829 1.501722 1.712658 
1 1 1   11   29   29 o   6.9758   1.0860   52.854   13.552   47.785   15.921   66.189   25.822   6.5462   1.2618   7.4054   1.7679 -0.8591952 2.172022 
1 1 1   11   29   30 o   10.185   0.8558  115.561   15.790  120.707   19.063  104.314   28.184   10.742   0.8873   9.6280   1.4637 1.114101 1.711611 
1 1 1   11   29   31 o   9.4578   0.9892  108.892   15.761  121.252   19.047   82.049   28.069   10.743   0.8865   8.1722   1.7687 2.571199 1.978366 
1 1 1   11   29   32 o   6.3326   1.1298   44.913   13.405   37.258   15.958   63.261   24.707   5.5969   1.4226   7.0684   1.7556 -1.471488 2.259637 
1 1 1   11   29   33 o   3.0815   0.8922   2.9748   10.324   14.395   11.631 -39.4496   22.418   3.6514   1.2842   2.5115   1.2391 1.139893 1.784499 
1 1 1   11   29   34 o   5.3176   1.0615   40.725   12.472   46.773   13.533   6.6265   32.132   6.5243   1.0371   4.1109   1.8524 2.413434 2.122986 
1 1 1   11   30    0 o   23.827   0.5642  567.998   26.280  552.540   33.568  592.472   42.239   23.430   0.7164   24.224   0.8718 -0.7941475 1.128386 
1 1 1   11   30    1 o   18.242   0.5502  333.558   19.717  326.036   25.455  344.841   31.177   17.999   0.7071   18.486   0.8433 -0.4869995 1.100500 
1 1 1   11   30    2 o   20.839   0.5195  438.963   19.950  441.645   23.991  432.950   35.919   20.971   0.5720   20.707   0.8673 0.2640533 1.038949 
1 1 1   11   30    3 o   19.767   0.5210  395.243   18.984  398.049   22.839  388.972   34.147   19.908   0.5736   19.626   0.8700 0.2828732 1.042043 
1 1 1   11   30    4 o   13.924   0.5290  193.875   13.866  191.093   16.901  199.604   24.251   13.790   0.6128   14.059   0.8624 -0.2698021 1.057997 
1 1 1   11   30    5 o   34.718   0.6062  1210.44   38.327  1201.09   45.531  1233.18   70.997   34.557   0.6588   34.878   1.0178 -0.3203087 1.212395 
1 1 1   11   30    6 o   19.530   0.5646  380.608   21.795  359.749   28.411  410.439   33.976   18.896   0.7518   20.164   0.8425 -1.268171 1.129122 
1 1 1   11   30    7 o   23.257   0.5771  539.212   26.485  508.349   34.345  584.490   41.600   22.458   0.7646   24.055   0.8647 -1.597078 1.154272 
1 1 1   11   30    8 o   10.304   0.6665  108.419   13.536  113.905   17.972  101.226   20.577   10.620   0.8461   9.9881   1.0301 0.6320915 1.333066 
1 1 1   11   30    9 o   6.1330   0.9206   40.811   11.135   51.977   15.103   27.515   16.481   7.1518   1.0559   5.1143   1.5083 2.037498 1.841162 
1 1 1   11   30   10 o   13.911   0.5954  193.709   16.381  183.708   21.398  207.867   25.459   13.490   0.7931   14.332   0.8882 -0.8423681 1.190779 
1 1 1   11   30   11 o   17.837   0.5814  317.099   20.437  297.337   26.394  346.680   32.293   17.165   0.7689   18.510   0.8723 -1.345348 1.162794 
1 1 1   11   30   12 o   4.5248   0.9982   20.782   9.6542   20.505   11.849   21.328   16.651   4.4195   1.2719   4.6301   1.5387 -0.2106528 1.996392 
1 1 1   11   30   13 o   15.909   0.5552  247.721   16.472  234.691   19.741  277.587   29.887   15.267   0.6465   16.550   0.9029 -1.283071 1.110499 
1 1 1   11   30   14 o   22.702   0.5572  508.439   23.158  490.805   27.448  552.004   43.143   22.081   0.6215   23.323   0.9249 -1.242447 1.114336 
1 1 1   11   30   15 o   18.017   0.5615  320.704   18.583  309.630   22.080  347.596   34.409   17.534   0.6297   18.500   0.9300 -0.9662018 1.123098 
1 1 1   11   30   16 f   14.944   0.6341  222.217   18.571  205.493   23.643  249.151   30.005   14.241   0.8301   15.647   0.9588 -1.405808 1.268251 
1 1 1   11   30   17 f   8.4972   0.8243   74.023   13.872   72.401   18.298   76.214   21.270   8.4034   1.0888   8.5909   1.2379 -0.1875267 1.648582 
1 1 1   11   30   18 o   15.211   0.6331  237.969   18.837  247.863   24.544  223.786   29.385   15.632   0.7851   14.790   0.9934 0.8414402 1.266144 
1 1 1   11   30   19 o   6.5707   0.9967   47.465   12.971   59.577   17.756   33.605   18.994   7.5912   1.1695   5.5503   1.6142 2.040914 1.993343 
1 1 1   11   30   20 o   20.680   0.6186  422.177   24.894  379.730   31.180  496.801   41.342   19.323   0.8068   22.037   0.9380 -2.714035 1.237276 
1 1 1   11   30   21 o   9.9600   1.0011  102.063   19.942  102.063   19.942   0.0000   0.0000   9.9600   1.0011  ?   ?       ?      ? 
1 1 1   11   30   22 f   25.782   0.6237  672.827   32.160  672.827   32.160   0.0000   0.0000   25.782   0.6237  ?   ?       ?      ? 
1 1 1   11   30   23 o   11.251   0.7376  128.863   16.599  128.863   16.599   0.0000   0.0000   11.251   0.7376  ?   ?       ?      ? 
1 1 1   11   30   24 o   3.0846   1.2486   5.1014   11.959   5.1014   11.959   0.0000   0.0000   3.0846   1.2486  ?   ?       ?      ? 
1 1 1   11   30   25 o   14.213   0.6684  205.538   19.000  205.538   19.000   0.0000   0.0000   14.213   0.6684  ?   ?       ?      ? 
1 1 1   11   30   26 o   3.7232   1.0508   9.9143   10.951   10.299   12.897   8.9194   20.732   3.5043   1.3320   3.9422   1.6255 -0.4378321 2.101549 
1 1 1   11   30   27 o   11.992   0.7368  146.919   17.047  134.172   21.116  170.772   28.886   11.333   0.9316   12.651   1.1417 -1.317803 1.473519 
1 1 1   11   30   28 o   7.5727   1.0197   59.523   13.896   49.617   16.457   84.120   25.934   6.6509   1.2837   8.4945   1.5848 -1.843678 2.039497 
1 1 1   11   30   29 o   11.743   0.7831  146.284   16.725  143.617   19.872  152.761   30.968   11.731   0.8470   11.754   1.3173 -0.2378750E-01 1.566107 
1 1 1   11   30   30 o   3.7667   1.1053   8.5903   12.281   5.9388   14.316   15.977   23.895   3.2450   1.3455   4.2884   1.7539 -1.043392 2.210583 
1 1 1   11   30   31 o   4.2815   1.1682   18.745   13.938   15.180   17.976   24.120   22.072   3.9648   1.5550   4.5981   1.7438 -0.6332657 2.336437 
1 1 1   11   30   32 o   2.4943   0.8412 -11.6548   10.157  -9.1801   11.691 -19.2676   20.506   2.2276   1.0438   2.7609   1.3195 -0.5333066 1.682416 
1 1 1   11   31    0 f   15.688   0.5606  247.047   17.113  242.986   21.730  253.678   27.767   15.535   0.6994   15.842   0.8764 -0.3073483 1.121233 
1 1 1   11   31    1 o   16.640   0.5532  273.158   18.111  247.459   23.222  313.062   28.937   15.670   0.7410   17.609   0.8216 -1.939514 1.106393 
1 1 1   11   31    2 o   9.2727   0.6714   89.006   12.023   95.720   15.498   78.858   19.052   9.7393   0.7956   8.8062   1.0818 0.9331303 1.342853 
1 1 1   11   31    3 o   21.889   0.5194  476.739   21.102  466.615   25.355  499.549   38.060   21.546   0.5884   22.231   0.8560 -0.6845169 1.038727 
1 1 1   11   31    4 o   17.484   0.5153  306.007   16.892  302.113   20.522  314.189   29.747   17.336   0.5919   17.631   0.8436 -0.2954807 1.030528 
1 1 1   11   31    5 o   31.060   0.5749  965.231   32.770  951.361   39.090  998.025   60.109   30.749   0.6356   31.371   0.9580 -0.6224594 1.149707 
1 1 1   11   31    6 f   27.557   0.6002  764.144   32.484  748.589   41.944  787.460   51.351   27.235   0.7700   27.878   0.9210 -0.6433830 1.200473 
1 1 1   11   31    7 o   22.655   0.5726  512.214   25.658  478.909   33.460  559.750   39.975   21.783   0.7680   23.526   0.8496 -1.742758 1.145281 
1 1 1   11   31    8 o   15.658   0.5789  247.836   17.915  248.110   23.603  247.463   27.514   15.681   0.7526   15.635   0.8799 0.4610443E-01 1.157883 
1 1 1   11   31    9 o   13.396   0.5899  179.879   15.694  168.611   20.769  194.876   23.960   12.917   0.8040   13.875   0.8634 -0.9585047 1.179752 
1 1 1   11   31   10 o   7.0021   0.8576   51.838   11.525   56.836   15.447   45.562   17.309   7.4714   1.0337   6.5327   1.3686 0.9387236 1.715152 
1 1 1   11   31   11 o   3.5813   0.9250   6.9806   10.070   20.701   13.524 -10.0905   15.086   4.4685   1.3771   2.6941   1.2353 1.774369 1.849942 
1 1 1   11   31   12 o   5.1908   0.9468   30.181   9.8678   34.927   12.265   21.468   16.617   5.7546   1.1058   4.6269   1.5371 1.127689 1.893553 
1 1 1   11   31   13 o   17.982   0.5440  319.535   18.208  307.159   21.850  347.660   32.938   17.460   0.6257   18.505   0.8900 -1.044649 1.087937 
1 1 1   11   31   14 o   10.329   0.6307  102.748   12.409   91.063   15.057  127.489   21.909   9.4800   0.7941   11.179   0.9799 -1.698804 1.261310 
1 1 1   11   31   15 o   4.3423   1.0040   16.536   9.8733   10.206   12.153   28.822   16.932   3.5063   1.3014   5.1783   1.5293 -1.671998 2.008040 
1 1 1   11   31   16 o   13.115   0.6193  177.673   14.836  181.545   17.810  168.892   26.818   13.403   0.6644   12.827   1.0453 0.5750341 1.238621 
1 1 1   11   31   17 o   18.371   0.6278  347.248   22.276  356.651   28.306  331.951   36.103   18.750   0.7548   17.991   1.0034 0.7590237 1.255579 
1 1 1   11   31   18 o   7.0332   0.9526   52.087   13.088   43.878   17.586   62.281   19.597   6.3399   1.4219   7.7265   1.2682 -1.386579 1.905294 
1 1 1   11   31   19 o   12.458   0.6570  157.577   16.261  146.048   21.531  172.881   24.808   11.942   0.9015   12.974   0.9561 -1.031775 1.314048 
1 1 1   11   31   20 o   4.2160   1.0375   16.854   11.004   10.154   15.336   23.964   15.798   3.7028   1.4407   4.7292   1.4933 -1.026374 2.074973 
1 1 1   11   31   21 o   13.690   0.6793  190.732   18.145  182.564   23.041  204.067   29.440   13.348   0.8631   14.031   1.0491 -0.6836557 1.358514 
1 1 1   11   31   22 o   4.0045   1.4927   14.320   16.023   14.320   16.023   0.0000   0.0000   4.0045   1.4927  ?   ?       ?      ? 
1 1 1   11   31   23 o   5.4773   1.2071   32.794   12.867   32.794   12.867   0.0000   0.0000   5.4773   1.2071  ?   ?       ?      ? 
1 1 1   11   31   24 o   5.7163   1.1682   35.657   12.904   35.657   12.904   0.0000   0.0000   5.7163   1.1682  ?   ?       ?      ? 
1 1 1   11   31   25 o   4.9647   1.3115   27.682   13.217   27.682   13.217   0.0000   0.0000   4.9647   1.3115  ?   ?       ?      ? 
1 1 1   11   31   26 o   6.3979   1.0301   47.657   11.963   49.141   14.011   43.664   22.982   6.8096   1.0287   5.9862   1.7849 0.8233461 2.060145 
1 1 1   11   31   27 o   5.4522   1.1868   35.397   14.084   34.160   18.480   37.112   21.754   5.3669   1.6006   5.5375   1.7527 -0.1706700 2.373612 
1 1 1   11   31   28 o   4.7054   1.0879   24.083   14.403   42.869   18.323  -6.2873   23.298   6.0002   1.5240   3.4106   1.5529 2.589629 2.175776 
1 1 1   11   31   29 o   9.2833   0.9232   94.325   16.426   87.609   20.256  107.221   28.069   8.9439   1.1324   9.6228   1.4585 -0.6789017 1.846480 
1 1 1   11   31   30 o   11.424   0.8299  144.777   18.013  144.505   22.360  145.280   30.404   11.594   0.9643   11.253   1.3509 0.3407488 1.659737 
1 1 1   11   31   31 o   4.4467   1.1646   18.947   13.206   9.7119   15.877   39.682   23.790   3.4904   1.4289   5.4029   1.8394 -1.912466 2.329214 
1 1 1   11   32    0 o   11.899   0.5985  142.435   13.732  140.310   17.212  146.156   22.776   11.795   0.7297   12.003   0.9488 -0.2079477 1.196917 
1 1 1   11   32    1 o   14.121   0.5688  199.504   15.719  192.229   20.079  211.021   25.263   13.805   0.7272   14.437   0.8749 -0.6315794 1.137689 
1 1 1   11   32    2 o   14.975   0.5681  226.158   16.642  224.439   21.379  228.799   26.509   14.919   0.7165   15.031   0.8818 -0.1119537 1.136257 
1 1 1   11   32    3 o   14.183   0.5413  205.914   14.131  210.538   17.053  195.782   25.243   14.468   0.5893   13.897   0.9082 0.5709505 1.082666 
1 1 1   11   32    4 f   23.990   0.5326  576.779   23.633  569.945   28.381  592.235   42.684   23.802   0.5962   24.177   0.8827 -0.3750648 1.065195 
1 1 1   11   32    5 o   19.314   0.5191  374.751   18.733  371.651   22.711  381.350   33.137   19.221   0.5908   19.407   0.8538 -0.1860962 1.038246 
1 1 1   11   32    6 o   15.316   0.5710  236.931   17.325  234.848   22.930  239.703   26.448   15.249   0.7519   15.383   0.8597 -0.1335354 1.142066 
1 1 1   11   32    7 o   8.7483   0.6975   78.228   12.117   81.410   16.407   74.410   17.973   8.9553   0.9160   8.5414   1.0521 0.4139566 1.394998 
1 1 1   11   32    8 o   11.918   0.6206  147.057   14.466  165.709   19.428  123.849   21.672   12.805   0.7586   11.031   0.9823 1.774116 1.241174 
1 1 1   11   32    9 o   12.663   0.5989  162.869   15.001  164.698   19.865  160.442   22.881   12.759   0.7785   12.566   0.9104 0.1925879 1.197857 
1 1 1   11   32   10 o   11.645   0.6139  136.461   14.220  126.219   18.935  149.711   21.537   11.153   0.8489   12.138   0.8871 -0.9854994 1.227861 
1 1 1   11   32   11 o   8.6346   0.7222   76.493   12.344   77.957   16.427   74.594   18.707   8.7448   0.9393   8.5245   1.0972 0.2203131 1.444349 
1 1 1   11   32   12 o   11.903   0.5894  145.723   13.188  149.364   16.225  138.634   22.638   12.159   0.6672   11.647   0.9719 0.5117626 1.178860 
1 1 1   11   32   13 o   10.366   0.6290  108.863   12.287  107.567   15.012  111.494   21.388   10.305   0.7284   10.426   1.0257 -0.1212797 1.257966 
1 1 1   11   32   14 o   3.8114   0.9424   13.683   9.3196   19.504   11.610   3.1363   15.628   4.2889   1.2662   3.3340   1.3960 0.9548223 1.884718 
1 1 1   11   32   15 o   12.535   0.6059  162.333   14.063  166.129   17.068  154.309   24.818   12.814   0.6660   12.257   1.0124 0.5572987 1.211827 
1 1 1   11   32   16 o   21.182   0.5526  444.373   21.502  426.703   25.530  487.505   39.886   20.544   0.6214   21.820   0.9140 -1.276581 1.105191 
1 1 1   11   32   17 o   18.711   0.6049  350.546   22.211  321.947   28.339  396.097   35.764   17.769   0.7974   19.652   0.9099 -1.883221 1.209891 
1 1 1   11   32   18 o   10.327   0.7319  109.126   14.898  103.604   19.298  117.272   23.439   10.030   0.9620   10.623   1.1032 -0.5928278 1.463729 
1 1 1   11   32   19 o   4.4878   1.1014   20.508   12.044   22.119   15.767   18.252   18.663   4.5722   1.4963   4.4033   1.6165 0.1688113 2.202739 
1 1 1   11   32   20 o   4.7112   1.0548   23.820   11.221   28.292   16.159   19.655   15.595   5.0567   1.4941   4.3658   1.4892 0.6909022 2.109529 
1 1 1   11   32   21 o   8.8567   0.7624   81.049   13.416   70.214   17.955   94.744   20.186   8.1879   1.0964   9.5254   1.0596 -1.337547 1.524742 
1 1 1   11   32   22 o   6.7164   1.3101   49.771   16.967   49.771   16.967   0.0000   0.0000   6.7164   1.3101  ?   ?       ?      ? 
1 1 1   11   32   23 o   2.4962   1.1089  -2.7511   11.080  -2.7511   11.080   0.0000   0.0000   2.4962   1.1089  ?   ?       ?      ? 
1 1 1   11   32   24 o   7.6505   0.9187   61.303   14.057   61.303   14.057   0.0000   0.0000   7.6505   0.9187  ?   ?       ?      ? 
1 1 1   11   32   25 o   3.4919   1.3126   11.132   12.441   11.132   12.441   0.0000   0.0000   3.4919   1.3126  ?   ?       ?      ? 
1 1 1   11   32   26 o   6.5557   1.4551   50.159   18.580   50.159   18.580   0.0000   0.0000   6.5557   1.4551  ?   ?       ?      ? 
1 1 1   11   32   27 o   4.6851   1.1434   22.564   13.547   10.218   17.593   40.549   21.234   3.6878   1.5063   5.6825   1.7206 -1.994702 2.286725 
1 1 1   11   32   28 o   7.1142   1.0931   60.132   14.934   52.808   19.364   70.881   23.459   6.6143   1.4985   7.6142   1.5917 -0.9998260 2.186127 
1 1 1   11   32   29 o   7.1531   1.1066   62.499   14.976   59.082   18.839   68.366   24.685   7.0380   1.3877   7.2682   1.7242 -0.2301998 2.213254 
1 1 1   11   33    0 o   31.972   0.6285  1039.78   38.727  1046.04   48.764  1029.08   63.728   32.167   0.7580   31.777   1.0027 0.3902054 1.256980 
1 1 1   11   33    1 o   5.3508   0.9309   26.870   9.7724   17.176   11.938   46.556   17.013   4.0998   1.2985   6.6019   1.3344 -2.502068 1.861894 
1 1 1   11   33    2 o   17.363   0.5616  305.964   19.002  308.767   24.350  301.598   30.388   17.490   0.6961   17.237   0.8815 0.2527409 1.123222 
1 1 1   11   33    3 f   8.7427   0.6448   78.880   10.289   80.717   12.347   74.708   18.610   8.9420   0.6904   8.5433   1.0892 0.3986940 1.289549 
1 1 1   11   33    4 o   9.2730   0.6093   85.605   10.664   82.341   12.968   92.422   18.740   9.0265   0.7183   9.5195   0.9843 -0.4929457 1.218535 
1 1 1   11   33    5 o   10.825   0.5914  122.701   11.822  129.675   14.451  108.591   20.554   11.339   0.6372   10.312   0.9966 1.026369 1.182897 
1 1 1   11   33    6 f   11.205   0.6189  129.367   13.653  140.336   18.303  115.604   20.501   11.768   0.7777   10.643   0.9631 1.124671 1.237890 
1 1 1   11   33    7 o   12.113   0.6041  148.084   14.569  137.977   19.495  160.868   21.926   11.653   0.8365   12.574   0.8719 -0.9209862 1.208235 
1 1 1   11   33    8 o   10.483   0.6353  111.623   13.248  108.553   17.740  115.494   19.920   10.329   0.8588   10.637   0.9364 -0.3078289 1.270547 
1 1 1   11   33    9 o   9.6313   0.6603   94.908   12.624   96.217   16.926   93.269   18.950   9.7193   0.8707   9.5432   0.9929 0.1760864 1.320579 
1 1 1   11   33   10 o   6.1192   0.9229   40.554   10.920   42.412   14.841   38.361   16.124   6.2974   1.2224   5.9410   1.3829 0.3564286 1.845749 
1 1 1   11   33   11 o   8.9174   0.6918   80.782   12.282   73.704   16.455   89.684   18.455   8.4821   0.9700   9.3527   0.9866 -0.8705902 1.383595 
1 1 1   11   33   12 o   6.2445   0.8697   44.794   10.068   53.245   12.664   30.276   16.599   7.2217   0.8768   5.2674   1.5022 1.954252 1.739323 
1 1 1   11   33   13 o   5.3774   0.9205   30.170   9.5588   25.793   12.009   37.737   15.790   4.8794   1.2307   5.8753   1.3691 -0.9958515 1.840998 
1 1 1   11   33   14 o   15.506   0.5365  234.466   15.751  214.908   19.057  276.630   27.980   14.563   0.6543   16.449   0.8505 -1.885418 1.073061 
1 1 1   11   33   15 o   19.593   0.5451  385.124   19.776  375.361   23.704  407.480   35.871   19.258   0.6154   19.929   0.9000 -0.6713276 1.090291 
1 1 1   11   33   16 f   25.362   0.5781  658.430   26.500  659.625   31.417  655.486   49.333   25.522   0.6155   25.202   0.9787 0.3197441 1.156176 
1 1 1   11   33   17 o   6.7081   0.8661   48.110   10.693   48.056   13.112   48.218   18.476   6.8216   0.9611   6.5946   1.4411 0.2269626 1.732184 
1 1 1   11   33   18 o   9.3553   0.7528   92.196   13.802   96.773   18.117   85.866   21.306   9.6785   0.9359   9.0321   1.1794 0.6463900 1.505668 
1 1 1   11   33   19 o   13.257   0.6548  181.959   17.023  182.274   22.050  181.494   26.785   13.316   0.8279   13.198   1.0147 0.1182537 1.309637 
1 1 1   11   33   20 o   8.1700   0.8688   72.803   13.459   76.314   17.472   67.679   21.105   8.5393   1.0230   7.8008   1.4044 0.7385316 1.737529 
1 1 1   11   33   21 f   8.9985   0.7263   84.799   13.031   77.712   17.654   93.283   19.316   8.5876   1.0279   9.4094   1.0264 -0.8217783 1.452604 
1 1 1   11   33   22 o   5.6200   0.9744   36.338   11.256   23.357   15.799   49.718   16.040   4.5595   1.4981   6.6805   1.2463 -2.120946 1.948730 
1 1 1   11   33   23 o   6.6549   1.2965   49.893   16.636   49.893   16.636   0.0000   0.0000   6.6549   1.2965  ?   ?       ?      ? 
1 1 1   11   33   24 o   3.5686   1.3137   12.374   12.338   12.374   12.338   0.0000   0.0000   3.5686   1.3137  ?   ?       ?      ? 
1 1 1   11   33   25 o   8.6519   0.8396   78.611   14.529   78.611   14.529   0.0000   0.0000   8.6519   0.8396  ?   ?       ?      ? 
1 1 1   11   33   26 o   4.5488   1.5680   24.425   17.299   24.425   17.299   0.0000   0.0000   4.5488   1.5680  ?   ?       ?      ? 
1 1 1   11   33   27 o   3.8833   1.0920   14.481   12.662   14.925   17.003   13.930   18.970   3.8718   1.5141   3.8947   1.5739 -0.2290201E-01 2.183961 
1 1 1   11   33   28 o   5.4316   1.1342   39.169   13.872   48.483   18.115   25.962   21.572   6.2717   1.4698   4.5914   1.7279 1.680317 2.268498 
1 1 1   11   34    0 o   12.366   0.5826  149.648   13.877  135.433   17.119  176.889   23.699   11.561   0.7404   13.171   0.8997 -1.610214 1.165141 
1 1 1   11   34    1 o   6.3856   0.8438   41.580   10.026   38.747   12.253   47.318   17.437   6.1505   0.9961   6.6207   1.3623 -0.4702816 1.687639 
1 1 1   11   34    2 o   16.236   0.5850  279.177   17.958  310.771   22.861  228.259   29.022   17.537   0.6518   14.935   0.9716 2.601773 1.169968 
1 1 1   11   34    3 o   27.209   0.5535  747.571   27.543  741.576   32.830  761.817   50.611   27.108   0.6055   27.310   0.9266 -0.2017860 1.106923 
1 1 1   11   34    4 o   12.971   0.5385  166.188   13.105  158.181   15.809  183.773   23.429   12.514   0.6317   13.428   0.8724 -0.9136066 1.077086 
1 1 1   11   34    5 o   6.9683   0.7757   53.248   9.5490   57.553   11.643   44.404   16.688   7.5288   0.7733   6.4079   1.3450 1.120871 1.551472 
1 1 1   11   34    6 o   8.0826   0.7222   66.105   11.576   56.059   15.401   79.150   17.551   7.3827   1.0431   8.7824   0.9992 -1.399728 1.444417 
1 1 1   11   34    7 o   13.296   0.5838  178.317   15.447  162.204   20.644  198.813   23.283   12.622   0.8177   13.970   0.8333 -1.347260 1.167547 
1 1 1   11   34    8 o   26.368   0.5968  708.483   30.934  705.166   40.177  713.311   48.476   26.340   0.7627   26.396   0.9182 -0.5624580E-01 1.193647 
1 1 1   11   34    9 o   10.414   0.6349  111.744   13.072  116.493   17.463  105.692   19.714   10.688   0.8170   10.139   0.9722 0.5484266 1.269858 
1 1 1   11   34   10 o   6.5540   0.8258   45.667   10.527   48.691   14.475   42.272   15.338   6.8609   1.0549   6.2471   1.2709 0.6137877 1.651646 
1 1 1   11   34   11 o   4.3572   0.9602   19.310   9.5943   11.839   13.137   27.849   14.045   3.6713   1.3549   5.0430   1.3609 -1.371720 1.920435 
1 1 1   11   34   12 o   3.4469   0.9010   8.3762   8.3295   2.8774   10.683   16.901   13.302   2.8137   1.1641   4.0800   1.3755 -1.266236 1.801992 
1 1 1   11   34   13 o   4.0342   0.8405   10.693   8.5730  -3.4773   10.829   34.490   14.033   2.4514   1.0922   5.6170   1.2779 -3.165525 1.681061 
1 1 1   11   34   14 o   10.315   0.6273  112.582   12.040  119.108   14.833   99.976   20.616   10.823   0.6852   9.8073   1.0510 1.016037 1.254678 
1 1 1   11   34   15 o   19.966   0.5515  409.420   20.358  412.241   24.574  403.245   36.349   20.163   0.6094   19.768   0.9194 0.3946667 1.102986 
1 1 1   11   34   16 o   4.3007   0.8824   19.926   9.5987   33.236   12.348  -0.4026   15.259   5.5274   1.1542   3.0739   1.3351 2.453475 1.764864 
1 1 1   11   34   17 o   4.5907   0.9745   23.720   9.7953   27.595   12.529   17.627   15.709   4.9926   1.2559   4.1888   1.4903 0.8038301 1.948954 
1 1 1   11   34   18 o   28.101   0.5980  815.333   30.276  813.797   35.810  819.181   56.692   28.258   0.6336   27.944   1.0144 0.3142223 1.196028 
1 1 1   11   34   19 o   3.7112   0.9474   8.8562   10.298  -5.7373   14.106   25.508   15.068   2.6839   1.2167   4.7385   1.4524 -2.054625 1.894723 
1 1 1   11   34   20 f   3.5739   1.0024   9.6928   10.650   7.8193   14.431   11.934   15.783   3.4022   1.3735   3.7457   1.4604 -0.3435102 2.004798 
1 1 1   11   34   21 o   11.872   0.6825  147.604   15.910  142.648   20.502  155.108   25.227   11.678   0.8778   12.067   1.0453 -0.3887959 1.365019 
1 1 1   11   34   22 o   8.7639   0.7488   82.371   13.100   82.579   18.011   82.136   19.089   8.7949   1.0239   8.7329   1.0929 0.6205082E-01 1.497634 
1 1 1   11   34   23 o   4.9046   1.4867   28.669   15.848   28.669   15.848   0.0000   0.0000   4.9046   1.4867  ?   ?       ?      ? 
1 1 1   11   34   24 o   14.954   0.6432  230.765   19.237  230.765   19.237   0.0000   0.0000   14.954   0.6432  ?   ?       ?      ? 
1 1 1   11   34   25 o   5.1562   1.2464   31.086   12.711   31.086   12.711   0.0000   0.0000   5.1562   1.2464  ?   ?       ?      ? 
1 1 1   11   34   26 o   4.6757   1.4727   26.961   15.373   26.961   15.373   0.0000   0.0000   4.6757   1.4727  ?   ?       ?      ? 
1 1 1   11   35    0 o   9.0089   0.6786   83.220   11.271   82.979   13.543   83.764   20.331   9.0344   0.7495   8.9834   1.1316 0.5097103E-01 1.357291 
1 1 1   11   35    1 o   9.7401   0.6334   91.580   11.846   78.607   14.490  117.719   20.569   8.7771   0.8255   10.703   0.9609 -1.925976 1.266780 
1 1 1   11   35    2 o   21.634   0.5627  472.875   23.670  459.868   29.963  494.467   38.604   21.286   0.7038   21.982   0.8781 -0.6960201 1.125372 
1 1 1   11   35    3 o   12.740   0.5546  167.247   12.850  170.020   15.355  160.766   23.472   12.970   0.5920   12.511   0.9380 0.4582071 1.109196 
1 1 1   11   35    4 o   10.574   0.5733  109.072   11.357  100.565   13.609  128.580   20.609   9.9559   0.6835   11.192   0.9207 -1.236334 1.146652 
1 1 1   11   35    5 o   6.7121   0.7612   47.532   9.2541   47.836   11.256   46.896   16.256   6.8435   0.8224   6.5807   1.2812 0.2627554 1.522441 
1 1 1   11   35    6 o   4.5704   0.9751   21.757   9.7111   16.556   12.884   28.600   14.777   4.0367   1.3537   5.1040   1.4038 -1.067322 1.950185 
1 1 1   11   35    7 o   20.784   0.5728  444.179   23.403  458.983   30.723  423.715   36.122   21.244   0.7231   20.324   0.8886 0.9191628 1.145670 
1 1 1   11   35    8 o   21.803   0.5742  484.504   24.718  477.448   32.375  494.365   38.273   21.649   0.7477   21.957   0.8715 -0.3081379 1.148311 
1 1 1   11   35    9 o   7.5139   0.7347   58.208   10.992   51.153   14.974   66.454   16.189   7.0157   1.0671   8.0121   1.0103 -0.9964447 1.469496 
1 1 1   11   35   10 o   16.505   0.5589  275.382   18.292  255.831   24.049  302.219   28.176   15.832   0.7595   17.179   0.8201 -1.346791 1.117756 
1 1 1   11   35   11 o   9.5539   0.6758   94.862   12.611   70.599   17.449  121.394   18.247   8.2317   1.0599   10.876   0.8388 -2.644488 1.351667 
1 1 1   11   35   12 o   12.119   0.5652  151.709   13.132  154.886   16.500  146.219   21.690   12.338   0.6687   11.900   0.9113 0.4376583 1.130348 
1 1 1   11   35   13 o   9.3236   0.6881   98.516   11.561  118.528   14.649   65.475   18.823   10.785   0.6792   7.8624   1.1970 2.922455 1.376256 
1 1 1   11   35   14 o   8.1719   0.6747   69.537   10.689   69.824   13.581   69.070   17.326   8.2339   0.8247   8.1099   1.0682 0.1239433 1.349493 
1 1 1   11   35   15 o   13.775   0.5544  194.814   14.481  193.623   17.838  197.116   24.799   13.777   0.6474   13.774   0.9002 0.2593994E-02 1.108815 
1 1 1   11   35   16 o   3.1468   0.8856   4.1552   8.6904  -3.0736   11.432   14.050   13.375   2.5135   1.1209   3.7800   1.3714 -1.266471 1.771182 
1 1 1   11   35   17 o   5.4537   0.9239   33.683   9.7694   33.590   12.481   33.830   15.699   5.4967   1.1711   5.4108   1.4293 0.8591366E-01 1.847848 
1 1 1   11   35   18 o   3.8311   0.9628   15.145   9.2602   16.991   11.905   12.317   14.735   3.9552   1.3004   3.7069   1.4202 0.2483885 1.925662 
1 1 1   11   35   19 o   2.9959   0.8990   2.8389   9.2116   2.6753   11.895   3.0840   14.560   2.8649   1.2097   3.1269   1.3302 -0.2620077 1.797979 
1 1 1   11   35   20 o   6.4028   0.9278   46.096   11.750   28.990   15.875   66.822   17.474   4.9529   1.4850   7.8528   1.1126 -2.899956 1.855549 
1 1 1   11   35   21 o   6.5398   0.9742   52.013   12.507   65.471   16.707   34.855   18.864   7.7650   1.0758   5.3146   1.6244 2.450369 1.948366 
1 1 1   11   35   22 o   6.7236   0.9586   52.433   12.350   49.134   16.313   56.862   18.903   6.5120   1.2981   6.9353   1.4108 -0.4233217 1.917158 
1 1 1   11   35   23 o   10.373   0.7083  115.759   14.585  107.574   19.262  126.756   22.327   9.9769   0.9653   10.768   1.0367 -0.7915678 1.416550 
1 1 1   11   35   24 o   5.4073   1.4256   35.919   15.637   35.919   15.637   0.0000   0.0000   5.4073   1.4256  ?   ?       ?      ? 
1 1 1   11   36    0 o   4.5521   0.9730   23.281   9.9111   28.621   12.238   13.104   16.895   5.1245   1.2129   3.9796   1.5217 1.144890 1.945952 
1 1 1   11   36    1 o   13.350   0.6048  186.655   15.510  198.958   19.806  167.149   24.938   13.983   0.7082   12.717   0.9805 1.266412 1.209515 
1 1 1   11   36    2 o   16.901   0.5816  298.595   19.010  321.479   24.590  264.607   29.968   17.780   0.6915   16.021   0.9353 1.759077 1.163126 
1 1 1   11   36    3 o   3.3765   0.9219   5.9518   8.7715   0.3162   10.899   16.314   14.779   2.6691   1.1435   4.0838   1.4463 -1.414652 1.843749 
1 1 1   11   36    4 o   11.164   0.6072  130.658   12.867  137.453   16.128  118.756   21.343   11.623   0.6938   10.706   0.9968 0.9169579 1.214497 
1 1 1   11   36    5 o   8.4914   0.6590   76.099   10.197   78.792   12.279   70.115   18.302   8.7973   0.6979   8.1856   1.1179 0.6116905 1.317900 
1 1 1   11   36    6 o   9.3775   0.6971   92.694   12.821  108.620   17.710   75.159   18.584   10.278   0.8616   8.4774   1.0961 1.800230 1.394167 
1 1 1   11   36    7 o   9.1462   0.6739   86.882   12.280   90.243   16.875   83.098   17.905   9.3511   0.9023   8.9413   1.0012 0.4098129 1.347816 
1 1 1   11   36    8 o   28.003   0.6151  812.815   33.740  832.441   43.873  784.405   52.786   28.510   0.7694   27.496   0.9599 1.014288 1.230195 
1 1 1   11   36    9 o   9.5376   0.6531   94.105   12.442   91.581   17.078   96.959   18.163   9.4072   0.9077   9.6679   0.9393 -0.2607040 1.306248 
1 1 1   11   36   10 o   14.393   0.5705  212.475   16.331  206.846   21.847  219.606   24.588   14.196   0.7694   14.590   0.8426 -0.3940983 1.141057 
1 1 1   11   36   11 o   9.4615   0.5945   91.135   11.004   86.140   14.009   99.183   17.781   9.1545   0.7651   9.7684   0.9101 -0.6138887 1.188995 
1 1 1   11   36   12 o   4.9492   0.8961   27.657   8.8424   28.821   11.522   25.989   13.792   5.1041   1.1556   4.7943   1.3700 0.3097630 1.792277 
1 1 1   11   36   13 o   11.297   0.5747  134.015   12.393  138.608   15.562  126.050   20.493   11.629   0.6691   10.964   0.9345 0.6653433 1.149365 
1 1 1   11   36   14 o   8.5057   0.6288   73.664   10.466   66.709   13.259   85.159   17.046   8.0118   0.8275   8.9996   0.9470 -0.9878330 1.257608 
1 1 1   11   36   15 o   12.382   0.5541  155.495   13.238  146.597   16.473  171.719   22.243   11.941   0.6898   12.823   0.8673 -0.8813419 1.108168 
1 1 1   11   36   16 o   12.321   0.5651  156.040   13.360  151.638   16.605  164.118   22.496   12.140   0.6839   12.502   0.8997 -0.3619184 1.130124 
1 1 1   11   36   17 o   7.7379   0.6924   62.400   10.538   56.968   13.511   70.837   16.837   7.3440   0.9199   8.1318   1.0353 -0.7878036 1.384891 
1 1 1   11   36   18 o   10.441   0.6111  114.368   12.244  112.967   15.289  116.874   20.447   10.427   0.7331   10.454   0.9779 -0.2695656E-01 1.222213 
1 1 1   11   36   19 o   8.4081   0.6871   73.901   11.281   67.432   14.249   84.766   18.466   7.9713   0.8938   8.8449   1.0439 -0.8736153 1.374239 
1 1 1   11   36   20 o   16.743   0.5599  289.147   17.463  279.598   21.037  310.314   31.320   16.448   0.6395   17.037   0.9192 -0.5884724 1.119739 
1 1 1   11   36   21 o   9.7472   0.7362  105.627   14.072  114.906   18.819   93.859   21.193   10.342   0.9098   9.1527   1.1577 1.189042 1.472464 
1 1 1   11   37    0 o   7.7137   0.7432   60.303   11.268   51.437   14.408   74.261   18.079   7.0154   1.0269   8.4121   1.0746 -1.396741 1.486345 
1 1 1   11   37    1 o   6.4225   0.9049   45.474   11.075   47.464   14.143   42.317   17.809   6.7308   1.0506   6.1142   1.4737 0.6166492 1.809808 
1 1 1   11   37    2 o   8.0976   0.7532   68.241   12.023   65.423   15.609   72.353   18.854   7.9215   0.9852   8.2737   1.1394 -0.3521042 1.506303 
1 1 1   11   37    3 o   9.1106   0.6496   87.361   11.117   89.994   13.708   82.303   19.001   9.3749   0.7311   8.8463   1.0739 0.5285826 1.299187 
1 1 1   11   37    4 o   12.138   0.5838  149.210   13.874  139.277   17.657  165.238   22.431   11.649   0.7579   12.627   0.8882 -0.9786768 1.167630 
1 1 1   11   37    5 o   14.226   0.5542  209.273   15.079  211.765   18.844  204.839   25.141   14.406   0.6541   14.046   0.8950 0.3597240 1.108495 
1 1 1   11   37    6 o   8.5878   0.7498   78.343   12.776   68.350   18.219   88.009   17.919   8.0115   1.1371   9.1640   0.9777 -1.152529 1.499603 
1 1 1   11   37    7 o   13.574   0.6024  191.532   16.304  194.260   22.306  188.402   23.891   13.700   0.8141   13.448   0.8883 0.2514381 1.204883 
1 1 1   11   37    8 o   4.9918   0.9678   27.850   10.383   39.539   15.102   17.374   14.297   5.9164   1.3108   4.0673   1.4241 1.849127 1.935549 
1 1 1   11   37    9 o   3.7155   0.9757   12.017   9.8019   19.165   14.840   6.4850   13.055   4.2153   1.4523   3.2157   1.3035 0.9995985 1.951497 
1 1 1   11   37   10 o   7.0488   0.8434   53.304   11.521   65.122   17.676   44.575   15.191   7.7856   1.1351   6.3120   1.2476 1.473669 1.686711 
1 1 1   11   37   11 o   4.4661   0.9514   22.567   9.1979   22.828   13.155   22.318   12.865   4.4888   1.3532   4.4433   1.3379 0.4546213E-01 1.902881 
1 1 1   11   37   12 o   13.834   0.5424  196.989   14.604  192.796   18.554  203.819   23.679   13.694   0.6774   13.973   0.8473 -0.2788782 1.084803 
1 1 1   11   37   13 o   6.6640   0.7623   50.061   9.4351   56.790   12.270   40.322   14.759   7.3737   0.8320   5.9543   1.2776 1.419442 1.524635 
1 1 1   11   37   14 o   3.4404   0.8789   11.542   8.0105   15.899   10.830   6.2767   11.904   3.8016   1.2399   3.0792   1.2459 0.7224138 1.757722 
1 1 1   11   37   15 o   2.3809   0.7535  -3.7425   7.4810  -8.0969   10.332   1.0561   10.846   2.1214   0.9899   2.6404   1.1362 -0.5189462 1.506915 
1 1 1   11   37   16 o   4.9769   0.8879   27.886   8.8571   21.625   11.634   36.520   13.661   4.3254   1.2648   5.6285   1.2464 -1.303077 1.775765 
1 1 1   11   37   17 o   4.9812   0.9182   28.591   9.1083   25.670   11.752   32.986   14.414   4.6973   1.2347   5.2651   1.3595 -0.5677838 1.836441 
1 1 1   11   37   18 o   7.1778   0.7331   56.489   10.284   56.854   13.283   55.944   16.247   7.2769   0.9127   7.0787   1.1476 0.1981664 1.466287 
1 1 1   11   37   19 o   9.2366   0.6633   93.735   11.677   98.187   14.738   86.225   19.140   9.6533   0.7634   8.8200   1.0850 0.8333673 1.326639 
1 1 1   11   38    0 o   4.6040   0.9200   24.707   9.2417   31.308   12.045   15.258   14.410   5.3034   1.1672   3.9046   1.4224 1.398789 1.840040 
1 1 1   11   38    1 o   11.866   0.6012  148.169   13.860  153.968   17.857  139.383   21.983   12.223   0.7305   11.509   0.9550 0.7138176 1.202370 
1 1 1   11   38    2 o   4.4189   1.0182   20.859   10.220   16.437   13.143   27.621   16.252   3.9463   1.3663   4.8914   1.5099 -0.9450498 2.036358 
1 1 1   11   38    3 o   3.6112   0.9521   12.268   9.2925   15.195   11.869   7.6335   14.937   3.7979   1.2992   3.4245   1.3921 0.3733578 1.904172 
1 1 1   11   38    4 o   8.4073   0.7302   76.449   11.977   83.830   15.874   66.694   18.248   8.9521   0.8866   7.8625   1.1604 1.089628 1.460371 
1 1 1   11   38    5 f   2.1240   0.7165 -14.0703   8.4776 -13.9153   11.944 -14.2276   12.034   2.1236   1.0127   2.1243   1.0140 -0.6206036E-03 1.433082 
1 1 1   11   38    6 o   5.2790   1.0016   32.345   10.796   32.007   15.447   32.667   15.094   5.2466   1.4320   5.3114   1.4008 -0.6483555E-01 2.003244 
1 1 1   11   38    7 o   11.824   0.6445  149.934   14.854  179.786   20.527  117.118   21.522   13.163   0.7797   10.485   1.0263 2.677448 1.288925 
1 1 1   11   38    8 o   12.469   0.6112  162.982   15.221  164.090   21.037  161.765   22.050   12.530   0.8395   12.408   0.8885 0.1213017 1.222337 
1 1 1   11   38    9 o   3.0929   0.9111   3.6573   9.3418   9.6048   14.413  -0.6509   12.267   3.4808   1.3837   2.7049   1.1855 0.7759538 1.822113 
1 1 1   11   38   10 o   16.770   0.5868  294.917   19.641  294.569   26.944  295.311   28.690   16.785   0.8026   16.756   0.8561 0.2910233E-01 1.173541 
1 1 1   11   38   11 o   6.0040   0.8417   41.132   9.8748   25.610   13.766   57.586   14.173   4.6688   1.3789   7.3392   0.9656 -2.670351 1.683357 
1 1 1   11   38   12 o   11.839   0.6054  153.582   13.682  176.158   17.895  121.813   21.228   13.040   0.6862   10.639   0.9976 2.400396 1.210841 
1 1 1   11   38   13 o   4.5767   0.9721   25.027   9.8114   19.376   14.669   29.602   13.198   4.1332   1.4428   5.0202   1.3031 -0.8869901 1.944143 
1 1 1   11   38   14 o   7.3003   0.7960   59.965   11.216   52.303   16.179   67.053   15.562   6.7310   1.2478   7.8696   0.9888 -1.138562 1.592068 
1 1 1   11   38   15 o   9.6280   0.6696  100.851   12.782  111.160   17.712   89.647   18.464   10.203   0.8680   9.0534   1.0197 1.149090 1.339144 
1 1 1   11   39    0 f   9.7159   0.6384  100.720   11.848  103.485   14.876   95.923   19.593   9.9828   0.7451   9.4489   1.0368 0.5339336 1.276760 
1 1 1   11   39    1 o   10.429   0.6201  114.395   12.534  113.767   15.893  115.428   20.385   10.457   0.7599   10.400   0.9800 0.5686474E-01 1.240117 
1 1 1   11   39    2 o   3.6274   0.8752   12.283   8.7670   23.346   11.823  -1.2342   13.068   4.5068   1.2617   2.7479   1.2132 1.758967 1.750367 
1 1 1   11   39    3 o   6.7308   0.8401   53.187   10.273   59.831   12.904   41.687   16.977   7.5385   0.8559   5.9231   1.4458 1.615413 1.680148 
1 1 1   11   39    4 o   3.5426   0.9574   11.461   9.3664   9.5277   12.315   14.114   14.427   3.3239   1.2917   3.7612   1.4136 -0.4373517 1.914812 
1 1 1   11   39    5 o   5.2605   0.9765   32.740   10.355   32.934   13.780   32.489   15.694   5.3146   1.3058   5.2065   1.4523 0.1081424 1.953001 
1 1 1   11   39    6 o   8.9928   0.6582   86.677   11.530   88.562   14.857   83.822   18.283   9.1847   0.8088   8.8009   1.0387 0.3837891 1.316470 
1 1 1   11   39    7 o   15.731   0.5952  262.556   18.579  277.860   25.294  244.625   27.379   16.293   0.7762   15.169   0.9025 1.124021 1.190367 
1 1 1   11   39    8 o   5.6344   0.9443   37.597   10.490   34.429   15.308   40.401   14.402   5.3590   1.4094   5.9099   1.2571 -0.5509596 1.888616 
1 1 1   11   39    9 o   3.8438   0.9766   16.137   9.5388   15.626   14.313   16.546   12.794   3.8297   1.4141   3.8578   1.3474 -0.2810836E-01 1.953229 
1 1 1   11   39   10 o   13.284   0.6166  188.446   16.354  195.962   22.846  180.545   23.422   13.585   0.8408   12.983   0.9020 0.6022596 1.233165 
1 1 1   11   39   11 o   7.4058   0.7067   59.545   10.443   54.756   14.247   65.106   15.352   7.0815   1.0059   7.7302   0.9930 -0.6486912 1.413496 
1 1 1   11   40    0 o   5.2880   0.8703   29.598   8.8512   20.854   10.892   46.604   15.189   4.2333   1.2198   6.3427   1.2418 -2.109384 1.740677 
1 1 1   11   40    1 o   4.8593   0.9211   26.313   9.0572   19.532   11.448   37.662   14.810   4.0962   1.2677   5.6224   1.3366 -1.526224 1.842184 
1 1 1   11   40    2 f   3.4553   0.9055   11.180   8.4260   6.2835   11.170   17.645   12.835   2.9784   1.2063   3.9321   1.3509 -0.9536078 1.811091 
1 1 1   11   40    3 o   8.2194   0.6647   73.092   10.555   73.775   13.390   71.972   17.154   8.3524   0.8016   8.0863   1.0606 0.2660904 1.329473 
1 1 1   11   40    4 o   4.9933   0.9017   29.936   8.9965   31.884   11.696   27.114   14.078   5.2632   1.1438   4.7234   1.3943 0.5398202 1.803434 
1 1 1   11   40    5 o   5.7623   0.9149   40.009   10.195   43.126   13.309   35.582   15.861   6.1542   1.1226   5.3704   1.4450 0.7838330 1.829818 
1 1 1   11   40    6 o   2.5381   0.7893  -5.1272   8.7021   7.0132   11.528 -21.2095   13.268   3.0469   1.2285   2.0293   0.9914 1.017569 1.578582 
1 1 1   12    0    0 o   3.0578   1.1562   12.935   10.045   17.733   13.860   7.6251   14.579   3.4646   1.6928   2.6510   1.5754 -0.000000 0.000000 
1 1 1   12    0    1 o   24.385   0.7021  599.271   34.070  625.632   47.827  572.113   48.544   24.938   0.9622   23.832   1.0227 -0.000000 0.000000 
1 1 1   12    0    2 f   29.412   0.7399  870.270   43.382  889.146   61.042  851.005   61.666   29.739   1.0291   29.086   1.0633 -0.000000 0.000000 
1 1 1   12    0    3 o   3.5362   0.9719   15.028   9.7565  -7.9063   14.911   32.197   12.901   1.9161   1.2996   5.1563   1.4455 -0.000000 0.000000 
1 1 1   12    0    4 o   7.6837   0.9532   64.092   13.227   71.722   19.384   57.444   18.094   8.1766   1.2786   7.1907   1.4140 -0.000000 0.000000 
1 1 1   12    0    5 o   17.317   0.7020  303.457   24.108  291.574   34.271  315.096   33.919   16.973   1.0180   17.661   0.9669 -0.000000 0.000000 
1 1 1   12    0    6 o   8.9246   0.8541   85.031   14.065   98.026   19.615   71.276   20.179   9.7327   1.0373   8.1165   1.3572 -0.000000 0.000000 
1 1 1   12    0    7 o   34.161   0.7947  1172.18   54.140  1131.25   76.180  1213.95   76.958   33.554   1.1381   34.767   1.1093 -0.000000 0.000000 
1 1 1   12    0    8 o   17.785   0.7031  319.504   24.799  299.927   34.767  339.779   35.383   17.221   1.0176   18.349   0.9704 -0.000000 0.000000 
1 1 1   12    0    9 o   63.342   1.1301  4028.79  142.963  4019.51  201.813  4038.14  202.548   63.269   1.5972   63.416   1.5993 -0.000000 0.000000 
1 1 1   12    0   10 o   26.938   1.0419  729.559   55.944  729.559   55.944   0.0000   0.0000   26.938   1.0419   26.938   1.0419 -0.000000 0.000000 
1 1 1   12    0   11 o   65.123   1.6287  4257.43  211.834  4257.43  211.834   0.0000   0.0000   65.123   1.6287   65.123   1.6287 -0.000000 0.000000 
1 1 1   12    0   12 o   8.8006   1.2970   82.423   21.374   82.423   21.374   0.0000   0.0000   8.8006   1.2970   8.8006   1.2970 -0.000000 0.000000 
1 1 1   12    0   13 o   93.324   2.1733  8753.53  405.154  8753.53  405.154   0.0000   0.0000   93.324   2.1733   93.324   2.1733 -0.000000 0.000000 
1 1 1   12    0   14 o   84.618   2.0052  7192.37  338.924   0.0000   0.0000  7192.37  338.924   84.618   2.0052   84.618   2.0052 -0.000000 0.000000 
1 1 1   12    0   15 o   31.417   1.1099  991.672   69.544   0.0000   0.0000  991.672   69.544   31.417   1.1099   31.417   1.1099 -0.000000 0.000000 
1 1 1   12    0   16 o   24.184   1.0503  588.721   50.582   0.0000   0.0000  588.721   50.582   24.184   1.0503   24.184   1.0503 -0.000000 0.000000 
1 1 1   12    0   17 o   26.114   1.1152  686.405   58.004   0.0000   0.0000  686.405   58.004   26.114   1.1152   26.114   1.1152 -0.000000 0.000000 
1 1 1   12    0   18 o   38.681   0.8540  1502.09   65.895  1447.98   92.378  1558.14   94.023   37.968   1.2194   39.394   1.1959 -0.000000 0.000000 
1 1 1   12    0   19 o   47.249   0.9434  2242.59   88.894  2109.79  125.023  2378.37  126.418   45.826   1.3669   48.673   1.3008 -0.000000 0.000000 
1 1 1   12    0   20 o   13.421   0.9204  185.722   24.122  196.466   34.002  174.835   34.228   13.837   1.2522   13.004   1.3493 -0.000000 0.000000 
1 1 1   12    0   21 o   13.028   0.9703  175.260   24.345  150.006   33.482  203.589   35.462   11.975   1.4552   14.081   1.2837 -0.000000 0.000000 
1 1 1   12    0   22 o   3.6684   1.4310   12.170   17.729   33.196   24.783  -9.8695   25.373   4.7396   2.2708   2.5972   1.7419 -0.000000 0.000000 
1 1 1   12    0   23 o   3.8951   1.5480   19.505   18.463   12.899   25.223   27.130   27.098   3.4645   2.0659   4.3257   2.3059 -0.000000 0.000000 
1 1 1   12    0   24 o   21.506   0.7830  467.377   33.471  463.234   47.475  471.471   47.197   21.409   1.1157   21.603   1.0989 -0.000000 0.000000 
1 1 1   12    0   25 o   53.882   1.0231  2924.75  110.050  2867.48  155.751  2981.84  155.518   53.350   1.4622   54.414   1.4313 -0.000000 0.000000 
1 1 1   12    0   26 o   6.2629   1.3584   50.765   18.421   86.251   26.438   17.284   25.681   8.8230   1.6735   3.7028   2.1401 -0.000000 0.000000 
1 1 1   12    0   27 o   17.281   0.8221  304.301   28.011  274.027   39.321  335.492   39.912   16.381   1.2155   18.180   1.1071 -0.000000 0.000000 
1 1 1   12    0   28 o   2.8401   1.2551  -1.3719   15.964 -19.8994   22.930   16.053   22.237   2.1708   1.5072   3.5093   2.0074 -0.000000 0.000000 
1 1 1   12    0   29 o   4.9988   1.6351   36.909   18.083   33.444   25.038   40.686   26.144   4.7281   2.2805   5.2694   2.3437 -0.000000 0.000000 
1 1 1   12    0   30 o   16.797   0.8086  288.264   26.796  269.033   38.309  306.687   37.495   16.225   1.1955   17.369   1.0892 -0.000000 0.000000 
1 1 1   12    0   31 o   12.922   0.9302  173.468   23.276  153.925   32.600  193.792   33.245   12.129   1.3913   13.715   1.2350 -0.000000 0.000000 
1 1 1   12    0   32 o   13.907   0.8694  199.253   23.708  212.981   33.908  186.122   33.162   14.397   1.1967   13.416   1.2615 -0.000000 0.000000 
1 1 1   12    0   33 o   14.432   0.8749  214.877   24.763  228.509   34.831  200.946   35.211   14.923   1.1842   13.941   1.2882 -0.000000 0.000000 
1 1 1   12    0   34 o   7.6461   1.4753   72.864   19.771   88.680   27.567   56.111   28.371   8.8948   1.7401   6.3973   2.3828 -0.000000 0.000000 
1 1 1   12    0   35 o   11.579   1.4266  141.539   31.694  141.539   31.694   0.0000   0.0000   11.579   1.4266   11.579   1.4266 -0.000000 0.000000 
1 1 1   12    0   36 o   13.931   1.2785  200.911   34.931  200.911   34.931   0.0000   0.0000   13.931   1.2785   13.931   1.2785 -0.000000 0.000000 
1 1 1   12    0   37 o   16.709   1.2335  286.594   40.705  286.594   40.705   0.0000   0.0000   16.709   1.2335   16.709   1.2335 -0.000000 0.000000 
1 1 1   12    0   38 o   2.4606   1.6710 -12.4995   24.807   0.0000   0.0000 -12.4995   24.807   2.4606   1.6710   2.4606   1.6710 -0.000000 0.000000 
1 1 1   12    0   39 o   14.332   1.2655  212.934   35.623   0.0000   0.0000  212.934   35.623   14.332   1.2655   14.332   1.2655 -0.000000 0.000000 
1 1 1   12    0   40 o   3.0555   1.9358   4.7519   25.527   0.0000   0.0000   4.7519   25.527   3.0555   1.9358   3.0555   1.9358 -0.000000 0.000000 
1 1 1   12    0   41 o   24.878   0.7922  633.712   39.122  591.134   55.949  674.449   54.726   24.030   1.1705   25.726   1.0678 -0.000000 0.000000 
1 1 1   12    0   42 f   4.2691   2.2635   28.585   25.992   28.585   25.992   0.0000   0.0000   4.2691   2.2635   4.2691   2.2635 -0.000000 0.000000 
1 1 1   12    0   43 o   6.4453   1.7288   51.037   19.258   51.037   19.258   0.0000   0.0000   6.4453   1.7288   6.4453   1.7288 -0.000000 0.000000 
1 1 1   12    0   44 o   3.0065   1.7550   12.100   17.534   12.100   17.534   0.0000   0.0000   3.0065   1.7550   3.0065   1.7550 -0.000000 0.000000 
1 1 1   12    0   45 o   3.3741   1.8554   17.572   18.090   17.572   18.090   0.0000   0.0000   3.3741   1.8554   3.3741   1.8554 -0.000000 0.000000 
1 1 1   12    0   46 o   6.1429   1.7090   47.836   18.163   47.836   18.163   0.0000   0.0000   6.1429   1.7090   6.1429   1.7090 -0.000000 0.000000 
1 1 1   12    0   47 o   1.5004   1.0793 -25.6832   15.851 -25.6832   15.851   0.0000   0.0000   1.5004   1.0793   1.5004   1.0793 -0.000000 0.000000 
1 1 1   12    0   48 o   4.8882   1.9177   35.910   17.960   35.910   17.960   0.0000   0.0000   4.8882   1.9177   4.8882   1.9177 -0.000000 0.000000 
1 1 1   12    0   49 o   3.5660   1.8779   21.979   17.801   21.979   17.801   0.0000   0.0000   3.5660   1.8779   3.5660   1.8779 -0.000000 0.000000 
1 1 1   12    1    0 o   10.546   0.5095  111.531   10.732  104.889   15.197  118.138   15.158   10.232   0.7426   10.860   0.6979 -0.6281862 1.019066 
1 1 1   12    1    1 o   30.481   0.5237  930.822   31.928  931.303   45.121  930.339   45.185   30.489   0.7400   30.473   0.7414 0.1590157E-01 1.047477 
1 1 1   12    1    2 o   45.816   0.6372  2104.91   58.388  2080.27   82.491  2129.66   82.656   45.547   0.9056   46.085   0.8968 -0.5387192 1.274458 
1 1 1   12    1    3 o   39.913   0.5922  1597.04   47.263  1638.88   66.809  1555.12   66.870   40.438   0.8261   39.388   0.8489 1.049297 1.184464 
1 1 1   12    1    4 o   40.147   0.5956  1615.31   47.822  1628.45   67.664  1602.20   67.596   40.311   0.8393   39.984   0.8453 0.3268585 1.191176 
1 1 1   12    1    5 o   49.376   0.6716  2443.92   66.324  2426.70   93.799  2461.13   93.793   49.202   0.9532   49.551   0.9464 -0.3486900 1.343253 
1 1 1   12    1    6 o   28.305   0.5219  802.170   29.546  799.456   41.821  804.875   41.747   28.257   0.7400   28.353   0.7362 -0.9578514E-01 1.043856 
1 1 1   12    1    7 o   8.8992   0.5575   79.455   9.8941   86.156   13.975   72.719   14.010   9.2767   0.7532   8.5217   0.8220 0.7550268 1.114928 
1 1 1   12    1    8 o   65.883   0.8196  4351.20  107.995  4329.98  152.713  4372.42  152.744   65.722   1.1618   66.044   1.1564 -0.3220367 1.639222 
1 1 1   12    1    9 o   21.850   0.5001  478.079   21.835  455.011   30.858  501.210   30.900   21.321   0.7236   22.378   0.6904 -1.057171 1.000150 
1 1 1   12    1   10 o   10.424   0.7654  108.883   15.952  104.947   22.479  112.876   22.641   10.234   1.0982   10.614   1.0665 -0.3801842 1.530841 
1 1 1   12    1   11 o   78.211   1.3255  6149.21  207.333  6097.12  293.214  6201.30  293.211   77.878   1.8825   78.544   1.8665 -0.6660538 2.651017 
1 1 1   12    1   12 o   83.227   1.3962  6968.53  232.302  7212.31  328.547  6724.82  328.503   84.692   1.9397   81.763   2.0089 2.928581 2.792465 
1 1 1   12    1   13 o   24.810   0.7276  616.508   36.104  617.784   51.101  615.235   51.017   24.836   1.0288   24.785   1.0292 0.5131149E-01 1.455194 
1 1 1   12    1   14 o   23.366   1.0364  546.788   48.434   0.0000   0.0000  546.788   48.434  ?   ?    23.366   1.0364      ?      ? 
1 1 1   12    1   15 o   38.714   0.8466  1502.44   65.524  1455.11   92.667  1549.77   92.664   38.102   1.2160   39.325   1.1782 -1.222591 1.693179 
1 1 1   12    1   16 o   65.389   1.1595  4296.74  151.557  4454.63  214.389  4139.01  214.279   66.595   1.6096   64.182   1.6693 2.413261 2.318956 
1 1 1   12    1   17 o   26.743   0.7820  717.487   41.777  682.684   59.378  751.604   58.790   26.099   1.1376   27.388   1.0733 -1.289108 1.563951 
1 1 1   12    1   18 o   13.547   0.7823  192.482   19.220  206.300   23.269  162.809   34.098   14.355   0.8105   12.739   1.3383 1.615674 1.564624 
1 1 1   12    1   19 o   21.948   0.5385  482.237   23.634  473.079   33.227  491.614   33.624   21.737   0.7643   22.159   0.7587 -0.4219322 1.076934 
1 1 1   12    1   20 f   7.8910   0.8801   63.042   13.224   84.569   19.697   45.376   17.844   9.1841   1.0723   6.5980   1.3958 2.586075 1.760136 
1 1 1   12    1   21 o   13.223   0.6502  175.465   17.155  161.452   24.225  189.561   24.297   12.692   0.9544   13.754   0.8832 -1.062807 1.300376 
1 1 1   12    1   22 o   30.050   0.5634  904.587   33.861  893.881   47.793  915.377   47.980   29.871   0.8000   30.229   0.7936 -0.3574524 1.126861 
1 1 1   12    1   23 o   13.710   0.6286  188.713   17.217  195.416   24.111  181.740   24.592   13.959   0.8636   13.460   0.9135 0.4995470 1.257133 
1 1 1   12    1   24 o   8.7871   0.8079   77.628   14.195   77.376   19.833   77.892   20.324   8.7730   1.1304   8.8012   1.1546 -0.2821064E-01 1.615835 
1 1 1   12    1   25 o   18.539   0.5634  344.891   20.877  360.106   29.566  329.763   29.483   18.948   0.7802   18.130   0.8131 0.8182011 1.126867 
1 1 1   12    1   26 f   8.5613   0.8050   73.811   13.778   75.103   19.817   72.603   19.168   8.6333   1.1477   8.4894   1.1290 0.1439028 1.609919 
1 1 1   12    1   27 o   25.048   0.5431  629.894   27.204  615.748   38.459  644.060   38.486   24.765   0.7765   25.330   0.7597 -0.5650845 1.086280 
1 1 1   12    1   28 o   9.9641   0.7188   99.956   14.317   99.914   19.947  100.000   20.562   9.9630   1.0011   9.9652   1.0317 -0.2230644E-02 1.437545 
1 1 1   12    1   29 o   19.600   0.6759  388.231   24.838  382.718   43.311  390.933   30.319   19.472   1.1121   19.728   0.7684 -0.2559299 1.351793 
1 1 1   12    1   30 o   7.6386   1.0766   61.558   15.547   56.978   25.564   64.247   19.586   7.3118   1.7676   7.9655   1.2294 -0.6536913 2.153139 
1 1 1   12    1   31 o   9.3175   0.7511   88.073   13.922   96.451   19.429   79.232   19.959   9.7807   0.9932   8.8544   1.1271 0.9263554 1.502260 
1 1 1   12    1   32 o   6.7488   0.9942   47.998   13.322   67.968   19.126   29.178   18.567   8.1880   1.1680   5.3096   1.6091 2.878335 1.988333 
1 1 1   12    1   33 o   15.719   0.5764  248.876   18.117  253.021   25.616  244.727   25.628   15.851   0.8080   15.587   0.8221 0.2638702 1.152708 
1 1 1   12    1   34 o   15.132   0.5987  231.029   18.093  244.682   25.568  217.333   25.608   15.584   0.8203   14.680   0.8722 0.9038754 1.197375 
1 1 1   12    1   35 o   7.7064   1.0925   58.682   15.551   49.024   18.905   78.889   27.346   6.7986   1.4354   8.6143   1.6473 -1.815703 2.184952 
1 1 1   12    1   36 o   8.6378   1.2805   80.424   21.415   79.777   30.183   81.081   30.389   8.6018   1.8117   8.6738   1.8103 -0.7196522E-01 2.561097 
1 1 1   12    1   37 o   14.327   0.8793  209.749   25.165  197.092   35.428  222.637   35.752   13.883   1.2760   14.771   1.2102 -0.8887033 1.758600 
1 1 1   12    1   38 o   12.622   1.3245  163.715   33.437   0.0000   0.0000  163.715   33.437  ?   ?    12.622   1.3245      ?      ? 
1 1 1   12    1   39 o   12.093   0.9330  150.470   22.547  142.815   31.221  158.814   32.597   11.770   1.3263   12.416   1.3127 -0.6455917 1.866042 
1 1 1   12    1   40 o   16.840   0.8210  291.498   27.640  281.770   38.989  301.327   39.190   16.551   1.1779   17.129   1.1440 -0.5782604 1.641942 
1 1 1   12    1   41 o   9.8564   0.7569   99.970   14.897  106.485   21.094   93.487   21.042   10.186   1.0354   9.5271   1.1043 0.6586885 1.513837 
1 1 1   12    1   42 o   6.8901   1.1404   58.448   16.207   75.773   20.063   25.901   27.498   8.5393   1.1747   5.2409   1.9551 3.298400 2.280866 
1 1 1   12    1   43 o   7.1816   1.1515   55.498   15.431   50.370   18.823   66.007   26.946   6.7629   1.4360   7.6002   1.8004 -0.8372941 2.302925 
1 1 1   12    1   44 o   14.731   0.6085  223.552   17.851  199.924   25.210  247.310   25.279   13.927   0.9051   15.534   0.8137 -1.607287 1.217048 
1 1 1   12    1   45 o   15.672   0.5964  253.461   18.693  249.131   26.227  257.933   26.651   15.536   0.8441   15.809   0.8429 -0.2727489 1.192895 
1 1 1   12    1   46 o   5.3054   1.0739   32.952   12.240   25.018   17.569   40.434   17.062   4.7037   1.5808   5.9071   1.4540 -1.203411 2.147800 
1 1 1   12    1   47 o   5.4355   0.9905   33.053   12.312   10.915   16.933   57.882   17.933   3.7216   1.4930   7.1495   1.3021 -3.427855 1.981009 
1 1 1   12    1   48 o   3.3069   0.9904   3.7866   11.793  -5.8996   17.494   11.855   15.967   2.9398   1.3413   3.6739   1.4577 -0.7340806 1.980899 
1 1 1   12    1   49 o   4.4886   1.1231   24.200   12.927   16.624   18.319   31.715   18.244   3.9905   1.5683   4.9868   1.6079 -0.9962642 2.246118 
1 1 1   12    2    0 o   33.567   0.5381  1129.00   36.119  1148.22   51.182  1109.92   50.979   33.853   0.7560   33.282   0.7659 0.5702515 1.076104 
1 1 1   12    2    1 o   12.557   0.4973  158.111   12.464  146.051   17.576  170.313   17.678   12.074   0.7278   13.040   0.6778 -0.9659405 0.9945943 
1 1 1   12    2    2 o   46.591   0.6440  2176.80   60.006  2180.16   84.658  2173.41   85.066   46.628   0.9078   46.555   0.9136 0.7308960E-01 1.287941 
1 1 1   12    2    3 o   13.660   0.4883  186.984   13.307  170.241   18.663  204.296   18.978   13.037   0.7158   14.283   0.6643 -1.246153 0.9765602 
1 1 1   12    2    4 o   34.804   0.5590  1213.49   38.907  1223.37   55.077  1203.64   54.968   34.945   0.7880   34.662   0.7929 0.2833977 1.117918 
1 1 1   12    2    5 o   34.751   0.5596  1209.58   38.893  1219.01   55.032  1200.17   54.973   34.887   0.7887   34.616   0.7940 0.2709579 1.119196 
1 1 1   12    2    6 o   20.326   0.4922  413.777   19.998  424.526   28.132  402.798   28.433   20.593   0.6830   20.059   0.7087 0.5347118 0.9843079 
1 1 1   12    2    7 o   30.430   0.5355  927.075   32.584  943.200   46.080  910.947   46.082   30.695   0.7506   30.165   0.7638 0.5299587 1.070930 
1 1 1   12    2    8 o   23.029   0.5013  530.872   23.087  538.843   32.642  522.892   32.658   23.203   0.7034   22.856   0.7144 0.3463306 1.002587 
1 1 1   12    2    9 o   73.090   0.8870  5356.61  129.654  5351.86  183.342  5361.37  183.375   73.057   1.2548   73.122   1.2539 -0.6503296E-01 1.773901 
1 1 1   12    2   10 o   11.141   0.7894  127.672   16.867   86.097   23.798  169.635   23.909   9.2666   1.2841   13.016   0.9185 -3.749015 1.578759 
1 1 1   12    2   11 o   30.332   0.7622  922.827   46.144  991.006   65.274  854.718   65.241   31.455   1.0376   29.209   1.1168 2.246584 1.524408 
1 1 1   12    2   12 o   85.552   1.4278  7363.35  244.292  7441.35  345.469  7285.35  345.494   86.008   2.0084   85.096   2.0300 0.9117508 2.855606 
1 1 1   12    2   13 o   58.328   1.0644  3413.56  124.149  3342.86  175.517  3484.34  175.629   57.721   1.5204   58.934   1.4900 -1.212654 2.128804 
1 1 1   12    2   14 o   65.835   1.1603  4342.49  152.774   0.0000   0.0000  4342.49  152.774  ?   ?    65.835   1.1603      ?      ? 
1 1 1   12    2   15 o   42.440   0.8851  1806.32   75.081  1735.21  106.163  1877.48  106.198   41.602   1.2759   43.278   1.2269 -1.676071 1.770110 
1 1 1   12    2   16 o   72.877   1.2578  5340.12  183.327  5375.52  259.331  5304.75  259.195   73.119   1.7733   72.634   1.7843 0.4853058 2.515617 
1 1 1   12    2   17 o   22.594   0.7721  511.912   34.844  480.187   49.195  543.847   49.358   21.889   1.1237   23.298   1.0593 -1.408659 1.544285 
1 1 1   12    2   18 o   5.8460   1.2048   34.641   14.109   35.024   16.780   33.717   26.065   5.7941   1.4511   5.8979   1.9235 -0.1038280 2.409504 
1 1 1   12    2   19 o   50.195   0.6884  2525.04   69.089  2454.70   97.618  2595.64   97.795   49.493   0.9862   50.897   0.9607 -1.403812 1.376791 
1 1 1   12    2   20 o   11.552   0.6754  134.738   15.481  122.535   22.672  145.396   21.189   11.056   1.0253   12.047   0.8794 -0.9911366 1.350794 
1 1 1   12    2   21 o   31.520   0.5702  995.647   35.909  1051.16   50.918  940.718   50.649   32.396   0.7859   30.644   0.8264 1.751682 1.140406 
1 1 1   12    2   22 o   33.572   0.5788  1129.49   38.854  1106.40   55.081  1152.37   54.817   33.230   0.8288   33.915   0.8082 -0.6848869 1.157583 
1 1 1   12    2   23 o   24.670   0.5522  610.047   27.243  617.299   38.568  602.825   38.488   24.817   0.7771   24.524   0.7847 0.2932281 1.104351 
1 1 1   12    2   24 o   18.569   0.5624  345.835   20.882  340.738   29.757  350.780   29.310   18.434   0.8071   18.705   0.7835 -0.2711277 1.124875 
1 1 1   12    2   25 o   20.198   0.5509  409.156   22.251  401.729   31.311  416.734   31.627   20.012   0.7823   20.383   0.7758 -0.3708305 1.101767 
1 1 1   12    2   26 o   16.233   0.5806  264.816   18.818  247.297   26.602  282.365   26.624   15.693   0.8476   16.773   0.7937 -1.080118 1.161188 
1 1 1   12    2   27 o   21.056   0.5507  445.095   23.189  440.712   32.607  449.579   32.985   20.951   0.7782   21.161   0.7794 -0.2095776 1.101362 
1 1 1   12    2   28 o   12.577   0.6319  159.044   15.862  172.741   22.638  145.834   22.233   13.111   0.8633   12.042   0.9231 1.068525 1.263897 
1 1 1   12    2   29 o   5.2556   1.0290   27.966   12.110   12.112   17.121   43.841   17.132   4.0551   1.5363   6.4561   1.3693 -2.400991 2.057934 
1 1 1   12    2   30 o   10.014   0.7145  101.111   14.296  107.257   20.405   95.185   20.036   10.315   0.9891   9.7139   1.0313 0.6011925 1.428962 
1 1 1   12    2   31 o   18.048   0.5588  327.562   20.154  310.626   28.378  344.797   28.627   17.576   0.8073   18.521   0.7728 -0.9458084 1.117590 
1 1 1   12    2   32 o   24.030   0.5475  581.524   26.274  618.529   37.168  544.562   37.146   24.800   0.7494   23.261   0.7985 1.538975 1.095022 
1 1 1   12    2   33 o   12.783   0.6391  164.648   16.326  156.229   22.672  173.717   23.529   12.443   0.9110   13.123   0.8965 -0.6798258 1.278134 
1 1 1   12    2   34 o   17.135   0.7123  305.431   22.778  322.849   28.094  272.011   38.915   17.906   0.7845   16.363   1.1891 1.542789 1.424532 
1 1 1   12    2   35 o   19.096   0.6855  366.385   24.709  361.790   30.218  375.656   42.921   18.950   0.7973   19.242   1.1153 -0.2917786 1.370976 
1 1 1   12    2   36 o   6.9923   1.3710   53.094   19.909   57.864   27.309   47.684   29.085   7.3051   1.8633   6.6796   2.0117 0.6255050 2.742011 
1 1 1   12    2   37 o   15.330   0.8584  239.954   26.306  231.950   37.215  247.948   37.188   15.069   1.2348   15.591   1.1926 -0.5220098 1.716717 
1 1 1   12    2   38 o   14.566   0.8743  214.726   25.470   0.0000   0.0000  214.726   25.470  ?   ?    14.566   0.8743      ?      ? 
1 1 1   12    2   39 o   9.8801   1.1507  105.077   21.664   78.544   30.578  131.817   30.696   8.4616   1.8578   11.299   1.3584 -2.837015 2.301430 
1 1 1   12    2   40 o   8.5135   1.2166   79.034   20.303   94.250   28.537   63.438   28.890   9.4861   1.5042   7.5408   1.9127 1.945357 2.433294 
1 1 1   12    2   41 o   13.338   0.6456  181.568   17.222  182.983   24.369  180.156   24.341   13.391   0.9099   13.285   0.9161 0.1056814 1.291218 
1 1 1   12    2   42 o   8.2475   1.0266   66.470   14.397   59.983   16.425   87.991   29.916   7.6186   1.0779   8.8764   1.7474 -1.257730 2.053111 
1 1 1   12    2   43 o   14.312   0.7715  217.314   20.579  226.487   25.286  199.325   35.412   14.875   0.8500   13.750   1.2877 1.124559 1.542921 
1 1 1   12    2   44 o   13.453   0.6244  186.209   16.780  198.775   24.026  174.244   23.445   13.904   0.8640   13.002   0.9016 0.9020538 1.248768 
1 1 1   12    2   45 o   7.3495   0.9469   59.277   13.606   57.075   19.569   61.338   18.932   7.1333   1.4215   7.5656   1.2512 -0.4323750 1.893745 
1 1 1   12    2   46 f   4.8597   1.0545   26.559   11.814   15.627   16.646   37.656   16.771   4.0268   1.5174   5.6927   1.4646 -1.665971 2.108917 
1 1 1   12    2   47 o   9.7860   0.7507  103.883   14.423  123.834   20.254   83.353   20.545   10.825   0.9355   8.7469   1.1744 2.078152 1.501478 
1 1 1   12    2   48 o   6.1684   1.0793   46.060   13.241   51.714   19.513   41.234   18.027   6.5288   1.5224   5.8080   1.5304 0.7207937 2.158659 
1 1 1   12    2   49 o   6.9314   1.0002   58.997   13.570   73.784   18.778   42.833   19.633   8.1049   1.1585   5.7579   1.6308 2.346994 2.000385 
1 1 1   12    3    0 o   27.164   0.5018  739.511   27.246  711.602   38.612  767.192   38.453   26.652   0.7244   27.676   0.6947 -1.023417 1.003654 
1 1 1   12    3    1 o   15.344   0.4750  235.729   14.574  240.725   20.779  230.892   20.447   15.504   0.6701   15.184   0.6733 0.3200722 0.9499559 
1 1 1   12    3    2 o   7.0246   0.6186   49.422   8.6841   50.546   12.580   48.399   12.002   7.1007   0.8859   6.9486   0.8637 0.1520486 1.237188 
1 1 1   12    3    3 o   25.310   0.5024  642.272   25.394  680.889   35.849  603.376   35.978   26.075   0.6874   24.544   0.7329 1.531427 1.004839 
1 1 1   12    3    4 o   51.610   0.6892  2670.58   71.133  2725.30  100.650  2615.96  100.546   52.140   0.9652   51.081   0.9842 1.059177 1.378487 
1 1 1   12    3    5 o   64.072   0.8004  4117.67  102.559  4181.93  145.199  4053.69  144.882   64.572   1.1243   63.571   1.1395 1.000381 1.600817 
1 1 1   12    3    6 f   37.853   0.5835  1434.89   44.175  1424.54   62.462  1445.26   62.485   37.716   0.8281   37.990   0.8224 -0.2736588 1.167048 
1 1 1   12    3    7 o  103.495   1.1858 10767.86  245.433 10669.84  347.111 10865.87  347.079  103.021   1.6847  103.968   1.6692 -0.9471207 2.371537 
1 1 1   12    3    8 o   25.237   0.5103  637.529   25.753  643.657   36.383  631.376   36.459   25.359   0.7174   25.116   0.7258 0.2433491 1.020504 
1 1 1   12    3    9 o   34.905   0.5659  1219.96   39.490  1261.68   55.908  1178.42   55.788   35.502   0.7874   34.309   0.8130 1.192623 1.131812 
1 1 1   12    3   10 o   48.574   0.9457  2367.22   91.798  2474.39  129.786  2259.92  129.859   49.677   1.3063   47.470   1.3678 2.207756 1.891371 
1 1 1   12    3   11 o   65.330   1.1528  4284.68  150.625  4270.25  212.977  4299.13  213.054   65.220   1.6328   65.441   1.6278 -0.2209549 2.305600 
1 1 1   12    3   12 o   75.748   1.2923  5766.09  195.782  5802.17  276.871  5730.00  276.883   75.986   1.8219   75.510   1.8334 0.4764328 2.584684 
1 1 1   12    3   13 o   30.027   0.7622  903.465   45.745  864.030   64.637  943.036   64.748   29.369   1.1004   30.685   1.0551 -1.315495 1.524496 
1 1 1   12    3   14 o   47.903   0.9412  2297.62   90.172   0.0000   0.0000  2297.62   90.172  ?   ?    47.903   0.9412      ?      ? 
1 1 1   12    3   15 o   13.568   0.7646  184.612   20.726  193.199   29.199  175.891   29.424   13.887   1.0513   13.249   1.1104 0.6380167 1.529130 
1 1 1   12    3   16 o   10.409   0.9325  107.512   19.308   95.190   25.849  123.061   29.038   9.7416   1.3268   11.077   1.3108 -1.335084 1.865047 
1 1 1   12    3   17 o   38.510   0.8534  1487.64   65.571  1358.06   92.036  1621.22   93.443   36.802   1.2504   40.218   1.1617 -3.415318 1.706778 
1 1 1   12    3   18 o   43.495   0.7699  1872.40   63.314  1825.29   77.301  1968.43  110.358   42.689   0.9054   44.300   1.2456 -1.610828 1.539864 
1 1 1   12    3   19 o   22.111   0.5359  489.504   23.699  488.196   33.330  490.842   33.704   22.081   0.7547   22.141   0.7611 -0.5953598E-01 1.071863 
1 1 1   12    3   20 o   12.484   0.6292  156.123   15.679  156.383   22.911  155.895   21.502   12.493   0.9170   12.475   0.8618 0.1805305E-01 1.258387 
1 1 1   12    3   21 o   29.126   0.5594  850.041   32.559  810.684   45.996  889.568   46.095   28.449   0.8084   29.803   0.7733 -1.354092 1.118731 
1 1 1   12    3   22 o   24.382   0.5489  596.409   26.711  551.401   37.766  641.460   37.784   23.459   0.8049   25.306   0.7466 -1.846796 1.097859 
1 1 1   12    3   23 o   10.616   0.7141  113.141   15.160  112.957   21.222  113.334   21.663   10.607   1.0003   10.624   1.0195 -0.1688671E-01 1.428280 
1 1 1   12    3   24 o   21.217   0.5534  451.154   23.461  424.864   32.825  478.610   33.545   20.584   0.7973   21.849   0.7676 -1.265388 1.106816 
1 1 1   12    3   25 o   14.573   0.6032  214.187   17.483  190.361   24.923  237.271   24.532   13.768   0.9051   15.378   0.7976 -1.610360 1.206400 
1 1 1   12    3   26 o   6.1311   1.0674   39.622   13.027   35.943   18.462   43.271   18.385   5.8503   1.5522   6.4119   1.4656 -0.5616097 2.134847 
1 1 1   12    3   27 o   31.174   0.5638  975.948   35.153  972.391   49.690  979.511   49.738   31.117   0.7984   31.231   0.7963 -0.1140594 1.127650 
1 1 1   12    3   28 o   13.904   0.6068  194.266   16.872  191.992   23.840  196.547   23.883   13.822   0.8624   13.986   0.8538 -0.1636715 1.213556 
1 1 1   12    3   29 o   23.832   0.5421  570.641   25.830  589.653   36.634  551.843   36.427   24.228   0.7560   23.435   0.7772 0.7926483 1.084231 
1 1 1   12    3   30 o   3.3927   1.0165   0.8521   11.936   1.3270   16.476   0.3276   17.315   3.3774   1.4248   3.4079   1.4502 -0.3056359E-01 2.032963 
1 1 1   12    3   31 o   12.907   0.6300  167.745   16.260  163.548   22.881  172.027   23.110   12.743   0.8978   13.070   0.8841 -0.3275795 1.260024 
1 1 1   12    3   32 o   3.5926   0.9635  -1.4445   11.838   22.879   16.696 -26.0332   16.786   4.7795   1.5379   2.4057   1.1610 2.373786 1.926917 
1 1 1   12    3   33 o   25.342   0.5490  646.485   27.820  654.584   39.252  638.310   39.436   25.503   0.7696   25.181   0.7830 0.3218689 1.097903 
1 1 1   12    3   34 o   12.076   0.6578  147.259   15.882  146.939   22.712  147.565   22.217   12.062   0.9415   12.090   0.9188 -0.2853107E-01 1.315516 
1 1 1   12    3   35 o   16.821   0.7078  277.556   22.477  261.167   27.221  312.674   39.847   16.093   0.8458   17.549   1.1353 -1.456680 1.415694 
1 1 1   12    3   36 o   13.176   0.9244  177.165   24.334  185.421   35.422  169.787   33.487   13.464   1.3154   12.887   1.2992 0.5765781 1.848871 
1 1 1   12    3   37 o   17.897   1.1566  326.466   41.400   0.0000   0.0000  326.466   41.400  ?   ?    17.897   1.1566      ?      ? 
1 1 1   12    3   38 o   5.0977   1.6075   26.903   18.312   0.0000   0.0000   26.903   18.312  ?   ?    5.0977   1.6075      ?      ? 
1 1 1   12    3   39 o   18.022   0.8107  332.629   29.165  307.668   41.055  358.058   41.438   17.325   1.1849   18.719   1.1069 -1.394117 1.621455 
1 1 1   12    3   40 f   6.9668   1.1928   48.208   15.921   35.643   19.404   74.095   27.851   5.7268   1.6210   8.2067   1.7503 -2.479838 2.385576 
1 1 1   12    3   41 o   4.2880   1.5840   16.252   17.963   16.252   17.963   0.0000   0.0000   4.2880   1.5840  ?   ?       ?      ? 
1 1 1   12    3   42 f   3.5962   1.0478   5.6404   12.313   13.072   14.300 -15.6674   24.214   3.8434   1.4144   3.3491   1.5463 0.4942498 2.095638 
1 1 1   12    3   43 o   5.7234   1.1937   30.971   14.586   17.758   17.812   57.867   25.413   4.3372   1.5812   7.1097   1.7888 -2.772460 2.387461 
1 1 1   12    3   44 o   11.675   0.6742  141.762   15.645  126.031   22.357  156.856   21.901   11.011   1.0153   12.339   0.8875 -1.328438 1.348452 
1 1 1   12    3   45 o   12.800   0.6456  171.059   16.371  144.813   23.115  197.475   23.190   11.772   0.9818   13.827   0.8385 -2.055591 1.291163 
1 1 1   12    3   46 f   4.9632   1.1082   28.545   12.345   25.890   17.512   31.168   17.405   4.7638   1.5778   5.1625   1.5565 -0.3987069 2.216328 
1 1 1   12    3   47 o   5.8107   1.0678   40.075   12.574   34.902   17.444   45.670   18.141   5.4025   1.5397   6.2188   1.4799 -0.8163099 2.135592 
1 1 1   12    3   48 o   4.5773   1.1110   23.905   12.547   33.432   18.582   15.922   17.010   5.1894   1.6166   3.9653   1.5243 1.224158 2.221932 
1 1 1   12    3   49 o   4.2577   1.0607   18.704   12.379   3.8095   17.057   35.280   17.994   3.2583   1.4134   5.2571   1.5821 -1.998805 2.121478 
1 1 1   12    4    0 o   21.289   0.4803  454.098   20.436  472.293   28.867  435.818   28.935   21.717   0.6646   20.860   0.6936 0.8567657 0.9605978 
1 1 1   12    4    1 o   31.412   0.5279  988.886   33.135  940.661   46.814  1037.30   46.906   30.642   0.7639   32.181   0.7288 -1.538157 1.055759 
1 1 1   12    4    2 o   25.567   0.4994  655.020   25.521  680.719   35.993  629.040   36.190   26.073   0.6903   25.062   0.7220 1.010862 0.9988853 
1 1 1   12    4    3 o   69.984   0.8536  4917.01  119.473  4980.37  168.770  4853.37  169.152   70.438   1.1980   69.530   1.2164 0.9079742 1.707286 
1 1 1   12    4    4 o   38.477   0.5834  1482.91   44.890  1460.67   63.412  1505.26   63.557   38.187   0.8303   38.766   0.8197 -0.5792885 1.166765 
1 1 1   12    4    5 o   42.586   0.6171  1816.76   52.543  1867.09   74.401  1766.69   74.213   43.175   0.8616   41.997   0.8835 1.178581 1.234115 
1 1 1   12    4    6 o   48.695   0.6657  2375.74   64.803  2455.29   91.729  2296.47   91.562   49.510   0.9264   47.879   0.9562 1.630703 1.331331 
1 1 1   12    4    7 o   74.049   0.8957  5499.13  132.658  5520.91  187.620  5477.34  187.594   74.196   1.2643   73.902   1.2692 0.2941666 1.791492 
1 1 1   12    4    8 o   4.7521   0.8311   23.524   7.8541   22.991   10.976   24.084   11.244   4.6976   1.1721   4.8067   1.1786 -0.1091061 1.662193 
1 1 1   12    4    9 o   26.400   0.6240  691.348   31.241  677.878   38.316  718.062   53.960   26.025   0.7362   26.775   1.0077 -0.7499313 1.247937 
1 1 1   12    4   10 o   41.570   0.8657  1731.99   71.976  1729.98  101.750  1734.00  101.828   41.546   1.2245   41.595   1.2241 -0.4828262E-01 1.731417 
1 1 1   12    4   11 o   32.549   0.7810  1062.34   50.763  1130.31   71.839  994.550   71.741   33.592   1.0693   31.507   1.1385 2.085375 1.561916 
1 1 1   12    4   12 o   40.065   0.8557  1611.42   68.391  1746.69   96.746  1476.31   96.692   41.752   1.1586   38.378   1.2597 3.374168 1.711486 
1 1 1   12    4   13 o   12.578   0.7657  158.413   19.222  144.573   26.825  173.019   27.557   12.013   1.1165   13.144   1.0483 -1.130198 1.531482 
1 1 1   12    4   14 o   37.143   0.8275  1380.99   61.469   0.0000   0.0000  1380.99   61.469  ?   ?    37.143   0.8275      ?      ? 
1 1 1   12    4   15 o   39.307   0.8527  1548.77   67.033  1562.48   94.950  1535.14   94.648   39.480   1.2025   39.133   1.2093 0.3475456 1.705417 
1 1 1   12    4   16 o   29.785   0.7815  888.712   46.468  816.549   64.890  964.667   66.573   28.543   1.1367   31.028   1.0728 -2.484797 1.563005 
1 1 1   12    4   17 o   37.818   0.8465  1433.98   63.926  1330.38   89.681  1540.99   91.146   36.426   1.2310   39.209   1.1623 -2.783104 1.693009 
1 1 1   12    4   18 f   32.352   0.6920  1032.16   42.167  1001.05   51.228  1097.54   74.257   31.618   0.8101   33.086   1.1222 -1.468365 1.384033 
1 1 1   12    4   19 o   53.678   0.7163  2887.82   76.900  2870.08  108.704  2905.58  108.802   53.513   1.0157   53.843   1.0104 -0.3305817 1.432638 
1 1 1   12    4   20 f   46.979   0.6637  2211.91   62.358  2182.63   88.265  2241.09   88.112   46.667   0.9457   47.290   0.9316 -0.6224060 1.327485 
1 1 1   12    4   21 o   19.270   0.5657  372.411   21.761  398.365   30.761  346.413   30.787   19.944   0.7712   18.596   0.8278 1.348032 1.131383 
1 1 1   12    4   22 o   9.1991   0.7790   85.043   14.317   81.065   20.333   88.954   20.163   8.9846   1.1316   9.4137   1.0709 -0.4291239 1.558000 
1 1 1   12    4   23 o   14.306   0.6140  205.339   17.502  228.956   25.062  182.858   24.452   15.111   0.8293   13.501   0.9056 1.610126 1.227906 
1 1 1   12    4   24 o   44.040   0.6430  1946.69   56.630  1955.28   80.079  1938.10   80.095   44.137   0.9072   43.942   0.9114 0.1950607 1.285901 
1 1 1   12    4   25 o   24.330   0.5477  593.823   26.649  591.317   37.400  596.407   37.982   24.278   0.7702   24.382   0.7789 -0.1033936 1.095428 
1 1 1   12    4   26 o   17.772   0.5682  317.574   20.162  335.085   28.334  299.610   28.698   18.272   0.7753   17.273   0.8307 0.9989338 1.136328 
1 1 1   12    4   27 o   28.330   0.5529  805.940   31.321  789.915   44.257  822.021   44.333   28.047   0.7890   28.613   0.7747 -0.5664501 1.105736 
1 1 1   12    4   28 o   18.528   0.5549  344.724   20.559  336.352   28.992  353.194   29.159   18.301   0.7921   18.755   0.7774 -0.4540653 1.109815 
1 1 1   12    4   29 o   7.4037   0.9310   57.020   13.362   48.438   19.118   65.214   18.682   6.7762   1.4542   8.0312   1.1631 -1.255010 1.862092 
1 1 1   12    4   30 o   24.154   0.5424  586.146   26.198  601.912   37.127  570.510   36.974   24.479   0.7583   23.830   0.7758 0.6495914 1.084870 
1 1 1   12    4   31 o   42.073   0.6291  1783.40   52.937  1789.34   74.820  1777.44   74.907   42.144   0.8877   42.003   0.8917 0.1417503 1.258203 
1 1 1   12    4   32 o   18.593   0.5536  347.973   20.582  341.162   29.205  354.695   29.011   18.411   0.7931   18.776   0.7726 -0.3647099 1.107203 
1 1 1   12    4   33 o   20.036   0.5534  404.425   22.136  375.992   31.201  433.242   31.411   19.322   0.8074   20.749   0.7569 -1.427788 1.106721 
1 1 1   12    4   34 o   14.787   0.7406  215.196   20.644  203.732   24.995  239.801   36.617   14.211   0.8794   15.362   1.1918 -1.150860 1.481130 
1 1 1   12    4   35 o   8.3661   1.1304   79.742   16.723   89.463   20.160   58.297   29.944   9.3940   1.0730   7.3383   1.9900 2.055641 2.260884 
1 1 1   12    4   36 o   18.438   0.8184  345.964   30.171  344.337   42.172  347.669   43.181   18.397   1.1462   18.479   1.1684 -0.8260155E-01 1.636714 
1 1 1   12    4   37 o   11.544   0.9766  135.130   22.547   0.0000   0.0000  135.130   22.547  ?   ?    11.544   0.9766      ?      ? 
1 1 1   12    4   38 o   16.433   0.8335  273.078   27.394   0.0000   0.0000  273.078   27.394  ?   ?    16.433   0.8335      ?      ? 
1 1 1   12    4   39 o   12.885   0.9212  171.411   23.689  182.296   33.314  160.278   33.691   13.314   1.2511   12.455   1.3525 0.8588724 1.842400 
1 1 1   12    4   40 o   5.0773   1.1731   27.043   15.153   39.505   18.476   1.4373   26.483   6.0183   1.5312   4.1363   1.7776 1.881936 2.346160 
1 1 1   12    4   41 o   4.7622   1.4280   24.233   14.679   24.233   14.679   0.0000   0.0000   4.7622   1.4280  ?   ?       ?      ? 
1 1 1   12    4   42 o   7.7668   1.0547   66.382   13.923   67.441   16.127   63.283   27.590   8.0923   0.9964   7.4414   1.8592 0.6509190 2.109340 
1 1 1   12    4   43 o   11.165   0.8388  121.803   17.700  105.632   21.257  158.370   31.965   10.091   1.0532   12.239   1.3059 -2.147318 1.677698 
1 1 1   12    4   44 o   4.6169   1.0898   21.351   12.662   33.717   17.744   8.5182   18.076   5.4671   1.5510   3.7667   1.5313 1.700466 2.179567 
1 1 1   12    4   45 o   2.7479   0.8956 -12.5787   11.697 -22.5784   16.290  -1.9352   16.806   2.3742   1.1453   3.1216   1.3772 -0.7473764 1.791179 
1 1 1   12    4   46 o   3.8000   1.0122   9.6392   11.743  -5.9360   16.681   24.941   16.533   2.9185   1.3231   4.6814   1.5322 -1.762876 2.024411 
1 1 1   12    4   47 o   9.0140   0.7675   87.772   13.822   92.445   19.598   83.147   19.498   9.2701   1.0570   8.7580   1.1131 0.5121202 1.535055 
1 1 1   12    4   48 o   2.4091   0.8166 -18.0428   11.292 -17.1576   16.124 -18.8948   15.819   2.4477   1.1699   2.3704   1.1397 0.7735276E-01 1.633229 
1 1 1   12    5    0 f   43.038   0.6087  1856.27   52.393  1887.97   74.113  1824.60   74.076   43.406   0.8537   42.670   0.8680 0.7362518 1.217478 
1 1 1   12    5    1 o   71.052   0.8579  5068.42  121.911  5094.04  172.187  5042.67  172.631   71.233   1.2086   70.871   1.2179 0.3621674 1.715830 
1 1 1   12    5    2 o   16.733   0.4784  280.347   16.004  287.727   22.635  272.969   22.632   16.953   0.6676   16.512   0.6853 0.4409981 0.9567118 
1 1 1   12    5    3 o   55.000   0.7154  3033.05   78.659  3126.62  111.129  2939.11  111.352   55.853   0.9948   54.148   1.0282 1.704868 1.430725 
1 1 1   12    5    4 o   15.568   0.4831  242.778   15.030  248.693   21.003  236.571   21.516   15.763   0.6662   15.373   0.6998 0.3896980 0.9662279 
1 1 1   12    5    5 o   59.717   0.7607  3575.11   90.806  3709.70  128.553  3441.09  128.285   60.842   1.0565   58.593   1.0947 2.248722 1.521344 
1 1 1   12    5    6 o   23.624   0.5021  558.623   23.725  554.084   33.551  563.162   33.553   23.528   0.7130   23.720   0.7073 -0.1921387 1.004282 
1 1 1   12    5    7 o   32.461   0.5478  1054.82   35.560  1063.68   50.231  1045.93   50.347   32.597   0.7705   32.324   0.7788 0.2734070 1.095517 
1 1 1   12    5    8 o   34.550   0.5615  1195.09   38.793  1172.35   54.867  1217.83   54.855   34.221   0.8017   34.879   0.7863 -0.6581039 1.122937 
1 1 1   12    5    9 o   12.980   0.6292  170.910   15.393  175.587   18.982  161.930   26.305   13.246   0.7165   12.715   1.0344 0.5309572 1.258354 
1 1 1   12    5   10 o   81.696   1.3736  6711.76  224.391  6565.11  317.230  6858.60  317.444   80.798   1.9631   82.593   1.9217 -1.795914 2.747153 
1 1 1   12    5   11 o   64.207   1.1391  4139.01  146.234  4243.91  206.742  4033.98  206.869   65.024   1.5897   63.389   1.6317 1.634945 2.278119 
1 1 1   12    5   12 o   40.097   0.8528  1611.20   68.379  1578.73   96.641  1643.75   96.764   39.691   1.2174   40.502   1.1946 -0.8106003 1.705597 
1 1 1   12    5   13 o   45.154   1.2842  2043.60  115.973   0.0000   0.0000  2043.60  115.973  ?   ?    45.154   1.2842      ?      ? 
1 1 1   12    5   14 o   28.493   0.7560  812.613   43.085   0.0000   0.0000  812.613   43.085  ?   ?    28.493   0.7560      ?      ? 
1 1 1   12    5   15 o   30.949   0.7779  960.119   48.134  989.997   68.049  930.202   68.094   31.432   1.0825   30.466   1.1175 0.9660587 1.555824 
1 1 1   12    5   16 o   22.478   0.7606  505.315   33.893  418.643   46.647  602.243   49.329   20.438   1.1412   24.519   1.0059 -4.081425 1.521253 
1 1 1   12    5   17 o   40.613   0.7499  1642.19   57.314  1621.93   69.856  1683.92  100.249   40.246   0.8679   40.980   1.2232 -0.7342453 1.499769 
1 1 1   12    5   18 o   43.369   0.7685  1854.75   63.058  1793.75   76.912  1979.84  110.137   42.315   0.9088   44.422   1.2397 -2.107117 1.537090 
1 1 1   12    5   19 o   68.502   0.8490  4709.54  116.253  4891.31  164.418  4527.82  164.395   69.829   1.1773   67.176   1.2236 2.653107 1.698014 
1 1 1   12    5   20 o   22.585   0.5425  511.082   24.491  500.724   34.988  521.034   34.295   22.360   0.7824   22.810   0.7518 -0.4503136 1.085017 
1 1 1   12    5   21 f   23.187   0.5491  538.575   25.459  543.556   35.797  533.477   36.216   23.296   0.7683   23.078   0.7846 0.2177811 1.098170 
1 1 1   12    5   22 o   64.255   0.8115  4149.60  104.245  4005.08  147.389  4294.25  147.460   63.130   1.1673   65.380   1.1277 -2.249985 1.623093 
1 1 1   12    5   23 o   39.747   0.6153  1584.90   48.908  1555.59   69.225  1614.11   69.107   39.379   0.8790   40.116   0.8613 -0.7364540 1.230644 
1 1 1   12    5   24 o   36.681   0.5961  1350.12   43.725  1322.32   61.795  1378.01   61.878   36.302   0.8511   37.061   0.8348 -0.7589149 1.192203 
1 1 1   12    5   25 o   17.060   0.5761  292.054   19.654  285.759   27.599  298.531   27.996   16.873   0.8179   17.246   0.8117 -0.3734341 1.152254 
1 1 1   12    5   26 o   9.0015   0.7712   81.628   13.841   73.249   19.315   90.472   19.844   8.5241   1.1329   9.4790   1.0467 -0.9548912 1.542462 
1 1 1   12    5   27 o   2.6655   0.8752 -14.5082   11.268 -19.0505   15.870  -9.8914   16.000   2.5016   1.1856   2.8293   1.2877 -0.3276236 1.750375 
1 1 1   12    5   28 o   9.7362   0.7312   95.544   14.232   98.181   20.061   92.873   20.195   9.8727   1.0160   9.5996   1.0518 0.2730999 1.462388 
1 1 1   12    5   29 o   13.415   0.6193  181.301   16.598  172.941   23.582  189.509   23.367   13.106   0.8996   13.725   0.8513 -0.6182661 1.238565 
1 1 1   12    5   30 o   30.288   0.5589  921.971   33.844  891.159   47.811  952.918   47.914   29.778   0.8028   30.797   0.7779 -1.019232 1.117852 
1 1 1   12    5   31 o   4.2522   1.0969   15.134   12.124   17.204   17.625   13.274   16.703   4.4126   1.5777   4.0918   1.5243 0.3208137 2.193738 
1 1 1   12    5   32 o   5.3330   1.0316   27.792   12.736   7.6012   17.687   49.532   18.354   3.8144   1.5274   6.8517   1.3869 -3.037341 2.063120 
1 1 1   12    5   33 o   10.564   0.7219  113.259   15.191  102.694   21.630  123.541   21.339   10.070   1.0740   11.058   0.9648 -0.9883327 1.443720 
1 1 1   12    5   34 o   37.070   0.7341  1384.22   51.268  1370.62   62.626  1411.85   89.269   36.870   0.8493   37.269   1.1976 -0.3996201 1.468187 
1 1 1   12    5   35 o   4.0554   1.5575   11.755   17.748   11.755   17.748   0.0000   0.0000   4.0554   1.5575  ?   ?       ?      ? 
1 1 1   12    5   36 o   20.622   0.6859  425.028   26.560  414.751   32.231  446.775   46.885   20.280   0.7946   20.963   1.1182 -0.6830120 1.371823 
1 1 1   12    5   37 o   24.093   0.7903  585.975   38.081   0.0000   0.0000  585.975   38.081  ?   ?    24.093   0.7903      ?      ? 
1 1 1   12    5   38 o   14.705   0.8516  218.813   25.045   0.0000   0.0000  218.813   25.045  ?   ?    14.705   0.8516      ?      ? 
1 1 1   12    5   39 f   14.846   0.8411  225.947   24.958  219.779   34.505  232.715   36.144   14.638   1.1786   15.055   1.2004 -0.4175634 1.682277 
1 1 1   12    5   40 o   19.433   0.7955  383.117   30.919  383.117   30.919   0.0000   0.0000   19.433   0.7955  ?   ?       ?      ? 
1 1 1   12    5   41 o   3.2627   1.3319   4.8970   13.748   4.8970   13.748   0.0000   0.0000   3.2627   1.3319  ?   ?       ?      ? 
1 1 1   12    5   42 o   20.503   0.7097  467.200   23.958  499.178   27.657  371.061   47.953   22.210   0.6226   18.797   1.2756 3.412979 1.419412 
1 1 1   12    5   43 o   5.8376   1.1697   36.931   13.096   35.533   15.229   40.899   25.659   5.6777   1.3592   5.9976   1.9041 -0.3198600 2.339445 
1 1 1   12    5   44 o   16.163   0.7732  287.734   22.416  310.521   27.110  238.482   39.857   17.410   0.7786   14.915   1.3361 2.494826 1.546396 
1 1 1   12    5   45 o   16.580   0.5882  284.827   19.469  305.366   27.603  264.495   27.464   17.195   0.8027   15.965   0.8601 1.229575 1.176461 
1 1 1   12    5   46 o   5.6478   1.0723   37.576   12.910   24.313   18.315   50.674   18.201   4.6542   1.6128   6.6414   1.4136 -1.987166 2.144648 
1 1 1   12    5   47 o   4.5775   1.1006   23.077   12.427   33.955   18.405   13.960   16.848   5.2823   1.6024   3.8726   1.5092 1.409697 2.201170 
1 1 1   12    5   48 o   8.1341   0.8211   73.461   13.356   74.538   18.943   72.397   18.835   8.1974   1.1554   8.0709   1.1668 0.1264591 1.642117 
1 1 1   12    6    0 o   17.900   0.4703  321.130   16.811  302.345   23.855  339.661   23.693   17.378   0.6864   18.421   0.6431 -1.042492 0.9405736 
1 1 1   12    6    1 o   9.3404   0.5408   87.477   10.053   98.775   14.368   76.641   14.072   9.9327   0.7233   8.7481   0.8043 1.184567 1.081665 
1 1 1   12    6    2 o   68.412   0.8337  4694.10  114.064  4695.71  161.088  4692.49  161.535   68.424   1.1771   68.400   1.1808 0.2407837E-01 1.667330 
1 1 1   12    6    3 o   43.696   0.6210  1912.28   54.269  1914.90   76.650  1909.65   76.847   43.726   0.8765   43.666   0.8799 0.6028366E-01 1.241989 
1 1 1   12    6    4 o   79.413   0.9439  6327.91  149.897  6414.72  211.949  6241.05  212.024   79.960   1.3253   78.866   1.3442 1.093559 1.887701 
1 1 1   12    6    5 o   7.2708   0.6141   53.543   8.8281   60.000   12.146   46.312   12.853   7.7417   0.7845   6.7999   0.9451 0.9418335 1.228268 
1 1 1   12    6    6 o   27.753   0.5202  770.933   28.873  764.636   40.754  777.279   40.912   27.639   0.7372   27.867   0.7341 -0.2276688 1.040382 
1 1 1   12    6    7 o   56.798   0.7366  3232.22   83.665  3166.34  118.387  3297.95  118.253   56.218   1.0529   57.377   1.0305 -1.158649 1.473280 
1 1 1   12    6    8 o   32.501   0.5509  1057.29   35.808  1037.24   50.468  1077.62   50.815   32.191   0.7839   32.812   0.7743 -0.6209488 1.101860 
1 1 1   12    6    9 o   31.381   0.6731  999.240   39.640  1025.58   48.662  947.283   68.340   32.011   0.7601   30.750   1.1112 1.261114 1.346298 
1 1 1   12    6   10 o   83.457   1.3977  7005.26  233.291  6954.90  329.850  7055.67  329.996   83.155   1.9833   83.759   1.9699 -0.6035080 2.795390 
1 1 1   12    6   11 o   6.6419   1.0001   45.735   13.159   33.797   18.736   57.354   18.485   5.7188   1.5838   7.5650   1.2217 -1.846296 2.000290 
1 1 1   12    6   12 o   50.724   0.9715  2579.80   98.555  2600.28  139.236  2559.25  139.518   50.926   1.3670   50.522   1.3808 0.4047470 1.943021 
1 1 1   12    6   13 o   69.176   1.2044  4795.79  166.633   0.0000   0.0000  4795.79  166.633  ?   ?    69.176   1.2044      ?      ? 
1 1 1   12    6   14 o   42.771   0.8850  1831.79   75.708   0.0000   0.0000  1831.79   75.708  ?   ?    42.771   0.8850      ?      ? 
1 1 1   12    6   15 o   26.879   0.7557  723.971   40.621  733.184   57.342  714.690   57.553   27.051   1.0599   26.707   1.0775 0.3442287 1.511424 
1 1 1   12    6   16 o   14.252   0.8251  206.175   23.205  226.363   31.436  182.006   34.396   15.031   1.0457   13.472   1.2766 1.559199 1.650204 
1 1 1   12    6   17 o   89.358   1.2476  7859.79  212.051  7494.72  259.472  8593.95  367.953   86.378   1.5020   92.339   1.9924 -5.960701 2.495113 
1 1 1   12    6   18 o  103.065   1.4296 10580.27  279.296 10299.02  341.928 11144.13  484.150  101.170   1.6899  104.959   2.3064 -3.789513 2.859192 
1 1 1   12    6   19 o   19.751   0.5502  390.685   21.735  388.229   30.823  393.114   30.653   19.689   0.7827   19.813   0.7736 -0.1238346 1.100479 
1 1 1   12    6   20 o   19.271   0.5524  372.017   21.272  370.147   30.704  373.744   29.497   19.223   0.7986   19.318   0.7635 -0.9455872E-01 1.104831 
1 1 1   12    6   21 o   25.503   0.5456  651.225   27.781  706.129   39.815  599.138   38.780   26.551   0.7498   24.454   0.7929 2.096443 1.091284 
1 1 1   12    6   22 o   36.818   0.5952  1359.81   43.799  1297.45   61.845  1422.55   62.036   35.969   0.8597   37.667   0.8235 -1.698498 1.190460 
1 1 1   12    6   23 o   26.003   0.5503  677.963   28.615  695.915   40.540  660.138   40.396   26.347   0.7693   25.659   0.7872 0.6877098 1.100690 
1 1 1   12    6   24 o   31.929   0.5675  1022.72   36.238  1037.64   51.433  1008.02   51.066   32.161   0.7996   31.698   0.8055 0.4630356 1.135013 
1 1 1   12    6   25 o   6.5446   1.0096   45.393   12.872   52.892   17.898   37.359   18.526   7.1289   1.3033   5.9603   1.5423 1.168619 2.019241 
1 1 1   12    6   26 o   39.510   0.6102  1568.75   48.213  1581.91   68.130  1555.55   68.239   39.677   0.8585   39.343   0.8672 0.3339157 1.220319 
1 1 1   12    6   27 o   11.505   0.6638  133.247   15.253  124.924   21.539  141.619   21.602   11.143   0.9665   11.868   0.9101 -0.7253380 1.327546 
1 1 1   12    6   28 o   21.718   0.5460  473.705   23.712  464.053   33.331  483.594   33.739   21.493   0.7754   21.942   0.7688 -0.4486923 1.091922 
1 1 1   12    6   29 o   15.549   0.5799  243.229   18.018  230.974   25.410  255.623   25.553   15.153   0.8384   15.945   0.8013 -0.7921133 1.159731 
1 1 1   12    6   30 o   23.220   0.5408  541.749   25.113  533.426   35.507  550.080   35.525   23.041   0.7705   23.399   0.7591 -0.3585434 1.081629 
1 1 1   12    6   31 o   34.137   0.5776  1173.16   39.438  1169.67   55.756  1176.65   55.791   34.086   0.8179   34.188   0.8159 -0.1020622 1.155289 
1 1 1   12    6   32 o   17.682   0.5651  314.672   19.959  294.022   27.917  336.266   28.547   17.086   0.8169   18.278   0.7809 -1.191872 1.130133 
1 1 1   12    6   33 o   12.282   0.6648  152.473   16.310  160.546   23.025  144.342   23.108   12.612   0.9128   11.952   0.9667 0.6600685 1.329508 
1 1 1   12    6   34 o   9.0385   1.1170   82.875   20.191   82.875   20.191   0.0000   0.0000   9.0385   1.1170  ?   ?       ?      ? 
1 1 1   12    6   35 o   10.974   0.8445  120.513   17.668  115.894   21.722  129.544   30.371   10.696   1.0155   11.252   1.3496 -0.5566940 1.688930 
1 1 1   12    6   36 o   24.991   0.6930  637.423   32.236  646.070   39.177  619.293   56.726   25.316   0.7738   24.667   1.1498 0.6492596 1.385952 
1 1 1   12    6   37 o   2.7304   1.2806 -17.3890   17.665   0.0000   0.0000 -17.3890   17.665  ?   ?    2.7304   1.2806      ?      ? 
1 1 1   12    6   38 o   3.4154   1.4448   1.6945   17.016   0.0000   0.0000   1.6945   17.016  ?   ?    3.4154   1.4448      ?      ? 
1 1 1   12    6   39 o   15.425   0.8582  245.060   26.419  228.475   37.510  261.386   37.216   14.890   1.2596   15.960   1.1659 -1.070206 1.716353 
1 1 1   12    6   40 o   4.7890   1.4326   24.435   14.786   24.435   14.786   0.0000   0.0000   4.7890   1.4326  ?   ?       ?      ? 
1 1 1   12    6   41 o   2.7539   1.2377  -5.8059   14.233  -5.8059   14.233   0.0000   0.0000   2.7539   1.2377  ?   ?       ?      ? 
1 1 1   12    6   42 o   6.8953   1.1369   46.190   13.749   38.536   15.764   70.530   28.110   5.9295   1.3584   7.8611   1.8233 -1.931629 2.273702 
1 1 1   12    6   43 o   14.180   0.6882  200.459   16.979  193.156   19.519  223.165   34.419   13.776   0.7084   14.583   1.1801 -0.8070774 1.376407 
1 1 1   12    6   44 o   11.083   0.9823  145.860   18.563  170.526   23.020   99.993   31.391   12.845   0.8961   9.3202   1.7482 3.525015 1.964503 
1 1 1   12    6   45 o   9.6238   0.7674   99.352   14.581  114.505   20.387   83.486   20.862   10.436   0.9767   8.8112   1.1838 1.625208 1.534744 
1 1 1   12    6   46 o   4.2444   1.0945   18.714   12.177   22.468   16.982   14.741   17.469   4.4938   1.5533   3.9950   1.5423 0.4988253 2.188928 
1 1 1   12    6   47 o   6.3044   1.0565   47.692   13.188   54.970   18.771   40.598   18.531   6.8415   1.4184   5.7674   1.5662 1.074100 2.112987 
1 1 1   12    6   48 o   4.5637   1.0797   25.208   11.671   28.515   16.324   21.751   16.693   4.8160   1.5176   4.3113   1.5360 0.5047040 2.159313 
1 1 1   12    7    0 o   45.868   0.6318  2107.23   57.956  2099.43   81.744  2115.11   82.183   45.783   0.8927   45.954   0.8942 -0.1704979 1.263550 
1 1 1   12    7    1 o   66.781   0.8181  4471.33  109.257  4401.79  154.274  4541.31  154.752   66.259   1.1642   67.303   1.1497 -1.044090 1.636165 
1 1 1   12    7    2 o   50.416   0.6729  2546.11   67.852  2557.78   95.830  2534.38   96.084   50.532   0.9482   50.300   0.9551 0.2322121 1.345863 
1 1 1   12    7    3 o   14.013   0.4897  196.684   13.697  181.261   19.275  212.418   19.468   13.457   0.7161   14.569   0.6682 -1.111605 0.9794416 
1 1 1   12    7    4 o   17.462   0.4859  305.498   16.951  318.333   23.805  292.297   24.142   17.835   0.6674   17.089   0.7064 0.7457027 0.9717701 
1 1 1   12    7    5 o   65.137   0.8099  4252.68  105.506  4190.38  149.231  4314.94  149.186   64.659   1.1540   65.615   1.1368 -0.9561996 1.619885 
1 1 1   12    7    6 o   16.054   0.4979  258.481   15.953  273.894   22.348  242.465   22.781   16.544   0.6754   15.564   0.7318 0.9791050 0.9958803 
1 1 1   12    7    7 o   41.680   0.6110  1739.17   50.929  1750.32   72.117  1728.08   71.934   41.813   0.8624   41.546   0.8657 0.2667351 1.221941 
1 1 1   12    7    8 o   8.7722   0.6085   77.200   10.651   80.290   14.765   73.846   15.380   8.9560   0.8243   8.5883   0.8954 0.3677130 1.217037 
1 1 1   12    7    9 o   57.419   0.9018  3287.53   98.015  3251.89  120.210  3358.21  169.296   56.979   1.0549   57.859   1.4630 -0.8802872 1.803647 
1 1 1   12    7   10 o   70.759   1.2249  5029.74  173.299  5165.80  245.057  4893.62  245.106   71.721   1.7084   69.797   1.7558 1.923409 2.449821 
1 1 1   12    7   11 o   93.536   1.5408  8808.79  288.153  9045.15  407.449  8572.29  407.571   94.800   2.1490   92.272   2.2085 2.527847 3.081517 
1 1 1   12    7   12 o   51.401   0.9809  2651.94  100.683  2477.81  142.229  2826.83  142.546   49.704   1.4308   53.098   1.3423 -3.394756 1.961844 
1 1 1   12    7   13 o   70.138   1.2169  4931.21  170.706   0.0000   0.0000  4931.21  170.706  ?   ?    70.138   1.2169      ?      ? 
1 1 1   12    7   14 o   50.097   0.9663  2513.77   96.821   0.0000   0.0000  2513.77   96.821  ?   ?    50.097   0.9663      ?      ? 
1 1 1   12    7   15 o   19.876   1.0338  395.800   41.096   0.0000   0.0000  395.800   41.096  ?   ?    19.876   1.0338      ?      ? 
1 1 1   12    7   16 o   73.116   1.2692  5385.51  185.134  4942.73  261.448  5830.81  262.192   70.080   1.8653   76.152   1.7215 -6.071838 2.538320 
1 1 1   12    7   17 o   30.673   0.6627  902.144   38.381  828.375   46.297  1064.26   68.632   28.762   0.8048   32.584   1.0531 -3.822750 1.325477 
1 1 1   12    7   18 o   33.311   0.6843  1073.86   43.223  999.641   52.483  1230.30   76.198   31.593   0.8306   35.029   1.0876 -3.436529 1.368536 
1 1 1   12    7   19 o   10.608   0.9801  124.025   17.916  139.501   21.834   92.124   31.347   11.798   0.9253   9.4176   1.7280 2.380701 1.960115 
1 1 1   12    7   20 o   38.336   0.6036  1472.51   46.281  1492.62   65.571  1452.55   65.332   38.598   0.8494   38.075   0.8579 0.5223427 1.207292 
1 1 1   12    7   21 o   44.424   0.6452  1979.83   57.282  2077.59   81.244  1883.19   80.775   45.518   0.8924   43.331   0.9321 2.187328 1.290434 
1 1 1   12    7   22 o   44.302   0.6454  1969.20   57.182  1948.74   80.806  1989.73   80.930   44.071   0.9168   44.533   0.9087 -0.4623146 1.290784 
1 1 1   12    7   23 o   19.095   0.5529  365.544   21.112  375.238   30.119  356.178   29.603   19.345   0.7785   18.846   0.7854 0.4981632 1.105826 
1 1 1   12    7   24 o   36.449   0.5913  1333.52   43.106  1345.31   60.998  1321.76   60.925   36.610   0.8331   36.287   0.8395 0.3229599 1.182687 
1 1 1   12    7   25 o   17.288   0.5593  300.015   19.338  300.591   27.212  299.427   27.485   17.305   0.7862   17.271   0.7957 0.3431702E-01 1.118635 
1 1 1   12    7   26 o   9.7301   0.7188   95.259   13.982   91.718   19.481   99.022   20.081   9.5435   1.0206   9.9168   1.0125 -0.3732662 1.437643 
1 1 1   12    7   27 o   30.224   0.5577  917.865   33.682  875.104   47.687  960.435   47.579   29.518   0.8078   30.930   0.7692 -1.411943 1.115382 
1 1 1   12    7   28 o   28.108   0.5519  793.915   31.026  792.145   43.686  795.717   44.073   28.077   0.7780   28.140   0.7831 -0.6233406E-01 1.103850 
1 1 1   12    7   29 o   19.106   0.5537  366.693   21.131  342.003   29.548  392.535   30.230   18.446   0.8009   19.766   0.7647 -1.320246 1.107349 
1 1 1   12    7   30 o   13.516   0.6179  184.481   16.652  196.964   23.242  171.317   23.868   13.991   0.8306   13.040   0.9152 0.9512253 1.235899 
1 1 1   12    7   31 o   21.491   0.5450  464.610   23.424  459.717   32.976  469.593   33.279   21.376   0.7713   21.605   0.7702 -0.2285919 1.089988 
1 1 1   12    7   32 o   18.359   0.5575  339.320   20.465  328.047   28.827  350.773   29.058   18.050   0.7986   18.668   0.7783 -0.6179428 1.115098 
1 1 1   12    7   33 o   14.698   0.6097  218.002   17.887  201.146   25.175  235.187   25.419   14.120   0.8915   15.277   0.8320 -1.156824 1.219373 
1 1 1   12    7   34 o   5.9368   1.1830   39.884   15.278   50.442   18.630   18.196   26.700   6.9060   1.3968   4.9676   1.9097 1.938347 2.366043 
1 1 1   12    7   35 f   13.365   0.7709  176.964   19.427  168.626   23.558  194.689   34.347   12.915   0.9120   13.814   1.2432 -0.8985395 1.541823 
1 1 1   12    7   36 o   14.270   0.8912  208.301   25.052  163.929   34.567  257.397   36.360   12.640   1.3674   15.899   1.1434 -3.259525 1.782454 
1 1 1   12    7   37 o   8.7210   1.1588   77.660   20.212   0.0000   0.0000   77.660   20.212  ?   ?    8.7210   1.1588      ?      ? 
1 1 1   12    7   38 o   14.980   0.8569  227.267   25.671   0.0000   0.0000  227.267   25.671  ?   ?    14.980   0.8569      ?      ? 
1 1 1   12    7   39 o   18.804   0.8221  363.582   30.889  373.001   43.154  353.686   44.233   19.067   1.1316   18.540   1.1929 0.5263348 1.644265 
1 1 1   12    7   40 o   8.8322   0.9267   79.639   16.369   79.639   16.369   0.0000   0.0000   8.8322   0.9267  ?   ?       ?      ? 
1 1 1   12    7   41 o   7.9808   1.0107   65.498   16.133   65.498   16.133   0.0000   0.0000   7.9808   1.0107  ?   ?       ?      ? 
1 1 1   12    7   42 o   10.926   1.0024  123.241   21.905  123.241   21.905   0.0000   0.0000   10.926   1.0024  ?   ?       ?      ? 
1 1 1   12    7   43 o   9.8902   0.9057  103.340   16.977  102.585   20.929  104.793   29.030   9.9282   1.0540   9.8522   1.4733 0.7597446E-01 1.811483 
1 1 1   12    7   44 o   4.5132   1.1945   19.862   14.140   22.615   16.958   13.580   25.615   4.5908   1.5531   4.4357   1.8153 0.1551495 2.388982 
1 1 1   12    7   45 o   4.6565   1.1072   24.322   12.203   26.064   17.366   22.624   17.151   4.7836   1.5705   4.5294   1.5612 0.2542143 2.214498 
1 1 1   12    7   46 o   4.5846   1.0748   22.862   12.118   34.152   17.333   12.068   16.948   5.3700   1.5363   3.7993   1.5036 1.570736 2.149622 
1 1 1   12    7   47 o   3.1172   0.9656   0.7286   11.527  -1.6667   16.497   3.0137   16.113   3.0268   1.3483   3.2076   1.3826 -0.1808574 1.931169 
1 1 1   12    7   48 o   2.6259   0.8656 -10.7430   11.216 -17.0946   15.561  -3.8736   16.182   2.3785   1.1401   2.8734   1.3029 -0.4949048 1.731241 
1 1 1   12    8    0 o   48.505   0.6557  2356.79   63.598  2403.84   89.701  2309.23   90.184   48.992   0.9155   48.017   0.9391 0.9756660 1.311463 
1 1 1   12    8    1 o   67.571   0.8258  4577.48  111.579  4662.93  157.569  4491.53  158.024   68.205   1.1551   66.937   1.1804 1.268776 1.651549 
1 1 1   12    8    2 o   25.790   0.5021  665.736   25.898  674.120   36.645  657.371   36.605   25.953   0.7060   25.628   0.7142 0.3246861 1.004224 
1 1 1   12    8    3 o   39.634   0.5895  1573.01   46.719  1613.63   66.038  1532.30   66.103   40.147   0.8225   39.121   0.8449 1.026024 1.179081 
1 1 1   12    8    4 o   33.532   0.5510  1125.50   36.952  1135.45   52.317  1115.60   52.199   33.680   0.7767   33.384   0.7818 0.2958603 1.102026 
1 1 1   12    8    5 o   48.099   0.6603  2316.77   63.520  2333.77   89.800  2299.75   89.861   48.276   0.9301   47.922   0.9376 0.3537560 1.320632 
1 1 1   12    8    6 o   31.773   0.5423  1010.43   34.457  999.690   48.698  1021.21   48.762   31.604   0.7704   31.942   0.7633 -0.3386078 1.084520 
1 1 1   12    8    7 o   82.505   0.9749  6827.77  160.796  7065.03  227.569  6591.22  227.233   83.941   1.3555   81.070   1.4015 2.871040 1.949760 
1 1 1   12    8    8 o   33.685   0.5573  1135.76   37.546  1140.95   53.080  1130.57   53.117   33.763   0.7861   33.608   0.7902 0.1541138 1.114629 
1 1 1   12    8    9 o   57.111   0.8950  3239.95   96.905  3179.21  118.822  3360.58  167.456   56.339   1.0545   57.882   1.4465 -1.543484 1.790099 
1 1 1   12    8   10 o   56.084   1.0335  3154.85  115.919  3180.42  164.052  3129.35  163.817   56.312   1.4566   55.857   1.4664 0.4550552 2.066917 
1 1 1   12    8   11 o   35.288   0.8136  1251.38   57.142  1393.76   80.879  1109.49   80.743   37.301   1.0841   33.274   1.2133 4.027721 1.627105 
1 1 1   12    8   12 o   68.377   1.1945  4697.00  163.349  4741.10  230.877  4652.81  231.144   68.700   1.6803   68.054   1.6982 0.6459961 2.389034 
1 1 1   12    8   13 o   45.314   0.9126  2056.33   82.703   0.0000   0.0000  2056.33   82.703  ?   ?    45.314   0.9126      ?      ? 
1 1 1   12    8   14 o   35.185   0.8113  1239.44   57.090   0.0000   0.0000  1239.44   57.090  ?   ?    35.185   0.8113      ?      ? 
1 1 1   12    8   15 o   12.057   1.2894  145.790   31.091   0.0000   0.0000  145.790   31.091  ?   ?    12.057   1.2894      ?      ? 
1 1 1   12    8   16 o   18.301   0.7712  337.774   28.047  360.042   38.406  312.331   41.054   18.955   1.0131   17.648   1.1631 1.306463 1.542477 
1 1 1   12    8   17 o   7.8588   1.0072   51.044   13.866   38.659   15.772   93.190   29.096   6.0882   1.3323   9.6294   1.5108 -3.541241 2.014318 
1 1 1   12    8   18 o   40.384   0.7445  1614.68   56.838  1573.92   69.382  1697.85   99.106   39.636   0.8752   41.133   1.2047 -1.497066 1.489078 
1 1 1   12    8   19 o   65.578   1.0068  4316.97  124.500  4305.19  152.434  4340.55  215.772   65.500   1.1636   65.655   1.6432 -0.1552048 2.013504 
1 1 1   12    8   20 o   51.996   0.7042  2711.67   73.227  2687.60  103.617  2735.69  103.499   51.765   1.0008   52.227   0.9909 -0.4625702 1.408364 
1 1 1   12    8   21 o   29.186   0.5562  854.104   32.455  833.416   46.070  874.486   45.729   28.834   0.7989   29.538   0.7741 -0.7041245 1.112400 
1 1 1   12    8   22 o   20.270   0.5482  411.900   22.215  397.130   31.256  426.978   31.580   19.902   0.7852   20.638   0.7651 -0.7357368 1.096334 
1 1 1   12    8   23 o   22.723   0.5422  517.810   24.642  513.756   34.751  521.912   34.949   22.633   0.7677   22.813   0.7660 -0.1790943 1.084479 
1 1 1   12    8   24 o   46.161   0.6582  2141.52   60.767  2114.20   85.910  2168.87   85.965   45.865   0.9366   46.457   0.9252 -0.5919380 1.316489 
1 1 1   12    8   25 o   22.943   0.5429  528.573   24.899  507.848   35.215  549.291   35.210   22.491   0.7829   23.394   0.7525 -0.9031887 1.085897 
1 1 1   12    8   26 o   29.197   0.5541  855.998   32.354  866.451   45.738  845.529   45.773   29.377   0.7785   29.018   0.7887 0.3583717 1.108172 
1 1 1   12    8   27 o   23.354   0.5410  547.769   25.263  561.404   35.721  534.124   35.734   23.646   0.7553   23.062   0.7748 0.5841026 1.082036 
1 1 1   12    8   28 o   24.025   0.5423  580.187   26.050  592.595   36.738  567.641   36.942   24.285   0.7564   23.765   0.7772 0.5199814 1.084544 
1 1 1   12    8   29 o   27.880   0.5492  780.969   30.624  786.347   43.190  775.531   43.430   27.977   0.7719   27.783   0.7816 0.1947021 1.098487 
1 1 1   12    8   30 o   21.403   0.5454  460.759   23.345  460.668   33.125  460.849   32.906   21.400   0.7739   21.405   0.7686 -0.5065918E-02 1.090777 
1 1 1   12    8   31 o   17.399   0.5638  305.532   19.513  267.710   27.464  344.090   27.729   16.302   0.8423   18.496   0.7496 -2.193897 1.127597 
1 1 1   12    8   32 o   17.807   0.5686  319.328   20.247  314.179   28.548  324.539   28.720   17.662   0.8082   17.952   0.7999 -0.2901325 1.137112 
1 1 1   12    8   33 o   35.921   0.7194  1286.79   48.779  1250.10   59.442  1362.44   85.355   35.214   0.8440   36.629   1.1651 -1.414696 1.438725 
1 1 1   12    8   34 o   15.739   0.7399  255.010   21.583  262.207   26.240  239.960   37.946   16.129   0.8135   15.350   1.2360 0.7787371 1.479705 
1 1 1   12    8   35 o   7.7946   1.1300   64.516   16.170   65.503   19.543   62.374   28.792   8.0147   1.2192   7.5745   1.9030 0.4402494 2.260048 
1 1 1   12    8   36 o   6.2262   1.2007   42.871   15.062   34.501   26.199   47.003   18.407   5.8160   1.9300   6.6365   1.4291 -0.8204327 2.401500 
1 1 1   12    8   37 o   5.9621   1.5775   38.279   19.103   0.0000   0.0000   38.279   19.103  ?   ?    5.9621   1.5775      ?      ? 
1 1 1   12    8   38 o   8.1320   1.2528   68.004   20.376   0.0000   0.0000   68.004   20.376  ?   ?    8.1320   1.2528      ?      ? 
1 1 1   12    8   39 o   8.3166   1.1120   74.152   16.955   74.256   20.659   73.937   29.674   8.4810   1.2179   8.1522   1.8610 0.3287983 2.224091 
1 1 1   12    8   40 o   12.185   0.9563  151.900   23.305  151.900   23.305   0.0000   0.0000   12.185   0.9563  ?   ?       ?      ? 
1 1 1   12    8   41 o   5.7975   1.5889   37.315   18.971   37.315   18.971   0.0000   0.0000   5.7975   1.5889  ?   ?       ?      ? 
1 1 1   12    8   42 o   9.4529   1.0946   92.900   20.694   92.900   20.694   0.0000   0.0000   9.4529   1.0946  ?   ?       ?      ? 
1 1 1   12    8   43 o   15.916   0.7430  263.691   22.163  263.129   27.036  264.841   38.699   16.004   0.8446   15.828   1.2225 0.1766949 1.485923 
1 1 1   12    8   44 o   6.5527   1.2057   49.775   15.250   48.930   18.491   51.572   26.965   6.5783   1.4450   6.5270   1.9305 0.5134296E-01 2.411397 
1 1 1   12    8   45 o   3.4635   1.0013   5.4853   11.566  -4.6136   16.609   14.993   16.116   2.9662   1.3347   3.9608   1.4929 -0.9945574 2.002548 
1 1 1   12    8   46 o   8.3338   0.8999   78.456   14.215   59.503   20.153   97.225   20.054   7.1440   1.4598   9.5236   1.0529 -2.379589 1.799830 
1 1 1   12    8   47 o   4.5783   1.1034   24.840   12.106   23.813   16.919   25.917   17.330   4.5010   1.5507   4.6555   1.5700 -0.1544957 2.206701 
1 1 1   12    8   48 o   3.5975   1.0232   11.139   11.382   15.504   16.262   6.9481   15.936   3.8539   1.4880   3.3411   1.4049 0.5127504 2.046437 
1 1 1   12    9    0 o  108.934   1.2313 11927.00  268.262 11873.30  379.016 11980.91  379.743  108.687   1.7436  109.180   1.7391 -0.4928589 2.462626 
1 1 1   12    9    1 o   72.176   0.8694  5222.36  125.501  5207.07  177.220  5237.74  177.752   72.070   1.2295   72.282   1.2296 -0.2119446 1.738833 
1 1 1   12    9    2 o   47.562   0.6503  2265.82   61.839  2329.34   87.391  2202.12   87.517   48.231   0.9060   46.894   0.9331 1.337429 1.300582 
1 1 1   12    9    3 o   50.208   0.6699  2524.56   67.259  2560.88   95.089  2488.19   95.148   50.570   0.9402   49.846   0.9544 0.7238426 1.339704 
1 1 1   12    9    4 o   56.750   0.7341  3225.88   83.317  3264.09  117.895  3187.75  117.760   57.086   1.0326   56.414   1.0437 0.6724586 1.468199 
1 1 1   12    9    5 o   30.534   0.5337  933.137   32.591  937.140   46.006  929.105   46.177   30.600   0.7517   30.468   0.7578 0.1316643 1.067395 
1 1 1   12    9    6 o   63.361   0.7942  4022.18  100.636  4061.26  142.363  3983.15  142.280   63.670   1.1180   63.053   1.1283 0.6163101 1.588343 
1 1 1   12    9    7 o   27.624   0.5235  764.429   28.883  810.990   40.840  717.835   40.854   28.467   0.7173   26.781   0.7627 1.686132 1.047056 
1 1 1   12    9    8 o   49.901   0.6783  2493.76   67.678  2434.57   95.703  2552.97   95.718   49.308   0.9705   50.494   0.9478 -1.186394 1.356520 
1 1 1   12    9    9 o  122.878   1.7154 15331.56  396.070 15547.86  485.418 14900.75  685.073  124.360   1.9517  121.395   2.8217 2.965607 3.430865 
1 1 1   12    9   10 o   53.845   1.0061  2907.87  108.349  2908.05  153.395  2907.70  153.062   53.847   1.4244   53.844   1.4214 0.2902985E-02 2.012225 
1 1 1   12    9   11 o   72.163   1.2447  5235.86  179.525  5012.39  253.878  5459.36  253.895   70.615   1.7976   73.712   1.7222 -3.096916 2.489472 
1 1 1   12    9   12 o   52.328   0.9922  2748.27  103.795  2835.32  146.701  2661.01  146.875   53.161   1.3798   51.495   1.4261 1.665794 1.984341 
1 1 1   12    9   13 o   25.302   0.7399  640.782   37.443   0.0000   0.0000  640.782   37.443  ?   ?    25.302   0.7399      ?      ? 
1 1 1   12    9   14 o   96.432   1.5794  9339.53  304.601   0.0000   0.0000  9339.53  304.601  ?   ?    96.432   1.5794      ?      ? 
1 1 1   12    9   15 o   11.796   0.8764  139.363   20.676   0.0000   0.0000  139.363   20.676  ?   ?    11.796   0.8764      ?      ? 
1 1 1   12    9   16 o   53.462   0.8606  2825.78   87.109  2742.26  106.407  2995.48  151.677   52.308   1.0171   54.617   1.3886 -2.308773 1.721233 
1 1 1   12    9   17 o   42.010   0.7482  1729.52   59.620  1649.39   72.716  1893.87  104.140   40.575   0.8961   43.446   1.1985 -2.871147 1.496447 
1 1 1   12    9   18 o   5.7854   1.2104   29.594   14.378   20.749   17.283   49.468   25.908   4.6851   1.5680   6.8857   1.8443 -2.200580 2.420718 
1 1 1   12    9   19 o   15.917   0.7224  257.960   21.472  265.384   26.262  242.991   37.291   16.276   0.8068   15.558   1.1985 0.7184649 1.444736 
1 1 1   12    9   20 o   28.195   0.5491  796.810   30.959  787.624   44.050  805.776   43.520   28.033   0.7857   28.356   0.7674 -0.3226471 1.098250 
1 1 1   12    9   21 o   45.575   0.6538  2084.39   59.589  2053.13   84.381  2115.49   84.162   45.232   0.9328   45.917   0.9165 -0.6845818 1.307638 
1 1 1   12    9   22 o   50.479   0.6925  2559.32   69.916  2535.39   98.826  2583.30   98.925   50.242   0.9835   50.716   0.9753 -0.4743614 1.385080 
1 1 1   12    9   23 o   21.078   0.5504  445.825   23.195  435.669   32.863  455.907   32.743   20.838   0.7885   21.318   0.7680 -0.4803276 1.100718 
1 1 1   12    9   24 o   29.672   0.5579  883.780   33.105  887.711   46.776  879.835   46.861   29.739   0.7864   29.606   0.7914 0.1329212 1.115722 
1 1 1   12    9   25 o   7.2896   0.9301   54.956   13.201   60.778   18.467   48.871   18.878   7.7591   1.1900   6.8200   1.4297 0.9390860 1.860196 
1 1 1   12    9   26 o   20.275   0.5486  413.330   22.205  387.620   31.544  438.585   31.264   19.646   0.8028   20.904   0.7478 -1.257549 1.097139 
1 1 1   12    9   27 o   15.730   0.5759  249.027   18.094  260.415   25.388  237.270   25.795   16.098   0.7885   15.361   0.8396 0.7370043 1.151841 
1 1 1   12    9   28 o   22.585   0.5427  512.429   24.508  499.842   34.392  525.415   34.933   22.303   0.7710   22.867   0.7638 -0.5644417 1.085309 
1 1 1   12    9   29 o   17.621   0.5559  312.319   19.554  288.276   27.504  336.895   27.806   16.932   0.8122   18.310   0.7593 -1.378574 1.111855 
1 1 1   12    9   30 f   6.3689   1.0374   43.029   12.967   38.367   18.183   47.852   18.495   6.0098   1.5136   6.7279   1.4192 -0.7180223 2.074895 
1 1 1   12    9   31 o   18.189   0.5577  332.911   20.276  318.243   28.400  348.162   28.958   17.779   0.7987   18.599   0.7785 -0.8200912 1.115349 
1 1 1   12    9   32 o   31.336   0.5729  989.773   35.880  954.779   50.999  1024.07   50.489   30.782   0.8284   31.890   0.7916 -1.107891 1.145801 
1 1 1   12    9   33 o   26.211   0.6842  696.989   33.525  701.633   40.815  687.357   58.777   26.397   0.7731   26.026   1.1292 0.3712120 1.368490 
1 1 1   12    9   34 o   24.314   0.6753  593.463   30.858  584.785   37.556  611.494   54.136   24.089   0.7795   24.539   1.1030 -0.4499054 1.350681 
1 1 1   12    9   35 o   5.5491   1.3876   29.095   19.225   27.812   28.042   30.232   26.407   5.5126   1.9879   5.5856   1.9366 -0.7301044E-01 2.775296 
1 1 1   12    9   36 o   19.827   0.7999  397.014   31.721   0.0000   0.0000  397.014   31.721  ?   ?    19.827   0.7999      ?      ? 
1 1 1   12    9   37 o   11.326   0.9787  130.335   22.170   0.0000   0.0000  130.335   22.170  ?   ?    11.326   0.9787      ?      ? 
1 1 1   12    9   38 o   18.975   0.7955  368.421   30.172  352.110   42.141  385.578   43.219   18.540   1.1365   19.410   1.1133 -0.8704395 1.590936 
1 1 1   12    9   39 o   18.751   0.7241  372.430   25.153  396.768   30.935  324.954   43.207   19.779   0.7820   17.723   1.2189 2.055735 1.448215 
1 1 1   12    9   40 o   10.769   0.8316  118.066   17.912  118.066   17.912   0.0000   0.0000   10.769   0.8316  ?   ?       ?      ? 
1 1 1   12    9   41 o   12.706   0.7299  164.109   18.549  164.109   18.549   0.0000   0.0000   12.706   0.7299  ?   ?       ?      ? 
1 1 1   12    9   42 o   7.4978   1.0259   58.258   15.384   58.258   15.384   0.0000   0.0000   7.4978   1.0259  ?   ?       ?      ? 
1 1 1   12    9   43 o   13.090   0.6992  169.475   16.087  160.523   18.534  196.818   32.393   12.532   0.7394   13.647   1.1868 -1.114660 1.398316 
1 1 1   12    9   44 o   9.6000   0.9251   98.671   16.644   95.930   20.216  104.440   29.324   9.5269   1.0610   9.6730   1.5158 -0.1460772 1.850231 
1 1 1   12    9   45 o   4.8188   1.1046   26.655   12.271   30.875   17.283   22.363   17.426   5.1345   1.5517   4.5030   1.5725 0.6315131 2.209212 
1 1 1   12    9   46 o   5.3259   1.0776   33.950   12.470   23.723   17.622   44.209   17.649   4.5440   1.5816   6.1077   1.4639 -1.563690 2.155111 
1 1 1   12    9   47 o   4.1613   1.0266   17.202   11.776   32.405   16.594   1.7800   16.713   5.1438   1.5124   3.1787   1.3887 1.965114 2.053251 
1 1 1   12   10    0 o   22.150   0.4817  490.961   21.339  484.104   30.105  497.884   30.252   21.995   0.6844   22.306   0.6781 -0.3109703 0.9634446 
1 1 1   12   10    1 o   17.996   0.4814  324.346   17.288  351.826   24.581  297.452   24.318   18.751   0.6555   17.240   0.7053 1.510595 0.9628206 
1 1 1   12   10    2 o   69.965   0.8495  4906.60  118.834  5045.38  167.987  4767.58  168.126   70.958   1.1837   68.972   1.2188 1.985390 1.699007 
1 1 1   12   10    3 o   26.753   0.5075  716.328   27.153  730.480   38.437  702.231   38.363   27.017   0.7113   26.489   0.7241 0.5279026 1.015062 
1 1 1   12   10    4 o   86.330   1.0093  7475.47  174.258  7584.63  246.563  7366.53  246.314   86.961   1.4177   85.698   1.4371 1.262886 2.018663 
1 1 1   12   10    5 o   70.814   0.8625  5025.98  122.140  4955.07  172.801  5096.77  172.663   70.314   1.2288   71.315   1.2106 -1.000610 1.724928 
1 1 1   12   10    6 o   11.016   0.5528  122.456   12.080  135.182   16.697  108.480   17.498   11.622   0.7183   10.410   0.8404 1.212392 1.105575 
1 1 1   12   10    7 o   23.229   0.5079  541.339   23.519  590.024   33.175  492.142   33.348   24.282   0.6831   22.175   0.7519 2.106985 1.015872 
1 1 1   12   10    8 o   63.797   0.9698  4061.77  117.162  4022.09  143.799  4140.12  202.077   63.362   1.1347   64.232   1.5730 -0.8692932 1.939599 
1 1 1   12   10    9 o   46.049   0.7934  2131.98   68.946  2147.21   84.667  2102.00  118.784   46.309   0.9142   45.789   1.2971 0.5193825 1.586845 
1 1 1   12   10   10 o   33.610   0.7926  1131.99   53.279  1136.39   75.224  1127.56   75.471   33.676   1.1169   33.544   1.1249 0.1316605 1.585222 
1 1 1   12   10   11 f   72.077   1.2425  5223.10  179.108  5182.15  253.466  5263.94  253.128   71.793   1.7652   72.361   1.7491 -0.5678940 2.485008 
1 1 1   12   10   12 o   66.296   1.6520  4416.05  219.036   0.0000   0.0000  4416.05  219.036  ?   ?    66.296   1.6520      ?      ? 
1 1 1   12   10   13 f   18.373   0.7335  337.878   26.952   0.0000   0.0000  337.878   26.952  ?   ?    18.373   0.7335      ?      ? 
1 1 1   12   10   14 o   39.246   0.8518  1542.44   66.857   0.0000   0.0000  1542.44   66.857  ?   ?    39.246   0.8518      ?      ? 
1 1 1   12   10   15 o   71.779   1.2423  5169.53  178.347   0.0000   0.0000  5169.53  178.347  ?   ?    71.779   1.2423      ?      ? 
1 1 1   12   10   16 o   70.050   1.0255  4811.52  136.684  4563.37  167.133  5312.67  237.515   67.434   1.2392   72.666   1.6343 -5.231911 2.050993 
1 1 1   12   10   17 o   53.915   0.8526  2836.75   87.464  2670.08  106.801  3176.18  152.411   51.603   1.0348   56.227   1.3553 -4.624130 1.705220 
1 1 1   12   10   18 o   39.336   0.7402  1535.96   55.003  1504.64   67.174  1599.67   95.815   38.751   0.8667   39.920   1.2001 -1.168751 1.480348 
1 1 1   12   10   19 o   7.2187   1.1227   56.660   15.269   63.100   18.673   43.664   26.526   7.9252   1.1781   6.5122   1.9115 1.412988 2.245334 
1 1 1   12   10   20 o   32.587   0.5679  1064.56   37.006  1089.93   52.514  1039.54   52.156   32.973   0.7963   32.200   0.8099 0.7726746 1.135779 
1 1 1   12   10   21 o   34.678   0.5807  1205.99   40.274  1218.32   57.267  1193.94   56.650   34.853   0.8215   34.503   0.8210 0.3504143 1.161416 
1 1 1   12   10   22 o   51.478   0.7001  2663.32   72.076  2627.89  101.872  2698.82  101.990   51.134   0.9961   51.823   0.9840 -0.6886826 1.400206 
1 1 1   12   10   23 o   22.938   0.5397  527.951   24.757  539.497   35.081  516.495   34.943   23.188   0.7564   22.687   0.7701 0.5010872 1.079472 
1 1 1   12   10   24 o   5.8726   1.0456   36.332   12.326   31.505   17.408   41.186   17.455   5.4909   1.5288   6.2543   1.4270 -0.7634306 2.091293 
1 1 1   12   10   25 o   12.241   0.6405  151.422   15.587  168.489   21.870  133.804   22.220   12.950   0.8444   11.532   0.9634 1.417830 1.281076 
1 1 1   12   10   26 o   30.780   0.5594  951.689   34.433  944.183   48.670  959.212   48.722   30.658   0.7937   30.902   0.7883 -0.2439880 1.118703 
1 1 1   12   10   27 o   3.6735   1.0350   6.3252   11.641   12.339   16.554   0.4439   16.372   4.0263   1.5140   3.3208   1.4115 0.7054911 2.069935 
1 1 1   12   10   28 o   14.585   0.6075  215.331   17.486  258.309   24.931  173.719   24.532   16.035   0.7774   13.136   0.9338 2.898556 1.215037 
1 1 1   12   10   29 o   9.8837   0.7397   98.533   14.580  101.185   21.564   96.300   19.789   10.003   1.0779   9.7647   1.0133 0.2381153 1.479410 
1 1 1   12   10   30 o   3.3706   0.9873  -3.4012   11.856   13.822   17.618 -17.6563   16.028   4.1861   1.5643   2.5551   1.2050 1.630952 1.974599 
1 1 1   12   10   31 o   28.935   0.6900  853.459   37.496  823.554   64.772  868.533   45.985   28.497   1.1365   29.372   0.7828 -0.8757401 1.379975 
1 1 1   12   10   32 o   9.3467   0.9809   93.139   16.409   83.323   28.611   97.951   20.031   8.8541   1.6771   9.8394   1.0179 -0.9853401 1.961800 
1 1 1   12   10   33 o   16.392   0.8443  272.944   27.650  291.387   39.756  255.667   38.481   16.932   1.1740   15.852   1.2138 1.080531 1.688643 
1 1 1   12   10   34 o   25.554   0.7945  663.906   40.601  679.109   57.562  648.854   57.277   25.849   1.1134   25.259   1.1338 0.5898705 1.589087 
1 1 1   12   10   35 o   14.476   1.2499  214.218   36.189   0.0000   0.0000  214.218   36.189  ?   ?    14.476   1.2499      ?      ? 
1 1 1   12   10   36 o   15.358   0.8401  238.500   25.805   0.0000   0.0000  238.500   25.805  ?   ?    15.358   0.8401      ?      ? 
1 1 1   12   10   37 o   8.1985   1.2448   72.891   20.310   52.101   28.593   94.061   28.853   6.8885   1.9739   9.5085   1.5172 -2.619990 2.489644 
1 1 1   12   10   38 o   14.994   0.7654  233.253   21.345  238.981   26.018  221.461   37.328   15.347   0.8477   14.641   1.2748 0.7061977 1.530899 
1 1 1   12   10   39 o   10.123   0.9727  113.068   17.688  123.530   21.990   93.887   29.774   10.981   1.0012   9.2655   1.6680 1.715722 1.945469 
1 1 1   12   10   40 o   16.462   0.8306  276.148   27.348  276.148   27.348   0.0000   0.0000   16.462   0.8306  ?   ?       ?      ? 
1 1 1   12   10   41 o   10.959   0.7955  122.546   17.436  122.546   17.436   0.0000   0.0000   10.959   0.7955  ?   ?       ?      ? 
1 1 1   12   10   42 o   9.6150   0.8806   95.050   16.934   95.050   16.934   0.0000   0.0000   9.6150   0.8806  ?   ?       ?      ? 
1 1 1   12   10   43 o   18.539   0.6700  358.716   21.032  360.534   24.119  352.946   42.970   18.823   0.6407   18.254   1.1770 0.5689907 1.340047 
1 1 1   12   10   44 o   8.1702   1.1231   88.326   16.349  106.912   19.877   49.456   28.744   10.074   0.9866   6.2667   2.0180 3.806851 2.246288 
1 1 1   12   10   45 o   4.8687   1.0389   25.246   12.433   44.867   17.873   6.8503   17.306   6.2010   1.4645   3.5364   1.4739 2.664568 2.077770 
1 1 1   12   10   46 o   3.0065   0.9487  -2.6152   11.695   1.9331   16.537  -7.1651   16.540   3.1937   1.3885   2.8193   1.2930 0.3744259 1.897351 
1 1 1   12   10   47 o   3.9152   1.0250   14.380   11.395   3.0914   15.719   26.884   16.544   3.1483   1.3612   4.6822   1.5327 -1.533913 2.049921 
1 1 1   12   11    0 o   40.396   0.5863  1633.55   47.362  1645.47   66.788  1621.49   67.175   40.544   0.8236   40.247   0.8345 0.2970886 1.172529 
1 1 1   12   11    1 o   42.917   0.6109  1845.06   52.390  1934.05   74.039  1755.84   74.143   43.955   0.8422   41.878   0.8852 2.076309 1.221855 
1 1 1   12   11    2 o   25.927   0.5064  672.895   26.251  693.183   37.117  652.592   37.131   26.319   0.7051   25.536   0.7270 0.7828045 1.012818 
1 1 1   12   11    3 o   66.548   0.8199  4437.61  109.117  4367.82  154.288  4507.44  154.342   66.024   1.1684   67.073   1.1506 -1.048988 1.639823 
1 1 1   12   11    4 o   23.052   0.4978  531.759   22.950  538.761   32.578  524.860   32.336   23.203   0.7020   22.902   0.7060 0.3014030 0.9955983 
1 1 1   12   11    5 o   74.129   0.8921  5507.72  132.246  5435.12  187.148  5580.13  186.901   73.640   1.2707   74.618   1.2524 -0.9783325 1.784135 
1 1 1   12   11    6 o   36.446   0.5740  1329.54   41.842  1326.00   59.187  1333.07   59.162   36.397   0.8131   36.494   0.8106 -0.9706497E-01 1.148077 
1 1 1   12   11    7 o   15.373   0.5120  236.246   15.733  228.019   21.806  245.180   22.722   15.094   0.7223   15.652   0.7258 -0.5576525 1.023989 
1 1 1   12   11    8 o   43.144   0.7407  1820.47   61.030  1723.86   74.918  2011.04  105.225   41.493   0.9028   44.796   1.1745 -3.302971 1.481382 
1 1 1   12   11    9 f   78.898   1.1533  6256.23  171.778  6263.09  210.742  6242.64  296.526   79.021   1.3335   78.775   1.8821 0.2460556 2.306603 
1 1 1   12   11   10 o   56.486   1.0380  3202.89  117.226  3302.78  166.222  3104.05  165.345   57.365   1.4488   55.607   1.4867 1.757961 2.075930 
1 1 1   12   11   11 o   42.615   0.8831  1821.73   75.184  1715.62  105.941  1929.40  106.717   41.361   1.2807   43.869   1.2163 -2.507378 1.766223 
1 1 1   12   11   12 o   16.276   0.7384  265.159   24.038   0.0000   0.0000  265.159   24.038  ?   ?    16.276   0.7384      ?      ? 
1 1 1   12   11   13 o   73.701   1.2657  5449.43  186.569   0.0000   0.0000  5449.43  186.569  ?   ?    73.701   1.2657      ?      ? 
1 1 1   12   11   14 o   66.757   1.1748  4469.80  156.850   0.0000   0.0000  4469.80  156.850  ?   ?    66.757   1.1748      ?      ? 
1 1 1   12   11   15 o   37.683   0.8404  1422.30   63.336   0.0000   0.0000  1422.30   63.336  ?   ?    37.683   0.8404      ?      ? 
1 1 1   12   11   16 o   18.274   0.7694  332.589   28.002  310.433   37.543  360.371   42.039   17.594   1.0669   18.954   1.1090 -1.360188 1.538872 
1 1 1   12   11   17 o   48.232   0.7895  2244.39   72.657  2056.40   88.649  2629.09  126.814   45.291   0.9787   51.172   1.2391 -5.881351 1.578964 
1 1 1   12   11   18 o   34.894   0.7009  1204.08   46.350  1168.84   56.677  1275.24   80.536   34.151   0.8298   35.638   1.1299 -1.487083 1.401883 
1 1 1   12   11   19 o   7.6170   1.0769   60.546   15.146   62.239   18.500   57.106   26.376   7.8681   1.1756   7.3660   1.8046 0.5021338 2.153737 
1 1 1   12   11   20 o   4.0054   1.0187   12.431   11.046   1.7446   16.575   20.967   14.814   3.4218   1.4355   4.5891   1.4457 -1.167332 2.037328 
1 1 1   12   11   21 o   33.217   0.5711  1107.06   37.935  1087.22   53.781  1126.71   53.516   32.920   0.8168   33.515   0.7984 -0.5948524 1.142222 
1 1 1   12   11   22 o   68.602   0.8532  4745.80  117.026  4608.34  165.484  4883.31  165.516   67.600   1.2240   69.604   1.1890 -2.003983 1.706425 
1 1 1   12   11   23 o   17.191   0.5594  296.875   19.222  305.158   27.002  288.365   27.370   17.436   0.7743   16.947   0.8075 0.4893341 1.118795 
1 1 1   12   11   24 o   11.297   0.6646  128.415   15.010  132.669   21.224  124.159   21.231   11.485   0.9240   11.109   0.9556 0.3766718 1.329268 
1 1 1   12   11   25 o   16.243   0.5744  265.041   18.660  262.713   26.464  267.343   26.314   16.172   0.8182   16.315   0.8065 -0.1429329 1.148852 
1 1 1   12   11   26 o   12.879   0.6100  166.931   15.703  173.279   22.192  160.565   22.223   13.126   0.8453   12.632   0.8796 0.4937258 1.219947 
1 1 1   12   11   27 o   14.786   0.7179  216.099   20.053  233.588   35.200  207.696   24.400   15.202   1.1578   14.370   0.8490 0.8316517 1.435707 
1 1 1   12   11   28 o   12.652   0.8144  170.290   18.548  141.595   33.081  183.447   22.400   11.800   1.4018   13.504   0.8294 -1.704494 1.628749 
1 1 1   12   11   29 o   6.9825   1.1006   57.449   15.047   28.613   25.646   72.585   18.581   5.4968   1.9083   8.4683   1.0971 -2.971525 2.201180 
1 1 1   12   11   30 o   13.903   0.7346  193.109   19.430  203.417   33.425  187.848   23.880   14.157   1.1805   13.650   0.8747 0.5071440 1.469272 
1 1 1   12   11   31 o   14.230   0.7384  205.282   19.862  203.844   34.126  206.018   24.426   14.164   1.2047   14.295   0.8543 -0.1318445 1.476888 
1 1 1   12   11   32 o   15.818   0.8357  254.685   26.343  228.737   37.090  281.097   37.421   14.992   1.2370   16.645   1.1241 -1.652779 1.671449 
1 1 1   12   11   33 o   22.399   0.6672  500.542   28.213  487.303   34.398  527.753   49.315   21.991   0.7821   22.806   1.0812 -0.8155937 1.334379 
1 1 1   12   11   34 o   8.2592   1.0244   63.517   15.778   43.744   19.165  105.112   27.797   6.3925   1.5211   10.126   1.3726 -3.733336 2.048814 
1 1 1   12   11   35 o   11.194   0.8755  134.727   18.133  108.899   30.444  148.928   22.575   10.265   1.4830   12.124   0.9310 -1.859060 1.751000 
1 1 1   12   11   36 o   6.9140   1.0753   60.022   15.968   10.575   26.805   87.224   19.881   4.5758   1.8630   9.2521   1.0744 -4.676269 2.150607 
1 1 1   12   11   37 o   9.2173   0.9457   80.715   16.680   63.905   20.320  115.449   29.208   7.8743   1.2903   10.560   1.3829 -2.686066 1.891357 
1 1 1   12   11   38 o   11.890   0.8998  156.348   19.263  174.263   23.610  120.679   33.314   13.082   0.9024   10.698   1.5570 2.383553 1.799555 
1 1 1   12   11   39 o   10.179   1.0136  117.547   17.963  131.024   22.033   90.832   31.020   11.311   0.9740   9.0468   1.7778 2.264099 2.027157 
1 1 1   12   11   40 o   6.6087   1.2073   48.978   15.389   49.184   18.671   48.543   27.177   6.6961   1.4372   6.5214   1.9402 0.1747212 2.414517 
1 1 1   12   11   41 o   15.809   0.6641  253.593   20.996  253.593   20.996   0.0000   0.0000   15.809   0.6641  ?   ?       ?      ? 
1 1 1   12   11   42 o   3.3185   1.3330   6.6955   13.517   6.6955   13.517   0.0000   0.0000   3.3185   1.3330  ?   ?       ?      ? 
1 1 1   12   11   43 o   3.6578   1.0782   3.9161   11.419  -0.1063   13.090   16.720   23.355   2.8609   1.2396   4.4548   1.7644 -1.593928 2.156313 
1 1 1   12   11   44 o   4.3722   1.0573   2.6259   13.093 -18.7344   15.826   48.954   23.308   2.4139   1.1551   6.3305   1.7713 -3.916610 2.114633 
1 1 1   12   11   45 o   3.9710   1.0550   14.406   11.847   23.293   16.748   5.5038   16.761   4.5267   1.5433   3.4153   1.4387 1.111354 2.109909 
1 1 1   12   11   46 o   8.5698   0.8056   81.041   13.739   87.731   19.190   74.004   19.681   8.9809   1.0683   8.1586   1.2061 0.8223190 1.611250 
1 1 1   12   11   47 o   5.3093   0.9335   32.952   11.676   10.112   16.410   56.373   16.617   3.5417   1.4516   7.0769   1.1740 -3.535243 1.866919 
1 1 1   12   12    0 o   28.945   0.5134  838.880   29.695  880.382   42.017  797.467   41.973   29.661   0.7083   28.228   0.7434 1.432276 1.026840 
1 1 1   12   12    1 o   17.070   0.4899  291.684   16.721  285.921   23.801  297.300   23.496   16.903   0.7040   17.237   0.6816 -0.3334408 0.9798847 
1 1 1   12   12    2 o   36.742   0.5684  1351.26   41.770  1366.16   59.075  1336.36   59.068   36.945   0.7995   36.540   0.8083 0.4054604 1.136887 
1 1 1   12   12    3 o   18.503   0.4908  343.180   18.105  376.190   25.678  310.548   25.530   19.390   0.6622   17.616   0.7246 1.773758 0.9816056 
1 1 1   12   12    4 o   16.453   0.4998  270.815   16.436  284.902   23.472  257.261   23.023   16.873   0.6955   16.033   0.7180 0.8397446 0.9996158 
1 1 1   12   12    5 o   17.769   0.4975  316.094   17.674  323.113   24.856  308.916   25.136   17.969   0.6916   17.569   0.7153 0.3996181 0.9950260 
1 1 1   12   12    6 o   26.300   0.5170  692.471   27.185  715.675   38.450  669.278   38.440   26.741   0.7189   25.859   0.7433 0.8820724 1.034063 
1 1 1   12   12    7 o   46.021   0.6455  2120.99   59.405  2152.25   84.034  2089.76   83.989   46.360   0.9063   45.681   0.9193 0.6788826 1.290927 
1 1 1   12   12    8 o   35.834   0.7004  1288.95   47.377  1294.47   58.159  1278.05   81.683   35.958   0.8087   35.709   1.1437 0.2491417 1.400755 
1 1 1   12   12    9 o   67.121   1.0143  4518.70  128.633  4513.21  157.857  4529.56  221.920   67.099   1.1763   67.142   1.6526 -0.4259491E-01 2.028499 
1 1 1   12   12   10 o   38.670   0.8387  1499.69   64.816  1567.85   91.739  1431.75   91.589   39.550   1.1598   37.791   1.2118 1.759541 1.677354 
1 1 1   12   12   11 o   44.168   0.8981  1956.82   79.319  1908.12  112.100  2005.66  112.248   43.616   1.2851   44.720   1.2550 -1.104053 1.796240 
1 1 1   12   12   12 o   17.469   0.7506  305.533   26.226   0.0000   0.0000  305.533   26.226  ?   ?    17.469   0.7506      ?      ? 
1 1 1   12   12   13 o   49.599   0.9606  2464.98   95.292   0.0000   0.0000  2464.98   95.292  ?   ?    49.599   0.9606      ?      ? 
1 1 1   12   12   14 o   52.606   1.0005  2773.75  105.261   0.0000   0.0000  2773.75  105.261  ?   ?    52.606   1.0005      ?      ? 
1 1 1   12   12   15 o   33.761   0.8124  1141.72   54.857   0.0000   0.0000  1141.72   54.857  ?   ?    33.761   0.8124      ?      ? 
1 1 1   12   12   16 o   21.826   0.6496  467.640   26.259  452.300   31.404  503.287   47.874   21.252   0.7388   22.401   1.0686 -1.148470 1.299130 
1 1 1   12   12   17 o   45.200   0.7781  2011.61   66.677  1932.65   81.397  2172.68  116.251   43.902   0.9270   46.498   1.2501 -2.595196 1.556298 
1 1 1   12   12   18 o   29.804   0.6613  862.088   37.436  803.816   45.552  983.342   65.708   28.316   0.8043   31.292   1.0499 -2.975533 1.322609 
1 1 1   12   12   19 o   19.173   0.7006  380.165   24.907  401.017   30.508  338.487   43.131   20.001   0.7627   18.345   1.1755 1.655834 1.401249 
1 1 1   12   12   20 o   33.980   0.5744  1158.25   39.026  1195.69   55.393  1121.34   54.992   34.526   0.8022   33.433   0.8224 1.093262 1.148858 
1 1 1   12   12   21 o   35.109   0.5838  1236.88   40.968  1301.66   58.483  1174.46   57.406   36.013   0.8120   34.204   0.8392 1.809120 1.167686 
1 1 1   12   12   22 o   10.259   0.6914  106.331   13.971  103.037   21.539  108.722   18.356   10.116   1.0646   10.402   0.8823 -0.2865248 1.382714 
1 1 1   12   12   23 o   7.4119   0.9371   57.938   13.302   43.821   19.264   70.801   18.389   6.4433   1.5196   8.3805   1.0971 -1.937183 1.874261 
1 1 1   12   12   24 o   8.0988   1.0989   75.490   15.736   49.906   27.984   87.321   19.030   6.8851   1.9459   9.3126   1.0217 -2.427503 2.197850 
1 1 1   12   12   25 o   23.690   0.6530  550.914   29.381  608.795   51.258  522.589   35.857   24.572   1.0430   22.807   0.7861 1.765635 1.306066 
1 1 1   12   12   26 o   11.512   0.7876  133.888   17.065  133.941   29.634  133.861   20.872   11.493   1.2892   11.530   0.9051 -0.3690147E-01 1.575210 
1 1 1   12   12   27 o   27.899   0.6910  796.214   36.035  749.516   62.426  819.551   44.130   27.237   1.1460   28.561   0.7726 -1.324028 1.382078 
1 1 1   12   12   28 o   15.632   0.7011  246.167   20.741  248.628   35.711  244.914   25.478   15.667   1.1397   15.598   0.8167 0.6889057E-01 1.402116 
1 1 1   12   12   29 o   5.0149   1.0630   22.982   12.500   41.814   18.764   7.9591   16.760   6.2699   1.5136   3.7600   1.4929 2.509849 2.125999 
1 1 1   12   12   30 o   9.4548   0.7741   90.315   14.616   96.238   21.333   85.073   20.067   9.7462   1.0944   9.1634   1.0949 0.5828123 1.548106 
1 1 1   12   12   31 o   7.6425   0.9615   61.675   14.143   51.167   20.718   70.846   19.355   6.9315   1.5350   8.3535   1.1585 -1.422000 1.923079 
1 1 1   12   12   32 o   27.675   0.6777  763.608   35.759  739.966   44.026  809.446   61.302   27.096   0.8124   28.254   1.0849 -1.157522 1.355320 
1 1 1   12   12   33 o   4.4979   1.2093   14.785   14.519   12.214   18.083   19.448   24.356   4.1021   1.5729   4.8938   1.8372 -0.7917113 2.418514 
1 1 1   12   12   34 o   3.5411   1.0311  -1.5752   13.683   15.555   16.690 -36.6894   23.896   4.2249   1.5321   2.8572   1.3805 1.367671 2.062285 
1 1 1   12   12   35 o   16.346   0.6964  269.339   21.612  277.377   37.128  265.220   26.579   16.491   1.1257   16.200   0.8203 0.2910175 1.392877 
1 1 1   12   12   36 o   13.791   0.7559  188.507   19.885  176.753   24.348  212.052   34.460   13.198   0.9224   14.384   1.1979 -1.186046 1.511891 
1 1 1   12   12   37 o   13.516   0.7618  183.705   19.327  177.845   23.416  196.232   34.233   13.233   0.8847   13.798   1.2405 -0.5653191 1.523659 
1 1 1   12   12   38 o   8.3334   1.0772   74.513   16.557   74.633   20.358   74.279   28.453   8.4939   1.1984   8.1728   1.7902 0.3210688 2.154305 
1 1 1   12   12   39 o   4.5832   1.2112   18.846   14.723   22.235   18.112   12.246   25.278   4.6884   1.6049   4.4780   1.8143 0.2103615 2.422306 
1 1 1   12   12   40 o   10.384   0.8623  102.884   17.095   76.705   20.881  156.092   29.769   8.5588   1.2199   12.210   1.2191 -3.650850 1.724591 
1 1 1   12   12   41 o   4.5119   1.4456   21.745   14.763   21.745   14.763   0.0000   0.0000   4.5119   1.4456  ?   ?       ?      ? 
1 1 1   12   12   42 o   2.1090   1.0185 -19.1197   12.968 -19.1197   12.968   0.0000   0.0000   2.1090   1.0185  ?   ?       ?      ? 
1 1 1   12   12   43 o   9.9702   0.8377  103.060   16.703  103.060   16.703   0.0000   0.0000   9.9702   0.8377  ?   ?       ?      ? 
1 1 1   12   12   44 o   4.4121   1.1655   20.333   13.898   24.795   17.019   11.398   24.081   4.6689   1.5558   4.1552   1.7358 0.5136752 2.331005 
1 1 1   12   12   45 o   3.9339   1.0561   15.287   11.511   17.891   16.132   12.587   16.429   4.1000   1.5033   3.7679   1.4838 0.3321345 2.112236 
1 1 1   12   12   46 o   2.5185   0.8358 -11.5079   10.686 -13.3148   15.194  -9.7392   15.032   2.4673   1.1666   2.5697   1.1974 -0.1023502 1.671687 
1 1 1   12   13    0 o   59.986   0.7558  3605.93   90.631  3734.35  127.981  3476.74  128.363   61.059   1.0480   58.912   1.0894 2.147560 1.511689 
1 1 1   12   13    1 o   45.990   0.6354  2117.90   58.432  2162.64   82.657  2073.21   82.614   46.476   0.8892   45.504   0.9078 0.9722328 1.270742 
1 1 1   12   13    2 o   20.111   0.4856  404.714   19.532  408.061   27.732  401.419   27.513   20.193   0.6867   20.028   0.6869 0.1650200 0.9712404 
1 1 1   12   13    3 o   6.8972   0.7394   49.318   9.5681   66.151   13.727   33.411   13.344   8.1287   0.8443   5.6658   1.2141 2.462925 1.478850 
1 1 1   12   13    4 o   64.067   0.7972  4113.74  102.125  4216.08  144.535  4011.70  144.319   64.864   1.1141   63.270   1.1405 1.594818 1.594376 
1 1 1   12   13    5 o   13.920   0.5253  194.411   14.589  183.473   20.941  204.725   20.336   13.538   0.7734   14.302   0.7109 -0.7637701 1.050523 
1 1 1   12   13    6 o   37.157   0.5791  1382.29   43.036  1375.83   60.927  1388.72   60.798   37.070   0.8218   37.244   0.8162 -0.1734962 1.158244 
1 1 1   12   13    7 o   27.048   0.5241  732.238   28.341  706.592   39.852  758.478   40.311   26.569   0.7500   27.528   0.7322 -0.9588432 1.048131 
1 1 1   12   13    8 o   39.992   0.7257  1586.70   55.108  1553.92   67.659  1651.32   94.984   39.395   0.8587   40.589   1.1701 -1.193886 1.451389 
1 1 1   12   13    9 o   11.616   0.6894  127.633   15.047  114.834   18.017  157.144   27.358   10.709   0.8412   12.522   1.0923 -1.813094 1.378702 
1 1 1   12   13   10 o   52.435   0.9899  2761.00  103.776  2692.30  147.223  2828.85  146.305   51.783   1.4215   53.087   1.3780 -1.303352 1.979798 
1 1 1   12   13   11 o   47.744   0.9362  2287.98   89.388  2315.88  126.749  2260.37  126.081   48.034   1.3194   47.453   1.3285 0.5803757 1.872324 
1 1 1   12   13   12 o   44.311   0.9036  1966.98   80.080   0.0000   0.0000  1966.98   80.080  ?   ?    44.311   0.9036      ?      ? 
1 1 1   12   13   13 o   40.648   0.8622  1655.23   70.092   0.0000   0.0000  1655.23   70.092  ?   ?    40.648   0.8622      ?      ? 
1 1 1   12   13   14 o   28.286   0.7730  801.310   43.729   0.0000   0.0000  801.310   43.729  ?   ?    28.286   0.7730      ?      ? 
1 1 1   12   13   15 o   52.247   0.8810  2789.17   86.115  2601.22  148.597  2884.21  105.668   50.859   1.4609   53.636   0.9850 -2.777290 1.761955 
1 1 1   12   13   16 o   34.116   0.6797  1126.80   44.058  1045.79   53.593  1295.70   77.381   32.303   0.8295   35.928   1.0769 -3.625713 1.359341 
1 1 1   12   13   17 o   41.858   0.7601  1745.61   60.226  1716.35   73.770  1804.08  104.287   41.365   0.8917   42.351   1.2312 -0.9851799 1.520217 
1 1 1   12   13   18 o   26.537   0.6664  703.082   33.382  695.670   40.836  718.014   57.960   26.343   0.7751   26.731   1.0842 -0.3879223 1.332718 
1 1 1   12   13   19 o   15.452   0.7346  243.221   21.556  250.854   26.830  229.323   36.205   15.812   0.8484   15.093   1.1994 0.7191153 1.469170 
1 1 1   12   13   20 o   26.213   0.6604  682.543   32.490  712.927   57.355  668.185   39.427   26.617   1.0774   25.808   0.7638 0.8084793 1.320705 
1 1 1   12   13   21 o   21.338   0.6583  451.325   26.327  475.937   46.714  439.870   31.870   21.740   1.0744   20.937   0.7611 0.8039074 1.316638 
1 1 1   12   13   22 o   8.8958   0.8676   77.045   14.362   87.800   26.248   72.449   17.159   9.3087   1.4099   8.4828   1.0114 0.8258381 1.735125 
1 1 1   12   13   23 o   32.084   0.8020  1038.46   51.426  991.403   72.615  1085.82   72.841   31.349   1.1582   32.819   1.1097 -1.470554 1.604020 
1 1 1   12   13   24 o   25.174   0.7672  639.212   38.610  613.114   54.364  665.773   54.844   24.652   1.1026   25.696   1.0672 -1.043997 1.534494 
1 1 1   12   13   25 o   16.104   0.8178  263.265   26.010  212.771   36.260  316.791   37.332   14.492   1.2511   17.716   1.0536 -3.224502 1.635623 
1 1 1   12   13   26 o   18.529   0.6750  344.847   23.514  343.142   28.691  348.334   41.035   18.481   0.7762   18.576   1.1045 -0.9519768E-01 1.349971 
1 1 1   12   13   27 o   9.1131   0.7519   84.630   13.547   98.623   19.081   70.408   19.236   9.8875   0.9649   8.3387   1.1534 1.548829 1.503799 
1 1 1   12   13   28 o   5.3239   1.0487   28.916   12.371   44.016   17.626   14.259   17.366   6.4493   1.4062   4.1985   1.5562 2.250816 2.097386 
1 1 1   12   13   29 o   13.701   0.6286  189.735   17.187  179.778   24.679  199.112   23.950   13.346   0.9246   14.055   0.8520 -0.7091084 1.257273 
1 1 1   12   13   30 o   11.602   0.6878  135.791   15.938  146.213   23.022  126.198   22.087   12.030   0.9568   11.173   0.9884 0.8575220 1.375680 
1 1 1   12   13   31 o   11.699   0.6950  138.233   16.056  169.288   23.392  110.569   22.078   12.950   0.9032   10.448   1.0566 2.502235 1.390032 
1 1 1   12   13   32 o   19.678   0.6901  392.268   25.952  393.104   32.293  390.744   43.607   19.743   0.8178   19.613   1.1117 0.1296616 1.380117 
1 1 1   12   13   33 o   8.7414   1.0049   78.210   16.411   74.876   20.304   84.492   27.871   8.5727   1.1842   8.9101   1.6239 -0.3373747 2.009801 
1 1 1   12   13   34 o   15.776   0.7113  248.048   21.326  238.169   26.111  267.843   36.959   15.348   0.8506   16.205   1.1404 -0.8571911 1.422692 
1 1 1   12   13   35 o   19.193   0.6935  376.150   24.904  379.818   30.379  368.632   43.487   19.391   0.7833   18.996   1.1447 0.3954277 1.387027 
1 1 1   12   13   36 o   4.7197   1.2158   11.579   15.031  -1.2248   18.206   38.991   26.638   3.3810   1.4634   6.0584   1.9418 -2.677406 2.431520 
1 1 1   12   13   37 o   4.9903   1.1874   22.979   12.640   19.844   14.644   32.139   25.032   4.4111   1.4419   5.5694   1.8869 -1.158315 2.374723 
1 1 1   12   13   38 o   8.7987   1.0446   80.498   16.825   76.211   20.358   89.738   29.886   8.5781   1.1866   9.0192   1.7196 -0.4411049 2.089237 
1 1 1   12   13   39 o   19.142   0.6936  375.585   24.961  373.091   30.479  380.664   43.495   19.136   0.7964   19.148   1.1358 -0.1128197E-01 1.387152 
1 1 1   12   13   40 o   9.5167   1.0282  104.509   17.062  116.723   20.943   80.406   29.421   10.635   0.9846   8.3984   1.8053 2.236591 2.056326 
1 1 1   12   13   41 o   2.8001   1.2407  -3.1587   13.783  -3.1587   13.783   0.0000   0.0000   2.8001   1.2407  ?   ?       ?      ? 
1 1 1   12   13   42 o   9.4371   0.8439   91.920   15.928   91.920   15.928   0.0000   0.0000   9.4371   0.8439  ?   ?       ?      ? 
1 1 1   12   13   43 o   7.9385   0.9641   66.342   15.307   66.342   15.307   0.0000   0.0000   7.9385   0.9641  ?   ?       ?      ? 
1 1 1   12   13   44 o   3.2891   1.0346  -2.9111   12.971  -7.3358   15.957   5.7046   22.267   2.7859   1.2749   3.7923   1.6298 -1.006391 2.069217 
1 1 1   12   13   45 o   8.4951   1.1256   79.071   19.124   79.071   19.124   0.0000   0.0000   8.4951   1.1256  ?   ?       ?      ? 
1 1 1   12   13   46 o   3.3125   1.4044   5.9709   16.136   5.9709   16.136   0.0000   0.0000   3.3125   1.4044  ?   ?       ?      ? 
1 1 1   12   14    0 o   35.449   0.5545  1259.07   39.260  1331.88   55.499  1186.16   55.544   36.477   0.7607   34.421   0.8068 2.055363 1.108912 
1 1 1   12   14    1 o   22.820   0.4920  521.072   22.447  541.711   31.980  501.028   31.516   23.265   0.6873   22.374   0.7043 0.8911171 0.9840699 
1 1 1   12   14    2 o   73.513   0.8849  5418.96  130.103  5439.54  184.159  5398.45  183.827   73.653   1.2502   73.374   1.2527 0.2790909 1.769786 
1 1 1   12   14    3 o   18.711   0.4934  350.405   18.462  353.407   26.095  347.396   26.124   18.791   0.6943   18.631   0.7011 0.1606541 0.9867399 
1 1 1   12   14    4 o   24.701   0.5066  610.716   25.018  631.325   35.497  590.374   35.266   25.115   0.7067   24.286   0.7260 0.8287888 1.013190 
1 1 1   12   14    5 o   57.115   0.7377  3268.42   84.250  3354.65  119.383  3182.86  118.914   57.866   1.0315   56.363   1.0549 1.503525 1.475431 
1 1 1   12   14    6 o   49.791   0.6741  2483.02   67.130  2490.57   95.142  2475.54   94.731   49.866   0.9540   49.716   0.9527 0.1506577 1.348238 
1 1 1   12   14    7 o   62.895   0.7907  3964.84   99.453  4038.30  140.898  3891.91  140.398   63.477   1.1098   62.313   1.1265 1.163319 1.581410 
1 1 1   12   14    8 o   35.444   0.6938  1258.15   46.543  1257.01   57.219  1260.38   80.017   35.431   0.8075   35.457   1.1284 -0.2561951E-01 1.387519 
1 1 1   12   14    9 o   42.099   0.7540  1778.07   59.959  1780.93   73.607  1772.42  103.370   42.167   0.8728   42.032   1.2296 0.1345863 1.507925 
1 1 1   12   14   10 o   84.761   1.4195  7250.39  240.537  7021.65  340.836  7477.36  339.508   83.415   2.0430   86.107   1.9714 -2.691162 2.839092 
1 1 1   12   14   11 o   99.084   1.6230  9936.31  321.628 10005.63  455.566  9867.42  454.139   99.430   2.2909   98.737   2.2997 0.6936722 3.246065 
1 1 1   12   14   12 o   68.790   1.1979  4748.92  164.800   0.0000   0.0000  4748.92  164.800  ?   ?    68.790   1.1979      ?      ? 
1 1 1   12   14   13 o   34.169   0.8031  1169.49   54.886   0.0000   0.0000  1169.49   54.886  ?   ?    34.169   0.8031      ?      ? 
1 1 1   12   14   14 o   11.290   0.8661  127.730   19.557   0.0000   0.0000  127.730   19.557  ?   ?    11.290   0.8661      ?      ? 
1 1 1   12   14   15 o   41.643   0.7665  1757.72   60.014  1691.80  103.467  1791.14   73.673   41.019   1.2612   42.267   0.8715 -1.247276 1.533032 
1 1 1   12   14   16 o   10.987   0.9155  118.898   19.879  104.900   25.802  139.341   31.182   10.210   1.2635   11.764   1.3253 -1.553720 1.831086 
1 1 1   12   14   17 o   27.630   0.7759  767.291   42.874  766.109   60.752  768.464   60.514   27.609   1.1002   27.652   1.0942 -0.4315948E-01 1.551721 
1 1 1   12   14   18 o   35.149   0.8248  1243.59   57.973  1226.44   82.230  1260.54   81.746   34.906   1.1779   35.393   1.1548 -0.4863243 1.649554 
1 1 1   12   14   19 o   4.1171   1.2114   4.0825   16.497   3.7866   23.414   4.3741   23.247   4.1105   1.7139   4.1237   1.7126 -0.1322222E-01 2.422851 
1 1 1   12   14   20 o   9.8994   1.0024   99.810   19.716  108.947   27.308   89.861   28.496   10.384   1.3149   9.4149   1.5133 0.9690056 2.004793 
1 1 1   12   14   21 o   37.049   0.7316  1391.36   50.833  1356.01   88.321  1408.86   62.161   36.648   1.2050   37.449   0.8299 -0.8014374 1.463148 
1 1 1   12   14   22 o   17.005   0.5611  290.311   19.018  291.163   28.110  289.592   25.825   17.025   0.8255   16.985   0.7602 0.4023170E-01 1.122256 
1 1 1   12   14   23 o   42.905   0.6354  1851.70   54.521  1824.97   77.310  1878.15   76.900   42.595   0.9075   43.216   0.8897 -0.6210327 1.270890 
1 1 1   12   14   24 o   19.030   0.5534  364.251   21.043  356.051   30.204  371.985   29.334   18.819   0.8025   19.241   0.7623 -0.4214687 1.106825 
1 1 1   12   14   25 o   25.476   0.5432  652.199   27.664  626.485   39.047  678.115   39.199   24.970   0.7819   25.983   0.7543 -1.012833 1.086434 
1 1 1   12   14   26 o   27.089   0.5441  738.621   29.412  679.984   41.519  797.693   41.672   26.003   0.7983   28.175   0.7395 -2.172112 1.088227 
1 1 1   12   14   27 f   9.8394   0.6983   98.085   13.687   88.783   19.467  107.178   19.246   9.3714   1.0386   10.307   0.9336 -0.9358788 1.396570 
1 1 1   12   14   28 o   14.741   0.5947  220.955   17.218  171.817   24.158  271.679   24.545   13.048   0.9257   16.434   0.7468 -3.385501 1.189411 
1 1 1   12   14   29 o   7.2963   0.9777   57.552   13.678   37.395   19.791   75.984   18.926   5.9328   1.6216   8.6598   1.0927 -2.727025 1.955453 
1 1 1   12   14   30 f   15.982   0.5939  257.880   18.933  251.583   27.608  263.470   26.013   15.792   0.8741   16.172   0.8043 -0.3795853 1.187814 
1 1 1   12   14   31 o   5.1043   1.0466   23.221   12.711   46.617   19.158   4.8216   16.989   6.6146   1.4846   3.5941   1.4755 3.020529 2.093123 
1 1 1   12   14   32 o   20.565   0.6809  424.964   26.810  417.306   33.271  439.144   45.275   20.338   0.8180   20.793   1.0887 -0.4548874 1.361748 
1 1 1   12   14   33 o   6.4234   1.2031   43.833   15.200   42.378   18.861   46.530   25.673   6.2836   1.5179   6.5632   1.8670 -0.2796741 2.406131 
1 1 1   12   14   34 o   4.7422   1.0952   19.791   14.970   39.562   18.184 -21.7855   26.369   6.0654   1.5059   3.4190   1.5907 2.646374 2.190442 
1 1 1   12   14   35 o   10.489   0.9873  125.475   17.744  143.830   21.780   89.241   30.601   11.905   0.9147   9.0720   1.7500 2.833410 1.974617 
1 1 1   12   14   36 o   26.909   0.6788  725.633   34.224  703.924   41.404  772.462   60.811   26.366   0.7852   27.452   1.1076 -1.085503 1.357669 
1 1 1   12   14   37 o   7.5876   1.0651   64.222   13.822   66.904   16.051   56.528   27.188   8.0837   0.9928   7.0916   1.8847 0.9921536 2.130170 
1 1 1   12   14   38 o   7.7703   1.0983   66.310   15.920   68.413   19.704   62.355   27.017   8.1106   1.2147   7.4300   1.8301 0.6806479 2.196533 
1 1 1   12   14   39 f   4.6701   1.1230   21.168   14.708   36.419   17.883 -10.7219   25.859   5.7235   1.5319   3.6167   1.6426 2.106780 2.246099 
1 1 1   12   14   40 o   6.9210   1.1336   55.717   15.085   61.302   18.436   44.403   26.240   7.6353   1.2073   6.2066   1.9190 1.428738 2.267216 
1 1 1   12   14   41 o   11.176   0.7722  127.973   17.261  127.973   17.261   0.0000   0.0000   11.176   0.7722  ?   ?       ?      ? 
1 1 1   12   14   42 o   3.0844   1.2891   3.7947   13.293   3.7947   13.293   0.0000   0.0000   3.0844   1.2891  ?   ?       ?      ? 
1 1 1   12   14   43 o   7.8219   0.9478   64.410   14.827   64.410   14.827   0.0000   0.0000   7.8219   0.9478  ?   ?       ?      ? 
1 1 1   12   14   44 o   5.6495   1.5548   38.562   18.121   38.562   18.121   0.0000   0.0000   5.6495   1.5548  ?   ?       ?      ? 
1 1 1   12   14   45 f   4.1177   1.4998   18.793   16.019   18.793   16.019   0.0000   0.0000   4.1177   1.4998  ?   ?       ?      ? 
1 1 1   12   15    0 f   81.452   0.9589  6657.65  156.130  6884.25  220.682  6430.55  220.922   82.845   1.3319   80.060   1.3797 2.785316 1.917711 
1 1 1   12   15    1 o   34.192   0.5483  1171.13   37.422  1264.96   53.221  1079.38   52.630   35.549   0.7486   32.836   0.8014 2.713425 1.096631 
1 1 1   12   15    2 f   38.851   0.5841  1511.44   45.332  1606.62   64.523  1418.67   63.702   40.060   0.8053   37.642   0.8462 2.418278 1.168137 
1 1 1   12   15    3 o   58.818   0.7486  3466.43   88.059  3527.61  124.786  3405.74  124.284   59.336   1.0515   58.300   1.0659 1.035492 1.497271 
1 1 1   12   15    4 o   36.073   0.5667  1302.98   40.881  1280.72   57.907  1325.09   57.724   35.766   0.8095   36.381   0.7933 -0.6151276 1.133450 
1 1 1   12   15    5 o   37.477   0.5798  1406.36   43.448  1443.99   61.651  1369.22   61.242   37.975   0.8117   36.978   0.8281 0.9972496 1.159572 
1 1 1   12   15    6 o   19.411   0.5004  377.611   19.392  402.761   27.415  352.428   27.433   20.059   0.6833   18.763   0.7311 1.296507 1.000702 
1 1 1   12   15    7 o   38.625   0.7101  1488.39   52.234  1473.33   64.503  1517.08   89.027   38.355   0.8409   38.895   1.1445 -0.5401230 1.420162 
1 1 1   12   15    8 o   61.428   0.9506  3794.11  110.436  3806.13  135.800  3770.63  189.768   61.612   1.1021   61.244   1.5493 0.3674507 1.901256 
1 1 1   12   15    9 o   24.278   0.6365  595.315   29.268  605.892   36.180  575.288   49.785   24.600   0.7354   23.956   1.0391 0.6441040 1.273011 
1 1 1   12   15   10 o   18.945   0.7318  360.151   27.577  312.685   38.473  410.311   39.550   17.657   1.0895   20.232   0.9774 -2.575228 1.463626 
1 1 1   12   15   11 o   26.066   0.7414  680.377   38.649   0.0000   0.0000  680.377   38.649  ?   ?    26.066   0.7414      ?      ? 
1 1 1   12   15   12 o   74.600   1.2763  5589.06  190.421   0.0000   0.0000  5589.06  190.421  ?   ?    74.600   1.2763      ?      ? 
1 1 1   12   15   13 o   18.028   0.7385  325.536   26.625   0.0000   0.0000  325.536   26.625  ?   ?    18.028   0.7385      ?      ? 
1 1 1   12   15   14 o   12.883   0.8336  166.406   21.479   0.0000   0.0000  166.406   21.479  ?   ?    12.883   0.8336      ?      ? 
1 1 1   12   15   15 o   30.216   0.6939  945.205   38.929  835.811   67.093  1000.73   47.798   28.833   1.1635   31.598   0.7563 -2.765541 1.387712 
1 1 1   12   15   16 o   42.649   0.8889  1831.42   75.802  1775.42  106.820  1888.23  107.585   41.989   1.2720   43.309   1.2420 -1.320381 1.777821 
1 1 1   12   15   17 o   7.7192   1.0904   69.280   15.342   83.836   18.847   40.686   26.415   9.1325   1.0318   6.3058   1.9212 2.826723 2.180755 
1 1 1   12   15   18 o   44.127   0.7755  1938.04   64.970  1891.45   79.712  2030.23  112.136   43.389   0.9186   44.864   1.2497 -1.474747 1.551000 
1 1 1   12   15   19 o   38.149   0.7322  1458.61   52.994  1445.37   65.199  1484.39   90.970   37.933   0.8594   38.365   1.1856 -0.4315109 1.464303 
1 1 1   12   15   20 o   42.636   0.7642  1812.67   61.928  1771.37   76.094  1893.67  106.571   41.973   0.9065   43.299   1.2307 -1.325577 1.528459 
1 1 1   12   15   21 o   24.015   0.5388  578.993   25.866  576.485   37.140  581.356   36.045   23.963   0.7749   24.067   0.7488 -0.1041584 1.077639 
1 1 1   12   15   22 o   4.2400   0.9592   8.1996   10.708   36.269   17.791  -7.7460   13.409   5.8653   1.5082   2.6146   1.1857 3.250717 1.918458 
1 1 1   12   15   23 o   3.7310   1.0535   7.0089   11.843   9.8641   17.628   4.6599   15.990   3.9513   1.5426   3.5106   1.4352 0.4407034 2.107006 
1 1 1   12   15   24 o   14.818   0.5933  222.279   17.463  203.098   25.482  239.262   23.978   14.206   0.8969   15.431   0.7769 -1.225246 1.186618 
1 1 1   12   15   25 o   17.883   0.5545  321.658   19.819  314.361   28.326  328.655   27.739   17.682   0.8010   18.084   0.7670 -0.4016151 1.108974 
1 1 1   12   15   26 o   9.9128   0.6951   99.439   13.740  107.870   19.385   90.927   19.478   10.340   0.9373   9.4852   1.0267 0.8550653 1.390244 
1 1 1   12   15   27 o   11.368   0.6498  130.264   14.764  123.736   20.580  137.185   21.192   11.073   0.9293   11.662   0.9086 -0.5886106 1.299651 
1 1 1   12   15   28 o   21.981   0.5394  486.535   23.700  471.444   33.682  501.333   33.355   21.641   0.7782   22.322   0.7471 -0.6812363 1.078802 
1 1 1   12   15   29 o   19.595   0.5602  387.586   21.902  362.110   31.284  412.079   30.674   18.956   0.8252   20.234   0.7580 -1.277817 1.120478 
1 1 1   12   15   30 o   18.191   0.5658  333.315   20.575  337.466   29.640  329.456   28.583   18.299   0.8099   18.084   0.7903 0.2151203 1.131583 
1 1 1   12   15   31 o   31.220   0.7084  996.464   41.514  1014.28   50.900  961.066   71.746   31.714   0.8025   30.727   1.1675 0.9869823 1.416705 
1 1 1   12   15   32 o   13.985   0.7804  204.524   20.705  219.341   26.091  179.318   34.030   14.730   0.8856   13.240   1.2851 1.490073 1.560703 
1 1 1   12   15   33 o   17.898   0.6847  317.057   23.478  298.671   28.920  352.599   40.210   17.187   0.8413   18.609   1.0804 -1.421429 1.369336 
1 1 1   12   15   34 o   2.9050   0.9619 -17.5016   13.711  -9.9285   16.773 -32.7526   23.802   2.8853   1.3152   2.9247   1.4040 -0.3931665E-01 1.923846 
1 1 1   12   15   35 o   11.209   0.8223  123.938   17.751  111.843   21.889  147.172   30.339   10.467   1.0456   11.950   1.2694 -1.482435 1.644597 
1 1 1   12   15   36 o   12.004   0.7887  144.564   18.017  136.794   22.045  160.199   31.270   11.575   0.9522   12.432   1.2576 -0.8568201 1.577431 
1 1 1   12   15   37 o   7.9903   0.9977   62.307   13.416   56.981   15.251   80.527   28.212   7.4489   1.0237   8.5318   1.7128 -1.082857 1.995465 
1 1 1   12   15   38 o   12.212   0.7637  151.762   18.653  151.762   18.653   0.0000   0.0000   12.212   0.7637  ?   ?       ?      ? 
1 1 1   12   15   39 o   5.7824   1.5919   37.466   18.992   37.466   18.992   0.0000   0.0000   5.7824   1.5919  ?   ?       ?      ? 
1 1 1   12   15   40 o   3.4987   1.4572   5.0542   16.898   5.0542   16.898   0.0000   0.0000   3.4987   1.4572  ?   ?       ?      ? 
1 1 1   12   15   41 o   10.122   0.9892  107.019   20.025  107.019   20.025   0.0000   0.0000   10.122   0.9892  ?   ?       ?      ? 
1 1 1   12   15   42 o   2.9504   1.2619   1.7502   13.233   1.7502   13.233   0.0000   0.0000   2.9504   1.2619  ?   ?       ?      ? 
1 1 1   12   15   43 o   8.0271   0.9190   67.844   14.754   67.844   14.754   0.0000   0.0000   8.0271   0.9190  ?   ?       ?      ? 
1 1 1   12   15   44 o   6.5037   1.1402   54.311   14.584   59.759   18.034   44.015   24.793   7.2135   1.2978   5.7940   1.8751 1.419487 2.280395 
1 1 1   12   15   45 o   8.2582   0.8094   76.149   13.330   70.098   18.827   82.233   18.877   7.8921   1.1927   8.6243   1.0944 -0.7321935 1.618737 
1 1 1   12   16    0 o   31.196   0.6302  961.274   37.341  1017.21   64.562  933.160   45.773   31.861   1.0132   30.530   0.7496 1.330305 1.260363 
1 1 1   12   16    1 o   28.761   0.6240  819.305   33.904  856.407   59.109  801.112   41.390   29.234   1.0110   28.288   0.7316 0.9453793 1.247905 
1 1 1   12   16    2 o   48.108   0.7945  2308.51   72.172  2356.97  125.243  2284.41   88.309   48.464   1.2921   47.753   0.9247 0.7109413 1.588901 
1 1 1   12   16    3 o   21.508   0.6002  455.148   24.365  487.739   42.802  439.524   29.635   22.063   0.9700   20.954   0.7072 1.108957 1.200418 
1 1 1   12   16    4 o   48.002   0.7953  2292.96   72.252  2364.78  125.108  2257.02   88.503   48.542   1.2887   47.463   0.9323 1.078136 1.590569 
1 1 1   12   16    5 o   38.069   0.5827  1451.18   44.350  1499.70   63.118  1403.85   62.331   38.698   0.8155   37.440   0.8324 1.258255 1.165336 
1 1 1   12   16    6 o   46.384   0.7626  2087.72   67.244  2377.43  117.785  1947.64   81.904   48.679   1.2098   44.089   0.9288 4.589500 1.525262 
1 1 1   12   16    7 o   72.945   1.2464  5359.07  181.807  5512.60  258.981  5209.90  255.287   73.979   1.7504   71.912   1.7750 2.067146 2.492881 
1 1 1   12   16    8 o   19.498   0.7294  380.785   28.378  386.634   41.716  375.748   38.717   19.635   1.0623   19.360   0.9999 0.2752876 1.458858 
1 1 1   12   16    9 f   67.797   1.1830  4629.12  160.401  4694.86  227.892  4564.59  225.804   68.275   1.6689   67.319   1.6771 0.9562454 2.366025 
1 1 1   12   16   10 o   40.013   0.8510  1607.78   68.018  1709.70   96.641  1507.72   95.749   41.274   1.1707   38.752   1.2354 2.522598 1.702002 
1 1 1   12   16   11 o   36.285   0.8150  1319.14   59.147   0.0000   0.0000  1319.14   59.147  ?   ?    36.285   0.8150      ?      ? 
1 1 1   12   16   12 o   29.407   0.7608  866.518   44.747   0.0000   0.0000  866.518   44.747  ?   ?    29.407   0.7608      ?      ? 
1 1 1   12   16   13 o   26.311   0.7503  693.787   39.482   0.0000   0.0000  693.787   39.482  ?   ?    26.311   0.7503      ?      ? 
1 1 1   12   16   14 o   28.581   0.7664  818.846   43.806   0.0000   0.0000  818.846   43.806  ?   ?    28.581   0.7664      ?      ? 
1 1 1   12   16   15 o   56.895   0.9372  3330.84   99.397  3068.71  172.005  3462.27  121.792   55.093   1.5611   58.698   1.0374 -3.605465 1.874347 
1 1 1   12   16   16 o   17.756   0.7583  316.523   26.857  309.498   36.495  324.822   39.666   17.544   1.0401   17.967   1.1039 -0.4228325 1.516679 
1 1 1   12   16   17 o   13.955   0.6994  189.937   18.618  177.415   22.774  215.169   32.328   13.292   0.8567   14.618   1.1058 -1.325802 1.398819 
1 1 1   12   16   18 o   7.5353   1.0951   65.441   14.853   75.637   17.830   42.322   26.848   8.6686   1.0284   6.4020   1.9338 2.266582 2.190267 
1 1 1   12   16   19 o   4.2164   1.1345   12.329   13.682   20.067   17.040  -1.7130   22.953   4.6015   1.5568   3.8312   1.6507 0.7703698 2.269015 
1 1 1   12   16   20 o   22.456   0.6747  516.030   28.594  535.371   35.424  479.863   48.441   23.094   0.7670   21.818   1.1101 1.275850 1.349304 
1 1 1   12   16   21 o   24.966   0.5382  625.210   26.835  672.207   38.585  581.178   37.348   25.875   0.7456   24.056   0.7763 1.819702 1.076337 
1 1 1   12   16   22 o   11.755   0.6376  139.744   14.774  135.178   22.712  143.094   19.453   11.581   0.9806   11.929   0.8153 -0.3487625 1.275256 
1 1 1   12   16   23 o   19.794   0.5453  394.114   21.563  379.300   30.839  408.285   30.162   19.427   0.7937   20.161   0.7480 -0.7342491 1.090661 
1 1 1   12   16   24 o   28.514   0.5541  817.661   31.580  798.968   45.035  835.746   44.297   28.191   0.7988   28.838   0.7680 -0.6473503 1.108101 
1 1 1   12   16   25 o   40.192   0.6157  1628.01   49.484  1598.28   70.120  1657.50   69.844   39.823   0.8804   40.561   0.8610 -0.7378769 1.231409 
1 1 1   12   16   26 o   11.968   0.6407  144.898   15.256  127.974   21.547  161.912   21.604   11.259   0.9569   12.676   0.8521 -1.417690 1.281318 
1 1 1   12   16   27 o   11.975   0.6399  145.092   15.276  133.163   21.756  156.692   21.454   11.483   0.9473   12.467   0.8604 -0.9838905 1.279700 
1 1 1   12   16   28 o   17.373   0.5633  304.507   19.534  286.674   27.854  321.767   27.403   16.867   0.8257   17.879   0.7664 -1.012039 1.126545 
1 1 1   12   16   29 o   22.217   0.5527  498.049   24.510  473.191   35.136  521.612   34.208   21.670   0.8107   22.764   0.7514 -1.094006 1.105370 
1 1 1   12   16   30 f   9.8829   0.7955  102.535   15.191   78.418   22.586  122.456   20.528   8.7616   1.2889   11.004   0.9327 -2.242541 1.591009 
1 1 1   12   16   31 o   9.1429   0.9497   83.732   17.130   74.591   22.113   97.451   27.089   8.5404   1.2946   9.7453   1.3899 -1.204910 1.899385 
1 1 1   12   16   32 o   12.067   0.7937  147.642   18.511  145.364   23.280  151.559   30.524   11.970   0.9724   12.165   1.2546 -0.1945591 1.587378 
1 1 1   12   16   33 o   8.5789   0.9918   71.231   16.022   57.511   19.560   99.204   27.929   7.3597   1.3796   9.7981   1.4252 -2.438431 1.983542 
1 1 1   12   16   34 o   6.8421   1.0970   59.073   15.785   80.937   19.277   14.576   27.501   8.9018   1.0828   4.7823   1.9081 4.119449 2.193942 
1 1 1   12   16   35 o   18.664   0.7922  353.123   29.573  353.123   29.573   0.0000   0.0000   18.664   0.7922  ?   ?       ?      ? 
1 1 1   12   16   36 o   10.306   0.8496  108.124   17.512  108.124   17.512   0.0000   0.0000   10.306   0.8496  ?   ?       ?      ? 
1 1 1   12   16   37 o   7.2565   1.0339   54.248   15.005   54.248   15.005   0.0000   0.0000   7.2565   1.0339  ?   ?       ?      ? 
1 1 1   12   16   38 o   7.3339   1.0394   55.655   15.246   55.655   15.246   0.0000   0.0000   7.3339   1.0394  ?   ?       ?      ? 
1 1 1   12   16   39 o   10.893   0.9726  122.712   21.189  122.712   21.189   0.0000   0.0000   10.893   0.9726  ?   ?       ?      ? 
1 1 1   12   16   40 o   11.309   0.8553  138.813   17.844  144.698   21.776  126.787   31.128   11.820   0.9212   10.798   1.4414 1.021928 1.710598 
1 1 1   12   16   41 o   2.9009   1.3075  -5.1416   16.019  -5.1416   16.019   0.0000   0.0000   2.9009   1.3075  ?   ?       ?      ? 
1 1 1   12   16   42 o   5.6749   1.2709   36.419   14.066   36.419   14.066   0.0000   0.0000   5.6749   1.2709  ?   ?       ?      ? 
1 1 1   12   16   43 o   2.2255   1.0478 -10.8566   12.022 -10.8566   12.022   0.0000   0.0000   2.2255   1.0478  ?   ?       ?      ? 
1 1 1   12   16   44 o   7.5097   1.1158   78.731   15.956   97.097   19.524   41.796   27.687   9.4573   1.0322   5.5621   1.9786 3.895204 2.231648 
1 1 1   12   17    0 o   41.245   0.5923  1704.41   48.822  1785.03   69.184  1624.44   68.906   42.218   0.8194   40.271   0.8555 1.946590 1.184595 
1 1 1   12   17    1 o   58.526   0.7420  3433.71   86.848  3453.64  123.098  3413.96  122.547   58.695   1.0486   58.357   1.0500 0.3383522 1.483934 
1 1 1   12   17    2 o   18.566   0.6045  337.727   20.947  366.118   37.702  325.050   25.194   19.113   0.9863   18.019   0.6991 1.093842 1.208935 
1 1 1   12   17    3 o   9.9677   0.8011   99.506   15.971   0.0000   0.0000   99.506   15.971  ?   ?    9.9677   0.8011      ?      ? 
1 1 1   12   17    4 o   66.056   1.1548  4377.58  152.559   0.0000   0.0000  4377.58  152.559  ?   ?    66.056   1.1548      ?      ? 
1 1 1   12   17    5 o   34.191   0.7860  1170.85   53.748   0.0000   0.0000  1170.85   53.748  ?   ?    34.191   0.7860      ?      ? 
1 1 1   12   17    6 o   41.513   0.8566  1726.54   71.121   0.0000   0.0000  1726.54   71.121  ?   ?    41.513   0.8566      ?      ? 
1 1 1   12   17    7 o   21.611   0.9842  468.185   42.536   0.0000   0.0000  468.185   42.536  ?   ?    21.611   0.9842      ?      ? 
1 1 1   12   17    8 f   16.087   1.0073  259.492   32.408   0.0000   0.0000  259.492   32.408  ?   ?    16.087   1.0073      ?      ? 
1 1 1   12   17    9 o   29.180   0.7542  852.968   43.974  901.461   63.656  808.705   60.817   29.972   1.0619   28.388   1.0712 1.584711 1.508342 
1 1 1   12   17   10 o   29.489   1.0593  873.070   62.474   0.0000   0.0000  873.070   62.474  ?   ?    29.489   1.0593      ?      ? 
1 1 1   12   17   11 o   30.014   0.7630  902.901   45.802   0.0000   0.0000  902.901   45.802  ?   ?    30.014   0.7630      ?      ? 
1 1 1   12   17   12 o   51.828   0.9829  2696.73  101.883   0.0000   0.0000  2696.73  101.883  ?   ?    51.828   0.9829      ?      ? 
1 1 1   12   17   13 o   17.138   0.7538  294.434   25.839   0.0000   0.0000  294.434   25.839  ?   ?    17.138   0.7538      ?      ? 
1 1 1   12   17   14 o   41.600   0.7621  1742.62   59.524  1733.70  103.768  1747.00   72.668   41.480   1.2508   41.720   0.8709 -0.2399025 1.524127 
1 1 1   12   17   15 o   12.095   0.7334  153.091   16.630  128.461   27.656  167.041   20.813   11.288   1.2250   12.902   0.8066 -1.613553 1.466704 
1 1 1   12   17   16 o   27.882   0.7702  783.862   42.882  737.309   60.878  829.704   60.412   27.053   1.1252   28.711   1.0521 -1.658398 1.540415 
1 1 1   12   17   17 o   38.630   0.7294  1487.30   53.455  1455.63   65.573  1550.04   92.294   38.063   0.8614   39.197   1.1773 -1.134567 1.458780 
1 1 1   12   17   18 o   47.192   0.7962  2202.45   71.579  2108.53   87.815  2388.38  123.561   45.777   0.9592   48.607   1.2710 -2.830116 1.592317 
1 1 1   12   17   19 o   9.0391   0.9949   89.924   15.458   98.378   18.580   70.914   27.863   9.8898   0.9394   8.1883   1.7542 1.701494 1.989892 
1 1 1   12   17   20 o   4.8660   1.1883   19.627   13.816   12.829   17.286   31.648   22.987   4.1140   1.5471   5.6180   1.8042 -1.504024 2.376658 
1 1 1   12   17   21 o   15.315   0.5699  235.157   17.425  246.592   25.591  225.274   23.792   15.660   0.8171   14.970   0.7947 0.6899290 1.139804 
1 1 1   12   17   22 o   18.015   0.5440  324.737   19.561  351.777   28.718  301.336   26.716   18.712   0.7674   17.319   0.7713 1.393881 1.088012 
1 1 1   12   17   23 o   16.125   0.5690  261.458   18.327  261.338   26.574  261.567   25.309   16.119   0.8243   16.131   0.7845 -0.1144791E-01 1.137929 
1 1 1   12   17   24 o   8.1816   0.8229   68.350   13.346   63.073   19.735   72.797   18.118   7.8798   1.2522   8.4835   1.0679 -0.6036930 1.645728 
1 1 1   12   17   25 o   10.589   0.6859  114.150   14.389   98.117   20.611  129.394   20.098   9.8492   1.0463   11.329   0.8870 -1.479491 1.371746 
1 1 1   12   17   26 o   4.4739   1.0420   18.709   11.406   28.304   15.876   8.4749   16.396   5.1886   1.4654   3.7592   1.4817 1.429427 2.083967 
1 1 1   12   17   27 o   10.453   0.6983  110.486   14.530   96.898   20.251  124.903   20.859   9.7848   1.0348   11.121   0.9378 -1.336223 1.396568 
1 1 1   12   17   28 o   14.620   0.5884  215.492   17.201  211.186   24.335  219.792   24.317   14.473   0.8407   14.767   0.8233 -0.2944040 1.176734 
1 1 1   12   17   29 o   3.0621   0.9609  -5.3481   11.740  -7.4008   17.203  -3.5584   16.062   3.0395   1.3637   3.0848   1.3541 -0.4526854E-01 1.921845 
1 1 1   12   17   30 o   14.596   0.6086  216.415   17.657  193.489   25.369  237.954   24.589   13.833   0.9170   15.360   0.8004 -1.527607 1.217208 
1 1 1   12   17   31 o   18.412   0.8231  342.469   30.309  342.469   30.309   0.0000   0.0000   18.412   0.8231  ?   ?       ?      ? 
1 1 1   12   17   32 o   18.606   0.8112  349.836   30.184  349.836   30.184   0.0000   0.0000   18.606   0.8112  ?   ?       ?      ? 
1 1 1   12   17   33 o   6.8065   1.8340   50.788   25.529   50.788   25.529   0.0000   0.0000   6.8065   1.8340  ?   ?       ?      ? 
1 1 1   12   17   34 f   6.4720   1.4793   45.377   18.730   45.377   18.730   0.0000   0.0000   6.4720   1.4793  ?   ?       ?      ? 
1 1 1   12   17   35 o   13.410   0.8789  183.177   23.571  183.177   23.571   0.0000   0.0000   13.410   0.8789  ?   ?       ?      ? 
1 1 1   12   17   36 o   15.383   0.6852  239.613   21.081  239.613   21.081   0.0000   0.0000   15.383   0.6852  ?   ?       ?      ? 
1 1 1   12   17   37 o   4.2810   1.1326   15.958   12.017   15.883   14.021   16.167   23.320   4.0333   1.4104   4.5287   1.7726 -0.4954400 2.265221 
1 1 1   12   17   38 o   3.6274   1.0804   3.4673   11.619   1.0777   13.325   11.046   23.730   2.9762   1.2694   4.2787   1.7487 -1.302483 2.160873 
1 1 1   12   17   39 o   10.935   0.8432  129.004   17.312  135.146   21.478  117.615   29.249   11.426   0.9399   10.445   1.4001 0.9810419 1.686348 
1 1 1   12   17   40 o   14.816   0.7078  222.497   20.012  205.931   24.486  255.825   34.730   14.097   0.8685   15.535   1.1178 -1.437694 1.415555 
1 1 1   12   17   41 o   7.5813   1.0943   66.656   15.515   67.527   19.169   65.000   26.419   7.8898   1.2148   7.2727   1.8205 0.6171374 2.188624 
1 1 1   12   17   42 o   7.1478   1.3185   58.036   18.154   58.036   18.154   0.0000   0.0000   7.1478   1.3185  ?   ?       ?      ? 
1 1 1   12   17   43 o   7.7409   1.2189   66.717   18.870   66.717   18.870   0.0000   0.0000   7.7409   1.2189  ?   ?       ?      ? 
1 1 1   12   17   44 o   5.4820   1.5454   37.849   17.673   37.849   17.673   0.0000   0.0000   5.4820   1.5454  ?   ?       ?      ? 
1 1 1   12   18    0 o   36.797   0.6851  1342.76   47.482  1400.30   83.250  1315.01   57.806   37.361   1.1141   36.234   0.7977 1.127731 1.370245 
1 1 1   12   18    1 o   15.162   0.6110  228.857   17.157  234.183   30.917  226.488   20.625   15.283   1.0115   15.040   0.6856 0.2425232 1.221960 
1 1 1   12   18    2 o   48.426   0.7910  2309.49   72.306  2481.85  127.051  2226.92   87.935   49.714   1.2778   47.137   0.9327 2.576385 1.582040 
1 1 1   12   18    3 o   19.869   0.6049  387.797   22.410  416.785   40.341  374.859   26.951   20.390   0.9893   19.349   0.6964 1.040380 1.209826 
1 1 1   12   18    4 o   32.808   0.5453  1077.52   35.751  1137.18   51.156  1020.55   49.985   33.696   0.7591   31.920   0.7830 1.776180 1.090515 
1 1 1   12   18    5 o   40.807   0.6029  1668.35   49.204  1685.34   70.152  1651.91   69.030   41.011   0.8553   40.603   0.8501 0.4083290 1.205868 
1 1 1   12   18    6 o   23.073   0.5106  532.464   23.478  597.892   33.908  472.209   32.540   24.434   0.6939   21.712   0.7494 2.722097 1.021283 
1 1 1   12   18    7 o   41.356   0.7520  1747.15   58.710  1813.69   72.750  1622.89   99.420   42.534   0.8552   40.179   1.2372 2.354725 1.504022 
1 1 1   12   18    8 o   28.854   0.7461  834.523   43.016  872.583   62.507  800.283   59.288   29.477   1.0603   28.230   1.0501 1.246452 1.492249 
1 1 1   12   18    9 o   6.2292   1.1363   41.881   14.522   28.829   22.407   51.332   19.069   5.4439   1.7838   7.0145   1.4082 -1.570662 2.272672 
1 1 1   12   18   10 o   29.433   1.0480  870.231   61.691   0.0000   0.0000  870.231   61.691  ?   ?    29.433   1.0480      ?      ? 
1 1 1   12   18   11 o   40.792   0.8563  1669.39   69.865   0.0000   0.0000  1669.39   69.865  ?   ?    40.792   0.8563      ?      ? 
1 1 1   12   18   12 o   29.188   0.7534  854.260   43.982   0.0000   0.0000  854.260   43.982  ?   ?    29.188   0.7534      ?      ? 
1 1 1   12   18   13 f   29.953   0.7669  900.010   45.945   0.0000   0.0000  900.010   45.945  ?   ?    29.953   0.7669      ?      ? 
1 1 1   12   18   14 o   17.323   0.7494  301.066   25.965   0.0000   0.0000  301.066   25.965  ?   ?    17.323   0.7494      ?      ? 
1 1 1   12   18   15 o   16.541   0.7587  274.588   25.100   0.0000   0.0000  274.588   25.100  ?   ?    16.541   0.7587      ?      ? 
1 1 1   12   18   16 o   34.330   1.1484  1188.92   78.853   0.0000   0.0000  1188.92   78.853  ?   ?    34.330   1.1484      ?      ? 
1 1 1   12   18   17 o   19.410   0.6521  373.781   23.965  363.527   29.291  394.543   41.678   19.029   0.7696   19.791   1.0530 -0.7614803 1.304261 
1 1 1   12   18   18 o   19.098   0.6594  368.646   23.786  372.319   29.265  361.497   40.831   19.258   0.7598   18.939   1.0780 0.3192673 1.318851 
1 1 1   12   18   19 f   14.861   0.6928  223.643   19.304  225.868   23.581  219.122   33.610   14.993   0.7864   14.729   1.1409 0.2641535 1.385691 
1 1 1   12   18   20 o   8.3514   1.0690   86.840   15.752  114.828   19.671   36.810   26.300   10.678   0.9211   6.0251   1.9293 4.652600 2.137905 
1 1 1   12   18   21 o   22.196   0.5358  495.014   23.753  491.419   34.453  498.270   32.791   22.116   0.7789   22.275   0.7360 -0.1592045 1.071665 
1 1 1   12   18   22 o   4.0387   0.9574   14.222   10.338  -2.7503   16.500   25.192   13.266   3.1782   1.3844   4.8992   1.3229 -1.720993 1.914787 
1 1 1   12   18   23 o   24.107   0.5409  586.062   26.006  557.448   37.594  612.319   36.013   23.535   0.7987   24.679   0.7296 -1.144192 1.081790 
1 1 1   12   18   24 o   18.564   0.5563  347.674   20.597  333.205   29.858  360.811   28.450   18.190   0.8207   18.939   0.7511 -0.7493324 1.112540 
1 1 1   12   18   25 o   10.371   0.7425  108.158   15.186   85.155   20.617  135.439   22.452   9.1645   1.1248   11.578   0.9696 -2.413710 1.485042 
1 1 1   12   18   26 f   12.665   0.7839  164.992   18.277  168.939   22.074  156.387   32.591   12.945   0.8526   12.385   1.3157 0.5594997 1.567829 
1 1 1   12   18   27 o   39.728   0.7360  1569.87   55.655  1509.11   68.276  1690.19   96.081   38.672   0.8828   40.783   1.1779 -2.111351 1.472010 
1 1 1   12   18   28 o   12.406   0.8358  170.128   18.496  194.070   22.705  122.899   31.889   13.872   0.8184   10.940   1.4575 2.932427 1.671539 
1 1 1   12   18   29 o   8.9279   1.1377   81.080   20.315   81.080   20.315   0.0000   0.0000   8.9279   1.1377  ?   ?       ?      ? 
1 1 1   12   18   30 o   13.605   0.9164  187.413   24.935  187.413   24.935   0.0000   0.0000   13.605   0.9164  ?   ?       ?      ? 
1 1 1   12   18   31 o   3.9117   1.5850   7.5336   19.293   7.5336   19.293   0.0000   0.0000   3.9117   1.5850  ?   ?       ?      ? 
1 1 1   12   18   32 o   5.7783   1.6048   35.972   19.208   35.972   19.208   0.0000   0.0000   5.7783   1.6048  ?   ?       ?      ? 
1 1 1   12   18   33 o   14.212   0.7643  215.377   20.047  232.751   24.698  181.828   34.321   15.157   0.8147   13.267   1.2934 1.889997 1.528649 
1 1 1   12   18   34 o   15.691   0.7266  252.317   21.306  252.316   25.910  252.317   37.444   15.759   0.8220   15.622   1.1984 0.1372042 1.453254 
1 1 1   12   18   35 o   23.326   0.6807  556.331   29.745  554.712   36.224  559.683   52.118   23.370   0.7750   23.281   1.1193 0.8921432E-01 1.361419 
1 1 1   12   18   36 o   8.8456   0.9744   86.239   14.332   88.874   16.673   78.784   28.045   9.3142   0.8951   8.3771   1.7312 0.9371243 1.948855 
1 1 1   12   18   37 o   8.1284   0.9057   62.114   13.195   53.732   15.180   88.014   26.684   7.1977   1.0545   9.0591   1.4728 -1.861369 1.811380 
1 1 1   12   18   38 o   5.4056   1.0850   35.727   12.248   41.653   14.062   17.105   24.927   6.2040   1.1764   4.6072   1.8234 1.596752 2.169963 
1 1 1   12   18   39 o   3.7312   1.0862   4.4073   12.968  -3.5671   16.333   18.009   21.331   3.0189   1.3435   4.4435   1.7073 -1.424512 2.172467 
1 1 1   12   18   40 f   10.738   0.9646  139.436   17.507  161.338   21.555   96.987   30.009   12.443   0.8662   9.0341   1.7238 3.408644 1.929145 
1 1 1   12   18   41 o   9.6634   0.9475  107.446   16.581  115.419   20.718   93.242   27.653   10.434   0.9928   8.8931   1.6142 1.540477 1.895089 
1 1 1   12   18   42 o   3.1926   1.3696   3.2537   15.674   3.2537   15.674   0.0000   0.0000   3.1926   1.3696  ?   ?       ?      ? 
1 1 1   12   18   43 o   4.2637   1.5129   21.072   16.178   21.072   16.178   0.0000   0.0000   4.2637   1.5129  ?   ?       ?      ? 
1 1 1   12   19    0 o   14.408   0.4858  208.236   13.972  200.639   20.142  215.281   19.397   14.154   0.7116   14.663   0.6614 -0.5089245 0.9715105 
1 1 1   12   19    1 o   29.155   0.5170  851.094   30.135  881.479   43.081  821.983   42.168   29.665   0.7261   28.645   0.7360 1.019278 1.033941 
1 1 1   12   19    2 o   29.497   0.5217  870.678   30.754  919.701   44.257  824.901   42.767   30.299   0.7303   28.694   0.7452 1.605103 1.043431 
1 1 1   12   19    3 o   15.740   0.5013  247.224   15.750  267.460   23.107  229.664   21.524   16.340   0.7071   15.141   0.7108 1.198628 1.002585 
1 1 1   12   19    4 o   39.335   0.5867  1550.71   46.127  1627.84   65.859  1476.43   64.626   40.296   0.8172   38.373   0.8421 1.922752 1.173399 
1 1 1   12   19    5 o   47.682   0.6562  2280.85   62.549  2384.65   89.103  2179.99   87.827   48.754   0.9138   46.610   0.9421 2.143795 1.312499 
1 1 1   12   19    6 o   21.977   0.5042  482.895   22.102  534.893   32.021  435.579   30.545   23.106   0.6929   20.848   0.7326 2.257412 1.008344 
1 1 1   12   19    7 o   50.279   0.8396  2581.50   79.645  2666.14   98.494  2421.61  135.377   51.538   0.9555   49.019   1.3809 2.519478 1.679239 
1 1 1   12   19    8 o   21.345   0.6108  457.741   25.144  459.603   31.655  454.557   41.390   21.413   0.7391   21.277   0.9726 0.1360779 1.221619 
1 1 1   12   19    9 o   56.398   0.8982  3220.67   95.947  3256.62  118.440  3152.04  163.648   56.926   1.0403   55.870   1.4646 1.056477 1.796425 
1 1 1   12   19   10 o   30.724   0.7582  946.680   46.590   0.0000   0.0000  946.680   46.590  ?   ?    30.724   0.7582      ?      ? 
1 1 1   12   19   11 o   21.869   0.7134  479.572   31.202   0.0000   0.0000  479.572   31.202  ?   ?    21.869   0.7134      ?      ? 
1 1 1   12   19   12 o   6.7522   1.0781   45.899   14.559   0.0000   0.0000   45.899   14.559  ?   ?    6.7522   1.0781      ?      ? 
1 1 1   12   19   13 o   22.129   0.7337  491.328   32.474   0.0000   0.0000  491.328   32.474  ?   ?    22.129   0.7337      ?      ? 
1 1 1   12   19   14 o   36.348   0.8174  1327.00   59.421   0.0000   0.0000  1327.00   59.421  ?   ?    36.348   0.8174      ?      ? 
1 1 1   12   19   15 o   42.855   0.8839  1846.20   75.763   0.0000   0.0000  1846.20   75.763  ?   ?    42.855   0.8839      ?      ? 
1 1 1   12   19   16 o   35.821   0.8150  1288.75   58.390   0.0000   0.0000  1288.75   58.390  ?   ?    35.821   0.8150      ?      ? 
1 1 1   12   19   17 o   17.408   0.7763  306.502   26.812  259.212   37.514  355.887   38.335   16.021   1.1708   18.794   1.0199 -2.773552 1.552689 
1 1 1   12   19   18 o   15.083   0.7986  229.573   23.922  194.786   33.061  267.799   34.657   13.876   1.1913   16.290   1.0638 -2.413073 1.597122 
1 1 1   12   19   19 o   30.094   0.7864  915.557   47.286  870.339   66.914  960.660   66.830   29.344   1.1402   30.845   1.0833 -1.501015 1.572773 
1 1 1   12   19   20 o   32.152   0.8072  1045.15   51.862  1015.15   74.198  1073.81   72.519   31.692   1.1706   32.612   1.1118 -0.9196281 1.614465 
1 1 1   12   19   21 o   20.627   0.7117  449.575   26.581  380.005   47.209  481.869   32.164   19.358   1.2194   21.896   0.7345 -2.537519 1.423479 
1 1 1   12   19   22 o   16.184   0.6988  258.311   20.818  280.402   38.415  249.126   24.770   16.633   1.1548   15.734   0.7871 0.8987799 1.397534 
1 1 1   12   19   23 o   11.753   0.6494  139.449   15.221  138.163   22.317  140.567   20.813   11.698   0.9539   11.807   0.8814 -0.1096096 1.298733 
1 1 1   12   19   24 o   14.465   0.7061  205.011   19.853  185.901   24.835  238.835   33.042   13.572   0.9149   15.357   1.0758 -1.784641 1.412237 
1 1 1   12   19   25 o   28.529   0.6581  803.945   35.940  762.996   44.272  883.085   61.547   27.522   0.8043   29.536   1.0419 -2.014095 1.316225 
1 1 1   12   19   26 o   10.745   0.8706  124.474   17.045  137.610   20.960   98.826   29.288   11.676   0.8976   9.8144   1.4921 1.861572 1.741246 
1 1 1   12   19   27 o   21.355   0.6505  453.314   26.513  436.306   32.634  486.333   45.470   20.807   0.7842   21.904   1.0380 -1.096800 1.300910 
1 1 1   12   19   28 o   25.570   0.6653  656.730   32.254  646.644   39.601  676.604   55.591   25.326   0.7818   25.813   1.0768 -0.4868431 1.330676 
1 1 1   12   19   29 o   13.583   0.7409  185.990   20.128  185.990   20.128   0.0000   0.0000   13.583   0.7409  ?   ?       ?      ? 
1 1 1   12   19   30 o   13.001   0.9340  172.003   24.165  192.309   36.408  156.014   32.306   13.677   1.3310   12.324   1.3107 1.353018 1.868003 
1 1 1   12   19   31 o   19.089   0.7995  371.702   30.493  390.428   44.357  354.923   41.988   19.542   1.1349   18.636   1.1265 0.9067764 1.599087 
1 1 1   12   19   32 o   4.9471   1.1530   17.303   14.840  -2.1703   19.264   45.730   23.275   3.4323   1.4954   6.4620   1.7554 -3.029703 2.306001 
1 1 1   12   19   33 o   5.5633   1.1834   34.827   14.830   43.714   18.396   18.336   25.060   6.3350   1.4789   4.7915   1.8480 1.543476 2.366850 
1 1 1   12   19   34 o   5.7602   1.1067   30.190   14.209   10.384   17.964   63.291   23.223   3.9258   1.5498   7.5947   1.5804 -3.668893 2.213458 
1 1 1   12   19   35 o   10.120   0.9613  115.254   17.008  126.467   20.797   92.614   29.552   11.102   0.9366   9.1372   1.6790 1.965100 1.922558 
1 1 1   12   19   36 o   6.6033   1.0686   55.868   13.104   65.404   15.144   27.455   26.141   7.9707   0.9500   5.2360   1.9145 2.734732 2.137269 
1 1 1   12   19   37 o   4.6170   1.1369   21.768   11.951   22.627   13.831   19.237   23.743   4.5637   1.3901   4.6702   1.7994 -0.1064134 2.273839 
1 1 1   12   19   38 o   4.9289   1.1003   28.322   12.065   32.915   13.944   14.641   24.067   5.4448   1.2987   4.4131   1.7765 1.031681 2.200576 
1 1 1   12   19   39 o   4.1633   1.1161   8.4229   13.465  -5.7838   16.782   34.094   22.559   2.9460   1.3321   5.3806   1.7912 -2.434692 2.232209 
1 1 1   12   19   40 o   7.0313   1.0932   60.025   14.849   67.723   18.737   47.023   24.349   7.9077   1.1847   6.1548   1.8377 1.752911 2.186492 
1 1 1   12   19   41 o   3.8365   1.0828   8.6814   12.552  -0.3881   15.779   24.310   20.713   3.0395   1.3380   4.6335   1.7027 -1.594040 2.165540 
1 1 1   12   19   42 o   3.8497   1.3630   16.172   13.124   16.172   13.124   0.0000   0.0000   3.8497   1.3630  ?   ?       ?      ? 
1 1 1   12   19   43 o   3.7777   1.4711   14.465   16.000   14.465   16.000   0.0000   0.0000   3.7777   1.4711  ?   ?       ?      ? 
1 1 1   12   20    0 f   30.569   0.5164  936.330   31.569  945.454   45.056  927.531   44.246   30.715   0.7334   30.423   0.7272 0.2919636 1.032823 
1 1 1   12   20    1 o   18.025   0.4802  324.412   17.269  357.942   25.176  294.621   23.731   18.902   0.6659   17.148   0.6920 1.754473 0.9603565 
1 1 1   12   20    2 o   3.4485   0.9027   9.0863   8.1678   10.852   12.676   7.8327   10.681   3.6523   1.3335   3.2446   1.2169 0.4077260 1.805307 
1 1 1   12   20    3 o   23.385   0.4968  547.187   23.220  573.952   33.561  522.610   32.159   23.933   0.7011   22.837   0.7041 1.095709 0.9936588 
1 1 1   12   20    4 o   33.232   0.5463  1106.31   36.291  1154.80   52.075  1060.53   50.604   33.939   0.7672   32.524   0.7780 1.415817 1.092601 
1 1 1   12   20    5 o   26.889   0.5120  723.766   27.511  763.435   39.658  686.971   38.195   27.599   0.7185   26.179   0.7295 1.419497 1.023906 
1 1 1   12   20    6 o   26.630   0.5158  709.729   27.433  764.294   39.623  659.494   38.018   27.613   0.7175   25.648   0.7412 1.964945 1.031542 
1 1 1   12   20    7 o   33.910   0.6756  1165.10   43.681  1189.30   54.445  1121.40   73.176   34.433   0.7906   33.388   1.0958 1.044857 1.351272 
1 1 1   12   20    8 o   29.752   0.6388  881.444   36.629  861.437   45.781  917.036   61.063   29.303   0.7812   30.201   1.0109 -0.8980331 1.277580 
1 1 1   12   20    9 o   22.722   0.7130  518.163   32.344  536.326   47.494  502.455   44.169   23.090   1.0285   22.354   0.9879 0.7358856 1.426098 
1 1 1   12   20   10 o   34.105   0.7850  1167.37   53.546   0.0000   0.0000  1167.37   53.546  ?   ?    34.105   0.7850      ?      ? 
1 1 1   12   20   11 o   33.585   0.7814  1132.26   52.488   0.0000   0.0000  1132.26   52.488  ?   ?    33.585   0.7814      ?      ? 
1 1 1   12   20   12 o   19.615   0.7221  386.081   28.329   0.0000   0.0000  386.081   28.329  ?   ?    19.615   0.7221      ?      ? 
1 1 1   12   20   13 o   31.818   0.7790  1016.48   49.571   0.0000   0.0000  1016.48   49.571  ?   ?    31.818   0.7790      ?      ? 
1 1 1   12   20   14 o   27.991   0.6577  782.203   34.586  804.719   60.723  771.391   42.078   28.261   1.0743   27.721   0.7589 0.5390625 1.315373 
1 1 1   12   20   15 o   22.026   0.6503  492.549   26.512  475.903   47.118  500.261   32.071   21.726   1.0844   22.326   0.7182 -0.6004143 1.300673 
1 1 1   12   20   16 o   11.825   0.7475  141.495   16.222  139.934   29.436  142.175   19.441   11.757   1.2518   11.893   0.8174 -0.1353960 1.495029 
1 1 1   12   20   17 o   7.0746   1.0539   49.116   13.776   41.334   16.691   65.743   24.397   6.2615   1.3709   7.8878   1.6012 -1.626354 2.107851 
1 1 1   12   20   18 o   16.625   0.6538  269.342   20.681  251.118   25.215  306.799   36.150   15.808   0.7976   17.443   1.0362 -1.635261 1.307620 
1 1 1   12   20   19 o   16.145   0.6776  261.637   20.630  259.589   25.232  265.767   35.834   16.070   0.7850   16.220   1.1046 -0.1494446 1.355168 
1 1 1   12   20   20 o   16.646   0.8182  283.930   26.920  243.962   39.056  320.106   37.157   15.497   1.2601   17.795   1.0440 -2.297969 1.636418 
1 1 1   12   20   21 o   11.428   0.9510  133.093   21.688  131.880   31.653  134.167   29.777   11.372   1.3917   11.485   1.2964 -0.1129494 1.902005 
1 1 1   12   20   22 o   21.069   0.7714  448.346   32.460  476.815   47.387  423.180   44.553   21.697   1.0920   20.441   1.0898 1.256168 1.542788 
1 1 1   12   20   23 o   22.078   0.7738  494.957   34.060  478.234   49.655  509.815   46.806   21.712   1.1435   22.445   1.0427 -0.7323895 1.547504 
1 1 1   12   20   24 o   22.584   0.7755  517.536   34.943  508.890   50.958  525.210   48.008   22.394   1.1378   22.774   1.0540 -0.3797245 1.550953 
1 1 1   12   20   25 o   16.834   0.7816  287.571   26.303  277.932   37.268  297.139   37.129   16.548   1.1260   17.120   1.0844 -0.5713749 1.563259 
1 1 1   12   20   26 o   7.1371   1.1252   53.841   15.672   66.044   23.347   43.832   21.144   7.8830   1.5361   6.3912   1.6446 1.491766 2.250409 
1 1 1   12   20   27 o   4.2287   1.1649   8.7404   14.685   22.603   22.179  -2.0811   19.595   4.9670   1.7704   3.4904   1.5145 1.476571 2.329833 
1 1 1   12   20   28 o   10.441   1.1584  110.735   23.886   96.859   30.944  131.192   37.573   9.6595   1.6018   11.223   1.6739 -1.563400 2.316829 
1 1 1   12   20   29 f   24.206   0.8347  595.704   40.237  523.529   54.951  679.131   59.079   22.618   1.2148   25.794   1.1452 -3.175667 1.669484 
1 1 1   12   20   30 o   14.794   0.8206  209.004   22.139  189.740   25.896  261.318   42.674   13.669   0.9472   15.920   1.3403 -2.250999 1.641228 
1 1 1   12   20   31 o   7.8048   1.2106   73.877   17.317   85.611   20.488   44.529   32.401   9.1432   1.1204   6.4663   2.1463 2.676970 2.421161 
1 1 1   12   20   32 o   6.2378   1.2331   42.975   18.634   6.8611   28.595   69.630   24.566   4.4817   1.8831   7.9939   1.5925 -3.512235 2.466186 
1 1 1   12   20   33 o   13.298   0.7523  179.149   19.112  172.822   23.580  191.266   32.632   13.012   0.9061   13.584   1.2011 -0.5722532 1.504593 
1 1 1   12   20   34 o   5.1425   1.2141   26.948   14.119   24.224   17.450   32.113   24.028   4.8007   1.5742   5.4843   1.8487 -0.6835952 2.428146 
1 1 1   12   20   35 o   18.546   0.6934  376.344   21.312  396.766   24.555  313.985   42.908   19.797   0.6202   17.296   1.2404 2.500803 1.386815 
1 1 1   12   20   36 o   9.0785   0.9654   94.206   14.338  100.004   16.730   78.174   27.822   9.8735   0.8472   8.2836   1.7349 1.589868 1.930741 
1 1 1   12   20   37 o   8.2251   0.8621   63.609   12.867   53.639   14.893   92.952   25.549   7.1656   1.0392   9.2846   1.3759 -2.118968 1.724252 
1 1 1   12   20   38 o   6.5887   1.0497   44.009   12.055   37.730   13.835   63.801   24.564   5.8318   1.2252   7.3456   1.7049 -1.513796 2.099447 
1 1 1   12   20   39 o   4.1936   1.1022   17.341   11.281   17.419   13.012   17.105   22.635   4.0221   1.3604   4.3652   1.7345 -0.3431449 2.204312 
1 1 1   12   20   40 o   5.4718   1.1908   34.918   13.704   30.894   16.786   42.961   23.730   5.1023   1.5264   5.8414   1.8280 -0.7391214 2.381512 
1 1 1   12   20   41 o   7.8562   1.0703   76.381   15.373   83.237   19.023   63.472   26.100   8.7353   1.0889   6.9771   1.8430 1.758198 2.140584 
1 1 1   12   20   42 o   3.0388   1.3299   1.5304   15.390   1.5304   15.390   0.0000   0.0000   3.0388   1.3299  ?   ?       ?      ? 
1 1 1   12   21    0 o   13.339   0.5997  173.906   14.804  190.735   27.138  166.777   17.664   13.779   0.9848   12.900   0.6847 0.8789721 1.199407 
1 1 1   12   21    1 o   29.402   0.5106  866.119   30.017  888.400   43.122  845.173   41.809   29.768   0.7243   29.035   0.7200 0.7327995 1.021260 
1 1 1   12   21    2 o   25.322   0.4976  641.456   25.168  686.727   36.479  600.331   34.768   26.174   0.6969   24.471   0.7104 1.702906 0.9951381 
1 1 1   12   21    3 f   32.295   0.5335  1044.79   34.422  1116.32   49.533  977.983   47.871   33.364   0.7423   31.225   0.7665 2.138531 1.067057 
1 1 1   12   21    4 o   26.618   0.5086  709.227   27.047  756.634   39.113  665.785   37.441   27.470   0.7119   25.766   0.7266 1.703306 1.017208 
1 1 1   12   21    5 o   19.069   0.4925  364.780   18.739  361.777   27.394  367.421   25.690   18.993   0.7212   19.144   0.6710 -0.1512794 0.9850215 
1 1 1   12   21    6 o   26.814   0.6438  754.534   32.401  833.697   40.777  618.956   53.364   28.832   0.7071   24.796   1.0761 4.036041 1.287610 
1 1 1   12   21    7 o   44.840   0.7831  2065.56   66.333  2157.02   82.418  1897.35  111.767   46.335   0.8894   43.344   1.2893 2.990250 1.566288 
1 1 1   12   21    8 o   18.550   0.5988  344.600   21.589  341.275   27.402  350.043   35.057   18.442   0.7429   18.658   0.9394 -0.2163429 1.197696 
1 1 1   12   21    9 o   11.351   0.8135  130.533   18.260  125.779   27.703  134.186   24.282   11.159   1.2413   11.542   1.0519 -0.3830748 1.627003 
1 1 1   12   21   10 o   17.923   0.6923  322.278   24.818   0.0000   0.0000  322.278   24.818  ?   ?    17.923   0.6923      ?      ? 
1 1 1   12   21   11 o   23.920   0.7080  574.070   33.869   0.0000   0.0000  574.070   33.869  ?   ?    23.920   0.7080      ?      ? 
1 1 1   12   21   12 o   2.3098   1.0750 -11.0401   12.058   0.0000   0.0000 -11.0401   12.058  ?   ?    2.3098   1.0750      ?      ? 
1 1 1   12   21   13 o   13.391   0.7382  187.067   18.047  164.477   31.988  197.613   21.857   12.754   1.2541   14.027   0.7791 -1.273438 1.476359 
1 1 1   12   21   14 o   12.096   0.7507  150.936   16.835  138.448   29.392  157.034   20.538   11.694   1.2567   12.498   0.8216 -0.8040314 1.501441 
1 1 1   12   21   15 o   5.7251   1.1176   35.871   13.156   25.216   22.721   41.245   16.137   5.1895   1.7965   6.2607   1.3298 -1.071200 2.235120 
1 1 1   12   21   16 o   5.8843   1.2463   35.310   16.145   45.880   23.176   25.345   22.503   6.5770   1.7364   5.1916   1.7884 1.385370 2.492647 
1 1 1   12   21   17 o   6.3179   1.0977   43.651   13.255   47.311   16.065   35.844   23.461   6.7347   1.2383   5.9011   1.8129 0.8335719 2.195453 
1 1 1   12   21   18 o   18.473   0.6413  339.367   22.637  328.966   27.938  359.249   38.626   18.086   0.7724   18.860   1.0240 -0.7739887 1.282624 
1 1 1   12   21   19 o   12.069   0.7850  154.760   17.372  168.441   21.329  127.805   29.939   12.934   0.8245   11.204   1.3361 1.729692 1.570003 
1 1 1   12   21   20 o   16.871   0.6873  289.919   22.026  295.595   27.337  279.418   37.186   17.136   0.7977   16.607   1.1196 0.5287628 1.374681 
1 1 1   12   21   21 o   28.701   0.6858  846.311   37.041  876.322   45.738  789.115   63.142   29.506   0.7751   27.897   1.1317 1.609381 1.371674 
1 1 1   12   21   22 o   32.098   0.5702  1038.42   36.581  1007.36   52.085  1068.65   51.389   31.620   0.8236   32.577   0.7887 -0.9578304 1.140365 
1 1 1   12   21   23 o   4.6491   1.0188   17.131   12.526  -5.0247   17.610   39.823   17.821   3.1825   1.4066   6.1156   1.4743 -2.933094 2.037667 
1 1 1   12   21   24 o   6.7701   1.0618   48.006   14.090   35.235   18.969   63.726   21.045   5.7598   1.5930   7.7803   1.4041 -2.020531 2.123523 
1 1 1   12   21   25 o   21.682   0.7327  469.613   28.432  460.991   33.313  492.738   54.559   21.386   0.7788   21.978   1.2412 -0.5916882 1.465332 
1 1 1   12   21   26 o   29.773   0.6441  840.410   32.758  793.173   37.130  1006.27   69.576   28.081   0.6611   31.464   1.1056 -3.383333 1.288232 
1 1 1   12   21   27 o   10.337   1.1914  103.920   23.113   84.161   28.064  145.578   40.749   8.8695   1.6426   11.804   1.7261 -2.934273 2.382726 
1 1 1   12   21   28 o   6.4118   1.5052   42.619   22.097   42.652   27.930   42.564   36.131   6.3286   1.9837   6.4950   2.2645 -0.1664023 3.010453 
1 1 1   12   21   29 o   18.512   0.8938  355.436   32.647  376.992   43.664  328.106   49.164   19.202   1.1370   17.822   1.3794 1.380314 1.787541 
1 1 1   12   21   30 o   15.191   0.9616  238.563   29.123  234.066   39.509  243.913   43.097   15.052   1.3124   15.329   1.4057 -0.2771778 1.923136 
1 1 1   12   21   31 o   6.7009   1.4678   50.743   22.624   64.655   29.520   30.944   35.218   7.5812   1.9392   5.8205   2.2038 1.760623 2.935510 
1 1 1   12   21   32 o   15.126   0.9420  235.557   28.226  214.814   36.936  264.678   43.763   14.359   1.2861   15.893   1.3768 -1.533209 1.884089 
1 1 1   12   21   33 o   5.5092   1.3538   31.600   18.104   30.194   23.901   33.493   27.731   5.3666   1.8434   5.6519   1.9831 -0.2852721 2.707561 
1 1 1   12   21   34 o   14.672   0.8305  224.730   24.367  219.493   34.136  230.171   34.793   14.497   1.1774   14.848   1.1716 -0.3515081 1.660995 
1 1 1   12   21   35 o   17.349   0.7939  314.365   27.543  308.480   38.581  320.482   39.332   17.183   1.1226   17.514   1.1229 -0.3309155 1.587795 
1 1 1   12   21   36 o   8.9263   1.0689   88.578   18.494   96.170   25.501   80.153   26.863   9.4647   1.3472   8.3879   1.6600 1.076846 2.137887 
1 1 1   12   21   37 o   6.3240   1.0879   44.826   12.520   43.457   14.652   48.532   24.103   6.2852   1.2095   6.3628   1.8086 -0.7761860E-01 2.175741 
1 1 1   12   21   38 o   4.7129   1.1014   25.677   11.679   28.153   13.614   18.776   22.726   4.9670   1.3397   4.4587   1.7485 0.5082326 2.202748 
1 1 1   12   21   39 o   3.3076   1.0100   2.0343   10.923  -0.2720   12.772   8.3150   21.077   2.7828   1.2149   3.8323   1.6138 -1.049443 2.019962 
1 1 1   12   21   40 f   7.1868   1.0763   57.391   14.623   42.615   18.103   85.129   24.803   5.9259   1.5201   8.4476   1.5241 -2.521681 2.152586 
1 1 1   12   21   41 o   4.7829   1.1776   27.083   13.307   22.670   16.466   35.390   22.592   4.3685   1.5284   5.1973   1.7918 -0.8287520 2.355128 
1 1 1   12   22    0 o   32.671   0.6609  1084.20   40.150  1041.69   70.660  1104.47   48.793   32.161   1.0985   33.181   0.7353 -1.019539 1.321871 
1 1 1   12   22    1 o   15.607   0.5929  240.513   17.249  255.779   30.979  233.655   20.765   15.948   0.9712   15.265   0.6802 0.6836357 1.185705 
1 1 1   12   22    2 o   27.911   0.6381  786.322   32.886  773.694   58.983  792.019   39.615   27.721   1.0639   28.101   0.7049 -0.3799076 1.276189 
1 1 1   12   22    3 o   24.093   0.4963  583.215   23.866  561.864   34.450  602.918   33.093   23.665   0.7279   24.520   0.6748 -0.8549385 0.9925557 
1 1 1   12   22    4 o   37.407   0.5696  1403.68   42.585  1480.88   61.163  1331.04   59.326   38.406   0.7963   36.407   0.8148 1.998253 1.139247 
1 1 1   12   22    5 o   26.589   0.5079  708.349   26.990  734.720   39.116  684.383   37.290   27.060   0.7228   26.118   0.7139 0.9423428 1.015888 
1 1 1   12   22    6 o   40.778   0.7309  1694.17   56.756  1741.50   70.799  1609.04   94.944   41.631   0.8503   39.925   1.1890 1.706097 1.461793 
1 1 1   12   22    7 o   20.054   0.5967  408.001   23.107  419.973   29.349  388.478   37.479   20.458   0.7173   19.650   0.9537 0.8080997 1.193322 
1 1 1   12   22    8 o   33.126   0.6669  1102.87   42.272  1100.62   52.603  1106.97   71.027   33.107   0.7944   33.145   1.0715 -0.3882217E-01 1.333847 
1 1 1   12   22    9 o   15.400   0.7505  239.556   23.042  228.623   33.450  249.429   31.786   15.059   1.1106   15.741   1.0097 -0.6812983 1.500986 
1 1 1   12   22   10 o   15.471   0.6979  240.137   21.594   0.0000   0.0000  240.137   21.594  ?   ?    15.471   0.6979      ?      ? 
1 1 1   12   22   11 o   29.393   0.7402  867.452   43.513   0.0000   0.0000  867.452   43.513  ?   ?    29.393   0.7402      ?      ? 
1 1 1   12   22   12 o   43.900   1.2737  1952.43  111.832   0.0000   0.0000  1952.43  111.832  ?   ?    43.900   1.2737      ?      ? 
1 1 1   12   22   13 o   38.092   0.8457  1468.41   64.428  1484.19   91.582  1452.95   90.655   38.295   1.1957   37.890   1.1963 0.4054337 1.691432 
1 1 1   12   22   14 o   24.974   0.7535  629.458   37.628  617.855   53.352  640.942   53.078   24.743   1.0781   25.206   1.0529 -0.4633751 1.506956 
1 1 1   12   22   15 o   19.926   0.7529  401.083   29.962  377.896   42.510  423.971   42.235   19.348   1.0986   20.505   1.0299 -1.157305 1.505841 
1 1 1   12   22   16 o   8.6073   1.0768   76.841   18.149   78.751   25.496   74.879   25.840   8.7893   1.4504   8.4253   1.5918 0.3640804 2.153513 
1 1 1   12   22   17 o   23.213   0.6426  535.497   28.282  519.381   34.608  567.900   49.073   22.724   0.7615   23.703   1.0352 -0.9792728 1.285105 
1 1 1   12   22   18 o   15.722   0.6686  246.547   20.023  240.158   24.648  258.944   34.335   15.446   0.7979   15.997   1.0732 -0.5505915 1.337250 
1 1 1   12   22   19 o   16.428   0.6531  260.357   20.658  231.386   25.416  316.751   35.460   15.154   0.8386   17.702   1.0016 -2.547972 1.306285 
1 1 1   12   22   20 o   35.843   0.7106  1288.66   48.520  1265.55   59.849  1332.99   82.875   35.435   0.8445   36.250   1.1431 -0.8143539 1.421212 
1 1 1   12   22   21 f   22.924   0.6566  529.556   28.729  527.048   35.627  534.219   48.577   22.879   0.7786   22.968   1.0575 -0.8915329E-01 1.313191 
1 1 1   12   22   22 f   15.683   0.5824  249.010   18.181  228.560   26.211  267.974   25.240   15.052   0.8707   16.313   0.7736 -1.261238 1.164703 
1 1 1   12   22   23 o   15.503   0.5913  242.674   18.312  233.051   26.163  251.915   25.639   15.197   0.8608   15.808   0.8109 -0.6110802 1.182625 
1 1 1   12   22   24 o   17.843   0.5054  316.884   17.773  300.486   22.994  341.225   28.014   17.284   0.6652   18.402   0.7612 -1.117857 1.010852 
1 1 1   12   22   25 o   17.903   0.7067  303.123   20.163  289.879   22.308  362.237   47.129   16.976   0.6570   18.831   1.2514 -1.855639 1.413371 
1 1 1   12   22   26 o   10.753   0.9611  107.664   15.440  102.441   16.764  136.868   39.637   10.068   0.8325   11.438   1.7326 -1.370548 1.922267 
1 1 1   12   22   27 o   22.462   0.6646  474.286   24.524  448.470   27.364  579.647   55.281   21.106   0.6483   23.819   1.1605 -2.713118 1.329241 
1 1 1   12   22   28 o   30.629   0.6662  904.522   34.425  865.508   38.914  1044.94   73.827   29.306   0.6639   31.952   1.1553 -2.646357 1.332453 
1 1 1   12   22   29 o   7.4368   1.3064   54.515   17.534   46.385   20.319   78.224   34.700   6.5307   1.5741   8.3429   2.0853 -1.812211 2.612728 
1 1 1   12   22   30 o   12.568   0.8938  158.311   20.254  151.427   23.735  176.753   38.847   12.173   0.9749   12.963   1.4984 -0.7905321 1.787606 
1 1 1   12   22   31 o   18.996   0.7512  366.533   25.912  360.137   30.680  382.447   48.394   18.819   0.8151   19.173   1.2620 -0.3535194 1.502397 
1 1 1   12   22   32 o   7.8103   1.2577   61.424   16.973   54.168   19.381   85.304   35.162   7.0481   1.4239   8.5725   2.0735 -1.524364 2.515323 
1 1 1   12   22   33 o   11.377   0.9163  122.656   18.609  107.789   21.391  168.916   37.734   10.204   1.0481   12.551   1.5033 -2.346368 1.832598 
1 1 1   12   22   34 o   14.215   0.9148  211.833   25.581  202.282   33.021  226.167   40.452   13.880   1.1895   14.551   1.3901 -0.6705770 1.829532 
1 1 1   12   22   35 o   11.829   0.8853  148.790   20.933  151.194   29.304  146.286   29.913   11.941   1.2271   11.718   1.2764 0.2227650 1.770572 
1 1 1   12   22   36 o   14.079   0.8413  213.165   23.418  244.011   32.784  181.027   33.463   15.207   1.0780   12.951   1.2919 2.255849 1.682598 
1 1 1   12   22   37 o   9.1174   1.0122   92.907   18.435   95.052   25.684   90.629   26.475   9.2548   1.3876   8.9801   1.4741 0.2747879 2.024440 
1 1 1   12   22   38 o   6.0914   1.2476   45.593   16.431   34.437   22.918   57.390   23.568   5.3329   1.8055   6.8498   1.7222 -1.516960 2.495101 
1 1 1   12   22   39 o   6.1346   1.2552   48.317   16.345   51.950   22.501   44.258   23.782   6.4190   1.7185   5.8503   1.8299 0.5687380 2.510378 
1 1 1   12   22   40 o   7.1382   1.7375   65.598   24.572   0.0000   0.0000   65.598   24.572  ?   ?    7.1382   1.7375      ?      ? 
1 1 1   12   23    0 o   23.877   0.6593  570.181   31.327  604.859   47.194  542.868   41.884   24.517   0.9625   23.236   0.9013 1.281452 1.318576 
1 1 1   12   23    1 o   18.089   0.6460  325.928   23.184  352.886   35.590  306.058   30.556   18.728   0.9502   17.450   0.8755 1.278879 1.292052 
1 1 1   12   23    2 o   23.013   0.6770  532.942   30.895  532.317   46.832  533.423   41.109   22.992   1.0184   23.035   0.8923 -0.4236984E-01 1.354055 
1 1 1   12   23    3 o   32.165   0.7501  1043.22   48.019  1032.48   71.294  1052.14   64.966   32.001   1.1139   32.329   1.0048 -0.3278313 1.500146 
1 1 1   12   23    4 o   28.960   0.6115  834.216   34.302  809.547   43.125  876.709   56.600   28.399   0.7593   29.520   0.9587 -1.121456 1.222915 
1 1 1   12   23    5 o   12.807   0.5340  165.839   13.572  146.583   19.564  183.703   18.844   12.081   0.8097   13.532   0.6963 -1.451021 1.067910 
1 1 1   12   23    6 o   7.3184   0.8593   53.982   11.743   51.713   14.513   58.284   19.982   7.1664   1.0126   7.4703   1.3885 -0.3038816 1.718551 
1 1 1   12   23    7 f   28.754   0.7610  830.175   43.761  830.175   43.761   0.0000   0.0000   28.754   0.7610  ?   ?       ?      ? 
1 1 1   12   23    8 o   14.130   1.0939  201.463   30.914  201.463   30.914   0.0000   0.0000   14.130   1.0939  ?   ?       ?      ? 
1 1 1   12   23    9 o   22.471   1.0476  509.392   47.080  509.392   47.080   0.0000   0.0000   22.471   1.0476  ?   ?       ?      ? 
1 1 1   12   23   10 o   9.0807   1.1814   83.427   21.456   0.0000   0.0000   83.427   21.456  ?   ?    9.0807   1.1814      ?      ? 
1 1 1   12   23   11 o   12.261   1.0594  151.725   25.978   0.0000   0.0000  151.725   25.978  ?   ?    12.261   1.0594      ?      ? 
1 1 1   12   23   12 o   15.135   1.0850  231.147   32.843   0.0000   0.0000  231.147   32.843  ?   ?    15.135   1.0850      ?      ? 
1 1 1   12   23   13 o   3.9998   1.0671  -2.9069   14.386 -30.9880   19.668   29.398   21.096   2.5941   1.2531   5.4054   1.7276 -2.811321 2.134209 
1 1 1   12   23   14 o   26.221   0.6610  701.106   32.214  671.522   56.662  715.235   39.159   25.767   1.0995   26.676   0.7340 -0.9091225 1.321984 
1 1 1   12   23   15 o   17.373   0.6513  301.553   21.294  312.809   37.326  296.122   25.927   17.587   1.0612   17.159   0.7555 0.4278717 1.302655 
1 1 1   12   23   16 o   8.6324   0.8908   73.908   14.704   81.928   25.278   69.808   18.076   8.9601   1.4106   8.3046   1.0883 0.6554680 1.781634 
1 1 1   12   23   17 o   15.791   0.7153  269.844   20.566  305.263   25.488  203.759   34.815   17.422   0.7315   14.160   1.2293 3.261744 1.430508 
1 1 1   12   23   18 o   17.776   0.6616  321.038   22.242  325.389   27.435  312.693   37.992   17.981   0.7629   17.571   1.0811 0.4104538 1.323172 
1 1 1   12   23   19 f   37.206   0.7175  1387.94   50.810  1360.80   62.587  1440.41   87.018   36.740   0.8518   37.672   1.1549 -0.9322853 1.435044 
1 1 1   12   23   20 o   18.723   0.6424  342.319   23.066  315.881   28.350  394.099   39.674   17.708   0.8005   19.737   1.0050 -2.029657 1.284867 
1 1 1   12   23   21 o   31.658   0.6782  1000.65   41.044  971.709   50.710  1055.61   69.888   31.050   0.8166   32.266   1.0830 -1.216784 1.356342 
1 1 1   12   23   22 o   4.8118   1.2170   19.236   14.128   15.044   17.203   27.919   24.760   4.2270   1.5520   5.3967   1.8750 -1.169647 2.433966 
1 1 1   12   23   23 o   17.765   0.6458  312.296   20.105  305.208   23.245  333.342   40.056   17.419   0.6672   18.111   1.1058 -0.6923237 1.291542 
1 1 1   12   23   24 o   17.633   0.6477  303.392   20.000  291.963   23.039  338.348   40.292   17.031   0.6764   18.235   1.1048 -1.204239 1.295368 
1 1 1   12   23   25 o   4.9322   1.2011   20.513   12.543   17.177   14.269   31.853   26.308   4.2099   1.4246   5.6544   1.9343 -1.444548 2.402283 
1 1 1   12   23   26 o   9.6876   1.1181  101.838   14.986  103.043   16.327   95.397   37.748   10.097   0.8085   9.2784   2.0850 0.8183537 2.236257 
1 1 1   12   23   27 o   10.193   1.0501  101.826   15.222   98.349   16.530  121.243   39.057   9.8550   0.8386   10.531   1.9254 -0.6755695 2.100107 
1 1 1   12   23   28 o   17.254   0.7528  303.895   20.544  303.536   22.907  305.371   46.440   17.346   0.6603   17.161   1.3531 0.1852951 1.505603 
1 1 1   12   23   29 o   9.6229   1.1803  100.162   18.890  100.253   21.745   99.882   38.138   9.8730   1.1012   9.3728   2.0880 0.5001383 2.360611 
1 1 1   12   23   30 o   13.159   0.9142  182.897   20.779  185.454   24.115  175.525   40.945   13.481   0.8944   12.837   1.5947 0.6434364 1.828451 
1 1 1   12   23   31 o   7.3718   1.3004   57.523   17.446   52.173   20.349   72.363   33.893   6.8767   1.5200   7.8669   2.1104 -0.9902444 2.600860 
1 1 1   12   23   32 o   4.3828   1.2598   10.027   14.520   6.8262   16.324   22.159   31.781   3.5732   1.4542   5.1924   2.0577 -1.619241 2.519688 
1 1 1   12   23   33 f   4.6354   1.3008   14.509   14.797   11.701   16.456   26.364   33.809   3.8608   1.4951   5.4100   2.1292 -1.549173 2.601679 
1 1 1   12   23   34 o   4.4662   1.1951   19.132   12.499   21.951   13.454   1.3761   33.768   4.4867   1.3720   4.4457   1.9572 0.4096937E-01 2.390168 
1 1 1   12   23   35 o   9.1470   1.0823   88.452   14.249   85.727   15.558  102.638   35.495   9.1032   0.8545   9.1908   1.9888 -0.8756256E-01 2.164593 
1 1 1   12   23   36 f   5.7401   1.1209   42.287   12.536   46.507   13.737   21.259   30.664   6.6201   1.0375   4.8602   1.9873 1.759813 2.241791 
1 1 1   12   23   37 o   5.6658   1.0775   33.781   11.529   27.414   13.548   50.503   21.955   4.8848   1.3444   6.4467   1.6843 -1.561884 2.154998 
1 1 1   12   23   38 f   3.9692   1.0739   12.141   10.828   6.8440   12.621   26.918   21.080   3.1631   1.2819   4.7752   1.7233 -1.612025 2.147800 
1 1 1   12   23   39 o   7.0649   1.0120   53.347   12.321   46.558   14.163   74.480   24.987   6.4203   1.1450   7.7094   1.6689 -1.289135 2.023901 
1 1 1   12   24    0 o   40.063   0.7171  1614.95   53.658  1621.91   94.702  1611.66   65.119   40.075   1.1816   40.052   0.8129 0.2332687E-01 1.434213 
1 1 1   12   24    1 o   19.129   0.5860  364.493   20.824  376.415   37.388  359.131   25.073   19.336   0.9668   18.921   0.6626 0.4155140 1.172043 
1 1 1   12   24    2 f   56.625   1.4883  3258.82  168.550  3258.82  168.550   0.0000   0.0000   56.625   1.4883  ?   ?       ?      ? 
1 1 1   12   24    3 o   27.914   1.0621  785.870   59.297  785.870   59.297   0.0000   0.0000   27.914   1.0621  ?   ?       ?      ? 
1 1 1   12   24    4 o   35.884   1.1585  1301.21   83.146  1301.21   83.146   0.0000   0.0000   35.884   1.1585  ?   ?       ?      ? 
1 1 1   12   24    5 f   5.7145   1.2372   34.312   13.730   34.312   13.730   0.0000   0.0000   5.7145   1.2372  ?   ?       ?      ? 
1 1 1   12   24    6 o   22.625   0.7243  514.135   32.775  514.135   32.775   0.0000   0.0000   22.625   0.7243  ?   ?       ?      ? 
1 1 1   12   24    7 o   25.020   0.7394  628.860   37.000  628.860   37.000   0.0000   0.0000   25.020   0.7394  ?   ?       ?      ? 
1 1 1   12   24    8 o   8.8096   1.3687   78.786   24.116   78.786   24.116   0.0000   0.0000   8.8096   1.3687  ?   ?       ?      ? 
1 1 1   12   24    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   24   10 o   28.810   1.0250  836.977   59.061   0.0000   0.0000  836.977   59.061  ?   ?    28.810   1.0250      ?      ? 
1 1 1   12   24   11 o   35.898   0.8058  1296.17   57.851   0.0000   0.0000  1296.17   57.851  ?   ?    35.898   0.8058      ?      ? 
1 1 1   12   24   12 o   34.429   0.7910  1192.72   54.465   0.0000   0.0000  1192.72   54.465  ?   ?    34.429   0.7910      ?      ? 
1 1 1   12   24   13 o   12.598   0.7700  172.925   17.134  132.510   30.701  191.207   20.649   11.407   1.3457   13.789   0.7488 -2.381527 1.539989 
1 1 1   12   24   14 o   19.796   0.6641  402.214   24.418  376.755   42.735  414.555   29.754   19.288   1.1078   20.304   0.7327 -1.016415 1.328214 
1 1 1   12   24   15 o   18.942   0.6603  365.204   23.496  353.062   40.593  371.322   28.814   18.671   1.0870   19.212   0.7499 -0.5401211 1.320606 
1 1 1   12   24   16 o   17.743   0.6453  310.055   21.663  341.140   38.049  295.145   26.351   18.362   1.0361   17.124   0.7694 1.237839 1.290518 
1 1 1   12   24   17 o   3.9865   1.1166   1.1665   15.001   23.140   21.217 -20.7970   21.212   4.9732   1.7352   2.9999   1.4058 1.973319 2.233216 
1 1 1   12   24   18 o   22.159   0.6487  499.335   27.226  507.217   33.657  484.414   46.311   22.449   0.7496   21.869   1.0588 0.5799255 1.297316 
1 1 1   12   24   19 o   9.3723   0.8601   85.121   15.399   76.085   18.763  103.765   26.951   8.6633   1.0829   10.081   1.3367 -1.418133 1.720283 
1 1 1   12   24   20 o   5.4098   1.0794   33.039   13.319   45.317   16.342   8.7483   22.985   6.5554   1.2924   4.2642   1.7293 2.291242 2.158836 
1 1 1   12   24   21 o   23.844   0.6481  605.686   26.455  638.867   30.866  513.828   51.356   25.213   0.6121   22.474   1.1426 2.739023 1.296183 
1 1 1   12   24   22 o   13.846   0.7121  198.180   17.154  202.358   19.980  186.465   33.454   14.177   0.7046   13.515   1.2377 0.6625986 1.424231 
1 1 1   12   24   23 o   20.157   0.6193  399.186   21.979  386.649   25.426  436.240   43.713   19.601   0.6486   20.713   1.0552 -1.111446 1.238626 
1 1 1   12   24   24 o   16.646   0.6422  266.340   18.785  251.808   21.604  311.376   38.032   15.810   0.6832   17.483   1.0877 -1.672710 1.284492 
1 1 1   12   24   25 o   11.344   0.7798  128.306   15.086  125.571   17.223  137.320   31.268   11.149   0.7724   11.539   1.3549 -0.3898735 1.559572 
1 1 1   12   24   26 o   16.945   0.6284  266.259   18.667  242.357   21.311  345.072   38.698   15.500   0.6874   18.389   1.0522 -2.888778 1.256849 
1 1 1   12   24   27 o   11.182   0.8344  110.353   15.272   98.589   16.881  163.378   35.839   9.8526   0.8567   12.512   1.4322 -2.659324 1.668848 
1 1 1   12   24   28 o   4.6339   1.2978   16.246   16.128   19.664   18.163   3.5021   35.071   4.5295   1.6034   4.7384   2.0410 -0.2088218 2.595549 
1 1 1   12   24   29 o   9.4345   1.1464   87.098   18.354   78.241   20.910  116.820   38.305   8.6829   1.2041   10.186   1.9513 -1.503238 2.292887 
1 1 1   12   24   30 o   3.6120   1.1674  -6.6020   15.366  -4.5928   17.139 -14.8319   34.687   3.0961   1.3771   4.1279   1.8854 -1.031851 2.334777 
1 1 1   12   24   31 o   8.2319   1.2362   71.805   17.563   67.915   20.129   84.213   35.953   8.0393   1.2519   8.4246   2.1320 -0.3852501 2.472376 
1 1 1   12   24   32 o   3.1770   1.0493 -10.5072   13.916  -4.6942   15.442 -35.6357   32.107   2.9080   1.2993   3.4459   1.6480 -0.5378811 2.098577 
1 1 1   12   24   33 o   3.7764   1.1786  -0.8520   13.398  -3.3010   14.749   10.710   32.046   2.8874   1.2812   4.6654   1.9786 -1.778045 2.357167 
1 1 1   12   24   34 o   5.1196   1.2175   29.269   12.588   30.805   13.608   20.152   33.149   5.2445   1.3031   4.9947   2.0570 0.2498484 2.435001 
1 1 1   12   24   35 o   6.1792   1.2436   43.495   13.143   42.502   14.284   48.973   33.553   6.1876   1.1976   6.1709   2.1799 0.1668930E-01 2.487216 
1 1 1   12   24   36 o   3.8896   1.1652   7.2238   11.489   5.3958   12.396   18.362   30.597   3.0801   1.2619   4.6991   1.9592 -1.618951 2.330464 
1 1 1   12   24   37 o   7.2524   1.1767   59.335   13.099   56.913   14.263   72.383   33.110   7.2964   0.9774   7.2084   2.1408 0.8804893E-01 2.353406 
1 1 1   12   24   38 o   5.1015   1.1268   34.150   12.091   37.272   13.229   18.309   29.800   5.7011   1.1983   4.5019   1.9086 1.199173 2.253544 
1 1 1   12   24   39 o   10.048   0.7574  106.484   13.329  101.036   15.380  122.928   26.719   9.7771   0.7865   10.320   1.2945 -0.5426464 1.514759 
1 1 1   12   25    0 o   49.352   0.9562  2472.62   94.370  2431.17  132.665  2515.07  134.269   48.932   1.3556   49.773   1.3488 -0.8409233 1.912330 
1 1 1   12   25    1 o   22.638   0.7121  516.596   32.231  502.151   45.142  531.617   46.035   22.314   1.0115   22.961   1.0025 -0.6470852 1.424111 
1 1 1   12   25    2 o   17.579   0.7163  311.817   25.164  321.021   35.308  302.316   35.873   17.846   0.9893   17.311   1.0361 0.5343666 1.432525 
1 1 1   12   25    3 o   29.236   0.7646  862.668   44.706  859.247   62.998  866.139   63.451   29.178   1.0795   29.294   1.0830 -0.1159286 1.529165 
1 1 1   12   25    4 o   47.152   0.9413  2255.44   88.678  2142.44  125.506  2368.10  125.314   45.955   1.3655   48.349   1.2959 -2.393898 1.882596 
1 1 1   12   25    5 o   26.444   0.6559  722.179   31.659  658.113   56.732  751.154   38.153   25.532   1.1110   27.356   0.6973 -1.823853 1.311723 
1 1 1   12   25    6 o   35.267   0.7891  1257.78   55.447  1236.08   81.662  1276.34   75.525   34.968   1.1677   35.566   1.0618 -0.5981636 1.578235 
1 1 1   12   25    7 o   27.354   0.7362  761.767   39.869  697.251   59.128  815.554   53.988   26.262   1.1257   28.447   0.9489 -2.185440 1.472328 
1 1 1   12   25    8 o   26.451   0.7228  705.779   38.102  715.822   56.494  697.399   51.606   26.613   1.0614   26.289   0.9815 0.3245983 1.445670 
1 1 1   12   25    9 o   12.194   1.0272  150.274   25.051   0.0000   0.0000  150.274   25.051  ?   ?    12.194   1.0272      ?      ? 
1 1 1   12   25   10 o   36.394   1.1147  1341.21   81.134   0.0000   0.0000  1341.21   81.134  ?   ?    36.394   1.1147      ?      ? 
1 1 1   12   25   11 o   35.009   1.1044  1241.02   77.331   0.0000   0.0000  1241.02   77.331  ?   ?    35.009   1.1044      ?      ? 
1 1 1   12   25   12 o   22.530   0.7206  513.041   32.412  516.109   47.356  510.337   44.457   22.586   1.0483   22.474   0.9891 0.1124077 1.441277 
1 1 1   12   25   13 o   13.213   0.7565  174.005   19.799  196.872   30.704  157.730   25.904   13.939   1.1014   12.486   1.0373 1.453206 1.512949 
1 1 1   12   25   14 o   22.451   0.7293  511.721   32.562  490.720   48.078  529.517   44.257   22.008   1.0923   22.893   0.9666 -0.8857250 1.458557 
1 1 1   12   25   15 o   13.701   0.7988  190.729   21.845  183.923   31.533  197.009   30.291   13.458   1.1715   13.944   1.0862 -0.4854107 1.597548 
1 1 1   12   25   16 o   25.048   0.7524  636.983   37.597  606.177   54.197  665.561   52.201   24.449   1.1084   25.646   1.0177 -1.197603 1.504736 
1 1 1   12   25   17 o   15.479   1.1357  243.221   35.158  243.221   35.158   0.0000   0.0000   15.479   1.1357  ?   ?       ?      ? 
1 1 1   12   25   18 o   11.348   0.8227  122.839   17.113  111.955   20.101  151.513   32.626   10.522   0.9552   12.175   1.3399 -1.653116 1.645499 
1 1 1   12   25   19 o   13.904   0.7024  193.320   16.397  191.234   18.631  200.488   34.536   13.787   0.6757   14.020   1.2317 -0.2325897 1.404823 
1 1 1   12   25   20 o   13.015   0.7019  170.508   18.270  170.508   18.270   0.0000   0.0000   13.015   0.7019  ?   ?       ?      ? 
1 1 1   12   25   21 o   13.657   0.7041  187.860   19.231  187.860   19.231   0.0000   0.0000   13.657   0.7041  ?   ?       ?      ? 
1 1 1   12   25   22 o   20.780   0.6128  424.217   22.601  410.079   26.255  464.671   44.412   20.184   0.6504   21.377   1.0388 -1.193027 1.225592 
1 1 1   12   25   23 o   12.446   0.7179  155.577   15.918  153.274   18.616  161.839   30.695   12.323   0.7554   12.569   1.2211 -0.2460155 1.435811 
1 1 1   12   25   24 o   12.358   0.7335  150.697   15.583  146.137   17.819  165.524   32.129   12.030   0.7406   12.687   1.2662 -0.6562119 1.466928 
1 1 1   12   25   25 o   12.083   0.7568  145.589   15.471  142.460   17.601  156.222   32.444   11.873   0.7413   12.293   1.3196 -0.4205427 1.513552 
1 1 1   12   25   26 o   7.1201   1.0757   54.763   13.062   55.310   14.933   52.982   26.957   7.3522   1.0155   6.8879   1.8966 0.4642229 2.151386 
1 1 1   12   25   27 o   12.169   0.7460  145.316   15.778  138.693   18.087  166.402   32.272   11.691   0.7736   12.648   1.2758 -0.9569311 1.492028 
1 1 1   12   25   28 o   21.720   0.6728  469.064   27.793  439.612   33.922  529.210   48.477   20.782   0.8162   22.658   1.0697 -1.876888 1.345526 
1 1 1   12   25   29 o   7.5752   1.3350   60.965   17.622   56.811   19.983   75.502   37.378   7.2031   1.4375   7.9472   2.2499 -0.7441034 2.669921 
1 1 1   12   25   30 o   11.617   0.9741  140.807   19.662  138.161   22.718  148.704   39.251   11.572   0.9816   11.662   1.6829 -0.8989143E-01 1.948269 
1 1 1   12   25   31 o   8.8048   1.1522   76.227   16.767   68.089   18.849  107.077   36.701   8.0523   1.1704   9.5572   1.9850 -1.504854 2.304326 
1 1 1   12   25   32 o   14.179   0.8760  216.834   20.821  219.823   23.869  207.321   42.580   14.626   0.8160   13.732   1.5504 0.8941565 1.751986 
1 1 1   12   25   33 o   7.2659   1.2079   66.559   13.276   69.062   14.296   50.878   35.788   8.1581   0.8762   6.3738   2.2514 1.784306 2.415858 
1 1 1   12   25   34 o   16.678   0.7025  271.856   18.941  257.300   21.056  333.579   43.360   15.842   0.6646   17.513   1.2379 -1.671525 1.405021 
1 1 1   12   25   35 o   4.1405   1.1716   14.900   11.802   15.721   12.730   9.8762   31.485   3.8591   1.3442   4.4220   1.9192 -0.5629411 2.343162 
1 1 1   12   25   36 o   6.7920   1.1686   51.574   12.747   48.987   13.949   64.662   31.377   6.7419   1.0345   6.8420   2.0957 -0.1001186 2.337127 
1 1 1   12   25   37 o   8.7476   1.0678   78.302   13.694   71.727   14.899  114.080   34.757   8.1998   0.9085   9.2954   1.9326 -1.095615 2.135504 
1 1 1   12   25   38 o   4.6957   1.0793   30.013   11.950   35.049   12.964   1.5267   30.831   5.4766   1.2153   3.9147   1.7840 1.561966 2.158576 
1 1 1   12   26    0 o   9.3235   0.6463   83.188   11.533  102.780   20.129   73.612   14.072   10.093   0.9972   8.5539   0.8226 1.539279 1.292649 
1 1 1   12   26    1 o   3.3880   0.9240   6.7302   9.4068  -4.9089   15.453   13.582   11.857   2.9695   1.3148   3.8065   1.2986 -0.8370774 1.847951 
1 1 1   12   26    2 o   24.538   0.6238  611.665   28.144  593.264   50.653  619.883   33.850   24.232   1.0452   24.843   0.6813 -0.6108665 1.247607 
1 1 1   12   26    3 o   22.672   0.6183  520.316   25.800  511.499   46.519  524.233   31.006   22.499   1.0338   22.845   0.6786 -0.3454933 1.236611 
1 1 1   12   26    4 o   6.3242   0.9621   41.991   11.289   39.963   20.060   42.931   13.657   6.1318   1.6138   6.5165   1.0478 -0.3847294 1.924113 
1 1 1   12   26    5 o   26.452   0.6386  709.120   31.051  696.104   56.090  714.872   37.285   26.233   1.0691   26.671   0.6990 -0.4385014 1.277299 
1 1 1   12   26    6 o   5.1152   1.1175   26.965   12.656   22.748   18.981   30.341   16.983   4.8583   1.6431   5.3721   1.5151 -0.5138044 2.234967 
1 1 1   12   26    7 o   8.0196   0.9554   65.055   14.799   82.531   22.721   52.181   19.502   9.0115   1.2607   7.0277   1.4360 1.983732 1.910893 
1 1 1   12   26    8 o   8.0989   0.9595   68.448   14.886   64.629   22.975   71.211   19.543   7.8185   1.5240   8.3792   1.1661 -0.5607529 1.919009 
1 1 1   12   26    9 o   8.6223   0.9030   74.994   15.572   0.0000   0.0000   74.994   15.572  ?   ?    8.6223   0.9030      ?      ? 
1 1 1   12   26   10 o   31.931   0.7595  1026.03   48.501   0.0000   0.0000  1026.03   48.501  ?   ?    31.931   0.7595      ?      ? 
1 1 1   12   26   11 o   9.3627   0.9312   88.498   17.437   0.0000   0.0000   88.498   17.437  ?   ?    9.3627   0.9312      ?      ? 
1 1 1   12   26   12 o   26.435   0.6721  719.226   32.686  670.871   58.127  741.587   39.527   25.718   1.1301   27.152   0.7279 -1.433416 1.344202 
1 1 1   12   26   13 f   23.113   0.6967  575.227   28.869  455.245   51.027  631.714   35.012   21.162   1.2056   25.064   0.6984 -3.902227 1.393309 
1 1 1   12   26   14 o   15.419   0.7574  245.179   22.834  216.217   34.904  266.849   30.191   14.584   1.1967   16.255   0.9287 -1.670674 1.514749 
1 1 1   12   26   15 o   12.402   0.8046  154.045   19.802  173.767   30.421  139.545   26.085   13.078   1.1631   11.727   1.1122 1.350392 1.609260 
1 1 1   12   26   16 o   19.663   0.7443  391.353   29.196  400.702   43.035  383.381   39.741   19.872   1.0828   19.453   1.0215 0.4187126 1.488582 
1 1 1   12   26   17 f   12.269   0.8742  152.036   21.449  152.036   21.449   0.0000   0.0000   12.269   0.8742  ?   ?       ?      ? 
1 1 1   12   26   18 o   19.621   0.6218  386.978   24.402  386.978   24.402   0.0000   0.0000   19.621   0.6218  ?   ?       ?      ? 
1 1 1   12   26   19 o   11.811   0.7205  140.547   17.020  140.547   17.020   0.0000   0.0000   11.811   0.7205  ?   ?       ?      ? 
1 1 1   12   26   20 o   8.6271   0.8794   75.320   15.174   75.320   15.174   0.0000   0.0000   8.6271   0.8794  ?   ?       ?      ? 
1 1 1   12   26   21 o   24.648   0.6339  611.438   31.250  611.438   31.250   0.0000   0.0000   24.648   0.6339  ?   ?       ?      ? 
1 1 1   12   26   22 o   9.8598   0.8551   98.445   16.861   98.445   16.861   0.0000   0.0000   9.8598   0.8551  ?   ?       ?      ? 
1 1 1   12   26   23 o   19.203   0.6568  386.209   21.807  398.778   25.406  351.037   42.500   19.894   0.6385   18.511   1.1480 1.383390 1.313613 
1 1 1   12   26   24 o   7.0706   1.0242   48.905   12.431   44.783   14.193   62.479   25.759   6.6121   1.0733   7.5291   1.7447 -0.9169888 2.048435 
1 1 1   12   26   25 o   15.143   0.6857  231.311   17.562  228.610   20.023  240.315   36.557   15.041   0.6656   15.244   1.1991 -0.2032671 1.371417 
1 1 1   12   26   26 o   14.681   0.7060  218.566   17.552  216.407   20.036  225.687   36.393   14.623   0.6851   14.739   1.2346 -0.1152067 1.411968 
1 1 1   12   26   27 o   8.8897   0.9844   88.912   14.166   93.271   16.365   75.879   28.294   9.5588   0.8560   8.2205   1.7730 1.338313 1.968844 
1 1 1   12   26   28 o   16.018   0.8398  268.055   26.900  263.750   38.092  272.338   37.994   15.883   1.1991   16.153   1.1761 -0.2699337 1.679617 
1 1 1   12   26   29 o   6.4127   1.1780   41.447   15.139   26.993   18.651   69.356   25.917   4.9990   1.6270   7.8264   1.7041 -2.827441 2.356014 
1 1 1   12   26   30 o   10.809   0.9460  124.793   18.180  124.998   21.392  124.258   34.495   10.986   0.9736   10.632   1.6223 0.3537159 1.892011 
1 1 1   12   26   31 o   7.5598   1.2269   73.328   16.101   79.964   18.159   48.921   34.826   8.7437   1.0384   6.3758   2.2232 2.367844 2.453750 
1 1 1   12   26   32 o   5.6701   1.3128   33.866   14.332   30.989   15.843   46.821   33.617   5.2000   1.4623   6.1403   2.1806 -0.9402413 2.625517 
1 1 1   12   26   33 o   4.6710   1.1817   24.217   12.137   26.519   13.044   9.3757   33.122   4.8289   1.3151   4.5131   1.9636 0.3157816 2.363346 
1 1 1   12   26   34 o   4.0934   1.1512   15.500   11.821   17.934   12.667  -0.9144   32.898   4.0402   1.3420   4.1467   1.8709 -0.1065350 2.302481 
1 1 1   12   26   35 o   4.2659   1.2281   9.2853   11.849   4.6149   12.731   39.524   32.395   3.0297   1.2636   5.5021   2.1063 -2.472418 2.456250 
1 1 1   12   26   36 o   3.2717   0.9776   5.4590   11.116   13.180   11.969 -42.9799   29.979   3.5618   1.2966   2.9816   1.4635 0.5802548 1.955204 
1 1 1   12   26   37 o   4.8228   1.1049   31.500   11.905   35.323   12.835   7.9266   31.869   5.5085   1.1990   4.1371   1.8562 1.371397 2.209750 
1 1 1   12   27    0 o   37.918   0.7106  1469.14   49.856  1408.97   88.416  1497.18   60.369   37.266   1.1863   38.571   0.7826 -1.305752 1.421172 
1 1 1   12   27    1 o   48.770   0.8028  2403.20   73.070  2430.71  129.284  2390.28   88.573   48.859   1.3230   48.681   0.9097 0.1776085 1.605628 
1 1 1   12   27    2 o   9.8284   0.6913   96.401   12.694  100.845   22.606   94.355   15.341   9.9751   1.1331   9.6818   0.7923 0.2933474 1.382606 
1 1 1   12   27    3 o   8.4894   0.7180   68.231   11.419   86.250   20.964   60.629   13.616   9.2241   1.1364   7.7548   0.8779 1.469243 1.435969 
1 1 1   12   27    4 o   8.6055   0.7698   75.645   12.011   73.430   22.128   76.571   14.302   8.4920   1.3029   8.7190   0.8202 -0.2270050 1.539513 
1 1 1   12   27    5 o   3.6408   0.9664   10.051   9.8405  -4.2548   18.278   15.890   11.677   3.2831   1.4428   3.9985   1.2861 -0.7153676 1.932798 
1 1 1   12   27    6 o   8.9809   0.8670   83.544   15.174   73.711   23.421   90.656   19.920   8.4976   1.3781   9.4642   1.0524 -0.9665251 1.733957 
1 1 1   12   27    7 f   17.993   0.6945  327.597   24.696  324.411   37.856  329.958   32.583   17.902   1.0573   18.084   0.9009 -0.1825600 1.389094 
1 1 1   12   27    8 o   22.753   0.7028  524.048   31.720  518.096   47.860  528.710   42.359   22.622   1.0579   22.885   0.9255 -0.2635307 1.405534 
1 1 1   12   27    9 o   12.780   0.7412  164.330   18.945   0.0000   0.0000  164.330   18.945  ?   ?    12.780   0.7412      ?      ? 
1 1 1   12   27   10 o   9.1248   0.8777   83.994   16.017   0.0000   0.0000   83.994   16.017  ?   ?    9.1248   0.8777      ?      ? 
1 1 1   12   27   11 o   30.205   0.7520  918.315   45.430   0.0000   0.0000  918.315   45.430  ?   ?    30.205   0.7520      ?      ? 
1 1 1   12   27   12 f   35.117   0.6997  1236.68   45.830  1277.31   81.617  1217.97   55.386   35.464   1.1507   34.770   0.7965 0.6942368 1.399453 
1 1 1   12   27   13 o   12.505   0.7310  155.393   17.086  166.900   30.571  150.165   20.605   12.808   1.1934   12.201   0.8444 0.6067839 1.461949 
1 1 1   12   27   14 o   4.7656   1.0878   22.094   12.015   15.296   16.397   29.976   17.656   4.1953   1.5190   5.3359   1.5576 -1.140606 2.175633 
1 1 1   12   27   15 o   35.109   0.6929  1250.96   46.520  1257.50   57.980  1239.14   77.941   35.304   0.8212   34.914   1.1162 0.3896828 1.385708 
1 1 1   12   27   16 o   30.772   0.6627  960.540   39.019  966.355   48.667  950.077   65.286   30.957   0.7860   30.588   1.0672 0.3689442 1.325437 
1 1 1   12   27   17 o   6.7680   1.0017   43.398   13.764   19.100   17.457   83.322   22.377   4.5093   1.5739   9.0267   1.2395 -4.517389 2.003372 
1 1 1   12   27   18 o   12.076   0.7111  146.989   17.176  146.989   17.176   0.0000   0.0000   12.076   0.7111  ?   ?       ?      ? 
1 1 1   12   27   19 o   15.052   0.6552  228.112   19.724  228.112   19.724   0.0000   0.0000   15.052   0.6552  ?   ?       ?      ? 
1 1 1   12   27   20 o   11.787   0.7274  140.191   17.146  140.191   17.146   0.0000   0.0000   11.787   0.7274  ?   ?       ?      ? 
1 1 1   12   27   21 o   14.402   0.6704  209.119   19.309  209.119   19.309   0.0000   0.0000   14.402   0.6704  ?   ?       ?      ? 
1 1 1   12   27   22 o   4.1076   1.4286   16.052   14.375   16.052   14.375   0.0000   0.0000   4.1076   1.4286  ?   ?       ?      ? 
1 1 1   12   27   23 o   8.9998   0.8730   79.986   14.078   75.453   16.386   92.765   27.511   8.5970   0.9530   9.4026   1.4630 -0.8056278 1.745983 
1 1 1   12   27   24 o   13.005   0.7169  175.906   16.065  178.473   18.606  168.383   31.850   13.279   0.7006   12.731   1.2509 0.5476665 1.433724 
1 1 1   12   27   25 o   5.1339   1.1490   29.267   12.301   32.506   13.749   16.271   27.538   5.4797   1.2780   4.7881   1.9097 0.6915398 2.297903 
1 1 1   12   27   26 o   14.249   0.7262  212.282   17.138  214.626   19.496  204.314   35.946   14.551   0.6699   13.947   1.2887 0.6047192 1.452419 
1 1 1   12   27   27 o   14.098   0.7969  214.459   20.370  226.991   24.633  187.352   36.228   14.902   0.8265   13.293   1.3627 1.608867 1.593718 
1 1 1   12   27   28 o   20.836   0.6911  454.936   27.039  467.926   33.304  429.814   46.314   21.403   0.7780   20.269   1.1425 1.134575 1.382243 
1 1 1   12   27   29 o   11.085   0.8655  132.943   17.578  137.999   21.309  122.175   31.099   11.556   0.9220   10.614   1.4650 0.9415178 1.730998 
1 1 1   12   27   30 o   6.0553   1.2172   40.107   14.606   34.545   17.608   52.377   26.152   5.4998   1.5398   6.6109   1.8856 -1.111011 2.434445 
1 1 1   12   27   31 o   4.5193   1.1684   21.728   13.425   24.823   15.856   13.892   25.229   4.6859   1.4978   4.3527   1.7938 0.3331714 2.336861 
1 1 1   12   27   32 o   10.069   1.0373  108.932   16.918  104.014   19.149  126.428   36.117   9.9324   0.9640   10.205   1.8371 -0.2729750 2.074621 
1 1 1   12   27   33 o   5.0496   1.1910   30.094   12.149   31.509   13.097   21.364   32.535   5.2547   1.2620   4.8444   2.0201 0.4102769 2.381935 
1 1 1   12   27   34 o   8.9483   1.0399   79.600   13.742   72.338   14.957  118.912   34.799   8.2546   0.9060   9.6421   1.8721 -1.387496 2.079769 
1 1 1   12   27   35 o   3.4500   1.0732   5.8876   11.316   8.2027   12.118  -9.8855   31.630   3.1898   1.2685   3.7101   1.7315 -0.5202937 2.146425 
1 1 1   12   28    0 o   17.905   0.6240  339.674   20.073  284.426   36.019  364.561   24.174   16.758   1.0747   19.051   0.6345 -2.292982 1.247992 
1 1 1   12   28    1 f   7.1956   0.7857   45.267   10.044   97.627   18.039   21.737   12.092   9.8348   0.9171   4.5565   1.2761 5.278315 1.571497 
1 1 1   12   28    2 o   8.0844   0.8549   73.287   11.706   54.584   21.127   81.571   14.061   7.1676   1.5209   9.0011   0.7811 -1.833542 1.709713 
1 1 1   12   28    3 o   19.277   0.6013  374.281   21.094  375.393   38.973  373.821   25.086   19.265   1.0115   19.289   0.6503 -0.2381897E-01 1.202505 
1 1 1   12   28    4 o   7.9313   0.8373   66.112   11.459   62.000   21.514   67.740   13.539   7.6636   1.4569   8.1990   0.8257 -0.5354295 1.674617 
1 1 1   12   28    5 o   12.288   0.7317  152.263   17.701  156.060   27.732  149.652   22.995   12.405   1.1178   12.172   0.9446 0.2329416 1.463472 
1 1 1   12   28    6 o   19.589   0.6916  390.436   26.716  371.521   40.781  404.657   35.361   19.151   1.0647   20.027   0.8828 -0.8760223 1.383146 
1 1 1   12   28    7 o   4.8866   1.0398   18.300   12.417   44.869   19.686   0.7464   16.001   6.4842   1.5408   3.2891   1.3967 3.195093 2.079599 
1 1 1   12   28    8 o   8.4515   0.9648   75.791   15.314   66.692   24.237   81.839   19.759   7.9198   1.5854   8.9831   1.0998 -1.063326 1.929530 
1 1 1   12   28    9 o   24.448   0.6941  601.139   33.941   0.0000   0.0000  601.139   33.941  ?   ?    24.448   0.6941      ?      ? 
1 1 1   12   28   10 o   12.098   0.7533  147.400   18.228   0.0000   0.0000  147.400   18.228  ?   ?    12.098   0.7533      ?      ? 
1 1 1   12   28   11 o   2.8234   0.9172 -10.9733   10.657  -5.8167   19.658 -13.1196   12.682   3.3439   1.4816   2.3030   1.0817 1.040928 1.834473 
1 1 1   12   28   12 o   16.153   0.6235  261.266   19.694  252.890   25.148  274.548   31.667   15.836   0.7940   16.469   0.9614 -0.6323795 1.246909 
1 1 1   12   28   13 o   8.0064   0.8760   64.057   13.397   48.216   17.382   87.238   21.026   6.7523   1.3344   9.2604   1.1353 -2.508037 1.752009 
1 1 1   12   28   14 o   37.063   0.6982  1374.65   49.760  1329.28   61.883  1457.65   83.699   36.273   0.8530   37.854   1.1056 -1.580357 1.396395 
1 1 1   12   28   15 o   8.5805   0.8350   75.869   14.072   79.338   18.513   71.122   21.655   8.8338   1.0479   8.3272   1.3003 0.5066700 1.669944 
1 1 1   12   28   16 o   9.7823   0.7538   96.131   14.651   84.194   19.511  111.561   22.183   9.0941   1.0727   10.471   1.0593 -1.376490 1.507605 
1 1 1   12   28   17 o   27.425   0.6414  757.536   33.939  744.714   42.559  779.936   56.251   27.154   0.7837   27.696   1.0155 -0.5418453 1.282716 
1 1 1   12   28   18 f   9.2244   1.0331   86.659   19.059   86.659   19.059   0.0000   0.0000   9.2244   1.0331  ?   ?       ?      ? 
1 1 1   12   28   19 o   16.425   0.6456  271.854   21.208  271.854   21.208   0.0000   0.0000   16.425   0.6456  ?   ?       ?      ? 
1 1 1   12   28   20 f   7.1819   0.9803   52.574   14.081   52.574   14.081   0.0000   0.0000   7.1819   0.9803  ?   ?       ?      ? 
1 1 1   12   28   21 o   5.8564   1.2263   36.690   13.903   36.690   13.903   0.0000   0.0000   5.8564   1.2263  ?   ?       ?      ? 
1 1 1   12   28   22 o   6.8075   1.0882   47.688   14.816   47.688   14.816   0.0000   0.0000   6.8075   1.0882  ?   ?       ?      ? 
1 1 1   12   28   23 o   6.1994   1.0923   42.540   12.542   43.482   14.732   40.062   23.910   6.3817   1.1982   6.0172   1.8266 0.3644571 2.184554 
1 1 1   12   28   24 o   20.513   0.6125  421.829   22.098  412.999   25.626  447.436   43.641   20.204   0.6342   20.821   1.0480 -0.6173267 1.224936 
1 1 1   12   28   25 o   10.735   0.8030  126.749   14.464  133.663   16.764  106.606   28.614   11.464   0.7311   10.005   1.4300 1.459130 1.606042 
1 1 1   12   28   26 o   4.9950   1.0607   30.079   12.238   38.311   13.983   3.1291   25.300   5.9458   1.2169   4.0443   1.7377 1.901461 2.121407 
1 1 1   12   28   27 o   10.514   0.8499  110.695   17.028   98.605   20.694  136.042   29.963   9.7273   1.0637   11.300   1.3258 -1.572687 1.699778 
1 1 1   12   28   28 o   8.3193   1.0672   77.742   15.853   79.393   19.081   74.062   28.487   8.6955   1.0972   7.9430   1.8308 0.7525096 2.134346 
1 1 1   12   28   29 o   12.131   0.7887  152.774   18.189  145.848   22.294  166.564   31.457   11.827   0.9425   12.436   1.2647 -0.6095629 1.577320 
1 1 1   12   28   30 o   15.409   0.6777  235.357   19.895  205.506   24.125  298.808   35.173   14.046   0.8588   16.773   1.0485 -2.727013 1.355347 
1 1 1   12   28   31 o   5.1881   1.1248   33.717   13.218   40.164   15.589   17.224   24.933   5.9255   1.3461   4.4507   1.8024 1.474812 2.249536 
1 1 1   12   28   32 o   2.8171   0.9199  -5.2494   10.500  -1.9475   11.809 -17.7176   22.946   2.5883   1.1475   3.0460   1.4382 -0.4576941 1.839867 
1 1 1   12   28   33 o   5.6393   1.0378   45.827   12.192   53.201   13.380   9.7774   29.585   7.0551   0.9483   4.2235   1.8463 2.831604 2.075584 
1 1 1   12   28   34 o   6.8014   1.2192   47.348   12.451   41.758   13.375   83.621   34.075   6.0534   1.1468   7.5494   2.1520 -1.496005 2.438494 
1 1 1   12   29    0 f   14.639   0.5854  214.647   15.938  219.721   28.481  212.333   19.231   14.743   0.9659   14.535   0.6616 0.2082806 1.170781 
1 1 1   12   29    1 o   18.849   0.5734  349.874   20.037  379.729   36.517  337.014   23.966   19.386   0.9418   18.312   0.6544 1.074018 1.146865 
1 1 1   12   29    2 o   13.576   0.6068  182.668   15.172  194.268   27.848  177.772   18.093   13.856   1.0049   13.297   0.6803 0.5588102 1.213578 
1 1 1   12   29    3 o   13.931   0.6304  195.317   15.902  197.320   29.681  194.511   18.834   13.953   1.0636   13.909   0.6770 0.4444885E-01 1.260802 
1 1 1   12   29    4 o   30.097   0.6419  899.208   35.591  955.347   65.261  875.443   42.461   30.699   1.0629   29.495   0.7198 1.203747 1.283703 
1 1 1   12   29    5 o   36.478   0.7955  1352.21   57.718  1344.08   86.098  1358.86   77.784   36.348   1.1844   36.608   1.0624 -0.2603149 1.591047 
1 1 1   12   29    6 o   23.742   0.7007  572.631   32.845  558.548   50.300  583.099   43.366   23.462   1.0720   24.023   0.9026 -0.5607719 1.401361 
1 1 1   12   29    7 o   8.4403   1.0341   85.985   15.579   38.173   24.321  119.257   20.288   6.0220   1.8451   10.859   0.9342 -4.836597 2.068150 
1 1 1   12   29    8 o   20.108   0.6959  408.516   27.721  416.771   42.402  402.354   36.635   20.268   1.0460   19.948   0.9183 0.3209324 1.391886 
1 1 1   12   29    9 o   10.978   0.8620  131.081   17.617   92.982   27.786  156.690   22.781   9.5085   1.4611   12.448   0.9150 -2.939854 1.723999 
1 1 1   12   29   10 o   4.0234   1.1252   9.7003   13.020   11.329   21.506   8.7578   16.358   4.2845   1.6943   3.7624   1.4809 0.5220804 2.250311 
1 1 1   12   29   11 o   14.383   0.7539  212.747   21.307  194.618   32.482  226.441   28.230   13.814   1.1757   14.953   0.9440 -1.138420 1.507730 
1 1 1   12   29   12 o   3.2971   0.9727   1.9143   10.927   7.6976   14.869  -4.8761   16.111   3.5697   1.4097   3.0245   1.3407 0.5452695 1.945423 
1 1 1   12   29   13 o   14.097   0.6425  198.878   17.809  188.900   22.922  214.073   28.288   13.669   0.8385   14.524   0.9738 -0.8548031 1.285056 
1 1 1   12   29   14 f   6.4201   1.0466   43.843   13.016   41.662   16.980   46.950   20.269   6.2416   1.3953   6.5986   1.5604 -0.3570690 2.093226 
1 1 1   12   29   15 o   13.726   0.6857  194.452   18.092  203.599   22.968  179.494   29.370   14.191   0.8092   13.262   1.1073 0.9293480 1.371495 
1 1 1   12   29   16 o   39.458   0.8518  1596.65   67.182  1605.19   96.778  1588.71   93.333   39.544   1.2237   39.372   1.1853 0.1720734 1.703605 
1 1 1   12   29   17 o   5.4173   1.1742   31.900   14.092   21.774   23.501   37.584   17.608   4.9371   1.8138   5.8975   1.4918 -0.9604292 2.348450 
1 1 1   12   29   18 o   19.169   0.7773  372.039   29.799  372.039   29.799   0.0000   0.0000   19.169   0.7773  ?   ?       ?      ? 
1 1 1   12   29   19 o   22.558   0.6211  513.383   28.022  513.383   28.022   0.0000   0.0000   22.558   0.6211  ?   ?       ?      ? 
1 1 1   12   29   20 o   15.390   0.6537  239.332   20.122  239.332   20.122   0.0000   0.0000   15.390   0.6537  ?   ?       ?      ? 
1 1 1   12   29   21 o   11.140   0.7461  125.884   16.621  125.884   16.621   0.0000   0.0000   11.140   0.7461  ?   ?       ?      ? 
1 1 1   12   29   22 o   3.7536   1.3866   12.264   13.764   12.264   13.764   0.0000   0.0000   3.7536   1.3866  ?   ?       ?      ? 
1 1 1   12   29   23 o   5.7772   1.1775   35.956   13.143   35.956   13.143   0.0000   0.0000   5.7772   1.1775  ?   ?       ?      ? 
1 1 1   12   29   24 o   2.2910   0.7940 -23.8604   9.8833 -25.7890   11.516 -18.4697   19.254   1.7684   0.8754   2.8136   1.3251 -1.045191 1.588099 
1 1 1   12   29   25 o   9.9103   0.7574   93.659   13.324   84.598   15.313  121.896   27.031   9.0822   0.8430   10.738   1.2586 -1.656259 1.514883 
1 1 1   12   29   26 o   4.9786   1.1342   20.326   11.813   12.042   13.601   45.771   23.837   3.6891   1.3752   6.2681   1.8041 -2.578917 2.268472 
1 1 1   12   29   27 o   9.1192   0.9691   91.435   15.972   92.369   19.475   89.518   27.913   9.3884   1.0372   8.8500   1.6373 0.5383921 1.938193 
1 1 1   12   29   28 o   12.204   0.7819  155.404   18.046  148.826   22.015  168.878   31.508   11.932   0.9226   12.475   1.2628 -0.5439281 1.563899 
1 1 1   12   29   29 o   9.5381   0.9166   94.563   16.280   85.958   19.408  114.999   29.908   8.9730   1.0814   10.103   1.4801 -1.130139 1.833107 
1 1 1   12   29   30 o   10.952   0.8469  132.136   16.701  134.504   19.924  126.541   30.624   11.327   0.8795   10.578   1.4476 0.7492323 1.693785 
1 1 1   12   29   31 o   9.4141   0.8917   98.694   15.275   98.812   18.293   98.423   27.762   9.6328   0.9495   9.1953   1.5095 0.4374342 1.783337 
1 1 1   12   29   32 o   10.132   0.7755  107.662   13.543  103.093   15.522  122.228   27.715   9.9168   0.7826   10.348   1.3392 -0.4312105 1.551075 
1 1 1   12   29   33 o   3.6760   0.9974   13.665   10.939   20.301   12.318 -11.0935   23.794   4.1518   1.3194   3.2001   1.4962 0.9517443 1.994853 
1 1 1   12   30    0 o   9.2189   0.7132   88.496   12.065   79.953   21.347   92.506   14.626   8.8568   1.2051   9.5811   0.7633 -0.7242966 1.426492 
1 1 1   12   30    1 o   28.066   0.6483  814.417   33.077  752.394   59.888  841.642   39.677   27.212   1.1004   28.921   0.6860 -1.708895 1.296690 
1 1 1   12   30    2 o   16.229   0.6086  265.757   17.981  266.508   33.194  265.445   21.390   16.213   1.0237   16.246   0.6583 -0.3314400E-01 1.217120 
1 1 1   12   30    3 o   3.6126   0.9150   11.437   8.3572   11.373   12.487   11.488   11.247   3.6507   1.3250   3.5745   1.2622 0.7627726E-01 1.829976 
1 1 1   12   30    4 o   24.846   0.4955  619.432   24.541  644.681   36.463  598.523   33.181   25.302   0.7205   24.389   0.6802 0.9134369 0.9909057 
1 1 1   12   30    5 o   7.0744   0.8483   50.937   11.576   39.867   15.406   65.294   17.545   6.1337   1.2964   8.0152   1.0945 -1.881494 1.696650 
1 1 1   12   30    6 o   4.6293   1.1074   18.760   12.233   30.163   19.577   11.456   15.669   5.3776   1.6567   3.8811   1.4699 1.496474 2.214780 
1 1 1   12   30    7 o   17.224   0.6839  298.403   23.243  314.631   36.333  287.161   30.240   17.601   1.0321   16.847   0.8975 0.7542953 1.367782 
1 1 1   12   30    8 o   13.405   0.9366  182.098   25.111   0.0000   0.0000  182.098   25.111  ?   ?    13.405   0.9366      ?      ? 
1 1 1   12   30    9 o   9.7562   0.8447   96.533   16.155  101.121   25.757   93.557   20.743   9.9269   1.2974   9.5856   1.0820 0.3412199 1.689314 
1 1 1   12   30   10 o   25.438   0.7128  656.686   36.076  665.227   53.984  649.794   48.493   25.568   1.0557   25.309   0.9580 0.2597313 1.425599 
1 1 1   12   30   11 o   6.9132   1.0370   59.273   15.104   12.402   24.440   88.234   19.211   4.5130   1.7994   9.3134   1.0314 -4.800348 2.074040 
1 1 1   12   30   12 o   19.933   0.5954  394.609   23.312  365.182   29.830  440.775   37.363   19.011   0.7845   20.854   0.8958 -1.842655 1.190795 
1 1 1   12   30   13 o   16.833   0.6139  284.503   20.287  273.986   26.083  300.607   32.276   16.462   0.7922   17.205   0.9380 -0.7434006 1.227793 
1 1 1   12   30   14 o   26.269   0.6237  693.873   31.819  675.190   40.200  725.212   52.064   25.841   0.7778   26.697   0.9751 -0.8561668 1.247331 
1 1 1   12   30   15 o   14.129   0.6662  206.887   18.158  219.414   23.266  187.365   29.044   14.722   0.7902   13.536   1.0729 1.186855 1.332452 
1 1 1   12   30   16 f   15.256   0.6483  235.828   19.259  231.832   24.493  242.300   31.170   15.118   0.8101   15.395   1.0124 -0.2765427 1.296579 
1 1 1   12   30   17 o   10.300   0.7408  105.848   14.939   79.949   19.565  142.060   23.134   8.8143   1.1098   11.786   0.9815 -2.971463 1.481541 
1 1 1   12   30   18 o   9.0534   0.7971   86.425   14.085   98.304   18.945   71.744   21.062   9.8014   0.9665   8.3054   1.2680 1.496013 1.594286 
1 1 1   12   30   19 o   6.5161   1.0277   43.640   13.394   43.640   13.394   0.0000   0.0000   6.5161   1.0277  ?   ?       ?      ? 
1 1 1   12   30   20 o   11.714   0.7234  139.296   16.948  139.296   16.948   0.0000   0.0000   11.714   0.7234  ?   ?       ?      ? 
1 1 1   12   30   21 o   22.464   0.6252  510.804   28.087  510.804   28.087   0.0000   0.0000   22.464   0.6252  ?   ?       ?      ? 
1 1 1   12   30   22 o   5.0370   1.2823   27.731   12.951   27.731   12.951   0.0000   0.0000   5.0370   1.2823  ?   ?       ?      ? 
1 1 1   12   30   23 o   4.4096   1.3244   21.009   12.619   21.009   12.619   0.0000   0.0000   4.4096   1.3244  ?   ?       ?      ? 
1 1 1   12   30   24 o   2.7621   0.8933  -5.8288   9.9915  -2.3560   11.497 -16.5426   20.194   2.5831   1.1394   2.9412   1.3762 -0.3581116 1.786627 
1 1 1   12   30   25 o   10.982   0.7471  126.515   14.125  126.708   16.317  125.940   28.214   11.129   0.7331   10.835   1.3020 0.2937670 1.494186 
1 1 1   12   30   26 o   9.6302   0.8818   97.290   16.147   91.559   19.750  108.840   28.040   9.3102   1.0607   9.9501   1.4090 -0.6399126 1.763650 
1 1 1   12   30   27 o   3.9528   1.1016   3.2839   13.098  -9.9448   15.852   31.746   23.252   2.6942   1.2465   5.2114   1.8166 -2.517229 2.203143 
1 1 1   12   30   28 o   16.374   0.7180  288.034   21.856  294.781   26.691  274.303   38.076   16.856   0.7918   15.893   1.1979 0.9625483 1.435902 
1 1 1   12   30   29 o   3.3607   1.0493  -2.6726   12.379  -8.2066   14.515   12.095   23.710   2.6020   1.1999   4.1195   1.7217 -1.517503 2.098604 
1 1 1   12   30   30 o   7.9743   1.0315   70.746   14.511   65.683   17.027   84.187   27.742   7.7592   1.0972   8.1893   1.7471 -0.4301667 2.063031 
1 1 1   12   30   31 o   5.3826   1.1334   39.018   14.993   53.261   18.608   12.655   25.315   6.6569   1.4395   4.1084   1.7510 2.548446 2.266761 
1 1 1   12   30   32 o   4.0852   1.0034   19.567   11.944   30.285   13.833 -11.8492   23.682   5.0044   1.3507   3.1661   1.4842 1.838388 2.006781 
1 1 1   12   31    0 o   20.684   0.5612  430.584   22.686  425.613   29.061  438.338   36.296   20.552   0.7070   20.816   0.8718 -0.2638817 1.122489 
1 1 1   12   31    1 o   30.211   0.6099  913.245   36.005  878.747   45.856  968.698   58.138   29.507   0.7770   30.914   0.9403 -1.407417 1.219831 
1 1 1   12   31    2 o   18.657   0.5632  352.037   20.607  354.237   26.696  348.793   32.416   18.748   0.7120   18.567   0.8729 0.1809616 1.126481 
1 1 1   12   31    3 o   13.986   0.5872  198.459   16.152  202.085   21.128  193.359   25.055   14.154   0.7463   13.817   0.9067 0.3372107 1.174328 
1 1 1   12   31    4 o   23.689   0.5787  565.862   26.929  560.647   34.879  573.557   42.372   23.577   0.7397   23.802   0.8901 -0.2246056 1.157332 
1 1 1   12   31    5 o   20.595   0.6880  432.080   27.852  421.580   43.298  439.492   36.378   20.351   1.0638   20.839   0.8729 -0.4878654 1.376048 
1 1 1   12   31    6 o   12.191   0.7730  157.077   17.994  128.537   28.444  176.118   23.234   11.193   1.2706   13.189   0.8808 -1.995910 1.546038 
1 1 1   12   31    7 o   8.9132   0.8483   77.920   14.800  100.902   24.029   63.872   18.787   9.9259   1.2104   7.9005   1.1889 2.025404 1.696664 
1 1 1   12   31    8 o   15.216   0.6989  232.856   20.982  250.328   32.922  220.903   27.229   15.676   1.0501   14.757   0.9226 0.9191399 1.397813 
1 1 1   12   31    9 o   18.082   0.7099  337.803   25.085  305.014   38.717  361.526   32.932   17.276   1.1206   18.889   0.8717 -1.612837 1.419714 
1 1 1   12   31   10 o   16.677   0.7186  288.470   23.368  255.602   36.053  312.283   30.687   15.803   1.1407   17.551   0.8742 -1.747954 1.437193 
1 1 1   12   31   11 o   19.825   0.5906  396.472   23.000  389.228   29.726  407.277   36.304   19.623   0.7574   20.027   0.9064 -0.4036446 1.181194 
1 1 1   12   31   12 o   15.684   0.6049  244.064   18.762  210.466   24.458  292.098   29.245   14.404   0.8490   16.965   0.8619 -2.561265 1.209851 
1 1 1   12   31   13 o   22.474   0.6093  515.192   26.624  521.670   34.027  504.966   42.754   22.701   0.7495   22.248   0.9609 0.4531460 1.218586 
1 1 1   12   31   14 o   7.0683   0.9443   53.145   12.807   49.253   17.168   58.028   19.231   6.7787   1.3137   7.3578   1.3568 -0.5791664 1.888613 
1 1 1   12   31   15 o   8.4252   0.8199   73.457   13.644   74.207   18.007   72.446   20.908   8.4981   1.0595   8.3524   1.2516 0.1456470 1.639842 
1 1 1   12   31   16 o   4.0318   1.0394   11.108   11.557   0.1998   15.347   25.397   17.565   3.1541   1.3542   4.9094   1.5771 -1.755394 2.078796 
1 1 1   12   31   17 o   10.958   0.7317  122.520   15.687  118.572   20.062  128.732   25.166   10.762   0.9320   11.154   1.1281 -0.3916912 1.463348 
1 1 1   12   31   18 o   8.9257   0.8060   80.662   14.174   64.723   18.557  102.983   21.960   7.8831   1.1770   9.9684   1.1015 -2.085320 1.612031 
1 1 1   12   31   19 o   8.9528   1.0561   82.992   18.911   82.992   18.911   0.0000   0.0000   8.9528   1.0561  ?   ?       ?      ? 
1 1 1   12   31   20 o   14.680   0.6575  218.592   19.303  218.592   19.303   0.0000   0.0000   14.680   0.6575  ?   ?       ?      ? 
1 1 1   12   31   21 o   8.3621   0.8635   71.788   14.441   71.788   14.441   0.0000   0.0000   8.3621   0.8635  ?   ?       ?      ? 
1 1 1   12   31   22 o   4.4130   1.3294   21.164   12.700   21.164   12.700   0.0000   0.0000   4.4130   1.3294  ?   ?       ?      ? 
1 1 1   12   31   23 o   3.1556   1.2461   6.7953   11.617   6.7953   11.617   0.0000   0.0000   3.1556   1.2461  ?   ?       ?      ? 
1 1 1   12   31   24 o   5.3331   1.0665   30.131   10.830   27.068   12.606   38.762   21.158   4.9223   1.2715   5.7439   1.7126 -0.8215880 2.133027 
1 1 1   12   31   25 o   3.6309   1.0165   3.6567   10.448  -4.2250   12.268   24.467   19.934   2.5489   1.1470   4.7129   1.6786 -2.164017 2.033050 
1 1 1   12   31   26 o   8.0329   0.9571   69.969   14.548   63.624   18.141   81.400   24.350   7.6674   1.1830   8.3985   1.5049 -0.7311673 1.914246 
1 1 1   12   31   27 o   4.9969   1.1208   29.481   14.676   45.831   18.694   3.2177   23.694   6.2203   1.5164   3.7734   1.6508 2.446869 2.241605 
1 1 1   12   31   28 o   8.4224   0.9862   78.430   16.237   69.368   20.505   93.664   26.587   7.8560   1.3050   8.9889   1.4789 -1.132866 1.972358 
1 1 1   12   31   29 o   4.5702   1.1845   24.471   14.864   32.308   18.774   11.304   24.335   5.0995   1.6297   4.0409   1.7194 1.058617 2.368998 
1 1 1   12   31   30 o   3.4020   1.0390  -3.6752   13.426 -18.9550   17.093   20.937   21.694   2.4717   1.1874   4.3323   1.7054 -1.860554 2.078055 
1 1 1   12   32    0 o   22.135   0.5653  488.148   24.485  462.501   31.181  529.399   39.545   21.409   0.7282   22.862   0.8649 -1.453682 1.130619 
1 1 1   12   32    1 o   8.7606   0.7117   79.678   11.925   84.153   15.086   72.227   19.467   9.1197   0.8271   8.4016   1.1585 0.7180481 1.423476 
1 1 1   12   32    2 o   5.4155   0.9732   30.606   10.339   27.584   13.119   35.559   16.798   5.0824   1.2888   5.7486   1.4587 -0.6662011 1.946433 
1 1 1   12   32    3 o   4.0163   0.9930   13.474   9.8405   7.9812   12.613   22.018   15.731   3.3906   1.3101   4.6421   1.4927 -1.251536 1.986054 
1 1 1   12   32    4 o   33.782   0.6470  1160.67   42.466  1168.20   54.123  1148.61   68.495   33.986   0.7963   33.579   1.0199 0.4070663 1.293932 
1 1 1   12   32    5 o   5.8076   1.0629   34.168   12.445   49.693   20.001   24.362   15.896   6.7849   1.5125   4.8303   1.4937 1.954619 2.125757 
1 1 1   12   32    6 o   5.7604   1.0399   32.557   12.579   56.301   19.940   16.865   16.211   7.2521   1.4256   4.2686   1.5144 2.983557 2.079884 
1 1 1   12   32    7 f   12.055   0.7258  146.059   17.197  160.094   27.424  136.964   22.077   12.508   1.0963   11.602   0.9515 0.9060659 1.451600 
1 1 1   12   32    8 o   5.8115   1.1017   34.295   12.966   49.280   21.148   25.270   16.413   6.7203   1.5970   4.9026   1.5180 1.817680 2.203392 
1 1 1   12   32    9 o   9.2767   0.8911   83.548   15.122  139.190   24.978   51.354   18.999   11.653   1.0717   6.9006   1.4239 4.752258 1.782155 
1 1 1   12   32   10 o   4.2565   1.0035   15.216   12.420 -15.7807   21.000   31.890   15.402   3.0883   1.4309   5.4248   1.4075 -2.336486 2.007089 
1 1 1   12   32   11 o   3.8850   1.0129   12.979   10.421   15.065   14.480   10.738   15.011   4.0226   1.4309   3.7473   1.4340 0.2753327 2.025756 
1 1 1   12   32   12 o   5.6877   0.9665   35.202   11.718   50.757   16.202   18.143   16.968   7.0090   1.1558   4.3665   1.5494 2.642445 1.932980 
1 1 1   12   32   13 o   8.5766   0.8050   76.332   13.090   54.883   17.696  102.252   19.453   7.1625   1.2824   9.9907   0.9736 -2.828161 1.610089 
1 1 1   12   32   14 o   5.5551   1.0541   33.743   11.908   32.790   16.000   34.928   17.828   5.4745   1.4415   5.6357   1.5385 -0.1611862 2.108295 
1 1 1   12   32   15 o   6.9010   0.9386   51.241   12.546   53.348   16.682   48.496   19.037   7.1625   1.1645   6.6396   1.4722 0.5228887 1.877110 
1 1 1   12   32   16 o   16.746   0.6226  285.654   20.438  279.397   26.286  295.221   32.501   16.553   0.7940   16.940   0.9593 -0.3871231 1.245285 
1 1 1   12   32   17 o   3.9461   1.0339   9.8509   11.737  -2.7193   15.847   25.125   17.469   3.0442   1.3405   4.8481   1.5744 -1.803894 2.067729 
1 1 1   12   32   18 o   21.627   0.6272  482.752   26.164  489.974   33.079  470.684   42.759   21.923   0.7544   21.332   1.0022 0.5910759 1.254448 
1 1 1   12   32   19 o   12.452   0.8604  159.261   21.428  159.261   21.428   0.0000   0.0000   12.452   0.8604  ?   ?       ?      ? 
1 1 1   12   32   20 o   6.3247   1.0261   41.666   12.979   41.666   12.979   0.0000   0.0000   6.3247   1.0261  ?   ?       ?      ? 
1 1 1   12   32   21 o   6.5497   1.0015   44.751   13.119   44.751   13.119   0.0000   0.0000   6.5497   1.0015  ?   ?       ?      ? 
1 1 1   12   32   22 o   4.1883   1.3113   19.154   12.209   19.154   12.209   0.0000   0.0000   4.1883   1.3113  ?   ?       ?      ? 
1 1 1   12   32   23 o   5.0400   1.3403   28.931   13.744   28.931   13.744   0.0000   0.0000   5.0400   1.3403  ?   ?       ?      ? 
1 1 1   12   32   24 o   6.8869   1.0676   50.587   14.705   50.587   14.705   0.0000   0.0000   6.8869   1.0676  ?   ?       ?      ? 
1 1 1   12   32   25 o   3.3191   0.9794   5.1589   11.085   11.265   13.526  -7.3310   19.346   3.5525   1.3608   3.0857   1.4089 0.4668055 1.958764 
1 1 1   12   32   26 o   2.5489   0.8576 -16.6811   11.887 -16.3484   15.924 -17.0998   17.863   2.4672   1.1745   2.6306   1.2499 -0.1633937 1.715193 
1 1 1   12   32   27 o   5.5774   1.1395   40.938   14.692   53.634   18.643   20.129   23.868   6.7237   1.4304   4.4311   1.7743 2.292554 2.279050 
1 1 1   12   32   28 o   6.9686   1.1517   58.857   15.513   48.728   19.751   75.167   25.064   6.2327   1.5818   7.7045   1.6744 -1.471760 2.303389 
1 1 1   12   33    0 o   20.714   0.6975  433.485   28.896  433.485   28.896   0.0000   0.0000   20.714   0.6975  ?   ?       ?      ? 
1 1 1   12   33    1 o   29.023   0.6038  845.853   34.184  813.499   43.404  898.699   55.472   28.344   0.7657   29.701   0.9338 -1.357441 1.207593 
1 1 1   12   33    2 o   12.001   0.6015  142.020   14.201  123.047   18.192  171.617   22.720   11.011   0.8261   12.992   0.8744 -1.981298 1.202910 
1 1 1   12   33    3 o   15.639   0.5770  250.301   17.584  258.249   22.682  238.328   27.838   15.980   0.7097   15.297   0.9099 0.6834879 1.153945 
1 1 1   12   33    4 o   6.3835   0.8856   44.264   10.831   49.977   14.202   36.323   16.743   6.9873   1.0163   5.7798   1.4507 1.207538 1.771257 
1 1 1   12   33    5 o   3.8320   1.0444   9.8524   11.224   16.344   17.727   5.5078   14.502   4.2896   1.5754   3.3745   1.3717 0.9151142 2.088863 
1 1 1   12   33    6 o   13.531   0.7210  189.730   18.892  178.620   30.276  196.814   24.176   13.158   1.1505   13.904   0.8694 -0.7459564 1.442058 
1 1 1   12   33    7 o   15.360   0.6892  239.053   20.809  254.125   32.994  229.100   26.814   15.730   1.0488   14.989   0.8944 0.7407103 1.378366 
1 1 1   12   33    8 o   7.9826   1.0149   76.289   14.504   44.228   23.708   95.469   18.337   6.3035   1.7944   9.6618   0.9489 -3.358337 2.029861 
1 1 1   12   33    9 o   22.426   0.6861  512.473   30.501  534.917   46.715  495.796   40.269   22.822   1.0235   22.030   0.9140 0.7914848 1.372163 
1 1 1   12   33   10 o   7.8782   1.0025   70.077   14.462   54.458   23.778   79.247   18.220   6.9801   1.7155   8.7763   1.0380 -1.796205 2.005067 
1 1 1   12   33   11 o   15.290   0.5940  237.444   17.983  231.479   23.682  245.568   27.636   15.083   0.7850   15.497   0.8917 -0.4136868 1.187996 
1 1 1   12   33   12 o   4.7720   1.0255   24.037   10.856   17.452   14.953   31.379   15.787   4.2010   1.4572   5.3430   1.4433 -1.141984 2.051007 
1 1 1   12   33   13 o   5.4965   1.0223   33.398   11.379   34.414   15.571   32.233   16.671   5.5918   1.3965   5.4011   1.4933 0.1907125 2.044511 
1 1 1   12   33   14 o   12.177   0.6492  152.546   15.617  153.841   20.612  150.802   23.929   12.264   0.8404   12.090   0.9896 0.1739988 1.298331 
1 1 1   12   33   15 o   16.572   0.6138  283.982   19.867  293.527   25.760  269.968   31.212   16.968   0.7591   16.177   0.9647 0.7903118 1.227548 
1 1 1   12   33   16 o   21.580   0.5990  465.873   25.340  421.873   32.221  537.204   41.025   20.311   0.7932   22.849   0.8977 -2.537931 1.197948 
1 1 1   12   33   17 o   9.9898   0.7350  104.500   14.451  107.590   19.020  100.281   22.227   10.204   0.9319   9.7752   1.1369 0.4291754 1.470042 
1 1 1   12   33   18 o   3.7918   0.9703   7.6119   10.845  -7.8606   14.582   26.758   16.221   2.6750   1.2221   4.9086   1.5074 -2.233589 1.940526 
1 1 1   12   33   19 o   5.3846   1.0735   32.251   12.012   26.969   15.815   39.453   18.465   4.9044   1.4849   5.8648   1.5506 -0.9604311 2.146902 
1 1 1   12   33   20 f   9.2713   0.9829   90.212   18.226   90.212   18.226   0.0000   0.0000   9.2713   0.9829  ?   ?       ?      ? 
1 1 1   12   33   21 o   5.8626   1.2102   38.309   13.719   38.309   13.719   0.0000   0.0000   5.8626   1.2102  ?   ?       ?      ? 
1 1 1   12   33   22 o   3.3477   1.3162   8.7203   12.908   8.7203   12.908   0.0000   0.0000   3.3477   1.3162  ?   ?       ?      ? 
1 1 1   12   33   23 o   3.6933   1.3298   13.813   12.542   13.813   12.542   0.0000   0.0000   3.6933   1.3298  ?   ?       ?      ? 
1 1 1   12   33   24 o   4.4125   1.3928   22.475   13.744   22.475   13.744   0.0000   0.0000   4.4125   1.3928  ?   ?       ?      ? 
1 1 1   12   33   25 o   6.6568   1.0786   52.087   14.184   37.049   18.672   72.603   21.809   5.4684   1.6033   7.8452   1.4432 -2.376867 2.157165 
1 1 1   12   33   26 o   5.2262   1.1443   34.972   13.743   43.417   18.341   24.162   20.752   5.9210   1.5358   4.5313   1.6968 1.389717 2.288653 
1 1 1   12   33   27 o   3.8226   1.0685   12.943   12.949   23.252   17.253  -0.3551   19.595   4.3885   1.5618   3.2568   1.4587 1.131758 2.137086 
1 1 1   12   34    0 o   9.5203   0.7857   92.069   14.961   92.069   14.961   0.0000   0.0000   9.5203   0.7857  ?   ?       ?      ? 
1 1 1   12   34    1 o   22.728   0.5671  516.807   25.206  487.775   32.045  563.916   40.819   21.935   0.7304   23.520   0.8678 -1.584478 1.134268 
1 1 1   12   34    2 o   6.0235   0.9145   38.580   10.346   37.108   12.906   41.227   17.309   5.9027   1.1344   6.1442   1.4346 -0.2414894 1.828925 
1 1 1   12   34    3 o   9.0177   0.6803   80.229   12.041   66.054   15.396  102.555   19.321   8.0307   0.9586   10.005   0.9656 -1.974028 1.360609 
1 1 1   12   34    4 o   12.977   0.5943  172.033   15.157  174.017   19.760  169.198   23.623   13.092   0.7547   12.863   0.9183 0.2290869 1.188608 
1 1 1   12   34    5 o   14.662   0.6912  218.376   19.949  233.329   31.510  208.372   25.772   15.049   1.0469   14.275   0.9027 0.7736645 1.382324 
1 1 1   12   34    6 o   7.4259   0.9607   59.447   13.530   56.824   21.671   61.122   17.321   7.1726   1.5555   7.6791   1.1278 -0.5064487 1.921330 
1 1 1   12   34    7 o   8.7069   0.8569   79.389   14.357   78.125   23.615   80.130   18.083   8.5999   1.3730   8.8140   1.0258 -0.2141447 1.713885 
1 1 1   12   34    8 o   18.807   0.6977  372.055   25.528  322.714   39.280  408.133   33.589   17.629   1.1141   19.985   0.8403 -2.356075 1.395457 
1 1 1   12   34    9 o   9.2766   0.6772   87.400   12.475   75.298   16.653  102.878   18.832   8.5499   0.9739   10.003   0.9413 -1.453506 1.354414 
1 1 1   12   34   10 o   3.3883   0.9161   6.9238   9.3493   15.928   12.870  -3.1363   13.604   3.9823   1.3530   2.7943   1.2356 1.188026 1.832260 
1 1 1   12   34   11 f   6.5414   0.8099   46.564   9.8267   49.831   12.397   41.043   16.119   6.9676   0.8896   6.1151   1.3537 0.8525338 1.619852 
1 1 1   12   34   12 o   3.5180   0.9649   7.9699   10.073   0.7527   14.161   15.363   14.332   3.0412   1.3032   3.9949   1.4233 -0.9537203 1.929780 
1 1 1   12   34   13 o   3.4048   0.9581   6.3695   10.116   13.164   14.219  -0.5953   14.396   3.8187   1.4096   2.9909   1.2979 0.8278129 1.916121 
1 1 1   12   34   14 o   12.277   0.6330  153.571   15.418  141.795   20.306  169.601   23.692   11.740   0.8648   12.814   0.9245 -1.073950 1.265962 
1 1 1   12   34   15 o   18.505   0.5925  348.006   21.620  328.105   27.993  377.423   34.035   17.891   0.7823   19.119   0.8901 -1.228741 1.185025 
1 1 1   12   34   16 o   7.5707   0.8809   64.155   12.519   77.983   16.964   47.617   18.551   8.6496   0.9806   6.4918   1.4638 2.157805 1.761860 
1 1 1   12   34   17 o   2.3626   0.7843 -13.0112   9.4972 -18.5737   13.364  -7.3357   13.499   2.1621   1.0415   2.5632   1.1728 -0.4011581 1.568534 
1 1 1   12   34   18 o   3.2924   0.9616   5.4415   10.284   3.0231   13.994   8.2809   15.163   3.0945   1.3097   3.4903   1.4083 -0.3957200 1.923167 
1 1 1   12   34   19 o   11.033   0.6914  127.024   15.137  117.854   19.961  139.436   23.223   10.589   0.9425   11.476   1.0118 -0.8865051 1.382766 
1 1 1   12   34   20 o   7.4590   0.9319   64.272   13.089   74.447   17.309   50.682   20.003   8.3642   1.0347   6.5537   1.5503 1.810506 1.863894 
1 1 1   12   34   21 o   8.4376   1.0049   75.832   16.957   75.832   16.957   0.0000   0.0000   8.4376   1.0049  ?   ?       ?      ? 
1 1 1   12   34   22 o   9.2474   0.8394   89.838   15.524   89.838   15.524   0.0000   0.0000   9.2474   0.8394  ?   ?       ?      ? 
1 1 1   12   34   23 o   12.728   0.7077  168.237   18.015  168.237   18.015   0.0000   0.0000   12.728   0.7077  ?   ?       ?      ? 
1 1 1   12   34   24 o   3.9480   1.3513   17.664   12.839   17.664   12.839   0.0000   0.0000   3.9480   1.3513  ?   ?       ?      ? 
1 1 1   12   34   25 o   8.3237   1.1721   78.008   19.513   78.008   19.513   0.0000   0.0000   8.3237   1.1721  ?   ?       ?      ? 
1 1 1   12   35    0 o   11.706   0.7144  139.231   16.725  139.231   16.725   0.0000   0.0000   11.706   0.7144  ?   ?       ?      ? 
1 1 1   12   35    1 f   17.924   0.5684  331.765   19.596  343.271   24.812  312.692   31.946   18.395   0.6744   17.453   0.9152 0.9426174 1.136868 
1 1 1   12   35    2 o   8.8501   0.6773   78.835   11.634   73.628   14.579   87.962   19.303   8.4813   0.8595   9.2189   1.0469 -0.7376308 1.354539 
1 1 1   12   35    3 o   20.538   0.5717  436.241   22.758  455.707   29.219  406.223   36.285   21.186   0.6896   19.891   0.9121 1.295261 1.143447 
1 1 1   12   35    4 o   12.398   0.6004  159.675   14.485  169.169   18.808  145.837   22.708   12.895   0.7293   11.901   0.9540 0.9939747 1.200805 
1 1 1   12   35    5 o   14.968   0.5758  229.593   16.934  232.643   22.085  225.241   26.381   15.120   0.7303   14.815   0.8903 0.3047304 1.151548 
1 1 1   12   35    6 o   2.8281   0.8927  -4.2353   10.178  -8.6645   16.339  -1.4270   13.010   2.8446   1.2973   2.8115   1.2268 0.3309894E-01 1.785493 
1 1 1   12   35    7 o   21.125   0.6770  455.137   28.205  491.966   44.360  430.143   36.544   21.792   1.0178   20.459   0.8931 1.333416 1.354090 
1 1 1   12   35    8 o   14.800   0.5714  221.493   16.788  203.245   22.153  246.111   25.731   14.102   0.7855   15.498   0.8301 -1.396413 1.142856 
1 1 1   12   35    9 o   19.695   0.5684  395.988   22.084  390.033   28.854  404.410   34.313   19.553   0.7378   19.837   0.8649 -0.2839298 1.136837 
1 1 1   12   35   10 o   9.7576   0.6603   97.382   12.795   82.929   17.221  115.193   19.117   8.9480   0.9623   10.567   0.9046 -1.619213 1.320695 
1 1 1   12   35   11 o   17.032   0.5295  294.859   17.126  290.895   21.084  302.548   29.361   16.923   0.6229   17.142   0.8564 -0.2181644 1.059011 
1 1 1   12   35   12 o   2.8620   0.8458   1.9432   8.3433   6.8766   11.141  -4.3579   12.590   3.1205   1.2241   2.6034   1.1675 0.5171714 1.691560 
1 1 1   12   35   13 o   3.6006   0.9199   12.013   8.8685   17.209   11.537   4.5081   13.865   4.0078   1.2773   3.1934   1.3241 0.8143725 1.839730 
1 1 1   12   35   14 o   6.3148   0.9063   44.376   11.204   50.868   15.466   37.206   16.252   6.9189   1.1176   5.7107   1.4270 1.208287 1.812580 
1 1 1   12   35   15 o   8.4087   0.7453   75.212   12.467   77.279   16.952   72.778   18.398   8.5634   0.9898   8.2540   1.1145 0.3094015 1.490578 
1 1 1   12   35   16 o   5.4982   0.9665   34.275   10.956   21.979   15.052   48.130   15.978   4.4381   1.4624   6.5583   1.2640 -2.120102 1.932945 
1 1 1   12   35   17 o   6.0208   0.9392   42.183   11.459   57.193   15.821   25.620   16.620   7.3138   1.0816   4.7277   1.5357 2.586100 1.878328 
1 1 1   12   35   18 o   4.0001   0.9951   15.776   10.439   6.6284   14.692   25.103   14.836   3.3333   1.3707   4.6670   1.4429 -1.333738 1.990188 
1 1 1   12   35   19 o   11.708   0.6636  144.043   15.367  137.072   20.099  153.851   23.841   11.410   0.8808   12.007   0.9928 -0.5968781 1.327188 
1 1 1   12   35   20 o   9.9166   0.7301  106.697   14.200  109.521   18.566  102.717   22.041   10.154   0.9142   9.6789   1.1386 0.4753695 1.460227 
1 1 1   12   35   21 f   12.466   0.8417  164.029   20.985  164.029   20.985   0.0000   0.0000   12.466   0.8417  ?   ?       ?      ? 
1 1 1   12   35   22 o   6.9927   0.9996   53.118   13.979   53.118   13.979   0.0000   0.0000   6.9927   0.9996  ?   ?       ?      ? 
1 1 1   12   35   23 o   12.954   0.6893  175.143   17.858  175.143   17.858   0.0000   0.0000   12.954   0.6893  ?   ?       ?      ? 
1 1 1   12   36    0 o   10.088   0.8096  104.229   16.334  104.229   16.334   0.0000   0.0000   10.088   0.8096  ?   ?       ?      ? 
1 1 1   12   36    1 o   16.546   0.5757  280.005   18.599  278.056   23.834  283.040   29.743   16.515   0.7216   16.577   0.8971 -0.6134987E-01 1.151327 
1 1 1   12   36    2 o   10.650   0.6559  117.670   13.715  120.369   17.916  113.850   21.316   10.832   0.8270   10.467   1.0183 0.3652363 1.311774 
1 1 1   12   36    3 f   8.0871   0.7587   67.513   12.158   56.008   16.350   81.743   18.184   7.3104   1.1183   8.8639   1.0257 -1.553492 1.517465 
1 1 1   12   36    4 o   18.157   0.5879  337.905   21.246  331.473   28.565  345.869   31.784   17.985   0.7941   18.329   0.8670 -0.3439999 1.175745 
1 1 1   12   36    5 o   5.5212   1.0425   33.381   11.851   44.110   17.925   25.049   15.796   6.2687   1.4573   4.7737   1.4911 1.495073 2.084981 
1 1 1   12   36    6 o   10.406   0.7569  112.397   15.449  118.546   24.596  108.390   19.854   10.597   1.1605   10.214   0.9719 0.3835106 1.513737 
1 1 1   12   36    7 o   5.9561   1.0136   36.404   12.021   59.836   19.863   22.861   15.100   7.3360   1.4049   4.5763   1.4615 2.759755 2.027280 
1 1 1   12   36    8 o   4.4688   0.9960   21.853   9.9507   22.575   13.969   21.110   14.178   4.5291   1.4002   4.4085   1.4170 0.1205888 1.992096 
1 1 1   12   36    9 o   14.451   0.5792  215.002   16.629  211.830   22.204  219.053   25.095   14.354   0.7734   14.548   0.8625 -0.1943121 1.158482 
1 1 1   12   36   10 o   5.5912   0.9400   35.350   10.397   39.861   14.625   30.740   14.785   5.9822   1.2621   5.2002   1.3934 0.7819686 1.879991 
1 1 1   12   36   11 o   7.2574   0.6878   54.174   9.8333   48.740   12.646   62.486   15.640   6.8237   0.9266   7.6912   1.0167 -0.8675761 1.375611 
1 1 1   12   36   12 o   2.8676   0.8100  -1.0414   8.0474 -13.4199   10.813   14.328   12.049   2.0009   0.9568   3.7342   1.3073 -1.733238 1.620050 
1 1 1   12   36   13 o   3.8754   0.9425   15.502   8.7409   13.421   11.402   18.468   13.612   3.6263   1.2717   4.1244   1.3915 -0.4981315 1.885018 
1 1 1   12   36   14 o   6.6691   0.8049   49.730   10.017   53.613   12.811   43.621   16.069   7.1523   0.8956   6.1860   1.3378 0.9663191 1.609888 
1 1 1   12   36   15 o   4.0221   0.9525   17.819   9.0218   19.663   11.606   15.004   14.342   4.1835   1.2732   3.8608   1.4172 0.3227332 1.905070 
1 1 1   12   36   16 o   4.0615   0.9775   17.429   10.042   25.848   14.017   8.5526   14.393   4.7122   1.3913   3.4108   1.3735 1.301421 1.955098 
1 1 1   12   36   17 o   7.0674   0.8366   55.432   11.556   50.700   15.868   60.773   16.861   6.6818   1.2329   7.4531   1.1311 -0.7713361 1.673139 
1 1 1   12   36   18 o   6.4493   0.9393   48.280   11.699   45.378   16.052   51.569   17.087   6.2385   1.3273   6.6601   1.3294 -0.4215837 1.878553 
1 1 1   12   36   19 o   3.0400   0.8930   2.2475   9.6865   12.882   13.459  -9.1790   13.951   3.6004   1.3626   2.4795   1.1547 1.120896 1.786084 
1 1 1   12   36   20 o   4.9398   1.0457   30.269   11.132   31.258   14.965   29.043   16.657   5.0534   1.4212   4.8262   1.5344 0.2272177 2.091420 
1 1 1   12   37    0 o   11.069   0.7846  126.108   17.371  126.108   17.371   0.0000   0.0000   11.069   0.7846  ?   ?       ?      ? 
1 1 1   12   37    1 o   7.3318   0.9775   56.229   14.334   56.229   14.334   0.0000   0.0000   7.3318   0.9775  ?   ?       ?      ? 
1 1 1   12   37    2 o   6.1701   0.9219   45.381   11.123   58.375   14.488   26.729   17.358   7.4692   0.9698   4.8710   1.5682 2.598191 1.843819 
1 1 1   12   37    3 o   4.2685   1.1095   18.041   12.179   19.300   19.774   17.272   15.460   4.4176   1.6559   4.1194   1.4771 0.2982168 2.219011 
1 1 1   12   37    4 o   15.293   0.6041  245.215   18.236  262.386   24.509  223.918   27.295   15.953   0.7682   14.633   0.9327 1.319726 1.208271 
1 1 1   12   37    5 o   3.3655   0.9696   4.6298   10.466   14.433   16.175  -2.4290   13.726   3.9393   1.4931   2.7917   1.2375 1.147514 1.939213 
1 1 1   12   37    6 o   12.797   0.7605  170.735   18.574  186.743   31.870  162.500   22.858   13.136   1.2131   12.458   0.9174 0.6778240 1.520946 
1 1 1   12   37    7 o   6.9489   0.8904   53.460   11.841   74.716   17.404   35.143   16.156   8.3907   1.0371   5.5071   1.4477 2.883639 1.780894 
1 1 1   12   37    8 o   12.078   0.6285  153.401   15.077  169.104   21.005  136.714   21.655   12.757   0.8233   11.400   0.9498 1.357356 1.256947 
1 1 1   12   37    9 o   4.6115   0.9755   24.516   10.379   12.776   15.779   33.470   13.779   3.7930   1.4654   5.4300   1.2882 -1.636975 1.951083 
1 1 1   12   37   10 o   3.8630   1.0024   13.688   10.100   21.064   15.995   8.7972   13.024   4.3698   1.5076   3.3563   1.3213 1.013449 2.004703 
1 1 1   12   37   11 o   5.3310   0.9335   32.546   10.025   25.349   13.933   40.271   14.434   4.6911   1.3877   5.9709   1.2489 -1.279806 1.866952 
1 1 1   12   37   12 o   3.1258   0.9092   2.9751   9.5076   13.003   14.316  -4.9371   12.717   3.7042   1.4045   2.5474   1.1550 1.156852 1.818407 
1 1 1   12   37   13 o   9.7485   0.6486  100.781   12.614  101.701   17.297   99.736   18.435   9.8174   0.8809   9.6795   0.9523 0.1379118 1.297259 
1 1 1   12   37   14 o   7.0557   0.7121   52.630   9.9228   47.873   12.859   59.631   15.601   6.6910   0.9609   7.4204   1.0512 -0.7294202 1.424226 
1 1 1   12   37   15 f   12.928   0.5506  171.752   13.721  163.181   17.079  187.351   23.041   12.550   0.6804   13.305   0.8659 -0.7548532 1.101229 
1 1 1   12   37   16 o   4.4770   0.7458   17.142   8.6235  -4.0342   11.311   46.539   13.327   2.4071   1.0905   6.5470   1.0178 -4.139876 1.491678 
1 1 1   12   37   17 o   7.4509   0.8317   63.688   11.871   71.227   16.187   54.915   17.462   8.0845   1.0011   6.8173   1.3284 1.267126 1.663428 
1 1 1   12   38    0 o   10.718   0.8181  119.427   17.536  119.427   17.536   0.0000   0.0000   10.718   0.8181  ?   ?       ?      ? 
1 1 1   12   38    1 o   4.7239   1.3026   25.392   12.704   25.392   12.704   0.0000   0.0000   4.7239   1.3026  ?   ?       ?      ? 
1 1 1   12   38    2 o   10.648   0.6422  118.283   13.379  115.611   17.157  122.427   21.370   10.545   0.8135   10.751   0.9939 -0.2056789 1.284412 
1 1 1   12   38    3 o   10.748   0.6644  125.353   13.721  140.107   17.891  104.280   21.381   11.629   0.7692   9.8659   1.0836 1.763579 1.328852 
1 1 1   12   38    4 o   4.2636   1.0274   19.885   10.508   17.326   14.404   22.796   15.362   4.0413   1.4282   4.4859   1.4774 -0.4446859 2.054867 
1 1 1   12   38    5 o   2.5419   0.8290  -7.9897   9.6797  -7.9815   14.908  -7.9956   12.727   2.6580   1.2222   2.4259   1.1204 0.2321157 1.658015 
1 1 1   12   38    6 o   5.8642   1.1478   43.931   13.613   32.321   26.231   48.210   15.926   5.2000   1.9154   6.5283   1.2654 -1.328274 2.295623 
1 1 1   12   38    7 o   8.9268   0.7375   86.102   13.042   74.521   18.650   97.187   18.246   8.2850   1.1255   9.5686   0.9534 -1.283650 1.475053 
1 1 1   12   38    8 o   7.2841   0.8099   58.047   11.776   56.468   17.008   59.501   16.320   7.1661   1.1867   7.4022   1.1024 -0.2360616 1.619709 
1 1 1   12   38    9 o   8.7550   0.7137   82.393   12.422   93.846   17.838   71.612   17.308   9.3801   0.9509   8.1299   1.0645 1.250181 1.427304 
1 1 1   12   38   10 o   4.0657   0.9926   15.764   10.187   29.589   16.141   6.6121   13.133   4.9534   1.5002   3.1780   1.3001 1.775405 1.985138 
1 1 1   12   38   11 o   7.3641   0.7304   59.239   10.640   64.908   14.587   52.793   15.554   7.7947   0.9357   6.9335   1.1217 0.8611689 1.460714 
1 1 1   12   38   12 f   13.242   0.5693  182.763   14.929  171.959   19.567  197.813   23.094   12.811   0.7637   13.672   0.8446 -0.8601456 1.138637 
1 1 1   12   38   13 o   3.4730   0.9308   11.651   9.1366   6.0658   13.867   15.935   12.146   3.1674   1.3197   3.7787   1.3132 -0.6113107 1.861695 
1 1 1   12   38   14 o   11.505   0.6167  142.962   13.991  153.500   18.814  129.923   20.927   12.059   0.7801   10.951   0.9555 1.107997 1.233492 
1 1 1   12   39    0 o   7.9363   0.9070   66.857   14.396   66.857   14.396   0.0000   0.0000   7.9363   0.9070  ?   ?       ?      ? 
1 1 1   12   39    1 o   7.5210   0.9686   60.558   14.570   60.558   14.570   0.0000   0.0000   7.5210   0.9686  ?   ?       ?      ? 
1 1 1   12   39    2 f   4.5629   1.0207   24.549   10.360   24.828   13.516   24.152   16.133   4.5971   1.3684   4.5287   1.5149 0.6832886E-01 2.041386 
1 1 1   12   39    3 o   4.9065   0.8121   21.241   10.431  -5.6798   13.841   56.635   15.871   2.6143   1.1929   7.1987   1.1023 -4.584354 1.624236 
1 1 1   12   39    4 o   12.350   0.6179  160.530   15.095  154.890   19.802  168.354   23.324   12.137   0.8158   12.563   0.9283 -0.4262123 1.235780 
1 1 1   12   39    5 o   8.3194   0.7691   75.752   12.748   68.405   17.963   83.205   18.093   7.8775   1.1402   8.7614   1.0325 -0.8839111 1.538217 
1 1 1   12   39    6 o   6.2931   0.9649   46.356   11.792   54.605   17.479   39.464   15.976   6.8430   1.3250   5.7433   1.4029 1.099691 1.929714 
1 1 1   12   39    7 o   5.8648   0.8639   39.789   11.185   73.287   16.287   9.8954   15.386   8.2299   0.9895   3.4997   1.4164 4.730122 1.727771 
1 1 1   12   39    8 o   10.278   0.6643  114.077   13.611  120.195   18.914  107.507   19.601   10.601   0.8921   9.9554   0.9845 0.6454020 1.328532 
1 1 1   12   39    9 o   3.6984   0.9804   14.221   9.7452   16.271   14.712   12.618   13.008   3.8609   1.4321   3.5360   1.3393 0.3248260 1.960719 
1 1 1   12   39   10 o   7.4837   0.8091   62.488   12.053   65.503   18.082   60.077   16.168   7.6145   1.1873   7.3528   1.0995 0.2617617 1.618185 
1 1 1   12   40    0 o   2.7123   1.1120   4.4397   9.6347   4.4397   9.6347   0.0000   0.0000   2.7123   1.1120  ?   ?       ?      ? 
1 1 1   12   40    1 o   2.6391   1.1498   0.6407   11.386   0.6407   11.386   0.0000   0.0000   2.6391   1.1498  ?   ?       ?      ? 
1 1 1   12   40    2 f   13.952   0.6038  210.462   16.291  220.583   20.931  194.910   25.946   14.509   0.7213   13.395   0.9685 1.113947 1.207622 
1 1 1   13    0    0 o   38.334   0.8134  1475.72   62.228  1440.87   87.289  1511.73   88.735   37.872   1.1549   38.796   1.1459 -0.000000 0.000000 
1 1 1   13    0    1 o   23.170   0.6977  540.085   32.145  499.084   44.842  583.422   46.102   22.257   1.0122   24.083   0.9606 -0.000000 0.000000 
1 1 1   13    0    2 o   44.934   0.8992  2030.89   80.519  2154.55  113.369  1905.01  114.379   46.327   1.2255   43.542   1.3162 -0.000000 0.000000 
1 1 1   13    0    3 o   9.9848   0.7931  104.077   15.199   97.649   22.306  109.650   20.767   9.6556   1.2059   10.314   1.0303 -0.000000 0.000000 
1 1 1   13    0    4 o   27.879   0.7393  782.117   41.047  808.508   57.510  754.712   58.604   28.365   1.0167   27.393   1.0734 -0.000000 0.000000 
1 1 1   13    0    5 o   4.9930   1.2845   33.134   11.908   37.992   17.276   28.736   16.435   5.4514   1.7871   4.5347   1.8456 -0.000000 0.000000 
1 1 1   13    0    6 o   67.336   1.1800  4554.01  158.678  4587.74  223.632  4519.80  225.185   67.590   1.6566   67.082   1.6808 -0.000000 0.000000 
1 1 1   13    0    7 f   55.345   1.0287  3074.92  113.674  3003.19  160.261  3147.55  161.264   54.692   1.4675   55.997   1.4421 -0.000000 0.000000 
1 1 1   13    0    8 o   25.491   1.0280  653.490   52.215  653.490   52.215   0.0000   0.0000   25.491   1.0280   25.491   1.0280 -0.000000 0.000000 
1 1 1   13    0    9 o   66.602   1.6554  4453.13  220.198  4453.13  220.198   0.0000   0.0000   66.602   1.6554   66.602   1.6554 -0.000000 0.000000 
1 1 1   13    0   10 o   35.323   1.1427  1252.83   80.537  1252.83   80.537   0.0000   0.0000   35.323   1.1427   35.323   1.1427 -0.000000 0.000000 
1 1 1   13    0   11 o  125.653   2.8335 15905.72  711.263 15905.72  711.263   0.0000   0.0000  125.653   2.8335  125.653   2.8335 -0.000000 0.000000 
1 1 1   13    0   12 o   10.013   1.2312  104.828   23.657  104.828   23.657   0.0000   0.0000   10.013   1.2312   10.013   1.2312 -0.000000 0.000000 
1 1 1   13    0   13 o   39.469   1.2166  1563.93   95.829   0.0000   0.0000  1563.93   95.829   39.469   1.2166   39.469   1.2166 -0.000000 0.000000 
1 1 1   13    0   14 o   2.3039   1.5090  -2.6060   17.288   0.0000   0.0000  -2.6060   17.288   2.3039   1.5090   2.3039   1.5090 -0.000000 0.000000 
1 1 1   13    0   15 o   30.851   1.1107  956.487   68.333   0.0000   0.0000  956.487   68.333   30.851   1.1107   30.851   1.1107 -0.000000 0.000000 
1 1 1   13    0   16 o   28.658   1.1347  826.024   64.802   0.0000   0.0000  826.024   64.802   28.658   1.1347   28.658   1.1347 -0.000000 0.000000 
1 1 1   13    0   17 o   25.071   0.7667  631.573   38.242  597.646   52.834  668.905   55.423   24.360   1.0894   25.781   1.0791 -0.000000 0.000000 
1 1 1   13    0   18 o   38.470   0.8562  1486.61   65.617  1376.71   91.919  1600.81   93.700   37.011   1.2450   39.929   1.1757 -0.000000 0.000000 
1 1 1   13    0   19 o   29.851   0.8016  897.111   47.598  827.218   67.069  968.035   67.561   28.667   1.1743   31.035   1.0915 -0.000000 0.000000 
1 1 1   13    0   20 o   9.2251   1.3793  100.225   21.278   61.581   29.766  140.607   30.429   6.8373   2.4007   11.613   1.3588 -0.000000 0.000000 
1 1 1   13    0   21 o   18.183   0.8174  335.284   29.444  339.793   41.402  330.669   41.882   18.311   1.1407   18.054   1.1712 -0.000000 0.000000 
1 1 1   13    0   22 o   21.252   0.8074  456.636   34.071  436.805   47.930  476.894   48.441   20.777   1.1617   21.726   1.1216 -0.000000 0.000000 
1 1 1   13    0   23 o   19.864   0.8043  399.515   31.709  398.794   45.212  400.212   44.484   19.844   1.1480   19.884   1.1268 -0.000000 0.000000 
1 1 1   13    0   24 o   12.733   0.9424  168.712   23.117  147.193   32.617  190.431   32.769   11.854   1.4312   13.613   1.2265 -0.000000 0.000000 
1 1 1   13    0   25 o   3.9062   1.4609   17.905   17.338   36.275   24.550  -0.3752   24.489   4.9649   2.2698   2.8476   1.8397 -0.000000 0.000000 
1 1 1   13    0   26 o   48.058   0.9569  2328.65   91.803  2342.61  130.060  2314.80  129.598   48.202   1.3515   47.913   1.3549 -0.000000 0.000000 
1 1 1   13    0   27 o   16.336   0.8346  272.598   26.900  284.464   37.692  260.280   38.403   16.716   1.1396   15.957   1.2197 -0.000000 0.000000 
1 1 1   13    0   28 o   37.979   1.2086  1454.49   91.594   0.0000   0.0000  1454.49   91.594   37.979   1.2086   37.979   1.2086 -0.000000 0.000000 
1 1 1   13    0   29 o   7.4992   1.4797   69.734   19.394   81.484   27.030   57.269   27.841   8.4579   1.8209   6.5406   2.3329 -0.000000 0.000000 
1 1 1   13    0   30 o   18.932   0.8065  364.190   30.270  361.552   43.317  366.708   42.316   18.859   1.1584   19.004   1.1223 -0.000000 0.000000 
1 1 1   13    0   31 o   16.572   0.8273  280.586   27.102  284.630   38.291  276.527   38.364   16.696   1.1595   16.447   1.1802 -0.000000 0.000000 
1 1 1   13    0   32 o   2.2529   1.0905 -19.5996   16.222  -1.3438   22.253 -40.3028   23.698   2.6660   1.7340   1.8398   1.3229 -0.000000 0.000000 
1 1 1   13    0   33 o   28.184   0.7901  803.304   44.363  830.825   63.249  776.653   62.241   28.664   1.1070   27.703   1.1276 -0.000000 0.000000 
1 1 1   13    0   34 o   14.698   0.8697  222.378   25.145  221.423   35.947  223.294   35.187   14.660   1.2467   14.735   1.2129 -0.000000 0.000000 
1 1 1   13    0   35 o   12.444   1.3712  162.141   33.070  162.141   33.070   0.0000   0.0000   12.444   1.3712   12.444   1.3712 -0.000000 0.000000 
1 1 1   13    0   36 o   8.8393   2.0543   91.360   31.586   91.360   31.586   0.0000   0.0000   8.8393   2.0543   8.8393   2.0543 -0.000000 0.000000 
1 1 1   13    0   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   38 o   17.240   1.1868  304.880   40.478   0.0000   0.0000  304.880   40.478   17.240   1.1868   17.240   1.1868 -0.000000 0.000000 
1 1 1   13    0   39 o   4.5076   2.3308   31.372   27.043   0.0000   0.0000   31.372   27.043   4.5076   2.3308   4.5076   2.3308 -0.000000 0.000000 
1 1 1   13    0   40 o   13.531   0.9318  191.831   24.668  191.130   34.899  192.531   34.874   13.504   1.3212   13.558   1.3145 -0.000000 0.000000 
1 1 1   13    0   41 o   8.5250   1.4052   91.473   20.329   60.467   29.736  118.678   27.854   6.5422   2.4404   10.508   1.3939 -0.000000 0.000000 
1 1 1   13    0   42 o   25.307   0.7953  658.446   39.965  616.456   57.166  698.591   55.895   24.484   1.1736   26.131   1.0736 -0.000000 0.000000 
1 1 1   13    0   43 o   3.6264   1.3863   11.097   17.233   38.149   24.548 -15.1934   24.200   4.9364   2.2690   2.3165   1.5934 -0.000000 0.000000 
1 1 1   13    0   44 o   7.9635   2.0103   78.323   27.690   78.323   27.690   0.0000   0.0000   7.9635   2.0103   7.9635   2.0103 -0.000000 0.000000 
1 1 1   13    0   45 o   15.273   0.8537  239.959   25.893  239.959   25.893   0.0000   0.0000   15.273   0.8537   15.273   0.8537 -0.000000 0.000000 
1 1 1   13    0   46 o   5.0129   1.9043   36.458   17.943   36.458   17.943   0.0000   0.0000   5.0129   1.9043   5.0129   1.9043 -0.000000 0.000000 
1 1 1   13    0   47 o   3.9895   1.9223   26.267   17.785   26.267   17.785   0.0000   0.0000   3.9895   1.9223   3.9895   1.9223 -0.000000 0.000000 
1 1 1   13    0   48 o   6.6685   1.7341   56.815   19.985   56.815   19.985   0.0000   0.0000   6.6685   1.7341   6.6685   1.7341 -0.000000 0.000000 
1 1 1   13    1    0 o   37.325   0.5656  1395.55   42.216  1418.12   59.779  1373.09   59.627   37.626   0.7944   37.023   0.8053 0.6030197 1.131140 
1 1 1   13    1    1 o   35.184   0.5558  1240.18   39.092  1278.37   55.252  1201.89   55.317   35.727   0.7733   34.640   0.7984 1.086975 1.111505 
1 1 1   13    1    2 o   20.601   0.4863  424.751   20.020  449.860   28.592  400.597   28.043   21.198   0.6744   20.003   0.7010 1.195196 0.9726907 
1 1 1   13    1    3 o   29.300   0.5247  859.665   30.744  873.453   43.401  845.776   43.558   29.537   0.7347   29.064   0.7493 0.4724178 1.049416 
1 1 1   13    1    4 o   25.641   0.5077  658.494   26.016  627.837   36.778  689.199   36.807   25.043   0.7343   26.240   0.7014 -1.196516 1.015431 
1 1 1   13    1    5 o   30.061   0.5329  904.614   32.037  900.179   45.364  909.027   45.249   29.987   0.7564   30.134   0.7508 -0.1472626 1.065755 
1 1 1   13    1    6 o   15.583   0.4947  243.055   15.406  243.343   21.399  242.744   22.197   15.593   0.6862   15.573   0.7127 0.1971436E-01 0.9893124 
1 1 1   13    1    7 o   19.517   0.6002  381.353   22.194  381.259   27.317  381.534   38.069   19.518   0.6998   19.517   0.9753 0.6923676E-03 1.200375 
1 1 1   13    1    8 o   75.894   1.2936  5791.38  196.334  5716.40  277.642  5866.39  277.676   75.400   1.8411   76.388   1.8175 -0.9881516 2.587120 
1 1 1   13    1    9 o   71.611   1.2359  5151.89  176.996  5087.39  250.313  5216.39  250.306   71.161   1.7588   72.062   1.7368 -0.9006958 2.471767 
1 1 1   13    1   10 o   37.150   0.8224  1383.24   61.082  1427.69   86.381  1338.79   86.385   37.749   1.1442   36.552   1.1817 1.196587 1.644824 
1 1 1   13    1   11 f   42.337   0.8761  1796.56   74.177  1770.56  104.869  1822.58  104.937   42.030   1.2475   42.644   1.2304 -0.6143417 1.752195 
1 1 1   13    1   12 o   41.687   0.8711  1742.38   72.567  1822.30  102.651  1662.54  102.599   42.645   1.2035   40.729   1.2595 1.916222 1.742116 
1 1 1   13    1   13 o   38.316   0.8447  1471.24   64.720  1501.56   91.602  1441.02   91.455   38.711   1.1832   37.921   1.2059 0.7898979 1.689377 
1 1 1   13    1   14 o   76.735   1.3118  5921.62  201.311  5846.55  284.574  5996.83  284.820   76.246   1.8662   77.225   1.8441 -0.9788361 2.623596 
1 1 1   13    1   15 o   18.372   0.7656  337.087   28.082  318.023   38.399  359.007   41.174   17.815   1.0777   18.928   1.0877 -1.112778 1.531153 
1 1 1   13    1   16 o   35.231   0.8318  1245.00   58.554  1307.14   82.792  1182.82   82.824   36.114   1.1463   34.349   1.2056 1.764412 1.663572 
1 1 1   13    1   17 o   44.471   0.6432  1980.88   57.207  1963.20   80.891  1998.56   80.916   44.273   0.9136   44.670   0.9057 -0.3974533 1.286426 
1 1 1   13    1   18 o   48.771   0.6767  2383.56   65.996  2421.77   93.302  2345.31   93.364   49.163   0.9489   48.380   0.9649 0.7839127 1.353312 
1 1 1   13    1   19 o   31.564   0.5705  997.758   36.012  978.164   50.749  1017.63   51.111   31.252   0.8119   31.876   0.8017 -0.6248798 1.141042 
1 1 1   13    1   20 o   29.581   0.5638  876.420   33.351  859.306   46.963  893.833   47.371   29.290   0.8017   29.873   0.7929 -0.5831909 1.127553 
1 1 1   13    1   21 o   11.904   0.6740  142.361   16.004  153.686   22.580  130.925   22.688   12.382   0.9118   11.426   0.9928 0.9561558 1.347962 
1 1 1   13    1   22 o   17.579   0.5700  309.772   20.039  307.281   28.315  312.271   28.364   17.508   0.8086   17.650   0.8035 -0.1418495 1.139978 
1 1 1   13    1   23 o   13.479   0.6312  182.223   17.011  175.702   23.822  189.008   24.301   13.233   0.9001   13.726   0.8852 -0.4926929 1.262463 
1 1 1   13    1   24 o   38.745   0.6088  1507.06   47.145  1444.79   66.552  1569.79   66.794   37.939   0.8771   39.551   0.8444 -1.612629 1.217501 
1 1 1   13    1   25 o   3.8310   1.0676   8.0115   12.190   3.0028   17.542   12.689   16.953   3.5725   1.4860   4.0895   1.5332 -0.5170014 2.135175 
1 1 1   13    1   26 o   28.638   0.5558  823.372   31.827  842.031   45.187  805.003   44.836   28.960   0.7802   28.315   0.7917 0.6455956 1.111527 
1 1 1   13    1   27 o   9.3990   0.7749   89.819   14.352   72.067   20.240  107.773   20.355   8.4495   1.1977   10.349   0.9835 -1.899071 1.549738 
1 1 1   13    1   28 o   17.958   0.5607  324.011   20.135  322.189   28.702  325.776   28.254   17.907   0.8014   18.008   0.7845 -0.1011696 1.121469 
1 1 1   13    1   29 o   16.195   0.7244  270.262   21.796  248.798   37.940  280.836   26.629   15.677   1.2100   16.714   0.7966 -1.036591 1.448727 
1 1 1   13    1   30 o   4.9294   1.0915   23.913   12.253   16.126   17.035   32.261   17.637   4.3145   1.5501   5.5442   1.5371 -1.229735 2.183038 
1 1 1   13    1   31 o   21.836   0.5486  479.555   23.954  472.679   33.495  486.752   34.269   21.676   0.7726   21.995   0.7790 -0.3192234 1.097187 
1 1 1   13    1   32 o   23.053   0.5486  534.902   25.287  520.631   35.718  549.242   35.806   22.743   0.7853   23.363   0.7663 -0.6201782 1.097188 
1 1 1   13    1   33 o   17.293   0.5767  301.310   19.934  289.090   28.112  313.668   28.271   16.938   0.8298   17.648   0.8010 -0.7099209 1.153333 
1 1 1   13    1   34 o   19.872   0.6846  397.645   25.598  394.633   31.241  403.797   44.651   19.794   0.7891   19.951   1.1190 -0.1565094 1.369297 
1 1 1   13    1   35 o   10.586   1.0261  115.233   21.664  105.386   30.597  125.132   30.677   10.120   1.5117   11.052   1.3878 -0.9318790 2.052116 
1 1 1   13    1   36 o   17.042   0.8341  296.539   28.310  265.036   39.939  328.354   40.135   16.114   1.2392   17.970   1.1167 -1.856117 1.668156 
1 1 1   13    1   37 o   15.743   0.8367  250.541   26.344   0.0000   0.0000  250.541   26.344  ?   ?    15.743   0.8367      ?      ? 
1 1 1   13    1   38 o   9.4597   1.1743   95.295   21.569   80.828   30.251  110.253   30.760   8.6111   1.8138   10.308   1.4920 -1.697308 2.348622 
1 1 1   13    1   39 o   13.298   0.9013  182.756   23.911  190.822   33.192  174.055   34.474   13.621   1.2184   12.975   1.3285 0.6460915 1.802592 
1 1 1   13    1   40 o   5.4890   1.1587   33.565   15.204   48.158   19.168   8.8087   24.967   6.6510   1.4792   4.3270   1.7839 2.324027 2.317453 
1 1 1   13    1   41 o   6.0854   1.1049   40.998   13.610   34.806   19.467   46.919   19.036   5.6290   1.6333   6.5417   1.4885 -0.9126754 2.209806 
1 1 1   13    1   42 o   9.3872   0.7792   92.086   14.329  115.194   20.583   70.360   19.959   10.576   0.9731   8.1985   1.2172 2.377424 1.558398 
1 1 1   13    1   43 o   10.398   0.7150  112.052   14.869  110.278   20.993  113.838   21.062   10.314   1.0178   10.483   1.0045 -0.1699123 1.430011 
1 1 1   13    1   44 o   15.043   0.8614  240.700   25.832  261.855   36.557  219.601   36.508   15.745   1.1609   14.342   1.2728 1.403199 1.722737 
1 1 1   13    1   45 o   9.9215   0.7474  104.934   14.593   83.654   20.436  127.076   20.846   8.8331   1.1568   11.010   0.9467 -2.176805 1.494777 
1 1 1   13    1   46 o   6.0866   1.0721   43.752   13.044   39.436   18.742   47.806   18.165   5.7553   1.5801   6.4178   1.4495 -0.6625552 2.144233 
1 1 1   13    1   47 o   7.4323   0.9152   63.284   13.096   51.880   18.724   74.206   18.324   6.6142   1.4550   8.2504   1.1105 -1.636205 1.830337 
1 1 1   13    1   48 o   7.4816   1.0057   68.108   14.473   44.171   20.515   91.823   20.420   5.8593   1.6697   9.1040   1.1215 -3.244714 2.011360 
1 1 1   13    2    0 f   24.137   0.4894  583.570   23.604  614.310   33.449  553.076   33.315   24.771   0.6752   23.503   0.7087 1.268366 0.9788581 
1 1 1   13    2    1 o   43.575   0.6164  1902.44   53.712  1937.49   75.937  1867.33   75.983   43.977   0.8634   43.172   0.8800 0.8051109 1.232806 
1 1 1   13    2    2 o   54.613   0.7119  2989.42   77.761  2978.90  109.788  3000.01  110.155   54.516   1.0069   54.709   1.0067 -0.1928215 1.423867 
1 1 1   13    2    3 o   16.242   0.4872  264.065   15.827  262.069   22.276  266.101   22.490   16.180   0.6884   16.304   0.6897 -0.1239624 0.9744259 
1 1 1   13    2    4 o   21.534   0.4931  464.218   21.228  481.108   30.101  447.506   29.943   21.924   0.6865   21.144   0.7081 0.7800865 0.9862075 
1 1 1   13    2    5 o   57.118   0.7381  3269.44   84.297  3356.55  119.313  3182.60  119.115   57.880   1.0307   56.357   1.0568 1.522526 1.476196 
1 1 1   13    2    6 o  102.056   1.1710 10469.43  238.886 10071.40  337.871 10867.29  337.800  100.106   1.6876  104.006   1.6239 -3.899345 2.342019 
1 1 1   13    2    7 f   66.071   1.0117  4406.24  125.807  4458.03  154.299  4303.53  217.291   66.693   1.1568   65.449   1.6600 1.244286 2.023315 
1 1 1   13    2    8 o   95.325   1.5659  9158.82  298.488  9361.47  422.150  8956.21  422.101   96.388   2.1898   94.263   2.2390 2.125603 3.131830 
1 1 1   13    2    9 o   79.762   1.3466  6396.19  214.810  6437.53  303.771  6354.85  303.803   80.021   1.8981   79.502   1.9107 0.5183487 2.693194 
1 1 1   13    2   10 o   33.898   0.7917  1151.17   53.675  1151.47   75.901  1150.88   75.913   33.902   1.1194   33.893   1.1199 0.8640289E-02 1.583426 
1 1 1   13    2   11 o   13.166   0.7409  173.633   19.506  176.556   27.564  170.700   27.608   13.277   1.0380   13.055   1.0574 0.2224064 1.481757 
1 1 1   13    2   12 o   56.954   1.4808  3253.66  168.672   0.0000   0.0000  3253.66  168.672  ?   ?    56.954   1.4808      ?      ? 
1 1 1   13    2   13 o   87.448   1.4584  7695.92  255.053  7807.70  360.569  7583.98  360.829   88.088   2.0466   86.809   2.0783 1.279556 2.916856 
1 1 1   13    2   14 o   54.675   1.0261  2999.92  112.188  2945.72  158.535  3054.28  158.781   54.178   1.4631   55.171   1.4390 -0.9925232 2.052147 
1 1 1   13    2   15 o   29.831   0.7873  891.657   46.831  801.309   65.335  987.125   67.161   28.274   1.1554   31.387   1.0699 -3.112719 1.574648 
1 1 1   13    2   16 o   44.910   0.9210  2022.90   82.717  2048.32  116.976  1997.47  116.984   45.193   1.2942   44.627   1.3107 0.5661354 1.841949 
1 1 1   13    2   17 o   35.588   0.5851  1269.00   41.609  1210.46   58.894  1327.33   58.793   34.767   0.8470   36.409   0.8074 -1.642048 1.170156 
1 1 1   13    2   18 o   31.477   0.5643  992.345   35.501  1035.96   50.368  949.290   50.046   32.165   0.7830   30.788   0.8127 1.376398 1.128528 
1 1 1   13    2   19 o   19.830   0.5502  394.170   21.795  383.200   31.295  404.501   30.370   19.561   0.7999   20.099   0.7555 -0.5379543 1.100341 
1 1 1   13    2   20 o   15.719   0.5985  247.421   18.811  239.596   26.314  255.599   26.902   15.465   0.8508   15.973   0.8421 -0.5083876 1.197057 
1 1 1   13    2   21 o   19.961   0.5574  399.177   22.252  393.438   31.419  404.954   31.521   19.817   0.7927   20.105   0.7839 -0.2883568 1.114855 
1 1 1   13    2   22 o   13.505   0.6344  183.480   17.083  196.817   23.918  169.593   24.407   14.010   0.8536   13.001   0.9387 1.008750 1.268784 
1 1 1   13    2   23 o   18.355   0.5669  338.243   20.783  320.743   29.575  355.316   29.211   17.883   0.8269   18.826   0.7758 -0.9424248 1.133857 
1 1 1   13    2   24 f   26.615   0.5520  710.504   29.383  709.169   41.443  711.853   41.667   26.590   0.7793   26.640   0.7820 -0.4999542E-01 1.104039 
1 1 1   13    2   25 o   24.948   0.5479  624.548   27.335  617.557   38.534  631.628   38.782   24.807   0.7767   25.089   0.7729 -0.2814465 1.095717 
1 1 1   13    2   26 o   23.185   0.5467  540.086   25.329  517.058   35.983  562.702   35.660   22.692   0.7929   23.677   0.7531 -0.9851875 1.093491 
1 1 1   13    2   27 o   20.871   0.5446  437.607   22.699  465.923   32.179  409.562   32.025   21.546   0.7468   20.196   0.7929 1.349846 1.089155 
1 1 1   13    2   28 o   13.305   0.6251  178.219   16.607  166.114   23.443  190.415   23.530   12.848   0.9123   13.761   0.8549 -0.9129658 1.250277 
1 1 1   13    2   29 o   9.9200   0.7309   99.297   14.499   98.243   20.557  100.340   20.453   9.8670   1.0417   9.9731   1.0254 -0.1061716 1.461706 
1 1 1   13    2   30 o   6.7138   0.9953   47.393   12.942   53.237   18.609   41.919   18.010   7.1300   1.3545   6.2977   1.4586 0.8322935 1.990508 
1 1 1   13    2   31 o   17.741   0.5659  316.937   20.065  302.102   28.365  331.794   28.386   17.323   0.8187   18.159   0.7816 -0.8367443 1.131899 
1 1 1   13    2   32 o   7.4074   0.9220   56.663   13.382   58.957   19.159   54.478   18.700   7.6142   1.2581   7.2005   1.3481 0.4137082 1.843937 
1 1 1   13    2   33 o   8.8317   1.0168   73.489   16.791   54.281   20.487  112.793   29.305   7.1560   1.4803   10.507   1.3945 -3.351528 2.033670 
1 1 1   13    2   34 o   22.826   0.6657  509.254   28.734  476.698   34.826  578.680   50.856   21.753   0.8005   23.899   1.0640 -2.146679 1.331474 
1 1 1   13    2   35 o   20.884   0.7927  443.149   33.106  435.566   46.751  450.776   46.887   20.702   1.1291   21.065   1.1129 -0.3631821 1.585386 
1 1 1   13    2   36 o   9.0901   1.1734   87.169   20.837   95.477   29.554   78.957   29.382   9.6188   1.5362   8.5615   1.7742 1.057261 2.346897 
1 1 1   13    2   37 o   15.858   0.8686  254.411   27.547   0.0000   0.0000  254.411   27.547  ?   ?    15.858   0.8686      ?      ? 
1 1 1   13    2   38 o   12.030   0.9633  150.948   22.884  171.315   31.651  128.643   33.123   12.925   1.2244   11.135   1.4874 1.790441 1.926565 
1 1 1   13    2   39 f   13.555   0.9089  189.723   24.622  197.268   34.733  182.101   34.909   13.835   1.2552   13.274   1.3150 0.5616589 1.817891 
1 1 1   13    2   40 o   4.8689   1.2378   21.986   14.876   20.042   18.550   25.489   24.901   4.5735   1.6203   5.1644   1.8716 -0.5908422 2.475533 
1 1 1   13    2   41 o   7.9048   0.9595   69.166   14.165   97.930   20.057   40.545   20.007   9.7589   1.0276   6.0506   1.6207 3.708315 1.919048 
1 1 1   13    2   42 o   5.1990   1.1055   29.349   13.073   40.595   18.091   17.059   18.912   6.0457   1.5027   4.3523   1.6218 1.693366 2.210970 
1 1 1   13    2   43 o   12.865   0.8346  182.325   19.556  198.651   23.981  149.912   33.790   13.911   0.8620   11.820   1.4294 2.091106 1.669172 
1 1 1   13    2   44 o   11.873   0.7567  142.706   15.915  137.012   18.474  159.092   31.340   11.551   0.7997   12.196   1.2848 -0.6453457 1.513401 
1 1 1   13    2   45 o   6.7540   1.1559   49.965   15.015   38.622   18.519   71.730   25.652   5.7367   1.5689   7.7712   1.6979 -2.034482 2.311795 
1 1 1   13    2   46 o   9.6294   0.7419   98.927   14.279  103.026   20.244   94.869   20.142   9.8395   1.0287   9.4193   1.0692 0.4202738 1.483721 
1 1 1   13    2   47 o   6.2966   1.0371   46.768   12.917   59.416   19.166   36.242   17.484   7.1327   1.3935   5.4605   1.5363 1.672220 2.074130 
1 1 1   13    2   48 o   2.6543   0.8745 -16.2732   12.028   1.6791   16.966 -34.4113   17.054   3.1734   1.3924   2.1353   1.0584 1.038083 1.749006 
1 1 1   13    3    0 o   32.051   0.5315  1028.65   34.067  1019.65   48.184  1037.64   48.173   31.910   0.7550   32.191   0.7482 -0.2806721 1.062945 
1 1 1   13    3    1 o   4.1256   0.8476   17.142   7.4757   21.198   10.919   13.563   10.256   4.5164   1.1916   3.7348   1.2057 0.7816257 1.695190 
1 1 1   13    3    2 o   41.346   0.6022  1712.73   49.777  1764.18   70.265  1660.89   70.527   41.971   0.8371   40.722   0.8660 1.249245 1.204405 
1 1 1   13    3    3 o   12.378   0.5093  153.370   12.609  151.925   17.805  154.824   17.858   12.319   0.7226   12.436   0.7180 -0.1170654 1.018663 
1 1 1   13    3    4 o   80.837   0.9589  6557.10  155.023  6519.24  219.209  6594.97  219.263   80.603   1.3598   81.071   1.3523 -0.4683456 1.917756 
1 1 1   13    3    5 f   65.460   0.8127  4295.08  106.401  4330.28  150.552  4259.96  150.396   65.728   1.1453   65.191   1.1535 0.5369720 1.625480 
1 1 1   13    3    6 o  112.044   1.2717 12624.34  284.956 12742.02  403.159 12506.86  402.819  112.568   1.7907  111.520   1.8060 1.048851 2.543327 
1 1 1   13    3    7 o   56.665   0.8947  3205.65   95.915  3177.37  117.631  3261.75  165.681   56.317   1.0444   57.012   1.4530 -0.6948395 1.789408 
1 1 1   13    3    8 o   66.225   1.1659  4409.61  154.100  4746.37  218.226  4074.68  217.635   68.761   1.5868   63.690   1.7085 5.070461 2.331779 
1 1 1   13    3    9 o   26.546   0.7321  705.831   38.867  699.022   54.954  712.645   54.978   26.418   1.0401   26.675   1.0305 -0.2565613 1.464167 
1 1 1   13    3   10 o   29.769   0.7574  887.766   45.091  870.552   63.707  905.046   63.829   29.480   1.0805   30.059   1.0617 -0.5792618 1.514854 
1 1 1   13    3   11 o  101.998   1.6629 10489.52  339.091 10834.88  479.491 10144.00  479.603  103.691   2.3121  100.304   2.3907 3.386955 3.325886 
1 1 1   13    3   12 f   30.836   0.7731  951.626   47.676   0.0000   0.0000  951.626   47.676  ?   ?    30.836   0.7731      ?      ? 
1 1 1   13    3   13 o   67.013   1.1806  4509.98  158.232  4503.64  223.549  4516.35  224.000   66.966   1.6691   67.061   1.6701 -0.9431458E-01 2.361207 
1 1 1   13    3   14 f   29.041   0.7676  845.087   44.584  850.299   62.909  839.827   63.194   29.131   1.0797   28.951   1.0914 0.1805534 1.535263 
1 1 1   13    3   15 o   26.308   0.7717  691.718   40.528  635.224   55.875  754.434   58.872   25.177   1.1097   27.439   1.0728 -2.262810 1.543427 
1 1 1   13    3   16 o   44.768   0.7860  1992.76   66.444  1961.50   81.193  2056.16  115.612   44.256   0.9173   45.281   1.2766 -1.024216 1.572001 
1 1 1   13    3   17 o   53.564   0.8713  2857.57   88.189  2816.69  107.878  2939.93  153.119   53.017   1.0174   54.111   1.4149 -1.094193 1.742684 
1 1 1   13    3   18 o   40.844   0.6186  1671.04   50.530  1665.54   71.275  1676.60   71.646   40.777   0.8740   40.912   0.8756 -0.1349945 1.237136 
1 1 1   13    3   19 o   37.614   0.5996  1417.29   45.107  1411.73   63.963  1422.79   63.622   37.540   0.8519   37.687   0.8441 -0.1472740 1.199265 
1 1 1   13    3   20 o   65.075   0.8180  4249.36  106.457  4252.68  150.455  4246.03  150.651   65.101   1.1556   65.049   1.1580 0.5141449E-01 1.635915 
1 1 1   13    3   21 o   41.124   0.6251  1695.60   51.404  1649.74   72.641  1741.60   72.751   40.566   0.8953   41.683   0.8727 -1.116741 1.250278 
1 1 1   13    3   22 o   12.052   0.6944  147.622   16.483  119.684   23.543  174.480   23.083   10.915   1.0785   13.189   0.8751 -2.274089 1.388817 
1 1 1   13    3   23 o   13.836   0.6281  192.160   17.372  199.686   24.587  184.657   24.550   14.108   0.8714   13.565   0.9049 0.5430174 1.256253 
1 1 1   13    3   24 o   20.146   0.5544  407.114   22.333  395.971   31.409  418.507   31.760   19.867   0.7905   20.426   0.7775 -0.5585861 1.108736 
1 1 1   13    3   25 o   27.151   0.5504  739.816   29.889  735.793   42.293  743.831   42.246   27.077   0.7810   27.225   0.7759 -0.1481361 1.100866 
1 1 1   13    3   26 o   24.889   0.5464  621.927   27.200  622.154   38.649  621.704   38.286   24.893   0.7763   24.885   0.7693 0.8108139E-02 1.092881 
1 1 1   13    3   27 o   11.808   0.6642  140.689   15.608  124.620   22.072  156.763   22.075   11.127   0.9918   12.488   0.8838 -1.361070 1.328445 
1 1 1   13    3   28 o   16.514   0.5737  274.121   18.936  274.431   26.346  273.790   27.236   16.526   0.7971   16.503   0.8252 0.2218246E-01 1.147303 
1 1 1   13    3   29 o   22.911   0.5484  527.524   25.128  530.174   35.659  524.911   35.415   22.968   0.7763   22.854   0.7748 0.1140766 1.096775 
1 1 1   13    3   30 o   15.830   0.5758  251.962   18.229  250.348   25.556  253.634   26.010   15.779   0.8098   15.881   0.8189 -0.1022358 1.151675 
1 1 1   13    3   31 o   13.203   0.6221  176.071   16.390  164.943   23.402  186.784   22.961   12.789   0.9149   13.618   0.8430 -0.8290300 1.244104 
1 1 1   13    3   32 o   18.905   0.5597  359.991   21.144  375.202   29.865  344.703   29.940   19.308   0.7734   18.501   0.8092 0.8069668 1.119310 
1 1 1   13    3   33 o   12.689   0.6424  162.706   16.279  154.051   23.155  171.163   22.891   12.351   0.9373   13.027   0.8786 -0.6756134 1.284721 
1 1 1   13    3   34 o   9.9869   0.8930   98.542   17.110   91.438   21.065  112.319   29.334   9.4945   1.1093   10.479   1.3996 -0.9846964 1.785935 
1 1 1   13    3   35 o   15.834   0.8583  255.366   27.152  240.288   37.982  271.124   38.830   15.350   1.2372   16.317   1.1899 -0.9670925 1.716525 
1 1 1   13    3   36 o   5.8751   1.3639   32.939   19.387   16.676   26.681   51.132   28.220   4.8746   1.8993   6.8755   1.9579 -2.000899 2.727762 
1 1 1   13    3   37 o   15.091   0.8495  230.309   25.640   0.0000   0.0000  230.309   25.640  ?   ?    15.091   0.8495      ?      ? 
1 1 1   13    3   38 o   12.685   0.9761  167.924   23.560  107.527   32.286  236.720   34.458   10.151   1.5903   15.219   1.1321 -5.067874 1.952147 
1 1 1   13    3   39 o   8.1018   1.2916   72.990   20.596   89.363   28.978   56.275   29.279   9.0897   1.6550   7.1139   1.9834 1.975818 2.583184 
1 1 1   13    3   40 o   19.244   0.6795  376.778   24.922  372.707   30.826  384.460   42.347   19.157   0.8046   19.331   1.0953 -0.1736774 1.359078 
1 1 1   13    3   41 o   4.4200   1.1139   17.796   12.831   26.140   18.041   9.2552   18.253   4.9659   1.5987   3.8740   1.5515 1.091955 2.227788 
1 1 1   13    3   42 o   4.9674   1.1314   26.530   12.778   25.855   17.991   27.217   18.151   4.9157   1.5978   5.0192   1.6023 -0.1034741 2.262842 
1 1 1   13    3   43 o   7.6058   1.0991   60.905   15.480   52.200   18.894   78.681   26.998   6.8708   1.4218   8.3408   1.6766 -1.470036 2.198293 
1 1 1   13    3   44 o   7.2758   1.0936   74.290   13.964   87.521   15.905   29.790   29.167   9.2094   0.8635   5.3422   2.0095 3.867191 2.187161 
1 1 1   13    3   45 o   5.8590   1.2269   40.180   14.989   36.405   18.830   46.708   24.762   5.5559   1.6047   6.1621   1.8563 -0.6062775 2.453744 
1 1 1   13    3   46 o   4.4666   1.0606   21.074   11.888   9.7959   16.606   32.930   17.026   3.6496   1.4734   5.2835   1.5259 -1.633919 2.121145 
1 1 1   13    3   47 o   8.9407   0.8149   88.237   14.488   81.055   20.930   94.844   20.075   8.5369   1.2258   9.3446   1.0742 -0.8077307 1.629881 
1 1 1   13    3   48 o   7.1668   0.9661   60.868   13.327   62.272   19.384   59.610   18.353   7.2261   1.3917   7.1076   1.3403 0.1184907 1.932147 
1 1 1   13    4    0 o   19.888   0.4796  395.919   19.074  401.261   26.987  390.587   26.962   20.022   0.6739   19.753   0.6825 0.2683430 0.9591420 
1 1 1   13    4    1 o   44.384   0.6232  1973.13   55.324  1964.27   78.217  1981.99   78.264   44.284   0.8831   44.484   0.8797 -0.1995888 1.246496 
1 1 1   13    4    2 o   55.378   0.7172  3073.26   79.421  3118.38  112.092  3027.76  112.547   55.787   1.0046   54.969   1.0237 0.8186340 1.434340 
1 1 1   13    4    3 o   62.859   0.7873  3960.33   98.982  3953.30  139.710  3967.41  140.255   62.803   1.1123   62.914   1.1146 -0.1116180 1.574684 
1 1 1   13    4    4 o   54.226   0.7114  2945.88   77.148  2962.89  109.029  2928.82  109.178   54.383   1.0024   54.069   1.0096 0.3141937 1.422723 
1 1 1   13    4    5 o   41.827   0.6110  1751.86   51.107  1779.04   72.278  1724.68   72.275   42.152   0.8574   41.502   0.8707 0.6498032 1.221985 
1 1 1   13    4    6 o   49.797   0.6770  2484.04   67.398  2565.54   95.423  2402.92   95.207   50.613   0.9427   48.981   0.9719 1.632713 1.353952 
1 1 1   13    4    7 o   24.580   0.6117  586.012   28.592  547.696   34.845  664.965   50.020   23.393   0.7448   25.768   0.9706 -2.375044 1.223419 
1 1 1   13    4    8 o   24.940   0.7192  623.480   35.806  671.687   50.851  576.076   50.426   25.898   0.9817   23.982   1.0513 1.916491 1.438437 
1 1 1   13    4    9 o   33.781   0.7912  1144.97   53.333  1054.24   75.378  1235.92   75.471   32.437   1.1619   35.126   1.0743 -2.689060 1.582447 
1 1 1   13    4   10 o   54.846   1.0201  3017.41  111.887  3048.99  158.192  2985.80  158.274   55.134   1.4346   54.558   1.4505 0.5761719 2.040111 
1 1 1   13    4   11 o   73.309   1.2592  5398.29  184.608  5339.29  261.015  5457.34  261.135   72.906   1.7901   73.711   1.7713 -0.8050308 2.518334 
1 1 1   13    4   12 o   6.0532   1.1700   37.963   13.652   0.0000   0.0000   37.963   13.652  ?   ?    6.0532   1.1700      ?      ? 
1 1 1   13    4   13 o   41.040   0.8708  1688.60   71.442  1626.18  100.768  1751.69  101.301   40.276   1.2510   41.804   1.2116 -1.528648 1.741547 
1 1 1   13    4   14 o   27.962   0.7662  785.554   42.674  702.626   60.305  868.731   60.395   26.477   1.1388   29.447   1.0255 -2.970064 1.532471 
1 1 1   13    4   15 o   33.149   0.8060  1100.99   53.430  1078.59   74.765  1124.36   76.384   32.805   1.1395   33.494   1.1403 -0.6887169 1.612064 
1 1 1   13    4   16 o   62.714   0.9616  3903.47  114.177  3816.70  139.704  4078.02  198.140   61.708   1.1320   63.721   1.5548 -2.012409 1.923183 
1 1 1   13    4   17 o   30.229   0.6807  904.779   38.828  883.813   47.329  947.933   67.902   29.709   0.7965   30.749   1.1041 -1.039795 1.361470 
1 1 1   13    4   18 o   27.724   0.5508  769.627   30.538  774.280   43.438  765.080   42.941   27.807   0.7811   27.642   0.7768 0.1654949 1.101548 
1 1 1   13    4   19 o   50.052   0.6885  2511.36   68.917  2462.66   97.441  2560.10   97.486   49.565   0.9830   50.539   0.9645 -0.9732895 1.377098 
1 1 1   13    4   20 o   4.0330   1.0657   7.6764   12.878   23.674   18.060  -8.8715   18.368   4.9324   1.6007   3.1336   1.4073 1.798845 2.131419 
1 1 1   13    4   21 o   10.202   0.7288  104.467   14.870  105.405   20.946  103.515   21.112   10.249   1.0219   10.156   1.0394 0.9290981E-01 1.457641 
1 1 1   13    4   22 o   11.185   0.7031  126.154   15.560  149.371   22.230  103.855   21.786   12.202   0.9109   10.168   1.0713 2.033881 1.406262 
1 1 1   13    4   23 o   57.927   0.7560  3372.74   87.579  3343.51  123.783  3402.04  123.928   57.674   1.0731   58.179   1.0651 -0.5048752 1.511935 
1 1 1   13    4   24 o   10.217   0.7296  105.075   14.894  101.988   21.336  108.010   20.802   10.069   1.0595   10.365   1.0035 -0.2961950 1.459282 
1 1 1   13    4   25 o   32.402   0.5723  1054.06   37.087  1044.77   52.405  1063.39   52.493   32.258   0.8123   32.546   0.8064 -0.2871666 1.144609 
1 1 1   13    4   26 o   33.699   0.5787  1140.79   39.003  1130.58   55.196  1150.96   55.120   33.548   0.8226   33.850   0.8142 -0.3024826 1.157422 
1 1 1   13    4   27 o   21.782   0.5448  476.279   23.729  465.672   33.385  487.109   33.733   21.536   0.7751   22.027   0.7657 -0.4911785 1.089524 
1 1 1   13    4   28 o   21.935   0.5467  483.455   23.981  492.294   33.944  474.647   33.884   22.136   0.7667   21.734   0.7795 0.4020805 1.093402 
1 1 1   13    4   29 o   18.228   0.5602  333.579   20.388  307.443   28.360  361.534   29.331   17.488   0.8108   18.969   0.7731 -1.480625 1.120358 
1 1 1   13    4   30 o   11.100   0.6720  124.694   14.808  106.795   20.852  142.906   21.033   10.287   1.0135   11.913   0.8828 -1.625865 1.344069 
1 1 1   13    4   31 o   8.3590   0.8360   70.788   13.968   68.334   19.375   73.444   20.157   8.2085   1.1802   8.5095   1.1844 -0.3009739 1.671998 
1 1 1   13    4   32 o   14.748   0.5957  219.013   17.560  209.100   24.505  229.477   25.176   14.404   0.8507   15.092   0.8341 -0.6877766 1.191358 
1 1 1   13    4   33 o   19.032   0.5633  364.396   21.390  331.091   29.733  400.117   30.793   18.128   0.8201   19.936   0.7723 -1.808678 1.126512 
1 1 1   13    4   34 o   9.9461   0.9065  101.062   17.110  101.584   21.146  100.073   29.118   10.014   1.0559   9.8786   1.4738 0.1350431 1.813009 
1 1 1   13    4   35 o   5.5397   1.3642   29.428   18.558   31.790   26.431   27.133   26.061   5.6798   1.9388   5.3996   1.9197 0.2802682 2.728436 
1 1 1   13    4   36 o   8.1076   1.7725   71.044   27.939   0.0000   0.0000   71.044   27.939  ?   ?    8.1076   1.7725      ?      ? 
1 1 1   13    4   37 o   10.126   1.0695  104.384   21.659   0.0000   0.0000  104.384   21.659  ?   ?    10.126   1.0695      ?      ? 
1 1 1   13    4   38 o   8.5724   1.2589   80.020   20.875   78.022   29.210   82.106   29.844   8.4597   1.7827   8.6850   1.7780 -0.2252836 2.517750 
1 1 1   13    4   39 o   8.9485   0.9890   79.616   16.894   71.772   20.596   95.746   29.534   8.3428   1.2344   9.5542   1.5456 -1.211460 1.978026 
1 1 1   13    4   40 f   3.4908   1.0585 -11.4308   14.045 -28.5864   17.876   16.234   22.701   2.4337   1.1802   4.5479   1.7575 -2.114157 2.116972 
1 1 1   13    4   41 o   3.2370   0.9988  -1.9165   12.236   0.9356   17.250  -4.8043   17.358   3.3597   1.4390   3.1142   1.3855 0.2455132 1.997533 
1 1 1   13    4   42 o   11.818   0.6675  143.707   15.768  138.399   22.276  149.037   22.323   11.593   0.9608   12.042   0.9269 -0.4493532 1.334972 
1 1 1   13    4   43 f   3.7752   1.1171   3.2935   12.083  -0.6433   13.724   16.867   25.482   2.9196   1.2671   4.6308   1.8402 -1.711137 2.234265 
1 1 1   13    4   44 o   7.4771   1.0552   64.544   13.574   67.126   15.818   57.330   26.439   8.0235   0.9857   6.9306   1.8660 1.092907 2.110348 
1 1 1   13    4   45 o   4.4098   1.1557   19.652   14.348   28.417   17.940   4.0911   23.904   4.9590   1.5940   3.8606   1.6739 1.098342 2.311457 
1 1 1   13    4   46 o   4.1367   0.9896   14.431   11.608   33.762   16.319  -5.3690   16.516   5.3597   1.4756   2.9137   1.3191 2.446007 1.979269 
1 1 1   13    4   47 o   3.3080   1.0005   4.0406   11.880  -1.0043   17.780   8.1094   15.968   3.1556   1.4031   3.4604   1.4267 -0.3048091 2.001029 
1 1 1   13    4   48 o   4.0677   1.0762   17.046   12.795   3.1571   19.121   28.308   17.218   3.3725   1.4790   4.7629   1.5638 -1.390380 2.152449 
1 1 1   13    5    0 o   32.784   0.5372  1076.03   35.222  1071.42   49.851  1080.61   49.770   32.714   0.7619   32.854   0.7574 -0.1402245 1.074355 
1 1 1   13    5    1 f   42.229   0.6053  1785.89   51.115  1806.05   72.183  1765.61   72.393   42.469   0.8498   41.990   0.8620 0.4788971 1.210504 
1 1 1   13    5    2 o   92.668   1.0710  8624.16  198.464  8761.52  280.381  8486.22  280.963   93.411   1.5008   91.925   1.5282 1.486191 2.141913 
1 1 1   13    5    3 o   85.784   1.0055  7386.08  172.486  7512.12  243.686  7259.54  244.178   86.520   1.4083   85.048   1.4355 1.472855 2.010961 
1 1 1   13    5    4 o   33.106   0.5490  1097.19   36.350  1102.25   51.264  1092.06   51.551   33.183   0.7724   33.029   0.7804 0.1541214 1.098040 
1 1 1   13    5    5 o   74.263   0.8961  5529.98  133.095  5505.73  188.318  5554.19  188.131   74.100   1.2707   74.426   1.2639 -0.3264618 1.792225 
1 1 1   13    5    6 f   58.603   0.7524  3440.98   88.172  3375.65  124.760  3506.16  124.629   58.047   1.0747   59.160   1.0533 -1.113609 1.504776 
1 1 1   13    5    7 o   56.205   1.0310  3169.99  115.813  3318.85  164.288  3022.93  163.285   57.521   1.4281   54.890   1.4874 2.631432 2.061970 
1 1 1   13    5    8 o   67.425   1.1782  4564.53  158.875  4573.01  224.956  4556.08  224.412   67.487   1.6667   67.362   1.6657 0.1248627 2.356348 
1 1 1   13    5    9 o  113.524   1.8291 13016.39  415.208 13305.37  587.344 12727.70  587.042  114.796   2.5582  112.252   2.6148 2.543694 3.658118 
1 1 1   13    5   10 o   15.188   0.7267  232.276   21.876  195.690   30.844  269.312   31.033   13.977   1.1034   16.400   0.9461 -2.423485 1.453488 
1 1 1   13    5   11 o   48.168   0.9414  2326.07   90.677  2279.64  128.171  2372.60  128.303   47.685   1.3439   48.650   1.3186 -0.9648438 1.882801 
1 1 1   13    5   12 o   14.530   0.7509  211.312   21.821   0.0000   0.0000  211.312   21.821  ?   ?    14.530   0.7509      ?      ? 
1 1 1   13    5   13 o   29.360   0.7706  864.677   45.164  800.712   63.742  929.165   64.002   28.267   1.1275   30.454   1.0508 -2.187275 1.541241 
1 1 1   13    5   14 o   21.899   0.7330  480.407   32.098  469.926   45.167  491.102   45.623   21.657   1.0428   22.140   1.0303 -0.4831009 1.465936 
1 1 1   13    5   15 o   35.426   0.8259  1257.73   58.513  1239.59   82.135  1276.44   83.378   35.166   1.1678   35.685   1.1682 -0.5188255 1.651837 
1 1 1   13    5   16 o   24.946   0.6640  609.753   31.078  585.618   37.542  662.313   55.401   24.185   0.7761   25.707   1.0776 -1.521091 1.327976 
1 1 1   13    5   17 o   39.880   0.7477  1584.67   56.158  1566.06   68.513  1622.76   98.034   39.541   0.8664   40.219   1.2188 -0.6774254 1.495310 
1 1 1   13    5   18 o   77.108   0.9298  5969.55  143.392  6025.53  202.788  5913.58  202.786   77.471   1.3088   76.745   1.3212 0.7259827 1.859688 
1 1 1   13    5   19 o   35.544   0.5870  1265.62   41.723  1296.94   59.149  1234.60   58.863   35.982   0.8219   35.105   0.8384 0.8767662 1.174070 
1 1 1   13    5   20 o   60.854   0.7806  3715.67   95.005  3711.82  134.238  3719.54  134.477   60.822   1.1035   60.886   1.1043 -0.6305695E-01 1.561195 
1 1 1   13    5   21 o   18.616   0.5656  347.374   21.060  348.006   29.865  346.748   29.702   18.633   0.8014   18.599   0.7985 0.3356361E-01 1.131284 
1 1 1   13    5   22 o   12.510   0.6671  157.050   16.662  169.533   23.816  145.081   23.320   12.998   0.9161   12.022   0.9699 0.9763451 1.334137 
1 1 1   13    5   23 o   31.109   0.5664  970.701   35.242  973.737   49.750  967.643   49.930   31.158   0.7983   31.060   0.8038 0.9828949E-01 1.132869 
1 1 1   13    5   24 o   32.644   0.5723  1069.55   37.365  1078.48   52.894  1060.67   52.789   32.781   0.8068   32.508   0.8119 0.2725410 1.144621 
1 1 1   13    5   25 o   26.763   0.5551  719.269   29.677  764.008   42.173  675.380   41.770   27.590   0.7643   25.935   0.8053 1.654810 1.110218 
1 1 1   13    5   26 o   24.607   0.5450  607.935   26.823  609.108   37.853  606.753   38.016   24.631   0.7684   24.583   0.7732 0.4827499E-01 1.090081 
1 1 1   13    5   27 o   16.579   0.5732  276.119   19.006  272.089   26.878  280.149   26.878   16.457   0.8166   16.700   0.8047 -0.2430897 1.146473 
1 1 1   13    5   28 f   4.8105   1.1002   22.501   12.335   29.532   17.471   15.514   17.417   5.3264   1.5478   4.2946   1.5639 1.031780 2.200361 
1 1 1   13    5   29 o   14.175   0.6025  201.797   17.056  187.356   23.692  217.334   24.575   13.648   0.8680   14.702   0.8357 -1.054479 1.204920 
1 1 1   13    5   30 o   25.939   0.5467  676.973   28.342  650.661   40.127  703.167   40.037   25.433   0.7889   26.445   0.7570 -1.012442 1.093325 
1 1 1   13    5   31 o   5.1237   1.0375   26.539   12.085   41.189   16.983   11.509   17.202   6.2368   1.3963   4.0107   1.5350 2.226040 2.075059 
1 1 1   13    5   32 o   8.7766   0.8048   78.333   14.083   84.412   19.766   72.066   20.069   9.1292   1.0826   8.4240   1.1912 0.7052021 1.609628 
1 1 1   13    5   33 o   15.595   0.7360  251.333   21.439  261.577   26.334  231.197   36.922   16.112   0.8172   15.077   1.2244 1.034940 1.472053 
1 1 1   13    5   34 o   5.9715   1.2360   36.786   15.154   34.607   18.736   40.908   25.770   5.7105   1.5847   6.2326   1.8973 -0.5220318 2.472029 
1 1 1   13    5   35 o   17.453   0.7160  309.128   23.214  309.801   28.080  307.673   41.262   17.527   0.8011   17.379   1.1871 0.1477013 1.432095 
1 1 1   13    5   36 o   16.345   0.8388  269.883   27.420   0.0000   0.0000  269.883   27.420  ?   ?    16.345   0.8388      ?      ? 
1 1 1   13    5   37 o   3.5906   1.5025   3.2212   18.085   0.0000   0.0000   3.2212   18.085  ?   ?    3.5906   1.5025      ?      ? 
1 1 1   13    5   38 o   5.7230   1.9132   33.676   25.731   0.0000   0.0000   33.676   25.731  ?   ?    5.7230   1.9132      ?      ? 
1 1 1   13    5   39 o   7.9223   1.1236   63.526   16.454   53.093   20.023   85.220   28.872   7.0060   1.4756   8.8386   1.6950 -1.832600 2.247293 
1 1 1   13    5   40 o   4.7895   1.1796   11.365   15.041  -6.4550   18.524   45.843   25.766   3.1694   1.4191   6.4096   1.8846 -3.240119 2.359161 
1 1 1   13    5   41 f   6.4588   1.0211   46.301   13.273   31.580   19.376   59.317   18.220   5.3739   1.6470   7.5436   1.2076 -2.169692 2.042280 
1 1 1   13    5   42 o   6.3566   1.2398   41.600   15.362   33.348   18.388   60.668   27.954   5.4765   1.5869   7.2367   1.9052 -1.760172 2.479577 
1 1 1   13    5   43 o   15.913   0.6976  259.502   18.882  256.757   21.608  268.370   38.837   15.885   0.6801   15.940   1.2182 -0.5502033E-01 1.395224 
1 1 1   13    5   44 o   4.7229   1.1658   20.406   12.176   15.667   14.084   34.427   24.226   3.9653   1.4111   5.4805   1.8562 -1.515250 2.331696 
1 1 1   13    5   45 o   4.6054   1.1659   23.318   14.139   30.216   17.543   10.530   23.885   5.0907   1.5683   4.1202   1.7256 0.9705153 2.331765 
1 1 1   13    5   46 o   4.1878   1.0973   18.226   12.202   17.709   17.834   18.681   16.732   4.1743   1.5711   4.2013   1.5324 -0.2697182E-01 2.194680 
1 1 1   13    5   47 o   7.3012   0.9484   60.716   13.448   75.120   19.997   48.822   18.172   8.2120   1.2175   6.3904   1.4545 1.821667 1.896821 
1 1 1   13    5   48 o   7.9699   0.9204   75.269   13.916   61.740   20.603   86.620   18.872   7.0804   1.5015   8.8594   1.0651 -1.779015 1.840892 
1 1 1   13    6    0 o  104.248   1.1863 10922.59  247.329 10993.21  349.639 10851.87  349.912  104.587   1.6715  103.909   1.6838 0.6782990 2.372552 
1 1 1   13    6    1 o   39.009   0.5813  1524.22   45.329  1577.80   63.976  1470.20   64.235   39.699   0.8058   38.319   0.8381 1.379391 1.162645 
1 1 1   13    6    2 o   14.491   0.4953  210.378   14.330  225.325   20.313  195.567   20.220   15.005   0.6769   13.978   0.7233 1.026705 0.9906029 
1 1 1   13    6    3 o   50.041   0.6725  2508.68   67.261  2401.17   94.928  2617.06   95.317   48.962   0.9694   51.119   0.9323 -2.156921 1.344966 
1 1 1   13    6    4 o   50.684   0.6816  2572.84   69.093  2567.37   97.582  2578.34   97.842   50.630   0.9637   50.738   0.9642 -0.1080666 1.363208 
1 1 1   13    6    5 o   32.118   0.5451  1032.51   35.012  1031.11   49.447  1033.92   49.581   32.096   0.7703   32.139   0.7713 -0.4371643E-01 1.090110 
1 1 1   13    6    6 o   54.240   0.7134  2946.43   77.391  2959.12  109.515  2933.77  109.380   54.356   1.0074   54.123   1.0105 0.2335396 1.426846 
1 1 1   13    6    7 o   52.479   0.9927  2767.59  103.906  2542.31  147.316  2990.62  146.577   50.342   1.4631   54.615   1.3419 -4.272087 1.985330 
1 1 1   13    6    8 o   40.149   0.8490  1615.57   68.156  1660.64   96.492  1570.70   96.282   40.709   1.1852   39.589   1.2160 1.119869 1.698028 
1 1 1   13    6    9 o   55.749   1.0292  3118.59  114.678  3253.56  162.421  2984.41  161.939   56.956   1.4259   54.542   1.4845 2.413452 2.058367 
1 1 1   13    6   10 o   36.086   0.8139  1306.03   58.638  1214.61   82.839  1397.83   83.015   34.817   1.1896   37.355   1.1112 -2.538471 1.627853 
1 1 1   13    6   11 o   69.987   1.2156  4920.15  170.112  5047.03  240.521  4793.16  240.627   70.894   1.6963   69.081   1.7416 1.813782 2.431227 
1 1 1   13    6   12 o   53.627   1.0101  2880.60  108.339   0.0000   0.0000  2880.60  108.339  ?   ?    53.627   1.0101      ?      ? 
1 1 1   13    6   13 o   26.878   1.0659  723.875   57.297   0.0000   0.0000  723.875   57.297  ?   ?    26.878   1.0659      ?      ? 
1 1 1   13    6   14 o   20.422   0.7563  415.724   30.737  361.283   41.986  478.591   45.119   18.987   1.1056   21.857   1.0322 -2.869221 1.512548 
1 1 1   13    6   15 o   72.854   1.2635  5342.41  183.822  4998.17  259.550  5688.85  260.380   70.485   1.8412   75.223   1.7307 -4.738831 2.526919 
1 1 1   13    6   16 o   60.232   0.9367  3601.97  106.712  3523.18  130.446  3761.37  185.538   59.281   1.1002   61.183   1.5163 -1.901688 1.873374 
1 1 1   13    6   17 o   56.096   0.8924  3120.59   94.728  3045.81  115.799  3271.86  164.696   55.122   1.0504   57.069   1.4429 -1.947487 1.784769 
1 1 1   13    6   18 o   29.381   0.5558  864.725   32.653  848.549   46.366  880.641   45.993   29.107   0.7965   29.654   0.7755 -0.5464973 1.111639 
1 1 1   13    6   19 o   58.461   0.7594  3428.17   88.779  3490.19  125.558  3366.16  125.546   58.992   1.0642   57.931   1.0836 1.060791 1.518775 
1 1 1   13    6   20 f   12.347   0.6585  153.229   16.220  161.254   22.589  144.686   23.305   12.683   0.8905   12.011   0.9702 0.6720028 1.316906 
1 1 1   13    6   21 o   25.686   0.5489  661.282   28.191  646.210   39.735  676.557   40.003   25.391   0.7825   25.981   0.7699 -0.5903301 1.097707 
1 1 1   13    6   22 o   38.445   0.6068  1482.68   46.654  1481.03   65.906  1484.35   66.051   38.424   0.8576   38.467   0.8585 -0.4293823E-01 1.213510 
1 1 1   13    6   23 o   41.971   0.6296  1768.60   52.848  1771.88   74.752  1765.32   74.725   42.010   0.8897   41.932   0.8910 0.7798386E-01 1.259148 
1 1 1   13    6   24 o   5.5803   1.1282   32.255   13.352   38.150   18.879   26.355   18.886   6.0223   1.5562   5.1383   1.6338 0.8840146 2.256350 
1 1 1   13    6   25 o   25.410   0.5504  648.219   27.972  644.435   39.421  652.055   39.696   25.336   0.7780   25.485   0.7788 -0.1492481 1.100820 
1 1 1   13    6   26 o   19.876   0.5486  396.964   21.789  413.871   30.679  379.754   30.952   20.306   0.7554   19.447   0.7958 0.8589115 1.097273 
1 1 1   13    6   27 o   25.792   0.5496  668.337   28.330  637.134   39.923  699.988   40.208   25.184   0.7926   26.401   0.7615 -1.217651 1.099146 
1 1 1   13    6   28 o   4.6820   1.1062   21.023   12.248   17.221   17.293   24.851   17.352   4.4028   1.5639   4.9612   1.5648 -0.5583782 2.212353 
1 1 1   13    6   29 o   22.498   0.5438  509.098   24.435  480.256   34.681  537.531   34.434   21.861   0.7932   23.135   0.7442 -1.273642 1.087679 
1 1 1   13    6   30 o   10.865   0.7030  120.608   14.983   93.508   21.134  147.993   21.244   9.6120   1.0993   12.119   0.8765 -2.506742 1.405979 
1 1 1   13    6   31 o   10.100   0.7131  103.094   14.400  103.223   20.605  102.971   20.134   10.105   1.0195   10.095   0.9972 0.1000595E-01 1.426160 
1 1 1   13    6   32 o   13.503   0.6162  184.007   16.626  176.448   23.629  191.421   23.400   13.225   0.8933   13.781   0.8490 -0.5554991 1.232397 
1 1 1   13    6   33 o   5.7432   1.5610   35.024   18.400   35.024   18.400   0.0000   0.0000   5.7432   1.5610  ?   ?       ?      ? 
1 1 1   13    6   34 o   15.659   0.8363  247.306   26.190  247.306   26.190   0.0000   0.0000   15.659   0.8363  ?   ?       ?      ? 
1 1 1   13    6   35 o   19.245   0.6813  363.306   24.704  342.000   29.863  409.496   43.969   18.413   0.8109   20.077   1.0950 -1.663752 1.362594 
1 1 1   13    6   36 o   14.760   0.8695  220.351   25.668   0.0000   0.0000  220.351   25.668  ?   ?    14.760   0.8695      ?      ? 
1 1 1   13    6   37 o   9.6717   1.0888   95.348   21.061   0.0000   0.0000   95.348   21.061  ?   ?    9.6717   1.0888      ?      ? 
1 1 1   13    6   38 o   5.5477   1.6264   32.962   19.214   0.0000   0.0000   32.962   19.214  ?   ?    5.5477   1.6264      ?      ? 
1 1 1   13    6   39 o   8.2745   1.0907   78.242   16.416   89.061   20.436   58.560   27.563   9.3125   1.0972   7.2366   1.8855 2.075924 2.181489 
1 1 1   13    6   40 o   7.8142   1.1417   70.119   16.371   77.221   19.919   55.331   28.740   8.6425   1.1524   6.9860   1.9712 1.656542 2.283316 
1 1 1   13    6   41 o   12.696   0.8127  169.813   19.393  174.616   23.917  160.596   33.134   13.050   0.9164   12.341   1.3424 0.7084589 1.625356 
1 1 1   13    6   42 o   6.4768   1.0940   51.947   13.606   60.278   15.908   29.250   26.257   7.6256   1.0431   5.3281   1.9233 2.297480 2.187932 
1 1 1   13    6   43 o   6.4110   1.0592   54.066   13.123   64.757   15.184   22.523   26.083   7.9056   0.9603   4.9164   1.8881 2.989243 2.118329 
1 1 1   13    6   44 o   17.762   0.7512  345.579   24.296  369.065   29.586  296.936   42.578   18.936   0.7812   16.588   1.2834 2.347221 1.502429 
1 1 1   13    6   45 o   5.5156   1.2124   33.998   14.323   26.868   17.718   47.440   24.329   4.8355   1.5863   6.1957   1.8340 -1.360207 2.424892 
1 1 1   13    6   46 o   6.3309   1.0438   46.873   12.898   51.664   19.563   43.189   17.155   6.5968   1.5147   6.0650   1.4364 0.5318012 2.087530 
1 1 1   13    6   47 f   3.1754   0.9496  -4.9565   11.803   17.762   17.351 -24.5246   16.103   4.0912   1.5474   2.2597   1.1013 1.831524 1.899282 
1 1 1   13    6   48 o   4.6205   1.1125   26.711   12.705   18.692   19.302   32.839   16.875   4.1354   1.6143   5.1057   1.5311 -0.9702187 2.224930 
1 1 1   13    7    0 o   57.561   0.7331  3320.00   84.371  3394.56  119.118  3244.95  119.520   58.211   1.0232   56.911   1.0501 1.299957 1.466115 
1 1 1   13    7    1 o   20.813   0.4865  433.575   20.251  429.060   28.708  438.047   28.571   20.705   0.6933   20.921   0.6828 -0.2159996 0.9730512 
1 1 1   13    7    2 o   21.032   0.4931  443.374   20.676  486.094   29.353  401.308   29.128   22.039   0.6659   20.024   0.7273 2.015549 0.9861389 
1 1 1   13    7    3 o   70.732   0.8594  5015.03  121.578  5052.50  171.814  4977.44  172.060   70.997   1.2100   70.467   1.2209 0.5308380 1.718896 
1 1 1   13    7    4 o   44.515   0.6303  1984.08   56.109  1956.45   79.274  2011.82   79.425   44.204   0.8967   44.826   0.8859 -0.6217918 1.260513 
1 1 1   13    7    5 o   25.645   0.5117  658.235   26.239  664.277   36.906  652.059   37.311   25.764   0.7162   25.525   0.7309 0.2384415 1.023313 
1 1 1   13    7    6 o   21.450   0.5009  460.752   21.470  481.672   30.313  439.692   30.414   21.939   0.6908   20.961   0.7255 0.9786110 1.001795 
1 1 1   13    7    7 o   62.379   1.1091  3905.11  138.360  3971.58  196.342  3839.54  195.005   62.908   1.5606   61.851   1.5764 1.056828 2.218207 
1 1 1   13    7    8 o   78.133   1.3218  6136.53  206.521  6034.17  292.572  6238.18  291.560   77.479   1.8881   78.786   1.8503 -1.306938 2.643582 
1 1 1   13    7    9 o   21.306   0.7307  456.112   30.779  371.105   42.864  546.592   44.223   19.247   1.1135   23.365   0.9464 -4.117273 1.461340 
1 1 1   13    7   10 o   94.515   1.5532  8996.02  293.543  9217.07  415.308  8775.34  414.957   95.683   2.1702   93.347   2.2227 2.336288 3.106465 
1 1 1   13    7   11 o   6.0687   1.0904   38.971   13.724   24.236   20.060   51.938   18.817   5.0619   1.6892   7.0755   1.3793 -2.013517 2.180800 
1 1 1   13    7   12 o   52.976   1.0006  2811.30  106.017   0.0000   0.0000  2811.30  106.017  ?   ?    52.976   1.0006      ?      ? 
1 1 1   13    7   13 o   53.859   1.4363  2911.27  154.713   0.0000   0.0000  2911.27  154.713  ?   ?    53.859   1.4363      ?      ? 
1 1 1   13    7   14 o   13.174   0.8391  175.462   21.872  186.562   29.467  161.843   32.640   13.645   1.0798   12.704   1.2847 0.9414244 1.678194 
1 1 1   13    7   15 f   42.897   0.8980  1846.79   76.939  1725.76  108.258  1970.31  109.366   41.473   1.3052   44.322   1.2338 -2.849056 1.796025 
1 1 1   13    7   16 o   53.973   0.8651  2871.33   88.435  2768.87  107.935  3080.57  154.251   52.560   1.0268   55.386   1.3925 -2.826485 1.730121 
1 1 1   13    7   17 o   32.663   0.6955  1054.11   42.666  1026.36   51.736  1113.09   75.435   32.013   0.8080   33.314   1.1322 -1.300919 1.390976 
1 1 1   13    7   18 o   7.9134   0.8567   62.869   13.526   62.678   19.812   63.036   18.511   7.9011   1.2537   7.9257   1.1678 -0.2461576E-01 1.713339 
1 1 1   13    7   19 o   4.9685   1.0646   25.183   11.914   14.966   18.321   32.668   15.682   4.3447   1.6007   5.5923   1.4041 -1.247644 2.129253 
1 1 1   13    7   20 o   24.280   0.5495  590.808   26.685  593.511   37.762  588.111   37.714   24.336   0.7759   24.225   0.7784 0.1111298 1.099036 
1 1 1   13    7   21 o   24.516   0.5527  602.587   27.094  619.570   38.358  585.678   38.276   24.861   0.7714   24.170   0.7918 0.6910934 1.105464 
1 1 1   13    7   22 o   21.701   0.5500  472.221   23.871  469.775   33.662  474.695   33.858   21.645   0.7776   21.758   0.7781 -0.1129932 1.100021 
1 1 1   13    7   23 o   40.368   0.6186  1636.60   49.924  1589.10   70.585  1684.16   70.622   39.779   0.8872   40.957   0.8622 -1.177265 1.237112 
1 1 1   13    7   24 o   6.5719   1.0191   45.639   13.018   49.310   17.898   41.516   18.968   6.8680   1.3511   6.2758   1.5260 0.5921879 2.038202 
1 1 1   13    7   25 o   26.164   0.5466  687.289   28.602  688.032   40.601  686.556   40.300   26.177   0.7755   26.150   0.7706 0.2742767E-01 1.093236 
1 1 1   13    7   26 f   30.988   0.5645  964.898   34.949  911.649   49.354  1018.45   49.496   30.126   0.8191   31.849   0.7770 -1.722944 1.129037 
1 1 1   13    7   27 o   15.508   0.5857  241.736   18.156  231.548   25.488  252.233   25.870   15.175   0.8398   15.840   0.8166 -0.6656971 1.171360 
1 1 1   13    7   28 o   18.743   0.5473  353.172   20.505  338.656   28.992  367.699   29.004   18.356   0.7897   19.131   0.7580 -0.7747097 1.094672 
1 1 1   13    7   29 o   30.944   0.5656  962.937   34.994  981.652   49.348  944.008   49.630   31.249   0.7896   30.640   0.8099 0.6092186 1.131108 
1 1 1   13    7   30 o   14.262   0.6069  205.332   17.275  216.111   24.137  194.014   24.735   14.651   0.8238   13.873   0.8915 0.7772865 1.213791 
1 1 1   13    7   31 o   19.770   0.5537  393.394   21.888  383.023   30.828  403.936   31.081   19.506   0.7902   20.033   0.7757 -0.5278416 1.107347 
1 1 1   13    7   32 o   29.224   0.5595  860.056   32.691  834.848   46.131  885.486   46.333   28.791   0.8011   29.657   0.7812 -0.8654881 1.118947 
1 1 1   13    7   33 o   14.980   0.7317  221.921   20.699  211.825   25.142  243.158   36.464   14.491   0.8675   15.469   1.1786 -0.9782543 1.463427 
1 1 1   13    7   34 o   14.807   0.7279  209.982   20.535  185.028   24.911  262.895   36.274   13.529   0.9206   16.084   1.1277 -2.554502 1.455737 
1 1 1   13    7   35 o   3.7475   1.1362   0.1168   14.320  -1.3977   17.378   3.3217   25.279   3.3129   1.4318   4.1821   1.7646 -0.8691664 2.272406 
1 1 1   13    7   36 o   18.130   0.8084  332.007   29.312   0.0000   0.0000  332.007   29.312  ?   ?    18.130   0.8084      ?      ? 
1 1 1   13    7   37 o   11.858   0.9865  142.904   23.395   0.0000   0.0000  142.904   23.395  ?   ?    11.858   0.9865      ?      ? 
1 1 1   13    7   38 o   8.0951   1.1229   72.647   16.626   61.876   28.815   78.023   20.357   7.4697   1.9187   8.7205   1.1672 -1.250868 2.245791 
1 1 1   13    7   39 o   17.324   0.7083  310.200   23.317  317.497   29.010  296.881   39.192   17.680   0.8204   16.968   1.1549 0.7122421 1.416653 
1 1 1   13    7   40 f   9.4626   0.9999   96.082   17.084   97.517   20.805   93.112   29.936   9.7303   1.0691   9.1950   1.6901 0.5353098 1.999865 
1 1 1   13    7   41 o   8.8628   1.1270   81.666   19.976   81.666   19.976   0.0000   0.0000   8.8628   1.1270  ?   ?       ?      ? 
1 1 1   13    7   42 o   11.384   0.8821  140.192   18.279  146.240   22.079  127.018   32.588   11.916   0.9264   10.852   1.5014 1.063857 1.764230 
1 1 1   13    7   43 o   11.956   0.8503  153.795   18.768  158.356   22.826  144.273   32.978   12.371   0.9225   11.541   1.4287 0.8301935 1.700648 
1 1 1   13    7   44 o   3.6936   1.1007   6.3490   13.606   8.3460   17.074   2.8747   22.521   3.6373   1.4846   3.7500   1.6254 -0.1127076 2.201309 
1 1 1   13    7   45 f   7.0712   1.1427   53.315   15.243   39.017   18.469   83.854   26.992   5.7391   1.5656   8.4033   1.6649 -2.664190 2.285405 
1 1 1   13    7   46 o   5.4921   1.2144   34.862   14.905   23.591   19.058   52.616   23.919   4.5512   1.6391   6.4330   1.7924 -1.881753 2.428842 
1 1 1   13    7   47 o   4.0760   1.1073   17.143   12.689   20.959   18.745   13.916   17.239   4.3139   1.6132   3.8380   1.5172 0.4759231 2.214615 
1 1 1   13    8    0 o   35.618   0.5569  1270.02   39.668  1286.61   55.938  1253.23   56.262   35.852   0.7801   35.383   0.7950 0.4688683 1.113861 
1 1 1   13    8    1 o   49.117   0.6632  2416.22   65.133  2465.66   91.932  2366.38   92.294   49.622   0.9263   48.611   0.9493 1.010944 1.326364 
1 1 1   13    8    2 o   87.196   1.0161  7627.02  177.197  7621.93  250.363  7632.14  250.827   87.167   1.4361   87.225   1.4378 -0.5802155E-01 2.032165 
1 1 1   13    8    3 o   39.178   0.5875  1536.52   46.029  1554.33   65.083  1518.69   65.108   39.405   0.8258   38.950   0.8358 0.4549561 1.174953 
1 1 1   13    8    4 o   42.561   0.6172  1813.69   52.529  1857.60   74.344  1769.92   74.230   43.076   0.8629   42.046   0.8827 1.029919 1.234436 
1 1 1   13    8    5 o   57.210   0.7395  3278.22   84.614  3279.56  119.607  3276.88  119.717   57.221   1.0451   57.198   1.0465 0.2348328E-01 1.479006 
1 1 1   13    8    6 o   33.442   0.5561  1119.47   37.186  1090.11   52.471  1149.10   52.708   33.001   0.7950   33.883   0.7778 -0.8818741 1.112178 
1 1 1   13    8    7 o   19.488   0.7051  380.151   27.475  369.198   38.390  391.653   39.339   19.201   0.9997   19.776   0.9946 -0.5754128 1.410190 
1 1 1   13    8    8 o   34.438   0.7947  1189.92   54.610  1283.89   77.236  1095.99   77.223   35.802   1.0786   33.074   1.1674 2.728024 1.589449 
1 1 1   13    8    9 o   44.964   0.9020  2026.71   81.105  1999.54  114.872  2053.72  114.529   44.663   1.2860   45.266   1.2651 -0.6027832 1.803927 
1 1 1   13    8   10 o   37.731   0.8299  1426.69   62.627  1410.49   88.382  1443.03   88.755   37.515   1.1779   37.946   1.1695 -0.4308968 1.659888 
1 1 1   13    8   11 o   98.635   2.2829  9815.01  450.354   0.0000   0.0000  9815.01  450.354  ?   ?    98.635   2.2829      ?      ? 
1 1 1   13    8   12 o   30.581   0.7738  936.180   47.324   0.0000   0.0000  936.180   47.324  ?   ?    30.581   0.7738      ?      ? 
1 1 1   13    8   13 o  104.123   2.4016 10949.18  500.132   0.0000   0.0000 10949.18  500.132  ?   ?   104.123   2.4016      ?      ? 
1 1 1   13    8   14 o   46.080   0.9289  2130.42   85.560  2038.14  120.436  2224.45  121.572   45.070   1.3361   47.090   1.2908 -2.020199 1.857815 
1 1 1   13    8   15 o   53.075   0.8518  2770.53   85.761  2658.77  104.739  2997.89  149.393   51.506   1.0168   54.644   1.3670 -3.137398 1.703650 
1 1 1   13    8   16 o   52.685   0.8503  2734.08   84.903  2632.33  103.658  2941.48  147.993   51.248   1.0113   54.123   1.3672 -2.874756 1.700604 
1 1 1   13    8   17 o   27.003   0.6775  721.269   34.547  702.597   42.118  759.659   60.393   26.486   0.7951   27.521   1.0972 -1.034994 1.355035 
1 1 1   13    8   18 o   20.412   0.5540  417.268   22.607  418.373   32.419  416.222   31.542   20.438   0.7931   20.386   0.7736 0.5179024E-01 1.107947 
1 1 1   13    8   19 o   31.106   0.5651  969.521   35.153  974.769   49.775  964.299   49.653   31.190   0.7979   31.022   0.8003 0.1681519 1.130121 
1 1 1   13    8   20 o   9.4962   0.7633   90.229   14.442  102.032   21.095   79.817   19.813   10.080   1.0464   8.9127   1.1115 1.167000 1.526572 
1 1 1   13    8   21 o   15.846   0.5852  251.730   18.543  256.651   26.556  247.048   25.904   15.997   0.8300   15.695   0.8252 0.3018608 1.170456 
1 1 1   13    8   22 o   43.529   0.6395  1902.41   55.676  1896.66   78.761  1908.16   78.714   43.463   0.9061   43.595   0.9028 -0.1321411 1.279068 
1 1 1   13    8   23 o   56.182   0.7421  3176.83   83.371  3101.47  117.928  3252.13  117.880   55.511   1.0622   56.852   1.0367 -1.340950 1.484267 
1 1 1   13    8   24 o   3.4580   1.0154   2.9832   11.544   2.3047   15.978   3.7241   16.696   3.3859   1.4141   3.5300   1.4575 -0.1441612 2.030739 
1 1 1   13    8   25 o   16.089   0.5755  260.023   18.517  255.950   26.215  264.080   26.159   15.963   0.8211   16.216   0.8066 -0.2528248 1.151031 
1 1 1   13    8   26 o   9.8818   0.7360   99.056   14.431  111.624   20.212   85.986   20.611   10.531   0.9596   9.2324   1.1162 1.298684 1.472032 
1 1 1   13    8   27 o   9.4371   0.7507   89.858   14.165   87.983   19.780   91.832   20.294   9.3363   1.0593   9.5380   1.0638 -0.2016840 1.501301 
1 1 1   13    8   28 o   22.504   0.5428  508.730   24.432  510.213   34.549  507.247   34.554   22.537   0.7665   22.471   0.7689 0.6592941E-01 1.085669 
1 1 1   13    8   29 o   16.463   0.5715  272.882   18.797  257.191   26.528  288.704   26.639   15.985   0.8298   16.941   0.7862 -0.9566565 1.143099 
1 1 1   13    8   30 o   21.092   0.5470  447.715   23.054  423.733   32.463  472.115   32.744   20.519   0.7910   21.665   0.7557 -1.145824 1.094004 
1 1 1   13    8   31 o   16.464   0.5731  273.014   18.870  275.470   26.611  270.531   26.762   16.539   0.8045   16.388   0.8165 0.1506405 1.146244 
1 1 1   13    8   32 o   6.7363   0.9971   48.256   13.283   63.778   18.682   32.389   18.888   7.9241   1.1788   5.5485   1.6085 2.375626 1.994254 
1 1 1   13    8   33 o   44.523   0.7941  1996.38   66.731  1965.51   81.563  2058.89  116.056   44.112   0.9245   44.935   1.2914 -0.8227196 1.588195 
1 1 1   13    8   34 o   8.2194   1.1347   79.191   16.618   92.222   20.141   51.406   29.410   9.5334   1.0563   6.9053   2.0087 2.628119 2.269493 
1 1 1   13    8   35 o   7.9354   1.2897   68.227   20.059   61.956   27.934   74.903   28.824   7.5458   1.8623   8.3249   1.7848 -0.7790947 2.579442 
1 1 1   13    8   36 o   6.9761   1.4788   52.098   19.992   0.0000   0.0000   52.098   19.992  ?   ?    6.9761   1.4788      ?      ? 
1 1 1   13    8   37 o   9.3754   1.1111   89.795   20.834   0.0000   0.0000   89.795   20.834  ?   ?    9.3754   1.1111      ?      ? 
1 1 1   13    8   38 o   14.544   0.7733  221.510   20.746  203.403   36.470  230.172   25.225   14.024   1.3003   15.065   0.8372 -1.041066 1.546505 
1 1 1   13    8   39 o   18.632   0.8136  358.299   30.281  381.416   43.141  335.850   42.514   19.239   1.1212   18.025   1.1793 1.214046 1.627236 
1 1 1   13    8   40 o   11.348   0.9808  135.615   22.250  131.175   31.469  140.053   31.464   11.152   1.4109   11.544   1.3628 -0.3912802 1.961591 
1 1 1   13    8   41 o   9.7066   1.0869   97.779   21.099   97.779   21.099   0.0000   0.0000   9.7066   1.0869  ?   ?       ?      ? 
1 1 1   13    8   42 o   6.0935   1.1983   44.633   15.183   51.328   18.299   29.841   27.200   6.8258   1.3877   5.3612   1.9541 1.464679 2.396685 
1 1 1   13    8   43 o   5.2447   1.2075   31.925   15.027   39.182   18.304   16.922   26.319   5.8621   1.5409   4.6273   1.8595 1.234781 2.415031 
1 1 1   13    8   44 o   10.796   0.8652  135.282   15.323  144.701   17.742  107.628   30.401   11.848   0.7487   9.7432   1.5601 2.104800 1.730463 
1 1 1   13    8   45 o   3.3244   1.0045   3.6438   11.766   10.341   13.493 -17.6134   24.039   3.4922   1.3534   3.1565   1.4847 0.3357968 2.009002 
1 1 1   13    8   46 o   4.8964   1.1199   28.444   14.755   45.672   18.933   1.7962   23.547   6.1313   1.5447   3.6615   1.6220 2.469838 2.239839 
1 1 1   13    8   47 o   5.3961   1.1479   36.993   13.360   38.126   19.776   36.041   18.120   5.4460   1.6630   5.3462   1.5828 0.9974480E-01 2.295841 
1 1 1   13    9    0 o   75.520   0.9015  5716.84  136.157  5649.76  192.268  5784.31  192.844   75.075   1.2805   75.965   1.2693 -0.8902817 1.803007 
1 1 1   13    9    1 o   10.304   0.5594  106.908   11.459   98.015   16.673  114.868   15.774   9.8951   0.8425   10.713   0.7362 -0.8182631 1.118807 
1 1 1   13    9    2 o   58.916   0.7493  3477.49   88.274  3551.46  124.638  3403.04  125.041   59.546   1.0466   58.286   1.0726 1.259861 1.498615 
1 1 1   13    9    3 o   68.052   0.8326  4641.23  113.303  4740.96  160.152  4541.29  160.317   68.786   1.1641   67.319   1.1907 1.467186 1.665248 
1 1 1   13    9    4 o   41.617   0.6099  1734.23   50.745  1682.47   71.764  1785.99   71.764   40.995   0.8753   42.238   0.8495 -1.243713 1.219746 
1 1 1   13    9    5 o   70.233   0.8584  4943.48  120.572  4999.52  170.507  4887.43  170.522   70.632   1.2070   69.835   1.2209 0.7980042 1.716813 
1 1 1   13    9    6 o   39.978   0.6010  1600.66   48.025  1664.94   67.863  1536.17   67.973   40.784   0.8320   39.173   0.8676 1.610527 1.202051 
1 1 1   13    9    7 o   62.668   1.1126  3941.11  139.411  4058.35  197.724  3825.20  196.594   63.597   1.5545   61.738   1.5922 1.858925 2.225177 
1 1 1   13    9    8 f   69.389   1.2014  4836.88  166.605  5071.24  236.280  4605.14  234.955   71.068   1.6624   67.711   1.7350 3.356949 2.402829 
1 1 1   13    9    9 o   14.361   0.7614  207.137   21.799  214.154   29.965  199.248   31.773   14.622   1.0247   14.101   1.1266 0.5205154 1.522882 
1 1 1   13    9   10 o   39.585   0.8499  1570.94   67.282  1595.52   95.053  1546.27   95.250   39.896   1.1913   39.273   1.2127 0.6222610 1.699898 
1 1 1   13    9   11 o   11.155   0.8241  124.578   18.385   0.0000   0.0000  124.578   18.385  ?   ?    11.155   0.8241      ?      ? 
1 1 1   13    9   12 o   45.278   0.9146  2053.02   82.826   0.0000   0.0000  2053.02   82.826  ?   ?    45.278   0.9146      ?      ? 
1 1 1   13    9   13 o   56.940   1.0503  3248.77  119.608   0.0000   0.0000  3248.77  119.608  ?   ?    56.940   1.0503      ?      ? 
1 1 1   13    9   14 o   19.249   0.7723  370.733   29.626  363.084   40.065  379.961   44.007   19.032   1.0525   19.466   1.1303 -0.4338074 1.544512 
1 1 1   13    9   15 o   83.766   1.1837  6908.11  188.568  6591.15  230.719  7545.83  327.262   81.005   1.4241   86.526   1.8911 -5.521278 2.367352 
1 1 1   13    9   16 o   17.664   0.6738  299.691   21.831  281.768   25.769  345.259   41.088   16.774   0.7681   18.554   1.1073 -1.779669 1.347628 
1 1 1   13    9   17 o   34.875   0.7048  1191.55   46.644  1135.35   56.913  1306.53   81.406   33.664   0.8453   36.087   1.1279 -2.422802 1.409517 
1 1 1   13    9   18 o   36.439   0.5932  1331.27   43.199  1281.45   61.318  1380.35   60.869   35.760   0.8574   37.117   0.8200 -1.357536 1.186330 
1 1 1   13    9   19 o   47.693   0.6705  2282.19   63.951  2288.78   90.571  2275.63   90.312   47.761   0.9482   47.624   0.9482 0.1373596 1.340912 
1 1 1   13    9   20 o   27.485   0.5503  757.245   30.249  766.076   42.930  748.537   42.628   27.644   0.7765   27.326   0.7800 0.3185921 1.100597 
1 1 1   13    9   21 o   32.616   0.5728  1067.01   37.364  1048.27   52.685  1085.97   52.998   32.327   0.8149   32.905   0.8053 -0.5773582 1.145671 
1 1 1   13    9   22 o   6.4164   1.0021   43.725   13.066   61.686   18.185   24.556   18.787   7.8254   1.1619   5.0074   1.6330 2.817993 2.004185 
1 1 1   13    9   23 o   26.306   0.5473  694.520   28.797  696.039   40.686  692.995   40.763   26.335   0.7725   26.277   0.7757 0.5802917E-01 1.094692 
1 1 1   13    9   24 f   19.840   0.5477  395.228   21.729  390.652   30.766  399.783   30.694   19.725   0.7799   19.955   0.7691 -0.2302952 1.095309 
1 1 1   13    9   25 o   13.494   0.6180  183.029   16.677  180.987   23.621  185.059   23.549   13.419   0.8801   13.570   0.8677 -0.1510811 1.235936 
1 1 1   13    9   26 o   9.7602   0.7244   96.310   14.082   86.492   19.947  106.064   19.882   9.2588   1.0772   10.262   0.9688 -1.002885 1.448745 
1 1 1   13    9   27 o   28.418   0.5547  811.823   31.513  781.264   44.447  842.711   44.686   27.877   0.7972   28.958   0.7716 -1.080360 1.109424 
1 1 1   13    9   28 o   21.197   0.5424  451.545   22.977  474.412   32.644  429.093   32.347   21.731   0.7511   20.663   0.7827 1.068045 1.084788 
1 1 1   13    9   29 o   26.273   0.5470  694.415   28.743  692.416   40.602  696.423   40.695   26.235   0.7738   26.311   0.7734 -0.7590103E-01 1.094023 
1 1 1   13    9   30 o   9.4774   0.7449   91.100   14.058   81.237   19.841  101.044   19.921   8.9551   1.1078   9.9996   0.9961 -1.044537 1.489767 
1 1 1   13    9   31 o   5.1839   1.0755   27.825   12.247   18.588   17.519   36.653   17.127   4.4960   1.5763   5.8719   1.4636 -1.375964 2.151000 
1 1 1   13    9   32 o   19.924   0.6733  393.497   25.347  378.695   30.853  424.230   44.456   19.390   0.7956   20.458   1.0865 -1.068787 1.346648 
1 1 1   13    9   33 f   31.573   0.7039  1002.82   42.037  990.216   51.523  1027.90   72.701   31.338   0.8221   31.807   1.1428 -0.4691639 1.407778 
1 1 1   13    9   34 o   3.5365   1.0703  -9.9601   14.409 -26.9364   18.852   13.884   22.343   2.5960   1.2471   4.4770   1.7398 -1.880995 2.140609 
1 1 1   13    9   35 o   11.096   1.0145  125.028   22.514   0.0000   0.0000  125.028   22.514  ?   ?    11.096   1.0145      ?      ? 
1 1 1   13    9   36 o   19.847   0.7914  397.913   31.413   0.0000   0.0000  397.913   31.413  ?   ?    19.847   0.7914      ?      ? 
1 1 1   13    9   37 o   3.4104   1.4524   0.9839   17.395   0.0000   0.0000   0.9839   17.395  ?   ?    3.4104   1.4524      ?      ? 
1 1 1   13    9   38 o   13.275   0.7929  180.665   19.930  182.431   34.215  179.758   24.519   13.267   1.2895   13.284   0.9229 -0.1711750E-01 1.585772 
1 1 1   13    9   39 o   9.0090   1.2047   89.357   20.908   86.343   29.419   92.433   29.722   8.8418   1.7256   9.1763   1.6815 -0.3344364 2.409315 
1 1 1   13    9   40 o   3.8699   1.4268   13.230   14.561   13.230   14.561   0.0000   0.0000   3.8699   1.4268  ?   ?       ?      ? 
1 1 1   13    9   41 o   7.9195   0.9986   64.781   15.817   64.781   15.817   0.0000   0.0000   7.9195   0.9986  ?   ?       ?      ? 
1 1 1   13    9   42 o   7.4954   1.0403   61.421   13.609   61.032   15.914   62.481   26.250   7.6569   1.0392   7.3340   1.8024 0.3228722 2.080568 
1 1 1   13    9   43 o   3.6000   1.0404   7.9701   11.663   13.017   13.580  -6.2096   22.763   3.7400   1.3781   3.4599   1.5591 0.2801080 2.080842 
1 1 1   13    9   44 o   3.3614   1.0092   4.6918   11.363   8.8924   13.261  -6.9135   22.043   3.3894   1.3336   3.3334   1.5149 0.5604124E-01 2.018316 
1 1 1   13    9   45 o   7.9033   1.0054   68.756   13.163   66.430   15.029   76.418   27.273   7.9268   0.9480   7.8799   1.7734 0.4687405E-01 2.010865 
1 1 1   13    9   46 o   5.2498   1.2262   30.710   14.980   18.640   18.726   52.165   24.966   4.1996   1.6029   6.3000   1.8559 -2.100374 2.452327 
1 1 1   13    9   47 o   6.0238   1.0885   45.552   13.153   44.835   19.180   46.189   18.073   5.9402   1.5850   6.1075   1.4923 -0.1673265 2.176946 
1 1 1   13   10    0 o  106.044   1.2036 11293.31  255.259 11219.95  360.663 11366.94  361.321  105.698   1.7061  106.390   1.6981 -0.6922760 2.407143 
1 1 1   13   10    1 o   80.512   0.9493  6499.27  152.858  6488.46  215.900  6510.14  216.449   80.445   1.3419   80.579   1.3431 -0.1340637 1.898586 
1 1 1   13   10    2 o   37.705   0.5764  1423.39   43.456  1460.44   61.380  1386.15   61.533   38.198   0.8034   37.213   0.8268 0.9851379 1.152861 
1 1 1   13   10    3 o   45.337   0.6335  2058.31   57.418  2121.66   81.192  1994.93   81.210   46.036   0.8818   44.638   0.9096 1.397625 1.266921 
1 1 1   13   10    4 o   77.224   0.9213  5977.83  142.286  5932.94  201.303  6022.65  201.142   76.933   1.3083   77.514   1.2975 -0.5810165 1.842558 
1 1 1   13   10    5 o   6.3029   0.7757   40.060   9.5433   36.017   12.830   45.067   14.279   5.8980   1.1288   6.7078   1.0643 -0.8098631 1.551419 
1 1 1   13   10    6 o   63.510   0.7961  4041.74  101.093  3923.73  142.982  4159.71  142.951   62.581   1.1424   64.439   1.1092 -1.857857 1.592287 
1 1 1   13   10    7 o   14.253   0.7376  203.594   21.003  206.364   29.172  200.613   30.264   14.354   1.0162   14.151   1.0693 0.2026129 1.475131 
1 1 1   13   10    8 o   86.832   1.4414  7593.60  250.165  7926.60  354.615  7263.70  352.964   88.739   1.9981   84.925   2.0781 3.814346 2.882841 
1 1 1   13   10    9 o   32.722   0.7837  1072.99   51.285  1070.14   72.613  1075.82   72.444   32.678   1.1110   32.765   1.1055 -0.8705139E-01 1.567339 
1 1 1   13   10   10 o   81.154   1.3649  6630.29  221.423  6880.60  313.694  6381.75  312.588   82.690   1.8968   79.618   1.9631 3.071609 2.729742 
1 1 1   13   10   11 o   39.178   0.8513  1536.85   66.702   0.0000   0.0000  1536.85   66.702  ?   ?    39.178   0.8513      ?      ? 
1 1 1   13   10   12 o   29.008   0.7600  842.348   44.092   0.0000   0.0000  842.348   44.092  ?   ?    29.008   0.7600      ?      ? 
1 1 1   13   10   13 o   71.197   1.2332  5085.33  175.595   0.0000   0.0000  5085.33  175.595  ?   ?    71.197   1.2332      ?      ? 
1 1 1   13   10   14 o   44.236   0.9134  1964.95   80.619  1796.14  113.113  2139.24  114.934   42.298   1.3371   46.173   1.2446 -3.875542 1.826702 
1 1 1   13   10   15 o   26.875   0.6553  699.288   33.108  656.170   39.895  794.680   59.339   25.597   0.7793   28.153   1.0539 -2.555498 1.310699 
1 1 1   13   10   16 o   24.780   0.6444  585.800   29.934  536.362   35.842  699.809   54.429   23.142   0.7744   26.418   1.0301 -3.276264 1.288757 
1 1 1   13   10   17 o   62.247   0.9546  3836.79  112.641  3720.11  137.762  4072.13  195.652   60.886   1.1313   63.608   1.5380 -2.721554 1.909230 
1 1 1   13   10   18 o   23.058   0.5397  532.764   24.887  538.370   35.221  527.174   35.170   23.179   0.7598   22.936   0.7667 0.2426968 1.079375 
1 1 1   13   10   19 o   15.131   0.5758  230.057   17.384  219.407   25.069  239.923   24.129   14.791   0.8474   15.471   0.7798 -0.6794748 1.151618 
1 1 1   13   10   20 o   19.751   0.5443  391.810   21.463  372.155   30.727  410.536   29.993   19.264   0.7975   20.237   0.7410 -0.9728832 1.088637 
1 1 1   13   10   21 o   24.293   0.5454  591.893   26.496  581.391   37.308  602.580   37.636   24.075   0.7748   24.510   0.7677 -0.4354782 1.090775 
1 1 1   13   10   22 o   26.235   0.5467  690.861   28.675  667.915   40.533  713.850   40.571   25.798   0.7856   26.673   0.7605 -0.8753529 1.093427 
1 1 1   13   10   23 o   19.633   0.5505  387.177   21.603  375.593   30.728  398.499   30.378   19.340   0.7944   19.925   0.7623 -0.5842476 1.101011 
1 1 1   13   10   24 o   19.051   0.5535  364.410   21.077  349.775   29.676  379.308   29.941   18.663   0.7950   19.438   0.7702 -0.7744141 1.106914 
1 1 1   13   10   25 o   41.879   0.6286  1763.96   52.636  1718.55   74.366  1809.56   74.511   41.336   0.8995   42.422   0.8782 -1.086128 1.257139 
1 1 1   13   10   26 o   21.485   0.5451  463.939   23.422  461.140   33.292  466.683   32.958   21.420   0.7771   21.550   0.7647 -0.1300621 1.090243 
1 1 1   13   10   27 o   15.782   0.5779  250.304   18.220  234.989   25.532  266.195   26.007   15.288   0.8350   16.275   0.7990 -0.9871740 1.155710 
1 1 1   13   10   28 o   9.8167   0.7272   97.347   14.272   97.992   19.940   96.669   20.436   9.8516   1.0120   9.7818   1.0446 0.6979942E-01 1.454426 
1 1 1   13   10   29 o   9.7861   0.7189   96.777   14.070   95.757   19.832   97.810   19.965   9.7340   1.0187   9.8382   1.0147 -0.1041641 1.437790 
1 1 1   13   10   30 o   8.4595   0.8906   75.041   14.414   62.230   21.096   86.259   19.741   7.6888   1.4243   9.2303   1.0694 -1.541530 1.781102 
1 1 1   13   10   31 o   5.4938   1.2160   31.897   14.997   20.005   25.665   38.063   18.480   5.0089   1.8848   5.9788   1.5370 -0.9699197 2.432039 
1 1 1   13   10   32 o   21.585   0.7982  473.898   34.367  439.063   48.927  507.823   48.284   20.786   1.1769   22.383   1.0786 -1.597025 1.596381 
1 1 1   13   10   33 o   27.732   0.7950  781.659   44.076  753.314   62.047  810.532   62.622   27.218   1.1398   28.245   1.1085 -1.027426 1.589978 
1 1 1   13   10   34 o   3.1403   1.0450 -25.9986   16.561 -14.9757   25.746 -33.7790   21.630   3.5696   1.6281   2.7110   1.3107 0.8585854 2.090072 
1 1 1   13   10   35 o   40.257   0.8814  1640.27   70.969   0.0000   0.0000  1640.27   70.969  ?   ?    40.257   0.8814      ?      ? 
1 1 1   13   10   36 o   12.360   0.9334  155.035   23.074   0.0000   0.0000  155.035   23.074  ?   ?    12.360   0.9334      ?      ? 
1 1 1   13   10   37 o   9.1772   1.1061   86.199   20.302   0.0000   0.0000   86.199   20.302  ?   ?    9.1772   1.1061      ?      ? 
1 1 1   13   10   38 o   19.862   0.6872  399.503   25.753  414.613   44.857  392.075   31.453   20.070   1.1175   19.654   0.8002 0.4164124 1.374426 
1 1 1   13   10   39 o   15.096   1.2224  236.800   36.907  236.800   36.907   0.0000   0.0000   15.096   1.2224  ?   ?       ?      ? 
1 1 1   13   10   40 f   12.252   0.7625  152.821   18.684  152.821   18.684   0.0000   0.0000   12.252   0.7625  ?   ?       ?      ? 
1 1 1   13   10   41 o   6.1423   1.2649   41.075   15.022   41.075   15.022   0.0000   0.0000   6.1423   1.2649  ?   ?       ?      ? 
1 1 1   13   10   42 o   3.5093   1.0158   5.7636   11.898   14.457   13.659 -21.5750   24.223   3.8723   1.3884   3.1463   1.4831 0.7259555 2.031583 
1 1 1   13   10   43 f   4.5521   1.1119   23.098   11.971   26.819   13.654   10.733   24.891   4.8772   1.3526   4.2269   1.7651 0.6502576 2.223774 
1 1 1   13   10   44 f   9.1905   0.9313   92.836   13.762   92.150   15.668   95.151   28.792   9.4111   0.8324   8.9699   1.6663 0.4412146 1.862625 
1 1 1   13   10   45 o   5.7831   1.1489   40.149   12.818   39.787   14.874   41.195   25.268   5.8861   1.2983   5.6802   1.8959 0.2059851 2.297832 
1 1 1   13   10   46 o   5.3269   1.2039   36.179   14.417   37.788   18.401   33.622   23.198   5.5139   1.5845   5.1399   1.8129 0.3740001 2.407802 
1 1 1   13   11    0 o   73.651   0.8829  5436.83  130.042  5522.46  183.658  5350.72  184.158   74.234   1.2370   73.067   1.2602 1.166374 1.765877 
1 1 1   13   11    1 o   55.883   0.7199  3127.40   80.456  3085.49  113.607  3169.57  113.956   55.507   1.0234   56.259   1.0128 -0.7520638 1.439801 
1 1 1   13   11    2 o   21.300   0.4939  454.067   21.036  465.716   29.738  442.400   29.761   21.573   0.6892   21.026   0.7077 0.5473423 0.9878762 
1 1 1   13   11    3 o   58.049   0.7435  3375.35   86.296  3288.51  121.923  3462.53  122.158   57.299   1.0639   58.798   1.0388 -1.498734 1.486943 
1 1 1   13   11    4 o   85.205   0.9992  7281.31  170.268  7293.22  240.875  7269.42  240.715   85.275   1.4123   85.135   1.4137 0.1394577 1.998332 
1 1 1   13   11    5 o   75.453   0.9046  5707.66  136.508  5716.56  193.174  5698.79  192.928   75.512   1.2791   75.394   1.2795 0.1174545 1.809176 
1 1 1   13   11    6 o   5.6891   1.1436   33.387   13.532   34.578   17.703   31.713   20.989   5.7658   1.5153   5.6124   1.7131 0.1533480 2.287143 
1 1 1   13   11    7 o   24.413   0.7274  597.397   35.499  611.497   49.835  582.871   50.581   24.707   1.0085   24.120   1.0485 0.5869408 1.454825 
1 1 1   13   11    8 o   38.327   0.8326  1472.54   63.815  1501.10   90.413  1444.19   90.084   38.698   1.1682   37.956   1.1867 0.7420654 1.665208 
1 1 1   13   11    9 o   38.254   0.8390  1469.82   64.013  1345.41   90.628  1593.67   90.427   36.631   1.2370   39.876   1.1338 -3.245056 1.678044 
1 1 1   13   11   10 o   25.187   0.7441  635.933   37.405  583.345   52.507  690.123   53.300   24.128   1.0881   26.247   1.0154 -2.118979 1.488275 
1 1 1   13   11   11 o   22.413   0.7453  502.891   33.407   0.0000   0.0000  502.891   33.407  ?   ?    22.413   0.7453      ?      ? 
1 1 1   13   11   12 o   56.512   1.0437  3201.02  117.962   0.0000   0.0000  3201.02  117.962  ?   ?    56.512   1.0437      ?      ? 
1 1 1   13   11   13 o   78.744   1.3340  6224.99  210.096   0.0000   0.0000  6224.99  210.096  ?   ?    78.744   1.3340      ?      ? 
1 1 1   13   11   14 o   38.133   1.2148  1459.27   92.646   0.0000   0.0000  1459.27   92.646  ?   ?    38.133   1.2148      ?      ? 
1 1 1   13   11   15 o   27.232   0.6621  736.546   33.646  724.910   40.655  761.841   59.942   26.904   0.7555   27.560   1.0875 -0.6552334 1.324195 
1 1 1   13   11   16 o   34.504   0.6889  1156.30   44.919  1086.15   54.426  1306.17   79.548   32.926   0.8265   36.082   1.1023 -3.155491 1.377755 
1 1 1   13   11   17 o   28.281   0.6715  792.666   35.972  773.150   44.013  831.933   62.430   27.776   0.7923   28.785   1.0844 -1.009596 1.343014 
1 1 1   13   11   18 o   23.160   0.6751  538.130   29.215  537.845   35.477  538.730   51.492   23.165   0.7658   23.154   1.1119 0.1038933E-01 1.350101 
1 1 1   13   11   19 o   20.523   0.5376  421.941   22.053  441.176   31.619  403.721   30.774   20.979   0.7536   20.067   0.7668 0.9111176 1.075101 
1 1 1   13   11   20 o   20.171   0.5424  407.967   21.879  412.897   31.316  403.266   30.580   20.290   0.7717   20.053   0.7625 0.2373447 1.084857 
1 1 1   13   11   21 o   9.1964   0.7632   85.170   14.017   79.390   19.715   91.078   19.933   8.8790   1.1102   9.5138   1.0476 -0.6347771 1.526419 
1 1 1   13   11   22 o   27.799   0.5516  775.884   30.662  796.008   43.355  755.745   43.371   28.161   0.7698   27.437   0.7904 0.7242146 1.103287 
1 1 1   13   11   23 o   8.8929   0.7711   79.781   13.689   73.835   19.286   85.818   19.433   8.5563   1.1270   9.2295   1.0528 -0.6732063 1.542241 
1 1 1   13   11   24 o   16.797   0.5632  283.428   18.913  277.628   26.908  289.091   26.588   16.626   0.8092   16.968   0.7835 -0.3420887 1.126366 
1 1 1   13   11   25 o   42.941   0.6381  1855.85   54.800  1857.85   77.741  1853.87   77.258   42.963   0.9047   42.919   0.9001 0.4451370E-01 1.276185 
1 1 1   13   11   26 o   12.129   0.6369  148.291   15.413  136.177   21.753  160.503   21.841   11.628   0.9354   12.630   0.8646 -1.002466 1.273770 
1 1 1   13   11   27 o   21.156   0.5425  449.747   22.953  445.828   32.411  453.690   32.510   21.063   0.7694   21.248   0.7650 -0.1854916 1.084974 
1 1 1   13   11   28 o   18.967   0.6999  370.860   24.657  342.226   42.969  384.918   30.107   18.373   1.1694   19.561   0.7696 -1.187960 1.399859 
1 1 1   13   11   29 o   8.1557   1.0829   69.130   16.094   70.187   28.617   68.642   19.463   8.0873   1.8140   8.2241   1.1833 -0.1368742 2.165788 
1 1 1   13   11   30 o   7.0279   1.1194   58.548   15.617   27.328   26.533   75.097   19.318   5.4497   1.9371   8.6062   1.1223 -3.156511 2.238707 
1 1 1   13   11   31 o   19.324   0.7152  394.457   25.476  331.612   43.745  426.712   31.339   18.059   1.2112   20.589   0.7611 -2.529896 1.430463 
1 1 1   13   11   32 o   5.4364   1.3450   27.967   18.047   29.880   25.625   26.084   25.422   5.5500   1.9086   5.3228   1.8957 0.2272511 2.690044 
1 1 1   13   11   33 o   21.083   0.6857  447.741   27.472  442.729   33.849  457.414   47.024   20.951   0.8078   21.215   1.1083 -0.2644272 1.371450 
1 1 1   13   11   34 o   15.348   0.8853  240.757   27.134  245.474   39.626  236.592   37.231   15.481   1.2798   15.214   1.2236 0.2672119 1.770589 
1 1 1   13   11   35 o   6.8862   1.1960   53.355   15.815   43.066   27.834   58.260   19.218   6.3514   1.9785   7.4209   1.3444 -1.069524 2.392059 
1 1 1   13   11   36 o   6.3282   1.1187   46.969   15.315   17.694   26.006   62.511   18.949   4.8521   1.8794   7.8043   1.2140 -2.952193 2.237377 
1 1 1   13   11   37 o   7.1925   1.1829   53.395   16.037   69.526   27.795   45.347   19.634   7.9328   1.7940   6.4522   1.5424 1.480618 2.365880 
1 1 1   13   11   38 o   12.952   0.7772  168.535   19.209  186.855   33.144  159.268   23.572   13.420   1.2349   12.484   0.9441 0.9358892 1.554436 
1 1 1   13   11   39 o   10.858   0.8552  119.377   17.579  112.704   21.388  133.269   30.861   10.464   1.0220   11.251   1.3715 -0.7871332 1.710397 
1 1 1   13   11   40 o   6.9980   1.1002   50.881   15.399   50.881   15.399   0.0000   0.0000   6.9980   1.1002  ?   ?       ?      ? 
1 1 1   13   11   41 o   7.5995   0.9990   59.858   15.184   59.858   15.184   0.0000   0.0000   7.5995   0.9990  ?   ?       ?      ? 
1 1 1   13   11   42 o   8.1082   0.9379   68.224   15.210   68.224   15.210   0.0000   0.0000   8.1082   0.9379  ?   ?       ?      ? 
1 1 1   13   11   43 o   7.9937   0.9748   65.907   13.255   60.361   15.184   83.662   27.168   7.5621   1.0040   8.4252   1.6713 -0.8631001 1.949670 
1 1 1   13   11   44 o   4.1562   1.0752   10.107   11.215   0.7788   13.095   35.785   21.726   2.8756   1.2429   5.4368   1.7548 -2.561130 2.150407 
1 1 1   13   11   45 o   3.8430   1.0576   4.3862   11.730  -7.2632   13.957   32.402   21.644   2.5687   1.1817   5.1172   1.7545 -2.548458 2.115286 
1 1 1   13   11   46 o   4.7490   1.2089   26.212   14.148   20.894   17.554   36.069   23.899   4.2660   1.5675   5.2321   1.8407 -0.9661160 2.417714 
1 1 1   13   12    0 o   66.589   0.8159  4443.15  108.660  4476.53  153.438  4409.56  153.900   66.840   1.1478   66.337   1.1600 0.5032501 1.631865 
1 1 1   13   12    1 o   31.697   0.5339  1006.00   33.824  1047.74   47.840  964.279   47.829   32.355   0.7393   31.039   0.7705 1.316483 1.067794 
1 1 1   13   12    2 o   6.9752   0.7743   49.361   10.095   72.379   15.144   30.954   13.542   8.5023   0.8906   5.4481   1.2668 3.054173 1.548549 
1 1 1   13   12    3 o   66.431   0.8177  4422.92  108.632  4471.82  153.561  4373.95  153.697   66.800   1.1494   66.063   1.1633 0.7367554 1.635335 
1 1 1   13   12    4 o   69.085   0.8451  4784.82  116.750  4678.18  165.141  4891.37  165.079   68.313   1.2087   69.856   1.1816 -1.543022 1.690279 
1 1 1   13   12    5 o   11.430   0.5520  130.786   12.618  131.751   17.809  129.814   17.881   11.472   0.7762   11.388   0.7851 0.8478069E-01 1.104036 
1 1 1   13   12    6 o   16.395   0.7266  269.414   23.771  246.438   33.337  293.179   33.905   15.683   1.0628   17.108   0.9909 -1.424913 1.453124 
1 1 1   13   12    7 o   8.0896   0.9702   66.822   15.273   68.178   20.722   65.209   22.597   8.2457   1.2566   7.9336   1.4786 0.3120785 1.940387 
1 1 1   13   12    8 o   71.300   1.2314  5111.67  175.543  4984.04  248.758  5238.27  247.757   70.408   1.7665   72.192   1.7159 -1.784248 2.462748 
1 1 1   13   12    9 o   80.649   1.3592  6549.28  219.199  6426.23  310.621  6671.35  309.370   79.888   1.9441   81.410   1.9001 -1.521828 2.718426 
1 1 1   13   12   10 o   27.412   0.7507  753.130   41.157  746.398   58.040  759.939   58.370   27.289   1.0635   27.535   1.0599 -0.2466221 1.501439 
1 1 1   13   12   11 o   11.411   0.8595  130.420   19.616   0.0000   0.0000  130.420   19.616  ?   ?    11.411   0.8595      ?      ? 
1 1 1   13   12   12 o   40.892   0.8672  1674.95   70.919   0.0000   0.0000  1674.95   70.919  ?   ?    40.892   0.8672      ?      ? 
1 1 1   13   12   13 o   54.895   1.0251  3021.20  112.546   0.0000   0.0000  3021.20  112.546  ?   ?    54.895   1.0251      ?      ? 
1 1 1   13   12   14 o   46.744   0.9431  2198.60   87.811  1956.06  123.366  2447.67  125.017   44.117   1.3982   49.372   1.2661 -5.255577 1.886214 
1 1 1   13   12   15 o   33.230   0.6805  1072.06   42.717  1006.65   51.734  1212.22   75.729   31.699   0.8160   34.761   1.0893 -3.061895 1.361038 
1 1 1   13   12   16 f   48.495   0.8005  2290.77   73.859  2144.43   90.102  2590.50  128.952   46.233   0.9744   50.757   1.2703 -4.523975 1.600996 
1 1 1   13   12   17 o   30.484   0.6768  919.099   39.154  891.173   47.946  975.005   67.839   29.815   0.8041   31.153   1.0888 -1.338047 1.353516 
1 1 1   13   12   18 o   26.726   0.6784  717.721   34.114  719.044   41.721  715.052   59.256   26.780   0.7789   26.671   1.1109 0.1099148 1.356772 
1 1 1   13   12   19 o   48.876   0.6797  2399.56   66.436  2440.46   94.092  2358.90   93.818   49.292   0.9544   48.459   0.9680 0.8337097 1.359412 
1 1 1   13   12   20 o   35.314   0.5837  1251.99   41.223  1236.21   58.492  1267.57   58.105   35.092   0.8334   35.537   0.8175 -0.4447823 1.167452 
1 1 1   13   12   21 o   17.389   0.5717  303.377   19.873  310.663   28.665  296.633   27.577   17.590   0.8148   17.189   0.8022 0.4007053 1.143425 
1 1 1   13   12   22 o   26.625   0.5511  712.490   29.315  679.728   41.680  744.563   41.238   26.015   0.8011   27.234   0.7571 -1.218729 1.102226 
1 1 1   13   12   23 o   17.622   0.5670  311.727   19.971  315.363   28.826  308.371   27.696   17.720   0.8134   17.524   0.7902 0.1954041 1.134020 
1 1 1   13   12   24 o   33.423   0.7147  1139.04   44.776  1086.63   77.423  1165.38   54.885   32.792   1.1805   34.054   0.8059 -1.262432 1.429354 
1 1 1   13   12   25 o   27.008   0.6894  748.146   34.625  699.339   60.444  771.985   42.243   26.299   1.1492   27.717   0.7620 -1.417770 1.378864 
1 1 1   13   12   26 o   22.004   0.6726  489.161   27.654  483.112   48.562  492.065   33.641   21.875   1.1100   22.133   0.7600 -0.2577782 1.345236 
1 1 1   13   12   27 o   4.5127   1.1641   17.570   13.525   8.8858   23.625   21.804   16.496   4.3335   1.7546   4.6918   1.5302 -0.3583007 2.328165 
1 1 1   13   12   28 o   16.601   0.6990  278.770   21.910  277.145   37.745  279.596   26.908   16.537   1.1412   16.665   0.8073 -0.1282730 1.397923 
1 1 1   13   12   29 o   18.358   0.5579  339.664   20.412  304.198   28.625  376.357   29.115   17.377   0.8236   19.340   0.7527 -1.963177 1.115776 
1 1 1   13   12   30 o   28.642   0.5607  825.946   32.110  849.885   45.826  802.856   45.006   29.051   0.7887   28.234   0.7970 0.8172836 1.121310 
1 1 1   13   12   31 o   11.836   0.7991  136.848   18.389  121.005   22.970  165.117   30.684   10.930   1.0508   12.742   1.2041 -1.812216 1.598122 
1 1 1   13   12   32 o   12.967   0.7928  169.702   19.813  166.468   24.792  175.418   32.960   12.824   0.9666   13.110   1.2570 -0.2858477 1.585696 
1 1 1   13   12   33 o   9.5286   1.0003   88.488   17.590   54.870   22.246  144.571   28.732   7.1514   1.5958   11.906   1.2066 -4.754293 2.000660 
1 1 1   13   12   34 o   4.1629   1.2349   4.5325   15.346   9.9852   30.551   2.6924   17.748   4.7895   1.9739   3.5362   1.4845 1.253333 2.469829 
1 1 1   13   12   35 o   4.3239   1.1929   12.643   14.466   15.529   23.879   10.970   18.182   4.6314   1.7989   4.0165   1.5670 0.6148391 2.385737 
1 1 1   13   12   36 o   7.8312   1.0437   60.526   15.565   84.334   26.434   47.891   19.257   9.0013   1.4684   6.6612   1.4835 2.340079 2.087324 
1 1 1   13   12   37 o   7.0010   1.1881   55.829   15.931   46.617   27.470   60.498   19.556   6.4817   1.9557   7.5204   1.3498 -1.038704 2.376278 
1 1 1   13   12   38 o   6.5524   1.2197   48.279   15.741   50.138   19.365   44.658   27.026   6.7768   1.4710   6.3281   1.9460 0.4486303 2.439431 
1 1 1   13   12   39 o   5.6602   1.2500   35.162   15.253   35.097   18.858   35.283   25.936   5.6231   1.6003   5.6972   1.9207 -0.7416201E-01 2.499985 
1 1 1   13   12   40 o   12.407   0.7431  156.812   18.441  156.812   18.441   0.0000   0.0000   12.407   0.7431  ?   ?       ?      ? 
1 1 1   13   12   41 o   7.7515   1.0277   62.564   15.933   62.564   15.933   0.0000   0.0000   7.7515   1.0277  ?   ?       ?      ? 
1 1 1   13   12   42 f   7.7739   0.9715   63.124   15.104   63.124   15.104   0.0000   0.0000   7.7739   0.9715  ?   ?       ?      ? 
1 1 1   13   12   43 o   4.8321   1.1607   24.182   11.879   21.531   13.581   32.810   24.503   4.3833   1.3846   5.2809   1.8632 -0.8976197 2.321314 
1 1 1   13   12   44 o   3.9373   1.1082   10.381   11.589   6.0215   13.353   23.684   23.327   3.1883   1.3084   4.6862   1.7889 -1.497841 2.216355 
1 1 1   13   12   45 o   8.3824   1.0197   84.163   14.097   86.546   16.348   77.256   27.834   9.0227   0.9059   7.7420   1.8271 1.280703 2.039325 
1 1 1   13   12   46 o   4.8231   1.1716   24.134   13.658   11.892   16.712   48.753   23.700   3.6576   1.4776   5.9886   1.8187 -2.330973 2.343277 
1 1 1   13   13    0 o   31.915   0.5318  1019.69   33.940  1038.94   47.963  1000.39   48.035   32.217   0.7444   31.613   0.7597 0.6039162 1.063605 
1 1 1   13   13    1 o   28.810   0.5197  831.033   29.921  872.324   42.447  790.254   42.183   29.522   0.7189   28.098   0.7507 1.424170 1.039379 
1 1 1   13   13    2 o   48.776   0.6628  2383.56   64.615  2481.94   91.466  2285.56   91.294   49.782   0.9187   47.770   0.9556 2.012924 1.325533 
1 1 1   13   13    3 o   52.677   0.6948  2779.69   73.199  2819.53  103.517  2739.84  103.520   53.055   0.9756   52.299   0.9897 0.7564659 1.389689 
1 1 1   13   13    4 o   3.5393   0.9095   8.8061   8.8123   0.9776   12.519   16.494   12.407   2.9626   1.2455   4.1159   1.3258 -1.153296 1.819072 
1 1 1   13   13    5 o   27.092   0.6296  726.992   32.375  760.010   55.906  710.333   39.711   27.544   1.0148   26.639   0.7453 0.9045200 1.259144 
1 1 1   13   13    6 o   58.698   1.0602  3459.10  124.448  3443.59  177.262  3474.17  174.756   58.566   1.5134   58.829   1.4853 -0.2637138 2.120452 
1 1 1   13   13    7 o   55.077   1.0182  3045.26  112.145  3027.30  159.430  3062.84  157.776   54.915   1.4516   55.240   1.4281 -0.3248558 2.036326 
1 1 1   13   13    8 o   59.633   1.0774  3573.51  128.422  3724.82  182.127  3423.90  181.109   60.894   1.4954   58.373   1.5513 2.521503 2.154742 
1 1 1   13   13    9 o   29.144   0.7587  851.455   44.223  846.956   62.452  855.980   62.630   29.066   1.0743   29.221   1.0717 -0.1545982 1.517429 
1 1 1   13   13   10 o   4.6228   1.7681   14.610   22.815   0.0000   0.0000   14.610   22.815  ?   ?    4.6228   1.7681      ?      ? 
1 1 1   13   13   11 o   97.060   1.5858  9475.70  307.832   0.0000   0.0000  9475.70  307.832  ?   ?    97.060   1.5858      ?      ? 
1 1 1   13   13   12 o   26.694   0.7562  713.602   40.375   0.0000   0.0000  713.602   40.375  ?   ?    26.694   0.7562      ?      ? 
1 1 1   13   13   13 o   30.924   0.7943  957.854   49.124   0.0000   0.0000  957.854   49.124  ?   ?    30.924   0.7943      ?      ? 
1 1 1   13   13   14 o   54.202   0.8467  2844.02   87.515  2622.78  106.795  3296.30  152.696   51.134   1.0443   57.270   1.3331 -6.135483 1.693426 
1 1 1   13   13   15 o   17.474   0.6422  277.486   20.969  231.794   24.831  391.068   39.150   15.207   0.8165   19.741   0.9916 -4.534218 1.284467 
1 1 1   13   13   16 f   49.013   0.8266  2394.01   76.499  2352.00   93.455  2479.33  133.178   48.409   0.9653   49.617   1.3421 -1.208591 1.653136 
1 1 1   13   13   17 o   39.732   0.7532  1585.24   56.533  1583.10   69.362  1589.47   97.573   39.724   0.8731   39.741   1.2276 -0.1693726E-01 1.506422 
1 1 1   13   13   18 o   12.269   0.7736  143.018   18.264  122.842   22.409  182.937   31.521   11.056   1.0134   13.481   1.1691 -2.424993 1.547193 
1 1 1   13   13   19 o   33.358   0.5747  1116.45   38.323  1165.17   54.722  1069.55   53.688   34.074   0.8030   32.643   0.8224 1.430893 1.149377 
1 1 1   13   13   20 o   17.925   0.6813  324.558   22.547  319.301   40.446  326.928   27.158   17.799   1.1362   18.050   0.7523 -0.2509270 1.362659 
1 1 1   13   13   21 o   41.313   0.7662  1723.83   59.615  1709.24  103.181  1731.15   73.039   41.127   1.2544   41.500   0.8800 -0.3728218 1.532316 
1 1 1   13   13   22 o   23.285   0.7704  547.678   35.695  481.725   50.205  615.102   50.762   21.854   1.1487   24.716   1.0269 -2.862064 1.540761 
1 1 1   13   13   23 o   11.691   0.9147  139.827   21.063  112.840   29.913  166.364   29.663   10.545   1.4183   12.836   1.1555 -2.290350 1.829389 
1 1 1   13   13   24 o   7.6063   1.0692   64.410   14.899   47.826   25.568   72.937   18.333   6.7136   1.8465   8.4989   1.0786 -1.785312 2.138429 
1 1 1   13   13   25 o   5.0580   1.1553   26.008   13.760   11.833   23.399   33.501   17.013   4.4771   1.7683   5.6390   1.4872 -1.161870 2.310584 
1 1 1   13   13   26 o   12.155   0.6502  149.881   15.614  177.763   22.196  122.565   21.970   13.290   0.8351   11.020   0.9968 2.269621 1.300344 
1 1 1   13   13   27 o   26.286   0.5461  695.891   28.655  645.117   40.462  746.984   40.588   25.317   0.7991   27.254   0.7446 -1.937208 1.092251 
1 1 1   13   13   28 o   4.8894   1.0945   24.245   12.057   27.191   16.644   20.991   17.490   5.1119   1.5178   4.6669   1.5772 0.4450130 2.188907 
1 1 1   13   13   29 f   14.219   0.6075  203.835   17.274  203.772   24.560  203.896   24.299   14.216   0.8638   14.222   0.8543 -0.5623817E-02 1.214913 
1 1 1   13   13   30 f   10.607   0.7341  113.940   15.567  112.600   22.256  115.224   21.783   10.544   1.0554   10.670   1.0207 -0.1265545 1.468262 
1 1 1   13   13   31 o   11.309   0.9726  145.087   19.073  173.110   23.964   96.657   31.503   13.089   0.9154   9.5280   1.7163 3.561280 1.945134 
1 1 1   13   13   32 o   16.317   0.7256  261.983   22.717  243.409   27.968  297.989   38.942   15.518   0.9012   17.116   1.1376 -1.597699 1.451277 
1 1 1   13   13   33 o   7.1197   1.1811   51.246   16.443   36.387   20.843   75.736   26.759   5.8381   1.6889   8.4014   1.6514 -2.563267 2.362136 
1 1 1   13   13   34 o   11.739   0.9452  149.382   19.290  125.411   36.327  158.796   22.765   10.959   1.6573   12.519   0.9092 -1.559117 1.890353 
1 1 1   13   13   35 f   6.4751   1.2180   46.904   15.718   38.585   27.153   51.096   19.275   6.0485   1.9628   6.9017   1.4429 -0.8531981 2.436049 
1 1 1   13   13   36 o   18.770   0.6741  351.148   24.350  388.003   41.213  331.384   30.181   19.469   1.0584   18.071   0.8350 1.397408 1.348180 
1 1 1   13   13   37 o   7.8450   1.1121   66.176   16.266   65.707   19.999   67.094   27.959   7.9528   1.2574   7.7372   1.8347 0.2156477 2.224165 
1 1 1   13   13   38 o   10.215   0.9941  119.542   17.499  134.213   21.401   89.943   30.398   11.447   0.9348   8.9838   1.7547 2.462894 1.988205 
1 1 1   13   13   39 o   10.298   0.9000  111.812   17.508  112.412   21.575  110.654   29.960   10.425   1.0348   10.172   1.4727 0.2534952 1.799916 
1 1 1   13   13   40 o   9.0266   0.8961   83.840   16.178   83.840   16.178   0.0000   0.0000   9.0266   0.8961  ?   ?       ?      ? 
1 1 1   13   13   41 o   5.9039   1.2649   38.410   14.486   38.410   14.486   0.0000   0.0000   5.9039   1.2649  ?   ?       ?      ? 
1 1 1   13   13   42 o   8.0234   0.9760   67.671   15.662   67.671   15.662   0.0000   0.0000   8.0234   0.9760  ?   ?       ?      ? 
1 1 1   13   13   43 o   2.7982   0.9248 -10.5716   10.977 -12.0718   12.733  -6.2297   21.662   2.2796   1.0748   3.3167   1.5052 -1.037117 1.849558 
1 1 1   13   13   44 f   5.4727   1.0826   40.202   13.341   50.000   15.777   15.615   24.992   6.6442   1.2327   4.3011   1.7801 2.343040 2.165242 
1 1 1   13   13   45 o   2.2606   1.0652 -10.8850   12.474 -10.8850   12.474   0.0000   0.0000   2.2606   1.0652  ?   ?       ?      ? 
1 1 1   13   14    0 f   46.792   0.7819  2184.44   69.088  2223.34  119.819  2165.06   84.561   47.087   1.2723   46.497   0.9093 0.5895157 1.563859 
1 1 1   13   14    1 o   44.724   0.6269  2004.14   56.016  2107.95   79.260  1900.54   79.178   45.883   0.8637   43.564   0.9087 2.318810 1.253729 
1 1 1   13   14    2 o   39.771   0.5924  1583.67   47.120  1581.33   66.800  1585.99   66.477   39.742   0.8404   39.801   0.8351 -0.5886841E-01 1.184801 
1 1 1   13   14    3 o   76.429   0.9110  5858.43  139.251  5861.32  196.996  5855.55  196.865   76.448   1.2884   76.410   1.2882 0.3757477E-01 1.821956 
1 1 1   13   14    4 o   23.552   0.5120  555.187   24.113  568.667   34.256  541.948   33.949   23.836   0.7186   23.269   0.7295 0.5670414 1.023980 
1 1 1   13   14    5 o   18.419   0.6096  337.408   21.361  347.322   36.579  332.277   26.314   18.619   0.9823   18.219   0.7221 0.3998852 1.219177 
1 1 1   13   14    6 o   32.244   0.7681  1041.99   49.528  1055.28   70.727  1029.20   69.378   32.445   1.0899   32.042   1.0826 0.4028206 1.536238 
1 1 1   13   14    7 o   48.705   0.9409  2381.15   91.646  2385.86  130.517  2376.57  128.716   48.751   1.3386   48.658   1.3227 0.9285736E-01 1.881825 
1 1 1   13   14    8 o   34.659   0.8005  1206.61   55.383  1126.41   78.655  1285.47   77.995   33.511   1.1736   35.807   1.0891 -2.295425 1.601057 
1 1 1   13   14    9 o   24.535   0.7377  604.607   36.125  640.252   50.670  567.759   51.518   25.274   1.0024   23.796   1.0825 1.478355 1.475350 
1 1 1   13   14   10 o   39.376   0.8477  1553.21   66.755   0.0000   0.0000  1553.21   66.755  ?   ?    39.376   0.8477      ?      ? 
1 1 1   13   14   11 o   23.849   0.7365  569.583   35.130   0.0000   0.0000  569.583   35.130  ?   ?    23.849   0.7365      ?      ? 
1 1 1   13   14   12 o   30.214   0.7692  914.330   46.480   0.0000   0.0000  914.330   46.480  ?   ?    30.214   0.7692      ?      ? 
1 1 1   13   14   13 o   16.667   0.7870  278.306   26.232   0.0000   0.0000  278.306   26.232  ?   ?    16.667   0.7870      ?      ? 
1 1 1   13   14   14 o   24.035   0.6492  558.398   29.334  521.301   35.324  640.830   52.655   22.807   0.7744   25.264   1.0421 -2.456997 1.298363 
1 1 1   13   14   15 o   12.604   0.8436  157.743   21.121  142.252   27.966  178.312   32.225   11.894   1.1756   13.314   1.2102 -1.420292 1.687171 
1 1 1   13   14   16 o   48.031   0.9534  2325.42   91.564  2259.61  129.241  2391.75  129.743   47.344   1.3649   48.718   1.3316 -1.374142 1.906848 
1 1 1   13   14   17 o   12.915   0.8851  168.542   22.787  182.537   32.041  154.218   32.415   13.464   1.1899   12.366   1.3106 1.097515 1.770171 
1 1 1   13   14   18 o   12.079   0.8957  147.420   21.595  151.089   29.843  143.387   31.289   12.241   1.2190   11.917   1.3128 0.3239546 1.791437 
1 1 1   13   14   19 o   27.990   0.6817  796.223   35.593  764.354   62.248  811.703   43.384   27.540   1.1301   28.440   0.7627 -0.9001560 1.363451 
1 1 1   13   14   20 f   42.023   0.7681  1774.32   60.812  1796.49  105.750  1763.36   74.332   42.164   1.2540   41.882   0.8874 0.2816658 1.536247 
1 1 1   13   14   21 o   3.8876   1.0716   6.8532   13.324 -19.7946   23.593   19.332   16.145   3.2696   1.5155   4.5056   1.5154 -1.236031 2.143168 
1 1 1   13   14   22 o   44.201   0.7935  1976.72   66.233  1987.81   81.398  1955.00  113.943   44.451   0.9156   43.951   1.2962 0.5001526 1.586995 
1 1 1   13   14   23 o   16.295   0.5741  266.681   18.698  276.262   27.004  257.857   25.915   16.576   0.8146   16.014   0.8091 0.5610561 1.148131 
1 1 1   13   14   24 o   5.6689   1.1559   34.735   15.359   50.396   19.323   7.8633   25.311   6.9182   1.4432   4.4196   1.8061 2.498572 2.311898 
1 1 1   13   14   25 o   11.759   0.8143  139.818   18.283  139.659   22.708  140.110   30.830   11.770   0.9646   11.749   1.3121 0.2126503E-01 1.628510 
1 1 1   13   14   26 o   11.791   0.6563  140.831   15.390  133.254   22.606  147.376   21.010   11.488   0.9839   12.094   0.8686 -0.6062937 1.312506 
1 1 1   13   14   27 o   11.826   0.6437  141.615   15.158  154.807   21.258  127.971   21.619   12.394   0.8576   11.257   0.9602 1.136424 1.287422 
1 1 1   13   14   28 o   22.911   0.5446  528.388   24.944  511.781   35.201  545.139   35.352   22.547   0.7806   23.274   0.7595 -0.7273579 1.089101 
1 1 1   13   14   29 o   34.031   0.5798  1167.17   39.441  1120.10   55.573  1214.95   55.986   33.336   0.8335   34.727   0.8061 -1.391632 1.159551 
1 1 1   13   14   30 f   21.242   0.5574  454.845   23.651  448.388   34.155  460.793   32.782   21.093   0.8096   21.391   0.7663 -0.2984905 1.114750 
1 1 1   13   14   31 o   12.605   0.7844  157.481   19.341  143.684   24.496  180.321   31.516   11.904   1.0289   13.306   1.1843 -1.401772 1.568836 
1 1 1   13   14   32 o   20.431   0.6920  424.321   26.848  427.185   33.205  418.913   45.626   20.574   0.8070   20.287   1.1245 0.2868176 1.384071 
1 1 1   13   14   33 o   16.220   0.7274  264.744   22.644  258.038   28.142  277.061   38.139   15.967   0.8813   16.473   1.1576 -0.5063944 1.454888 
1 1 1   13   14   34 o   12.522   0.8831  162.611   19.961  157.064   36.918  164.902   23.729   12.297   1.5011   12.747   0.9308 -0.4501762 1.766286 
1 1 1   13   14   35 o   12.538   0.7978  161.525   18.882  159.650   32.445  162.486   23.220   12.432   1.3049   12.644   0.9182 -0.2120352 1.595529 
1 1 1   13   14   36 o   5.2769   1.2086   27.306   12.751   25.825   14.412   32.645   27.358   4.9039   1.4001   5.6500   1.9704 -0.7460537 2.417239 
1 1 1   13   14   37 o   4.3359   1.1929   11.937   14.446   5.7166   17.939   23.412   24.365   3.6644   1.5116   5.0075   1.8457 -1.343122 2.385742 
1 1 1   13   14   38 o   3.3691   1.0455  -3.4385   13.889   5.7637   17.256 -20.3691   23.406   3.5934   1.4825   3.1447   1.4746 0.4487417 2.090999 
1 1 1   13   14   39 o   7.7449   1.1079   64.953   16.075   59.642   20.079   74.432   26.827   7.3753   1.4127   8.1145   1.7071 -0.7391672 2.215829 
1 1 1   13   14   40 o   14.162   0.8851  206.686   25.071  206.686   25.071   0.0000   0.0000   14.162   0.8851  ?   ?       ?      ? 
1 1 1   13   14   41 o   8.0936   0.9745   68.411   15.774   68.411   15.774   0.0000   0.0000   8.0936   0.9745  ?   ?       ?      ? 
1 1 1   13   14   42 o   8.6298   0.8910   77.855   15.378   77.855   15.378   0.0000   0.0000   8.6298   0.8910  ?   ?       ?      ? 
1 1 1   13   14   43 o   8.1389   0.9346   69.940   15.213   69.940   15.213   0.0000   0.0000   8.1389   0.9346  ?   ?       ?      ? 
1 1 1   13   14   44 o   9.0457   0.8758   86.605   15.844   86.605   15.844   0.0000   0.0000   9.0457   0.8758  ?   ?       ?      ? 
1 1 1   13   14   45 o   5.8238   1.2073   39.337   13.600   39.337   13.600   0.0000   0.0000   5.8238   1.2073  ?   ?       ?      ? 
1 1 1   13   15    0 o   34.459   0.7799  1188.83   53.747   0.0000   0.0000  1188.83   53.747  ?   ?    34.459   0.7799      ?      ? 
1 1 1   13   15    1 o   96.890   1.3376  9304.73  246.041  9929.86  426.482  8992.88  301.222   99.190   2.1498   94.591   1.5922 4.599388 2.675252 
1 1 1   13   15    2 o   57.510   0.8852  3260.51   96.521  3497.20  167.982  3143.85  117.933   59.014   1.4232   56.006   1.0529 3.007973 1.770343 
1 1 1   13   15    3 o   50.238   0.8103  2485.87   77.063  2669.13  134.585  2396.47   93.998   51.570   1.3049   48.906   0.9610 2.664597 1.620563 
1 1 1   13   15    4 o   61.249   0.9305  3703.16  108.033  3959.28  187.972  3576.82  132.015   62.771   1.4973   59.728   1.1051 3.043091 1.860968 
1 1 1   13   15    5 o   36.816   0.7198  1374.15   49.546  1313.75   86.212  1403.94   60.542   36.190   1.1911   37.443   0.8085 -1.252861 1.439573 
1 1 1   13   15    6 o   26.819   0.7284  720.526   39.054  749.287   55.921  693.142   54.565   27.341   1.0226   26.296   1.0375 1.045202 1.456798 
1 1 1   13   15    7 o   4.5855   1.1412   16.672   13.340   7.9718   17.915   27.498   19.984   3.8908   1.5440   5.2803   1.6808 -1.389521 2.282308 
1 1 1   13   15    8 o   22.475   0.7172  506.367   32.235  508.840   46.048  503.990   45.139   22.528   1.0220   22.422   1.0066 0.1067600 1.434477 
1 1 1   13   15    9 o   26.081   0.7446  683.913   38.671  608.922   54.570  759.557   54.807   24.638   1.1075   27.525   0.9956 -2.887465 1.489183 
1 1 1   13   15   10 o   23.021   0.7354  530.721   33.860   0.0000   0.0000  530.721   33.860  ?   ?    23.021   0.7354      ?      ? 
1 1 1   13   15   11 o   41.560   0.8716  1730.98   72.445   0.0000   0.0000  1730.98   72.445  ?   ?    41.560   0.8716      ?      ? 
1 1 1   13   15   12 o   4.7648   1.5232   22.370   16.399   0.0000   0.0000   22.370   16.399  ?   ?    4.7648   1.5232      ?      ? 
1 1 1   13   15   13 o   38.268   0.8420  1468.50   64.445   0.0000   0.0000  1468.50   64.445  ?   ?    38.268   0.8420      ?      ? 
1 1 1   13   15   14 o   34.884   0.8192  1222.55   57.096  1147.39   79.587  1302.25   81.956   33.777   1.1781   35.991   1.1386 -2.213993 1.638383 
1 1 1   13   15   15 o   4.7804   1.2143   19.731   14.639   22.302   18.593   15.538   23.743   4.8451   1.6262   4.7156   1.8037 0.1294889 2.428598 
1 1 1   13   15   16 f   16.031   0.8036  258.751   25.758  265.049   36.338  252.390   36.517   16.229   1.1196   15.833   1.1532 0.3953199 1.607249 
1 1 1   13   15   17 o   11.407   0.9248  131.389   21.095  128.685   29.760  134.119   29.906   11.288   1.3182   11.526   1.2973 -0.2376671 1.849512 
1 1 1   13   15   18 o   13.399   0.7396  175.363   19.159  161.178   23.802  201.468   32.290   12.661   0.9400   14.137   1.1420 -1.476017 1.479111 
1 1 1   13   15   19 o   41.005   0.6209  1690.02   50.913  1696.42   72.403  1683.76   71.609   41.081   0.8812   40.929   0.8748 0.1520691 1.241709 
1 1 1   13   15   20 o   26.396   0.5444  700.400   28.699  675.871   41.224  723.468   39.977   25.944   0.7945   26.849   0.7445 -0.9047241 1.088799 
1 1 1   13   15   21 o   33.749   0.5769  1144.61   38.933  1132.25   55.372  1156.70   54.753   33.567   0.8248   33.931   0.8068 -0.3641129 1.153792 
1 1 1   13   15   22 o   12.208   0.6499  151.004   15.765  138.946   23.027  161.643   21.630   11.741   0.9806   12.676   0.8532 -0.9348450 1.299819 
1 1 1   13   15   23 o   21.460   0.5430  463.132   23.282  445.462   33.193  480.245   32.665   21.054   0.7883   21.866   0.7469 -0.8120232 1.085956 
1 1 1   13   15   24 o   23.595   0.5500  561.456   25.864  520.431   37.138  600.090   36.040   22.749   0.8163   24.441   0.7373 -1.691666 1.099943 
1 1 1   13   15   25 o   5.1122   1.1002   27.045   12.331   23.006   18.245   30.441   16.730   4.8470   1.6107   5.3774   1.4993 -0.5304675 2.200492 
1 1 1   13   15   26 o   11.683   0.6632  139.641   15.261  114.882   21.987  162.659   21.200   10.659   1.0314   12.707   0.8342 -2.048522 1.326480 
1 1 1   13   15   27 o   19.519   0.5498  383.463   21.459  374.921   30.138  392.249   30.563   19.298   0.7808   19.740   0.7741 -0.4420490 1.099535 
1 1 1   13   15   28 o   21.471   0.5463  463.962   23.455  451.609   32.870  476.776   33.479   21.179   0.7760   21.762   0.7692 -0.5834103 1.092637 
1 1 1   13   15   29 o   11.570   0.6630  135.493   15.231  115.356   21.272  156.677   21.818   10.678   0.9961   12.461   0.8754 -1.782770 1.326099 
1 1 1   13   15   30 o   7.2067   1.1701   57.010   16.008   60.740   19.886   50.142   26.985   7.5959   1.3589   6.8176   1.9053 0.7782521 2.340190 
1 1 1   13   15   31 o   7.1614   1.1387   51.534   15.885   35.186   20.214   77.928   25.685   5.7556   1.6627   8.5671   1.5564 -2.811491 2.277473 
1 1 1   13   15   32 o   14.236   0.7462  192.841   20.507  155.917   25.307  263.464   34.999   12.387   1.0215   16.085   1.0879 -3.697966 1.492308 
1 1 1   13   15   33 o   25.836   0.7115  699.218   33.708  624.491   59.471  734.589   40.915   24.696   1.2041   26.975   0.7584 -2.279696 1.422998 
1 1 1   13   15   34 o   8.0342   1.1724   65.397   16.717   81.578   31.952   59.299   19.615   8.6001   1.9076   7.4684   1.3635 1.131728 2.344766 
1 1 1   13   15   35 o   12.353   0.7970  156.333   18.480  155.291   22.532  158.474   32.304   12.349   0.9123   12.358   1.3070 -0.9254456E-02 1.593912 
1 1 1   13   15   36 o   16.409   0.6603  267.057   19.014  258.605   21.969  292.297   37.963   15.987   0.6871   16.831   1.1278 -0.8437767 1.320608 
1 1 1   13   15   37 o   6.3666   1.1121   46.244   13.299   49.530   15.478   36.974   25.995   6.9147   1.1192   5.8186   1.9221 1.096104 2.224171 
1 1 1   13   15   38 o   15.639   0.8390  250.159   26.243  250.159   26.243   0.0000   0.0000   15.639   0.8390  ?   ?       ?      ? 
1 1 1   13   15   39 o   12.673   0.9082  165.455   23.021  165.455   23.021   0.0000   0.0000   12.673   0.9082  ?   ?       ?      ? 
1 1 1   13   15   40 o   6.9497   1.3661   53.560   18.311   53.560   18.311   0.0000   0.0000   6.9497   1.3661  ?   ?       ?      ? 
1 1 1   13   15   41 o   3.3457   1.3216   8.3252   13.070   8.3252   13.070   0.0000   0.0000   3.3457   1.3216  ?   ?       ?      ? 
1 1 1   13   15   42 o   2.7507   1.2077  -1.0705   12.783  -1.0705   12.783   0.0000   0.0000   2.7507   1.2077  ?   ?       ?      ? 
1 1 1   13   15   43 o   5.6297   1.1292   36.841   12.080   34.935   13.926   42.640   24.284   5.5010   1.2884   5.7583   1.8549 -0.2573199 2.258465 
1 1 1   13   15   44 o   4.3260   1.0984   21.705   11.578   23.559   13.403   16.256   22.982   4.4642   1.3701   4.1878   1.7173 0.2764468 2.196867 
1 1 1   13   16    0 o   25.856   0.7086  669.289   36.642   0.0000   0.0000  669.289   36.642  ?   ?    25.856   0.7086      ?      ? 
1 1 1   13   16    1 o   27.645   0.7228  765.126   39.966   0.0000   0.0000  765.126   39.966  ?   ?    27.645   0.7228      ?      ? 
1 1 1   13   16    2 o   20.571   0.6923  423.622   28.482   0.0000   0.0000  423.622   28.482  ?   ?    20.571   0.6923      ?      ? 
1 1 1   13   16    3 o   62.329   1.1043  3895.76  137.660   0.0000   0.0000  3895.76  137.660  ?   ?    62.329   1.1043      ?      ? 
1 1 1   13   16    4 o   10.738   0.8145  115.477   17.491   0.0000   0.0000  115.477   17.491  ?   ?    10.738   0.8145      ?      ? 
1 1 1   13   16    5 o   51.174   0.9665  2624.82   98.915   0.0000   0.0000  2624.82   98.915  ?   ?    51.174   0.9665      ?      ? 
1 1 1   13   16    6 o   58.198   1.0524  3404.75  122.465  3497.18  175.088  3316.22  171.357   58.972   1.4845   57.424   1.4920 1.547653 2.104730 
1 1 1   13   16    7 o   29.848   0.7533  891.765   44.917  952.994   65.030  835.908   62.113   30.826   1.0548   28.869   1.0758 1.957390 1.506600 
1 1 1   13   16    8 o   11.932   0.8426  141.219   19.807  179.786   29.675  110.230   26.600   13.387   1.1084   10.477   1.2695 2.909947 1.685253 
1 1 1   13   16    9 o   12.440   0.8242  155.751   20.433  149.946   29.843  160.874   28.035   12.219   1.2212   12.661   1.1071 -0.4423113 1.648361 
1 1 1   13   16   10 o   32.984   0.7897  1090.31   52.098   0.0000   0.0000  1090.31   52.098  ?   ?    32.984   0.7897      ?      ? 
1 1 1   13   16   11 o   25.522   0.7427  652.753   37.910   0.0000   0.0000  652.753   37.910  ?   ?    25.522   0.7427      ?      ? 
1 1 1   13   16   12 o   12.187   0.8634  148.967   21.046   0.0000   0.0000  148.967   21.046  ?   ?    12.187   0.8634      ?      ? 
1 1 1   13   16   13 o   33.042   0.7959  1094.76   52.595   0.0000   0.0000  1094.76   52.595  ?   ?    33.042   0.7959      ?      ? 
1 1 1   13   16   14 o   28.166   0.6544  779.437   34.839  746.363   42.369  848.488   61.220   27.281   0.7765   29.052   1.0536 -1.771658 1.308873 
1 1 1   13   16   15 o   30.416   0.6625  905.380   38.258  856.802   46.651  1005.15   66.855   29.221   0.7982   31.610   1.0575 -2.388203 1.324955 
1 1 1   13   16   16 o   27.686   0.6745  771.635   35.110  773.682   42.920  767.494   61.044   27.767   0.7729   27.605   1.1057 0.1615124 1.349009 
1 1 1   13   16   17 o   13.396   0.7321  181.358   18.424  182.726   22.534  178.601   31.996   13.488   0.8354   13.303   1.2025 0.1844511 1.464217 
1 1 1   13   16   18 o   18.549   0.7077  359.138   24.339  384.183   29.953  310.465   41.756   19.562   0.7656   17.536   1.1905 2.025551 1.415462 
1 1 1   13   16   19 o   8.8453   0.7466   78.527   13.088   80.882   20.026   76.771   17.292   8.9567   1.1179   8.7338   0.9899 0.2228718 1.493242 
1 1 1   13   16   20 o   5.2930   1.0470   29.113   11.412   30.213   17.624   28.319   14.975   5.3881   1.5514   5.1979   1.4064 0.1902075 2.093951 
1 1 1   13   16   21 o   7.0851   0.9023   53.626   12.108   42.461   18.537   61.934   15.990   6.3342   1.4884   7.8360   1.0203 -1.501753 1.804568 
1 1 1   13   16   22 o   21.495   0.5445  464.699   23.377  452.487   33.664  476.073   32.487   21.219   0.7933   21.771   0.7461 -0.5522175 1.089005 
1 1 1   13   16   23 o   25.668   0.5492  662.926   28.162  637.094   40.246  687.710   39.421   25.173   0.7994   26.162   0.7534 -0.9886894 1.098472 
1 1 1   13   16   24 o   22.213   0.5499  496.643   24.415  490.284   35.033  502.648   34.044   22.072   0.7936   22.355   0.7615 -0.2821808 1.099815 
1 1 1   13   16   25 o   17.231   0.5715  298.679   19.683  305.529   28.486  292.422   27.228   17.419   0.8177   17.044   0.7988 0.3749981 1.143081 
1 1 1   13   16   26 o   13.597   0.6152  185.936   16.709  197.294   24.364  175.852   22.958   13.988   0.8709   13.206   0.8692 0.7817450 1.230427 
1 1 1   13   16   27 o   21.181   0.5488  451.776   23.242  439.709   32.914  463.777   32.825   20.896   0.7876   21.465   0.7646 -0.5685711 1.097664 
1 1 1   13   16   28 o   30.788   0.5643  955.406   34.728  921.789   49.229  988.708   48.998   30.244   0.8139   31.332   0.7819 -1.087835 1.128607 
1 1 1   13   16   29 o   20.403   0.5535  419.611   22.582  430.400   31.950  408.841   31.922   20.667   0.7729   20.139   0.7925 0.5281906 1.107049 
1 1 1   13   16   30 o   14.268   0.7346  196.629   20.202  172.187   24.871  244.025   34.634   13.043   0.9534   15.493   1.1178 -2.449511 1.469161 
1 1 1   13   16   31 o   22.526   0.6722  507.034   28.916  490.481   35.657  538.828   49.416   22.038   0.8090   23.013   1.0736 -0.9751205 1.344308 
1 1 1   13   16   32 o   10.166   0.8868  102.166   17.698   85.519   22.589  128.628   28.481   9.1360   1.2363   11.197   1.2718 -2.060687 1.773674 
1 1 1   13   16   33 o   12.780   0.8751  173.678   19.901  154.151   36.771  181.768   23.667   12.170   1.5106   13.389   0.8838 -1.218696 1.750192 
1 1 1   13   16   34 o   9.7027   0.9193   90.318   17.136   72.287   20.986  126.387   29.682   8.3674   1.2541   11.038   1.3445 -2.670623 1.838594 
1 1 1   13   16   35 o   10.994   1.0106  123.859   22.221  123.859   22.221   0.0000   0.0000   10.994   1.0106  ?   ?       ?      ? 
1 1 1   13   16   36 o   8.4694   0.9734   73.562   16.489   73.562   16.489   0.0000   0.0000   8.4694   0.9734  ?   ?       ?      ? 
1 1 1   13   16   37 o   6.0129   1.2519   39.181   14.566   39.181   14.566   0.0000   0.0000   6.0129   1.2519  ?   ?       ?      ? 
1 1 1   13   16   38 o   8.6421   1.1772   78.281   20.347   78.281   20.347   0.0000   0.0000   8.6421   1.1772  ?   ?       ?      ? 
1 1 1   13   16   39 o   9.9891   1.0592  104.262   21.161  104.262   21.161   0.0000   0.0000   9.9891   1.0592  ?   ?       ?      ? 
1 1 1   13   16   40 o   4.6538   1.0600   22.493   14.186   41.008   17.260 -16.0522   24.904   5.9955   1.4543   3.3120   1.5426 2.683473 2.120039 
1 1 1   13   16   41 o   6.1989   1.2227   42.856   14.621   42.856   14.621   0.0000   0.0000   6.1989   1.2227  ?   ?       ?      ? 
1 1 1   13   16   42 o   2.6797   1.1881  -2.0308   12.661  -2.0308   12.661   0.0000   0.0000   2.6797   1.1881  ?   ?       ?      ? 
1 1 1   13   16   43 o   7.6359   0.9635   62.454   14.714   62.454   14.714   0.0000   0.0000   7.6359   0.9635  ?   ?       ?      ? 
1 1 1   13   16   44 o   7.9089   1.0993   79.146   15.830   83.740   19.358   69.871   27.504   8.6766   1.1155   7.1412   1.8945 1.535419 2.198535 
1 1 1   13   17    0 o   45.001   0.7549  2000.35   64.319  2124.96  112.026  1939.08   78.557   46.012   1.2174   43.991   0.8929 2.020683 1.509706 
1 1 1   13   17    1 o   12.156   0.6410  141.068   14.699  169.075   26.397  128.482   17.696   12.986   1.0164   11.326   0.7812 1.659636 1.281907 
1 1 1   13   17    2 o   20.718   0.5905  410.182   23.050  488.677   41.473  375.096   27.727   22.081   0.9391   19.355   0.7163 2.726456 1.181098 
1 1 1   13   17    3 o   31.141   0.7499  971.193   46.706   0.0000   0.0000  971.193   46.706  ?   ?    31.141   0.7499      ?      ? 
1 1 1   13   17    4 o   6.0235   1.1715   37.655   13.605   0.0000   0.0000   37.655   13.605  ?   ?    6.0235   1.1715      ?      ? 
1 1 1   13   17    5 o   27.641   0.7342  765.093   40.588   0.0000   0.0000  765.093   40.588  ?   ?    27.641   0.7342      ?      ? 
1 1 1   13   17    6 o   5.0785   1.6338   25.285   18.844   0.0000   0.0000   25.285   18.844  ?   ?    5.0785   1.6338      ?      ? 
1 1 1   13   17    7 o   30.251   1.0465  918.345   63.313   0.0000   0.0000  918.345   63.313  ?   ?    30.251   1.0465      ?      ? 
1 1 1   13   17    8 o   25.679   1.0135  661.877   52.052   0.0000   0.0000  661.877   52.052  ?   ?    25.679   1.0135      ?      ? 
1 1 1   13   17    9 o   20.629   0.9965  427.214   41.113   0.0000   0.0000  427.214   41.113  ?   ?    20.629   0.9965      ?      ? 
1 1 1   13   17   10 o   18.962   0.7210  360.297   27.341   0.0000   0.0000  360.297   27.341  ?   ?    18.962   0.7210      ?      ? 
1 1 1   13   17   11 f   20.170   0.7205  407.731   29.066   0.0000   0.0000  407.731   29.066  ?   ?    20.170   0.7205      ?      ? 
1 1 1   13   17   12 o   19.356   0.7491  375.647   28.999   0.0000   0.0000  375.647   28.999  ?   ?    19.356   0.7491      ?      ? 
1 1 1   13   17   13 o   34.008   0.6948  1156.74   44.506  1178.94   77.570  1145.85   54.340   34.222   1.1333   33.794   0.8040 0.4283600 1.389535 
1 1 1   13   17   14 o   42.731   0.7686  1825.77   62.103  1800.57   76.043  1876.24  107.615   42.336   0.8981   43.126   1.2477 -0.7892990 1.537291 
1 1 1   13   17   15 o   28.045   0.6621  784.089   35.171  770.435   43.106  811.280   60.831   27.706   0.7779   28.384   1.0716 -0.6783218 1.324174 
1 1 1   13   17   16 o   27.497   0.6638  758.682   34.505  755.010   42.331  765.951   59.565   27.424   0.7718   27.570   1.0802 -0.1464176 1.327621 
1 1 1   13   17   17 o   19.078   0.6631  368.165   23.772  372.251   29.108  359.981   41.194   19.257   0.7558   18.898   1.0899 0.3588066 1.326285 
1 1 1   13   17   18 o   23.985   0.6586  578.315   30.035  577.690   37.113  579.500   51.133   23.987   0.7736   23.982   1.0661 0.5311966E-02 1.317170 
1 1 1   13   17   19 o   12.781   0.6044  163.093   15.353  174.278   23.334  154.555   20.387   13.162   0.8864   12.400   0.8220 0.7620478 1.208893 
1 1 1   13   17   20 o   15.561   0.5615  242.259   17.429  259.789   25.835  227.618   23.611   16.074   0.8036   15.048   0.7845 1.026264 1.123065 
1 1 1   13   17   21 o   12.386   0.6166  152.643   15.182  177.783   22.765  132.506   20.374   13.296   0.8561   11.476   0.8877 1.819671 1.233254 
1 1 1   13   17   22 o   7.2820   0.9422   57.838   12.953   37.517   19.220   74.750   17.534   5.9565   1.5854   8.6074   1.0185 -2.650945 1.884364 
1 1 1   13   17   23 o   15.462   0.5805  240.163   17.928  251.371   26.169  230.250   24.610   15.800   0.8281   15.124   0.8136 0.6765499 1.160934 
1 1 1   13   17   24 o   33.305   0.5765  1118.06   38.359  1065.69   54.553  1169.27   53.946   32.526   0.8386   34.083   0.7914 -1.557529 1.153068 
1 1 1   13   17   25 o   5.7391   1.0637   35.313   12.559   26.700   18.351   42.899   17.223   5.1144   1.6087   6.3637   1.3920 -1.249256 2.127351 
1 1 1   13   17   26 f   19.143   0.5499  368.797   21.051  378.286   30.092  359.703   29.459   19.384   0.7762   18.901   0.7793 0.4826412 1.099894 
1 1 1   13   17   27 o   21.923   0.5447  484.015   23.865  460.113   33.612  508.316   33.891   21.374   0.7863   22.472   0.7541 -1.098158 1.089452 
1 1 1   13   17   28 o   9.1635   0.7573   85.158   13.877   84.212   19.406   86.149   19.853   9.1121   1.0648   9.2148   1.0772 -0.1027279 1.514677 
1 1 1   13   17   29 o   22.564   0.5450  513.137   24.595  506.586   34.656  519.784   34.910   22.419   0.7729   22.710   0.7686 -0.2911758 1.090035 
1 1 1   13   17   30 o   16.085   0.7046  260.257   21.782  254.467   27.138  270.743   36.521   15.867   0.8552   16.304   1.1200 -0.4374619 1.409144 
1 1 1   13   17   31 o   10.847   1.0397  119.670   22.555  119.670   22.555   0.0000   0.0000   10.847   1.0397  ?   ?       ?      ? 
1 1 1   13   17   32 o   5.5339   1.6819   32.500   20.263   32.500   20.263   0.0000   0.0000   5.5339   1.6819  ?   ?       ?      ? 
1 1 1   13   17   33 o   14.176   0.8945  204.113   25.360  204.113   25.360   0.0000   0.0000   14.176   0.8945  ?   ?       ?      ? 
1 1 1   13   17   34 o   12.146   0.9761  150.823   23.712  150.823   23.712   0.0000   0.0000   12.146   0.9761  ?   ?       ?      ? 
1 1 1   13   17   35 o   8.8234   1.1609   80.575   20.487   80.575   20.487   0.0000   0.0000   8.8234   1.1609  ?   ?       ?      ? 
1 1 1   13   17   36 o   11.343   0.7912  131.122   17.949  131.122   17.949   0.0000   0.0000   11.343   0.7912  ?   ?       ?      ? 
1 1 1   13   17   37 o   12.020   0.7909  160.404   15.912  170.593   18.475  131.138   31.312   12.952   0.7132   11.089   1.4119 1.862768 1.581788 
1 1 1   13   17   38 o   3.4845   1.0570  -0.3351   13.960   10.773   17.378 -20.5462   23.441   3.8527   1.5232   3.1163   1.4659 0.7364526 2.114024 
1 1 1   13   17   39 o   3.7429   1.0700   7.2388   13.367   17.920   16.658 -12.0731   22.399   4.2402   1.5317   3.2455   1.4945 0.9947474 2.139987 
1 1 1   13   17   40 o   8.9513   0.9697   90.320   15.876   92.745   19.685   85.808   26.853   9.3441   1.0534   8.5584   1.6283 0.7856588 1.939320 
1 1 1   13   17   41 o   4.7125   1.3639   25.470   13.589   25.470   13.589   0.0000   0.0000   4.7125   1.3639  ?   ?       ?      ? 
1 1 1   13   17   42 o   4.0525   1.3764   18.359   13.321   18.359   13.321   0.0000   0.0000   4.0525   1.3764  ?   ?       ?      ? 
1 1 1   13   17   43 o   3.0277   1.2553   5.3476   12.459   5.3476   12.459   0.0000   0.0000   3.0277   1.2553  ?   ?       ?      ? 
1 1 1   13   18    0 o   7.7538   0.7895   57.935   11.403   66.878   20.864   54.126   13.616   8.1594   1.2785   7.3483   0.9265 0.8111305 1.578910 
1 1 1   13   18    1 f   39.187   0.7219  1538.27   53.085  1545.84   92.907  1534.61   64.684   39.239   1.1839   39.136   0.8264 0.1027222 1.443786 
1 1 1   13   18    2 o   26.191   0.6245  680.241   30.619  708.248   54.302  667.185   37.076   26.571   1.0218   25.810   0.7182 0.7613564 1.248999 
1 1 1   13   18    3 f   28.227   0.6263  772.424   33.328  876.782   59.368  724.403   40.272   29.563   1.0041   26.890   0.7488 2.672083 1.252580 
1 1 1   13   18    4 o   20.628   0.6135  416.625   23.627  454.275   42.563  399.858   28.405   21.277   1.0002   19.979   0.7109 1.297894 1.227097 
1 1 1   13   18    5 o   23.946   0.7181  574.938   34.319  585.560   50.408  565.760   46.856   24.150   1.0437   23.743   0.9867 0.4067097 1.436272 
1 1 1   13   18    6 o   21.812   0.7193  476.776   31.318  491.114   46.015  464.404   42.745   22.115   1.0404   21.509   0.9937 0.6058445 1.438657 
1 1 1   13   18    7 o   14.148   0.7853  207.792   21.489  159.320   31.967  247.753   29.025   12.582   1.2704   15.713   0.9236 -3.131660 1.570614 
1 1 1   13   18    8 o   8.9266   0.9812   82.281   16.888   74.895   25.194   88.307   22.757   8.4846   1.5415   9.3686   1.2145 -0.8840218 1.962462 
1 1 1   13   18    9 o   19.534   0.7111  382.443   27.781   0.0000   0.0000  382.443   27.781  ?   ?    19.534   0.7111      ?      ? 
1 1 1   13   18   10 o   27.308   0.7400  747.676   40.416   0.0000   0.0000  747.676   40.416  ?   ?    27.308   0.7400      ?      ? 
1 1 1   13   18   11 o   13.243   0.7715  175.915   20.435   0.0000   0.0000  175.915   20.435  ?   ?    13.243   0.7715      ?      ? 
1 1 1   13   18   12 o   13.870   0.7962  193.059   22.086   0.0000   0.0000  193.059   22.086  ?   ?    13.870   0.7962      ?      ? 
1 1 1   13   18   13 o   41.938   0.8758  1766.87   73.461   0.0000   0.0000  1766.87   73.461  ?   ?    41.938   0.8758      ?      ? 
1 1 1   13   18   14 o   44.082   0.9127  1965.55   80.363  1854.68  113.696  2076.25  113.606   42.825   1.3274   45.339   1.2529 -2.513462 1.825319 
1 1 1   13   18   15 o   31.144   0.7904  978.436   49.183  1034.64   69.854  923.187   69.261   32.038   1.0902   30.251   1.1448 1.786987 1.580837 
1 1 1   13   18   16 o   17.787   0.7763  318.818   27.606  306.999   38.780  330.959   39.308   17.451   1.1111   18.122   1.0845 -0.6716366 1.552667 
1 1 1   13   18   17 o   52.886   1.0123  2837.61  107.044  2774.24  151.846  2900.20  150.925   52.289   1.4520   53.484   1.4109 -1.195427 2.024604 
1 1 1   13   18   18 o   33.239   0.6974  1108.40   44.105  1097.38   54.419  1129.51   75.290   33.038   0.8236   33.441   1.1257 -0.4027634 1.394829 
1 1 1   13   18   19 o   15.531   0.5694  243.261   17.575  235.324   26.116  249.831   23.762   15.293   0.8538   15.768   0.7535 -0.4750004 1.138731 
1 1 1   13   18   20 o   16.541   0.5488  274.214   18.133  290.771   26.414  259.456   24.937   17.012   0.7763   16.070   0.7759 0.9421349 1.097571 
1 1 1   13   18   21 o   23.095   0.5391  536.628   24.869  525.514   35.851  546.936   34.527   22.861   0.7841   23.329   0.7400 -0.4683533 1.078176 
1 1 1   13   18   22 o   6.1820   0.9964   41.858   12.565   23.800   18.978   55.951   16.766   4.9315   1.6429   7.4324   1.1279 -2.500865 1.992808 
1 1 1   13   18   23 o   19.851   0.5512  397.673   21.822  373.892   31.402  419.886   30.348   19.269   0.8148   20.432   0.7427 -1.162821 1.102478 
1 1 1   13   18   24 o   3.7342   1.0051   5.1475   11.471   20.949   16.816  -8.6025   15.687   4.6340   1.5466   2.8343   1.2842 1.799619 2.010271 
1 1 1   13   18   25 o   5.6687   1.1437   26.407   15.026   5.7021   19.057   60.430   24.430   3.8199   1.5648   7.5175   1.6684 -3.697590 2.287424 
1 1 1   13   18   26 o   6.8753   1.1557   48.340   15.002   43.245   18.359   58.576   26.023   6.3740   1.4702   7.3766   1.7835 -1.002669 2.311362 
1 1 1   13   18   27 o   10.668   0.7468  116.815   15.698  126.468   21.073  104.781   23.530   11.184   0.9421   10.152   1.1589 1.032515 1.493530 
1 1 1   13   18   28 o   16.305   0.7098  271.518   21.738  275.722   26.650  263.159   37.575   16.534   0.8059   16.077   1.1686 0.4566422 1.419541 
1 1 1   13   18   29 o   13.733   0.7279  183.235   19.033  166.367   23.142  218.497   33.459   12.823   0.9024   14.643   1.1425 -1.820724 1.455853 
1 1 1   13   18   30 f   8.2253   1.2902   69.429   21.224   69.429   21.224   0.0000   0.0000   8.2253   1.2902  ?   ?       ?      ? 
1 1 1   13   18   31 o   14.592   0.9027  215.908   26.344  215.908   26.344   0.0000   0.0000   14.592   0.9027  ?   ?       ?      ? 
1 1 1   13   18   32 o   5.4079   2.0605   24.540   30.909   24.540   30.909   0.0000   0.0000   5.4079   2.0605  ?   ?       ?      ? 
1 1 1   13   18   33 o   14.483   0.7658  217.103   21.068  221.223   26.177  209.527   35.500   14.741   0.8879   14.224   1.2479 0.5173187 1.531526 
1 1 1   13   18   34 o   5.5718   1.2313   32.706   14.941   28.741   19.072   39.006   24.041   5.1879   1.6410   5.9557   1.8361 -0.7677584 2.462565 
1 1 1   13   18   35 o   4.8794   1.0966   27.021   12.524   34.130   14.468   5.7749   25.011   5.5972   1.3148   4.1615   1.7555 1.435668 2.193279 
1 1 1   13   18   36 o   9.0963   0.9148   88.831   14.125   89.611   16.506   86.697   27.300   9.3488   0.8828   8.8438   1.6025 0.5049582 1.829537 
1 1 1   13   18   37 o   9.3611   0.9750  101.924   14.411  108.776   16.618   81.144   28.941   10.308   0.8061   8.4143   1.7756 1.893673 1.949985 
1 1 1   13   18   38 o   5.9876   1.2185   40.872   14.875   39.325   18.376   43.814   25.336   5.8742   1.5439   6.1010   1.8856 -0.2267847 2.436994 
1 1 1   13   18   39 o   4.1605   1.1280   15.779   13.649   22.947   16.743   1.5810   23.565   4.5604   1.5432   3.7606   1.6458 0.7998362 2.256062 
1 1 1   13   18   40 o   7.9869   1.0798   76.900   15.538   83.446   18.970   63.551   27.088   8.8399   1.0730   7.1338   1.8742 1.706040 2.159633 
1 1 1   13   18   41 o   7.3107   0.9951   57.075   14.550   57.075   14.550   0.0000   0.0000   7.3107   0.9951  ?   ?       ?      ? 
1 1 1   13   18   42 o   6.4333   1.1502   46.643   14.256   46.643   14.256   0.0000   0.0000   6.4333   1.1502  ?   ?       ?      ? 
1 1 1   13   18   43 o   6.1455   1.1519   43.275   13.638   43.275   13.638   0.0000   0.0000   6.1455   1.1519  ?   ?       ?      ? 
1 1 1   13   19    0 o   39.543   0.7088  1548.46   52.894  1633.58   92.604  1507.24   64.441   40.315   1.1485   38.771   0.8310 1.543446 1.417639 
1 1 1   13   19    1 o   26.422   0.6200  696.820   30.612  709.831   54.194  690.724   37.096   26.589   1.0191   26.256   0.7064 0.3327694 1.240018 
1 1 1   13   19    2 o   56.494   0.8976  3212.47   95.167  3209.98  166.236  3213.68  116.070   56.416   1.4733   56.572   1.0259 -0.1563148 1.795279 
1 1 1   13   19    3 o   30.068   0.6313  874.989   35.752  1001.21   63.894  817.455   43.138   31.577   1.0117   28.559   0.7553 3.018642 1.262526 
1 1 1   13   19    4 o   23.960   0.6131  562.029   27.514  614.939   49.285  538.073   33.163   24.748   0.9958   23.172   0.7156 1.575642 1.226211 
1 1 1   13   19    5 o   15.510   0.7205  239.690   22.256  264.490   33.348  219.772   29.885   16.227   1.0276   14.793   1.0101 1.434116 1.440923 
1 1 1   13   19    6 o   51.579   0.9680  2680.29   99.634  2936.44  143.197  2439.93  138.716   53.979   1.3264   49.180   1.4103 4.799557 1.936057 
1 1 1   13   19    7 o   20.590   0.7119  423.539   29.229  459.500   43.405  393.699   39.538   21.385   1.0149   19.796   0.9987 1.588779 1.423823 
1 1 1   13   19    8 o   29.214   0.7465  855.962   43.558  911.965   63.465  806.086   59.892   30.115   1.0537   28.313   1.0577 1.802708 1.492983 
1 1 1   13   19    9 o   26.844   0.7320  722.697   39.301   0.0000   0.0000  722.697   39.301  ?   ?    26.844   0.7320      ?      ? 
1 1 1   13   19   10 o   22.736   0.7101  518.403   32.291   0.0000   0.0000  518.403   32.291  ?   ?    22.736   0.7101      ?      ? 
1 1 1   13   19   11 o   67.491   1.1835  4593.49  159.756   0.0000   0.0000  4593.49  159.756  ?   ?    67.491   1.1835      ?      ? 
1 1 1   13   19   12 o   16.059   0.7494  258.831   24.069   0.0000   0.0000  258.831   24.069  ?   ?    16.059   0.7494      ?      ? 
1 1 1   13   19   13 o   19.462   0.6632  388.783   23.809  360.461   42.093  402.107   28.871   18.907   1.1132   20.018   0.7212 -1.110468 1.326338 
1 1 1   13   19   14 o   12.372   0.7200  146.814   16.950  132.184   20.571  177.752   29.915   11.467   0.8970   13.277   1.1266 -1.810149 1.440073 
1 1 1   13   19   15 o   40.289   0.8693  1639.73   70.046  1639.47   99.292  1639.99   98.830   40.285   1.2324   40.293   1.2264 -0.8327484E-02 1.738622 
1 1 1   13   19   16 o   30.561   0.7865  942.691   48.069  961.076   68.134  924.471   67.827   30.860   1.1039   30.262   1.1206 0.5976067 1.573057 
1 1 1   13   19   17 o   21.064   0.7562  448.070   31.794  412.478   44.619  484.780   45.315   20.207   1.1040   21.920   1.0336 -1.713181 1.512386 
1 1 1   13   19   18 o   10.904   0.9716  121.218   20.957  116.972   31.757  124.494   27.894   10.720   1.4811   11.087   1.2580 -0.3663273 1.943272 
1 1 1   13   19   19 o   9.0764   1.0001   87.828   14.822   79.805   29.960   90.428   17.055   8.6739   1.7865   9.4790   0.8996 -0.8050861 2.000247 
1 1 1   13   19   20 o   15.073   0.7023  218.256   19.282  256.476   36.857  203.854   22.624   15.912   1.1581   14.235   0.7947 1.677886 1.404560 
1 1 1   13   19   21 o   17.460   0.7306  315.299   23.405  289.601   41.631  327.176   28.302   16.888   1.2326   18.032   0.7848 -1.143814 1.461185 
1 1 1   13   19   22 o   31.741   0.7100  1024.08   42.335  1001.08   73.353  1035.57   51.840   31.413   1.1676   32.069   0.8083 -0.6562805 1.420034 
1 1 1   13   19   23 o   14.154   0.8931  204.614   25.149  194.934   36.966  212.955   34.315   13.827   1.3368   14.482   1.1848 -0.6549301 1.786232 
1 1 1   13   19   24 o   3.3985   1.0537  -7.3559   13.275 -14.3155   16.443   5.6706   22.495   2.7074   1.2584   4.0895   1.6904 -1.382070 2.107373 
1 1 1   13   19   25 o   6.0987   0.9892   22.083   15.236 -12.0766   18.884   85.785   25.788   3.0406   1.3897   9.1568   1.4081 -6.116287 1.978413 
1 1 1   13   19   26 o   19.292   0.6507  358.539   24.126  317.361   29.600  440.033   41.641   17.737   0.8344   20.847   0.9987 -3.109562 1.301417 
1 1 1   13   19   27 o   12.928   0.7489  163.230   18.610  148.114   22.894  192.677   31.954   12.099   0.9461   13.758   1.1613 -1.659655 1.497895 
1 1 1   13   19   28 o   26.666   0.6576  704.381   33.430  670.667   41.005  771.206   57.729   25.779   0.7953   27.553   1.0476 -1.773087 1.315292 
1 1 1   13   19   29 o   14.040   0.8732  199.494   24.521  199.494   24.521   0.0000   0.0000   14.040   0.8732  ?   ?       ?      ? 
1 1 1   13   19   30 o   17.687   0.9080  318.698   31.947  294.004   42.577  350.513   48.327   16.920   1.2582   18.454   1.3094 -1.534527 1.815905 
1 1 1   13   19   31 o   16.992   0.7926  281.369   24.281  264.145   28.334  328.987   47.112   16.136   0.8780   17.848   1.3198 -1.712267 1.585136 
1 1 1   13   19   32 o   12.244   0.8058  152.039   19.027  146.084   23.738  162.741   31.820   11.955   0.9928   12.533   1.2695 -0.5775309 1.611573 
1 1 1   13   19   33 o   10.665   0.8731  118.811   18.136  121.554   23.340  114.629   28.814   10.869   1.0737   10.461   1.3772 0.4085436 1.746295 
1 1 1   13   19   34 o   18.897   0.7004  369.331   24.917  374.289   30.625  359.621   42.856   19.175   0.7986   18.618   1.1509 0.5561314 1.400813 
1 1 1   13   19   35 o   7.4317   1.0632   63.271   13.624   66.776   15.877   53.480   26.534   8.0473   0.9865   6.8161   1.8837 1.231213 2.126358 
1 1 1   13   19   36 o   10.915   0.7617  116.254   14.757  107.825   17.030  141.658   29.565   10.259   0.8300   11.571   1.2775 -1.312146 1.523458 
1 1 1   13   19   37 o   4.8949   1.1325   25.036   11.761   23.660   13.744   28.799   22.730   4.6365   1.3799   5.1532   1.7961 -0.5167422 2.264962 
1 1 1   13   19   38 o   4.4416   1.1668   18.051   13.657   11.840   17.434   27.916   21.971   3.8676   1.5268   5.0156   1.7648 -1.148041 2.333592 
1 1 1   13   19   39 o   7.2094   1.0903   61.002   15.001   63.873   18.854   56.048   24.765   7.6647   1.2299   6.7541   1.8005 0.9106669 2.180512 
1 1 1   13   19   40 o   2.8463   0.9373 -10.8958   12.660  -7.1001   15.744 -17.8400   21.295   2.7697   1.2670   2.9229   1.3817 -0.1531501 1.874692 
1 1 1   13   19   41 o   2.2405   1.0588 -11.7140   12.484 -11.7140   12.484   0.0000   0.0000   2.2405   1.0588  ?   ?       ?      ? 
1 1 1   13   19   42 o   3.5323   1.3339   12.581   12.881   12.581   12.881   0.0000   0.0000   3.5323   1.3339  ?   ?       ?      ? 
1 1 1   13   20    0 o   7.1446   0.8915   56.414   10.843   43.950   20.316   61.379   12.822   6.4664   1.5835   7.8228   0.8195 -1.356443 1.783009 
1 1 1   13   20    1 o   5.0436   0.9941   22.496   9.8948   38.737   18.301   15.787   11.762   6.0743   1.5123   4.0128   1.2908 2.061514 1.988252 
1 1 1   13   20    2 o   9.6628   0.7831  103.157   12.844   75.751   24.182  113.926   15.159   8.6645   1.3955   10.661   0.7110 -1.996589 1.566139 
1 1 1   13   20    3 o   46.818   0.7745  2150.54   68.568  2368.52  120.637  2046.51   83.338   48.489   1.2440   45.147   0.9230 3.342152 1.548973 
1 1 1   13   20    4 o   4.2990   1.0268   17.739   9.9990   11.722   19.238   19.967   11.704   4.1967   1.6190   4.4012   1.2634 -0.2044201 2.053595 
1 1 1   13   20    5 o   22.249   0.6986  495.017   30.999  532.146   46.003  464.134   41.955   23.008   0.9997   21.490   0.9761 1.517990 1.397222 
1 1 1   13   20    6 o   11.902   0.7622  143.166   17.959  137.932   27.136  147.245   23.955   11.702   1.1595   12.102   0.9897 -0.4005547 1.524470 
1 1 1   13   20    7 f   20.374   0.7058  416.597   28.699  430.274   42.237  404.867   39.116   20.681   1.0211   20.067   0.9746 0.6146030 1.411603 
1 1 1   13   20    8 o   20.852   0.7154  436.633   29.757  448.181   43.918  426.832   40.460   21.103   1.0406   20.601   0.9820 0.5015430 1.430793 
1 1 1   13   20    9 o   2.3335   1.0703  -8.1762   11.335   0.0000   0.0000  -8.1762   11.335  ?   ?    2.3335   1.0703      ?      ? 
1 1 1   13   20   10 o   33.230   0.7761  1108.59   51.578   0.0000   0.0000  1108.59   51.578  ?   ?    33.230   0.7761      ?      ? 
1 1 1   13   20   11 o   21.442   0.7189  461.363   30.829   0.0000   0.0000  461.363   30.829  ?   ?    21.442   0.7189      ?      ? 
1 1 1   13   20   12 o   6.9582   1.1179   48.815   15.557   0.0000   0.0000   48.815   15.557  ?   ?    6.9582   1.1179      ?      ? 
1 1 1   13   20   13 o   19.284   0.6603  381.110   23.516  355.312   41.557  393.262   28.522   18.773   1.1069   19.796   0.7204 -1.023800 1.320655 
1 1 1   13   20   14 o   51.769   0.8455  2668.72   83.195  2584.66  102.049  2835.31  143.661   50.650   1.0074   52.888   1.3582 -2.238167 1.691000 
1 1 1   13   20   15 o   12.708   0.7494  165.029   17.605  168.538   21.312  157.490   31.241   12.946   0.8231   12.470   1.2527 0.4767189 1.498881 
1 1 1   13   20   16 o   18.463   0.6574  343.514   22.821  343.856   27.888  342.819   39.704   18.499   0.7538   18.426   1.0774 0.7328415E-01 1.314870 
1 1 1   13   20   17 o   17.047   0.6683  290.653   21.507  286.754   26.296  298.530   37.378   16.894   0.7783   17.200   1.0866 -0.3053703 1.336541 
1 1 1   13   20   18 o   20.472   0.6780  431.237   26.144  450.451   32.394  395.344   44.276   21.170   0.7651   19.775   1.1195 1.394680 1.355965 
1 1 1   13   20   19 o   10.628   0.8150  115.783   16.453  118.922   20.471  110.055   27.652   10.857   0.9428   10.399   1.3296 0.4580612 1.629943 
1 1 1   13   20   20 o   18.264   0.6603  324.435   23.209  295.212   28.605  380.730   39.703   17.120   0.8354   19.408   1.0228 -2.287718 1.320650 
1 1 1   13   20   21 o   15.722   0.8378  251.257   26.288  245.347   38.177  256.586   36.252   15.537   1.2286   15.907   1.1395 -0.3697510 1.675657 
1 1 1   13   20   22 o   7.1439   1.2719   56.114   18.629   37.884   27.690   71.187   25.178   6.0955   1.9823   8.1923   1.5941 -2.096803 2.543740 
1 1 1   13   20   23 o   19.934   0.7904  403.041   31.444  402.741   46.001  403.304   43.079   19.918   1.1548   19.950   1.0797 -0.3271294E-01 1.580884 
1 1 1   13   20   24 o   21.653   0.7820  476.917   33.758  453.198   48.904  498.507   46.657   21.123   1.1576   22.184   1.0516 -1.060766 1.563931 
1 1 1   13   20   25 o   11.686   1.0184  143.048   23.281  117.974   34.456  164.112   31.581   10.686   1.6123   12.686   1.2447 -2.000088 2.036841 
1 1 1   13   20   26 o   20.566   0.7022  430.789   27.739  419.975   45.822  437.044   34.851   20.322   1.1274   20.809   0.8374 -0.4865475 1.404359 
1 1 1   13   20   27 o   9.1264   0.9676   83.960   17.420   95.339   27.524   76.356   22.500   9.6212   1.4304   8.6316   1.3034 0.9895868 1.935143 
1 1 1   13   20   28 o   9.4182   0.9647   88.410   17.328  121.616   27.702   67.066   22.209   10.890   1.2719   7.9460   1.4510 2.944364 1.929490 
1 1 1   13   20   29 o   20.815   0.8342  438.255   34.485  400.066   45.598  489.282   52.708   19.779   1.1527   21.851   1.2061 -2.071579 1.668337 
1 1 1   13   20   30 o   22.277   0.8534  507.576   37.936  474.517   51.651  546.297   55.901   21.495   1.2015   23.058   1.2122 -1.563122 1.706705 
1 1 1   13   20   31 o   6.3589   1.5209   40.877   22.700   31.108   29.011   56.306   36.457   5.6282   2.0228   7.0896   2.2716 -1.461433 3.041734 
1 1 1   13   20   32 o   4.9991   1.3714   18.477   17.123   15.828   19.524   27.305   35.639   4.3476   1.6422   5.6506   2.1969 -1.303039 2.742822 
1 1 1   13   20   33 o   12.648   0.8802  161.580   20.428  153.941   24.224  180.387   38.011   12.242   0.9894   13.053   1.4560 -0.8104935 1.760358 
1 1 1   13   20   34 o   8.8593   0.9090   79.327   15.742   67.572   19.859   99.202   25.824   8.0278   1.2369   9.6909   1.3324 -1.663164 1.818008 
1 1 1   13   20   35 o   19.108   0.6494  374.994   21.321  374.216   24.554  377.379   42.986   19.208   0.6391   19.008   1.1307 0.2008667 1.298880 
1 1 1   13   20   36 o   3.6854   1.0619   7.0930   11.319   4.7833   13.401   12.843   21.144   3.1853   1.3094   4.1855   1.6721 -1.000192 2.123754 
1 1 1   13   20   37 o   5.5299   1.1376   30.655   12.161   24.338   14.141   48.594   23.829   4.6709   1.4018   6.3890   1.7921 -1.718103 2.275259 
1 1 1   13   20   38 o   3.9697   1.0971   10.324   11.282   5.4584   13.033   24.871   22.534   3.1488   1.2925   4.7904   1.7732 -1.641599 2.194268 
1 1 1   13   20   39 o   6.1257   1.0046   50.214   14.864   76.342   18.466   2.1207   25.053   8.4283   1.0955   3.8230   1.6843 4.605274 2.009220 
1 1 1   13   20   40 o   5.8893   1.1370   37.223   13.934   21.639   17.121   67.791   23.978   4.3658   1.5556   7.4128   1.6588 -3.047007 2.274076 
1 1 1   13   20   41 o   3.5583   1.4399   10.452   15.901   10.452   15.901   0.0000   0.0000   3.5583   1.4399  ?   ?       ?      ? 
1 1 1   13   21    0 o   30.094   0.6327  898.273   35.749  942.644   63.138  877.335   43.371   30.612   1.0313   29.576   0.7332 1.036417 1.265349 
1 1 1   13   21    1 o   22.213   0.5938  486.488   24.588  519.817   44.215  471.567   29.584   22.739   0.9722   21.687   0.6821 1.051842 1.187626 
1 1 1   13   21    2 o   13.735   0.6327  190.386   15.845  187.357   29.056  191.667   18.903   13.644   1.0648   13.826   0.6836 -0.1822758 1.265361 
1 1 1   13   21    3 o   13.866   0.5944  178.924   15.451  234.422   28.453  155.715   18.400   15.272   0.9315   12.459   0.7384 2.813447 1.188724 
1 1 1   13   21    4 o   35.819   0.7006  1291.05   46.704  1289.04   82.864  1291.99   56.541   35.760   1.1586   35.878   0.7880 -0.1176491 1.401164 
1 1 1   13   21    5 o   11.977   0.7509  143.631   17.858  151.001   27.188  138.038   23.684   12.242   1.1104   11.712   1.0111 0.5297155 1.501788 
1 1 1   13   21    6 o   17.673   0.6971  312.079   24.537  337.915   36.832  291.463   32.901   18.324   1.0050   17.022   0.9664 1.301908 1.394296 
1 1 1   13   21    7 o   30.895   0.7595  963.112   46.796  942.057   68.406  981.632   64.156   30.567   1.1190   31.222   1.0274 -0.6555538 1.519093 
1 1 1   13   21    8 o   4.2768   1.1013   14.433   12.896   0.8244   20.612   23.187   16.532   3.7377   1.5861   4.8159   1.5283 -1.078174 2.202594 
1 1 1   13   21    9 o   29.642   0.7474  881.881   44.307   0.0000   0.0000  881.881   44.307  ?   ?    29.642   0.7474      ?      ? 
1 1 1   13   21   10 o   19.066   0.6966  364.663   26.562   0.0000   0.0000  364.663   26.562  ?   ?    19.066   0.6966      ?      ? 
1 1 1   13   21   11 o   18.668   0.7155  349.740   26.715   0.0000   0.0000  349.740   26.715  ?   ?    18.668   0.7155      ?      ? 
1 1 1   13   21   12 o   9.8900   0.8187  102.690   14.590   89.500   26.363  108.514   17.518   9.3909   1.4037   10.389   0.8431 -0.9983187 1.637394 
1 1 1   13   21   13 o   20.667   0.6392  424.369   24.967  447.180   43.554  413.204   30.471   21.054   1.0343   20.280   0.7512 0.7737751 1.278361 
1 1 1   13   21   14 o   15.117   0.6845  229.695   19.395  228.527   23.596  232.128   34.053   15.078   0.7824   15.156   1.1234 -0.7731724E-01 1.369040 
1 1 1   13   21   15 o   15.605   0.6825  249.095   19.984  256.867   24.571  233.909   34.345   15.991   0.7683   15.219   1.1284 0.7714300 1.365099 
1 1 1   13   21   16 o   15.092   0.6718  219.022   19.284  198.146   23.404  263.160   34.030   14.036   0.8337   16.148   1.0537 -2.111951 1.343637 
1 1 1   13   21   17 o   22.956   0.6680  540.793   28.528  557.926   34.820  505.807   49.757   23.557   0.7390   22.355   1.1129 1.202656 1.335930 
1 1 1   13   21   18 o   19.919   0.6634  399.822   25.169  398.696   31.154  401.938   42.709   19.906   0.7826   19.933   1.0713 -0.2700806E-01 1.326708 
1 1 1   13   21   19 o   17.279   0.6882  304.628   22.560  311.697   27.994  291.533   38.103   17.596   0.7955   16.962   1.1232 0.6345787 1.376351 
1 1 1   13   21   20 o   13.178   0.7193  170.918   18.411  157.230   23.039  195.107   30.626   12.481   0.9230   13.876   1.1036 -1.394760 1.438663 
1 1 1   13   21   21 o   12.558   0.7557  152.995   18.338  135.601   22.677  185.857   31.170   11.583   0.9789   13.533   1.1516 -1.950089 1.511459 
1 1 1   13   21   22 o   15.096   0.6006  231.244   17.994  200.765   25.668  260.697   25.232   14.102   0.9101   16.089   0.7841 -1.987169 1.201272 
1 1 1   13   21   23 o   15.668   0.5942  247.558   18.616  254.852   26.409  240.355   26.245   15.899   0.8305   15.437   0.8501 0.4618311 1.188436 
1 1 1   13   21   24 o   7.0587   0.9929   52.533   13.702   67.003   19.568   38.612   19.194   8.1090   1.2066   6.0084   1.5772 2.100664 1.985800 
1 1 1   13   21   25 o   11.780   0.7207  140.179   16.927  125.666   23.246  156.561   24.697   11.129   1.0444   12.431   0.9934 -1.301469 1.441395 
1 1 1   13   21   26 o   11.925   0.6951  144.773   16.465  149.178   22.235  139.425   24.500   12.138   0.9159   11.713   1.0459 0.4254513 1.390260 
1 1 1   13   21   27 o   27.361   0.5654  755.146   30.840  676.197   42.784  840.537   44.496   25.864   0.8271   28.857   0.7710 -2.992439 1.130700 
1 1 1   13   21   28 o   20.336   0.7027  427.544   27.347  394.846   44.833  446.918   34.510   19.652   1.1406   21.019   0.8209 -1.366774 1.405341 
1 1 1   13   21   29 f   11.838   1.0516  141.259   24.281  126.008   30.525  167.530   40.063   11.028   1.3840   12.648   1.5838 -1.619899 2.103259 
1 1 1   13   21   30 o   7.5457   1.5012   63.277   23.514   53.457   31.017   76.546   36.056   6.9099   2.0766   8.1814   2.1685 -1.271476 3.002465 
1 1 1   13   21   31 o   14.476   1.0121  217.843   29.045  203.131   38.172  238.074   44.764   13.931   1.3700   15.021   1.4900 -1.089678 2.024119 
1 1 1   13   21   32 o   5.1379   1.4309   20.498   22.021   29.616   28.576   7.1669   34.553   5.4786   2.0020   4.7972   2.0451 0.6814237 2.861888 
1 1 1   13   21   33 o   10.811   1.1846  125.463   25.415  113.026   33.487  142.358   39.029   10.207   1.6405   11.416   1.7094 -1.209756 2.369196 
1 1 1   13   21   34 o   9.2784   1.2812   93.012   22.175   78.954   27.420  119.584   37.699   8.3625   1.6975   10.194   1.9194 -1.831768 2.562348 
1 1 1   13   21   35 o   7.1579   1.2958   57.323   19.170   36.585   25.200   85.809   29.535   5.6821   1.8932   8.6338   1.7699 -2.951740 2.591638 
1 1 1   13   21   36 o   10.806   0.9290  125.665   19.909  105.746   27.459  147.742   28.908   9.8561   1.3930   11.756   1.2295 -1.900043 1.857967 
1 1 1   13   21   37 o   4.9551   1.2385   27.470   15.747   35.607   21.594   18.228   23.014   5.4609   1.7481   4.4494   1.7549 1.011471 2.477019 
1 1 1   13   21   38 f   13.594   0.7452  198.102   18.792  199.808   22.819  194.504   33.128   13.852   0.8237   13.335   1.2422 0.5176973 1.490437 
1 1 1   13   21   39 f   7.3552   1.0413   58.809   14.714   43.624   18.299   86.593   24.752   6.0165   1.5202   8.6940   1.4235 -2.677570 2.082618 
1 1 1   13   21   40 f   4.8780   1.1494   30.185   13.850   37.573   17.266   16.855   23.193   5.5298   1.5160   4.2262   1.7282 1.303634 2.298877 
1 1 1   13   22    0 o   16.906   0.5899  282.975   18.744  299.069   33.089  275.370   22.745   17.242   0.9595   16.569   0.6864 0.6732407 1.179740 
1 1 1   13   22    1 o   33.130   0.6566  1093.18   40.867  1134.70   71.913  1073.37   49.666   33.559   1.0714   32.701   0.7594 0.8586502 1.313274 
1 1 1   13   22    2 o   17.557   0.6112  310.937   19.943  306.592   35.367  312.963   24.148   17.450   1.0134   17.663   0.6836 -0.2130451 1.222364 
1 1 1   13   22    3 o   27.967   0.6411  786.976   33.268  785.068   59.342  787.850   40.175   27.913   1.0630   28.020   0.7169 -0.1070251 1.282119 
1 1 1   13   22    4 o   20.078   0.6106  401.904   22.551  413.465   41.177  396.951   26.952   20.263   1.0160   19.893   0.6774 0.3705807 1.221157 
1 1 1   13   22    5 o   11.578   0.7774  137.626   17.543  122.261   27.163  148.620   22.977   11.001   1.2345   12.155   0.9452 -1.153413 1.554817 
1 1 1   13   22    6 o   18.736   0.6870  350.449   25.626  382.328   38.573  325.260   34.287   19.491   0.9895   17.981   0.9534 1.509260 1.374095 
1 1 1   13   22    7 o   52.519   0.9831  2791.31  103.216  2870.88  148.730  2717.39  143.357   53.238   1.3968   51.801   1.3837 1.436501 1.966183 
1 1 1   13   22    8 o   16.734   0.7445  283.753   24.774  258.694   35.861  306.632   34.266   16.015   1.1196   17.453   0.9817 -1.438133 1.489026 
1 1 1   13   22    9 o   17.474   0.7091  306.477   24.781   0.0000   0.0000  306.477   24.781  ?   ?    17.474   0.7091      ?      ? 
1 1 1   13   22   10 o   17.110   0.6947  293.862   23.772   0.0000   0.0000  293.862   23.772  ?   ?    17.110   0.6947      ?      ? 
1 1 1   13   22   11 o   11.250   0.7998  127.244   17.995   0.0000   0.0000  127.244   17.995  ?   ?    11.250   0.7998      ?      ? 
1 1 1   13   22   12 o   26.807   0.7629  725.753   40.886  712.035   58.215  739.106   57.436   26.553   1.0962   27.061   1.0612 -0.5083828 1.525736 
1 1 1   13   22   13 o   27.411   0.7659  758.717   41.951  725.431   59.495  791.632   59.163   26.806   1.1097   28.015   1.0559 -1.208956 1.531784 
1 1 1   13   22   14 o   30.088   0.6716  910.290   38.260  906.401   47.026  917.906   65.806   30.030   0.7830   30.147   1.0914 -0.1175747 1.343219 
1 1 1   13   22   15 o   8.3240   0.9837   76.867   14.467   86.117   17.762   58.631   24.939   9.2385   0.9613   7.4095   1.7165 1.828978 1.967387 
1 1 1   13   22   16 o   31.026   0.6718  956.832   39.671  925.449   48.718  1018.59   68.344   30.322   0.8033   31.730   1.0770 -1.407352 1.343591 
1 1 1   13   22   17 o   19.927   0.6708  408.290   24.901  422.509   30.454  379.608   43.253   20.496   0.7429   19.358   1.1172 1.138193 1.341652 
1 1 1   13   22   18 o   20.444   0.6572  419.956   25.583  415.627   31.593  428.200   43.601   20.320   0.7774   20.568   1.0599 -0.2475090 1.314443 
1 1 1   13   22   19 o   24.599   0.6657  614.452   31.070  622.133   38.442  599.984   52.763   24.861   0.7732   24.337   1.0840 0.5236301 1.331485 
1 1 1   13   22   20 f   18.821   0.5540  356.691   20.847  357.089   29.907  356.314   29.074   18.830   0.7942   18.813   0.7727 0.1689720E-01 1.108056 
1 1 1   13   22   21 o   9.0720   0.7918   84.547   14.096   66.169   19.973  102.786   19.897   8.0627   1.2386   10.081   0.9868 -2.018648 1.583629 
1 1 1   13   22   22 o   27.805   0.5592  780.516   31.031  726.935   44.121  832.963   43.651   26.851   0.8216   28.759   0.7589 -1.908918 1.118461 
1 1 1   13   22   23 o   20.824   0.5555  437.859   23.095  412.003   32.854  463.115   32.470   20.210   0.8128   21.439   0.7573 -1.229204 1.110930 
1 1 1   13   22   24 o   8.3223   0.8821   71.990   14.095   88.178   20.267   56.827   19.615   9.3151   1.0879   7.3295   1.3889 1.985664 1.764252 
1 1 1   13   22   25 o   14.169   0.6244  203.222   17.688  198.719   25.139  207.637   24.892   14.011   0.8971   14.327   0.8687 -0.3163595 1.248797 
1 1 1   13   22   26 o   5.8340   1.1349   36.822   13.552   38.850   17.504   33.787   21.412   6.0142   1.4681   5.6537   1.7311 0.3604827 2.269775 
1 1 1   13   22   27 o   8.8351   1.1761   72.976   14.898   68.514   16.085   99.905   39.513   8.2089   0.9797   9.4612   2.1384 -1.252339 2.352187 
1 1 1   13   22   28 f   7.2072   1.3572   56.263   16.900   56.450   18.718   55.439   39.313   7.2865   1.3336   7.1279   2.3641 0.1585593 2.714315 
1 1 1   13   22   29 o   32.718   0.7267  1068.08   44.299  1021.52   53.175  1173.69   80.083   31.710   0.8384   33.726   1.1872 -2.015978 1.453462 
1 1 1   13   22   30 o   6.8118   1.3854   42.723   17.756   32.101   20.290   77.466   36.695   5.4507   1.6878   8.1728   2.1974 -2.722137 2.770818 
1 1 1   13   22   31 o   7.3849   1.2866   65.195   18.001   71.775   20.898   46.269   35.439   8.2917   1.2602   6.4781   2.2436 1.813552 2.573273 
1 1 1   13   22   32 o   17.819   0.7828  330.886   24.888  332.338   29.315  327.141   47.099   18.043   0.8124   17.596   1.3383 0.4470062 1.565596 
1 1 1   13   22   33 o   12.683   0.9159  167.737   20.506  165.045   23.905  175.237   39.898   12.655   0.9445   12.711   1.5694 -0.5655098E-01 1.831702 
1 1 1   13   22   34 o   5.6112   1.2987   29.896   13.069   27.194   14.142   45.702   34.199   4.9544   1.3774   6.2679   2.2021 -1.313469 2.597401 
1 1 1   13   22   35 o   12.275   0.8461  148.435   16.127  141.699   17.735  180.615   38.764   11.754   0.7544   12.795   1.5148 -1.040886 1.692282 
1 1 1   13   22   36 o   4.9386   1.3084   10.499   18.308 -10.9013   22.057   57.908   32.830   3.2121   1.4805   6.6650   2.1578 -3.452854 2.616873 
1 1 1   13   22   37 o   2.6955   0.9174 -25.2755   14.592 -18.9681   19.182 -33.9394   22.482   2.7244   1.2947   2.6667   1.3000 0.5771923E-01 1.834721 
1 1 1   13   22   38 o   6.3283   1.2455   50.941   16.885   64.440   23.628   36.851   24.140   7.2478   1.6650   5.4088   1.8528 1.839010 2.491041 
1 1 1   13   22   39 o   4.4305   1.7328   21.264   22.273   0.0000   0.0000   21.264   22.273  ?   ?    4.4305   1.7328      ?      ? 
1 1 1   13   22   40 o   6.3990   1.8165   55.528   24.330   0.0000   0.0000   55.528   24.330  ?   ?    6.3990   1.8165      ?      ? 
1 1 1   13   23    0 o   6.4440   0.9001   41.691   11.523   72.729   17.595   18.379   15.249   8.4982   1.0352   4.3897   1.4728 4.108496 1.800189 
1 1 1   13   23    1 f   10.901   0.7129  118.814   15.395  125.313   23.703  114.073   20.247   11.153   1.0627   10.649   0.9507 0.5040398 1.425861 
1 1 1   13   23    2 o   14.881   0.6756  223.272   19.891  219.405   30.297  226.202   26.370   14.760   1.0263   15.001   0.8789 -0.2409143 1.351230 
1 1 1   13   23    3 o   14.414   0.6910  210.036   19.630  203.397   30.192  214.899   25.836   14.207   1.0626   14.620   0.8836 -0.4134760 1.381931 
1 1 1   13   23    4 o   8.1075   0.9728   69.365   15.040   55.331   22.182   81.307   20.462   7.2392   1.5767   8.9758   1.1399 -1.736516 1.945572 
1 1 1   13   23    5 o   4.9797   1.1290   23.464   13.125   34.240   19.260   14.120   17.934   5.7189   1.6136   4.2406   1.5795 1.478232 2.258034 
1 1 1   13   23    6 o   14.092   0.7274  199.163   20.441  221.366   30.090  180.136   27.854   14.819   1.0153   13.365   1.0421 1.453947 1.454862 
1 1 1   13   23    7 o   14.971   1.0734  226.250   32.141  226.250   32.141   0.0000   0.0000   14.971   1.0734  ?   ?       ?      ? 
1 1 1   13   23    8 o   43.714   1.2819  1937.35  112.070   0.0000   0.0000  1937.35  112.070  ?   ?    43.714   1.2819      ?      ? 
1 1 1   13   23    9 o   15.671   1.1790  248.407   36.952   0.0000   0.0000  248.407   36.952  ?   ?    15.671   1.1790      ?      ? 
1 1 1   13   23   10 f   22.388   1.0105  505.189   45.246   0.0000   0.0000  505.189   45.246  ?   ?    22.388   1.0105      ?      ? 
1 1 1   13   23   11 o   31.464   1.1059  999.538   69.593   0.0000   0.0000  999.538   69.593  ?   ?    31.464   1.1059      ?      ? 
1 1 1   13   23   12 o   16.947   0.7658  290.723   25.911  274.707   36.985  306.161   36.313   16.482   1.1220   17.413   1.0427 -0.9312420 1.531678 
1 1 1   13   23   13 o   8.8990   1.0847   84.221   18.224  117.185   26.183   53.250   25.380   10.746   1.2183   7.0519   1.7949 3.694260 2.169305 
1 1 1   13   23   14 o   7.3748   1.0424   61.024   13.943   68.712   16.965   45.023   24.475   8.2451   1.0288   6.5044   1.8134 1.740770 2.084874 
1 1 1   13   23   15 o   24.147   0.6387  572.888   29.388  540.732   35.968  637.464   50.970   23.181   0.7758   25.113   1.0148 -1.932474 1.277380 
1 1 1   13   23   16 o   26.135   0.6644  693.581   32.697  701.748   40.136  677.467   56.377   26.408   0.7599   25.862   1.0899 0.5457592 1.328709 
1 1 1   13   23   17 o   15.927   0.6628  248.279   20.230  230.430   24.862  283.255   34.803   15.124   0.8220   16.731   1.0401 -1.606996 1.325673 
1 1 1   13   23   18 o   34.206   0.7130  1191.86   46.151  1210.20   56.990  1156.91   78.660   34.656   0.8222   33.756   1.1651 0.8999786 1.426028 
1 1 1   13   23   19 f   10.783   0.8406  122.342   16.869  131.056   20.854  105.848   28.692   11.393   0.9152   10.172   1.4103 1.220954 1.681260 
1 1 1   13   23   20 o   14.968   0.5928  226.476   17.693  217.062   25.708  234.948   24.388   14.666   0.8765   15.270   0.7986 -0.6040630 1.185689 
1 1 1   13   23   21 o   14.734   0.6000  219.104   17.628  242.268   25.260  197.113   24.612   15.499   0.8149   13.970   0.8809 1.528772 1.200029 
1 1 1   13   23   22 o   13.558   0.6168  185.607   16.711  195.874   23.867  175.734   23.404   13.928   0.8568   13.188   0.8874 0.7400532 1.233516 
1 1 1   13   23   23 o   17.844   0.5726  321.747   20.406  303.903   28.950  339.366   28.767   17.346   0.8345   18.341   0.7842 -0.9947643 1.145136 
1 1 1   13   23   24 o   36.175   0.5968  1323.02   43.170  1329.67   61.702  1316.64   60.420   36.261   0.8508   36.089   0.8371 0.1716537 1.193569 
1 1 1   13   23   25 o   11.639   0.7874  132.997   15.713  128.285   17.926  148.627   32.649   11.268   0.7954   12.011   1.3592 -0.7427654 1.574811 
1 1 1   13   23   26 o   6.9661   1.0987   53.839   13.252   56.284   15.160   45.918   27.284   7.4336   1.0197   6.4985   1.9464 0.9350953 2.197369 
1 1 1   13   23   27 o   7.8276   1.1736   57.395   13.904   53.211   15.126   80.187   35.304   7.2167   1.0480   8.4384   2.1002 -1.221769 2.347156 
1 1 1   13   23   28 o   21.723   0.7470  480.102   28.815  475.419   33.695  492.850   55.595   21.653   0.7781   21.793   1.2755 -0.1406097 1.494079 
1 1 1   13   23   29 o   14.845   0.8641  220.958   22.321  213.228   25.676  244.875   45.164   14.459   0.8879   15.231   1.4827 -0.7718163 1.728189 
1 1 1   13   23   30 o   7.5616   1.2366   80.389   18.149   97.084   20.459   18.746   39.313   9.7021   1.0544   5.4212   2.2372 4.280945 2.473224 
1 1 1   13   23   31 o   7.0211   1.3380   56.541   17.249   57.345   19.564   53.737   36.554   7.2462   1.4006   6.7960   2.2803 0.4502134 2.676061 
1 1 1   13   23   32 o   4.1551   1.2454   6.3968   15.419   5.1260   17.524   10.753   32.445   3.5663   1.4845   4.7439   2.0002 -1.177572 2.490885 
1 1 1   13   23   33 o   11.489   1.0041  143.671   19.398  145.099   22.265  139.173   39.520   11.844   0.9399   11.135   1.7747 0.7092543 2.008212 
1 1 1   13   23   34 o   8.7864   1.1733   87.835   14.687   87.885   16.018   87.572   36.805   9.2196   0.8687   8.3532   2.1799 0.8664703 2.346621 
1 1 1   13   23   35 o   7.5410   1.1980   70.614   14.061   72.753   15.406   59.943   34.412   8.3345   0.9242   6.7474   2.2106 1.587094 2.396053 
1 1 1   13   23   36 o   3.8036   1.1552   7.3236   11.917   7.3871   12.855   6.9356   31.770   3.2512   1.3020   4.3560   1.9085 -1.104813 2.310335 
1 1 1   13   23   37 o   4.2052   1.1563   17.797   11.934   19.936   12.862   4.5692   31.987   4.1946   1.3498   4.2157   1.8777 -0.2102137E-01 2.312566 
1 1 1   13   23   38 o   5.0972   1.2234   30.248   12.346   29.819   13.358   32.766   32.345   5.0392   1.3124   5.1552   2.0651 -0.1159840 2.446791 
1 1 1   13   23   39 o   5.3471   1.2098   32.283   14.097   21.261   16.959   56.930   25.361   4.2534   1.5441   6.4409   1.8629 -2.187481 2.419621 
1 1 1   13   24    0 o   6.7221   0.9162   57.749   11.357   18.637   19.307   78.444   14.044   4.6101   1.6509   8.8342   0.7949 -4.224094 1.832316 
1 1 1   13   24    1 o   17.735   0.6104  324.819   19.908  294.555   35.168  339.090   24.149   17.088   1.0290   18.382   0.6569 -1.293530 1.220809 
1 1 1   13   24    2 o   16.762   0.7239  283.285   24.260  275.693   33.864  291.289   34.773   16.532   1.0242   16.993   1.0231 -0.4613400 1.447703 
1 1 1   13   24    3 o   9.7950   1.1786   97.065   23.089   97.065   23.089   0.0000   0.0000   9.7950   1.1786  ?   ?       ?      ? 
1 1 1   13   24    4 o   23.318   1.0383  548.644   48.421  548.644   48.421   0.0000   0.0000   23.318   1.0383  ?   ?       ?      ? 
1 1 1   13   24    5 o   23.677   1.0405  565.576   49.270  565.576   49.270   0.0000   0.0000   23.677   1.0405  ?   ?       ?      ? 
1 1 1   13   24    6 o   17.997   1.0408  326.642   37.463  326.642   37.463   0.0000   0.0000   17.997   1.0408  ?   ?       ?      ? 
1 1 1   13   24    7 o   32.870   1.1295  1091.10   74.250  1091.10   74.250   0.0000   0.0000   32.870   1.1295  ?   ?       ?      ? 
1 1 1   13   24    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   24    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   24   10 o   17.505   1.0025  309.443   35.096   0.0000   0.0000  309.443   35.096  ?   ?    17.505   1.0025      ?      ? 
1 1 1   13   24   11 o   24.560   0.9997  609.273   49.105   0.0000   0.0000  609.273   49.105  ?   ?    24.560   0.9997      ?      ? 
1 1 1   13   24   12 o   8.8099   0.9721   87.785   14.561   63.847   26.073   98.635   17.553   7.7281   1.7300   9.8916   0.8873 -2.163531 1.944272 
1 1 1   13   24   13 o   32.007   0.6869  1035.76   41.144  1031.71   72.179  1037.71   50.077   31.905   1.1312   32.110   0.7798 -0.2054939 1.373893 
1 1 1   13   24   14 o   14.247   0.8455  204.762   24.009  188.498   32.397  224.577   35.758   13.625   1.1889   14.869   1.2024 -1.244292 1.690938 
1 1 1   13   24   15 o   24.306   0.6584  584.168   30.052  561.970   36.355  632.066   53.403   23.629   0.7693   24.984   1.0687 -1.355005 1.316824 
1 1 1   13   24   16 o   9.2991   0.9209   78.515   15.711   65.840   18.319  113.773   30.552   8.0558   1.1370   10.543   1.4490 -2.486764 1.841843 
1 1 1   13   24   17 o   7.3434   1.0056   53.369   13.733   44.241   16.879   71.250   23.623   6.4689   1.3483   8.2178   1.4923 -1.748885 2.011182 
1 1 1   13   24   18 o   15.399   0.7000  240.430   20.233  241.531   24.718  238.193   35.225   15.483   0.7982   15.314   1.1501 0.1688995 1.399948 
1 1 1   13   24   19 f   17.492   0.7016  317.124   23.068  333.202   28.589  287.123   39.053   18.183   0.7861   16.801   1.1622 1.381283 1.403116 
1 1 1   13   24   20 o   12.727   0.6328  163.909   16.087  156.078   22.921  171.510   22.584   12.423   0.9225   13.031   0.8665 -0.6082602 1.265635 
1 1 1   13   24   21 o   4.8514   1.1090   23.752   12.334   20.361   17.703   26.951   17.195   4.6147   1.5864   5.0881   1.5500 -0.4733500 2.217948 
1 1 1   13   24   22 o   6.0206   1.0927   39.112   13.310   33.146   19.141   44.698   18.521   5.5821   1.6196   6.4591   1.4671 -0.8770471 2.185302 
1 1 1   13   24   23 o   12.740   0.6588  165.409   16.694  149.729   24.032  180.030   23.207   12.143   0.9896   13.338   0.8700 -1.195228 1.317618 
1 1 1   13   24   24 o   3.1023   0.9999  -6.9809   12.224  -1.1074   13.756 -29.0437   26.660   2.9475   1.2739   3.2571   1.5416 -0.3095841 1.999863 
1 1 1   13   24   25 o   10.815   0.7962  112.049   15.225  104.111   17.525  136.473   30.742   10.134   0.8646   11.495   1.3372 -1.360849 1.592377 
1 1 1   13   24   26 o   23.161   0.6226  523.832   25.078  503.130   28.780  589.145   51.119   22.334   0.6443   23.988   1.0655 -1.654905 1.245151 
1 1 1   13   24   27 o   11.006   0.7916  115.618   14.836  108.012   16.776  142.919   31.784   10.312   0.8134   11.701   1.3582 -1.388808 1.583139 
1 1 1   13   24   28 o   5.0646   1.1824   28.298   14.439   36.322   16.558   2.8225   29.504   5.7658   1.4401   4.3635   1.8757 1.402331 2.364805 
1 1 1   13   24   29 o   8.5109   1.2784   83.321   18.142   85.718   20.582   74.972   38.417   9.0897   1.1322   7.9321   2.2924 1.157576 2.556769 
1 1 1   13   24   30 o   11.021   1.1788  130.080   25.631  119.470   33.150  145.849   40.415   10.520   1.5756   11.522   1.7539 -1.002377 2.357674 
1 1 1   13   24   31 o   16.958   0.8265  305.131   24.166  309.315   28.031  293.016   47.694   17.390   0.8059   16.525   1.4431 0.8656464 1.652912 
1 1 1   13   24   32 o   7.2585   1.2661   65.240   16.879   70.504   19.171   47.089   35.598   8.1782   1.1721   6.3388   2.2447 1.839448 2.532291 
1 1 1   13   24   33 o   14.098   0.8187  197.463   17.732  190.123   19.471  233.126   42.921   13.631   0.7142   14.566   1.4733 -0.9346075 1.637327 
1 1 1   13   24   34 o   6.9468   1.1838   58.917   13.232   60.355   14.440   51.383   33.045   7.5797   0.9525   6.3139   2.1676 1.265740 2.367682 
1 1 1   13   24   35 o   6.3288   1.2234   45.581   12.907   44.280   14.042   52.668   32.772   6.3308   1.1515   6.3269   2.1589 0.3858566E-02 2.446764 
1 1 1   13   24   36 o   3.8084   1.1317   10.290   11.675   11.512   12.612   2.9712   30.864   3.4998   1.3204   4.1170   1.8384 -0.6172616 2.263381 
1 1 1   13   24   37 o   3.1988   1.0560  -5.7658   11.566  -7.0232   12.524   1.5247   30.156   2.4188   1.1151   3.9789   1.7936 -1.560085 2.112004 
1 1 1   13   24   38 o   3.3645   1.0753   2.3762   11.843   3.2429   12.833  -2.6020   30.754   2.9186   1.2453   3.8104   1.7533 -0.8918447 2.150565 
1 1 1   13   25    0 o   15.019   0.7190  227.225   21.574  223.957   29.736  230.856   31.348   14.908   0.9973   15.131   1.0359 -0.2233181 1.437943 
1 1 1   13   25    1 o   17.693   0.7099  314.980   25.094  296.276   34.760  335.339   36.265   17.144   1.0138   18.242   0.9940 -1.097988 1.419766 
1 1 1   13   25    2 o   11.969   0.7711  144.479   18.447  137.745   25.687  151.650   26.508   11.681   1.0996   12.258   1.0813 -0.5772877 1.542139 
1 1 1   13   25    3 o   24.849   0.7353  623.142   36.527  644.009   51.625  602.222   51.690   25.269   1.0215   24.428   1.0580 0.8410988 1.470643 
1 1 1   13   25    4 o   8.5377   0.9617   75.629   15.882   64.410   22.563   86.646   22.359   7.8256   1.4962   9.2498   1.2086 -1.424191 1.923361 
1 1 1   13   25    5 o   10.216   0.8021  104.805   16.325  117.472   24.301   94.387   22.040   10.775   1.1276   9.6573   1.1411 1.117966 1.604258 
1 1 1   13   25    6 o   17.369   0.7095  305.920   24.428  294.220   36.686  315.239   32.741   17.057   1.0754   17.681   0.9259 -0.6243896 1.419099 
1 1 1   13   25    7 o   16.028   0.7276  262.066   23.065  239.188   34.319  280.914   31.149   15.369   1.1165   16.687   0.9333 -1.317945 1.455206 
1 1 1   13   25    8 o   23.481   0.7154  554.233   33.597   0.0000   0.0000  554.233   33.597  ?   ?    23.481   0.7154      ?      ? 
1 1 1   13   25    9 o   13.803   1.0194  192.551   28.141   0.0000   0.0000  192.551   28.141  ?   ?    13.803   1.0194      ?      ? 
1 1 1   13   25   10 o   8.8618   1.2637   79.857   22.398   0.0000   0.0000   79.857   22.398  ?   ?    8.8618   1.2637      ?      ? 
1 1 1   13   25   11 o   23.586   0.9974  562.273   47.046   0.0000   0.0000  562.273   47.046  ?   ?    23.586   0.9974      ?      ? 
1 1 1   13   25   12 o   12.178   0.8239  153.135   19.657  133.803   29.743  168.127   26.193   11.462   1.2975   12.894   1.0157 -1.431691 1.647801 
1 1 1   13   25   13 o   16.959   0.7286  288.770   24.572  311.641   37.221  271.103   32.714   17.544   1.0608   16.375   0.9989 1.169312 1.457102 
1 1 1   13   25   14 o   19.248   1.0731  375.324   41.309  375.324   41.309   0.0000   0.0000   19.248   1.0731  ?   ?       ?      ? 
1 1 1   13   25   15 o   29.698   0.7823  888.231   46.465  888.231   46.465   0.0000   0.0000   29.698   0.7823  ?   ?       ?      ? 
1 1 1   13   25   16 o   11.888   0.8836  142.631   21.007  142.631   21.007   0.0000   0.0000   11.888   0.8836  ?   ?       ?      ? 
1 1 1   13   25   17 o   25.845   0.7669  672.934   39.641  672.934   39.641   0.0000   0.0000   25.845   0.7669  ?   ?       ?      ? 
1 1 1   13   25   18 o   19.381   0.7679  378.546   29.766  378.546   29.766   0.0000   0.0000   19.381   0.7679  ?   ?       ?      ? 
1 1 1   13   25   19 o   14.808   0.7800  232.196   21.131  248.705   25.766  198.284   36.929   15.699   0.8206   13.916   1.3268 1.782498 1.560077 
1 1 1   13   25   20 o   21.020   0.5542  445.874   23.288  462.672   33.071  429.351   32.799   21.415   0.7721   20.624   0.7952 0.7910137 1.108363 
1 1 1   13   25   21 o   12.511   0.6495  158.581   16.252  155.690   22.849  161.541   23.121   12.396   0.9217   12.627   0.9155 -0.2318420 1.299080 
1 1 1   13   25   22 o   11.637   0.6259  134.439   14.333  122.962   18.396  152.169   22.864   11.026   0.8342   12.248   0.9334 -1.222336 1.251840 
1 1 1   13   25   23 o   11.735   0.8124  145.235   16.189  149.483   18.694  132.495   32.374   12.163   0.7685   11.307   1.4316 0.8558416 1.624823 
1 1 1   13   25   24 o   21.767   0.6549  485.675   24.401  489.605   28.103  473.636   49.184   22.041   0.6375   21.493   1.1442 0.5476151 1.309803 
1 1 1   13   25   25 o   11.101   0.8230  122.499   15.476  118.674   17.584  135.647   32.598   10.814   0.8130   11.389   1.4312 -0.5746584 1.645970 
1 1 1   13   25   26 f   4.4987   1.1275   20.028   12.131   23.817   13.799   7.1389   25.453   4.7180   1.3769   4.2794   1.7858 0.4385638 2.255021 
1 1 1   13   25   27 o   20.419   0.6677  418.742   25.804  402.564   31.475  451.908   45.065   19.899   0.7908   20.939   1.0761 -1.039152 1.335462 
1 1 1   13   25   28 f   5.0469   1.2039   27.282   14.039   30.742   16.585   18.533   26.372   5.2877   1.4993   4.8062   1.8839 0.4815435 2.407708 
1 1 1   13   25   29 o   22.177   0.6729  491.328   28.373  460.259   34.616  554.940   49.530   21.225   0.8154   23.129   1.0707 -1.904123 1.345896 
1 1 1   13   25   30 o   9.0780   1.1624   86.196   17.830   80.886   20.414  103.279   36.616   8.7833   1.1621   9.3727   2.0134 -0.5894594 2.324711 
1 1 1   13   25   31 o   5.3068   1.3701   23.420   16.375   16.449   18.553   47.997   34.837   4.2495   1.6018   6.3640   2.2233 -2.114502 2.740227 
1 1 1   13   25   32 o   6.9975   1.3366   47.501   16.982   35.255   19.297   89.558   35.760   5.5223   1.6330   8.4726   2.1165 -2.950280 2.673248 
1 1 1   13   25   33 o   9.5580   0.9691   78.525   14.302   67.408   15.483  143.164   37.334   8.0019   0.9674   11.114   1.6796 -3.112254 1.938280 
1 1 1   13   25   34 o   7.7774   1.1864   69.039   13.638   67.783   14.819   75.986   34.852   8.0296   0.9228   7.5252   2.1860 0.5044832 2.372766 
1 1 1   13   25   35 o   5.7459   1.2631   36.338   12.866   33.750   13.969   50.804   33.030   5.4014   1.3072   6.0904   2.1616 -0.6890345 2.526165 
1 1 1   13   25   36 o   5.9033   1.2312   38.088   12.521   34.339   13.675   57.527   31.140   5.4312   1.2799   6.3754   2.1036 -0.9442134 2.462327 
1 1 1   13   25   37 o   3.1651   1.0232   0.3749   11.117   2.2712   11.995 -11.1807   29.611   2.7909   1.1978   3.5392   1.6593 -0.7483149 2.046445 
1 1 1   13   26    0 o   22.236   0.5997  502.032   24.694  487.208   43.892  508.897   29.869   21.962   0.9992   22.509   0.6635 -0.5464058 1.199470 
1 1 1   13   26    1 o   17.813   0.5943  319.070   19.586  320.848   35.185  318.272   23.576   17.825   0.9870   17.801   0.6622 0.2392387E-01 1.188542 
1 1 1   13   26    2 o   22.055   0.6083  492.503   24.709  483.714   44.488  496.424   29.713   21.879   1.0167   22.230   0.6683 -0.3510990 1.216648 
1 1 1   13   26    3 o   18.002   0.6091  325.747   20.309  328.602   36.440  324.460   24.460   18.034   1.0103   17.970   0.6805 0.6344986E-01 1.218146 
1 1 1   13   26    4 o   15.134   0.6931  228.996   20.862  253.902   31.610  209.776   27.768   15.854   0.9969   14.415   0.9631 1.438468 1.386182 
1 1 1   13   26    5 o   8.3206   0.8630   69.621   14.264   76.111   21.763   64.734   18.886   8.6533   1.2575   7.9879   1.1822 0.6653991 1.725928 
1 1 1   13   26    6 o   20.480   0.6957  424.510   28.293  416.848   42.407  430.657   37.983   20.300   1.0445   20.660   0.9192 -0.3601570 1.391409 
1 1 1   13   26    7 o   6.1443   1.1220   40.191   13.815   40.049   20.884   40.302   18.423   6.1347   1.6612   6.1538   1.5085 -0.1913786E-01 2.243931 
1 1 1   13   26    8 o   15.236   0.7187  233.432   21.898   0.0000   0.0000  233.432   21.898  ?   ?    15.236   0.7187      ?      ? 
1 1 1   13   26    9 f   2.8357   1.2253  -1.3004   12.721   0.0000   0.0000  -1.3004   12.721  ?   ?    2.8357   1.2253      ?      ? 
1 1 1   13   26   10 o   14.995   0.7666  226.310   22.989   0.0000   0.0000  226.310   22.989  ?   ?    14.995   0.7666      ?      ? 
1 1 1   13   26   11 o   41.854   0.7682  1783.87   59.871  1750.60  105.563  1799.65   72.694   41.462   1.2730   42.246   0.8604 -0.7837982 1.536484 
1 1 1   13   26   12 o   36.341   0.7198  1336.73   48.802  1335.37   86.140  1337.37   59.223   36.250   1.1882   36.432   0.8128 -0.1824074 1.439556 
1 1 1   13   26   13 o   25.202   0.6497  636.026   30.578  656.526   54.326  626.520   36.995   25.454   1.0671   24.950   0.7414 0.5035973 1.299384 
1 1 1   13   26   14 o   29.726   0.7926  897.725   47.068  847.151   66.526  948.416   66.602   28.875   1.1520   30.578   1.0891 -1.702787 1.585275 
1 1 1   13   26   15 o   15.455   0.7839  240.734   24.229  240.734   24.229   0.0000   0.0000   15.455   0.7839  ?   ?       ?      ? 
1 1 1   13   26   16 o   31.069   0.7979  973.456   49.578  973.456   49.578   0.0000   0.0000   31.069   0.7979  ?   ?       ?      ? 
1 1 1   13   26   17 o   13.864   0.8173  193.960   22.663  193.960   22.663   0.0000   0.0000   13.864   0.8173  ?   ?       ?      ? 
1 1 1   13   26   18 o   21.617   0.7640  471.305   33.032  471.305   33.032   0.0000   0.0000   21.617   0.7640  ?   ?       ?      ? 
1 1 1   13   26   19 o   17.765   0.8023  318.763   28.506  318.763   28.506   0.0000   0.0000   17.765   0.8023  ?   ?       ?      ? 
1 1 1   13   26   20 o   13.649   0.7136  187.838   19.480  187.838   19.480   0.0000   0.0000   13.649   0.7136  ?   ?       ?      ? 
1 1 1   13   26   21 o   9.8015   0.7957   92.258   14.144   84.889   16.514  112.550   27.403   9.1490   0.9025   10.454   1.3106 -1.305069 1.591305 
1 1 1   13   26   22 o   15.403   0.6674  236.005   18.322  229.934   21.380  252.793   35.552   15.093   0.7083   15.713   1.1313 -0.6200838 1.334705 
1 1 1   13   26   23 o   8.6513   1.0608   86.084   14.574   91.633   16.674   68.129   29.994   9.4955   0.8780   7.8072   1.9315 1.688264 2.121694 
1 1 1   13   26   24 o   7.2778   1.0613   47.656   13.431   36.557   15.374   83.446   27.608   5.8132   1.3484   8.7424   1.6392 -2.929143 2.122535 
1 1 1   13   26   25 o   10.577   0.8314  107.889   14.891  101.421   16.819  131.353   32.032   9.9810   0.8425   11.172   1.4335 -1.191421 1.662790 
1 1 1   13   26   26 f   11.648   0.7690  124.636   15.302  112.003   17.226  171.893   33.316   10.484   0.8215   12.811   1.3003 -2.326213 1.538098 
1 1 1   13   26   27 o   10.282   1.0100  112.415   20.549  111.907   27.179  113.093   31.398   10.301   1.3193   10.264   1.5295 0.3674507E-01 2.019903 
1 1 1   13   26   28 o   4.2316   1.2245   10.124   16.619   15.130   22.733   4.3776   24.355   4.4298   1.7451   4.0333   1.7182 0.3964915 2.448989 
1 1 1   13   26   29 o   14.426   0.7551  215.906   20.530  213.891   25.129  219.949   35.600   14.424   0.8711   14.429   1.2336 -0.5774498E-02 1.510150 
1 1 1   13   26   30 o   3.7907   1.0287   2.4096   14.261   26.413   17.583 -43.7342   24.379   4.8931   1.5786   2.6883   1.3195 2.204839 2.057491 
1 1 1   13   26   31 f   5.1401   1.2739   29.201   15.334   29.545   18.151   28.344   28.657   5.0865   1.5999   5.1938   1.9828 -0.1072702 2.547800 
1 1 1   13   26   32 o   4.2461   1.0513   20.137   12.521   29.504   13.536 -35.3722   32.953   5.0913   1.3188   3.4009   1.6376 1.690338 2.102616 
1 1 1   13   26   33 o   4.7019   1.2653   17.894   12.207   14.627   13.134   38.600   33.070   3.7884   1.3611   5.6153   2.1333 -1.826983 2.530543 
1 1 1   13   26   34 o   7.4845   1.2118   65.078   13.370   63.508   14.423   74.671   35.657   7.7338   0.9324   7.2353   2.2370 0.4984937 2.423561 
1 1 1   13   26   35 o   7.5873   1.1752   65.608   13.340   62.907   14.505   80.425   33.975   7.6653   0.9462   7.5094   2.1517 0.1559443 2.350493 
1 1 1   13   26   36 o   3.1439   1.0529  -8.6306   10.934 -11.1608   11.694   8.9405   30.818   2.1501   1.0186   4.1377   1.8431 -1.987635 2.105809 
1 1 1   13   27    0 o   34.012   0.7910  1172.40   53.803  1163.71   75.605  1181.31   76.583   33.885   1.1156   34.138   1.1217 -0.2528687 1.581993 
1 1 1   13   27    1 o   16.959   0.6022  292.332   18.917  283.234   33.584  296.560   22.895   16.738   1.0032   17.179   0.6663 -0.4413490 1.204363 
1 1 1   13   27    2 o   5.5257   0.9316   36.109   10.823   11.909   18.724   48.253   13.264   4.1397   1.5971   6.9117   0.9595 -2.772020 1.863180 
1 1 1   13   27    3 o   14.392   0.6357  209.327   16.835  208.047   30.448  209.891   20.204   14.335   1.0620   14.449   0.6991 -0.1135206 1.271471 
1 1 1   13   27    4 o   6.1508   1.0836   41.344   13.364   31.761   20.663   48.234   17.522   5.5366   1.7015   6.7651   1.3424 -1.228528 2.167243 
1 1 1   13   27    5 o   3.5289   1.0230   3.0457   11.615   10.814   17.768  -2.7513   15.349   4.0055   1.5529   3.0522   1.3322 0.9533439 2.046019 
1 1 1   13   27    6 o   12.166   0.7689  153.321   18.237  130.355   27.719  170.851   24.217   11.323   1.2240   13.008   0.9308 -1.685243 1.537754 
1 1 1   13   27    7 o   5.8803   1.0938   37.979   13.677   21.104   20.883   50.653   18.098   4.8282   1.7183   6.9325   1.3539 -2.104281 2.187574 
1 1 1   13   27    8 o   22.226   0.6965  496.743   30.960   0.0000   0.0000  496.743   30.960  ?   ?    22.226   0.6965      ?      ? 
1 1 1   13   27    9 o   16.859   0.7019  285.830   23.667   0.0000   0.0000  285.830   23.667  ?   ?    16.859   0.7019      ?      ? 
1 1 1   13   27   10 o   22.064   0.7142  489.720   31.514   0.0000   0.0000  489.720   31.514  ?   ?    22.064   0.7142      ?      ? 
1 1 1   13   27   11 f   12.102   0.7177  144.222   16.472  160.994   28.873  136.129   20.057   12.589   1.1468   11.615   0.8634 0.9734850 1.435456 
1 1 1   13   27   12 o   20.298   0.6799  433.155   25.159  375.191   44.471  460.441   30.512   19.207   1.1577   21.389   0.7133 -2.182001 1.359784 
1 1 1   13   27   13 o   18.281   0.6793  343.246   22.947  324.810   40.634  351.878   27.805   17.871   1.1369   18.690   0.7438 -0.8195534 1.358601 
1 1 1   13   27   14 o   24.719   0.7773  620.909   38.365  575.698   53.814  667.638   54.710   23.792   1.1309   25.645   1.0667 -1.853189 1.554601 
1 1 1   13   27   15 o   15.123   0.7076  223.741   20.002  210.116   23.987  254.837   36.237   14.426   0.8314   15.820   1.1453 -1.393900 1.415217 
1 1 1   13   27   16 o   13.740   0.7432  186.757   18.942  178.564   22.645  205.844   34.565   13.290   0.8519   14.190   1.2180 -0.8993568 1.486349 
1 1 1   13   27   17 o   11.740   0.8105  134.461   17.614  125.118   20.921  157.208   32.644   11.109   0.9417   12.371   1.3194 -1.262157 1.620936 
1 1 1   13   27   18 o   5.8900   1.2119   36.751   13.800   36.751   13.800   0.0000   0.0000   5.8900   1.2119  ?   ?       ?      ? 
1 1 1   13   27   19 o   11.351   0.7909  130.253   17.956  130.253   17.956   0.0000   0.0000   11.351   0.7909  ?   ?       ?      ? 
1 1 1   13   27   20 o   13.697   0.7168  189.397   19.637  189.397   19.637   0.0000   0.0000   13.697   0.7168  ?   ?       ?      ? 
1 1 1   13   27   21 o   8.0317   0.9259   58.872   13.517   45.939   15.841   93.495   25.919   6.5734   1.2507   9.4900   1.3656 -2.916670 1.851765 
1 1 1   13   27   22 o   7.8427   0.9814   61.852   13.526   57.627   15.795   73.470   26.192   7.4957   1.0536   8.1897   1.6560 -0.6939802 1.962758 
1 1 1   13   27   23 o   14.797   0.6611  209.842   17.434  194.623   20.153  255.102   34.755   13.860   0.7270   15.735   1.1044 -1.875104 1.322195 
1 1 1   13   27   24 o   7.9518   1.0188   62.334   13.763   57.078   15.717   79.621   28.503   7.4451   1.0555   8.4585   1.7429 -1.013417 2.037574 
1 1 1   13   27   25 o   9.3287   0.8554   80.767   13.901   71.542   15.774  112.837   29.411   8.3466   0.9450   10.311   1.4262 -1.964216 1.710847 
1 1 1   13   27   26 o   4.8420   1.1745   15.912   11.860   8.8224   13.266   44.155   26.478   3.4597   1.3417   6.2243   1.9282 -2.764608 2.349063 
1 1 1   13   27   27 o   8.1943   1.0453   66.811   15.214   58.463   17.739   90.037   29.590   7.4637   1.1883   8.9248   1.7201 -1.461117 2.090653 
1 1 1   13   27   28 f   20.006   0.6751  403.465   25.507  382.342   30.970  448.013   44.976   19.314   0.8017   20.698   1.0865 -1.383539 1.350265 
1 1 1   13   27   29 o   5.7016   1.3592   37.283   18.330   41.410   27.101   33.803   24.885   5.9354   1.9626   5.4678   1.8808 0.4676270 2.718341 
1 1 1   13   27   30 o   4.6511   1.2049   22.470   14.128   21.929   17.340   23.538   24.364   4.5022   1.5688   4.7999   1.8293 -0.2977109 2.409855 
1 1 1   13   27   31 o   7.0646   1.1270   64.723   15.631   78.356   19.197   37.909   26.923   8.5459   1.1232   5.5834   1.9543 2.962505 2.254065 
1 1 1   13   27   32 o   4.3481   1.1361   18.653   11.568   17.279   13.179   23.267   24.145   3.9970   1.3690   4.6992   1.8135 -0.7022119 2.272201 
1 1 1   13   27   33 o   7.2604   1.1740   61.551   13.094   60.168   14.270   68.916   32.939   7.5129   0.9497   7.0078   2.1473 0.5050936 2.347951 
1 1 1   13   27   34 o   8.9172   1.1105   89.313   14.016   86.216   15.254  106.101   35.511   9.0291   0.8447   8.8054   2.0541 0.2236528 2.220995 
1 1 1   13   27   35 o   6.9081   1.2024   60.478   12.990   59.996   14.023   63.388   34.489   7.4489   0.9413   6.3673   2.2128 1.081582 2.404714 
1 1 1   13   28    0 o   7.3301   1.0615   60.668   14.754   73.674   18.791   39.763   23.823   8.5247   1.1022   6.1356   1.8145 2.389063 2.122997 
1 1 1   13   28    1 o   11.584   0.7999  135.795   18.414  133.168   24.586  139.151   27.790   11.465   1.0722   11.702   1.1873 -0.2375774 1.599836 
1 1 1   13   28    2 o   15.239   0.6592  246.629   18.085  205.369   32.276  265.512   21.834   14.226   1.1344   16.253   0.6717 -2.026371 1.318344 
1 1 1   13   28    3 f   8.3322   0.7767   68.811   12.135   74.933   21.648   66.006   14.653   8.5781   1.2618   8.0862   0.9060 0.4918280 1.553420 
1 1 1   13   28    4 o   17.989   0.6863  327.639   24.361  324.085   37.542  330.224   32.018   17.889   1.0493   18.090   0.8850 -0.2015533 1.372664 
1 1 1   13   28    5 o   13.267   0.7477  182.003   19.274  160.167   29.989  197.372   25.159   12.552   1.1946   13.983   0.8996 -1.431396 1.495462 
1 1 1   13   28    6 o   22.751   0.6989  523.603   31.512  523.304   47.877  523.831   41.856   22.727   1.0533   22.774   0.9190 -0.4668808E-01 1.397821 
1 1 1   13   28    7 o   28.419   0.7433  824.088   41.811  772.350   62.620  865.709   56.165   27.577   1.1354   29.260   0.9597 -1.683325 1.486652 
1 1 1   13   28    8 o   31.353   0.7467  989.843   46.822   0.0000   0.0000  989.843   46.822  ?   ?    31.353   0.7467      ?      ? 
1 1 1   13   28    9 o   16.158   0.7062  262.784   22.822   0.0000   0.0000  262.784   22.822  ?   ?    16.158   0.7062      ?      ? 
1 1 1   13   28   10 o   28.125   0.7362  796.722   41.411   0.0000   0.0000  796.722   41.411  ?   ?    28.125   0.7362      ?      ? 
1 1 1   13   28   11 o   9.0461   0.8318   81.458   14.080   88.703   25.209   78.174   16.974   9.3051   1.3546   8.7871   0.9658 0.5179968 1.663653 
1 1 1   13   28   12 o   7.2663   1.0125   52.695   13.589   68.019   23.763   45.248   16.565   7.9932   1.5423   6.5394   1.3122 1.453754 2.025006 
1 1 1   13   28   13 o   28.797   0.6584  825.977   35.504  879.598   63.187  801.237   42.920   29.409   1.0743   28.186   0.7614 1.222845 1.316739 
1 1 1   13   28   14 o   13.789   0.8538  194.236   23.533  187.752   32.708  201.195   33.886   13.550   1.2069   14.027   1.2079 -0.4764423 1.707512 
1 1 1   13   28   15 o   28.031   0.6180  767.269   30.323  738.957   34.928  853.912   61.100   27.095   0.6445   28.968   1.0546 -1.872995 1.235991 
1 1 1   13   28   16 o   6.7030   1.0708   41.606   12.261   35.410   13.893   63.431   26.074   5.7725   1.2403   7.6335   1.7458 -1.860978 2.141544 
1 1 1   13   28   17 o   28.502   0.6392  818.203   36.439  818.203   36.439   0.0000   0.0000   28.502   0.6392  ?   ?       ?      ? 
1 1 1   13   28   18 o   14.166   0.6781  202.398   19.213  202.398   19.213   0.0000   0.0000   14.166   0.6781  ?   ?       ?      ? 
1 1 1   13   28   19 o   7.8789   0.9645   63.260   15.198   63.260   15.198   0.0000   0.0000   7.8789   0.9645  ?   ?       ?      ? 
1 1 1   13   28   20 o   20.233   0.6453  413.275   26.113  413.275   26.113   0.0000   0.0000   20.233   0.6453  ?   ?       ?      ? 
1 1 1   13   28   21 o   20.398   0.6266  424.225   22.490  424.374   26.219  423.811   43.751   20.497   0.6396   20.298   1.0777 0.1989803 1.253188 
1 1 1   13   28   22 f   4.9567   1.1441   25.969   12.436   27.809   14.630   21.178   23.607   5.0634   1.3985   4.8501   1.8111 0.2133498 2.288164 
1 1 1   13   28   23 o   16.661   0.6397  277.512   18.893  269.931   21.975  298.993   36.989   16.322   0.6732   17.000   1.0879 -0.6781044 1.279349 
1 1 1   13   28   24 o   4.2217   1.1566   12.440   12.294   9.6907   14.123   21.039   24.976   3.5851   1.3860   4.8583   1.8519 -1.273139 2.313162 
1 1 1   13   28   25 o   12.404   0.7366  155.201   15.534  151.395   17.712  167.885   32.332   12.196   0.7261   12.612   1.2817 -0.4160891 1.473130 
1 1 1   13   28   26 o   5.4715   1.2169   32.102   13.761   30.375   16.157   36.660   26.257   5.2233   1.4794   5.7197   1.9325 -0.4964428 2.433785 
1 1 1   13   28   27 o   5.9863   1.2088   38.824   14.042   35.197   16.524   48.245   26.635   5.5902   1.4615   6.3824   1.9258 -0.7921615 2.417551 
1 1 1   13   28   28 o   5.4332   1.1917   25.509   14.229   11.502   16.911   59.467   26.331   3.8278   1.5060   7.0385   1.8472 -3.210699 2.383353 
1 1 1   13   28   29 o   8.2289   1.1211   93.037   16.553  117.274   20.173   43.095   28.958   10.564   0.9548   5.8938   2.0288 4.670102 2.242296 
1 1 1   13   28   30 o   13.155   0.8200  198.125   19.474  221.261   24.024  153.798   33.253   14.585   0.8236   11.724   1.4182 2.861228 1.639969 
1 1 1   13   28   31 o   17.580   0.7334  342.627   23.591  365.200   28.846  297.041   40.994   18.748   0.7693   16.412   1.2489 2.335819 1.466793 
1 1 1   13   28   32 o   4.7479   1.0424   29.287   11.603   35.666   13.200   7.6023   24.336   5.5822   1.2166   3.9136   1.6929 1.668624 2.084779 
1 1 1   13   28   33 o   8.5734   0.9234   79.368   12.998   74.819   14.763   95.049   27.410   8.3816   0.8807   8.7652   1.6234 -0.3836384 1.846866 
1 1 1   13   29    0 o   28.893   0.6426  831.025   34.910  808.071   42.384  879.451   61.563   28.329   0.7481   29.457   1.0449 -1.128590 1.285119 
1 1 1   13   29    1 o   17.171   0.7145  298.403   24.501  276.807   34.192  321.197   35.127   16.527   1.0344   17.814   0.9859 -1.286697 1.429021 
1 1 1   13   29    2 o   11.894   0.6611  145.016   14.389  137.990   25.967  148.130   17.286   11.655   1.1140   12.132   0.7124 -0.4764862 1.322299 
1 1 1   13   29    3 o   8.1949   0.9022   78.272   12.279   51.715   22.194   89.985   14.740   6.9408   1.6271   9.4490   0.7800 -2.508201 1.804400 
1 1 1   13   29    4 o   19.006   0.6707  360.907   25.261  398.583   39.061  333.821   33.119   19.839   0.9844   18.172   0.9112 1.666821 1.341449 
1 1 1   13   29    5 o   14.966   0.7255  231.839   21.083  203.931   32.849  251.389   27.493   14.155   1.1603   15.776   0.8714 -1.621253 1.451086 
1 1 1   13   29    6 o   32.315   0.7617  1059.50   48.968  1068.37   73.238  1052.33   65.851   32.413   1.1298   32.217   1.0220 0.1953773 1.523434 
1 1 1   13   29    7 o   20.530   0.6920  424.199   28.161  446.224   43.223  407.954   37.121   20.976   1.0303   20.084   0.9242 0.8921528 1.384064 
1 1 1   13   29    8 o   18.864   0.6854  358.143   25.857   0.0000   0.0000  358.143   25.857  ?   ?    18.864   0.6854      ?      ? 
1 1 1   13   29    9 o   5.9599   1.2231   37.543   14.091   0.0000   0.0000   37.543   14.091  ?   ?    5.9599   1.2231      ?      ? 
1 1 1   13   29   10 o   18.993   0.7111  363.490   27.012   0.0000   0.0000  363.490   27.012  ?   ?    18.993   0.7111      ?      ? 
1 1 1   13   29   11 o   3.7087   1.0605   6.6786   11.343   8.8316   20.726   5.7580   13.553   4.0883   1.6476   3.3291   1.3356 0.7592854 2.120947 
1 1 1   13   29   12 o   13.012   0.7638  181.403   17.851  150.734   31.903  195.382   21.538   12.112   1.3170   13.912   0.7741 -1.799778 1.527601 
1 1 1   13   29   13 o   8.9336   0.8011   80.311   14.117   74.840   18.263   88.432   22.250   8.5717   1.0653   9.2954   1.1968 -0.7236862 1.602265 
1 1 1   13   29   14 o   4.6013   1.5120   21.307   16.093   21.307   16.093   0.0000   0.0000   4.6013   1.5120  ?   ?       ?      ? 
1 1 1   13   29   15 o   14.891   0.6668  223.508   19.859  223.508   19.859   0.0000   0.0000   14.891   0.6668  ?   ?       ?      ? 
1 1 1   13   29   16 o   14.679   0.6671  217.319   19.586  217.319   19.586   0.0000   0.0000   14.679   0.6671  ?   ?       ?      ? 
1 1 1   13   29   17 o   2.2922   1.0721 -11.5616   12.239 -11.5616   12.239   0.0000   0.0000   2.2922   1.0721  ?   ?       ?      ? 
1 1 1   13   29   18 o   3.8408   1.3464   13.902   12.781   13.902   12.781   0.0000   0.0000   3.8408   1.3464  ?   ?       ?      ? 
1 1 1   13   29   19 o   14.218   0.6801  204.456   19.338  204.456   19.338   0.0000   0.0000   14.218   0.6801  ?   ?       ?      ? 
1 1 1   13   29   20 o   18.592   0.6493  349.500   24.145  349.500   24.145   0.0000   0.0000   18.592   0.6493  ?   ?       ?      ? 
1 1 1   13   29   21 o   5.3567   1.1272   29.440   12.213   25.703   14.650   37.953   22.111   4.8704   1.4180   5.8430   1.7527 -0.9725924 2.254478 
1 1 1   13   29   22 o   10.531   0.7636  113.770   14.409  112.262   16.937  117.721   27.415   10.488   0.8074   10.574   1.2964 -0.8556747E-01 1.527261 
1 1 1   13   29   23 o   4.0417   1.0975   13.082   11.550   12.751   13.624   13.929   21.775   3.7657   1.3814   4.3177   1.7057 -0.5519936 2.194908 
1 1 1   13   29   24 o   4.7194   1.1568   21.526   11.825   20.033   13.499   26.453   24.521   4.3379   1.3815   5.1009   1.8559 -0.7630157 2.313661 
1 1 1   13   29   25 o   3.9097   1.1007   10.729   11.293   10.233   12.837   12.427   23.750   3.5075   1.3299   4.3119   1.7544 -0.8043816 2.201494 
1 1 1   13   29   26 o   8.9951   0.9187   83.367   15.338   77.651   18.295   96.884   28.134   8.6003   1.0636   9.3898   1.4981 -0.7894802 1.837310 
1 1 1   13   29   27 o   6.3737   1.1536   41.791   14.044   30.352   16.737   69.008   25.818   5.1339   1.5215   7.6134   1.7343 -2.479468 2.307122 
1 1 1   13   29   28 o   4.8544   1.1014   28.078   13.955   40.639   16.789  -0.0005   25.101   5.9307   1.4317   3.7782   1.6741 2.152585 2.202844 
1 1 1   13   29   29 o   11.542   0.8307  143.650   17.879  142.145   21.715  146.818   31.506   11.615   0.9348   11.470   1.3734 0.1444502 1.661327 
1 1 1   13   29   30 o   3.1515   1.0056  -3.7860   13.344   3.5070   15.920 -21.0102   24.466   3.2331   1.3835   3.0698   1.4598 0.1633294 2.011268 
1 1 1   13   29   31 o   5.2602   1.1117   34.660   11.817   36.310   13.430   29.000   24.871   5.6195   1.2291   4.9009   1.8529 0.7186880 2.223499 
1 1 1   13   29   32 f   4.0774   1.0627   19.054   11.116   22.049   12.702   9.2561   22.976   4.3131   1.3354   3.8417   1.6534 0.4713657 2.125345 
1 1 1   13   30    0 o   26.833   0.6504  745.035   32.455  776.956   39.732  681.021   56.264   27.777   0.7152   25.889   1.0867 1.888578 1.300899 
1 1 1   13   30    1 o   7.1138   1.0097   54.956   13.996   72.921   19.367   35.319   20.249   8.4634   1.1442   5.7642   1.6639 2.699238 2.019304 
1 1 1   13   30    2 o   15.695   0.7240  249.988   22.698  266.280   32.313  234.120   31.890   16.206   0.9969   15.185   1.0501 1.021492 1.447925 
1 1 1   13   30    3 o   17.877   0.6046  319.090   19.749  332.435   36.570  313.595   23.464   18.102   1.0101   17.653   0.6646 0.4484348 1.209166 
1 1 1   13   30    4 o   17.994   0.6903  330.314   24.418  316.580   37.745  340.198   32.021   17.645   1.0695   18.342   0.8729 -0.6969967 1.380519 
1 1 1   13   30    5 o   9.3700   0.8718   92.941   15.657   76.035   24.506  104.603   20.353   8.5891   1.4266   10.151   1.0025 -1.561861 1.743584 
1 1 1   13   30    6 o   12.968   0.7314  170.293   18.693  174.717   29.179  167.214   24.344   13.093   1.1142   12.843   0.9478 0.2508764 1.462822 
1 1 1   13   30    7 o   3.0347   0.9296 -10.3730   9.5912   11.870   19.038 -17.9386   11.103   4.1349   1.6062   1.9345   0.9362 2.200402 1.859125 
1 1 1   13   30    8 o   13.089   0.7205  172.723   18.861   0.0000   0.0000  172.723   18.861  ?   ?    13.089   0.7205      ?      ? 
1 1 1   13   30    9 o   4.1972   1.0343   6.6944   11.369   34.463   20.292  -6.0101   13.725   5.6847   1.6728   2.7098   1.2168 2.974862 2.068514 
1 1 1   13   30   10 o   19.414   0.7102  384.012   27.298  377.951   41.465  388.647   36.265   19.255   1.0767   19.574   0.9264 -0.3190727 1.420401 
1 1 1   13   30   11 o   13.738   0.6391  190.687   17.329  186.953   22.640  195.969   26.926   13.591   0.8329   13.886   0.9696 -0.2944660 1.278187 
1 1 1   13   30   12 o   13.692   0.6444  187.915   17.431  176.025   22.664  205.131   27.272   13.180   0.8598   14.204   0.9600 -1.024884 1.288730 
1 1 1   13   30   13 o   9.4814   0.8149   96.814   14.564  111.566   18.762   74.447   23.102   10.483   0.8949   8.4799   1.3622 2.003056 1.629807 
1 1 1   13   30   14 o   5.5841   1.5093   33.753   17.257   33.753   17.257   0.0000   0.0000   5.5841   1.5093  ?   ?       ?      ? 
1 1 1   13   30   15 o   28.044   0.7799  797.241   43.743  797.241   43.743   0.0000   0.0000   28.044   0.7799  ?   ?       ?      ? 
1 1 1   13   30   16 o   18.136   0.6303  332.037   22.862  332.037   22.862   0.0000   0.0000   18.136   0.6303  ?   ?       ?      ? 
1 1 1   13   30   17 o   19.578   0.6228  387.040   24.386  387.040   24.386   0.0000   0.0000   19.578   0.6228  ?   ?       ?      ? 
1 1 1   13   30   18 o   7.4910   0.9403   57.439   14.088   57.439   14.088   0.0000   0.0000   7.4910   0.9403  ?   ?       ?      ? 
1 1 1   13   30   19 o   17.848   0.6399  322.398   22.843  322.398   22.843   0.0000   0.0000   17.848   0.6399  ?   ?       ?      ? 
1 1 1   13   30   20 o   8.3364   0.9208   71.356   15.352   71.356   15.352   0.0000   0.0000   8.3364   0.9208  ?   ?       ?      ? 
1 1 1   13   30   21 o   13.014   0.7126  172.208   18.549  172.208   18.549   0.0000   0.0000   13.014   0.7126  ?   ?       ?      ? 
1 1 1   13   30   22 o   4.0796   1.0903   14.391   11.373   14.752   13.414   13.467   21.452   3.8995   1.3782   4.2598   1.6898 -0.3602288 2.180579 
1 1 1   13   30   23 o   3.8444   1.0312   12.462   11.333   18.946   13.500  -3.0108   20.855   4.2343   1.3845   3.4546   1.5286 0.7796650 2.062391 
1 1 1   13   30   24 o   9.0551   0.9892  101.387   13.531  111.224   15.492   69.731   27.791   10.424   0.7431   7.6863   1.8335 2.737505 1.978368 
1 1 1   13   30   25 o   8.3992   0.9193   72.705   12.818   68.591   14.593   86.592   26.813   8.1215   0.8984   8.6769   1.6041 -0.5554838 1.838606 
1 1 1   13   30   26 o   10.369   0.8501  116.871   16.138  117.969   19.417  114.419   29.019   10.613   0.9148   10.125   1.4331 0.4883356 1.700150 
1 1 1   13   30   27 f   7.1748   1.1053   65.690   14.895   75.947   18.059   43.864   26.342   8.4322   1.0708   5.9173   1.9339 2.514983 2.210565 
1 1 1   13   30   28 o   5.2006   1.1987   32.628   13.971   33.412   17.107   31.059   24.209   5.2953   1.5295   5.1059   1.8462 0.1894593 2.397466 
1 1 1   13   30   29 o   9.6573   0.8927  100.890   16.321   93.804   19.850  115.674   28.672   9.2979   1.0674   10.017   1.4312 -0.7187338 1.785461 
1 1 1   13   30   30 o   7.9546   1.0927   79.033   15.574   83.893   18.836   68.529   27.689   8.7570   1.0755   7.1523   1.9025 1.604637 2.185466 
1 1 1   13   30   31 o   5.6713   1.1156   44.195   13.098   49.163   15.150   29.493   26.063   6.5227   1.2058   4.8198   1.8774 1.702907 2.231243 
1 1 1   13   31    0 o   22.821   0.6360  544.295   26.925  577.041   33.069  479.885   46.379   23.931   0.6909   21.711   1.0681 2.220327 1.272069 
1 1 1   13   31    1 o   17.861   0.6073  320.228   20.594  314.795   25.311  330.867   35.419   17.670   0.7162   18.052   0.9810 -0.3815632 1.214654 
1 1 1   13   31    2 o   17.000   0.7126  293.582   24.224  301.931   34.639  285.590   33.891   17.237   1.0048   16.763   1.0109 0.4745712 1.425292 
1 1 1   13   31    3 o   41.950   0.7386  1771.49   57.506  1843.68  103.458  1739.22   69.177   42.430   1.2192   41.471   0.8340 0.9591331 1.477163 
1 1 1   13   31    4 f   24.829   0.6974  625.255   34.289  634.276   52.448  618.522   45.314   24.959   1.0507   24.699   0.9173 0.2593670 1.394786 
1 1 1   13   31    5 o   19.315   0.6783  374.259   25.892  407.922   40.452  350.896   33.699   20.026   1.0100   18.604   0.9057 1.421640 1.356600 
1 1 1   13   31    6 o   12.851   0.7670  173.837   18.896  146.045   29.879  192.362   24.394   11.925   1.2528   13.777   0.8853 -1.852096 1.534078 
1 1 1   13   31    7 o   9.4364   1.0577   90.806   19.962   0.0000   0.0000   90.806   19.962  ?   ?    9.4364   1.0577      ?      ? 
1 1 1   13   31    8 o   6.8022   1.0698   47.382   13.982   64.739   22.725   36.809   17.736   7.7652   1.5176   5.8392   1.5082 1.925995 2.139574 
1 1 1   13   31    9 o   9.8680   0.8745  100.114   16.788  100.440   27.057   99.911   21.407   9.8489   1.3736   9.8872   1.0826 -0.3837299E-01 1.748910 
1 1 1   13   31   10 o   11.668   0.8364  145.351   18.612  117.003   29.266  164.604   24.118   10.619   1.3780   12.717   0.9483 -2.098001 1.672708 
1 1 1   13   31   11 o   10.279   0.7226  108.656   14.647  112.366   19.380  103.715   22.368   10.505   0.9224   10.052   1.1126 0.4531898 1.445232 
1 1 1   13   31   12 o   7.3292   0.9214   56.469   12.789   30.783   17.104   89.046   19.262   5.3349   1.5260   9.3235   1.0330 -3.988605 1.842755 
1 1 1   13   31   13 o   16.275   0.6235  269.720   19.829  269.347   25.469  270.294   31.596   16.293   0.7816   16.257   0.9717 0.3535652E-01 1.247065 
1 1 1   13   31   14 f   4.8649   1.1126   24.827   12.320   25.927   16.430   23.415   18.620   4.9304   1.5175   4.7995   1.6274 0.1308465 2.225135 
1 1 1   13   31   15 o   3.4515   1.4080   5.7121   15.350   5.7121   15.350   0.0000   0.0000   3.4515   1.4080  ?   ?       ?      ? 
1 1 1   13   31   16 o   11.471   0.7272  133.544   16.684  133.544   16.684   0.0000   0.0000   11.471   0.7272  ?   ?       ?      ? 
1 1 1   13   31   17 o   9.0077   0.8256   82.827   14.873   82.827   14.873   0.0000   0.0000   9.0077   0.8256  ?   ?       ?      ? 
1 1 1   13   31   18 o   6.6210   1.0244   45.310   13.565   45.310   13.565   0.0000   0.0000   6.6210   1.0244  ?   ?       ?      ? 
1 1 1   13   31   19 f   10.521   0.7612  112.855   16.018  112.855   16.018   0.0000   0.0000   10.521   0.7612  ?   ?       ?      ? 
1 1 1   13   31   20 o   8.0853   0.8999   67.281   14.552   67.281   14.552   0.0000   0.0000   8.0853   0.8999  ?   ?       ?      ? 
1 1 1   13   31   21 o   4.8162   1.3571   25.617   13.633   25.617   13.633   0.0000   0.0000   4.8162   1.3571  ?   ?       ?      ? 
1 1 1   13   31   22 o   4.5686   1.1064   21.033   11.363   19.133   13.507   25.636   21.019   4.2355   1.3848   4.9016   1.7260 -0.6660981 2.212897 
1 1 1   13   31   23 o   4.7712   1.0799   26.027   11.405   28.837   13.493   18.999   21.338   5.0672   1.3187   4.4752   1.7104 0.5920324 2.159728 
1 1 1   13   31   24 o   3.8691   1.0305   14.319   10.457   16.647   12.291   8.2166   19.901   3.9437   1.3222   3.7945   1.5809 0.1492238 2.060961 
1 1 1   13   31   25 o   5.0920   1.1838   28.822   12.952   26.526   15.270   34.709   24.451   4.8013   1.4602   5.3827   1.8636 -0.5813661 2.367557 
1 1 1   13   31   26 o   8.3072   0.9644   75.638   14.631   71.479   17.705   84.596   25.984   8.1559   1.0854   8.4585   1.5945 -0.3025846 1.928826 
1 1 1   13   31   27 o   3.9005   1.1308   10.126   13.713   4.2596   17.209   20.329   22.697   3.3596   1.4380   4.4414   1.7456 -1.081800 2.261667 
1 1 1   13   31   28 o   4.5787   1.1953   24.579   14.688   29.293   18.484   16.506   24.191   4.8917   1.6210   4.2656   1.7570 0.6261077 2.390578 
1 1 1   13   31   29 o   5.1418   1.2406   31.634   15.141   21.722   19.072   48.531   24.900   4.3319   1.6258   5.9517   1.8742 -1.619815 2.481111 
1 1 1   13   32    0 o   21.510   0.5622  460.425   21.422  451.830   24.940  484.606   41.833   21.189   0.5885   21.831   0.9581 -0.6420231 1.124410 
1 1 1   13   32    1 o   27.507   0.5895  755.897   28.608  744.368   33.257  788.697   56.095   27.190   0.6116   27.824   1.0080 -0.6348648 1.179039 
1 1 1   13   32    2 o   25.239   0.7360  643.454   37.154  643.454   37.154   0.0000   0.0000   25.239   0.7360  ?   ?       ?      ? 
1 1 1   13   32    3 f   14.770   0.7531  220.499   22.247  220.499   22.247   0.0000   0.0000   14.770   0.7531  ?   ?       ?      ? 
1 1 1   13   32    4 o   10.625   0.7618  113.976   15.936  123.638   25.234  107.566   20.552   10.979   1.1492   10.272   1.0004 0.7071981 1.523646 
1 1 1   13   32    5 o   14.363   0.7340  215.540   20.401  188.639   31.985  233.991   26.489   13.546   1.1806   15.181   0.8725 -1.635155 1.468018 
1 1 1   13   32    6 o   12.087   0.7559  150.010   17.743  147.885   28.602  151.340   22.622   11.982   1.1936   12.192   0.9278 -0.2098904 1.511755 
1 1 1   13   32    7 o   15.505   0.7406  256.162   21.895  204.296   34.338  291.697   28.422   14.063   1.2209   16.948   0.8385 -2.884753 1.481108 
1 1 1   13   32    8 o   8.3383   0.9051   69.194   14.698   85.685   24.429   59.837   18.401   9.0686   1.3469   7.6080   1.2093 1.460556 1.810152 
1 1 1   13   32    9 o   16.035   0.7534  274.718   23.077  216.187   35.817  316.263   30.176   14.440   1.2402   17.630   0.8558 -3.189909 1.506814 
1 1 1   13   32   10 o   14.064   0.6138  199.240   17.090  186.713   22.360  216.839   26.503   13.551   0.8250   14.577   0.9091 -1.026548 1.227626 
1 1 1   13   32   11 o   5.7658   1.0167   36.904   11.941   46.352   16.363   26.141   17.465   6.5675   1.2918   4.9640   1.5704 1.603532 2.033405 
1 1 1   13   32   12 o   5.7845   0.9812   37.239   12.043   51.984   16.258   19.308   17.928   7.0874   1.1469   4.4815   1.5924 2.605950 1.962428 
1 1 1   13   32   13 o   14.045   0.6323  201.722   17.538  201.826   23.069  201.579   26.998   14.074   0.8196   14.016   0.9631 0.5819511E-01 1.264649 
1 1 1   13   32   14 o   3.2399   0.9735   1.7865   10.995   3.0888   14.907   0.2331   16.281   3.2501   1.3623   3.2297   1.3909 0.2033377E-01 1.946933 
1 1 1   13   32   15 o   6.3840   1.3742   44.635   17.026   44.635   17.026   0.0000   0.0000   6.3840   1.3742  ?   ?       ?      ? 
1 1 1   13   32   16 o   17.730   0.7697  320.466   27.295  320.466   27.295   0.0000   0.0000   17.730   0.7697  ?   ?       ?      ? 
1 1 1   13   32   17 f   18.337   0.6237  340.811   22.874  340.811   22.874   0.0000   0.0000   18.337   0.6237  ?   ?       ?      ? 
1 1 1   13   32   18 o   3.9145   1.3210   15.610   12.268   15.610   12.268   0.0000   0.0000   3.9145   1.3210  ?   ?       ?      ? 
1 1 1   13   32   19 o   4.5684   1.3115   22.921   12.611   22.921   12.611   0.0000   0.0000   4.5684   1.3115  ?   ?       ?      ? 
1 1 1   13   32   20 o   4.5064   1.3040   22.391   12.423   22.391   12.423   0.0000   0.0000   4.5064   1.3040  ?   ?       ?      ? 
1 1 1   13   32   21 o   2.8490   1.2188   1.1786   12.349   1.1786   12.349   0.0000   0.0000   2.8490   1.2188  ?   ?       ?      ? 
1 1 1   13   32   22 o   3.1659   0.9641   2.1816   10.385   2.1985   12.516   2.1441   18.607   2.9090   1.2353   3.4229   1.4805 -0.5139468 1.928160 
1 1 1   13   32   23 o   9.8940   0.7543  104.400   13.726  104.482   16.518  104.218   24.677   10.025   0.8238   9.7633   1.2637 0.2614613 1.508558 
1 1 1   13   32   24 o   4.4908   1.0927   21.274   11.276   18.050   13.686   28.090   19.899   4.0745   1.3951   4.9071   1.6822 -0.8326416 2.185461 
1 1 1   13   32   25 o   6.0319   1.1597   43.471   14.126   37.494   18.084   52.827   22.625   5.5599   1.5618   6.5040   1.7149 -0.9441204 2.319461 
1 1 1   13   32   26 o   5.7772   1.0770   35.268   14.306   10.642   18.368   73.237   22.808   3.7327   1.5335   7.8216   1.5127 -4.088891 2.154052 
1 1 1   13   32   27 o   6.1351   1.1787   50.455   15.223   58.360   19.192   37.047   24.997   6.9848   1.4222   5.2854   1.8800 1.699443 2.357342 
1 1 1   13   32   28 o   4.6029   1.2111   24.338   14.529   17.803   18.245   35.666   24.022   4.0552   1.5732   5.1506   1.8418 -1.095463 2.422234 
1 1 1   13   33    0 o   29.608   0.6171  884.434   36.540  884.434   36.540   0.0000   0.0000   29.608   0.6171  ?   ?       ?      ? 
1 1 1   13   33    1 o   4.9953   1.0804   26.573   10.479   26.573   10.479   0.0000   0.0000   4.9953   1.0804  ?   ?       ?      ? 
1 1 1   13   33    2 o   24.769   0.5954  618.694   29.496  618.694   29.496   0.0000   0.0000   24.769   0.5954  ?   ?       ?      ? 
1 1 1   13   33    3 o   14.503   0.7458  213.167   21.634  213.167   21.634   0.0000   0.0000   14.503   0.7458  ?   ?       ?      ? 
1 1 1   13   33    4 o   12.974   0.6009  169.986   15.424  162.706   20.198  180.170   23.890   12.657   0.7979   13.291   0.8987 -0.6344786 1.201813 
1 1 1   13   33    5 o   11.207   0.7482  126.069   16.521  147.284   26.271  112.191   21.249   11.957   1.0986   10.458   1.0159 1.499001 1.496327 
1 1 1   13   33    6 f   7.9047   0.9281   63.123   14.048   84.695   22.712   49.757   17.878   9.0226   1.2586   6.7867   1.3644 2.235935 1.856282 
1 1 1   13   33    7 o   14.663   0.7027  218.665   20.254  230.640   32.065  210.714   26.126   14.965   1.0714   14.362   0.9096 0.6026182 1.405408 
1 1 1   13   33    8 o   23.434   0.7040  566.454   32.561  546.169   49.708  581.701   43.094   23.011   1.0801   23.857   0.9031 -0.8464108 1.407921 
1 1 1   13   33    9 o   9.9186   0.9150  110.885   16.188   81.774   26.346  128.543   20.519   8.6316   1.5845   11.206   0.9156 -2.574111 1.830014 
1 1 1   13   33   10 o   11.202   0.6571  127.170   14.615  108.558   19.575  150.612   21.969   10.281   0.9521   12.124   0.9060 -1.843801 1.314241 
1 1 1   13   33   11 o   13.143   0.6273  176.692   16.347  174.786   21.692  179.196   24.868   13.081   0.8291   13.205   0.9416 -0.1238422 1.254624 
1 1 1   13   33   12 o   9.8042   0.7149   98.785   13.916   95.397   18.469  103.237   21.166   9.6261   0.9593   9.9822   1.0602 -0.3561201 1.429774 
1 1 1   13   33   13 o   9.2710   0.7498   87.693   13.454   60.933   17.901  122.429   20.395   7.6340   1.1724   10.908   0.9349 -3.273945 1.499526 
1 1 1   13   33   14 f   4.6260   1.0435   21.917   11.230   13.638   15.305   31.574   16.530   3.9216   1.4594   5.3304   1.4917 -1.408886 2.086920 
1 1 1   13   33   15 o   26.822   0.6323  741.519   32.857  744.653   41.691  736.383   53.380   26.994   0.7722   26.650   1.0015 0.3443737 1.264645 
1 1 1   13   33   16 o   13.670   0.8338  191.958   22.795  191.958   22.795   0.0000   0.0000   13.670   0.8338  ?   ?       ?      ? 
1 1 1   13   33   17 o   17.815   0.6243  322.547   22.244  322.547   22.244   0.0000   0.0000   17.815   0.6243  ?   ?       ?      ? 
1 1 1   13   33   18 o   4.1151   1.2874   18.329   11.770   18.329   11.770   0.0000   0.0000   4.1151   1.2874  ?   ?       ?      ? 
1 1 1   13   33   19 o   2.7032   1.1650   0.3987   11.436   0.3987   11.436   0.0000   0.0000   2.7032   1.1650  ?   ?       ?      ? 
1 1 1   13   33   20 o   10.056   0.7820  104.629   15.727  104.629   15.727   0.0000   0.0000   10.056   0.7820  ?   ?       ?      ? 
1 1 1   13   33   21 o   7.7457   0.9339   63.082   14.468   63.082   14.468   0.0000   0.0000   7.7457   0.9339  ?   ?       ?      ? 
1 1 1   13   33   22 o   3.4598   1.3502   9.9705   13.499   9.9705   13.499   0.0000   0.0000   3.4598   1.3502  ?   ?       ?      ? 
1 1 1   13   33   23 o   7.7106   0.9120   71.399   12.352   79.930   15.196   54.790   21.204   8.7098   0.8724   6.7114   1.6019 1.998322 1.824074 
1 1 1   13   33   24 o   3.7548   0.9672   13.151   11.051   24.434   13.441 -10.3917   19.415   4.5610   1.3662   2.9485   1.3695 1.612490 1.934396 
1 1 1   13   33   25 o   19.637   0.6881  416.749   25.862  419.202   32.385  412.431   42.970   19.935   0.8123   19.340   1.1109 0.5946503 1.376189 
1 1 1   13   33   26 o   4.9001   1.1795   27.650   14.265   14.899   18.411   46.802   22.563   3.8959   1.5589   5.9043   1.7704 -2.008403 2.358932 
1 1 1   13   34    0 o   13.088   0.6012  173.001   15.736  173.001   15.736   0.0000   0.0000   13.088   0.6012  ?   ?       ?      ? 
1 1 1   13   34    1 o   2.3701   1.0318  -1.2344   9.1563  -1.2344   9.1563   0.0000   0.0000   2.3701   1.0318  ?   ?       ?      ? 
1 1 1   13   34    2 o   6.6296   0.8485   44.852   11.250   44.852   11.250   0.0000   0.0000   6.6296   0.8485  ?   ?       ?      ? 
1 1 1   13   34    3 o   13.858   0.7476  195.190   20.720  195.190   20.720   0.0000   0.0000   13.858   0.7476  ?   ?       ?      ? 
1 1 1   13   34    4 o   6.6579   1.0786   45.871   14.362   45.871   14.362   0.0000   0.0000   6.6579   1.0786  ?   ?       ?      ? 
1 1 1   13   34    5 o   4.4008   1.0431   15.078   11.711   34.707   18.491   1.9326   15.132   5.5938   1.5821   3.2078   1.3600 2.386061 2.086263 
1 1 1   13   34    6 o   5.1319   1.0946   29.516   12.500   19.408   20.120   35.869   15.952   4.5562   1.6776   5.7075   1.4065 -1.151386 2.189188 
1 1 1   13   34    7 o   17.818   0.6909  329.805   24.162  311.632   37.336  342.900   31.694   17.336   1.0768   18.300   0.8659 -0.9644814 1.381834 
1 1 1   13   34    8 o   6.0326   1.0583   36.073   12.960   63.256   21.552   20.673   16.221   7.5831   1.4741   4.4822   1.5189 3.100923 2.116631 
1 1 1   13   34    9 o   13.686   0.7587  203.586   19.632  157.539   30.927  234.662   25.407   12.230   1.2644   15.142   0.8389 -2.912245 1.517400 
1 1 1   13   34   10 o   15.226   0.5908  237.133   17.825  235.273   23.625  239.592   27.161   15.181   0.7781   15.271   0.8893 -0.9087849E-01 1.181638 
1 1 1   13   34   11 o   10.252   0.6989  112.046   13.864  130.415   18.573   88.931   20.834   11.283   0.8230   9.2208   1.1297 2.062364 1.397747 
1 1 1   13   34   12 o   15.448   0.5969  242.989   18.237  231.822   23.850  258.711   28.298   15.049   0.7924   15.848   0.8928 -0.7995062 1.193746 
1 1 1   13   34   13 o   11.288   0.6621  129.805   14.793  107.187   19.700  159.056   22.402   10.165   0.9690   12.412   0.9025 -2.247242 1.324157 
1 1 1   13   34   14 o   8.4285   0.8386   79.148   13.064   98.089   17.696   56.462   19.366   9.7357   0.9088   7.1212   1.4096 2.614485 1.677205 
1 1 1   13   34   15 o   12.919   0.6330  171.770   16.211  164.107   21.363  182.173   24.891   12.606   0.8473   13.233   0.9405 -0.6271811 1.265901 
1 1 1   13   34   16 o   16.446   0.7776  278.803   25.578  278.803   25.578   0.0000   0.0000   16.446   0.7776  ?   ?       ?      ? 
1 1 1   13   34   17 o   2.0812   1.0066 -18.7746   12.794 -18.7746   12.794   0.0000   0.0000   2.0812   1.0066  ?   ?       ?      ? 
1 1 1   13   34   18 o   2.3081   1.0705  -8.4463   11.799  -8.4463   11.799   0.0000   0.0000   2.3081   1.0705  ?   ?       ?      ? 
1 1 1   13   34   19 o   3.5857   1.3092   12.557   12.217   12.557   12.217   0.0000   0.0000   3.5857   1.3092  ?   ?       ?      ? 
1 1 1   13   34   20 o   5.8680   1.1741   38.551   13.298   38.551   13.298   0.0000   0.0000   5.8680   1.1741  ?   ?       ?      ? 
1 1 1   13   34   21 o   2.3617   1.0847  -6.3827   11.700  -6.3827   11.700   0.0000   0.0000   2.3617   1.0847  ?   ?       ?      ? 
1 1 1   13   34   22 o   14.661   0.6895  222.831   20.218  222.831   20.218   0.0000   0.0000   14.661   0.6895  ?   ?       ?      ? 
1 1 1   13   34   23 o   2.4542   0.7958  -7.0034   8.9044 -11.8845   12.105  -1.2481   13.144   2.1810   1.0342   2.7273   1.2098 -0.5462353 1.591599 
1 1 1   13   34   24 o   6.9460   0.9750   57.750   13.066   55.993   18.270   59.589   18.692   6.8302   1.3849   7.0617   1.3729 -0.2315803 1.950057 
1 1 1   13   35    0 o   13.368   0.5968  180.816   15.956  180.816   15.956   0.0000   0.0000   13.368   0.5968  ?   ?       ?      ? 
1 1 1   13   35    1 o   13.057   0.6013  172.541   15.704  172.541   15.704   0.0000   0.0000   13.057   0.6013  ?   ?       ?      ? 
1 1 1   13   35    2 o   6.8871   0.8094   48.476   11.149   48.476   11.149   0.0000   0.0000   6.8871   0.8094  ?   ?       ?      ? 
1 1 1   13   35    3 o   18.494   0.7143  347.995   26.421  347.995   26.421   0.0000   0.0000   18.494   0.7143  ?   ?       ?      ? 
1 1 1   13   35    4 o   10.435   0.8249  111.463   17.215  111.463   17.215   0.0000   0.0000   10.435   0.8249  ?   ?       ?      ? 
1 1 1   13   35    5 f   11.452   0.7619  139.852   16.831  121.199   26.431  152.575   21.829   10.724   1.2324   12.180   0.8961 -1.456024 1.523740 
1 1 1   13   35    6 o   4.6410   1.0775   23.254   11.725   16.598   18.728   27.545   15.037   4.2888   1.6108   4.9933   1.4317 -0.7044148 2.155065 
1 1 1   13   35    7 o   9.0723   0.8168   82.373   14.458  112.172   23.402   63.979   18.386   10.346   1.1309   7.7983   1.1789 2.547863 1.633625 
1 1 1   13   35    8 f   11.422   0.7521  136.848   16.684  133.155   26.750  139.200   21.344   11.235   1.1905   11.610   0.9193 -0.3750000 1.504122 
1 1 1   13   35    9 o   2.7820   0.8826  -5.8637   10.466 -21.5796   18.152   1.9635   12.810   2.6034   1.2434   2.9606   1.2530 -0.3571327 1.765263 
1 1 1   13   35   10 o   7.0417   0.8238   52.779   11.308   46.554   15.448   59.964   16.597   6.5295   1.2280   7.5539   1.0986 -1.024418 1.647680 
1 1 1   13   35   11 o   9.7081   0.6726   98.430   12.988  102.882   17.751   93.301   19.053   9.9686   0.8904   9.4477   1.0083 0.5209293 1.345167 
1 1 1   13   35   12 o   9.7743   0.6766   99.499   13.168   97.260   17.721  102.259   19.676   9.6689   0.9164   9.8797   0.9958 -0.2108088 1.353270 
1 1 1   13   35   13 o   4.2162   0.9208   17.488   10.088   33.236   13.908  -0.0000   14.656   5.4301   1.2982   3.0022   1.3062 2.427806 1.841631 
1 1 1   13   35   14 o   3.3499   0.9556   7.3249   9.9013   5.0764   13.837   9.6843   14.174   3.1940   1.3234   3.5059   1.3790 -0.3119161 1.911295 
1 1 1   13   35   15 o   3.4427   0.9725   8.3100   10.178   5.0375   14.135   11.834   14.667   3.2119   1.3348   3.6735   1.4146 -0.4616425 1.944925 
1 1 1   13   35   16 o   4.6726   1.0385   25.083   10.847   26.917   14.865   22.994   15.866   4.8298   1.4344   4.5154   1.5021 0.3143463 2.076979 
1 1 1   13   35   17 o   4.2651   1.4459   20.220   14.699   20.220   14.699   0.0000   0.0000   4.2651   1.4459  ?   ?       ?      ? 
1 1 1   13   35   18 o   6.7678   1.2723   52.106   16.590   52.106   16.590   0.0000   0.0000   6.7678   1.2723  ?   ?       ?      ? 
1 1 1   13   35   19 o   2.1280   1.0106 -12.1833   11.650 -12.1833   11.650   0.0000   0.0000   2.1280   1.0106  ?   ?       ?      ? 
1 1 1   13   35   20 o   10.103   0.7706  106.873   15.572  106.873   15.572   0.0000   0.0000   10.103   0.7706  ?   ?       ?      ? 
1 1 1   13   35   21 o   12.589   0.6983  165.210   17.581  165.210   17.581   0.0000   0.0000   12.589   0.6983  ?   ?       ?      ? 
1 1 1   13   35   22 o   8.5036   0.8917   77.604   15.166   77.604   15.166   0.0000   0.0000   8.5036   0.8917  ?   ?       ?      ? 
1 1 1   13   36    0 o   7.5663   0.7776   58.638   11.767   58.638   11.767   0.0000   0.0000   7.5663   0.7776  ?   ?       ?      ? 
1 1 1   13   36    1 o   16.480   0.5895  275.405   19.431  275.405   19.431   0.0000   0.0000   16.480   0.5895  ?   ?       ?      ? 
1 1 1   13   36    2 o   10.444   0.6849  111.187   14.307  111.187   14.307   0.0000   0.0000   10.444   0.6849  ?   ?       ?      ? 
1 1 1   13   36    3 o   4.4928   1.4169   21.974   14.227   21.974   14.227   0.0000   0.0000   4.4928   1.4169  ?   ?       ?      ? 
1 1 1   13   36    4 o   4.6096   1.4874   23.177   15.610   23.177   15.610   0.0000   0.0000   4.6096   1.4874  ?   ?       ?      ? 
1 1 1   13   36    5 f   14.240   0.7774  205.820   20.850  237.118   37.192  191.475   25.179   14.897   1.2483   13.584   0.9268 1.313727 1.554710 
1 1 1   13   36    6 o   10.095   0.9187  107.362   16.622  115.302   31.730  104.358   19.514   10.189   1.5571   10.001   0.9757 0.1882610 1.837487 
1 1 1   13   36    7 o   18.725   0.6641  360.392   24.635  402.602   38.165  330.243   32.255   19.625   0.9724   17.826   0.9047 1.798828 1.328156 
1 1 1   13   36    8 o   8.6934   0.8914   84.657   14.369   73.242   22.992   91.974   18.407   8.0253   1.4872   9.3616   0.9831 -1.336264 1.782792 
1 1 1   13   36    9 o   4.9801   1.0595   29.546   11.909   17.562   19.633   36.521   14.979   4.2882   1.6402   5.6719   1.3415 -1.383716 2.118911 
1 1 1   13   36   10 o   4.9729   0.9708   28.298   9.9755   29.103   13.913   27.448   14.310   5.0489   1.3512   4.8970   1.3942 0.1519127 1.941505 
1 1 1   13   36   11 o   6.6212   0.8475   48.348   10.917   52.482   15.123   43.850   15.775   7.0136   1.0781   6.2289   1.3079 0.7846813 1.694964 
1 1 1   13   36   12 o   4.9640   0.9759   28.393   10.194   33.977   14.260   22.557   14.579   5.4567   1.3208   4.4714   1.4369 0.9853382 1.951762 
1 1 1   13   36   13 o   10.220   0.6622  109.992   13.457  109.324   18.077  110.822   20.155   10.213   0.8850   10.227   0.9854 -0.1367092E-01 1.324446 
1 1 1   13   36   14 o   5.4814   0.9722   34.901   10.637   34.893   14.852   34.908   15.240   5.4878   1.3601   5.4751   1.3894 0.1272535E-01 1.944310 
1 1 1   13   36   15 o   9.4674   0.6985   95.387   13.160   92.037   17.631   99.603   19.776   9.3048   0.9474   9.6300   1.0268 -0.3251972 1.397092 
1 1 1   13   36   16 o   3.1135   0.8304  -5.4663   9.7046   22.496   13.621 -34.2981   13.831   4.3967   1.3864   1.8303   0.9146 2.566373 1.660862 
1 1 1   13   36   17 o   3.4913   0.9448   8.5467   10.065  -2.9579   14.058   20.649   14.418   2.7479   1.2328   4.2347   1.4320 -1.486811 1.889616 
1 1 1   13   36   18 o   4.5908   1.4352   25.347   14.631   25.347   14.631   0.0000   0.0000   4.5908   1.4352  ?   ?       ?      ? 
1 1 1   13   36   19 o   3.1223   1.3129   5.3813   13.919   5.3813   13.919   0.0000   0.0000   3.1223   1.3129  ?   ?       ?      ? 
1 1 1   13   37    0 o   11.956   0.6660  146.391   15.925  146.391   15.925   0.0000   0.0000   11.956   0.6660  ?   ?       ?      ? 
1 1 1   13   37    1 o   6.1997   0.9648   40.402   11.964   40.402   11.964   0.0000   0.0000   6.1997   0.9648  ?   ?       ?      ? 
1 1 1   13   37    2 o   15.069   0.7761  234.691   23.391  234.691   23.391   0.0000   0.0000   15.069   0.7761  ?   ?       ?      ? 
1 1 1   13   37    3 o   11.722   0.8341  142.785   19.554  142.785   19.554   0.0000   0.0000   11.722   0.8341  ?   ?       ?      ? 
1 1 1   13   37    4 o   6.1069   1.3137   42.190   15.570   42.190   15.570   0.0000   0.0000   6.1069   1.3137  ?   ?       ?      ? 
1 1 1   13   37    5 o   8.5484   1.0671   80.004   15.706   91.551   30.885   75.977   18.241   8.6589   1.8402   8.4378   1.0809 0.2210569 2.134154 
1 1 1   13   37    6 o   6.2386   1.1960   48.488   14.103   40.355   29.844   50.827   16.003   5.7191   2.0521   6.7581   1.2293 -1.038957 2.392093 
1 1 1   13   37    7 o   6.1413   1.0291   49.326   13.167   21.553   23.061   62.760   16.039   4.6045   1.7736   7.6781   1.0445 -3.073570 2.058276 
1 1 1   13   37    8 o   10.711   0.8162  125.762   16.403  117.956   27.900  129.886   20.278   10.303   1.3539   11.120   0.9118 -0.8167419 1.632342 
1 1 1   13   37    9 o   7.9145   1.2894   77.494   15.926   75.465   39.567   77.886   17.397   7.2770   2.3698   8.5521   1.0171 -1.275175 2.578812 
1 1 1   13   37   10 o   4.7310   0.9434   27.168   11.823  -6.2756   20.425   44.021   14.499   3.1980   1.4553   6.2640   1.2010 -3.066005 1.886899 
1 1 1   13   37   11 o   14.683   0.6587  227.848   19.273  237.904   28.711  219.599   26.002   14.950   0.9602   14.415   0.9019 0.5352354 1.317381 
1 1 1   13   37   12 o   13.088   0.7213  180.351   18.601  208.799   29.563  161.709   23.932   13.881   1.0649   12.294   0.9733 1.586886 1.442628 
1 1 1   13   37   13 o   10.899   0.8056  128.962   16.808  136.337   28.361  124.969   20.867   10.998   1.2893   10.800   0.9660 0.1980267 1.611101 
1 1 1   13   37   14 o   3.4953   1.0697   4.4658   11.595   11.409   24.851   2.5336   13.109   4.0628   1.7333   2.9277   1.2542 1.135059 2.139456 
1 1 1   13   37   15 o   6.7250   1.0196   54.175   13.175   57.138   20.313   52.024   17.309   6.8163   1.5278   6.6337   1.3505 0.1826224 2.039177 
1 1 1   13   37   16 o   7.8883   0.7721   68.928   12.155   68.357   16.643   69.581   17.794   7.8781   1.0563   7.8986   1.1264 -0.2047825E-01 1.544215 
1 1 1   13   38    0 o   10.214   0.6926  107.486   14.149  107.486   14.149   0.0000   0.0000   10.214   0.6926  ?   ?       ?      ? 
1 1 1   13   38    1 o   9.4954   0.7171   93.119   13.618   93.119   13.618   0.0000   0.0000   9.4954   0.7171  ?   ?       ?      ? 
1 1 1   13   38    2 o   7.4356   0.8407   57.815   12.503   57.815   12.503   0.0000   0.0000   7.4356   0.8407  ?   ?       ?      ? 
1 1 1   13   38    3 o   10.217   0.8680  109.576   17.736  109.576   17.736   0.0000   0.0000   10.217   0.8680  ?   ?       ?      ? 
1 1 1   13   38    4 o   12.733   0.8117  169.372   20.672  169.372   20.672   0.0000   0.0000   12.733   0.8117  ?   ?       ?      ? 
1 1 1   13   38    5 o   4.6920   1.2049   21.438   13.056   37.636   26.124   16.045   15.074   5.4472   1.9236   3.9369   1.4517 1.510341 2.409876 
1 1 1   13   38    6 o   7.0254   1.1631   60.958   14.657   57.498   29.519   62.089   16.885   6.5047   2.0394   7.5462   1.1188 -1.041501 2.326125 
1 1 1   13   38    7 o   8.5817   1.0347   79.510   17.759   0.0000   0.0000   79.510   17.759  ?   ?    8.5817   1.0347      ?      ? 
1 1 1   13   38    8 o   13.759   0.7567  207.731   19.769  198.367   33.017  212.964   24.682   13.327   1.2387   14.190   0.8697 -0.8631315 1.513499 
1 1 1   13   38    9 o   5.8287   1.1970   40.892   13.293   47.355   27.631   38.946   15.163   5.9017   1.9825   5.7556   1.3420 0.1461000 2.393980 
1 1 1   13   38   10 o   8.9350   0.7513   86.653   13.383   93.414   19.913   81.084   18.073   9.2404   1.0775   8.6296   1.0472 0.6107922 1.502513 
1 1 1   13   38   11 o   7.3403   0.9114   62.107   12.733   62.151   20.241   62.078   16.381   7.1754   1.4601   7.5051   1.0913 -0.3297224 1.822875 
1 1 1   13   38   12 o   7.7301   0.8756   66.072   13.226   77.516   21.641   59.248   16.711   8.1831   1.3223   7.2770   1.1482 0.9060640 1.751226 
1 1 1   13   38   13 o   9.1371   0.8082   90.049   14.487  114.290   23.361   74.902   18.467   10.086   1.1581   8.1884   1.1276 1.897452 1.616434 
1 1 1   13   39    0 o   14.498   0.6080  216.298   17.629  216.298   17.629   0.0000   0.0000   14.498   0.6080  ?   ?       ?      ? 
1 1 1   13   39    1 o   11.791   0.6452  143.620   15.215  143.620   15.215   0.0000   0.0000   11.791   0.6452  ?   ?       ?      ? 
1 1 1   13   39    2 o   4.1944   1.2345   20.307   11.051   20.307   11.051   0.0000   0.0000   4.1944   1.2345  ?   ?       ?      ? 
1 1 1   13   39    3 o   12.889   0.7819  174.441   20.157  174.441   20.157   0.0000   0.0000   12.889   0.7819  ?   ?       ?      ? 
1 1 1   13   39    4 o   4.2303   1.4133   20.930   14.042   20.930   14.042   0.0000   0.0000   4.2303   1.4133  ?   ?       ?      ? 
1 1 1   13   39    5 o   8.1448   1.0290   82.882   15.115   66.292   25.315   92.072   18.842   7.1030   1.7843   9.1866   1.0255 -2.083586 2.058030 
1 1 1   13   39    6 o   5.4052   1.1218   41.046   13.478   18.940   28.407   47.469   15.312   4.4200   1.8680   6.3904   1.2428 -1.970463 2.243657 
1 1 1   13   39    7 o   8.1589   1.1072   81.934   15.382   81.901   30.151   81.945   17.884   7.6770   1.9577   8.6408   1.0349 -0.9638424 2.214373 
1 1 1   13   39    8 o   4.3578   1.0662   23.851   12.001   7.0620   23.194   29.989   14.024   3.7452   1.6360   4.9705   1.3677 -1.225378 2.132433 
1 1 1   14    0    0 f   22.816   0.6979  524.557   31.671  540.132   44.142  508.034   45.467   23.172   0.9562   22.460   1.0169 -0.000000 0.000000 
1 1 1   14    0    1 o   69.846   1.2030  4900.96  167.718  4691.79  236.491  5112.63  237.893   68.338   1.7328   71.354   1.6691 -0.000000 0.000000 
1 1 1   14    0    2 o   37.497   0.8173  1411.59   61.154  1406.18   85.821  1417.18   87.165   37.424   1.1490   37.569   1.1626 -0.000000 0.000000 
1 1 1   14    0    3 o   24.036   0.7162  581.309   34.287  581.447   48.166  581.167   48.820   24.040   1.0058   24.032   1.0199 -0.000000 0.000000 
1 1 1   14    0    4 o   45.155   1.2660  2046.60  114.134  2046.60  114.134   0.0000   0.0000   45.155   1.2660   45.155   1.2660 -0.000000 0.000000 
1 1 1   14    0    5 o   30.372   1.0692  926.724   64.762  926.724   64.762   0.0000   0.0000   30.372   1.0692   30.372   1.0692 -0.000000 0.000000 
1 1 1   14    0    6 o   69.664   1.7060  4872.65  237.373  4872.65  237.373   0.0000   0.0000   69.664   1.7060   69.664   1.7060 -0.000000 0.000000 
1 1 1   14    0    7 o   45.004   1.2755  2032.69  114.595  2032.69  114.595   0.0000   0.0000   45.004   1.2755   45.004   1.2755 -0.000000 0.000000 
1 1 1   14    0    8 o   27.787   1.0537  776.070   58.369  776.070   58.369   0.0000   0.0000   27.787   1.0537   27.787   1.0537 -0.000000 0.000000 
1 1 1   14    0    9 o   5.6724   1.8556   41.088   18.654   41.088   18.654   0.0000   0.0000   5.6724   1.8556   5.6724   1.8556 -0.000000 0.000000 
1 1 1   14    0   10 f   38.331   1.1853  1474.96   90.673  1474.96   90.673   0.0000   0.0000   38.331   1.1853   38.331   1.1853 -0.000000 0.000000 
1 1 1   14    0   11 o   64.289   1.6215  4148.63  208.186   0.0000   0.0000  4148.63  208.186   64.289   1.6215   64.289   1.6215 -0.000000 0.000000 
1 1 1   14    0   12 o   90.547   2.1235  8241.38  384.080   0.0000   0.0000  8241.38  384.080   90.547   2.1235   90.547   2.1235 -0.000000 0.000000 
1 1 1   14    0   13 o   3.8530   2.0307   21.513   20.827   0.0000   0.0000   21.513   20.827   3.8530   2.0307   3.8530   2.0307 -0.000000 0.000000 
1 1 1   14    0   14 o   94.494   2.2056  8981.48  416.310   0.0000   0.0000  8981.48  416.310   94.494   2.2056   94.494   2.2056 -0.000000 0.000000 
1 1 1   14    0   15 o   79.766   1.3538  6395.16  215.584  6147.92  304.111  6644.92  305.659   78.207   1.9470   81.325   1.8815 -0.000000 0.000000 
1 1 1   14    0   16 o   53.376   1.0193  2863.65  108.341  2604.74  152.178  3129.75  154.277   50.913   1.4974   55.838   1.3834 -0.000000 0.000000 
1 1 1   14    0   17 o   9.3095   1.2011   91.676   19.750   76.645   25.186  115.683   31.829   8.2540   1.7324   10.365   1.6640 -0.000000 0.000000 
1 1 1   14    0   18 o   43.718   0.9129  1920.48   79.637  1964.48  112.401  1876.12  112.848   44.225   1.2732   43.211   1.3085 -0.000000 0.000000 
1 1 1   14    0   19 o   59.275   1.0884  3531.37  128.825  3472.92  181.985  3590.08  182.388   58.780   1.5505   59.769   1.5280 -0.000000 0.000000 
1 1 1   14    0   20 o   2.6585   1.2444  -6.9844   17.429 -13.4019   24.444  -0.3480   24.857   2.4394   1.6572   2.8776   1.8570 -0.000000 0.000000 
1 1 1   14    0   21 o   67.340   1.1925  4568.91  160.318  4412.06  226.439  4726.55  227.010   66.171   1.7136   68.509   1.6590 -0.000000 0.000000 
1 1 1   14    0   22 o   9.6121   1.2247  101.634   21.055   89.085   29.501  114.665   30.061   8.8715   1.8922   10.353   1.5554 -0.000000 0.000000 
1 1 1   14    0   23 o   47.629   0.9536  2284.08   90.677  2273.43  127.967  2294.81  128.507   47.517   1.3490   47.740   1.3483 -0.000000 0.000000 
1 1 1   14    0   24 o   2.7761   1.2426  -6.2017   16.496   15.892   23.033 -29.4692   23.637   3.5315   2.0331   2.0207   1.4292 -0.000000 0.000000 
1 1 1   14    0   25 o   42.568   0.9004  1826.42   76.503  1832.69  108.058  1820.13  108.325   42.643   1.2696   42.494   1.2772 -0.000000 0.000000 
1 1 1   14    0   26 o   6.4246   1.6261   55.516   19.260   50.058   28.052   60.384   26.491   5.9617   2.4086   6.8876   2.1854 -0.000000 0.000000 
1 1 1   14    0   27 o   8.9601   1.7721   89.814   28.228   0.0000   0.0000   89.814   28.228   8.9601   1.7721   8.9601   1.7721 -0.000000 0.000000 
1 1 1   14    0   28 f   30.471   1.1259  937.206   68.403   0.0000   0.0000  937.206   68.403   30.471   1.1259   30.471   1.1259 -0.000000 0.000000 
1 1 1   14    0   29 o   3.1984   1.3704   8.5429   16.538   16.656   23.692   0.8320   23.097   3.5904   2.0641   2.8064   1.8030 -0.000000 0.000000 
1 1 1   14    0   30 o   9.4733   1.2142   99.270   20.727  101.427   28.860   96.973   29.788   9.6267   1.6425   9.3200   1.7886 -0.000000 0.000000 
1 1 1   14    0   31 o   3.3900   1.3890   6.4779   17.263 -13.4195   23.629   29.252   25.280   2.3714   1.6162   4.4086   2.2595 -0.000000 0.000000 
1 1 1   14    0   32 o   14.798   0.8928  227.645   25.591  265.329   36.011  189.199   36.373   16.116   1.1300   13.480   1.3825 -0.000000 0.000000 
1 1 1   14    0   33 o   34.821   0.8387  1227.13   58.219  1181.24   82.553  1272.54   82.116   34.162   1.2117   35.480   1.1600 -0.000000 0.000000 
1 1 1   14    0   34 o   1.3665   1.0098 -69.7628   21.305 -69.7628   21.305   0.0000   0.0000   1.3665   1.0098   1.3665   1.0098 -0.000000 0.000000 
1 1 1   14    0   35 o   47.013   1.3559  2242.59  127.245  2242.59  127.245   0.0000   0.0000   47.013   1.3559   47.013   1.3559 -0.000000 0.000000 
1 1 1   14    0   36 o   23.389   1.1318  556.113   52.662  556.113   52.662   0.0000   0.0000   23.389   1.1318   23.389   1.1318 -0.000000 0.000000 
1 1 1   14    0   37 o   15.333   1.2064  242.158   36.468   0.0000   0.0000  242.158   36.468   15.333   1.2064   15.333   1.2064 -0.000000 0.000000 
1 1 1   14    0   38 f   2.8746   1.8713  -0.9782   25.994   0.0000   0.0000  -0.9782   25.994   2.8746   1.8713   2.8746   1.8713 -0.000000 0.000000 
1 1 1   14    0   39 o   4.5545   1.5517   29.305   18.336   48.172   26.470   11.901   25.424   5.7569   2.3421   3.3520   2.0360 -0.000000 0.000000 
1 1 1   14    0   40 o   6.8664   1.5521   62.308   19.371   78.274   28.028   47.708   26.802   8.0513   2.0119   5.6815   2.3641 -0.000000 0.000000 
1 1 1   14    0   41 o   3.5704   1.4932   14.842   18.758   25.316   27.390   5.5902   25.743   4.0734   2.2674   3.0673   1.9436 -0.000000 0.000000 
1 1 1   14    0   42 o   17.731   0.8273  325.932   28.909  362.925   41.266  290.280   40.511   18.763   1.1085   16.699   1.2283 -0.000000 0.000000 
1 1 1   14    0   43 o   3.0283   1.3028   5.3500   16.304 -13.1465   23.961   21.296   22.248   2.3461   1.6065   3.7105   2.0514 -0.000000 0.000000 
1 1 1   14    0   44 o   3.7902   1.4261   17.827   17.264  -4.0763   24.513   39.386   24.319   2.6149   1.7405   4.9656   2.2596 -0.000000 0.000000 
1 1 1   14    0   45 o   3.1833   1.3445   9.4728   16.449   25.507   23.332  -6.3734   23.195   3.9142   2.1226   2.4524   1.6508 -0.000000 0.000000 
1 1 1   14    0   46 o   11.387   0.9219  135.794   20.678  135.794   20.678   0.0000   0.0000   11.387   0.9219   11.387   0.9219 -0.000000 0.000000 
1 1 1   14    0   47 o   3.6247   1.8914   22.245   17.934   22.245   17.934   0.0000   0.0000   3.6247   1.8914   3.6247   1.8914 -0.000000 0.000000 
1 1 1   14    1    0 o   36.517   0.5611  1335.05   40.977  1323.44   57.959  1346.65   57.941   36.358   0.7971   36.676   0.7899 -0.3177986 1.122182 
1 1 1   14    1    1 o   36.211   0.5633  1312.76   40.795  1321.11   57.703  1304.42   57.683   36.326   0.7942   36.096   0.7990 0.2304840 1.126606 
1 1 1   14    1    2 o   35.160   0.5602  1238.04   39.373  1283.96   55.695  1192.16   55.669   35.813   0.7776   34.508   0.8066 1.305450 1.120383 
1 1 1   14    1    3 o   60.588   0.7662  3678.39   92.851  3677.88  131.208  3678.91  131.413   60.584   1.0829   60.592   1.0844 -0.8285522E-02 1.532498 
1 1 1   14    1    4 o   29.731   0.7446  885.694   44.266  860.863   62.518  910.657   62.685   29.312   1.0664   30.149   1.0396 -0.8372650 1.489281 
1 1 1   14    1    5 o   49.619   0.9484  2470.57   94.049  2366.81  133.113  2574.01  132.899   48.575   1.3702   50.663   1.3116 -2.088146 1.896739 
1 1 1   14    1    6 o   74.362   1.2682  5557.57  188.580  5680.96  266.885  5434.54  266.500   75.190   1.7747   73.534   1.8121 1.656357 2.536414 
1 1 1   14    1    7 o   43.416   0.8823  1889.41   76.602  1857.72  108.388  1921.04  108.274   43.051   1.2588   43.780   1.2366 -0.7294083 1.764577 
1 1 1   14    1    8 o   4.7302   1.0615   21.930   11.462   26.969   15.721   16.211   16.747   5.1246   1.4620   4.3357   1.5392 0.7889304 2.122900 
1 1 1   14    1    9 o  105.998   1.7193 11333.00  364.482 11306.26  515.454 11359.74  515.456  105.872   2.4343  106.124   2.4286 -0.2522659 3.438581 
1 1 1   14    1   10 o   31.050   0.7728  967.313   47.863  1049.96   67.758  884.998   67.620   32.378   1.0463   29.722   1.1375 2.656355 1.545595 
1 1 1   14    1   11 o   33.915   0.8023  1152.32   54.418  1147.21   76.896  1157.45   77.023   33.839   1.1362   33.990   1.1330 -0.1509247 1.604572 
1 1 1   14    1   12 o   21.389   0.7313  458.273   31.284  460.242   44.166  456.291   44.318   21.435   1.0302   21.343   1.0382 0.9249878E-01 1.462636 
1 1 1   14    1   13 o   52.815   1.0040  2799.12  106.049  2820.62  149.897  2777.57  150.055   53.019   1.4136   52.611   1.4261 0.4077911 2.007997 
1 1 1   14    1   14 o   56.648   1.0568  3222.35  119.687  3120.79  169.294  3323.82  169.231   55.752   1.5183   57.544   1.4704 -1.792088 2.113612 
1 1 1   14    1   15 o   61.576   0.9511  3762.82  110.817  3680.41  135.515  3929.18  192.534   60.600   1.1181   62.553   1.5390 -1.953197 1.902264 
1 1 1   14    1   16 o   21.383   0.5439  457.782   23.251  476.119   33.058  439.830   32.708   21.807   0.7579   20.959   0.7803 0.8482666 1.087808 
1 1 1   14    1   17 o   18.319   0.5521  335.970   20.220  322.594   28.378  349.763   28.818   17.949   0.7905   18.690   0.7709 -0.7411804 1.104218 
1 1 1   14    1   18 o   12.986   0.6545  168.935   16.996  172.627   24.287  165.392   23.793   13.125   0.9252   12.847   0.9260 0.2780190 1.308986 
1 1 1   14    1   19 o   60.232   0.7755  3639.11   93.415  3633.77  132.149  3644.46  132.069   60.187   1.0978   60.276   1.0955 -0.8884048E-01 1.550926 
1 1 1   14    1   20 o   40.551   0.6209  1648.32   50.352  1666.23   71.153  1630.35   71.265   40.772   0.8726   40.330   0.8835 0.4425201 1.241765 
1 1 1   14    1   21 o   42.865   0.6368  1843.15   54.588  1826.82   77.161  1859.51   77.238   42.674   0.9041   43.055   0.8970 -0.3812180 1.273534 
1 1 1   14    1   22 o   24.343   0.5495  594.096   26.753  595.311   37.819  592.880   37.850   24.368   0.7760   24.318   0.7782 0.4997444E-01 1.099010 
1 1 1   14    1   23 o   4.8558   1.1317   22.835   12.765   24.502   17.679   21.020   18.451   4.9659   1.5809   4.7458   1.6199 0.2201214 2.263463 
1 1 1   14    1   24 o   9.6972   0.7439   94.653   14.422   91.823   20.374   97.495   20.418   9.5510   1.0666   9.8433   1.0372 -0.2923374 1.487721 
1 1 1   14    1   25 f   31.115   0.5677  972.280   35.327  961.981   50.090  982.475   49.832   30.950   0.8092   31.280   0.7966 -0.3299999 1.135480 
1 1 1   14    1   26 o   24.103   0.5486  583.299   26.436  561.051   37.235  605.912   37.539   23.638   0.7876   24.568   0.7640 -0.9298248 1.097254 
1 1 1   14    1   27 o   41.781   0.6297  1755.84   52.616  1772.34   74.434  1739.37   74.387   41.979   0.8866   41.584   0.8944 0.3944206 1.259355 
1 1 1   14    1   28 o   15.768   0.5822  250.005   18.356  243.320   25.770  256.890   26.154   15.554   0.8284   15.983   0.8182 -0.4289503 1.164350 
1 1 1   14    1   29 o   5.6411   1.0520   33.395   12.403   44.534   17.544   22.266   17.537   6.5040   1.3909   4.7782   1.5787 1.725743 2.104004 
1 1 1   14    1   30 o   17.898   0.5665  322.530   20.259  306.879   28.612  338.267   28.690   17.459   0.8194   18.336   0.7824 -0.8765373 1.132902 
1 1 1   14    1   31 o   22.078   0.5480  490.467   24.188  471.505   34.013  509.867   34.403   21.644   0.7857   22.511   0.7641 -0.8672218 1.096024 
1 1 1   14    1   32 o   16.935   0.5753  288.765   19.482  281.200   27.261  296.660   27.852   16.708   0.8158   17.162   0.8115 -0.4538059 1.150668 
1 1 1   14    1   33 o   17.804   0.7076  324.230   23.545  331.120   28.773  310.265   40.962   18.131   0.7935   17.477   1.1719 0.6542072 1.415222 
1 1 1   14    1   34 o   17.105   0.8407  297.901   28.732  290.203   41.203  305.186   40.086   16.882   1.2203   17.328   1.1567 -0.4461098 1.681389 
1 1 1   14    1   35 o   12.422   0.9558  158.573   23.599  178.982   33.453  138.356   33.296   13.239   1.2635   11.605   1.4346 1.633849 1.911622 
1 1 1   14    1   36 o   15.507   1.2618  246.272   39.136   0.0000   0.0000  246.272   39.136  ?   ?    15.507   1.2618      ?      ? 
1 1 1   14    1   37 o   10.511   1.0652  114.583   22.393  113.301   31.609  115.874   31.727   10.451   1.5123   10.572   1.5006 -0.1209040 2.130439 
1 1 1   14    1   38 o   10.866   1.1232  131.093   22.276  175.128   30.805   82.827   32.251   13.068   1.1787   8.6647   1.9123 4.402925 2.246352 
1 1 1   14    1   39 o   5.8198   1.2170   38.812   15.402   46.304   18.495   21.860   27.820   6.5333   1.4530   5.1063   1.9526 1.426914 2.433922 
1 1 1   14    1   40 o   4.3746   1.1427   17.007   13.253   19.002   18.434   14.874   19.068   4.4884   1.6126   4.2607   1.6196 0.2276974 2.285487 
1 1 1   14    1   41 o   10.299   0.7506  109.750   15.451  107.191   22.033  112.226   21.673   10.174   1.0829   10.424   1.0396 -0.2502327 1.501112 
1 1 1   14    1   42 o   7.3292   0.9448   58.033   13.399   71.895   19.293   45.117   18.623   8.2912   1.1635   6.3672   1.4890 1.924008 1.889655 
1 1 1   14    1   43 o   9.0848   0.7892   86.557   14.329   82.115   20.068   91.178   20.468   8.8398   1.1351   9.3298   1.0969 -0.4899874 1.578485 
1 1 1   14    1   44 f   5.8698   1.0290   39.729   12.646   56.253   17.828   22.993   17.942   7.1267   1.2986   4.6130   1.5964 2.513705 2.057935 
1 1 1   14    1   45 o   5.9665   1.1888   38.991   14.313   29.243   17.496   58.709   24.884   5.0110   1.5699   6.9221   1.7857 -1.911082 2.377669 
1 1 1   14    1   46 o   7.5173   1.0981   62.855   15.559   48.721   19.340   88.782   26.194   6.3836   1.5339   8.6510   1.5718 -2.267438 2.196246 
1 1 1   14    1   47 o   3.5081   1.0392   6.0770   12.657  -2.8339   17.942   14.905   17.857   3.0842   1.3875   3.9320   1.5474 -0.8478510 2.078393 
1 1 1   14    2    0 o   34.220   0.5460  1172.26   37.369  1178.38   52.889  1166.15   52.808   34.309   0.7708   34.130   0.7736 0.1786270 1.092046 
1 1 1   14    2    1 o   35.868   0.5614  1288.09   40.268  1303.83   56.856  1272.24   57.040   36.089   0.7877   35.648   0.8000 0.4404564 1.122758 
1 1 1   14    2    2 o   48.671   0.6612  2372.54   64.368  2369.99   90.959  2375.09   91.101   48.645   0.9349   48.697   0.9354 -0.5222321E-01 1.322495 
1 1 1   14    2    3 o   68.844   0.8422  4751.20  115.966  4767.73  163.824  4734.61  164.179   68.965   1.1877   68.724   1.1945 0.2408676 1.684492 
1 1 1   14    2    4 o   63.230   0.9790  4045.79  116.421  3907.18  200.788  4115.99  142.893   62.372   1.6096   64.089   1.1148 -1.717285 1.957960 
1 1 1   14    2    5 o   24.488   0.7216  601.989   35.169  674.943   50.022  530.674   49.457   25.960   0.9634   23.015   1.0744 2.945274 1.443135 
1 1 1   14    2    6 o   59.722   1.0744  3579.41  128.316  3535.78  181.751  3622.76  181.182   59.357   1.5310   60.086   1.5077 -0.7288933 2.148742 
1 1 1   14    2    7 o   51.018   0.9709  2610.51   99.032  2688.77  140.185  2532.55  139.921   51.784   1.3536   50.253   1.3922 1.530769 1.941709 
1 1 1   14    2    8 o   39.466   0.8432  1561.17   66.538  1522.95   94.260  1599.12   93.938   38.983   1.2090   39.948   1.1757 -0.9652481 1.686425 
1 1 1   14    2    9 o   26.104   0.7346  683.087   38.300  723.644   54.164  642.528   54.165   26.881   1.0075   25.327   1.0693 1.553726 1.469158 
1 1 1   14    2   10 o   75.677   1.2927  5756.52  195.517  5501.80  276.446  6011.46  276.560   73.994   1.8680   77.361   1.7875 -3.367203 2.585464 
1 1 1   14    2   11 o   33.316   0.7991  1112.17   53.232  1146.95   75.429  1077.66   75.135   33.836   1.1146   32.797   1.1455 1.039639 1.598283 
1 1 1   14    2   12 o   44.251   0.9065  1963.74   80.209  2009.76  113.259  1917.44  113.608   44.773   1.2648   43.729   1.2990 1.043423 1.813058 
1 1 1   14    2   13 f   22.071   0.7393  488.579   32.556  446.985   45.847  530.883   46.236   21.120   1.0854   23.021   1.0042 -1.900318 1.478693 
1 1 1   14    2   14 o   34.553   0.8273  1196.69   57.168  1188.40   80.650  1205.07   81.046   34.432   1.1711   34.673   1.1687 -0.2407608 1.654528 
1 1 1   14    2   15 f   17.813   0.6860  312.034   22.878  301.868   27.622  334.243   40.827   17.365   0.7954   18.262   1.1178 -0.8973808 1.371903 
1 1 1   14    2   16 o   9.7826   0.6972   95.901   13.634   99.501   19.351   92.353   19.213   9.9652   0.9709   9.6000   1.0007 0.3652096 1.394325 
1 1 1   14    2   17 o   10.598   0.6946  112.107   14.689  119.229   21.694  106.078   19.960   10.907   0.9945   10.289   0.9700 0.6185389 1.389204 
1 1 1   14    2   18 o   9.8090   0.7818   96.640   15.301  104.429   21.668   88.892   21.609   10.205   1.0616   9.4131   1.1478 0.7918835 1.563522 
1 1 1   14    2   19 o   23.745   0.5549  565.435   26.312  531.194   37.324  599.263   37.098   23.028   0.8104   24.462   0.7583 -1.433563 1.109854 
1 1 1   14    2   20 o   16.355   0.5907  268.179   19.313  261.513   27.477  274.688   27.151   16.153   0.8505   16.556   0.8200 -0.4032173 1.181415 
1 1 1   14    2   21 o   15.309   0.6023  234.988   18.441  238.161   26.233  231.888   25.929   15.411   0.8511   15.206   0.8526 0.2044039 1.204688 
1 1 1   14    2   22 o   12.463   0.6497  156.016   16.175  165.327   22.902  146.748   22.847   12.836   0.8921   12.091   0.9448 0.7452364 1.299429 
1 1 1   14    2   23 o   21.313   0.5530  455.626   23.570  451.519   33.140  459.830   33.530   21.216   0.7810   21.410   0.7830 -0.1941986 1.105939 
1 1 1   14    2   24 o   10.816   0.6941  117.899   14.971  128.049   21.139  107.685   21.205   11.287   0.9364   10.345   1.0248 0.9415588 1.388249 
1 1 1   14    2   25 o   35.870   0.5905  1292.60   42.365  1282.72   59.923  1302.47   59.903   35.733   0.8385   36.008   0.8318 -0.2752838 1.181085 
1 1 1   14    2   26 o   8.9903   0.7944   82.427   14.093   68.290   20.197   95.844   19.675   8.2231   1.2280   9.7575   1.0082 -1.534331 1.588875 
1 1 1   14    2   27 o   10.720   0.7030  116.185   14.931  136.270   21.339   96.918   20.899   11.637   0.9168   9.8033   1.0659 1.833812 1.405970 
1 1 1   14    2   28 o   12.272   0.6369  151.710   15.622  157.244   22.046  146.130   22.140   12.499   0.8819   12.046   0.9190 0.4531736 1.273718 
1 1 1   14    2   29 o   19.239   0.5612  371.961   21.592  370.519   30.394  373.430   30.678   19.201   0.7915   19.276   0.7958 -0.7474518E-01 1.122339 
1 1 1   14    2   30 o   4.6689   1.0830   18.974   12.491   6.3868   17.030   33.629   18.377   3.6930   1.4917   5.6449   1.5704 -1.951921 2.165942 
1 1 1   14    2   31 o   12.827   0.6534  166.350   16.622  139.633   23.174  194.661   23.855   11.756   0.9856   13.898   0.8582 -2.141666 1.306848 
1 1 1   14    2   32 o   21.971   0.5535  486.024   24.322  490.340   34.381  481.700   34.412   22.070   0.7789   21.873   0.7866 0.1967583 1.107025 
1 1 1   14    2   33 o   13.587   0.7816  190.176   19.933  196.287   24.535  178.309   34.189   13.948   0.8795   13.227   1.2924 0.7216253 1.563296 
1 1 1   14    2   34 o   11.401   0.9827  133.117   22.398  138.252   31.747  128.028   31.605   11.625   1.3655   11.178   1.4137 0.4471216 1.965478 
1 1 1   14    2   35 o   21.531   0.7980  471.557   34.352  457.756   48.559  485.384   48.604   21.211   1.1447   21.852   1.1121 -0.6412182 1.595957 
1 1 1   14    2   36 o   15.256   0.8660  235.416   26.424   0.0000   0.0000  235.416   26.424  ?   ?    15.256   0.8660      ?      ? 
1 1 1   14    2   37 o   6.4288   1.4063   44.335   19.994   48.840   28.085   39.705   28.472   6.7000   1.9669   6.1575   2.0105 0.5424848 2.812603 
1 1 1   14    2   38 o   14.294   0.8975  210.543   25.643  217.082   36.097  203.881   36.434   14.527   1.2424   14.061   1.2955 0.4657326 1.794994 
1 1 1   14    2   39 o   5.7992   1.2288   38.252   15.778   46.420   19.225   21.403   27.612   6.5266   1.5038   5.0717   1.9439 1.454852 2.457655 
1 1 1   14    2   40 o   10.423   0.7447  112.037   15.456  123.384   21.829  100.627   21.888   10.969   0.9950   9.8764   1.1081 1.092505 1.489305 
1 1 1   14    2   41 o   10.213   0.7341  108.282   14.908  118.763   20.806   97.224   21.371   10.744   0.9682   9.6810   1.1038 1.063482 1.468251 
1 1 1   14    2   42 o   8.7615   0.8683   83.864   14.254  104.179   19.686   61.474   20.667   10.044   0.9800   7.4794   1.4338 2.564256 1.736691 
1 1 1   14    2   43 o   14.473   0.6012  216.057   17.345  197.585   24.655  234.159   24.407   13.839   0.8907   15.107   0.8078 -1.267667 1.202471 
1 1 1   14    2   44 o   5.2270   1.0368   30.530   12.352   47.363   17.436   13.575   17.500   6.4793   1.3874   3.9748   1.5411 2.504511 2.073584 
1 1 1   14    2   45 o   4.8846   1.1768   21.671   13.666   10.292   16.593   45.667   24.096   3.6895   1.4787   6.0796   1.8311 -2.390133 2.353551 
1 1 1   14    2   46 o   7.5877   1.0826   66.957   15.393   65.317   19.016   70.074   26.215   7.6893   1.2365   7.4860   1.7775 0.2032938 2.165277 
1 1 1   14    2   47 o   4.4499   1.0492   21.733   12.402   4.3203   18.135   37.030   16.997   3.3963   1.4653   5.5036   1.5022 -2.107313 2.098495 
1 1 1   14    3    0 o   32.595   0.5356  1063.52   34.916  1054.30   49.286  1072.81   49.473   32.453   0.7593   32.737   0.7556 -0.2837868 1.071228 
1 1 1   14    3    1 o   49.865   0.6682  2490.60   66.631  2531.85   94.250  2449.38   94.212   50.279   0.9373   49.452   0.9526 0.8268318 1.336359 
1 1 1   14    3    2 o   16.498   0.4945  272.583   16.305  264.203   23.205  280.755   22.916   16.247   0.7141   16.749   0.6841 -0.5017986 0.9889190 
1 1 1   14    3    3 o   53.640   0.7057  2882.10   75.710  2862.38  106.834  2901.99  107.308   53.456   0.9993   53.825   0.9968 -0.3688087 1.411449 
1 1 1   14    3    4 o   12.582   0.6438  157.765   15.181  160.715   26.730  156.361   18.443   12.666   1.0552   12.499   0.7378 0.1669168 1.287575 
1 1 1   14    3    5 o   14.291   0.7507  205.961   21.164  248.008   30.194  165.349   29.674   15.737   0.9593   12.846   1.1550 2.891525 1.501463 
1 1 1   14    3    6 o   39.247   0.8354  1543.83   65.558  1507.70   92.885  1579.69   92.542   38.788   1.1973   39.705   1.1654 -0.9174614 1.670829 
1 1 1   14    3    7 o   37.322   0.8209  1395.72   61.273  1388.98   86.667  1402.46   86.640   37.232   1.1639   37.413   1.1579 -0.1806526 1.641745 
1 1 1   14    3    8 o   53.533   1.0013  2874.27  107.197  2918.85  151.874  2830.02  151.327   53.948   1.4076   53.118   1.4244 0.8290977 2.002588 
1 1 1   14    3    9 o   37.486   0.8255  1408.38   61.857  1465.55   87.613  1351.56   87.346   38.246   1.1454   36.726   1.1892 1.520271 1.651052 
1 1 1   14    3   10 o   64.472   1.6154  4171.81  208.298   0.0000   0.0000  4171.81  208.298  ?   ?    64.472   1.6154      ?      ? 
1 1 1   14    3   11 o   34.628   0.8129  1202.55   56.186  1109.25   79.147  1297.33   79.774   33.270   1.1895   35.985   1.1084 -2.715298 1.625857 
1 1 1   14    3   12 o   58.372   1.0715  3420.62  125.068  3484.12  176.746  3356.93  177.001   58.917   1.5000   57.827   1.5304 1.089874 2.142916 
1 1 1   14    3   13 o   79.820   1.3563  6414.90  216.344  6111.20  305.488  6720.46  306.427   77.913   1.9604   81.728   1.8747 -3.814842 2.712516 
1 1 1   14    3   14 o   86.146   1.4444  7475.13  248.813  7308.49  351.615  7642.25  352.136   85.178   2.0640   87.114   2.0211 -1.936264 2.888775 
1 1 1   14    3   15 o   41.212   0.7607  1692.97   59.027  1675.34   72.015  1729.05  103.037   40.902   0.8803   41.523   1.2407 -0.6211319 1.521321 
1 1 1   14    3   16 o   33.213   0.5716  1104.74   37.967  1124.33   53.671  1085.13   53.717   33.508   0.8009   32.918   0.8159 0.5902023 1.143295 
1 1 1   14    3   17 o   18.175   0.5589  330.744   20.304  332.081   29.227  329.497   28.228   18.210   0.8025   18.140   0.7781 0.7019615E-01 1.117773 
1 1 1   14    3   18 o   38.938   0.6105  1519.66   47.517  1580.51   67.183  1458.75   67.215   39.720   0.8457   38.157   0.8808 1.563450 1.221061 
1 1 1   14    3   19 o   38.263   0.6073  1466.83   46.473  1472.37   65.867  1461.33   65.580   38.335   0.8591   38.191   0.8586 0.1439400 1.214599 
1 1 1   14    3   20 o   17.470   0.5747  305.940   20.075  312.885   28.321  298.926   28.461   17.670   0.8014   17.270   0.8240 0.3997059 1.149436 
1 1 1   14    3   21 o   25.385   0.5528  645.973   28.063  655.870   39.760  636.148   39.613   25.580   0.7772   25.191   0.7862 0.3882198 1.105530 
1 1 1   14    3   22 o   16.181   0.5938  263.040   19.172  283.545   27.117  242.545   27.110   16.815   0.8063   15.548   0.8718 1.266893 1.187557 
1 1 1   14    3   23 o   25.923   0.5505  674.116   28.542  670.596   40.338  677.646   40.389   25.855   0.7801   25.991   0.7770 -0.1358757 1.101028 
1 1 1   14    3   24 o   16.005   0.5844  257.328   18.697  262.953   26.215  251.506   26.673   16.184   0.8099   15.826   0.8427 0.3587275 1.168819 
1 1 1   14    3   25 o   28.058   0.5541  790.469   31.096  791.769   44.005  789.172   43.947   28.081   0.7835   28.035   0.7838 0.4612923E-01 1.108268 
1 1 1   14    3   26 o   4.0507   1.0920   11.674   12.281   11.343   17.297   12.010   17.440   4.0246   1.5395   4.0768   1.5491 -0.5224609E-01 2.183983 
1 1 1   14    3   27 o   19.938   0.5541  399.391   22.089  413.103   31.346  385.866   31.132   20.279   0.7729   19.596   0.7943 0.6824226 1.108297 
1 1 1   14    3   28 o   24.377   0.5487  597.453   26.740  577.779   37.859  617.036   37.772   23.975   0.7896   24.780   0.7622 -0.8054714 1.097395 
1 1 1   14    3   29 o   16.055   0.5780  259.181   18.527  279.201   26.438  239.860   25.972   16.667   0.7931   15.443   0.8409 1.223639 1.155934 
1 1 1   14    3   30 o   10.252   0.7194  106.214   14.750  104.938   20.848  107.492   20.871   10.190   1.0229   10.315   1.0117 -0.1244411 1.438711 
1 1 1   14    3   31 o   13.320   0.6285  179.093   16.715  167.332   23.630  190.872   23.647   12.878   0.9174   13.762   0.8592 -0.8835993 1.256929 
1 1 1   14    3   32 o   11.893   0.8360  142.816   18.596  141.326   22.562  145.972   32.840   11.829   0.9537   11.957   1.3732 -0.1289396 1.671901 
1 1 1   14    3   33 o   23.491   0.7105  574.422   30.905  604.747   37.812  513.396   53.639   24.507   0.7714   22.474   1.1934 2.033487 1.420999 
1 1 1   14    3   34 f   19.028   0.8189  368.187   31.085  335.000   43.483  402.873   44.454   18.140   1.1986   19.916   1.1160 -1.776455 1.637712 
1 1 1   14    3   35 o   6.0094   1.2913   34.316   18.949   61.906   27.060   7.7694   26.544   7.5594   1.8132   4.4595   1.8391 3.099908 2.582618 
1 1 1   14    3   36 o   4.1058   1.5859   12.007   18.480   0.0000   0.0000   12.007   18.480  ?   ?    4.1058   1.5859      ?      ? 
1 1 1   14    3   37 o   11.754   0.9679  142.368   22.745  147.108   32.669  137.909   31.686   11.944   1.3676   11.564   1.3700 0.3800783 1.935814 
1 1 1   14    3   38 o   4.8801   1.1956   12.336   17.427 -19.9137   24.422   45.797   24.876   3.2907   1.5309   6.4695   1.8368 -3.178841 2.391165 
1 1 1   14    3   39 o   15.388   0.7376  245.317   21.499  251.197   26.660  234.383   36.354   15.719   0.8480   15.057   1.2072 0.6613359 1.475291 
1 1 1   14    3   40 o   10.082   0.7526  104.660   15.172  107.613   21.484  101.722   21.428   10.228   1.0502   9.9364   1.0783 0.2914133 1.505221 
1 1 1   14    3   41 o   13.395   0.6303  184.098   16.857  194.147   23.704  173.816   23.978   13.776   0.8603   13.014   0.9213 0.7626944 1.260500 
1 1 1   14    3   42 o   9.5917   0.7723   96.585   14.466   72.451   20.177  122.112   20.751   8.3026   1.2151   10.881   0.9536 -2.578136 1.544585 
1 1 1   14    3   43 o   4.0885   1.0458   12.918   12.126  -1.6151   17.086   27.668   17.213   3.1858   1.3976   4.9913   1.5561 -1.805527 2.091584 
1 1 1   14    3   44 o   11.561   0.6748  140.057   15.477  118.715   21.600  162.575   22.187   10.619   1.0170   12.502   0.8873 -1.882786 1.349690 
1 1 1   14    3   45 o   6.3895   1.1356   42.527   12.744   36.531   14.500   62.886   26.719   5.6698   1.3057   7.1092   1.8584 -1.439424 2.271183 
1 1 1   14    3   46 o   7.9668   1.0880   81.954   13.985   88.403   15.997   61.040   28.808   9.1615   0.8731   6.7722   1.9932 2.389330 2.176036 
1 1 1   14    3   47 o   5.0786   1.1115   32.251   12.771   24.403   19.056   38.650   17.208   4.5400   1.6385   5.6173   1.5024 -1.077266 2.223062 
1 1 1   14    4    0 o   40.718   0.5936  1660.04   48.335  1674.53   68.284  1645.50   68.427   40.896   0.8348   40.540   0.8440 0.3565636 1.187106 
1 1 1   14    4    1 o   81.492   0.9601  6662.47  156.473  6761.08  221.221  6563.73  221.353   82.098   1.3473   80.887   1.3683 1.211014 1.920272 
1 1 1   14    4    2 o   23.745   0.4987  564.285   23.682  568.839   33.491  559.732   33.491   23.840   0.7024   23.649   0.7081 0.1917629 0.9973747 
1 1 1   14    4    3 o   62.059   0.9608  3885.75  112.338  3794.68  193.669  3931.93  137.909   61.476   1.5752   62.643   1.1008 -1.166855 1.921662 
1 1 1   14    4    4 o   69.715   1.0393  4868.81  136.930  4900.50  236.409  4852.81  167.975   69.847   1.6923   69.583   1.2070 0.2642288 2.078672 
1 1 1   14    4    5 o   64.725   1.1369  4205.61  147.170  4185.20  208.555  4225.85  207.706   64.567   1.6150   64.882   1.6006 -0.3150635 2.273845 
1 1 1   14    4    6 o   51.587   0.9739  2668.53  100.471  2711.80  142.558  2625.83  141.622   52.003   1.3707   51.171   1.3838 0.8323174 1.947719 
1 1 1   14    4    7 o   43.144   0.8796  1865.72   75.897  1850.93  107.610  1880.35  107.060   42.973   1.2521   43.314   1.2359 -0.3414764 1.759266 
1 1 1   14    4    8 f   29.734   0.7607  885.869   45.185  833.350   63.586  939.445   64.223   28.842   1.1023   30.626   1.0485 -1.783577 1.521330 
1 1 1   14    4    9 o   34.838   0.7993  1216.19   55.674  1181.55   78.857  1250.61   78.612   34.342   1.1481   35.333   1.1124 -0.9914055 1.598654 
1 1 1   14    4   10 o   32.028   0.7817  1026.69   50.075   0.0000   0.0000  1026.69   50.075  ?   ?    32.028   0.7817      ?      ? 
1 1 1   14    4   11 o   51.155   0.9837  2624.89  100.634  2649.07  142.106  2600.57  142.530   51.392   1.3826   50.918   1.3996 0.4745407 1.967334 
1 1 1   14    4   12 o   65.533   1.1625  4314.62  152.338  4215.58  215.192  4414.10  215.685   64.776   1.6611   66.290   1.6268 -1.513977 2.325014 
1 1 1   14    4   13 o   41.323   0.8824  1713.21   72.881  1762.57  102.442  1662.61  103.709   41.928   1.2216   40.717   1.2735 1.210876 1.764723 
1 1 1   14    4   14 o   19.553   0.7905  383.210   30.845  350.335   43.189  417.435   44.067   18.696   1.1551   20.411   1.0795 -1.715000 1.580976 
1 1 1   14    4   15 o   23.364   0.6691  536.441   29.141  519.073   35.047  575.347   52.455   22.770   0.7696   23.958   1.0947 -1.188307 1.338162 
1 1 1   14    4   16 o   16.566   0.5554  274.798   18.398  270.046   26.002  279.563   26.037   16.422   0.7917   16.709   0.7791 -0.2872276 1.110753 
1 1 1   14    4   17 o   61.723   0.7882  3820.82   97.287  3888.03  137.685  3753.80  137.485   62.266   1.1056   61.179   1.1236 1.087135 1.576356 
1 1 1   14    4   18 o   22.035   0.5553  486.313   24.467  500.441   34.736  472.402   34.468   22.353   0.7770   21.717   0.7936 0.6359501 1.110595 
1 1 1   14    4   19 o   40.595   0.6213  1652.24   50.397  1566.52   71.171  1738.46   71.373   39.536   0.9001   41.653   0.8567 -2.117561 1.242643 
1 1 1   14    4   20 o   11.476   0.6912  133.357   15.669  156.357   22.063  109.951   22.256   12.487   0.8834   10.465   1.0634 2.022294 1.382488 
1 1 1   14    4   21 o   18.454   0.5672  341.513   20.920  357.834   29.690  325.421   29.481   18.893   0.7857   18.015   0.8182 0.8778763 1.134404 
1 1 1   14    4   22 o   24.288   0.5531  591.714   26.860  607.484   37.930  575.851   38.040   24.614   0.7705   23.963   0.7937 0.6513939 1.106216 
1 1 1   14    4   23 o   27.978   0.5569  785.458   31.146  750.691   43.838  820.896   44.259   27.351   0.8014   28.605   0.7736 -1.253742 1.113878 
1 1 1   14    4   24 o   26.122   0.5513  684.890   28.799  699.148   40.809  670.746   40.646   26.393   0.7731   25.850   0.7862 0.5432529 1.102614 
1 1 1   14    4   25 o   26.402   0.5515  699.922   29.122  697.742   41.032  702.135   41.340   26.361   0.7783   26.443   0.7817 -0.8238602E-01 1.103044 
1 1 1   14    4   26 o   9.3870   0.7927   89.541   14.593   68.555   20.355  111.736   20.934   8.2380   1.2354   10.536   0.9934 -2.297919 1.585301 
1 1 1   14    4   27 o   10.731   0.7084  115.988   15.194  110.132   21.211  122.160   21.775   10.452   1.0147   11.010   0.9889 -0.5581751 1.416835 
1 1 1   14    4   28 o   23.905   0.5440  574.306   26.004  560.054   36.790  588.533   36.759   23.607   0.7792   24.203   0.7594 -0.5957603 1.088046 
1 1 1   14    4   29 o   19.897   0.5568  398.006   22.145  416.273   31.501  380.155   31.139   20.350   0.7740   19.444   0.8007 0.9063892 1.113645 
1 1 1   14    4   30 o   16.979   0.5688  290.336   19.305  282.808   27.484  297.668   27.123   16.760   0.8199   17.199   0.7885 -0.4390488 1.137543 
1 1 1   14    4   31 o   21.624   0.5536  470.904   23.928  482.633   33.620  458.864   34.063   21.899   0.7676   21.348   0.7978 0.5514698 1.107112 
1 1 1   14    4   32 o   4.9333   1.0736   23.006   12.576   8.7144   17.448   38.457   18.142   3.8563   1.5258   6.0102   1.5109 -2.153862 2.147288 
1 1 1   14    4   33 f   9.2237   0.9588   82.198   16.666   73.835   20.018  101.094   30.090   8.5247   1.1741   9.9228   1.5162 -1.398106 1.917637 
1 1 1   14    4   34 o   16.367   0.7367  272.760   22.490  274.821   27.338  268.443   39.557   16.505   0.8282   16.230   1.2187 0.2751923 1.473420 
1 1 1   14    4   35 o   22.576   0.8028  518.787   36.234  529.145   50.911  508.156   51.580   22.811   1.1159   22.341   1.1544 0.4700089 1.605582 
1 1 1   14    4   36 o   9.2735   1.1466   87.756   21.265   0.0000   0.0000   87.756   21.265  ?   ?    9.2735   1.1466      ?      ? 
1 1 1   14    4   37 o   10.402   1.5290  112.491   31.808   0.0000   0.0000  112.491   31.808  ?   ?    10.402   1.5290      ?      ? 
1 1 1   14    4   38 o   5.4397   1.3772   28.186   19.123   33.448   26.772   22.703   27.325   5.7227   1.9513   5.1566   1.9439 0.5661387 2.754335 
1 1 1   14    4   39 o   9.4096   1.0991  103.824   17.966  120.241   22.114   71.948   30.814   10.833   1.0207   7.9863   1.9468 2.846750 2.198170 
1 1 1   14    4   40 o   6.9575   0.9966   52.567   13.391   50.365   18.963   54.757   18.913   6.7983   1.4395   7.1166   1.3786 -0.3182917 1.993181 
1 1 1   14    4   41 o   11.905   0.6738  145.770   16.039  141.836   22.586  149.772   22.781   11.740   0.9619   12.070   0.9437 -0.3303661 1.347560 
1 1 1   14    4   42 o   13.799   0.6213  195.651   17.138  203.583   24.275  187.767   24.200   14.085   0.8617   13.513   0.8954 0.5719309 1.242695 
1 1 1   14    4   43 o   4.1377   1.0911   15.741   12.153   13.093   17.190   18.386   17.185   3.9658   1.5302   4.3096   1.5559 -0.3438230 2.182288 
1 1 1   14    4   44 o   4.6883   1.2148   18.781   14.103   10.662   16.839   37.858   25.811   3.7485   1.4939   5.6281   1.9160 -1.879603 2.429542 
1 1 1   14    4   45 o   5.1365   1.0897   33.147   12.311   38.787   14.257   16.619   24.406   5.8685   1.2528   4.4044   1.7834 1.464111 2.179445 
1 1 1   14    4   46 o   2.7099   0.9007 -10.8333   11.538  -7.2456   13.619 -19.9565   21.717   2.5378   1.1674   2.8820   1.3719 -0.3441601 1.801360 
1 1 1   14    4   47 o   4.2938   1.1934   19.079   14.808   15.229   19.263   24.640   23.152   3.9870   1.5949   4.6005   1.7757 -0.6134584 2.386747 
1 1 1   14    5    0 o   44.003   0.6192  1938.80   54.493  1917.41   77.082  1960.16   77.048   43.760   0.8807   44.246   0.8707 -0.4858322 1.238468 
1 1 1   14    5    1 o   46.001   0.6362  2119.11   58.525  2146.16   82.681  2091.95   82.854   46.296   0.8930   45.707   0.9064 0.5893631 1.272345 
1 1 1   14    5    2 o   28.346   0.5179  804.396   29.351  828.146   41.480  780.579   41.538   28.765   0.7210   27.926   0.7437 0.8390789 1.035818 
1 1 1   14    5    3 o   19.348   0.5978  370.854   21.966  387.133   37.884  362.610   26.960   19.662   0.9634   19.035   0.7082 0.6266384 1.195694 
1 1 1   14    5    4 o   35.630   0.6978  1277.54   46.875  1252.65   80.799  1290.17   57.550   35.358   1.1426   35.902   0.8015 -0.5433655 1.395657 
1 1 1   14    5    5 o   90.664   1.4934  8273.60  270.783  8316.19  383.340  8231.19  382.552   90.897   2.1086   90.430   2.1152 0.4675140 2.986699 
1 1 1   14    5    6 o   13.062   0.7459  170.823   19.443  169.995   26.595  171.773   28.495   13.028   1.0207   13.095   1.0880 -0.6657791E-01 1.491836 
1 1 1   14    5    7 o   39.844   0.8444  1591.60   67.217  1684.08   95.369  1500.30   94.753   40.997   1.1631   38.691   1.2245 2.305710 1.688845 
1 1 1   14    5    8 o   49.662   0.9555  2472.78   94.904  2464.73  134.440  2480.78  133.989   49.581   1.3558   49.743   1.3468 -0.1620369 1.911010 
1 1 1   14    5    9 o   42.447   0.8752  1805.62   74.300  1824.44  105.265  1786.94  104.888   42.668   1.2335   42.227   1.2420 0.4413834 1.750452 
1 1 1   14    5   10 o   62.611   1.1183  3927.54  140.036   0.0000   0.0000  3927.54  140.036  ?   ?    62.611   1.1183      ?      ? 
1 1 1   14    5   11 o   24.731   0.7451  612.610   36.852  602.347   51.679  623.227   52.564   24.520   1.0538   24.942   1.0537 -0.4213867 1.490260 
1 1 1   14    5   12 o   69.126   1.2122  4805.69  167.450  5024.91  236.631  4585.82  236.989   70.714   1.6731   67.538   1.7545 3.176514 2.424389 
1 1 1   14    5   13 o   59.658   1.0954  3579.56  130.255  3225.27  183.384  3940.29  185.044   56.663   1.6182   62.654   1.4767 -5.990452 2.190717 
1 1 1   14    5   14 o   16.187   0.7893  260.385   25.443  234.143   34.250  292.700   38.006   15.285   1.1204   17.090   1.1120 -1.805013 1.578535 
1 1 1   14    5   15 f   48.768   0.8302  2378.36   76.230  2365.13   93.109  2405.26  132.762   48.586   0.9582   48.950   1.3561 -0.3636131 1.660465 
1 1 1   14    5   16 o   21.176   0.5409  448.964   22.906  443.538   32.185  454.532   32.606   21.047   0.7646   21.306   0.7652 -0.2592297 1.081727 
1 1 1   14    5   17 o   22.956   0.5477  527.992   25.123  520.321   36.116  535.183   34.969   22.793   0.7923   23.118   0.7563 -0.3247910 1.095302 
1 1 1   14    5   18 o   49.559   0.6873  2463.66   68.037  2610.85   96.419  2317.69   96.019   51.038   0.9446   48.081   0.9985 2.957172 1.374507 
1 1 1   14    5   19 o   16.681   0.5912  279.712   19.661  258.370   28.137  300.076   27.484   16.056   0.8762   17.307   0.7940 -1.250885 1.182473 
1 1 1   14    5   20 o   4.4600   1.1370   16.801   12.972   16.644   18.214   16.962   18.479   4.4416   1.6021   4.4784   1.6139 -0.3677702E-01 2.274051 
1 1 1   14    5   21 o   55.697   0.7374  3116.71   82.109  3014.76  115.948  3219.27  116.292   54.780   1.0583   56.615   1.0270 -1.835171 1.474734 
1 1 1   14    5   22 o   14.365   0.6117  207.351   17.551  196.115   24.937  218.382   24.707   13.978   0.8920   14.753   0.8374 -0.7755136 1.223477 
1 1 1   14    5   23 f   15.778   0.5860  249.846   18.488  246.436   25.872  253.404   26.429   15.668   0.8256   15.888   0.8318 -0.2195168 1.171942 
1 1 1   14    5   24 o   16.276   0.5734  266.021   18.665  261.285   26.386  270.764   26.407   16.130   0.8179   16.422   0.8040 -0.2911568 1.146899 
1 1 1   14    5   25 o   28.567   0.5584  819.489   31.901  815.491   45.125  823.484   45.104   28.497   0.7918   28.637   0.7875 -0.1399403 1.116720 
1 1 1   14    5   26 o   47.746   0.6731  2293.84   64.270  2278.34   90.857  2309.37   90.925   47.583   0.9547   47.908   0.9490 -0.3247147 1.346103 
1 1 1   14    5   27 o   10.992   0.6823  121.869   14.983  117.156   21.369  126.426   21.015   10.780   0.9911   11.203   0.9379 -0.4230776 1.364511 
1 1 1   14    5   28 o   12.071   0.6519  146.718   15.733  143.069   22.283  150.345   22.217   11.921   0.9347   12.222   0.9089 -0.3016071 1.303701 
1 1 1   14    5   29 o   14.610   0.5937  214.856   17.345  214.780   24.763  214.930   24.304   14.607   0.8476   14.614   0.8316 -0.6892204E-02 1.187422 
1 1 1   14    5   30 o   11.809   0.6638  140.844   15.652  131.633   22.130  150.063   22.141   11.418   0.9691   12.199   0.9075 -0.7803373 1.327628 
1 1 1   14    5   31 o   26.319   0.5514  697.490   29.014  680.174   41.130  714.644   40.935   25.992   0.7912   26.647   0.7681 -0.6556606 1.102720 
1 1 1   14    5   32 o   8.1949   1.1153   73.976   16.462   80.286   19.982   60.643   29.045   8.8973   1.1229   7.4926   1.9273 1.404747 2.230555 
1 1 1   14    5   33 o   19.516   0.6855  384.012   25.301  381.767   31.054  388.445   43.639   19.466   0.7976   19.567   1.1151 -0.1003761 1.371027 
1 1 1   14    5   34 o   16.282   0.7514  275.300   22.612  286.589   27.535  251.917   39.629   16.855   0.8168   15.709   1.2613 1.146446 1.502715 
1 1 1   14    5   35 o   7.8002   1.9153   66.338   29.660   0.0000   0.0000   66.338   29.660  ?   ?    7.8002   1.9153      ?      ? 
1 1 1   14    5   36 o   10.901   1.0263  120.800   22.375   0.0000   0.0000  120.800   22.375  ?   ?    10.901   1.0263      ?      ? 
1 1 1   14    5   37 o   5.2766   1.6392   29.214   19.121   0.0000   0.0000   29.214   19.121  ?   ?    5.2766   1.6392      ?      ? 
1 1 1   14    5   38 f   3.4376   1.0323  -6.5955   14.524   13.494   17.602 -49.4632   25.712   4.1162   1.5581   2.7589   1.3544 1.357316 2.064511 
1 1 1   14    5   39 o   12.030   0.8499  157.030   18.827  172.103   23.297  128.655   31.965   12.993   0.8965   11.068   1.4441 1.925844 1.699741 
1 1 1   14    5   40 o   9.1225   1.0367   90.486   17.060   92.899   20.824   85.560   29.749   9.4837   1.0979   8.7613   1.7589 0.7224112 2.073403 
1 1 1   14    5   41 o   4.0118   1.0469   11.331   12.250  -3.6781   17.693   25.151   16.978   3.1804   1.4076   4.8432   1.5501 -1.662801 2.093788 
1 1 1   14    5   42 o   5.7845   1.0791   37.603   12.698   34.297   18.118   40.793   17.801   5.5293   1.5668   6.0397   1.4842 -0.5103812 2.158220 
1 1 1   14    5   43 o   6.2596   1.0417   44.274   12.851   39.720   18.084   48.919   18.265   5.9098   1.5210   6.6095   1.4237 -0.6997061 2.083418 
1 1 1   14    5   44 o   5.2624   0.9883   37.111   12.557   49.231   14.219  -5.8269   26.764   6.8164   1.0430   3.7084   1.6790 3.108069 1.976611 
1 1 1   14    5   45 o   5.6951   1.0894   29.048   11.941   17.224   13.749   65.331   24.086   4.0176   1.3971   7.3727   1.6719 -3.355064 2.178836 
1 1 1   14    5   46 o   2.5997   0.8650 -12.2016   11.311  -4.3589   13.302 -32.6814   21.495   2.6212   1.1855   2.5781   1.2599 0.4301810E-01 1.729988 
1 1 1   14    5   47 o   4.6720   1.2310   25.851   14.960   23.009   18.751   30.828   24.814   4.4180   1.6206   4.9259   1.8534 -0.5078897 2.461957 
1 1 1   14    6    0 o   34.050   0.5492  1160.69   37.392  1187.63   52.876  1133.75   52.886   34.446   0.7675   33.655   0.7857 0.7912025 1.098376 
1 1 1   14    6    1 o   44.861   0.6278  2015.07   56.323  2037.43   79.544  1992.58   79.762   45.111   0.8816   44.611   0.8940 0.5000076 1.255588 
1 1 1   14    6    2 o   23.215   0.6061  538.864   26.589  541.630   45.908  537.468   32.616   23.256   0.9870   23.175   0.7037 0.8117485E-01 1.212191 
1 1 1   14    6    3 o   50.909   0.8207  2567.64   79.306  2688.69  136.996  2506.62   97.260   51.786   1.3227   50.031   0.9720 1.754475 1.641450 
1 1 1   14    6    4 f   92.708   1.3138  8619.26  229.982  8695.58  397.911  8580.97  281.822   92.939   2.1407   92.477   1.5237 0.4623337 2.627636 
1 1 1   14    6    5 o   25.236   0.7216  637.861   36.415  638.506   51.068  637.193   51.939   25.250   1.0113   25.223   1.0296 0.2667618E-01 1.443162 
1 1 1   14    6    6 o   54.335   1.0085  2961.22  109.588  2945.44  155.518  2976.79  154.449   54.190   1.4349   54.480   1.4175 -0.2896500 2.017011 
1 1 1   14    6    7 o   40.691   0.8538  1659.15   69.480  1685.57   98.603  1633.09   97.918   41.013   1.2021   40.369   1.2128 0.6443100 1.707593 
1 1 1   14    6    8 o   65.515   1.1520  4308.10  150.943  4340.14  213.930  4276.32  213.003   65.758   1.6266   65.272   1.6317 0.4860001 2.303966 
1 1 1   14    6    9 f   52.843   0.9959  2800.60  105.253  2770.71  148.808  2830.52  148.893   52.561   1.4156   53.126   1.4013 -0.5658340 1.991874 
1 1 1   14    6   10 o   70.629   1.2238  5000.49  172.875   0.0000   0.0000  5000.49  172.875  ?   ?    70.629   1.2238      ?      ? 
1 1 1   14    6   11 o   32.660   0.7961  1069.38   51.965  1022.85   73.386  1116.16   73.595   31.946   1.1486   33.374   1.1026 -1.428238 1.592150 
1 1 1   14    6   12 o   30.358   0.7830  926.707   47.328  1021.86   66.702  830.238   67.163   31.936   1.0443   28.780   1.1669 3.156445 1.565930 
1 1 1   14    6   13 o   13.050   0.8390  169.612   21.740  162.066   28.794  179.619   33.157   12.716   1.1321   13.384   1.2386 -0.6680193 1.678093 
1 1 1   14    6   14 o   59.563   0.9090  3458.75  103.049  3251.20  125.840  3881.28  179.546   56.952   1.1048   62.174   1.4439 -5.222141 1.818088 
1 1 1   14    6   15 o   47.695   0.8293  2290.21   74.185  2306.61   90.564  2256.74  129.332   47.981   0.9438   47.410   1.3640 0.5711441 1.658647 
1 1 1   14    6   16 o   5.9380   0.9838   36.940   11.545   30.371   16.351   43.468   16.302   5.4106   1.4719   6.4654   1.3057 -1.054826 1.967587 
1 1 1   14    6   17 o   27.260   0.5539  744.193   30.198  749.618   42.974  738.902   42.444   27.358   0.7854   27.162   0.7813 0.1960258 1.107846 
1 1 1   14    6   18 o   25.706   0.5506  661.338   28.298  687.961   40.611  636.213   39.452   26.208   0.7748   25.203   0.7827 1.005377 1.101299 
1 1 1   14    6   19 o   10.690   0.7241  115.641   15.309   96.619   21.769  134.251   21.532   9.8094   1.1096   11.570   0.9305 -1.760597 1.448145 
1 1 1   14    6   20 o   12.671   0.6700  161.387   16.944  172.434   23.886  150.196   24.040   13.110   0.9110   12.232   0.9826 0.8778038 1.339941 
1 1 1   14    6   21 f   31.016   0.5664  964.968   35.122  988.118   49.544  941.581   49.798   31.392   0.7891   30.641   0.8126 0.7506409 1.132710 
1 1 1   14    6   22 o   33.845   0.5815  1149.44   39.360  1139.01   55.529  1159.96   55.798   33.691   0.8241   34.000   0.8206 -0.3088760 1.162954 
1 1 1   14    6   23 o   7.0691   0.9578   52.847   13.075   33.434   18.454   72.412   18.526   5.6582   1.5736   8.4800   1.0924 -2.821827 1.915581 
1 1 1   14    6   24 o   33.932   0.5800  1156.46   39.359  1177.20   55.766  1135.87   55.560   34.236   0.8144   33.627   0.8261 0.6085052 1.160068 
1 1 1   14    6   25 o   17.996   0.5637  325.161   20.284  323.423   28.313  326.995   29.075   17.947   0.7888   18.044   0.8057 -0.9724808E-01 1.127494 
1 1 1   14    6   26 o   11.561   0.6514  134.484   15.061  134.286   21.379  134.679   21.221   11.552   0.9253   11.570   0.9171 -0.1752949E-01 1.302812 
1 1 1   14    6   27 o   39.162   0.6120  1543.31   47.936  1534.92   67.734  1551.73   67.850   39.055   0.8672   39.269   0.8639 -0.2142067 1.224070 
1 1 1   14    6   28 o   14.747   0.5910  218.626   17.428  211.626   24.474  225.827   24.823   14.507   0.8435   14.988   0.8281 -0.4803362 1.182073 
1 1 1   14    6   29 o   13.013   0.6359  171.292   16.484  186.715   23.134  155.383   23.495   13.616   0.8495   12.410   0.9466 1.205452 1.271876 
1 1 1   14    6   30 o   13.874   0.6174  194.501   17.058  173.682   24.086  215.451   24.162   13.122   0.9178   14.626   0.8260 -1.504964 1.234750 
1 1 1   14    6   31 o   21.754   0.5496  476.723   23.891  456.220   33.896  496.966   33.680   21.285   0.7962   22.223   0.7578 -0.9374390 1.099188 
1 1 1   14    6   32 o   13.442   0.8743  182.265   23.505  182.265   23.505   0.0000   0.0000   13.442   0.8743  ?   ?       ?      ? 
1 1 1   14    6   33 o   4.1623   1.5705   13.348   17.846   13.348   17.846   0.0000   0.0000   4.1623   1.5705  ?   ?       ?      ? 
1 1 1   14    6   34 o   17.342   0.6821  291.118   22.723  260.121   27.885  352.376   39.201   16.048   0.8688   18.636   1.0518 -2.587351 1.364192 
1 1 1   14    6   35 o   12.503   0.9434  158.364   23.593   0.0000   0.0000  158.364   23.593  ?   ?    12.503   0.9434      ?      ? 
1 1 1   14    6   36 o   7.0761   1.5016   53.676   20.593   0.0000   0.0000   53.676   20.593  ?   ?    7.0761   1.5016      ?      ? 
1 1 1   14    6   37 o   7.4965   1.3923   59.815   20.107   0.0000   0.0000   59.815   20.107  ?   ?    7.4965   1.3923      ?      ? 
1 1 1   14    6   38 o   18.181   0.6864  330.517   23.885  315.237   29.452  359.874   40.822   17.625   0.8355   18.737   1.0894 -1.111420 1.372865 
1 1 1   14    6   39 o   16.294   0.7199  267.276   22.081  257.756   26.806  287.374   38.947   15.916   0.8421   16.673   1.1679 -0.7573395 1.439894 
1 1 1   14    6   40 o   4.8096   1.2249   22.404   14.687   23.281   18.256   20.794   24.726   4.7582   1.6114   4.8610   1.8451 -0.1027875 2.449722 
1 1 1   14    6   41 o   18.695   0.5741  357.009   21.459  365.962   30.362  348.073   30.332   18.934   0.8018   18.456   0.8218 0.4780617 1.148119 
1 1 1   14    6   42 f   5.5869   1.1041   35.256   12.986   41.553   18.030   28.468   18.721   6.0869   1.4925   5.0869   1.6276 1.000022 2.208296 
1 1 1   14    6   43 o   6.5771   1.1776   43.776   15.041   29.737   18.118   74.898   26.976   5.1315   1.5959   8.0227   1.7320 -2.891144 2.355139 
1 1 1   14    6   44 o   3.6405   1.0703   2.8731   11.635  -3.3052   13.531   20.405   22.794   2.7267   1.2174   4.5543   1.7607 -1.827589 2.140628 
1 1 1   14    6   45 o   3.6920   1.0782   7.1264   11.663   3.6155   13.646   16.641   22.465   3.0774   1.2974   4.3065   1.7225 -1.229146 2.156383 
1 1 1   14    6   46 o   3.3813   1.0293  -1.0176   14.051   15.216   18.129 -25.4410   22.236   3.9791   1.5613   2.7835   1.3416 1.195559 2.058520 
1 1 1   14    6   47 o   4.0547   1.1639   13.839   14.414   6.7789   18.143   25.923   23.736   3.4757   1.4818   4.6338   1.7953 -1.158088 2.327848 
1 1 1   14    7    0 o   40.714   0.7266  1656.87   55.915  1670.59   96.571  1649.95   68.579   40.831   1.1826   40.598   0.8446 0.2325668 1.453229 
1 1 1   14    7    1 o   42.757   0.7441  1825.01   60.212  1850.07  103.847  1812.32   73.903   42.966   1.2085   42.548   0.8685 0.4185715 1.488167 
1 1 1   14    7    2 o   59.731   0.9093  3529.96  103.156  3723.25  178.237  3432.60  126.494   60.923   1.4628   58.538   1.0804 2.384647 1.818552 
1 1 1   14    7    3 o   6.0645   0.9802   40.399   11.076   29.205   20.435   45.055   13.181   5.4215   1.6963   6.7076   0.9825 -1.286083 1.960339 
1 1 1   14    7    4 o   50.205   0.8093  2477.14   77.347  2680.89  133.739  2374.74   94.811   51.714   1.2931   48.697   0.9735 3.016224 1.618549 
1 1 1   14    7    5 o   15.203   0.7207  231.708   21.852  234.497   29.902  228.512   32.012   15.303   0.9770   15.104   1.0597 0.1983910 1.441359 
1 1 1   14    7    6 o   65.890   1.1549  4358.24  152.146  4498.83  215.753  4219.17  214.585   66.950   1.6113   64.829   1.6550 2.120842 2.309822 
1 1 1   14    7    7 o   21.531   0.7138  464.108   30.727  448.177   43.112  480.556   43.805   21.155   1.0190   21.906   0.9998 -0.7514477 1.427581 
1 1 1   14    7    8 o   14.760   0.7444  219.885   21.806  240.949   30.086  196.575   31.650   15.512   0.9698   14.007   1.1297 1.504429 1.488894 
1 1 1   14    7    9 o   21.269   0.7228  453.265   30.730  458.848   42.933  447.399   44.006   21.404   1.0029   21.134   1.0411 0.2700329 1.445629 
1 1 1   14    7   10 o   19.833   0.7398  393.709   29.343   0.0000   0.0000  393.709   29.343  ?   ?    19.833   0.7398      ?      ? 
1 1 1   14    7   11 o   44.369   0.9079  1974.48   80.551  1926.58  113.752  2022.65  114.080   43.828   1.2977   44.910   1.2701 -1.082260 1.815808 
1 1 1   14    7   12 f   45.228   0.9208  2053.94   83.152  2184.73  117.446  1922.50  117.744   46.678   1.2581   43.778   1.3448 2.899330 1.841503 
1 1 1   14    7   13 o   31.321   0.8013  981.961   50.122  910.276   69.598  1059.20   72.242   30.134   1.1548   32.508   1.1111 -2.374550 1.602574 
1 1 1   14    7   14 o   36.413   0.7003  1279.77   48.269  1187.02   58.465  1478.31   85.541   34.427   0.8491   38.398   1.1139 -3.971451 1.400614 
1 1 1   14    7   15 o   61.658   0.9560  3785.12  111.352  3721.51  136.105  3913.90  193.646   60.920   1.1171   62.396   1.5518 -1.475327 1.912020 
1 1 1   14    7   16 o   37.533   0.5989  1411.40   44.936  1462.61   63.706  1360.69   63.395   38.212   0.8336   36.855   0.8601 1.357471 1.197738 
1 1 1   14    7   17 o   29.521   0.5576  872.882   32.922  872.332   46.688  873.425   46.431   29.512   0.7910   29.530   0.7862 -0.1877785E-01 1.115238 
1 1 1   14    7   18 o   25.225   0.5443  637.259   27.455  654.565   39.097  620.422   38.564   25.563   0.7647   24.887   0.7748 0.6761837 1.088623 
1 1 1   14    7   19 o   60.074   0.7746  3625.32   93.059  3566.33  131.536  3684.43  131.675   59.583   1.1038   60.566   1.0870 -0.9827003 1.549207 
1 1 1   14    7   20 o   28.629   0.5575  821.779   31.918  802.305   45.100  841.321   45.178   28.288   0.7971   28.970   0.7797 -0.6812897 1.115092 
1 1 1   14    7   21 f   24.083   0.5483  581.837   26.394  606.658   37.367  557.123   37.287   24.597   0.7596   23.569   0.7910 1.028267 1.096660 
1 1 1   14    7   22 o   25.000   0.5503  627.046   27.512  614.132   38.800  640.104   39.016   24.740   0.7841   25.259   0.7723 -0.5189724 1.100619 
1 1 1   14    7   23 o   18.932   0.5585  359.814   21.140  348.479   29.795  371.303   29.998   18.631   0.7996   19.233   0.7798 -0.6023006 1.116922 
1 1 1   14    7   24 o   17.757   0.5611  316.612   19.925  313.506   27.946  319.822   28.415   17.669   0.7908   17.846   0.7962 -0.1765842 1.122161 
1 1 1   14    7   25 o   26.031   0.5469  680.264   28.471  683.505   40.386  677.061   40.144   26.092   0.7739   25.969   0.7729 0.1231556 1.093771 
1 1 1   14    7   26 o   30.319   0.5631  924.086   34.119  880.401   48.143  968.168   48.361   29.595   0.8134   31.042   0.7790 -1.446747 1.126207 
1 1 1   14    7   27 o   30.871   0.5670  958.131   35.001  933.946   49.383  982.546   49.616   30.478   0.8101   31.264   0.7935 -0.7863750 1.133999 
1 1 1   14    7   28 o   23.714   0.5488  565.368   26.017  582.440   36.685  548.094   36.902   24.076   0.7619   23.351   0.7902 0.7248631 1.097626 
1 1 1   14    7   29 o   6.7420   0.9746   47.700   12.897   39.258   18.510   55.665   17.979   6.0780   1.5252   7.4060   1.2138 -1.328055 1.949230 
1 1 1   14    7   30 o   20.953   0.5492  442.174   22.992  421.992   32.609  462.127   32.423   20.473   0.7964   21.432   0.7564 -0.9585266 1.098363 
1 1 1   14    7   31 o   23.568   0.5532  559.305   26.050  526.471   36.612  592.971   37.073   22.864   0.8007   24.273   0.7637 -1.408806 1.106454 
1 1 1   14    7   32 o   17.564   0.6978  312.286   23.182  312.989   28.514  310.916   39.814   17.625   0.8089   17.503   1.1374 0.1224003 1.395689 
1 1 1   14    7   33 o   16.159   0.7275  262.066   22.100  257.405   26.889  271.770   38.798   15.974   0.8416   16.343   1.1870 -0.3695431 1.455074 
1 1 1   14    7   34 o   4.1079   1.1585   5.2008   14.236  -3.6654   17.733   21.270   23.873   3.2467   1.4241   4.9690   1.8277 -1.722320 2.317014 
1 1 1   14    7   35 o   8.9099   1.1650   81.022   20.760   0.0000   0.0000   81.022   20.760  ?   ?    8.9099   1.1650      ?      ? 
1 1 1   14    7   36 o   6.0060   1.5883   38.893   19.370   0.0000   0.0000   38.893   19.370  ?   ?    6.0060   1.5883      ?      ? 
1 1 1   14    7   37 o   10.545   1.0451  113.431   22.041   0.0000   0.0000  113.431   22.041  ?   ?    10.545   1.0451      ?      ? 
1 1 1   14    7   38 o   16.765   0.7316  290.068   22.926  294.446   27.996  281.155   39.944   17.031   0.8219   16.500   1.2104 0.5316639 1.463115 
1 1 1   14    7   39 o   14.351   0.7623  209.089   20.667  203.215   25.227  221.079   36.040   14.113   0.8938   14.589   1.2352 -0.4757490 1.524646 
1 1 1   14    7   40 o   5.5314   1.2368   33.558   15.091   34.484   19.089   32.015   24.642   5.5809   1.6168   5.4819   1.8720 0.9895086E-01 2.473578 
1 1 1   14    7   41 o   8.6881   0.8093   78.838   14.034   84.843   19.928   72.928   19.768   9.0295   1.1035   8.3468   1.1842 0.6826267 1.618629 
1 1 1   14    7   42 o   4.9835   1.2253   26.533   14.712   22.680   24.917   28.595   18.228   4.8858   1.8528   5.0812   1.6040 -0.1953611 2.450650 
1 1 1   14    7   43 o   5.7640   1.2128   36.748   14.607   30.129   18.231   48.616   24.412   5.1462   1.6010   6.3818   1.8223 -1.235639 2.425675 
1 1 1   14    7   44 o   3.1970   1.0305  -7.4927   13.493 -10.7357   16.355  -0.5831   23.873   2.7148   1.2596   3.6793   1.6314 -0.9644682 2.061033 
1 1 1   14    7   45 o   4.8782   1.2307   27.910   15.254   31.945   19.106   20.817   25.331   5.1594   1.6436   4.5971   1.8322 0.5623884 2.461371 
1 1 1   14    7   46 o   3.5458   1.0911   4.1807   14.358   5.0246   18.909   3.0314   22.066   3.4893   1.5008   3.6024   1.5841 -0.1131315 2.182195 
1 1 1   14    7   47 o   4.4422   1.1849   23.488   14.181   23.876   18.043   22.861   22.936   4.4379   1.5953   4.4465   1.7525 -0.8588791E-02 2.369833 
1 1 1   14    8    0 o   38.451   0.6985  1460.23   51.027  1545.11   88.191  1417.52   62.563   39.271   1.1228   37.631   0.8313 1.640594 1.397063 
1 1 1   14    8    1 o   61.838   0.9354  3784.32  109.866  3990.34  189.810  3680.52  134.729   63.064   1.5049   60.612   1.1114 2.451828 1.870818 
1 1 1   14    8    2 o   41.458   0.7389  1717.39   57.929  1734.21   99.985  1708.88   71.073   41.600   1.2018   41.316   0.8601 0.2835121 1.477844 
1 1 1   14    8    3 o   53.852   0.8609  2892.77   87.633  2947.80  151.710  2865.22  107.354   54.216   1.3991   53.488   1.0035 0.7277451 1.721808 
1 1 1   14    8    4 o   73.549   1.2524  5433.60  184.216  5488.28  261.239  5379.51  259.808   73.918   1.7671   73.180   1.7751 0.7375946 2.504737 
1 1 1   14    8    5 o   60.294   1.0829  3648.28  130.553  3568.02  185.230  3727.52  184.036   59.632   1.5531   60.956   1.5096 -1.323921 2.165860 
1 1 1   14    8    6 o  101.341   1.6487 10349.37  334.148 10239.51  473.095 10458.72  472.020  100.799   2.3467  101.882   2.3165 -1.083344 3.297460 
1 1 1   14    8    7 o   24.386   0.7318  595.513   35.677  574.113   50.102  617.529   50.816   23.941   1.0464   24.831   1.0233 -0.8896465 1.463522 
1 1 1   14    8    8 o   26.066   0.7339  680.586   38.259  679.557   53.988  681.625   54.224   26.046   1.0364   26.085   1.0394 -0.3946304E-01 1.467797 
1 1 1   14    8    9 o   66.829   1.1697  4487.02  156.316  4586.28  221.583  4388.67  220.549   67.567   1.6397   66.090   1.6685 1.476997 2.339380 
1 1 1   14    8   10 o   22.900   0.7515  524.910   34.418   0.0000   0.0000  524.910   34.418  ?   ?    22.900   0.7515      ?      ? 
1 1 1   14    8   11 o   60.365   1.0973  3659.21  132.473  3683.25  187.017  3635.01  187.676   60.566   1.5439   60.165   1.5597 0.4004059 2.194601 
1 1 1   14    8   12 f   46.224   0.9316  2145.49   85.924  1968.27  120.978  2325.90  122.059   44.291   1.3657   48.158   1.2673 -3.867203 1.863120 
1 1 1   14    8   13 o   30.949   0.7945  959.695   49.115  893.405   68.519  1029.75   70.440   29.849   1.1478   32.050   1.0989 -2.200520 1.589004 
1 1 1   14    8   14 o   70.055   1.0144  4766.70  135.574  4421.80  165.667  5465.99  235.897   66.384   1.2478   73.727   1.5998 -7.342873 2.028884 
1 1 1   14    8   15 o   53.355   0.8726  2841.79   87.830  2811.91  107.368  2902.23  152.699   52.964   1.0136   53.745   1.4206 -0.7817535 1.745115 
1 1 1   14    8   16 o   23.298   0.5466  543.927   25.458  530.519   36.285  556.925   35.726   23.015   0.7883   23.582   0.7575 -0.5672417 1.093264 
1 1 1   14    8   17 o   74.234   0.9032  5534.86  134.098  5582.56  189.638  5487.16  189.649   74.555   1.2718   73.913   1.2829 0.6425400 1.806468 
1 1 1   14    8   18 o   21.374   0.5477  457.530   23.378  492.467   33.498  424.356   32.642   22.170   0.7555   20.578   0.7931 1.592182 1.095371 
1 1 1   14    8   19 o   28.720   0.5592  826.857   32.117  814.986   45.322  838.830   45.519   28.513   0.7948   28.927   0.7868 -0.4148121 1.118343 
1 1 1   14    8   20 o   34.869   0.5855  1219.42   40.827  1209.39   57.607  1229.54   57.871   34.724   0.8295   35.013   0.8264 -0.2884827 1.170911 
1 1 1   14    8   21 o   17.396   0.5681  303.830   19.749  316.377   27.823  291.090   28.037   17.759   0.7833   17.032   0.8231 0.7272396 1.136234 
1 1 1   14    8   22 o   21.501   0.5490  463.899   23.605  464.839   33.642  462.988   33.129   21.522   0.7816   21.480   0.7712 0.4187775E-01 1.097971 
1 1 1   14    8   23 o   29.848   0.5621  894.566   33.553  901.232   47.505  887.931   47.399   29.960   0.7928   29.737   0.7970 0.2225361 1.124142 
1 1 1   14    8   24 o   32.590   0.5735  1066.83   37.364  1022.14   52.604  1112.33   53.080   31.899   0.8245   33.282   0.7974 -1.382488 1.147063 
1 1 1   14    8   25 o   22.348   0.5458  501.688   24.364  469.549   34.263  534.563   34.653   21.621   0.7923   23.075   0.7509 -1.453526 1.091623 
1 1 1   14    8   26 o   15.980   0.5810  256.846   18.563  259.688   26.049  253.914   26.461   16.071   0.8104   15.889   0.8327 0.1820736 1.161971 
1 1 1   14    8   27 o   15.590   0.5835  244.446   18.185  235.451   25.738  253.411   25.696   15.302   0.8410   15.879   0.8091 -0.5761452 1.167022 
1 1 1   14    8   28 o   20.525   0.5535  423.926   22.684  393.050   31.916  455.444   32.246   19.765   0.8074   21.284   0.7575 -1.518759 1.107093 
1 1 1   14    8   29 o   24.387   0.5464  598.277   26.647  589.540   37.479  607.209   37.894   24.206   0.7742   24.567   0.7712 -0.3606396 1.092765 
1 1 1   14    8   30 o   11.978   0.6589  144.844   15.784  146.381   22.293  143.298   22.351   12.043   0.9256   11.914   0.9380 0.1290255 1.317793 
1 1 1   14    8   31 o   6.2472   1.0555   41.695   13.132   50.547   18.552   32.805   18.592   6.9179   1.3891   5.5766   1.5896 1.341385 2.111039 
1 1 1   14    8   32 o   16.023   0.7161  251.797   21.878  234.803   26.747  286.151   38.029   15.255   0.8767   16.791   1.1325 -1.535716 1.432137 
1 1 1   14    8   33 f   5.8107   1.2489   31.767   15.195   23.554   18.465   48.996   26.745   4.8771   1.6204   6.7444   1.9010 -1.867316 2.497883 
1 1 1   14    8   34 o   9.3354   1.0687   99.385   17.707  118.635   22.373   67.111   28.970   10.813   1.0346   7.8577   1.8704 2.955410 2.137429 
1 1 1   14    8   35 o   7.4276   1.3992   58.552   20.022   0.0000   0.0000   58.552   20.022  ?   ?    7.4276   1.3992      ?      ? 
1 1 1   14    8   36 f   8.7903   1.2052   79.177   21.187   0.0000   0.0000   79.177   21.187  ?   ?    8.7903   1.2052      ?      ? 
1 1 1   14    8   37 f   12.997   0.8041  174.265   19.555  169.688   34.041  176.519   23.891   12.811   1.3286   13.182   0.9062 -0.3715715 1.608215 
1 1 1   14    8   38 o   15.561   0.7507  250.681   21.786  254.713   26.563  242.394   38.081   15.829   0.8390   15.293   1.2451 0.5362978 1.501379 
1 1 1   14    8   39 o   17.089   0.8236  303.134   28.076  286.557   40.358  318.681   39.084   16.609   1.2149   17.568   1.1123 -0.9593678 1.647219 
1 1 1   14    8   40 o   16.927   0.8227  299.673   27.742  277.597   39.912  320.309   38.588   16.284   1.2255   17.570   1.0981 -1.285612 1.645499 
1 1 1   14    8   41 o   6.9495   1.1892   55.390   15.797   51.955   27.136   57.151   19.428   6.6813   1.9254   7.2176   1.3964 -0.5363302 2.378451 
1 1 1   14    8   42 o   9.8414   1.1302  108.342   21.248   82.473   29.491  136.265   30.640   8.4232   1.8049   11.260   1.3606 -2.836500 2.260301 
1 1 1   14    8   43 o   7.7899   1.0295   62.050   15.178   44.715   18.643   96.128   26.140   6.2260   1.5122   9.3538   1.3973 -3.127827 2.058968 
1 1 1   14    8   44 o   3.5746   1.0582   4.7234   11.351   1.0104   13.214   15.176   22.171   2.9044   1.2520   4.2447   1.7064 -1.340293 2.116396 
1 1 1   14    8   45 o   7.3761   1.0793   66.883   13.539   69.890   15.606   57.739   27.218   8.1056   0.9627   6.6466   1.9321 1.458974 2.158632 
1 1 1   14    8   46 o   7.1632   1.0693   55.383   13.660   45.788   15.988   81.321   26.286   6.2602   1.3186   8.0662   1.6838 -1.805966 2.138662 
1 1 1   14    9    0 o   20.268   0.6013  409.716   23.035  415.901   39.854  406.612   28.228   20.380   0.9778   20.157   0.7002 0.2220459 1.202643 
1 1 1   14    9    1 o   57.977   0.8994  3355.85   98.666  3410.32  170.351  3328.36  121.035   58.309   1.4608   57.646   1.0498 0.6622849 1.798871 
1 1 1   14    9    2 o   21.964   0.6143  484.341   25.378  478.767   44.034  487.114   31.054   21.865   1.0070   22.063   0.7038 -0.1978283 1.228508 
1 1 1   14    9    3 o   45.398   0.7623  2026.67   65.786  2183.92  113.994  1948.14   80.554   46.684   1.2209   44.112   0.9131 2.571724 1.524567 
1 1 1   14    9    4 o   43.048   0.8702  1857.33   74.911  1840.69  106.652  1873.55  105.242   42.856   1.2443   43.239   1.2170 -0.3828850 1.740483 
1 1 1   14    9    5 o   46.069   0.9083  2127.33   83.683  2148.56  118.994  2106.56  117.708   46.297   1.2851   45.842   1.2838 0.4546738 1.816529 
1 1 1   14    9    6 o   42.590   0.8737  1818.39   74.392  1883.76  105.517  1753.79  104.898   43.352   1.2170   41.827   1.2539 1.525181 1.747396 
1 1 1   14    9    7 o   36.703   0.8148  1350.12   59.800  1385.56   84.733  1314.96   84.408   37.183   1.1394   36.222   1.1652 0.9615288 1.629665 
1 1 1   14    9    8 o   40.693   0.8579  1660.15   69.821  1681.72   98.880  1638.69   98.605   40.957   1.2071   40.429   1.2195 0.5284729 1.715882 
1 1 1   14    9    9 o   43.891   0.8922  1932.41   78.291  1881.77  111.068  1982.42  110.375   43.317   1.2820   44.464   1.2412 -1.147396 1.784412 
1 1 1   14    9   10 o   6.9884   1.2467   50.439   16.785   0.0000   0.0000   50.439   16.785  ?   ?    6.9884   1.2467      ?      ? 
1 1 1   14    9   11 o   21.077   0.7405  446.101   31.116  486.770   43.972  405.311   44.038   22.043   0.9974   20.111   1.0949 1.932510 1.481093 
1 1 1   14    9   12 o   99.134   1.6343  9948.55  323.287  9166.15  456.629 10734.87  457.768   95.179   2.3988  103.089   2.2203 -7.909416 3.268606 
1 1 1   14    9   13 o   50.160   0.9777  2526.31   98.045  2432.33  137.878  2622.44  139.447   49.214   1.4008   51.106   1.3643 -1.892651 1.955385 
1 1 1   14    9   14 o   70.360   1.0262  4842.14  137.448  4566.38  167.987  5400.63  239.068   67.455   1.2452   73.265   1.6315 -5.810333 2.052400 
1 1 1   14    9   15 o   12.481   0.7671  152.461   17.725  146.605   21.166  166.210   32.433   12.096   0.8749   12.866   1.2604 -0.7700739 1.534271 
1 1 1   14    9   16 o   54.619   0.8860  2978.65   91.394  2945.01  111.831  3046.31  158.594   54.193   1.0318   55.045   1.4406 -0.8518524 1.771976 
1 1 1   14    9   17 o   28.459   0.5538  811.410   31.521  824.723   44.813  798.373   44.345   28.690   0.7810   28.228   0.7855 0.4623585 1.107642 
1 1 1   14    9   18 o   58.801   0.7639  3473.16   89.839  3479.64  127.000  3466.67  127.102   58.857   1.0789   58.746   1.0818 0.1105156 1.527842 
1 1 1   14    9   19 o   12.472   0.6582  156.391   16.278  130.984   22.673  183.421   23.385   11.421   0.9926   13.522   0.8647 -2.100855 1.316388 
1 1 1   14    9   20 o   32.958   0.5742  1089.77   37.840  1061.10   53.503  1118.47   53.525   32.522   0.8226   33.393   0.8014 -0.8701782 1.148436 
1 1 1   14    9   21 o   13.396   0.6205  180.250   16.527  206.771   23.777  155.458   22.988   14.352   0.8283   12.439   0.9241 1.913391 1.240967 
1 1 1   14    9   22 o   40.544   0.6188  1651.68   50.173  1623.11   70.926  1680.28   70.985   40.192   0.8823   40.897   0.8679 -0.7048531 1.237628 
1 1 1   14    9   23 o   10.433   0.7025  110.739   14.470   91.933   20.696  128.722   20.239   9.5505   1.0835   11.315   0.8943 -1.764631 1.404921 
1 1 1   14    9   24 o   4.2375   1.0662   13.112   12.161   1.3617   16.863   25.843   17.553   3.4215   1.4423   5.0535   1.5707 -1.632021 2.132458 
1 1 1   14    9   25 o   13.107   0.6143  172.719   16.098  178.632   22.990  167.033   22.547   13.327   0.8625   12.886   0.8749 0.4410257 1.228555 
1 1 1   14    9   26 o   25.363   0.5471  646.520   27.754  646.566   39.270  646.474   39.230   25.364   0.7741   25.363   0.7734 0.1682281E-02 1.094247 
1 1 1   14    9   27 o   9.4212   0.7475   89.554   14.083   91.428   19.968   87.699   19.864   9.5199   1.0488   9.3224   1.0654 0.1974802 1.494971 
1 1 1   14    9   28 o   24.274   0.5507  592.819   26.737  595.063   37.818  590.577   37.805   24.320   0.7775   24.228   0.7802 0.9235191E-01 1.101470 
1 1 1   14    9   29 o   19.652   0.5528  388.524   21.723  379.010   30.363  398.501   31.093   19.406   0.7823   19.899   0.7813 -0.4928818 1.105629 
1 1 1   14    9   30 o   15.718   0.5926  250.288   18.437  207.779   25.919  293.824   26.230   14.350   0.9031   17.086   0.7676 -2.735724 1.185242 
1 1 1   14    9   31 o   14.309   0.7183  201.606   19.719  188.604   24.302  226.667   33.740   13.672   0.8888   14.947   1.1286 -1.275307 1.436578 
1 1 1   14    9   32 o   7.0534   1.1822   54.562   15.740   57.726   19.147   47.969   27.640   7.4105   1.3413   6.6963   1.9471 0.7141976 2.364387 
1 1 1   14    9   33 o   20.209   0.6970  417.025   26.779  424.939   33.272  402.469   45.123   20.525   0.8105   19.893   1.1342 0.6321659 1.394013 
1 1 1   14    9   34 o   20.415   0.7019  409.778   26.734  458.816   48.428  388.284   32.062   21.220   1.1411   19.610   0.8175 1.610128 1.403719 
1 1 1   14    9   35 o   13.267   0.9274  178.424   24.608   0.0000   0.0000  178.424   24.608  ?   ?    13.267   0.9274      ?      ? 
1 1 1   14    9   36 o   5.4176   1.6081   31.249   18.686   0.0000   0.0000   31.249   18.686  ?   ?    5.4176   1.6081      ?      ? 
1 1 1   14    9   37 o   28.619   0.7101  847.030   38.033  804.020   65.768  868.640   46.618   27.957   1.1762   29.281   0.7961 -1.323830 1.420291 
1 1 1   14    9   38 o   15.184   0.8513  238.870   25.832  234.116   37.035  243.374   36.049   15.024   1.2325   15.344   1.1747 -0.3193674 1.702646 
1 1 1   14    9   39 o   8.8460   1.1945   84.655   20.612  103.824   30.807   69.118   27.735   9.8615   1.5620   7.8305   1.8076 2.031004 2.388964 
1 1 1   14    9   40 o   8.3192   1.0776   76.113   16.304   77.378   19.859   73.497   28.555   8.6149   1.1526   8.0234   1.8212 0.5914526 2.155241 
1 1 1   14    9   41 o   4.5733   1.0965   20.802   12.543   31.071   17.691   10.421   17.787   5.2799   1.5641   3.8666   1.5371 1.413312 2.193002 
1 1 1   14    9   42 o   11.947   0.7714  146.148   15.818  142.553   18.129  157.616   32.378   11.792   0.7687   12.102   1.3377 -0.3099842 1.542831 
1 1 1   14    9   43 o   4.2624   1.1496   13.431   11.990   8.3570   13.727   29.768   24.630   3.3938   1.3500   5.1311   1.8611 -1.737373 2.299155 
1 1 1   14    9   44 o   10.859   0.8310  134.271   15.096  141.339   17.519  113.892   29.748   11.692   0.7492   10.026   1.4835 1.665824 1.661976 
1 1 1   14    9   45 o   4.3482   1.0768   6.6036   11.830  -7.2940   13.638   48.849   23.777   2.5354   1.1670   6.1611   1.8101 -3.625730 2.153683 
1 1 1   14    9   46 o   4.1382   1.1436   13.520   12.399   6.9766   14.408   32.195   24.343   3.2650   1.3515   5.0114   1.8452 -1.746400 2.287229 
1 1 1   14   10    0 o   66.041   1.0054  4411.09  124.710  4263.90  215.705  4485.00  152.844   65.173   1.6549   66.909   1.1422 -1.735550 2.010758 
1 1 1   14   10    1 o   20.741   0.5893  418.585   23.293  469.665   40.474  393.290   28.482   21.658   0.9344   19.824   0.7184 1.834085 1.178594 
1 1 1   14   10    2 o   5.8629   0.9934   35.292   10.839   36.629   19.602   34.703   13.009   5.9437   1.6094   5.7821   1.1652 0.1616364 1.986886 
1 1 1   14   10    3 o   46.010   0.7622  2067.02   66.820  2294.11  115.889  1953.92   81.783   47.844   1.2111   44.175   0.9257 3.669491 1.524351 
1 1 1   14   10    4 o   38.845   0.8287  1515.37   64.234  1413.98   91.572  1613.59   90.128   37.559   1.2190   40.130   1.1229 -2.570694 1.657424 
1 1 1   14   10    5 o   28.832   0.7451  832.765   42.961  845.273   60.920  820.391   60.594   29.047   1.0486   28.616   1.0587 0.4312229 1.490145 
1 1 1   14   10    6 o   47.504   0.9331  2266.78   88.467  2106.74  125.383  2425.45  124.842   45.826   1.3680   49.181   1.2692 -3.355186 1.866107 
1 1 1   14   10    7 o   39.872   0.8478  1593.74   67.605  1598.69   95.852  1588.85   95.366   39.933   1.2002   39.811   1.1977 0.1228065 1.695571 
1 1 1   14   10    8 o   6.4884   1.1920   42.321   15.550   33.592   20.227   54.933   24.313   5.7279   1.6657   7.2490   1.7055 -1.521070 2.383985 
1 1 1   14   10    9 o   66.574   1.6465  4452.90  219.226   0.0000   0.0000  4452.90  219.226  ?   ?    66.574   1.6465      ?      ? 
1 1 1   14   10   10 o   29.038   0.7703  844.150   44.738   0.0000   0.0000  844.150   44.738  ?   ?    29.038   0.7703      ?      ? 
1 1 1   14   10   11 o   39.172   0.8557  1539.28   67.029  1555.21   94.439  1523.09   95.151   39.377   1.1991   38.966   1.2209 0.4108849 1.711328 
1 1 1   14   10   12 o   18.809   0.7695  352.821   28.732  296.509   39.215  418.083   42.217   17.195   1.1403   20.423   1.0335 -3.228228 1.538994 
1 1 1   14   10   13 o   15.756   0.8103  245.416   25.328  208.619   33.732  292.971   38.348   14.421   1.1696   17.092   1.1218 -2.670717 1.620603 
1 1 1   14   10   14 f   64.296   0.9640  4054.65  117.852  3850.71  144.037  4467.72  204.989   61.949   1.1625   66.643   1.5380 -4.694363 1.927906 
1 1 1   14   10   15 o   29.402   0.6820  857.215   37.604  840.243   45.601  893.288   66.479   28.964   0.7872   29.840   1.1139 -0.8763428 1.364009 
1 1 1   14   10   16 o   40.969   0.7725  1695.53   59.260  1716.55   72.333  1652.63  103.347   41.384   0.8739   40.554   1.2742 0.8298302 1.545085 
1 1 1   14   10   17 o   12.729   0.6216  162.323   15.806  173.854   22.741  151.548   21.983   13.167   0.8636   12.292   0.8942 0.8749294 1.243120 
1 1 1   14   10   18 o   11.618   0.6511  135.313   14.878  170.430   21.751  104.435   20.396   13.036   0.8342   10.199   1.0000 2.837845 1.302251 
1 1 1   14   10   19 o   10.965   0.6927  121.251   15.126  130.692   21.058  111.188   21.741   11.410   0.9228   10.519   1.0334 0.8909454 1.385428 
1 1 1   14   10   20 o   15.479   0.5913  240.462   18.303  236.800   25.779  244.185   25.992   15.360   0.8392   15.598   0.8332 -0.2380877 1.182556 
1 1 1   14   10   21 o   23.156   0.5462  538.086   25.297  536.878   35.847  539.285   35.704   23.129   0.7749   23.182   0.7701 -0.5231285E-01 1.092479 
1 1 1   14   10   22 o   19.897   0.5506  397.575   21.908  403.268   30.808  391.751   31.160   20.043   0.7686   19.752   0.7888 0.2903309 1.101284 
1 1 1   14   10   23 o   11.141   0.6700  124.885   14.916  118.488   21.009  131.389   21.182   10.852   0.9680   11.430   0.9266 -0.5784407 1.339985 
1 1 1   14   10   24 o   37.276   0.5971  1396.60   44.513  1412.66   63.045  1380.63   62.858   37.490   0.8408   37.061   0.8480 0.4290199 1.194202 
1 1 1   14   10   25 o   29.204   0.5577  857.407   32.566  875.204   46.039  839.584   46.073   29.509   0.7801   28.899   0.7971 0.6099472 1.115330 
1 1 1   14   10   26 o   5.8580   1.0152   36.786   12.233   22.236   17.679   50.153   16.944   4.7822   1.5853   6.9338   1.2686 -2.151525 2.030440 
1 1 1   14   10   27 o   5.0010   1.0096   23.643   12.108   43.632   17.238   4.1789   17.010   6.4298   1.3816   3.5722   1.4726 2.857668 2.019283 
1 1 1   14   10   28 o   14.320   0.5975  206.123   17.083  189.734   23.622  224.093   24.735   13.723   0.8607   14.918   0.8290 -1.194886 1.195021 
1 1 1   14   10   29 o   17.535   0.5676  309.573   19.886  290.654   27.861  329.220   28.393   16.987   0.8201   18.084   0.7850 -1.097343 1.135252 
1 1 1   14   10   30 o   10.398   0.7301  109.748   15.041   91.548   21.022  128.837   21.530   9.5033   1.1061   11.293   0.9532 -1.790139 1.460112 
1 1 1   14   10   31 o   4.5761   1.2099   11.884   15.200   0.5894   19.255   30.558   24.759   3.5856   1.5276   5.5667   1.8766 -1.981087 2.419751 
1 1 1   14   10   32 o   20.601   0.7960  431.295   32.784  417.083   46.231  445.670   46.497   20.255   1.1412   20.947   1.1099 -0.6919289 1.591926 
1 1 1   14   10   33 o   10.467   1.0184  112.444   21.303  118.345   30.799  107.032   29.497   10.731   1.4350   10.203   1.4455 0.5278111 2.036826 
1 1 1   14   10   34 o   23.029   0.7772  535.251   35.795   0.0000   0.0000  535.251   35.795  ?   ?    23.029   0.7772      ?      ? 
1 1 1   14   10   35 o   14.752   0.8814  220.418   26.006   0.0000   0.0000  220.418   26.006  ?   ?    14.752   0.8814      ?      ? 
1 1 1   14   10   36 o   8.0696   1.1978   66.848   19.332   0.0000   0.0000   66.848   19.332  ?   ?    8.0696   1.1978      ?      ? 
1 1 1   14   10   37 o   7.9382   1.1061   67.637   16.336   67.529   28.023   67.693   20.105   7.7882   1.8301   8.0882   1.2429 -0.3000636 2.212206 
1 1 1   14   10   38 o   9.8980   0.9077   97.256   17.345  121.051   29.604   84.818   21.403   10.746   1.3774   9.0501   1.1825 1.695858 1.815372 
1 1 1   14   10   39 f   9.4441   1.0821  108.263   17.263  127.290   21.058   69.277   30.143   11.134   0.9456   7.7538   1.9466 3.380536 2.164153 
1 1 1   14   10   40 o   5.0117   1.2366   23.659   14.447   18.268   17.473   35.309   25.686   4.3549   1.5694   5.6685   1.9114 -1.313613 2.473120 
1 1 1   14   10   41 o   8.9127   0.8896   81.840   15.858   81.840   15.858   0.0000   0.0000   8.9127   0.8896  ?   ?       ?      ? 
1 1 1   14   10   42 o   5.3845   1.1636   32.800   12.593   33.231   14.443   31.432   25.720   5.4457   1.3361   5.3233   1.9056 0.1224370 2.327290 
1 1 1   14   10   43 o   6.4964   1.0790   38.871   12.596   26.340   14.427   79.052   25.834   4.7981   1.4101   8.1946   1.6336 -3.396423 2.158009 
1 1 1   14   10   44 o   6.5898   1.0924   50.905   12.750   51.104   14.601   50.266   26.161   6.9078   1.0568   6.2719   1.9121 0.6359229 2.184769 
1 1 1   14   10   45 o   6.6764   1.0654   63.113   13.508   74.351   15.657   30.407   26.711   8.3478   0.9378   5.0049   1.9134 3.342846 2.130893 
1 1 1   14   10   46 o   3.7396   1.1137   6.3164   13.965  -3.1035   17.448   23.107   23.295   3.0033   1.3581   4.4759   1.7655 -1.472602 2.227418 
1 1 1   14   11    0 o   33.720   0.6662  1132.68   42.482  1156.90   73.523  1120.54   52.051   33.982   1.0818   33.459   0.7778 0.5235825 1.332401 
1 1 1   14   11    1 o   37.985   0.6893  1410.85   49.911  1556.28   86.397  1338.01   61.146   39.412   1.0961   36.558   0.8363 2.853489 1.378678 
1 1 1   14   11    2 o   51.220   0.8301  2612.78   80.473  2680.79  139.161  2578.62   98.639   51.700   1.3459   50.741   0.9720 0.9588280 1.660145 
1 1 1   14   11    3 o   43.043   0.7567  1848.61   61.524  1879.51  106.596  1833.18   75.340   43.298   1.2310   42.788   0.8804 0.5103607 1.513386 
1 1 1   14   11    4 o   18.667   0.7012  349.002   26.177  342.320   36.832  355.822   37.210   18.486   0.9962   18.847   0.9871 -0.3613319 1.402459 
1 1 1   14   11    5 o   62.345   1.1062  3903.35  137.923  3922.87  196.160  3884.26  193.966   62.498   1.5693   62.192   1.5594 0.3066368 2.212361 
1 1 1   14   11    6 o   21.736   0.7141  473.279   31.041  465.175   43.814  481.445   43.984   21.548   1.0166   21.923   1.0032 -0.3741207 1.428248 
1 1 1   14   11    7 o   20.569   0.7305  423.157   30.019  396.082   41.606  452.552   43.353   19.883   1.0463   21.254   1.0199 -1.371149 1.461098 
1 1 1   14   11    8 o   36.972   0.8216  1370.26   60.747  1395.95   86.013  1344.69   85.805   37.319   1.1524   36.626   1.1714 0.6930580 1.643235 
1 1 1   14   11    9 o   48.971   0.9560  2402.42   93.633   0.0000   0.0000  2402.42   93.633  ?   ?    48.971   0.9560      ?      ? 
1 1 1   14   11   10 o   59.071   1.0767  3498.02  127.203   0.0000   0.0000  3498.02  127.203  ?   ?    59.071   1.0767      ?      ? 
1 1 1   14   11   11 o   22.531   0.7457  509.789   33.428  445.165   46.845  576.835   47.715   21.070   1.1116   23.991   0.9944 -2.920971 1.491498 
1 1 1   14   11   12 o   25.159   0.7727  633.115   38.572  529.288   53.037  749.693   56.199   22.971   1.1544   27.347   1.0275 -4.376284 1.545483 
1 1 1   14   11   13 o   34.033   0.6992  1144.64   44.688  1114.54   54.185  1208.64   79.017   33.357   0.8122   34.709   1.1383 -1.351803 1.398348 
1 1 1   14   11   14 o   52.592   0.8361  2689.51   83.741  2510.42  102.215  3055.08  146.037   50.037   1.0214   55.148   1.3241 -5.111298 1.672240 
1 1 1   14   11   15 o   56.237   0.8869  3116.55   94.585  2993.62  115.509  3366.74  164.781   54.624   1.0573   57.850   1.4242 -3.226639 1.773774 
1 1 1   14   11   16 o   15.934   0.7684  268.419   22.243  291.236   27.080  221.102   38.996   17.046   0.7943   14.822   1.3155 2.223754 1.536706 
1 1 1   14   11   17 o   36.463   0.5907  1333.40   43.068  1367.05   61.015  1299.99   60.801   36.923   0.8262   36.004   0.8444 0.9191971 1.181373 
1 1 1   14   11   18 o   28.980   0.5522  842.011   32.003  857.090   45.549  827.310   44.975   29.237   0.7790   28.724   0.7829 0.5127983 1.104406 
1 1 1   14   11   19 o   10.553   0.6960  112.656   14.518   92.612   20.452  133.013   20.611   9.5956   1.0657   11.509   0.8954 -1.913902 1.391919 
1 1 1   14   11   20 o   32.061   0.5694  1031.75   36.511  1041.62   51.680  1021.91   51.588   32.214   0.8021   31.907   0.8084 0.3071060 1.138838 
1 1 1   14   11   21 o   34.636   0.5821  1205.06   40.313  1168.46   56.932  1241.85   57.090   34.107   0.8346   35.166   0.8117 -1.059055 1.164251 
1 1 1   14   11   22 o   26.957   0.5509  729.790   29.691  706.236   41.946  753.440   42.032   26.520   0.7909   27.395   0.7672 -0.8753128 1.101806 
1 1 1   14   11   23 o   16.769   0.5620  282.410   18.849  283.229   26.649  281.591   26.663   16.794   0.7934   16.745   0.7962 0.4886818E-01 1.124007 
1 1 1   14   11   24 f   26.263   0.5508  693.268   28.921  669.896   40.894  716.656   40.907   25.818   0.7920   26.708   0.7658 -0.8901844 1.101686 
1 1 1   14   11   25 o   11.423   0.6858  131.581   15.648  129.383   22.573  133.615   21.712   11.329   0.9963   11.517   0.9426 -0.1886663 1.371502 
1 1 1   14   11   26 o   40.970   0.6252  1689.39   51.226  1688.27   72.692  1690.51   72.200   40.956   0.8874   40.985   0.8808 -0.2908707E-01 1.250357 
1 1 1   14   11   27 o   22.211   0.5499  496.819   24.405  478.271   34.802  514.764   34.232   21.799   0.7982   22.623   0.7566 -0.8237286 1.099803 
1 1 1   14   11   28 o   10.981   0.9592  138.510   17.738   91.162   30.649  162.355   21.750   9.2695   1.7165   12.693   0.8568 -3.423319 1.918424 
1 1 1   14   11   29 o   17.322   0.7157  312.227   22.963  278.953   39.828  328.795   28.104   16.571   1.2018   18.073   0.7775 -1.502075 1.431381 
1 1 1   14   11   30 o   5.8455   1.2261   32.107   15.056   51.001   25.771   22.315   18.552   6.8885   1.8369   4.8024   1.6244 2.086101 2.452123 
1 1 1   14   11   31 o   4.3126   1.2260   8.5051   16.646  -2.3444   24.533   17.762   22.660   3.9078   1.6951   4.7175   1.7719 -0.8097568 2.452098 
1 1 1   14   11   32 o   11.666   0.9733  140.305   22.494  118.614   31.812  161.993   31.810   10.736   1.4815   12.595   1.2628 -1.859284 1.946674 
1 1 1   14   11   33 o   16.065   0.7253  252.125   22.585  224.954   28.084  301.863   37.997   14.904   0.9421   17.225   1.1030 -2.320895 1.450573 
1 1 1   14   11   34 o   9.2265   1.1947  109.055   18.367   54.359   34.140  131.335   21.790   7.0747   2.1892   11.378   0.9575 -4.303493 2.389412 
1 1 1   14   11   35 o   13.641   0.8860  197.930   21.005  176.879   40.329  205.766   24.605   13.030   1.5475   14.252   0.8632 -1.221831 1.771972 
1 1 1   14   11   36 o   4.5879   1.6254   19.845   18.667   0.0000   0.0000   19.845   18.667  ?   ?    4.5879   1.6254      ?      ? 
1 1 1   14   11   37 o   4.9403   1.2759   20.643   15.413   31.042   27.848   16.051   18.505   5.5700   1.9840   4.3106   1.6047 1.259422 2.551731 
1 1 1   14   11   38 o   7.7952   1.1087   61.983   16.116   86.281   27.745   49.610   19.799   8.8684   1.6241   6.7220   1.5096 2.146369 2.217344 
1 1 1   14   11   39 o   3.1951   1.0020  -7.0290   13.569   5.8913   16.362 -35.4869   24.283   3.5262   1.4479   2.8639   1.3856 0.6622796 2.004051 
1 1 1   14   11   40 o   6.4954   1.4384   46.761   18.193   46.761   18.193   0.0000   0.0000   6.4954   1.4384  ?   ?       ?      ? 
1 1 1   14   11   41 o   8.6261   0.9231   76.995   15.926   76.995   15.926   0.0000   0.0000   8.6261   0.9231  ?   ?       ?      ? 
1 1 1   14   11   42 o   5.1406   1.1221   24.164   11.980   14.979   14.030   48.883   23.017   3.8901   1.4056   6.3911   1.7496 -2.500939 2.244287 
1 1 1   14   11   43 o   15.010   0.7259  244.961   18.370  250.823   21.170  227.092   36.962   15.629   0.6773   14.391   1.2842 1.238141 1.451854 
1 1 1   14   11   44 o   6.4247   1.1186   48.897   12.986   48.014   15.034   51.494   25.775   6.5417   1.1930   6.3076   1.8925 0.2341890 2.237131 
1 1 1   14   11   45 o   4.5612   1.1353   22.910   11.852   20.014   13.944   30.445   22.494   4.1730   1.4083   4.9494   1.7810 -0.7764630 2.270506 
1 1 1   14   12    0 o   5.8067   0.9873   36.494   11.056   26.724   19.876   40.872   13.304   5.2262   1.6776   6.3871   1.0415 -1.160922 1.974597 
1 1 1   14   12    1 o   55.750   0.8635  3061.55   91.543  3290.39  158.417  2946.82  112.166   57.266   1.3832   54.234   1.0341 3.032372 1.726985 
1 1 1   14   12    2 o   44.127   0.7609  1936.42   63.527  1996.30  110.073  1906.51   77.790   44.621   1.2334   43.633   0.8914 0.9872742 1.521832 
1 1 1   14   12    3 o   21.736   0.6082  469.098   25.039  485.370   43.327  460.939   30.681   22.012   0.9842   21.460   0.7149 0.5525837 1.216375 
1 1 1   14   12    4 o   21.845   0.7068  478.193   30.867  461.985   43.687  494.350   43.619   21.475   1.0172   22.215   0.9817 -0.7408581 1.413649 
1 1 1   14   12    5 o   38.209   0.8218  1462.83   62.784  1508.19   89.637  1419.15   87.967   38.791   1.1554   37.627   1.1689 1.163490 1.643561 
1 1 1   14   12    6 o   40.474   0.8497  1642.28   68.776  1646.04   97.817  1638.61   96.721   40.519   1.2071   40.429   1.1962 0.9054565E-01 1.699373 
1 1 1   14   12    7 o   61.153   1.0959  3756.91  134.036  3756.63  190.210  3757.19  188.908   61.150   1.5553   61.156   1.5445 -0.6500244E-02 2.191875 
1 1 1   14   12    8 o   62.943   1.1228  3983.82  141.304  3878.21  200.223  4088.62  199.448   62.107   1.6119   63.780   1.5636 -1.672726 2.245671 
1 1 1   14   12    9 o   36.686   0.8291  1347.87   60.833   0.0000   0.0000  1347.87   60.833  ?   ?    36.686   0.8291      ?      ? 
1 1 1   14   12   10 o   41.791   0.8773  1749.48   73.324   0.0000   0.0000  1749.48   73.324  ?   ?    41.791   0.8773      ?      ? 
1 1 1   14   12   11 o   32.853   1.1324  1082.61   74.404   0.0000   0.0000  1082.61   74.404  ?   ?    32.853   1.1324      ?      ? 
1 1 1   14   12   12 o   64.955   1.6414  4248.22  213.235   0.0000   0.0000  4248.22  213.235  ?   ?    64.955   1.6414      ?      ? 
1 1 1   14   12   13 o   16.746   0.6527  267.618   20.304  247.113   24.142  317.175   37.533   15.708   0.7685   17.784   1.0553 -2.075803 1.305426 
1 1 1   14   12   14 o   37.109   0.7172  1364.38   50.123  1332.10   60.980  1431.61   88.006   36.459   0.8363   37.759   1.1654 -1.299397 1.434386 
1 1 1   14   12   15 o   28.088   0.6699  775.278   35.573  743.662   43.288  841.040   62.431   27.238   0.7946   28.938   1.0787 -1.699764 1.339797 
1 1 1   14   12   16 o   9.8339   0.9190   96.228   16.777   94.365   20.169  100.412   30.229   9.6931   1.0404   9.9747   1.5153 -0.2815495 1.838069 
1 1 1   14   12   17 o   9.3711   0.7121   88.705   13.270   81.362   19.266   95.334   18.304   8.9973   1.0707   9.7450   0.9392 -0.7476425 1.424198 
1 1 1   14   12   18 o   20.773   0.5434  433.418   22.543  413.013   32.179  453.083   31.591   20.291   0.7930   21.256   0.7431 -0.9655991 1.086731 
1 1 1   14   12   19 o   33.083   0.5751  1098.77   38.041  1063.85   53.709  1133.93   53.889   32.553   0.8249   33.612   0.8016 -1.058800 1.150276 
1 1 1   14   12   20 o   28.043   0.5534  789.514   31.034  806.217   43.858  772.764   43.920   28.341   0.7738   27.744   0.7915 0.5966148 1.106886 
1 1 1   14   12   21 o   39.819   0.6173  1593.82   49.122  1673.32   69.858  1516.08   69.088   40.806   0.8560   38.833   0.8895 1.972176 1.234501 
1 1 1   14   12   22 o   10.307   0.7241  107.943   14.779   93.142   21.283  121.728   20.539   9.6120   1.1071   11.001   0.9335 -1.389258 1.448141 
1 1 1   14   12   23 o   17.214   0.5766  300.431   19.676  265.939   28.580  331.510   27.129   16.260   0.8789   18.169   0.7466 -1.909056 1.153173 
1 1 1   14   12   24 o   20.934   0.6724  447.356   26.327  424.758   45.651  458.618   32.226   20.503   1.1133   21.364   0.7542 -0.8612823 1.344704 
1 1 1   14   12   25 o   26.565   0.6675  700.456   33.571  741.848   58.419  680.046   41.021   27.114   1.0773   26.015   0.7884 1.099756 1.334960 
1 1 1   14   12   26 o   8.3196   1.0045   71.329   15.317   73.007   26.700   70.506   18.700   8.2936   1.6675   8.3457   1.1204 -0.5212402E-01 2.008902 
1 1 1   14   12   27 o   20.665   0.6812  432.418   26.281  427.471   46.224  434.781   31.947   20.542   1.1251   20.788   0.7684 -0.2463074 1.362455 
1 1 1   14   12   28 f   8.9423   0.9420   79.393   16.102   88.698   27.733   74.660   19.778   9.3059   1.4901   8.5786   1.1527 0.7273169 1.883906 
1 1 1   14   12   29 o   5.3905   1.2036   25.048   14.515   46.207   24.720   13.915   17.931   6.5733   1.8188   4.2078   1.5770 2.365542 2.407285 
1 1 1   14   12   30 o   16.325   0.5846  268.636   19.085  265.280   26.939  272.018   27.043   16.222   0.8303   16.428   0.8231 -0.2058620 1.169110 
1 1 1   14   12   31 f   3.5441   1.0959  -6.7657   14.693 -15.0584   18.934   5.7867   23.295   2.9423   1.3616   4.1459   1.7175 -1.203588 2.191726 
1 1 1   14   12   32 o   18.767   0.6876  348.161   24.743  328.283   30.512  386.336   42.284   18.032   0.8460   19.502   1.0841 -1.469828 1.375168 
1 1 1   14   12   33 f   19.620   0.8257  394.237   32.287  372.704   46.773  413.839   44.625   19.087   1.2253   20.154   1.1071 -1.067493 1.651364 
1 1 1   14   12   34 o   8.2057   1.2180   74.540   17.230   65.920   34.420   77.422   19.904   7.7056   2.1512   8.7058   1.1431 -1.000173 2.436094 
1 1 1   14   12   35 o   21.244   0.7074  457.316   27.934  465.922   49.853  453.377   33.725   21.319   1.1692   21.170   0.7965 0.1495380 1.414751 
1 1 1   14   12   36 o   13.020   0.7811  169.616   19.395  189.046   33.545  159.859   23.772   13.520   1.2405   12.519   0.9494 1.001474 1.562176 
1 1 1   14   12   37 o   7.9432   1.0984   66.597   16.329   73.009   28.000   63.293   20.101   8.0924   1.7785   7.7940   1.2895 0.2984838 2.196814 
1 1 1   14   12   38 o   19.052   0.6876  366.273   24.852  394.417   43.150  352.303   30.401   19.514   1.1056   18.589   0.8177 0.9253368 1.375151 
1 1 1   14   12   39 o   6.9060   1.1421   60.797   15.987   76.450   19.244   25.929   28.722   8.5688   1.1229   5.2433   1.9890 3.325476 2.284103 
1 1 1   14   12   40 o   3.2023   1.3221   4.4625   13.736   4.4625   13.736   0.0000   0.0000   3.2023   1.3221  ?   ?       ?      ? 
1 1 1   14   12   41 o   8.4809   0.9446   74.745   16.022   74.745   16.022   0.0000   0.0000   8.4809   0.9446  ?   ?       ?      ? 
1 1 1   14   12   42 f   6.9936   0.9905   42.880   12.591   26.699   14.487   92.859   25.460   4.8332   1.4109   9.1541   1.3906 -4.320919 1.981028 
1 1 1   14   12   43 o   3.3393   1.0299   1.8873   11.556   1.1347   13.441   4.0204   22.628   2.9258   1.2619   3.7528   1.6279 -0.8270838 2.059727 
1 1 1   14   12   44 o   4.3677   1.1232   13.640   12.232   3.2996   14.357   41.026   23.365   3.0881   1.3174   5.6474   1.8195 -2.559270 2.246381 
1 1 1   14   12   45 o   5.4783   1.1078   40.108   12.713   44.558   14.788   27.504   24.887   6.2033   1.2354   4.7533   1.8392 1.450064 2.215611 
1 1 1   14   13    0 o   37.671   0.6957  1402.25   49.687  1481.37   86.204  1362.89   60.804   38.447   1.1211   36.896   0.8240 1.551216 1.391317 
1 1 1   14   13    1 o   33.908   0.6618  1128.69   42.674  1224.02   73.999  1081.18   52.235   34.952   1.0586   32.863   0.7947 2.088795 1.323694 
1 1 1   14   13    2 o   17.396   0.6080  295.783   20.107  325.979   34.997  280.905   24.566   18.040   0.9700   16.752   0.7332 1.287758 1.215910 
1 1 1   14   13    3 o   18.748   0.5944  344.197   21.439  379.690   36.332  325.237   26.554   19.471   0.9330   18.026   0.7366 1.444942 1.188701 
1 1 1   14   13    4 o   39.940   0.8368  1598.92   66.837  1625.98   95.520  1572.96   93.556   40.271   1.1860   39.609   1.1810 0.6615639 1.673691 
1 1 1   14   13    5 o   34.290   0.7852  1178.57   53.838  1185.23   76.963  1172.19   75.341   34.384   1.1192   34.196   1.1016 0.1882744 1.570360 
1 1 1   14   13    6 o   14.088   0.7669  199.544   21.441  169.258   30.024  231.065   30.630   12.992   1.1555   15.185   1.0086 -2.192911 1.533758 
1 1 1   14   13    7 o   26.918   0.7414  726.851   39.874  689.606   56.426  764.002   56.354   26.227   1.0757   27.609   1.0206 -1.381948 1.482787 
1 1 1   14   13    8 o   27.975   0.7513  785.757   41.943  845.438   59.289  725.963   59.345   29.043   1.0207   26.908   1.1028 2.135422 1.502636 
1 1 1   14   13    9 o   58.901   1.0714  3478.63  126.209   0.0000   0.0000  3478.63  126.209  ?   ?    58.901   1.0714      ?      ? 
1 1 1   14   13   10 o   18.752   0.7433  352.118   27.876   0.0000   0.0000  352.118   27.876  ?   ?    18.752   0.7433      ?      ? 
1 1 1   14   13   11 o   17.125   0.7553  296.089   25.638  339.706   36.124  251.822   36.392   18.408   0.9812   15.842   1.1486 2.566304 1.510617 
1 1 1   14   13   12 o   37.681   0.8535  1428.34   63.917  1231.31   89.477  1633.65   91.337   35.013   1.2778   40.349   1.1318 -5.335663 1.706973 
1 1 1   14   13   13 o   29.772   0.6507  845.243   36.672  763.816   44.265  1023.41   65.477   27.608   0.8017   31.936   1.0251 -4.327755 1.301365 
1 1 1   14   13   14 o   15.592   0.6706  226.652   19.289  202.507   22.703  289.308   36.573   14.213   0.7987   16.971   1.0775 -2.758246 1.341218 
1 1 1   14   13   15 o   27.870   0.6741  777.921   35.383  774.594   43.248  784.655   61.532   27.797   0.7779   27.943   1.1010 -0.1456242 1.348112 
1 1 1   14   13   16 o   32.316   0.6875  1028.82   42.049  989.498   51.256  1109.76   73.532   31.410   0.8159   33.222   1.1067 -1.812727 1.374935 
1 1 1   14   13   17 o   46.365   0.6620  2159.15   61.384  2176.48   87.113  2142.05   86.511   46.550   0.9357   46.180   0.9367 0.3699379 1.323972 
1 1 1   14   13   18 o   25.207   0.5419  637.233   27.310  646.980   39.291  628.123   37.987   25.392   0.7737   25.021   0.7591 0.3711910 1.083887 
1 1 1   14   13   19 o   34.777   0.5858  1214.23   40.736  1245.34   58.141  1184.25   57.091   35.215   0.8255   34.339   0.8313 0.8756065 1.171545 
1 1 1   14   13   20 o   35.956   0.7298  1314.83   49.289  1264.38   85.078  1340.32   60.471   35.386   1.2021   36.526   0.8278 -1.139843 1.459569 
1 1 1   14   13   21 o   10.644   0.8468  112.862   16.930  118.775   29.885  110.067   20.544   10.831   1.3796   10.458   0.9822 0.3726435 1.693548 
1 1 1   14   13   22 o   27.624   0.6728  769.582   35.000  764.088   60.617  772.329   42.869   27.518   1.1014   27.729   0.7730 -0.2109642 1.345579 
1 1 1   14   13   23 o   14.849   0.7456  229.514   20.251  204.670   35.919  241.092   24.520   14.211   1.2638   15.486   0.7917 -1.275258 1.491264 
1 1 1   14   13   24 o   13.623   0.7670  190.974   19.299  177.342   34.043  197.429   23.426   13.232   1.2864   14.013   0.8359 -0.7805939 1.534073 
1 1 1   14   13   25 o   8.8039   0.9326   77.790   15.667   81.971   26.768   75.612   19.322   8.9620   1.4934   8.6458   1.1174 0.3161612 1.865210 
1 1 1   14   13   26 o   25.036   0.5537  631.340   27.693  609.990   39.616  651.741   38.727   24.617   0.8046   25.455   0.7607 -0.8373528 1.107307 
1 1 1   14   13   27 o   3.0384   0.9556  -6.4785   11.815 -12.3464   17.250  -1.2937   16.215   2.8645   1.3162   3.2122   1.3857 -0.3477552 1.911207 
1 1 1   14   13   28 o   15.196   0.5923  232.823   17.986  221.641   25.420  244.032   25.451   14.827   0.8572   15.564   0.8176 -0.7366180 1.184633 
1 1 1   14   13   29 o   30.386   0.5654  930.385   34.344  901.431   48.630  959.198   48.511   29.910   0.8129   30.861   0.7860 -0.9511089 1.130739 
1 1 1   14   13   30 o   9.7345   0.8842   91.587   16.626   78.610   20.514  116.427   28.381   8.7935   1.1664   10.676   1.3293 -1.882050 1.768472 
1 1 1   14   13   31 o   4.6983   1.2167   19.189   14.742   21.775   18.523   14.722   24.347   4.7522   1.6231   4.6445   1.8130 0.1077509 2.433384 
1 1 1   14   13   32 o   18.793   0.7102  362.861   25.176  372.526   31.091  344.457   42.903   19.209   0.8093   18.378   1.1673 0.8316631 1.420362 
1 1 1   14   13   33 o   10.103   1.1819  127.281   18.872   74.015   36.205  147.154   22.114   8.1559   2.1784   12.051   0.9176 -3.894696 2.363734 
1 1 1   14   13   34 o   19.573   0.7133  385.982   25.968  400.842   46.511  379.252   31.301   19.783   1.1755   19.364   0.8082 0.4189892 1.426590 
1 1 1   14   13   35 o   10.442   1.0103  112.781   18.696  115.002   36.031  111.962   21.871   10.416   1.7295   10.467   1.0447 -0.5115795E-01 2.020571 
1 1 1   14   13   36 o   3.7157   1.1262   0.2911   14.239   7.3156   24.474  -3.3037   17.508   4.2267   1.7564   3.2047   1.4101 1.022039 2.252419 
1 1 1   14   13   37 o   6.5290   1.0519   54.270   15.891   1.5967   27.118   81.818   19.611   4.1556   1.7924   8.9025   1.1014 -4.746878 2.103737 
1 1 1   14   13   38 o   4.2514   1.1555   14.144   14.484  -3.2521   24.956   22.981   17.787   3.7972   1.6766   4.7056   1.5906 -0.9084175 2.311014 
1 1 1   14   13   39 o   6.8056   1.2143   49.921   15.922   49.921   15.922   0.0000   0.0000   6.8056   1.2143  ?   ?       ?      ? 
1 1 1   14   13   40 o   4.3229   1.4169   19.871   14.137   19.871   14.137   0.0000   0.0000   4.3229   1.4169  ?   ?       ?      ? 
1 1 1   14   13   41 o   8.0668   0.9711   68.099   15.668   68.099   15.668   0.0000   0.0000   8.0668   0.9711  ?   ?       ?      ? 
1 1 1   14   13   42 o   10.790   0.7820  120.071   14.602  115.554   16.769  134.242   29.703   10.559   0.7941   11.021   1.3475 -0.4627256 1.564082 
1 1 1   14   13   43 o   7.6636   1.0625   76.528   13.226   83.851   15.142   52.957   27.167   8.9472   0.8462   6.3800   1.9493 2.567155 2.125047 
1 1 1   14   13   44 o   9.2874   0.9829  105.460   14.509  111.821   16.816   86.926   28.703   10.312   0.8154   8.2631   1.7887 2.048713 1.965761 
1 1 1   14   13   45 o   5.3443   1.3621   34.541   14.601   34.541   14.601   0.0000   0.0000   5.3443   1.3621  ?   ?       ?      ? 
1 1 1   14   14    0 o   56.984   0.8775  3203.68   94.985  3425.52  164.574  3092.87  116.313   58.415   1.4087   55.554   1.0468 2.860588 1.755064 
1 1 1   14   14    1 o   65.383   0.9934  4294.33  122.437  4284.62  211.995  4299.18  149.979   65.284   1.6236   65.482   1.1452 -0.1976776 1.986871 
1 1 1   14   14    2 o   65.540   0.9717  4249.56  120.799  4508.44  209.523  4120.65  147.844   66.976   1.5642   64.104   1.1532 2.871414 1.943302 
1 1 1   14   14    3 o   54.429   0.8744  2972.36   89.664  2971.63  155.507  2972.72  109.743   54.394   1.4294   54.464   1.0075 -0.6935883E-01 1.748804 
1 1 1   14   14    4 o   7.8395   0.9823   61.952   14.894   48.271   19.964   79.126   22.368   6.7989   1.5077   8.8800   1.2595 -2.081186 1.964547 
1 1 1   14   14    5 o   20.940   0.7149  439.550   29.930  426.111   42.333  452.981   42.320   20.619   1.0266   21.260   0.9953 -0.6416149 1.429842 
1 1 1   14   14    6 o   28.872   0.7501  838.500   43.157  767.834   61.663  906.354   60.423   27.671   1.1142   30.072   1.0047 -2.400370 1.500257 
1 1 1   14   14    7 o   33.174   0.7816  1103.64   51.828  1152.91   73.739  1055.55   72.860   33.907   1.0874   32.441   1.1230 1.466225 1.563143 
1 1 1   14   14    8 o   15.438   0.7625  242.204   23.112  293.492   32.563  190.132   32.810   17.112   0.9514   13.764   1.1918 3.347837 1.525033 
1 1 1   14   14    9 o   50.189   0.9678  2525.02   97.144   0.0000   0.0000  2525.02   97.144  ?   ?    50.189   0.9678      ?      ? 
1 1 1   14   14   10 o   56.407   1.0412  3190.82  117.462   0.0000   0.0000  3190.82  117.462  ?   ?    56.407   1.0412      ?      ? 
1 1 1   14   14   11 o   34.452   0.8186  1190.77   56.381  1153.14   78.570  1230.72   80.953   33.891   1.1592   35.013   1.1560 -1.121941 1.637102 
1 1 1   14   14   12 o   64.624   1.1584  4218.99  149.522  3959.48  210.955  4480.98  211.960   62.608   1.6847   66.640   1.5903 -4.031952 2.316792 
1 1 1   14   14   13 o   20.993   0.6747  449.703   26.065  461.955   31.479  422.986   46.486   21.471   0.7331   20.515   1.1330 0.9553852 1.349443 
1 1 1   14   14   14 o   4.5063   1.0424   19.433   12.569   31.745   14.658 -14.7586   24.427   5.5050   1.3432   3.5076   1.5944 1.997427 2.084757 
1 1 1   14   14   15 o   19.437   0.6976  386.390   25.457  400.665   31.366  358.836   43.576   19.988   0.7846   18.886   1.1537 1.102972 1.395214 
1 1 1   14   14   16 o   34.600   0.8253  1205.68   57.104  1213.33   80.384  1197.88   81.135   34.713   1.1579   34.487   1.1763 0.2255592 1.650553 
1 1 1   14   14   17 o   23.286   0.6642  547.503   28.910  537.883   50.681  552.143   35.198   23.112   1.0964   23.460   0.7502 -0.3473072 1.328488 
1 1 1   14   14   18 o   51.178   0.8607  2649.35   82.907  2626.01  143.658  2661.00  101.520   50.929   1.4104   51.428   0.9870 -0.4997940 1.721446 
1 1 1   14   14   19 o   23.884   0.6745  583.693   29.937  546.953   52.381  601.515   36.482   23.288   1.1246   24.480   0.7451 -1.192059 1.349099 
1 1 1   14   14   20 o   35.910   0.8336  1301.49   59.859  1324.50   84.458  1278.26   84.850   36.232   1.1655   35.587   1.1921 0.6453857 1.667220 
1 1 1   14   14   21 o   23.238   0.7710  544.785   35.828  534.956   50.721  554.574   50.616   23.027   1.1014   23.449   1.0793 -0.4225311 1.542005 
1 1 1   14   14   22 f   22.560   0.6603  500.912   28.588  473.100   35.297  553.944   48.741   21.691   0.8136   23.430   1.0401 -1.739309 1.320562 
1 1 1   14   14   23 o   28.314   0.6728  797.660   36.290  776.387   44.671  838.950   62.235   27.794   0.8036   28.834   1.0792 -1.040102 1.345530 
1 1 1   14   14   24 o   22.343   0.5485  501.998   24.505  494.041   34.866  509.765   34.449   22.167   0.7865   22.520   0.7649 -0.3533115 1.097048 
1 1 1   14   14   25 o   10.133   0.7313  104.051   14.752  100.839   21.746  106.788   20.078   9.9822   1.0892   10.284   0.9761 -0.3022327 1.462615 
1 1 1   14   14   26 o   7.1334   0.9657   53.394   13.404   46.016   19.482   60.027   18.472   6.5777   1.5125   7.6890   1.2012 -1.111351 1.931449 
1 1 1   14   14   27 o   36.681   0.6009  1356.57   44.035  1433.97   62.553  1280.54   62.001   37.725   0.8291   35.636   0.8699 2.088860 1.201704 
1 1 1   14   14   28 o   27.130   0.5528  741.138   29.996  732.755   42.313  749.606   42.529   26.975   0.7843   27.285   0.7794 -0.3096046 1.105673 
1 1 1   14   14   29 o   9.5911   0.7700   93.102   14.636   77.090   20.148  110.991   21.296   8.7111   1.1564   10.471   1.0169 -1.759944 1.539943 
1 1 1   14   14   30 o   17.062   0.6840  285.134   22.317  264.094   27.350  327.050   38.603   16.175   0.8454   17.949   1.0754 -1.773479 1.367911 
1 1 1   14   14   31 o   5.6422   1.2411   31.646   15.088   26.486   18.917   40.670   25.014   5.0971   1.6367   6.1872   1.8661 -1.090154 2.482136 
1 1 1   14   14   32 o   18.625   0.6907  344.914   24.613  328.628   30.332  376.314   42.116   18.029   0.8412   19.220   1.0956 -1.190960 1.381323 
1 1 1   14   14   33 o   11.582   0.8846  132.542   18.996  151.567   34.937  124.557   22.633   12.101   1.4435   11.064   1.0229 1.037449 1.769208 
1 1 1   14   14   34 o   13.192   0.8260  175.359   20.094  186.657   36.741  170.538   24.002   13.429   1.3680   12.955   0.9263 0.4736996 1.652093 
1 1 1   14   14   35 o   12.710   0.8773  166.085   19.962  169.596   37.918  164.739   23.479   12.707   1.4920   12.713   0.9234 -0.6294250E-02 1.754684 
1 1 1   14   14   36 o   12.666   0.8317  173.966   19.278  144.126   33.216  189.124   23.674   11.710   1.4183   13.622   0.8689 -1.912451 1.663321 
1 1 1   14   14   37 f   3.9740   1.1132   0.5821   13.763   27.856   23.460 -13.7300   16.994   5.2046   1.8241   2.7433   1.2765 2.461362 2.226420 
1 1 1   14   14   38 o   7.5173   1.0711   54.959   15.598   31.800   19.241   99.350   26.639   5.3634   1.6408   9.6713   1.3772 -4.307905 2.142200 
1 1 1   14   14   39 o   19.673   0.8055  396.409   31.695  396.409   31.695   0.0000   0.0000   19.673   0.8055  ?   ?       ?      ? 
1 1 1   14   14   40 o   9.4120   0.8597   91.453   16.183   91.453   16.183   0.0000   0.0000   9.4120   0.8597  ?   ?       ?      ? 
1 1 1   14   14   41 o   4.9533   1.3448   27.930   13.665   27.930   13.665   0.0000   0.0000   4.9533   1.3448  ?   ?       ?      ? 
1 1 1   14   14   42 o   3.5180   1.3357   11.158   12.959   11.158   12.959   0.0000   0.0000   3.5180   1.3357  ?   ?       ?      ? 
1 1 1   14   14   43 o   5.3121   1.3635   33.167   14.559   33.167   14.559   0.0000   0.0000   5.3121   1.3635  ?   ?       ?      ? 
1 1 1   14   14   44 o   5.5731   1.3791   37.215   15.288   37.215   15.288   0.0000   0.0000   5.5731   1.3791  ?   ?       ?      ? 
1 1 1   14   15    0 o   55.148   1.0067  3048.08  111.038   0.0000   0.0000  3048.08  111.038  ?   ?    55.148   1.0067      ?      ? 
1 1 1   14   15    1 o   33.144   0.7736  1099.97   51.283   0.0000   0.0000  1099.97   51.283  ?   ?    33.144   0.7736      ?      ? 
1 1 1   14   15    2 o   10.402   0.7170  102.552   14.147  127.097   25.230   91.297   17.085   11.258   1.1205   9.5464   0.8949 1.711550 1.434002 
1 1 1   14   15    3 o   46.183   0.7607  2072.28   66.890  2351.84  116.686  1935.45   81.635   48.416   1.2050   43.951   0.9287 4.465126 1.521387 
1 1 1   14   15    4 o   34.050   0.7846  1162.00   53.230  1304.33   76.627  1029.27   73.999   36.067   1.0623   32.032   1.1551 4.035683 1.569285 
1 1 1   14   15    5 o   9.4650   0.8773   89.750   16.578   87.125   22.665   92.771   24.312   9.3171   1.2163   9.6129   1.2645 -0.2957611 1.754548 
1 1 1   14   15    6 o   22.201   0.7147  494.883   31.680  463.252   44.953  526.095   44.654   21.493   1.0457   22.909   0.9746 -1.415691 1.429478 
1 1 1   14   15    7 o   38.051   0.8288  1455.26   62.974  1386.27   90.043  1521.30   88.106   37.163   1.2115   38.940   1.1313 -1.777245 1.657576 
1 1 1   14   15    8 o   21.372   0.7103  458.323   30.333  480.393   42.836  436.128   42.958   21.890   0.9784   20.855   1.0299 1.035719 1.420604 
1 1 1   14   15    9 o   13.361   0.8017  178.855   21.423   0.0000   0.0000  178.855   21.423  ?   ?    13.361   0.8017      ?      ? 
1 1 1   14   15   10 o   18.599   0.7348  346.550   27.332   0.0000   0.0000  346.550   27.332  ?   ?    18.599   0.7348      ?      ? 
1 1 1   14   15   11 o   13.802   1.2386  191.610   34.190   0.0000   0.0000  191.610   34.190  ?   ?    13.802   1.2386      ?      ? 
1 1 1   14   15   12 o   30.644   1.1356  943.930   69.601   0.0000   0.0000  943.930   69.601  ?   ?    30.644   1.1356      ?      ? 
1 1 1   14   15   13 f   7.6050   1.1770   60.343   16.986   59.289   21.497   62.094   27.715   7.5367   1.4789   7.6734   1.8314 -0.1366305 2.353996 
1 1 1   14   15   14 o   11.842   0.8597  138.542   20.144  115.235   26.605  169.855   30.838   10.695   1.2438   12.989   1.1871 -2.293874 1.719343 
1 1 1   14   15   15 o   27.088   0.7774  738.815   42.055  687.694   59.116  791.196   59.840   26.134   1.1310   28.042   1.0670 -1.908314 1.554857 
1 1 1   14   15   16 o   26.599   0.7759  712.556   41.251  679.664   58.066  746.074   58.615   25.975   1.1177   27.222   1.0766 -1.246611 1.551893 
1 1 1   14   15   17 o   21.571   0.6438  464.605   26.174  477.204   45.650  458.435   31.946   21.769   1.0485   21.373   0.7473 0.3958111 1.287589 
1 1 1   14   15   18 o   8.6221   0.7583   72.748   12.885   90.535   20.315   60.777   16.666   9.4784   1.0717   7.7659   1.0730 1.712466 1.516534 
1 1 1   14   15   19 o   4.1309   1.0544   13.052   10.935   20.702   18.074   8.6339   13.735   4.6962   1.6032   3.5655   1.3699 1.130655 2.108826 
1 1 1   14   15   20 o   32.315   0.5719  1048.98   36.953  1084.74   52.713  1014.42   51.818   32.858   0.8021   31.772   0.8155 1.085453 1.143862 
1 1 1   14   15   21 o   19.946   0.5556  400.839   22.110  379.450   31.797  420.863   30.766   19.425   0.8185   20.467   0.7516 -1.041513 1.111216 
1 1 1   14   15   22 o   28.087   0.5557  793.846   31.170  759.700   44.605  826.437   43.577   27.492   0.8112   28.683   0.7596 -1.191193 1.111369 
1 1 1   14   15   23 o   8.3274   0.8699   73.435   13.632   55.228   19.994   89.254   18.636   7.2469   1.4302   9.4078   0.9905 -2.160851 1.739719 
1 1 1   14   15   24 o   7.7356   0.8897   61.832   13.420   57.533   19.245   65.900   18.722   7.4080   1.3486   8.0632   1.1610 -0.6552124 1.779499 
1 1 1   14   15   25 o   10.422   0.7033  109.501   14.635  118.958   21.203  100.897   20.225   10.853   0.9769   9.9911   1.0122 0.8613920 1.406686 
1 1 1   14   15   26 o   6.0348   1.0599   39.535   13.017   27.322   19.216   49.893   17.697   5.1845   1.6480   6.8852   1.3333 -1.700730 2.119783 
1 1 1   14   15   27 f   6.9719   0.9995   51.287   13.595   45.100   20.241   56.373   18.350   6.4992   1.5739   7.4445   1.2325 -0.9452701 1.999034 
1 1 1   14   15   28 o   23.992   0.5493  580.246   26.318  542.394   37.198  618.182   37.239   23.202   0.8016   24.782   0.7514 -1.579275 1.098683 
1 1 1   14   15   29 o   13.270   0.6276  178.166   16.603  160.991   23.389  195.611   23.573   12.619   0.9268   13.922   0.8466 -1.303377 1.255255 
1 1 1   14   15   30 f   17.937   0.6817  317.498   23.390  298.964   28.752  353.756   40.216   17.210   0.8353   18.663   1.0774 -1.453318 1.363306 
1 1 1   14   15   31 o   12.665   0.7766  159.694   18.938  150.505   23.484  176.781   32.025   12.182   0.9639   13.148   1.2179 -0.9659405 1.553159 
1 1 1   14   15   32 o   10.944   0.8625  121.174   18.184  117.237   22.680  128.258   30.425   10.731   1.0568   11.158   1.3634 -0.4272318 1.724988 
1 1 1   14   15   33 o   7.0153   1.1358   66.312   16.884   5.6969   32.944   87.904   19.662   4.7483   2.0095   9.2824   1.0591 -4.534009 2.271550 
1 1 1   14   15   34 o   11.544   0.9238  138.192   19.018  137.724   36.112  138.371   22.371   11.438   1.5786   11.650   0.9601 -0.2120800 1.847642 
1 1 1   14   15   35 o   10.099   0.7719  105.618   15.482   97.194   22.645  113.011   21.215   9.6982   1.1675   10.500   1.0102 -0.8021145 1.543869 
1 1 1   14   15   36 o   15.061   0.5985  231.443   18.005  217.443   25.409  245.561   25.516   14.595   0.8705   15.528   0.8216 -0.9322224 1.196987 
1 1 1   14   15   37 o   5.1071   1.2142   23.928   14.298   15.156   17.519   41.423   24.742   4.1596   1.5588   6.0547   1.8620 -1.895089 2.428381 
1 1 1   14   15   38 o   8.3178   1.2196   72.813   20.288   72.813   20.288   0.0000   0.0000   8.3178   1.2196  ?   ?       ?      ? 
1 1 1   14   15   39 o   7.1571   1.3382   56.363   18.451   56.363   18.451   0.0000   0.0000   7.1571   1.3382  ?   ?       ?      ? 
1 1 1   14   15   40 o   8.5399   0.9408   76.174   16.068   76.174   16.068   0.0000   0.0000   8.5399   0.9408  ?   ?       ?      ? 
1 1 1   14   15   41 o   6.4221   1.1968   45.767   14.806   45.767   14.806   0.0000   0.0000   6.4221   1.1968  ?   ?       ?      ? 
1 1 1   14   15   42 o   2.9157   1.2476   2.0238   12.943   2.0238   12.943   0.0000   0.0000   2.9157   1.2476  ?   ?       ?      ? 
1 1 1   14   15   43 o   4.3100   1.0830   21.799   12.266   27.857   14.401   5.7932   23.409   4.8371   1.4052   3.7830   1.6483 1.054085 2.165991 
1 1 1   14   15   44 o   4.0290   1.1086   13.713   11.825   7.5916   13.924   29.551   22.398   3.2497   1.3351   4.8083   1.7701 -1.558592 2.217134 
1 1 1   14   16    0 o   28.236   0.7291  798.309   41.173   0.0000   0.0000  798.309   41.173  ?   ?    28.236   0.7291      ?      ? 
1 1 1   14   16    1 o   39.457   0.8287  1559.52   65.398   0.0000   0.0000  1559.52   65.398  ?   ?    39.457   0.8287      ?      ? 
1 1 1   14   16    2 o   9.4881   0.8443   90.187   16.021   0.0000   0.0000   90.187   16.021  ?   ?    9.4881   0.8443      ?      ? 
1 1 1   14   16    3 o   30.677   0.7521  942.469   46.142   0.0000   0.0000  942.469   46.142  ?   ?    30.677   0.7521      ?      ? 
1 1 1   14   16    4 o   10.629   1.1651  113.375   24.768   0.0000   0.0000  113.375   24.768  ?   ?    10.629   1.1651      ?      ? 
1 1 1   14   16    5 o   41.529   1.1968  1731.15   99.403   0.0000   0.0000  1731.15   99.403  ?   ?    41.529   1.1968      ?      ? 
1 1 1   14   16    6 o   41.986   1.2052  1769.97  101.207   0.0000   0.0000  1769.97  101.207  ?   ?    41.986   1.2052      ?      ? 
1 1 1   14   16    7 o   34.757   0.7948  1211.82   55.227  1249.32   79.539  1176.90   76.741   35.276   1.1274   34.239   1.1207 1.036873 1.589614 
1 1 1   14   16    8 o   26.322   0.7342  694.178   38.654   0.0000   0.0000  694.178   38.654  ?   ?    26.322   0.7342      ?      ? 
1 1 1   14   16    9 f   32.332   0.7805  1047.79   50.468   0.0000   0.0000  1047.79   50.468  ?   ?    32.332   0.7805      ?      ? 
1 1 1   14   16   10 o   25.130   1.0486  634.297   52.700   0.0000   0.0000  634.297   52.700  ?   ?    25.130   1.0486      ?      ? 
1 1 1   14   16   11 o   21.317   1.0811  456.659   46.092   0.0000   0.0000  456.659   46.092  ?   ?    21.317   1.0811      ?      ? 
1 1 1   14   16   12 o   10.828   0.8981  114.643   19.151   93.405   24.844  145.744   30.064   9.6277   1.2902   12.029   1.2496 -2.401447 1.796171 
1 1 1   14   16   13 o   12.406   0.8289  152.933   20.429  135.563   27.114  175.740   31.070   11.603   1.1684   13.210   1.1760 -1.607328 1.657773 
1 1 1   14   16   14 o   20.888   0.6446  425.288   25.598  398.671   31.211  479.989   44.742   19.932   0.7829   21.844   1.0241 -1.911821 1.289107 
1 1 1   14   16   15 o   19.591   0.6744  380.986   25.025  370.982   30.610  401.148   43.455   19.224   0.7961   19.957   1.0887 -0.7331562 1.348751 
1 1 1   14   16   16 o   26.201   0.7028  719.112   34.037  773.779   41.869  612.582   58.448   27.765   0.7540   24.637   1.1862 3.128242 1.405543 
1 1 1   14   16   17 o   21.948   0.5377  484.517   23.541  468.105   34.195  499.304   32.458   21.590   0.7919   22.306   0.7276 -0.7151546 1.075391 
1 1 1   14   16   18 o   12.010   0.6220  144.466   14.877  150.370   22.258  139.698   20.002   12.229   0.9101   11.791   0.8482 0.4376688 1.244041 
1 1 1   14   16   19 o   29.998   0.5570  904.041   33.412  907.230   47.843  901.005   46.682   30.049   0.7961   29.948   0.7794 0.1003113 1.114091 
1 1 1   14   16   20 o   22.213   0.5486  495.946   24.366  495.193   34.826  496.668   34.103   22.196   0.7845   22.231   0.7670 -0.3555489E-01 1.097168 
1 1 1   14   16   21 o   5.1581   1.0911   26.483   12.218   35.068   18.518   19.866   16.259   5.7713   1.5649   4.5450   1.5208 1.226377 2.182149 
1 1 1   14   16   22 o   21.813   0.5485  479.431   23.870  454.352   34.360  502.822   33.184   21.256   0.8083   22.371   0.7417 -1.114964 1.096990 
1 1 1   14   16   23 o   37.197   0.5985  1393.61   44.521  1401.17   63.101  1386.11   62.825   37.298   0.8459   37.097   0.8468 0.2011871 1.196910 
1 1 1   14   16   24 o   8.3995   0.8533   74.451   13.569   58.430   19.966   88.202   18.496   7.4552   1.3902   9.3438   0.9898 -1.888601 1.706535 
1 1 1   14   16   25 o   7.0806   0.9722   51.205   13.408   68.925   20.247   37.365   17.893   8.2342   1.2294   5.9270   1.5063 2.307197 1.944341 
1 1 1   14   16   26 o   22.149   0.5554  494.132   24.581  490.462   35.464  497.524   34.102   22.066   0.8036   22.232   0.7670 -0.1654263 1.110853 
1 1 1   14   16   27 o   5.0802   1.1145   26.554   12.903   17.062   19.347   34.159   17.316   4.4906   1.6463   5.6698   1.5028 -1.179255 2.229061 
1 1 1   14   16   28 o   8.5759   0.8166   74.898   13.983   71.827   20.062   77.799   19.499   8.3998   1.1942   8.7521   1.1140 -0.3522997 1.633122 
1 1 1   14   16   29 o   12.478   0.7683  153.342   18.532  140.707   23.016  176.636   31.251   11.787   0.9763   13.168   1.1866 -1.380182 1.536654 
1 1 1   14   16   30 o   14.443   0.7268  206.858   20.170  194.747   24.936  229.779   34.306   13.872   0.8988   15.014   1.1425 -1.141369 1.453648 
1 1 1   14   16   31 o   6.9006   1.1681   53.494   15.674   60.053   19.666   42.071   25.952   7.5346   1.3548   6.2665   1.9032 1.268109 2.336147 
1 1 1   14   16   32 o   5.4298   1.3173   28.674   16.019   29.299   30.702   28.441   18.778   5.6479   2.0734   5.2117   1.6254 0.4361968 2.634537 
1 1 1   14   16   33 o   10.859   0.9212  115.200   18.006  137.697   35.154  107.198   20.965   11.471   1.5323   10.248   1.0229 1.222753 1.842350 
1 1 1   14   16   34 o   5.8518   1.3156   33.351   15.675   47.281   30.884   28.517   18.193   6.5362   2.0905   5.1674   1.5979 1.368788 2.631230 
1 1 1   14   16   35 o   10.292   0.9022  104.623   18.074   81.834   22.788  143.267   29.674   8.8567   1.2865   11.727   1.2652 -2.869951 1.804408 
1 1 1   14   16   36 f   8.8147   0.9179   79.709   16.183   79.709   16.183   0.0000   0.0000   8.8147   0.9179  ?   ?       ?      ? 
1 1 1   14   16   37 o   15.280   0.8593  239.260   26.260  239.260   26.260   0.0000   0.0000   15.280   0.8593  ?   ?       ?      ? 
1 1 1   14   16   38 o   2.7027   1.2581 -12.9007   16.532 -12.9007   16.532   0.0000   0.0000   2.7027   1.2581  ?   ?       ?      ? 
1 1 1   14   16   39 f   8.7303   1.1597   80.864   20.250   80.864   20.250   0.0000   0.0000   8.7303   1.1597  ?   ?       ?      ? 
1 1 1   14   16   40 o   4.5980   1.3838   23.964   13.767   23.964   13.767   0.0000   0.0000   4.5980   1.3838  ?   ?       ?      ? 
1 1 1   14   16   41 o   2.5415   1.1536  -5.2906   12.728  -5.2906   12.728   0.0000   0.0000   2.5415   1.1536  ?   ?       ?      ? 
1 1 1   14   16   42 o   3.2617   1.3082   7.9879   13.000   7.9879   13.000   0.0000   0.0000   3.2617   1.3082  ?   ?       ?      ? 
1 1 1   14   16   43 o   4.2137   1.0812   20.838   12.048   25.809   14.124   7.5623   23.085   4.6328   1.4034   3.7947   1.6452 0.8381093 2.162414 
1 1 1   14   17    0 o   3.9476   0.9931   13.816   9.6692   5.2321   18.159   17.213   11.423   3.7580   1.5321   4.1371   1.2640 -0.3790929 1.986225 
1 1 1   14   17    1 o   66.428   0.9895  4380.96  124.527  4608.00  216.124  4268.12  152.359   67.647   1.5974   65.209   1.1682 2.437508 1.979037 
1 1 1   14   17    2 o   58.547   0.8993  3397.76   99.655  3584.03  173.407  3305.91  121.772   59.689   1.4526   57.406   1.0606 2.282894 1.798606 
1 1 1   14   17    3 o   45.354   0.7724  2030.76   66.247  2166.80  115.782  1964.55   80.775   46.440   1.2466   44.268   0.9123 2.172440 1.544776 
1 1 1   14   17    4 o   68.080   1.6568  4676.66  225.596   0.0000   0.0000  4676.66  225.596  ?   ?    68.080   1.6568      ?      ? 
1 1 1   14   17    5 o   17.675   0.9709  313.463   34.321   0.0000   0.0000  313.463   34.321  ?   ?    17.675   0.9709      ?      ? 
1 1 1   14   17    6 o   17.119   0.9963  294.184   34.112   0.0000   0.0000  294.184   34.112  ?   ?    17.119   0.9963      ?      ? 
1 1 1   14   17    7 o   24.758   1.0039  615.389   49.707   0.0000   0.0000  615.389   49.707  ?   ?    24.758   1.0039      ?      ? 
1 1 1   14   17    8 o   16.063   0.7263  258.571   23.334   0.0000   0.0000  258.571   23.334  ?   ?    16.063   0.7263      ?      ? 
1 1 1   14   17    9 o   20.101   0.7184  404.960   28.880   0.0000   0.0000  404.960   28.880  ?   ?    20.101   0.7184      ?      ? 
1 1 1   14   17   10 o   30.500   1.1006  935.454   67.139   0.0000   0.0000  935.454   67.139  ?   ?    30.500   1.1006      ?      ? 
1 1 1   14   17   11 o   14.311   0.8200  205.905   23.451  199.168   32.390  213.328   33.998   14.066   1.1514   14.556   1.1679 -0.4900131 1.640000 
1 1 1   14   17   12 o   12.594   0.8694  160.021   21.865  161.534   30.169  158.348   31.733   12.660   1.1915   12.528   1.2665 0.1318254 1.738853 
1 1 1   14   17   13 o   37.478   0.7128  1376.24   50.760  1301.17   61.943  1529.69   88.564   35.993   0.8605   38.963   1.1365 -2.969673 1.425519 
1 1 1   14   17   14 o   17.744   0.6752  317.409   22.553  318.916   27.618  314.391   39.074   17.824   0.7747   17.663   1.1061 0.1615791 1.350424 
1 1 1   14   17   15 o   34.952   0.7105  1224.08   47.000  1212.02   57.659  1247.97   81.135   34.734   0.8300   35.170   1.1535 -0.4359055 1.421074 
1 1 1   14   17   16 o   24.426   0.6620  594.114   30.665  581.744   37.605  618.664   52.979   24.071   0.7811   24.780   1.0690 -0.7088737 1.323974 
1 1 1   14   17   17 o   19.791   0.5467  393.802   21.608  380.052   31.042  406.725   30.096   19.452   0.7979   20.129   0.7476 -0.6763897 1.093397 
1 1 1   14   17   18 o   14.759   0.5745  220.917   16.758  203.580   25.104  234.852   22.507   14.225   0.8824   15.293   0.7359 -1.067623 1.148965 
1 1 1   14   17   19 o   28.882   0.5531  838.297   31.939  845.965   45.803  831.040   44.559   29.009   0.7895   28.755   0.7748 0.2542820 1.106147 
1 1 1   14   17   20 o   21.166   0.5472  451.375   23.094  421.462   33.145  479.598   32.196   20.478   0.8093   21.854   0.7366 -1.376200 1.094343 
1 1 1   14   17   21 o   34.883   0.5850  1224.43   40.807  1212.92   58.065  1235.67   57.359   34.719   0.8362   35.048   0.8183 -0.3286400 1.169998 
1 1 1   14   17   22 o   24.135   0.5475  586.464   26.409  572.033   37.809  600.211   36.903   23.842   0.7929   24.429   0.7553 -0.5872822 1.095091 
1 1 1   14   17   23 o   18.710   0.5558  352.089   20.786  369.863   29.791  335.228   29.016   19.171   0.7770   18.249   0.7950 0.9223690 1.111620 
1 1 1   14   17   24 o   14.361   0.6036  207.035   17.302  223.243   25.436  193.077   23.604   14.882   0.8546   13.840   0.8527 1.041698 1.207247 
1 1 1   14   17   25 o   18.260   0.5655  336.063   20.633  328.727   29.605  342.994   28.773   18.063   0.8195   18.457   0.7795 -0.3943882 1.130981 
1 1 1   14   17   26 o   12.531   0.6534  158.653   16.313  157.623   24.100  159.524   22.162   12.487   0.9650   12.574   0.8813 -0.8623886E-01 1.306849 
1 1 1   14   17   27 o   11.588   0.6716  135.815   15.543  135.415   22.580  136.175   21.427   11.568   0.9759   11.608   0.9229 -0.3957081E-01 1.343235 
1 1 1   14   17   28 o   16.228   0.5769  265.636   18.722  259.131   26.291  272.327   26.666   16.026   0.8202   16.431   0.8115 -0.4045334 1.153806 
1 1 1   14   17   29 o   12.946   0.8823  162.314   19.933  153.481   22.851  190.422   40.763   12.312   0.9280   13.579   1.5009 -1.267015 1.764667 
1 1 1   14   17   30 o   14.882   0.8286  201.717   21.573  178.971   24.525  279.509   45.355   13.289   0.9227   16.475   1.3765 -3.185435 1.657180 
1 1 1   14   17   31 o   23.054   0.6730  529.600   29.483  508.348   36.096  572.194   51.102   22.422   0.8049   23.685   1.0788 -1.262812 1.345995 
1 1 1   14   17   32 o   26.901   0.8086  741.573   43.446  745.103   63.136  738.398   59.878   26.946   1.1715   26.857   1.1148 0.8903122E-01 1.617168 
1 1 1   14   17   33 o   14.812   0.9041  227.332   26.670  230.856   39.690  224.431   36.013   14.894   1.3324   14.731   1.2223 0.1630211 1.808175 
1 1 1   14   17   34 o   8.2908   1.3168   75.447   21.304   97.340   32.549   59.039   28.178   9.3601   1.8041   7.2215   1.9185 2.138585 2.633520 
1 1 1   14   17   35 o   8.0690   1.0522   81.488   14.235   94.960   16.862   48.074   26.557   9.6369   0.8749   6.5011   1.9138 3.135806 2.104331 
1 1 1   14   17   36 o   3.0437   1.2923   1.5454   13.695   1.5454   13.695   0.0000   0.0000   3.0437   1.2923  ?   ?       ?      ? 
1 1 1   14   17   37 o   4.6576   1.1843   19.253   13.856   11.968   17.392   31.910   22.925   3.9305   1.5329   5.3847   1.8058 -1.454200 2.368684 
1 1 1   14   17   38 o   15.903   0.7319  268.130   21.885  276.359   27.029  252.466   37.292   16.389   0.8246   15.418   1.2094 0.9714432 1.463751 
1 1 1   14   17   39 o   4.2927   1.1373   17.927   13.801   25.596   17.135   3.7615   23.288   4.7605   1.5599   3.8250   1.6553 0.9355180 2.274525 
1 1 1   14   17   40 o   4.4111   1.3890   21.929   13.676   21.929   13.676   0.0000   0.0000   4.4111   1.3890  ?   ?       ?      ? 
1 1 1   14   17   41 o   7.7699   0.9726   64.326   15.114   64.326   15.114   0.0000   0.0000   7.7699   0.9726  ?   ?       ?      ? 
1 1 1   14   17   42 o   5.4087   1.3488   34.595   14.541   34.595   14.541   0.0000   0.0000   5.4087   1.3488  ?   ?       ?      ? 
1 1 1   14   17   43 o   6.0226   1.0193   52.107   12.753   63.345   14.917   21.589   24.583   7.6307   0.9775   4.4145   1.7890 3.216269 2.038592 
1 1 1   14   18    0 o   49.014   0.8164  2416.12   75.202  2409.17  130.940  2419.55   91.863   48.920   1.3383   49.109   0.9353 -0.1888123 1.632755 
1 1 1   14   18    1 o   30.217   0.6453  909.998   36.630  933.271   64.284  898.808   44.574   30.485   1.0544   29.949   0.7442 0.5364742 1.290533 
1 1 1   14   18    2 o   50.403   0.8124  2506.91   77.569  2697.19  135.319  2413.79   94.667   51.763   1.3071   49.042   0.9652 2.721531 1.624816 
1 1 1   14   18    3 o   43.131   0.7455  1836.21   60.736  1965.71  106.464  1773.73   73.951   44.211   1.2041   42.052   0.8793 2.158749 1.490934 
1 1 1   14   18    4 o   44.312   0.8828  1973.56   78.196  2050.26  112.858  1902.74  108.445   45.139   1.2501   43.485   1.2469 1.653606 1.765675 
1 1 1   14   18    5 o   29.502   0.7461  873.365   43.970  893.960   64.013  854.967   60.503   29.829   1.0730   29.175   1.0369 0.6532288 1.492139 
1 1 1   14   18    6 o   34.314   0.7879  1181.84   54.027  1245.84   78.128  1123.19   74.794   35.204   1.1097   33.424   1.1188 1.779282 1.575804 
1 1 1   14   18    7 o   41.656   0.8598  1744.35   71.499  1898.59  103.079  1601.34   99.260   43.435   1.1866   39.877   1.2446 3.557442 1.719568 
1 1 1   14   18    8 o   23.368   0.7182  547.410   33.567   0.0000   0.0000  547.410   33.567  ?   ?    23.368   0.7182      ?      ? 
1 1 1   14   18    9 o   21.959   0.7153  483.460   31.412   0.0000   0.0000  483.460   31.412  ?   ?    21.959   0.7153      ?      ? 
1 1 1   14   18   10 o   11.370   1.1409  130.216   25.944   0.0000   0.0000  130.216   25.944  ?   ?    11.370   1.1409      ?      ? 
1 1 1   14   18   11 f   15.026   0.8019  228.730   23.966  249.395   33.328  206.601   34.487   15.740   1.0587   14.312   1.2048 1.427843 1.603845 
1 1 1   14   18   12 f   16.617   0.7787  278.972   25.681  237.000   35.956  322.682   36.693   15.329   1.1728   17.905   1.0247 -2.575645 1.557396 
1 1 1   14   18   13 o   16.590   0.7832  277.387   25.974  274.420   36.057  280.588   37.448   16.500   1.0926   16.681   1.1225 -0.1807556 1.566473 
1 1 1   14   18   14 o   18.021   0.7774  327.440   27.849  281.562   38.728  376.563   40.075   16.705   1.1592   19.336   1.0363 -2.630974 1.554845 
1 1 1   14   18   15 o   18.814   0.7836  355.803   29.432  386.412   42.847  328.458   40.498   19.580   1.0942   18.048   1.1219 1.531567 1.567157 
1 1 1   14   18   16 o   36.072   0.8458  1317.80   60.871  1226.29   86.774  1406.47   85.412   34.821   1.2460   37.324   1.1442 -2.503471 1.691669 
1 1 1   14   18   17 o   12.192   0.8334  158.642   17.652  133.098   33.414  168.531   20.790   11.437   1.4608   12.948   0.8028 -1.510760 1.666865 
1 1 1   14   18   18 o   55.307   0.7341  3086.16   81.194  3082.07  115.233  3090.20  114.424   55.269   1.0425   55.346   1.0337 -0.7688522E-01 1.468103 
1 1 1   14   18   19 o   15.150   0.5730  231.639   17.220  222.646   25.778  238.886   23.141   14.878   0.8663   15.422   0.7503 -0.5443068 1.146036 
1 1 1   14   18   20 o   16.208   0.5713  264.118   18.507  269.295   26.751  259.365   25.630   16.359   0.8176   16.057   0.7981 0.3020782 1.142571 
1 1 1   14   18   21 o   25.218   0.5485  640.702   27.624  608.927   39.398  671.429   38.743   24.597   0.8009   25.839   0.7497 -1.241823 1.097024 
1 1 1   14   18   22 o   10.729   0.6848  116.217   14.661  127.178   21.018  105.829   20.461   11.225   0.9362   10.233   0.9997 0.9920101 1.369629 
1 1 1   14   18   23 o   15.779   0.5826  251.316   18.342  242.357   26.580  259.463   25.345   15.505   0.8571   16.053   0.7894 -0.5476351 1.165245 
1 1 1   14   18   24 o   10.740   0.8869  122.981   17.591  134.460   21.765  101.359   29.873   11.538   0.9432   9.9422   1.5023 1.595844 1.773860 
1 1 1   14   18   25 o   4.8801   1.1207   21.694   14.005   37.925   18.995   2.3632   20.730   5.9658   1.5705   3.7944   1.5993 2.171402 2.241480 
1 1 1   14   18   26 o   13.721   0.6733  189.572   18.348  160.367   25.120  222.967   26.862   12.586   0.9979   14.857   0.9040 -2.270835 1.346527 
1 1 1   14   18   27 o   13.575   0.6649  185.665   18.015  173.292   24.557  200.084   26.510   13.088   0.9382   14.062   0.9426 -0.9746351 1.329889 
1 1 1   14   18   28 o   4.2251   1.0274   9.4426   14.158   33.138   17.235 -39.7285   24.828   5.5724   1.5092   2.8777   1.3944 2.694719 2.054777 
1 1 1   14   18   29 o   13.471   0.8907  183.723   23.998  183.723   23.998   0.0000   0.0000   13.471   0.8907  ?   ?       ?      ? 
1 1 1   14   18   30 o   6.0638   1.4878   39.600   17.907   39.600   17.907   0.0000   0.0000   6.0638   1.4878  ?   ?       ?      ? 
1 1 1   14   18   31 o   8.9842   1.1814   82.820   21.228   82.820   21.228   0.0000   0.0000   8.9842   1.1814  ?   ?       ?      ? 
1 1 1   14   18   32 o   8.4689   1.3110   82.822   21.871   56.969   34.000  101.071   28.566   7.1131   2.1820   9.8247   1.4538 -2.711617 2.621928 
1 1 1   14   18   33 o   16.645   0.7587  288.805   22.981  275.455   41.780  294.596   27.517   16.265   1.2844   17.025   0.8081 -0.7604504 1.517444 
1 1 1   14   18   34 o   11.132   0.6270  128.409   13.615  135.967   17.752  117.612   21.218   11.565   0.7675   10.698   0.9917 0.8671083 1.253992 
1 1 1   14   18   35 o   4.9217   1.1571   26.365   13.067   30.328   15.316   15.769   25.046   5.2490   1.4232   4.5943   1.8248 0.6546879 2.314152 
1 1 1   14   18   36 o   3.9978   1.0679  -0.2349   11.768 -12.4371   13.664   34.811   23.157   2.4117   1.1296   5.5839   1.8127 -3.172136 2.135801 
1 1 1   14   18   37 o   11.376   0.7896  129.604   17.380  112.357   21.513  162.012   29.490   10.376   1.0367   12.376   1.1914 -2.000642 1.579296 
1 1 1   14   18   38 o   4.1440   1.1421   12.026   13.642   3.7541   17.376   25.320   22.027   3.4284   1.4556   4.8595   1.7604 -1.431060 2.284276 
1 1 1   14   18   39 o   5.6675   1.1897   38.366   14.163   38.418   17.717   38.276   23.576   5.7222   1.5217   5.6127   1.8293 0.1095476 2.379498 
1 1 1   14   18   40 o   4.0198   1.3726   17.606   13.248   17.606   13.248   0.0000   0.0000   4.0198   1.3726  ?   ?       ?      ? 
1 1 1   14   18   41 o   2.3304   1.0887  -9.4487   12.558  -9.4487   12.558   0.0000   0.0000   2.3304   1.0887  ?   ?       ?      ? 
1 1 1   14   18   42 o   7.0919   1.0622   55.346   15.066   55.346   15.066   0.0000   0.0000   7.0919   1.0622  ?   ?       ?      ? 
1 1 1   14   19    0 o   23.905   0.5990  563.138   26.994  603.148   47.519  544.075   32.801   24.510   0.9694   23.301   0.7038 1.209229 1.197957 
1 1 1   14   19    1 o   52.033   0.8379  2706.02   82.210  2777.28  143.217  2671.00  100.399   52.489   1.3642   51.576   0.9733 0.9129906 1.675856 
1 1 1   14   19    2 o   24.697   0.6033  591.969   28.138  671.766   49.941  554.856   34.059   25.865   0.9654   23.528   0.7238 2.337118 1.206592 
1 1 1   14   19    3 o   13.583   0.7425  185.672   20.068  182.827   29.792  188.035   27.153   13.484   1.1047   13.682   0.9923 -0.1979723 1.484943 
1 1 1   14   19    4 o   23.544   0.7058  554.580   33.153  590.189   49.042  524.610   44.991   24.235   1.0118   22.852   0.9844 1.383163 1.411642 
1 1 1   14   19    5 o   26.792   0.7244  720.473   38.749  738.947   56.750  704.338   53.036   27.110   1.0467   26.474   1.0017 0.6364708 1.448740 
1 1 1   14   19    6 o   10.969   0.8139  119.694   17.717  142.827   26.596  101.238   23.756   11.912   1.1163   10.025   1.1848 1.887291 1.627867 
1 1 1   14   19    7 o   32.050   0.7743  1034.40   49.555  1027.09   71.957  1041.00   68.345   31.936   1.1266   32.164   1.0624 -0.2280426 1.548524 
1 1 1   14   19    8 o   2.7097   1.1723  -1.5223   11.672   0.0000   0.0000  -1.5223   11.672  ?   ?    2.7097   1.1723      ?      ? 
1 1 1   14   19    9 o   20.034   0.7048  402.581   28.239   0.0000   0.0000  402.581   28.239  ?   ?    20.034   0.7048      ?      ? 
1 1 1   14   19   10 o   29.983   1.1122  906.042   66.696   0.0000   0.0000  906.042   66.696  ?   ?    29.983   1.1122      ?      ? 
1 1 1   14   19   11 o   20.413   0.7670  420.016   31.165  367.720   43.415  475.614   44.765   19.094   1.1369   21.731   1.0299 -2.637945 1.534062 
1 1 1   14   19   12 o   12.967   0.7061  161.680   17.291  147.804   20.851  192.226   30.937   12.128   0.8596   13.807   1.1204 -1.679260 1.412160 
1 1 1   14   19   13 o   39.391   0.7419  1554.35   55.204  1537.11   67.575  1588.93   95.717   39.110   0.8639   39.671   1.2064 -0.5615807 1.483801 
1 1 1   14   19   14 o   22.931   0.6443  519.050   27.995  499.190   34.169  559.612   48.830   22.296   0.7662   23.566   1.0360 -1.270229 1.288596 
1 1 1   14   19   15 o   24.808   0.6600  616.518   31.063  609.726   38.193  629.790   53.388   24.634   0.7752   24.983   1.0685 -0.3488102 1.320089 
1 1 1   14   19   16 o   10.505   1.0124  112.734   21.101  107.959   31.499  116.622   28.419   10.289   1.5307   10.720   1.3255 -0.4308872 2.024866 
1 1 1   14   19   17 o   27.514   0.6616  747.098   34.065  804.880   60.897  720.782   41.097   28.243   1.0781   26.786   0.7671 1.456696 1.323179 
1 1 1   14   19   18 o   9.9169   0.8671   95.606   15.561  108.973   29.880   90.632   18.228   10.350   1.4435   9.4838   0.9610 0.8660889 1.734136 
1 1 1   14   19   19 o   31.810   0.7139  1031.94   42.054  995.546   74.601  1048.89   50.915   31.333   1.1905   32.287   0.7885 -0.9542179 1.427891 
1 1 1   14   19   20 o   20.971   0.6891  449.134   26.592  430.856   47.643  457.405   32.048   20.617   1.1554   21.326   0.7514 -0.7086582 1.378279 
1 1 1   14   19   21 o   37.693   0.7620  1462.81   53.445  1369.89   93.168  1508.38   65.248   36.696   1.2694   38.691   0.8432 -1.994328 1.523966 
1 1 1   14   19   22 o   16.662   0.8352  281.035   27.761  293.316   41.053  270.686   37.684   16.990   1.2081   16.333   1.1536 0.6571560 1.670434 
1 1 1   14   19   23 o   24.721   0.7829  620.046   38.666  608.974   55.682  630.357   53.734   24.499   1.1364   24.944   1.0771 -0.4446869 1.565776 
1 1 1   14   19   24 o   13.188   0.9119  177.073   24.004  180.740   35.238  173.898   32.787   13.309   1.3239   13.068   1.2545 0.2409716 1.823853 
1 1 1   14   19   25 o   17.334   0.7043  305.994   23.242  310.227   28.880  298.213   39.157   17.539   0.8233   17.129   1.1430 0.4098549 1.408658 
1 1 1   14   19   26 o   5.0515   1.1785   24.855   15.618   39.564   19.202  -3.9013   26.848   6.0784   1.5689   4.0246   1.7591 2.053726 2.357061 
1 1 1   14   19   27 o   6.8029   1.1939   49.092   15.541   47.382   19.098   52.443   26.739   6.6574   1.4733   6.9484   1.8790 -0.2910037 2.387717 
1 1 1   14   19   28 f   13.301   0.8866  179.093   23.586  179.093   23.586   0.0000   0.0000   13.301   0.8866  ?   ?       ?      ? 
1 1 1   14   19   29 o   18.426   1.1361  346.917   41.868  346.917   41.868   0.0000   0.0000   18.426   1.1361  ?   ?       ?      ? 
1 1 1   14   19   30 f   5.0185   1.3627   16.398   15.545   12.971   17.173   31.941   36.569   4.0628   1.5388   5.9741   2.2495 -1.911218 2.725458 
1 1 1   14   19   31 o   8.6040   1.1271   76.201   18.079   96.858   30.693   65.228   22.371   9.4336   1.6888   7.7744   1.4930 1.659199 2.254170 
1 1 1   14   19   32 o   23.702   0.7103  572.619   31.629  584.956   55.317  566.627   38.552   23.792   1.1625   23.611   0.8164 0.1818981 1.420540 
1 1 1   14   19   33 o   5.2531   1.3104   29.124   17.248   37.189   19.490  -0.0006   37.039   5.8003   1.6186   4.7059   2.0613 1.094394 2.620820 
1 1 1   14   19   34 o   3.5884   1.0350   3.6974   13.096   16.464   15.299 -31.3076   25.333   4.1368   1.4709   3.0399   1.4565 1.096854 2.069972 
1 1 1   14   19   35 o   11.345   0.7901  133.395   15.936  132.377   18.676  136.120   30.557   11.374   0.8210   11.316   1.3502 0.5762577E-01 1.580186 
1 1 1   14   19   36 o   10.348   0.7802  108.632   14.306  104.601   16.620  120.158   28.103   10.094   0.8233   10.601   1.3254 -0.5076590 1.560315 
1 1 1   14   19   37 o   4.5122   1.1812   20.443   14.171   24.562   17.628   12.917   23.827   4.7309   1.5835   4.2936   1.7532 0.4373269 2.362471 
1 1 1   14   19   38 o   6.7354   1.0184   46.521   14.355   18.687   18.225   92.006   23.299   4.2893   1.5933   9.1814   1.2688 -4.892065 2.036801 
1 1 1   14   19   39 o   5.2359   1.1762   33.116   13.768   35.631   17.214   28.652   22.938   5.4905   1.5172   4.9814   1.7977 0.5090265 2.352360 
1 1 1   14   19   40 o   2.4824   1.1306  -5.2629   12.363  -5.2629   12.363   0.0000   0.0000   2.4824   1.1306  ?   ?       ?      ? 
1 1 1   14   19   41 o   6.2476   1.1816   44.576   14.223   44.576   14.223   0.0000   0.0000   6.2476   1.1816  ?   ?       ?      ? 
1 1 1   14   20    0 o   16.848   0.6091  288.068   18.936  276.798   33.796  293.225   22.861   16.592   1.0184   17.104   0.6683 -0.5115910 1.218111 
1 1 1   14   20    1 o   21.839   0.6014  475.737   24.510  487.321   43.556  470.370   29.650   22.018   0.9891   21.661   0.6844 0.3570290 1.202812 
1 1 1   14   20    2 o   12.233   0.6539  148.219   14.636  155.574   27.102  145.191   17.390   12.433   1.0900   12.032   0.7227 0.4003029 1.307768 
1 1 1   14   20    3 o   22.708   0.6965  518.807   31.494  514.474   46.653  522.434   42.688   22.615   1.0315   22.801   0.9361 -0.1862164 1.392922 
1 1 1   14   20    4 o   11.133   0.7944  124.222   17.472  128.772   27.112  120.991   22.849   11.301   1.1995   10.965   1.0419 0.3356819 1.588826 
1 1 1   14   20    5 o   3.6218   1.0467   2.2861   12.051   12.592   19.201  -4.4126   15.480   4.2404   1.6220   3.0033   1.3235 1.237151 2.093494 
1 1 1   14   20    6 o   18.136   0.7087  330.054   25.587  339.624   38.281  322.327   34.400   18.368   1.0421   17.903   0.9607 0.4649925 1.417347 
1 1 1   14   20    7 o   18.934   0.7257  366.521   27.046  313.328   39.902  411.730   36.785   17.629   1.1317   20.238   0.9088 -2.608624 1.451422 
1 1 1   14   20    8 o   6.2638   1.1368   40.771   13.717   0.0000   0.0000   40.771   13.717  ?   ?    6.2638   1.1368      ?      ? 
1 1 1   14   20    9 o   28.477   1.0721  817.245   61.060   0.0000   0.0000  817.245   61.060  ?   ?    28.477   1.0721      ?      ? 
1 1 1   14   20   10 o   18.571   0.7552  347.593   27.922  305.388   38.948  392.221   40.050   17.404   1.1190   19.738   1.0146 -2.334059 1.510426 
1 1 1   14   20   11 o   2.9406   0.9458  -9.5140   11.143 -10.9263   13.360  -6.2865   20.197   2.4798   1.1462   3.4013   1.5047 -0.9214423 1.891558 
1 1 1   14   20   12 o   48.982   0.8410  2437.07   77.420  2463.93   94.842  2383.43  134.034   49.475   0.9585   48.489   1.3821 0.9859772 1.681934 
1 1 1   14   20   13 o   10.976   0.7769  116.299   16.045  106.926   19.296  137.300   28.883   10.305   0.9363   11.647   1.2399 -1.342176 1.553712 
1 1 1   14   20   14 o   27.797   0.6607  769.408   34.829  750.842   42.680  806.414   60.257   27.331   0.7808   28.263   1.0660 -0.9310913 1.321379 
1 1 1   14   20   15 o   27.370   0.6885  775.299   35.222  817.473   43.450  694.469   60.153   28.525   0.7616   26.215   1.1473 2.310394 1.377075 
1 1 1   14   20   16 o   43.111   0.7754  1868.46   63.292  1852.26   77.718  1900.35  109.061   42.899   0.9058   43.323   1.2587 -0.4236908 1.550756 
1 1 1   14   20   17 o   3.3903   1.0108   1.4838   11.708   2.0805   16.891   0.9321   16.242   3.4507   1.4485   3.3299   1.4102 0.1208711 2.021559 
1 1 1   14   20   18 o   12.704   0.6240  162.755   15.841  160.434   22.793  164.923   22.031   12.614   0.9035   12.794   0.8610 -0.1800270 1.248006 
1 1 1   14   20   19 o   16.488   0.5687  274.758   18.673  249.480   26.695  298.973   26.128   15.736   0.8482   17.239   0.7578 -1.503261 1.137425 
1 1 1   14   20   20 o   6.0081   0.9783   41.226   14.695   71.673   18.577  -9.6708   24.019   8.4104   1.1044   3.6057   1.6150 4.804694 1.956556 
1 1 1   14   20   21 o   5.1321   1.2233   21.238   15.015   10.118   18.799   40.829   24.953   4.0402   1.5884   6.2240   1.8608 -2.183789 2.446561 
1 1 1   14   20   22 o   16.235   0.8375  268.349   27.132  256.091   39.080  279.756   37.699   15.866   1.2316   16.604   1.1352 -0.7381678 1.674955 
1 1 1   14   20   23 o   12.888   0.9251  169.574   23.811  167.076   34.459  171.856   32.938   12.790   1.3471   12.987   1.2681 -0.1971579 1.850113 
1 1 1   14   20   24 o   5.7990   1.3210   33.862   18.536   14.939   27.942   48.734   24.770   4.8729   1.9299   6.7251   1.8042 -1.852198 2.641954 
1 1 1   14   20   25 o   15.201   0.8812  237.821   26.484  219.836   39.623  252.346   35.607   14.650   1.3523   15.752   1.1302 -1.102395 1.762448 
1 1 1   14   20   26 o   3.3788   1.0917 -12.5276   15.976 -28.9444   28.453  -4.9690   19.307   3.4189   1.6103   3.3387   1.4744 0.8019042E-01 2.183316 
1 1 1   14   20   27 o   14.119   0.7984  200.807   21.750  212.866   36.278  194.040   27.175   14.412   1.2586   13.825   0.9828 0.5864992 1.596870 
1 1 1   14   20   28 o   8.6246   1.4214   76.653   23.095   63.443   28.190  103.623   40.279   7.6011   1.8677   9.6480   2.1431 -2.046871 2.842773 
1 1 1   14   20   29 f   8.5293   1.3545   77.074   21.769   68.456   26.938   93.295   36.957   7.9137   1.7486   9.1450   2.0690 -1.231284 2.708909 
1 1 1   14   20   30 o   4.9055   1.3609   2.5556   19.921 -16.7448   24.093   44.266   35.418   3.3399   1.5422   6.4711   2.2428 -3.131168 2.721891 
1 1 1   14   20   31 o   9.1314   1.4197   92.344   25.069   77.394   32.882  113.095   38.740   8.2480   2.0114   10.015   2.0041 -1.766766 2.839384 
1 1 1   14   20   32 o   6.8326   1.3910   49.036   17.754   45.391   20.235   61.229   37.003   6.4028   1.5879   7.2623   2.2844 -0.8595576 2.782061 
1 1 1   14   20   33 o   12.251   0.9535  152.368   20.450  145.877   23.581  172.059   41.071   11.897   0.9911   12.604   1.6292 -0.7077780 1.906995 
1 1 1   14   20   34 o   14.394   0.8289  208.825   18.672  204.005   20.668  230.237   43.560   14.155   0.7300   14.633   1.4884 -0.4774542 1.657815 
1 1 1   14   20   35 o   14.361   0.8004  211.378   18.291  208.106   20.392  224.850   41.374   14.287   0.7137   14.436   1.4330 -0.1492071 1.600894 
1 1 1   14   20   36 o   4.0259   1.0990   12.755   11.618   10.310   13.803   18.697   21.519   3.5616   1.3721   4.4901   1.7172 -0.9284537 2.198061 
1 1 1   14   20   37 o   2.1249   0.7434 -26.9103   10.386 -21.2133   12.145 -42.4158   20.037   1.9380   0.9471   2.3117   1.1461 -0.3737103 1.486800 
1 1 1   14   20   38 o   4.0212   1.1129   8.3477   13.091  -2.6664   16.125   29.642   22.421   2.9948   1.3336   5.0475   1.7821 -2.052755 2.225866 
1 1 1   14   20   39 o   8.0599   1.0356   73.899   15.742   69.192   19.658   82.313   26.283   7.8959   1.2448   8.2238   1.6553 -0.3279147 2.071125 
1 1 1   14   20   40 o   4.6596   1.5709   26.189   17.350   26.189   17.350   0.0000   0.0000   4.6596   1.5709  ?   ?       ?      ? 
1 1 1   14   20   41 o   9.5376   0.8271   96.696   15.778   96.696   15.778   0.0000   0.0000   9.5376   0.8271  ?   ?       ?      ? 
1 1 1   14   21    0 o   16.459   0.7183  273.898   23.482  309.707   33.155  237.855   33.263   17.550   0.9446   15.367   1.0823 2.183121 1.436512 
1 1 1   14   21    1 o   8.3761   0.7158   66.066   11.148   83.058   20.767   59.187   13.213   9.0766   1.1440   7.6756   0.8607 1.401024 1.431645 
1 1 1   14   21    2 o   24.633   0.6084  598.701   28.049  640.484   50.062  579.582   33.864   25.229   0.9921   24.037   0.7044 1.192430 1.216785 
1 1 1   14   21    3 o   19.113   0.6782  365.752   25.813  385.516   38.687  349.893   34.655   19.573   0.9883   18.653   0.9289 0.9193821 1.356332 
1 1 1   14   21    4 o   31.819   0.7607  1021.83   48.229  1000.17   70.932  1040.45   65.772   31.493   1.1262   32.144   1.0231 -0.6512852 1.521476 
1 1 1   14   21    5 o   7.4080   1.0261   58.875   14.552   45.675   22.356   68.579   19.169   6.5723   1.6910   8.2438   1.1626 -1.671516 2.052114 
1 1 1   14   21    6 o   17.054   0.7080  291.459   24.051  307.126   35.987  278.813   32.331   17.463   1.0304   16.645   0.9712 0.8178177 1.415944 
1 1 1   14   21    7 o   6.6955   1.4080   47.079   18.256   0.0000   0.0000   47.079   18.256  ?   ?    6.6955   1.4080      ?      ? 
1 1 1   14   21    8 o   54.901   1.0174  3034.72  111.713   0.0000   0.0000  3034.72  111.713  ?   ?    54.901   1.0174      ?      ? 
1 1 1   14   21    9 o   9.2770   1.2150   86.943   22.543   0.0000   0.0000   86.943   22.543  ?   ?    9.2770   1.2150      ?      ? 
1 1 1   14   21   10 o   45.730   0.9298  2119.19   84.961  2012.48  119.864  2226.94  120.444   44.559   1.3450   46.901   1.2840 -2.342037 1.859505 
1 1 1   14   21   11 o   10.530   0.8046  112.995   15.686  114.620   18.978  109.492   27.867   10.672   0.8892   10.388   1.3413 0.2834816 1.609223 
1 1 1   14   21   12 o   47.475   0.8121  2263.27   72.969  2230.96   89.448  2327.57  126.165   47.054   0.9505   47.896   1.3171 -0.8417892 1.624223 
1 1 1   14   21   13 o   26.472   0.6450  689.909   32.536  656.782   39.879  755.854   56.266   25.566   0.7799   27.378   1.0276 -1.811935 1.290051 
1 1 1   14   21   14 o   29.078   0.6769  855.077   37.040  862.002   45.386  841.267   64.095   29.291   0.7747   28.865   1.1102 0.4256287 1.353839 
1 1 1   14   21   15 o   14.271   0.7046  205.073   19.142  204.137   23.668  206.845   32.547   14.243   0.8309   14.298   1.1381 -0.5529499E-01 1.409134 
1 1 1   14   21   16 o   12.482   0.7737  158.825   18.244  161.261   22.491  154.137   31.198   12.649   0.8891   12.316   1.2665 0.3325014 1.547438 
1 1 1   14   21   17 o   25.342   0.6811  663.577   32.373  695.848   40.001  602.315   55.114   26.301   0.7604   24.383   1.1302 1.918150 1.362203 
1 1 1   14   21   18 o   9.9160   0.8970  103.313   16.717  111.050   20.880   89.499   27.902   10.482   0.9959   9.3495   1.4922 1.132957 1.794002 
1 1 1   14   21   19 f   22.585   0.6789  529.090   28.797  559.488   35.726  472.701   48.659   23.579   0.7576   21.592   1.1268 1.987663 1.357788 
1 1 1   14   21   20 o   17.621   0.6994  317.238   23.369  324.872   28.989  303.070   39.492   17.959   0.8071   17.283   1.1425 0.6759300 1.398866 
1 1 1   14   21   21 o   20.190   0.6868  417.980   26.149  430.775   32.313  393.705   44.508   20.682   0.7812   19.697   1.1298 0.9850349 1.373566 
1 1 1   14   21   22 o   15.788   0.5992  251.678   18.898  238.548   26.826  264.611   26.625   15.375   0.8724   16.201   0.8217 -0.8264380 1.198450 
1 1 1   14   21   23 o   17.366   0.5723  304.086   19.872  312.460   28.320  295.964   27.892   17.602   0.8045   17.130   0.8141 0.4726830 1.144542 
1 1 1   14   21   24 o   11.597   0.7010  136.944   16.158  120.707   23.008  152.747   22.698   10.906   1.0549   12.289   0.9235 -1.383402 1.402016 
1 1 1   14   21   25 o   15.316   0.6127  238.506   18.657  213.182   26.751  262.494   26.035   14.509   0.9219   16.123   0.8074 -1.614412 1.225427 
1 1 1   14   21   26 o   4.7878   1.1141   17.984   14.033  -1.4941   19.234   40.153   20.519   3.4731   1.5037   6.1025   1.6442 -2.629375 2.228144 
1 1 1   14   21   27 o   7.8442   0.9945   63.210   14.993   44.916   19.825   87.651   22.915   6.4468   1.5554   9.2417   1.2398 -2.794889 1.989085 
1 1 1   14   21   28 o   16.216   0.8118  253.654   23.134  237.726   26.578  303.440   46.989   15.311   0.8679   17.122   1.3722 -1.810363 1.623670 
1 1 1   14   21   29 o   15.327   0.9580  244.060   28.468  243.122   36.107  245.602   46.280   15.362   1.1752   15.293   1.5131 0.6883526E-01 1.915914 
1 1 1   14   21   30 o   16.298   0.9237  270.621   29.527  247.214   37.624  308.158   47.645   15.444   1.2181   17.153   1.3888 -1.708659 1.847311 
1 1 1   14   21   31 o   9.8340   1.3149  107.148   24.611  101.313   32.046  115.537   38.428   9.5669   1.7389   10.101   1.9729 -0.5341940 2.629862 
1 1 1   14   21   32 o   4.6808   1.3933   9.8516   21.969   11.259   28.598   7.8257   34.317   4.5908   1.9024   4.7708   2.0361 -0.1799664 2.786555 
1 1 1   14   21   33 o   17.603   0.9092  325.159   31.897  304.057   42.959  351.089   47.620   16.986   1.2646   18.220   1.3068 -1.234850 1.818453 
1 1 1   14   21   34 o   5.2164   1.3409   6.8907   21.833 -31.4499   28.343   62.838   34.238   3.2492   1.5524   7.1836   2.1869 -3.934362 2.681894 
1 1 1   14   21   35 o   12.463   1.0279  163.608   25.082  140.858   31.746  201.397   40.915   11.395   1.3930   13.531   1.5119 -2.136561 2.055779 
1 1 1   14   21   36 o   8.7977   1.3053   93.680   21.270   95.128   25.888   90.672   37.316   9.2736   1.3958   8.3218   2.2063 0.9518461 2.610694 
1 1 1   14   21   37 o   10.005   1.1239  114.970   21.309  112.011   27.095  119.767   34.501   10.057   1.3471   9.9532   1.7994 0.1035881 2.247767 
1 1 1   14   21   38 o   3.5277   1.5562   1.0596   21.454   0.0000   0.0000   1.0596   21.454  ?   ?    3.5277   1.5562      ?      ? 
1 1 1   14   21   39 o   9.3060   1.4260  100.323   26.541   0.0000   0.0000  100.323   26.541  ?   ?    9.3060   1.4260      ?      ? 
1 1 1   14   21   40 o   8.9783   0.8804   88.933   15.315   80.147   19.080  104.846   25.677   8.4775   1.1253   9.4791   1.3544 -1.001562 1.760880 
1 1 1   14   22    0 o   43.957   0.8767  1942.14   77.073  1942.14   77.073   0.0000   0.0000   43.957   0.8767  ?   ?       ?      ? 
1 1 1   14   22    1 o   16.510   0.7412  274.719   24.339  276.049   32.793  273.087   36.316   16.561   0.9901   16.459   1.1032 0.1018867 1.482321 
1 1 1   14   22    2 o   41.986   0.7510  1788.91   58.874  1739.00  103.106  1813.05   71.714   41.491   1.2425   42.481   0.8441 -0.9893379 1.502093 
1 1 1   14   22    3 o   23.891   0.6884  570.172   32.763  623.664   49.046  527.066   44.027   24.894   0.9851   22.888   0.9618 2.005566 1.376745 
1 1 1   14   22    4 o   58.152   1.0500  3428.94  122.074  3512.93  175.778  3350.69  169.661   58.835   1.4938   57.470   1.4761 1.364799 2.100092 
1 1 1   14   22    5 o   23.304   0.7005  543.309   32.533  587.534   48.593  507.383   43.798   24.156   1.0058   22.452   0.9754 1.703413 1.401080 
1 1 1   14   22    6 o   11.340   0.8035  133.413   17.682  109.824   26.901  151.356   23.462   10.417   1.2912   12.262   0.9567 -1.845019 1.606979 
1 1 1   14   22    7 o   16.410   0.6972  270.295   22.883   0.0000   0.0000  270.295   22.883  ?   ?    16.410   0.6972      ?      ? 
1 1 1   14   22    8 o   32.402   1.1129  1060.41   72.124   0.0000   0.0000  1060.41   72.124  ?   ?    32.402   1.1129      ?      ? 
1 1 1   14   22    9 o   5.0649   1.5723   26.115   17.594   0.0000   0.0000   26.115   17.594  ?   ?    5.0649   1.5723      ?      ? 
1 1 1   14   22   10 o   8.5743   1.0407   77.107   17.184   89.006   23.765   64.067   24.877   9.3722   1.2678   7.7764   1.6506 1.595786 2.081311 
1 1 1   14   22   11 o   21.195   0.6369  443.594   25.647  426.020   31.387  478.902   44.489   20.594   0.7621   21.796   1.0206 -1.201998 1.273708 
1 1 1   14   22   12 o   12.341   0.7570  159.860   17.114  170.648   20.852  137.597   29.955   13.030   0.8002   11.653   1.2853 1.376657 1.513995 
1 1 1   14   22   13 o   22.426   0.6380  494.431   27.208  468.969   33.249  546.040   47.336   21.597   0.7698   23.256   1.0177 -1.659742 1.276033 
1 1 1   14   22   14 o   27.515   0.6651  766.398   34.537  771.789   42.437  755.824   59.437   27.699   0.7660   27.330   1.0874 0.3694019 1.330132 
1 1 1   14   22   15 o   4.5963   1.1642   18.662   13.002   19.290   15.760   17.324   23.009   4.4669   1.4972   4.7257   1.7833 -0.2587299 2.328467 
1 1 1   14   22   16 o   23.509   0.6520  552.821   29.277  541.648   36.205  573.930   49.765   23.198   0.7803   23.819   1.0446 -0.6207008 1.303922 
1 1 1   14   22   17 o   19.332   0.6533  366.641   24.369  339.666   30.218  416.818   41.213   18.362   0.8228   20.302   1.0150 -1.939869 1.306624 
1 1 1   14   22   18 o   20.896   0.5451  439.813   22.758  433.088   32.803  446.054   31.600   20.739   0.7909   21.054   0.7505 -0.3153934 1.090244 
1 1 1   14   22   19 o   17.091   0.5654  294.740   19.293  282.087   27.696  306.667   26.889   16.730   0.8277   17.453   0.7703 -0.7227459 1.130740 
1 1 1   14   22   20 o   25.994   0.5521  680.444   28.701  687.691   40.812  673.353   40.369   26.131   0.7809   25.857   0.7806 0.2737732 1.104182 
1 1 1   14   22   21 f   17.779   0.5717  319.129   20.295  299.183   28.809  338.782   28.596   17.222   0.8364   18.337   0.7798 -1.114691 1.143500 
1 1 1   14   22   22 o   23.535   0.5593  559.633   26.238  506.757   37.079  612.663   37.134   22.410   0.8273   24.660   0.7529 -2.249714 1.118627 
1 1 1   14   22   23 o   16.613   0.5851  278.420   19.429  290.996   27.820  266.444   27.147   16.980   0.8192   16.245   0.8355 0.7351112 1.170110 
1 1 1   14   22   24 o   18.402   0.5693  341.750   20.945  351.075   30.135  333.035   29.133   18.644   0.8082   18.160   0.8021 0.4839706 1.138653 
1 1 1   14   22   25 o   13.737   0.6356  191.864   17.395  178.363   25.096  204.348   24.132   13.261   0.9463   14.213   0.8489 -0.9527254 1.271262 
1 1 1   14   22   26 o   8.9093   0.8375   81.315   14.872   90.247   21.304   72.824   20.771   9.3954   1.1337   8.4231   1.2330 0.9723635 1.675001 
1 1 1   14   22   27 o   9.1465   0.8562   88.235   15.180   98.699   20.014   74.063   23.292   9.8383   1.0172   8.4546   1.3775 1.383707 1.712323 
1 1 1   14   22   28 o   6.1666   1.3083   44.310   16.347   49.522   18.200   22.563   37.178   6.7807   1.3888   5.5525   2.2176 1.228143 2.616557 
1 1 1   14   22   29 o   15.970   0.7989  242.836   22.576  221.891   25.935  308.345   45.867   14.756   0.8788   17.185   1.3345 -2.429377 1.597885 
1 1 1   14   22   30 o   9.6801   1.2165  107.382   17.935  110.632   20.077   94.536   39.909   10.387   0.9664   8.9732   2.2328 1.413912 2.432956 
1 1 1   14   22   31 o   7.4281   1.3648   56.725   17.881   50.277   20.279   79.251   37.905   6.7264   1.5405   8.1297   2.2532 -1.403259 2.729511 
1 1 1   14   22   32 o   11.712   0.9761  139.816   20.321  132.771   23.600  160.014   39.959   11.317   1.0427   12.106   1.6503 -0.7890615 1.952133 
1 1 1   14   22   33 o   5.2244   1.2778   28.305   13.807   28.778   15.142   25.969   33.627   5.0903   1.4289   5.3585   2.1188 -0.2681885 2.555588 
1 1 1   14   22   34 o   7.9109   1.2178   73.453   14.883   74.560   16.364   68.154   35.801   8.4652   0.9665   7.3566   2.2356 1.108688 2.435559 
1 1 1   14   22   35 o   6.8360   1.1540   67.007   13.711   74.284   14.884   26.221   35.238   8.4443   0.8813   5.2277   2.1331 3.216638 2.307984 
1 1 1   14   22   36 o   5.0063   1.0474   34.281   12.467   42.647   13.432 -17.7576   33.499   6.2295   1.1192   3.7830   1.7708 2.446463 2.094866 
1 1 1   14   22   37 o   3.9367   1.2197   4.8252   17.406   3.3581   21.282   7.7893   30.251   3.6146   1.5734   4.2589   1.8642 -0.6442583 2.439424 
1 1 1   14   22   38 o   3.9733   1.8141  -2.1258   32.077   0.0000   0.0000  -2.1258   32.077  ?   ?    3.9733   1.8141      ?      ? 
1 1 1   14   22   39 o   8.3684   2.0215   97.878   33.454   0.0000   0.0000   97.878   33.454  ?   ?    8.3684   2.0215      ?      ? 
1 1 1   14   23    0 o   27.026   0.7167  733.211   38.741  733.211   38.741   0.0000   0.0000   27.026   0.7167  ?   ?       ?      ? 
1 1 1   14   23    1 o   15.254   0.7087  233.572   21.621  233.572   21.621   0.0000   0.0000   15.254   0.7087  ?   ?       ?      ? 
1 1 1   14   23    2 o   32.235   1.0974  1048.79   70.751  1048.79   70.751   0.0000   0.0000   32.235   1.0974  ?   ?       ?      ? 
1 1 1   14   23    3 o   12.337   1.1025  153.688   27.205  153.688   27.205   0.0000   0.0000   12.337   1.1025  ?   ?       ?      ? 
1 1 1   14   23    4 o   5.9877   1.1298   37.687   13.728   40.085   20.511   35.742   18.478   6.1555   1.6375   5.8199   1.5570 0.3355532 2.259545 
1 1 1   14   23    5 o   6.0038   1.1356   37.371   14.271   50.869   20.793   25.352   19.621   6.9322   1.5398   5.0754   1.6696 1.856754 2.271211 
1 1 1   14   23    6 o   20.519   0.7163  426.556   29.212  404.063   43.081  445.699   39.744   20.004   1.0768   21.033   0.9448 -1.028736 1.432518 
1 1 1   14   23    7 o   15.825   1.0690  252.743   33.835   0.0000   0.0000  252.743   33.835  ?   ?    15.825   1.0690      ?      ? 
1 1 1   14   23    8 o   12.753   1.1631  164.355   29.667   0.0000   0.0000  164.355   29.667  ?   ?    12.753   1.1631      ?      ? 
1 1 1   14   23    9 o   8.4974   1.6036   75.967   26.254   0.0000   0.0000   75.967   26.254  ?   ?    8.4974   1.6036      ?      ? 
1 1 1   14   23   10 o   29.576   0.7878  883.839   46.509  811.102   64.878  960.735   66.707   28.316   1.1456   30.836   1.0816 -2.520630 1.575557 
1 1 1   14   23   11 o   6.1252   1.0132   45.049   13.184   61.963   16.206   11.948   22.672   7.8306   1.0348   4.4197   1.7422 3.410844 2.026385 
1 1 1   14   23   12 o   31.080   0.6760  967.747   39.820  952.765   48.865  997.363   68.702   30.769   0.7941   31.392   1.0943 -0.6226463 1.352022 
1 1 1   14   23   13 o   14.632   0.6758  209.229   18.868  194.547   23.075  238.852   32.778   13.899   0.8301   15.365   1.0666 -1.466314 1.351579 
1 1 1   14   23   14 o   22.713   0.6591  526.885   28.046  539.185   34.366  502.358   48.529   23.152   0.7422   22.273   1.0894 0.8797073 1.318204 
1 1 1   14   23   15 o   23.534   0.6519  555.520   29.023  548.357   35.568  569.796   50.209   23.343   0.7618   23.725   1.0581 -0.3824749 1.303851 
1 1 1   14   23   16 o   5.0009   1.1462   25.297   13.787   34.270   17.456   10.417   22.479   5.6823   1.5101   4.3195   1.7246 1.362728 2.292342 
1 1 1   14   23   17 o   12.256   0.7626  151.218   17.917  148.784   22.277  155.677   30.151   12.140   0.9175   12.373   1.2184 -0.2333498 1.525262 
1 1 1   14   23   18 o   12.786   0.6303  164.777   16.103  170.026   23.404  160.057   22.190   12.978   0.9017   12.595   0.8809 0.3835421 1.260578 
1 1 1   14   23   19 o   7.7120   0.8559   60.497   13.196   63.071   18.889   58.042   18.442   7.8734   1.1995   7.5506   1.2213 0.3227754 1.711825 
1 1 1   14   23   20 o   3.6514   0.9829   3.6627   11.668 -16.6226   17.174   21.053   15.901   2.7077   1.2676   4.5951   1.5026 -1.887403 1.965843 
1 1 1   14   23   21 o   15.288   0.5986  236.387   18.244  214.086   25.746  258.877   25.856   14.556   0.8844   16.020   0.8070 -1.464287 1.197232 
1 1 1   14   23   22 o   18.283   0.5719  337.962   20.871  313.984   29.568  361.770   29.463   17.630   0.8386   18.937   0.7779 -1.307438 1.143847 
1 1 1   14   23   23 f   4.2065   1.0648   11.675   12.874   28.469   17.880  -6.4028   18.551   5.2077   1.5793   3.2053   1.4287 2.002364 2.129605 
1 1 1   14   23   24 o   7.5305   0.9667   59.587   14.171   51.153   19.936   68.199   20.145   6.9044   1.4876   8.1567   1.2349 -1.252243 1.933402 
1 1 1   14   23   25 f   11.654   0.6930  138.149   16.151  137.944   22.960  138.350   22.724   11.644   0.9859   11.664   0.9741 -0.1944923E-01 1.385960 
1 1 1   14   23   26 o   6.9995   1.0169   52.919   13.944   41.235   20.286   63.383   19.199   6.1525   1.6246   7.8466   1.2234 -1.694060 2.033715 
1 1 1   14   23   27 o   15.905   0.7343  257.345   21.715  254.096   26.207  264.462   38.789   15.816   0.8285   15.994   1.2126 -0.1780376 1.468612 
1 1 1   14   23   28 o   7.5512   1.2132   65.084   16.299   68.420   18.841   55.165   32.491   8.1355   1.1580   6.9669   2.1323 1.168685 2.426455 
1 1 1   14   23   29 f   16.125   0.8116  249.975   22.735  231.740   25.926  310.676   47.301   15.069   0.8602   17.180   1.3766 -2.110910 1.623294 
1 1 1   14   23   30 o   15.169   0.8702  235.786   22.672  230.762   26.008  251.687   46.269   15.014   0.8661   15.324   1.5097 -0.3095312 1.740472 
1 1 1   14   23   31 o   10.028   1.1215  103.052   18.900   96.093   21.591  125.858   39.089   9.5985   1.1247   10.457   1.9405 -0.8583488 2.242904 
1 1 1   14   23   32 o   3.8284   1.2000   0.1902   16.469   5.3112   18.695 -17.5529   34.798   3.6508   1.5276   4.0060   1.8510 -0.3551428 2.399975 
1 1 1   14   23   33 o   4.0916   1.2104   10.522   12.902   11.755   13.898   2.8381   34.695   3.6735   1.3860   4.5097   1.9846 -0.8362198 2.420707 
1 1 1   14   23   34 o   6.1615   1.2716   42.486   13.959   40.706   15.371   50.854   33.336   6.0097   1.3154   6.3134   2.1766 -0.3036890 2.543188 
1 1 1   14   23   35 o   5.2133   1.1237   35.742   12.685   41.249   13.724   3.4719   33.223   6.1020   1.1671   4.3246   1.9207 1.777468 2.247464 
1 1 1   14   23   36 o   3.6213   1.1216   5.4638   11.645   6.1642   12.529   1.0153   31.574   3.1288   1.2738   4.1138   1.8465 -0.9850128 2.243235 
1 1 1   14   23   37 o   3.7599   1.1587   7.3532   11.747   7.1452   12.540   8.8443   33.572   3.1676   1.2798   4.3523   1.9320 -1.184725 2.317411 
1 1 1   14   23   38 o   4.8841   1.2594   30.578   15.279   33.117   17.243   21.298   32.963   5.1390   1.5492   4.6292   1.9861 0.5097837 2.518852 
1 1 1   14   24    0 o   28.517   0.6261  778.270   33.560  709.094   40.262  935.764   60.750   26.567   0.7578   30.467   0.9970 -3.900223 1.252265 
1 1 1   14   24    1 o   29.884   0.6470  872.978   36.319  826.751   43.809  974.573   64.946   28.686   0.7636   31.082   1.0448 -2.395874 1.294060 
1 1 1   14   24    2 o   11.015   0.7324  128.323   14.557  137.714   17.580  107.842   25.962   11.709   0.7507   10.321   1.2577 1.388549 1.464740 
1 1 1   14   24    3 o   19.440   1.0128  380.920   39.378  380.920   39.378   0.0000   0.0000   19.440   1.0128  ?   ?       ?      ? 
1 1 1   14   24    4 o   18.080   1.0299  329.567   37.241  329.567   37.241   0.0000   0.0000   18.080   1.0299  ?   ?       ?      ? 
1 1 1   14   24    5 o   19.149   1.0366  369.840   39.699  369.840   39.699   0.0000   0.0000   19.149   1.0366  ?   ?       ?      ? 
1 1 1   14   24    6 o   4.4892   1.6269   17.239   18.815   17.239   18.815   0.0000   0.0000   4.4892   1.6269  ?   ?       ?      ? 
1 1 1   14   24    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   24    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   24    9 o   8.2550   1.4833   71.643   23.589   71.643   23.589   0.0000   0.0000   8.2550   1.4833  ?   ?       ?      ? 
1 1 1   14   24   10 o   13.491   1.1283  184.380   30.443  184.380   30.443   0.0000   0.0000   13.491   1.1283  ?   ?       ?      ? 
1 1 1   14   24   11 o   33.973   0.8115  1162.20   55.140  1162.20   55.140   0.0000   0.0000   33.973   0.8115  ?   ?       ?      ? 
1 1 1   14   24   12 o   43.268   0.9029  1888.65   78.132  1888.65   78.132   0.0000   0.0000   43.268   0.9029  ?   ?       ?      ? 
1 1 1   14   24   13 o   40.065   0.7433  1596.64   56.534  1538.46   69.187  1713.55   98.072   39.055   0.8858   41.075   1.1938 -2.019508 1.486534 
1 1 1   14   24   14 o   34.980   0.7066  1214.48   46.802  1168.95   57.102  1307.66   81.692   34.057   0.8383   35.903   1.1377 -1.846611 1.413180 
1 1 1   14   24   15 o   13.075   0.7781  168.923   18.464  163.119   21.753  183.886   34.925   12.719   0.8551   13.432   1.3001 -0.7128372 1.556131 
1 1 1   14   24   16 o   11.696   0.8298  136.097   18.071  131.294   21.712  146.927   32.602   11.398   0.9524   11.993   1.3592 -0.5948544 1.659662 
1 1 1   14   24   17 o   8.4199   1.1373   87.595   16.312  103.673   19.323   47.732   30.426   10.127   0.9541   6.7132   2.0649 3.413498 2.274668 
1 1 1   14   24   18 o   21.062   0.5466  446.663   23.012  458.915   33.206  435.342   31.919   21.339   0.7781   20.786   0.7678 0.5531712 1.093118 
1 1 1   14   24   19 o   10.330   0.7074  108.327   14.553  105.579   21.417  110.684   19.837   10.201   1.0498   10.458   0.9484 -0.2576113 1.414718 
1 1 1   14   24   20 o   11.549   0.6735  134.549   15.516  148.973   22.661  121.817   21.290   12.132   0.9339   10.965   0.9708 1.166658 1.347093 
1 1 1   14   24   21 o   7.7225   0.9174   62.088   13.854   59.491   19.766   64.596   19.425   7.4982   1.3685   7.9467   1.2222 -0.4484239 1.834796 
1 1 1   14   24   22 o   20.344   0.5632  418.792   22.874  398.832   32.768  437.760   31.944   19.863   0.8248   20.825   0.7669 -0.9619503 1.126306 
1 1 1   14   24   23 o   15.091   0.6107  230.928   18.410  220.993   26.282  240.499   25.797   14.766   0.8899   15.416   0.8367 -0.6498775 1.221485 
1 1 1   14   24   24 o   11.316   0.7120  130.541   16.080  141.430   22.875  119.905   22.608   11.791   0.9700   10.842   1.0426 0.9485836 1.424089 
1 1 1   14   24   25 o   14.697   0.6157  219.443   18.096  221.943   25.627  216.957   25.558   14.782   0.8668   14.613   0.8745 0.1689825 1.231313 
1 1 1   14   24   26 o   13.054   0.7287  165.598   16.523  156.936   18.907  193.585   33.987   12.442   0.7598   13.665   1.2436 -1.222479 1.457327 
1 1 1   14   24   27 o   16.408   0.7179  269.972   21.942  259.313   26.364  294.001   39.583   15.964   0.8257   16.851   1.1745 -0.8867340 1.435707 
1 1 1   14   24   28 o   5.7175   1.2202   36.538   14.555   38.704   17.326   31.341   26.830   5.9281   1.4689   5.5068   1.9489 0.4212699 2.440454 
1 1 1   14   24   29 o   10.850   0.8579  120.581   17.339  116.050   20.860  130.709   31.188   10.610   0.9830   11.089   1.4063 -0.4781599 1.715774 
1 1 1   14   24   30 o   6.5751   1.3689   45.887   17.017   41.713   19.407   59.768   35.395   6.0888   1.5800   7.0614   2.2357 -0.9726553 2.737719 
1 1 1   14   24   31 o   8.4558   1.2177   73.028   17.762   64.996   20.314   99.106   36.603   7.8106   1.3004   9.1010   2.0591 -1.290422 2.435332 
1 1 1   14   24   32 o   5.6377   1.3809   33.513   16.901   30.472   19.327   43.394   34.838   5.1913   1.6530   6.0841   2.2124 -0.8928943 2.761732 
1 1 1   14   24   33 o   4.8406   1.2327   25.448   13.059   27.122   14.130   15.639   34.199   4.8807   1.3839   4.8004   2.0403 0.8033943E-01 2.465339 
1 1 1   14   24   34 o   4.4816   1.2506   17.148   12.673   16.161   13.652   23.293   34.067   3.9373   1.3906   5.0260   2.0791 -1.088663 2.501231 
1 1 1   14   24   35 o   8.1568   1.1186   62.849   13.584   55.119   14.718  107.313   35.299   7.1789   1.0251   9.1346   1.9886 -1.955662 2.237244 
1 1 1   14   24   36 o   8.7936   1.1678  101.700   14.440  105.814   15.834   81.376   35.191   10.052   0.7876   7.5355   2.1988 2.516150 2.335592 
1 1 1   14   24   37 o   4.6031   1.2190   10.682   11.879   2.4072   12.860   58.822   31.018   2.8810   1.2384   6.3252   2.1000 -3.444174 2.437993 
1 1 1   14   25    0 o   13.816   0.6664  198.467   16.716  207.758   20.109  177.690   30.071   14.381   0.6992   13.251   1.1347 1.130344 1.332788 
1 1 1   14   25    1 o   11.888   0.6657  138.917   14.847  132.560   17.916  152.854   26.527   11.480   0.7803   12.295   1.0787 -0.8151207 1.331355 
1 1 1   14   25    2 o   20.500   0.6070  412.768   23.472  393.043   28.459  454.727   41.507   19.775   0.7196   21.225   0.9778 -1.450033 1.213999 
1 1 1   14   25    3 o   14.488   0.7348  211.039   21.291  211.039   21.291   0.0000   0.0000   14.488   0.7348  ?   ?       ?      ? 
1 1 1   14   25    4 f   14.637   1.0752  216.750   31.475  216.750   31.475   0.0000   0.0000   14.637   1.0752  ?   ?       ?      ? 
1 1 1   14   25    5 o   6.0606   1.6434   38.988   20.421   38.988   20.421   0.0000   0.0000   6.0606   1.6434  ?   ?       ?      ? 
1 1 1   14   25    6 o   21.425   1.0425  464.118   44.670  464.118   44.670   0.0000   0.0000   21.425   1.0425  ?   ?       ?      ? 
1 1 1   14   25    7 o   15.439   1.1529  241.655   35.598   0.0000   0.0000  241.655   35.598  ?   ?    15.439   1.1529      ?      ? 
1 1 1   14   25    8 o   11.122   1.3619  126.133   30.293   0.0000   0.0000  126.133   30.293  ?   ?    11.122   1.3619      ?      ? 
1 1 1   14   25    9 o   7.8974   1.1721   65.513   17.753   59.873   23.240   73.418   27.511   7.4999   1.5982   8.2948   1.7150 -0.7949591 2.344241 
1 1 1   14   25   10 o   14.914   0.7795  223.919   23.252  223.919   23.252   0.0000   0.0000   14.914   0.7795  ?   ?       ?      ? 
1 1 1   14   25   11 o   12.863   0.8180  166.694   21.043  166.694   21.043   0.0000   0.0000   12.863   0.8180  ?   ?       ?      ? 
1 1 1   14   25   12 o   6.3420   1.2910   42.399   15.818   42.399   15.818   0.0000   0.0000   6.3420   1.2910  ?   ?       ?      ? 
1 1 1   14   25   13 o   10.227   0.9357  105.634   19.137  105.634   19.137   0.0000   0.0000   10.227   0.9357  ?   ?       ?      ? 
1 1 1   14   25   14 o   3.7222   1.4345   9.5798   15.091   9.5798   15.091   0.0000   0.0000   3.7222   1.4345  ?   ?       ?      ? 
1 1 1   14   25   15 o   20.647   0.7619  429.315   31.461  429.315   31.461   0.0000   0.0000   20.647   0.7619  ?   ?       ?      ? 
1 1 1   14   25   16 o   14.086   0.8619  200.334   24.283  200.334   24.283   0.0000   0.0000   14.086   0.8619  ?   ?       ?      ? 
1 1 1   14   25   17 o   11.875   0.9359  142.646   22.228  142.646   22.228   0.0000   0.0000   11.875   0.9359  ?   ?       ?      ? 
1 1 1   14   25   18 o   28.835   0.6719  833.345   37.045  813.539   45.836  870.650   62.904   28.395   0.8071   29.275   1.0744 -0.8793354 1.343767 
1 1 1   14   25   19 o   12.235   0.7696  146.163   18.293  127.973   22.806  178.973   30.630   11.225   1.0159   13.245   1.1563 -2.019646 1.539131 
1 1 1   14   25   20 o   9.7166   0.8006   97.408   15.159   71.793   21.185  124.285   21.700   8.3683   1.2658   11.065   0.9806 -2.696670 1.601166 
1 1 1   14   25   21 o   30.381   0.5726  933.882   34.743  877.273   49.111  990.602   49.159   29.449   0.8338   31.314   0.7849 -1.864790 1.145153 
1 1 1   14   25   22 o   5.2190   1.1589   27.819   13.703   20.196   18.863   36.337   19.939   4.6321   1.6347   5.8060   1.6432 -1.173929 2.317778 
1 1 1   14   25   23 o   16.393   0.6013  272.507   19.709  272.799   27.552  272.201   28.205   16.404   0.8398   16.381   0.8609 0.2367020E-01 1.202660 
1 1 1   14   25   24 o   13.782   0.6431  193.550   17.703  195.218   24.485  191.724   25.626   13.851   0.8839   13.713   0.9344 0.1383991 1.286199 
1 1 1   14   25   25 o   3.9646   1.1582   3.5417   12.666  -0.7770   14.314   19.128   27.193   3.0044   1.2990   4.9248   1.9178 -1.920352 2.316325 
1 1 1   14   25   26 o   3.8035   1.1422   1.5713   12.592  -1.6296   14.171   13.587   27.455   2.9416   1.2821   4.6655   1.8906 -1.723871 2.284342 
1 1 1   14   25   27 o   3.5892   1.0962  -3.7917   15.514   11.268   20.011 -26.4754   24.560   4.0878   1.6287   3.0907   1.4677 0.9971559 2.192453 
1 1 1   14   25   28 o   16.134   0.6991  255.230   21.202  231.939   25.444  308.133   38.348   15.056   0.8450   17.211   1.1141 -2.154615 1.398254 
1 1 1   14   25   29 o   3.9669   1.1880   4.4572   16.593   12.003   21.771  -5.9999   25.629   4.2038   1.6906   3.7300   1.6697 0.4738495 2.376094 
1 1 1   14   25   30 o   14.730   0.7620  226.394   20.924  225.378   25.390  228.542   36.936   14.798   0.8579   14.663   1.2595 0.1351137 1.523939 
1 1 1   14   25   31 o   8.0038   1.2272   72.258   17.465   70.204   20.367   77.968   33.950   8.0921   1.2585   7.9155   2.1072 0.1766019 2.454405 
1 1 1   14   25   32 o   6.0819   1.2045   45.893   13.783   48.574   15.085   32.343   33.914   6.7398   1.1191   5.4241   2.1332 1.315638 2.408934 
1 1 1   14   25   33 o   8.8004   1.1324   84.215   14.703   81.048   16.119   99.912   35.885   8.7863   0.9173   8.8145   2.0707 -0.2818584E-01 2.264787 
1 1 1   14   25   34 o   4.6243   1.2552   20.288   12.224   19.402   13.036   26.745   35.182   4.1580   1.3605   5.0905   2.1099 -0.9325752 2.510470 
1 1 1   14   25   35 o   6.4822   1.2760   48.335   13.244   45.917   14.216   64.225   36.446   6.3863   1.1556   6.5781   2.2754 -0.1917777 2.552019 
1 1 1   14   25   36 o   3.8599   1.1853   4.3068   11.825   0.3096   12.693   30.582   32.542   2.7543   1.2065   4.9655   2.0407 -2.211252 2.370695 
1 1 1   14   26    0 o   22.939   0.6202  527.490   26.523  522.392   32.077  538.510   47.161   22.797   0.7035   23.081   1.0216 -0.2834511 1.240455 
1 1 1   14   26    1 o   20.005   0.6009  390.820   22.708  367.496   27.511  440.681   40.224   19.118   0.7195   20.891   0.9627 -1.772738 1.201874 
1 1 1   14   26    2 o   4.5393   1.0494   19.981   10.393   19.703   12.469   20.613   18.813   4.3770   1.3169   4.7016   1.6343 -0.3245449 2.098884 
1 1 1   14   26    3 o   21.789   0.7140  477.329   31.114  477.329   31.114   0.0000   0.0000   21.789   0.7140  ?   ?       ?      ? 
1 1 1   14   26    4 o   17.629   0.7163  312.521   25.257  312.521   25.257   0.0000   0.0000   17.629   0.7163  ?   ?       ?      ? 
1 1 1   14   26    5 o   25.434   0.7415  650.752   37.719  650.752   37.719   0.0000   0.0000   25.434   0.7415  ?   ?       ?      ? 
1 1 1   14   26    6 o   6.3708   1.1929   42.504   14.640   42.504   14.640   0.0000   0.0000   6.3708   1.1929  ?   ?       ?      ? 
1 1 1   14   26    7 o   28.980   0.7809  851.169   45.162  778.373   63.195  927.155   64.564   27.701   1.1407   30.259   1.0668 -2.558630 1.561825 
1 1 1   14   26    8 o   14.623   0.8135  216.352   23.688  210.523   31.858  223.559   35.425   14.411   1.1053   14.834   1.1940 -0.4228210 1.627074 
1 1 1   14   26    9 f   22.195   0.7620  498.003   33.782  466.381   46.651  532.867   48.984   21.453   1.0873   22.936   1.0678 -1.483574 1.523957 
1 1 1   14   26   10 o   17.031   0.7102  302.858   22.006  317.891   26.540  269.789   39.364   17.773   0.7467   16.289   1.2083 1.483500 1.420376 
1 1 1   14   26   11 o   14.367   0.7257  204.421   19.118  197.907   22.701  220.306   35.452   14.015   0.8099   14.719   1.2043 -0.7044106 1.451318 
1 1 1   14   26   12 o   19.619   0.6718  387.455   24.531  384.675   29.647  393.490   43.681   19.546   0.7584   19.692   1.1091 -0.1463318 1.343584 
1 1 1   14   26   13 o   22.577   0.6622  507.786   28.120  493.693   34.147  537.482   49.566   22.137   0.7713   23.017   1.0768 -0.8799362 1.324481 
1 1 1   14   26   14 o   17.845   0.7075  329.528   23.041  340.370   27.715  305.269   41.457   18.380   0.7539   17.309   1.1975 1.071152 1.415099 
1 1 1   14   26   15 o   10.607   0.8652  109.698   16.699  103.106   19.610  127.091   31.852   10.091   0.9716   11.123   1.4319 -1.031772 1.730407 
1 1 1   14   26   16 o   11.281   0.8771  130.513   18.147  131.341   21.762  128.624   32.879   11.388   0.9555   11.174   1.4712 0.2141285 1.754240 
1 1 1   14   26   17 o   10.972   0.9654  122.074   21.183  122.074   21.183   0.0000   0.0000   10.972   0.9654  ?   ?       ?      ? 
1 1 1   14   26   18 o   10.285   0.8965  112.347   17.319  121.794   21.698   95.762   28.750   10.952   0.9906   9.6186   1.4945 1.333424 1.792980 
1 1 1   14   26   19 o   22.972   0.6664  535.745   29.214  536.517   36.290  534.324   49.246   23.046   0.7873   22.899   1.0753 0.1469650 1.332742 
1 1 1   14   26   20 o   13.484   0.7437  180.938   19.349  169.471   24.036  202.049   32.615   12.920   0.9302   14.049   1.1608 -1.128674 1.487497 
1 1 1   14   26   21 o   3.4598   1.0765 -11.9400   13.884 -22.4352   16.782   10.828   24.717   2.4830   1.1885   4.4365   1.7953 -1.953483 2.153056 
1 1 1   14   26   22 o   16.244   0.7154  263.403   22.208  249.398   27.302  290.793   38.180   15.665   0.8714   16.822   1.1348 -1.156734 1.430788 
1 1 1   14   26   23 o   13.245   0.7522  181.059   16.992  181.944   19.534  178.306   34.450   13.404   0.7287   13.086   1.3163 0.3181381 1.504498 
1 1 1   14   26   24 o   8.3595   1.0015   69.475   14.173   64.577   16.211   85.360   29.196   7.9311   1.0220   8.7879   1.7227 -0.8568673 2.003062 
1 1 1   14   26   25 o   13.393   0.7400  181.238   17.319  177.447   20.023  192.499   34.508   13.215   0.7576   13.570   1.2715 -0.3552237 1.480054 
1 1 1   14   26   26 o   9.9047   0.9180   95.763   17.208   81.560   20.672  127.810   31.052   8.8436   1.1688   10.966   1.4159 -2.122196 1.835943 
1 1 1   14   26   27 o   17.171   0.7074  296.513   22.650  282.729   27.205  327.653   40.890   16.630   0.8180   17.712   1.1543 -1.081667 1.414762 
1 1 1   14   26   28 o   15.284   0.7242  238.564   20.657  231.481   24.926  254.094   36.909   15.026   0.8294   15.543   1.1873 -0.5170660 1.448372 
1 1 1   14   26   29 o   9.6157   0.8816   95.664   15.978   90.461   19.374  106.727   28.252   9.3059   1.0409   9.9255   1.4232 -0.6196079 1.763233 
1 1 1   14   26   30 o   4.9795   1.2212   25.241   14.483   18.489   18.079   37.337   24.196   4.3183   1.5902   5.6407   1.8539 -1.322410 2.442490 
1 1 1   14   26   31 o   4.2588   1.1409   16.743   14.580   27.612   17.743  -5.8591   25.587   4.8973   1.5864   3.6203   1.6402 1.276983 2.281841 
1 1 1   14   26   32 o   5.0042   1.1262   16.653   12.249   4.1050   13.957   58.701   25.550   3.1370   1.3167   6.8714   1.8274 -3.734410 2.252382 
1 1 1   14   26   33 o   4.7004   1.2389   23.748   12.908   24.229   13.938   20.852   34.220   4.5682   1.3963   4.8325   2.0468 -0.2643790 2.477713 
1 1 1   14   26   34 o   4.5494   1.2654   14.734   11.840   10.614   12.628   44.685   34.045   3.4102   1.3127   5.6885   2.1637 -2.278269 2.530786 
1 1 1   14   26   35 o   6.3360   1.2392   48.291   13.030   46.571   14.017   59.223   35.348   6.4963   1.0788   6.1757   2.2312 0.3206058 2.478311 
1 1 1   14   27    0 o   13.554   0.6673  190.805   16.487  199.207   19.877  172.276   29.519   14.075   0.7061   13.033   1.1325 1.042181 1.334557 
1 1 1   14   27    1 o   4.3145   1.0344   17.855   10.241   19.004   12.365   15.346   18.273   4.3081   1.3149   4.3209   1.5973 -0.1284313E-01 2.068888 
1 1 1   14   27    2 o   4.9600   1.0509   23.907   10.615   20.806   12.772   30.836   19.089   4.4833   1.3292   5.4368   1.6280 -0.9535279 2.101734 
1 1 1   14   27    3 o   23.488   0.7213  554.907   33.883  554.907   33.883   0.0000   0.0000   23.488   0.7213  ?   ?       ?      ? 
1 1 1   14   27    4 o   11.797   0.8074  140.184   19.050  140.184   19.050   0.0000   0.0000   11.797   0.8074  ?   ?       ?      ? 
1 1 1   14   27    5 o   26.887   0.7498  727.523   40.318  727.523   40.318   0.0000   0.0000   26.887   0.7498  ?   ?       ?      ? 
1 1 1   14   27    6 o   14.944   0.7602  224.820   22.721  224.820   22.721   0.0000   0.0000   14.944   0.7602  ?   ?       ?      ? 
1 1 1   14   27    7 o   42.734   0.9012  1861.42   76.959  1769.60  108.624  1953.95  109.050   41.657   1.3038   43.811   1.2446 -2.153732 1.802438 
1 1 1   14   27    8 o   7.5258   1.1320   57.501   16.981   36.197   22.400   86.284   26.037   5.8709   1.7648   9.1808   1.4180 -3.309925 2.263940 
1 1 1   14   27    9 o   27.343   0.7809  758.759   42.529  670.995   59.317  851.601   61.009   25.697   1.1542   28.988   1.0523 -3.291348 1.561856 
1 1 1   14   27   10 o   9.4115   0.9772   93.734   15.501   95.681   18.078   88.329   30.127   9.7286   0.9291   9.0944   1.7193 0.6342020 1.954329 
1 1 1   14   27   11 o   20.503   0.6536  411.040   25.210  385.853   30.414  466.337   45.064   19.566   0.7772   21.440   1.0509 -1.874212 1.307115 
1 1 1   14   27   12 o   20.699   0.6591  421.655   25.583  401.059   30.840  467.099   45.810   19.947   0.7730   21.451   1.0678 -1.503239 1.318237 
1 1 1   14   27   13 o   7.0212   1.0593   40.019   14.039   22.591   16.332   89.340   27.475   4.7271   1.5210   9.3153   1.4747 -4.588241 2.118581 
1 1 1   14   27   14 o   13.507   0.7533  173.685   18.830  156.527   22.251  216.973   35.341   12.439   0.8944   14.575   1.2124 -2.136127 1.506594 
1 1 1   14   27   15 o   22.909   0.6715  524.345   28.736  510.757   34.691  554.050   51.293   22.497   0.7710   23.322   1.0997 -0.8247719 1.343044 
1 1 1   14   27   16 o   6.2581   1.2366   44.732   15.765   51.018   18.557   28.434   29.881   6.9234   1.3885   5.5928   2.0467 1.330620 2.473200 
1 1 1   14   27   17 o   5.0363   1.2539   24.299   14.949   26.422   17.686   18.988   27.974   5.0422   1.5782   5.0304   1.9490 0.1176977E-01 2.507834 
1 1 1   14   27   18 o   28.433   0.5567  817.372   31.647  813.498   45.346  821.051   44.187   28.363   0.7994   28.503   0.7751 -0.1408672 1.113482 
1 1 1   14   27   19 o   9.5942   0.8390   98.395   14.752   61.995   20.719  135.818   21.009   7.6234   1.4109   11.565   0.9083 -3.941584 1.677958 
1 1 1   14   27   20 o   18.579   0.5651  349.700   20.990  353.446   30.159  346.180   29.232   18.673   0.8076   18.485   0.7907 0.1877537 1.130194 
1 1 1   14   27   21 o   19.143   0.6375  364.928   21.379  356.061   24.714  391.286   42.611   18.775   0.6582   19.511   1.0920 -0.7359924 1.275012 
1 1 1   14   27   22 o   15.955   0.6799  251.271   18.905  242.134   21.741  279.600   38.282   15.465   0.7029   16.445   1.1640 -0.9792948 1.359748 
1 1 1   14   27   23 o   10.530   0.8321  114.292   14.979  113.641   17.204  116.335   30.459   10.566   0.8141   10.493   1.4514 0.7372189E-01 1.664141 
1 1 1   14   27   24 o   14.320   0.7134  210.999   17.794  210.618   20.634  212.103   35.142   14.401   0.7164   14.239   1.2340 0.1619711 1.426856 
1 1 1   14   27   25 o   5.8037   1.2034   31.318   12.964   25.053   14.672   53.629   27.687   4.8000   1.4250   6.8075   1.9396 -2.007524 2.406813 
1 1 1   14   27   26 o   10.928   0.8849  131.108   17.163  138.617   20.490  113.448   31.421   11.617   0.8819   10.238   1.5345 1.378466 1.769864 
1 1 1   14   27   27 o   7.3546   1.1114   55.831   14.649   48.293   17.236   75.444   27.801   6.6202   1.3476   8.0890   1.7678 -1.468813 2.222889 
1 1 1   14   27   28 o   7.7400   1.0860   63.541   15.032   58.773   17.682   75.969   28.548   7.4432   1.1878   8.0369   1.8185 -0.5937071 2.172046 
1 1 1   14   27   29 o   10.336   0.8747  105.380   16.816   90.060   19.870  144.045   31.566   9.2180   1.0778   11.454   1.3779 -2.236276 1.749371 
1 1 1   14   27   30 o   8.5161   1.0681   86.848   16.255   94.919   19.990   71.092   27.930   9.4437   1.0584   7.5885   1.8557 1.855233 2.136293 
1 1 1   14   27   31 o   4.9394   1.1438   27.403   11.962   26.390   13.858   30.364   23.692   4.7873   1.3749   5.0915   1.8282 -0.3042231 2.287503 
1 1 1   14   27   32 o   3.5287   1.0602   6.8132   11.687   7.6410   13.388   4.1624   23.958   3.2736   1.3225   3.7838   1.6576 -0.5101233 2.120478 
1 1 1   14   27   33 o   8.7041   0.9387   81.329   13.644   76.064   15.584   98.613   28.237   8.4427   0.9230   8.9655   1.6350 -0.5228262 1.877498 
1 1 1   14   27   34 o   6.0509   1.1674   45.348   12.394   44.316   13.683   50.066   29.249   6.2333   1.1395   5.8686   2.0379 0.3646626 2.334878 
1 1 1   14   28    0 o   20.231   0.6119  410.126   23.220  405.038   28.223  420.789   40.852   20.068   0.7032   20.394   1.0016 -0.3263283 1.223780 
1 1 1   14   28    1 o   12.723   0.6524  159.335   15.542  152.126   18.723  175.309   27.872   12.292   0.7616   13.154   1.0594 -0.8619556 1.304767 
1 1 1   14   28    2 o   28.913   0.6475  823.381   35.269  784.768   42.719  906.043   62.504   27.917   0.7651   29.908   1.0449 -1.990921 1.295087 
1 1 1   14   28    3 o   17.364   0.7219  303.371   25.069  303.371   25.069   0.0000   0.0000   17.364   0.7219  ?   ?       ?      ? 
1 1 1   14   28    4 o   10.209   0.8464  105.139   17.283  105.139   17.283   0.0000   0.0000   10.209   0.8464  ?   ?       ?      ? 
1 1 1   14   28    5 o   32.778   0.7934  1082.77   52.009  1082.77   52.009   0.0000   0.0000   32.778   0.7934  ?   ?       ?      ? 
1 1 1   14   28    6 o   24.060   0.7441  583.010   35.807  583.010   35.807   0.0000   0.0000   24.060   0.7441  ?   ?       ?      ? 
1 1 1   14   28    7 o   10.654   0.9039  117.411   18.839   89.639   26.572  145.479   26.714   9.3446   1.4218   11.964   1.1164 -2.619354 1.807718 
1 1 1   14   28    8 o   3.4712   1.0550  -2.1791   13.470 -10.0584   18.923   5.9163   19.180   3.1109   1.4099   3.8314   1.5697 -0.7205288 2.109924 
1 1 1   14   28    9 o   26.031   0.7712  688.185   40.113  648.646   56.193  729.269   57.281   25.261   1.1123   26.801   1.0686 -1.540668 1.542415 
1 1 1   14   28   10 o   8.6796   0.9916   79.449   14.979   80.619   17.735   76.539   27.979   8.9184   0.9943   8.4407   1.7159 0.4777327 1.983128 
1 1 1   14   28   11 o   11.144   0.8013  120.579   16.459  112.015   19.474  141.994   30.793   10.518   0.9257   11.770   1.3081 -1.252018 1.602500 
1 1 1   14   28   12 o   20.136   0.6618  399.659   25.024  379.638   30.203  443.491   44.689   19.394   0.7787   20.877   1.0703 -1.482328 1.323587 
1 1 1   14   28   13 f   15.155   0.7146  224.595   20.099  210.968   23.959  256.970   36.929   14.447   0.8292   15.863   1.1640 -1.415607 1.429165 
1 1 1   14   28   14 o   20.449   0.6766  418.639   25.818  408.721   31.159  440.363   46.116   20.120   0.7744   20.779   1.1097 -0.6594677 1.353148 
1 1 1   14   28   15 o   5.5312   1.3363   30.108   17.338   28.309   21.915   33.117   28.349   5.2884   1.7656   5.7740   2.0062 -0.4855862 2.672534 
1 1 1   14   28   16 o   25.570   0.6693  652.901   32.595  628.056   40.029  701.799   56.156   24.917   0.8032   26.223   1.0707 -1.305946 1.338522 
1 1 1   14   28   17 o   16.931   0.7205  293.350   22.788  295.288   27.742  289.330   39.957   17.077   0.8123   16.784   1.1903 0.2924786 1.441067 
1 1 1   14   28   18 o   12.128   0.6538  150.521   15.728  128.838   22.250  172.174   22.235   11.234   0.9903   13.021   0.8538 -1.786820 1.307549 
1 1 1   14   28   19 o   17.287   0.6125  290.953   19.334  273.342   22.758  336.633   36.652   16.441   0.6921   18.132   1.0107 -1.690958 1.224951 
1 1 1   14   28   20 o   5.5344   1.1473   30.118   12.512   25.027   14.748   43.191   23.632   4.8323   1.4273   6.2366   1.7967 -1.404307 2.294618 
1 1 1   14   28   21 o   13.044   0.6981  166.003   16.369  155.837   19.067  194.497   31.921   12.387   0.7697   13.702   1.1648 -1.315502 1.396138 
1 1 1   14   28   22 o   3.6887   1.0983   5.2237   12.141   5.9621   13.859   2.7871   25.176   3.3276   1.3451   4.0497   1.7366 -0.7221529 2.196565 
1 1 1   14   28   23 o   7.7679   1.0371   62.111   13.671   58.786   15.663   72.745   28.011   7.5388   1.0388   7.9969   1.7954 -0.4580951 2.074237 
1 1 1   14   28   24 o   5.2215   1.0908   32.937   12.778   40.906   14.759   9.0851   25.534   6.1393   1.2446   4.3037   1.7917 1.835604 2.181577 
1 1 1   14   28   25 o   4.5995   1.1760   15.113   12.186   8.9649   13.831   36.457   25.769   3.4974   1.3661   5.7016   1.9145 -2.204229 2.351948 
1 1 1   14   28   26 o   11.057   0.9066  139.238   17.377  151.467   20.709  110.138   31.946   12.128   0.8538   9.9854   1.5996 2.142461 1.813223 
1 1 1   14   28   27 o   3.5997   1.0693   5.7169   12.858   11.306   15.227  -8.1702   24.002   3.7145   1.4383   3.4850   1.5827 0.2294939 2.138576 
1 1 1   14   28   28 o   7.7750   1.2247   72.523   18.328   73.387   23.841   71.275   28.658   7.9579   1.5537   7.5922   1.8937 0.3656907 2.449477 
1 1 1   14   28   29 o   7.1229   1.1455   60.554   15.436   62.683   18.759   56.091   27.166   7.5840   1.2368   6.6619   1.9284 0.9220595 2.290931 
1 1 1   14   28   30 o   3.9762   1.0599   11.616   14.195   28.579   16.764 -31.3562   26.682   4.9263   1.5356   3.0261   1.4612 1.900193 2.119759 
1 1 1   14   28   31 o   4.6019   0.9502   27.282   12.315   42.212   14.022 -23.0639   25.750   6.1043   1.1913   3.0995   1.4805 3.004823 1.900308 
1 1 1   14   28   32 o   19.064   0.6573  383.333   21.528  377.907   24.775  400.060   43.496   19.115   0.6480   19.012   1.1439 0.1027336 1.314691 
1 1 1   14   28   33 o   10.106   0.8135  106.982   14.078  100.075   16.027  130.318   29.457   9.7044   0.8258   10.507   1.4018 -0.8022614 1.626978 
1 1 1   14   29    0 o   13.799   0.6807  193.929   16.945  195.539   20.086  189.956   31.559   13.936   0.7207   13.662   1.1550 0.2733631 1.361352 
1 1 1   14   29    1 o   34.417   0.6761  1167.64   44.095  1105.71   53.680  1296.14   77.319   33.108   0.8107   35.726   1.0821 -2.617355 1.352106 
1 1 1   14   29    2 o   15.542   0.6678  245.211   18.891  246.360   22.506  242.472   34.755   15.642   0.7194   15.442   1.1253 0.1999397 1.335627 
1 1 1   14   29    3 o   7.8582   0.9659   62.517   15.180   62.517   15.180   0.0000   0.0000   7.8582   0.9659  ?   ?       ?      ? 
1 1 1   14   29    4 o   17.093   0.7300  294.265   24.956  294.265   24.956   0.0000   0.0000   17.093   0.7300  ?   ?       ?      ? 
1 1 1   14   29    5 o   16.998   0.7399  291.100   25.155  291.100   25.155   0.0000   0.0000   16.998   0.7399  ?   ?       ?      ? 
1 1 1   14   29    6 o   10.085   0.7484   98.808   14.451   88.855   17.672  118.899   25.107   9.3681   0.9432   10.802   1.1621 -1.434311 1.496700 
1 1 1   14   29    7 o   17.362   0.7495  306.702   25.999  292.405   36.940  320.736   36.598   16.953   1.0895   17.772   1.0297 -0.8185501 1.499070 
1 1 1   14   29    8 o   10.892   0.8608  121.368   18.743  118.150   26.639  124.523   26.375   10.745   1.2396   11.040   1.1945 -0.2949944 1.721516 
1 1 1   14   29    9 o   15.193   0.8065  235.877   24.422  240.535   33.380  230.512   35.825   15.369   1.0860   15.017   1.1928 0.3515234 1.613087 
1 1 1   14   29   10 f   11.712   0.8027  143.585   16.985  148.951   20.326  131.168   30.919   12.138   0.8373   11.287   1.3697 0.8506775 1.605355 
1 1 1   14   29   11 o   23.470   0.6720  565.989   29.421  579.358   35.923  538.754   51.273   23.961   0.7496   22.980   1.1156 0.9808693 1.344077 
1 1 1   14   29   12 f   6.2925   1.1231   45.988   13.858   52.857   16.186   27.126   26.821   7.1935   1.1250   5.3914   1.9442 1.802034 2.246215 
1 1 1   14   29   13 o   4.5803   1.1911   18.623   13.114   20.648   14.951   11.868   27.309   4.5070   1.4558   4.6536   1.8857 -0.1465774 2.382272 
1 1 1   14   29   14 o   18.347   0.6879  341.583   23.466  339.957   28.361  345.113   41.783   18.336   0.7733   18.358   1.1380 -0.2152634E-01 1.375894 
1 1 1   14   29   15 o   19.712   0.6682  383.587   24.786  361.953   29.941  430.694   44.181   18.907   0.7918   20.517   1.0767 -1.610031 1.336489 
1 1 1   14   29   16 o   22.832   0.6787  529.878   29.210  525.745   35.731  538.204   50.718   22.774   0.7845   22.890   1.1079 -0.1156158 1.357485 
1 1 1   14   29   17 o   11.468   0.8535  146.237   15.846  155.003   18.136  117.949   32.578   12.371   0.7330   10.566   1.5417 1.805532 1.707056 
1 1 1   14   29   18 o   22.992   0.5868  531.742   24.556  523.283   29.116  552.582   45.701   22.758   0.6397   23.226   0.9839 -0.4673233 1.173516 
1 1 1   14   29   19 o   12.635   0.6884  164.115   15.813  164.762   18.836  162.568   29.102   12.744   0.7390   12.527   1.1616 0.2165728 1.376739 
1 1 1   14   29   20 o   7.6735   0.9152   55.699   12.978   42.804   15.483   86.167   23.800   6.2924   1.2740   9.0546   1.3142 -2.762236 1.830389 
1 1 1   14   29   21 o   6.5930   0.9944   39.055   12.433   24.658   14.706   75.130   23.280   4.7697   1.4291   8.4164   1.3830 -3.646737 1.988755 
1 1 1   14   29   22 o   7.1238   1.0811   60.600   13.301   65.744   15.332   44.948   26.743   7.9864   0.9599   6.2613   1.9376 1.725117 2.162298 
1 1 1   14   29   23 o   10.462   0.8100  110.922   14.783  107.110   17.037  122.535   29.738   10.222   0.8334   10.703   1.3893 -0.4806700 1.620088 
1 1 1   14   29   24 o   3.0261   0.9751  -9.6906   11.076 -13.7958   12.751   2.9283   22.356   2.2503   1.0654   3.8020   1.6335 -1.551700 1.950252 
1 1 1   14   29   25 o   4.5910   1.1655   21.986   13.355   25.069   16.016   14.953   24.192   4.7580   1.5037   4.4241   1.7811 0.3338981 2.330929 
1 1 1   14   29   26 o   5.4021   1.1001   20.826   13.436   2.3715   15.844   68.059   25.348   3.2278   1.3807   7.5763   1.7130 -4.348535 2.200178 
1 1 1   14   29   27 o   3.7572   1.0888   9.9082   12.568   13.781   14.669  -0.7800   24.370   3.8096   1.4266   3.7048   1.6452 0.1047995 2.177613 
1 1 1   14   29   28 o   5.5052   1.2076   31.003   13.648   22.185   16.023   54.303   26.047   4.4514   1.5096   6.5590   1.8853 -2.107673 2.415224 
1 1 1   14   29   29 o   7.4524   1.1372   67.369   15.661   69.085   18.895   63.605   27.992   7.9312   1.1912   6.9737   1.9375 0.9574594 2.274408 
1 1 1   14   29   30 o   3.3715   1.0609   0.8494   13.712   3.7703   16.395  -5.9484   25.011   3.2608   1.3999   3.4822   1.5945 -0.2213795 2.121792 
1 1 1   14   29   31 o   3.5236   1.0638   7.5115   11.757   8.0485   13.395   5.7104   24.532   3.2573   1.3204   3.7899   1.6683 -0.5326219 2.127635 
1 1 1   14   30    0 f   24.468   0.6346  602.165   29.057  595.233   35.254  616.853   51.316   24.301   0.7254   24.635   1.0415 -0.3344936 1.269198 
1 1 1   14   30    1 o   8.4376   0.8911   74.571   13.040   75.400   15.404   72.474   24.500   8.6311   0.8923   8.2440   1.5426 0.3870668 1.782110 
1 1 1   14   30    2 o   9.4592   0.7461   89.621   13.298   86.963   16.173   95.165   23.362   9.2713   0.8722   9.6470   1.2108 -0.3757401 1.492277 
1 1 1   14   30    3 o   15.661   0.7400  247.345   23.179  247.345   23.179   0.0000   0.0000   15.661   0.7400  ?   ?       ?      ? 
1 1 1   14   30    4 o   10.722   0.8460  116.244   18.142  116.244   18.142   0.0000   0.0000   10.722   0.8460  ?   ?       ?      ? 
1 1 1   14   30    5 o   22.683   0.7374  518.913   33.451  518.913   33.451   0.0000   0.0000   22.683   0.7374  ?   ?       ?      ? 
1 1 1   14   30    6 o   23.050   0.7381  540.274   33.994  572.666   48.662  509.398   47.510   23.732   1.0253   22.369   1.0620 1.362768 1.476113 
1 1 1   14   30    7 o   23.685   0.7439  572.308   35.160  541.693   50.401  601.334   49.075   23.050   1.0933   24.320   1.0089 -1.270466 1.487705 
1 1 1   14   30    8 o   7.2716   1.1881   55.546   17.087   39.017   22.535   77.901   26.208   6.0214   1.7602   8.5218   1.5963 -2.500392 2.376281 
1 1 1   14   30    9 o   10.397   1.0354  113.225   20.071   74.530   27.113  160.145   29.855   8.2944   1.6917   12.500   1.1942 -4.205782 2.070754 
1 1 1   14   30   10 o   12.439   0.7607  154.848   17.378  150.244   20.677  165.919   32.067   12.178   0.8489   12.700   1.2625 -0.5210695 1.521399 
1 1 1   14   30   11 o   17.592   0.6843  314.569   22.317  313.996   26.929  315.827   39.876   17.623   0.7640   17.560   1.1354 0.6352234E-01 1.368528 
1 1 1   14   30   12 o   4.5818   1.1443   20.616   12.853   25.772   14.743   4.2830   26.240   4.9181   1.4197   4.2455   1.7949 0.6725793 2.288520 
1 1 1   14   30   13 o   19.649   0.6635  387.351   24.591  375.342   29.935  412.269   43.121   19.247   0.7777   20.052   1.0752 -0.8054428 1.326983 
1 1 1   14   30   14 o   11.109   0.7443  125.014   16.537  125.014   16.537   0.0000   0.0000   11.109   0.7443  ?   ?       ?      ? 
1 1 1   14   30   15 o   13.907   0.6808  195.611   18.936  195.611   18.936   0.0000   0.0000   13.907   0.6808  ?   ?       ?      ? 
1 1 1   14   30   16 o   15.471   0.6563  241.998   20.306  241.998   20.306   0.0000   0.0000   15.471   0.6563  ?   ?       ?      ? 
1 1 1   14   30   17 o   11.170   0.7818  126.858   17.464  126.858   17.464   0.0000   0.0000   11.170   0.7818  ?   ?       ?      ? 
1 1 1   14   30   18 o   14.483   0.6884  212.743   19.941  212.743   19.941   0.0000   0.0000   14.483   0.6884  ?   ?       ?      ? 
1 1 1   14   30   19 o   6.0155   0.9964   40.645   11.531   43.460   14.520   35.837   18.975   6.3613   1.1849   5.6697   1.6023 0.6915712 1.992849 
1 1 1   14   30   20 o   9.8580   0.7574   96.061   13.799   88.817   16.358  113.927   25.691   9.3046   0.8790   10.411   1.2338 -1.106857 1.514889 
1 1 1   14   30   21 o   12.911   0.6737  166.214   15.802  158.345   18.594  186.675   29.983   12.459   0.7462   13.363   1.1218 -0.9039965 1.347348 
1 1 1   14   30   22 o   13.366   0.6612  171.014   15.980  154.453   18.574  218.190   31.349   12.291   0.7556   14.441   1.0854 -2.150313 1.322499 
1 1 1   14   30   23 o   7.9153   1.0322   74.788   13.428   80.296   15.546   58.604   26.648   8.8143   0.8819   7.0162   1.8665 1.798081 2.064319 
1 1 1   14   30   24 o   12.918   0.7192  172.875   16.037  170.335   18.477  180.636   32.295   12.888   0.7168   12.948   1.2470 -0.6096745E-01 1.438392 
1 1 1   14   30   25 o   13.726   0.7248  195.971   18.793  188.668   22.920  210.954   32.829   13.462   0.8513   13.990   1.1733 -0.5272541 1.449598 
1 1 1   14   30   26 o   4.0524   1.1260   14.677   12.619   16.047   14.868   11.149   23.863   3.9725   1.4452   4.1323   1.7272 -0.1598604 2.252085 
1 1 1   14   30   27 o   7.2831   1.0590   54.643   13.927   42.186   16.422   86.542   26.279   6.0273   1.3906   8.5389   1.5975 -2.511537 2.117991 
1 1 1   14   30   28 f   3.6213   1.0874   7.4750   12.905   8.5725   15.339   4.8168   23.873   3.4529   1.4080   3.7898   1.6575 -0.3368826 2.174814 
1 1 1   14   30   29 o   6.9280   1.1583   54.867   15.309   41.318   18.734   82.097   26.558   5.7648   1.5786   8.0912   1.6954 -2.326363 2.316546 
1 1 1   14   30   30 o   7.2092   1.0926   61.783   13.867   59.119   16.099   69.438   27.294   7.2963   1.1033   7.1222   1.8862 0.1740961 2.185206 
1 1 1   14   31    0 o   33.013   0.6830  1109.59   42.486  1114.93   52.108  1098.99   73.382   33.219   0.7843   32.806   1.1184 0.4120865 1.366011 
1 1 1   14   31    1 o   19.533   0.6014  376.180   22.386  354.770   27.397  419.185   38.830   18.750   0.7306   20.317   0.9556 -1.566305 1.202889 
1 1 1   14   31    2 o   13.788   0.6305  186.553   16.645  172.746   20.429  213.814   28.707   13.075   0.7812   14.500   0.9898 -1.425782 1.261010 
1 1 1   14   31    3 o   18.432   0.7248  342.852   26.719  342.852   26.719   0.0000   0.0000   18.432   0.7248  ?   ?       ?      ? 
1 1 1   14   31    4 o   10.315   0.8536  107.780   17.610  107.780   17.610   0.0000   0.0000   10.315   0.8536  ?   ?       ?      ? 
1 1 1   14   31    5 o   9.6576   0.9050   94.651   17.481   94.651   17.481   0.0000   0.0000   9.6576   0.9050  ?   ?       ?      ? 
1 1 1   14   31    6 o   8.1352   1.0426   71.253   16.236   94.174   23.121   48.957   22.805   9.5760   1.2073   6.6944   1.7001 2.881621 2.085116 
1 1 1   14   31    7 o   18.602   0.7395  353.296   27.504  352.701   39.328  353.866   38.480   18.582   1.0582   18.622   1.0332 -0.3980446E-01 1.478962 
1 1 1   14   31    8 o   8.1045   1.1255   72.302   17.544   83.206   23.287   57.990   26.679   8.9711   1.2979   7.2378   1.8392 1.733281 2.251067 
1 1 1   14   31    9 o   8.9426   1.0720   83.886   18.655   72.854   24.880   98.053   28.194   8.2008   1.5742   9.6843   1.4557 -1.483539 2.144055 
1 1 1   14   31   10 o   15.040   0.6995  230.071   19.607  228.027   23.731  234.468   34.807   14.994   0.7913   15.086   1.1537 -0.9152126E-01 1.398975 
1 1 1   14   31   11 o   18.107   0.6246  325.479   19.601  317.221   22.528  351.203   39.763   17.726   0.6355   18.488   1.0754 -0.7620602 1.249109 
1 1 1   14   31   12 o   6.4560   1.0488   42.815   13.543   42.815   13.543   0.0000   0.0000   6.4560   1.0488  ?   ?       ?      ? 
1 1 1   14   31   13 o   6.8559   1.0080   48.230   13.822   48.230   13.822   0.0000   0.0000   6.8559   1.0080  ?   ?       ?      ? 
1 1 1   14   31   14 o   9.2068   0.8220   86.313   15.136   86.313   15.136   0.0000   0.0000   9.2068   0.8220  ?   ?       ?      ? 
1 1 1   14   31   15 o   3.3055   1.2857   7.7174   12.210   7.7174   12.210   0.0000   0.0000   3.3055   1.2857  ?   ?       ?      ? 
1 1 1   14   31   16 o   9.8705   0.7906   99.329   15.607   99.329   15.607   0.0000   0.0000   9.8705   0.7906  ?   ?       ?      ? 
1 1 1   14   31   17 o   16.899   0.6546  289.540   22.124  289.540   22.124   0.0000   0.0000   16.899   0.6546  ?   ?       ?      ? 
1 1 1   14   31   18 o   15.902   0.6670  256.713   21.212  256.713   21.212   0.0000   0.0000   15.902   0.6670  ?   ?       ?      ? 
1 1 1   14   31   19 o   8.6007   0.7615   78.392   12.457   81.752   15.624   72.530   20.639   8.9171   0.8761   8.2842   1.2457 0.6329832 1.522911 
1 1 1   14   31   20 o   10.422   0.6822  112.485   13.500  112.168   16.675  113.089   23.001   10.460   0.7971   10.385   1.1074 0.7521534E-01 1.364469 
1 1 1   14   31   21 o   14.424   0.6245  206.921   16.459  195.702   19.418  235.546   31.016   13.843   0.7014   15.005   1.0336 -1.161943 1.249064 
1 1 1   14   31   22 o   7.1097   0.9598   47.657   12.458   35.107   14.580   81.612   23.982   5.5874   1.3248   8.6320   1.3891 -3.044594 1.919606 
1 1 1   14   31   23 o   3.6326   1.0525   5.2567   11.019   0.3621   12.842   18.914   21.453   2.8391   1.2290   4.4260   1.7090 -1.586986 2.105004 
1 1 1   14   31   24 o   3.3076   1.0155   0.2890   11.055  -3.0397   12.865   9.6849   21.614   2.6648   1.1886   3.9505   1.6469 -1.285775 2.030997 
1 1 1   14   31   25 o   4.5879   1.0748   25.081   12.542   33.518   14.889   4.4725   23.270   5.3764   1.3782   3.7995   1.6495 1.576951 2.149504 
1 1 1   14   31   26 o   3.6825   1.0797   4.7094   12.058  -2.2057   14.221   22.398   22.745   2.8114   1.2522   4.5537   1.7593 -1.742289 2.159422 
1 1 1   14   31   27 o   7.0951   1.1963   70.157   20.229   18.796   31.766  105.196   26.238   4.6066   1.9623   9.5837   1.3689 -4.977088 2.392592 
1 1 1   14   31   28 o   3.3794   1.0667   0.5708   14.268  -0.5526   18.089   2.4210   23.214   3.1601   1.4095   3.5987   1.6015 -0.4385767 2.133430 
1 1 1   14   32    0 o   10.964   0.6937  122.645   14.612  122.862   18.306  122.263   24.257   11.007   0.8315   10.922   1.1105 0.8590889E-01 1.387323 
1 1 1   14   32    1 o   16.145   0.6264  267.956   19.074  274.631   23.547  255.214   32.532   16.486   0.7142   15.804   1.0293 0.6817970 1.252750 
1 1 1   14   32    2 o   18.805   0.6342  369.364   22.249  389.332   27.418  330.864   38.072   19.631   0.6983   17.978   1.0588 1.652441 1.268375 
1 1 1   14   32    3 o   13.747   0.7576  191.330   20.828  191.330   20.828   0.0000   0.0000   13.747   0.7576  ?   ?       ?      ? 
1 1 1   14   32    4 o   16.177   0.7440  264.914   24.071  264.914   24.071   0.0000   0.0000   16.177   0.7440  ?   ?       ?      ? 
1 1 1   14   32    5 o   13.860   0.7771  194.761   21.541  194.761   21.541   0.0000   0.0000   13.860   0.7771  ?   ?       ?      ? 
1 1 1   14   32    6 o   5.8422   1.1328   35.676   14.591   56.485   21.421   17.667   19.928   7.1963   1.5352   4.4881   1.6663 2.708190 2.265697 
1 1 1   14   32    7 o   14.496   0.6885  225.137   18.642  250.096   23.440  182.182   30.750   15.709   0.7461   13.284   1.1574 2.425200 1.377057 
1 1 1   14   32    8 o   7.3745   1.1110   56.053   16.386   56.053   16.386   0.0000   0.0000   7.3745   1.1110  ?   ?       ?      ? 
1 1 1   14   32    9 o   5.0945   1.2287   27.979   12.374   27.979   12.374   0.0000   0.0000   5.0945   1.2287  ?   ?       ?      ? 
1 1 1   14   32   10 o   10.569   0.7292  113.282   15.414  113.282   15.414   0.0000   0.0000   10.569   0.7292  ?   ?       ?      ? 
1 1 1   14   32   11 o   14.549   0.6541  214.196   19.032  214.196   19.032   0.0000   0.0000   14.549   0.6541  ?   ?       ?      ? 
1 1 1   14   32   12 o   10.701   0.7316  116.343   15.659  116.343   15.659   0.0000   0.0000   10.701   0.7316  ?   ?       ?      ? 
1 1 1   14   32   13 o   3.1386   1.2461   6.1061   11.676   6.1061   11.676   0.0000   0.0000   3.1386   1.2461  ?   ?       ?      ? 
1 1 1   14   32   14 f   8.6298   0.8315   76.135   14.351   76.135   14.351   0.0000   0.0000   8.6298   0.8315  ?   ?       ?      ? 
1 1 1   14   32   15 o   11.164   0.7265  126.855   16.221  126.855   16.221   0.0000   0.0000   11.164   0.7265  ?   ?       ?      ? 
1 1 1   14   32   16 o   21.507   0.6237  468.981   26.830  468.981   26.830   0.0000   0.0000   21.507   0.6237  ?   ?       ?      ? 
1 1 1   14   32   17 o   5.1187   1.2788   28.854   13.054   28.854   13.054   0.0000   0.0000   5.1187   1.2788  ?   ?       ?      ? 
1 1 1   14   32   18 o   13.528   0.6982  186.661   18.892  186.661   18.892   0.0000   0.0000   13.528   0.6982  ?   ?       ?      ? 
1 1 1   14   32   19 o   4.4063   1.0571   19.195   10.707   15.180   13.208   26.892   18.288   3.8922   1.3684   4.9205   1.6115 -1.028227 2.114138 
1 1 1   14   32   20 o   6.1679   0.9296   44.288   10.941   50.306   13.780   34.025   17.996   6.9200   0.9956   5.4159   1.5701 1.504148 1.859146 
1 1 1   14   32   21 o   9.1048   0.7173   86.956   12.553   84.964   15.667   90.528   20.981   9.0276   0.8678   9.1820   1.1425 -0.1544867 1.434667 
1 1 1   14   32   22 o   4.3336   0.9704   21.362   11.137   32.918   13.501  -3.2385   19.699   5.3912   1.2726   3.2761   1.4653 2.115092 1.940822 
1 1 1   14   32   23 o   3.0591   0.9673  -4.6674   11.036  -9.0903   13.121   6.0307   20.407   2.4272   1.1269   3.6909   1.5725 -1.263680 1.934604 
1 1 1   14   32   24 o   5.6745   1.2000   40.876   14.859   45.794   19.104   33.343   23.641   6.1541   1.5523   5.1950   1.8304 0.9591236 2.399981 
1 1 1   14   32   25 o   3.9792   1.1037   14.232   13.769   23.873   17.207  -2.9307   22.957   4.5111   1.5633   3.4473   1.5585 1.063716 2.207397 
1 1 1   14   32   26 o   5.0439   1.1866   29.056   14.140   17.714   17.940   47.660   22.976   4.0791   1.5661   6.0088   1.7831 -1.929739 2.373185 
1 1 1   14   32   27 o   5.1550   1.2279   33.593   14.688   27.669   18.666   43.226   23.803   4.6927   1.6281   5.6174   1.8385 -0.9247813 2.455729 
1 1 1   14   33    0 o   25.750   0.6415  684.243   31.262  701.250   38.735  652.471   52.944   26.303   0.7363   25.197   1.0506 1.105806 1.282949 
1 1 1   14   33    1 o   10.289   0.7008  108.926   13.710  109.950   17.005  107.025   23.178   10.398   0.8177   10.180   1.1384 0.2182322 1.401614 
1 1 1   14   33    2 o   15.862   0.5963  260.748   16.580  266.020   19.389  246.403   31.982   16.237   0.5971   15.488   1.0324 0.7481937 1.192651 
1 1 1   14   33    3 f   11.054   0.8040  124.230   17.776  124.230   17.776   0.0000   0.0000   11.054   0.8040  ?   ?       ?      ? 
1 1 1   14   33    4 o   19.068   0.7307  368.684   27.865  368.684   27.865   0.0000   0.0000   19.068   0.7307  ?   ?       ?      ? 
1 1 1   14   33    5 o   6.1943   1.2308   41.181   14.711   41.181   14.711   0.0000   0.0000   6.1943   1.2308  ?   ?       ?      ? 
1 1 1   14   33    6 o   14.431   0.7813  211.780   22.550  211.780   22.550   0.0000   0.0000   14.431   0.7813  ?   ?       ?      ? 
1 1 1   14   33    7 o   3.6658   1.3853   10.948   13.898   10.948   13.898   0.0000   0.0000   3.6658   1.3853  ?   ?       ?      ? 
1 1 1   14   33    8 o   3.2543   1.3258   5.2066   13.585   5.2066   13.585   0.0000   0.0000   3.2543   1.3258  ?   ?       ?      ? 
1 1 1   14   33    9 o   23.765   0.6151  571.445   29.237  571.445   29.237   0.0000   0.0000   23.765   0.6151  ?   ?       ?      ? 
1 1 1   14   33   10 o   15.147   0.6382  232.436   19.335  232.436   19.335   0.0000   0.0000   15.147   0.6382  ?   ?       ?      ? 
1 1 1   14   33   11 f   3.7066   1.2982   13.239   11.882   13.239   11.882   0.0000   0.0000   3.7066   1.2982  ?   ?       ?      ? 
1 1 1   14   33   12 o   16.182   0.6351  265.477   20.554  265.477   20.554   0.0000   0.0000   16.182   0.6351  ?   ?       ?      ? 
1 1 1   14   33   13 o   12.055   0.6886  147.808   16.603  147.808   16.603   0.0000   0.0000   12.055   0.6886  ?   ?       ?      ? 
1 1 1   14   33   14 o   9.0247   0.8011   83.429   14.460   83.429   14.460   0.0000   0.0000   9.0247   0.8011  ?   ?       ?      ? 
1 1 1   14   33   15 o   3.6546   1.3024   12.809   12.002   12.809   12.002   0.0000   0.0000   3.6546   1.3024  ?   ?       ?      ? 
1 1 1   14   33   16 o   6.9388   0.9615   50.072   13.343   50.072   13.343   0.0000   0.0000   6.9388   0.9615  ?   ?       ?      ? 
1 1 1   14   33   17 o   11.960   0.6972  146.363   16.677  146.363   16.677   0.0000   0.0000   11.960   0.6972  ?   ?       ?      ? 
1 1 1   14   33   18 f   9.0608   0.8400   85.232   15.222   85.232   15.222   0.0000   0.0000   9.0608   0.8400  ?   ?       ?      ? 
1 1 1   14   33   19 o   8.8409   0.9161   81.914   16.198   81.914   16.198   0.0000   0.0000   8.8409   0.9161  ?   ?       ?      ? 
1 1 1   14   33   20 o   6.2193   0.9969   39.443   11.937   25.253   14.583   68.256   20.780   4.6934   1.4269   7.7451   1.3927 -3.051683 1.993898 
1 1 1   14   33   21 o   4.9671   0.9688   29.485   10.782   40.906   14.296   14.424   16.418   6.0254   1.2280   3.9088   1.4988 2.116578 1.937603 
1 1 1   14   33   22 o   9.2095   0.7235   90.771   12.943   89.578   16.447   92.711   20.975   9.2064   0.8932   9.2126   1.1384 -0.6192207E-02 1.446979 
1 1 1   14   33   23 o   8.6223   0.9128   87.143   13.594   91.694   16.327   76.858   24.544   9.3052   0.8773   7.9394   1.6010 1.365810 1.825586 
1 1 1   14   33   24 o   9.6249   0.8929  105.714   16.686  109.070   21.535  100.672   26.395   9.9693   1.0800   9.2805   1.4221 0.6888723 1.785710 
1 1 1   14   33   25 o   5.7278   1.1688   43.820   14.348   48.964   18.233   35.452   23.255   6.3045   1.4726   5.1511   1.8153 1.153363 2.337546 
1 1 1   14   34    0 o   24.160   0.6006  590.201   29.020  590.201   29.020   0.0000   0.0000   24.160   0.6006  ?   ?       ?      ? 
1 1 1   14   34    1 o   23.924   0.6019  578.789   28.800  578.789   28.800   0.0000   0.0000   23.924   0.6019  ?   ?       ?      ? 
1 1 1   14   34    2 o   10.000   0.6864  101.479   13.729  101.479   13.729   0.0000   0.0000   10.000   0.6864  ?   ?       ?      ? 
1 1 1   14   34    3 o   8.8795   0.7383   80.205   13.111   80.205   13.111   0.0000   0.0000   8.8795   0.7383  ?   ?       ?      ? 
1 1 1   14   34    4 o   11.368   0.8103  131.934   18.421  131.934   18.421   0.0000   0.0000   11.368   0.8103  ?   ?       ?      ? 
1 1 1   14   34    5 o   9.8119   0.8826   98.699   17.320   98.699   17.320   0.0000   0.0000   9.8119   0.8826  ?   ?       ?      ? 
1 1 1   14   34    6 o   3.3391   1.3280   7.0620   13.280   7.0620   13.280   0.0000   0.0000   3.3391   1.3280  ?   ?       ?      ? 
1 1 1   14   34    7 o   17.075   0.7534  297.138   25.727  297.138   25.727   0.0000   0.0000   17.075   0.7534  ?   ?       ?      ? 
1 1 1   14   34    8 o   9.9578   0.8895  101.894   17.714  101.894   17.714   0.0000   0.0000   9.9578   0.8895  ?   ?       ?      ? 
1 1 1   14   34    9 o   7.3591   0.8618   55.610   12.684   55.610   12.684   0.0000   0.0000   7.3591   0.8618  ?   ?       ?      ? 
1 1 1   14   34   10 o   4.5476   1.2483   22.607   11.698   22.607   11.698   0.0000   0.0000   4.5476   1.2483  ?   ?       ?      ? 
1 1 1   14   34   11 o   15.186   0.6308  234.233   19.158  234.233   19.158   0.0000   0.0000   15.186   0.6308  ?   ?       ?      ? 
1 1 1   14   34   12 o   11.635   0.6951  138.078   16.175  138.078   16.175   0.0000   0.0000   11.635   0.6951  ?   ?       ?      ? 
1 1 1   14   34   13 o   7.9880   0.8419   65.802   13.450   65.802   13.450   0.0000   0.0000   7.9880   0.8419  ?   ?       ?      ? 
1 1 1   14   34   14 o   6.8862   0.9588   49.516   13.204   49.516   13.204   0.0000   0.0000   6.8862   0.9588  ?   ?       ?      ? 
1 1 1   14   34   15 f   3.8262   1.3425   14.996   12.708   14.996   12.708   0.0000   0.0000   3.8262   1.3425  ?   ?       ?      ? 
1 1 1   14   34   16 o   7.4325   0.9394   58.013   13.965   58.013   13.965   0.0000   0.0000   7.4325   0.9394  ?   ?       ?      ? 
1 1 1   14   34   17 o   4.8064   1.2935   26.244   12.708   26.244   12.708   0.0000   0.0000   4.8064   1.2935  ?   ?       ?      ? 
1 1 1   14   34   18 o   4.9076   1.2945   27.504   12.888   27.504   12.888   0.0000   0.0000   4.9076   1.2945  ?   ?       ?      ? 
1 1 1   14   34   19 o   10.359   0.8134  112.048   16.853  112.048   16.853   0.0000   0.0000   10.359   0.8134  ?   ?       ?      ? 
1 1 1   14   34   20 o   6.1920   0.9950   43.759   11.631   39.920   14.422   50.902   19.673   5.8960   1.2611   6.4879   1.5393 -0.5918818 1.989952 
1 1 1   14   34   21 o   3.3924   0.9668   2.6143   10.534  -8.2670   13.235   21.427   17.402   2.4468   1.1344   4.3380   1.5657 -1.891124 1.933528 
1 1 1   14   34   22 o   3.4527   0.9611   9.3056   9.9809   2.8977   13.518   16.986   14.799   2.9694   1.2729   3.9359   1.4403 -0.9664712 1.922181 
1 1 1   14   34   23 o   7.6126   0.9636   73.746   12.778   83.319   15.564   53.954   22.379   8.8182   0.8825   6.4069   1.7133 2.411355 1.927189 
1 1 1   14   35    0 o   9.5512   0.6511   91.185   11.933   84.605   14.699  103.904   20.438   9.0930   0.8082   10.009   1.0209 -0.9163361 1.302129 
1 1 1   14   35    1 o   4.9082   1.1873   26.254   11.528   26.254   11.528   0.0000   0.0000   4.9082   1.1873  ?   ?       ?      ? 
1 1 1   14   35    2 o   12.049   0.6283  147.256   15.142  147.256   15.142   0.0000   0.0000   12.049   0.6283  ?   ?       ?      ? 
1 1 1   14   35    3 o   5.7626   0.9604   34.338   11.068   34.338   11.068   0.0000   0.0000   5.7626   0.9604  ?   ?       ?      ? 
1 1 1   14   35    4 o   10.835   0.8250  120.409   17.878  120.409   17.878   0.0000   0.0000   10.835   0.8250  ?   ?       ?      ? 
1 1 1   14   35    5 o   10.962   0.8271  123.335   18.133  123.335   18.133   0.0000   0.0000   10.962   0.8271  ?   ?       ?      ? 
1 1 1   14   35    6 o   15.331   0.7573  240.397   23.221  240.397   23.221   0.0000   0.0000   15.331   0.7573  ?   ?       ?      ? 
1 1 1   14   35    7 o   8.1438   0.9739   68.905   15.863   68.905   15.863   0.0000   0.0000   8.1438   0.9739  ?   ?       ?      ? 
1 1 1   14   35    8 o   10.960   0.8447  123.781   18.517  123.781   18.517   0.0000   0.0000   10.960   0.8447  ?   ?       ?      ? 
1 1 1   14   35    9 o   9.5578   0.7394   93.587   14.134   93.587   14.134   0.0000   0.0000   9.5578   0.7394  ?   ?       ?      ? 
1 1 1   14   35   10 o   8.9482   0.7759   82.374   13.886   82.374   13.886   0.0000   0.0000   8.9482   0.7759  ?   ?       ?      ? 
1 1 1   14   35   11 o   5.4644   1.1772   33.044   12.485   33.044   12.485   0.0000   0.0000   5.4644   1.1772  ?   ?       ?      ? 
1 1 1   14   35   12 o   5.9590   1.1112   38.925   12.756   38.925   12.756   0.0000   0.0000   5.9590   1.1112  ?   ?       ?      ? 
1 1 1   14   35   13 o   3.7232   1.3054   14.232   12.016   14.232   12.016   0.0000   0.0000   3.7232   1.3054  ?   ?       ?      ? 
1 1 1   14   35   14 o   12.545   0.6943  161.852   17.421  161.852   17.421   0.0000   0.0000   12.545   0.6943  ?   ?       ?      ? 
1 1 1   14   35   15 o   7.8368   0.8872   64.386   13.906   64.386   13.906   0.0000   0.0000   7.8368   0.8872  ?   ?       ?      ? 
1 1 1   14   35   16 o   3.2665   1.2746   8.7070   12.029   8.7070   12.029   0.0000   0.0000   3.2665   1.2746  ?   ?       ?      ? 
1 1 1   14   35   17 f   4.3017   1.3236   21.252   12.500   21.252   12.500   0.0000   0.0000   4.3017   1.3236  ?   ?       ?      ? 
1 1 1   14   35   18 o   2.0173   0.9648 -13.0767   11.004 -13.0767   11.004   0.0000   0.0000   2.0173   0.9648  ?   ?       ?      ? 
1 1 1   14   35   19 o   4.3077   1.3850   21.711   13.543   21.711   13.543   0.0000   0.0000   4.3077   1.3850  ?   ?       ?      ? 
1 1 1   14   35   20 o   3.6012   1.3512   13.326   13.172   13.326   13.172   0.0000   0.0000   3.6012   1.3512  ?   ?       ?      ? 
1 1 1   14   36    0 o   3.9325   0.9930   15.106   9.6357   14.858   12.119   15.533   15.887   3.8213   1.3127   4.0437   1.4904 -0.2223845 1.986069 
1 1 1   14   36    1 o   5.8244   1.1350   36.914   12.746   36.914   12.746   0.0000   0.0000   5.8244   1.1350  ?   ?       ?      ? 
1 1 1   14   36    2 o   10.689   0.7035  116.826   15.040  116.826   15.040   0.0000   0.0000   10.689   0.7035  ?   ?       ?      ? 
1 1 1   14   36    3 o   10.478   0.7334  112.549   15.369  112.549   15.369   0.0000   0.0000   10.478   0.7334  ?   ?       ?      ? 
1 1 1   14   36    4 o   5.3149   1.3322   31.776   14.133   31.776   14.133   0.0000   0.0000   5.3149   1.3322  ?   ?       ?      ? 
1 1 1   14   36    5 o   5.2970   1.4705   32.175   16.130   32.175   16.130   0.0000   0.0000   5.2970   1.4705  ?   ?       ?      ? 
1 1 1   14   36    6 o   10.197   1.4655  115.862   29.886  115.862   29.886   0.0000   0.0000   10.197   1.4655  ?   ?       ?      ? 
1 1 1   14   36    7 f   4.7759   1.6044   25.802   18.096   25.802   18.096   0.0000   0.0000   4.7759   1.6044  ?   ?       ?      ? 
1 1 1   14   36    8 o   21.266   0.7949  468.481   33.809  468.481   33.809   0.0000   0.0000   21.266   0.7949  ?   ?       ?      ? 
1 1 1   14   36    9 o   9.0019   0.7831   83.899   14.098   83.899   14.098   0.0000   0.0000   9.0019   0.7831  ?   ?       ?      ? 
1 1 1   14   36   10 o   3.8878   1.3855   15.566   13.583   15.566   13.583   0.0000   0.0000   3.8878   1.3855  ?   ?       ?      ? 
1 1 1   14   36   11 o   7.8813   1.0354   66.167   16.321   66.167   16.321   0.0000   0.0000   7.8813   1.0354  ?   ?       ?      ? 
1 1 1   14   36   12 o   4.1974   1.2950   19.822   11.957   19.822   11.957   0.0000   0.0000   4.1974   1.2950  ?   ?       ?      ? 
1 1 1   14   36   13 o   4.2131   1.3072   20.140   12.164   20.140   12.164   0.0000   0.0000   4.2131   1.3072  ?   ?       ?      ? 
1 1 1   14   36   14 o   2.5368   1.1202  -1.3898   11.146  -1.3898   11.146   0.0000   0.0000   2.5368   1.1202  ?   ?       ?      ? 
1 1 1   14   36   15 o   3.7069   1.3055   14.722   12.026   14.722   12.026   0.0000   0.0000   3.7069   1.3055  ?   ?       ?      ? 
1 1 1   14   36   16 o   8.3686   0.8603   74.182   14.399   74.182   14.399   0.0000   0.0000   8.3686   0.8603  ?   ?       ?      ? 
1 1 1   14   36   17 o   9.9623   0.7694  104.351   15.331  104.351   15.331   0.0000   0.0000   9.9623   0.7694  ?   ?       ?      ? 
1 1 1   14   36   18 o   6.6617   1.0153   48.574   13.527   48.574   13.527   0.0000   0.0000   6.6617   1.0153  ?   ?       ?      ? 
1 1 1   14   37    0 o   6.2088   0.9210   42.727   10.686   40.708   13.278   46.441   18.006   6.0804   1.1336   6.3373   1.4518 -0.2569017 1.841909 
1 1 1   14   37    1 f   5.4903   1.4555   35.021   16.241   35.021   16.241   0.0000   0.0000   5.4903   1.4555  ?   ?       ?      ? 
1 1 1   14   37    2 o   11.658   0.6808  139.571   15.873  139.571   15.873   0.0000   0.0000   11.658   0.6808  ?   ?       ?      ? 
1 1 1   14   37    3 o   8.1693   0.8459   69.540   13.821   69.540   13.821   0.0000   0.0000   8.1693   0.8459  ?   ?       ?      ? 
1 1 1   14   37    4 o   14.147   0.8601  208.927   24.334  208.927   24.334   0.0000   0.0000   14.147   0.8601  ?   ?       ?      ? 
1 1 1   14   37    5 o   12.480   0.9355  163.988   23.350  163.988   23.350   0.0000   0.0000   12.480   0.9355  ?   ?       ?      ? 
1 1 1   14   37    6 o   8.4754   1.2111   78.350   20.529   78.350   20.529   0.0000   0.0000   8.4754   1.2111  ?   ?       ?      ? 
1 1 1   14   37    7 o   9.1652   1.0111   89.483   18.533   89.483   18.533   0.0000   0.0000   9.1652   1.0111  ?   ?       ?      ? 
1 1 1   14   37    8 o   7.3967   1.5056   64.416   21.515   64.416   21.515   0.0000   0.0000   7.3967   1.5056  ?   ?       ?      ? 
1 1 1   14   37    9 f   6.7349   1.6862   56.150   22.661   56.150   22.661   0.0000   0.0000   6.7349   1.6862  ?   ?       ?      ? 
1 1 1   14   37   10 o   10.479   1.1320  120.140   23.724  120.140   23.724   0.0000   0.0000   10.479   1.1320  ?   ?       ?      ? 
1 1 1   14   37   11 o   11.409   1.1525  143.313   26.298  143.313   26.298   0.0000   0.0000   11.409   1.1525  ?   ?       ?      ? 
1 1 1   14   37   12 o   5.4605   1.8163   38.669   23.199   38.669   23.199   0.0000   0.0000   5.4605   1.8163  ?   ?       ?      ? 
1 1 1   14   37   13 o   6.9579   1.8271   63.924   25.751   63.924   25.751   0.0000   0.0000   6.9579   1.8271  ?   ?       ?      ? 
1 1 1   14   37   14 o   11.609   1.2398  153.161   28.784  153.161   28.784   0.0000   0.0000   11.609   1.2398  ?   ?       ?      ? 
1 1 1   14   37   15 o   6.5869   1.3441   51.710   17.108   51.710   17.108   0.0000   0.0000   6.5869   1.3441  ?   ?       ?      ? 
1 1 1   14   38    0 o   12.476   0.6307  173.131   14.274  189.893   17.507  139.894   24.652   13.584   0.6444   11.368   1.0843 2.215754 1.261345 
1 1 1   14   38    1 o   19.164   0.5506  382.997   19.600  382.956   23.733  383.083   34.759   19.312   0.6145   19.017   0.9139 0.2954044 1.101276 
1 1 1   14   38    2 o   5.8971   1.0796   38.586   12.264   38.586   12.264   0.0000   0.0000   5.8971   1.0796  ?   ?       ?      ? 
1 1 1   14   38    3 f   5.5095   1.1997   34.570   12.844   34.570   12.844   0.0000   0.0000   5.5095   1.1997  ?   ?       ?      ? 
1 1 1   14   38    4 o   9.3066   1.0638   93.938   19.800   93.938   19.800   0.0000   0.0000   9.3066   1.0638  ?   ?       ?      ? 
1 1 1   14   38    5 o   3.4055   1.3912   8.2281   15.010   8.2281   15.010   0.0000   0.0000   3.4055   1.3912  ?   ?       ?      ? 
1 1 1   14   38    6 o   2.8078   1.2933  -7.8722   16.792  -7.8722   16.792   0.0000   0.0000   2.8078   1.2933  ?   ?       ?      ? 
1 1 1   14   38    7 o   3.4555   1.3857   9.6679   14.581   9.6679   14.581   0.0000   0.0000   3.4555   1.3857  ?   ?       ?      ? 
1 1 1   14   38    8 o   7.1122   2.3729   79.613   39.585   79.613   39.585   0.0000   0.0000   7.1122   2.3729  ?   ?       ?      ? 
1 1 1   14   38    9 f   6.0918   1.7239   48.419   21.948   48.419   21.948   0.0000   0.0000   6.0918   1.7239  ?   ?       ?      ? 
1 1 1   14   38   10 o   3.7865   1.5942   10.774   20.561   10.774   20.561   0.0000   0.0000   3.7865   1.5942  ?   ?       ?      ? 
1 1 1   14   38   11 o   7.9732   1.5529   78.875   23.873   78.875   23.873   0.0000   0.0000   7.9732   1.5529  ?   ?       ?      ? 
1 1 1   14   39    0 f   9.7734   0.6633  103.082   12.083  103.711   14.728  101.788   21.132   9.9501   0.7401   9.5967   1.1010 0.3533659 1.326628 
1 1 1   14   39    1 o   9.5539   0.6538   94.698   12.039   85.935   14.883  111.284   20.477   9.0041   0.8265   10.104   1.0133 -1.099496 1.307628 
1 1 1   14   39    2 o   9.4306   0.7440   93.315   14.032   93.315   14.032   0.0000   0.0000   9.4306   0.7440  ?   ?       ?      ? 
1 1 1   14   39    3 o   6.6482   1.0143   48.300   13.487   48.300   13.487   0.0000   0.0000   6.6482   1.0143  ?   ?       ?      ? 
1 1 1   14   39    4 o   9.4132   1.0424   97.402   19.624   97.402   19.624   0.0000   0.0000   9.4132   1.0424  ?   ?       ?      ? 
1 1 1   14   39    5 o   3.8852   1.4521   16.513   15.184   16.513   15.184   0.0000   0.0000   3.8852   1.4521  ?   ?       ?      ? 
1 1 1   15    0    0 o  106.234   2.4148 11356.60  512.465 11356.60  512.465   0.0000   0.0000  106.234   2.4148  106.234   2.4148 -0.000000 0.000000 
1 1 1   15    0    1 o   11.893   1.1062  145.217   25.788  145.217   25.788   0.0000   0.0000   11.893   1.1062   11.893   1.1062 -0.000000 0.000000 
1 1 1   15    0    2 o   11.851   1.0878  144.086   25.282  144.086   25.282   0.0000   0.0000   11.851   1.0878   11.851   1.0878 -0.000000 0.000000 
1 1 1   15    0    3 o   24.435   1.0202  600.667   49.661  600.667   49.661   0.0000   0.0000   24.435   1.0202   24.435   1.0202 -0.000000 0.000000 
1 1 1   15    0    4 o   36.125   1.1389  1310.12   82.103  1310.12   82.103   0.0000   0.0000   36.125   1.1389   36.125   1.1389 -0.000000 0.000000 
1 1 1   15    0    5 o   48.509   1.3244  2361.37  128.271  2361.37  128.271   0.0000   0.0000   48.509   1.3244   48.509   1.3244 -0.000000 0.000000 
1 1 1   15    0    6 o   51.135   1.3727  2624.01  140.152  2624.01  140.152   0.0000   0.0000   51.135   1.3727   51.135   1.3727 -0.000000 0.000000 
1 1 1   15    0    7 o   4.2306   2.0951   26.400   21.348   26.400   21.348   0.0000   0.0000   4.2306   2.0951   4.2306   2.0951 -0.000000 0.000000 
1 1 1   15    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0    9 o   63.334   1.6060  4026.41  203.136   0.0000   0.0000  4026.41  203.136   63.334   1.6060   63.334   1.6060 -0.000000 0.000000 
1 1 1   15    0   10 o   34.832   1.1550  1218.57   80.259   0.0000   0.0000  1218.57   80.259   34.832   1.1550   34.832   1.1550 -0.000000 0.000000 
1 1 1   15    0   11 f   14.915   1.0958  226.253   32.282   0.0000   0.0000  226.253   32.282   14.915   1.0958   14.915   1.0958 -0.000000 0.000000 
1 1 1   15    0   12 o   4.6072   2.2818   31.352   25.325   0.0000   0.0000   31.352   25.325   4.6072   2.2818   4.6072   2.2818 -0.000000 0.000000 
1 1 1   15    0   13 o   68.916   1.7135  4770.19  235.851   0.0000   0.0000  4770.19  235.851   68.916   1.7135   68.916   1.7135 -0.000000 0.000000 
1 1 1   15    0   14 o   39.210   0.8636  1543.36   67.518  1459.00   94.452  1631.53   96.554   38.108   1.2423   40.311   1.2000 -0.000000 0.000000 
1 1 1   15    0   15 o   8.7291   1.2341   83.111   18.867   74.473   24.360   96.058   29.825   8.1426   1.6967   9.3155   1.7925 -0.000000 0.000000 
1 1 1   15    0   16 o   4.0975   1.4507   17.304   18.270   43.675   25.463 -10.6757   26.228   5.5665   2.3026   2.6284   1.7652 -0.000000 0.000000 
1 1 1   15    0   17 o   54.908   1.0377  3029.92  113.759  3075.74  160.460  2983.62  161.301   55.329   1.4523   54.487   1.4827 -0.000000 0.000000 
1 1 1   15    0   18 o   2.8601   1.3019  -2.8309   17.618 -14.6276   24.703   9.3817   25.134   2.4238   1.6520   3.2964   2.0125 -0.000000 0.000000 
1 1 1   15    0   19 o   69.234   1.2172  4825.63  168.308  4833.97  237.755  4817.25  238.292   69.295   1.7179   69.173   1.7249 -0.000000 0.000000 
1 1 1   15    0   20 o   45.795   0.9360  2109.78   85.554  2141.08  120.862  2078.34  121.121   46.139   1.3122   45.451   1.3350 -0.000000 0.000000 
1 1 1   15    0   21 o   15.867   0.8518  256.854   26.671  252.607   37.568  261.169   37.871   15.731   1.2106   16.003   1.1987 -0.000000 0.000000 
1 1 1   15    0   22 o   23.998   0.7891  583.138   37.529  640.392   52.948  525.337   53.200   25.205   1.0546   22.791   1.1743 -0.000000 0.000000 
1 1 1   15    0   23 o   2.9802   1.3242   2.0222   16.970  -8.3895   23.595   13.179   24.425   2.5229   1.6881   3.4375   2.0408 -0.000000 0.000000 
1 1 1   15    0   24 o   26.119   0.7866  688.646   40.901  662.106   57.578  715.680   58.111   25.604   1.1294   26.633   1.0952 -0.000000 0.000000 
1 1 1   15    0   25 o   15.208   0.8672  237.005   25.962  232.256   37.162  241.532   36.286   15.048   1.2549   15.368   1.1973 -0.000000 0.000000 
1 1 1   15    0   26 o   36.062   1.2013  1311.59   86.424   0.0000   0.0000  1311.59   86.424   36.062   1.2013   36.062   1.2013 -0.000000 0.000000 
1 1 1   15    0   27 o   33.054   1.1607  1102.77   76.518   0.0000   0.0000  1102.77   76.518   33.054   1.1607   33.054   1.1607 -0.000000 0.000000 
1 1 1   15    0   28 o   2.8420   1.2940   0.1665   17.047   4.2670   23.183  -4.6605   25.153   2.9518   1.8595   2.7322   1.8001 -0.000000 0.000000 
1 1 1   15    0   29 o   15.322   0.8605  241.097   25.949  246.982   36.082  234.791   37.347   15.532   1.1771   15.112   1.2556 -0.000000 0.000000 
1 1 1   15    0   30 o   3.7197   1.5027   18.328   17.705   14.725   26.112   21.394   24.088   3.5650   2.1131   3.8743   2.1372 -0.000000 0.000000 
1 1 1   15    0   31 o   15.622   0.8603  250.344   26.405  224.904   36.814  277.297   37.893   14.774   1.2674   16.471   1.1637 -0.000000 0.000000 
1 1 1   15    0   32 o   5.9653   1.4674   46.396   19.462   16.788   26.720   79.852   28.404   3.6868   2.1599   8.2437   1.9869 -0.000000 0.000000 
1 1 1   15    0   33 o   2.5988   1.7294  -6.6713   24.179  -6.6713   24.179   0.0000   0.0000   2.5988   1.7294   2.5988   1.7294 -0.000000 0.000000 
1 1 1   15    0   34 o   35.595   1.2093  1283.61   85.866  1283.61   85.866   0.0000   0.0000   35.595   1.2093   35.595   1.2093 -0.000000 0.000000 
1 1 1   15    0   35 o   20.994   1.1445  448.838   47.728  448.838   47.728   0.0000   0.0000   20.994   1.1445   20.994   1.1445 -0.000000 0.000000 
1 1 1   15    0   36 o   30.935   1.1445  970.838   70.588   0.0000   0.0000  970.838   70.588   30.935   1.1445   30.935   1.1445 -0.000000 0.000000 
1 1 1   15    0   37 o   4.4990   2.3046   31.147   26.291   0.0000   0.0000   31.147   26.291   4.4990   2.3046   4.4990   2.3046 -0.000000 0.000000 
1 1 1   15    0   38 o   7.2902   2.2917   69.075   29.344   0.0000   0.0000   69.075   29.344   7.2902   2.2917   7.2902   2.2917 -0.000000 0.000000 
1 1 1   15    0   39 o   2.5149   1.2017 -10.0758   17.472  -8.6171   26.623 -11.1794   23.156   2.6539   1.7812   2.3759   1.6137 -0.000000 0.000000 
1 1 1   15    0   40 o   14.826   0.8810  229.879   25.599  214.678   36.766  244.182   35.663   14.307   1.3102   15.344   1.1781 -0.000000 0.000000 
1 1 1   15    0   41 o   6.9210   1.5481   64.605   19.361   51.482   27.975   76.669   26.821   5.8748   2.4108   7.9673   1.9429 -0.000000 0.000000 
1 1 1   15    0   42 o   5.8745   1.2516   47.633   18.442   2.2806   27.051   87.022   25.210   2.9837   1.9298   8.7653   1.5943 -0.000000 0.000000 
1 1 1   15    0   43 o   8.4074   1.3669   85.973   19.908  100.481   28.397   71.949   27.918   9.3817   1.6715   7.4332   2.1632 -0.000000 0.000000 
1 1 1   15    0   44 o   1.7704   0.8978 -32.1577   15.043 -26.0268   20.891 -38.7594   21.679   1.8475   1.3136   1.6932   1.2243 -0.000000 0.000000 
1 1 1   15    0   45 o   3.2541   1.3836   13.386   16.625   21.682   23.768   5.4379   23.263   3.6578   2.0821   2.8505   1.8226 -0.000000 0.000000 
1 1 1   15    0   46 o   2.7180   1.2767  -0.9419   17.702  -3.0656   22.221   2.7470   29.287   2.4651   1.6459   2.9708   1.9522 -0.000000 0.000000 
1 1 1   15    0   47 o   2.4679   1.6500  -2.4961   22.467  -2.4961   22.467   0.0000   0.0000   2.4679   1.6500   2.4679   1.6500 -0.000000 0.000000 
1 1 1   15    1    0 o   28.983   0.7237  841.399   41.940  862.306   59.509  820.766   59.118   29.341   1.0141   28.624   1.0326 0.7163124 1.447333 
1 1 1   15    1    1 o   62.192   1.0966  3882.78  136.394  3839.96  193.105  3925.42  192.677   61.849   1.5611   62.536   1.5405 -0.6876068 2.193232 
1 1 1   15    1    2 o   72.526   1.2384  5285.00  179.612  5213.95  254.149  5355.89  253.871   72.036   1.7640   73.015   1.7385 -0.9789658 2.476726 
1 1 1   15    1    3 o   5.9671   1.1206   36.739   13.639   42.443   19.875   31.662   18.752   6.3773   1.5690   5.5569   1.6003 0.8204451 2.241186 
1 1 1   15    1    4 o   43.866   0.8801  1928.58   77.211  1909.11  109.015  1948.18  109.371   43.643   1.2489   44.089   1.2404 -0.4450302 1.760203 
1 1 1   15    1    5 o   69.480   1.1997  4848.59  166.665  4728.59  235.722  4968.56  235.678   68.616   1.7177   70.343   1.6752 -1.726959 2.399324 
1 1 1   15    1    6 o   76.916   1.3021  5945.82  200.296  5887.83  283.494  6003.63  283.029   76.539   1.8520   77.292   1.8309 -0.7533722 2.604211 
1 1 1   15    1    7 o   55.950   1.0297  3140.44  115.198  3064.74  162.933  3216.09  162.895   55.274   1.4739   56.626   1.4383 -1.352650 2.059401 
1 1 1   15    1    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1    9 o   28.784   0.7648  830.004   44.027  841.995   62.216  817.975   62.312   28.993   1.0730   28.576   1.0903 0.4173203 1.529698 
1 1 1   15    1   10 o   27.328   0.7568  748.175   41.361  753.818   58.459  742.519   58.528   27.431   1.0656   27.224   1.0749 0.2067947 1.513571 
1 1 1   15    1   11 f   32.802   0.7973  1078.39   52.299  1098.31   73.959  1058.47   73.964   33.105   1.1170   32.498   1.1380 0.6072617 1.594592 
1 1 1   15    1   12 o   83.397   1.4059  7003.29  234.493  6953.81  331.588  7052.80  331.659   83.100   1.9951   83.694   1.9814 -0.5933456 2.811821 
1 1 1   15    1   13 o   29.516   0.8060  877.317   47.190  746.372   66.543  1009.80   66.933   27.285   1.2194   31.747   1.0542 -4.462114 1.611905 
1 1 1   15    1   14 o   82.733   0.9826  6870.28  162.577  6841.49  229.877  6899.09  229.959   82.558   1.3922   82.907   1.3869 -0.3480377 1.965100 
1 1 1   15    1   15 o   42.111   0.6286  1776.50   52.933  1742.72   74.817  1810.36   74.900   41.710   0.8969   42.513   0.8809 -0.8030014 1.257136 
1 1 1   15    1   16 o   43.139   0.6393  1864.40   55.157  1849.35   77.980  1879.48   78.029   42.964   0.9075   43.313   0.9008 -0.3492126 1.278637 
1 1 1   15    1   17 o   45.986   0.6610  2119.53   60.786  2154.01   85.906  2084.96   86.022   46.361   0.9265   45.610   0.9430 0.7508850 1.321993 
1 1 1   15    1   18 o   31.220   0.5730  976.400   35.775  980.430   50.434  972.319   50.753   31.285   0.8060   31.155   0.8145 0.1302395 1.145931 
1 1 1   15    1   19 o   13.321   0.6440  178.443   17.073  199.375   24.203  157.714   24.086   14.103   0.8581   12.539   0.9604 1.563568 1.287932 
1 1 1   15    1   20 o   22.682   0.5538  515.843   25.114  498.975   35.490  532.762   35.545   22.310   0.7954   23.055   0.7709 -0.7447109 1.107639 
1 1 1   15    1   21 o   4.6860   1.1093   20.019   12.642   11.364   17.869   28.690   17.887   4.0786   1.5637   5.2934   1.5738 -1.214882 2.218552 
1 1 1   15    1   22 o   5.6489   0.9778   31.402   12.825   6.1748   18.122   56.717   18.153   3.7948   1.5366   7.5029   1.2097 -3.708144 1.955681 
1 1 1   15    1   23 o   7.4615   0.9465   61.535   13.810  110.401   19.875   15.918   19.203   10.480   0.9483   4.4434   1.6385 6.036162 1.893088 
1 1 1   15    1   24 o   21.659   0.5499  471.315   23.793  496.974   33.662  445.696   33.635   22.251   0.7564   21.067   0.7983 1.183676 1.099733 
1 1 1   15    1   25 o   10.222   0.7354  105.267   15.028  101.108   21.212  109.457   21.293   10.018   1.0586   10.427   1.0211 -0.4080801 1.470858 
1 1 1   15    1   26 o   25.571   0.5516  656.826   28.207  660.336   39.733  653.260   40.049   25.640   0.7748   25.501   0.7852 0.1392536 1.103152 
1 1 1   15    1   27 o   23.497   0.5511  555.837   25.844  593.851   36.436  517.346   36.664   24.312   0.7494   22.683   0.8082 1.628712 1.102135 
1 1 1   15    1   28 o   13.695   0.6123  188.871   16.741  202.150   23.695  175.637   23.654   14.179   0.8356   13.212   0.8952 0.9677944 1.224566 
1 1 1   15    1   29 o   30.244   0.5684  921.168   34.352  879.677   48.667  962.365   48.494   29.560   0.8232   30.928   0.7840 -1.367701 1.136792 
1 1 1   15    1   30 o   9.4460   0.8456   95.966   14.614   62.055   21.177  126.794   20.192   7.6791   1.4315   11.213   0.9004 -3.533881 1.691148 
1 1 1   15    1   31 o   9.4812   0.7742   91.223   14.651   84.974   20.792   97.387   20.649   9.1534   1.1357   9.8089   1.0526 -0.6554680 1.548482 
1 1 1   15    1   32 o   21.645   0.5596  471.821   24.224  466.370   34.097  477.377   34.422   21.519   0.7923   21.771   0.7905 -0.2528019 1.119200 
1 1 1   15    1   33 o   11.834   0.9834  142.887   23.200  159.592   33.717  127.866   31.973   12.497   1.3490   11.171   1.4311 1.325927 1.966721 
1 1 1   15    1   34 o   21.072   0.8017  452.606   33.664  408.944   47.593  496.323   47.623   20.036   1.1877   22.109   1.0770 -2.073103 1.603311 
1 1 1   15    1   35 o   8.7682   1.7455   82.831   29.533   0.0000   0.0000   82.831   29.533  ?   ?    8.7682   1.7455      ?      ? 
1 1 1   15    1   36 o   20.828   0.7997  442.494   33.275  414.790   46.530  471.494   47.605   20.152   1.1544   21.504   1.1069 -1.351503 1.599367 
1 1 1   15    1   37 o   8.2515   1.2460   74.359   19.957   65.520   28.081   83.381   28.369   7.7181   1.8443   8.7848   1.6758 -1.066687 2.491964 
1 1 1   15    1   38 o   3.5822   1.1172  -5.9346   14.700 -10.9616   17.889   4.5173   25.795   2.9502   1.3500   4.2142   1.7805 -1.263987 2.234437 
1 1 1   15    1   39 o   5.3348   1.0895   29.559   13.454   11.716   19.004   47.492   19.051   4.0748   1.5986   6.5948   1.4807 -2.520067 2.179000 
1 1 1   15    1   40 o   4.4601   1.1382   18.859   13.019   17.271   18.419   20.443   18.405   4.3559   1.6049   4.5643   1.6143 -0.2083755 2.276329 
1 1 1   15    1   41 o   5.8270   1.1189   37.784   13.546   29.884   18.885   46.156   19.441   5.2205   1.6303   6.4335   1.5328 -1.212995 2.237702 
1 1 1   15    1   42 o   3.0576   0.9544  -8.4777   12.270   7.1638   17.400 -23.9473   17.304   3.6523   1.4956   2.4629   1.1861 1.189362 1.908856 
1 1 1   15    1   43 o   10.601   0.6996  117.402   14.821  112.199   20.980  122.585   20.941   10.356   1.0130   10.847   0.9653 -0.4907379 1.399265 
1 1 1   15    1   44 o   4.8331   1.0807   26.396   12.151   35.572   17.114   17.067   17.256   5.5179   1.5079   4.1482   1.5485 1.369659 2.161373 
1 1 1   15    1   45 o   5.7647   1.0324   39.285   12.310   26.673   17.429   51.842   17.390   4.7882   1.5734   6.7413   1.3371 -1.953101 2.064818 
1 1 1   15    1   46 o   4.1707   1.1033   18.316   12.452   14.071   17.014   23.212   18.273   3.8608   1.5133   4.4805   1.6059 -0.6196363 2.206564 
1 1 1   15    1   47 o   3.5468   1.0861   6.0282   14.178   11.266   17.387  -4.3675   24.495   3.6578   1.4961   3.4359   1.5750 0.2219541 2.172285 
1 1 1   15    2    0 o   29.673   0.7315  883.311   43.337  828.368   61.559  937.296   61.020   28.755   1.0704   30.591   0.9973 -1.835888 1.463014 
1 1 1   15    2    1 o   52.375   0.9733  2752.09  101.916  2671.98  144.395  2831.61  143.867   51.613   1.3988   53.138   1.3537 -1.524517 1.946605 
1 1 1   15    2    2 o   48.363   0.9281  2344.98   89.772  2370.84  127.289  2319.38  126.626   48.628   1.3088   48.097   1.3164 0.5313148 1.856270 
1 1 1   15    2    3 o   31.424   0.7618  990.281   47.806  1050.94   67.486  929.183   67.730   32.392   1.0417   30.455   1.1120 1.937551 1.523684 
1 1 1   15    2    4 o   69.647   1.2007  4871.42  167.232  4782.95  236.384  4960.08  236.620   69.011   1.7127   70.282   1.6834 -1.271339 2.401432 
1 1 1   15    2    5 o   33.547   0.7823  1127.52   52.478  1152.60   74.259  1102.51   74.170   33.920   1.0946   33.173   1.1179 0.7465210 1.564586 
1 1 1   15    2    6 o   23.841   0.7290  569.946   34.713  540.575   49.360  598.686   48.827   23.231   1.0624   24.450   0.9985 -1.219151 1.457951 
1 1 1   15    2    7 o   33.587   0.7849  1130.08   52.724  1137.07   74.543  1123.08   74.582   33.691   1.1063   33.483   1.1137 0.2083092 1.569797 
1 1 1   15    2    8 o   48.195   1.3429  2328.66  129.442   0.0000   0.0000  2328.66  129.442  ?   ?    48.195   1.3429      ?      ? 
1 1 1   15    2    9 o   41.493   0.8765  1725.56   72.732  1707.33  102.750  1743.87  102.968   41.273   1.2448   41.713   1.2343 -0.4400940 1.752947 
1 1 1   15    2   10 o   32.874   0.7972  1083.15   52.398  1048.17   74.030  1118.27   74.175   32.341   1.1445   33.407   1.1102 -1.065971 1.594488 
1 1 1   15    2   11 o   22.979   0.7398  529.295   33.970  502.886   47.995  555.806   48.087   22.403   1.0712   23.554   1.0208 -1.151421 1.479644 
1 1 1   15    2   12 o   28.393   0.7892  808.241   44.782  769.394   63.199  847.415   63.465   27.706   1.1405   29.080   1.0912 -1.373669 1.578448 
1 1 1   15    2   13 o   50.252   0.8459  2527.63   80.039  2520.02   97.827  2543.04  139.206   50.158   0.9752   50.345   1.3825 -0.1865692 1.691846 
1 1 1   15    2   14 f   64.576   0.8121  4181.02  104.883  4144.90  148.208  4217.27  148.446   64.296   1.1525   64.856   1.1444 -0.5601349 1.624206 
1 1 1   15    2   15 o   12.368   0.6218  153.539   15.342  165.912   21.651  141.063   21.742   12.871   0.8411   11.866   0.9161 1.004619 1.243677 
1 1 1   15    2   16 f   34.958   0.5886  1224.74   41.117  1287.35   58.187  1162.31   58.109   35.853   0.8115   34.064   0.8529 1.788322 1.177285 
1 1 1   15    2   17 o   31.644   0.5726  1003.00   36.239  1002.13   51.244  1003.88   51.257   31.630   0.8101   31.658   0.8095 -0.2776909E-01 1.145229 
1 1 1   15    2   18 o   31.760   0.5733  1010.74   36.400  1043.82   51.488  977.680   51.466   32.281   0.7975   31.240   0.8237 1.041260 1.146535 
1 1 1   15    2   19 o   26.334   0.5596  695.567   29.413  640.202   41.397  752.013   41.799   25.273   0.8190   27.395   0.7629 -2.122364 1.119272 
1 1 1   15    2   20 o   58.875   0.7656  3482.52   90.139  3528.06  127.499  3437.01  127.453   59.262   1.0757   58.489   1.0896 0.7731819 1.531114 
1 1 1   15    2   21 o   47.561   0.6726  2271.17   63.973  2292.41   90.483  2249.94   90.460   47.784   0.9468   47.338   0.9555 0.4463730 1.345112 
1 1 1   15    2   22 o   6.4316   1.0213   44.510   13.603   64.891   18.651   21.349   19.882   8.0273   1.1617   4.8359   1.6802 3.191421 2.042665 
1 1 1   15    2   23 o   23.688   0.5508  563.074   26.090  552.580   36.699  573.797   37.098   23.465   0.7820   23.912   0.7757 -0.4469395 1.101501 
1 1 1   15    2   24 o   28.123   0.5587  794.242   31.405  758.563   44.193  830.641   44.637   27.483   0.8040   28.763   0.7759 -1.280308 1.117350 
1 1 1   15    2   25 o   23.015   0.5481  531.816   25.220  512.928   35.562  550.929   35.773   22.602   0.7867   23.427   0.7635 -0.8250523 1.096273 
1 1 1   15    2   26 o   18.805   0.5611  355.365   21.065  382.745   30.024  328.821   29.562   19.521   0.7690   18.088   0.8172 1.432434 1.122122 
1 1 1   15    2   27 o   19.203   0.5544  370.787   21.280  386.941   30.144  354.738   30.045   19.622   0.7681   18.784   0.7998 0.8381577 1.108870 
1 1 1   15    2   28 f   19.263   0.5603  372.914   21.587  376.189   30.550  369.648   30.508   19.348   0.7895   19.178   0.7954 0.1696434 1.120666 
1 1 1   15    2   29 o   14.802   0.5959  220.682   17.637  219.040   25.127  222.276   24.762   14.746   0.8520   14.857   0.8333 -0.1108627 1.191754 
1 1 1   15    2   30 o   6.0669   1.0976   39.094   13.372   37.030   18.573   41.315   19.267   5.9044   1.5523   6.2295   1.5521 -0.3251109 2.195120 
1 1 1   15    2   31 o   13.178   0.6512  175.982   17.086  191.724   23.907  159.547   24.428   13.789   0.8668   12.566   0.9720 1.223512 1.302369 
1 1 1   15    2   32 o   28.583   0.6817  815.475   36.934  794.381   45.222  857.735   64.008   28.081   0.8052   29.086   1.1003 -1.005428 1.363480 
1 1 1   15    2   33 o   4.5924   1.3048   11.057   18.475   16.773   25.502   4.7432   26.801   4.8253   1.8633   4.3594   1.8269 0.4659238 2.609506 
1 1 1   15    2   34 o   6.0855   1.3082   34.116   19.484   6.8507   26.747   64.937   28.438   4.4355   1.8391   7.7355   1.8609 -3.299978 2.616313 
1 1 1   15    2   35 o   8.6174   1.1762   75.789   20.271   0.0000   0.0000   75.789   20.271  ?   ?    8.6174   1.1762      ?      ? 
1 1 1   15    2   36 f   15.709   0.8709  252.807   27.324  236.114   38.355  270.010   38.935   15.172   1.2640   16.245   1.1984 -1.073138 1.741774 
1 1 1   15    2   37 o   4.9575   1.3506   18.334   19.098   11.294   26.646   25.772   27.387   4.5845   1.8609   5.3306   1.9581 -0.7461491 2.701298 
1 1 1   15    2   38 o   7.5168   1.1164   75.649   16.660  101.911   20.134   18.624   29.668   9.9850   1.0082   5.0487   1.9921 4.936288 2.232722 
1 1 1   15    2   39 o   4.3898   1.0388   13.376   12.955   36.224   18.278  -9.6926   18.366   5.7471   1.5532   3.0324   1.3800 2.714640 2.077678 
1 1 1   15    2   40 o   13.226   0.6453  179.199   17.069  177.243   24.043  181.187   24.237   13.153   0.9140   13.299   0.9112 -0.1464939 1.290602 
1 1 1   15    2   41 o   13.411   0.6443  184.727   17.255  198.687   24.656  171.328   24.156   13.917   0.8858   12.904   0.9359 1.012538 1.288679 
1 1 1   15    2   42 o   4.3454   1.0701   16.837   12.403   3.2292   17.473   30.655   17.607   3.4533   1.4626   5.2375   1.5625 -1.784230 2.140208 
1 1 1   15    2   43 o   9.8206   0.7422  101.354   14.560  106.740   20.591   95.968   20.591   10.095   1.0199   9.5464   1.0785 0.5484276 1.484356 
1 1 1   15    2   44 o   3.6692   1.0155   8.4441   11.600   20.253   16.444  -3.2534   16.366   4.3376   1.5268   3.0008   1.3394 1.336738 2.031019 
1 1 1   15    2   45 o   9.5740   0.7310   97.925   13.996   96.396   19.767   99.462   19.819   9.4948   1.0409   9.6532   1.0266 -0.1583786 1.461963 
1 1 1   15    2   46 o   2.8731   0.9235  -5.6731   11.559  -9.2941   15.622  -1.2915   17.184   2.6516   1.2305   3.0945   1.3775 -0.4429715 1.847050 
1 1 1   15    2   47 o   4.1370   1.1133   7.3367   12.750  -6.2702   14.984   43.055   24.276   2.6717   1.2273   5.6024   1.8578 -2.930713 2.226543 
1 1 1   15    3    0 o   27.606   0.7154  763.337   39.495  760.952   56.135  765.675   55.579   27.563   1.0183   27.649   1.0051 -0.8598328E-01 1.430759 
1 1 1   15    3    1 o   10.892   0.7837  118.816   17.069  121.312   24.453  116.445   23.836   11.004   1.1111   10.781   1.1055 0.2229156 1.567351 
1 1 1   15    3    2 o   28.992   0.7376  842.797   42.698  786.275   60.355  899.427   60.413   28.017   1.0771   29.968   1.0080 -1.951380 1.475191 
1 1 1   15    3    3 o   10.089   0.9082  107.448   16.884   70.219   24.189  142.822   23.578   8.2356   1.5247   11.942   0.9872 -3.706696 1.816364 
1 1 1   15    3    4 o   10.754   0.8181  116.148   17.556  109.082   25.123  122.890   24.542   10.433   1.2040   11.076   1.1079 -0.6424999 1.636203 
1 1 1   15    3    5 f   40.359   0.8483  1633.09   68.428  1567.07   96.869  1698.85   96.676   39.543   1.2249   41.175   1.1740 -1.632763 1.696611 
1 1 1   15    3    6 o   29.483   0.7546  871.112   44.447  823.576   62.719  919.071   62.998   28.673   1.0937   30.292   1.0398 -1.619297 1.509102 
1 1 1   15    3    7 f   72.080   1.2383  5218.23  178.500  5167.98  252.810  5268.18  252.066   71.733   1.7622   72.428   1.7401 -0.6959610 2.476529 
1 1 1   15    3    8 o   51.488   1.3972  2658.30  143.878   0.0000   0.0000  2658.30  143.878  ?   ?    51.488   1.3972      ?      ? 
1 1 1   15    3    9 o   35.270   0.8186  1246.88   57.688  1176.21   81.221  1318.83   81.949   34.259   1.1854   36.280   1.1294 -2.021317 1.637280 
1 1 1   15    3   10 o   46.764   0.9343  2193.33   87.377  2221.28  123.503  2165.33  123.636   47.063   1.3121   46.465   1.3304 0.5983810 1.868590 
1 1 1   15    3   11 o   23.132   0.7410  536.239   34.264  514.468   48.345  558.213   48.570   22.659   1.0668   23.605   1.0288 -0.9453526 1.482043 
1 1 1   15    3   12 o   23.220   0.7775  540.540   36.056  505.043   50.731  576.776   51.256   22.448   1.1299   23.992   1.0682 -1.544111 1.554915 
1 1 1   15    3   13 o   45.020   0.7836  1998.81   66.800  1934.05   81.558  2130.79  116.433   43.944   0.9280   46.095   1.2630 -2.150951 1.567228 
1 1 1   15    3   14 o   43.441   0.6381  1890.66   55.423  1945.18   78.373  1836.13   78.387   44.068   0.8892   42.813   0.9155 1.255157 1.276235 
1 1 1   15    3   15 o   67.773   0.8417  4607.45  114.080  4559.76  161.284  4655.19  161.382   67.421   1.1961   68.125   1.1845 -0.7038879 1.683327 
1 1 1   15    3   16 o   10.940   0.6857  119.231   14.927  137.536   21.977  103.556   20.338   11.715   0.9379   10.164   1.0005 1.551167 1.371361 
1 1 1   15    3   17 o   21.344   0.5574  456.328   23.791  463.211   33.622  449.425   33.668   21.505   0.7817   21.183   0.7947 0.3229847 1.114732 
1 1 1   15    3   18 o   16.467   0.5882  271.788   19.361  283.339   27.411  260.289   27.350   16.817   0.8150   16.118   0.8484 0.6997700 1.176445 
1 1 1   15    3   19 o   13.070   0.6416  171.418   16.760  164.114   23.710  178.711   23.694   12.791   0.9268   13.349   0.8875 -0.5584354 1.283210 
1 1 1   15    3   20 o   20.983   0.5613  441.548   23.549  453.705   33.241  429.298   33.367   21.274   0.7812   20.692   0.8063 0.5817661 1.122675 
1 1 1   15    3   21 o   8.0003   0.9392   66.933   14.286   84.784   20.126   48.801   20.283   9.1828   1.0958   6.8178   1.5256 2.364986 1.878405 
1 1 1   15    3   22 o   45.045   0.6538  2038.45   58.889  1981.71   83.083  2095.74   83.483   44.413   0.9354   45.677   0.9138 -1.264824 1.307661 
1 1 1   15    3   23 o   4.5167   1.1081   18.032   12.583   25.330   17.459   10.145   18.151   5.0149   1.5678   4.0184   1.5663 0.9965358 2.216133 
1 1 1   15    3   24 o   28.509   0.5591  816.455   31.869  837.326   44.915  795.295   45.227   28.878   0.7777   28.140   0.8036 0.7379761 1.118276 
1 1 1   15    3   25 o   6.9041   0.9795   49.387   13.260   38.460   18.494   60.945   19.021   6.0398   1.5295   7.7684   1.2242 -1.728693 1.959083 
1 1 1   15    3   26 o   4.9935   1.0826   24.706   12.466   13.091   17.866   35.726   17.402   4.1690   1.5718   5.8181   1.4892 -1.649035 2.165251 
1 1 1   15    3   27 o   23.434   0.5510  551.820   25.819  541.719   36.219  562.258   36.816   23.216   0.7800   23.652   0.7783 -0.4362907 1.101901 
1 1 1   15    3   28 o   21.500   0.5535  464.546   23.793  464.076   34.000  464.997   33.308   21.488   0.7911   21.512   0.7742 -0.2362251E-01 1.106915 
1 1 1   15    3   29 o   5.1055   1.0873   26.084   12.494   15.682   17.405   37.143   17.945   4.2960   1.5635   5.9151   1.5114 -1.619081 2.174586 
1 1 1   15    3   30 o   6.9700   0.9912   51.825   13.672   79.331   19.660   26.067   19.025   8.8491   1.1108   5.0909   1.6420 3.758217 1.982477 
1 1 1   15    3   31 o   27.651   0.6744  759.469   35.302  733.788   43.093  811.865   61.553   26.994   0.7982   28.309   1.0872 -1.315277 1.348731 
1 1 1   15    3   32 o   18.536   0.8093  346.189   30.005  346.189   30.005   0.0000   0.0000   18.536   0.8093  ?   ?       ?      ? 
1 1 1   15    3   33 o   7.6168   1.3067   62.674   19.699   65.382   28.326   60.137   27.412   7.7761   1.8485   7.4576   1.8474 0.3185134 2.613431 
1 1 1   15    3   34 o   17.750   0.8207  321.134   29.086  301.835   41.310  340.107   40.961   17.209   1.2002   18.290   1.1198 -1.080782 1.641453 
1 1 1   15    3   35 o   12.418   0.9594  156.356   23.827   0.0000   0.0000  156.356   23.827  ?   ?    12.418   0.9594      ?      ? 
1 1 1   15    3   36 o   7.1136   1.9824   55.525   29.257   0.0000   0.0000   55.525   29.257  ?   ?    7.1136   1.9824      ?      ? 
1 1 1   15    3   37 o   2.6727   0.9277 -48.3349   17.022 -61.2007   23.777 -34.8100   24.378   2.4182   1.2070   2.9271   1.4092 -0.5089166 1.855446 
1 1 1   15    3   38 o   4.9444   1.2456   23.475   15.180   24.467   18.964   21.705   25.325   4.9013   1.6424   4.9875   1.8732 -0.8627605E-01 2.491241 
1 1 1   15    3   39 o   11.713   0.6957  140.588   16.290  135.619   23.003  145.587   23.071   11.501   1.0001   11.925   0.9673 -0.4246788 1.391360 
1 1 1   15    3   40 o   13.044   0.6413  174.525   16.697  186.709   23.619  162.352   23.608   13.511   0.8741   12.577   0.9385 0.9334974 1.282506 
1 1 1   15    3   41 o   4.8375   1.0800   24.204   12.840   38.060   17.510   8.0882   18.883   5.8475   1.4923   3.8275   1.5616 2.020022 2.159968 
1 1 1   15    3   42 o   12.067   0.6781  151.047   16.303  166.171   23.110  136.067   23.001   12.689   0.9106   11.444   1.0049 1.245358 1.356127 
1 1 1   15    3   43 o   8.0908   0.9285   74.397   13.904  100.084   19.390   47.208   19.949   9.7831   0.9910   6.3984   1.5705 3.384702 1.857057 
1 1 1   15    3   44 o   7.2280   0.9079   57.794   12.854   60.576   18.401   55.144   17.964   7.4648   1.2325   6.9913   1.3334 0.4735503 1.815791 
1 1 1   15    3   45 o   2.5676   0.8377 -15.7909   10.813   2.2025   15.291 -33.7860   15.292   3.1336   1.3488   2.0015   0.9939 1.132098 1.675385 
1 1 1   15    3   46 o   5.3887   1.2012   34.121   13.901   27.494   17.062   47.201   23.971   4.7728   1.5563   6.0046   1.8303 -1.231754 2.402492 
1 1 1   15    3   47 o   3.5069   1.0562   7.3342   12.213   6.4255   14.697   9.3620   21.954   3.2326   1.3537   3.7813   1.6215 -0.5487149 2.112309 
1 1 1   15    4    0 o   45.766   0.8914  2100.59   81.478  2238.47  115.709  1964.98  114.752   47.260   1.2242   44.273   1.2960 2.986958 1.782732 
1 1 1   15    4    1 o   61.524   1.0870  3798.08  133.744  3863.02  189.925  3734.20  188.370   62.046   1.5305   61.001   1.5440 1.045120 2.174016 
1 1 1   15    4    2 o   53.544   0.9890  2875.83  105.849  2998.08  150.083  2754.85  149.306   54.679   1.3724   52.409   1.4244 2.270527 1.978000 
1 1 1   15    4    3 o   30.920   0.7528  957.631   46.552  972.539   65.997  942.869   65.674   31.160   1.0590   30.680   1.0703 0.4795189 1.505667 
1 1 1   15    4    4 o   43.678   0.8800  1912.61   76.842  1849.82  108.604  1975.55  108.738   42.959   1.2640   44.398   1.2246 -1.439152 1.759943 
1 1 1   15    4    5 o   36.517   0.8151  1338.43   59.383  1230.88   84.070  1445.52   83.890   35.047   1.1994   37.986   1.1042 -2.939178 1.630286 
1 1 1   15    4    6 o   55.513   1.0217  3091.13  113.415  3169.15  160.629  3013.56  160.160   56.214   1.4287   54.813   1.4610 1.400925 2.043455 
1 1 1   15    4    7 o   49.694   0.9549  2476.04   94.890  2442.82  134.539  2508.93  133.852   49.361   1.3628   50.027   1.3378 -0.6658745 1.909708 
1 1 1   15    4    8 o   32.380   1.1206  1050.39   72.571   0.0000   0.0000  1050.39   72.571  ?   ?    32.380   1.1206      ?      ? 
1 1 1   15    4    9 o   16.258   0.7466  264.734   24.267  274.953   34.606  254.848   34.038   16.567   1.0444   15.949   1.0671 0.6178198 1.493129 
1 1 1   15    4   10 o   53.670   1.0167  2892.39  109.036  3029.46  154.124  2755.05  154.278   54.949   1.4024   52.392   1.4723 2.556595 2.033380 
1 1 1   15    4   11 o   51.075   0.9841  2617.51  100.525  2617.37  142.059  2617.66  142.268   51.074   1.3907   51.076   1.3927 -0.2559662E-02 1.968179 
1 1 1   15    4   12 o   32.352   0.8171  1050.11   52.774  1127.53   74.808  973.414   74.459   33.543   1.1151   31.161   1.1947 2.381447 1.634283 
1 1 1   15    4   13 o   60.407   0.9291  3587.90  106.469  3440.49  130.013  3888.01  185.511   58.589   1.1095   62.225   1.4906 -3.636662 1.858253 
1 1 1   15    4   14 o   40.344   0.6156  1630.56   49.662  1661.85   70.098  1599.03   70.368   40.734   0.8604   39.955   0.8806 0.7788658 1.231175 
1 1 1   15    4   15 o   16.466   0.5653  271.486   18.614  277.273   26.460  265.815   26.191   16.640   0.7951   16.292   0.8038 0.3476830 1.130587 
1 1 1   15    4   16 o   25.665   0.5482  659.486   28.123  691.459   40.107  628.561   39.445   26.277   0.7632   25.052   0.7872 1.224747 1.096441 
1 1 1   15    4   17 o   60.257   0.7766  3642.34   93.582  3596.00  132.311  3688.74  132.377   59.873   1.1049   60.642   1.0915 -0.7694740 1.553120 
1 1 1   15    4   18 o   19.132   0.5655  366.828   21.629  353.726   30.577  379.949   30.600   18.789   0.8137   19.475   0.7856 -0.6852932 1.131059 
1 1 1   15    4   19 o   13.284   0.6427  177.243   17.052  168.193   24.261  186.078   23.972   12.947   0.9369   13.621   0.8800 -0.6736851 1.285355 
1 1 1   15    4   20 o   13.313   0.6417  178.680   16.984  157.526   24.156  199.363   23.885   12.527   0.9642   14.099   0.8471 -1.571785 1.283401 
1 1 1   15    4   21 o   13.516   0.6242  183.398   16.859  174.292   23.761  192.630   23.924   13.177   0.9016   13.855   0.8634 -0.6780424 1.248330 
1 1 1   15    4   22 f   24.029   0.5560  579.402   26.715  591.000   37.830  567.864   37.732   24.270   0.7794   23.788   0.7931 0.4812012 1.111927 
1 1 1   15    4   23 o   8.7013   0.8257   76.016   14.222   61.969   19.433   92.213   20.868   7.8349   1.2402   9.5677   1.0906 -1.732768 1.651461 
1 1 1   15    4   24 o   26.358   0.5545  697.617   29.229  690.404   41.263  704.880   41.409   26.221   0.7868   26.495   0.7815 -0.2742119 1.108947 
1 1 1   15    4   25 o   24.234   0.5468  589.618   26.502  585.276   37.407  593.993   37.552   24.144   0.7747   24.323   0.7719 -0.1794662 1.093603 
1 1 1   15    4   26 o   18.273   0.5667  335.984   20.676  359.020   29.255  312.997   29.225   18.903   0.7738   17.644   0.8282 1.259193 1.133454 
1 1 1   15    4   27 o   14.508   0.6056  211.771   17.563  219.589   24.877  204.001   24.799   14.776   0.8418   14.239   0.8708 0.5369720 1.211153 
1 1 1   15    4   28 f   24.620   0.5528  609.311   27.212  592.926   38.338  625.949   38.632   24.286   0.7893   24.955   0.7740 -0.6696682 1.105504 
1 1 1   15    4   29 o   8.4395   0.8274   72.502   13.901   76.298   19.106   68.233   20.261   8.6819   1.1004   8.1972   1.2359 0.4846535 1.654744 
1 1 1   15    4   30 o   3.5550   1.0122   2.6841   11.907   14.859   16.559 -10.3495   17.133   4.1855   1.5248   2.9245   1.3316 1.260969 2.024427 
1 1 1   15    4   31 o   11.475   0.7030  133.971   16.011  150.239   22.406  116.996   22.887   12.200   0.9183   10.749   1.0646 1.451189 1.405945 
1 1 1   15    4   32 f   5.7195   1.2753   32.062   15.452   28.695   18.685   39.346   27.483   5.2669   1.6179   6.1720   1.9718 -0.9051404 2.550567 
1 1 1   15    4   33 o   15.689   0.7305  251.279   21.507  254.893   26.337  244.046   37.261   15.897   0.8284   15.481   1.2034 0.4155731 1.460970 
1 1 1   15    4   34 o   20.072   0.8109  409.884   32.546  398.816   45.636  421.340   46.429   19.795   1.1527   20.350   1.1408 -0.5549736 1.621762 
1 1 1   15    4   35 o   14.660   0.9011  217.589   26.419   0.0000   0.0000  217.589   26.419  ?   ?    14.660   0.9011      ?      ? 
1 1 1   15    4   36 o   11.318   0.9889  130.183   22.385   0.0000   0.0000  130.183   22.385  ?   ?    11.318   0.9889      ?      ? 
1 1 1   15    4   37 o   14.622   0.8940  220.116   26.138  214.383   36.684  226.029   37.253   14.426   1.2714   14.818   1.2570 -0.3915081 1.787914 
1 1 1   15    4   38 o   16.802   0.7265  285.156   23.044  277.341   28.105  301.191   40.256   16.518   0.8507   17.086   1.1780 -0.5686474 1.453095 
1 1 1   15    4   39 o   7.5156   1.1115   52.792   16.175   31.252   19.622   98.473   28.574   5.3760   1.6590   9.6553   1.4797 -4.279283 2.223021 
1 1 1   15    4   40 o   10.974   0.7111  124.151   15.606  122.230   22.061  126.075   22.081   10.887   1.0132   11.061   0.9981 -0.1748524 1.422247 
1 1 1   15    4   41 o   11.063   0.7035  126.604   15.543  133.990   21.964  119.193   22.000   11.398   0.9635   10.728   1.0253 0.6693554 1.407015 
1 1 1   15    4   42 o   3.4947   1.0313   3.6363   12.253  -3.2949   17.072   11.002   17.598   3.1154   1.3805   3.8741   1.5325 -0.7587488 2.062611 
1 1 1   15    4   43 o   8.7224   0.8111   81.232   14.071   89.166   19.712   72.987   20.093   9.1914   1.0723   8.2534   1.2173 0.9379549 1.622210 
1 1 1   15    4   44 o   10.942   0.6853  126.457   14.930  112.882   21.033  140.243   21.196   10.319   1.0191   11.565   0.9164 -1.245698 1.370536 
1 1 1   15    4   45 o   6.3622   1.0551   47.576   13.183   42.381   17.894   53.742   19.496   5.9707   1.5003   6.7538   1.4838 -0.7830796 2.110142 
1 1 1   15    4   46 o   8.4429   0.9555   74.441   13.831   66.401   15.862   99.945   28.251   7.8406   1.0115   9.0453   1.6212 -1.204751 1.910904 
1 1 1   15    4   47 o   4.4012   1.0181   23.588   12.882   38.072   15.411  -9.9904   23.465   5.5999   1.3840   3.2025   1.4935 2.397375 2.036143 
1 1 1   15    5    0 o   10.578   0.7050  117.862   13.585   97.255   23.734  127.903   16.568   9.8513   1.2046   11.305   0.7328 -1.453631 1.409964 
1 1 1   15    5    1 o   12.117   0.7593  147.087   18.393  153.104   26.129  141.178   25.896   12.363   1.0567   11.871   1.0907 0.4919434 1.518627 
1 1 1   15    5    2 o   14.658   0.7319  216.240   21.294  185.410   30.078  247.218   30.151   13.604   1.1055   15.713   0.9594 -2.108238 1.463753 
1 1 1   15    5    3 o   66.197   1.1526  4399.29  152.592  4437.09  215.942  4361.60  215.652   66.482   1.6241   65.912   1.6359 0.5698547 2.305155 
1 1 1   15    5    4 o   55.956   1.0252  3140.67  114.730  3151.21  162.250  3130.13  162.257   56.050   1.4474   55.862   1.4523 0.1883125 2.050385 
1 1 1   15    5    5 o   51.518   0.9740  2661.59  100.338  2733.98  142.108  2589.63  141.690   52.219   1.3607   50.818   1.3941 1.400570 1.948080 
1 1 1   15    5    6 o   9.2447   0.8908   87.088   16.137   94.737   21.409   77.026   24.554   9.7251   1.1007   8.7644   1.4008 0.9606380 1.781502 
1 1 1   15    5    7 o   46.909   0.9257  2208.34   86.721  2078.35  122.946  2337.07  122.342   45.529   1.3502   48.288   1.2668 -2.758232 1.851425 
1 1 1   15    5    8 o   85.355   2.0231  7331.79  345.370   0.0000   0.0000  7331.79  345.370  ?   ?    85.355   2.0231      ?      ? 
1 1 1   15    5    9 o   39.787   0.8594  1587.08   68.376  1613.95   96.528  1560.03   96.869   40.126   1.2028   39.448   1.2278 0.6778984 1.718813 
1 1 1   15    5   10 o   3.3055   1.0069  -2.8149   12.285   3.4364   17.152  -9.3997   17.604   3.5748   1.4767   3.0361   1.3693 0.5387352 2.013885 
1 1 1   15    5   11 o   58.332   1.0791  3421.14  125.518  3105.80  176.807  3741.53  178.220   55.608   1.5898   61.055   1.4595 -5.447441 2.158122 
1 1 1   15    5   12 o   11.477   1.0145  136.412   22.524  166.372   30.791  101.930   33.034   12.882   1.1951   10.072   1.6398 2.810067 2.029097 
1 1 1   15    5   13 o   25.288   0.6833  648.968   31.993  663.229   38.767  618.513   56.652   25.739   0.7531   24.838   1.1404 0.9010372 1.366655 
1 1 1   15    5   14 o   32.127   0.5661  1033.68   36.365  999.297   51.271  1068.49   51.588   31.589   0.8115   32.666   0.7896 -1.076521 1.132298 
1 1 1   15    5   15 o   45.001   0.6514  2029.17   58.616  2069.89   82.994  1988.64   82.798   45.453   0.9130   44.550   0.9293 0.9026413 1.302709 
1 1 1   15    5   16 o   21.677   0.5494  469.970   23.785  506.562   34.279  435.999   33.029   22.490   0.7621   20.864   0.7915 1.626352 1.098760 
1 1 1   15    5   17 o   29.732   0.5679  885.480   33.771  876.763   47.605  894.311   47.916   29.585   0.8045   29.880   0.8018 -0.2947693 1.135858 
1 1 1   15    5   18 o   47.578   0.6720  2270.32   63.946  2277.51   90.390  2263.11   90.476   47.653   0.9484   47.502   0.9523 0.1514664 1.344043 
1 1 1   15    5   19 o   48.050   0.6759  2317.07   64.949  2271.80   91.703  2362.64   92.002   47.577   0.9637   48.522   0.9480 -0.9446678 1.351871 
1 1 1   15    5   20 o   17.129   0.5727  294.242   19.615  285.464   27.669  303.109   27.810   16.871   0.8200   17.386   0.7998 -0.5148182 1.145445 
1 1 1   15    5   21 o   45.842   0.6595  2110.62   60.458  2134.93   85.455  2086.25   85.547   46.107   0.9267   45.576   0.9385 0.5311241 1.318932 
1 1 1   15    5   22 o   34.699   0.5869  1208.74   40.728  1185.59   57.435  1232.17   57.762   34.364   0.8357   35.034   0.8244 -0.6704597 1.173874 
1 1 1   15    5   23 o   14.766   0.5958  219.622   17.534  239.065   24.688  199.837   24.906   15.430   0.8000   14.101   0.8831 1.328923 1.191578 
1 1 1   15    5   24 o   4.9055   1.1161   23.789   12.437   21.970   17.213   25.776   17.989   4.7497   1.5638   5.0613   1.5929 -0.3115363 2.232236 
1 1 1   15    5   25 o   4.2432   1.0973   14.787   12.159   16.719   17.426   12.954   16.974   4.3836   1.5686   4.1029   1.5350 0.2806396 2.194682 
1 1 1   15    5   26 o   18.106   0.5664  329.687   20.494  313.000   28.903  346.560   29.063   17.643   0.8191   18.569   0.7826 -0.9262333 1.132847 
1 1 1   15    5   27 o   11.181   0.6838  126.020   15.276  119.664   21.631  132.343   21.577   10.897   0.9925   11.465   0.9410 -0.5672064 1.367681 
1 1 1   15    5   28 o   4.8578   1.1112   22.882   12.480   16.720   17.117   29.873   18.233   4.3545   1.5550   5.3611   1.5879 -1.006658 2.222474 
1 1 1   15    5   29 o   6.3525   1.0241   42.820   12.878   30.997   17.952   55.355   18.485   5.4363   1.5659   7.2687   1.3202 -1.832416 2.048124 
1 1 1   15    5   30 o   5.0019   1.1386   24.999   12.986   21.492   18.040   28.771   18.710   4.7261   1.6018   5.2777   1.6186 -0.5515761 2.277176 
1 1 1   15    5   31 o   11.848   0.6672  141.730   15.782  153.267   22.583  130.718   22.063   12.322   0.9163   11.373   0.9700 0.9488602 1.334349 
1 1 1   15    5   32 o   20.564   0.6680  419.536   26.106  403.306   31.965  452.044   45.238   20.008   0.7988   21.120   1.0710 -1.112335 1.336054 
1 1 1   15    5   33 o   10.514   0.9141  117.364   17.863  126.802   22.134   99.733   30.252   11.190   0.9890   9.8373   1.5376 1.352762 1.828233 
1 1 1   15    5   34 o   24.902   1.1383  631.060   56.694   0.0000   0.0000  631.060   56.694  ?   ?    24.902   1.1383      ?      ? 
1 1 1   15    5   35 o   10.728   1.0707  117.152   22.973   0.0000   0.0000  117.152   22.973  ?   ?    10.728   1.0707      ?      ? 
1 1 1   15    5   36 o   19.239   0.8010  374.151   30.822   0.0000   0.0000  374.151   30.822  ?   ?    19.239   0.8010      ?      ? 
1 1 1   15    5   37 o   5.0476   1.2777   23.831   15.625   24.202   18.890   23.029   27.806   4.8994   1.6392   5.1958   1.9604 -0.2964482 2.555423 
1 1 1   15    5   38 o   3.0642   1.0052 -14.3124   14.028 -13.0161   17.362 -16.7504   23.809   2.8201   1.3046   3.3083   1.5295 -0.4881454 2.010360 
1 1 1   15    5   39 o   7.0583   1.1960   55.185   16.229   54.700   20.370   56.029   26.851   7.0766   1.4865   7.0400   1.8739 0.3661776E-01 2.391937 
1 1 1   15    5   40 o   7.1171   0.9686   54.428   13.492   47.460   18.773   61.872   19.404   6.5572   1.4681   7.6769   1.2638 -1.119648 1.937118 
1 1 1   15    5   41 o   12.827   0.6509  169.552   16.662  182.337   23.596  156.836   23.532   13.323   0.8855   12.330   0.9542 0.9930620 1.301809 
1 1 1   15    5   42 o   20.033   0.5634  411.672   22.545  386.310   31.684  437.685   32.088   19.395   0.8168   20.670   0.7762 -1.275789 1.126782 
1 1 1   15    5   43 o   3.0693   0.9547  -1.3952   11.332  -1.2838   15.645  -1.5182   16.438   3.0388   1.3351   3.0998   1.3651 -0.6093764E-01 1.909444 
1 1 1   15    5   44 o   8.9385   0.7854   85.591   14.030   81.137   19.547   90.323   20.149   8.6914   1.1245   9.1856   1.0968 -0.4942360 1.570811 
1 1 1   15    5   45 o   6.8524   1.1319   54.196   14.657   47.380   18.039   67.438   25.144   6.3354   1.4544   7.3695   1.7347 -1.034122 2.263766 
1 1 1   15    5   46 o   3.5361   1.0121 -12.1197   11.503 -28.2396   13.350   34.350   22.666   1.8904   0.9369   5.1817   1.7943 -3.291252 2.024195 
1 1 1   15    6    0 o   31.073   0.6528  968.568   38.271  961.294   66.083  972.240   46.946   30.979   1.0666   31.168   0.7531 -0.1889744 1.305674 
1 1 1   15    6    1 o   80.410   1.3421  6500.09  215.841  6520.96  306.025  6479.42  304.473   80.538   1.8999   80.282   1.8963 0.2561340 2.684273 
1 1 1   15    6    2 o   56.487   1.0248  3200.68  115.772  3192.00  164.406  3209.22  163.054   56.410   1.4572   56.564   1.4413 -0.1538544 2.049626 
1 1 1   15    6    3 o   46.668   0.9084  2183.54   84.733  2280.80  120.205  2087.48  119.459   47.703   1.2599   45.632   1.3089 2.070557 1.816797 
1 1 1   15    6    4 o   15.702   0.7517  248.808   23.287  200.854   32.764  297.762   33.104   14.159   1.1570   17.245   0.9598 -3.085654 1.503317 
1 1 1   15    6    5 o   61.731   1.0995  3823.65  135.750  3856.77  192.218  3790.70  191.743   61.999   1.5502   61.464   1.5598 0.5346756 2.199093 
1 1 1   15    6    6 o   51.929   0.9847  2708.72  102.022  2496.03  144.432  2920.53  144.132   49.885   1.4476   53.973   1.3352 -4.087673 1.969386 
1 1 1   15    6    7 o   20.136   0.7200  406.013   28.987  402.233   40.429  410.012   41.584   20.040   1.0087   20.232   1.0277 -0.1922684 1.439992 
1 1 1   15    6    8 o   45.289   0.9159  2056.76   82.964  2051.11  117.058  2062.46  117.600   45.227   1.2941   45.352   1.2965 -0.1247482 1.831878 
1 1 1   15    6    9 o   17.222   0.7381  297.510   25.356  271.139   35.687  324.395   36.034   16.450   1.0848   17.995   1.0012 -1.545813 1.476167 
1 1 1   15    6   10 o   19.009   0.7424  362.417   28.164  391.536   39.968  333.697   39.694   19.770   1.0108   18.249   1.0876 1.521105 1.484802 
1 1 1   15    6   11 o   33.594   0.8238  1132.18   54.932  956.126   76.363  1320.97   79.079   30.881   1.2364   36.308   1.0890 -5.427490 1.647620 
1 1 1   15    6   12 o   38.281   0.8603  1470.26   65.772  1373.16   92.573  1569.23   93.463   37.002   1.2509   39.561   1.1812 -2.559887 1.720516 
1 1 1   15    6   13 o   75.997   1.1147  5752.91  160.159  5645.90  195.859  5968.87  278.243   75.003   1.3057   76.991   1.8070 -1.988029 2.229339 
1 1 1   15    6   14 o   30.268   0.5585  917.415   33.807  915.320   47.776  919.516   47.844   30.233   0.7901   30.303   0.7894 -0.6925774E-01 1.116919 
1 1 1   15    6   15 o   12.107   0.6503  146.774   15.718  148.413   22.980  145.333   21.545   12.169   0.9442   12.044   0.8945 0.1256294 1.300592 
1 1 1   15    6   16 o   22.885   0.5492  524.481   25.135  526.954   35.876  522.098   35.225   22.937   0.7820   22.832   0.7714 0.1054420 1.098460 
1 1 1   15    6   17 f   24.608   0.5550  606.600   27.310  593.599   38.549  619.699   38.695   24.342   0.7918   24.873   0.7779 -0.5301571 1.109963 
1 1 1   15    6   18 o   8.3557   0.9017   72.441   14.228   94.645   20.359   51.247   19.891   9.7091   1.0485   7.0023   1.4673 2.706822 1.803374 
1 1 1   15    6   19 o   18.154   0.5681  330.389   20.624  336.236   29.306  324.651   29.031   18.313   0.8001   17.995   0.8067 0.3186340 1.136179 
1 1 1   15    6   20 o   16.061   0.5856  258.733   18.809  263.634   26.745  253.936   26.457   16.212   0.8248   15.911   0.8314 0.3013592 1.171182 
1 1 1   15    6   21 o   17.879   0.5749  320.824   20.549  331.908   29.105  309.808   29.017   18.188   0.8001   17.570   0.8258 0.6178532 1.149826 
1 1 1   15    6   22 o   13.127   0.6361  173.152   16.692  172.778   23.987  173.504   23.242   13.112   0.9147   13.142   0.8843 -0.2967262E-01 1.272257 
1 1 1   15    6   23 o   25.724   0.5513  664.284   28.362  650.121   39.827  678.857   40.399   25.446   0.7826   26.003   0.7768 -0.5570431 1.102675 
1 1 1   15    6   24 o   8.1928   0.8471   67.822   13.864   71.152   19.527   64.438   19.687   8.3980   1.1626   7.9876   1.2323 0.4103971 1.694210 
1 1 1   15    6   25 o   18.938   0.5570  360.337   21.083  377.719   29.956  343.278   29.677   19.392   0.7724   18.484   0.8028 0.9084721 1.114006 
1 1 1   15    6   26 o   21.827   0.5452  478.822   23.799  482.503   33.609  475.120   33.704   21.912   0.7669   21.742   0.7751 0.1694260 1.090375 
1 1 1   15    6   27 o   23.677   0.5474  563.184   25.920  556.439   36.494  570.050   36.822   23.534   0.7754   23.820   0.7729 -0.2864380 1.094786 
1 1 1   15    6   28 o   14.417   0.6059  209.364   17.457  208.956   25.150  209.743   24.251   14.401   0.8732   14.433   0.8402 -0.3106594E-01 1.211737 
1 1 1   15    6   29 o   11.627   0.6672  136.803   15.466  147.347   21.697  125.912   22.052   12.088   0.8974   11.165   0.9876 0.9235353 1.334422 
1 1 1   15    6   30 o   18.883   0.5684  359.030   21.466  353.338   30.152  364.880   30.567   18.731   0.8049   19.035   0.8029 -0.3037930 1.136889 
1 1 1   15    6   31 o   24.899   0.7836  624.294   39.024  624.294   39.024   0.0000   0.0000   24.899   0.7836  ?   ?       ?      ? 
1 1 1   15    6   32 o   20.686   0.7913  431.089   32.739  431.089   32.739   0.0000   0.0000   20.686   0.7913  ?   ?       ?      ? 
1 1 1   15    6   33 o   19.803   0.6851  388.909   25.694  372.750   31.330  422.103   44.904   19.223   0.8149   20.383   1.1015 -1.159952 1.370184 
1 1 1   15    6   34 o   9.0315   1.1621   83.123   20.992   0.0000   0.0000   83.123   20.992  ?   ?    9.0315   1.1621      ?      ? 
1 1 1   15    6   35 o   10.671   1.0169  115.720   21.701   0.0000   0.0000  115.720   21.701  ?   ?    10.671   1.0169      ?      ? 
1 1 1   15    6   36 o   4.9897   1.6348   25.350   18.820   0.0000   0.0000   25.350   18.820  ?   ?    4.9897   1.6348      ?      ? 
1 1 1   15    6   37 o   14.334   0.7704  207.300   20.786  201.472   25.276  219.475   36.534   14.081   0.8975   14.587   1.2523 -0.5063305 1.540703 
1 1 1   15    6   38 o   6.2421   1.1488   34.745   15.451   13.066   19.097   75.834   26.291   4.1633   1.6111   8.3210   1.6381 -4.157626 2.297599 
1 1 1   15    6   39 o   12.360   0.8274  163.150   19.114  173.608   23.703  143.708   32.320   13.031   0.9095   11.689   1.3825 1.342064 1.654893 
1 1 1   15    6   40 o   16.287   0.5943  271.564   19.314  250.223   27.269  293.047   27.360   15.630   0.8723   16.944   0.8074 -1.313458 1.188576 
1 1 1   15    6   41 o   6.6465   0.9704   50.812   13.163   79.464   18.361   20.522   18.879   8.7437   1.0500   4.5492   1.6322 4.194521 1.940710 
1 1 1   15    6   42 o   10.366   0.7147  113.263   14.595   92.906   20.858  132.792   20.429   9.3998   1.1095   11.333   0.9013 -1.932783 1.429444 
1 1 1   15    6   43 o   6.9447   0.9433   53.805   12.743   67.604   18.350   40.951   17.709   7.9431   1.1551   5.9464   1.4917 1.996719 1.886594 
1 1 1   15    6   44 o   10.149   0.7245  110.498   14.423  134.247   20.431   86.906   20.364   11.314   0.9029   8.9839   1.1333 2.330276 1.449018 
1 1 1   15    6   45 o   6.4262   1.0525   57.118   14.769   76.970   18.139   18.070   25.440   8.4299   1.0759   4.4225   1.8094 4.007378 2.105093 
1 1 1   15    6   46 o   4.1766   1.1917   15.354   15.120   8.3961   19.307   26.390   24.316   3.6428   1.5398   4.7104   1.8193 -1.067577 2.383454 
1 1 1   15    7    0 o   47.008   0.7835  2196.49   69.807  2267.10  120.548  2160.87   85.625   47.559   1.2674   46.457   0.9216 1.102062 1.567003 
1 1 1   15    7    1 o   47.107   0.9102  2224.16   85.729  2294.16  121.906  2155.68  120.582   47.842   1.2741   46.373   1.3001 1.468555 1.820322 
1 1 1   15    7    2 o   32.939   0.7666  1086.73   50.445  1155.38   71.929  1020.28   70.765   33.964   1.0589   31.914   1.1087 2.049791 1.533115 
1 1 1   15    7    3 f   28.510   0.7348  814.210   41.890  801.797   59.463  826.440   59.024   28.294   1.0508   28.727   1.0273 -0.4324894 1.469552 
1 1 1   15    7    4 o   39.229   0.8349  1541.75   65.501  1574.93   93.137  1509.28   92.135   39.647   1.1746   38.811   1.1870 0.8359032 1.669897 
1 1 1   15    7    5 o   46.490   0.9155  2167.23   85.090  2092.55  120.308  2241.99  120.362   45.687   1.3167   47.294   1.2725 -1.607124 1.831085 
1 1 1   15    7    6 o   44.253   0.8931  1963.26   79.040  1946.80  111.949  1979.63  111.612   44.067   1.2702   44.438   1.2558 -0.3713570 1.786189 
1 1 1   15    7    7 o   82.920   1.3878  6919.57  230.157  6933.09  326.138  6906.15  324.847   83.001   1.9647   82.840   1.9607 0.1603622 2.775650 
1 1 1   15    7    8 o   40.883   0.8707  1676.24   71.172  1709.04  100.259  1642.93  101.052   41.288   1.2141   40.479   1.2482 0.8093185 1.741315 
1 1 1   15    7    9 o   29.167   0.7669  852.460   44.724  823.856   62.970  881.578   63.534   28.673   1.0981   29.662   1.0710 -0.9889660 1.533877 
1 1 1   15    7   10 o   17.373   0.7486  302.574   25.976  322.476   36.885  282.992   36.587   17.941   1.0279   16.805   1.0886 1.136065 1.497214 
1 1 1   15    7   11 o   44.307   0.9137  1969.23   80.903  1869.94  113.749  2070.88  115.092   43.175   1.3173   45.440   1.2664 -2.265915 1.827319 
1 1 1   15    7   12 o   71.924   1.2522  5207.27  180.075  5061.72  254.200  5353.89  255.131   70.910   1.7924   72.939   1.7489 -2.029381 2.504309 
1 1 1   15    7   13 o   20.658   0.7001  441.859   26.280  463.897   31.647  392.907   47.167   21.526   0.7351   19.791   1.1916 1.734335 1.400107 
1 1 1   15    7   14 o   29.638   0.5568  879.640   33.007  872.684   46.507  886.699   46.853   29.520   0.7877   29.756   0.7873 -0.2361221 1.113696 
1 1 1   15    7   15 o   9.9602   0.7144   99.295   14.174  101.285   21.098   97.658   19.134   10.050   1.0497   9.8704   0.9693 0.1795444 1.428745 
1 1 1   15    7   16 o   60.908   0.7825  3723.23   95.253  3886.66  134.833  3560.42  134.583   62.247   1.0830   59.569   1.1296 2.677773 1.564944 
1 1 1   15    7   17 o   9.8166   0.7504   97.094   14.637   84.120   20.652  110.190   20.748   9.1528   1.1282   10.480   0.9898 -1.327672 1.500867 
1 1 1   15    7   18 o   12.050   0.6574  145.684   15.843  145.313   22.368  146.058   22.441   12.034   0.9293   12.065   0.9300 -0.3078079E-01 1.314764 
1 1 1   15    7   19 o   18.002   0.5682  324.860   20.455  318.104   28.640  331.894   29.225   17.811   0.8040   18.193   0.8032 -0.3819981 1.136441 
1 1 1   15    7   20 o   44.688   0.6510  2005.67   58.160  1932.83   82.132  2078.94   82.370   43.871   0.9361   45.505   0.9051 -1.634308 1.302053 
1 1 1   15    7   21 o   15.352   0.5966  237.220   18.261  256.546   25.689  217.478   25.964   15.988   0.8034   14.715   0.8822 1.273091 1.193195 
1 1 1   15    7   22 o   11.188   0.6776  125.862   15.158  128.925   21.558  122.867   21.318   11.323   0.9520   11.053   0.9644 0.2700157 1.355125 
1 1 1   15    7   23 o   13.524   0.6134  183.810   16.590  185.663   23.538  181.981   23.386   13.592   0.8659   13.456   0.8690 0.1357088 1.226736 
1 1 1   15    7   24 o   30.597   0.5654  940.255   34.573  893.526   48.629  988.016   49.163   29.826   0.8152   31.368   0.7836 -1.542681 1.130787 
1 1 1   15    7   25 o   21.876   0.5514  480.776   24.073  439.300   33.641  524.307   34.464   20.906   0.8046   22.847   0.7542 -1.940353 1.102818 
1 1 1   15    7   26 o   25.451   0.5473  650.972   27.858  660.435   39.385  641.497   39.410   25.637   0.7681   25.265   0.7799 0.3721313 1.094685 
1 1 1   15    7   27 o   20.533   0.5529  423.579   22.701  414.039   31.789  433.506   32.429   20.297   0.7831   20.769   0.7807 -0.4719906 1.105801 
1 1 1   15    7   28 o   19.580   0.5621  386.249   21.930  345.247   30.762  428.625   31.273   18.516   0.8307   20.644   0.7574 -2.127131 1.124147 
1 1 1   15    7   29 o   22.185   0.5515  495.400   24.463  508.115   34.628  482.733   34.563   22.471   0.7705   21.899   0.7892 0.5717773 1.102931 
1 1 1   15    7   30 o   23.670   0.5518  564.069   26.119  574.743   36.984  553.448   36.893   23.895   0.7739   23.445   0.7868 0.4494267 1.103602 
1 1 1   15    7   31 o   5.5643   1.2437   31.060   14.987   29.214   18.599   34.479   25.308   5.3041   1.6112   5.8245   1.8952 -0.5203319 2.487499 
1 1 1   15    7   32 o   36.475   0.7319  1334.94   50.399  1309.36   61.555  1386.95   87.782   36.025   0.8543   36.925   1.1887 -0.8997231 1.463830 
1 1 1   15    7   33 o   6.4574   1.2504   44.010   15.875   42.901   19.264   46.356   28.023   6.3291   1.5371   6.5858   1.9726 -0.2567520 2.500823 
1 1 1   15    7   34 o   22.349   0.7902  504.107   35.320   0.0000   0.0000  504.107   35.320  ?   ?    22.349   0.7902      ?      ? 
1 1 1   15    7   35 o   10.258   1.0960  107.246   22.485   0.0000   0.0000  107.246   22.485  ?   ?    10.258   1.0960      ?      ? 
1 1 1   15    7   36 o   15.669   0.8557  248.756   26.815   0.0000   0.0000  248.756   26.815  ?   ?    15.669   0.8557      ?      ? 
1 1 1   15    7   37 o   6.4401   1.1523   49.918   16.176   65.652   19.629   16.625   28.553   7.9745   1.2307   4.9056   1.9484 3.068896 2.304554 
1 1 1   15    7   38 o   8.0886   1.1382   72.769   16.748   76.256   20.288   65.306   29.679   8.5850   1.1816   7.5922   1.9457 0.9928374 2.276330 
1 1 1   15    7   39 o   13.407   0.7708  184.916   19.693  182.798   24.366  188.906   33.444   13.363   0.9117   13.451   1.2432 -0.8830166E-01 1.541624 
1 1 1   15    7   40 o   15.981   0.5931  261.261   18.953  255.166   26.814  267.347   26.794   15.790   0.8491   16.172   0.8284 -0.3813658 1.186251 
1 1 1   15    7   41 o   16.463   0.5840  277.993   19.215  288.918   27.156  267.038   27.193   16.796   0.8084   16.131   0.8429 0.6650772 1.167903 
1 1 1   15    7   42 o   11.611   0.8363  142.918   18.272  143.307   31.582  142.722   22.402   11.507   1.3723   11.715   0.9561 -0.2079315 1.672533 
1 1 1   15    7   43 o   11.266   0.8354  134.607   17.852  144.059   30.843  129.847   21.891   11.435   1.3486   11.097   0.9863 0.3378248 1.670845 
1 1 1   15    7   44 o   3.2347   1.0229  -2.1974   12.839  -2.3928   22.390  -2.1018   15.671   3.4945   1.5627   2.9749   1.3203 0.5195789 2.045741 
1 1 1   15    7   45 o   6.5749   1.2167   56.905   16.287   63.778   20.331   44.594   27.212   7.3621   1.4323   5.7877   1.9673 1.574460 2.433470 
1 1 1   15    7   46 o   4.7850   1.2360   25.839   15.194   16.564   19.115   41.758   25.043   4.0346   1.5968   5.5354   1.8872 -1.500860 2.472095 
1 1 1   15    8    0 o   66.955   0.9964  4455.96  126.416  4618.05  218.584  4374.50  154.960   67.833   1.6112   66.076   1.1726 1.756714 1.992704 
1 1 1   15    8    1 o   25.120   0.7112  632.893   35.673  595.866   50.754  669.043   50.150   24.392   1.0404   25.849   0.9701 -1.456955 1.422477 
1 1 1   15    8    2 f   66.530   1.1529  4443.07  153.353  4594.97  217.626  4293.26  216.129   67.662   1.6082   65.397   1.6524 2.265739 2.305819 
1 1 1   15    8    3 o   30.618   0.7486  938.817   45.838  959.270   65.317  918.970   64.342   30.947   1.0553   30.290   1.0621 0.6573467 1.497247 
1 1 1   15    8    4 o   19.749   0.7215  390.295   28.456  420.821   40.878  361.596   39.636   20.498   0.9971   19.000   1.0431 1.498463 1.442989 
1 1 1   15    8    5 o   35.851   0.8025  1288.15   57.520  1326.35   81.410  1250.06   81.281   36.383   1.1188   35.319   1.1507 1.063961 1.604939 
1 1 1   15    8    6 o   48.416   0.9405  2351.22   91.067  2322.39  128.971  2379.90  128.607   48.118   1.3401   48.713   1.3201 -0.5943260 1.881094 
1 1 1   15    8    7 o   8.8090   0.9403   76.491   16.421   65.777   21.678   90.913   25.152   8.0977   1.3385   9.5204   1.3209 -1.422702 1.880582 
1 1 1   15    8    8 o   15.375   0.7570  236.716   23.142  203.673   32.081  272.567   33.416   14.256   1.1252   16.495   1.0129 -2.239173 1.513974 
1 1 1   15    8    9 o   40.037   0.8621  1608.11   68.983  1672.11   97.273  1543.36   97.841   40.842   1.1909   39.233   1.2469 1.608421 1.724226 
1 1 1   15    8   10 o   48.045   0.9500  2316.28   91.231  2211.12  128.528  2423.06  129.516   46.943   1.3690   49.147   1.3176 -2.204460 1.900077 
1 1 1   15    8   11 o   42.126   0.8898  1779.85   74.934  1710.78  105.083  1851.30  106.884   41.293   1.2724   42.959   1.2440 -1.665520 1.779501 
1 1 1   15    8   12 o   18.352   0.6673  330.156   22.689  318.746   27.132  356.694   41.378   17.842   0.7603   18.862   1.0969 -1.019440 1.334629 
1 1 1   15    8   13 o   25.010   0.6709  625.469   31.240  623.166   37.779  630.450   55.556   24.947   0.7572   25.074   1.1078 -0.1268120 1.341880 
1 1 1   15    8   14 o   17.038   0.5589  290.820   19.035  281.265   26.934  300.356   26.905   16.757   0.8036   17.318   0.7768 -0.5602970 1.117713 
1 1 1   15    8   15 o   52.083   0.7057  2719.76   73.500  2681.33  103.996  2758.12  103.893   51.714   1.0055   52.451   0.9904 -0.7373123 1.411330 
1 1 1   15    8   16 o   62.547   0.7975  3929.02   99.666  4123.73  141.001  3734.61  140.898   64.102   1.0998   60.992   1.1551 3.110443 1.594906 
1 1 1   15    8   17 f   44.699   0.6503  2004.82   58.104  1919.77   81.987  2090.64   82.358   43.743   0.9371   45.654   0.9020 -1.910755 1.300688 
1 1 1   15    8   18 o   55.124   0.7333  3052.20   80.828  2966.46  114.132  3138.46  114.484   54.344   1.0501   55.903   1.0239 -1.559338 1.466677 
1 1 1   15    8   19 o   16.040   0.5872  258.108   18.826  246.540   26.511  269.875   26.738   15.676   0.8456   16.403   0.8150 -0.7269630 1.174418 
1 1 1   15    8   20 o   28.412   0.5570  809.829   31.637  779.132   44.499  841.202   44.987   27.866   0.7984   28.957   0.7768 -1.091322 1.113949 
1 1 1   15    8   21 o   11.267   0.6958  128.756   15.492  106.338   21.967  150.938   21.851   10.277   1.0687   12.257   0.8914 -1.979522 1.391673 
1 1 1   15    8   22 o   13.204   0.6348  176.016   16.692  190.123   23.259  161.037   23.968   13.756   0.8454   12.653   0.9471 1.103464 1.269561 
1 1 1   15    8   23 o   21.138   0.5506  448.512   23.271  464.307   33.165  433.193   32.662   21.506   0.7711   20.771   0.7862 0.7346706 1.101246 
1 1 1   15    8   24 o   29.823   0.5599  893.560   33.384  863.128   47.129  924.207   47.295   29.311   0.8039   30.335   0.7795 -1.023550 1.119824 
1 1 1   15    8   25 o   12.690   0.6297  162.430   15.949  152.898   22.784  171.589   22.333   12.321   0.9246   13.059   0.8551 -0.7381096 1.259347 
1 1 1   15    8   26 f   20.750   0.5567  432.849   23.083  412.640   32.637  453.073   32.650   20.263   0.8053   21.237   0.7687 -0.9742603 1.113334 
1 1 1   15    8   27 o   17.707   0.5666  315.400   20.059  306.436   28.263  324.498   28.474   17.452   0.8097   17.961   0.7927 -0.5092430 1.133140 
1 1 1   15    8   28 o   3.9017   1.0558   8.8779   12.164   18.865   16.850  -1.9895   17.577   4.4867   1.5474   3.3166   1.4367 1.170085 2.111571 
1 1 1   15    8   29 o   10.228   0.7258  105.929   14.822   99.024   20.973  112.819   20.951   9.8909   1.0602   10.565   0.9915 -0.6744642 1.451580 
1 1 1   15    8   30 o   32.614   0.5790  1072.36   37.695  988.513   53.001  1158.18   53.621   31.315   0.8462   33.914   0.7906 -2.598217 1.158066 
1 1 1   15    8   31 o   14.435   0.7462  205.913   20.439  195.472   24.929  227.324   35.699   13.916   0.8957   14.954   1.1936 -1.037500 1.492330 
1 1 1   15    8   32 o   22.199   0.6904  499.946   28.708  502.085   34.999  495.548   50.188   22.319   0.7840   22.079   1.1366 0.2406139 1.380756 
1 1 1   15    8   33 o   13.311   0.8521  194.197   20.313  217.550   24.822  146.846   35.345   14.679   0.8455   11.943   1.4798 2.736038 1.704274 
1 1 1   15    8   34 o   5.8369   1.5916   36.563   19.092   0.0000   0.0000   36.563   19.092  ?   ?    5.8369   1.5916      ?      ? 
1 1 1   15    8   35 o   11.134   0.9804  125.949   21.833   0.0000   0.0000  125.949   21.833  ?   ?    11.134   0.9804      ?      ? 
1 1 1   15    8   36 f   17.057   0.8187  294.588   27.929   0.0000   0.0000  294.588   27.929  ?   ?    17.057   0.8187      ?      ? 
1 1 1   15    8   37 o   6.8545   1.3073   52.455   19.507   28.605   28.056   74.774   27.141   5.4588   1.9854   8.2501   1.7014 -2.791276 2.614651 
1 1 1   15    8   38 o   7.7602   1.1563   69.263   16.521   76.119   20.039   54.716   29.189   8.5762   1.1683   6.9442   1.9957 1.632015 2.312525 
1 1 1   15    8   39 o   13.302   0.9057  186.285   24.005  173.156   34.510  198.593   33.414   12.813   1.3467   13.790   1.2115 -0.9772863 1.811449 
1 1 1   15    8   40 o   3.2982   1.0515  -7.5861   13.802  -1.6788   23.845 -10.5625   16.926   3.7611   1.6505   2.8353   1.3032 0.9258361 2.102951 
1 1 1   15    8   41 o   5.0191   1.1921   27.820   14.844   11.961   25.129   36.320   18.396   4.3723   1.7947   5.6660   1.5695 -1.293660 2.384114 
1 1 1   15    8   42 o   9.0241   1.0392   94.261   16.711   79.405   28.654  101.917   20.571   8.1992   1.7970   9.8490   1.0443 -1.649797 2.078380 
1 1 1   15    8   43 o   2.9885   0.9796 -10.7385   13.187  -8.8456   22.467 -11.7334   16.289   3.3020   1.5117   2.6750   1.2464 0.6270239 1.959242 
1 1 1   15    8   44 o   4.4752   1.1055   22.995   12.195   27.082   14.361   12.423   23.095   4.8299   1.4032   4.1205   1.7088 0.7093263 2.211096 
1 1 1   15    8   45 o   3.0617   0.9510  -0.7569   11.678   8.0889   13.761 -23.5180   22.074   3.3127   1.3399   2.8107   1.3501 0.5019929 1.902091 
1 1 1   15    8   46 o   3.1300   0.9751   1.2055   11.914   8.3192   13.796 -19.6657   23.630   3.2874   1.3373   2.9725   1.4194 0.3148615 1.950143 
1 1 1   15    9    0 o   45.435   0.7615  2034.64   65.800  2174.18  113.710  1964.39   80.679   46.577   1.2207   44.294   0.9107 2.282475 1.522978 
1 1 1   15    9    1 o   41.849   0.8509  1755.06   71.179  1835.02  101.311  1677.12  100.028   42.792   1.1838   40.906   1.2226 1.885349 1.701815 
1 1 1   15    9    2 o   61.028   1.0820  3737.82  132.064  3783.44  187.439  3692.85  186.102   61.398   1.5264   60.657   1.5340 0.7405968 2.164091 
1 1 1   15    9    3 o   61.851   1.0952  3840.82  135.461  3797.90  192.244  3883.14  190.904   61.506   1.5628   62.196   1.5347 -0.6907616 2.190358 
1 1 1   15    9    4 o   57.994   1.0484  3375.82  121.515  3542.89  172.852  3212.58  170.860   59.417   1.4546   56.572   1.5101 2.845325 2.096725 
1 1 1   15    9    5 o   17.083   0.7223  292.355   24.668  292.366   34.383  292.344   35.412   17.084   1.0063   17.082   1.0365 0.1556396E-02 1.444656 
1 1 1   15    9    6 o   43.063   0.8828  1859.73   76.022  1825.65  107.610  1893.68  107.412   42.668   1.2610   43.458   1.2358 -0.7899971 1.765599 
1 1 1   15    9    7 o   42.591   0.8778  1820.67   74.649  1946.01  105.708  1695.98  105.431   44.059   1.1996   41.124   1.2819 2.934906 1.755657 
1 1 1   15    9    8 o   35.293   0.8173  1248.91   57.667  1287.14   81.422  1210.43   81.686   35.837   1.1360   34.750   1.1753 1.087112 1.634611 
1 1 1   15    9    9 o   38.293   0.8455  1470.12   64.749  1452.08   91.092  1488.55   92.054   38.056   1.1968   38.531   1.1945 -0.4751091 1.690946 
1 1 1   15    9   10 o   15.457   0.7543  239.844   23.283  252.258   32.673  227.039   33.186   15.865   1.0297   15.049   1.1026 0.8163214 1.508648 
1 1 1   15    9   11 f   44.953   0.9201  2028.26   82.628  1900.44  115.954  2160.13  117.774   43.510   1.3325   46.396   1.2692 -2.885853 1.840238 
1 1 1   15    9   12 o   37.571   0.7070  1359.16   50.351  1252.33   61.018  1587.14   89.139   35.359   0.8628   39.783   1.1203 -4.424061 1.414084 
1 1 1   15    9   13 o   57.331   0.9053  3253.59   98.209  3160.64  119.934  3442.78  171.098   56.141   1.0682   58.521   1.4619 -2.380505 1.810515 
1 1 1   15    9   14 o   10.762   0.8450  105.369   16.736   90.697   19.592  144.978   32.191   9.5105   1.0300   12.013   1.3398 -2.502448 1.689991 
1 1 1   15    9   15 o   28.140   0.5543  793.278   31.192  786.223   44.187  800.286   44.038   28.015   0.7886   28.265   0.7790 -0.2500439 1.108507 
1 1 1   15    9   16 o   20.336   0.5478  414.493   22.273  412.112   31.864  416.767   31.145   20.278   0.7857   20.394   0.7636 -0.1154499 1.095605 
1 1 1   15    9   17 o   29.693   0.5620  883.745   33.370  867.185   46.859  900.786   47.534   29.411   0.7966   29.976   0.7929 -0.5647430 1.123940 
1 1 1   15    9   18 o   40.209   0.6182  1622.45   49.701  1573.47   70.237  1671.56   70.338   39.599   0.8868   40.819   0.8616 -1.219570 1.236448 
1 1 1   15    9   19 o   12.832   0.6336  165.405   16.252  170.983   22.910  159.755   23.059   13.051   0.8777   12.613   0.9141 0.4378223 1.267244 
1 1 1   15    9   20 o   19.471   0.5578  380.482   21.719  377.659   30.779  383.282   30.652   19.399   0.7933   19.543   0.7842 -0.1446800 1.115502 
1 1 1   15    9   21 o   28.510   0.5543  815.953   31.600  797.422   44.544  834.727   44.836   28.183   0.7903   28.837   0.7774 -0.6535263 1.108541 
1 1 1   15    9   22 o   29.144   0.5593  853.002   32.592  878.902   46.221  827.388   45.965   29.586   0.7811   28.702   0.8007 0.8830986 1.118628 
1 1 1   15    9   23 o   21.770   0.5479  475.845   23.856  473.269   33.661  478.446   33.816   21.711   0.7752   21.830   0.7745 -0.1184921 1.095826 
1 1 1   15    9   24 o   14.286   0.5997  205.128   17.131  210.158   24.596  200.390   23.873   14.456   0.8507   14.116   0.8456 0.3394756 1.199475 
1 1 1   15    9   25 o   30.240   0.5645  919.285   34.138  928.158   48.349  910.463   48.207   30.386   0.7956   30.094   0.8009 0.2921124 1.128930 
1 1 1   15    9   26 o   15.714   0.5861  248.755   18.380  232.484   26.167  264.600   25.823   15.202   0.8606   16.225   0.7958 -1.023090 1.172154 
1 1 1   15    9   27 o   18.408   0.5596  341.138   20.590  327.683   29.132  354.567   29.104   18.043   0.8073   18.773   0.7751 -0.7303543 1.119185 
1 1 1   15    9   28 o   8.3747   0.8091   71.259   13.518   75.689   18.926   66.645   19.316   8.6458   1.0945   8.1035   1.1918 0.5423298 1.618140 
1 1 1   15    9   29 o   22.296   0.5485  500.438   24.457  497.817   34.714  503.022   34.462   22.237   0.7805   22.355   0.7708 -0.1177845 1.096968 
1 1 1   15    9   30 o   18.277   0.5690  336.985   20.759  360.737   29.331  313.144   29.386   18.928   0.7748   17.626   0.8336 1.302206 1.138044 
1 1 1   15    9   31 o   8.7184   1.0694   84.633   16.851   96.557   21.106   63.672   27.984   9.7585   1.0814   7.6783   1.8452 2.080202 2.138735 
1 1 1   15    9   32 o   16.474   0.7046  261.859   22.220  233.138   27.132  320.351   38.720   15.189   0.8931   17.759   1.0901 -2.570443 1.409272 
1 1 1   15    9   33 o   25.395   0.8071  656.563   40.953  662.278   59.317  651.357   56.611   25.492   1.1635   25.299   1.1189 0.1931515 1.614145 
1 1 1   15    9   34 o   5.0812   1.2440   25.938   15.730   0.4592   31.798   34.194   18.100   4.5122   1.9435   5.6503   1.5535 -1.138046 2.488089 
1 1 1   15    9   35 o   17.391   0.8241  306.017   28.663   0.0000   0.0000  306.017   28.663  ?   ?    17.391   0.8241      ?      ? 
1 1 1   15    9   36 o   3.4940   1.0929  -4.2171   14.046  -2.6110   25.045  -4.9542   16.966   3.8931   1.7004   3.0950   1.3736 0.7981224 2.185900 
1 1 1   15    9   37 o   4.6757   1.2166   7.9882   18.409   40.968   25.340 -28.8732   26.789   6.1078   1.8854   3.2437   1.5382 2.864133 2.433219 
1 1 1   15    9   38 o   4.1318   1.1658  -0.1805   17.042 -30.3517   24.481   28.187   23.739   3.0061   1.4380   5.2574   1.8354 -2.251245 2.331637 
1 1 1   15    9   39 f   9.9622   1.1581  111.611   21.627  147.880   30.541   75.130   30.630   11.855   1.2881   8.0694   1.9249 3.785645 2.316104 
1 1 1   15    9   40 o   4.3909   1.1111   18.362   12.523   12.810   17.345   24.407   18.098   3.9865   1.5374   4.7953   1.6045 -0.8088851 2.222179 
1 1 1   15    9   41 o   5.3728   1.0603   31.592   12.684   16.140   17.644   48.117   18.246   4.1849   1.5651   6.5608   1.4308 -2.375937 2.120587 
1 1 1   15    9   42 o   5.4501   1.0506   34.166   12.504   48.425   17.519   19.362   17.852   6.5490   1.3810   4.3512   1.5835 2.197757 2.101129 
1 1 1   15    9   43 o   9.4355   1.0332  106.426   16.660  115.373   20.061   86.540   29.908   10.464   0.9586   8.4075   1.8306 2.056014 2.066376 
1 1 1   15    9   44 o   3.3462   1.0308   2.6853   11.969   2.8145   14.204   2.3686   22.233   3.0645   1.3090   3.6278   1.5928 -0.5633028 2.061663 
1 1 1   15    9   45 o   9.8532   0.9556  119.757   15.064  129.815   17.667   92.966   28.833   11.118   0.7945   8.5883   1.7383 2.529778 1.911240 
1 1 1   15   10    0 o   25.011   0.6097  613.231   29.046  668.637   50.250  585.429   35.596   25.838   0.9724   24.185   0.7359 1.653009 1.219483 
1 1 1   15   10    1 f   53.622   0.9870  2885.08  105.765  3041.84  150.441  2731.88  148.722   55.067   1.3660   52.178   1.4251 2.888149 1.974070 
1 1 1   15   10    2 o   6.4723   1.1118   43.338   14.793   62.625   21.332   25.470   20.532   7.7793   1.4235   5.1652   1.7083 2.614135 2.223681 
1 1 1   15   10    3 o   75.223   1.2730  5690.45  191.471  5864.35  271.723  5518.94  269.849   76.369   1.7790   74.076   1.8214 2.293030 2.546072 
1 1 1   15   10    4 o   16.508   0.7345  274.915   24.053  310.795   33.706  237.684   34.335   17.615   0.9567   15.400   1.1148 2.214992 1.469014 
1 1 1   15   10    5 f   73.834   1.2620  5483.61  186.290  5341.61  264.342  5623.72  262.575   72.878   1.8136   74.791   1.7554 -1.913200 2.523994 
1 1 1   15   10    6 o   13.717   0.7763  187.805   21.226  167.627   29.115  210.696   31.011   12.933   1.1256   14.501   1.0692 -1.568130 1.552508 
1 1 1   15   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10    8 o   35.448   0.8197  1259.77   58.097  1220.19   81.810  1300.04   82.518   34.885   1.1726   36.010   1.1458 -1.125584 1.639413 
1 1 1   15   10    9 o   29.309   0.7724  861.899   45.228  905.120   63.824  818.301   64.102   30.049   1.0620   28.568   1.1219 1.481441 1.544831 
1 1 1   15   10   10 o   15.236   0.7740  233.644   23.491  252.825   32.823  213.502   33.635   15.882   1.0333   14.591   1.1526 1.291386 1.547997 
1 1 1   15   10   11 o   28.096   0.7832  792.773   43.920  813.934   60.705  769.529   63.623   28.493   1.0653   27.699   1.1485 0.7939205 1.566452 
1 1 1   15   10   12 o   19.396   0.6652  363.793   23.818  344.276   28.288  411.325   44.145   18.541   0.7628   20.251   1.0899 -1.710077 1.330369 
1 1 1   15   10   13 o   46.925   0.8116  2199.07   71.714  2179.03   87.530  2239.99  125.076   46.627   0.9386   47.222   1.3243 -0.5947876 1.623228 
1 1 1   15   10   14 o   37.924   0.7332  1424.38   52.483  1389.17   63.973  1496.87   91.788   37.234   0.8591   38.614   1.1885 -1.380520 1.466485 
1 1 1   15   10   15 o   81.356   0.9724  6662.27  158.205  6567.88  223.650  6756.82  223.820   80.776   1.3844   81.936   1.3658 -1.160812 1.944735 
1 1 1   15   10   16 o   2.7076   0.8768 -10.9360   10.567  -7.5357   16.220 -13.4430   13.927   2.9546   1.3250   2.4606   1.1485 0.4939575 1.753514 
1 1 1   15   10   17 o   32.284   0.5725  1045.16   36.967  1044.21   52.363  1046.09   52.195   32.269   0.8113   32.299   0.8080 -0.2933502E-01 1.145056 
1 1 1   15   10   18 o   34.746   0.5855  1211.26   40.688  1203.56   57.522  1218.98   57.563   34.635   0.8304   34.857   0.8257 -0.2218208 1.171034 
1 1 1   15   10   19 o   13.741   0.6111  189.573   16.793  187.105   23.672  192.074   23.827   13.650   0.8671   13.831   0.8614 -0.1804323 1.222214 
1 1 1   15   10   20 o   21.117   0.5453  447.815   23.011  427.617   32.572  467.940   32.513   20.640   0.7891   21.595   0.7528 -0.9548759 1.090563 
1 1 1   15   10   21 o   13.108   0.6268  173.233   16.328  149.836   22.954  197.195   23.230   12.205   0.9404   14.010   0.8290 -1.805744 1.253641 
1 1 1   15   10   22 o   36.426   0.5953  1333.09   43.365  1309.71   61.288  1356.53   61.367   36.105   0.8488   36.747   0.8350 -0.6425323 1.190631 
1 1 1   15   10   23 o   15.458   0.5913  240.358   18.265  251.263   25.776  229.360   25.885   15.813   0.8150   15.104   0.8569 0.7088070 1.182605 
1 1 1   15   10   24 o   4.6481   1.0695   19.152   12.238   6.4880   16.939   32.978   17.699   3.6978   1.4898   5.5985   1.5349 -1.900691 2.138985 
1 1 1   15   10   25 o   16.261   0.5776  265.672   18.768  250.042   26.247  282.023   26.846   15.771   0.8321   16.752   0.8013 -0.9814777 1.155215 
1 1 1   15   10   26 o   8.1127   0.8361   66.635   13.562   64.976   18.889   68.401   19.482   8.0088   1.1793   8.2166   1.1855 -0.2077742 1.672184 
1 1 1   15   10   27 o   14.188   0.6099  203.552   17.236  221.601   24.162  184.852   24.595   14.836   0.8143   13.539   0.9083 1.296995 1.219861 
1 1 1   15   10   28 o   21.890   0.5516  482.415   24.145  488.017   33.996  476.713   34.299   22.020   0.7719   21.761   0.7881 0.2594738 1.103164 
1 1 1   15   10   29 o   6.9499   0.9788   50.720   13.309   61.156   18.789   40.212   18.854   7.7570   1.2111   6.1429   1.5381 1.614122 1.957680 
1 1 1   15   10   30 o   14.832   0.7394  221.446   20.644  218.879   25.189  226.700   36.031   14.732   0.8549   14.931   1.2066 -0.1987839 1.478745 
1 1 1   15   10   31 o   19.402   0.6875  375.884   25.165  366.068   30.663  396.135   44.044   19.055   0.8046   19.749   1.1151 -0.6938229 1.375043 
1 1 1   15   10   32 f   10.949   1.0186  123.264   22.289  126.323   31.243  120.093   31.808   11.094   1.4082   10.804   1.4721 0.2899113 2.037144 
1 1 1   15   10   33 o   14.027   0.9030  199.175   25.331   0.0000   0.0000  199.175   25.331  ?   ?    14.027   0.9030      ?      ? 
1 1 1   15   10   34 o   3.0939   1.3971  -8.8363   18.390   0.0000   0.0000  -8.8363   18.390  ?   ?    3.0939   1.3971      ?      ? 
1 1 1   15   10   35 o   23.868   0.7878  576.066   37.605   0.0000   0.0000  576.066   37.605  ?   ?    23.868   0.7878      ?      ? 
1 1 1   15   10   36 o   12.156   0.8085  145.709   18.774  173.173   32.729  132.241   22.919   12.937   1.2649   11.375   1.0074 1.561853 1.617080 
1 1 1   15   10   37 o   14.571   0.7952  229.368   21.153  190.871   36.686  248.543   25.891   13.509   1.3578   15.632   0.8281 -2.123406 1.590435 
1 1 1   15   10   38 o   7.4310   1.1659   63.391   16.390   69.394   20.065   51.355   28.410   8.1559   1.2301   6.7062   1.9810 1.449680 2.331850 
1 1 1   15   10   39 o   4.5990   1.2047   19.619   14.243   19.834   17.579   19.206   24.298   4.4712   1.5781   4.7269   1.8206 -0.2557101 2.409322 
1 1 1   15   10   40 o   3.6434   1.0698   4.2733   13.532   14.133   16.849 -13.6414   22.711   4.0330   1.5250   3.2538   1.5006 0.7791531 2.139506 
1 1 1   15   10   41 o   11.074   0.6886  127.671   15.199  114.666   21.251  141.287   21.746   10.478   1.0141   11.670   0.9317 -1.191612 1.377114 
1 1 1   15   10   42 o   10.384   0.7043  113.840   14.612  116.952   20.405  110.565   20.934   10.545   0.9675   10.223   1.0238 0.3220749 1.408663 
1 1 1   15   10   43 o   11.838   0.8819  171.037   16.265  187.212   18.684  120.406   33.055   13.488   0.6926   10.189   1.6221 3.298335 1.763768 
1 1 1   15   10   44 o   4.4624   1.1576   21.192   12.281   19.746   14.193   25.502   24.498   4.1797   1.4208   4.7450   1.8279 -0.5653510 2.315145 
1 1 1   15   10   45 o   7.7658   0.9561   60.191   13.348   46.749   15.481   99.151   26.356   6.3432   1.2646   9.1885   1.4342 -2.845332 1.912112 
1 1 1   15   11    0 o   31.629   0.6591  1000.09   39.318  1007.39   68.180  996.454   48.127   31.707   1.0751   31.551   0.7627 0.1566639 1.318196 
1 1 1   15   11    1 o   11.946   0.8002  142.717   18.934  171.299   27.594  117.286   26.029   13.075   1.0552   10.816   1.2032 2.259224 1.600381 
1 1 1   15   11    2 o   30.753   0.7511  948.016   46.177  929.990   65.881  965.425   64.743   30.465   1.0813   31.042   1.0428 -0.5771599 1.502211 
1 1 1   15   11    3 o   46.488   0.9080  2167.03   84.421  2190.64  120.254  2144.09  118.544   46.738   1.2865   46.239   1.2819 0.4988403 1.816093 
1 1 1   15   11    4 o   42.017   0.8650  1772.45   72.582  1674.03  103.251  1868.61  102.052   40.859   1.2635   43.175   1.1818 -2.316849 1.730088 
1 1 1   15   11    5 o   32.621   0.7766  1066.62   50.660  1051.77   72.023  1081.15   71.271   32.396   1.1116   32.847   1.0849 -0.4510498 1.553287 
1 1 1   15   11    6 o   27.669   0.7502  767.414   41.480  728.785   58.459  806.583   58.867   26.966   1.0839   28.371   1.0374 -1.405485 1.500408 
1 1 1   15   11    7 o   21.320   1.0471  455.570   44.650   0.0000   0.0000  455.570   44.650  ?   ?    21.320   1.0471      ?      ? 
1 1 1   15   11    8 o   26.998   0.7581  730.780   40.929  735.752   57.529  725.683   58.243   27.092   1.0617   26.904   1.0824 0.1872921 1.516211 
1 1 1   15   11    9 o   50.728   0.9800  2584.36   99.378  2478.25  139.918  2692.38  141.174   49.674   1.4084   51.782   1.3632 -2.108601 1.960024 
1 1 1   15   11   10 o   34.139   0.8166  1167.59   55.709  1103.36   77.373  1236.74   80.275   33.164   1.1665   35.114   1.1431 -1.949566 1.633204 
1 1 1   15   11   11 o   71.536   1.2471  5159.98  178.221  4863.26  251.368  5459.91  252.721   69.452   1.8096   73.619   1.7164 -4.167305 2.494166 
1 1 1   15   11   12 o   28.392   0.6541  773.090   35.013  710.702   42.177  911.401   62.798   26.638   0.7917   30.147   1.0415 -3.509844 1.308252 
1 1 1   15   11   13 o   16.468   0.7137  272.965   21.440  274.404   25.573  269.562   39.335   16.551   0.7725   16.385   1.2003 0.1658821 1.427426 
1 1 1   15   11   14 o   31.061   0.7044  980.266   40.945  1003.84   50.109  932.910   71.026   31.649   0.7916   30.472   1.1654 1.177021 1.408874 
1 1 1   15   11   15 o   30.386   0.5616  925.552   34.129  933.956   48.458  917.280   48.075   30.523   0.7938   30.249   0.7946 0.2738056 1.123192 
1 1 1   15   11   16 o   15.031   0.5854  226.302   17.561  247.682   25.302  206.432   24.392   15.717   0.8049   14.346   0.8501 1.370532 1.170742 
1 1 1   15   11   17 o   10.119   0.7290  103.342   14.676  114.577   20.643   91.860   20.869   10.681   0.9664   9.5577   1.0917 1.123037 1.457996 
1 1 1   15   11   18 o   9.4259   0.7544   89.508   14.176   98.409   20.162   80.806   19.936   9.8925   1.0191   8.9594   1.1126 0.9331198 1.508738 
1 1 1   15   11   19 o   5.5248   1.0709   32.015   12.466   40.330   17.251   22.928   18.034   6.1921   1.4228   4.8576   1.6007 1.334485 2.141701 
1 1 1   15   11   20 o   18.460   0.5571  342.186   20.561  354.157   29.169  330.362   28.988   18.782   0.7765   18.138   0.7991 0.6440353 1.114241 
1 1 1   15   11   21 o   10.136   0.7067  103.236   14.301  112.257   20.661   94.938   19.814   10.562   0.9781   9.7102   1.0203 0.8515444 1.413365 
1 1 1   15   11   22 o   20.154   0.5509  407.993   22.158  373.876   31.045  443.424   31.637   19.293   0.8046   21.016   0.7527 -1.723772 1.101741 
1 1 1   15   11   23 o   6.8444   0.9587   48.436   12.857   39.562   17.832   58.045   18.556   6.1161   1.4749   7.5726   1.2252 -1.456586 1.917431 
1 1 1   15   11   24 o   11.750   0.6583  139.550   15.411  150.206   21.497  128.281   22.106   12.218   0.8797   11.283   0.9797 0.9352427 1.316681 
1 1 1   15   11   25 o   21.498   0.5546  464.325   23.838  474.759   34.215  454.482   33.232   21.733   0.7872   21.264   0.7814 0.4683628 1.109166 
1 1 1   15   11   26 f   22.894   0.5580  527.832   25.527  515.967   36.627  539.038   35.596   22.640   0.8089   23.148   0.7689 -0.5079498 1.116004 
1 1 1   15   11   27 o   14.568   0.6190  214.005   17.988  213.080   26.389  214.807   24.584   14.534   0.9078   14.602   0.8418 -0.6757355E-01 1.238058 
1 1 1   15   11   28 o   7.4779   1.0712   52.996   15.372   84.182   26.298   36.808   18.946   9.0707   1.4496   5.8852   1.5775 3.185576 2.142402 
1 1 1   15   11   29 o   15.302   0.7221  233.377   21.081  248.764   36.140  225.441   25.954   15.654   1.1544   14.951   0.8680 0.7031631 1.444283 
1 1 1   15   11   30 o   5.0151   1.2992   19.403   17.851   5.1641   25.295   33.528   25.195   4.2713   1.7812   5.7589   1.8918 -1.487543 2.598336 
1 1 1   15   11   31 o   4.8753   1.2662   15.104   17.563   36.411   25.668  -3.6544   24.084   5.9359   1.9065   3.8148   1.6668 2.121036 2.532372 
1 1 1   15   11   32 o   23.342   0.7993  556.151   37.061  478.961   52.043  635.569   52.789   21.668   1.2009   25.017   1.0551 -3.348742 1.598556 
1 1 1   15   11   33 o   7.8520   1.2150   68.331   16.749   59.158   33.243   71.451   19.390   7.3386   2.1358   8.3654   1.1589 -1.026867 2.429997 
1 1 1   15   11   34 o   9.6624   1.1946  118.303   18.803   63.801   35.138  140.173   22.258   7.5752   2.1933   11.750   0.9472 -4.174297 2.389108 
1 1 1   15   11   35 o   13.102   0.9328  174.532   24.443   0.0000   0.0000  174.532   24.443  ?   ?    13.102   0.9328      ?      ? 
1 1 1   15   11   36 o   10.028   1.0092  113.280   17.531   89.686   30.825  124.559   21.313   9.0157   1.7727   11.041   0.9652 -2.025306 2.018411 
1 1 1   15   11   37 o   21.922   0.7155  509.075   29.032  448.636   50.084  539.659   35.628   20.792   1.2044   23.052   0.7728 -2.259806 1.430977 
1 1 1   15   11   38 o   12.704   0.7908  162.746   19.068  152.841   23.235  183.172   33.366   12.194   0.9527   13.214   1.2625 -1.020226 1.581682 
1 1 1   15   11   39 f   6.4944   1.2121   44.893   15.164   38.485   18.333   58.774   26.984   5.8644   1.5425   7.1244   1.8701 -1.259933 2.424112 
1 1 1   15   11   40 o   3.3862   1.0595  -2.7290   14.057   2.9485   17.473 -13.1447   23.666   3.4349   1.4591   3.3374   1.5365 0.9755850E-01 2.118945 
1 1 1   15   11   41 o   6.7088   0.9841   50.549   12.772   48.932   18.109   52.149   18.016   6.5871   1.4166   6.8304   1.3665 -0.2433090 1.968295 
1 1 1   15   11   42 o   4.6847   1.1538   23.627   12.033   23.334   13.764   24.579   24.784   4.5399   1.3876   4.8296   1.8439 -0.2896934 2.307663 
1 1 1   15   11   43 o   8.5019   1.0039   85.714   13.918   89.307   16.121   75.190   27.586   9.2262   0.8736   7.7776   1.8078 1.448617 2.007816 
1 1 1   15   11   44 o   2.6666   0.8548 -12.4826   11.559   5.5798   13.489 -62.3983   22.424   3.1405   1.3044   2.1927   1.1050 0.9478607 1.709525 
1 1 1   15   11   45 o   3.6802   1.0861   7.4323   11.832   2.4888   13.716   21.809   23.391   2.9508   1.2737   4.4096   1.7597 -1.458801 2.172282 
1 1 1   15   12    0 o   15.445   0.6187  234.247   18.137  253.284   31.554  224.855   22.164   15.901   0.9922   14.988   0.7394 0.9133015 1.237372 
1 1 1   15   12    1 o   23.856   0.7085  569.957   33.781  598.395   48.213  542.533   47.346   24.441   0.9863   23.271   1.0173 1.170046 1.416903 
1 1 1   15   12    2 o   37.659   0.8150  1422.36   61.348  1383.57   87.423  1459.99   86.111   37.150   1.1766   38.167   1.1281 -1.016068 1.630027 
1 1 1   15   12    3 o   35.655   0.7959  1273.70   56.741  1317.70   81.155  1231.62   79.363   36.258   1.1191   35.053   1.1320 1.205162 1.591856 
1 1 1   15   12    4 o   32.884   0.7725  1083.85   50.793  1120.92   72.206  1047.54   71.464   33.442   1.0796   32.327   1.1053 1.115036 1.545083 
1 1 1   15   12    5 o   25.478   0.7265  650.562   37.010  669.799   52.519  631.585   52.162   25.853   1.0157   25.103   1.0390 0.7495651 1.452978 
1 1 1   15   12    6 o   56.256   1.0353  3181.32  116.410  3076.12  165.498  3284.35  163.774   55.329   1.4956   57.183   1.4320 -1.853436 2.070615 
1 1 1   15   12    7 o   42.297   0.8848  1796.52   74.788  1863.27  105.212  1728.35  106.328   43.095   1.2207   41.499   1.2811 1.596405 1.769544 
1 1 1   15   12    8 o   21.025   0.7455  444.845   31.228  479.180   43.563  408.551   44.789   21.866   0.9962   20.184   1.1095 1.681108 1.491090 
1 1 1   15   12    9 o   33.540   0.8018  1128.09   53.772  1099.31   75.373  1157.93   76.736   33.104   1.1384   33.976   1.1293 -0.8720970 1.603526 
1 1 1   15   12   10 o   33.116   0.8165  1100.89   53.685  932.543   74.559  1282.13   77.363   30.479   1.2231   35.753   1.0819 -5.274063 1.632941 
1 1 1   15   12   11 f   37.323   0.8441  1397.29   62.983  1342.40   87.960  1455.04   90.227   36.570   1.2026   38.076   1.1848 -1.505455 1.688238 
1 1 1   15   12   12 o   37.528   0.7303  1404.18   51.429  1388.28   62.524  1437.43   90.431   37.221   0.8399   37.835   1.1951 -0.6134834 1.460697 
1 1 1   15   12   13 o   30.166   0.6765  895.687   38.453  863.282   46.677  964.129   67.836   29.348   0.7952   30.984   1.0947 -1.635637 1.353033 
1 1 1   15   12   14 o   41.499   0.7513  1693.17   59.177  1618.70   72.263  1844.77  103.111   40.169   0.8995   42.829   1.2037 -2.659855 1.502689 
1 1 1   15   12   15 o   34.380   0.5791  1185.41   39.773  1262.86   56.675  1110.25   55.830   35.489   0.7985   33.271   0.8390 2.217922 1.158242 
1 1 1   15   12   16 o   26.124   0.5444  684.611   28.430  669.287   40.451  699.568   39.966   25.834   0.7829   26.414   0.7565 -0.5804558 1.088717 
1 1 1   15   12   17 o   11.602   0.6438  136.856   14.754  118.625   21.585  152.845   20.213   10.863   0.9935   12.341   0.8190 -1.478042 1.287529 
1 1 1   15   12   18 o   6.3450   1.0201   42.501   12.797   31.009   17.968   54.328   18.229   5.4641   1.5645   7.2259   1.3096 -1.761756 2.040243 
1 1 1   15   12   19 o   31.782   0.5698  1014.44   36.213  1026.75   51.124  1002.04   51.303   31.977   0.7994   31.588   0.8121 0.3891869 1.139506 
1 1 1   15   12   20 o   15.926   0.5743  254.647   18.280  242.572   25.596  267.217   26.115   15.539   0.8236   16.312   0.8005 -0.7723503 1.148515 
1 1 1   15   12   21 o   22.529   0.5506  510.136   24.784  489.232   35.296  530.465   34.808   22.071   0.7996   22.987   0.7571 -0.9163761 1.101183 
1 1 1   15   12   22 o   16.438   0.5881  271.228   19.247  308.466   27.856  237.210   26.625   17.520   0.7950   15.356   0.8669 2.163402 1.176221 
1 1 1   15   12   23 o   19.098   0.5641  366.050   21.522  379.172   31.359  354.366   29.591   19.419   0.8074   18.776   0.7880 0.6435490 1.128198 
1 1 1   15   12   24 o   28.726   0.6891  841.219   37.181  802.112   64.040  861.104   45.666   28.179   1.1363   29.274   0.7800 -1.095951 1.378250 
1 1 1   15   12   25 o   5.6203   1.1636   34.529   14.155   19.940   24.612   41.739   17.302   4.9616   1.8499   6.2790   1.4120 -1.317347 2.327233 
1 1 1   15   12   26 o   17.957   0.6995  326.230   23.498  324.181   41.219  327.216   28.601   17.883   1.1525   18.031   0.7931 -0.1476765 1.398997 
1 1 1   15   12   27 o   11.438   0.8324  130.913   17.724  137.980   31.815  127.733   21.342   11.628   1.3680   11.247   0.9488 0.3815727 1.664806 
1 1 1   15   12   28 f   4.9353   1.1824   24.028   14.206   9.9734   24.871   30.833   17.307   4.4617   1.8025   5.4088   1.5309 -0.9470139 2.364842 
1 1 1   15   12   29 o   17.836   0.6966  319.783   23.550  327.778   40.556  315.716   28.927   17.972   1.1283   17.700   0.8171 0.2722187 1.393126 
1 1 1   15   12   30 o   11.111   0.8280  119.005   17.576  104.954   21.391  148.196   30.833   10.173   1.0513   12.049   1.2795 -1.875263 1.656043 
1 1 1   15   12   31 o   34.622   0.7215  1204.55   47.216  1182.71   57.754  1248.58   81.992   34.228   0.8437   35.016   1.1708 -0.7878380 1.443091 
1 1 1   15   12   32 o   16.260   0.7291  268.717   22.316  268.844   27.315  268.463   38.701   16.310   0.8374   16.210   1.1937 0.9949875E-01 1.458140 
1 1 1   15   12   33 o   3.7722   1.1481   0.5190   15.310 -20.7772   29.385   8.4550   17.938   3.6882   1.7031   3.8562   1.5403 -0.1679435 2.296280 
1 1 1   15   12   34 o   5.5279   1.3042   30.675   15.510   29.380   31.122   31.103   17.890   5.6610   2.0861   5.3949   1.5659 0.2661667 2.608403 
1 1 1   15   12   35 o   12.878   0.9382  168.964   24.163   0.0000   0.0000  168.964   24.163  ?   ?    12.878   0.9382      ?      ? 
1 1 1   15   12   36 o   10.927   0.9310  133.532   18.173  101.339   31.608  149.430   22.211   9.7556   1.6200   12.099   0.9179 -2.343333 1.861951 
1 1 1   15   12   37 o   15.494   0.8529  277.871   22.795  184.743   39.992  322.687   27.742   13.174   1.5178   17.813   0.7787 -4.638717 1.705877 
1 1 1   15   12   38 o   5.1978   1.2714   27.147   15.386   23.977   18.833   33.510   26.681   4.8024   1.6366   5.5933   1.9462 -0.7908964 2.542845 
1 1 1   15   12   39 o   8.5831   1.0824   87.884   16.229   99.549   19.745   63.591   28.495   9.7999   1.0074   7.3663   1.9160 2.433548 2.164701 
1 1 1   15   12   40 o   4.4244   1.1674   18.906   13.861   23.683   16.727   8.4343   24.764   4.6733   1.5417   4.1755   1.7533 0.4978099 2.334740 
1 1 1   15   12   41 o   9.1686   0.9092   83.206   15.846   65.494   19.127  121.972   28.296   7.7864   1.2282   10.551   1.3409 -2.764544 1.818414 
1 1 1   15   12   42 o   3.4572   1.0496   2.7899   11.275   0.2462   12.925   10.890   23.064   2.8341   1.2298   4.0803   1.7011 -1.246183 2.099121 
1 1 1   15   12   43 o   6.1861   1.1436   45.868   13.236   44.906   15.459   48.508   25.620   6.2666   1.2768   6.1057   1.8976 0.1609082 2.287160 
1 1 1   15   12   44 o   5.2934   1.0137   18.358   12.205  -1.3178   14.204   73.884   23.861   2.8295   1.2563   7.7573   1.5914 -4.927747 2.027486 
1 1 1   15   13    0 o   31.358   0.6594  986.446   38.886  980.905   67.609  989.185   47.535   31.282   1.0806   31.433   0.7561 -0.1506767 1.318895 
1 1 1   15   13    1 o   65.297   1.1350  4285.85  148.201  4387.77  210.840  4186.33  208.359   66.066   1.5957   64.528   1.6145 1.538338 2.269955 
1 1 1   15   13    2 o   61.491   1.0885  3799.69  133.852  3871.87  190.368  3729.11  188.241   62.070   1.5335   60.912   1.5452 1.157368 2.176971 
1 1 1   15   13    3 o   35.421   0.7950  1257.47   56.297  1307.47   80.498  1209.60   78.762   36.111   1.1146   34.731   1.1339 1.379536 1.589985 
1 1 1   15   13    4 o   48.981   0.9400  2408.98   92.059  2372.92  131.161  2444.00  129.241   48.616   1.3489   49.345   1.3096 -0.7283745 1.880057 
1 1 1   15   13    5 o   12.707   0.7874  161.724   19.809  132.333   27.292  194.447   28.797   11.486   1.1881   13.928   1.0338 -2.442288 1.574879 
1 1 1   15   13    6 o   7.2021   1.5271   54.113   21.314   54.113   21.314   0.0000   0.0000   7.2021   1.5271  ?   ?       ?      ? 
1 1 1   15   13    7 o   45.069   1.3015  2039.55  117.317   0.0000   0.0000  2039.55  117.317  ?   ?    45.069   1.3015      ?      ? 
1 1 1   15   13    8 o   22.486   1.0512  507.031   47.276   0.0000   0.0000  507.031   47.276  ?   ?    22.486   1.0512      ?      ? 
1 1 1   15   13    9 o   34.518   0.8127  1196.75   56.049  1248.75   78.804  1143.52   79.734   35.281   1.1168   33.755   1.1811 1.525539 1.625469 
1 1 1   15   13   10 o   32.490   0.8068  1057.37   52.307  961.659   72.421  1161.75   75.631   30.953   1.1699   34.028   1.1113 -3.074324 1.613560 
1 1 1   15   13   11 o   42.359   0.8928  1803.08   75.560  1694.29  105.910  1915.86  107.831   41.053   1.2899   43.664   1.2348 -2.611492 1.785658 
1 1 1   15   13   12 o   27.117   0.6516  712.242   33.311  665.946   40.233  813.148   59.399   25.777   0.7804   28.458   1.0436 -2.681164 1.303158 
1 1 1   15   13   13 o   45.481   0.7913  2053.41   67.983  2003.29   82.946  2155.99  118.660   44.682   0.9282   46.281   1.2819 -1.599930 1.582684 
1 1 1   15   13   14 f   21.334   0.6736  455.579   26.946  453.110   32.786  460.719   47.304   21.259   0.7711   21.408   1.1048 -0.1491470 1.347284 
1 1 1   15   13   15 o   31.951   0.5659  1024.30   36.148  990.724   51.164  1057.77   51.078   31.426   0.8140   32.476   0.7864 -1.049370 1.131840 
1 1 1   15   13   16 o   19.432   0.5401  378.243   20.962  407.240   30.216  351.338   29.105   20.150   0.7498   18.714   0.7777 1.436148 1.080238 
1 1 1   15   13   17 o   14.240   0.6011  202.018   17.021  235.382   25.242  174.197   23.050   15.311   0.8243   13.169   0.8752 2.142859 1.202251 
1 1 1   15   13   18 o   32.317   0.5736  1048.78   37.069  1050.56   52.763  1047.05   52.091   32.343   0.8157   32.291   0.8066 0.5249023E-01 1.147135 
1 1 1   15   13   19 o   37.393   0.6026  1405.01   45.066  1414.74   63.924  1395.39   63.543   37.522   0.8518   37.264   0.8526 0.2577553 1.205218 
1 1 1   15   13   20 o   46.461   0.8095  2169.66   71.041  2201.75  122.969  2153.58   87.035   46.653   1.3179   46.270   0.9405 0.3827171 1.619087 
1 1 1   15   13   21 o   3.5296   1.0598   0.6192   13.054 -10.5051   21.965   6.6936   16.231   3.4074   1.5339   3.6517   1.4628 -0.2443292 2.119575 
1 1 1   15   13   22 o   28.163   0.6859  805.750   36.264  780.691   62.778  818.299   44.425   27.792   1.1294   28.533   0.7785 -0.7412872 1.371737 
1 1 1   15   13   23 o   24.478   0.6706  604.378   30.790  600.343   53.755  606.349   37.563   24.387   1.1021   24.569   0.7644 -0.1811447 1.341262 
1 1 1   15   13   24 o   13.045   0.7801  181.436   18.483  148.344   32.295  197.554   22.539   12.078   1.3369   14.013   0.8042 -1.934550 1.560176 
1 1 1   15   13   25 o   26.318   0.6750  694.882   33.498  711.554   58.299  686.665   40.929   26.512   1.0995   26.123   0.7834 0.3895283 1.350015 
1 1 1   15   13   26 o   6.9664   0.9958   51.826   13.536   37.852   19.681   64.370   18.646   5.9683   1.6112   7.9645   1.1706 -1.996142 1.991558 
1 1 1   15   13   27 o   17.557   0.5790  311.222   20.272  299.402   29.448  321.868   27.948   17.234   0.8544   17.880   0.7815 -0.6465912 1.157906 
1 1 1   15   13   28 o   8.9027   0.8129   80.372   14.458   85.760   20.798   75.333   20.112   9.1932   1.1312   8.6121   1.1677 0.5810938 1.625721 
1 1 1   15   13   29 o   23.440   0.6655  543.755   29.686  519.233   36.360  592.777   51.410   22.698   0.8009   24.182   1.0630 -1.483166 1.330960 
1 1 1   15   13   30 o   12.932   0.7649  170.512   18.824  172.097   23.355  167.573   31.802   13.049   0.8949   12.815   1.2408 0.2346573 1.529849 
1 1 1   15   13   31 o   7.9240   1.0719   67.869   15.732   72.114   19.544   60.056   26.514   8.4110   1.1618   7.4370   1.8016 0.9740238 2.143730 
1 1 1   15   13   32 o   8.7372   1.2194   82.474   20.768   65.863   29.907   97.945   28.863   7.7447   1.9360   9.7298   1.4832 -1.985120 2.438882 
1 1 1   15   13   33 o   6.5675   1.3462   42.240   16.889   59.194   33.556   36.489   19.545   7.3154   2.1507   5.8197   1.6198 1.495696 2.692386 
1 1 1   15   13   34 o   18.263   0.7495  340.087   24.873  342.595   46.037  339.053   29.558   18.229   1.2627   18.298   0.8077 -0.6873322E-01 1.498962 
1 1 1   15   13   35 o   11.509   0.8360  133.742   18.403  147.301   31.542  126.745   22.659   11.894   1.3260   11.124   1.0185 0.7703400 1.672004 
1 1 1   15   13   36 o   9.7497   0.9169   95.472   17.208  113.154   29.430   86.286   21.212   10.369   1.4191   9.1302   1.1616 1.239096 1.833895 
1 1 1   15   13   37 o   8.4088   1.0995   82.896   16.593   60.855   28.323   94.415   20.475   7.2676   1.9199   9.5500   1.0720 -2.282378 2.198905 
1 1 1   15   13   38 o   4.3099   1.1742   9.0660   14.205  -1.6384   17.328   30.998   24.804   3.2287   1.4122   5.3912   1.8764 -2.162428 2.348444 
1 1 1   15   13   39 o   3.9908   1.0718   10.076   13.851   25.483   16.902 -21.4220   24.167   4.8301   1.5466   3.1514   1.4843 1.678711 2.143626 
1 1 1   15   13   40 o   8.9082   1.0202   87.477   16.144   86.905   19.337   88.791   29.325   9.0885   1.0638   8.7278   1.7410 0.3607082 2.040330 
1 1 1   15   13   41 o   6.7934   1.0913   53.713   13.154   54.322   15.194   51.892   26.283   7.1440   1.0634   6.4428   1.9060 0.7011218 2.182619 
1 1 1   15   13   42 o   10.004   0.7849   96.998   14.049   84.948   16.176  134.008   28.348   8.9907   0.8996   11.017   1.2866 -2.026068 1.569887 
1 1 1   15   13   43 f   9.5855   0.8530   98.733   14.424   95.099   16.770  109.069   28.281   9.4761   0.8848   9.6948   1.4586 -0.2186804 1.705984 
1 1 1   15   13   44 o   5.9891   1.1477   41.445   12.768   35.943   14.807   57.388   25.207   5.4704   1.3594   6.5079   1.8495 -1.037512 2.295344 
1 1 1   15   14    0 o   70.413   1.0319  4933.88  137.600  5127.69  238.363  4837.02  168.514   71.390   1.6694   69.436   1.2134 1.953217 2.063853 
1 1 1   15   14    1 o   33.547   0.7675  1127.77   51.477  1152.08   73.943  1104.90   71.708   33.898   1.0907   33.197   1.0800 0.7004471 1.534942 
1 1 1   15   14    2 o   44.469   0.8805  1983.76   78.294  2023.54  111.901  1945.61  109.583   44.905   1.2460   44.032   1.2443 0.8729668 1.760914 
1 1 1   15   14    3 o   47.088   0.9161  2225.34   86.258  2255.83  123.286  2196.09  120.727   47.403   1.3004   46.773   1.2906 0.6304970 1.832115 
1 1 1   15   14    4 o   34.304   0.7848  1180.07   53.838  1189.54   76.914  1170.97   75.386   34.438   1.1167   34.170   1.1031 0.2685661 1.569667 
1 1 1   15   14    5 o   23.536   0.7162  555.410   33.712  551.543   47.915  559.201   47.439   23.454   1.0215   23.618   1.0043 -0.1632862 1.432484 
1 1 1   15   14    6 o   13.184   1.0853  174.331   28.617  174.331   28.617   0.0000   0.0000   13.184   1.0853  ?   ?       ?      ? 
1 1 1   15   14    7 f   44.774   0.9104  2013.28   81.524  2012.05  114.646  2014.53  115.950   44.761   1.2806   44.787   1.2945 -0.2554321E-01 1.820895 
1 1 1   15   14    8 o   12.156   0.7957  148.773   19.276  159.114   26.858  137.788   27.682   12.595   1.0662   11.716   1.1813 0.8784494 1.591366 
1 1 1   15   14    9 o   17.477   0.7409  308.125   25.751  339.258   35.964  275.371   36.888   18.392   0.9777   16.563   1.1136 1.829161 1.481877 
1 1 1   15   14   10 o   60.453   1.1043  3688.02  133.337  3452.83  187.659  3927.81  189.487   58.491   1.6042   62.414   1.5180 -3.923424 2.208528 
1 1 1   15   14   11 o   26.058   0.6495  658.004   31.663  619.057   37.999  746.464   57.267   24.853   0.7645   27.263   1.0503 -2.410421 1.299040 
1 1 1   15   14   12 o   18.247   0.6682  329.239   22.650  321.169   27.207  347.464   40.885   17.900   0.7600   18.594   1.0994 -0.6943913 1.336495 
1 1 1   15   14   13 o   35.073   0.7067  1210.16   46.972  1159.47   57.289  1314.14   82.049   33.997   0.8425   36.148   1.1349 -2.150360 1.413472 
1 1 1   15   14   14 o   37.401   0.7385  1406.13   52.083  1405.73   63.809  1406.93   90.153   37.426   0.8525   37.375   1.2061 0.5084229E-01 1.476913 
1 1 1   15   14   15 o   15.288   0.5901  234.122   18.018  243.729   26.354  225.690   24.690   15.581   0.8457   14.995   0.8233 0.5861311 1.180256 
1 1 1   15   14   16 o   7.4408   1.0479   55.131   13.980   62.354   26.375   52.308   16.487   7.6774   1.7558   7.2043   1.1442 0.4731107 2.095752 
1 1 1   15   14   17 o   34.532   0.7092  1200.40   46.151  1199.96   79.968  1200.61   56.511   34.490   1.1593   34.575   0.8172 -0.8481598E-01 1.418392 
1 1 1   15   14   18 f   34.119   0.7110  1173.37   45.758  1167.82   79.045  1176.18   56.117   34.020   1.1617   34.218   0.8200 -0.1986198 1.421986 
1 1 1   15   14   19 o   38.940   0.8658  1532.26   67.387  1586.90   95.065  1477.08   95.536   39.646   1.1989   38.234   1.2494 1.412086 1.731568 
1 1 1   15   14   20 o   22.111   0.7698  494.292   33.975  522.562   47.601  464.933   48.508   22.765   1.0455   21.458   1.1303 1.306902 1.539678 
1 1 1   15   14   21 o   25.455   0.6813  667.483   32.407  610.991   55.724  696.355   39.837   24.585   1.1333   26.325   0.7566 -1.739595 1.362633 
1 1 1   15   14   22 o   14.858   0.7279  218.073   20.880  206.272   26.000  239.513   35.044   14.317   0.9080   15.399   1.1378 -1.082685 1.455744 
1 1 1   15   14   23 o   24.802   0.5517  618.981   27.343  600.437   39.019  636.875   38.328   24.433   0.7985   25.170   0.7614 -0.7370415 1.103303 
1 1 1   15   14   24 o   8.5880   0.8628   75.769   14.066  100.060   20.696   54.917   19.175   9.9486   1.0401   7.2273   1.3769 2.721334 1.725579 
1 1 1   15   14   25 o   12.140   0.6680  149.667   16.117  137.549   23.489  160.449   22.156   11.665   1.0068   12.615   0.8781 -0.9498081 1.335938 
1 1 1   15   14   26 o   31.944   0.5767  1028.39   36.826  1003.96   52.447  1052.15   51.719   31.565   0.8308   32.323   0.8000 -0.7575264 1.153358 
1 1 1   15   14   27 o   18.913   0.5773  360.855   21.796  352.990   31.637  367.961   30.070   18.712   0.8454   19.115   0.7865 -0.4030571 1.154689 
1 1 1   15   14   28 o   13.327   0.6447  179.727   17.147  170.593   24.621  188.331   23.895   12.992   0.9475   13.662   0.8745 -0.6694193 1.289437 
1 1 1   15   14   29 o   5.7607   1.1972   30.487   14.798   17.957   18.399   53.438   24.902   4.4877   1.6112   7.0336   1.7712 -2.545866 2.394398 
1 1 1   15   14   30 o   13.790   0.7437  186.440   19.666  171.346   24.160  216.080   33.857   13.013   0.9283   14.566   1.1622 -1.552260 1.487428 
1 1 1   15   14   31 o   17.845   0.6790  306.784   23.210  270.870   28.346  379.842   40.429   16.363   0.8661   19.326   1.0460 -2.963158 1.358024 
1 1 1   15   14   32 o   7.4814   1.1213   63.134   15.792   47.204   26.712   71.694   19.581   6.5899   1.9136   8.3729   1.1693 -1.782949 2.242563 
1 1 1   15   14   33 o   11.434   0.9312  130.395   19.218  145.592   36.814  124.702   22.532   11.805   1.5592   11.062   1.0184 0.7431583 1.862355 
1 1 1   15   14   34 o   5.4197   1.3343   24.755   15.686   43.196   32.205   19.020   17.961   6.3516   2.1403   4.4879   1.5939 1.863742 2.668551 
1 1 1   15   14   35 o   11.191   0.8265  117.467   17.614  178.343   31.021   88.502   21.398   13.128   1.1815   9.2544   1.1561 3.873297 1.653029 
1 1 1   15   14   36 o   8.2974   1.0438   71.359   16.262   84.338   27.818   64.621   20.044   8.7354   1.6528   7.8593   1.2752 0.8761091 2.087535 
1 1 1   15   14   37 o   11.291   0.8534  136.158   17.804  125.759   31.153  141.202   21.697   10.860   1.4342   11.722   0.9254 -0.8618755 1.706883 
1 1 1   15   14   38 o   3.8538   1.1526  -1.0458   16.577   17.806   23.053 -21.2316   23.855   4.5680   1.7694   3.1397   1.4775 1.428347 2.305185 
1 1 1   15   14   39 o   4.3453   1.1680   11.077   13.966   0.2559   17.068   33.006   24.296   3.2635   1.4147   5.4271   1.8588 -2.163588 2.335960 
1 1 1   15   14   40 o   4.2649   1.4136   19.821   14.057   19.821   14.057   0.0000   0.0000   4.2649   1.4136  ?   ?       ?      ? 
1 1 1   15   14   41 o   5.1226   1.0816   33.245   12.584   40.635   14.703   13.004   24.333   6.0062   1.2640   4.2390   1.7556 1.767202 2.163275 
1 1 1   15   14   42 o   6.7927   1.0895   49.941   14.801   49.941   14.801   0.0000   0.0000   6.7927   1.0895  ?   ?       ?      ? 
1 1 1   15   14   43 o   3.2798   1.3328   7.7877   13.685   7.7877   13.685   0.0000   0.0000   3.2798   1.3328  ?   ?       ?      ? 
1 1 1   15   14   44 o   2.8995   1.2545   2.1386   13.368   2.1386   13.368   0.0000   0.0000   2.8995   1.2545  ?   ?       ?      ? 
1 1 1   15   15    0 o   42.422   0.8604  1802.96   73.000   0.0000   0.0000  1802.96   73.000  ?   ?    42.422   0.8604      ?      ? 
1 1 1   15   15    1 o   8.7990   1.2390   77.721   21.804   0.0000   0.0000   77.721   21.804  ?   ?    8.7990   1.2390      ?      ? 
1 1 1   15   15    2 o   33.076   0.7645  1095.90   50.488  1187.22   72.705  1010.84   70.165   34.407   1.0565   31.744   1.1052 2.662876 1.528944 
1 1 1   15   15    3 o   43.010   0.8676  1855.60   74.595  1940.67  106.991  1775.13  104.057   43.970   1.2167   42.050   1.2373 1.919846 1.735273 
1 1 1   15   15    4 o   19.818   1.0557  393.868   41.842  393.868   41.842   0.0000   0.0000   19.818   1.0557  ?   ?       ?      ? 
1 1 1   15   15    5 o   41.008   1.2263  1688.36  100.574  1688.36  100.574   0.0000   0.0000   41.008   1.2263  ?   ?       ?      ? 
1 1 1   15   15    6 o   17.754   0.7154  315.651   25.401  315.651   25.401   0.0000   0.0000   17.754   0.7154  ?   ?       ?      ? 
1 1 1   15   15    7 o   39.922   0.8594  1600.88   68.587  1531.74   96.223  1672.30   97.789   39.043   1.2323   40.801   1.1984 -1.757347 1.718890 
1 1 1   15   15    8 o   7.4076   1.0992   53.829   17.020  100.691   25.950   18.450   22.547   10.004   1.2970   4.8112   1.7752 5.192949 2.198499 
1 1 1   15   15    9 o   31.493   0.7945  996.787   50.039  985.193   70.989  1008.24   70.546   31.310   1.1336   31.677   1.1135 -0.3668194 1.589064 
1 1 1   15   15   10 o   5.5551   1.2724   30.012   16.549   38.846   22.652   19.900   24.236   6.1238   1.7576   4.9864   1.8403 1.137433 2.544766 
1 1 1   15   15   11 o   32.797   0.6921  1069.94   42.713  1050.73   51.994  1109.81   74.905   32.370   0.8031   33.223   1.1273 -0.8530693 1.384124 
1 1 1   15   15   12 o   21.692   0.7496  471.692   32.474  446.448   44.539  500.343   47.450   21.074   1.0567   22.309   1.0635 -1.235043 1.499199 
1 1 1   15   15   13 o   30.304   0.7976  924.756   48.319  940.428   67.727  908.510   68.956   30.569   1.1078   30.039   1.1478 0.5302505 1.595180 
1 1 1   15   15   14 o   13.917   0.8494  195.122   23.610  181.196   32.909  209.893   33.892   13.403   1.2277   14.431   1.1743 -1.027610 1.698855 
1 1 1   15   15   15 o   18.555   0.6927  359.026   23.618  312.684   41.287  381.566   28.794   17.609   1.1723   19.501   0.7383 -1.892309 1.385418 
1 1 1   15   15   16 o   6.7991   1.1129   46.580   14.095   55.868   24.969   42.236   17.075   7.2598   1.7419   6.3384   1.3856 0.9214387 2.225812 
1 1 1   15   15   17 f   42.015   0.7613  1761.62   60.511  1832.05  105.030  1726.63   74.033   42.588   1.2331   41.443   0.8932 1.144802 1.522603 
1 1 1   15   15   18 o   25.241   0.6771  642.911   32.325  646.879   39.786  635.204   55.444   25.381   0.7838   25.100   1.1045 0.2811337 1.354294 
1 1 1   15   15   19 o   6.0008   1.0482   38.543   12.706   28.375   18.507   47.607   17.474   5.2636   1.6090   6.7379   1.3438 -1.474299 2.096400 
1 1 1   15   15   20 o   10.995   0.7099  126.025   15.042   91.741   21.973  156.263   20.636   9.5249   1.1534   12.465   0.8278 -2.939688 1.419719 
1 1 1   15   15   21 f   7.4206   1.1254   64.200   15.940   79.804   19.761   35.142   26.967   8.8909   1.1113   5.9503   1.9573 2.940557 2.250793 
1 1 1   15   15   22 o   32.688   0.5764  1074.88   37.676  1073.97   53.723  1075.76   52.852   32.672   0.8221   32.703   0.8081 -0.3058243E-01 1.152771 
1 1 1   15   15   23 o   14.176   0.6172  202.841   17.458  197.121   25.368  207.987   24.061   13.982   0.9072   14.371   0.8372 -0.3890038 1.234426 
1 1 1   15   15   24 o   13.807   0.6178  192.192   17.039  191.931   24.718  192.428   23.520   13.796   0.8959   13.819   0.8510 -0.2355480E-01 1.235618 
1 1 1   15   15   25 o   17.054   0.5782  293.090   19.699  290.679   28.468  295.305   27.286   16.984   0.8381   17.125   0.7967 -0.1409302 1.156331 
1 1 1   15   15   26 o   10.114   0.7472  103.886   15.052   99.592   22.020  107.652   20.623   9.9106   1.1110   10.317   0.9994 -0.4067869 1.494347 
1 1 1   15   15   27 o   18.497   0.5749  345.367   21.230  324.427   30.229  365.748   29.822   17.937   0.8426   19.056   0.7825 -1.118893 1.149893 
1 1 1   15   15   28 f   25.979   0.5609  679.969   29.130  694.413   41.931  666.495   40.498   26.244   0.7989   25.714   0.7875 0.5300064 1.121727 
1 1 1   15   15   29 o   12.564   0.7826  156.652   18.914  147.321   23.414  174.177   32.088   12.062   0.9706   13.066   1.2279 -1.004644 1.565160 
1 1 1   15   15   30 o   13.736   0.7705  189.274   19.954  183.853   24.291  200.523   34.993   13.477   0.9012   13.996   1.2501 -0.5194626 1.541083 
1 1 1   15   15   31 o   6.4571   1.2050   42.139   15.285   33.962   18.849   57.843   26.123   5.6346   1.5986   7.2795   1.8035 -1.644976 2.410049 
1 1 1   15   15   32 o   3.7395   1.1022  -3.1963   13.885   17.827   23.246 -14.8568   17.313   4.7111   1.7889   2.7679   1.2881 1.943222 2.204387 
1 1 1   15   15   33 o   19.161   0.7590  387.697   26.192  347.093   47.624  405.304   31.360   18.316   1.3000   20.007   0.7837 -1.690561 1.518018 
1 1 1   15   15   34 o   4.3171   1.2239   12.572   15.334  -2.7594   30.643   17.693   17.711   4.2591   1.8700   4.3751   1.5795 -0.1159787 2.447796 
1 1 1   15   15   35 o   7.7022   0.9629   62.781   14.421   74.480   21.200   52.705   19.674   8.4550   1.2537   6.9494   1.4618 1.505579 1.925791 
1 1 1   15   15   36 o   3.8016   1.1064   5.6414   14.263 -17.3086   25.653   15.911   17.160   3.4113   1.5808   4.1920   1.5483 -0.7807045 2.212743 
1 1 1   15   15   37 o   7.2144   1.1311   58.446   15.457   54.499   26.612   60.456   18.988   6.8547   1.8832   7.5742   1.2534 -0.7195482 2.262225 
1 1 1   15   15   38 o   5.6542   1.3352   34.721   18.283   49.293   26.674   21.809   25.110   6.4665   1.9218   4.8418   1.8542 1.624771 2.670456 
1 1 1   15   15   39 f   6.7982   1.1008   48.843   14.967   48.843   14.967   0.0000   0.0000   6.7982   1.1008  ?   ?       ?      ? 
1 1 1   15   15   40 o   9.1304   0.8649   86.926   15.794   86.926   15.794   0.0000   0.0000   9.1304   0.8649  ?   ?       ?      ? 
1 1 1   15   15   41 o   2.7600   1.2019  -0.0569   12.430  -0.0569   12.430   0.0000   0.0000   2.7600   1.2019  ?   ?       ?      ? 
1 1 1   15   15   42 o   8.5800   0.9427   78.555   16.176   78.555   16.176   0.0000   0.0000   8.5800   0.9427  ?   ?       ?      ? 
1 1 1   15   15   43 o   4.3770   1.0694   23.898   12.493   31.696   14.480   1.1805   24.715   5.1197   1.3820   3.6342   1.6323 1.485418 2.138744 
1 1 1   15   16    0 o   22.000   0.7241  487.053   31.744  521.705   44.238  450.267   45.579   22.812   0.9696   21.187   1.0756 1.625425 1.448129 
1 1 1   15   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   16    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   16    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   16    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   16    5 o   10.100   1.2755  102.607   25.767  102.607   25.767   0.0000   0.0000   10.100   1.2755  ?   ?       ?      ? 
1 1 1   15   16    6 o   15.613   1.0849  244.842   33.877  244.842   33.877   0.0000   0.0000   15.613   1.0849  ?   ?       ?      ? 
1 1 1   15   16    7 o   3.4107   1.4547  -0.2920   17.495   0.0000   0.0000  -0.2920   17.495  ?   ?    3.4107   1.4547      ?      ? 
1 1 1   15   16    8 o   52.322   1.4188  2760.07  148.470   0.0000   0.0000  2760.07  148.470  ?   ?    52.322   1.4188      ?      ? 
1 1 1   15   16    9 o   7.5717   1.7790   60.407   26.484   0.0000   0.0000   60.407   26.484  ?   ?    7.5717   1.7790      ?      ? 
1 1 1   15   16   10 o   20.578   1.1037  425.848   45.425   0.0000   0.0000  425.848   45.425  ?   ?    20.578   1.1037      ?      ? 
1 1 1   15   16   11 o   26.534   0.7749  708.246   41.022  643.908   57.318  775.805   58.735   25.293   1.1331   27.775   1.0574 -2.481518 1.549804 
1 1 1   15   16   12 o   6.4816   1.1644   46.421   15.513   58.336   19.972   28.302   24.629   7.4821   1.3857   5.4810   1.8716 2.001095 2.328712 
1 1 1   15   16   13 o   38.056   0.8555  1460.68   65.090  1406.52   91.474  1516.22   92.639   37.338   1.2250   38.775   1.1946 -1.437111 1.710998 
1 1 1   15   16   14 o   29.069   0.6897  854.944   37.762  864.724   46.350  835.638   65.121   29.348   0.7897   28.791   1.1309 0.5574703 1.379344 
1 1 1   15   16   15 o   8.4635   0.7970   72.284   13.440   71.757   19.842   72.730   18.270   8.4317   1.1767   8.4952   1.0753 -0.6343079E-01 1.593983 
1 1 1   15   16   16 o   31.412   0.5664  991.695   35.555  953.091   50.573  1029.43   49.997   30.804   0.8209   32.021   0.7807 -1.216564 1.132843 
1 1 1   15   16   17 o   15.365   0.5803  237.002   17.807  240.217   25.978  234.153   24.457   15.461   0.8401   15.268   0.8009 0.1930180 1.160689 
1 1 1   15   16   18 o   9.4580   0.7877   94.609   14.141   64.057   20.775  120.984   19.303   7.9501   1.3066   10.966   0.8801 -3.015617 1.575371 
1 1 1   15   16   19 o   10.873   0.6749  118.805   14.651  124.461   21.493  113.895   20.026   11.113   0.9670   10.633   0.9417 0.4800253 1.349809 
1 1 1   15   16   20 o   20.476   0.5478  421.751   22.403  407.067   32.158  435.599   31.228   20.126   0.7989   20.826   0.7497 -0.6994934 1.095600 
1 1 1   15   16   21 o   41.087   0.6265  1700.21   51.481  1694.01   73.003  1706.34   72.609   41.011   0.8900   41.163   0.8820 -0.1516190 1.253015 
1 1 1   15   16   22 o   4.2621   1.0959   14.462   12.159   21.374   18.416   9.1202   16.190   4.7384   1.6183   3.7859   1.4783 0.9525456 2.191884 
1 1 1   15   16   23 o   5.4800   1.0948   31.614   12.488   31.431   18.677   31.762   16.793   5.4783   1.6028   5.4818   1.4919 -0.3531456E-02 2.189664 
1 1 1   15   16   24 o   13.570   0.6304  185.341   17.087  193.888   24.947  177.788   23.452   13.863   0.8998   13.277   0.8832 0.5859118 1.260781 
1 1 1   15   16   25 o   15.811   0.6008  252.298   18.963  247.199   27.510  256.914   26.175   15.655   0.8787   15.968   0.8196 -0.3135891 1.201577 
1 1 1   15   16   26 o   13.114   0.6493  173.459   17.017  179.248   24.657  168.193   23.516   13.322   0.9254   12.907   0.9110 0.4153976 1.298576 
1 1 1   15   16   27 o   7.1658   1.0025   54.072   13.819   58.345   20.547   50.544   18.672   7.4246   1.4356   6.9070   1.3996 0.5175929 2.005004 
1 1 1   15   16   28 o   9.5568   0.7851   93.452   14.894   85.852   21.838  100.063   20.367   9.1797   1.1895   9.9340   1.0251 -0.7543154 1.570249 
1 1 1   15   16   29 o   3.1150   1.0023 -10.9137   13.657  -4.5279   17.285 -21.5250   22.282   3.1606   1.3954   3.0694   1.4391 0.9118438E-01 2.004566 
1 1 1   15   16   30 o   14.024   0.7412  195.570   19.919  185.068   24.562  215.743   34.041   13.516   0.9086   14.531   1.1713 -1.015354 1.482429 
1 1 1   15   16   31 o   24.715   0.7957  623.981   39.271  578.325   54.885  671.877   56.215   23.775   1.1542   25.655   1.0956 -1.879658 1.591432 
1 1 1   15   16   32 o   9.2131   1.1081  103.058   17.354   61.124   30.254  123.621   21.185   7.4060   1.9969   11.020   0.9612 -3.614153 2.216213 
1 1 1   15   16   33 o   16.149   0.7613  262.465   22.337  280.865   41.943  255.180   26.390   16.451   1.2748   15.847   0.8326 0.6038132 1.522631 
1 1 1   15   16   34 o   7.1630   1.0071   55.835   13.894   51.903   20.144   59.404   19.190   6.8873   1.5045   7.4387   1.3391 -0.5514660 2.014120 
1 1 1   15   16   35 o   5.3320   1.2436   29.863   15.100   26.817   19.300   34.669   24.245   5.0258   1.6560   5.6382   1.8559 -0.6123447 2.487298 
1 1 1   15   16   36 o   4.3532   1.2507   11.757   17.104   15.257   23.984   8.1345   24.400   4.5071   1.7871   4.1993   1.7501 0.3078179 2.501322 
1 1 1   15   16   37 o   4.8579   1.2493   19.492   17.297   39.923   24.435  -1.0284   24.488   5.9043   1.8562   3.8115   1.6726 2.092811 2.498591 
1 1 1   15   16   38 o   4.7878   1.5523   25.242   16.987   25.242   16.987   0.0000   0.0000   4.7878   1.5523  ?   ?       ?      ? 
1 1 1   15   16   39 o   9.0070   0.8917   84.656   16.064   84.656   16.064   0.0000   0.0000   9.0070   0.8917  ?   ?       ?      ? 
1 1 1   15   16   40 o   4.8471   1.3652   26.959   13.798   26.959   13.798   0.0000   0.0000   4.8471   1.3652  ?   ?       ?      ? 
1 1 1   15   16   41 o   3.1596   1.2867   6.5160   12.789   6.5160   12.789   0.0000   0.0000   3.1596   1.2867  ?   ?       ?      ? 
1 1 1   15   16   42 o   4.3609   1.0638   23.091   12.048   29.884   14.094   4.6530   23.221   5.0084   1.3682   3.7134   1.6292 1.294990 2.127510 
1 1 1   15   17    0 o   16.935   0.6610  302.527   20.395  328.270   24.878  249.764   35.616   18.103   0.6871   15.767   1.1294 2.335366 1.322033 
1 1 1   15   17    1 o   46.007   0.9042  2123.15   83.202  2123.15   83.202   0.0000   0.0000   46.007   0.9042  ?   ?       ?      ? 
1 1 1   15   17    2 o   27.859   1.0562  779.416   58.849  779.416   58.849   0.0000   0.0000   27.859   1.0562  ?   ?       ?      ? 
1 1 1   15   17    3 o   31.978   1.1002  1027.38   70.365  1027.38   70.365   0.0000   0.0000   31.978   1.1002  ?   ?       ?      ? 
1 1 1   15   17    4 o   44.086   1.2739  1956.07  112.318  1956.07  112.318   0.0000   0.0000   44.086   1.2739  ?   ?       ?      ? 
1 1 1   15   17    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   17    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   17    7 o   14.903   1.0629  223.211   31.680   0.0000   0.0000  223.211   31.680  ?   ?    14.903   1.0629      ?      ? 
1 1 1   15   17    8 o   24.134   1.0487  585.472   50.618   0.0000   0.0000  585.472   50.618  ?   ?    24.134   1.0487      ?      ? 
1 1 1   15   17    9 o   4.5428   1.2211   14.726   15.362   17.593   21.885   11.941   21.568   4.7119   1.7468   4.3737   1.7066 0.3382120 2.442148 
1 1 1   15   17   10 o   17.143   0.7773  295.775   26.617  294.444   36.684  297.255   38.680   17.105   1.0723   17.181   1.1257 -0.7589722E-01 1.554687 
1 1 1   15   17   11 o   15.059   0.8037  227.605   24.146  206.829   33.097  251.248   35.306   14.325   1.1552   15.793   1.1178 -1.467435 1.607436 
1 1 1   15   17   12 o   7.3357   1.3238   56.823   19.436   60.402   28.783   53.822   26.350   7.5428   1.9069   7.1286   1.8368 0.4142804 2.647665 
1 1 1   15   17   13 o   19.142   0.6646  363.811   24.253  353.282   29.859  384.224   41.577   18.756   0.7960   19.528   1.0645 -0.7718201 1.329215 
1 1 1   15   17   14 o   47.545   0.8245  2277.75   73.880  2271.15   90.423  2291.01  128.138   47.513   0.9516   47.577   1.3466 -0.6415558E-01 1.648903 
1 1 1   15   17   15 o   27.169   0.5462  740.800   29.674  755.416   42.506  726.905   41.445   27.430   0.7748   26.908   0.7701 0.5219803 1.092431 
1 1 1   15   17   16 o   28.035   0.5504  789.490   30.853  786.805   44.154  792.051   43.128   27.986   0.7889   28.083   0.7679 -0.9647560E-01 1.100870 
1 1 1   15   17   17 o   42.994   0.6358  1860.64   54.669  1876.64   77.715  1844.97   76.917   43.177   0.9000   42.812   0.8983 0.3653946 1.271579 
1 1 1   15   17   18 o   5.5483   1.0779   32.095   12.307   35.893   18.279   28.947   16.644   5.8304   1.5434   5.2663   1.5050 0.5640616 2.155705 
1 1 1   15   17   19 o   12.243   0.6392  150.527   15.627  156.411   22.877  145.381   21.396   12.466   0.9176   12.020   0.8900 0.4452333 1.278317 
1 1 1   15   17   20 o   30.349   0.5631  926.230   34.171  950.396   48.792  902.967   47.872   30.737   0.7937   29.960   0.7989 0.7779427 1.126162 
1 1 1   15   17   21 o   10.295   0.7174  106.541   14.692  123.234   21.567   92.086   20.069   11.048   0.9761   9.5429   1.0515 1.505032 1.434708 
1 1 1   15   17   22 o   20.445   0.5563  420.440   22.739  434.688   32.642  407.006   31.695   20.781   0.7854   20.108   0.7881 0.6730556 1.112601 
1 1 1   15   17   23 o   21.957   0.5526  485.298   24.266  489.578   34.579  481.146   34.060   22.052   0.7840   21.862   0.7790 0.1897964 1.105216 
1 1 1   15   17   24 o   3.6183   1.0337   2.1842   12.050   15.577   18.439  -7.7983   15.919   4.3450   1.6049   2.8917   1.3034 1.453314 2.067489 
1 1 1   15   17   25 o   26.197   0.5550  691.668   29.055  672.237   41.481  710.383   40.710   25.831   0.8029   26.562   0.7663 -0.7315903 1.109923 
1 1 1   15   17   26 o   6.5234   1.0411   45.864   13.357   35.332   19.185   55.772   18.607   5.7648   1.6049   7.2820   1.3265 -1.517134 2.082120 
1 1 1   15   17   27 o   19.391   0.5668  379.676   21.954  361.423   31.261  397.436   30.837   18.926   0.8259   19.857   0.7765 -0.9308586 1.133605 
1 1 1   15   17   28 o   25.098   0.6876  643.075   32.673  653.169   40.382  623.941   55.598   25.442   0.7936   24.754   1.1230 0.6873474 1.375116 
1 1 1   15   17   29 o   11.540   0.9793  119.201   19.325  104.774   21.706  174.365   42.442   10.145   1.0698   12.934   1.6407 -2.789133 1.958631 
1 1 1   15   17   30 f   21.310   0.7298  447.112   28.245  427.127   33.225  499.190   53.635   20.553   0.8083   22.067   1.2153 -1.513601 1.459542 
1 1 1   15   17   31 o   8.1976   1.1544   76.146   17.994   53.278   28.189   91.869   23.375   6.9454   1.9496   9.4498   1.2368 -2.504433 2.308797 
1 1 1   15   17   32 f   12.850   0.9244  171.492   23.752  175.993   33.627  167.010   33.554   13.025   1.2909   12.676   1.3235 0.3484468 1.848820 
1 1 1   15   17   33 f   12.596   1.0237  172.583   24.802  131.533   37.036  205.959   33.396   11.086   1.6704   14.105   1.1839 -3.018458 2.047346 
1 1 1   15   17   34 o   4.5712   1.2422   17.337   15.724   18.223   20.050   15.921   25.344   4.4984   1.6712   4.6440   1.8384 -0.1455779 2.484477 
1 1 1   15   17   35 o   6.5622   1.2154   50.260   15.991   55.493   19.924   40.787   26.808   7.1030   1.4515   6.0214   1.9499 1.081608 2.430849 
1 1 1   15   17   36 o   7.2610   1.1276   60.127   19.425   4.9425   27.958  111.629   27.009   4.2699   1.8305   10.252   1.3172 -5.982180 2.255148 
1 1 1   15   17   37 o   6.9835   1.1096   60.391   15.333   75.009   19.143   34.229   25.610   8.4405   1.1340   5.5265   1.9076 2.914033 2.219217 
1 1 1   15   17   38 o   6.6662   1.1785   51.638   15.277   49.441   19.219   55.408   25.178   6.5610   1.4977   6.7714   1.8200 -0.2104402 2.357006 
1 1 1   15   17   39 o   6.9424   1.0585   51.327   14.697   51.327   14.697   0.0000   0.0000   6.9424   1.0585  ?   ?       ?      ? 
1 1 1   15   17   40 o   4.1519   1.3694   19.240   13.198   19.240   13.198   0.0000   0.0000   4.1519   1.3694  ?   ?       ?      ? 
1 1 1   15   17   41 o   2.0679   0.9930 -14.9475   11.922 -14.9475   11.922   0.0000   0.0000   2.0679   0.9930  ?   ?       ?      ? 
1 1 1   15   17   42 f   3.9662   1.0981   15.170   11.593   12.957   13.608   21.026   22.135   3.5877   1.3671   4.3446   1.7187 -0.7569580 2.196112 
1 1 1   15   18    0 o   71.059   1.2517  5132.19  177.149  5620.16  249.124  4633.07  251.953   74.537   1.6711   67.581   1.8641 6.955925 2.503500 
1 1 1   15   18    1 o   36.205   1.1348  1317.92   82.174  1317.92   82.174   0.0000   0.0000   36.205   1.1348  ?   ?       ?      ? 
1 1 1   15   18    2 o   32.150   1.0910  1038.92   70.148  1038.92   70.148   0.0000   0.0000   32.150   1.0910  ?   ?       ?      ? 
1 1 1   15   18    3 o   21.640   1.0335  470.513   44.731  470.513   44.731   0.0000   0.0000   21.640   1.0335  ?   ?       ?      ? 
1 1 1   15   18    4 o   35.080   1.1512  1238.15   80.770  1238.15   80.770   0.0000   0.0000   35.080   1.1512  ?   ?       ?      ? 
1 1 1   15   18    5 o   26.446   0.7429  701.274   39.294  701.274   39.294   0.0000   0.0000   26.446   0.7429  ?   ?       ?      ? 
1 1 1   15   18    6 o   32.087   0.7872  1036.07   50.516  1035.91   71.000  1036.25   71.889   32.085   1.1064   32.088   1.1202 -0.2742767E-02 1.574468 
1 1 1   15   18    7 o   15.467   0.7608  240.040   23.463  268.040   34.105  214.878   32.330   16.324   1.0446   14.610   1.1064 1.713406 1.521651 
1 1 1   15   18    8 o   33.952   0.8094  1162.26   54.878  1240.72   77.800  1084.56   77.420   35.101   1.1082   32.803   1.1801 2.298553 1.618890 
1 1 1   15   18    9 o   23.391   0.7565  550.730   35.387  542.314   49.554  559.486   50.550   23.209   1.0676   23.573   1.0722 -0.3638916 1.513051 
1 1 1   15   18   10 f   6.9337   1.1560   48.968   16.949   25.017   23.337   75.707   24.657   5.2214   1.8199   8.6459   1.4260 -3.424506 2.312037 
1 1 1   15   18   11 o   14.910   0.8072  224.327   24.049  226.151   33.363  222.355   34.696   14.977   1.1138   14.844   1.1687 0.1323290 1.614443 
1 1 1   15   18   12 o   6.9131   1.3181   49.780   18.718   60.678   27.818   40.765   25.302   7.5561   1.8546   6.2701   1.8736 1.285967 2.636237 
1 1 1   15   18   13 o   18.633   0.8175  354.329   30.094  302.225   43.600  401.740   41.590   17.295   1.2605   19.972   1.0412 -2.677872 1.634927 
1 1 1   15   18   14 o   13.495   0.8744  183.056   23.534  201.155   34.762  167.741   31.976   14.108   1.2320   12.882   1.2411 1.225923 1.748725 
1 1 1   15   18   15 o   9.7588   1.0012  104.824   16.263   84.624   30.821  112.618   19.145   8.9392   1.7864   10.578   0.9049 -1.639132 2.002492 
1 1 1   15   18   16 f   16.153   0.6968  255.998   20.640  280.753   38.437  245.968   24.467   16.663   1.1534   15.643   0.7820 1.019437 1.393534 
1 1 1   15   18   17 o   11.106   0.8452  122.877   16.852  128.962   32.190  120.580   19.779   11.266   1.4286   10.946   0.9035 0.3202438 1.690340 
1 1 1   15   18   18 o   38.889   0.7567  1533.86   54.932  1505.72   96.468  1547.36   66.825   38.558   1.2509   39.221   0.8519 -0.6624641 1.513478 
1 1 1   15   18   19 o   7.2266   0.9195   55.166   12.750   45.632   18.957   63.042   17.229   6.5594   1.4802   7.8938   1.0913 -1.334365 1.838973 
1 1 1   15   18   20 o   7.0537   0.9369   52.234   12.781   46.261   19.098   57.081   17.201   6.6023   1.4826   7.5051   1.1460 -0.9027557 1.873829 
1 1 1   15   18   21 o   8.5204   0.8096   73.286   13.742   83.071   20.118   64.725   18.817   9.0548   1.1109   7.9861   1.1781 1.068617 1.619259 
1 1 1   15   18   22 o   18.955   0.5608  362.176   21.230  352.415   30.580  371.258   29.497   18.704   0.8175   19.206   0.7679 -0.5017662 1.121586 
1 1 1   15   18   23 o   17.994   0.5740  326.994   20.606  306.573   29.521  346.398   28.777   17.439   0.8464   18.549   0.7757 -1.110025 1.148097 
1 1 1   15   18   24 o   35.354   0.5927  1260.68   41.889  1227.47   59.545  1293.21   58.940   34.888   0.8534   35.820   0.8227 -0.9326477 1.185374 
1 1 1   15   18   25 o   13.324   0.7088  184.196   18.396  219.372   25.185  143.964   26.934   14.744   0.8541   11.904   1.1314 2.840504 1.417546 
1 1 1   15   18   26 o   10.367   0.8135  108.503   16.798   99.598   22.550  119.605   25.180   9.8950   1.1395   10.840   1.1615 -0.9447870 1.627066 
1 1 1   15   18   27 o   4.0852   1.1240   8.2011   14.286   21.673   19.293  -8.1551   21.258   4.7720   1.6552   3.3985   1.5210 1.373523 2.247934 
1 1 1   15   18   28 o   12.430   0.9518  156.685   23.660  156.685   23.660   0.0000   0.0000   12.430   0.9518  ?   ?       ?      ? 
1 1 1   15   18   29 o   7.5856   1.2560   59.070   19.055   59.070   19.055   0.0000   0.0000   7.5856   1.2560  ?   ?       ?      ? 
1 1 1   15   18   30 o   12.138   0.9318  149.686   22.619  149.686   22.619   0.0000   0.0000   12.138   0.9318  ?   ?       ?      ? 
1 1 1   15   18   31 o   19.580   0.7975  394.037   31.218  379.167   43.935  409.200   44.366   19.199   1.1442   19.960   1.1113 -0.7616215 1.595091 
1 1 1   15   18   32 o   26.156   0.7982  706.922   41.657  656.586   59.168  756.393   58.659   25.199   1.1740   27.114   1.0817 -1.915009 1.596404 
1 1 1   15   18   33 o   6.6891   1.3302   50.746   17.987   48.145   31.161   52.046   22.028   6.5355   2.1008   6.8427   1.6324 -0.3071833 2.660459 
1 1 1   15   18   34 o   5.9078   1.1286   38.921   13.821   31.102   19.432   46.924   19.661   5.3223   1.6524   6.4932   1.5377 -1.170850 2.257180 
1 1 1   15   18   35 o   18.698   0.5699  357.632   21.299  351.940   30.519  363.036   29.739   18.544   0.8229   18.851   0.7888 -0.3076286 1.139866 
1 1 1   15   18   36 o   4.3836   1.1670   17.822   14.024   22.964   17.232   7.7361   24.134   4.6442   1.5656   4.1231   1.7311 0.5210943 2.334000 
1 1 1   15   18   37 o   4.5497   1.1295   15.168   13.531   0.6481   17.024   40.074   22.296   3.2619   1.4135   5.8375   1.7621 -2.575564 2.258961 
1 1 1   15   18   38 o   5.1224   1.1613   31.488   14.304   40.562   18.050   16.170   23.452   5.8843   1.5222   4.3605   1.7543 1.523801 2.322611 
1 1 1   15   18   39 o   4.0017   1.3838   17.197   13.478   17.197   13.478   0.0000   0.0000   4.0017   1.3838  ?   ?       ?      ? 
1 1 1   15   18   40 o   2.9411   1.2518   2.8611   12.906   2.8611   12.906   0.0000   0.0000   2.9411   1.2518  ?   ?       ?      ? 
1 1 1   15   18   41 o   5.5502   1.3354   36.588   14.643   36.588   14.643   0.0000   0.0000   5.5502   1.3354  ?   ?       ?      ? 
1 1 1   15   19    0 o   45.882   0.8148  2159.91   69.164  2231.78   84.051  2009.17  121.722   47.148   0.8914   44.616   1.3641 2.531933 1.629508 
1 1 1   15   19    1 o   27.011   0.7298  731.574   39.425  731.574   39.425   0.0000   0.0000   27.011   0.7298  ?   ?       ?      ? 
1 1 1   15   19    2 o   38.130   0.8233  1459.08   62.782  1459.08   62.782   0.0000   0.0000   38.130   0.8233  ?   ?       ?      ? 
1 1 1   15   19    3 o   16.657   0.7300  278.268   24.321  278.268   24.321   0.0000   0.0000   16.657   0.7300  ?   ?       ?      ? 
1 1 1   15   19    4 o   35.122   0.8022  1238.00   56.349  1238.00   56.349   0.0000   0.0000   35.122   0.8022  ?   ?       ?      ? 
1 1 1   15   19    5 f   30.653   0.7707  942.840   47.251  942.840   47.251   0.0000   0.0000   30.653   0.7707  ?   ?       ?      ? 
1 1 1   15   19    6 o   19.673   0.7299  389.487   28.719  390.393   40.883  388.605   40.350   19.695   1.0379   19.651   1.0266 0.4378510E-01 1.459886 
1 1 1   15   19    7 o   6.9472   1.0826   48.644   15.248   73.686   22.934   28.804   20.413   8.5364   1.3433   5.3580   1.6980 3.178370 2.165108 
1 1 1   15   19    8 o   13.163   0.7833  173.967   20.580  188.318   30.188  161.506   28.130   13.669   1.1043   12.658   1.1112 1.011006 1.566555 
1 1 1   15   19    9 f   24.608   0.7565  610.073   37.218  585.917   52.198  635.055   53.082   24.111   1.0825   25.106   1.0571 -0.9952259 1.513029 
1 1 1   15   19   10 o   10.980   0.8309  129.812   16.357  142.967   19.854  102.017   28.860   11.929   0.8322   10.031   1.4385 1.897983 1.661859 
1 1 1   15   19   11 o   25.280   0.6676  647.348   31.591  655.910   38.564  629.881   55.082   25.563   0.7543   24.998   1.1017 0.5651722 1.335216 
1 1 1   15   19   12 o   15.364   0.7199  243.641   20.661  255.524   25.429  220.563   35.440   15.950   0.7972   14.778   1.1991 1.172244 1.439897 
1 1 1   15   19   13 o   6.4905   1.1560   44.203   14.401   43.778   17.631   45.054   24.959   6.4460   1.4071   6.5350   1.8345 -0.8893299E-01 2.311998 
1 1 1   15   19   14 o   14.450   0.7198  209.462   19.695  207.043   24.168  214.245   33.985   14.347   0.8423   14.554   1.1675 -0.2079182 1.439632 
1 1 1   15   19   15 o   12.568   0.6054  158.503   15.193  165.584   22.279  152.348   20.771   12.828   0.8684   12.307   0.8439 0.5212984 1.210849 
1 1 1   15   19   16 o   26.555   0.5444  709.450   28.872  676.525   41.265  741.026   40.412   25.946   0.7952   27.163   0.7439 -1.217033 1.088886 
1 1 1   15   19   17 o   9.0032   1.0640   93.466   15.630   66.555   30.107  103.394   18.287   7.8753   1.9272   10.131   0.9025 -2.255728 2.128040 
1 1 1   15   19   18 o   4.1384   1.1656   7.5071   12.783   17.914   25.879   4.1488   14.701   4.9222   1.8830   3.3546   1.3743 1.567601 2.331212 
1 1 1   15   19   19 o   13.968   0.7661  197.466   19.410  197.499   36.020  197.453   23.042   13.934   1.2925   14.003   0.8228 -0.6918716E-01 1.532178 
1 1 1   15   19   20 o   6.3997   1.2385   41.486   14.570   46.827   29.968   39.833   16.673   6.6698   2.0489   6.1296   1.3918 0.5402122 2.476940 
1 1 1   15   19   21 o   9.1496   1.1991   89.867   21.106   70.391   30.876  106.949   28.917   8.0700   1.9375   10.229   1.4134 -2.159201 2.398289 
1 1 1   15   19   22 o   22.105   0.8000  500.006   35.050  439.614   50.743  555.112   48.471   20.791   1.2203   23.418   1.0349 -2.627016 1.600024 
1 1 1   15   19   23 o   16.717   0.8561  283.139   28.561  309.668   41.823  259.954   39.098   17.451   1.1983   15.984   1.2231 1.467597 1.712235 
1 1 1   15   19   24 o   21.172   0.7985  455.937   33.756  446.904   48.862  464.185   46.688   20.960   1.1656   21.384   1.0917 -0.4236984 1.596999 
1 1 1   15   19   25 o   12.119   0.9782  150.020   23.631  157.606   35.184  143.786   31.896   12.389   1.4199   11.849   1.3459 0.5399332 1.956429 
1 1 1   15   19   26 o   8.3193   1.1237   77.812   17.289   90.041   21.815   57.161   28.348   9.3982   1.1606   7.2404   1.9246 2.157812 2.247462 
1 1 1   15   19   27 o   8.9447   1.1141   89.650   17.883  100.003   22.090   69.963   30.460   9.9043   1.1152   7.9852   1.9289 1.919091 2.228118 
1 1 1   15   19   28 o   7.5462   1.9927   62.896   30.519   62.896   30.519   0.0000   0.0000   7.5462   1.9927  ?   ?       ?      ? 
1 1 1   15   19   29 o   8.1360   1.7325   72.168   27.328   72.168   27.328   0.0000   0.0000   8.1360   1.7325  ?   ?       ?      ? 
1 1 1   15   19   30 o   3.8064   1.1973  -6.9566   18.425   4.8006   22.148 -33.3817   33.205   3.9648   1.6611   3.6481   1.7248 0.3166888 2.394605 
1 1 1   15   19   31 o   11.345   0.8513  131.410   19.000  143.493   30.177  123.474   24.457   11.744   1.2847   10.946   1.1171 0.7981186 1.702515 
1 1 1   15   19   32 o   17.177   0.7427  306.948   24.290  292.933   40.599  314.762   30.314   16.788   1.2091   17.566   0.8628 -0.7781830 1.485427 
1 1 1   15   19   33 o   8.5608   0.9550   80.359   15.476   94.662   21.044   63.513   22.838   9.5504   1.1017   7.5712   1.5601 1.979235 1.909929 
1 1 1   15   19   34 o   10.681   0.7719  120.146   16.263  133.963   22.228  104.229   23.856   11.392   0.9756   9.9704   1.1964 1.421638 1.543718 
1 1 1   15   19   35 o   5.1075   1.3059   24.074   13.729   22.505   14.972   32.360   34.405   4.5647   1.4550   5.6504   2.1689 -1.085723 2.611741 
1 1 1   15   19   36 o   14.689   0.7580  215.035   20.929  194.243   25.109  262.355   37.879   13.683   0.9176   15.696   1.2067 -2.013200 1.515911 
1 1 1   15   19   37 o   5.5650   1.1005   38.456   14.549   55.383   18.509   11.090   23.534   6.9937   1.3723   4.1362   1.7209 2.857563 2.201033 
1 1 1   15   19   38 o   9.3844   0.8831   93.150   16.135   83.130   20.228  110.675   26.752   8.7735   1.1528   9.9954   1.3382 -1.221891 1.766289 
1 1 1   15   19   39 o   6.0939   1.1989   41.955   14.091   41.955   14.091   0.0000   0.0000   6.0939   1.1989  ?   ?       ?      ? 
1 1 1   15   19   40 o   5.0880   1.3225   30.545   13.582   30.545   13.582   0.0000   0.0000   5.0880   1.3225  ?   ?       ?      ? 
1 1 1   15   19   41 o   6.9970   1.0784   54.200   15.091   54.200   15.091   0.0000   0.0000   6.9970   1.0784  ?   ?       ?      ? 
1 1 1   15   20    0 o   14.230   0.6296  204.647   16.765  206.912   20.446  200.001   29.288   14.363   0.7118   14.097   1.0388 0.2658300 1.259264 
1 1 1   15   20    1 o   30.606   0.7535  939.939   46.123  939.939   46.123   0.0000   0.0000   30.606   0.7535  ?   ?       ?      ? 
1 1 1   15   20    2 o   14.891   0.7323  222.471   21.809  222.471   21.809   0.0000   0.0000   14.891   0.7323  ?   ?       ?      ? 
1 1 1   15   20    3 o   1.9407   0.9439 -20.5815   11.659 -20.5815   11.659   0.0000   0.0000   1.9407   0.9439  ?   ?       ?      ? 
1 1 1   15   20    4 o   22.817   0.7232  522.381   33.004  522.381   33.004   0.0000   0.0000   22.817   0.7232  ?   ?       ?      ? 
1 1 1   15   20    5 o   11.772   0.8329  139.220   19.611  139.220   19.611   0.0000   0.0000   11.772   0.8329  ?   ?       ?      ? 
1 1 1   15   20    6 o   24.150   0.7367  587.696   35.562  613.241   50.378  562.323   50.207   24.677   1.0207   23.624   1.0626 1.053591 1.473469 
1 1 1   15   20    7 o   10.663   0.8341  113.695   17.652  135.445   26.262   95.769   23.841   11.589   1.1331   9.7376   1.2242 1.850950 1.668113 
1 1 1   15   20    8 o   34.293   0.8102  1186.24   55.546  1231.85   78.832  1141.27   78.280   34.952   1.1277   33.633   1.1637 1.318710 1.620493 
1 1 1   15   20    9 o   12.963   0.8356  169.874   21.615  182.973   30.561  156.761   30.576   13.469   1.1345   12.458   1.2272 1.011065 1.671279 
1 1 1   15   20   10 o   26.370   0.6587  696.138   32.692  689.224   39.881  710.301   57.083   26.198   0.7611   26.541   1.0754 -0.3426838 1.317469 
1 1 1   15   20   11 o   19.502   0.6389  370.119   23.654  345.021   28.766  422.515   41.563   18.531   0.7762   20.473   1.0151 -1.941738 1.277809 
1 1 1   15   20   12 o   12.502   0.7472  155.185   17.970  148.743   22.317  167.065   30.304   12.153   0.9181   12.851   1.1791 -0.6975660 1.494382 
1 1 1   15   20   13 o   6.1595   1.1368   42.085   14.151   49.159   17.556   28.963   23.911   6.8489   1.3296   5.4701   1.8442 1.378822 2.273508 
1 1 1   15   20   14 o   36.395   0.5890  1331.53   42.871  1346.44   61.160  1317.11   60.112   36.595   0.8356   36.196   0.8304 0.3995781 1.178051 
1 1 1   15   20   15 o   15.290   0.5676  236.322   17.248  220.738   25.307  249.843   23.571   14.811   0.8543   15.769   0.7474 -0.9577169 1.135111 
1 1 1   15   20   16 o   4.5228   1.0648   19.916   11.497   13.171   17.659   24.878   15.146   4.1488   1.5630   4.8968   1.4464 -0.7480726 2.129561 
1 1 1   15   20   17 o   19.943   0.5497  400.179   21.925  402.543   31.091  397.840   30.923   20.002   0.7772   19.885   0.7776 0.1172390 1.099373 
1 1 1   15   20   18 o   32.315   0.5727  1051.68   37.005  1042.74   52.728  1060.36   51.948   32.177   0.8193   32.453   0.8004 -0.2759247 1.145370 
1 1 1   15   20   19 o   32.476   0.5769  1063.63   37.421  1008.32   53.178  1117.89   52.668   31.632   0.8406   33.321   0.7903 -1.689278 1.153761 
1 1 1   15   20   20 o   4.3056   1.1788   8.7850   14.154   0.8728   17.399   24.265   24.337   3.4309   1.4567   5.1802   1.8537 -1.749323 2.357547 
1 1 1   15   20   21 o   12.090   0.7928  147.996   18.456  147.215   23.143  149.360   30.589   12.070   0.9587   12.111   1.2629 -0.4115009E-01 1.585560 
1 1 1   15   20   22 o   5.4110   1.2050   30.794   14.871   37.771   18.568   18.318   24.832   5.9521   1.5460   4.8699   1.8489 1.082183 2.410097 
1 1 1   15   20   23 o   10.383   1.0956  111.535   21.775  144.168   32.424   84.727   29.388   11.865   1.3664   8.9017   1.7129 2.962921 2.191128 
1 1 1   15   20   24 o   8.1090   1.2933   70.647   20.396   77.270   30.574   65.336   27.378   8.4462   1.8602   7.7717   1.7972 0.6745243 2.586605 
1 1 1   15   20   25 o   12.179   1.0092  155.724   24.031  133.804   36.296  172.833   32.067   11.356   1.5980   13.002   1.2331 -1.645841 2.018486 
1 1 1   15   20   26 o   17.015   0.7613  286.246   24.694  322.854   42.877  268.077   30.207   17.766   1.2067   16.263   0.9287 1.502876 1.522687 
1 1 1   15   20   27 o   7.8705   1.5338   69.583   24.622   72.995   31.279   64.025   39.925   8.1358   1.9481   7.6051   2.3697 0.5306973 3.067668 
1 1 1   15   20   28 o   14.353   1.0089  212.350   28.696  203.892   37.800  223.854   44.086   14.047   1.3455   14.659   1.5037 -0.6127748 2.017788 
1 1 1   15   20   29 o   8.8919   1.4031   82.834   23.135   71.008   27.998  108.287   41.075   8.0146   1.7917   9.7692   2.1597 -1.754542 2.806136 
1 1 1   15   20   30 o   7.7489   1.1459   65.326   17.061   70.646   26.084   61.349   22.556   8.0046   1.6827   7.4933   1.5559 0.5112476 2.291839 
1 1 1   15   20   31 o   5.5212   1.2702   31.405   15.925   41.123   25.175   24.923   20.562   6.0881   1.8792   4.9543   1.7093 1.133756 2.540349 
1 1 1   15   20   32 o   9.5852   1.1515  111.413   19.238   71.776   32.447  132.898   23.889   7.8351   2.0478   11.335   1.0537 -3.500216 2.303012 
1 1 1   15   20   33 o   12.003   0.7141  149.014   17.141  150.621   24.110  147.372   24.374   12.073   0.9985   11.933   1.0213 0.1397915 1.428288 
1 1 1   15   20   34 f   9.2362   1.0043   76.516   15.443   65.838   17.130  122.865   35.689   7.9422   1.0784   10.530   1.6946 -2.588030 2.008624 
1 1 1   15   20   35 o   11.127   0.9703  135.376   16.537  136.469   18.371  130.704   37.969   11.525   0.7970   10.729   1.7694 0.7955399 1.940666 
1 1 1   15   20   36 o   4.6476   1.3149   8.8574   15.500  -0.1325   17.269   46.102   35.151   3.2231   1.4097   6.0722   2.2201 -2.849160 2.629894 
1 1 1   15   20   37 o   4.1340   1.2335   11.427   15.177   13.192   16.937   4.2381   34.185   3.8792   1.5127   4.3887   1.9488 -0.5095720 2.466997 
1 1 1   15   20   38 o   4.9388   1.2197   28.280   14.104   27.406   16.906   30.283   25.577   4.8182   1.5473   5.0594   1.8859 -0.2412128 2.439422 
1 1 1   15   20   39 o   2.6710   1.2353  -8.4907   15.549  -8.4907   15.549   0.0000   0.0000   2.6710   1.2353  ?   ?       ?      ? 
1 1 1   15   20   40 o   6.4585   1.1560   47.674   14.384   47.674   14.384   0.0000   0.0000   6.4585   1.1560  ?   ?       ?      ? 
1 1 1   15   21    0 o   14.990   0.6162  210.608   17.401  184.066   20.827  271.961   31.665   13.540   0.7691   16.440   0.9630 -2.899806 1.232453 
1 1 1   15   21    1 f   26.380   0.7244  698.372   38.217  698.372   38.217   0.0000   0.0000   26.380   0.7244  ?   ?       ?      ? 
1 1 1   15   21    2 o   18.293   0.7122  335.755   26.055  335.755   26.055   0.0000   0.0000   18.293   0.7122  ?   ?       ?      ? 
1 1 1   15   21    3 o   16.929   0.7265  287.607   24.598  287.607   24.598   0.0000   0.0000   16.929   0.7265  ?   ?       ?      ? 
1 1 1   15   21    4 o   14.714   0.7534  217.302   22.171  217.302   22.171   0.0000   0.0000   14.714   0.7534  ?   ?       ?      ? 
1 1 1   15   21    5 o   36.330   0.8191  1325.74   59.518  1325.74   59.518   0.0000   0.0000   36.330   0.8191  ?   ?       ?      ? 
1 1 1   15   21    6 o   21.862   0.7358  482.295   31.991  547.516   45.697  419.609   44.800   23.323   0.9797   20.401   1.0980 2.922186 1.471511 
1 1 1   15   21    7 o   12.978   0.7758  170.846   20.020  155.959   29.005  184.392   27.667   12.427   1.1670   13.528   1.0226 -1.100758 1.551627 
1 1 1   15   21    8 o   26.291   0.7510  696.905   39.472  724.974   56.404  669.965   55.257   26.811   1.0519   25.770   1.0721 1.041487 1.501953 
1 1 1   15   21    9 o   33.614   0.8132  1142.42   54.610  1077.49   76.849  1208.65   77.618   32.640   1.1772   34.587   1.1221 -1.947453 1.626307 
1 1 1   15   21   10 f   15.445   0.7025  245.633   19.931  254.111   24.096  227.264   35.470   15.902   0.7576   14.987   1.1833 0.9153404 1.405083 
1 1 1   15   21   11 o   52.058   0.8586  2717.08   84.558  2665.99  103.507  2819.59  146.615   51.424   1.0064   52.691   1.3913 -1.266975 1.717114 
1 1 1   15   21   12 o   20.571   0.6892  442.862   26.336  476.702   32.535  378.542   44.854   21.786   0.7467   19.356   1.1587 2.430855 1.378431 
1 1 1   15   21   13 o   45.436   0.7985  2076.72   68.650  2055.21   84.208  2119.35  118.541   45.166   0.9322   45.706   1.2968 -0.5408745 1.597065 
1 1 1   15   21   14 o   17.793   0.5551  318.678   19.733  314.065   28.426  322.968   27.414   17.666   0.8046   17.920   0.7649 -0.2540913 1.110139 
1 1 1   15   21   15 o   18.419   0.5508  341.869   20.261  326.247   28.979  356.806   28.337   18.003   0.8048   18.835   0.7522 -0.8320866 1.101643 
1 1 1   15   21   16 o   15.410   0.7200  244.568   20.943  254.716   25.985  225.758   35.378   15.904   0.8169   14.916   1.1859 0.9884615 1.440029 
1 1 1   15   21   17 o   27.630   0.6784  774.196   35.523  781.106   43.860  761.020   60.563   27.855   0.7873   27.405   1.1050 0.4492016 1.356745 
1 1 1   15   21   18 o   20.102   0.6655  402.646   25.546  390.446   31.510  426.041   43.636   19.690   0.8002   20.513   1.0636 -0.8227425 1.330995 
1 1 1   15   21   19 o   20.124   0.6837  412.545   26.118  420.050   32.384  398.581   44.174   20.423   0.7929   19.826   1.1141 0.5969353 1.367398 
1 1 1   15   21   20 o   33.126   0.7285  1139.84   45.130  1200.09   55.694  1024.64   77.014   34.512   0.8069   31.740   1.2132 2.772316 1.457028 
1 1 1   15   21   21 o   6.9532   1.1556   46.548   15.695   30.129   19.450   77.192   26.572   5.3851   1.6501   8.5214   1.6183 -3.136371 2.311230 
1 1 1   15   21   22 o   20.473   0.5662  422.786   23.173  438.427   32.800  407.197   32.744   20.854   0.7864   20.091   0.8149 0.7624226 1.132473 
1 1 1   15   21   23 o   18.083   0.5817  329.871   21.033  336.235   30.142  323.831   29.365   18.253   0.8257   17.914   0.8196 0.3386364 1.163399 
1 1 1   15   21   24 o   11.010   0.7123  122.785   15.667  129.661   22.803  116.638   21.562   11.301   1.0089   10.719   1.0058 0.5820122 1.424669 
1 1 1   15   21   25 o   25.157   0.5609  639.754   28.189  609.008   40.017  670.040   39.716   24.549   0.8150   25.764   0.7708 -1.214916 1.121764 
1 1 1   15   21   26 o   2.8867   0.9348 -11.6742   12.212 -15.9052   17.010  -7.1742   17.542   2.7034   1.2643   3.0701   1.3773 -0.3667417 1.869619 
1 1 1   15   21   27 o   13.445   0.8895  172.243   21.430  156.647   24.786  218.418   42.648   12.401   0.9994   14.489   1.4717 -2.088471 1.778949 
1 1 1   15   21   28 o   6.5851   1.4124   41.055   17.013   35.855   18.956   62.597   38.583   5.7395   1.5943   7.4306   2.3319 -1.691077 2.824832 
1 1 1   15   21   29 o   6.0564   1.4047   37.102   16.700   36.092   18.505   41.536   38.772   5.7405   1.5676   6.3723   2.3314 -0.6317654 2.809433 
1 1 1   15   21   30 o   9.0999   1.0296   89.504   17.773   83.858   27.944   93.340   23.033   8.7234   1.6623   9.4764   1.2153 -0.7530165 2.059193 
1 1 1   15   21   31 o   5.2113   1.2531   28.640   15.534   29.229   23.455   28.180   20.732   5.2775   1.8254   5.1450   1.7173 0.1325359 2.506231 
1 1 1   15   21   32 o   8.8027   1.4015   95.222   24.581  116.825   31.596   62.096   39.125   10.417   1.5165   7.1880   2.3572 3.229436 2.802915 
1 1 1   15   21   33 o   20.953   0.8658  461.400   36.078  398.477   49.411  533.256   52.802   19.384   1.2745   22.523   1.1722 -3.139093 1.731602 
1 1 1   15   21   34 o   6.8904   1.4877   59.558   23.327   73.137   30.413   40.153   36.357   7.8031   1.9533   5.9776   2.2445 1.825428 2.975429 
1 1 1   15   21   35 o   7.3496   1.5178   69.264   23.457   67.029   30.549   72.476   36.613   7.2943   2.0232   7.4049   2.2631 -0.1105742 3.035601 
1 1 1   15   21   36 o   4.0343   1.2668   0.4714   20.178  -4.8140   26.482   7.7872   31.156   3.7021   1.6737   4.3664   1.9021 -0.6642520 2.533630 
1 1 1   15   21   37 o   9.6572   2.0498  121.015   38.366   0.0000   0.0000  121.015   38.366  ?   ?    9.6572   2.0498      ?      ? 
1 1 1   15   21   38 o   5.3239   2.1368   35.812   34.705   0.0000   0.0000   35.812   34.705  ?   ?    5.3239   2.1368      ?      ? 
1 1 1   15   21   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   22    0 o   15.433   0.7083  239.012   21.863  239.012   21.863   0.0000   0.0000   15.433   0.7083  ?   ?       ?      ? 
1 1 1   15   22    1 o   34.440   0.7847  1191.25   54.053  1191.25   54.053   0.0000   0.0000   34.440   0.7847  ?   ?       ?      ? 
1 1 1   15   22    2 o   20.614   0.7067  426.458   29.135  426.458   29.135   0.0000   0.0000   20.614   0.7067  ?   ?       ?      ? 
1 1 1   15   22    3 o   36.998   0.8155  1375.66   60.345  1375.66   60.345   0.0000   0.0000   36.998   0.8155  ?   ?       ?      ? 
1 1 1   15   22    4 o   8.4878   0.9274   72.525   15.743   72.525   15.743   0.0000   0.0000   8.4878   0.9274  ?   ?       ?      ? 
1 1 1   15   22    5 o   16.846   0.7312  285.020   24.637  285.020   24.637   0.0000   0.0000   16.846   0.7312  ?   ?       ?      ? 
1 1 1   15   22    6 o   8.7492   0.8873   77.203   15.490   83.973   22.798   71.397   21.112   9.1041   1.2521   8.3943   1.2575 0.7098207 1.774527 
1 1 1   15   22    7 o   26.960   0.7540  733.752   40.631  767.646   57.815  700.677   57.113   27.579   1.0482   26.340   1.0841 1.238874 1.507966 
1 1 1   15   22    8 o   21.708   0.7435  475.281   32.274  466.436   45.092  484.572   46.214   21.502   1.0486   21.915   1.0544 -0.4129562 1.487031 
1 1 1   15   22    9 o   18.293   0.7536  337.216   27.515  307.796   38.256  368.743   39.602   17.463   1.0953   19.124   1.0354 -1.660275 1.507262 
1 1 1   15   22   10 o   18.968   0.6811  375.745   23.734  399.301   28.935  327.305   41.492   19.940   0.7255   17.995   1.1528 1.944866 1.362151 
1 1 1   15   22   11 o   30.910   0.6885  966.672   40.025  972.612   48.998  954.760   69.390   31.099   0.7878   30.721   1.1294 0.3780117 1.376987 
1 1 1   15   22   12 o   5.0825   1.1604   26.190   13.363   29.315   16.866   20.919   21.902   5.2894   1.5161   4.8756   1.7571 0.4137802 2.320770 
1 1 1   15   22   13 o   37.454   0.7302  1410.89   51.821  1395.86   63.652  1440.41   89.244   37.223   0.8550   37.685   1.1841 -0.4620972 1.460491 
1 1 1   15   22   14 o   16.674   0.6706  275.726   21.501  263.567   26.673  298.288   36.334   16.177   0.8244   17.171   1.0580 -0.9934769 1.341265 
1 1 1   15   22   15 o   25.958   0.6567  672.145   32.511  654.298   40.071  706.521   55.612   25.494   0.7859   26.422   1.0524 -0.9283390 1.313438 
1 1 1   15   22   16 o   26.656   0.6665  713.794   33.901  705.227   41.958  729.905   57.537   26.465   0.7927   26.847   1.0716 -0.3827953 1.332903 
1 1 1   15   22   17 o   27.333   0.6668  746.171   34.799  727.089   42.959  782.586   59.345   26.868   0.7994   27.797   1.0675 -0.9290371 1.333638 
1 1 1   15   22   18 o   4.4929   1.1088   18.567   12.325   22.019   17.383   15.077   17.479   4.7332   1.5722   4.2527   1.5639 0.4804897 2.217559 
1 1 1   15   22   19 o   17.510   0.5816  309.642   20.322  287.473   28.867  331.422   28.613   16.882   0.8550   18.138   0.7888 -1.256214 1.163220 
1 1 1   15   22   20 f   5.0647   1.0070   22.849   12.788  -1.6532   17.835   48.777   18.347   3.3476   1.4487   6.7818   1.3991 -3.434234 2.013986 
1 1 1   15   22   21 o   32.527   0.5797  1068.64   37.668  1016.22   53.560  1119.93   52.986   31.729   0.8440   33.326   0.7950 -1.597235 1.159472 
1 1 1   15   22   22 o   8.7985   0.8447   79.256   14.767   68.911   20.855   89.656   20.911   8.2092   1.2702   9.3877   1.1138 -1.178481 1.689348 
1 1 1   15   22   23 o   17.086   0.5875  295.145   20.068  290.156   28.590  299.991   28.176   16.941   0.8438   17.232   0.8176 -0.2904568 1.174924 
1 1 1   15   22   24 o   20.990   0.5611  444.993   23.552  453.021   33.509  437.155   33.110   21.178   0.7911   20.802   0.7958 0.3753738 1.122156 
1 1 1   15   22   25 o   13.537   0.6529  186.360   17.625  180.123   25.669  191.923   24.243   13.313   0.9640   13.761   0.8809 -0.4473047 1.305870 
1 1 1   15   22   26 o   5.6238   1.1416   33.821   13.565   39.076   19.715   29.097   18.694   5.9994   1.6096   5.2482   1.6193 0.7511702 2.283181 
1 1 1   15   22   27 o   6.3791   1.2602   41.819   15.698   36.179   18.790   54.854   28.562   5.7605   1.5824   6.9976   1.9618 -1.237075 2.520397 
1 1 1   15   22   28 o   9.9589   1.1511  115.387   18.240  123.130   21.001   91.611   36.799   10.973   0.9569   8.9449   2.0940 2.028145 2.302276 
1 1 1   15   22   29 o   8.5566   1.2856   85.869   17.839   89.554   20.022   71.681   39.288   9.3192   1.0743   7.7940   2.3360 1.525166 2.571162 
1 1 1   15   22   30 o   4.2808   1.1922   11.004   15.286   23.622   23.280   1.4410   20.266   4.9376   1.8065   3.6240   1.5561 1.313619 2.384360 
1 1 1   15   22   31 f   6.5475   1.1923   46.610   15.858   65.202   24.633   33.450   20.725   7.6070   1.6653   5.4880   1.7069 2.118973 2.384654 
1 1 1   15   22   32 o   13.001   0.8459  152.303   17.681  136.868   19.452  225.688   42.415   11.548   0.8423   14.455   1.4672 -2.907124 1.691733 
1 1 1   15   22   33 o   13.756   0.8314  179.038   18.244  166.159   20.120  238.595   43.267   12.723   0.7907   14.790   1.4627 -2.067293 1.662752 
1 1 1   15   22   34 o   3.9729   1.1422   12.457   13.044   17.839   14.119 -18.8842   34.070   4.1111   1.4166   3.8347   1.7921 0.2764719 2.284332 
1 1 1   15   22   35 o   6.6364   1.2807   40.889   13.885   33.062   15.139   82.326   34.833   5.3556   1.3983   7.9172   2.1461 -2.561579 2.561461 
1 1 1   15   22   36 o   3.4332   1.1204  -8.3150   12.247 -11.9416   13.249   12.989   32.111   2.3356   1.0997   4.5308   1.9523 -2.195275 2.240739 
1 1 1   15   22   37 o   3.3972   1.0975  -2.3736   13.832  -2.2985   15.565  -2.6556   30.166   2.9201   1.3046   3.8742   1.7652 -0.9540305 2.194941 
1 1 1   15   22   38 o   7.3531   2.1523   79.417   33.672   0.0000   0.0000   79.417   33.672  ?   ?    7.3531   2.1523      ?      ? 
1 1 1   15   23    0 o   17.407   0.6944  304.240   24.176  304.240   24.176   0.0000   0.0000   17.407   0.6944  ?   ?       ?      ? 
1 1 1   15   23    1 f   7.7750   0.9480   60.908   14.742   60.908   14.742   0.0000   0.0000   7.7750   0.9480  ?   ?       ?      ? 
1 1 1   15   23    2 f   14.421   0.7361  208.909   21.230  208.909   21.230   0.0000   0.0000   14.421   0.7361  ?   ?       ?      ? 
1 1 1   15   23    3 o   29.819   0.7553  893.315   45.046  893.315   45.046   0.0000   0.0000   29.819   0.7553  ?   ?       ?      ? 
1 1 1   15   23    4 o   27.431   0.7433  755.743   40.778  755.743   40.778   0.0000   0.0000   27.431   0.7433  ?   ?       ?      ? 
1 1 1   15   23    5 o   16.454   0.7358  271.865   24.213  271.865   24.213   0.0000   0.0000   16.454   0.7358  ?   ?       ?      ? 
1 1 1   15   23    6 o   11.240   1.1507  127.656   25.869  127.656   25.869   0.0000   0.0000   11.240   1.1507  ?   ?       ?      ? 
1 1 1   15   23    7 o   15.674   1.0757  248.052   33.721  248.052   33.721   0.0000   0.0000   15.674   1.0757  ?   ?       ?      ? 
1 1 1   15   23    8 o   30.422   0.8034  934.023   48.755  844.289   67.256  1033.41   70.780   28.877   1.1645   31.967   1.1071 -3.089849 1.606777 
1 1 1   15   23    9 o   17.277   0.8063  302.406   27.645  302.913   36.901  301.758   41.738   17.307   1.0661   17.246   1.2101 0.6077194E-01 1.612677 
1 1 1   15   23   10 o   10.218   0.8776  101.896   16.043   97.093   18.674  115.426   31.343   9.8087   0.9519   10.627   1.4746 -0.8186817 1.755174 
1 1 1   15   23   11 o   18.424   0.6911  325.637   23.778  298.013   28.374  390.801   43.579   17.203   0.8247   19.645   1.1092 -2.441881 1.382147 
1 1 1   15   23   12 o   27.164   0.6639  743.343   34.270  740.191   42.292  749.369   58.482   27.119   0.7798   27.209   1.0747 -0.8934021E-01 1.327780 
1 1 1   15   23   13 o   32.690   0.6832  1056.34   42.679  1004.63   52.481  1157.31   73.338   31.577   0.8310   33.803   1.0848 -2.225962 1.366478 
1 1 1   15   23   14 f   16.168   0.6881  261.113   21.327  253.801   26.443  274.720   36.072   15.870   0.8331   16.466   1.0953 -0.5955553 1.376155 
1 1 1   15   23   15 o   13.754   0.5992  190.546   16.445  192.838   24.141  188.561   22.462   13.828   0.8729   13.680   0.8210 0.1475153 1.198356 
1 1 1   15   23   16 o   12.131   0.6448  149.149   15.580  138.023   22.460  159.468   21.629   11.686   0.9609   12.575   0.8600 -0.8882847 1.289597 
1 1 1   15   23   17 o   27.783   0.5529  777.673   30.710  768.745   43.944  786.194   42.933   27.624   0.7954   27.942   0.7682 -0.3186588 1.105832 
1 1 1   15   23   18 o   16.571   0.5819  276.879   19.282  268.339   27.102  285.633   27.440   16.311   0.8308   16.831   0.8151 -0.5200710 1.163894 
1 1 1   15   23   19 o   6.0647   1.0953   39.151   13.430   46.821   19.400   32.093   18.611   6.6196   1.5000   5.5098   1.5965 1.109868 2.190661 
1 1 1   15   23   20 o   8.5848   0.8426   75.287   14.376   65.116   20.165   85.797   20.500   7.9839   1.2629   9.1857   1.1158 -1.201828 1.685209 
1 1 1   15   23   21 o   9.4133   0.7918   90.356   14.889   87.628   21.364   92.932   20.763   9.2699   1.1523   9.5567   1.0863 -0.2867346 1.583620 
1 1 1   15   23   22 o   9.0382   0.8299   83.756   14.918   93.459   21.063   73.988   21.133   9.5771   1.0996   8.4993   1.2432 1.077845 1.659742 
1 1 1   15   23   23 o   5.9867   1.1115   38.675   13.563   32.970   19.236   44.313   19.125   5.5603   1.6266   6.4132   1.5151 -0.8529038 2.222909 
1 1 1   15   23   24 o   12.633   0.6662  162.414   16.803  153.971   24.007  170.523   23.527   12.304   0.9756   12.963   0.9075 -0.6591091 1.332420 
1 1 1   15   23   25 o   5.5736   1.1510   33.557   13.717   28.942   20.053   37.617   18.805   5.2604   1.6847   5.8867   1.5688 -0.6262617 2.302018 
1 1 1   15   23   26 o   18.448   0.6975  336.947   24.587  312.728   30.120  385.311   42.564   17.536   0.8588   19.361   1.0992 -1.825836 1.394945 
1 1 1   15   23   27 o   5.1919   1.2817   26.427   15.712   24.533   19.290   30.159   27.084   4.8979   1.6564   5.4859   1.9563 -0.5879712 2.563364 
1 1 1   15   23   28 o   11.814   0.8566  145.506   18.533  145.971   22.208  144.440   33.635   11.940   0.9300   11.689   1.4388 0.2513180 1.713191 
1 1 1   15   23   29 o   3.9303   1.1038   2.3180   13.829   25.540   22.141 -12.5356   17.708   5.0096   1.7707   2.8509   1.3184 2.158618 2.207630 
1 1 1   15   23   30 o   7.3171   0.9794   55.713   13.859   42.255   17.919   75.750   21.864   6.1654   1.4733   8.4688   1.2909 -2.303392 1.958797 
1 1 1   15   23   31 o   15.488   0.8241  228.576   22.374  205.755   25.532  304.093   46.444   14.129   0.9035   16.847   1.3784 -2.718054 1.648123 
1 1 1   15   23   32 o   6.7659   1.3085   40.756   14.437   33.022   15.726   82.200   36.405   5.4161   1.4305   8.1158   2.1915 -2.699763 2.617083 
1 1 1   15   23   33 o   5.2173   1.3289   24.749   13.542   21.473   14.631   44.333   35.770   4.4138   1.4412   6.0207   2.2330 -1.606902 2.657716 
1 1 1   15   23   34 o   5.5650   1.2745   37.013   14.073   38.293   15.286   29.895   36.046   5.7925   1.3452   5.3375   2.1652 0.4549356 2.549043 
1 1 1   15   23   35 o   4.0687   1.2285   7.0571   12.915   4.1284   13.960   24.457   34.027   3.1277   1.3150   5.0096   2.0755 -1.881833 2.457041 
1 1 1   15   23   36 o   11.335   0.8727  125.917   15.428  116.196   16.915  174.020   37.628   10.527   0.8034   12.143   1.5494 -1.615249 1.745321 
1 1 1   15   23   37 f   10.073   0.9922  103.010   17.595   87.418   20.037  155.539   36.778   8.8828   1.1279   11.263   1.6327 -2.380202 1.984365 
1 1 1   15   24    0 o   31.981   0.6704  1011.50   39.984  979.862   48.133  1081.95   71.822   31.228   0.7707   32.734   1.0971 -1.506119 1.340707 
1 1 1   15   24    1 o   29.368   0.7443  866.439   43.716  866.439   43.716   0.0000   0.0000   29.368   0.7443  ?   ?       ?      ? 
1 1 1   15   24    2 o   8.6028   0.8972   74.525   15.437   74.525   15.437   0.0000   0.0000   8.6028   0.8972  ?   ?       ?      ? 
1 1 1   15   24    3 o   17.321   0.7181  301.411   24.875  301.411   24.875   0.0000   0.0000   17.321   0.7181  ?   ?       ?      ? 
1 1 1   15   24    4 o   17.585   0.7186  310.755   25.272  310.755   25.272   0.0000   0.0000   17.585   0.7186  ?   ?       ?      ? 
1 1 1   15   24    5 o   10.860   0.8334  118.746   18.100  118.746   18.100   0.0000   0.0000   10.860   0.8334  ?   ?       ?      ? 
1 1 1   15   24    6 o   4.0225   1.5829   9.8688   18.684   9.8688   18.684   0.0000   0.0000   4.0225   1.5829  ?   ?       ?      ? 
1 1 1   15   24    7 o   33.332   1.1350  1125.58   75.666  1125.58   75.666   0.0000   0.0000   33.332   1.1350  ?   ?       ?      ? 
1 1 1   15   24    8 o   17.998   1.0518  327.625   37.861  327.625   37.861   0.0000   0.0000   17.998   1.0518  ?   ?       ?      ? 
1 1 1   15   24    9 o   9.8032   0.9257   96.975   18.149   96.975   18.149   0.0000   0.0000   9.8032   0.9257  ?   ?       ?      ? 
1 1 1   15   24   10 o   8.6430   1.0049   75.518   17.371   75.518   17.371   0.0000   0.0000   8.6430   1.0049  ?   ?       ?      ? 
1 1 1   15   24   11 o   31.477   0.8009  997.795   50.422  997.795   50.422   0.0000   0.0000   31.477   0.8009  ?   ?       ?      ? 
1 1 1   15   24   12 o   24.549   0.7729  606.636   37.946  606.636   37.946   0.0000   0.0000   24.549   0.7729  ?   ?       ?      ? 
1 1 1   15   24   13 o   5.2417   1.5711   28.600   17.771   28.600   17.771   0.0000   0.0000   5.2417   1.5711  ?   ?       ?      ? 
1 1 1   15   24   14 o   13.408   0.6139  181.274   16.457  186.990   23.469  175.745   23.083   13.616   0.8618   13.199   0.8744 0.4174242 1.227741 
1 1 1   15   24   15 o   8.8732   0.8017   80.515   13.982   62.908   19.559   98.914   19.995   7.8601   1.2442   9.8862   1.0113 -2.026077 1.603343 
1 1 1   15   24   16 o   24.852   0.5514  622.913   27.374  595.465   38.979  649.624   38.452   24.305   0.8019   25.398   0.7570 -1.092194 1.102740 
1 1 1   15   24   17 o   7.1436   0.9776   53.965   13.461   52.961   18.909   54.997   19.168   7.0737   1.3861   7.2135   1.3789 -0.1397781 1.955159 
1 1 1   15   24   18 o   4.9067   1.1465   22.884   13.284   15.407   17.903   32.042   19.815   4.2904   1.5820   5.5230   1.6598 -1.232553 2.292983 
1 1 1   15   24   19 f   7.8329   0.9311   65.091   13.946   51.496   20.195   77.486   19.283   6.9395   1.4989   8.7263   1.1049 -1.786761 1.862102 
1 1 1   15   24   20 o   18.580   0.5691  349.441   21.102  329.268   30.212  368.657   29.487   18.048   0.8370   19.112   0.7714 -1.064484 1.138246 
1 1 1   15   24   21 o   5.3067   1.1053   28.806   13.168   16.113   18.353   42.273   18.903   4.3480   1.6020   6.2654   1.5233 -1.917420 2.210653 
1 1 1   15   24   22 o   12.042   0.6717  147.347   16.167  143.676   23.057  150.897   22.674   11.890   0.9696   12.193   0.9298 -0.3029709 1.343347 
1 1 1   15   24   23 o   9.6825   0.7908   96.578   15.203   87.295   22.081  104.947   20.964   9.2209   1.1973   10.144   1.0333 -0.9230995 1.581553 
1 1 1   15   24   24 o   14.149   0.6368  203.637   18.018  204.350   25.662  202.944   25.304   14.172   0.9054   14.126   0.8957 0.4626846E-01 1.273539 
1 1 1   15   24   25 o   10.488   0.7522  113.790   15.603   95.156   22.133  132.200   22.000   9.6039   1.1523   11.372   0.9673 -1.767719 1.504474 
1 1 1   15   24   26 o   7.6183   1.2088   59.459   16.864   50.757   20.114   80.058   30.946   6.8058   1.5165   8.4308   1.8828 -1.625019 2.417607 
1 1 1   15   24   27 o   9.4968   1.0020   96.625   17.433   97.006   21.429   95.880   29.976   9.6796   1.1069   9.3139   1.6706 0.3657665 2.004012 
1 1 1   15   24   28 o   5.8173   1.2617   34.903   14.851   30.299   17.502   46.746   28.068   5.2462   1.5562   6.3885   1.9863 -1.142237 2.523317 
1 1 1   15   24   29 o   4.5991   1.1999   14.083   14.060   4.5506   16.802   36.350   25.681   3.4791   1.4513   5.7191   1.9113 -2.240003 2.399887 
1 1 1   15   24   30 o   18.196   0.7033  340.055   23.815  333.863   28.741  353.620   42.538   18.054   0.7960   18.338   1.1598 -0.2841644 1.406667 
1 1 1   15   24   31 o   10.685   0.9759  117.687   18.095  111.826   20.762  136.203   36.902   10.351   1.0029   11.019   1.6745 -0.6680307 1.951823 
1 1 1   15   24   32 o   7.9984   1.2007   65.523   14.758   60.355   16.142   91.851   36.431   7.5429   1.0700   8.4539   2.1498 -0.9109793 2.401360 
1 1 1   15   24   33 o   4.2164   1.2627   7.3730   13.062   4.0912   14.030   28.739   35.798   3.1479   1.3206   5.2849   2.1525 -2.136995 2.525315 
1 1 1   15   24   34 o   9.9766   1.0864  109.647   15.516  106.815   16.988  123.901   38.114   10.108   0.8403   9.8455   2.0038 0.2620325 2.172832 
1 1 1   15   24   35 o   4.7240   1.2978   8.2315   12.977   0.0997   13.901   63.352   36.192   2.8827   1.2627   6.5654   2.2677 -3.682628 2.595546 
1 1 1   15   24   36 o   4.5560   1.2610   18.996   12.140   16.542   12.960   36.571   34.681   3.8563   1.3556   5.2558   2.1266 -1.399469 2.521941 
1 1 1   15   25    0 o   16.269   0.6309  252.199   19.195  228.468   22.901  308.240   35.192   15.071   0.7598   17.467   1.0074 -2.396001 1.261768 
1 1 1   15   25    1 o   8.9174   0.8614   80.121   15.363   80.121   15.363   0.0000   0.0000   8.9174   0.8614  ?   ?       ?      ? 
1 1 1   15   25    2 o   33.683   0.7835  1141.68   52.783  1141.68   52.783   0.0000   0.0000   33.683   0.7835  ?   ?       ?      ? 
1 1 1   15   25    3 o   21.867   0.7168  480.706   31.349  480.706   31.349   0.0000   0.0000   21.867   0.7168  ?   ?       ?      ? 
1 1 1   15   25    4 o   17.805   0.7211  318.754   25.678  318.754   25.678   0.0000   0.0000   17.805   0.7211  ?   ?       ?      ? 
1 1 1   15   25    5 o   4.7776   1.3621   23.861   13.650   23.861   13.650   0.0000   0.0000   4.7776   1.3621  ?   ?       ?      ? 
1 1 1   15   25    6 o   21.368   0.7371  462.130   31.485  472.042   44.204  451.922   44.856   21.605   1.0230   21.130   1.0614 0.4744740 1.474160 
1 1 1   15   25    7 o   16.373   0.7552  271.366   24.726  264.825   34.736  278.084   35.204   16.172   1.0740   16.574   1.0620 -0.4021873 1.510399 
1 1 1   15   25    8 o   4.5779   1.2687   13.708   16.336   13.955   20.235   13.247   27.681   4.3607   1.6658   4.7951   1.9140 -0.4343410 2.537408 
1 1 1   15   25    9 o   30.388   0.6685  901.383   38.515  840.226   46.782  1030.04   67.853   28.882   0.8099   31.894   1.0637 -3.012638 1.336943 
1 1 1   15   25   10 f   17.939   0.6822  316.772   22.735  303.302   27.216  347.879   41.360   17.355   0.7841   18.522   1.1165 -1.166231 1.364336 
1 1 1   15   25   11 f   29.384   0.7927  869.647   46.586  869.647   46.586   0.0000   0.0000   29.384   0.7927  ?   ?       ?      ? 
1 1 1   15   25   12 o   7.0833   1.3480   52.838   18.399   52.838   18.399   0.0000   0.0000   7.0833   1.3480  ?   ?       ?      ? 
1 1 1   15   25   13 f   13.168   0.8750  174.982   23.044  174.982   23.044   0.0000   0.0000   13.168   0.8750  ?   ?       ?      ? 
1 1 1   15   25   14 o   10.331   0.7927  111.854   15.812  127.096   20.839   91.167   24.277   11.212   0.9293   9.4497   1.2845 1.762713 1.585414 
1 1 1   15   25   15 o   4.5425   1.1652   16.383   13.489   10.582   17.171   25.731   21.798   3.9378   1.5266   5.1472   1.7607 -1.209433 2.330359 
1 1 1   15   25   16 o   7.1560   1.1205   51.314   15.224   40.390   18.927   71.338   25.625   6.1410   1.5429   8.1710   1.6252 -2.030087 2.240996 
1 1 1   15   25   17 o   6.1374   1.1941   39.932   14.767   38.517   18.634   42.321   24.211   5.9930   1.5448   6.2818   1.8211 -0.2887540 2.388115 
1 1 1   15   25   18 f   20.906   0.6735  435.336   26.876  417.828   33.071  469.392   46.123   20.337   0.8131   21.475   1.0739 -1.137878 1.346946 
1 1 1   15   25   19 o   9.5172   1.0513  100.323   17.440  108.719   21.108   82.262   30.960   10.341   1.0206   8.6928   1.8382 1.648618 2.102515 
1 1 1   15   25   20 o   9.1554   1.0331   90.581   16.950   95.167   20.698   81.245   29.532   9.6619   1.0711   8.6489   1.7670 1.013047 2.066290 
1 1 1   15   25   21 o   16.780   0.5982  285.413   20.058  291.911   28.013  278.577   28.734   16.981   0.8248   16.578   0.8666 0.4028435 1.196401 
1 1 1   15   25   22 o   6.4650   1.0321   46.337   14.428   73.665   19.871   15.866   20.982   8.4679   1.1733   4.4622   1.6983 4.005670 2.064159 
1 1 1   15   25   23 f   9.8593   0.7873   99.847   15.482   98.558   21.069  101.361   22.825   9.7994   1.0750   9.9193   1.1505 -0.1199036 1.574604 
1 1 1   15   25   24 o   9.6389   0.8106   95.691   15.605   91.340   21.398  100.633   22.807   9.4079   1.1372   9.8699   1.1554 -0.4620390 1.621179 
1 1 1   15   25   25 o   21.125   0.5698  453.852   24.070  445.231   33.726  462.803   34.363   20.920   0.8061   21.329   0.8055 -0.4090691 1.139579 
1 1 1   15   25   26 o   7.7271   1.3551   68.091   21.475   93.596   31.248   45.263   29.563   9.1288   1.7754   6.3253   2.0476 2.803427 2.710114 
1 1 1   15   25   27 o   15.220   0.8907  243.613   27.099  253.200   38.397  234.100   38.250   15.532   1.2360   14.908   1.2829 0.6244659 1.781441 
1 1 1   15   25   28 o   11.812   0.8042  137.352   17.791  123.001   21.246  171.034   32.549   10.909   0.9738   12.714   1.2800 -1.805443 1.608321 
1 1 1   15   25   29 o   9.1708   0.9411   83.054   16.139   71.699   19.177  110.626   29.883   8.2507   1.1621   10.091   1.4807 -1.840091 1.882296 
1 1 1   15   25   30 f   3.5431   1.0872   0.9887   13.113  -1.2600   15.618   6.3621   24.142   3.0539   1.3381   4.0322   1.7140 -0.9783392 2.174442 
1 1 1   15   25   31 o   9.0663   1.0324  100.418   14.555  107.600   16.699   77.710   29.693   10.188   0.8196   7.9447   1.8952 2.243163 2.064843 
1 1 1   15   25   32 o   4.0449   1.1309   4.1637   12.322  -5.0498   14.054   34.784   25.621   2.6983   1.2197   5.3914   1.9049 -2.693090 2.261873 
1 1 1   15   25   33 o   6.4848   1.2347   51.437   13.982   51.943   15.261   48.790   34.886   6.9374   1.0999   6.0323   2.2108 0.9050708 2.469316 
1 1 1   15   25   34 o   15.878   0.8170  271.959   19.782  269.040   21.861  285.155   46.476   16.125   0.6779   15.631   1.4867 0.4936771 1.633909 
1 1 1   15   25   35 o   5.6082   1.1984   43.849   13.741   47.259   14.823   22.998   36.652   6.4216   1.1982   4.7948   2.0759 1.626781 2.396862 
1 1 1   15   26    0 o   27.117   0.6425  733.272   32.731  717.109   39.753  767.292   57.673   26.698   0.7445   27.535   1.0472 -0.8373280 1.284903 
1 1 1   15   26    1 o   18.005   0.7273  326.042   26.189  326.042   26.189   0.0000   0.0000   18.005   0.7273  ?   ?       ?      ? 
1 1 1   15   26    2 o   16.443   0.7117  271.888   23.405  271.888   23.405   0.0000   0.0000   16.443   0.7117  ?   ?       ?      ? 
1 1 1   15   26    3 o   23.142   0.7211  538.621   33.376  538.621   33.376   0.0000   0.0000   23.142   0.7211  ?   ?       ?      ? 
1 1 1   15   26    4 o   14.000   0.7615  197.254   21.321  197.254   21.321   0.0000   0.0000   14.000   0.7615  ?   ?       ?      ? 
1 1 1   15   26    5 o   19.466   0.7376  383.761   28.536  329.747   39.728  441.327   41.014   18.037   1.1013   20.896   0.9814 -2.858501 1.475110 
1 1 1   15   26    6 o   31.693   0.7942  1020.98   50.110  904.114   70.534  1140.07   71.204   29.834   1.1821   33.553   1.0611 -3.718302 1.588464 
1 1 1   15   26    7 o   9.7659   0.9401   97.213   18.354   94.451   25.498  100.184   26.441   9.6227   1.3249   9.9090   1.3342 -0.2863913 1.880261 
1 1 1   15   26    8 o   32.662   0.8120  1083.81   52.927  994.010   74.390  1175.85   75.318   31.274   1.1893   34.051   1.1059 -2.777521 1.624091 
1 1 1   15   26    9 o   13.706   0.7463  191.309   18.470  192.704   21.902  187.874   34.367   13.831   0.7918   13.580   1.2653 0.2508917 1.492639 
1 1 1   15   26   10 o   10.713   0.8397  112.772   16.320  107.663   19.179  126.180   31.070   10.323   0.9290   11.104   1.3991 -0.7807932 1.679392 
1 1 1   15   26   11 o   7.2659   1.1488   61.563   15.296   69.983   18.029   39.934   28.897   8.3047   1.0855   6.2271   2.0250 2.077580 2.297597 
1 1 1   15   26   12 o   13.646   0.7546  177.493   19.383  157.505   23.219  223.446   35.206   12.480   0.9303   14.812   1.1884 -2.332235 1.509250 
1 1 1   15   26   13 o   15.726   0.7227  246.967   21.137  240.700   25.426  260.992   38.033   15.445   0.8231   16.006   1.1881 -0.5607719 1.445356 
1 1 1   15   26   14 o   19.606   0.5402  386.473   21.142  420.792   30.699  355.507   29.160   20.435   0.7511   18.778   0.7764 1.656908 1.080306 
1 1 1   15   26   15 o   8.5643   0.7961   76.152   13.356   64.423   19.935   85.705   17.992   7.9352   1.2561   9.1934   0.9785 -1.258230 1.592280 
1 1 1   15   26   16 o   9.1987   0.7795   86.476   14.287   94.118   20.075   78.633   20.336   9.6207   1.0433   8.7768   1.1585 0.8439140 1.559074 
1 1 1   15   26   17 f   6.1816   1.0564   41.816   13.216   53.927   18.210   28.341   19.209   7.1388   1.3242   5.2245   1.6463 1.914383 2.112767 
1 1 1   15   26   18 o   10.110   0.8984  103.985   17.258  101.795   21.226  108.255   29.641   9.9948   1.0619   10.225   1.4494 -0.2303343 1.796772 
1 1 1   15   26   19 o   8.1397   1.0859   71.408   16.373   74.080   20.294   66.427   27.710   8.4990   1.1939   7.7804   1.8142 0.7185616 2.171757 
1 1 1   15   26   20 o   17.350   0.7089  303.629   23.258  297.045   28.447  316.906   40.396   17.121   0.8308   17.579   1.1490 -0.4577045 1.417860 
1 1 1   15   26   21 o   4.7861   1.2509   20.581   15.235   22.183   18.399   17.086   27.171   4.7236   1.6176   4.8485   1.9086 -0.1248598 2.501832 
1 1 1   15   26   22 o   26.123   0.6890  694.836   34.069  688.123   41.836  708.050   58.700   26.030   0.8036   26.216   1.1195 -0.1859894 1.378089 
1 1 1   15   26   23 o   19.492   0.7008  387.365   25.714  383.112   31.399  396.025   44.806   19.411   0.8088   19.573   1.1446 -0.1627216 1.401502 
1 1 1   15   26   24 o   6.5759   1.2444   49.460   16.089   52.056   19.390   43.721   28.828   6.8980   1.4514   6.2539   2.0217 0.6441298 2.488766 
1 1 1   15   26   25 o   12.564   0.8378  167.637   19.477  172.867   23.718  156.803   34.134   12.978   0.9137   12.150   1.4046 0.8280163 1.675677 
1 1 1   15   26   26 f   10.135   0.9229  104.587   17.609   97.232   21.256  120.673   31.437   9.6671   1.0994   10.602   1.4826 -0.9350815 1.845739 
1 1 1   15   26   27 o   12.034   0.8126  135.255   18.397  104.010   21.953  208.939   33.713   9.9792   1.1000   14.089   1.1964 -4.109866 1.625237 
1 1 1   15   26   28 o   5.3146   1.2367   22.820   14.562   10.884   17.021   55.411   28.125   3.8231   1.5088   6.8061   1.9599 -2.982924 2.473362 
1 1 1   15   26   29 o   7.2739   1.1410   60.539   15.343   60.871   18.369   59.772   27.902   7.5421   1.2178   7.0056   1.9298 0.5364470 2.281936 
1 1 1   15   26   30 o   7.4016   1.1051   64.545   15.105   67.010   18.320   59.310   26.695   7.8926   1.1606   6.9106   1.8810 0.9819961 2.210279 
1 1 1   15   26   31 o   5.6375   1.1590   33.806   12.449   28.627   14.367   49.416   24.941   4.9843   1.3893   6.2908   1.8555 -1.306518 2.317939 
1 1 1   15   26   32 o   10.355   0.8509  117.304   14.823  117.136   16.984  117.841   30.367   10.596   0.8014   10.113   1.5013 0.4823256 1.701867 
1 1 1   15   26   33 o   5.0796   1.0899   33.982   12.411   39.696   14.213   15.634   25.470   5.8749   1.2481   4.2843   1.7870 1.590617 2.179743 
1 1 1   15   26   34 o   5.7011   1.2641   35.725   12.905   31.181   14.108   59.024   31.946   5.0944   1.3594   6.3078   2.1316 -1.213382 2.528175 
1 1 1   15   27    0 o   19.180   0.6438  378.193   22.959  390.903   28.024  352.246   40.042   19.714   0.7107   18.646   1.0737 1.068720 1.287665 
1 1 1   15   27    1 o   23.584   0.7277  559.580   34.322  559.580   34.322   0.0000   0.0000   23.584   0.7277  ?   ?       ?      ? 
1 1 1   15   27    2 o   19.437   0.7354  380.166   28.588  380.166   28.588   0.0000   0.0000   19.437   0.7354  ?   ?       ?      ? 
1 1 1   15   27    3 o   27.279   0.7409  748.871   40.423  748.871   40.423   0.0000   0.0000   27.279   0.7409  ?   ?       ?      ? 
1 1 1   15   27    4 o   8.3228   0.9590   70.011   15.964   70.011   15.964   0.0000   0.0000   8.3228   0.9590  ?   ?       ?      ? 
1 1 1   15   27    5 o   15.199   0.7550  234.006   22.941  225.392   32.094  243.005   32.805   14.912   1.0761   15.487   1.0592 -0.5749359 1.509913 
1 1 1   15   27    6 o   42.844   0.9098  1877.22   77.502  1638.90  109.086  2120.14  110.132   40.040   1.3622   45.648   1.2063 -5.608128 1.819573 
1 1 1   15   27    7 o   35.497   0.8338  1282.08   59.113  1198.49   83.151  1367.49   84.053   34.310   1.2118   36.684   1.1456 -2.374020 1.667598 
1 1 1   15   27    8 o   23.158   0.7650  544.076   35.413  535.344   49.151  553.504   51.068   22.969   1.0699   23.348   1.0936 -0.3787537 1.529981 
1 1 1   15   27    9 o   17.465   0.6778  303.717   22.026  295.367   26.487  322.433   39.656   17.119   0.7736   17.812   1.1132 -0.6926575 1.355629 
1 1 1   15   27   10 o   10.360   0.8538  105.449   16.036  100.349   18.827  118.928   30.607   9.9585   0.9453   10.762   1.4220 -0.8033409 1.707514 
1 1 1   15   27   11 o   16.160   0.7261  265.690   21.821  267.129   26.444  262.618   38.629   16.271   0.8126   16.049   1.2035 0.2226486 1.452133 
1 1 1   15   27   12 o   8.7149   1.1211   91.449   16.264  104.600   19.168   57.636   30.735   10.163   0.9430   7.2669   2.0342 2.896146 2.242187 
1 1 1   15   27   13 o   21.074   0.6768  435.545   26.923  407.992   32.581  494.870   47.807   20.099   0.8105   22.049   1.0841 -1.950706 1.353603 
1 1 1   15   27   14 o   18.338   0.5518  339.815   20.198  333.591   29.337  345.424   27.851   18.172   0.8072   18.504   0.7526 -0.3317089 1.103605 
1 1 1   15   27   15 o   7.5904   0.9001   62.335   12.849   47.061   19.291   74.514   17.225   6.6185   1.4929   8.5624   1.0059 -1.943950 1.800147 
1 1 1   15   27   16 o   20.074   0.5456  407.409   21.869  400.991   31.729  413.218   30.185   19.917   0.7965   20.232   0.7460 -0.3147259 1.091292 
1 1 1   15   27   17 o   14.913   0.6071  226.085   18.043  207.818   25.801  243.570   25.242   14.311   0.9014   15.514   0.8135 -1.203024 1.214232 
1 1 1   15   27   18 o   7.1019   1.0156   53.875   14.133   61.181   19.614   45.985   20.383   7.7019   1.2733   6.5019   1.5824 1.200003 2.031100 
1 1 1   15   27   19 o   19.549   0.5710  389.026   22.228  351.414   31.678  425.504   31.197   18.599   0.8516   20.499   0.7610 -1.899199 1.142047 
1 1 1   15   27   20 o   10.617   0.7371  115.782   15.624  119.027   21.681  112.277   22.534   10.781   1.0055   10.452   1.0779 0.3284578 1.474114 
1 1 1   15   27   21 o   7.7738   0.9381   63.980   14.266   64.706   19.787   63.194   20.588   7.8882   1.2542   7.6594   1.3954 0.2288780 1.876191 
1 1 1   15   27   22 o   19.228   0.5775  376.511   22.171  349.260   31.113  404.627   31.603   18.511   0.8404   19.945   0.7923 -1.434303 1.154976 
1 1 1   15   27   23 o   19.503   0.5705  388.211   22.208  358.885   31.261  418.091   31.554   18.746   0.8338   20.260   0.7787 -1.514267 1.140906 
1 1 1   15   27   24 o   12.271   0.6053  150.297   14.556  136.146   18.494  173.336   23.597   11.549   0.8007   12.993   0.9081 -1.444417 1.210661 
1 1 1   15   27   25 o   10.081   0.9879  113.513   17.509  120.333   21.238   99.044   30.934   10.788   0.9844   9.3740   1.7131 1.413644 1.975811 
1 1 1   15   27   26 o   13.304   0.7634  173.718   19.366  150.215   23.489  223.607   34.222   12.037   0.9757   14.570   1.1744 -2.533489 1.526814 
1 1 1   15   27   27 o   8.0803   1.1115   77.399   15.647   82.938   18.529   63.634   29.212   8.9015   1.0408   7.2592   1.9643 1.642349 2.223010 
1 1 1   15   27   28 o   7.9142   1.1201   75.528   15.576   80.805   18.450   62.438   29.060   8.7432   1.0551   7.0853   1.9762 1.657913 2.240175 
1 1 1   15   27   29 o   8.2866   1.0884   79.050   15.717   79.345   18.532   78.292   29.663   8.6272   1.0741   7.9460   1.8935 0.6811714 2.176873 
1 1 1   15   27   30 o   9.2906   0.9236   84.626   15.973   67.495   18.834  128.510   30.144   7.8774   1.1954   10.704   1.4081 -2.826401 1.847118 
1 1 1   15   27   31 o   5.5702   1.1507   38.564   12.869   40.076   14.856   34.019   25.760   5.9006   1.2945   5.2399   1.9029 0.6606927 2.301428 
1 1 1   15   27   32 o   3.0537   0.9905  -9.2777   11.471 -14.7979   13.131   8.5124   23.572   2.2100   1.0561   3.8973   1.6760 -1.687305 1.980997 
1 1 1   15   27   33 o   5.9953   1.1551   44.988   12.941   44.069   14.815   47.948   26.584   6.1474   1.2476   5.8432   1.9444 0.3042278 2.310214 
1 1 1   15   28    0 o   24.350   0.6620  617.657   29.778  651.156   36.377  549.615   51.844   25.436   0.7151   23.263   1.1143 2.172863 1.323981 
1 1 1   15   28    1 o   15.128   0.7531  230.508   22.785  230.508   22.785   0.0000   0.0000   15.128   0.7531  ?   ?       ?      ? 
1 1 1   15   28    2 o   21.204   0.7274  452.686   30.846  452.686   30.846   0.0000   0.0000   21.204   0.7274  ?   ?       ?      ? 
1 1 1   15   28    3 o   7.8580   1.0609   62.654   16.674   62.654   16.674   0.0000   0.0000   7.8580   1.0609  ?   ?       ?      ? 
1 1 1   15   28    4 f   41.393   0.8704  1730.49   72.061  1730.49   72.061   0.0000   0.0000   41.393   0.8704  ?   ?       ?      ? 
1 1 1   15   28    5 f   11.825   0.8854  143.466   20.686  147.864   27.470  137.705   31.439   12.057   1.1392   11.594   1.3558 0.4623022 1.770870 
1 1 1   15   28    6 o   31.233   0.8052  995.376   49.904  846.167   69.976  1149.81   71.190   28.808   1.2145   33.659   1.0575 -4.851667 1.610416 
1 1 1   15   28    7 o   7.0912   1.1773   56.323   17.190   73.721   22.525   32.056   26.601   8.4858   1.3272   5.6967   1.9450 2.789043 2.354695 
1 1 1   15   28    8 o   12.842   0.8974  174.978   22.142  209.419   29.711  131.954   33.207   14.365   1.0342   11.319   1.4669 3.046010 1.794817 
1 1 1   15   28    9 o   14.498   0.7577  225.424   19.595  242.700   23.536  186.399   35.374   15.513   0.7586   13.483   1.3118 2.030216 1.515349 
1 1 1   15   28   10 o   14.983   0.7231  225.179   20.185  220.209   24.336  236.137   36.135   14.763   0.8242   15.203   1.1884 -0.4401569 1.446286 
1 1 1   15   28   11 o   4.9159   1.0916   25.394   14.048   39.707   16.571 -11.1663   26.485   6.0942   1.3903   3.7376   1.6832 2.356571 2.183197 
1 1 1   15   28   12 o   10.527   0.8797  109.299   17.154  102.733   20.424  125.020   31.605   10.053   1.0158   11.001   1.4365 -0.9477978 1.759389 
1 1 1   15   28   13 f   12.008   0.8184  139.585   18.384  126.691   21.953  169.850   33.635   11.166   0.9831   12.850   1.3088 -1.683893 1.636864 
1 1 1   15   28   14 o   17.293   0.7039  300.738   22.407  313.396   40.932  295.321   26.776   17.494   1.1699   17.093   0.7832 0.4008236 1.407874 
1 1 1   15   28   15 o   11.041   0.6732  122.469   14.608  158.187   21.894   93.815   19.610   12.489   0.8765   9.5938   1.0220 2.895226 1.346436 
1 1 1   15   28   16 o   5.2482   1.0616   30.024   11.878   22.715   18.338   35.307   15.592   4.7716   1.6150   5.7249   1.3783 -0.9533510 2.123170 
1 1 1   15   28   17 o   13.373   0.6100  181.091   16.281  192.969   23.981  170.936   22.174   13.776   0.8704   12.969   0.8549 0.8064651 1.219998 
1 1 1   15   28   18 o   11.173   0.7002  127.909   15.622  119.949   22.124  135.825   22.062   10.818   1.0226   11.529   0.9569 -0.7111788 1.400447 
1 1 1   15   28   19 o   18.789   0.5666  358.812   21.286  352.446   30.158  365.132   30.049   18.619   0.8098   18.958   0.7925 -0.3387012 1.133101 
1 1 1   15   28   20 o   5.7469   1.0874   36.868   13.251   48.362   18.097   23.583   19.457   6.6677   1.4016   4.8261   1.6629 1.841631 2.174780 
1 1 1   15   28   21 o   20.232   0.5703  418.775   22.986  381.783   32.807  454.446   32.215   19.330   0.8486   21.133   0.7622 -1.802921 1.140618 
1 1 1   15   28   22 o   10.752   0.6534  115.658   13.780  103.851   17.535  134.729   22.285   10.069   0.8707   11.435   0.9745 -1.365423 1.306796 
1 1 1   15   28   23 o   4.2435   1.1597   13.355   12.267   11.242   14.029   20.219   25.285   3.6777   1.3913   4.8092   1.8558 -1.131592 2.319443 
1 1 1   15   28   24 o   8.2276   0.9778   66.218   13.980   58.323   16.089   90.538   28.240   7.4776   1.0758   8.9775   1.6330 -1.499877 1.955505 
1 1 1   15   28   25 o   3.7081   1.1082   5.1437   13.943   10.081   16.988  -5.0487   24.408   3.7730   1.5015   3.6432   1.6302 0.1297150 2.216324 
1 1 1   15   28   26 o   3.4751   1.0472   1.4752   13.588   12.506   16.035 -26.6285   25.594   3.8394   1.4789   3.1107   1.4831 0.7286572 2.094491 
1 1 1   15   28   27 o   8.3989   1.0684   80.253   15.450   80.224   18.113   80.332   29.603   8.6999   1.0410   8.0979   1.8661 0.6020899 2.136840 
1 1 1   15   28   28 o   8.2881   1.0120   68.538   15.338   54.116   18.055  105.924   29.070   6.9044   1.3559   9.6717   1.5028 -2.767275 2.024083 
1 1 1   15   28   29 o   9.3227   1.0058   97.271   16.203   95.289   19.047  102.464   30.826   9.4586   1.0069   9.1868   1.7415 0.2717657 2.011597 
1 1 1   15   28   30 o   10.508   0.7923  107.784   14.381   96.230   16.289  148.606   30.619   9.5571   0.8522   11.459   1.3360 -1.902297 1.584661 
1 1 1   15   28   31 o   3.8387   1.1207   11.357   12.042   10.470   13.588   14.602   25.997   3.4447   1.3517   4.2328   1.7879 -0.7881167 2.241339 
1 1 1   15   28   32 f   3.3491   1.0280   5.3051   11.599   6.7187   13.345   0.9390   23.453   3.1578   1.3033   3.5404   1.5901 -0.3825815 2.056004 
1 1 1   15   29    0 o   12.669   0.5455  164.567   13.580  140.083   20.121  185.052   18.404   11.777   0.8542   13.561   0.6786 -1.783759 1.090964 
1 1 1   15   29    1 o   12.520   0.8125  158.181   20.345  158.181   20.345   0.0000   0.0000   12.520   0.8125  ?   ?       ?      ? 
1 1 1   15   29    2 o   11.067   0.8574  123.742   18.977  123.742   18.977   0.0000   0.0000   11.067   0.8574  ?   ?       ?      ? 
1 1 1   15   29    3 o   17.571   0.7491  311.250   26.327  311.250   26.327   0.0000   0.0000   17.571   0.7491  ?   ?       ?      ? 
1 1 1   15   29    4 o   5.2348   1.4515   29.124   15.726   29.124   15.726   0.0000   0.0000   5.2348   1.4515  ?   ?       ?      ? 
1 1 1   15   29    5 f   4.2342   1.1695   5.1866   14.946  -8.2483   19.032   26.805   24.142   3.1821   1.4305   5.2864   1.8506 -2.104302 2.339053 
1 1 1   15   29    6 o   12.525   0.8876  158.604   21.767  118.296   29.151  209.398   32.724   10.724   1.3591   14.327   1.1421 -3.602538 1.775263 
1 1 1   15   29    7 o   18.431   0.7760  345.671   28.588  330.721   39.638  361.878   41.271   18.016   1.1001   18.847   1.0949 -0.8311939 1.552088 
1 1 1   15   29    8 o   19.447   0.7813  384.733   30.111  318.844   41.447  458.382   43.819   17.664   1.1732   21.231   1.0320 -3.566898 1.562510 
1 1 1   15   29    9 o   4.3794   1.1526   6.2224   12.650  -2.9773   14.531   35.012   25.706   2.9400   1.2894   5.8188   1.9108 -2.878775 2.305150 
1 1 1   15   29   10 o   12.725   0.7766  159.402   18.525  149.292   22.268  182.119   33.380   12.132   0.9177   13.319   1.2531 -1.186591 1.553263 
1 1 1   15   29   11 o   10.605   0.8647  112.889   17.085  108.601   20.536  122.529   30.790   10.331   0.9939   10.879   1.4152 -0.5471582 1.729309 
1 1 1   15   29   12 o   8.9562   1.0315   85.066   16.247   85.781   19.342   83.354   29.942   9.1687   1.0548   8.7438   1.7728 0.4248590 2.062899 
1 1 1   15   29   13 o   19.514   0.7023  391.895   25.552  399.033   31.150  377.214   44.676   19.857   0.7843   19.170   1.1652 0.6869297 1.404621 
1 1 1   15   29   14 o   3.6680   1.0201   7.7490   11.314   0.3674   16.319   14.581   15.700   3.2693   1.3999   4.0667   1.4843 -0.7974668 2.040283 
1 1 1   15   29   15 o   18.509   0.5552  348.369   20.487  332.989   29.757  362.229   28.247   18.107   0.8217   18.911   0.7469 -0.8035698 1.110393 
1 1 1   15   29   16 o   4.6121   1.0872   21.684   11.698   21.267   17.764   22.003   15.544   4.6216   1.5891   4.6026   1.4842 0.1899529E-01 2.174447 
1 1 1   15   29   17 o   16.804   0.5642  284.472   18.802  341.778   27.922  236.935   25.431   18.351   0.7608   15.257   0.8334 3.094134 1.128422 
1 1 1   15   29   18 o   9.7146   0.7051   96.104   13.640  107.302   20.449   87.128   18.307   10.219   1.0005   9.2101   0.9939 1.008984 1.410259 
1 1 1   15   29   19 o   7.2729   0.9514   57.028   13.459   64.738   18.864   49.036   19.207   7.8766   1.1975   6.6693   1.4788 1.207332 1.902811 
1 1 1   15   29   20 o   12.868   0.5890  170.834   14.768  176.967   19.078  161.666   23.326   13.193   0.7230   12.542   0.9299 0.6505795 1.177922 
1 1 1   15   29   21 o   11.767   0.7560  140.837   15.611  137.625   18.091  150.204   30.896   11.613   0.7789   11.921   1.2958 -0.3087111 1.511908 
1 1 1   15   29   22 o   17.083   0.6677  302.001   19.695  302.729   22.768  299.837   39.253   17.262   0.6595   16.903   1.1611 0.3586922 1.335311 
1 1 1   15   29   23 o   4.4722   0.9394   22.053   12.116   38.657   13.973 -28.2708   24.325   5.9496   1.2153   2.9948   1.4328 2.954819 1.878831 
1 1 1   15   29   24 o   8.8753   0.8819   80.014   13.841   75.388   16.006   93.734   27.564   8.5166   0.9397   9.2340   1.4925 -0.7174120 1.763705 
1 1 1   15   29   25 o   5.6698   1.1967   32.439   14.189   20.917   17.081   58.082   25.483   4.4243   1.5562   6.9152   1.8184 -2.490927 2.393355 
1 1 1   15   29   26 o   3.6628   1.0999   2.8159   13.412  -3.7116   16.404   15.977   23.293   2.9842   1.3358   4.3414   1.7477 -1.357172 2.199725 
1 1 1   15   29   27 o   5.7396   1.2048   40.142   14.120   41.260   16.571   37.182   26.975   5.9690   1.4105   5.5102   1.9537 0.4587350 2.409659 
1 1 1   15   29   28 f   10.273   0.8592  112.682   16.358  106.812   19.577  126.258   29.774   10.010   0.9778   10.535   1.4131 -0.5245028 1.718450 
1 1 1   15   29   29 o   3.8804   1.0474   13.287   13.010   25.232   15.455 -15.7648   24.102   4.6102   1.4792   3.1505   1.4834 1.459704 2.094881 
1 1 1   15   29   30 o   3.2364   1.0324  -3.5418   11.312  -7.5626   12.671   12.245   25.108   2.4014   1.1122   4.0715   1.7397 -1.670166 2.064856 
1 1 1   15   30    0 o   15.632   0.5145  247.016   16.028  238.137   23.421  254.839   21.982   15.361   0.7623   15.904   0.6911 -0.5424776 1.028974 
1 1 1   15   30    1 o   11.284   0.6550  126.752   14.594  115.364   18.899  143.574   22.969   10.674   0.8852   11.894   0.9655 -1.219904 1.309924 
1 1 1   15   30    2 o   14.124   0.7883  201.486   22.268  201.486   22.268   0.0000   0.0000   14.124   0.7883  ?   ?       ?      ? 
1 1 1   15   30    3 o   15.700   0.7768  248.907   24.392  248.907   24.392   0.0000   0.0000   15.700   0.7768  ?   ?       ?      ? 
1 1 1   15   30    4 o   9.0311   0.9802   82.857   17.705   82.857   17.705   0.0000   0.0000   9.0311   0.9802  ?   ?       ?      ? 
1 1 1   15   30    5 o   7.8707   1.1881   67.679   18.001   62.452   27.350   71.673   23.911   7.5496   1.8303   8.1918   1.5152 -0.6421838 2.376158 
1 1 1   15   30    6 o   14.755   0.7793  222.726   22.883  249.959   32.580  196.208   32.148   15.664   1.0399   13.847   1.1609 1.817320 1.558552 
1 1 1   15   30    7 o   12.474   0.8714  159.387   21.700  153.444   29.622  166.269   31.879   12.229   1.2112   12.718   1.2533 -0.4893808 1.742875 
1 1 1   15   30    8 o   24.381   0.7707  607.612   37.450  544.117   52.395  673.934   53.549   23.056   1.1363   25.707   1.0415 -2.650753 1.541377 
1 1 1   15   30    9 o   4.3908   1.1272   17.884   12.704   23.831   14.486  -1.9251   26.437   4.7537   1.4170   4.0279   1.7534 0.7258406 2.254433 
1 1 1   15   30   10 o   21.057   0.6763  450.773   26.732  449.310   32.601  453.775   46.699   21.071   0.7736   21.043   1.1096 0.2738762E-01 1.352659 
1 1 1   15   30   11 o   12.740   0.7774  159.435   18.550  147.310   22.236  187.184   33.639   12.026   0.9245   13.455   1.2501 -1.428927 1.554807 
1 1 1   15   30   12 o   24.828   0.6721  625.548   31.594  617.666   38.780  641.106   54.483   24.677   0.7857   24.978   1.0906 -0.3012981 1.344175 
1 1 1   15   30   13 o   6.9138   1.1940   51.638   15.447   49.659   18.555   56.109   27.883   6.7707   1.4158   7.0569   1.9231 -0.2862053 2.388024 
1 1 1   15   30   14 o   18.403   0.5488  344.199   20.154  337.484   29.317  350.217   27.751   18.222   0.8044   18.583   0.7466 -0.3613243 1.097539 
1 1 1   15   30   15 o   20.788   0.5399  439.089   22.396  434.341   32.681  443.292   30.753   20.670   0.7905   20.905   0.7355 -0.2347946 1.079791 
1 1 1   15   30   16 o   8.8499   0.7558   80.589   13.353   86.682   19.594   75.307   18.245   9.1609   1.0695   8.5390   1.0683 0.6219082 1.511654 
1 1 1   15   30   17 o   5.8020   0.9275   36.558   10.478   34.671   14.161   38.842   15.576   5.6424   1.2838   5.9616   1.3390 -0.3192611 1.855036 
1 1 1   15   30   18 o   12.769   0.5435  165.918   13.810  163.901   18.577  168.410   20.647   12.693   0.7318   12.844   0.8038 -0.1508684 1.086983 
1 1 1   15   30   19 o   16.056   0.6327  262.539   18.262  259.557   21.510  270.239   34.563   15.988   0.6727   16.125   1.0717 -0.1378222 1.265315 
1 1 1   15   30   20 o   14.237   0.6592  198.089   16.827  185.186   19.558  234.858   33.016   13.479   0.7255   14.995   1.1009 -1.516230 1.318472 
1 1 1   15   30   21 o   13.965   0.7129  208.064   17.093  213.581   19.847  192.221   33.633   14.479   0.6854   13.451   1.2502 1.028519 1.425755 
1 1 1   15   30   22 o   4.0208   1.1103   8.8594   11.693   3.0689   13.549   25.749   23.141   3.0860   1.2964   4.9556   1.8030 -1.869574 2.220678 
1 1 1   15   30   23 o   12.903   0.7380  178.367   16.330  181.244   18.914  169.939   32.368   13.293   0.7115   12.514   1.2933 0.7782621 1.476030 
1 1 1   15   30   24 o   4.2113   1.1679   15.851   13.720   15.787   16.670   15.986   24.155   4.0400   1.5193   4.3826   1.7743 -0.3425689 2.335865 
1 1 1   15   30   25 o   9.5343   0.8839   91.817   16.190   71.683   19.864  131.656   27.942   8.1124   1.2243   10.956   1.2752 -2.843697 1.767726 
1 1 1   15   30   26 o   3.9009   1.0011   11.608   12.860   28.803   15.411 -27.8206   23.337   4.9551   1.4577   2.8467   1.3726 2.108431 2.002225 
1 1 1   15   30   27 o   3.5269   1.0825   3.3868   12.848   0.5189   15.164   10.685   24.191   3.0160   1.3200   4.0377   1.7160 -1.021702 2.165015 
1 1 1   15   30   28 o   3.1659   1.0163  -3.1790   12.318  -4.7505   14.350   1.2198   24.009   2.6951   1.2239   3.6366   1.6228 -0.9415162 2.032578 
1 1 1   15   30   29 o   3.1749   1.0072  -8.8314   12.262 -19.0268   14.540   16.278   22.818   2.2220   1.0743   4.1279   1.7040 -1.905895 2.014427 
1 1 1   15   31    0 o   16.236   0.5111  266.642   16.547  258.252   24.129  274.091   22.734   15.988   0.7546   16.485   0.6896 -0.4969149 1.022217 
1 1 1   15   31    1 o   17.568   0.5034  311.672   17.628  309.186   25.970  313.795   24.006   17.496   0.7422   17.640   0.6804 -0.1439648 1.006895 
1 1 1   15   31    2 o   8.2807   0.7879   70.959   12.776   74.781   16.751   65.642   19.756   8.5720   0.9771   7.9895   1.2364 0.5825524 1.575823 
1 1 1   15   31    3 o   14.990   0.7650  227.186   22.935  227.186   22.935   0.0000   0.0000   14.990   0.7650  ?   ?       ?      ? 
1 1 1   15   31    4 o   34.898   0.8209  1233.79   57.296  1233.79   57.296   0.0000   0.0000   34.898   0.8209  ?   ?       ?      ? 
1 1 1   15   31    5 o   24.812   0.7581  628.987   37.593  657.714   54.311  602.563   52.089   25.355   1.0710   24.268   1.0732 1.087458 1.516178 
1 1 1   15   31    6 o   11.217   0.9461  135.713   20.312  103.882   30.916  159.891   26.944   9.9416   1.5549   12.492   1.0784 -2.550664 1.892233 
1 1 1   15   31    7 o   5.2179   1.2850   27.232   16.468   30.053   21.910   23.569   24.968   5.3624   1.7643   5.0735   1.8687 0.2889218 2.569938 
1 1 1   15   31    8 o   8.4562   1.1338   78.746   18.356   87.521   24.226   66.916   28.128   9.1720   1.3206   7.7404   1.8434 1.431562 2.267636 
1 1 1   15   31    9 o   7.3394   1.0886   59.442   14.265   61.543   16.834   54.093   26.865   7.7359   1.0880   6.9428   1.8858 0.7931180 2.177208 
1 1 1   15   31   10 o   8.6308   1.0880   90.851   15.953  106.171   19.186   56.533   28.715   10.193   0.9412   7.0689   1.9618 3.123818 2.175902 
1 1 1   15   31   11 o   13.705   0.7593  192.624   19.505  191.230   23.749  195.514   34.192   13.698   0.8669   13.713   1.2467 -0.1503181E-01 1.518517 
1 1 1   15   31   12 o   18.895   0.6663  355.991   24.005  335.513   29.406  396.890   41.557   18.159   0.8097   19.631   1.0585 -1.472025 1.332648 
1 1 1   15   31   13 o   7.5491   1.0980   62.455   15.077   63.318   18.080   60.483   27.320   7.8094   1.1576   7.2888   1.8661 0.5205622 2.195954 
1 1 1   15   31   14 o   5.8752   0.9480   36.412   11.524   55.297   17.072   20.601   15.621   7.2846   1.1718   4.4657   1.4907 2.818883 1.896079 
1 1 1   15   31   15 o   11.314   0.7053  134.604   14.630  138.863   17.675  125.336   26.073   11.678   0.7568   10.951   1.1905 0.7272053 1.410641 
1 1 1   15   31   16 o   14.984   0.6242  229.270   17.096  227.719   20.387  232.943   31.383   14.976   0.6807   14.993   1.0466 -0.1687527E-01 1.248479 
1 1 1   15   31   17 o   7.3964   0.9260   56.522   12.401   52.750   14.811   65.368   22.681   7.1288   1.0388   7.6640   1.5333 -0.5351415 1.852021 
1 1 1   15   31   18 o   13.276   0.6235  173.699   15.511  160.526   18.606  203.715   28.086   12.541   0.7418   14.011   1.0023 -1.469891 1.246972 
1 1 1   15   31   19 o   5.1151   1.0487   31.205   11.678   37.640   13.959   16.197   21.318   5.8617   1.2299   4.3684   1.6989 1.493277 2.097350 
1 1 1   15   31   20 o   8.1832   0.9024   73.093   12.927   73.801   15.391   71.400   23.817   8.4360   0.9122   7.9304   1.5572 0.5056086 1.804738 
1 1 1   15   31   21 o   4.2776   1.0845   11.270   11.505   1.4741   13.537   36.742   21.829   2.9779   1.2751   5.5773   1.7546 -2.599397 2.168964 
1 1 1   15   31   22 o   8.1488   1.0202   83.002   13.375   91.049   15.508   59.633   26.427   9.3617   0.8283   6.9360   1.8648 2.425712 2.040445 
1 1 1   15   31   23 o   7.1252   1.0368   58.495   12.962   59.082   15.164   56.902   24.978   7.4623   1.0160   6.7880   1.8076 0.6743321 2.073594 
1 1 1   15   31   24 o   4.7278   1.1710   25.978   13.703   29.754   16.766   18.376   23.785   5.0221   1.5307   4.4335   1.7726 0.5885878 2.342059 
1 1 1   15   31   25 o   4.8274   1.1389   28.841   13.854   37.258   16.851   11.289   24.334   5.5729   1.4851   4.0819   1.7273 1.491039 2.277899 
1 1 1   15   31   26 o   5.3280   1.2055   33.891   13.558   30.745   16.070   41.660   25.257   5.0389   1.4903   5.6171   1.8954 -0.5782008 2.411090 
1 1 1   15   31   27 o   4.0498   1.1700   15.207   14.622   14.169   18.399   16.987   24.091   3.8761   1.5558   4.2235   1.7478 -0.3474255 2.339938 
1 1 1   15   32    0 o   6.4645   0.8062   44.930   9.9361   35.604   14.768   52.643   13.431   5.7457   1.3137   7.1833   0.9348 -1.437547 1.612392 
1 1 1   15   32    1 o   2.7648   0.8459  -0.8977   8.5701  -1.2175   12.670  -0.6279   11.636   2.8076   1.2180   2.7221   1.1741 0.8548880E-01 1.691749 
1 1 1   15   32    2 o   14.532   0.5998  214.116   17.224  210.554   22.598  219.053   26.607   14.406   0.7843   14.658   0.9076 -0.2522545 1.199535 
1 1 1   15   32    3 o   21.968   0.7448  489.043   32.726  489.043   32.726   0.0000   0.0000   21.968   0.7448  ?   ?       ?      ? 
1 1 1   15   32    4 o   23.147   0.7519  543.187   34.808  543.187   34.808   0.0000   0.0000   23.147   0.7519  ?   ?       ?      ? 
1 1 1   15   32    5 o   11.685   0.8720  139.653   20.229  163.003   30.774  121.885   26.844   12.534   1.2276   10.835   1.2387 1.699178 1.743963 
1 1 1   15   32    6 o   6.3211   1.2530   43.335   16.340   52.834   25.491   36.710   21.290   6.8602   1.8258   5.7820   1.7166 1.078119 2.505989 
1 1 1   15   32    7 o   3.4081   1.0769 -11.3798   15.666   4.5837   22.374 -26.7320   21.942   3.9478   1.6626   2.8684   1.3692 1.079418 2.153782 
1 1 1   15   32    8 o   27.419   0.6712  762.914   34.896  748.005   42.837  792.323   60.165   27.124   0.7897   27.714   1.0855 -0.5898895 1.342317 
1 1 1   15   32    9 o   12.848   0.7650  171.381   18.087  172.836   21.774  168.141   32.488   13.019   0.8362   12.677   1.2814 0.3419571 1.530084 
1 1 1   15   32   10 o   17.063   0.6740  292.427   21.910  278.068   26.865  320.949   37.863   16.513   0.8135   17.614   1.0748 -1.100708 1.347951 
1 1 1   15   32   11 o   6.7841   1.0362   62.606   14.652   85.658   17.609   10.729   26.416   9.1236   0.9650   4.4445   1.8340 4.679066 2.072416 
1 1 1   15   32   12 o   20.972   0.6312  450.487   23.007  449.949   26.648  452.064   45.601   21.077   0.6321   20.866   1.0927 0.2114086 1.262392 
1 1 1   15   32   13 o   8.0950   0.9366   67.436   15.164   67.436   15.164   0.0000   0.0000   8.0950   0.9366  ?   ?       ?      ? 
1 1 1   15   32   14 o   16.527   0.6552  277.221   21.656  277.221   21.656   0.0000   0.0000   16.527   0.6552  ?   ?       ?      ? 
1 1 1   15   32   15 o   6.4894   0.9667   52.327   11.721   64.056   14.281   28.119   20.516   7.8852   0.9056   5.0936   1.7083 2.791617 1.933493 
1 1 1   15   32   16 o   6.8178   0.9889   56.128   12.191   64.528   14.704   37.659   21.805   7.8995   0.9307   5.7361   1.7450 2.163403 1.977705 
1 1 1   15   32   17 o   21.286   0.5886  463.096   22.656  458.712   26.804  474.065   42.398   21.240   0.6310   21.333   0.9937 -0.9290695E-01 1.177143 
1 1 1   15   32   18 o   14.368   0.6201  206.915   16.481  196.254   19.643  232.265   30.291   13.848   0.7092   14.887   1.0174 -1.038634 1.240174 
1 1 1   15   32   19 o   12.240   0.6619  153.717   14.911  148.995   17.789  164.875   27.343   12.033   0.7392   12.448   1.0983 -0.4146967 1.323886 
1 1 1   15   32   20 o   4.6234   1.0861   22.199   11.104   18.085   13.409   31.177   19.809   4.0914   1.3810   5.1554   1.6766 -1.064032 2.172178 
1 1 1   15   32   21 o   4.6875   1.0675   25.603   11.197   28.178   13.414   19.688   20.331   4.9652   1.3258   4.4097   1.6733 0.5554824 2.134902 
1 1 1   15   32   22 o   5.8655   1.0380   41.545   11.692   44.352   13.736   34.164   22.276   6.4292   1.0683   5.3017   1.7800 1.127448 2.075981 
1 1 1   15   32   23 o   4.1857   1.0964   13.159   11.643   4.7019   13.788   34.176   21.737   3.1259   1.3102   5.2455   1.7584 -2.119577 2.192856 
1 1 1   15   32   24 o   6.5196   1.1801   53.086   15.221   52.241   19.520   54.398   24.312   6.5699   1.5163   6.4694   1.8086 0.1004243 2.360162 
1 1 1   15   32   25 o   6.9048   1.1889   59.301   15.802   54.710   19.779   67.400   26.272   6.6800   1.5153   7.1295   1.8325 -0.4495273 2.377825 
1 1 1   15   32   26 o   5.1187   1.2625   34.385   18.656   2.5069   30.350   53.743   23.651   3.9218   1.7806   6.3156   1.7903 -2.393739 2.525001 
1 1 1   15   33    0 o   5.9330   0.8662   37.750   9.9090   39.013   14.680   36.694   13.430   6.0158   1.2605   5.8502   1.1884 0.1655359 1.732346 
1 1 1   15   33    1 o   29.314   0.5274  871.974   30.845  878.292   45.318  866.520   42.103   29.398   0.7708   29.230   0.7202 0.1680279 1.054864 
1 1 1   15   33    2 o   7.7735   0.8517   64.942   12.541   70.865   16.486   56.806   19.321   8.3051   0.9925   7.2418   1.3844 1.063276 1.703453 
1 1 1   15   33    3 o   7.7029   0.7839   60.864   12.021   55.482   16.097   67.651   18.077   7.3237   1.0989   8.0822   1.1183 -0.7585511 1.567896 
1 1 1   15   33    4 o   15.439   0.7807  242.642   24.105  242.642   24.105   0.0000   0.0000   15.439   0.7807  ?   ?       ?      ? 
1 1 1   15   33    5 o   7.3505   1.1646   61.420   16.537   53.960   25.757   66.651   21.570   6.8780   1.8375   7.8230   1.4314 -0.9450769 2.329200 
1 1 1   15   33    6 o   6.3736   1.2019   42.913   16.151   67.475   25.132   25.634   21.080   7.7615   1.6687   4.9856   1.7301 2.775908 2.403705 
1 1 1   15   33    7 o   14.606   0.8301  222.426   24.219  238.107   34.797  207.692   33.729   15.117   1.1509   14.095   1.1964 1.021334 1.660171 
1 1 1   15   33    8 o   14.793   0.6587  219.153   16.964  213.287   19.546  237.066   34.155   14.498   0.6741   15.088   1.1318 -0.5898743 1.317356 
1 1 1   15   33    9 o   5.4046   1.1754   31.612   12.343   31.612   12.343   0.0000   0.0000   5.4046   1.1754  ?   ?       ?      ? 
1 1 1   15   33   10 o   13.855   0.6712  194.920   18.598  194.920   18.598   0.0000   0.0000   13.855   0.6712  ?   ?       ?      ? 
1 1 1   15   33   11 o   8.3695   0.8825   72.003   14.773   72.003   14.773   0.0000   0.0000   8.3695   0.8825  ?   ?       ?      ? 
1 1 1   15   33   12 f   4.5774   1.3312   22.904   12.919   22.904   12.919   0.0000   0.0000   4.5774   1.3312  ?   ?       ?      ? 
1 1 1   15   33   13 o   9.7402   0.7973   97.264   15.532   97.264   15.532   0.0000   0.0000   9.7402   0.7973  ?   ?       ?      ? 
1 1 1   15   33   14 o   10.315   0.7710  109.058   15.906  109.058   15.906   0.0000   0.0000   10.315   0.7710  ?   ?       ?      ? 
1 1 1   15   33   15 o   15.850   0.5853  255.563   17.304  249.461   20.890  268.903   30.886   15.637   0.6680   16.064   0.9613 -0.4277773 1.170605 
1 1 1   15   33   16 o   7.6012   0.8905   66.399   12.011   72.650   14.757   54.130   20.674   8.3596   0.8826   6.8427   1.5470 1.516938 1.781075 
1 1 1   15   33   17 o   6.3609   0.9679   44.586   11.470   41.253   14.109   51.083   19.698   6.0965   1.1999   6.6253   1.5190 -0.5288415 1.935722 
1 1 1   15   33   18 f   4.1582   1.0441   16.579   10.495   12.166   12.907   25.191   18.032   3.5993   1.3401   4.7172   1.6014 -1.117882 2.088155 
1 1 1   15   33   19 o   6.0504   0.9963   45.942   12.026   55.634   14.809   27.173   20.608   7.2328   1.0237   4.8680   1.7095 2.364801 1.992537 
1 1 1   15   33   20 o   3.2438   0.9994   2.4786   11.389   5.5491   13.262  -6.1445   22.225   3.1499   1.2996   3.3376   1.5185 -0.1876681 1.998729 
1 1 1   15   33   21 f   3.3426   0.9915   6.1716   10.769   6.7784   13.236   4.9839   18.520   3.2049   1.3075   3.4803   1.4908 -0.2753847 1.982934 
1 1 1   15   33   22 o   3.5826   1.0366   9.0901   11.175   7.0539   13.598   13.325   19.611   3.2353   1.3232   3.9299   1.5960 -0.6945839 2.073185 
1 1 1   15   33   23 o   3.8438   1.0943   12.278   13.112   5.1778   17.837   20.625   19.339   3.3983   1.4596   4.2893   1.6309 -0.8909464 2.188679 
1 1 1   15   33   24 o   4.6400   1.1593   23.298   13.828   10.948   17.725   42.500   22.101   3.6508   1.5039   5.6291   1.7646 -1.978253 2.318549 
1 1 1   15   34    0 o   8.8643   0.6119   79.569   10.785   91.354   16.257   70.305   14.414   9.4450   0.8606   8.2836   0.8700 1.161421 1.223739 
1 1 1   15   34    1 o   30.232   0.5329  929.661   32.140  948.851   47.364  913.282   43.757   30.504   0.7763   29.961   0.7302 0.5438366 1.065815 
1 1 1   15   34    2 o   7.6142   0.7950   59.856   11.973   56.929   15.653   63.982   18.586   7.4098   1.0562   7.8186   1.1886 -0.4087539 1.590092 
1 1 1   15   34    3 o   20.548   0.5814  430.818   23.506  426.419   30.564  437.186   36.776   20.460   0.7469   20.636   0.8911 -0.1767883 1.162710 
1 1 1   15   34    4 o   5.3466   0.9887   32.290   11.182   42.923   15.140   19.531   16.585   6.2904   1.2475   4.4029   1.5343 1.887462 1.977419 
1 1 1   15   34    5 o   12.614   0.8554  163.166   21.580  163.166   21.580   0.0000   0.0000   12.614   0.8554  ?   ?       ?      ? 
1 1 1   15   34    6 o   20.048   0.7717  410.492   30.942  410.492   30.942   0.0000   0.0000   20.048   0.7717  ?   ?       ?      ? 
1 1 1   15   34    7 o   9.0020   1.0248   84.172   18.450   84.172   18.450   0.0000   0.0000   9.0020   1.0248  ?   ?       ?      ? 
1 1 1   15   34    8 o   11.639   0.7116  138.092   16.565  138.092   16.565   0.0000   0.0000   11.639   0.7116  ?   ?       ?      ? 
1 1 1   15   34    9 o   3.4540   1.2585   10.880   11.280   10.880   11.280   0.0000   0.0000   3.4540   1.2585  ?   ?       ?      ? 
1 1 1   15   34   10 o   7.3790   0.8953   56.265   13.213   56.265   13.213   0.0000   0.0000   7.3790   0.8953  ?   ?       ?      ? 
1 1 1   15   34   11 o   4.7129   1.2980   24.633   12.624   24.633   12.624   0.0000   0.0000   4.7129   1.2980  ?   ?       ?      ? 
1 1 1   15   34   12 o   13.848   0.6732  195.860   18.644  195.860   18.644   0.0000   0.0000   13.848   0.6732  ?   ?       ?      ? 
1 1 1   15   34   13 o   10.667   0.7600  117.211   16.215  117.211   16.215   0.0000   0.0000   10.667   0.7600  ?   ?       ?      ? 
1 1 1   15   34   14 o   11.561   0.7270  137.613   16.811  137.613   16.811   0.0000   0.0000   11.561   0.7270  ?   ?       ?      ? 
1 1 1   15   34   15 o   8.2099   0.7870   73.444   12.346   77.174   15.633   67.263   20.125   8.5822   0.9108   7.8376   1.2838 0.7445040 1.574098 
1 1 1   15   34   16 o   7.4260   0.8393   57.216   11.885   45.058   14.967   77.966   19.553   6.3514   1.2226   8.5005   1.1501 -2.149051 1.678560 
1 1 1   15   34   17 f   7.3324   0.9001   61.275   12.053   64.305   14.945   55.637   20.385   7.7954   0.9586   6.8694   1.5236 0.9260101 1.800109 
1 1 1   15   34   18 o   6.9912   0.9442   60.544   11.945   70.912   14.823   41.344   20.171   8.1918   0.9048   5.7907   1.6575 2.401103 1.888384 
1 1 1   15   34   19 o   4.2464   1.0195   16.406   10.681   6.0998   13.347   34.763   17.813   3.1648   1.3045   5.3280   1.5671 -2.163176 2.039036 
1 1 1   15   34   20 o   8.9633   0.8374   82.003   13.831   71.564   16.259  109.339   26.310   8.1452   0.9980   9.7813   1.3449 -1.636035 1.674762 
1 1 1   15   34   21 o   11.323   0.7427  136.388   15.122  131.105   17.760  150.316   28.835   11.147   0.7966   11.500   1.2537 -0.3530836 1.485414 
1 1 1   15   34   22 o   4.3417   1.0460   23.205   11.387   28.913   14.195   12.900   19.074   4.8701   1.3892   3.8134   1.5642 1.056700 2.092056 
1 1 1   15   35    0 o   7.9960   0.7323   65.476   11.018   63.326   13.390   69.985   19.390   7.8475   0.8531   8.1445   1.1904 -0.2969151 1.464515 
1 1 1   15   35    1 o   8.9052   0.7800   94.110   11.569  112.387   14.265   58.996   19.773   10.507   0.6789   7.3038   1.4046 3.202833 1.560054 
1 1 1   15   35    2 f   12.419   0.5839  160.172   13.441  163.326   16.319  153.519   23.701   12.676   0.6437   12.162   0.9743 0.5133820 1.167789 
1 1 1   15   35    3 o   9.9347   0.6859  103.256   13.439  108.160   17.876   96.883   20.380   10.243   0.8726   9.6265   1.0585 0.6164312 1.371846 
1 1 1   15   35    4 o   8.6864   0.7248   79.259   12.439   82.750   16.612   74.803   18.767   8.9379   0.9293   8.4349   1.1125 0.5030088 1.449554 
1 1 1   15   35    5 o   10.847   0.9037  121.758   19.606  121.758   19.606   0.0000   0.0000   10.847   0.9037  ?   ?       ?      ? 
1 1 1   15   35    6 f   6.4303   1.3106   45.789   16.283   45.789   16.283   0.0000   0.0000   6.4303   1.3106  ?   ?       ?      ? 
1 1 1   15   35    7 o   5.3936   1.4407   32.992   15.835   32.992   15.835   0.0000   0.0000   5.3936   1.4407  ?   ?       ?      ? 
1 1 1   15   35    8 o   12.109   0.6712  149.864   16.256  149.864   16.256   0.0000   0.0000   12.109   0.6712  ?   ?       ?      ? 
1 1 1   15   35    9 o   14.187   0.6418  205.648   18.210  205.648   18.210   0.0000   0.0000   14.187   0.6418  ?   ?       ?      ? 
1 1 1   15   35   10 o   13.123   0.6594  176.393   17.306  176.393   17.306   0.0000   0.0000   13.123   0.6594  ?   ?       ?      ? 
1 1 1   15   35   11 o   6.2495   1.0295   41.422   12.868   41.422   12.868   0.0000   0.0000   6.2495   1.0295  ?   ?       ?      ? 
1 1 1   15   35   12 o   11.666   0.7205  140.226   16.812  140.226   16.812   0.0000   0.0000   11.666   0.7205  ?   ?       ?      ? 
1 1 1   15   35   13 o   3.0676   1.2527   5.4702   12.164   5.4702   12.164   0.0000   0.0000   3.0676   1.2527  ?   ?       ?      ? 
1 1 1   15   35   14 o   4.2676   1.3721   20.506   13.292   20.506   13.292   0.0000   0.0000   4.2676   1.3721  ?   ?       ?      ? 
1 1 1   15   35   15 o   11.838   0.7684  145.855   18.192  145.855   18.192   0.0000   0.0000   11.838   0.7684  ?   ?       ?      ? 
1 1 1   15   35   16 o   9.0201   0.7196   87.738   12.496   88.204   15.758   86.948   20.510   9.1434   0.8617   8.8967   1.1527 0.2467356 1.439177 
1 1 1   15   35   17 o   3.9675   0.9888   17.330   10.341   23.651   13.078   6.7863   16.891   4.4921   1.3481   3.4430   1.4470 1.049063 1.977647 
1 1 1   15   35   18 o   4.4153   0.9914   23.755   10.694   31.867   13.512   10.159   17.495   5.1974   1.3025   3.6332   1.4951 1.564134 1.982885 
1 1 1   15   35   19 o   9.6255   0.7377  101.557   13.472  101.241   16.680  102.151   22.848   9.7448   0.8558   9.5062   1.2017 0.2386341 1.475334 
1 1 1   15   36    0 o   12.154   0.6454  153.173   15.609  145.885   20.863  162.439   23.524   11.845   0.8807   12.463   0.9437 -0.6186304 1.290820 
1 1 1   15   36    1 f   2.8832   0.8838  -0.0393   9.0962  -1.6672   11.427   2.7770   15.029   2.5880   1.1389   3.1784   1.3518 -0.5904870 1.767612 
1 1 1   15   36    2 o   3.0305   0.8921   3.2357   9.2544   8.7343   11.819  -5.4794   14.879   3.2856   1.2685   2.7754   1.2547 0.5101469 1.784198 
1 1 1   15   36    3 o   14.721   0.6037  224.653   17.670  219.210   23.624  231.564   26.621   14.546   0.8121   14.895   0.8936 -0.3496552 1.207464 
1 1 1   15   36    4 o   3.6540   0.9872   10.822   10.436   17.923   14.592   3.3852   14.932   4.1164   1.4389   3.1916   1.3519 0.9248111 1.974347 
1 1 1   15   36    5 o   13.450   1.2147  196.077   32.676  196.077   32.676   0.0000   0.0000   13.450   1.2147  ?   ?       ?      ? 
1 1 1   15   36    6 o   3.4948   1.4393   7.2261   16.229   7.2261   16.229   0.0000   0.0000   3.4948   1.4393  ?   ?       ?      ? 
1 1 1   15   36    7 f   9.1078   1.1337   89.164   20.651   89.164   20.651   0.0000   0.0000   9.1078   1.1337  ?   ?       ?      ? 
1 1 1   15   36    8 o   5.1949   1.4007   31.184   14.886   31.184   14.886   0.0000   0.0000   5.1949   1.4007  ?   ?       ?      ? 
1 1 1   15   36    9 o   17.398   0.6871  311.460   23.908  311.460   23.908   0.0000   0.0000   17.398   0.6871  ?   ?       ?      ? 
1 1 1   15   36   10 f   5.8229   1.1306   37.647   12.692   37.647   12.692   0.0000   0.0000   5.8229   1.1306  ?   ?       ?      ? 
1 1 1   15   36   11 o   2.8079   1.1834   2.7946   11.348   2.7946   11.348   0.0000   0.0000   2.8079   1.1834  ?   ?       ?      ? 
1 1 1   15   36   12 o   2.3417   1.0705  -5.5410   11.209  -5.5410   11.209   0.0000   0.0000   2.3417   1.0705  ?   ?       ?      ? 
1 1 1   15   36   13 o   3.1662   1.2458   8.1016   11.573   8.1016   11.573   0.0000   0.0000   3.1662   1.2458  ?   ?       ?      ? 
1 1 1   15   36   14 o   10.220   0.8174  109.911   16.708  109.911   16.708   0.0000   0.0000   10.220   0.8174  ?   ?       ?      ? 
1 1 1   15   36   15 o   11.637   0.7653  142.038   17.811  142.038   17.811   0.0000   0.0000   11.637   0.7653  ?   ?       ?      ? 
1 1 1   15   36   16 o   3.5600   1.3411   12.924   13.002   12.924   13.002   0.0000   0.0000   3.5600   1.3411  ?   ?       ?      ? 
1 1 1   15   37    0 o   4.9810   1.0231   29.227   10.819   32.079   13.913   24.866   17.207   5.2943   1.3189   4.6676   1.5645 0.6267452 2.046211 
1 1 1   15   37    1 o   6.4379   0.9073   49.678   11.014   59.995   14.120   33.650   17.600   7.5459   0.9356   5.3299   1.5549 2.216052 1.814656 
1 1 1   15   37    2 o   7.4582   0.8099   58.237   11.503   43.557   14.795   80.668   18.289   6.2285   1.2313   8.6880   1.0525 -2.459495 1.619892 
1 1 1   15   37    3 o   12.543   0.6454  165.263   16.170  154.449   22.362  177.115   23.409   12.106   0.9236   12.980   0.9018 -0.8733768 1.290802 
1 1 1   15   37    4 o   4.4330   1.0563   22.230   11.082   22.153   16.164   22.298   15.222   4.4338   1.5162   4.4322   1.4711 0.1572132E-02 2.112586 
1 1 1   15   37    5 o   3.4463   1.4218   7.3854   15.874   7.3854   15.874   0.0000   0.0000   3.4463   1.4218  ?   ?       ?      ? 
1 1 1   15   37    6 o   9.2219   1.0696   91.782   19.728   91.782   19.728   0.0000   0.0000   9.2219   1.0696  ?   ?       ?      ? 
1 1 1   15   37    7 o   12.387   0.9634  163.668   23.866  163.668   23.866   0.0000   0.0000   12.387   0.9634  ?   ?       ?      ? 
1 1 1   15   37    8 o   9.1997   0.9216   89.986   16.956   89.986   16.956   0.0000   0.0000   9.1997   0.9216  ?   ?       ?      ? 
1 1 1   15   37    9 o   9.2860   0.9100   91.685   16.900   91.685   16.900   0.0000   0.0000   9.2860   0.9100  ?   ?       ?      ? 
1 1 1   15   37   10 o   13.597   0.7703  193.499   20.946  193.499   20.946   0.0000   0.0000   13.597   0.7703  ?   ?       ?      ? 
1 1 1   15   37   11 o   8.5630   0.9826   79.160   16.827   79.160   16.827   0.0000   0.0000   8.5630   0.9826  ?   ?       ?      ? 
1 1 1   15   37   12 o   4.8159   1.4496   28.360   15.105   28.360   15.105   0.0000   0.0000   4.8159   1.4496  ?   ?       ?      ? 
1 1 1   15   37   13 o   7.5575   1.0856   63.274   16.410   63.274   16.410   0.0000   0.0000   7.5575   1.0856  ?   ?       ?      ? 
1 1 1   15   38    0 o   8.9921   0.7052   88.182   11.983   91.213   14.920   82.673   20.114   9.3259   0.7999   8.6583   1.1616 0.6675768 1.410352 
1 1 1   15   38    1 o   8.1277   0.7375   70.875   11.504   69.099   14.338   74.084   19.275   8.0722   0.8881   8.1833   1.1777 -0.1110802 1.475029 
1 1 1   15   38    2 o   11.778   0.6409  155.266   13.840  172.354   17.196  123.845   23.318   12.909   0.6661   10.646   1.0951 2.262796 1.281788 
1 1 1   15   38    3 o   11.632   0.6718  145.694   15.511  155.186   21.208  134.779   22.743   12.099   0.8765   11.165   1.0185 0.9339085 1.343683 
1 1 1   15   38    4 o   6.5641   0.9716   50.906   12.345   47.314   17.649   54.347   17.273   6.2858   1.4354   6.8423   1.3099 -0.5564384 1.943249 
1 1 1   15   38    5 o   7.9408   0.8223   71.167   12.577   80.457   17.453   61.132   18.139   8.6153   1.0129   7.2664   1.2957 1.348917 1.644617 
1 1 1   15   38    6 o   6.1657   1.4057   45.644   16.950   45.644   16.950   0.0000   0.0000   6.1657   1.4057  ?   ?       ?      ? 
1 1 1   15   38    7 f   7.3196   1.4955   65.417   21.154   65.417   21.154   0.0000   0.0000   7.3196   1.4955  ?   ?       ?      ? 
1 1 1   15   38    8 o   3.0408   1.3380   1.0100   15.765   1.0100   15.765   0.0000   0.0000   3.0408   1.3380  ?   ?       ?      ? 
1 1 1   15   38    9 o   4.4982   1.4803   24.748   15.424   24.748   15.424   0.0000   0.0000   4.4982   1.4803  ?   ?       ?      ? 
1 1 1   15   39    0 o   13.793   0.5937  205.242   15.214  210.594   18.587  194.378   26.482   14.235   0.6529   13.350   0.9918 0.8848715 1.187413 
1 1 1   16    0    0 o   21.574   0.9848  468.689   42.292  468.689   42.292   0.0000   0.0000   21.574   0.9848   21.574   0.9848 -0.000000 0.000000 
1 1 1   16    0    1 f   17.356   1.0129  304.535   34.887  304.535   34.887   0.0000   0.0000   17.356   1.0129   17.356   1.0129 -0.000000 0.000000 
1 1 1   16    0    2 o   12.962   1.1234  171.928   28.621  171.928   28.621   0.0000   0.0000   12.962   1.1234   12.962   1.1234 -0.000000 0.000000 
1 1 1   16    0    3 o   37.665   1.1592  1424.09   87.134  1424.09   87.134   0.0000   0.0000   37.665   1.1592   37.665   1.1592 -0.000000 0.000000 
1 1 1   16    0    4 o   4.1823   2.0603   25.799   20.602   25.799   20.602   0.0000   0.0000   4.1823   2.0603   4.1823   2.0603 -0.000000 0.000000 
1 1 1   16    0    5 o   4.4589   1.9842   28.737   18.740   0.0000   0.0000   28.737   18.740   4.4589   1.9842   4.4589   1.9842 -0.000000 0.000000 
1 1 1   16    0    6 o   8.7280   1.4221   82.084   22.846   0.0000   0.0000   82.084   22.846   8.7280   1.4221   8.7280   1.4221 -0.000000 0.000000 
1 1 1   16    0    7 o   18.606   1.0482  349.746   38.721   0.0000   0.0000  349.746   38.721   18.606   1.0482   18.606   1.0482 -0.000000 0.000000 
1 1 1   16    0    8 o   64.317   1.6246  4153.57  208.679   0.0000   0.0000  4153.57  208.679   64.317   1.6246   64.317   1.6246 -0.000000 0.000000 
1 1 1   16    0    9 o   16.729   1.0746  283.583   35.614   0.0000   0.0000  283.583   35.614   16.729   1.0746   16.729   1.0746 -0.000000 0.000000 
1 1 1   16    0   10 o   3.1389   1.9413   7.0182   24.089   0.0000   0.0000   7.0182   24.089   3.1389   1.9413   3.1389   1.9413 -0.000000 0.000000 
1 1 1   16    0   11 o   18.675   1.1487  353.088   42.531   0.0000   0.0000  353.088   42.531   18.675   1.1487   18.675   1.1487 -0.000000 0.000000 
1 1 1   16    0   12 o   57.662   1.0668  3340.03  122.687  3135.96  172.648  3548.20  174.375   55.873   1.5477   59.452   1.4685 -0.000000 0.000000 
1 1 1   16    0   13 f   79.477   1.3507  6353.48  214.294  6089.79  302.300  6619.82  303.820   77.808   1.9453   81.146   1.8743 -0.000000 0.000000 
1 1 1   16    0   14 o   59.383   1.0902  3542.71  129.257  3459.77  182.292  3626.57  183.305   58.680   1.5557   60.086   1.5276 -0.000000 0.000000 
1 1 1   16    0   15 o   18.334   0.8238  340.752   29.918  341.883   41.843  339.569   42.794   18.369   1.1493   18.299   1.1806 -0.000000 0.000000 
1 1 1   16    0   16 o   52.286   1.0072  2747.17  105.110  2649.49  148.098  2846.30  149.204   51.344   1.4448   53.228   1.4038 -0.000000 0.000000 
1 1 1   16    0   17 o   14.734   0.8740  221.631   25.305  213.527   34.723  230.811   36.954   14.445   1.2220   15.023   1.2499 -0.000000 0.000000 
1 1 1   16    0   18 o   52.602   1.0142  2784.18  106.422  2638.08  149.812  2933.00  151.206   51.199   1.4658   54.006   1.4020 -0.000000 0.000000 
1 1 1   16    0   19 o   34.610   0.8352  1205.56   57.651  1218.36   81.173  1192.53   81.892   34.799   1.1693   34.422   1.1928 -0.000000 0.000000 
1 1 1   16    0   20 o   13.817   0.9085  196.567   24.595  199.574   34.502  193.460   35.070   13.934   1.2618   13.700   1.3073 -0.000000 0.000000 
1 1 1   16    0   21 o   21.954   0.7865  487.221   34.330  481.504   48.409  493.004   48.692   21.822   1.1158   22.085   1.1087 -0.000000 0.000000 
1 1 1   16    0   22 o   17.352   0.8215  306.512   28.165  285.088   39.648  328.336   40.016   16.722   1.1997   17.983   1.1227 -0.000000 0.000000 
1 1 1   16    0   23 o   12.967   0.9236  174.148   23.388  175.601   32.798  172.644   33.360   13.030   1.2874   12.904   1.3246 -0.000000 0.000000 
1 1 1   16    0   24 o   3.8920   1.5406   19.125   18.654   8.8636   26.091   29.856   26.680   3.3036   2.0327   4.4803   2.3155 -0.000000 0.000000 
1 1 1   16    0   25 o   21.786   0.7860  480.635   34.015  456.406   47.920  505.240   48.290   21.223   1.1364   22.350   1.0862 -0.000000 0.000000 
1 1 1   16    0   26 o   11.870   1.4606  148.354   33.267   0.0000   0.0000  148.354   33.267   11.870   1.4606   11.870   1.4606 -0.000000 0.000000 
1 1 1   16    0   27 o   2.7060   1.2500  -2.5591   16.629  -0.8579   23.298  -4.3259   23.742   2.7542   1.7849   2.6578   1.7504 -0.000000 0.000000 
1 1 1   16    0   28 o   10.287   1.2723  121.884   21.816  156.743   30.052   83.045   31.721   12.287   1.2528   8.2869   2.2149 -0.000000 0.000000 
1 1 1   16    0   29 o   3.4523   1.4343   9.8056   17.777   26.370   26.140  -4.4473   24.247   4.2261   2.2609   2.6785   1.7656 -0.000000 0.000000 
1 1 1   16    0   30 o   2.1832   1.0749 -21.9191   16.605 -28.2906   22.585 -14.4235   24.496   1.9667   1.3922   2.3997   1.6381 -0.000000 0.000000 
1 1 1   16    0   31 o   3.5312   1.4490   13.825   17.505   2.7952   24.854   24.683   24.658   2.9720   1.8939   4.0904   2.1935 -0.000000 0.000000 
1 1 1   16    0   32 o   9.7122   1.8124  105.103   31.610  105.103   31.610   0.0000   0.0000   9.7122   1.8124   9.7122   1.8124 -0.000000 0.000000 
1 1 1   16    0   33 o   6.5141   2.3259   57.285   27.657   57.285   27.657   0.0000   0.0000   6.5141   2.3259   6.5141   2.3259 -0.000000 0.000000 
1 1 1   16    0   34 o   13.527   1.3141  190.268   34.781  190.268   34.781   0.0000   0.0000   13.527   1.3141   13.527   1.3141 -0.000000 0.000000 
1 1 1   16    0   35 o   6.9731   2.2538   63.245   27.774   0.0000   0.0000   63.245   27.774   6.9731   2.2538   6.9731   2.2538 -0.000000 0.000000 
1 1 1   16    0   36 o   10.160   1.6285  112.917   30.542   0.0000   0.0000  112.917   30.542   10.160   1.6285   10.160   1.6285 -0.000000 0.000000 
1 1 1   16    0   37 o   3.4020   2.0430   13.108   25.023   0.0000   0.0000   13.108   25.023   3.4020   2.0430   3.4020   2.0430 -0.000000 0.000000 
1 1 1   16    0   38 o   10.198   1.2451  118.890   21.821   88.541   31.242  147.798   30.492   8.5769   2.1029   11.820   1.3336 -0.000000 0.000000 
1 1 1   16    0   39 o   14.524   0.9178  221.045   25.996  194.207   36.439  248.865   37.099   13.565   1.3755   15.483   1.2153 -0.000000 0.000000 
1 1 1   16    0   40 o   3.4618   1.4526   13.341   18.265   24.533   25.517   1.5815   26.156   3.9913   2.2004   2.9324   1.8970 -0.000000 0.000000 
1 1 1   16    0   41 o   14.976   0.8805  234.625   25.912  241.445   37.925  228.655   35.486   15.170   1.2705   14.782   1.2194 -0.000000 0.000000 
1 1 1   16    0   42 o   7.7740   1.4505   75.897   19.735   99.537   29.285   56.231   26.710   9.2855   1.7614   6.2626   2.3050 -0.000000 0.000000 
1 1 1   16    0   43 o   3.0187   1.2580  -5.4043   16.426 -41.2545   23.205   30.604   23.256   1.7533   1.2676   4.2840   2.1735 -0.000000 0.000000 
1 1 1   16    0   44 o   1.9579   0.9756 -26.8489   15.105 -48.6043   21.469  -5.5195   21.258   1.5535   1.1347   2.3623   1.5873 -0.000000 0.000000 
1 1 1   16    0   45 o   2.9011   1.2971   7.8325   16.105   4.8865   24.648   10.028   21.275   2.8617   1.8476   2.9404   1.8211 -0.000000 0.000000 
1 1 1   16    0   46 o   4.1083   1.5797   28.225   18.581   17.406   24.169   43.859   29.054   3.3467   2.0088   4.8698   2.4386 -0.000000 0.000000 
1 1 1   16    1    0 o   33.884   0.7666  1150.41   51.931  1110.33   73.366  1190.66   73.517   33.292   1.1019   34.477   1.0662 -1.185127 1.533245 
1 1 1   16    1    1 o   49.076   0.9358  2415.84   91.792  2321.73  129.972  2509.50  129.656   48.120   1.3505   50.033   1.2957 -1.913338 1.871557 
1 1 1   16    1    2 o   78.082   1.3146  6127.89  205.278  6072.84  290.521  6182.77  290.095   77.729   1.8688   78.434   1.8493 -0.7045593 2.629126 
1 1 1   16    1    3 o   38.569   0.8295  1490.61   63.977  1512.81   90.433  1468.37   90.520   38.857   1.1637   38.280   1.1823 0.5762138 1.658934 
1 1 1   16    1    4 o   13.580   0.7555  185.132   20.430  164.345   28.773  206.269   29.014   12.808   1.1232   14.352   1.0108 -1.543392 1.511081 
1 1 1   16    1    5 o   13.455   0.7614  181.685   20.428  197.695   28.883  165.660   28.896   14.050   1.0279   12.860   1.1235 1.190470 1.522770 
1 1 1   16    1    6 o   49.657   0.9652  2472.58   95.833  2411.70  135.366  2533.75  135.691   49.042   1.3801   50.271   1.3496 -1.228642 1.930302 
1 1 1   16    1    7 o   72.162   1.2502  5233.37  180.385  5365.88  255.050  5100.75  255.155   73.081   1.7450   71.244   1.7907 1.837158 2.500329 
1 1 1   16    1    8 o   4.8131   1.0547   17.699   13.427   41.731   19.023  -6.1590   18.954   6.3221   1.5226   3.3042   1.4599 3.017906 2.109402 
1 1 1   16    1    9 o   13.570   0.7864  184.936   21.255  165.051   29.951  205.114   30.170   12.832   1.1670   14.308   1.0543 -1.475943 1.572730 
1 1 1   16    1   10 o   20.081   0.7866  404.157   31.587  396.081   44.627  412.263   44.714   19.880   1.1224   20.283   1.1023 -0.4028244 1.573148 
1 1 1   16    1   11 o   62.525   1.1291  3926.72  141.181  3878.18  199.639  3975.29  199.681   62.137   1.6065   62.913   1.5870 -0.7765579 2.258124 
1 1 1   16    1   12 o   39.678   0.6116  1576.60   48.530  1569.38   68.727  1583.78   68.537   39.587   0.8681   39.769   0.8617 -0.1816673 1.223123 
1 1 1   16    1   13 o   50.395   0.6913  2545.51   69.653  2625.46   98.486  2465.50   98.523   51.189   0.9620   49.602   0.9931 1.587105 1.382667 
1 1 1   16    1   14 o   41.874   0.6287  1756.50   52.652  1786.30   74.653  1727.01   74.270   42.228   0.8839   41.521   0.8944 0.7076492 1.257474 
1 1 1   16    1   15 o   36.654   0.5984  1345.98   43.864  1365.66   61.999  1326.26   62.067   36.923   0.8396   36.386   0.8529 0.5375061 1.196789 
1 1 1   16    1   16 o   19.481   0.5664  380.146   22.067  378.411   31.178  381.887   31.237   19.437   0.8020   19.526   0.7999 -0.8913994E-01 1.132736 
1 1 1   16    1   17 o   39.240   0.6149  1543.17   48.252  1559.40   68.217  1526.91   68.261   39.447   0.8647   39.033   0.8744 0.4140282 1.229715 
1 1 1   16    1   18 f   28.879   0.5642  836.071   32.581  816.005   46.031  856.216   46.121   28.531   0.8067   29.228   0.7890 -0.6960621 1.128375 
1 1 1   16    1   19 f   51.737   0.7060  2687.52   73.055  2677.03  103.323  2698.00  103.308   51.636   1.0005   51.838   0.9964 -0.2026443 1.412057 
1 1 1   16    1   20 o   24.809   0.5538  617.267   27.473  632.687   38.895  601.914   38.810   25.119   0.7742   24.499   0.7921 0.6200485 1.107607 
1 1 1   16    1   21 o   14.913   0.6012  223.288   17.926  228.237   25.308  218.305   25.395   15.079   0.8392   14.746   0.8611 0.3332195 1.202355 
1 1 1   16    1   22 o   20.386   0.5541  417.098   22.589  413.110   31.865  421.127   32.027   20.288   0.7853   20.484   0.7818 -0.1962433 1.108122 
1 1 1   16    1   23 o   18.103   0.5731  328.984   20.746  336.694   29.758  321.693   28.936   18.309   0.8127   17.897   0.8084 0.4120979 1.146289 
1 1 1   16    1   24 o   10.218   0.7275  105.104   14.864  104.097   20.795  106.157   21.254   10.168   1.0226   10.267   1.0350 -0.9921455E-01 1.454993 
1 1 1   16    1   25 o   14.258   0.7538  205.814   20.289  207.464   24.939  202.585   34.888   14.363   0.8682   14.153   1.2325 0.2103252 1.507617 
1 1 1   16    1   26 f   10.746   0.7020  116.377   15.077  122.646   21.572  110.389   21.080   11.030   0.9778   10.462   1.0075 0.5682364 1.403984 
1 1 1   16    1   27 o   3.8688   1.0575   8.9490   11.935   15.906   16.804   1.8667   16.955   4.2862   1.5396   3.4513   1.4501 0.8349748 2.114989 
1 1 1   16    1   28 o   32.945   0.5790  1092.73   38.149  1078.47   54.051  1106.89   53.852   32.729   0.8257   33.161   0.8120 -0.4320641 1.158067 
1 1 1   16    1   29 o   3.6682   0.9770   1.1567   11.957 -22.7947   17.290   23.113   16.554   2.5450   1.2150   4.7914   1.5303 -2.246413 1.953942 
1 1 1   16    1   30 o   11.521   0.7009  134.302   16.023  113.225   22.283  156.870   23.057   10.576   1.0534   12.466   0.9248 -1.889902 1.401762 
1 1 1   16    1   31 o   10.498   0.7236  111.564   15.183  109.649   21.724  113.394   21.230   10.407   1.0437   10.588   1.0025 -0.1812429 1.447196 
1 1 1   16    1   32 o   16.692   0.8493  283.647   28.151  241.190   39.170  329.003   40.485   15.382   1.2733   18.003   1.1244 -2.620957 1.698681 
1 1 1   16    1   33 o   21.573   0.7939  473.209   34.253  480.752   48.463  465.681   48.419   21.748   1.1142   21.399   1.1313 0.3489590 1.587877 
1 1 1   16    1   34 o   4.8799   1.2951   16.168   18.178   32.778   25.687  -0.4945   25.729   5.7024   1.9115   4.0574   1.7479 1.645021 2.590200 
1 1 1   16    1   35 o   23.638   0.7933  569.621   37.490  548.450   52.444  591.746   53.612   23.185   1.1310   24.091   1.1127 -0.9054375 1.586587 
1 1 1   16    1   36 o   5.3046   1.3253   21.983   18.895   2.4681   25.626   45.230   27.969   4.1450   1.7640   6.4642   1.9784 -2.319111 2.650618 
1 1 1   16    1   37 o   12.147   0.9873  153.526   23.976  158.288   33.885  148.752   33.930   12.343   1.3726   11.950   1.4196 0.3931770 1.974681 
1 1 1   16    1   38 o   12.280   0.6799  154.388   16.621  136.353   23.290  173.109   23.729   11.534   1.0096   13.026   0.9108 -1.491432 1.359735 
1 1 1   16    1   39 o   11.915   0.6980  146.627   16.485  124.882   23.342  168.263   23.284   11.005   1.0605   12.826   0.9077 -1.821157 1.395941 
1 1 1   16    1   40 o   6.6441   1.0465   48.978   13.556   52.574   18.893   45.161   19.463   6.9248   1.4120   6.3634   1.5448 0.5613866 2.092915 
1 1 1   16    1   41 o   3.1950   0.9814  -3.3045   12.164 -14.0306   17.253   7.2967   17.153   2.7437   1.2799   3.6464   1.4881 -0.9027345 1.962775 
1 1 1   16    1   42 o   3.6724   1.0090   5.0494   12.052 -12.2769   17.041   22.390   17.048   2.7644   1.2837   4.5804   1.5571 -1.816020 2.018031 
1 1 1   16    1   43 o   3.9077   1.0249   10.787   11.994   26.695   16.904  -5.3400   17.020   4.8340   1.5466   2.9814   1.3454 1.852613 2.049899 
1 1 1   16    1   44 o   2.0072   0.7019 -30.5553   10.330 -34.5522   14.320 -26.2194   14.915   1.8903   0.9424   2.1240   1.0404 -0.2336886 1.403775 
1 1 1   16    1   45 o   6.1972   1.0182   47.774   13.278   65.267   17.783   25.738   19.959   7.7110   1.1531   4.6834   1.6784 3.027538 2.036379 
1 1 1   16    1   46 o   3.4490   1.0203   4.0759   12.608  -9.3886   17.714   17.899   17.948   2.8145   1.3075   4.0835   1.5667 -1.268999 2.040670 
1 1 1   16    2    0 f   25.398   0.7107  646.010   36.099  645.286   50.975  646.739   51.129   25.384   1.0041   25.412   1.0060 -0.2849197E-01 1.421356 
1 1 1   16    2    1 o   84.681   1.4029  7212.39  237.592  7201.35  336.411  7223.38  335.602   84.615   1.9879   84.746   1.9800 -0.1312332 2.805761 
1 1 1   16    2    2 o   70.345   1.2081  4969.55  169.964  5003.36  240.758  4935.96  239.975   70.585   1.7055   70.106   1.7115 0.4780426 2.416161 
1 1 1   16    2    3 o   91.459   1.5028  8419.68  274.871  8284.32  388.622  8555.19  388.831   90.719   2.1419   92.200   2.1086 -1.480522 3.005671 
1 1 1   16    2    4 o   51.850   0.9755  2695.84  101.146  2735.21  142.911  2656.33  143.174   52.231   1.3681   51.470   1.3909 0.7608795 1.950926 
1 1 1   16    2    5 o   38.573   1.1926  1490.87   92.004  1490.87   92.004   0.0000   0.0000   38.573   1.1926  ?   ?       ?      ? 
1 1 1   16    2    6 o   29.312   0.7690  861.474   44.999  799.017   63.474  924.582   63.804   28.241   1.1238   30.383   1.0500 -2.141628 1.538001 
1 1 1   16    2    7 o   81.913   1.3824  6750.09  226.465  6786.82  320.139  6713.31  320.402   82.138   1.9488   81.689   1.9611 0.4491501 2.764735 
1 1 1   16    2    8 o   28.500   0.7658  813.875   43.647  798.788   61.642  829.043   61.810   28.235   1.0916   28.765   1.0744 -0.5306339 1.531624 
1 1 1   16    2    9 o   26.406   0.7587  699.956   39.959  758.683   56.489  641.138   56.532   27.519   1.0264   25.293   1.1175 2.225756 1.517335 
1 1 1   16    2   10 o   31.581   0.8117  999.551   51.246  957.507   72.021  1042.67   72.932   30.907   1.1651   32.254   1.1306 -1.347370 1.623489 
1 1 1   16    2   11 o   53.926   1.0249  2919.67  110.480  3024.13  156.211  2815.12  156.273   54.895   1.4228   52.957   1.4755 1.938004 2.049721 
1 1 1   16    2   12 o   12.272   0.6126  150.825   15.034  148.193   21.269  153.453   21.254   12.164   0.8742   12.379   0.8585 -0.2143383 1.225268 
1 1 1   16    2   13 o   24.186   0.5409  585.956   26.146  608.734   36.937  563.081   37.016   24.658   0.7490   23.714   0.7805 0.9438667 1.081725 
1 1 1   16    2   14 o   29.896   0.5614  894.890   33.562  917.248   47.733  873.029   47.198   30.265   0.7886   29.526   0.7993 0.7390900 1.122808 
1 1 1   16    2   15 o   34.945   0.5905  1223.81   41.239  1279.81   58.373  1168.00   58.268   35.745   0.8165   34.145   0.8532 1.599766 1.180977 
1 1 1   16    2   16 o   12.137   0.7036  150.926   16.488  196.813   23.386  105.575   23.249   14.016   0.8342   10.258   1.1332 3.758427 1.407173 
1 1 1   16    2   17 o   17.360   0.5820  301.951   20.205  299.132   28.526  304.789   28.623   17.278   0.8255   17.441   0.8206 -0.1628075 1.163965 
1 1 1   16    2   18 o   39.675   0.6183  1578.69   49.061  1550.94   69.253  1606.64   69.512   39.325   0.8805   40.026   0.8683 -0.7014465 1.236666 
1 1 1   16    2   19 o   25.654   0.5592  659.834   28.691  664.372   40.546  655.283   40.604   25.743   0.7875   25.566   0.7941 0.1772366 1.118397 
1 1 1   16    2   20 o   23.447   0.5525  551.343   25.907  540.466   36.611  562.252   36.666   23.214   0.7885   23.679   0.7742 -0.4644890 1.105098 
1 1 1   16    2   21 o   15.697   0.5913  247.572   18.534  231.238   26.182  263.979   26.240   15.176   0.8626   16.219   0.8090 -1.042747 1.182608 
1 1 1   16    2   22 o   11.708   0.6678  137.888   15.621  129.916   22.014  145.972   22.169   11.366   0.9684   12.051   0.9198 -0.6852245 1.335607 
1 1 1   16    2   23 o   20.581   0.5531  425.363   22.765  431.960   32.130  418.713   32.260   20.742   0.7745   20.420   0.7899 0.3221607 1.106269 
1 1 1   16    2   24 o   13.424   0.6221  181.184   16.696  187.004   23.603  175.355   23.621   13.641   0.8651   13.207   0.8942 0.4339218 1.244242 
1 1 1   16    2   25 o   15.011   0.5926  226.530   17.791  229.862   25.182  223.210   25.137   15.121   0.8327   14.900   0.8435 0.2214327 1.185289 
1 1 1   16    2   26 o   11.929   0.6614  143.326   15.773  149.153   22.446  137.641   22.170   12.170   0.9222   11.688   0.9484 0.4814672 1.322844 
1 1 1   16    2   27 o   17.790   0.5702  318.177   20.248  293.134   28.394  344.091   28.883   17.074   0.8315   18.505   0.7804 -1.430660 1.140361 
1 1 1   16    2   28 o   11.553   0.6908  134.936   15.941  139.973   22.275  129.648   22.824   11.778   0.9456   11.329   1.0073 0.4495249 1.381617 
1 1 1   16    2   29 o   10.383   0.7186  108.856   14.908  102.389   20.735  115.775   21.448   10.063   1.0303   10.704   1.0019 -0.6408043 1.437115 
1 1 1   16    2   30 o   15.976   0.5900  257.131   18.839  270.536   26.886  244.202   26.404   16.387   0.8203   15.565   0.8482 0.8219299 1.179978 
1 1 1   16    2   31 o   25.950   0.6993  695.551   33.891  724.633   41.631  638.404   58.357   26.827   0.7759   25.073   1.1637 1.753521 1.398674 
1 1 1   16    2   32 o   5.4501   1.3042   25.542   18.922  -0.0000   27.858   47.419   25.783   4.2510   1.8249   6.6492   1.8638 -2.398193 2.608449 
1 1 1   16    2   33 f   13.283   0.9123  180.487   24.192  193.706   34.330  167.447   34.096   13.777   1.2460   12.790   1.3329 0.9864082 1.824557 
1 1 1   16    2   34 f   10.065   1.5157  104.702   30.511   0.0000   0.0000  104.702   30.511  ?   ?    10.065   1.5157      ?      ? 
1 1 1   16    2   35 o   5.2787   1.3386   24.655   18.401   14.022   25.733   35.780   26.322   4.6729   1.8517   5.8844   1.9337 -1.211529 2.677247 
1 1 1   16    2   36 o   22.450   0.7952  515.205   35.690  534.012   50.873  496.976   50.084   22.858   1.1128   22.041   1.1361 0.8169708 1.590311 
1 1 1   16    2   37 o   3.1134   1.0079 -14.3133   14.621  -1.1553   17.742 -42.1591   25.810   3.3321   1.4435   2.8948   1.4071 0.4373477 2.015779 
1 1 1   16    2   38 o   5.7138   1.1074   35.787   13.482   23.871   19.336   47.061   18.808   4.8573   1.6583   6.5702   1.4683 -1.712831 2.214888 
1 1 1   16    2   39 o   10.718   0.7329  118.621   15.556   98.525   21.699  139.870   22.312   9.7582   1.1118   11.678   0.9553 -1.919874 1.465871 
1 1 1   16    2   40 o   8.8782   0.8446   82.938   14.882   92.595   20.806   72.821   21.294   9.4397   1.1020   8.3167   1.2802 1.123015 1.689217 
1 1 1   16    2   41 o   9.7089   0.7610   98.865   14.658  111.048   20.525   86.183   20.941   10.353   0.9912   9.0646   1.1551 1.288655 1.522098 
1 1 1   16    2   42 o   6.0169   1.0635   41.150   12.763   41.372   17.864   40.919   18.240   6.0392   1.4886   5.9945   1.5194 0.4472303E-01 2.127065 
1 1 1   16    2   43 o   7.2635   0.9330   58.903   13.073   74.134   18.806   44.660   18.186   8.3206   1.1301   6.2064   1.4850 2.114135 1.866077 
1 1 1   16    2   44 o   10.668   0.6873  120.307   14.659  115.923   20.484  124.909   20.987   10.465   0.9787   10.871   0.9653 -0.4062061 1.374655 
1 1 1   16    2   45 o   5.0987   1.0451   27.659   13.063   6.0998   17.596   54.126   19.497   3.4671   1.4680   6.7303   1.4880 -3.263183 2.090276 
1 1 1   16    2   46 o   3.6386   1.0442   10.080   12.234   2.0465   17.456   17.836   17.152   3.2250   1.4138   4.0522   1.5371 -0.8271840 2.088380 
1 1 1   16    3    0 o   52.041   0.9656  2715.78  100.501  2697.11  142.369  2734.33  141.892   51.862   1.3726   52.220   1.3586 -0.3580780 1.931260 
1 1 1   16    3    1 o   51.463   0.9624  2655.76   99.051  2643.81  140.582  2667.53  139.582   51.348   1.3689   51.579   1.3531 -0.2314224 1.924779 
1 1 1   16    3    2 o   43.241   0.8717  1874.27   75.374  1846.47  107.073  1901.57  106.123   42.922   1.2473   43.560   1.2181 -0.6379776 1.743424 
1 1 1   16    3    3 o  101.454   1.6453 10371.98  333.824 10512.07  472.141 10231.93  472.056  102.144   2.3112  100.763   2.3424 1.380486 3.290636 
1 1 1   16    3    4 o   11.109   0.8602  124.601   18.943  141.557   26.534  106.977   27.051   11.887   1.1161   10.331   1.3093 1.556827 1.720397 
1 1 1   16    3    5 o   41.784   1.2377  1749.74  103.434  1749.74  103.434   0.0000   0.0000   41.784   1.2377  ?   ?       ?      ? 
1 1 1   16    3    6 o   31.973   0.7881  1024.63   50.370  1061.56   71.140  987.505   71.327   32.552   1.0927   31.394   1.1360 1.158180 1.576232 
1 1 1   16    3    7 o   27.462   0.7632  758.267   41.706  845.252   58.923  670.938   59.039   29.049   1.0142   25.875   1.1408 3.173811 1.526466 
1 1 1   16    3    8 o   45.715   0.9231  2095.85   84.394  2083.85  119.118  2107.96  119.586   45.583   1.3066   45.846   1.3042 -0.2631721 1.846126 
1 1 1   16    3    9 o   44.465   0.9107  1983.01   80.976  1936.05  114.318  2030.31  114.718   43.935   1.3010   44.995   1.2748 -1.059521 1.821433 
1 1 1   16    3   10 o   55.460   1.0425  3087.28  115.630  3057.81  163.232  3116.97  163.821   55.194   1.4787   55.726   1.4699 -0.5325661 2.084986 
1 1 1   16    3   11 o   29.186   0.6811  847.859   37.295  837.908   45.327  868.716   65.620   28.931   0.7834   29.442   1.1144 -0.5106430 1.362201 
1 1 1   16    3   12 o   36.207   0.5908  1313.01   42.767  1346.39   60.450  1279.56   60.514   36.668   0.8243   35.745   0.8465 0.9230118 1.181508 
1 1 1   16    3   13 o   24.237   0.5431  588.192   26.321  600.815   37.313  575.690   37.135   24.496   0.7616   23.978   0.7744 0.5181561 1.086131 
1 1 1   16    3   14 o   38.398   0.6056  1476.82   46.504  1489.60   65.900  1464.14   65.633   38.563   0.8544   38.232   0.8584 0.3311996 1.211134 
1 1 1   16    3   15 o   18.236   0.5720  333.098   20.862  333.396   29.395  332.796   29.613   18.244   0.8056   18.228   0.8123 0.1668167E-01 1.144036 
1 1 1   16    3   16 o   52.167   0.7086  2728.54   73.931  2741.47  104.501  2715.58  104.608   52.291   0.9992   52.043   1.0050 0.2482719 1.417217 
1 1 1   16    3   17 o   54.001   0.7249  2925.95   78.279  2979.64  110.735  2872.33  110.672   54.498   1.0160   53.505   1.0342 0.9934082 1.449753 
1 1 1   16    3   18 o   39.246   0.6148  1544.89   48.247  1575.02   68.255  1514.81   68.208   39.630   0.8612   38.863   0.8775 0.7669754 1.229501 
1 1 1   16    3   19 o   25.187   0.5532  636.095   27.863  620.515   39.385  651.704   39.424   24.878   0.7916   25.497   0.7731 -0.6190739 1.106476 
1 1 1   16    3   20 o   21.653   0.5540  470.455   23.973  491.584   33.916  449.359   33.890   22.141   0.7659   21.166   0.8006 0.9749947 1.107963 
1 1 1   16    3   21 o   5.5839   1.1075   32.475   12.883   30.557   18.199   34.402   18.240   5.4356   1.5798   5.7322   1.5526 -0.2966413 2.215060 
1 1 1   16    3   22 o   40.091   0.6195  1615.06   49.666  1640.40   70.174  1589.62   70.303   40.408   0.8683   39.774   0.8838 0.6336365 1.238971 
1 1 1   16    3   23 o   23.374   0.5510  548.586   25.757  549.707   36.530  547.477   36.322   23.398   0.7806   23.351   0.7778 0.4714394E-01 1.101954 
1 1 1   16    3   24 o   13.005   0.6362  170.095   16.538  172.031   23.064  168.045   23.726   13.082   0.8815   12.927   0.9177 0.1552582 1.272472 
1 1 1   16    3   25 o   25.734   0.5534  665.551   28.475  675.326   40.091  655.600   40.452   25.927   0.7732   25.542   0.7919 0.3843746 1.106720 
1 1 1   16    3   26 o   28.816   0.5615  834.691   32.362  830.653   45.827  838.708   45.706   28.746   0.7971   28.886   0.7912 -0.1401749 1.123090 
1 1 1   16    3   27 o   18.172   0.5670  332.038   20.557  302.666   28.795  362.566   29.357   17.348   0.8299   18.995   0.7728 -1.646336 1.133986 
1 1 1   16    3   28 o   5.9446   0.9834   36.848   12.647   14.690   17.884   59.008   17.886   4.2602   1.5792   7.6290   1.1722 -3.368812 1.966700 
1 1 1   16    3   29 f   4.2387   1.0416   11.403   12.530  -7.7125   17.732   30.466   17.708   3.0882   1.3851   5.3891   1.5561 -2.300873 2.083277 
1 1 1   16    3   30 o   5.1267   1.2581   25.135   15.344   28.158   18.557   18.600   27.284   5.2275   1.6134   5.0259   1.9309 0.2015915 2.516243 
1 1 1   16    3   31 o   38.173   0.8660  1469.74   66.117  1469.74   66.117   0.0000   0.0000   38.173   0.8660  ?   ?       ?      ? 
1 1 1   16    3   32 o   15.724   0.8649  251.837   27.047  218.168   37.666  287.678   38.863   14.623   1.2879   16.825   1.1549 -2.201440 1.729886 
1 1 1   16    3   33 o   28.740   0.8059  840.257   46.324  844.374   65.553  836.151   65.471   28.812   1.1376   28.669   1.1418 0.1424427 1.611812 
1 1 1   16    3   34 o   28.433   0.8085  816.311   45.978   0.0000   0.0000  816.311   45.978  ?   ?    28.433   0.8085      ?      ? 
1 1 1   16    3   35 o   19.409   1.1639  384.902   45.180   0.0000   0.0000  384.902   45.180  ?   ?    19.409   1.1639      ?      ? 
1 1 1   16    3   36 f   13.240   0.9468  181.289   25.011  193.411   35.155  168.863   35.592   13.706   1.2825   12.774   1.3932 0.9323139 1.893574 
1 1 1   16    3   37 o   7.7045   1.0967   57.676   16.111   42.172   19.724   88.755   27.927   6.2127   1.5829   9.1963   1.5184 -2.983599 2.193412 
1 1 1   16    3   38 o   5.5994   1.1021   34.288   13.379   46.464   18.557   21.110   19.306   6.5290   1.4580   4.6698   1.6532 1.859173 2.204223 
1 1 1   16    3   39 o   9.0746   0.8198   85.671   14.842   79.442   21.074   91.802   20.907   8.7327   1.2066   9.4165   1.1101 -0.6837511 1.639602 
1 1 1   16    3   40 o   5.5158   1.1291   33.376   13.468   24.134   18.703   43.330   19.410   4.8070   1.6310   6.2247   1.5617 -1.417665 2.258116 
1 1 1   16    3   41 o   10.529   0.7244  115.441   15.195  126.874   21.491  104.013   21.486   11.072   0.9705   9.9864   1.0758 1.085522 1.448868 
1 1 1   16    3   42 o   7.5535   0.9338   62.174   13.547   46.127   18.555   80.495   19.826   6.3794   1.4825   8.7277   1.1358 -2.348323 1.867578 
1 1 1   16    3   43 o   4.7390   0.9800   20.489   12.390  -5.1838   17.218   48.056   17.842   3.0019   1.3541   6.4760   1.4170 -3.474071 1.959920 
1 1 1   16    3   44 o   6.7837   0.9985   52.904   13.352   42.191   18.911   63.554   18.854   5.9483   1.5675   7.6192   1.2373 -1.670900 1.997020 
1 1 1   16    3   45 o   2.9661   0.9202  -5.2028   11.570   9.7363   15.549 -23.7356   17.319   3.5312   1.4257   2.4010   1.1637 1.130195 1.840309 
1 1 1   16    3   46 o   4.8260   1.1020   28.336   13.183   42.125   18.271   13.361   19.041   5.7973   1.5471   3.8547   1.5699 1.942632 2.204081 
1 1 1   16    4    0 o   44.401   0.8778  1976.48   77.890  2074.43  110.485  1879.69  109.824   45.497   1.2142   43.305   1.2680 2.192329 1.755612 
1 1 1   16    4    1 f   44.782   0.8849  2009.72   79.253  2044.80  112.728  1975.44  111.443   45.169   1.2478   44.396   1.2551 0.7732506 1.769863 
1 1 1   16    4    2 o   58.118   1.0481  3388.63  121.810  3331.47  172.717  3445.20  171.818   57.628   1.4986   58.607   1.4658 -0.9793739 2.096277 
1 1 1   16    4    3 o   47.482   0.9217  2260.22   87.510  2321.40  123.876  2199.27  123.641   48.125   1.2870   46.839   1.3198 1.285801 1.843468 
1 1 1   16    4    4 o   50.216   1.3500  2528.17  135.585  2528.17  135.585   0.0000   0.0000   50.216   1.3500  ?   ?       ?      ? 
1 1 1   16    4    5 o   77.970   1.8733  6110.83  292.121  6110.83  292.121   0.0000   0.0000   77.970   1.8733  ?   ?       ?      ? 
1 1 1   16    4    6 o   45.305   0.9164  2057.99   83.039  2053.60  117.166  2062.42  117.705   45.257   1.2945   45.354   1.2976 -0.9683990E-01 1.832890 
1 1 1   16    4    7 o   27.768   0.7596  772.638   42.180  780.595   59.459  764.577   59.845   27.913   1.0651   27.624   1.0832 0.2887764 1.519136 
1 1 1   16    4    8 o   8.6147   0.9954   76.663   16.422   94.051   23.232   59.300   23.216   9.6859   1.1993   7.5434   1.5890 2.142444 1.990755 
1 1 1   16    4    9 o   22.631   0.7605  511.630   34.310  456.526   47.239  573.155   49.915   21.344   1.1066   23.918   1.0435 -2.574261 1.520996 
1 1 1   16    4   10 o   43.598   0.9093  1906.18   79.287  1897.68  111.929  1914.73  112.330   43.500   1.2865   43.695   1.2854 -0.1950340 1.818617 
1 1 1   16    4   11 o   32.036   0.6837  999.397   41.384  945.164   50.192  1114.55   73.139   30.724   0.8168   33.348   1.0966 -2.623116 1.367385 
1 1 1   16    4   12 o   56.143   0.7381  3159.44   82.870  3193.44  117.133  3125.37  117.259   56.446   1.0376   55.840   1.0500 0.6063461 1.476116 
1 1 1   16    4   13 o   73.949   0.8989  5487.80  132.939  5477.21  187.878  5498.42  188.129   73.877   1.2716   74.021   1.2708 -0.1430740 1.797709 
1 1 1   16    4   14 o   19.260   0.5554  372.012   21.362  357.414   30.652  385.799   29.788   18.891   0.8113   19.628   0.7588 -0.7377090 1.110850 
1 1 1   16    4   15 o   23.787   0.5572  567.138   26.474  601.413   37.496  533.068   37.384   24.505   0.7651   23.069   0.8103 1.436483 1.114390 
1 1 1   16    4   16 o   8.1361   0.9415   69.003   14.455   92.194   20.662   46.771   20.230   9.5869   1.0776   6.6854   1.5442 2.901512 1.883000 
1 1 1   16    4   17 o   55.296   0.7354  3068.85   81.324  3031.71  114.878  3106.16  115.141   54.959   1.0451   55.632   1.0348 -0.6727562 1.470772 
1 1 1   16    4   18 o   31.414   0.5734  989.471   36.011  955.923   50.761  1023.46   51.095   30.877   0.8220   31.952   0.7996 -1.074423 1.146718 
1 1 1   16    4   19 o   20.167   0.5580  407.837   22.505  415.971   31.836  399.711   31.818   20.369   0.7815   19.966   0.7968 0.4030876 1.116094 
1 1 1   16    4   20 o   22.552   0.5511  510.103   24.855  506.267   35.108  513.957   35.192   22.466   0.7813   22.637   0.7773 -0.1703224 1.102143 
1 1 1   16    4   21 o   30.755   0.5705  950.136   35.066  984.864   49.316  914.623   49.870   31.327   0.7871   30.184   0.8261 1.143202 1.141060 
1 1 1   16    4   22 o   13.554   0.6304  184.812   16.955  155.788   23.574  215.916   24.403   12.446   0.9470   14.662   0.8322 -2.215744 1.260715 
1 1 1   16    4   23 o   15.303   0.5929  235.218   18.143  230.662   25.379  239.981   25.948   15.152   0.8375   15.455   0.8395 -0.3028736 1.185774 
1 1 1   16    4   24 o   15.292   0.5946  235.270   18.160  222.977   25.824  247.295   25.541   14.894   0.8669   15.690   0.8139 -0.7958984 1.189116 
1 1 1   16    4   25 o   13.201   0.6298  175.378   16.627  174.289   23.575  176.456   23.455   13.159   0.8958   13.242   0.8856 -0.8253765E-01 1.259657 
1 1 1   16    4   26 o   20.596   0.5541  426.194   22.819  413.577   32.025  439.204   32.521   20.286   0.7893   20.907   0.7778 -0.6205635 1.108154 
1 1 1   16    4   27 o   20.889   0.5572  439.178   23.240  468.762   32.886  409.663   32.847   21.597   0.7614   20.182   0.8138 1.414431 1.114414 
1 1 1   16    4   28 o   4.4830   1.1083   17.793   12.548   24.921   17.693   10.579   17.799   4.9677   1.5816   3.9983   1.5531 0.9694388 2.216624 
1 1 1   16    4   29 o   4.1080   0.9475   6.3645   11.889 -21.9038   16.845   34.426   16.783   2.5203   1.2021   5.6956   1.4650 -3.175239 1.895066 
1 1 1   16    4   30 o   23.041   0.5529  534.515   25.474  529.349   36.118  539.628   35.935   22.929   0.7876   23.153   0.7760 -0.2238770 1.105703 
1 1 1   16    4   31 o   4.4719   1.2360   13.095   15.311   12.442   18.754   14.403   26.516   4.1701   1.6011   4.7737   1.8834 -0.6036839 2.472022 
1 1 1   16    4   32 o   9.9404   0.9592  101.782   17.746  103.082   21.573   99.061   31.206   10.081   1.0700   9.7994   1.5922 0.2818947 1.918341 
1 1 1   16    4   33 o   12.445   0.9860  158.864   24.539  160.629   34.998  157.157   34.415   12.512   1.3986   12.378   1.3902 0.1340714 1.971971 
1 1 1   16    4   34 o   5.2241   1.6240   28.405   18.764   0.0000   0.0000   28.405   18.764  ?   ?    5.2241   1.6240      ?      ? 
1 1 1   16    4   35 o   5.9637   1.6251   38.321   19.912   0.0000   0.0000   38.321   19.912  ?   ?    5.9637   1.6251      ?      ? 
1 1 1   16    4   36 o   16.628   0.8570  284.005   28.487  287.985   39.887  279.861   40.700   16.755   1.1903   16.501   1.2332 0.2532825 1.713973 
1 1 1   16    4   37 o   19.409   0.7085  388.697   25.980  396.676   32.098  373.539   44.240   19.773   0.8117   19.045   1.1615 0.7281570 1.416971 
1 1 1   16    4   38 o   8.8653   0.9897   79.983   16.873   73.841   20.837   91.680   28.756   8.4321   1.2356   9.2984   1.5463 -0.8662634 1.979306 
1 1 1   16    4   39 o   3.8485   1.0823   9.2548   12.683   3.1609   18.588   14.563   17.348   3.5743   1.5109   4.1227   1.5499 -0.5483806 2.164516 
1 1 1   16    4   40 o   5.7343   1.1166   36.775   13.247   39.815   18.650   33.680   18.820   5.9682   1.5490   5.5004   1.6088 0.4678488 2.233274 
1 1 1   16    4   41 o   10.763   0.7031  120.731   15.052  132.315   21.039  108.586   21.542   11.319   0.9294   10.207   1.0552 1.111773 1.406143 
1 1 1   16    4   42 o   9.2735   0.7959   91.117   14.712   98.936   20.751   83.216   20.862   9.6987   1.0698   8.8483   1.1788 0.8504000 1.591893 
1 1 1   16    4   43 o   6.4929   1.0208   48.693   12.959   41.030   18.244   56.499   18.413   5.9150   1.5305   7.0709   1.3513 -1.155936 2.041624 
1 1 1   16    4   44 o   5.7643   1.0493   39.358   12.855   23.212   18.154   55.595   18.205   4.5510   1.6039   6.9775   1.3534 -2.426525 2.098619 
1 1 1   16    4   45 o   3.6964   1.0621   10.853   12.200   10.334   16.167   11.539   18.595   3.5982   1.4534   3.7946   1.5491 -0.1963916 2.124128 
1 1 1   16    4   46 o   4.1474   0.9892   17.466   11.860   34.943   15.734  -5.5276   18.048   5.3330   1.4410   2.9617   1.3555 2.371299 1.978372 
1 1 1   16    5    0 o   80.089   1.3365  6446.60  214.082  6439.72  303.308  6453.43  302.210   80.046   1.8946   80.133   1.8857 -0.8705902E-01 2.673063 
1 1 1   16    5    1 o   82.510   1.3721  6843.63  226.414  6867.94  321.030  6819.57  319.371   82.655   1.9420   82.364   1.9388 0.2908630 2.744109 
1 1 1   16    5    2 o   34.725   0.7849  1207.86   54.505  1209.00   77.564  1206.75   76.609   34.740   1.1163   34.709   1.1036 0.3174973E-01 1.569752 
1 1 1   16    5    3 o   53.706   0.9948  2893.89  106.748  3052.52  151.287  2736.60  150.643   55.176   1.3709   52.235   1.4420 2.940620 1.989660 
1 1 1   16    5    4 o   25.426   0.7363  647.017   37.441  647.017   37.441   0.0000   0.0000   25.426   0.7363  ?   ?       ?      ? 
1 1 1   16    5    5 o   19.242   1.0195  370.875   39.235  370.875   39.235   0.0000   0.0000   19.242   1.0195  ?   ?       ?      ? 
1 1 1   16    5    6 o   40.399   0.8671  1637.22   69.924  1512.97   98.384  1764.04   99.399   38.845   1.2663   41.952   1.1847 -3.106445 1.734102 
1 1 1   16    5    7 o   48.814   0.9573  2390.47   93.451  2408.28  131.876  2372.50  132.445   48.998   1.3457   48.631   1.3617 0.3671455 1.914514 
1 1 1   16    5    8 o   32.652   0.7979  1069.68   52.034  1129.91   73.395  1008.80   73.781   33.579   1.0929   31.724   1.1629 1.854860 1.595804 
1 1 1   16    5    9 o   49.731   0.9747  2483.49   96.725  2275.14  136.069  2696.31  137.522   47.615   1.4289   51.848   1.3262 -4.232758 1.949479 
1 1 1   16    5   10 o   33.782   0.8249  1143.96   55.732  1147.99   78.911  1139.95   78.722   33.841   1.1659   33.722   1.1672 0.1188927 1.649761 
1 1 1   16    5   11 o   13.138   0.7789  176.169   18.539  180.689   22.125  165.517   33.967   13.433   0.8235   12.843   1.3224 0.5900822 1.557878 
1 1 1   16    5   12 o   13.405   0.6024  180.728   16.080  196.566   22.480  164.133   23.011   14.010   0.8023   12.800   0.8989 1.210159 1.204809 
1 1 1   16    5   13 o   45.539   0.6538  2077.97   59.543  2109.91   84.148  2045.95   84.264   45.890   0.9168   45.188   0.9324 0.7022934 1.307631 
1 1 1   16    5   14 o   12.118   0.6471  148.382   15.550  132.737   22.668  162.289   21.372   11.507   0.9849   12.728   0.8396 -1.220802 1.294185 
1 1 1   16    5   15 o   32.912   0.5777  1085.32   38.017  1111.64   53.638  1058.76   53.891   33.313   0.8050   32.510   0.8288 0.8036537 1.155461 
1 1 1   16    5   16 o   9.7938   0.7678   96.244   15.027  101.289   21.385   91.323   21.121   10.048   1.0641   9.5396   1.1070 0.5083742 1.535554 
1 1 1   16    5   17 f   23.395   0.5531  548.708   25.862  524.762   36.501  572.848   36.648   22.881   0.7976   23.908   0.7664 -1.027498 1.106177 
1 1 1   16    5   18 o   23.169   0.5528  538.223   25.608  551.234   36.183  525.166   36.247   23.450   0.7715   22.888   0.7919 0.5626659 1.105538 
1 1 1   16    5   19 o   21.541   0.5557  465.324   23.936  461.599   33.997  468.985   33.707   21.455   0.7923   21.627   0.7793 -0.1719322 1.111327 
1 1 1   16    5   20 o   21.860   0.5540  479.410   24.209  500.111   34.408  459.117   34.067   22.329   0.7705   21.392   0.7963 0.9369545 1.108019 
1 1 1   16    5   21 o   11.963   0.6840  145.087   16.116  115.380   22.654  175.520   22.930   10.706   1.0580   13.219   0.8673 -2.512872 1.368044 
1 1 1   16    5   22 o   21.472   0.5496  463.115   23.572  433.276   33.199  493.448   33.473   20.772   0.7991   22.172   0.7548 -1.400471 1.099276 
1 1 1   16    5   23 o   21.821   0.5487  478.005   23.943  469.169   33.692  487.018   34.031   21.617   0.7793   22.025   0.7725 -0.4081173 1.097331 
1 1 1   16    5   24 o   9.0032   0.7928   82.667   14.105   94.782   19.628   69.728   20.284   9.7002   1.0117   8.3063   1.2210 1.393991 1.585691 
1 1 1   16    5   25 o   6.2131   1.0419   40.793   12.947   52.787   18.561   29.425   18.069   7.0972   1.3571   5.3289   1.5812 1.768292 2.083740 
1 1 1   16    5   26 o   15.021   0.6008  228.490   17.880  194.137   25.417  262.147   25.157   13.888   0.9150   16.153   0.7787 -2.264741 1.201545 
1 1 1   16    5   27 o   13.234   0.6203  176.558   16.385  162.908   23.092  190.398   23.253   12.715   0.9081   13.753   0.8454 -1.037959 1.240668 
1 1 1   16    5   28 f   5.9731   1.0858   37.901   13.044   37.663   18.467   38.139   18.426   5.9548   1.5393   5.9914   1.5318 -0.3656197E-01 2.171618 
1 1 1   16    5   29 o   4.1244   1.0959   13.110   12.266   11.494   17.023   14.855   17.690   3.9943   1.5274   4.2545   1.5719 -0.2601893 2.191746 
1 1 1   16    5   30 o   3.3600   1.0188  -0.5473   12.271  -2.3067   17.376   1.2034   17.333   3.2789   1.4244   3.4411   1.4570 -0.1621258 2.037624 
1 1 1   16    5   31 o   9.7818   1.0015  105.321   17.373  117.656   21.531   82.309   29.409   10.785   0.9983   8.7790   1.7365 2.005582 2.002965 
1 1 1   16    5   32 o   22.316   0.6848  504.715   28.837  506.173   35.394  501.837   49.734   22.409   0.7897   22.224   1.1189 0.1849747 1.369565 
1 1 1   16    5   33 o   24.718   0.7942  621.440   39.255  611.445   55.569  631.395   55.460   24.516   1.1333   24.920   1.1128 -0.4043827 1.588305 
1 1 1   16    5   34 o   6.5476   1.4977   46.019   19.187   0.0000   0.0000   46.019   19.187  ?   ?    6.5476   1.4977      ?      ? 
1 1 1   16    5   35 o   22.657   0.7956  518.742   36.053   0.0000   0.0000  518.742   36.053  ?   ?    22.657   0.7956      ?      ? 
1 1 1   16    5   36 o   8.3209   1.2750   76.598   20.557   83.586   27.886   68.281   30.423   8.7989   1.6451   7.8429   1.9482 0.9559574 2.549920 
1 1 1   16    5   37 o   11.375   0.9247  141.471   18.987  153.541   23.087  116.241   33.378   12.268   0.9410   10.482   1.5922 1.785623 1.849422 
1 1 1   16    5   38 o   7.5250   1.1469   64.544   16.310   71.498   20.181   51.448   27.694   8.2996   1.2158   6.7503   1.9451 1.549260 2.293788 
1 1 1   16    5   39 o   9.8340   0.7707  100.350   15.106  110.068   21.432   90.757   21.294   10.324   1.0380   9.3442   1.1394 0.9796028 1.541345 
1 1 1   16    5   40 o   8.9562   0.8171   84.264   14.497   71.492   20.508   97.021   20.497   8.2435   1.2439   9.6689   1.0599 -1.425425 1.634209 
1 1 1   16    5   41 o   6.6238   0.9942   49.335   13.256   71.402   18.792   27.477   18.702   8.2440   1.1397   5.0036   1.6292 3.240444 1.988314 
1 1 1   16    5   42 o   4.1589   1.0791   15.722   12.352   25.015   17.117   5.6271   17.841   4.7521   1.5592   3.5657   1.4922 1.186345 2.158189 
1 1 1   16    5   43 o   3.1232   0.9665  -0.2343   11.499   0.9567   16.261  -1.4257   16.264   3.1774   1.3792   3.0690   1.3543 0.1083322 1.932962 
1 1 1   16    5   44 o   8.5673   0.8393   80.903   14.130   85.852   18.784   74.451   21.446   8.9508   1.0493   8.1838   1.3103 0.7669592 1.678655 
1 1 1   16    5   45 o   6.3487   1.0284   49.913   13.505   66.902   18.338   29.784   19.961   7.7732   1.1796   4.9243   1.6849 2.848913 2.056753 
1 1 1   16    5   46 o   5.4864   1.0573   35.750   12.861   18.234   17.144   58.295   19.450   4.0555   1.5371   6.9173   1.4521 -2.861777 2.114594 
1 1 1   16    6    0 o   82.051   1.3640  6767.59  223.822  6847.55  317.120  6688.23  315.948   82.536   1.9211   81.567   1.9367 0.9692917 2.727933 
1 1 1   16    6    1 o   16.303   0.7294  266.815   23.721  286.445   33.332  246.673   33.765   16.913   0.9854   15.693   1.0758 1.220098 1.458885 
1 1 1   16    6    2 o   57.478   1.0373  3313.88  119.242  3345.26  169.252  3282.94  168.022   57.748   1.4654   57.207   1.4685 0.5408516 2.074627 
1 1 1   16    6    3 o   90.023   2.0961  8158.13  377.392  8158.13  377.392   0.0000   0.0000   90.023   2.0961  ?   ?       ?      ? 
1 1 1   16    6    4 o   52.615   0.9880  2772.60  103.966  2772.60  103.966   0.0000   0.0000   52.615   0.9880  ?   ?       ?      ? 
1 1 1   16    6    5 o   91.128   2.1332  8367.02  388.780  8367.02  388.780   0.0000   0.0000   91.128   2.1332  ?   ?       ?      ? 
1 1 1   16    6    6 o   56.320   1.0481  3185.99  117.959  3326.40  166.551  3044.67  167.087   57.571   1.4465   55.069   1.5171 2.501858 2.096130 
1 1 1   16    6    7 o   31.976   0.7914  1024.74   50.601  997.836   71.412  1051.88   71.709   31.553   1.1316   32.398   1.1067 -0.8447762 1.582820 
1 1 1   16    6    8 o   93.977   1.5526  8905.86  291.788  8733.30  412.279  9079.04  413.024   93.058   2.2152   94.896   2.1762 -1.838074 3.105272 
1 1 1   16    6    9 o   51.862   0.9984  2700.86  103.370  2500.98  145.497  2904.57  146.887   49.917   1.4574   53.807   1.3650 -3.889313 1.996769 
1 1 1   16    6   10 o   58.985   1.0864  3496.27  128.101  3620.87  181.116  3371.54  181.208   60.042   1.5082   57.929   1.5641 2.113571 2.172801 
1 1 1   16    6   11 o   45.256   0.7903  2026.12   67.494  1973.11   82.227  2135.61  118.164   44.379   0.9264   46.132   1.2807 -1.753021 1.580663 
1 1 1   16    6   12 o   15.650   0.5631  245.348   17.612  233.494   24.846  257.321   24.969   15.269   0.8136   16.031   0.7788 -0.7611427 1.126258 
1 1 1   16    6   13 o   9.1279   0.7215   83.727   13.116   74.652   18.504   92.891   18.595   8.6284   1.0723   9.6274   0.9657 -0.9989567 1.443072 
1 1 1   16    6   14 o   37.740   0.6023  1426.92   45.457  1453.46   64.456  1400.65   64.117   38.089   0.8461   37.390   0.8574 0.6992264 1.204596 
1 1 1   16    6   15 o   19.087   0.5623  364.900   21.466  360.190   30.241  369.683   30.476   18.963   0.7974   19.211   0.7932 -0.2484493 1.124697 
1 1 1   16    6   16 o   8.8931   0.8143   79.620   14.446   74.160   20.628   84.876   20.238   8.5914   1.2005   9.1947   1.1005 -0.6032572 1.628613 
1 1 1   16    6   17 o   28.286   0.5591  802.121   31.628  811.078   44.648  793.098   44.810   28.445   0.7848   28.127   0.7966 0.3180733 1.118223 
1 1 1   16    6   18 o   26.855   0.5584  723.252   29.983  744.519   42.383  701.946   42.423   27.251   0.7776   26.459   0.8017 0.7927208 1.116872 
1 1 1   16    6   19 o   30.516   0.5675  934.014   34.632  920.364   48.780  947.887   49.176   30.291   0.8052   30.741   0.7998 -0.4502048 1.134926 
1 1 1   16    6   20 o   33.466   0.5803  1124.36   38.828  1091.63   54.900  1157.12   54.923   32.977   0.8324   33.955   0.8088 -0.9783859 1.160604 
1 1 1   16    6   21 o   18.262   0.5604  334.841   20.467  339.464   28.839  330.151   29.051   18.390   0.7841   18.134   0.8010 0.2554893 1.120879 
1 1 1   16    6   22 o   24.845   0.5485  620.017   27.239  641.397   38.456  598.491   38.588   25.277   0.7607   24.413   0.7903 0.8638153 1.096939 
1 1 1   16    6   23 o   26.704   0.5542  716.256   29.580  687.028   41.816  745.531   41.850   26.156   0.7994   27.252   0.7678 -1.095314 1.108394 
1 1 1   16    6   24 o   24.429   0.5531  599.505   27.024  590.116   38.039  609.073   38.399   24.236   0.7848   24.623   0.7798 -0.3869190 1.106296 
1 1 1   16    6   25 o   11.744   0.6651  140.181   15.434  163.930   21.732  116.010   21.924   12.765   0.8513   10.724   1.0222 2.040890 1.330265 
1 1 1   16    6   26 o   22.417   0.5498  504.987   24.635  524.052   34.903  486.060   34.777   22.840   0.7641   21.993   0.7906 0.8470345 1.099503 
1 1 1   16    6   27 o   12.082   0.6526  147.340   15.755  151.130   21.994  143.346   22.578   12.245   0.8981   11.920   0.9471 0.3247938 1.305195 
1 1 1   16    6   28 o   12.767   0.6407  164.692   16.275  185.699   23.199  144.335   22.838   13.576   0.8544   11.958   0.9549 1.618285 1.281389 
1 1 1   16    6   29 o   6.0580   1.0945   39.082   13.315   37.581   18.856   40.576   18.805   5.9440   1.5647   6.1720   1.5309 -0.2280331 2.189049 
1 1 1   16    6   30 o   5.5557   1.1439   19.732   14.629   0.5746   17.550   63.364   26.486   3.4301   1.4598   7.6813   1.7616 -4.251154 2.287813 
1 1 1   16    6   31 f   10.920   0.8797  117.830   18.342  110.014   22.469  133.442   31.757   10.417   1.0784   11.422   1.3902 -1.004641 1.759398 
1 1 1   16    6   32 o   15.470   0.7600  250.675   21.992  267.418   27.269  219.520   37.198   16.278   0.8376   14.662   1.2685 1.615993 1.520089 
1 1 1   16    6   33 o   6.1539   1.9427   39.721   26.740   0.0000   0.0000   39.721   26.740  ?   ?    6.1539   1.9427      ?      ? 
1 1 1   16    6   34 o   9.6748   1.1415   95.509   22.088   0.0000   0.0000   95.509   22.088  ?   ?    9.6748   1.1415      ?      ? 
1 1 1   16    6   35 o   5.6876   1.5910   34.761   18.808   0.0000   0.0000   34.761   18.808  ?   ?    5.6876   1.5910      ?      ? 
1 1 1   16    6   36 o   7.9657   1.1480   67.954   16.550   68.099   19.757   67.614   30.301   8.1365   1.2141   7.7948   1.9489 0.3417296 2.296086 
1 1 1   16    6   37 o   9.9826   1.0074  106.971   17.950  109.374   21.706  101.773   31.925   10.324   1.0512   9.6408   1.7187 0.6835632 2.014711 
1 1 1   16    6   38 o   6.9464   1.1898   57.457   16.386   67.293   19.785   35.974   29.240   8.0445   1.2297   5.8483   2.0372 2.196176 2.379619 
1 1 1   16    6   39 o   12.172   0.6858  152.590   16.682  158.807   23.539  146.316   23.646   12.429   0.9469   11.914   0.9923 0.5147476 1.371627 
1 1 1   16    6   40 f   7.1994   1.0006   56.921   13.888   51.673   19.327   62.522   19.969   6.8297   1.4592   7.5691   1.3695 -0.7393942 2.001207 
1 1 1   16    6   41 f   5.4118   1.1165   33.116   12.854   30.846   18.245   35.353   18.112   5.2392   1.5967   5.5843   1.5611 -0.3450394 2.233043 
1 1 1   16    6   42 o   10.106   0.7295  107.960   14.634   93.282   20.658  122.743   20.732   9.3782   1.1014   10.834   0.9568 -1.455656 1.458971 
1 1 1   16    6   43 o   4.6685   0.8591   15.972   12.089   53.421   16.742 -24.8228   17.474   6.9169   1.2565   2.4201   1.1720 4.496819 1.718255 
1 1 1   16    6   44 f   4.7887   1.1036   27.120   12.671   34.919   16.899   17.104   19.150   5.4084   1.5064   4.1689   1.6133 1.239450 2.207289 
1 1 1   16    6   45 o   4.4295   1.1231   22.379   12.571   19.188   16.719   26.530   19.069   4.1655   1.5299   4.6936   1.6446 -0.5281377 2.246207 
1 1 1   16    6   46 o   3.8499   1.1209   11.478   13.427   21.319   22.572   6.0886   16.703   4.3560   1.7316   3.3438   1.4236 1.012215 2.241722 
1 1 1   16    7    0 o   52.428   0.9724  2756.76  101.904  2875.97  144.696  2639.46  143.540   53.555   1.3509   51.300   1.3990 2.254368 1.944787 
1 1 1   16    7    1 o   40.159   0.8351  1615.94   67.071  1644.27   95.479  1588.33   94.237   40.506   1.1786   39.811   1.1836 0.6953659 1.670276 
1 1 1   16    7    2 o   66.236   1.1512  4405.56  152.496  4427.72  216.195  4383.61  215.131   66.402   1.6279   66.070   1.6280 0.3316040 2.302325 
1 1 1   16    7    3 o   39.752   0.8413  1582.03   66.889  1582.03   66.889   0.0000   0.0000   39.752   0.8413  ?   ?       ?      ? 
1 1 1   16    7    4 o   25.313   0.7408  641.345   37.504  641.345   37.504   0.0000   0.0000   25.313   0.7408  ?   ?       ?      ? 
1 1 1   16    7    5 o   9.0803   1.2530   82.676   22.755   82.676   22.755   0.0000   0.0000   9.0803   1.2530  ?   ?       ?      ? 
1 1 1   16    7    6 o   63.724   1.1405  4082.63  145.104  3791.64  204.572  4377.27  205.851   61.427   1.6652   66.021   1.5590 -4.593266 2.281049 
1 1 1   16    7    7 o   61.984   1.1201  3861.64  138.720  4053.94  195.902  3668.25  196.459   63.540   1.5416   60.428   1.6256 3.111950 2.240271 
1 1 1   16    7    8 o   49.929   0.9704  2501.34   96.871  2421.09  136.625  2582.47  137.370   49.122   1.3907   50.737   1.3537 -1.615208 1.940774 
1 1 1   16    7    9 o   66.269   1.1775  4419.42  155.731  4070.96  219.576  4772.11  220.902   63.624   1.7256   68.913   1.6028 -5.288124 2.355090 
1 1 1   16    7   10 o   46.534   0.9400  2173.69   87.478  2203.40  123.443  2143.73  123.984   46.855   1.3173   46.213   1.3414 0.6419067 1.880090 
1 1 1   16    7   11 o   26.687   0.6677  702.396   33.430  682.276   40.475  745.581   59.298   26.103   0.7753   27.270   1.0872 -1.166889 1.335340 
1 1 1   16    7   12 o   30.302   0.5578  919.449   33.801  905.831   47.622  933.274   47.982   30.075   0.7917   30.528   0.7859 -0.4525013 1.115534 
1 1 1   16    7   13 o   69.576   0.8596  4859.60  119.578  4991.53  169.136  4727.75  169.082   70.524   1.1991   68.628   1.2319 1.895515 1.719141 
1 1 1   16    7   14 o   41.481   0.6262  1724.20   51.942  1756.71   73.556  1691.87   73.359   41.871   0.8784   41.090   0.8927 0.7812576 1.252335 
1 1 1   16    7   15 f   30.045   0.5651  904.583   33.945  875.891   47.970  933.360   48.042   29.567   0.8112   30.523   0.7870 -0.9562836 1.130211 
1 1 1   16    7   16 o   42.248   0.6352  1790.23   53.668  1794.59   75.772  1785.84   76.024   42.300   0.8957   42.196   0.9008 0.1039963 1.270318 
1 1 1   16    7   17 o   17.144   0.5713  294.905   19.556  275.070   27.586  314.944   27.728   16.562   0.8328   17.725   0.7822 -1.162716 1.142530 
1 1 1   16    7   18 o   3.9618   1.0837   9.7027   12.406   14.856   17.158   4.0579   17.959   4.2534   1.5518   3.6702   1.5131 0.5831876 2.167332 
1 1 1   16    7   19 o   35.638   0.5915  1274.58   42.156  1262.80   59.443  1286.50   59.793   35.472   0.8379   35.804   0.8350 -0.3316841 1.182918 
1 1 1   16    7   20 o   11.881   0.6671  142.021   15.833  149.474   22.326  134.482   22.456   12.196   0.9153   11.565   0.9708 0.6312828 1.334274 
1 1 1   16    7   21 o   5.6512   0.9825   32.361   12.456   53.462   17.530   10.844   17.701   7.2780   1.2043   4.0244   1.5528 3.253552 1.965094 
1 1 1   16    7   22 o   24.113   0.5534  583.670   26.686  572.152   37.448  595.554   38.037   23.871   0.7844   24.354   0.7809 -0.4837437 1.106836 
1 1 1   16    7   23 f   24.494   0.5500  602.372   26.919  567.118   37.762  638.794   38.383   23.763   0.7946   25.225   0.7608 -1.461489 1.100087 
1 1 1   16    7   24 o   21.377   0.5533  459.660   23.626  483.663   33.334  435.430   33.491   21.941   0.7596   20.813   0.8046 1.128637 1.106522 
1 1 1   16    7   25 o   18.098   0.5597  329.561   20.207  301.156   28.449  358.483   28.707   17.307   0.8219   18.890   0.7599 -1.582973 1.119346 
1 1 1   16    7   26 o   28.979   0.5614  844.480   32.529  829.001   46.192  859.708   45.815   28.714   0.8043   29.245   0.7833 -0.5310612 1.122734 
1 1 1   16    7   27 o   4.9634   1.1140   24.595   12.625   30.953   17.862   18.249   17.846   5.4321   1.5612   4.4947   1.5896 0.9373879 2.228027 
1 1 1   16    7   28 o   16.971   0.5769  290.149   19.571  299.826   27.661  280.448   27.694   17.257   0.8015   16.686   0.8299 0.5710716 1.153710 
1 1 1   16    7   29 o   21.890   0.5551  482.573   24.291  499.394   34.340  465.726   34.366   22.274   0.7708   21.505   0.7990 0.7691479 1.110238 
1 1 1   16    7   30 o   22.594   0.7878  514.145   35.601  514.145   35.601   0.0000   0.0000   22.594   0.7878  ?   ?       ?      ? 
1 1 1   16    7   31 o   29.715   0.8054  889.940   47.863  889.940   47.863   0.0000   0.0000   29.715   0.8054  ?   ?       ?      ? 
1 1 1   16    7   32 o   17.440   0.6980  305.551   23.042  300.341   28.234  315.941   39.873   17.254   0.8182   17.626   1.1311 -0.3718491 1.395999 
1 1 1   16    7   33 o   20.895   0.8016  440.719   33.498   0.0000   0.0000  440.719   33.498  ?   ?    20.895   0.8016      ?      ? 
1 1 1   16    7   34 o   6.2117   1.5451   41.566   19.115   0.0000   0.0000   41.566   19.115  ?   ?    6.2117   1.5451      ?      ? 
1 1 1   16    7   35 o   25.827   0.8039  674.686   41.526   0.0000   0.0000  674.686   41.526  ?   ?    25.827   0.8039      ?      ? 
1 1 1   16    7   36 o   4.1504   1.1578   10.269   14.910   20.315   18.366  -9.1495   25.534   4.6018   1.6139   3.6989   1.6604 0.9028828 2.315529 
1 1 1   16    7   37 o   6.6213   1.2036   44.886   15.623   34.275   19.309   65.006   26.588   5.6043   1.6268   7.6382   1.7743 -2.033883 2.407239 
1 1 1   16    7   38 o   7.8703   1.1243   71.319   16.331   79.604   20.144   55.434   27.893   8.7647   1.1492   6.9759   1.9327 1.788829 2.248512 
1 1 1   16    7   39 o   8.5165   0.8521   76.149   14.456   81.638   20.146   70.324   20.754   8.8544   1.1376   8.1785   1.2688 0.6758280 1.704134 
1 1 1   16    7   40 o   5.4699   1.1053   33.566   12.804   28.470   18.411   38.339   17.818   5.0911   1.6125   5.8487   1.5121 -0.7575397 2.210617 
1 1 1   16    7   41 o   4.4042   1.1017   18.947   12.437   11.438   17.295   26.989   17.897   3.8694   1.5229   4.9390   1.5926 -1.069596 2.203495 
1 1 1   16    7   42 o   9.7598   0.7434  100.992   14.491   97.353   20.757  104.451   20.239   9.5707   1.0844   9.9489   1.0172 -0.3781986 1.486784 
1 1 1   16    7   43 o   4.7368   0.9460   23.787   13.579 -30.4784   24.021   49.273   16.462   2.8614   1.3829   6.6121   1.2911 -3.750687 1.891930 
1 1 1   16    7   44 o   4.6510   1.1738   25.419   14.143   15.197   23.832   30.975   17.571   4.2365   1.7444   5.0655   1.5710 -0.8289790 2.347545 
1 1 1   16    7   45 o   2.4161   0.8404 -29.5618   13.128 -32.1482   22.629 -28.2499   16.117   2.6587   1.2979   2.1735   1.0681 0.4851804 1.680887 
1 1 1   16    8    0 o   20.050   0.9968  402.669   39.971  402.669   39.971   0.0000   0.0000   20.050   0.9968  ?   ?       ?      ? 
1 1 1   16    8    1 o   46.347   1.2836  2153.97  118.982  2153.97  118.982   0.0000   0.0000   46.347   1.2836  ?   ?       ?      ? 
1 1 1   16    8    2 o   19.343   0.7213  374.489   27.903  374.489   27.903   0.0000   0.0000   19.343   0.7213  ?   ?       ?      ? 
1 1 1   16    8    3 f   13.161   0.8107  173.410   21.339  173.410   21.339   0.0000   0.0000   13.161   0.8107  ?   ?       ?      ? 
1 1 1   16    8    4 o   43.497   0.8873  1894.62   77.192  1894.62   77.192   0.0000   0.0000   43.497   0.8873  ?   ?       ?      ? 
1 1 1   16    8    5 o   15.681   0.7469  246.195   23.411  241.126   32.487  251.671   33.768   15.513   1.0471   15.848   1.0653 -0.3350573 1.493742 
1 1 1   16    8    6 o   41.976   0.8823  1766.82   74.065  1778.97  104.199  1754.40  105.296   42.122   1.2369   41.829   1.2587 0.2938919 1.764663 
1 1 1   16    8    7 o   21.875   0.7349  479.443   32.151  479.725   45.215  479.153   45.726   21.882   1.0332   21.869   1.0455 0.1354790E-01 1.469845 
1 1 1   16    8    8 o   51.031   0.9840  2614.04  100.389  2523.54  141.529  2705.68  142.418   50.139   1.4114   51.923   1.3714 -1.783440 1.967948 
1 1 1   16    8    9 o   44.343   0.9122  1972.79   80.889  1924.74  113.580  2022.24  115.227   43.794   1.2967   44.891   1.2834 -1.097050 1.824455 
1 1 1   16    8   10 f   26.965   0.7893  729.942   42.486  677.098   60.017  783.023   60.151   25.983   1.1549   27.947   1.0761 -1.963930 1.578578 
1 1 1   16    8   11 o   18.580   0.6715  335.359   23.392  317.104   28.154  376.049   42.033   17.795   0.7911   19.366   1.0852 -1.571341 1.342951 
1 1 1   16    8   12 o   46.891   0.6629  2203.50   62.159  2152.08   87.616  2255.61   88.200   46.339   0.9454   47.443   0.9295 -1.103188 1.325812 
1 1 1   16    8   13 o   29.977   0.5599  900.243   33.561  880.002   47.518  920.391   47.408   29.640   0.8016   30.314   0.7819 -0.6737652 1.119807 
1 1 1   16    8   14 o   22.340   0.5436  499.508   24.273  524.776   34.802  475.573   33.871   22.890   0.7602   21.789   0.7772 1.100246 1.087203 
1 1 1   16    8   15 f   28.195   0.5614  796.580   31.651  773.559   44.508  820.133   45.019   27.782   0.8010   28.607   0.7868 -0.8252316 1.122832 
1 1 1   16    8   16 o   8.7982   0.8157   77.887   14.337   81.749   20.203   73.969   20.349   9.0194   1.1200   8.5769   1.1863 0.4424744 1.631449 
1 1 1   16    8   17 o   36.641   0.5964  1346.64   43.708  1355.84   61.805  1337.42   61.819   36.767   0.8405   36.515   0.8465 0.2514114 1.192893 
1 1 1   16    8   18 o   21.218   0.5551  452.035   23.501  414.222   33.103  490.462   33.370   20.320   0.8145   22.116   0.7544 -1.796066 1.110245 
1 1 1   16    8   19 o   28.308   0.5572  804.280   31.536  784.696   44.644  823.785   44.554   27.963   0.7983   28.654   0.7775 -0.6906071 1.114305 
1 1 1   16    8   20 o   31.819   0.5704  1016.44   36.297  1010.55   51.201  1022.38   51.465   31.726   0.8069   31.911   0.8064 -0.1852741 1.140769 
1 1 1   16    8   21 o   27.876   0.5571  780.356   31.052  756.012   43.765  805.037   44.066   27.437   0.7975   28.316   0.7781 -0.8785305 1.114247 
1 1 1   16    8   22 o   21.160   0.5503  449.397   23.284  441.633   32.628  457.455   33.238   20.973   0.7778   21.346   0.7786 -0.3722954 1.100541 
1 1 1   16    8   23 o   8.3817   0.8609   71.726   13.804   54.348   18.805   92.033   20.329   7.2100   1.3538   9.5534   1.0639 -2.343349 1.721859 
1 1 1   16    8   24 o   23.159   0.5494  539.066   25.443  541.365   35.826  536.726   36.140   23.209   0.7718   23.108   0.7820 0.1011963 1.098730 
1 1 1   16    8   25 o   18.310   0.5632  336.970   20.609  320.889   29.050  353.266   29.244   17.868   0.8129   18.751   0.7798 -0.8835754 1.126441 
1 1 1   16    8   26 o   17.505   0.5651  308.250   19.777  318.727   28.126  298.001   27.815   17.800   0.7900   17.209   0.8081 0.5908298 1.130164 
1 1 1   16    8   27 o   17.422   0.5760  305.673   20.064  301.313   28.570  309.916   28.184   17.298   0.8258   17.547   0.8031 -0.2484913 1.151947 
1 1 1   16    8   28 o   12.696   0.6522  163.048   16.522  172.390   23.092  153.250   23.650   13.074   0.8831   12.318   0.9600 0.7565651 1.304392 
1 1 1   16    8   29 o   20.934   0.5583  441.697   23.335  471.542   33.044  412.011   32.957   21.645   0.7633   20.223   0.8148 1.421501 1.116536 
1 1 1   16    8   30 o   16.130   0.7308  267.672   22.129  276.463   27.245  250.631   37.932   16.562   0.8225   15.699   1.2081 0.8634710 1.461545 
1 1 1   16    8   31 o   9.9802   0.9196  102.133   17.599  103.149   22.044  100.347   29.223   10.080   1.0935   9.8807   1.4788 0.1991072 1.839173 
1 1 1   16    8   32 o   16.300   0.7170  260.439   22.053  243.889   26.677  296.158   39.190   15.540   0.8583   17.059   1.1487 -1.518652 1.433930 
1 1 1   16    8   33 o   3.3143   1.4445  -2.5142   17.987   0.0000   0.0000  -2.5142   17.987  ?   ?    3.3143   1.4445      ?      ? 
1 1 1   16    8   34 o   3.2383   1.4115  -2.3939   17.181   0.0000   0.0000  -2.3939   17.181  ?   ?    3.2383   1.4115      ?      ? 
1 1 1   16    8   35 o   11.178   1.0393  127.419   23.234   0.0000   0.0000  127.419   23.234  ?   ?    11.178   1.0393      ?      ? 
1 1 1   16    8   36 o   20.129   0.8165  417.200   32.865  422.912   46.308  411.403   46.650   20.275   1.1420   19.984   1.1672 0.2902565 1.632931 
1 1 1   16    8   37 o   3.4746   1.1032  -8.5757   15.274 -12.7692   19.053  -1.0354   25.549   2.9925   1.3781   3.9568   1.7231 -0.9642940 2.206389 
1 1 1   16    8   38 f   5.9504   1.2525   39.314   15.657   39.300   19.616   39.337   25.991   5.9439   1.6102   5.9568   1.9190 -0.1288080E-01 2.505055 
1 1 1   16    8   39 o   6.7351   1.2352   52.925   16.274   45.291   28.766   56.519   19.735   6.2931   2.0180   7.1770   1.4251 -0.8838935 2.470497 
1 1 1   16    8   40 o   8.3862   1.0123   69.828   15.920  104.729   27.864   52.914   19.397   9.8734   1.4111   6.8990   1.4518 2.974376 2.024526 
1 1 1   16    8   41 o   3.6825   1.1028   4.6991   14.082  -6.3718   23.894   10.591   17.432   3.5463   1.5978   3.8186   1.5206 -0.2722077 2.205674 
1 1 1   16    8   42 o   6.1387   1.0991   48.794   15.119   17.682   26.026   64.643   18.575   4.5441   1.8410   7.7333   1.2010 -3.189266 2.198120 
1 1 1   16    8   43 o   3.6359   1.0632   7.3372   13.123  -9.5931   23.030   15.479   15.970   3.3034   1.5190   3.9685   1.4881 -0.6651046 2.126412 
1 1 1   16    8   44 o   6.7538   1.0035   52.978   13.602   31.167   18.425   79.103   20.165   5.0494   1.6146   8.4582   1.1920 -3.408844 2.006942 
1 1 1   16    8   45 o   10.508   0.7197  120.433   15.103  122.165   20.925  118.549   21.821   10.614   0.9857   10.403   1.0488 0.2115841 1.439336 
1 1 1   16    9    0 o   47.154   0.9164  2226.73   86.426  2226.73   86.426   0.0000   0.0000   47.154   0.9164  ?   ?       ?      ? 
1 1 1   16    9    1 o   12.724   0.8064  162.077   20.520  162.077   20.520   0.0000   0.0000   12.724   0.8064  ?   ?       ?      ? 
1 1 1   16    9    2 o   72.040   1.2309  5203.51  177.349  5203.51  177.349   0.0000   0.0000   72.040   1.2309  ?   ?       ?      ? 
1 1 1   16    9    3 o   60.861   1.0869  3711.73  132.298  3711.73  132.298   0.0000   0.0000   60.861   1.0869  ?   ?       ?      ? 
1 1 1   16    9    4 o   65.679   1.1523  4323.63  151.364  4323.63  151.364   0.0000   0.0000   65.679   1.1523  ?   ?       ?      ? 
1 1 1   16    9    5 o   58.297   1.0672  3412.14  124.355  3256.08  174.957  3571.50  176.788   56.946   1.5362   59.648   1.4819 -2.702873 2.134461 
1 1 1   16    9    6 o   11.813   0.8481  141.206   19.549  181.281   28.150  103.877   27.168   13.451   1.0464   10.176   1.3350 3.275168 1.696204 
1 1 1   16    9    7 o   57.086   1.0585  3276.42  120.710  3449.31  170.310  3101.88  171.113   58.608   1.4530   55.564   1.5398 3.044285 2.117091 
1 1 1   16    9    8 o   34.992   0.8171  1228.07   57.175  1249.82   80.736  1206.18   80.981   35.304   1.1435   34.680   1.1676 0.6238747 1.634219 
1 1 1   16    9    9 o   36.151   0.8397  1310.99   60.428  1148.76   84.142  1483.79   86.839   33.836   1.2434   38.466   1.1288 -4.630196 1.679303 
1 1 1   16    9   10 o   29.530   0.7975  876.722   46.956  948.046   66.088  804.006   66.730   30.750   1.0746   28.310   1.1785 2.439699 1.594909 
1 1 1   16    9   11 o   32.137   0.6927  1023.32   41.832  1001.27   50.803  1069.73   73.718   31.618   0.8034   32.655   1.1287 -1.037821 1.385444 
1 1 1   16    9   12 o   26.206   0.5466  687.722   28.644  680.661   40.143  695.047   40.886   26.070   0.7699   26.343   0.7760 -0.2737331 1.093148 
1 1 1   16    9   13 o   60.949   0.7808  3727.10   95.183  3749.26  134.644  3704.97  134.574   61.131   1.1013   60.768   1.1073 0.3632507 1.561688 
1 1 1   16    9   14 o   29.474   0.5583  870.488   32.911  872.872   46.758  868.148   46.333   29.514   0.7921   29.434   0.7871 0.7957649E-01 1.116667 
1 1 1   16    9   15 f   15.511   0.5974  241.079   18.519  229.021   25.844  253.805   26.551   15.112   0.8551   15.910   0.8344 -0.7977724 1.194739 
1 1 1   16    9   16 o   27.950   0.5583  783.240   31.206  786.041   43.878  780.373   44.392   28.001   0.7835   27.899   0.7956 0.1022243 1.116622 
1 1 1   16    9   17 o   50.285   0.6942  2539.83   69.809  2510.47   98.560  2569.40   98.891   49.993   0.9857   50.578   0.9776 -0.5851707 1.388312 
1 1 1   16    9   18 o   24.893   0.5487  621.872   27.302  598.764   38.635  644.922   38.586   24.429   0.7907   25.356   0.7609 -0.9272385 1.097369 
1 1 1   16    9   19 o   30.046   0.5624  906.614   33.762  855.841   47.640  957.845   47.855   29.198   0.8158   30.895   0.7745 -1.696955 1.124899 
1 1 1   16    9   20 o   22.850   0.5471  524.350   24.993  508.913   35.418  539.663   35.275   22.514   0.7866   23.187   0.7607 -0.6732025 1.094211 
1 1 1   16    9   21 o   16.371   0.5819  270.030   18.940  235.295   26.663  305.411   26.910   15.301   0.8713   17.442   0.7714 -2.140784 1.163713 
1 1 1   16    9   22 o   5.2033   0.9026   24.151   12.151  -6.8911   17.361   53.965   17.014   3.0944   1.3804   7.3122   1.1634 -4.217838 1.805290 
1 1 1   16    9   23 o   26.870   0.5551  725.804   29.819  741.108   41.951  710.176   42.392   27.158   0.7723   26.581   0.7974 0.5769920 1.110131 
1 1 1   16    9   24 o   24.639   0.5491  610.049   27.054  596.453   38.115  623.853   38.406   24.362   0.7823   24.917   0.7707 -0.5551052 1.098136 
1 1 1   16    9   25 o   12.328   0.6373  152.996   15.690  164.323   22.393  142.073   21.991   12.778   0.8762   11.877   0.9258 0.9009495 1.274674 
1 1 1   16    9   26 o   15.126   0.5976  230.656   18.061  238.418   25.294  222.582   25.798   15.388   0.8218   14.863   0.8679 0.5256071 1.195253 
1 1 1   16    9   27 o   18.681   0.5652  351.279   21.116  344.833   29.674  357.892   30.054   18.507   0.8017   18.855   0.7970 -0.3479099 1.130424 
1 1 1   16    9   28 o   23.965   0.5556  578.225   26.631  578.316   37.758  578.135   37.567   23.967   0.7877   23.964   0.7838 0.2954483E-02 1.111273 
1 1 1   16    9   29 o   25.244   0.5552  641.765   28.032  648.438   39.659  635.102   39.628   25.376   0.7814   25.112   0.7890 0.2640095 1.110471 
1 1 1   16    9   30 o   11.882   0.8032  140.385   18.331  133.205   22.681  153.910   31.128   11.475   0.9883   12.289   1.2665 -0.8143959 1.606424 
1 1 1   16    9   31 f   28.235   0.6872  797.334   36.568  778.378   44.535  836.560   64.065   27.782   0.8015   28.689   1.1166 -0.9065189 1.374447 
1 1 1   16    9   32 f   20.657   0.6778  425.825   26.641  412.101   32.714  452.849   45.905   20.208   0.8094   21.107   1.0875 -0.8986874 1.355628 
1 1 1   16    9   33 o   15.923   0.8666  256.535   27.599   0.0000   0.0000  256.535   27.599  ?   ?    15.923   0.8666      ?      ? 
1 1 1   16    9   34 o   14.160   0.8755  203.150   24.796   0.0000   0.0000  203.150   24.796  ?   ?    14.160   0.8755      ?      ? 
1 1 1   16    9   35 o   22.551   0.7934  514.732   35.784   0.0000   0.0000  514.732   35.784  ?   ?    22.551   0.7934      ?      ? 
1 1 1   16    9   36 o   6.8559   1.2686   50.955   19.234   81.887   27.670   22.036   26.754   8.6528   1.6593   5.0590   1.9196 3.593801 2.537294 
1 1 1   16    9   37 o   5.2667   1.2798   23.825   18.069   47.662   26.000   1.5584   25.129   6.5137   1.8869   4.0197   1.7296 2.494031 2.559669 
1 1 1   16    9   38 o   4.2797   1.2180  -0.1215   18.346   30.885   26.437 -28.9260   25.481   5.4515   1.9340   3.1078   1.4812 2.343606 2.436082 
1 1 1   16    9   39 o   7.0429   1.3142   57.356   18.777   58.393   26.924   56.374   26.200   7.1003   1.8701   6.9856   1.8471 0.1147065 2.628464 
1 1 1   16    9   40 o   3.8112   1.1115  -7.7127   14.197   28.002   25.328 -24.0742   17.143   5.1821   1.8861   2.4402   1.1766 2.741910 2.223003 
1 1 1   16    9   41 o   6.6163   0.9819   49.623   13.148   25.318   18.311   75.495   18.892   4.7912   1.6138   8.4415   1.1190 -3.650380 1.963827 
1 1 1   16    9   42 o   4.4819   1.0886   21.381   12.128   13.504   16.829   29.892   17.493   3.8997   1.5115   5.0641   1.5670 -1.164434 2.177188 
1 1 1   16    9   43 o   6.4640   1.0331   48.684   13.129   38.229   17.979   60.627   19.217   5.6551   1.5455   7.2728   1.3714 -1.617689 2.066292 
1 1 1   16    9   44 o   4.3242   1.0634   20.879   12.194   30.965   16.168   7.5694   18.573   5.0593   1.4944   3.5891   1.5133 1.470145 2.126818 
1 1 1   16    9   45 o   6.5986   1.1249   53.187   13.364   50.998   15.530   59.434   26.236   6.6434   1.2135   6.5538   1.8945 0.8960295E-01 2.249878 
1 1 1   16   10    0 o   32.464   0.7717  1054.99   50.104  1054.99   50.104   0.0000   0.0000   32.464   0.7717  ?   ?       ?      ? 
1 1 1   16   10    1 o   8.9885   0.9786   80.926   17.593   80.926   17.593   0.0000   0.0000   8.9885   0.9786  ?   ?       ?      ? 
1 1 1   16   10    2 o   60.575   1.0811  3676.73  130.970  3676.73  130.970   0.0000   0.0000   60.575   1.0811  ?   ?       ?      ? 
1 1 1   16   10    3 o   39.343   0.8413  1549.80   66.200  1549.80   66.200   0.0000   0.0000   39.343   0.8413  ?   ?       ?      ? 
1 1 1   16   10    4 o   68.505   1.1892  4705.04  162.938  4705.04  162.938   0.0000   0.0000   68.505   1.1892  ?   ?       ?      ? 
1 1 1   16   10    5 o   25.496   0.7457  651.979   37.989  667.785   53.009  635.288   54.470   25.815   1.0267   25.176   1.0818 0.6388187 1.491436 
1 1 1   16   10    6 o   52.067   0.9937  2721.98  103.469  2681.20  145.770  2763.38  146.892   51.673   1.4105   52.460   1.4000 -0.7875175 1.987364 
1 1 1   16   10    7 o   48.225   0.9508  2334.78   91.696  2336.86  129.133  2332.66  130.230   48.248   1.3382   48.202   1.3509 0.4513168E-01 1.901500 
1 1 1   16   10    8 o   45.400   0.9198  2068.80   83.496  2009.96  117.578  2128.65  118.591   44.747   1.3138   46.053   1.2875 -1.305679 1.839517 
1 1 1   16   10    9 o   16.332   0.8355  268.486   27.196  290.165   38.104  245.974   38.829   17.009   1.1201   15.656   1.2401 1.353871 1.671063 
1 1 1   16   10   10 o   14.964   0.7187  216.956   19.805  206.053   23.494  243.727   36.815   14.343   0.8190   15.585   1.1811 -1.242080 1.437317 
1 1 1   16   10   11 o   51.978   0.8602  2696.86   84.244  2667.32  102.844  2757.09  146.871   51.580   0.9969   52.376   1.4021 -0.7954826 1.720387 
1 1 1   16   10   12 o   43.210   0.6356  1871.20   54.928  1865.06   77.517  1877.40   77.843   43.139   0.8985   43.282   0.8993 -0.1423798 1.271184 
1 1 1   16   10   13 o   36.491   0.5938  1334.89   43.313  1388.57   61.436  1281.83   61.073   37.222   0.8253   35.760   0.8539 1.462059 1.187548 
1 1 1   16   10   14 o   28.378   0.5556  807.680   31.514  783.644   44.813  831.198   44.327   27.959   0.8014   28.798   0.7696 -0.8385773 1.111106 
1 1 1   16   10   15 o   25.407   0.5508  647.878   27.953  680.456   39.324  614.604   39.742   26.055   0.7546   24.759   0.8026 1.296593 1.101645 
1 1 1   16   10   16 o   15.931   0.5903  254.586   18.807  248.670   26.474  260.613   26.722   15.744   0.8407   16.119   0.8289 -0.3743639 1.180651 
1 1 1   16   10   17 o   10.840   0.6895  118.125   14.940  121.509   21.054  114.693   21.205   10.997   0.9572   10.682   0.9925 0.3147726 1.378911 
1 1 1   16   10   18 o   27.491   0.5562  758.472   30.581  767.651   43.274  749.314   43.223   27.658   0.7823   27.324   0.7909 0.3333969 1.112453 
1 1 1   16   10   19 o   20.733   0.5532  431.598   22.934  435.708   32.166  427.349   32.708   20.835   0.7719   20.632   0.7927 0.2029247 1.106449 
1 1 1   16   10   20 f   10.773   0.6943  117.489   14.848  132.760   20.880  101.867   21.118   11.490   0.9086   10.056   1.0501 1.434649 1.388590 
1 1 1   16   10   21 o   44.515   0.6500  1992.66   57.867  1965.99   81.703  2019.51   81.971   44.215   0.9239   44.815   0.9146 -0.6003075 1.300029 
1 1 1   16   10   22 o   22.322   0.5502  500.568   24.561  500.733   34.468  500.398   35.006   22.327   0.7719   22.317   0.7843 0.9105682E-02 1.100420 
1 1 1   16   10   23 o   22.741   0.5468  519.923   24.850  494.151   35.023  546.050   35.263   22.171   0.7898   23.312   0.7563 -1.140272 1.093567 
1 1 1   16   10   24 o   10.784   0.6928  117.058   14.936  112.903   20.766  121.511   21.498   10.586   0.9808   10.982   0.9788 -0.3963060 1.385610 
1 1 1   16   10   25 o   13.862   0.6071  193.340   16.824  201.245   24.199  185.945   23.406   14.136   0.8559   13.588   0.8613 0.5486012 1.214252 
1 1 1   16   10   26 o   13.593   0.6273  186.389   17.032  175.751   24.074  197.051   24.100   13.201   0.9118   13.984   0.8617 -0.7834110 1.254566 
1 1 1   16   10   27 o   16.427   0.5730  271.714   18.819  282.428   26.828  261.334   26.406   16.747   0.8010   16.107   0.8197 0.6401901 1.146043 
1 1 1   16   10   28 o   10.749   0.7349  118.006   15.404   86.761   21.418  151.488   22.171   9.2456   1.1583   12.252   0.9048 -3.006624 1.469761 
1 1 1   16   10   29 o   10.591   0.8436  108.359   17.388   89.915   21.752  141.008   28.941   9.4098   1.1558   11.772   1.2292 -2.362266 1.687299 
1 1 1   16   10   30 o   6.8397   1.1994   51.670   15.802   55.646   19.298   43.580   27.530   7.2608   1.3793   6.4185   1.9625 0.8422441 2.398733 
1 1 1   16   10   31 o   11.759   0.8300  135.343   18.543  124.399   22.528  158.332   32.651   11.077   1.0169   12.441   1.3122 -1.363797 1.660095 
1 1 1   16   10   32 o   15.258   1.2335  238.138   37.643   0.0000   0.0000  238.138   37.643  ?   ?    15.258   1.2335      ?      ? 
1 1 1   16   10   33 o   15.366   0.8437  238.822   25.929   0.0000   0.0000  238.822   25.929  ?   ?    15.366   0.8437      ?      ? 
1 1 1   16   10   34 o   14.584   0.8781  215.620   25.611   0.0000   0.0000  215.620   25.611  ?   ?    14.584   0.8781      ?      ? 
1 1 1   16   10   35 o   6.6119   1.0980   54.614   16.062   9.4420   27.805   77.234   19.676   4.5521   1.8803   8.6717   1.1345 -4.119579 2.196024 
1 1 1   16   10   36 o   3.7045   1.1258  -0.4736   13.988   8.5500   25.184  -4.4993   16.821   4.3233   1.7879   3.0856   1.3687 1.237790 2.251668 
1 1 1   16   10   37 o   9.1791   1.1121   97.369   18.219  110.348   22.632   73.471   30.709   10.335   1.0949   8.0231   1.9360 2.312065 2.224147 
1 1 1   16   10   38 f   4.1080   1.1850   9.8388   15.308   15.058   18.938   0.0008   26.000   4.2301   1.6126   3.9858   1.7369 0.2442913 2.370089 
1 1 1   16   10   39 o   5.7153   1.1874   39.114   15.380   49.757   18.802   17.586   26.739   6.6973   1.4460   4.7334   1.8837 1.963944 2.374764 
1 1 1   16   10   40 o   9.3459   0.7665   91.674   14.317   93.738   20.028   89.517   20.474   9.4638   1.0581   9.2279   1.1093 0.2358894 1.533070 
1 1 1   16   10   41 o   5.5174   0.8736   31.443   12.301   67.924   17.416  -4.8679   17.375   7.9962   1.0890   3.0387   1.3664 4.957553 1.747292 
1 1 1   16   10   42 o   11.592   0.6540  141.158   15.162  142.185   21.427  140.129   21.458   11.637   0.9207   11.547   0.9291 0.8954144E-01 1.308027 
1 1 1   16   10   43 o   7.1088   0.9841   59.626   13.497   70.062   18.216   46.922   20.097   8.0173   1.1360   6.2003   1.6073 1.817031 1.968277 
1 1 1   16   10   44 o   2.7102   0.9136 -19.0081   12.305 -25.8832   14.893  -4.2210   21.841   2.1049   1.0328   3.3154   1.5073 -1.210587 1.827163 
1 1 1   16   11    0 o   41.683   0.8582  1739.79   71.548  1739.79   71.548   0.0000   0.0000   41.683   0.8582  ?   ?       ?      ? 
1 1 1   16   11    1 o   25.713   0.7390  661.805   38.001  661.805   38.001   0.0000   0.0000   25.713   0.7390  ?   ?       ?      ? 
1 1 1   16   11    2 o   30.021   0.7607  902.248   45.673  902.248   45.673   0.0000   0.0000   30.021   0.7607  ?   ?       ?      ? 
1 1 1   16   11    3 o   22.864   0.7374  523.332   33.718  523.332   33.718   0.0000   0.0000   22.864   0.7374  ?   ?       ?      ? 
1 1 1   16   11    4 o   52.951   0.9943  2809.66  105.296  2809.66  105.296   0.0000   0.0000   52.951   0.9943  ?   ?       ?      ? 
1 1 1   16   11    5 o   20.360   0.7357  416.326   29.899  440.076   41.892  391.665   42.687   20.955   0.9996   19.766   1.0798 1.189743 1.471445 
1 1 1   16   11    6 o   15.689   0.7596  246.865   23.826  252.059   33.514  241.558   33.878   15.857   1.0568   15.522   1.0913 0.3350716 1.519117 
1 1 1   16   11    7 o   53.825   1.0158  2910.52  109.350  2873.76  154.061  2947.85  155.234   53.482   1.4403   54.168   1.4329 -0.6863022 2.031668 
1 1 1   16   11    8 o   22.490   0.7473  509.034   33.461  559.687   47.044  457.172   47.602   23.629   0.9955   21.350   1.1148 2.279869 1.494582 
1 1 1   16   11    9 o   12.881   0.9159  167.347   23.489  181.999   32.812  151.947   33.639   13.465   1.2184   12.297   1.3677 1.167829 1.831723 
1 1 1   16   11   10 o   16.313   0.6899  263.174   20.966  257.114   25.254  276.610   37.607   16.022   0.7881   16.604   1.1325 -0.5821934 1.379707 
1 1 1   16   11   11 f   37.854   0.7177  1400.29   51.488  1327.86   62.677  1550.59   90.292   36.402   0.8609   39.305   1.1486 -2.903103 1.435422 
1 1 1   16   11   12 o   20.898   0.5414  437.289   22.618  427.476   31.460  447.788   32.540   20.655   0.7615   21.140   0.7696 -0.4845924 1.082727 
1 1 1   16   11   13 o   47.688   0.6705  2282.05   63.949  2256.69   90.399  2307.45   90.475   47.422   0.9531   47.954   0.9434 -0.5320244 1.341049 
1 1 1   16   11   14 o   8.7959   0.7903   77.944   13.870   82.248   19.356   73.401   19.884   9.0480   1.0696   8.5439   1.1637 0.5040894 1.580567 
1 1 1   16   11   15 o   17.149   0.5634  294.941   19.320  286.232   27.253  303.740   27.393   16.894   0.8066   17.404   0.7870 -0.5102253 1.126892 
1 1 1   16   11   16 o   3.9230   1.0520   10.295   11.552   16.232   16.616   4.7408   16.073   4.3116   1.5329   3.5343   1.4412 0.7773190 2.103987 
1 1 1   16   11   17 o   20.239   0.5527  411.014   22.370  402.571   31.498  419.606   31.776   20.029   0.7863   20.449   0.7770 -0.4202251 1.105423 
1 1 1   16   11   18 o   27.612   0.5566  765.753   30.705  720.756   43.289  811.313   43.559   26.793   0.8078   28.432   0.7660 -1.639135 1.113287 
1 1 1   16   11   19 f   20.443   0.5505  419.455   22.499  403.909   31.523  435.599   32.123   20.056   0.7859   20.829   0.7711 -0.7735386 1.101009 
1 1 1   16   11   20 o   25.249   0.5480  640.136   27.666  652.921   39.024  627.215   39.229   25.503   0.7651   24.994   0.7848 0.5095844 1.095997 
1 1 1   16   11   21 o   27.366   0.5514  752.201   30.180  747.080   42.694  757.317   42.669   27.272   0.7827   27.459   0.7770 -0.1870995 1.102877 
1 1 1   16   11   22 o   2.6158   0.8609 -14.1914   10.960 -16.7631   15.462 -11.5942   15.538   2.5225   1.1878   2.7091   1.2464 -0.1865480 1.721776 
1 1 1   16   11   23 f   9.7840   0.7441   97.987   14.183   72.301   19.947  124.252   20.170   8.4570   1.1793   11.111   0.9077 -2.653981 1.488147 
1 1 1   16   11   24 o   6.2874   1.0376   42.009   12.838   37.146   18.421   46.601   17.901   5.9243   1.5403   6.6506   1.3905 -0.7262945 2.075131 
1 1 1   16   11   25 o   7.4568   0.9755   59.999   13.870   39.640   20.108   78.480   19.158   6.1073   1.6197   8.8064   1.0877 -2.699128 1.951072 
1 1 1   16   11   26 o   7.5384   0.9446   59.305   13.806   54.169   20.320   63.708   18.815   7.1542   1.4693   7.9227   1.1874 -0.7684951 1.889135 
1 1 1   16   11   27 o   13.287   0.6496  178.891   17.190  165.396   24.775  191.419   23.872   12.795   0.9682   13.779   0.8663 -0.9838400 1.299158 
1 1 1   16   11   28 o   13.395   0.7695  181.990   19.396  181.380   33.647  182.294   23.737   13.347   1.2605   13.442   0.8829 -0.9468269E-01 1.538941 
1 1 1   16   11   29 o   8.1613   1.2610   72.042   20.058   83.470   28.110   60.188   28.629   8.8645   1.6462   7.4581   1.9108 1.406419 2.522067 
1 1 1   16   11   30 o   41.816   0.9078  1786.92   75.864  1701.69  106.900  1873.40  107.681   40.793   1.3103   42.839   1.2568 -2.046471 1.815587 
1 1 1   16   11   31 f   18.975   0.8022  366.459   30.443  373.153   43.245  359.883   42.862   19.149   1.1292   18.802   1.1398 0.3466568 1.604471 
1 1 1   16   11   32 o   12.276   0.9487  152.821   23.292   0.0000   0.0000  152.821   23.292  ?   ?    12.276   0.9487      ?      ? 
1 1 1   16   11   33 o   7.8491   1.1681   63.787   16.680   74.565   30.227   59.069   20.001   8.2442   1.8755   7.4540   1.3928 0.7901874 2.336120 
1 1 1   16   11   34 o   7.2960   1.4536   57.108   20.466   0.0000   0.0000   57.108   20.466  ?   ?    7.2960   1.4536      ?      ? 
1 1 1   16   11   35 o   9.1742   1.0973   97.994   17.680   69.093   30.117  113.191   21.839   7.8386   1.9332   10.510   1.0390 -2.671263 2.194670 
1 1 1   16   11   36 o   16.860   0.7282  285.612   23.037  310.514   40.983  274.110   27.854   17.314   1.1835   16.406   0.8489 0.9081383 1.456497 
1 1 1   16   11   37 o   8.9918   1.1261   96.289   18.012  113.410   22.445   65.315   30.190   10.470   1.0718   7.5131   1.9809 2.957332 2.252281 
1 1 1   16   11   38 o   6.3528   1.2118   46.981   15.734   52.325   19.888   38.043   25.722   6.8708   1.4902   5.8349   1.9112 1.035876 2.423506 
1 1 1   16   11   39 o   8.4481   1.1137   88.325   16.430  103.001   19.924   57.131   29.047   9.9620   1.0000   6.9341   1.9903 3.027909 2.227365 
1 1 1   16   11   40 o   5.8908   1.0027   38.769   12.984   60.690   18.341   16.751   18.382   7.5448   1.2155   4.2369   1.5950 3.307919 2.005343 
1 1 1   16   11   41 o   11.038   0.6823  128.257   15.018  140.870   21.460  116.151   21.024   11.592   0.9256   10.484   1.0026 1.107868 1.364573 
1 1 1   16   11   42 o   3.9540   1.0156   13.229   11.438   26.951   16.198  -0.4174   16.153   4.8164   1.5108   3.0915   1.3575 1.724833 2.031107 
1 1 1   16   11   43 o   6.6147   1.0422   52.249   13.411   52.844   18.321   51.562   19.685   6.7003   1.4117   6.5290   1.5336 0.1712351 2.084422 
1 1 1   16   11   44 o   3.7700   1.0973   11.375   12.197   10.199   14.299   14.516   23.372   3.4479   1.3758   4.0920   1.7098 -0.6440198 2.194582 
1 1 1   16   12    0 o   28.417   0.7418  808.484   42.160  808.484   42.160   0.0000   0.0000   28.417   0.7418  ?   ?       ?      ? 
1 1 1   16   12    1 o   39.814   0.8398  1587.57   66.869  1587.57   66.869   0.0000   0.0000   39.814   0.8398  ?   ?       ?      ? 
1 1 1   16   12    2 o   91.446   1.5001  8403.25  274.356  8403.25  274.356   0.0000   0.0000   91.446   1.5001  ?   ?       ?      ? 
1 1 1   16   12    3 o   32.987   0.7848  1089.57   51.775  1089.57   51.775   0.0000   0.0000   32.987   0.7848  ?   ?       ?      ? 
1 1 1   16   12    4 o   20.016   0.7476  401.148   29.928  401.148   29.928   0.0000   0.0000   20.016   0.7476  ?   ?       ?      ? 
1 1 1   16   12    5 o   30.029   0.7712  904.135   46.306  901.649   64.812  906.726   66.183   29.987   1.0807   30.070   1.1005 -0.8281326E-01 1.542361 
1 1 1   16   12    6 o   26.087   0.7535  682.787   39.286  696.832   54.925  668.074   56.216   26.363   1.0417   25.810   1.0890 0.5528507 1.507023 
1 1 1   16   12    7 o   35.898   0.8233  1293.00   59.107  1285.23   83.097  1300.94   84.092   35.789   1.1609   36.007   1.1677 -0.2173538 1.646607 
1 1 1   16   12    8 o   32.819   0.8046  1079.04   52.725  993.575   73.153  1171.44   76.059   31.466   1.1624   34.172   1.1129 -2.705513 1.609257 
1 1 1   16   12    9 o   18.534   0.7950  344.555   29.458  341.177   41.060  348.138   42.286   18.441   1.1133   18.627   1.1351 -0.1859665 1.589918 
1 1 1   16   12   10 o   15.216   0.7073  225.096   19.922  214.248   23.739  250.928   36.634   14.623   0.8117   15.809   1.1586 -1.186204 1.414667 
1 1 1   16   12   11 o   7.5300   1.1168   69.021   14.603   80.455   16.944   35.994   28.796   8.9553   0.9460   6.1046   2.0233 2.850772 2.233500 
1 1 1   16   12   12 o   36.723   0.5920  1352.41   43.472  1327.20   61.505  1377.57   61.452   36.380   0.8453   37.066   0.8290 -0.6859283 1.183944 
1 1 1   16   12   13 o   26.125   0.5473  684.644   28.578  656.487   40.510  712.540   40.322   25.589   0.7916   26.662   0.7562 -1.073063 1.094694 
1 1 1   16   12   14 o   32.804   0.5706  1079.29   37.437  1085.22   52.983  1073.37   52.904   32.895   0.8053   32.714   0.8086 0.1805305 1.141220 
1 1 1   16   12   15 o   12.230   0.6408  150.460   15.565  128.446   21.740  173.613   22.294   11.307   0.9613   13.152   0.8476 -1.845353 1.281615 
1 1 1   16   12   16 o   21.944   0.5425  483.502   23.790  466.270   33.855  500.310   33.437   21.556   0.7853   22.332   0.7486 -0.7765160 1.084957 
1 1 1   16   12   17 o   19.430   0.5458  379.009   21.197  393.815   30.011  364.271   29.943   19.810   0.7575   19.050   0.7859 0.7601223 1.091532 
1 1 1   16   12   18 o   21.551   0.5420  466.330   23.358  458.339   33.072  474.282   32.993   21.366   0.7739   21.736   0.7589 -0.3701000 1.083965 
1 1 1   16   12   19 o   18.033   0.5615  327.207   20.194  299.454   28.607  354.776   28.512   17.266   0.8284   18.800   0.7583 -1.534163 1.123073 
1 1 1   16   12   20 o   22.978   0.5441  530.566   24.986  510.066   35.492  550.706   35.180   22.535   0.7875   23.421   0.7511 -0.8851662 1.088208 
1 1 1   16   12   21 o   11.183   0.7022  125.615   15.654  140.977   22.837  111.999   21.499   11.829   0.9653   10.538   1.0200 1.290148 1.404415 
1 1 1   16   12   22 o   7.0414   0.9788   52.177   13.416   41.220   19.391   62.238   18.581   6.2385   1.5587   7.8444   1.1843 -1.605906 1.957554 
1 1 1   16   12   23 o   4.0471   1.0031   9.3479   12.042 -12.8733   17.853   27.899   16.312   2.9171   1.3399   5.1771   1.4931 -2.260002 2.006136 
1 1 1   16   12   24 o   14.565   0.7304  215.805   20.144  209.913   34.302  218.906   24.887   14.386   1.1922   14.743   0.8440 -0.3566732 1.460711 
1 1 1   16   12   25 o   15.219   0.7043  227.579   20.544  256.168   35.241  212.861   25.285   15.904   1.1079   14.533   0.8699 1.371487 1.408635 
1 1 1   16   12   26 f   17.370   0.7054  310.749   22.872  288.381   39.537  322.000   28.041   16.855   1.1728   17.884   0.7840 -1.028904 1.410707 
1 1 1   16   12   27 o   5.5772   1.2195   28.813   14.728   45.718   24.934   19.754   18.253   6.5421   1.8326   4.6122   1.6094 1.929873 2.438980 
1 1 1   16   12   28 o   8.6159   1.0137   75.675   16.320   82.304   27.752   72.170   20.178   8.8066   1.6359   8.4252   1.1975 0.3813725 2.027309 
1 1 1   16   12   29 o   13.903   0.8929  198.220   24.613  228.035   34.849  168.543   34.768   14.972   1.1638   12.833   1.3546 2.138892 1.785832 
1 1 1   16   12   30 o   6.2208   1.2402   40.101   15.365   37.502   18.707   45.488   26.937   5.9217   1.5584   6.5199   1.9298 -0.5982285 2.480428 
1 1 1   16   12   31 o   14.782   0.7968  235.979   21.289  258.991   25.967  188.804   37.179   16.014   0.8108   13.549   1.3720 2.464518 1.593644 
1 1 1   16   12   32 o   8.2525   1.0504   69.022   16.245   80.974   27.908   62.897   19.978   8.6763   1.6689   7.8288   1.2759 0.8475723 2.100770 
1 1 1   16   12   33 o   12.764   0.7978  159.759   19.481  190.253   33.860  144.671   23.817   13.606   1.2443   11.922   0.9989 1.684043 1.595638 
1 1 1   16   12   34 o   5.7745   1.5818   36.231   18.807   0.0000   0.0000   36.231   18.807  ?   ?    5.7745   1.5818      ?      ? 
1 1 1   16   12   35 o   7.0509   1.1828   51.617   15.718   67.377   27.507   43.976   19.153   7.7674   1.8050   6.3344   1.5292 1.432986 2.365681 
1 1 1   16   12   36 o   15.932   0.7746  275.291   22.602  225.303   38.753  301.060   27.824   14.666   1.3212   17.199   0.8089 -2.532768 1.549162 
1 1 1   16   12   37 o   6.6051   1.2491   51.925   17.344   63.447   22.116   33.520   27.952   7.5845   1.5111   5.6257   1.9894 1.958807 2.498229 
1 1 1   16   12   38 o   12.651   0.7811  164.854   19.139  158.833   24.049  175.253   31.605   12.400   0.9698   12.903   1.2248 -0.5029764 1.562204 
1 1 1   16   12   39 o   6.1771   1.0976   48.217   14.929   63.340   18.101   16.046   26.401   7.7469   1.1683   4.6073   1.8586 3.139612 2.195251 
1 1 1   16   12   40 o   8.5238   0.8534   79.933   13.797   61.451   19.709   97.697   19.322   7.4028   1.3820   9.6448   1.0017 -2.241978 1.706833 
1 1 1   16   12   41 o   6.1558   1.0215   43.930   12.380   47.514   17.430   40.282   17.586   6.4412   1.3935   5.8705   1.4941 0.5707493 2.043055 
1 1 1   16   12   42 o   3.1934   0.9647   2.5218   11.063   7.7582   15.699  -2.6427   15.591   3.4558   1.4185   2.9310   1.3078 0.5247877 1.929398 
1 1 1   16   12   43 o   5.2863   1.1633   32.946   12.456   30.747   14.443   39.330   24.606   5.0855   1.3833   5.4872   1.8707 -0.4016771 2.326618 
1 1 1   16   12   44 o   6.3108   1.0728   38.866   13.148   20.655   15.392   88.018   25.287   4.1883   1.4768   8.4333   1.5566 -4.245072 2.145643 
1 1 1   16   13    0 o   16.354   0.7405  267.767   24.220  267.767   24.220   0.0000   0.0000   16.354   0.7405  ?   ?       ?      ? 
1 1 1   16   13    1 o   8.2028   1.0092   67.441   16.557   67.441   16.557   0.0000   0.0000   8.2028   1.0092  ?   ?       ?      ? 
1 1 1   16   13    2 o   41.212   0.8532  1701.28   70.327  1701.28   70.327   0.0000   0.0000   41.212   0.8532  ?   ?       ?      ? 
1 1 1   16   13    3 o   43.103   0.8775  1861.32   75.646  1861.32   75.646   0.0000   0.0000   43.103   0.8775  ?   ?       ?      ? 
1 1 1   16   13    4 o   12.909   0.8169  166.915   21.090  166.915   21.090   0.0000   0.0000   12.909   0.8169  ?   ?       ?      ? 
1 1 1   16   13    5 o   63.884   1.1451  4112.36  146.146  4305.18  205.837  3916.33  207.537   65.408   1.5735   62.361   1.6640 3.046875 2.290142 
1 1 1   16   13    6 o   42.877   0.8895  1845.59   76.271  1813.56  107.017  1878.66  108.730   42.499   1.2590   43.256   1.2568 -0.7563972 1.778996 
1 1 1   16   13    7 o   30.018   0.7739  903.718   46.457  886.621   65.210  921.339   66.201   29.729   1.0967   30.306   1.0922 -0.5768623 1.547818 
1 1 1   16   13    8 o   37.260   0.8472  1394.97   62.779  1208.66   87.518  1592.47   90.105   34.687   1.2615   39.833   1.1310 -5.146030 1.694338 
1 1 1   16   13    9 o   24.551   0.7751  605.397   38.040  613.138   53.218  597.310   54.394   24.713   1.0767   24.389   1.1151 0.3245239 1.550100 
1 1 1   16   13   10 o   26.499   0.6547  681.737   32.691  640.412   39.492  771.695   58.267   25.277   0.7812   27.721   1.0509 -2.444214 1.309479 
1 1 1   16   13   11 o   38.567   0.7287  1465.53   53.000  1412.12   64.390  1577.75   93.332   37.523   0.8580   39.612   1.1781 -2.088398 1.457413 
1 1 1   16   13   12 o   31.986   0.5667  1026.42   36.213  1084.53   51.335  968.861   51.091   32.890   0.7804   31.082   0.8219 1.807718 1.133367 
1 1 1   16   13   13 o   29.575   0.5546  877.516   32.785  843.543   46.376  911.456   46.353   29.001   0.7996   30.149   0.7687 -1.148186 1.109172 
1 1 1   16   13   14 o   33.457   0.5737  1123.63   38.372  1084.11   54.312  1163.03   54.222   32.867   0.8262   34.047   0.7963 -1.179581 1.147476 
1 1 1   16   13   15 o   32.707   0.5704  1073.74   37.312  1064.68   52.696  1082.85   52.840   32.568   0.8090   32.846   0.8044 -0.2775154 1.140829 
1 1 1   16   13   16 o   24.326   0.5425  594.283   26.375  569.911   37.385  618.437   37.217   23.827   0.7845   24.825   0.7496 -0.9977951 1.085023 
1 1 1   16   13   17 o   20.256   0.5607  412.974   22.661  393.006   32.652  431.531   31.476   19.779   0.8254   20.733   0.7591 -0.9540443 1.121375 
1 1 1   16   13   18 o   27.633   0.5577  766.910   30.812  753.881   43.836  779.632   43.318   27.399   0.8000   27.867   0.7772 -0.4672832 1.115366 
1 1 1   16   13   19 o   37.008   0.5994  1376.42   44.363  1386.37   62.891  1366.57   62.589   37.142   0.8466   36.875   0.8487 0.2665443 1.198763 
1 1 1   16   13   20 o   11.756   0.8635  150.250   18.218  113.984   31.681  168.165   22.267   10.582   1.4970   12.929   0.8611 -2.347759 1.726955 
1 1 1   16   13   21 o   19.785   0.6795  395.343   25.200  391.788   44.017  397.076   30.735   19.692   1.1177   19.877   0.7731 -0.1857338 1.358995 
1 1 1   16   13   22 o   9.7419   0.9897  107.368   16.658   73.205   28.164  125.749   20.659   8.3077   1.7503   11.176   0.9242 -2.868518 1.979319 
1 1 1   16   13   23 o   14.876   0.7082  221.052   19.998  231.156   34.506  215.942   24.539   15.108   1.1420   14.645   0.8378 0.4630690 1.416355 
1 1 1   16   13   24 f   6.2144   1.1532   43.292   14.477   29.055   24.971   50.499   17.768   5.4959   1.8845   6.9329   1.3298 -1.437009 2.306407 
1 1 1   16   13   25 o   8.7108   0.9434   74.558   15.845   87.781   26.980   67.596   19.577   9.2634   1.4563   8.1583   1.1998 1.105091 1.886884 
1 1 1   16   13   26 o   18.081   0.5799  329.419   20.951  328.387   30.238  330.372   29.056   18.051   0.8376   18.111   0.8022 -0.6030083E-01 1.159731 
1 1 1   16   13   27 o   29.711   0.5717  890.035   33.951  863.840   48.415  915.378   47.622   29.276   0.8269   30.147   0.7898 -0.8709927 1.143485 
1 1 1   16   13   28 o   23.866   0.5608  574.543   26.737  551.137   38.139  597.163   37.493   23.382   0.8156   24.349   0.7699 -0.9673843 1.121557 
1 1 1   16   13   29 o   13.885   0.8177  204.554   21.311  225.448   26.828  168.825   35.082   14.935   0.8981   12.835   1.3666 2.099999 1.635339 
1 1 1   16   13   30 o   5.1420   1.2437   24.877   14.727   22.593   18.047   29.431   25.482   4.7850   1.6022   5.4990   1.9026 -0.7139716 2.487346 
1 1 1   16   13   31 o   7.4404   1.3074   60.626   19.424   66.484   27.198   54.528   27.751   7.8183   1.7794   7.0625   1.9160 0.7558460 2.614812 
1 1 1   16   13   32 o   9.9521   0.9424  101.088   17.665  104.989   30.856   99.187   21.545   10.045   1.5358   9.8589   1.0927 0.1864252 1.884853 
1 1 1   16   13   33 o   10.442   0.8559  105.158   17.211  139.538   29.662   87.707   21.133   11.633   1.2749   9.2504   1.1423 2.382626 1.711761 
1 1 1   16   13   34 o   5.6727   1.2296   35.632   15.157   26.730   26.404   40.007   18.510   5.2953   1.9260   6.0501   1.5290 -0.7547264 2.459156 
1 1 1   16   13   35 o   6.0200   1.2571   37.796   15.609   49.648   26.640   31.601   19.261   6.6425   1.9059   5.3976   1.6397 1.244894 2.514126 
1 1 1   16   13   36 o   3.2891   1.0420  -6.3647   14.134 -20.1131   24.013   0.9242   17.484   3.2058   1.5002   3.3725   1.4467 -0.1667657 2.084094 
1 1 1   16   13   37 o   4.1404   1.1519   11.416   14.782   21.504   18.844  -4.7238   23.835   4.6287   1.6338   3.6520   1.6242 0.9767096 2.303758 
1 1 1   16   13   38 o   8.5514   1.1072   88.001   16.937  102.539   21.007   61.001   28.628   9.9193   1.0589   7.1834   1.9449 2.735859 2.214488 
1 1 1   16   13   39 f   6.2100   1.1872   43.413   14.622   39.294   18.202   50.907   24.551   5.8638   1.5343   6.5561   1.8120 -0.6923175 2.374337 
1 1 1   16   13   40 o   5.4181   1.0713   34.226   12.073   32.559   17.093   35.885   17.054   5.2854   1.5296   5.5508   1.5004 -0.2654200 2.142616 
1 1 1   16   13   41 o   2.9151   0.9116  -6.3670   11.118 -19.1959   15.470   7.3383   15.990   2.3582   1.1321   3.4720   1.4291 -1.113746 1.823149 
1 1 1   16   13   42 o   8.1270   1.0875   83.422   15.569   92.110   18.808   64.510   27.748   9.2556   1.0161   6.9983   1.9232 2.257289 2.175057 
1 1 1   16   13   43 o   7.6611   1.0090   63.878   13.672   56.742   15.950   83.641   26.545   7.1710   1.1121   8.1511   1.6840 -0.9800220 2.018090 
1 1 1   16   14    0 o   67.841   1.1741  4618.36  159.309  4618.36  159.309   0.0000   0.0000   67.841   1.1741  ?   ?       ?      ? 
1 1 1   16   14    1 o   24.134   0.7254  583.207   35.011  583.207   35.011   0.0000   0.0000   24.134   0.7254  ?   ?       ?      ? 
1 1 1   16   14    2 o   33.601   0.7850  1130.84   52.754  1130.84   52.754   0.0000   0.0000   33.601   0.7850  ?   ?       ?      ? 
1 1 1   16   14    3 o   48.530   0.9378  2360.53   91.022  2360.53   91.022   0.0000   0.0000   48.530   0.9378  ?   ?       ?      ? 
1 1 1   16   14    4 o   44.952   0.8997  2024.93   80.889  2024.93   80.889   0.0000   0.0000   44.952   0.8997  ?   ?       ?      ? 
1 1 1   16   14    5 o   25.284   0.7589  643.370   38.196  714.607   53.978  571.922   54.057   26.695   1.0110   23.873   1.1322 2.821741 1.517877 
1 1 1   16   14    6 o   21.558   0.7297  466.692   31.426  481.043   43.898  451.606   45.009   21.900   1.0023   21.215   1.0608 0.6844711 1.459350 
1 1 1   16   14    7 o   30.364   0.7801  927.132   47.303  968.450   66.215  884.070   67.599   31.060   1.0659   29.668   1.1393 1.392084 1.560163 
1 1 1   16   14    8 o   33.935   0.8132  1156.10   55.101  1065.69   76.668  1252.70   79.245   32.560   1.1773   35.310   1.1221 -2.749722 1.626443 
1 1 1   16   14    9 o   22.392   0.7706  503.414   34.452  463.832   48.048  545.299   49.426   21.484   1.1182   23.300   1.0607 -1.816154 1.541239 
1 1 1   16   14   10 o   20.185   0.6509  389.729   24.548  358.728   29.323  462.351   44.881   18.917   0.7751   21.454   1.0460 -2.537254 1.301851 
1 1 1   16   14   11 o   22.589   0.6545  503.715   27.647  488.945   33.370  536.046   49.372   22.084   0.7555   23.094   1.0689 -1.010027 1.308980 
1 1 1   16   14   12 o   21.450   0.5356  461.393   22.972  452.131   32.446  470.703   32.530   21.233   0.7640   21.666   0.7507 -0.4327564 1.071138 
1 1 1   16   14   13 o   25.665   0.5492  659.969   28.149  712.419   40.548  611.178   39.108   26.650   0.7608   24.680   0.7923 1.969341 1.098416 
1 1 1   16   14   14 o   17.273   0.5655  300.036   19.487  289.290   28.240  309.806   26.925   16.974   0.8318   17.571   0.7662 -0.5969334 1.130923 
1 1 1   16   14   15 f   13.642   0.6126  186.228   16.641  212.285   24.320  163.288   22.820   14.538   0.8364   12.746   0.8951 1.791720 1.225119 
1 1 1   16   14   16 o   21.679   0.6724  478.020   27.283  457.912   47.379  487.996   33.371   21.310   1.1116   22.048   0.7568 -0.7377224 1.344777 
1 1 1   16   14   17 o   20.741   0.6860  443.953   26.425  401.791   45.821  464.964   32.346   19.958   1.1479   21.523   0.7514 -1.564636 1.371979 
1 1 1   16   14   18 o   17.615   0.7075  323.092   23.033  283.291   39.920  342.954   28.201   16.748   1.1918   18.481   0.7629 -1.733150 1.415058 
1 1 1   16   14   19 o   19.993   0.6703  400.791   25.301  408.125   43.874  397.136   30.969   20.107   1.0910   19.880   0.7789 0.2264633 1.340541 
1 1 1   16   14   20 o   16.040   0.7359  271.347   21.666  228.172   37.514  292.957   26.540   15.008   1.2498   17.073   0.7772 -2.065128 1.471774 
1 1 1   16   14   21 o   14.031   0.7645  205.306   19.786  180.702   34.442  217.427   24.174   13.356   1.2894   14.707   0.8219 -1.350549 1.529021 
1 1 1   16   14   22 o   4.0593   1.0745   12.752   11.837   9.0576   17.614   15.795   15.985   3.8964   1.5357   4.2221   1.5032 -0.3257570 2.148998 
1 1 1   16   14   23 o   25.693   0.5536  664.415   28.439  652.749   40.412  675.860   40.027   25.468   0.7934   25.919   0.7722 -0.4512749 1.107134 
1 1 1   16   14   24 o   19.818   0.5630  396.124   22.275  377.559   31.953  413.676   31.069   19.360   0.8252   20.275   0.7662 -0.9149971 1.126056 
1 1 1   16   14   25 o   5.4607   1.1407   31.157   13.285   31.661   19.716   30.738   17.979   5.5100   1.6556   5.4113   1.5695 0.9865904E-01 2.281308 
1 1 1   16   14   26 o   34.997   0.5925  1235.18   41.450  1197.53   58.840  1272.27   58.400   34.462   0.8537   35.532   0.8218 -1.070038 1.184968 
1 1 1   16   14   27 o   13.069   0.6687  172.738   17.416  171.053   25.673  174.174   23.705   13.004   0.9872   13.134   0.9024 -0.1304502 1.337472 
1 1 1   16   14   28 o   4.6261   1.2250   17.092   14.988   15.908   19.145   18.966   24.089   4.3981   1.6332   4.8540   1.8261 -0.4558573 2.449917 
1 1 1   16   14   29 f   4.5395   1.1169   14.677   15.096   34.839   19.094 -18.9336   24.653   5.7190   1.6042   3.3600   1.5545 2.358971 2.233819 
1 1 1   16   14   30 o   9.5312   0.9095   86.539   16.657   69.920   20.398  119.799   28.857   8.2651   1.2340   10.797   1.3363 -2.532155 1.818913 
1 1 1   16   14   31 o   13.634   0.8030  197.856   20.293  166.378   34.427  214.617   25.122   12.708   1.3546   14.561   0.8626 -1.852768 1.605922 
1 1 1   16   14   32 o   15.002   0.7323  225.415   21.089  243.851   35.750  215.576   26.116   15.428   1.1586   14.576   0.8958 0.8517914 1.464563 
1 1 1   16   14   33 o   5.1853   1.2582   24.432   14.940   36.905   26.614   18.694   18.052   5.8984   1.9447   4.4723   1.5969 1.426032 2.516305 
1 1 1   16   14   34 o   12.792   0.8292  174.364   19.677  154.081   33.798  184.763   24.201   12.126   1.3937   13.459   0.8990 -1.333450 1.658488 
1 1 1   16   14   35 o   5.5532   1.2319   29.045   14.813   49.978   26.071   19.064   18.001   6.6445   1.8783   4.4618   1.5945 2.182710 2.463844 
1 1 1   16   14   36 o   7.5369   1.1739   60.151   16.316   75.505   29.132   53.133   19.695   8.1304   1.8351   6.9434   1.4644 1.186993 2.347727 
1 1 1   16   14   37 o   12.546   0.9398  168.715   23.190  201.602   32.761  135.686   32.831   13.860   1.1818   11.232   1.4615 2.628552 1.879524 
1 1 1   16   14   38 o   7.4736   1.1383   65.800   16.110   72.909   19.985   52.609   27.222   8.2969   1.2044   6.6503   1.9319 1.646573 2.276600 
1 1 1   16   14   39 o   5.6026   0.9911   17.651   14.043 -12.6446   17.047   81.614   24.770   2.7354   1.2747   8.4698   1.5180 -5.734360 1.982239 
1 1 1   16   14   40 o   3.7675   1.0233   10.035   11.692  -2.2624   16.576   22.212   16.495   3.0586   1.3576   4.4765   1.5316 -1.417934 2.046679 
1 1 1   16   14   41 o   3.5291   1.0093   7.0472   11.578   16.893   16.424  -2.6805   16.325   4.0622   1.5118   2.9961   1.3375 1.066051 2.018522 
1 1 1   16   14   42 o   3.8793   1.4261   15.896   14.532   15.896   14.532   0.0000   0.0000   3.8793   1.4261  ?   ?       ?      ? 
1 1 1   16   14   43 o   7.7512   1.0445   66.031   16.193   66.031   16.193   0.0000   0.0000   7.7512   1.0445  ?   ?       ?      ? 
1 1 1   16   15    0 o   47.350   1.2957  2252.13  122.700  2252.13  122.700   0.0000   0.0000   47.350   1.2957  ?   ?       ?      ? 
1 1 1   16   15    1 o   28.262   1.0477  801.148   59.221  801.148   59.221   0.0000   0.0000   28.262   1.0477  ?   ?       ?      ? 
1 1 1   16   15    2 o   47.460   1.3043  2263.50  123.809  2263.50  123.809   0.0000   0.0000   47.460   1.3043  ?   ?       ?      ? 
1 1 1   16   15    3 o   29.777   0.7593  888.249   45.220  888.249   45.220   0.0000   0.0000   29.777   0.7593  ?   ?       ?      ? 
1 1 1   16   15    4 o   11.076   0.8635  122.993   19.129  122.993   19.129   0.0000   0.0000   11.076   0.8635  ?   ?       ?      ? 
1 1 1   16   15    5 o   16.704   0.7635  280.125   25.489  282.822   36.856  277.652   35.289   16.780   1.0982   16.629   1.0611 0.1516323 1.527065 
1 1 1   16   15    6 o   37.621   0.8369  1423.77   62.933  1453.37   88.127  1392.96   89.902   38.025   1.1588   37.218   1.2078 0.8069763 1.673799 
1 1 1   16   15    7 o   9.0540   0.8928   82.645   16.137   86.199   22.485   78.869   23.174   9.2573   1.2144   8.8508   1.3091 0.4065323 1.785689 
1 1 1   16   15    8 o   23.320   0.7771  546.752   36.227  557.610   50.822  535.535   51.654   23.557   1.0787   23.082   1.1189 0.4751930 1.554226 
1 1 1   16   15    9 o   44.350   0.9224  1981.66   81.810  2012.36  115.870  1951.14  115.523   44.695   1.2962   44.005   1.3126 0.6891022 1.844768 
1 1 1   16   15   10 o   8.1501   1.0204   68.341   14.587   68.360   17.220   68.291   27.444   8.2467   1.0441   8.0535   1.7536 0.1932125 2.040855 
1 1 1   16   15   11 o   24.945   0.5416  624.196   26.986  665.502   38.468  584.170   37.868   25.760   0.7467   24.131   0.7846 1.629011 1.083121 
1 1 1   16   15   12 o   40.925   0.7564  1680.73   58.420  1700.91  101.250  1670.65   71.528   41.066   1.2328   40.785   0.8769 0.2808456 1.512836 
1 1 1   16   15   13 o   28.090   0.6740  796.361   35.534  784.547   61.830  802.188   43.421   27.907   1.1078   28.273   0.7679 -0.3660507 1.347921 
1 1 1   16   15   14 o   7.0694   1.0865   55.973   14.337   39.250   25.255   63.925   17.416   6.1742   1.8779   7.9646   1.0933 -1.790356 2.173034 
1 1 1   16   15   15 o   25.190   0.6703  647.951   31.651  610.250   54.546  667.090   38.863   24.602   1.1086   25.779   0.7538 -1.177172 1.340566 
1 1 1   16   15   16 o   5.4159   1.2858   28.109   16.714   34.988   22.630   19.853   24.791   5.8379   1.7781   4.9939   1.8577 0.8439779 2.571501 
1 1 1   16   15   17 o   32.178   0.8115  1045.23   52.191  995.145   73.396  1096.47   74.230   31.393   1.1690   32.964   1.1259 -1.570988 1.623055 
1 1 1   16   15   18 o   33.772   0.7091  1139.22   45.379  1117.19   55.627  1183.03   78.457   33.330   0.8345   34.213   1.1466 -0.8826981 1.418107 
1 1 1   16   15   19 o   23.188   0.6759  538.904   29.767  532.685   36.643  550.968   51.041   23.020   0.7959   23.357   1.0926 -0.3377590 1.351768 
1 1 1   16   15   20 o   20.172   0.6876  414.085   26.042  422.422   31.942  397.558   44.974   20.504   0.7789   19.839   1.1335 0.6648884 1.375286 
1 1 1   16   15   21 o   13.399   0.6228  180.833   16.614  204.556   23.889  158.608   23.122   14.255   0.8379   12.543   0.9217 1.711392 1.245658 
1 1 1   16   15   22 o   16.769   0.5789  283.585   19.377  274.069   28.002  292.328   26.841   16.495   0.8488   17.044   0.7874 -0.5492325 1.157788 
1 1 1   16   15   23 o   9.2242   0.7739   85.974   14.245   88.995   21.004   83.401   19.384   9.3710   1.1207   9.0773   1.0677 0.2937565 1.547899 
1 1 1   16   15   24 o   13.351   0.6301  180.205   16.753  174.939   24.653  184.723   22.836   13.163   0.9365   13.538   0.8434 -0.3753548 1.260245 
1 1 1   16   15   25 o   27.477   0.5622  760.887   30.873  740.446   44.042  780.635   43.289   27.110   0.8123   27.844   0.7773 -0.7347126 1.124307 
1 1 1   16   15   26 o   5.5309   1.1216   32.539   13.392   22.760   19.910   40.619   18.098   4.8877   1.6823   6.1740   1.4840 -1.286252 2.243293 
1 1 1   16   15   27 o   9.7072   0.7884   96.008   15.237   92.498   22.394   99.034   20.792   9.5331   1.1745   9.8813   1.0521 -0.3481827 1.576829 
1 1 1   16   15   28 o   19.170   0.7099  375.720   26.019  384.150   32.570  360.850   43.257   19.509   0.8347   18.830   1.1486 0.6785812 1.419881 
1 1 1   16   15   29 o   12.990   0.8499  181.806   20.468  203.579   25.646  143.605   33.971   14.181   0.9043   11.800   1.4394 2.380609 1.699895 
1 1 1   16   15   30 f   19.105   0.6910  369.539   24.853  367.438   30.374  373.796   43.231   19.072   0.7963   19.139   1.1294 -0.6701088E-01 1.381905 
1 1 1   16   15   31 o   6.0370   1.1653   42.209   14.805   22.820   26.094   51.414   17.979   5.1219   1.9057   6.9521   1.3417 -1.830117 2.330642 
1 1 1   16   15   32 o   5.7279   1.2444   34.570   15.188   37.385   25.369   32.998   18.962   5.9202   1.8948   5.5356   1.6136 0.3845859 2.488760 
1 1 1   16   15   33 o   19.005   0.7143  376.727   25.364  349.876   43.696  390.373   31.149   18.399   1.1875   19.611   0.7942 -1.212429 1.428566 
1 1 1   16   15   34 o   6.0200   1.2316   36.796   15.233   54.211   26.077   27.775   18.769   6.9332   1.8473   5.1068   1.6292 1.826442 2.463101 
1 1 1   16   15   35 o   7.6130   1.1246   72.695   15.948   38.966   27.857   89.139   19.451   5.9401   1.9906   9.2860   1.0473 -3.345857 2.249289 
1 1 1   16   15   36 o   14.235   0.7823  216.447   20.615  195.031   35.706  227.156   25.248   13.576   1.3150   14.893   0.8476 -1.316580 1.564538 
1 1 1   16   15   37 o   4.6088   1.2620   18.280   16.722   12.896   24.222   23.182   23.114   4.3675   1.7738   4.8500   1.7958 -0.4824843 2.524086 
1 1 1   16   15   38 o   3.6660   1.0761   4.7358   13.767   15.234   17.621 -11.7137   22.058   4.1048   1.5578   3.2272   1.4849 0.8776155 2.152107 
1 1 1   16   15   39 o   6.8035   1.1298   49.991   14.425   40.002   17.448   71.569   25.644   5.8639   1.4859   7.7432   1.7023 -1.879291 2.259578 
1 1 1   16   15   40 o   12.157   0.8010  160.292   18.385  162.493   22.733  156.131   31.259   12.433   0.9142   11.881   1.3155 0.5515814 1.601940 
1 1 1   16   15   41 f   5.5053   1.2780   35.019   13.800   35.019   13.800   0.0000   0.0000   5.5053   1.2780  ?   ?       ?      ? 
1 1 1   16   15   42 o   5.9491   1.3137   41.634   15.212   41.634   15.212   0.0000   0.0000   5.9491   1.3137  ?   ?       ?      ? 
1 1 1   16   16    0 f   45.429   1.2678  2075.91  115.188  2075.91  115.188   0.0000   0.0000   45.429   1.2678  ?   ?       ?      ? 
1 1 1   16   16    1 o   23.314   1.0232  545.688   47.708  545.688   47.708   0.0000   0.0000   23.314   1.0232  ?   ?       ?      ? 
1 1 1   16   16    2 o   34.002   1.1128  1161.61   75.672  1161.61   75.672   0.0000   0.0000   34.002   1.1128  ?   ?       ?      ? 
1 1 1   16   16    3 f   20.121   1.0214  406.487   41.100  406.487   41.100   0.0000   0.0000   20.121   1.0214  ?   ?       ?      ? 
1 1 1   16   16    4 o   43.294   1.2498  1886.00  108.218  1886.00  108.218   0.0000   0.0000   43.294   1.2498  ?   ?       ?      ? 
1 1 1   16   16    5 o   6.7177   1.1697   45.965   15.698   61.421   24.013   34.432   20.744   7.6547   1.6191   5.7808   1.6885 1.873947 2.339350 
1 1 1   16   16    6 o   10.498   0.8778  110.546   18.398  119.300   26.917  102.870   25.205   10.887   1.2362   10.109   1.2467 0.7780142 1.755694 
1 1 1   16   16    7 o   27.999   1.0856  788.110   60.792   0.0000   0.0000  788.110   60.792  ?   ?    27.999   1.0856      ?      ? 
1 1 1   16   16    8 o   31.583   1.1451  1003.80   72.333   0.0000   0.0000  1003.80   72.333  ?   ?    31.583   1.1451      ?      ? 
1 1 1   16   16    9 o   37.986   0.8514  1454.07   64.675  1467.63   90.888  1440.16   92.053   38.169   1.1906   37.804   1.2175 0.3651772 1.702899 
1 1 1   16   16   10 o   23.865   0.7701  574.948   36.647  611.283   51.122  536.538   52.561   24.650   1.0370   23.080   1.1387 1.570391 1.540113 
1 1 1   16   16   11 o   18.644   0.6782  358.024   23.500  325.540   40.754  374.206   28.764   17.974   1.1337   19.313   0.7447 -1.338282 1.356370 
1 1 1   16   16   12 o   19.169   0.6900  386.122   24.212  326.499   42.221  415.337   29.555   17.991   1.1734   20.346   0.7263 -2.354643 1.379980 
1 1 1   16   16   13 o   34.401   0.6994  1179.06   45.476  1228.10   79.105  1154.86   55.578   34.894   1.1335   33.907   0.8196 0.9873314 1.398746 
1 1 1   16   16   14 o   13.499   0.6136  184.673   16.414  167.767   24.173  199.135   22.358   12.915   0.9359   14.082   0.7938 -1.167077 1.227199 
1 1 1   16   16   15 o   24.368   0.5444  597.075   26.487  575.541   38.158  617.100   36.797   23.940   0.7970   24.796   0.7420 -0.8562546 1.088896 
1 1 1   16   16   16 o   3.5061   1.0106   4.2277   11.170   8.5991   16.807   0.7700   14.948   3.8143   1.5012   3.1978   1.3535 0.6165686 2.021267 
1 1 1   16   16   17 o   13.576   0.6100  187.412   16.385  162.735   23.803  209.633   22.587   12.711   0.9363   14.442   0.7820 -1.731544 1.219943 
1 1 1   16   16   18 o   16.482   0.5690  272.902   18.744  277.776   27.102  268.432   25.952   16.622   0.8152   16.342   0.7940 0.2797012 1.138028 
1 1 1   16   16   19 o   30.854   0.5654  956.823   34.888  957.105   49.701  956.548   48.985   30.858   0.8053   30.851   0.7939 0.6752014E-02 1.130856 
1 1 1   16   16   20 o   9.5032   0.7383   91.320   13.987   90.518   20.578   92.009   19.069   9.4601   1.0876   9.5462   0.9988 -0.8609962E-01 1.476636 
1 1 1   16   16   21 o   21.900   0.5482  482.443   24.007  487.824   34.247  477.244   33.662   22.019   0.7777   21.780   0.7728 0.2392483 1.096349 
1 1 1   16   16   22 o   24.955   0.5541  626.691   27.645  632.869   39.658  620.850   38.557   25.073   0.7908   24.837   0.7762 0.2362175 1.108114 
1 1 1   16   16   23 o   8.5427   0.8224   73.561   13.935   88.005   20.569   61.308   18.944   9.3188   1.1036   7.7666   1.2196 1.552204 1.644815 
1 1 1   16   16   24 o   15.475   0.6027  241.953   18.591  234.508   27.168  248.510   25.496   15.245   0.8910   15.706   0.8117 -0.4604502 1.205311 
1 1 1   16   16   25 f   19.624   0.5713  387.488   22.405  409.732   32.319  366.908   31.087   20.166   0.8013   19.081   0.8146 1.085327 1.142677 
1 1 1   16   16   26 o   22.482   0.5611  511.109   25.147  473.731   36.046  546.551   35.100   21.670   0.8317   23.294   0.7534 -1.624268 1.122201 
1 1 1   16   16   27 o   9.4244   0.8078   89.904   15.167   95.454   22.680   85.414   20.399   9.6821   1.1712   9.1668   1.1127 0.5153017 1.615500 
1 1 1   16   16   28 o   9.1568   0.9491   83.026   16.964   72.922   21.341  100.370   27.960   8.4403   1.2642   9.8732   1.4160 -1.432933 1.898201 
1 1 1   16   16   29 o   23.051   0.6921  542.747   30.269  550.328   37.481  528.531   51.327   23.340   0.8029   22.762   1.1275 0.5782642 1.384148 
1 1 1   16   16   30 o   3.4585   1.0488  -2.2877   13.759   9.3424   16.865 -25.4310   23.791   3.8216   1.5039   3.0954   1.4624 0.7261522 2.097662 
1 1 1   16   16   31 o   5.8162   1.2250   36.505   14.986   34.280   25.162   37.728   18.655   5.7328   1.8909   5.8997   1.5579 -0.1669345 2.450031 
1 1 1   16   16   32 o   12.563   0.8224  168.944   19.232  143.747   32.431  182.611   23.886   11.734   1.3819   13.391   0.8918 -1.657055 1.644703 
1 1 1   16   16   33 o   4.2868   1.2243   9.7435   16.107   17.800   25.077   4.0859   21.014   4.7468   1.8436   3.8268   1.6114 0.9199317 2.448559 
1 1 1   16   16   34 o   12.779   0.6593  167.583   16.785  166.120   24.787  168.821   22.811   12.712   0.9749   12.845   0.8879 -0.1327467 1.318649 
1 1 1   16   16   35 o   6.9476   1.3326   56.099   19.066   49.617   28.317   61.475   25.787   6.5533   1.9875   7.3419   1.7756 -0.7885647 2.665117 
1 1 1   16   16   36 o   10.677   0.9911  123.162   20.941  107.666   30.291  137.348   28.982   9.9650   1.5199   11.388   1.2725 -1.423173 1.982213 
1 1 1   16   16   37 o   8.2984   1.1930   80.021   19.420  105.043   27.295   54.371   27.636   9.8591   1.3843   6.7376   1.9435 3.121557 2.386070 
1 1 1   16   16   38 o   4.6118   1.1831   22.576   14.590   29.690   18.292   10.138   24.188   5.0764   1.6072   4.1472   1.7366 0.9291592 2.366244 
1 1 1   16   16   39 o   7.2438   1.1058   65.546   15.032   74.471   18.374   47.480   26.140   8.3377   1.1018   6.1499   1.9177 2.187792 2.211686 
1 1 1   16   16   40 o   3.3030   1.3235   8.0338   13.291   8.0338   13.291   0.0000   0.0000   3.3030   1.3235  ?   ?       ?      ? 
1 1 1   16   16   41 o   2.4955   0.8332 -14.7525   11.208  -3.6391   13.263 -42.5078   20.960   2.6405   1.1900   2.3505   1.1665 0.2899728 1.666373 
1 1 1   16   16   42 o   6.0301   1.1154   41.158   12.464   34.076   14.561   60.565   24.105   5.3067   1.3644   6.7536   1.7650 -1.446896 2.230838 
1 1 1   16   17    0 o   36.087   0.7996  1305.69   57.713  1305.69   57.713   0.0000   0.0000   36.087   0.7996  ?   ?       ?      ? 
1 1 1   16   17    1 o   6.8340   1.0990   46.939   15.021   46.939   15.021   0.0000   0.0000   6.8340   1.0990  ?   ?       ?      ? 
1 1 1   16   17    2 o   44.319   1.2616  1977.57  111.826  1977.57  111.826   0.0000   0.0000   44.319   1.2616  ?   ?       ?      ? 
1 1 1   16   17    3 o   33.357   1.1150  1118.80   74.385  1118.80   74.385   0.0000   0.0000   33.357   1.1150  ?   ?       ?      ? 
1 1 1   16   17    4 o   26.651   1.0521  713.893   56.078  713.893   56.078   0.0000   0.0000   26.651   1.0521  ?   ?       ?      ? 
1 1 1   16   17    5 f   18.063   1.0351  327.942   37.392   0.0000   0.0000  327.942   37.392  ?   ?    18.063   1.0351      ?      ? 
1 1 1   16   17    6 o   22.175   1.0342  494.396   45.868   0.0000   0.0000  494.396   45.868  ?   ?    22.175   1.0342      ?      ? 
1 1 1   16   17    7 o   20.462   1.0402  421.153   42.571   0.0000   0.0000  421.153   42.571  ?   ?    20.462   1.0402      ?      ? 
1 1 1   16   17    8 o   18.376   1.1121  340.066   40.871   0.0000   0.0000  340.066   40.871  ?   ?    18.376   1.1121      ?      ? 
1 1 1   16   17    9 o   14.083   0.8783  200.170   24.678  200.042   36.188  200.281   33.740   14.074   1.2856   14.092   1.1971 -0.1759338E-01 1.756676 
1 1 1   16   17   10 o   57.665   1.0749  3373.64  123.968  3352.70  175.235  3394.61  175.400   57.484   1.5242   57.846   1.5161 -0.3626022 2.149818 
1 1 1   16   17   11 o   29.510   0.6794  870.093   37.527  893.539   66.334  859.058   45.509   29.769   1.1141   29.251   0.7779 0.5185223 1.358833 
1 1 1   16   17   12 o   27.483   0.6876  763.244   35.096  751.603   62.297  768.656   42.478   27.296   1.1411   27.670   0.7676 -0.3735619 1.375264 
1 1 1   16   17   13 o   42.128   0.7712  1780.41   61.079  1812.98  106.819  1764.58   74.450   42.358   1.2609   41.898   0.8885 0.4598083 1.542486 
1 1 1   16   17   14 o   25.166   0.5465  637.023   27.460  604.913   39.253  667.799   38.429   24.540   0.7998   25.791   0.7450 -1.251690 1.093009 
1 1 1   16   17   15 o   25.432   0.5416  649.879   27.534  645.399   39.471  654.125   38.427   25.344   0.7787   25.519   0.7529 -0.1747074 1.083161 
1 1 1   16   17   16 o   9.1796   0.7504   84.507   13.729   94.246   20.338   76.353   18.609   9.6631   1.0524   8.6962   1.0699 0.9668951 1.500753 
1 1 1   16   17   17 o   15.091   0.5769  229.286   17.370  222.667   25.246  235.237   23.937   14.880   0.8483   15.301   0.7822 -0.4206600 1.153884 
1 1 1   16   17   18 o   8.0638   0.8269   65.672   13.285   66.763   19.738   64.769   17.964   8.1213   1.2152   8.0063   1.1218 0.1150513 1.653867 
1 1 1   16   17   19 o   29.844   0.5618  895.780   33.525  922.121   48.025  870.742   46.822   30.272   0.7932   29.416   0.7959 0.8560486 1.123651 
1 1 1   16   17   20 o   15.214   0.5861  233.095   17.830  233.288   25.487  232.911   24.952   15.219   0.8373   15.209   0.8203 0.1011658E-01 1.172183 
1 1 1   16   17   21 o   26.607   0.5550  713.669   29.489  684.750   42.280  741.066   41.151   26.076   0.8107   27.139   0.7582 -1.063017 1.109977 
1 1 1   16   17   22 o   26.794   0.5581  723.036   29.899  715.072   42.687  730.705   41.890   26.647   0.8010   26.942   0.7774 -0.2951794 1.116225 
1 1 1   16   17   23 o   21.776   0.5561  478.768   24.151  444.875   34.520  511.267   33.802   21.012   0.8214   22.539   0.7498 -1.527653 1.112218 
1 1 1   16   17   24 o   5.4307   1.1101   31.425   13.005   22.650   19.713   38.188   17.306   4.8723   1.6741   5.9892   1.4584 -1.116940 2.220263 
1 1 1   16   17   25 o   11.334   0.6964  131.328   15.627  115.497   22.771  145.419   21.484   10.670   1.0670   11.998   0.8953 -1.327979 1.392884 
1 1 1   16   17   26 o   15.053   0.6134  229.660   18.396  215.897   26.653  242.180   25.422   14.613   0.9120   15.493   0.8204 -0.8801060 1.226709 
1 1 1   16   17   27 o   9.0402   0.9525   81.783   16.860   74.258   21.388   94.135   27.401   8.5201   1.2551   9.5604   1.4331 -1.040296 1.905011 
1 1 1   16   17   28 o   9.6661   0.9391   95.984   17.650   95.864   22.489   96.177   28.480   9.6890   1.1606   9.6432   1.4767 0.4588604E-01 1.878167 
1 1 1   16   17   29 o   22.985   0.7389  526.589   31.241  509.383   37.188  567.854   57.591   22.439   0.8287   23.531   1.2237 -1.092781 1.477884 
1 1 1   16   17   30 f   6.4924   1.2174   48.322   17.393   20.746   27.278   67.214   22.577   5.0614   1.9340   7.9234   1.4791 -2.861974 2.434761 
1 1 1   16   17   31 o   17.126   0.7767  314.637   24.950  255.934   40.849  349.565   31.510   15.704   1.3006   18.548   0.8494 -2.843567 1.553375 
1 1 1   16   17   32 o   12.140   0.9415  154.051   22.712  176.385   32.549  132.859   31.706   13.030   1.2490   11.251   1.4090 1.778658 1.882913 
1 1 1   16   17   33 o   3.3416   1.0498  -4.0359   13.713   1.8049   16.578 -16.6907   24.403   3.3419   1.4205   3.3413   1.5461 0.5841255E-03 2.099540 
1 1 1   16   17   34 f   8.4843   1.0727   78.055   17.011   77.349   21.222   79.325   28.452   8.5885   1.2355   8.3802   1.7539 0.2083101 2.145355 
1 1 1   16   17   35 o   3.6622   1.1288  -4.8661   16.432   10.991   22.722 -22.2519   23.792   4.2124   1.7152   3.1121   1.4679 1.100224 2.257525 
1 1 1   16   17   36 o   4.8408   1.2806   22.416   17.185   11.745   25.848   30.870   23.007   4.3904   1.8131   5.2912   1.8089 -0.9007597 2.561137 
1 1 1   16   17   37 o   16.077   0.7051  265.607   21.451  287.373   37.421  254.954   26.178   16.448   1.1376   15.707   0.8333 0.7407084 1.410143 
1 1 1   16   17   38 o   4.5368   1.5812   22.687   17.615   22.687   17.615   0.0000   0.0000   4.5368   1.5812  ?   ?       ?      ? 
1 1 1   16   17   39 o   7.0661   1.0526   53.433   14.875   53.433   14.875   0.0000   0.0000   7.0661   1.0526  ?   ?       ?      ? 
1 1 1   16   17   40 o   4.3298   1.4151   21.707   14.104   21.707   14.104   0.0000   0.0000   4.3298   1.4151  ?   ?       ?      ? 
1 1 1   16   17   41 o   3.9597   1.0962   11.715   11.614   5.1442   13.621   29.214   22.229   3.0975   1.3005   4.8218   1.7651 -1.724220 2.192487 
1 1 1   16   18    0 o   22.376   1.0095  503.188   45.178  503.188   45.178   0.0000   0.0000   22.376   1.0095  ?   ?       ?      ? 
1 1 1   16   18    1 o   41.534   1.2163  1737.94  101.040  1737.94  101.040   0.0000   0.0000   41.534   1.2163  ?   ?       ?      ? 
1 1 1   16   18    2 o   21.389   1.0052  459.897   43.001  459.897   43.001   0.0000   0.0000   21.389   1.0052  ?   ?       ?      ? 
1 1 1   16   18    3 o   22.253   1.0233  497.974   45.543  497.974   45.543   0.0000   0.0000   22.253   1.0233  ?   ?       ?      ? 
1 1 1   16   18    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   18    5 o   40.066   0.8668  1622.22   69.309  1727.91   97.397  1513.79   98.652   41.404   1.1762   38.728   1.2737 2.676552 1.733662 
1 1 1   16   18    6 o   7.7120   1.1327   60.045   16.629   77.094   26.841   49.425   21.184   8.5778   1.6240   6.8462   1.5793 1.731661 2.265356 
1 1 1   16   18    7 o   28.665   0.7906  828.238   45.270  881.010   64.374  776.606   63.674   29.574   1.0883   27.755   1.1471 1.818714 1.581219 
1 1 1   16   18    8 o   32.135   0.8110  1041.34   52.115  1061.55   74.002  1021.47   73.405   32.446   1.1404   31.824   1.1533 0.6214542 1.621908 
1 1 1   16   18    9 o   26.701   0.6740  719.113   33.930  722.819   41.617  711.766   58.598   26.831   0.7755   26.571   1.1027 0.2604446 1.348087 
1 1 1   16   18   10 o   24.661   0.6717  616.431   31.091  625.413   38.062  598.417   53.900   24.960   0.7625   24.363   1.1062 0.5966740 1.343493 
1 1 1   16   18   11 o   20.610   0.6767  426.474   25.644  429.499   46.608  425.161   30.710   20.638   1.1292   20.582   0.7461 0.5623245E-01 1.353371 
1 1 1   16   18   12 o   42.304   0.7794  1809.90   61.696  1789.46  108.055  1819.79   75.150   42.063   1.2845   42.544   0.8832 -0.4815636 1.558798 
1 1 1   16   18   13 o   28.069   0.6778  792.510   35.484  795.839   62.781  790.947   43.014   28.077   1.1180   28.061   0.7664 0.1588440E-01 1.355512 
1 1 1   16   18   14 o   22.767   0.6746  519.889   28.423  528.630   51.180  515.991   34.178   22.873   1.1188   22.662   0.7541 0.2111282 1.349205 
1 1 1   16   18   15 o   10.676   0.9768  127.524   17.170   96.657   32.342  139.638   20.261   9.5712   1.7542   11.781   0.8599 -2.209888 1.953613 
1 1 1   16   18   16 o   31.375   0.6920  982.930   40.608  1016.53   71.981  967.243   49.182   31.725   1.1345   31.025   0.7926 0.6999645 1.383922 
1 1 1   16   18   17 o   15.784   0.7072  240.495   20.492  278.894   38.528  225.347   24.199   16.600   1.1605   14.967   0.8084 1.632064 1.414301 
1 1 1   16   18   18 o   12.408   0.8079  154.036   18.069  160.535   34.224  151.525   21.276   12.553   1.3632   12.263   0.8675 0.2900276 1.615795 
1 1 1   16   18   19 o   7.5467   1.1131   57.280   14.969   68.231   28.344   53.043   17.628   7.9749   1.8175   7.1185   1.2855 0.8564277 2.226193 
1 1 1   16   18   20 o   11.386   0.6749  130.177   15.310  147.194   22.537  115.595   20.862   12.076   0.9332   10.697   0.9752 1.378947 1.349729 
1 1 1   16   18   21 o   22.898   0.5502  527.731   25.193  533.698   35.929  521.959   35.336   23.024   0.7802   22.771   0.7759 0.2537861 1.100354 
1 1 1   16   18   22 o   16.842   0.5814  286.645   19.522  272.491   28.298  299.499   26.967   16.438   0.8607   17.246   0.7818 -0.8080349 1.162820 
1 1 1   16   18   23 o   14.443   0.6137  210.614   17.674  207.984   25.925  212.897   24.157   14.353   0.9031   14.532   0.8311 -0.1790628 1.227366 
1 1 1   16   18   24 o   12.909   0.6547  168.037   16.881  177.073   24.641  160.045   23.172   13.234   0.9310   12.583   0.9208 0.6508799 1.309390 
1 1 1   16   18   25 o   15.644   0.6429  248.484   20.007  260.508   27.358  234.658   29.335   16.063   0.8516   15.225   0.9634 0.8380880 1.285793 
1 1 1   16   18   26 o   4.1549   1.1313   7.5726   14.281  -7.1369   19.473   24.692   21.008   3.2695   1.4601   5.0403   1.7284 -1.770750 2.262581 
1 1 1   16   18   27 o   13.802   0.9399  196.817   22.205  197.882   25.575  193.553   44.757   13.976   0.9150   13.627   1.6422 0.3483400 1.879885 
1 1 1   16   18   28 o   5.2904   2.0418   21.799   30.609   21.799   30.609   0.0000   0.0000   5.2904   2.0418  ?   ?       ?      ? 
1 1 1   16   18   29 o   11.700   1.0114  139.473   23.667  139.473   23.667   0.0000   0.0000   11.700   1.0114  ?   ?       ?      ? 
1 1 1   16   18   30 o   6.6287   1.3686   48.774   19.280   50.160   26.775   47.281   27.784   6.7181   1.9051   6.5392   1.9654 0.1789455 2.737195 
1 1 1   16   18   31 o   6.8840   1.3273   53.485   19.397   69.264   26.972   36.581   27.917   7.8945   1.7538   5.8735   1.9926 2.020987 2.654523 
1 1 1   16   18   32 f   8.4449   1.1763   80.465   19.662  127.072   28.313   37.054   27.325   11.029   1.2836   5.8612   1.9715 5.167534 2.352527 
1 1 1   16   18   33 f   10.826   0.7574  122.757   16.195  138.772   22.371  105.123   23.475   11.612   0.9633   10.040   1.1691 1.572396 1.514804 
1 1 1   16   18   34 o   9.4474   0.8445   93.240   15.922   88.201   21.657   99.165   23.487   9.1760   1.1801   9.7189   1.2083 -0.5429459 1.689000 
1 1 1   16   18   35 o   10.324   0.9080  114.035   18.203  110.268   29.094  116.459   23.334   10.103   1.4399   10.544   1.1065 -0.4415607 1.815904 
1 1 1   16   18   36 o   5.5592   1.2592   36.429   16.054   27.065   26.384   41.934   20.229   5.1063   1.9131   6.0120   1.6379 -0.9057064 2.518433 
1 1 1   16   18   37 o   6.5317   1.0875   55.631   14.992   24.093   25.313   72.672   18.607   4.8284   1.8586   8.2350   1.1298 -3.406619 2.175058 
1 1 1   16   18   38 o   6.9607   1.0954   51.981   15.249   51.981   15.249   0.0000   0.0000   6.9607   1.0954  ?   ?       ?      ? 
1 1 1   16   18   39 o   8.3375   0.9212   73.751   15.361   73.751   15.361   0.0000   0.0000   8.3375   0.9212  ?   ?       ?      ? 
1 1 1   16   18   40 o   3.9193   1.3890   16.979   13.633   16.979   13.633   0.0000   0.0000   3.9193   1.3890  ?   ?       ?      ? 
1 1 1   16   19    0 o   44.495   0.8886  1988.95   79.078  1988.95   79.078   0.0000   0.0000   44.495   0.8886  ?   ?       ?      ? 
1 1 1   16   19    1 o   43.525   0.8808  1903.16   76.676  1903.16   76.676   0.0000   0.0000   43.525   0.8808  ?   ?       ?      ? 
1 1 1   16   19    2 o   15.569   0.7327  243.165   22.814  243.165   22.814   0.0000   0.0000   15.569   0.7327  ?   ?       ?      ? 
1 1 1   16   19    3 o   7.2576   1.0540   53.034   15.299   53.034   15.299   0.0000   0.0000   7.2576   1.0540  ?   ?       ?      ? 
1 1 1   16   19    4 o   38.780   0.8476  1518.82   65.681  1563.06   91.951  1472.74   93.854   39.366   1.1679   38.194   1.2286 1.171734 1.695142 
1 1 1   16   19    5 o   8.9362   1.0372   83.417   17.358   77.817   28.215   86.827   22.018   8.5969   1.7012   9.2755   1.1869 -0.6786003 2.074343 
1 1 1   16   19    6 o   18.294   0.7637  337.467   27.846  334.995   41.038  339.577   37.909   18.226   1.1258   18.362   1.0323 -0.1365566 1.527433 
1 1 1   16   19    7 o   15.109   0.8216  230.999   24.745  211.485   35.224  250.011   34.769   14.471   1.2171   15.747   1.1040 -1.276720 1.643187 
1 1 1   16   19    8 o   16.265   0.7985  266.778   25.966  267.025   37.253  266.545   36.212   16.271   1.1448   16.260   1.1135 0.1085854E-01 1.597020 
1 1 1   16   19    9 o   23.435   0.6700  559.789   29.396  574.046   36.011  531.310   50.893   23.914   0.7529   22.957   1.1085 0.9576244 1.339994 
1 1 1   16   19   10 f   19.039   0.6512  353.961   23.703  330.472   29.070  400.552   40.941   18.138   0.8014   19.940   1.0266 -1.801933 1.302369 
1 1 1   16   19   11 o   7.4936   0.8458   58.929   11.993   51.237   18.570   64.432   15.708   6.9898   1.3774   7.9973   0.9820 -1.007556 1.691613 
1 1 1   16   19   12 o   27.029   0.5431  734.262   29.339  730.981   42.192  737.334   40.827   26.968   0.7822   27.090   0.7535 -0.1218739 1.086151 
1 1 1   16   19   13 o   30.228   0.5567  917.861   33.639  955.879   48.191  881.732   46.979   30.839   0.7813   29.616   0.7931 1.222504 1.113333 
1 1 1   16   19   14 o   7.9957   0.7947   64.525   12.651   64.886   18.820   64.228   17.088   8.0125   1.1744   7.9789   1.0708 0.3356743E-01 1.589318 
1 1 1   16   19   15 o   4.2091   1.0247   12.038   11.354   29.020   17.450  -0.4316   14.953   5.2855   1.5501   3.1328   1.3407 2.152666 2.049437 
1 1 1   16   19   16 o   9.2688   0.7373   86.528   13.593   89.617   20.456   84.085   18.189   9.4122   1.0867   9.1254   0.9966 0.2868071 1.474503 
1 1 1   16   19   17 o   31.468   0.7138  1015.85   41.525  959.166   73.445  1042.48   50.344   30.749   1.1943   32.188   0.7820 -1.439127 1.427547 
1 1 1   16   19   18 o   15.595   0.7478  249.768   21.052  237.356   38.857  254.924   25.046   15.277   1.2718   15.914   0.7869 -0.6379328 1.495550 
1 1 1   16   19   19 o   13.697   0.7858  192.336   19.205  185.163   36.238  195.138   22.646   13.475   1.3447   13.919   0.8135 -0.4440508 1.571589 
1 1 1   16   19   20 o   18.492   0.8133  347.227   29.995  343.752   43.955  350.255   41.035   18.395   1.1948   18.589   1.1037 -0.1945515 1.626569 
1 1 1   16   19   21 o   4.8596   1.3246   17.080   18.229   11.500   28.020   21.175   24.003   4.7343   1.9130   4.9850   1.8328 -0.2507873 2.649266 
1 1 1   16   19   22 o   18.585   0.7437  360.916   25.186  322.214   44.950  378.627   30.408   17.783   1.2639   19.388   0.7842 -1.605026 1.487399 
1 1 1   16   19   23 o   3.3791   1.0764  -8.8537   14.994 -37.2099   29.298   1.2095   17.453   3.3121   1.5813   3.4461   1.4608 -0.1340027 2.152750 
1 1 1   16   19   24 o   20.291   0.8188  419.661   33.167  406.955   47.924  431.342   45.949   19.983   1.1991   20.599   1.1153 -0.6161671 1.637654 
1 1 1   16   19   25 o   23.691   0.8034  571.997   38.020  568.999   55.072  574.727   52.554   23.620   1.1658   23.762   1.1059 -0.1418381 1.606865 
1 1 1   16   19   26 o   6.0680   1.3640   38.062   20.176   13.839   30.848   56.169   26.671   4.9643   2.0067   7.1716   1.8480 -2.207347 2.727997 
1 1 1   16   19   27 o   18.729   0.8357  354.915   31.304  354.915   31.304   0.0000   0.0000   18.729   0.8357  ?   ?       ?      ? 
1 1 1   16   19   28 o   15.947   0.8822  257.944   28.136  257.944   28.136   0.0000   0.0000   15.947   0.8822  ?   ?       ?      ? 
1 1 1   16   19   29 o   5.3949   2.0146   26.280   29.210   26.280   29.210   0.0000   0.0000   5.3949   2.0146  ?   ?       ?      ? 
1 1 1   16   19   30 o   18.134   0.7520  345.857   26.104  307.038   42.181  369.951   33.232   17.210   1.2255   19.058   0.8718 -1.848047 1.503961 
1 1 1   16   19   31 o   13.673   0.8037  197.794   20.965  176.962   34.191  210.345   26.539   13.006   1.3144   14.340   0.9253 -1.334156 1.607461 
1 1 1   16   19   32 o   15.422   0.8100  261.228   23.349  197.009   37.290  302.642   29.945   13.647   1.3662   17.196   0.8707 -3.548676 1.620076 
1 1 1   16   19   33 o   9.0985   0.8506   86.270   15.379   73.715   20.968  100.889   22.626   8.3685   1.2528   9.8285   1.1510 -1.460023 1.701294 
1 1 1   16   19   34 o   5.0286   1.1806   27.176   14.003   21.572   19.530   33.105   20.087   4.6293   1.6602   5.4279   1.6792 -0.7985778 2.361300 
1 1 1   16   19   35 o   7.7785   1.1260   66.880   16.740   83.842   26.423   55.506   21.637   8.5949   1.5959   6.9621   1.5889 1.632748 2.252016 
1 1 1   16   19   36 o   8.1818   1.1336   80.418   17.275   65.971   28.480   88.829   21.730   7.2850   1.9255   9.0787   1.1967 -1.793733 2.267129 
1 1 1   16   19   37 o   5.9651   1.2780   46.652   16.048   51.413   17.889   27.036   36.314   6.7093   1.3793   5.2210   2.1519 1.488297 2.555974 
1 1 1   16   19   38 o   5.7938   1.2723   38.403   14.339   38.403   14.339   0.0000   0.0000   5.7938   1.2723  ?   ?       ?      ? 
1 1 1   16   19   39 o   6.1642   1.2058   43.324   14.333   43.324   14.333   0.0000   0.0000   6.1642   1.2058  ?   ?       ?      ? 
1 1 1   16   19   40 o   3.6101   1.3899   12.998   14.156   12.998   14.156   0.0000   0.0000   3.6101   1.3899  ?   ?       ?      ? 
1 1 1   16   20    0 o   24.474   0.7218  601.060   35.331  601.060   35.331   0.0000   0.0000   24.474   0.7218  ?   ?       ?      ? 
1 1 1   16   20    1 o   10.020   0.8782  100.925   17.599  100.925   17.599   0.0000   0.0000   10.020   0.8782  ?   ?       ?      ? 
1 1 1   16   20    2 o   15.065   0.7590  227.840   22.868  227.840   22.868   0.0000   0.0000   15.065   0.7590  ?   ?       ?      ? 
1 1 1   16   20    3 o   25.985   0.7439  677.713   38.661  677.713   38.661   0.0000   0.0000   25.985   0.7439  ?   ?       ?      ? 
1 1 1   16   20    4 o   23.064   0.7416  535.323   34.182  564.865   49.106  507.554   47.610   23.683   1.0367   22.446   1.0606 1.237234 1.483106 
1 1 1   16   20    5 o   19.540   0.7563  383.621   29.330  453.133   42.750  321.804   40.314   21.216   1.0075   17.864   1.1283 3.351963 1.512663 
1 1 1   16   20    6 o   13.776   0.8079  190.419   22.112  200.008   33.568  183.069   29.389   14.076   1.1924   13.477   1.0903 0.5988598 1.615742 
1 1 1   16   20    7 o   7.5726   1.2153   62.140   17.937   50.503   27.396   70.872   23.731   6.9129   1.9154   8.2323   1.4965 -1.319411 2.430693 
1 1 1   16   20    8 f   5.8737   1.2283   35.571   16.960   11.645   25.899   53.532   22.440   4.6367   1.8512   7.1106   1.6148 -2.473840 2.456503 
1 1 1   16   20    9 o   9.0568   1.0189   94.025   15.838  109.697   19.411   62.806   27.396   10.438   0.9298   7.6760   1.8134 2.761654 2.037889 
1 1 1   16   20   10 o   15.904   0.5547  255.882   17.517  236.228   25.717  272.894   23.926   15.324   0.8391   16.483   0.7258 -1.158609 1.109437 
1 1 1   16   20   11 o   19.400   0.5338  376.886   20.672  411.080   30.153  346.565   28.394   20.229   0.7453   18.572   0.7645 1.657278 1.067649 
1 1 1   16   20   12 o   26.853   0.5409  723.949   29.038  738.296   41.754  710.509   40.412   27.109   0.7701   26.596   0.7597 0.5134220 1.081784 
1 1 1   16   20   13 o   17.240   0.5470  298.758   18.840  296.752   27.257  300.593   26.069   17.182   0.7932   17.297   0.7536 -0.1151829 1.094077 
1 1 1   16   20   14 o   15.386   0.5649  238.896   17.317  228.282   25.276  248.286   23.774   15.058   0.8393   15.714   0.7565 -0.6558514 1.129875 
1 1 1   16   20   15 o   16.239   0.5584  265.781   18.087  258.914   26.353  271.898   24.870   16.036   0.8217   16.442   0.7563 -0.4057007 1.116755 
1 1 1   16   20   16 o   13.867   0.6097  196.354   16.680  170.678   24.573  218.291   22.714   13.004   0.9448   14.729   0.7710 -1.725021 1.219484 
1 1 1   16   20   17 f   30.373   0.5654  929.382   34.322  897.335   48.712  960.980   48.368   29.848   0.8160   30.898   0.7827 -1.049208 1.130703 
1 1 1   16   20   18 o   14.434   0.6093  210.077   17.583  216.366   24.888  203.810   24.844   14.651   0.8494   14.216   0.8738 0.4347296 1.218571 
1 1 1   16   20   19 o   14.539   0.7242  205.136   20.256  184.234   24.920  245.839   34.776   13.509   0.9224   15.570   1.1167 -2.061510 1.448409 
1 1 1   16   20   20 o   13.288   0.7517  175.098   19.407  163.924   24.361  194.508   32.107   12.736   0.9564   13.839   1.1600 -1.103165 1.503448 
1 1 1   16   20   21 o   13.709   0.7475  187.592   19.748  180.084   24.594  201.215   33.131   13.351   0.9210   14.068   1.1776 -0.7163296 1.494985 
1 1 1   16   20   22 o   7.5289   1.1299   60.174   15.979   59.165   19.998   61.956   26.576   7.4868   1.3866   7.5710   1.7843 -0.8422422E-01 2.259746 
1 1 1   16   20   23 o   11.371   0.8541  129.993   18.501  125.936   22.759  137.897   31.765   11.144   1.0211   11.598   1.3694 -0.4533539 1.708235 
1 1 1   16   20   24 o   8.7301   1.2481   82.192   21.783  131.628   31.854   38.768   29.854   11.307   1.4086   6.1537   2.0607 5.152951 2.496174 
1 1 1   16   20   25 o   17.493   0.8433  312.724   29.441  315.018   43.108  310.719   40.304   17.541   1.2288   17.445   1.1552 0.9652901E-01 1.686525 
1 1 1   16   20   26 o   5.9239   1.3672   34.246   20.523   8.4126   30.278   56.203   27.914   4.6973   1.9529   7.1505   1.9140 -2.453247 2.734465 
1 1 1   16   20   27 o   9.9928   1.3702  110.353   26.170  117.898   33.941   99.289   41.099   10.610   1.5995   9.3761   2.2251 1.233571 2.740375 
1 1 1   16   20   28 o   4.9682   1.4590   7.0493   23.337  -4.3830   29.226   27.163   38.766   4.1267   1.8186   5.8096   2.2820 -1.682962 2.918015 
1 1 1   16   20   29 o   5.3228   1.4940   21.423   22.761   21.436   27.881   21.396   39.409   5.0707   1.9510   5.5748   2.2631 -0.5041604 2.987940 
1 1 1   16   20   30 o   8.9940   1.0121   84.618   18.011   89.876   27.875   80.850   23.598   9.2042   1.5142   8.7837   1.3433 0.4205046 2.024196 
1 1 1   16   20   31 o   4.4430   1.1716   11.088   15.302   34.088   23.165  -6.7188   20.383   5.5783   1.8131   3.3078   1.4842 2.270533 2.343104 
1 1 1   16   20   32 o   7.5706   1.1449   62.570   16.710   78.683   25.895   51.073   21.874   8.4118   1.5976   6.7294   1.6402 1.682389 2.289703 
1 1 1   16   20   33 o   12.291   0.8870  168.543   20.080  132.586   33.420  188.858   25.120   11.055   1.5115   13.528   0.9285 -2.472609 1.773900 
1 1 1   16   20   34 o   11.756   0.7119  144.142   16.603  121.656   23.046  168.406   23.940   10.771   1.0698   12.740   0.9395 -1.969411 1.423792 
1 1 1   16   20   35 o   9.2948   1.3141   99.624   22.791   87.428   28.235  122.429   38.611   8.6241   1.6974   9.9656   2.0066 -1.341473 2.628270 
1 1 1   16   20   36 o   3.9478   1.2147   4.6194   15.128   2.3398   17.120   12.739   32.310   3.3091   1.4257   4.5865   1.9670 -1.277454 2.429368 
1 1 1   16   20   37 o   2.9407   1.0107 -21.6269   14.114 -22.1661   15.814 -19.5167   31.286   2.3078   1.1169   3.5737   1.6849 -1.265931 2.021467 
1 1 1   16   20   38 o   4.1004   1.5182   18.120   16.520   18.120   16.520   0.0000   0.0000   4.1004   1.5182  ?   ?       ?      ? 
1 1 1   16   20   39 o   2.4699   1.1320  -5.6888   12.648  -5.6888   12.648   0.0000   0.0000   2.4699   1.1320  ?   ?       ?      ? 
1 1 1   16   21    0 o   34.677   0.7924  1207.57   54.955  1207.57   54.955   0.0000   0.0000   34.677   0.7924  ?   ?       ?      ? 
1 1 1   16   21    1 f   10.872   0.8598  118.781   18.694  118.781   18.694   0.0000   0.0000   10.872   0.8598  ?   ?       ?      ? 
1 1 1   16   21    2 o   10.967   0.8395  120.860   18.413  120.860   18.413   0.0000   0.0000   10.967   0.8395  ?   ?       ?      ? 
1 1 1   16   21    3 o   16.347   0.7517  268.300   24.575  268.300   24.575   0.0000   0.0000   16.347   0.7517  ?   ?       ?      ? 
1 1 1   16   21    4 f   9.3469   0.9371   87.442   17.336   95.679   26.937   81.619   22.649   9.7124   1.3867   8.9814   1.2609 0.7310143 1.874258 
1 1 1   16   21    5 o   10.429   0.8854  108.335   18.267  121.885   28.502   98.890   23.798   10.969   1.2992   9.8889   1.2032 1.079599 1.770829 
1 1 1   16   21    6 o   6.7920   1.1769   50.167   15.560   42.519   25.823   54.528   19.498   6.3759   1.8900   7.2081   1.4030 -0.8322511 2.353764 
1 1 1   16   21    7 o   12.713   0.8788  164.940   22.176  147.956   32.194  180.273   30.590   12.074   1.3332   13.353   1.1454 -1.279330 1.757691 
1 1 1   16   21    8 o   11.544   0.9088  134.696   20.908  139.644   31.107  130.619   28.238   11.731   1.3258   11.356   1.2433 0.3755331 1.817591 
1 1 1   16   21    9 o   15.613   0.6979  246.195   20.515  247.344   25.130  243.900   35.523   15.688   0.8010   15.538   1.1431 0.1499796 1.395791 
1 1 1   16   21   10 o   39.263   0.6029  1549.78   47.323  1609.29   67.549  1492.41   66.318   40.005   0.8443   38.521   0.8608 1.484299 1.205725 
1 1 1   16   21   11 o   13.331   0.5838  177.169   15.458  209.628   22.984  150.363   20.887   14.439   0.7959   12.224   0.8543 2.215329 1.167629 
1 1 1   16   21   12 o   29.322   0.5495  865.636   32.187  845.376   46.303  884.580   44.774   28.985   0.7987   29.660   0.7548 -0.6742935 1.098946 
1 1 1   16   21   13 o   29.292   0.5553  864.163   32.500  833.550   46.400  893.646   45.535   28.777   0.8062   29.806   0.7639 -1.029249 1.110600 
1 1 1   16   21   14 o   10.436   0.6867  110.537   14.257  101.322   20.626  118.968   19.729   10.011   1.0301   10.861   0.9082 -0.8499422 1.373356 
1 1 1   16   21   15 o   19.045   0.5614  365.583   21.356  348.322   30.418  382.363   29.991   18.597   0.8178   19.492   0.7693 -0.8955612 1.122788 
1 1 1   16   21   16 o   15.465   0.7399  250.567   21.425  269.645   26.662  215.795   35.995   16.361   0.8148   14.568   1.2354 1.792911 1.479866 
1 1 1   16   21   17 o   21.311   0.7032  476.821   27.895  513.931   34.548  407.306   47.284   22.596   0.7645   20.027   1.1805 2.569876 1.406435 
1 1 1   16   21   18 o   14.710   0.7308  222.250   20.447  230.176   25.540  208.099   34.125   15.110   0.8451   14.310   1.1924 0.8003016 1.461516 
1 1 1   16   21   19 o   9.0346   1.0083   86.284   16.610   89.378   20.481   80.339   28.391   9.3886   1.0907   8.6806   1.6961 0.7080154 2.016570 
1 1 1   16   21   20 o   19.315   0.6980  382.326   25.488  392.778   31.549  362.686   43.247   19.740   0.7991   18.890   1.1447 0.8500805 1.396081 
1 1 1   16   21   21 o   4.2597   1.1689   12.492   14.336   17.726   18.145   3.7945   23.388   4.4579   1.6000   4.0615   1.7046 0.3964162 2.337880 
1 1 1   16   21   22 o   14.692   0.6258  218.075   18.371  206.036   25.705  230.645   26.266   14.275   0.9004   15.109   0.8692 -0.8341122 1.251502 
1 1 1   16   21   23 o   3.1379   0.9884  -6.4122   12.597  -2.8487   17.635 -10.1242   17.999   3.2661   1.4267   3.0097   1.3683 0.2563372 1.976757 
1 1 1   16   21   24 o   8.8553   0.8389   80.431   14.802   73.466   21.111   87.168   20.761   8.4668   1.2467   9.2438   1.1230 -0.7769670 1.677880 
1 1 1   16   21   25 o   27.658   0.5682  773.645   31.425  757.953   44.514  789.234   44.369   27.375   0.8130   27.941   0.7940 -0.5664978 1.136408 
1 1 1   16   21   26 o   7.2991   1.2053   50.927   16.795   34.279   20.305   86.982   29.882   5.6519   1.6760   8.9462   1.7327 -3.294345 2.410653 
1 1 1   16   21   27 o   10.344   0.9840  112.248   18.938  113.587   23.039  109.457   33.256   10.520   1.0950   10.168   1.6353 0.3523426 1.968083 
1 1 1   16   21   28 o   6.2679   1.3456   44.328   17.358   47.519   20.053   34.790   34.669   6.5806   1.5493   5.9552   2.2004 0.6253085 2.691143 
1 1 1   16   21   29 o   20.960   0.7123  452.024   28.566  448.267   47.752  454.118   35.649   20.810   1.1473   21.110   0.8444 -0.3000526 1.424513 
1 1 1   16   21   30 o   5.6993   1.2763   35.834   16.214   36.859   24.630   35.050   21.539   5.7731   1.8690   5.6255   1.7385 0.1475825 2.552552 
1 1 1   16   21   31 o   17.220   0.7231  304.374   24.338  318.257   39.105  295.596   31.094   17.482   1.1185   16.959   0.9168 0.5228481 1.446182 
1 1 1   16   21   32 o   8.1075   1.0962   69.925   17.209   95.642   27.082   52.506   22.288   9.4273   1.4363   6.7876   1.6564 2.639699 2.192452 
1 1 1   16   21   33 o   5.5193   1.2843   29.841   16.837   54.378   27.426   15.001   21.329   6.7428   1.9335   4.2958   1.6910 2.446966 2.568656 
1 1 1   16   21   34 o   14.097   1.0193  216.012   28.420  194.789   36.998  246.559   44.388   13.315   1.3894   14.878   1.4917 -1.563485 2.038509 
1 1 1   16   21   35 o   3.8956   1.8005 -11.9684   32.958   0.0000   0.0000 -11.9684   32.958  ?   ?    3.8956   1.8005      ?      ? 
1 1 1   16   21   36 o   11.470   1.7486  157.319   40.111   0.0000   0.0000  157.319   40.111  ?   ?    11.470   1.7486      ?      ? 
1 1 1   16   21   37 o   4.9389   2.0703   25.511   34.431   0.0000   0.0000   25.511   34.431  ?   ?    4.9389   2.0703      ?      ? 
1 1 1   16   21   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   22    0 o   16.144   0.7329  261.789   23.664  261.789   23.664   0.0000   0.0000   16.144   0.7329  ?   ?       ?      ? 
1 1 1   16   22    1 o   15.103   0.7567  229.171   22.857  229.171   22.857   0.0000   0.0000   15.103   0.7567  ?   ?       ?      ? 
1 1 1   16   22    2 o   4.5472   1.4451   20.701   14.777   20.701   14.777   0.0000   0.0000   4.5472   1.4451  ?   ?       ?      ? 
1 1 1   16   22    3 o   25.098   0.7374  632.815   37.015  632.815   37.015   0.0000   0.0000   25.098   0.7374  ?   ?       ?      ? 
1 1 1   16   22    4 o   31.060   0.7938  973.119   49.247  908.663   68.192  1043.38   71.198   29.983   1.1372   32.138   1.1077 -2.154623 1.587504 
1 1 1   16   22    5 o   19.536   0.7841  385.463   30.578  386.085   42.007  384.762   44.598   19.559   1.0739   19.513   1.1427 0.4539108E-01 1.568140 
1 1 1   16   22    6 o   11.308   0.9658  129.409   21.585  104.225   29.615  157.950   31.527   10.125   1.4624   12.491   1.2620 -2.365474 1.931642 
1 1 1   16   22    7 o   10.844   0.9462  118.730   20.437  124.702   30.575  113.906   27.477   11.084   1.3792   10.603   1.2957 0.4815273 1.892366 
1 1 1   16   22    8 o   18.779   0.6733  358.350   23.849  364.647   29.365  346.150   40.876   19.048   0.7708   18.509   1.1042 0.5382328 1.346625 
1 1 1   16   22    9 o   26.990   0.6683  730.677   34.152  722.507   41.911  746.825   58.919   26.802   0.7819   27.177   1.0840 -0.3753185 1.336518 
1 1 1   16   22   10 o   13.118   0.5870  175.235   15.219  155.256   22.440  192.250   20.709   12.409   0.9042   13.826   0.7489 -1.417233 1.174044 
1 1 1   16   22   11 o   44.199   0.6431  1972.23   56.776  1882.74   80.899  2059.09   79.701   43.199   0.9364   45.199   0.8817 -2.000469 1.286119 
1 1 1   16   22   12 o   32.836   0.7040  1091.72   43.607  1096.67   53.520  1081.94   75.215   33.003   0.8108   32.668   1.1512 0.3349304 1.408085 
1 1 1   16   22   13 o   15.063   0.7180  233.938   20.345  243.703   25.161  215.495   34.579   15.556   0.8087   14.570   1.1867 0.9866276 1.436038 
1 1 1   16   22   14 o   3.7952   1.0967   5.9129   13.175   10.759   16.514  -2.5753   21.854   3.9099   1.5022   3.6805   1.5982 0.2293711 2.193354 
1 1 1   16   22   15 o   13.497   0.7277  179.558   18.911  167.765   23.411  201.701   32.079   12.893   0.9079   14.101   1.1375 -1.207521 1.455379 
1 1 1   16   22   16 o   10.400   0.8430  106.014   16.950   95.785   21.016  125.054   28.672   9.7225   1.0808   11.078   1.2942 -1.355024 1.686099 
1 1 1   16   22   17 o   28.338   0.6895  815.786   36.856  823.801   45.294  800.079   63.404   28.598   0.7919   28.078   1.1291 0.5196438 1.379095 
1 1 1   16   22   18 o   4.7248   1.1407   21.205   13.009   25.254   18.618   17.342   18.185   5.0092   1.6253   4.4403   1.6009 0.5688848 2.281322 
1 1 1   16   22   19 o   20.807   0.5620  437.547   23.323  404.633   33.215  469.559   32.757   20.026   0.8293   21.588   0.7587 -1.562571 1.123989 
1 1 1   16   22   20 o   10.242   0.7695  106.866   15.604  126.378   22.376   88.395   21.772   11.167   1.0019   9.3173   1.1684 1.849874 1.539095 
1 1 1   16   22   21 o   15.795   0.6063  252.058   19.148  244.419   26.859  259.954   27.305   15.550   0.8636   16.039   0.8512 -0.4889975 1.212580 
1 1 1   16   22   22 o   5.4671   0.8257   19.518   13.342 -30.6512   18.575   72.990   19.177   2.4750   1.2009   8.4592   1.1335 -5.984220 1.651325 
1 1 1   16   22   23 o   4.2343   1.1413   12.929   13.572   7.1437   18.738   19.312   19.683   3.8458   1.5607   4.6227   1.6657 -0.7768836 2.282640 
1 1 1   16   22   24 o   26.670   0.5689  721.269   30.245  657.613   42.942  783.929   42.605   25.485   0.8425   27.855   0.7648 -2.370535 1.137841 
1 1 1   16   22   25 o   8.7588   0.9051   81.508   15.083   63.260   21.602   98.865   21.068   7.6831   1.4591   9.8345   1.0711 -2.151368 1.810102 
1 1 1   16   22   26 o   24.251   0.6883  589.479   31.717  565.935   38.839  636.614   54.953   23.610   0.8225   24.891   1.1039 -1.281527 1.376600 
1 1 1   16   22   27 o   11.357   0.8718  125.589   18.871  108.500   22.871  162.036   33.400   10.259   1.1146   12.455   1.3409 -2.195227 1.743656 
1 1 1   16   22   28 o   5.4357   1.2904   30.009   15.541   27.960   18.546   34.841   28.476   5.1108   1.6184   5.7606   2.0102 -0.6497779 2.580743 
1 1 1   16   22   29 o   6.6108   1.2291   49.414   15.971   48.506   27.216   49.892   19.724   6.5075   1.9429   6.7141   1.5059 -0.2066288 2.458142 
1 1 1   16   22   30 o   3.6772   1.1245   0.3252   15.324  -7.2995   23.268   6.1658   20.365   3.5173   1.5815   3.8370   1.5990 -0.3197217 2.248942 
1 1 1   16   22   31 o   10.257   0.8825  109.799   17.871  120.466   28.040  102.502   23.191   10.639   1.3178   9.8755   1.1742 0.7636490 1.764983 
1 1 1   16   22   32 o   14.755   0.6328  222.504   18.556  192.986   24.878  259.516   27.858   13.656   0.9109   15.855   0.8785 -2.198538 1.265503 
1 1 1   16   22   33 o   18.229   0.5923  343.840   21.573  337.764   29.749  350.578   31.330   18.070   0.8231   18.388   0.8519 -0.3178844 1.184604 
1 1 1   16   22   34 o   3.2210   1.0817 -11.7473   12.342 -13.1636   13.311  -3.0654   32.958   2.3115   1.0926   4.1305   1.8673 -1.818969 2.163465 
1 1 1   16   22   35 o   10.205   1.1247  116.495   16.128  114.210   17.607  128.406   40.201   10.455   0.8420   9.9552   2.0859 0.4999228 2.249430 
1 1 1   16   22   36 o   4.6096   1.2807   18.651   14.975   12.946   17.054   37.857   31.293   3.8041   1.5074   5.4150   2.0709 -1.610923 2.561399 
1 1 1   16   22   37 o   2.7283   0.9473 -23.3876   14.127 -18.6811   15.772 -42.4777   31.765   2.3651   1.1374   3.0916   1.5152 -0.7265136 1.894605 
1 1 1   16   23    0 o   64.394   0.9771  4229.51  119.306  4278.12  147.521  4137.60  202.840   65.085   1.1333   63.703   1.5921 1.382164 1.954258 
1 1 1   16   23    1 o   11.936   0.8095  143.193   19.325  143.193   19.325   0.0000   0.0000   11.936   0.8095  ?   ?       ?      ? 
1 1 1   16   23    2 o   10.634   0.8608  113.747   18.307  113.747   18.307   0.0000   0.0000   10.634   0.8608  ?   ?       ?      ? 
1 1 1   16   23    3 o   29.006   0.7560  845.264   43.858  845.264   43.858   0.0000   0.0000   29.006   0.7560  ?   ?       ?      ? 
1 1 1   16   23    4 o   19.007   1.0612  364.831   40.340  364.831   40.340   0.0000   0.0000   19.007   1.0612  ?   ?       ?      ? 
1 1 1   16   23    5 o   17.298   1.1181  302.721   38.682  302.721   38.682   0.0000   0.0000   17.298   1.1181  ?   ?       ?      ? 
1 1 1   16   23    6 o   7.7471   1.7245   64.070   26.032   64.070   26.032   0.0000   0.0000   7.7471   1.7245  ?   ?       ?      ? 
1 1 1   16   23    7 o   35.318   1.1808  1264.94   83.408  1264.94   83.408   0.0000   0.0000   35.318   1.1808  ?   ?       ?      ? 
1 1 1   16   23    8 o   20.554   0.7659  424.971   31.485  424.971   31.485   0.0000   0.0000   20.554   0.7659  ?   ?       ?      ? 
1 1 1   16   23    9 o   34.191   0.7214  1171.01   46.178  1151.84   55.980  1211.83   81.694   33.819   0.8276   34.562   1.1818 -0.7433929 1.442810 
1 1 1   16   23   10 o   22.926   0.6798  514.915   29.085  488.598   34.892  574.832   52.648   22.031   0.7919   23.821   1.1051 -1.790453 1.359514 
1 1 1   16   23   11 o   15.874   0.7697  257.363   21.911  260.146   25.891  250.341   41.130   16.072   0.8055   15.676   1.3119 0.3964195 1.539420 
1 1 1   16   23   12 o   25.015   0.6775  617.752   31.823  592.005   38.466  673.591   56.648   24.247   0.7932   25.783   1.0986 -1.535498 1.354995 
1 1 1   16   23   13 o   10.438   0.9517  122.591   17.215  142.369   21.360   85.942   29.077   11.878   0.8991   8.9970   1.6777 2.881300 1.903435 
1 1 1   16   23   14 o   25.072   0.5422  632.752   27.172  634.778   39.186  630.877   37.710   25.108   0.7804   25.036   0.7531 0.7133865E-01 1.084494 
1 1 1   16   23   15 o   11.487   0.6699  133.850   15.292  151.141   21.641  116.607   21.612   12.238   0.8842   10.735   1.0066 1.503029 1.339743 
1 1 1   16   23   16 o   40.187   0.6197  1631.09   49.771  1576.74   70.856  1684.02   69.928   39.517   0.8965   40.857   0.8558 -1.339706 1.239391 
1 1 1   16   23   17 o   14.680   0.6061  217.666   17.783  209.797   25.229  225.437   25.069   14.413   0.8752   14.947   0.8386 -0.5335846 1.212121 
1 1 1   16   23   18 o   10.416   0.7313  110.055   15.224  109.164   21.866  110.893   21.209   10.372   1.0541   10.459   1.0139 -0.8752441E-01 1.462546 
1 1 1   16   23   19 o   14.629   0.6287  217.053   18.314  194.760   25.979  239.075   25.820   13.872   0.9364   15.387   0.8390 -1.515559 1.257305 
1 1 1   16   23   20 o   6.3933   1.0471   43.064   13.825   61.176   19.841   25.971   19.274   7.7250   1.2842   5.0617   1.6542 2.663322 2.094187 
1 1 1   16   23   21 o   12.243   0.6838  152.152   16.741  154.346   23.534  149.904   23.818   12.335   0.9540   12.151   0.9801 0.1835871 1.367680 
1 1 1   16   23   22 o   17.244   0.5962  300.902   20.561  303.090   29.238  298.762   28.920   17.305   0.8448   17.182   0.8416 0.1232033 1.192419 
1 1 1   16   23   23 o   11.074   0.7324  125.886   16.034  104.094   22.643  147.807   22.710   10.088   1.1223   12.061   0.9415 -1.972982 1.464885 
1 1 1   16   23   24 o   17.587   0.5947  313.728   20.917  307.450   29.450  320.119   29.713   17.408   0.8459   17.766   0.8363 -0.3579254 1.189462 
1 1 1   16   23   25 o   15.555   0.6132  246.400   19.061  238.759   27.229  253.743   26.691   15.311   0.8892   15.798   0.8448 -0.4870777 1.226493 
1 1 1   16   23   26 o   11.082   0.9138  128.952   18.870  130.820   23.003  125.108   32.995   11.290   1.0187   10.873   1.5173 0.4173059 1.827521 
1 1 1   16   23   27 o   16.656   0.7191  273.718   22.814  249.489   27.775  323.967   39.999   15.624   0.8888   17.687   1.1307 -2.062769 1.438245 
1 1 1   16   23   28 o   5.6579   1.4127   33.963   19.947   31.872   28.662   35.928   27.777   5.5573   2.0089   5.7585   1.9868 -0.2011862 2.825402 
1 1 1   16   23   29 o   4.7694   1.1856   23.388   14.295   13.064   23.780   29.229   17.888   4.3833   1.7654   5.1556   1.5829 -0.7723765 2.371101 
1 1 1   16   23   30 o   18.891   0.7069  377.047   25.087  348.533   42.628  392.155   31.029   18.208   1.1706   19.574   0.7926 -1.366299 1.413702 
1 1 1   16   23   31 o   3.7576   1.0653   9.3385   12.353   13.927   16.479   3.4520   18.664   3.9743   1.5068   3.5410   1.5062 0.4332781 2.130517 
1 1 1   16   23   32 o   8.8831   0.8324   82.737   14.625   69.144   19.233  101.371   22.518   8.0256   1.1982   9.7407   1.1559 -1.715094 1.664866 
1 1 1   16   23   33 o   3.5974   1.1068   5.5892   12.609   10.343   13.538 -25.5192   34.632   3.5054   1.3565   3.6893   1.7493 -0.1839890 2.213630 
1 1 1   16   23   34 o   10.420   0.9574  100.003   15.731   88.182   17.189  160.972   39.037   9.1390   0.9404   11.702   1.6680 -2.562840 1.914814 
1 1 1   16   23   35 o   6.2063   1.3067   42.741   13.644   39.330   14.729   63.365   36.220   5.8286   1.2969   6.5841   2.2689 -0.7555161 2.613387 
1 1 1   16   23   36 o   4.8784   1.2994   7.6907   15.238  -6.7671   16.859   72.218   35.617   2.8399   1.3036   6.9170   2.2482 -4.077062 2.598740 
1 1 1   16   24    0 f   23.776   0.5949  571.402   27.303  577.527   34.483  561.109   44.702   23.970   0.7193   23.582   0.9478 0.3879948 1.189855 
1 1 1   16   24    1 o   33.171   0.6513  1107.34   41.589  1100.94   52.112  1118.59   69.020   33.077   0.7877   33.265   1.0374 -0.1882515 1.302607 
1 1 1   16   24    2 o   20.359   0.5898  413.875   23.327  402.947   29.481  432.171   38.148   20.019   0.7363   20.700   0.9214 -0.6813469 1.179506 
1 1 1   16   24    3 o   13.760   0.7911  190.530   21.769  190.530   21.769   0.0000   0.0000   13.760   0.7911  ?   ?       ?      ? 
1 1 1   16   24    4 o   15.829   0.7991  255.060   25.100  218.660   35.470  291.566   35.522   14.678   1.2083   16.981   1.0460 -2.302597 1.598110 
1 1 1   16   24    5 o   15.896   1.1111  255.896   35.322  255.896   35.322   0.0000   0.0000   15.896   1.1111  ?   ?       ?      ? 
1 1 1   16   24    6 o   13.241   1.2412  178.178   32.871  178.178   32.871   0.0000   0.0000   13.241   1.2412  ?   ?       ?      ? 
1 1 1   16   24    7 o   10.036   1.4680  103.055   29.465  103.055   29.465   0.0000   0.0000   10.036   1.4680  ?   ?       ?      ? 
1 1 1   16   24    8 o   37.799   0.8504  1440.05   64.285  1440.05   64.285   0.0000   0.0000   37.799   0.8504  ?   ?       ?      ? 
1 1 1   16   24    9 o   15.762   0.8100  250.243   25.533  250.243   25.533   0.0000   0.0000   15.762   0.8100  ?   ?       ?      ? 
1 1 1   16   24   10 o   32.048   0.6724  1029.17   41.368  1008.61   51.483  1066.64   69.496   31.642   0.8135   32.453   1.0707 -0.8108082 1.344716 
1 1 1   16   24   11 o   21.434   0.6378  462.943   26.370  460.948   33.149  466.379   43.517   21.397   0.7746   21.471   1.0134 -0.7424164E-01 1.275521 
1 1 1   16   24   12 o   17.540   0.6422  311.851   21.987  316.648   28.301  304.548   34.922   17.730   0.7981   17.350   1.0064 0.3792801 1.284452 
1 1 1   16   24   13 o   7.8202   0.9539   64.633   14.260   71.075   18.974   56.271   21.616   8.3679   1.1337   7.2726   1.5344 1.095302 1.907785 
1 1 1   16   24   14 o   6.3354   1.1648   41.688   14.489   37.743   18.164   48.590   24.026   5.9484   1.5209   6.7224   1.7646 -0.7740231 2.329596 
1 1 1   16   24   15 o   3.4099   1.0043  -3.1995   12.309 -17.7170   16.816   13.558   18.067   2.6349   1.2401   4.1850   1.5799 -1.550117 2.008503 
1 1 1   16   24   16 o   4.9083   1.1585   23.757   13.315   22.899   18.167   24.753   19.572   4.8172   1.6076   4.9994   1.6686 -0.1822095 2.316983 
1 1 1   16   24   17 o   11.332   0.7068  130.171   16.012  130.265   22.337  130.072   22.966   11.338   0.9851   11.325   1.0139 0.1283264E-01 1.413631 
1 1 1   16   24   18 o   13.515   0.6545  184.787   17.678  179.474   24.419  190.640   25.627   13.313   0.9171   13.718   0.9341 -0.4047012 1.309037 
1 1 1   16   24   19 o   11.287   0.7268  128.951   16.370  120.937   22.280  138.352   24.130   10.908   1.0212   11.665   1.0343 -0.7565575 1.453531 
1 1 1   16   24   20 o   32.144   0.5808  1046.18   37.286  993.581   53.169  1097.09   52.302   31.336   0.8484   32.952   0.7936 -1.615852 1.161690 
1 1 1   16   24   21 o   7.5654   0.9854   60.892   14.355   61.277   20.048   60.487   20.564   7.5975   1.3697   7.5334   1.4169 0.6417704E-01 1.970732 
1 1 1   16   24   22 o   26.440   0.5602  707.379   29.622  709.804   42.207  705.024   41.583   26.482   0.7969   26.397   0.7877 0.8568954E-01 1.120467 
1 1 1   16   24   23 o   10.766   0.7288  118.718   15.675  113.013   22.254  124.334   22.082   10.503   1.0595   11.030   1.0009 -0.5276718 1.457511 
1 1 1   16   24   24 o   10.634   0.7484  116.243   15.903  120.916   22.363  111.462   22.618   10.858   1.0298   10.410   1.0864 0.4477930 1.496870 
1 1 1   16   24   25 o   14.911   0.7682  223.815   21.605  213.654   26.230  245.252   38.098   14.464   0.9067   15.357   1.2404 -0.8937902 1.536469 
1 1 1   16   24   26 o   7.2143   1.2478   55.585   16.918   49.371   20.427   69.162   30.192   6.6727   1.5588   7.7558   1.9488 -1.083082 2.495502 
1 1 1   16   24   27 o   11.330   0.9166  134.884   19.050  134.351   22.829  136.105   34.568   11.410   1.0004   11.250   1.5363 0.1597366 1.833268 
1 1 1   16   24   28 o   6.7966   1.2636   50.469   16.303   60.412   29.953   46.284   19.433   7.1621   2.0094   6.4311   1.5326 0.7310324 2.527141 
1 1 1   16   24   29 o   12.847   0.7880  176.136   19.059  162.199   32.174  183.669   23.656   12.341   1.3036   13.353   0.8858 -1.012695 1.576028 
1 1 1   16   24   30 o   6.7291   1.1343   49.613   14.628   62.822   24.477   42.274   18.244   7.3595   1.6975   6.0987   1.5050 1.260862 2.268602 
1 1 1   16   24   31 o   12.329   0.5775  156.614   13.926  153.946   17.861  160.749   22.239   12.238   0.7297   12.420   0.8953 -0.1824636 1.155010 
1 1 1   16   24   32 o   2.8823   0.9534  -7.5535   11.365  -3.0146   12.513 -28.9337   27.158   2.6299   1.1727   3.1346   1.5035 -0.5047612 1.906747 
1 1 1   16   24   33 o   16.386   0.7742  277.709   20.069  270.587   22.308  307.928   45.953   16.207   0.6882   16.564   1.3871 -0.3567505 1.548472 
1 1 1   16   24   34 o   12.883   0.8366  159.513   16.921  146.020   18.556  226.118   41.226   11.817   0.7851   13.950   1.4776 -2.133371 1.673276 
1 1 1   16   24   35 o   4.2463   1.1733   19.788   13.285   23.861   14.266  -6.8146   36.461   4.4783   1.4196   4.0144   1.8686 0.4639158 2.346654 
1 1 1   16   25    0 o   27.967   0.7443  786.774   41.632  786.774   41.632   0.0000   0.0000   27.967   0.7443  ?   ?       ?      ? 
1 1 1   16   25    1 o   7.4987   1.0355   56.879   15.530   56.879   15.530   0.0000   0.0000   7.4987   1.0355  ?   ?       ?      ? 
1 1 1   16   25    2 o   22.393   0.7271  504.321   32.565  504.321   32.565   0.0000   0.0000   22.393   0.7271  ?   ?       ?      ? 
1 1 1   16   25    3 o   20.515   0.7371  423.341   30.241  423.341   30.241   0.0000   0.0000   20.515   0.7371  ?   ?       ?      ? 
1 1 1   16   25    4 o   11.930   0.8693  146.095   20.527  129.335   30.012  160.827   28.139   11.263   1.3323   12.596   1.1170 -1.332435 1.738563 
1 1 1   16   25    5 o   30.958   0.7925  971.703   49.061  991.305   69.479  952.209   69.288   31.273   1.1108   30.643   1.1306 0.6302662 1.584984 
1 1 1   16   25    6 o   11.298   0.8205  130.163   17.248  127.824   30.451  131.268   20.929   11.191   1.3605   11.404   0.9176 -0.2125645 1.641007 
1 1 1   16   25    7 o   21.509   0.6666  468.907   26.538  462.793   47.404  471.698   32.026   21.366   1.1094   21.652   0.7396 -0.2866192 1.333274 
1 1 1   16   25    8 o   3.8833   1.0474   10.831   11.355   13.566   15.972   8.0364   16.145   4.0560   1.4945   3.7106   1.4678 0.3453639 2.094766 
1 1 1   16   25    9 o   19.215   0.5444  371.697   20.919  373.223   29.918  370.238   29.259   19.252   0.7770   19.177   0.7629 0.7474899E-01 1.088899 
1 1 1   16   25   10 o   29.742   0.5560  891.815   33.042  861.174   47.212  921.232   46.259   29.235   0.8075   30.249   0.7646 -1.014032 1.112050 
1 1 1   16   25   11 o   18.030   0.5510  327.693   19.854  318.235   28.354  336.791   27.809   17.772   0.7977   18.289   0.7603 -0.5171185 1.101997 
1 1 1   16   25   12 o   9.9821   0.7855   98.958   15.478   87.826   20.016  115.517   24.412   9.3040   1.0757   10.660   1.1450 -1.356239 1.571001 
1 1 1   16   25   13 o   5.9034   1.0894   37.752   13.166   44.730   17.800   29.324   19.564   6.4840   1.4126   5.3228   1.6589 1.161168 2.178819 
1 1 1   16   25   14 o   17.473   0.6467  307.750   22.044  304.385   28.153  313.080   35.438   17.371   0.8103   17.576   1.0082 -0.2047138 1.293463 
1 1 1   16   25   15 o   12.753   0.7920  165.315   18.970  165.032   23.156  165.894   33.079   12.774   0.9064   12.732   1.2990 0.4189301E-01 1.583968 
1 1 1   16   25   16 o   12.636   0.7693  155.122   18.682  137.787   22.932  189.332   32.216   11.654   0.9839   13.617   1.1829 -1.963544 1.538588 
1 1 1   16   25   17 o   8.6108   1.0812   84.660   16.581   97.396   20.497   60.544   28.205   9.7854   1.0473   7.4362   1.8919 2.349115 2.162430 
1 1 1   16   25   18 o   5.0979   1.2422   25.875   15.440   31.865   18.697   13.034   27.374   5.4736   1.6043   4.7222   1.8969 0.7513885 2.484333 
1 1 1   16   25   19 o   24.156   0.6693  580.810   30.922  553.899   38.095  632.786   52.943   23.401   0.8140   24.912   1.0626 -1.511349 1.338523 
1 1 1   16   25   20 o   4.5377   1.2505   10.600   15.591   2.8984   18.776   27.701   27.979   3.6235   1.5244   5.4520   1.9827 -1.828445 2.500940 
1 1 1   16   25   21 o   5.6683   1.1134   14.765   15.878 -13.6973   19.195   76.444   28.257   2.9892   1.3790   8.3474   1.7486 -5.358171 2.226882 
1 1 1   16   25   22 o   4.6172   1.2468   15.333   15.220   10.275   18.486   25.977   26.818   3.9666   1.5702   5.2679   1.9372 -1.301291 2.493624 
1 1 1   16   25   23 o   14.570   0.6370  216.840   18.540  225.145   25.959  208.193   26.487   14.863   0.8732   14.276   0.9277 0.5876875 1.274038 
1 1 1   16   25   24 o   19.683   0.5757  394.352   22.659  393.526   31.789  395.204   32.306   19.664   0.8083   19.701   0.8199 -0.3693199E-01 1.151329 
1 1 1   16   25   25 o   7.0957   1.3664   58.281   20.731   38.224   29.697   77.346   28.952   5.9296   2.0538   8.2618   1.8029 -2.332164 2.732834 
1 1 1   16   25   26 o   18.986   0.8426  377.154   31.994  379.033   45.170  375.262   45.324   19.037   1.1864   18.935   1.1968 0.1022987 1.685185 
1 1 1   16   25   27 o   4.2491   1.2102   12.412   14.894   12.624   17.858   11.928   26.995   4.0034   1.5555   4.4949   1.8543 -0.4914174 2.420332 
1 1 1   16   25   28 o   7.4835   1.1716   61.447   15.961   70.878   29.241   57.444   19.049   7.7476   1.9013   7.2194   1.3694 0.5282264 2.343116 
1 1 1   16   25   29 o   7.3010   1.1844   60.134   18.512   28.094   25.143   98.064   27.356   5.1328   1.8775   9.4693   1.4445 -4.336500 2.368881 
1 1 1   16   25   30 o   4.1989   1.1546   9.0748   13.522  -1.1982   16.169   32.973   24.661   3.0795   1.3550   5.3184   1.8699 -2.238995 2.309258 
1 1 1   16   25   31 o   3.3919   1.0385   3.8220   11.487   5.8555   13.011  -3.3632   24.457   3.1679   1.2948   3.6159   1.6239 -0.4479907 2.076927 
1 1 1   16   25   32 o   4.8569   1.1643   26.916   12.269   27.167   13.925   26.042   25.944   4.8424   1.3741   4.8715   1.8798 -0.2903461E-01 2.328510 
1 1 1   16   25   33 o   7.5870   1.0997   75.095   14.014   81.161   16.116   56.281   28.381   8.7346   0.9225   6.4394   1.9966 2.295265 2.199375 
1 1 1   16   25   34 o   4.6491   1.1060   28.504   12.927   34.985   14.118  -5.1385   32.165   5.4433   1.3122   3.8549   1.7807 1.588423 2.211917 
1 1 1   16   26    0 o   11.645   0.6582  138.556   14.764  143.415   18.720  130.560   24.013   11.935   0.7843   11.355   1.0573 0.5791702 1.316436 
1 1 1   16   26    1 o   15.755   0.6179  257.058   18.651  277.715   23.818  224.311   29.989   16.617   0.7167   14.892   1.0069 1.724494 1.235886 
1 1 1   16   26    2 o   28.822   0.6227  840.003   34.674  845.903   43.809  830.110   56.732   28.991   0.7556   28.653   0.9900 0.3376999 1.245356 
1 1 1   16   26    3 o   14.842   0.6263  223.813   18.015  228.858   22.962  215.737   29.054   15.078   0.7614   14.606   0.9946 0.4723911 1.252584 
1 1 1   16   26    4 o   17.049   0.6758  303.654   20.678  270.534   37.859  317.737   24.686   16.323   1.1597   17.776   0.6944 -1.453575 1.351688 
1 1 1   16   26    5 o   9.5561   0.8797   95.736   14.737   86.985   28.115   99.051   17.305   9.2033   1.5274   9.9089   0.8732 -0.7055845 1.759428 
1 1 1   16   26    6 o   7.9474   1.0759   71.937   15.044   52.298   27.197   80.595   18.058   6.9703   1.8992   8.9244   1.0117 -1.954053 2.151894 
1 1 1   16   26    7 o   13.511   0.7986  198.939   19.056  154.209   34.259  218.978   22.931   12.277   1.3952   14.745   0.7776 -2.467784 1.597228 
1 1 1   16   26    8 o   25.055   0.5414  634.797   27.012  577.436   38.675  689.428   37.744   23.935   0.8079   26.174   0.7210 -2.239269 1.082857 
1 1 1   16   26    9 o   17.125   0.5541  295.878   18.954  286.137   27.161  305.126   26.464   16.846   0.8062   17.404   0.7603 -0.5578728 1.108109 
1 1 1   16   26   10 o   9.4028   0.7266   89.540   13.646   96.198   19.624   83.306   18.988   9.7434   1.0071   9.0621   1.0476 0.6812611 1.453175 
1 1 1   16   26   11 o   12.863   0.6243  167.492   16.026  159.168   23.005  175.341   22.338   12.546   0.9168   13.179   0.8475 -0.6325817 1.248502 
1 1 1   16   26   12 o   13.701   0.6016  190.015   16.440  175.509   23.398  204.160   23.105   13.178   0.8878   14.225   0.8121 -1.047231 1.203207 
1 1 1   16   26   13 o   12.556   0.6277  159.011   15.732  174.012   22.849  145.491   21.692   13.120   0.8708   11.992   0.9045 1.128386 1.255496 
1 1 1   16   26   14 o   16.419   0.5710  273.398   18.659  257.150   27.225  287.789   25.622   15.947   0.8536   16.890   0.7585 -0.9429522 1.141912 
1 1 1   16   26   15 o   4.2447   1.0505   12.924   12.368  -3.4769   17.491   29.326   17.492   3.2231   1.4140   5.2663   1.5540 -2.043175 2.101076 
1 1 1   16   26   16 o   13.228   0.6465  177.388   17.101  178.568   24.022  176.176   24.352   13.274   0.9048   13.181   0.9237 0.9292412E-01 1.293048 
1 1 1   16   26   17 o   12.040   0.6842  147.332   16.471  148.134   23.042  146.494   23.552   12.076   0.9541   12.004   0.9811 0.7239437E-01 1.368471 
1 1 1   16   26   18 o   9.8704   0.8009  102.099   15.388  122.653   21.162   79.036   22.416   10.981   0.9635   8.7592   1.2796 2.222239 1.601770 
1 1 1   16   26   19 o   4.9380   1.1449   24.567   14.865   38.783   18.207  -3.8592   25.746   5.9772   1.5197   3.8988   1.7129 2.078400 2.289814 
1 1 1   16   26   20 o   9.5923   0.9515   91.183   17.248   82.523   20.804  110.218   30.844   8.9475   1.1626   10.237   1.5065 -1.289624 1.902903 
1 1 1   16   26   21 o   5.5178   1.2209   34.059   15.409   41.870   18.771   17.921   26.981   6.1795   1.5275   4.8561   1.9050 1.323436 2.441768 
1 1 1   16   26   22 o   6.4556   1.2055   37.357   15.833   19.575   18.983   77.998   28.698   4.5477   1.6361   8.3635   1.7708 -3.815809 2.410951 
1 1 1   16   26   23 o   13.415   0.7829  185.028   19.746  182.388   24.077  190.452   34.511   13.348   0.9019   13.482   1.2799 -0.1344995 1.565732 
1 1 1   16   26   24 o   13.410   0.7970  183.768   19.922  178.039   24.006  196.442   35.706   13.171   0.9113   13.650   1.3079 -0.4795542 1.594066 
1 1 1   16   26   25 o   4.1043   1.1772   2.7164   14.429  -7.4090   17.143   27.320   26.722   2.9726   1.3450   5.2360   1.9324 -2.263471 2.354434 
1 1 1   16   26   26 o   15.279   0.7827  255.161   21.925  277.200   26.976  212.264   37.634   16.446   0.8201   14.112   1.3334 2.333622 1.565434 
1 1 1   16   26   27 o   9.7320   1.0098  106.178   17.555  111.200   21.465   96.034   30.507   10.317   1.0402   9.1466   1.7310 1.170918 2.019543 
1 1 1   16   26   28 o   9.4999   0.9570   91.528   16.869   81.382   19.978  116.729   31.486   8.7547   1.1410   10.245   1.5366 -1.490455 1.913939 
1 1 1   16   26   29 f   4.4257   1.1856   19.962   14.373   25.250   16.779   5.3869   27.855   4.7166   1.5435   4.1348   1.7999 0.5817466 2.371106 
1 1 1   16   26   30 o   10.161   0.8259  100.867   14.317   91.770   16.163  134.012   30.852   9.3746   0.8621   10.948   1.4091 -1.572907 1.651888 
1 1 1   16   26   31 o   4.4480   1.0775   23.622   11.692   28.651   13.092   3.8004   25.990   4.9865   1.2995   3.9094   1.7192 1.077140 2.155071 
1 1 1   16   26   32 o   5.1451   1.1032   34.664   12.493   39.675   14.303   18.536   25.662   5.8702   1.2562   4.4201   1.8139 1.450104 2.206393 
1 1 1   16   26   33 o   4.6520   1.1180   27.533   12.523   31.778   14.366   14.100   25.554   5.1424   1.3716   4.1617   1.7660 0.9806557 2.236069 
1 1 1   16   27    0 o   14.901   0.6022  225.339   17.561  231.142   22.776  216.832   27.576   15.153   0.7516   14.649   0.9413 0.5042086 1.204499 
1 1 1   16   27    1 o   10.975   0.6958  126.890   14.589  145.957   19.044   99.805   22.697   12.036   0.7911   9.9130   1.1448 2.123384 1.391541 
1 1 1   16   27    2 o   5.9111   1.0129   37.553   11.775   40.025   15.445   34.124   18.194   6.1535   1.2959   5.6686   1.5570 0.4848852 2.025795 
1 1 1   16   27    3 o   31.252   0.6387  983.427   38.593  974.623   48.622  998.418   63.448   31.103   0.7816   31.402   1.0103 -0.2992287 1.277328 
1 1 1   16   27    4 o   17.944   0.6470  324.787   21.127  326.794   39.060  323.957   25.118   17.944   1.0884   17.944   0.6999 0.6332397E-03 1.294000 
1 1 1   16   27    5 o   19.088   0.6500  368.105   22.647  368.859   41.613  367.788   26.994   19.060   1.0916   19.116   0.7060 -0.5671883E-01 1.300073 
1 1 1   16   27    6 o   18.965   0.6745  367.954   23.546  353.497   42.161  374.508   28.386   18.645   1.1306   19.284   0.7360 -0.6381950 1.349055 
1 1 1   16   27    7 o   19.750   0.7016  409.269   25.007  361.179   45.215  430.463   30.016   18.825   1.2009   20.675   0.7259 -1.850019 1.403236 
1 1 1   16   27    8 o   14.088   0.5816  200.017   16.359  204.288   23.953  196.284   22.395   14.226   0.8419   13.950   0.8027 0.2754841 1.163197 
1 1 1   16   27    9 f   14.594   0.5832  215.742   16.959  201.834   24.506  228.526   23.495   14.134   0.8669   15.054   0.7803 -0.9201727 1.166370 
1 1 1   16   27   10 o   14.986   0.5824  228.186   17.333  200.601   24.795  254.548   24.240   14.085   0.8802   15.888   0.7628 -1.803132 1.164758 
1 1 1   16   27   11 o   10.469   0.6783  110.869   14.173  121.494   20.556  101.241   19.568   10.949   0.9387   9.9891   0.9795 0.9600697 1.356638 
1 1 1   16   27   12 o   4.6788   1.0537   20.991   12.017   7.4963   17.274   33.645   16.727   3.7529   1.5071   5.6047   1.4730 -1.851838 2.107343 
1 1 1   16   27   13 o   22.626   0.5464  517.268   24.701  503.610   35.404  530.222   34.480   22.329   0.7928   22.923   0.7521 -0.5938015 1.092760 
1 1 1   16   27   14 o   6.3109   0.9986   43.092   12.258   38.484   18.310   46.834   16.502   5.9755   1.5265   6.6463   1.2879 -0.6707683 1.997249 
1 1 1   16   27   15 o   18.123   0.5706  333.610   20.585  301.074   29.407  364.874   28.826   17.241   0.8528   19.005   0.7584 -1.764280 1.141238 
1 1 1   16   27   16 o   6.6355   1.0365   47.447   13.395   44.464   18.874   50.474   19.014   6.4140   1.4984   6.8570   1.4326 -0.4429350 2.073056 
1 1 1   16   27   17 o   15.585   0.6009  246.620   18.714  235.597   26.485  257.612   26.448   15.232   0.8694   15.939   0.8297 -0.7065992 1.201735 
1 1 1   16   27   18 o   4.8337   1.0351   21.163   13.244   43.776   18.081  -5.0174   19.455   6.3476   1.4553   3.3198   1.4723 3.027796 2.070177 
1 1 1   16   27   19 o   8.6049   0.9055   78.306   14.837   58.589   20.524   99.895   21.475   7.3568   1.4464   9.8530   1.0898 -2.496207 1.811030 
1 1 1   16   27   20 o   16.844   0.5944  289.441   19.986  303.534   27.908  274.605   28.634   17.277   0.8076   16.411   0.8724 0.8665829 1.188855 
1 1 1   16   27   21 o   15.859   0.6083  256.740   19.292  252.956   27.142  260.603   27.427   15.741   0.8622   15.978   0.8583 -0.2376404 1.216526 
1 1 1   16   27   22 o   11.207   0.7167  129.907   15.868  105.409   22.061  156.166   22.841   10.081   1.0942   12.333   0.9260 -2.252379 1.433478 
1 1 1   16   27   23 o   6.5410   1.0778   46.862   13.927   35.960   18.723   60.364   20.837   5.6742   1.5875   7.4079   1.4583 -1.733749 2.155672 
1 1 1   16   27   24 o   19.481   0.6942  384.952   25.612  369.512   31.266  416.449   44.657   18.995   0.8230   19.968   1.1182 -0.9724979 1.388444 
1 1 1   16   27   25 o   16.894   0.7060  285.630   22.619  263.983   27.464  331.268   39.877   16.019   0.8572   17.768   1.1221 -1.749519 1.412092 
1 1 1   16   27   26 o   3.1045   1.0199 -13.3307   13.977 -15.8563   16.884  -7.8319   24.913   2.6326   1.2401   3.5765   1.6196 -0.9438803 2.039819 
1 1 1   16   27   27 o   7.0338   1.2097   57.444   16.022   54.994   19.400   62.701   28.417   6.9511   1.4427   7.1164   1.9423 -0.1652884 2.419471 
1 1 1   16   27   28 o   3.6583   1.1164   4.5898   13.762   5.3733   16.232   2.5872   25.950   3.3951   1.4222   3.9215   1.7213 -0.5263991 2.232856 
1 1 1   16   27   29 o   12.575   0.7907  161.993   18.364  149.443   21.782  192.841   34.149   11.923   0.9134   13.227   1.2908 -1.303896 1.581327 
1 1 1   16   27   30 o   5.5715   1.1270   39.712   12.431   42.610   13.999   28.908   27.033   6.1555   1.1801   4.9875   1.9205 1.167946 2.254098 
1 1 1   16   27   31 o   3.6108   1.0547  -5.5911   11.011 -15.4956   12.340   33.076   24.383   2.0991   1.0086   5.1224   1.8527 -3.023280 2.109427 
1 1 1   16   27   32 o   9.2130   0.9479   99.940   14.001  101.431   16.077   95.260   28.486   9.7836   0.8216   8.6424   1.7086 1.141205 1.895861 
1 1 1   16   28    0 o   4.8078   1.0625   22.970   11.162   19.652   14.323   28.103   17.814   4.4230   1.4246   5.1926   1.5767 -0.7696633 2.124958 
1 1 1   16   28    1 o   3.5361   0.9718   6.6330   10.605   15.336   13.643  -6.6529   16.857   4.0396   1.3925   3.0326   1.3561 1.006929 1.943668 
1 1 1   16   28    2 o   4.3880   1.0274   15.886   11.238   4.4158   14.941   30.832   17.055   3.3824   1.3856   5.3936   1.5173 -2.011244 2.054723 
1 1 1   16   28    3 o   8.4413   0.7885   73.356   13.052   77.948   17.204   67.128   20.035   8.7723   0.9806   8.1104   1.2352 0.6619291 1.577066 
1 1 1   16   28    4 o   22.305   0.6279  494.520   25.855  524.646   47.213  481.615   30.901   22.738   1.0382   21.871   0.7064 0.8670177 1.255732 
1 1 1   16   28    5 o   22.781   0.6677  536.948   27.527  497.763   50.245  553.753   32.904   22.111   1.1362   23.451   0.7015 -1.339790 1.335315 
1 1 1   16   28    6 o   20.329   0.6685  420.889   24.788  413.177   45.343  424.176   29.603   20.141   1.1256   20.518   0.7214 -0.3766041 1.336969 
1 1 1   16   28    7 o   10.438   0.9496  121.672   16.355   96.095   31.047  131.495   19.241   9.4707   1.7016   11.406   0.8435 -1.935203 1.899218 
1 1 1   16   28    8 o   9.9903   0.6901  100.868   13.644  122.400   20.000   82.126   18.659   10.993   0.9097   8.9876   1.0380 2.005572 1.380238 
1 1 1   16   28    9 o   9.3263   0.7217   88.662   13.409   84.840   19.582   92.037   18.400   9.1286   1.0725   9.5239   0.9660 -0.3953257 1.443437 
1 1 1   16   28   10 o   31.411   0.5570  995.449   34.971  1028.94   50.495  964.573   48.480   31.917   0.7911   30.905   0.7843 1.011889 1.113979 
1 1 1   16   28   11 o   9.7127   0.7296   96.553   14.088   86.850   20.265  105.626   19.597   9.2266   1.0982   10.199   0.9608 -0.9722757 1.459152 
1 1 1   16   28   12 o   11.551   0.6397  135.219   14.760  145.125   21.186  125.877   20.575   11.965   0.8853   11.137   0.9237 0.8283634 1.279485 
1 1 1   16   28   13 o   18.232   0.7066  341.171   23.579  331.480   42.723  345.416   28.275   17.977   1.1883   18.487   0.7647 -0.5104885 1.413105 
1 1 1   16   28   14 o   17.281   0.5717  303.259   19.703  284.549   28.310  320.835   27.438   16.753   0.8449   17.810   0.7703 -1.056673 1.143350 
1 1 1   16   28   15 o   7.0885   0.9699   54.591   13.302   36.750   18.966   71.864   18.662   5.8102   1.5872   8.3668   1.1152 -2.556594 1.939824 
1 1 1   16   28   16 f   8.0774   0.8926   70.271   13.579   50.479   19.403   89.272   19.011   6.8184   1.4664   9.3365   1.0181 -2.518102 1.785151 
1 1 1   16   28   17 o   10.514   0.7413  115.584   15.145   85.151   21.466  145.748   21.371   9.0727   1.1830   11.956   0.8938 -2.882875 1.482695 
1 1 1   16   28   18 o   12.378   0.6648  156.986   16.425  165.976   23.049  147.710   23.412   12.749   0.9040   12.007   0.9750 0.7423029 1.329546 
1 1 1   16   28   19 o   14.691   0.6196  220.524   18.178  205.400   25.518  236.105   25.902   14.171   0.9003   15.212   0.8514 -1.040268 1.239148 
1 1 1   16   28   20 o   4.4612   1.1130   18.716   12.936   27.810   17.798   8.5327   18.835   5.0639   1.5829   3.8584   1.5651 1.205551 2.226041 
1 1 1   16   28   21 o   10.006   0.7584  103.719   15.164   98.274   21.049  109.593   21.865   9.7303   1.0816   10.282   1.0633 -0.5514297 1.516750 
1 1 1   16   28   22 f   13.444   0.6398  185.865   17.202  183.847   24.186  187.932   24.472   13.370   0.9045   13.517   0.9052 -0.1474476 1.279655 
1 1 1   16   28   23 o   10.713   0.7253  119.234   15.386   98.564   21.265  141.947   22.291   9.7099   1.0950   11.715   0.9514 -2.005137 1.450572 
1 1 1   16   28   24 o   6.7722   1.2004   50.597   15.288   46.084   18.343   60.860   27.662   6.3971   1.4652   7.1472   1.9018 -0.7500215 2.400787 
1 1 1   16   28   25 o   3.3271   1.0485  -2.9045   13.132  -4.0384   15.834  -0.4063   23.502   2.9441   1.3155   3.7102   1.6331 -0.7660599 2.097061 
1 1 1   16   28   26 o   4.9302   1.2097   20.397   14.597   7.2975   17.664   48.610   25.923   3.6041   1.4945   6.2563   1.9025 -2.652233 2.419318 
1 1 1   16   28   27 o   7.2164   1.1620   56.498   15.823   42.676   19.274   85.072   27.712   5.9943   1.5839   8.4385   1.7008 -2.444221 2.324067 
1 1 1   16   28   28 o   11.292   0.8439  137.792   17.377  135.786   20.721  142.545   31.897   11.352   0.9126   11.233   1.4198 0.1197758 1.687853 
1 1 1   16   28   29 o   7.6516   1.1173   71.364   15.167   73.015   17.902   67.165   28.549   8.1920   1.0927   7.1112   1.9493 1.080818 2.234635 
1 1 1   16   28   30 o   3.1693   1.0053   0.8446   11.126   2.5619   12.383  -6.3496   25.345   2.8641   1.2227   3.4746   1.5961 -0.6105332 2.010659 
1 1 1   16   28   31 o   4.6835   1.1401   13.271   11.777   2.0587   13.152   58.637   26.456   2.8795   1.2451   6.4875   1.9103 -3.607910 2.280280 
1 1 1   16   29    0 o   22.038   0.5897  495.681   25.278  513.304   32.529  468.815   40.162   22.567   0.7207   21.509   0.9336 1.057636 1.179444 
1 1 1   16   29    1 o   7.6229   0.8934   63.236   12.662   73.739   16.560   48.449   19.648   8.5253   0.9712   6.7204   1.4999 1.804883 1.786858 
1 1 1   16   29    2 o   23.541   0.5938  558.283   27.341  550.962   35.072  569.625   43.655   23.371   0.7503   23.711   0.9206 -0.3406372 1.187623 
1 1 1   16   29    3 o   9.7153   0.7620  100.045   14.150  115.643   18.534   78.252   21.907   10.691   0.8668   8.7394   1.2534 1.951812 1.523911 
1 1 1   16   29    4 f   5.0572   1.0228   30.192   12.504  -6.9677   25.135   42.412   14.414   3.7668   1.6719   6.3476   1.1788 -2.580888 2.045644 
1 1 1   16   29    5 o   20.726   0.6574  435.527   24.786  435.418   45.755  435.572   29.488   20.666   1.1070   20.787   0.7093 -0.1215611 1.314767 
1 1 1   16   29    6 o   5.5906   1.1219   36.189   13.411   15.558   25.449   44.120   15.780   4.7278   1.8513   6.4535   1.2678 -1.725784 2.243821 
1 1 1   16   29    7 o   9.2037   0.7281   87.514   13.188   73.202   19.226  100.231   18.123   8.4648   1.1356   9.9426   0.9114 -1.477760 1.456133 
1 1 1   16   29    8 o   3.8115   0.9726   7.2321   10.753   24.849   16.033  -7.1719   14.498   4.8774   1.4987   2.7456   1.2401 2.131772 1.945262 
1 1 1   16   29    9 o   24.375   0.5343  600.374   25.997  597.068   37.889  603.316   35.737   24.303   0.7795   24.446   0.7309 -0.1426792 1.068577 
1 1 1   16   29   10 o   18.454   0.5459  345.062   20.089  331.848   29.179  356.969   27.699   18.108   0.8057   18.800   0.7367 -0.6911888 1.091707 
1 1 1   16   29   11 o   15.236   0.5665  234.391   17.239  249.902   25.153  220.649   23.674   15.711   0.8005   14.762   0.8019 0.9484415 1.133043 
1 1 1   16   29   12 o   6.9444   0.9334   50.975   12.625   61.847   18.161   40.806   17.564   7.7527   1.1713   6.1361   1.4535 1.616567 1.866739 
1 1 1   16   29   13 o   7.8248   0.8892   65.042   13.398   55.432   19.424   73.765   18.506   7.1755   1.4038   8.4742   1.0919 -1.298723 1.778431 
1 1 1   16   29   14 o   25.101   0.5491  639.447   27.537  633.828   39.774  644.620   38.162   24.986   0.7959   25.216   0.7567 -0.2300358 1.098218 
1 1 1   16   29   15 o   12.305   0.6730  154.846   16.559  153.340   23.107  156.437   23.743   12.246   0.9434   12.364   0.9601 -0.1181707 1.346063 
1 1 1   16   29   16 o   10.113   0.7263  105.272   14.668   99.856   20.884  110.544   20.607   9.8472   1.0604   10.379   0.9927 -0.5321560 1.452550 
1 1 1   16   29   17 o   11.205   0.6805  128.955   15.234  127.714   21.983  130.101   21.131   11.145   0.9862   11.264   0.9380 -0.1183844 1.361026 
1 1 1   16   29   18 o   13.826   0.6221  196.634   17.118  178.838   24.564  213.436   23.869   13.196   0.9307   14.457   0.8255 -1.260660 1.244111 
1 1 1   16   29   19 o   7.1358   0.9816   55.671   13.613   36.656   18.909   76.129   19.613   5.7275   1.5928   8.5440   1.1477 -2.816546 1.963276 
1 1 1   16   29   20 o   14.839   0.6128  226.156   18.163  214.340   25.777  237.807   25.596   14.442   0.8924   15.236   0.8400 -0.7934322 1.225572 
1 1 1   16   29   21 o   11.260   0.6878  131.414   15.472  126.568   22.106  136.068   21.663   11.045   1.0007   11.475   0.9440 -0.4299040 1.375668 
1 1 1   16   29   22 o   4.4580   1.1053   20.216   12.370   25.384   17.254   14.750   17.745   4.8153   1.5647   4.1007   1.5615 0.7145839 2.210577 
1 1 1   16   29   23 o   12.765   0.5782  164.436   14.454  151.801   18.375  184.947   23.411   12.163   0.7553   13.367   0.8757 -1.204040 1.156462 
1 1 1   16   29   24 o   11.232   0.8584  137.479   17.902  140.217   21.840  131.874   31.251   11.567   0.9440   10.897   1.4339 0.6703377 1.716769 
1 1 1   16   29   25 o   8.5162   1.0741   85.884   16.294   91.224   19.830   74.787   28.587   9.2498   1.0719   7.7825   1.8616 1.467360 2.148188 
1 1 1   16   29   26 o   4.7936   1.2228   23.249   14.093   17.661   16.900   36.002   25.534   4.1516   1.5359   5.4357   1.9032 -1.284107 2.445598 
1 1 1   16   29   27 o   6.7891   1.2145   53.793   15.495   47.491   18.526   68.465   28.268   6.3181   1.4903   7.2602   1.9181 -0.9421725 2.428963 
1 1 1   16   29   28 o   3.8769   1.1140   12.982   13.063   16.011   15.402   5.2197   24.656   3.9202   1.4630   3.8336   1.6804 0.8652544E-01 2.228072 
1 1 1   16   29   29 o   6.0206   1.1687   40.287   12.328   35.522   13.777   59.423   27.608   5.5002   1.2770   6.5411   1.9577 -1.040879 2.337365 
1 1 1   16   30    0 o   32.656   0.6419  1076.27   40.767  1059.58   51.754  1103.54   66.175   32.375   0.7993   32.937   1.0046 -0.5619736 1.283738 
1 1 1   16   30    1 o   11.747   0.6490  137.498   15.079  123.940   19.628  157.027   23.556   11.058   0.8875   12.435   0.9472 -1.377257 1.297968 
1 1 1   16   30    2 o   6.2855   0.9620   42.550   11.863   48.217   15.713   35.038   18.091   6.8660   1.1442   5.7050   1.5467 1.161028 1.923952 
1 1 1   16   30    3 o   20.062   0.5845  401.097   23.118  372.726   29.866  443.513   36.517   19.204   0.7776   20.919   0.8728 -1.715633 1.168951 
1 1 1   16   30    4 o   21.197   0.6514  455.380   25.211  458.081   46.314  454.243   30.055   21.176   1.0935   21.218   0.7083 -0.4113960E-01 1.302856 
1 1 1   16   30    5 o   27.721   0.6658  779.536   33.938  784.550   61.588  777.349   40.670   27.698   1.1118   27.745   0.7329 -0.4686928E-01 1.331638 
1 1 1   16   30    6 o   12.997   0.7645  174.926   17.665  167.460   33.424  177.819   20.808   12.736   1.3122   13.258   0.7847 -0.5226278 1.528974 
1 1 1   16   30    7 o   14.166   0.5752  204.020   16.205  195.271   23.911  211.452   22.038   13.873   0.8618   14.459   0.7621 -0.5860052 1.150382 
1 1 1   16   30    8 o   13.119   0.6036  177.420   15.584  151.626   22.985  199.367   21.202   12.201   0.9419   14.037   0.7552 -1.835191 1.207278 
1 1 1   16   30    9 o   10.465   0.6585  111.461   13.736  113.451   20.331  109.791   18.632   10.543   0.9642   10.386   0.8970 0.1573334 1.316909 
1 1 1   16   30   10 f   6.0016   0.9820   38.770   11.546   43.573   17.030   34.683   15.707   6.3488   1.3805   5.6543   1.3971 0.6944942 1.964092 
1 1 1   16   30   11 o   11.347   0.6575  133.035   14.730  113.598   21.398  150.542   20.308   10.527   1.0163   12.167   0.8345 -1.640026 1.315041 
1 1 1   16   30   12 o   4.8446   1.0761   24.710   11.637   27.677   16.860   22.011   16.082   5.0739   1.5324   4.6153   1.5112 0.4585876 2.152190 
1 1 1   16   30   13 o   16.196   0.5693  268.000   18.343  250.644   26.761  283.381   25.193   15.683   0.8532   16.710   0.7538 -1.027095 1.138505 
1 1 1   16   30   14 o   24.558   0.5441  612.393   26.703  630.412   38.687  595.996   36.905   24.899   0.7769   24.217   0.7619 0.6815605 1.088163 
1 1 1   16   30   15 o   3.3658   1.0025   1.0832   12.041   10.059   16.174 -10.0787   18.036   3.7606   1.4750   2.9710   1.3580 0.7896559 2.004947 
1 1 1   16   30   16 o   10.619   0.7084  116.250   15.013  106.126   20.892  127.061   21.589   10.132   1.0310   11.107   0.9719 -0.9746065 1.416864 
1 1 1   16   30   17 o   8.1774   0.8214   69.871   13.431   68.829   19.100   70.890   18.889   8.1124   1.1772   8.2425   1.1458 -0.1300898 1.642800 
1 1 1   16   30   18 o   10.598   0.6848  115.933   14.498  124.132   20.814  108.206   20.206   10.969   0.9488   10.228   0.9878 0.7409706 1.369673 
1 1 1   16   30   19 o   9.2589   0.7615   90.534   13.864   73.157   19.789  107.282   19.428   8.3338   1.1873   10.184   0.9539 -1.850086 1.522995 
1 1 1   16   30   20 o   9.3739   0.8827   98.757   14.690   54.903   20.709  143.166   20.840   6.9705   1.5277   11.777   0.8848 -4.806896 1.765397 
1 1 1   16   30   21 o   4.7470   1.0488   24.000   11.003   18.614   14.276   31.884   17.271   4.2036   1.4249   5.2903   1.5394 -1.086679 2.097670 
1 1 1   16   30   22 o   9.8578   0.8632  106.600   14.552  108.649   16.873  100.654   28.747   10.242   0.8237   9.4738   1.5172 0.7679596 1.726379 
1 1 1   16   30   23 o   3.9465   1.1465   9.4360   13.581   5.7639   16.347   17.617   24.401   3.4250   1.4304   4.4680   1.7923 -1.043021 2.293085 
1 1 1   16   30   24 o   15.764   0.7027  252.149   21.312  225.051   26.223  304.871   36.577   14.653   0.8948   16.875   1.0838 -2.221620 1.405438 
1 1 1   16   30   25 o   4.4934   1.1135   22.358   14.025   34.413   17.141  -2.0605   24.394   5.3702   1.5248   3.6167   1.6232 1.753489 2.227062 
1 1 1   16   30   26 o   6.1176   1.2111   47.078   14.901   46.999   18.153   47.241   26.092   6.2662   1.4733   5.9690   1.9227 0.2972441 2.422269 
1 1 1   16   30   27 o   3.7205   1.1075   5.3650   13.183  -1.9371   15.822   21.946   23.842   2.9448   1.3155   4.4963   1.7821 -1.551527 2.215047 
1 1 1   16   30   28 o   3.6687   0.9920   10.375   12.530   24.938   14.693 -28.4498   23.990   4.5279   1.4412   2.8095   1.3635 1.718359 1.984000 
1 1 1   16   31    0 o   16.910   0.5868  283.422   19.570  252.425   25.241  330.134   30.986   15.785   0.7995   18.034   0.8591 -2.248940 1.173579 
1 1 1   16   31    1 o   16.973   0.5942  294.248   19.696  301.876   25.461  282.882   31.079   17.277   0.7369   16.669   0.9323 0.6083031 1.188305 
1 1 1   16   31    2 o   12.756   0.6432  164.071   16.213  156.261   21.142  175.223   25.263   12.405   0.8522   13.108   0.9636 -0.7032242 1.286391 
1 1 1   16   31    3 o   16.786   0.5942  288.011   19.572  296.643   25.568  275.793   30.419   17.119   0.7468   16.453   0.9244 0.6654739 1.188347 
1 1 1   16   31    4 o   15.464   0.6685  235.441   18.860  265.032   35.597  223.894   22.237   16.059   1.1083   14.870   0.7477 1.189107 1.336985 
1 1 1   16   31    5 o   10.215   0.8177  105.130   14.764  112.989   28.992  102.379   17.155   10.397   1.3942   10.033   0.8549 0.3638897 1.635441 
1 1 1   16   31    6 o   14.702   0.6893  212.832   18.464  241.264   34.975  201.845   21.741   15.296   1.1433   14.108   0.7705 1.188434 1.378683 
1 1 1   16   31    7 o   23.691   0.5291  570.174   24.976  552.844   36.591  585.292   34.176   23.338   0.7840   24.045   0.7107 -0.7069073 1.058140 
1 1 1   16   31    8 o   8.2126   0.7493   68.232   12.185   83.283   18.490   56.677   16.201   9.0073   1.0264   7.4179   1.0920 1.589418 1.498672 
1 1 1   16   31    9 o   23.411   0.5308  555.696   24.794  560.928   36.427  551.179   33.843   23.502   0.7750   23.319   0.7257 0.1831760 1.061669 
1 1 1   16   31   10 o   9.9500   0.6725  100.980   13.354  108.530   19.679   94.536   18.181   10.292   0.9560   9.6080   0.9461 0.6840639 1.345061 
1 1 1   16   31   11 o   11.900   0.6305  146.545   14.808  130.159   21.956  160.218   20.056   11.257   0.9752   12.544   0.7994 -1.286874 1.261008 
1 1 1   16   31   12 o   3.9680   1.0001   11.625   10.908   25.643   16.034  -0.4500   14.882   4.8735   1.4990   3.0626   1.3243 1.810936 2.000211 
1 1 1   16   31   13 f   9.0632   0.7261   84.749   13.148   90.239   18.989   79.693   18.222   9.3478   1.0157   8.7785   1.0379 0.5693245 1.452192 
1 1 1   16   31   14 o   4.4150   1.0066   17.597   11.245   33.931   16.428   3.1984   15.425   5.5345   1.4623   3.2956   1.3838 2.238938 2.013214 
1 1 1   16   31   15 o   7.5850   0.8234   60.183   12.428   60.481   18.524   59.939   16.760   7.5852   1.2211   7.5847   1.1049 0.4925728E-03 1.646734 
1 1 1   16   31   16 o   13.711   0.6248  194.149   16.995  165.739   23.955  222.940   24.115   12.669   0.9454   14.753   0.8173 -2.083376 1.249684 
1 1 1   16   31   17 o   13.218   0.6232  180.639   16.406  196.859   23.014  163.879   23.393   13.845   0.8311   12.591   0.9290 1.254019 1.246471 
1 1 1   16   31   18 o   7.5843   0.7860   59.385   11.721   54.699   15.033   66.651   18.720   7.2335   1.0391   7.9352   1.1796 -0.7016945 1.571984 
1 1 1   16   31   19 o   13.299   0.6790  189.486   16.057  196.429   19.053  172.463   29.832   13.864   0.6871   12.733   1.1714 1.130821 1.358050 
1 1 1   16   31   20 o   6.3113   1.0470   45.929   12.331   47.125   14.635   43.002   22.895   6.6529   1.0999   5.9697   1.7819 0.6832142 2.094012 
1 1 1   16   31   21 o   5.0169   1.1269   24.096   11.756   16.635   13.725   44.647   22.779   3.9829   1.3953   6.0509   1.7700 -2.068081 2.253806 
1 1 1   16   31   22 o   4.9052   1.1066   29.213   12.155   33.346   14.011   16.639   24.439   5.4064   1.3096   4.4039   1.7841 1.002493 2.213156 
1 1 1   16   31   23 o   5.4271   1.1809   36.448   13.981   39.464   17.158   30.488   24.119   5.7782   1.4786   5.0760   1.8416 0.7021213 2.361747 
1 1 1   16   31   24 o   6.0152   1.1511   46.845   14.367   53.302   17.810   34.816   24.309   6.7707   1.3624   5.2597   1.8558 1.510914 2.302171 
1 1 1   16   31   25 o   2.7367   0.9156 -13.6097   12.682  -9.1691   15.357 -23.1315   22.488   2.6267   1.2193   2.8468   1.3661 -0.2200871 1.831136 
1 1 1   16   31   26 o   4.2073   1.0766   6.9911   13.543 -14.7584   16.957   45.314   22.508   2.5779   1.2228   5.8367   1.7724 -3.258815 2.153256 
1 1 1   16   32    0 o   20.145   0.5919  414.891   23.266  422.225   29.956  403.742   36.935   20.411   0.7338   19.879   0.9290 0.5313873 1.183842 
1 1 1   16   32    1 o   12.381   0.6318  153.432   15.474  137.095   20.145  176.941   24.166   11.599   0.8684   13.163   0.9180 -1.563770 1.263679 
1 1 1   16   32    2 o   19.221   0.5853  372.900   22.161  359.249   28.718  392.996   34.844   18.815   0.7632   19.628   0.8876 -0.8132896 1.170608 
1 1 1   16   32    3 o   15.569   0.6000  246.384   18.406  243.962   24.006  249.839   28.672   15.500   0.7744   15.638   0.9168 -0.1377735 1.200070 
1 1 1   16   32    4 o   24.949   0.6395  621.823   29.204  671.135   54.294  601.747   34.643   25.530   1.0634   24.369   0.7108 1.160339 1.279048 
1 1 1   16   32    5 f   12.475   0.7443  162.417   16.143  155.738   31.577  164.780   18.782   12.207   1.2934   12.744   0.7369 -0.5365915 1.488613 
1 1 1   16   32    6 o   7.7945   1.0659   69.591   13.758   57.985   27.904   73.319   15.814   7.1290   1.9159   8.4600   0.9347 -1.331046 2.131762 
1 1 1   16   32    7 o   12.682   0.5808  163.409   14.683  171.286   21.855  156.928   19.824   12.953   0.8436   12.412   0.7986 0.5415907 1.161658 
1 1 1   16   32    8 o   8.0392   0.7470   66.279   11.961   74.147   17.868   59.892   16.099   8.4682   1.0550   7.6102   1.0577 0.8580241 1.493966 
1 1 1   16   32    9 o   10.783   0.6440  120.187   13.755  111.143   20.407  127.718   18.622   10.386   0.9824   11.180   0.8328 -0.7940197 1.287926 
1 1 1   16   32   10 o   24.351   0.5328  604.279   25.870  597.741   37.973  609.941   35.340   24.210   0.7842   24.493   0.7214 -0.2823925 1.065587 
1 1 1   16   32   11 o   11.549   0.6212  137.309   14.249  131.731   21.170  141.929   19.268   11.314   0.9355   11.783   0.8176 -0.4691429 1.242441 
1 1 1   16   32   12 o   10.269   0.6544  108.017   13.405  117.570   19.827   99.974   18.194   10.685   0.9278   9.8541   0.9231 0.8305168 1.308839 
1 1 1   16   32   13 f   20.223   0.5359  417.884   21.604  412.678   31.760  422.367   29.472   20.087   0.7906   20.358   0.7238 -0.2711067 1.071883 
1 1 1   16   32   14 o   3.7651   0.9998   10.540   10.995  -1.1750   16.261   20.408   14.924   3.1362   1.3699   4.3940   1.4566 -1.257828 1.999575 
1 1 1   16   32   15 o   17.573   0.5397  316.488   18.863  313.375   28.098  319.042   25.450   17.472   0.8041   17.674   0.7200 -0.2026978 1.079328 
1 1 1   16   32   16 o   14.293   0.6047  214.711   16.111  222.319   19.753  199.592   27.848   14.765   0.6689   13.821   1.0075 0.9442825 1.209328 
1 1 1   16   32   17 o   4.2044   1.0669   18.571   11.639   24.202   13.341   0.6273   23.815   4.6485   1.3530   3.7604   1.6498 0.8880816 2.133709 
1 1 1   16   32   18 o   8.6471   0.9709   87.562   13.503   91.830   15.595   74.780   26.990   9.4056   0.8290   7.8887   1.7559 1.516897 1.941741 
1 1 1   16   32   19 o   3.6875   1.0706   8.4132   11.078   7.1806   12.673   12.406   22.811   3.2289   1.2929   4.1460   1.7068 -0.9170702 2.141197 
1 1 1   16   32   20 o   4.1245   1.0479   18.109   11.225   22.698   13.662   8.5758   19.691   4.4719   1.3850   3.7771   1.5730 0.6947908 2.095859 
1 1 1   16   32   21 o   6.4169   1.0256   48.531   12.114   49.943   14.370   45.065   22.518   6.8226   1.0531   6.0113   1.7602 0.8113694 2.051212 
1 1 1   16   32   22 o   4.4546   1.0847   16.902   11.192   8.0566   13.168   39.917   21.241   3.2804   1.3163   5.6288   1.7243 -2.348457 2.169326 
1 1 1   16   32   23 o   5.8036   1.1714   44.648   15.130   55.220   19.207   27.361   24.561   6.8009   1.4560   4.8064   1.8355 1.994416 2.342841 
1 1 1   16   32   24 o   5.6331   1.1929   42.356   14.909   48.938   19.025   31.882   24.000   6.2867   1.5280   4.9795   1.8324 1.307192 2.385896 
1 1 1   16   32   25 o   5.6853   1.2267   42.907   15.020   42.769   19.056   43.132   24.408   5.7796   1.5960   5.5911   1.8632 0.1885853 2.453303 
1 1 1   16   33    0 o   5.5719   1.0626   35.304   11.741   38.204   14.112   28.779   21.165   5.9473   1.2271   5.1965   1.7351 0.7507486 2.125234 
1 1 1   16   33    1 o   15.940   0.6016  260.614   18.795  264.269   24.383  255.263   29.501   16.115   0.7566   15.765   0.9356 0.3492174 1.203228 
1 1 1   16   33    2 o   15.713   0.5954  252.778   18.423  254.910   24.114  249.790   28.552   15.823   0.7620   15.602   0.9150 0.2209187 1.190728 
1 1 1   16   33    3 o   11.687   0.6452  139.588   14.932  136.065   19.672  144.376   22.936   11.533   0.8529   11.842   0.9685 -0.3085527 1.290475 
1 1 1   16   33    4 o   3.2885   0.9813   3.6473   10.523 -13.3073   22.134   8.5985   11.961   3.2339   1.4878   3.3432   1.2799 -0.1093166 1.962564 
1 1 1   16   33    5 o   11.165   0.7445  124.333   14.574  139.399   29.245  119.355   16.810   11.510   1.2704   10.820   0.7768 0.6902828 1.489086 
1 1 1   16   33    6 o   6.0753   1.1148   33.595   12.250   61.622   25.357   25.063   13.992   7.3575   1.7489   4.7932   1.3829 2.564229 2.229644 
1 1 1   16   33    7 o   11.740   0.5875  139.825   13.715  152.195   20.810  130.327   18.235   12.187   0.8538   11.292   0.8074 0.8951454 1.175073 
1 1 1   16   33    8 o   3.7583   0.9860   12.005   10.182   5.1511   15.260   17.506   13.670   3.3816   1.3945   4.1349   1.3944 -0.7533388 1.972068 
1 1 1   16   33    9 o   8.7191   0.7011   78.420   12.165   81.779   18.282   75.751   16.297   8.8741   1.0301   8.5641   0.9515 0.3100529 1.402275 
1 1 1   16   33   10 o   10.083   0.6576  105.167   13.166  103.302   19.726  106.666   17.681   9.9813   0.9881   10.184   0.8681 -0.2026596 1.315285 
1 1 1   16   33   11 o   10.355   0.6537  112.329   13.329   99.255   19.873  123.019   17.969   9.7641   1.0177   10.946   0.8208 -1.181919 1.307418 
1 1 1   16   33   12 o   3.1801   0.9278   3.2709   10.028  -6.1941   15.271   10.448   13.298   2.8129   1.2714   3.5473   1.3515 -0.7343743 1.855570 
1 1 1   16   33   13 o   4.7036   1.0470   23.843   10.570   22.447   12.981   26.590   18.212   4.5094   1.3407   4.8978   1.6084 -0.3883824 2.093902 
1 1 1   16   33   14 o   12.399   0.6448  161.738   14.759  164.871   17.877  155.029   26.159   12.687   0.7045   12.110   1.0800 0.5767860 1.289506 
1 1 1   16   33   15 o   4.2896   0.9985   20.248   9.9023   21.395   13.060   18.698   15.187   4.3792   1.3538   4.2001   1.4679 0.1791101 1.996914 
1 1 1   16   33   16 o   16.768   0.5741  289.933   18.081  286.465   22.039  297.072   31.621   16.719   0.6591   16.817   0.9402 -0.9747887E-01 1.148169 
1 1 1   16   33   17 o   17.348   0.5823  313.931   18.745  315.696   22.712  310.160   33.199   17.553   0.6470   17.144   0.9682 0.4086800 1.164508 
1 1 1   16   33   18 o   11.810   0.6903  139.042   14.792  127.874   17.296  169.451   28.539   11.100   0.7791   12.520   1.1397 -1.420324 1.380539 
1 1 1   16   33   19 o   6.7264   1.0644   46.697   12.694   37.780   14.701   72.826   25.164   5.7254   1.3119   7.7274   1.6765 -2.002050 2.128781 
1 1 1   16   33   20 f   4.3356   1.1527   17.434   12.172   12.863   14.104   30.778   24.098   3.6558   1.3921   5.0155   1.8376 -1.359683 2.305356 
1 1 1   16   33   21 o   3.6710   1.0248   12.209   11.094   15.268   13.820   6.6645   18.603   3.8028   1.3918   3.5393   1.5045 0.2634327 2.049594 
1 1 1   16   33   22 o   4.3188   1.0001   14.232   11.192  -1.6746   13.925   43.262   18.811   2.7735   1.2369   5.8640   1.5719 -3.090563 2.000181 
1 1 1   16   33   23 o   5.8477   1.1701   44.719   14.281   46.469   18.795   42.328   21.966   6.0751   1.5437   5.6202   1.7588 0.4549146 2.340157 
1 1 1   16   34    0 o   18.350   0.5059  342.373   18.538  349.868   27.071  335.755   25.439   18.532   0.7304   18.168   0.7001 0.3640079 1.011752 
1 1 1   16   34    1 o   5.3719   1.0802   27.739   11.895   18.022   14.419   48.442   21.046   4.2016   1.4320   6.5422   1.6176 -2.340652 2.160381 
1 1 1   16   34    2 o   14.915   0.5999  229.435   17.548  234.934   22.864  221.554   27.374   15.173   0.7534   14.656   0.9339 0.5169210 1.199892 
1 1 1   16   34    3 o   10.357   0.6758  109.768   13.886  102.685   18.305  119.370   21.313   9.9809   0.9170   10.734   0.9928 -0.7527847 1.351506 
1 1 1   16   34    4 o   8.8414   0.9808   93.423   13.329   69.601   27.471  100.758   15.244   7.7536   1.8052   9.9291   0.7676 -2.175445 1.961644 
1 1 1   16   34    5 o   6.4702   1.0418   43.607   11.632   53.550   24.017   40.560   13.295   6.8024   1.7540   6.1379   1.1245 0.6645632 2.083520 
1 1 1   16   34    6 f   12.687   0.7344  166.698   16.392  170.147   31.949  165.465   19.097   12.652   1.2626   12.723   0.7505 -0.7091427E-01 1.468850 
1 1 1   16   34    7 o   18.752   0.5228  360.961   19.424  347.594   29.217  371.548   26.003   18.408   0.7936   19.095   0.6809 -0.6871090 1.045633 
1 1 1   16   34    8 o   12.264   0.5727  154.856   13.895  152.733   21.171  156.463   18.416   12.165   0.8702   12.364   0.7448 -0.1992521 1.145400 
1 1 1   16   34    9 f   14.075   0.4973  202.391   13.942  201.406   18.869  203.574   20.690   14.051   0.6714   14.100   0.7337 -0.4843998E-01 0.9945595 
1 1 1   16   34   10 o   6.8089   0.8906   53.784   11.144   62.175   14.107   39.856   18.175   7.7331   0.9121   5.8846   1.5300 1.848495 1.781250 
1 1 1   16   34   11 o   12.275   0.6303  161.370   14.282  169.918   17.469  144.139   24.801   12.882   0.6780   11.668   1.0628 1.214342 1.260690 
1 1 1   16   34   12 o   6.4250   0.9239   47.633   11.117   51.886   13.880   40.024   18.567   7.0146   0.9893   5.8354   1.5606 1.179207 1.847746 
1 1 1   16   34   13 o   4.8060   0.9912   27.662   10.567   34.195   13.179   15.901   17.683   5.5225   1.2253   4.0895   1.5584 1.432951 1.982407 
1 1 1   16   34   14 o   6.7816   0.8978   50.787   11.353   50.149   14.074   51.976   19.208   6.8723   1.0240   6.6910   1.4750 0.1813064 1.795631 
1 1 1   16   34   15 o   13.788   0.6365  201.344   16.411  204.903   20.094  194.213   28.440   14.095   0.7128   13.481   1.0548 0.6142797 1.273078 
1 1 1   16   34   16 o   12.293   0.6734  167.626   15.306  184.851   19.087  136.599   25.617   13.372   0.7137   11.213   1.1423 2.159089 1.346879 
1 1 1   16   34   17 f   3.8781   0.9850   15.682   9.8153   11.945   13.609   19.733   14.170   3.5742   1.3659   4.1821   1.4196 -0.6078820 1.970065 
1 1 1   16   34   18 o   3.8835   0.9985   16.079   10.027   16.668   13.632   15.385   14.799   3.9121   1.3887   3.8550   1.4350 0.5709529E-01 1.996951 
1 1 1   16   34   19 o   14.460   0.6532  215.827   17.106  205.547   20.120  242.641   32.495   14.047   0.7162   14.872   1.0925 -0.8250713 1.306300 
1 1 1   16   34   20 o   14.181   0.6863  214.779   17.473  210.629   20.589  225.465   33.036   14.183   0.7258   14.180   1.1649 0.2950668E-02 1.372521 
1 1 1   16   35    0 o   3.7742   0.9909   12.482   9.7622   16.037   15.733   10.256   12.449   4.0764   1.4861   3.4720   1.3113 0.6044044 1.981900 
1 1 1   16   35    1 o   12.380   0.6766  159.940   16.294  161.905   20.862  156.867   26.093   12.536   0.8321   12.224   1.0673 0.3117867 1.353293 
1 1 1   16   35    2 o   18.002   0.6056  333.693   21.310  330.104   27.341  339.247   34.014   17.938   0.7621   18.066   0.9414 -0.1273460 1.211196 
1 1 1   16   35    3 o   3.5494   1.0115   7.9039   11.193   12.005   15.074   2.8638   16.711   3.7538   1.4369   3.3449   1.4240 0.4088089 2.022989 
1 1 1   16   35    4 o   12.173   0.7093  149.371   14.992  167.496   30.475  143.585   17.219   12.511   1.2180   11.835   0.7274 0.6751575 1.418656 
1 1 1   16   35    5 o   5.5250   0.9249   33.831   9.8107   35.958   16.120   32.580   12.364   5.6148   1.4312   5.4351   1.1719 0.1796579 1.849809 
1 1 1   16   35    6 o   7.6042   0.8302   67.594   11.287   43.432   17.503   84.796   14.769   6.1560   1.4462   9.0525   0.8157 -2.896518 1.660413 
1 1 1   16   35    7 o   3.3103   0.8948   7.7179   9.1330   15.990   11.559  -6.0302   14.901   3.8686   1.2818   2.7519   1.2487 1.116701 1.789523 
1 1 1   16   35    8 o   5.4222   0.9481   31.438   10.071   23.903   12.653   44.462   16.635   4.5981   1.3116   6.2463   1.3694 -1.648119 1.896136 
1 1 1   16   35    9 o   2.9540   0.8833   2.7880   8.9509   5.5256   11.336  -1.7448   14.587   3.0070   1.2162   2.9011   1.2813 0.1058924 1.766572 
1 1 1   16   35   10 o   9.8441   0.6572  101.030   12.444   98.941   15.549  104.752   20.755   9.7669   0.7960   9.9212   1.0460 -0.1542816 1.314436 
1 1 1   16   35   11 o   4.6306   0.8274   24.879   9.9683   42.412   12.602  -4.4224   16.292   6.3252   0.9962   2.9361   1.3214 3.389023 1.654884 
1 1 1   16   35   12 o   8.0958   0.7355   67.764   11.563   61.059   14.443   79.732   19.297   7.5994   0.9503   8.5923   1.1229 -0.9929061 1.471047 
1 1 1   16   35   13 o   6.8558   0.9211   59.448   11.514   74.401   14.511   34.030   18.918   8.4164   0.8620   5.2952   1.6282 3.121181 1.842291 
1 1 1   16   35   14 o   3.2111   0.9383   4.4564   9.7600  -0.8036   12.550   12.506   15.525   2.7141   1.1941   3.7081   1.4477 -0.9940147 1.876589 
1 1 1   16   35   15 o   6.7362   0.9493   58.335   12.060   74.612   15.364   32.200   19.468   8.3733   0.9174   5.0991   1.6623 3.274145 1.898681 
1 1 1   16   35   16 o   6.0061   1.0758   42.343   12.085   39.555   14.350   49.143   22.412   5.8399   1.2652   6.1724   1.7404 -0.3324952 2.151675 
1 1 1   16   35   17 o   3.8092   1.0269   14.688   10.537   13.439   13.182   16.900   17.538   3.6148   1.3526   4.0037   1.5454 -0.3889346 2.053773 
1 1 1   16   35   18 o   10.960   0.6366  128.132   13.577  125.037   17.258  133.160   21.995   10.872   0.7937   11.048   0.9954 -0.1758795 1.273104 
1 1 1   16   36    0 o   7.6864   0.6151   61.627   9.4401   66.332   13.473   57.089   13.231   7.9841   0.8438   7.3888   0.8953 0.5952420 1.230255 
1 1 1   16   36    1 o   5.5068   0.9925   32.531   10.200   28.772   12.087   41.831   19.013   5.0641   1.2100   5.9495   1.5737 -0.8853760 1.985058 
1 1 1   16   36    2 o   11.758   0.6926  145.593   15.842  144.645   20.195  147.109   25.543   11.780   0.8571   11.735   1.0883 0.4494381E-01 1.385294 
1 1 1   16   36    3 o   15.703   0.6239  259.355   19.168  266.540   24.911  248.928   30.012   16.048   0.7762   15.358   0.9771 0.6902552 1.247862 
1 1 1   16   36    4 o   9.8737   0.7247  102.338   14.144   96.194   18.438  111.123   22.049   9.5500   0.9653   10.197   1.0811 -0.6473198 1.449358 
1 1 1   16   36    5 o   7.1578   0.8897   56.690   12.481   55.480   17.617   57.909   17.686   7.0187   1.3030   7.2969   1.2119 -0.2782626 1.779449 
1 1 1   16   36    6 o   5.0879   0.9383   23.469   11.848   58.323   18.402  -1.2111   15.485   7.1764   1.3311   2.9993   1.3227 4.177030 1.876526 
1 1 1   16   36    7 o   5.5181   1.0023   35.646   11.307   27.571   16.059   43.586   15.923   4.8612   1.5010   6.1749   1.3287 -1.313679 2.004598 
1 1 1   16   36    8 o   11.961   0.6576  152.749   15.533  168.018   21.183  134.990   22.845   12.676   0.8355   11.245   1.0158 1.430707 1.315252 
1 1 1   16   36    9 o   13.935   0.6341  210.270   17.102  236.793   22.616  174.850   26.136   15.099   0.7489   12.770   1.0233 2.328724 1.268106 
1 1 1   16   36   10 o   6.7479   0.9227   52.301   12.000   50.260   16.816   54.419   17.130   6.6008   1.3199   6.8951   1.2896 -0.2942801 1.845357 
1 1 1   16   36   11 o   9.2846   0.6891   89.273   12.558   76.372   15.996  109.996   20.273   8.4581   0.9456   10.111   1.0025 -1.652988 1.378110 
1 1 1   16   36   12 o   4.8691   0.9577   24.790   10.163   12.468   12.893   45.011   16.517   3.5586   1.3365   6.1796   1.3721 -2.620970 1.915489 
1 1 1   16   36   13 o   4.7891   0.9916   25.202   10.202   16.411   12.930   39.698   16.604   3.8534   1.3540   5.7247   1.4489 -1.871231 1.983114 
1 1 1   16   36   14 o   5.1736   0.8613   27.098   10.385   5.9140   13.489   57.939   16.275   3.1290   1.3024   7.2182   1.1274 -4.089217 1.722563 
1 1 1   16   36   15 o   15.841   0.6057  271.728   18.006  280.557   22.239  254.926   30.678   16.407   0.6777   15.275   1.0042 1.132627 1.211499 
1 1 1   16   37    0 o   12.257   0.6219  161.401   14.351  169.383   17.859  146.849   24.113   12.807   0.6973   11.707   1.0299 1.099775 1.243712 
1 1 1   16   37    1 o   7.3631   0.8230   61.992   11.083   68.117   14.043   51.878   18.045   8.0462   0.8727   6.6800   1.3957 1.366189 1.646038 
1 1 1   16   37    2 o   7.2013   0.9446   59.447   13.175   63.205   17.786   54.878   19.614   7.5948   1.1709   6.8078   1.4826 0.7870121 1.889190 
1 1 1   16   37    3 o   3.4821   1.0199   4.6168   11.986  -4.9152   15.945   17.003   18.176   2.8567   1.2944   4.1075   1.5765 -1.250848 2.039822 
1 1 1   16   37    4 o   12.041   0.8754  159.994   20.324  165.828   33.557  156.615   25.541   12.053   1.3921   12.029   1.0616 0.2330208E-01 1.750725 
1 1 1   16   37    5 o   12.333   0.6802  162.837   16.690  182.825   23.792  143.472   23.418   13.124   0.9064   11.542   1.0145 1.582045 1.360425 
1 1 1   16   37    6 o   11.639   0.6925  145.346   16.102  154.023   22.930  136.905   22.617   12.001   0.9554   11.277   1.0028 0.7237291 1.385042 
1 1 1   16   37    7 o   11.802   0.6605  154.814   14.827  182.286   19.570  117.790   22.718   13.223   0.7400   10.381   1.0942 2.841888 1.320920 
1 1 1   16   37    8 o   7.9355   0.8216   69.627   13.026   73.935   18.926   65.751   17.954   8.1707   1.1582   7.7003   1.1658 0.4703946 1.643299 
1 1 1   16   37    9 o   9.2734   0.7392   93.831   13.691   87.591   19.142  100.368   19.590   8.9388   1.0707   9.6080   1.0195 -0.6692219 1.478426 
1 1 1   16   37   10 o   5.0381   1.0470   31.382   11.328   27.393   16.090   35.302   15.951   4.7159   1.5089   5.3603   1.4520 -0.6443620 2.094030 
1 1 1   16   37   11 o   5.7115   1.0362   40.484   11.989   46.238   16.863   34.602   17.050   6.1810   1.3970   5.2420   1.5307 0.9389067 2.072343 
1 1 1   16   38    0 o   5.1361   1.0170   32.609   10.972   36.581   14.278   26.881   17.144   5.5766   1.3036   4.6956   1.5614 0.8810248 2.034037 
1 1 1   16   38    1 o   7.4707   0.8614   64.953   12.050   72.098   15.744   54.850   18.722   8.1784   0.9625   6.7629   1.4289 1.415495 1.722869 
1 1 1   16   38    2 o   3.7636   1.0207   13.252   11.186   5.2196   15.828   21.266   15.810   3.2636   1.3876   4.2637   1.4973 -1.000106 2.041382 
1 1 1   16   38    3 o   11.862   0.7015  155.736   16.238  177.329   21.945  129.608   24.140   12.914   0.8496   10.810   1.1166 2.104855 1.403080 
1 1 1   16   38    4 o   4.4822   1.0582   23.875   12.461   36.425   16.475   7.0976   19.049   5.4229   1.4784   3.5414   1.5144 1.881434 2.116351 
1 1 1   16   38    5 o   4.6838   1.0786   26.213   11.727   35.559   17.796   19.040   15.591   5.2915   1.5691   4.0761   1.4804 1.215475 2.157201 
1 1 1   16   38    6 o   5.0878   1.0755   31.272   11.983   43.459   18.358   22.224   15.818   5.8701   1.5433   4.3055   1.4985 1.564629 2.151052 
1 1 1   17    0    0 o   37.671   1.1712  1424.58   88.045   0.0000   0.0000  1424.58   88.045   37.671   1.1712   37.671   1.1712 -0.000000 0.000000 
1 1 1   17    0    1 o   37.799   1.1813  1434.37   89.107   0.0000   0.0000  1434.37   89.107   37.799   1.1813   37.799   1.1813 -0.000000 0.000000 
1 1 1   17    0    2 o   26.936   1.0538  729.474   56.572   0.0000   0.0000  729.474   56.572   26.936   1.0538   26.936   1.0538 -0.000000 0.000000 
1 1 1   17    0    3 o   76.367   1.8448  5857.23  281.398   0.0000   0.0000  5857.23  281.398   76.367   1.8448   76.367   1.8448 -0.000000 0.000000 
1 1 1   17    0    4 o   10.790   1.2275  121.014   25.605   0.0000   0.0000  121.014   25.605   10.790   1.2275   10.790   1.2275 -0.000000 0.000000 
1 1 1   17    0    5 o   52.034   1.4090  2717.96  146.394   0.0000   0.0000  2717.96  146.394   52.034   1.4090   52.034   1.4090 -0.000000 0.000000 
1 1 1   17    0    6 o   45.565   1.3067  2084.29  118.856   0.0000   0.0000  2084.29  118.856   45.565   1.3067   45.565   1.3067 -0.000000 0.000000 
1 1 1   17    0    7 o   37.885   1.2055  1441.42   91.127   0.0000   0.0000  1441.42   91.127   37.885   1.2055   37.885   1.2055 -0.000000 0.000000 
1 1 1   17    0    8 o   28.872   1.1280  838.308   64.910   0.0000   0.0000  838.308   64.910   28.872   1.1280   28.872   1.1280 -0.000000 0.000000 
1 1 1   17    0    9 o   26.549   0.7666  706.107   40.456  646.726   55.319  774.378   59.316   25.347   1.0959   27.752   1.0723 -0.000000 0.000000 
1 1 1   17    0   10 o   30.475   0.7940  932.173   48.205  884.567   66.739  984.101   69.703   29.659   1.1288   31.292   1.1170 -0.000000 0.000000 
1 1 1   17    0   11 o   22.392   0.7704  503.153   34.216  457.254   46.705  556.326   50.270   21.284   1.1039   23.499   1.0747 -0.000000 0.000000 
1 1 1   17    0   12 o   14.416   0.9225  216.365   25.485  255.612   35.571  174.977   36.529   15.856   1.1351   12.975   1.4546 -0.000000 0.000000 
1 1 1   17    0   13 o   10.181   1.2881  116.907   22.535  139.896   30.782   90.359   33.080   11.575   1.3817   8.7876   2.1744 -0.000000 0.000000 
1 1 1   17    0   14 o   65.839   1.1733  4358.10  154.269  4308.92  217.534  4407.87  218.811   65.463   1.6639   66.214   1.6546 -0.000000 0.000000 
1 1 1   17    0   15 o   28.155   0.7994  797.691   44.830  767.611   62.899  828.749   63.912   27.611   1.1435   28.699   1.1173 -0.000000 0.000000 
1 1 1   17    0   16 o   16.898   0.8283  289.897   27.654  282.708   38.032  297.962   40.283   16.677   1.1529   17.119   1.1898 -0.000000 0.000000 
1 1 1   17    0   17 o   32.871   0.8239  1087.23   54.005  1063.35   75.853  1111.78   76.907   32.503   1.1703   33.239   1.1601 -0.000000 0.000000 
1 1 1   17    0   18 o   54.522   1.0356  2992.52  112.734  2935.46  158.917  3050.32  159.949   53.996   1.4741   55.049   1.4551 -0.000000 0.000000 
1 1 1   17    0   19 o   42.289   0.9027  1800.99   76.162  1849.95  107.301  1751.27  108.122   42.875   1.2538   41.703   1.2992 -0.000000 0.000000 
1 1 1   17    0   20 o   10.758   1.0793  123.436   21.779  128.986   30.350  117.543   31.271   11.057   1.4399   10.458   1.6081 -0.000000 0.000000 
1 1 1   17    0   21 o   31.428   0.8134  996.166   50.910  937.602   71.751  1055.54   72.248   30.487   1.1808   32.369   1.1190 -0.000000 0.000000 
1 1 1   17    0   22 f   3.8919   1.5273   20.858   17.630   16.756   24.776   25.066   25.093   3.6383   2.1024   4.1454   2.2160 -0.000000 0.000000 
1 1 1   17    0   23 o   32.937   0.8255  1093.71   54.221  1085.75   76.139  1101.90   77.232   32.816   1.1634   33.058   1.1715 -0.000000 0.000000 
1 1 1   17    0   24 o   9.1982   1.2831   95.005   20.880   98.978   28.707   90.543   30.426   9.5027   1.6628   8.8938   1.9545 -0.000000 0.000000 
1 1 1   17    0   25 o   14.290   0.8794  210.175   24.647  195.608   34.639  225.113   35.078   13.764   1.2840   14.816   1.2019 -0.000000 0.000000 
1 1 1   17    0   26 o   16.962   0.8424  294.501   28.135  269.593   40.152  318.529   39.437   16.226   1.2545   17.697   1.1246 -0.000000 0.000000 
1 1 1   17    0   27 o   10.843   1.0835  126.332   21.731  144.260   30.749  108.441   30.717   11.731   1.3579   9.9549   1.6887 -0.000000 0.000000 
1 1 1   17    0   28 o   3.1044   1.3701   4.0012   17.573  -4.9458   23.679   14.970   26.218   2.6275   1.7362   3.5813   2.1199 -0.000000 0.000000 
1 1 1   17    0   29 o   12.289   0.9789  158.817   22.960  135.874   32.283  182.301   32.661   11.306   1.5017   13.272   1.2563 -0.000000 0.000000 
1 1 1   17    0   30 o   6.7832   1.6295   61.515   20.145   69.247   27.526   52.598   29.560   7.5018   2.1187   6.0646   2.4763 -0.000000 0.000000 
1 1 1   17    0   31 o   11.790   1.4135  146.420   32.061  146.420   32.061   0.0000   0.0000   11.790   1.4135   11.790   1.4135 -0.000000 0.000000 
1 1 1   17    0   32 o   3.6538   2.1267   17.016   25.636   17.016   25.636   0.0000   0.0000   3.6538   2.1267   3.6538   2.1267 -0.000000 0.000000 
1 1 1   17    0   33 o   15.028   1.2509  232.942   36.998  232.942   36.998   0.0000   0.0000   15.028   1.2509   15.028   1.2509 -0.000000 0.000000 
1 1 1   17    0   34 o   15.911   1.2022  260.266   37.754   0.0000   0.0000  260.266   37.754   15.911   1.2022   15.911   1.2022 -0.000000 0.000000 
1 1 1   17    0   35 o   11.659   1.5248  145.251   33.871   0.0000   0.0000  145.251   33.871   11.659   1.5248   11.659   1.5248 -0.000000 0.000000 
1 1 1   17    0   36 f   11.372   1.4609  138.102   31.722   0.0000   0.0000  138.102   31.722   11.372   1.4609   11.372   1.4609 -0.000000 0.000000 
1 1 1   17    0   37 o   5.4876   1.5338   42.082   19.106   67.406   27.521   18.520   26.546   7.2619   2.1752   3.7133   2.1629 -0.000000 0.000000 
1 1 1   17    0   38 o   11.402   1.0961  140.949   23.634  135.738   33.751  145.963   33.104   11.151   1.6111   11.653   1.4865 -0.000000 0.000000 
1 1 1   17    0   39 o   4.0400   1.5797   25.100   18.688   26.659   25.909   23.409   26.981   4.1284   2.2373   3.9516   2.2307 -0.000000 0.000000 
1 1 1   17    0   40 o   20.685   0.8016  441.073   32.927  451.469   47.177  431.197   45.978   20.923   1.1350   20.446   1.1323 -0.000000 0.000000 
1 1 1   17    0   41 o   5.8355   1.3166   47.296   18.483   8.6429   26.567   83.555   25.731   3.1883   2.0010   8.4827   1.7118 -0.000000 0.000000 
1 1 1   17    0   42 o   5.7559   1.6656   50.893   19.242   59.847   27.745   42.595   26.709   6.4129   2.3454   5.0989   2.3657 -0.000000 0.000000 
1 1 1   17    0   43 o   3.3200   1.3966   10.883   16.896   28.672   25.933  -2.2383   22.272   4.1105   2.2350   2.5294   1.6755 -0.000000 0.000000 
1 1 1   17    0   44 o   3.1169   1.3206   3.3894   16.322   30.400   24.899 -16.9628   21.613   4.1700   2.2142   2.0638   1.4398 -0.000000 0.000000 
1 1 1   17    0   45 o   5.9167   1.4245   46.076   19.613   12.375   25.337   96.457   30.979   3.1606   1.9706   8.6728   2.0574 -0.000000 0.000000 
1 1 1   17    1    0 o   61.094   1.0932  3745.67  133.548  3832.22  188.748  3658.90  188.985   61.804   1.5270   60.385   1.5648 1.418755 2.186423 
1 1 1   17    1    1 o   54.354   1.0136  2963.93  110.148  3044.66  155.426  2882.47  156.121   55.100   1.4104   53.608   1.4561 1.492634 2.027203 
1 1 1   17    1    2 o   62.107   1.1150  3874.02  138.344  4090.60  195.755  3657.91  195.543   63.848   1.5330   60.365   1.6197 3.483173 2.230098 
1 1 1   17    1    3 o   95.424   1.5697  9174.60  299.566  9251.48  423.395  9097.53  423.907   95.827   2.2092   95.020   2.2306 0.8075485 3.139433 
1 1 1   17    1    4 o   29.063   0.7656  846.294   44.490  825.835   62.833  866.864   63.004   28.710   1.0943   29.416   1.0709 -0.7057209 1.531113 
1 1 1   17    1    5 o   50.424   0.9765  2551.86   98.413  2658.03  139.107  2445.47  139.248   51.478   1.3511   49.370   1.4103 2.107910 1.953049 
1 1 1   17    1    6 f   24.285   0.7447  590.880   36.169  591.273   51.182  590.488   51.119   24.293   1.0535   24.277   1.0528 0.1610184E-01 1.489373 
1 1 1   17    1    7 o   44.722   0.9207  2006.39   82.320  1940.16  116.304  2072.89  116.534   43.980   1.3222   45.464   1.2816 -1.483631 1.841426 
1 1 1   17    1    8 o   49.116   0.9691  2420.53   95.184  2472.97  134.580  2368.03  134.641   49.651   1.3553   48.582   1.3857 1.068363 1.938285 
1 1 1   17    1    9 o   52.788   0.7084  2792.06   74.760  2688.54  105.521  2896.39  105.933   51.804   1.0185   53.772   0.9850 -1.968311 1.416877 
1 1 1   17    1   10 o   45.122   0.6495  2040.28   58.575  1957.30   82.855  2123.19   82.820   44.203   0.9372   46.041   0.8994 -1.838326 1.298960 
1 1 1   17    1   11 o   29.607   0.5563  877.803   32.933  897.308   46.593  858.329   46.556   29.936   0.7782   29.277   0.7951 0.6582623 1.112558 
1 1 1   17    1   12 o   42.534   0.6348  1812.46   53.999  1791.36   76.359  1833.57   76.374   42.286   0.9029   42.783   0.8926 -0.4960938 1.269608 
1 1 1   17    1   13 o   56.254   0.7426  3172.97   83.544  3199.06  118.202  3146.94  118.095   56.486   1.0463   56.023   1.0540 0.4631386 1.485140 
1 1 1   17    1   14 o   27.553   0.5572  760.411   30.706  758.188   43.537  762.612   43.312   27.513   0.7912   27.594   0.7848 -0.8051682E-01 1.114430 
1 1 1   17    1   15 o   22.814   0.5596  521.584   25.525  507.059   36.246  535.873   35.951   22.498   0.8055   23.130   0.7771 -0.6318188 1.119287 
1 1 1   17    1   16 o   57.032   0.7500  3265.05   85.553  3266.14  120.889  3263.95  121.091   57.041   1.0597   57.022   1.0618 0.1961136E-01 1.500095 
1 1 1   17    1   17 o   5.6383   1.0259   31.516   13.311   6.6513   18.759   56.729   18.890   3.8800   1.5661   7.3965   1.3257 -3.516558 2.051859 
1 1 1   17    1   18 o   12.264   0.6770  152.272   16.376  181.692   23.207  123.094   23.112   13.458   0.8622   11.069   1.0440 2.388890 1.353988 
1 1 1   17    1   19 o   30.480   0.5671  932.331   34.559  958.306   48.714  906.012   49.036   30.910   0.7880   30.051   0.8159 0.8584595 1.134279 
1 1 1   17    1   20 o   7.6375   0.9310   59.997   13.870   55.932   19.889   63.846   19.354   7.3178   1.4101   7.9573   1.2161 -0.6395216 1.862048 
1 1 1   17    1   21 o   16.453   0.5808  271.846   19.110  274.458   26.985  269.218   27.068   16.533   0.8161   16.373   0.8266 0.1594639 1.161595 
1 1 1   17    1   22 o   9.8314   0.7487   97.355   14.718   95.664   20.585   99.123   21.052   9.7443   1.0563   9.9185   1.0613 -0.1742210 1.497321 
1 1 1   17    1   23 o   9.6659   0.7506   94.459   14.427   82.610   20.366  106.394   20.439   9.0509   1.1251   10.281   0.9940 -1.230047 1.501291 
1 1 1   17    1   24 o   19.946   0.6863  394.643   25.714  383.436   31.180  418.472   45.464   19.533   0.7981   20.358   1.1166 -0.8249454 1.372527 
1 1 1   17    1   25 o   12.482   0.7818  152.418   18.707  141.063   22.990  174.663   32.179   11.831   0.9716   13.134   1.2250 -1.303580 1.563583 
1 1 1   17    1   26 o   10.952   0.6911  120.857   15.137  121.180   21.398  120.534   21.415   10.966   0.9756   10.937   0.9790 0.2959824E-01 1.382153 
1 1 1   17    1   27 o   13.258   0.6377  177.290   16.840  157.021   23.526  198.589   24.117   12.475   0.9429   14.040   0.8588 -1.565031 1.275432 
1 1 1   17    1   28 o   20.604   0.5616  427.201   23.139  435.680   33.089  419.086   32.370   20.804   0.7953   20.404   0.7932 0.3997078 1.123225 
1 1 1   17    1   29 o   6.1596   1.0204   39.828   13.063   56.436   18.493   23.288   18.455   7.4495   1.2413   4.8697   1.6200 2.579787 2.040891 
1 1 1   17    1   30 o   12.332   0.8414  157.088   19.085  161.369   23.061  147.783   34.001   12.643   0.9120   12.020   1.4143 0.6230164 1.682836 
1 1 1   17    1   31 o   10.946   1.0069  123.081   21.878  141.344   31.167  105.339   30.720   11.766   1.3244   10.125   1.5170 1.640985 2.013821 
1 1 1   17    1   32 o   5.3725   1.3769   25.313   19.156   32.618   28.071   18.947   26.206   5.7793   1.9971   4.9657   1.8960 0.8136249 2.753750 
1 1 1   17    1   33 o   5.8061   1.3362   32.957   18.747   49.635   26.537   16.341   26.488   6.7698   1.8885   4.8424   1.8908 1.927396 2.672387 
1 1 1   17    1   34 o   4.8314   1.2219   5.1846   18.558 -30.3801   25.348   46.275   27.246   3.1188   1.4839   6.5441   1.9417 -3.425370 2.443807 
1 1 1   17    1   35 o   3.1763   1.0570 -25.1479   17.216 -18.3503   25.379 -30.9417   23.430   3.4223   1.5811   2.9303   1.4031 0.4919198 2.113937 
1 1 1   17    1   36 o   12.159   0.9818  154.906   23.636  134.667   34.124  173.572   32.770   11.350   1.5032   12.969   1.2634 -1.618480 1.963665 
1 1 1   17    1   37 o   6.9998   1.0025   55.045   14.059   23.976   20.014   85.312   19.754   4.8911   1.6865   9.1085   1.0844 -4.217367 2.005033 
1 1 1   17    1   38 o   11.478   0.7069  135.365   16.206  126.959   22.835  143.897   23.005   11.110   1.0276   11.846   0.9710 -0.7355309 1.413834 
1 1 1   17    1   39 o   8.3584   0.8684   73.208   14.515   74.010   20.477   72.399   20.578   8.4075   1.2178   8.3092   1.2383 0.9833717E-01 1.736755 
1 1 1   17    1   40 o   4.1922   1.1199   14.764   13.016   9.0727   18.090   20.873   18.742   3.8153   1.5387   4.5691   1.6276 -0.7538290 2.239767 
1 1 1   17    1   41 o   4.8887   1.1223   26.223   12.549   27.864   18.226   24.744   17.304   5.0107   1.6062   4.7667   1.5679 0.2440114 2.244580 
1 1 1   17    1   42 o   4.2582   1.1028   18.344   12.274   18.277   17.375   18.411   17.341   4.2543   1.5601   4.2621   1.5592 -0.7793903E-02 2.205669 
1 1 1   17    1   43 o   8.6762   0.7995   80.623   13.771   68.390   18.894   94.488   20.114   7.9445   1.1891   9.4080   1.0690 -1.463501 1.598964 
1 1 1   17    1   44 o   5.6190   1.0206   37.187   12.666   16.932   17.691   58.490   18.142   4.0911   1.5588   7.1469   1.3178 -3.055772 2.041226 
1 1 1   17    1   45 o   5.6800   1.1192   40.098   13.395   48.911   19.238   31.806   18.661   6.3094   1.5384   5.0506   1.6260 1.258794 2.238404 
1 1 1   17    2    0 o   29.406   1.0718  866.110   63.034  866.110   63.034   0.0000   0.0000   29.406   1.0718  ?   ?       ?      ? 
1 1 1   17    2    1 o   67.739   1.1822  4607.03  160.160  4582.31  225.895  4632.02  227.111   67.557   1.6719   67.922   1.6719 -0.3654327 2.364388 
1 1 1   17    2    2 o   74.202   1.2714  5532.71  188.679  5560.43  266.398  5504.81  267.269   74.390   1.7905   74.014   1.8055 0.3759384 2.542834 
1 1 1   17    2    3 o   34.732   0.8067  1208.93   56.030  1224.03   78.912  1193.58   79.569   34.951   1.1289   34.512   1.1528 0.4390030 1.613447 
1 1 1   17    2    4 o   20.601   0.7249  425.210   29.858  429.054   41.842  421.222   42.622   20.696   1.0108   20.506   1.0393 0.1907482 1.449786 
1 1 1   17    2    5 o   41.919   0.8818  1762.09   73.902  1704.66  104.352  1819.89  104.675   41.232   1.2654   42.606   1.2284 -1.374104 1.763609 
1 1 1   17    2    6 o   58.787   1.0777  3470.48  126.676  3369.50  179.019  3571.76  179.277   57.927   1.5452   59.647   1.5028 -1.719955 2.155486 
1 1 1   17    2    7 o   85.533   1.4356  7368.90  245.579  7434.23  347.180  7303.47  347.422   85.916   2.0205   85.151   2.0400 0.7648087 2.871243 
1 1 1   17    2    8 o   56.823   1.0588  3241.68  120.301  3162.87  169.995  3320.75  170.268   56.129   1.5143   57.518   1.4801 -1.388866 2.117548 
1 1 1   17    2    9 o   62.999   0.7966  3977.98  100.373  3943.67  141.872  4012.38  142.026   62.727   1.1309   63.272   1.1223 -0.5451431 1.593278 
1 1 1   17    2   10 o   50.821   0.6930  2587.83   70.443  2576.48   99.650  2599.17   99.592   50.710   0.9826   50.933   0.9777 -0.2233162 1.386098 
1 1 1   17    2   11 o   28.447   0.5537  810.510   31.495  828.333   44.407  792.470   44.676   28.762   0.7720   28.132   0.7940 0.6305733 1.107455 
1 1 1   17    2   12 o   17.372   0.5634  302.766   19.523  293.255   28.388  311.300   26.891   17.112   0.8295   17.632   0.7625 -0.5207214 1.126744 
1 1 1   17    2   13 o   22.713   0.5581  517.038   25.332  534.718   35.618  498.941   36.036   23.107   0.7707   22.319   0.8073 0.7879791 1.116106 
1 1 1   17    2   14 o   31.145   0.5712  971.615   35.581  972.571   50.263  970.654   50.376   31.160   0.8065   31.129   0.8091 0.3089714E-01 1.142462 
1 1 1   17    2   15 o   24.822   0.5560  617.297   27.599  629.461   38.972  605.059   39.090   25.068   0.7773   24.577   0.7953 0.4916706 1.112066 
1 1 1   17    2   16 o   9.2495   0.8743   89.933   15.036   61.015   21.444  117.901   21.089   7.6586   1.4532   10.840   0.9727 -3.181615 1.748689 
1 1 1   17    2   17 o   35.849   0.5954  1288.92   42.683  1314.17   60.338  1263.62   60.386   36.202   0.8334   35.497   0.8506 0.7051125 1.190793 
1 1 1   17    2   18 f   26.142   0.5587  685.368   29.206  673.177   41.398  697.449   41.210   25.910   0.7989   26.374   0.7813 -0.4645634 1.117391 
1 1 1   17    2   19 o   13.816   0.6309  192.048   17.390  204.676   24.393  178.997   24.798   14.281   0.8541   13.350   0.9287 0.9302511 1.261742 
1 1 1   17    2   20 o   16.175   0.5862  262.654   18.963  263.203   26.823  262.106   26.811   16.192   0.8283   16.158   0.8297 0.3387070E-01 1.172350 
1 1 1   17    2   21 o   20.992   0.5535  442.379   23.240  443.981   32.866  440.776   32.867   21.031   0.7814   20.954   0.7843 0.7634163E-01 1.107083 
1 1 1   17    2   22 o   7.5607   0.9216   59.039   13.514   50.048   19.052   68.144   19.172   6.9039   1.4270   8.2174   1.1666 -1.313479 1.843108 
1 1 1   17    2   23 o   24.214   0.5506  588.918   26.652  608.941   37.670  568.849   37.713   24.628   0.7648   23.800   0.7923 0.8279629 1.101167 
1 1 1   17    2   24 o   11.317   0.6846  129.833   15.360  148.675   21.652  110.741   21.795   12.155   0.8906   10.479   1.0399 1.676513 1.369212 
1 1 1   17    2   25 o   11.308   0.6803  129.298   15.307  144.217   21.636  114.345   21.660   11.969   0.9038   10.648   1.0171 1.320892 1.360684 
1 1 1   17    2   26 o   5.2714   1.1044   28.771   12.491   30.621   17.577   26.885   17.753   5.4137   1.5464   5.1290   1.5773 0.2847338 2.208889 
1 1 1   17    2   27 o   12.300   0.6589  153.162   16.148  165.339   22.571  140.394   23.112   12.808   0.8811   11.792   0.9800 1.016542 1.317838 
1 1 1   17    2   28 o   12.673   0.6650  163.279   16.635  132.638   23.425  194.449   23.626   11.454   1.0226   13.892   0.8504 -2.437760 1.329977 
1 1 1   17    2   29 o   15.456   0.5955  240.852   18.395  251.205   26.026  230.517   26.004   15.790   0.8241   15.121   0.8598 0.6691418 1.190999 
1 1 1   17    2   30 o   33.811   0.7188  1155.59   45.793  1153.47   56.053  1159.85   79.406   33.830   0.8284   33.791   1.1750 0.3948212E-01 1.437658 
1 1 1   17    2   31 o   11.402   1.0094  132.911   22.932  117.679   31.686  149.663   33.230   10.708   1.4796   12.097   1.3735 -1.389250 2.018836 
1 1 1   17    2   32 o   4.4878   1.2833   7.2893   18.420  -5.3655   25.380   21.372   26.774   3.8566   1.6973   5.1189   1.9253 -1.262323 2.566683 
1 1 1   17    2   33 o   19.328   1.1466  380.675   44.323   0.0000   0.0000  380.675   44.323  ?   ?    19.328   1.1466      ?      ? 
1 1 1   17    2   34 o   24.149   0.8064  595.820   38.873  638.266   55.024  553.527   54.924   25.026   1.0994   23.272   1.1801 1.753618 1.612795 
1 1 1   17    2   35 o   20.353   0.8184  424.314   33.267  450.085   47.104  398.668   46.990   20.984   1.1224   19.722   1.1913 1.261972 1.636757 
1 1 1   17    2   36 o   5.4265   1.2823   26.565   15.501   19.167   18.616   43.294   27.995   4.5376   1.6215   6.3154   1.9870 -1.777754 2.564667 
1 1 1   17    2   37 o   16.025   0.6106  261.403   19.550  276.757   27.869  246.529   27.430   16.494   0.8448   15.555   0.8817 0.9385967 1.221119 
1 1 1   17    2   38 o   11.463   0.7082  134.745   16.219  143.407   23.464  126.819   22.445   11.817   0.9928   11.108   1.0103 0.7096643 1.416453 
1 1 1   17    2   39 o   6.7346   1.0731   50.249   14.108   46.786   19.586   53.985   20.340   6.4832   1.5344   6.9861   1.5005 -0.5029392 2.146111 
1 1 1   17    2   40 o   13.158   0.6497  179.009   16.979  203.336   24.074  154.934   23.949   14.077   0.8551   12.240   0.9783 1.837179 1.299353 
1 1 1   17    2   41 o   11.996   0.6635  149.226   15.915  147.524   22.692  150.872   22.326   11.923   0.9516   12.069   0.9249 -0.1466999 1.327042 
1 1 1   17    2   42 o   4.1379   1.0793   15.896   12.263   24.682   17.267   6.9537   17.421   4.6960   1.5672   3.5798   1.4843 1.116180 2.158521 
1 1 1   17    2   43 o   4.4986   1.0969   22.210   12.176   27.910   17.151   16.420   17.288   4.9023   1.5568   4.0949   1.5456 0.8073678 2.193726 
1 1 1   17    2   44 o   4.5145   1.0531   22.158   12.348   36.877   17.014   5.7747   17.949   5.5429   1.4988   3.4862   1.4798 2.056751 2.106188 
1 1 1   17    2   45 o   7.4134   0.9959   66.450   14.204   92.390   20.127   40.714   20.047   9.1704   1.0974   5.6564   1.6622 3.514032 1.991725 
1 1 1   17    3    0 o   15.625   0.7435  244.352   23.237  244.352   23.237   0.0000   0.0000   15.625   0.7435  ?   ?       ?      ? 
1 1 1   17    3    1 o   60.556   1.0893  3680.22  131.916  3699.71  185.983  3660.49  187.138   60.719   1.5315   60.394   1.5493 0.3251381 2.178505 
1 1 1   17    3    2 o   73.941   1.2706  5496.58  187.828  5656.06  264.934  5335.41  266.330   75.026   1.7656   72.856   1.8278 2.170174 2.541289 
1 1 1   17    3    3 o   87.143   1.4520  7645.21  253.070  7610.17  357.276  7680.50  358.517   86.942   2.0547   87.344   2.0523 -0.4014359 2.904091 
1 1 1   17    3    4 o   31.411   0.7832  988.689   49.184  955.332   69.285  1022.58   69.833   30.876   1.1220   31.946   1.0930 -1.069870 1.566351 
1 1 1   17    3    5 o   34.803   0.8130  1214.78   56.478  1119.09   79.416  1312.71   80.337   33.412   1.1884   36.193   1.1098 -2.780670 1.626066 
1 1 1   17    3    6 o   19.617   0.7392  386.048   28.920  351.077   40.710  421.674   41.090   18.718   1.0875   20.517   1.0014 -1.799036 1.478301 
1 1 1   17    3    7 f   17.547   0.8055  308.595   28.260  299.030   39.839  318.285   40.095   17.273   1.1532   17.821   1.1249 -0.5484257 1.611042 
1 1 1   17    3    8 o  108.211   1.7598 11835.20  380.844 11724.89  538.346 11945.71  538.845  107.701   2.4993  108.720   2.4781 -1.019257 3.519581 
1 1 1   17    3    9 o   48.432   0.6741  2349.60   65.294  2338.99   92.280  2360.24   92.400   48.322   0.9548   48.541   0.9518 -0.2192192 1.348177 
1 1 1   17    3   10 o   17.762   0.5550  315.754   19.711  310.280   27.484  321.551   28.285   17.604   0.7806   17.920   0.7892 -0.3166389 1.110032 
1 1 1   17    3   11 o   26.494   0.5433  702.944   28.774  731.961   40.811  674.260   40.576   27.038   0.7547   25.949   0.7818 1.088755 1.086663 
1 1 1   17    3   12 o   29.598   0.5604  877.170   33.159  910.989   47.213  844.250   46.582   30.162   0.7827   29.035   0.8022 1.126837 1.120738 
1 1 1   17    3   13 o   36.524   0.5972  1336.60   43.612  1366.75   61.611  1306.33   61.743   36.938   0.8340   36.110   0.8549 0.8273087 1.194329 
1 1 1   17    3   14 o   49.670   0.6891  2473.48   68.434  2406.35   96.673  2540.90   96.887   48.993   0.9866   50.347   0.9622 -1.354122 1.378106 
1 1 1   17    3   15 o   34.905   0.5878  1220.79   41.031  1220.21   57.799  1221.37   58.257   34.897   0.8281   34.913   0.8343 -0.1611710E-01 1.175534 
1 1 1   17    3   16 o   3.8774   1.0892   7.8293   12.648   5.6882   17.836   9.9951   17.939   3.7500   1.5224   4.0047   1.5582 -0.2547731 2.178455 
1 1 1   17    3   17 o   37.988   0.6072  1447.33   46.127  1425.07   65.143  1469.71   65.325   37.694   0.8641   38.281   0.8532 -0.5872574 1.214367 
1 1 1   17    3   18 o   32.614   0.5799  1067.26   37.786  1006.02   53.249  1129.37   53.629   31.668   0.8407   33.559   0.7990 -1.890371 1.159863 
1 1 1   17    3   19 o   38.552   0.6105  1492.07   47.071  1516.37   66.541  1467.73   66.595   38.868   0.8560   38.237   0.8708 0.6309471 1.221091 
1 1 1   17    3   20 o   19.889   0.5619  396.953   22.347  407.215   31.837  386.988   31.376   20.143   0.7903   19.636   0.7989 0.5074215 1.123758 
1 1 1   17    3   21 o   5.6446   1.0782   33.249   12.870   44.518   18.126   21.792   18.276   6.5055   1.4319   4.7837   1.6123 1.721854 2.156348 
1 1 1   17    3   22 o   28.547   0.5619  818.420   32.081  809.067   45.430  827.724   45.309   28.383   0.8003   28.710   0.7891 -0.3270893 1.123873 
1 1 1   17    3   23 o   29.909   0.5662  898.954   33.848  862.133   47.944  935.542   47.792   29.295   0.8183   30.523   0.7829 -1.227623 1.132480 
1 1 1   17    3   24 o   25.855   0.5527  671.770   28.579  675.159   40.358  668.360   40.477   25.920   0.7785   25.789   0.7848 0.1318569 1.105403 
1 1 1   17    3   25 o   4.6367   1.0532   18.947   12.258   34.306   17.291   3.4278   17.381   5.7027   1.4970   3.5708   1.4817 2.131864 2.106322 
1 1 1   17    3   26 o   14.417   0.6058  209.247   17.448  196.691   24.593  221.969   24.757   13.979   0.8797   14.855   0.8333 -0.8760967 1.211698 
1 1 1   17    3   27 o   5.1169   1.1219   26.595   12.748   22.210   17.730   31.287   18.342   4.7689   1.5880   5.4649   1.5853 -0.6960268 2.243847 
1 1 1   17    3   28 o   7.5305   0.9190   58.929   13.444   66.338   18.936   51.399   19.089   8.0860   1.1709   6.9751   1.4167 1.110857 1.837987 
1 1 1   17    3   29 o   28.935   0.7032  856.142   38.175  875.649   46.839  817.547   65.884   29.489   0.7942   28.382   1.1607 1.106548 1.406370 
1 1 1   17    3   30 o   20.609   0.6924  433.151   26.813  440.715   32.897  418.183   46.278   20.919   0.7863   20.299   1.1399 0.6205120 1.384810 
1 1 1   17    3   31 o   16.617   0.8555  283.442   28.162  245.026   40.485  319.459   39.200   15.493   1.3066   17.742   1.1047 -2.248993 1.710997 
1 1 1   17    3   32 o   16.379   0.8471  274.292   27.570  310.990   39.129  238.111   38.852   17.490   1.1186   15.268   1.2724 2.222584 1.694165 
1 1 1   17    3   33 o   3.9419   1.5568   9.5670   18.136   0.0000   0.0000   9.5670   18.136  ?   ?    3.9419   1.5568      ?      ? 
1 1 1   17    3   34 o   15.975   1.1945  261.018   38.164   0.0000   0.0000  261.018   38.164  ?   ?    15.975   1.1945      ?      ? 
1 1 1   17    3   35 o   8.4184   1.2857   77.495   21.692   50.033   30.506  105.581   30.852   6.7698   2.0651   10.067   1.5323 -3.297192 2.571470 
1 1 1   17    3   36 o   17.819   0.7197  319.592   24.213  310.151   29.518  339.009   42.331   17.481   0.8443   18.156   1.1657 -0.6747913 1.439356 
1 1 1   17    3   37 o   8.4646   0.8584   74.159   14.511   79.683   20.858   68.977   20.202   8.7759   1.1884   8.1533   1.2389 0.6226101 1.716717 
1 1 1   17    3   38 o   7.2365   1.0328   57.298   14.416   60.186   19.975   54.159   20.825   7.4571   1.3905   7.0159   1.5274 0.4411507 2.065560 
1 1 1   17    3   39 o   9.5217   0.7955   94.279   15.143   92.260   21.046   96.447   21.805   9.4186   1.1173   9.6248   1.1328 -0.2062159 1.591054 
1 1 1   17    3   40 o   6.2086   1.0288   42.971   13.368   24.493   19.041   60.931   18.773   4.8182   1.6456   7.5990   1.2352 -2.780721 2.057589 
1 1 1   17    3   41 o   11.415   0.6761  135.772   15.355  150.717   21.676  120.719   21.754   12.072   0.8977   10.757   1.0112 1.315583 1.352181 
1 1 1   17    3   42 o   7.1999   0.9744   58.087   13.722   63.958   19.366   52.168   19.445   7.6728   1.2620   6.7271   1.4850 0.9457402 1.948816 
1 1 1   17    3   43 o   5.4540   1.0818   35.053   12.512   27.078   17.693   43.032   17.697   4.8378   1.5851   6.0702   1.4727 -1.232410 2.163695 
1 1 1   17    3   44 o   5.5221   1.1014   36.855   12.753   31.483   17.537   42.884   18.580   5.0989   1.5676   5.9453   1.5475 -0.8463907 2.202745 
1 1 1   17    3   45 o   2.8689   0.9294  -7.5210   12.209  -0.2795   17.296 -14.7119   17.236   3.1241   1.3867   2.6138   1.2378 0.5103011 1.858815 
1 1 1   17    4    0 o   16.388   0.7269  268.787   23.824  268.787   23.824   0.0000   0.0000   16.388   0.7269  ?   ?       ?      ? 
1 1 1   17    4    1 o   19.507   1.0404  381.160   40.590  381.160   40.590   0.0000   0.0000   19.507   1.0404  ?   ?       ?      ? 
1 1 1   17    4    2 o   26.741   0.7515  716.596   40.167  746.698   56.892  686.676   56.719   27.302   1.0419   26.180   1.0833 1.122133 1.502998 
1 1 1   17    4    3 o   36.995   0.8326  1372.16   61.580  1414.91   87.030  1329.29   87.145   37.573   1.1581   36.416   1.1965 1.157288 1.665214 
1 1 1   17    4    4 o   3.3200   0.9862  -3.5296   11.973 -17.5425   16.954   10.414   16.912   2.6807   1.2564   3.9592   1.5204 -1.278499 1.972357 
1 1 1   17    4    5 o   18.018   0.7391  325.577   26.576  298.701   37.406  352.970   37.764   17.265   1.0833   18.771   1.0059 -1.505638 1.478284 
1 1 1   17    4    6 o   61.677   1.1171  3822.57  137.682  3999.03  194.740  3646.20  194.684   63.107   1.5429   60.246   1.6157 2.860294 2.234118 
1 1 1   17    4    7 o   38.116   0.8579  1457.20   65.355  1512.73   92.264  1401.28   92.589   38.847   1.1875   37.384   1.2383 1.462303 1.715727 
1 1 1   17    4    8 o   50.287   0.9843  2539.26   98.909  2656.95  139.635  2420.74  140.124   51.462   1.3567   49.112   1.4266 2.349216 1.968672 
1 1 1   17    4    9 f   71.498   0.8743  5127.73  125.000  5040.26  176.827  5215.09  176.726   70.886   1.2473   72.109   1.2254 -1.222755 1.748502 
1 1 1   17    4   10 f   61.448   0.7839  3785.80   96.333  3783.43  136.189  3788.19  136.282   61.429   1.1085   61.467   1.1086 -0.3863907E-01 1.567714 
1 1 1   17    4   11 o   14.411   0.5859  207.945   16.867  195.056   23.635  221.321   24.079   13.955   0.8468   14.866   0.8099 -0.9109087 1.171750 
1 1 1   17    4   12 o   27.806   0.5538  774.104   30.772  816.086   43.899  733.548   43.147   28.547   0.7689   27.064   0.7971 1.483517 1.107513 
1 1 1   17    4   13 o   22.467   0.5608  505.578   25.194  490.684   35.516  520.665   35.745   22.133   0.8023   22.800   0.7839 -0.6670074 1.121686 
1 1 1   17    4   14 o   55.804   0.7390  3123.08   82.473  3071.62  116.567  3174.66  116.702   55.342   1.0532   56.265   1.0371 -0.9231300 1.478058 
1 1 1   17    4   15 o   45.786   0.6596  2102.05   60.400  2100.97   85.277  2103.12   85.560   45.774   0.9315   45.798   0.9341 -0.2308655E-01 1.319179 
1 1 1   17    4   16 o   25.766   0.5574  665.489   28.724  664.306   40.681  666.664   40.563   25.743   0.7901   25.789   0.7864 -0.4594994E-01 1.114798 
1 1 1   17    4   17 o   34.299   0.5870  1179.71   40.268  1181.21   56.962  1178.21   56.933   34.320   0.8299   34.277   0.8305 0.4370117E-01 1.174037 
1 1 1   17    4   18 o   19.852   0.5646  395.243   22.393  372.204   31.430  418.993   31.912   19.263   0.8158   20.441   0.7806 -1.177563 1.129105 
1 1 1   17    4   19 o   29.539   0.5638  875.590   33.300  856.224   47.055  895.018   47.132   29.211   0.8054   29.867   0.7890 -0.6564903 1.127502 
1 1 1   17    4   20 o   26.098   0.5536  683.568   28.897  676.767   40.847  690.382   40.885   25.967   0.7865   26.228   0.7794 -0.2607574 1.107290 
1 1 1   17    4   21 o   33.287   0.5802  1112.96   38.626  1102.43   54.583  1123.53   54.669   33.129   0.8238   33.446   0.8173 -0.3165855 1.160428 
1 1 1   17    4   22 o   8.4241   0.8214   71.730   13.802   77.717   19.502   65.723   19.535   8.7801   1.1106   8.0681   1.2106 0.7119837 1.642877 
1 1 1   17    4   23 o   6.7700   0.9918   47.821   13.252   63.306   18.976   33.080   18.515   7.9162   1.1986   5.6238   1.5805 2.292469 1.983575 
1 1 1   17    4   24 o   4.8560   1.0679   22.370   12.334   8.9566   17.382   35.975   17.505   3.8779   1.5265   5.8341   1.4938 -1.956223 2.135765 
1 1 1   17    4   25 o   11.754   0.6634  139.212   15.578  145.896   21.972  132.455   22.090   12.040   0.9125   11.467   0.9632 0.5722084 1.326762 
1 1 1   17    4   26 o   5.2574   1.0954   28.455   12.501   21.510   17.589   35.544   17.771   4.7184   1.5818   5.7964   1.5157 -1.077946 2.190758 
1 1 1   17    4   27 o   16.778   0.5833  283.485   19.566  273.967   27.598  293.104   27.743   16.493   0.8366   17.063   0.8129 -0.5697098 1.166552 
1 1 1   17    4   28 o   11.350   0.6871  130.066   15.590  136.025   22.318  124.386   21.786   11.605   0.9615   11.095   0.9818 0.5099287 1.374182 
1 1 1   17    4   29 o   14.408   0.6208  209.220   17.880  214.437   25.762  204.371   24.837   14.581   0.8834   14.236   0.8723 0.3448076 1.241545 
1 1 1   17    4   30 o   6.4921   1.2268   44.668   15.721   44.046   19.469   45.832   26.652   6.4251   1.5359   6.5592   1.9134 -0.1341090 2.453566 
1 1 1   17    4   31 o   4.3623   1.2196   4.5182   17.439 -17.7931   24.701   26.690   24.624   3.4021   1.5676   5.3225   1.8686 -1.920418 2.439101 
1 1 1   17    4   32 o   17.419   0.8354  310.078   28.892  355.073   41.099  266.115   40.625   18.694   1.0993   16.144   1.2582 2.549812 1.670771 
1 1 1   17    4   33 o   16.800   0.8339  285.196   28.020   0.0000   0.0000  285.196   28.020  ?   ?    16.800   0.8339      ?      ? 
1 1 1   17    4   34 o   18.006   0.8395  327.918   30.231   0.0000   0.0000  327.918   30.231  ?   ?    18.006   0.8395      ?      ? 
1 1 1   17    4   35 o   16.569   0.8628  282.611   28.500  305.205   40.078  259.495   40.537   17.261   1.1609   15.877   1.2766 1.384473 1.725557 
1 1 1   17    4   36 o   8.9435   1.0814   89.409   17.370   97.774   21.439   73.426   29.635   9.7616   1.0981   8.1253   1.8634 1.636392 2.162868 
1 1 1   17    4   37 o   5.5970   1.2946   31.047   15.797   25.894   19.074   42.300   28.189   4.9881   1.6464   6.2060   1.9984 -1.217894 2.589268 
1 1 1   17    4   38 o   14.922   0.6186  227.728   18.440  222.188   26.503  232.926   25.674   14.737   0.8992   15.107   0.8498 -0.3701410 1.237202 
1 1 1   17    4   39 o   6.3909   1.0906   45.654   13.785   47.834   19.112   43.289   19.903   6.5684   1.4892   6.2135   1.5938 0.3548675 2.181287 
1 1 1   17    4   40 f   5.5328   1.0617   33.123   13.475   11.779   18.974   54.843   19.140   4.0163   1.5905   7.0494   1.4069 -3.033045 2.123401 
1 1 1   17    4   41 o   6.4043   0.9907   45.795   12.741   31.066   17.908   60.892   18.130   5.2368   1.5788   7.5717   1.1972 -2.334943 1.981407 
1 1 1   17    4   42 o   4.9505   1.1124   28.257   12.378   27.670   18.037   28.779   17.016   4.9096   1.6001   4.9914   1.5457 -0.8185196E-01 2.224726 
1 1 1   17    4   43 o   5.2912   1.0905   32.963   12.495   25.186   17.645   40.786   17.697   4.6942   1.5842   5.8882   1.4989 -1.193992 2.180930 
1 1 1   17    4   44 o   4.5404   1.0959   23.735   11.911   20.338   15.956   28.011   17.902   4.2536   1.5032   4.8272   1.5951 -0.5735564 2.191773 
1 1 1   17    4   45 o   5.8601   1.0585   41.411   12.731   29.141   17.067   56.804   19.115   4.8504   1.5543   6.8698   1.4374 -2.019341 2.117045 
1 1 1   17    5    0 o   47.703   0.9226  2278.70   88.022  2278.70   88.022   0.0000   0.0000   47.703   0.9226  ?   ?       ?      ? 
1 1 1   17    5    1 o   64.744   1.6103  4209.65  208.513  4209.65  208.513   0.0000   0.0000   64.744   1.6103  ?   ?       ?      ? 
1 1 1   17    5    2 o   85.108   1.4239  7294.30  242.317  7430.66  341.564  7156.13  343.824   85.917   1.9878   84.300   2.0393 1.616623 2.847792 
1 1 1   17    5    3 f   35.328   0.8226  1253.08   57.991  1343.06   81.779  1162.08   82.245   36.609   1.1169   34.047   1.2078 2.561852 1.645116 
1 1 1   17    5    4 o   55.612   1.0350  3104.01  115.103  3053.37  162.082  3155.52  163.487   55.153   1.4694   56.070   1.4579 -0.9166451 2.069899 
1 1 1   17    5    5 o   58.639   1.0744  3452.62  125.977  3365.92  177.758  3540.11  178.561   57.897   1.5351   59.381   1.5035 -1.484180 2.148743 
1 1 1   17    5    6 o   42.451   0.8943  1807.98   75.843  1909.75  107.509  1707.16  107.010   43.644   1.2317   41.258   1.2968 2.385654 1.788517 
1 1 1   17    5    7 o   10.212   1.0303  105.164   20.873   89.544   29.435  120.965   29.604   9.4427   1.5586   10.981   1.3480 -1.538256 2.060651 
1 1 1   17    5    8 o   22.685   0.7812  515.747   35.442  512.984   49.785  518.585   50.466   22.623   1.1003   22.746   1.1093 -0.1227436 1.562463 
1 1 1   17    5    9 o   50.735   0.6916  2579.31   70.168  2536.73   99.226  2621.91   99.238   50.315   0.9861   51.154   0.9700 -0.8394470 1.383178 
1 1 1   17    5   10 o   12.372   0.6369  152.536   15.717  142.369   21.293  164.705   23.295   11.922   0.8930   12.822   0.9084 -0.9007244 1.273858 
1 1 1   17    5   11 o   10.553   0.6878  111.134   14.445   96.439   19.790  127.890   21.132   9.8091   1.0088   11.298   0.9352 -1.488628 1.375591 
1 1 1   17    5   12 o   62.336   0.7937  3898.91   98.904  4047.22  140.017  3751.22  139.727   63.523   1.1021   61.149   1.1425 2.373844 1.587438 
1 1 1   17    5   13 o   20.230   0.5595  410.108   22.624  424.184   31.920  395.899   32.070   20.580   0.7755   19.881   0.8066 0.6992283 1.118919 
1 1 1   17    5   14 o   40.330   0.6210  1630.18   50.072  1578.33   70.666  1682.45   70.960   39.685   0.8903   40.976   0.8659 -1.290440 1.241954 
1 1 1   17    5   15 o   38.054   0.6071  1451.84   46.205  1458.28   65.300  1445.38   65.388   38.139   0.8561   37.970   0.8611 0.1695938 1.214205 
1 1 1   17    5   16 o   25.534   0.5539  653.544   28.282  636.473   39.885  670.809   40.110   25.198   0.7914   25.870   0.7752 -0.6720219 1.107867 
1 1 1   17    5   17 o   24.328   0.5542  593.505   26.962  581.809   38.203  605.112   38.058   24.089   0.7930   24.568   0.7745 -0.4791679 1.108480 
1 1 1   17    5   18 o   20.551   0.5565  423.749   22.862  437.774   32.301  409.672   32.362   20.893   0.7730   20.209   0.8007 0.6838322 1.112934 
1 1 1   17    5   19 o   21.742   0.5557  474.281   24.157  487.922   34.336  460.911   33.993   22.052   0.7785   21.431   0.7931 0.6204510 1.111330 
1 1 1   17    5   20 o   6.5647   1.0400   45.315   13.311   43.966   18.489   46.765   19.179   6.4628   1.4643   6.6665   1.4773 -0.2037578 2.080039 
1 1 1   17    5   21 o   23.771   0.5517  567.376   26.231  568.472   37.172  566.289   37.020   23.794   0.7811   23.748   0.7794 0.4552269E-01 1.103476 
1 1 1   17    5   22 o   15.393   0.5928  237.999   18.247  236.490   25.519  239.578   26.101   15.343   0.8316   15.442   0.8451 -0.9871674E-01 1.185647 
1 1 1   17    5   23 o   10.576   0.7067  112.684   14.944  112.170   21.312  113.181   20.961   10.551   1.0099   10.600   0.9887 -0.4911327E-01 1.413333 
1 1 1   17    5   24 f   13.254   0.6273  177.004   16.612  181.769   23.190  171.981   23.809   13.440   0.8627   13.069   0.9109 0.3715429 1.254632 
1 1 1   17    5   25 f   25.885   0.5568  673.236   28.826  672.355   40.608  674.131   40.926   25.868   0.7849   25.902   0.7900 -0.3333092E-01 1.113649 
1 1 1   17    5   26 o   25.159   0.5551  637.164   27.900  602.002   39.440  672.383   39.472   24.459   0.8062   25.858   0.7633 -1.398617 1.110215 
1 1 1   17    5   27 o   11.833   0.6624  141.309   15.672  143.088   22.021  139.483   22.310   11.910   0.9245   11.756   0.9488 0.1537333 1.324750 
1 1 1   17    5   28 o   20.552   0.5608  425.314   23.046  413.987   32.565  436.679   32.620   20.276   0.8031   20.827   0.7831 -0.5518284 1.121678 
1 1 1   17    5   29 o   7.4154   0.9505   57.046   13.728   48.574   19.083   66.133   19.763   6.7663   1.4535   8.0646   1.2253 -1.298290 1.901071 
1 1 1   17    5   30 o   9.0457   0.9661   77.184   16.314   55.576   20.023  119.853   28.137   7.2496   1.4318   10.842   1.2976 -3.592366 1.932294 
1 1 1   17    5   31 o   21.192   0.6743  437.307   27.107  403.993   32.896  507.776   47.844   20.013   0.8219   22.370   1.0694 -2.357309 1.348697 
1 1 1   17    5   32 o   13.678   0.9131  192.186   24.747  222.933   35.145  161.949   34.853   14.791   1.1880   12.564   1.3870 2.226849 1.826262 
1 1 1   17    5   33 o   19.016   0.8165  365.314   31.052   0.0000   0.0000  365.314   31.052  ?   ?    19.016   0.8165      ?      ? 
1 1 1   17    5   34 o   3.5580   1.5057   1.8724   18.494   0.0000   0.0000   1.8724   18.494  ?   ?    3.5580   1.5057      ?      ? 
1 1 1   17    5   35 o   17.119   0.8577  301.707   29.185  261.870   40.957  342.801   41.598   15.941   1.2846   18.298   1.1367 -2.356558 1.715307 
1 1 1   17    5   36 o   5.6236   1.2532   34.358   15.576   37.800   19.260   27.852   26.480   5.8817   1.5964   5.3656   1.9322 0.5160308 2.506371 
1 1 1   17    5   37 o   14.393   0.7978  217.873   21.238  225.288   25.853  202.487   37.243   14.868   0.8694   13.917   1.3380 0.9503736 1.595669 
1 1 1   17    5   38 o   4.6494   1.0769   19.716   12.861   36.924   18.377   3.1966   18.005   5.7711   1.5564   3.5277   1.4889 2.243469 2.153886 
1 1 1   17    5   39 o   6.4690   1.0477   46.409   13.285   51.408   18.986   41.613   18.597   6.8313   1.4352   6.1066   1.5268 0.7246447 2.095450 
1 1 1   17    5   40 o   5.8656   1.0964   38.576   13.091   44.548   19.174   33.361   17.917   6.2841   1.5381   5.4471   1.5630 0.8369823 2.192859 
1 1 1   17    5   41 o   5.8834   1.0563   39.523   12.807   51.930   18.184   27.311   18.040   6.8208   1.3803   4.9460   1.5994 1.874773 2.112656 
1 1 1   17    5   42 o   6.2047   1.0216   44.638   13.163   61.511   18.491   27.303   18.743   7.5280   1.2281   4.8814   1.6328 2.646585 2.043140 
1 1 1   17    5   43 f   5.5348   1.0214   35.443   12.259   53.408   17.643   18.675   17.046   6.8500   1.3358   4.2196   1.5455 2.630393 2.042820 
1 1 1   17    5   44 o   3.8468   1.0615   12.919   12.062   5.8999   16.624   20.722   17.529   3.3880   1.4303   4.3056   1.5688 -0.9176619 2.122933 
1 1 1   17    5   45 o   7.3974   0.9779   66.559   13.788   79.145   18.562   51.064   20.595   8.4580   1.0973   6.3369   1.6190 2.121021 1.955832 
1 1 1   17    6    0 o   57.533   1.0417  3316.15  119.867  3316.15  119.867   0.0000   0.0000   57.533   1.0417  ?   ?       ?      ? 
1 1 1   17    6    1 o   73.629   1.2530  5435.83  184.515  5435.83  184.515   0.0000   0.0000   73.629   1.2530  ?   ?       ?      ? 
1 1 1   17    6    2 o   45.032   0.9106  2033.78   82.008  2039.44  115.293  2027.98  116.672   45.096   1.2783   44.967   1.2973 0.1288300 1.821276 
1 1 1   17    6    3 o   24.324   0.7631  596.461   36.671  710.659   52.260  485.688   51.470   26.636   0.9810   22.012   1.1691 4.623751 1.526184 
1 1 1   17    6    4 o   25.625   0.7429  657.738   38.067  643.570   53.359  672.422   54.323   25.344   1.0527   25.906   1.0485 -0.5620670 1.485744 
1 1 1   17    6    5 o   55.563   1.0364  3098.62  115.168  3086.81  162.446  3110.56  163.303   55.457   1.4646   55.669   1.4667 -0.2126923 2.072767 
1 1 1   17    6    6 o   29.021   0.7867  844.848   45.469  946.492   65.006  747.481   63.623   30.735   1.0575   27.308   1.1649 3.427355 1.573335 
1 1 1   17    6    7 o   35.403   0.8360  1257.57   59.091  1167.09   83.239  1349.50   83.898   34.115   1.2200   36.691   1.1433 -2.575459 1.671973 
1 1 1   17    6    8 o   38.101   0.8589  1456.38   65.440  1482.20   92.245  1430.22   92.850   38.443   1.1998   37.760   1.2295 0.6828766 1.717872 
1 1 1   17    6    9 o   43.303   0.6350  1878.93   54.966  1802.70   77.603  1955.68   77.865   42.420   0.9147   44.186   0.8811 -1.766094 1.270045 
1 1 1   17    6   10 o   46.549   0.6602  2171.16   61.450  2115.70   86.759  2226.98   87.047   45.951   0.9440   47.146   0.9232 -1.194965 1.320386 
1 1 1   17    6   11 o   50.834   0.6950  2590.29   70.656  2545.37   99.923  2635.20   99.921   50.393   0.9915   51.276   0.9743 -0.8836021 1.390075 
1 1 1   17    6   12 o   26.985   0.5499  729.196   29.676  736.228   42.311  722.389   41.632   27.112   0.7803   26.857   0.7751 0.2557468 1.099821 
1 1 1   17    6   13 o   32.008   0.5736  1026.28   36.722  1032.48   51.949  1020.09   51.915   32.105   0.8091   31.911   0.8134 0.1936474 1.147276 
1 1 1   17    6   14 o   2.8733   0.9304 -11.9711   12.027 -11.9263   16.579 -12.0209   17.475   2.8262   1.2956   2.9205   1.3356 -0.9433985E-01 1.860736 
1 1 1   17    6   15 o   16.936   0.5895  288.610   19.874  318.581   27.994  258.152   28.220   17.828   0.7851   16.044   0.8795 1.784399 1.178935 
1 1 1   17    6   16 o   15.640   0.6024  245.749   18.767  219.115   26.389  273.003   26.694   14.779   0.8928   16.501   0.8089 -1.722239 1.204716 
1 1 1   17    6   17 o   25.652   0.5523  659.893   28.331  667.905   39.957  651.794   40.175   25.809   0.7741   25.495   0.7879 0.3144245 1.104533 
1 1 1   17    6   18 o   12.863   0.6411  166.531   16.435  182.626   23.257  150.475   23.229   13.488   0.8621   12.239   0.9490 1.249664 1.282145 
1 1 1   17    6   19 o   13.146   0.6292  173.601   16.539  169.712   23.330  177.530   23.450   12.997   0.8975   13.294   0.8820 -0.2970524 1.258322 
1 1 1   17    6   20 o   25.766   0.5553  666.392   28.612  658.861   40.124  674.184   40.811   25.618   0.7831   25.914   0.7874 -0.2956219 1.110553 
1 1 1   17    6   21 o   8.3996   0.8367   71.302   14.023   65.550   19.782   77.112   19.881   8.0556   1.2278   8.7435   1.1369 -0.6878405 1.673363 
1 1 1   17    6   22 o   8.0515   0.9003   67.624   13.882   55.027   20.109   79.091   19.187   7.2447   1.4386   8.8584   1.0830 -1.613756 1.800658 
1 1 1   17    6   23 f   20.465   0.5517  420.887   22.577  429.112   31.861  412.592   31.996   20.667   0.7708   20.263   0.7895 0.4040260 1.103430 
1 1 1   17    6   24 o   16.897   0.5712  287.107   19.299  290.511   27.169  283.640   27.419   16.999   0.7991   16.795   0.8163 0.2041435 1.142311 
1 1 1   17    6   25 o   22.229   0.5554  496.858   24.654  462.276   34.696  532.127   35.039   21.444   0.8090   23.014   0.7613 -1.570074 1.110834 
1 1 1   17    6   26 o   10.055   0.7436  102.227   14.940   96.869   21.013  107.704   21.245   9.7857   1.0736   10.323   1.0290 -0.5376034 1.487101 
1 1 1   17    6   27 o   10.066   0.7275  102.747   14.564   90.073   20.536  115.572   20.658   9.4325   1.0886   10.699   0.9654 -1.266002 1.454997 
1 1 1   17    6   28 o   33.857   0.5855  1154.96   39.645  1166.16   56.132  1143.81   56.000   34.022   0.8249   33.693   0.8310 0.3295555 1.170956 
1 1 1   17    6   29 o   27.586   0.6733  751.532   35.395  714.460   43.383  825.335   61.211   26.629   0.8146   28.543   1.0723 -1.913733 1.346578 
1 1 1   17    6   30 o   4.4866   1.2093   14.860   14.456   14.063   17.796   16.405   24.787   4.2055   1.5720   4.7677   1.8381 -0.5621591 2.418669 
1 1 1   17    6   31 o   10.663   0.8970  115.699   18.336  114.666   22.847  117.567   30.734   10.628   1.0748   10.699   1.4363 -0.7101250E-01 1.793955 
1 1 1   17    6   32 o   33.549   1.1928  1147.70   80.036   0.0000   0.0000  1147.70   80.036  ?   ?    33.549   1.1928      ?      ? 
1 1 1   17    6   33 o   7.3345   1.4396   57.294   20.363   0.0000   0.0000   57.294   20.363  ?   ?    7.3345   1.4396      ?      ? 
1 1 1   17    6   34 o   15.719   0.8643  250.225   27.171   0.0000   0.0000  250.225   27.171  ?   ?    15.719   0.8643      ?      ? 
1 1 1   17    6   35 o   4.0021   1.1842   0.0513   15.085  -7.8964   18.146   17.833   27.142   3.0960   1.3939   4.9082   1.9147 -1.812127 2.368357 
1 1 1   17    6   36 o   10.820   0.8923  113.985   18.361   99.114   22.203  146.143   32.652   9.8106   1.1316   11.830   1.3801 -2.019170 1.784698 
1 1 1   17    6   37 o   3.7010   1.1309   1.1262   14.767   5.9677   17.687 -10.0149   26.830   3.6583   1.5041   3.7437   1.6893 -0.8535933E-01 2.261853 
1 1 1   17    6   38 o   10.796   0.7330  120.551   15.742  136.355   22.493  105.378   22.039   11.510   0.9771   10.082   1.0930 1.427454 1.466076 
1 1 1   17    6   39 o   4.7561   1.1292   23.631   12.811   28.435   18.059   18.764   18.177   5.0966   1.5947   4.4156   1.5992 0.6809845 2.258460 
1 1 1   17    6   40 o   8.0144   0.9094   69.245   14.075   56.930   19.540   82.525   20.291   7.1687   1.4131   8.8600   1.1451 -1.691343 1.818809 
1 1 1   17    6   41 o   3.9724   1.0436   12.001   12.041  -1.3720   17.042   25.329   17.015   3.1710   1.3933   4.7737   1.5540 -1.602736 2.087149 
1 1 1   17    6   42 o   9.7774   0.7350  101.521   14.373  101.133   20.306  101.911   20.346   9.7582   1.0405   9.7967   1.0384 -0.3857708E-01 1.469985 
1 1 1   17    6   43 o   4.4788   1.1072   22.477   12.327   25.910   16.948   18.621   17.962   4.7224   1.5516   4.2353   1.5801 0.4871507 2.214498 
1 1 1   17    6   44 o   5.2578   1.1006   33.932   12.368   34.655   16.570   33.021   18.585   5.3469   1.4926   5.1687   1.6178 0.1782603 2.201166 
1 1 1   17    6   45 o   4.3051   1.0995   21.426   12.252   16.019   16.738   27.666   17.982   3.9065   1.5093   4.7038   1.5992 -0.7973039 2.198921 
1 1 1   17    7    0 o   24.814   0.7283  616.305   36.144  616.305   36.144   0.0000   0.0000   24.814   0.7283  ?   ?       ?      ? 
1 1 1   17    7    1 o   24.290   0.7318  590.557   35.552  590.557   35.552   0.0000   0.0000   24.290   0.7318  ?   ?       ?      ? 
1 1 1   17    7    2 o   21.969   0.7418  483.605   32.585  494.938   46.101  472.290   46.064   22.226   1.0371   21.711   1.0609 0.5154209 1.483555 
1 1 1   17    7    3 o   15.197   0.7795  230.328   23.588  263.250   34.575  201.662   32.263   16.209   1.0665   14.185   1.1372 2.024116 1.559088 
1 1 1   17    7    4 f   32.167   0.7903  1036.70   50.821  992.741   71.310  1082.08   72.446   31.473   1.1329   32.861   1.1023 -1.387529 1.580675 
1 1 1   17    7    5 o   34.369   0.8097  1183.65   55.614  1123.37   77.963  1246.11   79.356   33.477   1.1644   35.261   1.1253 -1.784111 1.619304 
1 1 1   17    7    6 o   52.109   0.9988  2725.68  104.091  2745.07  147.140  2706.26  147.273   52.296   1.4068   51.923   1.4182 0.3726120 1.997596 
1 1 1   17    7    7 o   31.358   0.8095  985.658   50.737  939.912   71.088  1033.15   72.436   30.616   1.1610   32.101   1.1283 -1.485138 1.618907 
1 1 1   17    7    8 o   25.187   0.7928  636.024   39.934  625.486   56.145  646.813   56.812   24.976   1.1240   25.398   1.1184 -0.4225769 1.585635 
1 1 1   17    7    9 o   23.867   0.5392  570.174   25.732  552.020   36.063  589.002   36.728   23.480   0.7680   24.254   0.7572 -0.7742023 1.078449 
1 1 1   17    7   10 o   12.071   0.6309  146.419   15.178  152.525   20.888  139.590   22.092   12.340   0.8464   11.803   0.9359 0.5370522 1.261846 
1 1 1   17    7   11 o   38.362   0.6025  1474.44   46.215  1435.82   65.203  1513.44   65.514   37.857   0.8612   38.868   0.8428 -1.011330 1.204956 
1 1 1   17    7   12 o   45.053   0.6519  2034.24   58.744  2016.56   82.991  2051.99   83.162   44.857   0.9251   45.250   0.9189 -0.3930206 1.303900 
1 1 1   17    7   13 o   16.322   0.5856  266.980   19.113  263.055   27.196  270.811   26.866   16.203   0.8392   16.441   0.8171 -0.2380066 1.171288 
1 1 1   17    7   14 o   31.941   0.5718  1022.58   36.525  1001.08   51.528  1044.30   51.782   31.603   0.8153   32.279   0.8021 -0.6760902 1.143680 
1 1 1   17    7   15 o   23.024   0.5504  531.477   25.339  543.376   35.741  519.452   35.929   23.283   0.7675   22.764   0.7892 0.5198441 1.100859 
1 1 1   17    7   16 o   5.6064   1.0874   32.571   12.732   25.246   17.894   40.080   18.119   5.0331   1.5892   6.1797   1.4845 -1.146643 2.174749 
1 1 1   17    7   17 o   19.051   0.5649  364.049   21.523  361.166   30.359  366.964   30.519   18.975   0.8000   19.127   0.7978 -0.1518669 1.129783 
1 1 1   17    7   18 o   23.990   0.5506  577.481   26.417  571.895   37.467  583.003   37.254   23.874   0.7847   24.106   0.7727 -0.2319717 1.101274 
1 1 1   17    7   19 o   18.072   0.5662  327.806   20.454  314.341   28.704  341.698   29.155   17.694   0.8111   18.450   0.7901 -0.7557793 1.132319 
1 1 1   17    7   20 o   18.912   0.5646  359.142   21.351  361.272   30.530  357.102   29.870   18.966   0.8048   18.858   0.7920 0.1084881 1.129154 
1 1 1   17    7   21 o   53.304   0.7211  2860.82   76.867  2804.80  108.492  2917.28  108.923   52.777   1.0278   53.831   1.0117 -1.053646 1.442217 
1 1 1   17    7   22 o   5.2991   1.1058   29.047   12.528   28.131   17.993   29.910   17.453   5.2360   1.5835   5.3623   1.5438 -0.1262612 2.211514 
1 1 1   17    7   23 o   31.647   0.5724  1007.04   36.225  1020.69   51.198  993.351   51.262   31.863   0.8034   31.431   0.8155 0.4321117 1.144766 
1 1 1   17    7   24 o   24.231   0.5564  590.373   26.926  627.721   38.170  553.380   37.988   24.997   0.7635   23.464   0.8095 1.533480 1.112731 
1 1 1   17    7   25 f   14.287   0.6134  205.123   17.501  190.176   24.236  221.408   25.299   13.743   0.8818   14.832   0.8528 -1.088913 1.226736 
1 1 1   17    7   26 o   11.472   0.6936  133.295   15.854  121.197   22.555  145.110   22.290   10.950   1.0299   11.994   0.9292 -1.043534 1.387116 
1 1 1   17    7   27 o   21.816   0.5591  479.161   24.396  475.631   34.563  482.666   34.438   21.736   0.7951   21.897   0.7864 -0.1617622 1.118267 
1 1 1   17    7   28 o   21.268   0.5598  455.081   23.791  429.632   33.171  482.038   34.141   20.654   0.8030   21.882   0.7801 -1.227797 1.119567 
1 1 1   17    7   29 o   12.269   0.9315  152.032   22.857  152.032   22.857   0.0000   0.0000   12.269   0.9315  ?   ?       ?      ? 
1 1 1   17    7   30 o   32.057   0.8192  1036.05   52.520  1036.05   52.520   0.0000   0.0000   32.057   0.8192  ?   ?       ?      ? 
1 1 1   17    7   31 o   17.124   0.6982  288.109   22.910  267.800   28.162  327.853   39.396   16.284   0.8647   17.964   1.0965 -1.679958 1.396463 
1 1 1   17    7   32 o   3.2707   1.4218  -2.1423   17.334   0.0000   0.0000  -2.1423   17.334  ?   ?    3.2707   1.4218      ?      ? 
1 1 1   17    7   33 o   21.699   0.7919  475.510   34.364   0.0000   0.0000  475.510   34.364  ?   ?    21.699   0.7919      ?      ? 
1 1 1   17    7   34 o   13.903   0.9055  196.077   25.179   0.0000   0.0000  196.077   25.179  ?   ?    13.903   0.9055      ?      ? 
1 1 1   17    7   35 o   14.210   0.7943  207.641   21.017  208.731   25.514  205.339   37.068   14.334   0.8900   14.086   1.3158 0.2475252 1.588521 
1 1 1   17    7   36 o   19.593   0.7107  392.299   26.102  390.576   31.795  395.861   45.713   19.609   0.8107   19.578   1.1675 0.3057098E-01 1.421357 
1 1 1   17    7   37 o   5.6262   1.1965   36.309   15.284   45.975   18.803   17.483   26.240   6.4741   1.4839   4.7784   1.8773 1.695777 2.392940 
1 1 1   17    7   38 o   4.3527   1.1055   17.523   12.467   24.199   17.937   11.283   17.341   4.7963   1.5972   3.9091   1.5289 0.8872361 2.211039 
1 1 1   17    7   39 o   3.8216   1.0597   8.5928   12.415  -1.8541   17.504   19.167   17.610   3.2306   1.4160   4.4126   1.5771 -1.181992 2.119489 
1 1 1   17    7   40 o   8.3139   0.8341   73.114   13.839   67.898   19.575   78.326   19.568   8.0002   1.2234   8.6275   1.1341 -0.6273575 1.668192 
1 1 1   17    7   41 f   6.0875   1.0382   42.775   12.578   35.867   18.057   49.287   17.530   5.5594   1.5603   6.6156   1.3700 -1.056235 2.076406 
1 1 1   17    7   42 o   5.1909   0.9538   26.972   12.210   0.9572   16.558   57.975   18.076   3.1990   1.3901   7.1828   1.3064 -3.983826 1.907646 
1 1 1   17    7   43 f   4.3070   1.1988   16.564   14.880   26.075   24.052   10.667   18.939   4.8091   1.8212   3.8048   1.5594 1.004271 2.397595 
1 1 1   17    7   44 o   4.0691   1.1524   12.383   14.045   27.750   23.324   3.6414   17.592   4.8052   1.7990   3.3330   1.4406 1.472238 2.304734 
1 1 1   17    7   45 o   4.3487   1.1324   8.9868   14.050   49.532   24.941  -9.8605   17.005   5.9742   1.8748   2.7232   1.2704 3.250995 2.264723 
1 1 1   17    8    0 o   17.834   0.7365  318.361   26.271  318.361   26.271   0.0000   0.0000   17.834   0.7365  ?   ?       ?      ? 
1 1 1   17    8    1 o   30.645   0.7663  940.092   46.968  940.092   46.968   0.0000   0.0000   30.645   0.7663  ?   ?       ?      ? 
1 1 1   17    8    2 o   13.780   0.8202  189.748   22.094  248.958   32.615  139.535   30.035   15.764   1.0345   11.796   1.2731 3.967831 1.640399 
1 1 1   17    8    3 o   10.446   0.9458  105.921   19.279  145.876   30.138   78.249   25.081   12.061   1.2494   8.8302   1.4202 3.231173 1.891515 
1 1 1   17    8    4 o   13.854   0.8380  191.172   23.124  206.130   34.676  179.193   31.032   14.338   1.2092   13.370   1.1605 0.9682236 1.676028 
1 1 1   17    8    5 o   14.083   0.8127  197.286   22.794  223.516   33.879  175.591   30.811   14.932   1.1345   13.233   1.1641 1.698139 1.625500 
1 1 1   17    8    6 o   5.7167   1.2212   33.749   15.803   17.503   25.290   44.158   20.242   4.9342   1.8677   6.4993   1.5740 -1.565095 2.442492 
1 1 1   17    8    7 o   78.088   1.3344  6144.86  208.407  6148.02  294.231  6141.68  295.236   78.109   1.8835   78.067   1.8909 0.4269409E-01 2.668894 
1 1 1   17    8    8 o   33.825   0.8318  1149.02   56.110  1042.57   78.929  1257.78   79.780   32.235   1.2243   35.416   1.1263 -3.180202 1.663574 
1 1 1   17    8    9 o   84.339   0.9968  7146.68  168.133  7049.47  237.836  7243.80  237.717   83.763   1.4197   84.916   1.3997 -1.152229 1.993680 
1 1 1   17    8   10 o   70.319   0.8634  4963.41  121.423  4923.46  171.771  5003.30  171.664   70.035   1.2263   70.603   1.2157 -0.5678329 1.726782 
1 1 1   17    8   11 o   45.416   0.6526  2067.14   59.276  2060.47   83.997  2073.77   83.662   45.342   0.9263   45.489   0.9196 -0.1468277 1.305215 
1 1 1   17    8   12 o   42.612   0.6327  1819.97   53.916  1857.72   76.255  1782.23   76.243   43.055   0.8856   42.169   0.9040 0.8858147 1.265487 
1 1 1   17    8   13 f   41.037   0.6246  1688.86   51.250  1735.95   72.426  1641.64   72.531   41.612   0.8703   40.462   0.8963 1.149174 1.249266 
1 1 1   17    8   14 o   28.519   0.5603  815.306   31.954  803.395   45.095  827.318   45.286   28.309   0.7965   28.729   0.7882 -0.4191208 1.120525 
1 1 1   17    8   15 o   23.826   0.5498  569.082   26.200  562.426   37.029  575.754   37.074   23.686   0.7817   23.965   0.7735 -0.2796326 1.099694 
1 1 1   17    8   16 o   15.967   0.5800  255.828   18.498  239.141   26.015  272.893   26.308   15.439   0.8425   16.496   0.7974 -1.056351 1.160030 
1 1 1   17    8   17 o   33.929   0.5821  1155.31   39.497  1139.39   55.844  1171.24   55.872   33.694   0.8287   34.164   0.8177 -0.4694138 1.164192 
1 1 1   17    8   18 o   27.385   0.5539  752.640   30.339  751.649   42.816  753.638   42.996   27.368   0.7822   27.403   0.7845 -0.3590202E-01 1.107852 
1 1 1   17    8   19 o   20.879   0.5518  437.598   23.041  443.039   32.742  432.259   32.432   21.008   0.7793   20.750   0.7815 0.2573776 1.103614 
1 1 1   17    8   20 o   25.031   0.5507  629.124   27.567  626.285   39.092  631.932   38.880   24.974   0.7827   25.088   0.7749 -0.1133633 1.101359 
1 1 1   17    8   21 o   19.721   0.5591  391.163   21.983  428.686   31.207  354.204   30.971   20.665   0.7550   18.778   0.8247 1.887722 1.118115 
1 1 1   17    8   22 o   36.190   0.5955  1316.93   43.100  1322.36   60.933  1311.50   60.972   36.265   0.8401   36.115   0.8441 0.1501198 1.190942 
1 1 1   17    8   23 f   33.609   0.5828  1135.95   39.171  1121.18   55.226  1150.91   55.567   33.388   0.8270   33.829   0.8213 -0.4410934 1.165537 
1 1 1   17    8   24 o   14.007   0.6144  197.351   17.209  192.390   24.250  202.384   24.427   13.829   0.8768   14.185   0.8610 -0.3561392 1.228857 
1 1 1   17    8   25 o   21.720   0.5555  474.675   24.126  465.565   34.119  483.785   34.119   21.511   0.7931   21.930   0.7779 -0.4194412 1.110914 
1 1 1   17    8   26 o   13.528   0.6210  184.717   16.775  174.089   23.851  195.119   23.598   13.139   0.9077   13.917   0.8478 -0.7784119 1.242039 
1 1 1   17    8   27 o   11.950   0.6700  144.204   16.012  142.121   22.632  146.291   22.658   11.863   0.9539   12.037   0.9412 -0.1743422 1.340059 
1 1 1   17    8   28 o   20.922   0.5615  441.267   23.463  467.951   33.153  414.490   33.211   21.561   0.7688   20.283   0.8187 1.277903 1.123089 
1 1 1   17    8   29 o   4.6027   1.2174   16.152   14.592   13.123   18.179   21.638   24.468   4.1724   1.5825   5.0329   1.8505 -0.8604712 2.434868 
1 1 1   17    8   30 o   14.723   0.7343  204.425   20.711  169.380   25.235  276.731   36.248   12.936   0.9754   16.509   1.0978 -3.572419 1.468545 
1 1 1   17    8   31 o   26.297   0.6886  701.903   34.055  705.095   41.680  695.493   59.063   26.444   0.7881   26.150   1.1293 0.2940865 1.377123 
1 1 1   17    8   32 o   13.289   0.9211  178.878   24.480   0.0000   0.0000  178.878   24.480  ?   ?    13.289   0.9211      ?      ? 
1 1 1   17    8   33 o   13.430   0.9011  182.739   24.203   0.0000   0.0000  182.739   24.203  ?   ?    13.430   0.9011      ?      ? 
1 1 1   17    8   34 o   17.299   0.8374  303.073   28.973   0.0000   0.0000  303.073   28.973  ?   ?    17.299   0.8374      ?      ? 
1 1 1   17    8   35 o   25.770   0.6828  671.524   33.352  658.888   40.927  696.507   57.548   25.491   0.8028   26.049   1.1046 -0.5576496 1.365504 
1 1 1   17    8   36 o   11.792   0.8580  148.198   18.817  156.603   23.181  131.962   32.220   12.380   0.9362   11.203   1.4380 1.176835 1.715906 
1 1 1   17    8   37 o   5.5718   1.1430   34.944   16.425   56.611   20.372  -5.2938   27.762   7.1953   1.4655   3.9483   1.7545 3.247021 2.286036 
1 1 1   17    8   38 o   5.3905   1.0298   27.742   13.595   58.404   20.011   1.4596   18.527   7.3028   1.4213   3.4782   1.4905 3.824589 2.059543 
1 1 1   17    8   39 o   3.8898   1.1425   7.5347   14.183   3.9759   24.262   9.3821   17.481   3.9935   1.7084   3.7860   1.5176 0.2075145 2.285092 
1 1 1   17    8   40 o   13.169   0.7904  183.478   19.684  179.771   33.514  185.430   24.320   12.954   1.2935   13.384   0.9086 -0.4297066 1.580724 
1 1 1   17    8   41 o   7.5549   1.1086   69.460   15.274   55.284   27.185   75.999   18.463   6.6618   1.9293   8.4481   1.0928 -1.786314 2.217269 
1 1 1   17    8   42 o   3.4874   1.0566  -4.6868   13.074   19.743   22.752 -16.7308   15.975   4.4933   1.7530   2.4815   1.1799 2.011793 2.113117 
1 1 1   17    8   43 o   3.8971   1.1072   9.5307   14.981 -18.2533   25.211   24.696   18.626   3.1841   1.5046   4.6101   1.6247 -1.425957 2.214368 
1 1 1   17    8   44 o   6.4029   1.0175   50.588   13.201   64.841   17.971   33.881   19.456   7.6283   1.1779   5.1774   1.6596 2.450891 2.035091 
1 1 1   17    9    0 o   11.136   0.8688  124.165   19.349  124.165   19.349   0.0000   0.0000   11.136   0.8688  ?   ?       ?      ? 
1 1 1   17    9    1 o   19.179   0.7419  368.203   28.457  368.203   28.457   0.0000   0.0000   19.179   0.7419  ?   ?       ?      ? 
1 1 1   17    9    2 o   25.815   0.7669  669.634   39.311  771.313   56.145  571.847   55.060   27.746   1.0118   23.884   1.1527 3.862318 1.533740 
1 1 1   17    9    3 o   56.811   1.0513  3243.34  119.387  3340.36  167.938  3144.22  169.754   57.675   1.4559   55.946   1.5171 1.728882 2.102679 
1 1 1   17    9    4 o   17.333   0.7833  298.705   26.938  357.221   39.951  249.921   36.478   18.878   1.0581   15.787   1.1553 3.091312 1.566643 
1 1 1   17    9    5 o   18.213   0.7663  332.276   27.898  347.146   40.075  318.294   38.861   18.609   1.0768   17.818   1.0905 0.7906342 1.532532 
1 1 1   17    9    6 o   49.637   0.9730  2475.99   96.478  2609.77  136.339  2341.80  136.542   50.987   1.3370   48.287   1.4139 2.699566 1.945918 
1 1 1   17    9    7 o   18.280   0.8152  338.679   29.478  384.003   40.887  289.623   42.537   19.572   1.0445   16.988   1.2519 2.583599 1.630456 
1 1 1   17    9    8 o   9.5490   1.1121   93.188   20.756   89.802   29.869   96.350   28.863   9.3076   1.6657   9.7905   1.4740 -0.4829340 2.224251 
1 1 1   17    9    9 o   30.873   0.5594  954.390   34.530  926.077   48.435  983.652   49.240   30.407   0.7964   31.339   0.7856 -0.9316463 1.118703 
1 1 1   17    9   10 o   36.212   0.5896  1313.70   42.700  1294.12   60.310  1333.39   60.465   35.941   0.8390   36.483   0.8287 -0.5420036 1.179247 
1 1 1   17    9   11 o   55.675   0.7335  3109.02   81.668  3164.72  115.606  3053.54  115.387   56.174   1.0290   55.176   1.0456 0.9980927 1.467021 
1 1 1   17    9   12 o   7.4662   0.9118   57.074   13.289   54.138   19.140   59.807   18.464   7.2171   1.3762   7.7153   1.1966 -0.4982386 1.823694 
1 1 1   17    9   13 o   20.296   0.5514  412.943   22.379  416.508   31.494  409.306   31.806   20.385   0.7725   20.207   0.7870 0.1778851 1.102746 
1 1 1   17    9   14 o   30.438   0.5648  928.906   34.381  912.433   48.531  945.505   48.715   30.167   0.8044   30.710   0.7931 -0.5429592 1.129643 
1 1 1   17    9   15 o   23.383   0.5489  548.215   25.669  537.003   36.181  559.580   36.424   23.142   0.7817   23.624   0.7709 -0.4823341 1.097898 
1 1 1   17    9   16 o   21.246   0.5496  452.801   23.349  455.227   32.716  450.281   33.333   21.304   0.7678   21.187   0.7866 0.1176109 1.099248 
1 1 1   17    9   17 o   18.460   0.5595  342.082   20.649  346.476   28.915  337.509   29.498   18.582   0.7780   18.338   0.8043 0.2441788 1.119021 
1 1 1   17    9   18 o   26.812   0.5526  721.652   29.633  712.450   41.943  730.823   41.872   26.641   0.7872   26.984   0.7759 -0.3428020 1.105289 
1 1 1   17    9   19 o   8.9536   0.7847   80.888   13.904   66.212   19.253   96.884   20.100   8.0987   1.1886   9.8084   1.0246 -1.709693 1.569307 
1 1 1   17    9   20 o   45.618   0.6592  2093.33   60.122  2023.32   84.957  2163.57   85.095   44.849   0.9471   46.386   0.9172 -1.536785 1.318487 
1 1 1   17    9   21 o   17.824   0.5684  319.276   20.249  304.174   28.553  334.555   28.719   17.398   0.8206   18.250   0.7868 -0.8517456 1.136864 
1 1 1   17    9   22 o   9.2876   0.7724   87.024   14.223  103.214   20.633   72.366   19.633   10.116   1.0199   8.4595   1.1604 1.656190 1.544876 
1 1 1   17    9   23 o   15.057   0.5944  228.046   17.894  233.352   25.188  222.640   25.426   15.235   0.8266   14.879   0.8545 0.3564835 1.188878 
1 1 1   17    9   24 o   12.908   0.6219  167.732   16.054  166.374   22.578  169.122   22.832   12.855   0.8782   12.961   0.8808 -0.1054754 1.243786 
1 1 1   17    9   25 o   18.945   0.5662  361.421   21.440  346.560   30.339  376.247   30.303   18.554   0.8176   19.337   0.7835 -0.7836361 1.132440 
1 1 1   17    9   26 o   7.6748   0.9197   61.744   13.541   75.359   19.096   47.975   19.205   8.6250   1.1070   6.7246   1.4690 1.900331 1.839466 
1 1 1   17    9   27 o   20.374   0.5645  417.991   23.001  414.391   32.447  421.628   32.611   20.285   0.7998   20.462   0.7969 -0.1768913 1.129004 
1 1 1   17    9   28 o   17.491   0.5773  308.240   20.195  305.313   28.443  311.215   28.677   17.407   0.8170   17.575   0.8159 -0.1676102 1.154617 
1 1 1   17    9   29 o   5.3351   1.1455   29.994   15.078   45.494   18.776   1.8418   25.304   6.5370   1.4716   4.1331   1.7558 2.403982 2.290930 
1 1 1   17    9   30 o   24.071   0.6971  595.522   31.527  613.591   38.820  560.519   54.032   24.670   0.7868   23.471   1.1510 1.199183 1.394244 
1 1 1   17    9   31 o   14.313   0.7966  214.144   21.057  224.472   25.683  192.967   36.777   14.905   0.8615   13.721   1.3402 1.184955 1.593236 
1 1 1   17    9   32 o   16.514   0.8443  275.762   27.887   0.0000   0.0000  275.762   27.887  ?   ?    16.514   0.8443      ?      ? 
1 1 1   17    9   33 o   7.7104   1.2774   61.102   19.699   0.0000   0.0000   61.102   19.699  ?   ?    7.7104   1.2774      ?      ? 
1 1 1   17    9   34 o   23.341   0.7961  551.378   37.161   0.0000   0.0000  551.378   37.161  ?   ?    23.341   0.7961      ?      ? 
1 1 1   17    9   35 o   4.7855   1.3284   16.125   18.968   5.8371   28.002   24.848   25.786   4.4022   1.8573   5.1688   1.8997 -0.7665920 2.656791 
1 1 1   17    9   36 o   5.4697   1.3558   27.166   19.267   47.027   28.539   10.532   26.118   6.4795   2.0010   4.4599   1.8300 2.019593 2.711627 
1 1 1   17    9   37 o   9.7122   1.1152  102.783   21.112   95.231   30.164  110.034   29.558   9.2546   1.6921   10.170   1.4532 -0.9152956 2.230436 
1 1 1   17    9   38 o   17.116   0.8572  309.067   28.870  245.463   40.404  375.412   41.265   15.226   1.3268   19.005   1.0856 -3.778987 1.714318 
1 1 1   17    9   39 o   7.5178   1.1275   69.486   15.779   45.062   27.570   81.383   19.242   6.2128   1.9738   8.8229   1.0905 -2.610059 2.255034 
1 1 1   17    9   40 o   9.4208   0.9381   94.992   16.821   98.670   28.639   93.054   20.783   9.4528   1.5149   9.3888   1.1068 0.6404209E-01 1.876134 
1 1 1   17    9   41 o   4.1583   1.0824   17.512   11.844   17.426   16.645   17.601   16.858   4.1484   1.5261   4.1681   1.5355 -0.1974249E-01 2.164851 
1 1 1   17    9   42 o   2.6798   0.8676 -12.3620   11.179   2.1117   15.476 -28.1514   16.164   3.1519   1.3568   2.2077   1.0818 0.9442353 1.735239 
1 1 1   17    9   43 o   3.5327   1.0018   5.1691   12.325   21.310   16.579 -14.7711   18.427   4.3281   1.5320   2.7372   1.2913 1.590906 2.003587 
1 1 1   17    9   44 o   4.3721   1.0888   22.568   12.240   29.348   16.632   14.556   18.080   4.8626   1.5318   3.8817   1.5477 0.9808655 2.177545 
1 1 1   17   10    0 o   32.715   0.7802  1071.61   51.049  1071.61   51.049   0.0000   0.0000   32.715   0.7802  ?   ?       ?      ? 
1 1 1   17   10    1 o   53.695   0.9973  2889.07  107.100  2889.07  107.100   0.0000   0.0000   53.695   0.9973  ?   ?       ?      ? 
1 1 1   17   10    2 o   28.938   0.7641  839.313   44.200  803.516   62.007  876.290   63.021   28.310   1.0951   29.566   1.0657 -1.256227 1.528112 
1 1 1   17   10    3 o   62.381   1.1203  3914.22  139.707  4006.51  196.361  3819.60  198.813   63.132   1.5552   61.630   1.6130 1.502380 2.240578 
1 1 1   17   10    4 o   10.219   0.9187  106.173   18.488   95.243   27.803  114.837   24.753   9.7376   1.4276   10.701   1.1566 -0.9629574 1.837368 
1 1 1   17   10    5 o   13.276   0.8189  176.029   21.686  186.960   32.154  166.908   29.371   13.652   1.1776   12.901   1.1383 0.7515745 1.637854 
1 1 1   17   10    6 o   56.643   1.0549  3224.75  119.485  3145.78  168.191  3305.21  169.776   55.941   1.5033   57.345   1.4803 -1.404621 2.109787 
1 1 1   17   10    7 o   39.832   0.8746  1592.98   69.654  1625.27   98.118  1560.18   98.898   40.241   1.2191   39.423   1.2543 0.8182411 1.749168 
1 1 1   17   10    8 o   32.737   0.5660  1073.31   37.053  1048.31   52.083  1098.94   52.726   32.351   0.8050   33.123   0.7959 -0.7726707 1.132001 
1 1 1   17   10    9 o   10.462   0.6757  109.567   14.114  100.731   19.599  119.087   20.342   10.024   0.9776   10.900   0.9331 -0.8763266 1.351395 
1 1 1   17   10   10 o   18.509   0.5515  342.531   20.377  314.575   28.215  373.010   29.461   17.721   0.7961   19.298   0.7633 -1.577168 1.102938 
1 1 1   17   10   11 o   29.170   0.5569  852.913   32.468  891.034   46.012  815.107   45.821   29.820   0.7715   28.519   0.8033 1.301216 1.113791 
1 1 1   17   10   12 o   19.419   0.5527  378.080   21.458  366.675   30.372  389.445   30.319   19.126   0.7940   19.712   0.7691 -0.5863590 1.105399 
1 1 1   17   10   13 o   9.4836   0.7514   90.508   14.210   98.678   20.124   82.384   20.068   9.9130   1.0150   9.0541   1.1082 0.8589382 1.502787 
1 1 1   17   10   14 o   20.427   0.5569  418.519   22.737  402.628   32.142  434.437   32.169   20.037   0.8020   20.816   0.7727 -0.7785664 1.113712 
1 1 1   17   10   15 f   13.197   0.6165  174.708   16.262  166.202   22.737  183.617   23.268   12.867   0.8835   13.526   0.8601 -0.6587067 1.233069 
1 1 1   17   10   16 o   20.396   0.5579  418.457   22.597  357.444   31.632  482.043   32.292   18.869   0.8382   21.922   0.7365 -3.053091 1.115797 
1 1 1   17   10   17 o   11.546   0.6800  135.505   15.510  156.473   21.640  113.356   22.241   12.481   0.8669   10.612   1.0479 1.868903 1.360051 
1 1 1   17   10   18 o   17.929   0.5627  322.594   20.171  315.426   28.058  330.261   29.017   17.724   0.7916   18.135   0.8000 -0.4111862 1.125443 
1 1 1   17   10   19 o   15.453   0.5865  239.842   18.115  239.106   25.148  240.636   26.116   15.429   0.8149   15.476   0.8438 -0.4685116E-01 1.173064 
1 1 1   17   10   20 o   7.7923   0.8575   61.352   13.351   58.050   18.808   64.706   18.955   7.5790   1.2408   8.0056   1.1838 -0.4265332 1.714939 
1 1 1   17   10   21 o   3.8982   1.0667   9.7108   11.998   4.6710   17.440   14.239   16.531   3.6423   1.4951   4.1541   1.5220 -0.5117729 2.133450 
1 1 1   17   10   22 o   38.462   0.6106  1488.40   46.967  1472.57   66.197  1504.45   66.648   38.256   0.8652   38.668   0.8618 -0.4128113 1.221170 
1 1 1   17   10   23 o   16.752   0.5661  282.024   18.959  271.439   26.628  292.907   27.000   16.433   0.8102   17.072   0.7908 -0.6395779 1.132155 
1 1 1   17   10   24 o   18.256   0.5628  335.337   20.547  330.078   28.929  340.689   29.187   18.111   0.7987   18.400   0.7931 -0.2896004 1.125563 
1 1 1   17   10   25 o   4.2768   1.0105   12.854   11.959   31.953   16.807  -6.7365   17.021   5.4986   1.4908   3.0550   1.3646 2.443627 2.021042 
1 1 1   17   10   26 o   12.639   0.6480  161.244   16.372  162.144   22.808  160.287   23.516   12.678   0.8995   12.601   0.9331 0.7698345E-01 1.296092 
1 1 1   17   10   27 o   8.4760   0.8277   72.948   14.029   74.165   19.858   71.736   19.822   8.5475   1.1616   8.4045   1.1793 0.1430187 1.655306 
1 1 1   17   10   28 o   11.160   0.8501  123.254   18.134  115.754   22.263  138.038   31.257   10.692   1.0411   11.628   1.3441 -0.9357948 1.700167 
1 1 1   17   10   29 o   17.366   0.7005  297.995   23.601  277.111   29.524  334.963   39.281   16.564   0.8912   18.169   1.0810 -1.604759 1.401007 
1 1 1   17   10   30 o   11.648   0.8181  131.249   18.494  111.175   22.999  167.985   31.112   10.460   1.0994   12.836   1.2119 -2.375857 1.636248 
1 1 1   17   10   31 o   22.474   0.8026  514.953   36.023  479.781   50.596  551.111   51.299   21.684   1.1667   23.265   1.1025 -1.580961 1.605199 
1 1 1   17   10   32 o   4.2933   1.6209   14.604   19.015   0.0000   0.0000   14.604   19.015  ?   ?    4.2933   1.6209      ?      ? 
1 1 1   17   10   33 o   6.8913   1.5313   51.254   20.557   0.0000   0.0000   51.254   20.557  ?   ?    6.8913   1.5313      ?      ? 
1 1 1   17   10   34 o   9.0416   1.1076   88.999   18.010   82.196   31.644   92.258   21.903   8.6081   1.8898   9.4751   1.1558 -0.8669577 2.215241 
1 1 1   17   10   35 o   14.651   0.7330  210.787   20.477  251.759   35.876  190.991   24.937   15.619   1.1485   13.683   0.9113 1.936217 1.466087 
1 1 1   17   10   36 o   3.8804   1.1867  -0.5598   17.108  -8.1489   24.347   6.8418   24.044   3.6040   1.6193   4.1569   1.7353 -0.5528421 2.373493 
1 1 1   17   10   37 o   11.440   0.9015  140.218   19.367  146.134   23.982  129.125   32.838   11.899   1.0077   10.982   1.4951 0.9172277 1.802991 
1 1 1   17   10   38 o   7.4962   1.1842   59.228   16.892   45.398   20.964   84.826   28.521   6.3287   1.6421   8.6638   1.7067 -2.335111 2.368413 
1 1 1   17   10   39 o   11.059   0.7325  130.041   15.857  107.760   23.414  148.919   21.552   10.110   1.1580   12.009   0.8973 -1.899145 1.464977 
1 1 1   17   10   40 o   7.3591   0.9014   59.201   13.003   59.441   18.578   58.970   18.205   7.3131   1.3187   7.4050   1.2292 -0.9184647E-01 1.802744 
1 1 1   17   10   41 o   4.9743   1.0833   27.990   12.272   18.177   16.975   38.735   17.761   4.2051   1.5420   5.7435   1.5218 -1.538406 2.166505 
1 1 1   17   10   42 o   4.9555   1.1310   29.007   12.676   27.619   16.807   30.838   19.304   4.8419   1.5415   5.0692   1.6554 -0.2272773 2.261982 
1 1 1   17   10   43 o   5.3210   1.0728   35.433   12.756   46.789   17.063   21.047   19.204   6.2905   1.3930   4.3515   1.6318 1.938993 2.145502 
1 1 1   17   10   44 o   3.4034   0.9967   5.0591   11.648  -5.7724   15.770   18.063   17.279   2.7595   1.2645   4.0473   1.5410 -1.287802 1.993340 
1 1 1   17   11    0 o   36.412   0.8093  1327.73   58.936  1327.73   58.936   0.0000   0.0000   36.412   0.8093  ?   ?       ?      ? 
1 1 1   17   11    1 o   13.747   0.7995  189.236   21.982  189.236   21.982   0.0000   0.0000   13.747   0.7995  ?   ?       ?      ? 
1 1 1   17   11    2 o   40.872   0.8675  1677.70   70.848  1732.25   99.199  1620.90  101.221   41.555   1.1936   40.190   1.2593 1.364826 1.735066 
1 1 1   17   11    3 o   15.599   0.7651  243.984   23.866  243.237   34.012  244.709   33.499   15.575   1.0919   15.623   1.0721 -0.4780579E-01 1.530217 
1 1 1   17   11    4 o   32.286   0.7945  1046.10   51.272  1075.59   72.002  1015.75   73.029   32.750   1.0993   31.822   1.1475 0.9281445 1.589057 
1 1 1   17   11    5 o   41.664   0.8853  1744.48   73.663  1849.88  104.003  1638.39  104.348   42.933   1.2112   40.395   1.2916 2.538540 1.770688 
1 1 1   17   11    6 o   39.381   0.8658  1556.85   68.180  1560.03   95.640  1553.57   97.222   39.424   1.2130   39.339   1.2357 0.8449936E-01 1.731547 
1 1 1   17   11    7 o   48.215   0.9596  2336.37   92.505  2386.66  130.307  2285.27  131.343   48.741   1.3367   47.688   1.3771 1.053143 1.919169 
1 1 1   17   11    8 o   53.863   0.7174  2909.51   77.257  2819.58  109.064  3000.08  109.454   53.025   1.0284   54.700   1.0005 -1.675037 1.434785 
1 1 1   17   11    9 o   48.213   0.6721  2331.42   64.768  2239.41   91.490  2423.84   91.701   47.257   0.9680   49.169   0.9325 -1.912346 1.344108 
1 1 1   17   11   10 o   44.489   0.6441  1985.74   57.278  1902.01   80.917  2069.84   81.089   43.546   0.9291   45.432   0.8924 -1.885880 1.288275 
1 1 1   17   11   11 o   24.966   0.5418  624.964   27.042  645.159   38.170  604.615   38.317   25.372   0.7522   24.560   0.7801 0.8121948 1.083661 
1 1 1   17   11   12 o   33.870   0.5765  1150.25   39.052  1162.06   55.307  1138.51   55.148   34.043   0.8123   33.696   0.8183 0.3473816 1.153040 
1 1 1   17   11   13 o   48.093   0.6736  2322.62   64.776  2265.88   91.661  2379.22   91.553   47.504   0.9648   48.682   0.9403 -1.178513 1.347210 
1 1 1   17   11   14 o   26.727   0.5509  716.592   29.433  688.239   41.501  745.286   41.749   26.194   0.7922   27.261   0.7657 -1.066715 1.101785 
1 1 1   17   11   15 o   9.3342   0.7485   88.036   13.895   98.195   19.579   77.727   19.723   9.8826   0.9906   8.7858   1.1225 1.096839 1.497060 
1 1 1   17   11   16 o   11.081   0.6770  123.493   14.999  122.065   21.389  124.875   21.039   11.017   0.9707   11.145   0.9439 -0.1278000 1.353947 
1 1 1   17   11   17 f   20.212   0.5527  409.966   22.331  393.768   31.248  426.874   31.926   19.803   0.7889   20.621   0.7741 -0.8172417 1.105315 
1 1 1   17   11   18 o   28.783   0.5579  831.988   32.111  843.574   45.300  820.286   45.525   28.985   0.7814   28.580   0.7964 0.4051533 1.115777 
1 1 1   17   11   19 o   22.137   0.5460  492.180   24.153  515.753   34.225  468.792   34.089   22.667   0.7550   21.607   0.7889 1.060350 1.091908 
1 1 1   17   11   20 o   12.166   0.6375  149.030   15.502  144.295   22.042  153.665   21.805   11.973   0.9205   12.359   0.8821 -0.3858929 1.274929 
1 1 1   17   11   21 o   14.590   0.5931  213.954   17.296  204.508   24.118  223.956   24.817   14.258   0.8458   14.922   0.8316 -0.6640272 1.186107 
1 1 1   17   11   22 o   24.407   0.5496  598.472   26.826  592.917   37.797  604.112   38.081   24.293   0.7779   24.522   0.7765 -0.2284832 1.099142 
1 1 1   17   11   23 o   10.529   0.7176  111.941   15.090  104.391   21.195  119.701   21.487   10.166   1.0425   10.892   0.9864 -0.7256613 1.435201 
1 1 1   17   11   24 o   6.3356   0.9667   42.369   12.637   67.217   18.118   18.830   17.634   8.1477   1.1118   4.5236   1.5817 3.624054 1.933396 
1 1 1   17   11   25 o   6.6097   0.9912   47.139   13.472   74.565   19.019   19.518   19.086   8.5788   1.1085   4.6406   1.6436 3.938179 1.982451 
1 1 1   17   11   26 o   12.060   0.6901  147.786   16.549  133.085   23.805  161.534   23.021   11.468   1.0379   12.652   0.9098 -1.183659 1.380189 
1 1 1   17   11   27 o   9.3325   0.8118   87.732   15.093   96.954   22.559   80.261   20.306   9.7722   1.1543   8.8927   1.1417 0.8795300 1.623536 
1 1 1   17   11   28 o   4.2589   1.2230   5.0788   17.380 -14.0519   26.313   19.884   23.148   3.6537   1.6585   4.8642   1.7979 -1.210494 2.446008 
1 1 1   17   11   29 f   7.1251   1.3646   54.524   20.153   67.378   29.236   42.886   27.818   7.8772   1.8816   6.3730   1.9768 1.504179 2.729127 
1 1 1   17   11   30 o   24.789   0.7963  625.477   39.422  582.491   55.365  669.686   56.146   23.913   1.1576   25.666   1.0938 -1.752602 1.592623 
1 1 1   17   11   31 o   5.1397   1.5858   27.559   17.930   0.0000   0.0000   27.559   17.930  ?   ?    5.1397   1.5858      ?      ? 
1 1 1   17   11   32 o   4.2624   1.6080   14.484   18.706   0.0000   0.0000   14.484   18.706  ?   ?    4.2624   1.6080      ?      ? 
1 1 1   17   11   33 o   2.6862   1.2599 -16.6379   17.100   0.0000   0.0000 -16.6379   17.100  ?   ?    2.6862   1.2599      ?      ? 
1 1 1   17   11   34 o   5.5334   1.2781   27.875   15.308   46.859   28.261   19.992   18.211   6.5053   1.9883   4.5615   1.6066 1.943819 2.556233 
1 1 1   17   11   35 o   7.1429   1.2115   51.310   16.216   75.623   29.343   40.619   19.457   8.2145   1.8326   6.0713   1.5853 2.143253 2.423098 
1 1 1   17   11   36 o   7.0542   1.2118   53.909   16.802   43.021   21.679   70.288   26.590   6.1944   1.6989   7.9139   1.7284 -1.719467 2.423538 
1 1 1   17   11   37 o   9.9900   1.0390  111.709   18.736  120.400   23.310   95.842   31.494   10.769   1.0823   9.2115   1.7739 1.557130 2.077998 
1 1 1   17   11   38 o   3.7357   1.0404  -0.2281   14.397   24.454   18.417 -39.0126   23.086   4.7945   1.6185   2.6770   1.3077 2.117432 2.080772 
1 1 1   17   11   39 o   3.7760   1.0703   9.6363   12.267   12.177   18.193   7.5184   16.611   3.9605   1.5609   3.5915   1.4649 0.3689299 2.140616 
1 1 1   17   11   40 o   3.1401   0.9654   0.1512   11.377  -3.4797   16.121   3.7541   16.059   2.9746   1.3284   3.3056   1.4012 -0.3310578 1.930793 
1 1 1   17   11   41 o   8.1777   0.8379   72.619   13.658   66.051   19.263   79.258   19.367   7.7757   1.2387   8.5796   1.1287 -0.8038082 1.675759 
1 1 1   17   11   42 o   6.0979   1.0402   43.169   13.134   24.865   17.576   66.316   19.766   4.6096   1.5810   7.5862   1.3523 -2.976579 2.080438 
1 1 1   17   11   43 o   5.3815   1.0874   36.697   12.791   45.439   17.059   25.472   19.332   6.1580   1.4149   4.6050   1.6517 1.552981 2.174829 
1 1 1   17   12    0 o   27.738   0.7431  770.420   41.224  770.420   41.224   0.0000   0.0000   27.738   0.7431  ?   ?       ?      ? 
1 1 1   17   12    1 o   60.271   1.0788  3642.75  130.040  3642.75  130.040   0.0000   0.0000   60.271   1.0788  ?   ?       ?      ? 
1 1 1   17   12    2 o   51.515   0.9858  2668.17  101.503  2739.89  142.361  2594.01  144.763   52.225   1.3630   50.805   1.4247 1.420059 1.971646 
1 1 1   17   12    3 o   58.790   1.0776  3479.65  126.582  3610.45  177.730  3344.99  180.328   59.922   1.4830   57.659   1.5638 2.262665 2.155149 
1 1 1   17   12    4 o   19.357   0.7508  375.692   29.062  381.052   41.498  370.533   40.712   19.492   1.0645   19.222   1.0590 0.2706604 1.501537 
1 1 1   17   12    5 o   49.699   0.9683  2482.59   96.227  2525.40  135.374  2438.87  136.807   50.136   1.3501   49.263   1.3885 0.8730431 1.936688 
1 1 1   17   12    6 f   72.544   1.2595  5306.62  182.722  5221.12  257.688  5393.09  259.134   71.953   1.7907   73.135   1.7716 -1.181877 2.518945 
1 1 1   17   12    7 o   20.378   0.7853  417.584   31.936  442.785   44.766  391.463   45.574   21.008   1.0654   19.748   1.1539 1.260530 1.570554 
1 1 1   17   12    8 o   13.551   0.5839  184.003   15.817  182.782   21.992  185.311   22.766   13.505   0.8142   13.597   0.8372 -0.9225368E-01 1.167822 
1 1 1   17   12    9 o   10.543   0.6631  111.596   13.911  112.281   18.778  110.764   20.710   10.581   0.8874   10.505   0.9857 0.7533932E-01 1.326262 
1 1 1   17   12   10 o   17.350   0.5481  300.611   18.974  274.029   26.027  330.759   27.718   16.534   0.7871   18.166   0.7629 -1.632318 1.096158 
1 1 1   17   12   11 o   9.3852   0.7612   90.535   13.870  113.572   19.417   66.535   19.818   10.639   0.9126   8.1319   1.2186 2.506742 1.522397 
1 1 1   17   12   12 o   11.991   0.6466  144.339   15.506  143.006   21.983  145.658   21.876   11.936   0.9209   12.046   0.9080 -0.1107979 1.293233 
1 1 1   17   12   13 o   22.635   0.5404  513.833   24.462  527.439   34.750  500.468   34.441   22.933   0.7576   22.338   0.7709 0.5951729 1.080886 
1 1 1   17   12   14 o   20.604   0.5466  426.309   22.479  394.255   31.677  458.827   31.905   19.821   0.7991   21.387   0.7459 -1.566511 1.093125 
1 1 1   17   12   15 f   30.287   0.5602  920.932   33.923  896.962   47.966  944.919   47.982   29.892   0.8023   30.683   0.7819 -0.7916546 1.120301 
1 1 1   17   12   16 o   11.936   0.6428  143.336   15.334  140.067   21.934  146.460   21.446   11.802   0.9293   12.071   0.8883 -0.2692270 1.285544 
1 1 1   17   12   17 o   28.971   0.5577  842.822   32.306  817.587   45.503  868.471   45.875   28.533   0.7974   29.410   0.7799 -0.8772011 1.115387 
1 1 1   17   12   18 o   19.647   0.5498  387.583   21.588  369.991   30.393  405.498   30.669   19.195   0.7917   20.098   0.7630 -0.9029293 1.099502 
1 1 1   17   12   19 o   25.664   0.5511  661.757   28.281  646.512   39.996  677.000   39.993   25.367   0.7883   25.961   0.7702 -0.5939732 1.102162 
1 1 1   17   12   20 o   16.526   0.5734  274.509   18.949  267.836   26.474  281.518   27.133   16.321   0.8111   16.732   0.8108 -0.4116993 1.146848 
1 1 1   17   12   21 o   22.221   0.5492  496.090   24.407  501.696   34.581  490.526   34.452   22.347   0.7737   22.096   0.7796 0.2509441 1.098397 
1 1 1   17   12   22 o   32.500   0.5794  1062.29   37.656  1078.85   53.646  1046.20   52.869   32.750   0.8190   32.250   0.8197 0.4994926 1.158736 
1 1 1   17   12   23 o   9.9547   0.7565  100.183   15.010  100.950   22.196   99.537   20.374   9.9853   1.1114   9.9242   1.0265 0.6112671E-01 1.512934 
1 1 1   17   12   24 o   7.8576   1.0671   56.427   15.849  100.933   27.902   35.225   19.258   9.9442   1.4029   5.7711   1.6084 4.173141 2.134269 
1 1 1   17   12   25 o   5.2364   1.2201   27.188   14.356   25.743   24.703   27.925   17.640   5.2836   1.8700   5.1892   1.5675 0.9446764E-01 2.440120 
1 1 1   17   12   26 o   25.212   0.6887  653.356   32.495  610.472   56.020  675.102   39.892   24.528   1.1420   25.896   0.7702 -1.368362 1.377447 
1 1 1   17   12   27 o   11.007   0.8719  121.989   17.955  127.075   31.832  119.616   21.744   11.141   1.4286   10.874   0.9999 0.2671022 1.743779 
1 1 1   17   12   28 o   6.2801   1.3408   39.790   18.670   57.048   28.157   26.249   24.941   7.2537   1.9133   5.3064   1.8789 1.947323 2.681614 
1 1 1   17   12   29 o   34.134   0.8418  1187.40   57.456  1156.75   81.218  1218.10   81.293   33.685   1.2055   34.583   1.1753 -0.8980751 1.683669 
1 1 1   17   12   30 o   9.3573   0.9412   88.537   17.138   84.234   21.635   95.786   28.080   9.0810   1.1912   9.6335   1.4574 -0.5525389 1.882303 
1 1 1   17   12   31 o   9.9839   0.9265  101.952   17.428  103.875   30.283  101.000   21.310   10.009   1.5128   9.9585   1.0700 0.5066586E-01 1.852911 
1 1 1   17   12   32 o   4.8597   1.2098   15.806   14.742   40.044   25.580   3.7512   18.039   6.1137   1.8955   3.6058   1.5040 2.507832 2.419641 
1 1 1   17   12   33 o   4.4576   1.6254   17.805   18.821   0.0000   0.0000   17.805   18.821  ?   ?    4.4576   1.6254      ?      ? 
1 1 1   17   12   34 o   7.3010   1.1573   59.811   16.017   50.848   27.794   64.266   19.597   6.7312   1.9512   7.8707   1.2450 -1.139545 2.314552 
1 1 1   17   12   35 o   7.9365   1.1357   70.773   16.794   60.962   28.416   76.039   20.819   7.3210   1.9178   8.5520   1.2172 -1.231049 2.271478 
1 1 1   17   12   36 o   10.884   0.8901  126.326   18.518  132.045   23.387  116.713   30.321   11.303   1.0346   10.464   1.4488 0.8385258 1.780227 
1 1 1   17   12   37 o   5.1712   1.2574   24.226   15.634   13.441   19.427   44.044   26.335   4.1492   1.6196   6.1932   1.9237 -2.044014 2.514715 
1 1 1   17   12   38 o   6.5886   1.1684   46.632   15.500   31.434   19.812   70.615   24.887   5.2935   1.6723   7.8837   1.6322 -2.590201 2.336793 
1 1 1   17   12   39 o   4.1808   1.1198   15.994   12.868   19.360   18.847   13.054   17.613   4.4038   1.6233   3.9577   1.5428 0.4461725 2.239533 
1 1 1   17   12   40 o   9.3783   0.7531   93.608   14.114   88.636   19.710   98.840   20.221   9.1141   1.0813   9.6425   1.0485 -0.5284033 1.506202 
1 1 1   17   12   41 o   5.4393   1.0798   35.021   12.364   28.530   17.228   41.916   17.756   4.9231   1.5599   5.9556   1.4934 -1.032522 2.159542 
1 1 1   17   12   42 o   7.5256   0.9484   66.750   13.537   76.734   18.075   53.999   20.427   8.3976   1.0762   6.6536   1.5618 1.743961 1.896711 
1 1 1   17   12   43 o   4.1536   0.9812   12.773   11.868  -9.7118   16.029   40.059   17.657   2.6479   1.2347   5.6593   1.5254 -3.011341 1.962469 
1 1 1   17   13    0 o   38.000   0.8221  1446.47   62.480  1446.47   62.480   0.0000   0.0000   38.000   0.8221  ?   ?       ?      ? 
1 1 1   17   13    1 o   17.667   0.7392  312.570   26.120  312.570   26.120   0.0000   0.0000   17.667   0.7392  ?   ?       ?      ? 
1 1 1   17   13    2 o   24.213   0.7590  592.674   36.342  692.649   51.293  491.904   51.497   26.286   0.9757   22.140   1.1630 4.145653 1.518037 
1 1 1   17   13    3 o   57.383   1.0620  3317.35  121.687  3491.07  170.770  3138.15  173.443   58.923   1.4491   55.843   1.5530 3.080376 2.124036 
1 1 1   17   13    4 o   29.532   0.7842  879.165   46.054  977.405   64.714  778.355   65.555   31.218   1.0365   27.846   1.1771 3.371361 1.568384 
1 1 1   17   13    5 o   23.324   0.7487  546.899   34.820  594.676   49.214  499.010   49.271   24.349   1.0106   22.298   1.1048 2.050926 1.497313 
1 1 1   17   13    6 o   31.419   0.8006  991.392   50.212  912.253   70.300  1073.81   71.742   30.135   1.1664   32.703   1.0969 -2.568291 1.601138 
1 1 1   17   13    7 o   14.596   0.8485  215.087   24.658  235.059   34.525  194.294   35.228   15.295   1.1286   13.898   1.2674 1.397951 1.697083 
1 1 1   17   13    8 o   32.737   0.5650  1074.38   36.990  1054.46   52.182  1094.49   52.443   32.431   0.8045   33.042   0.7936 -0.6109962 1.130025 
1 1 1   17   13    9 o   12.130   0.6082  147.090   14.531  114.647   19.839  184.638   21.343   10.689   0.9280   13.571   0.7863 -2.882484 1.216374 
1 1 1   17   13   10 o   4.3512   1.0338   17.460   10.547   14.740   13.864   21.197   16.251   4.0386   1.4030   4.6637   1.5187 -0.6250901 2.067606 
1 1 1   17   13   11 o   24.346   0.5380  594.368   26.196  591.219   37.089  597.502   37.003   24.282   0.7637   24.411   0.7579 -0.1291904 1.075977 
1 1 1   17   13   12 o   11.835   0.6407  141.285   15.095  128.047   21.628  153.858   21.078   11.289   0.9579   12.381   0.8512 -1.091754 1.281499 
1 1 1   17   13   13 f   28.055   0.5478  789.770   30.735  801.388   43.579  778.273   43.352   28.261   0.7710   27.850   0.7783 0.4114513 1.095556 
1 1 1   17   13   14 o   23.793   0.5404  568.016   25.711  580.956   36.614  555.426   36.114   24.061   0.7609   23.525   0.7676 0.5353432 1.080765 
1 1 1   17   13   15 o   25.472   0.5449  651.185   27.753  666.679   39.597  636.224   38.911   25.770   0.7683   25.174   0.7728 0.5960636 1.089726 
1 1 1   17   13   16 o   20.303   0.5463  413.915   22.178  424.306   31.363  403.522   31.366   20.559   0.7628   20.047   0.7823 0.5118694 1.092638 
1 1 1   17   13   17 o   3.2798   0.9985  -1.2921   11.755  -0.7099   17.926  -1.7314   15.570   3.4223   1.4664   3.1373   1.3556 0.2849772 1.997003 
1 1 1   17   13   18 o   18.002   0.5717  325.773   20.569  322.405   29.579  328.927   28.621   17.910   0.8258   18.094   0.7909 -0.1840401 1.143431 
1 1 1   17   13   19 o   35.458   0.5935  1264.62   42.087  1285.15   59.781  1244.46   59.263   35.744   0.8362   35.172   0.8425 0.5719948 1.187015 
1 1 1   17   13   20 o   14.861   0.7528  231.511   20.508  200.040   35.893  246.767   24.990   14.053   1.2770   15.670   0.7974 -1.616137 1.505516 
1 1 1   17   13   21 o   17.254   0.7123  305.277   22.963  285.624   39.731  315.134   28.138   16.802   1.1823   17.705   0.7946 -0.9029541 1.424533 
1 1 1   17   13   22 f   5.9686   1.1975   39.028   14.762   27.788   26.250   44.226   17.852   5.4734   1.9287   6.4637   1.4198 -0.9902778 2.394967 
1 1 1   17   13   23 o   17.145   0.6995  294.363   22.546  304.472   39.563  289.501   27.437   17.333   1.1413   16.957   0.8090 0.3752193 1.398943 
1 1 1   17   13   24 o   6.8690   1.1715   46.042   15.077   65.274   27.226   37.535   18.107   7.7977   1.7844   5.9403   1.5183 1.857382 2.342946 
1 1 1   17   13   25 o   5.8550   1.1603   26.388   14.350   64.809   26.571   10.569   17.050   7.7730   1.7512   3.9371   1.5226 3.835885 2.320567 
1 1 1   17   13   26 o   9.9467   0.7830  100.158   15.548  103.279   22.803   97.447   21.256   10.088   1.1302   9.8050   1.0839 0.2832594 1.565954 
1 1 1   17   13   27 o   13.538   0.6481  186.921   17.377  164.568   25.284  206.932   23.922   12.752   0.9914   14.324   0.8350 -1.572287 1.296211 
1 1 1   17   13   28 o   12.166   0.8363  152.370   19.543  156.951   24.667  144.646   32.030   12.447   0.9909   11.885   1.3476 0.5626602 1.672652 
1 1 1   17   13   29 o   4.6122   1.2109   17.267   15.446   25.930   19.525   2.7774   25.251   5.0726   1.6653   4.1517   1.7583 0.9208879 2.421761 
1 1 1   17   13   30 f   5.7012   1.2864   33.090   16.221   29.834   20.693   38.280   26.124   5.3677   1.7105   6.0347   1.9218 -0.6670246 2.572789 
1 1 1   17   13   31 o   4.8338   1.2323   20.133   14.408   26.349   25.627   17.259   17.423   5.3002   1.9016   4.3674   1.5678 0.9328771 2.464601 
1 1 1   17   13   32 o   5.3815   1.2505   23.163   15.598   50.109   27.349   10.174   18.989   6.7457   1.9297   4.0172   1.5910 2.728535 2.501040 
1 1 1   17   13   33 o   3.5877   1.5022   3.7187   18.094   0.0000   0.0000   3.7187   18.094  ?   ?    3.5877   1.5022      ?      ? 
1 1 1   17   13   34 o   6.3712   1.2732   45.146   16.298   43.710   28.813   45.821   19.763   6.2885   2.0200   6.4539   1.5505 -0.1654282 2.546409 
1 1 1   17   13   35 o   21.905   0.7108  507.913   28.879  454.367   49.839  534.977   35.433   20.882   1.1934   22.928   0.7727 -2.046902 1.421690 
1 1 1   17   13   36 o   10.578   0.9219  118.211   18.446  118.505   22.748  117.647   31.521   10.690   1.0640   10.466   1.5059 0.2241907 1.843840 
1 1 1   17   13   37 o   3.4638   1.0843  -4.6804   14.589 -10.1963   18.756   3.7694   23.215   3.0160   1.3809   3.9116   1.6722 -0.8956430 2.168648 
1 1 1   17   13   38 o   11.975   0.8502  157.760   19.216  173.716   24.406  131.737   31.169   12.936   0.9434   11.015   1.4148 1.920720 1.700483 
1 1 1   17   13   39 o   10.367   0.7399  114.814   15.172   98.659   21.810  129.964   21.121   9.6027   1.1356   11.132   0.9487 -1.529138 1.479733 
1 1 1   17   13   40 o   3.6233   1.0334   9.0102   11.685   4.0901   16.490   13.972   16.560   3.3408   1.4182   3.9058   1.5034 -0.5650170 2.066734 
1 1 1   17   13   41 o   3.0614   0.9431   0.6508   10.882   3.9943   15.595  -2.5213   15.190   3.2325   1.3759   2.8903   1.2902 0.3422446 1.886199 
1 1 1   17   13   42 o   6.4312   1.0275   49.812   12.870   50.994   17.425   48.392   19.092   6.5784   1.3690   6.2841   1.5328 0.2943559 2.055095 
1 1 1   17   14    0 o   9.0929   0.9532   82.892   17.335   82.892   17.335   0.0000   0.0000   9.0929   0.9532  ?   ?       ?      ? 
1 1 1   17   14    1 o   36.057   0.8030  1302.60   57.905  1302.60   57.905   0.0000   0.0000   36.057   0.8030  ?   ?       ?      ? 
1 1 1   17   14    2 o   34.503   0.8076  1198.14   55.593  1260.90   77.441  1131.40   79.854   35.443   1.0925   33.562   1.1897 1.881069 1.615169 
1 1 1   17   14    3 o   22.632   0.7429  514.833   33.575  542.151   47.179  486.802   47.792   23.244   1.0149   22.020   1.0852 1.223885 1.485806 
1 1 1   17   14    4 o   71.962   1.2539  5241.10  180.333  5424.66  253.724  5053.71  256.356   73.255   1.7318   70.669   1.8138 2.585876 2.507770 
1 1 1   17   14    5 o   38.112   0.8544  1466.52   64.775  1632.92   91.298  1297.87   91.915   40.311   1.1324   35.914   1.2797 4.397011 1.708789 
1 1 1   17   14    6 o   38.462   0.8545  1487.65   65.660  1398.07   92.068  1580.36   93.668   37.279   1.2348   39.645   1.1813 -2.365929 1.708921 
1 1 1   17   14    7 o   39.548   0.7403  1564.16   55.143  1591.44   96.095  1550.76   67.333   39.775   1.2080   39.321   0.8562 0.4537659 1.480640 
1 1 1   17   14    8 o   5.7254   0.9892   34.231   11.195   32.770   15.127   36.000   16.646   5.5919   1.3646   5.8589   1.4325 -0.2670226 1.978429 
1 1 1   17   14    9 o   17.224   0.5392  297.408   18.551  278.037   25.986  317.538   26.491   16.651   0.7803   17.797   0.7442 -1.145784 1.078317 
1 1 1   17   14   10 o   25.821   0.5404  668.678   27.901  689.891   39.610  647.789   39.306   26.228   0.7551   25.414   0.7733 0.8146744 1.080838 
1 1 1   17   14   11 o   19.472   0.5394  380.366   21.008  378.274   29.612  382.487   29.809   19.419   0.7625   19.526   0.7633 -0.1077595 1.078880 
1 1 1   17   14   12 o   21.365   0.5342  458.042   22.823  451.310   32.330  464.729   32.224   21.208   0.7622   21.522   0.7486 -0.3142967 1.068359 
1 1 1   17   14   13 f   40.095   0.6163  1614.97   49.414  1655.71   70.285  1575.15   69.484   40.596   0.8657   39.593   0.8775 1.002426 1.232621 
1 1 1   17   14   14 f   13.441   0.6060  181.157   16.270  189.110   23.753  174.128   22.332   13.717   0.8658   13.164   0.8482 0.5532627 1.212040 
1 1 1   17   14   15 o   18.529   0.5559  344.801   20.589  342.584   29.594  346.879   28.662   18.470   0.8012   18.588   0.7710 -0.1183357 1.111871 
1 1 1   17   14   16 o   34.909   0.7081  1219.00   46.788  1251.02   80.861  1202.88   57.367   35.214   1.1481   34.603   0.8289 0.6114006 1.416102 
1 1 1   17   14   17 o   23.406   0.6713  554.486   29.496  543.065   51.224  560.151   36.078   23.197   1.1041   23.615   0.7639 -0.4183769 1.342594 
1 1 1   17   14   18 o   15.262   0.7246  238.350   20.485  225.873   36.151  244.251   24.861   14.938   1.2101   15.587   0.7975 -0.6494265 1.449231 
1 1 1   17   14   19 o   12.094   0.7863  145.473   17.962  154.411   31.416  141.133   21.893   12.347   1.2722   11.840   0.9245 0.5074940 1.572639 
1 1 1   17   14   20 o   4.5590   1.1941   16.257   13.606   19.134   24.516   14.977   16.356   4.9255   1.8443   4.1925   1.5172 0.7330093 2.388232 
1 1 1   17   14   21 o   18.116   0.6911  333.201   23.441  325.900   40.892  336.774   28.608   17.937   1.1399   18.296   0.7818 -0.3589783 1.382258 
1 1 1   17   14   22 o   13.366   0.6324  180.102   16.900  180.592   24.252  179.639   23.562   13.382   0.9062   13.350   0.8825 0.3245926E-01 1.264874 
1 1 1   17   14   23 o   15.437   0.6034  239.900   18.617  248.885   26.887  231.625   25.803   15.714   0.8555   15.160   0.8510 0.5540314 1.206727 
1 1 1   17   14   24 o   4.1297   1.0643   10.074   12.562   26.404   18.247  -4.6390   17.320   5.0885   1.6046   3.1708   1.3985 1.917691 2.128544 
1 1 1   17   14   25 o   8.1602   0.9150   70.079   14.278   56.778   20.731   82.080   19.692   7.3224   1.4667   8.9980   1.0942 -1.675621 1.829923 
1 1 1   17   14   26 o   18.978   0.5741  362.828   21.783  376.928   31.169  349.367   30.454   19.339   0.8058   18.617   0.8179 0.7226257 1.148215 
1 1 1   17   14   27 o   13.112   0.8255  180.563   20.584  196.422   26.142  154.688   33.393   13.934   0.9380   12.289   1.3587 1.645766 1.651034 
1 1 1   17   14   28 o   7.3710   1.1740   60.912   17.008   72.574   21.667   42.191   27.453   8.4236   1.2861   6.3183   1.9644 2.105270 2.347998 
1 1 1   17   14   29 o   17.533   0.7268  310.467   24.583  305.064   30.814  319.926   40.771   17.360   0.8875   17.706   1.1514 -0.3450775 1.453693 
1 1 1   17   14   30 f   17.431   0.7584  312.436   24.215  302.322   43.770  316.896   29.069   17.158   1.2755   17.703   0.8210 -0.5448723 1.516862 
1 1 1   17   14   31 o   12.521   0.7919  155.008   19.115  180.434   32.505  141.566   23.634   13.252   1.2264   11.791   1.0022 1.461463 1.583809 
1 1 1   17   14   32 o   18.544   0.6949  346.923   24.555  364.608   42.035  337.762   30.254   18.845   1.1153   18.244   0.8291 0.6005764 1.389740 
1 1 1   17   14   33 o   3.7247   1.1420   0.2783   14.502   1.0537   26.734  -0.0450   17.262   4.1233   1.7790   3.3261   1.4323 0.7971573 2.283965 
1 1 1   17   14   34 o   14.639   0.7424  217.584   20.457  230.225   35.935  211.522   24.883   14.880   1.2075   14.398   0.8641 0.4819241 1.484878 
1 1 1   17   14   35 o   12.630   0.7783  155.438   18.966  207.650   32.494  128.458   23.358   14.117   1.1508   11.142   1.0482 2.975355 1.556653 
1 1 1   17   14   36 o   3.9651   1.1345   7.2062   14.997   19.642   19.410 -11.2136   23.623   4.5191   1.6502   3.4112   1.5572 1.107911 2.268919 
1 1 1   17   14   37 o   8.5314   1.0360   75.993   16.873   63.942   21.039   97.717   28.248   7.5895   1.4388   9.4733   1.4909 -1.883880 2.071907 
1 1 1   17   14   38 o   4.8811   1.2425   25.727   15.567   29.824   19.797   19.091   25.197   5.1228   1.6766   4.6395   1.8342 0.4832397 2.485050 
1 1 1   17   14   39 o   4.7784   1.0800   24.380   12.544   39.475   18.233   10.813   17.285   5.7918   1.5454   3.7650   1.5091 2.026709 2.159977 
1 1 1   17   14   40 o   7.1557   0.9352   57.854   13.014   48.766   18.332   67.086   18.476   6.4604   1.4539   7.8511   1.1767 -1.390726 1.870438 
1 1 1   17   14   41 o   4.3530   1.0960   21.099   12.051   16.587   16.254   26.606   17.958   3.9919   1.5004   4.7142   1.5981 -0.7222760 2.192081 
1 1 1   17   14   42 o   6.4681   1.2524   48.575   15.038   39.961   17.379   74.246   30.001   5.6713   1.5066   7.2649   2.0011 -1.593631 2.504839 
1 1 1   17   15    0 f   32.604   1.0985  1067.84   71.633  1067.84   71.633   0.0000   0.0000   32.604   1.0985  ?   ?       ?      ? 
1 1 1   17   15    1 o   5.4079   1.7010   29.226   20.517   29.226   20.517   0.0000   0.0000   5.4079   1.7010  ?   ?       ?      ? 
1 1 1   17   15    2 o   32.543   0.7959  1068.22   51.602  1153.65   72.092  978.465   73.895   33.891   1.0636   31.195   1.1844 2.695593 1.591852 
1 1 1   17   15    3 o   24.997   0.7380  627.413   36.888  611.391   51.802  643.894   52.540   24.673   1.0498   25.321   1.0375 -0.6486073 1.475953 
1 1 1   17   15    4 o   16.916   0.7526  288.050   25.301  329.631   36.155  248.145   35.418   18.119   0.9977   15.712   1.1271 2.407016 1.505240 
1 1 1   17   15    5 o   19.580   0.7432  385.134   29.104  386.108   41.296  384.174   41.023   19.604   1.0532   19.555   1.0489 0.4877663E-01 1.486436 
1 1 1   17   15    6 o   49.125   0.8276  2426.47   76.562  2431.70  132.938  2423.88   93.653   49.115   1.3533   49.135   0.9530 -0.1973724E-01 1.655211 
1 1 1   17   15    7 o   34.958   0.7052  1225.94   46.320  1232.78   80.861  1222.60   56.511   35.003   1.1551   34.913   0.8093 0.9007645E-01 1.410387 
1 1 1   17   15    8 o   39.419   0.6032  1559.95   47.535  1513.13   67.272  1606.63   67.177   38.826   0.8663   40.012   0.8394 -1.186169 1.206307 
1 1 1   17   15    9 o   28.415   0.5501  811.089   31.210  758.242   44.211  863.589   44.065   27.488   0.8042   29.342   0.7509 -1.854000 1.100236 
1 1 1   17   15   10 o   22.406   0.5436  504.774   24.306  481.179   34.983  526.794   33.795   21.896   0.7989   22.916   0.7374 -1.020533 1.087147 
1 1 1   17   15   11 o   16.923   0.5640  286.918   19.066  307.910   27.614  267.795   26.356   17.514   0.7883   16.332   0.8069 1.182146 1.128053 
1 1 1   17   15   12 f   12.833   0.7593  174.751   17.841  142.236   30.712  191.311   21.918   11.862   1.2945   13.803   0.7939 -1.941249 1.518612 
1 1 1   17   15   13 o   24.062   0.6578  580.132   29.800  588.996   51.931  575.780   36.388   24.175   1.0740   23.949   0.7597 0.2265549 1.315569 
1 1 1   17   15   14 o   11.769   0.7874  146.561   17.073  120.394   29.146  160.232   21.066   10.909   1.3359   12.629   0.8340 -1.720789 1.574870 
1 1 1   17   15   15 o   17.630   0.7967  313.871   28.062  323.608   39.203  303.640   40.185   17.915   1.0941   17.345   1.1584 0.5700760 1.593405 
1 1 1   17   15   16 o   23.233   0.6548  541.181   28.764  550.132   49.712  536.676   35.268   23.352   1.0644   23.114   0.7629 0.2383366 1.309556 
1 1 1   17   15   17 o   7.5638   1.0812   63.271   14.839   49.351   26.320   69.758   17.967   6.8162   1.8729   8.3113   1.0809 -1.495078 2.162449 
1 1 1   17   15   18 o   18.775   0.6975  356.665   24.684  359.718   30.300  350.642   42.561   18.919   0.8008   18.631   1.1422 0.2881813 1.394961 
1 1 1   17   15   19 o   16.116   0.5794  261.155   18.646  261.735   27.149  260.638   25.654   16.130   0.8415   16.102   0.7966 0.2890587E-01 1.158796 
1 1 1   17   15   20 o   20.790   0.5504  434.499   22.875  453.544   32.818  416.502   31.902   21.233   0.7728   20.346   0.7840 0.8873100 1.100842 
1 1 1   17   15   21 o   34.784   0.5899  1218.81   41.027  1202.09   58.343  1235.17   57.704   34.545   0.8445   35.023   0.8238 -0.4782677 1.179727 
1 1 1   17   15   22 o   17.227   0.5777  299.291   19.859  292.902   28.894  305.010   27.340   17.048   0.8474   17.407   0.7853 -0.3582935 1.155367 
1 1 1   17   15   23 o   15.598   0.6017  244.930   18.758  253.899   27.153  236.743   25.944   15.870   0.8555   15.326   0.8464 0.5442362 1.203444 
1 1 1   17   15   24 o   12.928   0.6554  168.994   16.903  165.252   24.631  172.324   23.239   12.787   0.9631   13.068   0.8892 -0.2808886 1.310791 
1 1 1   17   15   25 o   23.917   0.5604  576.028   26.802  591.941   38.367  560.863   37.455   24.240   0.7914   23.594   0.7937 0.6454144 1.120870 
1 1 1   17   15   26 f   10.527   0.7447  112.077   15.655  119.731   22.895  105.356   21.454   10.864   1.0537   10.191   1.0526 0.6728516 1.489401 
1 1 1   17   15   27 o   11.665   0.8317  136.357   18.773  130.051   23.491  147.503   31.229   11.322   1.0374   12.009   1.3003 -0.6867971 1.663397 
1 1 1   17   15   28 o   8.8854   0.9968   79.498   17.219   73.929   21.625   89.146   28.464   8.4940   1.2729   9.2769   1.5342 -0.7829132 1.993500 
1 1 1   17   15   29 o   7.3115   1.1572   62.594   17.139   83.593   22.000   30.173   27.336   9.0357   1.2174   5.5872   1.9683 3.448511 2.314364 
1 1 1   17   15   30 o   5.3010   1.3142   25.034   15.870   34.829   29.964   21.214   18.710   5.9070   2.0620   4.6950   1.6300 1.211979 2.628452 
1 1 1   17   15   31 o   4.1341   1.1390   11.221   14.217  -6.6048   24.432   20.346   17.481   3.6991   1.6448   4.5692   1.5761 -0.8701444 2.278033 
1 1 1   17   15   32 o   16.121   0.7380  270.016   22.363  256.059   38.303  277.234   27.545   15.728   1.2177   16.515   0.8340 -0.7870436 1.475903 
1 1 1   17   15   33 o   4.8306   1.2263   22.836   15.235   9.0217   27.279   29.097   18.366   4.4628   1.8544   5.1983   1.6052 -0.7354660 2.452644 
1 1 1   17   15   34 f   11.451   0.8058  126.958   17.662  170.794   30.986  105.861   21.496   12.786   1.2117   10.116   1.0624 2.669519 1.611538 
1 1 1   17   15   35 o   7.0562   1.1752   56.614   15.733   53.927   26.938   58.005   19.382   6.8245   1.9023   7.2879   1.3803 -0.4633775 2.350333 
1 1 1   17   15   36 o   23.128   0.8037  560.818   37.169  566.791   53.139  555.095   52.010   23.242   1.1432   23.013   1.1300 0.2286663 1.607406 
1 1 1   17   15   37 o   4.7053   1.2056   20.809   14.549   13.258   18.678   32.459   23.200   4.0474   1.5858   5.3632   1.8165 -1.315766 2.411300 
1 1 1   17   15   38 o   7.6856   1.1031   74.759   16.179   95.183   20.760   43.165   25.820   9.4468   1.0988   5.9245   1.9131 3.522278 2.206217 
1 1 1   17   15   39 o   8.9696   0.9653   86.678   16.954   76.379   21.477  103.713   27.621   8.3340   1.2885   9.6053   1.4378 -1.271244 1.930668 
1 1 1   17   15   40 o   3.0769   0.9936  -8.5495   12.739 -14.6685   15.559   3.8992   22.192   2.4807   1.1751   3.6731   1.6025 -1.192452 1.987226 
1 1 1   17   15   41 o   10.473   0.9460  123.117   17.663  120.290   20.772  130.499   33.566   10.564   0.9832   10.382   1.6166 0.1818180 1.892082 
1 1 1   17   16    0 o   41.370   0.8556  1716.70   70.794  1716.70   70.794   0.0000   0.0000   41.370   0.8556  ?   ?       ?      ? 
1 1 1   17   16    1 o   26.217   1.0396  690.500   54.513  690.500   54.513   0.0000   0.0000   26.217   1.0396  ?   ?       ?      ? 
1 1 1   17   16    2 o   9.7242   0.8877   95.026   17.243   98.720   25.172   91.761   23.669   9.9011   1.2712   9.5474   1.2396 0.3537455 1.775487 
1 1 1   17   16    3 o   35.828   0.8195  1293.47   58.626  1352.45   81.956  1231.66   83.897   36.673   1.1174   34.983   1.1991 1.690750 1.639037 
1 1 1   17   16    4 o   28.656   0.7805  827.428   44.547  919.958   63.325  736.780   62.678   30.254   1.0466   27.059   1.1582 3.194441 1.560975 
1 1 1   17   16    5 o   12.136   0.7572  141.520   16.456  163.008   32.251  133.955   19.135   12.717   1.2680   11.554   0.8280 1.162922 1.514396 
1 1 1   17   16    6 o   21.041   0.6668  445.243   25.876  443.515   46.652  446.011   31.098   20.992   1.1112   21.089   0.7373 -0.9667778E-01 1.333516 
1 1 1   17   16    7 o   27.383   0.7557  752.213   41.385   0.0000   0.0000  752.213   41.385  ?   ?    27.383   0.7557      ?      ? 
1 1 1   17   16    8 o   40.589   0.8594  1654.47   69.763   0.0000   0.0000  1654.47   69.763  ?   ?    40.589   0.8594      ?      ? 
1 1 1   17   16    9 o   32.750   0.6903  1074.55   42.647  1091.32   74.042  1066.23   52.171   32.909   1.1249   32.590   0.8004 0.3192787 1.380633 
1 1 1   17   16   10 o   22.915   0.6446  521.527   27.900  547.185   48.686  508.981   34.045   23.311   1.0443   22.519   0.7559 0.7912807 1.289148 
1 1 1   17   16   11 o   39.631   0.7518  1588.62   56.001  1564.56   97.142  1600.60   68.536   39.354   1.2342   39.909   0.8587 -0.5551987 1.503528 
1 1 1   17   16   12 o   24.265   0.6731  604.795   30.375  557.451   52.812  628.200   37.132   23.512   1.1231   25.018   0.7421 -1.506021 1.346108 
1 1 1   17   16   13 o   25.503   0.7733  656.071   39.415  676.512   55.313  634.984   56.180   25.912   1.0673   25.095   1.1194 0.8173122 1.546670 
1 1 1   17   16   14 o   14.038   0.7385  197.875   19.672  196.253   24.212  201.025   33.742   13.971   0.8665   14.105   1.1961 -0.1342335 1.476992 
1 1 1   17   16   15 o   16.535   0.5657  274.736   18.687  276.638   27.095  273.012   25.807   16.588   0.8167   16.482   0.7829 0.1054821 1.131330 
1 1 1   17   16   16 o   10.633   0.9039  121.622   17.532  135.048   21.606   95.738   30.000   11.579   0.9330   9.6876   1.5483 1.891184 1.807730 
1 1 1   17   16   17 o   7.9522   1.0822   67.018   15.949   70.182   19.740   61.069   27.064   8.3324   1.1846   7.5720   1.8114 0.7603889 2.164357 
1 1 1   17   16   18 o   6.5090   1.0096   44.261   12.762   51.663   19.051   38.236   17.188   7.0071   1.4083   6.0110   1.4471 0.9960852 2.019260 
1 1 1   17   16   19 o   5.0532   1.1047   26.303   12.361   22.123   18.666   29.568   16.497   4.8020   1.6294   5.3044   1.4923 -0.5024285 2.209487 
1 1 1   17   16   20 o   30.709   0.5677  949.162   34.863  976.034   49.595  922.915   49.016   31.140   0.7963   30.277   0.8094 0.8624763 1.135498 
1 1 1   17   16   21 o   21.040   0.5600  446.461   23.517  430.754   33.983  460.894   32.576   20.679   0.8217   21.401   0.7611 -0.7222652 1.120000 
1 1 1   17   16   22 o   13.665   0.6291  188.901   17.133  180.280   24.927  196.620   23.587   13.363   0.9327   13.967   0.8444 -0.6044874 1.258169 
1 1 1   17   16   23 o   22.873   0.5609  527.629   25.618  510.524   36.885  543.570   35.607   22.509   0.8193   23.237   0.7662 -0.7281818 1.121770 
1 1 1   17   16   24 o   16.737   0.5932  282.074   19.832  289.700   28.899  275.285   27.266   16.948   0.8526   16.525   0.8250 0.4225426 1.186373 
1 1 1   17   16   25 o   11.778   0.7039  140.173   16.560  147.051   24.172  134.091   22.732   12.048   1.0031   11.507   0.9877 0.5409088 1.407788 
1 1 1   17   16   26 o   18.714   0.5807  352.980   21.714  361.716   31.540  345.109   29.939   18.931   0.8330   18.496   0.8093 0.4349194 1.161452 
1 1 1   17   16   27 o   7.7732   1.1030   61.475   16.711   47.708   21.648   81.774   26.287   6.6476   1.6387   8.8988   1.4770 -2.251139 2.206079 
1 1 1   17   16   28 o   8.1257   1.1355   74.912   17.327   89.370   22.126   51.989   27.861   9.3502   1.1832   6.9013   1.9385 2.448872 2.271079 
1 1 1   17   16   29 o   21.036   0.6858  441.332   27.763  420.235   34.461  480.348   46.864   20.373   0.8457   21.698   1.0799 -1.324682 1.371664 
1 1 1   17   16   30 f   6.0043   1.3360   31.970   16.312   57.225   32.284   23.313   18.902   7.1712   2.1099   4.8374   1.6396 2.333772 2.672050 
1 1 1   17   16   31 o   11.120   0.8293  120.952   17.831  154.577   30.344  103.215   22.038   12.218   1.2418   10.021   1.0996 2.197010 1.658630 
1 1 1   17   16   32 o   5.7746   1.2198   33.141   14.926   51.306   25.174   23.293   18.536   6.7631   1.8208   4.7861   1.6237 1.976973 2.439565 
1 1 1   17   16   33 o   5.3693   1.2639   31.093   16.123   22.460   25.405   36.915   20.863   4.9725   1.8744   5.7661   1.6960 -0.7936268 2.527803 
1 1 1   17   16   34 o   15.253   0.7984  246.811   23.189  225.444   38.185  259.294   29.188   14.618   1.3061   15.888   0.9186 -1.270057 1.596799 
1 1 1   17   16   35 o   15.280   0.8580  246.600   26.093  272.181   36.800  220.736   37.004   16.124   1.1412   14.436   1.2817 1.687819 1.716077 
1 1 1   17   16   36 o   11.104   0.9836  133.470   21.777  143.291   30.589  123.379   31.009   11.559   1.3232   10.650   1.4558 0.9086199 1.967280 
1 1 1   17   16   37 o   7.2718   1.0916   54.040   15.600   32.649   19.305   94.298   26.484   5.3034   1.6471   9.2403   1.4331 -3.936897 2.183224 
1 1 1   17   16   38 o   3.5939   1.0719  -3.8571   13.575 -18.2102   16.878   22.439   22.846   2.5331   1.2068   4.6548   1.7720 -2.121684 2.143898 
1 1 1   17   16   39 o   9.7704   0.8905   97.925   16.765   73.293   20.836  143.146   28.232   8.1351   1.2806   11.406   1.2377 -3.270430 1.780969 
1 1 1   17   16   40 o   4.4023   1.0396   21.172   11.304   32.939   16.620   11.040   15.421   5.2079   1.5086   3.5967   1.4308 1.611255 2.079202 
1 1 1   17   16   41 o   3.2798   0.9875   4.6969   11.294   0.5801   14.880   10.293   17.348   2.9537   1.2998   3.6060   1.4869 -0.6522317 1.974955 
1 1 1   17   17    0 o   25.061   0.6109  634.091   29.412  644.200   36.955  616.621   48.579   25.348   0.7290   24.773   0.9805 0.5747185 1.221758 
1 1 1   17   17    1 o   3.6441   1.0347   6.2270   11.211   5.3333   14.182   7.7155   18.304   3.3931   1.3645   3.8952   1.5559 -0.5021150 2.069451 
1 1 1   17   17    2 o   16.473   0.6334  252.094   19.400  328.871   36.327  221.463   22.946   18.087   1.0042   14.859   0.7721 3.228832 1.266745 
1 1 1   17   17    3 o   12.936   0.7580  167.851   19.611   0.0000   0.0000  167.851   19.611  ?   ?    12.936   0.7580      ?      ? 
1 1 1   17   17    4 o   5.4200   1.3281   30.838   14.284   0.0000   0.0000   30.838   14.284  ?   ?    5.4200   1.3281      ?      ? 
1 1 1   17   17    5 o   9.3044   0.8834   86.961   16.439   0.0000   0.0000   86.961   16.439  ?   ?    9.3044   0.8834      ?      ? 
1 1 1   17   17    6 o   16.036   0.7486  258.008   24.007   0.0000   0.0000  258.008   24.007  ?   ?    16.036   0.7486      ?      ? 
1 1 1   17   17    7 o   28.245   0.7553  800.607   42.665   0.0000   0.0000  800.607   42.665  ?   ?    28.245   0.7553      ?      ? 
1 1 1   17   17    8 o   41.507   0.8717  1731.36   72.363   0.0000   0.0000  1731.36   72.363  ?   ?    41.507   0.8717      ?      ? 
1 1 1   17   17    9 o   40.867   0.8651  1678.51   70.708   0.0000   0.0000  1678.51   70.708  ?   ?    40.867   0.8651      ?      ? 
1 1 1   17   17   10 o   38.843   0.7549  1536.54   54.572  1474.65   95.819  1566.26   66.392   38.202   1.2541   39.483   0.8408 -1.281322 1.509859 
1 1 1   17   17   11 o   26.591   0.6812  716.825   33.598  696.742   59.565  726.196   40.689   26.285   1.1331   26.897   0.7564 -0.6125355 1.362331 
1 1 1   17   17   12 o   35.619   0.7229  1270.85   48.244  1298.71   84.998  1257.60   58.597   35.861   1.1851   35.378   0.8282 0.4833946 1.445805 
1 1 1   17   17   13 o   26.754   0.6738  715.474   33.670  735.783   59.771  706.033   40.752   26.997   1.1070   26.510   0.7686 0.4865780 1.347653 
1 1 1   17   17   14 o   22.981   0.6780  527.700   28.791  544.065   52.166  520.531   34.526   23.202   1.1241   22.760   0.7585 0.4421730 1.356088 
1 1 1   17   17   15 o   24.081   0.5436  582.558   26.165  585.366   37.716  579.953   36.328   24.135   0.7814   24.027   0.7560 0.1080856 1.087224 
1 1 1   17   17   16 f   21.259   0.5422  453.435   23.034  477.443   33.209  431.174   31.977   21.801   0.7616   20.716   0.7718 1.084524 1.084314 
1 1 1   17   17   17 o   13.460   0.6154  183.570   16.463  167.210   23.895  198.354   22.714   12.880   0.9276   14.041   0.8088 -1.161620 1.230743 
1 1 1   17   17   18 o   16.282   0.5737  266.183   18.652  278.916   27.340  255.098   25.510   16.644   0.8213   15.920   0.8012 0.7239141 1.147383 
1 1 1   17   17   19 o   15.076   0.5888  228.572   17.734  236.536   25.831  221.473   24.389   15.323   0.8429   14.830   0.8223 0.4933014 1.177547 
1 1 1   17   17   20 o   23.870   0.5494  573.398   26.226  582.467   37.399  564.622   36.788   24.055   0.7773   23.684   0.7766 0.3712025 1.098838 
1 1 1   17   17   21 o   3.2623   0.9814  -2.7162   11.652   8.2636   17.095 -12.2428   15.924   3.8021   1.5084   2.7225   1.2560 1.079599 1.962833 
1 1 1   17   17   22 o   15.040   0.6162  229.287   18.438  212.117   26.778  244.765   25.425   14.494   0.9238   15.586   0.8157 -1.092109 1.232352 
1 1 1   17   17   23 o   16.623   0.5910  278.573   19.639  280.041   28.224  277.195   27.344   16.664   0.8469   16.583   0.8245 0.8123589E-01 1.181924 
1 1 1   17   17   24 o   14.191   0.6373  205.032   17.950  183.958   26.076  224.012   24.746   13.482   0.9671   14.901   0.8304 -1.418913 1.274663 
1 1 1   17   17   25 o   19.191   0.5709  371.663   21.892  367.619   31.524  375.430   30.426   19.087   0.8258   19.296   0.7884 -0.2094269 1.141720 
1 1 1   17   17   26 o   20.728   0.6694  422.521   26.802  389.173   33.261  484.269   45.260   19.623   0.8475   21.833   1.0365 -2.209654 1.338883 
1 1 1   17   17   27 o   7.4097   1.1584   57.068   16.582   44.892   21.415   75.301   26.206   6.4422   1.6537   8.3773   1.6227 -1.935155 2.316846 
1 1 1   17   17   28 o   16.046   0.7354  263.456   22.612  266.577   28.307  257.953   37.587   16.222   0.8725   15.871   1.1841 0.3504438 1.470859 
1 1 1   17   17   29 o   7.6330   1.5666   55.183   25.946   28.389   32.121  105.487   44.012   5.6421   2.1114   9.6240   2.3149 -3.981901 3.133159 
1 1 1   17   17   30 o   19.489   0.7513  384.597   27.755  404.697   48.031  374.520   34.008   19.794   1.2133   19.185   0.8863 0.6092186 1.502545 
1 1 1   17   17   31 o   22.982   0.6992  541.056   30.897  540.971   51.217  541.104   38.740   22.905   1.1180   23.060   0.8400 -0.1551304 1.398438 
1 1 1   17   17   32 o   4.0884   1.1373   11.210   14.244   20.290   16.992 -10.2528   26.126   4.5047   1.5539   3.6720   1.6610 0.8327203 2.274590 
1 1 1   17   17   33 o   11.028   0.8601  126.308   17.824  124.327   21.725  130.389   31.177   10.981   0.9892   11.076   1.4074 -0.9494019E-01 1.720289 
1 1 1   17   17   34 o   4.0871   1.2092   5.7908   16.991   15.368   23.483  -4.7321   24.615   4.4728   1.7700   3.7014   1.6481 0.7714267 2.418448 
1 1 1   17   17   35 o   8.4755   1.2128   82.264   19.852   75.418   27.849   89.336   28.306   8.0724   1.7734   8.8787   1.6549 -0.8063402 2.425660 
1 1 1   17   17   36 o   4.6494   1.2881   18.813   17.751   10.232   25.508   26.871   24.718   4.2609   1.7837   5.0378   1.8587 -0.7769141 2.576139 
1 1 1   17   17   37 o   3.1170   1.0072  -7.3528   13.710  -3.5795   17.114 -14.1131   22.907   3.0544   1.3660   3.1796   1.4804 -0.1252730 2.014336 
1 1 1   17   17   38 o   12.592   0.8085  172.980   19.447  177.592   24.446  165.031   32.093   12.974   0.9421   12.210   1.3142 0.7646999 1.617011 
1 1 1   17   17   39 o   2.4168   0.8305 -29.3157   13.227 -13.3569   16.430 -58.7066   22.297   2.6007   1.2246   2.2329   1.1222 0.3678458 1.660962 
1 1 1   17   17   40 f   2.3892   0.8108 -18.0876   11.148 -20.3501   15.215 -15.4655   16.380   2.2658   1.0964   2.5126   1.1947 -0.2468178 1.621541 
1 1 1   17   18    0 o   32.614   0.7595  1071.85   49.454  1051.87   71.742  1089.94   68.266   32.317   1.1100   32.911   1.0371 -0.5944595 1.519097 
1 1 1   17   18    1 o   27.754   0.7210  774.577   39.982  784.198   57.966  765.846   55.219   27.915   1.0383   27.593   1.0006 0.3223743 1.441944 
1 1 1   17   18    2 o   36.396   0.8051  1329.82   58.606   0.0000   0.0000  1329.82   58.606  ?   ?    36.396   0.8051      ?      ? 
1 1 1   17   18    3 o   21.352   0.7060  457.323   30.151   0.0000   0.0000  457.323   30.151  ?   ?    21.352   0.7060      ?      ? 
1 1 1   17   18    4 o   14.254   0.7326  203.859   20.884   0.0000   0.0000  203.859   20.884  ?   ?    14.254   0.7326      ?      ? 
1 1 1   17   18    5 o   5.5177   1.1143   18.488   11.743   60.518   26.491   8.2090   13.100   7.5540   1.7822   3.4815   1.3379 4.072434 2.228518 
1 1 1   17   18    6 o   28.133   0.6614  789.719   34.809  814.156   61.643  778.278   42.178   28.422   1.0844   27.844   0.7574 0.5774155 1.322746 
1 1 1   17   18    7 o   13.275   0.5820  176.403   15.420  186.784   22.725  167.545   20.991   13.635   0.8333   12.915   0.8126 0.7198153 1.163982 
1 1 1   17   18    8 o   17.750   0.5420  317.517   19.159  298.483   27.868  334.576   26.383   17.240   0.8083   18.260   0.7224 -1.020432 1.084047 
1 1 1   17   18    9 o   23.690   0.5332  563.037   25.250  572.899   36.404  553.893   35.053   23.889   0.7619   23.491   0.7461 0.3977547 1.066380 
1 1 1   17   18   10 o   17.800   0.5441  318.840   19.324  303.889   27.838  332.744   26.846   17.393   0.8003   18.206   0.7373 -0.8132401 1.088111 
1 1 1   17   18   11 o   37.055   0.5931  1380.31   43.951  1397.72   62.687  1363.47   61.640   37.285   0.8407   36.826   0.8369 0.4588165 1.186222 
1 1 1   17   18   12 o   34.553   0.7056  1183.34   45.801  1263.19   81.093  1145.93   55.501   35.348   1.1471   33.757   0.8221 1.591507 1.411219 
1 1 1   17   18   13 o   4.4682   1.1408   17.843   13.072  -4.4651   27.243   24.516   14.899   4.0675   1.7751   4.8688   1.4335 -0.8013139 2.281648 
1 1 1   17   18   14 o   14.602   0.7675  219.125   20.049  206.148   37.472  224.330   23.731   14.263   1.3136   14.941   0.7941 -0.6782446 1.534994 
1 1 1   17   18   15 o   5.5891   1.2344   32.536   14.508   23.762   28.556   35.588   16.844   5.3762   1.9950   5.8019   1.4544 -0.4257050 2.468831 
1 1 1   17   18   16 o   20.507   0.6958  427.658   26.131  416.813   47.412  432.389   31.317   20.279   1.1690   20.736   0.7552 -0.4562645 1.391691 
1 1 1   17   18   17 o   21.553   0.6860  468.963   27.150  469.055   49.357  468.923   32.510   21.514   1.1471   21.592   0.7528 -0.7832146E-01 1.372047 
1 1 1   17   18   18 o   8.3335   1.0391   62.912   15.600   96.363   30.665   51.231   18.121   9.6887   1.5825   6.9782   1.3472 2.710457 2.078255 
1 1 1   17   18   19 o   14.643   0.7632  214.039   20.256  224.556   38.080  209.888   23.920   14.852   1.2820   14.433   0.8287 0.4187431 1.526465 
1 1 1   17   18   20 f   17.482   0.7212  303.297   23.112  323.922   42.798  294.806   27.461   17.855   1.1985   17.108   0.8026 0.7466564 1.442378 
1 1 1   17   18   21 o   8.8850   0.8279   81.511   14.457   67.783   21.134   93.586   19.821   8.1546   1.2958   9.6154   1.0307 -1.460759 1.655715 
1 1 1   17   18   22 f   5.2808   1.1150   29.044   12.614   29.684   18.998   28.539   16.869   5.3446   1.6295   5.2169   1.5224 0.1276875 2.230004 
1 1 1   17   18   23 o   3.5217   1.0276   3.6995   11.891  -1.6811   17.363   8.4513   16.317   3.3002   1.4288   3.7432   1.4773 -0.4429808 2.055187 
1 1 1   17   18   24 o   16.006   0.6055  259.261   19.329  249.244   28.043  268.326   26.679   15.704   0.8929   16.308   0.8180 -0.6038914 1.210921 
1 1 1   17   18   25 o   16.086   0.6086  261.796   19.557  247.933   27.682  275.612   27.635   15.655   0.8841   16.516   0.8366 -0.8606472 1.217190 
1 1 1   17   18   26 o   14.335   0.9038  188.319   22.861  166.258   26.098  261.062   47.390   12.790   1.0203   15.881   1.4920 -3.091569 1.807512 
1 1 1   17   18   27 o   10.775   1.3615  124.164   27.991  120.501   35.764  129.957   44.969   10.726   1.6672   10.825   2.1530 -0.9855938E-01 2.722982 
1 1 1   17   18   28 o   13.151   0.9686  175.962   25.476  175.962   25.476   0.0000   0.0000   13.151   0.9686  ?   ?       ?      ? 
1 1 1   17   18   29 o   18.259   0.8573  342.990   31.235  360.820   46.099  327.856   42.470   18.686   1.2335   17.831   1.1909 0.8544083 1.714595 
1 1 1   17   18   30 o   5.9976   1.4042   35.208   20.629   58.423   30.881   16.501   27.721   7.1679   2.0506   4.8272   1.9190 2.340726 2.808434 
1 1 1   17   18   31 o   9.6117   1.1523  101.661   21.216  122.977   29.776   79.682   30.236   10.815   1.3766   8.4083   1.8483 2.406829 2.304647 
1 1 1   17   18   32 o   4.3449   1.1806   12.338   14.254   4.2131   17.824   26.754   23.742   3.5564   1.4901   5.1333   1.8315 -1.576939 2.361143 
1 1 1   17   18   33 o   4.1055   1.1225   12.081   13.088   6.1170   17.057   20.620   20.409   3.5843   1.4758   4.6268   1.6917 -1.042558 2.244932 
1 1 1   17   18   34 o   10.075   0.9987  113.328   18.756   95.739   29.433  125.355   24.338   9.2099   1.6589   10.940   1.1124 -1.729829 1.997346 
1 1 1   17   18   35 o   7.3492   1.1809   61.419   16.736   69.839   26.385   55.751   21.648   7.7275   1.7481   6.9709   1.5882 0.7566247 2.361798 
1 1 1   17   18   36 o   4.3389   1.1858   17.701   14.832   9.7417   23.509   22.964   19.118   4.0767   1.7099   4.6011   1.6433 -0.5243568 2.371550 
1 1 1   17   18   37 o   8.6752   1.0570   88.900   16.854   96.886   21.316   75.584   27.527   9.4914   1.1229   7.8590   1.7912 1.632438 2.114067 
1 1 1   17   18   38 o   2.9412   0.9684 -10.9596   13.305 -11.8962   16.715  -9.3403   21.979   2.6817   1.2539   3.2007   1.4762 -0.5190501 1.936859 
1 1 1   17   18   39 o   3.4272   1.0128  -8.6196   12.885 -29.0951   16.247   26.096   21.155   2.1724   1.0685   4.6820   1.7207 -2.509556 2.025504 
1 1 1   17   18   40 o   4.7980   1.1440   24.908   12.186   17.446   14.448   43.307   22.687   3.9341   1.4256   5.6620   1.7897 -1.727865 2.288082 
1 1 1   17   19    0 o   23.028   0.5968  534.690   26.516  540.065   33.454  525.608   43.488   23.199   0.7210   22.858   0.9513 0.3416901 1.193637 
1 1 1   17   19    1 o   18.436   0.5925  338.600   21.313  328.891   27.116  354.294   34.474   18.101   0.7490   18.770   0.9183 -0.6683998 1.185045 
1 1 1   17   19    2 o   5.3641   1.1344   29.593   11.739   24.952   25.429   30.850   13.234   5.3087   1.8954   5.4195   1.2469 -0.1108117 2.268724 
1 1 1   17   19    3 o   18.074   0.6377  324.980   21.145  337.244   38.868  319.825   25.201   18.295   1.0623   17.854   0.7058 0.4411411 1.275341 
1 1 1   17   19    4 o   16.201   0.6786  266.038   19.718  259.584   37.079  268.584   23.284   16.041   1.1558   16.361   0.7116 -0.3204689 1.357265 
1 1 1   17   19    5 f   4.0382   1.0775   12.745   11.515  -2.4041   23.490   17.537   13.212   3.8500   1.6644   4.2264   1.3689 -0.3764191 2.154986 
1 1 1   17   19    6 o   26.365   0.6582  698.248   32.324  701.545   57.361  696.714   39.128   26.383   1.0871   26.347   0.7425 0.3625870E-01 1.316474 
1 1 1   17   19    7 o   14.224   0.5708  202.611   16.206  213.140   23.845  193.574   22.092   14.566   0.8185   13.883   0.7957 0.6829042 1.141518 
1 1 1   17   19    8 o   21.168   0.5324  449.485   22.528  465.610   32.503  434.577   31.253   21.533   0.7547   20.803   0.7512 0.7295208 1.064840 
1 1 1   17   19    9 o   12.174   0.6114  149.390   14.822  145.299   21.814  152.898   20.203   12.015   0.9078   12.332   0.8191 -0.3176479 1.222708 
1 1 1   17   19   10 f   31.711   0.5613  1010.85   35.584  1013.06   51.041  1008.76   49.635   31.743   0.8040   31.680   0.7834 0.6306839E-01 1.122547 
1 1 1   17   19   11 o   13.734   0.5955  191.357   16.208  173.644   23.861  206.530   22.084   13.133   0.9085   14.336   0.7702 -1.203362 1.191034 
1 1 1   17   19   12 o   19.792   0.5386  392.561   21.292  422.556   30.905  365.461   29.376   20.511   0.7534   19.073   0.7701 1.437851 1.077299 
1 1 1   17   19   13 o   17.806   0.5526  318.624   19.642  318.712   28.671  318.547   26.964   17.805   0.8051   17.806   0.7572 -0.8487701E-03 1.105212 
1 1 1   17   19   14 o   11.951   0.6373  144.439   15.162  137.826   22.230  150.192   20.733   11.689   0.9509   12.213   0.8488 -0.5238342 1.274596 
1 1 1   17   19   15 o   27.385   0.5511  755.101   30.160  734.937   43.147  774.368   42.176   27.023   0.7983   27.747   0.7600 -0.7237644 1.102259 
1 1 1   17   19   16 o   4.8047   1.0952   23.029   11.913   23.982   17.903   22.271   15.960   4.9034   1.5939   4.7059   1.5025 0.1974554 2.190437 
1 1 1   17   19   17 o   4.5122   0.8470   14.985   11.398 -25.4168   17.544   44.490   14.993   2.5022   1.2023   6.5222   1.1933 -4.020041 1.693988 
1 1 1   17   19   18 f   18.814   0.7179  364.196   24.559  342.732   44.664  373.498   29.402   18.364   1.2161   19.264   0.7631 -0.9004498 1.435706 
1 1 1   17   19   19 o   5.8678   1.2246   37.653   14.668   25.301   29.183   41.828   16.967   5.4542   2.0182   6.2815   1.3876 -0.8272858 2.449138 
1 1 1   17   19   20 o   17.043   0.7410  297.053   22.912  287.116   42.122  301.228   27.305   16.792   1.2542   17.294   0.7894 -0.5015049 1.482001 
1 1 1   17   19   21 o   7.3538   1.2159   62.972   17.262   37.948   31.202   74.009   20.722   6.1806   2.1066   8.5269   1.2151 -2.346283 2.431871 
1 1 1   17   19   22 o   14.958   0.8274  239.277   22.243  199.890   39.783  257.190   26.828   13.953   1.4256   15.963   0.8403 -2.010009 1.654804 
1 1 1   17   19   23 o   12.873   0.8822  175.501   20.443  153.885   36.984  185.011   24.532   12.218   1.5135   13.527   0.9068 -1.309272 1.764351 
1 1 1   17   19   24 o   14.340   0.9285  208.143   26.233  264.690   39.409  163.149   35.153   16.089   1.2247   12.590   1.3960 3.499032 1.857069 
1 1 1   17   19   25 o   20.727   0.8292  439.236   34.327  432.067   49.574  445.839   47.580   20.551   1.2061   20.902   1.1382 -0.3507137 1.658346 
1 1 1   17   19   26 o   19.051   1.1932  371.772   45.465  371.772   45.465   0.0000   0.0000   19.051   1.1932  ?   ?       ?      ? 
1 1 1   17   19   27 o   16.221   1.2994  271.401   42.156  271.401   42.156   0.0000   0.0000   16.221   1.2994  ?   ?       ?      ? 
1 1 1   17   19   28 o   4.4543   1.9062   3.1657   30.227   3.1657   30.227   0.0000   0.0000   4.4543   1.9062  ?   ?       ?      ? 
1 1 1   17   19   29 o   8.9173   1.2505   84.639   22.327  148.706   34.212   37.112   29.467   11.897   1.4378   5.9374   2.0464 5.959847 2.501044 
1 1 1   17   19   30 o   17.223   0.7663  309.795   25.124  292.447   41.862  319.562   31.410   16.755   1.2493   17.691   0.8877 -0.9358215 1.532550 
1 1 1   17   19   31 o   16.290   0.7721  282.370   23.983  247.539   38.874  303.774   30.473   15.358   1.2656   17.222   0.8847 -1.864331 1.544202 
1 1 1   17   19   32 o   5.1267   1.1476   28.869   13.421   34.364   17.926   21.861   20.246   5.5523   1.5533   4.7010   1.6898 0.8512926 2.295294 
1 1 1   17   19   33 o   14.155   0.6358  205.387   17.953  189.371   24.411  224.256   26.497   13.557   0.9003   14.754   0.8980 -1.197051 1.271585 
1 1 1   17   19   34 o   12.085   0.8227  152.861   19.421  162.439   31.339  146.889   24.746   12.325   1.2714   11.845   1.0445 0.4791145 1.645448 
1 1 1   17   19   35 o   12.267   0.8077  158.013   19.369  174.956   31.421  147.630   24.597   12.720   1.2351   11.814   1.0410 0.9061613 1.615332 
1 1 1   17   19   36 o   4.8052   1.2209   23.870   15.005   36.406   23.489   15.227   19.503   5.4857   1.8278   4.1247   1.6191 1.361031 2.441786 
1 1 1   17   19   37 o   5.3271   1.2075   35.383   14.886   41.054   18.913   26.152   24.131   5.8302   1.5818   4.8241   1.8248 1.006034 2.414943 
1 1 1   17   19   38 o   5.7544   1.1959   39.060   14.658   27.657   18.585   57.830   23.843   4.7825   1.6258   6.7263   1.7542 -1.943792 2.391732 
1 1 1   17   19   39 o   2.9155   1.2596   2.2159   13.438   2.2159   13.438   0.0000   0.0000   2.9155   1.2596  ?   ?       ?      ? 
1 1 1   17   20    0 o   22.289   0.5854  496.221   25.336  487.467   32.051  510.803   41.367   22.040   0.7271   22.538   0.9177 -0.4981842 1.170823 
1 1 1   17   20    1 o   22.684   0.5970  519.430   26.170  526.721   33.128  507.328   42.682   22.911   0.7230   22.457   0.9503 0.4540138 1.194078 
1 1 1   17   20    2 o   26.888   0.6440  720.612   32.229  744.521   57.670  709.754   38.864   27.183   1.0608   26.593   0.7307 0.5895042 1.288090 
1 1 1   17   20    3 o   16.678   0.6646  283.114   19.744  272.634   37.409  287.160   23.245   16.438   1.1379   16.918   0.6870 -0.4801445 1.329172 
1 1 1   17   20    4 o   27.715   0.6504  766.706   33.570  789.549   59.946  756.270   40.519   27.983   1.0711   27.446   0.7382 0.5365829 1.300838 
1 1 1   17   20    5 o   23.950   0.6414  569.088   28.625  599.393   51.326  555.406   34.487   24.380   1.0526   23.519   0.7332 0.8610172 1.282779 
1 1 1   17   20    6 o   31.669   0.6887  1019.44   40.585  985.852   71.415  1035.46   49.324   31.236   1.1432   32.103   0.7682 -0.8672810 1.377301 
1 1 1   17   20    7 o   16.947   0.5395  288.947   18.252  282.305   26.451  294.985   25.218   16.758   0.7892   17.136   0.7358 -0.3780060 1.078980 
1 1 1   17   20    8 o   3.5244   0.9628   6.5633   10.283  -4.1848   15.474   15.064   13.761   3.0061   1.3241   4.0428   1.3982 -1.036695 1.925639 
1 1 1   17   20    9 o   26.630   0.5379  712.965   28.618  698.272   41.153  726.723   39.824   26.361   0.7806   26.899   0.7403 -0.5382385 1.075758 
1 1 1   17   20   10 o   7.7794   0.8724   66.462   12.403   43.153   18.745   84.614   16.542   6.3891   1.4937   9.1697   0.9020 -2.780621 1.744897 
1 1 1   17   20   11 o   14.733   0.5693  218.213   16.725  218.527   24.619  217.943   22.790   14.740   0.8351   14.726   0.7738 0.1366520E-01 1.138530 
1 1 1   17   20   12 o   16.238   0.5569  265.028   18.040  268.205   26.536  262.297   24.600   16.325   0.8127   16.151   0.7616 0.1745701 1.113775 
1 1 1   17   20   13 o   4.6540   1.0713   21.042   11.320   24.742   17.602   18.432   14.783   4.9515   1.5776   4.3564   1.4499 0.5950327 2.142676 
1 1 1   17   20   14 o   7.0649   0.9259   58.629   12.494   20.021   18.568   90.575   16.890   4.6513   1.6233   9.4785   0.8910 -4.827120 1.851705 
1 1 1   17   20   15 o   21.552   0.5446  467.203   23.456  472.761   33.899  462.099   32.489   21.672   0.7821   21.431   0.7580 0.2415600 1.089125 
1 1 1   17   20   16 o   32.056   0.5704  1035.02   36.557  1028.55   52.217  1041.25   51.196   31.954   0.8171   32.157   0.7960 -0.2026520 1.140725 
1 1 1   17   20   17 o   34.500   0.7241  1209.98   47.168  1222.30   58.035  1186.02   80.963   34.827   0.8332   34.172   1.1846 0.6546173 1.448294 
1 1 1   17   20   18 o   13.661   0.8006  197.127   20.190  212.246   24.831  167.633   34.682   14.508   0.8558   12.814   1.3533 1.694243 1.601165 
1 1 1   17   20   19 o   28.447   0.6891  820.951   37.110  826.771   45.745  809.750   63.464   28.647   0.7984   28.248   1.1233 0.3987923 1.378182 
1 1 1   17   20   20 o   5.7071   1.1559   36.381   15.559   52.255   19.192   5.9372   26.578   7.0229   1.4153   4.3913   1.8281 2.631585 2.311873 
1 1 1   17   20   21 o   11.843   0.8118  139.581   18.601  131.018   23.209  154.962   31.105   11.368   1.0208   12.319   1.2625 -0.9508524 1.623544 
1 1 1   17   20   22 o   10.171   0.8830  101.701   17.471   89.763   21.841  122.911   29.112   9.3876   1.1633   10.955   1.3287 -1.567029 1.766012 
1 1 1   17   20   23 o   12.547   0.8140  156.636   19.529  147.684   24.005  174.157   33.584   12.062   0.9951   13.033   1.2885 -0.9710503 1.627984 
1 1 1   17   20   24 o   14.972   0.7515  228.156   21.511  228.085   26.771  228.284   36.135   15.008   0.8919   14.936   1.2097 0.7176781E-01 1.502943 
1 1 1   17   20   25 o   19.358   0.8262  383.265   31.931  388.694   46.716  378.505   43.745   19.475   1.1994   19.242   1.1367 0.2332039 1.652481 
1 1 1   17   20   26 o   25.590   0.8210  671.834   41.990  654.233   59.895  688.845   58.883   25.246   1.1862   25.934   1.1353 -0.6873150 1.641920 
1 1 1   17   20   27 o   5.7720   1.2821   23.613   20.637 -16.8824   28.345   69.287   30.103   3.6804   1.6897   7.8635   1.9287 -4.183099 2.564204 
1 1 1   17   20   28 f   10.967   1.2035  128.688   26.246  127.570   35.249  130.079   39.319   10.953   1.6091   10.982   1.7901 -0.2966118E-01 2.407033 
1 1 1   17   20   29 o   4.2903   1.2621   7.7685   17.027   11.547   29.457   5.8724   20.867   4.6879   1.9358   3.8928   1.6201 0.7951386 2.524244 
1 1 1   17   20   30 o   4.7970   1.2496   19.177   15.721   32.905   25.367   10.617   20.031   5.5429   1.8993   4.0512   1.6243 1.491722 2.499162 
1 1 1   17   20   31 o   8.5011   1.0624   76.762   17.487   95.948   27.097   63.067   22.893   9.4796   1.4292   7.5227   1.5722 1.956943 2.124753 
1 1 1   17   20   32 o   9.6590   1.0038  102.938   18.342   91.962   28.476  110.720   23.978   9.0515   1.6331   10.267   1.1678 -1.215040 2.007640 
1 1 1   17   20   33 o   12.795   0.8711  184.277   20.748  134.423   32.765  217.654   26.809   11.095   1.4765   14.494   0.9248 -3.398794 1.742244 
1 1 1   17   20   34 o   3.3228   1.4698  -1.8466   19.268   0.0000   0.0000  -1.8466   19.268  ?   ?    3.3228   1.4698      ?      ? 
1 1 1   17   20   35 o   8.1632   1.1045   82.034   16.806   57.313   26.720   98.214   21.616   6.7634   1.8980   9.5630   1.1302 -2.799622 2.208990 
1 1 1   17   20   36 o   4.4894   1.2001   21.299   14.678   20.404   22.551   21.957   19.335   4.4913   1.7472   4.4876   1.6457 0.3692150E-02 2.400187 
1 1 1   17   20   37 o   4.8911   1.1990   29.488   14.540   34.062   18.385   21.851   23.759   5.2576   1.6030   4.5246   1.7835 0.7330403 2.398062 
1 1 1   17   20   38 o   3.0609   1.3043   3.8799   14.041   3.8799   14.041   0.0000   0.0000   3.0609   1.3043  ?   ?       ?      ? 
1 1 1   17   21    0 o   7.8085   0.7985   62.123   12.311   65.594   16.450   57.705   18.561   8.0658   1.0198   7.5513   1.2290 0.5145288 1.596954 
1 1 1   17   21    1 o   21.706   0.5944  477.123   24.994  487.591   31.824  460.273   40.377   22.035   0.7221   21.377   0.9444 0.6579857 1.188846 
1 1 1   17   21    2 o   19.905   0.6250  392.024   22.834  415.764   42.145  382.160   27.168   20.300   1.0380   19.510   0.6963 0.7902718 1.249915 
1 1 1   17   21    3 o   6.0789   1.0859   34.078   11.437   49.772   24.680   29.785   12.907   6.8388   1.7852   5.3190   1.2367 1.519815 2.171758 
1 1 1   17   21    4 o   26.355   0.6300  679.523   31.140  755.576   55.810  645.141   37.525   27.368   1.0196   25.341   0.7404 2.026968 1.260073 
1 1 1   17   21    5 o   17.286   0.6655  299.900   20.997  303.718   38.702  298.307   24.995   17.339   1.1161   17.234   0.7251 0.1043568 1.330968 
1 1 1   17   21    6 o   24.612   0.6380  598.931   29.375  639.831   52.450  580.238   35.458   25.188   1.0412   24.037   0.7376 1.150928 1.275967 
1 1 1   17   21    7 o   24.839   0.5296  619.568   26.289  621.932   37.962  617.390   36.442   24.883   0.7628   24.796   0.7348 0.8701515E-01 1.059191 
1 1 1   17   21    8 o   8.0409   0.7570   65.497   12.050   63.460   18.231   67.077   16.057   7.9237   1.1504   8.1580   0.9841 -0.2343273 1.513908 
1 1 1   17   21    9 o   33.170   0.5667  1106.64   37.580  1106.42   53.912  1106.86   52.411   33.164   0.8128   33.176   0.7899 -0.1213837E-01 1.133414 
1 1 1   17   21   10 o   23.530   0.5336  557.470   25.073  541.677   36.162  572.092   34.795   23.204   0.7792   23.856   0.7293 -0.6514187 1.067265 
1 1 1   17   21   11 o   33.526   0.5713  1131.78   38.285  1120.04   54.894  1142.90   53.421   33.353   0.8229   33.700   0.7926 -0.3469467 1.142554 
1 1 1   17   21   12 o   8.0508   0.8884   73.547   12.729   39.949   19.134  100.223   17.050   6.1280   1.5578   9.9736   0.8547 -3.845577 1.776891 
1 1 1   17   21   13 o   13.302   0.6230  178.422   16.568  183.706   23.466  173.170   23.396   13.499   0.8692   13.104   0.8927 0.3957195 1.245962 
1 1 1   17   21   14 o   12.785   0.7583  162.191   18.500  154.865   22.730  176.566   31.841   12.388   0.9175   13.183   1.2077 -0.7954245 1.516649 
1 1 1   17   21   15 o   20.579   0.6824  429.783   26.550  433.825   32.705  421.970   45.471   20.757   0.7878   20.402   1.1144 0.3553200 1.364725 
1 1 1   17   21   16 o   18.607   0.6724  345.809   23.960  336.392   29.678  363.434   40.603   18.273   0.8121   18.941   1.0718 -0.6681175 1.344730 
1 1 1   17   21   17 o   12.265   0.8130  154.810   18.832  159.385   23.305  146.201   31.968   12.562   0.9276   11.968   1.3355 0.5941238 1.626060 
1 1 1   17   21   18 o   20.686   0.6689  427.130   26.559  413.939   32.966  451.526   44.832   20.265   0.8134   21.106   1.0621 -0.8413029 1.337741 
1 1 1   17   21   19 o   17.434   0.7027  303.367   23.455  292.844   28.995  323.290   39.896   17.033   0.8512   17.836   1.1184 -0.8032093 1.405460 
1 1 1   17   21   20 o   23.102   0.6750  533.312   29.719  518.129   36.591  562.738   50.941   22.664   0.8072   23.539   1.0820 -0.8750477 1.349968 
1 1 1   17   21   21 o   9.2947   0.9764   87.333   17.371   84.024   21.465   93.613   29.568   9.0764   1.1825   9.5130   1.5541 -0.4365807 1.952802 
1 1 1   17   21   22 o   11.126   0.7373  125.988   16.334  111.396   22.859  141.213   23.350   10.458   1.0929   11.794   0.9899 -1.336014 1.474555 
1 1 1   17   21   23 o   4.4607   1.1439   17.292   13.327   11.930   19.055   22.427   18.646   4.1363   1.6069   4.7850   1.6285 -0.6486993 2.287768 
1 1 1   17   21   24 o   5.0991   1.1770   26.383   13.877   30.981   19.942   22.065   19.322   5.4189   1.6725   4.7793   1.6566 0.6395168 2.354059 
1 1 1   17   21   25 o   18.335   0.7115  331.281   24.791  308.130   30.186  379.254   43.453   17.429   0.8660   19.240   1.1292 -1.811768 1.423047 
1 1 1   17   21   26 o   6.3589   1.2648   37.300   16.624   21.786   20.116   70.720   29.525   4.7629   1.6873   7.9550   1.8847 -3.192045 2.529633 
1 1 1   17   21   27 o   13.954   0.8059  201.922   21.089  203.908   25.810  197.931   36.584   14.135   0.9130   13.772   1.3282 0.3628883 1.611707 
1 1 1   17   21   28 o   7.9210   1.2306   76.991   17.582   50.131   33.773   86.977   20.593   6.6701   2.1902   9.1719   1.1226 -2.501803 2.461161 
1 1 1   17   21   29 o   5.4295   1.1660   33.559   16.580  -8.3427   29.905   52.153   19.922   3.9853   1.7923   6.8736   1.4919 -2.888324 2.331991 
1 1 1   17   21   30 o   14.147   0.8409  219.166   22.240  176.371   36.366  244.734   28.110   12.861   1.4138   15.433   0.9107 -2.572046 1.681713 
1 1 1   17   21   31 o   4.0079   1.0881   11.557   13.090   22.057   17.439  -1.9923   19.811   4.5983   1.5748   3.4174   1.5019 1.180976 2.176183 
1 1 1   17   21   32 o   11.893   0.6934  144.421   16.339  124.228   21.509  171.972   25.124   10.927   0.9843   12.860   0.9769 -1.933097 1.386725 
1 1 1   17   21   33 o   4.4662   1.2040   18.893   14.821   22.543   22.558   16.122   19.660   4.7052   1.7677   4.2273   1.6350 0.4778948 2.407909 
1 1 1   17   21   34 o   12.703   1.0173  170.961   25.846   0.0000   0.0000  170.961   25.846  ?   ?    12.703   1.0173      ?      ? 
1 1 1   17   21   35 f   6.8077   1.5745   55.185   21.011   0.0000   0.0000   55.185   21.011  ?   ?    6.8077   1.5745      ?      ? 
1 1 1   17   21   36 o   4.8832   1.6548   28.886   19.254   0.0000   0.0000   28.886   19.254  ?   ?    4.8832   1.6548      ?      ? 
1 1 1   17   21   37 o   6.3590   2.0156   56.916   28.761   56.916   28.761   0.0000   0.0000   6.3590   2.0156  ?   ?       ?      ? 
1 1 1   17   22    0 o   6.6635   0.8993   45.936   11.470   42.486   15.180   50.527   17.509   6.3747   1.2353   6.9522   1.3072 -0.5774884 1.798531 
1 1 1   17   22    1 o   16.626   0.5892  279.067   19.162  283.570   24.758  272.339   30.260   16.804   0.7366   16.449   0.9198 0.3554039 1.178454 
1 1 1   17   22    2 o   14.350   0.7340  203.421   20.740  231.322   33.028  185.258   26.649   15.140   1.0908   13.560   0.9826 1.579349 1.468075 
1 1 1   17   22    3 o   7.5718   1.0596   57.291   14.922   71.805   25.576   49.801   18.373   8.2563   1.6067   6.8872   1.3819 1.369067 2.119239 
1 1 1   17   22    4 o   27.130   0.6543  744.434   32.960  732.180   58.498  750.134   39.896   26.930   1.0861   27.329   0.7299 -0.3994102 1.308591 
1 1 1   17   22    5 o   11.831   0.8010  146.672   17.229  128.735   30.728  154.898   20.807   11.255   1.3651   12.408   0.8385 -1.152899 1.602040 
1 1 1   17   22    6 o   22.159   0.6640  498.001   27.362  487.044   48.344  503.166   33.189   21.944   1.1015   22.373   0.7417 -0.4296036 1.327977 
1 1 1   17   22    7 f   17.020   0.5548  291.635   18.867  277.344   26.685  305.920   26.678   16.600   0.8037   17.440   0.7649 -0.8394947 1.109516 
1 1 1   17   22    8 o   11.383   0.6260  129.000   14.039  164.149   21.057  100.869   18.837   12.768   0.8246   9.9986   0.9420 2.769643 1.251912 
1 1 1   17   22    9 o   7.1680   0.9184   54.765   12.575   39.196   18.179   69.048   17.412   6.0733   1.5044   8.2627   1.0537 -2.189440 1.836728 
1 1 1   17   22   10 o   17.104   0.5428  293.408   18.538  313.680   27.122  275.633   25.397   17.656   0.7680   16.551   0.7672 1.105307 1.085602 
1 1 1   17   22   11 o   6.6899   0.9506   47.170   12.429   38.358   18.010   55.182   17.173   6.0051   1.5031   7.3747   1.1643 -1.369565 1.901284 
1 1 1   17   22   12 o   50.772   0.8563  2602.38   82.145  2568.05  100.570  2671.20  142.384   50.401   0.9977   51.143   1.3920 -0.7414207 1.712629 
1 1 1   17   22   13 o   34.163   0.7179  1181.93   46.274  1184.93   56.785  1176.00   79.840   34.292   0.8279   34.034   1.1730 0.2589073 1.435731 
1 1 1   17   22   14 o   3.9442   1.0631   5.4941   13.893   23.767   17.450 -26.1382   22.960   4.8662   1.5729   3.0222   1.4305 1.843988 2.126121 
1 1 1   17   22   15 o   15.567   0.7533  257.720   21.648  282.755   26.799  210.714   36.722   16.753   0.7998   14.381   1.2768 2.372465 1.506597 
1 1 1   17   22   16 o   15.583   0.7205  246.448   21.356  247.865   26.451  243.795   36.192   15.677   0.8436   15.489   1.1684 0.1888208 1.441084 
1 1 1   17   22   17 o   11.795   0.8361  145.250   18.496  153.211   22.910  130.348   31.343   12.310   0.9305   11.279   1.3894 1.030982 1.672245 
1 1 1   17   22   18 o   11.243   0.7129  129.372   15.868  113.434   23.081  143.658   21.852   10.567   1.0921   11.920   0.9166 -1.352205 1.425805 
1 1 1   17   22   19 f   18.431   0.5805  343.013   21.384  337.667   30.708  348.047   29.795   18.288   0.8396   18.575   0.8020 -0.2866974 1.161082 
1 1 1   17   22   20 o   24.575   0.5583  609.525   27.435  624.024   39.030  595.364   38.572   24.866   0.7848   24.285   0.7941 0.5803852 1.116506 
1 1 1   17   22   21 o   20.344   0.5725  418.205   23.290  413.206   33.097  423.109   32.780   20.221   0.8184   20.467   0.8008 -0.2453976 1.145001 
1 1 1   17   22   22 o   3.9422   1.1013   9.2270   12.977   4.2755   18.399   14.129   18.307   3.6678   1.5234   4.2167   1.5908 -0.5489166 2.202576 
1 1 1   17   22   23 o   12.093   0.6950  148.879   16.799  152.217   23.515  145.400   24.006   12.236   0.9609   11.950   1.0044 0.2861691 1.390013 
1 1 1   17   22   24 o   8.5508   0.8828   75.662   15.036   80.521   20.850   70.396   21.704   8.8521   1.1777   8.2496   1.3154 0.6025686 1.765594 
1 1 1   17   22   25 o   21.371   0.7036  454.261   28.309  430.500   34.251  505.483   50.289   20.585   0.8319   22.157   1.1348 -1.571648 1.407118 
1 1 1   17   22   26 f   12.130   0.8890  156.890   19.811  163.921   24.080  142.163   34.851   12.660   0.9510   11.600   1.5022 1.060823 1.777946 
1 1 1   17   22   27 o   8.0418   1.1133   68.195   16.467   62.268   20.078   80.372   28.782   7.5974   1.3719   8.4863   1.7538 -0.8889446 2.226577 
1 1 1   17   22   28 f   5.2046   1.2713   28.925   15.813   18.254   29.384   33.275   18.761   4.9274   1.9702   5.4817   1.6071 -0.5543575 2.542557 
1 1 1   17   22   29 o   5.5035   1.1524   36.785   15.828  -4.6508   30.594   51.931   18.496   4.1257   1.8371   6.8814   1.3918 -2.755716 2.304776 
1 1 1   17   22   30 o   8.6342   1.0745   83.750   16.817   76.655   29.023   87.336   20.634   8.1366   1.8281   9.1318   1.1298 -0.9952345 2.149013 
1 1 1   17   22   31 f   3.0569   0.9665  -6.2620   12.057 -12.2329   15.843   1.9563   18.587   2.6463   1.2318   3.4675   1.4896 -0.8212533 1.932940 
1 1 1   17   22   32 o   3.2548   1.0141  -1.2341   12.639  -1.4034   16.385  -0.9853   19.862   3.1013   1.3644   3.4083   1.5008 -0.3069754 2.028259 
1 1 1   17   22   33 o   5.6346   1.0724   34.886   12.942   19.779   16.961   55.946   20.025   4.3170   1.5472   6.9521   1.4853 -2.635076 2.144777 
1 1 1   17   22   34 o   15.717   0.7464  266.399   22.600  254.942   36.684  273.407   28.691   15.293   1.1993   16.141   0.8888 -0.8474712 1.492752 
1 1 1   17   22   35 o   9.7332   0.9184  107.489   17.287  101.051   27.510  111.689   22.222   9.3360   1.4733   10.130   1.0968 -0.7944498 1.836751 
1 1 1   17   22   36 o   4.7038   1.3177   19.288   15.354   12.815   17.187   44.873   34.169   3.7704   1.5071   5.6372   2.1620 -1.866786 2.635449 
1 1 1   17   22   37 o   1.6085   0.8170 -48.4136   13.864 -48.4136   13.864   0.0000   0.0000   1.6085   0.8170  ?   ?       ?      ? 
1 1 1   17   23    0 o   22.085   0.5841  489.876   25.132  486.253   32.045  495.667   40.508   21.995   0.7285   22.175   0.9134 -0.1797199 1.168290 
1 1 1   17   23    1 o   11.118   0.6664  126.326   14.526  134.454   19.139  115.284   22.308   11.557   0.8281   10.680   1.0444 0.8765373 1.332812 
1 1 1   17   23    2 o   26.690   0.7192  718.610   38.233  731.447   56.908  708.050   51.616   26.895   1.0580   26.484   0.9745 0.4114532 1.438361 
1 1 1   17   23    3 o   15.723   0.7204  245.902   22.422  276.861   34.894  224.129   29.262   16.547   1.0544   14.899   0.9821 1.647964 1.440899 
1 1 1   17   23    4 o   15.146   0.7630  231.875   22.995  234.202   34.353  229.986   30.952   15.206   1.1296   15.085   1.0259 0.1206493 1.525934 
1 1 1   17   23    5 o   8.0620   1.1461   69.871   17.698   59.169   27.864   77.109   22.914   7.4194   1.8765   8.7046   1.3162 -1.285217 2.292105 
1 1 1   17   23    6 o   8.3847   1.0871   71.605   17.691   89.738   27.181   58.279   23.301   9.3717   1.4502   7.3976   1.6198 1.974077 2.174117 
1 1 1   17   23    7 o   47.759   0.8020  2292.82   73.248  2247.65   90.739  2377.32  124.101   47.179   0.9616   48.339   1.2837 -1.159336 1.603908 
1 1 1   17   23    8 o   26.580   0.7747  711.069   41.182  711.069   41.182   0.0000   0.0000   26.580   0.7747  ?   ?       ?      ? 
1 1 1   17   23    9 o   19.741   0.7774  392.301   30.692  392.301   30.692   0.0000   0.0000   19.741   0.7774  ?   ?       ?      ? 
1 1 1   17   23   10 o   25.823   0.6881  650.422   33.085  612.856   39.561  737.842   60.348   24.668   0.8018   26.977   1.1185 -2.308977 1.376226 
1 1 1   17   23   11 o   25.915   0.6807  650.362   33.098  601.998   39.737  759.925   59.810   24.445   0.8128   27.384   1.0920 -2.939047 1.361307 
1 1 1   17   23   12 o   6.0089   1.2807   38.634   15.685   41.636   18.143   29.750   31.211   6.2540   1.4745   5.7637   2.0944 0.4903164 2.561355 
1 1 1   17   23   13 o   10.654   1.1164  135.724   18.805  154.324   22.099   86.905   35.802   12.366   0.8936   8.9424   2.0461 3.423197 2.232724 
1 1 1   17   23   14 o   23.632   0.5515  562.943   26.046  549.365   37.325  575.829   36.362   23.350   0.7993   23.914   0.7603 -0.5643883 1.103091 
1 1 1   17   23   15 o   8.2187   0.9506   75.588   14.150  116.130   19.960   34.629   20.062   10.718   0.9312   5.7199   1.6577 4.997713 1.901299 
1 1 1   17   23   16 o   26.131   0.5571  688.651   29.108  675.621   41.380  701.413   40.952   25.883   0.7994   26.379   0.7762 -0.4957466 1.114219 
1 1 1   17   23   17 o   11.754   0.6969  141.566   16.102  112.199   22.819  170.684   22.723   10.509   1.0857   12.998   0.8741 -2.488600 1.393825 
1 1 1   17   23   18 o   24.513   0.5592  606.429   27.410  602.508   39.103  610.217   38.433   24.432   0.8002   24.593   0.7814 -0.1611328 1.118448 
1 1 1   17   23   19 o   18.656   0.5818  352.399   21.662  331.042   30.926  372.970   30.351   18.092   0.8547   19.219   0.7896 -1.127420 1.163586 
1 1 1   17   23   20 o   15.230   0.6178  235.140   18.782  218.672   26.600  251.515   26.524   14.691   0.9053   15.769   0.8410 -1.078756 1.235669 
1 1 1   17   23   21 o   21.156   0.5643  452.786   23.859  437.104   33.912  468.156   33.573   20.787   0.8157   21.524   0.7799 -0.7362251 1.128537 
1 1 1   17   23   22 o   17.065   0.5980  295.199   20.401  287.714   28.971  302.561   28.733   16.847   0.8598   17.283   0.8312 -0.4369125 1.195940 
1 1 1   17   23   23 o   18.420   0.5843  344.336   21.514  334.474   30.540  354.050   30.311   18.153   0.8412   18.686   0.8111 -0.5333672 1.168506 
1 1 1   17   23   24 f   4.5765   1.1066   17.023   13.654  -0.8530   19.195   35.330   19.425   3.4656   1.5013   5.6873   1.6261 -2.221699 2.213212 
1 1 1   17   23   25 o   15.995   0.7541  256.034   22.586  243.361   27.209  284.118   40.506   15.448   0.8807   16.542   1.2244 -1.094165 1.508194 
1 1 1   17   23   26 f   8.5443   1.1512   75.472   17.815   66.647   21.315   95.923   32.447   7.8443   1.4105   9.2442   1.8198 -1.399871 2.302404 
1 1 1   17   23   27 o   14.536   0.7713  212.180   21.209  198.400   25.735  241.355   37.445   13.898   0.9258   15.174   1.2338 -1.276222 1.542537 
1 1 1   17   23   28 o   11.581   0.8719  137.102   18.936  152.614   33.820  130.019   22.854   11.954   1.4145   11.207   1.0197 0.7478876 1.743742 
1 1 1   17   23   29 o   15.063   0.7780  230.995   21.566  253.599   39.770  221.580   25.667   15.450   1.2870   14.676   0.8745 0.7745867 1.555980 
1 1 1   17   23   30 o   3.2874   1.0384  -3.7696   13.435  -5.6976   22.579  -2.7128   16.717   3.4768   1.5610   3.0981   1.3698 0.3786747 2.076797 
1 1 1   17   23   31 o   7.8724   0.8976   68.666   13.544   80.291   18.842   56.237   19.483   8.7038   1.0824   7.0409   1.4323 1.662835 1.795294 
1 1 1   17   23   32 o   3.5381   1.0046   5.9482   11.877   18.171   16.025  -8.9522   17.693   4.1742   1.5031   2.9021   1.3333 1.272077 2.009216 
1 1 1   17   23   33 o   5.0928   1.1237   28.695   12.730   19.980   16.334   42.180   20.317   4.2884   1.5203   5.8973   1.6550 -1.608879 2.247328 
1 1 1   17   23   34 o   4.8445   1.0605   28.473   12.620   40.786   16.386   10.520   19.787   5.8719   1.4125   3.8170   1.5822 2.054939 2.120942 
1 1 1   17   23   35 o   3.4845   1.1524 -10.7951   13.982 -15.9556   15.265   16.107   34.853   2.3950   1.1429   4.5739   2.0016 -2.178942 2.304881 
1 1 1   17   23   36 o   6.8189   1.3628   59.469   16.799   54.993   18.772   77.464   37.640   6.7189   1.4402   6.9189   2.3139 -0.1999221 2.725516 
1 1 1   17   24    0 o   23.892   0.6258  566.271   28.407  546.907   34.806  604.896   49.158   23.318   0.7463   24.466   1.0046 -1.147787 1.251504 
1 1 1   17   24    1 o   11.250   0.6835  127.012   14.896  124.664   18.775  131.001   24.470   11.124   0.8439   11.377   1.0755 -0.2528505 1.367030 
1 1 1   17   24    2 o   18.016   0.6681  331.887   22.001  316.961   39.833  338.439   26.391   17.685   1.1262   18.346   0.7193 -0.6617203 1.336278 
1 1 1   17   24    3 o   16.002   0.8205  260.027   26.222  266.052   36.408  253.534   37.797   16.202   1.1236   15.802   1.1960 0.3997707 1.640991 
1 1 1   17   24    4 o   19.274   0.7801  375.347   30.026  350.699   41.293  403.003   43.740   18.603   1.1098   19.945   1.0965 -1.342190 1.560154 
1 1 1   17   24    5 o   14.735   0.9082  221.031   26.361  220.924   34.438  221.182   40.968   14.754   1.1671   14.717   1.3919 0.3697681E-01 1.816411 
1 1 1   17   24    6 o   10.766   1.3764  118.323   29.637  118.323   29.637   0.0000   0.0000   10.766   1.3764  ?   ?       ?      ? 
1 1 1   17   24    7 o   8.0909   1.1218   66.378   18.153   66.378   18.153   0.0000   0.0000   8.0909   1.1218  ?   ?       ?      ? 
1 1 1   17   24    8 o   10.782   0.9496  117.433   20.477  117.433   20.477   0.0000   0.0000   10.782   0.9496  ?   ?       ?      ? 
1 1 1   17   24    9 o   13.417   0.8666  181.561   23.254  181.561   23.254   0.0000   0.0000   13.417   0.8666  ?   ?       ?      ? 
1 1 1   17   24   10 o   27.397   0.6614  750.119   34.566  731.971   42.641  784.898   59.029   26.958   0.7909   27.836   1.0603 -0.8780823 1.322787 
1 1 1   17   24   11 o   26.416   0.6597  702.525   33.228  696.936   41.121  713.041   56.401   26.305   0.7816   26.528   1.0631 -0.2220860 1.319476 
1 1 1   17   24   12 o   12.553   0.7480  161.559   18.083  167.026   22.920  152.545   29.428   12.862   0.8910   12.244   1.2017 0.6180582 1.496025 
1 1 1   17   24   13 o   14.588   0.7038  211.628   19.802  201.509   24.652  230.035   33.248   14.126   0.8726   15.049   1.1046 -0.9227877 1.407693 
1 1 1   17   24   14 o   28.907   0.6606  820.361   36.839  757.058   45.649  938.580   62.383   27.389   0.8333   30.425   1.0252 -3.036093 1.321169 
1 1 1   17   24   15 o   38.508   0.7340  1491.42   53.968  1461.50   66.719  1548.05   91.786   38.033   0.8771   38.983   1.1773 -0.9498253 1.468099 
1 1 1   17   24   16 o   31.762   0.5830  1022.06   36.867  913.863   52.255  1129.28   52.021   30.066   0.8690   33.459   0.7774 -3.392546 1.165981 
1 1 1   17   24   17 o   10.085   0.7683  103.207   15.470   96.416   21.181  110.974   22.650   9.7304   1.0884   10.440   1.0848 -0.7093992 1.536666 
1 1 1   17   24   18 o   21.390   0.5687  462.239   24.328  453.615   34.282  470.988   34.530   21.188   0.8090   21.592   0.7996 -0.4045067 1.137456 
1 1 1   17   24   19 o   12.816   0.6877  166.646   17.563  148.161   24.347  186.703   25.361   12.068   1.0087   13.564   0.9349 -1.495335 1.375314 
1 1 1   17   24   20 o   26.208   0.5686  694.914   29.794  670.904   41.974  719.298   42.299   25.748   0.8151   26.668   0.7931 -0.9208870 1.137248 
1 1 1   17   24   21 o   6.1069   1.1484   39.832   14.631   27.398   20.015   54.102   21.442   5.1526   1.6858   7.0612   1.5599 -1.908595 2.296791 
1 1 1   17   24   22 o   11.035   0.7320  125.711   15.944  103.030   22.558  148.355   22.539   10.008   1.1271   12.062   0.9343 -2.054013 1.463982 
1 1 1   17   24   23 o   9.3323   0.8131   90.112   15.121   81.583   21.385   98.641   21.385   8.8753   1.2047   9.7893   1.0923 -0.9139261 1.626169 
1 1 1   17   24   24 o   8.3901   1.1601   70.132   17.736   56.441   21.204  102.023   32.361   7.1768   1.5243   9.6035   1.7493 -2.426757 2.320269 
1 1 1   17   24   25 o   4.4341   1.2387   11.558   15.079   5.8497   17.925   25.377   27.889   3.6544   1.5096   5.2138   1.9642 -1.559425 2.477306 
1 1 1   17   24   26 o   14.593   0.8160  222.598   21.801  223.492   26.127  220.548   39.558   14.765   0.8847   14.422   1.3715 0.3436499 1.632093 
1 1 1   17   24   27 o   5.7746   1.2318   29.056   15.990   65.549   27.945   11.291   19.498   7.5173   1.8671   4.0319   1.6073 3.485363 2.463676 
1 1 1   17   24   28 o   14.576   0.8005  229.880   21.239  204.402   37.679  241.747   25.714   13.809   1.3642   15.342   0.8381 -1.532166 1.601096 
1 1 1   17   24   29 o   8.0454   1.1541   73.691   16.443   72.214   31.056   74.267   19.383   7.7134   1.9973   8.3774   1.1569 -0.6640730 2.308171 
1 1 1   17   24   30 f   14.264   0.6063  210.888   17.253  191.113   23.863  232.547   24.973   13.550   0.8805   14.978   0.8337 -1.427350 1.212562 
1 1 1   17   24   31 o   4.6181   0.9751   19.961   11.841  -2.5585   16.443   44.220   17.066   3.0344   1.3493   6.2018   1.4081 -3.167452 1.950173 
1 1 1   17   24   32 o   4.3637   1.0282   18.485   11.591   4.3530   15.777   35.060   17.086   3.2874   1.3909   5.4401   1.5145 -2.152692 2.056315 
1 1 1   17   24   33 o   4.1646   0.9384   12.953   10.305  -3.3423   13.194   38.451   16.504   2.6550   1.1925   5.6742   1.4491 -3.019230 1.876751 
1 1 1   17   24   34 o   4.3868   1.1663   22.475   13.278   26.728   14.453  -0.5274   33.614   4.7220   1.4172   4.0516   1.8527 0.6704226 2.332598 
1 1 1   17   24   35 o   6.5043   1.3618   49.564   15.878   42.021   17.635   81.864   36.493   5.7980   1.5070   7.2105   2.2686 -1.412569 2.723543 
1 1 1   17   25    0 o   30.721   0.7706  949.955   47.346  949.955   47.346   0.0000   0.0000   30.721   0.7706  ?   ?       ?      ? 
1 1 1   17   25    1 o   29.235   0.7618  860.160   44.541  860.160   44.541   0.0000   0.0000   29.235   0.7618  ?   ?       ?      ? 
1 1 1   17   25    2 o   15.145   0.8336  232.538   25.229  222.706   34.856  243.359   36.565   14.810   1.1768   15.480   1.1810 -0.6706362 1.667248 
1 1 1   17   25    3 o   10.700   1.0447  120.157   21.069   85.435   29.318  157.243   30.300   8.9640   1.6975   12.437   1.2182 -3.472706 2.089331 
1 1 1   17   25    4 o   17.028   0.7908  294.449   26.873  272.912   38.032  315.921   37.975   16.396   1.1598   17.659   1.0752 -1.263279 1.581529 
1 1 1   17   25    5 o   14.793   0.7248  222.729   19.835  218.080   35.378  224.859   23.954   14.646   1.2077   14.941   0.8016 -0.2944574 1.449573 
1 1 1   17   25    6 o   37.358   0.5932  1407.69   44.294  1365.82   62.995  1448.64   62.293   36.802   0.8559   37.914   0.8215 -1.111809 1.186328 
1 1 1   17   25    7 o   26.418   0.5479  703.878   28.897  659.351   41.055  747.596   40.680   25.582   0.8024   27.254   0.7463 -1.671833 1.095832 
1 1 1   17   25    8 o   7.0644   0.9469   53.401   12.872   33.465   18.192   73.389   18.216   5.6194   1.5622   8.5094   1.0704 -2.889955 1.893740 
1 1 1   17   25    9 o   14.553   0.5779  213.262   16.797  218.066   24.488  208.994   23.084   14.705   0.8326   14.400   0.8015 0.3047256 1.155707 
1 1 1   17   25   10 o   5.0329   1.1140   26.186   12.995   34.438   16.986   14.540   20.179   5.6849   1.4796   4.3808   1.6659 1.304095 2.228095 
1 1 1   17   25   11 o   3.7731   1.0859   6.4793   12.740   8.4117   16.411   3.5478   20.213   3.7476   1.4807   3.7987   1.5889 -0.5119467E-01 2.171844 
1 1 1   17   25   12 o   25.263   0.5557  643.681   28.059  614.349   39.603  673.246   39.759   24.681   0.8023   25.846   0.7692 -1.164843 1.111446 
1 1 1   17   25   13 o   22.608   0.6437  508.367   28.139  484.914   35.167  550.105   46.913   21.924   0.8020   23.293   1.0070 -1.368511 1.287383 
1 1 1   17   25   14 o   9.9994   0.8820  105.280   16.573  112.189   20.644   92.757   27.793   10.517   0.9815   9.4815   1.4656 1.035705 1.763907 
1 1 1   17   25   15 o   21.750   0.6640  474.200   27.652  461.487   34.248  498.007   46.866   21.376   0.8011   22.124   1.0592 -0.7481556 1.327991 
1 1 1   17   25   16 o   10.784   0.8853  120.211   17.920  122.268   21.980  116.135   30.944   10.970   1.0018   10.598   1.4599 0.3721266 1.770619 
1 1 1   17   25   17 o   9.7919   0.9836  102.832   17.439  108.304   21.510   92.335   29.790   10.313   1.0429   9.2710   1.6679 1.041854 1.967129 
1 1 1   17   25   18 o   9.5625   1.0269  100.928   17.279  109.238   21.058   83.802   30.232   10.356   1.0167   8.7689   1.7845 1.587322 2.053793 
1 1 1   17   25   19 o   18.858   0.7003  358.508   24.998  350.657   30.606  374.240   43.324   18.605   0.8225   19.110   1.1335 -0.5052624 1.400511 
1 1 1   17   25   20 o   5.9479   1.1745   26.601   15.790   4.6559   19.121   73.659   28.000   3.7235   1.5503   8.1723   1.7647 -4.448842 2.349007 
1 1 1   17   25   21 o   8.8292   1.0423   75.907   17.258   58.704   21.008  111.610   30.265   7.3562   1.4792   10.302   1.4688 -2.945954 2.084579 
1 1 1   17   25   22 o   3.8906   1.1686  -4.7572   14.811 -14.4214   17.450   20.142   28.010   2.7775   1.2928   5.0038   1.9470 -2.226276 2.337136 
1 1 1   17   25   23 o   13.002   0.7988  165.336   19.913  143.213   24.323  210.305   34.678   11.794   1.0312   14.210   1.2201 -2.416551 1.597507 
1 1 1   17   25   24 o   7.0982   1.3682   57.508   20.981   81.530   30.079   34.748   29.279   8.4679   1.8295   5.7285   2.0350 2.739417 2.736477 
1 1 1   17   25   25 o   18.166   0.8581  346.203   31.155  332.198   44.116  360.138   44.005   17.781   1.2406   18.552   1.1860 -0.7712288 1.716254 
1 1 1   17   25   26 f   9.2479   1.0771   98.010   17.456  105.218   21.151   82.612   30.914   10.059   1.0513   8.4366   1.8802 1.622602 2.154141 
1 1 1   17   25   27 o   10.083   1.1265  123.555   19.492   84.971   33.339  143.596   24.027   8.4253   2.0071   11.740   1.0233 -3.314537 2.252955 
1 1 1   17   25   28 o   8.5042   1.1579   86.481   17.713   70.302   31.035   94.297   21.571   7.5735   2.0140   9.4349   1.1431 -1.861352 2.315832 
1 1 1   17   25   29 o   7.7053   1.1997   71.309   17.560   64.507   29.904   74.890   21.695   7.1370   2.0096   8.2736   1.3111 -1.136667 2.399493 
1 1 1   17   25   30 o   2.4245   0.8129 -16.4815   10.775  -8.9914   14.476 -25.7870   16.136   2.5851   1.1943   2.2639   1.1031 0.3212452 1.625804 
1 1 1   17   25   31 o   12.061   0.7861  145.354   17.898  123.716   21.445  195.013   32.488   10.783   0.9944   13.340   1.2177 -2.556334 1.572154 
1 1 1   17   25   32 o   13.062   0.7588  182.876   16.586  180.944   18.901  189.342   34.583   13.201   0.7159   12.923   1.3381 0.2781954 1.517526 
1 1 1   17   25   33 o   4.1380   1.1214   18.547   12.289   21.073   13.956   9.8338   25.925   4.2467   1.4086   4.0294   1.7452 0.2172451 2.242731 
1 1 1   17   25   34 o   2.9599   0.9525  -2.2486   11.507   3.1145   12.998 -21.6787   24.740   2.9212   1.2501   2.9986   1.4374 -0.7743239E-01 1.904916 
1 1 1   17   26    0 o   10.465   0.7936   97.928   15.449   77.147   18.207  151.374   29.199   8.7284   1.0430   12.203   1.1964 -3.474064 1.587186 
1 1 1   17   26    1 o   8.6383   0.9305   65.258   14.500   52.812   16.677  103.817   29.354   7.2113   1.1563   10.065   1.4582 -2.853977 1.861007 
1 1 1   17   26    2 o   7.8323   1.1055   68.736   16.016   50.654   26.967   78.590   19.907   6.8650   1.8997   8.7995   1.1311 -1.934494 2.210972 
1 1 1   17   26    3 o   11.602   0.7492  126.401   16.335  166.355   29.930  109.452   19.494   12.795   1.1696   10.408   0.9365 2.386737 1.498328 
1 1 1   17   26    4 f   4.9542   1.1009   26.257   13.211   1.2674   24.659   36.316   15.645   4.0604   1.7293   5.8480   1.3629 -1.787546 2.201780 
1 1 1   17   26    5 o   5.5205   1.2158   29.125   13.923   39.410   25.497   24.755   16.620   6.1298   1.8910   4.9112   1.5287 1.218596 2.431664 
1 1 1   17   26    6 o   15.332   0.5743  237.152   17.602  230.355   25.016  243.817   24.772   15.112   0.8277   15.552   0.7964 -0.4402761 1.148641 
1 1 1   17   26    7 o   11.618   0.6613  136.307   15.331  123.949   21.265  149.685   22.125   11.067   0.9607   12.169   0.9091 -1.102386 1.322655 
1 1 1   17   26    8 o   12.672   0.6206  165.027   15.444  135.936   22.550  190.731   21.196   11.587   0.9731   13.757   0.7704 -2.169856 1.241141 
1 1 1   17   26    9 o   14.255   0.5810  204.427   16.538  216.423   24.224  193.954   22.634   14.645   0.8270   13.865   0.8162 0.7793951 1.161976 
1 1 1   17   26   10 o   10.802   0.6825  118.142   14.729  125.537   21.018  111.006   20.646   11.137   0.9436   10.467   0.9863 0.6701412 1.364988 
1 1 1   17   26   11 o   23.610   0.5522  562.640   26.051  533.060   36.783  592.412   36.901   22.982   0.8003   24.238   0.7612 -1.256271 1.104486 
1 1 1   17   26   12 o   6.7119   1.0471   47.934   13.625   44.754   18.287   51.902   20.427   6.4658   1.4499   6.9580   1.5112 -0.4922357 2.094242 
1 1 1   17   26   13 o   3.1676   0.9330  -8.1884   11.652   13.990   16.169 -32.1490   16.806   4.0786   1.5035   2.2566   1.1052 1.822040 1.866025 
1 1 1   17   26   14 o   5.5460   1.0292   32.324   12.777   52.192   17.934   11.845   18.208   7.0182   1.3263   4.0737   1.5740 2.944576 2.058321 
1 1 1   17   26   15 o   6.7236   0.9768   50.094   13.311   78.838   18.664   20.345   18.988   8.7949   1.0611   4.6524   1.6403 4.142496 1.953575 
1 1 1   17   26   16 o   8.2000   0.9115   70.355   14.487   60.041   20.317   81.024   20.663   7.5060   1.4050   8.8940   1.1616 -1.388003 1.823053 
1 1 1   17   26   17 o   5.7076   1.1405   35.410   13.721   40.577   18.681   29.358   20.218   6.1174   1.5306   5.2977   1.6911 0.8197837 2.280908 
1 1 1   17   26   18 o   17.558   0.5908  312.854   20.740  310.114   28.935  315.748   29.742   17.481   0.8276   17.635   0.8433 -0.1531830 1.181542 
1 1 1   17   26   19 o   17.780   0.5935  322.280   21.019  289.460   29.763  354.936   29.688   16.859   0.8827   18.701   0.7937 -1.842016 1.187087 
1 1 1   17   26   20 o   8.9013   1.0570   84.740   17.349   84.554   21.403   85.097   29.625   9.0373   1.1842   8.7653   1.7512 0.2720013 2.113959 
1 1 1   17   26   21 o   4.6485   1.1403   19.729   15.098   35.278   18.382 -12.5036   26.466   5.6625   1.5690   3.6346   1.6550 2.027896 2.280503 
1 1 1   17   26   22 o   7.5079   1.1767   61.811   16.231   59.851   19.566   66.137   29.068   7.4306   1.3669   7.5852   1.9156 -0.1546617 2.353314 
1 1 1   17   26   23 o   11.226   0.8698  123.826   18.337  109.536   21.922  157.119   33.461   10.280   1.0662   12.171   1.3746 -1.891007 1.739641 
1 1 1   17   26   24 o   6.1286   1.2133   46.147   16.097   56.423   19.289   22.574   29.215   7.1727   1.3949   5.0845   1.9857 2.088223 2.426620 
1 1 1   17   26   25 o   9.5449   0.9662   90.171   17.474   75.983   21.011  121.998   31.469   8.4751   1.2396   10.615   1.4823 -2.139761 1.932315 
1 1 1   17   26   26 o   6.2923   1.2222   49.406   16.090   57.793   19.240   29.891   29.347   7.2223   1.3823   5.3623   2.0159 1.859943 2.444347 
1 1 1   17   26   27 o   5.6111   1.3963   36.596   19.456   36.091   28.031   37.065   27.026   5.5890   1.9905   5.6331   1.9588 -0.4413700E-01 2.792695 
1 1 1   17   26   28 f   3.9823   1.2249   4.0768   18.305  -0.9295   26.080   8.9379   25.699   3.8121   1.6969   4.1525   1.7668 -0.3404291 2.449758 
1 1 1   17   26   29 o   9.3994   1.1997  105.060   21.834  111.101   29.575   97.823   32.368   9.9014   1.4935   8.8974   1.8780 1.004086 2.399422 
1 1 1   17   26   30 o   3.6899   1.1090   5.0666   11.628   2.0129   12.971   17.564   26.240   2.9163   1.2484   4.4635   1.8332 -1.547240 2.217929 
1 1 1   17   26   31 o   4.4382   1.1051   23.672   12.004   27.821   13.364   6.3434   27.311   4.8671   1.3335   4.0093   1.7627 0.8577633 2.210293 
1 1 1   17   26   32 o   4.2191   1.1335   18.693   11.718   17.878   13.286   21.548   24.866   3.9694   1.3738   4.4688   1.8034 -0.4993622 2.267006 
1 1 1   17   27    0 o   18.545   0.6187  332.791   22.104  297.197   27.236  401.479   37.835   17.169   0.7932   19.920   0.9497 -2.751011 1.237317 
1 1 1   17   27    1 o   14.581   0.6880  203.753   18.859  183.954   22.606  249.076   34.202   13.501   0.8372   15.660   1.0920 -2.159081 1.376008 
1 1 1   17   27    2 o   23.479   0.6635  564.599   28.868  538.863   50.985  576.742   35.023   23.028   1.1070   23.931   0.7317 -0.9031963 1.327010 
1 1 1   17   27    3 o   23.089   0.6598  543.455   28.371  527.417   49.868  551.130   34.498   22.785   1.0943   23.392   0.7374 -0.6066475 1.319557 
1 1 1   17   27    4 o   23.985   0.6555  584.221   29.105  575.432   51.930  588.246   35.144   23.801   1.0909   24.169   0.7270 -0.3683434 1.311007 
1 1 1   17   27    5 o   33.963   0.7084  1173.82   44.908  1155.19   78.881  1182.75   54.625   33.680   1.1710   34.246   0.7976 -0.5654335 1.416833 
1 1 1   17   27    6 o   16.567   0.5661  276.724   18.748  265.811   26.213  288.152   26.824   16.231   0.8075   16.902   0.7935 -0.6709290 1.132105 
1 1 1   17   27    7 o   14.269   0.6050  205.424   17.200  181.618   23.828  231.320   24.852   13.402   0.8890   15.137   0.8209 -1.735374 1.210053 
1 1 1   17   27    8 o   13.349   0.6333  180.721   16.865  188.156   23.379  172.655   24.352   13.642   0.8568   13.055   0.9327 0.5870981 1.266510 
1 1 1   17   27    9 o   20.179   0.5402  411.521   21.751  399.293   31.564  422.579   30.017   19.886   0.7936   20.472   0.7331 -0.5861073 1.080411 
1 1 1   17   27   10 o   16.365   0.5557  270.000   18.138  275.708   26.752  265.143   24.676   16.520   0.8097   16.210   0.7612 0.3099861 1.111304 
1 1 1   17   27   11 o   16.776   0.5640  284.158   18.916  295.767   27.076  273.088   26.439   17.112   0.7911   16.440   0.8041 0.6718597 1.128048 
1 1 1   17   27   12 o   22.371   0.6859  503.493   28.657  522.115   50.932  494.866   34.665   22.611   1.1263   22.132   0.7831 0.4785480 1.371800 
1 1 1   17   27   13 o   12.813   0.6607  166.262   16.893  151.439   23.313  182.649   24.512   12.209   0.9548   13.417   0.9135 -1.208076 1.321378 
1 1 1   17   27   14 f   13.900   0.6243  196.140   17.335  186.374   24.576  205.811   24.456   13.550   0.9069   14.250   0.8581 -0.7001419 1.248505 
1 1 1   17   27   15 f   8.0701   0.8944   68.745   13.886   56.566   19.772   80.600   19.506   7.2676   1.4112   8.8726   1.0992 -1.605066 1.788789 
1 1 1   17   27   16 o   15.681   0.5975  249.644   18.720  265.073   26.777  234.894   26.181   16.160   0.8285   15.203   0.8611 0.9567661 1.194925 
1 1 1   17   27   17 o   5.8789   1.0842   36.895   13.513   21.296   18.547   54.542   19.727   4.6585   1.6225   7.0992   1.4387 -2.440744 2.168498 
1 1 1   17   27   18 o   23.048   0.5632  540.263   25.926  512.401   36.822  567.656   36.511   22.447   0.8202   23.649   0.7719 -1.201773 1.126306 
1 1 1   17   27   19 f   17.775   0.5833  321.682   20.737  316.676   29.253  326.739   29.400   17.635   0.8294   17.916   0.8205 -0.2814484 1.166681 
1 1 1   17   27   20 o   8.9944   0.8300   84.285   14.901   78.330   21.064   90.250   21.082   8.6633   1.2157   9.3256   1.1304 -0.6623125 1.660030 
1 1 1   17   27   21 o   4.2510   1.1230   14.550   13.132   6.6269   17.812   23.987   19.438   3.6788   1.5106   4.8232   1.6621 -1.144359 2.245991 
1 1 1   17   27   22 o   8.3402   0.8995   75.277   14.366   86.030   19.709   63.089   20.983   9.0983   1.0831   7.5822   1.4363 1.516106 1.798902 
1 1 1   17   27   23 o   12.900   0.8104  170.553   19.575  163.746   23.647  185.374   34.890   12.596   0.9386   13.203   1.3213 -0.6065979 1.620763 
1 1 1   17   27   24 o   6.1879   1.2233   45.921   15.645   51.276   19.069   34.894   27.365   6.7733   1.4513   5.6025   1.9697 1.170712 2.446669 
1 1 1   17   27   25 o   9.7130   1.0128  107.647   17.364  114.752   21.192   93.131   30.291   10.476   1.0115   8.9500   1.7550 1.525898 2.025560 
1 1 1   17   27   26 o   7.5980   1.1828   69.413   17.071   60.279   29.084   74.213   21.085   6.9304   1.9922   8.2657   1.2755 -1.335314 2.365549 
1 1 1   17   27   27 o   9.3276   1.1081  105.257   17.771   86.831   32.096  113.403   21.341   8.3186   1.9611   10.337   1.0323 -2.018024 2.216213 
1 1 1   17   27   28 o   9.6399   1.1926  110.036   22.446  119.992   32.115  100.529   31.384   10.201   1.5740   9.0784   1.7921 1.122933 2.385220 
1 1 1   17   27   29 o   8.2172   0.9753   69.516   13.419   62.428   15.221   94.238   28.427   7.6380   0.9964   8.7965   1.6770 -1.158522 1.950694 
1 1 1   17   27   30 o   3.1872   1.0328  -8.2166   11.309 -12.8795   12.530   12.265   26.260   2.2043   1.0472   4.1701   1.7805 -1.965763 2.065616 
1 1 1   17   27   31 o   7.1615   1.1325   60.865   13.151   58.862   14.616   69.383   30.138   7.3583   0.9932   6.9646   2.0356 0.3937283 2.264926 
1 1 1   17   28    0 o   4.4195   1.1588   14.491   12.304   11.644   14.319   22.527   24.059   3.7973   1.4119   5.0417   1.8378 -1.244338 2.317542 
1 1 1   17   28    1 o   9.6349   0.8393   91.647   15.017   86.755   17.937  103.111   27.458   9.2512   0.9694   10.019   1.3704 -0.7672825 1.678606 
1 1 1   17   28    2 o   13.480   0.7426  184.640   18.655  184.811   32.997  184.560   22.616   13.445   1.2271   13.515   0.8367 -0.7001114E-01 1.485164 
1 1 1   17   28    3 o   26.873   0.6660  729.800   33.402  737.456   59.082  726.203   40.494   26.912   1.0977   26.833   0.7546 0.7930374E-01 1.332004 
1 1 1   17   28    4 o   19.521   0.6734  385.595   24.215  388.460   43.831  384.336   29.050   19.521   1.1227   19.522   0.7441 -0.4711151E-03 1.346839 
1 1 1   17   28    5 o   18.583   0.6872  348.560   23.709  355.440   42.432  345.436   28.589   18.666   1.1366   18.500   0.7727 0.1661930 1.374346 
1 1 1   17   28    6 o   35.083   0.5838  1246.04   40.893  1188.76   58.563  1300.54   57.127   34.282   0.8541   35.885   0.7960 -1.602299 1.167525 
1 1 1   17   28    7 o   13.086   0.6199  173.956   16.139  193.907   22.798  153.913   22.850   13.850   0.8230   12.322   0.9272 1.528511 1.239815 
1 1 1   17   28    8 o   6.0599   1.0701   39.866   12.965   44.075   17.594   34.866   19.180   6.4173   1.4094   5.7026   1.6107 0.7147031 2.140290 
1 1 1   17   28    9 f   9.1843   0.7923   86.481   14.246   65.081   19.675  110.063   20.654   7.9644   1.2352   10.404   0.9926 -2.439738 1.584571 
1 1 1   17   28   10 o   30.482   0.5581  941.204   33.938  908.260   49.252  970.989   46.831   29.959   0.8220   31.005   0.7552 -1.045797 1.116251 
1 1 1   17   28   11 o   5.8439   0.9988   37.896   11.651   27.808   17.892   45.325   15.353   5.1412   1.5838   6.5466   1.2174 -1.405357 1.997602 
1 1 1   17   28   12 o   9.7005   0.7414   95.992   14.346  105.836   20.661   86.826   19.936   10.187   1.0141   9.2143   1.0818 0.9725046 1.482813 
1 1 1   17   28   13 o   21.698   0.5573  477.198   24.171  467.805   34.490  486.265   33.886   21.483   0.8027   21.914   0.7732 -0.4303818 1.114509 
1 1 1   17   28   14 o   16.332   0.6009  271.172   19.538  238.402   27.236  305.913   28.043   15.302   0.8899   17.361   0.8076 -2.059058 1.201788 
1 1 1   17   28   15 o   11.019   0.7136  124.939   15.562  103.586   21.812  147.074   22.208   10.035   1.0868   12.004   0.9250 -1.968504 1.427168 
1 1 1   17   28   16 o   5.0455   1.1279   26.967   12.806   23.364   18.029   30.636   18.192   4.7747   1.6014   5.3162   1.5887 -0.5415616 2.255769 
1 1 1   17   28   17 o   4.3068   1.1108   16.938   12.457   14.981   17.671   18.871   17.564   4.1804   1.5657   4.4332   1.5760 -0.2527256 2.221555 
1 1 1   17   28   18 o   3.9063   1.0775   10.175   12.316   4.1782   16.725   17.278   18.204   3.4704   1.4479   4.3421   1.5962 -0.8716960 2.155015 
1 1 1   17   28   19 o   18.052   0.5781  333.899   20.763  295.823   29.401  371.785   29.327   16.999   0.8648   19.104   0.7676 -2.104931 1.156268 
1 1 1   17   28   20 o   12.224   0.6876  154.559   16.624  127.087   23.195  183.578   23.839   11.073   1.0473   13.374   0.8913 -2.300445 1.375208 
1 1 1   17   28   21 o   6.5432   1.0631   47.832   13.617   46.713   19.000   49.014   19.527   6.4651   1.4986   6.6214   1.5082 -0.1562381 2.126194 
1 1 1   17   28   22 o   5.8318   1.1156   38.643   13.314   39.686   18.136   37.425   19.609   5.9285   1.5219   5.7351   1.6317 0.1934361 2.231256 
1 1 1   17   28   23 o   13.509   0.8021  194.452   20.031  198.023   24.304  186.888   35.372   13.846   0.8777   13.172   1.3427 0.6736784 1.604101 
1 1 1   17   28   24 o   10.920   0.8506  123.931   17.746  115.272   21.773  141.063   30.627   10.461   1.0407   11.379   1.3457 -0.9188232 1.701192 
1 1 1   17   28   25 f   13.130   0.8192  190.860   19.862  202.113   24.411  168.821   34.163   13.918   0.8770   12.343   1.3840 1.574941 1.638427 
1 1 1   17   28   26 o   9.7245   1.1557  126.158   18.678   72.843   32.833  151.668   22.712   7.4479   2.1088   12.001   0.9462 -4.553076 2.311331 
1 1 1   17   28   27 o   9.8583   0.7742  104.695   15.213   94.070   21.188  115.999   21.856   9.3140   1.1374   10.402   1.0505 -1.088426 1.548308 
1 1 1   17   28   28 o   6.6203   1.2150   48.494   15.666   33.820   18.843   81.349   28.195   5.2385   1.6273   8.0020   1.8048 -2.763469 2.430057 
1 1 1   17   28   29 o   3.1580   1.0127 -12.2251   10.977 -19.6581   12.240   18.324   24.813   1.9657   0.9585   4.3504   1.7842 -2.384705 2.025389 
1 1 1   17   28   30 f   7.0629   1.0860   53.760   12.734   47.680   14.255   77.783   28.333   6.5612   1.0863   7.5646   1.8807 -1.003418 2.171911 
1 1 1   17   29    0 o   9.4765   0.8316   88.262   14.859   81.769   17.934  102.481   26.539   8.9708   0.9996   9.9823   1.3293 -1.011529 1.663185 
1 1 1   17   29    1 f   14.594   0.6647  212.577   18.438  205.237   22.606  227.162   31.866   14.254   0.7930   14.935   1.0669 -0.6810188 1.329317 
1 1 1   17   29    2 o   16.653   0.6909  285.240   21.164  272.329   37.858  291.110   25.525   16.323   1.1596   16.983   0.7515 -0.6602631 1.381838 
1 1 1   17   29    3 o   13.148   0.7827  186.870   18.560  150.051   32.564  204.584   22.587   12.067   1.3493   14.229   0.7937 -2.161218 1.565406 
1 1 1   17   29    4 o   18.584   0.6945  361.349   23.626  324.246   41.868  378.684   28.618   17.798   1.1762   19.370   0.7387 -1.571756 1.388923 
1 1 1   17   29    5 o   22.971   0.6770  545.175   28.715  511.531   50.772  560.997   34.818   22.368   1.1349   23.574   0.7385 -1.206114 1.354057 
1 1 1   17   29    6 o   16.224   0.5638  266.257   18.290  261.441   25.988  270.984   25.744   16.076   0.8083   16.372   0.7863 -0.2958374 1.127625 
1 1 1   17   29    7 o   9.1696   0.7700   85.821   14.078   77.139   19.572   95.128   20.265   8.6826   1.1271   9.6566   1.0493 -0.9739971 1.539937 
1 1 1   17   29    8 o   21.666   0.5420  474.395   23.475  483.564   33.802  465.853   32.626   21.866   0.7729   21.466   0.7599 0.4001713 1.083935 
1 1 1   17   29    9 o   11.928   0.6557  144.881   15.623  150.548   21.885  138.993   22.310   12.172   0.8990   11.684   0.9548 0.4883108 1.311414 
1 1 1   17   29   10 o   11.979   0.6534  146.604   15.582  162.014   21.991  131.066   22.082   12.626   0.8709   11.333   0.9743 1.292627 1.306756 
1 1 1   17   29   11 o   15.656   0.5592  246.984   17.446  268.354   26.071  229.656   23.476   16.262   0.8016   15.050   0.7800 1.212324 1.118433 
1 1 1   17   29   12 o   12.471   0.6182  158.203   15.365  160.592   22.774  156.208   20.817   12.549   0.9074   12.394   0.8398 0.1551723 1.236421 
1 1 1   17   29   13 o   9.1993   0.7818   87.804   14.248   74.948   20.270  100.362   20.032   8.5070   1.1914   9.8916   1.0126 -1.384567 1.563538 
1 1 1   17   29   14 f   10.002   0.7594  103.521   15.117  111.688   21.009   94.753   21.768   10.431   1.0071   9.5737   1.1369 0.8571892 1.518771 
1 1 1   17   29   15 o   12.985   0.6450  172.506   16.737  171.607   23.173  173.487   24.201   12.956   0.8943   13.015   0.9297 -0.5924416E-01 1.290042 
1 1 1   17   29   16 o   5.7054   1.0487   36.036   12.611   49.733   17.760   22.106   17.911   6.7586   1.3609   4.6522   1.5959 2.106445 2.097405 
1 1 1   17   29   17 o   9.5099   0.7518   93.958   14.114  113.212   20.298   75.933   19.640   10.484   0.9680   8.5354   1.1505 1.948990 1.503549 
1 1 1   17   29   18 o   4.8280   1.0269   23.815   12.131   5.6544   17.515   40.558   16.818   3.5974   1.4896   6.0585   1.4138 -2.461143 2.053729 
1 1 1   17   29   19 o   6.4889   1.0204   46.366   13.412   30.108   18.702   63.583   19.245   5.2149   1.6214   7.7629   1.2395 -2.548052 2.040882 
1 1 1   17   29   20 o   9.4275   0.7838   92.959   14.737   83.856   20.439  102.815   21.268   8.9337   1.1439   9.9214   1.0718 -0.9877758 1.567610 
1 1 1   17   29   21 o   3.5210   0.9552   0.4862   11.955   23.247   15.978 -28.4602   18.019   4.6237   1.5059   2.4183   1.1755 2.205408 1.910392 
1 1 1   17   29   22 o   7.3494   0.9347   59.139   13.425   53.426   18.603   65.349   19.393   6.8972   1.3965   7.8017   1.2429 -0.9045982 1.869476 
1 1 1   17   29   23 o   6.8717   1.1560   58.111   15.471   64.282   18.825   45.272   27.152   7.7063   1.2214   6.0371   1.9629 1.669190 2.311925 
1 1 1   17   29   24 o   8.0833   1.0739   72.987   15.832   69.406   19.083   80.893   28.354   8.0068   1.1917   8.1598   1.7869 -0.1529770 2.147822 
1 1 1   17   29   25 o   14.231   0.7827  219.388   20.719  222.336   25.266  213.335   36.203   14.573   0.8669   13.889   1.3034 0.6847010 1.565315 
1 1 1   17   29   26 o   3.3539   1.0649  -1.5001   14.030  -0.5705   16.978  -3.5023   24.917   3.1268   1.3816   3.5810   1.6208 -0.4541953 2.129753 
1 1 1   17   29   27 o   7.1495   1.1903   60.577   15.949   53.171   19.387   76.087   28.055   6.6459   1.4948   7.6530   1.8527 -1.007164 2.380557 
1 1 1   17   29   28 o   5.2634   1.2399   36.059   14.891   36.855   17.956   34.305   26.648   5.4154   1.5679   5.1115   1.9211 0.3038659 2.479716 
1 1 1   17   30    0 o   15.240   0.6338  240.683   18.522  255.518   23.550  216.618   29.993   15.904   0.7404   14.576   1.0289 1.328766 1.267566 
1 1 1   17   30    1 o   19.629   0.6173  387.732   23.336  379.578   29.159  402.255   38.918   19.380   0.7523   19.878   0.9789 -0.4982109 1.234587 
1 1 1   17   30    2 o   7.7509   1.0734   75.129   14.640   38.699   26.472   91.182   17.572   6.0305   1.9361   9.4714   0.9277 -3.440843 2.146854 
1 1 1   17   30    3 o   4.4549   1.1776   13.660   13.126   26.707   24.501   8.4079   15.546   5.2563   1.8621   3.6536   1.4419 1.602654 2.355142 
1 1 1   17   30    4 o   3.8203   1.1314   2.5639   13.585   11.909   24.445  -1.6118   16.340   4.4608   1.7923   3.1798   1.3814 1.280989 2.262835 
1 1 1   17   30    5 o   11.901   0.8626  152.878   18.654  128.268   32.703  164.747   22.711   11.073   1.4767   12.729   0.8921 -1.655673 1.725243 
1 1 1   17   30    6 o   7.6152   0.8792   61.418   12.846   48.390   18.111   74.609   18.224   6.6999   1.3968   8.5306   1.0681 -1.830730 1.758408 
1 1 1   17   30    7 o   9.2500   0.7380   87.738   13.627   94.790   19.416   80.893   19.130   9.6238   1.0087   8.8761   1.0776 0.7477913 1.476061 
1 1 1   17   30    8 o   5.2435   1.0893   29.252   12.340   22.527   17.003   36.735   17.936   4.6901   1.5547   5.7970   1.5261 -1.106907 2.178582 
1 1 1   17   30    9 o   4.3331   1.0917   17.627   11.993   20.590   16.696   14.469   17.239   4.5320   1.5409   4.1341   1.5468 0.3978415 2.183401 
1 1 1   17   30   10 o   8.0052   0.8367   66.362   13.394   67.501   18.980   65.232   18.904   8.0755   1.1752   7.9349   1.1912 0.1405544 1.673317 
1 1 1   17   30   11 o   6.7074   0.9934   48.777   13.209   32.442   18.493   65.790   18.873   5.4496   1.5950   7.9653   1.1847 -2.515660 1.986861 
1 1 1   17   30   12 o   5.9135   0.9859   37.384   11.419   45.666   17.562   31.318   15.030   6.4721   1.3976   5.3549   1.3909 1.117203 1.971824 
1 1 1   17   30   13 f   2.5504   0.8365 -10.7939   10.038 -12.7766   15.749  -9.4373   13.027   2.6430   1.2295   2.4578   1.1346 0.1852047 1.673032 
1 1 1   17   30   14 f   12.953   0.6175  171.504   15.983  180.785   23.184  163.098   22.065   13.287   0.8724   12.620   0.8742 0.6672850 1.235074 
1 1 1   17   30   15 o   20.227   0.5600  418.694   22.557  375.914   31.958  461.166   31.843   19.173   0.8334   21.282   0.7481 -2.108860 1.119951 
1 1 1   17   30   16 o   6.6544   0.9952   51.249   13.420   74.979   18.366   24.067   19.657   8.4902   1.0816   4.8186   1.6708 3.671608 1.990349 
1 1 1   17   30   17 o   7.0957   0.9634   55.139   13.167   50.496   18.274   60.153   18.989   6.7631   1.3973   7.4282   1.3268 -0.6651216 1.926875 
1 1 1   17   30   18 o   10.629   0.6869  117.667   14.534  108.097   20.929  126.582   20.199   10.188   1.0272   11.071   0.9123 -0.8833675 1.373773 
1 1 1   17   30   19 o   3.3301   0.9467  -1.9193   11.459   18.839   16.056 -23.4722   16.360   4.2918   1.5088   2.3685   1.1438 1.923297 1.893349 
1 1 1   17   30   20 o   6.8565   0.9834   52.868   13.020   56.567   18.301   49.076   18.528   7.1351   1.3314   6.5779   1.4476 0.5571618 1.966776 
1 1 1   17   30   21 o   10.231   0.7193  110.887   14.646  123.080   20.739   98.757   20.685   10.825   0.9579   9.6376   1.0731 1.187161 1.438506 
1 1 1   17   30   22 f   11.073   0.7014  130.258   15.348  107.799   21.612  153.109   21.799   10.052   1.0750   12.093   0.9013 -2.040709 1.402828 
1 1 1   17   30   23 o   8.2988   1.0424   78.637   15.909   78.252   19.582   79.386   27.288   8.5076   1.1508   8.0901   1.7383 0.4174938 2.084746 
1 1 1   17   30   24 o   6.0025   1.2075   44.696   14.740   45.138   17.994   43.792   25.698   6.1717   1.4774   5.8334   1.9103 0.3382492 2.414947 
1 1 1   17   30   25 f   4.3729   1.2622   17.583   17.615   24.224   25.054   11.090   24.770   4.6737   1.8349   4.0722   1.7337 0.6014943 2.524425 
1 1 1   17   30   26 o   6.9844   1.1629   58.648   15.477   51.240   19.246   72.206   26.035   6.4791   1.5127   7.4897   1.7667 -1.010618 2.325835 
1 1 1   17   30   27 o   7.6179   1.0942   64.173   15.855   45.553   19.257  103.371   27.939   5.9852   1.5840   9.2507   1.5101 -3.265404 2.188481 
1 1 1   17   31    0 o   12.596   0.6341  158.654   15.770  143.846   20.415  180.570   24.835   11.891   0.8584   13.302   0.9335 -1.410990 1.268201 
1 1 1   17   31    1 o   7.2830   0.9713   55.369   13.183   53.183   16.215   59.630   22.642   7.1848   1.1284   7.3813   1.5813 -0.1964955 1.942684 
1 1 1   17   31    2 o   13.475   0.7258  184.595   18.196  190.503   32.492  181.895   21.962   13.570   1.1972   13.379   0.8208 0.1914272 1.451531 
1 1 1   17   31    3 o   22.804   0.6679  540.057   27.903  508.835   50.040  554.144   33.613   22.216   1.1262   23.393   0.7184 -1.177500 1.335878 
1 1 1   17   31    4 o   12.499   0.8576  177.352   18.680  126.135   33.105  201.275   22.625   10.924   1.5153   14.075   0.8038 -3.150890 1.715260 
1 1 1   17   31    5 o   10.404   0.8600  107.559   16.948  127.258   30.054   98.373   20.523   11.025   1.3630   9.7830   1.0489 1.241605 1.719904 
1 1 1   17   31    6 o   23.670   0.5429  570.202   25.632  538.006   36.847  600.393   35.681   23.005   0.8008   24.335   0.7331 -1.329390 1.085729 
1 1 1   17   31    7 o   9.8448   0.7136   99.704   14.007   90.636   19.771  108.843   19.848   9.3830   1.0535   10.307   0.9629 -0.9236364 1.427271 
1 1 1   17   31    8 o   15.984   0.5602  259.663   17.898  267.358   25.906  252.636   24.756   16.208   0.7991   15.760   0.7854 0.4479227 1.120477 
1 1 1   17   31    9 o   4.3959   1.0906   18.979   11.872   17.684   16.778   20.276   16.801   4.3033   1.5392   4.4886   1.5453 -0.1852770 2.181114 
1 1 1   17   31   10 o   14.202   0.5924  206.133   16.814  203.667   24.147  208.456   23.427   14.113   0.8555   14.291   0.8197 -0.1778688 1.184756 
1 1 1   17   31   11 o   9.4142   0.7281   91.623   13.707   89.544   19.376   93.705   19.393   9.3039   1.0413   9.5246   1.0180 -0.2207565 1.456255 
1 1 1   17   31   12 o   10.729   0.6831  118.900   14.616  127.114   20.486  110.383   20.860   11.121   0.9210   10.336   1.0091 0.7855864 1.366214 
1 1 1   17   31   13 o   7.8364   0.7713   63.797   11.918   64.529   18.491   63.277   15.587   7.8495   1.1778   7.8234   0.9962 0.2607536E-01 1.542627 
1 1 1   17   31   14 o   3.2260   0.8778   2.3606   9.8332 -21.6622   15.870   17.330   12.528   2.3749   1.1418   4.0771   1.3337 -1.702203 1.755689 
1 1 1   17   31   15 o   6.9336   0.9439   52.607   12.602   56.343   18.338   49.265   17.347   7.1752   1.3268   6.6920   1.3428 0.4832296 1.887715 
1 1 1   17   31   16 o   4.4884   1.0411   17.971   12.301   0.4322   17.093   36.809   17.715   3.2775   1.4183   5.6994   1.5244 -2.421852 2.082175 
1 1 1   17   31   17 o   6.8651   1.0009   52.472   13.267   47.244   18.064   58.594   19.550   6.4792   1.4321   7.2510   1.3988 -0.7718120 2.001866 
1 1 1   17   31   18 o   13.209   0.6263  181.307   16.540  175.847   23.338  186.817   23.445   13.003   0.8974   13.416   0.8738 -0.4129114 1.252535 
1 1 1   17   31   19 o   4.2061   1.0661   18.209   11.424   21.868   16.657   14.959   15.698   4.4660   1.5386   3.9462   1.4762 0.5197678 2.132284 
1 1 1   17   31   20 o   14.136   0.6008  207.907   16.954  212.882   24.836  203.566   23.201   14.281   0.8696   13.991   0.8291 0.2892132 1.201509 
1 1 1   17   31   21 f   6.1879   1.0751   43.566   12.299   41.331   14.569   49.109   22.942   6.0600   1.2438   6.3158   1.7538 -0.2557735 2.150102 
1 1 1   17   31   22 o   17.742   0.7036  335.597   23.679  335.353   29.280  336.058   40.258   17.914   0.8173   17.571   1.1456 0.3426857 1.407208 
1 1 1   17   31   23 o   7.1596   1.1282   61.024   15.005   57.857   18.297   67.529   26.221   7.0661   1.3438   7.2531   1.8127 -0.1869402 2.256451 
1 1 1   17   31   24 o   3.1601   1.0137  -9.0928   12.912 -17.9849   15.557   10.590   23.146   2.3690   1.1367   3.9512   1.6789 -1.582232 2.027492 
1 1 1   17   31   25 o   3.6019   1.0416 -10.7554   13.072 -31.8432   15.797   35.036   23.279   2.0608   1.0210   5.1430   1.8159 -3.082233 2.083204 
1 1 1   17   32    0 o   17.948   0.5889  326.356   20.749  318.581   26.757  338.086   32.864   17.711   0.7554   18.185   0.9036 -0.4739704 1.177750 
1 1 1   17   32    1 o   15.264   0.6054  240.008   18.086  250.143   23.596  225.570   28.161   15.693   0.7518   14.834   0.9492 0.8586941 1.210840 
1 1 1   17   32    2 o   8.8363   0.9516   81.799   15.134   86.517   27.334   79.713   18.173   8.8766   1.5985   8.7961   1.0330 0.8045673E-01 1.903226 
1 1 1   17   32    3 o   15.571   0.7366  263.146   20.549  218.251   36.748  283.571   24.787   14.436   1.2728   16.706   0.7419 -2.269960 1.473220 
1 1 1   17   32    4 o   12.452   0.7745  159.177   17.868  164.539   32.129  156.777   21.499   12.522   1.2829   12.382   0.8682 0.1399603 1.549069 
1 1 1   17   32    5 o   21.737   0.6613  481.995   26.528  493.704   47.977  476.838   31.838   21.817   1.0995   21.657   0.7350 0.1599560 1.322579 
1 1 1   17   32    6 o   16.318   0.5612  271.582   18.308  282.244   25.986  261.072   25.797   16.641   0.7808   15.995   0.8064 0.6463795 1.122455 
1 1 1   17   32    7 o   8.3708   0.8086   73.625   13.366   85.749   18.786   61.193   19.022   9.1063   1.0315   7.6353   1.2457 1.471039 1.617290 
1 1 1   17   32    8 o   17.318   0.5502  305.847   19.029  306.143   27.689  305.582   26.196   17.317   0.7995   17.320   0.7562 -0.2792358E-02 1.100476 
1 1 1   17   32    9 o   10.455   0.6744  112.744   14.088  108.325   20.042  117.060   19.806   10.244   0.9782   10.666   0.9285 -0.4215593 1.348707 
1 1 1   17   32   10 o   9.2785   0.7426   89.893   13.596  107.486   19.398   72.906   19.061   10.207   0.9502   8.3498   1.1414 1.857318 1.485171 
1 1 1   17   32   11 o   7.1647   0.8882   54.990   12.471   56.399   17.687   53.597   17.587   7.3167   1.2087   7.0127   1.3019 0.3040624 1.776459 
1 1 1   17   32   12 o   3.2682   0.9783   2.5342   11.098   5.2290   15.426  -0.3565   15.977   3.3882   1.4001   3.1482   1.3668 0.2399192 1.956622 
1 1 1   17   32   13 f   6.4317   0.9891   46.010   12.760   30.778   17.935   61.624   18.158   5.2305   1.5807   7.6330   1.1894 -2.402556 1.978216 
1 1 1   17   32   14 o   11.958   0.6111  148.105   14.465  144.055   21.898  151.241   19.266   11.783   0.9292   12.133   0.7939 -0.3496399 1.222187 
1 1 1   17   32   15 o   6.4360   0.9145   46.308   11.318   40.895   17.661   50.080   14.743   5.9804   1.4837   6.8916   1.0696 -0.9112525 1.829027 
1 1 1   17   32   16 o   8.8063   0.7199   81.599   12.635   84.848   18.797   78.921   17.065   8.9509   1.0500   8.6616   0.9851 0.2893057 1.439774 
1 1 1   17   32   17 o   15.211   0.5902  240.769   17.939  232.754   25.611  248.490   25.136   14.947   0.8567   15.476   0.8121 -0.5285053 1.180465 
1 1 1   17   32   18 o   5.5171   1.0521   34.787   12.467   20.927   17.044   50.736   18.283   4.3920   1.5534   6.6422   1.4193 -2.250268 2.104199 
1 1 1   17   32   19 o   7.4516   1.0276   62.546   13.191   61.310   15.313   66.103   25.976   7.5930   1.0083   7.3102   1.7908 0.2827706 2.055185 
1 1 1   17   32   20 o   7.1270   0.9623   53.883   12.448   45.525   14.883   73.348   22.713   6.3531   1.2156   7.9009   1.4920 -1.547788 1.924525 
1 1 1   17   32   21 o   6.4732   1.0545   48.740   12.367   46.627   14.600   54.104   23.266   6.4278   1.1792   6.5187   1.7485 -0.9093094E-01 2.108953 
1 1 1   17   32   22 o   5.8692   1.1360   44.842   13.978   51.364   17.574   33.614   23.059   6.6008   1.3758   5.1376   1.8080 1.463211 2.271947 
1 1 1   17   32   23 o   4.4641   1.1849   23.745   14.588   28.562   18.705   16.266   23.306   4.7732   1.6310   4.1549   1.7193 0.6182389 2.369797 
1 1 1   17   33    0 o   11.954   0.6647  148.807   15.360  154.734   19.625  139.434   24.676   12.312   0.7969   11.596   1.0640 0.7162323 1.329357 
1 1 1   17   33    1 o   21.239   0.5893  455.879   24.670  430.766   31.915  493.165   38.888   20.552   0.7764   21.926   0.8868 -1.373520 1.178657 
1 1 1   17   33    2 o   16.386   0.5213  274.198   17.004  263.023   24.976  283.853   23.214   16.057   0.7777   16.715   0.6944 -0.6571217 1.042620 
1 1 1   17   33    3 o   10.358   0.8081  107.964   15.299  122.296   28.753  102.304   18.069   10.739   1.3388   9.9774   0.9055 0.7612791 1.616219 
1 1 1   17   33    4 f   4.0147   1.1098   11.990   11.839   14.038   22.649   11.220   13.887   4.3636   1.7346   3.6658   1.3849 0.6978292 2.219617 
1 1 1   17   33    5 o   11.776   0.7957  149.436   17.054  132.753   30.278  157.188   20.640   11.166   1.3559   12.387   0.8331 -1.221158 1.591374 
1 1 1   17   33    6 o   14.705   0.5738  221.641   16.853  214.254   24.182  228.617   23.500   14.455   0.8364   14.954   0.7858 -0.4984121 1.147624 
1 1 1   17   33    7 o   4.1472   1.0701   16.089   11.544   13.547   15.792   19.007   16.918   3.9323   1.4787   4.3621   1.5472 -0.4297881 2.140167 
1 1 1   17   33    8 o   7.7980   0.8214   63.865   12.796   60.000   17.690   68.107   18.532   7.5475   1.1719   8.0484   1.1513 -0.5008860 1.642770 
1 1 1   17   33    9 o   5.3476   1.0126   32.009   11.375   22.213   16.091   41.796   16.083   4.5553   1.5126   6.1398   1.3468 -1.584438 2.025281 
1 1 1   17   33   10 o   11.811   0.6244  144.489   14.702  137.543   21.306  150.802   20.313   11.521   0.9246   12.101   0.8393 -0.5797920 1.248750 
1 1 1   17   33   11 o   8.5175   0.7579   76.330   12.841   86.385   18.400   66.781   17.930   9.0872   1.0124   7.9477   1.1280 1.139506 1.515717 
1 1 1   17   33   12 o   4.8943   1.0058   26.013   11.468   41.444   16.246   10.690   16.189   6.0622   1.3719   3.7264   1.4712 2.335759 2.011625 
1 1 1   17   33   13 o   5.0331   1.0557   29.079   11.647   21.788   16.641   36.082   16.308   4.4694   1.5380   5.5969   1.4464 -1.127474 2.111309 
1 1 1   17   33   14 o   12.395   0.6199  160.781   15.321  151.093   22.037  169.845   21.316   12.008   0.9176   12.783   0.8338 -0.7742910 1.239808 
1 1 1   17   33   15 o   4.4673   0.9984   22.698   10.011   19.429   15.689   24.943   13.002   4.2513   1.4916   4.6832   1.3274 -0.4318914 1.996720 
1 1 1   17   33   16 o   3.5524   0.9285   12.048   8.7410   13.032   12.329   11.053   12.395   3.6278   1.3166   3.4770   1.3096 0.1508665 1.856976 
1 1 1   17   33   17 o   6.6283   0.9191   51.786   11.438   58.820   14.583   40.539   18.440   7.4401   0.9800   5.8165   1.5551 1.623621 1.838123 
1 1 1   17   33   18 o   9.6829   0.8367  100.549   14.117   97.845   16.336  108.523   28.055   9.6474   0.8466   9.7183   1.4434 -0.7093620E-01 1.673404 
1 1 1   17   33   19 o   4.2836   1.1157   20.523   11.975   22.703   13.740   13.634   24.421   4.4087   1.3927   4.1585   1.7434 0.2502365 2.231360 
1 1 1   17   33   20 o   6.8316   1.0767   57.679   13.109   59.330   15.246   52.995   25.674   7.3898   1.0315   6.2734   1.8902 1.116363 2.153343 
1 1 1   17   33   21 o   4.4539   1.0804   18.532   11.580   7.9916   14.000   41.362   20.604   3.2837   1.3427   5.6242   1.6930 -2.340508 2.160852 
1 1 1   17   34    0 o   5.5843   0.9762   38.848   11.731   50.601   14.157   13.099   20.955   6.9752   1.0148   4.1934   1.6680 2.781802 1.952450 
1 1 1   17   34    1 o   18.707   0.5889  354.528   21.680  333.229   27.928  386.822   34.390   18.043   0.7739   19.370   0.8877 -1.326628 1.177708 
1 1 1   17   34    2 o   7.6219   0.8537   63.710   12.301   71.321   16.306   53.656   18.741   8.2864   0.9839   6.9575   1.3954 1.328893 1.707368 
1 1 1   17   34    3 o   9.5657   0.7652   84.000   13.145  125.084   26.673   70.822   15.106   10.855   1.2286   8.2763   0.9126 2.578870 1.530448 
1 1 1   17   34    4 o   12.185   0.7416  153.368   16.132  159.622   30.876  151.019   18.920   12.234   1.2619   12.136   0.7795 0.9814644E-01 1.483210 
1 1 1   17   34    5 o   3.2034   1.0034  -1.7422   12.107  -8.6009   21.961   1.2524   14.511   3.3276   1.5122   3.0793   1.3194 0.2483084 2.006880 
1 1 1   17   34    6 o   8.4375   0.7794   77.625   12.203  102.571   17.255   52.665   17.260   9.9626   0.8660   6.9123   1.2961 3.050367 1.558814 
1 1 1   17   34    7 o   15.863   0.6541  256.779   20.185  241.491   25.423  282.851   33.199   15.295   0.8311   16.431   1.0103 -1.135794 1.308195 
1 1 1   17   34    8 o   10.030   0.8095  103.092   15.574   93.487   19.125  121.996   26.831   9.4293   1.0141   10.630   1.2621 -1.200430 1.619041 
1 1 1   17   34    9 o   3.3100   0.9765   3.8761   10.915  -1.8054   14.909   10.439   16.024   2.9384   1.2967   3.6816   1.4604 -0.7431688 1.953036 
1 1 1   17   34   10 o   12.715   0.5979  168.020   15.184  179.933   21.786  156.767   21.175   13.163   0.8276   12.266   0.8631 0.8964615 1.195750 
1 1 1   17   34   11 o   13.308   0.5917  185.134   15.658  172.003   22.825  196.806   21.520   12.827   0.8898   13.790   0.7803 -0.9631157 1.183456 
1 1 1   17   34   12 o   12.802   0.6008  172.055   15.262  154.385   22.132  188.076   21.073   12.131   0.9122   13.473   0.7820 -1.342133 1.201523 
1 1 1   17   34   13 o   4.5383   1.0063   23.062   9.9722   21.272   12.741   25.893   16.022   4.3408   1.3364   4.7358   1.5047 -0.3949695 2.012506 
1 1 1   17   34   14 o   3.7874   1.0632   10.003   10.800   6.4456   12.565   20.064   21.131   3.1524   1.2785   4.4223   1.6992 -1.269868 2.126467 
1 1 1   17   34   15 o   6.8245   1.0096   52.108   12.448   48.062   14.849   61.672   22.831   6.5465   1.1774   7.1024   1.6404 -0.5559106 2.019198 
1 1 1   17   34   16 o   5.1836   0.9727   32.890   10.843   43.323   14.474   19.548   16.368   6.1680   1.2165   4.1992   1.5181 1.968850 1.945379 
1 1 1   17   34   17 o   6.7672   0.9233   59.309   11.972   83.301   15.734   26.311   18.452   8.8563   0.8883   4.6781   1.6190 4.178211 1.846668 
1 1 1   17   34   18 o   4.1233   0.9740   17.943   9.9495   8.5038   13.299   29.941   14.994   3.2835   1.3210   4.9630   1.4315 -1.679520 1.947923 
1 1 1   17   34   19 o   5.4087   1.0943   27.746   12.194   13.947   14.233   65.821   23.642   3.6776   1.3989   7.1398   1.6831 -3.462215 2.188601 
1 1 1   17   35    0 o   11.862   0.7099  150.141   16.382  159.643   21.329  136.473   25.582   12.404   0.8598   11.321   1.1299 1.083433 1.419787 
1 1 1   17   35    1 o   5.7734   1.0525   35.088   12.523   20.955   15.877   58.364   20.374   4.3994   1.5026   7.1473   1.4743 -2.747816 2.105098 
1 1 1   17   35    2 o   12.485   0.6590  161.997   16.250  156.355   21.222  169.996   25.267   12.262   0.8653   12.708   0.9941 -0.4460516 1.317979 
1 1 1   17   35    3 o   11.282   0.8138  145.620   14.874  118.882   30.335  154.083   17.067   10.311   1.4710   12.252   0.6965 -1.940475 1.627519 
1 1 1   17   35    4 o   9.9282   0.7755   96.395   13.297  123.840   27.998   88.402   15.109   10.625   1.3175   9.2311   0.8184 1.394040 1.551004 
1 1 1   17   35    5 o   8.4170   0.8952   71.228   13.727   93.045   26.583   63.295   16.030   9.1109   1.4588   7.7231   1.0378 1.387887 1.790307 
1 1 1   17   35    6 o   6.9999   0.8589   54.635   11.500   41.528   16.355   67.451   16.172   6.0189   1.3871   7.9809   1.0132 -1.962058 1.717765 
1 1 1   17   35    7 o   6.2222   0.9245   43.746   11.139   47.077   16.011   40.622   15.507   6.4696   1.2827   5.9747   1.3317 0.4949317 1.849048 
1 1 1   17   35    8 o   3.6824   0.9178   5.7924   10.597 -15.8237   14.766   28.747   15.217   2.3835   1.1337   4.9814   1.4437 -2.597916 1.835568 
1 1 1   17   35    9 o   10.003   0.6624  105.490   13.249  102.825   18.759  108.144   18.716   9.8699   0.9503   10.137   0.9231 -0.2670946 1.324867 
1 1 1   17   35   10 o   6.7386   0.8746   51.861   11.112   56.838   14.364   44.442   17.537   7.3159   0.9817   6.1614   1.4477 1.154504 1.749144 
1 1 1   17   35   11 o   5.0357   1.1014   28.600   11.183   26.641   12.993   34.200   21.963   4.8000   1.3147   5.2715   1.7675 -0.4715037 2.202865 
1 1 1   17   35   12 o   7.2355   0.9614   64.395   11.879   69.959   14.032   50.325   22.315   8.1475   0.8611   6.3234   1.7192 1.824079 1.922832 
1 1 1   17   35   13 o   9.1613   0.7555   84.222   13.026   71.821   15.562  113.246   23.807   8.1990   0.9490   10.123   1.1758 -1.924498 1.511027 
1 1 1   17   35   14 o   3.8406   1.0135   15.482   10.801   20.717   12.776   2.3723   20.220   4.2276   1.3437   3.4536   1.5176 0.7739415 2.027017 
1 1 1   17   35   15 o   3.7416   1.0370   13.544   11.318   17.298   13.700   5.4718   20.088   3.9330   1.3926   3.5501   1.5369 0.3829105 2.073966 
1 1 1   17   35   16 o   12.812   0.6962  179.288   16.254  180.717   19.490  176.022   29.456   13.119   0.7428   12.505   1.1778 0.6143055 1.392434 
1 1 1   17   36    0 o   4.0721   1.0888   16.243   12.132   18.490   15.689   12.902   19.133   4.1743   1.4889   3.9700   1.5890 0.2043729 2.177543 
1 1 1   17   36    1 o   7.3622   0.9402   59.612   13.127   56.138   16.524   65.557   21.614   7.2104   1.1458   7.5140   1.4909 -0.3035674 1.880324 
1 1 1   17   36    2 o   13.406   0.6578  185.299   17.365  167.728   22.319  212.250   27.642   12.652   0.8820   14.160   0.9761 -1.508040 1.315555 
1 1 1   17   36    3 o   5.2041   0.9734   35.747   11.420   7.1666   22.969   45.131   13.161   3.8950   1.6642   6.5131   1.0104 -2.618045 1.946864 
1 1 1   17   36    4 o   4.4251   0.9743   24.447   10.409   0.0017   22.215   31.324   11.783   3.5580   1.5758   5.2922   1.1464 -1.734240 1.948698 
1 1 1   17   36    5 o   6.4691   1.1072   57.248   12.747   32.016   29.920   62.844   14.090   5.2205   2.0176   7.7178   0.9128 -2.497355 2.214470 
1 1 1   17   36    6 o   3.7774   0.9401   14.152   9.5263   3.9904   14.135   22.608   12.895   3.1218   1.3185   4.4329   1.3404 -1.311153 1.880196 
1 1 1   17   36    7 o   6.2912   1.0331   50.774   13.299   63.930   16.831   28.906   21.699   7.6718   1.0969   4.9107   1.7511 2.761117 2.066292 
1 1 1   17   36    8 o   4.1071   1.1260   16.938   13.190   17.079   18.036   16.776   19.341   4.0923   1.5704   4.1218   1.6140 -0.2952576E-01 2.251945 
1 1 1   17   36    9 o   11.487   0.7494  144.762   16.610  150.094   21.219  136.327   26.690   11.895   0.8919   11.078   1.2046 0.8169680 1.498865 
1 1 1   17   36   10 o   5.3482   1.1493   36.014   13.268   37.774   16.637   32.940   21.992   5.5860   1.4694   5.1104   1.7675 0.4756041 2.298573 
1 1 1   17   36   11 o   12.488   0.7345  172.258   16.996  177.356   20.776  161.945   29.553   12.979   0.8004   11.997   1.2317 0.9821339 1.468940 
1 1 1   17   36   12 o   7.2522   1.0403   64.646   14.230   68.365   17.913   58.286   23.429   7.8296   1.1439   6.6749   1.7379 1.154730 2.080611 
1 1 1   17   36   13 o   7.1022   0.9367   54.800   12.657   40.669   15.693   81.092   21.406   5.8022   1.3736   8.4022   1.2738 -2.599982 1.873384 
1 1 1   17   37    0 o   4.2869   1.0748   20.554   11.994   12.058   17.971   27.379   16.106   3.7934   1.5323   4.7804   1.5076 -0.9870572 2.149578 
1 1 1   17   37    1 o   10.410   0.7623  118.121   15.789  120.103   21.420  115.764   23.365   10.554   1.0148   10.266   1.1379 0.2878408 1.524685 
1 1 1   17   37    2 o   3.6596   1.0533   9.4387   12.065   4.3747   15.800   16.520   18.685   3.2477   1.3837   4.0714   1.5885 -0.8236868 2.106689 
1 1 1   17   37    3 o   7.1687   0.9858   60.555   13.593   64.290   17.860   55.413   20.955   7.6231   1.1715   6.7143   1.5858 0.9087849 1.971579 
1 1 1   17   37    4 o   12.516   0.6780  168.503   16.804  172.163   22.445  163.835   25.347   12.737   0.8811   12.295   1.0308 0.4419279 1.356034 
1 1 1   17   37    5 o   13.718   0.6705  201.800   18.380  203.411   26.559  200.320   25.462   13.753   0.9656   13.682   0.9305 0.7058811E-01 1.340924 
1 1 1   17   37    6 o   2.6323   0.8394  -4.7618   9.6082   1.7364   13.163 -12.1740   14.058   2.8799   1.2454   2.3847   1.1259 0.4951665 1.678879 
1 1 1   17   37    7 o   5.0407   1.0372   31.167   11.050   30.341   14.936   32.166   16.425   4.9892   1.4256   5.0922   1.5069 -0.1030135 2.074382 
1 1 1   17   37    8 o   14.263   0.6673  222.317   18.360  231.172   23.464  208.335   29.486   14.790   0.7933   13.737   1.0733 1.053083 1.334586 
1 1 1   17   37    9 o   5.4892   1.0959   39.559   13.756   54.294   18.352   20.661   20.784   6.6963   1.4146   4.2822   1.6741 2.414080 2.191760 
1 1 1   17   38    0 o   6.1068   0.9348   44.182   10.735   43.757   13.418   44.938   17.895   6.1997   1.1235   6.0140   1.4943 0.1856804 1.869579 
1 1 1   17   38    1 f   4.0906   1.0529   16.144   12.082   31.977   17.909   2.9182   16.368   5.0114   1.5907   3.1697   1.3798 1.841728 2.105745 
1 1 1   17   38    2 o   12.612   0.6781  171.806   17.020  165.291   22.810  179.990   25.565   12.382   0.9211   12.843   0.9953 -0.4610605 1.356121 
1 1 1   18    0    0 o   14.370   1.1555  210.710   32.716   0.0000   0.0000  210.710   32.716   14.370   1.1555   14.370   1.1555 -0.000000 0.000000 
1 1 1   18    0    1 o   19.461   1.0863  382.636   41.981   0.0000   0.0000  382.636   41.981   19.461   1.0863   19.461   1.0863 -0.000000 0.000000 
1 1 1   18    0    2 o   77.139   1.8582  5978.63  286.309   0.0000   0.0000  5978.63  286.309   77.139   1.8582   77.139   1.8582 -0.000000 0.000000 
1 1 1   18    0    3 o   6.2785   2.2686   52.441   26.124   0.0000   0.0000   52.441   26.124   6.2785   2.2686   6.2785   2.2686 -0.000000 0.000000 
1 1 1   18    0    4 o   42.720   1.2746  1832.46  108.683   0.0000   0.0000  1832.46  108.683   42.720   1.2746   42.720   1.2746 -0.000000 0.000000 
1 1 1   18    0    5 o   60.995   1.5702  3735.71  191.261   0.0000   0.0000  3735.71  191.261   60.995   1.5702   60.995   1.5702 -0.000000 0.000000 
1 1 1   18    0    6 o   22.951   0.7702  530.701   35.132  527.596   48.446  534.146   51.024   22.884   1.0637   23.019   1.1143 -0.000000 0.000000 
1 1 1   18    0    7 o   43.493   0.9005  1898.79   78.019  1738.23  108.941  2067.84  111.784   41.596   1.3125   45.390   1.2334 -0.000000 0.000000 
1 1 1   18    0    8 o   50.974   0.9858  2609.71  100.312  2623.51  140.636  2595.43  143.121   51.114   1.3780   50.834   1.4102 -0.000000 0.000000 
1 1 1   18    0    9 o   24.608   0.7837  609.463   38.368  582.290   53.398  638.467   55.167   24.037   1.1162   25.180   1.1003 -0.000000 0.000000 
1 1 1   18    0   10 o   47.646   0.9527  2279.93   90.612  2255.47  127.202  2305.12  129.108   47.387   1.3446   47.906   1.3499 -0.000000 0.000000 
1 1 1   18    0   11 o   10.239   1.1708  113.558   21.880  121.966   30.364  104.477   31.557   10.730   1.4986   9.7477   1.7991 -0.000000 0.000000 
1 1 1   18    0   12 o   34.704   0.8360  1211.34   57.840  1242.14   81.245  1179.69   82.361   35.157   1.1583   34.251   1.2057 -0.000000 0.000000 
1 1 1   18    0   13 o   25.919   0.7938  676.882   40.961  685.529   57.410  667.916   58.460   26.092   1.1047   25.747   1.1404 -0.000000 0.000000 
1 1 1   18    0   14 o   5.2661   1.6545   40.174   19.129   49.493   26.647   30.266   27.477   5.9974   2.3316   4.5348   2.3481 -0.000000 0.000000 
1 1 1   18    0   15 o   16.140   0.8690  265.487   27.636  261.500   37.942  269.994   40.333   16.016   1.2000   16.263   1.2573 -0.000000 0.000000 
1 1 1   18    0   16 o   5.8382   1.6321   47.126   19.196   34.512   26.726   60.569   27.589   4.8186   2.3513   6.8578   2.2641 -0.000000 0.000000 
1 1 1   18    0   17 o   4.1110   1.5108   21.295   18.223   38.906   25.425   2.6914   26.131   5.1640   2.3114   3.0581   1.9461 -0.000000 0.000000 
1 1 1   18    0   18 o   15.010   0.8802  230.906   25.861  203.336   36.066  260.082   37.102   14.049   1.3097   15.970   1.1763 -0.000000 0.000000 
1 1 1   18    0   19 o   12.507   0.9667  163.263   23.344  174.629   32.648  151.372   33.393   12.998   1.2847   12.017   1.4447 -0.000000 0.000000 
1 1 1   18    0   20 o   6.0065   1.6532   50.018   18.972   52.053   26.493   47.876   27.182   6.1933   2.3012   5.8198   2.3743 -0.000000 0.000000 
1 1 1   18    0   21 f   4.6732   1.6378   31.657   18.751   23.741   25.363   41.200   27.847   4.0661   2.2105   5.2803   2.4172 -0.000000 0.000000 
1 1 1   18    0   22 o   15.275   0.8604  238.929   25.852  221.878   36.251  256.575   36.878   14.699   1.2541   15.851   1.1782 -0.000000 0.000000 
1 1 1   18    0   23 o   13.825   0.9207  198.344   24.793  211.872   34.296  183.536   35.883   14.363   1.2139   13.287   1.3847 -0.000000 0.000000 
1 1 1   18    0   24 o   8.5035   1.3952   83.551   20.605   79.258   28.127   88.524   30.271   8.2416   1.9666   8.7655   1.9794 -0.000000 0.000000 
1 1 1   18    0   25 o   10.126   1.1880  113.057   21.156   87.397   29.713  139.443   30.131   8.7170   1.9518   11.536   1.3549 -0.000000 0.000000 
1 1 1   18    0   26 o   10.521   1.1851  122.758   21.705  154.166   30.573   90.840   30.820   12.168   1.2894   8.8747   1.9888 -0.000000 0.000000 
1 1 1   18    0   27 o   2.7505   1.1986 -19.3377   16.280   23.161   22.818 -63.4028   23.235   3.9639   2.1150   1.5370   1.1285 -0.000000 0.000000 
1 1 1   18    0   28 o   8.3446   1.4536   82.380   20.952   83.288   28.633   81.332   30.742   8.4760   1.9390   8.2133   2.1661 -0.000000 0.000000 
1 1 1   18    0   29 o   22.248   0.8064  502.212   35.657  490.142   49.708  515.006   51.178   21.971   1.1382   22.525   1.1428 -0.000000 0.000000 
1 1 1   18    0   30 o   3.8640   2.1808   20.636   25.783   20.636   25.783   0.0000   0.0000   3.8640   2.1808   3.8640   2.1808 -0.000000 0.000000 
1 1 1   18    0   31 o   4.3290   2.3327   27.848   28.017   27.848   28.017   0.0000   0.0000   4.3290   2.3327   4.3290   2.3327 -0.000000 0.000000 
1 1 1   18    0   32 o   20.282   1.1763  419.499   47.349  419.499   47.349   0.0000   0.0000   20.282   1.1763   20.282   1.1763 -0.000000 0.000000 
1 1 1   18    0   33 o   4.7611   2.4140   34.850   28.677   0.0000   0.0000   34.850   28.677   4.7611   2.4140   4.7611   2.4140 -0.000000 0.000000 
1 1 1   18    0   34 o   13.033   1.4078  178.491   35.613   0.0000   0.0000  178.491   35.613   13.033   1.4078   13.033   1.4078 -0.000000 0.000000 
1 1 1   18    0   35 o   2.7731   1.8142  -2.0439   24.882   0.0000   0.0000  -2.0439   24.882   2.7731   1.8142   2.7731   1.8142 -0.000000 0.000000 
1 1 1   18    0   36 o   4.1708   1.5545   24.581   19.001   39.610   26.145   7.7544   27.663   5.0779   2.3413   3.2637   2.0456 -0.000000 0.000000 
1 1 1   18    0   37 o   20.143   0.8190  416.841   32.732  403.257   46.061  430.699   46.522   19.802   1.1725   20.484   1.1437 -0.000000 0.000000 
1 1 1   18    0   38 o   4.7931   1.6689   36.517   19.108   33.840   26.343   39.490   27.758   4.6041   2.3183   4.9820   2.4014 -0.000000 0.000000 
1 1 1   18    0   39 o   4.7169   1.4911   32.221   17.976   9.5998   25.764   53.678   25.092   3.2185   1.9981   6.2152   2.2138 -0.000000 0.000000 
1 1 1   18    0   40 o   4.2145   1.5756   28.348   18.289   35.636   25.308   20.383   26.458   4.6948   2.2886   3.7342   2.1662 -0.000000 0.000000 
1 1 1   18    0   41 o   5.2944   1.5125   40.032   18.318   67.269   27.362   17.911   24.659   7.0688   2.2070   3.5200   2.0689 -0.000000 0.000000 
1 1 1   18    0   42 o   5.6827   1.2758   43.233   17.720   83.928   25.675   6.2145   24.488   8.4164   1.7258   2.9490   1.8795 -0.000000 0.000000 
1 1 1   18    0   43 o   4.1923   1.4905   27.707   17.394   44.816   24.491   10.295   24.707   5.2879   2.2653   3.0967   1.9375 -0.000000 0.000000 
1 1 1   18    0   44 o   3.5987   1.4706   18.081   17.763   5.5448   23.527   34.701   27.090   2.8251   1.8169   4.3723   2.3129 -0.000000 0.000000 
1 1 1   18    0   45 f   3.0243   1.3219   9.4127   17.085   21.933   22.352  -8.1779   26.495   3.5469   2.0191   2.5018   1.7067 -0.000000 0.000000 
1 1 1   18    1    0 o   63.238   1.1225  4016.53  141.946  3935.37  200.533  4098.04  200.951   62.596   1.6018   63.881   1.5729 -1.285580 2.244925 
1 1 1   18    1    1 o   62.137   1.1126  3877.89  138.257  3927.82  195.193  3827.62  195.859   62.541   1.5605   61.734   1.5863 0.8071632 2.225236 
1 1 1   18    1    2 o   13.150   0.7889  171.963   20.658  195.509   30.675  152.423   27.945   13.968   1.0981   12.332   1.1330 1.635621 1.577793 
1 1 1   18    1    3 o   35.649   0.8282  1273.71   59.038  1244.68   82.965  1303.50   84.030   35.237   1.1772   36.061   1.1651 -0.8238678 1.656310 
1 1 1   18    1    4 o   17.937   0.8063  324.159   28.689  371.914   40.594  276.505   40.551   19.266   1.0535   16.607   1.2209 2.659552 1.612594 
1 1 1   18    1    5 o   38.941   0.8645  1520.42   67.320  1544.95   95.130  1495.82   95.279   39.256   1.2117   38.625   1.2334 0.6310539 1.728965 
1 1 1   18    1    6 o   24.468   0.5399  599.336   26.419  603.401   37.327  595.255   37.399   24.552   0.7602   24.385   0.7668 0.1665077 1.079764 
1 1 1   18    1    7 o   30.092   0.5553  906.917   33.390  860.543   47.072  953.881   47.371   29.317   0.8028   30.867   0.7673 -1.550642 1.110546 
1 1 1   18    1    8 o   21.133   0.5477  447.223   23.144  439.963   32.806  454.416   32.655   20.962   0.7825   21.304   0.7664 -0.3420925 1.095328 
1 1 1   18    1    9 o   18.492   0.5549  341.877   20.503  323.420   28.403  361.956   29.626   17.972   0.7902   19.013   0.7791 -1.040907 1.109703 
1 1 1   18    1   10 o   29.623   0.5632  878.798   33.370  882.936   47.189  874.658   47.196   29.693   0.7946   29.553   0.7985 0.1397285 1.126496 
1 1 1   18    1   11 o   34.838   0.5879  1216.33   40.929  1275.74   57.938  1157.14   57.828   35.689   0.8117   33.987   0.8507 1.702057 1.175853 
1 1 1   18    1   12 o   15.706   0.5936  247.048   18.642  242.703   26.095  251.577   26.642   15.565   0.8383   15.847   0.8406 -0.2819462 1.187141 
1 1 1   18    1   13 o   23.710   0.5551  563.092   26.322  560.382   37.223  565.802   37.228   23.653   0.7869   23.767   0.7832 -0.1142979 1.110193 
1 1 1   18    1   14 o   19.639   0.5691  386.449   22.350  376.367   31.409  396.789   31.810   19.379   0.8104   19.899   0.7993 -0.5193920 1.138241 
1 1 1   18    1   15 o   19.935   0.5639  398.370   22.483  400.982   31.771  395.749   31.821   20.000   0.7943   19.869   0.8008 0.1313267 1.127879 
1 1 1   18    1   16 o   4.5179   1.0953   17.843   12.494   27.042   17.260   7.7172   18.110   5.1521   1.5493   3.8838   1.5488 1.268371 2.190657 
1 1 1   18    1   17 o   36.485   0.5992  1335.83   43.715  1372.10   61.814  1299.55   61.830   36.982   0.8357   35.988   0.8590 0.9941826 1.198497 
1 1 1   18    1   18 o   5.9671   1.0882   37.367   13.228   45.428   18.750   29.381   18.664   6.5760   1.4634   5.3582   1.6110 1.217836 2.176406 
1 1 1   18    1   19 o   25.042   0.5550  629.561   27.784  650.889   39.311  608.273   39.275   25.468   0.7718   24.617   0.7977 0.8507977 1.109955 
1 1 1   18    1   20 o   35.541   0.5940  1269.36   42.200  1221.31   59.644  1317.53   59.716   34.864   0.8554   36.217   0.8244 -1.353554 1.187985 
1 1 1   18    1   21 o   20.659   0.5563  428.789   22.969  447.440   32.453  410.071   32.513   21.111   0.7686   20.207   0.8045 0.9045639 1.112646 
1 1 1   18    1   22 o   32.922   0.5801  1088.87   38.190  1071.17   53.884  1106.74   54.134   32.652   0.8251   33.191   0.8155 -0.5394173 1.160112 
1 1 1   18    1   23 o   10.769   0.8825  115.377   17.683  111.949   21.255  123.082   31.867   10.537   1.0086   11.001   1.4484 -0.4635611 1.764985 
1 1 1   18    1   24 o   5.7194   1.2300   30.750   14.706   23.896   17.921   44.878   25.731   4.9114   1.5946   6.5275   1.8731 -1.616089 2.459961 
1 1 1   18    1   25 o   5.2197   1.1258   27.980   12.863   25.208   18.447   30.602   17.945   5.0232   1.6166   5.4162   1.5672 -0.3929682 2.251534 
1 1 1   18    1   26 o   18.451   0.5682  343.064   20.923  316.695   29.529  369.652   29.652   17.734   0.8326   19.169   0.7734 -1.434549 1.136379 
1 1 1   18    1   27 o   15.918   0.5971  256.008   18.946  277.889   26.652  233.657   26.937   16.613   0.8021   15.223   0.8848 1.390642 1.194237 
1 1 1   18    1   28 o   20.407   0.5658  419.828   23.062  397.562   32.720  441.808   32.510   19.865   0.8236   20.950   0.7759 -1.085016 1.131501 
1 1 1   18    1   29 o   21.065   0.6974  453.614   27.682  464.050   34.111  433.483   47.377   21.464   0.7946   20.665   1.1463 0.7989616 1.394749 
1 1 1   18    1   30 o   17.617   0.8343  317.667   29.077  264.524   41.096  370.940   41.146   16.107   1.2757   19.127   1.0756 -3.019890 1.668636 
1 1 1   18    1   31 o   19.543   0.8195  389.158   31.996  402.448   44.739  375.245   45.777   19.895   1.1244   19.191   1.1927 0.7039280 1.639100 
1 1 1   18    1   32 o   3.3047   1.5311 -18.9007   24.046   0.0000   0.0000 -18.9007   24.046  ?   ?    3.3047   1.5311      ?      ? 
1 1 1   18    1   33 o   4.5318   1.2843   10.470   18.094   20.384   25.552   0.4990   25.627   4.9839   1.8796   4.0797   1.7508 0.9042125 2.568665 
1 1 1   18    1   34 o   9.7186   1.1715  101.150   22.044  111.242   30.380   89.928   32.036   10.355   1.4669   9.0821   1.8270 1.272882 2.343004 
1 1 1   18    1   35 o   7.2283   1.3502   58.587   20.260   42.840   29.457   72.722   27.908   6.3154   2.0439   8.1412   1.7649 -1.825755 2.700439 
1 1 1   18    1   36 o   2.8337   0.8945 -20.3630   12.116   7.3591   16.824 -50.2342   17.464   3.6753   1.4833   1.9921   1.0000 1.683221 1.788923 
1 1 1   18    1   37 o   15.436   0.6193  243.089   19.094  226.790   26.738  260.050   27.277   14.901   0.8972   15.972   0.8539 -1.071051 1.238598 
1 1 1   18    1   38 o   4.8146   1.1301   23.607   13.163   33.173   18.665   14.142   18.567   5.4724   1.6026   4.1568   1.5938 1.315609 2.260232 
1 1 1   18    1   39 o   8.7785   0.8686   82.786   14.389  107.416   20.686   59.696   20.029   10.183   1.0157   7.3740   1.4094 2.809053 1.737290 
1 1 1   18    1   40 o   10.518   0.7145  115.201   15.025  116.061   21.024  114.303   21.479   10.564   0.9951   10.471   1.0256 0.9283066E-01 1.429032 
1 1 1   18    1   41 o   6.8414   1.0153   53.246   13.767   70.397   19.552   36.380   19.389   8.1006   1.2068   5.5822   1.6330 2.518384 2.030560 
1 1 1   18    1   42 o   3.8148   1.0456   11.562   11.722   19.661   16.891   4.0374   16.280   4.3029   1.5438   3.3268   1.4106 0.9760833 2.091190 
1 1 1   18    1   43 o   4.1379   1.0600   17.777   11.549   11.454   16.326   24.112   16.341   3.7067   1.4729   4.5692   1.5246 -0.8625107 2.119906 
1 1 1   18    1   44 o   6.8203   1.0257   55.227   13.864   43.565   19.424   67.338   19.794   5.9171   1.6020   7.7236   1.2814 -1.806438 2.051445 
1 1 1   18    1   45 o   5.1861   1.0999   33.689   13.211   18.980   18.648   48.513   18.720   4.1359   1.5944   6.2362   1.5157 -2.100392 2.199871 
1 1 1   18    2    0 o   35.943   0.8156  1294.79   58.616  1260.27   82.533  1329.93   83.263   35.459   1.1638   36.427   1.1429 -0.9682846 1.631113 
1 1 1   18    2    1 o   20.317   0.7420  413.332   30.140  428.535   43.157  398.858   42.110   20.682   1.0434   19.952   1.0553 0.7294140 1.483996 
1 1 1   18    2    2 o   16.873   0.7580  283.315   25.449  326.897   37.599  246.468   34.572   18.063   1.0408   15.683   1.1022 2.380527 1.515949 
1 1 1   18    2    3 o   50.427   0.9785  2551.66   98.645  2461.39  139.070  2643.07  139.944   49.527   1.4040   51.327   1.3632 -1.800362 1.956933 
1 1 1   18    2    4 o   45.098   0.9225  2040.69   83.122  1924.41  117.147  2158.60  117.962   43.801   1.3373   46.396   1.2712 -2.595486 1.845097 
1 1 1   18    2    5 f   22.670   0.7826  515.737   35.408  553.932   50.061  477.500   50.088   23.513   1.0645   21.827   1.1474 1.685810 1.565178 
1 1 1   18    2    6 o   21.442   0.5384  460.428   23.077  446.152   32.752  474.504   32.520   21.111   0.7757   21.772   0.7468 -0.6613159 1.076791 
1 1 1   18    2    7 o   44.484   0.6422  1982.10   57.132  1991.43   80.783  1972.76   80.810   44.589   0.9059   44.379   0.9104 0.2099266 1.284319 
1 1 1   18    2    8 o   35.349   0.5838  1251.38   41.275  1246.11   58.427  1256.62   58.315   35.274   0.8282   35.423   0.8231 -0.1488190 1.167648 
1 1 1   18    2    9 o   7.4567   0.9063   59.114   12.696   68.976   16.739   45.756   19.481   8.2959   1.0089   6.6174   1.5059 1.678572 1.812583 
1 1 1   18    2   10 o   17.034   0.5798  290.611   19.752  295.577   27.995  285.690   27.871   17.179   0.8148   16.889   0.8251 0.2900963 1.159623 
1 1 1   18    2   11 o   53.642   0.7195  2884.94   77.191  2918.47  109.219  2851.48  109.111   53.954   1.0121   53.330   1.0230 0.6243324 1.439066 
1 1 1   18    2   12 o   19.628   0.5654  385.910   22.191  393.442   31.401  378.395   31.364   19.819   0.7922   19.436   0.8069 0.3832645 1.130738 
1 1 1   18    2   13 o   39.679   0.6172  1577.69   48.982  1565.20   69.235  1590.21   69.308   39.521   0.8759   39.836   0.8699 -0.3150139 1.234500 
1 1 1   18    2   14 f   21.027   0.5626  443.055   23.658  441.634   33.213  444.520   33.709   20.993   0.7910   21.061   0.8003 -0.6795502E-01 1.125261 
1 1 1   18    2   15 o   31.639   0.5748  1004.04   36.344  1045.93   51.380  962.087   51.418   32.301   0.7953   30.976   0.8300 1.325066 1.149508 
1 1 1   18    2   16 o   22.022   0.5565  486.263   24.504  473.301   34.573  499.346   34.737   21.727   0.7956   22.318   0.7782 -0.5910625 1.112952 
1 1 1   18    2   17 o   47.666   0.6753  2281.78   64.371  2255.56   90.944  2308.10   91.124   47.391   0.9595   47.941   0.9504 -0.5507469 1.350508 
1 1 1   18    2   18 o   41.070   0.6287  1693.99   51.640  1688.72   73.072  1699.24   72.989   41.006   0.8910   41.134   0.8872 -0.1282425 1.257368 
1 1 1   18    2   19 o   5.4952   1.0885   31.040   12.903   42.589   18.294   19.608   18.201   6.3606   1.4679   4.6298   1.6076 1.730849 2.176934 
1 1 1   18    2   20 o   13.484   0.6282  182.790   16.935  175.986   23.865  189.690   24.034   13.230   0.9019   13.738   0.8747 -0.5076532 1.256413 
1 1 1   18    2   21 o   10.061   0.7317  101.982   14.717  105.895   20.820   98.075   20.805   10.256   1.0150   9.8672   1.0543 0.3885374 1.463474 
1 1 1   18    2   22 o   8.2941   0.8502   69.970   13.994   61.045   20.032   78.477   19.557   7.7677   1.2895   8.8206   1.1086 -1.052890 1.700494 
1 1 1   18    2   23 o   14.978   0.5913  225.765   17.702  230.370   24.776  220.962   25.303   15.136   0.8184   14.820   0.8536 0.3158789 1.182602 
1 1 1   18    2   24 o   4.9906   1.0616   24.040   12.654   39.812   17.595   7.1457   18.211   6.1380   1.4554   3.8431   1.5460 2.294833 2.123255 
1 1 1   18    2   25 o   18.049   0.5726  328.179   20.631  346.792   28.959  308.996   29.399   18.573   0.7796   17.524   0.8388 1.048592 1.145138 
1 1 1   18    2   26 o   16.930   0.5866  288.656   19.857  280.027   28.051  297.323   28.113   16.674   0.8411   17.185   0.8180 -0.5105686 1.173270 
1 1 1   18    2   27 o   3.1168   0.9294 -10.5201   11.644 -33.3689   16.400   12.708   16.536   2.1943   1.0781   4.0393   1.5143 -1.845004 1.858867 
1 1 1   18    2   28 o   17.827   0.5832  320.450   20.774  311.317   29.724  329.170   29.045   17.575   0.8456   18.079   0.8033 -0.5038357 1.166351 
1 1 1   18    2   29 o   13.111   0.8019  177.848   19.646  184.662   24.127  164.440   33.844   13.527   0.8918   12.695   1.3330 0.8328362 1.603814 
1 1 1   18    2   30 o   5.3086   1.3549   25.251   18.471   22.140   26.215   28.318   26.030   5.1423   1.9108   5.4749   1.9213 -0.3325682 2.709707 
1 1 1   18    2   31 o   10.848   1.0690  124.136   22.152   97.037   31.386  151.036   31.270   9.5391   1.7078   12.157   1.2861 -2.617880 2.137930 
1 1 1   18    2   32 f   21.496   0.8024  466.376   34.498   0.0000   0.0000  466.376   34.498  ?   ?    21.496   0.8024      ?      ? 
1 1 1   18    2   33 o   21.548   0.8013  475.003   34.377  526.387   48.645  423.740   48.588   22.738   1.0697   20.357   1.1934 2.381371 1.602626 
1 1 1   18    2   34 o   3.6507   1.1633 -13.0640   18.046 -22.6196   24.397  -1.5194   26.816   3.2208   1.5088   4.0806   1.7711 -0.8597884 2.326646 
1 1 1   18    2   35 f   11.477   0.8387  128.787   18.609  111.118   22.996  162.309   31.674   10.414   1.1041   12.541   1.2629 -2.126156 1.677440 
1 1 1   18    2   36 o   12.297   0.6802  154.552   16.688  168.839   23.879  140.912   23.331   12.861   0.9283   11.732   0.9943 1.129213 1.360333 
1 1 1   18    2   37 o   3.3685   0.9662  -7.7603   12.304   19.527   17.759 -32.9515   17.063   4.4871   1.5859   2.2498   1.1043 2.237306 1.932437 
1 1 1   18    2   38 o   13.488   0.6456  186.842   17.388  174.165   24.511  199.684   24.670   13.016   0.9415   13.960   0.8836 -0.9436846 1.291215 
1 1 1   18    2   39 o   6.0606   0.9168   40.114   13.214   0.4010   18.886   78.202   18.495   3.4492   1.4917   8.6719   1.0664 -5.222696 1.833688 
1 1 1   18    2   40 o   6.1055   1.0739   42.306   13.325   30.885   18.731   54.007   18.959   5.2408   1.6215   6.9701   1.4084 -1.729323 2.147797 
1 1 1   18    2   41 o   4.7316   1.0914   24.750   12.254   32.518   17.038   16.426   17.638   5.3111   1.5242   4.1521   1.5625 1.158934 2.182810 
1 1 1   18    2   42 o   8.6537   0.8263   80.931   14.268   87.061   20.225   74.856   20.132   9.0047   1.1230   8.3027   1.2124 0.7020283 1.652579 
1 1 1   18    2   43 o   4.6032   1.1153   24.491   12.376   23.820   17.814   25.117   17.208   4.5601   1.5900   4.6463   1.5645 -0.8617163E-01 2.230642 
1 1 1   18    2   44 o   8.2150   0.9365   78.138   14.699   94.563   20.777   61.678   20.798   9.2753   1.1200   7.1548   1.5013 2.120568 1.873082 
1 1 1   18    2   45 o   5.3757   1.0955   36.835   13.043   24.274   18.697   48.742   18.204   4.4655   1.6212   6.2859   1.4736 -1.820404 2.190902 
1 1 1   18    3    0 o   49.659   0.9578  2474.46   95.051  2351.82  133.872  2599.12  134.978   48.415   1.3826   50.904   1.3258 -2.488598 1.915529 
1 1 1   18    3    1 o   32.635   0.7888  1067.49   51.473  1092.92   72.856  1042.15   72.731   33.024   1.1031   32.246   1.1277 0.7777100 1.577512 
1 1 1   18    3    2 o   27.928   0.7712  783.320   42.872  878.411   60.993  690.457   60.274   29.611   1.0299   26.246   1.1482 3.364252 1.542464 
1 1 1   18    3    3 o   39.723   0.8637  1581.80   68.566  1497.52   96.188  1668.86   97.765   38.646   1.2445   40.801   1.1981 -2.154938 1.727462 
1 1 1   18    3    4 o   31.508   0.8052  995.168   50.727  1014.80   71.572  975.355   71.908   31.821   1.1246   31.195   1.1525 0.6262321 1.610303 
1 1 1   18    3    5 o   66.814   1.1828  4486.08  158.052  4425.43  223.264  4547.00  223.775   66.359   1.6822   67.268   1.6633 -0.9090424 2.365688 
1 1 1   18    3    6 o   52.845   0.7060  2797.98   74.608  2831.37  105.413  2764.47  105.611   53.162   0.9914   52.528   1.0053 0.6331749 1.411923 
1 1 1   18    3    7 o   43.416   0.6349  1888.08   55.134  1886.78   77.956  1889.39   77.987   43.401   0.8981   43.431   0.8978 -0.2997971E-01 1.269895 
1 1 1   18    3    8 o   22.840   0.5463  522.552   24.938  545.027   35.274  500.092   35.262   23.331   0.7559   22.348   0.7889 0.9836884 1.092629 
1 1 1   18    3    9 o   64.126   0.8065  4123.93  103.437  4128.65  146.268  4119.21  146.297   64.163   1.1398   64.089   1.1414 0.7369995E-01 1.613032 
1 1 1   18    3   10 o   20.129   0.5590  405.777   22.503  409.719   31.869  401.858   31.779   20.227   0.7878   20.032   0.7932 0.1951885 1.117955 
1 1 1   18    3   11 o   18.026   0.5777  326.033   20.785  347.638   29.271  304.059   29.520   18.631   0.7856   17.422   0.8472 1.209024 1.155385 
1 1 1   18    3   12 o   38.129   0.6076  1456.69   46.330  1478.64   65.437  1434.63   65.605   38.417   0.8517   37.840   0.8669 0.5772820 1.215235 
1 1 1   18    3   13 o   24.470   0.5559  600.391   27.173  634.645   38.392  566.008   38.464   25.171   0.7626   23.769   0.8091 1.402546 1.111876 
1 1 1   18    3   14 o   35.425   0.5923  1258.39   41.939  1205.81   59.196  1311.37   59.426   34.680   0.8535   36.169   0.8215 -1.489662 1.184591 
1 1 1   18    3   15 o   32.025   0.5778  1028.59   36.987  1067.04   52.354  990.287   52.262   32.624   0.8024   31.426   0.8315 1.198122 1.155522 
1 1 1   18    3   16 o   26.967   0.5604  729.457   30.205  700.489   42.716  758.425   42.716   26.430   0.8081   27.504   0.7765 -1.074211 1.120737 
1 1 1   18    3   17 o   9.2189   0.7911   85.559   14.546   77.582   20.405   93.802   20.742   8.7795   1.1621   9.6583   1.0738 -0.8787956 1.582205 
1 1 1   18    3   18 o   18.069   0.5704  327.681   20.608  317.217   29.058  338.270   29.231   17.778   0.8173   18.360   0.7960 -0.5822010 1.140888 
1 1 1   18    3   19 o   20.484   0.5584  421.423   22.856  440.361   32.296  402.420   32.351   20.947   0.7709   20.021   0.8079 0.9262600 1.116709 
1 1 1   18    3   20 o   18.454   0.5652  342.007   20.861  341.379   29.491  342.637   29.514   18.437   0.7998   18.471   0.7989 -0.3403473E-01 1.130442 
1 1 1   18    3   21 o   23.856   0.5549  571.433   26.473  568.476   37.577  574.347   37.302   23.794   0.7896   23.918   0.7798 -0.1237659 1.109767 
1 1 1   18    3   22 o   31.482   0.5728  995.971   36.057  967.575   50.946  1024.47   51.040   31.030   0.8209   31.933   0.7992 -0.9033852 1.145670 
1 1 1   18    3   23 f   8.2808   0.9441   74.445   14.307   40.407   20.201  108.697   20.265   6.1770   1.6165   10.385   0.9757 -4.207477 1.888121 
1 1 1   18    3   24 o   28.189   0.5602  798.674   31.566  768.162   44.563  829.401   44.720   27.646   0.8060   28.732   0.7782 -1.085749 1.120369 
1 1 1   18    3   25 o   16.020   0.5854  258.351   18.731  242.054   26.371  274.942   26.609   15.507   0.8503   16.533   0.8047 -1.025570 1.170723 
1 1 1   18    3   26 o   12.168   0.6655  149.401   16.189  150.192   22.611  148.570   23.189   12.202   0.9265   12.133   0.9556 0.6941128E-01 1.331039 
1 1 1   18    3   27 o   16.380   0.5849  270.297   19.153  259.440   26.956  281.365   27.218   16.046   0.8399   16.714   0.8142 -0.6681080 1.169794 
1 1 1   18    3   28 o   9.0323   0.8008   82.879   14.426   90.124   20.428   75.672   20.375   9.4322   1.0829   8.6325   1.1802 0.7997103 1.601693 
1 1 1   18    3   29 o   28.884   0.7095  857.754   38.368  885.292   47.108  803.492   66.126   29.646   0.7945   28.123   1.1757 1.523466 1.418961 
1 1 1   18    3   30 o   10.721   1.0293  118.369   21.926  133.519   31.017  103.237   31.000   11.427   1.3572   10.014   1.5478 1.412195 2.058538 
1 1 1   18    3   31 o   29.972   0.8143  914.344   48.792  942.417   68.987  886.247   69.016   30.440   1.1331   29.503   1.1696 0.9372768 1.628522 
1 1 1   18    3   32 o   11.207   1.0304  127.575   23.095   0.0000   0.0000  127.575   23.095  ?   ?    11.207   1.0304      ?      ? 
1 1 1   18    3   33 o   9.1097   1.1773   88.243   20.924   97.244   29.505   79.135   29.679   9.6836   1.5234   8.5357   1.7954 1.147962 2.354671 
1 1 1   18    3   34 o   24.405   0.8036  609.950   39.176  634.662   54.922  584.352   55.897   24.926   1.1017   23.885   1.1701 1.040554 1.607168 
1 1 1   18    3   35 o   12.452   0.8664  165.287   19.592  174.165   23.662  145.932   34.937   13.087   0.9040   11.817   1.4783 1.270564 1.732788 
1 1 1   18    3   36 o   7.8305   0.9833   66.118   14.814   51.964   21.161   79.719   20.745   6.8802   1.5722   8.7808   1.1812 -1.900650 1.966508 
1 1 1   18    3   37 o   6.0956   1.1051   41.075   13.533   41.100   18.848   41.048   19.443   6.1013   1.5435   6.0899   1.5820 0.1149225E-01 2.210235 
1 1 1   18    3   38 o   9.1561   0.8053   87.575   14.633  100.338   20.807   75.086   20.582   9.8436   1.0569   8.4687   1.2152 1.374909 1.610516 
1 1 1   18    3   39 o   4.1017   1.1155   13.156   13.138   6.5177   18.593   19.775   18.565   3.7149   1.5363   4.4886   1.6177 -0.7737463 2.230917 
1 1 1   18    3   40 o   8.0103   0.8827   68.173   14.119   63.097   19.556   73.701   20.407   7.6903   1.2714   8.3303   1.2248 -0.6399207 1.765453 
1 1 1   18    3   41 o   4.4879   1.0858   19.883   12.777   5.5766   18.094   34.111   18.044   3.5614   1.4972   5.4144   1.5729 -1.853025 2.171597 
1 1 1   18    3   42 o   4.0798   0.9960   12.122   11.933  -9.1357   16.851   33.507   16.901   2.8140   1.2959   5.3457   1.5128 -2.531645 1.991972 
1 1 1   18    3   43 o   3.5748   1.0437   6.3364   12.309  -1.4864   16.350   16.569   18.700   3.0387   1.3486   4.1109   1.5933 -1.072118 2.087402 
1 1 1   18    3   44 o   3.8008   1.0635   13.357   12.026   15.440   16.547   11.025   17.508   3.9088   1.5032   3.6928   1.5048 0.2160289 2.127018 
1 1 1   18    4    0 o   73.669   1.2623  5457.25  185.985  5419.58  262.216  5495.39  263.836   73.413   1.7859   73.925   1.7845 -0.5119934 2.524642 
1 1 1   18    4    1 o   49.328   0.9568  2442.12   94.352  2508.54  132.866  2374.55  134.008   50.008   1.3284   48.649   1.3773 1.359524 1.913566 
1 1 1   18    4    2 o   39.532   0.8587  1569.22   67.756  1675.38   95.525  1461.73   96.120   40.883   1.1683   38.180   1.2588 2.702847 1.717376 
1 1 1   18    4    3 o   23.104   0.7704  535.899   35.523  570.045   49.900  500.816   50.581   23.853   1.0460   22.354   1.1314 1.498871 1.540795 
1 1 1   18    4    4 o   41.502   0.8867  1727.92   73.562  1780.29  103.660  1674.78  104.410   42.138   1.2300   40.866   1.2775 1.271885 1.773367 
1 1 1   18    4    5 o   30.093   0.6810  899.637   38.642  929.418   67.440  885.081   47.149   30.452   1.1073   29.733   0.7929 0.7190514 1.361902 
1 1 1   18    4    6 o   39.146   0.6032  1534.82   47.218  1563.76   66.721  1505.78   66.833   39.516   0.8442   38.776   0.8618 0.7406502 1.206389 
1 1 1   18    4    7 o   72.917   0.8858  5334.77  129.176  5269.67  182.670  5399.89  182.696   72.470   1.2603   73.363   1.2451 -0.8928604 1.771657 
1 1 1   18    4    8 o   55.778   0.7320  3118.58   81.658  3141.91  115.363  3095.14  115.601   55.988   1.0302   55.569   1.0402 0.4194946 1.464012 
1 1 1   18    4    9 o   43.020   0.6342  1854.09   54.561  1825.77   77.024  1882.62   77.299   42.690   0.9021   43.350   0.8916 -0.6604691 1.268352 
1 1 1   18    4   10 o   28.602   0.5597  819.297   32.016  815.194   45.227  823.419   45.327   28.530   0.7926   28.674   0.7904 -0.1436977 1.119366 
1 1 1   18    4   11 o   36.114   0.5932  1306.56   42.845  1318.18   60.643  1294.98   60.540   36.274   0.8359   35.953   0.8419 0.3210678 1.186409 
1 1 1   18    4   12 o   7.0978   0.9951   52.873   13.764   71.153   19.441   34.500   19.490   8.4205   1.1544   5.7751   1.6211 2.645427 1.990105 
1 1 1   18    4   13 o   12.398   0.6641  154.602   16.396  170.525   23.138  138.540   23.238   13.043   0.8870   11.753   0.9886 1.290076 1.328225 
1 1 1   18    4   14 o   33.253   0.5802  1108.60   38.583  1120.72   54.498  1096.41   54.632   33.436   0.8150   33.070   0.8260 0.3658333 1.160381 
1 1 1   18    4   15 o   23.222   0.5549  540.571   25.767  526.715   36.279  554.675   36.602   22.921   0.7914   23.523   0.7780 -0.6015129 1.109766 
1 1 1   18    4   16 o   34.042   0.5861  1162.37   39.899  1164.06   56.196  1160.65   56.659   34.067   0.8248   34.016   0.8328 0.5085373E-01 1.172114 
1 1 1   18    4   17 o   9.8294   0.7636   97.079   14.972   87.658   20.806  107.197   21.562   9.3334   1.1146   10.325   1.0441 -0.9918699 1.527296 
1 1 1   18    4   18 o   38.132   0.6087  1460.11   46.407  1415.28   65.330  1505.77   65.932   37.539   0.8702   38.724   0.8513 -1.185081 1.217324 
1 1 1   18    4   19 o   15.713   0.5902  248.001   18.546  242.565   26.218  253.445   26.238   15.540   0.8436   15.886   0.8258 -0.3461533 1.180480 
1 1 1   18    4   20 o   25.205   0.5561  638.008   28.030  642.179   39.467  633.763   39.817   25.289   0.7803   25.122   0.7925 0.1678734 1.112158 
1 1 1   18    4   21 o   26.323   0.5555  695.959   29.229  668.030   41.325  723.919   41.347   25.792   0.8011   26.853   0.7699 -1.061558 1.111084 
1 1 1   18    4   22 o   28.861   0.5652  836.976   32.624  836.459   46.082  837.496   46.192   28.852   0.7986   28.870   0.8000 -0.1762772E-01 1.130372 
1 1 1   18    4   23 o   12.495   0.6561  157.471   16.313  177.974   23.317  137.813   22.832   13.298   0.8767   11.692   0.9763 1.605169 1.312213 
1 1 1   18    4   24 o   16.670   0.5828  279.304   19.426  277.194   27.190  281.505   27.765   16.606   0.8187   16.734   0.8296 -0.1274872 1.165539 
1 1 1   18    4   25 o   35.724   0.5960  1284.80   42.584  1267.72   60.012  1302.13   60.437   35.484   0.8456   35.964   0.8402 -0.4799347 1.192092 
1 1 1   18    4   26 o   14.441   0.6092  210.292   17.578  220.178   24.792  200.300   24.926   14.785   0.8384   14.097   0.8841 0.6888447 1.218425 
1 1 1   18    4   27 o   18.417   0.5763  341.959   21.186  315.959   29.866  368.292   30.057   17.707   0.8433   19.127   0.7857 -1.419916 1.152640 
1 1 1   18    4   28 o   9.9373   0.9965  105.988   17.650  112.819   21.570   92.143   30.705   10.560   1.0213   9.3142   1.7114 1.246116 1.992915 
1 1 1   18    4   29 o   5.1735   1.2206   26.915   14.960   32.813   18.440   15.557   25.589   5.5730   1.5812   4.7740   1.8600 0.7990007 2.441292 
1 1 1   18    4   30 o   16.854   0.8329  289.156   28.048  273.851   39.575  304.600   39.756   16.399   1.2066   17.310   1.1484 -0.9108601 1.665738 
1 1 1   18    4   31 o   10.611   1.0895  119.039   22.124   94.931   31.522  142.443   31.058   9.4227   1.7366   11.800   1.3161 -2.376870 2.178986 
1 1 1   18    4   32 o   17.260   0.8432  301.119   29.109   0.0000   0.0000  301.119   29.109  ?   ?    17.260   0.8432      ?      ? 
1 1 1   18    4   33 o   11.822   1.3896  144.122   32.856   0.0000   0.0000  144.122   32.856  ?   ?    11.822   1.3896      ?      ? 
1 1 1   18    4   34 o   5.0503   1.3329   18.092   19.470   37.127   27.157  -2.0368   27.927   5.9613   1.9643   4.1394   1.8021 1.821940 2.665711 
1 1 1   18    4   35 o   7.5765   1.2161   63.105   17.243   63.451   21.129   62.414   29.838   7.6917   1.4260   7.4612   1.9703 0.2305255 2.432209 
1 1 1   18    4   36 o   9.6598   1.0234   99.775   17.539  100.549   21.037   98.010   31.765   9.8902   1.0635   9.4294   1.7487 0.4607925 2.046746 
1 1 1   18    4   37 o   7.2587   1.0043   57.446   14.181   39.642   19.898   75.827   20.217   5.9755   1.6230   8.5418   1.1834 -2.566299 2.008603 
1 1 1   18    4   38 o   8.6985   0.8707   80.780   14.344   59.071   19.889  104.310   20.706   7.3537   1.4035   10.043   1.0309 -2.689541 1.741403 
1 1 1   18    4   39 o   3.1679   0.9768  -3.9970   12.160   6.8578   17.147 -14.9812   17.249   3.6226   1.4842   2.7132   1.2702 0.9093544 1.953540 
1 1 1   18    4   40 f   11.091   0.7121  129.298   15.521  102.020   21.812  157.280   22.091   9.8485   1.1073   12.334   0.8955 -2.485334 1.424157 
1 1 1   18    4   41 o   6.9182   0.9963   54.477   13.317   49.032   18.803   59.957   18.863   6.5240   1.4756   7.3124   1.3391 -0.7883883 1.992651 
1 1 1   18    4   42 o   3.0158   0.9163  -5.2650   11.193 -23.6903   16.117   11.901   15.556   2.3101   1.1203   3.7215   1.4502 -1.411400 1.832514 
1 1 1   18    4   43 o   2.4836   0.8371 -17.6656   11.624 -11.5546   15.723 -25.0312   17.262   2.5955   1.2144   2.3718   1.1524 0.2236338 1.674116 
1 1 1   18    4   44 o   6.4186   1.0247   49.146   12.817   43.493   17.263   56.092   19.135   5.9952   1.4545   6.8419   1.4437 -0.8466773 2.049401 
1 1 1   18    5    0 o   19.322   0.7432  373.544   28.605  421.386   41.326  329.539   39.635   20.510   1.0075   18.134   1.0928 2.375208 1.486345 
1 1 1   18    5    1 o   15.570   0.7800  242.219   24.127  283.197   35.157  205.737   33.172   16.813   1.0456   14.327   1.1577 2.485636 1.559934 
1 1 1   18    5    2 o   51.650   0.9912  2680.85  102.207  2844.62  143.859  2513.94  145.236   53.251   1.3508   50.049   1.4509 3.202816 1.982372 
1 1 1   18    5    3 o   44.169   0.9076  1956.91   80.156  1984.45  112.812  1928.84  113.912   44.485   1.2680   43.854   1.2988 0.6307220 1.815104 
1 1 1   18    5    4 o   30.841   0.8017  954.670   49.381  1005.33   69.455  902.889   70.221   31.672   1.0965   30.011   1.1699 1.661545 1.603426 
1 1 1   18    5    5 o   52.830   0.8859  2841.92   87.491  2678.31  151.661  2923.52  107.111   51.643   1.4684   54.017   0.9915 -2.374310 1.771730 
1 1 1   18    5    6 o   50.454   0.6875  2550.66   69.369  2556.47   97.929  2544.80   98.278   50.512   0.9694   50.396   0.9751 0.1160088 1.374929 
1 1 1   18    5    7 o   41.471   0.6219  1722.76   51.579  1702.59   72.894  1742.98   72.994   41.228   0.8840   41.714   0.8749 -0.4868851 1.243796 
1 1 1   18    5    8 o   59.159   0.7616  3509.00   90.107  3449.78  127.354  3568.37  127.507   58.658   1.0856   59.660   1.0686 -1.002113 1.523269 
1 1 1   18    5    9 o   18.786   0.5520  353.019   20.709  327.195   28.812  380.616   29.785   18.075   0.7970   19.496   0.7639 -1.420973 1.103964 
1 1 1   18    5   10 o   52.956   0.7122  2811.56   75.421  2853.26  106.748  2769.99  106.573   53.349   1.0005   52.563   1.0138 0.7859879 1.424321 
1 1 1   18    5   11 o   45.300   0.6536  2056.65   59.212  2089.13   83.828  2024.31   83.648   45.658   0.9180   44.942   0.9306 0.7152710 1.307211 
1 1 1   18    5   12 o   52.725   0.7123  2787.90   75.109  2750.57  106.247  2825.19  106.194   52.371   1.0144   53.079   1.0003 -0.7076950 1.424647 
1 1 1   18    5   13 o   40.487   0.6230  1643.81   50.433  1693.53   71.410  1594.34   71.237   41.099   0.8688   39.875   0.8933 1.224678 1.246046 
1 1 1   18    5   14 o   22.421   0.5532  503.938   24.803  509.734   34.966  498.067   35.189   22.551   0.7753   22.290   0.7893 0.2605400 1.106383 
1 1 1   18    5   15 o   17.722   0.5755  315.574   20.306  279.408   28.556  352.564   28.879   16.690   0.8555   18.754   0.7700 -2.063446 1.150951 
1 1 1   18    5   16 f   26.053   0.5587  680.812   29.107  690.660   41.026  670.830   41.302   26.243   0.7816   25.862   0.7985 0.3810825 1.117396 
1 1 1   18    5   17 o   11.186   0.6902  126.116   15.384  137.696   21.675  114.362   21.839   11.708   0.9257   10.665   1.0239 1.043413 1.380302 
1 1 1   18    5   18 o   36.582   0.5999  1344.03   43.883  1360.52   61.865  1327.32   62.257   36.809   0.8404   36.354   0.8563 0.4546928 1.199739 
1 1 1   18    5   19 o   16.810   0.5880  284.005   19.754  295.495   27.876  272.416   27.998   17.153   0.8126   16.467   0.8501 0.6867809 1.176004 
1 1 1   18    5   20 o   18.861   0.5615  357.252   21.182  359.165   29.929  355.332   29.982   18.912   0.7913   18.810   0.7970 0.1017666 1.123049 
1 1 1   18    5   21 o   5.9524   0.9910   36.570   12.793   14.504   18.073   58.728   18.111   4.2777   1.5871   7.6272   1.1873 -3.349504 1.982083 
1 1 1   18    5   22 o   13.981   0.6306  199.388   17.312  157.313   24.638  240.420   24.331   12.495   0.9859   15.468   0.7865 -2.973155 1.261223 
1 1 1   18    5   23 o   23.155   0.5515  539.006   25.520  513.232   35.981  565.096   36.200   22.595   0.7962   23.714   0.7633 -1.119223 1.102966 
1 1 1   18    5   24 o   24.913   0.5549  623.997   27.621  657.371   39.144  590.905   38.979   25.580   0.7651   24.246   0.8038 1.333437 1.109760 
1 1 1   18    5   25 o   3.8108   1.0477   5.8544   12.375  -7.2934   17.449   19.158   17.552   3.0779   1.3777   4.5437   1.5787 -1.465796 2.095309 
1 1 1   18    5   26 o   7.8840   0.9048   64.147   13.866   73.188   19.909   55.630   19.323   8.4948   1.1719   7.2733   1.3788 1.221487 1.809508 
1 1 1   18    5   27 o   12.566   0.6554  159.490   16.459  162.631   22.979  156.181   23.586   12.696   0.9050   12.436   0.9483 0.2597122 1.310796 
1 1 1   18    5   28 o   3.6429   1.1089  -0.3048   14.271   3.2766   17.711  -6.9354   24.099   3.5798   1.4914   3.7060   1.6413 -0.1261699 2.217738 
1 1 1   18    5   29 o   24.258   0.6816  584.095   31.311  562.518   38.209  628.206   54.631   23.627   0.8086   24.889   1.0975 -1.262064 1.363188 
1 1 1   18    5   30 o   14.949   0.8721  228.249   25.962  254.214   36.933  202.886   36.502   15.805   1.1684   14.092   1.2951 1.713379 1.744267 
1 1 1   18    5   31 o   25.670   0.8110  670.812   41.623  687.974   58.820  653.598   58.909   26.005   1.1309   25.335   1.1626 0.6702518 1.621906 
1 1 1   18    5   32 o   13.488   0.9124  184.271   24.614   0.0000   0.0000  184.271   24.614  ?   ?    13.488   0.9124      ?      ? 
1 1 1   18    5   33 o   7.0968   1.4916   54.009   20.500   0.0000   0.0000   54.009   20.500  ?   ?    7.0968   1.4916      ?      ? 
1 1 1   18    5   34 o   20.890   0.8083  446.917   33.757  447.788   47.089  445.995   48.419   20.919   1.1255   20.862   1.1605 0.5689049E-01 1.616640 
1 1 1   18    5   35 o   8.9032   1.0270   74.358   16.873   55.407   20.165  118.608   30.813   7.1605   1.4576   10.646   1.4472 -3.485513 2.054001 
1 1 1   18    5   36 o   9.7368   0.9512   91.572   17.665   75.354   21.394  126.311   31.312   8.5130   1.2566   10.961   1.4284 -2.447641 1.902416 
1 1 1   18    5   37 o   3.6943   1.0673   6.9140   12.497   5.9750   17.955   7.7964   17.405   3.6660   1.5123   3.7226   1.5065 -0.5657721E-01 2.134615 
1 1 1   18    5   38 o   13.083   0.6431  175.899   16.815  180.456   23.554  171.163   24.013   13.264   0.8879   12.902   0.9306 0.3619261 1.286231 
1 1 1   18    5   39 o   15.198   0.6117  238.215   18.492  265.461   26.110  210.796   26.193   16.098   0.8110   14.298   0.9160 1.799766 1.223394 
1 1 1   18    5   40 o   7.6441   0.9461   63.853   14.126   67.563   19.838   60.037   20.120   7.9548   1.2469   7.3333   1.4231 0.6214795 1.892102 
1 1 1   18    5   41 o   9.2187   0.7721   90.300   14.209   83.773   19.491   97.704   20.758   8.8601   1.1000   9.5773   1.0837 -0.7171841 1.544133 
1 1 1   18    5   42 o   4.9505   1.0630   28.367   12.020   17.530   17.293   38.496   16.719   4.1600   1.5507   5.7410   1.4544 -1.581008 2.126029 
1 1 1   18    5   43 o   3.3810   0.9718   4.3842   11.465   17.684   15.452 -11.9056   17.101   4.0524   1.4735   2.7096   1.2674 1.342757 1.943522 
1 1 1   18    5   44 o   7.8229   0.9289   70.624   14.015   57.134   19.351   85.507   20.325   6.8847   1.4511   8.7611   1.1600 -1.876333 1.857737 
1 1 1   18    6    0 o   32.097   0.7873  1033.30   50.477  1092.28   71.361  974.246   71.409   33.016   1.0807   31.178   1.1452 1.838743 1.574602 
1 1 1   18    6    1 o   78.867   1.3368  6259.67  210.820  6341.44  296.932  6176.54  299.373   79.392   1.8700   78.342   1.9107 1.049515 2.673533 
1 1 1   18    6    2 o   29.649   0.7796  882.293   46.146  939.078   65.050  824.765   65.473   30.614   1.0624   28.685   1.1412 1.928156 1.559222 
1 1 1   18    6    3 o   30.707   0.7951  948.461   48.524  1074.97   68.859  823.664   68.391   32.753   1.0512   28.661   1.1931 4.091503 1.590105 
1 1 1   18    6    4 o   19.913   0.7832  397.782   31.171  410.886   43.813  384.349   44.359   20.247   1.0820   19.580   1.1328 0.6669025 1.566462 
1 1 1   18    6    5 o   68.209   1.0397  4693.93  133.255  4613.69  231.256  4733.81  163.044   67.716   1.7075   68.701   1.1866 -0.9844513 2.079364 
1 1 1   18    6    6 o   47.621   0.6656  2272.11   63.393  2236.27   89.479  2308.22   89.823   47.243   0.9470   47.998   0.9357 -0.7551537 1.331288 
1 1 1   18    6    7 o   6.2295   0.9565   41.061   12.600   13.831   17.939   67.572   17.701   4.2493   1.5803   8.2097   1.0781 -3.960417 1.913012 
1 1 1   18    6    8 o   36.348   0.5874  1323.32   42.696  1331.08   60.184  1315.46   60.579   36.455   0.8255   36.240   0.8358 0.2152214 1.174713 
1 1 1   18    6    9 o   7.2418   0.9203   54.582   12.781   59.930   17.005   47.637   19.378   7.7299   1.1000   6.7538   1.4758 0.9760547 1.840649 
1 1 1   18    6   10 o   18.356   0.5620  337.504   20.620  353.411   29.331  321.962   28.994   18.785   0.7807   17.928   0.8086 0.8562775 1.124000 
1 1 1   18    6   11 o   54.269   0.7240  2954.06   78.544  3058.30  111.191  2850.25  110.965   55.228   1.0067   53.311   1.0407 1.916542 1.447927 
1 1 1   18    6   12 o   34.504   0.5840  1193.07   40.302  1193.89   57.053  1192.26   56.939   34.516   0.8265   34.492   0.8254 0.2342224E-01 1.168047 
1 1 1   18    6   13 o   24.709   0.5528  611.904   27.319  620.860   38.742  603.047   38.528   24.889   0.7783   24.529   0.7854 0.3601551 1.105689 
1 1 1   18    6   14 o   15.717   0.5905  248.053   18.524  265.671   26.167  230.354   26.227   16.278   0.8037   15.155   0.8653 1.123672 1.181013 
1 1 1   18    6   15 o   22.633   0.5517  513.690   24.971  520.385   35.183  506.894   35.446   22.782   0.7721   22.484   0.7883 0.2984829 1.103434 
1 1 1   18    6   16 o   17.235   0.5769  299.140   19.785  332.527   27.901  265.373   28.059   18.209   0.7661   16.261   0.8628 1.948515 1.153864 
1 1 1   18    6   17 o   19.847   0.5605  395.202   22.246  390.854   31.135  399.737   31.796   19.736   0.7888   19.958   0.7966 -0.2223320 1.121052 
1 1 1   18    6   18 o   43.709   0.6466  1920.73   56.496  1985.30   79.904  1856.17   79.892   44.447   0.8989   42.970   0.9296 1.477139 1.293113 
1 1 1   18    6   19 o   17.943   0.5721  323.702   20.467  356.377   29.154  291.947   28.740   18.840   0.7737   17.046   0.8430 1.794277 1.144249 
1 1 1   18    6   20 o   8.8882   0.8018   80.577   13.980   62.414   19.704   98.988   19.838   7.8597   1.2535   9.9167   1.0002 -2.056978 1.603629 
1 1 1   18    6   21 o   22.013   0.5509  486.794   24.246  500.001   34.269  473.555   34.310   22.314   0.7679   21.713   0.7901 0.6008148 1.101752 
1 1 1   18    6   22 o   11.510   0.6791  134.126   15.552  146.236   21.684  121.299   22.317   12.053   0.8996   10.967   1.0175 1.085847 1.358129 
1 1 1   18    6   23 o   8.7907   0.7913   78.144   13.893   81.790   19.494   74.381   19.804   9.0021   1.0828   8.5792   1.1542 0.4228258 1.582574 
1 1 1   18    6   24 o   10.286   0.7211  106.691   14.825  105.290   20.564  108.207   21.391   10.217   1.0064   10.355   1.0329 -0.1381655 1.442103 
1 1 1   18    6   25 o   26.873   0.5582  726.751   30.000  715.279   42.398  738.255   42.456   26.660   0.7952   27.087   0.7837 -0.4272423 1.116458 
1 1 1   18    6   26 o   6.6622   1.0041   47.153   13.298   31.471   18.949   62.374   18.668   5.4854   1.6172   7.8391   1.1907 -2.353784 2.008207 
1 1 1   18    6   27 o   13.211   0.6344  176.071   16.762  173.813   23.611  178.366   23.802   13.125   0.8994   13.297   0.8950 -0.1713581 1.268869 
1 1 1   18    6   28 f   16.187   0.7152  261.556   22.112  253.526   27.282  276.932   37.753   15.856   0.8603   16.519   1.1427 -0.6630058 1.430377 
1 1 1   18    6   29 o   23.272   0.6901  551.640   30.251  559.677   37.176  535.891   52.043   23.570   0.7886   22.975   1.1326 0.5958385 1.380127 
1 1 1   18    6   30 o   19.934   0.6864  396.929   25.943  385.864   31.767  419.087   44.954   19.559   0.8121   20.308   1.1068 -0.7497787 1.372757 
1 1 1   18    6   31 o   13.623   1.2777  189.806   34.813   0.0000   0.0000  189.806   34.813  ?   ?    13.623   1.2777      ?      ? 
1 1 1   18    6   32 o   8.8528   1.1745   80.061   20.795   0.0000   0.0000   80.061   20.795  ?   ?    8.8528   1.1745      ?      ? 
1 1 1   18    6   33 o   10.537   1.0378  113.064   21.871   0.0000   0.0000  113.064   21.871  ?   ?    10.537   1.0378      ?      ? 
1 1 1   18    6   34 o   10.049   1.0905  105.446   21.904  108.781   31.661  102.385   30.334   10.199   1.5522   9.8998   1.5321 0.2987795 2.180959 
1 1 1   18    6   35 o   14.363   0.7550  209.067   20.526  203.611   25.113  220.048   35.627   14.141   0.8880   14.585   1.2213 -0.4439220 1.510012 
1 1 1   18    6   36 o   6.1665   1.1950   45.910   16.127   58.666   19.523   18.502   28.617   7.3789   1.3734   4.9540   1.9559 2.424993 2.389958 
1 1 1   18    6   37 o   4.2664   1.1063   16.071   12.674   8.7923   18.237   22.870   17.627   3.8336   1.5453   4.6993   1.5834 -0.8656795 2.212502 
1 1 1   18    6   38 o   3.5552   1.0406   5.4861   12.084   6.4787   16.749   4.4085   17.451   3.5824   1.4672   3.5280   1.4760 0.5443025E-01 2.081188 
1 1 1   18    6   39 o   4.4029   1.0048   14.578   12.727   39.051   17.605 -12.2093   18.419   5.8935   1.4922   2.9122   1.3460 2.981252 2.009561 
1 1 1   18    6   40 o   3.9953   1.0510   12.278   12.146   25.113   17.144  -0.6604   17.212   4.7682   1.5602   3.2225   1.4085 1.545649 2.101931 
1 1 1   18    6   41 o   8.5623   0.8483   80.194   13.882   99.782   20.036   62.110   19.251   9.6996   1.0328   7.4250   1.3459 2.274531 1.696523 
1 1 1   18    6   42 f   7.6048   0.9307   67.928   13.159   38.823   18.793   95.922   18.431   5.6910   1.5898   9.5185   0.9681 -3.827518 1.861423 
1 1 1   18    6   43 o   4.8780   1.0759   28.338   13.065   43.113   17.524   9.8478   19.604   5.9914   1.4728   3.7646   1.5688 2.226816 2.151845 
1 1 1   18    6   44 o   4.0908   1.0857   18.632   12.044   20.390   16.021   16.347   18.265   4.1924   1.5036   3.9893   1.5666 0.2031507 2.171413 
1 1 1   18    7    0 o   37.751   0.8364  1429.36   63.122  1460.05   88.663  1397.82   89.886   38.164   1.1616   37.338   1.2037 0.8255234 1.672781 
1 1 1   18    7    1 o   27.390   0.7627  752.339   41.748  780.531   58.820  723.718   59.265   27.909   1.0538   26.871   1.1028 1.037577 1.525303 
1 1 1   18    7    2 o   25.589   0.7592  657.782   38.700  728.536   54.884  587.813   54.578   26.964   1.0177   24.215   1.1270 2.749332 1.518496 
1 1 1   18    7    3 o   52.056   0.9982  2724.60  103.758  2881.10  146.108  2565.37  147.372   53.573   1.3636   50.539   1.4580 3.034481 1.996308 
1 1 1   18    7    4 o   4.5790   1.1992   15.318   13.806   20.801   24.419   12.742   16.738   5.0632   1.8506   4.0948   1.5258 0.9683976 2.398451 
1 1 1   18    7    5 o   88.425   1.2705  7872.46  211.627  7877.85  367.025  7869.77  259.022   88.344   2.0772   88.506   1.4633 -0.1620636 2.540907 
1 1 1   18    7    6 o   33.815   0.5740  1145.10   38.816  1125.42   54.742  1165.00   55.046   33.523   0.8165   34.107   0.8070 -0.5849495 1.147976 
1 1 1   18    7    7 o   28.614   0.5495  819.630   31.429  782.675   44.049  857.954   44.858   27.956   0.7878   29.271   0.7663 -1.314724 1.099001 
1 1 1   18    7    8 o   18.747   0.5515  353.308   20.597  374.003   28.492  330.652   29.811   19.326   0.7371   18.169   0.8204 1.157431 1.102910 
1 1 1   18    7    9 o   23.523   0.5456  554.154   25.667  560.472   36.388  547.898   36.211   23.656   0.7691   23.389   0.7741 0.2670937 1.091202 
1 1 1   18    7   10 o   18.762   0.5642  352.703   21.164  345.329   30.101  359.910   29.761   18.567   0.8106   18.956   0.7850 -0.3889351 1.128415 
1 1 1   18    7   11 o   23.591   0.5460  557.621   25.757  545.942   36.517  569.184   36.336   23.344   0.7821   23.837   0.7622 -0.4928303 1.092084 
1 1 1   18    7   12 o   37.864   0.6035  1437.46   45.702  1431.46   64.780  1443.40   64.486   37.785   0.8572   37.943   0.8498 -0.1580849 1.207039 
1 1 1   18    7   13 o   6.3102   0.9460   40.895   13.208   6.6854   18.402   77.236   18.967   3.8520   1.5525   8.7683   1.0816 -4.916290 1.892076 
1 1 1   18    7   14 f   32.979   0.5792  1090.84   38.195  1112.18   53.933  1069.38   54.100   33.304   0.8097   32.654   0.8284 0.6491051 1.158382 
1 1 1   18    7   15 o   6.9582   0.9824   50.135   13.384   62.405   19.115   38.336   18.745   7.8727   1.2140   6.0438   1.5449 1.828954 1.964802 
1 1 1   18    7   16 o   35.041   0.5892  1232.41   41.295  1227.31   58.326  1237.53   58.474   34.969   0.8340   35.114   0.8326 -0.1455994 1.178464 
1 1 1   18    7   17 o   11.333   0.7025  130.495   15.687  155.692   22.142  105.101   22.228   12.449   0.8893   10.217   1.0879 2.232318 1.405086 
1 1 1   18    7   18 o   9.2269   0.7829   85.959   14.401   77.801   20.321   94.189   20.411   8.7830   1.1569   9.6708   1.0553 -0.8877020 1.565860 
1 1 1   18    7   19 o   19.836   0.5573  395.250   22.104  385.574   31.364  404.800   31.157   19.594   0.8003   20.079   0.7759 -0.4851627 1.114676 
1 1 1   18    7   20 o   15.021   0.5930  226.760   17.805  217.008   25.132  236.587   25.229   14.695   0.8551   15.347   0.8220 -0.6514397 1.186091 
1 1 1   18    7   21 o   15.182   0.5955  231.776   18.077  228.674   25.697  234.816   25.434   15.080   0.8520   15.283   0.8321 -0.2031193 1.190910 
1 1 1   18    7   22 o   33.556   0.5828  1132.51   39.115  1123.43   55.328  1141.57   55.304   33.421   0.8277   33.692   0.8207 -0.2704697 1.165667 
1 1 1   18    7   23 o   23.354   0.5523  547.977   25.797  548.223   36.561  547.732   36.403   23.359   0.7826   23.349   0.7795 0.1002502E-01 1.104608 
1 1 1   18    7   24 o   16.718   0.5798  281.367   19.380  273.757   27.486  288.890   27.329   16.491   0.8334   16.944   0.8064 -0.4532070 1.159656 
1 1 1   18    7   25 o   20.008   0.5625  402.879   22.508  399.814   31.662  406.010   32.002   19.931   0.7943   20.085   0.7967 -0.1534729 1.124977 
1 1 1   18    7   26 o   19.337   0.5632  376.564   21.768  393.163   30.872  360.152   30.698   19.763   0.7810   18.910   0.8117 0.8528290 1.126423 
1 1 1   18    7   27 o   17.646   0.5845  313.693   20.627  309.888   28.888  317.652   29.462   17.538   0.8236   17.755   0.8297 -0.2173634 1.169057 
1 1 1   18    7   28 o   20.500   0.8001  423.367   32.805  423.367   32.805   0.0000   0.0000   20.500   0.8001  ?   ?       ?      ? 
1 1 1   18    7   29 o   31.477   0.8146  998.870   51.285  998.870   51.285   0.0000   0.0000   31.477   0.8146  ?   ?       ?      ? 
1 1 1   18    7   30 o   5.1165   1.2552   23.926   15.201   20.349   18.978   30.328   25.391   4.6751   1.6405   5.5579   1.9003 -0.8828363 2.510438 
1 1 1   18    7   31 o   19.033   0.8205  365.817   31.234   0.0000   0.0000  365.817   31.234  ?   ?    19.033   0.8205      ?      ? 
1 1 1   18    7   32 o   18.826   0.8229  358.227   30.984   0.0000   0.0000  358.227   30.984  ?   ?    18.826   0.8229      ?      ? 
1 1 1   18    7   33 o   13.500   0.9276  185.010   25.046   0.0000   0.0000  185.010   25.046  ?   ?    13.500   0.9276      ?      ? 
1 1 1   18    7   34 o   10.748   0.9081  115.848   18.453  109.089   22.402  130.113   32.545   10.324   1.0850   11.172   1.4565 -0.8484545 1.816209 
1 1 1   18    7   35 f   14.344   0.7502  195.377   20.458  163.437   24.681  265.498   36.570   12.641   0.9762   16.047   1.1395 -3.405974 1.500471 
1 1 1   18    7   36 o   11.999   0.8272  148.491   18.663  147.079   22.784  151.372   32.537   11.985   0.9505   12.014   1.3541 -0.2961731E-01 1.654430 
1 1 1   18    7   37 o   9.2880   0.7957   89.664   14.776   86.660   20.744   92.758   21.052   9.1266   1.1364   9.4494   1.1139 -0.3228264 1.591329 
1 1 1   18    7   38 o   5.3921   1.1221   32.254   13.049   26.391   18.381   38.210   18.527   4.9474   1.6154   5.8367   1.5580 -0.8893647 2.244267 
1 1 1   18    7   39 o   5.9730   1.0878   40.643   13.312   30.853   18.991   50.099   18.665   5.2455   1.6344   6.7005   1.4360 -1.454918 2.175609 
1 1 1   18    7   40 o   8.1652   0.9142   72.975   14.246   92.865   20.687   55.034   19.647   9.3641   1.1046   6.9664   1.4570 2.397623 1.828352 
1 1 1   18    7   41 o   4.5882   1.0383   21.284   12.208   3.9950   17.145   39.069   17.388   3.3927   1.4433   5.7837   1.4930 -2.390944 2.076622 
1 1 1   18    7   42 o   5.4284   1.1158   35.699   12.898   38.891   17.145   31.538   19.578   5.7321   1.4839   5.1248   1.6668 0.6073108 2.231678 
1 1 1   18    7   43 o   6.6158   1.1870   56.512   15.577   48.548   25.985   60.980   19.462   6.0275   1.9164   7.2040   1.4012 -1.176558 2.374020 
1 1 1   18    7   44 o   3.3906   1.0421   1.4224   14.283 -22.4921   24.173   14.250   17.704   2.9460   1.4145   3.8353   1.5308 -0.8892345 2.084201 
1 1 1   18    8    0 o   34.916   0.8127  1223.17   56.721  1260.17   79.739  1185.27   80.701   35.453   1.1246   34.379   1.1737 1.073601 1.625486 
1 1 1   18    8    1 o   14.999   0.8036  225.670   23.844  271.875   34.537  183.586   32.961   16.470   1.0485   13.528   1.2182 2.941330 1.607289 
1 1 1   18    8    2 o   10.817   0.8931  117.733   19.184  114.558   28.695  120.299   25.796   10.683   1.3431   10.952   1.1777 -0.2692890 1.786277 
1 1 1   18    8    3 o   56.716   1.0532  3235.93  119.318  3394.82  167.835  3073.56  169.661   58.134   1.4435   55.299   1.5340 2.835102 2.106430 
1 1 1   18    8    4 o   8.8386   0.9141   74.266   15.386   91.984   27.191   65.922   18.660   9.5697   1.4207   8.1075   1.1508 1.462179 1.828281 
1 1 1   18    8    5 o   13.540   0.7621  189.587   19.037  168.311   33.252  199.961   23.218   12.950   1.2839   14.130   0.8216 -1.180514 1.524279 
1 1 1   18    8    6 o   52.027   0.7013  2713.19   72.966  2747.43  103.147  2678.89  103.233   52.356   0.9851   51.697   0.9984 0.6588326 1.402571 
1 1 1   18    8    7 o   9.0218   0.7684   85.488   13.206  106.745   17.862   59.861   19.613   10.322   0.8652   7.7215   1.2700 2.600633 1.536741 
1 1 1   18    8    8 o   57.585   0.7490  3325.64   86.266  3299.32  121.921  3352.03  122.075   57.357   1.0628   57.814   1.0558 -0.4575081 1.498076 
1 1 1   18    8    9 o   63.167   0.7997  4003.56  101.027  4062.36  142.973  3944.93  142.776   63.632   1.1234   62.702   1.1385 0.9292717 1.599479 
1 1 1   18    8   10 o   43.746   0.6406  1918.28   56.051  1917.03   79.400  1919.52   79.136   43.732   0.9078   43.760   0.9042 -0.2882767E-01 1.281282 
1 1 1   18    8   11 o   29.367   0.5568  864.261   32.705  869.612   46.360  858.959   46.145   29.457   0.7869   29.276   0.7881 0.1810703 1.113689 
1 1 1   18    8   12 o   21.107   0.5507  446.563   23.246  439.267   32.803  453.923   32.946   20.934   0.7835   21.281   0.7741 -0.3469772 1.101392 
1 1 1   18    8   13 o   24.216   0.5467  587.888   26.476  597.069   37.416  578.680   37.470   24.406   0.7666   24.026   0.7798 0.3797665 1.093467 
1 1 1   18    8   14 o   30.131   0.5643  910.438   34.005  892.076   47.885  929.119   48.299   29.824   0.8028   30.438   0.7934 -0.6139488 1.128675 
1 1 1   18    8   15 o   32.870   0.5767  1084.35   37.897  1047.92   53.594  1120.80   53.596   32.315   0.8292   33.424   0.8018 -1.108624 1.153446 
1 1 1   18    8   16 o   10.862   0.6958  118.816   15.087  111.355   21.452  126.120   21.224   10.522   1.0194   11.202   0.9473 -0.6803207 1.391647 
1 1 1   18    8   17 o   24.210   0.5543  588.166   26.836  571.914   37.631  604.984   38.281   23.869   0.7883   24.551   0.7796 -0.6814194 1.108699 
1 1 1   18    8   18 o   25.376   0.5516  646.685   27.986  630.037   39.581  663.329   39.574   25.048   0.7901   25.704   0.7698 -0.6559830 1.103106 
1 1 1   18    8   19 o   28.406   0.5596  810.125   31.790  793.998   44.737  826.573   45.181   28.120   0.7955   28.692   0.7874 -0.5722256 1.119248 
1 1 1   18    8   20 o   13.843   0.6229  192.581   17.236  189.885   23.903  195.502   24.878   13.743   0.8696   13.943   0.8921 -0.1998329 1.245852 
1 1 1   18    8   21 o   41.736   0.6327  1753.60   52.791  1697.09   74.536  1810.49   74.781   41.057   0.9077   42.415   0.8815 -1.357574 1.265331 
1 1 1   18    8   22 o   11.215   0.6857  126.757   15.373  127.670   21.437  125.792   22.056   11.258   0.9521   11.172   0.9871 0.8613014E-01 1.371459 
1 1 1   18    8   23 o   31.999   0.5765  1029.76   36.873  986.870   51.995  1073.15   52.298   31.325   0.8299   32.673   0.8003 -1.347143 1.152957 
1 1 1   18    8   24 o   9.8711   0.7272   98.457   14.355   96.783   20.138  100.186   20.469   9.7858   1.0289   9.9564   1.0279 -0.1706343 1.454425 
1 1 1   18    8   25 o   12.259   0.6685  151.549   16.382  146.367   22.762  157.117   23.597   12.042   0.9451   12.477   0.9456 -0.4343166 1.336946 
1 1 1   18    8   26 o   20.334   0.5555  416.271   22.589  419.007   31.845  413.500   32.047   20.402   0.7804   20.265   0.7907 0.1362991 1.110976 
1 1 1   18    8   27 o   15.819   0.5998  252.433   18.964  263.174   26.775  241.622   26.863   16.160   0.8284   15.479   0.8678 0.6816025 1.199696 
1 1 1   18    8   28 o   13.572   0.8199  199.105   20.311  223.029   25.132  154.055   34.488   14.872   0.8449   12.271   1.4053 2.601210 1.639715 
1 1 1   18    8   29 o   15.484   0.7340  242.800   21.602  242.140   26.683  244.056   36.802   15.487   0.8615   15.482   1.1886 0.4970551E-02 1.467921 
1 1 1   18    8   30 o   17.745   0.6910  307.250   23.538  280.193   28.927  360.268   40.493   16.655   0.8684   18.835   1.0749 -2.180187 1.381915 
1 1 1   18    8   31 o   3.9947   1.5746   10.046   18.517   0.0000   0.0000   10.046   18.517  ?   ?    3.9947   1.5746      ?      ? 
1 1 1   18    8   32 o   13.414   0.9071  182.359   24.335   0.0000   0.0000  182.359   24.335  ?   ?    13.414   0.9071      ?      ? 
1 1 1   18    8   33 o   20.900   0.7967  441.822   33.303   0.0000   0.0000  441.822   33.303  ?   ?    20.900   0.7967      ?      ? 
1 1 1   18    8   34 o   4.3956   1.1783  -0.2019   15.238 -18.0646   18.403   38.758   27.179   2.7714   1.3021   6.0198   1.9642 -3.248381 2.356633 
1 1 1   18    8   35 o   9.4837   0.9534   91.564   17.304   85.984   21.293  102.417   29.694   9.1203   1.1674   9.8471   1.5077 -0.7267962 1.906822 
1 1 1   18    8   36 o   5.2146   1.2727   28.392   15.815   31.509   19.233   21.885   27.789   5.3747   1.6397   5.0545   1.9469 0.3202372 2.545435 
1 1 1   18    8   37 o   5.3785   1.1341   29.664   13.872   47.933   20.888   15.250   18.554   6.5369   1.6086   4.2201   1.5992 2.316783 2.268263 
1 1 1   18    8   38 o   4.3237   1.0955   16.601   12.990   2.6747   19.202   28.352   17.638   3.5738   1.5241   5.0735   1.5741 -1.499683 2.191060 
1 1 1   18    8   39 o   10.470   0.8722  110.790   17.619  139.448   30.145   95.922   21.714   11.400   1.3221   9.5396   1.1381 1.860806 1.744487 
1 1 1   18    8   40 o   3.7208   1.1109   4.5014   13.510   14.070   23.322  -0.3309   16.573   4.2819   1.7399   3.1598   1.3816 1.122151 2.221725 
1 1 1   18    8   41 o   9.2457   0.9811   96.923   16.443   92.435   28.252   99.223   20.221   8.8376   1.6593   9.6538   1.0473 -0.8161736 1.962191 
1 1 1   18    8   42 o   4.2533   1.1727   17.699   14.771   7.8842   23.507   24.102   18.988   3.9167   1.6787   4.5899   1.6379 -0.6731350 2.345397 
1 1 1   18    8   43 o   4.6089   1.1578   24.541   15.042   3.0832   24.243   37.974   19.181   3.7172   1.6463   5.5006   1.6285 -1.783334 2.315646 
1 1 1   18    8   44 o   4.1492   0.9739   12.628   12.488 -17.0374   17.900   40.766   17.432   2.5891   1.2361   5.7092   1.5052 -3.120085 1.947735 
1 1 1   18    9    0 o   34.942   0.8151  1226.53   56.859  1297.78   79.853  1153.25   80.979   35.977   1.1098   33.907   1.1941 2.069553 1.630215 
1 1 1   18    9    1 o   35.452   0.8184  1262.51   57.933  1330.31   81.306  1192.59   82.567   36.424   1.1161   34.480   1.1973 1.943897 1.636850 
1 1 1   18    9    2 o   25.308   0.6458  643.643   30.638  636.001   53.508  647.370   37.371   25.188   1.0622   25.428   0.7348 -0.2405529 1.291597 
1 1 1   18    9    3 o   16.072   0.6666  255.805   19.974  267.156   35.732  250.646   24.090   16.323   1.0945   15.821   0.7613 0.5014448 1.333260 
1 1 1   18    9    4 o   22.272   0.6616  501.427   27.666  484.138   47.880  510.093   33.897   21.973   1.0895   22.570   0.7509 -0.5976753 1.323228 
1 1 1   18    9    5 o   45.829   0.8002  2112.02   68.995  2091.43  119.703  2122.27   84.431   45.637   1.3115   46.021   0.9173 -0.3843613 1.600450 
1 1 1   18    9    6 o   21.869   0.5425  479.135   23.716  496.314   33.523  461.922   33.557   22.262   0.7529   21.476   0.7813 0.7863483 1.085023 
1 1 1   18    9    7 o   48.342   0.6718  2342.39   64.954  2351.24   91.774  2333.51   91.944   48.434   0.9474   48.250   0.9528 0.1835861 1.343655 
1 1 1   18    9    8 o   52.131   0.7027  2725.08   73.245  2643.88  103.440  2806.73  103.729   51.350   1.0072   52.911   0.9802 -1.561546 1.405450 
1 1 1   18    9    9 o   32.219   0.5692  1040.19   36.656  1084.10   52.029  996.920   51.653   32.895   0.7908   31.543   0.8188 1.352505 1.138328 
1 1 1   18    9   10 o   32.825   0.5729  1079.97   37.607  1090.92   53.283  1069.10   53.087   32.991   0.8075   32.659   0.8127 0.3320503 1.145712 
1 1 1   18    9   11 o   41.109   0.6219  1695.53   51.111  1638.17   72.301  1752.82   72.262   40.412   0.8946   41.806   0.8642 -1.394539 1.243849 
1 1 1   18    9   12 o   23.572   0.5474  557.026   25.801  572.507   36.564  541.672   36.413   23.899   0.7650   23.245   0.7833 0.6538258 1.094856 
1 1 1   18    9   13 o   27.631   0.5530  765.545   30.557  769.294   43.150  761.774   43.277   27.699   0.7789   27.563   0.7851 0.1363029 1.105916 
1 1 1   18    9   14 o   16.645   0.5728  278.160   19.054  287.701   26.756  268.342   27.142   16.936   0.7899   16.353   0.8299 0.5823154 1.145700 
1 1 1   18    9   15 o   30.619   0.5679  940.862   34.779  939.646   48.962  942.099   49.410   30.599   0.8000   30.638   0.8063 -0.3905869E-01 1.135899 
1 1 1   18    9   16 o   13.029   0.6239  170.565   16.256  168.971   23.108  172.126   22.873   12.968   0.8910   13.090   0.8737 -0.1217165 1.247887 
1 1 1   18    9   17 o   15.934   0.5783  255.340   18.362  228.099   25.776  283.408   26.164   15.067   0.8554   16.801   0.7786 -1.734540 1.156688 
1 1 1   18    9   18 o   4.0172   1.0198   9.7792   11.840   25.235   16.385  -7.1096   17.128   4.9726   1.5127   3.0618   1.3681 1.910829 2.039619 
1 1 1   18    9   19 o   8.9821   0.7810   81.340   14.021   77.577   19.709   85.196   19.951   8.7705   1.1236   9.1937   1.0850 -0.4232216 1.561964 
1 1 1   18    9   20 o   36.974   0.6006  1374.79   44.410  1360.87   62.800  1388.71   62.812   36.786   0.8536   37.163   0.8451 -0.3765182 1.201163 
1 1 1   18    9   21 o   32.532   0.5770  1064.33   37.537  1072.54   52.873  1055.99   53.299   32.660   0.8095   32.404   0.8224 0.2558098 1.153943 
1 1 1   18    9   22 o   6.1475   1.0557   39.924   12.851   41.748   18.385   38.180   17.970   6.2844   1.4861   6.0106   1.4997 0.2738309 2.111325 
1 1 1   18    9   23 o   7.9499   0.8305   64.025   13.205   63.499   18.609   64.558   18.740   7.9170   1.1753   7.9828   1.1738 -0.6585503E-01 1.661003 
1 1 1   18    9   24 o   13.187   0.6205  175.266   16.352  166.596   22.990  184.143   23.263   12.855   0.8942   13.519   0.8604 -0.6640682 1.240908 
1 1 1   18    9   25 o   13.271   0.6210  177.604   16.481  178.861   23.183  176.319   23.434   13.320   0.8703   13.223   0.8861 0.9694958E-01 1.242004 
1 1 1   18    9   26 o   11.335   0.6934  129.840   15.719  128.704   22.062  131.010   22.402   11.285   0.9775   11.385   0.9838 -0.9988022E-01 1.386865 
1 1 1   18    9   27 o   17.121   0.5846  295.633   19.980  273.139   28.119  318.569   28.394   16.458   0.8543   17.784   0.7983 -1.325441 1.169233 
1 1 1   18    9   28 o   6.2890   1.2408   40.065   15.321   35.964   18.467   49.119   27.442   5.8119   1.5572   6.7662   1.9321 -0.9542766 2.481530 
1 1 1   18    9   29 o   10.261   0.9108  103.960   17.723   96.772   21.535  119.047   31.200   9.7590   1.1034   10.762   1.4495 -1.003222 1.821660 
1 1 1   18    9   30 o   21.978   0.6798  475.826   28.379  448.407   34.607  532.126   49.589   21.076   0.8210   22.879   1.0837 -1.803528 1.359582 
1 1 1   18    9   31 o   17.731   0.8198  317.699   29.073   0.0000   0.0000  317.699   29.073  ?   ?    17.731   0.8198      ?      ? 
1 1 1   18    9   32 o   4.6775   1.6081   21.223   18.190   0.0000   0.0000   21.223   18.190  ?   ?    4.6775   1.6081      ?      ? 
1 1 1   18    9   33 o   8.3417   1.2448   71.636   20.768   0.0000   0.0000   71.636   20.768  ?   ?    8.3417   1.2448      ?      ? 
1 1 1   18    9   34 o   24.455   0.7057  620.338   32.150  636.745   39.264  586.956   56.007   25.058   0.7835   23.852   1.1740 1.205505 1.411457 
1 1 1   18    9   35 o   5.3681   1.2589   30.540   15.478   32.488   19.201   26.926   26.158   5.4627   1.6321   5.2734   1.9172 0.1892204 2.517780 
1 1 1   18    9   36 o   5.4902   1.3189   27.556   18.955   5.4890   26.001   52.587   27.692   4.2100   1.7837   6.7704   1.9433 -2.560456 2.637774 
1 1 1   18    9   37 o   14.098   0.7638  204.226   20.429  213.456   35.198  199.538   25.087   14.256   1.2345   13.941   0.8998 0.3151369 1.527623 
1 1 1   18    9   38 o   11.337   0.8835  135.864   18.517  136.492   33.089  135.578   22.344   11.234   1.4727   11.440   0.9765 -0.2067223 1.767081 
1 1 1   18    9   39 o   8.9432   1.0889   98.959   16.817   64.813   28.992  116.272   20.645   7.3240   1.9461   10.562   0.9773 -3.238424 2.177709 
1 1 1   18    9   40 o   4.3275   1.1748   18.033   13.913   15.895   23.743   19.152   17.169   4.3668   1.7622   4.2881   1.5541 0.7866812E-01 2.349581 
1 1 1   18    9   41 o   5.5753   1.0238   35.881   12.578   56.072   18.024   16.716   17.560   7.0334   1.3300   4.1171   1.5568 2.916378 2.047591 
1 1 1   18    9   42 f   6.6834   1.0446   53.304   13.506   54.109   17.968   52.258   20.479   6.8210   1.3648   6.5457   1.5819 0.2752466 2.089249 
1 1 1   18    9   43 o   4.7884   1.1342   27.938   12.720   24.533   16.908   32.378   19.307   4.5161   1.5505   5.0606   1.6557 -0.5444651 2.268373 
1 1 1   18   10    0 o   5.2049   1.0377   30.644   12.437   1.6751   23.287   42.204   14.710   4.0265   1.6960   6.3832   1.1962 -2.356678 2.075402 
1 1 1   18   10    1 o   27.654   0.6464  761.179   33.734  781.363   58.687  751.219   41.226   27.917   1.0511   27.390   0.7526 0.5267220 1.292726 
1 1 1   18   10    2 o   37.825   0.7042  1406.24   50.653  1523.03   87.784  1347.94   62.019   38.967   1.1264   36.683   0.8453 2.283951 1.408309 
1 1 1   18   10    3 o   45.578   0.7791  2064.78   67.280  2141.98  116.410  2026.06   82.444   46.191   1.2601   44.965   0.9168 1.226082 1.558290 
1 1 1   18   10    4 o   45.981   0.8074  2148.99   69.506  2040.74  120.401  2203.09   85.122   45.073   1.3356   46.888   0.9077 -1.815262 1.614878 
1 1 1   18   10    5 o   34.184   0.6969  1165.49   44.958  1189.49   78.119  1153.60   54.974   34.432   1.1344   33.936   0.8100 0.4959335 1.393882 
1 1 1   18   10    6 o   38.247   0.5967  1465.61   45.636  1432.57   64.443  1498.84   64.634   37.814   0.8521   38.680   0.8355 -0.8660774 1.193384 
1 1 1   18   10    7 o   50.053   0.6850  2511.79   68.570  2480.14   96.838  2543.62   97.108   49.736   0.9735   50.370   0.9639 -0.6338081 1.370014 
1 1 1   18   10    8 o   37.563   0.5953  1414.20   44.709  1372.36   63.080  1456.44   63.377   37.003   0.8524   38.122   0.8312 -1.118889 1.190570 
1 1 1   18   10    9 o   26.650   0.5465  711.818   29.126  706.043   41.345  717.508   41.039   26.542   0.7788   26.758   0.7669 -0.2155380 1.093014 
1 1 1   18   10   10 o   16.938   0.5675  287.611   19.225  289.469   27.310  285.786   27.070   16.992   0.8036   16.884   0.8016 0.1083374 1.135063 
1 1 1   18   10   11 o   22.549   0.5421  509.879   24.428  484.495   34.456  535.532   34.638   21.984   0.7837   23.115   0.7493 -1.131392 1.084219 
1 1 1   18   10   12 o   19.921   0.5442  397.944   21.679  390.751   30.710  405.088   30.608   19.741   0.7778   20.101   0.7613 -0.3600159 1.088422 
1 1 1   18   10   13 o   16.449   0.5693  271.598   18.717  264.738   26.689  278.237   26.256   16.244   0.8215   16.655   0.7882 -0.4111786 1.138502 
1 1 1   18   10   14 o   43.355   0.6408  1888.17   55.563  1920.14   78.676  1856.35   78.479   43.723   0.8997   42.987   0.9128 0.7351685 1.281689 
1 1 1   18   10   15 o   33.696   0.5803  1140.10   39.097  1106.18   55.220  1174.20   55.364   33.191   0.8318   34.200   0.8094 -1.008949 1.160645 
1 1 1   18   10   16 o   28.655   0.5581  824.443   31.981  835.380   45.179  813.460   45.276   28.846   0.7831   28.463   0.7953 0.3827305 1.116162 
1 1 1   18   10   17 o   23.082   0.5464  534.832   25.211  510.361   35.403  560.007   35.909   22.544   0.7852   23.619   0.7602 -1.074127 1.092884 
1 1 1   18   10   18 o   10.864   0.7139  119.834   14.992   82.732   20.631  161.346   21.822   9.0569   1.1389   12.671   0.8611 -3.614250 1.427815 
1 1 1   18   10   19 o   25.794   0.5529  668.732   28.499  697.050   40.236  640.225   40.370   26.345   0.7636   25.243   0.7996 1.101906 1.105704 
1 1 1   18   10   20 o   27.108   0.5544  738.747   30.048  720.270   42.508  757.200   42.481   26.767   0.7940   27.448   0.7738 -0.6812515 1.108736 
1 1 1   18   10   21 o   4.1902   1.0853   14.385   11.952   11.229   17.202   17.329   16.617   4.0045   1.5344   4.3759   1.5351 -0.3713541 2.170526 
1 1 1   18   10   22 o   7.9002   0.8731   63.185   13.787   61.950   19.107   64.527   19.913   7.8208   1.2215   7.9795   1.2477 -0.1587744 1.746132 
1 1 1   18   10   23 o   20.796   0.5526  435.237   22.972  450.648   32.506  419.861   32.469   21.166   0.7679   20.426   0.7948 0.7400856 1.105177 
1 1 1   18   10   24 o   9.7087   0.7566   96.004   14.570  108.852   20.463   82.794   20.750   10.380   0.9856   9.0369   1.1481 1.343559 1.513122 
1 1 1   18   10   25 o   26.939   0.5611  731.473   30.196  764.052   42.444  698.084   42.969   27.552   0.7702   26.325   0.8161 1.226696 1.122202 
1 1 1   18   10   26 o   9.9018   0.7518  100.260   14.694   82.590   20.913  117.493   20.651   9.0198   1.1593   10.784   0.9575 -1.764009 1.503580 
1 1 1   18   10   27 o   16.149   0.7123  255.335   21.899  237.635   26.714  291.599   38.237   15.348   0.8703   16.951   1.1279 -1.603142 1.424627 
1 1 1   18   10   28 o   19.657   0.6890  383.897   25.656  369.423   31.318  413.429   44.735   19.139   0.8182   20.175   1.1087 -1.036314 1.377902 
1 1 1   18   10   29 o   10.871   0.9180  120.879   19.197  120.981   24.088  120.701   31.781   10.911   1.1039   10.832   1.4670 0.7895374E-01 1.835968 
1 1 1   18   10   30 o   14.308   0.9598  211.204   27.226  203.804   40.858  217.115   36.515   14.053   1.4537   14.563   1.2537 -0.5095215 1.919611 
1 1 1   18   10   31 o   9.0410   1.1577   83.503   20.933   0.0000   0.0000   83.503   20.933  ?   ?    9.0410   1.1577      ?      ? 
1 1 1   18   10   32 o   11.194   1.0348  127.710   23.167   0.0000   0.0000  127.710   23.167  ?   ?    11.194   1.0348      ?      ? 
1 1 1   18   10   33 o   10.820   1.0361  119.656   22.421   0.0000   0.0000  119.656   22.421  ?   ?    10.820   1.0361      ?      ? 
1 1 1   18   10   34 o   9.7276   1.1843  102.487   22.474   94.182   31.858  110.715   31.709   9.2258   1.7911   10.229   1.5499 -1.003537 2.368617 
1 1 1   18   10   35 o   10.043   1.1222  110.359   21.530   87.232   30.710  132.712   30.191   8.8342   1.7993   11.251   1.3417 -2.417204 2.244426 
1 1 1   18   10   36 o   9.5707   1.0930   98.439   20.915  102.046   29.858   94.965   29.307   9.7489   1.5313   9.3924   1.5601 0.3565397 2.186092 
1 1 1   18   10   37 o   11.977   0.8229  146.520   19.161  135.448   24.044  165.785   31.716   11.421   1.0526   12.533   1.2653 -1.111919 1.645877 
1 1 1   18   10   38 o   4.5148   1.1482   20.479   13.189   19.233   19.931   21.450   17.591   4.4854   1.6662   4.5442   1.5803 -0.5874872E-01 2.296448 
1 1 1   18   10   39 o   5.1442   1.0829   29.408   13.184   11.949   19.029   45.527   18.284   3.9723   1.5865   6.3161   1.4743 -2.343793 2.165759 
1 1 1   18   10   40 o   4.3382   1.0966   19.742   12.360   12.598   18.147   25.925   16.882   3.9149   1.5538   4.7615   1.5478 -0.8466115 2.193150 
1 1 1   18   10   41 o   3.4147   0.9612   2.1907   11.342 -15.7950   15.902   20.813   16.181   2.4934   1.1832   4.3360   1.5152 -1.842639 1.922429 
1 1 1   18   10   42 o   4.2514   0.9325   14.763   12.196   41.283   16.134 -20.6025   18.630   5.9079   1.3888   2.5949   1.2448 3.313055 1.865020 
1 1 1   18   10   43 o   4.7457   1.0581   27.944   12.413   40.222   16.484   11.863   18.866   5.7303   1.4401   3.7612   1.5507 1.969063 2.116256 
1 1 1   18   11    0 o   36.469   0.6973  1311.97   48.205  1399.34   83.852  1268.83   58.914   37.349   1.1226   35.590   0.8277 1.758675 1.394692 
1 1 1   18   11    1 o   27.191   0.6377  727.154   32.969  784.510   57.127  698.510   40.371   27.972   1.0211   26.410   0.7643 1.562336 1.275496 
1 1 1   18   11    2 o   31.631   0.6852  1023.02   40.435  945.721   69.982  1061.76   49.542   30.701   1.1397   32.561   0.7608 -1.859062 1.370301 
1 1 1   18   11    3 o   27.708   0.6529  768.969   34.119  770.798   59.085  768.054   41.791   27.723   1.0656   27.694   0.7545 0.2927589E-01 1.305715 
1 1 1   18   11    4 o   15.850   0.6945  253.371   20.417  247.717   36.270  255.994   24.702   15.712   1.1542   15.987   0.7725 -0.2756376 1.388909 
1 1 1   18   11    5 o   48.826   0.8207  2383.44   75.630  2420.81  131.196  2364.85   92.557   49.082   1.3365   48.570   0.9528 0.5125923 1.641371 
1 1 1   18   11    6 o   16.160   0.5595  261.845   17.998  229.446   25.133  295.946   25.785   15.132   0.8305   17.189   0.7501 -2.056753 1.119070 
1 1 1   18   11    7 o   32.377   0.5663  1051.14   36.612  978.943   51.532  1124.73   52.025   31.251   0.8245   33.502   0.7764 -2.250711 1.132527 
1 1 1   18   11    8 o   23.365   0.5355  546.573   25.013  526.136   34.785  568.457   35.995   22.913   0.7591   23.817   0.7557 -0.9039288 1.071088 
1 1 1   18   11    9 o   24.329   0.5405  593.332   26.296  586.181   37.346  600.364   37.031   24.183   0.7722   24.475   0.7565 -0.2919693 1.081001 
1 1 1   18   11   10 o   15.912   0.5716  253.745   18.184  258.045   26.172  249.732   25.283   16.042   0.8158   15.782   0.8010 0.2597237 1.143281 
1 1 1   18   11   11 o   7.2524   0.9219   53.952   13.067   52.313   18.902   55.453   18.085   7.0828   1.3840   7.4219   1.2183 -0.3390894 1.843841 
1 1 1   18   11   12 o   27.044   0.5493  733.739   29.698  712.927   42.049  754.454   41.951   26.660   0.7886   27.428   0.7648 -0.7679710 1.098540 
1 1 1   18   11   13 o   12.584   0.6240  159.240   15.641  141.429   21.931  177.678   22.314   11.865   0.9242   13.304   0.8386 -1.439326 1.247993 
1 1 1   18   11   14 o   32.896   0.5745  1086.38   37.799  1095.05   53.426  1077.69   53.486   33.028   0.8088   32.764   0.8162 0.2639809 1.149087 
1 1 1   18   11   15 o   16.287   0.5678  266.433   18.468  248.385   25.953  284.947   26.285   15.726   0.8252   16.848   0.7801 -1.121587 1.135533 
1 1 1   18   11   16 o   12.850   0.6286  166.568   16.040  142.899   22.552  190.798   22.818   11.918   0.9461   13.781   0.8279 -1.863029 1.257181 
1 1 1   18   11   17 o   29.928   0.5614  899.438   33.598  875.844   47.412  923.238   47.619   29.532   0.8027   30.323   0.7852 -0.7912579 1.122884 
1 1 1   18   11   18 o   7.9131   0.8893   65.335   13.389   82.109   18.962   48.655   18.908   9.0255   1.0505   6.8006   1.4353 2.224920 1.778639 
1 1 1   18   11   19 o   29.940   0.5644  901.075   33.796  901.693   47.684  900.452   47.906   29.950   0.7961   29.929   0.8003 0.2145958E-01 1.128819 
1 1 1   18   11   20 o   30.882   0.5680  958.956   35.067  994.343   49.644  923.718   49.540   31.454   0.7892   30.310   0.8172 1.143120 1.136055 
1 1 1   18   11   21 o   18.685   0.5653  350.806   21.117  337.662   29.591  364.446   30.144   18.328   0.8073   19.043   0.7915 -0.7149315 1.130557 
1 1 1   18   11   22 o   13.645   0.6114  187.844   16.652  175.344   23.623  200.190   23.477   13.189   0.8955   14.101   0.8325 -0.9110651 1.222705 
1 1 1   18   11   23 o   12.048   0.6647  146.598   15.982  158.731   22.714  134.699   22.493   12.546   0.9052   11.550   0.9737 0.9962797 1.329490 
1 1 1   18   11   24 o   14.968   0.6047  225.873   18.090  236.845   25.686  215.073   25.482   15.332   0.8377   14.605   0.8724 0.7263088 1.209437 
1 1 1   18   11   25 o   9.0254   0.8036   82.933   14.450   88.700   20.100   76.765   20.789   9.3582   1.0739   8.6927   1.1958 0.6655493 1.607236 
1 1 1   18   11   26 f   10.658   0.7530  115.719   15.959  104.436   22.981  126.230   22.180   10.145   1.1327   11.172   0.9927 -1.027266 1.506098 
1 1 1   18   11   27 o   2.8056   0.9379 -25.8706   13.736 -36.9950   18.026 -10.4640   21.213   2.2901   1.1262   3.3210   1.5000 -1.030843 1.875748 
1 1 1   18   11   28 o   18.861   0.8104  361.534   30.554  376.902   43.999  347.222   42.460   19.248   1.1430   18.473   1.1493 0.7751274 1.620843 
1 1 1   18   11   29 o   21.605   0.8133  477.950   34.865  410.806   49.375  544.723   49.239   20.055   1.2310   23.156   1.0632 -3.100227 1.626566 
1 1 1   18   11   30 o   15.064   0.8860  229.700   26.693   0.0000   0.0000  229.700   26.693  ?   ?    15.064   0.8860      ?      ? 
1 1 1   18   11   31 o   5.0298   1.6343   25.871   18.822   0.0000   0.0000   25.871   18.822  ?   ?    5.0298   1.6343      ?      ? 
1 1 1   18   11   32 o   6.0387   1.6033   39.574   19.688   0.0000   0.0000   39.574   19.688  ?   ?    6.0387   1.6033      ?      ? 
1 1 1   18   11   33 o   6.1014   1.2280   42.715   16.067   26.793   27.108   51.337   19.949   5.3295   1.9495   6.8733   1.4938 -1.543775 2.456038 
1 1 1   18   11   34 o   4.3536   1.2187   11.931   14.616   19.260   26.840   8.8419   17.426   4.9078   1.9070   3.7994   1.5179 1.108371 2.437342 
1 1 1   18   11   35 o   6.5322   1.2524   46.610   15.889   44.039   19.133   52.322   28.521   6.3066   1.5321   6.7578   1.9816 -0.4512153 2.504819 
1 1 1   18   11   36 f   10.727   0.9251  125.840   18.621  137.142   23.409  106.369   30.726   11.519   1.0161   9.9352   1.5463 1.584144 1.850265 
1 1 1   18   11   37 o   12.855   0.7986  170.674   19.970  163.379   25.236  182.895   32.665   12.552   1.0052   13.158   1.2412 -0.6060467 1.597253 
1 1 1   18   11   38 o   4.4854   1.0716   17.033   12.959   37.098   18.869  -0.8784   17.828   5.6944   1.5939   3.2765   1.4327 2.417928 2.143168 
1 1 1   18   11   39 o   3.1684   0.9618  -5.5319   11.928   13.405   17.655 -21.4344   16.179   3.9533   1.5437   2.3834   1.1476 1.569849 1.923541 
1 1 1   18   11   40 o   7.2835   0.9916   61.782   13.907   45.291   20.345   76.243   19.053   6.1491   1.6285   8.4180   1.1317 -2.268822 1.983109 
1 1 1   18   11   41 o   3.6266   1.0486   8.3286   12.057   3.0089   15.856   15.622   18.566   3.2046   1.3763   4.0485   1.5824 -0.8439367 2.097170 
1 1 1   18   11   42 o   10.245   0.7389  112.991   15.059   99.384   20.258  129.801   22.515   9.5494   1.0607   10.940   1.0291 -1.390439 1.477828 
1 1 1   18   11   43 o   3.6760   1.0389   11.048   11.756   3.8087   15.765   20.116   17.645   3.1689   1.3667   4.1832   1.5650 -1.014310 2.077781 
1 1 1   18   12    0 o   51.122   0.8477  2642.78   81.422  2565.36  140.883  2681.61   99.773   50.522   1.3943   51.722   0.9645 -1.199871 1.695376 
1 1 1   18   12    1 f   18.608   0.6360  345.355   22.282  351.806   38.876  342.199   27.192   18.730   1.0378   18.485   0.7355 0.2444496 1.272012 
1 1 1   18   12    2 o   60.587   0.9342  3666.71  107.135  3754.84  185.116  3622.32  131.373   61.086   1.5152   60.088   1.0932 0.9982300 1.868379 
1 1 1   18   12    3 o   36.327   0.6959  1300.64   47.984  1394.43   83.326  1254.11   58.692   37.275   1.1177   35.378   0.8295 1.896816 1.391881 
1 1 1   18   12    4 o   41.178   0.7609  1721.35   58.838  1644.13  101.475  1760.46   72.217   40.448   1.2544   41.909   0.8616 -1.461018 1.521787 
1 1 1   18   12    5 o   33.282   0.7055  1125.06   43.914  1072.68   76.298  1151.01   53.700   32.674   1.1676   33.889   0.7923 -1.215141 1.410991 
1 1 1   18   12    6 o   42.503   0.6247  1812.56   53.065  1729.16   74.927  1896.48   75.163   41.519   0.9023   43.487   0.8642 -1.967876 1.249403 
1 1 1   18   12    7 o   37.018   0.5894  1374.43   43.611  1317.84   61.542  1431.51   61.809   36.251   0.8488   37.786   0.8179 -1.534756 1.178751 
1 1 1   18   12    8 o   25.861   0.5381  670.352   27.827  656.312   39.222  684.581   39.486   25.588   0.7664   26.134   0.7554 -0.5461445 1.076137 
1 1 1   18   12    9 o   31.271   0.5622  980.762   35.147  948.880   49.695  1012.67   49.717   30.761   0.8078   31.781   0.7822 -1.019970 1.124409 
1 1 1   18   12   10 o   46.068   0.6578  2131.19   60.595  2073.97   85.667  2188.48   85.722   45.447   0.9425   46.690   0.9180 -1.242638 1.315675 
1 1 1   18   12   11 o   35.677   0.5881  1277.66   41.946  1230.72   59.234  1324.87   59.408   35.018   0.8458   36.337   0.8175 -1.319191 1.176257 
1 1 1   18   12   12 o   30.633   0.5609  941.829   34.358  921.372   48.618  962.238   48.562   30.300   0.8023   30.967   0.7841 -0.6671429 1.121816 
1 1 1   18   12   13 o   16.038   0.5635  258.302   18.065  266.537   25.464  249.956   25.634   16.296   0.7813   15.779   0.8123 0.5173378 1.127028 
1 1 1   18   12   14 o   49.447   0.6858  2459.84   67.820  2456.80   95.946  2462.89   95.879   49.417   0.9708   49.478   0.9689 -0.6179428E-01 1.371563 
1 1 1   18   12   15 o   30.288   0.5617  921.256   34.023  914.918   48.035  927.636   48.198   30.183   0.7957   30.393   0.7929 -0.2095280 1.123340 
1 1 1   18   12   16 o   34.064   0.5803  1166.10   39.507  1112.15   55.852  1220.11   55.890   33.272   0.8393   34.857   0.8017 -1.584576 1.160692 
1 1 1   18   12   17 o   14.220   0.5956  203.214   16.938  200.529   23.889  205.928   24.020   14.125   0.8457   14.314   0.8390 -0.1894474 1.191260 
1 1 1   18   12   18 o   43.324   0.6414  1889.59   55.574  1914.77   78.585  1864.40   78.601   43.615   0.9009   43.034   0.9133 0.5814514 1.282822 
1 1 1   18   12   19 o   40.057   0.6202  1614.88   49.677  1575.19   70.100  1654.91   70.409   39.560   0.8860   40.554   0.8681 -0.9939346 1.240393 
1 1 1   18   12   20 o   22.192   0.5486  494.788   24.350  492.322   34.367  497.274   34.505   22.136   0.7763   22.247   0.7755 -0.1111450 1.097252 
1 1 1   18   12   21 o   12.264   0.6562  151.683   16.083  144.403   22.654  159.081   22.837   11.966   0.9466   12.563   0.9089 -0.5976152 1.312331 
1 1 1   18   12   22 f   18.923   0.5741  360.237   21.716  367.227   31.353  353.792   30.106   19.098   0.8208   18.748   0.8029 0.3498344 1.148241 
1 1 1   18   12   23 o   24.361   0.5588  597.450   27.223  595.657   38.834  599.183   38.173   24.323   0.7983   24.398   0.7823 -0.7515907E-01 1.117685 
1 1 1   18   12   24 o   14.755   0.7794  234.679   20.957  182.732   35.791  261.781   25.853   13.386   1.3369   16.123   0.8018 -2.736122 1.558838 
1 1 1   18   12   25 o   3.4286   1.0727  -4.9982   14.083  -9.5719   23.570  -2.4586   17.563   3.5675   1.5988   3.2896   1.4306 0.2778611 2.145369 
1 1 1   18   12   26 o   20.084   0.6808  393.553   26.067  454.525   45.458  363.681   31.818   21.176   1.0733   18.992   0.8377 2.184170 1.361523 
1 1 1   18   12   27 o   3.8252   1.1682  -1.7448   16.455  -8.0399   24.224   3.6487   22.422   3.6685   1.6340   3.9818   1.6700 -0.3133402 2.336436 
1 1 1   18   12   28 o   16.419   0.8436  274.046   27.589  310.279   40.051  241.328   38.058   17.461   1.1469   15.377   1.2375 2.083779 1.687265 
1 1 1   18   12   29 o   17.692   0.8419  320.959   29.633  285.180   42.044  356.277   41.772   16.686   1.2598   18.698   1.1170 -2.011745 1.683724 
1 1 1   18   12   30 o   3.8849   1.1841 -11.9528   14.900   20.494   30.656 -21.9882   17.049   5.2404   2.0375   2.5294   1.2072 2.711022 2.368278 
1 1 1   18   12   31 o   9.1391   1.1338   85.445   20.723   0.0000   0.0000   85.445   20.723  ?   ?    9.1391   1.1338      ?      ? 
1 1 1   18   12   32 o   5.5687   1.6006   33.504   18.774   0.0000   0.0000   33.504   18.774  ?   ?    5.5687   1.6006      ?      ? 
1 1 1   18   12   33 o   4.3114   1.2304   10.716   15.490   14.269   27.276   9.0253   18.819   4.7061   1.8924   3.9167   1.5730 0.7894630 2.460753 
1 1 1   18   12   34 o   13.611   0.8034  196.332   20.477  177.045   34.773  206.570   25.335   12.999   1.3375   14.223   0.8906 -1.223528 1.606883 
1 1 1   18   12   35 o   15.781   0.7478  255.045   22.216  249.792   27.075  265.871   38.866   15.623   0.8665   15.940   1.2191 -0.3172550 1.495698 
1 1 1   18   12   36 o   18.665   0.7133  356.106   25.523  345.391   31.664  375.980   43.123   18.353   0.8626   18.976   1.1362 -0.6233425 1.426610 
1 1 1   18   12   37 o   9.8130   0.9218  102.507   17.410  102.021   21.878  103.348   28.751   9.8659   1.1088   9.7600   1.4729 0.1059055 1.843572 
1 1 1   18   12   38 o   4.0791   1.0829   13.222   12.584   25.028   18.289   2.6083   17.341   4.7766   1.6128   3.3815   1.4454 1.395060 2.165730 
1 1 1   18   12   39 f   3.2442   0.9949   0.7479   12.104  -5.2600   18.016   5.6911   16.342   3.0668   1.3840   3.4216   1.4297 -0.3547666 1.989844 
1 1 1   18   12   40 o   3.1302   0.9741  -1.6306   12.103  -9.9086   17.996   5.2052   16.354   2.8829   1.3318   3.3775   1.4219 -0.4946167 1.948148 
1 1 1   18   12   41 o   5.7818   1.0886   41.678   13.467   54.760   18.410   26.623   19.751   6.8340   1.3942   4.7295   1.6723 2.104461 2.177251 
1 1 1   18   12   42 o   2.1420   0.7470 -30.0796   11.085 -38.3444   14.763 -19.3989   16.783   1.8468   0.9260   2.4373   1.1724 -0.5905882 1.493991 
1 1 1   18   13    0 o   52.595   0.8490  2755.14   84.489  2852.14  146.495  2706.79  103.422   53.245   1.3757   51.945   0.9955 1.300209 1.698076 
1 1 1   18   13    1 o   16.005   0.6318  248.798   19.109  281.086   33.841  233.682   23.154   16.737   1.0110   15.272   0.7581 1.465062 1.263608 
1 1 1   18   13    2 o   20.553   0.6348  424.659   24.567  420.583   42.557  426.695   30.086   20.469   1.0396   20.637   0.7289 -0.1681767 1.269648 
1 1 1   18   13    3 o   21.418   0.6275  453.098   25.316  480.668   44.539  439.938   30.770   21.882   1.0177   20.954   0.7342 0.9283066 1.254927 
1 1 1   18   13    4 o   32.022   0.6954  1052.21   41.618  962.627   71.577  1097.97   51.153   30.946   1.1565   33.097   0.7728 -2.151051 1.390896 
1 1 1   18   13    5 o   56.099   0.9069  3187.77   95.535  3108.06  165.639  3227.50  116.947   55.506   1.4921   56.692   1.0314 -1.185783 1.813864 
1 1 1   18   13    6 o   36.942   0.5846  1368.85   43.165  1305.90   60.845  1432.65   61.245   36.085   0.8431   37.800   0.8101 -1.714828 1.169222 
1 1 1   18   13    7 f   15.652   0.5539  245.228   17.267  215.474   23.890  277.776   24.987   14.658   0.8149   16.647   0.7505 -1.988354 1.107841 
1 1 1   18   13    8 o   11.108   0.6452  123.538   14.197  101.539   19.497  148.362   20.712   10.055   0.9695   12.160   0.8516 -2.105187 1.290425 
1 1 1   18   13    9 o   20.299   0.5372  413.203   21.809  415.449   30.924  410.981   30.762   20.354   0.7597   20.244   0.7598 0.1097507 1.074402 
1 1 1   18   13   10 o   16.654   0.5604  278.235   18.662  283.665   26.599  272.970   26.191   16.814   0.7910   16.494   0.7940 0.3202267 1.120717 
1 1 1   18   13   11 o   9.8614   0.7089   97.928   13.897   84.476   19.399  112.112   19.919   9.1616   1.0587   10.561   0.9430 -1.399749 1.417788 
1 1 1   18   13   12 o   26.276   0.5475  693.380   28.745  659.665   40.662  727.060   40.642   25.635   0.7931   26.917   0.7549 -1.282480 1.094973 
1 1 1   18   13   13 o   6.3653   0.9821   42.691   12.161   38.323   17.305   46.953   17.094   6.0304   1.4522   6.7003   1.3226 -0.6699233 1.964186 
1 1 1   18   13   14 o   16.109   0.5725  260.870   18.410  280.674   26.139  241.376   25.933   16.719   0.7817   15.500   0.8366 1.219159 1.144947 
1 1 1   18   13   15 o   12.080   0.6381  146.783   15.409  142.343   21.897  151.138   21.686   11.898   0.9202   12.262   0.8843 -0.3646383 1.276224 
1 1 1   18   13   16 o   3.9748   1.0667   11.489   11.686   12.034   16.567   10.950   16.488   4.0126   1.5134   3.9369   1.5037 0.7569313E-01 2.133455 
1 1 1   18   13   17 o   30.734   0.5647  949.596   34.698  914.890   48.957  984.625   49.184   30.167   0.8114   31.301   0.7857 -1.133755 1.129471 
1 1 1   18   13   18 o   10.975   0.6842  120.835   14.979  129.495   22.168  113.559   20.320   11.335   0.9779   10.616   0.9571 0.7185860 1.368301 
1 1 1   18   13   19 f   16.916   0.5824  289.679   19.560  263.542   28.549  312.801   26.852   16.185   0.8820   17.647   0.7608 -1.461391 1.164793 
1 1 1   18   13   20 o   9.6856   1.0344  111.824   16.719   63.816   28.557  136.863   20.624   7.7148   1.8702   11.656   0.8846 -3.941569 2.068882 
1 1 1   18   13   21 o   12.687   0.7681  159.525   18.301  172.679   32.515  153.426   22.141   13.039   1.2469   12.336   0.8974 0.7021980 1.536219 
1 1 1   18   13   22 o   14.290   0.7449  203.897   20.022  214.559   35.233  198.811   24.334   14.535   1.2120   14.044   0.8663 0.4909239 1.489761 
1 1 1   18   13   23 o   21.565   0.7092  490.568   28.295  412.397   48.265  531.500   34.926   20.149   1.1977   22.982   0.7599 -2.832067 1.418394 
1 1 1   18   13   24 o   27.853   0.6886  782.733   36.118  788.185   62.760  780.033   44.164   27.876   1.1257   27.830   0.7934 0.4563332E-01 1.377227 
1 1 1   18   13   25 o   13.445   0.7566  175.786   19.591  210.568   33.536  157.766   24.139   14.398   1.1646   12.493   0.9661 1.904912 1.513198 
1 1 1   18   13   26 f   9.0330   0.8296   82.924   14.979   85.383   21.659   80.670   20.738   9.1600   1.1822   8.9059   1.1643 0.2541151 1.659286 
1 1 1   18   13   27 f   12.272   0.8052  146.152   19.190  125.439   23.893  183.797   32.212   11.115   1.0748   13.429   1.1993 -2.314492 1.610433 
1 1 1   18   13   28 o   18.207   0.7242  339.622   24.991  346.486   30.963  326.793   42.332   18.520   0.8359   17.895   1.1828 0.6246166 1.448382 
1 1 1   18   13   29 o   10.367   0.9151  107.152   18.394   98.257   22.956  123.108   30.746   9.8071   1.1704   10.926   1.4070 -1.119067 1.830130 
1 1 1   18   13   30 o   9.9651   1.1654  112.692   18.431   92.551   37.841  118.956   21.103   9.1118   2.1169   10.818   0.9753 -1.706573 2.330781 
1 1 1   18   13   31 o   4.7441   1.1979  -5.2827   15.645   53.366   30.692 -25.8729   18.186   6.9469   2.0607   2.5413   1.2219 4.405619 2.395756 
1 1 1   18   13   32 o   4.9932   1.6164   26.035   18.424   0.0000   0.0000   26.035   18.424  ?   ?    4.9932   1.6164      ?      ? 
1 1 1   18   13   33 o   8.5375   1.0580   77.993   16.606   78.707   28.648   77.631   20.379   8.4153   1.7588   8.6596   1.1767 -0.2443457 2.116073 
1 1 1   18   13   34 o   6.5362   1.2221   50.897   16.048   35.197   28.881   57.911   19.303   5.7633   2.0237   7.3092   1.3708 -1.545890 2.444273 
1 1 1   18   13   35 o   7.4078   1.0671   52.215   15.632   25.145   19.273  104.269   26.726   4.8926   1.6557   9.9231   1.3467 -5.030455 2.134184 
1 1 1   18   13   36 o   5.9176   1.2438   38.253   15.546   31.225   19.790   49.579   25.123   5.3004   1.6711   6.5348   1.8427 -1.234416 2.487546 
1 1 1   18   13   37 o   8.4626   1.0847   78.863   17.379   76.237   21.928   83.299   28.499   8.4357   1.2997   8.4895   1.7370 -0.5380154E-01 2.169442 
1 1 1   18   13   38 o   7.1166   0.9959   56.463   13.889   67.620   20.353   46.738   19.002   7.8827   1.2910   6.3504   1.5169 1.532273 1.991899 
1 1 1   18   13   39 o   4.8019   1.0198   20.806   12.308   48.486   19.076   1.0668   16.109   6.4384   1.5079   3.1653   1.3733 3.273178 2.039526 
1 1 1   18   13   40 o   5.3440   0.8758   26.478   12.527   67.680   18.444  -8.8053   17.068   7.8660   1.1724   2.8221   1.3013 5.043919 1.751556 
1 1 1   18   13   41 o   4.3404   1.0455   17.881   12.285   1.0887   16.679   37.792   18.162   3.1517   1.3818   5.5292   1.5694 -2.377450 2.091011 
1 1 1   18   13   42 o   4.7898   1.0837   27.407   12.632   13.669   17.517   42.289   18.232   3.7911   1.5193   5.7885   1.5457 -1.997371 2.167382 
1 1 1   18   14    0 o   24.553   0.6286  604.310   29.015  605.855   50.570  603.552   35.426   24.564   1.0294   24.542   0.7217 0.2109909E-01 1.257182 
1 1 1   18   14    1 o   19.641   0.6121  371.060   22.715  434.773   40.508  341.835   27.435   20.812   0.9732   18.469   0.7427 2.343742 1.224217 
1 1 1   18   14    2 o   18.978   0.6273  352.301   22.470  388.165   39.690  335.384   27.259   19.662   1.0093   18.293   0.7451 1.368732 1.254514 
1 1 1   18   14    3 f   22.156   0.6520  506.716   26.684  454.531   46.640  532.110   32.536   21.268   1.0965   23.044   0.7059 -1.776430 1.304095 
1 1 1   18   14    4 o   13.697   0.7016  187.704   18.154  190.478   31.430  186.315   22.238   13.764   1.1418   13.631   0.8157 0.1330538 1.403227 
1 1 1   18   14    5 o   25.021   0.6450  627.363   30.516  631.380   52.631  625.328   37.455   25.067   1.0498   24.976   0.7498 0.9103584E-01 1.290094 
1 1 1   18   14    6 o   47.460   0.6624  2262.42   62.845  2176.54   88.885  2348.27   88.868   46.556   0.9546   48.365   0.9187 -1.809265 1.324891 
1 1 1   18   14    7 o   43.449   0.6330  1896.32   54.961  1809.81   77.768  1982.65   77.686   42.454   0.9159   44.443   0.8740 -1.989201 1.265990 
1 1 1   18   14    8 o   10.143   0.6594  104.125   13.273  113.641   18.287   93.529   19.297   10.639   0.8594   9.6456   1.0003 0.9939213 1.318755 
1 1 1   18   14    9 o   5.9009   0.9962   37.025   11.742   27.664   16.953   45.656   16.279   5.1846   1.5299   6.6171   1.2763 -1.432565 1.992396 
1 1 1   18   14   10 o   22.924   0.5362  527.495   24.573  515.198   34.919  539.559   34.585   22.658   0.7706   23.190   0.7457 -0.5320950 1.072301 
1 1 1   18   14   11 o   25.242   0.5404  639.499   27.279  627.298   38.486  651.819   38.673   24.999   0.7697   25.484   0.7588 -0.4852772 1.080836 
1 1 1   18   14   12 o   9.7939   0.7002   97.693   13.541  112.111   18.795   82.135   19.524   10.560   0.8899   9.0276   1.0813 1.532738 1.400436 
1 1 1   18   14   13 o   20.696   0.5486  429.496   22.692  444.605   32.845  415.698   31.387   21.043   0.7804   20.348   0.7712 0.6946144 1.097206 
1 1 1   18   14   14 o   19.341   0.5480  375.220   21.185  386.474   30.596  364.855   29.362   19.619   0.7797   19.064   0.7701 0.5556850 1.095921 
1 1 1   18   14   15 o   4.2616   1.0886   14.576   11.995   21.187   18.000   9.2957   16.088   4.7230   1.6000   3.8001   1.4764 0.9228826 2.177145 
1 1 1   18   14   16 o   15.572   0.7142  246.618   20.778  238.473   36.285  250.592   25.345   15.355   1.1815   15.788   0.8027 -0.4335623 1.428390 
1 1 1   18   14   17 o   17.113   0.6898  299.348   22.106  282.903   38.194  307.632   27.108   16.730   1.1415   17.496   0.7747 -0.7663517 1.379561 
1 1 1   18   14   18 o   32.511   0.7141  1081.82   43.510  1016.89   74.964  1114.81   53.430   31.717   1.1818   33.305   0.8021 -1.588686 1.428276 
1 1 1   18   14   19 o   24.330   0.6833  606.058   31.018  571.562   53.942  623.098   37.912   23.766   1.1349   24.895   0.7614 -1.129234 1.366640 
1 1 1   18   14   20 o   7.4888   1.0882   58.212   15.170   63.439   25.747   55.433   18.775   7.7075   1.7145   7.2701   1.3406 0.4374466 2.176435 
1 1 1   18   14   21 o   18.359   0.6996  344.301   24.093  329.405   41.629  351.803   29.543   18.023   1.1549   18.695   0.7901 -0.6716232 1.399298 
1 1 1   18   14   22 o   22.403   0.5592  506.534   24.994  473.680   35.729  538.016   34.976   21.684   0.8239   23.123   0.7563 -1.439125 1.118370 
1 1 1   18   14   23 o   12.816   0.6782  168.307   17.124  141.142   24.903  192.671   23.585   11.807   1.0546   13.824   0.8530 -2.017394 1.356410 
1 1 1   18   14   24 o   8.5016   0.9186   73.816   14.968   95.714   22.431   56.237   20.097   9.7086   1.1552   7.2946   1.4287 2.414010 1.837280 
1 1 1   18   14   25 o   4.6902   1.0807   15.905   13.375   39.662   19.963  -3.4454   18.017   6.0927   1.6130   3.2876   1.4389 2.805132 2.161490 
1 1 1   18   14   26 o   20.119   0.6947  413.749   26.613  422.953   33.153  397.072   44.627   20.477   0.8095   19.760   1.1292 0.7167358 1.389389 
1 1 1   18   14   27 o   20.615   0.6855  428.073   27.183  421.579   33.957  439.660   45.358   20.434   0.8309   20.795   1.0906 -0.3616695 1.371039 
1 1 1   18   14   28 f   12.451   0.8757  164.721   20.647  181.859   26.258  136.965   33.417   13.386   0.9808   11.516   1.4509 1.869740 1.751354 
1 1 1   18   14   29 o   5.6693   1.2288   36.673   16.173   5.1698   32.130   47.365   18.718   4.6923   1.9851   6.6464   1.4490 -1.954058 2.457682 
1 1 1   18   14   30 o   13.430   0.8534  182.435   20.624  191.562   39.166  178.933   24.261   13.584   1.4416   13.275   0.9137 0.3088646 1.706783 
1 1 1   18   14   31 o   2.9488   0.9859 -18.7772   14.255 -43.2413   28.175 -10.3612   16.526   3.0666   1.4858   2.8311   1.2962 0.2354870 1.971747 
1 1 1   18   14   32 o   5.6200   1.2743   30.051   15.343   47.317   27.837   22.516   18.389   6.5085   1.9698   4.7315   1.6171 1.777003 2.548590 
1 1 1   18   14   33 o   18.433   0.7187  354.611   24.887  333.004   42.545  365.849   30.683   17.907   1.1880   18.958   0.8092 -1.051754 1.437402 
1 1 1   18   14   34 o   5.3427   1.2173   25.749   14.795   49.602   25.489   13.630   18.168   6.5836   1.8559   4.1018   1.5757 2.481806 2.434595 
1 1 1   18   14   35 o   17.442   0.7322  322.100   23.583  334.233   28.711  296.940   41.344   18.086   0.7937   16.797   1.2307 1.288578 1.464442 
1 1 1   18   14   36 o   3.6571   1.0605   0.9129   14.499   19.253   17.964 -33.3609   24.558   4.4084   1.5909   2.9058   1.4029 1.502566 2.121071 
1 1 1   18   14   37 o   5.5649   1.1356   38.040   15.530   55.195   19.195   5.5333   26.423   7.0065   1.4185   4.1233   1.7739 2.883221 2.271275 
1 1 1   18   14   38 o   5.1737   1.1205   31.359   12.668   30.543   18.872   32.029   17.090   5.1112   1.6341   5.2363   1.5335 -0.1251321 2.240927 
1 1 1   18   14   39 o   6.2265   1.0513   45.791   12.910   42.347   19.044   48.719   17.561   5.9514   1.5753   6.5016   1.3925 -0.5501652 2.102541 
1 1 1   18   14   40 o   7.8866   0.9283   70.756   14.243   62.234   19.823   79.851   20.478   7.2860   1.4113   8.4873   1.2064 -1.201331 1.856693 
1 1 1   18   14   41 o   7.6783   0.8799   66.711   13.492   65.533   18.526   68.042   19.690   7.6277   1.2144   7.7290   1.2738 -0.1013365 1.759875 
1 1 1   18   15    0 o   8.5490   0.9410   81.881   13.388   60.808   24.979   90.375   15.859   7.6057   1.6864   9.4923   0.8353 -1.886656 1.881930 
1 1 1   18   15    1 o   37.665   0.7059  1413.31   50.220  1459.92   87.343  1390.29   61.380   38.099   1.1462   37.231   0.8243 0.8682365 1.411867 
1 1 1   18   15    2 f   9.5995   0.8044   93.068   14.203   91.708   25.655   93.668   17.055   9.5377   1.3449   9.6613   0.8826 -0.1236153 1.608706 
1 1 1   18   15    3 o   26.064   0.6482  688.563   31.802  662.197   54.680  702.040   39.095   25.665   1.0652   26.462   0.7387 -0.7969646 1.296304 
1 1 1   18   15    4 o   15.484   0.6552  235.090   19.315  258.969   33.508  223.209   23.636   16.050   1.0439   14.917   0.7922 1.132594 1.310463 
1 1 1   18   15    5 o   62.870   0.9928  4051.12  116.706  3822.94  202.095  4165.29  142.951   61.404   1.6456   64.335   1.1110 -2.931133 1.985530 
1 1 1   18   15    6 o   27.595   0.5357  763.880   29.562  773.032   41.855  754.770   41.760   27.761   0.7539   27.430   0.7612 0.3306961 1.071327 
1 1 1   18   15    7 o   12.853   0.5918  165.760   15.206  172.401   21.770  159.435   21.247   13.104   0.8307   12.601   0.8431 0.5031672 1.183525 
1 1 1   18   15    8 o   28.119   0.5429  793.660   30.521  777.487   43.374  809.522   42.956   27.833   0.7792   28.404   0.7562 -0.5705948 1.085766 
1 1 1   18   15    9 o   6.1960   0.9782   41.567   12.258   24.106   18.296   55.788   16.511   4.9514   1.6114   7.4405   1.1095 -2.489185 1.956440 
1 1 1   18   15   10 o   30.682   0.5614  945.237   34.444  949.325   49.139  941.288   48.293   30.746   0.7991   30.618   0.7887 0.1287479 1.122740 
1 1 1   18   15   11 o   17.038   0.5612  290.661   19.093  314.279   27.812  269.609   26.258   17.691   0.7861   16.384   0.8013 1.306763 1.122480 
1 1 1   18   15   12 o   9.6113   0.8566   96.471   15.257   84.270   26.269  102.682   18.742   9.1179   1.4405   10.105   0.9274 -0.9867735 1.713224 
1 1 1   18   15   13 o   4.8547   1.0102   23.327   13.349 -17.4411   23.565   42.592   16.199   3.3349   1.5346   6.3746   1.3143 -3.039703 2.020486 
1 1 1   18   15   14 o   29.752   0.6765  883.461   38.018  915.529   66.139  867.636   46.462   30.119   1.0980   29.386   0.7906 0.7337170 1.352954 
1 1 1   18   15   15 o   7.5823   1.0188   54.107   14.525   79.536   25.755   42.246   17.589   8.8402   1.4567   6.3245   1.4248 2.515663 2.037635 
1 1 1   18   15   16 o   16.695   0.6845  277.447   21.545  290.942   37.725  270.915   26.247   16.972   1.1114   16.417   0.7994 0.5552044 1.368994 
1 1 1   18   15   17 o   8.0577   0.9713   60.820   14.638   99.831   24.994   40.451   18.060   9.9297   1.2585   6.1856   1.4797 3.744097 1.942525 
1 1 1   18   15   18 o   7.6842   0.9239   59.995   13.740   74.652   20.760   48.569   18.329   8.5810   1.2096   6.7874   1.3968 1.793581 1.847800 
1 1 1   18   15   19 o   10.262   0.7247  107.952   14.651   93.742   21.689  119.878   19.870   9.6204   1.1272   10.903   0.9112 -1.282747 1.449465 
1 1 1   18   15   20 o   14.106   0.6219  200.022   17.506  219.566   25.446  182.461   24.121   14.760   0.8620   13.451   0.8966 1.309152 1.243763 
1 1 1   18   15   21 o   5.4287   1.0872   29.501   12.631   42.956   19.220   19.271   16.759   6.3497   1.5313   4.5077   1.5438 1.841918 2.174417 
1 1 1   18   15   22 o   10.462   0.7427  110.382   15.509  119.844   22.710  102.113   21.230   10.881   1.0435   10.042   1.0570 0.8386927 1.485340 
1 1 1   18   15   23 o   11.682   0.7023  139.000   16.288  125.399   23.677  151.219   22.442   11.126   1.0641   12.238   0.9169 -1.112157 1.404623 
1 1 1   18   15   24 o   17.285   0.5961  300.751   20.585  315.321   29.953  287.712   28.337   17.681   0.8471   16.890   0.8389 0.7903519 1.192141 
1 1 1   18   15   25 o   28.242   0.5666  805.128   31.973  772.594   45.557  836.711   44.885   27.672   0.8231   28.811   0.7790 -1.138687 1.133294 
1 1 1   18   15   26 o   14.736   0.7550  219.670   21.303  217.512   26.492  223.618   35.838   14.666   0.9031   14.806   1.2103 -0.1393671 1.510097 
1 1 1   18   15   27 o   15.796   0.7584  257.730   22.919  268.108   28.868  240.036   37.695   16.276   0.8868   15.315   1.2306 0.9602404 1.516873 
1 1 1   18   15   28 o   14.317   0.7787  210.785   21.212  215.060   26.399  202.995   35.634   14.568   0.9061   14.065   1.2668 0.5027218 1.557446 
1 1 1   18   15   29 o   4.7761   1.2915   13.089   15.687   32.484   30.604   6.1784   18.269   5.8017   2.0785   3.7505   1.5338 2.051193 2.583091 
1 1 1   18   15   30 o   13.490   0.8625  189.461   20.928  182.801   38.899  192.175   24.828   13.232   1.4699   13.749   0.9029 -0.5168619 1.725059 
1 1 1   18   15   31 o   22.178   0.7442  517.588   29.980  472.611   54.014  537.614   36.042   21.336   1.2658   23.019   0.7829 -1.682726 1.488305 
1 1 1   18   15   32 o   7.5686   1.1698   64.853   16.543   55.071   29.104   69.522   20.107   6.9592   1.9906   8.1781   1.2293 -1.218930 2.339621 
1 1 1   18   15   33 o   8.0299   1.1216   68.310   16.551   81.416   29.044   62.007   20.142   8.5025   1.7657   7.5574   1.3836 0.9451113 2.243243 
1 1 1   18   15   34 f   12.995   0.7742  172.471   19.084  185.538   33.107  165.969   23.354   13.284   1.2461   12.706   0.9190 0.5773811 1.548362 
1 1 1   18   15   35 o   11.589   0.8844  149.749   18.359  162.509   22.249  122.516   32.503   12.565   0.8853   10.613   1.5313 1.952064 1.768803 
1 1 1   18   15   36 o   9.5774   0.9037   92.885   16.835   73.721   21.128  126.210   27.861   8.3003   1.2727   10.854   1.2834 -2.554120 1.807476 
1 1 1   18   15   37 o   6.4220   1.2134   45.752   15.622   33.706   19.443   67.691   26.240   5.3558   1.6512   7.4883   1.7785 -2.132534 2.426823 
1 1 1   18   15   38 o   8.5336   1.0492   82.722   16.694   81.662   20.826   84.627   27.923   8.6733   1.2006   8.3939   1.7211 0.2794218 2.098429 
1 1 1   18   15   39 o   3.2363   1.0373  -4.4692   14.261  -1.9627   18.173  -8.4865   23.007   3.1685   1.4130   3.3041   1.5189 -0.1356115 2.074558 
1 1 1   18   15   40 o   4.6603   1.2015   26.447   15.383   34.228   17.973   5.1370   29.744   5.2587   1.5808   4.0620   1.8099 1.196790 2.403077 
1 1 1   18   15   41 o   3.0246   0.9997  -8.3224   13.136  -9.4575   15.327  -5.1825   25.492   2.5866   1.2065   3.4627   1.5944 -0.8760591 1.999447 
1 1 1   18   16    0 o   11.059   0.7498  128.546   14.849  110.158   26.999  136.521   17.779   10.451   1.2916   11.667   0.7620 -1.215570 1.499635 
1 1 1   18   16    1 o   27.343   0.6360  747.198   32.835  761.604   56.960  740.028   40.183   27.521   1.0349   27.165   0.7396 0.3558598 1.271986 
1 1 1   18   16    2 o   27.049   0.6210  708.707   31.926  817.031   56.060  656.712   38.840   28.510   0.9832   25.587   0.7590 2.923174 1.242030 
1 1 1   18   16    3 o   30.785   0.6735  964.012   38.923  918.230   67.098  987.232   47.785   30.200   1.1109   31.370   0.7616 -1.170496 1.346935 
1 1 1   18   16    4 o   5.1892   1.2096   23.180   13.182   34.897   25.925   19.095   15.308   5.9258   1.9174   4.4526   1.4752 1.473287 2.419204 
1 1 1   18   16    5 o   26.413   0.6397  672.560   31.859  785.720   57.026  621.217   38.412   27.945   1.0203   24.881   0.7719 3.064648 1.279419 
1 1 1   18   16    6 o   25.179   0.6577  626.255   30.930  668.238   55.388  607.230   37.286   25.760   1.0751   24.599   0.7579 1.160738 1.315363 
1 1 1   18   16    7 o   21.123   0.7475  447.781   31.581   0.0000   0.0000  447.781   31.581  ?   ?    21.123   0.7475      ?      ? 
1 1 1   18   16    8 o   18.420   0.7446  340.532   27.429   0.0000   0.0000  340.532   27.429  ?   ?    18.420   0.7446      ?      ? 
1 1 1   18   16    9 o   16.787   0.7618  282.911   25.577   0.0000   0.0000  282.911   25.577  ?   ?    16.787   0.7618      ?      ? 
1 1 1   18   16   10 o   25.452   0.7721  652.824   39.294  650.976   54.975  654.755   56.183   25.417   1.0815   25.487   1.1022 -0.6988335E-01 1.544176 
1 1 1   18   16   11 o   34.931   0.8295  1231.32   57.905  1166.06   81.284  1298.56   82.509   33.985   1.1959   35.877   1.1499 -1.891823 1.659042 
1 1 1   18   16   12 o   19.382   0.7752  378.708   30.028  358.378   41.917  400.137   43.036   18.846   1.1121   19.919   1.0803 -1.072760 1.550424 
1 1 1   18   16   13 o   10.323   0.7871  103.993   15.666  121.107   26.642   94.948   19.368   10.940   1.2177   9.7053   0.9978 1.234482 1.574265 
1 1 1   18   16   14 o   4.7499   1.1321   12.202   13.845  -3.8541   17.189   41.857   23.361   3.2006   1.4030   6.2991   1.7771 -3.098539 2.264162 
1 1 1   18   16   15 o   10.285   0.8863  108.394   17.218  111.270   21.289  102.957   29.277   10.506   1.0131   10.064   1.4546 0.4424248 1.772614 
1 1 1   18   16   16 o   9.2573   0.9718   89.050   16.366   90.638   20.024   85.853   28.404   9.4772   1.0564   9.0374   1.6315 0.4397764 1.943673 
1 1 1   18   16   17 f   7.3136   0.9479   56.957   13.251   45.717   19.918   65.882   17.749   6.5580   1.5442   8.0693   1.0998 -1.511310 1.895800 
1 1 1   18   16   18 o   11.042   0.6786  123.576   14.923  115.011   21.605  131.391   20.637   10.669   1.0125   11.415   0.9039 -0.7464209 1.357280 
1 1 1   18   16   19 o   11.586   0.6888  137.641   15.710  118.732   23.251  153.524   21.310   10.831   1.0734   12.342   0.8633 -1.511315 1.377510 
1 1 1   18   16   20 f   12.712   0.6434  163.558   16.308  152.895   23.447  173.551   22.698   12.304   0.9528   13.120   0.8650 -0.8161659 1.286892 
1 1 1   18   16   21 o   3.1277   0.9675  -7.7157   11.985   5.7174   17.833 -18.7814   16.185   3.7190   1.5175   2.5364   1.2007 1.182615 1.935041 
1 1 1   18   16   22 o   35.183   0.5974  1249.38   41.990  1193.86   59.795  1303.40   58.979   34.403   0.8690   35.963   0.8200 -1.560593 1.194835 
1 1 1   18   16   23 o   4.4621   1.1276   17.796   12.756   15.540   18.614   19.793   17.516   4.3490   1.6113   4.5752   1.5777 -0.2261767 2.255102 
1 1 1   18   16   24 o   6.2523   1.0877   40.895   13.853   57.849   20.552   26.780   18.752   7.3867   1.4429   5.1179   1.6281 2.268835 2.175450 
1 1 1   18   16   25 o   9.1814   0.8177   85.399   14.941   98.200   21.912   74.275   20.426   9.8270   1.1149   8.5358   1.1965 1.291259 1.635414 
1 1 1   18   16   26 o   20.265   0.7032  419.300   27.130  425.094   33.721  408.664   45.684   20.512   0.8220   20.018   1.1411 0.4947491 1.406312 
1 1 1   18   16   27 o   10.346   0.9010  106.722   18.273   95.133   23.210  125.615   29.635   9.6422   1.2036   11.050   1.3410 -1.407322 1.801923 
1 1 1   18   16   28 o   3.6371   1.1015  -7.4793   14.743 -21.2621   18.871   14.109   23.617   2.7368   1.2958   4.5374   1.7815 -1.800611 2.202935 
1 1 1   18   16   29 o   11.888   0.9644  150.534   19.912  137.748   38.456  155.218   23.275   11.424   1.6830   12.352   0.9422 -0.9274349 1.928806 
1 1 1   18   16   30 o   17.264   0.7721  311.386   24.202  293.482   44.021  319.142   28.974   16.800   1.3101   17.728   0.8172 -0.9276962 1.544119 
1 1 1   18   16   31 o   5.7515   1.2696   37.950   16.244   18.535   31.764   44.825   18.902   5.1083   2.0464   6.3947   1.5033 -1.286354 2.539198 
1 1 1   18   16   32 o   6.0193   1.2299   41.759   15.349   32.013   27.764   46.049   18.420   5.5655   1.9812   6.4730   1.4579 -0.9074783 2.459749 
1 1 1   18   16   33 o   5.7613   1.2924   36.898   16.610   38.025   25.335   36.048   21.997   5.8383   1.8960   5.6843   1.7569 0.1539855 2.584893 
1 1 1   18   16   34 o   5.4036   1.2444   25.116   16.757   56.405   26.860   5.1794   21.441   6.9529   1.8845   3.8544   1.6256 3.098480 2.488773 
1 1 1   18   16   35 o   23.201   0.8013  567.122   37.134  597.682   52.451  536.411   52.580   23.863   1.0990   22.539   1.1664 1.323427 1.602594 
1 1 1   18   16   36 o   6.3977   1.2071   47.686   15.486   43.951   19.928   53.379   24.604   6.1340   1.6056   6.6614   1.8028 -0.5274010 2.414138 
1 1 1   18   16   37 o   5.3733   1.2323   33.738   14.999   29.250   19.629   40.035   23.250   5.0169   1.6708   5.7297   1.8118 -0.7127185 2.464625 
1 1 1   18   16   38 o   4.5794   1.1172   22.749   14.106   36.767   18.110   1.1230   22.494   5.5415   1.5651   3.6173   1.5947 1.924243 2.234438 
1 1 1   18   16   39 o   3.1651   1.0183  -5.2537   13.463  -8.1271   16.745   0.0003   22.642   2.7979   1.2897   3.5322   1.5761 -0.7342892 2.036548 
1 1 1   18   16   40 o   6.0436   1.0143   45.037   13.341   67.370   18.768   22.229   18.967   7.7235   1.2150   4.3637   1.6245 3.359718 2.028637 
1 1 1   18   17    0 o   25.289   0.6361  632.574   29.929  669.763   53.890  615.987   35.990   25.797   1.0445   24.781   0.7262 1.016508 1.272124 
1 1 1   18   17    1 o   58.613   0.9039  3399.96  100.625  3687.53  174.841  3257.53  123.046   60.349   1.4486   56.877   1.0817 3.472073 1.807880 
1 1 1   18   17    2 o   19.648   0.6475  386.091   23.309  392.850   42.750  383.232   27.805   19.750   1.0823   19.546   0.7113 0.2040482 1.295062 
1 1 1   18   17    3 o   37.084   0.8169  1380.89   60.585   0.0000   0.0000  1380.89   60.585  ?   ?    37.084   0.8169      ?      ? 
1 1 1   18   17    4 o   30.657   0.7668  943.401   47.015   0.0000   0.0000  943.401   47.015  ?   ?    30.657   0.7668      ?      ? 
1 1 1   18   17    5 o   13.564   0.6761  182.276   17.444  194.185   30.103  176.256   21.404   13.881   1.0843   13.248   0.8079 0.6335707 1.352184 
1 1 1   18   17    6 o   19.237   0.6367  368.783   23.171  382.305   40.198  362.054   28.355   19.483   1.0316   18.992   0.7465 0.4907951 1.273378 
1 1 1   18   17    7 o   24.402   0.7438  597.667   36.299   0.0000   0.0000  597.667   36.299  ?   ?    24.402   0.7438      ?      ? 
1 1 1   18   17    8 o   6.9296   1.8422   50.814   25.971   0.0000   0.0000   50.814   25.971  ?   ?    6.9296   1.8422      ?      ? 
1 1 1   18   17    9 o   19.286   1.0973  374.961   42.325   0.0000   0.0000  374.961   42.325  ?   ?    19.286   1.0973      ?      ? 
1 1 1   18   17   10 o   21.004   0.7846  444.700   32.935  469.131   47.315  421.737   45.872   21.565   1.0970   20.443   1.1220 1.122381 1.569150 
1 1 1   18   17   11 o   29.254   0.6869  860.541   37.430  866.658   66.441  857.697   45.303   29.290   1.1342   29.217   0.7753 0.7327080E-01 1.373835 
1 1 1   18   17   12 o   22.520   0.6834  516.361   28.293  497.617   50.844  524.768   34.052   22.185   1.1459   22.855   0.7450 -0.6694260 1.366783 
1 1 1   18   17   13 o   15.574   0.8573  245.514   26.590  244.554   39.402  246.316   36.031   15.537   1.2680   15.610   1.1541 -0.7316017E-01 1.714542 
1 1 1   18   17   14 o   29.265   0.6912  861.380   37.715  866.826   66.819  858.834   45.689   29.294   1.1405   29.237   0.7814 0.5754089E-01 1.382480 
1 1 1   18   17   15 o   22.565   0.7068  526.302   28.914  483.186   52.518  545.055   34.636   21.841   1.2023   23.289   0.7436 -1.447929 1.413668 
1 1 1   18   17   16 o   20.677   0.5470  430.025   22.617  436.149   32.279  424.120   31.700   20.821   0.7751   20.533   0.7719 0.2886391 1.093954 
1 1 1   18   17   17 o   14.105   0.6063  200.057   17.061  205.879   25.187  195.122   23.191   14.292   0.8812   13.919   0.8331 0.3725281 1.212632 
1 1 1   18   17   18 o   15.845   0.5757  252.723   18.235  256.188   26.312  249.521   25.293   15.948   0.8250   15.742   0.8034 0.2059336 1.151497 
1 1 1   18   17   19 o   8.5899   0.8129   74.926   13.820   74.384   21.072   75.335   18.308   8.5536   1.2318   8.6263   1.0612 -0.7274532E-01 1.625845 
1 1 1   18   17   20 o   14.320   0.6106  206.993   17.445  203.333   25.426  210.248   23.981   14.196   0.8955   14.444   0.8301 -0.2484579 1.221109 
1 1 1   18   17   21 o   19.877   0.5604  398.305   22.257  387.112   31.888  408.937   31.080   19.600   0.8135   20.153   0.7711 -0.5527000 1.120866 
1 1 1   18   17   22 f   4.8139   1.1354   22.088   12.877   28.555   19.274   16.875   17.305   5.2673   1.6474   4.3606   1.5629 0.9066710 2.270759 
1 1 1   18   17   23 o   13.174   0.6596  177.025   17.214  161.345   25.413  190.320   23.400   12.618   1.0070   13.730   0.8521 -1.111946 1.319164 
1 1 1   18   17   24 o   18.120   0.5867  332.389   21.187  316.370   30.816  346.751   29.178   17.696   0.8707   18.544   0.7867 -0.8474998 1.173480 
1 1 1   18   17   25 o   16.339   0.7020  259.237   22.226  226.908   27.591  319.002   37.513   14.967   0.9217   17.711   1.0591 -2.743272 1.403976 
1 1 1   18   17   26 o   12.826   0.7978  166.234   19.852  161.348   25.029  174.522   32.596   12.604   0.9929   13.049   1.2489 -0.4457893 1.595548 
1 1 1   18   17   27 f   17.012   0.7152  291.286   23.455  282.610   29.296  306.775   39.146   16.700   0.8772   17.324   1.1298 -0.6241283 1.430349 
1 1 1   18   17   28 o   22.967   0.8225  541.247   37.692  539.676   55.175  542.622   51.613   22.915   1.2039   23.019   1.1211 -0.1038208 1.645093 
1 1 1   18   17   29 o   10.973   1.1385  136.167   21.918  109.245   37.884  149.713   26.872   9.8790   1.9863   12.067   1.1134 -2.188356 2.277053 
1 1 1   18   17   30 o   14.731   0.8319  222.073   23.457  233.159   39.717  216.136   29.067   14.942   1.3291   14.520   1.0009 0.4217968 1.663810 
1 1 1   18   17   31 o   3.9598   1.2066   2.3695   16.778  -6.8454   29.568   6.7458   20.376   4.0275   1.7988   3.8920   1.6088 0.1355035 2.413252 
1 1 1   18   17   32 o   12.974   0.9206  177.324   23.823  160.801   33.254  194.743   34.144   12.330   1.3486   13.619   1.2535 -1.289676 1.841182 
1 1 1   18   17   33 o   4.6388   1.2003   8.4033   17.868   43.252   25.335 -26.0850   25.204   6.1413   1.8835   3.1363   1.4886 3.005059 2.400694 
1 1 1   18   17   34 o   25.567   0.8018  686.845   40.996  674.880   57.900  698.875   58.055   25.334   1.1427   25.800   1.1251 -0.4657841 1.603657 
1 1 1   18   17   35 o   11.203   0.9525  136.318   21.281  128.165   30.495  144.057   29.711   10.836   1.4071   11.570   1.2840 -0.7336426 1.904928 
1 1 1   18   17   36 o   5.1539   1.1889   31.660   14.684   39.536   18.790   19.304   23.536   5.7859   1.5795   4.5220   1.7775 1.263922 2.377885 
1 1 1   18   17   37 o   3.4252   1.0418   1.9852   13.370   10.494   17.165 -11.1416   21.320   3.7236   1.4998   3.1268   1.4462 0.5967290 2.083521 
1 1 1   18   17   38 o   5.8053   1.2490   41.845   15.443   38.249   19.559   47.797   25.165   5.5593   1.6441   6.0513   1.8807 -0.4919462 2.498019 
1 1 1   18   17   39 f   6.7948   1.1353   57.497   15.000   57.820   19.436   57.023   23.589   6.9499   1.4454   6.6396   1.7512 0.3102522 2.270646 
1 1 1   18   18    0 o   21.229   0.7007  452.125   29.749   0.0000   0.0000  452.125   29.749  ?   ?    21.229   0.7007      ?      ? 
1 1 1   18   18    1 o   17.696   0.7012  314.185   24.817   0.0000   0.0000  314.185   24.817  ?   ?    17.696   0.7012      ?      ? 
1 1 1   18   18    2 o   16.893   0.7117  286.337   24.044   0.0000   0.0000  286.337   24.044  ?   ?    16.893   0.7117      ?      ? 
1 1 1   18   18    3 o   17.459   0.7266  305.910   25.372   0.0000   0.0000  305.910   25.372  ?   ?    17.459   0.7266      ?      ? 
1 1 1   18   18    4 o   10.583   0.8726  112.564   18.469   0.0000   0.0000  112.564   18.469  ?   ?    10.583   0.8726      ?      ? 
1 1 1   18   18    5 o   16.487   0.5372  273.567   17.666  258.461   25.435  287.647   24.555   16.044   0.7927   16.931   0.7251 -0.8872890 1.074323 
1 1 1   18   18    6 o   30.911   0.5537  959.912   34.210  931.926   48.682  987.214   48.083   30.463   0.7990   31.359   0.7667 -0.8958912 1.107359 
1 1 1   18   18    7 o   23.628   0.5315  560.716   25.090  554.850   36.176  566.154   34.828   23.507   0.7695   23.749   0.7332 -0.2427483 1.062905 
1 1 1   18   18    8 o   33.290   0.5682  1113.04   37.810  1165.28   54.076  1063.07   52.886   34.056   0.7939   32.524   0.8130 1.531532 1.136371 
1 1 1   18   18    9 o   18.609   0.5410  347.122   20.108  362.883   29.403  333.275   27.560   19.004   0.7736   18.214   0.7566 0.7898655 1.082053 
1 1 1   18   18   10 o   23.632   0.5352  561.325   25.276  556.146   36.344  566.177   35.176   23.524   0.7725   23.740   0.7409 -0.2159462 1.070353 
1 1 1   18   18   11 o   6.8724   0.9211   48.083   12.309   62.315   18.470   36.712   16.509   7.8497   1.1765   5.8951   1.4176 1.954605 1.842223 
1 1 1   18   18   12 o   38.632   0.6050  1500.48   46.731  1555.44   66.617  1447.24   65.571   39.330   0.8469   37.933   0.8643 1.396835 1.210055 
1 1 1   18   18   13 o   17.262   0.7017  292.184   22.149  320.880   41.465  280.726   26.201   17.812   1.1640   16.712   0.7839 1.100050 1.403334 
1 1 1   18   18   14 o   29.437   0.6988  874.684   38.262  875.143   67.961  874.471   46.296   29.392   1.1561   29.483   0.7851 -0.9123039E-01 1.397517 
1 1 1   18   18   15 o   6.9616   1.1818   51.227   14.784   47.900   30.008   52.293   16.989   6.7426   2.0462   7.1807   1.1830 -0.4381461 2.363556 
1 1 1   18   18   16 o   23.680   0.6990  574.532   30.313  546.008   54.621  587.227   36.440   23.200   1.1772   24.161   0.7541 -0.9615402 1.398018 
1 1 1   18   18   17 o   10.876   0.9934  131.247   17.804  104.369   33.986  141.413   20.902   9.9106   1.7801   11.842   0.8826 -1.931097 1.986830 
1 1 1   18   18   18 o   20.064   0.7241  419.410   26.213  378.093   47.723  437.262   31.369   19.282   1.2375   20.846   0.7524 -1.563662 1.448299 
1 1 1   18   18   19 o   9.5035   1.0828  105.173   16.800   73.035   31.785  117.632   19.790   8.2124   1.9620   10.795   0.9167 -2.582142 2.165595 
1 1 1   18   18   20 o   15.784   0.7799  264.579   21.963  225.048   40.012  281.626   26.275   14.846   1.3476   16.722   0.7856 -1.876198 1.559888 
1 1 1   18   18   21 o   14.495   0.8235  222.603   20.873  194.411   39.538  233.495   24.577   13.770   1.4356   15.220   0.8074 -1.449581 1.647086 
1 1 1   18   18   22 f   15.550   0.6072  244.974   18.796  234.273   27.583  254.251   25.681   15.224   0.9059   15.877   0.8088 -0.6531191 1.214407 
1 1 1   18   18   23 o   15.739   0.6099  249.673   19.177  264.208   27.878  236.617   26.421   16.173   0.8619   15.305   0.8632 0.8679838 1.219786 
1 1 1   18   18   24 o   6.0080   1.1078   38.391   13.461   44.792   19.962   33.052   18.230   6.4499   1.5637   5.5661   1.5697 0.8837881 2.215642 
1 1 1   18   18   25 o   10.241   1.0016  104.367   18.972   98.447   22.581  118.572   34.980   9.8190   1.1499   10.663   1.6403 -0.8435802 2.003204 
1 1 1   18   18   26 o   10.841   1.1885  126.032   24.831  108.255   35.928  142.290   34.358   9.9698   1.8705   11.712   1.4668 -1.742292 2.377054 
1 1 1   18   18   27 o   5.2831   1.3404   27.281   17.892   34.742   20.682   5.0868   35.670   5.6878   1.6926   4.8785   2.0788 0.8093243 2.680752 
1 1 1   18   18   28 o   5.6151   1.4081   25.863   20.670   51.571   32.250   7.9386   26.928   6.8057   2.1313   4.4245   1.8408 2.381151 2.816214 
1 1 1   18   18   29 o   29.095   0.8264  874.539   48.072  904.516   69.049  846.342   66.967   29.579   1.1672   28.610   1.1703 0.9695473 1.652883 
1 1 1   18   18   30 o   5.2112   1.4016   21.685   20.248   36.640   31.634   11.306   26.353   5.9268   2.1142   4.4957   1.8407 1.431061 2.803221 
1 1 1   18   18   31 o   12.570   0.7989  164.870   19.300  166.422   24.268  162.199   31.838   12.720   0.9539   12.420   1.2818 0.3005476 1.597783 
1 1 1   18   18   32 o   3.5200   1.1236  -9.8685   17.061 -19.5226   24.329  -0.5274   23.931   3.2322   1.5117   3.8078   1.6627 -0.5756614 2.247184 
1 1 1   18   18   33 f   15.627   0.7716  260.733   23.142  232.951   37.167  278.323   29.574   14.823   1.2537   16.430   0.9000 -1.606940 1.543259 
1 1 1   18   18   34 o   5.4498   1.2584   34.219   15.640   29.777   25.987   36.742   19.585   5.2520   1.9106   5.6476   1.6381 -0.3956370 2.516748 
1 1 1   18   18   35 o   7.7189   1.2813   72.384   19.442   70.886   27.703   73.838   27.293   7.6172   1.8392   7.8206   1.7844 -0.2033978 2.562595 
1 1 1   18   18   36 o   2.8023   0.9182 -19.5752   13.670   1.7218   17.431 -53.5998   22.032   3.3012   1.4304   2.3035   1.1515 0.9976673 1.836316 
1 1 1   18   18   37 o   7.6881   1.0998   70.624   15.745   72.553   19.444   66.952   26.831   8.1272   1.1963   7.2489   1.8458 0.8783255 2.199528 
1 1 1   18   18   38 o   5.9611   1.2312   44.982   15.310   42.468   19.524   48.994   24.670   5.8337   1.6172   6.0885   1.8570 -0.2547569 2.462477 
1 1 1   18   18   39 o   4.1915   1.1548   18.438   13.728   13.811   17.664   25.494   21.814   3.8083   1.5259   4.5747   1.7339 -0.7664075 2.309677 
1 1 1   18   19    0 o   18.979   0.6359  360.163   21.986  366.869   40.725  357.404   26.120   19.082   1.0671   18.875   0.6919 0.2070313 1.271759 
1 1 1   18   19    1 o   9.8098   0.8955  105.596   14.090   85.630   28.186  112.246   16.268   9.0456   1.6174   10.574   0.7692 -1.528275 1.790985 
1 1 1   18   19    2 o   11.806   0.7437  142.278   15.311  136.590   29.956  144.290   17.813   11.622   1.2887   11.990   0.7428 -0.3674479 1.487500 
1 1 1   18   19    3 o   15.937   0.6694  247.080   19.668  277.383   36.473  234.655   23.355   16.586   1.0995   15.288   0.7639 1.298017 1.338816 
1 1 1   18   19    4 o   9.2208   0.9684   96.339   14.502   70.808   27.763  105.919   17.006   8.1754   1.7507   10.266   0.8283 -2.090829 1.936775 
1 1 1   18   19    5 o   22.746   0.5229  520.202   23.754  499.909   34.034  539.477   33.169   22.309   0.7628   23.182   0.7154 -0.8722229 1.045780 
1 1 1   18   19    6 f   11.580   0.6052  134.320   13.978  149.010   20.448  121.434   19.152   12.173   0.8399   10.986   0.8716 1.186290 1.210439 
1 1 1   18   19    7 o   43.817   0.6370  1933.22   55.816  1914.74   79.459  1951.22   78.422   43.607   0.9111   44.027   0.8906 -0.4201202 1.274078 
1 1 1   18   19    8 o   3.8494   0.8227   5.6994   10.305 -32.2150   16.115   31.930   13.404   2.1908   1.0749   5.5079   1.2459 -3.317088 1.645499 
1 1 1   18   19    9 o   30.537   0.5565  936.760   33.978  950.535   48.767  923.765   47.367   30.754   0.7929   30.320   0.7811 0.4339352 1.113006 
1 1 1   18   19   10 o   18.152   0.5418  331.132   19.647  327.636   28.364  334.357   27.240   18.058   0.7854   18.246   0.7465 -0.1884651 1.083539 
1 1 1   18   19   11 o   22.016   0.5351  487.106   23.534  486.160   34.067  487.970   32.549   21.993   0.7745   22.039   0.7384 -0.4595375E-01 1.070109 
1 1 1   18   19   12 o   14.129   0.5930  202.439   16.625  184.981   24.375  217.626   22.735   13.548   0.8996   14.710   0.7728 -1.161852 1.185931 
1 1 1   18   19   13 o   26.139   0.5435  687.500   28.402  682.154   40.715  692.568   39.640   26.038   0.7818   26.241   0.7553 -0.2033672 1.087086 
1 1 1   18   19   14 o   7.3418   0.8978   54.479   12.773   67.156   19.642   45.190   16.813   8.1340   1.2074   6.5496   1.3289 1.584436 1.795501 
1 1 1   18   19   15 o   16.120   0.5695  262.385   18.304  249.857   26.535  273.755   25.281   15.747   0.8425   16.494   0.7664 -0.7466373 1.138950 
1 1 1   18   19   16 o   8.3949   0.7926   70.918   13.245   81.329   19.618   62.198   17.954   8.9595   1.0948   7.8303   1.1465 1.129216 1.585238 
1 1 1   18   19   17 o   9.7433   0.7339   95.625   14.248  101.120   21.283   91.161   19.181   9.9928   1.0649   9.4939   1.0102 0.4989071 1.467823 
1 1 1   18   19   18 o   18.674   0.5638  351.063   21.037  355.804   30.525  346.775   29.031   18.792   0.8122   18.557   0.7822 0.2349224 1.127620 
1 1 1   18   19   19 o   13.321   0.8255  183.205   19.562  173.764   36.926  186.888   23.065   13.029   1.4171   13.613   0.8471 -0.5843468 1.650971 
1 1 1   18   19   20 o   6.4426   1.2209   45.534   15.152   38.266   28.849   48.303   17.805   6.1288   2.0248   6.7563   1.3647 -0.6274371 2.441774 
1 1 1   18   19   21 o   20.998   0.7218  449.190   28.110  440.974   49.930  453.003   34.013   20.802   1.2001   21.194   0.8024 -0.3919945 1.443690 
1 1 1   18   19   22 o   5.0111   1.3128   20.822   16.246   22.829   30.366   20.018   19.229   5.3605   2.0424   4.6618   1.6499 0.6986713 2.625515 
1 1 1   18   19   23 o   13.115   0.8677  175.969   21.078  175.960   37.658  175.973   25.435   13.058   1.4419   13.171   0.9655 -0.1134729 1.735355 
1 1 1   18   19   24 o   12.845   0.9810  170.548   24.982  166.270   37.606  173.927   33.421   12.673   1.4838   13.017   1.2837 -0.3444805 1.962018 
1 1 1   18   19   25 o   16.281   1.3085  272.977   42.608  272.977   42.608   0.0000   0.0000   16.281   1.3085  ?   ?       ?      ? 
1 1 1   18   19   26 o   16.014   1.3098  264.813   41.948  264.813   41.948   0.0000   0.0000   16.014   1.3098  ?   ?       ?      ? 
1 1 1   18   19   27 o   11.115   1.6135  130.730   35.870  130.730   35.870   0.0000   0.0000   11.115   1.6135  ?   ?       ?      ? 
1 1 1   18   19   28 o   21.168   0.8288  462.870   35.015  469.894   51.343  456.763   47.876   21.298   1.2053   21.038   1.1378 0.2599411 1.657572 
1 1 1   18   19   29 o   13.416   0.9744  188.533   26.021  196.553   39.030  182.117   34.912   13.647   1.4300   13.186   1.3239 0.4611444 1.948711 
1 1 1   18   19   30 o   11.761   0.9915  152.240   21.346  131.073   37.042  162.764   26.118   10.973   1.6879   12.548   1.0407 -1.575438 1.982943 
1 1 1   18   19   31 o   13.501   0.6938  189.431   18.588  203.700   25.460  173.142   27.203   14.081   0.9041   12.920   1.0527 1.160221 1.387618 
1 1 1   18   19   32 o   13.651   0.8253  198.543   21.726  184.351   34.923  207.504   27.750   13.149   1.3279   14.152   0.9804 -1.002618 1.650651 
1 1 1   18   19   33 o   9.5428   1.0532  106.120   18.291   77.950   28.648  125.506   23.765   8.1561   1.8041   10.929   1.0872 -2.773340 2.106373 
1 1 1   18   19   34 o   4.4275   1.2128   14.308   15.630   32.298   24.805   2.4601   20.129   5.2938   1.8739   3.5612   1.5401 1.732598 2.425540 
1 1 1   18   19   35 o   4.4132   1.1289   8.8237   14.788   43.812   23.681 -13.5450   18.934   5.9649   1.8194   2.8615   1.3368 3.103467 2.257730 
1 1 1   18   19   36 o   6.2621   1.2190   47.998   15.419   46.256   19.489   50.914   25.209   6.2060   1.5692   6.3183   1.8659 -0.1122704 2.438080 
1 1 1   18   19   37 o   3.0516   0.9841  -5.1595   13.018  -1.3186   16.147 -12.2920   22.004   3.0098   1.3378   3.0934   1.4438 -0.8358788E-01 1.968298 
1 1 1   18   19   38 o   3.2643   1.0265   0.5729   13.410   5.1249   16.834  -7.3330   22.184   3.3191   1.4215   3.2096   1.4813 0.1095231 2.053012 
1 1 1   18   20    0 o   33.694   0.6749  1126.90   42.709  1191.09   75.501  1096.69   51.792   34.351   1.0990   33.037   0.7838 1.313519 1.349879 
1 1 1   18   20    1 o   20.494   0.6329  421.639   23.737  425.339   43.516  420.071   28.321   20.532   1.0597   20.457   0.6922 0.7545662E-01 1.265756 
1 1 1   18   20    2 o   25.335   0.6324  638.977   29.866  665.641   53.386  626.831   36.032   25.687   1.0392   24.984   0.7211 0.7033329 1.264860 
1 1 1   18   20    3 o   10.190   0.8111  100.466   14.747  115.085   29.020   95.377   17.122   10.645   1.3630   9.7347   0.8794 0.9107838 1.622105 
1 1 1   18   20    4 o   4.8227   1.0103   1.3130   11.693   57.178   24.428 -15.2927   13.318   7.3314   1.6991   2.3140   1.0935 5.017439 2.020603 
1 1 1   18   20    5 f   15.567   0.5413  243.088   16.830  261.689   24.309  225.961   23.325   16.139   0.7531   14.994   0.7778 1.144454 1.082661 
1 1 1   18   20    6 o   5.0617   1.0210   25.957   11.057   34.987   16.322   18.296   15.033   5.7567   1.4252   4.3668   1.4623 1.389875 2.041942 
1 1 1   18   20    7 o   29.631   0.5482  882.476   32.466  869.570   46.579  894.671   45.277   29.417   0.7917   29.845   0.7585 -0.4274635 1.096430 
1 1 1   18   20    8 o   44.276   0.6413  1973.25   56.784  1977.93   80.912  1968.71   79.709   44.326   0.9127   44.226   0.9012 0.9967804E-01 1.282622 
1 1 1   18   20    9 o   23.713   0.5326  564.520   25.237  579.404   36.635  551.077   34.816   24.008   0.7630   23.417   0.7434 0.5911350 1.065245 
1 1 1   18   20   10 o   17.618   0.5485  312.128   19.286  314.057   28.243  310.444   26.399   17.666   0.7994   17.570   0.7512 0.9548187E-01 1.096961 
1 1 1   18   20   11 o   9.5489   0.7139   93.173   13.467   82.875   19.923  101.839   18.275   9.0483   1.1009   10.050   0.9092 -1.001325 1.427845 
1 1 1   18   20   12 f   27.833   0.5497  780.269   30.561  761.920   44.056  797.289   42.429   27.512   0.8007   28.154   0.7535 -0.6418705 1.099474 
1 1 1   18   20   13 o   32.698   0.5715  1075.84   37.360  1115.34   53.610  1038.55   52.093   33.282   0.8054   32.114   0.8111 1.167725 1.143026 
1 1 1   18   20   14 o   12.090   0.6323  148.230   15.162  140.450   22.604  154.594   20.443   11.792   0.9584   12.388   0.8251 -0.5954628 1.264689 
1 1 1   18   20   15 o   6.9199   0.9635   53.523   12.840   29.116   19.120   73.570   17.328   5.3113   1.6374   8.5286   1.0159 -3.217316 1.926975 
1 1 1   18   20   16 o   19.027   0.7168  376.234   25.355  395.636   31.115  337.886   43.744   19.821   0.7849   18.233   1.1996 1.588049 1.433524 
1 1 1   18   20   17 o   15.186   0.6139  232.803   18.632  241.676   26.227  223.763   26.473   15.482   0.8471   14.891   0.8889 0.5910215 1.227879 
1 1 1   18   20   18 o   12.862   0.6560  167.291   16.858  160.175   23.978  174.246   23.706   12.587   0.9525   13.136   0.9023 -0.5485392 1.312023 
1 1 1   18   20   19 o   6.8849   1.0221   50.397   13.986   69.892   19.954   31.568   19.610   8.2824   1.2046   5.4875   1.6516 2.794856 2.044252 
1 1 1   18   20   20 o   16.113   0.7311  266.117   22.394  272.731   27.868  254.062   37.625   16.436   0.8478   15.791   1.1914 0.6452971 1.462223 
1 1 1   18   20   21 o   10.764   0.9355  123.010   18.655  131.520   22.973  106.533   31.964   11.386   1.0089   10.143   1.5757 1.242744 1.871002 
1 1 1   18   20   22 o   13.278   0.7800  169.967   19.877  147.770   24.310  214.735   34.524   12.061   1.0078   14.495   1.1909 -2.433703 1.560085 
1 1 1   18   20   23 o   3.4631   1.1001  -8.5856   15.082 -10.2005   18.631  -5.5153   25.689   3.0675   1.3936   3.8588   1.7025 -0.7913885 2.200163 
1 1 1   18   20   24 o   3.5343   1.0645  -5.3192   14.879   12.744   18.803 -35.5825   24.338   4.1594   1.6017   2.9092   1.4025 1.250219 2.128915 
1 1 1   18   20   25 o   12.629   0.9769  162.441   24.675  162.441   24.675   0.0000   0.0000   12.629   0.9769  ?   ?       ?      ? 
1 1 1   18   20   26 o   12.002   1.0466  151.253   25.062  149.569   36.598  152.740   34.390   11.918   1.5355   12.086   1.4227 -0.1688662 2.093236 
1 1 1   18   20   27 o   6.8418   1.2879   50.638   21.625   4.1287   31.611   91.551   29.648   4.5492   1.9482   9.1343   1.6849 -4.585160 2.575726 
1 1 1   18   20   28 o   4.2766   1.1117   9.1353   15.947 -39.7737   28.079   32.422   19.375   3.1042   1.4990   5.4489   1.6421 -2.344784 2.223362 
1 1 1   18   20   29 o   3.6834   1.1472  -0.9340   15.404 -12.4211   29.306   3.4516   18.108   3.8238   1.7413   3.5430   1.4941 0.2807512 2.294418 
1 1 1   18   20   30 f   9.6917   1.1063  103.421   19.570  100.473   33.596  104.935   24.076   9.3783   1.8568   10.005   1.2032 -0.6267443 2.212586 
1 1 1   18   20   31 o   6.4571   1.2854   44.791   17.122   66.126   28.319   32.499   21.495   7.5139   1.8870   5.4003   1.7458 2.113564 2.570715 
1 1 1   18   20   32 o   10.484   0.9150  120.354   18.593  102.634   28.554  133.397   24.499   9.6966   1.4724   11.272   1.0867 -1.575472 1.829992 
1 1 1   18   20   33 o   6.1975   1.6649   45.419   21.075   0.0000   0.0000   45.419   21.075  ?   ?    6.1975   1.6649      ?      ? 
1 1 1   18   20   34 o   4.3956   1.6886   18.949   20.865   0.0000   0.0000   18.949   20.865  ?   ?    4.3956   1.6886      ?      ? 
1 1 1   18   20   35 f   5.9871   1.6728   43.756   20.803   0.0000   0.0000   43.756   20.803  ?   ?    5.9871   1.6728      ?      ? 
1 1 1   18   20   36 o   5.9331   1.3028   47.216   18.734   24.122   29.014   63.729   24.534   4.7647   1.9389   7.1016   1.7408 -2.336887 2.605699 
1 1 1   18   20   37 o   4.6020   1.1912   23.545   14.008   16.736   17.615   35.256   23.102   4.0069   1.5482   5.1971   1.8108 -1.190179 2.382428 
1 1 1   18   21    0 o   7.0744   1.0461   51.335   12.490   52.811   26.159   50.900   14.215   7.0430   1.8377   7.1058   1.0002 -0.6284237E-01 2.092273 
1 1 1   18   21    1 o   26.195   0.6314  679.545   30.940  721.430   55.169  660.327   37.370   26.748   1.0313   25.643   0.7287 1.104355 1.262730 
1 1 1   18   21    2 o   8.6743   0.9429   78.034   13.563   76.433   27.344   78.556   15.620   8.5122   1.6658   8.8364   0.8839 -0.3242865 1.885751 
1 1 1   18   21    3 o   6.6764   1.0738   40.466   12.718   64.518   25.433   32.446   14.686   7.8042   1.6792   5.5485   1.3388 2.255687 2.147580 
1 1 1   18   21    4 o   4.0739   1.1272   10.168   11.750   12.242   24.152   9.5253   13.449   4.5469   1.7964   3.6009   1.3622 0.9460456 2.254461 
1 1 1   18   21    5 o   9.9055   0.6458   98.529   12.776  104.479   18.675   93.295   17.517   10.186   0.9167   9.6254   0.9099 0.5600910 1.291665 
1 1 1   18   21    6 o   14.882   0.5516  223.888   16.323  207.584   23.815  238.335   22.417   14.363   0.8291   15.401   0.7278 -1.038151 1.103189 
1 1 1   18   21    7 o   16.859   0.5422  287.115   18.191  269.074   26.523  303.139   24.997   16.351   0.8111   17.367   0.7197 -1.016039 1.084330 
1 1 1   18   21    8 o   24.822   0.5324  620.115   26.393  610.849   38.222  628.559   36.490   24.641   0.7756   25.004   0.7297 -0.3633270 1.064884 
1 1 1   18   21    9 o   15.865   0.5576  253.120   17.644  255.658   25.981  250.948   24.036   15.935   0.8152   15.795   0.7609 0.1406422 1.115117 
1 1 1   18   21   10 o   16.698   0.5547  281.670   18.430  267.837   27.045  293.665   25.184   16.307   0.8292   17.088   0.7369 -0.7809658 1.109319 
1 1 1   18   21   11 o   14.366   0.5779  207.431   16.558  213.375   24.490  202.426   22.473   14.552   0.8415   14.180   0.7924 0.3722124 1.155851 
1 1 1   18   21   12 o   31.668   0.5645  1009.57   35.741  1021.29   51.323  998.530   49.803   31.845   0.8058   31.492   0.7907 0.3527737 1.128987 
1 1 1   18   21   13 o   14.539   0.7519  217.152   20.583  223.790   25.397  204.447   35.134   14.900   0.8523   14.178   1.2390 0.7214518 1.503830 
1 1 1   18   21   14 o   15.080   0.7144  227.565   20.634  221.653   25.570  238.605   34.939   14.826   0.8623   15.335   1.1392 -0.5089025 1.428795 
1 1 1   18   21   15 o   21.839   0.6753  481.239   27.979  479.652   34.475  484.301   47.887   21.822   0.7899   21.856   1.0955 -0.3339386E-01 1.350592 
1 1 1   18   21   16 o   6.9666   1.1451   56.740   15.904   70.759   19.566   29.435   27.305   8.3442   1.1724   5.5891   1.9674 2.755059 2.290221 
1 1 1   18   21   17 o   21.025   0.6798  447.581   27.171  448.369   33.598  446.091   46.194   21.090   0.7965   20.960   1.1019 0.1297798 1.359669 
1 1 1   18   21   18 o   13.495   0.7440  173.366   19.437  138.359   24.137  237.944   32.783   11.680   1.0332   15.310   1.0707 -3.629266 1.487924 
1 1 1   18   21   19 o   15.348   0.7561  242.831   21.824  250.426   26.909  228.232   37.308   15.747   0.8544   14.950   1.2477 0.7969618 1.512255 
1 1 1   18   21   20 f   29.390   0.6951  874.057   38.805  869.241   47.866  883.292   66.282   29.337   0.8158   29.442   1.1256 -0.1051521 1.390163 
1 1 1   18   21   21 o   22.012   0.6759  484.493   28.524  467.703   35.331  515.923   48.340   21.513   0.8212   22.511   1.0737 -0.9982109 1.351721 
1 1 1   18   21   22 o   17.243   0.5948  301.008   20.499  294.505   29.325  307.222   28.667   17.056   0.8597   17.430   0.8223 -0.3733616 1.189646 
1 1 1   18   21   23 o   5.2339   1.1791   28.463   14.071   33.705   19.401   22.647   20.437   5.6070   1.6316   4.8608   1.7026 0.7462316 2.358180 
1 1 1   18   21   24 o   8.1733   1.1784   62.044   18.054   43.718   21.496  105.926   33.262   6.3247   1.6734   10.022   1.6595 -3.697270 2.356719 
1 1 1   18   21   25 o   6.6763   1.3103   47.191   17.050   42.982   20.427   56.858   30.959   6.2543   1.6201   7.0982   2.0598 -0.8438406 2.620574 
1 1 1   18   21   26 o   4.8511   1.2624   22.023   16.073   27.703   19.362   9.4335   28.828   5.1216   1.6570   4.5806   1.9051 0.5410261 2.524883 
1 1 1   18   21   27 o   5.0586   1.2924   24.890   15.903   21.653   29.653   26.196   18.842   5.1298   2.0013   4.9875   1.6358 0.1423645 2.584790 
1 1 1   18   21   28 o   3.2123   1.0451 -12.0631   15.093 -35.7108   28.289  -2.6536   17.844   3.1850   1.5294   3.2397   1.4246 -0.5478859E-01 2.090129 
1 1 1   18   21   29 o   8.8844   1.1079   84.872   17.511   90.887   32.395   82.389   20.814   8.8937   1.8800   8.8751   1.1726 0.1859665E-01 2.215755 
1 1 1   18   21   30 o   7.2277   0.9900   57.450   13.930   70.348   19.746   44.673   19.653   8.1687   1.2086   6.2868   1.5683 1.881834 1.979952 
1 1 1   18   21   31 o   11.065   0.7319  127.788   16.108  126.361   21.637  129.563   24.128   11.020   0.9817   11.111   1.0858 -0.9053707E-01 1.463807 
1 1 1   18   21   32 o   5.6409   1.1344   37.577   13.410   40.712   17.379   32.965   21.082   5.9559   1.4683   5.3260   1.7295 0.6298752 2.268739 
1 1 1   18   21   33 o   13.607   0.8349  207.418   21.357  171.826   34.699  229.126   27.099   12.431   1.3957   14.784   0.9165 -2.353505 1.669703 
1 1 1   18   21   34 o   11.089   1.1066  132.440   24.543   0.0000   0.0000  132.440   24.543  ?   ?    11.089   1.1066      ?      ? 
1 1 1   18   21   35 o   3.9237   1.5986   12.730   19.752   0.0000   0.0000   12.730   19.752  ?   ?    3.9237   1.5986      ?      ? 
1 1 1   18   21   36 o   7.4549   1.3280   73.472   19.622   76.805   30.216   71.041   25.802   7.4859   1.9856   7.4239   1.7639 0.6202507E-01 2.655920 
1 1 1   18   22    0 o   19.496   0.7030  384.013   27.131  379.858   41.307  387.165   35.981   19.390   1.0652   19.601   0.9178 -0.2115192 1.406052 
1 1 1   18   22    1 o   24.643   0.7098  611.234   34.851  632.876   51.934  593.502   47.008   25.030   1.0374   24.255   0.9690 0.7755871 1.419610 
1 1 1   18   22    2 o   33.992   0.7757  1167.57   52.668  1194.71   76.820  1143.50   72.349   34.357   1.1180   33.627   1.0757 0.7294540 1.551489 
1 1 1   18   22    3 o   12.198   0.8637  160.386   19.699  116.701   31.155  189.482   25.426   10.690   1.4572   13.707   0.9275 -3.016374 1.727310 
1 1 1   18   22    4 o   27.129   0.7366  743.439   39.836  751.468   58.880  736.662   54.096   27.253   1.0802   27.005   1.0016 0.2477303 1.473128 
1 1 1   18   22    5 o   23.053   0.5283  534.505   24.354  529.388   34.615  539.521   34.271   22.942   0.7544   23.163   0.7398 -0.2210827 1.056574 
1 1 1   18   22    6 o   30.092   0.5553  911.378   33.416  893.809   47.333  928.836   47.181   29.800   0.7942   30.383   0.7764 -0.5826073 1.110661 
1 1 1   18   22    7 o   23.476   0.5402  554.643   25.355  548.353   36.235  560.679   35.492   23.344   0.7761   23.609   0.7517 -0.2654686 1.080442 
1 1 1   18   22    8 o   52.322   0.7078  2768.01   74.040  2695.22  105.104  2839.72  104.317   51.630   1.0179   53.015   0.9838 -1.385021 1.415619 
1 1 1   18   22    9 o   17.937   0.5623  323.927   20.170  319.661   28.450  328.238   28.599   17.817   0.7984   18.056   0.7920 -0.2384510 1.124549 
1 1 1   18   22   10 o   12.755   0.7611  165.952   18.403  168.630   22.777  160.914   31.234   12.931   0.8807   12.579   1.2415 0.3518009 1.522175 
1 1 1   18   22   11 o   10.061   0.8519  100.501   16.495   94.614   20.436  111.507   27.943   9.6669   1.0570   10.456   1.3362 -0.7891607 1.703712 
1 1 1   18   22   12 f   22.975   0.6657  525.984   29.112  510.424   35.780  556.460   50.075   22.512   0.7947   23.438   1.0682 -0.9260254 1.331413 
1 1 1   18   22   13 o   39.479   0.7571  1574.56   56.400  1565.13   69.072  1593.41   97.698   39.387   0.8768   39.570   1.2345 -0.1832848 1.514203 
1 1 1   18   22   14 o   19.123   0.6767  361.618   24.671  344.274   30.263  395.980   42.597   18.481   0.8187   19.764   1.0776 -1.282492 1.353381 
1 1 1   18   22   15 o   7.6883   1.0970   61.373   15.788   59.951   19.428   64.138   27.092   7.6664   1.2671   7.7102   1.7911 -0.4379082E-01 2.194008 
1 1 1   18   22   16 o   19.154   0.6992  373.986   25.405  379.349   31.449  363.913   43.101   19.393   0.8108   18.915   1.1393 0.4777012 1.398383 
1 1 1   18   22   17 o   13.326   0.7736  180.032   19.567  179.195   24.121  181.642   33.462   13.313   0.9059   13.338   1.2544 -0.2425385E-01 1.547296 
1 1 1   18   22   18 o   18.560   0.5760  347.740   21.381  351.782   30.354  343.760   30.122   18.667   0.8130   18.453   0.8162 0.2147636 1.152028 
1 1 1   18   22   19 o   30.964   0.5804  970.316   35.860  895.109   50.757  1045.27   50.672   29.751   0.8530   32.176   0.7874 -2.425310 1.160879 
1 1 1   18   22   20 o   6.9689   1.0297   51.956   14.321   29.593   19.938   75.788   20.583   5.3303   1.6769   8.6075   1.1956 -3.277134 2.059466 
1 1 1   18   22   21 o   7.4922   1.0014   59.821   14.452   62.680   20.438   56.961   20.439   7.6857   1.3804   7.2986   1.4513 0.3870783 2.002894 
1 1 1   18   22   22 o   9.6490   0.8118   95.414   15.598   84.349   21.792  107.040   22.338   9.0640   1.2021   10.234   1.0913 -1.170072 1.623597 
1 1 1   18   22   23 o   10.729   0.7560  118.802   16.083  106.006   23.383  130.288   22.155   10.156   1.1512   11.301   0.9802 -1.145273 1.511952 
1 1 1   18   22   24 o   14.624   0.8308  225.913   22.271  234.570   26.956  207.296   39.530   15.175   0.8882   14.074   1.4044 1.101233 1.661664 
1 1 1   18   22   25 o   15.426   0.7793  235.029   22.630  216.545   27.251  276.094   40.618   14.554   0.9362   16.297   1.2462 -1.743080 1.558665 
1 1 1   18   22   26 o   6.1361   1.2932   42.546   16.451   44.870   19.649   37.099   30.082   6.3662   1.5563   5.9060   2.0659 0.4601398 2.586477 
1 1 1   18   22   27 o   11.977   0.8989  151.488   19.863  148.549   35.420  152.837   23.990   11.775   1.5040   12.178   0.9850 -0.4025192 1.797828 
1 1 1   18   22   28 o   11.769   1.0249  164.519   19.840  115.648   35.895  186.016   23.807   10.077   1.8492   13.462   0.8842 -3.385259 2.049734 
1 1 1   18   22   29 o   16.299   0.7683  273.476   22.889  287.308   42.266  267.736   27.226   16.449   1.2847   16.149   0.8430 0.3000565 1.536610 
1 1 1   18   22   30 o   13.583   0.6440  190.595   17.476  202.700   25.321  179.582   24.151   13.997   0.9045   13.169   0.9170 0.8284683 1.288002 
1 1 1   18   22   31 o   14.753   0.6114  225.765   18.034  217.748   25.182  234.204   25.838   14.481   0.8695   15.024   0.8599 -0.5433264 1.222845 
1 1 1   18   22   32 o   5.7627   0.9652   36.097   12.928   8.8843   17.799   66.479   18.807   3.6897   1.5120   7.8358   1.2001 -4.146121 1.930351 
1 1 1   18   22   33 o   6.1783   1.1931   48.398   16.195   28.059   24.707   63.719   21.443   4.9714   1.8535   7.3851   1.5029 -2.413640 2.386248 
1 1 1   18   22   34 o   6.3551   1.1965   47.728   15.639   70.488   24.960   33.018   20.066   7.5388   1.6964   5.1713   1.6878 2.367426 2.392994 
1 1 1   18   22   35 o   5.2858   1.2352   36.554   15.737   25.476   25.024   43.800   20.240   4.6919   1.8362   5.8797   1.6525 -1.187788 2.470351 
1 1 1   18   22   36 o   7.3468   1.0945   75.358   16.108  100.098   20.628   36.697   25.787   9.5031   1.0853   5.1905   1.9010 4.312632 2.189008 
1 1 1   18   23    0 o   17.431   0.6483  305.808   20.356  308.018   38.300  304.938   24.032   17.443   1.0979   17.420   0.6898 0.2283669E-01 1.296577 
1 1 1   18   23    1 o   31.111   0.6715  983.699   38.858  958.207   68.562  995.762   47.164   30.758   1.1145   31.465   0.7495 -0.7063770 1.343090 
1 1 1   18   23    2 o   13.441   0.7556  181.830   20.033  188.631   31.250  177.085   26.102   13.641   1.1454   13.240   0.9857 0.4008627 1.511182 
1 1 1   18   23    3 o   13.695   0.7665  188.240   20.645  198.729   32.653  181.255   26.646   13.997   1.1664   13.393   0.9948 0.6035805 1.533010 
1 1 1   18   23    4 o   12.260   0.8950  154.768   21.636  128.746   31.156  179.006   30.068   11.231   1.3870   13.288   1.1314 -2.057036 1.789911 
1 1 1   18   23    5 o   19.227   0.6090  367.116   22.896  347.798   29.113  398.433   37.068   18.588   0.7831   19.867   0.9329 -1.279568 1.218022 
1 1 1   18   23    6 o   20.198   0.6198  415.851   24.291  431.238   31.145  391.955   38.811   20.702   0.7522   19.693   0.9854 1.008821 1.239680 
1 1 1   18   23    7 o   3.4969   1.4373   4.3474   16.144   4.3474   16.144   0.0000   0.0000   3.4969   1.4373  ?   ?       ?      ? 
1 1 1   18   23    8 o   28.946   0.7892  843.667   45.687  843.667   45.687   0.0000   0.0000   28.946   0.7892  ?   ?       ?      ? 
1 1 1   18   23    9 o   9.1682   1.0606   85.125   19.448   85.125   19.448   0.0000   0.0000   9.1682   1.0606  ?   ?       ?      ? 
1 1 1   18   23   10 o   11.766   0.9504  139.873   22.366  139.873   22.366   0.0000   0.0000   11.766   0.9504  ?   ?       ?      ? 
1 1 1   18   23   11 o   10.476   1.0992  116.421   18.674  118.201   21.372  110.677   38.392   10.811   0.9885   10.142   1.9637 0.6689587 2.198471 
1 1 1   18   23   12 o   10.733   0.9541  102.921   18.305   87.254   20.977  152.921   37.475   9.2703   1.1314   12.195   1.5365 -2.924843 1.908118 
1 1 1   18   23   13 o   19.619   0.7323  379.938   26.192  366.026   30.938  415.140   49.214   19.053   0.8119   20.186   1.2190 -1.133675 1.464626 
1 1 1   18   23   14 o   16.263   0.6090  266.983   19.776  265.715   27.190  268.408   28.816   16.226   0.8379   16.299   0.8840 -0.7357407E-01 1.217939 
1 1 1   18   23   15 o   24.387   0.5641  599.379   27.475  557.022   38.344  644.075   39.388   23.497   0.8159   25.276   0.7791 -1.779287 1.128191 
1 1 1   18   23   16 o   26.507   0.5596  708.783   29.663  711.895   42.276  705.766   41.630   26.563   0.7958   26.451   0.7869 0.1119843 1.119168 
1 1 1   18   23   17 o   8.9835   0.8181   82.322   14.686   77.781   20.549   87.064   20.997   8.7271   1.1773   9.2399   1.1362 -0.5127554 1.636193 
1 1 1   18   23   18 o   12.140   0.7023  150.596   16.795  183.113   24.029  119.539   23.483   13.447   0.8935   10.833   1.0839 2.614103 1.404642 
1 1 1   18   23   19 o   19.836   0.5745  398.073   22.764  374.328   32.131  422.002   32.255   19.236   0.8352   20.437   0.7891 -1.200867 1.149034 
1 1 1   18   23   20 o   14.234   0.6435  205.934   18.286  193.251   25.997  218.354   25.726   13.792   0.9425   14.676   0.8765 -0.8840113 1.287011 
1 1 1   18   23   21 o   10.067   0.7826  104.440   15.620  118.516   21.918   89.916   22.265   10.779   1.0167   9.3549   1.1900 1.424130 1.565173 
1 1 1   18   23   22 o   3.8759   1.1050   8.3509   13.181   8.9087   18.205   7.7364   19.108   3.8744   1.5502   3.8773   1.5751 -0.2984524E-02 2.210032 
1 1 1   18   23   23 f   13.755   0.6590  193.458   18.080  210.059   25.624  177.001   25.513   14.355   0.8925   13.155   0.9698 1.200452 1.317967 
1 1 1   18   23   24 o   7.2553   1.1966   66.035   17.128   80.667   20.445   31.588   31.371   8.8285   1.1579   5.6821   2.0944 3.146424 2.393122 
1 1 1   18   23   25 o   11.279   0.9360  135.348   19.406  138.139   23.449  129.281   34.573   11.580   1.0124   10.977   1.5747 0.6028032 1.872094 
1 1 1   18   23   26 o   12.232   0.8826  156.598   19.829  155.899   23.779  158.193   35.926   12.304   0.9663   12.161   1.4771 0.1429424 1.765115 
1 1 1   18   23   27 o   4.1899   1.1805   11.892   15.401  -9.3005   28.067   21.022   18.422   3.8069   1.7219   4.5728   1.6153 -0.7658908 2.360954 
1 1 1   18   23   28 o   5.2767   1.1232   32.525   15.705 -10.4363   28.852   50.613   18.722   3.8059   1.7310   6.7474   1.4316 -2.941539 2.246361 
1 1 1   18   23   29 o   7.9970   1.1399   68.170   16.446   86.885   30.317   60.366   19.577   8.6132   1.8171   7.3808   1.3768 1.232338 2.279809 
1 1 1   18   23   30 o   8.9732   0.8150   87.093   14.412   75.048   21.092   97.642   19.739   8.3238   1.2670   9.6227   1.0256 -1.298869 1.630074 
1 1 1   18   23   31 o   3.9826   1.0757   14.791   11.905   14.528   16.206   15.099   17.545   3.9332   1.4936   4.0319   1.5486 -0.9870386E-01 2.151469 
1 1 1   18   23   32 o   6.6679   1.0003   50.534   13.283   34.432   18.077   69.431   19.582   5.3723   1.5783   7.9635   1.2295 -2.591168 2.000649 
1 1 1   18   23   33 o   5.8417   1.0325   45.295   15.036   3.4707   25.288   68.171   18.702   3.8235   1.6880   7.8599   1.1897 -4.036413 2.065093 
1 1 1   18   23   34 o   3.2811   1.0174  -8.1844   13.470   17.651   21.347 -25.2748   17.362   4.2032   1.6798   2.3590   1.1484 1.844187 2.034799 
1 1 1   18   23   35 o   3.5943   1.0948   6.8756   14.134   10.172   21.605   4.4091   18.689   3.7979   1.6181   3.3907   1.4751 0.4072812 2.189573 
1 1 1   18   24    0 o   29.980   0.6779  918.298   38.043  877.532   65.965  938.613   46.567   29.421   1.1211   30.540   0.7624 -1.118612 1.355739 
1 1 1   18   24    1 o   7.8879   1.1452   69.434   17.673   39.574   26.349   93.854   23.828   6.1689   1.9256   9.6069   1.2402 -3.437999 2.290415 
1 1 1   18   24    2 o   7.4005   1.1363   61.854   16.990   30.226   25.714   86.361   22.635   5.5844   1.9123   9.2166   1.2279 -3.632215 2.272601 
1 1 1   18   24    3 o   19.961   0.7987  400.370   31.681  343.310   42.775  469.707   47.153   18.391   1.1629   21.530   1.0951 -3.138821 1.597346 
1 1 1   18   24    4 o   26.532   0.7955  710.510   42.110  657.627   57.321  772.513   62.068   25.465   1.1255   27.600   1.1244 -2.135206 1.590945 
1 1 1   18   24    5 o   13.033   0.8210  161.554   18.792  150.741   21.558  195.771   38.350   12.224   0.8818   13.843   1.3852 -1.618659 1.642034 
1 1 1   18   24    6 o   33.526   0.7102  1107.76   44.544  1057.58   53.621  1219.47   80.015   32.394   0.8276   34.658   1.1543 -2.264271 1.420372 
1 1 1   18   24    7 o   28.247   0.7108  803.806   36.979  798.505   44.315  815.959   67.102   28.157   0.7869   28.337   1.1840 -0.1793804 1.421657 
1 1 1   18   24    8 o   9.1101   1.0414   84.043   18.975   84.043   18.975   0.0000   0.0000   9.1101   1.0414  ?   ?       ?      ? 
1 1 1   18   24    9 o   12.810   0.8934  165.666   22.890  165.666   22.890   0.0000   0.0000   12.810   0.8934  ?   ?       ?      ? 
1 1 1   18   24   10 o   10.506   0.9082  112.328   17.791  111.796   21.559  113.464   31.499   10.505   1.0261   10.507   1.4989 -0.1952171E-02 1.816477 
1 1 1   18   24   11 o   15.460   0.7318  245.320   21.143  251.101   25.858  233.660   36.723   15.777   0.8195   15.142   1.2126 0.6355047 1.463535 
1 1 1   18   24   12 f   11.647   0.8053  138.316   17.949  139.172   22.399  136.780   30.001   11.726   0.9551   11.567   1.2968 0.1594210 1.610579 
1 1 1   18   24   13 o   12.648   0.7638  159.036   18.592  150.414   23.053  175.077   31.446   12.191   0.9455   13.105   1.1997 -0.9140587 1.527518 
1 1 1   18   24   14 o   13.229   0.7699  176.742   19.373  174.048   23.877  181.932   33.141   13.115   0.9103   13.342   1.2420 -0.2265987 1.539854 
1 1 1   18   24   15 o   4.0038   1.1805   4.4586   14.461   2.3592   17.183   9.5554   26.773   3.4698   1.4589   4.5377   1.8563 -1.067929 2.361027 
1 1 1   18   24   16 o   19.807   0.6799  388.297   25.855  365.109   31.920  432.529   44.086   19.002   0.8399   20.612   1.0694 -1.609873 1.359805 
1 1 1   18   24   17 o   25.633   0.6815  662.510   33.141  652.610   40.730  681.907   57.012   25.412   0.8014   25.855   1.1025 -0.4432259 1.363017 
1 1 1   18   24   18 f   4.3930   1.1537   13.896   13.980   3.8837   18.871   26.074   20.812   3.6836   1.5375   5.1023   1.7205 -1.418687 2.307419 
1 1 1   18   24   19 o   7.7866   1.0062   64.508   15.201   70.454   20.805   57.700   22.263   8.2718   1.2576   7.3014   1.5711 0.9704585 2.012444 
1 1 1   18   24   20 o   26.188   0.5701  695.038   29.849  666.483   41.857  724.587   42.579   25.637   0.8163   26.740   0.7962 -1.103210 1.140297 
1 1 1   18   24   21 o   6.7348   1.1035   50.615   14.595   57.794   19.520   41.513   21.978   7.3334   1.3816   6.1363   1.7211 1.197111 2.207020 
1 1 1   18   24   22 o   15.421   0.6432  242.870   19.723  210.171   27.479  277.614   28.325   14.332   0.9586   16.509   0.8579 -2.177086 1.286427 
1 1 1   18   24   23 o   5.5843   1.3010   29.820   15.853   22.760   18.960   46.228   28.903   4.7529   1.6413   6.4156   2.0191 -1.662733 2.602048 
1 1 1   18   24   24 o   7.4902   1.4112   65.100   21.535   61.394   30.134   68.968   30.786   7.2697   2.0067   7.7107   1.9847 -0.4409213 2.822380 
1 1 1   18   24   25 f   10.621   0.9431  118.226   18.648  116.288   22.547  122.423   33.174   10.590   1.0645   10.652   1.5571 -0.6203270E-01 1.886244 
1 1 1   18   24   26 o   15.093   0.7596  230.074   21.512  257.875   38.479  217.436   25.945   15.644   1.2298   14.542   0.8921 1.102506 1.519279 
1 1 1   18   24   27 o   4.3579   1.2224   12.047   14.813   25.240   27.080   6.4142   17.695   5.0887   1.9311   3.6272   1.4993 1.461417 2.444772 
1 1 1   18   24   28 o   7.2046   1.2109   56.408   16.265   74.392   29.231   48.343   19.575   7.8992   1.8778   6.5101   1.5294 1.389141 2.421833 
1 1 1   18   24   29 o   7.5096   0.9653   62.938   14.124   55.400   19.915   70.569   20.036   6.9451   1.4790   8.0740   1.2407 -1.128928 1.930548 
1 1 1   18   24   30 f   6.3163   1.0612   46.678   13.430   59.618   19.244   34.390   18.753   7.2445   1.3785   5.3880   1.6136 1.856500 2.122322 
1 1 1   18   24   31 o   15.342   0.5961  246.415   18.212  219.852   25.623  273.535   25.891   14.471   0.8853   16.213   0.7984 -1.742383 1.192196 
1 1 1   18   24   32 o   3.4147   0.9723   4.7952   11.252   18.907   15.837  -9.5863   15.988   4.1474   1.4942   2.6820   1.2447 1.465388 1.944681 
1 1 1   18   24   33 o   3.2511   1.0252  -2.9324   13.169   8.7679   21.557  -9.8980   16.633   3.7881   1.6152   2.7142   1.2629 1.073949 2.050309 
1 1 1   18   24   34 o   3.5080   1.0704   6.4312   13.038   6.5392   22.860   6.3792   15.873   3.7095   1.6222   3.3064   1.3968 0.4030271 2.140746 
1 1 1   18   25    0 o   6.9045   1.2258   50.037   16.884   62.059   25.775   41.001   22.346   7.6045   1.7333   6.2046   1.7337 1.399946 2.451550 
1 1 1   18   25    1 o   14.377   0.8205  213.287   23.159  171.880   33.412  251.576   32.129   12.987   1.2863   15.767   1.0189 -2.780038 1.640962 
1 1 1   18   25    2 o   4.4616   1.2469   10.488   17.022   21.172   23.525  -1.2530   24.662   4.9604   1.8159   3.9627   1.7092 0.9977026 2.493746 
1 1 1   18   25    3 o   6.5431   1.2925   34.338   20.356   0.9760   26.146   85.678   32.435   4.1645   1.7773   8.9217   1.8772 -4.757185 2.585084 
1 1 1   18   25    4 o   23.296   0.7992  549.564   37.172  530.304   50.784  571.792   54.557   22.864   1.1106   23.729   1.1496 -0.8654327 1.598421 
1 1 1   18   25    5 o   15.682   0.5830  247.409   18.262  238.411   25.058  257.603   26.672   15.380   0.8146   15.984   0.8343 -0.6039963 1.166072 
1 1 1   18   25    6 o   9.3314   0.7944   86.718   14.614   68.834   19.359  110.411   22.282   8.2275   1.1765   10.435   1.0676 -2.207915 1.588704 
1 1 1   18   25    7 o   27.687   0.5482  773.167   30.326  749.140   43.411  796.070   42.383   27.261   0.7962   28.114   0.7538 -0.8525486 1.096425 
1 1 1   18   25    8 o   14.575   0.5882  214.779   17.111  201.189   24.396  227.936   24.005   14.115   0.8642   15.035   0.7983 -0.9197016 1.176468 
1 1 1   18   25    9 o   6.9265   0.9529   50.540   12.859   62.177   18.219   38.987   18.152   7.8151   1.1656   6.0378   1.5077 1.777314 1.905750 
1 1 1   18   25   10 o   6.9815   1.0511   52.027   14.041   52.561   18.283   51.258   21.924   7.0550   1.3448   6.9079   1.6157 0.1470637 2.102151 
1 1 1   18   25   11 o   30.387   0.5703  931.671   34.659  932.735   49.121  930.615   48.909   30.403   0.8078   30.370   0.8052 0.3370285E-01 1.140598 
1 1 1   18   25   12 o   4.9040   1.1228   24.229   13.123   32.721   17.434   13.127   19.933   5.5371   1.5255   4.2709   1.6478 1.266271 2.245569 
1 1 1   18   25   13 o   8.0020   0.8818   65.599   14.097   61.757   19.853   69.506   20.019   7.7607   1.2791   8.2432   1.2143 -0.4825802 1.763687 
1 1 1   18   25   14 o   12.235   0.7982  154.562   18.520  158.900   23.017  146.597   31.188   12.522   0.9191   11.947   1.3052 0.5746517 1.596352 
1 1 1   18   25   15 o   13.313   0.7911  184.989   19.783  193.891   24.495  168.291   33.548   13.835   0.8853   12.791   1.3114 1.043512 1.582214 
1 1 1   18   25   16 o   4.5840   1.2126   17.593   15.215   24.689   18.437   2.4406   26.942   4.9294   1.6182   4.2386   1.8064 0.6907439 2.425251 
1 1 1   18   25   17 o   14.336   0.7771  214.453   20.878  223.560   25.756  197.001   35.653   14.848   0.8673   13.823   1.2896 1.024980 1.554110 
1 1 1   18   25   18 o   9.8314   0.9467   99.150   17.459   97.150   21.212  103.350   30.742   9.7384   1.0891   9.9243   1.5488 -0.1858473 1.893382 
1 1 1   18   25   19 o   3.5904   1.1207  -2.9430   14.613  -2.3859   17.480  -4.2360   26.630   3.2455   1.4190   3.9352   1.7350 -0.6897039 2.241361 
1 1 1   18   25   20 o   2.9083   0.9732 -18.3000   13.815 -12.8626   16.278 -32.2982   26.118   2.7086   1.2566   3.1081   1.4864 -0.3995008 1.946417 
1 1 1   18   25   21 o   4.7093   1.1553   2.4813   14.735 -17.3248   17.475   51.219   27.412   2.6871   1.2645   6.7314   1.9338 -4.044253 2.310583 
1 1 1   18   25   22 o   6.6087   1.2553   50.148   16.270   52.722   19.484   44.219   29.573   6.9382   1.4508   6.2792   2.0489 0.6589150 2.510546 
1 1 1   18   25   23 o   6.1573   1.2690   44.136   16.378   48.717   19.845   34.350   29.006   6.6202   1.5295   5.6944   2.0252 0.9257998 2.537914 
1 1 1   18   25   24 o   8.4279   1.1355   82.004   17.081   88.108   20.636   68.721   30.442   9.1938   1.1223   7.6619   1.9743 1.531877 2.270976 
1 1 1   18   25   25 o   8.3826   1.1518   84.605   17.128   94.696   20.660   62.423   30.631   9.5274   1.0842   7.2378   2.0325 2.289568 2.303599 
1 1 1   18   25   26 f   7.0611   1.2006   60.578   16.935   41.981   28.874   70.329   20.908   6.0064   2.0265   8.1158   1.2881 -2.109408 2.401284 
1 1 1   18   25   27 o   8.9910   1.1056   91.226   17.942   90.242   31.647   91.691   21.781   8.6988   1.8743   9.2832   1.1731 -0.5844402 2.211198 
1 1 1   18   25   28 o   5.6801   1.3241   37.722   16.749   44.598   28.894   34.241   20.555   5.9817   2.0272   5.3785   1.7039 0.6031847 2.648164 
1 1 1   18   25   29 o   4.5798   1.1480   22.711   13.222   18.173   18.028   27.994   19.451   4.2384   1.5827   4.9212   1.6633 -0.6828132 2.295943 
1 1 1   18   25   30 o   8.3121   0.8837   75.334   14.613   66.947   19.568   85.908   21.973   7.7908   1.2558   8.8333   1.2437 -1.042476 1.767486 
1 1 1   18   25   31 o   5.1414   1.0875   32.180   12.108   35.184   16.839   28.965   17.423   5.3900   1.5046   4.8929   1.5707 0.4971185 2.175062 
1 1 1   18   25   32 o   3.9667   1.0301   15.620   11.440   26.230   16.076   4.7334   16.284   4.6532   1.5103   3.2802   1.4013 1.372977 2.060267 
1 1 1   18   25   33 o   4.3533   1.2394   19.846   17.232   30.136   23.287   7.3914   25.619   4.8372   1.8002   3.8694   1.7041 0.9678402 2.478834 
1 1 1   18   26    0 o   8.2044   1.1337   72.551   17.953   58.378   26.912   83.917   24.100   7.3477   1.8364   9.0612   1.3298 -1.713466 2.267339 
1 1 1   18   26    1 o   24.191   0.6895  616.551   30.758  525.219   53.001  662.932   37.769   22.722   1.1663   25.659   0.7360 -2.936989 1.379069 
1 1 1   18   26    2 o   20.273   0.6848  432.964   25.398  371.385   44.483  462.748   30.937   19.105   1.1642   21.440   0.7215 -2.334505 1.369597 
1 1 1   18   26    3 o   32.561   0.7127  1094.53   43.206  1016.82   75.055  1133.05   52.839   31.598   1.1877   33.525   0.7880 -1.927265 1.425326 
1 1 1   18   26    4 f   20.080   0.6839  413.214   25.774  393.105   44.400  423.435   31.654   19.662   1.1291   20.497   0.7722 -0.8349457 1.367865 
1 1 1   18   26    5 o   20.987   0.5526  443.437   23.158  409.355   32.163  480.129   33.372   20.148   0.7982   21.827   0.7644 -1.679863 1.105213 
1 1 1   18   26    6 o   18.692   0.5674  351.764   21.191  331.942   29.310  373.472   30.673   18.141   0.8079   19.244   0.7969 -1.103596 1.134797 
1 1 1   18   26    7 o   3.6294   1.0306  -4.0160   12.694 -20.8625   16.428   20.950   19.999   2.4981   1.1903   4.7608   1.6829 -2.262684 2.061262 
1 1 1   18   26    8 o   20.104   0.5424  407.718   21.783  403.668   31.519  411.421   30.140   20.004   0.7878   20.204   0.7459 -0.2003117 1.084893 
1 1 1   18   26    9 o   12.224   0.6297  151.665   15.311  146.153   22.629  156.319   20.794   12.010   0.9421   12.438   0.8359 -0.4279871 1.259465 
1 1 1   18   26   10 o   5.2620   1.0941   28.521   12.739   17.900   17.744   39.822   18.302   4.4366   1.5833   6.0873   1.5105 -1.650668 2.188233 
1 1 1   18   26   11 o   14.575   0.6382  213.616   18.444  177.439   25.047  256.473   27.262   13.228   0.9468   15.923   0.8560 -2.695577 1.276384 
1 1 1   18   26   12 o   11.949   0.7055  144.369   16.803  128.936   22.958  162.175   24.659   11.260   1.0194   12.638   0.9756 -1.377138 1.411051 
1 1 1   18   26   13 o   10.493   0.7729  114.969   15.600   79.464   22.035  150.644   22.088   8.7975   1.2523   12.189   0.9061 -3.391294 1.545731 
1 1 1   18   26   14 o   7.8905   0.8715   63.972   13.738   67.574   19.503   60.424   19.356   8.1162   1.2015   7.6648   1.2626 0.4514518 1.742944 
1 1 1   18   26   15 o   6.6461   1.0472   47.656   13.566   46.037   19.092   49.308   19.280   6.5270   1.4947   6.7652   1.4672 -0.2382412 2.094456 
1 1 1   18   26   16 o   5.0049   1.0937   23.192   13.382   5.7031   18.330   43.153   19.583   3.7176   1.5301   6.2922   1.5631 -2.574580 2.187381 
1 1 1   18   26   17 o   15.114   0.6192  232.052   18.690  215.520   25.909  249.989   26.986   14.549   0.8904   15.678   0.8606 -1.129508 1.238342 
1 1 1   18   26   18 o   6.8820   1.0461   50.762   14.694   25.970   20.101   79.214   21.534   5.0248   1.6909   8.7393   1.2320 -3.714530 2.092120 
1 1 1   18   26   19 o   11.262   0.7303  130.111   16.435  124.225   22.703  136.591   23.821   10.995   1.0324   11.529   1.0331 -0.5340939 1.460524 
1 1 1   18   26   20 o   5.5817   1.1285   33.088   13.659   21.360   18.465   47.259   20.297   4.6336   1.6186   6.5297   1.5729 -1.896092 2.256983 
1 1 1   18   26   21 o   6.2291   1.1150   42.863   13.948   35.922   18.950   51.070   20.606   5.6817   1.5997   6.7765   1.5536 -1.094890 2.229953 
1 1 1   18   26   22 o   12.884   0.8304  169.985   19.864  164.191   23.846  183.117   35.902   12.631   0.9440   13.137   1.3664 -0.5059977 1.660786 
1 1 1   18   26   23 o   7.5436   1.1931   64.100   16.513   64.859   19.599   62.244   30.656   7.8401   1.2499   7.2471   2.0327 0.5929971 2.386241 
1 1 1   18   26   24 o   13.728   0.7843  191.767   20.428  180.186   24.895  215.632   35.739   13.198   0.9431   14.258   1.2533 -1.059417 1.568539 
1 1 1   18   26   25 o   6.4963   1.2750   46.991   15.978   42.807   18.932   57.347   29.786   6.1238   1.5457   6.8688   2.0282 -0.7450471 2.550035 
1 1 1   18   26   26 o   4.6669   1.2890   15.846   18.996  -6.0315   27.279   36.442   26.469   3.7604   1.6995   5.5734   1.9385 -1.813070 2.577980 
1 1 1   18   26   27 o   6.5125   1.4262   53.755   20.778   43.020   28.947   65.164   29.843   5.8766   2.0281   7.1485   2.0057 -1.271925 2.852426 
1 1 1   18   26   28 o   4.9094   1.3094   22.211   19.097   44.379   27.284   0.9237   26.737   5.9272   1.9697   3.8916   1.7260 2.035505 2.618897 
1 1 1   18   26   29 o   7.9305   1.1727   76.480   16.774   77.824   19.973   73.263   30.903   8.4284   1.1849   7.4327   2.0242 0.9957480 2.345451 
1 1 1   18   26   30 o   6.7832   1.2345   57.165   15.874   54.965   18.926   62.384   29.150   6.8095   1.4350   6.7568   2.0092 0.5268669E-01 2.468995 
1 1 1   18   26   31 o   4.1839   1.1170   19.553   13.660   27.441   15.869  -3.0045   26.836   4.7368   1.4967   3.6311   1.6585 1.105773 2.233982 
1 1 1   18   27    0 o   12.487   0.7934  162.435   18.610  146.592   31.498  170.932   23.066   11.968   1.3159   13.005   0.8868 -1.036977 1.586858 
1 1 1   18   27    1 o   20.739   0.6787  445.614   26.219  406.633   45.282  465.273   32.158   19.991   1.1326   21.488   0.7483 -1.497519 1.357446 
1 1 1   18   27    2 o   16.209   0.7213  269.525   22.068  257.061   37.604  276.073   27.255   15.879   1.1840   16.538   0.8240 -0.6582708 1.442553 
1 1 1   18   27    3 o   16.265   0.7073  271.446   21.815  258.145   36.803  278.651   27.087   15.916   1.1561   16.615   0.8152 -0.6982450 1.414623 
1 1 1   18   27    4 o   25.058   0.6755  645.436   31.682  609.564   54.749  663.496   38.846   24.465   1.1189   25.651   0.7572 -1.185270 1.351057 
1 1 1   18   27    5 o   18.051   0.5579  328.335   20.121  314.991   27.744  343.143   29.226   17.666   0.7853   18.437   0.7926 -0.7709484 1.115715 
1 1 1   18   27    6 o   24.187   0.5480  590.549   26.480  555.723   37.225  626.225   37.676   23.460   0.7934   24.915   0.7561 -1.454712 1.095967 
1 1 1   18   27    7 o   11.568   0.6842  137.091   15.671  151.181   21.516  121.173   22.870   12.222   0.8802   10.915   1.0477 1.307150 1.368363 
1 1 1   18   27    8 o   25.366   0.5498  650.044   27.875  628.156   39.638  671.460   39.209   24.938   0.7947   25.794   0.7600 -0.8562164 1.099646 
1 1 1   18   27    9 o   10.473   0.6752  109.960   13.947  138.662   20.902   86.927   18.725   11.699   0.8933   9.2462   1.0126 2.453135 1.350318 
1 1 1   18   27   10 o   17.866   0.6978  318.569   22.980  339.856   42.111  309.541   27.423   18.229   1.1551   17.503   0.7834 0.7266827 1.395654 
1 1 1   18   27   11 o   12.766   0.8692  177.536   19.945  141.719   35.072  194.658   24.249   11.674   1.5022   13.858   0.8749 -2.184853 1.738384 
1 1 1   18   27   12 o   13.753   0.6407  191.821   17.615  185.091   24.458  199.073   25.390   13.503   0.9057   14.004   0.9066 -0.5005293 1.281435 
1 1 1   18   27   13 o   25.505   0.5633  658.851   28.714  628.207   40.530  689.728   40.685   24.903   0.8138   26.107   0.7792 -1.204847 1.126655 
1 1 1   18   27   14 o   12.412   0.6604  157.086   16.377  164.494   23.104  149.605   23.217   12.712   0.9087   12.111   0.9585 0.6009550 1.320789 
1 1 1   18   27   15 o   10.344   0.7384  109.739   15.274  109.503   21.756  109.969   21.449   10.331   1.0529   10.357   1.0354 -0.2630043E-01 1.476755 
1 1 1   18   27   16 o   16.285   0.6041  271.900   19.504  234.676   27.864  307.663   27.312   15.162   0.9189   17.409   0.7844 -2.246663 1.208160 
1 1 1   18   27   17 o   5.0214   1.0280   25.263   12.972   46.266   17.656   0.6248   19.123   6.5273   1.3948   3.5156   1.5106 3.011696 2.056094 
1 1 1   18   27   18 f   4.5692   1.1139   17.698   13.295   3.8876   18.043   34.105   19.667   3.5710   1.4979   5.5673   1.6492 -1.996293 2.227861 
1 1 1   18   27   19 f   13.336   0.6612  182.825   17.529  158.089   24.476  208.869   25.115   12.388   0.9879   14.283   0.8792 -1.894760 1.322444 
1 1 1   18   27   20 o   13.344   0.6482  182.960   17.286  174.695   24.394  191.296   24.499   13.034   0.9358   13.654   0.8971 -0.6204691 1.296335 
1 1 1   18   27   21 o   6.3083   1.0403   42.827   13.975   20.941   19.105   68.014   20.495   4.5924   1.6425   8.0242   1.2771 -3.431776 2.080578 
1 1 1   18   27   22 o   8.0554   1.1261   76.688   16.317   84.444   19.765   60.087   28.915   8.9882   1.0995   7.1227   1.9656 1.865474 2.252180 
1 1 1   18   27   23 o   11.634   0.8336  135.228   18.520  118.317   22.526  170.499   32.532   10.635   1.0591   12.634   1.2875 -1.999019 1.667144 
1 1 1   18   27   24 o   8.7933   1.0344   82.230   16.791   74.989   20.355   97.652   29.704   8.3783   1.2147   9.2082   1.6746 -0.8299446 2.068800 
1 1 1   18   27   25 o   4.6897   1.3111   17.262   19.110   0.9167   26.400   35.255   27.699   3.9055   1.7244   5.4739   1.9755 -1.568333 2.622217 
1 1 1   18   27   26 f   9.0165   1.0474   83.579   17.489  142.333   29.852   52.875   21.580   11.375   1.3122   6.6583   1.6330 4.716365 2.094882 
1 1 1   18   27   27 o   3.6943   1.0703   2.7915   15.023 -35.6723   25.917   22.256   18.436   2.8937   1.4073   4.4949   1.6129 -1.601258 2.140549 
1 1 1   18   27   28 o   7.0843   1.0087   58.310   14.020   45.878   19.419   71.848   20.264   6.1383   1.5742   8.0302   1.2617 -1.891933 2.017451 
1 1 1   18   27   29 o   5.4867   1.1296   37.616   13.189   40.196   17.716   34.407   19.755   5.7356   1.5200   5.2378   1.6716 0.4977241 2.259294 
1 1 1   18   27   30 o   4.0102   1.0879   17.302   12.175   18.653   15.718   15.274   19.250   4.0602   1.4846   3.9602   1.5907 0.9995794E-01 2.175861 
1 1 1   18   28    0 o   9.5975   0.8664   87.880   16.017  120.907   27.535   70.989   19.692   10.860   1.2677   8.3350   1.1813 2.525105 1.732769 
1 1 1   18   28    1 o   15.982   0.6989  256.205   20.985  268.589   36.971  250.319   25.489   16.224   1.1394   15.741   0.8097 0.4833803 1.397783 
1 1 1   18   28    2 o   7.5756   1.1038   66.402   15.274   45.500   26.908   76.337   18.552   6.4925   1.9304   8.6588   1.0713 -2.166328 2.207693 
1 1 1   18   28    3 f   20.395   0.6964  434.068   26.548  387.501   45.227  458.548   32.792   19.476   1.1611   21.313   0.7693 -1.836971 1.392832 
1 1 1   18   28    4 o   19.148   0.7114  385.120   25.255  337.197   43.417  409.626   31.048   18.153   1.1959   20.142   0.7707 -1.989128 1.422705 
1 1 1   18   28    5 o   18.967   0.5544  363.193   20.972  327.511   29.211  401.147   30.127   17.999   0.8115   19.934   0.7557 -1.935228 1.108841 
1 1 1   18   28    6 o   6.7821   1.0274   48.776   13.471   43.150   18.030   55.885   20.267   6.3359   1.4537   7.2282   1.4524 -0.8923125 2.054871 
1 1 1   18   28    7 o   9.3575   0.7691   89.084   14.309   76.499   19.666  103.242   20.859   8.6487   1.1370   10.066   1.0361 -1.417645 1.538223 
1 1 1   18   28    8 o   11.454   0.6853  133.411   15.661  133.357   21.422  133.472   22.952   11.458   0.9348   11.449   1.0023 0.8379936E-02 1.370602 
1 1 1   18   28    9 o   6.2344   1.0574   42.322   13.061   47.473   17.980   36.566   19.005   6.6545   1.3956   5.8142   1.5891 0.8403435 2.114882 
1 1 1   18   28   10 o   6.2834   0.9653   41.136   11.781   55.466   18.149   30.699   15.489   7.2265   1.3037   5.3403   1.4241 1.886196 1.930676 
1 1 1   18   28   11 o   10.966   0.6549  122.301   14.319  124.533   21.176  120.421   19.435   11.051   0.9581   10.881   0.8931 0.1701889 1.309785 
1 1 1   18   28   12 o   23.374   0.5500  553.969   25.709  551.828   36.634  556.047   36.087   23.326   0.7853   23.421   0.7704 -0.9513474E-01 1.100060 
1 1 1   18   28   13 o   7.9212   0.9311   66.446   14.288   67.997   19.159   64.503   21.445   8.1104   1.1812   7.7320   1.4398 0.3783545 1.862276 
1 1 1   18   28   14 o   18.110   0.5822  333.595   21.087  335.203   29.863  331.995   29.781   18.154   0.8225   18.066   0.8242 0.8771706E-01 1.164390 
1 1 1   18   28   15 o   12.333   0.6609  155.577   16.299  152.973   22.847  158.277   23.260   12.228   0.9342   12.438   0.9351 -0.2099152 1.321807 
1 1 1   18   28   16 o   11.586   0.6903  138.396   15.925  124.966   22.675  151.467   22.371   11.012   1.0296   12.160   0.9199 -1.147936 1.380637 
1 1 1   18   28   17 o   10.378   0.7380  111.356   15.311  107.576   21.601  115.173   21.705   10.196   1.0593   10.560   1.0277 -0.3643742 1.475929 
1 1 1   18   28   18 o   15.887   0.5961  258.220   18.941  256.905   26.764  259.539   26.809   15.846   0.8445   15.929   0.8415 -0.8227634E-01 1.192211 
1 1 1   18   28   19 o   8.3164   0.9104   75.292   14.420   89.439   19.951   59.819   20.865   9.2746   1.0756   7.3581   1.4693 1.916443 1.820863 
1 1 1   18   28   20 o   14.937   0.6166  229.607   18.362  207.473   25.796  252.340   26.143   14.189   0.9091   15.685   0.8334 -1.496308 1.233267 
1 1 1   18   28   21 o   5.3114   1.1218   32.022   12.981   36.795   17.542   26.244   19.301   5.7043   1.5128   4.9185   1.6569 0.7857547 2.243671 
1 1 1   18   28   22 o   15.739   0.7415  256.480   22.084  249.471   27.032  270.547   38.293   15.535   0.8701   15.944   1.2009 -0.4090052 1.482967 
1 1 1   18   28   23 o   4.0482   1.1557   12.615   14.071   15.700   17.012   5.9329   25.039   4.0713   1.5340   4.0250   1.7291 0.4626083E-01 2.311463 
1 1 1   18   28   24 o   8.6619   1.0721   87.013   16.773   89.666   20.513   81.658   29.138   9.1464   1.1214   8.1775   1.8276 0.9689274 2.144176 
1 1 1   18   28   25 o   5.9299   1.2707   40.423   15.983   57.212   26.804   31.160   19.910   6.7274   1.9055   5.1325   1.6815 1.594916 2.541357 
1 1 1   18   28   26 o   16.450   0.7480  283.514   23.206  313.646   40.875  269.183   28.190   16.903   1.2091   15.997   0.8811 0.9063702 1.496075 
1 1 1   18   28   27 o   4.2161   1.1456   17.270   15.019  -6.2224   25.994   29.043   18.401   3.5418   1.6231   4.8905   1.6172 -1.348736 2.291258 
1 1 1   18   28   28 f   17.210   0.5955  313.370   20.497  311.769   28.787  315.016   29.192   17.170   0.8383   17.250   0.8461 -0.8036804E-01 1.191088 
1 1 1   18   28   29 o   4.3822   1.0665   22.945   11.040   22.430   13.766   23.874   18.480   4.3239   1.3970   4.4405   1.6119 -0.1166182 2.133008 
1 1 1   18   29    0 o   8.2629   1.0822   81.049   15.290   53.625   28.118   92.563   18.219   6.9814   1.9427   9.5445   0.9544 -2.563144 2.164494 
1 1 1   18   29    1 o   14.709   0.7043  215.614   19.304  232.831   34.771  207.943   23.210   15.081   1.1528   14.337   0.8094 0.7444773 1.408602 
1 1 1   18   29    2 f   10.308   0.8456  104.481   16.542  123.380   29.230   95.576   20.064   10.933   1.3368   9.6830   1.0361 1.249821 1.691294 
1 1 1   18   29    3 o   6.7899   1.2081   53.068   16.917   31.769   26.784   67.204   21.821   5.6368   1.9506   7.9431   1.4260 -2.306275 2.416215 
1 1 1   18   29    4 o   8.8759   1.0883   86.769   17.439   74.276   29.892   93.214   21.471   8.2093   1.8632   9.5425   1.1250 -1.333133 2.176545 
1 1 1   18   29    5 o   19.539   0.5445  386.484   21.251  363.909   30.058  409.044   30.048   18.962   0.7926   20.117   0.7468 -1.155058 1.089021 
1 1 1   18   29    6 o   7.4340   0.9115   58.537   13.085   62.955   17.677   53.184   19.460   7.8347   1.1281   7.0333   1.4321 0.8014560 1.823056 
1 1 1   18   29    7 o   13.390   0.6172  182.594   16.488  191.117   22.928  173.466   23.727   13.723   0.8354   13.056   0.9086 0.6665154 1.234316 
1 1 1   18   29    8 o   9.2873   0.7767   89.203   14.314   98.972   19.907   78.746   20.596   9.8359   1.0120   8.7386   1.1785 1.097375 1.553317 
1 1 1   18   29    9 o   4.9085   1.1191   25.205   12.583   28.571   17.221   21.351   18.430   5.1582   1.5467   4.6588   1.6177 0.4993768 2.238117 
1 1 1   18   29   10 o   8.1263   0.8608   69.947   13.382   85.255   18.996   54.864   18.856   9.1134   1.0422   7.1392   1.3704 1.974175 1.721659 
1 1 1   18   29   11 o   3.6013   1.0024   6.3063   10.898   16.186   16.540  -1.2727   14.487   4.2071   1.5252   2.9954   1.3010 1.211702 2.004713 
1 1 1   18   29   12 o   5.8305   1.0147   37.187   11.693   36.667   17.685   37.590   15.585   5.7786   1.5126   5.8823   1.3529 -0.1037531 2.029361 
1 1 1   18   29   13 o   5.7750   1.0944   36.637   13.122   27.729   18.364   45.930   18.757   5.0853   1.6104   6.4647   1.4824 -1.379336 2.188812 
1 1 1   18   29   14 o   21.336   0.5614  464.223   23.940  447.437   34.041  480.651   33.675   20.945   0.8126   21.728   0.7749 -0.7827282 1.122890 
1 1 1   18   29   15 o   4.0706   1.1083   13.195   12.671   12.127   17.008   14.527   18.996   3.9386   1.5214   4.2026   1.6120 -0.2640357 2.216585 
1 1 1   18   29   16 f   9.8856   0.7630  102.186   14.855   81.880   20.885  122.978   21.133   8.8484   1.1801   10.923   0.9674 -2.074366 1.525968 
1 1 1   18   29   17 o   13.512   0.6166  187.432   16.654  196.150   23.679  178.899   23.427   13.830   0.8561   13.195   0.8877 0.6345119 1.233257 
1 1 1   18   29   18 o   9.2296   0.7977   89.994   14.473   71.468   20.403  108.759   20.535   8.2208   1.2409   10.238   1.0028 -2.017471 1.595487 
1 1 1   18   29   19 o   13.563   0.6279  189.806   17.012  178.599   23.887  201.342   24.235   13.147   0.9085   13.979   0.8669 -0.8321714 1.255703 
1 1 1   18   29   20 o   2.9557   0.9305  -7.4136   11.786   4.8019   16.080 -21.5955   17.326   3.3985   1.4189   2.5129   1.2041 0.8855739 1.860971 
1 1 1   18   29   21 o   5.5500   1.1020   35.855   12.880   41.700   17.970   29.680   18.470   6.0134   1.4993   5.0865   1.6155 0.9269013 2.204047 
1 1 1   18   29   22 o   3.6962   1.0856  -5.6299   13.524 -20.8700   16.332   27.625   24.125   2.4085   1.1580   4.9839   1.8367 -2.575392 2.171276 
1 1 1   18   29   23 o   13.139   0.7806  179.604   19.519  167.865   23.865  203.325   33.924   12.627   0.9450   13.650   1.2427 -1.022525 1.561168 
1 1 1   18   29   24 o   7.5049   1.1236   64.047   15.603   57.446   19.037   77.557   27.235   7.0622   1.3973   7.9477   1.7599 -0.8854837 2.247112 
1 1 1   18   29   25 o   9.0697   1.0421   92.828   17.419  105.841   30.506   86.532   21.219   9.2866   1.7053   8.8529   1.1984 0.4336452 2.084284 
1 1 1   18   29   26 o   7.4807   1.1774   72.675   16.549   59.060   29.410   78.984   20.019   6.5256   2.0339   8.4358   1.1865 -1.910188 2.354741 
1 1 1   18   29   27 o   5.7984   1.1705   36.239   19.045 -10.5992   26.483   86.402   27.407   3.3907   1.5830   8.2061   1.7247 -4.815422 2.341071 
1 1 1   18   30    0 o   13.520   0.7310  183.074   18.162  197.221   33.511  177.191   21.611   13.825   1.2120   13.216   0.8176 0.6089296 1.461995 
1 1 1   18   30    1 o   4.2009   1.1053   3.4300   12.829   34.356   23.516  -9.6744   15.308   5.6771   1.8250   2.7246   1.2475 2.952508 2.210620 
1 1 1   18   30    2 o   4.0335   1.1236   11.385   13.084  -2.4504   24.946   16.635   15.367   3.8755   1.6947   4.1916   1.4758 -0.3160734 2.247270 
1 1 1   18   30    3 o   7.0737   1.1033   62.462   16.275   18.959   26.873   87.662   20.453   4.9143   1.9085   9.2331   1.1076 -4.318748 2.206600 
1 1 1   18   30    4 o   13.523   0.7611  184.614   19.817  199.871   33.347  176.284   24.640   13.904   1.1992   13.142   0.9375 0.7620478 1.522140 
1 1 1   18   30    5 o   10.672   0.7021  116.216   14.891  113.239   19.868  120.032   22.495   10.529   0.9435   10.816   1.0399 -0.2867880 1.404126 
1 1 1   18   30    6 o   15.376   0.5853  241.505   17.893  213.526   25.449  268.860   25.164   14.475   0.8791   16.277   0.7730 -1.802215 1.170565 
1 1 1   18   30    7 o   6.9954   0.9538   52.054   13.040   43.424   18.124   61.318   18.777   6.3040   1.4653   7.6869   1.2214 -1.382880 1.907609 
1 1 1   18   30    8 o   23.362   0.5413  553.803   25.280  562.756   36.398  545.459   35.137   23.541   0.7731   23.183   0.7578 0.3576698 1.082568 
1 1 1   18   30    9 o   7.0624   0.9457   54.428   12.877   67.234   17.826   40.451   18.622   8.0678   1.1048   6.0569   1.5353 2.010888 1.891433 
1 1 1   18   30   10 o   3.7107   1.0582   7.9435   12.098   8.6439   16.848   7.1980   17.383   3.7315   1.4920   3.6899   1.5011 0.4159451E-01 2.116395 
1 1 1   18   30   11 o   8.6672   0.7835   77.946   13.575   76.804   19.388   79.044   19.015   8.5994   1.1273   8.7349   1.0884 -0.1354485 1.566987 
1 1 1   18   30   12 o   15.211   0.5624  235.523   17.053  241.813   25.285  230.275   23.097   15.387   0.8216   15.035   0.7681 0.3517542 1.124756 
1 1 1   18   30   13 o   17.029   0.5545  297.274   18.764  279.255   27.602  312.757   25.586   16.524   0.8352   17.534   0.7296 -1.009289 1.109006 
1 1 1   18   30   14 o   15.222   0.5933  237.161   18.057  246.318   25.805  228.377   25.276   15.513   0.8317   14.931   0.8464 0.5817499 1.186695 
1 1 1   18   30   15 o   21.252   0.5552  461.473   23.592  474.299   33.755  449.226   32.986   21.541   0.7835   20.962   0.7868 0.5790119 1.110360 
1 1 1   18   30   16 f   8.1028   0.8884   69.284   14.360   63.523   19.551   76.033   21.159   7.7362   1.2636   8.4693   1.2492 -0.7331347 1.776839 
1 1 1   18   30   17 o   11.834   0.6707  145.195   15.833  132.061   22.111  159.014   22.681   11.270   0.9810   12.397   0.9148 -1.127678 1.341333 
1 1 1   18   30   18 o   13.515   0.6112  188.307   16.479  208.113   23.932  170.450   22.724   14.200   0.8427   12.830   0.8856 1.369813 1.222427 
1 1 1   18   30   19 o   13.502   0.6258  190.388   16.820  172.678   24.036  207.383   23.546   12.854   0.9350   14.150   0.8320 -1.296295 1.251556 
1 1 1   18   30   20 o   7.7939   0.8772   66.757   13.293   75.017   18.984   58.811   18.619   8.3613   1.1352   7.2265   1.3375 1.134797 1.754308 
1 1 1   18   30   21 o   4.1797   1.0805   17.934   11.888   21.440   16.296   13.946   17.380   4.4113   1.5217   3.9480   1.5344 0.4633124 2.161032 
1 1 1   18   30   22 o   10.664   0.8423  120.437   17.294  111.517   21.418  137.146   29.313   10.212   1.0487   11.117   1.3184 -0.9051828 1.684646 
1 1 1   18   30   23 f   4.3446   1.0896   6.6327   13.230 -12.1107   15.992   47.285   23.551   2.6045   1.2206   6.0847   1.8052 -3.480177 2.179121 
1 1 1   18   30   24 o   3.6254   1.0942   7.2183   13.584   10.140   16.411   0.8600   24.209   3.5980   1.4605   3.6528   1.6298 -0.5484414E-01 2.188435 
1 1 1   18   30   25 o   5.2853   1.2145   28.359   14.979   62.123   26.427   12.376   18.182   6.7886   1.8813   3.7820   1.5365 3.006523 2.429019 
1 1 1   18   30   26 o   2.8869   0.9207  -5.5282   11.663   5.1968   16.517 -16.1940   16.472   3.2889   1.4083   2.4849   1.1862 0.8039703 1.841306 
1 1 1   18   31    0 o   15.738   0.5375  254.551   16.695  220.344   24.481  284.288   22.825   14.714   0.8319   16.762   0.6809 -2.047421 1.074991 
1 1 1   18   31    1 o   4.6806   1.1727   21.344   13.073   17.546   24.416   22.871   15.479   4.6976   1.8206   4.6637   1.4787 0.3389883E-01 2.345434 
1 1 1   18   31    2 o   7.4960   1.0973   64.039   14.530   53.004   27.498   68.313   17.114   6.8434   1.9271   8.1486   1.0501 -1.305215 2.194647 
1 1 1   18   31    3 o   4.4454   1.1955   15.594   14.204   21.434   23.805   12.366   17.701   4.8699   1.8186   4.0208   1.5524 0.8490548 2.391086 
1 1 1   18   31    4 o   9.7475   0.9698  103.726   17.217   91.902   28.897  110.234   21.437   9.1460   1.6400   10.349   1.0357 -1.202864 1.939654 
1 1 1   18   31    5 o   7.6877   0.9147   64.950   13.250   77.724   17.851   49.276   19.773   8.6877   1.0274   6.6876   1.5136 2.000082 1.829360 
1 1 1   18   31    6 o   7.4066   0.9039   58.102   13.095   56.208   17.865   60.301   19.250   7.3386   1.2172   7.4745   1.3368 -0.1359196 1.807888 
1 1 1   18   31    7 o   13.387   0.5981  182.983   16.004  192.131   22.957  174.334   22.323   13.715   0.8369   13.058   0.8547 0.6565466 1.196263 
1 1 1   18   31    8 o   26.416   0.5487  711.679   28.949  696.274   41.778  725.907   40.151   26.125   0.7996   26.706   0.7517 -0.5807476 1.097452 
1 1 1   18   31    9 o   18.194   0.5525  337.642   20.092  334.074   28.868  340.995   27.981   18.094   0.7977   18.295   0.7647 -0.2013302 1.105082 
1 1 1   18   31   10 o   3.6943   1.0271   8.1709   11.450   0.7091   15.817   16.385   16.595   3.2016   1.3748   4.1869   1.5263 -0.9853463 2.054150 
1 1 1   18   31   11 o   8.4489   0.8383   76.924   13.426   94.916   18.843   58.368   19.135   9.5843   0.9830   7.3135   1.3582 2.270800 1.676617 
1 1 1   18   31   12 o   9.3111   0.7341   89.996   13.606  101.887   19.601   78.941   18.900   9.9206   0.9879   8.7015   1.0860 1.219087 1.468134 
1 1 1   18   31   13 o   6.6069   0.9192   46.928   11.632   55.680   17.868   40.491   15.325   7.1447   1.2983   6.0692   1.3016 1.075505 1.838356 
1 1 1   18   31   14 o   4.1123   1.0106   14.577   10.467   27.089   16.557   6.2491   13.508   4.9410   1.5238   3.2836   1.3277 1.657400 2.021108 
1 1 1   18   31   15 o   8.8231   0.8196   84.963   13.577   61.674   19.393  107.351   19.014   7.4756   1.3466   10.171   0.9347 -2.694983 1.639220 
1 1 1   18   31   16 o   17.315   0.5713  309.136   19.784  306.331   27.971  311.943   27.987   17.234   0.8115   17.396   0.8044 -0.1617489 1.142664 
1 1 1   18   31   17 o   6.0382   1.0408   41.759   12.757   28.778   17.500   56.479   18.636   4.9994   1.5707   7.0770   1.3661 -2.077614 2.081697 
1 1 1   18   31   18 o   5.7155   1.0804   38.644   12.863   47.347   17.846   29.232   18.558   6.4160   1.4275   5.0150   1.6222 1.400919 2.160860 
1 1 1   18   31   19 o   5.8298   1.0227   40.035   12.183   28.165   17.486   51.235   16.985   4.9222   1.5728   6.7373   1.3076 -1.815151 2.045395 
1 1 1   18   31   20 o   5.5956   1.0685   37.180   12.380   30.599   17.567   43.673   17.450   5.0818   1.5700   6.1095   1.4499 -1.027688 2.137076 
1 1 1   18   31   21 o   6.1356   1.1521   46.361   14.149   47.005   17.919   45.294   23.058   6.3035   1.4513   5.9677   1.7898 0.3357792 2.304291 
1 1 1   18   31   22 o   5.0961   1.1435   25.277   13.855   8.8716   17.173   55.862   23.448   3.5737   1.4770   6.6186   1.7461 -3.044912 2.287043 
1 1 1   18   31   23 o   11.937   0.7778  152.777   17.773  143.461   21.915  170.683   30.381   11.557   0.9481   12.316   1.2334 -0.7584257 1.555691 
1 1 1   18   31   24 o   3.7853   1.0466   12.388   12.129   1.6814   17.006   23.473   17.303   3.1625   1.3907   4.4082   1.5646 -1.245696 2.093272 
1 1 1   18   32    0 o   4.4480   0.9711   14.695   10.981  -1.8805   14.183   39.501   17.351   2.9192   1.2772   5.9768   1.4633 -3.057602 1.942250 
1 1 1   18   32    1 o   17.205   0.6628  301.673   20.417  309.908   38.878  298.537   23.992   17.263   1.1260   17.147   0.6996 0.1166115 1.325654 
1 1 1   18   32    2 o   23.152   0.6486  546.003   27.763  561.832   50.114  538.993   33.348   23.279   1.0764   23.025   0.7242 0.2535839 1.297294 
1 1 1   18   32    3 o   9.3716   0.8884   89.049   15.545  101.477   28.142   83.592   18.648   9.7538   1.4426   8.9893   1.0372 0.7644835 1.776788 
1 1 1   18   32    4 o   14.120   0.7586  215.007   19.332  186.111   34.578  228.144   23.316   13.282   1.3017   14.958   0.7794 -1.675501 1.517150 
1 1 1   18   32    5 o   4.4689   1.0494   20.585   11.570   28.664   15.247   9.6169   17.766   5.1039   1.4342   3.8339   1.5323 1.269982 2.098820 
1 1 1   18   32    6 o   10.605   0.6907  117.359   14.472  129.332   19.754  103.487   21.264   11.226   0.8798   9.9832   1.0650 1.243257 1.381375 
1 1 1   18   32    7 o   20.712   0.5451  438.543   22.544  418.059   32.261  458.092   31.516   20.223   0.7976   21.200   0.7433 -0.9764290 1.090276 
1 1 1   18   32    8 o   7.6140   0.8291   60.863   12.616   63.790   17.887   57.966   17.796   7.8042   1.1460   7.4237   1.1986 0.3804860 1.658261 
1 1 1   18   32    9 o   5.7213   1.0531   36.675   12.164   35.151   16.898   38.313   17.525   5.6005   1.4846   5.8420   1.4940 -0.2415423 2.106198 
1 1 1   18   32   10 o   4.0098   1.0562   14.352   11.480   18.534   15.960   9.8684   16.525   4.2820   1.5043   3.7375   1.4829 0.5445616 2.112381 
1 1 1   18   32   11 o   4.2531   1.0367   17.566   11.506   27.729   15.632   5.5476   16.998   4.9848   1.4686   3.5215   1.4636 1.463343 2.073365 
1 1 1   18   32   12 o   5.9293   1.0376   39.885   12.242   41.467   16.960   38.165   17.688   6.0693   1.4221   5.7893   1.5114 0.2799911 2.075270 
1 1 1   18   32   13 o   3.6817   1.0224   10.231   11.095   13.923   15.701   6.5492   15.680   3.9107   1.4737   3.4528   1.4175 0.4579809 2.044752 
1 1 1   18   32   14 o   4.6258   1.0303   23.673   10.461   26.189   16.706   22.051   13.416   4.8060   1.5375   4.4455   1.3718 0.3604984 2.060533 
1 1 1   18   32   15 o   3.0039   0.9155  -0.6440   9.9429   7.4825   15.748  -6.0314   12.822   3.4787   1.4235   2.5291   1.1517 0.9496131 1.831039 
1 1 1   18   32   16 o   5.1121   1.0249   30.758   11.366   20.936   16.956   38.775   15.318   4.3939   1.5499   5.8304   1.3415 -1.436567 2.049849 
1 1 1   18   32   17 o   2.4539   0.8204 -19.6796   10.811 -32.7844   14.549  -3.5185   16.156   1.9476   0.9675   2.9603   1.3254 -1.012724 1.640898 
1 1 1   18   32   18 o   5.1126   1.1036   31.165   12.330   32.385   16.999   29.810   17.913   5.2172   1.5299   5.0079   1.5910 0.2092733 2.207211 
1 1 1   18   32   19 o   4.1690   1.0205   14.627   12.055  -3.8131   16.619   35.107   17.513   2.9580   1.3326   5.3800   1.5458 -2.421911 2.040924 
1 1 1   18   32   20 o   3.2001   0.9605   2.7325   11.000   11.020   15.887  -4.8987   15.245   3.6198   1.4482   2.7803   1.2622 0.8394942 1.921038 
1 1 1   18   32   21 o   14.663   0.7253  237.920   20.183  249.742   25.382  217.588   33.286   15.375   0.8254   13.951   1.1929 1.423996 1.450662 
1 1 1   18   32   22 o   6.9599   1.0372   54.190   14.255   33.416   17.928   89.900   23.505   5.1252   1.5865   8.7947   1.3363 -3.669506 2.074310 
1 1 1   18   33    0 o   4.8565   0.9923   26.725   10.867   35.749   14.019   13.142   17.200   5.7184   1.2598   3.9946   1.5335 1.723815 1.984618 
1 1 1   18   33    1 o   15.533   0.6833  251.799   19.097  243.590   35.477  255.148   22.660   15.238   1.1641   15.827   0.7159 -0.5890837 1.366592 
1 1 1   18   33    2 o   20.451   0.6701  441.929   24.605  408.098   45.288  456.097   29.307   19.730   1.1477   21.171   0.6922 -1.441010 1.340257 
1 1 1   18   33    3 o   10.012   0.8379  105.100   15.573  106.567   27.714  104.423   18.826   9.9693   1.3900   10.055   0.9361 -0.8604050E-01 1.675825 
1 1 1   18   33    4 o   4.9617   1.1278   28.098   13.603   7.9494   24.559   37.016   16.338   4.1661   1.7475   5.7572   1.4263 -1.591091 2.255694 
1 1 1   18   33    5 o   18.419   0.5325  346.533   19.605  354.210   28.342  339.491   27.147   18.610   0.7615   18.228   0.7447 0.3818398 1.065079 
1 1 1   18   33    6 o   10.012   0.6987  104.100   13.971  102.271   19.214  106.152   20.352   9.9260   0.9679   10.097   1.0078 -0.1710081 1.397302 
1 1 1   18   33    7 o   5.1783   1.0541   29.303   11.756   20.608   15.880   39.846   17.486   4.4203   1.5028   5.9363   1.4784 -1.515927 2.108123 
1 1 1   18   33    8 o   9.0036   0.7590   85.637   13.570   94.951   18.955   75.846   19.435   9.5397   0.9935   8.4675   1.1476 1.072170 1.517902 
1 1 1   18   33    9 o   10.876   0.6527  123.068   14.184  119.162   20.266  126.819   19.858   10.695   0.9475   11.056   0.8981 -0.3607855 1.305440 
1 1 1   18   33   10 o   10.651   0.6735  119.200   14.246  104.466   20.260  133.609   20.035   9.9640   1.0166   11.338   0.8836 -1.373492 1.346955 
1 1 1   18   33   11 o   14.926   0.5789  231.575   17.227  218.382   24.842  243.797   23.911   14.490   0.8572   15.362   0.7782 -0.8720760 1.157770 
1 1 1   18   33   12 o   4.3831   1.0653   20.806   11.363   17.070   15.817   24.790   16.334   4.0922   1.4903   4.6740   1.5226 -0.5817704 2.130591 
1 1 1   18   33   13 o   3.9324   1.0361   14.199   11.277   21.551   15.906   6.7695   15.990   4.4150   1.5041   3.4497   1.4255 0.9652622 2.072235 
1 1 1   18   33   14 o   4.3095   1.0503   19.743   11.336   12.148   15.994   27.409   16.069   3.7585   1.4688   4.8606   1.5015 -1.102091 2.100504 
1 1 1   18   33   15 o   4.2185   0.9949   19.987   10.334   10.509   16.489   26.118   13.262   3.6733   1.4734   4.7636   1.3372 -1.090362 1.989725 
1 1 1   18   33   16 o   3.7864   0.9890   11.834   10.110   24.017   16.195   4.0549   12.942   4.5491   1.5178   3.0236   1.2684 1.525470 1.978053 
1 1 1   18   33   17 o   6.9675   0.8917   54.966   11.888   59.310   18.109   51.677   15.759   7.1798   1.3093   6.7552   1.2109 0.4245501 1.783425 
1 1 1   18   33   18 o   3.7124   1.0162   9.5010   11.755  -4.2104   16.336   24.224   16.928   2.9009   1.3127   4.5240   1.5515 -1.623103 2.032370 
1 1 1   18   33   19 o   6.5828   0.9264   53.776   11.397   63.069   14.427   38.349   18.588   7.6560   0.9422   5.5096   1.5953 2.146339 1.852745 
1 1 1   18   33   20 o   4.5033   0.9951   25.138   10.827   34.128   14.028   11.894   17.027   5.3370   1.3213   3.6695   1.4882 1.667597 1.990136 
1 1 1   18   34    0 o   14.084   0.6213  202.440   17.083  193.451   21.708  217.062   27.686   13.722   0.7910   14.445   0.9583 -0.7234669 1.242582 
1 1 1   18   34    1 o   6.9902   1.0517   54.172   12.899   55.255   25.382   53.795   14.977   6.8182   1.8252   7.1623   1.0456 -0.3440919 2.103426 
1 1 1   18   34    2 o   6.5409   1.0687   47.879   12.647   47.981   24.636   47.843   14.737   6.3461   1.8363   6.7358   1.0939 -0.3897014 2.137419 
1 1 1   18   34    3 o   14.395   0.7127  220.447   18.142  209.150   34.372  224.810   21.360   13.976   1.2297   14.814   0.7209 -0.8388186 1.425441 
1 1 1   18   34    4 o   9.1929   0.9434   93.333   15.322   90.683   27.710   94.501   18.389   8.8791   1.6201   9.5067   0.9672 -0.6275578 1.886841 
1 1 1   18   34    5 o   17.481   0.6321  314.892   21.429  305.180   27.012  331.383   35.198   17.199   0.7853   17.762   0.9908 -0.5625172 1.264275 
1 1 1   18   34    6 o   3.8021   1.0810   10.924   12.027   12.252   14.452   7.9322   21.688   3.7042   1.4095   3.9001   1.6394 -0.1958945 2.162045 
1 1 1   18   34    7 o   10.959   0.7960  129.003   16.266  129.866   19.832  127.229   28.434   11.152   0.8892   10.767   1.3205 0.3851976 1.591928 
1 1 1   18   34    8 o   8.2720   0.8583   78.617   12.857  105.939   17.760   48.531   18.637   10.072   0.8817   6.4724   1.4728 3.599255 1.716584 
1 1 1   18   34    9 o   2.5550   0.8307 -17.0181   10.354 -33.4901   13.891   3.5692   15.530   1.8663   0.9301   3.2436   1.3766 -1.377323 1.661350 
1 1 1   18   34   10 o   3.3515   0.9386   3.5648   10.484 -10.8347   14.660   18.635   14.998   2.5356   1.1818   4.1673   1.4586 -1.631710 1.877283 
1 1 1   18   34   11 o   7.6354   0.8126   63.017   12.400   66.433   17.770   59.775   17.312   7.8452   1.1325   7.4255   1.1657 0.4196692 1.625246 
1 1 1   18   34   12 f   7.8434   0.8014   66.749   12.543   65.452   18.217   67.919   17.296   7.7477   1.1757   7.9390   1.0893 -0.1913629 1.602720 
1 1 1   18   34   13 o   6.9477   0.8913   54.247   12.112   58.724   17.333   49.976   16.931   7.3104   1.1855   6.5850   1.3313 0.7254128 1.782659 
1 1 1   18   34   14 o   5.3810   1.0102   34.735   11.613   47.554   16.354   21.694   16.495   6.4060   1.3203   4.3559   1.5294 2.050069 2.020485 
1 1 1   18   34   15 o   3.2181   0.9716   3.6945   11.172  -0.6549   16.053   7.7807   15.559   3.0269   1.3402   3.4092   1.4072 -0.3822246 1.943270 
1 1 1   18   34   16 o   7.1362   0.8933   54.130   12.034   87.998   19.788   34.250   15.160   8.9378   1.1070   5.3345   1.4024 3.603291 1.786648 
1 1 1   18   34   17 o   5.3078   0.9903   35.781   11.485   48.449   15.327   19.560   17.344   6.4632   1.2306   4.1524   1.5520 2.310805 1.980671 
1 1 1   18   35    0 o   4.1516   1.0445   16.120   12.492   29.508   16.116  -4.0275   19.771   5.0456   1.4925   3.2577   1.4618 1.787915 2.089084 
1 1 1   18   35    1 o   3.6816   1.0625   8.8680   10.820   11.859   22.469   7.9649   12.346   4.1045   1.6923   3.2586   1.2853 0.8459809 2.125079 
1 1 1   18   35    2 o   12.040   0.7367  150.596   15.199  160.893   31.044  147.349   17.432   12.123   1.2804   11.956   0.7290 0.1664371 1.473352 
1 1 1   18   35    3 o   8.1739   0.9316   70.366   13.124   83.483   25.956   65.861   15.212   8.4432   1.5956   7.9047   0.9622 0.5384583 1.863239 
1 1 1   18   35    4 o   5.6011   1.1363   33.567   12.219   47.991   23.767   28.384   14.246   6.2344   1.8035   4.9678   1.3829 1.266540 2.272674 
1 1 1   18   35    5 o   6.8757   0.9068   53.004   11.986   75.657   17.549   33.198   16.409   8.4275   1.0412   5.3240   1.4850 3.103421 1.813602 
1 1 1   18   35    6 o   4.7751   1.0371   26.384   10.930   29.740   15.322   22.907   15.597   5.0527   1.4440   4.4976   1.4890 0.5551834 2.074202 
1 1 1   18   35    7 o   3.5372   0.9615   8.6686   10.446   19.572   14.419  -3.3741   15.154   4.2080   1.4320   2.8663   1.2834 1.341695 1.922978 
1 1 1   18   35    8 o   10.439   0.6675  115.597   13.909  108.669   19.763  122.397   19.580   10.107   0.9776   10.771   0.9090 -0.6633005 1.334916 
1 1 1   18   35    9 o   3.1183   0.9423   2.8186   10.395   0.3472   14.048   5.8098   15.455   2.9193   1.2743   3.3173   1.3886 -0.3979356 1.884665 
1 1 1   18   35   10 o   3.5276   1.0145   8.9583   11.288   12.628   16.224   5.5151   15.715   3.7459   1.4747   3.3093   1.3935 0.4366376 2.028952 
1 1 1   18   35   11 o   4.0615   1.0276   18.126   10.592   19.855   15.099   16.450   14.863   4.1899   1.4637   3.9332   1.4428 0.2567751 2.055257 
1 1 1   18   35   12 o   3.4457   0.9865   8.9144   10.641   5.5099   15.079   12.291   15.018   3.2466   1.3660   3.6448   1.4236 -0.3981564 1.972941 
1 1 1   18   35   13 o   3.2895   0.9742   6.1572   10.821   9.2448   15.428   3.1672   15.182   3.4620   1.4119   3.1170   1.3428 0.3449621 1.948457 
1 1 1   18   35   14 o   8.3982   0.6991   75.451   11.570   59.801   15.425   95.581   17.494   7.3788   1.0452   9.4177   0.9288 -2.038964 1.398239 
1 1 1   18   36    0 o   2.8337   0.9014  -8.3466   11.627   5.0913   15.145 -27.6333   18.144   3.2648   1.3710   2.4026   1.1705 0.8622494 1.802732 
1 1 1   18   36    1 o   11.538   0.5980  137.252   13.654  168.511   20.771  113.466   18.118   12.692   0.8182   10.384   0.8724 2.308554 1.196085 
1 1 1   18   36    2 o   12.711   0.6985  161.436   15.854  198.868   31.443  148.674   18.359   13.473   1.1669   11.948   0.7683 1.524941 1.397073 
1 1 1   18   36    3 o   3.5724   1.0434   7.9969   10.577   13.086   21.787   6.4277   12.099   4.0467   1.6672   3.0981   1.2552 0.9486308 2.086899 
1 1 1   18   36    4 f   7.0407   1.0358   57.255   12.618   60.143   25.156   56.285   14.586   6.8443   1.8100   7.2371   1.0077 -0.3928308 2.071639 
1 1 1   18   36    5 o   2.9733   0.9181   0.6618   9.6926   3.8978   17.055  -0.8820   11.780   3.3196   1.4265   2.6270   1.1563 0.6926031 1.836298 
1 1 1   18   36    6 o   9.4846   0.7067   97.335   13.295   91.499   19.679  102.235   18.033   9.1703   1.0730   9.7988   0.9202 -0.6285696 1.413497 
1 1 1   18   36    7 o   3.4257   0.9816   5.9496   11.649 -11.6461   18.307   17.921   15.100   2.8124   1.3141   4.0389   1.4584 -1.226564 1.963122 
1 1 1   18   36    8 f   4.3642   1.1335   18.310   12.538   34.426   21.989   10.547   15.262   5.1867   1.7684   3.5418   1.4186 1.644877 2.267099 
1 1 1   18   36    9 o   3.1292   0.9821 -13.6520   12.079   18.786   21.679 -28.2571   14.546   4.2463   1.6942   2.0121   0.9937 2.234173 1.964113 
1 1 1   18   36   10 o   2.8440   0.9354 -11.8387   11.881   2.8299   20.900 -18.8426   14.442   3.4698   1.5331   2.2181   1.0720 1.251767 1.870704 
1 1 1   18   36   11 o   8.5446   0.7733   81.126   13.166   73.608   18.569   88.727   18.670   8.1047   1.1456   8.9844   1.0390 -0.8796673 1.546572 
1 1 1   18   37    0 o   8.0262   0.9707   75.841   14.941   81.910   20.046   68.254   22.412   8.5810   1.1680   7.4714   1.5506 1.109650 1.941344 
1 1 1   18   37    1 o   3.0050   0.9634  -6.2095   12.686 -14.8233   17.293   3.8262   18.666   2.6152   1.2389   3.3949   1.4756 -0.7796962 1.926711 
1 1 1   18   37    2 o   4.4405   1.2138   14.040   11.811   44.844   29.890   8.3404   12.858   5.6369   2.0494   3.2441   1.3011 2.392776 2.427510 
1 1 1   18   37    3 o   9.6726   0.9958  108.061   14.706  112.604   32.535  106.894   16.486   9.2978   1.8147   10.047   0.8204 -0.7495222 1.991573 
1 1 1   18   37    4 o   6.7689   1.0863   67.389   13.015   35.549   29.265   75.239   14.531   5.1407   1.9930   8.3971   0.8653 -3.256354 2.172690 
1 1 1   18   37    5 o   7.7821   0.7759   65.805   11.689   72.984   19.433   61.735   14.631   8.0237   1.2110   7.5404   0.9702 0.4833255 1.551704 
1 1 1   18   37    6 o   7.1036   0.7292   55.305   10.342   57.029   15.153   53.801   14.151   7.1934   1.0532   7.0138   1.0088 0.1796203 1.458404 
1 1 1   19    0    0 o   35.855   1.1608  1291.15   83.041   0.0000   0.0000  1291.15   83.041   35.855   1.1608   35.855   1.1608 -0.000000 0.000000 
1 1 1   19    0    1 o   8.0551   1.3235   74.296   18.506   65.481   25.247   84.528   27.204   7.4123   1.9711   8.6979   1.7668 -0.000000 0.000000 
1 1 1   19    0    2 o   15.481   0.8052  243.925   24.533  219.958   34.336  268.921   35.065   14.679   1.1874   16.282   1.0879 -0.000000 0.000000 
1 1 1   19    0    3 o   9.5305   1.1280   97.508   19.580   91.248   26.055  105.630   29.678   9.1748   1.5537   9.8862   1.6356 -0.000000 0.000000 
1 1 1   19    0    4 o   46.334   0.9286  2154.51   85.840  2047.16  119.918  2267.33  122.932   45.146   1.3307   47.523   1.2956 -0.000000 0.000000 
1 1 1   19    0    5 o   25.152   0.7743  635.651   38.692  579.098   53.496  697.684   56.028   23.970   1.1215   26.333   1.0678 -0.000000 0.000000 
1 1 1   19    0    6 o   23.807   0.7700  570.839   36.476  563.079   50.856  579.062   52.345   23.641   1.0808   23.973   1.0970 -0.000000 0.000000 
1 1 1   19    0    7 o   36.565   0.8376  1341.76   60.998  1235.06   84.811  1456.09   87.793   35.052   1.2131   38.078   1.1552 -0.000000 0.000000 
1 1 1   19    0    8 o   9.2678   1.2879   97.204   20.727  109.508   28.179   82.703   30.593   10.143   1.4814   8.3921   2.1073 -0.000000 0.000000 
1 1 1   19    0    9 o   15.918   0.8493  257.461   26.648  242.763   36.611  274.020   38.860   15.428   1.2034   16.409   1.1988 -0.000000 0.000000 
1 1 1   19    0   10 o   39.948   0.8726  1602.30   69.522  1526.05   96.988  1682.89   99.708   38.966   1.2474   40.929   1.2205 -0.000000 0.000000 
1 1 1   19    0   11 o   5.0316   1.4993   34.211   18.841   57.743   25.847   7.5275   27.523   6.7331   2.1730   3.3301   2.0664 -0.000000 0.000000 
1 1 1   19    0   12 o   16.145   0.8531  265.437   27.182  259.052   37.798  272.275   39.117   15.942   1.2012   16.348   1.2117 -0.000000 0.000000 
1 1 1   19    0   13 o   5.2582   1.6857   39.201   19.649   28.794   26.434   52.050   29.372   4.4239   2.2997   6.0926   2.4652 -0.000000 0.000000 
1 1 1   19    0   14 o   22.160   0.7944  496.594   34.959  514.345   48.965  478.138   49.929   22.573   1.0904   21.746   1.1555 -0.000000 0.000000 
1 1 1   19    0   15 o   23.514   0.7919  558.614   37.021  573.841   51.863  542.793   52.863   23.849   1.0926   23.179   1.1467 -0.000000 0.000000 
1 1 1   19    0   16 o   4.2017   1.6067   24.576   18.909   18.869   25.434   31.627   28.273   3.7852   2.1541   4.6182   2.3844 -0.000000 0.000000 
1 1 1   19    0   17 o   12.335   0.9750  158.425   23.263  147.997   32.403  169.516   33.418   11.888   1.4158   12.782   1.3410 -0.000000 0.000000 
1 1 1   19    0   18 o   12.460   0.9749  162.438   23.383  174.681   32.518  149.330   33.647   13.000   1.2791   11.919   1.4717 -0.000000 0.000000 
1 1 1   19    0   19 o   2.6913   1.2470  -3.7383   16.839   1.1974   23.318  -9.1171   24.342   2.8367   1.8182   2.5460   1.7071 -0.000000 0.000000 
1 1 1   19    0   20 o   17.948   0.8191  327.346   29.104  312.726   40.646  342.728   41.692   17.529   1.1714   18.368   1.1451 -0.000000 0.000000 
1 1 1   19    0   21 o   16.631   0.8468  280.301   27.485  227.613   37.272  343.100   40.692   14.882   1.2737   18.380   1.1164 -0.000000 0.000000 
1 1 1   19    0   22 f   3.6900   1.3405   6.5623   17.185   40.234   23.972 -29.0419   24.650   5.2894   2.2390   2.0905   1.4749 -0.000000 0.000000 
1 1 1   19    0   23 o   5.5397   1.6450   44.037   18.444   47.912   25.862   40.026   26.310   5.8672   2.3011   5.2123   2.3514 -0.000000 0.000000 
1 1 1   19    0   24 o   19.640   0.8035  391.823   31.308  377.728   44.028  406.240   44.529   19.275   1.1515   20.005   1.1210 -0.000000 0.000000 
1 1 1   19    0   25 o   15.728   0.8682  253.774   26.889  255.475   37.186  251.910   38.929   15.795   1.1928   15.660   1.2618 -0.000000 0.000000 
1 1 1   19    0   26 o   16.036   0.8550  263.452   27.044  251.903   37.988  275.320   38.510   15.667   1.2298   16.405   1.1881 -0.000000 0.000000 
1 1 1   19    0   27 o   21.529   0.8133  470.361   34.706  428.407   48.288  515.194   49.917   20.518   1.1858   22.540   1.1135 -0.000000 0.000000 
1 1 1   19    0   28 o   33.375   1.1892  1127.11   79.150  1127.11   79.150   0.0000   0.0000   33.375   1.1892   33.375   1.1892 -0.000000 0.000000 
1 1 1   19    0   29 o   5.0699   2.3788   38.727   27.052   38.727   27.052   0.0000   0.0000   5.0699   2.3788   5.0699   2.3788 -0.000000 0.000000 
1 1 1   19    0   30 o   29.497   1.1502  881.638   67.621  881.638   67.621   0.0000   0.0000   29.497   1.1502   29.497   1.1502 -0.000000 0.000000 
1 1 1   19    0   31 o   5.8348   2.4087   49.152   27.879   49.152   27.879   0.0000   0.0000   5.8348   2.4087   5.8348   2.4087 -0.000000 0.000000 
1 1 1   19    0   32 o   15.202   1.2659  238.698   37.874   0.0000   0.0000  238.698   37.874   15.202   1.2659   15.202   1.2659 -0.000000 0.000000 
1 1 1   19    0   33 o   13.261   1.3508  183.929   34.974   0.0000   0.0000  183.929   34.974   13.261   1.3508   13.261   1.3508 -0.000000 0.000000 
1 1 1   19    0   34 o   4.5192   2.3232   31.604   26.772   0.0000   0.0000   31.604   26.772   4.5192   2.3232   4.5192   2.3232 -0.000000 0.000000 
1 1 1   19    0   35 f   2.6456   1.2417 -10.3304   17.820 -25.7722   24.394   7.3406   26.095   2.1151   1.4871   3.1761   1.9890 -0.000000 0.000000 
1 1 1   19    0   36 o   4.7129   1.5298   31.177   18.650   53.608   26.458   9.0245   26.293   6.1794   2.3009   3.2465   2.0168 -0.000000 0.000000 
1 1 1   19    0   37 o   3.4889   1.4429   10.970   18.334  -6.6759   25.438   30.044   26.447   2.6282   1.7567   4.3497   2.2895 -0.000000 0.000000 
1 1 1   19    0   38 o   13.101   0.9560  182.063   24.353  170.300   34.020  194.427   34.878   12.634   1.3892   13.568   1.3136 -0.000000 0.000000 
1 1 1   19    0   39 o   6.9701   1.5990   65.337   19.744   72.496   29.005   59.155   26.953   7.4300   2.2387   6.5101   2.2838 -0.000000 0.000000 
1 1 1   19    0   40 o   3.6438   1.4797   17.366   18.210   31.595   26.130   3.9288   25.392   4.3561   2.2804   2.9314   1.8862 -0.000000 0.000000 
1 1 1   19    0   41 o   8.4928   1.3580   88.066   20.115   85.079   28.190   91.164   28.710   8.3026   1.9543   8.6830   1.8862 -0.000000 0.000000 
1 1 1   19    0   42 o   5.4766   1.6093   47.197   18.260   36.297   25.324   59.001   26.352   4.5972   2.2810   6.3560   2.2708 -0.000000 0.000000 
1 1 1   19    0   43 o   5.3488   1.6428   49.359   19.594   57.814   25.108   36.187   31.338   6.2840   2.2042   4.4135   2.4366 -0.000000 0.000000 
1 1 1   19    0   44 o   7.3361   1.6037   75.116   20.795   58.774   27.072   98.632   32.476   6.0835   2.3464   8.5887   2.1868 -0.000000 0.000000 
1 1 1   19    1    0 o   84.490   1.2177  7175.54  193.753  7175.68  336.272  7175.47  237.058   84.417   1.9917   84.563   1.4017 -0.1459122 2.435495 
1 1 1   19    1    1 o   30.017   0.5429  902.080   32.586  921.309   46.081  882.846   46.087   30.337   0.7595   29.697   0.7760 0.6406898 1.085782 
1 1 1   19    1    2 o   58.938   0.7544  3481.13   88.925  3508.40  125.723  3453.82  125.796   59.170   1.0624   58.707   1.0714 0.4631195 1.508822 
1 1 1   19    1    3 o   27.346   0.5413  749.141   29.574  787.348   41.826  710.943   41.821   28.044   0.7457   26.647   0.7847 1.396996 1.082527 
1 1 1   19    1    4 o   52.367   0.7031  2747.95   73.641  2746.89  104.089  2749.00  104.201   52.357   0.9940   52.377   0.9947 -0.1998901E-01 1.406250 
1 1 1   19    1    5 o   28.075   0.5504  789.255   30.901  794.753   43.637  783.724   43.766   28.173   0.7744   27.977   0.7822 0.1965313 1.100710 
1 1 1   19    1    6 o   62.376   0.7894  3901.37   98.483  3912.59  139.239  3890.13  139.314   62.466   1.1145   62.286   1.1183 0.1801186 1.578870 
1 1 1   19    1    7 o   8.1693   0.8439   66.951   13.787   67.309   19.490   66.594   19.506   8.1912   1.1897   8.1474   1.1971 0.4380131E-01 1.687714 
1 1 1   19    1    8 o   31.978   0.5665  1024.11   36.228  1008.59   51.089  1039.81   51.380   31.734   0.8050   32.222   0.7973 -0.4877739 1.132972 
1 1 1   19    1    9 o   49.515   0.6840  2457.53   67.737  2449.70   95.845  2465.34   95.743   49.436   0.9694   49.594   0.9653 -0.1580353 1.368020 
1 1 1   19    1   10 o   54.502   0.7264  2978.50   79.176  2976.88  111.923  2980.13  112.022   54.487   1.0271   54.516   1.0274 -0.2964020E-01 1.452737 
1 1 1   19    1   11 o   12.087   0.6750  146.556   16.296  155.160   23.078  137.999   23.015   12.441   0.9275   11.732   0.9809 0.7098522 1.349948 
1 1 1   19    1   12 o   14.524   0.6149  211.497   17.859  215.127   25.291  207.887   25.222   14.649   0.8633   14.400   0.8758 0.2491350 1.229721 
1 1 1   19    1   13 o   9.5622   0.7832   92.388   14.854   78.800   21.024  105.931   20.989   8.8528   1.1874   10.272   1.0217 -1.418756 1.566476 
1 1 1   19    1   14 o   16.241   0.5906  264.587   19.179  256.855   27.121  272.322   27.126   16.003   0.8474   16.479   0.8230 -0.4761658 1.181279 
1 1 1   19    1   15 o   10.780   0.7159  116.988   15.384  106.181   21.757  127.793   21.755   10.278   1.0584   11.281   0.9643 -1.002464 1.431785 
1 1 1   19    1   16 o   36.984   0.6033  1373.16   44.610  1417.55   63.206  1329.10   62.970   37.582   0.8409   36.387   0.8653 1.195213 1.206588 
1 1 1   19    1   17 o   40.996   0.6280  1688.35   51.492  1699.05   72.777  1677.62   72.864   41.127   0.8848   40.865   0.8915 0.2614670 1.256040 
1 1 1   19    1   18 o   29.122   0.5644  851.502   32.871  844.450   46.439  858.583   46.533   29.001   0.8006   29.244   0.7956 -0.2424183 1.128730 
1 1 1   19    1   19 o   15.248   0.6008  233.853   18.294  218.781   25.851  248.973   25.892   14.753   0.8761   15.743   0.8223 -0.9899282 1.201586 
1 1 1   19    1   20 o   18.728   0.5657  352.232   21.189  352.623   29.928  351.840   30.003   18.739   0.7985   18.718   0.8014 0.2111053E-01 1.131368 
1 1 1   19    1   21 o   30.313   0.5702  923.334   34.569  928.390   49.043  918.342   48.733   30.395   0.8068   30.231   0.8060 0.1647892 1.140408 
1 1 1   19    1   22 o   18.519   0.7235  358.685   24.703  382.164   30.229  311.493   42.858   19.500   0.7751   17.539   1.2218 1.960505 1.446923 
1 1 1   19    1   23 o   16.689   0.5841  280.183   19.484  271.556   27.758  288.561   27.355   16.434   0.8445   16.944   0.8072 -0.5107670 1.168253 
1 1 1   19    1   24 o   6.3402   1.0124   41.894   13.283   62.860   19.087   22.208   18.496   7.8749   1.2119   4.8054   1.6220 3.069456 2.024709 
1 1 1   19    1   25 o   5.0415   1.1176   25.677   12.685   31.165   17.944   20.195   17.934   5.4493   1.5643   4.6337   1.5965 0.8155751 2.235181 
1 1 1   19    1   26 o   27.402   0.5637  756.045   30.878  786.188   43.837  726.362   43.501   27.947   0.7843   26.856   0.8099 1.090212 1.127390 
1 1 1   19    1   27 o   15.038   0.6105  228.337   18.327  244.352   25.887  212.247   25.949   15.572   0.8312   14.504   0.8945 1.067727 1.221085 
1 1 1   19    1   28 o   12.271   0.9518  154.148   23.235  135.613   32.758  172.912   32.960   11.512   1.4228   13.030   1.2648 -1.518235 1.903697 
1 1 1   19    1   29 o   11.415   0.9992  134.339   22.570  112.395   31.921  156.278   31.917   10.454   1.5267   12.376   1.2895 -1.922194 1.998389 
1 1 1   19    1   30 o   19.581   0.8106  390.092   31.745  387.075   44.790  393.138   44.998   19.504   1.1482   19.658   1.1446 -0.1532497 1.621227 
1 1 1   19    1   31 o   6.7723   1.9529   49.648   27.907   0.0000   0.0000   49.648   27.907  ?   ?    6.7723   1.9529      ?      ? 
1 1 1   19    1   32 o   13.663   0.9357  191.943   25.539  189.354   36.875  194.330   35.404   13.564   1.3593   13.761   1.2864 -0.1975107 1.871488 
1 1 1   19    1   33 o   9.6522   1.1540   99.046   21.659   87.005   30.485  111.320   30.779   8.9514   1.7655   10.353   1.4865 -1.401529 2.307990 
1 1 1   19    1   34 o   5.8971   1.3608   32.839   20.359   58.475   28.959   7.7834   28.629   7.2490   1.9533   4.5452   1.8951 2.703856 2.721592 
1 1 1   19    1   35 o   3.7339   0.9961  -1.9286   12.717   26.989   18.394 -28.4064   17.601   5.0571   1.6129   2.4107   1.1695 2.646305 1.992255 
1 1 1   19    1   36 o   7.6320   0.9789   63.261   14.270   41.219   19.881   86.690   20.496   6.1038   1.6066   9.1602   1.1188 -3.056365 1.957782 
1 1 1   19    1   37 o   8.7964   0.8631   81.502   15.054   91.716   21.062   70.832   21.526   9.3943   1.1210   8.1984   1.3128 1.195886 1.726293 
1 1 1   19    1   38 o   4.6877   1.1443   22.607   13.077   25.563   18.525   19.671   18.464   4.8912   1.6229   4.4841   1.6135 0.4071922 2.288502 
1 1 1   19    1   39 o   6.1564   1.0590   42.321   13.325   59.436   19.450   27.183   18.292   7.3421   1.3751   4.9707   1.6108 2.371325 2.117924 
1 1 1   19    1   40 o   6.2480   0.9649   43.834   12.989   15.455   18.046   74.340   18.710   4.1229   1.5736   8.3730   1.1173 -4.250118 1.929893 
1 1 1   19    1   41 o   10.050   0.7284  107.048   14.617  115.281   21.015   99.331   20.345   10.436   1.0068   9.6627   1.0528 0.7736931 1.456701 
1 1 1   19    1   42 o   3.0376   0.9485  -1.3618   11.334   1.8205   16.281  -4.3545   15.788   3.1949   1.3834   2.8802   1.2981 0.3146226 1.897058 
1 1 1   19    1   43 o   3.2646   1.0106   0.8139   12.737  -5.2530   17.958   6.9543   18.067   3.0017   1.3654   3.5275   1.4902 -0.5257175 2.021191 
1 1 1   19    1   44 o   4.7748   1.1154   27.998   13.129   15.855   18.744   39.695   18.396   3.9641   1.5773   5.5855   1.5774 -1.621383 2.230724 
1 1 1   19    2    0 o   67.540   1.0134  4560.44  129.155  4631.97  224.158  4524.90  158.021   67.895   1.6508   67.185   1.1760 0.7098923 2.026831 
1 1 1   19    2    1 o   20.898   0.6404  428.256   25.225  464.299   44.541  411.238   30.607   21.527   1.0346   20.269   0.7550 1.258184 1.280767 
1 1 1   19    2    2 o   19.435   0.5382  378.134   20.918  371.825   29.510  384.505   29.655   19.272   0.7656   19.598   0.7566 -0.3261108 1.076367 
1 1 1   19    2    3 o   19.799   0.5442  392.468   21.547  394.617   30.416  390.302   30.527   19.853   0.7660   19.744   0.7731 0.1090641 1.088320 
1 1 1   19    2    4 o   70.489   0.8619  4984.80  121.485  5089.15  171.793  4880.42  171.818   71.229   1.2059   69.749   1.2317 1.480621 1.723742 
1 1 1   19    2    5 o   39.868   0.6107  1592.00   48.687  1566.87   68.722  1617.31   68.987   39.551   0.8688   40.184   0.8584 -0.6323433 1.221312 
1 1 1   19    2    6 f   17.434   0.5672  304.379   19.772  294.463   27.871  314.426   28.053   17.147   0.8127   17.720   0.7916 -0.5723801 1.134469 
1 1 1   19    2    7 o   69.868   0.8588  4897.93  120.011  4869.13  169.650  4926.78  169.791   69.662   1.2177   70.074   1.2115 -0.4123459 1.717697 
1 1 1   19    2    8 o   16.797   0.5752  282.627   19.320  275.862   27.342  289.371   27.302   16.595   0.8238   16.998   0.8031 -0.4021759 1.150491 
1 1 1   19    2    9 o   29.132   0.5588  850.125   32.551  833.991   46.081  866.194   45.987   28.855   0.7985   29.408   0.7819 -0.5528088 1.117540 
1 1 1   19    2   10 o   54.387   0.7255  2966.12   78.915  2998.60  111.630  2933.68  111.576   54.686   1.0207   54.089   1.0314 0.5967827 1.451049 
1 1 1   19    2   11 o   20.904   0.5582  437.782   23.332  449.595   33.080  426.087   32.913   21.185   0.7807   20.623   0.7980 0.5620995 1.116384 
1 1 1   19    2   12 o   22.565   0.5549  510.318   25.040  501.678   35.437  518.933   35.386   22.374   0.7919   22.756   0.7775 -0.3824158 1.109812 
1 1 1   19    2   13 o   23.560   0.5550  556.505   26.146  540.450   36.931  572.640   37.022   23.219   0.7953   23.902   0.7745 -0.6829853 1.110059 
1 1 1   19    2   14 o   23.970   0.5525  576.185   26.475  561.231   37.553  590.963   37.331   23.659   0.7936   24.280   0.7688 -0.6205502 1.104910 
1 1 1   19    2   15 o   22.365   0.5561  501.670   24.865  484.294   35.080  519.215   35.250   21.974   0.7982   22.755   0.7746 -0.7804089 1.112233 
1 1 1   19    2   16 o   40.383   0.6234  1637.41   50.350  1626.79   71.132  1648.08   71.280   40.251   0.8836   40.515   0.8797 -0.2633476 1.246829 
1 1 1   19    2   17 o   17.526   0.5813  308.249   20.368  296.416   28.512  320.578   29.105   17.182   0.8297   17.870   0.8143 -0.6878910 1.162561 
1 1 1   19    2   18 f   36.194   0.5981  1316.10   43.293  1335.53   61.141  1296.56   61.311   36.464   0.8384   35.925   0.8533 0.5387878 1.196265 
1 1 1   19    2   19 o   13.030   0.6383  170.809   16.619  178.327   23.466  163.245   23.540   13.319   0.8809   12.740   0.9238 0.5789623 1.276506 
1 1 1   19    2   20 o   17.282   0.5747  300.060   19.855  308.880   28.043  291.193   28.116   17.538   0.7995   17.026   0.8257 0.5119190 1.149333 
1 1 1   19    2   21 o   3.8265   1.1555  -0.5923   14.537  -3.5079   17.455   6.0071   26.261   3.2454   1.4184   4.4077   1.8245 -1.162362 2.311029 
1 1 1   19    2   22 o   14.215   0.7525  203.041   20.132  201.165   24.566  206.877   35.131   14.138   0.8688   14.293   1.2290 -0.1541367 1.505054 
1 1 1   19    2   23 o   25.300   0.5565  643.175   28.145  615.716   39.590  671.234   40.020   24.752   0.7997   25.848   0.7741 -1.095869 1.113032 
1 1 1   19    2   24 o   2.9267   0.9320  -9.1693   11.663 -15.8917   16.512  -2.4755   16.476   2.6667   1.2467   3.1868   1.3858 -0.5200703 1.864003 
1 1 1   19    2   25 o   18.086   0.5705  329.299   20.636  332.998   29.116  325.565   29.252   18.189   0.8004   17.983   0.8133 0.2060547 1.141090 
1 1 1   19    2   26 o   12.113   0.6684  148.396   16.149  135.762   22.827  161.055   22.849   11.591   0.9847   12.635   0.9042 -1.043916 1.336849 
1 1 1   19    2   27 o   14.049   0.6390  200.138   17.734  162.478   24.800  239.546   25.369   12.679   0.9780   15.419   0.8226 -2.739917 1.277937 
1 1 1   19    2   28 o   19.301   0.6966  375.829   25.397  374.044   31.142  379.373   43.885   19.268   0.8081   19.334   1.1349 -0.6653404E-01 1.393220 
1 1 1   19    2   29 o   10.515   1.0399  113.874   21.755  126.576   30.718  101.092   30.815   11.121   1.3811   9.9083   1.5550 1.212712 2.079759 
1 1 1   19    2   30 o   6.0593   1.3569   37.362   19.105   51.325   26.901   23.153   27.138   6.8894   1.8937   5.2292   1.9439 1.660238 2.713841 
1 1 1   19    2   31 o   14.014   0.9394  198.953   26.330   0.0000   0.0000  198.953   26.330  ?   ?    14.014   0.9394      ?      ? 
1 1 1   19    2   32 o   16.849   0.8645  291.157   29.076  303.615   40.503  277.911   41.765   17.237   1.1749   16.462   1.2686 0.7750072 1.729049 
1 1 1   19    2   33 o   17.328   0.8655  308.343   29.973  320.117   42.276  296.443   42.500   17.671   1.1962   16.985   1.2511 0.6855259 1.730942 
1 1 1   19    2   34 o   11.608   0.8463  134.324   18.896  123.816   23.326  154.384   32.229   11.003   1.0600   12.213   1.3195 -1.209290 1.692516 
1 1 1   19    2   35 o   5.4888   1.0953   31.600   13.750   50.392   19.451   12.827   19.441   6.8059   1.4718   4.1717   1.6224 2.634163 2.190536 
1 1 1   19    2   36 o   15.370   0.6147  241.341   18.865  253.712   26.475  228.581   26.888   15.781   0.8388   14.958   0.8988 0.8223362 1.229390 
1 1 1   19    2   37 o   7.1821   1.0062   56.447   13.939   61.568   19.921   51.535   19.510   7.5278   1.3738   6.8363   1.4706 0.6914811 2.012456 
1 1 1   19    2   38 o   4.8418   1.1102   24.229   12.966   35.729   18.269   12.558   18.405   5.6471   1.5640   4.0366   1.5761 1.610536 2.220421 
1 1 1   19    2   39 o   5.8548   1.0481   38.492   13.043   56.804   18.621   20.852   18.275   7.1857   1.3451   4.5239   1.6077 2.661798 2.096185 
1 1 1   19    2   40 o   5.3328   1.0231   31.491   12.751   52.957   17.952   9.6339   18.115   6.8800   1.3528   3.7856   1.5351 3.094391 2.046177 
1 1 1   19    2   41 o   5.1455   1.0767   30.828   12.415   19.649   17.898   41.193   17.235   4.3349   1.5843   5.9561   1.4585 -1.621150 2.153423 
1 1 1   19    2   42 o   6.0281   0.9757   41.886   12.614   66.366   18.194   19.230   17.503   7.8038   1.1657   4.2525   1.5649 3.551221 1.951345 
1 1 1   19    2   43 o   6.3582   1.0727   49.198   13.511   42.847   19.126   55.524   19.088   5.8832   1.5884   6.8332   1.4420 -0.9500303 2.145320 
1 1 1   19    2   44 o   8.1261   0.9291   77.304   14.508   91.946   20.648   63.027   20.389   9.0667   1.1387   7.1855   1.4684 1.881221 1.858148 
1 1 1   19    3    0 o   26.451   0.6512  698.566   32.431  707.258   56.511  694.296   39.602   26.567   1.0636   26.336   0.7519 0.2310200 1.302479 
1 1 1   19    3    1 o   42.269   0.7572  1789.26   60.294  1794.47  104.692  1786.68   73.754   42.300   1.2375   42.239   0.8731 0.6134033E-01 1.514474 
1 1 1   19    3    2 o   38.736   0.5952  1502.62   46.109  1485.13   65.183  1520.13   65.232   38.510   0.8463   38.962   0.8371 -0.4516869 1.190384 
1 1 1   19    3    3 o   34.340   0.5720  1180.77   39.283  1159.09   55.361  1202.75   55.751   34.022   0.8136   34.657   0.8043 -0.6352959 1.144059 
1 1 1   19    3    4 o   23.454   0.5387  551.221   25.250  571.127   35.476  530.784   35.946   23.884   0.7427   23.024   0.7806 0.8604374 1.077473 
1 1 1   19    3    5 o   28.313   0.5510  802.654   31.198  800.919   43.992  804.409   44.250   28.282   0.7777   28.343   0.7806 -0.6141090E-01 1.101920 
1 1 1   19    3    6 o   25.195   0.5438  635.737   27.390  659.060   38.810  612.594   38.661   25.656   0.7564   24.734   0.7815 0.9220181 1.087599 
1 1 1   19    3    7 o   42.251   0.6270  1788.53   52.983  1759.23   74.855  1817.94   75.004   41.904   0.8932   42.599   0.8803 -0.6946449 1.254096 
1 1 1   19    3    8 o   25.815   0.5493  667.565   28.349  688.292   40.111  646.878   40.071   26.216   0.7650   25.414   0.7884 0.8021011 1.098520 
1 1 1   19    3    9 o   57.859   0.7528  3358.00   87.097  3277.52  123.219  3438.35  123.128   57.164   1.0778   58.554   1.0514 -1.389950 1.505660 
1 1 1   19    3   10 f   22.735   0.5484  517.741   24.929  502.205   35.144  533.474   35.366   22.392   0.7848   23.079   0.7662 -0.6874580 1.096752 
1 1 1   19    3   11 o   13.502   0.6337  182.731   17.112  185.575   24.265  179.918   24.134   13.606   0.8917   13.397   0.9007 0.2093058 1.267456 
1 1 1   19    3   12 o   19.268   0.5614  372.265   21.624  380.953   30.413  363.384   30.751   19.496   0.7800   19.040   0.8076 0.4563923 1.122723 
1 1 1   19    3   13 o   39.386   0.6160  1556.30   48.507  1608.47   68.631  1504.22   68.569   40.048   0.8569   38.724   0.8853 1.323334 1.232094 
1 1 1   19    3   14 o   12.759   0.6522  163.851   16.574  180.837   23.426  146.825   23.453   13.426   0.8724   12.093   0.9697 1.332864 1.304376 
1 1 1   19    3   15 o   12.457   0.6563  155.844   16.342  149.462   23.060  162.282   23.163   12.200   0.9451   12.714   0.9109 -0.5143585 1.312618 
1 1 1   19    3   16 o   39.846   0.6198  1594.27   49.390  1604.80   69.756  1583.70   69.940   39.978   0.8724   39.713   0.8806 0.2651787 1.239571 
1 1 1   19    3   17 o   11.899   0.6836  143.321   16.127  122.512   22.925  163.706   22.690   11.033   1.0389   12.765   0.8888 -1.731616 1.367192 
1 1 1   19    3   18 o   16.381   0.5857  269.520   19.187  263.810   27.029  275.318   27.240   16.206   0.8339   16.557   0.8226 -0.3506947 1.171410 
1 1 1   19    3   19 o   21.037   0.5574  444.418   23.450  446.442   33.131  442.386   33.197   21.086   0.7856   20.989   0.7908 0.9655762E-01 1.114710 
1 1 1   19    3   20 o   29.293   0.5659  861.742   33.154  864.054   47.023  859.457   46.752   29.331   0.8016   29.254   0.7991 0.7772446E-01 1.131848 
1 1 1   19    3   21 o   12.654   0.6488  161.696   16.342  179.478   23.081  143.824   23.140   13.358   0.8639   11.949   0.9683 1.409051 1.297675 
1 1 1   19    3   22 o   6.6800   0.9952   46.990   13.177   31.722   18.623   62.296   18.647   5.5136   1.5969   7.8465   1.1882 -2.332911 1.990457 
1 1 1   19    3   23 o   27.097   0.5595  738.246   30.285  696.617   42.745  780.211   42.916   26.326   0.8118   27.868   0.7700 -1.541983 1.118920 
1 1 1   19    3   24 f   21.729   0.5556  474.983   24.144  466.683   34.096  483.331   34.195   21.537   0.7916   21.920   0.7800 -0.3827229 1.111290 
1 1 1   19    3   25 o   7.6062   0.9165   59.709   13.644   56.699   19.203   62.777   19.388   7.3503   1.3563   7.8621   1.2330 -0.5118089 1.832959 
1 1 1   19    3   26 o   25.571   0.5595  658.323   28.612  669.521   40.533  647.202   40.393   25.789   0.7859   25.353   0.7966 0.4358044 1.119012 
1 1 1   19    3   27 o   11.134   0.7158  126.233   15.804  108.412   22.505  143.570   22.197   10.344   1.0878   11.924   0.9307 -1.580564 1.431678 
1 1 1   19    3   28 o   16.104   0.7258  259.738   22.333  253.348   27.605  271.844   37.995   15.847   0.8710   16.360   1.1612 -0.5129061 1.451541 
1 1 1   19    3   29 o   15.385   0.8614  241.106   26.504  239.411   37.513  242.796   37.451   15.330   1.2235   15.441   1.2128 -0.1104622 1.722728 
1 1 1   19    3   30 f   13.933   0.9044  198.457   25.159  212.957   35.766  184.256   35.396   14.447   1.2379   13.420   1.3188 1.026820 1.808756 
1 1 1   19    3   31 o   27.675   0.8040  773.298   44.498   0.0000   0.0000  773.298   44.498  ?   ?    27.675   0.8040      ?      ? 
1 1 1   19    3   32 o   19.214   0.8190  377.150   31.467  369.123   44.470  385.200   44.532   19.005   1.1699   19.423   1.1464 -0.4177704 1.637949 
1 1 1   19    3   33 f   11.320   1.1223  137.281   24.149  169.152   34.041  104.992   34.263   12.806   1.3291   9.8331   1.8089 2.972960 2.244700 
1 1 1   19    3   34 o   11.624   0.8671  137.955   19.350  134.484   24.072  144.292   32.526   11.467   1.0497   11.782   1.3803 -0.3153858 1.734101 
1 1 1   19    3   35 o   5.9537   1.0831   37.888   14.197   61.293   20.360   15.741   19.806   7.5458   1.4007   4.3615   1.6524 3.184234 2.166168 
1 1 1   19    3   36 o   10.876   0.7384  121.937   16.019  111.342   22.565  132.703   22.746   10.387   1.0862   11.366   1.0006 -0.9794064 1.476841 
1 1 1   19    3   37 o   5.1804   1.1272   28.860   13.049   21.362   18.075   37.022   18.859   4.5994   1.6017   5.7614   1.5864 -1.161974 2.254356 
1 1 1   19    3   38 o   8.8795   0.8231   82.653   14.608   85.337   20.557   79.915   20.762   9.0342   1.1377   8.7248   1.1898 0.3094854 1.646255 
1 1 1   19    3   39 o   12.157   0.6704  153.340   16.267  142.229   22.950  164.557   23.060   11.699   0.9809   12.615   0.9140 -0.9162140 1.340719 
1 1 1   19    3   40 o   2.9863   0.9392  -7.2719   11.758   5.9210   17.209 -18.8232   16.103   3.5208   1.4688   2.4518   1.1710 1.068989 1.878475 
1 1 1   19    3   41 o   4.9557   1.0758   28.260   12.074   36.840   16.958   19.441   17.193   5.6150   1.4867   4.2965   1.5555 1.318552 2.151677 
1 1 1   19    3   42 o   6.2325   1.0569   46.294   13.477   29.581   18.762   64.112   19.373   4.9764   1.6324   7.4886   1.3428 -2.512206 2.113719 
1 1 1   19    3   43 o   7.3583   0.9590   62.783   13.542   59.505   18.221   66.827   20.239   7.1673   1.3198   7.5493   1.3918 -0.3819427 1.918025 
1 1 1   19    3   44 o   4.2625   1.1269   20.676   13.176   14.149   18.609   27.238   18.660   3.8612   1.5594   4.6637   1.6273 -0.8025692 2.253826 
1 1 1   19    4    0 o   30.371   0.6871  942.901   38.877  871.186   67.474  978.541   47.567   29.479   1.1445   31.264   0.7607 -1.785574 1.374217 
1 1 1   19    4    1 o   24.998   0.6559  629.269   30.783  616.273   53.481  635.708   37.644   24.796   1.0784   25.199   0.7469 -0.4031563 1.311825 
1 1 1   19    4    2 o   18.645   0.5417  348.092   20.192  336.236   28.465  360.100   28.648   18.325   0.7767   18.965   0.7553 -0.6398087 1.083356 
1 1 1   19    4    3 o   33.685   0.5687  1136.52   38.295  1090.69   54.028  1182.80   54.288   33.002   0.8186   34.369   0.7898 -1.366943 1.137446 
1 1 1   19    4    4 o   42.498   0.6252  1809.10   53.139  1809.53   74.989  1808.67   75.313   42.503   0.8822   42.492   0.8862 0.1040268E-01 1.250422 
1 1 1   19    4    5 o   37.529   0.5954  1410.97   44.678  1441.46   63.012  1380.15   63.356   37.938   0.8305   37.121   0.8534 0.8170433 1.190776 
1 1 1   19    4    6 o   12.805   0.6341  164.315   16.236  167.231   22.865  161.349   23.058   12.920   0.8849   12.690   0.9085 0.2298555 1.268203 
1 1 1   19    4    7 o   15.898   0.5832  253.360   18.509  234.347   26.071  272.683   26.283   15.295   0.8523   16.500   0.7964 -1.205503 1.166476 
1 1 1   19    4    8 o   23.899   0.5471  572.327   26.127  601.381   36.981  543.373   36.918   24.505   0.7546   23.292   0.7925 1.213564 1.094274 
1 1 1   19    4    9 o   34.792   0.5832  1212.63   40.583  1219.36   57.438  1205.91   57.348   34.889   0.8232   34.696   0.8264 0.1931686 1.166450 
1 1 1   19    4   10 f   47.217   0.6673  2235.26   63.002  2284.37   89.049  2186.03   89.149   47.738   0.9327   46.697   0.9546 1.041523 1.334565 
1 1 1   19    4   11 o   30.367   0.5659  924.223   34.351  960.519   48.709  888.312   48.450   30.961   0.7866   29.772   0.8137 1.188581 1.131746 
1 1 1   19    4   12 o   17.564   0.5736  309.344   20.140  321.326   28.538  297.453   28.428   17.904   0.7970   17.224   0.8252 0.6794224 1.147232 
1 1 1   19    4   13 o   39.824   0.6185  1591.06   49.252  1544.25   69.532  1638.19   69.774   39.235   0.8861   40.414   0.8632 -1.179058 1.237078 
1 1 1   19    4   14 o   31.338   0.5721  984.956   35.850  962.485   50.607  1007.59   50.793   30.979   0.8168   31.698   0.8012 -0.7193794 1.144161 
1 1 1   19    4   15 o   27.239   0.5598  744.251   30.495  740.173   43.170  748.314   43.083   27.164   0.7946   27.314   0.7887 -0.1496048 1.119562 
1 1 1   19    4   16 o   7.9010   0.8703   62.937   13.744   59.846   19.269   66.138   19.609   7.7025   1.2508   8.0995   1.2105 -0.3970017 1.740668 
1 1 1   19    4   17 o   29.498   0.5666  873.705   33.416  844.813   47.230  902.663   47.284   29.008   0.8141   29.988   0.7884 -0.9804554 1.133273 
1 1 1   19    4   18 o   20.198   0.5620  409.737   22.699  401.912   32.191  417.474   32.012   20.005   0.8046   20.391   0.7850 -0.3857155 1.124067 
1 1 1   19    4   19 o   36.032   0.5979  1304.53   43.075  1262.54   60.734  1347.03   61.102   35.446   0.8567   36.618   0.8343 -1.171314 1.195834 
1 1 1   19    4   20 o   28.996   0.5637  844.452   32.690  833.969   46.177  854.985   46.286   28.815   0.8013   29.177   0.7932 -0.3620892 1.127484 
1 1 1   19    4   21 o   26.466   0.5564  703.961   29.448  710.754   41.631  697.159   41.659   26.594   0.7827   26.337   0.7909 0.2569408 1.112705 
1 1 1   19    4   22 o   28.187   0.5614  798.945   31.626  832.393   44.723  765.491   44.728   28.780   0.7770   27.593   0.8105 1.186773 1.122761 
1 1 1   19    4   23 o   33.471   0.5841  1126.45   39.101  1127.25   55.349  1125.65   55.245   33.482   0.8265   33.459   0.8256 0.2346039E-01 1.168216 
1 1 1   19    4   24 o   36.874   0.6032  1369.62   44.485  1349.54   62.814  1389.83   63.010   36.602   0.8581   37.147   0.8481 -0.5453758 1.206483 
1 1 1   19    4   25 o   11.037   0.7088  124.151   15.452  145.839   21.795  102.234   21.910   12.025   0.9062   10.049   1.0901 1.975924 1.417607 
1 1 1   19    4   26 o   20.703   0.6809  425.296   26.648  410.214   32.468  456.423   46.645   20.182   0.8044   21.224   1.0989 -1.041878 1.361794 
1 1 1   19    4   27 o   15.931   0.7317  245.262   21.933  224.857   26.368  291.086   39.514   14.930   0.8831   16.932   1.1669 -2.002129 1.463330 
1 1 1   19    4   28 o   12.926   0.7895  167.793   19.370  164.143   23.780  174.990   33.390   12.747   0.9327   13.105   1.2740 -0.3576231 1.578916 
1 1 1   19    4   29 o   11.954   0.9766  147.207   23.108  123.071   32.584  171.626   32.775   10.939   1.4893   12.969   1.2636 -2.029261 1.953142 
1 1 1   19    4   30 o   22.472   0.8023  514.030   36.011  544.853   51.028  483.449   50.828   23.154   1.1019   21.790   1.1663 1.364716 1.604531 
1 1 1   19    4   31 o   6.0485   1.5800   39.353   19.323   0.0000   0.0000   39.353   19.323  ?   ?    6.0485   1.5800      ?      ? 
1 1 1   19    4   32 o   13.464   0.9436  189.185   24.834  233.221   35.045  144.769   35.196   15.107   1.1599   11.821   1.4887 3.286304 1.887211 
1 1 1   19    4   33 o   15.891   0.8905  263.121   27.788  209.432   39.616  315.117   38.987   14.225   1.3925   17.557   1.1103 -3.332405 1.780974 
1 1 1   19    4   34 o   10.715   0.8912  116.909   18.046  113.302   22.026  124.274   31.472   10.522   1.0467   10.908   1.4426 -0.3859186 1.782347 
1 1 1   19    4   35 o   6.6976   1.2704   50.237   16.650   51.438   20.094   47.605   29.738   6.8626   1.5054   6.5327   2.0467 0.3298426 2.540764 
1 1 1   19    4   36 o   4.1199   1.1249   13.140   13.108   12.190   17.821   14.261   19.347   4.0121   1.5553   4.2277   1.6256 -0.2155910 2.249746 
1 1 1   19    4   37 o   18.008   0.5816  331.375   20.929  348.502   29.720  314.527   29.476   18.478   0.8042   17.538   0.8404 0.9401245 1.163165 
1 1 1   19    4   38 o   17.181   0.5899  302.124   20.255  287.880   28.081  317.572   29.245   16.757   0.8379   17.604   0.8306 -0.8467178 1.179814 
1 1 1   19    4   39 o   5.4347   1.0313   32.231   12.761   53.170   18.197   11.971   17.900   6.9310   1.3613   3.9385   1.5495 2.992539 2.062537 
1 1 1   19    4   40 f   10.080   0.7364  107.443   14.803   97.757   20.784  117.416   21.089   9.5964   1.0829   10.563   0.9982 -0.9668522 1.472786 
1 1 1   19    4   41 o   6.3434   0.9673   45.725   12.720   21.615   17.470   72.923   18.555   4.4498   1.5729   8.2370   1.1263 -3.787189 1.934581 
1 1 1   19    4   42 o   9.3403   0.7907   95.120   14.687   98.949   20.059   90.694   21.564   9.5904   1.0458   9.0903   1.1861 0.5000162 1.581306 
1 1 1   19    4   43 o   5.2023   1.0902   32.271   12.484   22.166   16.787   44.775   18.672   4.3691   1.5421   6.0355   1.5414 -1.666395 2.180347 
1 1 1   19    5    0 o   37.663   0.7311  1441.52   51.508  1364.51   89.304  1479.91   63.052   36.884   1.2106   38.443   0.8201 -1.559364 1.462235 
1 1 1   19    5    1 o   45.876   0.7925  2116.52   68.479  2091.15  118.486  2129.25   83.913   45.648   1.2978   46.103   0.9100 -0.4554443 1.585098 
1 1 1   19    5    2 o   6.3458   1.1739   43.008   14.609   35.792   25.615   46.487   17.786   6.0087   1.9019   6.6830   1.3765 -0.6742797 2.347769 
1 1 1   19    5    3 o   50.661   0.6852  2571.79   69.424  2574.61   98.067  2568.95   98.293   50.689   0.9673   50.633   0.9706 0.5612183E-01 1.370360 
1 1 1   19    5    4 o   59.750   0.7621  3579.28   91.065  3605.48  128.659  3552.98  128.912   59.970   1.0727   59.530   1.0827 0.4395714 1.524144 
1 1 1   19    5    5 o   20.038   0.5481  402.713   21.929  425.814   30.823  379.039   31.203   20.622   0.7473   19.455   0.8019 1.167475 1.096187 
1 1 1   19    5    6 o   27.425   0.5486  753.179   30.082  731.735   42.356  775.006   42.733   27.031   0.7835   27.819   0.7680 -0.7885475 1.097137 
1 1 1   19    5    7 o   40.066   0.6135  1608.42   49.154  1627.85   69.408  1588.86   69.622   40.309   0.8609   39.822   0.8742 0.4868088 1.226934 
1 1 1   19    5    8 o   46.037   0.6565  2124.27   60.436  2165.73   85.492  2082.86   85.448   46.487   0.9195   45.587   0.9372 0.9000473 1.312964 
1 1 1   19    5    9 o   45.608   0.6546  2085.21   59.689  2028.88   84.449  2141.46   84.377   44.991   0.9385   46.225   0.9127 -1.234291 1.309121 
1 1 1   19    5   10 o   9.3340   0.7702   87.430   14.377   87.704   20.460   87.162   20.205   9.3483   1.0943   9.3197   1.0840 0.2861500E-01 1.540331 
1 1 1   19    5   11 o   15.041   0.5984  226.864   17.988  237.424   25.531  216.455   25.348   15.389   0.8295   14.693   0.8626 0.6967936 1.196742 
1 1 1   19    5   12 o   34.021   0.5827  1160.58   39.644  1146.32   56.138  1174.77   55.992   33.812   0.8302   34.230   0.8179 -0.4183426 1.165362 
1 1 1   19    5   13 o   8.2931   0.8534   69.314   14.127   73.480   19.843   65.033   20.116   8.5481   1.1607   8.0381   1.2513 0.5099850 1.706715 
1 1 1   19    5   14 o   14.167   0.6052  201.285   17.132  189.242   23.956  213.893   24.510   13.733   0.8722   14.601   0.8393 -0.8689060 1.210450 
1 1 1   19    5   15 o   22.904   0.5554  526.295   25.444  525.629   36.016  526.958   35.952   22.890   0.7867   22.919   0.7843 -0.2914429E-01 1.110898 
1 1 1   19    5   16 o   39.528   0.6182  1569.81   48.842  1507.36   68.985  1632.57   69.161   38.737   0.8904   40.320   0.8576 -1.583363 1.236303 
1 1 1   19    5   17 o   14.974   0.6000  225.331   17.960  231.618   25.264  218.909   25.536   15.186   0.8318   14.761   0.8650 0.4251022 1.200048 
1 1 1   19    5   18 o   24.414   0.5554  598.411   27.102  570.965   38.046  626.687   38.617   23.844   0.7978   24.984   0.7728 -1.139709 1.110770 
1 1 1   19    5   19 o   30.418   0.5697  929.187   34.658  929.950   49.058  928.427   48.969   30.430   0.8061   30.405   0.8053 0.2479362E-01 1.139399 
1 1 1   19    5   20 o   25.695   0.5547  663.369   28.495  683.049   40.272  643.640   40.323   26.079   0.7721   25.312   0.7965 0.7670135 1.109350 
1 1 1   19    5   21 f   11.921   0.6693  143.104   15.946  150.838   22.811  135.713   22.301   12.237   0.9320   11.605   0.9608 0.6323891 1.338609 
1 1 1   19    5   22 o   18.262   0.5710  335.922   20.807  358.648   29.223  312.555   29.633   18.894   0.7734   17.630   0.8404 1.263285 1.142076 
1 1 1   19    5   23 o   11.413   0.6758  131.325   15.419  134.805   21.743  127.804   21.869   11.566   0.9399   11.259   0.9712 0.3072491 1.351538 
1 1 1   19    5   24 o   13.605   0.6332  186.903   17.198  176.991   24.572  196.422   24.080   13.246   0.9275   13.963   0.8623 -0.7163591 1.266416 
1 1 1   19    5   25 o   9.1712   0.8666   89.851   14.570   57.003   20.709  122.045   20.502   7.3454   1.4611   10.997   0.9322 -3.651721 1.733108 
1 1 1   19    5   26 o   19.981   0.5701  402.593   22.748  425.299   32.058  379.564   32.285   20.554   0.7798   19.409   0.8317 1.145426 1.140118 
1 1 1   19    5   27 o   14.009   0.7596  197.514   20.310  194.473   25.127  203.245   34.497   13.881   0.9051   14.137   1.2201 -0.2564478 1.519128 
1 1 1   19    5   28 o   14.806   0.7243  211.275   20.611  186.295   25.280  260.801   35.596   13.580   0.9308   16.033   1.1101 -2.453372 1.448663 
1 1 1   19    5   29 o   15.574   0.8597  247.451   26.714  268.590   37.967  226.724   37.595   16.244   1.1686   14.903   1.2613 1.341197 1.719472 
1 1 1   19    5   30 o   23.664   1.1256  569.654   53.271   0.0000   0.0000  569.654   53.271  ?   ?    23.664   1.1256      ?      ? 
1 1 1   19    5   31 o   4.6517   1.6291   20.382   18.709   0.0000   0.0000   20.382   18.709  ?   ?    4.6517   1.6291      ?      ? 
1 1 1   19    5   32 o   9.5023   1.7661   97.557   32.329   0.0000   0.0000   97.557   32.329  ?   ?    9.5023   1.7661      ?      ? 
1 1 1   19    5   33 o   15.981   0.8579  262.567   27.365  243.112   38.579  282.269   38.823   15.370   1.2550   16.592   1.1699 -1.222362 1.715734 
1 1 1   19    5   34 o   4.5795   1.2558   16.326   16.065   19.939   19.587   8.9006   28.081   4.6218   1.6620   4.5371   1.8831 0.8467245E-01 2.511616 
1 1 1   19    5   35 o   9.1096   1.1181   95.493   17.776  105.185   21.511   74.624   31.566   10.113   1.0636   8.1062   1.9670 2.006862 2.236146 
1 1 1   19    5   36 o   3.2258   0.9870  -5.3547   12.527 -19.8783   17.737   9.1017   17.696   2.6336   1.2496   3.8180   1.5281 -1.184400 1.974018 
1 1 1   19    5   37 o   12.837   0.6553  169.302   16.793  183.358   24.048  155.926   23.459   13.367   0.8996   12.307   0.9531 1.059661 1.310576 
1 1 1   19    5   38 o   18.780   0.5774  361.319   21.686  358.451   30.551  364.232   30.786   18.705   0.8166   18.856   0.8164 -0.1503868 1.154720 
1 1 1   19    5   39 o   5.7210   1.1120   37.416   13.123   36.184   18.515   38.659   18.602   5.6270   1.5802   5.8150   1.5650 -0.1879950 2.224028 
1 1 1   19    5   40 o   7.1894   0.9364   57.496   13.146   52.918   18.755   61.917   18.432   6.8100   1.4229   7.5687   1.2176 -0.7587485 1.872768 
1 1 1   19    5   41 o   5.5237   1.0620   35.811   12.154   29.856   17.086   41.910   17.293   5.0492   1.5464   5.9982   1.4561 -0.9489989 2.124080 
1 1 1   19    5   42 o   3.8090   1.0731   12.230   12.459   16.872   17.104   6.9827   18.184   4.0598   1.5361   3.5583   1.4987 0.5014656 2.146131 
1 1 1   19    5   43 o   5.2283   1.1274   34.321   13.034   39.363   17.900   28.630   19.015   5.6390   1.5426   4.8176   1.6445 0.8214154 2.254726 
1 1 1   19    6    0 o   47.198   0.8109  2256.00   71.833  2169.23  124.262  2299.55   88.033   46.486   1.3366   47.910   0.9187 -1.424568 1.621873 
1 1 1   19    6    1 o   52.954   0.8585  2810.71   85.821  2820.31  148.371  2805.88  105.206   52.994   1.3999   52.914   0.9941 0.8018494E-01 1.716963 
1 1 1   19    6    2 o   52.090   0.8488  2711.40   83.547  2753.81  144.614  2690.15  102.357   52.368   1.3807   51.812   0.9878 0.5564308 1.697696 
1 1 1   19    6    3 o   25.056   0.5367  628.981   26.878  647.162   37.771  610.329   38.257   25.424   0.7428   24.688   0.7748 0.7354279 1.073364 
1 1 1   19    6    4 f   12.710   0.6211  161.826   15.776  153.627   22.175  170.228   22.448   12.383   0.8954   13.036   0.8610 -0.6528091 1.242180 
1 1 1   19    6    5 o   18.964   0.5488  360.226   20.813  364.569   29.283  355.792   29.589   19.080   0.7674   18.849   0.7849 0.2317009 1.097687 
1 1 1   19    6    6 o   35.181   0.5813  1239.89   40.887  1192.33   57.588  1288.23   58.060   34.500   0.8346   35.862   0.8095 -1.362373 1.162686 
1 1 1   19    6    7 o   46.115   0.6563  2131.56   60.513  2066.11   85.434  2197.45   85.723   45.403   0.9408   46.827   0.9153 -1.423687 1.312634 
1 1 1   19    6    8 o   23.038   0.5458  531.655   25.140  514.493   35.516  548.891   35.591   22.664   0.7835   23.411   0.7601 -0.7464828 1.091653 
1 1 1   19    6    9 o   33.092   0.5744  1097.30   38.010  1075.18   53.783  1119.37   53.726   32.758   0.8209   33.426   0.8036 -0.6678123 1.148793 
1 1 1   19    6   10 o   11.630   0.6674  136.253   15.362  112.559   21.509  160.924   21.948   10.591   1.0155   12.669   0.8662 -2.078613 1.334710 
1 1 1   19    6   11 o   28.378   0.5584  807.770   31.664  766.304   44.763  849.299   44.797   27.647   0.8095   29.110   0.7694 -1.462252 1.116865 
1 1 1   19    6   12 o   18.992   0.5629  361.656   21.371  346.049   30.098  377.525   30.349   18.578   0.8101   19.406   0.7820 -0.8282642 1.125899 
1 1 1   19    6   13 o   21.253   0.5547  452.874   23.568  437.305   33.169  468.749   33.495   20.883   0.7942   21.622   0.7745 -0.7392235 1.109334 
1 1 1   19    6   14 o   4.7260   0.9933   17.762   12.562   42.154   17.441  -8.5326   18.108   6.3394   1.4118   3.1126   1.3977 3.226765 1.986631 
1 1 1   19    6   15 o   21.672   0.5528  471.390   23.952  481.258   33.739  461.364   34.010   21.902   0.7702   21.442   0.7930 0.4595528 1.105513 
1 1 1   19    6   16 o   20.822   0.5553  435.372   23.089  404.744   32.483  466.646   32.824   20.079   0.8089   21.565   0.7611 -1.485668 1.110636 
1 1 1   19    6   17 o   22.066   0.5535  488.804   24.426  485.655   34.226  492.074   34.869   21.994   0.7781   22.138   0.7875 -0.1438122 1.107078 
1 1 1   19    6   18 o   20.367   0.5578  416.380   22.706  397.083   31.810  436.425   32.421   19.884   0.7999   20.849   0.7775 -0.9642410 1.115510 
1 1 1   19    6   19 o   12.882   0.6473  167.774   16.560  146.101   23.543  188.997   23.297   12.049   0.9770   13.714   0.8494 -1.665754 1.294574 
1 1 1   19    6   20 o   36.021   0.5971  1304.72   42.998  1257.79   60.593  1352.33   61.025   35.365   0.8567   36.676   0.8320 -1.310875 1.194164 
1 1 1   19    6   21 o   17.872   0.5702  321.885   20.310  353.108   28.730  290.693   28.716   18.745   0.7663   16.999   0.8447 1.746151 1.140483 
1 1 1   19    6   22 o   9.6011   0.8257   97.812   14.511  133.896   20.479   61.423   20.565   11.536   0.8876   7.6660   1.3926 3.870195 1.651432 
1 1 1   19    6   23 o   23.882   0.5551  574.131   26.486  543.596   37.482  604.581   37.430   23.244   0.8063   24.521   0.7632 -1.276966 1.110230 
1 1 1   19    6   24 o   13.680   0.6211  188.699   16.983  194.985   23.936  182.326   24.101   13.911   0.8603   13.448   0.8961 0.4634218 1.242213 
1 1 1   19    6   25 o   18.494   0.5714  344.461   21.127  357.001   29.981  332.092   29.777   18.830   0.7961   18.158   0.8200 0.6725502 1.142838 
1 1 1   19    6   26 o   13.412   0.6327  181.955   16.913  198.707   23.860  165.038   23.977   14.040   0.8497   12.785   0.9377 1.255723 1.265456 
1 1 1   19    6   27 o   9.5914   0.9062   87.452   16.732   71.354   20.540  119.197   28.845   8.3751   1.2263   10.808   1.3344 -2.432608 1.812316 
1 1 1   19    6   28 o   11.663   0.8355  130.195   18.502  114.413   22.348  164.579   32.987   10.626   1.0516   12.700   1.2987 -2.074407 1.671077 
1 1 1   19    6   29 o   13.666   0.8970  190.783   24.508  185.697   34.730  195.827   34.588   13.480   1.2882   13.852   1.2485 -0.3718433 1.793991 
1 1 1   19    6   30 o   12.828   0.9301  166.558   23.862   0.0000   0.0000  166.558   23.862  ?   ?    12.828   0.9301      ?      ? 
1 1 1   19    6   31 o   8.9714   1.1603   82.184   20.820   0.0000   0.0000   82.184   20.820  ?   ?    8.9714   1.1603      ?      ? 
1 1 1   19    6   32 o   12.575   0.9892  160.783   24.878   0.0000   0.0000  160.783   24.878  ?   ?    12.575   0.9892      ?      ? 
1 1 1   19    6   33 o   6.3875   1.2740   39.181   16.109   29.135   19.242   62.723   29.456   5.2614   1.6461   7.5137   1.9450 -2.252259 2.548039 
1 1 1   19    6   34 f   11.988   0.8629  152.207   19.267  159.419   23.691  138.117   33.114   12.497   0.9478   11.480   1.4423 1.017476 1.725897 
1 1 1   19    6   35 o   6.2446   1.2808   43.783   16.478   45.960   20.102   39.325   28.769   6.4566   1.5715   6.0326   2.0229 0.4239640 2.561614 
1 1 1   19    6   36 o   8.3077   0.8746   72.299   14.504   76.861   20.432   67.665   20.592   8.5859   1.1898   8.0295   1.2823 0.5564432 1.749283 
1 1 1   19    6   37 o   8.9795   0.8227   84.773   14.595   69.986   20.589   99.709   20.692   8.1529   1.2627   9.8060   1.0551 -1.653103 1.645453 
1 1 1   19    6   38 o   10.908   0.7130  123.694   15.508  125.571   21.240  121.551   22.697   11.014   0.9643   10.801   1.0506 0.2120972 1.426068 
1 1 1   19    6   39 o   7.4900   0.9386   61.320   13.719   55.387   19.260   67.430   19.547   7.0325   1.4183   7.9476   1.2298 -0.9151816 1.877193 
1 1 1   19    6   40 o   6.7195   0.9947   53.265   13.332   74.443   18.471   30.232   19.263   8.3454   1.1066   5.0936   1.6532 3.251857 1.989402 
1 1 1   19    6   41 f   6.3541   1.0341   47.096   12.871   46.199   18.159   48.001   18.247   6.2873   1.4703   6.4209   1.4546 -0.1336474 2.068298 
1 1 1   19    6   42 o   9.4129   0.7793   97.208   14.539  106.904   20.111   86.591   21.044   9.9713   1.0084   8.8546   1.1883 1.116721 1.558559 
1 1 1   19    6   43 o   3.3479   0.9977   5.3354   11.846   12.706   15.711  -4.3739   18.032   3.6810   1.4506   3.0149   1.3702 0.6661620 1.995387 
1 1 1   19    7    0 o   16.417   0.6826  273.757   20.818  259.933   36.595  280.371   25.314   16.100   1.1365   16.734   0.7564 -0.6341534 1.365186 
1 1 1   19    7    1 o   29.291   0.6660  861.861   36.770  853.099   63.556  866.269   45.081   29.169   1.0894   29.413   0.7663 -0.2438278 1.331962 
1 1 1   19    7    2 o   22.558   0.6675  523.558   27.988  471.624   48.428  549.604   34.295   21.686   1.1165   23.429   0.7319 -1.743093 1.335037 
1 1 1   19    7    3 o   26.430   0.5357  699.960   28.297  729.081   39.915  670.537   40.123   26.984   0.7396   25.877   0.7753 1.107691 1.071473 
1 1 1   19    7    4 o   47.707   0.6616  2280.82   63.119  2233.62   89.092  2328.39   89.437   47.210   0.9436   48.203   0.9277 -0.9928093 1.323247 
1 1 1   19    7    5 o   10.521   0.6915  111.190   14.488   98.765   20.386  123.870   20.594   9.9249   1.0270   11.118   0.9262 -1.192777 1.382967 
1 1 1   19    7    6 o   45.905   0.6534  2112.11   59.968  2052.67   84.697  2171.87   84.920   45.255   0.9358   46.554   0.9121 -1.298107 1.306719 
1 1 1   19    7    7 o   58.035   0.7535  3378.08   87.463  3369.82  123.538  3386.38  123.846   57.964   1.0656   58.107   1.0657 -0.1422920 1.507072 
1 1 1   19    7    8 o   11.794   0.6745  139.529   15.895  132.758   22.485  146.295   22.474   11.507   0.9770   12.080   0.9302 -0.5739393 1.349030 
1 1 1   19    7    9 o   5.9285   1.0402   36.636   12.762   51.990   18.186   21.742   17.912   7.0753   1.3341   4.7817   1.5962 2.293651 2.080345 
1 1 1   19    7   10 o   23.090   0.5507  534.303   25.424  515.699   35.745  553.351   36.169   22.682   0.7879   23.497   0.7696 -0.8147163 1.101462 
1 1 1   19    7   11 o   8.4221   0.8229   71.409   13.807   63.644   19.376   79.418   19.678   7.9543   1.2180   8.8900   1.1068 -0.9357176 1.645710 
1 1 1   19    7   12 o   14.249   0.6038  203.646   17.199  211.250   24.446  196.192   24.203   14.513   0.8422   13.985   0.8653 0.5279570 1.207539 
1 1 1   19    7   13 o   32.331   0.5726  1048.51   37.022  1035.48   52.375  1061.53   52.338   32.129   0.8151   32.532   0.8044 -0.4030418 1.145172 
1 1 1   19    7   14 o   12.191   0.6484  149.595   15.759  136.030   22.302  163.121   22.270   11.635   0.9584   12.746   0.8736 -1.111218 1.296792 
1 1 1   19    7   15 f   22.371   0.5518  502.372   24.678  487.089   34.925  517.609   34.873   22.030   0.7927   22.712   0.7677 -0.6822414 1.103502 
1 1 1   19    7   16 o   14.821   0.5972  220.630   17.690  210.293   24.869  231.218   25.168   14.468   0.8594   15.173   0.8294 -0.7051420 1.194337 
1 1 1   19    7   17 o   18.017   0.5685  326.255   20.460  345.917   28.968  306.686   28.900   18.561   0.7804   17.472   0.8270 1.088562 1.137074 
1 1 1   19    7   18 o   17.632   0.5660  312.200   19.959  313.795   28.116  310.579   28.337   17.678   0.7952   17.586   0.8057 0.9178734E-01 1.132052 
1 1 1   19    7   19 o   34.079   0.5864  1167.33   39.936  1107.05   56.215  1228.75   56.744   33.187   0.8469   34.971   0.8113 -1.784054 1.172813 
1 1 1   19    7   20 o   9.0771   0.7825   83.271   14.193   84.548   19.752   81.907   20.408   9.1514   1.0792   9.0029   1.1334 0.1484356 1.564996 
1 1 1   19    7   21 o   19.418   0.5582  378.948   21.675  372.872   30.567  385.093   30.739   19.261   0.7935   19.575   0.7852 -0.3141441 1.116303 
1 1 1   19    7   22 o   4.5170   1.0813   19.039   11.907   25.235   16.416   12.161   17.296   4.9654   1.5149   4.0686   1.5435 0.8968282 2.162697 
1 1 1   19    7   23 o   23.140   0.5516  538.739   25.523  526.349   35.995  551.267   36.196   22.871   0.7869   23.409   0.7731 -0.5376396 1.103140 
1 1 1   19    7   24 o   26.007   0.5566  680.848   28.943  697.122   40.877  664.487   40.986   26.321   0.7765   25.693   0.7976 0.6278839 1.113163 
1 1 1   19    7   25 o   9.4583   0.7715   90.664   14.587   88.241   20.743   93.035   20.518   9.3309   1.1115   9.5857   1.0702 -0.2547827 1.543024 
1 1 1   19    7   26 o   20.028   0.5683  404.006   22.762  393.746   32.051  414.446   32.331   19.770   0.8106   20.286   0.7969 -0.5155010 1.136681 
1 1 1   19    7   27 o   10.867   0.8526  116.425   17.864  107.208   22.113  133.740   30.310   10.285   1.0750   11.449   1.3237 -1.163342 1.705256 
1 1 1   19    7   28 o   13.637   0.7829  183.721   20.230  173.622   24.619  204.714   35.496   13.104   0.9394   14.169   1.2526 -1.064713 1.565712 
1 1 1   19    7   29 o   5.0725   1.3569   20.535   18.890   22.545   26.272   18.384   27.182   5.1557   1.9134   4.9892   1.9245 0.1665277 2.713822 
1 1 1   19    7   30 o   21.958   0.7950  486.673   34.911   0.0000   0.0000  486.673   34.911  ?   ?    21.958   0.7950      ?      ? 
1 1 1   19    7   31 f   8.7423   1.1756   78.113   20.555   0.0000   0.0000   78.113   20.555  ?   ?    8.7423   1.1756      ?      ? 
1 1 1   19    7   32 o   17.693   0.8273  316.837   29.274   0.0000   0.0000  316.837   29.274  ?   ?    17.693   0.8273      ?      ? 
1 1 1   19    7   33 o   13.847   0.8068  195.224   20.896  192.402   25.342  201.216   36.935   13.754   0.9213   13.941   1.3247 -0.1869211 1.613561 
1 1 1   19    7   34 o   15.556   0.7588  246.143   22.146  241.455   26.907  255.988   38.993   15.399   0.8737   15.713   1.2408 -0.3140268 1.517510 
1 1 1   19    7   35 o   6.7717   1.1996   53.409   16.008   60.166   19.775   40.562   27.265   7.4698   1.3743   6.0736   1.9664 1.396194 2.399106 
1 1 1   19    7   36 o   3.1523   0.9790  -3.7333   12.127 -10.9960   17.322   3.2489   16.984   2.8657   1.3176   3.4389   1.4484 -0.5732172 1.958042 
1 1 1   19    7   37 o   4.0123   1.0533   9.8032   12.678   26.798   17.908  -7.2746   17.952   4.9703   1.5920   3.0542   1.3797 1.916089 2.106671 
1 1 1   19    7   38 o   5.9470   1.0618   40.593   13.426   57.764   18.592   21.878   19.409   7.2590   1.3296   4.6350   1.6558 2.623985 2.123541 
1 1 1   19    7   39 o   16.624   0.5922  285.633   19.675  289.558   27.448  281.484   28.218   16.753   0.8192   16.495   0.8554 0.2580853 1.184388 
1 1 1   19    7   40 o   2.8509   0.8965 -10.1248   11.289 -27.9062   15.963   7.6628   15.966   2.2001   1.0774   3.5017   1.4331 -1.301567 1.792965 
1 1 1   19    7   41 o   4.7355   1.0933   23.750   13.292   6.3735   18.726   41.393   18.869   3.5952   1.5179   5.8758   1.5740 -2.280581 2.186689 
1 1 1   19    7   42 o   6.3070   1.0617   48.752   13.249   54.699   17.810   41.383   19.826   6.8577   1.3466   5.7564   1.6417 1.101310 2.123357 
1 1 1   19    7   43 o   3.8083   1.1249   11.586   14.184   8.0914   22.887   13.765   18.072   3.7858   1.6397   3.8308   1.5404 -0.4501891E-01 2.249767 
1 1 1   19    8    0 o   32.710   0.6890  1080.70   42.412  1047.29   73.137  1097.62   52.059   32.314   1.1317   33.107   0.7862 -0.7928658 1.377983 
1 1 1   19    8    1 o   55.714   0.9060  3159.86   94.581  2988.39  163.376  3246.30  115.995   54.521   1.4983   56.906   1.0192 -2.384987 1.812059 
1 1 1   19    8    2 o   28.358   0.6656  809.942   35.617  793.579   61.267  818.294   43.773   28.130   1.0890   28.585   0.7657 -0.4555111 1.331226 
1 1 1   19    8    3 o   51.057   0.6876  2613.14   70.214  2638.89   99.151  2587.25   99.445   51.310   0.9662   50.804   0.9787 0.5060349 1.375289 
1 1 1   19    8    4 o   54.505   0.7172  2978.89   78.171  2908.84  110.483  3049.11  110.618   53.861   1.0256   55.148   1.0029 -1.286648 1.434485 
1 1 1   19    8    5 o   58.487   0.7545  3430.76   88.250  3381.89  124.628  3479.91  124.981   58.068   1.0731   58.906   1.0609 -0.8375092 1.508976 
1 1 1   19    8    6 o   43.072   0.6314  1859.15   54.386  1869.11   76.805  1849.14   77.023   43.188   0.8892   42.956   0.8965 0.2320251 1.262710 
1 1 1   19    8    7 f   21.758   0.5422  474.190   23.593  468.660   33.258  479.790   33.472   21.630   0.7688   21.886   0.7647 -0.2555389 1.084356 
1 1 1   19    8    8 o   34.431   0.5811  1188.14   40.014  1166.02   56.436  1210.51   56.741   34.108   0.8273   34.754   0.8163 -0.6456375 1.162260 
1 1 1   19    8    9 o   48.385   0.6759  2349.22   65.404  2334.05   92.565  2364.34   92.427   48.228   0.9597   48.541   0.9520 -0.3131866 1.351781 
1 1 1   19    8   10 o   3.8607   1.0621   9.0993   11.832   11.972   16.855   6.3085   16.613   4.0441   1.5262   3.6773   1.4775 0.3667996 2.124221 
1 1 1   19    8   11 o   35.948   0.5903  1296.14   42.433  1282.70   60.210  1309.40   59.810   35.762   0.8418   36.134   0.8276 -0.3720970 1.180515 
1 1 1   19    8   12 o   29.429   0.5585  868.573   32.867  886.120   46.582  851.177   46.380   29.726   0.7835   29.133   0.7960 0.5932961 1.116935 
1 1 1   19    8   13 o   32.040   0.5728  1030.58   36.656  1095.70   52.009  966.314   51.671   33.049   0.7868   31.031   0.8326 2.018408 1.145556 
1 1 1   19    8   14 o   29.592   0.5651  878.889   33.437  854.250   47.145  903.828   47.430   29.174   0.8080   30.011   0.7902 -0.8370247 1.130175 
1 1 1   19    8   15 f   11.149   0.7009  124.919   15.615  117.978   21.758  132.291   22.424   10.829   1.0047   11.469   0.9776 -0.6399269 1.401821 
1 1 1   19    8   16 o   27.985   0.5563  786.366   31.132  773.436   43.905  799.441   44.152   27.753   0.7910   28.217   0.7823 -0.4639759 1.112528 
1 1 1   19    8   17 o   11.355   0.6740  129.718   15.300  135.092   21.748  124.452   21.529   11.589   0.9383   11.121   0.9679 0.4678030 1.348053 
1 1 1   19    8   18 o   13.111   0.6279  172.661   16.454  164.782   22.931  181.025   23.624   12.802   0.8956   13.419   0.8802 -0.6173697 1.255743 
1 1 1   19    8   19 o   13.450   0.6193  182.382   16.610  197.799   23.432  166.809   23.550   14.026   0.8353   12.874   0.9146 1.152430 1.238649 
1 1 1   19    8   20 o   38.925   0.6144  1524.77   47.829  1517.60   67.466  1532.02   67.816   38.833   0.8687   39.017   0.8691 -0.1838570 1.228755 
1 1 1   19    8   21 o   29.532   0.5646  876.466   33.349  878.248   47.086  874.672   47.240   29.563   0.7964   29.502   0.8006 0.6100655E-01 1.129245 
1 1 1   19    8   22 o   3.4089   1.0162   1.1772   11.879   4.5356   17.152  -1.9190   16.469   3.6047   1.4815   3.2132   1.3913 0.3914263 2.032390 
1 1 1   19    8   23 o   6.7294   0.9874   49.352   13.237   71.747   18.390   25.278   19.067   8.4197   1.0921   5.0391   1.6452 3.380550 1.974706 
1 1 1   19    8   24 o   28.755   0.5634  832.531   32.397  841.024   45.711  823.958   45.922   28.904   0.7907   28.607   0.8026 0.2976475 1.126714 
1 1 1   19    8   25 o   20.173   0.5695  409.829   22.973  407.569   32.166  412.182   32.821   20.118   0.7994   20.229   0.8112 -0.1114273 1.138961 
1 1 1   19    8   26 o   22.695   0.5617  518.726   25.494  532.491   36.249  505.255   35.861   22.995   0.7882   22.396   0.8006 0.5982857 1.123493 
1 1 1   19    8   27 o   37.375   0.8612  1409.19   64.376  1409.19   64.376   0.0000   0.0000   37.375   0.8612  ?   ?       ?      ? 
1 1 1   19    8   28 o   8.1114   1.0803   68.461   16.413   67.168   20.378   70.849   27.693   8.1124   1.2560   8.1104   1.7580 0.2023697E-02 2.160540 
1 1 1   19    8   29 o   13.509   0.7581  173.264   19.767  139.711   24.391  237.471   33.741   11.734   1.0393   15.284   1.1038 -3.549860 1.516112 
1 1 1   19    8   30 o   2.8674   1.3189 -12.3035   17.380   0.0000   0.0000 -12.3035   17.380  ?   ?    2.8674   1.3189      ?      ? 
1 1 1   19    8   31 o   5.8814   1.5811   37.248   18.999   0.0000   0.0000   37.248   18.999  ?   ?    5.8814   1.5811      ?      ? 
1 1 1   19    8   32 o   7.3844   1.4368   58.324   20.457   0.0000   0.0000   58.324   20.457  ?   ?    7.3844   1.4368      ?      ? 
1 1 1   19    8   33 o   21.494   0.7028  469.850   28.386  465.947   34.618  477.861   49.594   21.435   0.8075   21.553   1.1505 -0.1180191 1.405627 
1 1 1   19    8   34 o   8.7758   1.0608   82.831   17.022   83.595   20.877   81.316   29.399   8.9943   1.1606   8.5574   1.7759 0.4368954 2.121531 
1 1 1   19    8   35 o   4.0526   1.0151   6.3756   14.156   31.801   17.277 -45.5733   24.696   5.3866   1.5313   2.7186   1.3331 2.667976 2.030301 
1 1 1   19    8   36 o   8.9085   0.8275   83.150   14.644   93.758   20.704   72.530   20.716   9.5044   1.0892   8.3127   1.2461 1.191679 1.655003 
1 1 1   19    8   37 o   13.047   0.6795  176.430   17.633  169.229   26.010  182.553   23.986   12.775   1.0180   13.320   0.9004 -0.5451717 1.359043 
1 1 1   19    8   38 o   7.7757   0.9449   65.353   14.335   73.701   21.041   58.122   19.582   8.3149   1.2652   7.2365   1.4037 1.078445 1.889734 
1 1 1   19    8   39 o   2.7333   0.9168 -18.7439   13.412 -32.1562   22.296 -11.1376   16.790   2.7089   1.3147   2.7577   1.2783 -0.4874516E-01 1.833681 
1 1 1   19    8   40 o   3.7988   1.1351   7.1192   13.893   10.107   24.934   5.7743   16.731   4.1485   1.7516   3.4490   1.4443 0.6995251 2.270239 
1 1 1   19    8   41 o   5.9873   1.1994   40.567   15.243   65.278   24.896   25.747   19.280   7.2604   1.7377   4.7142   1.6536 2.546175 2.398714 
1 1 1   19    8   42 o   6.9397   1.1807   60.869   15.910   57.755   25.911   62.753   20.158   6.6020   1.8747   7.2774   1.4360 -0.6754208 2.361480 
1 1 1   19    8   43 o   4.6741   1.1183   26.706   14.761  -0.6245   24.149   43.007   18.650   3.5263   1.5959   5.8219   1.5671 -2.295544 2.236649 
1 1 1   19    9    0 o   44.666   0.7890  2028.08   66.095  1922.77  114.051  2081.32   81.103   43.756   1.3033   45.576   0.8897 -1.820004 1.578012 
1 1 1   19    9    1 o   35.251   0.7007  1247.22   46.633  1241.20   80.444  1250.27   57.230   35.172   1.1436   35.330   0.8099 -0.1573830 1.401344 
1 1 1   19    9    2 o   7.4605   1.0577   59.618   14.492   49.833   25.179   64.465   17.722   6.9045   1.8036   8.0165   1.1053 -1.111937 2.115371 
1 1 1   19    9    3 o   51.763   0.6923  2685.97   71.667  2672.17  101.079  2699.92  101.629   51.629   0.9789   51.897   0.9792 -0.2672768 1.384541 
1 1 1   19    9    4 o   22.911   0.5307  525.710   24.284  490.132   34.067  562.462   34.625   22.122   0.7700   23.700   0.7305 -1.577976 1.061373 
1 1 1   19    9    5 o   5.7232   1.0015   33.653   12.156   52.462   17.470   15.998   16.926   7.1211   1.2734   4.3253   1.5461 2.795759 2.002989 
1 1 1   19    9    6 o   18.040   0.5481  326.133   19.761  311.898   27.897  340.466   27.994   17.644   0.7906   18.435   0.7593 -0.7917061 1.096117 
1 1 1   19    9    7 o   19.615   0.5499  385.549   21.571  379.577   30.456  391.561   30.556   19.462   0.7824   19.767   0.7729 -0.3053493 1.099813 
1 1 1   19    9    8 o   31.451   0.5671  991.797   35.648  1036.08   50.583  948.102   50.247   32.150   0.7867   30.752   0.8170 1.398092 1.134153 
1 1 1   19    9    9 o   9.6857   0.7392   94.393   14.237   81.866   19.933  107.438   20.342   9.0261   1.1042   10.345   0.9831 -1.319251 1.478458 
1 1 1   19    9   10 o   25.512   0.5463  652.511   27.874  658.316   39.367  646.674   39.474   25.626   0.7681   25.398   0.7771 0.2283573 1.092661 
1 1 1   19    9   11 f   14.968   0.5928  224.740   17.746  225.706   25.189  223.789   25.004   15.000   0.8397   14.936   0.8371 0.6371307E-01 1.185614 
1 1 1   19    9   12 o   36.942   0.5973  1369.71   44.127  1349.92   62.496  1389.38   62.314   36.674   0.8520   37.209   0.8374 -0.5344963 1.194632 
1 1 1   19    9   13 o   13.036   0.6251  170.894   16.276  164.863   23.352  176.592   22.698   12.810   0.9115   13.262   0.8558 -0.4514551 1.250238 
1 1 1   19    9   14 o   17.743   0.5588  316.008   19.825  309.717   28.043  322.294   28.030   17.565   0.7982   17.920   0.7821 -0.3544559 1.117529 
1 1 1   19    9   15 o   47.861   0.6753  2304.53   64.617  2234.70   91.283  2374.67   91.482   47.130   0.9684   48.592   0.9413 -1.461575 1.350536 
1 1 1   19    9   16 o   28.725   0.5625  828.628   32.313  833.934   45.733  823.338   45.660   28.817   0.7935   28.633   0.7973 0.1842442 1.124915 
1 1 1   19    9   17 o   24.625   0.5515  608.806   27.160  600.339   38.285  617.385   38.535   24.452   0.7828   24.798   0.7770 -0.3454742 1.102975 
1 1 1   19    9   18 o   12.122   0.6560  147.870   15.889  139.623   22.319  156.346   22.626   11.777   0.9475   12.466   0.9075 -0.6887159 1.312000 
1 1 1   19    9   19 f   15.044   0.5933  227.506   17.832  213.010   24.892  242.790   25.559   14.551   0.8553   15.538   0.8225 -0.9873877 1.186619 
1 1 1   19    9   20 o   36.518   0.5992  1341.20   43.764  1343.65   61.913  1338.76   61.870   36.551   0.8469   36.484   0.8479 0.6682587E-01 1.198422 
1 1 1   19    9   21 o   14.550   0.5977  212.962   17.392  209.430   24.555  216.518   24.636   14.429   0.8509   14.672   0.8396 -0.2432938 1.195371 
1 1 1   19    9   22 o   22.978   0.5508  531.204   25.307  519.081   35.679  543.479   35.901   22.713   0.7854   23.243   0.7723 -0.5300121 1.101507 
1 1 1   19    9   23 o   21.305   0.5554  456.991   23.654  440.373   33.506  473.501   33.397   20.916   0.8010   21.694   0.7697 -0.7779083 1.110881 
1 1 1   19    9   24 o   3.4034   1.0136  -0.6313   12.202  -9.9831   17.128   9.0049   17.386   2.9371   1.3351   3.8696   1.5256 -0.9325037 2.027275 
1 1 1   19    9   25 o   34.638   0.5923  1209.17   41.028  1208.68   57.743  1209.67   58.306   34.632   0.8337   34.644   0.8415 -0.1168823E-01 1.184545 
1 1 1   19    9   26 f   17.421   0.7316  317.170   23.858  338.854   29.612  277.051   40.278   18.339   0.8074   16.503   1.2203 1.835737 1.463215 
1 1 1   19    9   27 o   28.692   0.7008  837.872   37.931  847.692   46.650  818.712   65.162   29.000   0.8043   28.384   1.1479 0.6159382 1.401600 
1 1 1   19    9   28 o   17.460   0.7109  300.804   23.579  284.193   28.769  334.789   41.151   16.776   0.8574   18.143   1.1341 -1.366674 1.421731 
1 1 1   19    9   29 o   24.865   0.6868  626.427   32.289  625.880   39.678  627.499   55.561   24.904   0.7966   24.827   1.1190 0.7717133E-01 1.373574 
1 1 1   19    9   30 o   5.8843   1.6069   37.210   19.444   0.0000   0.0000   37.210   19.444  ?   ?    5.8843   1.6069      ?      ? 
1 1 1   19    9   31 o   16.348   0.8561  270.617   27.990   0.0000   0.0000  270.617   27.990  ?   ?    16.348   0.8561      ?      ? 
1 1 1   19    9   32 o   28.710   0.8100  834.665   46.510   0.0000   0.0000  834.665   46.510  ?   ?    28.710   0.8100      ?      ? 
1 1 1   19    9   33 o   4.7998   1.2612   20.467   15.206   21.348   18.020   18.286   28.342   4.6448   1.6003   4.9548   1.9496 -0.3099322 2.522320 
1 1 1   19    9   34 o   4.4029   1.1631   15.692   14.857   26.743   18.277  -5.8360   25.509   5.0253   1.6082   3.7805   1.6808 1.244780 2.326289 
1 1 1   19    9   35 o   7.8912   1.1477   68.027   16.627   67.602   20.060   68.960   29.721   8.0372   1.2479   7.7452   1.9266 0.2920475 2.295474 
1 1 1   19    9   36 o   3.0238   0.9916 -12.5143   13.354 -13.9493   23.533 -11.8328   16.218   3.3284   1.5323   2.7192   1.2590 0.6092608 1.983193 
1 1 1   19    9   37 o   2.9941   0.9860 -15.6210   13.480  -6.8106   23.020 -20.2189   16.630   3.4958   1.5723   2.4924   1.1903 1.003440 1.972044 
1 1 1   19    9   38 o   6.0181   1.1039   46.274   15.253   10.390   27.790   61.744   18.247   4.4126   1.8553   7.6237   1.1967 -3.211031 2.207807 
1 1 1   19    9   39 o   2.8535   0.9339 -11.8659   12.839 -32.2846   22.466  -1.9628   15.646   2.7108   1.3165   2.9963   1.3250 -0.2854407 1.867842 
1 1 1   19    9   40 o   5.4822   0.9690   17.602   13.552   79.379   23.705 -12.3940   16.518   8.2959   1.4832   2.6686   1.2473 5.627330 1.937937 
1 1 1   19    9   41 o   3.5372   1.0530   5.7702   12.864  -0.7677   17.726   13.044   18.698   3.1743   1.4067   3.9001   1.5673 -0.7258041 2.106010 
1 1 1   19    9   42 o   2.3208   0.7944 -21.2630   11.290 -19.0203   15.147 -24.0657   16.933   2.2966   1.1070   2.3451   1.1398 -0.4849744E-01 1.588881 
1 1 1   19   10    0 o   30.578   0.6718  944.531   38.656  915.212   66.667  959.382   47.447   30.205   1.1036   30.950   0.7665 -0.7453804 1.343652 
1 1 1   19   10    1 o   10.932   0.8129  124.515   16.497  106.889   28.191  133.694   20.344   10.314   1.3667   11.551   0.8806 -1.237276 1.625832 
1 1 1   19   10    2 o   19.509   0.6653  392.205   24.256  350.177   41.427  414.129   29.922   18.683   1.1087   20.336   0.7357 -1.653023 1.330608 
1 1 1   19   10    3 o   9.0752   0.7372   82.449   13.367   78.493   18.440   86.829   19.405   8.8462   1.0423   9.3041   1.0428 -0.4579086 1.474381 
1 1 1   19   10    4 o   13.568   0.5862  184.925   15.865  196.764   22.195  172.555   22.687   14.014   0.7919   13.121   0.8645 0.8927689 1.172384 
1 1 1   19   10    5 o   42.693   0.6243  1827.46   53.308  1822.07   75.385  1832.84   75.392   42.630   0.8842   42.756   0.8817 -0.1261444 1.248645 
1 1 1   19   10    6 o   27.512   0.5428  758.589   29.864  765.217   42.262  751.978   42.206   27.633   0.7647   27.392   0.7704 0.2405281 1.085504 
1 1 1   19   10    7 o   24.974   0.5431  625.669   27.090  587.427   38.276  664.052   38.346   24.207   0.7906   25.741   0.7448 -1.533962 1.086181 
1 1 1   19   10    8 o   5.8741   1.0347   36.503   12.808   18.727   18.428   53.114   17.814   4.5922   1.6162   7.1561   1.2922 -2.563895 2.069306 
1 1 1   19   10    9 o   17.716   0.5553  315.100   19.633  339.641   27.797  290.668   27.735   18.407   0.7551   17.025   0.8146 1.382065 1.110677 
1 1 1   19   10   10 f   19.909   0.5438  397.603   21.643  383.994   30.648  411.141   30.569   19.568   0.7831   20.250   0.7548 -0.6819134 1.087643 
1 1 1   19   10   11 o   8.6882   0.7873   76.182   13.608   85.451   19.300   67.018   19.191   9.2184   1.0468   8.1579   1.1762 1.060522 1.574586 
1 1 1   19   10   12 o   19.790   0.5478  392.969   21.684  392.469   30.566  393.475   30.765   19.778   0.7727   19.803   0.7768 -0.2500343E-01 1.095673 
1 1 1   19   10   13 o   16.861   0.5650  285.361   19.053  282.326   26.851  288.439   27.039   16.771   0.8005   16.951   0.7975 -0.1808376 1.130007 
1 1 1   19   10   14 o   19.686   0.5534  389.082   21.789  385.353   30.855  392.792   30.774   19.592   0.7874   19.781   0.7779 -0.1891193 1.106882 
1 1 1   19   10   15 o   26.322   0.5498  695.670   28.946  695.456   41.043  695.882   40.829   26.318   0.7798   26.326   0.7754 -0.8649826E-02 1.099699 
1 1 1   19   10   16 o   6.6869   0.9829   46.837   12.714   43.690   17.630   50.246   18.351   6.4460   1.4070   6.9279   1.3729 -0.4818826 1.965881 
1 1 1   19   10   17 o   16.837   0.5670  284.953   19.081  291.674   26.751  277.991   27.224   17.041   0.7849   16.634   0.8184 0.4076633 1.133913 
1 1 1   19   10   18 o   18.943   0.5622  360.522   21.288  344.811   29.788  376.920   30.434   18.521   0.8042   19.366   0.7857 -0.8454247 1.124317 
1 1 1   19   10   19 o   14.774   0.6015  219.110   17.692  191.431   24.431  249.634   25.656   13.791   0.8857   15.756   0.8141 -1.965494 1.203062 
1 1 1   19   10   20 o   13.866   0.6174  193.709   17.053  172.515   23.947  215.512   24.289   13.092   0.9146   14.641   0.8295 -1.549264 1.234732 
1 1 1   19   10   21 o   24.585   0.5549  608.370   27.261  635.527   38.491  581.038   38.615   25.139   0.7655   24.031   0.8035 1.108646 1.109778 
1 1 1   19   10   22 o   8.2604   0.8278   69.321   13.647   72.080   18.946   66.346   19.673   8.4361   1.1229   8.0847   1.2167 0.3514252 1.655673 
1 1 1   19   10   23 o   5.1458   1.1234   27.054   13.045   34.559   17.993   18.738   18.940   5.7098   1.5402   4.5818   1.6357 1.128063 2.246736 
1 1 1   19   10   24 o   23.566   0.5551  559.308   26.155  567.986   36.727  550.380   37.255   23.754   0.7731   23.378   0.7968 0.3758240 1.110174 
1 1 1   19   10   25 o   13.403   0.6443  181.454   17.261  187.299   24.278  175.479   24.545   13.624   0.8910   13.182   0.9310 0.4423265 1.288646 
1 1 1   19   10   26 o   24.563   0.6680  592.868   31.134  559.095   37.922  662.711   54.534   23.555   0.8050   25.572   1.0663 -2.016706 1.336028 
1 1 1   19   10   27 o   24.318   0.6854  602.107   31.346  609.128   38.432  588.154   54.177   24.583   0.7817   24.054   1.1262 0.5288792 1.370864 
1 1 1   19   10   28 o   10.118   0.8989   98.289   17.278   85.889   20.875  125.260   30.786   9.1878   1.1360   11.048   1.3933 -1.860087 1.797751 
1 1 1   19   10   29 o   10.384   1.0534  111.838   21.795  105.939   31.632  117.170   30.073   10.105   1.5652   10.663   1.4101 -0.5585470 2.106723 
1 1 1   19   10   30 o   8.7016   1.1633   77.384   20.246   0.0000   0.0000   77.384   20.246  ?   ?    8.7016   1.1633      ?      ? 
1 1 1   19   10   31 o   12.508   0.9508  158.986   23.783   0.0000   0.0000  158.986   23.783  ?   ?    12.508   0.9508      ?      ? 
1 1 1   19   10   32 o   6.0815   1.5858   40.335   19.488   0.0000   0.0000   40.335   19.488  ?   ?    6.0815   1.5858      ?      ? 
1 1 1   19   10   33 o   16.695   0.8586  289.682   28.553  311.977   39.862  266.191   40.918   17.388   1.1463   16.001   1.2786 1.386770 1.717174 
1 1 1   19   10   34 o   7.4752   1.3471   63.939   20.321   72.037   27.996   54.919   29.544   8.0131   1.7918   6.9372   2.0119 1.075907 2.694134 
1 1 1   19   10   35 o   3.9070   1.2089  -3.0678   18.344   7.7143   25.807 -14.0790   26.079   4.2787   1.7929   3.5353   1.6222 0.7433739 2.417865 
1 1 1   19   10   36 o   4.7320   1.0679   21.148   14.736 -20.7390   25.305   42.641   18.127   3.2780   1.5359   6.1860   1.4842 -2.907970 2.135816 
1 1 1   19   10   37 o   10.610   0.7336  117.351   15.514  117.377   22.882  117.329   21.105   10.593   1.0801   10.627   0.9930 -0.3411388E-01 1.467196 
1 1 1   19   10   38 o   4.9927   1.1477   28.179   13.203   24.375   19.816   31.215   17.704   4.7602   1.6760   5.2252   1.5686 -0.4649463 2.295494 
1 1 1   19   10   39 o   8.2117   0.8745   73.199   14.347   78.073   20.732   68.720   19.874   8.4813   1.2222   7.9421   1.2512 0.5391688 1.749049 
1 1 1   19   10   40 o   3.0181   0.9568  -3.4690   11.903  -4.0494   17.734  -2.9931   16.058   3.0695   1.3803   2.9667   1.3253 0.1027856 1.913532 
1 1 1   19   10   41 o   4.3538   1.1232   21.269   12.743   19.014   18.048   23.511   17.994   4.2069   1.5810   4.5007   1.5957 -0.2937622 2.246313 
1 1 1   19   10   42 o   3.2264   0.9832   3.3653   11.737   8.7413   15.773  -3.3043   17.568   3.4414   1.4183   3.0114   1.3622 0.4299631 1.966476 
1 1 1   19   11    0 o   37.020   0.7056  1368.46   49.431  1392.75   85.347  1356.20   60.636   37.249   1.1456   36.790   0.8241 0.4584007 1.411228 
1 1 1   19   11    1 o   31.371   0.6823  1003.30   40.111  939.094   69.086  1035.95   49.266   30.585   1.1294   32.157   0.7660 -1.572237 1.364673 
1 1 1   19   11    2 o   23.024   0.6382  530.198   27.880  535.756   47.794  527.331   34.324   23.106   1.0342   22.943   0.7480 0.1633816 1.276399 
1 1 1   19   11    3 o   9.5136   0.7010   91.001   13.255   78.478   18.553  104.057   18.943   8.8417   1.0492   10.185   0.9299 -1.343663 1.401976 
1 1 1   19   11    4 o   42.585   0.6216  1818.76   52.923  1757.46   74.565  1880.99   75.128   41.860   0.8906   43.310   0.8673 -1.449516 1.243187 
1 1 1   19   11    5 o   11.737   0.6267  138.750   14.647  150.585   20.454  126.293   20.984   12.255   0.8345   11.219   0.9352 1.035767 1.253415 
1 1 1   19   11    6 o   35.029   0.5774  1230.38   40.448  1214.31   57.218  1246.42   57.186   34.800   0.8221   35.258   0.8110 -0.4583817 1.154774 
1 1 1   19   11    7 o   46.593   0.6580  2178.76   61.321  2180.94   86.763  2176.58   86.681   46.617   0.9306   46.570   0.9306 0.4661179E-01 1.316095 
1 1 1   19   11    8 o   54.410   0.7233  2974.58   78.690  2889.44  111.226  3059.90  111.342   53.627   1.0370   55.193   1.0087 -1.566177 1.446671 
1 1 1   19   11    9 o   25.549   0.5461  654.860   27.885  683.981   39.483  625.881   39.387   26.118   0.7559   24.981   0.7883 1.136827 1.092163 
1 1 1   19   11   10 o   40.669   0.6201  1660.67   50.433  1641.67   71.394  1679.60   71.253   40.436   0.8828   40.902   0.8710 -0.4666214 1.240165 
1 1 1   19   11   11 o   44.806   0.6506  2018.53   58.233  1904.09   82.282  2133.37   82.427   43.527   0.9452   46.085   0.8943 -2.558216 1.301211 
1 1 1   19   11   12 f   35.649   0.5879  1276.27   41.915  1260.00   59.404  1292.40   59.150   35.422   0.8385   35.877   0.8244 -0.4550171 1.175874 
1 1 1   19   11   13 o   19.723   0.5489  390.649   21.643  378.491   30.670  402.708   30.546   19.416   0.7898   20.030   0.7625 -0.6142254 1.097814 
1 1 1   19   11   14 o   17.888   0.5545  321.302   19.837  314.067   27.941  328.655   28.168   17.685   0.7900   18.092   0.7785 -0.4071579 1.109096 
1 1 1   19   11   15 o   16.600   0.5689  276.806   18.883  270.747   26.774  282.804   26.635   16.419   0.8154   16.782   0.7936 -0.3635216 1.137787 
1 1 1   19   11   16 o   14.145   0.6000  200.970   16.965  197.676   23.543  204.527   24.468   14.025   0.8393   14.265   0.8576 -0.2394276 1.199991 
1 1 1   19   11   17 o   3.7491   1.0421   8.1562   11.484   11.095   16.510   5.4017   15.984   3.9447   1.5052   3.5534   1.4417 0.3912556 2.084281 
1 1 1   19   11   18 o   37.335   0.6020  1402.47   44.938  1361.94   63.368  1443.46   63.736   36.790   0.8612   37.880   0.8413 -1.090351 1.203929 
1 1 1   19   11   19 o   36.014   0.5957  1304.13   42.905  1308.14   60.557  1300.08   60.797   36.070   0.8394   35.957   0.8454 0.1126022 1.191370 
1 1 1   19   11   20 o   9.9210   0.7430   99.484   14.725  101.223   20.442   97.608   21.229   10.014   1.0207   9.8281   1.0800 0.1859131 1.485996 
1 1 1   19   11   21 o   23.198   0.5575  542.617   25.805  580.380   36.284  503.969   36.707   24.022   0.7552   22.373   0.8203 1.648638 1.115046 
1 1 1   19   11   22 o   5.9120   1.0211   37.113   12.414   22.436   17.456   52.131   17.658   4.7726   1.5750   7.0515   1.3000 -2.278993 2.042161 
1 1 1   19   11   23 o   21.629   0.5570  471.012   24.096  474.077   33.993  467.917   34.160   21.700   0.7832   21.557   0.7923 0.1431236 1.114092 
1 1 1   19   11   24 o   2.9604   0.9479  -9.3869   12.076  -6.8033   17.405 -11.7854   16.770   3.0891   1.3798   2.8317   1.2999 0.2574091 1.895711 
1 1 1   19   11   25 o   17.545   0.5811  310.375   20.360  289.146   28.640  332.063   28.949   16.934   0.8456   18.156   0.7972 -1.221594 1.162196 
1 1 1   19   11   26 o   19.466   0.7112  389.161   26.430  403.402   33.162  364.366   43.758   19.999   0.8291   18.932   1.1557 1.067869 1.422317 
1 1 1   19   11   27 o   11.013   0.8964  121.287   19.255  112.875   24.311  135.444   31.539   10.532   1.1542   11.495   1.3718 -0.9638138 1.792764 
1 1 1   19   11   28 o   12.474   0.9510  159.703   23.659  144.818   33.116  175.220   33.812   11.868   1.3952   13.080   1.2925 -1.211861 1.901921 
1 1 1   19   11   29 o   7.8509   1.2951   63.262   20.335   0.0000   0.0000   63.262   20.335  ?   ?    7.8509   1.2951      ?      ? 
1 1 1   19   11   30 o   9.7684   1.0955   97.386   21.403   0.0000   0.0000   97.386   21.403  ?   ?    9.7684   1.0955      ?      ? 
1 1 1   19   11   31 o   4.2901   1.6158   14.966   18.869   0.0000   0.0000   14.966   18.869  ?   ?    4.2901   1.6158      ?      ? 
1 1 1   19   11   32 o   3.6516   1.1096   0.8230   14.465  -9.9927   24.635   6.5140   17.870   3.5880   1.6189   3.7152   1.5178 -0.1271796 2.219163 
1 1 1   19   11   33 o   5.9327   1.3983   37.936   19.481   40.666   26.709   34.831   28.477   6.0863   1.9437   5.7791   2.0106 0.3071723 2.796563 
1 1 1   19   11   34 o   5.7207   1.2571   36.967   15.639   40.973   18.769   27.873   28.283   6.0801   1.5414   5.3614   1.9862 0.7186584 2.514130 
1 1 1   19   11   35 o   13.507   0.7718  188.899   19.526  187.843   23.780  191.086   34.210   13.537   0.8783   13.476   1.2693 0.6144810E-01 1.543578 
1 1 1   19   11   36 o   4.8432   1.1823   24.622   14.892   34.600   18.469   6.0820   25.176   5.5481   1.5853   4.1382   1.7543 1.409862 2.364503 
1 1 1   19   11   37 o   4.1596   1.1078   13.531   12.772   25.054   19.750   5.2481   16.745   4.8365   1.6749   3.4826   1.4505 1.353891 2.215680 
1 1 1   19   11   38 o   5.1395   1.1570   30.410   13.363   32.984   19.691   28.213   18.193   5.3128   1.6657   4.9662   1.6061 0.3465428 2.313903 
1 1 1   19   11   39 o   6.5111   1.0160   48.876   13.590   72.033   19.586   27.374   18.873   8.1481   1.2018   4.8741   1.6384 3.274023 2.031976 
1 1 1   19   11   40 o   5.6457   1.0986   38.185   13.501   23.279   18.904   53.701   19.287   4.5406   1.6328   6.7509   1.4702 -2.210308 2.197139 
1 1 1   19   11   41 o   9.3707   0.8198   97.409   15.254   85.678   21.651  108.970   21.494   8.7457   1.2378   9.9956   1.0752 -1.249901 1.639539 
1 1 1   19   11   42 o   6.6102   1.0126   53.824   13.308   65.797   18.339   40.504   19.343   7.6213   1.2031   5.5991   1.6291 2.022217 2.025223 
1 1 1   19   12    0 o   47.625   0.8130  2298.42   72.770  2222.14  125.676  2336.90   89.255   46.985   1.3374   48.265   0.9246 -1.280754 1.625926 
1 1 1   19   12    1 o   46.711   0.8018  2206.03   70.524  2152.02  121.647  2233.37   86.553   46.238   1.3154   47.183   0.9172 -0.9449043 1.603626 
1 1 1   19   12    2 o   11.602   0.7778  141.739   16.624  117.302   28.468  154.384   20.478   10.794   1.3187   12.409   0.8252 -1.614458 1.555569 
1 1 1   19   12    3 o   8.7924   0.7338   77.850   12.831   87.896   18.238   68.004   18.055   9.3578   0.9745   8.2270   1.0973 1.130796 1.467538 
1 1 1   19   12    4 f   41.172   0.6115  1700.21   50.355  1675.75   70.983  1724.99   71.445   40.874   0.8683   41.471   0.8614 -0.5972710 1.223093 
1 1 1   19   12    5 o   14.407   0.5779  208.144   16.651  207.550   23.567  208.736   23.530   14.387   0.8191   14.428   0.8154 -0.4121590E-01 1.155774 
1 1 1   19   12    6 o   22.376   0.5293  502.080   23.676  482.170   33.439  522.093   33.525   21.931   0.7624   22.822   0.7345 -0.8919373 1.058632 
1 1 1   19   12    7 o   30.339   0.5551  923.120   33.684  928.351   47.643  917.893   47.629   30.426   0.7829   30.253   0.7872 0.1723270 1.110241 
1 1 1   19   12    8 o   14.140   0.5953  201.349   16.774  185.473   24.037  216.418   23.418   13.592   0.8842   14.688   0.7972 -1.095546 1.190516 
1 1 1   19   12    9 o   37.792   0.5988  1434.02   45.250  1398.82   64.042  1469.11   63.943   37.327   0.8579   38.257   0.8357 -0.9301949 1.197636 
1 1 1   19   12   10 f   21.509   0.5445  464.238   23.411  483.988   33.279  444.888   32.941   21.963   0.7576   21.055   0.7822 0.9081612 1.088974 
1 1 1   19   12   11 o   25.112   0.5400  632.852   27.120  636.556   38.348  629.146   38.360   25.186   0.7613   25.038   0.7660 0.1475620 1.079998 
1 1 1   19   12   12 o   7.5292   0.8934   59.240   12.836   44.128   18.197   74.209   18.110   6.4749   1.4421   8.5835   1.0550 -2.108512 1.786813 
1 1 1   19   12   13 o   6.1383   1.0174   39.739   12.306   44.771   17.453   34.763   17.355   6.5294   1.3797   5.7471   1.4955 0.7822237 2.034716 
1 1 1   19   12   14 o   5.7403   1.0617   34.651   12.326   34.157   17.267   35.163   17.600   5.6996   1.4959   5.7809   1.5069 -0.8129549E-01 2.123313 
1 1 1   19   12   15 o   18.566   0.5560  346.909   20.598  323.382   29.356  369.727   28.910   17.941   0.8181   19.190   0.7532 -1.249371 1.112067 
1 1 1   19   12   16 o   5.0775   1.0315   25.842   11.896   11.375   16.893   40.070   16.753   3.9910   1.5227   6.1641   1.3919 -2.173025 2.062978 
1 1 1   19   12   17 o   20.194   0.5490  409.889   22.173  416.117   31.353  403.658   31.362   20.348   0.7704   20.040   0.7825 0.3085155 1.098099 
1 1 1   19   12   18 o   27.399   0.5555  754.250   30.441  745.089   42.877  763.561   43.226   27.231   0.7873   27.567   0.7840 -0.3360271 1.111083 
1 1 1   19   12   19 o   11.023   0.6656  122.465   14.663  116.624   20.634  128.425   20.842   10.756   0.9592   11.291   0.9230 -0.5344276 1.331102 
1 1 1   19   12   20 o   19.982   0.5579  401.604   22.229  360.212   30.964  445.618   31.930   18.915   0.8185   21.049   0.7585 -2.133236 1.115891 
1 1 1   19   12   21 o   16.194   0.5776  264.045   18.707  265.805   26.593  262.320   26.321   16.247   0.8184   16.141   0.8154 0.1064301 1.155234 
1 1 1   19   12   22 o   21.210   0.5685  453.500   24.087  431.641   34.252  474.886   33.879   20.699   0.8274   21.720   0.7799 -1.021086 1.137021 
1 1 1   19   12   23 o   17.393   0.5968  305.443   20.707  296.117   30.092  313.832   28.539   17.135   0.8781   17.651   0.8084 -0.5165730 1.193566 
1 1 1   19   12   24 o   10.380   0.7478  109.224   15.450  108.085   22.931  110.172   20.907   10.323   1.1107   10.436   1.0016 -0.1128473 1.495610 
1 1 1   19   12   25 o   23.687   0.6832  567.837   30.572  565.921   52.641  568.812   37.554   23.613   1.1147   23.761   0.7902 -0.1475163 1.366366 
1 1 1   19   12   26 o   11.493   0.9829  135.066   22.551  141.917   33.151  129.165   30.767   11.760   1.4095   11.227   1.3702 0.5328684 1.965743 
1 1 1   19   12   27 o   10.615   1.1703  124.643   22.709   74.111   32.568  172.455   31.680   8.2305   1.9985   13.000   1.2184 -4.769791 2.340633 
1 1 1   19   12   28 o   18.152   0.8409  339.271   29.946  261.625   41.845  420.779   42.873   15.964   1.3106   20.339   1.0540 -4.374739 1.681816 
1 1 1   19   12   29 o   5.0123   1.6359   25.563   18.852   0.0000   0.0000   25.563   18.852  ?   ?    5.0123   1.6359      ?      ? 
1 1 1   19   12   30 o   4.5053   1.6168   18.547   18.528   0.0000   0.0000   18.547   18.528  ?   ?    4.5053   1.6168      ?      ? 
1 1 1   19   12   31 o   6.2636   1.5774   42.819   19.749   0.0000   0.0000   42.819   19.749  ?   ?    6.2636   1.5774      ?      ? 
1 1 1   19   12   32 o   7.0518   1.1769   50.711   15.879   73.510   27.171   38.886   19.568   8.1549   1.7201   5.9487   1.6068 2.206149 2.353857 
1 1 1   19   12   33 o   4.1498   1.1961   2.5461   17.162 -18.8316   24.284   23.877   24.258   3.2763   1.5250   5.0232   1.8432 -1.746943 2.392253 
1 1 1   19   12   34 o   16.090   0.7259  263.905   22.284  255.936   27.487  279.188   38.064   15.812   0.8692   16.367   1.1629 -0.5542727 1.451776 
1 1 1   19   12   35 o   10.708   0.8892  118.352   17.828  113.851   21.552  128.106   31.728   10.483   1.0280   10.932   1.4511 -0.4497080 1.778311 
1 1 1   19   12   36 o   6.6712   1.1777   51.037   15.114   51.539   18.554   50.046   26.056   6.8162   1.4077   6.5262   1.8885 0.2900453 2.355396 
1 1 1   19   12   37 o   4.3404   1.1129   17.924   12.575   25.740   18.890   11.704   16.851   4.8406   1.6391   3.8402   1.5057 1.000388 2.225741 
1 1 1   19   12   38 o   7.4646   0.9782   62.915   14.045   67.168   20.568   59.199   19.226   7.7039   1.3859   7.2252   1.3808 0.4786272 1.956346 
1 1 1   19   12   39 o   4.7152   1.1320   25.477   12.705   25.054   19.089   25.813   17.022   4.6996   1.6456   4.7308   1.5550 -0.3119326E-01 2.264043 
1 1 1   19   12   40 o   4.7587   1.1554   26.772   13.341   22.421   18.399   31.595   19.372   4.4434   1.6090   5.0740   1.6584 -0.6305790 2.310712 
1 1 1   19   12   41 o   6.4406   1.0224   50.141   13.759   27.118   19.043   75.287   19.902   4.7000   1.6437   8.1812   1.2163 -3.481225 2.044792 
1 1 1   19   13    0 o   22.957   0.6425  538.597   27.564  500.504   47.626  557.783   33.800   22.321   1.0669   23.593   0.7163 -1.272261 1.285022 
1 1 1   19   13    1 o   48.424   0.8312  2398.23   75.257  2242.34  130.075  2476.67   92.269   47.170   1.3788   49.679   0.9287 -2.508389 1.662363 
1 1 1   19   13    2 o   27.837   0.6605  789.552   34.570  742.140   59.206  814.078   42.582   27.175   1.0894   28.499   0.7471 -1.323896 1.320926 
1 1 1   19   13    3 o   15.228   0.5560  232.738   16.868  206.794   23.617  259.756   24.101   14.359   0.8224   16.098   0.7486 -1.738113 1.112062 
1 1 1   19   13    4 o   21.957   0.5230  483.733   22.945  504.816   32.290  462.231   32.609   22.442   0.7194   21.472   0.7594 0.9702625 1.046027 
1 1 1   19   13    5 o   31.943   0.5567  1023.36   35.559  1043.00   50.357  1003.83   50.219   32.249   0.7807   31.636   0.7937 0.6129608 1.113337 
1 1 1   19   13    6 o   15.237   0.5590  232.809   17.027  229.991   23.656  235.839   24.528   15.142   0.7811   15.333   0.7999 -0.1901665 1.118003 
1 1 1   19   13    7 o   11.896   0.6165  142.175   14.656  137.598   20.871  146.628   20.586   11.705   0.8915   12.086   0.8517 -0.3802500 1.232949 
1 1 1   19   13    8 o   23.025   0.5367  531.984   24.711  526.686   35.235  537.112   34.664   22.911   0.7689   23.139   0.7490 -0.2276478 1.073472 
1 1 1   19   13    9 o   12.197   0.6306  150.607   15.252  130.154   21.828  170.116   21.319   11.377   0.9593   13.017   0.8189 -1.639502 1.261270 
1 1 1   19   13   10 o   11.925   0.6460  144.666   15.177  117.548   21.660  170.821   21.272   10.808   1.0020   13.043   0.8155 -2.234704 1.291931 
1 1 1   19   13   11 o   21.693   0.5426  472.582   23.514  443.267   33.080  502.522   33.431   21.011   0.7872   22.375   0.7470 -1.364868 1.085263 
1 1 1   19   13   12 o   23.588   0.5381  558.805   25.371  576.562   35.768  540.825   35.993   23.967   0.7462   23.209   0.7754 0.7581158 1.076126 
1 1 1   19   13   13 o   7.2070   0.8885   53.192   12.551   51.341   17.380   55.209   18.145   7.0204   1.2852   7.3937   1.2271 -0.3733454 1.776925 
1 1 1   19   13   14 o   29.396   0.5581  868.314   32.792  829.791   46.316  907.035   46.434   28.740   0.8058   30.053   0.7725 -1.313511 1.116290 
1 1 1   19   13   15 o   17.481   0.5515  307.092   19.273  294.801   27.154  319.568   27.358   17.127   0.7927   17.835   0.7670 -0.7077923 1.103048 
1 1 1   19   13   16 o   15.844   0.5698  252.604   18.025  270.309   25.557  235.080   25.427   16.399   0.7792   15.288   0.8316 1.111331 1.139629 
1 1 1   19   13   17 o   9.8768   0.7108   98.707   13.984   91.728   20.204  105.125   19.375   9.5360   1.0594   10.217   0.9481 -0.6814747 1.421687 
1 1 1   19   13   18 o   17.005   0.5812  290.795   19.741  291.589   28.683  290.080   27.212   17.024   0.8424   16.985   0.8011 0.3918648E-01 1.162481 
1 1 1   19   13   19 o   12.199   0.6731  151.275   16.296  133.474   23.478  167.823   22.636   11.493   1.0214   12.905   0.8770 -1.411860 1.346261 
1 1 1   19   13   20 o   11.273   0.6912  128.667   15.532  123.168   22.599  133.591   21.384   11.039   1.0236   11.507   0.9291 -0.4683990 1.382417 
1 1 1   19   13   21 o   9.8519   0.9868  108.054   16.979   80.595   29.020  122.346   20.937   8.6965   1.7294   11.007   0.9510 -2.310755 1.973644 
1 1 1   19   13   22 o   26.665   0.6871  723.929   34.529  701.666   59.318  735.338   42.466   26.304   1.1275   27.025   0.7857 -0.7205124 1.374276 
1 1 1   19   13   23 o   17.112   0.7131  292.696   23.026  306.865   40.228  285.792   28.080   17.385   1.1570   16.839   0.8338 0.5464859 1.426113 
1 1 1   19   13   24 o   25.884   0.7018  687.034   34.016  650.712   58.783  705.320   41.708   25.308   1.1614   26.461   0.7881 -1.152811 1.403516 
1 1 1   19   13   25 o   11.815   0.9628  143.840   22.477  118.212   31.653  169.908   31.924   10.722   1.4760   12.908   1.2366 -2.185358 1.925585 
1 1 1   19   13   26 o   14.749   0.7404  214.720   21.403  192.631   27.179  250.784   34.727   13.790   0.9855   15.708   1.1054 -1.918355 1.480897 
1 1 1   19   13   27 o   12.750   0.8045  160.748   19.908  146.534   24.861  186.152   33.236   12.009   1.0351   13.491   1.2318 -1.481977 1.608986 
1 1 1   19   13   28 o   9.6745   0.9706   92.758   18.375   79.304   23.237  115.215   30.021   8.7837   1.3227   10.565   1.4207 -1.781607 1.941153 
1 1 1   19   13   29 o   12.441   0.9006  156.762   20.293  164.933   38.139  153.536   23.968   12.593   1.5143   12.289   0.9751 0.3036289 1.801122 
1 1 1   19   13   30 o   18.279   0.8079  338.353   29.536   0.0000   0.0000  338.353   29.536  ?   ?    18.279   0.8079      ?      ? 
1 1 1   19   13   31 o   4.3455   1.5948   16.827   18.161   0.0000   0.0000   16.827   18.161  ?   ?    4.3455   1.5948      ?      ? 
1 1 1   19   13   32 o   4.0617   1.1447   9.1908   14.781  -9.5764   24.820   19.504   18.399   3.6028   1.6254   4.5206   1.6124 -0.9177573 2.289455 
1 1 1   19   13   33 o   21.478   0.6883  472.115   27.955  480.630   48.220  467.804   34.308   21.528   1.1199   21.427   0.8006 0.1013660 1.376638 
1 1 1   19   13   34 o   5.1278   1.2670   26.162   15.065   23.842   18.075   31.442   27.262   4.7689   1.6034   5.4867   1.9621 -0.7177534 2.533928 
1 1 1   19   13   35 o   4.0054   1.1420   9.5793   14.695   18.873   17.779 -10.4629   26.109   4.3917   1.5830   3.6190   1.6463 0.7726994 2.283903 
1 1 1   19   13   36 o   8.1386   1.0969   73.218   16.306   71.885   19.749   76.073   28.903   8.2335   1.1993   8.0436   1.8370 0.1898804 2.193806 
1 1 1   19   13   37 o   4.1126   1.1028   15.408   12.370   19.722   19.110   12.297   16.229   4.4110   1.6329   3.8142   1.4826 0.5967965 2.205580 
1 1 1   19   13   38 o   3.6372   1.0570   8.4001   12.340   8.0990   17.816   8.6777   17.108   3.6445   1.5052   3.6300   1.4843 0.1448798E-01 2.113977 
1 1 1   19   13   39 o   3.4492   0.9773   4.3192   11.663 -14.0188   17.333   19.492   15.767   2.6797   1.2606   4.2187   1.4939 -1.538927 1.954664 
1 1 1   19   13   40 o   6.3304   1.0942   48.986   13.735   48.824   19.273   49.153   19.579   6.3263   1.5382   6.3346   1.5566 -0.8215427E-02 2.188355 
1 1 1   19   13   41 o   2.4070   0.8174 -20.7418   11.728  -9.2608   16.082 -33.7866   17.142   2.6646   1.2405   2.1495   1.0647 0.5151079 1.634750 
1 1 1   19   14    0 o   20.380   0.6454  428.847   24.489  382.957   42.116  452.289   30.101   19.518   1.0789   21.243   0.7085 -1.725088 1.290728 
1 1 1   19   14    1 o   51.470   0.8529  2691.57   82.441  2594.27  142.456  2740.57  101.088   50.703   1.4048   52.237   0.9676 -1.534584 1.705798 
1 1 1   19   14    2 o   35.609   0.7104  1288.35   47.506  1231.96   81.943  1316.90   58.304   34.985   1.1711   36.233   0.8046 -1.248314 1.420855 
1 1 1   19   14    3 o   16.384   0.5338  269.217   17.492  270.773   24.678  267.646   24.796   16.432   0.7509   16.336   0.7589 0.9566116E-01 1.067633 
1 1 1   19   14    4 o   22.925   0.5224  527.416   23.923  496.550   33.777  558.486   33.888   22.250   0.7590   23.601   0.7179 -1.350595 1.044783 
1 1 1   19   14    5 o   17.299   0.5359  300.169   18.532  288.045   26.044  312.604   26.376   16.945   0.7685   17.654   0.7470 -0.7091293 1.071749 
1 1 1   19   14    6 o   8.8823   0.7266   79.497   12.885   74.834   18.341   84.040   18.106   8.6229   1.0635   9.1418   0.9903 -0.5188999 1.453173 
1 1 1   19   14    7 o   13.566   0.5829  185.210   15.753  204.250   22.307  166.269   22.249   14.266   0.7818   12.866   0.8646 1.399757 1.165707 
1 1 1   19   14    8 o   28.952   0.5493  841.655   31.795  821.866   45.159  861.108   44.773   28.613   0.7891   29.291   0.7643 -0.6786327 1.098554 
1 1 1   19   14    9 o   35.191   0.5815  1243.84   40.920  1277.90   58.090  1210.29   57.651   35.670   0.8143   34.711   0.8304 0.9595337 1.163039 
1 1 1   19   14   10 o   12.932   0.5984  168.679   15.341  141.872   21.514  196.408   21.881   11.878   0.9056   13.986   0.7823 -2.107523 1.196706 
1 1 1   19   14   11 o   12.469   0.6137  156.402   15.272  144.211   21.534  168.740   21.664   11.977   0.8990   12.960   0.8358 -0.9832535 1.227463 
1 1 1   19   14   12 o   35.334   0.5845  1254.22   41.306  1238.15   58.385  1270.33   58.446   35.106   0.8316   35.561   0.8218 -0.4552956 1.169095 
1 1 1   19   14   13 o   17.510   0.5624  307.570   19.678  324.097   28.428  292.367   27.266   17.961   0.7914   17.059   0.7992 0.9026527 1.124714 
1 1 1   19   14   14 o   17.334   0.5704  301.508   19.757  318.979   28.622  285.605   27.306   17.813   0.8034   16.855   0.8100 0.9583435 1.140894 
1 1 1   19   14   15 o   31.562   0.5693  1001.52   35.935  1006.53   51.267  996.682   50.385   31.639   0.8102   31.486   0.8001 0.1529560 1.138672 
1 1 1   19   14   16 o   23.195   0.6685  546.473   29.196  527.308   50.199  556.269   35.890   22.857   1.0981   23.532   0.7626 -0.6756611 1.336931 
1 1 1   19   14   17 o   25.435   0.6757  658.913   32.312  631.559   55.614  672.852   39.699   24.996   1.1124   25.873   0.7672 -0.8766689 1.351328 
1 1 1   19   14   18 o   10.319   0.8698  106.904   16.928  111.698   29.574  104.567   20.645   10.464   1.4131   10.173   1.0147 0.2908936 1.739661 
1 1 1   19   14   19 o   25.927   0.6645  669.304   32.739  707.098   56.504  650.204   40.169   26.437   1.0687   25.418   0.7902 1.018909 1.329082 
1 1 1   19   14   20 o   21.944   0.6935  501.435   28.364  443.067   48.468  531.837   34.980   20.898   1.1596   22.990   0.7608 -2.091888 1.386911 
1 1 1   19   14   21 o   22.625   0.6929  529.535   29.330  481.239   50.189  554.581   36.143   21.778   1.1523   23.473   0.7699 -1.694843 1.385830 
1 1 1   19   14   22 o   13.967   0.6383  196.747   17.793  214.969   25.554  179.598   24.790   14.598   0.8752   13.336   0.9294 1.262299 1.276680 
1 1 1   19   14   23 o   17.557   0.5910  311.093   20.731  299.835   29.626  321.894   29.018   17.241   0.8592   17.873   0.8118 -0.6311970 1.182030 
1 1 1   19   14   24 o   7.4948   0.9866   59.112   14.217   62.014   20.907   56.615   19.391   7.6644   1.4161   7.3251   1.3741 0.3392568 1.973153 
1 1 1   19   14   25 o   14.618   0.7367  213.331   20.939  202.827   26.385  231.202   34.416   14.160   0.9316   15.075   1.1415 -0.9150581 1.473393 
1 1 1   19   14   26 o   7.4254   1.1786   60.594   16.694   64.734   21.121   53.700   27.253   7.8259   1.4009   7.0250   1.8958 0.8009129 2.357182 
1 1 1   19   14   27 o   11.883   0.8584  146.026   19.464  150.001   24.355  139.000   32.380   12.152   1.0021   11.614   1.3940 0.5380907 1.716790 
1 1 1   19   14   28 o   10.272   1.1175  120.410   18.810   93.818   36.052  130.356   22.049   9.2181   2.0120   11.327   0.9733 -2.108603 2.235027 
1 1 1   19   14   29 o   9.3943   1.1542   96.874   18.547   87.895   35.263  100.308   21.806   8.8843   2.0291   9.9043   1.1009 -1.019918 2.308470 
1 1 1   19   14   30 o   9.2248   1.1123   87.420   20.522   0.0000   0.0000   87.420   20.522  ?   ?    9.2248   1.1123      ?      ? 
1 1 1   19   14   31 o   10.649   0.9492  121.933   18.528  108.948   32.562  128.150   22.531   10.118   1.6090   11.181   1.0076 -1.062226 1.898488 
1 1 1   19   14   32 o   8.7664   1.0831   88.823   16.793   67.466   29.013   99.584   20.594   7.7010   1.8963   9.8318   1.0473 -2.130886 2.166294 
1 1 1   19   14   33 o   10.160   1.0949  127.148   18.473   77.349   32.031  151.967   22.613   8.1581   1.9826   12.162   0.9296 -4.004175 2.189726 
1 1 1   19   14   34 o   15.779   0.7426  256.791   21.926  253.644   26.630  263.415   38.634   15.732   0.8463   15.827   1.2205 -0.9456921E-01 1.485270 
1 1 1   19   14   35 o   13.186   0.8040  183.653   19.570  185.302   23.645  180.068   34.869   13.408   0.8817   12.964   1.3448 0.4441061 1.608092 
1 1 1   19   14   36 o   5.9102   1.2079   40.243   14.626   38.729   18.143   43.054   24.717   5.8057   1.5380   6.0146   1.8630 -0.2089496 2.415810 
1 1 1   19   14   37 o   6.3157   0.9923   47.789   13.201   21.251   19.336   70.956   18.067   4.4878   1.6458   8.1436   1.1093 -3.655822 1.984699 
1 1 1   19   14   38 o   3.1890   0.9596  -5.1115   11.576   15.882   17.974 -19.9911   15.132   4.0783   1.5671   2.2996   1.1079 1.778620 1.919207 
1 1 1   19   14   39 o   3.2710   0.9812   3.4734   11.547  -5.4814   17.193   10.830   15.584   2.9389   1.3365   3.6032   1.4368 -0.6642644 1.962319 
1 1 1   19   14   40 o   3.8838   1.0854   14.355   12.581   10.264   17.983   18.277   17.607   3.6613   1.5122   4.1063   1.5574 -0.4449944 2.170792 
1 1 1   19   15    0 o   15.029   0.6331  219.278   18.207  252.421   31.480  202.619   22.319   15.846   0.9933   14.211   0.7852 1.635069 1.266198 
1 1 1   19   15    1 o   28.976   0.6542  847.587   35.777  831.022   61.507  856.058   43.984   28.738   1.0701   29.213   0.7528 -0.4754829 1.308401 
1 1 1   19   15    2 o   20.366   0.6475  424.257   24.683  394.655   42.520  439.303   30.314   19.802   1.0736   20.929   0.7242 -1.126671 1.295042 
1 1 1   19   15    3 o   41.537   0.7614  1757.36   59.409  1675.65  102.299  1798.94   72.977   40.751   1.2552   42.324   0.8621 -1.572762 1.522729 
1 1 1   19   15    4 o   22.873   0.6253  510.602   27.348  575.877   47.197  477.610   33.554   23.929   0.9862   21.816   0.7690 2.112690 1.250589 
1 1 1   19   15    5 o   9.5373   0.8504   92.391   15.240   89.880   26.361   93.651   18.678   9.4246   1.3985   9.6499   0.9678 -0.2253027 1.700711 
1 1 1   19   15    6 o   5.0121   0.9467   24.758   10.874   6.8367   15.239   43.349   15.521   3.5790   1.4228   6.4452   1.2492 -2.866259 1.893340 
1 1 1   19   15    7 o   23.225   0.5291  541.363   24.576  546.438   34.978  536.415   34.538   23.333   0.7495   23.118   0.7470 0.2146893 1.058210 
1 1 1   19   15    8 o   7.7554   0.8214   62.266   12.120   46.488   16.959   78.739   17.328   6.6659   1.3188   8.8449   0.9795 -2.179015 1.642760 
1 1 1   19   15    9 f   21.994   0.5367  484.955   23.592  510.013   34.020  461.738   32.746   22.541   0.7546   21.447   0.7634 1.094265 1.073440 
1 1 1   19   15   10 o   25.025   0.5420  628.401   27.122  641.609   38.879  615.882   37.853   25.281   0.7689   24.769   0.7641 0.5114269 1.084049 
1 1 1   19   15   11 o   21.648   0.5417  469.759   23.433  497.713   33.905  444.196   32.422   22.264   0.7614   21.032   0.7708 1.232075 1.083458 
1 1 1   19   15   12 f   5.3230   1.1390   29.986   13.479   17.730   22.418   36.925   16.869   4.7326   1.7653   5.9133   1.4398 -1.180743 2.278039 
1 1 1   19   15   13 f   17.962   0.6725  329.301   22.673  312.504   39.043  337.847   27.850   17.587   1.1100   18.336   0.7594 -0.7491417 1.344914 
1 1 1   19   15   14 o   20.587   0.6627  422.998   25.766  438.558   44.852  415.334   31.478   20.844   1.0759   20.330   0.7742 0.5134792 1.325494 
1 1 1   19   15   15 o   9.2079   0.8748   84.885   15.405   88.901   26.161   82.753   19.060   9.3578   1.3978   9.0579   1.0521 0.2999468 1.749532 
1 1 1   19   15   16 o   11.638   0.7859  137.990   17.258  133.732   29.570  140.190   21.253   11.478   1.2881   11.797   0.9008 -0.3185444 1.571807 
1 1 1   19   15   17 o   3.7453   1.0400   3.8916   13.251 -28.2755   23.250   19.366   16.126   3.0005   1.4258   4.4901   1.5145 -1.489596 2.080026 
1 1 1   19   15   18 o   27.442   0.5596  757.580   30.707  781.221   43.949  735.031   42.922   27.861   0.7887   27.024   0.7941 0.8373928 1.119254 
1 1 1   19   15   19 o   20.306   0.5610  415.804   22.735  402.662   32.917  427.791   31.437   19.993   0.8232   20.618   0.7624 -0.6250820 1.121989 
1 1 1   19   15   20 o   3.8702   1.0787   8.9655   12.199   10.115   18.537   8.0876   16.202   4.0207   1.5784   3.7196   1.4707 0.3010798 2.157415 
1 1 1   19   15   21 o   12.864   0.6558  167.213   16.817  165.642   24.747  168.560   22.924   12.802   0.9665   12.925   0.8868 -0.1230068 1.311674 
1 1 1   19   15   22 o   11.370   0.7073  130.189   16.042  139.078   23.758  122.740   21.748   11.723   1.0133   11.016   0.9871 0.7067204 1.414591 
1 1 1   19   15   23 o   24.186   0.5661  589.933   27.370  580.409   39.148  599.040   38.281   23.992   0.8159   24.381   0.7850 -0.3894958 1.132221 
1 1 1   19   15   24 o   11.123   0.7348  125.370   16.316  127.526   23.889  123.484   22.339   11.209   1.0657   11.038   1.0119 0.1710100 1.469563 
1 1 1   19   15   25 o   5.8325   1.1693   37.784   15.948   54.921   20.158   9.1069   26.076   7.1837   1.4530   4.4813   1.8325 2.702432 2.338615 
1 1 1   19   15   26 o   13.306   0.7788  173.467   20.093  154.102   24.991  208.871   33.792   12.315   1.0146   14.298   1.1817 -1.982232 1.557541 
1 1 1   19   15   27 o   27.661   0.6986  777.002   36.584  775.901   45.011  779.145   62.795   27.704   0.8124   27.619   1.1368 0.8506775E-01 1.397249 
1 1 1   19   15   28 o   6.3329   1.3166   44.179   16.270   35.605   34.546   46.622   18.443   6.0799   2.2043   6.5860   1.4403 -0.5061564 2.633124 
1 1 1   19   15   29 o   12.100   0.9515  160.769   20.048  132.571   37.368  172.165   23.757   11.191   1.6695   13.008   0.9132 -1.816424 1.902916 
1 1 1   19   15   30 o   8.1898   1.2499   69.597   20.474   0.0000   0.0000   69.597   20.474  ?   ?    8.1898   1.2499      ?      ? 
1 1 1   19   15   31 o   3.9513   1.1741   4.9844   14.770   7.9495   26.266   3.6134   17.861   4.3533   1.8152   3.5492   1.4896 0.8041131 2.348158 
1 1 1   19   15   32 o   10.695   0.8817  121.829   17.594  113.756   30.337  125.920   21.597   10.330   1.4684   11.061   0.9763 -0.7313080 1.763342 
1 1 1   19   15   33 o   3.9843   1.1692   7.9572   14.550   4.9359   26.024   9.3310   17.548   4.1671   1.7756   3.8015   1.5217 0.3655140 2.338462 
1 1 1   19   15   34 o   13.306   0.7909  182.739   19.778  177.750   24.042  193.182   34.785   13.128   0.9157   13.485   1.2897 -0.3574800 1.581758 
1 1 1   19   15   35 o   5.5160   1.1127   37.116   15.351   55.292   18.783   0.5549   26.639   7.0534   1.3809   3.9785   1.7452 3.074926 2.225476 
1 1 1   19   15   36 o   2.6480   0.8980 -19.5921   12.755 -15.5863   15.322 -28.6339   23.019   2.4593   1.1654   2.8367   1.3666 -0.3773441 1.796014 
1 1 1   19   15   37 o   4.7770   1.1323   25.957   13.073   32.727   18.003   18.404   19.016   5.2660   1.5819   4.2879   1.6204 0.9780731 2.264563 
1 1 1   19   15   38 f   4.1656   1.1016   2.9975   14.304 -19.6373   17.989   41.915   23.589   2.5790   1.2334   5.7522   1.8256 -3.173220 2.203205 
1 1 1   19   15   39 o   9.5321   1.0101   95.663   17.853   80.793   21.039  133.913   33.744   8.4948   1.2383   10.569   1.5963 -2.074563 2.020298 
1 1 1   19   15   40 o   5.4056   1.2581   39.869   15.501   42.454   18.099   32.754   30.024   5.8117   1.5345   4.9995   1.9941 0.8122878 2.516145 
1 1 1   19   16    0 o   30.244   0.6654  927.767   37.743  895.727   65.436  943.741   46.204   29.821   1.0972   30.668   0.7533 -0.8471756 1.330856 
1 1 1   19   16    1 o   43.058   0.7708  1888.58   62.224  1805.50  107.637  1930.28   76.257   42.282   1.2728   43.834   0.8698 -1.551315 1.541667 
1 1 1   19   16    2 f   16.961   0.6389  292.391   20.315  279.628   35.154  298.790   24.893   16.664   1.0547   17.258   0.7212 -0.5931969 1.277757 
1 1 1   19   16    3 o   33.517   0.6900  1138.33   43.497  1106.10   75.117  1154.60   53.352   33.122   1.1339   33.912   0.7866 -0.7901230 1.380061 
1 1 1   19   16    4 o   24.919   0.6915  654.094   31.312  551.414   55.264  702.639   37.999   23.375   1.1821   26.462   0.7180 -3.087584 1.383086 
1 1 1   19   16    5 o   3.5608   1.0830  -6.6705   11.715   13.417   25.553 -12.0169   13.183   4.7055   1.8513   2.4161   1.1243 2.289401 2.165930 
1 1 1   19   16    6 o   17.600   0.6727  297.445   22.011  350.169   40.564  275.444   26.204   18.639   1.0882   16.562   0.7911 2.077097 1.345340 
1 1 1   19   16    7 o   18.436   0.6918  341.206   23.324  344.072   42.806  339.996   27.815   18.468   1.1590   18.404   0.7557 0.6329727E-01 1.383550 
1 1 1   19   16    8 o   10.255   0.9133  105.738   18.731   0.0000   0.0000  105.738   18.731  ?   ?    10.255   0.9133      ?      ? 
1 1 1   19   16    9 o   21.425   0.7517  460.861   32.212   0.0000   0.0000  460.861   32.212  ?   ?    21.425   0.7517      ?      ? 
1 1 1   19   16   10 o   17.926   0.7694  322.789   27.586   0.0000   0.0000  322.789   27.586  ?   ?    17.926   0.7694      ?      ? 
1 1 1   19   16   11 o   18.373   0.6613  336.456   22.965  350.765   39.952  329.395   28.066   18.641   1.0716   18.104   0.7751 0.5362453 1.322568 
1 1 1   19   16   12 o   24.600   0.6775  624.208   30.939  569.774   53.814  651.084   37.812   23.742   1.1333   25.458   0.7427 -1.715149 1.354947 
1 1 1   19   16   13 o   22.138   0.6586  492.115   27.397  497.248   47.871  489.615   33.409   22.199   1.0782   22.078   0.7566 0.1207104 1.317215 
1 1 1   19   16   14 o   21.103   0.5483  448.457   23.093  422.599   33.052  473.116   32.277   20.503   0.8060   21.703   0.7436 -1.199362 1.096661 
1 1 1   19   16   15 o   4.6394   1.0421   17.412   12.115   36.991   18.172   1.7465   16.255   5.9065   1.5271   3.3723   1.4185 2.534191 2.084247 
1 1 1   19   16   16 o   30.206   0.5653  918.242   34.143  921.685   48.750  914.926   47.834   30.260   0.8055   30.152   0.7932 0.1081810 1.130501 
1 1 1   19   16   17 o   12.838   0.6273  166.398   16.065  162.664   23.437  169.708   22.064   12.698   0.9229   12.978   0.8500 -0.2806740 1.254681 
1 1 1   19   16   18 o   4.8841   1.0996   22.658   12.306   33.195   18.756   14.693   16.306   5.6105   1.5957   4.1578   1.5134 1.452744 2.199172 
1 1 1   19   16   19 o   11.467   0.6764  133.284   15.457  125.103   22.349  140.784   21.399   11.123   1.0047   11.812   0.9059 -0.6887693 1.352739 
1 1 1   19   16   20 o   18.154   0.5804  332.130   21.038  331.181   30.619  332.979   28.956   18.125   0.8447   18.182   0.7963 -0.5729103E-01 1.160832 
1 1 1   19   16   21 o   6.8434   1.0360   50.697   13.934   37.052   20.988   61.451   18.633   5.9126   1.6902   7.7741   1.1984 -1.861469 2.071903 
1 1 1   19   16   22 f   4.6773   1.1243   20.983   12.881   12.902   19.625   27.099   17.073   4.2506   1.6365   5.1039   1.5422 -0.8532829 2.248658 
1 1 1   19   16   23 o   14.546   0.6223  214.825   18.010  198.227   26.133  229.839   24.854   13.999   0.9334   15.093   0.8234 -1.094094 1.244691 
1 1 1   19   16   24 o   11.468   0.7205  134.472   16.390  120.790   23.881  146.656   22.536   10.899   1.0956   12.037   0.9362 -1.137289 1.441045 
1 1 1   19   16   25 o   5.3637   1.2441   29.712   15.484   34.613   19.546   21.453   25.372   5.6929   1.6322   5.0345   1.8780 0.6584187 2.488201 
1 1 1   19   16   26 o   11.887   0.8568  145.917   19.557  149.347   24.636  140.071   32.160   12.119   1.0165   11.655   1.3796 0.4636536 1.713649 
1 1 1   19   16   27 o   15.744   0.7256  243.614   22.095  219.955   27.413  287.475   37.325   14.717   0.9313   16.770   1.1128 -2.053136 1.451149 
1 1 1   19   16   28 o   4.6976   1.2949   15.131   15.796   21.889   30.984   12.758   18.362   5.2768   2.0493   4.1185   1.5836 1.158254 2.589861 
1 1 1   19   16   29 f   7.4978   1.2130   70.832   17.266   35.402   32.885   84.317   20.288   5.9462   2.1514   9.0495   1.1209 -3.103212 2.425947 
1 1 1   19   16   30 o   5.7161   1.3135   35.224   15.868   29.105   32.998   37.064   18.099   5.6226   2.1322   5.8095   1.5347 -0.1868706 2.627094 
1 1 1   19   16   31 o   9.1267   1.1284  104.257   17.493   60.327   30.763  125.249   21.266   7.2122   2.0409   11.041   0.9630 -3.828925 2.256725 
1 1 1   19   16   32 o   14.777   0.7652  226.668   21.196  226.459   36.965  226.770   25.873   14.676   1.2593   14.878   0.8695 -0.2015390 1.530357 
1 1 1   19   16   33 o   19.203   0.7366  385.105   26.978  376.185   45.172  390.051   33.635   18.916   1.1940   19.490   0.8629 -0.5743694 1.473198 
1 1 1   19   16   34 o   20.854   0.6884  445.441   27.168  432.309   33.227  471.928   47.191   20.517   0.8097   21.190   1.1135 -0.6730900 1.376779 
1 1 1   19   16   35 o   9.3995   0.9884   97.798   16.740   97.976   20.325   97.423   29.513   9.6357   1.0547   9.1634   1.6720 0.4723835 1.976858 
1 1 1   19   16   36 o   4.9491   1.2130   28.385   14.509   31.462   17.652   21.976   25.474   5.1826   1.5687   4.7157   1.8507 0.4668202 2.426023 
1 1 1   19   16   37 o   4.3674   1.1282   14.006   13.943  -2.2494   18.033   38.174   21.987   3.1642   1.4096   5.5705   1.7620 -2.406287 2.256429 
1 1 1   19   16   38 o   4.4500   1.1881   20.877   14.251   15.681   18.351   28.773   22.622   4.0165   1.5723   4.8836   1.7817 -0.8671060 2.376295 
1 1 1   19   16   39 o   11.281   0.9343  148.413   19.361  153.103   23.618  138.803   33.807   11.877   0.9943   10.684   1.5821 1.193056 1.868541 
1 1 1   19   17    0 o   28.142   0.6557  795.642   34.525  799.120   60.739  793.982   41.963   28.159   1.0785   28.125   0.7460 0.3376770E-01 1.311361 
1 1 1   19   17    1 o   15.393   0.7155  246.703   19.663  220.141   36.347  257.692   23.379   14.762   1.2311   16.024   0.7295 -1.262158 1.431018 
1 1 1   19   17    2 o   15.521   0.6838  238.672   19.465  251.797   35.935  233.221   23.157   15.800   1.1372   15.242   0.7596 0.5574980 1.367588 
1 1 1   19   17    3 o   18.717   0.6485  363.733   22.625  318.939   38.596  387.185   27.926   17.789   1.0848   19.644   0.7108 -1.854685 1.296934 
1 1 1   19   17    4 o   27.663   0.6587  781.706   34.180  733.708   58.774  806.234   42.015   26.982   1.0891   28.343   0.7412 -1.361076 1.317414 
1 1 1   19   17    5 o   20.445   0.6231  414.389   24.187  438.291   41.836  402.388   29.644   20.866   1.0025   20.023   0.7402 0.8428726 1.246147 
1 1 1   19   17    6 o   15.188   0.8125  234.078   24.535  252.226   33.867  214.031   35.595   15.820   1.0704   14.556   1.2227 1.264130 1.625007 
1 1 1   19   17    7 o   17.706   0.7708  315.632   27.228  285.706   37.709  348.231   39.357   16.826   1.1205   18.586   1.0588 -1.759161 1.541639 
1 1 1   19   17    8 o   25.632   1.1015  663.176   56.469   0.0000   0.0000  663.176   56.469  ?   ?    25.632   1.1015      ?      ? 
1 1 1   19   17    9 o   13.798   0.8100  191.423   22.354   0.0000   0.0000  191.423   22.354  ?   ?    13.798   0.8100      ?      ? 
1 1 1   19   17   10 o   10.895   0.9939  120.248   21.582  125.546   32.143  115.898   29.123   11.107   1.4469   10.682   1.3631 0.4248877 1.987896 
1 1 1   19   17   11 o   9.7104   1.1068   97.976   20.810   92.966   31.064  102.054   28.030   9.3957   1.7164   10.025   1.3980 -0.6294279 2.213645 
1 1 1   19   17   12 o   9.2882   1.1629   92.058   20.595   73.391   30.737  107.267   27.745   8.2926   1.8947   10.284   1.3490 -1.991098 2.325876 
1 1 1   19   17   13 o   10.096   1.1677  111.572   21.841   80.466   33.365  134.894   28.890   8.6576   1.9711   11.533   1.2525 -2.875801 2.335373 
1 1 1   19   17   14 o   5.5531   1.2047   33.948   14.403   13.319   29.878   40.192   16.439   4.9412   1.9828   6.1651   1.3689 -1.223910 2.409435 
1 1 1   19   17   15 o   7.5406   1.1413   57.599   15.259   63.713   29.859   55.438   17.752   7.6897   1.9412   7.3915   1.2008 0.2982268 2.282618 
1 1 1   19   17   16 o   16.577   0.6986  259.213   21.605  329.467   40.033  230.341   25.664   18.034   1.1099   15.119   0.8487 2.914419 1.397239 
1 1 1   19   17   17 o   26.225   0.5536  692.905   29.014  667.511   41.277  717.703   40.790   25.746   0.8016   26.705   0.7637 -0.9590092 1.107195 
1 1 1   19   17   18 o   10.765   0.7151  117.622   15.290  113.145   22.742  121.315   20.656   10.569   1.0759   10.960   0.9423 -0.3912287 1.430209 
1 1 1   19   17   19 o   15.879   0.5867  253.753   18.618  266.625   26.899  241.915   25.795   16.265   0.8269   15.492   0.8325 0.7728481 1.173379 
1 1 1   19   17   20 o   4.8374   1.1322   23.219   12.790   19.360   19.541   26.111   16.918   4.6472   1.6612   5.0275   1.5386 -0.3802748 2.264326 
1 1 1   19   17   21 o   9.3365   0.7936   88.808   14.744   85.785   21.760   91.374   20.047   9.1808   1.1851   9.4922   1.0560 -0.3114586 1.587277 
1 1 1   19   17   22 o   10.395   0.7527  109.505   15.582  111.520   23.210  107.852   21.025   10.475   1.1079   10.314   1.0192 0.1610126 1.505366 
1 1 1   19   17   23 o   13.354   0.6523  180.500   17.388  179.947   25.373  180.990   23.876   13.330   0.9517   13.379   0.8923 -0.4868698E-01 1.304607 
1 1 1   19   17   24 o   14.325   0.7680  208.393   21.311  206.731   26.939  211.172   34.837   14.280   0.9432   14.369   1.2122 -0.8905315E-01 1.535970 
1 1 1   19   17   25 o   17.808   0.6974  315.371   23.917  298.333   29.680  346.921   40.389   17.168   0.8644   18.447   1.0947 -1.278543 1.394856 
1 1 1   19   17   26 o   4.5838   1.1355   16.504   15.108   34.331   19.128 -13.0637   24.634   5.6530   1.6127   3.5147   1.5989 2.138284 2.270987 
1 1 1   19   17   27 f   10.259   1.2342  116.357   23.895   95.634   36.596  131.757   31.548   9.2555   2.0326   11.263   1.4005 -2.007499 2.468415 
1 1 1   19   17   28 o   20.198   0.7176  412.496   26.877  431.829   48.470  403.913   32.297   20.450   1.1851   19.947   0.8096 0.5036545 1.435214 
1 1 1   19   17   29 o   12.570   0.9146  162.388   22.078  173.120   37.217  156.560   27.425   12.819   1.4516   12.320   1.1130 0.4990177 1.829193 
1 1 1   19   17   30 o   5.5262   1.2730   15.966   17.617   68.264   32.011  -6.7570   21.101   7.6750   2.0475   3.3774   1.5132 4.297617 2.546013 
1 1 1   19   17   31 o   7.6829   1.1790   64.978   17.491   78.014   26.899   55.428   23.023   8.3512   1.6688   7.0146   1.6658 1.336603 2.357978 
1 1 1   19   17   32 o   3.7406   1.1616  -1.8286   16.707  -4.3782   22.892   1.0771   24.438   3.5817   1.5924   3.8994   1.6916 -0.3177223 2.323190 
1 1 1   19   17   33 o   9.3306   1.1384   96.890   20.643   82.938   28.555  112.163   29.876   8.4968   1.7389   10.164   1.4696 -1.667592 2.276777 
1 1 1   19   17   34 o   9.6505   0.8875   98.081   16.403   93.615   20.286  106.519   27.881   9.4260   1.0760   9.8751   1.4117 -0.4490490 1.775046 
1 1 1   19   17   35 o   6.5922   1.1689   52.379   14.682   53.795   17.635   49.179   26.507   6.9128   1.3237   6.2716   1.9270 0.6412387 2.337897 
1 1 1   19   17   36 o   4.8674   1.2016   26.330   13.634   24.716   16.389   29.959   24.569   4.6478   1.5257   5.0869   1.8567 -0.4391675 2.403166 
1 1 1   19   17   37 o   5.5627   1.1243   36.752   13.716   23.127   18.590   53.030   20.320   4.5042   1.6193   6.6213   1.5601 -2.117064 2.248516 
1 1 1   19   17   38 o   4.3331   1.1497   21.083   13.488   21.894   18.629   20.189   19.553   4.3749   1.6137   4.2914   1.6380 0.8357334E-01 2.299346 
1 1 1   19   17   39 o   4.0901   1.1232   18.129   13.532   23.821   17.087   8.5543   22.163   4.4256   1.5564   3.7546   1.6199 0.6709812 2.246456 
1 1 1   19   18    0 o   36.941   0.8145  1370.60   60.175   0.0000   0.0000  1370.60   60.175  ?   ?    36.941   0.8145      ?      ? 
1 1 1   19   18    1 o   8.9320   1.4336   80.878   25.609   0.0000   0.0000   80.878   25.609  ?   ?    8.9320   1.4336      ?      ? 
1 1 1   19   18    2 o   20.573   1.0789  426.593   44.390   0.0000   0.0000  426.593   44.390  ?   ?    20.573   1.0789      ?      ? 
1 1 1   19   18    3 o   19.100   0.7500  368.058   28.585  373.670   39.313  361.762   41.639   19.260   1.0206   18.939   1.0993 0.3204250 1.499996 
1 1 1   19   18    4 o   27.589   0.7623  766.805   42.034  745.068   58.096  790.684   60.891   27.182   1.0687   27.997   1.0875 -0.8155804 1.524663 
1 1 1   19   18    5 o   13.189   0.7462  176.661   18.391  178.935   22.418  171.979   32.161   13.340   0.8402   13.038   1.2334 0.3027296 1.492411 
1 1 1   19   18    6 o   16.791   0.5502  282.572   18.422  314.845   26.749  253.454   25.408   17.703   0.7555   15.879   0.8000 1.823873 1.100382 
1 1 1   19   18    7 o   19.756   0.5338  391.649   21.076  413.596   30.396  371.327   29.249   20.289   0.7491   19.223   0.7608 1.066147 1.067662 
1 1 1   19   18    8 o   23.482   0.6692  557.622   29.553  561.830   36.188  549.198   51.209   23.645   0.7652   23.318   1.0980 0.3271122 1.338374 
1 1 1   19   18    9 o   9.4030   0.8914   89.345   15.961   88.963   19.744   90.065   27.114   9.3916   1.0511   9.4143   1.4400 -0.2273941E-01 1.782864 
1 1 1   19   18   10 o   21.874   0.5345  480.111   23.368  493.391   33.828  467.989   32.320   22.162   0.7632   21.586   0.7486 0.5761681 1.069090 
1 1 1   19   18   11 o   7.5317   0.8335   57.463   12.483   57.037   18.644   57.809   16.806   7.5013   1.2428   7.5621   1.1112 -0.6081057E-01 1.667095 
1 1 1   19   18   12 o   21.406   0.5428  460.815   23.229  463.654   33.378  458.150   32.348   21.469   0.7774   21.344   0.7578 0.1246586 1.085610 
1 1 1   19   18   13 o   33.561   0.5786  1133.87   38.832  1140.70   55.471  1127.30   54.377   33.659   0.8240   33.464   0.8125 0.1951599 1.157219 
1 1 1   19   18   14 o   18.260   0.7038  327.492   23.589  360.505   43.886  314.079   27.974   18.854   1.1638   17.665   0.7918 1.189779 1.407623 
1 1 1   19   18   15 o   33.900   0.7398  1188.25   46.365  1093.80   81.410  1233.59   56.406   32.801   1.2410   35.000   0.8058 -2.199108 1.479643 
1 1 1   19   18   16 o   4.7192   1.2522   14.568   14.068   27.904   28.927   10.436   16.101   5.5801   2.0180   3.8582   1.4831 1.721928 2.504365 
1 1 1   19   18   17 o   4.9823   1.2617   15.034   14.291   40.270   29.632   7.3855   16.314   6.2790   2.0511   3.6856   1.4699 2.593426 2.523404 
1 1 1   19   18   18 o   12.821   0.8369  166.047   19.113  169.200   36.681  164.872   22.393   12.858   1.4264   12.784   0.8758 0.7386589E-01 1.673836 
1 1 1   19   18   19 o   4.2063   1.2220   7.5672   14.259   9.0689   30.024   7.1298   16.203   4.7539   1.9577   3.6586   1.4630 1.095315 2.443961 
1 1 1   19   18   20 o   9.8577   1.0500  101.727   17.449  100.526   34.336  102.145   20.260   9.6744   1.8418   10.041   1.0088 -0.3666801 2.100024 
1 1 1   19   18   21 o   6.7165   1.2311   50.690   15.772   35.181   32.195   55.587   18.091   6.0505   2.1356   7.3824   1.2253 -1.331818 2.462120 
1 1 1   19   18   22 o   7.5566   1.1985   60.204   16.310   60.732   31.476   60.011   19.070   7.4504   2.0486   7.6628   1.2443 -0.2124214 2.396902 
1 1 1   19   18   23 o   31.271   0.5803  987.498   36.278  1032.27   51.962  944.920   50.672   31.965   0.8128   30.577   0.8286 1.388464 1.160689 
1 1 1   19   18   24 o   13.981   0.7690  200.156   20.702  202.798   26.089  195.665   34.017   14.143   0.9223   13.818   1.2309 0.3245983 1.538094 
1 1 1   19   18   25 o   4.4790   1.3307   5.3915   20.313  -0.4565   29.162   10.903   28.310   4.2855   1.8535   4.6726   1.9099 -0.3871083 2.661421 
1 1 1   19   18   26 o   11.727   0.9124  141.906   19.877  141.756   24.051  142.230   35.305   11.787   1.0203   11.667   1.5130 0.1192942 1.824878 
1 1 1   19   18   27 f   15.126   0.8135  232.254   22.709  245.026   41.352  226.739   27.172   15.336   1.3482   14.916   0.9108 0.4199448 1.627023 
1 1 1   19   18   28 f   9.5017   1.2151   97.179   22.501  113.927   33.722   83.739   30.209   10.333   1.6318   8.6706   1.8009 1.662211 2.430221 
1 1 1   19   18   29 o   5.7278   1.4265   34.330   20.250   32.686   30.644   35.605   26.981   5.6933   2.0743   5.7622   1.9589 -0.6890917E-01 2.853055 
1 1 1   19   18   30 o   7.3237   1.1844   56.940   16.312   48.637   19.997   73.449   28.198   6.6110   1.5409   8.0365   1.7992 -1.425444 2.368866 
1 1 1   19   18   31 o   12.843   0.9293  174.505   23.546  213.184   34.224  139.743   32.444   14.253   1.2006   11.433   1.4189 2.819585 1.858654 
1 1 1   19   18   32 o   4.7245   1.1862   11.242   17.545   46.344   24.812 -23.8564   24.811   6.3057   1.8481   3.1433   1.4876 3.162449 2.372413 
1 1 1   19   18   33 o   6.0384   1.2545   39.078   16.775   64.528   26.510   22.081   21.665   7.3850   1.8091   4.6918   1.7383 2.693228 2.508906 
1 1 1   19   18   34 o   8.7416   0.9487   79.527   15.785   70.234   19.156   99.191   27.865   8.0743   1.1862   9.4089   1.4808 -1.334558 1.897303 
1 1 1   19   18   35 o   5.3914   1.2069   29.941   14.362   18.506   17.533   53.263   25.039   4.2397   1.5652   6.5430   1.8377 -2.303292 2.413876 
1 1 1   19   18   36 o   2.9683   0.9562  -7.9716   12.987   2.6000   15.862 -29.4672   22.619   3.1897   1.3733   2.7468   1.3310 0.4429388 1.912439 
1 1 1   19   18   37 o   6.2598   1.2134   47.544   15.225   39.830   19.038   61.227   25.358   5.6581   1.6071   6.8616   1.8185 -1.203524 2.426881 
1 1 1   19   18   38 o   11.447   0.7628  144.120   17.311  139.543   22.902  150.220   26.441   11.300   1.0134   11.594   1.1403 -0.2939672 1.525501 
1 1 1   19   19    0 o   23.316   0.7485  548.160   34.883  522.923   48.825  574.473   49.854   22.765   1.0724   23.866   1.0445 -1.101196 1.496954 
1 1 1   19   19    1 o   7.9703   1.0159   68.191   13.550   61.001   26.896   70.637   15.686   7.5655   1.8031   8.3752   0.9365 -0.8096910 2.031810 
1 1 1   19   19    2 o   8.3833   0.9466   68.990   14.115   80.884   26.749   64.400   16.616   8.7771   1.5820   7.9896   1.0399 0.7875376 1.893154 
1 1 1   19   19    3 o   5.7820   0.8904   36.954   10.812   12.779   15.964   57.441   14.696   4.0150   1.4913   7.5491   0.9734 -3.534116 1.780829 
1 1 1   19   19    4 o   12.979   0.5710  169.568   14.784  166.334   21.577  172.430   20.297   12.859   0.8390   13.098   0.7748 -0.2392120 1.142004 
1 1 1   19   19    5 o   16.664   0.5413  279.709   17.993  265.532   25.945  292.844   24.974   16.252   0.7982   17.075   0.7313 -0.8225803 1.082542 
1 1 1   19   19    6 o   19.666   0.5280  387.915   20.741  415.755   29.883  362.040   28.810   20.347   0.7343   18.984   0.7588 1.362532 1.055938 
1 1 1   19   19    7 o   4.6948   1.0504   21.961   11.031   24.264   16.300   20.015   14.982   4.8876   1.5127   4.5021   1.4577 0.3854718 2.100755 
1 1 1   19   19    8 o   30.719   0.5568  947.611   34.194  988.270   49.127  909.402   47.624   31.358   0.7833   30.079   0.7916 1.278862 1.113680 
1 1 1   19   19    9 o   21.082   0.5364  445.944   22.597  469.884   32.791  424.295   31.183   21.620   0.7584   20.544   0.7589 1.075647 1.072879 
1 1 1   19   19   10 o   31.788   0.5657  1016.13   35.948  1053.81   51.625  980.670   50.085   32.360   0.7977   31.216   0.8022 1.144258 1.131312 
1 1 1   19   19   11 o   8.9782   0.7545   82.020   13.436   77.085   19.960   86.108   18.169   8.7221   1.1442   9.2343   0.9838 -0.5121536 1.509020 
1 1 1   19   19   12 o   7.5768   0.8523   58.047   12.850   60.426   19.315   56.158   17.211   7.7110   1.2525   7.4425   1.1563 0.2685075 1.704598 
1 1 1   19   19   13 o   10.359   0.6807  107.662   14.057  119.290   20.853   97.978   19.030   10.868   0.9593   9.8491   0.9661 1.019269 1.361477 
1 1 1   19   19   14 o   18.622   0.5532  348.349   20.570  377.211   29.801  322.084   28.429   19.359   0.7697   17.885   0.7948 1.474258 1.106381 
1 1 1   19   19   15 o   6.3534   1.0036   43.995   12.788   28.207   19.258   56.447   17.102   5.2482   1.6475   7.4587   1.1465 -2.210543 2.007171 
1 1 1   19   19   16 o   7.9227   0.8660   64.635   13.350   73.587   19.244   56.330   18.536   8.5165   1.1298   7.3288   1.3128 1.187713 1.732009 
1 1 1   19   19   17 o   10.341   0.7539  113.722   14.752   76.137   21.703  146.003   20.113   8.6467   1.2550   12.034   0.8357 -3.387607 1.507747 
1 1 1   19   19   18 o   9.7712   0.7612   98.457   14.604   85.114   21.840  109.249   19.642   9.1466   1.1939   10.396   0.9447 -1.249207 1.522417 
1 1 1   19   19   19 o   12.389   0.6498  155.275   16.052  154.053   23.579  156.331   21.915   12.338   0.9555   12.440   0.8808 -0.1019802 1.299571 
1 1 1   19   19   20 o   10.741   0.7279  116.511   15.588  123.048   23.169  111.105   21.069   11.011   1.0520   10.470   1.0062 0.5415068 1.455738 
1 1 1   19   19   21 o   11.190   0.9637  131.546   19.162  121.913   35.928  135.376   22.653   10.826   1.6594   11.554   0.9803 -0.7285852 1.927320 
1 1 1   19   19   22 o   18.700   0.7703  372.396   26.180  314.522   46.094  399.957   31.809   17.499   1.3170   19.900   0.7992 -2.400631 1.540571 
1 1 1   19   19   23 o   7.7146   1.2690   65.931   18.445   56.617   33.415   70.012   22.121   7.1831   2.1547   8.2460   1.3413 -1.062841 2.538028 
1 1 1   19   19   24 o   5.7155   2.1116   29.831   31.923   29.831   31.923   0.0000   0.0000   5.7155   2.1116  ?   ?       ?      ? 
1 1 1   19   19   25 o   6.3762   2.0911   43.517   30.787   43.517   30.787   0.0000   0.0000   6.3762   2.0911  ?   ?       ?      ? 
1 1 1   19   19   26 o   4.5196   1.9296   4.1813   30.843   4.1813   30.843   0.0000   0.0000   4.5196   1.9296  ?   ?       ?      ? 
1 1 1   19   19   27 o   7.5634   1.3807   65.162   20.988   61.832   31.519   67.815   28.131   7.3555   2.0604   7.7713   1.8386 -0.4158387 2.761496 
1 1 1   19   19   28 o   11.008   1.1979  139.327   24.105   95.123   36.297  174.205   32.241   9.0933   2.0454   12.923   1.2474 -3.829568 2.395762 
1 1 1   19   19   29 o   5.9687   1.4248   39.735   20.430   30.357   31.928   46.237   26.584   5.5748   2.1014   6.3627   1.9248 -0.7878575 2.849698 
1 1 1   19   19   30 o   11.693   0.7543  142.705   17.539  151.952   24.127  132.342   25.540   12.125   0.9949   11.261   1.1340 0.8639812 1.508610 
1 1 1   19   19   31 o   4.6657   1.1133   15.891   16.020 -24.6216   25.143   43.575   20.785   3.1542   1.4941   6.1772   1.6508 -3.023026 2.226548 
1 1 1   19   19   32 o   10.089   1.0348  118.787   18.823   84.023   29.303  143.208   24.560   8.4859   1.7832   11.691   1.0504 -3.205437 2.069603 
1 1 1   19   19   33 o   9.9558   1.0392  115.360   18.904   95.065   30.414  128.136   24.131   8.9400   1.7636   10.972   1.0997 -2.031546 2.078418 
1 1 1   19   19   34 o   4.4787   1.1493   13.424   15.741   41.427   22.638 -12.7875   21.902   5.8242   1.7794   3.1332   1.4550 2.691092 2.298565 
1 1 1   19   19   35 f   5.8226   1.2170   40.945   14.610   38.910   17.926   44.971   25.215   5.7050   1.5366   5.9403   1.8877 -0.2352791 2.434059 
1 1 1   19   19   36 o   10.604   0.8595  128.477   17.041  137.528   21.308  112.417   28.384   11.353   0.9384   9.8540   1.4402 1.499316 1.718984 
1 1 1   19   19   37 o   3.4493   1.0722   2.9046   13.913   0.4305   17.724   6.8771   22.459   3.1732   1.4064   3.7254   1.6189 -0.5522847 2.144492 
1 1 1   19   20    0 o   33.778   0.6864  1147.89   43.359  1154.63   76.357  1144.68   52.675   33.806   1.1294   33.750   0.7804 0.5575180E-01 1.372738 
1 1 1   19   20    1 o   9.8946   0.9368  107.794   14.904   87.359   29.665  114.693   17.237   9.1072   1.6909   10.682   0.8068 -1.574879 1.873538 
1 1 1   19   20    2 o   7.8871   1.0262   70.186   13.394   53.411   26.452   75.970   15.532   7.0850   1.8476   8.6891   0.8938 -1.604109 2.052429 
1 1 1   19   20    3 o   14.267   0.5461  204.692   15.561  200.541   22.497  208.501   21.547   14.127   0.7962   14.408   0.7477 -0.2817802 1.092290 
1 1 1   19   20    4 o   16.788   0.5261  282.561   17.647  300.362   25.535  266.287   24.415   17.294   0.7383   16.282   0.7498 1.011545 1.052226 
1 1 1   19   20    5 o   15.836   0.5415  252.709   17.091  241.172   24.853  263.061   23.542   15.488   0.8023   16.183   0.7273 -0.6953526 1.082941 
1 1 1   19   20    6 o   38.957   0.6006  1527.55   46.794  1535.52   66.629  1519.80   65.733   39.056   0.8530   38.857   0.8458 0.1983299 1.201264 
1 1 1   19   20    7 o   15.762   0.5570  249.221   17.527  271.077   25.509  229.675   24.123   16.416   0.7770   15.108   0.7984 1.308026 1.114056 
1 1 1   19   20    8 o   32.518   0.5680  1065.30   36.901  1030.97   52.782  1098.12   51.609   31.999   0.8247   33.036   0.7811 -1.037258 1.135913 
1 1 1   19   20    9 o   16.631   0.5531  278.971   18.328  269.477   26.837  287.271   25.091   16.360   0.8202   16.902   0.7423 -0.5419025 1.106219 
1 1 1   19   20   10 o   12.925   0.6194  170.472   15.804  150.299   23.366  187.480   21.455   12.201   0.9575   13.648   0.7860 -1.446997 1.238814 
1 1 1   19   20   11 o   5.4735   1.0361   31.914   11.516   29.302   17.775   33.804   15.118   5.2989   1.5674   5.6481   1.3556 -0.3492060 2.072276 
1 1 1   19   20   12 o   23.029   0.5444  533.236   25.054  547.375   36.318  520.398   34.607   23.319   0.7787   22.740   0.7609 0.5784798 1.088765 
1 1 1   19   20   13 o   32.428   0.5715  1059.08   37.055  1063.41   53.100  1054.97   51.733   32.490   0.8172   32.366   0.7992 0.1240463 1.143020 
1 1 1   19   20   14 o   20.421   0.5503  420.816   22.422  399.987   32.272  440.255   31.177   19.926   0.8098   20.917   0.7453 -0.9907417 1.100544 
1 1 1   19   20   15 o   9.0703   0.7649   82.886   13.810   88.328   20.787   78.586   18.477   9.3315   1.1138   8.8090   1.0488 0.5225258 1.529863 
1 1 1   19   20   16 o   17.543   0.5693  311.611   19.878  286.928   28.756  334.197   27.508   16.866   0.8525   18.219   0.7549 -1.353214 1.138687 
1 1 1   19   20   17 o   16.216   0.6040  265.651   19.570  272.855   27.321  258.059   28.045   16.446   0.8306   15.986   0.8772 0.4601564 1.208028 
1 1 1   19   20   18 o   7.6865   0.9615   61.354   14.356   50.933   19.759   73.006   20.893   6.9139   1.4740   8.4592   1.2349 -1.545361 1.922917 
1 1 1   19   20   19 o   8.0939   0.9563   68.773   14.938   80.025   20.983   57.210   21.271   8.8610   1.1840   7.3267   1.5021 1.534281 1.912602 
1 1 1   19   20   20 o   6.4745   1.0696   34.511   15.746   5.5260   19.724   85.443   26.145   3.8461   1.5856   9.1029   1.4361 -5.256821 2.139297 
1 1 1   19   20   21 o   12.898   0.8114  170.502   20.043  172.329   25.071  167.267   33.365   13.033   0.9618   12.762   1.3072 0.2703161 1.622896 
1 1 1   19   20   22 o   13.529   0.7980  188.424   20.602  192.113   25.721  181.822   34.411   13.760   0.9346   13.298   1.2938 0.4614296 1.596063 
1 1 1   19   20   23 o   9.1462   1.1754   85.745   21.501   85.745   21.501   0.0000   0.0000   9.1462   1.1754  ?   ?       ?      ? 
1 1 1   19   20   24 o   4.8621   1.6613   23.492   19.407   23.492   19.407   0.0000   0.0000   4.8621   1.6613  ?   ?       ?      ? 
1 1 1   19   20   25 o   5.5543   1.6847   33.373   20.346   33.373   20.346   0.0000   0.0000   5.5543   1.6847  ?   ?       ?      ? 
1 1 1   19   20   26 o   10.852   0.9330  114.741   19.246   98.334   23.241  150.537   34.329   9.7428   1.1928   11.962   1.4349 -2.219313 1.865918 
1 1 1   19   20   27 o   14.556   0.8455  227.261   22.073  203.298   40.269  237.553   26.391   13.856   1.4531   15.255   0.8650 -1.398083 1.691083 
1 1 1   19   20   28 o   7.6658   1.2287   71.647   17.604   48.718   32.579   81.102   20.921   6.5192   2.1517   8.8123   1.1870 -2.293102 2.457367 
1 1 1   19   20   29 o   14.983   0.8084  232.423   22.208  239.418   40.593  229.435   26.531   15.016   1.3517   14.949   0.8873 0.6678772E-01 1.616896 
1 1 1   19   20   30 o   6.6356   1.2719   42.265   16.561   80.000   31.112   27.345   19.563   8.2541   1.9207   5.0171   1.6679 3.237020 2.543811 
1 1 1   19   20   31 o   14.432   0.9602  216.499   27.716   0.0000   0.0000  216.499   27.716  ?   ?    14.432   0.9602      ?      ? 
1 1 1   19   20   32 o   9.8184   1.1939  103.551   23.444   0.0000   0.0000  103.551   23.444  ?   ?    9.8184   1.1939      ?      ? 
1 1 1   19   20   33 o   7.8959   1.4770   71.688   22.466   0.0000   0.0000   71.688   22.466  ?   ?    7.8959   1.4770      ?      ? 
1 1 1   19   20   34 o   5.3592   1.8638   35.121   24.469   0.0000   0.0000   35.121   24.469  ?   ?    5.3592   1.8638      ?      ? 
1 1 1   19   20   35 o   3.6202   1.0563  -5.8831   15.278   27.272   21.204 -41.6776   22.032   4.7833   1.7281   2.4571   1.2153 2.326182 2.112590 
1 1 1   19   20   36 o   4.0419   1.1990   13.251   16.361   14.598   23.301   11.941   22.978   4.1069   1.7108   3.9770   1.6804 0.1299469 2.398061 
1 1 1   19   21    0 o   7.0314   1.0559   51.057   13.191   51.959   25.471   50.726   15.420   6.9780   1.8098   7.0849   1.0882 -0.1068997 2.111793 
1 1 1   19   21    1 o   17.219   0.6663  297.281   21.577  303.709   37.729  294.156   26.303   17.333   1.0884   17.104   0.7689 0.2284126 1.332583 
1 1 1   19   21    2 o   18.272   0.6695  341.234   22.807  323.945   39.786  349.695   27.833   17.893   1.1118   18.650   0.7462 -0.7576981 1.338983 
1 1 1   19   21    3 o   11.688   0.6166  137.654   14.286  114.412   19.787  162.960   20.646   10.651   0.9289   12.724   0.8113 -2.073215 1.233292 
1 1 1   19   21    4 o   18.525   0.5225  345.413   19.337  335.057   27.712  355.240   26.996   18.252   0.7592   18.799   0.7180 -0.5474205 1.044934 
1 1 1   19   21    5 o   11.851   0.6003  141.306   14.178  143.302   20.998  139.633   19.221   11.924   0.8805   11.777   0.8161 0.1471920 1.200511 
1 1 1   19   21    6 o   23.957   0.5278  576.231   25.267  605.554   36.609  549.556   34.917   24.538   0.7460   23.376   0.7469 1.162266 1.055584 
1 1 1   19   21    7 o   21.943   0.5321  484.441   23.327  482.192   33.759  486.496   32.271   21.891   0.7711   21.995   0.7336 -0.1038818 1.064291 
1 1 1   19   21    8 o   3.0706   0.9002  -3.9099   10.542 -25.1549   16.223   11.619   13.870   2.3648   1.1413   3.7763   1.3925 -1.411542 1.800436 
1 1 1   19   21    9 o   24.240   0.5353  590.940   25.933  599.487   37.498  583.104   35.904   24.406   0.7682   24.075   0.7457 0.3313560 1.070594 
1 1 1   19   21   10 o   8.4537   0.7794   71.286   12.986   90.798   19.627   56.094   17.318   9.4730   1.0359   7.4343   1.1648 2.038702 1.558797 
1 1 1   19   21   11 o   28.277   0.5516  804.849   31.183  810.716   44.864  799.364   43.373   28.374   0.7906   28.180   0.7696 0.1942406 1.103281 
1 1 1   19   21   12 o   25.188   0.6883  651.039   32.600  671.497   40.179  611.623   55.772   25.825   0.7779   24.552   1.1358 1.272789 1.376655 
1 1 1   19   21   13 o   7.7096   0.9457   63.129   13.836   42.681   19.501   83.853   19.632   6.3231   1.5533   9.0961   1.0792 -2.772972 1.891358 
1 1 1   19   21   14 o   23.700   0.5536  565.769   26.238  571.291   37.155  560.276   37.057   23.816   0.7800   23.584   0.7856 0.2319298 1.107107 
1 1 1   19   21   15 o   4.4069   1.1018   14.168   13.162  -0.0057   18.145   29.908   19.121   3.4538   1.4774   5.3600   1.6349 -1.906208 2.203577 
1 1 1   19   21   16 o   9.2642   0.9612   84.048   17.072   75.278   20.907  101.598   29.576   8.5929   1.2165   9.9355   1.4884 -1.342653 1.922311 
1 1 1   19   21   17 o   18.219   0.7162  338.155   24.562  341.506   30.130  331.516   42.410   18.397   0.8189   18.041   1.1754 0.3560085 1.432479 
1 1 1   19   21   18 o   25.899   0.6812  673.504   33.556  659.870   41.302  699.978   57.554   25.568   0.8077   26.231   1.0971 -0.6625805 1.362320 
1 1 1   19   21   19 o   8.2881   1.0792   65.151   16.846   45.147   20.604  105.489   29.257   6.4682   1.6013   10.108   1.4472 -3.639793 2.158363 
1 1 1   19   21   20 o   7.2134   1.1638   57.987   16.381   66.018   20.596   44.160   27.024   8.0195   1.2841   6.4073   1.9412 1.612210 2.327521 
1 1 1   19   21   21 o   11.521   0.8700  135.056   19.100  132.482   23.579  139.970   32.572   11.405   1.0337   11.636   1.3996 -0.2303762 1.739971 
1 1 1   19   21   22 o   12.908   0.6870  170.315   17.605  146.848   24.896  193.787   24.899   11.999   1.0374   13.817   0.9010 -1.818172 1.374069 
1 1 1   19   21   23 o   4.9420   1.2918   22.073   16.280   24.333   19.599   17.041   29.243   4.9207   1.6696   4.9633   1.9716 -0.4266596E-01 2.583562 
1 1 1   19   21   24 o   7.6393   1.2572   65.052   17.803   67.195   21.070   59.705   33.285   8.0352   1.3111   7.2434   2.1454 0.7918029 2.514329 
1 1 1   19   21   25 o   13.958   0.8259  200.264   21.455  197.900   25.934  205.393   38.194   13.914   0.9319   14.003   1.3638 -0.8855915E-01 1.651788 
1 1 1   19   21   26 o   4.1241   1.2139   7.8319   16.178  -5.1523   29.430   13.455   19.367   4.0687   1.8073   4.1796   1.6210 -0.1109219 2.427774 
1 1 1   19   21   27 o   9.5213   1.0314   86.835   18.100  134.223   33.398   67.130   21.537   11.198   1.4912   7.8445   1.4252 3.353541 2.062762 
1 1 1   19   21   28 o   16.990   0.7859  311.642   24.092  273.256   43.247  328.914   29.010   16.042   1.3479   17.938   0.8086 -1.895273 1.571850 
1 1 1   19   21   29 o   17.081   0.6026  300.413   20.524  275.459   29.122  325.039   28.930   16.354   0.8904   17.808   0.8123 -1.454378 1.205214 
1 1 1   19   21   30 o   7.4972   0.9656   62.119   13.946   62.947   19.750   61.296   19.694   7.5521   1.3575   7.4423   1.3737 0.1098390 1.931293 
1 1 1   19   21   31 o   9.3125   0.9463   90.596   17.121  113.141   28.686   78.122   21.338   10.125   1.4166   8.4998   1.2552 1.625519 1.892689 
1 1 1   19   21   32 o   3.8632   1.1383   8.6679   14.768  -1.1332   24.025   14.621   18.723   3.6677   1.6309   4.0587   1.5884 -0.3909783 2.276565 
1 1 1   19   21   33 f   9.1402   0.9979   92.639   17.812  100.831   28.828   87.581   22.654   9.3654   1.5391   8.9150   1.2706 0.4503183 1.995769 
1 1 1   19   21   34 o   5.9486   1.2277   44.807   17.033   66.188   23.795   22.340   24.392   7.3199   1.6632   4.5773   1.8062 2.742632 2.455347 
1 1 1   19   21   35 o   11.764   0.9406  158.828   21.905  183.499   31.187  134.806   30.774   12.788   1.2194   10.741   1.4326 2.047170 1.881258 
1 1 1   19   21   36 o   8.4813   1.1942   91.571   19.821  122.056   29.016   64.900   27.141   10.132   1.4318   6.8301   1.9115 3.302378 2.388303 
1 1 1   19   22    0 o   24.718   0.7134  615.244   35.132  639.940   52.427  595.115   47.331   25.158   1.0419   24.278   0.9748 0.8804951 1.426843 
1 1 1   19   22    1 o   16.816   0.7350  284.336   24.393  295.480   38.002  276.527   31.812   17.081   1.1124   16.551   0.9610 0.5305462 1.470015 
1 1 1   19   22    2 o   6.6863   1.1722   49.799   15.135   38.486   26.662   55.179   18.385   6.1155   1.9409   7.2571   1.3151 -1.141546 2.344465 
1 1 1   19   22    3 o   21.271   0.6146  463.708   25.164  487.116   32.021  425.904   40.693   22.010   0.7274   20.532   0.9910 1.477720 1.229284 
1 1 1   19   22    4 o   19.595   0.6097  388.012   23.232  391.436   29.655  382.570   37.380   19.725   0.7517   19.464   0.9602 0.2614021 1.219464 
1 1 1   19   22    5 o   12.614   0.6881  165.569   16.761  185.454   21.944  137.721   25.968   13.570   0.8085   11.658   1.1138 1.912701 1.376281 
1 1 1   19   22    6 o   25.091   0.5366  633.594   26.926  627.049   38.226  640.040   37.934   24.961   0.7657   25.221   0.7520 -0.2600956 1.073244 
1 1 1   19   22    7 o   20.657   0.5438  429.434   22.463  439.769   31.983  419.371   31.557   20.903   0.7650   20.412   0.7730 0.4919186 1.087561 
1 1 1   19   22    8 o   9.0867   1.1165   77.849   17.222   70.026   19.602  104.315   36.055   8.3041   1.1803   9.8692   1.8956 -1.565078 2.232968 
1 1 1   19   22    9 o   19.170   0.7188  345.209   25.279  309.755   29.645  439.698   48.395   17.529   0.8456   20.811   1.1627 -3.281715 1.437678 
1 1 1   19   22   10 o   11.915   0.7711  137.509   17.793  120.136   22.062  169.838   30.096   10.897   1.0123   12.932   1.1636 -2.035456 1.542295 
1 1 1   19   22   11 o   13.700   0.7633  193.360   19.730  200.296   24.437  180.372   33.440   14.091   0.8671   13.309   1.2563 0.7823763 1.526509 
1 1 1   19   22   12 o   7.4690   1.1169   63.946   15.637   75.339   19.289   42.103   26.708   8.6158   1.1194   6.3222   1.9330 2.293599 2.233708 
1 1 1   19   22   13 o   30.639   0.7092  958.338   40.781  973.853   49.968  927.388   70.573   31.081   0.8038   30.196   1.1686 0.8851585 1.418358 
1 1 1   19   22   14 o   14.702   0.7695  225.213   21.096  236.723   25.961  202.837   36.196   15.314   0.8477   14.090   1.2845 1.223660 1.538965 
1 1 1   19   22   15 o   18.799   0.7060  359.378   25.087  362.067   30.880  354.157   43.023   18.944   0.8150   18.654   1.1532 0.2899170 1.412091 
1 1 1   19   22   16 o   10.509   0.9005  113.734   17.841  115.416   21.960  110.468   30.597   10.664   1.0296   10.353   1.4777 0.3111448 1.801009 
1 1 1   19   22   17 o   11.857   0.9082  155.661   19.374  177.831   23.941  113.603   32.976   13.253   0.9032   10.462   1.5760 2.791099 1.816478 
1 1 1   19   22   18 o   17.719   0.5899  317.470   20.898  325.515   29.527  309.395   29.582   17.946   0.8226   17.491   0.8456 0.4552708 1.179754 
1 1 1   19   22   19 o   4.8463   1.1309   21.647   13.659   35.988   19.427   7.6253   19.209   5.7863   1.6164   3.9064   1.5820 1.879876 2.261753 
1 1 1   19   22   20 o   4.1826   1.1361   13.056   13.354   12.880   18.675   13.239   19.102   4.1581   1.5975   4.2071   1.6158 -0.4900646E-01 2.272175 
1 1 1   19   22   21 o   18.454   0.5878  345.080   21.692  348.280   30.792  341.927   30.564   18.539   0.8305   18.369   0.8320 0.1702900 1.175512 
1 1 1   19   22   22 o   7.6437   1.0048   63.107   14.819   47.800   21.159   77.843   20.761   6.6009   1.6158   8.6864   1.1950 -2.085528 2.009694 
1 1 1   19   22   23 o   7.6861   1.2344   60.136   17.133   52.197   20.160   80.778   32.507   6.9181   1.5003   8.4540   1.9607 -1.535902 2.468799 
1 1 1   19   22   24 o   7.4732   1.2620   57.824   17.346   50.144   20.579   76.670   32.235   6.7490   1.5564   8.1974   1.9869 -1.448368 2.523912 
1 1 1   19   22   25 o   6.6648   1.3119   43.807   17.081   32.324   20.245   72.173   31.820   5.4342   1.6865   7.8954   2.0099 -2.461235 2.623743 
1 1 1   19   22   26 f   17.319   0.7593  304.073   24.484  330.248   44.147  292.446   29.424   17.739   1.2443   16.898   0.8706 0.8416328 1.518676 
1 1 1   19   22   27 o   9.5594   1.0769  102.916   18.482   90.387   31.690  109.375   22.753   8.8759   1.8453   10.243   1.1107 -1.366826 2.153797 
1 1 1   19   22   28 o   4.6071   1.2533   18.824   15.268   17.039   28.681   19.529   18.037   4.7773   1.9336   4.4369   1.5950 0.3404503 2.506569 
1 1 1   19   22   29 o   5.0028   0.9375   22.940   13.050   55.664   17.864 -14.5094   19.110   7.1152   1.3034   2.8905   1.3479 4.224726 1.874992 
1 1 1   19   22   30 o   7.4392   0.9830   62.306   14.087   63.736   19.987   60.895   19.858   7.5332   1.3774   7.3451   1.4029 0.1880760 1.966037 
1 1 1   19   22   31 o   3.1309   0.9963  -4.4424   13.022 -10.6945   20.825  -0.4284   16.686   3.1129   1.4361   3.1489   1.3813 -0.3607440E-01 1.992591 
1 1 1   19   22   32 o   16.501   0.7316  297.309   22.617  268.385   38.190  312.931   28.068   15.666   1.2189   17.336   0.8095 -1.669767 1.463234 
1 1 1   19   22   33 o   8.2632   1.0662  103.373   16.895   25.015   28.600  145.375   20.939   4.8078   1.9362   11.719   0.8934 -6.910910 2.132367 
1 1 1   19   22   34 o   6.5999   1.2376   55.288   16.275   61.499   26.287   51.427   20.724   6.7886   1.8744   6.4111   1.6166 0.3775153 2.475245 
1 1 1   19   22   35 o   14.596   0.7300  230.810   20.196  224.134   24.808  243.929   34.777   14.491   0.8560   14.701   1.1828 -0.2101917 1.460069 
1 1 1   19   23    0 o   2.9710   0.9466 -17.2432   10.092   8.3290   21.380 -24.5752   11.448   4.1367   1.6712   1.8053   0.8897 2.331400 1.893252 
1 1 1   19   23    1 o   21.724   0.6459  467.714   26.402  501.419   46.642  451.822   32.028   22.259   1.0477   21.190   0.7557 1.068995 1.291833 
1 1 1   19   23    2 o   14.148   0.7336  206.421   18.842  193.038   34.298  212.207   22.550   13.777   1.2448   14.519   0.7766 -0.7423210 1.467125 
1 1 1   19   23    3 o   16.432   0.7706  271.784   25.325  271.784   25.325   0.0000   0.0000   16.432   0.7706  ?   ?       ?      ? 
1 1 1   19   23    4 o   11.643   0.8800  136.721   20.491  136.721   20.491   0.0000   0.0000   11.643   0.8800  ?   ?       ?      ? 
1 1 1   19   23    5 o   14.031   0.8167  198.340   22.918  198.340   22.918   0.0000   0.0000   14.031   0.8167  ?   ?       ?      ? 
1 1 1   19   23    6 o   11.239   0.9225  127.531   20.735  127.531   20.735   0.0000   0.0000   11.239   0.9225  ?   ?       ?      ? 
1 1 1   19   23    7 o   16.382   0.8022  270.337   26.282  270.337   26.282   0.0000   0.0000   16.382   0.8022  ?   ?       ?      ? 
1 1 1   19   23    8 o   15.884   0.8201  254.277   26.052  254.277   26.052   0.0000   0.0000   15.884   0.8201  ?   ?       ?      ? 
1 1 1   19   23    9 o   4.8632   1.5748   23.745   17.487   23.745   17.487   0.0000   0.0000   4.8632   1.5748  ?   ?       ?      ? 
1 1 1   19   23   10 o   11.371   0.9608  130.744   21.849  130.744   21.849   0.0000   0.0000   11.371   0.9608  ?   ?       ?      ? 
1 1 1   19   23   11 o   5.2435   1.5968   28.620   18.251   28.620   18.251   0.0000   0.0000   5.2435   1.5968  ?   ?       ?      ? 
1 1 1   19   23   12 o   3.9862   1.1680   5.1265   15.409   16.359   17.148 -41.9702   35.114   4.3106   1.5545   3.6619   1.7435 0.6486652 2.335913 
1 1 1   19   23   13 o   10.023   1.2273  124.077   18.883  138.509   21.581   76.934   39.005   11.703   0.9221   8.3440   2.2748 3.358694 2.454565 
1 1 1   19   23   14 o   27.110   0.5695  741.755   30.836  693.874   43.319  790.943   43.906   26.216   0.8262   28.003   0.7839 -1.787003 1.138930 
1 1 1   19   23   15 o   6.5950   1.1125   46.845   14.381   47.118   19.111   46.488   21.837   6.6320   1.4785   6.5581   1.6626 0.7389832E-01 2.224953 
1 1 1   19   23   16 o   15.745   0.6302  250.787   19.838  242.539   27.603  259.598   28.530   15.477   0.8917   16.013   0.8909 -0.5352306 1.260478 
1 1 1   19   23   17 o   17.748   0.5890  318.986   20.874  299.390   29.608  338.349   29.432   17.199   0.8608   18.298   0.8043 -1.098736 1.178028 
1 1 1   19   23   18 o   16.039   0.6026  260.514   19.324  269.038   27.421  252.105   27.235   16.302   0.8410   15.776   0.8632 0.5264683 1.205175 
1 1 1   19   23   19 o   12.969   0.6817  171.753   17.529  145.082   24.614  199.201   24.970   11.928   1.0318   14.011   0.8911 -2.083280 1.363329 
1 1 1   19   23   20 o   11.521   0.7404  136.630   16.821  109.839   23.597  164.306   23.983   10.342   1.1409   12.701   0.9441 -2.359591 1.480885 
1 1 1   19   23   21 o   12.081   0.7053  149.490   16.984  134.481   23.842  164.954   24.201   11.453   1.0409   12.710   0.9520 -1.256973 1.410596 
1 1 1   19   23   22 o   12.731   0.6767  165.770   17.228  168.633   24.487  162.965   24.244   12.841   0.9535   12.621   0.9605 0.2196922 1.353370 
1 1 1   19   23   23 o   15.212   0.7645  231.901   22.164  217.327   27.117  261.230   38.467   14.573   0.9304   15.851   1.2134 -1.278090 1.529051 
1 1 1   19   23   24 o   5.3934   1.3222   25.859   16.491   17.031   19.726   46.358   30.057   4.3984   1.6529   6.3885   2.0643 -1.990077 2.644492 
1 1 1   19   23   25 o   4.3125   1.2458   10.730   15.734   9.1026   18.680   14.704   29.186   3.8715   1.5628   4.7536   1.9407 -0.8821223 2.491678 
1 1 1   19   23   26 o   5.8383   1.3181   37.048   16.486   43.500   29.367   34.079   19.922   6.1616   2.0433   5.5150   1.6658 0.6465726 2.636267 
1 1 1   19   23   27 o   11.700   0.9044  148.859   19.172  136.997   34.544  154.141   23.048   11.195   1.5428   12.204   0.9442 -1.009118 1.808788 
1 1 1   19   23   28 o   7.4744   1.2110   60.840   16.752   78.789   30.105   52.789   20.162   8.1323   1.8874   6.8166   1.5179 1.315612 2.422003 
1 1 1   19   23   29 o   5.8049   1.0711   39.014   13.437   21.023   18.885   57.462   19.123   4.4804   1.6290   7.1293   1.3911 -2.648869 2.142137 
1 1 1   19   23   30 o   5.8538   1.0970   40.328   13.265   49.849   18.990   31.254   18.538   6.5499   1.4840   5.1576   1.6160 1.392300 2.194012 
1 1 1   19   23   31 o   4.8063   1.1806   22.149   14.062   43.220   23.459   10.332   17.568   5.8841   1.8137   3.7285   1.5119 2.155552 2.361195 
1 1 1   19   23   32 o   3.4707   1.0614   4.0831   13.467  -4.6247   22.728   8.7945   16.718   3.3889   1.5395   3.5525   1.4617 -0.1635447 2.122824 
1 1 1   19   23   33 o   4.1909   1.1187   14.106   13.414   34.669   21.478   0.9538   17.177   5.2071   1.7479   3.1746   1.3968 2.032501 2.237414 
1 1 1   19   23   34 o   5.1919   1.2189   32.710   14.421   48.375   24.248   24.137   17.939   5.9311   1.8466   4.4526   1.5917 1.478490 2.437873 
1 1 1   19   24    0 o   12.204   0.8654  151.595   21.097  148.289   30.365  154.680   29.333   12.069   1.2579   12.338   1.1887 -0.2690029 1.730721 
1 1 1   19   24    1 o   13.405   0.9066  180.970   24.123  166.802   31.819  200.121   36.993   12.803   1.2426   14.008   1.3205 -1.204857 1.813224 
1 1 1   19   24    2 o   23.518   0.7873  560.589   36.975  554.562   50.812  567.373   53.906   23.391   1.0861   23.644   1.1400 -0.2526054 1.574548 
1 1 1   19   24    3 o   17.817   0.7400  333.739   23.299  349.483   27.570  294.404   43.579   18.636   0.7397   16.998   1.2819 1.638037 1.480032 
1 1 1   19   24    4 o   6.8584   1.2889   46.336   15.385   43.504   17.236   57.432   34.122   6.4065   1.3855   7.3102   2.1738 -0.9036317 2.577818 
1 1 1   19   24    5 o   15.273   0.7496  208.417   20.590  177.475   23.693  303.897   41.620   13.260   0.8934   17.286   1.2038 -4.026198 1.499134 
1 1 1   19   24    6 o   19.557   0.7348  381.022   25.769  373.159   30.211  402.020   49.368   19.247   0.7849   19.868   1.2424 -0.6212482 1.469548 
1 1 1   19   24    7 o   18.878   0.7483  355.680   25.152  349.093   29.375  373.773   48.686   18.613   0.7891   19.144   1.2716 -0.5307388 1.496547 
1 1 1   19   24    8 f   28.045   0.6894  752.496   36.110  682.422   43.041  919.044   66.355   26.009   0.8274   30.081   1.1029 -4.072294 1.378800 
1 1 1   19   24    9 o   10.725   0.9768  116.480   20.952  116.480   20.952   0.0000   0.0000   10.725   0.9768  ?   ?       ?      ? 
1 1 1   19   24   10 o   12.655   0.7912  151.512   18.908  131.112   22.677  198.051   34.251   11.376   0.9967   13.934   1.2291 -2.558336 1.582412 
1 1 1   19   24   11 o   10.564   1.0142  126.253   18.021  140.567   21.635   93.816   32.568   11.789   0.9176   9.3385   1.8091 2.450152 2.028484 
1 1 1   19   24   12 o   7.2444   1.1127   52.930   15.355   40.990   19.261   73.754   25.436   6.1771   1.5590   8.3116   1.5881 -2.134543 2.225398 
1 1 1   19   24   13 o   16.964   0.6740  282.537   22.116  257.918   27.477  327.831   37.270   15.969   0.8603   17.958   1.0377 -1.988866 1.347928 
1 1 1   19   24   14 o   12.242   0.7836  150.127   18.571  142.749   23.244  163.149   30.882   11.858   0.9801   12.625   1.2230 -0.7667465 1.567272 
1 1 1   19   24   15 o   14.686   0.7627  215.459   21.166  206.958   25.768  233.091   37.112   14.291   0.9015   15.082   1.2304 -0.7903109 1.525330 
1 1 1   19   24   16 o   23.272   0.6747  538.746   30.095  512.033   37.144  589.787   51.344   22.496   0.8256   24.049   1.0675 -1.553436 1.349487 
1 1 1   19   24   17 f   6.7864   1.1653   38.903   16.007   16.999   19.132   90.016   29.225   4.4353   1.6354   9.1374   1.6604 -4.702059 2.330566 
1 1 1   19   24   18 o   19.732   0.6918  381.586   26.043  349.410   31.778  447.396   45.447   18.557   0.8562   20.906   1.0869 -2.349297 1.383658 
1 1 1   19   24   19 o   19.178   0.5905  373.296   22.636  356.606   31.569  390.957   32.473   18.735   0.8425   19.622   0.8275 -0.8870659 1.180931 
1 1 1   19   24   20 o   4.5993   1.0669   17.690   13.631   38.189   18.306  -7.8185   20.421   5.9037   1.5358   3.2950   1.4815 2.608678 2.133897 
1 1 1   19   24   21 o   9.2097   0.9334   93.324   15.928  115.942   21.627   66.510   23.547   10.626   1.0176   7.7933   1.5651 2.832921 1.866804 
1 1 1   19   24   22 o   15.415   0.7679  238.787   22.307  225.947   27.017  266.288   39.539   14.857   0.9092   15.973   1.2377 -1.115482 1.535775 
1 1 1   19   24   23 o   6.6628   1.4382   51.223   21.305   62.137   29.781   39.781   30.491   7.3093   1.9856   6.0163   2.0812 1.292938 2.876494 
1 1 1   19   24   24 o   6.4384   1.2968   44.948   16.393   40.687   19.537   55.087   30.136   6.0190   1.5967   6.8577   2.0438 -0.8387547 2.593530 
1 1 1   19   24   25 o   6.7896   1.4436   53.843   21.753   70.324   31.330   38.505   30.225   7.6957   2.0127   5.8835   2.0700 1.812216 2.887182 
1 1 1   19   24   26 o   10.803   0.9105  121.469   18.459  133.582   32.801  115.855   22.330   11.078   1.4804   10.527   1.0606 0.5509729 1.821100 
1 1 1   19   24   27 o   9.4039   1.0359   96.411   17.496  102.465   31.579   93.729   21.017   9.3913   1.7455   9.4166   1.1160 -0.2531338E-01 2.071783 
1 1 1   19   24   28 o   5.3961   0.9908   31.660   13.023   59.758   18.430   3.6369   18.406   7.3121   1.3083   3.4801   1.4884 3.831983 1.981618 
1 1 1   19   24   29 o   5.2967   1.1085   33.028   12.770   26.321   18.190   39.546   17.930   4.7949   1.6085   5.7984   1.5256 -1.003485 2.216925 
1 1 1   19   24   30 o   4.6687   1.0673   22.869   12.795   5.3506   18.014   40.704   18.177   3.4951   1.4829   5.8423   1.5355 -2.347209 2.134678 
1 1 1   19   24   31 o   11.823   0.6841  149.487   16.168  155.396   23.022  143.737   22.710   12.064   0.9542   11.582   0.9804 0.4818153 1.368111 
1 1 1   19   24   32 o   5.1612   1.1826   28.469   14.198   54.333   24.057   14.647   17.587   6.4287   1.7998   3.8936   1.5346 2.535163 2.365218 
1 1 1   19   24   33 o   6.3875   1.1586   48.022   14.993   78.376   25.008   30.991   18.733   7.8524   1.6451   4.9227   1.6319 2.929686 2.317189 
1 1 1   19   25    0 f   16.049   0.7831  261.360   25.130  269.647   35.779  253.293   35.303   16.303   1.0974   15.796   1.1175 0.5062971 1.566167 
1 1 1   19   25    1 o   11.554   0.9908  135.198   22.759  117.786   30.514  157.027   34.165   10.721   1.4231   12.388   1.3790 -1.666864 1.981615 
1 1 1   19   25    2 o   4.7554   1.3154   13.996   18.223   7.1645   24.432   22.561   27.357   4.2936   1.7668   5.2172   1.9493 -0.9235721 2.630871 
1 1 1   19   25    3 o   9.1117   1.1099   87.598   16.537   88.056   18.885   86.090   34.242   9.3231   1.0128   8.9003   1.9752 0.4227495 2.219745 
1 1 1   19   25    4 o   24.350   0.6835  570.672   30.501  530.552   35.926  674.242   57.724   22.942   0.7830   25.757   1.1206 -2.814323 1.366993 
1 1 1   19   25    5 o   17.705   0.5728  314.526   20.204  278.380   27.584  356.358   29.675   16.609   0.8304   18.800   0.7892 -2.191008 1.145600 
1 1 1   19   25    6 o   5.0225   1.1376   23.757   12.890   16.541   16.482   35.123   20.684   4.2861   1.5264   5.7588   1.6872 -1.472704 2.275190 
1 1 1   19   25    7 o   29.654   0.5569  886.702   33.018  883.565   47.151  889.721   46.251   29.600   0.7965   29.708   0.7784 -0.1085224 1.113706 
1 1 1   19   25    8 o   10.400   0.7299  112.913   14.696   84.345   21.420  138.316   20.199   9.0979   1.1772   11.701   0.8631 -2.603284 1.459726 
1 1 1   19   25    9 o   3.9071   0.9934   4.1474   12.215 -19.3970   17.158   28.341   17.393   2.6183   1.2385   5.1959   1.5536 -2.577616 1.986820 
1 1 1   19   25   10 o   11.208   0.7474  126.441   16.642  108.206   22.400  148.904   24.862   10.310   1.0863   12.106   1.0268 -1.795864 1.494803 
1 1 1   19   25   11 o   17.735   0.5948  317.130   20.972  271.880   28.868  367.702   30.519   16.390   0.8807   19.081   0.7997 -2.690666 1.189593 
1 1 1   19   25   12 o   3.6813   1.0761   2.6372   13.040  -4.5322   17.262   12.167   19.902   3.1543   1.3935   4.2082   1.6402 -1.053981 2.152179 
1 1 1   19   25   13 o   4.7638   1.1140   20.761   13.159   7.9708   18.278   34.523   18.960   3.8538   1.5493   5.6738   1.6011 -1.820027 2.227952 
1 1 1   19   25   14 o   7.8789   0.9608   66.006   14.342   42.972   19.816   91.346   20.784   6.2999   1.5765   9.4580   1.0987 -3.158091 1.921610 
1 1 1   19   25   15 o   4.5642   1.1843   9.5172   14.778  -4.7823   18.246   36.782   25.195   3.2318   1.4299   5.8965   1.8883 -2.664687 2.368641 
1 1 1   19   25   16 o   12.354   0.8014  149.825   18.993  134.463   23.284  180.370   32.833   11.479   1.0142   13.229   1.2410 -1.749926 1.602713 
1 1 1   19   25   17 o   11.709   0.8424  135.971   18.917  123.387   23.215  160.838   32.635   10.972   1.0580   12.446   1.3111 -1.473921 1.684710 
1 1 1   19   25   18 o   12.277   0.8419  159.255   19.337  166.426   23.852  145.505   33.028   12.767   0.9341   11.788   1.4010 0.9798040 1.683835 
1 1 1   19   25   19 o   5.9989   1.1914   27.686   15.833   6.9478   18.997   74.856   28.651   3.8130   1.5622   8.1847   1.7993 -4.371655 2.382855 
1 1 1   19   25   20 o   5.0651   1.2646   25.521   15.394   25.916   18.791   24.715   26.846   4.9663   1.6339   5.1639   1.9307 -0.1975636 2.529245 
1 1 1   19   25   21 f   4.7595   1.2018   22.320   15.490   32.576   18.410  -2.5439   28.664   5.4321   1.5918   4.0869   1.8010 1.345261 2.403690 
1 1 1   19   25   22 o   6.1645   1.2826   44.023   16.512   47.572   19.922   36.236   29.513   6.5300   1.5488   5.7989   2.0449 0.7311487 2.565266 
1 1 1   19   25   23 o   4.6854   1.2628   19.790   15.761   21.407   18.977   16.196   28.296   4.6173   1.6385   4.7535   1.9218 -0.1362715 2.525503 
1 1 1   19   25   24 o   8.7548   1.0256   76.805   16.994   65.458   20.420  102.366   30.649   7.8424   1.3019   9.6672   1.5852 -1.824830 2.051295 
1 1 1   19   25   25 f   11.836   1.0457  153.090   24.731  147.545   35.205  158.492   34.750   11.598   1.5177   12.075   1.4390 -0.4765730 2.091424 
1 1 1   19   25   26 o   8.7070   1.2954   90.468   21.878   76.016   30.657  105.467   31.231   7.8820   1.9544   9.5320   1.7006 -1.650033 2.590703 
1 1 1   19   25   27 o   6.7684   1.2757   55.043   17.045   60.277   28.695   52.190   21.187   6.8980   1.9777   6.6388   1.6119 0.2591977 2.551341 
1 1 1   19   25   28 o   5.2548   1.1608   32.671   13.465   31.904   17.933   33.662   20.388   5.2007   1.5826   5.3090   1.6985 -0.1083021 2.321554 
1 1 1   19   25   29 o   5.3069   1.1668   34.231   13.686   35.278   18.460   32.953   20.392   5.4041   1.5970   5.2096   1.7015 0.1944695 2.333546 
1 1 1   19   25   30 o   15.606   0.6237  258.948   19.358  284.405   27.104  232.441   27.657   16.447   0.8240   14.764   0.9367 1.683265 1.247497 
1 1 1   19   25   31 o   4.8501   1.1667   29.214   13.466   28.663   17.916   29.929   20.414   4.8142   1.5959   4.8860   1.7022 -0.7180405E-01 2.333359 
1 1 1   19   26    0 o   18.327   0.7804  344.379   28.309  294.502   40.628  391.449   39.468   17.000   1.1949   19.654   1.0041 -2.653343 1.560776 
1 1 1   19   26    1 f   9.3884   0.9312   86.590   17.072  107.612   28.121   74.321   21.484   10.246   1.3723   8.5312   1.2591 1.714475 1.862441 
1 1 1   19   26    2 o   13.926   0.7962  208.167   20.466  165.273   34.349  231.775   25.483   12.701   1.3523   15.152   0.8409 -2.451699 1.592390 
1 1 1   19   26    3 o   5.2051   1.0496   29.389   12.584   42.319   16.207   9.7633   19.967   6.3176   1.3250   4.0927   1.6281 2.224945 2.099142 
1 1 1   19   26    4 o   28.700   0.5553  830.966   31.822  770.340   44.651  893.541   45.362   27.629   0.8080   29.772   0.7618 -2.142426 1.110548 
1 1 1   19   26    5 o   25.265   0.5520  643.620   27.863  602.751   38.939  686.503   39.887   24.439   0.7967   26.091   0.7644 -1.652138 1.104080 
1 1 1   19   26    6 o   18.312   0.5730  338.237   20.971  328.029   29.015  349.401   30.343   18.024   0.8049   18.599   0.8157 -0.5754757 1.145977 
1 1 1   19   26    7 o   21.504   0.5617  466.603   24.145  446.256   33.681  488.114   34.631   21.021   0.8011   21.988   0.7875 -0.9674263 1.123373 
1 1 1   19   26    8 o   14.325   0.6017  207.780   17.205  202.977   24.951  212.134   23.757   14.161   0.8810   14.489   0.8199 -0.3275518 1.203435 
1 1 1   19   26    9 o   16.524   0.5740  275.621   18.956  290.576   27.255  261.609   26.382   16.959   0.8036   16.088   0.8199 0.8708706 1.148026 
1 1 1   19   26   10 o   38.261   0.6094  1482.82   46.603  1439.27   66.392  1525.11   65.431   37.697   0.8806   38.825   0.8426 -1.128597 1.218808 
1 1 1   19   26   11 o   19.953   0.5828  403.951   23.018  332.883   32.092  479.256   33.035   18.123   0.8854   21.784   0.7582 -3.661221 1.165695 
1 1 1   19   26   12 o   7.3957   1.0358   56.030   14.937   40.118   19.578   78.196   23.107   6.0854   1.5908   8.7059   1.3271 -2.620464 2.071630 
1 1 1   19   26   13 o   14.905   0.6284  225.139   18.719  214.263   25.913  237.005   27.069   14.529   0.8918   15.282   0.8856 -0.7531557 1.256853 
1 1 1   19   26   14 o   5.2205   1.1372   28.636   13.254   21.775   18.697   35.566   18.792   4.7155   1.6298   5.7254   1.5864 -1.009857 2.274410 
1 1 1   19   26   15 o   17.015   0.5875  293.966   19.990  303.086   28.516  285.155   28.029   17.277   0.8253   16.754   0.8365 0.5223236 1.175074 
1 1 1   19   26   16 f   7.0897   1.0194   54.462   13.961   57.730   19.829   51.249   19.661   7.3171   1.4061   6.8624   1.4763 0.4546528 2.038741 
1 1 1   19   26   17 o   3.6986   1.0751   6.1218   12.743   5.9623   17.322   6.3100   18.813   3.6310   1.4902   3.7661   1.5502 -0.1351337 2.150256 
1 1 1   19   26   18 o   4.6103   1.1430   19.956   13.772   30.215   18.603   7.5153   20.486   5.2780   1.6132   3.9425   1.6196 1.335445 2.285905 
1 1 1   19   26   19 o   6.5053   1.1131   47.068   14.310   46.340   19.718   47.878   20.800   6.4602   1.5466   6.5504   1.6012 -0.9014559E-01 2.226153 
1 1 1   19   26   20 o   16.097   0.6059  264.753   19.486  248.506   26.998  282.423   28.154   15.579   0.8665   16.616   0.8472 -1.037688 1.211838 
1 1 1   19   26   21 o   4.2242   1.0748   13.986   13.104   29.182   17.610  -4.8653   19.614   5.1494   1.5686   3.2989   1.4698 1.850514 2.149610 
1 1 1   19   26   22 o   9.9746   0.9282   98.064   17.496   83.773   20.992  130.583   31.666   8.9301   1.1753   11.019   1.4368 -2.089050 1.856322 
1 1 1   19   26   23 o   4.5115   1.2351   16.966   14.767   15.025   17.566   21.643   27.265   4.1127   1.5566   4.9103   1.9181 -0.7976227 2.470250 
1 1 1   19   26   24 o   3.8947   1.1627   4.7438   14.155   0.6025   16.714   15.250   26.622   3.2399   1.4023   4.5495   1.8550 -1.309591 2.325330 
1 1 1   19   26   25 o   5.4023   1.3615   31.845   19.470   15.645   27.119   49.077   27.969   4.5243   1.8616   6.2804   1.9873 -1.756092 2.723012 
1 1 1   19   26   26 o   9.6402   1.2206  110.441   22.571  141.399   32.467   81.484   31.400   11.236   1.4448   8.0445   1.9679 3.191366 2.441301 
1 1 1   19   26   27 o   5.5921   1.3919   37.451   19.987   52.332   28.731   23.498   27.822   6.3578   2.0144   4.8264   1.9213 1.531433 2.783753 
1 1 1   19   26   28 o   6.9273   1.2452   60.731   16.344   61.704   19.351   58.309   30.526   7.3074   1.3745   6.5472   2.0766 0.7601967 2.490311 
1 1 1   19   26   29 o   6.2301   1.2766   43.301   15.612   32.065   18.316   73.152   29.855   5.1003   1.6076   7.3600   1.9834 -2.259670 2.553109 
1 1 1   19   26   30 o   3.7488   1.1133   10.074   14.352   16.926   17.065  -6.4820   26.527   3.9900   1.5285   3.5076   1.6191 0.4824197 2.226607 
1 1 1   19   27    0 o   19.133   0.7042  388.657   24.594  327.225   42.971  418.584   29.992   17.892   1.2008   20.375   0.7360 -2.482508 1.408426 
1 1 1   19   27    1 o   17.285   0.7382  316.617   23.941  262.040   39.484  348.352   30.108   16.000   1.2338   18.570   0.8107 -2.569729 1.476326 
1 1 1   19   27    2 o   26.992   0.7180  775.560   35.546  644.308   61.297  842.060   43.631   25.093   1.2214   28.890   0.7551 -3.796930 1.435948 
1 1 1   19   27    3 o   9.9949   0.7336  100.225   14.563   87.256   19.393  116.996   22.053   9.2619   1.0469   10.728   1.0278 -1.466140 1.467155 
1 1 1   19   27    4 o   5.7437   1.0688   32.729   12.984   17.895   16.945   53.825   20.207   4.3933   1.5495   7.0941   1.4724 -2.700815 2.137508 
1 1 1   19   27    5 o   21.824   0.5500  480.185   23.962  441.340   33.251  522.154   34.562   20.902   0.7954   22.745   0.7598 -1.843311 1.099965 
1 1 1   19   27    6 o   7.1407   1.0002   53.240   13.645   46.654   17.793   62.643   21.260   6.6100   1.3900   7.6714   1.4385 -1.061432 2.000334 
1 1 1   19   27    7 o   10.424   0.7614  110.171   15.759  105.777   20.893  115.970   24.001   10.194   1.0247   10.655   1.1263 -0.4604921 1.522725 
1 1 1   19   27    8 o   8.3706   0.9162   74.640   14.319   48.963   19.952  101.916   20.563   6.7382   1.5170   10.003   1.0279 -3.264972 1.832450 
1 1 1   19   27    9 o   20.698   0.5458  432.510   22.570  444.061   32.797  422.120   31.107   20.957   0.7825   20.439   0.7610 0.5182171 1.091513 
1 1 1   19   27   10 o   10.539   0.9197  116.501   17.171  110.352   32.520  118.879   20.220   10.264   1.5841   10.814   0.9349 -0.5498123 1.839379 
1 1 1   19   27   11 o   2.7686   0.9102 -14.0420   11.982 -14.6208   15.704 -13.2355   18.536   2.5964   1.2144   2.9408   1.3561 -0.3444545 1.820394 
1 1 1   19   27   12 o   6.0486   1.0420   41.394   13.619   58.093   17.872   18.275   21.030   7.5059   1.1906   4.5913   1.7103 2.914563 2.083919 
1 1 1   19   27   13 o   6.6652   1.0875   48.442   14.138   47.261   18.962   49.920   21.215   6.5895   1.4755   6.7410   1.5980 -0.1514964 2.174982 
1 1 1   19   27   14 o   13.270   0.6463  179.563   17.111  163.202   23.820  197.006   24.595   12.638   0.9424   13.903   0.8845 -1.264988 1.292513 
1 1 1   19   27   15 o   14.997   0.6101  229.926   18.233  210.045   25.990  249.193   25.585   14.342   0.9061   15.652   0.8173 -1.309679 1.220220 
1 1 1   19   27   16 o   6.3881   1.0837   44.975   13.674   42.331   19.103   47.753   19.581   6.1902   1.5472   6.5860   1.5177 -0.3958664 2.167353 
1 1 1   19   27   17 o   10.634   0.7268  116.698   15.453  113.669   21.849  119.731   21.860   10.492   1.0412   10.776   1.0142 -0.2848558 1.453566 
1 1 1   19   27   18 o   10.286   0.7603  109.651   15.637  107.644   21.802  111.778   22.441   10.191   1.0696   10.381   1.0809 -0.1899920 1.520653 
1 1 1   19   27   19 o   17.449   0.5926  311.691   20.665  296.879   29.128  326.702   29.323   17.023   0.8555   17.875   0.8202 -0.8518543 1.185206 
1 1 1   19   27   20 o   8.5197   0.9671   80.299   15.146   44.876   20.834  120.003   22.057   6.2863   1.6399   10.753   1.0256 -4.466885 1.934206 
1 1 1   19   27   21 o   15.817   0.7515  264.459   22.278  271.297   27.389  251.092   38.297   16.247   0.8429   15.387   1.2444 0.8598261 1.502995 
1 1 1   19   27   22 o   12.466   0.8538  165.123   19.558  165.266   23.512  164.801   35.238   12.623   0.9313   12.309   1.4314 0.3144503 1.707694 
1 1 1   19   27   23 o   3.9667   1.1607   4.0236   14.400  -5.0770   17.376   23.978   25.730   3.0404   1.3669   4.8929   1.8762 -1.852439 2.321317 
1 1 1   19   27   24 o   6.0469   1.2386   44.877   15.404   46.944   18.538   40.264   27.689   6.3614   1.4842   5.7323   1.9833 0.6291175 2.477159 
1 1 1   19   27   25 o   7.2569   1.2192   58.963   17.014   86.314   28.936   44.512   21.033   8.4415   1.7705   6.0724   1.6767 2.369066 2.438421 
1 1 1   19   27   26 o   4.2772   1.2134   16.568   15.638   9.6795   26.858   20.102   19.235   4.1855   1.7942   4.3689   1.6341 -0.1833482 2.426813 
1 1 1   19   27   27 o   3.1865   1.0268  -5.9148   14.480 -23.6257   25.605   2.4129   17.558   3.0800   1.4726   3.2931   1.4312 -0.2131135 2.053551 
1 1 1   19   27   28 o   7.3645   0.9942   63.873   14.263   70.417   19.749   56.737   20.623   7.9160   1.2474   6.8131   1.5486 1.102931 1.988483 
1 1 1   19   27   29 o   10.224   0.8508  119.795   15.861   75.743   21.888  168.501   23.015   7.9368   1.4316   12.512   0.9197 -4.575407 1.701572 
1 1 1   19   28    0 o   5.6281   1.1951   34.984   15.279   16.491   25.635   45.172   19.028   4.7797   1.8619   6.4766   1.4987 -1.696879 2.390123 
1 1 1   19   28    1 o   27.883   0.6754  785.979   35.506  800.693   61.698  778.693   43.416   28.007   1.1015   27.760   0.7820 0.2468929 1.350834 
1 1 1   19   28    2 o   4.5023   1.2312   13.663   15.829   22.046   23.940   7.1514   21.098   4.9836   1.8307   4.0211   1.6468 0.9624543 2.462363 
1 1 1   19   28    3 o   18.135   0.5704  331.029   20.576  285.781   28.134  383.063   30.170   16.801   0.8373   19.469   0.7748 -2.667690 1.140768 
1 1 1   19   28    4 o   6.3771   1.0141   41.541   13.141   25.837   17.438   62.177   19.990   4.9837   1.5683   7.7705   1.2863 -2.786839 2.028287 
1 1 1   19   28    5 o   4.2391   1.1125   15.111   12.458   15.045   16.412   15.201   19.137   4.1539   1.5173   4.3243   1.6275 -0.1703510 2.225059 
1 1 1   19   28    6 o   5.5084   1.1227   32.710   12.984   34.224   17.018   30.602   20.083   5.6321   1.4884   5.3847   1.6812 0.2473288 2.245371 
1 1 1   19   28    7 o   8.6550   0.8138   76.867   14.050   76.873   19.205   76.861   20.609   8.6633   1.1084   8.6467   1.1917 0.1665306E-01 1.627510 
1 1 1   19   28    8 o   13.939   0.6223  197.382   17.345  192.784   24.219  202.223   24.852   13.773   0.8792   14.106   0.8809 -0.3326912 1.244594 
1 1 1   19   28    9 o   13.689   0.6111  190.394   16.691  208.519   23.973  173.342   23.254   14.328   0.8366   13.051   0.8909 1.277877 1.222110 
1 1 1   19   28   10 o   12.235   0.6297  151.738   15.368  163.571   22.738  141.786   20.852   12.670   0.8973   11.799   0.8836 0.8705425 1.259322 
1 1 1   19   28   11 o   12.237   0.6380  151.807   15.564  168.758   23.002  137.495   21.136   12.865   0.8940   11.609   0.9104 1.256767 1.275913 
1 1 1   19   28   12 o   18.316   0.5723  341.066   20.962  339.463   29.801  342.637   29.492   18.271   0.8155   18.361   0.8031 -0.8981514E-01 1.144615 
1 1 1   19   28   13 f   7.0948   1.0105   54.720   13.969   60.496   18.862   47.703   20.789   7.6246   1.2369   6.5651   1.5983 1.059477 2.021002 
1 1 1   19   28   14 o   5.6998   1.1003   36.493   13.750   50.688   18.577   19.297   20.447   6.8185   1.4089   4.5812   1.6905 2.237242 2.200591 
1 1 1   19   28   15 o   11.410   0.6990  133.928   15.937  126.804   22.126  141.608   22.975   11.092   0.9974   11.728   0.9795 -0.6357880 1.397920 
1 1 1   19   28   16 o   7.1324   0.9715   56.945   13.347   35.771   19.194   76.770   18.572   5.6624   1.6155   8.6025   1.0795 -2.940099 1.942952 
1 1 1   19   28   17 o   5.0609   1.1292   27.813   12.828   24.307   17.927   31.493   18.364   4.7915   1.5968   5.3302   1.5970 -0.5386539 2.258338 
1 1 1   19   28   18 o   11.273   0.6910  131.720   15.464  151.662   22.103  112.600   21.642   12.135   0.9107   10.411   1.0394 1.724497 1.381928 
1 1 1   19   28   19 o   4.2740   1.1217   16.863   12.774   14.149   17.489   19.965   18.702   4.0599   1.5492   4.4881   1.6227 -0.4281435 2.243469 
1 1 1   19   28   20 o   3.6210   1.0409   3.8430   12.549  -8.4151   17.142   17.996   18.419   2.9113   1.3281   4.3306   1.6032 -1.419364 2.081795 
1 1 1   19   28   21 o   4.8841   1.2181   21.121   14.776   9.9977   18.271   42.150   25.123   3.8234   1.5448   5.9448   1.8837 -2.121342 2.436153 
1 1 1   19   28   22 o   7.6133   1.1531   66.617   16.039   65.371   19.134   69.559   29.410   7.7679   1.2316   7.4587   1.9497 0.3092604 2.306115 
1 1 1   19   28   23 o   10.727   0.8579  116.666   17.662   97.030   21.575  156.555   30.751   9.5019   1.1353   11.952   1.2864 -2.450286 1.715743 
1 1 1   19   28   24 o   11.800   0.8477  146.684   19.031  168.170   33.150  136.120   23.243   12.296   1.3480   11.304   1.0281 0.9922247 1.695361 
1 1 1   19   28   25 f   4.1915   1.1407   15.513   15.261 -11.5135   26.175   29.431   18.783   3.4313   1.5925   4.9517   1.6338 -1.520319 2.281496 
1 1 1   19   28   26 o   9.8541   0.9771  110.059   18.258  114.958   31.190  107.506   22.520   9.8176   1.5884   9.8905   1.1385 -0.7292080E-01 1.954296 
1 1 1   19   28   27 o   11.144   0.7300  135.531   15.976  106.016   22.140  167.589   23.075   9.7821   1.1317   12.505   0.9226 -2.722771 1.460099 
1 1 1   19   28   28 o   7.3327   1.0029   66.803   14.096   82.951   19.098   47.476   20.893   8.6347   1.1059   6.0307   1.6733 2.603978 2.005727 
1 1 1   19   29    0 o   16.685   0.6789  278.617   21.314  297.897   37.597  269.487   25.874   17.056   1.1022   16.315   0.7929 0.7410316 1.357779 
1 1 1   19   29    1 o   18.657   0.7202  367.144   25.076  319.996   42.500  392.322   31.058   17.631   1.2053   19.684   0.7889 -2.052320 1.440497 
1 1 1   19   29    2 o   5.8582   1.2264   37.987   16.200   20.935   25.290   49.852   21.096   4.9572   1.8698   6.7593   1.5876 -1.802031 2.452877 
1 1 1   19   29    3 o   11.385   0.7062  128.166   15.799  101.910   20.474  166.805   24.837   9.9828   1.0255   12.786   0.9713 -2.803453 1.412421 
1 1 1   19   29    4 o   9.5267   0.7625   93.472   14.365   95.812   19.099   90.425   21.798   9.6842   0.9861   9.3692   1.1633 0.3149786 1.524972 
1 1 1   19   29    5 o   17.386   0.5664  306.836   19.606  269.577   27.348  346.234   28.122   16.287   0.8395   18.485   0.7607 -2.197458 1.132892 
1 1 1   19   29    6 o   6.7145   0.9879   47.187   13.188   28.440   17.661   70.819   19.829   5.1531   1.5711   8.2760   1.1980 -3.122886 1.975751 
1 1 1   19   29    7 o   7.0765   0.9784   54.213   13.389   59.756   17.871   47.120   20.214   7.6034   1.1752   6.5497   1.5646 1.053728 1.956751 
1 1 1   19   29    8 o   3.4838   1.0359   0.4278   12.509  -7.8654   16.667   11.124   18.929   2.9315   1.3263   4.0360   1.5916 -1.104543 2.071829 
1 1 1   19   29    9 o   33.917   0.5853  1171.51   39.672  1140.82   56.710  1200.93   55.517   33.468   0.8472   34.367   0.8077 -0.8988075 1.170558 
1 1 1   19   29   10 o   19.769   0.5490  398.474   21.619  377.860   31.497  416.839   29.728   19.267   0.8174   20.271   0.7333 -1.004198 1.098086 
1 1 1   19   29   11 o   16.136   0.5637  263.889   18.141  280.900   26.919  249.735   24.555   16.605   0.8106   15.666   0.7837 0.9388256 1.127468 
1 1 1   19   29   12 o   24.260   0.5438  599.492   26.326  594.015   38.453  604.325   36.118   24.140   0.7965   24.380   0.7407 -0.2398148 1.087668 
1 1 1   19   29   13 o   22.725   0.5568  527.441   25.260  500.952   36.122  552.792   35.337   22.150   0.8154   23.300   0.7583 -1.150394 1.113521 
1 1 1   19   29   14 o   16.754   0.5892  286.996   19.738  277.337   27.649  297.034   28.187   16.464   0.8397   17.045   0.8268 -0.5804482 1.178438 
1 1 1   19   29   15 o   13.095   0.6574  176.574   17.216  174.976   24.106  178.237   24.594   13.037   0.9246   13.153   0.9349 -0.1166821 1.314844 
1 1 1   19   29   16 o   7.4120   0.9770   61.120   13.914   75.950   19.292   45.039   20.089   8.5167   1.1326   6.3073   1.5923 2.209356 1.953995 
1 1 1   19   29   17 o   7.8567   0.8594   65.283   13.494   66.299   19.520   64.353   18.676   7.9086   1.2341   7.8049   1.1964 0.1036596 1.718842 
1 1 1   19   29   18 o   8.9345   0.8427   87.329   14.094  111.779   19.813   62.280   20.054   10.373   0.9550   7.4960   1.3888 2.877013 1.685459 
1 1 1   19   29   19 o   8.7323   0.8494   83.812   13.904  107.528   19.634   59.954   19.692   10.147   0.9675   7.3179   1.3964 2.828670 1.698808 
1 1 1   19   29   20 o   3.9443   0.9744   4.0844   12.116 -21.2510   16.310   35.281   18.098   2.4001   1.1548   5.4886   1.5697 -3.088459 1.948713 
1 1 1   19   29   21 o   7.1737   1.1331   62.136   15.243   66.067   18.445   53.672   27.069   7.8210   1.1792   6.5263   1.9351 1.294719 2.266101 
1 1 1   19   29   22 o   4.3945   1.1739   12.795   13.835   1.7033   16.606   37.965   25.015   3.2304   1.3979   5.5586   1.8862 -2.328274 2.347774 
1 1 1   19   29   23 o   8.6391   1.0732   90.596   16.469   97.937   20.151   75.830   28.579   9.5472   1.0554   7.7310   1.8690 1.816232 2.146347 
1 1 1   19   29   24 o   5.5069   1.2764   38.645   15.911   38.134   26.815   38.923   19.767   5.4265   1.9454   5.5872   1.6529 -0.1607113 2.552781 
1 1 1   19   29   25 o   5.8043   1.2640   43.086   15.554   46.828   26.963   41.219   19.042   5.8632   1.9584   5.7455   1.5987 0.1177111 2.528083 
1 1 1   19   29   26 o   4.6497   1.1099   9.4508   14.782   60.316   25.247 -17.0836   18.235   6.6780   1.8341   2.6215   1.2504 4.056571 2.219798 
1 1 1   19   30    0 o   5.9073   1.1674   40.044   13.871   28.858   26.346   44.334   16.316   5.3970   1.9290   6.4175   1.3154 -1.020505 2.334771 
1 1 1   19   30    1 o   17.748   0.7077  332.374   23.362  294.738   40.028  351.817   28.770   16.877   1.1859   18.620   0.7726 -1.742899 1.415333 
1 1 1   19   30    2 o   13.435   0.7940  190.439   20.112  172.314   33.748  200.422   25.045   12.852   1.3129   14.018   0.8933 -1.165247 1.588013 
1 1 1   19   30    3 o   9.0198   0.8015   83.703   14.180   82.446   18.295   85.594   22.440   8.9623   1.0207   9.0774   1.2361 -0.1151447 1.603009 
1 1 1   19   30    4 o   16.880   0.5687  289.159   19.181  276.336   26.458  303.363   27.846   16.487   0.8024   17.273   0.8061 -0.7861595 1.137342 
1 1 1   19   30    5 o   23.619   0.5414  566.820   25.556  541.934   36.206  591.528   36.076   23.093   0.7839   24.144   0.7471 -1.051208 1.082898 
1 1 1   19   30    6 o   7.2531   0.9460   57.760   13.119   69.789   17.842   43.601   19.357   8.2232   1.0848   6.2829   1.5500 1.940275 1.891948 
1 1 1   19   30    7 o   18.569   0.5544  351.013   20.580  343.345   29.346  358.432   28.868   18.363   0.7990   18.775   0.7688 -0.4115734 1.108834 
1 1 1   19   30    8 o   20.303   0.5518  420.247   22.377  399.039   31.835  440.956   31.459   19.785   0.8045   20.821   0.7554 -1.036686 1.103617 
1 1 1   19   30    9 o   8.8004   0.8078   81.341   14.063   91.520   19.492   70.289   20.310   9.4108   1.0356   8.1901   1.2399 1.220654 1.615502 
1 1 1   19   30   10 o   15.696   0.5859  251.974   18.371  238.273   25.996  265.644   25.966   15.260   0.8518   16.132   0.8048 -0.8723011 1.171826 
1 1 1   19   30   11 o   5.3571   1.0413   31.602   11.409   32.734   17.537   30.770   15.023   5.4300   1.5425   5.2842   1.3993 0.1457949 2.082618 
1 1 1   19   30   12 o   8.8750   0.7420   80.005   12.961  103.156   19.833   62.751   17.122   9.9889   0.9928   7.7611   1.1031 2.227884 1.484035 
1 1 1   19   30   13 o   8.4678   0.7653   75.061   12.863   71.596   19.116   77.928   17.388   8.2640   1.1566   8.6716   1.0026 -0.4075975 1.530642 
1 1 1   19   30   14 o   4.9947   1.1139   27.536   12.463   29.429   17.151   25.419   18.141   5.1396   1.5441   4.8497   1.6059 0.2898779 2.227778 
1 1 1   19   30   15 o   10.111   0.7617  107.423   14.945   76.761   20.532  141.980   21.796   8.5118   1.2061   11.710   0.9307 -3.198113 1.523396 
1 1 1   19   30   16 o   6.3686   1.0137   47.277   13.301   65.591   18.086   25.702   19.630   7.8731   1.1486   4.8642   1.6707 3.008937 2.027411 
1 1 1   19   30   17 o   18.005   0.5718  334.630   20.588  337.689   29.088  331.559   29.143   18.090   0.8040   17.919   0.8132 0.1713181 1.143506 
1 1 1   19   30   18 o   4.7399   0.9403   21.440   11.847   47.973   16.690  -5.5045   16.819   6.5243   1.3243   2.9556   1.3352 3.568682 1.880609 
1 1 1   19   30   19 o   6.0325   0.9379   41.565   12.623   72.844   17.976   11.144   17.728   8.2570   1.0885   3.8079   1.5276 4.449115 1.875765 
1 1 1   19   30   20 o   4.4820   1.0931   22.366   11.929   20.034   17.058   24.598   16.688   4.3211   1.5513   4.6430   1.5403 -0.3219314 2.186122 
1 1 1   19   30   21 o   5.7597   1.1880   35.929   14.420   23.058   17.724   61.125   24.798   4.5163   1.5854   7.0032   1.7697 -2.486934 2.376007 
1 1 1   19   30   22 o   6.0561   1.1787   37.931   14.786   20.854   17.795   76.011   26.574   4.3286   1.5801   7.7836   1.7496 -3.455003 2.357494 
1 1 1   19   30   23 o   4.3742   1.1894   20.010   13.927   17.638   16.929   24.976   24.494   4.0708   1.5310   4.6776   1.8205 -0.6068754 2.378726 
1 1 1   19   30   24 o   8.9722   0.9808   85.817   16.678  123.273   30.078   69.187   20.041   10.173   1.4784   7.7718   1.2894 2.400838 1.961634 
1 1 1   19   31    0 o   5.7178   1.1839   36.644   13.718   31.579   25.990   38.599   16.151   5.4962   1.9203   5.9393   1.3851 -0.4430790 2.367739 
1 1 1   19   31    1 o   10.865   0.8883  128.723   17.870  107.736   30.182  140.051   22.174   10.050   1.5016   11.680   0.9493 -1.629929 1.776501 
1 1 1   19   31    2 o   8.3269   1.0239   67.261   15.885  122.515   26.979   37.938   19.654   10.818   1.2469   5.8356   1.6243 4.982563 2.047706 
1 1 1   19   31    3 o   7.3877   0.9316   57.182   13.256   42.363   17.587   76.675   20.171   6.1994   1.4451   8.5761   1.1760 -2.376659 1.863164 
1 1 1   19   31    4 o   11.596   0.6579  137.017   15.191  126.374   20.361  150.380   22.815   11.096   0.9175   12.096   0.9431 -0.9993420 1.315734 
1 1 1   19   31    5 o   19.073   0.5535  370.928   21.082  344.750   29.597  397.890   30.037   18.379   0.8052   19.767   0.7598 -1.387630 1.107067 
1 1 1   19   31    6 o   23.200   0.5429  549.617   25.136  518.422   35.971  579.383   35.138   22.538   0.7980   23.863   0.7363 -1.324091 1.085759 
1 1 1   19   31    7 f   25.695   0.5465  675.326   27.994  632.597   40.331  715.048   38.887   24.883   0.8104   26.506   0.7335 -1.622839 1.093098 
1 1 1   19   31    8 o   10.235   0.7020  108.254   14.368  107.727   20.114  108.804   20.530   10.212   0.9848   10.257   1.0007 -0.4558563E-01 1.404063 
1 1 1   19   31    9 o   11.069   0.6722  126.751   14.822  139.220   20.943  114.236   20.981   11.634   0.9001   10.504   0.9987 1.129181 1.344463 
1 1 1   19   31   10 o   8.6747   0.8453   81.114   13.846   59.294   19.449  103.537   19.715   7.3516   1.3733   9.9978   0.9860 -2.646151 1.690565 
1 1 1   19   31   11 o   3.5605   1.0091   6.6924   11.457   14.903   15.524  -3.1283   16.979   4.0052   1.4738   3.1159   1.3790 0.8893011 2.018290 
1 1 1   19   31   12 o   7.3567   0.8612   57.791   12.240   70.792   18.011   46.634   16.684   8.2145   1.0963   6.4990   1.3285 1.715487 1.722421 
1 1 1   19   31   13 o   5.7781   0.9503   38.570   11.132   25.327   17.278   47.968   14.555   4.7982   1.5661   6.7580   1.0769 -1.959852 1.900626 
1 1 1   19   31   14 o   12.173   0.6123  151.930   14.827  168.761   22.425  138.857   19.764   12.760   0.8787   11.586   0.8529 1.173722 1.224608 
1 1 1   19   31   15 o   8.5031   0.7979   77.181   13.568   78.325   19.314   76.066   19.066   8.5658   1.1274   8.4404   1.1294 0.1253748 1.595826 
1 1 1   19   31   16 o   10.548   0.7123  117.663   15.025  117.793   21.111  117.529   21.389   10.558   0.9998   10.537   1.0149 0.2046871E-01 1.424638 
1 1 1   19   31   17 o   11.335   0.6835  135.443   15.490  132.934   21.548  138.125   22.282   11.231   0.9593   11.439   0.9739 -0.2082024 1.366998 
1 1 1   19   31   18 o   9.6161   0.7691   99.683   14.703  108.092   20.418   90.627   21.190   10.083   1.0125   9.1492   1.1580 0.9338503 1.538222 
1 1 1   19   31   19 o   5.2649   1.0784   33.166   12.077   29.383   17.306   36.757   16.862   4.9698   1.5621   5.5601   1.4873 -0.5903058 2.156883 
1 1 1   19   31   20 o   10.314   0.8240  113.270   16.559  101.061   20.793  134.434   27.377   9.6468   1.0777   10.980   1.2466 -1.333456 1.647904 
1 1 1   19   31   21 o   4.5090   1.1748   22.833   13.578   20.324   17.073   27.151   22.399   4.2538   1.5485   4.7643   1.7671 -0.5105081 2.349546 
1 1 1   19   31   22 o   4.5959   1.1772   22.118   13.726   12.664   17.018   39.717   23.218   3.7340   1.4971   5.4577   1.8172 -1.723709 2.354464 
1 1 1   19   31   23 o   3.6779   1.1256   6.4531   14.341   14.792   25.117   2.4201   17.468   4.1317   1.7519   3.2240   1.4138 0.9076664 2.251247 
1 1 1   19   32    0 o   22.069   0.6389  490.281   25.773  525.639   47.918  475.890   30.571   22.503   1.0647   21.635   0.7065 0.8685780 1.277799 
1 1 1   19   32    1 o   9.0884   1.0828  101.112   16.593   65.742   29.554  117.394   20.052   7.5003   1.9515   10.676   0.9391 -3.176213 2.165701 
1 1 1   19   32    2 o   11.866   0.7804  143.505   17.537  156.814   30.626  137.012   21.391   12.196   1.2555   11.536   0.9271 0.6604652 1.560750 
1 1 1   19   32    3 o   19.074   0.5390  371.169   20.561  374.648   29.258  367.775   28.900   19.161   0.7635   18.986   0.7611 0.1753922 1.078031 
1 1 1   19   32    4 o   3.2735   0.9894   1.4847   11.222   0.2195   14.343   3.4814   18.019   3.0287   1.3049   3.5183   1.4874 -0.4896212 1.978707 
1 1 1   19   32    5 o   18.502   0.5450  349.823   20.165  344.444   28.579  355.155   28.456   18.356   0.7784   18.648   0.7630 -0.2911625 1.090007 
1 1 1   19   32    6 o   14.352   0.5909  211.106   16.948  200.820   23.489  222.278   24.479   13.986   0.8397   14.718   0.8316 -0.7319317 1.181824 
1 1 1   19   32    7 o   15.146   0.5684  235.121   17.204  248.245   24.579  222.514   24.090   15.567   0.7894   14.725   0.8180 0.8417301 1.136803 
1 1 1   19   32    8 o   8.7659   0.7729   80.758   13.512   86.196   18.939   75.120   19.283   9.0855   1.0423   8.4462   1.1415 0.6393805 1.545761 
1 1 1   19   32    9 o   20.553   0.5432  432.772   22.302  437.767   32.400  428.273   30.745   20.655   0.7843   20.451   0.7517 0.2039661 1.086369 
1 1 1   19   32   10 o   14.569   0.5859  218.708   17.067  225.640   24.443  212.113   23.842   14.796   0.8260   14.343   0.8312 0.4530220 1.171808 
1 1 1   19   32   11 o   5.5774   0.9593   35.212   12.069   55.773   16.668   12.547   17.500   7.2382   1.1514   3.9165   1.5348 3.321715 1.918669 
1 1 1   19   32   12 o   6.9183   0.9404   53.539   12.679   61.773   17.787   45.034   18.078   7.5854   1.1725   6.2512   1.4706 1.334187 1.880759 
1 1 1   19   32   13 o   3.5822   1.0003   8.9295   10.798   16.042   15.845   2.7619   14.755   4.0228   1.4874   3.1416   1.3378 0.8811529 2.000505 
1 1 1   19   32   14 o   2.2889   0.7683 -13.6077   9.3056 -15.6761   14.770 -12.2461   11.983   2.3911   1.1362   2.1867   1.0345 0.2044067 1.536651 
1 1 1   19   32   15 o   6.7727   0.8822   49.934   11.632   59.388   17.796   42.882   15.370   7.3901   1.2040   6.1553   1.2898 1.234751 1.764424 
1 1 1   19   32   16 o   3.5882   1.0158   9.9397   11.063   9.5247   15.832   10.336   15.466   3.5751   1.4403   3.6013   1.4328 -0.2618790E-01 2.031590 
1 1 1   19   32   17 o   5.2959   1.0266   33.417   12.308   50.087   17.112   15.551   17.716   6.5843   1.3449   4.0075   1.5515 2.576832 2.053256 
1 1 1   19   32   18 o   5.5866   1.0206   38.273   12.716   57.411   17.530   17.018   18.474   7.0745   1.2863   4.0988   1.5850 2.975745 2.041273 
1 1 1   19   32   19 o   5.3923   1.0982   35.744   12.482   32.966   17.103   38.910   18.257   5.1800   1.5387   5.6045   1.5675 -0.4245300 2.196493 
1 1 1   19   32   20 o   4.4508   1.1373   22.425   12.796   16.955   16.359   31.050   20.540   3.9677   1.5021   4.9339   1.7081 -0.9661756 2.274613 
1 1 1   19   32   21 o   4.3902   1.1371   23.186   12.983   24.567   16.657   21.048   20.724   4.4787   1.5389   4.3017   1.6745 0.1769867 2.274217 
1 1 1   19   33    0 o   8.6189   0.9742   85.791   13.480   71.408   27.010   90.562   15.556   7.8499   1.7635   9.3878   0.8285 -1.537956 1.948420 
1 1 1   19   33    1 o   8.7738   0.9550   84.604   14.467   81.121   27.059   85.998   17.120   8.4362   1.6629   9.1113   0.9395 -0.6751385 1.909916 
1 1 1   19   33    2 o   5.8739   1.2057   38.040   14.223   45.502   25.357   34.614   17.181   6.2171   1.8797   5.5307   1.5106 0.6864429 2.411438 
1 1 1   19   33    3 o   12.584   0.5917  163.039   14.891  163.785   21.057  162.292   21.060   12.613   0.8347   12.554   0.8388 0.5938339E-01 1.183323 
1 1 1   19   33    4 o   12.566   0.7179  164.055   17.289  161.747   21.534  168.240   29.002   12.519   0.8601   12.614   1.1496 -0.9550381E-01 1.435718 
1 1 1   19   33    5 o   7.3239   0.9026   60.058   12.539   73.576   17.179   44.645   18.344   8.3816   1.0248   6.2661   1.4862 2.115493 1.805295 
1 1 1   19   33    6 o   15.665   0.5649  252.762   17.697  253.519   25.220  252.028   24.839   15.685   0.8039   15.644   0.7938 0.4040051E-01 1.129829 
1 1 1   19   33    7 f   8.2709   0.8075   73.723   13.172   81.458   17.949   64.696   19.390   8.7980   1.0201   7.7438   1.2520 1.054158 1.614922 
1 1 1   19   33    8 o   7.9329   0.7953   67.227   12.613   65.173   17.873   69.264   17.802   7.8030   1.1452   8.0629   1.1040 -0.2599630 1.590691 
1 1 1   19   33    9 o   6.9469   0.9126   53.813   12.293   42.831   17.257   65.129   17.516   6.0949   1.4388   7.7989   1.1230 -1.704031 1.825183 
1 1 1   19   33   10 o   10.584   0.6698  117.955   14.150  109.994   20.071  125.822   19.951   10.209   0.9830   10.960   0.9102 -0.7509193 1.339692 
1 1 1   19   33   11 o   8.8871   0.7539   84.294   13.355   92.803   19.047   76.065   18.730   9.3530   1.0182   8.4212   1.1121 0.9317884 1.507823 
1 1 1   19   33   12 o   6.4548   0.9722   47.740   12.179   41.750   16.982   54.083   17.476   5.9928   1.4358   6.9169   1.3113 -0.9241295 1.944456 
1 1 1   19   33   13 o   3.5352   1.0070   8.4024   11.268   14.786   15.453   1.1563   16.464   3.8883   1.4627   3.1820   1.3845 0.7062480 2.013978 
1 1 1   19   33   14 o   4.2716   1.0271   19.916   11.102   9.9959   16.124   28.857   15.308   3.6012   1.4526   4.9420   1.4525 -1.340711 2.054202 
1 1 1   19   33   15 o   8.7074   0.7230   81.807   12.413   80.944   19.111   82.437   16.325   8.6119   1.1096   8.8029   0.9273 -0.1909771 1.446015 
1 1 1   19   33   16 o   4.4735   0.9710   20.166   10.334   38.960   16.236   7.3687   13.398   5.7070   1.4264   3.2400   1.3179 2.467050 1.942023 
1 1 1   19   33   17 o   3.4785   0.9890   9.9421   10.553   7.8598   15.701   11.658   14.253   3.4049   1.4102   3.5521   1.3870 -0.1471848 1.977982 
1 1 1   19   33   18 o   5.8755   1.1050   43.524   13.210   46.130   19.084   41.126   18.304   6.0459   1.5658   5.7051   1.5596 0.3408065 2.209968 
1 1 1   19   34    0 o   6.4611   1.0973   46.901   12.500   51.644   25.480   45.397   14.346   6.4887   1.8645   6.4335   1.1575 0.5520105E-01 2.194595 
1 1 1   19   34    1 o   8.2159   0.9033   63.465   13.345  104.522   26.269   49.185   15.493   9.7564   1.3463   6.6754   1.2048 3.081007 1.806627 
1 1 1   19   34    2 o   4.8751   1.1203   21.376   11.680   43.998   22.659   13.189   13.631   6.0275   1.7659   3.7226   1.3789 2.304856 2.240523 
1 1 1   19   34    3 o   6.4454   0.9314   46.623   11.595   40.609   15.893   53.465   16.953   5.9691   1.3614   6.9216   1.2715 -0.9524999 1.862828 
1 1 1   19   34    4 o   5.8264   0.9803   38.834   11.256   36.182   15.556   41.750   16.309   5.6115   1.3926   6.0413   1.3800 -0.4297891 1.960551 
1 1 1   19   34    5 o   7.2267   1.0641   66.411   14.512   80.834   18.062   40.152   24.372   8.7261   1.0350   5.7273   1.8596 2.998859 2.128212 
1 1 1   19   34    6 o   4.6715   1.0968   25.828   12.612   32.719   14.901   8.4194   23.683   5.3314   1.3850   4.0115   1.7011 1.319843 2.193628 
1 1 1   19   34    7 o   11.770   0.6279  145.003   14.778  140.594   20.763  149.530   21.039   11.584   0.8962   11.956   0.8798 -0.3723183 1.255894 
1 1 1   19   34    8 o   2.6318   0.8526 -12.0515   10.420 -23.1096   13.910   2.0868   15.729   2.0882   1.0190   3.1754   1.3673 -1.087212 1.705262 
1 1 1   19   34    9 o   11.022   0.6456  128.286   14.187  120.707   20.423  135.354   19.723   10.680   0.9561   11.365   0.8677 -0.6847305 1.291177 
1 1 1   19   34   10 o   5.2772   1.0402   32.989   11.394   34.285   16.218   31.727   16.010   5.3793   1.4670   5.1751   1.4751 0.2042475 2.080344 
1 1 1   19   34   11 o   6.2684   0.9340   46.117   11.743   65.671   16.636   26.704   16.577   7.7920   1.0675   4.7449   1.5330 3.047133 1.868066 
1 1 1   19   34   12 o   9.4406   0.7339   97.580   13.614   80.749   19.693  112.986   18.841   8.5706   1.1489   10.311   0.9137 -1.740062 1.467876 
1 1 1   19   34   13 o   6.5811   0.9634   50.961   12.264   45.331   17.469   56.433   17.222   6.1533   1.4443   7.0090   1.2755 -0.8556342 1.926879 
1 1 1   19   34   14 o   2.9249   0.9244  -2.8731   11.249  -9.2759   16.126   3.1960   15.700   2.6864   1.2479   3.1634   1.3641 -0.4770298 1.848766 
1 1 1   19   34   15 o   5.7998   1.0293   41.356   11.908   40.130   17.522   42.409   16.234   5.6732   1.5155   5.9265   1.3931 -0.2533059 2.058528 
1 1 1   19   34   16 o   3.8815   0.9092   15.503   10.504 -11.4593   17.674   30.224   13.060   2.7299   1.2805   5.0331   1.2911 -2.303219 1.818436 
1 1 1   19   35    0 o   4.6630   1.1155   18.504   11.980   42.747   22.356   8.7369   14.190   5.8961   1.7610   3.4299   1.3699 2.466259 2.231090 
1 1 1   19   35    1 o   5.5292   0.9717   21.836   11.293   73.608   22.490   4.3797   13.059   7.9857   1.4620   3.0727   1.2805 4.913030 1.943466 
1 1 1   19   35    2 o   4.1156   1.1135   12.023   11.352   29.640   23.186   6.4684   13.019   5.0358   1.8086   3.1954   1.2994 1.840410 2.226945 
1 1 1   19   35    3 o   12.821   0.5731  171.966   14.520  166.542   22.077  176.102   19.277   12.599   0.8762   13.044   0.7389 -0.4452753 1.146152 
1 1 1   19   35    4 f   7.6876   0.8437   65.884   12.490   56.934   18.107   74.006   17.250   7.0625   1.3307   8.3126   1.0376 -1.250065 1.687420 
1 1 1   19   35    5 o   9.9969   0.7069  106.398   13.965  109.204   21.553  104.367   18.335   10.063   1.0709   9.9308   0.9231 0.1321964 1.413867 
1 1 1   19   35    6 o   11.590   0.6584  140.482   15.140  160.611   23.278  125.725   19.931   12.287   0.9473   10.893   0.9148 1.394024 1.316896 
1 1 1   19   35    7 o   4.6228   1.1146   24.989   12.228   26.695   18.976   23.779   15.990   4.7360   1.6416   4.5097   1.5082 0.2262235 2.229252 
1 1 1   19   35    8 o   8.2422   0.7697   74.858   12.491   85.786   17.295   62.944   18.059   8.9506   0.9662   7.5338   1.1986 1.416798 1.539484 
1 1 1   19   35    9 o   5.1424   1.0542   32.421   11.782   39.375   16.054   24.304   17.344   5.7481   1.4077   4.5367   1.5697 1.211379 2.108413 
1 1 1   19   35   10 o   5.0526   1.0152   30.883   11.853   14.188   17.189   46.017   16.366   3.8543   1.5178   6.2509   1.3486 -2.396616 2.030372 
1 1 1   19   35   11 o   3.0194   0.8965  -1.0092   10.308 -17.0048   14.710   14.427   14.450   2.3009   1.1043   3.7380   1.4125 -1.437131 1.793007 
1 1 1   19   35   12 o   4.0626   1.0336   18.364   11.133   10.501   16.020   25.707   15.482   3.5450   1.4414   4.5803   1.4817 -1.035338 2.067149 
1 1 1   19   36    0 o   5.4991   0.9790   42.114   12.814   3.2793   24.511   56.719   15.031   3.7578   1.6602   7.2403   1.0380 -3.482485 1.958038 
1 1 1   19   36    1 o   6.8617   1.0406   51.163   12.539   69.234   24.730   44.910   14.547   7.4363   1.6999   6.2871   1.2007 1.149208 2.081162 
1 1 1   19   36    2 o   12.524   0.7280  166.150   16.108  177.455   31.370  162.102   18.772   12.587   1.2461   12.461   0.7532 0.1253309 1.456081 
1 1 1   19   36    3 o   8.1481   0.8931   62.217   12.901  112.312   26.077   45.982   14.845   9.9481   1.3107   6.3481   1.2135 3.599960 1.786171 
1 1 1   19   36    4 o   4.1197   1.0122   19.216   10.079   19.237   16.033   19.203   12.960   4.1468   1.5020   4.0926   1.3574 0.5421352E-01 2.024438 
1 1 1   19   36    5 o   4.1033   1.0794   18.598   11.830   14.798   19.141   20.947   15.047   3.9616   1.5880   4.2449   1.4624 -0.2832775 2.158792 
1 1 1   19   36    6 o   4.6724   1.0855   27.008   11.823   22.668   18.595   29.953   15.319   4.3940   1.6135   4.9508   1.4525 -0.5568080 2.170962 
1 1 1   19   36    7 o   8.3879   0.8376   76.887   13.417  103.773   21.070   58.549   17.401   9.6878   1.0874   7.0879   1.2744 2.599847 1.675278 
1 1 1   19   36    8 o   5.5753   1.1080   35.888   12.887   57.797   21.551   23.693   16.078   6.7333   1.6200   4.4173   1.5121 2.316046 2.216051 
1 1 1   19   37    0 o   6.8977   1.1683   58.580   13.242   64.286   31.360   57.342   14.608   6.5538   2.1076   7.2416   1.0086 -0.6878209 2.336507 
1 1 1   19   37    1 o   2.8666   0.9741 -11.3467   10.657  -2.4921   27.786 -12.8741   11.540   3.6610   1.6779   2.0723   0.9902 1.588685 1.948267 
1 1 1   20    0    0 o   63.691   1.1239  4074.89  142.902  3914.71  200.868  4239.04  203.344   62.418   1.6115   64.965   1.5671 -0.000000 0.000000 
1 1 1   20    0    1 o   43.929   0.8951  1938.12   78.465  1944.15  109.551  1931.77  112.436   44.002   1.2471   43.856   1.2844 -0.000000 0.000000 
1 1 1   20    0    2 o   3.4347   1.4175   13.942   16.200   11.603   22.673   16.381   23.157   3.2919   1.9607   3.5775   2.0477 -0.000000 0.000000 
1 1 1   20    0    3 o   8.5572   1.3300   82.769   19.868   76.736   26.913   89.996   29.455   8.1675   1.8940   8.9468   1.8676 -0.000000 0.000000 
1 1 1   20    0    4 o   6.8769   1.5791   60.775   19.291   64.777   26.259   56.081   28.435   7.2903   2.0782   6.4636   2.3780 -0.000000 0.000000 
1 1 1   20    0    5 o   28.757   0.7884  831.660   45.159  824.062   62.614  839.896   65.192   28.622   1.0975   28.892   1.1322 -0.000000 0.000000 
1 1 1   20    0    6 o   48.131   0.9528  2326.58   91.537  2282.50  128.001  2372.71  130.954   47.664   1.3452   48.598   1.3497 -0.000000 0.000000 
1 1 1   20    0    7 o   5.7268   1.6652   46.161   18.848   46.620   25.547   45.612   27.921   5.8077   2.2894   5.6460   2.4188 -0.000000 0.000000 
1 1 1   20    0    8 o   23.543   0.7849  560.353   36.650  582.062   50.506  536.208   53.264   24.039   1.0551   23.048   1.1623 -0.000000 0.000000 
1 1 1   20    0    9 o   86.073   1.4411  7468.43  247.722  7295.77  348.780  7644.20  351.906   85.062   2.0528   87.083   2.0230 -0.000000 0.000000 
1 1 1   20    0   10 o   9.5519   1.2471  101.251   21.156  108.988   28.962   92.399   30.977   10.085   1.5432   9.0189   1.9594 -0.000000 0.000000 
1 1 1   20    0   11 o   18.143   0.8216  333.402   29.354  288.495   40.515  383.023   42.588   16.830   1.2183   19.455   1.1026 -0.000000 0.000000 
1 1 1   20    0   12 o   15.712   0.8582  251.608   26.570  237.296   36.812  267.173   38.388   15.235   1.2264   16.190   1.2008 -0.000000 0.000000 
1 1 1   20    0   13 o   20.321   0.8010  417.954   32.314  416.821   45.183  419.140   46.234   20.295   1.1210   20.347   1.1444 -0.000000 0.000000 
1 1 1   20    0   14 o   23.725   0.7911  568.844   37.277  575.497   51.332  561.421   54.221   23.881   1.0798   23.570   1.1566 -0.000000 0.000000 
1 1 1   20    0   15 o   4.4964   1.6192   30.046   18.291   28.374   25.540   31.806   26.209   4.3761   2.2644   4.6167   2.3151 -0.000000 0.000000 
1 1 1   20    0   16 o   20.156   0.8090  411.722   32.342  410.440   44.753  413.123   46.792   20.128   1.1196   20.183   1.1681 -0.000000 0.000000 
1 1 1   20    0   17 o   6.5747   1.5982   57.301   19.220   65.367   26.804   48.765   27.575   7.2739   2.1220   5.8755   2.3905 -0.000000 0.000000 
1 1 1   20    0   18 o   9.7668   1.1983  104.913   21.060  114.380   29.327   94.832   30.263   10.345   1.5118   9.1882   1.8596 -0.000000 0.000000 
1 1 1   20    0   19 o   2.5725   1.1973  -8.7621   16.494   6.6057   22.762 -25.7529   23.933   3.0349   1.8814   2.1102   1.4814 -0.000000 0.000000 
1 1 1   20    0   20 o   4.1052   1.5606   24.483   17.800   27.739   24.679   20.952   25.699   4.3122   2.2274   3.8982   2.1864 -0.000000 0.000000 
1 1 1   20    0   21 o   28.261   0.8056  807.023   45.343  814.255   63.283  799.394   65.002   28.397   1.1182   28.125   1.1601 -0.000000 0.000000 
1 1 1   20    0   22 o   9.5335   1.2054   99.963   20.787   98.207   28.918  101.840   29.902   9.4460   1.6924   9.6209   1.7169 -0.000000 0.000000 
1 1 1   20    0   23 o   25.421   0.7958  654.913   40.220  689.030   56.552  619.996   57.212   26.106   1.0874   24.736   1.1623 -0.000000 0.000000 
1 1 1   20    0   24 o   28.666   0.8052  831.621   45.966  861.270   64.731  801.463   65.284   29.192   1.1124   28.141   1.1645 -0.000000 0.000000 
1 1 1   20    0   25 o   4.5143   1.6209   30.627   18.367   27.199   25.646   34.236   26.317   4.2707   2.2527   4.7580   2.3312 -0.000000 0.000000 
1 1 1   20    0   26 o   11.625   1.0244  142.251   22.297  115.074   30.446  173.689   32.746   10.319   1.5868   12.931   1.2961 -0.000000 0.000000 
1 1 1   20    0   27 o   6.3818   2.3437   55.507   27.647   55.507   27.647   0.0000   0.0000   6.3818   2.3437   6.3818   2.3437 -0.000000 0.000000 
1 1 1   20    0   28 o   2.2958   1.5867 -19.0104   24.681 -19.0104   24.681   0.0000   0.0000   2.2958   1.5867   2.2958   1.5867 -0.000000 0.000000 
1 1 1   20    0   29 o   48.362   1.3814  2374.12  133.371  2374.12  133.371   0.0000   0.0000   48.362   1.3814   48.362   1.3814 -0.000000 0.000000 
1 1 1   20    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0   31 o   16.087   1.2459  266.528   39.532   0.0000   0.0000  266.528   39.532   16.087   1.2459   16.087   1.2459 -0.000000 0.000000 
1 1 1   20    0   32 o   10.330   1.6830  117.105   32.000   0.0000   0.0000  117.105   32.000   10.330   1.6830   10.330   1.6830 -0.000000 0.000000 
1 1 1   20    0   33 o   8.2549   2.2200   83.835   31.674   0.0000   0.0000   83.835   31.674   8.2549   2.2200   8.2549   2.2200 -0.000000 0.000000 
1 1 1   20    0   34 o   5.0479   1.6703   39.324   19.760   49.216   27.178   28.230   28.782   5.7985   2.3756   4.2972   2.3486 -0.000000 0.000000 
1 1 1   20    0   35 o   17.848   0.8378  328.909   29.548  307.893   41.825  349.848   41.749   17.251   1.2265   18.444   1.1418 -0.000000 0.000000 
1 1 1   20    0   36 o   9.0074   1.4049   97.157   21.737   72.089   30.205  124.082   31.305   7.3812   2.3282   10.634   1.5731 -0.000000 0.000000 
1 1 1   20    0   37 o   3.5029   1.4087   7.0250   18.146 -18.7411   24.985   35.791   26.399   2.2826   1.5821   4.7231   2.3313 -0.000000 0.000000 
1 1 1   20    0   38 o   6.5096   1.4279   58.172   18.991   90.023   27.312   28.355   26.426   8.8231   1.7405   4.1961   2.2641 -0.000000 0.000000 
1 1 1   20    0   39 o   4.8376   1.2206   18.375   18.083 -31.6604   24.995   73.315   26.192   2.0122   1.4318   7.6630   1.9774 -0.000000 0.000000 
1 1 1   20    0   40 o   7.6995   1.4686   78.933   19.936   99.063   27.849   57.775   28.551   9.2538   1.6649   6.1452   2.4197 -0.000000 0.000000 
1 1 1   20    0   41 o   3.3689   1.4017   15.832   16.606   6.6696   23.909   24.371   23.083   2.9246   1.8613   3.8132   2.0963 -0.000000 0.000000 
1 1 1   20    0   42 o   5.1576   1.4797   44.653   19.341   65.299   24.853   12.950   30.797   6.9516   2.0557   3.3637   2.1290 -0.000000 0.000000 
1 1 1   20    0   43 o   2.4607   1.1917 -15.8108   17.207 -30.6661   21.576   10.151   28.523   1.7790   1.2765   3.1424   2.0128 -0.000000 0.000000 
1 1 1   20    1    0 o   17.626   0.5380  311.148   18.961  319.086   26.767  303.153   26.862   17.852   0.7497   17.400   0.7719 0.4520359 1.076040 
1 1 1   20    1    1 o   59.612   0.7588  3562.76   90.462  3504.41  127.893  3621.18  127.973   59.122   1.0816   60.102   1.0646 -0.9793167 1.517662 
1 1 1   20    1    2 o   33.634   0.5663  1132.86   38.089  1156.56   53.966  1109.34   53.768   33.984   0.7940   33.283   0.8077 0.7016945 1.132634 
1 1 1   20    1    3 o   48.362   0.6704  2343.85   64.833  2303.30   91.643  2384.48   91.733   47.943   0.9558   48.782   0.9402 -0.8391113 1.340715 
1 1 1   20    1    4 o   38.777   0.6036  1506.32   46.811  1521.18   66.190  1491.45   66.210   38.969   0.8493   38.586   0.8580 0.3833046 1.207212 
1 1 1   20    1    5 o   29.622   0.5545  878.848   32.845  860.529   46.388  897.265   46.512   29.312   0.7913   29.932   0.7770 -0.6199512 1.108962 
1 1 1   20    1    6 o   23.096   0.5462  535.188   25.134  592.731   35.721  478.763   35.372   24.329   0.7341   21.862   0.8090 2.466932 1.092417 
1 1 1   20    1    7 o   41.535   0.6233  1728.60   51.776  1711.39   73.157  1745.88   73.287   41.327   0.8851   41.742   0.8779 -0.4150238 1.246599 
1 1 1   20    1    8 o   38.960   0.6069  1520.97   47.293  1514.84   66.864  1527.10   66.899   38.882   0.8598   39.039   0.8568 -0.1573906 1.213867 
1 1 1   20    1    9 o   37.454   0.5991  1405.96   44.879  1403.35   63.499  1408.58   63.439   37.419   0.8485   37.489   0.8461 -0.6989288E-01 1.198260 
1 1 1   20    1   10 o   24.944   0.5515  623.603   27.513  626.335   38.922  620.874   38.896   24.999   0.7785   24.889   0.7814 0.1094189 1.102980 
1 1 1   20    1   11 o   6.2355   1.0547   40.638   13.129   30.736   18.255   51.246   18.895   5.4607   1.5808   7.0103   1.3967 -1.549573 2.109454 
1 1 1   20    1   12 o   40.246   0.6207  1624.99   49.960  1628.33   70.667  1621.66   70.641   40.288   0.8770   40.205   0.8785 0.8282852E-01 1.241355 
1 1 1   20    1   13 o   10.381   0.7737  110.687   15.403   74.008   21.525  149.182   22.052   8.5718   1.2556   12.191   0.9044 -3.619338 1.547409 
1 1 1   20    1   14 o   16.514   0.5910  274.326   19.470  254.469   27.728  293.638   27.346   15.921   0.8708   17.108   0.7992 -1.186734 1.181979 
1 1 1   20    1   15 f   4.5105   1.0295   14.798   12.573   36.190   17.782  -6.5906   17.780   5.8675   1.5073   3.1534   1.4026 2.714137 2.058918 
1 1 1   20    1   16 o   21.770   0.5556  475.743   24.189  476.827   34.178  474.655   34.240   21.795   0.7841   21.745   0.7873 0.5002975E-01 1.111144 
1 1 1   20    1   17 o   12.972   0.6407  169.224   16.618  164.801   23.478  173.664   23.524   12.801   0.9170   13.143   0.8949 -0.3414574 1.281325 
1 1 1   20    1   18 o   25.896   0.5580  673.982   28.859  714.273   40.797  633.629   40.828   26.675   0.7647   25.118   0.8127 1.557163 1.115947 
1 1 1   20    1   19 o   6.9077   0.9840   49.637   13.330   39.497   18.791   59.909   18.913   6.1162   1.5378   7.6992   1.2283 -1.582975 1.968073 
1 1 1   20    1   20 o   7.3228   0.9578   55.454   13.716   52.568   19.690   58.175   19.117   7.0672   1.4419   7.5783   1.2613 -0.5110965 1.915667 
1 1 1   20    1   21 o   11.857   0.6696  141.766   15.853  132.384   22.409  151.165   22.431   11.461   0.9776   12.253   0.9153 -0.7918863 1.339221 
1 1 1   20    1   22 o   22.520   0.5559  510.016   25.008  538.773   35.417  481.419   35.318   23.157   0.7647   21.884   0.8069 1.273054 1.111718 
1 1 1   20    1   23 o   13.782   0.6267  192.074   17.183  214.683   24.310  169.501   24.291   14.602   0.8325   12.963   0.9370 1.639053 1.253358 
1 1 1   20    1   24 o   10.355   0.7280  108.447   15.061  102.521   21.251  114.428   21.348   10.067   1.0554   10.642   1.0030 -0.5744562 1.456021 
1 1 1   20    1   25 o   7.7027   0.9432   62.254   14.009   51.733   20.206   71.991   19.439   6.9816   1.4923   8.4238   1.1538 -1.442106 1.886353 
1 1 1   20    1   26 o   12.661   0.6642  161.969   16.806  164.989   23.476  158.795   24.071   12.785   0.9181   12.537   0.9600 0.2477484 1.328369 
1 1 1   20    1   27 o   16.923   0.8407  292.364   28.242  333.556   39.995  251.402   39.884   18.136   1.1027   15.709   1.2694 2.426579 1.681464 
1 1 1   20    1   28 o   19.544   0.8103  388.463   31.631  413.038   44.873  364.191   44.595   20.167   1.1125   18.920   1.1785 1.247681 1.620699 
1 1 1   20    1   29 o   5.8034   1.3867   33.512   19.179   29.320   27.146   37.691   27.102   5.5619   1.9612   6.0449   1.9609 -0.4830494 2.773341 
1 1 1   20    1   30 o   8.5114   1.8344   78.673   30.306   0.0000   0.0000   78.673   30.306  ?   ?    8.5114   1.8344      ?      ? 
1 1 1   20    1   31 o   25.075   0.8147  642.129   40.848  637.837   58.186  646.300   57.359   24.987   1.1643   25.163   1.1397 -0.1763649 1.629320 
1 1 1   20    1   32 o   4.3062   1.2432   2.3823   18.370   23.493   25.943 -18.8483   26.017   5.1513   1.9035   3.4611   1.5997 1.690245 2.486414 
1 1 1   20    1   33 o   13.445   0.8125  188.553   20.400  194.454   25.008  176.818   35.266   13.831   0.9041   13.059   1.3503 0.7720985 1.625003 
1 1 1   20    1   34 o   6.8781   1.0192   51.912   13.981   29.918   19.763   73.944   19.780   5.2944   1.6700   8.4617   1.1688 -3.167242 2.038391 
1 1 1   20    1   35 o   10.594   0.7499  116.444   15.744  131.498   22.000  100.638   22.542   11.326   0.9712   9.8621   1.1429 1.464064 1.499798 
1 1 1   20    1   36 o   4.7537   1.1498   23.252   13.150   24.805   18.939   21.807   18.272   4.8679   1.6413   4.6395   1.6108 0.2284303 2.299651 
1 1 1   20    1   37 o   5.3827   1.1340   32.269   13.146   30.136   18.888   34.272   18.307   5.2283   1.6301   5.5371   1.5770 -0.3088655 2.268093 
1 1 1   20    1   38 o   21.802   0.5636  487.322   24.552  460.303   34.520  514.985   34.928   21.178   0.8150   22.426   0.7788 -1.247623 1.127244 
1 1 1   20    1   39 o   3.1136   0.9479  -4.7150   11.773   11.002   16.329 -21.7285   16.989   3.7584   1.4795   2.4688   1.1855 1.289573 1.895854 
1 1 1   20    1   40 o   8.4302   0.8953   79.779   14.131   56.110   19.948  103.620   20.021   6.9675   1.4774   9.8930   1.0119 -2.925488 1.790660 
1 1 1   20    1   41 f   4.2432   1.0569   17.274   12.197   31.461   17.338   3.3754   17.161   5.1461   1.5539   3.3404   1.4331 1.805697 2.113877 
1 1 1   20    1   42 o   8.4512   0.8842   79.826   14.931   82.545   21.707   77.384   20.570   8.5768   1.2655   8.3256   1.2354 0.2511463 1.768468 
1 1 1   20    1   43 o   4.8135   1.1313   28.941   12.932   22.747   18.274   35.156   18.304   4.3752   1.6006   5.2518   1.5991 -0.8765244 2.262525 
1 1 1   20    2    0 o   11.348   0.6469  130.041   14.526  150.617   20.442  109.054   20.646   12.263   0.8335   10.432   0.9896 1.831561 1.293780 
1 1 1   20    2    1 o   10.887   0.6818  120.625   14.485  151.273   20.517   90.168   20.453   12.290   0.8347   9.4835   1.0783 2.806352 1.363660 
1 1 1   20    2    2 o   9.5754   0.7199   91.915   13.781   91.422   19.759   92.381   19.230   9.5500   1.0345   9.6007   1.0015 -0.5067253E-01 1.439872 
1 1 1   20    2    3 o   35.305   0.5800  1248.55   40.942  1218.02   57.885  1279.11   57.916   34.872   0.8300   35.737   0.8103 -0.8651009 1.159920 
1 1 1   20    2    4 o   44.530   0.6430  1987.13   57.258  2028.97   80.940  1945.22   81.009   45.000   0.8993   44.060   0.9193 0.9404755 1.286050 
1 1 1   20    2    5 o   62.591   0.7928  3930.98   99.195  3785.01  140.102  4077.70  140.464   61.422   1.1405   63.760   1.1015 -2.337582 1.585569 
1 1 1   20    2    6 o   12.131   0.6591  147.960   15.918  164.210   22.497  131.669   22.526   12.802   0.8787   11.460   0.9828 1.341274 1.318282 
1 1 1   20    2    7 o   52.671   0.7075  2781.62   74.518  2735.36  105.317  2828.00  105.452   52.232   1.0082   53.111   0.9928 -0.8792038 1.414905 
1 1 1   20    2    8 o   23.588   0.5471  557.347   25.806  564.206   36.451  550.455   36.538   23.733   0.7679   23.442   0.7793 0.2915840 1.094109 
1 1 1   20    2    9 o   27.551   0.5541  760.561   30.534  761.479   43.242  759.648   43.122   27.567   0.7843   27.534   0.7831 0.3307724E-01 1.108291 
1 1 1   20    2   10 o   16.012   0.5880  257.075   18.831  253.575   26.622  260.579   26.639   15.903   0.8370   16.122   0.8262 -0.2186871 1.176090 
1 1 1   20    2   11 o   45.357   0.6546  2064.29   59.377  2059.45   83.920  2069.14   84.024   45.304   0.9262   45.411   0.9252 -0.1065865 1.309102 
1 1 1   20    2   12 o   14.087   0.6206  199.108   17.483  196.941   24.819  201.243   24.631   14.010   0.8857   14.163   0.8695 -0.1530447 1.241220 
1 1 1   20    2   13 o   14.156   0.6216  201.527   17.533  222.281   24.869  181.015   24.723   14.885   0.8354   13.428   0.9206 1.457220 1.243117 
1 1 1   20    2   14 o   32.101   0.5759  1034.06   36.972  1038.96   52.261  1029.17   52.310   32.177   0.8121   32.025   0.8167 0.1526108 1.151740 
1 1 1   20    2   15 o   25.972   0.5580  676.908   28.982  664.257   40.754  689.852   41.222   25.727   0.7921   26.218   0.7861 -0.4916515 1.115968 
1 1 1   20    2   16 o   21.451   0.5565  461.910   23.876  458.121   33.694  465.731   33.839   21.362   0.7886   21.539   0.7855 -0.1770306 1.113092 
1 1 1   20    2   17 o   23.628   0.5544  560.602   26.198  554.549   37.000  566.689   37.099   23.500   0.7872   23.757   0.7808 -0.2566452 1.108799 
1 1 1   20    2   18 o   10.154   0.7308  103.854   14.836  106.851   20.941  100.834   21.021   10.302   1.0163   10.005   1.0505 0.2965555 1.461663 
1 1 1   20    2   19 o   5.4001   1.1742   30.967   14.953   42.276   18.184   7.3438   26.281   6.3297   1.4653   4.4704   1.8352 1.859278 2.348424 
1 1 1   20    2   20 f   6.4187   1.2190   41.712   15.145   38.126   18.290   49.533   27.012   6.0031   1.5215   6.8342   1.9049 -0.8310513 2.437945 
1 1 1   20    2   21 o   4.8695   1.1246   9.0539   14.169  -9.9598   17.222   48.877   24.924   2.9557   1.3417   6.7834   1.8053 -3.827641 2.249296 
1 1 1   20    2   22 f   10.202   0.7375  104.974   15.043  108.270   21.472  101.797   21.082   10.360   1.0364   10.044   1.0495 0.3155489 1.474942 
1 1 1   20    2   23 o   27.881   0.5620  782.291   31.339  776.529   44.298  788.063   44.341   27.778   0.7974   27.984   0.7923 -0.2066631 1.124033 
1 1 1   20    2   24 o   17.593   0.5760  311.663   20.269  313.630   28.666  309.697   28.663   17.649   0.8121   17.537   0.8172 0.1117706 1.152086 
1 1 1   20    2   25 o   10.888   0.7195  120.487   15.585  131.722   21.736  108.600   22.357   11.421   0.9516   10.355   1.0795 1.065255 1.439065 
1 1 1   20    2   26 o   17.096   0.5920  295.429   20.172  319.586   28.317  270.539   28.744   17.814   0.7948   16.377   0.8776 1.436493 1.183985 
1 1 1   20    2   27 o   19.755   0.8092  397.328   31.826  353.962   44.984  440.791   45.034   18.657   1.2056   20.854   1.0797 -2.197275 1.618402 
1 1 1   20    2   28 o   12.902   0.9419  171.288   24.059  198.495   33.999  144.002   34.049   13.958   1.2179   11.846   1.4372 2.112235 1.883799 
1 1 1   20    2   29 o   16.346   0.8499  272.354   27.781  278.634   39.344  266.109   39.233   16.537   1.1896   16.155   1.2143 0.3822365 1.699886 
1 1 1   20    2   30 o   7.3628   1.4649   57.764   20.812   0.0000   0.0000   57.764   20.812  ?   ?    7.3628   1.4649      ?      ? 
1 1 1   20    2   31 o   11.530   1.0200  137.875   23.375  154.944   33.050  120.791   33.065   12.270   1.3467   10.789   1.5323 1.481249 2.040034 
1 1 1   20    2   32 f   19.951   0.8405  408.539   33.235  480.731   47.814  341.056   46.228   21.693   1.1021   18.209   1.2694 3.483912 1.681049 
1 1 1   20    2   33 o   4.1606   1.1901   4.7715   14.942  -3.8880   18.282   22.194   25.932   3.2649   1.4386   5.0562   1.8962 -1.791387 2.380120 
1 1 1   20    2   34 o   14.394   0.6617  213.917   18.750  254.407   26.373  172.530   26.663   15.818   0.8336   12.971   1.0278 2.847258 1.323397 
1 1 1   20    2   35 o   10.222   0.7564  108.043   15.374  121.218   21.764   94.921   21.720   10.865   1.0016   9.5790   1.1337 1.285728 1.512792 
1 1 1   20    2   36 o   7.4386   0.9975   61.023   14.388   96.391   21.021   29.853   19.734   9.6394   1.0904   5.2379   1.6706 4.401537 1.994931 
1 1 1   20    2   37 o   6.3980   1.0683   45.958   13.494   51.383   18.768   40.152   19.417   6.8251   1.4211   5.9709   1.5955 0.8541565 2.136612 
1 1 1   20    2   38 o   3.0411   0.9576  -4.9028   11.862   0.6768   17.086 -10.0940   16.481   3.2914   1.4212   2.7909   1.2839 0.5004272 1.915263 
1 1 1   20    2   39 o   7.5447   0.9164   62.218   13.556   63.588   19.315   60.888   19.031   7.6858   1.2566   7.4036   1.3343 0.2822556 1.832859 
1 1 1   20    2   40 o   6.0995   1.0831   43.730   13.200   45.454   18.370   41.889   18.980   6.2465   1.4911   5.9526   1.5713 0.2938852 2.166166 
1 1 1   20    2   41 o   5.5763   1.1105   37.293   12.906   36.303   17.890   38.368   18.636   5.5071   1.5556   5.6455   1.5853 -0.1384106 2.221079 
1 1 1   20    2   42 o   3.6255   0.9910   1.5955   12.196 -20.2060   16.390   28.641   18.256   2.3970   1.1544   4.8539   1.6111 -2.456975 1.981956 
1 1 1   20    2   43 f   4.1321   0.9845   12.075   12.720 -18.1093   18.312   40.216   17.682   2.6002   1.2438   5.6641   1.5264 -3.063926 1.968973 
1 1 1   20    3    0 o   42.019   0.6134  1768.38   51.542  1728.56   72.583  1808.88   73.204   41.541   0.8736   42.496   0.8613 -0.9552422 1.226815 
1 1 1   20    3    1 o   28.997   0.5389  841.771   31.232  799.494   43.811  885.457   44.535   28.256   0.7752   29.738   0.7488 -1.481651 1.077810 
1 1 1   20    3    2 o   12.650   0.6154  160.662   15.531  170.233   21.718  150.644   22.219   13.037   0.8330   12.262   0.9060 0.7748165 1.230719 
1 1 1   20    3    3 o   51.633   0.6951  2672.19   71.778  2647.71  101.534  2696.65  101.484   51.396   0.9878   51.870   0.9782 -0.4740257 1.390187 
1 1 1   20    3    4 f   40.206   0.6113  1619.54   49.156  1641.74   69.568  1597.40   69.468   40.481   0.8593   39.930   0.8699 0.5512390 1.222693 
1 1 1   20    3    5 o   28.953   0.5553  839.914   32.141  863.526   45.301  815.981   45.609   29.364   0.7714   28.542   0.7990 0.8213768 1.110576 
1 1 1   20    3    6 o   36.477   0.5899  1332.95   43.039  1327.11   60.711  1338.85   61.021   36.397   0.8340   36.558   0.8346 -0.1605110 1.179883 
1 1 1   20    3    7 o   18.969   0.5565  360.424   21.113  360.987   29.806  359.857   29.911   18.984   0.7850   18.954   0.7890 0.2991295E-01 1.113017 
1 1 1   20    3    8 o   14.302   0.6089  205.117   17.406  213.255   24.567  196.914   24.665   14.588   0.8420   14.017   0.8799 0.5713711 1.217852 
1 1 1   20    3    9 o   45.364   0.6528  2063.94   59.223  2071.59   83.790  2056.30   83.719   45.448   0.9218   45.280   0.9245 0.1683388 1.305530 
1 1 1   20    3   10 o   27.768   0.5552  772.883   30.834  771.750   43.666  774.009   43.545   27.747   0.7869   27.788   0.7835 -0.4085922E-01 1.110416 
1 1 1   20    3   11 o   18.387   0.5657  338.963   20.802  338.544   29.460  339.379   29.379   18.376   0.8016   18.399   0.7984 -0.2283287E-01 1.131359 
1 1 1   20    3   12 o   27.115   0.5584  737.190   30.279  739.675   43.047  734.756   42.597   27.160   0.7925   27.070   0.7868 0.8992386E-01 1.116720 
1 1 1   20    3   13 o   10.613   0.7213  113.121   15.304  109.268   21.360  117.186   21.938   10.427   1.0243   10.799   1.0158 -0.3716164 1.442516 
1 1 1   20    3   14 o   24.832   0.5542  619.085   27.492  652.983   38.913  585.303   38.847   25.514   0.7626   24.151   0.8042 1.362604 1.108314 
1 1 1   20    3   15 o   31.375   0.5731  988.497   35.943  946.755   50.736  1030.55   50.927   30.708   0.8261   32.043   0.7947 -1.334965 1.146281 
1 1 1   20    3   16 o   30.411   0.5703  928.678   34.685  928.191   48.843  929.174   49.264   30.404   0.8032   30.419   0.8098 -0.1507187E-01 1.140571 
1 1 1   20    3   17 o   8.2276   0.8789   69.964   13.916   82.750   19.657   57.116   19.704   9.0609   1.0847   7.3943   1.3832 1.666583 1.757784 
1 1 1   20    3   18 o   24.902   0.5555  622.665   27.666  626.625   39.065  618.680   39.186   24.982   0.7819   24.822   0.7893 0.1598549 1.111001 
1 1 1   20    3   19 o   15.471   0.5993  241.155   18.485  262.789   26.114  219.430   26.168   16.172   0.8074   14.771   0.8858 1.401441 1.198567 
1 1 1   20    3   20 o   41.377   0.6330  1723.49   52.384  1717.73   73.963  1729.29   74.203   41.307   0.8953   41.446   0.8952 -0.1387520 1.266040 
1 1 1   20    3   21 o   7.5049   0.9318   58.072   13.659   53.486   19.298   62.678   19.337   7.1394   1.4015   7.8704   1.2284 -0.7309771 1.863679 
1 1 1   20    3   22 o   17.534   0.5651  309.220   19.811  317.546   27.971  300.839   28.063   17.773   0.7869   17.296   0.8113 0.4767246 1.130202 
1 1 1   20    3   23 o   21.248   0.5618  454.346   23.861  475.549   33.943  433.631   33.550   21.740   0.7806   20.756   0.8082 0.9848328 1.123661 
1 1 1   20    3   24 o   4.8062   1.1128   22.569   12.418   18.068   17.167   27.509   17.985   4.4442   1.5603   5.1683   1.5872 -0.7240505 2.225686 
1 1 1   20    3   25 o   15.855   0.6080  253.750   19.244  270.100   27.147  237.235   27.283   16.373   0.8290   15.336   0.8895 1.037085 1.215924 
1 1 1   20    3   26 o   14.384   0.7351  199.651   20.298  177.233   24.871  244.360   35.123   13.247   0.9387   15.520   1.1315 -2.273051 1.470250 
1 1 1   20    3   27 o   10.728   0.9992  118.754   21.241  133.282   29.534  103.189   30.571   11.434   1.2915   10.023   1.5251 1.411011 1.998469 
1 1 1   20    3   28 o   15.052   0.8770  232.646   26.139  196.386   37.091  268.420   36.842   13.855   1.3386   16.250   1.1336 -2.394743 1.754082 
1 1 1   20    3   29 o   2.8459   0.9720 -36.3940   16.695 -32.8901   24.102 -39.6259   23.148   2.9600   1.4188   2.7318   1.3289 0.2282228 1.943982 
1 1 1   20    3   30 o   7.2950   1.4402   56.655   20.266   0.0000   0.0000   56.655   20.266  ?   ?    7.2950   1.4402      ?      ? 
1 1 1   20    3   31 o   15.421   0.8870  244.648   27.153  209.689   38.167  280.473   38.637   14.275   1.3368   16.566   1.1662 -2.290363 1.773995 
1 1 1   20    3   32 o   10.503   1.1759  120.615   23.211   86.454   33.428  152.420   32.254   8.8513   1.9417   12.155   1.3268 -3.303582 2.351724 
1 1 1   20    3   33 o   14.812   0.7747  227.043   21.526  231.324   26.402  218.554   37.176   15.088   0.8749   14.536   1.2788 0.5527554 1.549469 
1 1 1   20    3   34 o   3.3581   1.0306  -1.1380   12.838  -0.2405   17.767  -2.1185   18.570   3.3635   1.4508   3.3527   1.4643 0.1082706E-01 2.061259 
1 1 1   20    3   35 o   8.0955   0.9501   70.454   14.706   53.520   20.656   87.861   20.942   6.9785   1.5227   9.2124   1.1366 -2.233900 1.900165 
1 1 1   20    3   36 o   5.4470   1.1119   32.582   13.161   22.668   18.574   42.577   18.650   4.7064   1.6246   6.1877   1.5184 -1.481370 2.223699 
1 1 1   20    3   37 o   14.479   0.6291  215.614   18.195  227.882   25.751  203.383   25.712   14.902   0.8640   14.056   0.9146 0.8454304 1.258210 
1 1 1   20    3   38 o   14.026   0.6270  202.995   17.588  201.400   24.810  204.608   24.937   13.970   0.8880   14.082   0.8854 -0.1120863 1.253972 
1 1 1   20    3   39 f   6.6642   0.9885   49.851   13.011   38.951   18.310   60.971   18.492   5.7977   1.5494   7.5307   1.2278 -1.733037 1.976923 
1 1 1   20    3   40 o   6.5300   1.0136   49.034   12.875   45.642   17.855   52.709   18.582   6.2795   1.4508   6.7805   1.4160 -0.5009174 2.027283 
1 1 1   20    3   41 o   6.1856   0.9950   46.465   13.245   69.800   18.146   19.856   19.377   8.0224   1.1309   4.3489   1.6375 3.673526 1.990065 
1 1 1   20    3   42 o   3.4990   1.0167   6.2130   11.836  -3.0994   16.055   17.298   17.517   2.9242   1.3143   4.0738   1.5514 -1.149585 2.033306 
1 1 1   20    3   43 o   9.5144   0.8312  102.812   15.470  124.461   21.840   81.010   21.917   10.658   1.0246   8.3707   1.3091 2.287418 1.662424 
1 1 1   20    4    0 o   34.062   0.5633  1161.85   38.369  1133.68   54.062  1190.44   54.465   33.646   0.8034   34.478   0.7898 -0.8327408 1.126632 
1 1 1   20    4    1 o   38.455   0.5903  1481.48   45.374  1417.33   63.986  1546.37   64.353   37.616   0.8505   39.294   0.8189 -1.677441 1.180648 
1 1 1   20    4    2 o   55.575   0.7258  3096.34   80.666  3046.56  113.918  3146.41  114.242   55.126   1.0333   56.024   1.0196 -0.8979721 1.451606 
1 1 1   20    4    3 o   28.178   0.5456  795.180   30.747  792.810   43.425  797.562   43.540   28.136   0.7717   28.221   0.7714 -0.8420944E-01 1.091146 
1 1 1   20    4    4 o   22.412   0.5402  503.149   24.212  511.678   34.132  494.510   34.350   22.604   0.7550   22.221   0.7729 0.3832092 1.080478 
1 1 1   20    4    5 o   17.625   0.5576  311.124   19.650  320.735   27.924  301.698   27.656   17.895   0.7802   17.355   0.7967 0.5397873 1.115150 
1 1 1   20    4    6 o   37.313   0.5948  1395.16   44.372  1431.52   62.683  1358.64   62.819   37.802   0.8291   36.825   0.8529 0.9767647 1.189509 
1 1 1   20    4    7 o   19.689   0.5535  388.382   21.770  363.607   30.578  413.845   31.000   19.052   0.8025   20.327   0.7625 -1.275324 1.107018 
1 1 1   20    4    8 o   52.968   0.7114  2814.72   75.361  2828.18  106.453  2801.20  106.699   53.096   1.0025   52.841   1.0096 0.2550468 1.422776 
1 1 1   20    4    9 o   23.961   0.5454  575.397   26.134  576.016   36.846  574.769   37.073   23.974   0.7684   23.948   0.7740 0.2635002E-01 1.090700 
1 1 1   20    4   10 o   14.837   0.6009  220.807   17.813  233.593   25.312  208.261   25.073   15.263   0.8292   14.410   0.8700 0.8533049 1.201844 
1 1 1   20    4   11 o   17.013   0.5739  290.230   19.526  290.704   27.705  289.761   27.524   17.027   0.8136   16.999   0.8096 0.2742767E-01 1.147730 
1 1 1   20    4   12 o   24.361   0.5537  595.140   26.968  576.877   38.064  613.547   38.214   23.984   0.7935   24.737   0.7724 -0.7524033 1.107378 
1 1 1   20    4   13 o   18.547   0.5643  345.199   20.925  333.888   29.616  356.474   29.568   18.243   0.8117   18.852   0.7842 -0.6089725 1.128678 
1 1 1   20    4   14 o   19.731   0.5593  390.685   22.070  393.181   31.238  388.198   31.186   19.794   0.7891   19.668   0.7928 0.1261330 1.118544 
1 1 1   20    4   15 o   4.0570   1.0521   9.9360   12.241   23.932   17.285  -4.1455   17.338   4.9032   1.5634   3.2107   1.4082 1.692512 2.104132 
1 1 1   20    4   16 o   26.725   0.5571  717.126   29.777  715.237   42.000  719.034   42.222   26.690   0.7868   26.760   0.7889 -0.7047653E-01 1.114190 
1 1 1   20    4   17 o   9.5159   0.7588   91.241   14.439   89.273   20.320   93.249   20.522   9.4118   1.0795   9.6200   1.0666 -0.2082071 1.517568 
1 1 1   20    4   18 o   16.536   0.5866  274.807   19.390  265.527   27.468  284.025   27.375   16.256   0.8449   16.816   0.8140 -0.5595989 1.173179 
1 1 1   20    4   19 o   6.1209   1.0493   39.750   13.061   25.915   18.464   53.607   18.479   5.0808   1.6154   7.1609   1.3395 -2.080093 2.098558 
1 1 1   20    4   20 o   15.909   0.5973  255.277   18.941  233.013   26.907  277.144   26.667   15.215   0.8843   16.603   0.8031 -1.387877 1.194523 
1 1 1   20    4   21 o   4.5963   1.0610   19.206   12.187   31.721   16.773   5.2133   17.736   5.4943   1.4892   3.6984   1.5117 1.795861 2.121999 
1 1 1   20    4   22 o   25.389   0.5587  648.427   28.348  617.615   39.948  679.683   40.235   24.779   0.8061   26.000   0.7737 -1.221292 1.117350 
1 1 1   20    4   23 o   19.173   0.5678  369.947   21.771  378.223   30.970  361.862   30.610   19.385   0.7988   18.960   0.8072 0.4251976 1.135637 
1 1 1   20    4   24 o   4.5018   1.1083   17.992   12.556   10.523   17.670   25.611   17.845   3.9829   1.5474   5.0208   1.5873 -1.037867 2.216686 
1 1 1   20    4   25 o   4.0739   1.0513   9.6338   12.490   25.782   17.581  -6.8240   17.748   5.0238   1.5737   3.1240   1.3946 1.899784 2.102671 
1 1 1   20    4   26 o   19.869   0.8107  397.739   32.217  397.739   32.217   0.0000   0.0000   19.869   0.8107  ?   ?       ?      ? 
1 1 1   20    4   27 o   5.4940   1.2378   31.580   15.586   38.420   19.394   19.110   26.189   6.0024   1.5902   4.9855   1.8974 1.016846 2.475593 
1 1 1   20    4   28 o   10.276   1.1157  112.134   21.776   83.917   30.751  140.517   30.842   8.8298   1.8023   11.722   1.3155 -2.892426 2.231362 
1 1 1   20    4   29 o   23.108   0.8054  544.833   37.029  610.106   52.539  480.404   52.198   24.510   1.0718   21.706   1.2024 2.803841 1.610754 
1 1 1   20    4   30 o   8.4326   1.2350   72.784   20.829   0.0000   0.0000   72.784   20.829  ?   ?    8.4326   1.2350      ?      ? 
1 1 1   20    4   31 o   7.6750   1.3375   63.480   21.295   36.951   29.121   93.972   31.220   6.0154   2.0351   9.3347   1.7362 -3.319344 2.675088 
1 1 1   20    4   32 o   18.676   0.8427  357.505   31.435  383.464   45.148  333.079   43.795   19.343   1.1670   18.009   1.2159 1.334204 1.685364 
1 1 1   20    4   33 o   7.2383   1.1839   60.083   16.513   67.767   20.183   44.525   28.720   8.0964   1.2464   6.3802   2.0133 1.716160 2.367875 
1 1 1   20    4   34 o   7.1130   1.0505   55.306   14.475   63.891   20.472   46.724   20.469   7.7128   1.3777   6.5132   1.5861 1.199621 2.100907 
1 1 1   20    4   35 o   5.1202   1.1577   27.945   13.495   32.486   19.064   23.384   19.107   5.4453   1.6261   4.7951   1.6482 0.6501393 2.315323 
1 1 1   20    4   36 o   17.307   0.5958  306.793   20.543  274.429   28.886  339.913   29.221   16.363   0.8827   18.250   0.8006 -1.887331 1.191634 
1 1 1   20    4   37 o   20.789   0.5680  442.111   23.613  433.400   33.176  451.055   33.617   20.580   0.8060   20.999   0.8005 -0.4182682 1.135958 
1 1 1   20    4   38 o   2.9338   0.9336  -8.4110   12.008 -20.8472   17.752   2.0795   16.304   2.5812   1.2319   3.2864   1.4030 -0.7052534 1.867105 
1 1 1   20    4   39 o   6.3466   1.0534   46.375   13.140   45.862   18.469   46.902   18.700   6.3114   1.4875   6.3818   1.4918 -0.7041359E-01 2.106705 
1 1 1   20    4   40 o   3.3510   0.9381  -5.0674   11.556   23.279   16.941 -29.7314   15.803   4.5596   1.5522   2.1424   1.0538 2.417216 1.876121 
1 1 1   20    4   41 o   4.8761   1.0966   27.864   12.775   38.783   17.565   15.600   18.615   5.6931   1.5158   4.0591   1.5851 1.634067 2.193157 
1 1 1   20    4   42 o   9.9986   0.7532  108.798   15.056  105.969   20.948  111.820   21.653   9.8670   1.0615   10.130   1.0688 -0.2631359 1.506338 
1 1 1   20    4   43 o   3.9203   1.0856   14.970   12.733   22.879   18.012   7.0701   18.002   4.3696   1.5905   3.4709   1.4778 0.8987560 2.171132 
1 1 1   20    5    0 o   55.388   0.7211  3075.66   79.856  2971.83  112.620  3180.66  113.251   54.446   1.0342   56.330   1.0052 -1.884369 1.442273 
1 1 1   20    5    1 o   48.624   0.6666  2369.27   64.823  2351.35   91.405  2387.40   91.945   48.439   0.9435   48.809   0.9419 -0.3700905 1.333181 
1 1 1   20    5    2 o   42.506   0.6229  1810.70   52.927  1742.63   74.749  1879.13   74.951   41.703   0.8962   43.309   0.8653 -1.605431 1.245764 
1 1 1   20    5    3 o   26.640   0.5398  710.767   28.761  719.347   40.658  702.173   40.692   26.801   0.7585   26.479   0.7684 0.3223763 1.079699 
1 1 1   20    5    4 o   23.203   0.5360  539.343   24.859  563.190   35.236  515.713   35.076   23.715   0.7429   22.692   0.7729 1.022907 1.072022 
1 1 1   20    5    5 o   35.546   0.5832  1265.75   41.462  1259.14   58.527  1272.41   58.746   35.453   0.8254   35.640   0.8242 -0.1864662 1.166430 
1 1 1   20    5    6 o   32.028   0.5663  1027.60   36.271  1029.24   51.087  1025.94   51.505   32.054   0.7969   32.002   0.8047 0.5205536E-01 1.132515 
1 1 1   20    5    7 o   31.723   0.5645  1008.29   35.813  1004.24   50.614  1012.34   50.679   31.659   0.7994   31.787   0.7972 -0.1275959 1.128921 
1 1 1   20    5    8 o   5.0974   1.0561   24.739   12.635   7.7861   17.800   41.961   17.940   3.8651   1.5373   6.3297   1.4485 -2.464587 2.112205 
1 1 1   20    5    9 o   48.469   0.6774  2357.72   65.657  2322.18   92.829  2393.30   92.877   48.103   0.9649   48.836   0.9509 -0.7336006 1.354720 
1 1 1   20    5   10 o   28.110   0.5553  792.212   31.218  782.317   44.235  802.030   44.064   27.935   0.7918   28.286   0.7789 -0.3509140 1.110671 
1 1 1   20    5   11 o   19.661   0.5553  387.568   21.835  388.439   31.044  386.715   30.718   19.683   0.7886   19.639   0.7821 0.4330635E-01 1.110641 
1 1 1   20    5   12 o   14.201   0.6136  202.929   17.325  229.712   24.642  176.749   24.363   15.133   0.8142   13.268   0.9181 1.864289 1.227123 
1 1 1   20    5   13 o   9.7972   0.7407   96.536   14.513   97.943   20.580   95.144   20.469   9.8685   1.0427   9.7259   1.0523 0.1425591 1.481413 
1 1 1   20    5   14 o   13.697   0.6229  189.179   16.965  165.689   23.989  212.683   23.995   12.840   0.9341   14.555   0.8243 -1.715438 1.245824 
1 1 1   20    5   15 o   6.9821   0.9717   50.732   13.254   59.986   18.625   41.237   18.865   7.7102   1.2078   6.2540   1.5226 1.456237 1.943438 
1 1 1   20    5   16 o   31.070   0.5741  969.926   35.647  920.498   50.244  1020.02   50.583   30.270   0.8299   31.871   0.7936 -1.600662 1.148276 
1 1 1   20    5   17 o   23.549   0.5558  557.016   26.159  580.964   37.032  533.167   36.956   24.056   0.7697   23.042   0.8019 1.014652 1.111554 
1 1 1   20    5   18 o   21.150   0.5554  449.274   23.481  431.478   33.072  467.363   33.344   20.726   0.7978   21.574   0.7728 -0.8475819 1.110717 
1 1 1   20    5   19 o   27.502   0.5611  760.177   30.860  765.393   43.676  754.976   43.610   27.597   0.7913   27.408   0.7956 0.1891689 1.122118 
1 1 1   20    5   20 o   26.706   0.5603  716.996   29.917  739.573   42.416  694.645   42.204   27.126   0.7818   26.286   0.8028 0.8404655 1.120601 
1 1 1   20    5   21 o   8.4004   0.8307   71.439   13.917   65.149   19.639   77.784   19.724   8.0245   1.2237   8.7762   1.1237 -0.7516699 1.661348 
1 1 1   20    5   22 o   8.2895   0.8895   72.422   13.856   94.173   19.597   50.677   19.595   9.6564   1.0147   6.9227   1.4611 2.733622 1.778933 
1 1 1   20    5   23 f   18.264   0.5694  335.900   20.779  318.708   29.312  353.265   29.460   17.791   0.8238   18.736   0.7862 -0.9454327 1.138721 
1 1 1   20    5   24 o   23.471   0.5554  554.542   26.071  550.189   36.813  558.922   36.928   23.378   0.7873   23.564   0.7836 -0.1855526 1.110804 
1 1 1   20    5   25 o   9.1230   1.0432   88.909   16.935   92.840   20.509   80.485   30.023   9.5746   1.0710   8.6713   1.7905 0.9033041 2.086351 
1 1 1   20    5   26 o   32.172   0.7072  1039.96   43.018  1025.74   52.686  1068.39   74.508   31.902   0.8257   32.441   1.1483 -0.5389500 1.414406 
1 1 1   20    5   27 o   8.2102   1.0968   71.258   16.787   72.847   20.877   68.353   28.234   8.4578   1.2342   7.9627   1.8135 0.4951010 2.193624 
1 1 1   20    5   28 o   13.122   0.9260  176.494   24.211  193.813   34.242  159.181   34.237   13.782   1.2423   12.462   1.3736 1.319577 1.852055 
1 1 1   20    5   29 o   8.1744   1.8020   72.324   28.667   0.0000   0.0000   72.324   28.667  ?   ?    8.1744   1.8020      ?      ? 
1 1 1   20    5   30 o   9.4654   1.1390   91.407   21.561   0.0000   0.0000   91.407   21.561  ?   ?    9.4654   1.1390      ?      ? 
1 1 1   20    5   31 o   19.903   0.8161  404.972   32.484  399.279   45.710  410.780   46.172   19.760   1.1566   20.045   1.1517 -0.2844276 1.632243 
1 1 1   20    5   32 o   10.893   1.0491  124.312   22.565  101.896   31.778  147.109   32.047   9.8576   1.6119   11.929   1.3432 -2.071554 2.098189 
1 1 1   20    5   33 o   5.6848   1.3080   30.405   16.251   22.236   19.609   48.323   29.040   4.7709   1.6680   6.5986   2.0153 -1.827728 2.615993 
1 1 1   20    5   34 f   13.985   0.7929  198.352   20.708  192.311   24.990  211.589   36.992   13.725   0.9104   14.246   1.2984 -0.5211792 1.585733 
1 1 1   20    5   35 o   4.3615   1.1199   17.128   12.932   24.169   18.090   9.7697   18.495   4.8125   1.6041   3.9106   1.5633 0.9018285 2.239843 
1 1 1   20    5   36 o   12.860   0.6605  170.909   16.889  187.370   23.564  153.520   24.219   13.523   0.8713   12.197   0.9929 1.325992 1.320950 
1 1 1   20    5   37 o   19.930   0.5732  406.863   22.825  385.045   32.142  429.059   32.419   19.380   0.8293   20.480   0.7915 -1.100090 1.146355 
1 1 1   20    5   38 o   9.2298   0.7828   89.889   14.396   82.376   20.528   97.161   20.195   8.8255   1.1630   9.6342   1.0481 -0.8087311 1.565573 
1 1 1   20    5   39 o   10.867   0.7247  126.141   15.523  145.680   21.601  105.276   22.322   11.806   0.9148   9.9273   1.1243 1.878760 1.449467 
1 1 1   20    5   40 o   4.6298   1.0890   23.094   12.498   35.151   17.848   11.494   17.506   5.4524   1.5586   3.8072   1.5213 1.645206 2.177986 
1 1 1   20    5   41 o   6.4672   1.0567   49.308   13.400   41.934   18.087   58.281   19.950   5.9044   1.5220   7.0300   1.4664 -1.125613 2.113477 
1 1 1   20    5   42 o   6.7744   1.0252   55.343   13.723   64.958   18.848   44.493   20.021   7.6036   1.2394   5.9451   1.6335 1.658475 2.050449 
1 1 1   20    6    0 o   22.140   0.5255  490.740   23.267  480.200   32.670  501.589   33.145   21.898   0.7459   22.381   0.7405 -0.4826088 1.051064 
1 1 1   20    6    1 o   43.694   0.6288  1912.90   54.943  1880.56   77.405  1945.74   78.000   43.322   0.8934   44.067   0.8850 -0.7451248 1.257520 
1 1 1   20    6    2 o   19.408   0.5374  377.218   20.850  376.868   29.077  377.588   29.915   19.399   0.7494   19.417   0.7703 -0.1773453E-01 1.074739 
1 1 1   20    6    3 f   57.411   0.7428  3305.61   85.278  3241.32  120.499  3370.12  120.705   56.850   1.0598   57.972   1.0411 -1.121471 1.485585 
1 1 1   20    6    4 o   23.568   0.5365  556.258   25.285  548.764   35.650  563.844   35.868   23.408   0.7615   23.728   0.7558 -0.3197041 1.072901 
1 1 1   20    6    5 o   19.463   0.5483  379.487   21.330  362.526   30.035  396.742   30.296   19.024   0.7894   19.903   0.7611 -0.8787231 1.096547 
1 1 1   20    6    6 o   52.805   0.7085  2796.69   74.827  2780.14  105.650  2813.36  105.993   52.648   1.0034   52.962   1.0007 -0.3140907 1.417060 
1 1 1   20    6    7 o   46.869   0.6619  2203.27   62.035  2165.31   87.515  2241.61   87.948   46.462   0.9418   47.275   0.9302 -0.8133354 1.323703 
1 1 1   20    6    8 o   22.294   0.5482  498.772   24.380  455.893   34.351  542.294   34.608   21.325   0.8054   23.263   0.7438 -1.937378 1.096349 
1 1 1   20    6    9 o   36.907   0.5940  1365.90   43.843  1381.03   62.100  1350.87   61.907   37.111   0.8367   36.702   0.8434 0.4081955 1.187989 
1 1 1   20    6   10 o   3.2335   0.9748  -3.1097   11.619   7.1957   16.439 -13.3971   16.425   3.7133   1.4773   2.7537   1.2722 0.9595237 1.949542 
1 1 1   20    6   11 o   19.202   0.5567  369.808   21.356  392.017   30.379  348.110   30.027   19.773   0.7682   18.630   0.8059 1.142696 1.113350 
1 1 1   20    6   12 o   9.1435   0.7797   84.137   14.233   77.918   19.982   90.542   20.279   8.7987   1.1355   9.4882   1.0687 -0.6895294 1.559303 
1 1 1   20    6   13 o   13.185   0.6374  174.754   16.794  177.696   23.375  171.613   24.146   13.302   0.8786   13.069   0.9238 0.2325954 1.274893 
1 1 1   20    6   14 o   37.782   0.6050  1434.04   45.700  1387.85   64.598  1480.32   64.662   37.170   0.8689   38.394   0.8421 -1.223652 1.210040 
1 1 1   20    6   15 o   11.586   0.6772  135.379   15.649  125.061   22.303  145.385   21.962   11.147   1.0004   12.025   0.9132 -0.8781681 1.354499 
1 1 1   20    6   16 o   9.9847   0.7304  100.631   14.544  108.826   20.499   92.326   20.637   10.398   0.9857   9.5713   1.0781 0.8267384 1.460791 
1 1 1   20    6   17 o   12.551   0.6402  158.363   16.068  154.205   22.604  162.611   22.845   12.384   0.9127   12.718   0.8981 -0.3341427 1.280460 
1 1 1   20    6   18 o   21.603   0.5559  468.639   24.009  450.460   33.640  487.511   34.275   21.175   0.7943   22.031   0.7779 -0.8557129 1.111806 
1 1 1   20    6   19 o   19.384   0.5687  378.205   22.010  402.907   31.103  353.426   31.151   20.022   0.7767   18.746   0.8309 1.276514 1.137380 
1 1 1   20    6   20 o   21.023   0.5592  444.369   23.499  429.050   33.340  459.491   33.125   20.660   0.8069   21.385   0.7745 -0.7246685 1.118428 
1 1 1   20    6   21 o   30.234   0.5708  919.025   34.515  909.773   48.609  928.432   49.016   30.081   0.8080   30.388   0.8065 -0.3072109 1.141611 
1 1 1   20    6   22 o   15.520   0.5991  242.550   18.588  252.386   26.495  233.018   26.083   15.831   0.8368   15.209   0.8575 0.6221962 1.198160 
1 1 1   20    6   23 o   5.6040   1.1143   33.028   13.037   36.502   18.704   29.745   18.181   5.8652   1.5653   5.3429   1.5863 0.5222640 2.228602 
1 1 1   20    6   24 o   19.818   0.5682  396.492   22.457  426.557   31.561  365.659   31.961   20.587   0.7665   19.049   0.8389 1.538151 1.136346 
1 1 1   20    6   25 o   7.9756   0.9086   65.993   14.042   56.382   19.790   75.739   19.929   7.3125   1.4042   8.6387   1.1535 -1.326207 1.817208 
1 1 1   20    6   26 o   5.0628   1.1338   25.503   14.875   41.382   18.425  -4.2216   25.208   6.2314   1.4971   3.8942   1.7032 2.337195 2.267667 
1 1 1   20    6   27 o   10.524   1.0071  122.033   18.547  134.617   22.683   96.647   32.217   11.534   0.9833   9.5148   1.7577 2.018711 2.014106 
1 1 1   20    6   28 o   17.363   0.8321  307.415   28.851  290.036   40.999  324.464   40.608   16.866   1.2154   17.860   1.1368 -0.9944649 1.664222 
1 1 1   20    6   29 o   11.294   1.0310  129.537   23.289   0.0000   0.0000  129.537   23.289  ?   ?    11.294   1.0310      ?      ? 
1 1 1   20    6   30 o   9.0691   1.1593   83.994   21.027   0.0000   0.0000   83.994   21.027  ?   ?    9.0691   1.1593      ?      ? 
1 1 1   20    6   31 o   7.2099   1.9478   57.291   28.750   0.0000   0.0000   57.291   28.750  ?   ?    7.2099   1.9478      ?      ? 
1 1 1   20    6   32 o   7.6538   1.1961   56.691   17.115   40.925   20.622   91.585   30.680   6.1306   1.6469   9.1770   1.7351 -3.046429 2.392244 
1 1 1   20    6   33 o   8.5320   1.0685   76.686   16.808   74.342   20.552   81.419   29.208   8.4780   1.2121   8.5860   1.7600 -0.1080198 2.137017 
1 1 1   20    6   34 o   7.4140   1.1812   61.876   16.834   66.852   20.930   52.761   28.329   8.0015   1.3079   6.8266   1.9673 1.174857 2.362380 
1 1 1   20    6   35 o   4.3062   1.0982   16.137   12.681   26.155   17.904   6.0537   17.963   4.9463   1.5927   3.6661   1.5125 1.280264 2.196442 
1 1 1   20    6   36 f   7.8328   0.9156   66.077   13.810   53.611   19.466   78.708   19.594   6.9752   1.4430   8.6903   1.1273 -1.715098 1.831144 
1 1 1   20    6   37 o   14.036   0.6266  202.651   17.558  186.394   24.433  220.012   25.249   13.444   0.9087   14.628   0.8630 -1.183908 1.253177 
1 1 1   20    6   38 o   6.4786   1.0424   47.594   13.265   55.894   18.909   39.551   18.615   7.0842   1.3842   5.8730   1.5588 1.211196 2.084717 
1 1 1   20    6   39 o   4.1782   1.0982   17.267   12.259   19.937   17.789   14.853   16.917   4.3608   1.5817   3.9955   1.5239 0.3653820 2.196333 
1 1 1   20    6   40 f   6.7787   0.9820   51.806   13.100   41.703   17.900   63.457   19.222   5.9530   1.5032   7.6044   1.2639 -1.651360 1.963911 
1 1 1   20    6   41 o   4.9032   1.0875   27.328   12.662   14.054   17.312   42.600   18.569   3.8874   1.5256   5.9189   1.5502 -2.031507 2.174993 
1 1 1   20    6   42 o   2.6101   0.8562 -10.7766   11.061  -1.5360   14.826 -22.3773   16.612   2.8683   1.2779   2.3518   1.1398 0.5164430 1.712409 
1 1 1   20    7    0 o   28.535   0.5372  815.235   30.651  791.499   43.005  839.740   43.697   28.112   0.7649   28.957   0.7545 -0.8446331 1.074390 
1 1 1   20    7    1 o   20.066   0.5326  403.126   21.370  398.893   29.842  407.582   30.616   19.958   0.7476   20.174   0.7588 -0.2157555 1.065232 
1 1 1   20    7    2 o   28.363   0.5430  805.766   30.796  812.626   43.294  798.740   43.816   28.485   0.7599   28.240   0.7758 0.2453194 1.085963 
1 1 1   20    7    3 o   34.121   0.5687  1166.25   38.808  1164.97   54.795  1167.55   54.971   34.103   0.8034   34.140   0.8051 -0.3755951E-01 1.137353 
1 1 1   20    7    4 o   16.559   0.5621  274.595   18.612  268.926   26.028  280.529   26.626   16.385   0.7943   16.734   0.7956 -0.3496838 1.124184 
1 1 1   20    7    5 o   43.797   0.6367  1923.35   55.744  1851.04   78.687  1996.21   78.981   42.968   0.9156   44.625   0.8849 -1.656944 1.273389 
1 1 1   20    7    6 o   28.257   0.5511  800.164   31.147  795.112   44.015  805.232   44.082   28.168   0.7813   28.347   0.7775 -0.1789627 1.102270 
1 1 1   20    7    7 o   20.150   0.5508  407.012   22.194  399.813   31.401  414.198   31.372   19.972   0.7861   20.329   0.7716 -0.3569870 1.101539 
1 1 1   20    7    8 o   48.137   0.6735  2325.45   64.838  2321.63   91.521  2329.30   91.870   48.097   0.9514   48.176   0.9535 -0.7900238E-01 1.346964 
1 1 1   20    7    9 o   8.7342   0.8043   77.639   13.802   93.861   19.469   61.245   19.571   9.6679   1.0069   7.8005   1.2545 1.867380 1.608559 
1 1 1   20    7   10 o   6.1011   1.0504   39.183   12.765   32.997   18.166   45.218   17.943   5.6299   1.5596   6.5723   1.4075 -0.9424424 2.100809 
1 1 1   20    7   11 o   24.215   0.5461  588.102   26.445  585.771   37.532  590.400   37.268   24.167   0.7765   24.263   0.7680 -0.9608459E-01 1.092144 
1 1 1   20    7   12 o   9.7719   0.7399   95.983   14.402  108.068   20.747   84.741   20.010   10.368   1.0005   9.1761   1.0903 1.191507 1.479823 
1 1 1   20    7   13 o   17.379   0.5708  304.177   19.770  278.958   28.253  328.371   27.673   16.667   0.8476   18.090   0.7649 -1.423016 1.141654 
1 1 1   20    7   14 o   4.0344   1.0735   11.627   11.953   16.970   16.957   6.3508   16.852   4.3775   1.5493   3.6912   1.4863 0.6862080 2.147010 
1 1 1   20    7   15 o   10.675   0.6960  114.735   14.853  110.016   20.963  119.492   21.047   10.454   1.0026   10.897   0.9657 -0.4435463 1.392099 
1 1 1   20    7   16 o   36.527   0.5988  1340.48   43.743  1337.86   61.639  1343.13   62.087   36.491   0.8446   36.562   0.8491 -0.7086182E-01 1.197581 
1 1 1   20    7   17 o   33.206   0.5815  1107.81   38.617  1087.57   54.525  1128.18   54.699   32.901   0.8286   33.512   0.8161 -0.6110764 1.163053 
1 1 1   20    7   18 o   12.697   0.6477  162.535   16.382  180.407   23.306  145.084   23.030   13.392   0.8702   12.002   0.9595 1.390042 1.295300 
1 1 1   20    7   19 o   13.927   0.6269  196.709   17.313  221.551   24.177  170.564   24.803   14.843   0.8144   13.010   0.9532 1.832856 1.253751 
1 1 1   20    7   20 o   19.854   0.5654  396.932   22.406  416.138   31.255  376.627   32.136   20.353   0.7678   19.355   0.8302 0.9977531 1.130801 
1 1 1   20    7   21 f   23.700   0.5527  564.901   26.198  568.434   36.991  561.347   37.109   23.775   0.7779   23.625   0.7854 0.1499386 1.105429 
1 1 1   20    7   22 o   11.617   0.6711  136.387   15.551  124.668   21.949  148.199   22.037   11.111   0.9878   12.123   0.9089 -1.012338 1.342282 
1 1 1   20    7   23 o   13.779   0.6198  191.409   17.077  187.952   24.126  194.879   24.174   13.653   0.8835   13.904   0.8693 -0.2511587 1.239509 
1 1 1   20    7   24 f   13.220   0.6409  177.308   16.813  201.883   23.721  152.501   23.833   14.154   0.8380   12.286   0.9700 1.868305 1.281798 
1 1 1   20    7   25 o   13.564   0.6376  185.712   17.273  198.537   24.608  173.258   24.250   14.029   0.8770   13.099   0.9256 0.9300203 1.275141 
1 1 1   20    7   26 o   5.2970   1.2030   29.188   14.923   37.159   18.447   14.095   25.384   5.9058   1.5443   4.6881   1.8450 1.217692 2.405982 
1 1 1   20    7   27 o   14.946   0.7527  219.402   21.413  204.405   26.124  250.105   37.379   14.220   0.9186   15.671   1.1926 -1.451600 1.505362 
1 1 1   20    7   28 o   4.2440   1.2361   4.3182   17.614  -9.4011   25.377   17.073   24.468   3.7166   1.6627   4.7714   1.8296 -1.054816 2.472269 
1 1 1   20    7   29 o   10.783   1.0319  118.160   22.255   0.0000   0.0000  118.160   22.255  ?   ?    10.783   1.0319      ?      ? 
1 1 1   20    7   30 o   12.575   0.9488  160.425   23.862   0.0000   0.0000  160.425   23.862  ?   ?    12.575   0.9488      ?      ? 
1 1 1   20    7   31 o   19.138   1.1643  375.149   44.567   0.0000   0.0000  375.149   44.567  ?   ?    19.138   1.1643      ?      ? 
1 1 1   20    7   32 o   3.8058   1.1569  -5.0650   14.858 -13.3746   17.698   14.768   27.342   2.8501   1.3181   4.7616   1.9017 -1.911476 2.313841 
1 1 1   20    7   33 o   16.498   0.7615  284.202   23.162  291.872   28.059  267.797   41.034   16.945   0.8280   16.051   1.2782 0.8934517 1.522952 
1 1 1   20    7   34 o   10.957   0.8934  119.621   18.513  109.077   22.372  142.529   32.975   10.283   1.0878   11.631   1.4176 -1.347832 1.786875 
1 1 1   20    7   35 o   7.2469   0.9932   57.299   13.870   56.069   19.304   58.612   19.942   7.1677   1.3968   7.3261   1.4122 -0.1584864 1.986353 
1 1 1   20    7   36 o   3.7292   1.0540   8.4994   12.046   13.480   17.017   3.4973   17.054   4.0124   1.5289   3.4461   1.4514 0.5663378 2.108097 
1 1 1   20    7   37 o   9.6426   0.7644   97.119   14.669   84.889   20.334  110.391   21.183   8.9904   1.1309   10.295   1.0288 -1.304387 1.528867 
1 1 1   20    7   38 o   9.8372   0.7628  102.598   14.797   83.107   20.766  122.699   21.089   8.8350   1.1752   10.839   0.9728 -2.004366 1.525593 
1 1 1   20    7   39 o   2.9789   0.9434  -4.0786   11.615  -7.0620   16.256  -0.9676   16.601   2.8385   1.2943   3.1193   1.3728 -0.2807918 1.886721 
1 1 1   20    7   40 o   6.6567   0.9696   51.571   12.841   74.410   18.320   29.513   18.004   8.3136   1.1018   4.9997   1.5958 3.313824 1.939193 
1 1 1   20    7   41 o   7.0792   1.0230   59.354   14.243   42.843   19.928   76.593   20.363   5.8648   1.6367   8.2936   1.2277 -2.428773 2.045982 
1 1 1   20    7   42 o   5.0180   1.1078   30.825   13.151   44.839   18.769   17.309   18.433   5.9825   1.5545   4.0535   1.5788 1.928961 2.215684 
1 1 1   20    8    0 o   13.606   0.5840  185.628   15.868  189.237   21.987  181.704   22.924   13.745   0.7998   13.467   0.8511 0.2778568 1.167958 
1 1 1   20    8    1 o   18.012   0.5362  324.911   19.315  321.750   27.173  328.140   27.459   17.924   0.7580   18.101   0.7585 -0.1771145 1.072344 
1 1 1   20    8    2 o   42.523   0.6225  1812.03   52.924  1757.39   74.522  1867.64   75.175   41.875   0.8898   43.171   0.8707 -1.295612 1.244923 
1 1 1   20    8    3 o   14.310   0.5829  205.327   16.673  210.185   23.347  200.272   23.818   14.484   0.8060   14.137   0.8424 0.3469505 1.165856 
1 1 1   20    8    4 o   19.129   0.5391  367.067   20.589  391.032   29.088  343.005   29.147   19.757   0.7361   18.502   0.7877 1.255405 1.078126 
1 1 1   20    8    5 o   35.359   0.5797  1253.40   40.985  1213.44   57.807  1293.77   58.117   34.791   0.8308   35.927   0.8088 -1.135445 1.159472 
1 1 1   20    8    6 o   59.467   0.7643  3552.51   90.890  3605.04  128.426  3499.80  128.650   59.910   1.0718   59.024   1.0898 0.8853455 1.528560 
1 1 1   20    8    7 o   29.895   0.5566  895.872   33.277  882.711   46.902  909.213   47.221   29.674   0.7903   30.116   0.7840 -0.4427643 1.113188 
1 1 1   20    8    8 o   35.423   0.5877  1258.43   41.632  1281.86   58.983  1235.16   58.771   35.753   0.8249   35.094   0.8373 0.6588287 1.175399 
1 1 1   20    8    9 o   17.408   0.5684  304.969   19.705  333.729   27.689  275.456   28.049   18.245   0.7588   16.571   0.8464 1.674381 1.136714 
1 1 1   20    8   10 o   12.978   0.6271  169.082   16.274  170.558   22.904  167.576   23.128   13.036   0.8785   12.920   0.8950 0.1153831 1.254162 
1 1 1   20    8   11 o   39.823   0.6147  1592.21   48.955  1599.31   69.318  1585.15   69.146   39.912   0.8684   39.734   0.8701 0.1774788 1.229309 
1 1 1   20    8   12 o   17.939   0.5593  322.997   20.065  320.714   28.451  325.257   28.303   17.876   0.7958   18.003   0.7861 -0.1269646 1.118548 
1 1 1   20    8   13 o   34.624   0.5859  1203.90   40.571  1206.80   57.277  1200.98   57.476   34.667   0.8261   34.582   0.8310 0.8463287E-01 1.171770 
1 1 1   20    8   14 o   23.136   0.5499  537.774   25.401  498.330   35.759  577.947   36.089   22.276   0.8026   23.996   0.7520 -1.719790 1.099870 
1 1 1   20    8   15 o   6.8661   0.9736   48.794   13.114   57.983   18.744   39.983   18.354   7.5760   1.2371   6.1562   1.5036 1.419820 1.947107 
1 1 1   20    8   16 o   51.777   0.7085  2698.99   73.347  2622.25  103.517  2776.36  103.942   51.033   1.0142   52.520   0.9896 -1.486843 1.416977 
1 1 1   20    8   17 o   30.239   0.5672  919.004   34.291  889.183   48.478  948.866   48.511   29.745   0.8149   30.732   0.7893 -0.9867554 1.134449 
1 1 1   20    8   18 o   15.330   0.5950  236.477   18.233  228.715   25.827  244.188   25.744   15.077   0.8565   15.582   0.8261 -0.5049887 1.189945 
1 1 1   20    8   19 o   36.107   0.5977  1311.21   43.161  1287.90   60.992  1334.60   61.086   35.784   0.8522   36.431   0.8384 -0.6464806 1.195483 
1 1 1   20    8   20 o   14.075   0.6187  199.429   17.407  206.360   24.583  192.460   24.652   14.322   0.8582   13.828   0.8914 0.4940386 1.237400 
1 1 1   20    8   21 o   24.165   0.5546  587.561   26.803  585.055   38.001  590.043   37.810   24.113   0.7880   24.217   0.7807 -0.1039562 1.109200 
1 1 1   20    8   22 o   12.001   0.6572  145.316   15.773  145.665   22.243  144.964   22.372   12.016   0.9255   11.986   0.9332 0.2980328E-01 1.314344 
1 1 1   20    8   23 o   8.6424   0.8869   78.332   14.252   50.965   19.713  108.304   20.630   6.9335   1.4673   10.351   0.9965 -3.417682 1.773719 
1 1 1   20    8   24 o   4.2562   1.0725   13.469   12.605   26.863   17.405  -1.3033   18.278   5.1010   1.5606   3.4115   1.4715 1.689471 2.144900 
1 1 1   20    8   25 o   21.232   0.7978  454.084   33.879  454.084   33.879   0.0000   0.0000   21.232   0.7978  ?   ?       ?      ? 
1 1 1   20    8   26 o   21.494   0.7987  465.552   34.334  465.552   34.334   0.0000   0.0000   21.494   0.7987  ?   ?       ?      ? 
1 1 1   20    8   27 o   4.9918   1.2325   20.941   14.653   14.457   18.034   33.539   25.137   4.2385   1.5829   5.7451   1.8897 -1.506585 2.465058 
1 1 1   20    8   28 o   5.9840   1.3905   36.506   19.497   44.192   27.122   28.286   28.048   6.4347   1.9437   5.5332   1.9890 0.9014726 2.780958 
1 1 1   20    8   29 o   7.1773   1.4202   54.840   19.665   0.0000   0.0000   54.840   19.665  ?   ?    7.1773   1.4202      ?      ? 
1 1 1   20    8   30 o   16.802   0.8678  285.877   29.162   0.0000   0.0000  285.877   29.162  ?   ?    16.802   0.8678      ?      ? 
1 1 1   20    8   31 o   18.721   0.8183  354.815   30.637   0.0000   0.0000  354.815   30.637  ?   ?    18.721   0.8183      ?      ? 
1 1 1   20    8   32 o   23.826   0.7051  581.637   31.358  584.469   38.137  575.726   55.098   24.009   0.7942   23.642   1.1653 0.3669090 1.410180 
1 1 1   20    8   33 o   11.000   0.9497  132.711   18.711  142.725   22.575  110.733   33.443   11.813   0.9555   10.186   1.6416 1.626754 1.899403 
1 1 1   20    8   34 o   3.8144   1.1584   2.3286   14.970   2.6536   18.099   1.6246   26.636   3.5148   1.4886   4.1140   1.7754 -0.5991778 2.316859 
1 1 1   20    8   35 o   4.9915   1.1275   26.724   12.927   20.279   18.535   32.828   18.038   4.5413   1.6185   5.4418   1.5703 -0.9004788 2.255075 
1 1 1   20    8   36 o   11.995   0.6786  148.623   16.267  141.704   22.908  155.661   23.103   11.706   0.9785   12.284   0.9404 -0.5784464 1.357132 
1 1 1   20    8   37 o   3.2832   0.9944  -1.9138   12.118   10.592   17.935 -12.4172   16.437   3.8636   1.5411   2.7028   1.2569 1.160790 1.988724 
1 1 1   20    8   38 o   4.0303   1.0814   12.659   12.939  -0.8590   18.764   24.914   17.867   3.3252   1.4615   4.7355   1.5942 -1.410295 2.162745 
1 1 1   20    8   39 o   4.2206   1.1935   14.698   14.473   18.421   25.459   12.920   17.592   4.5405   1.8274   3.9007   1.5356 0.6397638 2.386956 
1 1 1   20    8   40 o   4.0391   1.1413   9.6934   13.964   27.773   23.138  -0.6653   17.514   4.8988   1.7997   3.1793   1.4041 1.719453 2.282642 
1 1 1   20    8   41 o   3.6410   1.0966   6.8008   14.241  -4.2939   23.616   13.140   17.851   3.4425   1.5659   3.8396   1.5355 -0.3970973 2.193137 
1 1 1   20    8   42 o   7.7225   1.1167   76.715   16.258   63.562   26.680   84.483   20.505   6.7888   1.8935   8.6562   1.1844 -1.867404 2.233438 
1 1 1   20    9    0 o   34.965   0.5686  1224.94   39.732  1162.43   55.836  1289.06   56.550   34.060   0.8197   35.870   0.7882 -1.809971 1.137182 
1 1 1   20    9    1 o   12.639   0.6013  160.131   15.186  160.845   21.060  159.358   21.917   12.669   0.8312   12.609   0.8691 0.5996609E-01 1.202592 
1 1 1   20    9    2 o   7.6907   0.8733   62.373   12.641   78.995   17.516   44.311   18.260   8.8734   0.9870   6.5081   1.4409 2.365328 1.746535 
1 1 1   20    9    3 o   40.603   0.6091  1653.04   49.437  1583.07   69.544  1724.51   70.290   39.733   0.8751   41.474   0.8474 -1.740479 1.218182 
1 1 1   20    9    4 f   36.182   0.5813  1312.75   42.053  1273.87   59.431  1351.75   59.514   35.644   0.8337   36.720   0.8104 -1.076122 1.162626 
1 1 1   20    9    5 o   18.974   0.5420  361.017   20.535  387.263   29.195  335.319   28.888   19.658   0.7426   18.289   0.7898 1.368370 1.084049 
1 1 1   20    9    6 o   10.399   0.6884  108.425   14.302  101.463   19.882  115.890   20.587   10.053   0.9889   10.745   0.9580 -0.6922569 1.376788 
1 1 1   20    9    7 o   17.946   0.5615  323.005   20.148  316.568   28.631  329.319   28.358   17.768   0.8057   18.124   0.7823 -0.3557034 1.123027 
1 1 1   20    9    8 o   31.039   0.5604  966.158   34.789  965.523   49.237  966.791   49.163   31.029   0.7934   31.050   0.7917 -0.2054596E-01 1.120819 
1 1 1   20    9    9 o   20.766   0.5467  432.734   22.689  446.499   31.914  418.665   32.264   21.101   0.7562   20.430   0.7896 0.6708469 1.093305 
1 1 1   20    9   10 o   29.614   0.5605  879.955   33.195  872.357   46.991  887.523   46.900   29.486   0.7968   29.742   0.7884 -0.2562408 1.120966 
1 1 1   20    9   11 o   10.801   0.6761  117.342   14.588  124.162   20.666  110.569   20.595   11.115   0.9296   10.486   0.9820 0.6290464 1.352244 
1 1 1   20    9   12 o   28.135   0.5575  794.714   31.344  837.638   44.550  752.640   44.107   28.890   0.7710   27.380   0.8054 1.509472 1.115004 
1 1 1   20    9   13 o   10.293   0.7149  107.036   14.523  129.626   20.884   85.882   20.210   11.354   0.9197   9.2312   1.0946 2.122830 1.429712 
1 1 1   20    9   14 o   12.538   0.6415  158.080   16.085  157.774   22.814  158.382   22.683   12.526   0.9107   12.551   0.9037 -0.2466869E-01 1.282937 
1 1 1   20    9   15 o   18.963   0.5596  361.122   21.218  350.317   29.971  371.979   30.043   18.677   0.8023   19.248   0.7804 -0.5709972 1.119268 
1 1 1   20    9   16 o   29.660   0.5644  883.764   33.481  878.688   47.260  888.878   47.440   29.575   0.7990   29.746   0.7974 -0.1712570 1.128830 
1 1 1   20    9   17 o   20.157   0.5547  408.458   22.338  431.840   31.730  385.482   31.453   20.732   0.7653   19.582   0.8031 1.149046 1.109312 
1 1 1   20    9   18 o   10.034   0.7331  101.656   14.700  105.233   20.676   97.999   20.905   10.215   1.0120   9.8535   1.0608 0.3614693 1.466107 
1 1 1   20    9   19 f   42.299   0.6380  1800.61   53.964  1765.15   76.156  1836.37   76.479   41.879   0.9092   42.720   0.8951 -0.8407402 1.275918 
1 1 1   20    9   20 o   17.912   0.5690  322.856   20.381  318.162   28.915  327.490   28.732   17.782   0.8131   18.043   0.7962 -0.2610760 1.137982 
1 1 1   20    9   21 o   8.9214   0.8111   80.632   14.470   82.427   20.639   78.898   20.292   9.0192   1.1442   8.8235   1.1499 0.1957502 1.622143 
1 1 1   20    9   22 o   7.4805   0.9602   59.959   13.647   30.042   18.852   92.900   19.782   5.3768   1.6196   9.5843   1.0320 -4.207568 1.920468 
1 1 1   20    9   23 o   10.075   0.7363  102.673   14.833  104.924   21.233  100.528   20.731   10.183   1.0426   9.9672   1.0399 0.2152596 1.472575 
1 1 1   20    9   24 o   6.8189   1.0531   49.285   13.979   42.504   19.351   56.686   20.217   6.3124   1.5453   7.3254   1.4312 -1.013098 2.106249 
1 1 1   20    9   25 f   17.015   0.7049  290.923   22.733  286.853   27.911  298.945   39.181   16.869   0.8273   17.160   1.1417 -0.2903519 1.409889 
1 1 1   20    9   26 o   22.916   0.6730  514.983   29.286  482.332   35.663  582.598   51.321   21.869   0.8154   23.962   1.0709 -2.092758 1.345946 
1 1 1   20    9   27 o   4.5193   1.2342   12.375   15.107   6.9548   18.416   23.529   26.418   3.8242   1.5489   5.2144   1.9220 -1.390224 2.468392 
1 1 1   20    9   28 o   6.2809   1.9239   42.033   26.444   0.0000   0.0000   42.033   26.444  ?   ?    6.2809   1.9239      ?      ? 
1 1 1   20    9   29 o   11.724   0.9990  139.629   23.424   0.0000   0.0000  139.629   23.424  ?   ?    11.724   0.9990      ?      ? 
1 1 1   20    9   30 o   16.800   0.8362  285.702   28.096   0.0000   0.0000  285.702   28.096  ?   ?    16.800   0.8362      ?      ? 
1 1 1   20    9   31 o   9.9614   1.1382  101.748   22.677   0.0000   0.0000  101.748   22.677  ?   ?    9.9614   1.1382      ?      ? 
1 1 1   20    9   32 o   7.7985   1.1837   66.325   17.013   67.063   20.462   64.674   30.622   8.0381   1.2728   7.5589   1.9960 0.4792027 2.367327 
1 1 1   20    9   33 o   6.2782   1.2562   46.062   16.639   53.772   20.253   30.050   29.186   7.0172   1.4892   5.5392   2.0234 1.478045 2.512299 
1 1 1   20    9   34 o   5.3265   1.2695   30.323   15.544   32.298   18.777   26.021   27.705   5.4156   1.6131   5.2374   1.9607 0.1781492 2.538998 
1 1 1   20    9   35 o   12.402   0.6747  159.906   16.509  131.637   23.485  187.520   23.211   11.273   1.0416   13.531   0.8577 -2.257265 1.349324 
1 1 1   20    9   36 o   4.1926   1.0703   12.198   14.257 -24.4383   24.376   31.245   17.577   3.0984   1.4687   5.2868   1.5572 -2.188418 2.140511 
1 1 1   20    9   37 o   3.7244   1.0735  -5.9988   13.558   27.145   23.098 -23.4217   16.747   5.0404   1.8057   2.4085   1.1617 2.631850 2.147067 
1 1 1   20    9   38 o   8.6653   1.0563   89.372   16.368   72.188   27.803   98.486   20.248   7.6939   1.8330   9.6367   1.0506 -1.942819 2.112696 
1 1 1   20    9   39 o   6.7505   1.1462   49.421   14.984   77.525   25.708   34.964   18.439   8.0768   1.6473   5.4242   1.5941 2.652621 2.292361 
1 1 1   20    9   40 f   8.1674   1.1204   86.541   16.855   56.349   27.673  104.349   21.253   6.5190   1.9620   9.8158   1.0826 -3.296782 2.240863 
1 1 1   20    9   41 f   4.8795   1.1488   29.361   13.121   29.677   18.785   29.061   18.335   4.8996   1.6347   4.8594   1.6147 0.4023886E-01 2.297661 
1 1 1   20   10    0 o   11.160   0.6303  124.805   14.013  110.218   19.461  140.511   20.194   10.482   0.9283   11.838   0.8529 -1.356027 1.260654 
1 1 1   20   10    1 o   19.705   0.5251  389.144   20.668  362.860   29.003  416.263   29.460   19.028   0.7621   20.383   0.7227 -1.354412 1.050270 
1 1 1   20   10    2 o   8.7645   0.7253   77.103   12.712   75.117   17.810   79.165   18.148   8.6494   1.0296   8.8796   1.0219 -0.2302551 1.450616 
1 1 1   20   10    3 o   21.489   0.5256  462.729   22.573  439.252   31.699  486.881   32.151   20.935   0.7571   22.042   0.7293 -1.107592 1.051230 
1 1 1   20   10    4 o   25.650   0.5304  659.409   27.207  651.704   38.370  667.201   38.584   25.500   0.7524   25.801   0.7477 -0.3017578 1.060719 
1 1 1   20   10    5 o   33.599   0.5680  1131.93   38.169  1137.78   53.858  1126.03   54.101   33.686   0.7994   33.511   0.8072 0.1752663 1.136067 
1 1 1   20   10    6 o   26.152   0.5390  685.653   28.189  699.470   39.944  671.943   39.787   26.415   0.7561   25.889   0.7684 0.5260448 1.078027 
1 1 1   20   10    7 o   42.659   0.6299  1826.49   53.738  1841.81   76.026  1811.18   75.968   42.838   0.8874   42.480   0.8942 0.3589134 1.259745 
1 1 1   20   10    8 o   12.620   0.6379  160.224   15.994  184.137   22.888  137.402   22.359   13.546   0.8448   11.695   0.9559 1.850394 1.275748 
1 1 1   20   10    9 o   21.100   0.5435  446.571   22.925  428.632   32.212  464.984   32.634   20.670   0.7792   21.530   0.7579 -0.8605423 1.086981 
1 1 1   20   10   10 o   22.536   0.5454  509.549   24.579  505.669   34.445  513.574   35.083   22.449   0.7672   22.623   0.7754 -0.1739635 1.090762 
1 1 1   20   10   11 o   14.006   0.6028  197.061   16.876  205.835   23.965  188.431   23.769   14.316   0.8370   13.696   0.8678 0.6207981 1.205645 
1 1 1   20   10   12 o   14.163   0.5931  201.624   16.777  214.678   23.805  188.742   23.647   14.620   0.8141   13.705   0.8627 0.9152079 1.186183 
1 1 1   20   10   13 o   33.131   0.5758  1102.56   38.151  1096.99   53.904  1108.16   54.002   33.047   0.8156   33.215   0.8129 -0.1682854 1.151511 
1 1 1   20   10   14 o   9.8995   0.7173   98.602   14.156  109.682   20.353   88.219   19.703   10.440   0.9747   9.3585   1.0527 1.081870 1.434625 
1 1 1   20   10   15 o   7.5132   0.9049   58.172   13.238   52.169   18.775   64.106   18.667   7.0581   1.3795   7.9683   1.1713 -0.9101877 1.809700 
1 1 1   20   10   16 f   10.470   0.7041  110.298   14.730  116.420   21.294  104.681   20.398   10.748   0.9906   10.191   1.0008 0.5570812 1.408153 
1 1 1   20   10   17 o   10.115   0.7284  103.146   14.729   99.637   20.493  106.896   21.184   9.9375   1.0311   10.293   1.0290 -0.3558149 1.456711 
1 1 1   20   10   18 o   12.201   0.6509  149.976   15.856  139.566   22.370  160.485   22.478   11.773   0.9501   12.630   0.8899 -0.8568583 1.301767 
1 1 1   20   10   19 o   11.545   0.6767  134.542   15.578  122.076   21.941  147.214   22.122   11.001   0.9973   12.089   0.9150 -1.087987 1.353420 
1 1 1   20   10   20 o   6.7223   1.0135   47.884   13.220   42.794   18.693   52.976   18.698   6.3468   1.4969   7.0978   1.3667 -0.7510204 2.027002 
1 1 1   20   10   21 o   8.0816   0.9123   68.745   13.916   47.898   19.528   90.253   19.835   6.7170   1.4924   9.4462   1.0499 -2.729202 1.824692 
1 1 1   20   10   22 f   28.339   0.5655  809.055   32.037  785.464   45.496  832.259   45.120   27.925   0.8146   28.752   0.7846 -0.8272762 1.131025 
1 1 1   20   10   23 f   16.721   0.5846  281.619   19.545  275.237   27.328  288.302   27.966   16.527   0.8267   16.915   0.8267 -0.3877316 1.169129 
1 1 1   20   10   24 f   20.975   0.5640  443.286   23.644  463.276   33.535  423.528   33.340   21.448   0.7818   20.502   0.8131 0.9466305 1.127961 
1 1 1   20   10   25 o   4.6319   1.2148   17.822   14.647   18.982   18.372   15.799   24.264   4.5604   1.6128   4.7034   1.8171 -0.1429667 2.429649 
1 1 1   20   10   26 o   31.199   0.7155  989.910   41.927  996.539   51.283  976.546   72.811   31.430   0.8158   30.968   1.1756 0.4619846 1.430933 
1 1 1   20   10   27 o   3.8778   1.1635   2.3113   14.844   2.0329   18.074   2.8881   26.020   3.5395   1.4927   4.2160   1.7852 -0.6764836 2.326981 
1 1 1   20   10   28 o   32.342   0.8311  1057.22   53.760   0.0000   0.0000  1057.22   53.760  ?   ?    32.342   0.8311      ?      ? 
1 1 1   20   10   29 o   13.674   0.9230  189.605   25.240   0.0000   0.0000  189.605   25.240  ?   ?    13.674   0.9230      ?      ? 
1 1 1   20   10   30 o   19.212   0.8325  373.749   31.989   0.0000   0.0000  373.749   31.989  ?   ?    19.212   0.8325      ?      ? 
1 1 1   20   10   31 o   6.4815   1.2306   46.966   15.827   41.518   27.558   49.648   19.334   6.1915   1.9741   6.7715   1.4698 -0.5799565 2.461166 
1 1 1   20   10   32 o   5.5715   1.3869   31.308   19.446   23.541   28.270   38.283   26.792   5.1899   1.9722   5.9530   1.9506 -0.7630796 2.773893 
1 1 1   20   10   33 o   6.3634   1.3598   45.491   19.702   60.898   26.831   27.460   29.025   7.3399   1.8332   5.3869   2.0088 1.953015 2.719552 
1 1 1   20   10   34 o   10.094   1.1407  111.456   22.152   88.964   30.618  136.162   32.089   8.8729   1.7872   11.316   1.4179 -2.442823 2.281305 
1 1 1   20   10   35 o   8.7738   1.1090   93.941   17.054   60.648   29.221  111.139   21.002   7.1878   1.9728   10.360   1.0136 -3.171970 2.217980 
1 1 1   20   10   36 f   10.364   0.8886  112.103   17.691  121.552   29.884  107.004   21.950   10.617   1.4073   10.111   1.0854 0.5056868 1.777291 
1 1 1   20   10   37 o   5.5760   1.0836   35.688   12.716   26.940   18.011   44.382   17.956   4.9061   1.5989   6.2460   1.4631 -1.339859 2.167271 
1 1 1   20   10   38 o   7.9959   0.9587   72.587   14.415  100.268   20.762   46.827   20.029   9.7016   1.0700   6.2902   1.5910 3.411406 1.917343 
1 1 1   20   10   39 o   3.7939   1.0709   11.652   12.198   12.016   18.340   11.364   16.334   3.8678   1.5530   3.7199   1.4748 0.1478927 2.141721 
1 1 1   20   10   40 o   4.0467   1.0994   15.876   12.677   22.382   18.411   10.012   17.481   4.4350   1.6090   3.6583   1.4987 0.7766967 2.198830 
1 1 1   20   10   41 o   9.0279   0.8394   91.544   15.121   94.118   20.939   88.738   21.860   9.2004   1.1379   8.8553   1.2343 0.3451500 1.678816 
1 1 1   20   11    0 o   63.751   0.7956  4085.32  101.390  3937.68  143.111  4234.10  143.664   62.589   1.1433   64.913   1.1066 -2.323559 1.591100 
1 1 1   20   11    1 o   13.394   0.5809  179.434   15.526  163.207   21.421  197.394   22.536   12.757   0.8396   14.032   0.8030 -1.274362 1.161779 
1 1 1   20   11    2 o   41.187   0.6107  1701.47   50.299  1660.19   70.831  1743.46   71.440   40.682   0.8705   41.692   0.8568 -1.009701 1.221420 
1 1 1   20   11    3 o   21.214   0.5319  451.094   22.567  449.270   31.693  452.971   32.142   21.171   0.7485   21.258   0.7560 -0.8653259E-01 1.063866 
1 1 1   20   11    4 o   5.2408   0.9684   27.648   11.474   46.886   16.205   8.3098   16.247   6.7181   1.2522   3.7635   1.4776 2.954569 1.936842 
1 1 1   20   11    5 o   32.051   0.5590  1030.33   35.830  1048.50   50.596  1012.06   50.746   32.335   0.7824   31.766   0.7987 0.5686760 1.118067 
1 1 1   20   11    6 o   29.301   0.5488  861.055   32.159  866.442   45.485  855.670   45.475   29.393   0.7738   29.209   0.7785 0.1837921 1.097579 
1 1 1   20   11    7 o   24.798   0.5390  616.859   26.730  604.715   37.810  628.993   37.794   24.553   0.7700   25.043   0.7546 -0.4895363 1.078075 
1 1 1   20   11    8 o   45.025   0.6483  2036.72   58.375  2039.54   82.569  2033.89   82.539   45.056   0.9163   44.993   0.9172 0.6262589E-01 1.296506 
1 1 1   20   11    9 o   5.3716   0.9914   28.141   12.256   51.495   17.653   6.4076   17.030   7.0318   1.3032   3.7114   1.4943 3.320375 1.982746 
1 1 1   20   11   10 o   7.3653   0.9110   56.604   12.783   76.194   18.399   38.326   17.773   8.6988   1.0576   6.0318   1.4835 2.667048 1.821905 
1 1 1   20   11   11 o   12.710   0.6164  162.306   15.666  159.621   21.948  165.094   22.369   12.603   0.8708   12.817   0.8726 -0.2140751 1.232773 
1 1 1   20   11   12 f   23.484   0.5470  553.663   25.690  565.339   36.532  542.240   36.134   23.730   0.7697   23.239   0.7774 0.4907570 1.094045 
1 1 1   20   11   13 o   31.283   0.5684  983.443   35.502  914.376   50.009  1053.62   50.408   30.171   0.8288   32.395   0.7780 -2.224491 1.136733 
1 1 1   20   11   14 o   11.552   0.6444  134.459   14.854  124.365   21.056  144.460   20.959   11.117   0.9470   11.987   0.8742 -0.8700533 1.288817 
1 1 1   20   11   15 o   19.955   0.5506  400.148   21.965  414.618   31.143  385.825   30.985   20.315   0.7665   19.594   0.7907 0.7209587 1.101198 
1 1 1   20   11   16 o   6.2619   1.0420   41.400   12.839   45.143   18.519   37.936   17.817   6.5364   1.4541   5.9874   1.4930 0.5489707 2.084069 
1 1 1   20   11   17 o   9.4538   0.7369   90.148   13.929   89.228   19.872   91.037   19.529   9.4053   1.0564   9.5023   1.0276 -0.9702015E-01 1.473774 
1 1 1   20   11   18 o   19.163   0.5585  369.207   21.388  352.056   30.143  386.600   30.354   18.712   0.8054   19.613   0.7738 -0.9006481 1.116924 
1 1 1   20   11   19 o   5.8789   1.0579   36.790   12.564   30.548   17.973   42.757   17.572   5.4032   1.5698   6.3546   1.4185 -0.9513121 2.115791 
1 1 1   20   11   20 o   16.676   0.5797  280.095   19.321  267.043   27.254  293.283   27.395   16.283   0.8369   17.069   0.8025 -0.7861462 1.159453 
1 1 1   20   11   21 o   1.9912   0.9874 -46.9886   10.610 -35.2340   14.903 -59.0671   15.107   1.9912   0.9874  ?   ?       ?      ? 
1 1 1   20   11   22 f   10.095   0.7559  105.550   14.791   76.789   21.087  133.404   20.751   8.6924   1.2129   11.498   0.9024 -2.805944 1.511782 
1 1 1   20   11   23 o   33.510   0.5875  1131.75   39.374  1120.99   55.569  1142.61   55.798   33.349   0.8331   33.671   0.8286 -0.3215103 1.175019 
1 1 1   20   11   24 o   10.978   0.7152  122.106   15.670  112.596   22.094  131.732   22.228   10.543   1.0478   11.414   0.9737 -0.8707466 1.430391 
1 1 1   20   11   25 o   14.217   0.7882  210.114   20.800  219.070   25.430  192.013   36.154   14.730   0.8632   13.704   1.3191 1.026580 1.576459 
1 1 1   20   11   26 o   9.9979   0.9312  103.347   17.898  106.443   22.622   98.165   29.268   10.234   1.1052   9.7621   1.4990 0.4716806 1.862443 
1 1 1   20   11   27 o   14.108   0.7894  202.328   21.177  201.366   26.162  204.156   36.066   14.100   0.9278   14.117   1.2774 -0.1699352E-01 1.578786 
1 1 1   20   11   28 o   5.8759   1.5984   37.122   19.282   0.0000   0.0000   37.122   19.282  ?   ?    5.8759   1.5984      ?      ? 
1 1 1   20   11   29 o   13.818   0.9052  193.665   25.016   0.0000   0.0000  193.665   25.016  ?   ?    13.818   0.9052      ?      ? 
1 1 1   20   11   30 o   9.3587   1.1400   89.802   21.338   0.0000   0.0000   89.802   21.338  ?   ?    9.3587   1.1400      ?      ? 
1 1 1   20   11   31 o   6.9294   1.1658   46.948   16.264   84.628   27.142   25.836   20.316   8.8280   1.5960   5.0308   1.6999 3.797147 2.331698 
1 1 1   20   11   32 f   12.247   1.0018  157.685   24.534  154.804   34.631  160.588   34.762   12.130   1.4275   12.364   1.4058 -0.2337933 2.003554 
1 1 1   20   11   33 o   6.7217   1.3317   49.579   19.982   25.127   27.454   77.125   29.139   5.1874   1.9499   8.2559   1.8143 -3.068540 2.663390 
1 1 1   20   11   34 o   9.0071   1.1410  101.057   17.767  120.931   21.710   60.752   30.917   10.821   1.0032   7.1932   2.0497 3.627859 2.282004 
1 1 1   20   11   35 o   13.043   0.6411  175.643   16.670  160.992   23.679  190.039   23.473   12.485   0.9483   13.602   0.8629 -1.116886 1.282154 
1 1 1   20   11   36 o   3.2907   1.0048   0.7801   12.096   2.5708   16.763  -1.1654   17.473   3.3471   1.4256   3.2342   1.4162 0.1129777 2.009506 
1 1 1   20   11   37 o   3.2243   0.9844   0.4463   11.803  -6.0078   16.880   6.6205   16.510   2.9491   1.3345   3.4994   1.4474 -0.5502651 1.968760 
1 1 1   20   11   38 o   6.0936   1.0377   42.156   13.005   63.396   19.479   25.072   17.469   7.4901   1.3500   4.6971   1.5763 2.793018 2.075395 
1 1 1   20   11   39 o   3.5047   1.0334   5.8820   12.017   13.211   18.513   0.5458   15.797   3.9205   1.5652   3.0890   1.3498 0.8314137 2.066796 
1 1 1   20   11   40 o   6.8437   1.0462   56.459   13.943   65.590   19.692   47.279   19.745   7.5030   1.3624   6.1843   1.5881 1.318681 2.092441 
1 1 1   20   11   41 o   4.1991   1.1120   20.184   12.664   17.280   18.203   22.907   17.629   4.0272   1.5689   4.3710   1.5762 -0.3437600 2.223917 
1 1 1   20   12    0 o   17.678   0.5263  313.348   18.605  319.539   26.206  307.056   26.417   17.855   0.7339   17.501   0.7547 0.3533936 1.052678 
1 1 1   20   12    1 o   22.924   0.5213  526.815   23.890  507.924   33.656  545.997   33.915   22.509   0.7476   23.339   0.7266 -0.8299980 1.042502 
1 1 1   20   12    2 o   25.753   0.5261  664.743   27.095  651.811   38.010  678.102   38.633   25.498   0.7453   26.008   0.7427 -0.5093880 1.052219 
1 1 1   20   12    3 o   5.1816   1.0482   27.751   11.414   28.688   16.303   26.851   15.986   5.2594   1.4849   5.1037   1.4799 0.1556740 2.096395 
1 1 1   20   12    4 o   19.708   0.5305  389.371   20.906  381.554   29.280  397.502   29.861   19.506   0.7505   19.910   0.7499 -0.4035416 1.060957 
1 1 1   20   12    5 o   9.0754   0.7455   83.470   13.202   61.331   18.291  107.541   19.073   7.8035   1.1720   10.347   0.9217 -2.543805 1.490975 
1 1 1   20   12    6 o   30.275   0.5523  919.771   33.429  884.890   47.120  955.120   47.434   29.696   0.7934   30.855   0.7687 -1.159182 1.104677 
1 1 1   20   12    7 o   32.693   0.5642  1072.78   36.888  1068.95   52.219  1076.59   52.115   32.635   0.8001   32.752   0.7956 -0.1170006 1.128317 
1 1 1   20   12    8 o   13.317   0.5984  178.051   15.932  175.988   22.197  180.242   22.881   13.238   0.8384   13.396   0.8540 -0.1579733 1.196764 
1 1 1   20   12    9 o   18.109   0.5505  329.394   19.923  314.803   28.198  343.938   28.153   17.707   0.7962   18.512   0.7604 -0.8045235 1.101010 
1 1 1   20   12   10 o   34.097   0.5791  1167.91   39.487  1186.00   55.838  1149.81   55.847   34.363   0.8125   33.832   0.8254 0.5307579 1.158173 
1 1 1   20   12   11 f   20.242   0.5451  411.188   22.059  396.722   30.871  426.279   31.531   19.878   0.7765   20.606   0.7651 -0.7283916 1.090105 
1 1 1   20   12   12 o   16.175   0.5676  262.796   18.357  269.314   25.945  256.262   25.977   16.377   0.7921   15.973   0.8131 0.4035559 1.135187 
1 1 1   20   12   13 o   7.2257   0.8920   53.729   12.521   45.305   17.427   62.716   18.001   6.5683   1.3709   7.8830   1.1417 -1.314696 1.784081 
1 1 1   20   12   14 o   18.578   0.5554  346.812   20.630  334.909   29.034  358.950   29.319   18.255   0.7952   18.901   0.7756 -0.6461296 1.110829 
1 1 1   20   12   15 o   15.301   0.5811  235.753   17.747  218.582   25.098  252.924   25.098   14.740   0.8514   15.862   0.7911 -1.122247 1.162207 
1 1 1   20   12   16 o   10.237   0.6935  105.716   14.132   92.858   19.777  119.133   20.202   9.5965   1.0304   10.878   0.9286 -1.281683 1.387073 
1 1 1   20   12   17 o   13.160   0.6163  175.009   16.135  194.084   22.691  155.504   22.946   13.893   0.8166   12.427   0.9233 1.466688 1.232597 
1 1 1   20   12   18 o   27.376   0.5549  753.996   30.380  747.309   42.927  760.706   43.000   27.254   0.7875   27.498   0.7819 -0.2443943 1.109754 
1 1 1   20   12   19 o   10.353   0.7103  108.418   14.672   99.454   20.680  117.505   20.821   9.9178   1.0426   10.789   0.9649 -0.8709927 1.420570 
1 1 1   20   12   20 o   8.7439   0.7851   77.557   13.677   86.108   19.496   69.269   19.193   9.2245   1.0568   8.2634   1.1613 0.9611168 1.570162 
1 1 1   20   12   21 o   10.673   0.7207  115.774   15.294  102.901   21.823  128.201   21.441   10.079   1.0826   11.267   0.9515 -1.187410 1.441310 
1 1 1   20   12   22 o   15.725   0.6110  249.342   19.204  250.145   27.708  248.599   26.640   15.747   0.8798   15.703   0.8482 0.4396057E-01 1.222090 
1 1 1   20   12   23 o   4.1163   1.0903   11.024   12.974  -2.0030   18.896   22.644   17.846   3.4363   1.4891   4.7962   1.5929 -1.359859 2.180590 
1 1 1   20   12   24 o   3.6177   1.1079  -7.6896   14.613 -17.7929   18.220   10.528   24.466   2.7838   1.3040   4.4517   1.7915 -1.667915 2.215817 
1 1 1   20   12   25 o   11.449   0.9826  134.651   22.453  143.818   31.663  125.378   31.845   11.853   1.3356   11.046   1.4415 0.8069372 1.965163 
1 1 1   20   12   26 o   3.4619   1.1027 -15.9299   16.918   1.9571   23.633 -34.7284   24.228   3.9956   1.6971   2.9282   1.4085 1.067402 2.205451 
1 1 1   20   12   27 o   6.4556   1.3595   44.878   18.851   45.771   27.201   44.053   26.150   6.5142   1.9417   6.3971   1.9032 0.1170897 2.718904 
1 1 1   20   12   28 o   5.6458   1.5776   34.198   18.503   0.0000   0.0000   34.198   18.503  ?   ?    5.6458   1.5776      ?      ? 
1 1 1   20   12   29 o   17.920   0.8409  325.315   30.138   0.0000   0.0000  325.315   30.138  ?   ?    17.920   0.8409      ?      ? 
1 1 1   20   12   30 o   10.656   1.0732  116.392   22.872   0.0000   0.0000  116.392   22.872  ?   ?    10.656   1.0732      ?      ? 
1 1 1   20   12   31 o   7.2932   1.1692   55.422   16.321   75.493   27.047   43.927   20.468   8.2753   1.6913   6.3110   1.6149 1.964323 2.338456 
1 1 1   20   12   32 o   13.140   0.8226  176.402   20.662  170.305   25.521  188.000   35.200   12.879   0.9908   13.401   1.3134 -0.5212536 1.645179 
1 1 1   20   12   33 o   10.806   0.8603  112.738   17.857   84.810   22.018  166.412   30.524   8.9999   1.2232   12.613   1.2100 -3.613027 1.720598 
1 1 1   20   12   34 o   12.566   0.8339  165.930   19.373  166.849   23.411  163.935   34.504   12.734   0.9193   12.398   1.3915 0.3353701 1.667712 
1 1 1   20   12   35 o   7.9693   1.1448   79.368   16.505   92.923   19.980   50.248   29.284   9.4350   1.0588   6.5035   2.0300 2.931444 2.289560 
1 1 1   20   12   36 o   2.4391   0.8190 -19.4575   11.058  -8.4602   15.643 -30.4416   15.633   2.7519   1.2604   2.1263   1.0463 0.6256576 1.638077 
1 1 1   20   12   37 o   5.0532   1.1098   29.703   12.449   26.630   17.844   32.618   17.377   4.8258   1.5924   5.2807   1.5463 -0.4549470 2.219614 
1 1 1   20   12   38 o   6.3080   1.0611   47.428   13.301   38.493   19.501   55.202   18.189   5.6562   1.6329   6.9598   1.3555 -1.303643 2.122171 
1 1 1   20   12   39 f   4.9447   1.1171   28.798   13.107   17.230   18.391   40.739   18.685   4.1195   1.5847   5.7698   1.5751 -1.650334 2.234294 
1 1 1   20   12   40 o   4.2890   1.0456   16.012   12.750   39.383   18.743  -4.1193   17.395   5.5981   1.5961   2.9799   1.3510 2.618158 2.091144 
1 1 1   20   13    0 o   47.617   0.6551  2276.93   62.387  2254.15   88.018  2299.94   88.440   47.377   0.9289   47.857   0.9240 -0.4798508 1.310212 
1 1 1   20   13    1 o   43.983   0.6299  1942.28   55.413  1929.80   78.242  1954.85   78.489   43.841   0.8923   44.125   0.8894 -0.2842026 1.259869 
1 1 1   20   13    2 o   19.933   0.5246  398.293   20.908  388.143   29.241  408.910   29.906   19.673   0.7432   20.193   0.7405 -0.5196476 1.049147 
1 1 1   20   13    3 o   8.2503   0.7611   68.919   12.410   81.750   17.658   56.399   17.443   9.0181   0.9790   7.4824   1.1656 1.535776 1.522232 
1 1 1   20   13    4 o   13.140   0.5899  174.324   15.368  147.969   21.729  200.696   21.737   12.137   0.8952   14.143   0.7685 -2.006321 1.179778 
1 1 1   20   13    5 o   34.995   0.5745  1229.53   40.191  1184.14   56.700  1275.36   56.979   34.343   0.8255   35.646   0.7992 -1.302608 1.149005 
1 1 1   20   13    6 o   11.800   0.6193  139.952   14.607  143.576   20.529  136.236   20.788   11.956   0.8585   11.644   0.8927 0.3117228 1.238503 
1 1 1   20   13    7 o   3.8597   0.9986   8.8699   11.006  -3.6033   15.400   21.893   15.736   3.0310   1.3283   4.6883   1.4914 -1.657283 1.997190 
1 1 1   20   13    8 o   20.248   0.5367  411.524   21.720  391.418   30.509  432.186   30.928   19.745   0.7726   20.751   0.7452 -1.005657 1.073411 
1 1 1   20   13    9 o   31.638   0.5651  1005.32   35.754  1029.86   50.694  981.036   50.434   32.024   0.7915   31.253   0.8069 0.7708969 1.130270 
1 1 1   20   13   10 o   26.064   0.5444  682.454   28.347  646.212   40.074  718.752   40.104   25.369   0.7898   26.760   0.7493 -1.391485 1.088723 
1 1 1   20   13   11 f   19.190   0.5459  369.975   20.939  359.264   29.844  380.358   29.384   18.915   0.7889   19.466   0.7548 -0.5507698 1.091816 
1 1 1   20   13   12 o   31.799   0.5673  1016.11   36.058  975.521   50.848  1057.17   51.139   31.158   0.8160   32.440   0.7882 -1.282923 1.134506 
1 1 1   20   13   13 o   18.885   0.5530  358.658   20.867  344.518   29.659  372.518   29.365   18.513   0.8010   19.256   0.7625 -0.7422905 1.105907 
1 1 1   20   13   14 o   23.971   0.5424  577.799   25.985  557.340   36.902  597.919   36.596   23.547   0.7836   24.395   0.7501 -0.8474140 1.084714 
1 1 1   20   13   15 o   26.949   0.5512  729.620   29.701  748.106   42.196  711.465   41.815   27.288   0.7732   26.609   0.7857 0.6786747 1.102324 
1 1 1   20   13   16 o   31.546   0.5704  1000.53   35.985  992.909   50.977  1008.11   50.805   31.425   0.8111   31.667   0.8022 -0.2414665 1.140779 
1 1 1   20   13   17 o   11.449   0.6630  132.417   15.157  139.598   21.289  125.036   21.584   11.768   0.9046   11.131   0.9696 0.6372652 1.325998 
1 1 1   20   13   18 o   16.055   0.5969  260.322   19.113  244.677   27.465  275.015   26.616   15.581   0.8814   16.529   0.8051 -0.9484787 1.193741 
1 1 1   20   13   19 o   20.164   0.5669  409.317   22.858  412.462   32.630  406.287   32.030   20.239   0.8061   20.089   0.7972 0.1505814 1.133738 
1 1 1   20   13   20 o   13.458   0.6412  182.765   17.235  182.292   25.021  183.192   23.774   13.438   0.9310   13.477   0.8820 -0.3963566E-01 1.282443 
1 1 1   20   13   21 o   13.905   0.7679  191.785   20.240  208.816   35.331  183.465   24.694   14.329   1.2329   13.482   0.9158 0.8470478 1.535833 
1 1 1   20   13   22 o   9.8430   1.0069  104.398   17.519   90.389   30.857  111.061   21.282   9.2098   1.7390   10.476   1.0157 -1.266355 2.013875 
1 1 1   20   13   23 o   5.0152   1.2396   21.720   14.838   31.772   25.081   16.309   18.403   5.6452   1.8888   4.3852   1.6060 1.260067 2.479274 
1 1 1   20   13   24 o   13.181   0.9056  177.724   23.835  188.814   33.645  166.552   33.769   13.604   1.2366   12.759   1.3234 0.8455114 1.811212 
1 1 1   20   13   25 o   5.9608   1.3116   34.857   18.618   14.518   26.056   56.075   26.613   4.7335   1.8672   7.1881   1.8426 -2.454563 2.623261 
1 1 1   20   13   26 o   15.763   0.7366  245.253   22.450  225.651   27.904  281.232   37.804   14.922   0.9350   16.605   1.1383 -1.683487 1.473117 
1 1 1   20   13   27 o   5.3370   1.4037   21.733   19.677   37.370   32.439   12.629   24.751   6.1308   2.1452   4.5432   1.8110 1.587621 2.807420 
1 1 1   20   13   28 o   16.520   0.8108  295.678   23.975  239.587   42.700  321.501   28.973   15.214   1.4033   17.826   0.8127 -2.611980 1.621647 
1 1 1   20   13   29 o   10.432   1.0208  111.107   21.297   0.0000   0.0000  111.107   21.297  ?   ?    10.432   1.0208      ?      ? 
1 1 1   20   13   30 o   3.3268   1.4506  -1.9139   18.157   0.0000   0.0000  -1.9139   18.157  ?   ?    3.3268   1.4506      ?      ? 
1 1 1   20   13   31 o   7.0277   1.2006   58.528   16.752   37.425   29.520   68.551   20.345   5.9391   2.0482   8.1163   1.2533 -2.177259 2.401236 
1 1 1   20   13   32 o   2.9495   0.9704 -19.8900   14.740  -3.4108   18.230 -51.0017   25.049   3.2473   1.4334   2.6518   1.3086 0.5955133 1.940885 
1 1 1   20   13   33 o   8.6011   1.1251   86.211   17.234   94.958   20.989   68.114   30.191   9.5579   1.0980   7.6442   1.9642 1.913689 2.250258 
1 1 1   20   13   34 o   6.4365   1.1331   52.413   15.612   66.881   18.768   19.911   28.129   7.9780   1.1762   4.8950   1.9371 3.083038 2.266243 
1 1 1   20   13   35 o   8.8003   0.9686   77.304   15.968   56.900   19.621  117.326   27.480   7.1430   1.4234   10.458   1.3139 -3.314601 1.937114 
1 1 1   20   13   36 o   4.0801   1.0694   15.421   11.893   8.4373   16.663   22.673   16.981   3.6113   1.4694   4.5488   1.5540 -0.9374549 2.138754 
1 1 1   20   13   37 o   6.8261   0.9923   53.278   13.100   45.515   18.199   61.626   18.873   6.2526   1.4785   7.3997   1.3238 -1.147128 1.984595 
1 1 1   20   13   38 o   5.7883   1.0476   39.016   12.903   58.584   18.936   22.055   17.630   7.1330   1.3772   4.4435   1.5790 2.689497 2.095245 
1 1 1   20   13   39 o   3.5151   1.0366   6.8740   12.450  -1.0552   18.142   13.932   17.117   3.1769   1.4147   3.8533   1.5155 -0.6763864 2.073127 
1 1 1   20   13   40 o   3.9168   1.0827   15.684   12.355   12.732   17.651   18.519   17.300   3.7509   1.5174   4.0827   1.5449 -0.3318348 2.165439 
1 1 1   20   14    0 o   22.778   0.6603  543.013   27.783  461.644   47.757  584.640   34.158   21.411   1.1153   24.145   0.7074 -2.734488 1.320672 
1 1 1   20   14    1 o   48.211   0.6620  2336.12   63.824  2359.23   90.139  2312.89   90.383   48.451   0.9302   47.970   0.9421 0.4812927 1.323920 
1 1 1   20   14    2 o   16.164   0.5377  262.149   17.380  261.734   24.328  262.582   24.838   16.151   0.7531   16.176   0.7677 -0.2507973E-01 1.075451 
1 1 1   20   14    3 o   4.4476   1.0466   18.960   10.917   20.786   15.364   17.098   15.515   4.5874   1.4752   4.3078   1.4849 0.2796435 2.093122 
1 1 1   20   14    4 o   7.8382   0.7997   62.038   12.513   59.212   17.974   64.694   17.431   7.6624   1.1728   8.0140   1.0875 -0.3515930 1.599453 
1 1 1   20   14    5 o   12.602   0.5907  159.806   14.861  168.324   20.818  150.955   21.221   12.947   0.8039   12.257   0.8657 0.6902018 1.181396 
1 1 1   20   14    6 o   23.975   0.5309  576.992   25.453  568.300   36.050  585.631   35.941   23.794   0.7576   24.155   0.7440 -0.3617134 1.061775 
1 1 1   20   14    7 o   28.403   0.5431  809.911   30.837  840.947   43.830  779.490   43.394   28.943   0.7572   27.862   0.7787 1.080765 1.086151 
1 1 1   20   14    8 o   15.972   0.5585  256.116   17.839  261.474   25.369  250.876   25.091   16.137   0.7860   15.806   0.7937 0.3310528 1.117051 
1 1 1   20   14    9 o   11.975   0.6166  144.394   14.737  134.994   20.982  153.547   20.704   11.587   0.9054   12.363   0.8374 -0.7754469 1.233235 
1 1 1   20   14   10 o   10.544   0.6875  112.752   14.345   94.235   20.333  131.099   20.240   9.6702   1.0513   11.419   0.8863 -1.748347 1.375048 
1 1 1   20   14   11 o   28.924   0.5544  840.560   32.072  828.732   45.262  852.486   45.452   28.719   0.7880   29.130   0.7802 -0.4100399 1.108876 
1 1 1   20   14   12 o   10.310   0.6734  107.372   13.846  114.612   19.373   99.812   19.797   10.669   0.9079   9.9498   0.9948 0.7194510 1.346852 
1 1 1   20   14   13 o   13.736   0.6088  189.956   16.697  203.428   23.708  176.698   23.519   14.222   0.8335   13.249   0.8875 0.9723320 1.217562 
1 1 1   20   14   14 o   5.0155   1.0592   25.723   12.113   13.080   18.018   36.150   16.363   4.1785   1.5777   5.8525   1.4138 -1.674011 2.118496 
1 1 1   20   14   15 o   11.813   0.6783  143.040   15.747  121.511   23.299  161.145   21.366   10.970   1.0619   12.656   0.8441 -1.685366 1.356528 
1 1 1   20   14   16 o   3.2442   1.0261  -7.1973   12.551  -3.2872   22.770  -8.9037   15.042   3.7357   1.6267   2.7526   1.2512 0.9830530 2.052248 
1 1 1   20   14   17 o   20.248   0.6664  411.411   25.595  420.899   44.007  406.561   31.464   20.395   1.0789   20.101   0.7827 0.2944412 1.332859 
1 1 1   20   14   18 o   14.069   0.7248  198.087   19.328  206.644   33.433  193.791   23.688   14.271   1.1713   13.867   0.8541 0.4040966 1.449655 
1 1 1   20   14   19 o   25.104   0.6793  640.962   32.090  623.394   55.349  649.857   39.384   24.799   1.1160   25.409   0.7750 -0.6097336 1.358681 
1 1 1   20   14   20 o   4.9208   1.1485   24.132   14.131   3.5560   24.400   34.518   17.334   4.1408   1.7396   5.7009   1.5000 -1.560081 2.297052 
1 1 1   20   14   21 o   7.2471   1.1413   56.881   15.821   48.492   26.695   61.424   19.643   6.7283   1.9002   7.7659   1.2647 -1.037624 2.282575 
1 1 1   20   14   22 o   6.6642   1.0811   47.718   14.138   41.142   20.455   53.733   19.563   6.2033   1.6282   7.1251   1.4227 -0.9217143 2.162145 
1 1 1   20   14   23 o   14.443   0.6349  211.720   18.259  195.882   26.382  226.281   25.296   13.914   0.9480   14.973   0.8447 -1.058703 1.269767 
1 1 1   20   14   24 o   7.5246   1.1614   58.187   16.636   48.788   20.992   74.057   27.277   6.7423   1.5837   8.3069   1.6991 -1.564554 2.322736 
1 1 1   20   14   25 o   7.1769   1.2076   57.467   16.801   63.413   21.158   47.319   27.639   7.7344   1.4201   6.6194   1.9535 1.115067 2.415173 
1 1 1   20   14   26 o   4.4366   1.2322   11.244   15.859   4.5587   20.394   21.472   25.225   3.8485   1.6016   5.0247   1.8729 -1.176280 2.464360 
1 1 1   20   14   27 o   8.0223   1.2336   75.802   17.493   53.279   34.213   83.773   20.354   6.9907   2.1962   9.0540   1.1240 -2.063257 2.467118 
1 1 1   20   14   28 o   13.577   0.8269  175.922   20.857  225.855   39.000  155.921   24.683   14.784   1.3190   12.369   0.9977 2.414585 1.653841 
1 1 1   20   14   29 o   8.3989   1.1910   72.812   20.006   0.0000   0.0000   72.812   20.006  ?   ?    8.3989   1.1910      ?      ? 
1 1 1   20   14   30 f   10.948   1.0313  143.704   18.842   86.813   31.701  174.781   23.430   8.8059   1.8584   13.089   0.8950 -4.283399 2.062670 
1 1 1   20   14   31 o   7.3535   1.1089   70.080   16.594   20.978   27.906   96.941   20.640   5.0146   1.9456   9.6925   1.0647 -4.677938 2.217848 
1 1 1   20   14   32 o   8.6417   1.2245   85.159   20.605  105.493   28.415   62.611   29.922   9.9531   1.4275   7.3303   1.9899 2.622837 2.448967 
1 1 1   20   14   33 o   9.1470   1.0499   92.396   17.225   94.653   20.935   87.665   30.308   9.5300   1.0984   8.7641   1.7896 0.7658949 2.099823 
1 1 1   20   14   34 o   4.9710   1.2290   21.809   14.485   12.987   17.478   41.158   25.884   3.9831   1.5413   5.9589   1.9146 -1.975762 2.457910 
1 1 1   20   14   35 o   7.3127   1.1504   61.776   15.852   63.269   19.338   58.716   27.681   7.6741   1.2599   6.9513   1.9251 0.7227883 2.300735 
1 1 1   20   14   36 f   7.2394   0.9548   58.963   13.327   40.971   18.400   78.814   19.327   5.9054   1.5414   8.5735   1.1272 -2.668134 1.909589 
1 1 1   20   14   37 o   4.0139   1.0633   15.708   11.648   19.822   16.382   11.499   16.566   4.2826   1.5221   3.7452   1.4852 0.5373342 2.126616 
1 1 1   20   14   38 o   10.483   0.7312  118.528   15.325  117.673   21.901  119.347   21.452   10.435   1.0494   10.531   1.0185 -0.9687710E-01 1.462390 
1 1 1   20   14   39 o   3.3248   1.0525  -0.7731   14.047  -2.4560   17.964   1.8755   22.536   3.0893   1.3892   3.5603   1.5815 -0.4710407 2.105028 
1 1 1   20   15    0 o   36.943   0.7013  1362.57   49.076  1406.05   84.822  1340.70   60.170   37.347   1.1356   36.538   0.8234 0.8088188 1.402691 
1 1 1   20   15    1 o   22.018   0.6227  477.656   26.037  517.307   45.256  458.038   31.833   22.673   0.9980   21.364   0.7450 1.308508 1.245433 
1 1 1   20   15    2 o   53.666   0.8884  2955.80   89.233  2774.17  154.006  3047.59  109.484   52.303   1.4722   55.028   0.9948 -2.725204 1.776832 
1 1 1   20   15    3 o   25.732   0.6423  662.518   31.208  675.629   54.138  655.993   38.192   25.899   1.0452   25.565   0.7470 0.3339520 1.284652 
1 1 1   20   15    4 o   26.049   0.6604  691.616   32.204  656.267   55.767  709.302   39.447   25.515   1.0928   26.583   0.7419 -1.068205 1.320883 
1 1 1   20   15    5 o   3.1164   0.9592  -5.1191   11.835 -22.9330   19.500   5.2685   14.891   2.7825   1.3174   3.4502   1.3944 -0.6676908 1.918301 
1 1 1   20   15    6 o   12.366   0.5981  153.690   14.787  149.344   20.968  157.990   20.856   12.191   0.8600   12.541   0.8315 -0.3499012 1.196233 
1 1 1   20   15    7 o   20.058   0.5320  403.913   21.338  398.329   30.348  409.372   30.009   19.920   0.7618   20.196   0.7429 -0.2761326 1.064062 
1 1 1   20   15    8 o   12.557   0.6054  159.020   15.144  143.763   21.544  173.918   21.290   11.956   0.9010   13.158   0.8090 -1.201465 1.210886 
1 1 1   20   15    9 o   16.995   0.5623  289.976   19.103  299.724   27.454  280.825   26.599   17.272   0.7948   16.718   0.7955 0.5534420 1.124510 
1 1 1   20   15   10 o   19.606   0.5498  387.236   21.494  370.355   31.193  402.498   29.660   19.193   0.8126   20.018   0.7408 -0.8245697 1.099625 
1 1 1   20   15   11 o   37.529   0.6007  1417.13   45.087  1406.80   64.026  1427.30   63.503   37.392   0.8561   37.667   0.8430 -0.2749329 1.201478 
1 1 1   20   15   12 o   16.493   0.6778  274.671   21.134  271.909   36.290  276.088   25.998   16.410   1.1057   16.575   0.7842 -0.1653938 1.355613 
1 1 1   20   15   13 o   23.432   0.6594  553.105   29.191  551.889   50.299  553.723   35.845   23.386   1.0754   23.478   0.7634 -0.9129333E-01 1.318797 
1 1 1   20   15   14 o   31.428   0.6918  997.058   40.966  993.988   70.934  998.595   50.181   31.346   1.1315   31.510   0.7963 -0.1639233 1.383560 
1 1 1   20   15   15 o   37.768   0.7408  1440.16   52.739  1448.45   91.435  1436.02   64.560   37.781   1.2101   37.756   0.8550 0.2489090E-01 1.481629 
1 1 1   20   15   16 o   20.042   0.6847  411.810   25.520  388.104   44.632  423.325   31.106   19.570   1.1403   20.514   0.7581 -0.9441872 1.369330 
1 1 1   20   15   17 o   19.080   0.6926  371.812   24.662  356.342   43.042  379.374   30.091   18.745   1.1481   19.415   0.7749 -0.6700516 1.385146 
1 1 1   20   15   18 o   8.9055   0.8165   80.166   14.501   84.356   21.515   76.678   19.630   9.1151   1.1802   8.6959   1.1287 0.4191351 1.633027 
1 1 1   20   15   19 o   33.856   0.5860  1155.16   39.675  1150.70   56.501  1159.50   55.726   33.790   0.8361   33.923   0.8213 -0.1335678 1.172019 
1 1 1   20   15   20 o   7.8468   0.9553   66.256   14.151   50.366   21.240   78.940   18.976   6.8675   1.5794   8.8261   1.0750 -1.958631 1.910513 
1 1 1   20   15   21 o   7.3509   0.9498   56.314   13.550   54.482   20.322   57.781   18.182   7.1660   1.4673   7.5358   1.2064 -0.3698392 1.899556 
1 1 1   20   15   22 o   19.428   0.5815  383.826   22.405  337.696   32.346  426.374   31.065   18.283   0.8846   20.572   0.7550 -2.289061 1.162976 
1 1 1   20   15   23 o   19.745   0.5790  394.343   22.803  367.186   32.587  420.400   31.920   19.069   0.8544   20.420   0.7816 -1.351192 1.157993 
1 1 1   20   15   24 o   6.8625   1.2092   53.415   16.560   62.586   20.870   37.823   27.211   7.6871   1.4094   6.0378   1.9652 1.649301 2.418315 
1 1 1   20   15   25 o   14.633   0.7775  219.167   21.851  221.754   27.434  214.678   36.137   14.791   0.9274   14.475   1.2483 0.3163462 1.555037 
1 1 1   20   15   26 o   7.6019   1.1690   59.947   16.979   49.168   21.569   77.513   27.534   6.7345   1.6209   8.4694   1.6848 -1.734890 2.337908 
1 1 1   20   15   27 o   8.8683   1.1027   70.496   17.757  125.075   34.024   50.066   20.816   10.940   1.5550   6.7962   1.5639 4.144071 2.205408 
1 1 1   20   15   28 o   13.176   0.8652  177.215   20.695  184.301   38.618  174.360   24.512   13.272   1.4548   13.080   0.9370 0.1927280 1.730473 
1 1 1   20   15   29 o   4.6705   1.6086   21.730   18.206   0.0000   0.0000   21.730   18.206  ?   ?    4.6705   1.6086      ?      ? 
1 1 1   20   15   30 o   5.3906   1.2849   29.137   15.616   36.234   27.452   25.741   18.987   5.8190   1.9760   4.9622   1.6429 0.8567786 2.569710 
1 1 1   20   15   31 o   5.1516   1.2300   27.731   14.552   28.697   24.857   27.227   17.950   5.2815   1.8751   5.0218   1.5924 0.2597704 2.460057 
1 1 1   20   15   32 f   15.686   0.8716  259.046   27.035  212.917   37.621  308.302   38.876   14.178   1.3267   17.193   1.1306 -3.014826 1.743101 
1 1 1   20   15   33 o   19.119   0.7062  376.235   25.530  369.808   31.284  389.049   44.173   18.988   0.8238   19.251   1.1473 -0.2625656 1.412416 
1 1 1   20   15   34 o   7.4599   1.1356   60.258   15.516   53.939   18.662   74.407   27.924   6.9584   1.3896   7.9615   1.7964 -1.003139 2.271114 
1 1 1   20   15   35 o   8.8594   1.0236   86.719   16.708   83.499   20.470   93.145   28.917   8.8213   1.1603   8.8974   1.6867 -0.7614517E-01 2.047263 
1 1 1   20   15   36 o   6.7213   1.0448   52.462   13.564   52.500   17.990   52.411   20.650   6.7856   1.3728   6.6570   1.5755 0.1285310 2.089645 
1 1 1   20   15   37 o   3.6337   0.9863   6.5531   12.300   24.308   15.720 -21.4740   19.751   4.5772   1.4938   2.6902   1.2882 1.886966 1.972549 
1 1 1   20   15   38 o   4.9282   1.2958   27.290   15.540   23.582   18.124   37.584   30.198   4.4948   1.6006   5.3617   2.0382 -0.8669562 2.591541 
1 1 1   20   15   39 o   5.0175   1.2529   33.454   15.701   36.957   18.848   25.511   28.383   5.3619   1.6204   4.6731   1.9115 0.6888275 2.505897 
1 1 1   20   16    0 o   18.297   0.5167  335.983   18.905  327.094   26.626  345.019   26.846   18.053   0.7375   18.542   0.7239 -0.4892826 1.033389 
1 1 1   20   16    1 o   34.062   0.5602  1165.29   38.155  1189.89   53.905  1140.60   54.014   34.424   0.7830   33.700   0.8014 0.7237663 1.120373 
1 1 1   20   16    2 o   13.762   0.5532  190.227   15.221  195.145   21.454  185.243   21.597   13.942   0.7694   13.582   0.7951 0.3601370 1.106379 
1 1 1   20   16    3 o   21.553   0.5178  466.314   22.312  473.639   31.339  458.785   31.773   21.726   0.7212   21.381   0.7430 0.3456211 1.035511 
1 1 1   20   16    4 o   17.991   0.6471  324.739   21.925  327.642   38.134  323.305   26.796   18.034   1.0573   17.948   0.7465 0.8672905E-01 1.294254 
1 1 1   20   16    5 o   9.6760   0.9219   93.828   15.884   96.651   30.603   92.788   18.583   9.7498   1.5694   9.6021   0.9677 0.1477165 1.843757 
1 1 1   20   16    6 o   13.622   0.7873  194.540   18.832  171.584   35.605  203.456   22.190   13.012   1.3682   14.233   0.7795 -1.220972 1.574684 
1 1 1   20   16    7 o   20.832   0.6734  437.593   25.954  435.374   46.506  438.597   31.278   20.766   1.1197   20.898   0.7483 -0.1317711 1.346796 
1 1 1   20   16    8 o   20.641   0.7544  428.037   31.142   0.0000   0.0000  428.037   31.142  ?   ?    20.641   0.7544      ?      ? 
1 1 1   20   16    9 o   22.057   0.7500  488.831   33.084   0.0000   0.0000  488.831   33.084  ?   ?    22.057   0.7500      ?      ? 
1 1 1   20   16   10 o   26.633   0.7652  712.701   40.762   0.0000   0.0000  712.701   40.762  ?   ?    26.633   0.7652      ?      ? 
1 1 1   20   16   11 o   21.485   0.7592  463.666   32.621   0.0000   0.0000  463.666   32.621  ?   ?    21.485   0.7592      ?      ? 
1 1 1   20   16   12 o   7.9957   1.0720   74.996   15.180   45.582   26.508   89.350   18.518   6.5771   1.9052   9.4143   0.9835 -2.837183 2.144079 
1 1 1   20   16   13 o   3.5250   1.0309  -9.4498   12.361   19.294   21.680 -23.2963   15.047   4.7688   1.7436   2.2812   1.1005 2.487642 2.061829 
1 1 1   20   16   14 o   13.787   0.6183  191.957   16.999  184.956   24.723  198.235   23.410   13.543   0.9128   14.030   0.8343 -0.4873877 1.236606 
1 1 1   20   16   15 o   4.8370   1.1063   23.405   12.221   21.820   17.745   24.835   16.856   4.7397   1.5887   4.9343   1.5401 -0.1945653 2.212699 
1 1 1   20   16   16 o   22.325   0.5543  501.132   24.732  527.453   35.629  476.655   34.358   22.892   0.7782   21.759   0.7895 1.132288 1.108576 
1 1 1   20   16   17 o   12.030   0.6693  146.704   16.025  139.012   23.445  153.449   21.955   11.726   0.9997   12.334   0.8900 -0.6078129 1.338509 
1 1 1   20   16   18 o   17.867   0.5728  321.902   20.447  313.187   29.363  330.105   28.489   17.628   0.8328   18.106   0.7867 -0.4774323 1.145690 
1 1 1   20   16   19 o   16.578   0.5873  277.200   19.427  274.292   28.366  279.768   26.661   16.491   0.8600   16.665   0.7999 -0.1733398 1.174541 
1 1 1   20   16   20 o   8.3810   0.8481   71.956   14.111   65.098   20.528   78.100   19.430   7.9892   1.2847   8.7728   1.1074 -0.7836123 1.696123 
1 1 1   20   16   21 o   12.458   0.6741  157.792   16.712  145.236   24.167  169.299   23.136   11.972   1.0093   12.944   0.8937 -0.9721737 1.348104 
1 1 1   20   16   22 o   7.5186   0.9927   59.539   14.355   63.607   21.085   56.025   19.598   7.7611   1.4103   7.2762   1.3975 0.4849324 1.985461 
1 1 1   20   16   23 o   3.7181   1.1189   1.0753   14.648   6.5935   18.930  -7.1611   23.127   3.8392   1.5646   3.5971   1.5998 0.2421246 2.237711 
1 1 1   20   16   24 o   5.6118   1.1548   25.541   15.274   4.3409   19.366   60.436   24.846   3.7557   1.5617   7.4679   1.7015 -3.712121 2.309553 
1 1 1   20   16   25 o   5.6277   1.2315   34.245   15.796   42.912   19.978   19.788   25.801   6.2990   1.5866   4.9564   1.8840 1.342646 2.463069 
1 1 1   20   16   26 o   11.425   0.8758  136.372   19.012  141.837   23.772  126.674   31.668   11.800   1.0073   11.049   1.4331 0.7513962 1.751666 
1 1 1   20   16   27 o   10.693   1.0639  127.257   19.094  108.041   36.014  134.770   22.520   9.8939   1.8889   11.493   0.9797 -1.599053 2.127870 
1 1 1   20   16   28 o   10.038   1.1023  113.276   18.578   96.555   35.160  119.753   21.882   9.2653   1.9587   10.811   1.0121 -1.545458 2.204699 
1 1 1   20   16   29 o   8.9473   1.1313   82.736   20.245   0.0000   0.0000   82.736   20.245  ?   ?    8.9473   1.1313      ?      ? 
1 1 1   20   16   30 o   4.2781   1.1314  -1.1953   14.459   39.712   25.459 -20.6700   17.566   5.9651   1.8970   2.5911   1.2335 3.374058 2.262755 
1 1 1   20   16   31 o   4.6136   1.2135   19.344   14.457   21.811   24.366   18.004   17.960   4.8651   1.8353   4.3620   1.5882 0.5030808 2.427033 
1 1 1   20   16   32 o   5.1993   1.3077   28.008   17.310   21.053   24.499   34.943   24.463   4.8009   1.8332   5.5978   1.8653 -0.7969112 2.615322 
1 1 1   20   16   33 o   8.5499   1.0981   85.874   16.742   94.060   20.462   69.297   29.119   9.4713   1.0802   7.6284   1.9122 1.842916 2.196246 
1 1 1   20   16   34 o   5.1603   1.1839   22.359   14.333   7.4337   17.336   54.600   25.480   3.6102   1.4873   6.7103   1.8424 -3.100122 2.367793 
1 1 1   20   16   35 o   5.5383   1.2459   34.479   14.854   28.373   18.151   46.862   25.847   4.9484   1.6047   6.1281   1.9062 -1.179694 2.491719 
1 1 1   20   16   36 o   5.5315   1.0798   24.202   14.103   0.7837   17.115   73.730   24.890   3.2189   1.4058   7.8441   1.6394 -4.625216 2.159573 
1 1 1   20   16   37 o   3.6590   0.9758   6.3183   12.711   26.639   15.640 -33.2190   21.815   4.7276   1.4848   2.5903   1.2666 2.137275 1.951669 
1 1 1   20   16   38 o   3.8912   1.1896   4.8917   15.499  -3.0438   18.337   24.738   29.000   3.0870   1.3944   4.6955   1.9277 -1.608557 2.379177 
1 1 1   20   17    0 o   10.551   0.6307  111.362   13.272  123.546   19.521  100.888   18.099   11.086   0.8804   10.017   0.9034 1.069443 1.261483 
1 1 1   20   17    1 o   19.449   0.5195  379.301   20.197  394.071   29.086  365.548   28.067   19.815   0.7340   19.084   0.7354 0.7307110 1.038963 
1 1 1   20   17    2 o   5.1792   1.0290   28.085   11.112   25.625   16.465   30.143   15.058   5.0035   1.5151   5.3550   1.3928 -0.3515491 2.058015 
1 1 1   20   17    3 o   12.587   0.6849  152.324   16.525  184.681   28.668  136.223   20.223   13.534   1.0591   11.639   0.8688 1.894812 1.369838 
1 1 1   20   17    4 o   9.0602   0.9538   93.831   14.750   62.339   25.369  109.914   18.130   7.6665   1.6992   10.454   0.8671 -2.787324 1.907655 
1 1 1   20   17    5 o   14.327   0.6895  212.567   18.523  189.410   31.387  224.941   22.944   13.690   1.1463   14.963   0.7667 -1.272228 1.379070 
1 1 1   20   17    6 o   9.1429   0.8446   86.090   14.457   80.159   24.872   89.117   17.766   8.8806   1.4004   9.4051   0.9445 -0.5245371 1.689135 
1 1 1   20   17    7 o   28.032   0.6789  807.846   35.444  746.738   61.501  838.238   43.372   27.181   1.1313   28.884   0.7508 -1.703255 1.357794 
1 1 1   20   17    8 o   9.9727   0.8116   99.109   15.372  104.943   26.569   96.173   18.847   10.175   1.3056   9.7704   0.9645 0.4044895 1.623219 
1 1 1   20   17    9 o   15.126   0.7913  229.915   23.940   0.0000   0.0000  229.915   23.940  ?   ?    15.126   0.7913      ?      ? 
1 1 1   20   17   10 f   16.039   0.7146  253.438   20.960  274.299   39.110  245.031   24.827   16.466   1.1876   15.613   0.7951 0.8534317 1.429173 
1 1 1   20   17   11 o   27.373   0.6885  757.854   34.938  750.954   62.290  761.021   42.202   27.235   1.1435   27.510   0.7670 -0.2747383 1.376969 
1 1 1   20   17   12 o   20.643   0.6778  417.799   26.120  464.180   47.213  397.341   31.355   21.414   1.1024   19.871   0.7890 1.542833 1.355621 
1 1 1   20   17   13 o   17.574   0.7213  314.109   23.076  307.336   42.335  316.972   27.524   17.400   1.2165   17.749   0.7754 -0.3494930 1.442623 
1 1 1   20   17   14 o   15.127   0.8002  240.202   21.246  214.190   40.277  250.230   25.009   14.487   1.3901   15.766   0.7931 -1.278750 1.600415 
1 1 1   20   17   15 o   4.4797   1.2042   15.842   13.726   6.0380   28.438   18.820   15.673   4.5356   1.8898   4.4238   1.4931 0.1118569 2.408417 
1 1 1   20   17   16 o   4.8862   1.2229   22.486   14.163   10.196   28.866   26.382   16.254   4.7347   1.9311   5.0376   1.5009 -0.3029571 2.445781 
1 1 1   20   17   17 o   6.1645   1.2141   44.521   15.451   18.170   31.368   52.962   17.755   5.2244   2.0525   7.1047   1.2973 -1.880274 2.428155 
1 1 1   20   17   18 o   13.419   0.6393  181.028   17.014  215.757   24.914  150.674   23.292   14.627   0.8516   12.210   0.9538 2.416574 1.278651 
1 1 1   20   17   19 o   7.2656   0.9765   55.571   13.650   57.870   19.982   53.559   18.690   7.4048   1.4006   7.1264   1.3610 0.2783856 1.952918 
1 1 1   20   17   20 o   8.5606   0.9152   80.249   14.325   50.624   20.958  106.225   19.625   6.8762   1.5598   10.245   0.9578 -3.368698 1.830381 
1 1 1   20   17   21 o   6.7427   1.0530   48.177   13.821   55.805   20.374   41.674   18.812   7.2468   1.4562   6.2386   1.5214 1.008245 2.106022 
1 1 1   20   17   22 o   9.0720   0.8147   84.155   14.731   80.407   21.431   87.512   20.282   8.8713   1.2079   9.2727   1.0937 -0.4014320 1.629457 
1 1 1   20   17   23 o   7.8770   1.1116   67.294   16.605   72.478   21.120   58.901   26.871   8.4099   1.2557   7.3441   1.8347 1.065736 2.223279 
1 1 1   20   17   24 f   4.0358   1.2520  -7.5779   18.626   8.3700   31.684 -15.9999   23.025   4.7831   1.9940   3.2885   1.5146 1.494608 2.503974 
1 1 1   20   17   25 o   6.3265   1.1642   45.468   16.097   64.238   21.153   19.640   24.813   7.7659   1.4140   4.8871   1.8500 2.878820 2.328477 
1 1 1   20   17   26 o   6.5590   1.4577   44.903   20.899   58.708   34.076   36.581   26.459   7.2333   2.1772   5.8847   1.9389 1.348583 2.915438 
1 1 1   20   17   27 f   9.3319   1.1293   98.250   17.654   84.180   34.037  103.428   20.649   8.6192   2.0112   10.045   1.0278 -1.425391 2.258631 
1 1 1   20   17   28 o   5.3936   1.3147   28.915   15.860   31.954   30.597   27.799   18.545   5.6803   2.0722   5.1070   1.6185 0.5732923 2.629349 
1 1 1   20   17   29 o   3.2633   1.4821  -9.7773   21.052   0.0000   0.0000  -9.7773   21.052  ?   ?    3.2633   1.4821      ?      ? 
1 1 1   20   17   30 o   5.1305   1.2536   24.858   16.350   41.636   24.401   11.186   22.027   6.0632   1.8463   4.1979   1.6961 1.865299 2.507163 
1 1 1   20   17   31 o   4.9651   1.2608   24.431   16.858   8.2407   26.448   35.510   21.878   4.3102   1.8110   5.6200   1.7547 -1.309753 2.521655 
1 1 1   20   17   32 o   4.3209   1.2433   11.946   17.146   18.978   23.434   3.8453   25.154   4.6184   1.7854   4.0234   1.7308 0.5949345 2.486625 
1 1 1   20   17   33 o   3.6673   1.1101   4.2744   14.064   6.9924   17.249  -1.1157   24.290   3.5934   1.4823   3.7411   1.6528 -0.1477325 2.220150 
1 1 1   20   17   34 o   5.8276   1.1325   34.449   14.143   17.267   17.550   66.277   23.886   4.1732   1.5609   7.4819   1.6414 -3.308750 2.265084 
1 1 1   20   17   35 o   5.0132   1.2186   26.843   13.864   21.619   16.608   38.851   25.181   4.4196   1.5356   5.6069   1.8925 -1.187294 2.437119 
1 1 1   20   17   36 o   5.6563   1.2024   38.718   14.020   36.288   16.968   43.948   24.893   5.4919   1.5017   5.8206   1.8783 -0.3286834 2.404818 
1 1 1   20   17   37 o   3.0498   0.9643  -1.9130   11.988  -3.4861   16.136   0.0249   17.909   2.9073   1.3111   3.1923   1.4143 -0.2850001 1.928572 
1 1 1   20   17   38 o   2.7846   0.8991 -11.1112   12.330   5.3614   15.816 -36.6383   19.689   3.2499   1.3845   2.3194   1.1474 0.9305663 1.798197 
1 1 1   20   18    0 o   44.045   0.7834  1986.37   64.557  1879.60  111.747  2039.85   79.091   43.064   1.2975   45.025   0.8783 -1.961391 1.566777 
1 1 1   20   18    1 o   29.535   0.6487  867.736   36.191  910.602   63.153  846.774   44.162   30.040   1.0511   29.031   0.7606 1.009703 1.297473 
1 1 1   20   18    2 o   15.077   0.6687  235.209   18.618  212.360   32.600  246.270   22.681   14.496   1.1244   15.659   0.7242 -1.162504 1.337496 
1 1 1   20   18    3 o   12.067   0.6976  143.440   16.011  157.639   27.810  136.400   19.583   12.490   1.1133   11.644   0.8409 0.8459711 1.395124 
1 1 1   20   18    4 o   24.616   0.6527  621.803   30.024  576.918   51.826  644.477   36.835   23.902   1.0841   25.331   0.7271 -1.428621 1.305367 
1 1 1   20   18    5 o   23.791   0.6660  570.671   29.565  571.754   35.882  568.380   52.173   23.857   0.7520   23.726   1.0995 0.1315575 1.332083 
1 1 1   20   18    6 o   17.610   0.6968  318.970   22.712  330.626   27.638  294.728   39.859   18.142   0.7617   17.078   1.1670 1.064627 1.393581 
1 1 1   20   18    7 o   19.584   0.6729  388.497   24.767  392.921   30.337  379.657   42.886   19.776   0.7670   19.391   1.1058 0.3849621 1.345770 
1 1 1   20   18    8 o   4.8773   1.1420   17.566   13.348   5.6196   16.565   39.687   22.541   3.6147   1.4673   6.1398   1.7503 -2.525125 2.283978 
1 1 1   20   18    9 o   16.057   0.5670  260.245   18.120  249.988   26.666  269.045   24.699   15.757   0.8462   16.358   0.7550 -0.6009827 1.134013 
1 1 1   20   18   10 o   28.464   0.5522  814.981   31.426  825.262   45.031  805.220   43.878   28.638   0.7862   28.291   0.7755 0.3475132 1.104307 
1 1 1   20   18   11 o   8.3624   0.7901   70.410   13.154   80.602   19.357   61.665   17.929   8.9245   1.0845   7.8003   1.1493 1.124134 1.580166 
1 1 1   20   18   12 o   24.742   0.5440  615.623   26.907  626.184   38.770  605.809   37.372   24.945   0.7771   24.539   0.7615 0.4060993 1.088024 
1 1 1   20   18   13 o   29.852   0.5644  897.710   33.674  883.052   48.248  911.633   47.021   29.610   0.8147   30.094   0.7812 -0.4840183 1.128776 
1 1 1   20   18   14 o   3.9036   1.0685   10.066   11.838   12.753   17.764   7.9188   15.877   4.1245   1.5644   3.6827   1.4560 0.4417865 2.137077 
1 1 1   20   18   15 o   23.872   0.6763  562.693   30.104  611.826   54.278  540.863   36.179   24.568   1.1047   23.177   0.7805 1.390125 1.352574 
1 1 1   20   18   16 o   17.587   0.7314  309.115   23.419  322.815   43.646  303.576   27.752   17.814   1.2250   17.360   0.7993 0.4542713 1.462746 
1 1 1   20   18   17 o   14.603   0.7778  216.926   20.603  214.736   38.123  217.829   24.487   14.507   1.3139   14.699   0.8329 -0.1918716 1.555692 
1 1 1   20   18   18 o   14.139   0.8662  220.337   20.901  170.029   39.514  239.879   24.628   12.851   1.5374   15.427   0.7982 -2.575915 1.732312 
1 1 1   20   18   19 o   19.756   0.7222  400.697   26.168  382.810   47.064  408.703   31.484   19.377   1.2144   20.135   0.7818 -0.7578869 1.444306 
1 1 1   20   18   20 o   22.273   0.7095  497.441   29.168  517.211   53.018  488.860   34.929   22.531   1.1766   22.016   0.7933 0.5148716 1.419003 
1 1 1   20   18   21 o   16.490   0.7791  283.931   23.172  259.923   42.336  294.198   27.687   15.911   1.3304   17.068   0.8111 -1.156476 1.558132 
1 1 1   20   18   22 o   28.271   0.7267  821.362   37.731  789.618   67.794  835.607   45.415   27.776   1.2204   28.766   0.7894 -0.9901390 1.453434 
1 1 1   20   18   23 o   10.465   1.1902  121.333   22.889   97.540   36.726  136.445   29.269   9.4041   2.0134   11.525   1.2698 -2.121011 2.380370 
1 1 1   20   18   24 o   15.722   0.7495  256.982   22.493  269.799   28.342  235.175   36.970   16.314   0.8687   15.131   1.2217 1.182912 1.499038 
1 1 1   20   18   25 o   6.8882   1.5057   51.993   22.889   61.004   33.794   44.354   31.113   7.3620   2.1565   6.4143   2.1020 0.9476552 3.011492 
1 1 1   20   18   26 o   11.896   0.9325  142.642   20.359  159.498   37.896  135.804   24.138   12.288   1.5420   11.505   1.0490 0.7835293 1.864995 
1 1 1   20   18   27 o   5.8750   1.3142   38.578   17.060   28.157   30.829   43.177   20.481   5.5021   2.0667   6.2478   1.6241 -0.7456789 2.628432 
1 1 1   20   18   28 o   10.222   1.2430  120.030   23.714   91.258   36.385  141.277   31.268   8.8591   2.0878   11.584   1.3496 -2.724964 2.485993 
1 1 1   20   18   29 o   5.0648   1.2693   20.552   18.261   45.604   25.762  -4.7481   25.888   6.3195   1.8910   3.8101   1.6937 2.509371 2.538599 
1 1 1   20   18   30 o   11.786   0.9721  148.081   22.914  147.716   32.456  148.443   32.355   11.769   1.3788   11.803   1.3707 -0.3324413E-01 1.944214 
1 1 1   20   18   31 o   8.2519   1.2035   77.891   19.764   45.409   27.282  113.763   28.670   6.2228   1.9621   10.281   1.3943 -4.058198 2.407031 
1 1 1   20   18   32 o   6.8164   1.3287   55.793   18.693   56.258   25.889   55.286   27.020   6.8619   1.8460   6.7709   1.9116 0.9102774E-01 2.657421 
1 1 1   20   18   33 o   7.8467   1.0828   69.283   15.587   67.024   18.879   74.118   27.625   7.8790   1.1981   7.8144   1.8041 0.6455564E-01 2.165676 
1 1 1   20   18   34 o   3.3635   1.0249 -12.2536   12.727 -27.7917   15.377   21.532   22.675   2.1388   1.0495   4.5882   1.7608 -2.449363 2.049878 
1 1 1   20   18   35 o   6.4780   1.1662   53.932   15.048   60.052   18.477   41.878   25.932   7.2480   1.3234   5.7081   1.9205 1.539906 2.332362 
1 1 1   20   18   36 o   4.4091   0.9969   18.899   12.566   41.344   16.996  -8.1721   18.665   5.8627   1.4561   2.9554   1.3621 2.907382 1.993845 
1 1 1   20   18   37 o   3.3502   1.0055   4.1001   12.659   14.611   15.721 -15.2853   21.350   3.7829   1.4623   2.9175   1.3805 0.8654265 2.011008 
1 1 1   20   19    0 o   16.789   0.7607  282.314   25.356  237.916   34.400  335.131   37.520   15.348   1.1207   18.230   1.0291 -2.881924 1.521482 
1 1 1   20   19    1 o   20.818   0.6586  439.729   25.476  445.712   30.903  427.039   45.006   21.068   0.7334   20.569   1.0940 0.4986591 1.317113 
1 1 1   20   19    2 o   15.976   0.6663  252.432   19.987  244.144   24.199  270.216   35.450   15.589   0.7762   16.364   1.0832 -0.7753143 1.332541 
1 1 1   20   19    3 o   18.505   0.6746  346.454   23.530  349.709   28.890  340.041   40.556   18.657   0.7742   18.353   1.1049 0.3038979 1.349158 
1 1 1   20   19    4 o   16.985   0.6672  284.093   21.405  271.691   26.012  310.110   37.674   16.441   0.7910   17.528   1.0747 -1.086794 1.334411 
1 1 1   20   19    5 o   12.789   0.5886  164.741   15.013  161.684   21.953  167.426   20.577   12.674   0.8661   12.904   0.7974 -0.2295160 1.177223 
1 1 1   20   19    6 o   10.759   0.6460  116.144   13.868  125.412   20.437  108.233   18.880   11.155   0.9161   10.363   0.9109 0.7916546 1.291900 
1 1 1   20   19    7 o   6.7541   0.9328   46.481   12.292   72.383   18.614   26.451   16.369   8.4568   1.1005   5.0515   1.5064 3.405329 1.865595 
1 1 1   20   19    8 o   26.639   0.5436  713.365   28.951  730.674   41.720  697.289   40.207   26.949   0.7740   26.329   0.7636 0.6207275 1.087272 
1 1 1   20   19    9 o   22.530   0.5409  510.925   24.356  501.706   34.945  519.634   33.964   22.329   0.7825   22.730   0.7471 -0.4017334 1.081890 
1 1 1   20   19   10 f   15.121   0.5744  229.420   17.331  252.151   25.291  209.296   23.797   15.826   0.7990   14.415   0.8254 1.410675 1.148807 
1 1 1   20   19   11 o   31.475   0.5661  998.151   35.614  974.670   50.905  1020.66   49.844   31.107   0.8182   31.842   0.7827 -0.7352295 1.132276 
1 1 1   20   19   12 o   17.250   0.5625  299.204   19.391  309.944   28.140  289.493   26.758   17.543   0.8020   16.957   0.7890 0.5867500 1.125077 
1 1 1   20   19   13 o   3.4562   1.0124   3.6142   11.396   2.2034   17.255   4.7054   15.176   3.4841   1.4633   3.4282   1.3995 0.5588293E-01 2.024783 
1 1 1   20   19   14 o   25.165   0.5488  637.591   27.607  639.153   39.751  636.136   38.369   25.192   0.7890   25.138   0.7631 0.5381584E-01 1.097658 
1 1 1   20   19   15 o   15.054   0.6000  228.669   18.010  226.596   26.453  230.460   24.590   14.985   0.8826   15.123   0.8130 -0.1375036 1.199998 
1 1 1   20   19   16 o   9.3166   0.7692   87.478   14.280   98.434   21.100   78.219   19.396   9.8535   1.0707   8.7798   1.1046 1.073711 1.538336 
1 1 1   20   19   17 o   3.1937   0.9865  -6.0034   12.174   4.9190   18.340 -14.6063   16.277   3.7117   1.5295   2.6757   1.2465 1.035994 1.973074 
1 1 1   20   19   18 o   18.826   0.5712  356.885   21.486  371.167   31.261  344.097   29.580   19.181   0.8149   18.471   0.8007 0.7099094 1.142447 
1 1 1   20   19   19 o   18.487   0.5758  344.875   21.278  346.499   30.576  343.349   29.630   18.527   0.8252   18.447   0.8031 0.7980537E-01 1.151501 
1 1 1   20   19   20 o   17.920   0.5831  326.792   20.748  294.018   30.115  356.405   28.625   17.045   0.8834   18.795   0.7615 -1.750059 1.166299 
1 1 1   20   19   21 o   17.072   0.5973  294.825   20.389  300.557   28.737  289.014   28.933   17.241   0.8334   16.902   0.8559 0.3393917 1.194611 
1 1 1   20   19   22 o   7.7414   1.2445   73.998   18.692   35.443   33.914   90.822   22.402   6.0662   2.1864   9.4166   1.1895 -3.350395 2.489007 
1 1 1   20   19   23 o   8.5278   1.3597   81.502   24.166   41.117   34.607  119.938   33.762   6.3466   2.2160   10.709   1.5763 -4.362345 2.719470 
1 1 1   20   19   24 o   7.1954   2.1550   58.105   33.445   58.105   33.445   0.0000   0.0000   7.1954   2.1550  ?   ?       ?      ? 
1 1 1   20   19   25 o   7.5593   2.0572   65.042   31.933   65.042   31.933   0.0000   0.0000   7.5593   2.0572  ?   ?       ?      ? 
1 1 1   20   19   26 o   4.1451   1.2466 -11.1745   19.278   25.004   30.776 -34.5364   24.731   5.3503   2.0519   2.9400   1.4164 2.410344 2.493275 
1 1 1   20   19   27 f   12.625   1.0061  168.972   25.163  166.670   38.085  170.756   33.522   12.498   1.5237   12.753   1.3143 -0.2552881 2.012206 
1 1 1   20   19   28 o   6.6822   1.4149   52.605   20.798   39.615   32.451   61.660   27.093   6.0357   2.1426   7.3287   1.8486 -1.293058 2.829841 
1 1 1   20   19   29 o   5.3963   1.9145   30.790   25.907   0.0000   0.0000   30.790   25.907  ?   ?    5.3963   1.9145      ?      ? 
1 1 1   20   19   30 o   10.800   1.0487  121.613   22.653   0.0000   0.0000  121.613   22.653  ?   ?    10.800   1.0487      ?      ? 
1 1 1   20   19   31 o   16.043   0.7528  270.651   23.121  268.610   38.532  271.800   28.903   15.881   1.2131   16.204   0.8919 -0.3229799 1.505686 
1 1 1   20   19   32 o   13.190   0.8083  181.033   20.906  213.869   33.867  160.818   26.573   14.082   1.2025   12.298   1.0804 1.784266 1.616536 
1 1 1   20   19   33 o   4.4076   1.1990   17.507   14.370   12.410   17.825   26.970   24.286   3.8809   1.5401   4.9344   1.8380 -1.053493 2.397935 
1 1 1   20   19   34 o   7.0552   1.0774   54.534   14.216   43.488   17.385   76.820   24.694   6.0823   1.4497   8.0282   1.5942 -1.945959 2.154779 
1 1 1   20   19   35 o   5.7632   1.1951   38.022   14.297   27.501   17.559   58.717   24.627   4.7766   1.5798   6.7498   1.7937 -1.973206 2.390176 
1 1 1   20   19   36 o   3.0652   0.9530  -0.6495   11.835   8.1114   15.078 -14.7100   19.101   3.3651   1.3867   2.7652   1.3076 0.5999687 1.905994 
1 1 1   20   20    0 o   27.485   0.5252  759.135   28.864  761.020   41.291  757.334   40.363   27.517   0.7503   27.453   0.7351 0.6394386E-01 1.050402 
1 1 1   20   20    1 o   20.830   0.5148  435.608   21.437  454.246   30.847  418.198   29.814   21.261   0.7254   20.399   0.7308 0.8617764 1.029690 
1 1 1   20   20    2 o   29.188   0.5371  857.606   31.321  823.048   44.688  890.971   43.910   28.605   0.7811   29.771   0.7375 -1.166409 1.074255 
1 1 1   20   20    3 o   28.253   0.5362  802.322   30.290  821.812   43.512  783.996   42.193   28.585   0.7611   27.921   0.7556 0.6642609 1.072461 
1 1 1   20   20    4 o   10.242   0.6514  105.096   13.278  120.762   19.607   91.824   18.047   10.945   0.8957   9.5395   0.9459 1.405445 1.302706 
1 1 1   20   20    5 o   15.425   0.5442  239.475   16.769  236.690   24.238  242.032   23.224   15.336   0.7902   15.513   0.7485 -0.1771107 1.088454 
1 1 1   20   20    6 o   8.3320   0.7629   69.887   12.647   80.674   18.560   60.539   17.279   8.9326   1.0389   7.7313   1.1174 1.201208 1.525788 
1 1 1   20   20    7 o   15.993   0.5537  256.789   17.675  267.023   25.991  247.986   24.107   16.287   0.7979   15.699   0.7678 0.5874529 1.107334 
1 1 1   20   20    8 o   25.187   0.5385  637.792   27.114  662.758   38.957  614.335   37.761   25.665   0.7590   24.709   0.7641 0.9563847 1.076993 
1 1 1   20   20    9 o   26.646   0.5458  715.346   29.051  696.550   41.806  732.898   40.399   26.302   0.7947   26.990   0.7484 -0.6879959 1.091664 
1 1 1   20   20   10 o   17.935   0.5543  323.809   19.843  324.428   28.994  323.263   27.214   17.947   0.8077   17.923   0.7592 0.2478409E-01 1.108534 
1 1 1   20   20   11 f   14.249   0.5924  205.137   16.827  196.702   24.480  212.692   23.168   13.965   0.8765   14.532   0.7971 -0.5672255 1.184722 
1 1 1   20   20   12 o   5.1062   1.0762   26.172   11.970   35.383   18.013   18.887   16.018   5.7698   1.5343   4.4427   1.5094 1.327149 2.152310 
1 1 1   20   20   13 o   12.462   0.6504  157.930   16.089  143.817   23.508  170.366   22.066   11.925   0.9856   12.998   0.8488 -1.072838 1.300751 
1 1 1   20   20   14 o   18.241   0.5616  334.944   20.478  343.606   29.581  326.973   28.376   18.466   0.8010   18.016   0.7875 0.4502182 1.123272 
1 1 1   20   20   15 o   9.8359   0.7384   97.936   14.497  100.284   21.286   95.905   19.799   9.9422   1.0705   9.7295   1.0175 0.2127180 1.476882 
1 1 1   20   20   16 o   18.479   0.5682  345.743   20.915  321.324   30.196  368.260   28.996   17.841   0.8463   19.117   0.7584 -1.276316 1.136348 
1 1 1   20   20   17 o   24.353   0.5676  598.217   27.644  600.078   39.177  596.372   39.014   24.391   0.8031   24.315   0.8022 0.7520103E-01 1.135160 
1 1 1   20   20   18 o   15.102   0.6316  230.768   19.074  226.427   26.972  235.112   26.978   14.958   0.9016   15.246   0.8848 -0.2875109 1.263172 
1 1 1   20   20   19 o   12.474   0.6952  157.922   17.336  156.942   24.119  158.969   24.934   12.437   0.9696   12.512   0.9964 -0.7499599E-01 1.390351 
1 1 1   20   20   20 o   7.5499   1.1528   57.507   16.425   45.724   20.346   79.556   27.832   6.5068   1.5794   8.5931   1.6796 -2.086304 2.305551 
1 1 1   20   20   21 o   8.8397   1.0343   77.229   17.382   60.012   21.743  107.720   28.935   7.4784   1.5058   10.201   1.4182 -2.722724 2.068521 
1 1 1   20   20   22 o   9.8624   1.1103   99.526   21.900   99.526   21.900   0.0000   0.0000   9.8624   1.1103  ?   ?       ?      ? 
1 1 1   20   20   23 f   3.8069   1.5608   6.5108   18.979   6.5108   18.979   0.0000   0.0000   3.8069   1.5608  ?   ?       ?      ? 
1 1 1   20   20   24 o   6.3735   1.5530   44.566   19.615   44.566   19.615   0.0000   0.0000   6.3735   1.5530  ?   ?       ?      ? 
1 1 1   20   20   25 o   18.436   1.2583  353.796   46.396  353.796   46.396   0.0000   0.0000   18.436   1.2583  ?   ?       ?      ? 
1 1 1   20   20   26 o   6.2079   1.3160   45.166   17.629   29.937   32.129   51.726   21.087   5.5892   2.1077   6.8267   1.5763 -1.237502 2.631928 
1 1 1   20   20   27 o   8.7663   1.1418   87.231   17.702   77.326   32.025   91.589   21.242   8.1526   1.9831   9.3801   1.1323 -1.227554 2.283566 
1 1 1   20   20   28 o   10.421   0.9928  115.007   18.791  118.355   34.776  113.626   22.331   10.387   1.6739   10.455   1.0679 -0.6797504E-01 1.985595 
1 1 1   20   20   29 f   16.074   0.8562  265.686   27.526   0.0000   0.0000  265.686   27.526  ?   ?    16.074   0.8562      ?      ? 
1 1 1   20   20   30 o   10.688   1.0408  119.644   22.249   0.0000   0.0000  119.644   22.249  ?   ?    10.688   1.0408      ?      ? 
1 1 1   20   20   31 o   3.4440   1.4782   2.9535   18.273   0.0000   0.0000   2.9535   18.273  ?   ?    3.4440   1.4782      ?      ? 
1 1 1   20   20   32 o   2.6120   1.2333 -15.4694   16.877   0.0000   0.0000 -15.4694   16.877  ?   ?    2.6120   1.2333      ?      ? 
1 1 1   20   20   33 o   3.7910   1.1448   2.0406   16.377 -15.6594   23.346   19.188   22.978   3.1417   1.4731   4.4402   1.7528 -1.298492 2.289617 
1 1 1   20   20   34 o   5.7331   1.2987   42.166   17.112   32.812   23.599   52.537   24.849   5.1255   1.8263   6.3406   1.8469 -1.215076 2.597416 
1 1 1   20   20   35 f   4.4985   1.2481   22.364   16.590   29.249   23.554   15.586   23.370   4.8457   1.8091   4.1513   1.7200 0.6944280 2.496235 
1 1 1   20   21    0 o   4.4461   1.0603   17.851   11.409   10.942   15.397   26.263   16.989   3.8424   1.4566   5.0497   1.5412 -1.207302 2.120646 
1 1 1   20   21    1 o   14.559   0.5573  213.303   16.228  210.669   22.867  215.976   23.034   14.468   0.7903   14.650   0.7861 -0.1815863 1.114690 
1 1 1   20   21    2 o   19.753   0.5298  392.732   20.914  407.185   29.411  377.948   29.745   20.123   0.7308   19.382   0.7673 0.7413597 1.059641 
1 1 1   20   21    3 o   13.399   0.6188  181.206   16.556  175.094   23.817  186.920   23.029   13.176   0.9038   13.621   0.8454 -0.4449024 1.237539 
1 1 1   20   21    4 o   16.840   0.5587  285.517   18.768  259.331   26.257  312.869   26.836   16.047   0.8182   17.634   0.7609 -1.587172 1.117309 
1 1 1   20   21    5 o   16.008   0.5438  257.522   17.397  267.724   25.191  248.220   24.055   16.310   0.7723   15.705   0.7658 0.6045008 1.087621 
1 1 1   20   21    6 o   12.923   0.5943  167.589   15.238  199.168   22.314  139.997   20.859   14.064   0.7933   11.782   0.8852 2.282741 1.188661 
1 1 1   20   21    7 o   25.039   0.5361  630.792   26.833  634.567   38.574  627.251   37.352   25.109   0.7681   24.968   0.7480 0.1410046 1.072148 
1 1 1   20   21    8 o   17.814   0.5466  319.382   19.455  320.542   28.149  318.321   26.920   17.842   0.7888   17.785   0.7568 0.5703735E-01 1.093176 
1 1 1   20   21    9 o   33.854   0.5773  1154.13   39.075  1195.11   55.921  1115.04   54.621   34.443   0.8118   33.266   0.8210 1.176540 1.154569 
1 1 1   20   21   10 o   14.034   0.5925  197.630   16.587  210.955   24.571  186.473   22.483   14.465   0.8494   13.602   0.8264 0.8622379 1.185069 
1 1 1   20   21   11 o   21.299   0.5432  456.931   23.118  452.079   33.323  461.433   32.099   21.186   0.7864   21.411   0.7496 -0.2250633 1.086448 
1 1 1   20   21   12 o   21.162   0.5468  453.194   23.028  416.566   33.291  486.795   31.886   20.329   0.8188   21.995   0.7249 -1.665813 1.093563 
1 1 1   20   21   13 o   21.372   0.5639  460.429   24.104  465.339   34.184  455.573   33.995   21.486   0.7955   21.259   0.7995 0.2275162 1.127861 
1 1 1   20   21   14 o   31.263   0.5783  986.233   36.147  965.094   51.302  1007.07   50.939   30.926   0.8294   31.599   0.8060 -0.6733761 1.156549 
1 1 1   20   21   15 f   10.304   0.7629  107.848   15.715  109.754   22.084  105.893   22.368   10.398   1.0619   10.209   1.0955 0.1894026 1.525722 
1 1 1   20   21   16 o   23.304   0.6828  545.673   30.243  535.754   37.209  564.982   51.916   23.040   0.8075   23.568   1.1014 -0.5275536 1.365698 
1 1 1   20   21   17 o   4.7689   1.2529   19.398   15.490   21.417   19.011   15.410   26.717   4.7362   1.6431   4.8016   1.8918 -0.6538010E-01 2.505703 
1 1 1   20   21   18 o   12.995   0.8240  172.659   20.189  172.975   24.764  172.032   34.863   13.059   0.9481   12.931   1.3480 0.1279879 1.648043 
1 1 1   20   21   19 o   11.344   0.9541  143.043   19.434  162.739   23.959  105.156   33.229   12.662   0.9461   10.026   1.6571 2.636116 1.908174 
1 1 1   20   21   20 o   10.505   0.9296  117.057   18.265  124.226   22.633  103.670   30.928   11.042   1.0249   9.9686   1.5513 1.073303 1.859259 
1 1 1   20   21   21 o   5.1489   1.2164   17.138   15.465   0.7522   18.876   50.598   26.974   3.5266   1.5077   6.7712   1.9093 -3.244549 2.432853 
1 1 1   20   21   22 o   14.326   0.8162  201.493   21.968  184.223   26.374  240.630   39.702   13.428   0.9820   15.225   1.3039 -1.796201 1.632329 
1 1 1   20   21   23 o   9.6160   1.0092   92.487   18.214   84.463   21.853  110.743   32.963   9.0298   1.2100   10.202   1.6155 -1.172447 2.018399 
1 1 1   20   21   24 f   7.3019   1.2522   60.544   17.085   62.562   20.386   55.782   31.315   7.6162   1.3895   6.9877   2.0835 0.6284351 2.504379 
1 1 1   20   21   25 o   8.4417   1.1463   74.155   17.798   95.281   31.352   64.109   21.620   9.2248   1.7636   7.6585   1.4649 1.566279 2.292647 
1 1 1   20   21   26 o   13.688   0.9045  211.199   21.655  164.435   39.207  231.727   25.977   12.332   1.5896   15.043   0.8634 -2.711184 1.808968 
1 1 1   20   21   27 o   11.410   1.0505  154.925   20.153  107.185   35.022  178.559   24.641   9.6569   1.8809   13.163   0.9360 -3.506009 2.100954 
1 1 1   20   21   28 o   6.9158   1.0493   53.414   14.092   60.576   20.331   46.791   19.550   7.3962   1.4261   6.4354   1.5396 0.9608779 2.098581 
1 1 1   20   21   29 o   7.6939   1.1288   77.101   16.522   37.486   28.046   98.159   20.447   5.7144   1.9949   9.6735   1.0569 -3.959074 2.257595 
1 1 1   20   21   30 o   6.0947   1.1590   47.360   15.615   22.397   25.811   61.771   19.610   4.7817   1.8667   7.4078   1.3742 -2.626045 2.317974 
1 1 1   20   21   31 o   4.0193   1.1362   10.854   13.745   22.748   22.067   3.3146   17.569   4.6482   1.7480   3.3904   1.4522 1.257752 2.272487 
1 1 1   20   21   32 o   9.5095   0.9680  103.696   17.017   94.724   27.810  109.065   21.514   8.9367   1.6154   10.082   1.0669 -1.145643 1.935953 
1 1 1   20   21   33 o   5.0080   1.1786   25.073   13.555   13.772   16.357   49.841   24.216   3.8206   1.4875   6.1954   1.8286 -2.374804 2.357230 
1 1 1   20   21   34 o   5.5716   1.0163   42.307   13.994   59.981   17.000   5.1537   24.648   7.3480   1.1568   3.7952   1.6714 3.552829 2.032684 
1 1 1   20   22    0 o   26.148   0.6216  696.524   31.253  716.500   39.462  662.915   51.186   26.688   0.7393   25.608   0.9994 1.080029 1.243147 
1 1 1   20   22    1 o   14.897   0.6174  223.034   18.083  219.760   23.433  227.854   28.430   14.774   0.7931   15.021   0.9463 -0.2478590 1.234710 
1 1 1   20   22    2 o   21.065   0.6018  446.455   24.639  443.879   31.310  450.644   39.933   21.004   0.7453   21.125   0.9452 -0.1205482 1.203673 
1 1 1   20   22    3 o   31.282   0.6651  1002.04   39.715  1037.86   49.796  939.428   65.836   32.110   0.7754   30.455   1.0809 1.655025 1.330255 
1 1 1   20   22    4 o   22.955   0.6066  524.223   27.106  502.084   34.261  561.274   44.321   22.334   0.7670   23.576   0.9400 -1.241468 1.213184 
1 1 1   20   22    5 o   13.036   0.7167  181.257   17.590  210.834   22.694  136.752   27.839   14.470   0.7842   11.601   1.1998 2.869402 1.433369 
1 1 1   20   22    6 o   8.6371   0.8935   78.820   14.579   87.303   19.181   67.215   22.436   9.2877   1.0326   7.9864   1.4583 1.301332 1.786906 
1 1 1   20   22    7 o   12.581   0.6296  159.681   15.839  164.531   22.559  154.967   22.243   12.770   0.8833   12.392   0.8975 0.3785057 1.259260 
1 1 1   20   22    8 o   5.3053   1.0318   28.523   12.640   8.5722   18.065   47.663   17.694   3.8942   1.5488   6.7163   1.3638 -2.822107 2.063636 
1 1 1   20   22    9 o   16.184   0.6171  262.109   19.892  238.846   26.727  290.999   29.785   15.387   0.8685   16.982   0.8769 -1.595536 1.234235 
1 1 1   20   22   10 o   23.223   0.5687  543.285   26.334  488.377   36.688  601.637   37.821   22.006   0.8336   24.440   0.7738 -2.433008 1.137347 
1 1 1   20   22   11 o   9.6369   0.7540   94.376   14.487   92.059   21.190   96.410   19.850   9.5194   1.1130   9.7543   1.0175 -0.2348776 1.508012 
1 1 1   20   22   12 o   19.796   0.7087  405.835   26.191  423.343   32.183  371.498   45.071   20.492   0.7853   19.099   1.1799 1.392693 1.417340 
1 1 1   20   22   13 o   33.582   0.7284  1149.64   46.003  1161.49   56.389  1126.05   79.546   33.924   0.8311   33.240   1.1965 0.6842918 1.456853 
1 1 1   20   22   14 o   27.719   0.6968  777.160   36.510  773.747   44.813  783.897   62.965   27.689   0.8092   27.748   1.1346 -0.5919647E-01 1.393573 
1 1 1   20   22   15 o   11.490   0.8250  125.577   18.170  104.402   22.156  169.067   31.752   10.126   1.0940   12.854   1.2351 -2.728418 1.649921 
1 1 1   20   22   16 o   8.6759   1.0239   77.049   16.783   72.075   20.962   85.932   28.014   8.3875   1.2496   8.9642   1.6222 -0.5766926 2.047716 
1 1 1   20   22   17 o   13.883   0.7801  198.481   20.544  202.859   25.492  190.372   34.697   14.149   0.9008   13.618   1.2740 0.5314684 1.560294 
1 1 1   20   22   18 o   10.246   0.7762  107.352   15.877  112.885   22.258  101.620   22.655   10.522   1.0576   9.9689   1.1363 0.5535307 1.552350 
1 1 1   20   22   19 o   13.599   0.6537  187.689   17.768  178.301   24.718  197.724   25.557   13.246   0.9330   13.953   0.9158 -0.7068901 1.307409 
1 1 1   20   22   20 o   9.5685   0.8226   94.230   15.694   85.331   22.052  103.363   22.339   9.0991   1.2117   10.038   1.1127 -0.9387589 1.645151 
1 1 1   20   22   21 o   10.771   0.7493  119.075   16.119  126.900   22.947  111.451   22.648   11.127   1.0311   10.414   1.0874 0.7134991 1.498532 
1 1 1   20   22   22 o   17.768   0.7207  310.036   24.402  281.132   29.701  370.060   42.801   16.601   0.8946   18.935   1.1302 -2.334570 1.441383 
1 1 1   20   22   23 o   5.3722   1.3141   30.230   16.594   33.421   19.619   22.210   31.104   5.5239   1.6496   5.2205   2.0461 0.3033876 2.628239 
1 1 1   20   22   24 o   5.8025   1.2827   38.410   16.362   43.063   19.673   27.971   29.467   6.2137   1.5796   5.3913   2.0214 0.8224154 2.565376 
1 1 1   20   22   25 o   7.6495   1.2493   62.912   17.734   78.434   31.706   55.846   21.393   8.2174   1.9572   7.0816   1.5532 1.135746 2.498584 
1 1 1   20   22   26 o   13.327   0.8370  182.402   20.805  197.900   37.339  175.424   25.054   13.621   1.3706   13.033   0.9612 0.5881453 1.674087 
1 1 1   20   22   27 o   5.8962   1.2472   42.397   16.324   22.731   30.008   50.663   19.454   5.0728   2.0029   6.7196   1.4869 -1.646893 2.494501 
1 1 1   20   22   28 o   10.724   0.7501  120.887   16.055  129.249   22.704  112.523   22.707   11.114   1.0214   10.334   1.0987 0.7799721 1.500161 
1 1 1   20   22   29 o   7.8936   0.9703   69.738   14.715   53.329   20.454   87.343   21.186   6.7710   1.5445   9.0163   1.1749 -2.245271 1.940595 
1 1 1   20   22   30 o   5.1088   1.1928   28.286   14.089   42.409   22.809   19.574   17.915   5.8891   1.7833   4.3285   1.5846 1.560619 2.385579 
1 1 1   20   22   31 o   3.6990   1.0651   7.1163   13.718 -16.0792   23.109   19.737   17.046   3.1148   1.4621   4.2833   1.5491 -1.168545 2.130105 
1 1 1   20   22   32 o   3.6833   1.0941   7.9484   13.958  -4.0821   23.231   14.746   17.462   3.4372   1.5595   3.9294   1.5350 -0.4921656 2.188173 
1 1 1   20   22   33 o   4.4192   1.1736   21.421   13.438   18.794   16.447   26.694   23.304   4.1170   1.5166   4.7214   1.7915 -0.6044064 2.347252 
1 1 1   20   22   34 o   4.0018   1.1276   16.466   13.343   18.677   16.346   12.050   23.098   4.0619   1.5089   3.9418   1.6761 0.1200938 2.255248 
1 1 1   20   23    0 o   15.123   0.5433  230.243   16.432  233.638   23.235  226.845   23.242   15.235   0.7625   15.011   0.7742 0.2246132 1.086665 
1 1 1   20   23    1 o   13.934   0.5667  195.582   15.790  190.317   22.279  200.897   22.383   13.744   0.8105   14.124   0.7924 -0.3791637 1.133461 
1 1 1   20   23    2 o   23.948   0.5314  577.259   25.450  587.994   36.021  566.557   35.964   24.172   0.7451   23.725   0.7579 0.4473305 1.062846 
1 1 1   20   23    3 o   19.773   0.5367  393.381   21.213  399.682   30.573  387.531   29.459   19.925   0.7672   19.622   0.7507 0.3023739 1.073353 
1 1 1   20   23    4 o   10.938   0.8072  107.162   16.587   77.156   19.887  175.744   30.065   8.7184   1.1405   13.158   1.1425 -4.439301 1.614330 
1 1 1   20   23    5 o   21.235   0.6147  456.976   25.291  463.580   32.156  446.264   40.953   21.461   0.7492   21.009   0.9747 0.4519672 1.229329 
1 1 1   20   23    6 o   8.9360   0.8090   81.573   14.271   84.447   18.938   77.797   21.710   9.1314   1.0370   8.7405   1.2419 0.3908129 1.617927 
1 1 1   20   23    7 o   14.331   0.6539  206.141   18.545  198.451   24.327  216.812   28.655   14.023   0.8674   14.639   0.9787 -0.6162052 1.307757 
1 1 1   20   23    8 o   21.844   0.7809  480.851   34.116  480.851   34.116   0.0000   0.0000   21.844   0.7809  ?   ?       ?      ? 
1 1 1   20   23    9 o   21.381   0.7876  460.885   33.681  460.885   33.681   0.0000   0.0000   21.381   0.7876  ?   ?       ?      ? 
1 1 1   20   23   10 o   4.8568   1.5754   23.772   17.493   23.772   17.493   0.0000   0.0000   4.8568   1.5754  ?   ?       ?      ? 
1 1 1   20   23   11 o   8.9995   1.1216   82.370   20.188   82.370   20.188   0.0000   0.0000   8.9995   1.1216  ?   ?       ?      ? 
1 1 1   20   23   12 o   4.5421   1.6146   18.849   18.433   18.849   18.433   0.0000   0.0000   4.5421   1.6146  ?   ?       ?      ? 
1 1 1   20   23   13 o   25.775   0.7264  658.134   34.300  633.993   40.663  717.675   63.861   25.053   0.8115   26.497   1.2051 -1.443506 1.452837 
1 1 1   20   23   14 o   24.168   0.5753  589.226   27.785  560.850   38.470  620.170   40.173   23.559   0.8164   24.776   0.8107 -1.216379 1.150605 
1 1 1   20   23   15 o   13.979   0.6660  198.613   18.527  202.482   25.126  194.003   27.426   14.139   0.8885   13.818   0.9924 0.3208942 1.332051 
1 1 1   20   23   16 o   12.147   0.7155  149.298   17.333  137.361   23.504  163.532   25.665   11.618   1.0115   12.676   1.0123 -1.058371 1.431081 
1 1 1   20   23   17 o   15.808   0.6308  253.885   19.880  258.338   27.198  248.776   29.131   15.967   0.8517   15.649   0.9307 0.3181801 1.261598 
1 1 1   20   23   18 o   5.9171   1.1265   37.854   13.911   27.781   19.546   48.192   19.802   5.1665   1.6642   6.6677   1.5189 -1.501187 2.253082 
1 1 1   20   23   19 o   12.777   0.6745  166.622   17.234  170.422   24.358  162.813   24.387   12.926   0.9422   12.628   0.9656 0.2980690 1.349088 
1 1 1   20   23   20 o   15.843   0.6295  256.583   19.782  217.209   27.713  297.493   28.248   14.579   0.9504   17.107   0.8256 -2.528019 1.258977 
1 1 1   20   23   21 o   11.836   0.8498  135.430   19.031  116.956   22.874  176.974   34.301   10.657   1.0732   13.014   1.3178 -2.357162 1.699519 
1 1 1   20   23   22 o   15.037   0.8115  237.984   22.372  243.688   26.979  225.430   40.026   15.444   0.8735   14.629   1.3680 0.8141270 1.623062 
1 1 1   20   23   23 o   5.9943   1.2071   43.701   16.408   56.762   19.820   15.255   29.250   7.2000   1.4268   4.7886   1.9475 2.411332 2.414222 
1 1 1   20   23   24 o   4.5108   1.2659   14.019   15.601   10.977   18.394   21.817   29.449   3.9521   1.5657   5.0696   1.9897 -1.117492 2.531848 
1 1 1   20   23   25 o   4.7506   1.2197   22.125   16.010  -0.4839   28.427   32.628   19.376   4.1011   1.8009   5.4001   1.6454 -1.299028 2.439368 
1 1 1   20   23   26 o   6.1583   1.2794   37.719   16.188   66.639   29.383   25.114   19.398   7.4736   1.9465   4.8429   1.6609 2.630696 2.558753 
1 1 1   20   23   27 o   6.1238   1.2443   46.772   16.291   29.807   29.592   54.149   19.514   5.3219   2.0189   6.9257   1.4550 -1.603726 2.488610 
1 1 1   20   23   28 o   5.1730   1.1377   31.065   13.243   37.784   18.640   24.216   18.820   5.6667   1.5834   4.6794   1.6342 0.9872293 2.275469 
1 1 1   20   23   29 o   5.3368   1.1531   33.805   13.442   34.250   18.574   33.316   19.479   5.3762   1.6050   5.2974   1.6560 0.7880020E-01 2.306152 
1 1 1   20   23   30 o   4.3472   1.0933   18.037   14.300 -10.8555   23.490   35.050   18.025   3.2864   1.5193   5.4080   1.5724 -2.121560 2.186506 
1 1 1   20   23   31 o   4.8625   1.0942   29.102   14.245   0.0002   24.328   44.283   17.572   3.6402   1.6283   6.0847   1.4621 -2.444459 2.188423 
1 1 1   20   23   32 o   5.1176   0.9689   30.680   14.227 -16.4951   22.876   60.435   18.167   3.0231   1.4300   7.2120   1.3077 -4.188840 1.937765 
1 1 1   20   23   33 f   5.5462   1.2653   40.963   16.635   27.517   23.198   55.198   23.869   4.6921   1.7857   6.4003   1.7930 -1.708166 2.530562 
1 1 1   20   24    0 o   22.140   0.5384  492.321   23.802  456.129   32.815  532.501   34.575   21.282   0.7710   22.999   0.7517 -1.716747 1.076745 
1 1 1   20   24    1 o   14.820   0.5971  219.540   17.595  204.094   23.389  239.675   26.705   14.228   0.8219   15.412   0.8664 -1.183576 1.194223 
1 1 1   20   24    2 o   17.670   0.5564  313.349   19.618  296.525   26.673  333.172   28.954   17.157   0.7773   18.183   0.7962 -1.026070 1.112736 
1 1 1   20   24    3 o   42.032   0.7629  1750.21   60.376  1672.25   73.140  1916.96  106.966   40.689   0.8988   43.374   1.2331 -2.685452 1.525851 
1 1 1   20   24    4 o   12.639   0.8882  172.672   18.909  182.437   21.930  144.372   37.335   13.450   0.8153   11.828   1.5782 1.621570 1.776345 
1 1 1   20   24    5 o   10.083   1.1074  110.009   17.527  112.741   19.856  100.372   37.296   10.557   0.9404   9.6098   2.0054 0.9472828 2.214898 
1 1 1   20   24    6 o   14.356   0.8114  188.954   20.618  168.162   23.597  256.080   42.398   12.896   0.9149   15.815   1.3404 -2.918959 1.622844 
1 1 1   20   24    7 o   22.485   0.6990  488.834   28.989  455.073   34.323  572.845   54.144   21.240   0.8080   23.730   1.1408 -2.489275 1.397966 
1 1 1   20   24    8 o   10.369   1.0872  111.846   18.430  111.296   21.055  113.650   38.119   10.478   1.0047   10.260   1.9285 0.2183733 2.174465 
1 1 1   20   24    9 o   7.7494   1.2982   58.115   17.409   51.437   19.807   80.787   36.497   6.9432   1.4721   8.5555   2.1388 -1.612265 2.596393 
1 1 1   20   24   10 o   9.1198   0.9983   77.854   16.859   66.527   19.834  107.351   32.007   8.0655   1.2296   10.174   1.5730 -2.108564 1.996509 
1 1 1   20   24   11 o   4.3622   1.2120   13.213   15.053   19.158   17.526  -3.5140   29.397   4.5122   1.5769   4.2121   1.8409 0.3001027 2.423934 
1 1 1   20   24   12 o   24.439   0.6616  605.528   31.052  605.461   38.850  605.647   51.668   24.484   0.7934   24.394   1.0590 0.9021759E-01 1.323247 
1 1 1   20   24   13 o   18.127   0.6645  316.642   23.358  268.659   29.005  405.170   39.398   16.285   0.8906   19.969   0.9865 -3.684610 1.328992 
1 1 1   20   24   14 o   15.821   0.7239  258.452   21.713  266.861   27.005  243.078   36.517   16.239   0.8315   15.404   1.1853 0.8344822 1.447856 
1 1 1   20   24   15 o   12.543   0.8296  159.299   19.663  155.298   24.018  167.429   34.239   12.356   0.9719   12.731   1.3447 -0.3752718 1.659171 
1 1 1   20   24   16 o   24.967   0.6845  630.028   32.532  619.325   40.119  650.576   55.591   24.727   0.8112   25.207   1.1027 -0.4803028 1.368930 
1 1 1   20   24   17 o   5.2259   1.1262   29.768   15.579   47.630   18.548 -13.0207   28.708   6.6346   1.4392   3.8173   1.7325 2.817346 2.252362 
1 1 1   20   24   18 o   6.6047   1.2370   51.930   16.489   60.135   19.669   32.531   30.244   7.4879   1.3636   5.7215   2.0643 1.766418 2.474036 
1 1 1   20   24   19 o   15.798   0.7342  247.141   22.068  228.090   26.878  286.540   38.654   14.950   0.8989   16.646   1.1611 -1.695271 1.468385 
1 1 1   20   24   20 o   8.1333   0.9707   70.279   15.449   65.607   21.410   75.352   22.313   7.7830   1.4281   8.4837   1.3151 -0.7006803 1.941318 
1 1 1   20   24   21 o   9.5004   0.9787   89.995   17.622   79.359   21.262  113.330   31.494   8.7140   1.2200   10.287   1.5308 -1.572658 1.957488 
1 1 1   20   24   22 o   14.285   0.9501  215.759   27.104  218.694   39.515  213.151   37.247   14.357   1.3761   14.212   1.3104 0.1450186 1.900205 
1 1 1   20   24   23 o   4.1033   1.1952   9.4150   14.896   9.7812   17.863   8.5791   26.989   3.8432   1.5364   4.3635   1.8312 -0.5203037 2.390336 
1 1 1   20   24   24 o   5.5839   1.3227   35.205   17.263   28.841   29.148   38.643   21.424   5.3487   2.0094   5.8191   1.7206 -0.4703922 2.645460 
1 1 1   20   24   25 o   8.4052   1.1862   74.831   18.544  106.050   32.160   59.280   22.697   9.6113   1.7370   7.1991   1.6160 2.412218 2.372465 
1 1 1   20   24   26 o   3.5699   1.1124   0.3254   14.498  -3.9422   26.531   2.1420   17.310   3.7894   1.6974   3.3503   1.4384 0.4391372 2.224862 
1 1 1   20   24   27 o   8.9062   0.8263   85.311   14.708   81.489   20.401   89.446   21.223   8.6964   1.1730   9.1160   1.1640 -0.4196653 1.652523 
1 1 1   20   24   28 o   4.3389   1.1065   19.082   12.792   9.6874   18.188   28.277   17.994   3.7478   1.5312   4.9301   1.5976 -1.182292 2.212922 
1 1 1   20   24   29 o   8.6415   0.8858   84.331   14.415  106.562   20.377   62.061   20.396   9.9839   1.0205   7.2991   1.4482 2.684742 1.771690 
1 1 1   20   24   30 o   4.5410   1.1851   20.336   14.226   36.961   23.274   10.418   17.975   5.3772   1.8194   3.7047   1.5189 1.672572 2.370106 
1 1 1   20   24   31 o   4.1674   1.1528   18.207   13.802   18.178   21.626   18.228   17.929   4.2220   1.6895   4.1127   1.5688 0.1093235 2.305509 
1 1 1   20   25    0 o   28.178   0.6831  775.533   35.499  733.874   42.148  877.209   65.847   26.981   0.7811   29.374   1.1208 -2.392790 1.366144 
1 1 1   20   25    1 o   10.612   1.0117  126.788   17.413  137.108   20.343   98.508   33.676   11.651   0.8731   9.5743   1.8253 2.076229 2.023345 
1 1 1   20   25    2 o   18.043   0.7124  319.498   23.209  306.377   27.209  354.549   44.470   17.433   0.7804   18.654   1.1920 -1.220791 1.424713 
1 1 1   20   25    3 o   6.2938   1.2774   31.598   16.021   17.947   18.559   71.521   31.738   4.4936   1.6176   8.0940   1.9775 -3.600381 2.554815 
1 1 1   20   25    4 o   17.246   0.7566  293.126   23.309  282.682   27.174  322.207   45.344   16.738   0.8117   17.753   1.2770 -1.015501 1.513194 
1 1 1   20   25    5 o   10.771   0.7359  116.430   15.728  107.605   20.719  128.431   24.161   10.300   1.0057   11.242   1.0746 -0.9415531 1.471833 
1 1 1   20   25    6 o   5.2531   1.0257   29.351   12.984   48.087   17.002   3.1336   20.112   6.7424   1.3080   3.7637   1.5802 2.978719 2.051314 
1 1 1   20   25    7 o   11.976   0.6397  145.163   15.293  157.531   21.909  133.409   21.357   12.478   0.8779   11.475   0.9306 1.003245 1.279342 
1 1 1   20   25    8 o   18.314   0.5676  339.681   20.711  307.240   29.364  371.795   29.216   17.432   0.8422   19.196   0.7610 -1.763384 1.135117 
1 1 1   20   25    9 o   14.823   0.6188  221.947   18.322  207.930   25.347  237.288   26.516   14.332   0.8843   15.314   0.8658 -0.9822130 1.237543 
1 1 1   20   25   10 o   15.931   0.6251  256.984   19.858  256.709   27.077  257.304   29.212   15.929   0.8499   15.932   0.9168 -0.3333092E-02 1.250141 
1 1 1   20   25   11 o   16.054   0.6291  258.512   20.076  223.408   27.002  301.906   30.022   14.843   0.9096   17.265   0.8694 -2.422029 1.258294 
1 1 1   20   25   12 o   5.2018   1.1636   24.905   14.148   11.999   18.452   43.319   22.040   4.0917   1.5835   6.3120   1.7054 -2.220333 2.327267 
1 1 1   20   25   13 f   10.370   0.7619  109.562   15.778  102.060   21.741  117.910   22.934   9.9933   1.0878   10.746   1.0671 -0.7523298 1.523797 
1 1 1   20   25   14 o   14.897   0.6351  225.212   18.837  197.620   26.114  255.139   27.197   13.936   0.9369   15.857   0.8576 -1.920942 1.270136 
1 1 1   20   25   15 o   9.6302   0.8010   94.933   15.310   79.782   20.944  112.319   22.435   8.7949   1.1907   10.466   1.0719 -1.670711 1.602084 
1 1 1   20   25   16 o   4.2438   1.1549   13.801   13.744   12.273   18.366   15.746   20.719   4.0718   1.5788   4.4159   1.6859 -0.3440199 2.309729 
1 1 1   20   25   17 o   9.5732   1.0902  108.387   17.827  125.001   21.747   74.356   31.124   11.046   0.9843   8.1000   1.9456 2.946449 2.180453 
1 1 1   20   25   18 o   18.132   0.7019  320.952   24.362  284.689   29.744  394.850   42.461   16.697   0.8907   19.566   1.0851 -2.869165 1.403813 
1 1 1   20   25   19 o   6.0318   1.2934   39.231   15.922   37.057   18.956   44.440   29.340   5.7781   1.5902   6.2856   2.0403 -0.5074987 2.586823 
1 1 1   20   25   20 o   11.128   0.9427  134.688   19.017  141.147   22.943  120.510   33.992   11.704   0.9802   10.553   1.6106 1.151135 1.885384 
1 1 1   20   25   21 o   11.802   0.8544  142.037   19.250  133.085   23.611  159.781   33.242   11.333   1.0417   12.271   1.3545 -0.9375820 1.708773 
1 1 1   20   25   22 o   3.0164   1.0118 -20.2795   14.246 -22.9175   16.784 -13.4792   26.947   2.4384   1.1728   3.5945   1.6492 -1.156134 2.023691 
1 1 1   20   25   23 o   10.312   0.9631  113.561   18.151  112.741   21.700  115.469   33.120   10.396   1.0436   10.228   1.6191 0.1680202 1.926272 
1 1 1   20   25   24 o   9.2074   1.2585   99.573   22.443  125.738   31.503   72.609   31.980   10.716   1.4699   7.6990   2.0431 3.016872 2.516910 
1 1 1   20   25   25 o   5.7176   1.4412   38.965   20.819   36.211   29.688   41.629   29.204   5.5764   2.0401   5.8588   2.0363 -0.2824860 2.882439 
1 1 1   20   25   26 o   19.358   0.8519  405.913   32.977  413.294   46.591  398.502   46.683   19.551   1.1916   19.165   1.2179 0.3852310 1.703847 
1 1 1   20   25   27 o   6.3298   1.1052   55.433   15.810   72.699   18.757   13.067   29.381   8.2061   1.1429   4.4535   1.8919 3.752592 2.210315 
1 1 1   20   25   28 o   5.2229   1.2654   33.954   15.693   36.869   18.724   27.071   28.768   5.5024   1.6034   4.9434   1.9581 0.5589700 2.530828 
1 1 1   20   25   29 o   9.2538   0.8202   93.809   15.059   79.134   20.513  110.961   22.176   8.4307   1.2166   10.077   1.1003 -1.646218 1.640358 
1 1 1   20   25   30 o   6.7511   1.2119   57.928   16.135   64.829   25.627   53.396   20.768   6.9899   1.8165   6.5122   1.6049 0.4777246 2.423900 
1 1 1   20   26    0 o   10.657   0.9425  121.634   16.839  126.434   19.398  106.960   33.914   11.182   0.8674   10.132   1.6736 1.049458 1.885049 
1 1 1   20   26    1 o   14.162   0.6039  202.069   17.049  194.648   23.040  211.050   25.346   13.879   0.8300   14.444   0.8774 -0.5642109 1.207776 
1 1 1   20   26    2 o   19.324   0.5465  376.549   21.111  360.095   29.449  393.944   30.280   18.888   0.7796   19.759   0.7662 -0.8709240 1.093071 
1 1 1   20   26    3 o   7.8281   0.9982   68.457   14.616   89.188   19.648   42.764   21.873   9.3643   1.0491   6.2920   1.6985 3.072320 1.996383 
1 1 1   20   26    4 o   22.560   0.5542  513.383   24.992  496.652   34.748  531.312   35.972   22.179   0.7833   22.940   0.7840 -0.7606812 1.108305 
1 1 1   20   26    5 o   7.1388   1.0168   53.359   13.859   48.007   18.020   61.107   21.683   6.7116   1.3883   7.5660   1.4859 -0.8543882 2.033567 
1 1 1   20   26    6 f   17.299   0.5849  302.564   20.185  302.652   27.578  302.461   29.625   17.309   0.7967   17.289   0.8567 0.1917458E-01 1.169895 
1 1 1   20   26    7 o   3.8437   1.1159   4.9914   14.309 -19.1667   26.385   15.058   17.032   3.4880   1.6117   4.1994   1.5439 -0.7114553 2.231882 
1 1 1   20   26    8 o   14.864   0.7385  219.354   20.417  240.698   37.029  210.030   24.474   15.324   1.2082   14.403   0.8496 0.9202080 1.477015 
1 1 1   20   26    9 o   10.336   0.7248  108.810   14.957  108.918   21.812  108.713   20.548   10.335   1.0553   10.336   0.9940 -0.1562119E-02 1.449697 
1 1 1   20   26   10 o   13.800   0.6461  192.631   17.745  167.436   24.355  221.144   25.908   12.834   0.9488   14.767   0.8773 -1.932860 1.292236 
1 1 1   20   26   11 o   12.846   0.6812  167.758   17.470  164.363   23.910  171.646   25.587   12.712   0.9405   12.980   0.9857 -0.2677851 1.362374 
1 1 1   20   26   12 o   16.685   0.6128  281.228   20.360  247.197   27.765  320.815   29.946   15.592   0.8903   17.779   0.8422 -2.186114 1.225540 
1 1 1   20   26   13 o   7.7839   0.9623   62.791   14.540   53.271   19.142   75.778   22.356   7.0284   1.4108   8.5393   1.3090 -1.510973 1.924531 
1 1 1   20   26   14 o   6.7677   1.0156   51.328   13.756   71.904   18.928   28.296   20.025   8.3511   1.1333   5.1844   1.6858 3.166711 2.031277 
1 1 1   20   26   15 f   3.7587   1.0235   3.7934   12.870   23.054   17.272 -20.2496   19.298   4.7293   1.5670   2.7881   1.3172 1.941194 2.047010 
1 1 1   20   26   16 o   6.3937   1.0296   45.707   13.566   63.237   18.572   25.657   19.863   7.8059   1.1896   4.9815   1.6808 2.824352 2.059219 
1 1 1   20   26   17 o   13.428   0.6630  184.883   17.801  180.195   24.893  189.789   25.465   13.253   0.9391   13.603   0.9360 -0.3493509 1.325943 
1 1 1   20   26   18 o   5.0112   1.1413   25.180   13.435   14.625   17.956   38.602   20.249   4.1514   1.5732   5.8711   1.6538 -1.719733 2.282571 
1 1 1   20   26   19 o   18.868   0.5842  363.911   22.026  343.536   30.890  384.984   31.415   18.322   0.8430   19.413   0.8091 -1.091251 1.168448 
1 1 1   20   26   20 o   11.996   0.7030  148.525   16.753  126.545   23.074  173.035   24.365   11.038   1.0451   12.954   0.9404 -1.915192 1.405978 
1 1 1   20   26   21 o   3.6501   1.1198  -7.8147   14.392 -18.7117   17.173   17.900   26.381   2.5890   1.2288   4.7112   1.8723 -2.122122 2.239515 
1 1 1   20   26   22 o   4.4794   1.2402   16.470   15.083   14.902   17.997   20.169   27.649   4.1186   1.5716   4.8401   1.9189 -0.7215285 2.480328 
1 1 1   20   26   23 o   11.583   0.8297  135.350   18.268  119.963   22.128  168.278   32.370   10.684   1.0356   12.483   1.2966 -1.799109 1.659390 
1 1 1   20   26   24 o   5.7299   1.3218   39.484   16.861   39.908   29.353   39.275   20.599   5.7255   2.0372   5.7344   1.6848 -0.8910179E-02 2.643618 
1 1 1   20   26   25 o   4.8064   1.3310   23.429   18.630   21.171   26.628   25.592   26.073   4.7075   1.8778   4.9053   1.8868 -0.1977649 2.662034 
1 1 1   20   26   26 o   6.0725   1.3614   44.798   19.917   69.800   29.191   23.023   27.243   7.3734   1.9497   4.7715   1.9006 2.601954 2.722785 
1 1 1   20   26   27 f   8.6062   1.0893   85.071   16.898   81.029   20.259   94.312   30.633   8.5801   1.1806   8.6323   1.8310 -0.5225658E-01 2.178644 
1 1 1   20   26   28 o   6.7683   1.2251   59.964   15.967   62.603   18.974   53.559   29.561   7.3379   1.3423   6.1986   2.0498 1.139297 2.450163 
1 1 1   20   26   29 o   5.7590   1.1356   47.855   15.684   62.477   18.777   14.113   28.524   7.2755   1.3398   4.2426   1.8340 3.032893 2.271295 
1 1 1   20   27    0 o   14.559   0.7612  216.057   21.242  215.724   35.466  216.243   26.526   14.511   1.2220   14.607   0.9080 -0.9579563E-01 1.522447 
1 1 1   20   27    1 o   13.661   0.6345  187.396   17.224  174.886   22.840  203.891   26.227   13.142   0.8690   14.179   0.9248 -1.036439 1.269024 
1 1 1   20   27    2 o   13.626   0.6206  186.195   16.816  162.413   22.614  215.614   25.152   12.659   0.8932   14.593   0.8618 -1.933438 1.241124 
1 1 1   20   27    3 o   21.477   0.5552  466.056   23.803  429.293   33.295  504.492   34.044   20.604   0.8079   22.350   0.7616 -1.745632 1.110319 
1 1 1   20   27    4 o   6.4123   1.0590   45.507   13.968   59.971   18.667   27.104   21.056   7.6452   1.2209   5.1793   1.7307 2.465958 2.117939 
1 1 1   20   27    5 o   13.193   0.6459  174.667   16.943  153.456   22.672  201.493   25.497   12.295   0.9220   14.092   0.9046 -1.797469 1.291704 
1 1 1   20   27    6 o   17.518   0.5832  309.444   20.390  285.815   27.876  336.634   29.903   16.801   0.8296   18.236   0.8199 -1.435163 1.166384 
1 1 1   20   27    7 o   13.863   0.6450  194.634   17.800  189.482   23.915  201.033   26.652   13.667   0.8749   14.059   0.9478 -0.3929644 1.289931 
1 1 1   20   27    8 o   20.430   0.5595  423.825   22.770  381.808   32.289  465.389   32.114   19.407   0.8319   21.454   0.7485 -2.046881 1.119025 
1 1 1   20   27    9 o   13.528   0.6211  185.355   16.768  203.059   24.481  169.710   23.013   14.137   0.8658   12.918   0.8907 1.218856 1.242200 
1 1 1   20   27   10 f   16.573   0.5752  279.458   19.007  267.757   27.589  290.028   26.223   16.230   0.8499   16.915   0.7751 -0.6845341 1.150306 
1 1 1   20   27   11 o   4.4217   1.0527   11.150   13.190 -10.7630   17.727   38.327   19.742   2.9343   1.3431   5.9092   1.6214 -2.974897 2.105465 
1 1 1   20   27   12 o   5.7474   1.1525   36.449   13.800   38.501   18.028   33.545   21.446   5.9273   1.5150   5.5675   1.7371 0.3597941 2.304958 
1 1 1   20   27   13 o   4.3517   1.1418   16.424   13.596   22.968   17.476   6.3927   21.638   4.7260   1.5767   3.9774   1.6521 0.7485981 2.283687 
1 1 1   20   27   14 o   6.4211   1.0958   45.112   13.966   37.262   19.016   54.305   20.578   5.8073   1.5905   7.0348   1.5079 -1.227588 2.191678 
1 1 1   20   27   15 o   17.794   0.5755  323.207   20.460  311.166   29.168  334.872   28.708   17.458   0.8353   18.130   0.7917 -0.6717072 1.150924 
1 1 1   20   27   16 o   13.613   0.6414  190.727   17.390  172.213   24.704  208.915   24.485   12.938   0.9547   14.289   0.8568 -1.351153 1.282796 
1 1 1   20   27   17 o   5.1228   1.1389   28.563   13.080   24.695   18.458   32.463   18.537   4.8371   1.6204   5.4085   1.6008 -0.5713291 2.277778 
1 1 1   20   27   18 o   3.8445   1.0544   7.8061   12.715   22.003   17.651  -7.5085   18.333   4.6107   1.5842   3.0784   1.3921 1.532262 2.108888 
1 1 1   20   27   19 o   8.1554   0.9252   72.078   14.482   57.065   20.268   87.739   20.701   7.1624   1.4643   9.1484   1.1314 -1.985977 1.850470 
1 1 1   20   27   20 o   10.845   0.8689  120.633   17.903  111.753   21.805  139.003   31.362   10.338   1.0546   11.353   1.3812 -1.015550 1.737797 
1 1 1   20   27   21 o   3.5957   1.0981   2.8131   13.983   7.2838   16.775  -7.3631   25.309   3.5815   1.4678   3.6099   1.6337 -0.2838802E-01 2.196227 
1 1 1   20   27   22 o   4.3297   1.1976   17.138   14.486   19.164   17.356   12.487   26.301   4.3086   1.5624   4.3509   1.8155 -0.4227543E-01 2.395177 
1 1 1   20   27   23 o   3.7756   1.1919  -2.3182   18.431   4.3569   26.358  -8.7039   25.781   4.0084   1.7477   3.5429   1.6210 0.4654219 2.383725 
1 1 1   20   27   24 o   8.1305   1.1598   73.520   17.474   97.975   30.433   61.494   21.342   9.0080   1.7523   7.2530   1.5199 1.754944 2.319641 
1 1 1   20   27   25 o   4.9688   1.2852   25.443   16.031   43.109   27.875   16.713   19.595   5.7719   1.9903   4.1657   1.6264 1.606169 2.570313 
1 1 1   20   27   26 o   9.6967   1.0654  114.708   18.400   96.311   31.027  124.687   22.852   8.6767   1.8448   10.717   1.0662 -2.039912 2.130703 
1 1 1   20   27   27 o   8.8493   0.8313   86.338   14.623   74.772   19.726  100.448   21.788   8.1735   1.2067   9.5252   1.1437 -1.351636 1.662579 
1 1 1   20   27   28 o   4.0178   1.0752   14.588   12.759   1.1288   17.411   30.196   18.750   3.1663   1.3991   4.8693   1.6331 -1.703017 2.150452 
1 1 1   20   28    0 o   16.649   0.7648  299.542   23.466  235.387   39.317  335.040   29.246   15.104   1.3015   18.194   0.8037 -3.090037 1.529691 
1 1 1   20   28    1 o   4.1610   1.0567   14.971   12.145   24.225   14.799  -4.1154   21.253   4.7924   1.4331   3.5297   1.5533 1.262785 2.113427 
1 1 1   20   28    2 o   13.327   0.6409  178.960   16.904  170.720   22.143  190.469   26.171   12.974   0.8533   13.680   0.9565 -0.7054119 1.281854 
1 1 1   20   28    3 o   5.2615   1.0963   26.772   13.500   9.4552   18.332   47.290   19.955   3.9249   1.5605   6.5982   1.5402 -2.673281 2.192533 
1 1 1   20   28    4 o   8.7012   0.8683   77.822   15.083   73.414   20.595   82.921   22.150   8.4380   1.2204   8.9644   1.2355 -0.5263462 1.736559 
1 1 1   20   28    5 o   7.0347   0.9924   51.416   13.990   22.270   18.584   89.546   21.255   4.7377   1.6256   9.3316   1.1389 -4.593916 1.984850 
1 1 1   20   28    6 o   12.140   0.6744  151.184   16.260  158.533   22.088  142.493   24.022   12.480   0.8849   11.799   1.0180 0.6815042 1.348849 
1 1 1   20   28    7 o   8.7508   0.8652   79.900   14.872   83.066   19.546   75.548   22.919   8.9897   1.0872   8.5119   1.3463 0.4778252 1.730461 
1 1 1   20   28    8 o   9.2110   0.8049   87.371   14.713   86.340   19.585   88.707   22.293   9.1655   1.0684   9.2565   1.2042 -0.9102345E-01 1.609816 
1 1 1   20   28    9 o   12.837   0.6179  168.984   15.749  156.363   23.125  179.901   21.507   12.369   0.9348   13.304   0.8083 -0.9344959 1.235759 
1 1 1   20   28   10 o   11.749   0.6410  140.848   15.047  143.909   21.850  138.086   20.753   11.867   0.9206   11.632   0.8921 0.2349510 1.281949 
1 1 1   20   28   11 o   3.9431   1.0365   12.084   11.039   19.880   16.807   6.1703   14.639   4.4714   1.5453   3.4148   1.3817 1.056614 2.072909 
1 1 1   20   28   12 o   9.0493   0.8783   86.160   15.189   65.259   20.722  110.427   22.329   7.7650   1.3851   10.334   1.0804 -2.568630 1.756660 
1 1 1   20   28   13 o   10.250   0.7574  109.001   15.469  111.626   21.155  105.986   22.676   10.400   1.0171   10.099   1.1226 0.3003235 1.514839 
1 1 1   20   28   14 o   3.8458   1.0933   8.3960   12.892   3.7224   17.258   14.296   19.391   3.4823   1.4630   4.2092   1.6249 -0.7268419 2.186529 
1 1 1   20   28   15 o   10.923   0.7346  123.127   15.968  107.205   21.912  141.158   23.319   10.158   1.0786   11.688   0.9976 -1.529851 1.469191 
1 1 1   20   28   16 f   3.7824   1.0760   8.7673   12.532   5.4386   17.490   12.279   17.964   3.5757   1.4852   3.9892   1.5573 -0.4135020 2.152011 
1 1 1   20   28   17 o   8.6774   0.8171   79.310   14.109   88.253   19.995   70.441   19.912   9.1896   1.0879   8.1651   1.2194 1.024502 1.634124 
1 1 1   20   28   18 o   3.8918   1.0510   9.8695   12.416   23.023   17.246  -4.2860   17.891   4.6401   1.5662   3.1435   1.4019 1.496603 2.101995 
1 1 1   20   28   19 o   4.5296   1.1143   21.058   12.817   29.271   17.799   12.213   18.472   5.0893   1.5817   3.9698   1.5702 1.119464 2.228681 
1 1 1   20   28   20 o   3.9131   1.1557   5.6795   13.952  -0.0337   16.592   19.473   25.781   3.1764   1.3858   4.6497   1.8499 -1.473319 2.311409 
1 1 1   20   28   21 o   5.4289   1.2451   29.005   14.605   18.737   17.262   54.868   27.397   4.2583   1.5560   6.5995   1.9442 -2.341183 2.490185 
1 1 1   20   28   22 o   6.8509   1.2176   53.489   15.661   47.178   18.741   68.097   28.512   6.3508   1.4995   7.3511   1.9188 -1.000371 2.435210 
1 1 1   20   28   23 o   8.2884   1.1324   80.126   17.246   83.355   30.195   78.563   21.010   8.1239   1.8934   8.4529   1.2428 -0.3289814 2.264842 
1 1 1   20   28   24 o   4.7075   1.1984   26.002   15.717   4.4390   27.400   36.577   19.188   3.9702   1.7547   5.4448   1.6327 -1.474600 2.396753 
1 1 1   20   28   25 o   4.2368   1.1976   17.762   15.497   6.9828   26.884   23.126   18.965   3.9985   1.7536   4.4750   1.6316 -0.4764953 2.395278 
1 1 1   20   28   26 o   4.0545   1.0763   15.983   12.339   5.7838   16.668   28.349   18.354   3.3419   1.4225   4.7672   1.6157 -1.425338 2.152626 
1 1 1   20   29    0 o   15.542   0.7386  251.352   21.649  236.275   36.752  259.364   26.791   15.110   1.2161   15.973   0.8386 -0.8626299 1.477215 
1 1 1   20   29    1 o   20.604   0.5535  429.687   22.771  396.260   31.429  466.623   33.037   19.758   0.7954   21.451   0.7701 -1.692514 1.107070 
1 1 1   20   29    2 o   9.5990   0.8006   96.208   14.960  101.101   19.394   89.018   23.507   9.9415   0.9754   9.2566   1.2697 0.6848440 1.601130 
1 1 1   20   29    3 o   12.898   0.6832  173.765   17.225  202.285   23.497  140.633   25.325   14.103   0.8330   11.692   1.0830 2.411258 1.366349 
1 1 1   20   29    4 o   6.4591   1.0774   46.236   13.821   55.483   19.178   36.242   19.936   7.1711   1.3873   5.7472   1.6486 1.423939 2.154706 
1 1 1   20   29    5 o   4.7028   0.9803   21.765   12.457   41.741   15.956  -9.4202   19.935   6.2160   1.3240   3.1895   1.4461 3.026531 1.960669 
1 1 1   20   29    6 o   9.2932   0.8039   89.401   14.822   90.404   19.831   88.133   22.311   9.3726   1.0579   9.2138   1.2107 0.1587830 1.607826 
1 1 1   20   29    7 o   12.142   0.6692  150.553   16.227  143.102   22.202  159.099   23.776   11.823   0.9389   12.462   0.9540 -0.6386690 1.338491 
1 1 1   20   29    8 o   20.744   0.5604  438.664   23.184  400.848   32.756  476.621   32.817   19.831   0.8259   21.657   0.7577 -1.825697 1.120770 
1 1 1   20   29    9 o   19.644   0.5629  393.007   22.094  370.439   30.898  416.622   31.607   19.061   0.8105   20.228   0.7813 -1.167046 1.125756 
1 1 1   20   29   10 o   17.522   0.5601  312.253   19.593  338.552   28.432  288.466   27.039   18.228   0.7799   16.816   0.8040 1.412071 1.120108 
1 1 1   20   29   11 o   9.8387   0.7162  100.720   13.958   93.142   20.709  107.028   18.894   9.4713   1.0932   10.206   0.9256 -0.7349672 1.432457 
1 1 1   20   29   12 o   3.8791   0.9423   10.210   10.950 -12.9511   16.664   27.808   14.526   2.7266   1.2672   5.0316   1.3949 -2.305027 1.884563 
1 1 1   20   29   13 o   16.991   0.5799  295.448   19.704  292.897   27.870  297.998   27.861   16.916   0.8238   17.066   0.8163 -0.1502628 1.159723 
1 1 1   20   29   14 o   4.9122   1.1372   25.792   12.895   21.842   17.514   30.470   19.057   4.5861   1.5779   5.2384   1.6380 -0.6523347 2.274366 
1 1 1   20   29   15 f   7.1315   1.0096   56.644   13.825   58.289   18.616   54.620   20.644   7.2960   1.3246   6.9669   1.5239 0.3290615 2.019127 
1 1 1   20   29   16 o   4.4167   1.1148   19.529   12.746   25.467   17.170   12.241   19.024   4.8144   1.5607   4.0191   1.5922 0.7953129 2.229565 
1 1 1   20   29   17 o   3.1710   0.9677  -2.4013   11.731 -13.3001   16.362   9.1298   16.830   2.6548   1.2411   3.6871   1.4851 -1.032339 1.935426 
1 1 1   20   29   18 o   6.3871   1.0223   46.763   12.765   49.908   17.969   43.560   18.136   6.6326   1.3987   6.1416   1.4914 0.4910092 2.044616 
1 1 1   20   29   19 o   7.1397   0.9675   57.608   13.457   48.902   19.246   65.936   18.824   6.4758   1.5133   7.8036   1.2061 -1.327781 1.935096 
1 1 1   20   29   20 o   6.6248   1.1761   54.200   15.046   57.478   18.196   47.113   26.753   7.1377   1.3233   6.1120   1.9447 1.025692 2.352219 
1 1 1   20   29   21 o   9.8431   0.8924  100.171   16.717   86.703   20.242  129.062   29.646   8.9561   1.1301   10.730   1.3815 -1.774118 1.784781 
1 1 1   20   29   22 o   13.213   0.7898  187.495   19.561  182.801   23.782  197.312   34.392   13.145   0.9046   13.280   1.2948 -0.1356010 1.579535 
1 1 1   20   29   23 o   10.875   0.8842  126.344   18.236  152.682   32.257  113.971   22.109   11.523   1.3997   10.228   1.0808 1.294317 1.768418 
1 1 1   20   29   24 o   3.2019   1.0337  -4.5058   14.477 -20.8420   26.480   2.4587   17.290   3.1626   1.5081   3.2411   1.4143 -0.7850385E-01 2.067484 
1 1 1   20   29   25 o   3.1229   1.0295  -8.2628   14.420  -6.0256   26.182  -9.2369   17.277   3.4784   1.6067   2.7675   1.2876 0.7108707 2.058935 
1 1 1   20   30    0 f   17.271   0.6992  308.887   22.712  297.742   39.035  314.591   27.925   16.954   1.1512   17.588   0.7939 -0.6332893 1.398380 
1 1 1   20   30    1 o   5.1522   1.0926   25.475   12.249   15.416   15.369   42.989   20.280   4.0814   1.4717   6.2230   1.6153 -2.141607 2.185232 
1 1 1   20   30    2 o   5.5609   1.1161   32.663   12.695   27.769   16.009   40.955   20.837   5.0572   1.4851   6.0646   1.6665 -1.007443 2.232229 
1 1 1   20   30    3 o   15.293   0.6101  238.328   18.639  226.513   25.615  251.624   27.173   14.892   0.8600   15.694   0.8657 -0.8015757 1.220289 
1 1 1   20   30    4 o   8.7163   0.8797   80.239   15.018   83.906   19.674   75.118   23.249   9.0012   1.0928   8.4314   1.3787 0.5697794 1.759331 
1 1 1   20   30    5 o   8.4895   0.8178   74.651   13.820   71.312   18.513   78.854   20.770   8.2875   1.1169   8.6916   1.1949 -0.4041338 1.635597 
1 1 1   20   30    6 o   18.418   0.5597  345.791   20.613  337.133   28.892  354.768   29.418   18.182   0.7945   18.654   0.7885 -0.4722290 1.119411 
1 1 1   20   30    7 o   10.671   0.7288  121.760   14.952  150.046   20.418   89.055   21.955   12.112   0.8429   9.2303   1.1893 2.882135 1.457690 
1 1 1   20   30    8 o   13.381   0.6415  183.821   16.995  151.544   23.509  219.159   24.599   12.125   0.9694   14.636   0.8403 -2.510571 1.282933 
1 1 1   20   30    9 o   11.081   0.7053  128.572   15.394  148.377   21.318  106.995   22.251   12.022   0.8866   10.140   1.0973 1.882802 1.410689 
1 1 1   20   30   10 f   5.7989   0.9970   38.461   12.731   56.478   17.013   15.535   19.192   7.3435   1.1584   4.2543   1.6230 3.089260 1.994000 
1 1 1   20   30   11 o   16.490   0.5591  277.505   18.392  287.640   27.163  268.925   24.993   16.758   0.8104   16.223   0.7703 0.5358429 1.118117 
1 1 1   20   30   12 o   4.8846   0.9160   21.694   10.832   49.151   16.528   1.0209   14.342   6.7072   1.2788   3.0620   1.3118 3.645109 1.831961 
1 1 1   20   30   13 o   3.9149   0.9952   13.789   10.678   2.3160   16.295   22.421   14.135   3.2981   1.4052   4.5317   1.4097 -1.233574 1.990426 
1 1 1   20   30   14 o   11.422   0.6757  136.170   15.372  147.853   21.546  124.057   21.939   11.947   0.9017   10.897   1.0066 1.049933 1.351463 
1 1 1   20   30   15 o   5.6162   1.1110   35.952   13.345   24.985   18.390   48.151   19.395   4.7616   1.6173   6.4709   1.5238 -1.709302 2.222060 
1 1 1   20   30   16 o   2.7512   0.8956 -17.3692   11.970 -34.2532   16.180   3.0427   17.790   2.0952   1.0372   3.4073   1.4604 -1.312082 1.791219 
1 1 1   20   30   17 o   6.5048   0.9960   48.574   13.344   24.619   18.496   74.577   19.270   4.6874   1.6210   8.3221   1.1577 -3.634726 1.991963 
1 1 1   20   30   18 o   6.7474   0.9858   52.269   12.861   56.082   18.014   48.306   18.366   7.0436   1.3275   6.4512   1.4578 0.5923810 1.971642 
1 1 1   20   30   19 o   4.3014   1.0494   18.159   12.051   3.9346   16.952   32.689   17.134   3.3539   1.4312   5.2488   1.5350 -1.894849 2.098729 
1 1 1   20   30   20 o   5.5493   0.9991   22.314   13.981  -7.9051   17.261   79.967   23.842   2.8650   1.3165   8.2337   1.5032 -5.368706 1.998211 
1 1 1   20   30   21 o   7.0883   1.1298   56.491   15.236   41.657   18.755   85.282   26.127   5.8173   1.5738   8.3593   1.6213 -2.541999 2.259537 
1 1 1   20   30   22 o   8.5716   1.0156   83.532   16.167   76.898   19.796   96.817   28.014   8.2991   1.1927   8.8441   1.6443 -0.5449982 2.031283 
1 1 1   20   30   23 o   4.3491   1.1657   12.033   14.503   45.493   25.332  -4.2824   17.689   5.7220   1.8977   2.9762   1.3543 2.745801 2.331442 
1 1 1   20   31    0 o   5.5039   1.2419   30.751   14.974   44.642   25.420   23.369   18.530   6.2572   1.8798   4.7506   1.6233 1.506606 2.483735 
1 1 1   20   31    1 o   6.3391   1.0253   42.837   12.496   36.419   15.900   53.203   20.208   5.7482   1.3968   6.9299   1.5014 -1.181668 2.050674 
1 1 1   20   31    2 o   9.1991   0.7609   86.293   13.876   75.111   18.267  101.549   21.337   8.5076   1.0736   9.8905   1.0786 -1.382930 1.521836 
1 1 1   20   31    3 o   7.4814   0.9534   60.411   13.852   62.359   18.704   58.046   20.613   7.7105   1.2129   7.2524   1.4714 0.4581399 1.906881 
1 1 1   20   31    4 o   14.421   0.6126  213.159   17.653  200.867   24.693  226.009   25.246   13.989   0.8826   14.853   0.8499 -0.8636074 1.225249 
1 1 1   20   31    5 o   14.951   0.6008  228.510   17.938  217.136   24.577  241.478   26.241   14.556   0.8442   15.346   0.8550 -0.7894754 1.201535 
1 1 1   20   31    6 o   11.179   0.6717  128.820   15.002  125.028   20.658  133.053   21.824   11.010   0.9382   11.349   0.9615 -0.3390980 1.343381 
1 1 1   20   31    7 o   17.295   0.5663  306.142   19.586  300.022   27.497  312.444   27.904   17.118   0.8032   17.472   0.7986 -0.3531094 1.132589 
1 1 1   20   31    8 f   12.873   0.6238  170.699   16.058  168.149   22.793  173.212   22.626   12.774   0.8922   12.973   0.8720 -0.1994762 1.247567 
1 1 1   20   31    9 o   8.7983   0.7766   81.484   13.601   87.037   18.840   75.442   19.654   9.1366   1.0310   8.4599   1.1616 0.6767578 1.553167 
1 1 1   20   31   10 o   2.9910   0.9369  -6.0810   11.421 -15.3134   15.512   4.8475   16.877   2.5101   1.1843   3.4720   1.4520 -0.9619014 1.873731 
1 1 1   20   31   11 o   12.264   0.6443  155.964   15.773  143.742   22.076  168.709   22.543   11.760   0.9386   12.769   0.8827 -1.008428 1.288502 
1 1 1   20   31   12 o   8.2664   0.7538   71.970   12.373   73.217   18.695   70.999   16.505   8.3052   1.1255   8.2276   1.0030 0.7759285E-01 1.507580 
1 1 1   20   31   13 o   3.0424   0.9101  -2.2343   9.9698   12.278   15.681 -12.0809   12.917   3.7759   1.4602   2.3090   1.0868 1.466981 1.820266 
1 1 1   20   31   14 o   5.3639   1.0242   32.630   11.221   39.795   17.139   27.253   14.846   5.8546   1.4667   4.8732   1.4299 0.9813213 2.048407 
1 1 1   20   31   15 o   2.9822   0.9295  -4.5402   11.311 -15.4920   15.909   6.6526   16.083   2.5147   1.1904   3.4496   1.4279 -0.9349647 1.859002 
1 1 1   20   31   16 o   8.9555   0.7986   86.457   14.296   86.872   19.925   86.016   20.522   8.9897   1.1082   8.9213   1.1502 0.6840801E-01 1.597206 
1 1 1   20   31   17 f   9.7998   0.7569  103.104   14.825   98.533   20.521  108.092   21.439   9.5721   1.0719   10.028   1.0690 -0.4554806 1.513873 
1 1 1   20   31   18 o   4.6804   1.0517   25.119   12.394   39.251   16.767   8.0982   18.401   5.7368   1.4582   3.6240   1.5159 2.112761 2.103426 
1 1 1   20   31   19 o   6.0690   1.1485   43.592   14.157   32.935   18.102   60.374   22.716   5.1718   1.5930   6.9661   1.6549 -1.794224 2.297097 
1 1 1   20   31   20 o   3.7266   1.0918   10.439   13.020   9.4637   16.569   12.012   21.051   3.5479   1.4569   3.9054   1.6264 -0.3575697 2.183543 
1 1 1   20   31   21 o   3.4124   1.0457   4.1899   12.719   0.7575   15.959   10.166   21.058   3.0455   1.3429   3.7792   1.6034 -0.7337356 2.091483 
1 1 1   20   32    0 o   13.934   0.7719  207.878   19.910  188.083   34.511  217.753   24.375   13.301   1.2973   14.566   0.8367 -1.265445 1.543716 
1 1 1   20   32    1 o   6.8342   0.9416   50.919   12.342   48.197   16.474   54.403   18.633   6.6410   1.2868   7.0274   1.3750 -0.3864017 1.883164 
1 1 1   20   32    2 o   3.1181   0.9518   0.4594   10.754   3.1343   13.804  -3.6710   17.153   3.1271   1.3108   3.1091   1.3805 0.1805353E-01 1.903689 
1 1 1   20   32    3 o   5.0723   1.0809   28.808   12.383   37.598   16.729   18.155   18.416   5.7892   1.4484   4.3554   1.6048 1.433840 2.161748 
1 1 1   20   32    4 o   9.4935   0.7692   94.766   14.359   74.313   19.947  116.762   20.686   8.3836   1.1896   10.603   0.9754 -2.219694 1.538419 
1 1 1   20   32    5 o   3.0568   0.9629  -6.1662   11.982 -13.3883   15.926   3.2537   18.188   2.6163   1.2235   3.4973   1.4872 -0.8809218 1.925807 
1 1 1   20   32    6 o   13.694   0.6095  194.366   16.614  210.264   23.142  177.458   23.867   14.300   0.8092   13.089   0.9117 1.211181 1.219015 
1 1 1   20   32    7 o   20.477   0.5421  430.389   22.187  432.222   32.017  428.696   30.775   20.510   0.7805   20.445   0.7526 0.6458282E-01 1.084285 
1 1 1   20   32    8 o   4.2808   1.0338   17.665   11.724   30.489   16.138   3.3334   17.061   5.1734   1.4831   3.3881   1.4406 1.785234 2.067549 
1 1 1   20   32    9 o   21.605   0.5443  481.844   23.477  466.596   33.885  495.922   32.558   21.253   0.7972   21.958   0.7414 -0.7051735 1.088644 
1 1 1   20   32   10 f   14.292   0.5911  212.127   16.895  214.334   24.098  209.994   23.693   14.363   0.8389   14.221   0.8330 0.1424627 1.182233 
1 1 1   20   32   11 o   8.4693   0.7946   76.893   13.448   73.079   18.898   80.805   19.140   8.2451   1.1460   8.6934   1.1008 -0.4483662 1.589102 
1 1 1   20   32   12 o   5.3568   1.0611   33.206   12.397   20.671   17.363   46.241   17.706   4.3847   1.5661   6.3289   1.4322 -1.944125 2.122229 
1 1 1   20   32   13 o   3.4307   0.9430   8.5657   9.9285  -2.1959   15.402   16.217   12.987   2.9487   1.3088   3.9126   1.3580 -0.9639518 1.886005 
1 1 1   20   32   14 o   5.0122   1.0293   29.789   10.967   25.690   17.151   32.623   14.263   4.7090   1.5615   5.3154   1.3416 -0.6064372 2.058696 
1 1 1   20   32   15 o   3.4940   0.9809   9.9399   10.157   8.6688   15.818   10.832   13.249   3.5041   1.4294   3.4838   1.3437 0.2022982E-01 1.961791 
1 1 1   20   32   16 o   7.4064   0.8790   61.787   12.742   59.612   18.076   63.935   17.966   7.2037   1.3025   7.6092   1.1805 -0.4054708 1.757917 
1 1 1   20   32   17 o   3.8381   1.0617   14.041   11.849   15.788   16.031   11.939   17.591   3.9206   1.4863   3.7557   1.5164 0.1648748 2.123328 
1 1 1   20   32   18 o   9.3485   0.7733   96.063   14.443   91.655   19.878  100.994   21.021   9.1253   1.0892   9.5718   1.0981 -0.4464684 1.546614 
1 1 1   20   32   19 o   5.8243   1.2195   44.988   14.737   45.573   17.673   43.654   26.696   6.0787   1.4698   5.5698   1.9462 0.5089221 2.438905 
1 1 1   20   33    0 o   4.6662   1.0438   25.397   12.577  -4.4414   24.159   36.490   14.730   3.6186   1.6203   5.7138   1.3162 -2.095204 2.087528 
1 1 1   20   33    1 o   3.8091   1.0200   11.705   10.677   6.5871   13.922   19.015   16.639   3.3170   1.3456   4.3012   1.5334 -0.9841504 2.040091 
1 1 1   20   33    2 o   11.577   0.7412  138.075   16.399  130.762   20.185  152.278   28.128   11.214   0.9000   11.939   1.1779 -0.7255011 1.482394 
1 1 1   20   33    3 o   4.4949   1.1472   16.495   12.632   8.4404   15.093   35.333   23.081   3.5076   1.4087   5.4822   1.8111 -1.974590 2.294468 
1 1 1   20   33    4 o   5.4342   1.1533   36.323   14.099   44.058   17.295   20.999   24.343   6.2064   1.4236   4.6619   1.8148 1.544544 2.306525 
1 1 1   20   33    5 o   5.4380   1.0725   34.443   12.388   25.663   17.572   43.119   17.467   4.7607   1.5806   6.1153   1.4501 -1.354541 2.145051 
1 1 1   20   33    6 o   6.6197   0.9779   50.011   12.465   50.934   16.735   48.862   18.682   6.7410   1.2883   6.4984   1.4716 0.2425580 1.955824 
1 1 1   20   33    7 o   11.014   0.6697  127.307   14.713  115.092   20.380  140.604   21.264   10.447   0.9754   11.581   0.9181 -1.134168 1.339500 
1 1 1   20   33    8 o   13.939   0.5892  201.936   16.400  218.352   23.597  186.599   22.809   14.499   0.8138   13.379   0.8524 1.119836 1.178498 
1 1 1   20   33    9 o   13.648   0.5971  193.951   16.284  205.754   23.504  183.055   22.583   14.052   0.8363   13.244   0.8526 0.8082600 1.194261 
1 1 1   20   33   10 o   14.536   0.5867  220.709   17.025  210.862   24.430  230.008   23.740   14.197   0.8604   14.874   0.7981 -0.6764021 1.173497 
1 1 1   20   33   11 o   7.1844   0.9030   58.247   12.518   70.029   17.762   46.618   17.646   8.0524   1.1029   6.3164   1.4301 1.735966 1.805977 
1 1 1   20   33   12 o   4.3116   1.0760   20.357   11.735   14.726   16.304   26.411   16.905   3.8951   1.4935   4.7281   1.5494 -0.8329804 2.152059 
1 1 1   20   33   13 o   2.9167   0.9203  -2.1527   10.910  -1.6060   15.029  -2.7615   15.861   2.9050   1.2909   2.9285   1.3120 -0.2348781E-01 1.840620 
1 1 1   20   33   14 o   6.7610   0.9031   52.319   11.657   54.549   17.881   50.670   15.372   6.8335   1.3562   6.6885   1.1929 0.1450086 1.806192 
1 1 1   20   33   15 o   3.7141   0.9012   11.767   10.233 -12.2077   16.216   27.632   13.191   2.5984   1.2213   4.8298   1.3254 -2.231408 1.802315 
1 1 1   20   33   16 o   6.5825   0.9057   50.831   11.435   47.184   17.837   53.375   14.899   6.2066   1.4612   6.9584   1.0706 -0.7517982 1.811425 
1 1 1   20   34    0 f   3.9048   1.0997   11.771   11.687   15.692   22.759   10.366   13.620   4.2991   1.7286   3.5105   1.3600 0.7885976 2.199493 
1 1 1   20   34    1 o   11.611   0.7533  135.827   15.817  163.252   30.578  125.808   18.482   12.230   1.2501   10.991   0.8407 1.238714 1.506512 
1 1 1   20   34    2 o   5.9458   0.9876   41.140   11.552   45.167   15.604   36.256   17.185   6.3341   1.2759   5.5576   1.5078 0.7765203 1.975160 
1 1 1   20   34    3 o   3.4578   0.9527   5.2794   10.500  -7.8310   14.377   20.269   15.373   2.6163   1.2020   4.2992   1.4783 -1.682892 1.905306 
1 1 1   20   34    4 o   3.5260   0.9770   7.0783   11.008  -6.2447   15.873   19.422   15.279   2.8239   1.2842   4.2282   1.4727 -1.404298 1.953971 
1 1 1   20   34    5 o   8.2005   0.8093   73.186   13.169   65.388   18.995   80.402   18.273   7.7299   1.2287   8.6710   1.0537 -0.9410815 1.618631 
1 1 1   20   34    6 o   5.2861   0.9187   29.311   11.751   4.5761   16.122   57.340   17.163   3.3209   1.4056   7.2514   1.1834 -3.930486 1.837449 
1 1 1   20   34    7 o   9.0504   0.7385   88.075   13.339   91.231   18.538   84.686   19.209   9.2430   1.0028   8.8578   1.0843 0.3851748 1.476935 
1 1 1   20   34    8 o   6.9286   0.9470   54.974   12.623   49.067   17.157   61.944   18.638   6.4996   1.3634   7.3577   1.3148 -0.8581114 1.894055 
1 1 1   20   34    9 f   4.0707   0.9258   12.241   10.957 -10.8933   15.255   36.895   15.748   2.5657   1.1991   5.5756   1.4110 -3.009951 1.851671 
1 1 1   20   34   10 o   2.1116   0.7290 -25.0105   10.105 -35.0967   14.022 -14.1136   14.574   1.8349   0.9175   2.3882   1.1331 -0.5533276 1.457960 
1 1 1   20   34   11 o   2.9604   0.9240  -0.4735   10.744   1.7916   14.959  -2.8864   15.440   3.0461   1.3225   2.8746   1.2907 0.1715062 1.847948 
1 1 1   20   34   12 o   3.0332   0.9276   0.4241   10.678  -7.8731   14.940   9.0870   15.266   2.6220   1.2120   3.4444   1.4046 -0.8224652 1.855203 
1 1 1   20   34   13 o   5.2890   1.0640   34.791   11.962   41.910   17.106   27.980   16.733   5.8327   1.4676   4.7454   1.5409 1.087202 2.127927 
1 1 1   20   34   14 o   3.5970   1.0314   11.202   11.575   9.8915   16.767   12.396   16.000   3.5444   1.4617   3.6495   1.4557 -0.1050868 2.062892 
1 1 1   20   35    0 o   3.9268   1.0868   9.5202   11.184   28.134   22.337   3.2926   12.920   4.8780   1.7719   2.9755   1.2588 1.902476 2.173513 
1 1 1   20   35    1 o   3.4242   1.0342   5.2243   10.924   7.5130   22.606   4.5271   12.478   3.8403   1.6461   3.0080   1.2524 0.8322995 2.068388 
1 1 1   20   35    2 o   8.9473   0.6774   85.346   12.003   85.855   18.279   84.960   15.915   8.9311   1.0233   8.9634   0.8878 -0.3233910E-01 1.354739 
1 1 1   20   35    3 o   12.026   0.6226  152.579   14.952  159.923   21.899  146.166   20.463   12.289   0.8910   11.764   0.8698 0.5249901 1.245153 
1 1 1   20   35    4 o   4.0256   0.9204   12.834   11.486 -18.9886   17.786   35.601   15.044   2.5618   1.2255   5.4894   1.3736 -2.927570 1.840874 
1 1 1   20   35    5 o   4.4803   1.0840   23.688   12.029   16.086   18.650   29.104   15.742   4.0435   1.5845   4.9172   1.4798 -0.8736877 2.167987 
1 1 1   20   35    6 o   8.0814   0.8457   72.471   13.511   73.816   20.751   71.480   17.802   8.0846   1.2833   8.0782   1.1019 0.6463051E-02 1.691481 
1 1 1   20   35    7 o   3.5185   1.0350   7.0207   12.071   14.963   18.443   1.0697   15.965   3.9502   1.5669   3.0869   1.3527 0.8632967 2.069958 
1 1 1   20   35    8 o   7.2790   0.9963   63.540   13.958   56.590   21.291   68.778   18.483   6.7160   1.6067   7.8419   1.1785 -1.125967 1.992548 
1 1 1   20   35    9 o   6.5760   0.9590   52.968   12.724   79.526   18.069   26.848   17.920   8.4987   1.0631   4.6532   1.5963 3.845487 1.917905 
1 1 1   20   35   10 o   5.0785   1.0917   32.388   12.043   34.955   17.824   30.232   16.335   5.2399   1.5741   4.9172   1.5131 0.3227530 2.183366 
1 1 1   20   36    0 o   6.6883   1.0896   59.361   13.517   43.579   26.049   65.177   15.813   5.6407   1.9247   7.7359   1.0220 -2.095235 2.179263 
1 1 1   20   36    1 o   3.8839   1.0637   15.592   11.009   8.9320   23.151   17.538   12.515   3.8447   1.6572   3.9231   1.3341 -0.7837057E-01 2.127472 
1 1 1   20   36    2 o   8.2415   0.7391   76.813   11.662   61.843   17.951   87.744   15.340   7.3976   1.2133   9.0855   0.8442 -1.687907 1.478115 
1 1 1   20   36    3 o   6.7497   0.8872   54.641   11.266   42.703   17.514   63.069   14.715   5.8706   1.4893   7.6287   0.9645 -1.758016 1.774335 
1 1 1   20   36    4 o   6.3274   1.0247   47.710   12.514   57.264   19.873   41.433   16.108   6.8128   1.4992   5.8419   1.3974 0.9709039 2.049472 
1 1 1   20   36    5 o   7.0400   0.9799   59.097   13.121   58.314   21.219   59.582   16.696   6.7886   1.5907   7.2914   1.1449 -0.5028710 1.959856 
1 1 1   21    0    0 o   13.250   0.8621  179.485   22.342  164.730   30.475  196.629   32.851   12.646   1.2317   13.855   1.2066 -0.000000 0.000000 
1 1 1   21    0    1 o   45.311   0.9119  2063.04   82.444  2084.49  115.069  2040.43  118.180   45.557   1.2651   45.064   1.3138 -0.000000 0.000000 
1 1 1   21    0    2 o   4.8068   1.3889   29.460   17.030   55.472   23.842   2.3658   24.333   6.6613   2.0465   2.9523   1.8784 -0.000000 0.000000 
1 1 1   21    0    3 o   32.488   0.8045  1062.22   52.063  1091.78   72.551  1030.84   74.755   32.961   1.1034   32.014   1.1711 -0.000000 0.000000 
1 1 1   21    0    4 o   40.818   0.8747  1672.35   71.131  1537.55   98.939  1816.57  102.336   39.108   1.2680   42.529   1.2053 -0.000000 0.000000 
1 1 1   21    0    5 o   30.865   0.8031  958.955   49.369  974.525   68.593  942.219   71.113   31.131   1.1048   30.599   1.1659 -0.000000 0.000000 
1 1 1   21    0    6 o   44.905   0.9178  2025.63   82.232  1937.88  114.697  2118.44  117.958   43.900   1.3090   45.909   1.2870 -0.000000 0.000000 
1 1 1   21    0    7 o   30.520   0.8004  936.893   48.676  919.358   67.525  955.862   70.232   30.224   1.1206   30.816   1.1431 -0.000000 0.000000 
1 1 1   21    0    8 o   15.598   0.8524  248.433   26.144  250.176   35.703  246.419   38.388   15.671   1.1535   15.524   1.2553 -0.000000 0.000000 
1 1 1   21    0    9 o   68.828   1.2115  4775.33  166.502  4832.71  234.058  4716.53  236.907   69.254   1.6921   68.402   1.7343 -0.000000 0.000000 
1 1 1   21    0   10 o   10.508   1.1495  120.982   21.553  139.315   29.457   99.858   31.620   11.563   1.3180   9.4537   1.8837 -0.000000 0.000000 
1 1 1   21    0   11 o   32.130   0.8116  1039.38   51.959  1036.53   72.037  1042.46   75.016   32.088   1.1256   32.171   1.1694 -0.000000 0.000000 
1 1 1   21    0   12 f   3.1431   1.2960   4.1735   16.229   24.425   21.314 -23.7673   25.035   4.0607   2.0761   2.2254   1.5519 -0.000000 0.000000 
1 1 1   21    0   13 o   5.7397   1.5747   46.393   18.892   61.811   25.913   28.899   27.603   7.0463   2.1107   4.4331   2.3374 -0.000000 0.000000 
1 1 1   21    0   14 o   4.2374   1.5759   26.034   18.096   32.409   25.101   19.135   26.113   4.6589   2.2778   3.8160   2.1783 -0.000000 0.000000 
1 1 1   21    0   15 o   7.3424   1.4003   70.667   19.733  107.687   27.645   32.212   28.176   10.039   1.4690   4.6462   2.3844 -0.000000 0.000000 
1 1 1   21    0   16 o   23.842   0.7987  575.550   37.819  594.946   52.542  554.697   54.480   24.272   1.0873   23.413   1.1701 -0.000000 0.000000 
1 1 1   21    0   17 o   34.915   0.8420  1230.34   58.584  1280.08   82.344  1179.35   83.366   35.641   1.1580   34.190   1.2227 -0.000000 0.000000 
1 1 1   21    0   18 o   5.7449   1.6540   46.799   18.783   50.673   26.249   42.735   26.890   6.0799   2.3013   5.4100   2.3763 -0.000000 0.000000 
1 1 1   21    0   19 o   17.185   0.8471  301.999   28.701  312.051   39.561  290.827   41.704   17.508   1.1409   16.862   1.2525 -0.000000 0.000000 
1 1 1   21    0   20 o   3.3343   1.4306   10.085   18.022   16.063   24.249   2.7087   26.937   3.5772   2.0743   3.0915   1.9707 -0.000000 0.000000 
1 1 1   21    0   21 o   37.975   0.8680  1456.45   65.737  1398.00   92.370  1516.42   93.575   37.196   1.2448   38.755   1.2099 -0.000000 0.000000 
1 1 1   21    0   22 o   18.514   0.8241  350.221   30.121  377.743   42.207  321.656   43.000   19.283   1.1026   17.744   1.2251 -0.000000 0.000000 
1 1 1   21    0   23 o   14.116   0.9247  207.233   25.093  167.676   35.084  248.659   35.903   12.647   1.4347   15.585   1.1669 -0.000000 0.000000 
1 1 1   21    0   24 o   8.3268   1.4346   82.285   20.666   91.276   28.894   72.867   29.571   8.9973   1.8116   7.6562   2.2249 -0.000000 0.000000 
1 1 1   21    0   25 o   23.203   0.8017  546.113   36.960  514.161   51.864  579.083   52.684   22.502   1.1595   23.905   1.1073 -0.000000 0.000000 
1 1 1   21    0   26 o   16.231   1.2141  270.073   38.907  270.073   38.907   0.0000   0.0000   16.231   1.2141   16.231   1.2141 -0.000000 0.000000 
1 1 1   21    0   27 o   17.380   1.1893  308.995   40.895  308.995   40.895   0.0000   0.0000   17.380   1.1893   17.380   1.1893 -0.000000 0.000000 
1 1 1   21    0   28 o   13.294   1.3498  184.215   35.041  184.215   35.041   0.0000   0.0000   13.294   1.3498   13.294   1.3498 -0.000000 0.000000 
1 1 1   21    0   29 o   14.042   1.3359  205.048   36.738   0.0000   0.0000  205.048   36.738   14.042   1.3359   14.042   1.3359 -0.000000 0.000000 
1 1 1   21    0   30 o   28.548   1.1625  827.874   66.123   0.0000   0.0000  827.874   66.123   28.548   1.1625   28.548   1.1625 -0.000000 0.000000 
1 1 1   21    0   31 o   2.8877   1.8757  -0.5307   25.922   0.0000   0.0000  -0.5307   25.922   2.8877   1.8757   2.8877   1.8757 -0.000000 0.000000 
1 1 1   21    0   32 o   8.0964   1.5150   80.179   21.195   80.297   29.993   80.062   29.956   8.1038   2.1419   8.0890   2.1431 -0.000000 0.000000 
1 1 1   21    0   33 o   12.073   1.0327  155.574   23.950  158.933   33.711  152.151   34.031   12.225   1.4299   11.921   1.4904 -0.000000 0.000000 
1 1 1   21    0   34 o   2.5468   1.2089  -8.5380   17.430 -13.8328   24.699  -3.2856   24.600   2.3967   1.6384   2.6969   1.7780 -0.000000 0.000000 
1 1 1   21    0   35 o   9.1949   1.3017   97.539   21.230  100.664   30.312   94.530   29.744   9.3716   1.8124   9.0182   1.8690 -0.000000 0.000000 
1 1 1   21    0   36 o   6.5183   1.6471   59.792   20.313   46.289   28.251   74.244   29.228   5.4456   2.4365   7.5910   2.2170 -0.000000 0.000000 
1 1 1   21    0   37 o   2.7824   1.2666  -0.0305   16.806 -12.1927   24.210   11.281   23.348   2.3849   1.6282   3.1798   1.9406 -0.000000 0.000000 
1 1 1   21    0   38 o   6.3222   1.5159   58.882   19.400   34.798   28.651   79.272   26.363   4.5477   2.3859   8.0966   1.8708 -0.000000 0.000000 
1 1 1   21    0   39 o   20.019   0.8198  420.095   32.541  400.159   45.913  440.217   46.127   19.516   1.1863   20.522   1.1317 -0.000000 0.000000 
1 1 1   21    0   40 o   2.3046   1.1121 -12.3027   16.273  -0.6083   22.520 -25.0803   23.540   2.5878   1.7044   2.0214   1.4290 -0.000000 0.000000 
1 1 1   21    0   41 o   1.8836   0.9533 -30.4325   16.250 -23.4741   20.384 -42.5650   26.916   1.8442   1.3087   1.9230   1.3866 -0.000000 0.000000 
1 1 1   21    0   42 o   3.3825   1.4071   15.973   18.265   30.106   23.177  -7.1910   29.672   4.0872   2.1454   2.6779   1.8211 -0.000000 0.000000 
1 1 1   21    1    0 o   11.121   0.6487  125.287   14.261  143.542   19.844  105.789   20.508   11.970   0.8289   10.272   0.9982 1.698072 1.297490 
1 1 1   21    1    1 o   22.487   0.5304  506.425   23.853  512.647   33.696  500.174   33.772   22.626   0.7446   22.348   0.7556 0.2774048 1.060848 
1 1 1   21    1    2 f   83.163   0.9825  6951.37  163.370  6773.55  230.956  7129.46  231.124   82.093   1.4067   84.232   1.3719 -2.139557 1.964931 
1 1 1   21    1    3 o   39.273   0.6062  1545.55   47.605  1580.37   67.305  1510.69   67.343   39.717   0.8473   38.829   0.8672 0.8871880 1.212402 
1 1 1   21    1    4 o   18.487   0.5552  342.227   20.518  357.585   29.295  327.437   28.748   18.894   0.7752   18.080   0.7950 0.8148155 1.110423 
1 1 1   21    1    5 o   15.376   0.5867  237.370   18.006  222.065   25.646  252.252   25.288   14.885   0.8614   15.867   0.7969 -0.9820385 1.173475 
1 1 1   21    1    6 o   22.988   0.5421  529.516   24.920  528.935   35.545  530.078   34.947   22.975   0.7735   23.001   0.7597 -0.2562714E-01 1.084206 
1 1 1   21    1    7 o   8.7903   0.8117   78.093   14.149   89.658   19.997   66.498   20.023   9.4490   1.0582   8.1316   1.2312 1.317403 1.623416 
1 1 1   21    1    8 o   52.764   0.7103  2795.07   74.957  2784.38  105.949  2805.78  106.062   52.663   1.0059   52.865   1.0031 -0.2026062 1.420615 
1 1 1   21    1    9 o   9.3247   0.7689   87.436   14.327   83.383   20.306   91.453   20.216   9.1082   1.1147   9.5411   1.0594 -0.4329472 1.537861 
1 1 1   21    1   10 o   13.357   0.6266  179.066   16.734  174.202   23.655  183.940   23.676   13.175   0.8977   13.540   0.8743 -0.3644762 1.253130 
1 1 1   21    1   11 f   33.852   0.5818  1149.83   39.382  1181.01   55.739  1118.75   55.651   34.311   0.8122   33.392   0.8333 0.9193306 1.163675 
1 1 1   21    1   12 o   27.863   0.5583  778.974   31.112  789.243   44.020  768.727   43.977   28.047   0.7848   27.679   0.7944 0.3680611 1.116653 
1 1 1   21    1   13 o   39.803   0.6195  1591.56   49.311  1622.28   69.636  1560.66   69.836   40.190   0.8663   39.415   0.8859 0.7745781 1.239093 
1 1 1   21    1   14 o   13.060   0.6433  171.314   16.792  180.266   24.073  162.829   23.435   13.393   0.8987   12.727   0.9207 0.6657572 1.286624 
1 1 1   21    1   15 o   19.498   0.5620  381.826   21.912  375.792   30.994  387.855   30.983   19.344   0.8011   19.653   0.7883 -0.3093681 1.123903 
1 1 1   21    1   16 o   13.635   0.6314  186.796   17.192  173.142   24.014  201.155   24.626   13.122   0.9150   14.148   0.8703 -1.025467 1.262795 
1 1 1   21    1   17 o   3.7878   1.0401   5.7926   12.153  -6.8390   17.138   18.569   17.236   3.0732   1.3712   4.5025   1.5643 -1.429294 2.080254 
1 1 1   21    1   18 o   18.381   0.5697  339.700   20.935  327.997   29.625  351.373   29.587   18.063   0.8201   18.699   0.7911 -0.6359921 1.139483 
1 1 1   21    1   19 o   8.6321   0.8274   75.775   14.161   87.169   20.040   64.412   20.014   9.2911   1.0785   7.9731   1.2551 1.318022 1.654811 
1 1 1   21    1   20 o   9.4413   0.7784   89.908   14.692   93.702   21.076   86.323   20.491   9.6354   1.0937   9.2471   1.1080 0.3883038 1.556817 
1 1 1   21    1   21 o   12.837   0.6465  166.121   16.589  172.733   23.481  159.533   23.439   13.094   0.8966   12.580   0.9316 0.5139408 1.293000 
1 1 1   21    1   22 o   15.341   0.6014  237.238   18.431  250.204   26.085  224.310   26.047   15.763   0.8274   14.919   0.8729 0.8437710 1.202726 
1 1 1   21    1   23 o   6.4904   1.0530   44.775   13.379   44.970   18.939   44.581   18.901   6.5047   1.4881   6.4760   1.4903 0.2872515E-01 2.106009 
1 1 1   21    1   24 o   4.1829   1.1195   12.725   13.028   18.139   18.361   7.2353   18.490   4.5096   1.6105   3.8563   1.5555 0.6532962 2.238998 
1 1 1   21    1   25 o   14.289   0.7649  207.799   20.609  209.668   25.318  204.129   35.479   14.417   0.8781   14.162   1.2527 0.2552719 1.529747 
1 1 1   21    1   26 o   11.657   0.9819  139.303   22.783  155.467   32.341  123.378   32.101   12.345   1.3099   10.970   1.4631 1.374375 1.963843 
1 1 1   21    1   27 o   4.0186   1.2145  -0.3060   17.543  -8.3484   25.115   7.3571   24.515   3.7326   1.6631   4.3045   1.7704 -0.5718975 2.429051 
1 1 1   21    1   28 o   15.912   0.8619  258.420   27.403  246.433   38.807  270.341   38.700   15.536   1.2490   16.288   1.1880 -0.7521496 1.723739 
1 1 1   21    1   29 o   15.776   0.8994  254.580   28.276  285.306   40.875  226.385   39.156   16.701   1.2237   14.850   1.3184 1.850807 1.798784 
1 1 1   21    1   30 o   12.277   1.0298  158.090   24.851  128.921   35.799  185.222   34.526   11.123   1.6092   13.431   1.2853 -2.307750 2.059528 
1 1 1   21    1   31 o   5.0426   1.3777   19.592   19.742   22.243   26.880   16.486   29.089   5.1252   1.9288   4.9599   1.9676 0.1653175 2.755364 
1 1 1   21    1   32 o   11.498   0.9147  143.454   19.159  155.597   23.429  118.942   33.288   12.358   0.9479   10.637   1.5646 1.720950 1.829370 
1 1 1   21    1   33 o   11.775   0.7031  142.382   16.486  157.028   23.284  127.661   23.344   12.399   0.9390   11.151   1.0467 1.247681 1.406121 
1 1 1   21    1   34 o   17.106   0.5962  298.241   20.393  303.487   28.837  292.993   28.843   17.259   0.8354   16.952   0.8507 0.3068142 1.192318 
1 1 1   21    1   35 o   2.4196   0.8234 -26.1836   12.023 -14.0275   16.569 -39.7014   17.472   2.6849   1.2531   2.1544   1.0685 0.5305307 1.646749 
1 1 1   21    1   36 o   10.017   0.7670  104.520   15.352  101.723   22.002  107.172   21.431   9.8760   1.1139   10.159   1.0548 -0.2827034 1.534081 
1 1 1   21    1   37 o   14.470   0.6214  215.754   17.975  206.427   25.206  225.405   25.640   14.146   0.8909   14.794   0.8665 -0.6481810 1.242820 
1 1 1   21    1   38 o   4.6536   1.0901   22.842   12.437   33.612   17.599   12.099   17.578   5.4083   1.5483   3.8989   1.5350 1.509387 2.180223 
1 1 1   21    1   39 o   13.546   0.6322  191.916   17.085  174.673   23.910  209.904   24.421   12.903   0.9265   14.190   0.8605 -1.287293 1.264494 
1 1 1   21    1   40 o   3.9596   1.0537   13.358   11.990   2.7677   16.638   24.800   17.294   3.2726   1.4077   4.6465   1.5684 -1.373981 2.107496 
1 1 1   21    1   41 o   4.5173   1.1078   22.212   13.241   7.9944   18.810   36.177   18.642   3.6273   1.5258   5.4072   1.6065 -1.779970 2.215619 
1 1 1   21    1   42 o   3.6775   1.0039   6.2607   12.540   28.030   17.461 -16.9275   18.021   4.7452   1.5757   2.6098   1.2444 2.135342 2.007775 
1 1 1   21    2    0 o   15.427   0.5608  238.473   17.295  243.664   24.298  233.142   24.625   15.598   0.7789   15.256   0.8070 0.3413744 1.121590 
1 1 1   21    2    1 o   24.919   0.5297  621.929   26.393  628.773   37.113  614.926   37.542   25.058   0.7406   24.779   0.7575 0.2782516 1.059367 
1 1 1   21    2    2 o   26.663   0.5382  711.921   28.697  700.851   40.389  723.208   40.782   26.454   0.7634   26.873   0.7588 -0.4188576 1.076361 
1 1 1   21    2    3 o   24.996   0.5422  625.815   27.102  638.281   38.325  613.344   38.331   25.245   0.7591   24.746   0.7745 0.4988117 1.084435 
1 1 1   21    2    4 o   67.037   0.8325  4511.38  111.609  4464.61  157.787  4558.21  157.891   66.688   1.1830   67.386   1.1715 -0.6979599 1.664956 
1 1 1   21    2    5 o   17.625   0.5663  311.290   19.959  315.959   28.176  306.588   28.276   17.758   0.7933   17.492   0.8083 0.2659473 1.132554 
1 1 1   21    2    6 o   24.865   0.5465  619.554   27.177  611.709   38.311  627.502   38.558   24.707   0.7753   25.024   0.7704 -0.3172359 1.093007 
1 1 1   21    2    7 o   23.642   0.5469  560.362   25.844  534.680   36.425  586.396   36.674   23.096   0.7886   24.189   0.7581 -1.093357 1.093855 
1 1 1   21    2    8 o   28.751   0.5566  828.980   31.986  859.408   45.190  798.427   45.282   29.281   0.7717   28.221   0.8023 1.060658 1.113152 
1 1 1   21    2    9 o   26.632   0.5504  711.047   29.314  716.453   41.438  705.631   41.474   26.733   0.7750   26.530   0.7816 0.2032413 1.100739 
1 1 1   21    2   10 o   11.474   0.6769  132.260   15.523  126.561   21.975  137.935   21.929   11.226   0.9788   11.722   0.9354 -0.4957790 1.353878 
1 1 1   21    2   11 o   44.255   0.6473  1966.55   57.288  1989.55   81.076  1943.63   80.961   44.514   0.9107   43.995   0.9201 0.5185165 1.294579 
1 1 1   21    2   12 o   15.397   0.5945  238.041   18.302  233.562   25.983  242.451   25.785   15.253   0.8517   15.542   0.8295 -0.2891045 1.188944 
1 1 1   21    2   13 o   19.756   0.5571  391.711   22.007  391.434   31.367  391.979   30.885   19.748   0.7942   19.763   0.7814 -0.1492691E-01 1.114116 
1 1 1   21    2   14 f   18.185   0.5684  332.044   20.671  334.134   29.259  329.961   29.207   18.242   0.8020   18.128   0.8056 0.1146164 1.136710 
1 1 1   21    2   15 o   21.879   0.5587  480.990   24.434  494.290   34.331  467.338   34.782   22.188   0.7736   21.571   0.8062 0.6171188 1.117371 
1 1 1   21    2   16 o   26.940   0.5607  728.862   30.186  691.739   42.470  766.760   42.911   26.245   0.8091   27.636   0.7764 -1.391222 1.121357 
1 1 1   21    2   17 o   11.834   0.6781  141.711   15.907  119.790   22.454  163.799   22.538   10.905   1.0296   12.764   0.8829 -1.859124 1.356293 
1 1 1   21    2   18 o   13.415   0.8091  190.553   19.623  204.508   23.734  160.404   34.885   14.261   0.8321   12.569   1.3878 1.692475 1.618104 
1 1 1   21    2   19 f   6.4969   1.2270   42.629   15.596   37.513   19.138   52.744   26.909   5.9575   1.5803   7.0364   1.8774 -1.078839 2.453935 
1 1 1   21    2   20 o   14.727   0.6097  218.301   17.940  229.950   25.375  206.659   25.367   15.123   0.8390   14.332   0.8850 0.7907076 1.219454 
1 1 1   21    2   21 o   22.422   0.5584  505.946   25.020  527.927   35.383  483.962   35.385   22.912   0.7722   21.931   0.8067 0.9804001 1.116702 
1 1 1   21    2   22 o   4.1832   1.1098   12.812   12.778   6.6616   17.824   19.316   18.330   3.7744   1.5255   4.5920   1.6122 -0.8176529 2.219560 
1 1 1   21    2   23 o   18.158   0.5748  332.269   20.848  313.168   29.453  351.449   29.514   17.631   0.8353   18.685   0.7898 -1.053862 1.149529 
1 1 1   21    2   24 o   20.061   0.5653  405.246   22.672  404.200   31.600  406.354   32.546   20.036   0.7886   20.086   0.8102 -0.4951477E-01 1.130607 
1 1 1   21    2   25 o   4.7222   1.2134   19.599   14.842   24.991   18.230   8.9980   25.560   4.9823   1.6074   4.4622   1.8183 0.5201302 2.426893 
1 1 1   21    2   26 o   18.771   0.8173  358.706   30.558  320.379   43.080  397.517   43.351   17.745   1.2139   19.798   1.0949 -2.052820 1.634686 
1 1 1   21    2   27 o   14.003   0.8996  200.894   25.069  178.559   35.508  223.090   35.398   13.208   1.3442   14.799   1.1960 -1.590969 1.799251 
1 1 1   21    2   28 o   9.9695   1.1327  104.826   21.797  123.170   30.970   86.821   30.684   10.951   1.4141   8.9883   1.7699 1.962297 2.265419 
1 1 1   21    2   29 o   11.761   1.5038  143.126   35.372   0.0000   0.0000  143.126   35.372  ?   ?    11.761   1.5038      ?      ? 
1 1 1   21    2   30 o   11.380   1.0379  134.987   23.301  109.856   32.839  160.468   33.067   10.269   1.5989   12.490   1.3237 -2.221118 2.075767 
1 1 1   21    2   31 o   9.6126   1.2319  101.630   22.636  124.212   31.106   76.209   33.003   10.947   1.4208   8.2782   2.0129 2.668839 2.463771 
1 1 1   21    2   32 o   5.7027   1.1166   36.705   16.389   60.451   20.191  -9.1651   28.062   7.5146   1.3948   3.8908   1.7440 3.623797 2.233136 
1 1 1   21    2   33 f   6.6738   1.0559   47.962   14.233   32.849   19.805   64.106   20.469   5.5025   1.6607   7.8450   1.3046 -2.342508 2.111808 
1 1 1   21    2   34 o   11.716   0.7056  141.225   16.502  148.464   23.103  133.684   23.578   12.035   0.9598   11.397   1.0344 0.6372423 1.411105 
1 1 1   21    2   35 o   9.7438   0.7820   99.195   15.062   82.186   21.238  116.410   21.366   8.8668   1.1976   10.621   1.0059 -1.753951 1.563953 
1 1 1   21    2   36 o   4.8896   1.1422   25.328   13.094   30.667   18.822   20.320   18.229   5.2633   1.6249   4.5160   1.6056 0.7473636 2.284337 
1 1 1   21    2   37 o   3.6609   0.9295  -2.4943   11.992   29.708   16.685 -36.9009   17.247   5.1506   1.5172   2.1712   1.0741 2.979369 1.858922 
1 1 1   21    2   38 o   5.8177   1.1001   39.169   13.062   37.293   18.641   40.979   18.308   5.6725   1.5829   5.9630   1.5282 -0.2905722 2.200213 
1 1 1   21    2   39 o   8.7046   0.8015   81.345   13.951   83.025   19.929   79.731   19.537   8.7929   1.1333   8.6164   1.1337 0.1764441 1.602981 
1 1 1   21    2   40 o   2.7196   0.8580 -18.3387   11.201 -46.8363   15.880   9.8778   15.801   1.8465   0.9304   3.5927   1.4419 -1.746210 1.716001 
1 1 1   21    2   41 o   5.3722   1.1386   35.367   13.514   45.337   19.499   26.151   18.747   6.0618   1.5890   4.6825   1.6312 1.379294 2.277231 
1 1 1   21    2   42 o   2.8695   0.9366  -7.6571   12.567  -5.2611   17.833 -10.0206   17.712   2.9548   1.3505   2.7842   1.2981 0.1705961 1.873216 
1 1 1   21    3    0 o   7.3045   0.9017   55.760   12.415   32.023   17.095   82.247   18.059   5.5515   1.5029   9.0574   0.9969 -3.505922 1.803444 
1 1 1   21    3    1 o   49.461   0.6732  2452.00   66.592  2430.26   93.930  2473.98   94.423   49.240   0.9538   49.681   0.9503 -0.4414253 1.346392 
1 1 1   21    3    2 o   30.902   0.5522  956.471   34.126  956.607   47.976  956.333   48.551   30.905   0.7762   30.900   0.7856 0.5029678E-02 1.104396 
1 1 1   21    3    3 o   52.689   0.7055  2784.18   74.315  2871.74  105.162  2696.84  105.033   53.519   0.9825   51.859   1.0127 1.659561 1.410954 
1 1 1   21    3    4 o   13.425   0.6043  180.666   16.217  173.747   22.910  187.615   22.959   13.167   0.8700   13.683   0.8390 -0.5164146 1.208617 
1 1 1   21    3    5 o   14.076   0.6008  198.561   16.912  202.039   24.120  195.197   23.718   14.197   0.8495   13.955   0.8498 0.2424498 1.201571 
1 1 1   21    3    6 o   42.030   0.6267  1771.58   52.679  1763.99   74.430  1779.20   74.569   41.940   0.8874   42.120   0.8852 -0.1807098 1.253381 
1 1 1   21    3    7 o   14.783   0.5905  219.098   17.455  224.206   24.817  214.097   24.556   14.954   0.8298   14.612   0.8403 0.3415031 1.180923 
1 1 1   21    3    8 o   10.474   0.7096  110.184   14.861  112.822   20.953  107.515   21.080   10.601   0.9882   10.347   1.0186 0.2536163 1.419218 
1 1 1   21    3    9 o   16.590   0.5665  276.220   18.772  293.181   26.559  259.288   26.535   17.101   0.7765   16.079   0.8251 1.021456 1.133083 
1 1 1   21    3   10 o   8.9411   0.8055   81.343   14.160   64.359   20.050   98.245   20.001   7.9936   1.2541   9.8887   1.0113 -1.895073 1.611072 
1 1 1   21    3   11 o   15.406   0.5940  238.646   18.240  262.509   25.873  215.069   25.717   16.176   0.7997   14.637   0.8785 1.539289 1.188016 
1 1 1   21    3   12 o   19.250   0.5558  371.806   21.395  365.058   30.132  378.667   30.383   19.073   0.7899   19.426   0.7820 -0.3529510 1.111513 
1 1 1   21    3   13 o   15.243   0.5966  233.363   18.181  241.782   25.783  225.035   25.641   15.517   0.8308   14.968   0.8565 0.5489693 1.193205 
1 1 1   21    3   14 o   19.122   0.5633  366.834   21.503  398.901   30.886  336.667   29.956   19.934   0.7747   18.309   0.8181 1.624941 1.126673 
1 1 1   21    3   15 o   18.871   0.5611  357.669   21.154  335.546   29.706  380.431   30.132   18.277   0.8126   19.465   0.7740 -1.188095 1.122245 
1 1 1   21    3   16 o   28.962   0.5654  842.318   32.750  837.305   46.366  847.308   46.265   28.875   0.8029   29.048   0.7964 -0.1729603 1.130837 
1 1 1   21    3   17 f   18.371   0.7071  340.874   24.300  342.662   29.588  337.169   42.591   18.469   0.8010   18.273   1.1654 0.1954002 1.414154 
1 1 1   21    3   18 o   21.987   0.6842  483.569   28.284  476.773   34.438  497.656   49.580   21.780   0.7906   22.195   1.1169 -0.4157314 1.368404 
1 1 1   21    3   19 o   14.701   0.6083  217.449   17.872  207.079   25.147  228.032   25.404   14.345   0.8765   15.057   0.8436 -0.7117357 1.216543 
1 1 1   21    3   20 o   22.621   0.5568  514.249   25.187  504.461   35.548  524.117   35.691   22.404   0.7933   22.838   0.7814 -0.4340096 1.113518 
1 1 1   21    3   21 o   12.792   0.6504  165.100   16.617  154.989   23.457  175.287   23.544   12.395   0.9462   13.188   0.8926 -0.7930079 1.300780 
1 1 1   21    3   22 o   27.540   0.5631  763.404   31.015  770.246   43.805  756.526   43.918   27.665   0.7917   27.415   0.8010 0.2495499 1.126227 
1 1 1   21    3   23 o   19.308   0.5716  375.459   22.070  377.460   31.003  373.403   31.426   19.361   0.8006   19.255   0.8161 0.1068878 1.143221 
1 1 1   21    3   24 o   25.622   0.5615  661.091   28.770  648.360   40.616  673.911   40.759   25.373   0.8004   25.871   0.7877 -0.4979858 1.122999 
1 1 1   21    3   25 o   15.809   0.7141  244.850   21.479  228.439   26.194  278.534   37.526   15.049   0.8703   16.568   1.1325 -1.519012 1.428239 
1 1 1   21    3   26 o   15.549   0.8455  247.541   26.099  275.032   36.361  218.325   37.483   16.465   1.1042   14.633   1.2808 1.831484 1.691051 
1 1 1   21    3   27 o   12.696   0.9406  164.943   23.882  164.137   33.849  165.742   33.699   12.664   1.3365   12.728   1.3238 -0.6450272E-01 1.881121 
1 1 1   21    3   28 o   11.581   1.3992  137.716   32.406   0.0000   0.0000  137.716   32.406  ?   ?    11.581   1.3992      ?      ? 
1 1 1   21    3   29 o   10.035   1.5758  104.577   31.627   0.0000   0.0000  104.577   31.627  ?   ?    10.035   1.5758      ?      ? 
1 1 1   21    3   30 o   9.2494   1.2482   92.979   22.362  108.045   30.706   75.964   32.632   10.205   1.5044   8.2936   1.9922 1.911608 2.496441 
1 1 1   21    3   31 o   4.8623   1.3563   16.031   19.583   10.024   28.562   21.361   26.903   4.6460   1.9109   5.0785   1.9254 -0.4325562 2.712674 
1 1 1   21    3   32 o   8.3655   1.1580   80.635   17.692   91.453   21.832   59.943   30.195   9.4269   1.1580   7.3040   2.0057 2.122909 2.315995 
1 1 1   21    3   33 o   6.4071   1.0307   44.146   14.115   18.587   19.678   71.238   20.259   4.5256   1.6601   8.2887   1.2221 -3.763037 2.061463 
1 1 1   21    3   34 o   7.8597   0.9295   65.610   14.288   68.283   20.050   62.852   20.365   8.0931   1.2387   7.6263   1.3863 0.4668179 1.859066 
1 1 1   21    3   35 o   8.5941   0.8525   77.184   14.611   69.656   20.304   85.270   21.043   8.1470   1.2461   9.0413   1.1637 -0.8942261 1.704982 
1 1 1   21    3   36 o   5.7838   1.0446   36.963   13.084   17.691   18.339   56.941   18.672   4.3445   1.6013   7.2231   1.3419 -2.878598 2.089244 
1 1 1   21    3   37 o   7.5869   0.9552   62.645   14.185   61.162   20.288   64.063   19.841   7.4241   1.4181   7.7496   1.2801 -0.3254662 1.910383 
1 1 1   21    3   38 o   5.1284   1.0443   27.929   12.696   9.0182   17.537   48.756   18.404   3.7116   1.5085   6.5451   1.4446 -2.833558 2.088660 
1 1 1   21    3   39 o   4.2315   1.0550   17.403   12.054   29.518   16.736   4.3449   17.375   5.0371   1.5280   3.4260   1.4551 1.611159 2.110039 
1 1 1   21    3   40 o   3.9092   1.0400   12.938   12.238   24.939   16.186  -3.0781   18.700   4.6397   1.5159   3.1788   1.4243 1.460949 2.080075 
1 1 1   21    3   41 o   8.7076   0.8182   83.339   14.218   76.461   19.530   91.095   20.738   8.3143   1.1745   9.1008   1.1393 -0.7865801 1.636316 
1 1 1   21    3   42 o   3.5607   1.0411   6.3234   12.933   20.220   18.333  -7.4426   18.247   4.2116   1.5911   2.9097   1.3431 1.301828 2.082193 
1 1 1   21    4    0 o   35.154   0.5688  1237.89   39.994  1237.36   56.372  1238.44   56.749   35.147   0.8019   35.162   0.8070 -0.1495743E-01 1.137684 
1 1 1   21    4    1 f   30.034   0.5471  903.448   32.862  905.266   46.297  901.603   46.651   30.064   0.7700   30.003   0.7774 0.6134987E-01 1.094201 
1 1 1   21    4    2 o   8.7001   0.7812   76.604   13.431   89.717   18.929   63.309   19.060   9.4591   1.0006   7.9412   1.2001 1.517880 1.562487 
1 1 1   21    4    3 o   27.631   0.5451  764.900   30.111  741.831   42.560  788.022   42.608   27.213   0.7820   28.048   0.7595 -0.8358231 1.090145 
1 1 1   21    4    4 o   30.804   0.5590  950.798   34.437  939.985   48.653  961.652   48.748   30.629   0.7943   30.980   0.7868 -0.3515606 1.117957 
1 1 1   21    4    5 o   28.105   0.5495  791.808   30.872  823.792   43.728  760.026   43.590   28.672   0.7626   27.538   0.7915 1.134226 1.099036 
1 1 1   21    4    6 f   26.206   0.5473  688.318   28.673  663.859   40.361  713.241   40.741   25.735   0.7842   26.677   0.7636 -0.9416275 1.094524 
1 1 1   21    4    7 o   10.164   0.7315  105.883   14.444   77.536   20.520  133.720   20.335   8.7818   1.1683   11.546   0.8806 -2.764247 1.463049 
1 1 1   21    4    8 o   31.316   0.5654  983.498   35.402  1004.22   49.940  962.570   50.193   31.649   0.7890   30.983   0.8100 0.6653519 1.130729 
1 1 1   21    4    9 o   19.928   0.5559  399.278   22.069  439.859   31.197  358.628   31.223   20.947   0.7447   18.909   0.8256 2.038115 1.111818 
1 1 1   21    4   10 o   22.690   0.5479  516.291   24.863  518.803   35.228  513.798   35.096   22.745   0.7744   22.635   0.7753 0.1100426 1.095788 
1 1 1   21    4   11 o   43.951   0.6448  1940.33   56.668  1990.29   80.243  1890.62   80.039   44.518   0.9012   43.384   0.9224 1.133324 1.289628 
1 1 1   21    4   12 o   32.362   0.5741  1051.26   37.157  1064.95   52.668  1037.69   52.428   32.573   0.8085   32.152   0.8153 0.4207268 1.148190 
1 1 1   21    4   13 o   9.1482   0.7861   84.962   14.185  101.726   20.161   68.526   19.962   10.055   1.0025   8.2412   1.2111 1.813920 1.572215 
1 1 1   21    4   14 o   17.194   0.5744  297.538   19.701  273.746   27.944  321.048   27.778   16.506   0.8465   17.882   0.7767 -1.375935 1.148810 
1 1 1   21    4   15 o   13.390   0.6265  180.374   16.757  190.838   23.706  169.926   23.689   13.780   0.8602   12.999   0.9111 0.7808332 1.253014 
1 1 1   21    4   16 o   26.644   0.5572  712.946   29.688  723.780   41.886  702.010   42.084   26.849   0.7800   26.440   0.7959 0.4090595 1.114371 
1 1 1   21    4   17 o   16.712   0.5830  281.103   19.453  298.997   27.435  263.010   27.587   17.251   0.7952   16.174   0.8528 1.077105 1.166039 
1 1 1   21    4   18 o   35.113   0.5930  1240.19   41.636  1214.44   58.747  1266.18   59.019   34.745   0.8454   35.481   0.8317 -0.7357597 1.185929 
1 1 1   21    4   19 o   19.100   0.5696  366.668   21.754  376.456   30.897  357.045   30.635   19.354   0.7982   18.846   0.8128 0.5073147 1.139192 
1 1 1   21    4   20 o   13.683   0.6273  188.562   17.139  175.542   24.140  201.798   24.339   13.204   0.9141   14.162   0.8593 -0.9587135 1.254578 
1 1 1   21    4   21 o   17.394   0.5798  304.770   20.154  318.461   28.485  291.046   28.519   17.788   0.8007   17.000   0.8388 0.7881718 1.159573 
1 1 1   21    4   22 f   11.228   0.6925  127.309   15.550  124.990   21.885  129.674   22.098   11.125   0.9836   11.332   0.9750 -0.2075052 1.384985 
1 1 1   21    4   23 o   13.421   0.6373  181.800   17.095  173.773   24.160  189.849   24.192   13.122   0.9206   13.721   0.8816 -0.5987568 1.274624 
1 1 1   21    4   24 o   10.943   0.7192  121.149   15.739  120.678   22.447  121.604   22.075   10.921   1.0277   10.966   1.0065 -0.4440022E-01 1.438485 
1 1 1   21    4   25 o   24.195   0.6787  585.754   31.151  573.465   38.216  610.084   53.773   23.859   0.8009   24.530   1.0960 -0.6714516 1.357470 
1 1 1   21    4   26 o   5.9011   1.3648   35.141   18.789   27.182   26.791   42.844   26.359   5.4412   1.9451   6.3609   1.9149 -0.9197001 2.729580 
1 1 1   21    4   27 o   11.170   1.0088  128.283   22.499  120.562   31.919  135.907   31.717   10.825   1.4743   11.514   1.3773 -0.6887913 2.017567 
1 1 1   21    4   28 o   5.0335   1.6545   25.460   19.270   0.0000   0.0000   25.460   19.270  ?   ?    5.0335   1.6545      ?      ? 
1 1 1   21    4   29 o   12.585   0.9585  160.657   24.125   0.0000   0.0000  160.657   24.125  ?   ?    12.585   0.9585      ?      ? 
1 1 1   21    4   30 o   11.647   1.0317  140.428   24.025  144.107   34.547  136.982   33.433   11.793   1.4647   11.501   1.4535 0.2921572 2.063449 
1 1 1   21    4   31 o   11.148   1.0647  129.454   23.639  145.373   33.977  114.520   32.909   11.832   1.4358   10.463   1.5726 1.368917 2.129488 
1 1 1   21    4   32 o   17.098   0.7483  303.204   24.035  310.631   29.567  288.735   41.268   17.486   0.8455   16.710   1.2348 0.7755489 1.496526 
1 1 1   21    4   33 o   4.7069   1.1103   20.722   13.263   6.3910   18.824   34.850   18.690   3.7727   1.5515   5.6411   1.5888 -1.868416 2.220685 
1 1 1   21    4   34 o   13.051   0.6608  174.516   17.246  177.341   24.654  171.809   24.132   13.153   0.9372   12.948   0.9319 0.2049780 1.321624 
1 1 1   21    4   35 o   5.1205   1.1215   26.774   13.707   11.136   19.083   43.441   19.700   4.0109   1.5929   6.2300   1.5790 -2.219127 2.242908 
1 1 1   21    4   36 o   14.256   0.6337  209.183   18.059  201.307   25.534  217.065   25.545   13.980   0.9132   14.532   0.8789 -0.5524855 1.267457 
1 1 1   21    4   37 o   9.1327   0.7935   87.753   14.484   87.124   20.103   88.432   20.887   9.1060   1.1038   9.1593   1.1402 -0.5330181E-01 1.586974 
1 1 1   21    4   38 f   4.7766   1.1138   25.524   12.484   20.634   17.824   30.232   17.491   4.4303   1.5863   5.1228   1.5639 -0.6924758 2.227554 
1 1 1   21    4   39 o   6.9535   1.0073   55.488   13.535   55.784   19.381   55.206   18.910   6.9632   1.4393   6.9438   1.4098 0.1940584E-01 2.014694 
1 1 1   21    4   40 o   3.6809   1.0158   7.6474   12.238   23.269   16.736 -10.3039   17.941   4.5100   1.5428   2.8517   1.3217 1.658233 2.031516 
1 1 1   21    4   41 o   6.7483   1.0323   54.553   13.485   55.750   18.267   53.120   19.991   6.8960   1.3727   6.6007   1.5422 0.2953258 2.064620 
1 1 1   21    4   42 o   4.5428   1.1509   25.308   13.331   28.638   18.889   22.003   18.816   4.7598   1.6386   4.3258   1.6166 0.4340510 2.301783 
1 1 1   21    5    0 o   27.090   0.5315  734.972   28.798  736.024   40.587  733.907   40.868   27.109   0.7486   27.070   0.7549 0.3936195E-01 1.063100 
1 1 1   21    5    1 o   26.391   0.5344  697.434   28.197  674.342   39.600  721.183   40.160   25.947   0.7631   26.834   0.7483 -0.8868637 1.068770 
1 1 1   21    5    2 o   30.757   0.5514  947.679   33.919  947.445   47.752  947.918   48.187   30.753   0.7764   30.761   0.7833 -0.7198334E-02 1.102839 
1 1 1   21    5    3 o   15.117   0.5773  229.085   17.443  237.635   24.657  220.518   24.681   15.400   0.8006   14.833   0.8319 0.5662231 1.154560 
1 1 1   21    5    4 o   37.376   0.5929  1400.42   44.304  1348.77   62.386  1452.97   62.927   36.679   0.8504   38.072   0.8264 -1.393124 1.185834 
1 1 1   21    5    5 o   18.678   0.5520  349.646   20.621  345.801   29.044  353.554   29.284   18.574   0.7818   18.781   0.7796 -0.2071915 1.104087 
1 1 1   21    5    6 o   20.037   0.5443  402.406   21.812  402.292   30.906  402.521   30.788   20.034   0.7713   20.040   0.7682 -0.5893707E-02 1.088598 
1 1 1   21    5    7 o   43.682   0.6389  1914.59   55.813  1935.31   78.809  1893.73   79.055   43.921   0.8972   43.444   0.9099 0.4763718 1.277792 
1 1 1   21    5    8 o   10.106   0.7251  102.941   14.553   88.270   20.452  117.990   20.714   9.3714   1.0912   10.841   0.9553 -1.469790 1.450285 
1 1 1   21    5    9 f   22.739   0.5457  518.533   24.817  525.911   35.057  511.122   35.135   22.902   0.7654   22.577   0.7781 0.3253193 1.091462 
1 1 1   21    5   10 o   13.268   0.6234  176.753   16.538  182.390   23.443  171.168   23.334   13.480   0.8696   13.057   0.8936 0.4226608 1.246836 
1 1 1   21    5   11 o   23.012   0.5484  531.478   25.223  557.139   35.769  506.097   35.573   23.566   0.7589   22.458   0.7920 1.108601 1.096896 
1 1 1   21    5   12 o   25.004   0.5494  627.412   27.464  649.955   39.010  605.256   38.673   25.450   0.7664   24.557   0.7874 0.8930817 1.098811 
1 1 1   21    5   13 o   13.580   0.6183  185.292   16.791  185.585   23.853  185.004   23.640   13.590   0.8776   13.569   0.8711 0.2079773E-01 1.236506 
1 1 1   21    5   14 f   12.744   0.6313  163.410   16.035  146.152   22.453  181.371   22.906   12.054   0.9313   13.435   0.8525 -1.380416 1.262609 
1 1 1   21    5   15 o   12.074   0.6553  146.682   15.812  140.457   22.387  152.878   22.335   11.817   0.9473   12.331   0.9056 -0.5145311 1.310527 
1 1 1   21    5   16 o   19.425   0.5613  379.386   21.751  346.672   30.629  412.672   30.895   18.576   0.8244   20.274   0.7619 -1.698107 1.122588 
1 1 1   21    5   17 o   13.736   0.6208  189.778   17.045  181.786   23.940  197.995   24.273   13.441   0.8905   14.030   0.8650 -0.5889196 1.241503 
1 1 1   21    5   18 o   17.767   0.5745  317.683   20.353  287.257   28.556  349.099   29.017   16.898   0.8450   18.637   0.7785 -1.738745 1.148907 
1 1 1   21    5   19 o   20.311   0.5602  414.580   22.743  397.356   32.028  432.099   32.302   19.884   0.8054   20.738   0.7788 -0.8544331 1.120328 
1 1 1   21    5   20 o   21.534   0.5579  466.284   24.029  462.652   33.907  469.948   34.059   21.450   0.7904   21.619   0.7877 -0.1688671 1.115889 
1 1 1   21    5   21 o   31.814   0.5782  1019.01   36.786  1002.32   51.971  1035.77   52.075   31.552   0.8236   32.077   0.8117 -0.5253086 1.156368 
1 1 1   21    5   22 o   15.420   0.6114  239.525   18.844  236.768   26.146  242.505   27.183   15.329   0.8528   15.510   0.8763 -0.1813393 1.222782 
1 1 1   21    5   23 o   6.6816   1.2351   46.800   16.003   44.977   19.578   50.469   27.778   6.4975   1.5316   6.8657   1.9382 -0.3682380 2.470282 
1 1 1   21    5   24 o   8.9726   1.0622   88.006   16.687   94.310   20.099   74.021   29.937   9.6527   1.0411   8.2925   1.8518 1.360143 2.124444 
1 1 1   21    5   25 o   21.311   0.6891  460.103   27.728  462.021   34.060  456.334   47.744   21.416   0.7952   21.206   1.1257 0.2097607 1.378239 
1 1 1   21    5   26 o   3.3589   1.0907 -17.3877   16.836  -9.2489   24.168 -25.0627   23.469   3.6250   1.6221   3.0929   1.4585 0.5320804 2.181394 
1 1 1   21    5   27 o   19.605   0.8093  391.060   31.726  402.844   45.011  379.427   44.724   19.903   1.1308   19.308   1.1582 0.5950432 1.618654 
1 1 1   21    5   28 o   9.5652   1.1305   93.199   21.627   0.0000   0.0000   93.199   21.627  ?   ?    9.5652   1.1305      ?      ? 
1 1 1   21    5   29 o   5.6440   1.7001   33.761   20.772   0.0000   0.0000   33.761   20.772  ?   ?    5.6440   1.7001      ?      ? 
1 1 1   21    5   30 o   10.450   1.1051  113.802   23.080  113.602   33.229  113.989   32.083   10.433   1.5925   10.467   1.5326 -0.3395557E-01 2.210207 
1 1 1   21    5   31 o   3.9460   1.1759   4.0162   15.018   3.6234   18.301   4.8263   26.280   3.6157   1.5120   4.2762   1.8014 -0.6604779 2.351897 
1 1 1   21    5   32 o   10.406   0.9631  112.056   18.461  110.716   22.137  115.117   33.454   10.387   1.0656   10.425   1.6046 -0.3732967E-01 1.926182 
1 1 1   21    5   33 o   13.794   0.6484  194.325   17.887  197.457   25.539  191.310   25.061   13.903   0.9185   13.686   0.9156 0.2172184 1.296875 
1 1 1   21    5   34 o   3.5427   1.0593   3.0232   12.932   2.3958   18.326   3.6455   18.252   3.5154   1.4938   3.5700   1.5025 -0.5461597E-01 2.118692 
1 1 1   21    5   35 o   12.185   0.6894  154.718   16.551  182.087   23.214  126.426   23.603   13.330   0.8708   11.040   1.0690 2.290135 1.378747 
1 1 1   21    5   36 f   18.590   0.5835  353.788   21.663  328.792   30.105  380.629   31.197   17.901   0.8409   19.278   0.8091 -1.377663 1.166941 
1 1 1   21    5   37 o   3.7309   1.0658   8.3112   12.494   14.062   17.595   2.4614   17.746   4.0412   1.5511   3.4205   1.4621 0.6207111 2.131569 
1 1 1   21    5   38 o   7.8754   0.9035   68.737   13.721   58.075   19.584   79.016   19.228   7.1472   1.4201   8.6036   1.1175 -1.456400 1.807051 
1 1 1   21    5   39 o   4.3598   1.0808   18.522   12.487   32.195   18.068   6.0184   17.278   5.2228   1.5884   3.4969   1.4662 1.725804 2.161659 
1 1 1   21    5   40 o   3.8120   1.0817   12.121   12.515   12.123   16.735   12.119   18.850   3.7579   1.4919   3.8662   1.5666 -0.1082807 2.163371 
1 1 1   21    5   41 f   5.1155   1.0645   32.449   12.497   44.255   16.847   18.001   18.636   6.0908   1.4107   4.1403   1.5945 1.950493 2.128953 
1 1 1   21    5   42 o   3.8159   1.0520   10.419   12.821   27.832   18.468  -5.7801   17.812   4.7038   1.6202   2.9279   1.3425 1.775911 2.104069 
1 1 1   21    6    0 o   39.315   0.5954  1549.38   46.797  1586.47   65.948  1511.76   66.417   39.790   0.8287   38.840   0.8550 0.9508018 1.190714 
1 1 1   21    6    1 o   11.788   0.6325  140.000   14.829  154.408   20.760  124.990   21.190   12.413   0.8363   11.164   0.9490 1.248343 1.264904 
1 1 1   21    6    2 o   42.991   0.6267  1853.22   53.866  1790.79   75.970  1916.35   76.389   42.261   0.8988   43.720   0.8736 -1.459663 1.253428 
1 1 1   21    6    3 o   21.759   0.5343  474.415   23.253  475.546   32.847  473.279   32.922   21.785   0.7539   21.733   0.7574 0.5219269E-01 1.068683 
1 1 1   21    6    4 o   24.512   0.5362  602.516   26.270  621.216   36.956  583.414   37.351   24.898   0.7421   24.126   0.7741 0.7716656 1.072359 
1 1 1   21    6    5 o   22.262   0.5402  496.714   24.049  486.360   33.923  507.174   34.098   22.028   0.7700   22.495   0.7579 -0.4672165 1.080418 
1 1 1   21    6    6 o   21.860   0.5421  479.002   23.701  477.880   33.360  480.145   33.678   21.835   0.7639   21.886   0.7694 -0.5130386E-01 1.084234 
1 1 1   21    6    7 o   24.096   0.5444  582.522   26.214  605.200   36.899  559.414   37.247   24.572   0.7509   23.621   0.7884 0.9506283 1.088759 
1 1 1   21    6    8 o   35.802   0.5886  1285.74   42.146  1266.16   59.447  1305.53   59.759   35.527   0.8366   36.076   0.8282 -0.5492630 1.177263 
1 1 1   21    6    9 o   38.980   0.6105  1525.44   47.555  1447.60   67.037  1604.29   67.472   37.975   0.8826   39.984   0.8437 -2.008999 1.221040 
1 1 1   21    6   10 o   35.944   0.5905  1296.78   42.452  1307.75   60.053  1285.82   60.019   36.096   0.8318   35.791   0.8385 0.3049240 1.181097 
1 1 1   21    6   11 o   24.349   0.5467  594.883   26.623  597.793   37.771  592.010   37.533   24.408   0.7737   24.290   0.7726 0.1182232 1.093433 
1 1 1   21    6   12 f   14.565   0.6002  213.455   17.406  238.821   24.785  188.772   24.449   15.423   0.8035   13.706   0.8919 1.717291 1.200463 
1 1 1   21    6   13 o   25.023   0.5511  628.664   27.578  634.929   38.966  622.377   39.035   25.148   0.7747   24.897   0.7839 0.2510014 1.102158 
1 1 1   21    6   14 o   17.043   0.5786  291.619   19.717  282.000   27.543  301.728   28.237   16.755   0.8219   17.332   0.8146 -0.5768452 1.157218 
1 1 1   21    6   15 o   16.720   0.5745  280.800   19.208  274.945   27.169  286.652   27.160   16.545   0.8211   16.895   0.8038 -0.3501377 1.149029 
1 1 1   21    6   16 o   14.221   0.6103  203.990   17.271  227.671   24.439  180.362   24.411   15.053   0.8118   13.389   0.9116 1.663265 1.220651 
1 1 1   21    6   17 o   10.946   0.6909  120.794   15.120  124.671   21.375  116.912   21.391   11.123   0.9608   10.769   0.9932 0.3544540 1.381868 
1 1 1   21    6   18 o   7.1909   0.9670   53.404   13.589   45.486   18.853   61.964   19.604   6.5604   1.4730   7.8214   1.2532 -1.261046 1.933959 
1 1 1   21    6   19 o   27.124   0.5610  739.469   30.424  759.199   43.041  719.769   43.009   27.487   0.7829   26.760   0.8036 0.7267456 1.121944 
1 1 1   21    6   20 o   26.212   0.5584  691.171   29.274  688.366   41.275  694.010   41.527   26.158   0.7889   26.265   0.7905 -0.1067085 1.116860 
1 1 1   21    6   21 o   18.465   0.5732  343.208   21.168  345.915   30.066  340.548   29.808   18.537   0.8110   18.393   0.8103 0.1442719 1.146436 
1 1 1   21    6   22 f   8.3194   0.9274   73.667   14.249  106.028   20.534   43.612   19.789   10.242   1.0024   6.3969   1.5606 3.845190 1.854834 
1 1 1   21    6   23 o   25.572   0.5601  658.437   28.646  651.506   40.445  665.414   40.579   25.436   0.7950   25.707   0.7892 -0.2713490 1.120258 
1 1 1   21    6   24 o   14.710   0.7549  219.424   21.065  219.964   25.994  218.391   35.952   14.766   0.8802   14.653   1.2268 0.1131058 1.509855 
1 1 1   21    6   25 o   32.664   0.7129  1074.36   44.090  1063.24   54.124  1096.31   76.018   32.475   0.8333   32.853   1.1569 -0.3779678 1.425813 
1 1 1   21    6   26 o   10.611   1.0448  116.086   21.945  137.232   31.465   96.058   30.622   11.577   1.3589   9.6452   1.5874 1.932122 2.089605 
1 1 1   21    6   27 o   12.818   0.9378  168.785   23.889  147.171   33.748  190.493   33.820   11.973   1.4093   13.662   1.2377 -1.689289 1.875680 
1 1 1   21    6   28 o   8.5655   1.2128   75.000   20.776   0.0000   0.0000   75.000   20.776  ?   ?    8.5655   1.2128      ?      ? 
1 1 1   21    6   29 o   8.2597   1.2793   70.013   21.133   0.0000   0.0000   70.013   21.133  ?   ?    8.2597   1.2793      ?      ? 
1 1 1   21    6   30 o   4.4870   1.2553   5.0708   18.403 -17.6065   25.490   29.761   26.598   3.4514   1.5911   5.5225   1.9419 -2.071093 2.510504 
1 1 1   21    6   31 o   3.4197   1.1001 -10.1534   15.238  -9.9011   18.315 -10.7209   27.469   3.0353   1.3800   3.8042   1.7136 -0.7688408 2.200222 
1 1 1   21    6   32 o   5.1687   1.2585   27.491   15.811   32.731   19.461   17.320   27.116   5.4956   1.6434   4.8418   1.9064 0.6538181 2.516970 
1 1 1   21    6   33 o   2.7662   0.9094 -15.0684   12.320  -8.0017   17.109 -22.6787   17.755   2.9679   1.3432   2.5645   1.2262 0.4033792 1.818737 
1 1 1   21    6   34 o   6.8138   1.0478   51.081   13.873   55.516   20.042   47.001   19.222   7.1115   1.4581   6.5160   1.5053 0.5954595 2.095638 
1 1 1   21    6   35 o   4.0362   1.0421   10.421   12.406   27.685   17.573  -6.7352   17.518   5.0365   1.5726   3.0358   1.3679 2.000697 2.084283 
1 1 1   21    6   36 o   8.9343   0.8360   84.841   14.645   66.241   20.624  103.761   20.801   7.8863   1.3076   9.9822   1.0419 -2.095939 1.671912 
1 1 1   21    6   37 o   11.213   0.7057  131.838   15.717  148.782   22.214  114.853   22.241   11.970   0.9279   10.457   1.0635 1.513470 1.411374 
1 1 1   21    6   38 o   4.2198   1.0520   15.771   12.283   0.4311   17.253   31.536   17.491   3.2402   1.4134   5.1993   1.5587 -1.959150 2.104090 
1 1 1   21    6   39 o   5.9945   0.9670   41.384   12.741   68.103   18.126   15.290   17.913   7.9439   1.1409   4.0451   1.5617 3.898783 1.934089 
1 1 1   21    6   40 o   11.115   0.7422  137.040   15.898  167.031   21.776  102.810   23.264   12.587   0.8650   9.6434   1.2062 2.943529 1.484346 
1 1 1   21    6   41 o   3.2611   1.0047   2.7157   12.268   4.9713   16.143  -0.3677   18.874   3.2830   1.3987   3.2392   1.4426 0.4379058E-01 2.009352 
1 1 1   21    7    0 o   55.603   0.7255  3102.75   80.683  3069.47  113.696  3136.51  114.514   55.303   1.0279   55.904   1.0242 -0.6014175 1.451084 
1 1 1   21    7    1 o   16.683   0.5516  278.630   18.392  265.765   25.585  292.388   26.458   16.284   0.7856   17.081   0.7745 -0.7967319 1.103150 
1 1 1   21    7    2 o   22.266   0.5304  496.777   23.617  485.861   33.253  507.887   33.547   22.019   0.7551   22.513   0.7451 -0.4941864 1.060802 
1 1 1   21    7    3 o   16.080   0.5635  259.166   18.101  242.031   25.357  276.970   25.848   15.537   0.8160   16.623   0.7775 -1.085650 1.127082 
1 1 1   21    7    4 o   44.291   0.6383  1968.04   56.540  1978.31   79.892  1957.73   80.027   44.407   0.8995   44.175   0.9058 0.2324944 1.276580 
1 1 1   21    7    5 o   12.756   0.6191  163.263   15.791  165.884   22.229  160.593   22.435   12.860   0.8643   12.652   0.8866 0.2077646 1.238149 
1 1 1   21    7    6 o   44.149   0.6405  1955.94   56.544  1912.42   79.789  1999.84   80.142   43.654   0.9139   44.643   0.8976 -0.9894600 1.280950 
1 1 1   21    7    7 o   44.325   0.6437  1972.08   57.055  1922.94   80.448  2021.82   80.930   43.768   0.9190   44.883   0.9016 -1.114433 1.287413 
1 1 1   21    7    8 o   23.047   0.5431  532.636   25.033  541.079   35.573  524.353   35.234   23.228   0.7657   22.866   0.7705 0.3622341 1.086244 
1 1 1   21    7    9 o   24.168   0.5424  585.920   26.215  580.663   37.168  591.125   36.979   24.059   0.7724   24.276   0.7616 -0.2168255 1.084772 
1 1 1   21    7   10 o   7.2848   0.9131   54.432   13.028   52.835   18.493   56.005   18.356   7.1179   1.3484   7.4517   1.2316 -0.3338470 1.826232 
1 1 1   21    7   11 o   7.6857   0.9072   61.729   13.260   79.430   18.831   44.321   18.675   8.8824   1.0600   6.4890   1.4727 2.393360 1.814498 
1 1 1   21    7   12 o   28.369   0.5554  807.951   31.511  817.998   44.669  797.998   44.458   28.545   0.7824   28.193   0.7885 0.3519516 1.110797 
1 1 1   21    7   13 o   6.2898   1.0397   41.693   12.853   38.800   18.025   44.686   18.332   6.0650   1.4954   6.5145   1.4449 -0.4494963 2.079407 
1 1 1   21    7   14 o   7.2232   0.9453   54.214   13.209   40.875   18.470   68.178   18.899   6.2250   1.5010   8.2214   1.1494 -1.996349 1.890533 
1 1 1   21    7   15 o   20.951   0.5506  440.802   23.071  448.105   32.636  433.507   32.618   21.125   0.7724   20.777   0.7850 0.3483582 1.101293 
1 1 1   21    7   16 o   24.078   0.5511  582.489   26.538  583.265   37.475  581.708   37.585   24.094   0.7777   24.062   0.7810 0.3266907E-01 1.102168 
1 1 1   21    7   17 o   26.589   0.5560  710.623   29.564  701.297   41.716  720.032   41.904   26.413   0.7897   26.764   0.7828 -0.3516903 1.111955 
1 1 1   21    7   18 o   26.141   0.5598  686.746   29.244  650.461   41.131  723.838   41.586   25.440   0.8084   26.842   0.7747 -1.402102 1.119646 
1 1 1   21    7   19 o   17.838   0.5737  319.947   20.437  296.761   28.607  344.117   29.207   17.176   0.8328   18.501   0.7894 -1.325285 1.147446 
1 1 1   21    7   20 o   16.084   0.5951  260.513   19.136  251.656   26.916  269.568   27.213   15.806   0.8514   16.362   0.8316 -0.5555782 1.190169 
1 1 1   21    7   21 o   17.000   0.5780  290.971   19.652  287.638   27.690  294.353   27.895   16.901   0.8192   17.098   0.8157 -0.1966343 1.156059 
1 1 1   21    7   22 o   11.637   0.6866  137.964   15.757  164.735   22.334  111.432   22.234   12.782   0.8736   10.492   1.0595 2.289711 1.373264 
1 1 1   21    7   23 o   9.5757   0.7650   92.877   14.646   89.780   20.583   96.053   20.846   9.4127   1.0934   9.7387   1.0702 -0.3259754 1.529981 
1 1 1   21    7   24 o   8.1157   1.1021   72.419   16.516   80.462   20.608   57.978   27.614   8.9016   1.1576   7.3298   1.8759 1.571836 2.204269 
1 1 1   21    7   25 o   10.270   0.9149  101.708   17.914   89.520   21.748  127.429   31.592   9.3857   1.1586   11.154   1.4162 -1.768427 1.829702 
1 1 1   21    7   26 f   8.1499   1.2821   71.783   20.370   76.465   28.991   67.219   28.627   8.4256   1.7764   7.8742   1.8493 0.5513554 2.564231 
1 1 1   21    7   27 f   6.0240   1.3625   36.819   18.952   48.887   27.290   25.576   26.340   6.7303   1.9284   5.3177   1.9253 1.412585 2.724930 
1 1 1   21    7   28 o   13.401   0.9608  182.153   25.752   0.0000   0.0000  182.153   25.752  ?   ?    13.401   0.9608      ?      ? 
1 1 1   21    7   29 o   9.3522   1.1731   89.451   21.941   0.0000   0.0000   89.451   21.941  ?   ?    9.3522   1.1731      ?      ? 
1 1 1   21    7   30 o   13.128   0.9620  178.114   25.249  179.458   36.222  176.844   35.214   13.171   1.3750   13.084   1.3457 0.8706284E-01 1.923912 
1 1 1   21    7   31 o   5.5847   1.2664   34.286   16.149   40.993   19.232   18.256   29.734   6.1295   1.5638   5.0399   1.9925 1.089608 2.532896 
1 1 1   21    7   32 o   5.4399   1.2624   31.570   15.523   34.033   18.962   26.567   27.029   5.5839   1.6096   5.2959   1.9452 0.2879839 2.524858 
1 1 1   21    7   33 f   7.4337   1.1998   58.239   16.413   52.342   19.672   71.743   29.772   6.9197   1.4670   7.9477   1.8989 -1.028029 2.399602 
1 1 1   21    7   34 o   5.0615   1.1623   27.452   13.641   21.742   19.694   32.718   18.912   4.6850   1.6685   5.4380   1.6187 -0.7529960 2.324624 
1 1 1   21    7   35 o   6.9654   1.0347   53.780   13.956   56.978   19.656   50.529   19.819   7.1985   1.4158   6.7323   1.5092 0.4662313 2.069323 
1 1 1   21    7   36 o   7.8808   0.9116   67.824   13.732   82.946   19.394   52.622   19.445   8.9007   1.0895   6.8609   1.4619 2.039813 1.823178 
1 1 1   21    7   37 o   12.807   0.6511  170.205   16.656  158.914   23.001  182.652   24.150   12.356   0.9307   13.258   0.9108 -0.9017982 1.302230 
1 1 1   21    7   38 o   4.3579   1.0305   17.630   12.009   35.486   17.222   0.7338   16.753   5.5070   1.5158   3.2088   1.3963 2.298225 2.060936 
1 1 1   21    7   39 o   8.2765   0.8975   78.562   13.677   50.431   19.444  106.113   19.242   6.5387   1.5163   10.014   0.9607 -3.475582 1.795025 
1 1 1   21    7   40 o   3.6583   1.0614   7.7904   12.557   0.0107   16.504   18.485   19.351   3.1002   1.3664   4.2165   1.6245 -1.116285 2.122753 
1 1 1   21    7   41 o   2.9850   0.9475  -6.5019   12.442   7.6577   17.497 -20.9843   17.695   3.4897   1.4700   2.4804   1.1958 1.009285 1.894925 
1 1 1   21    8    0 f   28.246   0.5356  799.369   30.254  781.762   42.410  817.615   43.173   27.929   0.7592   28.563   0.7558 -0.6335468 1.071262 
1 1 1   21    8    1 o   32.417   0.5563  1053.27   36.067  1042.87   50.712  1063.91   51.305   32.255   0.7861   32.578   0.7874 -0.3235931 1.112650 
1 1 1   21    8    2 o   28.462   0.5414  812.060   30.814  817.861   43.303  806.109   43.857   28.566   0.7580   28.359   0.7733 0.2072830 1.082787 
1 1 1   21    8    3 o   19.341   0.5452  374.880   21.088  366.880   29.574  383.154   30.077   19.131   0.7729   19.551   0.7692 -0.4199409 1.090459 
1 1 1   21    8    4 f   23.611   0.5354  558.726   25.280  549.929   35.540  567.735   35.966   23.423   0.7587   23.799   0.7556 -0.3764038 1.070768 
1 1 1   21    8    5 o   56.562   0.7396  3214.52   83.667  3233.09  118.205  3195.86  118.441   56.727   1.0419   56.398   1.0501 0.3296432 1.479228 
1 1 1   21    8    6 o   19.301   0.5466  373.539   21.100  378.002   29.924  369.126   29.756   19.416   0.7706   19.186   0.7755 0.2296371 1.093229 
1 1 1   21    8    7 f   13.044   0.6173  170.967   16.082  161.376   22.818  180.434   22.670   12.678   0.8999   13.409   0.8453 -0.7308598 1.234629 
1 1 1   21    8    8 o   18.976   0.5532  361.513   20.976  343.758   29.689  379.206   29.638   18.509   0.8020   19.443   0.7622 -0.9341030 1.106400 
1 1 1   21    8    9 o   17.665   0.5585  313.302   19.719  325.467   27.860  301.089   27.915   18.010   0.7735   17.320   0.8058 0.6901302 1.116970 
1 1 1   21    8   10 o   20.250   0.5470  411.519   22.152  412.712   31.357  410.331   31.300   20.279   0.7731   20.221   0.7740 0.5866432E-01 1.093947 
1 1 1   21    8   11 o   27.980   0.5535  785.969   30.969  802.823   43.873  769.230   43.722   28.280   0.7757   27.680   0.7898 0.5999222 1.106987 
1 1 1   21    8   12 o   28.355   0.5579  807.373   31.635  822.001   44.867  792.912   44.610   28.612   0.7841   28.099   0.7938 0.5122566 1.115744 
1 1 1   21    8   13 o   12.986   0.6267  170.009   16.215  185.543   22.824  154.181   23.039   13.590   0.8398   12.382   0.9304 1.208188 1.253319 
1 1 1   21    8   14 o   5.9688   1.0748   37.616   12.861   39.074   17.702   35.985   18.717   6.0873   1.4705   5.8503   1.5679 0.2370081 2.149559 
1 1 1   21    8   15 o   30.428   0.5665  930.858   34.443  883.408   48.675  978.445   48.746   29.648   0.8209   31.209   0.7810 -1.561443 1.133029 
1 1 1   21    8   16 o   10.078   0.7352  102.926   14.648  122.658   20.959   84.087   20.479   11.034   0.9498   9.1223   1.1225 1.911549 1.470379 
1 1 1   21    8   17 o   20.424   0.5621  419.428   22.951  427.302   32.205  411.303   32.715   20.620   0.7809   20.227   0.8087 0.3933086 1.124194 
1 1 1   21    8   18 o   20.956   0.5530  441.246   23.172  428.927   32.625  453.787   32.918   20.660   0.7896   21.252   0.7745 -0.5922375 1.106003 
1 1 1   21    8   19 o   18.324   0.5693  337.874   20.865  340.344   29.553  335.419   29.461   18.391   0.8035   18.257   0.8068 0.1340199 1.138639 
1 1 1   21    8   20 o   14.204   0.6178  203.648   17.513  189.315   24.841  217.812   24.693   13.702   0.9065   14.706   0.8396 -1.003783 1.235529 
1 1 1   21    8   21 o   8.1566   0.8760   67.693   13.861   56.621   18.621   81.449   20.756   7.3520   1.3146   8.9611   1.1581 -1.609060 1.752014 
1 1 1   21    8   22 o   7.0423   0.9855   51.610   13.597   42.236   18.885   61.701   19.594   6.2972   1.5174   7.7875   1.2580 -1.490336 1.971064 
1 1 1   21    8   23 o   4.4321   1.0360   14.766   12.635   34.266   17.442  -6.7630   18.327   5.6806   1.5095   3.1835   1.4194 2.497107 2.072009 
1 1 1   21    8   24 f   7.1220   1.1562   55.517   16.013   61.970   20.019   44.056   26.680   7.7975   1.2837   6.4465   1.9234 1.351013 2.312411 
1 1 1   21    8   25 o   18.009   0.6934  322.655   23.771  310.612   29.173  346.447   41.004   17.548   0.8313   18.470   1.1100 -0.9220371 1.386777 
1 1 1   21    8   26 o   12.389   0.7940  150.787   18.857  138.750   23.159  174.465   32.480   11.703   0.9894   13.075   1.2421 -1.371831 1.587975 
1 1 1   21    8   27 o   5.1691   1.8916   23.659   25.524   0.0000   0.0000   23.659   25.524  ?   ?    5.1691   1.8916      ?      ? 
1 1 1   21    8   28 o   10.898   1.0564  120.855   23.025   0.0000   0.0000  120.855   23.025  ?   ?    10.898   1.0564      ?      ? 
1 1 1   21    8   29 o   5.8503   1.6341   36.874   19.856   0.0000   0.0000   36.874   19.856  ?   ?    5.8503   1.6341      ?      ? 
1 1 1   21    8   30 o   9.9608   1.1816  107.491   22.519   83.709   32.120  130.479   31.579   8.7083   1.8978   11.213   1.4081 -2.505032 2.363162 
1 1 1   21    8   31 o   3.5305   1.1102  -3.8982   14.727  -0.2564   17.452 -12.9068   27.448   3.3401   1.4393   3.7208   1.6908 -0.3807132 2.220442 
1 1 1   21    8   32 o   3.9770   1.1743   6.2174   15.038   7.7581   18.545   3.2591   25.697   3.8223   1.5522   4.1318   1.7626 -0.3094542 2.348618 
1 1 1   21    8   33 o   6.6906   1.2159   50.624   15.776   52.028   19.251   47.752   27.531   6.8965   1.4421   6.4848   1.9582 0.4116960 2.431868 
1 1 1   21    8   34 f   5.8803   1.0984   38.353   13.335   48.383   19.178   28.963   18.555   6.6087   1.4869   5.1520   1.6171 1.456686 2.196826 
1 1 1   21    8   35 o   7.5903   0.9378   62.902   13.647   78.294   19.336   47.626   19.263   8.6561   1.1169   6.5245   1.5067 2.131631 1.875522 
1 1 1   21    8   36 o   8.4880   0.8925   79.012   14.241  101.662   20.179   56.536   20.101   9.8713   1.0221   7.1048   1.4633 2.766510 1.784922 
1 1 1   21    8   37 o   3.4698   1.0134   3.9396   11.978  -6.3480   16.801   14.573   17.081   2.9323   1.3287   4.0073   1.5306 -1.074955 2.026863 
1 1 1   21    8   38 o   3.3949   1.0151   4.4906   11.929   0.7920   17.757   7.5329   16.105   3.2892   1.4343   3.5006   1.4368 -0.2114441 2.030179 
1 1 1   21    8   39 o   7.2238   1.1446   67.505   16.440   42.361   26.746   82.774   20.843   5.7533   1.9504   8.6943   1.1986 -2.941001 2.289270 
1 1 1   21    8   40 o   5.2116   1.1985   34.983   15.295   19.046   24.837   44.717   19.412   4.4092   1.7940   6.0140   1.5898 -1.604875 2.397057 
1 1 1   21    8   41 o   3.0367   0.9741  -6.3864   13.570 -26.8199   22.253   5.7112   17.123   2.7154   1.3168   3.3579   1.4358 -0.6424513 1.948201 
1 1 1   21    9    0 o   22.447   0.5211  504.924   23.389  502.276   32.772  507.672   33.392   22.387   0.7319   22.507   0.7418 -0.1192703 1.042117 
1 1 1   21    9    1 o   4.4915   1.0657   18.834   11.328   15.597   15.550   22.494   16.534   4.2065   1.4842   4.7765   1.5298 -0.5699449 2.131459 
1 1 1   21    9    2 o   14.566   0.5663  212.818   16.490  217.690   23.169  207.815   23.475   14.735   0.7862   14.396   0.8153 0.3395023 1.132627 
1 1 1   21    9    3 o   28.965   0.5474  841.158   31.709  844.396   44.800  837.906   44.888   29.021   0.7718   28.909   0.7764 0.1121788 1.094751 
1 1 1   21    9    4 o   7.3225   0.8899   55.202   12.544   42.548   17.428   68.805   18.070   6.3721   1.4053   8.2728   1.0921 -1.900680 1.779760 
1 1 1   21    9    5 o   16.689   0.5548  279.393   18.513  274.900   26.303  283.804   26.063   16.556   0.7944   16.823   0.7746 -0.2672253 1.109547 
1 1 1   21    9    6 o   31.410   0.5613  989.655   35.260  982.189   49.727  997.205   50.005   31.290   0.7946   31.529   0.7930 -0.2384796 1.122620 
1 1 1   21    9    7 o   21.521   0.5415  464.937   23.282  440.964   32.927  488.908   32.926   20.964   0.7853   22.078   0.7457 -1.113888 1.082917 
1 1 1   21    9    8 o   18.254   0.5550  334.534   20.238  355.112   28.725  314.250   28.519   18.813   0.7634   17.694   0.8059 1.118816 1.110060 
1 1 1   21    9    9 o   25.168   0.5440  636.119   27.358  665.307   38.627  606.739   38.753   25.750   0.7500   24.586   0.7881 1.163824 1.087951 
1 1 1   21    9   10 o   27.140   0.5496  739.417   29.834  732.172   42.131  746.704   42.254   27.007   0.7800   27.274   0.7746 -0.2674160 1.099287 
1 1 1   21    9   11 o   8.3752   0.7964   70.987   13.277   63.351   18.837   78.527   18.717   7.9219   1.1889   8.8284   1.0600 -0.9065127 1.592833 
1 1 1   21    9   12 o   15.540   0.5762  242.551   17.909  244.009   25.378  241.105   25.276   15.586   0.8141   15.493   0.8157 0.9317207E-01 1.152445 
1 1 1   21    9   13 o   21.893   0.5474  481.107   23.947  508.783   34.162  454.366   33.579   22.513   0.7587   21.272   0.7893 1.241327 1.094803 
1 1 1   21    9   14 o   19.336   0.5575  375.587   21.545  392.485   30.616  359.008   30.325   19.768   0.7744   18.903   0.8021 0.8648396 1.114924 
1 1 1   21    9   15 o   13.824   0.6094  192.628   16.815  180.867   23.980  204.005   23.584   13.405   0.8944   14.243   0.8279 -0.8382425 1.218782 
1 1 1   21    9   16 o   12.223   0.6497  150.396   15.834  134.917   22.067  166.824   22.733   11.571   0.9535   12.874   0.8829 -1.302675 1.299496 
1 1 1   21    9   17 o   17.108   0.5688  294.280   19.452  305.665   27.479  282.845   27.538   17.441   0.7877   16.774   0.8209 0.6671295 1.137690 
1 1 1   21    9   18 o   4.9556   0.9976   19.642   12.610  -4.3325   17.142   47.915   18.615   3.1728   1.3957   6.7383   1.4258 -3.565483 1.995217 
1 1 1   21    9   19 o   24.477   0.5550  602.866   27.172  607.403   38.483  598.356   38.371   24.570   0.7831   24.385   0.7868 0.1843624 1.110096 
1 1 1   21    9   20 o   33.292   0.5861  1116.29   39.026  1118.14   55.066  1114.43   55.318   33.320   0.8263   33.264   0.8315 0.5668259E-01 1.172263 
1 1 1   21    9   21 f   24.153   0.5559  587.192   26.850  577.242   37.725  597.407   38.223   23.945   0.7877   24.360   0.7845 -0.4153214 1.111771 
1 1 1   21    9   22 o   12.310   0.6628  153.199   16.297  145.354   23.162  160.890   22.934   11.994   0.9655   12.626   0.9082 -0.6322145 1.325542 
1 1 1   21    9   23 o   16.445   0.7542  280.617   22.940  292.712   27.964  255.730   40.112   17.043   0.8204   15.846   1.2657 1.196813 1.508308 
1 1 1   21    9   24 o   20.403   0.7960  419.446   32.481  419.446   32.481   0.0000   0.0000   20.403   0.7960  ?   ?       ?      ? 
1 1 1   21    9   25 o   5.2521   1.2357   28.143   15.566   35.765   18.967   12.423   27.239   5.7916   1.5894   4.7126   1.8925 1.078992 2.471354 
1 1 1   21    9   26 o   4.0981   1.1774   6.0796   14.695   0.7321   18.383   15.547   24.459   3.5055   1.4930   4.6906   1.8210 -1.185091 2.354816 
1 1 1   21    9   27 o   14.963   0.8764  226.542   26.228   0.0000   0.0000  226.542   26.228  ?   ?    14.963   0.8764      ?      ? 
1 1 1   21    9   28 o   15.312   0.8675  237.309   26.565   0.0000   0.0000  237.309   26.565  ?   ?    15.312   0.8675      ?      ? 
1 1 1   21    9   29 o   5.6442   1.6520   34.143   19.839   0.0000   0.0000   34.143   19.839  ?   ?    5.6442   1.6520      ?      ? 
1 1 1   21    9   30 o   17.619   1.2342  320.081   43.490   0.0000   0.0000  320.081   43.490  ?   ?    17.619   1.2342      ?      ? 
1 1 1   21    9   31 o   3.6311   1.1210  -2.1840   14.382  -4.7165   17.422   3.2329   25.480   3.1372   1.3922   4.1249   1.7573 -0.9876988 2.241966 
1 1 1   21    9   32 o   3.6261   1.0777  -0.3316   14.603   14.359   17.975 -28.8496   25.044   4.1623   1.5748   3.0899   1.4715 1.072392 2.155336 
1 1 1   21    9   33 o   4.7149   1.2304   20.535   15.867   28.747   20.156   7.1540   25.730   5.1735   1.6917   4.2563   1.7872 0.9171920 2.460898 
1 1 1   21    9   34 f   12.512   0.6636  161.354   16.581  154.367   23.705  168.047   23.201   12.235   0.9688   12.789   0.9071 -0.5545244 1.327126 
1 1 1   21    9   35 o   7.8859   0.9421   67.184   14.526   70.845   20.526   63.512   20.559   8.1774   1.2551   7.5943   1.4053 0.5831552 1.884191 
1 1 1   21    9   36 o   5.3435   1.2424   31.586   14.837   35.384   25.233   29.578   18.344   5.5643   1.8944   5.1226   1.6079 0.4417324 2.484768 
1 1 1   21    9   37 o   4.9414   1.1981   28.289   14.435   18.846   24.881   33.079   17.723   4.5615   1.8166   5.3212   1.5626 -0.7597165 2.396149 
1 1 1   21    9   38 o   8.4469   1.0070   75.546   16.138  105.836   27.236   59.158   20.033   9.7326   1.3992   7.1612   1.4485 2.571439 2.013953 
1 1 1   21    9   39 o   3.8321   1.1430   9.1456   14.553   8.4988   24.347   9.5051   18.153   3.9771   1.7066   3.6872   1.5208 0.2898960 2.285904 
1 1 1   21    9   40 o   6.9396   1.1755   57.734   15.840   76.422   25.822   46.458   20.058   7.7892   1.7048   6.0901   1.6189 1.699127 2.351056 
1 1 1   21    9   41 f   6.5850   1.0440   53.080   14.146   32.366   19.429   76.449   20.637   5.0066   1.6620   8.1635   1.2640 -3.156926 2.088058 
1 1 1   21   10    0 o   10.957   0.6296  120.542   13.781  122.152   19.118  118.802   19.884   11.034   0.8663   10.880   0.9138 0.1543350 1.259176 
1 1 1   21   10    1 f   17.140   0.5385  294.505   18.454  293.207   25.718  295.882   26.494   17.102   0.7519   17.179   0.7711 -0.7672501E-01 1.077035 
1 1 1   21   10    2 o   37.846   0.5890  1436.76   44.577  1402.90   62.784  1471.18   63.302   37.395   0.8395   38.296   0.8265 -0.9011192 1.178025 
1 1 1   21   10    3 o   11.309   0.6358  128.301   14.315  112.305   19.874  145.548   20.636   10.575   0.9396   12.043   0.8567 -1.468086 1.271562 
1 1 1   21   10    4 o   17.687   0.5409  313.726   19.134  314.644   27.114  312.816   27.006   17.712   0.7654   17.661   0.7646 0.5145073E-01 1.081848 
1 1 1   21   10    5 o   25.802   0.5356  667.879   27.635  678.055   38.888  657.498   39.278   26.001   0.7478   25.602   0.7671 0.3991585 1.071276 
1 1 1   21   10    6 o   22.553   0.5338  510.280   24.079  506.258   34.130  514.267   33.975   22.464   0.7597   22.642   0.7503 -0.1778889 1.067696 
1 1 1   21   10    7 f   11.911   0.6511  144.586   15.123  183.137   21.532  107.055   21.245   13.508   0.7970   10.315   1.0298 3.192898 1.302231 
1 1 1   21   10    8 o   9.8593   0.7107   97.937   13.942  110.794   19.929   85.612   19.513   10.497   0.9493   9.2214   1.0580 1.275811 1.421437 
1 1 1   21   10    9 o   29.130   0.5583  852.106   32.518  830.407   45.993  873.795   45.983   28.758   0.7997   29.503   0.7793 -0.7447510 1.116586 
1 1 1   21   10   10 o   16.524   0.5665  274.251   18.716  276.306   26.257  272.128   26.684   16.588   0.7915   16.460   0.8106 0.1275616 1.132907 
1 1 1   21   10   11 o   9.0432   0.7672   82.588   13.842   76.593   19.680   88.456   19.472   8.7149   1.1291   9.3716   1.0389 -0.6566706 1.534342 
1 1 1   21   10   12 o   14.493   0.5953  211.032   17.256  210.116   24.450  211.942   24.357   14.461   0.8454   14.524   0.8385 -0.6324863E-01 1.190664 
1 1 1   21   10   13 o   25.600   0.5489  658.378   28.086  631.039   39.623  685.986   39.817   25.064   0.7904   26.137   0.7617 -1.072609 1.097714 
1 1 1   21   10   14 o   18.011   0.5643  326.721   20.265  298.027   28.688  355.298   28.629   17.216   0.8332   18.806   0.7612 -1.590096 1.128545 
1 1 1   21   10   15 f   14.932   0.5957  224.506   17.770  229.861   24.760  218.819   25.519   15.119   0.8188   14.746   0.8653 0.3724222 1.191305 
1 1 1   21   10   16 f   27.313   0.5546  749.510   30.295  741.158   42.696  757.979   42.994   27.159   0.7860   27.466   0.7827 -0.3070221 1.109245 
1 1 1   21   10   17 o   16.563   0.5710  275.903   18.910  281.768   26.692  269.992   26.794   16.741   0.7972   16.385   0.8176 0.3558598 1.141957 
1 1 1   21   10   18 o   29.178   0.5619  856.703   32.792  853.664   46.278  859.768   46.473   29.126   0.7945   29.230   0.7950 -0.1038246 1.123886 
1 1 1   21   10   19 o   9.9438   0.7612  101.343   14.779   75.840   20.764  127.532   21.041   8.6449   1.2009   11.243   0.9358 -2.597705 1.522465 
1 1 1   21   10   20 o   4.2449   1.0688   13.606   12.203   26.011   17.528   1.9391   16.999   5.0412   1.5701   3.4485   1.4506 1.592723 2.137592 
1 1 1   21   10   21 o   4.5766   1.1323   19.217   12.774   21.502   18.667   17.205   17.517   4.7527   1.6293   4.4005   1.5729 0.3521557 2.264651 
1 1 1   21   10   22 o   33.463   0.5864  1128.52   39.244  1113.58   55.382  1143.59   55.619   33.240   0.8331   33.687   0.8255 -0.4471703 1.172823 
1 1 1   21   10   23 o   6.3411   1.0968   42.686   13.780   38.913   18.762   47.105   20.304   6.0405   1.5464   6.6417   1.5558 -0.6012383 2.193616 
1 1 1   21   10   24 o   11.467   0.8366  133.963   18.332  134.278   22.816  133.390   30.792   11.516   0.9906   11.418   1.3484 0.9800243E-01 1.673144 
1 1 1   21   10   25 o   5.3877   1.1809   19.172   15.507  -0.9989   19.171   57.344   26.372   3.4992   1.5081   7.2762   1.8175 -3.777055 2.361763 
1 1 1   21   10   26 o   12.991   0.8020  171.899   19.790  171.851   24.447  171.990   33.706   13.026   0.9384   12.956   1.3008 0.7023525E-01 1.603993 
1 1 1   21   10   27 o   25.622   0.8014  663.088   41.067   0.0000   0.0000  663.088   41.067  ?   ?    25.622   0.8014      ?      ? 
1 1 1   21   10   28 o   11.244   1.0066  128.615   22.636   0.0000   0.0000  128.615   22.636  ?   ?    11.244   1.0066      ?      ? 
1 1 1   21   10   29 o   7.1348   1.4745   54.736   20.344   0.0000   0.0000   54.736   20.344  ?   ?    7.1348   1.4745      ?      ? 
1 1 1   21   10   30 o   8.7134   1.2438   83.496   20.925   80.058   29.238   87.107   29.961   8.5193   1.7737   8.9076   1.7442 -0.3883677 2.487592 
1 1 1   21   10   31 o   13.517   0.8296  187.671   21.349  184.731   26.360  193.277   36.400   13.431   0.9813   13.602   1.3380 -0.1709604 1.659239 
1 1 1   21   10   32 o   8.2048   1.3124   76.034   21.008   73.291   28.872   79.120   30.624   8.0549   1.8334   8.3548   1.8784 -0.2999191 2.624786 
1 1 1   21   10   33 o   13.658   0.9227  196.284   25.181  186.606   34.790  206.936   36.495   13.304   1.3075   14.013   1.3022 -0.7088709 1.845378 
1 1 1   21   10   34 o   7.5120   1.1428   68.520   16.265   44.544   27.758   81.057   20.073   6.2189   1.9811   8.8052   1.1398 -2.586239 2.285561 
1 1 1   21   10   35 o   5.8204   1.0740   41.903   15.460  -0.5735   27.378   61.787   18.732   4.0066   1.7631   7.6343   1.2268 -3.627700 2.147945 
1 1 1   21   10   36 o   4.8795   1.1890   21.006   14.017   43.084   24.238   9.9127   17.181   6.0104   1.8420   3.7486   1.5038 2.261880 2.377946 
1 1 1   21   10   37 o   12.431   0.6611  162.254   16.437  163.013   23.347  161.507   23.147   12.459   0.9369   12.404   0.9330 0.5523491E-01 1.322271 
1 1 1   21   10   38 o   5.6589   1.0839   38.036   12.657   43.422   17.961   32.722   17.839   6.0729   1.4900   5.2450   1.5746 0.8279047 2.167789 
1 1 1   21   10   39 o   2.9933   0.9628  -5.7279   12.684  -9.5392   18.166  -2.1031   17.717   2.8770   1.3322   3.1096   1.3904 -0.2326541 1.925577 
1 1 1   21   10   40 o   3.9806   1.0984   15.365   12.922   8.1042   18.090   22.929   18.464   3.5501   1.4950   4.4112   1.6097 -0.8610661 2.196847 
1 1 1   21   11    0 o   28.874   0.5350  836.121   30.890  843.765   43.444  828.305   43.931   29.008   0.7488   28.740   0.7643 0.2686157 1.069975 
1 1 1   21   11    1 o   23.867   0.5227  570.994   24.948  559.883   34.939  582.550   35.634   23.630   0.7393   24.103   0.7392 -0.4736023 1.045440 
1 1 1   21   11    2 o   35.360   0.5743  1254.49   40.609  1219.93   57.155  1289.73   57.709   34.867   0.8196   35.853   0.8048 -0.9858398 1.148669 
1 1 1   21   11    3 o   44.670   0.6401  2004.33   57.180  2031.87   80.740  1976.63   80.991   44.980   0.8975   44.361   0.9129 0.6188698 1.280180 
1 1 1   21   11    4 o   16.511   0.5462  273.418   18.007  252.292   25.158  295.610   25.784   15.856   0.7933   17.166   0.7510 -1.310430 1.092417 
1 1 1   21   11    5 o   3.7310   1.0285   8.6486   11.074   9.5635   15.622   7.7246   15.699   3.7861   1.4594   3.6760   1.4496 0.1100945 2.056923 
1 1 1   21   11    6 o   13.149   0.6026  173.602   15.844  168.884   22.197  178.504   22.622   12.967   0.8559   13.332   0.8484 -0.3647108 1.205123 
1 1 1   21   11    7 o   16.761   0.5569  282.024   18.666  277.871   26.411  286.169   26.385   16.637   0.7937   16.884   0.7814 -0.2475929 1.113798 
1 1 1   21   11    8 o   13.478   0.6008  182.593   16.185  190.115   22.905  175.092   22.873   13.757   0.8325   13.200   0.8664 0.5572252 1.201542 
1 1 1   21   11    9 f   13.365   0.6103  180.012   16.242  199.521   22.981  160.542   22.958   14.094   0.8153   12.635   0.9085 1.458246 1.220679 
1 1 1   21   11   10 f   27.448   0.5529  756.505   30.318  709.404   42.568  804.995   43.191   26.578   0.8008   28.318   0.7626 -1.739679 1.105831 
1 1 1   21   11   11 o   24.280   0.5438  591.832   26.407  587.396   37.232  596.323   37.459   24.188   0.7696   24.372   0.7685 -0.1832581 1.087607 
1 1 1   21   11   12 o   9.8523   0.7374   97.873   14.519  102.569   20.571   93.211   20.497   10.090   1.0194   9.6150   1.0659 0.4746408 1.474875 
1 1 1   21   11   13 o   19.359   0.5471  376.554   21.183  376.010   29.982  377.095   29.933   19.344   0.7750   19.373   0.7726 -0.2818298E-01 1.094265 
1 1 1   21   11   14 o   11.368   0.6589  130.078   14.967  138.243   21.478  122.370   20.868   11.716   0.9166   11.021   0.9468 0.6956968 1.317797 
1 1 1   21   11   15 o   18.911   0.5541  359.377   20.953  356.915   29.810  361.781   29.458   18.846   0.7909   18.976   0.7762 -0.1297302 1.108126 
1 1 1   21   11   16 o   12.216   0.6395  150.705   15.570  163.365   21.852  137.651   22.190   12.743   0.8574   11.689   0.9492 1.053728 1.279098 
1 1 1   21   11   17 o   19.836   0.5583  395.846   22.148  389.754   31.145  402.079   31.502   19.682   0.7912   19.991   0.7879 -0.3093033 1.116603 
1 1 1   21   11   18 o   14.416   0.6005  209.374   17.309  206.581   24.602  212.111   24.357   14.319   0.8591   14.512   0.8392 -0.1928806 1.200930 
1 1 1   21   11   19 o   22.615   0.5518  514.732   24.956  510.572   35.106  518.982   35.484   22.523   0.7793   22.707   0.7813 -0.1843491 1.103563 
1 1 1   21   11   20 f   10.400   0.7219  109.481   15.005  113.520   21.116  105.363   21.326   10.597   0.9963   10.204   1.0450 0.3933134 1.443853 
1 1 1   21   11   21 o   13.405   0.6421  183.807   16.837  228.134   23.863  139.864   23.760   15.051   0.7927   11.759   1.0103 3.291891 1.284172 
1 1 1   21   11   22 o   14.548   0.6214  213.529   18.080  209.104   25.437  218.046   25.703   14.395   0.8835   14.701   0.8742 -0.3059616 1.242883 
1 1 1   21   11   23 o   12.899   0.7889  169.633   19.358  171.293   24.010  166.551   32.722   13.020   0.9220   12.778   1.2804 0.2422781 1.577807 
1 1 1   21   11   24 o   28.170   0.6822  783.019   36.562  740.706   44.693  868.639   63.574   27.094   0.8248   29.245   1.0869 -2.150743 1.364423 
1 1 1   21   11   25 o   10.894   0.8761  116.443   18.256  106.004   22.329  137.492   31.707   10.212   1.0933   11.577   1.3694 -1.364958 1.752297 
1 1 1   21   11   26 o   10.374   0.9275  111.109   18.651  113.230   23.782  107.720   30.062   10.538   1.1284   10.209   1.4723 0.3285055 1.854952 
1 1 1   21   11   27 o   7.2746   1.3987   56.284   19.611   0.0000   0.0000   56.284   19.611  ?   ?    7.2746   1.3987      ?      ? 
1 1 1   21   11   28 o   4.8950   1.6268   24.157   18.611   0.0000   0.0000   24.157   18.611  ?   ?    4.8950   1.6268      ?      ? 
1 1 1   21   11   29 o   8.1944   1.2569   69.306   20.600   0.0000   0.0000   69.306   20.600  ?   ?    8.1944   1.2569      ?      ? 
1 1 1   21   11   30 o   5.2280   1.3453   24.960   18.614   14.913   26.113   35.339   26.540   4.6744   1.8611   5.7816   1.9430 -1.107191 2.690528 
1 1 1   21   11   31 o   20.087   0.8138  417.410   32.694  418.706   46.194  416.109   46.278   20.120   1.1480   20.054   1.1538 0.6590843E-01 1.627599 
1 1 1   21   11   32 o   6.4215   1.2744   45.215   19.035   73.611   26.826   16.415   27.016   8.1043   1.7088   4.7388   1.8911 3.365516 2.548782 
1 1 1   21   11   33 o   4.7041   1.3121   17.326   18.305   21.752   24.963   12.179   26.921   4.8854   1.8541   4.5229   1.8571 0.3625469 2.624216 
1 1 1   21   11   34 o   5.3962   1.0605   31.946   12.851   15.094   18.222   48.620   18.126   4.1670   1.5834   6.6253   1.4111 -2.458329 2.120984 
1 1 1   21   11   35 o   3.2995   0.9986   1.3634   11.857   6.1006   16.678  -3.4784   16.861   3.5209   1.4554   3.0781   1.3676 0.4427521 1.997157 
1 1 1   21   11   36 o   3.7511   1.0234   8.7108   11.773   22.402   16.957  -4.0316   16.358   4.5239   1.5528   2.9783   1.3335 1.545649 2.046792 
1 1 1   21   11   37 o   7.0557   0.9520   56.496   13.008   72.476   18.542   41.005   18.255   8.2112   1.1290   5.9002   1.5331 2.310980 1.903946 
1 1 1   21   11   38 o   4.2169   1.0586   18.138   11.906   28.811   16.739   7.2107   16.937   4.9289   1.5342   3.5050   1.4592 1.423908 2.117298 
1 1 1   21   11   39 o   6.0570   1.0227   43.591   13.545   67.972   19.492   20.823   18.836   7.7846   1.2519   4.3294   1.6175 3.455196 2.045418 
1 1 1   21   11   40 o   6.3594   1.0927   50.806   13.828   57.157   19.546   44.442   19.566   6.8312   1.4739   5.8875   1.6137 0.9436917 2.185489 
1 1 1   21   12    0 o   39.540   0.5970  1569.55   47.212  1572.29   66.554  1566.77   66.984   39.576   0.8408   39.505   0.8478 0.7073975E-01 1.194061 
1 1 1   21   12    1 o   21.455   0.5202  461.591   22.312  442.104   31.278  481.781   31.838   20.994   0.7449   21.917   0.7263 -0.9234924 1.040421 
1 1 1   21   12    2 o   15.389   0.5462  237.685   16.806  229.513   23.727  245.913   23.808   15.123   0.7845   15.656   0.7604 -0.5326529 1.092499 
1 1 1   21   12    3 o   31.990   0.5557  1027.02   35.555  1018.76   50.104  1035.41   50.462   31.860   0.7863   32.120   0.7855 -0.2594261 1.111458 
1 1 1   21   12    4 o   20.378   0.5263  416.533   21.440  399.446   30.056  434.236   30.593   19.952   0.7532   20.804   0.7352 -0.8523922 1.052578 
1 1 1   21   12    5 o   22.028   0.5327  486.931   23.468  477.845   33.081  496.135   33.297   21.821   0.7580   22.235   0.7487 -0.4146442 1.065472 
1 1 1   21   12    6 o   24.653   0.5354  610.024   26.392  593.857   37.187  626.433   37.464   24.323   0.7644   24.983   0.7498 -0.6599998 1.070761 
1 1 1   21   12    7 o   19.729   0.5381  391.104   21.204  368.339   30.001  413.829   29.974   19.153   0.7832   20.306   0.7381 -1.152927 1.076177 
1 1 1   21   12    8 o   23.522   0.5418  555.897   25.461  525.033   36.002  586.778   36.012   22.866   0.7872   24.179   0.7447 -1.312460 1.083659 
1 1 1   21   12    9 o   34.872   0.5818  1221.55   40.575  1201.03   57.377  1242.07   57.385   34.578   0.8297   35.166   0.8159 -0.5884819 1.163653 
1 1 1   21   12   10 o   6.8373   0.9190   48.240   12.277   41.515   17.215   55.201   17.514   6.2801   1.4057   7.3946   1.1843 -1.114507 1.838062 
1 1 1   21   12   11 o   9.7676   0.7131   96.128   13.929   97.484   19.731   94.781   19.668   9.8366   1.0029   9.6985   1.0140 0.1381149 1.426179 
1 1 1   21   12   12 o   6.7551   0.9693   47.767   12.834   38.822   18.426   56.194   17.885   6.0574   1.5226   7.4527   1.1999 -1.395353 1.938608 
1 1 1   21   12   13 o   30.107   0.5627  911.295   33.883  900.291   47.908  922.308   47.927   29.924   0.8005   30.290   0.7911 -0.3655758 1.125466 
1 1 1   21   12   14 o   11.567   0.6607  135.463   15.156  115.490   21.452  155.366   21.415   10.705   1.0020   12.429   0.8615 -1.723846 1.321409 
1 1 1   21   12   15 o   19.313   0.5565  374.883   21.492  376.170   30.653  373.638   30.142   19.345   0.7923   19.281   0.7816 0.6390572E-01 1.112944 
1 1 1   21   12   16 o   26.747   0.5550  719.667   29.691  727.480   42.167  711.983   41.814   26.891   0.7840   26.603   0.7859 0.2883377 1.110098 
1 1 1   21   12   17 o   13.953   0.6106  198.197   16.734  242.464   23.770  154.701   23.562   15.525   0.7655   12.381   0.9515 3.144043 1.221239 
1 1 1   21   12   18 o   33.544   0.5829  1133.24   39.099  1099.32   55.055  1167.76   55.536   33.035   0.8333   34.053   0.8154 -1.018139 1.165882 
1 1 1   21   12   19 o   3.0425   0.9509  -6.0409   11.602   0.8184   16.345 -13.0061   16.471   3.3285   1.4124   2.7565   1.2736 0.5720003 1.901841 
1 1 1   21   12   20 o   14.063   0.6087  199.401   17.120  198.917   24.134  199.892   24.288   14.046   0.8591   14.080   0.8625 -0.3394508E-01 1.217368 
1 1 1   21   12   21 o   20.356   0.5654  417.545   23.003  398.840   32.463  436.408   32.599   19.895   0.8159   20.817   0.7830 -0.9221363 1.130807 
1 1 1   21   12   22 o   17.722   0.5971  315.355   21.070  360.296   30.828  275.961   28.864   18.907   0.8153   16.537   0.8727 2.369549 1.194277 
1 1 1   21   12   23 o   16.354   0.7160  266.960   22.625  255.914   28.274  286.626   37.727   15.916   0.8883   16.792   1.1233 -0.8767099 1.432099 
1 1 1   21   12   24 o   13.155   0.8130  176.865   20.334  178.573   25.208  173.685   34.405   13.283   0.9489   13.027   1.3205 0.2557774 1.626063 
1 1 1   21   12   25 o   5.1317   1.3148   22.025   17.892   34.542   25.881   10.567   24.762   5.8083   1.9178   4.4550   1.7990 1.353297 2.629504 
1 1 1   21   12   26 o   15.321   1.2408  240.467   38.020   0.0000   0.0000  240.467   38.020  ?   ?    15.321   1.2408      ?      ? 
1 1 1   21   12   27 o   3.7843   1.5532   5.9293   18.819   0.0000   0.0000   5.9293   18.819  ?   ?    3.7843   1.5532      ?      ? 
1 1 1   21   12   28 o   9.7715   1.1063   97.705   21.621   0.0000   0.0000   97.705   21.621  ?   ?    9.7715   1.1063      ?      ? 
1 1 1   21   12   29 o   8.8260   1.1760   80.324   20.758   0.0000   0.0000   80.324   20.758  ?   ?    8.8260   1.1760      ?      ? 
1 1 1   21   12   30 o   9.8843   0.9427  102.641   17.546  100.101   30.117  103.946   21.588   9.7172   1.5497   10.051   1.0739 -0.3341217 1.885397 
1 1 1   21   12   31 o   17.218   0.7251  297.486   24.232  275.181   30.322  336.913   40.314   16.394   0.9248   18.043   1.1171 -1.649382 1.450263 
1 1 1   21   12   32 o   5.9052   1.2985   36.043   16.545   27.036   20.539   52.690   27.922   5.0576   1.7092   6.7528   1.9552 -1.695166 2.596906 
1 1 1   21   12   33 o   10.946   0.8995  120.775   19.162  102.402   23.952  153.440   31.937   9.8692   1.2135   12.023   1.3282 -2.153671 1.799038 
1 1 1   21   12   34 o   9.4268   0.7868   93.263   14.754  105.719   21.150   81.456   20.592   10.064   1.0507   8.7894   1.1714 1.274690 1.573599 
1 1 1   21   12   35 o   4.0228   1.0816   14.358   12.100   17.675   17.078   11.014   17.146   4.2310   1.5474   3.8146   1.5115 0.4164462 2.163126 
1 1 1   21   12   36 o   9.1648   0.7707   89.746   14.108   94.182   19.869   85.235   20.036   9.4114   1.0556   8.9182   1.1234 0.4932833 1.541483 
1 1 1   21   12   37 o   2.8438   0.9110  -5.6973   11.193  -8.2311   15.765  -3.1213   15.895   2.7366   1.2577   2.9510   1.3184 -0.2144201 1.822093 
1 1 1   21   12   38 o   3.2512   0.9835   0.0900   11.780 -10.2353   15.710   13.354   17.806   2.6345   1.2264   3.8679   1.5379 -1.233361 1.966988 
1 1 1   21   12   39 o   4.5718   1.0115   20.277   12.887   46.331   18.203  -5.8991   18.246   6.1593   1.4932   2.9843   1.3648 3.175052 2.022926 
1 1 1   21   13    0 o   11.855   0.5905  141.138   13.991  133.915   19.670  148.535   19.904   11.547   0.8517   12.163   0.8182 -0.6160059 1.181077 
1 1 1   21   13    1 o   28.320   0.5360  804.860   30.360  801.265   42.904  808.466   42.967   28.257   0.7592   28.384   0.7569 -0.1269855 1.072023 
1 1 1   21   13    2 o   55.815   0.7293  3136.29   81.381  3035.03  114.801  3238.59  115.383   54.904   1.0455   56.726   1.0170 -1.821693 1.458534 
1 1 1   21   13    3 o   17.049   0.5358  291.655   18.266  282.492   25.640  301.096   26.028   16.776   0.7642   17.321   0.7514 -0.5446663 1.071689 
1 1 1   21   13    4 o   35.153   0.5758  1241.51   40.467  1270.70   57.033  1211.91   57.428   35.572   0.8017   34.734   0.8267 0.8373070 1.151548 
1 1 1   21   13    5 o   27.112   0.5367  737.905   29.096  717.294   40.985  758.847   41.313   26.730   0.7667   27.495   0.7513 -0.7654800 1.073399 
1 1 1   21   13    6 o   8.1244   0.7788   66.771   12.610   62.119   18.149   71.113   17.534   7.8465   1.1565   8.4023   1.0434 -0.5558138 1.557653 
1 1 1   21   13    7 o   4.2817   1.0614   16.297   11.287   13.172   15.729   19.615   16.208   4.0335   1.4835   4.5298   1.5184 -0.4963236 2.122810 
1 1 1   21   13    8 o   21.880   0.5346  480.589   23.391  476.994   33.170  484.145   32.990   21.798   0.7609   21.962   0.7511 -0.1638565 1.069122 
1 1 1   21   13    9 o   5.5646   0.9555   30.731   11.877   52.857   17.146   10.316   16.469   7.2342   1.1850   3.8950   1.4992 3.339196 1.911027 
1 1 1   21   13   10 o   18.798   0.5475  354.978   20.584  358.764   29.210  351.244   29.012   18.897   0.7729   18.698   0.7758 0.1994343 1.095076 
1 1 1   21   13   11 o   12.039   0.6348  146.037   15.266  153.803   21.555  138.222   21.624   12.363   0.8718   11.715   0.9229 0.6473713 1.269553 
1 1 1   21   13   12 o   25.140   0.5438  635.602   27.304  594.353   38.524  677.237   38.704   24.316   0.7921   25.964   0.7453 -1.647873 1.087672 
1 1 1   21   13   13 o   11.481   0.6544  132.487   15.014  139.164   21.715  126.370   20.783   11.758   0.9234   11.204   0.9275 0.5538654 1.308764 
1 1 1   21   13   14 o   22.049   0.5478  488.797   24.148  477.984   34.329  499.388   33.975   21.806   0.7871   22.293   0.7620 -0.4865246 1.095580 
1 1 1   21   13   15 o   4.3507   1.0875   16.951   11.862   14.169   16.888   19.662   16.666   4.1633   1.5363   4.5381   1.5396 -0.3748021 2.174983 
1 1 1   21   13   16 o   16.693   0.5692  280.484   19.004  284.319   26.921  276.674   26.830   16.807   0.8009   16.579   0.8092 0.2286205 1.138491 
1 1 1   21   13   17 o   15.888   0.5841  254.317   18.534  237.018   26.037  272.088   26.390   15.337   0.8488   16.439   0.8026 -1.102132 1.168208 
1 1 1   21   13   18 o   10.539   0.7277  112.410   15.328  110.691   21.977  114.039   21.390   10.458   1.0507   10.620   1.0071 -0.1621666 1.455394 
1 1 1   21   13   19 o   28.334   0.5694  809.313   32.238  776.804   45.881  841.015   45.308   27.766   0.8262   28.901   0.7838 -1.135695 1.138866 
1 1 1   21   13   20 o   22.682   0.5649  518.917   25.592  499.191   36.673  537.643   35.732   22.256   0.8239   23.108   0.7731 -0.8519421 1.129841 
1 1 1   21   13   21 o   11.218   0.9093  133.971   18.652  113.199   32.495  144.178   22.778   10.492   1.5486   11.943   0.9536 -1.451591 1.818632 
1 1 1   21   13   22 o   7.8323   1.1585   69.834   16.571   50.819   29.569   78.541   20.009   6.8751   2.0182   8.7894   1.1382 -1.914298 2.317033 
1 1 1   21   13   23 o   8.5124   1.1957   77.742   19.613   74.749   28.416   80.465   27.105   8.3317   1.7604   8.6931   1.6186 -0.3613720 2.391403 
1 1 1   21   13   24 o   6.1710   1.3210   39.060   18.954   59.049   26.604   18.456   27.010   7.3696   1.8166   4.9725   1.9183 2.397129 2.641914 
1 1 1   21   13   25 o   21.655   0.7959  479.340   34.356  435.871   48.666  522.526   48.508   20.654   1.1781   22.657   1.0705 -2.002151 1.591827 
1 1 1   21   13   26 o   15.458   0.8182  244.212   22.993  244.466   42.454  244.106   27.351   15.392   1.3791   15.523   0.8810 -0.1312799 1.636466 
1 1 1   21   13   27 o   6.7995   1.5125   49.903   20.037   0.0000   0.0000   49.903   20.037  ?   ?    6.7995   1.5125      ?      ? 
1 1 1   21   13   28 o   13.892   0.8905  196.223   24.740   0.0000   0.0000  196.223   24.740  ?   ?    13.892   0.8905      ?      ? 
1 1 1   21   13   29 o   6.0666   1.5430   40.353   18.764   0.0000   0.0000   40.353   18.764  ?   ?    6.0666   1.5430      ?      ? 
1 1 1   21   13   30 o   9.4727   0.9660   89.967   17.356  107.647   30.737   81.691   21.030   10.070   1.5262   8.8753   1.1847 1.194838 1.932032 
1 1 1   21   13   31 f   7.7559   1.1617   72.032   17.215   87.115   21.674   46.254   28.335   9.1386   1.1859   6.3731   1.9981 2.765528 2.323467 
1 1 1   21   13   32 o   4.5834   1.1683   4.9320   15.464 -16.5835   19.113   45.712   26.314   2.8552   1.3369   6.3116   1.9163 -3.456424 2.336534 
1 1 1   21   13   33 o   5.3839   1.2601   32.179   15.610   33.778   19.732   29.503   25.520   5.4787   1.6585   5.2890   1.8976 0.1896768 2.520274 
1 1 1   21   13   34 o   11.323   0.6843  133.382   15.487  127.911   21.858  138.897   21.946   11.082   0.9862   11.565   0.9488 -0.4832964 1.368545 
1 1 1   21   13   35 o   5.3725   1.0923   33.296   12.969   20.743   18.388   45.721   18.295   4.4472   1.6088   6.2979   1.4779 -1.850692 2.184599 
1 1 1   21   13   36 o   2.8910   0.9202  -4.9176   11.239  -8.5407   15.937  -1.3323   15.853   2.7489   1.2638   3.0332   1.3379 -0.2843580 1.840467 
1 1 1   21   13   37 o   4.2359   1.0886   19.177   11.926   16.928   16.401   21.702   17.375   4.0595   1.5108   4.4122   1.5676 -0.3527498 2.177110 
1 1 1   21   13   38 o   3.3684   1.0048   5.9675   11.569   6.0785   15.839   5.8407   16.938   3.3372   1.4018   3.3995   1.4399 -0.6232214E-01 2.009589 
1 1 1   21   13   39 o   3.4260   1.0012   3.0376   12.410 -14.2336   17.514   20.453   17.587   2.6379   1.2488   4.2141   1.5652 -1.576201 2.002379 
1 1 1   21   14    0 f   11.221   0.7238  123.446   15.481  137.678   26.847  116.355   18.949   11.683   1.1490   10.759   0.8806 0.9234953 1.447642 
1 1 1   21   14    1 o   37.864   0.7417  1480.70   52.288  1340.39   90.239  1551.62   64.156   36.425   1.2387   39.303   0.8162 -2.878326 1.483422 
1 1 1   21   14    2 o   23.130   0.5248  536.969   24.277  537.274   34.289  536.663   34.376   23.136   0.7410   23.123   0.7433 0.1343346E-01 1.049586 
1 1 1   21   14    3 o   15.505   0.5640  241.252   17.462  260.066   25.055  223.480   24.351   16.094   0.7784   14.916   0.8163 1.177957 1.127929 
1 1 1   21   14    4 o   24.154   0.5334  586.938   25.695  540.091   36.501  632.960   36.178   23.192   0.7869   25.116   0.7202 -1.923241 1.066758 
1 1 1   21   14    5 o   34.925   0.5739  1225.11   40.080  1242.99   56.643  1207.18   56.721   35.181   0.8050   34.668   0.8181 0.5129204 1.147720 
1 1 1   21   14    6 o   4.9217   1.0417   24.738   11.232   30.358   15.687   18.828   16.088   5.3790   1.4326   4.4643   1.5127 0.9147162 2.083383 
1 1 1   21   14    7 o   27.008   0.5386  732.435   29.092  730.155   41.224  734.697   41.061   26.966   0.7644   27.050   0.7590 -0.8452988E-01 1.077185 
1 1 1   21   14    8 o   20.644   0.5370  428.017   22.172  429.751   31.485  426.312   31.227   20.685   0.7611   20.602   0.7579 0.8257103E-01 1.074050 
1 1 1   21   14    9 o   27.545   0.5490  762.412   30.241  773.446   42.908  751.521   42.629   27.743   0.7733   27.346   0.7794 0.3971043 1.097953 
1 1 1   21   14   10 o   10.470   0.6697  110.446   14.019  114.618   19.930  106.360   19.723   10.667   0.9342   10.273   0.9599 0.3935013 1.339481 
1 1 1   21   14   11 o   12.215   0.6327  150.602   15.401  163.800   21.655  137.094   21.907   12.762   0.8484   11.668   0.9388 1.094069 1.265365 
1 1 1   21   14   12 f   38.106   0.6065  1461.59   46.155  1366.48   65.161  1557.35   65.386   36.854   0.8840   39.357   0.8307 -2.503799 1.213074 
1 1 1   21   14   13 o   19.855   0.5508  396.357   21.872  393.509   31.056  399.160   30.808   19.783   0.7849   19.926   0.7731 -0.1431904 1.101686 
1 1 1   21   14   14 o   47.464   0.6766  2273.57   64.222  2254.20   91.016  2292.78   90.632   47.260   0.9629   47.668   0.9507 -0.4082375 1.353141 
1 1 1   21   14   15 o   9.4274   0.7841   92.197   14.411   73.085   21.209  108.586   19.640   8.4816   1.2503   10.373   0.9467 -1.891553 1.568271 
1 1 1   21   14   16 o   9.8997   0.7768  102.051   14.940   81.273   22.303  118.962   20.122   8.9418   1.2471   10.858   0.9266 -1.915924 1.553681 
1 1 1   21   14   17 o   29.235   0.6963  873.665   38.171  834.538   65.963  893.364   46.804   28.682   1.1499   29.789   0.7856 -1.107216 1.392652 
1 1 1   21   14   18 o   25.529   0.6753  656.727   32.624  663.391   56.188  653.339   40.069   25.585   1.0981   25.473   0.7865 0.1122055 1.350686 
1 1 1   21   14   19 o   4.4705   1.1938   14.401   13.969   20.646   24.031   11.213   17.167   4.9569   1.8319   3.9841   1.5314 0.9728057 2.387693 
1 1 1   21   14   20 o   25.754   0.6990  685.705   33.646  627.564   57.800  715.504   41.379   24.854   1.1628   26.655   0.7762 -1.800337 1.398061 
1 1 1   21   14   21 o   14.050   0.8027  214.038   20.499  164.663   35.002  239.816   25.291   12.679   1.3803   15.420   0.8201 -2.740832 1.605497 
1 1 1   21   14   22 o   14.250   0.6378  204.742   18.153  218.598   26.403  192.320   24.998   14.707   0.8976   13.793   0.9062 0.9136496 1.275522 
1 1 1   21   14   23 o   9.5462   1.0087   96.723   17.879  101.546   22.560   88.577   29.319   9.9873   1.1294   9.1052   1.6716 0.8820562 2.017377 
1 1 1   21   14   24 o   9.0321   0.9857   80.109   17.283   68.606   21.503  101.103   29.049   8.1736   1.3154   9.8905   1.4685 -1.716868 1.971492 
1 1 1   21   14   25 f   18.674   0.7059  344.585   25.541  317.393   31.845  393.617   42.763   17.699   0.8996   19.650   1.0881 -1.951502 1.411855 
1 1 1   21   14   26 o   14.365   0.8218  200.666   21.869  240.111   40.647  184.597   25.944   15.255   1.3323   13.475   0.9627 1.779688 1.643668 
1 1 1   21   14   27 o   15.669   0.8609  249.161   26.978   0.0000   0.0000  249.161   26.978  ?   ?    15.669   0.8609      ?      ? 
1 1 1   21   14   28 o   11.678   1.0012  139.574   23.383   0.0000   0.0000  139.574   23.383  ?   ?    11.678   1.0012      ?      ? 
1 1 1   21   14   29 o   11.803   0.8543  146.799   19.018  137.014   32.162  152.061   23.583   11.419   1.4083   12.186   0.9676 -0.7670975 1.708643 
1 1 1   21   14   30 o   6.5203   1.2093   49.732   15.996   36.818   26.667   56.991   19.992   5.8141   1.9476   7.2265   1.4339 -1.412410 2.418520 
1 1 1   21   14   31 f   8.1451   1.1315   74.944   17.465   81.662   22.358   64.429   27.972   8.8113   1.2687   7.4788   1.8739 1.332495 2.263029 
1 1 1   21   14   32 f   11.763   0.9007  152.606   19.531  165.979   24.168  127.427   33.162   12.680   0.9530   10.846   1.5288 1.833742 1.801462 
1 1 1   21   14   33 o   3.8796   1.0545   1.2725   14.891   28.387   19.091 -40.8442   23.794   5.0646   1.6459   2.6946   1.3187 2.370053 2.109038 
1 1 1   21   14   34 o   8.6481   0.8349   81.770   13.707   62.940   19.570   99.906   19.205   7.5245   1.3500   9.7717   0.9827 -2.247182 1.669790 
1 1 1   21   14   35 o   4.7517   1.0815   25.584   12.080   17.097   17.498   33.312   16.697   4.1587   1.5580   5.3448   1.5005 -1.186080 2.163042 
1 1 1   21   14   36 o   3.4703   0.9864   5.3032   11.396   18.104   15.988  -7.9188   16.248   4.1473   1.5002   2.7933   1.2813 1.354005 1.972866 
1 1 1   21   14   37 o   5.3023   1.0743   33.996   12.694   47.032   17.784   20.455   18.125   6.2943   1.4435   4.3104   1.5914 1.983857 2.148515 
1 1 1   21   14   38 o   4.6903   1.0356   21.900   12.730   0.6769   17.182   47.729   18.955   3.1574   1.3928   6.2232   1.5330 -3.065799 2.071197 
1 1 1   21   15    0 o   23.504   0.6642  580.470   28.752  487.880   49.497  627.624   35.323   21.996   1.1251   25.011   0.7061 -3.014915 1.328339 
1 1 1   21   15    1 o   24.765   0.6491  624.905   30.096  592.855   52.100  640.956   36.870   24.257   1.0739   25.273   0.7294 -1.016066 1.298228 
1 1 1   21   15    2 o   42.746   0.7614  1841.50   61.449  1840.19  106.055  1842.16   75.394   42.681   1.2424   42.811   0.8805 -0.1302223 1.522815 
1 1 1   21   15    3 o   30.224   0.6756  925.745   38.408  899.268   66.310  939.114   47.117   29.865   1.1102   30.584   0.7703 -0.7195663 1.351239 
1 1 1   21   15    4 o   13.012   0.7008  163.705   17.275  191.382   30.618  150.780   20.923   13.775   1.1113   12.248   0.8541 1.526888 1.401643 
1 1 1   21   15    5 o   17.368   0.6735  307.679   21.807  292.265   38.060  315.212   26.607   17.018   1.1182   17.718   0.7509 -0.6996479 1.346920 
1 1 1   21   15    6 o   19.278   0.6585  377.499   23.815  364.233   41.247  384.133   29.169   18.998   1.0856   19.557   0.7457 -0.5588951 1.317015 
1 1 1   21   15    7 o   15.446   0.5526  239.818   17.066  236.699   24.256  242.876   24.017   15.346   0.7903   15.546   0.7724 -0.2007113 1.105102 
1 1 1   21   15    8 o   9.7716   0.6996   96.968   13.547   82.810   19.297  110.728   19.024   9.0568   1.0653   10.486   0.9071 -1.429618 1.399183 
1 1 1   21   15    9 o   10.757   0.6823  115.855   14.630  129.291   21.631  104.527   19.862   11.329   0.9547   10.184   0.9751 1.144157 1.364679 
1 1 1   21   15   10 o   16.049   0.5681  258.267   18.210  269.968   26.626  247.983   24.961   16.389   0.8123   15.709   0.7945 0.6797609 1.136223 
1 1 1   21   15   11 f   12.529   0.6472  160.285   15.985  138.415   23.552  178.965   21.766   11.716   1.0051   13.341   0.8157 -1.624962 1.294468 
1 1 1   21   15   12 o   15.756   0.7136  259.653   20.875  224.883   35.719  277.690   25.726   14.894   1.1991   16.617   0.7741 -1.722202 1.427237 
1 1 1   21   15   13 o   13.347   0.7571  182.753   18.817  172.986   32.860  187.518   22.953   13.048   1.2592   13.645   0.8411 -0.5966911 1.514228 
1 1 1   21   15   14 o   19.318   0.6749  372.609   24.691  389.295   42.801  364.287   30.227   19.611   1.0913   19.025   0.7944 0.5861511 1.349797 
1 1 1   21   15   15 o   34.715   0.7177  1212.43   47.008  1236.49   81.627  1200.49   57.499   34.909   1.1691   34.520   0.8328 0.3889542 1.435448 
1 1 1   21   15   16 o   26.866   0.6831  729.129   34.561  729.269   59.953  729.059   42.296   26.822   1.1176   26.910   0.7859 -0.8827972E-01 1.366269 
1 1 1   21   15   17 o   11.304   0.8653  133.901   17.978  119.241   31.559  140.945   21.874   10.792   1.4622   11.816   0.9256 -1.024007 1.730549 
1 1 1   21   15   18 o   13.247   0.6470  178.348   17.001  165.793   25.144  188.922   23.076   12.805   0.9818   13.689   0.8429 -0.8837814 1.293931 
1 1 1   21   15   19 o   6.8378   1.0129   50.790   13.583   34.769   20.210   63.988   18.344   5.7385   1.6639   7.9370   1.1556 -2.198524 2.025841 
1 1 1   21   15   20 o   5.0399   1.1608   25.206   13.412   29.494   19.980   21.689   18.096   5.3480   1.6780   4.7317   1.6043 0.6162233 2.321511 
1 1 1   21   15   21 o   7.0676   1.0364   53.369   14.147   49.545   20.587   56.791   19.472   6.8029   1.5480   7.3323   1.3785 -0.5293946 2.072764 
1 1 1   21   15   22 o   6.5687   1.2457   46.968   16.565   49.745   21.340   42.759   26.275   6.8029   1.5960   6.3346   1.9130 0.4683757 2.491326 
1 1 1   21   15   23 o   5.9268   1.2417   37.792   15.746   41.006   20.504   33.171   24.583   6.1672   1.6356   5.6864   1.8687 0.4808526 2.483361 
1 1 1   21   15   24 o   16.356   0.7169  270.163   22.589  265.295   28.257  278.782   37.598   16.188   0.8728   16.525   1.1376 -0.3361816 1.433845 
1 1 1   21   15   25 o   8.4636   1.0877   74.230   17.488   69.485   22.005   82.367   28.813   8.2068   1.3407   8.7204   1.7132 -0.5136623 2.175397 
1 1 1   21   15   26 o   10.120   0.9946   98.105   18.394  127.472   35.515   87.339   21.503   11.016   1.6120   9.2247   1.1655 1.791187 1.989188 
1 1 1   21   15   27 o   11.809   0.9688  142.432   22.880   0.0000   0.0000  142.432   22.880  ?   ?    11.809   0.9688      ?      ? 
1 1 1   21   15   28 o   12.014   0.9785  147.805   23.511   0.0000   0.0000  147.805   23.511  ?   ?    12.014   0.9785      ?      ? 
1 1 1   21   15   29 o   14.879   0.7854  238.304   21.643  201.228   36.736  258.014   26.785   13.851   1.3261   15.907   0.8419 -2.055889 1.570810 
1 1 1   21   15   30 f   4.4896   1.2056   15.234   14.333   26.701   24.802   9.4836   17.563   5.1610   1.8683   3.8183   1.5244 1.342612 2.411284 
1 1 1   21   15   31 o   9.6856   0.9526   92.643   17.775   73.305   21.887  130.098   30.461   8.3188   1.3155   11.052   1.3781 -2.733453 1.905162 
1 1 1   21   15   32 o   4.1080   1.1884   10.536   15.186   12.967   18.895   6.0995   25.521   4.0696   1.5948   4.1463   1.7624 -0.7665348E-01 2.376848 
1 1 1   21   15   33 o   4.6450   1.2110   18.776   15.013   8.8263   19.369   33.749   23.761   3.8457   1.5767   5.4442   1.8384 -1.598494 2.421905 
1 1 1   21   15   34 o   5.2314   1.0264   30.667   12.370   49.506   17.557   12.097   17.431   6.6051   1.3738   3.8578   1.5255 2.747270 2.052887 
1 1 1   21   15   35 o   7.8093   0.8479   66.208   13.239   68.035   18.743   64.389   18.704   7.9254   1.1825   7.6933   1.2156 0.2320504 1.695848 
1 1 1   21   15   36 o   4.1140   1.1109   14.609   12.805   6.4640   16.492   26.974   20.319   3.4310   1.4351   4.7971   1.6962 -1.366118 2.221852 
1 1 1   21   15   37 o   7.8087   1.0286   71.240   15.258   66.217   19.751   78.675   24.028   7.5408   1.3596   8.0767   1.5437 -0.5359430 2.057118 
1 1 1   21   15   38 o   6.9677   1.0974   41.179   15.669   13.939   18.043  124.742   31.602   3.8321   1.5398   10.103   1.5639 -6.271354 2.194700 
1 1 1   21   16    0 o   23.416   0.5137  550.313   24.049  571.657   34.206  529.453   33.817   23.866   0.7166   22.966   0.7362 0.9001942 1.027440 
1 1 1   21   16    1 o   23.144   0.5172  537.653   23.918  508.114   33.550  568.182   34.107   22.496   0.7457   23.792   0.7168 -1.296221 1.034322 
1 1 1   21   16    2 o   9.5597   0.6910   92.124   13.189   90.604   19.132   93.500   18.207   9.4822   1.0088   9.6371   0.9446 -0.1549225 1.382044 
1 1 1   21   16    3 o   26.235   0.5303  691.317   27.827  693.422   39.431  689.229   39.277   26.275   0.7504   26.196   0.7497 0.7945633E-01 1.060688 
1 1 1   21   16    4 o   18.876   0.5318  357.586   20.060  378.207   28.845  338.270   27.917   19.404   0.7433   18.349   0.7607 1.055025 1.063557 
1 1 1   21   16    5 o   29.174   0.6745  854.125   36.883  867.607   64.837  847.675   44.846   29.305   1.1062   29.042   0.7721 0.2627678 1.349037 
1 1 1   21   16    6 o   16.843   0.7072  284.326   21.511  290.142   40.441  282.032   25.402   16.933   1.1942   16.753   0.7581 0.1790733 1.414491 
1 1 1   21   16    7 o   6.5327   1.1674   48.513   14.497   29.330   29.526   54.607   16.641   5.7136   2.0421   7.3519   1.1317 -1.638355 2.334721 
1 1 1   21   16    8 o   12.079   0.8590  146.733   20.751   0.0000   0.0000  146.733   20.751  ?   ?    12.079   0.8590      ?      ? 
1 1 1   21   16    9 o   31.762   0.7923  1013.97   50.332   0.0000   0.0000  1013.97   50.332  ?   ?    31.762   0.7923      ?      ? 
1 1 1   21   16   10 o   35.115   0.8214  1240.72   57.690   0.0000   0.0000  1240.72   57.690  ?   ?    35.115   0.8214      ?      ? 
1 1 1   21   16   11 o   14.834   0.8187  221.523   24.289   0.0000   0.0000  221.523   24.289  ?   ?    14.834   0.8187      ?      ? 
1 1 1   21   16   12 o   15.188   0.8179  232.239   24.844   0.0000   0.0000  232.239   24.844  ?   ?    15.188   0.8179      ?      ? 
1 1 1   21   16   13 o   14.564   0.7069  212.681   19.659  219.912   33.409  208.851   24.314   14.731   1.1340   14.398   0.8444 0.3325291 1.413833 
1 1 1   21   16   14 o   9.1834   0.7882   85.955   14.379   80.079   21.123   91.029   19.629   8.8809   1.1892   9.4860   1.0346 -0.6051569 1.576302 
1 1 1   21   16   15 o   21.559   0.5566  468.135   23.989  461.206   34.303  474.768   33.560   21.400   0.8015   21.718   0.7726 -0.3177452 1.113247 
1 1 1   21   16   16 o   15.121   0.5989  229.875   18.087  246.117   26.346  215.397   24.875   15.626   0.8430   14.617   0.8509 1.008788 1.197800 
1 1 1   21   16   17 o   11.705   0.6770  138.018   15.823  146.647   23.185  130.496   21.647   12.046   0.9624   11.364   0.9524 0.6814661 1.353985 
1 1 1   21   16   18 o   19.165   0.5721  371.236   21.861  346.060   31.364  395.022   30.487   18.524   0.8466   19.806   0.7697 -1.281586 1.144150 
1 1 1   21   16   19 o   15.121   0.6103  230.754   18.445  232.907   26.619  228.765   25.582   15.187   0.8764   15.056   0.8496 0.1312342 1.220590 
1 1 1   21   16   20 o   8.0372   0.9490   67.727   14.690   62.713   22.136   71.674   19.638   7.6842   1.4941   8.3901   1.1703 -0.7058887 1.897913 
1 1 1   21   16   21 o   6.6611   1.0609   48.342   13.816   39.005   20.564   56.023   18.652   6.0328   1.6547   7.2895   1.3283 -1.256758 2.121880 
1 1 1   21   16   22 o   16.542   0.7076  271.561   22.720  253.276   28.460  303.685   37.724   15.816   0.8997   17.268   1.0923 -1.452090 1.415134 
1 1 1   21   16   23 o   18.647   0.7047  351.166   25.337  345.440   31.751  361.207   42.042   18.476   0.8592   18.817   1.1171 -0.3407249 1.409327 
1 1 1   21   16   24 o   6.9669   1.2181   51.194   16.537   44.567   20.973   62.085   26.888   6.4079   1.6321   7.5258   1.8088 -1.117931 2.436257 
1 1 1   21   16   25 o   8.5539   1.3367   81.454   22.003   76.267   34.285   85.087   28.690   8.2458   2.0794   8.8620   1.6802 -0.6162367 2.673338 
1 1 1   21   16   26 o   18.897   0.7600  372.085   26.168  351.580   47.365  381.094   31.394   18.413   1.2862   19.380   0.8100 -0.9668388 1.519941 
1 1 1   21   16   27 o   4.2017   1.5919   14.481   18.384   0.0000   0.0000   14.481   18.384  ?   ?    4.2017   1.5919      ?      ? 
1 1 1   21   16   28 o   7.8882   1.2436   64.823   19.619   0.0000   0.0000   64.823   19.619  ?   ?    7.8882   1.2436      ?      ? 
1 1 1   21   16   29 o   5.2253   1.1542   30.726   14.750   7.0248   25.294   42.940   18.158   4.2206   1.7721   6.2300   1.4793 -2.009491 2.308383 
1 1 1   21   16   30 o   5.0121   1.2001   27.021   14.725   14.814   24.609   33.829   18.378   4.5146   1.8038   5.5096   1.5836 -0.9950027 2.400287 
1 1 1   21   16   31 f   6.7396   1.2105   53.183   16.264   58.062   20.857   45.613   25.980   7.2160   1.4943   6.2632   1.9047 0.9527903 2.420919 
1 1 1   21   16   32 o   5.9850   1.2660   38.770   15.979   29.368   19.917   55.753   26.768   5.1309   1.6818   6.8390   1.8928 -1.708123 2.531992 
1 1 1   21   16   33 o   5.6095   1.2358   38.173   15.491   43.184   19.207   28.846   26.203   6.0831   1.5686   5.1358   1.9100 0.9473138 2.471518 
1 1 1   21   16   34 o   4.2506   1.1464   7.8914   13.795  -5.7902   16.648   37.873   24.644   2.9214   1.3233   5.5799   1.8723 -2.658443 2.292726 
1 1 1   21   16   35 o   6.3579   1.1387   40.667   14.407   23.306   17.274   80.337   26.112   4.5356   1.5666   8.1803   1.6529 -3.644630 2.277373 
1 1 1   21   16   36 f   2.7939   0.9319 -12.6540   12.644 -10.8800   15.262 -16.5361   22.578   2.5643   1.1987   3.0235   1.4272 -0.4592121 1.863855 
1 1 1   21   16   37 o   7.5511   1.2100   71.407   16.272   70.180   18.847   74.996   32.246   7.9078   1.1917   7.1944   2.1063 0.7134018 2.420084 
1 1 1   21   17    0 o   14.381   0.5562  207.537   15.980  214.740   23.281  201.122   21.973   14.615   0.7965   14.146   0.7766 0.4691858 1.112451 
1 1 1   21   17    1 o   15.830   0.5402  251.808   17.098  252.703   24.460  250.953   23.910   15.857   0.7713   15.804   0.7565 0.5349350E-01 1.080320 
1 1 1   21   17    2 o   19.411   0.5315  378.746   20.593  375.974   30.016  381.211   28.305   19.341   0.7760   19.481   0.7265 -0.1402950 1.062956 
1 1 1   21   17    3 o   16.727   0.6909  288.683   21.178  264.941   37.760  299.578   25.580   16.186   1.1665   17.269   0.7406 -1.083323 1.381735 
1 1 1   21   17    4 o   20.080   0.6554  404.070   24.564  411.270   43.554  400.711   29.746   20.186   1.0788   19.973   0.7447 0.2123680 1.310871 
1 1 1   21   17    5 o   8.1273   0.8762   63.359   13.830   82.668   23.191   52.701   17.228   9.0347   1.2834   7.2198   1.1931 1.814850 1.752360 
1 1 1   21   17    6 o   11.311   0.7390  126.590   16.071  137.798   27.202  120.580   19.919   11.677   1.1648   10.945   0.9099 0.7313776 1.478077 
1 1 1   21   17    7 o   10.184   0.7791  101.321   15.217  116.869   26.178   93.386   18.701   10.744   1.2183   9.6254   0.9714 1.118139 1.558196 
1 1 1   21   17    8 o   4.5850   1.1401   16.434   12.522   28.612   21.814   10.449   15.293   5.3652   1.7602   3.8047   1.4494 1.560532 2.280137 
1 1 1   21   17    9 o   26.644   0.6494  701.796   32.837  760.318   57.126  672.918   40.129   27.425   1.0415   25.863   0.7758 1.562302 1.298700 
1 1 1   21   17   10 o   24.731   0.6854  616.731   31.298  619.413   56.407  615.538   37.620   24.725   1.1407   24.738   0.7604 -0.1222229E-01 1.370871 
1 1 1   21   17   11 o   23.275   0.6739  536.214   29.094  575.237   52.822  519.219   34.859   23.833   1.1082   22.717   0.7672 1.115599 1.347862 
1 1 1   21   17   12 o   13.311   0.8379  189.751   19.282  159.460   36.752  201.257   22.650   12.483   1.4720   14.138   0.8010 -1.654527 1.675864 
1 1 1   21   17   13 o   19.532   0.7127  389.596   25.307  376.299   46.371  395.235   30.200   19.246   1.2047   19.818   0.7620 -0.5716228 1.425441 
1 1 1   21   17   14 o   10.828   0.9020  117.700   17.346  123.032   33.644  115.769   20.244   10.949   1.5364   10.707   0.9454 0.2427139 1.803932 
1 1 1   21   17   15 o   18.342   0.7156  335.926   24.059  351.480   44.349  329.441   28.639   18.598   1.1923   18.086   0.7917 0.5119400 1.431233 
1 1 1   21   17   16 o   21.506   0.7023  465.648   27.930  473.571   50.346  462.125   33.568   21.592   1.1659   21.421   0.7835 0.1710587 1.404698 
1 1 1   21   17   17 o   18.101   0.7154  321.936   23.990  357.621   43.970  306.810   28.627   18.756   1.1721   17.445   0.8205 1.310755 1.430771 
1 1 1   21   17   18 o   11.002   1.0455  139.792   18.584   99.248   35.075  155.616   21.913   9.5920   1.8955   12.412   0.8827 -2.819956 2.090993 
1 1 1   21   17   19 o   12.979   0.6534  170.375   16.947  170.459   24.499  170.298   23.467   12.979   0.9438   12.979   0.9040 -0.1659393E-03 1.306883 
1 1 1   21   17   20 o   4.4489   1.0936   16.066   13.273  -1.6653   19.803   30.529   17.885   3.5234   1.5257   5.3744   1.5673 -1.850946 2.187242 
1 1 1   21   17   21 o   12.740   0.6669  164.316   16.981  171.300   24.575  157.936   23.490   12.998   0.9453   12.482   0.9410 0.5165644 1.333806 
1 1 1   21   17   22 o   17.634   0.8486  316.542   29.769  333.760   44.918  303.056   39.753   18.045   1.2446   17.224   1.1540 0.8205032 1.697294 
1 1 1   21   17   23 o   14.129   0.9353  204.828   26.185  212.359   40.129  199.243   34.556   14.329   1.4003   13.929   1.2404 0.3997955 1.870654 
1 1 1   21   17   24 o   10.940   0.8771  122.326   18.576  119.774   23.400  126.677   30.550   10.825   1.0809   11.056   1.3816 -0.2316589 1.754127 
1 1 1   21   17   25 o   4.5056   1.2570   5.7722   15.460   33.145   30.389  -3.7857   17.957   5.7783   2.0710   3.2330   1.4251 2.545315 2.513963 
1 1 1   21   17   26 o   7.7767   1.2380   61.893   17.201   80.910   33.204   54.917   20.110   8.4422   1.9977   7.1111   1.4628 1.331037 2.476009 
1 1 1   21   17   27 o   12.668   0.9314  164.174   23.598   0.0000   0.0000  164.174   23.598  ?   ?    12.668   0.9314      ?      ? 
1 1 1   21   17   28 o   12.363   0.8921  173.263   19.558  127.044   33.955  196.212   23.927   10.874   1.5612   13.851   0.8637 -2.976505 1.784222 
1 1 1   21   17   29 o   4.3520   1.1338   13.217   15.133 -13.6099   23.767   31.511   19.626   3.3584   1.5438   5.3456   1.6608 -1.987192 2.267524 
1 1 1   21   17   30 f   3.9673   1.1647   7.6912   15.092   6.6328   23.117   8.4773   19.923   4.0300   1.6932   3.9046   1.5998 0.1254466 2.329432 
1 1 1   21   17   31 o   6.0191   1.2632   42.932   16.380   47.836   20.745   34.813   26.693   6.4623   1.6108   5.5759   1.9462 0.8864508 2.526348 
1 1 1   21   17   32 o   10.753   0.9280  129.800   18.517  140.400   23.039  110.456   31.123   11.573   0.9954   9.9329   1.5666 1.640234 1.856097 
1 1 1   21   17   33 o   5.7083   1.2381   35.730   15.160   25.446   18.744   55.184   25.780   4.7493   1.6324   6.6674   1.8619 -1.918081 2.476156 
1 1 1   21   17   34 o   8.0646   1.0370   65.040   15.682   35.547   19.111  125.838   27.439   5.4432   1.6287   10.686   1.2839 -5.242885 2.073903 
1 1 1   21   17   35 o   5.2703   1.1941   34.949   14.336   38.606   18.049   28.698   23.595   5.6325   1.5524   4.9081   1.8150 0.7244129 2.388282 
1 1 1   21   17   36 f   6.2268   1.1894   46.030   14.322   39.405   17.230   60.837   25.760   5.6769   1.4964   6.7766   1.8492 -1.099685 2.378775 
1 1 1   21   17   37 o   3.2290   1.0216   0.1754   12.686  -0.8833   15.357   2.4497   22.509   2.9207   1.3010   3.5373   1.5754 -0.6166310 2.043146 
1 1 1   21   18    0 o   23.093   0.6267  537.690   27.340  532.902   47.031  540.134   33.601   22.991   1.0228   23.194   0.7244 -0.2021141 1.253322 
1 1 1   21   18    1 o   4.7849   1.0977   18.688   11.908   35.524   20.574   10.208   14.602   5.8285   1.6757   3.7413   1.4185 2.087269 2.195409 
1 1 1   21   18    2 o   35.961   0.6914  1270.17   47.022  1402.49   82.752  1207.07   57.144   37.271   1.1101   34.651   0.8246 2.619846 1.382876 
1 1 1   21   18    3 f   25.667   0.6557  659.008   31.422  675.454   55.778  651.363   38.030   25.868   1.0781   25.465   0.7467 0.4038906 1.311461 
1 1 1   21   18    4 o   32.564   0.6855  1063.23   42.015  1086.02   73.355  1052.10   51.255   32.778   1.1190   32.349   0.7922 0.4296951 1.371014 
1 1 1   21   18    5 o   24.470   0.5303  602.360   25.935  585.500   37.036  618.582   36.329   24.131   0.7674   24.810   0.7321 -0.6784306 1.060625 
1 1 1   21   18    6 o   4.1851   1.0385   15.062   10.869   21.492   16.271   9.8809   14.606   4.6590   1.5198   3.7113   1.4159 0.9476712 2.077097 
1 1 1   21   18    7 o   2.8489   0.9019  -6.7341   10.573  -3.5492   15.582  -9.4516   14.393   3.0424   1.3347   2.6554   1.2135 0.3870175 1.803881 
1 1 1   21   18    8 o   19.461   0.5481  383.353   21.196  342.154   30.464  422.012   29.510   18.433   0.8263   20.489   0.7201 -2.055470 1.096106 
1 1 1   21   18    9 o   12.341   0.6322  154.541   15.503  141.257   22.577  166.393   21.326   11.829   0.9543   12.853   0.8296 -1.024200 1.264485 
1 1 1   21   18   10 o   13.293   0.6111  178.340   16.187  175.577   23.839  180.703   22.050   13.193   0.9035   13.394   0.8231 -0.2010775 1.222233 
1 1 1   21   18   11 o   18.933   0.5555  360.481   20.995  367.147   30.737  354.650   28.746   19.094   0.8049   18.772   0.7657 0.3214798 1.110903 
1 1 1   21   18   12 o   21.438   0.5521  462.722   23.660  461.767   34.031  463.616   32.916   21.414   0.7946   21.462   0.7669 -0.4792786E-01 1.104280 
1 1 1   21   18   13 f   26.902   0.5556  729.527   29.860  703.560   42.677  754.431   41.794   26.428   0.8074   27.377   0.7633 -0.9493618 1.111102 
1 1 1   21   18   14 o   20.026   0.5599  403.429   22.409  421.307   32.355  386.948   31.067   20.452   0.7910   19.600   0.7925 0.8519783 1.119711 
1 1 1   21   18   15 o   29.106   0.5663  853.700   32.958  840.672   46.785  866.533   46.435   28.883   0.8099   29.329   0.7916 -0.4459114 1.132525 
1 1 1   21   18   16 o   5.8825   1.1646   41.210   15.380   5.1152   30.214   53.833   17.868   4.6059   1.9355   7.1590   1.2956 -2.553114 2.329102 
1 1 1   21   18   17 o   19.268   0.7122  371.381   25.207  388.543   46.284  364.145   30.055   19.531   1.1849   19.004   0.7907 0.5271187 1.424477 
1 1 1   21   18   18 o   14.718   0.7742  204.171   20.900  260.987   40.036  182.889   24.504   15.988   1.2521   13.449   0.9110 2.538762 1.548431 
1 1 1   21   18   19 o   15.537   0.8068  251.449   22.245  233.717   41.895  258.411   26.251   15.076   1.3894   15.997   0.8205 -0.9201307 1.613594 
1 1 1   21   18   20 o   13.344   0.8334  170.697   20.201  209.291   39.068  156.613   23.601   14.260   1.3699   12.427   0.9495 1.832339 1.666772 
1 1 1   21   18   21 o   17.416   0.7541  308.598   24.043  309.720   43.920  308.118   28.731   17.374   1.2640   17.457   0.8229 -0.8318520E-01 1.508227 
1 1 1   21   18   22 o   10.761   1.0662  119.506   22.609  125.877   35.482  115.150   29.337   10.970   1.6172   10.553   1.3900 0.4169168 2.132498 
1 1 1   21   18   23 o   19.356   0.8448  384.696   32.412  386.379   49.233  383.409   43.060   19.359   1.2716   19.353   1.1125 0.6273270E-02 1.689549 
1 1 1   21   18   24 o   19.964   0.8285  408.921   32.977  432.413   49.056  389.553   44.543   20.471   1.1982   19.456   1.1447 1.014763 1.657091 
1 1 1   21   18   25 o   5.5465   1.2556   18.906   17.113   65.071   30.366  -2.5805   20.716   7.5717   1.9821   3.5213   1.5420 4.050471 2.511238 
1 1 1   21   18   26 o   18.172   0.7947  358.296   26.036  298.101   46.110  386.470   31.546   16.854   1.3679   19.491   0.8092 -2.637020 1.589385 
1 1 1   21   18   27 o   4.0609   1.6060   11.576   19.324   0.0000   0.0000   11.576   19.324  ?   ?    4.0609   1.6060      ?      ? 
1 1 1   21   18   28 o   9.6800   1.1222  102.297   21.020   84.836   28.985  121.668   30.529   8.6787   1.7306   10.681   1.4291 -2.002610 2.244371 
1 1 1   21   18   29 o   5.0097   1.1264   16.432   17.184   54.872   23.460 -28.0618   25.240   6.9298   1.7045   3.0895   1.4730 3.840350 2.252755 
1 1 1   21   18   30 o   7.3882   1.2985   64.607   19.242   73.534   26.573   54.766   27.899   7.9974   1.7130   6.7790   1.9520 1.218386 2.596993 
1 1 1   21   18   31 f   5.5033   1.2154   36.096   15.098   41.995   18.688   25.010   25.620   6.0425   1.5414   4.9640   1.8796 1.078582 2.430851 
1 1 1   21   18   32 o   6.3948   1.2186   49.678   15.605   50.939   19.416   47.378   26.229   6.6231   1.5005   6.1665   1.9206 0.4566307 2.437244 
1 1 1   21   18   33 o   4.1936   1.1827   15.247   15.084   20.344   19.129   6.8684   24.528   4.4044   1.6331   3.9829   1.7112 0.4214084 2.365378 
1 1 1   21   18   34 o   4.3629   1.1764   19.652   13.532   19.094   16.257   20.910   24.414   4.1894   1.5132   4.5363   1.8017 -0.3469548 2.352810 
1 1 1   21   18   35 o   4.6925   1.1435   26.227   12.815   25.197   16.454   27.815   20.430   4.5961   1.5297   4.7888   1.7000 -0.1926937 2.286931 
1 1 1   21   18   36 o   10.920   0.7372  129.023   15.937  117.584   20.812  145.239   24.780   10.381   1.0024   11.460   1.0812 -1.078485 1.474384 
1 1 1   21   19    0 o   2.6276   0.8631 -13.3553   9.9736  -6.4996   17.769 -16.5085   12.051   3.1442   1.4001   2.1109   1.0096 1.033298 1.726121 
1 1 1   21   19    1 o   15.494   0.5444  242.699   16.781  220.544   24.182  263.277   23.305   14.803   0.8168   16.185   0.7200 -1.382254 1.088798 
1 1 1   21   19    2 o   25.770   0.5324  666.905   27.422  702.626   39.584  633.945   38.023   26.434   0.7487   25.107   0.7572 1.326721 1.064897 
1 1 1   21   19    3 o   22.080   0.5283  490.112   23.309  494.427   33.728  486.167   32.250   22.171   0.7606   21.990   0.7333 0.1814690 1.056544 
1 1 1   21   19    4 o   4.3632   1.0547   18.023   11.337   9.7439   18.097   23.371   14.545   3.9709   1.5594   4.7556   1.4204 -0.7847235 2.109319 
1 1 1   21   19    5 o   18.642   0.5347  349.297   19.922  356.443   28.765  342.709   27.619   18.824   0.7641   18.460   0.7481 0.3639545 1.069309 
1 1 1   21   19    6 o   12.469   0.6122  155.959   15.229  171.940   22.360  142.133   20.798   13.063   0.8558   11.875   0.8757 1.188262 1.224477 
1 1 1   21   19    7 o   23.602   0.5382  561.454   25.358  533.023   36.286  588.595   35.453   23.012   0.7884   24.192   0.7327 -1.180641 1.076347 
1 1 1   21   19    8 o   18.554   0.5494  346.952   20.336  339.372   29.650  353.685   27.944   18.357   0.8076   18.750   0.7452 -0.3928795 1.098848 
1 1 1   21   19    9 o   8.2613   0.8070   69.726   13.202   64.914   19.682   73.662   17.800   7.9907   1.2315   8.5319   1.0431 -0.5411692 1.613938 
1 1 1   21   19   10 o   14.925   0.5840  224.086   17.412  231.527   25.362  217.452   23.947   15.157   0.8366   14.692   0.8149 0.4650688 1.167934 
1 1 1   21   19   11 o   14.873   0.5875  223.097   17.421  220.526   25.583  225.320   23.788   14.788   0.8650   14.957   0.7952 -0.1695375 1.174964 
1 1 1   21   19   12 o   25.935   0.5495  676.571   28.487  703.694   41.035  651.340   39.578   26.436   0.7761   25.433   0.7781 1.002851 1.098995 
1 1 1   21   19   13 o   11.765   0.6606  139.419   15.502  145.287   22.939  134.487   21.032   11.990   0.9566   11.541   0.9112 0.4485493 1.321105 
1 1 1   21   19   14 o   13.091   0.6329  172.359   16.539  185.522   24.296  160.992   22.578   13.555   0.8962   12.627   0.8940 0.9275846 1.265881 
1 1 1   21   19   15 o   13.625   0.6338  187.480   17.216  188.880   25.428  186.295   23.393   13.667   0.9303   13.584   0.8611 0.8306789E-01 1.267597 
1 1 1   21   19   16 o   13.922   0.6274  195.609   17.448  200.287   25.430  191.449   23.982   14.076   0.9033   13.767   0.8710 0.3089056 1.254820 
1 1 1   21   19   17 o   16.907   0.5967  289.841   20.088  269.531   29.078  308.383   27.784   16.328   0.8904   17.485   0.7945 -1.156515 1.193334 
1 1 1   21   19   18 o   7.5701   0.9698   61.184   14.098   50.129   20.855   70.488   19.132   6.8272   1.5613   8.3130   1.1507 -1.485821 1.939549 
1 1 1   21   19   19 o   27.351   0.5679  755.449   31.055  762.951   44.610  748.396   43.258   27.480   0.8117   27.222   0.7945 0.2575417 1.135846 
1 1 1   21   19   20 o   4.5506   1.1386   19.236   13.025   15.390   19.334   22.433   17.626   4.3573   1.6366   4.7440   1.5834 -0.3867011 2.277229 
1 1 1   21   19   21 o   5.6354   1.2848   19.922   16.753   2.8250   19.761   63.606   31.587   3.7055   1.5616   7.5654   2.0407 -3.859878 2.569628 
1 1 1   21   19   22 o   12.271   0.9337  157.493   20.399  159.847   24.058  151.472   38.479   12.531   0.9599   12.011   1.6018 0.5202332 1.867446 
1 1 1   21   19   23 o   7.8114   1.4875   69.706   24.002   57.824   34.521   80.826   33.396   7.1578   2.1991   8.4650   2.0037 -1.307238 2.975057 
1 1 1   21   19   24 o   3.6642   1.6907 -18.4370   28.880 -18.4370   28.880   0.0000   0.0000   3.6642   1.6907  ?   ?       ?      ? 
1 1 1   21   19   25 o   10.260   1.2448  114.160   24.013  209.293   36.988   44.854   31.570   14.150   1.3070   6.3696   2.1188 7.780272 2.489525 
1 1 1   21   19   26 o   9.8185   1.1817  104.878   22.665  116.347   33.816   95.525   30.539   10.378   1.6292   9.2589   1.7122 1.119196 2.363494 
1 1 1   21   19   27 o   4.1290   1.7453   5.8162   24.801   0.0000   0.0000   5.8162   24.801  ?   ?    4.1290   1.7453      ?      ? 
1 1 1   21   19   28 o   9.4109   1.5605   96.246   29.372   0.0000   0.0000   96.246   29.372  ?   ?    9.4109   1.5605      ?      ? 
1 1 1   21   19   29 o   11.031   1.4117  131.343   31.144   0.0000   0.0000  131.343   31.144  ?   ?    11.031   1.4117      ?      ? 
1 1 1   21   19   30 o   3.9009   1.5626   10.988   18.521   0.0000   0.0000   10.988   18.521  ?   ?    3.9009   1.5626      ?      ? 
1 1 1   21   19   31 o   4.7778   1.8311   23.484   24.501   0.0000   0.0000   23.484   24.501  ?   ?    4.7778   1.8311      ?      ? 
1 1 1   21   19   32 o   4.4347   1.3051   13.785   18.810   21.784   29.843   8.5128   24.228   4.8309   1.9662   4.0385   1.7169 0.7923508 2.610275 
1 1 1   21   19   33 o   6.1502   1.2243   47.883   15.579   50.863   19.500   42.623   25.903   6.5358   1.5204   5.7646   1.9193 0.7711892 2.448571 
1 1 1   21   19   34 o   5.2106   1.2229   33.072   14.327   30.331   17.645   38.375   24.543   4.9829   1.5787   5.4384   1.8680 -0.4555664 2.445770 
1 1 1   21   19   35 o   4.0954   1.1127   18.203   12.672   18.719   16.272   17.409   20.201   4.0797   1.5075   4.1110   1.6369 -0.3131294E-01 2.225327 
1 1 1   21   20    0 o   4.8121   1.0640   23.513   11.375   22.011   15.860   25.104   16.324   4.6826   1.4981   4.9415   1.5112 -0.2588739 2.127923 
1 1 1   21   20    1 o   12.876   0.5695  168.167   14.552  150.174   21.101  184.487   20.096   12.208   0.8643   13.544   0.7419 -1.336588 1.138999 
1 1 1   21   20    2 o   29.252   0.5431  860.376   31.765  883.762   45.664  838.449   44.216   29.637   0.7704   28.868   0.7658 0.7687244 1.086280 
1 1 1   21   20    3 o   23.251   0.5287  544.243   24.546  535.234   35.560  552.441   33.923   23.063   0.7709   23.439   0.7236 -0.3764820 1.057359 
1 1 1   21   20    4 o   34.212   0.5713  1178.14   39.081  1215.38   55.869  1142.45   54.688   34.742   0.8041   33.681   0.8118 1.060635 1.142625 
1 1 1   21   20    5 o   19.063   0.5344  366.602   20.319  347.177   29.315  384.565   28.189   18.570   0.7893   19.555   0.7208 -0.9852734 1.068885 
1 1 1   21   20    6 o   22.471   0.5335  508.811   23.937  490.614   34.419  525.857   33.313   22.076   0.7795   22.865   0.7285 -0.7887745 1.066934 
1 1 1   21   20    7 o   15.400   0.5668  239.285   17.417  231.062   25.227  246.774   24.075   15.143   0.8330   15.658   0.7688 -0.5152035 1.133512 
1 1 1   21   20    8 f   25.428   0.5425  651.098   27.570  642.875   39.556  658.866   38.447   25.269   0.7827   25.588   0.7513 -0.3191700 1.084921 
1 1 1   21   20    9 o   10.548   0.6781  111.720   14.229  129.351   20.971   96.678   19.371   11.318   0.9264   9.7783   0.9905 1.540080 1.356227 
1 1 1   21   20   10 o   12.586   0.6204  159.062   15.571  169.531   23.129  150.383   21.059   12.961   0.8922   12.211   0.8623 0.7502012 1.240831 
1 1 1   21   20   11 o   12.644   0.6332  160.906   15.962  167.082   23.704  155.782   21.592   12.862   0.9214   12.427   0.8688 0.4357586 1.266417 
1 1 1   21   20   12 o   14.263   0.6031  205.611   17.148  199.656   25.061  210.854   23.514   14.063   0.8910   14.463   0.8129 -0.4004965 1.206119 
1 1 1   21   20   13 o   22.362   0.5538  504.871   24.725  482.222   35.475  526.265   34.479   21.867   0.8111   22.857   0.7542 -0.9897652 1.107615 
1 1 1   21   20   14 o   12.386   0.6507  156.346   15.978  143.205   23.562  167.533   21.741   11.890   0.9908   12.883   0.8438 -0.9930935 1.301444 
1 1 1   21   20   15 o   21.592   0.5601  470.862   24.132  457.835   35.034  482.625   33.289   21.300   0.8224   21.884   0.7606 -0.5833759 1.120190 
1 1 1   21   20   16 o   15.371   0.6059  239.057   18.570  235.023   27.206  242.576   25.410   15.242   0.8925   15.499   0.8197 -0.2568913 1.211772 
1 1 1   21   20   17 o   13.206   0.6858  176.907   18.109  175.186   25.343  178.702   25.886   13.141   0.9642   13.270   0.9753 -0.1290417 1.371512 
1 1 1   21   20   18 o   12.736   0.6918  164.718   17.617  160.438   24.917  168.996   24.911   12.568   0.9913   12.904   0.9653 -0.3360205 1.383621 
1 1 1   21   20   19 o   7.7252   1.0266   63.797   15.363   75.253   21.338   51.468   22.136   8.5619   1.2461   6.8886   1.6318 1.673378 2.053184 
1 1 1   21   20   20 f   14.194   0.8169  216.419   21.369  236.995   26.428  177.562   36.319   15.291   0.8642   13.098   1.3865 2.193277 1.633737 
1 1 1   21   20   21 o   10.363   1.0892  109.977   22.575  109.977   22.575   0.0000   0.0000   10.363   1.0892  ?   ?       ?      ? 
1 1 1   21   20   22 o   5.5768   1.6190   33.797   19.122   33.797   19.122   0.0000   0.0000   5.5768   1.6190  ?   ?       ?      ? 
1 1 1   21   20   23 o   9.8087   1.1383   99.316   22.330   99.316   22.330   0.0000   0.0000   9.8087   1.1383  ?   ?       ?      ? 
1 1 1   21   20   24 o   10.958   1.6780  129.169   36.773  129.169   36.773   0.0000   0.0000   10.958   1.6780  ?   ?       ?      ? 
1 1 1   21   20   25 o   4.2831   1.2902   1.3756   19.330   17.767   30.774  -9.3058   24.843   4.9776   2.0071   3.5886   1.6219 1.388995 2.580459 
1 1 1   21   20   26 o   23.012   0.7246  540.763   31.275  567.849   55.193  527.953   37.957   23.303   1.1842   22.720   0.8353 0.5826397 1.449199 
1 1 1   21   20   27 o   16.901   0.8174  316.898   24.818  253.372   43.492  347.572   30.221   15.378   1.4141   18.423   0.8202 -3.045115 1.634705 
1 1 1   21   20   28 o   3.9900   1.1720   8.2968   15.073   7.1480   24.527   8.9940   19.108   4.1206   1.7383   3.8594   1.5723 0.2611744 2.343929 
1 1 1   21   20   29 o   3.9564   1.1545   9.4435   14.509   5.0245   24.350   11.876   18.067   3.9875   1.7088   3.9253   1.5527 0.6225157E-01 2.308900 
1 1 1   21   20   30 o   8.7998   1.1801   83.383   20.770   0.0000   0.0000   83.383   20.770  ?   ?    8.7998   1.1801      ?      ? 
1 1 1   21   20   31 o   3.0523   1.4325 -16.3175   22.166   0.0000   0.0000 -16.3175   22.166  ?   ?    3.0523   1.4325      ?      ? 
1 1 1   21   20   32 o   4.9060   1.3018   23.061   18.257   45.404   27.616   5.7118   24.334   5.9188   1.9820   3.8932   1.6885 2.025623 2.603692 
1 1 1   21   20   33 o   4.1028   1.2046   5.0023   17.433   32.774   26.723 -15.5734   23.002   5.1273   1.9245   3.0782   1.4492 2.049152 2.409113 
1 1 1   21   20   34 o   5.2337   1.1425   31.614   16.578  -3.3783   24.338   61.902   22.643   3.4759   1.5844   6.9916   1.6465 -3.515764 2.285008 
1 1 1   21   21    0 f   21.788   0.6195  489.674   25.829  521.272   32.766  437.817   41.976   22.767   0.7196   20.809   1.0086 1.958271 1.238983 
1 1 1   21   21    1 o   25.634   0.6095  648.032   30.410  603.898   38.251  723.831   50.130   24.493   0.7809   26.776   0.9361 -2.283226 1.219031 
1 1 1   21   21    2 o   9.4498   0.7448   90.459   14.020   89.539   20.704   91.238   19.055   9.4001   1.1012   9.4995   1.0029 -0.9941101E-01 1.489500 
1 1 1   21   21    3 o   11.179   0.6734  126.946   14.965  114.996   21.617  137.943   20.738   10.663   1.0136   11.694   0.8867 -1.030990 1.346711 
1 1 1   21   21    4 o   11.020   0.6860  123.071   15.075  115.639   21.698  130.004   20.959   10.693   1.0146   11.348   0.9234 -0.6557264 1.371930 
1 1 1   21   21    5 o   12.896   0.6316  168.150   16.173  143.345   22.611  194.135   23.142   11.913   0.9490   13.879   0.8337 -1.966598 1.263210 
1 1 1   21   21    6 o   7.4188   0.8443   56.103   12.214   64.026   18.317   49.761   16.389   7.9419   1.1532   6.8957   1.2336 1.046195 1.688676 
1 1 1   21   21    7 o   10.379   0.6690  109.163   13.821  105.079   20.341  112.665   18.838   10.193   0.9978   10.566   0.8914 -0.3735523 1.338012 
1 1 1   21   21    8 o   20.823   0.5420  435.427   22.520  479.855   32.694  395.316   31.065   21.835   0.7487   19.812   0.7840 2.022661 1.084041 
1 1 1   21   21    9 o   24.154   0.5439  587.748   26.255  581.149   37.792  593.905   36.501   24.019   0.7867   24.289   0.7514 -0.2699261 1.087887 
1 1 1   21   21   10 o   29.619   0.5615  885.095   33.220  851.222   47.526  917.454   46.452   29.057   0.8178   30.180   0.7696 -1.123308 1.122962 
1 1 1   21   21   11 o   30.066   0.5624  910.552   33.804  939.120   48.727  884.047   46.935   30.520   0.7983   29.613   0.7925 0.9066601 1.124846 
1 1 1   21   21   12 o   13.016   0.6207  171.622   16.066  166.348   23.814  176.028   21.766   12.824   0.9284   13.208   0.8240 -0.3837309 1.241335 
1 1 1   21   21   13 o   5.8876   1.1131   37.053   13.391   40.250   18.945   33.860   18.931   6.1299   1.5456   5.6454   1.6022 0.4845524 2.226246 
1 1 1   21   21   14 o   6.0451   0.9408   38.134   14.084   76.378   19.246  -5.9620   20.666   8.6635   1.1108   3.4267   1.5187 5.236798 1.881538 
1 1 1   21   21   15 o   29.605   0.5761  885.554   34.104  869.030   48.340  901.928   48.120   29.327   0.8242   29.884   0.8051 -0.5569801 1.152154 
1 1 1   21   21   16 f   6.9934   1.1678   59.093   16.738   75.982   20.412   24.418   29.247   8.6220   1.1837   5.3648   2.0134 3.257190 2.335542 
1 1 1   21   21   17 o   13.728   0.7646  185.129   20.181  168.474   24.847  217.417   34.595   12.881   0.9645   14.576   1.1867 -1.695058 1.529240 
1 1 1   21   21   18 o   16.373   0.7311  267.519   22.981  253.975   28.423  293.093   39.056   15.824   0.8981   16.922   1.1540 -1.097756 1.462295 
1 1 1   21   21   19 o   10.840   1.0098  133.016   19.161  153.641   23.913   96.013   32.029   12.286   0.9732   9.3939   1.7697 2.891679 2.019614 
1 1 1   21   21   20 f   12.228   0.8550  157.713   19.572  165.244   24.172  143.377   33.349   12.733   0.9492   11.723   1.4224 1.009577 1.710010 
1 1 1   21   21   21 o   23.927   0.8154  581.537   39.021  581.537   39.021   0.0000   0.0000   23.927   0.8154  ?   ?       ?      ? 
1 1 1   21   21   22 o   14.557   0.8088  203.507   22.111  177.278   26.386  265.359   40.519   13.148   1.0035   15.967   1.2689 -2.819214 1.617698 
1 1 1   21   21   23 o   6.6511   1.2190   55.208   17.184   67.768   20.062   20.610   33.297   8.0615   1.2443   5.2407   2.0966 2.820756 2.438091 
1 1 1   21   21   24 o   14.041   0.8436  211.391   21.619  191.054   38.403  220.827   26.158   13.402   1.4328   14.680   0.8909 -1.278728 1.687188 
1 1 1   21   21   25 o   9.6749   1.1452  108.113   19.110   90.266   34.718  115.871   22.890   8.7879   2.0179   10.562   1.0836 -1.774088 2.290440 
1 1 1   21   21   26 o   9.1902   1.0526   84.069   18.265  114.420   33.180   70.874   21.878   10.222   1.6229   8.1583   1.3408 2.063844 2.105163 
1 1 1   21   21   27 o   8.3254   0.9423   76.361   14.950   91.774   20.814   59.938   21.486   9.3501   1.1131   7.3008   1.5209 2.049342 1.884650 
1 1 1   21   21   28 f   5.6725   1.2391   36.459   15.333   44.958   23.962   30.568   19.952   6.1542   1.8197   5.1908   1.6823 0.9634080 2.478233 
1 1 1   21   21   29 o   4.8294   1.2351   24.496   14.839   31.556   24.789   20.554   18.525   5.2307   1.8709   4.4281   1.6128 0.8025289 2.470146 
1 1 1   21   21   30 o   7.4788   1.1243   65.342   15.899   64.630   26.882   65.725   19.718   7.2118   1.8536   7.7459   1.2728 -0.5340858 2.248534 
1 1 1   21   21   31 o   8.4161   1.1557   84.189   18.960   65.004   26.180  105.350   27.496   7.1923   1.8188   9.6399   1.4262 -2.447637 2.311301 
1 1 1   21   21   32 o   3.5035   1.0844   3.0523   14.123   2.8198   17.930   3.4324   22.923   3.3309   1.4470   3.6761   1.6156 -0.3452482 2.168863 
1 1 1   21   21   33 o   7.4162   1.1196   64.627   15.729   52.595   19.707   85.746   26.108   6.5309   1.5347   8.3015   1.6306 -1.770606 2.239278 
1 1 1   21   22    0 o   14.636   0.6286  215.281   18.090  211.662   23.438  220.614   28.452   14.495   0.8085   14.776   0.9628 -0.2807322 1.257204 
1 1 1   21   22    1 o   19.111   0.6116  369.009   22.658  371.104   28.756  365.579   36.798   19.203   0.7487   19.019   0.9674 0.1837082 1.223293 
1 1 1   21   22    2 o   23.048   0.6254  545.040   27.726  572.490   35.250  500.509   44.897   23.852   0.7389   22.243   1.0092 1.609482 1.250832 
1 1 1   21   22    3 o   32.162   0.6649  1043.24   41.195  1038.72   51.687  1051.11   68.207   32.110   0.8048   32.214   1.0587 -0.1039696 1.329868 
1 1 1   21   22    4 o   19.008   0.6329  362.241   23.637  352.237   30.500  377.286   37.402   18.696   0.8157   19.319   0.9680 -0.6231956 1.265839 
1 1 1   21   22    5 o   15.984   0.6423  260.147   19.953  267.838   25.598  248.238   31.852   16.307   0.7849   15.661   1.0169 0.6459503 1.284575 
1 1 1   21   22    6 o   12.121   0.7324  151.381   17.191  160.607   22.146  137.389   27.272   12.615   0.8777   11.627   1.1728 0.9888325 1.464885 
1 1 1   21   22    7 o   8.2552   0.9080   68.652   14.856   63.427   19.484   75.907   22.960   7.8909   1.2346   8.6195   1.3319 -0.7285595 1.816074 
1 1 1   21   22    8 o   16.794   0.5823  284.670   19.544  274.972   27.784  294.169   27.497   16.508   0.8415   17.081   0.8049 -0.5730362 1.164508 
1 1 1   21   22    9 o   12.976   0.7068  167.807   18.149  138.066   24.133  206.527   27.536   11.668   1.0341   14.284   0.9639 -2.615688 1.413676 
1 1 1   21   22   10 f   15.936   0.6154  256.403   19.588  254.381   26.960  258.664   28.507   15.873   0.8492   15.999   0.8909 -0.1254253 1.230801 
1 1 1   21   22   11 o   15.633   0.6240  246.286   19.472  226.294   26.830  268.536   28.304   14.962   0.8966   16.304   0.8680 -1.342242 1.247944 
1 1 1   21   22   12 o   20.009   0.7017  407.707   26.605  411.341   32.850  400.781   45.355   20.185   0.8137   19.833   1.1434 0.3520966 1.403388 
1 1 1   21   22   13 o   8.0280   1.1396   75.671   16.737   89.937   20.587   47.856   28.746   9.3974   1.0953   6.6586   1.9987 2.738802 2.279158 
1 1 1   21   22   14 o   22.358   0.6871  505.369   29.156  501.181   35.908  513.473   49.950   22.273   0.8061   22.442   1.1129 -0.1688061 1.374127 
1 1 1   21   22   15 o   13.606   0.8032  189.819   20.581  191.425   25.262  186.649   35.493   13.741   0.9192   13.472   1.3173 0.2690525 1.606315 
1 1 1   21   22   16 o   5.9778   1.2540   39.554   16.074   45.324   19.754   28.249   27.651   6.4756   1.5466   5.4800   1.9743 0.9955888 2.507932 
1 1 1   21   22   17 o   6.6452   1.2553   45.149   16.338   37.410   20.000   60.672   28.325   5.8813   1.6391   7.4091   1.9018 -1.527749 2.510694 
1 1 1   21   22   18 o   6.8190   1.1150   50.462   14.909   46.075   20.584   55.303   21.623   6.5000   1.5953   7.1380   1.5583 -0.6379981 2.230094 
1 1 1   21   22   19 o   9.6282   0.7974   95.405   15.348   96.364   21.466   94.402   21.952   9.6823   1.1085   9.5742   1.1464 0.1081161 1.594731 
1 1 1   21   22   20 o   5.8689   1.1488   37.464   14.263   27.075   19.875   48.497   20.482   5.0940   1.6805   6.6438   1.5669 -1.549792 2.297670 
1 1 1   21   22   21 o   11.012   0.9510  126.488   19.313  125.719   23.218  128.215   34.793   11.055   1.0501   10.970   1.5859 0.8522797E-01 1.902056 
1 1 1   21   22   22 o   9.1009   1.1029   83.346   18.208   73.277   21.584  108.198   33.908   8.3608   1.2908   9.8409   1.7887 -1.480091 2.205774 
1 1 1   21   22   23 o   9.8196   1.0220   97.087   18.627   88.180   22.121  118.793   34.534   9.1819   1.2046   10.457   1.6512 -1.275369 2.043900 
1 1 1   21   22   24 o   3.2842   1.0694 -11.7555   14.949 -10.3432   26.802 -12.3933   18.010   3.6888   1.6742   2.8796   1.3310 0.8092251 2.138766 
1 1 1   21   22   25 o   10.306   0.9957  113.226   18.821  115.672   34.176  112.162   22.548   10.243   1.6682   10.368   1.0874 -0.1240149 1.991325 
1 1 1   21   22   26 o   9.0364   1.1457   93.143   18.248   87.269   33.268   95.671   21.823   8.5439   1.9848   9.5289   1.1451 -0.9849749 2.291452 
1 1 1   21   22   27 o   5.8682   1.0692   39.058   13.612   19.463   18.996   59.736   19.514   4.4217   1.6297   7.3148   1.3846 -2.893126 2.138482 
1 1 1   21   22   28 f   3.0135   0.9890 -11.6030   13.921 -13.4528   22.456 -10.4483   17.742   3.1671   1.4716   2.8599   1.3216 0.3071566 1.977914 
1 1 1   21   22   29 o   5.1697   1.2172   30.630   14.570   38.126   22.882   25.518   18.895   5.5953   1.8004   4.7441   1.6385 0.8511834 2.434392 
1 1 1   21   22   30 o   6.4876   1.1805   50.340   15.185   58.909   24.075   44.680   19.568   6.8920   1.7449   6.0832   1.5904 0.8088551 2.360966 
1 1 1   21   22   31 o   4.1635   1.1928   13.006   16.378  -2.3441   23.378   27.801   22.952   3.4988   1.5780   4.8283   1.7891 -1.329455 2.385607 
1 1 1   21   22   32 o   3.1820   1.0146  -4.5023   13.101 -10.8304   16.338   6.8960   21.927   2.6499   1.2392   3.7141   1.6068 -1.064216 2.029159 
1 1 1   21   23    0 o   29.251   0.5451  862.054   31.855  813.038   44.928  911.608   45.174   28.409   0.7907   30.093   0.7506 -1.683798 1.090250 
1 1 1   21   23    1 o   4.6850   0.9635   20.480   11.027   38.567   15.606   2.4415   15.584   6.0334   1.3291   3.3366   1.3953 2.696828 1.927049 
1 1 1   21   23    2 o   11.487   0.6440  133.308   14.778  132.729   21.405  133.835   20.428   11.460   0.9339   11.514   0.8871 -0.5353642E-01 1.288042 
1 1 1   21   23    3 o   7.7772   0.8407   61.642   13.034   60.144   19.082   62.952   17.847   7.6824   1.2419   7.8720   1.1336 -0.1895494 1.681457 
1 1 1   21   23    4 o   30.333   0.5669  927.613   34.383  901.799   48.428  953.854   48.826   29.905   0.8097   30.761   0.7936 -0.8560085 1.133766 
1 1 1   21   23    5 o   7.3659   0.9529   56.952   13.587   60.479   18.273   52.591   20.320   7.7065   1.1855   7.0253   1.4923 0.6812153 1.905892 
1 1 1   21   23    6 o   16.967   0.6354  289.540   21.047  284.506   26.879  297.519   33.839   16.796   0.8001   17.139   0.9872 -0.3422718 1.270748 
1 1 1   21   23    7 o   14.592   0.6552  208.434   18.787  178.664   24.005  255.492   30.180   13.295   0.9028   15.889   0.9497 -2.594460 1.310343 
1 1 1   21   23    8 o   7.3586   1.3652   57.160   19.353   57.160   19.353   0.0000   0.0000   7.3586   1.3652  ?   ?       ?      ? 
1 1 1   21   23    9 o   5.6179   1.5555   33.642   18.075   33.642   18.075   0.0000   0.0000   5.6179   1.5555  ?   ?       ?      ? 
1 1 1   21   23   10 o   5.2934   1.5949   29.449   18.279   29.449   18.279   0.0000   0.0000   5.2934   1.5949  ?   ?       ?      ? 
1 1 1   21   23   11 o   21.671   0.7951  474.255   34.460  474.255   34.460   0.0000   0.0000   21.671   0.7951  ?   ?       ?      ? 
1 1 1   21   23   12 o   3.2076   1.4075  -3.4792   17.338  -3.4792   17.338   0.0000   0.0000   3.2076   1.4075  ?   ?       ?      ? 
1 1 1   21   23   13 o   5.6728   1.6429   34.412   19.712   34.412   19.712   0.0000   0.0000   5.6728   1.6429  ?   ?       ?      ? 
1 1 1   21   23   14 o   15.725   0.6420  250.924   20.092  252.041   27.152  249.572   29.871   15.775   0.8606   15.675   0.9528 0.9990978E-01 1.283975 
1 1 1   21   23   15 o   32.218   0.5939  1051.32   38.201  972.052   53.501  1133.77   54.564   30.967   0.8638   33.469   0.8151 -2.501600 1.187708 
1 1 1   21   23   16 o   9.2877   0.8891   90.010   16.205   95.735   21.422   82.351   24.779   9.6685   1.1078   8.9069   1.3910 0.7615700 1.778224 
1 1 1   21   23   17 f   6.4098   1.1617   42.833   15.170   29.115   19.745   62.597   23.700   5.2504   1.6707   7.5693   1.6148 -2.318959 2.323496 
1 1 1   21   23   18 o   11.461   0.7535  133.795   17.111  110.504   23.179  161.687   25.366   10.358   1.1189   12.563   1.0095 -2.205297 1.506985 
1 1 1   21   23   19 o   3.3272   1.0295  -2.7268   13.138   1.6677   17.993  -7.7458   19.229   3.4693   1.4773   3.1851   1.4343 0.2842855 2.059086 
1 1 1   21   23   20 o   4.2900   1.2355   10.367   15.496   9.2775   18.463   12.965   28.507   3.8901   1.5595   4.6899   1.9167 -0.7998374 2.470967 
1 1 1   21   23   21 o   6.8250   1.2654   54.840   16.951   59.583   20.335   44.037   30.690   7.3870   1.4280   6.2631   2.0894 1.123912 2.530759 
1 1 1   21   23   22 o   11.924   0.8735  146.440   19.549  141.338   23.696  157.311   34.592   11.697   1.0130   12.152   1.4233 -0.4550781 1.746998 
1 1 1   21   23   23 o   5.3610   1.2159   33.401   16.240   45.244   19.086   2.3258   30.915   6.3603   1.5209   4.3618   1.8974 1.998543 2.431765 
1 1 1   21   23   24 o   6.8201   1.2175   57.256   16.791   35.667   30.770   66.410   20.037   5.7280   2.0798   7.9123   1.2662 -2.184275 2.434918 
1 1 1   21   23   25 o   3.7041   1.0454  -0.3989   15.045 -58.6646   27.926   23.426   17.858   2.7296   1.3533   4.6786   1.5937 -1.948976 2.090709 
1 1 1   21   23   26 o   9.4838   1.0398   97.246   17.642  108.549   32.447   92.502   21.020   9.6340   1.7484   9.3335   1.1260 0.3005581 2.079598 
1 1 1   21   23   27 o   4.9232   1.1294   27.585   13.076   19.206   18.575   35.817   18.412   4.3356   1.6089   5.5109   1.5854 -1.175294 2.258770 
1 1 1   21   23   28 o   5.9327   1.2254   41.360   15.080   50.971   24.739   35.677   19.022   6.3972   1.8369   5.4682   1.6224 0.9289598 2.450800 
1 1 1   21   23   29 o   3.4918   1.0756   2.9286   13.810  -0.0002   22.641   4.6639   17.428   3.5720   1.5860   3.4117   1.4534 0.1603086 2.151239 
1 1 1   21   23   30 o   5.5414   1.2324   39.489   15.209   35.007   24.996   42.124   19.164   5.2454   1.8785   5.8374   1.5958 -0.5920234 2.464796 
1 1 1   21   23   31 o   5.1635   1.2435   33.854   16.283   47.358   22.639   19.379   23.438   5.9975   1.7674   4.3296   1.7495 1.667838 2.486907 
1 1 1   21   24    0 o   17.840   0.5611  319.248   19.962  288.718   27.214  354.806   29.369   16.919   0.8042   18.760   0.7828 -1.840956 1.122257 
1 1 1   21   24    1 f   10.321   0.7373  105.153   14.994   84.882   19.562  134.021   23.345   9.1440   1.0697   11.498   1.0151 -2.354452 1.474685 
1 1 1   21   24    2 o   12.147   0.6853  148.238   16.558  138.993   22.064  160.158   25.053   11.721   0.9412   12.573   0.9963 -0.8519754 1.370605 
1 1 1   21   24    3 o   16.999   0.7357  278.399   23.177  256.276   27.502  332.629   43.059   15.930   0.8632   18.068   1.1916 -2.138091 1.471407 
1 1 1   21   24    4 o   17.995   0.7345  325.130   24.440  319.689   29.316  337.530   44.255   17.798   0.8235   18.191   1.2164 -0.3924503 1.468969 
1 1 1   21   24    5 o   6.6491   1.2586   48.815   15.818   51.482   18.280   40.865   31.556   6.9741   1.3594   6.3240   2.1186 0.6501002 2.517264 
1 1 1   21   24    6 o   19.930   0.7225  375.840   25.981  343.545   30.193  467.988   51.001   18.446   0.8184   21.414   1.1908 -2.968552 1.444943 
1 1 1   21   24    7 o   12.708   0.8899  154.047   19.908  142.657   22.847  189.971   40.575   11.861   0.9631   13.556   1.4966 -1.694554 1.779728 
1 1 1   21   24    8 o   3.2556   1.1109 -25.3266   14.755 -26.3659   16.181 -20.1959   35.952   2.3219   1.1252   4.1893   1.9158 -1.867364 2.221803 
1 1 1   21   24    9 o   5.6423   1.3810   23.661   16.295   16.447   18.319   51.012   35.669   4.3698   1.6020   6.9148   2.2499 -2.545059 2.761943 
1 1 1   21   24   10 o   5.9980   1.1887   37.646   14.700   31.728   19.103   46.238   23.017   5.4693   1.6265   6.5266   1.7339 -1.057334 2.377380 
1 1 1   21   24   11 o   6.3568   1.3115   39.373   16.017   33.953   18.565   55.157   31.679   5.6268   1.5831   7.0868   2.0914 -1.459970 2.623028 
1 1 1   21   24   12 o   16.508   0.6959  271.216   22.136  256.036   27.483  299.254   37.350   15.897   0.8644   17.120   1.0908 -1.223511 1.391809 
1 1 1   21   24   13 o   4.3794   1.2108   12.700   14.838   9.9422   18.478   17.708   24.897   3.9706   1.5704   4.7881   1.8433 -0.8175163 2.421536 
1 1 1   21   24   14 o   24.345   0.6739  601.314   31.419  596.347   39.101  610.365   52.784   24.265   0.8057   24.425   1.0805 -0.1601086 1.347861 
1 1 1   21   24   15 o   12.032   0.8375  142.571   19.306  127.582   23.618  172.751   33.514   11.158   1.0583   12.906   1.2984 -1.747685 1.675062 
1 1 1   21   24   16 o   3.9200   1.1514  -7.1085   14.656 -20.5080   17.416   25.409   27.130   2.5939   1.2330   5.2462   1.9449 -2.652368 2.302829 
1 1 1   21   24   17 o   14.333   0.7729  200.671   20.972  179.988   25.308  246.012   37.472   13.265   0.9539   15.401   1.2165 -2.136023 1.545897 
1 1 1   21   24   18 o   3.3899   1.0745  -6.6525   14.909   2.7070   17.610 -30.3413   28.016   3.4824   1.4712   3.2973   1.5663 0.1850984 2.148919 
1 1 1   21   24   19 o   15.310   0.7715  238.175   22.089  230.328   26.679  255.282   39.391   15.003   0.8891   15.617   1.2612 -0.6133766 1.543079 
1 1 1   21   24   20 o   8.0503   1.1392   65.716   16.872   52.294   20.356   95.173   30.156   6.8664   1.5222   9.2342   1.6953 -2.367807 2.278421 
1 1 1   21   24   21 o   11.387   0.8897  125.289   18.952  106.971   22.505  169.959   35.144   10.137   1.1101   12.636   1.3906 -2.499508 1.779335 
1 1 1   21   24   22 o   6.0887   1.1577   46.471   16.032   59.923   18.838   11.140   30.530   7.5315   1.2506   4.6460   1.9486 2.885440 2.315415 
1 1 1   21   24   23 o   3.2229   1.0679 -16.4428   16.021 -19.1736   28.613 -15.1957   19.336   3.5455   1.6520   2.9003   1.3536 0.6452007 2.135746 
1 1 1   21   24   24 o   3.6522   1.1423  -4.8381   15.674   9.4692   26.946 -12.1549   19.270   4.3277   1.8237   2.9767   1.3762 1.351000 2.284645 
1 1 1   21   24   25 o   3.5108   1.1086  -3.9070   16.105 -20.6804   27.104   5.2466   20.022   3.3407   1.5729   3.6808   1.5627 -0.3401494 2.217227 
1 1 1   21   24   26 o   7.8433   0.9439   68.826   14.341   71.698   19.397   65.362   21.299   8.1431   1.1910   7.5435   1.4646 0.5996151 1.887705 
1 1 1   21   24   27 o   7.0890   1.0121   57.932   13.855   62.192   19.742   53.797   19.448   7.3791   1.3886   6.7990   1.4728 0.5800805 2.024225 
1 1 1   21   24   28 o   3.8164   1.0689   8.8740   13.944 -17.1743   22.878   24.272   17.590   3.0503   1.4389   4.5826   1.5810 -1.532231 2.137771 
1 1 1   21   24   29 o   6.3152   1.2173   51.015   15.617   48.813   25.338   52.364   19.832   6.0672   1.8874   6.5633   1.5377 -0.4960899 2.434505 
1 1 1   21   24   30 o   4.6681   1.2039   26.914   14.678   21.819   23.667   30.099   18.712   4.4427   1.7709   4.8935   1.6314 -0.4508004 2.407836 
1 1 1   21   25    0 o   13.731   0.8112  182.335   19.593  172.272   22.551  213.329   39.576   13.054   0.8637   14.409   1.3733 -1.354290 1.622373 
1 1 1   21   25    1 o   12.938   0.8890  177.678   19.474  183.940   22.497  158.961   38.895   13.493   0.8337   12.383   1.5705 1.109885 1.778047 
1 1 1   21   25    2 o   6.3597   1.2499   45.999   15.769   51.190   18.275   30.861   31.205   6.9454   1.3643   5.7739   2.0948 1.171506 2.499835 
1 1 1   21   25    3 o   12.053   0.9218  154.703   19.454  161.605   22.910  136.863   36.834   12.633   0.9068   11.474   1.6051 1.159013 1.843554 
1 1 1   21   25    4 o   25.490   0.6924  643.180   32.928  615.838   39.567  704.777   59.387   24.693   0.8012   26.288   1.1296 -1.594868 1.384841 
1 1 1   21   25    5 o   18.592   0.5723  347.894   21.238  328.710   28.923  370.338   31.284   18.040   0.8017   19.144   0.8171 -1.104509 1.144675 
1 1 1   21   25    6 o   13.946   0.6214  196.510   17.305  181.734   23.963  212.615   25.016   13.396   0.8944   14.495   0.8629 -1.099828 1.242807 
1 1 1   21   25    7 o   10.307   0.7170  107.988   14.763  115.155   21.102  101.117   20.660   10.646   0.9911   9.9685   1.0363 0.6773224 1.433936 
1 1 1   21   25    8 o   19.278   0.5612  375.701   21.632  370.714   30.809  380.549   30.379   19.149   0.8044   19.407   0.7827 -0.2579746 1.122358 
1 1 1   21   25    9 o   4.7730   1.1124   19.384   13.345   4.6896   17.945   37.564   19.960   3.6471   1.5088   5.8988   1.6351 -2.251654 2.224887 
1 1 1   21   25   10 o   7.2020   1.0881   54.951   14.995   50.087   19.392   62.186   23.648   6.8248   1.4645   7.5792   1.6097 -0.7543812 2.176265 
1 1 1   21   25   11 o   16.905   0.6200  288.005   20.888  265.146   28.177  315.894   31.123   16.166   0.8715   17.643   0.8820 -1.476341 1.239930 
1 1 1   21   25   12 o   13.936   0.6715  196.252   18.638  180.052   25.017  216.461   27.942   13.297   0.9407   14.575   0.9586 -1.277559 1.343044 
1 1 1   21   25   13 o   6.8307   1.0388   51.224   14.120   66.482   19.521   34.482   20.448   8.0210   1.2168   5.6404   1.6841 2.380686 2.077673 
1 1 1   21   25   14 o   18.963   0.5828  365.142   22.086  345.209   30.810  386.213   31.678   18.426   0.8360   19.499   0.8123 -1.072632 1.165670 
1 1 1   21   25   15 o   14.013   0.6530  200.947   18.245  206.026   25.055  195.212   26.621   14.215   0.8813   13.811   0.9637 0.4040203 1.305930 
1 1 1   21   25   16 o   12.262   0.7075  153.773   17.318  144.023   23.665  165.015   25.411   11.846   0.9989   12.679   1.0021 -0.8328934 1.414940 
1 1 1   21   25   17 o   18.588   0.5974  352.172   22.194  337.200   30.747  368.460   32.069   18.176   0.8458   19.000   0.8439 -0.8246880 1.194804 
1 1 1   21   25   18 o   12.008   0.8665  150.270   19.427  149.013   23.582  152.926   34.269   12.028   0.9803   11.989   1.4292 0.3850365E-01 1.733094 
1 1 1   21   25   19 o   11.333   0.9268  140.720   18.903  148.878   22.767  122.616   33.917   12.027   0.9465   10.640   1.5938 1.386471 1.853667 
1 1 1   21   25   20 o   10.733   0.9201  123.096   18.445  125.329   22.578  118.614   31.984   10.994   1.0268   10.472   1.5272 0.5222788 1.840292 
1 1 1   21   25   21 o   8.9724   1.0818   86.369   17.349   82.779   20.664   94.946   31.940   8.8728   1.1644   9.0719   1.8236 -0.1990900 2.163664 
1 1 1   21   25   22 o   7.5994   1.1947   64.841   16.618   63.668   19.704   67.730   30.928   7.7216   1.2759   7.4772   2.0203 0.2444663 2.389480 
1 1 1   21   25   23 o   7.7551   1.3986   73.904   21.801   68.318   31.865   78.820   29.891   7.4068   2.0706   8.1035   1.8806 -0.6966848 2.797116 
1 1 1   21   25   24 o   3.9252   1.2023  -1.8371   18.684 -24.0782   26.777   19.266   26.083   3.2239   1.5314   4.6265   1.8540 -1.402615 2.404686 
1 1 1   21   25   25 o   8.6543   1.3306   92.181   22.451  110.654   32.628   75.571   30.940   9.6025   1.7640   7.7062   1.9927 1.896252 2.661278 
1 1 1   21   25   26 o   5.7472   1.2993   36.672   15.624   29.176   18.446   55.702   29.390   4.9744   1.6179   6.5200   2.0334 -1.545597 2.598576 
1 1 1   21   25   27 o   6.4212   1.1405   57.780   16.208   72.799   19.281   21.596   29.927   8.1312   1.1856   4.7112   1.9487 3.420081 2.281031 
1 1 1   21   25   28 o   5.8261   1.3797   43.562   18.953   31.841   24.606   60.659   29.718   5.0470   1.8557   6.6052   2.0423 -1.558149 2.759398 
1 1 1   21   25   29 o   4.5047   1.2935   22.450   18.051   22.918   23.376   21.759   28.411   4.4758   1.7676   4.5336   1.8889 -0.5780888E-01 2.586931 
1 1 1   21   26    0 o   26.224   0.5504  693.652   28.819  641.081   40.104  749.788   41.442   25.192   0.7960   27.256   0.7602 -2.064329 1.100706 
1 1 1   21   26    1 o   14.487   0.5954  211.425   17.179  185.732   23.556  240.612   25.107   13.545   0.8695   15.429   0.8136 -1.883547 1.190823 
1 1 1   21   26    2 o   10.602   0.7314  113.212   15.410   97.389   20.733  132.743   23.035   9.7785   1.0601   11.426   1.0080 -1.647717 1.462819 
1 1 1   21   26    3 o   20.397   0.5612  420.540   22.864  393.951   32.148  447.753   32.523   19.739   0.8144   21.055   0.7723 -1.316374 1.122352 
1 1 1   21   26    4 o   6.0443   1.1678   39.672   14.483   41.745   19.263   36.976   21.968   6.2153   1.5538   5.8732   1.7437 0.3421736 2.335546 
1 1 1   21   26    5 o   10.350   0.7581  108.502   15.548  103.787   20.458  114.950   23.924   10.097   1.0130   10.604   1.1281 -0.5066986 1.516178 
1 1 1   21   26    6 o   8.3250   1.1552   78.133   18.118   57.448   28.893   91.539   23.260   7.2104   1.9546   9.4396   1.2321 -2.229174 2.310472 
1 1 1   21   26    7 o   7.1172   1.1830   49.713   15.275   70.680   29.197   41.812   17.923   8.0089   1.8586   6.2254   1.4641 1.783506 2.366028 
1 1 1   21   26    8 o   5.6537   1.0507   34.146   12.294   44.763   17.783   24.426   17.016   6.4495   1.4173   4.8580   1.5514 1.591504 2.101375 
1 1 1   21   26    9 o   13.802   0.6255  193.980   17.162  220.616   24.482  168.243   24.065   14.749   0.8300   12.855   0.9360 1.893543 1.250978 
1 1 1   21   26   10 o   5.7465   0.9934   29.309   13.899   0.6136   18.469   66.780   21.105   3.4738   1.4884   8.0192   1.3159 -4.545345 1.986707 
1 1 1   21   26   11 o   15.206   0.6372  234.683   19.284  226.598   25.844  244.840   28.967   14.922   0.8659   15.489   0.9351 -0.5667953 1.274460 
1 1 1   21   26   12 o   9.2907   0.8403   89.276   15.491   89.049   20.661   89.567   23.410   9.2968   1.1112   9.2847   1.2607 0.1208687E-01 1.680509 
1 1 1   21   26   13 o   5.1468   1.1715   24.898   14.195   12.593   18.443   42.784   22.234   4.0869   1.5827   6.2068   1.7276 -2.119877 2.343031 
1 1 1   21   26   14 o   13.565   0.6524  188.210   17.649  170.027   24.656  207.317   25.274   12.882   0.9570   14.248   0.8869 -1.366852 1.304787 
1 1 1   21   26   15 o   13.353   0.6579  182.663   17.544  169.541   24.454  196.581   25.184   12.851   0.9514   13.854   0.9089 -1.002589 1.315791 
1 1 1   21   26   16 o   11.174   0.7372  129.378   16.378  112.824   22.999  146.413   23.330   10.425   1.1031   11.923   0.9784 -1.497665 1.474441 
1 1 1   21   26   17 o   7.3499   1.0538   59.845   14.913   62.345   20.310   56.919   21.970   7.5604   1.3945   7.1394   1.5804 0.4209890 2.107686 
1 1 1   21   26   18 o   10.864   0.7656  125.773   16.134  153.934   22.308   94.892   23.361   12.232   0.9119   9.4956   1.2301 2.736502 1.531205 
1 1 1   21   26   19 o   4.5678   1.1801   19.944   15.059   30.055   18.184  -2.1321   26.870   5.1985   1.5959   3.9372   1.7390 1.261255 2.360262 
1 1 1   21   26   20 o   3.1275   1.0279 -14.9137   13.728 -19.4798   16.246  -3.5140   25.670   2.4669   1.1777   3.7882   1.6851 -1.321392 2.055835 
1 1 1   21   26   21 o   7.6502   1.1680   74.118   16.478   85.464   19.724   47.906   29.979   9.0064   1.0950   6.2940   2.0634 2.712421 2.335945 
1 1 1   21   26   22 o   5.1303   1.2277   30.723   14.943   34.809   18.047   21.813   26.650   5.4685   1.5685   4.7921   1.8890 0.6764421 2.455303 
1 1 1   21   26   23 o   3.9109   1.1424   6.6474   16.072 -23.4379   28.022   21.396   19.620   3.3182   1.5734   4.5035   1.6568 -1.185344 2.284886 
1 1 1   21   26   24 o   6.0137   1.3034   39.247   16.553   66.157   29.555   26.948   19.981   7.1783   1.9897   4.8490   1.6843 2.329324 2.606874 
1 1 1   21   26   25 f   5.4726   1.2859   32.862   16.202   55.181   27.586   21.108   20.019   6.5031   1.9593   4.4420   1.6660 2.061120 2.571850 
1 1 1   21   26   26 o   3.7380   1.0791   10.894   12.690   10.443   16.958   11.467   19.130   3.6528   1.4839   3.8232   1.5672 -0.1704788 2.158235 
1 1 1   21   26   27 o   3.4703   1.0899   0.2010   13.964  -3.9563   16.770   9.6012   25.217   2.9410   1.3305   3.9996   1.7267 -1.058566 2.179892 
1 1 1   21   26   28 o   3.3871   1.1000  -7.6860   16.688 -17.5713   21.526   7.2079   26.422   2.8697   1.3660   3.9046   1.7245 -1.034914 2.199955 
1 1 1   21   27    0 o   17.188   0.5826  296.211   19.911  257.218   26.825  344.046   29.711   15.935   0.8417   18.440   0.8056 -2.504261 1.165109 
1 1 1   21   27    1 o   37.737   0.6026  1445.15   45.377  1332.34   64.126  1558.28   64.219   36.240   0.8847   39.233   0.8184 -2.992958 1.205229 
1 1 1   21   27    2 o   15.702   0.5895  248.961   18.425  217.078   25.345  284.701   26.834   14.631   0.8661   16.773   0.7999 -2.141746 1.179021 
1 1 1   21   27    3 o   10.232   0.7665  107.160   15.577  107.871   20.882  106.267   23.389   10.285   1.0152   10.180   1.1488 0.1045237 1.533063 
1 1 1   21   27    4 o   8.5054   0.8847   74.674   14.980   75.523   20.313   73.662   22.181   8.5717   1.1849   8.4392   1.3142 0.1325607 1.769468 
1 1 1   21   27    5 o   8.0567   0.9471   66.161   14.548   47.498   18.983   92.719   22.645   6.6242   1.4711   9.4892   1.1932 -2.864999 1.894186 
1 1 1   21   27    6 o   10.852   0.7164  119.308   15.464  110.179   20.589  131.122   23.423   10.385   0.9913   11.319   1.0347 -0.9333982 1.432890 
1 1 1   21   27    7 o   9.9683   0.7793  100.932   15.379   94.166   20.116  110.449   23.857   9.5835   1.0495   10.353   1.1522 -0.7694206 1.558513 
1 1 1   21   27    8 o   14.839   0.5937  224.033   17.610  217.738   25.101  230.135   24.712   14.628   0.8580   15.050   0.8210 -0.4216175 1.187498 
1 1 1   21   27    9 o   3.4408   0.9459  -1.8693   11.503 -25.9620   16.508   20.870   16.038   2.3525   1.1392   4.5290   1.5104 -2.176484 1.891846 
1 1 1   21   27   10 f   12.698   0.6429  164.865   16.301  158.843   23.444  170.502   22.680   12.464   0.9405   12.932   0.8769 -0.4679260 1.285887 
1 1 1   21   27   11 o   19.239   0.5814  378.186   22.271  413.334   31.233  341.829   31.765   20.171   0.7742   18.307   0.8676 1.864052 1.162775 
1 1 1   21   27   12 o   17.563   0.6003  313.577   21.042  287.654   28.856  343.013   30.749   16.787   0.8595   18.340   0.8383 -1.553360 1.200630 
1 1 1   21   27   13 o   6.9247   1.0782   53.180   14.408   54.226   19.023   51.773   22.068   7.0513   1.3983   6.7982   1.6416 0.2530980 2.156393 
1 1 1   21   27   14 o   9.6768   0.8088   96.991   15.587   91.895   20.926  103.343   23.363   9.4032   1.1127   9.9504   1.1740 -0.5472097 1.617503 
1 1 1   21   27   15 o   11.079   0.7201  127.109   15.737  101.621   21.789  154.908   22.755   9.8850   1.1021   12.274   0.9270 -2.388804 1.440107 
1 1 1   21   27   16 o   13.849   0.6364  197.264   17.619  204.196   24.948  190.366   24.886   14.098   0.8848   13.600   0.9149 0.4983358 1.272744 
1 1 1   21   27   17 o   6.9902   0.9928   54.655   13.821   26.262   19.153   85.505   19.965   4.9364   1.6506   9.0440   1.1038 -4.107539 1.985646 
1 1 1   21   27   18 o   10.512   0.7629  117.011   15.696   90.383   22.176  143.743   22.219   9.2431   1.1996   11.780   0.9431 -2.537226 1.525896 
1 1 1   21   27   19 o   8.9348   0.9755   83.747   16.594   77.798   20.281   95.796   28.862   8.5606   1.1846   9.3089   1.5503 -0.7482624 1.951019 
1 1 1   21   27   20 f   9.8507   0.9498  104.616   17.737  102.028   21.808  109.671   30.486   9.8012   1.1125   9.9002   1.5397 -0.9903431E-01 1.899567 
1 1 1   21   27   21 o   8.7429   0.9810   79.896   16.496   67.985   20.226  103.562   28.509   7.8882   1.2820   9.5977   1.4852 -1.709484 1.962022 
1 1 1   21   27   22 o   9.8548   0.9820  104.177   18.299  120.837   32.311   96.309   22.203   10.272   1.5728   9.4378   1.1763 0.8340607 1.963980 
1 1 1   21   27   23 o   5.9188   1.2822   40.927   15.958   55.276   27.515   33.654   19.589   6.5480   1.9532   5.2895   1.6618 1.258467 2.564454 
1 1 1   21   27   24 o   8.1222   1.1621   91.324   17.554   48.822   30.193  113.026   21.575   6.0103   2.0715   10.234   1.0541 -4.223750 2.324242 
1 1 1   21   27   25 o   7.9424   1.0998   65.364   17.181  137.265   29.883   29.863   20.998   10.956   1.3637   4.9284   1.7259 6.028015 2.199630 
1 1 1   21   27   26 o   2.8166   0.9209  -9.9408   12.534  -0.8886   17.012 -20.6907   18.539   3.0693   1.3681   2.5638   1.2330 0.5055177 1.841702 
1 1 1   21   28    0 o   13.750   0.6244  192.206   17.026  190.919   22.632  193.884   25.845   13.712   0.8253   13.788   0.9372 -0.7579041E-01 1.248771 
1 1 1   21   28    1 o   7.8440   0.9273   62.805   14.043   53.320   18.047   77.363   22.358   7.0574   1.3273   8.6307   1.2953 -1.573325 1.854586 
1 1 1   21   28    2 o   12.343   0.6788  153.996   16.612  143.905   21.838  167.853   25.592   11.879   0.9192   12.807   0.9991 -0.9278812 1.357635 
1 1 1   21   28    3 o   2.9445   0.9513 -10.5549   12.532  -7.6937   17.638 -13.4714   17.808   3.0393   1.3707   2.8496   1.3193 0.1897311 1.902519 
1 1 1   21   28    4 o   4.8217   1.1628   23.528   13.490   26.194   18.095   20.193   20.240   4.9888   1.6006   4.6546   1.6873 0.3341641 2.325698 
1 1 1   21   28    5 o   10.647   0.7338  116.236   15.562  114.626   21.022  118.188   23.148   10.577   0.9937   10.717   1.0799 -0.1398897 1.467581 
1 1 1   21   28    6 o   23.623   0.5524  566.610   26.093  552.663   36.676  580.904   37.130   23.326   0.7861   23.920   0.7761 -0.5932484 1.104728 
1 1 1   21   28    7 o   16.971   0.5900  293.117   19.985  291.506   27.379  294.954   29.237   16.930   0.8086   17.011   0.8594 -0.8138275E-01 1.179974 
1 1 1   21   28    8 o   6.6877   1.0965   48.754   14.234   45.489   18.617   53.349   22.084   6.4399   1.4769   6.9355   1.6212 -0.4955544 2.193051 
1 1 1   21   28    9 o   4.4416   1.0435   16.672   11.812   33.880   17.810   3.1570   15.783   5.5448   1.5472   3.3384   1.4007 2.206374 2.087050 
1 1 1   21   28   10 o   9.4230   0.7380   91.682   13.871   92.347   20.408   91.112   18.910   9.4439   1.0805   9.4021   1.0057 0.4179382E-01 1.476076 
1 1 1   21   28   11 o   11.702   0.6473  140.066   15.062  162.184   21.965  120.435   20.693   12.585   0.8727   10.819   0.9563 1.765583 1.294651 
1 1 1   21   28   12 o   4.0395   1.1173   12.177   13.067   10.641   17.768   13.987   19.284   3.8956   1.5402   4.1834   1.6189 -0.2878008 2.234535 
1 1 1   21   28   13 o   5.3933   1.1629   32.239   13.598   32.167   17.959   32.335   20.817   5.3793   1.5711   5.4073   1.7149 -0.2801275E-01 2.325722 
1 1 1   21   28   14 o   7.8595   0.9838   67.828   14.826   72.815   19.677   61.281   22.548   8.3276   1.1815   7.3914   1.5735 0.9361382 1.967694 
1 1 1   21   28   15 o   8.7865   0.8455   81.315   14.830   80.012   20.301   82.806   21.717   8.7231   1.1636   8.8499   1.2270 -0.1268225 1.690993 
1 1 1   21   28   16 o   15.642   0.5919  251.585   18.513  256.708   26.461  246.672   25.910   15.797   0.8375   15.486   0.8366 0.3114281 1.183752 
1 1 1   21   28   17 o   4.9637   1.1270   27.408   12.771   23.302   18.054   31.520   18.069   4.6621   1.6021   5.2653   1.5856 -0.6031981 2.254063 
1 1 1   21   28   18 o   8.3281   0.8452   74.324   14.076   73.060   19.877   75.596   19.937   8.2529   1.2043   8.4034   1.1863 -0.1504183 1.690389 
1 1 1   21   28   19 o   7.9260   1.1019   68.821   16.152   59.082   19.740   88.551   28.096   7.1972   1.4218   8.6549   1.6837 -1.457775 2.203737 
1 1 1   21   28   20 o   7.1070   1.1737   63.215   16.043   69.928   19.398   48.683   28.539   8.0280   1.2082   6.1860   2.0125 1.841967 2.347315 
1 1 1   21   28   21 o   4.7487   1.2180   25.606   14.711   29.192   17.472   16.876   27.263   4.9851   1.5700   4.5123   1.8627 0.4727631 2.436088 
1 1 1   21   28   22 o   8.1869   1.1041   72.202   17.015  105.871   30.090   56.375   20.630   9.5044   1.5829   6.8694   1.5397 2.634963 2.208252 
1 1 1   21   28   23 o   10.789   0.9359  129.366   18.865  138.788   33.393  124.949   22.863   10.850   1.5388   10.727   1.0657 0.1228428 1.871783 
1 1 1   21   28   24 o   5.2143   1.1847   36.101   16.178   7.1721   28.145   50.376   19.771   4.0412   1.7826   6.3874   1.5609 -2.346201 2.369401 
1 1 1   21   28   25 o   4.6346   1.0727   22.886   13.239   2.7930   18.220   45.358   19.268   3.2956   1.4446   5.9735   1.5862 -2.677871 2.145400 
1 1 1   21   29    0 o   13.598   0.6350  185.675   17.127  163.105   22.572  216.303   26.294   12.641   0.8928   14.554   0.9033 -1.912777 1.270073 
1 1 1   21   29    1 o   14.591   0.6155  215.610   17.883  201.624   23.956  233.212   26.875   14.066   0.8515   15.115   0.8890 -1.049076 1.231029 
1 1 1   21   29    2 o   20.949   0.5584  444.958   23.358  426.270   31.912  466.524   34.281   20.481   0.7791   21.417   0.8003 -0.9358101 1.116889 
1 1 1   21   29    3 o   12.395   0.6780  158.431   16.678  167.405   22.664  147.833   24.630   12.802   0.8852   11.987   1.0273 0.8151169 1.356068 
1 1 1   21   29    4 o   19.830   0.5676  400.817   22.478  378.208   31.890  423.140   31.687   19.263   0.8278   20.398   0.7767 -1.135221 1.135136 
1 1 1   21   29    5 f   5.2428   1.0780   29.432   13.518   47.028   18.283   8.2089   20.079   6.5488   1.4355   3.9369   1.6087 2.611893 2.156065 
1 1 1   21   29    6 o   3.2961   0.9962  -4.4501   12.063 -15.6257   15.645   11.936   18.944   2.5367   1.1946   4.0555   1.5945 -1.518794 1.992387 
1 1 1   21   29    7 o   4.7469   1.1061   23.772   12.755   31.703   16.593   12.318   19.941   5.3597   1.4927   4.1342   1.6326 1.225508 2.212125 
1 1 1   21   29    8 o   5.1724   0.9397   19.967   12.907 -11.5823   17.130   61.395   19.629   2.8237   1.3026   7.5212   1.3548 -4.697490 1.879430 
1 1 1   21   29    9 o   16.326   0.5850  272.493   19.085  271.912   26.441  273.126   27.575   16.315   0.8103   16.337   0.8439 -0.2181244E-01 1.169990 
1 1 1   21   29   10 o   6.3015   0.9744   43.442   11.884   46.323   17.853   41.149   15.925   6.4778   1.4174   6.1252   1.3374 0.3525572 1.948795 
1 1 1   21   29   11 o   8.4920   0.7892   75.965   13.225   70.381   19.913   80.371   17.689   8.1760   1.2178   8.8081   1.0042 -0.6320791 1.578389 
1 1 1   21   29   12 o   6.6838   0.9296   47.984   12.128   64.823   17.975   33.911   16.433   7.8611   1.1433   5.5066   1.4661 2.354568 1.859136 
1 1 1   21   29   13 o   7.5156   0.9623   61.551   14.016   49.256   19.422   74.914   20.248   6.6146   1.5023   8.4167   1.2028 -1.802186 1.924533 
1 1 1   21   29   14 o   12.291   0.6809  157.554   16.670  167.859   23.139  146.436   24.036   12.736   0.9084   11.846   1.0145 0.8897133 1.361798 
1 1 1   21   29   15 o   6.9513   1.0226   54.351   13.727   52.402   18.731   56.612   20.175   6.8280   1.4180   7.0746   1.4737 -0.2466192 2.045150 
1 1 1   21   29   16 o   4.7948   1.0203   24.170   12.901   44.555   17.205  -2.0148   19.499   6.2567   1.4088   3.3329   1.4763 2.923762 2.040609 
1 1 1   21   29   17 o   3.9654   1.0477   12.699   11.977   25.263   17.186   0.8330   16.701   4.7198   1.5630   3.2110   1.3957 1.508836 2.095468 
1 1 1   21   29   18 o   4.9165   1.1171   28.030   12.505   25.410   17.986   30.482   17.399   4.7290   1.5994   5.1040   1.5601 -0.3750663 2.234278 
1 1 1   21   29   19 o   4.9869   1.1963   26.020   14.134   16.448   17.719   42.764   23.435   4.1038   1.5610   5.8700   1.8133 -1.766247 2.392655 
1 1 1   21   29   20 o   4.7886   1.1974   26.802   14.006   28.482   17.001   23.251   24.709   4.9001   1.5493   4.6771   1.8263 0.2230463 2.394878 
1 1 1   21   29   21 f   3.7644   1.1238   8.3477   13.812   6.1196   16.946   12.756   23.837   3.4230   1.4445   4.1058   1.7219 -0.6828761 2.247585 
1 1 1   21   29   22 o   8.1982   1.1255   76.118   17.043  105.276   29.906   62.094   20.740   9.2112   1.6855   7.1851   1.4921 2.026120 2.251013 
1 1 1   21   29   23 o   5.9484   1.2528   49.651   16.707   34.199   28.704   57.567   20.545   5.0872   1.9733   6.8096   1.5441 -1.722364 2.505662 
1 1 1   21   30    0 o   8.6265   0.7892   75.359   13.441   63.876   17.462   92.054   21.056   7.8413   1.1135   9.4117   1.1186 -1.570382 1.578322 
1 1 1   21   30    1 o   8.9864   0.8050   82.462   14.287   74.377   18.511   94.376   22.471   8.4658   1.0933   9.5071   1.1818 -1.041320 1.609923 
1 1 1   21   30    2 o   4.3988   1.0827   19.524   12.013   25.261   14.978   9.1793   20.113   4.8222   1.4417   3.9754   1.6156 0.8468184 2.165322 
1 1 1   21   30    3 f   14.402   0.6289  212.072   18.089  200.153   24.796  225.629   26.445   13.971   0.8874   14.832   0.8915 -0.8608494 1.257856 
1 1 1   21   30    4 o   3.4410   1.0228   1.2075   12.619   11.477   16.860 -11.8697   19.026   3.8847   1.5109   2.9972   1.3791 0.8875127 2.045628 
1 1 1   21   30    5 o   3.7162   1.0786   5.2537   13.088  -2.3829   17.819   14.201   19.288   3.2416   1.4245   4.1909   1.6198 -0.9493082 2.157119 
1 1 1   21   30    6 f   13.654   0.6228  191.289   16.991  188.909   23.471  193.910   24.628   13.571   0.8647   13.737   0.8964 -0.1656408 1.245523 
1 1 1   21   30    7 o   8.2775   0.8300   72.170   13.646   75.140   18.517   68.639   20.187   8.4912   1.0904   8.0638   1.2517 0.4273329 1.660021 
1 1 1   21   30    8 o   18.126   0.5697  336.152   20.624  312.320   28.771  361.345   29.581   17.456   0.8241   18.796   0.7869 -1.340317 1.139421 
1 1 1   21   30    9 o   5.7808   1.0940   37.537   12.843   35.437   17.244   40.154   19.245   5.6135   1.5051   5.9480   1.5880 -0.3345203 2.187935 
1 1 1   21   30   10 o   16.795   0.5851  290.223   19.603  265.897   27.657  314.781   27.789   16.069   0.8606   17.522   0.7930 -1.453102 1.170223 
1 1 1   21   30   11 o   9.2103   0.7209   89.622   13.076   80.455   19.598   96.977   17.554   8.7400   1.1212   9.6806   0.9067 -0.9405947 1.441887 
1 1 1   21   30   12 f   8.5436   0.7435   75.293   12.574   91.919   19.171   62.740   16.658   9.3675   1.0233   7.7196   1.0790 1.647916 1.487018 
1 1 1   21   30   13 o   8.6351   0.7362   77.901   12.629   84.663   19.252   72.792   16.733   8.9459   1.0760   8.3242   1.0051 0.6217251 1.472418 
1 1 1   21   30   14 o   8.7969   0.7987   82.706   14.043   79.300   19.466   86.403   20.279   8.6076   1.1307   8.9861   1.1283 -0.3784342 1.597389 
1 1 1   21   30   15 o   10.578   0.7192  118.771   15.176  123.786   21.059  113.352   21.891   10.837   0.9716   10.319   1.0607 0.5173969 1.438436 
1 1 1   21   30   16 o   3.8250   1.0495   8.8686   12.330  -3.9580   16.660   24.402   18.334   2.9917   1.3422   4.6583   1.6137 -1.666626 2.098942 
1 1 1   21   30   17 o   9.5311   0.7728   97.273   14.680   93.220   19.808  102.213   21.867   9.3306   1.0614   9.7317   1.1235 -0.4010773 1.545622 
1 1 1   21   30   18 o   4.0491   1.1048   15.666   13.108   22.136   16.745   5.4293   21.062   4.4209   1.5416   3.6773   1.5829 0.7435648 2.209532 
1 1 1   21   30   19 o   4.0350   1.0806   15.259   13.376   26.935   16.719  -5.5059   22.296   4.7445   1.5402   3.3256   1.5161 1.418828 2.161232 
1 1 1   21   30   20 o   5.4923   1.1699   33.333   13.976   20.096   17.277   58.393   23.772   4.2386   1.5555   6.7459   1.7478 -2.507283 2.339737 
1 1 1   21   30   21 o   6.8954   1.1465   60.066   14.961   60.191   18.362   59.818   25.805   7.1521   1.3327   6.6386   1.8660 0.5134912 2.293037 
1 1 1   21   30   22 o   3.1405   1.0340 -12.4425   14.174   7.1128   25.965 -20.7444   16.918   3.8752   1.7106   2.4058   1.1621 1.469387 2.068035 
1 1 1   21   31    0 o   9.2632   0.7448   89.547   13.527   91.107   17.596   87.292   21.152   9.3993   0.9360   9.1271   1.1587 0.2722521 1.489571 
1 1 1   21   31    1 o   5.4540   1.0708   32.172   11.948   27.031   15.381   39.992   18.971   4.9523   1.4561   5.9557   1.5703 -1.003396 2.141511 
1 1 1   21   31    2 o   2.4399   0.8303 -20.6454   11.101 -20.8338   13.683 -20.2827   18.986   2.1516   1.0408   2.7282   1.2941 -0.5765617 1.660655 
1 1 1   21   31    3 o   7.3424   0.9852   61.246   13.710   72.185   18.035   46.267   21.104   8.3152   1.0844   6.3697   1.6451 1.945528 1.970361 
1 1 1   21   31    4 o   5.1494   1.1661   28.495   13.628   22.228   18.131   36.634   20.662   4.6234   1.6046   5.6753   1.6925 -1.051835 2.332195 
1 1 1   21   31    5 o   5.0020   1.1246   27.684   12.735   31.080   17.527   23.885   18.536   5.2612   1.5565   4.7428   1.6236 0.5184188 2.249160 
1 1 1   21   31    6 o   5.6439   1.0405   34.459   12.505   19.154   16.807   53.437   18.715   4.3508   1.5422   6.9370   1.3972 -2.586233 2.081010 
1 1 1   21   31    7 o   9.5325   0.7721   95.220   14.238   66.512   19.346  129.145   21.031   7.9087   1.2231   11.156   0.9425 -3.247508 1.544136 
1 1 1   21   31    8 o   4.4561   1.0085   19.741   11.969   35.768   15.862  -1.4536   18.241   5.6324   1.4111   3.2798   1.4413 2.352564 2.017054 
1 1 1   21   31    9 o   10.270   0.7148  111.126   14.601  119.839   20.233  101.658   21.090   10.723   0.9434   9.8177   1.0741 0.9055223 1.429600 
1 1 1   21   31   10 o   9.8166   0.7322  101.837   14.352  105.558   20.026   97.906   20.580   10.019   0.9994   9.6143   1.0703 0.4045429 1.464346 
1 1 1   21   31   11 o   3.5641   1.0062   5.2085   11.696  -7.6154   16.054   19.714   17.074   2.8021   1.2810   4.3260   1.5522 -1.523906 2.012486 
1 1 1   21   31   12 o   4.3829   1.0045   21.573   10.428   13.724   16.036   27.323   13.727   3.8743   1.4823   4.8915   1.3560 -1.017234 2.008962 
1 1 1   21   31   13 o   10.789   0.6593  122.041   14.148  125.252   21.246  119.483   18.965   10.891   0.9754   10.686   0.8873 0.2049103 1.318594 
1 1 1   21   31   14 o   3.8865   0.9761   14.009   10.708  -1.1098   16.378   25.297   14.152   3.0814   1.3595   4.6915   1.4011 -1.610121 1.952238 
1 1 1   21   31   15 o   4.6701   1.1075   25.229   12.187   24.507   16.892   26.013   17.599   4.6124   1.5501   4.7278   1.5822 -0.1154046 2.214983 
1 1 1   21   31   16 o   6.0623   1.0447   43.303   13.047   26.921   17.741   62.596   19.253   4.7602   1.5886   7.3644   1.3572 -2.604197 2.089400 
1 1 1   21   31   17 o   4.7227   1.1079   25.434   12.659   15.387   17.160   37.429   18.751   3.9479   1.5273   5.4975   1.6053 -1.549565 2.215757 
1 1 1   21   31   18 o   5.4308   1.1859   39.815   14.803   46.659   17.496   22.578   27.767   6.2397   1.4323   4.6218   1.8906 1.617947 2.371857 
1 1 1   21   31   19 o   12.123   0.7671  159.947   18.000  153.128   22.613  171.740   29.738   11.909   0.9494   12.337   1.2053 -0.4275560 1.534292 
1 1 1   21   32    0 o   8.0675   0.9348   63.732   14.015   49.476   16.838   95.886   25.288   6.6995   1.3036   9.4354   1.3401 -2.735981 1.869520 
1 1 1   21   32    1 o   9.0391   0.7574   86.868   13.414   92.573   17.709   79.188   20.546   9.4420   0.9378   8.6362   1.1895 0.8058586 1.514707 
1 1 1   21   32    2 o   6.2730   1.0214   44.349   12.424   43.906   16.276   44.967   19.233   6.2796   1.3370   6.2663   1.5445 0.1330090E-01 2.042795 
1 1 1   21   32    3 o   4.6061   1.0998   23.086   12.018   25.032   15.731   20.360   18.624   4.7421   1.4891   4.4700   1.6188 0.2721429 2.199540 
1 1 1   21   32    4 o   4.7806   1.1361   25.193   12.783   24.717   17.172   25.785   19.142   4.7258   1.5622   4.8354   1.6500 -0.1095438 2.272224 
1 1 1   21   32    5 o   13.713   0.6323  196.312   17.267  213.324   24.197  178.657   24.649   14.350   0.8431   13.076   0.9426 1.274249 1.264621 
1 1 1   21   32    6 o   3.2737   0.9849   1.4429   11.397  -4.9013   15.143   9.7300   17.307   2.8257   1.2726   3.7216   1.5036 -0.8959048 1.969864 
1 1 1   21   32    7 o   14.404   0.6004  215.849   17.270  200.666   24.250  231.476   24.601   13.874   0.8740   14.935   0.8236 -1.061176 1.200896 
1 1 1   21   32    8 o   10.594   0.6938  118.516   14.677  111.210   20.782  125.785   20.731   10.250   1.0138   10.939   0.9476 -0.6892958 1.387676 
1 1 1   21   32    9 o   4.7935   1.0861   26.396   11.943   31.011   16.489   21.303   17.321   5.1577   1.5051   4.4294   1.5661 0.7283611 2.172111 
1 1 1   21   32   10 o   15.014   0.5945  235.924   17.757  211.919   25.363  258.999   24.868   14.224   0.8915   15.805   0.7867 -1.580192 1.189020 
1 1 1   21   32   11 o   3.5530   1.0186   7.2593   11.547  -0.0790   15.712   15.878   17.028   3.0685   1.3433   4.0376   1.5315 -0.9690371 2.037190 
1 1 1   21   32   12 o   5.2477   1.1022   32.844   12.397   31.284   17.022   34.606   18.092   5.1288   1.5377   5.3666   1.5796 -0.2377834 2.204463 
1 1 1   21   32   13 o   2.5246   0.8235  -8.3890   9.4362  -3.1291   15.006 -11.8293   12.136   2.8459   1.2755   2.2032   1.0420 0.6427169 1.647014 
1 1 1   21   32   14 o   6.9781   0.8716   53.830   11.823   62.461   18.334   47.686   15.469   7.4931   1.2234   6.4632   1.2418 1.029861 1.743173 
1 1 1   21   32   15 o   4.7477   1.0265   27.437   11.006   19.382   16.893   33.377   14.507   4.1864   1.5378   5.3089   1.3602 -1.122550 2.053052 
1 1 1   21   32   16 o   5.9668   1.0142   43.595   12.222   55.333   17.170   31.539   17.401   6.8975   1.2921   5.0360   1.5636 1.861459 2.028427 
1 1 1   21   32   17 o   7.3850   0.9281   63.412   13.407   58.477   18.453   68.929   19.512   7.0043   1.3663   7.7656   1.2563 -0.7612448 1.856123 
1 1 1   21   33    0 o   4.1474   0.9583   17.636   10.646   30.313   13.838  -0.7486   16.665   5.1583   1.3321   3.1366   1.3780 2.021693 1.916599 
1 1 1   21   33    1 o   4.7090   1.0400   27.069   12.105   36.249   14.184   2.4523   23.227   5.6658   1.2817   3.7521   1.6382 1.913720 2.080003 
1 1 1   21   33    2 o   4.2834   1.1294   16.396   12.240   11.609   14.749   26.987   21.937   3.6656   1.4166   4.9011   1.7593 -1.235518 2.258708 
1 1 1   21   33    3 o   7.2461   0.8867   58.065   12.421   58.994   16.540   56.864   18.811   7.4194   1.1147   7.0728   1.3793 0.3466210 1.773439 
1 1 1   21   33    4 o   5.8786   1.0727   40.587   12.691   41.082   17.529   40.042   18.398   5.9334   1.4816   5.8237   1.5516 0.1097450 2.145385 
1 1 1   21   33    5 o   6.5903   1.0316   50.223   13.222   47.750   18.132   53.033   19.324   6.4203   1.4468   6.7603   1.4710 -0.3400440 2.063234 
1 1 1   21   33    6 o   7.8268   0.8719   66.883   13.639   65.938   18.899   67.911   19.702   7.7788   1.2148   7.8748   1.2510 -0.9592438E-01 1.743736 
1 1 1   21   33    7 o   11.731   0.6448  144.798   15.127  146.716   21.384  142.876   21.402   11.813   0.9051   11.649   0.9186 0.1641903 1.289611 
1 1 1   21   33    8 o   15.540   0.5720  251.980   17.761  247.836   25.531  255.865   24.724   15.400   0.8289   15.680   0.7884 -0.2797070 1.143998 
1 1 1   21   33    9 o   6.4822   0.9849   49.078   12.384   51.649   17.211   46.319   17.833   6.7021   1.3309   6.2624   1.4521 0.4396710 1.969748 
1 1 1   21   33   10 o   3.4122   0.9848   6.4808   11.165   15.250   15.396  -3.2454   16.214   3.8813   1.4599   2.9431   1.3220 0.9381368 1.969545 
1 1 1   21   33   11 o   6.9220   0.9493   56.527   12.731   35.945   17.953   77.346   18.056   5.4089   1.5683   8.4351   1.0703 -3.026245 1.898692 
1 1 1   21   33   12 o   3.9761   1.0410   15.246   11.482   5.9889   15.774   25.678   16.744   3.3227   1.3975   4.6295   1.5433 -1.306808 2.081974 
1 1 1   21   33   13 o   8.3146   0.8265   77.271   13.596   65.077   19.114   89.762   19.345   7.5779   1.2612   9.0512   1.0686 -1.473290 1.653018 
1 1 1   21   33   14 o   5.4766   0.9970   36.414   10.851   37.115   17.112   35.943   14.032   5.4488   1.5153   5.5043   1.2961 -0.5556631E-01 1.993957 
1 1 1   21   34    0 o   2.7431   0.8809  -5.9874   10.217  -1.6294   16.450  -8.7248   13.037   3.0563   1.3547   2.4299   1.1264 0.6263514 1.761815 
1 1 1   21   34    1 o   5.9999   1.0418   42.911   12.449   37.563   18.493   47.342   16.834   5.5854   1.5830   6.4144   1.3547 -0.8289843 2.083532 
1 1 1   21   34    2 o   11.851   0.6875  151.167   15.953  137.931   24.470  160.950   21.038   11.311   1.0817   12.392   0.8489 -1.081211 1.375033 
1 1 1   21   34    3 o   9.9816   0.7721  105.601   15.255  126.269   23.613   90.794   19.986   10.802   1.0930   9.1611   1.0908 1.640843 1.544192 
1 1 1   21   34    4 o   4.9942   1.0574   29.288   12.143   16.390   17.218   42.051   17.128   4.0363   1.5379   5.9520   1.4518 -1.915716 2.114879 
1 1 1   21   34    5 o   6.2735   1.0283   46.763   12.667   42.570   17.694   51.173   18.143   5.9538   1.4896   6.5933   1.4180 -0.6394267 2.056579 
1 1 1   21   34    6 o   5.7364   1.0623   40.008   12.625   50.243   17.841   29.741   17.869   6.5274   1.4080   4.9455   1.5910 1.581866 2.124519 
1 1 1   21   34    7 o   5.8892   0.9675   42.366   11.797   55.796   15.838   25.630   17.680   7.1403   1.1091   4.6382   1.5857 2.502082 1.935061 
1 1 1   21   34    8 o   3.8749   1.0425   14.858   11.212   11.147   15.240   19.235   16.552   3.5849   1.4236   4.1648   1.5234 -0.5798972 2.085013 
1 1 1   21   34    9 o   4.1467   1.0613   19.305   11.317   17.541   15.622   21.254   16.418   4.0076   1.4778   4.2859   1.5237 -0.2783222 2.122648 
1 1 1   21   34   10 o   5.5539   1.0411   37.965   11.865   31.654   16.618   44.526   16.945   5.0451   1.5209   6.0626   1.4221 -1.017443 2.082141 
1 1 1   21   34   11 o   5.3850   1.0429   36.102   11.600   38.822   16.093   33.159   16.736   5.6293   1.4274   5.1406   1.5210 0.4887252 2.085853 
1 1 1   21   35    0 o   11.711   0.6142  144.242   14.272  153.261   21.823  137.501   18.866   11.998   0.9095   11.425   0.8256 0.5723591 1.228341 
1 1 1   21   35    1 o   4.6388   1.0086   22.509   10.918   41.107   17.280   10.149   14.087   5.8210   1.4808   3.4565   1.3699 2.364545 2.017238 
1 1 1   21   35    2 o   4.3127   1.0657   21.836   11.883   10.614   19.805   28.149   14.853   3.7874   1.5775   4.8380   1.4332 -1.050595 2.131313 
1 1 1   21   35    3 o   8.0982   0.8927   75.092   13.836   72.414   21.369   77.025   18.156   7.8161   1.4193   8.3803   1.0833 -0.5641685 1.785442 
1 1 1   21   35    4 o   4.3810   1.0954   22.837   12.186   16.987   19.093   26.857   15.829   4.0685   1.6004   4.6936   1.4961 -0.6250482 2.190776 
1 1 1   21   35    5 o   4.4742   1.0722   21.802   12.020   37.168   18.384   10.328   15.885   5.4115   1.5921   3.5368   1.4364 1.874735 2.144331 
1 1 1   21   35    6 o   11.842   0.6657  150.475   15.714  166.116   23.352  137.530   21.244   12.401   0.9416   11.283   0.9414 1.117159 1.331453 
1 1 1   21   35    7 f   5.6679   1.0019   41.037   13.204   15.071   19.850   61.643   17.683   3.9565   1.6061   7.3794   1.1982 -3.422935 2.003788 
1 1 1   22    0    0 o   20.182   0.7577  411.589   30.335  412.519   41.737  410.548   44.166   20.213   1.0387   20.152   1.1034 -0.000000 0.000000 
1 1 1   22    0    1 o   13.110   0.8787  175.956   22.499  162.508   30.521  191.963   33.297   12.550   1.2440   13.671   1.2413 -0.000000 0.000000 
1 1 1   22    0    2 o   4.7233   1.2857   25.806   17.270   58.489   23.234 -14.5490   25.817   6.9519   1.9318   2.4947   1.6971 -0.000000 0.000000 
1 1 1   22    0    3 o   11.203   0.9801  129.805   20.886  115.691   27.655  148.542   31.864   10.472   1.3885   11.933   1.3836 -0.000000 0.000000 
1 1 1   22    0    4 o   19.695   0.7862  391.099   30.675  359.652   42.065  426.814   44.830   18.841   1.1255   20.548   1.0980 -0.000000 0.000000 
1 1 1   22    0    5 o   15.849   0.8502  258.111   26.366  280.018   36.267  233.551   38.400   16.605   1.1032   15.094   1.2939 -0.000000 0.000000 
1 1 1   22    0    6 o   9.5611   1.1488   98.531   19.941   92.150   26.480  106.893   30.310   9.2011   1.5783   9.9210   1.6696 -0.000000 0.000000 
1 1 1   22    0    7 o   21.697   0.7744  474.540   33.336  460.760   45.396  490.668   49.110   21.359   1.0688   22.035   1.1210 -0.000000 0.000000 
1 1 1   22    0    8 o   6.4460   1.5800   54.162   18.767   42.918   25.441   67.585   27.796   5.4878   2.3051   7.4041   2.1616 -0.000000 0.000000 
1 1 1   22    0    9 o   23.772   0.7804  570.178   36.880  562.890   50.855  578.264   53.563   23.616   1.0819   23.929   1.1249 -0.000000 0.000000 
1 1 1   22    0   10 f   11.139   1.0311  131.168   21.757  133.156   29.619  128.839   32.065   11.271   1.3676   11.007   1.5435 -0.000000 0.000000 
1 1 1   22    0   11 o   6.8672   1.4964   60.410   18.538   74.673   26.114   45.920   26.321   8.0383   1.8676   5.6960   2.3385 -0.000000 0.000000 
1 1 1   22    0   12 o   6.7612   1.5630   58.537   19.013   47.654   25.872   71.317   28.036   5.8544   2.3029   7.6680   2.1140 -0.000000 0.000000 
1 1 1   22    0   13 f   9.0446   1.2937   91.793   20.426   74.263   27.944  111.908   29.933   7.8948   2.0479   10.194   1.5815 -0.000000 0.000000 
1 1 1   22    0   14 o   4.8818   1.6166   35.374   18.107   41.595   24.831   28.308   26.462   5.3866   2.2786   4.3769   2.2938 -0.000000 0.000000 
1 1 1   22    0   15 o   20.945   0.7970  444.223   33.158  437.845   46.264  450.961   47.547   20.791   1.1200   21.099   1.1342 -0.000000 0.000000 
1 1 1   22    0   16 o   13.090   0.9617  180.313   23.946  210.051   33.386  148.804   34.366   14.310   1.1852   11.871   1.5149 -0.000000 0.000000 
1 1 1   22    0   17 o   20.140   0.8044  412.371   32.101  434.056   44.993  389.888   45.814   20.696   1.0940   19.584   1.1795 -0.000000 0.000000 
1 1 1   22    0   18 f   12.985   0.9492  175.666   23.883  186.948   33.228  163.610   34.350   13.460   1.2597   12.510   1.4201 -0.000000 0.000000 
1 1 1   22    0   19 o   8.0363   1.3943   75.496   19.394   60.279   26.164   94.055   28.894   6.8838   2.1639   9.1888   1.7589 -0.000000 0.000000 
1 1 1   22    0   20 o   21.044   0.8028  449.385   33.557  440.200   46.962  458.968   47.967   20.822   1.1354   21.265   1.1352 -0.000000 0.000000 
1 1 1   22    0   21 o   2.3011   1.1104 -13.5856   15.978  -8.1990   21.404 -20.3638   24.011   2.3768   1.5958   2.2255   1.5445 -0.000000 0.000000 
1 1 1   22    0   22 o   3.8537   1.5124   19.223   18.195   30.553   25.120   6.7157   26.391   4.4971   2.2639   3.2104   2.0059 -0.000000 0.000000 
1 1 1   22    0   23 o   28.478   0.8106  820.859   45.994  823.880   64.650  817.764   65.449   28.534   1.1370   28.422   1.1557 -0.000000 0.000000 
1 1 1   22    0   24 o   3.9451   2.1984   21.999   25.781   21.999   25.781   0.0000   0.0000   3.9451   2.1984   3.9451   2.1984 -0.000000 0.000000 
1 1 1   22    0   25 o   7.9427   1.9384   74.373   26.676   74.373   26.676   0.0000   0.0000   7.9427   1.9384   7.9427   1.9384 -0.000000 0.000000 
1 1 1   22    0   26 o   3.1798   1.9768   7.4265   25.308   7.4265   25.308   0.0000   0.0000   3.1798   1.9768   3.1798   1.9768 -0.000000 0.000000 
1 1 1   22    0   27 o   11.168   1.5300  133.398   32.355  133.398   32.355   0.0000   0.0000   11.168   1.5300   11.168   1.5300 -0.000000 0.000000 
1 1 1   22    0   28 o   14.801   1.3067  226.970   37.988   0.0000   0.0000  226.970   37.988   14.801   1.3067   14.801   1.3067 -0.000000 0.000000 
1 1 1   22    0   29 o   5.1617   2.4458   40.765   28.669   0.0000   0.0000   40.765   28.669   5.1617   2.4458   5.1617   2.4458 -0.000000 0.000000 
1 1 1   22    0   30 o   10.257   1.7066  115.915   32.094   0.0000   0.0000  115.915   32.094   10.257   1.7066   10.257   1.7066 -0.000000 0.000000 
1 1 1   22    0   31 o   4.5508   1.6467   32.052   19.256   37.648   26.861   26.137   27.618   4.9298   2.3638   4.1717   2.2931 -0.000000 0.000000 
1 1 1   22    0   32 o   7.1001   1.6722   67.113   21.258   58.518   28.911   77.230   31.365   6.4503   2.4063   7.7498   2.3227 -0.000000 0.000000 
1 1 1   22    0   33 f   17.712   0.8558  324.704   29.872  292.486   41.999  357.688   42.495   16.782   1.2680   18.642   1.1498 -0.000000 0.000000 
1 1 1   22    0   34 o   1.9864   0.9971 -33.3548   16.556 -12.4398   23.452 -54.1317   23.374   2.3474   1.6025   1.6255   1.1869 -0.000000 0.000000 
1 1 1   22    0   35 o   10.123   1.2933  117.596   22.434   84.458   30.809  155.001   32.732   8.2293   2.1666   12.018   1.4130 -0.000000 0.000000 
1 1 1   22    0   36 o   4.7384   1.6405   36.426   18.426   36.190   26.129   36.660   25.987   4.7201   2.3212   4.7566   2.3190 -0.000000 0.000000 
1 1 1   22    0   37 o   4.7418   1.6418   36.659   18.778   29.053   25.899   45.091   27.267   4.1913   2.2478   5.2923   2.3935 -0.000000 0.000000 
1 1 1   22    0   38 f   2.7618   1.2695  -0.0427   17.081  -9.6346   23.602   10.508   24.753   2.3839   1.6220   3.1397   1.9533 -0.000000 0.000000 
1 1 1   22    0   39 f   3.1060   1.3655   10.231   17.155   5.5033   23.808   15.336   24.739   2.8749   1.8405   3.3372   2.0177 -0.000000 0.000000 
1 1 1   22    0   40 f   4.6985   1.6893   38.942   20.039   31.042   26.910   48.777   30.026   4.1610   2.2721   5.2360   2.5005 -0.000000 0.000000 
1 1 1   22    0   41 o   3.3148   1.4073  -6.4173   18.418 -34.0341   22.867   44.585   31.075   1.8043   1.2977   4.8252   2.4975 -0.000000 0.000000 
1 1 1   22    1    0 o   40.609   0.6059  1653.18   49.213  1652.56   69.500  1653.80   69.697   40.602   0.8559   40.617   0.8580 -0.1498032E-01 1.211887 
1 1 1   22    1    1 o   9.4129   0.7298   89.120   13.706   95.593   19.288   82.519   19.479   9.7603   0.9881   9.0655   1.0744 0.6948156 1.459644 
1 1 1   22    1    2 o   21.204   0.5383  450.779   22.807  427.558   32.199  474.158   32.309   20.654   0.7795   21.753   0.7426 -1.098717 1.076625 
1 1 1   22    1    3 o   19.539   0.5481  382.651   21.419  384.050   30.320  381.256   30.262   19.575   0.7745   19.503   0.7758 0.7142448E-01 1.096215 
1 1 1   22    1    4 o   19.325   0.5457  374.631   21.067  352.794   29.768  396.541   29.818   18.760   0.7934   19.891   0.7495 -1.131754 1.091457 
1 1 1   22    1    5 o   41.630   0.6241  1738.65   51.954  1705.17   73.401  1772.26   73.548   41.227   0.8902   42.033   0.8749 -0.8054924 1.248150 
1 1 1   22    1    6 o   35.448   0.5864  1260.23   41.569  1267.80   58.718  1252.62   58.856   35.555   0.8257   35.341   0.8327 0.2142525 1.172707 
1 1 1   22    1    7 o   23.830   0.5472  569.432   26.074  553.456   36.805  585.528   36.944   23.493   0.7833   24.166   0.7644 -0.6726933 1.094468 
1 1 1   22    1    8 o   19.063   0.5524  364.412   21.059  369.856   29.987  359.114   29.581   19.203   0.7808   18.922   0.7816 0.2809963 1.104790 
1 1 1   22    1    9 o   12.631   0.6416  160.747   16.107  139.557   22.679  182.314   22.880   11.785   0.9622   13.477   0.8489 -1.692071 1.283138 
1 1 1   22    1   10 o   39.323   0.6116  1552.92   48.089  1517.70   67.872  1588.43   68.145   38.874   0.8730   39.772   0.8567 -0.8986206 1.223123 
1 1 1   22    1   11 o   22.132   0.5502  491.670   24.348  481.069   34.436  502.267   34.431   21.893   0.7865   22.371   0.7695 -0.4789104 1.100316 
1 1 1   22    1   12 o   22.058   0.5515  488.475   24.326  496.437   34.438  480.546   34.367   22.238   0.7743   21.878   0.7854 0.3600273 1.102924 
1 1 1   22    1   13 o   14.772   0.6040  219.587   17.798  238.383   25.233  200.976   25.108   15.405   0.8190   14.139   0.8879 1.265782 1.207916 
1 1 1   22    1   14 o   15.168   0.5980  231.157   18.139  229.371   25.702  232.930   25.604   15.109   0.8505   15.227   0.8408 -0.1176014 1.195953 
1 1 1   22    1   15 o   27.123   0.5593  739.045   30.325  767.054   42.937  711.169   42.834   27.638   0.7768   26.608   0.8049 1.029921 1.118597 
1 1 1   22    1   16 o   9.0465   0.7880   83.713   14.042   68.543   20.157   98.015   19.572   8.2308   1.2245   9.8622   0.9923 -1.631424 1.576039 
1 1 1   22    1   17 o   19.956   0.5629  400.600   22.446  420.586   31.750  380.629   31.738   20.456   0.7760   19.455   0.8157 1.001087 1.125853 
1 1 1   22    1   18 o   5.9087   1.0764   36.969   12.832   33.398   18.510   40.273   17.805   5.6437   1.5782   6.1738   1.4642 -0.5301027 2.152818 
1 1 1   22    1   19 o   16.797   0.5852  284.153   19.622  263.513   27.718  304.888   27.781   16.181   0.8565   17.412   0.7977 -1.231396 1.170447 
1 1 1   22    1   20 f   18.521   0.5679  345.238   21.035  348.122   29.947  342.429   29.554   18.597   0.8051   18.445   0.8011 0.1520977 1.135812 
1 1 1   22    1   21 o   12.888   0.6541  167.911   16.809  152.569   23.752  183.303   23.791   12.292   0.9661   13.484   0.8822 -1.192133 1.308269 
1 1 1   22    1   22 o   36.580   0.6069  1348.92   44.393  1318.32   62.647  1379.78   62.917   36.161   0.8662   37.000   0.8502 -0.8387413 1.213775 
1 1 1   22    1   23 o   14.728   0.6221  219.127   18.281  235.761   25.825  202.419   25.883   15.294   0.8443   14.161   0.9138 1.132216 1.244172 
1 1 1   22    1   24 o   10.744   1.0022  117.719   21.332  141.146   31.169   97.079   29.257   11.762   1.3250   9.7266   1.5040 2.035179 2.004389 
1 1 1   22    1   25 o   10.811   0.9926  119.916   21.415  124.746   29.736  114.712   30.865   11.048   1.3458   10.574   1.4595 0.4736891 1.985235 
1 1 1   22    1   26 o   7.3763   1.3383   59.113   20.036   70.353   28.366   47.921   28.304   8.0683   1.8032   6.6844   1.9781 1.383933 2.676638 
1 1 1   22    1   27 o   9.9177   1.5475  101.650   30.695   0.0000   0.0000  101.650   30.695  ?   ?    9.9177   1.5475      ?      ? 
1 1 1   22    1   28 o   10.555   1.1239  117.822   22.880   97.562   32.216  138.440   32.501   9.5196   1.7568   11.590   1.4021 -2.070277 2.247751 
1 1 1   22    1   29 o   5.3150   1.2284   16.545   19.213   56.985   27.080 -24.4435   27.263   7.2092   1.8643   3.4208   1.6001 3.788388 2.456803 
1 1 1   22    1   30 o   12.895   0.9916  171.786   25.328  141.810   34.787  205.606   36.950   11.672   1.4901   14.118   1.3086 -2.445930 1.983155 
1 1 1   22    1   31 o   3.0275   0.9615 -10.4911   12.616   1.6249   17.889 -22.4810   17.796   3.4717   1.4756   2.5834   1.2331 0.8883216 1.922979 
1 1 1   22    1   32 o   7.6616   0.9645   62.354   14.429   56.797   20.321   68.003   20.490   7.2357   1.4546   8.0874   1.2668 -0.8516836 1.928937 
1 1 1   22    1   33 o   10.309   0.7849  111.530   15.870   88.877   22.768  132.934   22.132   9.2355   1.2326   11.382   0.9722 -2.146421 1.569898 
1 1 1   22    1   34 o   4.9017   1.1554   25.311   13.377   21.102   19.178   29.300   18.669   4.6223   1.6464   5.1812   1.6214 -0.5589285 2.310797 
1 1 1   22    1   35 o   4.9666   1.1354   26.559   12.988   21.482   18.308   31.702   18.428   4.5962   1.6114   5.3370   1.5999 -0.7408166 2.270773 
1 1 1   22    1   36 o   9.8838   0.7525  102.384   14.817  112.144   20.924   92.568   20.986   10.380   1.0079   9.3880   1.1177 0.9916315 1.505055 
1 1 1   22    1   37 o   6.6676   1.0465   50.711   13.593   52.485   19.224   48.938   19.224   6.7982   1.4577   6.5369   1.5020 0.2613754 2.093016 
1 1 1   22    1   38 o   6.5607   1.0604   50.549   13.701   59.610   19.131   41.007   19.632   7.2533   1.3690   5.8681   1.6197 1.385204 2.120730 
1 1 1   22    1   39 f   3.8155   1.0661   11.977   12.197   17.039   17.171   6.8217   17.328   4.1077   1.5424   3.5234   1.4722 0.5842252 2.132254 
1 1 1   22    1   40 o   3.1460   0.9668  -8.7313   12.842 -31.5337   17.883   15.550   18.454   2.2825   1.1223   4.0095   1.5746 -1.726965 1.933654 
1 1 1   22    1   41 o   4.2358   1.0101   14.043   13.073   41.444   18.266 -14.7341   18.719   5.7417   1.5531   2.7299   1.2920 3.011806 2.020261 
1 1 1   22    2    0 o   25.224   0.5267  637.701   26.558  653.473   37.397  621.654   37.723   25.539   0.7321   24.908   0.7572 0.6311569 1.053312 
1 1 1   22    2    1 o   18.923   0.5391  358.876   20.401  363.619   28.766  354.077   28.939   19.049   0.7550   18.797   0.7698 0.2523746 1.078274 
1 1 1   22    2    2 o   64.481   0.8078  4178.65  104.160  4104.54  147.228  4252.91  147.381   63.906   1.1519   65.057   1.1327 -1.150177 1.615524 
1 1 1   22    2    3 o   47.180   0.6627  2233.55   62.528  2257.89   88.498  2209.30   88.358   47.437   0.9328   46.922   0.9415 0.5146637 1.325362 
1 1 1   22    2    4 o   34.101   0.5747  1165.95   39.193  1173.37   55.442  1158.54   55.413   34.210   0.8103   33.992   0.8151 0.2175179 1.149338 
1 1 1   22    2    5 o   13.751   0.6075  189.664   16.704  189.907   23.891  189.431   23.365   13.759   0.8682   13.743   0.8500 0.1637840E-01 1.215036 
1 1 1   22    2    6 o   27.526   0.5520  759.671   30.387  756.346   42.872  763.028   43.076   27.466   0.7805   27.587   0.7807 -0.1210423 1.103938 
1 1 1   22    2    7 o   54.664   0.7269  3002.65   79.460  2955.40  112.267  3050.07  112.480   54.231   1.0351   55.097   1.0207 -0.8654099 1.453722 
1 1 1   22    2    8 o   7.1864   0.9379   53.376   13.029   68.537   18.800   39.367   18.072   8.2524   1.1391   6.1204   1.4903 2.132019 1.875752 
1 1 1   22    2    9 o   5.4369   1.0879   30.491   12.652   21.677   17.930   39.231   17.855   4.7662   1.5970   6.1075   1.4778 -1.341324 2.175812 
1 1 1   22    2   10 o   16.346   0.5765  268.227   18.846  271.638   26.645  264.812   26.660   16.451   0.8098   16.242   0.8207 0.2088318 1.153014 
1 1 1   22    2   11 o   29.679   0.5621  884.534   33.343  925.616   47.243  843.760   47.066   30.368   0.7778   28.990   0.8118 1.378611 1.124285 
1 1 1   22    2   12 o   14.243   0.6099  204.010   17.348  191.706   24.525  216.332   24.544   13.810   0.8879   14.675   0.8362 -0.8644781 1.219717 
1 1 1   22    2   13 o   4.1852   1.0868   13.956   11.982   17.813   17.424   10.496   16.503   4.4598   1.5714   3.9107   1.5019 0.5490873 2.173687 
1 1 1   22    2   14 o   21.258   0.5518  453.702   23.460  448.388   33.056  459.096   33.302   21.133   0.7821   21.384   0.7787 -0.2512188 1.103620 
1 1 1   22    2   15 o   7.2061   0.9094   53.398   12.828   51.062   18.169   55.720   18.115   6.9865   1.3491   7.4258   1.2198 -0.4392557 1.818777 
1 1 1   22    2   16 o   11.268   0.6876  128.018   15.480  134.698   21.885  121.328   21.900   11.565   0.9462   10.971   0.9981 0.5932941 1.375279 
1 1 1   22    2   17 o   33.051   0.5828  1098.66   38.524  1108.05   54.406  1089.23   54.555   33.194   0.8195   32.909   0.8289 0.2852707 1.165624 
1 1 1   22    2   18 o   18.443   0.5748  341.759   21.196  331.135   29.680  352.817   30.279   18.150   0.8176   18.736   0.8080 -0.5859051 1.149535 
1 1 1   22    2   19 o   19.876   0.5650  397.520   22.445  414.402   31.734  380.619   31.751   20.301   0.7816   19.451   0.8162 0.8498936 1.130044 
1 1 1   22    2   20 o   17.717   0.5827  316.157   20.640  309.224   29.365  322.927   29.017   17.523   0.8379   17.911   0.8100 -0.3881798 1.165441 
1 1 1   22    2   21 o   18.920   0.5733  360.625   21.681  375.251   30.623  345.928   30.699   19.308   0.7930   18.533   0.8282 0.7752323 1.146669 
1 1 1   22    2   22 o   10.717   0.7199  116.176   15.429  117.682   21.744  114.650   21.897   10.788   1.0077   10.646   1.0284 0.1422968 1.439843 
1 1 1   22    2   23 o   9.4578   0.7982   90.685   15.091   94.731   21.574   86.808   21.116   9.6658   1.1160   9.2498   1.1414 0.4160109 1.596344 
1 1 1   22    2   24 o   4.8208   1.3049   15.981   17.977   25.859   25.499   6.2190   25.349   5.3186   1.8980   4.3229   1.7912 0.9956937 2.609807 
1 1 1   22    2   25 o   8.7092   1.2297   81.260   20.664   89.756   29.371   72.934   29.077   9.1923   1.6586   8.2261   1.8159 0.9662733 2.459404 
1 1 1   22    2   26 o   11.260   1.0040  130.212   22.605  126.981   31.992  133.433   31.944   11.117   1.4389   11.404   1.4006 -0.2869482 2.008001 
1 1 1   22    2   27 o   15.325   0.8782  237.410   26.916   0.0000   0.0000  237.410   26.916  ?   ?    15.325   0.8782      ?      ? 
1 1 1   22    2   28 o   16.221   0.8731  269.647   28.296  281.544   39.822  257.513   40.214   16.594   1.1999   15.849   1.2687 0.7445097 1.746205 
1 1 1   22    2   29 o   6.7153   1.4123   48.999   21.034   33.143   30.549   63.291   29.004   5.8472   2.0785   7.5833   1.9126 -1.736058 2.824587 
1 1 1   22    2   30 o   6.0772   1.4587   38.161   21.157   37.457   29.871   38.870   29.969   6.0370   2.0611   6.1174   2.0646 -0.8033323E-01 2.917326 
1 1 1   22    2   31 o   8.2542   0.9160   71.617   14.738   64.560   20.746   78.808   20.942   7.7687   1.3860   8.7398   1.1981 -0.9710994 1.832075 
1 1 1   22    2   32 o   4.8514   1.1522   23.823   13.353   29.328   18.949   18.392   18.820   5.2320   1.6329   4.4709   1.6261 0.7610612 2.304453 
1 1 1   22    2   33 o   5.9533   1.1277   39.283   13.707   41.191   19.373   37.370   19.397   6.0967   1.5770   5.8098   1.6124 0.2868161 2.255374 
1 1 1   22    2   34 o   3.5877   0.9919  -3.0102   12.631   23.895   18.135 -28.3621   17.603   4.7779   1.6061   2.3976   1.1646 2.380319 1.983892 
1 1 1   22    2   35 o   6.9700   1.0194   53.734   13.742   56.203   19.505   51.300   19.364   7.1437   1.4152   6.7962   1.4676 0.3475065 2.038810 
1 1 1   22    2   36 o   2.9517   0.9339  -8.7923   11.966   4.0341   16.678 -22.4010   17.179   3.4194   1.4375   2.4840   1.1926 0.9353516 1.867786 
1 1 1   22    2   37 o   3.6499   1.0451   7.7650   12.088   14.614   17.334   1.2809   16.866   4.0307   1.5413   3.2691   1.4117 0.7616494 2.090126 
1 1 1   22    2   38 f   5.4328   1.1004   34.818   12.650   38.792   17.604   30.574   18.190   5.7549   1.5104   5.1107   1.6007 0.6441884 2.200829 
1 1 1   22    2   39 o   3.4951   0.9917   4.0372   11.659 -10.7251   16.099   20.321   16.908   2.6736   1.2436   4.3165   1.5451 -1.642866 1.983338 
1 1 1   22    2   40 o   6.1654   1.0991   46.715   13.800   57.837   19.581   35.740   19.451   6.9785   1.4503   5.3524   1.6518 1.626152 2.198112 
1 1 1   22    2   41 o   5.1261   1.0675   31.148   13.611   8.2817   19.194   54.277   19.303   3.6045   1.5301   6.6477   1.4889 -3.043195 2.134955 
1 1 1   22    3    0 f   18.756   0.5318  352.179   19.924  327.850   27.754  378.050   28.620   18.087   0.7672   19.424   0.7367 -1.337044 1.063661 
1 1 1   22    3    1 o   19.232   0.5306  370.792   20.401  378.997   28.718  362.432   28.988   19.448   0.7383   19.017   0.7622 0.4310360 1.061141 
1 1 1   22    3    2 o   49.001   0.6742  2409.54   66.073  2401.42   93.434  2417.67   93.447   48.918   0.9550   49.084   0.9519 -0.1657715 1.348397 
1 1 1   22    3    3 o   26.700   0.5442  714.602   29.059  703.252   41.065  725.986   41.127   26.488   0.7752   26.913   0.7641 -0.4256268 1.088430 
1 1 1   22    3    4 o   32.339   0.5675  1048.75   36.686  1087.67   51.949  1010.04   51.814   32.939   0.7886   31.739   0.8163 1.200027 1.134968 
1 1 1   22    3    5 f   21.550   0.5459  465.616   23.522  452.509   33.215  478.802   33.316   21.245   0.7817   21.855   0.7622 -0.6098690 1.091792 
1 1 1   22    3    6 o   16.707   0.5618  279.997   18.766  285.750   26.405  274.125   26.676   16.881   0.7821   16.533   0.8068 0.3483562 1.123610 
1 1 1   22    3    7 o   15.015   0.5903  227.240   17.643  247.133   24.603  206.181   25.313   15.698   0.7836   14.333   0.8830 1.365049 1.180612 
1 1 1   22    3    8 o   42.868   0.6350  1845.60   54.421  1899.76   76.923  1791.33   77.002   43.500   0.8842   42.235   0.9116 1.264931 1.269943 
1 1 1   22    3    9 o   23.900   0.5471  573.484   26.129  599.602   36.889  547.185   37.016   24.449   0.7544   23.352   0.7926 1.096840 1.094208 
1 1 1   22    3   10 o   15.236   0.5907  233.384   17.966  250.128   25.412  216.649   25.405   15.786   0.8049   14.687   0.8649 1.098629 1.181477 
1 1 1   22    3   11 o   6.9400   0.9720   50.175   13.182   39.389   18.691   60.849   18.595   6.1137   1.5318   7.7662   1.1971 -1.652521 1.944088 
1 1 1   22    3   12 o   18.433   0.5623  341.178   20.729  342.302   29.375  340.062   29.255   18.463   0.7955   18.402   0.7949 0.6044960E-01 1.124594 
1 1 1   22    3   13 o   21.471   0.5507  463.393   23.616  488.367   33.279  438.056   33.519   22.057   0.7544   20.885   0.8025 1.172251 1.101401 
1 1 1   22    3   14 o   15.563   0.5962  243.292   18.527  262.220   26.490  225.169   25.921   16.157   0.8197   14.969   0.8659 1.188788 1.192342 
1 1 1   22    3   15 o   10.239   1.0309  120.410   17.710  139.466   21.520   80.413   31.177   11.774   0.9139   8.7035   1.8482 3.070474 2.061768 
1 1 1   22    3   16 o   20.978   0.7198  462.291   27.641  494.687   33.684  395.508   48.363   22.190   0.7590   19.767   1.2233 2.422346 1.439646 
1 1 1   22    3   17 o   17.396   0.7366  307.798   23.594  311.798   28.410  298.907   42.355   17.610   0.8066   17.181   1.2326 0.4294872 1.473117 
1 1 1   22    3   18 o   19.231   0.5698  371.904   21.903  358.303   31.075  385.333   30.877   18.879   0.8230   19.583   0.7884 -0.7034016 1.139679 
1 1 1   22    3   19 o   8.3769   0.9011   73.631   14.180   50.649   19.835   97.657   20.280   6.9202   1.4780   9.8335   1.0312 -2.913289 1.802181 
1 1 1   22    3   20 o   3.5846   1.0455   3.9321   12.199   7.2837   17.267   0.5919   17.237   3.7634   1.5084   3.4058   1.4480 0.3575828 2.090918 
1 1 1   22    3   21 o   4.9222   1.0879   22.950   12.820   8.8000   18.023   37.445   18.241   3.9088   1.5494   5.9355   1.5276 -2.026640 2.175832 
1 1 1   22    3   22 o   24.051   0.5610  582.530   26.980  567.085   38.130  598.016   38.181   23.730   0.8034   24.372   0.7833 -0.6428013 1.122059 
1 1 1   22    3   23 o   16.889   0.7166  285.506   23.102  278.612   28.523  298.654   39.389   16.623   0.8579   17.155   1.1480 -0.5318508 1.433191 
1 1 1   22    3   24 o   5.7915   1.3620   33.141   18.728   24.504   26.585   41.650   26.387   5.2911   1.9314   6.2919   1.9209 -1.000754 2.723969 
1 1 1   22    3   25 o   31.814   0.8258  1029.56   52.516  992.243   74.194  1067.03   74.344   31.226   1.1880   32.401   1.1473 -1.174316 1.651522 
1 1 1   22    3   26 f   7.1042   1.2882   54.460   19.923   24.344   28.416   83.577   27.941   5.3499   1.9891   8.8584   1.6374 -3.508472 2.576348 
1 1 1   22    3   27 f   9.5568   1.1374   93.039   21.741   0.0000   0.0000   93.039   21.741  ?   ?    9.5568   1.1374      ?      ? 
1 1 1   22    3   28 o   9.0171   1.2347   87.004   21.761   99.140   30.729   74.795   30.821   9.7691   1.5727   8.2652   1.9038 1.503910 2.469378 
1 1 1   22    3   29 o   8.4454   1.3300   79.505   21.964   93.404   30.030   63.519   32.207   9.3221   1.6721   7.5688   2.0686 1.753319 2.659916 
1 1 1   22    3   30 o   9.1967   1.2147   90.760   21.821   80.050   30.627  101.801   31.096   8.5321   1.8483   9.8614   1.5766 -1.329367 2.429392 
1 1 1   22    3   31 o   7.1741   1.2019   51.212   16.468   37.415   20.082   79.531   28.771   5.8515   1.6466   8.4968   1.7513 -2.645344 2.403786 
1 1 1   22    3   32 o   8.3468   0.8790   72.380   14.674   73.000   20.775   71.763   20.728   8.3835   1.2390   8.3101   1.2472 0.7339287E-01 1.758011 
1 1 1   22    3   33 o   11.241   0.7178  130.172   16.112  138.756   22.836  121.664   22.735   11.620   0.9826   10.862   1.0466 0.7588358 1.435558 
1 1 1   22    3   34 o   9.2298   0.8318   89.446   15.203   75.533   21.481  103.410   21.521   8.4751   1.2673   9.9845   1.0777 -1.509403 1.663593 
1 1 1   22    3   35 f   7.2811   0.9829   57.558   14.001   64.613   20.027   50.812   19.582   7.8114   1.2819   6.7509   1.4902 1.060488 1.965709 
1 1 1   22    3   36 o   10.831   0.7166  122.477   15.492  116.076   22.153  128.605   21.674   10.536   1.0513   11.125   0.9741 -0.5883780 1.433213 
1 1 1   22    3   37 o   5.7116   0.9695   36.056   12.650   11.095   17.782   61.636   18.001   3.8389   1.5335   7.5842   1.1867 -3.745300 1.939049 
1 1 1   22    3   38 o   4.5103   1.0717   20.973   12.276   34.458   17.623   8.2585   17.112   5.4116   1.5494   3.6090   1.4811 1.802569 2.143408 
1 1 1   22    3   39 f   4.0031   1.0819   14.632   12.666   23.042   17.029   4.2190   18.948   4.5053   1.5555   3.5008   1.5040 1.004427 2.163719 
1 1 1   22    3   40 o   5.7692   1.1412   41.575   13.731   44.626   18.820   38.103   20.079   6.0356   1.5508   5.5027   1.6747 0.5329247 2.282408 
1 1 1   22    3   41 o   3.6122   1.0663   9.2289   12.954   13.914   18.351   4.5755   18.289   3.8452   1.5501   3.3792   1.4647 0.4659848 2.132621 
1 1 1   22    4    0 o   34.431   0.5668  1188.27   39.021  1154.01   54.885  1223.28   55.487   33.929   0.8088   34.934   0.7942 -1.004993 1.133555 
1 1 1   22    4    1 o   31.100   0.5524  969.993   34.340  998.961   48.349  940.501   48.783   31.571   0.7657   30.630   0.7963 0.9405231 1.104747 
1 1 1   22    4    2 o   20.915   0.5350  438.500   22.375  446.880   31.586  430.059   31.700   21.116   0.7479   20.714   0.7652 0.4023094 1.069983 
1 1 1   22    4    3 o   17.010   0.5616  290.065   19.104  283.817   26.901  296.421   27.135   16.825   0.7994   17.195   0.7890 -0.3701038 1.123230 
1 1 1   22    4    4 o   27.201   0.5447  741.665   29.634  731.725   41.754  751.754   42.064   27.017   0.7727   27.385   0.7680 -0.3676777 1.089483 
1 1 1   22    4    5 o   15.341   0.5757  236.644   17.592  261.826   24.902  211.555   24.855   16.160   0.7705   14.522   0.8558 1.638321 1.151500 
1 1 1   22    4    6 o   23.330   0.5439  546.156   25.356  569.653   35.744  522.357   35.973   23.837   0.7498   22.823   0.7881 1.014038 1.087775 
1 1 1   22    4    7 o   7.1726   0.9572   54.135   13.220   34.456   18.557   74.410   18.837   5.7441   1.5704   8.6010   1.0950 -2.856935 1.914438 
1 1 1   22    4    8 f   35.132   0.5855  1238.76   41.137  1242.76   58.035  1234.72   58.320   35.190   0.8246   35.075   0.8314 0.1150513 1.170958 
1 1 1   22    4    9 o   24.497   0.5466  602.337   26.773  618.103   37.751  586.382   37.976   24.821   0.7605   24.173   0.7855 0.6479263 1.093294 
1 1 1   22    4   10 o   23.298   0.5469  544.778   25.477  531.728   35.966  557.921   36.095   23.017   0.7813   23.579   0.7654 -0.5618172 1.093730 
1 1 1   22    4   11 o   19.899   0.5506  397.569   21.910  403.394   30.838  391.632   31.133   20.047   0.7691   19.751   0.7882 0.2962627 1.101259 
1 1 1   22    4   12 o   8.1997   0.8620   69.121   13.647   81.799   19.495   56.939   19.110   9.0089   1.0820   7.3905   1.3423 1.618431 1.724099 
1 1 1   22    4   13 o   4.4976   1.1081   18.433   12.234   18.391   17.337   18.475   17.266   4.4965   1.5685   4.4987   1.5656 -0.2230167E-02 2.216168 
1 1 1   22    4   14 o   13.662   0.6252  188.224   17.015  205.823   23.944  170.270   24.185   14.313   0.8364   13.011   0.9294 1.301898 1.250376 
1 1 1   22    4   15 o   18.362   0.5682  338.763   20.863  347.626   29.680  330.107   29.332   18.600   0.7978   18.124   0.8092 0.4759922 1.136366 
1 1 1   22    4   16 o   15.504   0.5941  241.914   18.405  253.833   26.043  230.021   26.015   15.888   0.8196   15.120   0.8603 0.7678356 1.188208 
1 1 1   22    4   17 o   3.5480   1.0274   2.3572   12.096  -7.1149   17.048   11.960   17.165   3.0490   1.3635   4.0470   1.5371 -0.9979827 2.054705 
1 1 1   22    4   18 o   47.435   0.6774  2266.60   64.261  2236.33   90.736  2297.07   91.023   47.116   0.9629   47.755   0.9530 -0.6391449 1.354794 
1 1 1   22    4   19 o   15.096   0.6070  229.790   18.283  210.620   25.762  249.243   25.951   14.457   0.8910   15.735   0.8246 -1.278445 1.214015 
1 1 1   22    4   20 o   23.881   0.5587  573.928   26.677  557.298   37.616  590.756   37.840   23.531   0.7993   24.230   0.7808 -0.6996193 1.117393 
1 1 1   22    4   21 o   10.556   0.7426  114.143   15.343   87.002   21.605  141.754   21.792   9.2603   1.1666   11.853   0.9193 -2.592305 1.485249 
1 1 1   22    4   22 o   11.718   0.7015  138.951   16.413  147.828   23.191  130.043   23.232   12.097   0.9585   11.338   1.0245 0.7591000 1.402966 
1 1 1   22    4   23 o   13.368   0.7618  173.460   19.570  155.647   24.039  208.464   33.699   12.410   0.9685   14.326   1.1761 -1.916275 1.523589 
1 1 1   22    4   24 o   6.2283   1.3385   40.803   18.129   40.436   24.903   41.217   26.443   6.1916   1.8607   6.2650   1.9247 -0.7338858E-01 2.677063 
1 1 1   22    4   25 o   16.188   0.8476  266.852   27.440  265.813   38.798  267.893   38.813   16.156   1.2008   16.220   1.1965 -0.6413651E-01 1.695116 
1 1 1   22    4   26 o   16.317   0.8531  271.895   27.772  251.914   39.421  291.583   39.132   15.708   1.2548   16.926   1.1560 -1.217909 1.706113 
1 1 1   22    4   27 o   13.823   0.9165  193.450   25.338   0.0000   0.0000  193.450   25.338  ?   ?    13.823   0.9165      ?      ? 
1 1 1   22    4   28 o   11.447   1.0766  135.780   24.640  131.423   34.444  140.347   35.263   11.257   1.5299   11.637   1.5151 -0.3799028 2.153159 
1 1 1   22    4   29 o   11.546   1.0289  139.127   23.504  161.275   33.166  116.783   33.313   12.510   1.3255   10.582   1.5741 1.928587 2.057853 
1 1 1   22    4   30 o   7.4850   1.2443   60.198   17.101   58.582   20.345   64.086   31.566   7.3971   1.4269   7.5729   2.0389 -0.1757622 2.488590 
1 1 1   22    4   31 o   9.7072   1.0480  100.059   17.805   99.837   21.103  100.607   33.169   9.8624   1.0699   9.5520   1.8023 0.3104343 2.095941 
1 1 1   22    4   32 o   7.4147   1.0083   60.397   14.536   30.575   20.124   92.935   21.021   5.3364   1.6854   9.4930   1.1072 -4.156616 2.016536 
1 1 1   22    4   33 o   7.1642   1.0337   56.227   14.305   56.056   20.522   56.388   19.951   7.1446   1.4846   7.1838   1.4388 -0.3916693E-01 2.067448 
1 1 1   22    4   34 o   7.4233   0.9819   60.124   14.135   70.683   19.762   49.063   20.227   8.2164   1.2026   6.6302   1.5527 1.586261 1.963896 
1 1 1   22    4   35 o   3.3948   1.0216   2.3780   12.163   1.4221   17.252   3.3228   17.151   3.3527   1.4376   3.4370   1.4520 -0.8438683E-01 2.043262 
1 1 1   22    4   36 o   7.0208   0.9833   54.664   13.485   67.093   19.101   42.313   19.041   7.9529   1.2009   6.0888   1.5574 1.864172 1.966630 
1 1 1   22    4   37 o   9.7055   0.7568   99.884   14.685   99.659   21.021  100.098   20.522   9.6872   1.0850   9.7239   1.0552 -0.3668022E-01 1.513523 
1 1 1   22    4   38 o   3.9892   1.0550   12.027   12.242  -0.9402   16.669   27.209   18.037   3.1214   1.3746   4.8570   1.6009 -1.735590 2.110078 
1 1 1   22    4   39 o   5.9128   1.0038   42.809   13.475   65.572   18.139   14.781   20.129   7.7460   1.1709   4.0796   1.6309 3.666451 2.007654 
1 1 1   22    4   40 o   8.0274   0.8852   72.242   14.152   71.539   19.155   73.088   21.002   8.0241   1.1936   8.0306   1.3076 -0.6449699E-02 1.770426 
1 1 1   22    4   41 o   6.8460   1.0489   58.667   14.336   41.459   20.790   74.266   19.795   5.6105   1.7033   8.0815   1.2247 -2.471068 2.097896 
1 1 1   22    5    0 o   30.008   0.5453  902.732   32.717  912.729   45.946  892.449   46.599   30.177   0.7613   29.838   0.7809 0.3388863 1.090536 
1 1 1   22    5    1 o   11.486   0.6374  132.286   14.632  125.286   20.453  139.625   20.942   11.175   0.9151   11.798   0.8875 -0.6233158 1.274835 
1 1 1   22    5    2 o   12.611   0.6150  159.635   15.478  146.685   21.752  172.917   22.030   12.092   0.8995   13.131   0.8388 -1.039523 1.229912 
1 1 1   22    5    3 o   4.9252   1.0689   23.829   11.963   33.195   16.951   14.535   16.885   5.6349   1.4837   4.2155   1.5391 1.419333 2.137797 
1 1 1   22    5    4 o   3.2592   0.9598  -2.8460   11.329   11.252   15.962 -17.1604   16.084   3.9294   1.4847   2.5891   1.2167 1.340333 1.919537 
1 1 1   22    5    5 o   12.302   0.6462  152.718   15.805  169.611   22.150  135.197   22.558   13.002   0.8518   11.603   0.9721 1.399481 1.292478 
1 1 1   22    5    6 o   15.782   0.5777  249.863   18.233  249.252   25.621  250.489   25.952   15.763   0.8127   15.801   0.8212 -0.3852844E-01 1.155345 
1 1 1   22    5    7 o   14.712   0.5862  217.196   17.247  221.090   24.451  213.341   24.331   14.843   0.8236   14.580   0.8344 0.2631025 1.172427 
1 1 1   22    5    8 o   40.556   0.6196  1651.90   50.256  1665.63   70.868  1638.01   71.280   40.727   0.8700   40.386   0.8825 0.3414993 1.239246 
1 1 1   22    5    9 o   37.472   0.5993  1410.13   44.908  1436.77   63.495  1383.47   63.525   37.827   0.8393   37.116   0.8558 0.7111740 1.198629 
1 1 1   22    5   10 o   28.118   0.5551  793.641   31.214  789.780   44.082  797.523   44.206   28.050   0.7858   28.187   0.7841 -0.1373749 1.110106 
1 1 1   22    5   11 o   25.875   0.5500  672.200   28.459  681.756   40.306  662.698   40.188   26.059   0.7733   25.691   0.7821 0.3679676 1.099908 
1 1 1   22    5   12 o   25.419   0.5494  648.740   27.928  661.864   39.597  635.749   39.397   25.675   0.7711   25.162   0.7829 0.5131645 1.098857 
1 1 1   22    5   13 o   20.840   0.5541  436.320   23.076  454.485   32.554  417.974   32.716   21.278   0.7650   20.401   0.8018 0.8764248 1.108195 
1 1 1   22    5   14 o   15.950   0.5873  255.608   18.734  251.589   26.338  259.724   26.652   15.823   0.8322   16.077   0.8289 -0.2540741 1.174582 
1 1 1   22    5   15 o   18.111   0.5655  329.888   20.461  311.199   28.905  348.659   28.967   17.594   0.8214   18.628   0.7775 -1.033955 1.131052 
1 1 1   22    5   16 o   14.165   0.6182  201.872   17.492  188.484   24.475  215.849   25.008   13.683   0.8944   14.647   0.8537 -0.9639769 1.236396 
1 1 1   22    5   17 o   18.403   0.5687  340.527   20.917  354.363   29.567  326.664   29.596   18.779   0.7872   18.027   0.8209 0.7526665 1.137365 
1 1 1   22    5   18 o   18.407   0.5704  340.962   20.981  354.905   29.556  326.797   29.789   18.789   0.7865   18.025   0.8263 0.7643051 1.140796 
1 1 1   22    5   19 o   23.780   0.5571  569.078   26.493  577.002   37.341  561.047   37.593   23.948   0.7796   23.611   0.7961 0.3364582 1.114253 
1 1 1   22    5   20 o   11.701   0.6779  138.432   15.827  148.774   22.348  128.024   22.418   12.144   0.9201   11.257   0.9957 0.8870430 1.355730 
1 1 1   22    5   21 o   8.1678   0.8595   67.776   14.040   67.183   19.746   68.382   19.966   8.1318   1.2141   8.2037   1.2169 -0.7190418E-01 1.718965 
1 1 1   22    5   22 o   28.655   0.7073  835.136   37.933  844.495   46.290  816.003   66.184   28.958   0.7993   28.352   1.1672 0.6054688 1.414609 
1 1 1   22    5   23 o   17.146   0.7178  298.161   23.255  299.644   28.594  295.263   39.966   17.242   0.8292   17.050   1.1721 0.1928539 1.435697 
1 1 1   22    5   24 o   6.3948   1.1857   38.166   15.062   25.135   18.327   65.279   26.437   4.9930   1.6118   7.7965   1.7396 -2.803448 2.371490 
1 1 1   22    5   25 o   17.587   0.8256  314.832   29.038  310.633   41.134  319.003   40.998   17.467   1.1774   17.706   1.1577 -0.2389946 1.651264 
1 1 1   22    5   26 f   6.5672   1.3217   44.786   19.449   68.323   27.827   22.308   27.194   7.9487   1.7931   5.1858   1.9423 2.762833 2.643465 
1 1 1   22    5   27 o   8.1845   1.2641   68.616   20.693   0.0000   0.0000   68.616   20.693  ?   ?    8.1845   1.2641      ?      ? 
1 1 1   22    5   28 o   4.7818   1.9052   14.305   27.382   0.0000   0.0000   14.305   27.382  ?   ?    4.7818   1.9052      ?      ? 
1 1 1   22    5   29 o   4.5011   1.2965   9.2792   18.695   17.772   25.872  -0.0000   27.043   4.8501   1.8757   4.1520   1.7904 0.6980968 2.592984 
1 1 1   22    5   30 o   4.8955   1.2381   14.702   15.703   0.8298   19.292   41.939   27.032   3.5644   1.5241   6.2266   1.9515 -2.662264 2.476113 
1 1 1   22    5   31 o   5.9728   1.2843   38.695   16.206   38.471   20.022   39.121   27.596   5.9206   1.6364   6.0250   1.9799 -0.1044545 2.568568 
1 1 1   22    5   32 o   4.3601   1.1435   16.752   13.297   14.435   19.046   18.957   18.574   4.2308   1.6161   4.4894   1.6180 -0.2585592 2.286915 
1 1 1   22    5   33 f   6.8580   1.0345   52.010   14.106   68.099   19.786   35.380   20.116   8.0705   1.2258   5.6454   1.6667 2.425036 2.068972 
1 1 1   22    5   34 o   5.7760   1.1268   37.273   13.466   40.824   19.344   33.933   18.757   6.0334   1.5832   5.5186   1.6038 0.5148554 2.253610 
1 1 1   22    5   35 o   11.003   0.7133  125.777   15.683  122.374   22.456  129.017   21.912   10.847   1.0351   11.159   0.9818 -0.3121271 1.426671 
1 1 1   22    5   36 o   6.4722   0.9957   48.171   13.373   22.141   19.116   73.117   18.714   4.6185   1.6439   8.3259   1.1238 -3.707332 1.991365 
1 1 1   22    5   37 f   4.2613   1.1140   18.329   12.570   17.850   17.684   18.819   17.871   4.2265   1.5696   4.2962   1.5812 -0.6966400E-01 2.227962 
1 1 1   22    5   38 o   3.5867   1.0114   7.0770   11.816   18.818   16.244  -6.1126   17.218   4.2172   1.5139   2.9561   1.3417 1.261062 2.022889 
1 1 1   22    5   39 o   3.8380   1.0779   12.286   12.408   7.8254   16.845   17.576   18.345   3.5214   1.4597   4.1546   1.5863 -0.6332028 2.155768 
1 1 1   22    5   40 o   3.3349   1.0029   1.3209   12.196  -9.8783   16.336   15.422   18.331   2.6912   1.2520   3.9786   1.5671 -1.287416 2.005879 
1 1 1   22    5   41 o   4.6181   1.1628   26.583   13.691   21.671   20.100   30.834   18.700   4.3245   1.6583   4.9116   1.6306 -0.5871482 2.325658 
1 1 1   22    6    0 o   17.653   0.5347  312.486   18.869  321.313   26.588  303.528   26.784   17.905   0.7425   17.401   0.7696 0.5040321 1.069354 
1 1 1   22    6    1 o   38.147   0.5906  1459.20   45.049  1422.19   63.392  1496.95   64.030   37.657   0.8417   38.636   0.8286 -0.9788742 1.181129 
1 1 1   22    6    2 o   31.976   0.5596  1025.24   35.785  1032.63   50.353  1017.70   50.864   32.093   0.7845   31.859   0.7983 0.2342319 1.119229 
1 1 1   22    6    3 f   29.038   0.5473  845.458   31.786  856.054   44.933  834.844   44.971   29.221   0.7689   28.856   0.7792 0.3652592 1.094700 
1 1 1   22    6    4 o   12.814   0.6086  164.898   15.580  169.695   21.763  159.855   22.315   13.006   0.8367   12.621   0.8840 0.3850393 1.217186 
1 1 1   22    6    5 o   19.084   0.5434  365.442   20.731  374.366   29.087  356.229   29.555   19.322   0.7527   18.846   0.7841 0.4760551 1.086890 
1 1 1   22    6    6 o   2.4109   0.8113 -21.4972   10.918 -12.5107   15.302 -30.8159   15.582   2.6556   1.2272   2.1663   1.0616 0.4892442 1.622681 
1 1 1   22    6    7 o   35.112   0.5825  1237.50   40.890  1200.06   57.703  1275.27   57.953   34.576   0.8344   35.647   0.8129 -1.070576 1.164920 
1 1 1   22    6    8 o   11.181   0.6710  125.665   15.001  125.947   21.016  125.371   21.420   11.194   0.9387   11.167   0.9590 0.2684689E-01 1.341949 
1 1 1   22    6    9 o   23.075   0.5423  534.361   25.022  544.881   35.435  523.898   35.338   23.302   0.7603   22.848   0.7733 0.4544487 1.084517 
1 1 1   22    6   10 o   7.4065   0.9058   56.304   13.128   53.492   18.540   59.131   18.593   7.1594   1.3441   7.6536   1.2147 -0.4942055 1.811682 
1 1 1   22    6   11 o   22.333   0.5492  500.717   24.528  508.835   34.914  492.806   34.467   22.512   0.7755   22.154   0.7779 0.3577042 1.098388 
1 1 1   22    6   12 o   6.0459   1.0444   38.213   12.847   52.424   18.571   25.169   17.792   7.0819   1.3606   5.0100   1.5850 2.071934 2.088880 
1 1 1   22    6   13 o   33.272   0.5788  1112.17   38.500  1155.03   54.583  1069.73   54.313   33.912   0.8048   32.631   0.8322 1.281216 1.157699 
1 1 1   22    6   14 o   8.4582   0.8149   72.916   13.606   59.828   19.314   85.810   19.171   7.6899   1.2558   9.2264   1.0389 -1.536517 1.629861 
1 1 1   22    6   15 o   8.9725   0.7777   81.313   13.954   82.829   19.765   79.807   19.702   9.0566   1.0912   8.8885   1.1083 0.1680794 1.555328 
1 1 1   22    6   16 o   5.3253   1.1130   29.078   12.978   20.605   18.366   37.526   18.340   4.6937   1.6157   5.9569   1.5310 -1.263270 2.225919 
1 1 1   22    6   17 o   14.090   0.6110  199.699   17.215  195.181   24.292  204.258   24.400   13.929   0.8720   14.251   0.8561 -0.3217459 1.221962 
1 1 1   22    6   18 o   4.5814   1.1107   19.493   12.393   14.885   17.463   24.168   17.589   4.2502   1.5632   4.9126   1.5783 -0.6624684 2.221377 
1 1 1   22    6   19 o   13.390   0.6308  180.737   16.892  179.429   23.778  182.069   24.002   13.342   0.8911   13.439   0.8930 -0.9754944E-01 1.261556 
1 1 1   22    6   20 o   19.234   0.5732  372.589   22.042  379.966   31.046  365.091   31.300   19.428   0.7990   19.040   0.8220 0.3877926 1.146315 
1 1 1   22    6   21 o   20.406   0.7328  439.585   27.447  473.081   33.590  372.285   47.611   21.679   0.7747   19.133   1.2442 2.546129 1.465678 
1 1 1   22    6   22 o   14.284   0.6229  205.868   17.791  209.804   25.064  201.872   25.256   14.424   0.8689   14.145   0.8928 0.2785988 1.245770 
1 1 1   22    6   23 o   20.814   0.6887  437.634   27.098  436.947   33.279  438.986   46.680   20.826   0.7990   20.801   1.1221 0.2548218E-01 1.377452 
1 1 1   22    6   24 o   12.549   0.8593  171.359   19.564  192.520   24.135  130.811   33.409   13.811   0.8738   11.288   1.4799 2.523441 1.718583 
1 1 1   22    6   25 o   4.9189   1.1934   10.770   17.952 -27.0690   25.685   46.911   25.102   3.2370   1.5263   6.6007   1.8351 -3.363692 2.386877 
1 1 1   22    6   26 o   20.989   1.1351  448.426   47.652   0.0000   0.0000  448.426   47.652  ?   ?    20.989   1.1351      ?      ? 
1 1 1   22    6   27 o   8.8700   1.1832   80.387   20.989   0.0000   0.0000   80.387   20.989  ?   ?    8.8700   1.1832      ?      ? 
1 1 1   22    6   28 o   4.5577   1.9032   6.9158   28.937   0.0000   0.0000   6.9158   28.937  ?   ?    4.5577   1.9032      ?      ? 
1 1 1   22    6   29 o   5.8347   1.3996   34.716   19.492   31.844   27.172   37.759   27.976   5.6546   1.9642   6.0147   1.9943 -0.3600430 2.799160 
1 1 1   22    6   30 o   17.279   0.7383  301.628   24.122  293.893   29.479  317.303   41.965   17.009   0.8666   17.550   1.1956 -0.5409718 1.476612 
1 1 1   22    6   31 o   5.2245   1.2018   17.530   15.297  -0.0296   18.521   55.222   27.134   3.4408   1.4827   7.0082   1.8918 -3.567435 2.403589 
1 1 1   22    6   32 o   9.2502   0.8203   88.568   15.118   78.718   21.016   99.132   21.765   8.7042   1.2072   9.7961   1.1109 -1.091884 1.640583 
1 1 1   22    6   33 f   9.7684   0.7904   99.954   15.276   85.229   21.868  113.989   21.350   9.0279   1.2111   10.509   1.0158 -1.481041 1.580726 
1 1 1   22    6   34 o   4.2020   1.1028   15.437   12.568   21.601   17.785   9.2880   17.764   4.5931   1.5895   3.8110   1.5290 0.7821321 2.205527 
1 1 1   22    6   35 o   6.0110   1.0933   40.804   13.330   48.223   19.078   33.726   18.633   6.5557   1.4890   5.4664   1.6013 1.089312 2.186661 
1 1 1   22    6   36 o   5.3478   1.1129   32.529   12.800   37.985   18.332   27.340   17.880   5.7516   1.5560   4.9440   1.5916 0.8075271 2.225797 
1 1 1   22    6   37 o   8.5442   0.8360   78.954   14.207   70.087   20.089   87.826   20.096   8.0252   1.2516   9.0631   1.1087 -1.037858 1.672024 
1 1 1   22    6   38 o   4.0171   1.0779   15.558   11.971   17.748   16.584   13.176   17.297   4.1474   1.5237   3.8868   1.5251 0.2606595 2.155786 
1 1 1   22    6   39 o   10.447   0.7453  117.456   15.525  111.823   20.984  124.268   23.075   10.189   1.0297   10.704   1.0779 -0.5153837 1.490689 
1 1 1   22    6   40 o   3.1439   0.9770  -0.1018   12.133   6.9866   16.771  -7.8873   17.576   3.4268   1.4411   2.8610   1.3197 0.5658290 1.954084 
1 1 1   22    7    0 o   20.170   0.5283  408.391   21.279  427.243   29.811  388.807   30.385   20.647   0.7219   19.693   0.7714 0.9537125 1.056540 
1 1 1   22    7    1 o   35.719   0.5773  1279.67   41.237  1290.04   57.991  1269.07   58.652   35.866   0.8084   35.572   0.8244 0.2948112 1.154655 
1 1 1   22    7    2 o   27.392   0.5375  752.157   29.444  745.166   41.309  759.377   41.980   27.263   0.7576   27.521   0.7627 -0.2582493 1.075015 
1 1 1   22    7    3 o   14.975   0.5675  224.937   16.994  225.235   23.782  224.626   24.291   14.986   0.7935   14.965   0.8116 0.2129078E-01 1.135054 
1 1 1   22    7    4 o   41.021   0.6171  1688.92   50.628  1674.51   71.486  1703.41   71.711   40.845   0.8751   41.196   0.8704 -0.3517761 1.234226 
1 1 1   22    7    5 o   4.6057   1.0681   19.777   11.806   28.528   16.621   10.864   16.774   5.2496   1.5052   3.9618   1.5159 1.287728 2.136242 
1 1 1   22    7    6 o   24.939   0.5426  623.957   27.062  623.341   38.283  624.573   38.261   24.927   0.7679   24.951   0.7667 -0.2473450E-01 1.085138 
1 1 1   22    7    7 o   24.027   0.5419  579.258   26.026  554.176   36.626  604.840   36.988   23.500   0.7793   24.553   0.7532 -1.053514 1.083790 
1 1 1   22    7    8 o   30.796   0.5636  952.016   34.715  939.140   48.964  965.030   49.226   30.587   0.8004   31.006   0.7938 -0.4197178 1.127297 
1 1 1   22    7    9 o   20.458   0.5498  421.049   22.433  455.195   31.628  386.482   31.822   21.298   0.7425   19.618   0.8110 1.679836 1.099583 
1 1 1   22    7   10 o   21.575   0.5479  467.335   23.640  464.514   33.238  470.222   33.630   21.510   0.7726   21.641   0.7770 -0.1312828 1.095753 
1 1 1   22    7   11 o   21.644   0.5435  470.660   23.508  452.090   33.414  488.858   33.079   21.219   0.7874   22.069   0.7494 -0.8502522 1.087035 
1 1 1   22    7   12 o   21.631   0.5497  469.775   23.782  466.114   33.606  473.448   33.660   21.546   0.7798   21.716   0.7750 -0.1693954 1.099449 
1 1 1   22    7   13 o   19.281   0.5551  373.581   21.374  399.405   30.369  348.233   30.088   19.944   0.7614   18.618   0.8080 1.326231 1.110223 
1 1 1   22    7   14 o   19.508   0.5575  382.421   21.751  376.815   30.672  388.094   30.851   19.364   0.7920   19.652   0.7849 -0.2885303 1.115071 
1 1 1   22    7   15 o   11.852   0.6551  141.517   15.519  147.425   21.995  135.659   21.901   12.100   0.9089   11.604   0.9437 0.4960127 1.310211 
1 1 1   22    7   16 o   5.6529   1.0673   33.560   12.590   23.698   17.844   43.336   17.767   4.8955   1.5913   6.4104   1.4229 -1.514849 2.134673 
1 1 1   22    7   17 o   21.581   0.5532  468.135   23.870  454.810   33.651  481.630   33.865   21.271   0.7910   21.891   0.7735 -0.6206989 1.106351 
1 1 1   22    7   18 o   6.8112   1.0251   49.133   13.539   52.140   19.075   46.080   19.220   7.0331   1.4052   6.5892   1.4930 0.4438558 2.050261 
1 1 1   22    7   19 o   27.281   0.5643  749.123   30.782  724.026   43.373  774.593   43.693   26.818   0.8086   27.744   0.7874 -0.9254837 1.128699 
1 1 1   22    7   20 o   5.3741   1.0642   29.621   12.776   45.100   18.008   13.937   18.127   6.5240   1.4205   4.2242   1.5851 2.299783 2.128436 
1 1 1   22    7   21 o   4.0425   1.0978   11.267   12.525   7.8745   17.372   14.941   18.076   3.8017   1.5166   4.2834   1.5877 -0.4817212 2.195645 
1 1 1   22    7   22 o   9.9004   0.7658   99.293   15.157   98.238   21.098  100.418   21.790   9.8475   1.0712   9.9533   1.0946 -0.1058273 1.531581 
1 1 1   22    7   23 o   11.468   0.8293  128.373   18.411  114.219   22.840  154.625   31.107   10.616   1.0758   12.320   1.2624 -1.704767 1.658624 
1 1 1   22    7   24 o   9.7148   0.9279   95.223   17.169   92.519   21.134  100.470   29.443   9.5445   1.1071   9.8850   1.4893 -0.3404179 1.855722 
1 1 1   22    7   25 o   13.640   0.9327  193.535   24.790  145.070   35.160  241.442   34.957   11.873   1.4807   15.407   1.1344 -3.534448 1.865315 
1 1 1   22    7   26 o   22.013   1.1314  493.660   49.814   0.0000   0.0000  493.660   49.814  ?   ?    22.013   1.1314      ?      ? 
1 1 1   22    7   27 o   10.649   1.0520  115.379   22.407   0.0000   0.0000  115.379   22.407  ?   ?    10.649   1.0520      ?      ? 
1 1 1   22    7   28 o   13.253   0.9324  178.253   24.714   0.0000   0.0000  178.253   24.714  ?   ?    13.253   0.9324      ?      ? 
1 1 1   22    7   29 o   9.2645   1.2513   93.858   22.412  127.786   32.126   61.691   31.281   11.088   1.4487   7.4413   2.0407 3.646483 2.502628 
1 1 1   22    7   30 o   12.178   0.8606  152.988   19.741  152.558   24.178  153.850   34.192   12.218   0.9894   12.137   1.4085 0.8108711E-01 1.721292 
1 1 1   22    7   31 f   8.6472   1.1115   76.039   17.703   67.711   21.302   94.630   31.829   8.0545   1.3224   9.2398   1.7870 -1.185262 2.223075 
1 1 1   22    7   32 o   8.6221   0.8534   77.382   14.713   77.088   21.000   77.666   20.620   8.6022   1.2206   8.6421   1.1930 -0.3992271E-01 1.706821 
1 1 1   22    7   33 f   8.4893   0.8652   75.596   14.659   70.246   20.737   80.938   20.724   8.1743   1.2684   8.8043   1.1769 -0.6300001 1.730329 
1 1 1   22    7   34 o   3.7223   1.0642   7.6198   12.400   2.5665   17.177   13.119   17.918   3.4061   1.4468   4.0386   1.5612 -0.6324792 2.128480 
1 1 1   22    7   35 o   3.6385   1.0553   6.2930   12.525   12.672   17.503  -0.4002   17.929   3.9633   1.5400   3.3136   1.4432 0.6497490 2.110520 
1 1 1   22    7   36 o   11.837   0.6872  146.454   16.263  144.995   22.678  148.000   23.336   11.781   0.9624   11.893   0.9811 -0.1115217 1.374368 
1 1 1   22    7   37 o   4.6250   1.0633   23.048   12.453   7.3555   18.243   36.740   17.041   3.6395   1.5148   5.6105   1.4926 -1.970968 2.126577 
1 1 1   22    7   38 o   5.1466   1.0902   31.069   12.522   21.321   17.661   40.924   17.757   4.4109   1.5790   5.8823   1.5036 -1.471404 2.180426 
1 1 1   22    7   39 o   8.2767   0.8854   76.577   14.523   76.610   19.349   76.535   21.980   8.3408   1.1599   8.2126   1.3382 0.1281099 1.770899 
1 1 1   22    7   40 o   3.0998   0.9578  -1.7010   11.585 -11.6896   15.477   11.027   17.471   2.5362   1.1924   3.6634   1.4992 -1.127197 1.915602 
1 1 1   22    8    0 o   35.847   0.5749  1288.68   41.213  1268.45   57.888  1309.46   58.687   35.562   0.8139   36.132   0.8121 -0.5704727 1.149780 
1 1 1   22    8    1 o   5.6826   1.0222   33.839   11.638   33.417   16.142   34.297   16.796   5.6456   1.4284   5.7196   1.4626 -0.7400751E-01 2.044405 
1 1 1   22    8    2 o   36.554   0.5836  1340.72   42.628  1266.20   59.921  1417.07   60.656   35.523   0.8434   37.585   0.8069 -2.062305 1.167254 
1 1 1   22    8    3 o   19.473   0.5365  380.835   20.860  404.677   29.403  356.677   29.598   20.089   0.7318   18.857   0.7848 1.232864 1.073067 
1 1 1   22    8    4 o   30.805   0.5545  952.031   34.163  957.782   48.283  946.265   48.343   30.898   0.7813   30.711   0.7871 0.1870594 1.109029 
1 1 1   22    8    5 o   9.8951   0.7014   98.538   13.856  105.505   19.642   91.635   19.550   10.245   0.9586   9.5448   1.0241 0.7005911 1.402738 
1 1 1   22    8    6 o   12.776   0.6204  164.112   15.805  180.469   22.519  148.231   22.188   13.406   0.8398   12.146   0.9134 1.260801 1.240845 
1 1 1   22    8    7 o   10.985   0.6693  121.297   14.701  125.255   20.918  117.435   20.664   11.162   0.9370   10.807   0.9561 0.3552008 1.338661 
1 1 1   22    8    8 o   28.206   0.5511  798.685   31.085  803.224   43.794  794.076   44.129   28.287   0.7741   28.125   0.7845 0.1629906 1.102129 
1 1 1   22    8    9 o   17.647   0.5577  312.602   19.676  324.988   28.087  300.666   27.571   17.991   0.7806   17.303   0.7967 0.6877880 1.115378 
1 1 1   22    8   10 o   22.297   0.5446  499.420   24.266  521.459   34.272  477.266   34.362   22.792   0.7518   21.801   0.7881 0.9912682 1.089182 
1 1 1   22    8   11 o   14.471   0.6017  210.854   17.318  183.632   24.293  238.983   24.694   13.515   0.8987   15.427   0.8004 -1.911372 1.203443 
1 1 1   22    8   12 o   8.3989   0.8094   71.144   13.588   72.238   19.610   70.133   18.844   8.4600   1.1590   8.3378   1.1300 0.1222420 1.618732 
1 1 1   22    8   13 o   20.531   0.5497  423.647   22.562  410.633   32.011  436.492   31.804   20.215   0.7918   20.846   0.7628 -0.6303940 1.099459 
1 1 1   22    8   14 o   25.836   0.5506  670.907   28.445  686.343   40.325  655.621   40.130   26.133   0.7715   25.539   0.7857 0.5939140 1.101153 
1 1 1   22    8   15 o   7.3202   0.9478   56.859   13.290   72.062   18.486   40.593   19.121   8.4482   1.0941   6.1922   1.5481 2.255971 1.895679 
1 1 1   22    8   16 o   8.2904   0.8517   71.077   13.553   85.593   19.224   56.729   19.111   9.2121   1.0434   7.3686   1.3464 1.843534 1.703397 
1 1 1   22    8   17 o   10.882   0.7035  120.485   15.168  136.970   21.216  103.252   21.693   11.658   0.9100   10.106   1.0732 1.551481 1.407078 
1 1 1   22    8   18 o   27.837   0.5610  780.221   31.199  736.596   44.012  824.285   44.233   27.050   0.8135   28.624   0.7727 -1.574154 1.121984 
1 1 1   22    8   19 o   19.188   0.5654  370.460   21.688  355.192   30.341  386.413   31.014   18.782   0.8077   19.593   0.7915 -0.8107605 1.130836 
1 1 1   22    8   20 o   11.900   0.6871  144.721   16.093  116.175   22.870  172.719   22.650   10.712   1.0675   13.089   0.8652 -2.376891 1.374127 
1 1 1   22    8   21 o   12.802   0.6467  165.480   16.554  169.922   23.366  161.004   23.455   12.977   0.9003   12.628   0.9287 0.3487434 1.293457 
1 1 1   22    8   22 f   9.2638   0.7978   87.312   14.731   79.675   20.939   94.796   20.728   8.8550   1.1823   9.6725   1.0715 -0.8174772 1.595616 
1 1 1   22    8   23 o   6.0341   1.1377   26.232   15.619   2.2276   19.028   75.804   27.345   3.6408   1.5333   8.4274   1.6813 -4.786569 2.275453 
1 1 1   22    8   24 o   6.4557   1.2473   40.940   15.758   33.011   19.022   58.287   28.135   5.5845   1.6129   7.3270   1.9030 -1.742529 2.494505 
1 1 1   22    8   25 o   5.7977   1.2473   30.226   18.607  -1.9814   26.572   61.214   26.064   4.0712   1.7651   7.5243   1.7628 -3.453089 2.494601 
1 1 1   22    8   26 o   3.9261   1.5710   8.5893   18.698   0.0000   0.0000   8.5893   18.698  ?   ?    3.9261   1.5710      ?      ? 
1 1 1   22    8   27 o   3.0413   1.3724  -8.4364   17.711   0.0000   0.0000  -8.4364   17.711  ?   ?    3.0413   1.3724      ?      ? 
1 1 1   22    8   28 o   8.5342   1.2229   74.759   20.873   0.0000   0.0000   74.759   20.873  ?   ?    8.5342   1.2229      ?      ? 
1 1 1   22    8   29 o   19.904   0.8440  407.383   33.585  408.730   46.928  405.969   48.087   19.945   1.1764   19.862   1.2105 0.8305359E-01 1.687991 
1 1 1   22    8   30 o   13.390   0.8431  193.006   20.580  206.714   25.065  164.646   36.052   14.249   0.8796   12.531   1.4386 1.718109 1.686143 
1 1 1   22    8   31 o   7.1605   1.2258   55.027   16.617   50.232   20.315   64.721   28.886   6.7630   1.5368   7.5580   1.9101 -0.7949777 2.451614 
1 1 1   22    8   32 o   2.5227   0.8516 -21.1364   11.992 -18.3380   17.338 -23.7026   16.603   2.6349   1.2459   2.4106   1.1612 0.2242773 1.703110 
1 1 1   22    8   33 o   3.7114   1.0228   2.9306   12.651 -17.0938   17.885   22.986   17.899   2.7206   1.2800   4.7022   1.5955 -1.981564 2.045505 
1 1 1   22    8   34 o   4.0631   1.1048   13.551   12.739   17.010   17.313   9.4668   18.810   4.2462   1.5573   3.8800   1.5675 0.3661535 2.209577 
1 1 1   22    8   35 o   9.8123   0.7620  100.991   14.953  101.282   21.110  100.699   21.185   9.8280   1.0740   9.7966   1.0812 0.3142738E-01 1.523959 
1 1 1   22    8   36 o   4.9037   1.1235   27.257   12.706   31.794   17.868   22.615   18.072   5.2378   1.5766   4.5695   1.6011 0.6683025 2.246994 
1 1 1   22    8   37 o   5.3442   1.0968   33.672   12.468   36.855   17.333   30.260   17.947   5.6048   1.5116   5.0836   1.5896 0.5212173 2.193589 
1 1 1   22    8   38 o   3.4759   1.0419   5.1602   12.420   2.6234   16.315   8.6571   19.154   3.2315   1.3920   3.7204   1.5506 -0.4889417 2.083756 
1 1 1   22    8   39 o   5.1832   1.2230   34.677   15.720   19.720   26.026   43.267   19.724   4.4755   1.8305   5.8910   1.6224 -1.415527 2.446018 
1 1 1   22    8   40 o   5.2214   1.1894   30.546   14.957   58.139   24.183   13.451   19.035   6.5950   1.7883   3.8479   1.5687 2.747095 2.378828 
1 1 1   22    9    0 f   19.283   0.5277  372.477   20.335  352.747   28.304  393.528   29.236   18.755   0.7546   19.811   0.7379 -1.055712 1.055387 
1 1 1   22    9    1 o   35.252   0.5726  1246.76   40.367  1232.61   56.753  1261.25   57.428   35.049   0.8096   35.454   0.8099 -0.4047318 1.145164 
1 1 1   22    9    2 o   22.902   0.5290  525.901   24.226  514.543   33.897  537.760   34.638   22.650   0.7483   23.155   0.7480 -0.5053825 1.057996 
1 1 1   22    9    3 f   14.742   0.5684  218.521   16.717  234.907   23.562  201.913   23.721   15.302   0.7699   14.182   0.8363 1.119431 1.136733 
1 1 1   22    9    4 o   28.609   0.5437  821.458   31.100  842.810   43.899  799.942   44.067   28.984   0.7573   28.234   0.7804 0.7495937 1.087433 
1 1 1   22    9    5 o   30.439   0.5545  929.886   33.757  921.374   47.605  938.494   47.875   30.299   0.7856   30.580   0.7828 -0.2805824 1.109015 
1 1 1   22    9    6 o   13.056   0.6073  171.188   15.836  159.040   22.154  183.883   22.646   12.581   0.8804   13.531   0.8368 -0.9501123 1.214673 
1 1 1   22    9    7 o   19.120   0.5465  366.796   20.881  347.117   29.210  387.361   29.861   18.594   0.7854   19.645   0.7600 -1.050814 1.092955 
1 1 1   22    9    8 o   15.599   0.5778  245.426   17.921  215.696   25.396  274.915   25.293   14.650   0.8668   16.548   0.7642 -1.898443 1.155553 
1 1 1   22    9    9 o   4.7175   1.0874   21.836   11.783   21.294   16.618   22.384   16.711   4.6743   1.5364   4.7607   1.5393 -0.8637714E-01 2.174864 
1 1 1   22    9   10 o   23.116   0.5432  536.819   25.089  563.167   35.443  510.358   35.520   23.688   0.7481   22.545   0.7877 1.142416 1.086388 
1 1 1   22    9   11 o   34.568   0.5852  1200.60   40.461  1203.22   57.181  1197.97   57.261   34.606   0.8262   34.530   0.8291 0.7613373E-01 1.170475 
1 1 1   22    9   12 o   24.646   0.5477  610.180   26.998  602.170   38.105  618.253   38.256   24.483   0.7782   24.809   0.7710 -0.3258438 1.095483 
1 1 1   22    9   13 o   22.108   0.5457  491.186   24.129  494.635   34.208  487.771   34.040   22.186   0.7709   22.031   0.7725 0.1547050 1.091414 
1 1 1   22    9   14 o   19.827   0.5607  395.171   22.232  394.061   31.685  396.248   31.201   19.799   0.8002   19.855   0.7857 -0.5675697E-01 1.121437 
1 1 1   22    9   15 o   27.251   0.5541  746.174   30.197  740.733   42.739  751.597   42.671   27.151   0.7871   27.351   0.7801 -0.1995373 1.108133 
1 1 1   22    9   16 o   15.594   0.5871  244.629   18.309  240.564   25.740  248.792   26.048   15.462   0.8323   15.725   0.8282 -0.2626762 1.174195 
1 1 1   22    9   17 o   20.913   0.5557  440.366   23.225  422.223   32.953  458.274   32.738   20.481   0.8045   21.344   0.7669 -0.8628082 1.111450 
1 1 1   22    9   18 o   29.440   0.5659  872.412   33.318  863.392   47.025  881.503   47.211   29.286   0.8029   29.593   0.7977 -0.3068275 1.131749 
1 1 1   22    9   19 o   9.4115   0.7713   89.872   14.493   94.304   20.272   85.239   20.727   9.6537   1.0500   9.1694   1.1302 0.4842615 1.542680 
1 1 1   22    9   20 o   13.942   0.6236  195.982   17.379  194.261   24.152  197.831   25.027   13.880   0.8700   14.004   0.8936 -0.1237631 1.247193 
1 1 1   22    9   21 o   10.759   0.9051  120.788   17.895  125.715   21.695  110.300   31.651   11.152   0.9727   10.366   1.5267 0.7865725 1.810210 
1 1 1   22    9   22 o   6.6623   1.5044   47.285   19.571   47.285   19.571   0.0000   0.0000   6.6623   1.5044  ?   ?       ?      ? 
1 1 1   22    9   23 o   16.414   0.8368  271.820   27.472  271.820   27.472   0.0000   0.0000   16.414   0.8368  ?   ?       ?      ? 
1 1 1   22    9   24 o   11.097   0.8477  121.072   18.201  109.268   22.593  142.899   30.722   10.372   1.0891   11.822   1.2994 -1.450479 1.695446 
1 1 1   22    9   25 o   3.8377   1.1751  -8.1224   17.843   11.442   24.574 -29.9417   25.951   4.4886   1.7993   3.1867   1.5120 1.301846 2.350186 
1 1 1   22    9   26 o   21.687   0.8222  475.307   35.663   0.0000   0.0000  475.307   35.663  ?   ?    21.687   0.8222      ?      ? 
1 1 1   22    9   27 o   15.553   0.8867  245.098   27.582   0.0000   0.0000  245.098   27.582  ?   ?    15.553   0.8867      ?      ? 
1 1 1   22    9   28 o   6.2114   1.5591   41.815   19.339   0.0000   0.0000   41.815   19.339  ?   ?    6.2114   1.5591      ?      ? 
1 1 1   22    9   29 o   18.749   0.7232  358.451   25.530  356.478   31.218  362.433   44.363   18.741   0.8329   18.757   1.1826 -0.1588249E-01 1.446440 
1 1 1   22    9   30 o   15.408   0.7681  239.092   22.002  230.518   26.411  258.533   39.770   15.042   0.8779   15.775   1.2605 -0.7336388 1.536124 
1 1 1   22    9   31 o   4.1315   1.1461   10.282   14.984   22.411   18.439 -13.2976   25.710   4.7120   1.6191   3.5509   1.6224 1.161063 2.292119 
1 1 1   22    9   32 o   5.5262   1.0679   32.350   13.276   13.714   18.372   52.716   19.205   4.1205   1.5841   6.9318   1.4327 -2.811334 2.135883 
1 1 1   22    9   33 o   10.521   0.7387  114.790   15.543  115.678   21.940  113.895   22.023   10.564   1.0384   10.478   1.0510 0.8623219E-01 1.477465 
1 1 1   22    9   34 o   9.2318   0.8200   89.059   14.887  112.605   21.983   69.112   20.234   10.390   1.0578   8.0732   1.2531 2.317169 1.639922 
1 1 1   22    9   35 o   8.6858   0.8053   80.018   13.910   70.503   19.612   89.651   19.733   8.1362   1.2052   9.2354   1.0683 -1.099165 1.610538 
1 1 1   22    9   36 o   5.3416   1.2336   31.635   14.537   42.610   25.097   26.093   17.834   5.8916   1.8844   4.7915   1.5924 1.100142 2.467182 
1 1 1   22    9   37 o   6.3008   1.1881   44.533   14.604   61.848   25.590   36.169   17.785   7.0740   1.8033   5.5277   1.5475 1.546253 2.376256 
1 1 1   22    9   38 o   9.0644   1.0546   96.269   17.669   93.815   29.464   97.648   22.080   8.6963   1.7546   9.4325   1.1704 -0.7361717 2.109110 
1 1 1   22    9   39 o   5.4745   1.2488   38.857   15.460   37.078   24.788   39.990   19.777   5.3254   1.8745   5.6236   1.6505 -0.2981458 2.497561 
1 1 1   22    9   40 o   5.5778   1.2804   39.684   15.869   54.636   26.650   31.470   19.753   6.2156   1.9360   4.9399   1.6761 1.275693 2.560752 
1 1 1   22   10    0 f   12.024   0.5955  145.153   14.315  145.868   20.051  144.410   20.445   12.054   0.8317   11.993   0.8524 0.6153488E-01 1.190901 
1 1 1   22   10    1 o   34.386   0.5670  1186.58   38.991  1175.20   54.843  1198.20   55.446   34.219   0.8013   34.552   0.8024 -0.3330803 1.133987 
1 1 1   22   10    2 o   12.112   0.6136  147.893   14.772  167.226   20.934  128.719   20.847   12.907   0.8110   11.318   0.9210 1.589368 1.227156 
1 1 1   22   10    3 f   16.419   0.5529  270.549   18.157  267.754   25.565  273.395   25.793   16.334   0.7826   16.505   0.7814 -0.1712303 1.105891 
1 1 1   22   10    4 o   32.798   0.5634  1079.87   36.957  1087.97   52.235  1071.74   52.294   32.921   0.7933   32.674   0.8003 0.2475967 1.126849 
1 1 1   22   10    5 f   21.892   0.5367  480.951   23.487  460.589   32.987  501.889   33.449   21.421   0.7700   22.363   0.7478 -0.9421520 1.073361 
1 1 1   22   10    6 o   24.512   0.5372  603.295   26.308  568.697   37.019  638.596   37.393   23.800   0.7777   25.225   0.7412 -1.424866 1.074344 
1 1 1   22   10    7 o   27.458   0.5439  756.971   29.868  762.834   42.112  751.037   42.368   27.565   0.7639   27.350   0.7746 0.2154827 1.087852 
1 1 1   22   10    8 o   19.029   0.5511  364.194   20.920  393.444   29.566  334.867   29.605   19.799   0.7467   18.260   0.8107 1.539228 1.102128 
1 1 1   22   10    9 o   6.9442   0.9414   50.446   12.586   52.051   17.476   48.716   18.142   7.0702   1.2832   6.8181   1.3778 0.2521510 1.882809 
1 1 1   22   10   10 o   14.721   0.5899  218.659   17.271  193.514   24.528  243.389   24.325   13.873   0.8840   15.568   0.7812 -1.694633 1.179729 
1 1 1   22   10   11 o   13.694   0.6056  188.802   16.567  196.651   23.235  180.685   23.629   13.986   0.8306   13.402   0.8815 0.5842323 1.211227 
1 1 1   22   10   12 o   10.029   0.7141  101.726   14.281   95.007   20.498  108.064   19.907   9.7024   1.0563   10.356   0.9612 -0.6534519 1.428162 
1 1 1   22   10   13 o   34.680   0.5872  1209.58   40.727  1217.36   57.612  1201.82   57.582   34.792   0.8280   34.568   0.8329 0.2239265 1.174406 
1 1 1   22   10   14 o   10.116   0.7132  103.118   14.395   93.968   20.122  112.710   20.603   9.6532   1.0422   10.578   0.9739 -0.9245176 1.426432 
1 1 1   22   10   15 o   6.3770   0.9914   43.136   12.769   59.590   17.898   26.079   18.223   7.6747   1.1660   5.0793   1.6038 2.595421 1.982842 
1 1 1   22   10   16 o   22.487   0.5476  508.711   24.628  509.534   34.852  507.889   34.807   22.506   0.7743   22.469   0.7745 0.3640747E-01 1.095200 
1 1 1   22   10   17 o   4.8038   1.0897   22.670   12.238   14.255   17.535   30.661   17.088   4.2092   1.5630   5.3984   1.5188 -1.189296 2.179384 
1 1 1   22   10   18 o   3.3118   0.9884  -0.7278   11.689   8.2073   16.212 -10.4015   16.869   3.7292   1.4722   2.8945   1.3192 0.8346858 1.976838 
1 1 1   22   10   19 o   10.371   0.7297  108.846   15.117  102.422   21.286  115.381   21.472   10.059   1.0581   10.682   1.0050 -0.6237516 1.459321 
1 1 1   22   10   20 o   3.4039   0.9757  -2.2442   11.805   15.983   16.639 -20.7209   16.752   4.2654   1.5321   2.5424   1.2087 1.722957 1.951460 
1 1 1   22   10   21 o   18.637   0.5777  350.092   21.515  331.838   30.298  368.661   30.558   18.143   0.8350   19.130   0.7987 -0.9866772 1.155454 
1 1 1   22   10   22 o   13.100   0.8612  189.172   20.076  213.519   24.505  139.470   35.012   14.550   0.8421   11.651   1.5025 2.898692 1.722417 
1 1 1   22   10   23 o   10.027   0.9213  102.779   17.607  102.776   21.839  102.785   29.761   10.060   1.0855   9.9933   1.4891 0.6671047E-01 1.842693 
1 1 1   22   10   24 o   12.951   0.8163  175.466   19.822  185.769   24.579  156.297   33.526   13.554   0.9067   12.348   1.3576 1.206262 1.632523 
1 1 1   22   10   25 o   17.336   0.8316  307.683   28.733  279.895   40.776  335.088   40.495   16.539   1.2327   18.133   1.1166 -1.594381 1.663241 
1 1 1   22   10   26 o   9.6479   1.1491   95.059   22.173   0.0000   0.0000   95.059   22.173  ?   ?    9.6479   1.1491      ?      ? 
1 1 1   22   10   27 o   4.3615   1.6066   16.360   18.455   0.0000   0.0000   16.360   18.455  ?   ?    4.3615   1.6066      ?      ? 
1 1 1   22   10   28 o   5.6701   1.6465   34.668   19.776   0.0000   0.0000   34.668   19.776  ?   ?    5.6701   1.6465      ?      ? 
1 1 1   22   10   29 o   7.9748   1.1909   70.786   17.352   73.854   20.829   63.829   31.369   8.4463   1.2330   7.5033   2.0377 0.9430838 2.381729 
1 1 1   22   10   30 f   8.8139   1.1307   87.713   18.322   97.136   23.034   71.478   30.234   9.6831   1.1894   7.9448   1.9233 1.738266 2.261395 
1 1 1   22   10   31 o   9.1890   1.0682   88.305   18.204   82.318   22.244  100.447   31.677   8.8731   1.2534   9.5048   1.7301 -0.6317310 2.136438 
1 1 1   22   10   32 o   5.5983   1.2729   30.564   18.981   58.213   25.974  -1.1206   27.805   7.1293   1.8164   4.0672   1.7836 3.062114 2.545736 
1 1 1   22   10   33 o   9.0961   1.0589   94.327   17.420   77.848   29.048  103.581   21.768   8.2247   1.8146   9.9675   1.0920 -1.742885 2.117810 
1 1 1   22   10   34 o   12.973   0.8125  180.609   19.666  167.256   33.799  187.442   24.180   12.475   1.3547   13.472   0.8974 -0.9968920 1.625000 
1 1 1   22   10   35 o   7.2094   1.1378   57.086   15.459   73.746   26.319   48.312   19.100   7.9267   1.7104   6.4922   1.5010 1.434505 2.275614 
1 1 1   22   10   36 o   6.7358   1.1867   54.277   15.536   54.636   25.795   54.072   19.462   6.6282   1.8665   6.8434   1.4661 -0.2151809 2.373420 
1 1 1   22   10   37 o   3.1782   0.9773   1.1367   11.558   0.5110   15.750   1.8668   17.014   3.0950   1.3502   3.2614   1.4132 -0.1663814 1.954507 
1 1 1   22   10   38 o   3.4622   1.0139   4.6823   12.402   17.071   16.898  -9.7834   18.259   4.0485   1.5281   2.8758   1.3331 1.172703 2.027816 
1 1 1   22   10   39 o   7.3257   1.0021   65.878   14.090   81.453   19.128   47.399   20.835   8.5773   1.1151   6.0742   1.6653 2.503033 2.004138 
1 1 1   22   11    0 o   25.964   0.5288  676.209   27.421  628.948   38.369  725.547   39.203   25.035   0.7663   26.893   0.7289 -1.858372 1.057584 
1 1 1   22   11    1 o   23.699   0.5251  563.576   24.881  549.065   35.163  578.127   35.211   23.392   0.7516   24.005   0.7334 -0.6130409 1.050138 
1 1 1   22   11    2 o   22.681   0.5270  516.190   23.892  492.000   33.574  541.010   34.008   22.142   0.7582   23.221   0.7323 -1.079405 1.054050 
1 1 1   22   11    3 o   12.991   0.5836  169.484   15.160  163.941   21.301  175.173   21.581   12.776   0.8337   13.207   0.8170 -0.4315472 1.167263 
1 1 1   22   11    4 o   23.644   0.5315  561.068   25.130  557.776   35.131  564.519   35.963   23.574   0.7451   23.715   0.7582 -0.1405296 1.063080 
1 1 1   22   11    5 o   5.6241   1.0178   33.165   11.606   40.095   16.617   26.563   16.218   6.1736   1.3804   5.0746   1.4961 1.098959 2.035662 
1 1 1   22   11    6 o   24.811   0.5365  617.824   26.621  607.039   37.365  628.941   37.936   24.591   0.7597   25.031   0.7578 -0.4399338 1.073056 
1 1 1   22   11    7 o   6.8641   0.9016   48.868   12.031   56.681   16.911   40.860   17.120   7.4974   1.1278   6.2309   1.4071 1.266578 1.803272 
1 1 1   22   11    8 o   13.527   0.6028  184.265   16.241  164.669   22.901  204.092   23.036   12.798   0.8947   14.255   0.8080 -1.456845 1.205550 
1 1 1   22   11    9 o   4.2419   1.0606   15.693   11.404   10.670   16.409   20.385   15.860   3.9131   1.4988   4.5707   1.5009 -0.6575642 2.121123 
1 1 1   22   11   10 f   9.8963   0.7110   98.762   14.063  102.889   19.857   94.608   19.920   10.106   0.9825   9.6870   1.0282 0.4186077 1.422082 
1 1 1   22   11   11 o   6.0694   1.0212   39.162   12.525   25.615   17.691   52.776   17.736   5.0300   1.5791   7.1087   1.2952 -2.078617 2.042325 
1 1 1   22   11   12 o   12.185   0.6565  152.106   15.686  120.761   22.583  181.326   21.804   10.941   1.0320   13.429   0.8118 -2.488128 1.313056 
1 1 1   22   11   13 o   11.044   0.6774  122.854   14.958  126.995   21.214  118.760   21.094   11.231   0.9445   10.858   0.9714 0.3723831 1.354850 
1 1 1   22   11   14 o   12.633   0.6317  160.740   15.918  176.133   22.721  145.903   22.307   13.230   0.8587   12.035   0.9268 1.194963 1.263420 
1 1 1   22   11   15 o   17.340   0.5637  302.759   19.532  288.142   27.648  317.321   27.596   16.919   0.8171   17.761   0.7769 -0.8415756 1.127469 
1 1 1   22   11   16 o   13.911   0.6017  194.958   16.739  193.165   23.704  196.742   23.642   13.847   0.8559   13.976   0.8458 -0.1288528 1.203356 
1 1 1   22   11   17 o   25.313   0.5499  645.007   27.828  622.751   39.336  667.306   39.374   24.873   0.7907   25.753   0.7645 -0.8799210 1.099859 
1 1 1   22   11   18 o   10.575   0.7240  113.020   15.292  104.897   21.309  121.646   21.958   10.181   1.0465   10.969   1.0009 -0.7882557 1.448089 
1 1 1   22   11   19 o   10.781   0.7069  117.647   15.180  104.376   21.261  131.449   21.681   10.155   1.0469   11.408   0.9503 -1.253236 1.413826 
1 1 1   22   11   20 o   18.363   0.5786  339.697   21.248  333.845   29.727  345.812   30.383   18.202   0.8166   18.525   0.8201 -0.3227520 1.157300 
1 1 1   22   11   21 o   30.918   0.5759  963.482   35.610  956.867   50.387  970.083   50.333   30.811   0.8177   31.025   0.8112 -0.2139874 1.151773 
1 1 1   22   11   22 o   12.163   0.8138  151.251   18.855  153.094   23.440  147.873   31.737   12.301   0.9527   12.026   1.3196 0.2754869 1.627567 
1 1 1   22   11   23 o   21.738   0.6948  482.049   28.620  489.737   35.407  467.555   48.615   22.035   0.8034   21.440   1.1337 0.5953655 1.389542 
1 1 1   22   11   24 o   12.910   0.7748  163.616   19.183  149.876   23.559  190.648   33.045   12.159   0.9688   13.661   1.2094 -1.502650 1.549610 
1 1 1   22   11   25 o   19.940   1.1596  405.997   46.244   0.0000   0.0000  405.997   46.244  ?   ?    19.940   1.1596      ?      ? 
1 1 1   22   11   26 o   12.547   0.9462  159.800   23.743   0.0000   0.0000  159.800   23.743  ?   ?    12.547   0.9462      ?      ? 
1 1 1   22   11   27 o   3.5411   1.4804   3.3826   17.537   0.0000   0.0000   3.3826   17.537  ?   ?    3.5411   1.4804      ?      ? 
1 1 1   22   11   28 o   3.5983   1.4929   4.5594   17.642   0.0000   0.0000   4.5594   17.642  ?   ?    3.5983   1.4929      ?      ? 
1 1 1   22   11   29 o   5.1373   1.3719   23.325   19.216   23.619   25.920   22.966   28.633   5.0966   1.8988   5.1780   1.9807 -0.8139896E-01 2.743846 
1 1 1   22   11   30 o   8.1787   1.2377   75.011   20.490   41.439   28.653  110.147   29.312   6.1397   2.0174   10.218   1.4344 -4.078038 2.475384 
1 1 1   22   11   31 o   9.4845   1.1559   98.855   21.346  107.975   30.008   89.511   30.372   10.050   1.4930   8.9193   1.7651 1.130505 2.311827 
1 1 1   22   11   32 o   5.1495   1.3395   26.070   18.226   21.363   25.637   30.880   25.915   4.8875   1.8731   5.4114   1.9154 -0.5238910 2.679049 
1 1 1   22   11   33 o   4.5669   1.1323   20.082   14.558  -6.2771   24.898   33.774   17.944   3.6548   1.6402   5.4790   1.5616 -1.824219 2.264689 
1 1 1   22   11   34 f   3.5288   1.0511   4.2149   12.633   7.6446   18.675   1.3216   17.153   3.7428   1.5430   3.3148   1.4276 0.4280550 2.102117 
1 1 1   22   11   35 o   4.0658   1.0900   15.609   12.194   15.734   17.252   15.485   17.239   4.0740   1.5425   4.0577   1.5405 0.1630402E-01 2.180019 
1 1 1   22   11   36 o   6.9814   0.9628   55.329   12.955   51.709   18.019   59.203   18.639   6.7251   1.3858   7.2377   1.3369 -0.5126052 1.925508 
1 1 1   22   11   37 o   4.5076   1.0646   21.944   12.156   9.0739   17.123   35.018   17.258   3.6129   1.4820   5.4023   1.5286 -1.789431 2.129110 
1 1 1   22   11   38 o   4.1342   1.1017   18.050   12.739   23.713   16.930   10.661   19.341   4.4901   1.5510   3.7782   1.5650 0.7118375 2.203335 
1 1 1   22   11   39 o   6.5965   1.0283   53.257   13.805   33.584   19.173   74.435   19.892   5.1044   1.6486   8.0886   1.2297 -2.984291 2.056678 
1 1 1   22   12    0 o   26.399   0.5251  699.248   27.722  686.447   38.880  712.486   39.538   26.153   0.7433   26.645   0.7419 -0.4915848 1.050241 
1 1 1   22   12    1 o   19.340   0.5219  375.383   20.181  375.866   28.222  374.878   28.870   19.353   0.7291   19.326   0.7469 0.2712440E-01 1.043797 
1 1 1   22   12    2 o   13.092   0.5843  172.144   15.291  164.664   21.468  179.848   21.785   12.802   0.8384   13.381   0.8140 -0.5790291 1.168605 
1 1 1   22   12    3 o   25.084   0.5291  631.804   26.523  599.762   37.401  664.220   37.618   24.442   0.7651   25.726   0.7311 -1.284290 1.058262 
1 1 1   22   12    4 o   11.213   0.6325  126.500   14.155  116.658   19.933  136.513   20.105   10.770   0.9254   11.655   0.8625 -0.8848743 1.265019 
1 1 1   22   12    5 o   14.660   0.5713  215.773   16.747  212.844   23.440  218.827   23.936   14.558   0.8050   14.761   0.8108 -0.2027435 1.142559 
1 1 1   22   12    6 o   13.457   0.5831  181.891   15.671  169.133   21.955  195.141   22.376   12.974   0.8461   13.940   0.8026 -0.9651928 1.166211 
1 1 1   22   12    7 o   13.608   0.5868  186.137   15.960  193.735   22.585  178.558   22.558   13.887   0.8132   13.330   0.8462 0.5575619 1.173552 
1 1 1   22   12    8 o   5.5714   1.0315   32.588   11.823   40.892   16.788   24.416   16.654   6.2312   1.3832   4.9116   1.5305 1.319563 2.062923 
1 1 1   22   12    9 o   26.472   0.5451  704.664   28.828  670.303   40.858  738.728   40.681   25.825   0.7910   27.118   0.7501 -1.292952 1.090116 
1 1 1   22   12   10 o   18.132   0.5531  330.491   20.056  323.488   28.323  337.534   28.404   17.939   0.7894   18.326   0.7750 -0.3870392 1.106244 
1 1 1   22   12   11 o   14.010   0.5959  197.466   16.671  212.146   23.749  183.203   23.409   14.526   0.8175   13.494   0.8674 1.031763 1.191889 
1 1 1   22   12   12 o   6.4775   0.9873   44.247   12.411   46.206   17.308   42.173   17.807   6.6343   1.3504   6.3208   1.4407 0.3134699 1.974606 
1 1 1   22   12   13 o   20.105   0.5518  406.361   22.188  403.228   31.377  409.494   31.381   20.027   0.7833   20.183   0.7774 -0.1558075 1.103626 
1 1 1   22   12   14 o   25.727   0.5485  665.824   28.221  661.402   39.921  670.241   39.899   25.641   0.7785   25.813   0.7729 -0.1718750 1.096962 
1 1 1   22   12   15 o   26.795   0.5576  722.534   29.879  717.092   42.412  727.897   42.099   26.693   0.7944   26.896   0.7826 -0.2028732 1.115184 
1 1 1   22   12   16 o   6.1343   1.0674   40.027   13.004   40.219   18.171   39.826   18.619   6.1502   1.4924   6.1183   1.5266 0.3193712E-01 2.134892 
1 1 1   22   12   17 o   12.157   0.6625  149.714   16.049  136.981   22.919  161.967   22.482   11.642   0.9843   12.672   0.8871 -1.029842 1.325025 
1 1 1   22   12   18 o   4.9965   1.1028   24.504   12.732   14.082   17.747   35.556   18.275   4.2071   1.5704   5.7858   1.5487 -1.578721 2.205579 
1 1 1   22   12   19 o   11.476   0.6959  133.704   15.894  146.941   22.303  120.044   22.657   12.063   0.9244   10.889   1.0403 1.173833 1.391714 
1 1 1   22   12   20 o   17.669   0.5813  315.708   20.469  289.554   29.238  340.845   28.665   16.942   0.8629   18.397   0.7791 -1.454159 1.162547 
1 1 1   22   12   21 o   13.564   0.6371  185.967   17.259  173.848   24.308  198.285   24.507   13.114   0.9268   14.014   0.8744 -0.8996849 1.274194 
1 1 1   22   12   22 o   11.541   0.8681  138.767   19.262  148.067   24.624  124.104   30.919   12.085   1.0188   10.997   1.4058 1.088403 1.736130 
1 1 1   22   12   23 o   8.9412   1.0174   80.909   17.578   68.861   22.657   99.126   27.859   8.0644   1.4584   9.8179   1.4188 -1.753509 2.034704 
1 1 1   22   12   24 o   7.8700   1.1732   65.497   17.401   61.724   21.876   71.997   28.713   7.6056   1.4915   8.1344   1.8114 -0.5288229 2.346437 
1 1 1   22   12   25 o   8.3195   1.2904   71.101   21.471   0.0000   0.0000   71.101   21.471  ?   ?    8.3195   1.2904      ?      ? 
1 1 1   22   12   26 o   12.083   0.9787  148.499   23.650   0.0000   0.0000  148.499   23.650  ?   ?    12.083   0.9787      ?      ? 
1 1 1   22   12   27 o   11.476   1.0076  134.370   23.125   0.0000   0.0000  134.370   23.125  ?   ?    11.476   1.0076      ?      ? 
1 1 1   22   12   28 o   6.4658   1.5172   45.681   19.282   0.0000   0.0000   45.681   19.282  ?   ?    6.4658   1.5172      ?      ? 
1 1 1   22   12   29 f   5.1234   1.3351   20.543   19.023   3.7766   25.823   40.439   28.130   4.1587   1.7703   6.0880   1.9989 -1.929346 2.670139 
1 1 1   22   12   30 o   16.608   0.7504  285.905   23.760  288.400   29.564  281.357   39.925   16.793   0.8803   16.423   1.2156 0.3704872 1.500809 
1 1 1   22   12   31 o   4.6598   1.2142   19.890   15.705   29.600   19.911   3.9005   25.551   5.2173   1.6795   4.1023   1.7540 1.114996 2.428443 
1 1 1   22   12   32 o   8.0108   1.1701   71.096   17.470   67.858   21.668   77.110   29.533   7.8571   1.4316   8.1646   1.8512 -0.3074794 2.340237 
1 1 1   22   12   33 o   5.8323   1.1068   39.304   13.494   28.888   19.994   48.016   18.286   5.1117   1.6855   6.5529   1.4350 -1.441263 2.213663 
1 1 1   22   12   34 o   4.5124   1.1106   21.168   12.839   11.180   18.951   29.640   17.454   3.9259   1.5778   5.0989   1.5633 -1.173001 2.221107 
1 1 1   22   12   35 f   3.1206   0.9455  -3.9299   11.574 -19.9080   16.279   12.403   16.458   2.4282   1.1645   3.8131   1.4900 -1.384928 1.891084 
1 1 1   22   12   36 o   5.3212   1.0640   33.326   12.717   47.934   17.735   17.865   18.245   6.4338   1.4166   4.2085   1.5880 2.225284 2.127982 
1 1 1   22   12   37 o   3.9113   1.0276   12.919   12.156   27.217   16.380  -4.6069   18.135   4.7735   1.5220   3.0490   1.3811 1.724511 2.055212 
1 1 1   22   12   38 o   5.1018   1.1426   31.939   13.088   25.866   17.410   39.831   19.847   4.6168   1.5735   5.5868   1.6571 -0.9699306 2.285164 
1 1 1   22   13    0 o   18.860   0.5278  357.176   19.900  351.893   28.482  362.214   27.815   18.723   0.7606   18.998   0.7321 -0.2752876 1.055686 
1 1 1   22   13    1 o   15.052   0.5418  227.481   16.308  233.110   23.077  221.865   23.050   15.239   0.7572   14.865   0.7753 0.3734570 1.083695 
1 1 1   22   13    2 o   4.6310   1.0331   21.471   10.698   21.195   15.210   21.741   15.051   4.6117   1.4662   4.6504   1.4560 -0.3876829E-01 2.066267 
1 1 1   22   13    3 o   20.805   0.5264  434.512   21.867  402.306   30.684  467.752   31.172   20.019   0.7664   21.591   0.7219 -1.571663 1.052828 
1 1 1   22   13    4 o   6.5677   0.8985   44.823   11.508   50.493   15.948   38.664   16.623   7.0758   1.1270   6.0597   1.3998 1.016052 1.797058 
1 1 1   22   13    5 o   14.234   0.5730  203.413   16.300  192.538   22.765  214.853   23.350   13.843   0.8222   14.625   0.7983 -0.7821913 1.146001 
1 1 1   22   13    6 o   14.767   0.5600  219.103   16.537  216.996   23.556  221.150   23.220   14.696   0.8014   14.837   0.7825 -0.1416483 1.120094 
1 1 1   22   13    7 o   17.669   0.5456  313.560   19.276  323.654   27.496  303.806   27.030   17.949   0.7660   17.389   0.7772 0.5602283 1.091241 
1 1 1   22   13    8 o   6.6944   0.9370   46.998   12.097   51.600   17.297   42.593   16.925   7.0307   1.2771   6.3581   1.3713 0.6725936 1.873916 
1 1 1   22   13    9 o   8.3888   0.7632   71.110   12.795   73.034   17.919   69.109   18.277   8.5066   1.0532   8.2710   1.1049 0.2355385 1.526429 
1 1 1   22   13   10 o   36.524   0.5927  1341.37   43.298  1326.09   61.152  1356.73   61.313   36.315   0.8420   36.734   0.8346 -0.4190140 1.185497 
1 1 1   22   13   11 o   22.005   0.5442  486.484   23.952  488.760   33.888  484.213   33.859   22.057   0.7682   21.953   0.7711 0.1032467 1.088487 
1 1 1   22   13   12 o   18.111   0.5617  329.854   20.344  331.066   28.906  328.665   28.638   18.143   0.7966   18.078   0.7921 0.6534767E-01 1.123368 
1 1 1   22   13   13 o   26.734   0.5550  719.277   29.670  732.608   41.826  705.775   42.094   26.986   0.7750   26.483   0.7948 0.5028954 1.110054 
1 1 1   22   13   14 o   12.370   0.6412  154.895   15.800  143.846   22.794  165.113   21.920   11.938   0.9547   12.802   0.8561 -0.8636818 1.282302 
1 1 1   22   13   15 o   12.083   0.6472  147.471   15.617  138.780   22.156  156.053   22.017   11.725   0.9448   12.441   0.8849 -0.7154465 1.294467 
1 1 1   22   13   16 o   17.963   0.5648  324.807   20.286  330.030   29.068  319.848   28.323   18.103   0.8028   17.823   0.7946 0.2801514 1.129554 
1 1 1   22   13   17 o   10.731   0.6971  116.399   14.953  120.936   21.227  111.930   21.067   10.940   0.9702   10.521   1.0012 0.4187717 1.394104 
1 1 1   22   13   18 o   14.443   0.6310  209.842   18.190  220.554   26.806  200.698   24.765   14.782   0.9067   14.105   0.8779 0.6769905 1.262082 
1 1 1   22   13   19 f   17.606   0.5926  313.115   20.828  298.329   29.906  327.040   29.024   17.196   0.8695   18.016   0.8055 -0.8196697 1.185299 
1 1 1   22   13   20 o   17.019   0.5989  293.423   20.299  273.190   29.381  311.901   28.078   16.447   0.8932   17.591   0.7981 -1.144142 1.197791 
1 1 1   22   13   21 o   9.1223   1.1149   87.308   19.864   84.544   28.727   89.841   27.498   8.8992   1.6755   9.3453   1.4712 -0.4460955 2.229725 
1 1 1   22   13   22 o   15.962   0.8433  259.853   26.912  265.740   37.936  253.887   38.185   16.149   1.1746   15.776   1.2103 0.3733311 1.686508 
1 1 1   22   13   23 o   4.4530   1.0473  -5.2444   16.442 -63.3545   24.079   45.522   22.507   2.4201   1.2089   6.4860   1.7105 -4.065965 2.094578 
1 1 1   22   13   24 o   9.2705   1.1719   92.000   21.020  106.921   29.419   76.438   30.044   10.171   1.4462   8.3699   1.8445 1.801272 2.343841 
1 1 1   22   13   25 o   4.4964   1.6153   18.381   18.496   0.0000   0.0000   18.381   18.496  ?   ?    4.4964   1.6153      ?      ? 
1 1 1   22   13   26 o   8.8875   1.2289   81.269   21.844   0.0000   0.0000   81.269   21.844  ?   ?    8.8875   1.2289      ?      ? 
1 1 1   22   13   27 o   4.8208   1.6378   23.376   18.860   0.0000   0.0000   23.376   18.860  ?   ?    4.8208   1.6378      ?      ? 
1 1 1   22   13   28 o   9.3976   0.9999   86.179   17.456  138.332   29.377   57.713   21.703   11.531   1.2738   7.2640   1.5416 4.267120 1.999761 
1 1 1   22   13   29 o   4.3825   1.1968   9.8244   15.233  -2.2521   19.340   29.558   24.722   3.4042   1.4903   5.3608   1.8729 -1.956660 2.393500 
1 1 1   22   13   30 o   5.0750   1.2460   22.246   15.962   8.7845   20.473   43.114   25.491   3.9826   1.6256   6.1673   1.8889 -2.184737 2.492075 
1 1 1   22   13   31 o   3.8336   1.1454   1.7740   14.930  -6.1077   18.994   14.518   24.153   3.1955   1.4334   4.4716   1.7869 -1.276148 2.290742 
1 1 1   22   13   32 o   5.0872   1.2379   28.255   15.874   36.481   19.567   12.418   27.151   5.6707   1.6352   4.5036   1.8590 1.167080 2.475822 
1 1 1   22   13   33 o   6.1446   1.0690   43.850   13.389   30.376   19.511   55.840   18.406   5.1872   1.6618   7.1021   1.3450 -1.914925 2.137934 
1 1 1   22   13   34 o   9.0221   0.9058   92.353   15.167   66.199   22.157  115.414   20.805   7.5795   1.5146   10.465   0.9941 -2.885242 1.811678 
1 1 1   22   13   35 o   3.4161   1.0133   5.4563   11.688   6.6548   16.522   4.2559   16.536   3.4781   1.4441   3.3541   1.4218 0.1240034 2.026550 
1 1 1   22   13   36 o   3.6869   1.0393   10.388   11.849   16.938   16.392   3.2207   17.147   4.0548   1.5101   3.3189   1.4284 0.7358716 2.078649 
1 1 1   22   13   37 o   4.5336   1.1230   24.276   12.646   26.946   16.808   20.792   19.197   4.7310   1.5447   4.3362   1.6304 0.3948007 2.245969 
1 1 1   22   13   38 o   3.4389   1.0299   6.8285   12.157   4.2777   16.133   10.179   18.491   3.2224   1.3862   3.6553   1.5235 -0.4329050 2.059753 
1 1 1   22   14    0 o   33.142   0.6972  1123.65   43.234  1053.05   74.672  1159.24   53.025   32.307   1.1557   33.978   0.7803 -1.671886 1.394422 
1 1 1   22   14    1 o   17.371   0.6484  306.118   21.184  295.544   36.520  311.480   26.006   17.125   1.0663   17.616   0.7381 -0.4909573 1.296812 
1 1 1   22   14    2 o   4.0406   1.0741   6.9730   11.868   24.598   20.421  -2.0155   14.584   5.0643   1.7043   3.0168   1.3078 2.047486 2.148250 
1 1 1   22   14    3 o   25.656   0.5360  661.509   27.482  639.398   39.152  682.984   38.584   25.231   0.7759   26.082   0.7397 -0.8510113 1.071961 
1 1 1   22   14    4 o   18.954   0.5425  361.319   20.535  349.989   29.529  371.931   28.577   18.663   0.7911   19.245   0.7424 -0.5815983 1.084921 
1 1 1   22   14    5 o   13.250   0.6004  176.257   15.886  190.694   22.966  163.011   21.998   13.771   0.8339   12.729   0.8641 1.041339 1.200816 
1 1 1   22   14    6 o   30.057   0.5513  908.051   33.139  898.176   46.824  917.963   46.908   29.893   0.7832   30.222   0.7761 -0.3288784 1.102568 
1 1 1   22   14    7 o   19.214   0.5382  371.389   20.658  354.217   29.408  388.116   29.024   18.772   0.7833   19.656   0.7383 -0.8833580 1.076399 
1 1 1   22   14    8 o   32.318   0.5661  1049.87   36.581  1073.01   51.777  1026.81   51.690   32.675   0.7923   31.961   0.8087 0.7144413 1.132102 
1 1 1   22   14    9 o   14.025   0.5844  197.818   16.369  211.464   23.280  184.473   23.021   14.506   0.8024   13.544   0.8498 0.9614410 1.168818 
1 1 1   22   14   10 o   16.350   0.5625  269.058   18.350  292.027   26.051  246.440   25.852   17.047   0.7641   15.654   0.8257 1.393410 1.125018 
1 1 1   22   14   11 o   7.2254   0.8984   54.313   12.569   45.174   17.826   63.351   17.726   6.5389   1.4049   7.9118   1.1202 -1.372884 1.796870 
1 1 1   22   14   12 o   6.9157   0.9568   51.287   12.812   33.782   18.442   67.621   17.814   5.6570   1.5730   8.1743   1.0896 -2.517336 1.913513 
1 1 1   22   14   13 o   10.787   0.6822  117.750   14.648  104.080   20.623  131.669   20.810   10.148   1.0161   11.426   0.9106 -1.277879 1.364424 
1 1 1   22   14   14 o   23.170   0.5596  539.826   25.890  584.127   37.243  498.399   36.015   24.092   0.7729   22.247   0.8094 1.844831 1.119201 
1 1 1   22   14   15 o   17.163   0.5803  296.227   19.902  313.933   28.805  280.054   27.530   17.654   0.8158   16.673   0.8256 0.9812431 1.160694 
1 1 1   22   14   16 o   20.508   0.5650  422.147   23.122  463.553   33.721  385.405   31.766   21.457   0.7858   19.560   0.8120 1.896572 1.129969 
1 1 1   22   14   17 o   8.2134   1.0678   74.324   15.836   59.753   27.249   81.756   19.459   7.4449   1.8405   8.9819   1.0833 -1.537021 2.135620 
1 1 1   22   14   18 o   9.3703   1.0229   94.957   16.857   82.086   29.982  100.906   20.383   8.7561   1.7729   9.9846   1.0207 -1.228474 2.045744 
1 1 1   22   14   19 o   10.930   0.9145  128.173   18.004  106.535   32.013  138.182   21.773   10.167   1.5744   11.693   0.9311 -1.525693 1.829074 
1 1 1   22   14   20 o   6.4305   1.2298   43.042   15.204   47.464   27.938   41.181   18.123   6.6533   1.9642   6.2077   1.4805 0.4455581 2.459680 
1 1 1   22   14   21 o   12.584   0.9258  162.695   23.123  186.431   32.833  139.339   32.570   13.519   1.2143   11.650   1.3978 1.868707 1.851641 
1 1 1   22   14   22 o   11.121   0.8512  123.525   18.586  112.376   23.723  141.244   29.907   10.500   1.1297   11.741   1.2736 -1.241481 1.702404 
1 1 1   22   14   23 o   7.6202   1.1378   65.448   16.739   78.994   21.581   44.993   26.519   8.7834   1.2285   6.4571   1.9156 2.326330 2.275645 
1 1 1   22   14   24 o   20.639   0.7035  430.406   27.747  423.842   34.383  442.662   46.985   20.464   0.8401   20.814   1.1287 -0.3495712 1.407020 
1 1 1   22   14   25 o   21.546   0.8079  469.864   34.813   0.0000   0.0000  469.864   34.813  ?   ?    21.546   0.8079      ?      ? 
1 1 1   22   14   26 o   17.793   0.8326  321.338   29.629   0.0000   0.0000  321.338   29.629  ?   ?    17.793   0.8326      ?      ? 
1 1 1   22   14   27 o   7.8504   1.2913   64.121   20.274   0.0000   0.0000   64.121   20.274  ?   ?    7.8504   1.2913      ?      ? 
1 1 1   22   14   28 o   4.6829   1.2207   18.534   14.376   26.868   25.028   14.430   17.562   5.2239   1.8787   4.1419   1.5590 1.082006 2.441338 
1 1 1   22   14   29 o   4.7942   1.2782   18.841   15.992   13.702   19.604   29.063   27.650   4.1970   1.6300   5.3914   1.9694 -1.194409 2.556449 
1 1 1   22   14   30 o   6.7715   1.1345   58.129   17.025   81.469   21.084   14.403   28.859   8.8218   1.1950   4.7213   1.9289 4.100582 2.269051 
1 1 1   22   14   31 o   4.8717   1.2477   23.003   15.286   19.285   19.385   29.116   24.857   4.4858   1.6474   5.2576   1.8742 -0.7717924 2.495358 
1 1 1   22   14   32 o   8.3522   1.0851   69.439   17.099   40.848   21.071  124.571   29.261   5.9485   1.6911   10.756   1.3602 -4.807531 2.170275 
1 1 1   22   14   33 o   2.9204   0.9231 -13.3060   12.073   7.9886   17.564 -32.3795   16.622   3.6579   1.5008   2.1830   1.0751 1.474888 1.846107 
1 1 1   22   14   34 o   6.7981   0.9877   52.097   13.481   82.262   19.999   26.973   18.252   8.7474   1.1431   4.8488   1.6110 3.898617 1.975351 
1 1 1   22   14   35 f   4.4977   1.0593   20.969   12.343   36.063   17.409   5.7088   17.504   5.5121   1.5267   3.4833   1.4690 2.028819 2.118662 
1 1 1   22   14   36 o   4.4752   1.0234   21.231   11.850   4.4405   16.768   37.984   16.749   3.3282   1.4219   5.6223   1.4722 -2.294060 2.046728 
1 1 1   22   14   37 o   3.1636   0.9710   1.1709   11.657  -6.2898   16.277   9.0276   16.703   2.8025   1.2844   3.5248   1.4567 -0.7222245 1.942071 
1 1 1   22   15    0 o   26.655   0.6441  714.322   32.391  717.198   56.054  712.880   39.688   26.667   1.0510   26.643   0.7448 0.2419662E-01 1.288163 
1 1 1   22   15    1 o   17.548   0.6573  313.818   21.478  299.446   37.616  320.770   26.162   17.223   1.0920   17.872   0.7319 -0.6488247 1.314605 
1 1 1   22   15    2 o   21.110   0.6448  454.695   25.544  430.767   43.998  466.861   31.373   20.660   1.0648   21.560   0.7276 -0.9008293 1.289662 
1 1 1   22   15    3 f   9.0067   0.9593   93.671   14.733   59.444   25.063  111.744   18.212   7.4754   1.7130   10.538   0.8641 -3.062661 1.918639 
1 1 1   22   15    4 o   16.575   0.6799  280.028   21.121  267.573   36.549  286.272   25.879   16.271   1.1231   16.878   0.7667 -0.6064491 1.359841 
1 1 1   22   15    5 o   35.009   0.7219  1252.26   47.200  1190.12   82.095  1282.94   57.689   34.295   1.1969   35.722   0.8075 -1.426464 1.443784 
1 1 1   22   15    6 o   5.9548   1.1277   38.497   13.543   30.260   22.856   42.953   16.812   5.5195   1.8013   6.3902   1.3573 -0.8706574 2.255425 
1 1 1   22   15    7 o   22.365   0.6724  510.383   27.981  485.163   49.032  522.563   34.073   21.920   1.1184   22.810   0.7469 -0.8900509 1.344878 
1 1 1   22   15    8 o   31.480   0.5601  996.237   35.256  979.888   49.969  1012.44   49.750   31.221   0.8003   31.738   0.7837 -0.5178032 1.120121 
1 1 1   22   15    9 o   30.887   0.5636  959.489   34.807  986.844   49.545  932.830   48.911   31.323   0.7909   30.451   0.8031 0.8720264 1.127155 
1 1 1   22   15   10 o   25.797   0.5508  669.342   28.412  683.157   40.559  656.032   39.812   26.058   0.7782   25.535   0.7795 0.5228119 1.101525 
1 1 1   22   15   11 o   5.3400   1.0799   30.173   12.370   21.994   18.414   36.900   16.699   4.7817   1.6184   5.8983   1.4303 -1.116623 2.159839 
1 1 1   22   15   12 o   14.835   0.7328  226.506   20.191  211.484   35.297  233.812   24.616   14.430   1.2230   15.239   0.8076 -0.8088570 1.465644 
1 1 1   22   15   13 o   17.139   0.6892  294.453   22.194  303.578   38.957  290.067   27.005   17.305   1.1256   16.973   0.7955 0.3320122 1.378313 
1 1 1   22   15   14 o   3.3842   1.0526  -3.8479   13.487 -15.3222   23.616   1.7066   16.431   3.3862   1.5501   3.3822   1.4246 0.3973484E-02 2.105283 
1 1 1   22   15   15 f   6.0951   1.2158   38.455   14.700   41.662   26.200   36.982   17.758   6.2946   1.9123   5.8957   1.5019 0.3989096 2.431591 
1 1 1   22   15   16 o   7.1788   1.1263   54.145   15.110   57.379   25.960   52.488   18.582   7.3015   1.7912   7.0562   1.3661 0.2453761 2.252698 
1 1 1   22   15   17 o   8.4609   1.0151   68.809   16.058   92.478   28.739   58.065   19.362   9.4897   1.5142   7.4320   1.3524 2.057730 2.030246 
1 1 1   22   15   18 o   16.951   0.5947  290.469   20.118  276.771   28.963  303.240   27.965   16.558   0.8746   17.344   0.8062 -0.7859726 1.189486 
1 1 1   22   15   19 o   6.8116   1.0451   49.190   13.780   52.860   20.560   46.197   18.569   7.0394   1.5059   6.5838   1.4494 0.4556351 2.090112 
1 1 1   22   15   20 o   2.9944   0.9595  -9.5357   12.433 -13.5462   18.265  -6.0724   16.973   2.9214   1.3468   3.0674   1.3669 -0.1460116 1.918949 
1 1 1   22   15   21 o   14.273   0.7347  202.319   20.573  184.466   26.214  230.947   33.195   13.486   0.9719   15.060   1.1021 -1.573544 1.469418 
1 1 1   22   15   22 o   6.4341   1.2433   45.557   16.369   49.810   20.887   38.789   26.350   6.7988   1.5681   6.0693   1.9298 0.7294846 2.486618 
1 1 1   22   15   23 o   6.2237   1.2658   41.389   16.271   39.811   20.680   43.952   26.363   6.0689   1.6571   6.3786   1.9140 -0.3096080 2.531658 
1 1 1   22   15   24 o   9.2011   1.2792   92.581   22.549   84.445   35.460   98.104   29.217   8.6966   2.0688   9.7056   1.5051 -1.008942 2.558400 
1 1 1   22   15   25 o   4.9939   1.6267   25.786   18.643   0.0000   0.0000   25.786   18.643  ?   ?    4.9939   1.6267      ?      ? 
1 1 1   22   15   26 f   10.599   1.0648  115.362   22.570   0.0000   0.0000  115.362   22.570  ?   ?    10.599   1.0648      ?      ? 
1 1 1   22   15   27 o   14.529   0.8776  215.288   25.501   0.0000   0.0000  215.288   25.501  ?   ?    14.529   0.8776      ?      ? 
1 1 1   22   15   28 o   4.3779   1.2162   11.190   14.796   25.421   26.363   4.6458   17.877   5.1650   1.9168   3.5908   1.4974 1.574197 2.432333 
1 1 1   22   15   29 o   7.9414   1.2082   72.713   19.834  111.517   27.980   33.518   28.120   10.258   1.3638   5.6247   1.9947 4.633422 2.416359 
1 1 1   22   15   30 o   5.1224   1.2825   26.928   15.839   26.217   19.457   28.324   27.272   4.9530   1.6636   5.2918   1.9524 -0.3388038 2.565011 
1 1 1   22   15   31 o   4.6490   1.2067   21.218   15.349   29.579   18.906   5.0549   26.288   5.1529   1.6343   4.1450   1.7759 1.007893 2.413409 
1 1 1   22   15   32 o   6.0194   1.2722   42.567   16.141   42.282   20.233   43.065   26.767   6.0314   1.6359   6.0074   1.9487 0.2393818E-01 2.544383 
1 1 1   22   15   33 o   8.0838   0.8703   71.027   14.017   69.180   20.535   72.637   19.180   7.9535   1.2909   8.2141   1.1675 -0.2605724 1.740574 
1 1 1   22   15   34 o   5.9008   1.0982   41.273   13.118   41.233   19.253   41.308   17.921   5.8760   1.5966   5.9257   1.5083 -0.4970217E-01 2.196404 
1 1 1   22   15   35 o   3.5237   1.0262   7.3476   11.807   13.762   17.272   1.7202   16.178   3.8805   1.5235   3.1670   1.3751 0.7135277 2.052355 
1 1 1   22   15   36 o   4.0507   1.1381   15.797   13.369   16.400   16.442   14.621   22.966   3.9733   1.5055   4.1281   1.7073 -0.1547894 2.276250 
1 1 1   22   15   37 o   4.1660   1.1515   14.523   13.680   4.5802   16.854   33.722   23.421   3.2832   1.4146   5.0488   1.8172 -1.765599 2.302908 
1 1 1   22   16    0 o   3.4292   0.8501   0.2136   9.4964 -22.0394   13.281   23.494   13.584   2.1053   1.0201   4.7530   1.3601 -2.647721 1.700131 
1 1 1   22   16    1 o   12.475   0.5704  156.456   14.231  156.215   20.152  156.695   20.100   12.465   0.8084   12.484   0.8050 -0.1938915E-01 1.140838 
1 1 1   22   16    2 f   12.387   0.5911  154.913   14.578  169.801   20.462  139.566   20.775   12.998   0.7871   11.777   0.8820 1.221438 1.182173 
1 1 1   22   16    3 o   37.210   0.5877  1392.32   43.716  1344.20   61.704  1440.82   61.945   36.562   0.8438   37.859   0.8181 -1.297474 1.175305 
1 1 1   22   16    4 o   17.532   0.5422  308.520   18.988  330.266   27.260  288.024   26.465   18.134   0.7516   16.931   0.7815 1.202326 1.084326 
1 1 1   22   16    5 o   20.391   0.5440  417.342   22.165  426.436   32.207  409.160   30.550   20.600   0.7817   20.182   0.7569 0.4185467 1.088089 
1 1 1   22   16    6 o   4.8195   1.2381   18.978   13.697   21.937   28.158   18.061   15.677   5.2622   1.9754   4.3768   1.4932 0.8853574 2.476242 
1 1 1   22   16    7 o   16.618   0.7091  275.520   21.734  287.362   39.606  270.417   25.998   16.842   1.1758   16.395   0.7928 0.4460239 1.418168 
1 1 1   22   16    8 o   8.2332   1.1153   68.633   18.364   0.0000   0.0000   68.633   18.364  ?   ?    8.2332   1.1153      ?      ? 
1 1 1   22   16    9 o   10.752   0.9297  116.613   19.993   0.0000   0.0000  116.613   19.993  ?   ?    10.752   0.9297      ?      ? 
1 1 1   22   16   10 o   7.8311   1.1473   62.162   17.969   0.0000   0.0000   62.162   17.969  ?   ?    7.8311   1.1473      ?      ? 
1 1 1   22   16   11 o   10.872   0.9406  119.328   20.453   0.0000   0.0000  119.328   20.453  ?   ?    10.872   0.9406      ?      ? 
1 1 1   22   16   12 o   23.141   0.7599  538.909   35.172   0.0000   0.0000  538.909   35.172  ?   ?    23.141   0.7599      ?      ? 
1 1 1   22   16   13 o   4.8920   1.5233   24.470   16.501   0.0000   0.0000   24.470   16.501  ?   ?    4.8920   1.5233      ?      ? 
1 1 1   22   16   14 o   10.987   0.7023  121.479   15.386  129.470   22.849  114.851   20.811   11.314   1.0098   10.660   0.9762 0.6538897 1.404518 
1 1 1   22   16   15 o   7.7333   0.9283   61.878   13.923   73.185   20.171   51.590   19.242   8.4859   1.1885   6.9806   1.4264 1.505238 1.856673 
1 1 1   22   16   16 o   12.519   0.6717  158.099   16.790  163.550   24.608  153.352   22.965   12.718   0.9674   12.320   0.9320 0.3980331 1.343340 
1 1 1   22   16   17 o   3.5243   1.0464   1.3016   12.437   7.6883   19.141  -3.3647   16.361   3.9241   1.5827   3.1246   1.3693 0.7994766 2.092792 
1 1 1   22   16   18 o   6.9679   1.0349   54.011   14.051   34.901   21.595   68.040   18.503   5.7563   1.7334   8.1795   1.1311 -2.423160 2.069748 
1 1 1   22   16   19 o   17.610   0.5936  313.487   20.868  306.168   30.247  320.136   28.829   17.408   0.8688   17.813   0.8092 -0.4047508 1.187271 
1 1 1   22   16   20 f   9.4496   0.8087   90.732   15.226  102.395   22.204   80.378   20.920   10.027   1.1072   8.8726   1.1789 1.153885 1.617339 
1 1 1   22   16   21 o   15.921   0.8829  260.054   27.841  257.298   42.283  262.164   36.991   15.819   1.3365   16.024   1.1543 -0.2048244 1.765899 
1 1 1   22   16   22 o   18.481   0.7029  342.220   25.178  327.697   31.609  367.430   41.645   17.986   0.8787   18.977   1.0973 -0.9910507 1.405761 
1 1 1   22   16   23 o   18.003   0.7001  325.437   24.430  312.500   30.687  347.826   40.369   17.556   0.8740   18.450   1.0940 -0.8941498 1.400247 
1 1 1   22   16   24 o   7.3209   1.2989   54.722   17.266   70.832   33.824   49.046   20.079   7.9213   2.1007   6.7205   1.5284 1.200827 2.597864 
1 1 1   22   16   25 o   15.981   0.8586  259.808   27.443   0.0000   0.0000  259.808   27.443  ?   ?    15.981   0.8586      ?      ? 
1 1 1   22   16   26 o   13.036   0.9143  173.548   23.837   0.0000   0.0000  173.548   23.837  ?   ?    13.036   0.9143      ?      ? 
1 1 1   22   16   27 o   4.9250   1.6019   25.666   18.082   0.0000   0.0000   25.666   18.082  ?   ?    4.9250   1.6019      ?      ? 
1 1 1   22   16   28 o   7.1714   1.1782   61.424   16.428   41.940   28.635   70.983   20.057   6.1093   2.0173   8.2335   1.2180 -2.124190 2.356452 
1 1 1   22   16   29 o   14.158   0.8946  211.104   25.267  191.388   35.045  232.446   36.461   13.448   1.3030   14.867   1.2262 -1.419332 1.789244 
1 1 1   22   16   30 o   5.0574   1.2651   24.233   15.565   16.576   19.310   38.436   26.300   4.3049   1.6314   5.8099   1.9340 -1.504950 2.530195 
1 1 1   22   16   31 o   4.9065   1.1181   10.754   14.805 -13.4515   18.241   57.486   25.345   2.8400   1.3218   6.9730   1.8037 -4.133064 2.236226 
1 1 1   22   16   32 o   7.4041   1.1493   63.875   16.236   62.118   20.774   66.634   26.029   7.3741   1.4602   7.4340   1.7751 -0.5996847E-01 2.298549 
1 1 1   22   16   33 o   8.4553   0.9452   79.475   15.467   66.455   21.306   93.984   22.491   7.6062   1.4535   9.3043   1.2086 -1.698120 1.890384 
1 1 1   22   16   34 o   7.1116   1.0562   59.751   14.856   75.856   20.941   43.433   21.080   8.2842   1.2639   5.9390   1.6925 2.345231 2.112372 
1 1 1   22   16   35 o   6.0446   1.2122   47.456   15.203   50.760   18.661   40.935   26.216   6.5142   1.4676   5.5751   1.9298 0.9391155 2.424412 
1 1 1   22   16   36 o   9.1292   1.1078   98.213   17.049   94.609   19.725  108.854   33.898   9.2796   1.0628   8.9787   1.9440 0.3008585 2.215557 
1 1 1   22   17    0 o   32.439   0.5549  1057.48   35.997  1045.35   51.031  1069.48   50.786   32.253   0.7911   32.626   0.7783 -0.3726768 1.109781 
1 1 1   22   17    1 o   35.065   0.5720  1236.18   40.103  1211.06   56.818  1261.11   56.611   34.707   0.8185   35.422   0.7991 -0.7144279 1.143920 
1 1 1   22   17    2 o   24.869   0.5285  621.203   26.285  631.396   37.551  611.411   36.805   25.069   0.7490   24.670   0.7460 0.3994617 1.057068 
1 1 1   22   17    3 o   5.1047   1.2014   23.592   13.172   30.906   25.186   20.839   15.454   5.6279   1.8927   4.5814   1.4802 1.046547 2.402772 
1 1 1   22   17    4 o   17.384   0.6704  299.081   21.663  320.263   39.162  289.743   26.003   17.794   1.1004   16.975   0.7659 0.8193741 1.340752 
1 1 1   22   17    5 f   12.069   0.7710  146.771   17.309  149.086   30.854  145.708   20.909   12.113   1.2736   12.026   0.8694 0.8693886E-01 1.542013 
1 1 1   22   17    6 o   18.742   0.6623  361.816   23.272  332.065   39.778  377.299   28.696   18.113   1.0981   19.371   0.7407 -1.257898 1.324545 
1 1 1   22   17    7 o   22.095   0.6557  498.578   27.210  474.267   46.832  510.966   33.431   21.649   1.0816   22.542   0.7416 -0.8924351 1.311419 
1 1 1   22   17    8 o   16.806   0.6834  290.985   21.455  268.336   36.981  302.477   26.341   16.272   1.1363   17.340   0.7596 -1.067768 1.366808 
1 1 1   22   17    9 o   4.0896   1.1070   10.734   12.315   17.884   20.459   6.6719   15.423   4.6101   1.6925   3.5690   1.4273 1.041107 2.213987 
1 1 1   22   17   10 o   13.894   0.6044  194.613   16.772  193.884   24.339  195.272   23.144   13.866   0.8776   13.922   0.8312 -0.5552197E-01 1.208806 
1 1 1   22   17   11 o   12.486   0.8457  159.421   18.745  155.999   35.802  160.714   22.001   12.348   1.4498   12.625   0.8714 -0.2769070 1.691483 
1 1 1   22   17   12 o   5.7686   1.0665   40.684   14.729 -11.7079   30.272   56.936   16.860   4.0446   1.8123   7.4926   1.1251 -3.448069 2.133096 
1 1 1   22   17   13 o   12.958   0.8499  175.065   19.506  160.920   36.751  180.613   23.016   12.532   1.4663   13.383   0.8599 -0.8505239 1.699821 
1 1 1   22   17   14 o   8.5588   1.1285   78.014   16.390   74.237   32.423   79.311   18.996   8.2712   1.9852   8.8464   1.0736 -0.5752592 2.256934 
1 1 1   22   17   15 o   28.322   0.7039  806.551   37.177  826.214   66.081  797.446   44.969   28.513   1.1588   28.130   0.7993 0.3825493 1.407716 
1 1 1   22   17   16 o   12.399   0.8532  151.791   19.046  167.950   36.625  145.802   22.298   12.791   1.4317   12.008   0.9285 0.7827063 1.706422 
1 1 1   22   17   17 f   18.863   0.7420  367.324   25.412  345.555   46.309  376.704   30.398   18.397   1.2586   19.330   0.7863 -0.9330730 1.484056 
1 1 1   22   17   18 o   8.0667   1.1804   67.542   16.884   71.808   32.511   65.966   19.757   8.0955   2.0157   8.0379   1.2290 0.5759907E-01 2.360848 
1 1 1   22   17   19 o   20.632   0.7167  427.308   27.301  445.654   49.619  419.344   32.694   20.886   1.1879   20.378   0.8022 0.5084496 1.433357 
1 1 1   22   17   20 o   14.654   0.7437  215.982   21.235  207.735   26.912  229.587   34.565   14.313   0.9401   14.995   1.1525 -0.6819382 1.487344 
1 1 1   22   17   21 o   14.504   0.7708  218.812   21.434  231.318   27.217  198.392   34.779   15.105   0.9009   13.902   1.2509 1.203657 1.541513 
1 1 1   22   17   22 o   16.786   0.8723  287.278   29.112  310.498   44.153  269.420   38.721   17.367   1.2712   16.204   1.1948 1.162468 1.744540 
1 1 1   22   17   23 o   7.5474   1.3736   66.017   21.169   46.993   33.642   78.488   27.237   6.5991   2.1869   8.4957   1.6625 -1.896526 2.747107 
1 1 1   22   17   24 o   10.697   1.1079  133.108   19.252  100.902   36.732  145.306   22.606   9.4648   2.0029   11.930   0.9475 -2.464728 2.215739 
1 1 1   22   17   25 o   3.0571   1.3728  -6.6913   17.471   0.0000   0.0000  -6.6913   17.471  ?   ?    3.0571   1.3728      ?      ? 
1 1 1   22   17   26 o   2.9266   1.3257  -7.8926   16.708   0.0000   0.0000  -7.8926   16.708  ?   ?    2.9266   1.3257      ?      ? 
1 1 1   22   17   27 o   5.6262   1.2345   35.084   14.996   33.494   25.285   35.947   18.625   5.5699   1.8963   5.6825   1.5811 -0.1126595 2.468970 
1 1 1   22   17   28 o   11.802   0.8744  152.484   18.668  130.600   33.058  162.730   22.619   11.017   1.5003   12.586   0.8986 -1.569089 1.748808 
1 1 1   22   17   29 o   3.6578   1.1462  -3.6939   16.753   1.6716   22.839  -9.9431   24.648   3.7961   1.6411   3.5195   1.6005 0.2766535 2.292302 
1 1 1   22   17   30 o   10.482   0.8655  114.020   17.585  105.832   21.986  128.555   29.295   10.035   1.0955   10.929   1.3402 -0.8941431 1.731000 
1 1 1   22   17   31 o   5.0246   1.2378   28.715   15.412   33.456   19.282   20.329   25.644   5.3585   1.6431   4.6907   1.8517 0.6678095 2.475606 
1 1 1   22   17   32 o   4.1529   1.1731   14.687   14.447   17.019   17.882   10.305   24.513   4.1660   1.5721   4.1399   1.7417 0.2607727E-01 2.346250 
1 1 1   22   17   33 o   9.1036   1.0600   98.537   17.494  106.674   21.893   84.162   29.099   9.9549   1.0996   8.2524   1.8126 1.702564 2.120072 
1 1 1   22   17   34 o   3.0284   0.9915  -9.1438   13.542 -10.6093   16.853  -6.4731   22.750   2.7275   1.2699   3.3294   1.5231 -0.6018703 1.983002 
1 1 1   22   17   35 o   5.0744   1.1599   33.703   13.935   39.759   16.787   20.285   24.989   5.7176   1.4622   4.4312   1.8008 1.286430 2.319737 
1 1 1   22   18    0 o   33.338   0.6798  1116.09   42.814  1138.20   74.161  1105.03   52.434   33.535   1.1057   33.140   0.7911 0.3957291 1.359570 
1 1 1   22   18    1 o   22.363   0.6185  494.748   26.303  533.336   45.526  475.415   32.225   22.981   0.9905   21.744   0.7410 1.237091 1.237008 
1 1 1   22   18    2 o   18.274   0.6333  334.810   21.903  342.359   37.828  331.003   26.864   18.405   1.0276   18.143   0.7403 0.2617435 1.266545 
1 1 1   22   18    3 o   33.164   0.6917  1100.62   43.103  1139.52   75.734  1081.98   52.421   33.541   1.1290   32.788   0.7994 0.7533684 1.383343 
1 1 1   22   18    4 o   29.985   0.6697  896.417   37.854  939.914   66.293  875.372   46.111   30.475   1.0877   29.495   0.7817 0.9797230 1.339431 
1 1 1   22   18    5 o   7.7083   0.8771   62.738   12.853   51.830   19.250   71.513   17.266   7.0057   1.4225   8.4108   1.0264 -1.405120 1.754121 
1 1 1   22   18    6 o   13.742   0.5940  189.898   16.289  209.018   23.556  172.379   22.548   14.407   0.8175   13.078   0.8621 1.328582 1.188075 
1 1 1   22   18    7 o   7.7844   0.8660   61.830   13.038   75.727   19.410   50.404   17.600   8.6435   1.1228   6.9254   1.3189 1.718164 1.732093 
1 1 1   22   18    8 o   23.309   0.5400  546.002   25.154  572.296   36.367  521.885   34.828   23.847   0.7625   22.772   0.7647 1.074902 1.079913 
1 1 1   22   18    9 o   10.946   0.6758  120.245   14.742  135.057   21.793  107.750   20.016   11.565   0.9422   10.327   0.9691 1.237988 1.351634 
1 1 1   22   18   10 o   3.7791   1.0343   7.8440   11.820  -3.7832   17.682   17.237   15.892   3.2438   1.4224   4.3144   1.5020 -1.070637 2.068641 
1 1 1   22   18   11 o   9.9859   0.7310   99.921   14.447  122.543   21.531   81.396   19.483   11.010   0.9778   8.9618   1.0870 2.048252 1.462076 
1 1 1   22   18   12 o   12.970   0.6280  169.418   16.274  178.164   23.666  161.573   22.414   13.287   0.8906   12.654   0.8857 0.6331291 1.256001 
1 1 1   22   18   13 o   18.007   0.5716  326.159   20.564  341.240   29.890  312.607   28.336   18.401   0.8122   17.613   0.8044 0.7875824 1.143126 
1 1 1   22   18   14 o   15.767   0.5953  251.837   18.676  238.512   27.373  263.444   25.547   15.367   0.8906   16.168   0.7901 -0.8002720 1.190544 
1 1 1   22   18   15 o   4.3149   1.1041   15.789   12.541   8.7084   18.364   21.977   17.168   3.9174   1.5604   4.7125   1.5623 -0.7951925 2.208101 
1 1 1   22   18   16 o   23.838   0.5626  573.622   26.794  558.081   38.451  588.291   37.357   23.519   0.8175   24.158   0.7732 -0.6394882 1.125182 
1 1 1   22   18   17 o   25.025   0.7018  631.822   32.534  644.069   58.471  626.331   39.154   25.134   1.1632   24.916   0.7857 0.2184048 1.403687 
1 1 1   22   18   18 o   13.158   0.8428  175.944   19.871  179.174   37.731  174.705   23.376   13.178   1.4316   13.137   0.8897 0.4064274E-01 1.685534 
1 1 1   22   18   19 o   11.368   0.8827  120.761   18.510  164.036   35.366  104.435   21.723   12.610   1.4023   10.126   1.0726 2.483936 1.765469 
1 1 1   22   18   20 o   11.801   1.0127  144.656   23.476  141.378   36.533  146.962   30.639   11.646   1.5684   11.955   1.2814 -0.3087912 2.025348 
1 1 1   22   18   21 o   16.753   0.8674  289.309   28.759  282.000   43.602  294.936   38.261   16.530   1.3189   16.976   1.1269 -0.4462032 1.734761 
1 1 1   22   18   22 o   9.8451   1.1847  104.782   22.133  100.044   35.074  107.917   28.531   9.5075   1.9108   10.183   1.4009 -0.6751423 2.369362 
1 1 1   22   18   23 o   11.743   1.1710  158.980   24.453  110.576   38.987  190.370   31.397   9.9000   2.0370   13.586   1.1555 -3.685781 2.341914 
1 1 1   22   18   24 o   14.777   0.8708  236.911   22.257  205.093   42.534  248.908   26.118   13.915   1.5283   15.639   0.8350 -1.724196 1.741568 
1 1 1   22   18   25 o   8.7309   1.3029   79.832   22.752   0.0000   0.0000   79.832   22.752  ?   ?    8.7309   1.3029      ?      ? 
1 1 1   22   18   26 o   11.496   1.0666  136.867   24.523   0.0000   0.0000  136.867   24.523  ?   ?    11.496   1.0666      ?      ? 
1 1 1   22   18   27 o   7.6768   1.1384   65.885   16.515   65.890   26.797   65.882   20.971   7.5859   1.7944   7.7676   1.4014 -0.1816549 2.276790 
1 1 1   22   18   28 o   7.2495   1.2681   60.017   19.066   36.503   26.062   87.090   27.965   5.7066   1.9253   8.7924   1.6509 -3.085813 2.536226 
1 1 1   22   18   29 f   3.0524   1.0138 -19.5299   15.703 -25.2713   21.338 -12.7473   23.192   2.8044   1.3418   3.3004   1.5201 -0.4959774 2.027592 
1 1 1   22   18   30 o   5.9944   1.2618   41.551   15.786   37.504   19.750   48.709   26.267   5.6644   1.6456   6.3244   1.9133 -0.6600256 2.523643 
1 1 1   22   18   31 o   5.8000   1.2248   41.532   15.269   45.473   18.872   34.063   25.981   6.2315   1.5264   5.3685   1.9159 0.8630171 2.449573 
1 1 1   22   18   32 o   6.2223   1.2156   45.639   15.378   38.174   19.608   57.564   24.785   5.6299   1.6409   6.8146   1.7939 -1.184673 2.431178 
1 1 1   22   18   33 o   8.3575   0.8978   77.575   14.971   71.285   20.454   84.833   21.973   7.9868   1.2805   8.7282   1.2587 -0.7414198 1.795556 
1 1 1   22   18   34 o   3.8057   1.1029   11.358   13.303   8.2753   17.668   15.393   20.216   3.5590   1.4868   4.0525   1.6293 -0.4934058 2.205702 
1 1 1   22   18   35 o   3.7317   1.0622   12.582   12.384   17.332   16.383   6.2497   18.917   3.9761   1.5037   3.4873   1.5006 0.4888868 2.124331 
1 1 1   22   19    0 o   24.916   0.6324  626.276   29.789  625.000   51.255  626.927   36.606   24.864   1.0307   24.969   0.7330 -0.1054764 1.264792 
1 1 1   22   19    1 o   7.2421   0.8459   53.519   11.953   60.391   17.829   47.909   16.111   7.7176   1.1551   6.7667   1.2360 0.9508829 1.691713 
1 1 1   22   19    2 o   16.498   0.5452  273.688   17.971  278.100   26.066  269.691   24.811   16.622   0.7840   16.373   0.7577 0.2497540 1.090346 
1 1 1   22   19    3 o   24.757   0.5337  616.825   26.402  612.584   38.100  620.744   36.621   24.672   0.7721   24.843   0.7371 -0.1707630 1.067456 
1 1 1   22   19    4 o   9.1656   0.7504   83.361   13.499  109.703   20.580   63.471   17.883   10.419   0.9876   7.9123   1.1301 2.506662 1.500802 
1 1 1   22   19    5 o   23.202   0.5329  541.657   24.721  543.636   35.379  539.769   34.558   23.242   0.7611   23.163   0.7460 0.7993126E-01 1.065721 
1 1 1   22   19    6 o   3.0394   0.9352  -3.7668   10.609   3.0278   16.414  -8.6412   13.903   3.4499   1.4364   2.6288   1.1980 0.8211539 1.870413 
1 1 1   22   19    7 o   10.901   0.6652  120.361   14.447  114.745   21.066  125.348   19.850   10.654   0.9886   11.147   0.8904 -0.4927044 1.330476 
1 1 1   22   19    8 o   19.647   0.5477  387.795   21.489  417.909   31.128  360.374   29.703   20.376   0.7638   18.918   0.7851 1.458012 1.095337 
1 1 1   22   19    9 o   10.825   0.6713  117.764   14.495  127.850   21.454  109.293   19.661   11.249   0.9536   10.401   0.9451 0.8473711 1.342656 
1 1 1   22   19   10 o   24.333   0.5503  596.573   26.758  588.163   38.482  604.446   37.231   24.163   0.7963   24.504   0.7597 -0.3402157 1.100574 
1 1 1   22   19   11 o   30.525   0.5659  938.297   34.540  969.544   49.530  908.714   48.192   31.020   0.7983   30.030   0.8024 0.9900284 1.131894 
1 1 1   22   19   12 f   10.969   0.6886  121.713   15.038  121.882   22.350  121.573   20.328   10.970   1.0187   10.968   0.9267 0.1882553E-02 1.377175 
1 1 1   22   19   13 o   9.8021   0.7749  100.014   14.799   81.990   22.180  114.478   19.870   8.9654   1.2370   10.639   0.9338 -1.673429 1.549863 
1 1 1   22   19   14 o   6.3584   0.9713   46.124   13.323   11.016   19.985   74.209   17.874   4.1643   1.6376   8.5526   1.0450 -4.388337 1.942597 
1 1 1   22   19   15 o   7.5546   0.9639   62.939   13.650   43.211   20.731   78.039   18.137   6.3398   1.6269   8.7693   1.0341 -2.429529 1.927722 
1 1 1   22   19   16 f   5.0588   1.0978   24.932   12.847   39.211   18.847   12.537   17.559   6.0403   1.5518   4.0774   1.5532 1.962879 2.195552 
1 1 1   22   19   17 f   20.698   0.5677  432.618   23.477  435.649   34.031  429.866   32.430   20.763   0.8195   20.634   0.7859 0.1296444 1.135415 
1 1 1   22   19   18 o   10.762   0.7622  121.626   15.856   90.663   23.194  148.789   21.725   9.4052   1.2331   12.118   0.8963 -2.713188 1.524428 
1 1 1   22   19   19 f   21.420   0.5746  464.915   24.570  446.903   35.394  481.667   34.133   21.010   0.8423   21.830   0.7818 -0.8204556 1.149226 
1 1 1   22   19   20 o   19.217   0.7081  384.628   25.864  406.256   32.494  347.236   42.726   20.032   0.8111   18.402   1.1609 1.629890 1.416150 
1 1 1   22   19   21 o   7.0945   1.3008   47.529   17.708   32.996   20.987   83.441   32.991   5.5503   1.7162   8.6388   1.9551 -3.088557 2.601502 
1 1 1   22   19   22 o   8.9177   1.2220  100.162   18.935  118.688   22.621   56.808   34.605   10.754   1.0518   7.0816   2.2061 3.672263 2.444020 
1 1 1   22   19   23 o   11.651   1.2606  152.404   27.249  202.887   38.415  101.278   38.658   13.909   1.3809   9.3925   2.1095 4.516850 2.521287 
1 1 1   22   19   24 o   6.9817   1.4593   56.363   21.736   52.126   33.738   59.369   28.420   6.7579   2.1874   7.2055   1.9323 -0.4476790 2.918658 
1 1 1   22   19   25 o   3.5524   1.1621 -17.3715   18.850 -11.1732   30.411 -21.2391   24.022   3.9334   1.7845   3.1713   1.4893 0.7620549 2.324286 
1 1 1   22   19   26 o   3.6441   1.6322  -6.4414   24.534   0.0000   0.0000  -6.4414   24.534  ?   ?    3.6441   1.6322      ?      ? 
1 1 1   22   19   27 o   6.4304   1.9363   48.327   26.948   0.0000   0.0000   48.327   26.948  ?   ?    6.4304   1.9363      ?      ? 
1 1 1   22   19   28 o   4.5991   1.8191   17.584   24.794   0.0000   0.0000   17.584   24.794  ?   ?    4.5991   1.8191      ?      ? 
1 1 1   22   19   29 o   4.9164   1.8725   24.422   25.519   0.0000   0.0000   24.422   25.519  ?   ?    4.9164   1.8725      ?      ? 
1 1 1   22   19   30 o   6.2334   1.3909   49.868   20.049   35.747   31.322   59.669   26.096   5.5172   2.0809   6.9497   1.8462 -1.432522 2.781828 
1 1 1   22   19   31 o   9.4130   1.1988  105.921   21.728   96.354   32.559  113.602   29.176   8.7908   1.9068   10.035   1.4537 -1.244451 2.397695 
1 1 1   22   19   32 o   4.6808   1.2874   14.181   18.590   47.619   29.630  -7.5262   23.873   5.9703   2.0524   3.3913   1.5546 2.579016 2.574736 
1 1 1   22   19   33 o   4.0549   1.1954   12.006   14.988   19.874   27.195   8.5735   17.962   4.5114   1.8611   3.5985   1.5008 0.9129591 2.390869 
1 1 1   22   19   34 o   3.9644   1.0857   15.857   12.555   8.8732   17.740   22.867   17.772   3.5521   1.4873   4.3767   1.5819 -0.8245506 2.171311 
1 1 1   22   20    0 o   35.609   0.5776  1277.19   41.129  1238.87   57.886  1316.26   58.447   35.067   0.8254   36.151   0.8084 -1.084137 1.155290 
1 1 1   22   20    1 o   22.262   0.5353  498.683   23.833  496.582   33.453  500.849   33.963   22.215   0.7529   22.309   0.7612 -0.9370995E-01 1.070683 
1 1 1   22   20    2 o   13.634   0.5727  186.525   15.584  198.331   22.958  176.436   21.222   14.031   0.8181   13.236   0.8017 0.7951965 1.145409 
1 1 1   22   20    3 o   9.0264   0.7481   84.737   13.102   70.313   19.999   95.584   17.343   8.3189   1.2020   9.7340   0.8908 -1.415124 1.496150 
1 1 1   22   20    4 o   18.030   0.5452  326.354   19.623  341.658   28.814  313.116   26.799   18.421   0.7821   17.638   0.7597 0.7828331 1.090307 
1 1 1   22   20    5 o   11.034   0.6525  122.592   14.353  126.834   21.315  119.072   19.415   11.205   0.9511   10.863   0.8936 0.3418417 1.305063 
1 1 1   22   20    6 o   13.043   0.6045  171.542   15.733  171.591   23.031  171.499   21.544   13.041   0.8830   13.045   0.8257 -0.3753662E-02 1.208935 
1 1 1   22   20    7 o   32.223   0.5684  1045.83   36.629  1065.62   52.287  1026.75   51.327   32.523   0.8039   31.924   0.8039 0.5987816 1.136859 
1 1 1   22   20    8 o   15.635   0.5800  245.977   18.107  253.018   26.499  239.810   24.799   15.842   0.8364   15.428   0.8037 0.4142370 1.159940 
1 1 1   22   20    9 o   16.923   0.5652  288.992   19.078  282.636   27.848  294.614   26.189   16.742   0.8317   17.104   0.7656 -0.3618469 1.130372 
1 1 1   22   20   10 o   17.144   0.5655  295.566   19.361  308.690   28.352  284.097   26.503   17.498   0.8102   16.790   0.7893 0.7079487 1.131060 
1 1 1   22   20   11 o   4.0591   1.0046   10.470   11.956 -10.9165   17.843   27.896   16.106   2.9713   1.3552   5.1469   1.4834 -2.175657 2.009273 
1 1 1   22   20   12 o   5.5017   1.0977   31.845   12.532   34.619   18.970   29.697   16.694   5.7041   1.5987   5.2993   1.5048 0.4048438 2.195495 
1 1 1   22   20   13 o   5.6233   1.0990   33.204   12.713   38.192   19.307   29.385   16.892   5.9721   1.5887   5.2745   1.5189 0.6975589 2.197935 
1 1 1   22   20   14 o   5.1233   1.1296   27.069   12.740   28.364   19.381   26.084   16.905   5.2383   1.6540   5.0083   1.5389 0.2299409 2.259187 
1 1 1   22   20   15 o   6.3369   1.0724   44.073   13.449   35.458   20.449   50.639   17.854   5.7631   1.6745   6.9106   1.3401 -1.147554 2.144777 
1 1 1   22   20   16 o   21.911   0.5645  484.726   24.730  495.699   35.508  474.389   34.463   22.151   0.8015   21.671   0.7951 0.4796200 1.129005 
1 1 1   22   20   17 o   27.830   0.5786  783.448   32.199  765.096   45.564  801.757   45.510   27.501   0.8284   28.160   0.8081 -0.6590328 1.157254 
1 1 1   22   20   18 o   7.8131   0.9786   64.223   14.909   57.435   21.002   71.119   21.169   7.3137   1.4865   8.3125   1.2733 -0.9987893 1.957283 
1 1 1   22   20   19 o   8.1964   0.9642   71.275   15.270   79.864   21.123   61.874   22.099   8.8138   1.1983   7.5789   1.5109 1.234874 1.928426 
1 1 1   22   20   20 o   20.318   0.8273  419.103   33.616  419.103   33.616   0.0000   0.0000   20.318   0.8273  ?   ?       ?      ? 
1 1 1   22   20   21 o   4.2767   1.6415   14.396   19.707   14.396   19.707   0.0000   0.0000   4.2767   1.6415  ?   ?       ?      ? 
1 1 1   22   20   22 o   13.855   0.9356  196.306   25.924  196.306   25.924   0.0000   0.0000   13.855   0.9356  ?   ?       ?      ? 
1 1 1   22   20   23 o   13.169   0.9894  181.129   25.909  205.878   39.167  161.874   34.547   13.958   1.4031   12.380   1.3953 1.577541 1.978719 
1 1 1   22   20   24 f   8.7828   1.2936   90.975   22.527   52.884   32.876  124.685   30.928   6.7438   2.1568   10.822   1.4290 -4.078086 2.587237 
1 1 1   22   20   25 f   8.5799   1.3100   85.037   21.715   79.602   32.607   89.368   29.109   8.2400   1.9990   8.9198   1.6936 -0.6797876 2.619992 
1 1 1   22   20   26 o   9.0926   1.0564   95.263   17.518   73.079   28.084  109.392   22.413   7.9513   1.8070   10.234   1.0950 -2.282526 2.112895 
1 1 1   22   20   27 o   4.4426   1.2251   16.762   15.421   17.729   24.747   16.149   19.716   4.6033   1.8184   4.2818   1.6423 0.3215184 2.450268 
1 1 1   22   20   28 o   7.3740   1.1176   57.081   16.235   91.707   26.842   37.108   20.387   9.1115   1.4730   5.6365   1.6812 3.475024 2.235222 
1 1 1   22   20   29 o   6.3225   1.2968   49.196   18.415   29.702   26.249   68.090   25.841   5.1382   1.9115   7.5068   1.7530 -2.368577 2.593569 
1 1 1   22   20   30 o   4.0352   1.1626   12.570   14.460   13.914   18.087   10.190   24.074   3.9742   1.5595   4.0962   1.7248 -0.1219711 2.325276 
1 1 1   22   20   31 o   4.5445   1.3073   17.891   18.401   29.320   29.167   10.335   23.716   5.0564   1.9815   4.0326   1.7057 1.023726 2.614514 
1 1 1   22   20   32 o   3.6616   1.1605  -0.1251   17.663 -10.1324   28.107   6.4064   22.707   3.5508   1.6487   3.7724   1.6336 -0.2215722 2.320967 
1 1 1   22   20   33 o   3.4716   1.0989   1.0005   14.386   5.7045   26.520  -0.9609   17.125   3.8749   1.7187   3.0683   1.3698 0.8065836 2.197790 
1 1 1   22   21    0 o   24.505   0.6191  608.168   29.260  615.163   36.918  596.351   47.984   24.724   0.7466   24.286   0.9879 0.4381886 1.238273 
1 1 1   22   21    1 o   15.140   0.6334  229.649   18.752  223.641   23.974  239.118   30.096   14.900   0.8045   15.380   0.9784 -0.4799786 1.266718 
1 1 1   22   21    2 o   23.850   0.6187  571.938   28.498  566.614   35.839  581.094   46.997   23.726   0.7553   23.974   0.9802 -0.2479935 1.237384 
1 1 1   22   21    3 f   9.4202   0.8447   96.011   14.466   60.533   20.989  128.114   19.966   7.5726   1.4384   11.268   0.8860 -3.695164 1.689395 
1 1 1   22   21    4 o   13.151   0.6338  174.314   16.653  185.717   24.019  163.760   23.109   13.566   0.8853   12.736   0.9072 0.8300524 1.267583 
1 1 1   22   21    5 o   16.360   0.5845  269.854   19.120  263.058   27.079  276.611   27.001   16.152   0.8382   16.567   0.8149 -0.4146099 1.169070 
1 1 1   22   21    6 o   13.766   0.6115  191.223   16.836  193.265   23.758  189.163   23.860   13.841   0.8583   13.691   0.8714 0.1495295 1.223066 
1 1 1   22   21    7 o   17.274   0.5596  299.869   19.298  313.858   28.366  287.815   26.331   17.646   0.8038   16.902   0.7789 0.7438354 1.119290 
1 1 1   22   21    8 o   13.542   0.6070  185.725   16.344  179.152   24.224  191.218   22.143   13.314   0.9097   13.771   0.8040 -0.4570360 1.214088 
1 1 1   22   21    9 o   21.005   0.5500  445.736   23.053  423.058   33.143  466.989   32.085   20.480   0.8092   21.531   0.7451 -1.051149 1.099958 
1 1 1   22   21   10 o   8.6667   0.8429   79.999   13.722   61.188   20.378   95.604   18.560   7.6145   1.3893   9.7189   0.9549 -2.104351 1.685788 
1 1 1   22   21   11 o   24.610   0.5529  610.679   27.202  613.805   39.068  607.738   37.896   24.669   0.7919   24.552   0.7718 0.1169662 1.105736 
1 1 1   22   21   12 f   7.1204   0.9553   52.283   13.264   64.170   19.879   42.743   17.808   7.9190   1.2551   6.3218   1.4406 1.597234 1.910665 
1 1 1   22   21   13 o   14.226   0.6451  204.978   18.349  205.021   26.294  204.937   25.618   14.225   0.9242   14.227   0.9004 -0.1805305E-02 1.290282 
1 1 1   22   21   14 o   7.1924   1.0352   55.286   14.380   54.320   20.560   56.211   20.121   7.1223   1.4912   7.2624   1.4362 -0.1401696 2.070318 
1 1 1   22   21   15 o   15.517   0.6225  243.942   19.313  240.822   27.485  246.985   27.145   15.417   0.8914   15.618   0.8690 -0.2010984 1.244912 
1 1 1   22   21   16 o   5.8367   1.2677   36.786   16.098   40.366   20.160   30.486   26.743   6.1044   1.6232   5.5690   1.9478 0.5353599 2.535482 
1 1 1   22   21   17 o   7.5141   1.1910   63.372   16.947   69.329   20.693   51.238   29.532   8.2051   1.2610   6.8231   2.0208 1.382010 2.382002 
1 1 1   22   21   18 o   14.556   0.7686  216.045   21.268  213.710   26.234  220.522   36.327   14.495   0.9049   14.616   1.2427 -0.1207943 1.537254 
1 1 1   22   21   19 f   14.676   0.8883  219.339   26.074  219.339   26.074   0.0000   0.0000   14.676   0.8883  ?   ?       ?      ? 
1 1 1   22   21   20 o   7.4271   1.4799   59.924   21.210   59.924   21.210   0.0000   0.0000   7.4271   1.4799  ?   ?       ?      ? 
1 1 1   22   21   21 o   5.8914   1.6540   38.377   20.287   38.377   20.287   0.0000   0.0000   5.8914   1.6540  ?   ?       ?      ? 
1 1 1   22   21   22 o   6.4000   1.2333   50.915   17.181   64.018   20.513   20.121   31.447   7.6849   1.3856   5.1151   2.0406 2.569852 2.466562 
1 1 1   22   21   23 o   3.8600   1.1782  -3.4504   15.737   15.462   28.018 -12.1678   19.022   4.7312   1.9125   2.9888   1.3766 1.742340 2.356405 
1 1 1   22   21   24 o   8.3959   1.1890   74.371   17.861   93.166   33.416   66.855   21.132   8.9717   1.9203   7.8202   1.4027 1.151500 2.378043 
1 1 1   22   21   25 o   9.5352   1.1856  113.187   19.011   76.421   34.756  128.883   22.709   7.9337   2.1408   11.137   1.0196 -3.203012 2.371229 
1 1 1   22   21   26 o   12.472   0.8105  159.635   19.607  182.762   32.702  146.655   24.499   13.097   1.2484   11.847   1.0340 1.250129 1.620998 
1 1 1   22   21   27 o   7.1002   1.1944   56.406   16.449   75.490   26.849   44.939   20.812   8.0112   1.7266   6.1892   1.6509 1.821961 2.388810 
1 1 1   22   21   28 o   3.2203   1.0278  -5.1195   13.958  -7.3818   21.410  -3.4472   18.407   3.2701   1.4888   3.1705   1.4174 0.9960938E-01 2.055655 
1 1 1   22   21   29 o   11.493   0.8981  149.903   19.282  126.817   31.869  163.233   24.217   10.560   1.5089   12.426   0.9745 -1.865470 1.796229 
1 1 1   22   21   30 o   4.6351   1.2115   22.009   14.529   15.052   18.217   34.167   24.083   4.0075   1.5672   5.2628   1.8480 -1.255343 2.423028 
1 1 1   22   21   31 o   3.9016   1.1107   12.692   13.926   20.733   17.379  -1.7331   23.277   4.2959   1.5625   3.5074   1.5789 0.7884145 2.221395 
1 1 1   22   21   32 o   3.7515   1.1168   8.1065   14.037   1.1184   17.878   19.340   22.666   3.2129   1.4188   4.2901   1.7251 -1.077201 2.233595 
1 1 1   22   22    0 o   24.969   0.6109  621.851   29.639  600.099   37.402  658.566   48.592   24.412   0.7660   25.526   0.9518 -1.113573 1.221813 
1 1 1   22   22    1 o   10.734   0.7191  114.270   15.267  100.732   19.879  133.733   23.837   9.9773   0.9962   11.490   1.0373 -1.513038 1.438184 
1 1 1   22   22    2 o   12.286   0.6826  150.515   16.560  140.111   21.484  165.745   25.993   11.777   0.9121   12.794   1.0158 -1.016726 1.365218 
1 1 1   22   22    3 o   14.615   0.6677  216.526   19.236  219.377   25.259  212.590   29.681   14.744   0.8566   14.486   1.0245 0.2580519 1.335385 
1 1 1   22   22    4 o   25.930   0.6456  686.712   32.249  707.796   40.847  651.823   52.545   26.504   0.7706   25.357   1.0361 1.146837 1.291246 
1 1 1   22   22    5 o   26.477   0.6448  710.915   32.940  717.342   41.559  700.057   54.022   26.677   0.7789   26.277   1.0279 0.4000702 1.289698 
1 1 1   22   22    6 o   19.263   0.6279  371.373   23.559  359.761   29.879  390.460   38.306   18.889   0.7909   19.637   0.9754 -0.7473907 1.255739 
1 1 1   22   22    7 o   20.345   0.6374  414.653   25.155  403.440   31.717  433.668   41.300   20.002   0.7928   20.688   0.9982 -0.6856499 1.274725 
1 1 1   22   22    8 o   6.5312   1.0865   44.593   13.915   36.355   18.319   55.830   21.395   5.8317   1.5457   7.2307   1.5273 -1.398965 2.173016 
1 1 1   22   22    9 o   19.070   0.6005  364.588   22.814  329.676   30.775  407.177   33.991   18.064   0.8519   20.076   0.8465 -2.012552 1.200956 
1 1 1   22   22   10 f   15.900   0.6279  257.132   19.844  271.745   27.133  240.328   29.096   16.400   0.8272   15.399   0.9447 1.001098 1.255720 
1 1 1   22   22   11 o   9.9399   0.8041   99.922   15.904   87.548   21.474  114.955   23.669   9.2602   1.1595   10.619   1.1144 -1.359236 1.608167 
1 1 1   22   22   12 o   15.541   0.8907  250.794   23.342  253.697   26.745  241.510   47.823   15.838   0.8443   15.245   1.5685 0.5934973 1.781309 
1 1 1   22   22   13 o   4.2222   1.2863  -3.0849   16.187  -8.2968   18.144   17.235   35.826   3.0884   1.3918   5.3560   2.1635 -2.267584 2.572507 
1 1 1   22   22   14 o   14.951   0.7759  236.626   21.537  253.869   26.594  203.768   36.712   15.836   0.8397   14.066   1.3050 1.769376 1.551773 
1 1 1   22   22   15 o   11.903   0.8283  143.049   18.905  137.694   23.414  153.079   32.044   11.626   1.0069   12.179   1.3155 -0.5534658 1.656650 
1 1 1   22   22   16 o   19.787   0.6893  383.430   26.048  350.087   31.810  451.280   45.378   18.574   0.8563   20.999   1.0805 -2.424320 1.378655 
1 1 1   22   22   17 o   4.0947   1.1739   9.1790   14.948   14.159   18.748   0.4860   24.768   4.2156   1.6051   3.9738   1.7135 0.2417927 2.347827 
1 1 1   22   22   18 o   5.1726   1.1461   27.529   13.905   40.224   19.621   14.721   19.709   6.0487   1.5980   4.2965   1.6434 1.752231 2.292215 
1 1 1   22   22   19 f   8.0588   1.2001   70.068   17.685   68.716   21.149   73.211   32.246   8.1149   1.3031   8.0028   2.0157 0.1120548 2.400259 
1 1 1   22   22   20 o   17.755   0.7208  304.697   24.264  267.083   29.258  387.534   43.420   16.160   0.9053   19.350   1.1219 -3.190725 1.441628 
1 1 1   22   22   21 o   14.824   0.7892  219.522   22.075  203.317   26.673  254.749   39.327   14.065   0.9482   15.582   1.2619 -1.517247 1.578468 
1 1 1   22   22   22 o   8.2867   1.1794   71.142   17.764   60.800   21.239   95.218   32.406   7.4269   1.4818   9.1465   1.8353 -1.719581 2.358852 
1 1 1   22   22   23 o   5.1193   1.1640   10.574   15.524   62.219   27.879 -12.6383   18.690   7.3060   1.8927   2.9326   1.3556 4.373332 2.328070 
1 1 1   22   22   24 o   10.118   0.9792  100.753   18.636  139.031   34.186   84.567   22.230   11.302   1.5124   8.9327   1.2443 2.369579 1.958451 
1 1 1   22   22   25 o   7.2224   1.2606   62.680   17.177   55.698   31.635   65.599   20.455   6.7443   2.1107   7.7005   1.3788 -0.9562569 2.521143 
1 1 1   22   22   26 o   3.3959   1.0696  -3.9542   14.475   2.7794   22.590  -8.6444   18.854   3.7555   1.6278   3.0363   1.3881 0.7191842 2.139272 
1 1 1   22   22   27 o   9.3547   1.0332  102.311   17.516   86.956   29.007  111.123   21.975   8.5000   1.7641   10.209   1.0762 -1.709462 2.066410 
1 1 1   22   22   28 o   4.2010   1.1420   16.193   14.200   3.4401   22.160   25.078   18.497   3.7031   1.6087   4.6989   1.6212 -0.9957073 2.283919 
1 1 1   22   22   29 o   4.9160   1.2141   28.731   14.562   28.519   22.856   28.877   18.894   4.9172   1.7914   4.9149   1.6394 0.2325535E-02 2.428299 
1 1 1   22   22   30 o   4.0309   1.1344   15.302   13.870   20.093   17.370   6.8759   23.038   4.2520   1.5598   3.8098   1.6476 0.4422133 2.268817 
1 1 1   22   22   31 o   2.6901   0.8972 -14.8139   12.868  -4.7497   16.109 -32.5574   21.390   2.8383   1.2919   2.5419   1.2453 0.2963810 1.794381 
1 1 1   22   23    0 o   20.518   0.5335  424.089   21.890  414.285   30.773  434.132   31.145   20.277   0.7588   20.759   0.7502 -0.4818058 1.067041 
1 1 1   22   23    1 o   13.589   0.5984  186.407   16.263  185.215   22.896  187.620   23.103   13.545   0.8452   13.633   0.8473 -0.8734798E-01 1.196784 
1 1 1   22   23    2 o   21.643   0.5399  471.988   23.363  456.271   32.832  488.108   33.251   21.277   0.7716   22.010   0.7554 -0.7333794 1.079764 
1 1 1   22   23    3 o   30.823   0.5631  958.079   34.710  960.624   49.405  955.598   48.774   30.862   0.8004   30.784   0.7922 0.7817078E-01 1.126166 
1 1 1   22   23    4 o   5.2258   1.1597   28.124   14.090   37.561   18.767   15.933   21.331   5.9250   1.5616   4.5267   1.7149 1.398337 2.319358 
1 1 1   22   23    5 o   20.991   0.5498  444.325   23.061  443.763   33.263  444.845   32.001   20.974   0.7929   21.007   0.7617 -0.3256416E-01 1.099501 
1 1 1   22   23    6 o   5.8401   1.1288   35.492   13.527   28.856   17.762   44.656   20.872   5.2417   1.5706   6.4384   1.6217 -1.196683 2.257603 
1 1 1   22   23    7 o   10.630   0.7649  114.445   16.154  110.499   21.485  119.578   24.502   10.428   1.0301   10.831   1.1311 -0.4023647 1.529896 
1 1 1   22   23    8 o   15.277   0.8445  235.958   25.802  235.958   25.802   0.0000   0.0000   15.277   0.8445  ?   ?       ?      ? 
1 1 1   22   23    9 o   9.1828   1.1013   85.936   20.226   85.936   20.226   0.0000   0.0000   9.1828   1.1013  ?   ?       ?      ? 
1 1 1   22   23   10 o   8.2689   1.1914   69.948   19.703   69.948   19.703   0.0000   0.0000   8.2689   1.1914  ?   ?       ?      ? 
1 1 1   22   23   11 o   11.701   0.9795  139.141   22.922  139.141   22.922   0.0000   0.0000   11.701   0.9795  ?   ?       ?      ? 
1 1 1   22   23   12 o   9.1660   1.1500   85.983   21.081   85.983   21.081   0.0000   0.0000   9.1660   1.1500  ?   ?       ?      ? 
1 1 1   22   23   13 f   3.9251   1.5788   8.4494   18.992   8.4494   18.992   0.0000   0.0000   3.9251   1.5788  ?   ?       ?      ? 
1 1 1   22   23   14 o   5.7615   1.2833   34.267   15.768   31.985   19.198   38.998   27.638   5.4636   1.6319   6.0594   1.9809 -0.5957994 2.566552 
1 1 1   22   23   15 o   11.509   0.8611  134.094   18.740  128.639   22.836  145.341   32.793   11.213   1.0182   11.805   1.3889 -0.5918522 1.722160 
1 1 1   22   23   16 o   7.7574   1.0738   64.847   16.011   66.148   20.749   62.932   25.172   7.9736   1.3011   7.5413   1.7086 0.4323907 2.147543 
1 1 1   22   23   17 o   9.5468   0.8760   94.798   16.537   95.575   21.884   93.764   25.251   9.6205   1.1373   9.4731   1.3328 0.1473160 1.752097 
1 1 1   22   23   18 o   21.379   0.5904  465.061   25.225  452.761   34.847  478.602   36.562   21.086   0.8263   21.672   0.8435 -0.5851936 1.180827 
1 1 1   22   23   19 o   10.531   1.1971  122.963   24.190  100.715   34.610  144.211   33.823   9.4123   1.9040   11.649   1.4517 -2.237092 2.394279 
1 1 1   22   23   20 o   5.2830   1.4153   25.541   20.904   15.842   29.889   34.828   29.248   4.8417   1.9688   5.7243   2.0339 -0.8825722 2.830679 
1 1 1   22   23   21 o   8.7916   1.1410   87.353   17.758   90.676   21.286   79.744   32.209   9.3205   1.1419   8.2628   1.9757 1.057724 2.281993 
1 1 1   22   23   22 o   7.1033   1.2720   59.174   17.189   54.164   31.520   61.295   20.507   6.7507   2.1059   7.4559   1.4272 -0.7052236 2.543939 
1 1 1   22   23   23 o   7.4137   1.2175   66.023   16.938   52.519   31.323   71.603   20.136   6.6088   2.1044   8.2186   1.2250 -1.609769 2.434936 
1 1 1   22   23   24 o   6.6279   1.3019   52.656   17.198   49.194   31.098   54.181   20.641   6.3614   2.1023   6.8943   1.5363 -0.5329404 2.603813 
1 1 1   22   23   25 o   7.6076   1.2087   68.016   16.839   67.442   31.464   68.247   19.934   7.2797   2.0654   7.9356   1.2560 -0.6558852 2.417352 
1 1 1   22   23   26 f   10.823   0.8547  125.322   17.760  133.101   29.847  121.058   22.097   10.967   1.3607   10.678   1.0347 0.2886839 1.709431 
1 1 1   22   23   27 o   3.9070   1.1290   7.1923   14.042   23.387   22.794  -2.7111   17.825   4.6788   1.7726   3.1352   1.3987 1.543603 2.258026 
1 1 1   22   23   28 o   4.5375   1.2132   22.671   15.076   18.534   24.001   25.368   19.375   4.4038   1.7736   4.6712   1.6558 -0.2673445 2.426417 
1 1 1   22   23   29 o   5.6009   1.2276   40.552   15.171   35.862   24.770   43.368   19.193   5.2821   1.8723   5.9197   1.5882 -0.6375175 2.455108 
1 1 1   22   23   30 o   3.7298   1.0661   9.0483   13.918   23.403   17.670 -14.4184   22.592   4.4218   1.5798   3.0379   1.4321 1.383895 2.132281 
1 1 1   22   24    0 o   24.290   0.5503  593.805   26.690  548.160   36.864  644.094   38.694   23.308   0.7908   25.272   0.7655 -1.964476 1.100652 
1 1 1   22   24    1 o   8.6349   0.8915   73.925   14.286   46.869   18.384  115.162   22.697   6.6272   1.4291   10.643   1.0663 -4.015343 1.783046 
1 1 1   22   24    2 o   22.218   0.5597  495.241   24.747  430.601   33.699  570.899   36.459   20.648   0.8160   23.789   0.7663 -3.140905 1.119441 
1 1 1   22   24    3 o   23.162   0.7032  525.605   30.086  497.124   35.765  594.536   55.640   22.186   0.8060   24.139   1.1525 -1.952604 1.406398 
1 1 1   22   24    4 o   10.774   0.9661  111.993   18.796  102.996   21.884  137.295   36.697   10.057   1.0880   11.492   1.5966 -1.435354 1.932119 
1 1 1   22   24    5 o   19.487   0.7251  369.602   26.050  345.762   30.862  428.680   48.582   18.494   0.8344   20.480   1.1861 -1.985943 1.450170 
1 1 1   22   24    6 o   10.734   1.0637  122.963   18.693  125.024   21.502  116.583   37.830   11.099   0.9687   10.368   1.8941 0.7306061 2.127432 
1 1 1   22   24    7 o   10.380   1.1084  109.554   19.108  105.896   21.832  121.531   39.504   10.196   1.0707   10.565   1.9411 -0.3693838 2.216762 
1 1 1   22   24    8 o   13.060   0.9510  179.758   21.002  183.590   24.165  167.928   42.462   13.458   0.8978   12.662   1.6768 0.7966051 1.902019 
1 1 1   22   24    9 o   9.8978   1.2656  114.616   18.811  120.783   21.014   89.750   42.197   10.902   0.9638   8.8937   2.3405 2.008139 2.531167 
1 1 1   22   24   10 o   15.450   0.6402  240.224   19.686  222.208   26.298  263.186   29.689   14.801   0.8884   16.099   0.9221 -1.298253 1.280412 
1 1 1   22   24   11 o   4.4382   1.1831   11.208   14.483   0.6430   18.175   29.592   23.975   3.4613   1.4796   5.4151   1.8465 -1.953722 2.366213 
1 1 1   22   24   12 o   14.415   0.7659  216.688   20.906  225.928   26.057  199.993   35.024   14.914   0.8736   13.916   1.2584 0.9977493 1.531899 
1 1 1   22   24   13 o   13.219   0.8071  183.676   20.143  192.645   25.086  167.399   33.795   13.751   0.9121   12.687   1.3318 1.064073 1.614239 
1 1 1   22   24   14 o   16.219   0.7149  265.746   22.232  256.664   27.553  282.694   37.637   15.878   0.8676   16.559   1.1364 -0.6811218 1.429779 
1 1 1   22   24   15 o   4.0543   1.1830   8.0105   14.981   10.503   18.237   2.8387   26.271   3.9533   1.5613   4.1554   1.7777 -0.2020667 2.365930 
1 1 1   22   24   16 o   6.3658   1.2874   42.595   16.110   37.944   19.196   53.674   29.628   5.8644   1.5946   6.8673   2.0214 -1.002930 2.574703 
1 1 1   22   24   17 o   4.6993   1.2287   20.750   15.225   25.907   18.344   9.3309   27.297   4.9448   1.6137   4.4539   1.8532 0.4908705 2.457347 
1 1 1   22   24   18 o   8.2616   1.1574   69.054   17.487   55.520   20.978   99.878   31.658   7.0799   1.5264   9.4433   1.7403 -2.363381 2.314897 
1 1 1   22   24   19 o   6.2723   1.2772   41.640   16.006   35.066   19.316   56.044   28.593   5.6050   1.6272   6.9396   1.9690 -1.334603 2.554308 
1 1 1   22   24   20 o   4.4604   1.2422   7.7213   15.404  -2.6360   18.139   34.510   29.171   3.2533   1.4333   5.6676   2.0293 -2.414252 2.484437 
1 1 1   22   24   21 o   8.2807   1.1290   74.032   17.043   70.105   20.464   82.923   30.792   8.1311   1.2584   8.4302   1.8748 -0.2991428 2.257944 
1 1 1   22   24   22 o   5.9029   1.4358   39.765   20.796   49.544   29.719   30.382   29.110   6.4251   2.0502   5.3808   2.0107 1.044326 2.871642 
1 1 1   22   24   23 o   3.0111   1.0060 -19.2812   15.640 -34.0677   26.704 -11.5604   19.296   3.0346   1.4645   2.9876   1.3797 0.4702640E-01 2.012075 
1 1 1   22   24   24 o   8.1036   1.1965   81.639   18.375   61.387   30.230   93.507   23.141   6.9294   2.0425   9.2778   1.2471 -2.348391 2.393098 
1 1 1   22   24   25 o   3.9030   1.0950   11.968   13.055   18.344   17.751   4.4579   19.265   4.2414   1.5731   3.5645   1.5235 0.6768336 2.189921 
1 1 1   22   24   26 o   4.3532   1.0726   11.551   14.229   42.004   20.671 -15.8760   19.617   5.8675   1.6774   2.8389   1.3371 3.028541 2.145128 
1 1 1   22   24   27 o   5.4308   1.2573   36.912   15.578   39.201   24.269   35.308   20.316   5.5304   1.8580   5.3312   1.6945 0.1991611 2.514609 
1 1 1   22   24   28 o   3.3440   1.0461  -4.0003   14.087   12.877   21.712 -16.2720   18.514   3.9945   1.6567   2.6935   1.2777 1.300952 2.092118 
1 1 1   22   24   29 o   3.1326   0.9934  -2.3550   13.257 -17.2288   22.056   6.0569   16.587   2.9220   1.3886   3.3432   1.4209 -0.4211051 1.986716 
1 1 1   22   25    0 o   18.141   0.7363  320.797   24.144  303.410   28.252  367.884   46.492   17.327   0.8153   18.954   1.2264 -1.627300 1.472665 
1 1 1   22   25    1 o   16.870   0.7880  283.567   22.982  277.091   26.398  303.844   46.711   16.562   0.7970   17.178   1.3597 -0.6159267 1.576019 
1 1 1   22   25    2 o   6.3594   1.2866   32.502   15.572   20.816   17.711   72.307   32.686   4.6329   1.5870   8.0858   2.0255 -3.452904 2.573190 
1 1 1   22   25    3 o   12.464   1.0128  162.499   24.757  172.061   32.634  149.535   37.999   12.948   1.2602   11.981   1.5858 0.9667215 2.025573 
1 1 1   22   25    4 o   16.226   0.9003  269.405   29.137  255.876   39.487  285.576   43.170   15.788   1.2505   16.663   1.2954 -0.8753767 1.800510 
1 1 1   22   25    5 o   18.817   0.7167  357.796   25.487  368.376   44.174  352.517   31.204   18.971   1.1643   18.662   0.8360 0.3084373 1.433336 
1 1 1   22   25    6 o   19.413   0.5565  381.199   21.597  389.900   30.344  372.266   30.745   19.642   0.7724   19.185   0.8013 0.4570084 1.112998 
1 1 1   22   25    7 o   20.959   0.5533  444.181   23.190  450.463   32.932  438.001   32.661   21.107   0.7801   20.811   0.7847 0.2953358 1.106507 
1 1 1   22   25    8 o   10.924   0.6878  121.417   15.001  111.825   20.932  131.545   21.508   10.475   0.9991   11.372   0.9456 -0.8972616 1.375671 
1 1 1   22   25    9 o   6.6096   1.0727   46.659   14.107   31.784   19.096   64.527   20.929   5.4449   1.6278   7.7743   1.3974 -2.329378 2.145375 
1 1 1   22   25   10 f   6.9880   1.0419   45.772   15.198   16.117   19.179   95.827   24.917   4.3627   1.6317   9.6133   1.2960 -5.250669 2.083755 
1 1 1   22   25   11 o   15.546   0.6524  243.247   20.118  205.160   26.908  291.528   30.295   14.175   0.9491   16.917   0.8954 -2.741484 1.304828 
1 1 1   22   25   12 o   14.182   0.6739  203.746   19.027  183.294   25.562  229.160   28.494   13.390   0.9545   14.973   0.9515 -1.582943 1.347713 
1 1 1   22   25   13 o   6.2499   1.1450   42.762   14.403   38.102   19.410   48.471   21.486   5.8825   1.6051   6.6173   1.6334 -0.7347946 2.290063 
1 1 1   22   25   14 o   10.347   0.7947  109.644   16.162   84.345   21.815  140.430   24.064   9.0090   1.2107   11.686   1.0296 -2.676764 1.589316 
1 1 1   22   25   15 o   15.217   0.6296  236.666   19.151  229.186   26.586  244.733   27.611   14.968   0.8881   15.465   0.8927 -0.4975634 1.259213 
1 1 1   22   25   16 o   3.5502   1.0599  -0.2156   13.264 -10.1990   17.612   12.865   20.160   2.9225   1.3381   4.1779   1.6442 -1.255397 2.119870 
1 1 1   22   25   17 o   13.168   0.6790  177.749   17.806  156.421   24.371  202.169   26.078   12.312   0.9897   14.023   0.9298 -1.710582 1.357984 
1 1 1   22   25   18 o   10.718   0.9214  118.458   18.567  112.558   22.475  131.136   32.947   10.402   1.0804   11.035   1.4929 -0.6328983 1.842771 
1 1 1   22   25   19 o   9.6440   1.0036   89.478   17.840   63.810   21.486  146.446   32.009   7.5860   1.4692   11.702   1.3677 -4.115889 2.007299 
1 1 1   22   25   20 o   7.0270   1.2624   55.725   16.691   52.768   19.918   62.701   30.588   6.8495   1.4959   7.2044   2.0338 -0.3548217 2.524705 
1 1 1   22   25   21 o   9.2999   1.0919   98.483   17.584  101.120   20.896   92.085   32.549   9.8106   1.0650   8.7892   1.9065 1.021391 2.183799 
1 1 1   22   25   22 o   5.3878   1.3813   31.394   19.965   47.402   28.690   16.362   27.801   6.1840   2.0181   4.5916   1.8865 1.592439 2.762568 
1 1 1   22   25   23 o   6.0978   1.4538   46.765   21.138   39.439   29.289   54.729   30.538   5.6821   2.0335   6.5135   2.0782 -0.8314495 2.907621 
1 1 1   22   25   24 o   9.9058   1.2385  117.273   23.725   96.118   33.087  139.661   34.038   8.7545   1.9407   11.057   1.5392 -2.302681 2.476978 
1 1 1   22   25   25 f   4.6521   1.1312   4.5679   14.767 -19.1389   17.727   58.331   26.695   2.5718   1.2284   6.7324   1.8998 -4.160579 2.262374 
1 1 1   22   25   26 o   4.8407   1.3210   26.818   17.948   23.531   23.633   31.297   27.588   4.6118   1.7901   5.0695   1.9430 -0.4577556 2.641943 
1 1 1   22   25   27 o   7.1420   1.3292   66.483   19.621   48.379   26.166   89.743   29.659   5.9676   1.9258   8.3165   1.8326 -2.348884 2.658372 
1 1 1   22   25   28 o   3.0259   1.0087 -16.4315   16.388  -2.9591   20.786 -38.5635   26.641   3.2447   1.4733   2.8070   1.3781 0.4377389 2.017384 
1 1 1   22   26    0 o   6.5289   1.1206   44.101   14.720   29.189   19.261   65.040   22.824   5.2735   1.6464   7.7842   1.5206 -2.510624 2.241147 
1 1 1   22   26    1 o   14.785   0.6021  220.216   17.752  203.260   24.057  240.486   26.303   14.164   0.8492   15.406   0.8537 -1.241521 1.204123 
1 1 1   22   26    2 o   6.1014   1.0799   38.532   13.351   26.149   17.524   55.660   20.610   5.0068   1.5716   7.1961   1.4814 -2.189365 2.159735 
1 1 1   22   26    3 o   8.0487   0.9495   68.511   14.774   77.896   20.630   58.629   21.169   8.7115   1.1840   7.3859   1.4846 1.325613 1.898924 
1 1 1   22   26    4 o   16.898   0.5977  289.058   20.166  266.762   27.976  313.173   29.095   16.216   0.8626   17.580   0.8275 -1.364088 1.195340 
1 1 1   22   26    5 f   6.5266   1.1421   46.741   14.853   50.654   20.391   42.317   21.680   6.8326   1.5302   6.2206   1.6960 0.6120071 2.284245 
1 1 1   22   26    6 o   6.7148   1.0830   48.059   13.952   44.191   17.805   54.214   22.459   6.3928   1.4285   7.0368   1.6282 -0.6439490 2.166018 
1 1 1   22   26    7 o   5.0630   1.0976   27.194   12.322   21.727   17.647   32.394   17.212   4.6610   1.5843   5.4650   1.5196 -0.8040190 2.195253 
1 1 1   22   26    8 o   10.929   0.7009  122.167   15.310  128.408   21.857  116.154   21.453   11.207   0.9751   10.651   1.0071 0.5558844 1.401816 
1 1 1   22   26    9 o   21.024   0.5564  448.650   23.397  451.922   33.170  445.409   33.006   21.100   0.7860   20.947   0.7879 0.1533394 1.112892 
1 1 1   22   26   10 o   5.6123   1.1601   33.202   13.969   24.542   18.505   44.675   21.299   4.8741   1.6222   6.3505   1.6588 -1.476385 2.320181 
1 1 1   22   26   11 o   5.2327   1.1962   29.400   14.293   32.836   18.377   24.138   22.741   5.4803   1.5860   4.9851   1.7910 0.4951668 2.392331 
1 1 1   22   26   12 o   6.2497   1.0427   35.745   14.909   7.5884   19.182   78.713   23.696   3.8493   1.5726   8.6500   1.3697 -4.800743 2.085461 
1 1 1   22   26   13 o   5.8468   1.1777   36.768   14.232   30.772   18.231   46.124   22.773   5.2982   1.5920   6.3954   1.7359 -1.097263 2.355430 
1 1 1   22   26   14 o   5.7402   1.1193   37.154   13.947   49.941   19.008   22.243   20.527   6.7326   1.4542   4.7477   1.7021 1.984855 2.238679 
1 1 1   22   26   15 o   11.990   0.7010  148.568   16.787  155.130   23.533  141.770   23.954   12.272   0.9588   11.708   1.0230 0.5639410 1.402046 
1 1 1   22   26   16 o   12.666   0.6791  165.575   17.195  159.486   24.281  171.700   24.354   12.425   0.9771   12.906   0.9435 -0.4809494 1.358239 
1 1 1   22   26   17 o   15.302   0.6273  240.765   19.186  229.403   26.747  252.809   27.537   14.926   0.8960   15.678   0.8782 -0.7518568 1.254591 
1 1 1   22   26   18 o   10.864   0.8837  119.546   18.262  107.557   22.177  144.798   32.186   10.132   1.0944   11.596   1.3878 -1.464272 1.767410 
1 1 1   22   26   19 o   15.317   0.7372  232.912   21.646  203.876   26.453  291.760   37.659   14.010   0.9440   16.625   1.1326 -2.614393 1.474476 
1 1 1   22   26   20 o   10.863   0.9377  131.006   18.479  135.827   22.278  120.373   33.083   11.389   0.9781   10.337   1.6002 1.051275 1.875453 
1 1 1   22   26   21 o   11.226   1.0684  142.232   23.953  134.488   33.896  149.955   33.853   10.881   1.5576   11.571   1.4628 -0.6907015 2.136806 
1 1 1   22   26   22 o   3.8882   1.1796   4.3139   15.742   15.251   26.763  -1.4714   19.465   4.4492   1.8418   3.3271   1.4743 1.122113 2.359156 
1 1 1   22   26   23 o   13.312   0.8712  199.961   21.420  174.975   36.571  213.009   26.428   12.409   1.4736   14.214   0.9296 -1.805345 1.742315 
1 1 1   22   26   24 o   8.9166   1.0985   91.959   18.249  100.465   31.001   87.449   22.575   8.9770   1.7895   8.8562   1.2745 0.1208220 2.196970 
1 1 1   22   26   25 f   5.7712   0.9423   35.424   13.757  -0.7575   18.847   76.691   20.128   3.2417   1.4428   8.3006   1.2124 -5.058966 1.884590 
1 1 1   22   26   26 o   5.0009   1.1971   31.518   15.620   13.348   23.732   45.404   20.747   4.0616   1.7115   5.9403   1.6743 -1.878733 2.394259 
1 1 1   22   26   27 o   3.6658   1.1074   8.3111   14.539   1.7687   22.249   13.186   19.207   3.4982   1.5615   3.8335   1.5707 -0.3353398 2.214845 
1 1 1   22   27    0 o   19.606   0.5724  390.432   22.414  409.382   31.465  370.910   31.937   20.099   0.7828   19.113   0.8354 0.9852886 1.144855 
1 1 1   22   27    1 o   9.6557   0.7565   94.404   14.485   79.247   19.403  113.487   21.771   8.7833   1.1045   10.528   1.0340 -1.744823 1.512956 
1 1 1   22   27    2 o   2.6921   0.8807 -13.2355   11.427  -5.4112   14.894 -24.4307   17.815   2.8521   1.2750   2.5321   1.2153 0.3199520 1.761460 
1 1 1   22   27    3 o   4.0390   1.1245   11.149   13.303   12.967   17.593   8.7228   20.328   4.0665   1.5533   4.0116   1.6264 0.5484247E-01 2.249006 
1 1 1   22   27    4 o   14.092   0.6465  201.617   18.156  179.610   24.849  226.819   26.592   13.264   0.9367   14.920   0.8912 -1.656096 1.292935 
1 1 1   22   27    5 f   12.593   0.6932  162.909   17.368  169.493   23.702  155.275   25.523   12.886   0.9197   12.300   1.0375 0.5862713 1.386414 
1 1 1   22   27    6 o   8.0348   0.9497   71.157   14.230   81.655   18.582   56.269   22.129   8.9159   1.0421   7.1538   1.5881 1.762124 1.899419 
1 1 1   22   27    7 o   23.833   0.5629  576.821   26.813  565.463   37.150  589.172   38.739   23.593   0.7873   24.074   0.8046 -0.4811802 1.125717 
1 1 1   22   27    8 o   15.057   0.5961  231.178   17.937  222.263   25.514  239.891   25.222   14.763   0.8641   15.352   0.8215 -0.5886049 1.192284 
1 1 1   22   27    9 o   7.7669   0.8878   64.688   13.223   52.665   19.016   75.945   18.400   6.9555   1.4151   8.5784   1.0724 -1.622908 1.775598 
1 1 1   22   27   10 o   5.4902   1.0740   32.780   12.730   45.782   18.178   20.269   17.832   6.4550   1.4442   4.5253   1.5901 1.929652 2.148063 
1 1 1   22   27   11 o   4.1870   1.1100   13.981   13.376   23.956   17.613   0.3882   20.560   4.7725   1.5824   3.6015   1.5570 1.170982 2.219959 
1 1 1   22   27   12 o   9.1587   0.8424   87.123   15.339   82.648   20.410   92.931   23.251   8.9052   1.1460   9.4121   1.2351 -0.5069523 1.684868 
1 1 1   22   27   13 o   13.177   0.6709  177.979   17.635  166.568   23.908  191.599   26.119   12.720   0.9398   13.635   0.9578 -0.9147511 1.341864 
1 1 1   22   27   14 o   4.4504   0.9934   15.389   13.243   40.319   17.195 -20.9620   20.763   6.0207   1.4461   2.8801   1.3624 3.140629 1.986757 
1 1 1   22   27   15 o   3.2937   1.0080   0.1806   12.163  -0.5894   16.451   1.1091   18.065   3.1840   1.3846   3.4033   1.4654 -0.2193527 2.016088 
1 1 1   22   27   16 o   8.3059   0.9039   74.703   14.539   84.153   20.418   64.979   20.709   8.9424   1.1416   7.6693   1.4018 1.273173 1.807855 
1 1 1   22   27   17 f   4.5248   1.0820   19.174   12.536   5.9751   17.055   34.685   18.488   3.5401   1.4682   5.5094   1.5897 -1.969349 2.164016 
1 1 1   22   27   18 f   5.2396   1.1616   32.892   15.205   45.838   18.557   6.4522   26.520   6.3267   1.4910   4.1524   1.7815 2.174324 2.323107 
1 1 1   22   27   19 o   9.1477   1.0172   92.110   17.173   87.964   21.031  100.405   29.748   9.0472   1.1623   9.2482   1.6697 -0.2010078 2.034450 
1 1 1   22   27   20 o   6.2867   1.2478   43.443   15.545   33.364   18.708   65.925   27.939   5.3134   1.6163   7.2600   1.9016 -1.946577 2.495700 
1 1 1   22   27   21 o   7.5426   1.2051   66.350   17.018   77.675   29.365   60.623   20.883   7.8733   1.8890   7.2119   1.4968 0.6614351 2.410133 
1 1 1   22   27   22 o   5.8633   1.2897   39.650   16.327   60.495   27.828   28.707   20.162   6.8092   1.9461   4.9174   1.6929 1.891829 2.579356 
1 1 1   22   27   23 o   4.9699   1.2830   28.241   15.984   39.024   27.106   22.493   19.791   5.4710   1.9565   4.4687   1.6603 1.002247 2.566007 
1 1 1   22   27   24 o   5.4716   1.1228   37.728   13.218   43.362   17.851   30.890   19.668   5.9639   1.4985   4.9793   1.6726 0.9845576 2.245644 
1 1 1   22   27   25 o   3.0691   0.9704  -1.0990   12.223   2.4652   15.993  -6.1047   18.953   3.1271   1.3625   3.0110   1.3821 0.1160848 1.940769 
1 1 1   22   28    0 f   24.979   0.5645  634.539   28.173  603.287   39.928  665.526   39.758   24.355   0.8197   25.603   0.7764 -1.247564 1.129063 
1 1 1   22   28    1 o   13.907   0.6285  195.338   17.368  180.594   23.032  214.775   26.445   13.311   0.8651   14.502   0.9118 -1.190088 1.256916 
1 1 1   22   28    2 o   12.092   0.6682  148.868   16.070  143.012   21.455  156.350   24.253   11.833   0.9066   12.350   0.9819 -0.5171995 1.336393 
1 1 1   22   28    3 o   3.3407   1.0305  -2.6584   12.833  -6.8197   16.738   3.2762   19.989   2.9760   1.3394   3.7054   1.5666 -0.7294052 2.061082 
1 1 1   22   28    4 o   4.0025   1.0886   6.8246   13.377  -8.2419   18.017   25.333   19.969   3.0454   1.3783   4.9596   1.6852 -1.914166 2.177125 
1 1 1   22   28    5 o   8.8488   0.8661   81.639   15.286   81.992   20.900   81.232   22.413   8.8833   1.1764   8.8143   1.2714 0.6903839E-01 1.732146 
1 1 1   22   28    6 o   10.077   0.7733  103.159   15.371   82.396   20.380  130.555   23.410   8.9066   1.1441   11.248   1.0407 -2.340899 1.546590 
1 1 1   22   28    7 o   4.0346   1.0727   11.872   12.917   23.516   16.633  -5.8196   20.503   4.7174   1.5365   3.3517   1.4974 1.365711 2.145420 
1 1 1   22   28    8 o   4.7440   0.9519   19.384   13.195   47.926   17.163 -21.8656   20.633   6.6335   1.3398   2.8546   1.3526 3.778864 1.903814 
1 1 1   22   28    9 o   5.2512   1.0634   29.773   11.966   39.270   17.586   21.585   16.330   5.9478   1.4834   4.5547   1.5241 1.393081 2.126806 
1 1 1   22   28   10 o   8.4623   0.8384   75.635   13.545   96.728   19.835   57.202   18.542   9.6669   1.0259   7.2577   1.3263 2.409127 1.676789 
1 1 1   22   28   11 f   11.149   0.6998  132.193   15.027   94.963   21.662  166.722   20.862   9.5327   1.1362   12.764   0.8172 -3.231627 1.399574 
1 1 1   22   28   12 o   3.4924   1.0280  -2.3672   12.799 -17.2147   16.946   17.349   19.527   2.6130   1.2344   4.3719   1.6443 -1.758940 2.056047 
1 1 1   22   28   13 o   4.6504   1.1590   21.202   13.579   14.097   18.281   29.947   20.281   4.1003   1.5792   5.2006   1.6968 -1.100371 2.317924 
1 1 1   22   28   14 o   4.3809   1.1340   16.430   13.310   7.0771   17.593   28.949   20.355   3.6465   1.4998   5.1154   1.7013 -1.468905 2.268006 
1 1 1   22   28   15 o   5.3792   1.1158   33.888   13.267   41.948   17.222   22.120   20.809   6.0942   1.4365   4.6642   1.7078 1.429996 2.231560 
1 1 1   22   28   16 o   8.0697   0.8646   69.937   13.921   63.923   19.433   76.276   19.952   7.6949   1.2627   8.4445   1.1814 -0.7495313 1.729191 
1 1 1   22   28   17 o   13.031   0.6455  177.672   16.821  175.380   23.779  179.969   23.799   12.943   0.9186   13.119   0.9071 -0.1755629 1.290958 
1 1 1   22   28   18 o   3.6164   1.0024   3.3806   13.199   23.486   16.457 -32.8738   22.100   4.5715   1.5300   2.6614   1.2955 1.910082 2.004843 
1 1 1   22   28   19 o   5.4422   1.2328   31.759   14.757   21.849   18.040   51.799   25.655   4.4702   1.5964   6.4142   1.8790 -1.944047 2.465572 
1 1 1   22   28   20 o   4.8795   1.1766   28.857   14.472   36.285   17.533   12.978   25.634   5.5087   1.5344   4.2502   1.7842 1.258462 2.353288 
1 1 1   22   28   21 o   5.1771   1.2732   33.605   15.860   28.508   28.580   35.872   19.064   4.9641   1.9563   5.3902   1.6299 -0.4261642 2.546319 
1 1 1   22   28   22 o   5.8152   1.3087   44.167   16.621   44.482   29.352   44.019   20.166   5.7093   2.0365   5.9210   1.6443 -0.2117066 2.617491 
1 1 1   22   28   23 o   4.7666   1.2455   28.694   15.965   17.839   28.374   33.723   19.313   4.3938   1.8625   5.1393   1.6541 -0.7455001 2.490960 
1 1 1   22   29    0 o   4.6020   1.1374   19.730   13.702   31.472   19.011   7.0383   19.765   5.3537   1.6296   3.8503   1.5873 1.503349 2.274897 
1 1 1   22   29    1 o   21.086   0.5573  451.560   23.463  423.987   32.088  483.239   34.395   20.397   0.7866   21.774   0.7898 -1.376999 1.114664 
1 1 1   22   29    2 o   10.237   0.7511  106.327   15.132   97.054   19.429  120.624   24.125   9.7007   1.0014   10.774   1.1196 -1.073126 1.502113 
1 1 1   22   29    3 o   9.6986   0.7760   98.955   14.806  107.935   19.891   87.799   22.171   10.237   0.9715   9.1600   1.2102 1.077246 1.551911 
1 1 1   22   29    4 o   10.007   0.7772  104.258   15.511  108.727   21.486   99.395   22.415   10.248   1.0483   9.7656   1.1476 0.4825974 1.554329 
1 1 1   22   29    5 o   12.510   0.6886  164.185   16.875  194.060   23.335  131.434   24.432   13.770   0.8473   11.250   1.0858 2.519999 1.377254 
1 1 1   22   29    6 o   13.516   0.6363  187.845   17.133  190.546   23.328  184.681   25.245   13.638   0.8552   13.393   0.9425 0.2456808 1.272682 
1 1 1   22   29    7 o   3.4498   1.0336   0.6591   12.344  -6.0363   15.988   10.544   19.425   2.9105   1.3095   3.9892   1.5995 -1.078697 2.067196 
1 1 1   22   29    8 o   5.3632   1.1508   30.902   13.300   25.046   17.189   39.636   20.993   4.8182   1.5615   5.9083   1.6909 -1.090134 2.301600 
1 1 1   22   29    9 o   17.810   0.5823  324.767   20.729  309.953   28.762  340.779   29.902   17.386   0.8272   18.234   0.8200 -0.8479824 1.164698 
1 1 1   22   29   10 o   19.495   0.5521  388.556   21.511  406.619   31.081  371.951   29.801   19.930   0.7797   19.061   0.7817 0.8696651 1.104134 
1 1 1   22   29   11 o   6.7506   0.9228   48.971   12.104   70.296   18.137   31.847   16.253   8.1806   1.1086   5.3206   1.4757 2.859911 1.845697 
1 1 1   22   29   12 o   8.4356   0.7933   74.697   13.313   86.031   19.494   64.789   18.225   9.0497   1.0770   7.8215   1.1651 1.228222 1.586634 
1 1 1   22   29   13 o   14.400   0.6186  214.745   17.807  211.232   24.728  218.530   25.663   14.283   0.8657   14.517   0.8839 -0.2340183 1.237213 
1 1 1   22   29   14 o   8.6770   0.8510   81.152   14.691   82.058   19.889   80.064   21.793   8.7647   1.1346   8.5893   1.2686 0.1754093 1.701963 
1 1 1   22   29   15 o   11.355   0.7175  135.776   16.238  121.299   22.190  152.469   23.827   10.692   1.0377   12.018   0.9913 -1.325546 1.435073 
1 1 1   22   29   16 o   10.890   0.7228  125.583   15.706  114.354   21.754  137.809   22.699   10.366   1.0493   11.415   0.9943 -1.048696 1.445551 
1 1 1   22   29   17 o   13.252   0.7491  187.765   19.120  188.140   24.095  187.126   31.421   13.388   0.8998   13.115   1.1979 0.2733202 1.498234 
1 1 1   22   29   18 o   6.9509   1.1137   54.426   14.957   40.202   18.884   78.369   24.500   5.7677   1.5871   8.1341   1.5628 -2.366337 2.227386 
1 1 1   22   29   19 o   3.1399   1.0066  -3.9734   12.979  -4.2000   15.966  -3.5319   22.286   2.8826   1.3017   3.3972   1.5357 -0.5146332 2.013155 
1 1 1   22   29   20 o   6.8364   1.1084   58.644   14.754   64.141   18.437   48.855   24.604   7.5862   1.2152   6.0867   1.8541 1.499548 2.216835 
1 1 1   22   29   21 o   5.0251   1.2854   31.900   16.051   33.411   28.008   31.161   19.587   5.0815   1.9554   4.9686   1.6692 0.1128855 2.570896 
1 1 1   22   29   22 o   6.3499   1.0895   59.792   16.405   13.050   29.381   80.966   19.775   4.2148   1.8413   8.4850   1.1653 -4.270236 2.179006 
1 1 1   22   30    0 o   9.9317   0.7831  102.770   15.537  102.469   21.469  103.100   22.515   9.9258   1.0815   9.9377   1.1328 -0.1192760E-01 1.566124 
1 1 1   22   30    1 o   8.1056   0.8662   66.737   13.765   57.368   17.481   82.025   22.331   7.3969   1.1817   8.8144   1.2667 -1.417528 1.732335 
1 1 1   22   30    2 o   7.1114   1.0051   54.892   13.483   52.008   17.116   59.609   21.888   6.9193   1.2841   7.3035   1.5466 -0.3842049 2.010170 
1 1 1   22   30    3 o   8.3962   0.9185   72.728   14.511   49.466   18.794  107.072   22.835   6.6743   1.4494   10.118   1.1284 -3.443880 1.836906 
1 1 1   22   30    4 o   6.2790   1.0842   44.103   13.503   39.223   18.457   49.724   19.807   5.9002   1.5456   6.6578   1.5208 -0.7576199 2.168379 
1 1 1   22   30    5 o   9.5658   0.7957   95.745   15.045   77.756   20.725  115.786   21.876   8.5840   1.2072   10.548   1.0370 -1.963556 1.591463 
1 1 1   22   30    6 o   4.0957   1.0745   13.680   12.666   24.828   16.976  -0.3151   19.022   4.7785   1.5520   3.4128   1.4865 1.365740 2.149040 
1 1 1   22   30    7 o   5.0462   1.1122   26.076   12.869   14.867   16.888   41.597   19.873   4.0644   1.5290   6.0279   1.6156 -1.963453 2.224408 
1 1 1   22   30    8 o   15.982   0.5883  262.730   18.796  257.088   26.113  268.796   27.077   15.807   0.8260   16.156   0.8380 -0.3493032 1.176650 
1 1 1   22   30    9 o   4.1987   1.0181   15.164   12.282   31.841   16.189  -7.4537   18.853   5.3006   1.4737   3.0969   1.4050 2.203674 2.036153 
1 1 1   22   30   10 o   5.3095   1.1158   32.755   12.809   36.527   16.877   27.630   19.672   5.6500   1.4770   4.9690   1.6728 0.6810279 2.231523 
1 1 1   22   30   11 o   3.6828   1.0158   11.057   10.729   12.362   16.255   10.049   14.283   3.8171   1.4838   3.5485   1.3877 0.2685795 2.031569 
1 1 1   22   30   12 o   5.2791   1.0138   30.857   11.281   44.743   17.177   20.326   14.959   6.2475   1.4084   4.3107   1.4586 1.936828 2.027602 
1 1 1   22   30   13 o   3.5598   0.9504   7.0086   10.979 -13.6993   16.846   22.299   14.476   2.6646   1.2500   4.4549   1.4319 -1.790331 1.900721 
1 1 1   22   30   14 o   14.544   0.6171  221.286   17.919  206.334   25.273  236.400   25.411   14.028   0.9008   15.059   0.8437 -1.030080 1.234216 
1 1 1   22   30   15 o   7.6911   0.9449   67.169   14.016   77.524   19.553   56.223   20.102   8.4552   1.1563   6.9270   1.4949 1.528265 1.889879 
1 1 1   22   30   16 o   6.5000   1.0735   49.881   13.692   43.197   18.440   58.092   20.440   5.9982   1.5318   7.0018   1.5044 -1.003587 2.146997 
1 1 1   22   30   17 o   4.6866   1.1979   26.141   14.218   29.495   16.763   17.543   26.839   4.9445   1.5347   4.4287   1.8398 0.5157590 2.395814 
1 1 1   22   30   18 o   3.2581   1.0164   0.0087   13.228   7.5061   16.493 -13.5062   22.144   3.4528   1.4389   3.0635   1.4358 0.3892906 2.032772 
1 1 1   22   30   19 o   8.5524   0.9916   84.522   15.903   80.630   19.852   91.494   26.571   8.4993   1.1679   8.6055   1.6028 -0.1062326 1.983166 
1 1 1   22   30   20 o   5.3832   1.2157   29.015   14.584   67.431   27.346   13.747   17.240   6.9820   1.9053   3.7843   1.5105 3.197633 2.431399 
1 1 1   22   31    0 f   9.0112   0.8086   85.622   14.555   89.162   20.418   81.964   20.753   9.2148   1.1079   8.8076   1.1781 0.4071827 1.617205 
1 1 1   22   31    1 o   12.608   0.6368  163.867   16.020  158.391   21.787  170.310   23.636   12.389   0.8793   12.827   0.9213 -0.4382200 1.273611 
1 1 1   22   31    2 o   4.6619   1.1138   21.790   12.094   16.447   15.246   30.858   19.862   4.0877   1.4667   5.2360   1.6766 -1.148328 2.227597 
1 1 1   22   31    3 o   3.2743   0.9713   1.1371   11.678   11.950   14.602 -18.0529   19.452   3.7312   1.4175   2.8175   1.3284 0.9136968 1.942683 
1 1 1   22   31    4 o   6.3920   1.1190   46.915   14.123   46.540   18.630   47.422   21.654   6.4038   1.4837   6.3802   1.6755 0.2357674E-01 2.237978 
1 1 1   22   31    5 o   4.4260   1.1144   19.940   12.702   26.004   17.496   13.181   18.471   4.8339   1.5759   4.0181   1.5762 0.8158140 2.228851 
1 1 1   22   31    6 o   4.0405   1.0623   11.792   12.533  -2.4859   17.286   27.612   18.196   3.1378   1.3899   4.9432   1.6069 -1.805416 2.124605 
1 1 1   22   31    7 o   6.9206   0.9575   53.725   12.892   57.528   17.425   49.127   19.163   7.3163   1.1908   6.5249   1.4998 0.7914090 1.915098 
1 1 1   22   31    8 o   3.7732   1.0525   11.529   11.729   13.476   15.791   9.1325   17.520   3.8528   1.4716   3.6936   1.5052 0.1592174 2.105095 
1 1 1   22   31    9 o   8.1074   0.8810   71.898   13.766   58.013   18.834   87.826   20.172   7.1580   1.3654   9.0568   1.1136 -1.898884 1.761944 
1 1 1   22   31   10 o   8.6093   0.8857   82.555   14.107   53.547   19.465  114.651   20.475   6.7996   1.4739   10.419   0.9826 -3.619376 1.771357 
1 1 1   22   31   11 o   3.6492   1.0432   7.5274   12.060  -0.5051   16.138   17.687   18.149   3.0918   1.3573   4.2066   1.5846 -1.114808 2.086396 
1 1 1   22   31   12 o   2.5943   0.8352  -6.8157   9.7374 -14.6990   14.834  -0.8477   12.907   2.4201   1.1468   2.7684   1.2146 -0.3482189 1.670417 
1 1 1   22   31   13 o   2.6345   0.8533  -6.9575   10.157 -12.8515   15.966  -2.9502   13.165   2.5855   1.2142   2.6835   1.1993 -0.9799027E-01 1.706613 
1 1 1   22   31   14 o   7.7263   0.8349   66.948   12.379   61.189   18.634   71.496   16.561   7.2962   1.3258   8.1565   1.0152 -0.8602428 1.669830 
1 1 1   22   31   15 o   6.0822   1.0556   45.145   13.085   31.976   18.564   58.151   18.448   5.0950   1.6198   7.0694   1.3541 -1.974370 2.111195 
1 1 1   22   31   16 o   3.1886   0.9719   1.5687   11.747   10.062   15.815  -8.8837   17.544   3.5463   1.4357   2.8309   1.3103 0.7154624 1.943725 
1 1 1   22   31   17 o   9.2198   1.0538  102.631   16.957  104.113   20.300   99.210   30.845   9.7511   1.0409   8.6886   1.8327 1.062532 2.107668 
1 1 1   22   31   18 o   12.176   0.8152  149.217   18.705  116.526   22.342  225.825   34.202   10.249   1.0900   14.104   1.2125 -3.854741 1.630378 
1 1 1   22   32    0 o   7.1054   1.0978   62.335   15.115   74.273   19.039   41.981   24.860   8.3329   1.1424   5.8780   1.8751 2.454935 2.195663 
1 1 1   22   32    1 o   6.8606   1.0191   53.867   13.537   55.562   19.010   52.124   19.281   6.9915   1.4082   6.7297   1.4734 0.2618213 2.038123 
1 1 1   22   32    2 o   4.5487   1.0882   23.195   11.887   26.749   15.233   17.661   19.010   4.8349   1.4558   4.2626   1.6179 0.5722275 2.176457 
1 1 1   22   32    3 o   5.1316   1.0996   28.292   12.272   19.321   15.571   43.001   19.939   4.2484   1.4863   6.0147   1.6209 -1.766235 2.199166 
1 1 1   22   32    4 o   6.6953   1.0686   52.382   13.873   53.757   18.367   50.555   21.168   6.8727   1.3841   6.5179   1.6285 0.3548412 2.137238 
1 1 1   22   32    5 o   6.5298   1.0524   49.459   13.558   38.244   18.734   61.796   19.648   5.6813   1.5874   7.3783   1.3823 -1.697000 2.104887 
1 1 1   22   32    6 o   16.614   0.5760  286.733   19.138  292.698   27.276  280.948   26.859   16.786   0.8125   16.443   0.8168 0.3436432 1.152029 
1 1 1   22   32    7 o   6.0937   1.0408   43.226   12.541   39.978   17.274   46.845   18.235   5.8450   1.4770   6.3424   1.4668 -0.4974160 2.081621 
1 1 1   22   32    8 o   11.388   0.6640  136.705   15.120  132.765   21.075  140.883   21.703   11.219   0.9393   11.557   0.9389 -0.3381233 1.328091 
1 1 1   22   32    9 o   3.6706   0.9532  -1.3404   11.724 -26.5056   15.549   31.826   17.850   2.1781   1.0659   5.1630   1.5805 -2.984914 1.906395 
1 1 1   22   32   10 o   3.7174   1.0383   11.575   11.394   8.5184   15.364   15.311   16.986   3.4680   1.4110   3.9668   1.5236 -0.4988334 2.076649 
1 1 1   22   32   11 o   5.9957   1.0301   42.365   12.473   30.151   16.943   56.818   18.431   4.9990   1.5414   6.9924   1.3669 -1.993420 2.060196 
1 1 1   22   32   12 f   4.4295   1.0741   22.311   12.163   31.691   16.574   11.363   17.906   5.1108   1.5139   3.7483   1.5240 1.362524 2.148149 
1 1 1   22   32   13 o   3.5475   0.9119   9.5108   10.031  -9.4578   15.355   23.634   13.250   2.6143   1.2155   4.4807   1.3597 -1.866410 1.823732 
1 1 1   22   32   14 o   6.5768   0.9171   50.059   11.570   55.375   17.550   45.972   15.388   6.8696   1.3254   6.2840   1.2681 0.5855360 1.834297 
1 1 1   22   32   15 o   3.6490   0.9186   9.8436   10.684 -14.5039   16.457   27.582   14.047   2.5338   1.2027   4.7642   1.3889 -2.230361 1.837260 
1 1 1   22   33    0 o   14.330   0.6136  215.036   17.552  201.527   24.921  228.333   24.724   13.860   0.8990   14.800   0.8353 -0.9404554 1.227150 
1 1 1   22   33    1 o   10.482   0.7099  116.577   14.836  128.775   21.309  105.101   20.668   11.036   0.9654   9.9268   1.0410 1.109619 1.419749 
1 1 1   22   33    2 o   7.6308   0.8379   62.927   12.704   59.905   16.876   66.880   19.297   7.4471   1.1331   7.8145   1.2347 -0.3674355 1.675829 
1 1 1   22   33    3 o   8.0787   0.8129   70.592   13.081   68.764   17.643   72.824   19.495   7.9870   1.1045   8.1703   1.1930 -0.1832814 1.625765 
1 1 1   22   33    4 o   6.0519   1.0092   44.420   12.972   61.736   17.533   23.482   19.280   7.5286   1.1644   4.5751   1.6486 2.953532 2.018335 
1 1 1   22   33    5 o   3.8802   1.0626   12.519   12.537   22.615   16.929   0.2547   18.658   4.4610   1.5503   3.2994   1.4536 1.161606 2.125189 
1 1 1   22   33    6 o   7.6580   0.9445   67.487   13.799   48.873   19.305   86.931   19.730   6.3717   1.5335   8.9443   1.1030 -2.572570 1.888917 
1 1 1   22   33    7 o   8.4579   0.7798   77.924   13.178   73.342   18.421   82.727   18.859   8.1895   1.1247   8.7264   1.0806 -0.5369310 1.559669 
1 1 1   22   33    8 o   10.929   0.6700  127.561   14.637  122.423   20.536  132.866   20.867   10.696   0.9600   11.162   0.9347 -0.4658518 1.339900 
1 1 1   22   33    9 o   9.9207   0.7302  107.395   14.131   81.048   19.746  135.054   20.232   8.5693   1.1521   11.272   0.8974 -2.702766 1.460402 
1 1 1   22   33   10 o   3.5595   1.0183   10.209   11.257   8.3630   15.739   12.142   16.107   3.4393   1.4170   3.6797   1.4628 -0.2403772 2.036588 
1 1 1   22   33   11 o   5.8094   1.0080   41.890   12.137   56.351   16.916   26.545   17.425   6.9722   1.2594   4.6466   1.5743 2.325600 2.016052 
1 1 1   22   33   12 o   3.9963   1.0443   16.884   11.591   25.825   16.226   7.5679   16.563   4.5792   1.5189   3.4133   1.4336 1.165920 2.088573 
1 1 1   22   34    0 o   6.8772   0.9741   52.672   12.597   67.665   20.985   44.226   15.751   7.5817   1.4365   6.1728   1.3161 1.408912 1.948211 
1 1 1   22   34    1 o   11.377   0.7300  142.940   16.150  118.690   24.259  162.241   21.642   10.370   1.1697   12.384   0.8738 -2.013981 1.460006 
1 1 1   22   34    2 o   3.0168   0.9599  -6.8769   12.304   6.5524   18.885 -16.7797   16.217   3.5604   1.5148   2.4732   1.1796 1.087246 1.919880 
1 1 1   22   34    3 o   3.6668   1.0648   9.9514   12.672   3.7509   19.665   14.354   16.570   3.4804   1.5137   3.8532   1.4980 -0.3727908 2.129617 
1 1 1   22   34    4 o   9.1316   0.8206   91.936   14.843   94.827   22.705   89.778   19.616   9.1990   1.2341   9.0643   1.0820 0.1347504 1.641290 
1 1 1   22   34    5 o   2.8922   0.9288  -4.6735   11.692  -3.4554   16.061  -6.0469   17.054   2.8996   1.3078   2.8847   1.3193 0.1484966E-01 1.857694 
1 1 1   22   34    6 o   4.9452   1.1198   30.245   12.612   25.420   17.437   35.539   18.263   4.5778   1.5744   5.3126   1.5928 -0.7347693 2.239583 
1 1 1   22   34    7 o   3.9958   1.0601   17.209   11.706   22.431   16.104   11.359   17.047   4.3385   1.5119   3.6531   1.4863 0.6853602 2.120114 
1 1 1   22   34    8 o   4.0438   1.0491   18.282   11.158   14.717   15.344   22.282   16.255   3.7719   1.4483   4.3157   1.5181 -0.5438626 2.098126 
1 1 1   22   35    0 o   3.4945   1.0163   8.7318   10.960   14.033   18.591   5.9081   13.568   3.8608   1.5588   3.1281   1.3045 0.7326670 2.032662 
1 1 1   22   35    1 o   3.0002   0.9425  -0.6365   10.734   4.2950   18.393  -3.1840   13.219   3.3698   1.4647   2.6306   1.1865 0.7391784 1.884992 
1 1 1   22   35    2 o   4.8444   1.1467   29.010   13.007   36.326   20.055   23.697   17.089   5.2706   1.6844   4.4182   1.5563 0.8524051 2.293308 
1 1 1   23    0    0 o   33.891   0.8022  1155.01   54.212  1137.86   75.311  1173.46   78.101   33.632   1.1225   34.151   1.1464 -0.000000 0.000000 
1 1 1   23    0    1 o   18.093   0.7770  330.332   27.816  307.696   37.867  356.861   40.994   17.416   1.0971   18.770   1.1006 -0.000000 0.000000 
1 1 1   23    0    2 o   35.075   0.8284  1245.19   57.610  1368.00   80.276  1114.77   82.726   36.890   1.0902   33.261   1.2476 -0.000000 0.000000 
1 1 1   23    0    3 f   6.0255   1.5961   48.698   18.136   40.560   24.457   58.640   27.031   5.3244   2.2622   6.7266   2.2521 -0.000000 0.000000 
1 1 1   23    0    4 o   6.9378   1.5409   60.703   18.711   58.940   25.269   62.843   27.841   6.8537   2.1078   7.0219   2.2483 -0.000000 0.000000 
1 1 1   23    0    5 f   18.532   0.8025  347.046   29.383  309.989   40.304  389.084   42.927   17.461   1.1660   19.602   1.1029 -0.000000 0.000000 
1 1 1   23    0    6 o   2.7101   1.2405  -2.9560   16.426   7.2190   22.135 -15.4285   24.507   3.0349   1.8697   2.3853   1.6309 -0.000000 0.000000 
1 1 1   23    0    7 o   12.274   0.9645  156.240   22.530  127.780   30.743  189.254   33.111   10.988   1.4733   13.559   1.2451 -0.000000 0.000000 
1 1 1   23    0    8 o   3.1421   1.3714   7.3756   16.842   5.1241   22.722   10.121   25.090   2.9684   1.8576   3.3158   2.0180 -0.000000 0.000000 
1 1 1   23    0    9 o   23.237   0.7792  545.040   35.991  532.438   49.609  559.044   52.296   22.955   1.0861   23.519   1.1176 -0.000000 0.000000 
1 1 1   23    0   10 o   19.339   0.7934  378.186   30.403  356.408   41.680  402.951   44.446   18.740   1.1212   19.938   1.1228 -0.000000 0.000000 
1 1 1   23    0   11 o   6.2015   1.4677   52.907   18.645   74.519   25.354   27.458   27.513   8.0668   1.7989   4.3362   2.3196 -0.000000 0.000000 
1 1 1   23    0   12 o   12.951   0.9272  174.183   23.310  179.668   31.943  167.935   34.092   13.202   1.2346   12.701   1.3838 -0.000000 0.000000 
1 1 1   23    0   13 o   12.531   0.9208  162.165   22.414  154.776   30.112  171.347   33.565   12.216   1.2635   12.846   1.3399 -0.000000 0.000000 
1 1 1   23    0   14 o   17.933   0.8176  327.268   29.025  327.228   40.320  327.311   41.818   17.937   1.1343   17.928   1.1779 -0.000000 0.000000 
1 1 1   23    0   15 o   18.850   0.7982  359.875   29.793  334.885   40.899  388.126   43.486   18.146   1.1372   19.555   1.1203 -0.000000 0.000000 
1 1 1   23    0   16 o   3.1064   1.2889  -4.3047   16.889   27.690   23.530 -38.2988   24.255   4.3045   2.1857   1.9083   1.3667 -0.000000 0.000000 
1 1 1   23    0   17 f   10.119   1.1514  110.929   21.464  105.500   29.919  116.687   30.810   9.8286   1.6657   10.409   1.5902 -0.000000 0.000000 
1 1 1   23    0   18 o   20.749   0.8037  436.970   33.116  428.408   46.320  445.921   47.364   20.539   1.1355   20.958   1.1377 -0.000000 0.000000 
1 1 1   23    0   19 o   17.393   0.8396  308.728   28.884  297.353   40.381  320.647   41.333   17.058   1.1972   17.729   1.1776 -0.000000 0.000000 
1 1 1   23    0   20 o   7.7118   1.5495   72.840   20.857   59.505   28.153   89.064   31.051   6.6867   2.3290   8.7369   2.0445 -0.000000 0.000000 
1 1 1   23    0   21 o   21.080   0.8150  451.401   34.026  408.707   47.464  496.539   48.803   20.033   1.1943   22.126   1.1092 -0.000000 0.000000 
1 1 1   23    0   22 o   3.6580   2.0773   18.126   23.584   18.126   23.584   0.0000   0.0000   3.6580   2.0773   3.6580   2.0773 -0.000000 0.000000 
1 1 1   23    0   23 o   15.906   1.2245  259.637   38.423  259.637   38.423   0.0000   0.0000   15.906   1.2245   15.906   1.2245 -0.000000 0.000000 
1 1 1   23    0   24 o   5.0361   2.3863   38.375   27.292   38.375   27.292   0.0000   0.0000   5.0361   2.3863   5.0361   2.3863 -0.000000 0.000000 
1 1 1   23    0   25 o   7.4749   2.0701   68.460   26.768   68.460   26.768   0.0000   0.0000   7.4749   2.0701   7.4749   2.0701 -0.000000 0.000000 
1 1 1   23    0   26 o   2.8867   1.8771  -1.0378   26.063   0.0000   0.0000  -1.0378   26.063   2.8867   1.8771   2.8867   1.8771 -0.000000 0.000000 
1 1 1   23    0   27 o   4.4097   2.3406   29.464   27.815   0.0000   0.0000   29.464   27.815   4.4097   2.3406   4.4097   2.3406 -0.000000 0.000000 
1 1 1   23    0   28 o   14.681   1.3119  223.726   37.811   0.0000   0.0000  223.726   37.811   14.681   1.3119   14.681   1.3119 -0.000000 0.000000 
1 1 1   23    0   29 o   3.4548   2.0981   12.474   26.992   0.0000   0.0000   12.474   26.992   3.4548   2.0981   3.4548   2.0981 -0.000000 0.000000 
1 1 1   23    0   30 o   3.5594   1.4415   14.650   17.832   28.164   23.767  -2.7560   26.972   4.2630   2.1895   2.8559   1.8755 -0.000000 0.000000 
1 1 1   23    0   31 o   2.5471   1.2135  -9.4083   17.798  -8.8053   24.835 -10.0450   25.519   2.5445   1.7115   2.5497   1.7209 -0.000000 0.000000 
1 1 1   23    0   32 o   9.2352   1.3337   98.941   21.530  101.114   28.732   96.158   32.515   9.4998   1.6653   8.9706   2.0837 -0.000000 0.000000 
1 1 1   23    0   33 o   5.0415   1.6597   39.269   19.351   28.383   26.896   50.950   27.862   4.2408   2.2855   5.8421   2.4073 -0.000000 0.000000 
1 1 1   23    0   34 o   21.392   0.8226  474.166   34.745  530.059   49.145  418.309   49.129   22.709   1.0877   20.074   1.2344 -0.000000 0.000000 
1 1 1   23    0   35 o   3.3332   1.3923   9.2330   18.003   28.128   24.523 -12.8522   26.512   4.1688   2.2018   2.4976   1.7047 -0.000000 0.000000 
1 1 1   23    0   36 o   3.5524   1.3953   13.027   17.061   35.719   24.361  -8.8166   23.901   4.6672   2.2497   2.4377   1.6511 -0.000000 0.000000 
1 1 1   23    0   37 o   10.284   1.1443  120.801   21.265  102.231   30.112  139.276   30.035   9.2948   1.8191   11.273   1.3887 -0.000000 0.000000 
1 1 1   23    0   38 o   6.9022   1.5021   66.719   19.668   42.380   27.088   93.854   28.602   4.9832   2.3756   8.8212   1.8390 -0.000000 0.000000 
1 1 1   23    0   39 o   2.5068   1.2111  -8.6329   17.926  -8.7296   22.097  -8.4467   30.655   2.2893   1.5609   2.7243   1.8521 -0.000000 0.000000 
1 1 1   23    0   40 o   3.3324   1.4203   16.140   18.224   25.318   23.347   1.8279   29.155   3.7676   2.0948   2.8972   1.9184 -0.000000 0.000000 
1 1 1   23    1    0 o   27.570   0.5354  761.940   29.524  758.723   41.625  765.197   41.881   27.511   0.7565   27.628   0.7579 -0.1169853 1.070871 
1 1 1   23    1    1 o   19.881   0.5355  396.776   21.250  426.139   30.061  367.445   30.044   20.619   0.7290   19.143   0.7847 1.476084 1.071051 
1 1 1   23    1    2 o   10.417   0.6863  109.152   14.245  120.800   20.250   97.742   20.042   10.970   0.9230   9.8637   1.0160 1.106326 1.372623 
1 1 1   23    1    3 o   22.900   0.5398  526.183   24.696  498.759   34.918  553.631   34.933   22.301   0.7829   23.499   0.7433 -1.198046 1.079526 
1 1 1   23    1    4 o   15.720   0.5719  247.805   17.958  265.656   25.712  230.804   25.093   16.274   0.7900   15.167   0.8272 1.107278 1.143849 
1 1 1   23    1    5 o   8.7686   0.7944   77.742   13.833   67.106   19.551   88.404   19.575   8.1614   1.1978   9.3758   1.0439 -1.214374 1.588842 
1 1 1   23    1    6 o   23.515   0.5436  554.727   25.564  564.442   36.298  545.165   36.010   23.720   0.7651   23.310   0.7724 0.4092617 1.087218 
1 1 1   23    1    7 o   4.8592   1.0551   23.010   12.079   35.150   16.653   9.5350   17.546   5.7818   1.4443   3.9365   1.5384 1.845282 2.110165 
1 1 1   23    1    8 o   15.495   0.5842  241.204   18.090  230.495   25.575  251.926   25.591   15.149   0.8441   15.841   0.8078 -0.6915035 1.168330 
1 1 1   23    1    9 o   18.280   0.5602  335.543   20.476  325.657   28.890  345.521   29.025   18.009   0.8021   18.552   0.7823 -0.5429840 1.120406 
1 1 1   23    1   10 o   10.274   0.7128  106.397   14.621  113.937   20.704   98.897   20.649   10.640   0.9729   9.9087   1.0420 0.7316961 1.425580 
1 1 1   23    1   11 o   12.217   0.6426  150.789   15.620  165.502   21.839  135.382   22.348   12.834   0.8508   11.600   0.9633 1.234293 1.285271 
1 1 1   23    1   12 o   16.705   0.5748  280.377   19.191  268.166   27.101  292.658   27.178   16.338   0.8294   17.071   0.7960 -0.7328682 1.149558 
1 1 1   23    1   13 o   10.326   0.7155  107.454   14.760  113.750   20.949  101.247   20.800   10.628   0.9856   10.023   1.0376 0.6048965 1.431049 
1 1 1   23    1   14 o   7.6374   0.9260   59.946   13.832   64.543   19.901   55.649   19.240   7.9841   1.2463   7.2907   1.3698 0.6933818 1.851907 
1 1 1   23    1   15 o   25.729   0.5542  665.334   28.518  673.218   40.516  657.593   40.147   25.880   0.7828   25.577   0.7848 0.3024521 1.108447 
1 1 1   23    1   16 o   34.806   0.5926  1218.06   41.254  1231.26   58.454  1204.96   58.231   34.995   0.8352   34.618   0.8411 0.3771820 1.185283 
1 1 1   23    1   17 o   16.962   0.5883  289.398   19.957  286.848   28.023  292.022   28.427   16.886   0.8298   17.037   0.8343 -0.1510620 1.176646 
1 1 1   23    1   18 o   35.483   0.5984  1268.02   42.465  1259.91   59.790  1276.29   60.323   35.368   0.8453   35.597   0.8473 -0.2285614 1.196822 
1 1 1   23    1   19 o   8.2168   0.8624   68.599   14.157   72.223   20.014   64.971   20.028   8.4375   1.1860   7.9961   1.2523 0.4413857 1.724825 
1 1 1   23    1   20 o   5.9583   1.0925   37.370   13.469   25.567   18.709   50.068   19.405   5.0433   1.6285   6.8734   1.4568 -1.830125 2.185048 
1 1 1   23    1   21 o   3.8469   1.0410   3.2246   12.829 -15.7690   17.864   23.454   18.436   2.8133   1.3090   4.8805   1.6190 -2.067118 2.081953 
1 1 1   23    1   22 o   13.289   0.9151  180.020   24.294  190.340   34.498  169.866   34.218   13.673   1.2616   12.904   1.3258 0.7683201 1.830147 
1 1 1   23    1   23 o   23.754   0.7948  572.711   37.756  580.430   53.299  564.936   53.492   23.918   1.1142   23.590   1.1338 0.3274307 1.589638 
1 1 1   23    1   24 o   17.287   0.8407  305.435   28.875  345.952   40.911  265.219   40.760   18.454   1.1085   16.120   1.2642 2.333908 1.681367 
1 1 1   23    1   25 o   8.4469   1.2642   76.920   20.694   80.975   29.451   72.966   29.084   8.6797   1.7568   8.2141   1.8184 0.4656954 2.528432 
1 1 1   23    1   26 o   4.4074   1.2842   4.5737   19.253   19.683   26.079 -13.5251   28.542   4.9821   1.8940   3.8328   1.7347 1.149328 2.568388 
1 1 1   23    1   27 o   11.297   1.0596  133.081   23.654  155.886   33.452  110.274   33.453   12.307   1.3591   10.288   1.6259 2.018749 2.119105 
1 1 1   23    1   28 o   10.491   1.0938  114.807   22.868  103.835   32.270  125.875   32.411   9.9662   1.6190   11.015   1.4712 -1.048609 2.187596 
1 1 1   23    1   29 o   12.607   0.9827  165.093   24.704  179.512   34.980  150.745   34.894   13.177   1.3273   12.037   1.4494 1.139746 1.965326 
1 1 1   23    1   30 o   6.5362   1.1088   46.950   14.337   51.131   19.926   42.463   20.645   6.8569   1.4952   6.2155   1.6378 0.6413970 2.217620 
1 1 1   23    1   31 o   5.9639   1.1210   38.986   13.636   44.101   19.752   34.328   18.849   6.3277   1.5686   5.6001   1.6020 0.7275710 2.242099 
1 1 1   23    1   32 o   7.6649   0.9620   62.884   14.382   56.802   20.321   68.989   20.359   7.2061   1.4600   8.1237   1.2531 -0.9175858 1.923996 
1 1 1   23    1   33 o   4.0276   1.1160   11.912   13.116   14.655   18.818   9.3217   18.290   4.1977   1.6057   3.8575   1.5502 0.3401525 2.231904 
1 1 1   23    1   34 o   5.3496   1.1413   31.716   13.357   37.758   19.113   25.948   18.675   5.7861   1.5986   4.9130   1.6294 0.8730769 2.282662 
1 1 1   23    1   35 o   4.4278   1.0606   17.604   12.716   34.507   17.689  -0.4735   18.292   5.5176   1.5428   3.3380   1.4557 2.179590 2.121116 
1 1 1   23    1   36 o   3.8780   1.0750   12.333   12.146   12.450   17.148   12.216   17.206   3.8834   1.5200   3.8726   1.5206 0.1081753E-01 2.149998 
1 1 1   23    1   37 o   8.1347   0.8487   71.697   13.802   72.174   19.312   71.199   19.734   8.1720   1.1816   8.0974   1.2185 0.7456017E-01 1.697340 
1 1 1   23    1   38 o   3.5585   0.9538   0.1440   11.943 -27.4699   16.977   27.201   16.805   2.2993   1.1228   4.8176   1.5422 -2.518350 1.907615 
1 1 1   23    1   39 o   5.1033   1.0580   28.800   13.818   54.849   19.607   3.0979   19.476   6.7610   1.4902   3.4456   1.5023 3.315334 2.116050 
1 1 1   23    1   40 o   3.8687   1.0964   13.686   13.119   19.956   18.562   7.4280   18.544   4.2077   1.5983   3.5297   1.5013 0.6780484 2.192859 
1 1 1   23    2    0 o   26.205   0.5318  688.527   27.865  700.106   39.224  676.729   39.594   26.428   0.7421   25.982   0.7620 0.4466400 1.063615 
1 1 1   23    2    1 o   17.132   0.5478  294.466   18.755  305.279   26.410  283.466   26.638   17.450   0.7567   16.813   0.7922 0.6370239 1.095523 
1 1 1   23    2    2 o   7.7787   0.8565   62.684   12.791   51.523   18.433   73.049   17.763   7.0315   1.3599   8.5258   1.0417 -1.494377 1.713055 
1 1 1   23    2    3 o   11.169   0.6667  125.642   14.819  140.301   20.996  111.090   20.919   11.823   0.8879   10.515   0.9947 1.307488 1.333350 
1 1 1   23    2    4 o   19.840   0.5438  394.785   21.576  395.348   30.344  394.210   30.685   19.854   0.7642   19.825   0.7739 0.2934074E-01 1.087595 
1 1 1   23    2    5 o   16.844   0.5684  284.727   19.144  277.797   27.072  291.659   27.075   16.638   0.8135   17.050   0.7940 -0.4114780 1.136786 
1 1 1   23    2    6 o   21.750   0.5441  474.728   23.663  465.652   33.563  483.699   33.367   21.542   0.7790   21.958   0.7598 -0.4153023 1.088177 
1 1 1   23    2    7 o   15.329   0.5823  235.925   17.851  235.630   25.394  236.214   25.099   15.320   0.8288   15.339   0.8181 -0.1975346E-01 1.164597 
1 1 1   23    2    8 o   30.088   0.5602  908.942   33.703  936.856   47.717  881.156   47.608   30.551   0.7809   29.626   0.8035 0.9253349 1.120481 
1 1 1   23    2    9 f   15.468   0.5814  240.304   17.933  216.484   25.045  265.368   25.690   14.679   0.8531   16.257   0.7901 -1.578463 1.162787 
1 1 1   23    2   10 o   25.085   0.5473  631.962   27.419  591.059   38.551  673.838   39.007   24.260   0.7945   25.909   0.7528 -1.648804 1.094504 
1 1 1   23    2   11 o   5.9482   1.0588   37.342   12.753   45.868   18.005   28.758   18.067   6.6075   1.4057   5.2890   1.5839 1.318474 2.117662 
1 1 1   23    2   12 o   19.229   0.5574  371.294   21.437  372.348   30.367  370.248   30.267   19.256   0.7885   19.202   0.7881 0.5433846E-01 1.114828 
1 1 1   23    2   13 o   3.2173   0.9812  -2.7119   11.709   3.8768   16.580  -9.2679   16.539   3.5240   1.4534   2.9106   1.3187 0.6133752 1.962481 
1 1 1   23    2   14 o   9.7603   0.7551   96.667   14.616   82.340   20.664  111.014   20.678   9.0259   1.1447   10.495   0.9851 -1.468802 1.510228 
1 1 1   23    2   15 o   15.264   0.6000  234.938   18.245  259.534   25.854  210.539   25.750   16.067   0.8046   14.462   0.8903 1.604521 1.199971 
1 1 1   23    2   16 o   9.0900   0.8003   84.086   14.358   68.337   20.243  100.032   20.369   8.2185   1.2316   9.9614   1.0224 -1.742895 1.600649 
1 1 1   23    2   17 o   17.512   0.5779  308.535   20.237  315.391   28.619  301.679   28.621   17.708   0.8081   17.316   0.8264 0.3915005 1.155846 
1 1 1   23    2   18 o   11.635   0.6847  136.872   15.899  146.052   22.393  127.541   22.576   12.033   0.9305   11.236   1.0046 0.7963743 1.369319 
1 1 1   23    2   19 o   9.7699   0.7600   96.409   14.832  102.962   21.468   90.423   20.517   10.088   1.0640   9.4517   1.0854 0.6364164 1.519916 
1 1 1   23    2   20 o   6.3889   1.0732   43.456   13.509   42.797   19.009   44.129   19.202   6.3397   1.5191   6.4381   1.5163 -0.9834766E-01 2.146364 
1 1 1   23    2   21 o   20.830   0.5705  437.085   23.743  462.660   33.793  412.151   33.366   21.436   0.7882   20.225   0.8249 1.210482 1.140927 
1 1 1   23    2   22 o   5.1959   1.3177   22.330   18.152   36.276   25.759   8.5730   25.583   5.9474   1.9099   4.4444   1.8160 1.502953 2.635401 
1 1 1   23    2   23 o   5.3379   1.3166   24.147   18.399   6.7874   25.950   41.696   26.092   4.3880   1.8148   6.2879   1.9080 -1.899936 2.633221 
1 1 1   23    2   24 o   13.406   0.9068  183.377   24.070  150.687   33.204  219.583   34.944   12.129   1.3688   14.684   1.1899 -2.555175 1.813691 
1 1 1   23    2   25 o   22.459   0.8049  513.950   36.059  470.176   50.907  558.028   51.085   21.482   1.1849   23.437   1.0898 -1.954437 1.609876 
1 1 1   23    2   26 o   19.194   1.1814  376.132   45.352   0.0000   0.0000  376.132   45.352  ?   ?    19.194   1.1814      ?      ? 
1 1 1   23    2   27 o   7.0155   1.3405   53.152   20.563   78.567   29.020   27.525   29.141   8.5154   1.7621   5.5156   2.0207 2.999798 2.681084 
1 1 1   23    2   28 o   9.4822   1.2383   97.033   22.801   83.935   32.911  109.122   31.617   8.7289   1.9359   10.235   1.5445 -1.506474 2.476536 
1 1 1   23    2   29 o   12.836   0.8511  172.913   20.229  179.440   24.668  159.512   35.346   13.285   0.9284   12.388   1.4267 0.8972425 1.702153 
1 1 1   23    2   30 o   4.6204   1.0940   18.333   13.342   35.839   18.827   0.6723   18.910   5.7295   1.5880   3.5112   1.5053 2.218233 2.188085 
1 1 1   23    2   31 f   6.5178   1.0242   47.103   14.302   17.162   20.427   75.894   20.031   4.4719   1.6818   8.5638   1.1695 -4.091856 2.048457 
1 1 1   23    2   32 o   13.892   0.6496  198.273   17.955  174.936   25.317  221.891   25.468   13.048   0.9701   14.736   0.8642 -1.687997 1.299212 
1 1 1   23    2   33 o   8.1174   0.8922   69.286   14.485   69.248   20.461   69.324   20.509   8.1156   1.2606   8.1193   1.2630 -0.3692627E-02 1.784432 
1 1 1   23    2   34 o   11.892   0.6995  146.620   16.527  168.147   23.667  126.132   23.089   12.770   0.9266   11.014   1.0482 1.756237 1.399024 
1 1 1   23    2   35 o   11.985   0.6762  149.121   16.205  144.836   22.873  153.438   22.961   11.807   0.9686   12.164   0.9438 -0.3570862 1.352437 
1 1 1   23    2   36 o   3.8393   1.0199   8.9521   12.162   25.739   16.872  -9.2038   17.547   4.7814   1.5468   2.8972   1.3299 1.884181 2.039869 
1 1 1   23    2   37 o   3.7579   1.0268   7.4011   12.340   24.566   17.494  -9.5972   17.409   4.6640   1.5774   2.8519   1.3148 1.812049 2.053504 
1 1 1   23    2   38 o   9.7296   0.7495  101.603   14.546   92.417   20.303  111.290   20.851   9.2542   1.0970   10.205   1.0216 -0.9508142 1.498998 
1 1 1   23    2   39 o   3.4522   1.0388   2.9545   13.133  -8.5146   18.399   14.866   18.751   2.9251   1.3496   3.9794   1.5794 -1.054306 2.077514 
1 1 1   23    2   40 o   4.0274   1.1109   17.064   12.958   19.361   18.230   14.718   18.422   4.1601   1.5831   3.8946   1.5590 0.2655766 2.221872 
1 1 1   23    3    0 o   39.351   0.5982  1553.41   47.067  1501.22   66.289  1606.47   66.839   38.683   0.8568   40.019   0.8351 -1.336212 1.196461 
1 1 1   23    3    1 o   20.948   0.5324  439.956   22.303  440.740   31.379  439.156   31.706   20.967   0.7483   20.929   0.7575 0.3836250E-01 1.064746 
1 1 1   23    3    2 o   25.074   0.5362  630.414   26.887  618.904   37.956  642.006   38.092   24.844   0.7639   25.304   0.7527 -0.4604416 1.072405 
1 1 1   23    3    3 o   20.083   0.5387  404.600   21.604  376.994   30.366  432.897   30.744   19.387   0.7831   20.778   0.7398 -1.391115 1.077322 
1 1 1   23    3    4 o   3.6962   1.0429   6.7980   11.669   4.1205   16.507   9.4727   16.498   3.5393   1.4538   3.8531   1.4957 -0.3138027 2.085825 
1 1 1   23    3    5 o   7.8624   0.8453   62.301   13.291   61.089   18.781   63.518   18.811   7.7852   1.2062   7.9396   1.1847 -0.1543694 1.690664 
1 1 1   23    3    6 o   44.519   0.6482  1992.54   57.664  2082.86   81.495  1901.97   81.603   45.535   0.8949   43.503   0.9379 2.031910 1.296319 
1 1 1   23    3    7 o   11.724   0.6471  138.650   15.042  116.700   21.099  161.339   21.451   10.772   0.9793   12.675   0.8462 -1.902900 1.294259 
1 1 1   23    3    8 o   32.364   0.5694  1051.66   36.854  1054.29   52.001  1049.00   52.239   32.405   0.8024   32.323   0.8081 0.8229065E-01 1.138765 
1 1 1   23    3    9 o   27.401   0.5522  753.844   30.256  737.486   42.667  770.391   42.912   27.101   0.7872   27.701   0.7746 -0.5997829 1.104340 
1 1 1   23    3   10 o   20.371   0.5513  416.774   22.456  428.247   31.722  405.251   31.793   20.653   0.7680   20.089   0.7913 0.5646229 1.102694 
1 1 1   23    3   11 o   3.5844   1.0364   4.6885   11.811   6.1857   16.649   3.1713   16.759   3.6629   1.4765   3.5060   1.4549 0.1569452 2.072872 
1 1 1   23    3   12 o   36.721   0.5987  1355.08   43.962  1382.01   62.227  1328.24   62.117   37.087   0.8389   36.355   0.8543 0.7317467 1.197363 
1 1 1   23    3   13 o   12.655   0.6412  161.262   16.215  153.707   22.971  168.766   22.891   12.358   0.9294   12.953   0.8836 -0.5952711 1.282447 
1 1 1   23    3   14 o   18.112   0.5681  329.863   20.571  340.871   29.132  318.915   29.052   18.415   0.7910   17.809   0.8157 0.6058521 1.136211 
1 1 1   23    3   15 o   12.214   0.8650  162.045   18.749  178.840   22.640  125.383   33.449   13.334   0.8490   11.095   1.5075 2.239184 1.730080 
1 1 1   23    3   16 o   9.2963   0.7849   87.936   14.403  104.455   20.416   71.570   20.322   10.180   1.0027   8.4121   1.2079 1.768341 1.569878 
1 1 1   23    3   17 f   20.180   0.5650  409.610   22.798  421.024   32.407  398.426   32.077   20.460   0.7920   19.901   0.8059 0.5586739 1.129920 
1 1 1   23    3   18 o   14.200   0.6212  203.389   17.623  213.246   24.854  193.423   24.992   14.549   0.8541   13.851   0.9022 0.6986036 1.242370 
1 1 1   23    3   19 o   11.389   0.6908  131.082   15.727  134.406   22.071  127.654   22.415   11.538   0.9564   11.240   0.9971 0.2981367 1.381639 
1 1 1   23    3   20 o   15.351   0.6070  237.882   18.598  255.205   26.286  220.518   26.317   15.916   0.8258   14.786   0.8899 1.129951 1.214038 
1 1 1   23    3   21 f   7.2455   0.9728   55.424   13.665   66.002   18.996   44.079   19.673   8.0620   1.1781   6.4290   1.5485 1.632994 1.945694 
1 1 1   23    3   22 f   21.852   0.6811  475.753   28.432  460.150   35.063  505.706   48.581   21.368   0.8204   22.336   1.0875 -0.9679050 1.362268 
1 1 1   23    3   23 o   4.8242   1.3249   16.253   18.315   15.045   25.830   17.474   25.974   4.7597   1.8648   4.8888   1.8825 -0.1290674 2.649777 
1 1 1   23    3   24 o   11.642   0.9849  139.012   22.929  136.555   32.514  141.442   32.341   11.536   1.4092   11.748   1.3764 -0.2114658 1.969854 
1 1 1   23    3   25 o   13.400   0.9257  183.721   24.807  182.768   35.051  184.678   35.114   13.364   1.3114   13.435   1.3068 -0.7071209E-01 1.851304 
1 1 1   23    3   26 o   24.245   1.1542  599.765   55.967   0.0000   0.0000  599.765   55.967  ?   ?    24.245   1.1542      ?      ? 
1 1 1   23    3   27 o   6.2303   1.4399   40.552   20.884   32.419   30.410   47.811   28.731   5.8140   2.0730   6.6467   1.9989 -0.8326936 2.879748 
1 1 1   23    3   28 o   20.570   0.8268  433.538   33.996  446.417   47.843  420.403   48.315   20.888   1.1452   20.251   1.1929 0.6372166 1.653649 
1 1 1   23    3   29 o   9.9904   0.9875   98.205   18.648   88.050   22.469  120.680   33.427   9.2496   1.2146   10.731   1.5575 -1.481572 1.975096 
1 1 1   23    3   30 o   13.023   0.6784  173.325   17.622  190.019   25.161  157.251   24.690   13.649   0.9217   12.397   0.9958 1.252773 1.356886 
1 1 1   23    3   31 o   5.2241   1.1519   29.018   13.584   21.628   19.215   36.399   19.206   4.6948   1.6506   5.7534   1.6072 -1.058617 2.303783 
1 1 1   23    3   32 o   10.667   0.7428  117.672   15.821  110.638   22.446  124.616   22.304   10.339   1.0856   10.996   1.0142 -0.6573744 1.485607 
1 1 1   23    3   33 o   4.9745   1.1016   24.738   13.290   41.600   19.124   8.9913   18.481   6.0985   1.5613   3.8506   1.5544 2.247938 2.203119 
1 1 1   23    3   34 o   7.0706   1.0369   55.600   14.182   59.075   20.007   52.092   20.107   7.3189   1.4180   6.8224   1.5132 0.4965730 2.073795 
1 1 1   23    3   35 o   6.8735   1.0076   53.431   13.664   35.461   19.499   70.768   19.154   5.5678   1.6402   8.1792   1.1709 -2.611459 2.015232 
1 1 1   23    3   36 o   2.8882   0.9224  -6.8681   11.540 -13.9267   16.354   0.1332   16.287   2.6202   1.2299   3.1562   1.3751 -0.5359635 1.844878 
1 1 1   23    3   37 o   3.3545   1.0011   3.9237   11.656  -1.2625   16.414   9.1989   16.554   3.0860   1.3613   3.6231   1.4681 -0.5370929 2.002114 
1 1 1   23    3   38 o   3.9195   1.0705   13.194   12.528   22.358   17.123   2.6371   18.378   4.4526   1.5586   3.3863   1.4680 1.066368 2.141059 
1 1 1   23    3   39 o   3.6737   1.0853   8.8281   13.360   5.6843   18.725   12.088   19.068   3.5072   1.5006   3.8403   1.5683 -0.3331797 2.170574 
1 1 1   23    3   40 o   4.1767   1.1122   18.057   13.432   5.7607   19.019   30.292   18.971   3.4749   1.4999   4.8785   1.6427 -1.403661 2.224440 
1 1 1   23    4    0 o   18.879   0.5319  357.235   20.080  349.597   28.134  365.166   28.668   18.673   0.7533   19.085   0.7511 -0.4114075 1.063756 
1 1 1   23    4    1 o   14.684   0.5719  216.168   16.792  209.104   23.468  223.579   24.037   14.438   0.8127   14.930   0.8050 -0.4918137 1.143889 
1 1 1   23    4    2 o   19.379   0.5380  376.612   20.851  369.433   29.426  383.853   29.550   19.193   0.7666   19.565   0.7552 -0.3718243 1.076063 
1 1 1   23    4    3 o   22.718   0.5340  517.733   24.258  527.532   34.203  507.816   34.409   22.936   0.7456   22.501   0.7646 0.4343109 1.067986 
1 1 1   23    4    4 o   15.932   0.5720  254.761   18.222  248.594   25.803  260.897   25.736   15.739   0.8197   16.125   0.7980 -0.3862467 1.144017 
1 1 1   23    4    5 o   8.7937   0.7685   77.798   13.433   66.704   18.624   89.830   19.395   8.1375   1.1443   9.4500   1.0262 -1.312555 1.537064 
1 1 1   23    4    6 o   40.007   0.6139  1607.56   49.122  1600.19   69.364  1614.97   69.574   39.915   0.8689   40.099   0.8675 -0.1842003 1.227851 
1 1 1   23    4    7 o   24.665   0.5461  610.723   26.932  623.559   37.930  597.673   38.246   24.927   0.7608   24.402   0.7837 0.5255070 1.092233 
1 1 1   23    4    8 o   18.758   0.5512  353.321   20.674  343.735   29.266  362.868   29.208   18.503   0.7908   19.013   0.7681 -0.5101395 1.102459 
1 1 1   23    4    9 o   26.009   0.5478  679.599   28.464  715.519   40.279  643.765   40.231   26.698   0.7543   25.319   0.7945 1.379316 1.095544 
1 1 1   23    4   10 o   32.684   0.5734  1073.23   37.469  1101.49   52.894  1044.76   53.084   33.118   0.7986   32.250   0.8230 0.8684120 1.146755 
1 1 1   23    4   11 o   29.044   0.5603  847.397   32.521  884.195   46.003  810.638   45.979   29.677   0.7751   28.410   0.8092 1.266270 1.120507 
1 1 1   23    4   12 o   15.486   0.5888  241.550   18.160  268.300   25.766  215.142   25.600   16.344   0.7882   14.628   0.8750 1.715828 1.177699 
1 1 1   23    4   13 o   4.5814   1.2087   13.348   14.197   6.9969   17.165   27.099   25.258   3.7483   1.5033   5.4145   1.8930 -1.666200 2.417348 
1 1 1   23    4   14 o   32.868   0.7246  1095.91   44.597  1107.47   54.434  1072.30   77.779   33.185   0.8202   32.551   1.1947 0.6339836 1.449153 
1 1 1   23    4   15 f   15.181   0.5985  231.953   18.143  247.265   25.712  216.767   25.605   15.683   0.8197   14.679   0.8722 1.004131 1.196924 
1 1 1   23    4   16 o   16.462   0.5831  272.602   19.172  289.881   27.216  255.582   27.012   16.982   0.8013   15.941   0.8472 1.041117 1.166160 
1 1 1   23    4   17 o   22.173   0.5564  494.623   24.672  499.617   34.844  489.602   34.939   22.286   0.7817   22.060   0.7919 0.2262058 1.112753 
1 1 1   23    4   18 o   18.998   0.5696  363.094   21.630  381.381   30.966  345.670   30.226   19.467   0.7954   18.530   0.8156 0.9368382 1.139220 
1 1 1   23    4   19 o   18.507   0.5723  345.052   21.172  356.893   29.844  333.056   30.040   18.829   0.7925   18.184   0.8260 0.6448479 1.144692 
1 1 1   23    4   20 o   3.1031   0.9671  -6.4603   12.024 -15.2117   17.003   2.2956   17.007   2.7396   1.2755   3.4665   1.4542 -0.7268751 1.934283 
1 1 1   23    4   21 o   21.840   0.5637  480.416   24.615  467.589   34.736  493.354   34.885   21.545   0.8061   22.135   0.7880 -0.5891933 1.127308 
1 1 1   23    4   22 o   6.8919   1.2020   51.552   15.937   53.785   19.630   47.234   27.300   7.1308   1.4262   6.6531   1.9353 0.4777617 2.404054 
1 1 1   23    4   23 o   8.8009   1.2129   82.693   20.579   87.005   29.353   78.525   28.860   9.0402   1.6855   8.5617   1.7446 0.4785042 2.425833 
1 1 1   23    4   24 o   7.4597   1.3335   60.418   19.965   67.147   28.347   53.796   28.123   7.8730   1.8343   7.0463   1.9360 0.8266249 2.666965 
1 1 1   23    4   25 o   11.414   1.4008  133.805   31.979   0.0000   0.0000  133.805   31.979  ?   ?    11.414   1.4008      ?      ? 
1 1 1   23    4   26 o   12.967   0.9463  170.457   24.540   0.0000   0.0000  170.457   24.540  ?   ?    12.967   0.9463      ?      ? 
1 1 1   23    4   27 o   7.1733   1.3485   55.392   20.799   30.808   28.954   81.605   29.897   5.6763   2.0229   8.6704   1.7836 -2.994150 2.696916 
1 1 1   23    4   28 o   8.3338   1.2752   75.465   21.359   47.642   29.729  105.149   30.706   6.6218   2.0418   10.046   1.5283 -3.424051 2.550444 
1 1 1   23    4   29 o   7.6620   1.1804   60.777   16.771   53.579   20.400   75.786   29.458   7.0394   1.4952   8.2847   1.8270 -1.245351 2.360795 
1 1 1   23    4   30 o   9.1679   0.8348   86.825   15.299   90.514   21.806   83.248   21.470   9.3637   1.1644   8.9722   1.1965 0.3915443 1.669545 
1 1 1   23    4   31 o   7.7040   1.0025   65.761   14.714   42.042   21.065   88.359   20.562   6.1563   1.6690   9.2518   1.1112 -3.095464 2.005065 
1 1 1   23    4   32 o   8.1358   0.9393   71.904   14.495   91.283   20.493   52.498   20.507   9.3855   1.0917   6.8861   1.5288 2.499372 1.878616 
1 1 1   23    4   33 o   3.8836   1.0973   9.8528   12.897   11.983   18.489   7.8339   17.999   4.0161   1.5765   3.7512   1.5269 0.2648907 2.194664 
1 1 1   23    4   34 o   8.5280   0.8660   77.419   14.624   86.701   20.304   67.415   21.080   9.1022   1.1153   7.9539   1.3251 1.148333 1.732041 
1 1 1   23    4   35 o   9.3553   0.7770   92.228   14.499   99.395   20.474   85.016   20.537   9.7403   1.0510   8.9703   1.1447 0.7699547 1.553998 
1 1 1   23    4   36 o   3.1821   0.9611  -2.3607   11.703 -16.6178   16.488   12.113   16.613   2.5479   1.2078   3.8164   1.4955 -1.268446 1.922280 
1 1 1   23    4   37 o   3.9606   1.0389   12.874   11.995  -1.0142   17.193   26.045   16.743   3.1609   1.3938   4.7603   1.5409 -1.599396 2.077780 
1 1 1   23    4   38 o   3.5011   0.9616   2.6777   12.022   23.757   15.927 -25.2372   18.329   4.5313   1.5049   2.4709   1.1975 2.060378 1.923166 
1 1 1   23    4   39 o   4.3442   1.1006   20.006   12.689   9.6270   17.380   31.855   18.569   3.6168   1.4895   5.0716   1.6208 -1.454807 2.201252 
1 1 1   23    4   40 o   3.9620   1.1147   15.219   13.462   8.6575   18.938   21.922   19.139   3.5990   1.5234   4.3249   1.6276 -0.7258708 2.229310 
1 1 1   23    5    0 o   20.048   0.5282  402.908   21.176  396.953   29.645  409.114   30.261   19.897   0.7449   20.199   0.7490 -0.3021889 1.056415 
1 1 1   23    5    1 o   28.753   0.5434  829.189   31.242  833.557   43.919  824.715   44.452   28.830   0.7617   28.675   0.7751 0.1547623 1.086706 
1 1 1   23    5    2 o   23.386   0.5321  548.576   24.846  508.385   34.842  590.160   35.441   22.513   0.7738   24.260   0.7304 -1.747196 1.064113 
1 1 1   23    5    3 o   26.371   0.5389  697.564   28.420  684.364   40.063  710.935   40.322   26.119   0.7669   26.623   0.7573 -0.5032673 1.077811 
1 1 1   23    5    4 o   31.690   0.5624  1007.91   35.641  989.307   50.437  1026.46   50.371   31.397   0.8032   31.983   0.7875 -0.5863667 1.124833 
1 1 1   23    5    5 o   29.577   0.5530  878.093   32.703  901.438   46.233  854.716   46.265   29.972   0.7713   29.182   0.7927 0.7898998 1.105976 
1 1 1   23    5    6 o   22.226   0.5396  495.766   23.981  508.972   33.992  482.679   33.837   22.522   0.7546   21.931   0.7715 0.5911427 1.079178 
1 1 1   23    5    7 o   12.184   0.6411  149.409   15.599  157.826   21.969  140.851   22.153   12.533   0.8765   11.836   0.9359 0.6971121 1.282204 
1 1 1   23    5    8 f   4.2983   1.0308   13.529   11.897  -2.3248   16.629   30.151   17.028   3.2188   1.3959   5.3779   1.5172 -2.159143 2.061663 
1 1 1   23    5    9 o   18.862   0.5518  357.406   20.795  377.578   29.499  337.483   29.317   19.394   0.7605   18.331   0.7997 1.062363 1.103571 
1 1 1   23    5   10 o   7.6275   0.8995   60.230   13.231   71.473   18.729   49.032   18.693   8.4200   1.1122   6.8350   1.4141 1.584997 1.799053 
1 1 1   23    5   11 o   5.9499   1.0601   37.325   12.613   38.599   17.815   36.045   17.858   6.0497   1.4837   5.8502   1.5145 0.1995120 2.120161 
1 1 1   23    5   12 o   10.853   0.6882  118.688   14.919  125.883   21.134  111.542   21.062   11.183   0.9449   10.522   1.0008 0.6604528 1.376428 
1 1 1   23    5   13 o   17.904   0.5622  322.660   20.065  290.553   28.213  355.519   28.542   16.998   0.8299   18.811   0.7587 -1.813158 1.124412 
1 1 1   23    5   14 o   8.7666   0.8063   78.325   13.910   95.251   19.816   61.886   19.529   9.7175   1.0196   7.8158   1.2493 1.901638 1.612599 
1 1 1   23    5   15 o   11.148   0.6864  125.333   15.271  135.415   21.657  115.364   21.536   11.598   0.9337   10.699   1.0064 0.8988018 1.372829 
1 1 1   23    5   16 o   15.343   0.6029  238.306   18.285  282.323   26.025  195.395   25.696   16.759   0.7764   13.927   0.9225 2.831573 1.205752 
1 1 1   23    5   17 o   18.275   0.5704  336.228   20.838  322.490   29.393  350.112   29.548   17.898   0.8211   18.653   0.7921 -0.7550983 1.140881 
1 1 1   23    5   18 o   3.9669   1.0903   10.365   12.407   10.666   17.853   10.083   17.255   4.0068   1.5557   3.9270   1.5281 0.7978392E-01 2.180685 
1 1 1   23    5   19 o   7.8314   0.9169   63.773   13.852   51.808   19.440   76.114   19.743   6.9987   1.4369   8.6640   1.1394 -1.665285 1.833854 
1 1 1   23    5   20 o   3.6667   1.0516   4.7717   12.343   12.123   17.347  -2.7660   17.565   4.0562   1.5441   3.2773   1.4279 0.7789574 2.103109 
1 1 1   23    5   21 o   9.1099   1.0054   85.534   17.063   84.246   21.183   87.911   28.794   9.1091   1.1628   9.1107   1.6406 -0.1681328E-02 2.010830 
1 1 1   23    5   22 o   6.6534   1.1921   49.937   15.788   57.887   19.515   34.873   26.863   7.4177   1.3657   5.8891   1.9543 1.528655 2.384204 
1 1 1   23    5   23 o   24.112   0.7940  590.753   38.274  573.211   54.219  608.176   54.035   23.749   1.1415   24.475   1.1039 -0.7263508 1.587960 
1 1 1   23    5   24 o   16.116   0.8494  264.734   27.376  260.701   38.777  268.743   38.654   15.991   1.2125   16.241   1.1900 -0.2504711 1.698859 
1 1 1   23    5   25 o   5.1790   1.6734   27.339   19.752   0.0000   0.0000   27.339   19.752  ?   ?    5.1790   1.6734      ?      ? 
1 1 1   23    5   26 o   24.464   0.8047  604.535   39.374   0.0000   0.0000  604.535   39.374  ?   ?    24.464   0.8047      ?      ? 
1 1 1   23    5   27 o   16.043   0.8984  263.423   28.620  222.882   39.318  309.114   41.741   14.712   1.3363   17.374   1.2013 -2.662030 1.796880 
1 1 1   23    5   28 o   10.486   1.0888  114.826   22.809  118.961   31.974  110.542   32.547   10.690   1.4955   10.281   1.5829 0.4095478 2.177584 
1 1 1   23    5   29 o   3.7889   1.1555   0.5879   14.991   0.0864   18.178   1.6539   26.504   3.4267   1.4726   4.1512   1.7810 -0.7245355 2.310955 
1 1 1   23    5   30 o   8.3611   0.8926   72.610   14.925   73.419   21.313   71.833   20.906   8.4054   1.2678   8.3168   1.2569 0.8858776E-01 1.785244 
1 1 1   23    5   31 o   10.881   0.7546  123.159   16.196  101.074   23.027  144.784   22.785   9.8752   1.1659   11.887   0.9584 -2.011935 1.509243 
1 1 1   23    5   32 o   7.7526   0.9857   65.241   14.776   77.560   20.856   52.824   20.938   8.6125   1.2108   6.8927   1.5558 1.719750 1.971416 
1 1 1   23    5   33 o   8.3415   0.9313   76.996   14.202   42.725   19.686  114.192   20.509   6.1648   1.5872   10.518   0.9749 -4.353363 1.862694 
1 1 1   23    5   34 o   4.4109   1.1200   18.317   12.974   26.956   18.445   9.8557   18.254   4.9656   1.6180   3.8562   1.5490 1.109457 2.239944 
1 1 1   23    5   35 o   4.2495   0.9390   7.4789   12.339   42.066   17.724 -25.0485   17.188   6.0880   1.4719   2.4109   1.1663 3.677047 1.877907 
1 1 1   23    5   36 o   7.4913   0.9465   62.459   13.860   67.145   19.703   57.869   19.501   7.8574   1.2538   7.1252   1.4183 0.7322268 1.893027 
1 1 1   23    5   37 o   5.0496   1.1091   29.787   12.462   25.338   17.430   34.438   17.823   4.7067   1.5746   5.3926   1.5623 -0.6859136 2.218156 
1 1 1   23    5   38 f   6.2655   1.0754   47.169   13.268   47.278   17.655   47.029   20.110   6.3344   1.4278   6.1966   1.6086 0.1377292 2.150810 
1 1 1   23    5   39 o   5.4865   1.1424   37.681   13.359   36.479   18.287   39.057   19.561   5.4110   1.5868   5.5620   1.6440 -0.1510410 2.284893 
1 1 1   23    5   40 o   4.6272   1.1498   23.606   14.052   42.320   21.289   9.1588   18.705   5.6455   1.7257   3.6089   1.5200 2.036561 2.299685 
1 1 1   23    6    0 o   13.589   0.5819  185.136   15.808  179.546   21.985  191.120   22.747   13.376   0.8218   13.801   0.8241 -0.4242849 1.163838 
1 1 1   23    6    1 o   39.272   0.6001  1548.16   47.131  1550.22   66.341  1546.07   66.971   39.299   0.8440   39.245   0.8532 0.5416870E-01 1.200185 
1 1 1   23    6    2 o   11.978   0.6317  144.398   15.051  125.902   21.113  163.508   21.461   11.194   0.9431   12.762   0.8408 -1.568933 1.263452 
1 1 1   23    6    3 o   40.328   0.6112  1633.23   49.301  1639.14   69.682  1627.30   69.762   40.402   0.8624   40.255   0.8665 0.1469460 1.222493 
1 1 1   23    6    4 o   6.9686   0.9405   50.657   12.630   50.394   17.843   50.921   17.880   6.9497   1.3322   6.9874   1.3280 -0.3770638E-01 1.881047 
1 1 1   23    6    5 o   44.071   0.6420  1951.82   56.584  1928.46   79.888  1975.34   80.156   43.805   0.9119   44.336   0.9040 -0.5311470 1.283991 
1 1 1   23    6    6 o   19.321   0.5439  374.751   21.014  367.363   29.791  382.068   29.647   19.131   0.7786   19.511   0.7597 -0.3809032 1.087863 
1 1 1   23    6    7 o   32.968   0.5724  1091.63   37.739  1100.19   53.238  1082.99   53.504   33.099   0.8042   32.838   0.8147 0.2614288 1.144761 
1 1 1   23    6    8 o   3.9958   1.0660   11.456   11.734   7.2723   16.392   15.854   16.804   3.7035   1.4746   4.2881   1.5397 -0.5846100 2.131907 
1 1 1   23    6    9 o   30.743   0.5637  949.259   34.654  963.212   48.835  935.105   49.184   30.972   0.7884   30.514   0.8059 0.4580593 1.127409 
1 1 1   23    6   10 o   17.195   0.5649  296.899   19.425  293.508   27.375  300.338   27.567   17.096   0.8006   17.294   0.7970 -0.1981106 1.129720 
1 1 1   23    6   11 f   14.255   0.6026  204.448   17.150  190.103   24.202  218.915   24.306   13.750   0.8801   14.760   0.8233 -1.010297 1.205170 
1 1 1   23    6   12 o   42.197   0.6349  1792.29   53.563  1851.25   75.732  1733.28   75.767   42.896   0.8827   41.498   0.9129 1.398087 1.269899 
1 1 1   23    6   13 o   23.518   0.5493  555.864   25.834  561.392   36.673  550.417   36.400   23.634   0.7758   23.401   0.7777 0.2324257 1.098539 
1 1 1   23    6   14 f   30.410   0.5675  929.545   34.516  926.131   48.941  932.923   48.685   30.353   0.8062   30.466   0.7990 -0.1124916 1.135060 
1 1 1   23    6   15 o   17.846   0.5714  319.979   20.375  339.306   29.132  301.473   28.508   18.375   0.7927   17.317   0.8231 1.058004 1.142780 
1 1 1   23    6   16 o   12.824   0.6394  166.134   16.321  147.021   23.005  185.502   23.159   12.074   0.9527   13.574   0.8531 -1.499739 1.278818 
1 1 1   23    6   17 o   7.5444   0.9181   58.801   13.544   62.108   19.135   55.480   19.172   7.8219   1.2232   7.2668   1.3694 0.5551562 1.836141 
1 1 1   23    6   18 o   21.035   0.5617  445.228   23.624  430.896   33.101  460.107   33.727   20.689   0.8000   21.381   0.7887 -0.6917667 1.123410 
1 1 1   23    6   19 o   20.764   0.6957  426.107   27.054  409.293   32.637  463.033   48.366   20.159   0.8095   21.370   1.1317 -1.210434 1.391372 
1 1 1   23    6   20 o   10.471   0.8856  106.188   17.562   96.012   21.219  128.324   31.294   9.7345   1.0899   11.207   1.3962 -1.472699 1.771188 
1 1 1   23    6   21 o   2.9676   1.3414  -8.7934   17.001  -8.7934   17.001   0.0000   0.0000   2.9676   1.3414  ?   ?       ?      ? 
1 1 1   23    6   22 o   11.157   0.8644  126.216   18.414  125.141   22.835  128.217   31.140   11.117   1.0270   11.196   1.3907 -0.7831001E-01 1.728807 
1 1 1   23    6   23 f   4.6765   1.2828   11.903   17.999   27.826   25.923  -2.9169   25.009   5.4347   1.9165   3.9183   1.7056 1.516418 2.565537 
1 1 1   23    6   24 o   11.775   0.9791  142.401   22.939  160.482   32.739  124.965   32.150   12.526   1.3068   11.023   1.4583 1.502815 1.958176 
1 1 1   23    6   25 o   6.1289   1.5833   40.398   19.546   0.0000   0.0000   40.398   19.546  ?   ?    6.1289   1.5833      ?      ? 
1 1 1   23    6   26 o   7.5188   1.4551   60.228   21.090   0.0000   0.0000   60.228   21.090  ?   ?    7.5188   1.4551      ?      ? 
1 1 1   23    6   27 o   10.330   1.1284  112.544   22.688   98.619   31.490  127.577   32.718   9.5699   1.7079   11.090   1.4752 -1.519686 2.256768 
1 1 1   23    6   28 o   7.4802   1.3095   62.689   20.608   89.807   28.699   33.821   29.611   9.1316   1.6313   5.8287   2.0490 3.302957 2.619066 
1 1 1   23    6   29 o   10.692   0.9788  120.764   19.159  123.312   23.070  115.101   34.394   10.970   1.0515   10.415   1.6511 0.5543194 1.957545 
1 1 1   23    6   30 o   15.028   0.7825  233.756   21.889  235.625   26.593  229.828   38.548   15.206   0.8744   14.851   1.2978 0.3545809 1.564918 
1 1 1   23    6   31 o   9.4916   0.8237   93.068   15.583   82.994   21.327  104.605   22.824   8.9345   1.1935   10.049   1.1357 -1.114187 1.647487 
1 1 1   23    6   32 o   7.4590   0.9942   62.192   14.228   36.214   20.101   88.275   20.141   5.6955   1.6617   9.2225   1.0920 -3.526954 1.988395 
1 1 1   23    6   33 o   5.0463   1.1422   27.221   13.428   36.347   19.018   18.151   18.961   5.6876   1.6030   4.4051   1.6274 1.282557 2.284316 
1 1 1   23    6   34 o   7.8419   0.9027   66.329   13.801   72.043   19.516   60.613   19.520   8.2622   1.1811   7.4216   1.3654 0.8406501 1.805326 
1 1 1   23    6   35 f   3.9191   1.0835   12.524   12.314   11.764   17.807   13.220   17.046   3.8974   1.5416   3.9407   1.5229 -0.4334188E-01 2.166979 
1 1 1   23    6   36 o   3.2989   1.0017   2.5005   11.871   3.7071   17.207   1.4047   16.397   3.3863   1.4434   3.2115   1.3894 0.1747243 2.003489 
1 1 1   23    6   37 o   4.9713   1.1065   28.627   12.494   21.671   17.362   36.098   17.993   4.4354   1.5680   5.5072   1.5617 -1.071794 2.212987 
1 1 1   23    6   38 o   5.5441   1.0452   37.842   13.165   56.540   17.968   16.173   19.343   6.9966   1.3327   4.0916   1.6104 2.905001 2.090380 
1 1 1   23    6   39 o   2.8728   0.9306  -6.3094   12.085  -3.3650   16.236  -9.9670   18.096   2.9124   1.3142   2.8333   1.3180 0.7914996E-01 1.861239 
1 1 1   23    7    0 o   20.169   0.5271  407.976   21.258  406.534   29.727  409.486   30.412   20.133   0.7383   20.204   0.7526 -0.7177734E-01 1.054252 
1 1 1   23    7    1 o   5.7217   1.0259   34.394   11.753   34.371   16.423   34.418   16.827   5.7193   1.4374   5.7241   1.4640 -0.4813671E-02 2.051702 
1 1 1   23    7    2 o   20.840   0.5324  435.781   22.189  440.674   31.231  430.794   31.530   20.959   0.7451   20.721   0.7608 0.2376957 1.064881 
1 1 1   23    7    3 o   11.238   0.6417  127.465   14.356  138.906   20.053  115.438   20.560   11.761   0.8526   10.715   0.9594 1.045475 1.283471 
1 1 1   23    7    4 o   23.341   0.5360  546.812   25.015  563.156   35.409  530.529   35.343   23.691   0.7473   22.992   0.7686 0.6987476 1.072014 
1 1 1   23    7    5 o   2.9596   0.9221  -6.5486   10.974   2.2442   15.544 -15.2843   15.494   3.3408   1.3950   2.5785   1.2062 0.7622070 1.844120 
1 1 1   23    7    6 o   13.246   0.6033  177.349   15.872  155.656   22.668  198.216   22.232   12.442   0.9109   14.050   0.7912 -1.607697 1.206517 
1 1 1   23    7    7 o   20.087   0.5468  405.115   21.965  414.619   31.126  395.688   31.000   20.322   0.7658   19.851   0.7808 0.4709053 1.093677 
1 1 1   23    7    8 o   12.255   0.6338  151.013   15.523  143.438   21.845  158.739   22.063   11.943   0.9145   12.567   0.8778 -0.6236200 1.267633 
1 1 1   23    7    9 o   29.550   0.5586  876.742   33.013  865.310   46.471  888.389   46.906   29.356   0.7915   29.745   0.7885 -0.3893700 1.117220 
1 1 1   23    7   10 o   20.604   0.5484  426.309   22.596  428.635   31.848  423.952   32.063   20.661   0.7707   20.547   0.7803 0.1142254 1.096733 
1 1 1   23    7   11 o   26.554   0.5514  708.576   29.269  733.153   41.392  683.999   41.392   27.016   0.7660   26.091   0.7932 0.9255657 1.102745 
1 1 1   23    7   12 o   15.401   0.5811  238.878   17.817  210.442   24.974  268.354   25.427   14.462   0.8634   16.341   0.7780 -1.878576 1.162270 
1 1 1   23    7   13 o   10.661   0.6932  114.560   14.779  113.980   20.948  115.134   20.854   10.633   0.9850   10.688   0.9756 -0.5450630E-01 1.386367 
1 1 1   23    7   14 o   22.095   0.5497  490.494   24.290  488.543   34.462  492.421   34.241   22.051   0.7814   22.139   0.7733 -0.8841515E-01 1.099370 
1 1 1   23    7   15 o   18.237   0.5629  334.423   20.530  330.807   29.102  338.005   28.967   18.138   0.8023   18.336   0.7899 -0.1978092 1.125858 
1 1 1   23    7   16 f   12.819   0.6380  166.007   16.299  149.673   23.015  182.443   23.086   12.180   0.9448   13.458   0.8577 -1.277871 1.276048 
1 1 1   23    7   17 o   8.2548   0.8325   69.230   13.710   74.647   19.357   63.776   19.422   8.5842   1.1275   7.9254   1.2253 0.6588507 1.665094 
1 1 1   23    7   18 o   4.4084   1.0938   16.787   12.320   8.6308   17.342   25.098   17.505   3.8451   1.5212   4.9716   1.5721 -1.126566 2.187573 
1 1 1   23    7   19 o   19.548   0.5695  384.866   22.255  398.719   31.574  371.188   31.375   19.899   0.7933   19.196   0.8172 0.7033253 1.138978 
1 1 1   23    7   20 o   12.599   0.6630  160.213   16.701  154.895   23.313  165.820   23.938   12.384   0.9413   12.814   0.9340 -0.4302464 1.326045 
1 1 1   23    7   21 o   4.4635   1.1285   15.429   14.526   29.934   17.931 -12.2638   24.776   5.3453   1.5723   3.5818   1.6191 1.763545 2.256963 
1 1 1   23    7   22 o   20.064   0.6915  404.126   26.402  397.220   32.537  417.438   45.177   19.849   0.8196   20.278   1.1139 -0.4291801 1.382953 
1 1 1   23    7   23 o   15.713   0.8579  251.997   26.874  276.601   38.213  227.919   37.803   16.486   1.1590   14.940   1.2652 1.545859 1.715764 
1 1 1   23    7   24 o   9.1721   1.1827   89.621   20.993   71.758   29.729  107.385   29.647   8.1280   1.8680   10.216   1.4510 -2.088144 2.365308 
1 1 1   23    7   25 o   3.4069   1.4666  -0.6529   18.085   0.0000   0.0000  -0.6529   18.085  ?   ?    3.4069   1.4666      ?      ? 
1 1 1   23    7   26 o   20.946   0.8231  443.544   34.482   0.0000   0.0000  443.544   34.482  ?   ?    20.946   0.8231      ?      ? 
1 1 1   23    7   27 o   11.775   1.0398  143.883   24.467  152.356   35.027  135.810   34.190   12.121   1.4449   11.429   1.4957 0.6916838 2.079612 
1 1 1   23    7   28 o   4.3787   1.2060   12.977   15.947   23.420   19.047 -11.5046   29.163   4.8470   1.6459   3.9103   1.7632 0.9366472 2.411994 
1 1 1   23    7   29 o   17.118   0.7554  305.747   23.964  314.713   29.169  287.129   42.031   17.599   0.8287   16.637   1.2632 0.9620972 1.510739 
1 1 1   23    7   30 o   9.4725   1.1415  104.591   18.591  115.953   22.377   79.270   33.405   10.618   1.0537   8.3267   2.0253 2.291469 2.283043 
1 1 1   23    7   31 o   7.7343   0.9552   63.764   14.406   56.315   19.933   71.910   20.845   7.1792   1.4384   8.2893   1.2573 -1.110122 1.910460 
1 1 1   23    7   32 o   14.269   0.6294  208.831   17.959  205.135   25.368  212.545   25.428   14.140   0.8970   14.398   0.8830 -0.2587986 1.258727 
1 1 1   23    7   33 o   2.8886   0.9283 -10.5853   12.098 -21.4109   17.327  -0.2871   16.899   2.5341   1.2116   3.2431   1.4068 -0.7089992 1.856622 
1 1 1   23    7   34 o   7.5851   0.9320   62.366   13.845   61.800   19.201   62.978   19.982   7.6156   1.2606   7.5547   1.3731 0.6084061E-01 1.864013 
1 1 1   23    7   35 o   2.5661   0.8572 -18.3197   11.854  -7.7352   16.418 -29.8484   17.134   2.8458   1.2988   2.2865   1.1190 0.5592163 1.714342 
1 1 1   23    7   36 f   4.4005   1.0740   19.598   12.218   31.756   17.502   8.0399   17.065   5.2056   1.5589   3.5954   1.4777 1.610240 2.147962 
1 1 1   23    7   37 o   5.3957   1.1356   34.805   13.159   31.478   17.954   38.667   19.344   5.1390   1.5871   5.6523   1.6247 -0.5132694 2.271260 
1 1 1   23    7   38 o   5.5686   1.1179   37.309   13.079   29.704   17.358   47.298   19.893   4.9447   1.5657   6.1925   1.5961 -1.247859 2.235832 
1 1 1   23    7   39 o   4.0553   1.1132   17.296   12.814   16.137   16.903   18.863   19.649   3.9324   1.5174   4.1781   1.6293 -0.2457604 2.226481 
1 1 1   23    8    0 o   19.656   0.5255  387.586   20.655  387.400   28.953  387.779   29.475   19.652   0.7366   19.660   0.7496 -0.8527756E-02 1.050990 
1 1 1   23    8    1 o   11.205   0.6298  126.186   14.108  128.481   19.794  123.816   20.112   11.309   0.8751   11.100   0.9059 0.2089872 1.259559 
1 1 1   23    8    2 o   21.062   0.5295  445.018   22.304  437.713   31.299  452.556   31.793   20.886   0.7493   21.237   0.7485 -0.3512363 1.059086 
1 1 1   23    8    3 o   44.771   0.6432  2015.05   57.576  1947.92   81.292  2082.62   81.557   44.019   0.9234   45.523   0.8958 -1.503563 1.286490 
1 1 1   23    8    4 o   13.391   0.6036  180.383   16.145  187.256   22.593  173.210   23.081   13.654   0.8273   13.128   0.8790 0.5257759 1.207141 
1 1 1   23    8    5 o   43.239   0.6344  1879.62   54.863  1885.46   77.519  1873.76   77.657   43.307   0.8950   43.171   0.8994 0.1356506 1.268836 
1 1 1   23    8    6 o   13.651   0.6028  187.218   16.454  192.714   23.453  181.891   23.089   13.849   0.8468   13.453   0.8581 0.3953600 1.205563 
1 1 1   23    8    7 o   18.075   0.5544  328.372   20.020  340.003   28.033  316.265   28.602   18.404   0.7616   17.746   0.8059 0.6581345 1.108824 
1 1 1   23    8    8 o   10.367   0.6862  108.255   14.213  113.149   19.997  103.258   20.204   10.606   0.9427   10.128   0.9974 0.4776945 1.372418 
1 1 1   23    8    9 o   22.081   0.5492  489.924   24.237  507.897   34.111  471.599   34.445   22.492   0.7583   21.669   0.7948 0.8228245 1.098493 
1 1 1   23    8   10 o   33.499   0.5778  1127.84   38.704  1100.03   54.598  1155.92   54.873   33.082   0.8252   33.915   0.8090 -0.8334045 1.155583 
1 1 1   23    8   11 o   4.2976   1.0841   15.698   12.032   9.1012   17.316   21.856   16.731   3.8817   1.5250   4.7135   1.5413 -0.8318260 2.168232 
1 1 1   23    8   12 o   20.681   0.5486  429.984   22.676  449.094   32.130  411.019   32.007   21.141   0.7599   20.220   0.7915 0.9201450 1.097218 
1 1 1   23    8   13 o   18.495   0.5616  343.862   20.749  323.275   29.208  364.835   29.480   17.934   0.8143   19.056   0.7735 -1.122690 1.123149 
1 1 1   23    8   14 o   14.440   0.6007  210.026   17.287  232.070   24.594  188.502   24.302   15.193   0.8094   13.686   0.8879 1.507632 1.201408 
1 1 1   23    8   15 o   8.9906   0.7807   81.920   14.014   86.314   19.647   77.369   19.994   9.2403   1.0631   8.7410   1.1437 0.4993086 1.561488 
1 1 1   23    8   16 o   9.9512   0.7330  100.785   14.411  119.252   20.459   82.598   20.303   10.872   0.9409   9.0308   1.1241 1.840850 1.465942 
1 1 1   23    8   17 o   11.409   0.6835  131.644   15.570  136.876   21.709  126.102   22.343   11.647   0.9320   11.171   1.0001 0.4754143 1.367015 
1 1 1   23    8   18 o   6.1384   0.8755   36.762   13.119  -7.1547   18.211   84.129   18.913   3.1579   1.4110   9.1189   1.0370 -5.960929 1.751079 
1 1 1   23    8   19 o   4.7193   1.1333   21.300   12.797   23.972   18.324   18.755   17.879   4.9134   1.6133   4.5253   1.5921 0.3880215 2.266572 
1 1 1   23    8   20 o   5.4944   0.9674   29.883   12.681   3.7436   18.132   54.904   17.740   3.6402   1.5122   7.3487   1.2070 -3.708542 1.934855 
1 1 1   23    8   21 o   10.812   0.8498  116.272   17.604  110.178   21.709  127.974   30.084   10.430   1.0407   11.194   1.3437 -0.7638397 1.699619 
1 1 1   23    8   22 f   28.909   0.7049  852.116   38.388  863.946   47.174  828.925   66.051   29.271   0.8058   28.547   1.1569 0.7241135 1.409836 
1 1 1   23    8   23 o   18.078   0.8227  332.748   29.743  328.250   42.169  337.201   41.957   17.954   1.1744   18.203   1.1525 -0.2491913 1.645391 
1 1 1   23    8   24 o   16.437   0.8453  275.773   27.768  289.523   39.487  262.323   39.056   16.849   1.1718   16.025   1.2186 0.8236752 1.690607 
1 1 1   23    8   25 o   10.202   1.1121  106.093   22.691   0.0000   0.0000  106.093   22.691  ?   ?    10.202   1.1121      ?      ? 
1 1 1   23    8   26 o   14.719   0.8956  219.568   26.364   0.0000   0.0000  219.568   26.364  ?   ?    14.719   0.8956      ?      ? 
1 1 1   23    8   27 o   10.495   1.0847  114.743   22.730  105.949   31.597  124.176   32.724   10.069   1.5691   10.921   1.4982 -0.8525438 2.169447 
1 1 1   23    8   28 o   7.8536   1.1717   70.158   16.896   76.646   20.429   56.110   30.060   8.6268   1.1840   7.0803   2.0223 1.546547 2.343408 
1 1 1   23    8   29 o   11.125   0.9123  130.585   18.712  133.800   22.672  123.714   33.141   11.432   0.9916   10.819   1.5316 0.6125460 1.824596 
1 1 1   23    8   30 o   12.746   0.8291  166.133   19.951  161.638   24.351  175.311   34.797   12.558   0.9695   12.933   1.3452 -0.3755112 1.658195 
1 1 1   23    8   31 o   13.513   0.6601  187.852   17.793  201.651   25.060  173.824   25.268   14.029   0.8932   12.996   0.9721 1.032661 1.320124 
1 1 1   23    8   32 o   7.5585   0.9668   62.448   14.092   50.058   20.227   74.136   19.645   6.6959   1.5422   8.4211   1.1664 -1.725184 1.933650 
1 1 1   23    8   33 o   7.8216   0.9411   67.287   14.041   50.858   20.044   83.118   19.675   6.7280   1.5248   8.9152   1.1035 -2.187131 1.882225 
1 1 1   23    8   34 o   10.351   0.7154  111.871   14.804  111.064   20.607  112.732   21.282   10.319   0.9986   10.384   1.0247 -0.6577396E-01 1.430804 
1 1 1   23    8   35 o   5.2055   1.1164   31.300   12.895   39.045   18.285   23.636   18.188   5.7782   1.5501   4.6328   1.6071 1.145483 2.232885 
1 1 1   23    8   36 o   7.2140   0.9807   59.402   13.747   70.796   19.261   47.571   19.628   8.0820   1.1916   6.3460   1.5579 1.735988 1.961411 
1 1 1   23    8   37 o   3.9679   1.0962   14.292   12.621   10.683   17.239   18.461   18.529   3.7098   1.5000   4.2259   1.5989 -0.5161226 2.192341 
1 1 1   23    8   38 o   7.1692   1.0266   61.218   14.111   61.960   18.803   60.262   21.352   7.3074   1.3358   7.0310   1.5592 0.2763400 2.053210 
1 1 1   23    8   39 o   4.7114   1.1918   22.742   14.878   47.172   24.052   7.6006   18.935   5.8704   1.8410   3.5524   1.5142 2.317985 2.383659 
1 1 1   23    9    0 o   23.922   0.5255  574.080   25.135  557.071   35.297  591.578   35.801   23.562   0.7490   24.282   0.7372 -0.7200813 1.050947 
1 1 1   23    9    1 o   8.9031   0.7176   79.711   12.767   75.156   17.801   84.535   18.320   8.6406   1.0301   9.1657   0.9994 -0.5250702 1.435240 
1 1 1   23    9    2 o   6.8156   0.9249   50.247   12.193   24.872   17.271   75.461   17.215   4.9718   1.5601   8.6594   0.9940 -3.687602 1.849894 
1 1 1   23    9    3 o   37.896   0.5946  1443.04   45.061  1464.01   63.516  1421.79   63.939   38.175   0.8319   37.617   0.8499 0.5582428 1.189253 
1 1 1   23    9    4 o   8.5329   0.8194   76.536   13.098   97.664   18.292   54.303   18.764   9.8540   0.9282   7.2117   1.3506 2.642329 1.638770 
1 1 1   23    9    5 o   18.358   0.5453  338.317   20.007  321.191   28.073  355.993   28.521   17.885   0.7848   18.832   0.7573 -0.9467030 1.090592 
1 1 1   23    9    6 o   28.763   0.5490  830.788   31.567  802.831   44.604  858.844   44.682   28.276   0.7887   29.250   0.7638 -0.9735088 1.097936 
1 1 1   23    9    7 o   32.628   0.5700  1069.19   37.198  1068.27   52.488  1070.12   52.726   32.615   0.8047   32.642   0.8076 -0.2771378E-01 1.140067 
1 1 1   23    9    8 o   22.403   0.5418  504.221   24.261  516.210   34.016  491.807   34.612   22.676   0.7500   22.130   0.7820 0.5462322 1.083564 
1 1 1   23    9    9 o   20.361   0.5481  416.814   22.287  390.376   31.485  443.363   31.552   19.711   0.7987   21.012   0.7508 -1.300997 1.096195 
1 1 1   23    9   10 o   25.993   0.5499  678.890   28.583  667.338   40.157  690.753   40.694   25.769   0.7792   26.218   0.7761 -0.4487114 1.099723 
1 1 1   23    9   11 o   4.5153   1.0981   19.030   12.030   21.069   16.698   16.829   17.347   4.6516   1.5407   4.3789   1.5652 0.2727199 2.196266 
1 1 1   23    9   12 o   18.954   0.5592  361.181   21.158  390.578   30.136  332.607   29.711   19.718   0.7642   18.190   0.8167 1.527956 1.118467 
1 1 1   23    9   13 o   8.1128   0.8887   68.791   13.593   47.985   18.996   90.621   19.458   6.7458   1.4511   9.4799   1.0263 -2.734134 1.777329 
1 1 1   23    9   14 o   12.631   0.6424  161.406   16.086  135.857   22.578  187.749   22.926   11.605   0.9728   13.657   0.8393 -2.052687 1.284813 
1 1 1   23    9   15 o   9.3495   0.7532   88.769   13.990  100.612   19.811   76.989   19.759   9.9810   0.9924   8.7180   1.1332 1.263057 1.506340 
1 1 1   23    9   16 o   19.715   0.5594  391.666   22.030  373.027   31.377  409.786   30.937   19.248   0.8151   20.182   0.7664 -0.9340534 1.118827 
1 1 1   23    9   17 o   5.5599   1.0904   32.646   12.572   35.156   17.823   30.161   17.736   5.7551   1.5243   5.3646   1.5597 0.3905101 2.180844 
1 1 1   23    9   18 o   14.776   0.6133  219.968   18.116  214.074   25.152  226.323   26.116   14.572   0.8631   14.981   0.8716 -0.4098806 1.226603 
1 1 1   23    9   19 o   21.361   0.5623  459.996   23.993  434.435   33.980  485.409   33.882   20.765   0.8182   21.958   0.7715 -1.193562 1.124589 
1 1 1   23    9   20 o   10.086   0.7514  103.671   14.993   85.928   21.117  121.707   21.291   9.1996   1.1477   10.972   0.9702 -1.772669 1.502840 
1 1 1   23    9   21 f   31.126   0.8157  976.684   50.780  976.684   50.780   0.0000   0.0000   31.126   0.8157  ?   ?       ?      ? 
1 1 1   23    9   22 o   24.805   0.6668  601.352   31.650  554.481   38.789  694.731   54.749   23.442   0.8273   26.169   1.0461 -2.727596 1.333687 
1 1 1   23    9   23 o   15.623   0.8709  248.962   27.203  241.578   37.926  256.786   39.041   15.384   1.2326   15.861   1.2307 -0.4773388 1.741842 
1 1 1   23    9   24 o   13.265   1.2868  180.415   34.138   0.0000   0.0000  180.415   34.138  ?   ?    13.265   1.2868      ?      ? 
1 1 1   23    9   25 o   6.8986   1.5378   51.196   20.676   0.0000   0.0000   51.196   20.676  ?   ?    6.8986   1.5378      ?      ? 
1 1 1   23    9   26 o   17.494   0.8418  309.838   29.454   0.0000   0.0000  309.838   29.454  ?   ?    17.494   0.8418      ?      ? 
1 1 1   23    9   27 o   20.201   0.8434  419.089   34.065  407.868   47.575  430.895   48.800   19.923   1.1940   20.479   1.1915 -0.5558281 1.686738 
1 1 1   23    9   28 o   7.3998   1.2447   59.860   16.954   59.040   20.147   61.850   31.382   7.4083   1.4113   7.3914   2.0507 0.1686096E-01 2.489449 
1 1 1   23    9   29 o   6.6724   1.2838   44.401   16.647   34.198   19.898   68.200   30.390   5.5959   1.6591   7.7489   1.9597 -2.153012 2.567661 
1 1 1   23    9   30 o   5.9643   1.2837   37.609   15.944   33.043   19.471   46.904   27.778   5.4878   1.6445   6.4408   1.9717 -0.9529657 2.567440 
1 1 1   23    9   31 o   9.1984   0.8162   88.727   14.910   97.600   20.731   79.220   21.460   9.7046   1.0681   8.6923   1.2344 1.012368 1.632376 
1 1 1   23    9   32 o   2.9659   0.9450  -8.3692   12.041 -16.2685   16.694   0.1977   17.385   2.6192   1.2336   3.3126   1.4319 -0.6934361 1.890033 
1 1 1   23    9   33 f   5.7940   1.0858   38.036   12.858   43.014   18.111   32.977   18.259   6.1827   1.4836   5.4052   1.5857 0.7775445 2.171522 
1 1 1   23    9   34 o   4.1220   1.1038   13.632   12.792   24.349   19.302   5.2382   17.083   4.7519   1.6552   3.4921   1.4606 1.259767 2.207532 
1 1 1   23    9   35 o   3.1400   0.9738  -0.5844   11.733  -2.1098   16.424   1.0056   16.767   3.0557   1.3541   3.2242   1.4000 -0.1684523 1.947691 
1 1 1   23    9   36 o   3.6006   1.0781   0.0786   13.010   19.947   22.927  -9.3574   15.800   4.5011   1.7587   2.7001   1.2475 1.800980 2.156240 
1 1 1   23    9   37 o   3.2185   1.0091  -5.9791   14.239 -31.8842   22.872   10.415   18.195   2.7070   1.3178   3.7300   1.5286 -1.023029 2.018234 
1 1 1   23    9   38 o   4.7034   1.2156   26.890   15.304   17.413   24.600   32.872   19.547   4.2964   1.7710   5.1104   1.6657 -0.8140049 2.431235 
1 1 1   23   10    0 o   13.541   0.5727  184.307   15.494  187.997   21.548  180.358   22.295   13.683   0.7874   13.399   0.8319 0.2840757 1.145467 
1 1 1   23   10    1 o   11.362   0.6246  129.974   14.167  133.694   19.616  125.919   20.481   11.535   0.8503   11.190   0.9152 0.3447008 1.249212 
1 1 1   23   10    2 o   33.934   0.5677  1156.38   38.529  1138.92   54.211  1174.21   54.770   33.674   0.8049   34.193   0.8009 -0.5184326 1.135498 
1 1 1   23   10    3 o   20.945   0.5310  440.455   22.240  444.652   31.200  436.119   31.711   21.048   0.7412   20.843   0.7607 0.2049637 1.062067 
1 1 1   23   10    4 o   16.266   0.5540  265.681   17.997  246.673   25.233  285.362   25.675   15.672   0.8050   16.860   0.7614 -1.188121 1.108070 
1 1 1   23   10    5 o   13.320   0.5964  178.516   15.799  155.254   22.108  202.797   22.587   12.428   0.8894   14.211   0.7947 -1.783379 1.192731 
1 1 1   23   10    6 o   21.882   0.5330  480.717   23.323  468.174   32.950  493.310   33.016   21.595   0.7629   22.169   0.7446 -0.5741787 1.066076 
1 1 1   23   10    7 o   17.734   0.5501  315.874   19.511  315.909   27.670  315.838   27.515   17.735   0.7801   17.734   0.7758 0.1558304E-02 1.100169 
1 1 1   23   10    8 o   5.9458   0.9643   36.823   11.973   18.845   16.832   55.236   17.034   4.4971   1.5469   7.3944   1.1518 -2.897285 1.928593 
1 1 1   23   10    9 o   26.718   0.5500  717.511   29.384  727.011   41.447  707.910   41.666   26.897   0.7705   26.539   0.7850 0.3581409 1.099914 
1 1 1   23   10   10 o   27.976   0.5548  786.601   31.041  770.552   43.620  803.067   44.183   27.687   0.7877   28.266   0.7816 -0.5792580 1.109668 
1 1 1   23   10   11 o   11.106   0.6870  124.806   15.151  141.927   21.441  107.730   21.412   11.875   0.9027   10.336   1.0358 1.539512 1.373973 
1 1 1   23   10   12 o   48.362   0.6811  2356.10   65.873  2376.43   93.117  2335.75   93.199   48.572   0.9585   48.151   0.9678 0.4209290 1.362123 
1 1 1   23   10   13 o   20.613   0.5508  427.255   22.704  433.009   32.153  421.535   32.064   20.752   0.7747   20.474   0.7830 0.2779980 1.101504 
1 1 1   23   10   14 o   24.819   0.5506  619.879   27.323  602.253   38.642  637.502   38.640   24.464   0.7898   25.174   0.7674 -0.7101421 1.101235 
1 1 1   23   10   15 o   14.615   0.5974  215.143   17.460  216.151   24.775  214.148   24.609   14.648   0.8457   14.581   0.8439 0.6780148E-01 1.194708 
1 1 1   23   10   16 f   16.558   0.5873  276.351   19.439  283.631   27.308  268.872   27.678   16.782   0.8136   16.335   0.8472 0.4473133 1.174630 
1 1 1   23   10   17 o   5.8647   1.0698   36.607   12.701   31.433   18.040   41.692   17.886   5.4662   1.5683   6.2633   1.4555 -0.7970805 2.139692 
1 1 1   23   10   18 o   11.203   0.6852  127.030   15.314  116.913   21.664  137.133   21.651   10.752   1.0075   11.654   0.9289 -0.9025230 1.370329 
1 1 1   23   10   19 o   13.645   0.7635  180.266   19.697  164.583   23.782  214.523   35.147   12.765   0.9315   14.525   1.2099 -1.759266 1.526967 
1 1 1   23   10   20 o   20.777   0.7098  441.274   27.511  449.504   33.543  424.361   48.085   21.122   0.7940   20.432   1.1767 0.6902027 1.419539 
1 1 1   23   10   21 o   6.9414   1.1800   48.979   15.788   39.950   19.722   65.088   26.343   6.1088   1.5965   7.7739   1.7380 -1.665087 2.359931 
1 1 1   23   10   22 o   13.084   0.7960  174.384   19.985  175.205   25.016  172.936   33.228   13.157   0.9507   13.010   1.2770 0.1476440 1.592026 
1 1 1   23   10   23 o   13.946   0.8944  199.026   24.898  215.833   35.598  182.929   34.836   14.533   1.2248   13.360   1.3038 1.172627 1.788799 
1 1 1   23   10   24 o   9.5583   1.1182   93.151   21.376   0.0000   0.0000   93.151   21.376  ?   ?    9.5583   1.1182      ?      ? 
1 1 1   23   10   25 o   16.464   0.8543  274.390   28.132   0.0000   0.0000  274.390   28.132  ?   ?    16.464   0.8543      ?      ? 
1 1 1   23   10   26 o   11.379   1.0340  132.010   23.531   0.0000   0.0000  132.010   23.531  ?   ?    11.379   1.0340      ?      ? 
1 1 1   23   10   27 o   5.6538   1.4325   31.169   20.534   28.751   28.148   33.921   30.022   5.4870   1.9897   5.8206   2.0614 -0.3336215 2.864998 
1 1 1   23   10   28 o   20.843   0.7279  448.737   27.992  454.233   33.787  436.707   49.985   21.151   0.7987   20.535   1.2171 0.6160965 1.455749 
1 1 1   23   10   29 o   5.6072   1.2281   35.687   15.508   42.978   18.698   19.620   27.757   6.2539   1.5117   4.9605   1.9360 1.293366 2.456247 
1 1 1   23   10   30 o   7.7258   1.2214   72.196   18.167   85.092   22.339   47.013   31.218   9.0174   1.2387   6.4343   2.1054 2.583125 2.442739 
1 1 1   23   10   31 o   4.8772   1.0891   21.863   13.531   43.415   19.632   2.3615   18.675   6.2245   1.5756   3.5299   1.5041 2.694692 2.178267 
1 1 1   23   10   32 o   3.5522   1.0789   1.7191   13.815 -11.4422   23.914   8.3125   16.926   3.4191   1.5632   3.6852   1.4876 -0.2661285 2.157877 
1 1 1   23   10   33 o   7.9660   1.1367   80.089   16.711   47.037   28.437   97.526   20.654   6.2853   2.0055   9.6467   1.0705 -3.361359 2.273309 
1 1 1   23   10   34 o   9.1535   0.9845   92.434   16.408   94.289   28.610   91.525   20.029   9.0128   1.6479   9.2942   1.0775 -0.2814112 1.968917 
1 1 1   23   10   35 f   5.0900   1.1937   25.351   14.259   48.432   24.262   13.172   17.624   6.2619   1.8253   3.9181   1.5388 2.343801 2.387344 
1 1 1   23   10   36 o   3.6911   0.9651   3.9611   13.121 -47.9193   23.231   28.267   15.901   2.4738   1.2278   4.9083   1.4895 -2.434535 1.930291 
1 1 1   23   10   37 o   3.4615   0.9319  -5.5059   11.476 -31.8743   15.226   29.178   17.462   2.0193   1.0008   4.9038   1.5723 -2.884536 1.863743 
1 1 1   23   10   38 o   6.1918   1.0209   44.990   13.224   26.383   17.653   68.785   19.963   4.6325   1.5845   7.7510   1.2877 -3.118469 2.041763 
1 1 1   23   11    0 o   28.505   0.5345  815.547   30.470  805.758   42.797  825.611   43.392   28.332   0.7553   28.679   0.7565 -0.3467293 1.069008 
1 1 1   23   11    1 o   22.932   0.5221  527.975   23.937  537.237   33.609  518.440   34.099   23.138   0.7263   22.727   0.7502 0.4110470 1.044166 
1 1 1   23   11    2 o   21.948   0.5262  483.296   23.092  471.972   32.350  495.057   32.971   21.685   0.7459   22.210   0.7423 -0.5243912 1.052303 
1 1 1   23   11    3 o   18.237   0.5376  333.904   19.561  304.187   27.373  364.917   27.963   17.406   0.7863   19.069   0.7332 -1.663525 1.075132 
1 1 1   23   11    4 o   22.189   0.5308  494.156   23.536  466.600   33.008  522.657   33.569   21.558   0.7655   22.820   0.7355 -1.261736 1.061617 
1 1 1   23   11    5 o   11.675   0.6319  137.118   14.747  131.735   20.849  142.509   20.863   11.444   0.9109   11.906   0.8762 -0.4613533 1.263888 
1 1 1   23   11    6 o   13.897   0.5860  194.398   16.190  168.048   22.627  222.039   23.174   12.926   0.8752   14.867   0.7794 -1.940906 1.171949 
1 1 1   23   11    7 f   7.9069   0.8257   63.173   13.002   55.659   18.088   71.208   18.703   7.4166   1.2194   8.3971   1.1137 -0.9804502 1.651413 
1 1 1   23   11    8 o   11.929   0.6376  143.240   15.197  142.427   20.988  144.137   22.035   11.896   0.8822   11.963   0.9210 -0.6773567E-01 1.275299 
1 1 1   23   11    9 o   26.443   0.5483  702.722   28.993  689.530   40.905  716.041   41.101   26.192   0.7808   26.693   0.7699 -0.5006580 1.096552 
1 1 1   23   11   10 o   21.036   0.5473  444.588   23.024  439.092   32.493  450.129   32.629   20.905   0.7771   21.167   0.7707 -0.2619400 1.094523 
1 1 1   23   11   11 o   24.371   0.5497  596.978   26.775  570.131   37.779  624.073   37.953   23.818   0.7931   24.924   0.7614 -1.106152 1.099404 
1 1 1   23   11   12 o   5.0205   1.0738   24.995   12.203   14.524   16.977   36.185   17.551   4.1959   1.5416   5.8451   1.4953 -1.649189 2.147670 
1 1 1   23   11   13 o   34.835   0.5896  1222.10   41.075  1237.60   57.968  1206.47   58.211   35.059   0.8267   34.611   0.8409 0.4478531 1.179252 
1 1 1   23   11   14 o   11.668   0.6558  137.342   15.300  133.309   21.585  141.415   21.690   11.494   0.9390   11.841   0.9159 -0.3468523 1.311681 
1 1 1   23   11   15 o   11.010   0.6960  122.132   15.283  110.102   21.071  135.488   22.201   10.436   1.0095   11.583   0.9583 -1.146945 1.391914 
1 1 1   23   11   16 o   8.4069   0.8360   72.140   13.939   82.710   19.709   61.562   19.717   9.0358   1.0906   7.7780   1.2675 1.257848 1.672073 
1 1 1   23   11   17 o   5.5817   1.1116   32.908   12.938   33.215   18.313   32.601   18.282   5.6055   1.5706   5.5580   1.5735 0.4750729E-01 2.223237 
1 1 1   23   11   18 o   7.3557   0.9578   56.222   13.778   51.886   19.475   60.567   19.496   6.9991   1.4393   7.7122   1.2640 -0.7131104 1.915523 
1 1 1   23   11   19 o   5.5872   1.1205   32.869   13.284   25.653   18.799   40.066   18.773   5.0464   1.6327   6.1280   1.5350 -1.081565 2.240982 
1 1 1   23   11   20 o   2.0347   0.7278 -54.8825   12.753 -50.8117   15.596 -63.0987   22.157   1.8074   0.9122   2.2621   1.1343 -0.4546376 1.455571 
1 1 1   23   11   21 o   11.537   0.8814  140.751   18.800  150.286   23.094  122.017   32.369   12.187   0.9475   10.888   1.4865 1.299102 1.762803 
1 1 1   23   11   22 o   7.6535   1.1387   62.593   16.371   62.344   20.537   63.026   27.112   7.6840   1.3874   7.6229   1.8061 0.6117439E-01 2.277433 
1 1 1   23   11   23 o   27.573   0.8022  775.653   44.220  754.818   62.732  796.231   62.343   27.196   1.1533   27.950   1.1153 -0.7543793 1.604374 
1 1 1   23   11   24 o   14.525   0.8900  213.678   25.854   0.0000   0.0000  213.678   25.854  ?   ?    14.525   0.8900      ?      ? 
1 1 1   23   11   25 o   9.3457   1.1660   89.439   21.794   0.0000   0.0000   89.439   21.794  ?   ?    9.3457   1.1660      ?      ? 
1 1 1   23   11   26 f   11.180   1.0368  127.619   23.183   0.0000   0.0000  127.619   23.183  ?   ?    11.180   1.0368      ?      ? 
1 1 1   23   11   27 o   7.6262   2.0347   65.914   31.608   0.0000   0.0000   65.914   31.608  ?   ?    7.6262   2.0347      ?      ? 
1 1 1   23   11   28 o   7.8573   1.2387   69.416   18.429   73.278   22.580   61.711   31.893   8.3705   1.3488   7.3441   2.0780 1.026411 2.477329 
1 1 1   23   11   29 o   8.3319   1.2712   78.110   20.619   64.747   28.798   92.167   29.535   7.5317   1.9092   9.1320   1.6790 -1.600351 2.542441 
1 1 1   23   11   30 o   5.2187   1.3531   26.977   18.489   27.876   25.956   26.051   26.343   5.2618   1.9102   5.1755   1.9170 0.8632851E-01 2.706249 
1 1 1   23   11   31 o   3.2718   1.0559 -12.1544   14.095   0.5661   25.317 -17.8684   16.968   3.9435   1.7163   2.6000   1.2304 1.343474 2.111758 
1 1 1   23   11   32 f   4.1035   1.1478   11.428   14.791  -6.3207   24.534   21.564   18.539   3.6200   1.6261   4.5871   1.6204 -0.9671295 2.295613 
1 1 1   23   11   33 o   4.7153   1.2232   21.086   14.750   30.909   24.300   15.355   18.560   5.2728   1.8560   4.1578   1.5937 1.114974 2.446319 
1 1 1   23   11   34 f   5.1139   1.0466   26.436   13.178   52.747   19.519   4.3945   17.865   6.7554   1.4851   3.4724   1.4752 3.282984 2.093297 
1 1 1   23   11   35 o   9.0739   0.8700   93.193   14.610   64.846   21.048  119.551   20.297   7.5004   1.4556   10.647   0.9531 -3.146909 1.739922 
1 1 1   23   11   36 o   3.2812   0.9967   3.0214   11.885   7.1521   16.251  -1.7281   17.426   3.4467   1.4317   3.1157   1.3870 0.3310466 1.993384 
1 1 1   23   11   37 o   5.9452   1.0906   43.395   13.038   43.246   17.559   43.579   19.464   5.9779   1.4772   5.9126   1.6049 0.6525660E-01 2.181262 
1 1 1   23   11   38 o   4.0199   1.0765   16.915   11.953   11.222   15.947   24.216   18.058   3.5795   1.4443   4.4603   1.5967 -0.8807640 2.152995 
1 1 1   23   12    0 o   28.117   0.5324  793.379   29.937  780.745   41.987  806.443   42.696   27.889   0.7527   28.345   0.7532 -0.4552212 1.064832 
1 1 1   23   12    1 o   33.187   0.5619  1106.34   37.256  1039.23   52.403  1174.93   52.977   32.165   0.8146   34.208   0.7743 -2.042950 1.123897 
1 1 1   23   12    2 o   10.149   0.6636  103.792   13.448  109.758   18.906   97.683   19.132   10.447   0.9049   9.8514   0.9710 0.5956125 1.327286 
1 1 1   23   12    3 o   26.388   0.5363  699.154   28.302  687.561   39.847  710.957   40.205   26.167   0.7614   26.609   0.7555 -0.4423409 1.072612 
1 1 1   23   12    4 o   29.687   0.5490  885.356   32.594  870.644   46.066  900.105   46.124   29.439   0.7824   29.935   0.7704 -0.4960270 1.098041 
1 1 1   23   12    5 o   8.6356   0.7514   75.356   12.952   80.287   18.254   70.357   18.380   8.9233   1.0229   8.3478   1.1009 0.5754557 1.502713 
1 1 1   23   12    6 o   10.059   0.6917  101.897   13.910   97.967   19.351  106.099   20.008   9.8584   0.9815   10.260   0.9750 -0.4015446 1.383467 
1 1 1   23   12    7 o   23.705   0.5361  564.883   25.369  522.089   35.638  608.844   36.120   22.791   0.7819   24.619   0.7336 -1.828369 1.072114 
1 1 1   23   12    8 o   7.7502   0.7955   60.686   12.329   62.006   17.432   59.365   17.439   7.8355   1.1124   7.6650   1.1375 0.1704540 1.591056 
1 1 1   23   12    9 o   4.1155   1.0319   12.949   11.302   23.854   16.207   2.6268   15.768   4.8523   1.5095   3.3786   1.4074 1.473702 2.063798 
1 1 1   23   12   10 o   17.974   0.5544  324.728   19.894  300.111   27.887  350.239   28.389   17.277   0.8070   18.670   0.7603 -1.392864 1.108758 
1 1 1   23   12   11 o   22.154   0.5447  493.556   24.117  468.196   33.867  519.645   34.351   21.575   0.7849   22.734   0.7555 -1.159370 1.089397 
1 1 1   23   12   12 o   20.328   0.5570  415.804   22.637  429.944   32.164  401.926   31.865   20.672   0.7780   19.984   0.7973 0.6879349 1.113941 
1 1 1   23   12   13 o   24.731   0.5501  615.421   27.209  621.380   38.584  609.527   38.375   24.851   0.7763   24.612   0.7796 0.2388153 1.100202 
1 1 1   23   12   14 o   6.9429   0.9704   50.879   13.136   65.066   18.575   36.683   18.580   8.0091   1.1596   5.8767   1.5562 2.132447 1.940766 
1 1 1   23   12   15 o   17.544   0.5678  309.934   19.923  305.836   27.975  314.150   28.379   17.427   0.8026   17.662   0.8034 -0.2351704 1.135641 
1 1 1   23   12   16 o   20.102   0.5597  407.109   22.488  389.467   31.815  424.722   31.789   19.663   0.8090   20.540   0.7738 -0.8770256 1.119499 
1 1 1   23   12   17 o   4.4359   1.0613   16.646   12.250   30.149   17.098   2.4033   17.560   5.3509   1.5241   3.5210   1.4774 1.829841 2.122624 
1 1 1   23   12   18 o   20.143   0.5643  408.893   22.722  424.158   32.161  393.679   32.107   20.522   0.7836   19.765   0.8122 0.7563019 1.128576 
1 1 1   23   12   19 o   11.411   0.6884  132.085   15.667  123.602   22.467  140.115   21.857   11.047   1.0169   11.774   0.9282 -0.7272329 1.376788 
1 1 1   23   12   20 o   10.007   0.8849   95.621   16.984   80.362   20.731  126.775   29.621   8.8848   1.1666   11.130   1.3307 -2.244939 1.769705 
1 1 1   23   12   21 o   11.020   0.8281  118.288   17.736  102.129   22.117  147.405   29.688   10.023   1.1033   12.017   1.2353 -1.993587 1.656275 
1 1 1   23   12   22 o   12.046   0.8332  146.977   19.591  142.887   24.964  153.534   31.607   11.854   1.0530   12.237   1.2915 -0.3827772 1.666321 
1 1 1   23   12   23 f   11.218   1.0156  130.314   22.621  111.767   31.736  149.469   32.253   10.381   1.5286   12.056   1.3377 -1.674544 2.031223 
1 1 1   23   12   24 o   7.4880   1.4547   59.898   21.001   0.0000   0.0000   59.898   21.001  ?   ?    7.4880   1.4547      ?      ? 
1 1 1   23   12   25 o   2.6934   1.2689 -18.4296   17.684   0.0000   0.0000 -18.4296   17.684  ?   ?    2.6934   1.2689      ?      ? 
1 1 1   23   12   26 o   7.7561   1.2894   62.333   20.002   0.0000   0.0000   62.333   20.002  ?   ?    7.7561   1.2894      ?      ? 
1 1 1   23   12   27 o   3.9033   1.2057  -1.9059   17.799  -2.1370   24.637  -1.6537   25.743   3.8532   1.6846   3.9534   1.7254 -0.1002409 2.411400 
1 1 1   23   12   28 o   4.2459   1.2667   2.3196   19.189   17.371   26.856 -13.3805   27.428   4.8072   1.8958   3.6845   1.6804 1.122745 2.533380 
1 1 1   23   12   29 o   6.5223   1.3608   48.674   19.254   57.915   26.835   38.867   27.643   7.1110   1.8641   5.9335   1.9830 1.177455 2.721584 
1 1 1   23   12   30 o   4.7894   1.2386   22.261   15.780   28.751   19.926   11.344   25.844   5.1530   1.6819   4.4257   1.8187 0.7272568 2.477157 
1 1 1   23   12   31 o   3.4445   0.9791  -6.8748   12.332   22.268   18.540 -29.9981   16.514   4.6482   1.6220   2.2408   1.0970 2.407351 1.958180 
1 1 1   23   12   32 o   5.1436   1.1010   27.747   12.952   43.964   19.456   14.840   17.356   6.2053   1.5672   4.0819   1.5467 2.123348 2.201971 
1 1 1   23   12   33 o   3.0131   0.9157 -11.7155   12.079 -42.6898   18.046   13.426   16.259   2.1325   1.0623   3.8936   1.4918 -1.761107 1.831390 
1 1 1   23   12   34 o   5.3194   1.1011   33.522   13.162   20.289   19.402   44.803   17.914   4.4249   1.6439   6.2139   1.4653 -1.788948 2.202157 
1 1 1   23   12   35 o   3.3456   0.9908   0.8942   11.899   15.789   17.489 -11.9438   16.237   4.0430   1.5477   2.6482   1.2374 1.394788 1.981559 
1 1 1   23   12   36 o   5.5195   1.0480   35.151   12.690   18.145   17.028   56.394   19.032   4.1232   1.5384   6.9157   1.4234 -2.792463 2.095944 
1 1 1   23   12   37 o   4.0373   1.0483   16.493   12.057   28.014   16.519   3.3592   17.638   4.7744   1.5291   3.3002   1.4344 1.474170 2.096568 
1 1 1   23   13    0 o   4.2607   1.0716   16.039   11.448   13.835   17.628   17.647   15.055   4.2019   1.5658   4.3195   1.4633 -0.1175685 2.143107 
1 1 1   23   13    1 o   12.978   0.5707  169.684   14.773  182.457   20.764  156.589   21.023   13.477   0.7703   12.480   0.8423 0.9973640 1.141433 
1 1 1   23   13    2 f   11.852   0.6028  141.426   14.270  145.594   19.882  136.997   20.493   12.034   0.8261   11.669   0.8781 0.3647213 1.205609 
1 1 1   23   13    3 o   25.800   0.5321  668.629   27.429  629.160   38.466  709.458   39.123   25.023   0.7686   26.577   0.7360 -1.554152 1.064196 
1 1 1   23   13    4 o   10.151   0.6598  103.734   13.390  101.664   18.606  105.957   19.284   10.047   0.9260   10.256   0.9402 -0.2088232 1.319594 
1 1 1   23   13    5 o   14.807   0.5717  220.637   16.917  226.883   23.669  214.114   24.187   15.023   0.7877   14.591   0.8289 0.4329100 1.143477 
1 1 1   23   13    6 o   27.206   0.5428  743.758   29.529  756.648   41.742  730.844   41.780   27.443   0.7605   26.969   0.7746 0.4743481 1.085535 
1 1 1   23   13    7 f   14.359   0.5819  207.314   16.706  211.001   23.478  203.532   23.778   14.489   0.8102   14.228   0.8356 0.2610359 1.163884 
1 1 1   23   13    8 o   15.465   0.5721  240.622   17.677  232.285   25.239  248.652   24.767   15.199   0.8303   15.730   0.7873 -0.5307026 1.144170 
1 1 1   23   13    9 o   10.095   0.6924  102.806   13.971  106.833   19.774   98.792   19.743   10.294   0.9605   9.8956   0.9976 0.3981247 1.384818 
1 1 1   23   13   10 o   11.222   0.6569  127.018   14.743  126.270   20.943  127.752   20.757   11.189   0.9359   11.256   0.9221 -0.6688499E-01 1.313830 
1 1 1   23   13   11 o   9.2319   0.7486   86.611   13.727   97.800   19.363   75.306   19.463   9.8413   0.9838   8.6225   1.1286 1.218794 1.497188 
1 1 1   23   13   12 o   15.032   0.5930  228.026   17.765  205.138   25.046  251.199   25.201   14.266   0.8778   15.797   0.7976 -1.531450 1.186090 
1 1 1   23   13   13 o   12.668   0.6286  161.717   15.919  155.691   22.203  168.091   22.837   12.424   0.8935   12.911   0.8844 -0.4864178 1.257197 
1 1 1   23   13   14 o   12.256   0.6636  151.733   16.256  156.723   22.918  146.679   23.063   12.461   0.9196   12.051   0.9569 0.4105358 1.327124 
1 1 1   23   13   15 o   6.9309   0.9994   50.808   13.378   50.418   19.242   51.174   18.611   6.8988   1.4411   6.9631   1.3851 -0.6438637E-01 1.998846 
1 1 1   23   13   16 o   15.165   0.6075  233.381   18.231  194.435   25.734  272.622   25.831   13.876   0.9273   16.453   0.7850 -2.577439 1.214917 
1 1 1   23   13   17 o   11.796   0.6926  143.667   15.937  174.492   22.130  110.455   22.971   13.155   0.8411   10.436   1.1006 2.719108 1.385157 
1 1 1   23   13   18 o   12.546   0.6761  158.522   16.929  172.115   24.852  146.752   23.125   13.047   0.9524   12.046   0.9599 1.000594 1.352189 
1 1 1   23   13   19 o   16.743   0.5978  281.670   19.967  310.625   29.318  256.623   27.269   17.544   0.8356   15.943   0.8552 1.601213 1.195647 
1 1 1   23   13   20 o   4.7825   1.1284   13.248   14.556  -7.4836   18.899   43.481   22.823   3.2044   1.4341   6.3607   1.7426 -3.156310 2.256834 
1 1 1   23   13   21 o   13.238   0.9110  180.157   23.993  159.332   33.921  201.007   33.941   12.451   1.3621   14.025   1.2100 -1.573820 1.821944 
1 1 1   23   13   22 f   11.368   1.0500  139.523   22.228   98.215   32.118  177.497   30.794   9.5542   1.7451   13.182   1.1680 -3.627940 2.099939 
1 1 1   23   13   23 o   5.4215   1.3404   28.278   17.946   33.270   26.142   23.829   24.680   5.7209   1.9283   5.1222   1.8622 0.5986786 2.680701 
1 1 1   23   13   24 o   5.9007   1.5993   37.662   19.345   0.0000   0.0000   37.662   19.345  ?   ?    5.9007   1.5993      ?      ? 
1 1 1   23   13   25 o   4.6343   1.6316   20.529   18.782   0.0000   0.0000   20.529   18.782  ?   ?    4.6343   1.6316      ?      ? 
1 1 1   23   13   26 o   5.1826   1.6703   28.328   19.688   0.0000   0.0000   28.328   19.688  ?   ?    5.1826   1.6703      ?      ? 
1 1 1   23   13   27 o   4.6999   1.2731   8.6256   18.626 -15.0441   25.001   38.151   27.923   3.4485   1.5846   5.9513   1.9930 -2.502832 2.546124 
1 1 1   23   13   28 o   13.310   0.8843  198.850   21.352  228.844   26.670  145.306   35.633   14.956   0.8916   11.665   1.5274 3.290668 1.768568 
1 1 1   23   13   29 o   7.8533   1.1045   62.153   16.882   35.815   21.271  106.975   27.749   5.6664   1.7235   10.040   1.3819 -4.373728 2.209090 
1 1 1   23   13   30 o   4.4782   1.1966   17.262   15.432   26.826   19.478   1.1361   25.293   4.9962   1.6644   3.9602   1.7195 1.036006 2.393111 
1 1 1   23   13   31 o   3.2325   0.9976  -4.4617   12.549   8.0520   18.695 -14.7244   16.930   3.7837   1.5499   2.6814   1.2563 1.102247 1.995151 
1 1 1   23   13   32 o   4.3655   1.0277   16.385   12.723  -7.5224   18.873   36.303   17.227   3.0929   1.4042   5.6381   1.5011 -2.545183 2.055444 
1 1 1   23   13   33 o   4.5569   1.1235   22.521   12.628   27.056   18.417   18.498   17.348   4.8644   1.6184   4.2494   1.5588 0.6150002 2.246977 
1 1 1   23   13   34 o   4.5067   1.0834   20.888   12.225   33.780   18.209   10.307   16.496   5.3364   1.5882   3.6770   1.4741 1.659361 2.166894 
1 1 1   23   13   35 o   4.1466   1.0810   16.638   12.308   27.415   17.980   7.1352   16.885   4.8051   1.5991   3.4881   1.4550 1.317030 2.161936 
1 1 1   23   13   36 o   6.0700   0.9834   46.173   13.040   69.165   17.650   18.540   19.350   7.9398   1.1115   4.2003   1.6227 3.739433 1.966894 
1 1 1   23   13   37 o   3.6462   1.0308   10.361   12.217   20.762   16.383  -2.6691   18.338   4.2091   1.5192   3.0834   1.3935 1.125637 2.061525 
1 1 1   23   14    0 o   10.228   0.8049  109.406   15.238   95.500   26.281  116.448   18.702   9.6981   1.3550   10.757   0.8693 -1.058957 1.609833 
1 1 1   23   14    1 o   35.533   0.7282  1308.82   48.129  1174.45   82.984  1376.94   59.082   34.058   1.2183   37.008   0.7982 -2.949955 1.456490 
1 1 1   23   14    2 o   29.131   0.6769  869.249   37.010  812.932   63.481  898.248   45.553   28.363   1.1191   29.898   0.7618 -1.534824 1.353764 
1 1 1   23   14    3 o   17.333   0.6501  299.484   21.398  312.197   36.878  293.031   26.273   17.590   1.0483   17.077   0.7693 0.5131664 1.300243 
1 1 1   23   14    4 o   22.202   0.5328  495.019   23.655  500.222   33.873  490.067   33.048   22.315   0.7590   22.089   0.7481 0.2262516 1.065664 
1 1 1   23   14    5 f   21.555   0.5395  466.468   23.249  483.584   33.275  450.142   32.497   21.942   0.7583   21.168   0.7676 0.7734375 1.078953 
1 1 1   23   14    6 o   29.240   0.5526  859.186   32.314  850.862   45.746  867.476   45.652   29.098   0.7861   29.382   0.7769 -0.2843723 1.105187 
1 1 1   23   14    7 o   24.577   0.5401  607.528   26.520  575.524   37.495  639.563   37.514   23.925   0.7836   25.228   0.7435 -1.302767 1.080177 
1 1 1   23   14    8 o   9.5502   0.7244   92.249   13.794  101.268   19.615   83.425   19.401   10.017   0.9791   9.0836   1.0679 0.9331074 1.448827 
1 1 1   23   14    9 o   18.278   0.5515  336.399   20.138  354.092   28.443  318.616   28.515   18.763   0.7579   17.792   0.8013 0.9707642 1.103013 
1 1 1   23   14   10 o   20.699   0.5436  431.040   22.504  432.594   31.885  429.498   31.765   20.736   0.7688   20.662   0.7687 0.7431221E-01 1.087188 
1 1 1   23   14   11 o   29.162   0.5601  856.063   32.667  847.592   46.292  864.464   46.104   29.017   0.7977   29.307   0.7866 -0.2900696 1.120279 
1 1 1   23   14   12 o   21.009   0.5496  444.253   23.092  446.465   32.659  442.042   32.654   21.061   0.7753   20.956   0.7791 0.1052551 1.099164 
1 1 1   23   14   13 o   13.174   0.6190  175.536   16.256  189.076   22.776  161.475   23.210   13.698   0.8313   12.649   0.9175 1.049688 1.238089 
1 1 1   23   14   14 f   32.031   0.5823  1033.57   37.301  1048.71   53.166  1018.90   52.347   32.261   0.8240   31.800   0.8231 0.4615669 1.164639 
1 1 1   23   14   15 o   8.7309   0.9058   78.641   15.008  104.095   22.082   56.787   20.461   10.134   1.0895   7.3277   1.4475 2.806362 1.811667 
1 1 1   23   14   16 o   14.637   0.6270  218.478   18.159  190.818   26.448  243.147   24.977   13.739   0.9625   15.535   0.8039 -1.795126 1.254068 
1 1 1   23   14   17 o   23.515   0.6836  564.277   30.150  544.598   52.208  574.125   36.931   23.156   1.1273   23.873   0.7735 -0.7170544 1.367148 
1 1 1   23   14   18 o   10.515   0.8691  109.582   17.574  124.320   29.942  101.837   21.705   11.017   1.3590   10.014   1.0837 1.002370 1.738170 
1 1 1   23   14   19 o   16.251   0.7054  262.293   21.742  284.466   37.881  251.402   26.550   16.722   1.1327   15.781   0.8412 0.9416552 1.410870 
1 1 1   23   14   20 o   16.836   0.8383  290.240   28.134  274.080   40.708  305.017   38.926   16.369   1.2434   17.304   1.1248 -0.9343262 1.676686 
1 1 1   23   14   21 o   8.7513   1.1546   80.774   19.729   93.636   28.733   69.301   27.138   9.5081   1.5110   7.9944   1.7462 1.513687 2.309175 
1 1 1   23   14   22 o   8.2704   1.1156   70.348   17.412   59.340   22.007   88.773   28.472   7.4354   1.5309   9.1053   1.6230 -1.669926 2.231114 
1 1 1   23   14   23 o   6.8592   1.4835   50.631   19.759   0.0000   0.0000   50.631   19.759  ?   ?    6.8592   1.4835      ?      ? 
1 1 1   23   14   24 o   6.9022   1.5312   51.628   20.584   0.0000   0.0000   51.628   20.584  ?   ?    6.9022   1.5312      ?      ? 
1 1 1   23   14   25 o   11.679   1.0128  139.618   23.656   0.0000   0.0000  139.618   23.656  ?   ?    11.679   1.0128      ?      ? 
1 1 1   23   14   26 o   5.7164   1.6071   35.853   19.139   0.0000   0.0000   35.853   19.139  ?   ?    5.7164   1.6071      ?      ? 
1 1 1   23   14   27 o   6.5452   1.1581   44.376   19.039   85.416   26.414   0.0003   27.467   8.9768   1.4712   4.1136   1.7890 4.863174 2.316252 
1 1 1   23   14   28 o   6.1013   1.2109   32.765   16.327   11.793   20.027   74.321   28.192   4.1104   1.6320   8.0923   1.7894 -3.981834 2.421887 
1 1 1   23   14   29 o   3.4742   1.1024  -5.8302   15.144  -6.2259   18.697  -5.0752   25.825   3.1643   1.4206   3.7841   1.6862 -0.6197140 2.204867 
1 1 1   23   14   30 o   18.891   0.7250  369.410   25.944  365.959   31.916  376.131   44.542   18.877   0.8454   18.905   1.1781 -0.2792740E-01 1.449989 
1 1 1   23   14   31 o   3.6017   1.0559   5.9518   12.454   9.5517   18.463   2.9459   16.871   3.8318   1.5512   3.3716   1.4330 0.4602516 2.111838 
1 1 1   23   14   32 o   4.4341   1.1000   20.342   12.709   9.5761   18.751   29.491   17.285   3.8067   1.5550   5.0615   1.5563 -1.254735 2.199992 
1 1 1   23   14   33 o   3.8336   1.0742   11.232   12.348   17.445   18.223   5.9566   16.791   4.2035   1.5868   3.4638   1.4484 0.7396975 2.148427 
1 1 1   23   14   34 f   6.0365   1.1090   43.781   13.475   42.736   20.177   44.623   18.103   5.9257   1.6445   6.1472   1.4884 -0.2215495 2.218019 
1 1 1   23   14   35 o   2.9243   0.9389  -4.9960   11.820  -3.5758   17.993  -6.0743   15.678   3.0715   1.3849   2.7771   1.2681 0.2944512 1.877784 
1 1 1   23   14   36 o   5.2683   1.1389   35.028   13.037   34.078   17.323   36.270   19.799   5.2227   1.5479   5.3139   1.6709 -0.9118700E-01 2.277728 
1 1 1   23   15    0 o   36.603   0.5814  1346.92   42.550  1387.18   60.382  1307.22   59.970   37.149   0.8127   36.058   0.8316 1.090893 1.162762 
1 1 1   23   15    1 o   17.409   0.6656  313.635   21.633  280.431   37.010  330.868   26.662   16.667   1.1103   18.152   0.7344 -1.485241 1.331225 
1 1 1   23   15    2 o   5.6110   1.0467   26.432   12.507   57.653   21.535   10.540   15.364   7.3992   1.5064   3.8227   1.4536 3.576519 2.093430 
1 1 1   23   15    3 o   34.904   0.7054  1231.76   46.418  1216.39   80.092  1239.53   56.959   34.693   1.1543   35.115   0.8110 -0.4217033 1.410718 
1 1 1   23   15    4 o   25.450   0.6550  653.362   31.420  649.362   54.335  655.372   38.511   25.360   1.0713   25.539   0.7540 -0.1789532 1.309996 
1 1 1   23   15    5 f   18.769   0.6569  353.873   23.250  358.681   40.368  351.487   28.441   18.840   1.0713   18.699   0.7605 0.1416054 1.313819 
1 1 1   23   15    6 o   34.121   0.7161  1185.19   45.822  1148.72   79.475  1203.35   56.081   33.663   1.1804   34.578   0.8109 -0.9145546 1.432158 
1 1 1   23   15    7 o   15.999   0.6797  253.913   20.654  272.401   35.798  244.688   25.288   16.406   1.0910   15.591   0.8110 0.8154860 1.359379 
1 1 1   23   15    8 o   28.024   0.6686  778.795   35.375  833.892   62.057  752.273   43.055   28.707   1.0809   27.341   0.7874 1.365503 1.337240 
1 1 1   23   15    9 o   8.0002   0.8803   65.997   13.459   84.743   19.679   49.521   18.449   9.1507   1.0753   6.8497   1.3941 2.300974 1.760621 
1 1 1   23   15   10 o   15.311   0.5858  236.016   17.915  238.656   26.056  233.649   24.672   15.389   0.8466   15.232   0.8099 0.1573515 1.171558 
1 1 1   23   15   11 o   23.012   0.5512  532.702   25.358  552.209   36.388  514.282   35.359   23.422   0.7768   22.602   0.7822 0.8196945 1.102376 
1 1 1   23   15   12 o   19.288   0.6739  371.627   24.426  387.886   42.988  363.875   29.683   19.564   1.0986   19.011   0.7807 0.5530262 1.347736 
1 1 1   23   15   13 o   27.811   0.6906  788.396   35.965  762.484   62.516  801.215   43.970   27.413   1.1403   28.209   0.7794 -0.7964706 1.381163 
1 1 1   23   15   14 o   21.637   0.6806  479.253   27.616  455.107   47.631  491.480   33.895   21.179   1.1245   22.095   0.7670 -0.9151192 1.361155 
1 1 1   23   15   15 o   9.6134   1.0192  104.780   16.983   73.785   28.955  121.034   20.968   8.2844   1.7991   10.942   0.9581 -2.658010 2.038315 
1 1 1   23   15   16 o   4.7685   1.2019   13.989   14.266   37.363   25.593   3.4523   17.183   6.0001   1.9013   3.5369   1.4709 2.463210 2.403836 
1 1 1   23   15   17 o   2.9728   0.9828 -15.8617   13.414 -22.6852   24.403 -12.9073   16.058   3.2364   1.5138   2.7091   1.2538 0.5272827 1.965620 
1 1 1   23   15   18 o   7.0058   1.0212   52.097   13.755   52.964   20.733   51.415   18.384   7.0420   1.5169   6.9696   1.3677 0.7243061E-01 2.042438 
1 1 1   23   15   19 o   14.961   0.7461  224.402   21.783  213.982   27.635  241.500   35.397   14.531   0.9509   15.390   1.1500 -0.8591385 1.492186 
1 1 1   23   15   20 o   11.205   0.8627  128.117   18.753  127.013   23.761  129.941   30.536   11.172   1.0635   11.238   1.3586 -0.6647396E-01 1.725308 
1 1 1   23   15   21 o   18.274   0.7045  334.755   24.886  321.966   31.142  357.350   41.393   17.832   0.8732   18.716   1.1058 -0.8843346 1.409018 
1 1 1   23   15   22 o   14.469   0.8098  228.180   21.705  265.164   27.603  168.267   35.132   16.179   0.8530   12.758   1.3768 3.421130 1.619687 
1 1 1   23   15   23 o   17.801   0.8278  321.105   29.470   0.0000   0.0000  321.105   29.470  ?   ?    17.801   0.8278      ?      ? 
1 1 1   23   15   24 o   11.751   0.9841  141.109   23.129   0.0000   0.0000  141.109   23.129  ?   ?    11.751   0.9841      ?      ? 
1 1 1   23   15   25 o   8.4771   1.2083   74.461   20.485   0.0000   0.0000   74.461   20.485  ?   ?    8.4771   1.2083      ?      ? 
1 1 1   23   15   26 o   4.5009   1.5911   19.661   17.879   0.0000   0.0000   19.661   17.879  ?   ?    4.5009   1.5911      ?      ? 
1 1 1   23   15   27 o   10.834   1.0145  124.813   21.980  124.074   30.830  125.576   31.345   10.805   1.4266   10.863   1.4427 -0.5796719E-01 2.028916 
1 1 1   23   15   28 o   12.156   0.8496  156.764   19.645  161.860   24.571  147.737   32.704   12.525   0.9809   11.786   1.3874 0.7389593 1.699105 
1 1 1   23   15   29 o   11.546   0.8498  137.885   18.914  131.382   23.564  149.660   31.711   11.239   1.0483   11.852   1.3377 -0.6134748 1.699587 
1 1 1   23   15   30 o   5.8728   1.1732   41.989   16.562   60.976   20.804   9.1218   27.370   7.3885   1.4596   4.3570   1.8371 3.031459 2.346364 
1 1 1   23   15   31 o   6.8870   1.0383   53.259   13.858   64.897   20.724   43.847   18.637   7.6019   1.4152   6.1720   1.5198 1.429899 2.076690 
1 1 1   23   15   32 o   5.5631   1.1202   36.451   13.034   38.180   19.212   34.976   17.743   5.6703   1.6157   5.4560   1.5521 0.2143083 2.240422 
1 1 1   23   15   33 o   11.182   0.7117  132.827   15.854  132.912   23.454  132.757   21.513   11.155   1.0513   11.208   0.9597 -0.5315208E-01 1.423439 
1 1 1   23   15   34 o   2.8684   0.9124 -14.7694   11.985   9.7434   17.842 -34.9247   16.179   3.6758   1.5109   2.0610   1.0232 1.614845 1.824767 
1 1 1   23   15   35 o   10.393   0.7723  118.322   16.009  129.493   22.914  107.669   22.375   10.907   1.0504   9.8803   1.1323 1.026343 1.544525 
1 1 1   23   15   36 o   3.0432   0.9865  -4.1885   12.922  -0.8621   15.463 -11.8900   23.528   2.9308   1.3055   3.1556   1.4793 -0.2247944 1.972983 
1 1 1   23   16    0 o   6.4822   0.9323   44.026   11.833   36.858   17.207   50.456   16.298   5.9019   1.4647   7.0626   1.1538 -1.160635 1.864567 
1 1 1   23   16    1 o   39.634   0.6014  1581.14   47.674  1578.08   67.307  1584.21   67.537   39.596   0.8499   39.673   0.8512 -0.7646942E-01 1.202857 
1 1 1   23   16    2 o   7.4785   0.8221   58.308   11.771   46.568   16.848   69.505   16.454   6.6586   1.3118   8.2984   0.9914 -1.639760 1.644281 
1 1 1   23   16    3 o   5.1140   1.0533   26.859   11.378   31.079   17.268   23.621   15.125   5.4358   1.5259   4.7922   1.4524 0.6436253 2.106581 
1 1 1   23   16    4 o   8.9176   0.7735   82.837   13.371   63.021   19.626  100.001   18.266   7.8772   1.2458   9.9579   0.9172 -2.080740 1.546956 
1 1 1   23   16    5 o   21.852   0.5484  480.443   23.949  479.725   34.566  481.105   33.212   21.833   0.7916   21.870   0.7593 -0.3687477E-01 1.096870 
1 1 1   23   16    6 o   8.3391   1.1281   77.751   15.491   63.049   31.566   82.416   17.780   7.6445   2.0303   9.0336   0.9841 -1.389118 2.256253 
1 1 1   23   16    7 o   22.791   0.6805  514.012   28.672  551.947   52.376  497.779   34.261   23.340   1.1220   22.242   0.7702 1.098377 1.360910 
1 1 1   23   16    8 o   26.360   0.7733  699.282   40.767   0.0000   0.0000  699.282   40.767  ?   ?    26.360   0.7733      ?      ? 
1 1 1   23   16    9 o   18.214   0.7757  333.914   28.258   0.0000   0.0000  333.914   28.258  ?   ?    18.214   0.7757      ?      ? 
1 1 1   23   16   10 o   8.7806   1.0777   78.088   18.925   0.0000   0.0000   78.088   18.925  ?   ?    8.7806   1.0777      ?      ? 
1 1 1   23   16   11 o   16.721   0.7924  281.557   26.499   0.0000   0.0000  281.557   26.499  ?   ?    16.721   0.7924      ?      ? 
1 1 1   23   16   12 o   11.112   0.9196  124.675   20.437   0.0000   0.0000  124.675   20.437  ?   ?    11.112   0.9196      ?      ? 
1 1 1   23   16   13 o   13.088   0.8968  172.898   23.474   0.0000   0.0000  172.898   23.474  ?   ?    13.088   0.8968      ?      ? 
1 1 1   23   16   14 o   29.778   0.7121  893.263   39.568  909.319   70.154  885.773   47.916   29.909   1.1728   29.646   0.8081 0.2631149 1.424261 
1 1 1   23   16   15 o   10.633   0.7641  117.400   15.853   92.873   23.214  138.838   21.703   9.5470   1.2158   11.719   0.9260 -2.171690 1.528242 
1 1 1   23   16   16 f   27.281   0.5664  750.567   30.898  750.752   44.106  750.389   43.297   27.282   0.8083   27.279   0.7936 0.2346039E-02 1.132778 
1 1 1   23   16   17 o   16.487   0.5969  274.299   19.668  278.747   28.486  270.246   27.188   16.613   0.8573   16.362   0.8308 0.2503414 1.193866 
1 1 1   23   16   18 o   14.696   0.6318  219.388   18.466  209.127   27.207  228.152   25.145   14.365   0.9470   15.026   0.8367 -0.6610565 1.263682 
1 1 1   23   16   19 o   20.892   0.6903  442.040   27.744  439.511   34.742  446.492   46.095   20.851   0.8331   20.932   1.1010 -0.8095932E-01 1.380695 
1 1 1   23   16   20 o   20.575   0.8304  434.822   33.923  415.378   50.423  450.899   45.850   20.121   1.2530   21.029   1.0902 -0.9074211 1.660846 
1 1 1   23   16   21 f   12.678   1.0135  169.566   25.022  150.775   38.715  183.047   32.792   12.004   1.6126   13.352   1.2280 -1.347133 2.026910 
1 1 1   23   16   22 o   7.4603   1.1771   58.294   16.987   45.410   21.885   77.816   26.940   6.4462   1.6804   8.4744   1.6488 -2.028273 2.354200 
1 1 1   23   16   23 o   13.487   0.9233  185.383   24.905   0.0000   0.0000  185.383   24.905  ?   ?    13.487   0.9233      ?      ? 
1 1 1   23   16   24 o   6.6375   1.4746   48.037   19.067   0.0000   0.0000   48.037   19.067  ?   ?    6.6375   1.4746      ?      ? 
1 1 1   23   16   25 o   5.1308   1.6313   28.114   18.829   0.0000   0.0000   28.114   18.829  ?   ?    5.1308   1.6313      ?      ? 
1 1 1   23   16   26 o   7.6701   1.1251   63.217   16.010   72.267   27.545   58.600   19.674   7.9999   1.7686   7.3402   1.3910 0.6597161 2.250105 
1 1 1   23   16   27 o   5.5522   1.3136   32.086   18.165   48.225   25.534   15.548   25.848   6.4839   1.8675   4.6206   1.8477 1.863357 2.627107 
1 1 1   23   16   28 o   9.4291   1.0107   97.408   17.689  100.266   22.226   92.469   29.216   9.7906   1.1351   9.0677   1.6726 0.7229137 2.021387 
1 1 1   23   16   29 o   8.1777   1.0970   67.753   17.021   48.220   20.939  105.800   29.224   6.4936   1.6181   9.8619   1.4817 -3.368306 2.194034 
1 1 1   23   16   30 o   4.4124   1.2138   13.732   15.297   4.3467   19.272   29.714   25.150   3.6124   1.5333   5.2123   1.8822 -1.599843 2.427691 
1 1 1   23   16   31 o   4.6062   1.2438   20.998   15.502   19.116   19.473   24.253   25.617   4.3655   1.6420   4.8470   1.8686 -0.4814625 2.487532 
1 1 1   23   16   32 o   6.3150   1.1158   46.523   14.311   33.481   19.299   62.453   21.329   5.3037   1.6467   7.3263   1.5060 -2.022587 2.231537 
1 1 1   23   16   33 o   2.6573   0.8938 -17.9317   12.771 -20.7340   16.848 -14.1470   19.580   2.4423   1.1748   2.8722   1.3474 -0.4298270 1.787635 
1 1 1   23   16   34 o   4.3740   1.1603   21.188   13.894   25.458   18.919   16.190   20.469   4.6315   1.6368   4.1164   1.6449 0.5151491 2.320579 
1 1 1   23   16   35 o   4.0447   1.1980  -1.5267   15.054 -16.0082   17.304   43.547   30.528   2.5706   1.2239   5.5189   2.0598 -2.948271 2.395964 
1 1 1   23   17    0 o   20.507   0.5301  423.216   21.721  415.886   31.269  430.053   30.196   20.333   0.7689   20.682   0.7300 -0.3494816 1.060254 
1 1 1   23   17    1 o   11.310   0.6323  129.009   14.286  127.830   20.669  130.088   19.768   11.258   0.9179   11.362   0.8699 -0.1038694 1.264656 
1 1 1   23   17    2 o   18.706   0.5364  352.533   20.034  339.035   28.814  365.164   27.874   18.355   0.7849   19.057   0.7313 -0.7020283 1.072783 
1 1 1   23   17    3 o   15.395   0.6785  224.416   19.597  282.583   35.848  199.622   23.404   16.712   1.0725   14.079   0.8312 2.632822 1.356913 
1 1 1   23   17    4 o   25.824   0.6563  661.731   31.915  705.830   56.229  640.772   38.765   26.412   1.0645   25.236   0.7680 1.175861 1.312632 
1 1 1   23   17    5 o   8.4063   1.0007   68.694   14.996   85.008   28.613   62.516   17.608   8.9583   1.6581   7.8543   1.1209 1.104012 2.001414 
1 1 1   23   17    6 o   13.882   0.7287  203.093   18.849  170.295   31.685  221.056   23.449   12.945   1.2238   14.818   0.7912 -1.872625 1.457307 
1 1 1   23   17    7 o   13.658   0.6932  183.615   18.044  204.504   31.283  173.199   22.090   14.206   1.1010   13.110   0.8425 1.096826 1.386374 
1 1 1   23   17    8 o   4.4381   1.1568   16.553   13.259   12.475   22.442   18.740   16.434   4.4234   1.7367   4.4529   1.5286 -0.2951002E-01 2.313590 
1 1 1   23   17    9 o   25.376   0.6546  645.644   31.543  664.450   54.183  636.004   38.795   25.617   1.0576   25.136   0.7717 0.4816208 1.309193 
1 1 1   23   17   10 o   15.407   0.5903  239.933   18.103  231.279   26.656  247.341   24.664   15.141   0.8802   15.672   0.7869 -0.5307045 1.180671 
1 1 1   23   17   11 o   22.401   0.5523  505.801   24.720  490.573   35.387  520.314   34.547   22.067   0.8018   22.735   0.7598 -0.6676235 1.104612 
1 1 1   23   17   12 o   23.882   0.6917  576.445   30.704  577.657   54.618  575.885   37.126   23.851   1.1450   23.913   0.7763 -0.6206894E-01 1.383350 
1 1 1   23   17   13 o   9.8261   0.9748   93.653   17.045  110.412   33.840   87.956   19.731   10.338   1.6367   9.3141   1.0592 1.023895 1.949519 
1 1 1   23   17   14 o   6.8729   1.1510   61.294   16.119   12.026   32.313   77.615   18.598   5.0005   2.0418   8.7454   1.0633 -3.744830 2.302056 
1 1 1   23   17   15 o   12.212   0.8833  153.229   19.149  149.962   36.539  154.466   22.484   12.063   1.5145   12.361   0.9095 -0.2974291 1.766597 
1 1 1   23   17   16 o   17.014   0.7247  274.094   22.730  345.231   43.031  246.564   26.769   18.406   1.1690   15.622   0.8568 2.783083 1.449323 
1 1 1   23   17   17 o   10.168   0.9717   99.859   17.754  121.614   34.903   92.266   20.621   10.815   1.6136   9.5207   1.0829 1.294365 1.943357 
1 1 1   23   17   18 o   7.7012   1.2169   63.734   16.557   61.316   32.994   64.548   19.142   7.4589   2.1147   7.9436   1.2048 -0.4847784 2.433800 
1 1 1   23   17   19 o   12.629   0.9902  166.556   24.522  153.922   37.713  175.810   32.277   12.165   1.5501   13.094   1.2325 -0.9295301 1.980387 
1 1 1   23   17   20 o   5.0348   1.3772   19.493   19.353   18.251   31.407   20.252   24.573   5.1595   2.0453   4.9101   1.8449 0.2494636 2.754436 
1 1 1   23   17   21 o   6.9073   1.1701   48.820   16.458   27.995   21.365   79.216   25.812   5.2323   1.7432   8.5824   1.5613 -3.350028 2.340152 
1 1 1   23   17   22 o   8.1965   1.3519   72.698   21.494   91.375   34.212   60.518   27.628   9.0350   1.9504   7.3581   1.8727 1.676894 2.703898 
1 1 1   23   17   23 o   18.623   0.8170  352.501   30.432   0.0000   0.0000  352.501   30.432  ?   ?    18.623   0.8170      ?      ? 
1 1 1   23   17   24 o   6.4441   1.5180   45.651   19.243   0.0000   0.0000   45.651   19.243  ?   ?    6.4441   1.5180      ?      ? 
1 1 1   23   17   25 o   2.6346   1.2393 -16.2882   16.748   0.0000   0.0000 -16.2882   16.748  ?   ?    2.6346   1.2393      ?      ? 
1 1 1   23   17   26 o   3.9568   1.1354   9.5015   13.820   2.1735   23.667   13.293   17.023   3.9035   1.6791   4.0101   1.5289 -0.1065936 2.270829 
1 1 1   23   17   27 o   3.8940   1.1779   2.5646   16.495   9.3857   23.167  -4.4481   23.490   4.1635   1.7177   3.6246   1.6121 0.5389445 2.355753 
1 1 1   23   17   28 o   6.8570   1.0295   63.698   16.659   99.151   20.567  -3.9290   28.405   9.7470   1.0550   3.9670   1.7681 5.780011 2.058909 
1 1 1   23   17   29 o   5.1169   1.1337   29.490   15.446   47.337   19.127  -3.9687   26.188   6.4478   1.5098   3.7859   1.6917 2.661849 2.267476 
1 1 1   23   17   30 o   3.0330   0.9904 -10.4539   13.840  -6.9773   17.626 -16.0439   22.350   2.9757   1.3533   3.0904   1.4465 -0.1146510 1.980867 
1 1 1   23   17   31 o   6.6735   1.1330   58.106   15.975   74.409   19.879   28.386   26.840   8.2836   1.1999   5.0634   1.9223 3.220192 2.266049 
1 1 1   23   17   32 o   3.8866   1.0787   10.068   14.090   24.889   17.467 -17.5423   23.840   4.6466   1.5762   3.1267   1.4731 1.519945 2.157378 
1 1 1   23   17   33 o   3.3158   1.0177  -1.1742   13.834   13.055   17.066 -28.4348   23.622   3.8056   1.5080   2.8260   1.3671 0.9795868 2.035423 
1 1 1   23   17   34 o   4.0898   1.0786   13.935   14.664   33.613   18.334 -21.0047   24.430   5.1640   1.6053   3.0156   1.4409 2.148406 2.157132 
1 1 1   23   18    0 o   19.682   0.6571  392.105   24.021  387.639   42.656  394.179   29.068   19.566   1.0901   19.798   0.7341 -0.2316380 1.314225 
1 1 1   23   18    1 o   20.106   0.6260  401.399   23.998  428.059   41.211  387.720   29.519   20.580   1.0012   19.631   0.7518 0.9482327 1.252096 
1 1 1   23   18    2 o   19.490   0.6772  402.319   24.262  332.417   41.652  438.218   29.849   18.104   1.1504   20.876   0.7149 -2.772661 1.354433 
1 1 1   23   18    3 o   18.386   0.6554  328.788   22.547  376.258   40.815  307.939   27.049   19.280   1.0585   17.491   0.7732 1.788782 1.310811 
1 1 1   23   18    4 o   13.523   0.7521  186.000   18.625  182.987   33.865  187.307   22.301   13.411   1.2626   13.636   0.8177 -0.2255354 1.504289 
1 1 1   23   18    5 o   9.7606   0.7474   98.369   14.264   84.571   21.590  109.055   19.000   9.1261   1.1829   10.395   0.9139 -1.269054 1.494805 
1 1 1   23   18    6 o   17.330   0.5554  302.220   19.245  308.630   27.634  296.183   26.817   17.507   0.7892   17.152   0.7818 0.3555565 1.110856 
1 1 1   23   18    7 o   6.9529   0.9386   51.080   12.548   45.057   19.224   55.550   16.563   6.5045   1.5073   7.4012   1.1190 -0.8967018 1.877208 
1 1 1   23   18    8 o   16.744   0.5598  281.824   18.728  296.444   27.188  268.625   25.833   17.156   0.7924   16.332   0.7909 0.8246269 1.119549 
1 1 1   23   18    9 o   7.7560   0.8850   62.257   13.335   60.451   19.829   63.748   18.019   7.5869   1.3566   7.9251   1.1368 -0.3382430 1.769958 
1 1 1   23   18   10 o   10.010   0.7195  101.108   14.382  108.355   21.008   94.716   19.731   10.347   1.0152   9.6731   1.0199 0.6736288 1.439042 
1 1 1   23   18   11 o   9.4990   0.7658   92.063   14.420   86.813   21.501   96.354   19.440   9.2412   1.1634   9.7569   0.9962 -0.5157757 1.531616 
1 1 1   23   18   12 o   18.452   0.5701  342.467   21.012  366.033   30.572  321.368   28.926   19.053   0.8023   17.851   0.8102 1.201708 1.140229 
1 1 1   23   18   13 o   6.1195   1.0511   40.852   12.870   31.022   19.225   48.835   17.326   5.4388   1.6350   6.8002   1.3215 -1.361432 2.102270 
1 1 1   23   18   14 o   4.6265   1.0740   15.990   12.943   37.724   19.458  -1.2565   17.333   5.9382   1.6016   3.3149   1.4314 2.623257 2.148001 
1 1 1   23   18   15 o   9.4519   0.7958   91.316   14.959   87.445   22.065   94.609   20.350   9.2554   1.1920   9.6485   1.0546 -0.3931065 1.591536 
1 1 1   23   18   16 o   14.638   0.6204  217.620   18.089  204.982   26.273  229.010   24.941   14.223   0.9236   15.053   0.8284 -0.8297815 1.240711 
1 1 1   23   18   17 o   6.3856   1.0841   44.322   13.751   36.766   20.013   51.078   18.925   5.8515   1.6428   6.9197   1.4152 -1.068231 2.168262 
1 1 1   23   18   18 o   12.538   0.9214  170.765   20.135  142.206   37.676  182.183   23.822   11.668   1.6145   13.408   0.8884 -1.739200 1.842759 
1 1 1   23   18   19 o   6.1023   1.4041   33.038   19.356   60.885   33.637   19.251   23.668   7.3965   2.1472   4.8081   1.8098 2.588451 2.808209 
1 1 1   23   18   20 o   10.760   1.1386  117.381   23.366  161.094   37.690   90.091   29.780   12.410   1.5185   9.1091   1.6971 3.301087 2.277245 
1 1 1   23   18   21 o   13.477   0.9743  195.027   25.349  160.263   38.897  220.692   33.421   12.314   1.5793   14.640   1.1414 -2.325659 1.948635 
1 1 1   23   18   22 o   4.6925   1.2782   11.735   15.134   34.405   30.774   4.5034   17.382   5.8234   2.0844   3.5615   1.4801 2.261926 2.556458 
1 1 1   23   18   23 o   15.099   0.8611  232.473   26.004   0.0000   0.0000  232.473   26.004  ?   ?    15.099   0.8611      ?      ? 
1 1 1   23   18   24 o   6.7632   1.4554   50.251   19.103   0.0000   0.0000   50.251   19.103  ?   ?    6.7632   1.4554      ?      ? 
1 1 1   23   18   25 o   10.855   1.1046  122.459   23.980   0.0000   0.0000  122.459   23.980  ?   ?    10.855   1.1046      ?      ? 
1 1 1   23   18   26 o   7.2058   1.5455   58.011   21.605   0.0000   0.0000   58.011   21.605  ?   ?    7.2058   1.5455      ?      ? 
1 1 1   23   18   27 o   7.6252   1.4758   64.704   21.693   0.0000   0.0000   64.704   21.693  ?   ?    7.6252   1.4758      ?      ? 
1 1 1   23   18   28 o   4.6348   1.2274   18.288   15.091   10.422   18.915   32.061   25.031   3.9040   1.5738   5.3656   1.8840 -1.461569 2.454838 
1 1 1   23   18   29 o   4.1927   1.1008  -0.2980   14.212 -22.6008   17.559   42.066   24.200   2.4926   1.1990   5.8927   1.8464 -3.400080 2.201542 
1 1 1   23   18   30 o   6.8114   1.1364   60.459   15.902   75.372   19.653   32.187   27.061   8.3531   1.1764   5.2698   1.9447 3.083244 2.272843 
1 1 1   23   18   31 o   4.9727   1.2342   27.871   14.655   24.462   18.167   34.223   24.798   4.6351   1.6063   5.3104   1.8743 -0.6753139 2.468423 
1 1 1   23   18   32 o   4.6304   1.1477   25.181   14.510   36.156   17.982   4.7017   24.565   5.4370   1.5675   3.8239   1.6767 1.613064 2.295313 
1 1 1   23   18   33 o   6.6564   1.0416   52.878   14.004   72.048   20.492   36.084   19.181   7.9662   1.2862   5.3465   1.6387 2.619626 2.083174 
1 1 1   23   18   34 o   3.4103   1.0206   1.1363   13.034 -15.1287   17.879   19.589   19.043   2.6397   1.2532   4.1809   1.6113 -1.541170 2.041276 
1 1 1   23   19    0 o   29.702   0.6686  888.909   37.183  896.578   65.371  885.242   45.208   29.746   1.0988   29.658   0.7621 0.8738518E-01 1.337276 
1 1 1   23   19    1 o   20.022   0.5267  403.361   21.075  402.281   30.360  404.365   29.278   19.993   0.7593   20.050   0.7301 -0.5649948E-01 1.053364 
1 1 1   23   19    2 o   17.947   0.5402  323.749   19.370  333.236   28.158  315.228   26.687   18.194   0.7738   17.699   0.7539 0.4954586 1.080362 
1 1 1   23   19    3 o   29.596   0.5522  882.606   32.655  859.297   46.748  904.818   45.634   29.209   0.8002   29.983   0.7610 -0.7739048 1.104303 
1 1 1   23   19    4 o   16.111   0.5635  261.450   18.050  261.125   27.017  261.712   24.258   16.095   0.8393   16.126   0.7521 -0.3061104E-01 1.126970 
1 1 1   23   19    5 o   18.748   0.5465  353.363   20.466  363.300   29.873  344.574   28.094   18.993   0.7864   18.502   0.7592 0.4915562 1.093092 
1 1 1   23   19    6 o   10.739   0.6904  118.267   14.610  101.002   21.432  133.255   19.969   9.9838   1.0733   11.494   0.8687 -1.509877 1.380816 
1 1 1   23   19    7 o   12.561   0.6171  159.015   15.461  161.181   22.790  157.168   21.044   12.636   0.9018   12.485   0.8428 0.1508455 1.234277 
1 1 1   23   19    8 o   10.389   0.6921  108.252   14.320  121.408   21.391   97.568   19.277   10.957   0.9762   9.8215   0.9814 1.135047 1.384188 
1 1 1   23   19    9 o   28.217   0.5575  802.496   31.451  793.813   44.939  810.832   44.031   28.064   0.8007   28.370   0.7760 -0.3059845 1.115011 
1 1 1   23   19   10 o   13.334   0.6300  179.822   16.768  176.280   24.360  183.012   23.117   13.204   0.9224   13.464   0.8585 -0.2596102 1.260098 
1 1 1   23   19   11 o   24.144   0.5530  587.062   26.690  608.284   38.509  567.443   37.026   24.563   0.7839   23.725   0.7803 0.8380737 1.106038 
1 1 1   23   19   12 o   19.666   0.5632  390.164   22.112  388.049   32.185  392.055   30.431   19.610   0.8206   19.722   0.7715 -0.1112461 1.126342 
1 1 1   23   19   13 o   21.631   0.5624  473.637   24.249  446.042   35.061  498.940   33.573   21.016   0.8341   22.247   0.7546 -1.231125 1.124791 
1 1 1   23   19   14 o   9.5515   0.7847   94.770   14.678   76.838   21.470  110.506   20.112   8.6646   1.2389   10.438   0.9634 -1.773750 1.569390 
1 1 1   23   19   15 o   6.3135   1.0757   43.132   13.450   38.307   19.606   47.422   18.486   5.9664   1.6071   6.6605   1.4304 -0.6941347 2.151455 
1 1 1   23   19   16 o   3.2372   0.9998  -3.9212   12.162   2.7163   18.859  -8.6464   15.912   3.6307   1.5276   2.8437   1.2904 0.7869408 1.999648 
1 1 1   23   19   17 o   19.996   0.5747  404.270   22.971  409.728   33.106  399.204   31.899   20.123   0.8226   19.868   0.8028 0.2545643 1.149382 
1 1 1   23   19   18 o   10.305   0.7626  107.872   15.647  123.172   23.014   94.720   21.338   10.987   1.0474   9.6229   1.1087 1.363730 1.525211 
1 1 1   23   19   19 o   16.478   0.7013  268.711   22.435  244.671   28.026  311.601   37.435   15.511   0.9035   17.444   1.0730 -1.933655 1.402683 
1 1 1   23   19   20 o   13.957   0.7794  201.035   21.083  203.342   26.815  197.300   34.118   14.112   0.9501   13.803   1.2359 0.3093853 1.558896 
1 1 1   23   19   21 o   8.9905   1.2067   93.744   18.878  101.519   22.445   74.947   34.899   9.9181   1.1315   8.0630   2.1317 1.855136 2.413372 
1 1 1   23   19   22 o   4.7763   1.3268   13.042   17.139   32.059   32.263   5.5665   20.229   5.7228   2.1211   3.8299   1.5946 1.892909 2.653652 
1 1 1   23   19   23 o   8.1646   1.3092   70.123   21.378   0.0000   0.0000   70.123   21.378  ?   ?    8.1646   1.3092      ?      ? 
1 1 1   23   19   24 o   4.2651   1.7898   7.5822   25.777   0.0000   0.0000   7.5822   25.777  ?   ?    4.2651   1.7898      ?      ? 
1 1 1   23   19   25 o   4.8260   1.8718   20.234   25.826   0.0000   0.0000   20.234   25.826  ?   ?    4.8260   1.8718      ?      ? 
1 1 1   23   19   26 o   4.0953   1.7377   6.0745   24.738   0.0000   0.0000   6.0745   24.738  ?   ?    4.0953   1.7377      ?      ? 
1 1 1   23   19   27 o   4.7565   1.8510   20.642   25.317   0.0000   0.0000   20.642   25.317  ?   ?    4.7565   1.8510      ?      ? 
1 1 1   23   19   28 o   6.0185   1.3962   44.785   19.696   36.336   29.835   51.312   26.222   5.5793   2.0446   6.4577   1.9019 -0.8783998 2.792418 
1 1 1   23   19   29 o   7.0313   1.3767   63.505   20.366   51.583   30.603   72.982   27.285   6.3275   2.0853   7.7350   1.7979 -1.407482 2.753307 
1 1 1   23   19   30 o   4.7695   1.3458   21.338   19.096   31.720   30.150   14.384   24.676   5.2469   2.0260   4.2921   1.7720 0.9548049 2.691576 
1 1 1   23   19   31 o   5.8315   1.2943   37.460   18.671   75.134   29.286   11.661   24.235   7.5732   1.9284   4.0898   1.7268 3.483381 2.588549 
1 1 1   23   19   32 o   5.0590   1.3007   31.351   16.026   33.871   30.294   30.372   18.885   5.1653   2.0207   4.9527   1.6384 0.2126408 2.601415 
1 1 1   23   19   33 o   3.6538   1.0774   6.7981   14.849 -27.3617   27.236   21.247   17.713   3.0467   1.4724   4.2608   1.5732 -1.214164 2.154740 
1 1 1   23   20    0 o   10.148   0.7175  104.695   14.487   94.611   20.788  114.218   20.201   9.6631   1.0756   10.633   0.9499 -0.9694414 1.435054 
1 1 1   23   20    1 o   4.7189   0.9347   19.152   11.435   43.391   16.116  -5.4222   16.227   6.4145   1.3008   3.0234   1.3426 3.391062 1.869347 
1 1 1   23   20    2 o   31.963   0.5657  1029.16   36.144  987.859   50.853  1071.32   51.381   31.311   0.8121   32.614   0.7877 -1.303225 1.131339 
1 1 1   23   20    3 o   15.235   0.5745  234.514   17.413  226.902   25.733  240.942   23.649   14.999   0.8578   15.470   0.7644 -0.4706230 1.148947 
1 1 1   23   20    4 o   13.175   0.6135  174.917   16.082  177.122   24.065  173.137   21.619   13.245   0.9085   13.106   0.8248 0.1388159 1.227018 
1 1 1   23   20    5 o   24.018   0.5410  580.625   25.958  586.446   37.733  575.396   35.766   24.129   0.7819   23.908   0.7480 0.2210407 1.082066 
1 1 1   23   20    6 o   4.4247   1.0736   18.562   11.548   14.827   17.107   21.687   15.651   4.2096   1.5474   4.6398   1.4886 -0.4302096 2.147141 
1 1 1   23   20    7 f   10.908   0.6695  119.742   14.550  135.386   21.360  106.199   19.874   11.573   0.9229   10.244   0.9701 1.328854 1.338917 
1 1 1   23   20    8 o   10.007   0.7166  102.260   14.216   93.839   20.973  109.418   19.337   9.6121   1.0910   10.401   0.9295 -0.7892389 1.433271 
1 1 1   23   20    9 o   19.369   0.5548  377.697   21.474  391.176   31.138  365.472   29.654   19.697   0.7905   19.041   0.7787 0.6558037 1.109580 
1 1 1   23   20   10 o   13.354   0.6215  179.852   16.561  185.033   24.384  175.417   22.562   13.529   0.9012   13.179   0.8560 0.3492308 1.242913 
1 1 1   23   20   11 o   7.4624   0.9410   57.778   13.752   61.640   20.048   54.345   18.899   7.7593   1.2919   7.1655   1.3687 0.5938425 1.882076 
1 1 1   23   20   12 o   10.415   0.7311  110.678   15.143  105.257   22.291  115.323   20.634   10.167   1.0963   10.663   0.9675 -0.4962463 1.462166 
1 1 1   23   20   13 o   5.0749   1.0879   27.071   12.648   14.396   19.229   36.734   16.791   4.2963   1.6280   5.8535   1.4433 -1.557227 2.175713 
1 1 1   23   20   14 o   16.574   0.5960  277.008   19.723  293.286   28.916  262.847   26.970   17.027   0.8491   16.122   0.8364 0.9050179 1.191917 
1 1 1   23   20   15 o   11.411   0.6959  132.003   15.846  137.492   23.368  127.329   21.561   11.626   1.0050   11.196   0.9629 0.4300947 1.391850 
1 1 1   23   20   16 o   8.3587   0.9105   72.024   14.212  106.082   21.555   45.837   18.901   10.197   1.0569   6.5203   1.4829 3.676844 1.821036 
1 1 1   23   20   17 o   10.692   0.7821  117.288   16.683  123.963   23.315  110.283   23.883   11.014   1.0584   10.369   1.1517 0.6458483 1.564148 
1 1 1   23   20   18 o   26.243   0.7047  690.271   34.753  665.426   42.111  743.329   61.539   25.606   0.8223   26.880   1.1447 -1.273441 1.409446 
1 1 1   23   20   19 o   13.437   0.8810  191.595   21.380  198.145   25.587  176.440   38.918   13.937   0.9180   12.937   1.5041 0.9991798 1.762097 
1 1 1   23   20   20 o   10.155   1.1368  106.521   23.088  106.521   23.088   0.0000   0.0000   10.155   1.1368  ?   ?       ?      ? 
1 1 1   23   20   21 o   7.6184   1.3618   62.561   19.987   62.561   19.987   0.0000   0.0000   7.6184   1.3618  ?   ?       ?      ? 
1 1 1   23   20   22 o   6.1341   1.4244   42.401   20.401   34.742   30.761   48.415   27.259   5.7652   2.0816   6.5030   1.9450 -0.7378225 2.848898 
1 1 1   23   20   23 o   4.7683   1.8610   18.831   25.650   0.0000   0.0000   18.831   25.650  ?   ?    4.7683   1.8610      ?      ? 
1 1 1   23   20   24 o   3.1064   1.4623 -21.1444   23.400   0.0000   0.0000 -21.1444   23.400  ?   ?    3.1064   1.4623      ?      ? 
1 1 1   23   20   25 f   5.4324   1.2861   30.028   17.467   13.159   23.770   49.829   25.753   4.3502   1.7605   6.5145   1.8752 -2.164269 2.572126 
1 1 1   23   20   26 o   7.5830   1.1278   68.490   16.447   50.142   26.219   80.395   21.119   6.4765   1.9002   8.6895   1.2152 -2.213025 2.255570 
1 1 1   23   20   27 o   7.4104   1.1222   66.980   16.143   46.978   25.642   80.112   20.777   6.1925   1.8941   8.6283   1.2040 -2.435786 2.244389 
1 1 1   23   20   28 o   3.4752   1.0758   1.3766   13.730   2.1136   17.013  -0.0000   23.252   3.2924   1.4199   3.6579   1.6165 -0.3654842 2.151566 
1 1 1   23   20   29 o   7.1817   1.1326   66.234   15.871   79.054   19.740   42.798   26.691   8.5434   1.1553   5.8201   1.9485 2.723352 2.265246 
1 1 1   23   20   30 f   3.5246   1.0734   4.5994   13.741   10.085   16.987  -5.7834   23.371   3.6465   1.4837   3.4028   1.5517 0.2436595 2.146861 
1 1 1   23   20   31 o   3.2103   0.9724  -4.8669   13.411   15.914   16.686 -42.7898   22.540   3.9497   1.5118   2.4710   1.2234 1.478728 1.944759 
1 1 1   23   20   32 f   2.9144   0.9232  -8.4642   11.991   9.4311   17.166 -25.5162   16.756   3.5475   1.4723   2.2813   1.1144 1.266199 1.846481 
1 1 1   23   21    0 o   13.247   0.7178  183.837   18.331  213.163   24.320  145.254   27.895   14.539   0.8364   11.955   1.1667 2.584382 1.435509 
1 1 1   23   21    1 o   4.9494   1.1265   24.756   12.607   25.452   16.684   23.829   19.247   4.9679   1.5292   4.9309   1.6546 0.3706551E-01 2.253062 
1 1 1   23   21    2 o   11.868   0.7002  139.632   16.364  126.887   21.032  159.183   26.049   11.203   0.9386   12.533   1.0392 -1.329771 1.400361 
1 1 1   23   21    3 o   10.663   0.7777  116.406   16.346  122.025   21.697  109.032   24.857   10.978   0.9882   10.347   1.2012 0.6312456 1.555386 
1 1 1   23   21    4 o   17.154   0.5825  296.702   19.978  307.043   28.607  286.857   27.913   17.446   0.8198   16.862   0.8277 0.5846539 1.164987 
1 1 1   23   21    5 o   16.535   0.6008  275.984   19.866  281.181   28.268  270.913   27.924   16.690   0.8469   16.381   0.8523 0.3085423 1.201513 
1 1 1   23   21    6 o   13.580   0.6342  186.705   17.146  164.901   24.073  209.153   24.426   12.766   0.9428   14.394   0.8485 -1.627242 1.268434 
1 1 1   23   21    7 o   23.844   0.5527  573.164   26.355  559.568   37.115  586.991   37.430   23.557   0.7878   24.131   0.7756 -0.5733814 1.105468 
1 1 1   23   21    8 o   5.0852   1.0156   23.983   11.969   45.626   18.056   7.0200   15.985   6.5441   1.4204   3.6264   1.4521 2.917721 2.031231 
1 1 1   23   21    9 o   16.445   0.5756  274.474   18.824  254.209   27.415  292.551   25.893   15.857   0.8644   17.032   0.7601 -1.174861 1.151113 
1 1 1   23   21   10 o   19.939   0.5563  401.824   22.147  392.049   32.038  410.769   30.649   19.700   0.8131   20.178   0.7595 -0.4778023 1.112643 
1 1 1   23   21   11 o   3.7272   0.9090   1.0229   11.584 -35.5444   17.683   28.511   15.332   2.2782   1.1194   5.1763   1.4324 -2.898092 1.817923 
1 1 1   23   21   12 o   22.352   0.5533  504.345   24.711  508.797   35.825  500.303   34.130   22.441   0.7982   22.262   0.7666 0.1792812 1.106682 
1 1 1   23   21   13 o   20.252   0.5770  414.877   23.354  395.391   32.901  434.667   33.156   19.768   0.8322   20.736   0.7995 -0.9678841 1.153958 
1 1 1   23   21   14 f   9.9278   0.7986  101.338   15.715   86.044   22.205  116.685   22.243   9.1564   1.2125   10.699   1.0395 -1.542787 1.597107 
1 1 1   23   21   15 o   9.2742   0.8344   88.907   15.322  102.220   21.554   75.307   21.785   10.001   1.0776   8.5474   1.2743 1.453530 1.668871 
1 1 1   23   21   16 o   7.2463   1.1745   61.147   16.852   74.324   21.151   38.242   27.886   8.4839   1.2465   6.0087   1.9910 2.475227 2.349047 
1 1 1   23   21   17 o   8.8293   1.1101   84.780   17.944   87.165   22.086   80.149   30.780   9.1836   1.2025   8.4749   1.8664 0.7086115 2.220211 
1 1 1   23   21   18 o   17.423   0.8381  308.813   29.204  308.813   29.204   0.0000   0.0000   17.423   0.8381  ?   ?       ?      ? 
1 1 1   23   21   19 o   25.448   0.8114  658.750   41.296  658.750   41.296   0.0000   0.0000   25.448   0.8114  ?   ?       ?      ? 
1 1 1   23   21   20 o   15.321   0.8873  240.087   27.188  240.087   27.188   0.0000   0.0000   15.321   0.8873  ?   ?       ?      ? 
1 1 1   23   21   21 o   7.8011   1.2985   64.092   20.259   64.092   20.259   0.0000   0.0000   7.8011   1.2985  ?   ?       ?      ? 
1 1 1   23   21   22 f   7.6178   1.1691   50.701   17.507  115.455   32.830   24.970   20.695   10.320   1.5907   4.9159   1.7138 5.403756 2.338233 
1 1 1   23   21   23 o   2.8353   1.3182 -13.6631   18.055   0.0000   0.0000 -13.6631   18.055  ?   ?    2.8353   1.3182      ?      ? 
1 1 1   23   21   24 o   3.2199   1.4239  -2.9141   18.071   0.0000   0.0000  -2.9141   18.071  ?   ?    3.2199   1.4239      ?      ? 
1 1 1   23   21   25 o   4.4130   1.2073   17.461   15.060   13.835   24.071   19.794   19.305   4.3599   1.7691   4.4660   1.6434 -0.1061106 2.414635 
1 1 1   23   21   26 o   7.0923   1.0815   66.469   16.110   21.929   25.938   94.441   20.555   4.7616   1.8678   9.4231   1.0906 -4.661564 2.162908 
1 1 1   23   21   27 o   5.2853   1.2252   33.089   14.795   32.558   23.513   33.437   19.035   5.2547   1.8271   5.3159   1.6330 -0.6114292E-01 2.450464 
1 1 1   23   21   28 o   6.6941   1.1899   51.511   15.583   41.138   19.546   69.607   25.816   5.8446   1.6174   7.5435   1.7457 -1.698855 2.379786 
1 1 1   23   21   29 o   3.9037   1.1031   11.910   14.037   22.266   17.481  -6.8837   23.550   4.4271   1.5725   3.3804   1.5476 1.046736 2.206275 
1 1 1   23   21   30 o   9.2301   0.9510   90.660   16.538   68.451   20.454  132.583   28.103   7.6415   1.3896   10.819   1.2988 -3.177181 1.902047 
1 1 1   23   21   31 o   10.138   0.8857  114.576   17.206  107.826   21.280  127.321   29.243   9.8806   1.0769   10.395   1.4066 -0.5145311 1.771460 
1 1 1   23   22    0 o   33.706   0.5739  1145.98   38.687  1149.13   54.916  1142.87   54.510   33.751   0.8135   33.660   0.8097 0.9070206E-01 1.147813 
1 1 1   23   22    1 f   22.375   0.6309  513.901   27.167  537.981   34.528  474.765   44.018   23.109   0.7471   21.641   1.0170 1.467924 1.261893 
1 1 1   23   22    2 o   14.992   0.6477  224.668   19.033  214.817   24.363  240.096   30.491   14.589   0.8350   15.395   0.9903 -0.8057928 1.295317 
1 1 1   23   22    3 o   11.220   0.7732  129.888   17.045  142.727   22.868  113.838   25.567   11.873   0.9630   10.566   1.2098 1.306988 1.546319 
1 1 1   23   22    4 o   15.111   0.6789  232.462   20.195  238.762   26.536  223.792   31.130   15.374   0.8630   14.848   1.0483 0.5253258 1.357829 
1 1 1   23   22    5 o   17.571   0.6566  313.150   22.655  316.082   29.455  308.904   35.448   17.692   0.8324   17.449   1.0158 0.2433529 1.313276 
1 1 1   23   22    6 o   18.745   0.6451  357.757   23.450  364.544   29.898  346.907   37.804   19.006   0.7865   18.483   1.0227 0.5232353 1.290134 
1 1 1   23   22    7 o   16.102   0.6617  259.629   20.922  247.169   26.860  278.856   33.365   15.634   0.8590   16.571   1.0067 -0.9373274 1.323429 
1 1 1   23   22    8 o   7.4819   1.0535   62.678   15.130   79.963   20.103   40.096   22.977   8.8536   1.1353   6.1102   1.7749 2.743379 2.106943 
1 1 1   23   22    9 o   16.450   0.7478  268.184   22.961  255.999   27.589  295.644   41.416   15.905   0.8673   16.995   1.2185 -1.089791 1.495634 
1 1 1   23   22   10 o   18.557   0.6080  345.978   22.451  301.774   30.446  398.666   33.240   17.262   0.8819   19.853   0.8372 -2.590954 1.215971 
1 1 1   23   22   11 o   13.095   0.6895  173.842   18.033  165.877   24.733  182.880   26.347   12.777   0.9679   13.413   0.9822 -0.6357012 1.378943 
1 1 1   23   22   12 o   7.2192   1.4217   49.634   18.046   43.513   20.165   74.260   40.448   6.3337   1.5933   8.1048   2.3551 -1.771083 2.843416 
1 1 1   23   22   13 o   10.667   1.1383  119.623   19.920  118.505   22.786  123.249   41.030   10.773   1.0576   10.561   2.0160 0.2114382 2.276575 
1 1 1   23   22   14 o   12.423   0.9766  153.791   21.158  147.154   24.323  174.429   42.890   12.004   1.0131   12.842   1.6699 -0.8380966 1.953210 
1 1 1   23   22   15 o   13.952   0.7993  205.123   21.003  216.273   26.139  184.809   35.282   14.573   0.8968   13.331   1.3232 1.242026 1.598515 
1 1 1   23   22   16 o   3.7407   1.0661   0.7973   14.648   20.221   17.903 -38.5290   25.474   4.5553   1.5937   2.9262   1.4166 1.629112 2.132240 
1 1 1   23   22   17 o   9.3316   0.9569   85.994   17.239   72.398   21.249  112.179   29.489   8.3374   1.2743   10.326   1.4279 -1.988359 1.913849 
1 1 1   23   22   18 o   6.1312   1.2990   34.790   16.598   21.825   19.819   65.249   30.377   4.7210   1.6746   7.5413   1.9864 -2.820247 2.598093 
1 1 1   23   22   19 o   3.2916   1.0504  -9.5051   15.074   3.1443   17.800 -41.5803   28.345   3.5050   1.4799   3.0782   1.4912 0.4267974 2.100865 
1 1 1   23   22   20 o   5.7715   1.2836   27.012   16.438   11.260   19.500   65.682   30.553   4.0444   1.6090   7.4985   2.0003 -3.454062 2.567120 
1 1 1   23   22   21 o   7.7338   1.2460   66.813   17.610   71.635   32.326   64.778   20.999   7.7789   2.0492   7.6887   1.4178 0.9018135E-01 2.491919 
1 1 1   23   22   22 o   7.3960   1.2341   64.393   17.603   53.504   30.855   69.648   21.433   6.7066   2.0822   8.0853   1.3254 -1.378776 2.468250 
1 1 1   23   22   23 o   6.5860   1.5402   49.201   19.925   0.0000   0.0000   49.201   19.925  ?   ?    6.5860   1.5402      ?      ? 
1 1 1   23   22   24 o   8.7851   1.1858   82.199   20.835   0.0000   0.0000   82.199   20.835  ?   ?    8.7851   1.1858      ?      ? 
1 1 1   23   22   25 o   4.0665   1.1678   12.105   15.048   3.9112   23.728   17.617   19.461   3.8512   1.6688   4.2817   1.6341 -0.4305449 2.335666 
1 1 1   23   22   26 o   4.9359   1.2134   23.826   14.688   43.712   24.525   12.704   18.341   5.9445   1.8581   3.9273   1.5610 2.017237 2.426811 
1 1 1   23   22   27 o   3.9034   1.1155   4.3073   14.080   28.257   22.976 -10.0956   17.818   4.9480   1.7971   2.8587   1.3222 2.089289 2.231093 
1 1 1   23   22   28 o   9.7573   0.9095  105.520   17.099  102.424   21.428  110.947   28.371   9.6998   1.1046   9.8149   1.4453 -0.1150513 1.819091 
1 1 1   23   22   29 o   4.4480   1.1955   22.277   14.613   24.289   18.602   19.035   23.616   4.5396   1.6210   4.3564   1.7577 0.1831865 2.391048 
1 1 1   23   22   30 o   8.6884   0.9506   84.293   16.008   74.108   19.908  102.928   26.929   8.0726   1.2330   9.3043   1.4471 -1.231605 1.901195 
1 1 1   23   23    0 o   10.352   0.7381  111.034   14.965   93.172   22.278  125.724   20.203   9.5585   1.1653   11.146   0.9063 -1.587681 1.476251 
1 1 1   23   23    1 o   23.574   0.5383  560.554   25.375  547.520   35.843  573.649   35.928   23.297   0.7693   23.851   0.7532 -0.5537090 1.076585 
1 1 1   23   23    2 o   32.274   0.5673  1052.19   36.596  1007.14   51.718  1097.36   51.792   31.576   0.8190   32.973   0.7854 -1.397394 1.134673 
1 1 1   23   23    3 o   16.371   0.5922  271.464   19.350  255.243   27.650  287.034   27.090   15.884   0.8704   16.859   0.8034 -0.9745350 1.184497 
1 1 1   23   23    4 o   4.8888   1.1551   22.092   14.226   35.681   19.797   7.5840   20.455   5.7735   1.6384   4.0041   1.6285 1.769407 2.310103 
1 1 1   23   23    5 o   17.779   0.5721  318.590   20.319  338.517   29.549  300.717   27.984   18.305   0.8071   17.252   0.8110 1.053112 1.144209 
1 1 1   23   23    6 o   13.441   0.6205  183.577   16.604  165.414   23.659  201.204   23.308   12.774   0.9261   14.108   0.8261 -1.333841 1.240957 
1 1 1   23   23    7 o   6.9903   1.0495   51.982   14.099   49.431   18.579   55.446   21.648   6.8031   1.4117   7.1775   1.5532 -0.3743167 2.098900 
1 1 1   23   23    8 o   8.0753   1.2588   66.970   20.330   66.970   20.330   0.0000   0.0000   8.0753   1.2588  ?   ?       ?      ? 
1 1 1   23   23    9 o   7.4427   1.3549   58.796   19.425   58.796   19.425   0.0000   0.0000   7.4427   1.3549  ?   ?       ?      ? 
1 1 1   23   23   10 o   11.695   0.9822  139.190   22.975  139.190   22.975   0.0000   0.0000   11.695   0.9822  ?   ?       ?      ? 
1 1 1   23   23   11 o   2.9511   1.3400  -9.1852   17.199  -9.1852   17.199   0.0000   0.0000   2.9511   1.3400  ?   ?       ?      ? 
1 1 1   23   23   12 o   8.6469   1.2148   77.094   21.008   77.094   21.008   0.0000   0.0000   8.6469   1.2148  ?   ?       ?      ? 
1 1 1   23   23   13 o   3.8689   1.5617   8.2593   18.652   8.2593   18.652   0.0000   0.0000   3.8689   1.5617  ?   ?       ?      ? 
1 1 1   23   23   14 o   4.2577   1.1989   12.269   14.949   16.079   18.118   4.1460   26.457   4.2898   1.5896   4.2256   1.7952 0.6417465E-01 2.397836 
1 1 1   23   23   15 o   18.551   0.7161  340.870   25.257  315.859   30.756  392.671   44.262   17.603   0.8736   19.500   1.1350 -1.896933 1.432250 
1 1 1   23   23   16 o   9.5432   1.1149  101.830   18.508  106.888   22.145   90.112   33.710   10.178   1.0879   8.9083   1.9464 1.269624 2.229826 
1 1 1   23   23   17 o   5.8501   1.1301   39.502   14.740   54.883   19.262   17.766   22.899   7.0960   1.4070   4.6042   1.7689 2.491786 2.260222 
1 1 1   23   23   18 f   6.3721   1.4592   46.173   21.760   33.406   31.633   57.640   29.980   5.7110   2.1034   7.0333   2.0229 -1.322313 2.918318 
1 1 1   23   23   19 o   12.612   1.0046  169.738   25.268  154.247   35.409  185.813   36.071   11.994   1.4761   13.230   1.3632 -1.235879 2.009262 
1 1 1   23   23   20 o   10.963   0.9197  122.956   18.890  115.028   22.725  140.688   33.983   10.508   1.0813   11.419   1.4881 -0.9105043 1.839438 
1 1 1   23   23   21 o   12.405   0.9481  171.138   21.640  144.762   36.941  184.919   26.702   11.468   1.6106   13.342   1.0007 -1.873324 1.896114 
1 1 1   23   23   22 o   5.6255   1.3015   36.061   16.306   35.399   28.620   36.380   19.842   5.6216   2.0104   5.6294   1.6534 -0.7802010E-02 2.602960 
1 1 1   23   23   23 o   3.1130   1.3977  -4.9012   18.107   0.0000   0.0000  -4.9012   18.107  ?   ?    3.1130   1.3977      ?      ? 
1 1 1   23   23   24 o   3.7448   1.0732   6.3450   14.027 -17.7760   23.010   20.611   17.696   3.0890   1.4528   4.4007   1.5800 -1.311715 2.146456 
1 1 1   23   23   25 o   4.8103   1.2148   23.749   14.535   36.687   23.894   16.150   18.313   5.4978   1.8436   4.1228   1.5824 1.375002 2.429540 
1 1 1   23   23   26 o   3.7275   1.0889   5.7024   13.425   20.069   21.023  -4.1892   17.444   4.4202   1.6957   3.0347   1.3664 1.385544 2.177748 
1 1 1   23   23   27 o   5.0566   1.1806   31.846   14.644   18.638   22.982   40.874   19.001   4.3504   1.7414   5.7627   1.5946 -1.412253 2.361200 
1 1 1   23   23   28 o   3.4065   1.0371   2.0053   13.740   13.738   17.446 -17.1645   22.299   3.8423   1.5239   2.9707   1.4072 0.8716202 2.074252 
1 1 1   23   23   29 o   5.1440   1.2018   31.012   14.156   20.806   17.570   49.895   23.899   4.2323   1.5660   6.0558   1.8235 -1.823471 2.403598 
1 1 1   23   24    0 o   16.859   0.6107  287.324   20.565  267.401   28.640  308.529   29.547   16.252   0.8811   17.466   0.8459 -1.213518 1.221397 
1 1 1   23   24    1 o   21.658   0.7318  497.999   29.314  417.383   49.925  540.415   36.214   20.183   1.2368   23.133   0.7827 -2.949926 1.463672 
1 1 1   23   24    2 o   11.486   0.7069  131.581   16.087  113.557   21.152  156.312   24.777   10.570   1.0005   12.402   0.9989 -1.831628 1.413799 
1 1 1   23   24    3 o   18.098   0.7917  341.129   25.184  349.190   29.530  319.627   48.228   18.589   0.7943   17.606   1.3697 0.9835892 1.583304 
1 1 1   23   24    4 o   25.071   0.6970  620.488   32.701  588.752   39.338  691.474   58.833   24.128   0.8152   26.015   1.1308 -1.886372 1.393972 
1 1 1   23   24    5 o   13.163   0.8548  170.122   20.707  159.239   24.507  197.275   38.711   12.515   0.9791   13.811   1.4014 -1.296271 1.709598 
1 1 1   23   24    6 o   16.938   0.7622  286.812   23.340  278.926   27.475  307.256   44.237   16.600   0.8276   17.277   1.2802 -0.6775322 1.524423 
1 1 1   23   24    7 f   9.8819   0.9836   84.156   17.564   63.376   20.225  147.909   35.425   7.8418   1.2895   11.922   1.4857 -4.080216 1.967281 
1 1 1   23   24    8 o   11.726   0.9988  137.283   20.081  132.279   22.925  153.782   41.625   11.391   1.0063   12.060   1.7257 -0.6695786 1.997639 
1 1 1   23   24    9 o   8.8367   1.2113   72.343   17.725   63.072   19.850  108.823   39.374   7.8137   1.2702   9.8596   2.0630 -2.045965 2.422659 
1 1 1   23   24   10 o   25.967   0.5828  682.523   30.220  636.534   41.578  734.026   44.000   25.039   0.8302   26.895   0.8180 -1.855152 1.165526 
1 1 1   23   24   11 o   6.2785   1.1920   41.115   15.003   32.697   18.890   55.498   24.692   5.4902   1.6135   7.0669   1.7550 -1.576713 2.384009 
1 1 1   23   24   12 o   14.510   0.6523  214.764   18.901  212.007   25.945  217.882   27.592   14.418   0.8997   14.602   0.9448 -0.1838150 1.304669 
1 1 1   23   24   13 o   11.859   0.7287  143.443   17.207  126.435   23.357  163.626   25.445   11.088   1.0532   12.629   1.0074 -1.540643 1.457443 
1 1 1   23   24   14 o   15.338   0.7248  239.211   21.455  231.814   26.841  252.301   35.705   15.065   0.8908   15.611   1.1436 -0.5459652 1.449624 
1 1 1   23   24   15 o   16.461   0.7078  274.395   22.532  261.707   28.179  296.888   37.520   15.996   0.8808   16.927   1.1083 -0.9313726 1.415695 
1 1 1   23   24   16 o   10.287   0.9651  114.815   18.456  120.708   22.724  103.397   31.634   10.801   1.0520   9.7742   1.6183 1.026310 1.930137 
1 1 1   23   24   17 o   4.9994   1.2776   25.105   15.709   27.308   18.634   19.694   29.207   5.0295   1.6254   4.9694   1.9716 0.6015873E-01 2.555173 
1 1 1   23   24   18 o   4.3845   1.2297   13.783   15.077   11.677   18.143   18.485   27.107   3.9685   1.5604   4.8004   1.9010 -0.8318617 2.459397 
1 1 1   23   24   19 o   11.941   0.8460  142.823   19.194  127.922   23.262  174.607   33.974   11.084   1.0494   12.798   1.3273 -1.714188 1.692032 
1 1 1   23   24   20 o   16.518   0.7522  282.143   23.433  275.522   28.607  295.643   40.851   16.345   0.8751   16.691   1.2237 -0.3459988 1.504446 
1 1 1   23   24   21 o   4.0696   1.2537   1.5055   19.431  -8.1303   27.799   10.711   27.171   3.7598   1.7059   4.3794   1.8376 -0.6196454 2.507340 
1 1 1   23   24   22 o   4.7589   1.3523   16.626   20.583  -0.5172   28.430   35.510   29.839   3.9883   1.7738   5.5294   2.0418 -1.541158 2.704628 
1 1 1   23   24   23 o   5.5290   2.0229   36.566   29.191   0.0000   0.0000   36.566   29.191  ?   ?    5.5290   2.0229      ?      ? 
1 1 1   23   24   24 o   3.5143   1.1363 -13.1516   17.288 -25.2943   21.645   8.2373   28.728   2.7790   1.3354   4.2496   1.8388 -1.470566 2.272550 
1 1 1   23   24   25 o   10.138   0.8894  113.687   17.713  114.076   27.658  113.417   23.062   10.057   1.3750   10.219   1.1284 -0.1617947 1.778776 
1 1 1   23   24   26 o   9.6220   0.9424  101.208   17.779  133.267   28.162   79.963   22.925   10.876   1.2947   8.3684   1.3697 2.507179 1.884809 
1 1 1   23   24   27 f   4.9292   1.2504   29.659   15.553   37.076   24.021   24.305   20.407   5.3155   1.8468   4.5430   1.6863 0.7725172 2.500870 
1 1 1   23   24   28 o   3.5678   1.1167   0.2864   14.106  -6.5733   16.561   18.417   26.924   2.7978   1.2871   4.3377   1.8252 -1.539909 2.233340 
1 1 1   23   25    0 o   22.087   0.7331  491.483   29.644  483.117   35.291  511.530   54.631   21.853   0.8075   22.320   1.2238 -0.4672127 1.466194 
1 1 1   23   25    1 o   17.601   0.7672  308.584   23.640  300.474   27.309  332.827   47.214   17.237   0.7922   17.965   1.3140 -0.7286377 1.534359 
1 1 1   23   25    2 o   15.220   0.9564  237.110   28.864  222.804   37.985  256.660   44.403   14.703   1.2917   15.736   1.4109 -1.032622 1.912861 
1 1 1   23   25    3 o   22.585   0.8212  521.688   36.988  506.771   50.156  539.474   54.766   22.248   1.1272   22.922   1.1946 -0.6738377 1.642451 
1 1 1   23   25    4 o   8.1291   1.1912   68.557   17.327   65.401   20.358   76.851   33.006   7.9624   1.2784   8.2958   2.0104 -0.3333921 2.382417 
1 1 1   23   25    5 o   8.1892   0.9925   71.644   15.413   47.776   21.305   97.857   22.327   6.6137   1.6228   9.7647   1.1432 -3.150953 1.985090 
1 1 1   23   25    6 o   8.7184   0.8010   77.705   13.933   84.418   20.557   72.002   18.948   9.0647   1.1339   8.3720   1.1316 0.6926699 1.601998 
1 1 1   23   25    7 f   6.2546   1.0451   42.577   12.865   43.468   18.012   41.649   18.382   6.3273   1.4539   6.1819   1.5017 0.1454625 2.090162 
1 1 1   23   25    8 o   12.794   0.6550  168.120   16.603  142.995   23.598  192.748   23.363   11.821   0.9982   13.768   0.8485 -1.946904 1.310057 
1 1 1   23   25    9 o   13.374   0.6681  182.328   17.845  174.724   24.464  190.975   26.088   13.080   0.9352   13.669   0.9543 -0.5888338 1.336126 
1 1 1   23   25   10 o   6.7814   1.1327   50.701   14.941   50.854   19.434   50.480   23.364   6.8316   1.4662   6.7313   1.7270 0.1002555 2.265421 
1 1 1   23   25   11 o   8.1467   0.9752   69.663   15.183   66.253   19.379   75.084   24.435   7.9874   1.2131   8.3059   1.5272 -0.3184495 1.950372 
1 1 1   23   25   12 f   10.954   0.7889  122.783   17.162  113.299   22.694  135.453   26.231   10.475   1.0832   11.432   1.1473 -0.9565477 1.577837 
1 1 1   23   25   13 o   5.7828   1.1664   36.937   14.158   32.698   19.281   41.896   20.856   5.4486   1.6372   6.1169   1.6616 -0.6683230 2.332710 
1 1 1   23   25   14 o   4.9680   1.1076   21.006   13.967   1.2111   18.539   46.988   21.240   3.4704   1.4892   6.4656   1.6400 -2.995288 2.215290 
1 1 1   23   25   15 o   4.7965   1.1475   23.782   13.721   32.578   18.161   12.085   20.943   5.4182   1.5791   4.1747   1.6653 1.243554 2.295005 
1 1 1   23   25   16 o   13.995   0.6467  201.351   18.094  194.473   25.159  208.720   26.040   13.747   0.9150   14.242   0.9142 -0.4950151 1.293454 
1 1 1   23   25   17 o   11.614   0.8521  133.560   18.773  116.843   22.657  170.173   33.531   10.587   1.0700   12.640   1.3264 -2.052549 1.704162 
1 1 1   23   25   18 o   5.0837   1.2649   21.438   15.215   11.358   18.071   45.982   28.199   3.9214   1.5524   6.2460   1.9975 -2.324599 2.529797 
1 1 1   23   25   19 f   2.9761   1.0024 -24.3080   13.816 -31.3716   16.153  -5.0604   26.664   2.1642   1.0646   3.7881   1.6988 -1.623930 2.004880 
1 1 1   23   25   20 o   6.6599   1.4693   55.290   21.848   64.528   31.558   46.788   30.277   7.1541   2.0807   6.1657   2.0752 0.9884596 2.938649 
1 1 1   23   25   21 o   8.4302   1.3372   87.428   21.981   90.151   31.674   84.898   30.529   8.5524   1.9011   8.3081   1.8811 0.2442923 2.674407 
1 1 1   23   25   22 o   5.4060   1.3360   31.073   20.048   4.1670   28.572   57.165   28.136   4.1137   1.8059   6.6983   1.9694 -2.584664 2.672037 
1 1 1   23   25   23 o   9.9554   1.6433  116.024   32.719   0.0000   0.0000  116.024   32.719  ?   ?    9.9554   1.6433      ?      ? 
1 1 1   23   25   24 o   10.854   1.0385  135.498   22.440  131.282   30.172  140.717   33.571   10.726   1.4065   10.983   1.5284 -0.2565775 2.077046 
1 1 1   23   25   25 o   2.9087   0.9778 -17.4621   15.102 -12.1094   18.737 -27.3866   25.514   2.8371   1.3269   2.9803   1.4366 -0.1432037 1.955601 
1 1 1   23   25   26 o   4.6155   1.2920   22.539   17.777   12.301   23.302   36.793   27.495   3.9938   1.6901   5.2372   1.9547 -1.243426 2.584075 
1 1 1   23   26    0 f   11.561   0.7316  136.516   16.894  132.926   23.197  140.570   24.654   11.403   1.0171   11.718   1.0520 -0.3143921 1.463268 
1 1 1   23   26    1 f   18.048   0.5840  328.351   21.006  297.199   28.434  365.784   31.169   17.110   0.8309   18.985   0.8209 -1.875282 1.167988 
1 1 1   23   26    2 o   14.428   0.6112  210.735   17.596  198.003   23.914  225.766   25.984   13.957   0.8567   14.899   0.8720 -0.9420223 1.222466 
1 1 1   23   26    3 o   13.425   0.6454  183.020   17.295  169.001   23.693  199.013   25.306   12.875   0.9201   13.976   0.9054 -1.100773 1.290849 
1 1 1   23   26    4 o   8.3831   0.9289   74.459   15.117   80.707   20.916   67.625   21.873   8.8385   1.1832   7.9277   1.4322 0.9107976 1.857769 
1 1 1   23   26    5 o   9.8287   0.8167   99.180   15.984   94.139   21.440  105.487   23.983   9.5579   1.1216   10.100   1.1873 -0.5416851 1.633300 
1 1 1   23   26    6 o   11.044   0.7687  125.086   16.858  121.740   22.405  129.451   25.592   10.891   1.0286   11.197   1.1428 -0.3060379 1.537489 
1 1 1   23   26    7 o   12.569   0.6434  161.378   16.099  181.743   23.079  142.075   22.469   13.355   0.8641   11.784   0.9534 1.570911 1.286704 
1 1 1   23   26    8 o   12.378   0.6589  156.938   16.282  147.560   23.155  166.109   22.899   12.001   0.9647   12.754   0.8977 -0.7524261 1.317766 
1 1 1   23   26    9 o   9.6648   0.7323   96.279   14.128   94.063   20.467   98.295   19.527   9.5487   1.0717   9.7810   0.9982 -0.2323532 1.464596 
1 1 1   23   26   10 o   5.3689   1.1681   30.789   13.604   26.813   17.650   36.608   21.352   4.9950   1.5785   5.7427   1.7223 -0.7476249 2.336263 
1 1 1   23   26   11 o   7.7043   1.0298   61.955   15.357   48.495   19.855   81.995   24.226   6.6085   1.5321   8.8001   1.3765 -2.191574 2.059604 
1 1 1   23   26   12 o   8.2189   0.9358   70.396   15.196   65.559   19.759   77.398   23.776   7.9014   1.2504   8.5364   1.3926 -0.6349993 1.871583 
1 1 1   23   26   13 o   9.1054   0.8649   84.859   15.552   72.373   20.197  103.049   24.378   8.3056   1.2158   9.9051   1.2306 -1.599454 1.729898 
1 1 1   23   26   14 o   3.5667   1.0597   1.3959   13.150  -7.9616   17.684   12.971   19.668   3.0000   1.3609   4.1333   1.6248 -1.133310 2.119459 
1 1 1   23   26   15 o   4.0765   1.1149   13.378   13.052   17.367   17.802   8.7420   19.193   4.2888   1.5782   3.8642   1.5752 0.4246414 2.229777 
1 1 1   23   26   16 o   2.9399   0.9461  -8.1005   12.199  -4.9954   16.206 -12.1600   18.530   2.9602   1.3262   2.9196   1.3496 0.4059958E-01 1.892189 
1 1 1   23   26   17 o   5.9332   1.1803   42.831   14.948   50.728   18.429   27.642   25.559   6.7336   1.4135   5.1328   1.8906 1.600762 2.360589 
1 1 1   23   26   18 o   10.269   0.9337  112.601   17.987  109.278   21.856  119.575   31.664   10.173   1.0742   10.365   1.5274 -0.1919346 1.867310 
1 1 1   23   26   19 o   11.077   0.8614  129.833   18.255  122.958   22.520  143.010   31.176   10.769   1.0456   11.384   1.3692 -0.6158009 1.722842 
1 1 1   23   26   20 f   6.0349   1.2327   47.325   16.605   25.929   29.021   57.738   20.246   5.0039   1.9716   7.0659   1.4801 -2.061989 2.465317 
1 1 1   23   26   21 o   6.6683   1.1959   42.258   17.138  101.260   30.507   15.051   20.716   9.1798   1.7250   4.1567   1.6569 5.023042 2.391817 
1 1 1   23   26   22 o   7.1242   1.1004   73.402   17.462   14.181   30.149  103.295   21.420   4.4729   1.9087   9.7755   1.0956 -5.302582 2.200795 
1 1 1   23   26   23 o   3.3702   1.4734   2.1996   18.845   0.0000   0.0000   2.1996   18.845  ?   ?    3.3702   1.4734      ?      ? 
1 1 1   23   26   24 o   5.8830   1.2457   45.543   16.015   38.516   24.379   50.876   21.241   5.4162   1.8617   6.3497   1.6555 -0.9335551 2.491316 
1 1 1   23   26   25 o   3.3096   1.0429   0.3199   13.833   4.0824   21.102  -2.5155   18.319   3.5279   1.5503   3.0913   1.3953 0.4366040 2.085720 
1 1 1   23   27    0 o   12.561   0.7017  160.586   17.558  142.895   23.823  181.621   25.978   11.804   1.0091   13.319   0.9752 -1.514692 1.403339 
1 1 1   23   27    1 o   14.412   0.6184  210.002   17.688  176.456   23.965  250.144   26.215   13.146   0.9115   15.678   0.8361 -2.531696 1.236849 
1 1 1   23   27    2 o   5.1483   1.1334   27.603   12.731   23.787   16.394   33.398   20.205   4.7591   1.5232   5.5374   1.6787 -0.7783279 2.266747 
1 1 1   23   27    3 o   4.6052   1.1116   21.324   12.778   28.427   16.415   10.402   20.355   5.1241   1.5036   4.0864   1.6377 1.037703 2.223269 
1 1 1   23   27    4 o   17.582   0.5960  314.582   20.938  297.277   29.073  333.232   30.181   17.077   0.8512   18.087   0.8343 -1.009998 1.191901 
1 1 1   23   27    5 o   8.4279   0.8994   74.300   15.067   75.207   20.315   73.192   22.463   8.5065   1.1941   8.3493   1.3452 0.1571989 1.798712 
1 1 1   23   27    6 o   11.502   0.7518  135.732   17.150  113.284   23.339  162.079   25.286   10.457   1.1160   12.548   1.0076 -2.091301 1.503533 
1 1 1   23   27    7 o   6.9945   1.0601   53.164   14.219   49.064   18.507   59.069   22.212   6.6898   1.4268   7.2992   1.5683 -0.6093245 2.120198 
1 1 1   23   27    8 o   7.0576   0.9537   55.222   12.957   36.283   18.563   73.219   18.095   5.7095   1.5746   8.4056   1.0764 -2.696105 1.907329 
1 1 1   23   27    9 o   12.367   0.6415  157.040   15.853  154.963   22.806  158.982   22.053   12.280   0.9286   12.453   0.8854 -0.1734285 1.283066 
1 1 1   23   27   10 o   3.3444   0.9665  -0.2779   11.473 -16.6329   16.324   15.685   16.127   2.5732   1.2144   4.1155   1.5040 -1.542291 1.933014 
1 1 1   23   27   11 o   10.292   0.7954  112.186   16.051  122.018   21.383   99.496   24.294   10.866   0.9839   9.7166   1.2501 1.149822 1.590887 
1 1 1   23   27   12 o   13.191   0.6723  178.115   17.656  162.067   23.672  198.235   26.506   12.530   0.9446   13.852   0.9568 -1.322146 1.344516 
1 1 1   23   27   13 o   7.4919   1.0227   59.939   14.872   36.844   19.605   91.245   22.825   5.6964   1.6351   9.2874   1.2288 -3.590930 2.045370 
1 1 1   23   27   14 o   8.9110   0.8892   85.629   15.515   91.545   20.495   77.689   23.744   9.3410   1.0970   8.4811   1.3998 0.8598852 1.778467 
1 1 1   23   27   15 o   7.7318   0.9365   65.136   14.161   65.323   19.554   64.930   20.536   7.8179   1.2506   7.6457   1.3944 0.1722245 1.873004 
1 1 1   23   27   16 o   6.6314   1.0151   48.942   13.647   28.495   18.556   73.033   20.141   5.0125   1.6222   8.2502   1.2206 -3.237769 2.030099 
1 1 1   23   27   17 f   6.4770   1.1095   53.967   15.370   70.234   19.177   24.744   25.703   8.0728   1.1877   4.8813   1.8744 3.191483 2.219051 
1 1 1   23   27   18 o   4.2962   1.1746   13.974   14.009   5.6353   17.276   29.986   23.941   3.4844   1.4638   5.1080   1.8374 -1.623597 2.349253 
1 1 1   23   27   19 o   4.8051   1.2417   19.076   14.732   8.7742   17.409   45.065   27.651   3.6470   1.4950   5.9632   1.9830 -2.316247 2.483367 
1 1 1   23   27   20 o   5.2767   1.2441   35.191   16.262   16.929   28.866   43.682   19.683   4.5454   1.8997   6.0079   1.6069 -1.462430 2.488182 
1 1 1   23   27   21 o   8.6598   1.1795   94.594   18.268   80.807   32.362  101.041   22.131   7.7221   2.0581   9.5974   1.1529 -1.875337 2.359042 
1 1 1   23   27   22 o   5.7292   1.3140   38.830   16.323   59.347   29.278   29.577   19.662   6.5517   2.0273   4.9067   1.6722 1.645026 2.627980 
1 1 1   23   27   23 o   2.9635   0.9697  -8.3070   13.461  -8.0176   20.404  -8.5301   17.911   3.0691   1.4179   2.8579   1.3232 0.2112374 1.939385 
1 1 1   23   27   24 o   2.7724   0.9246 -13.6517   13.407 -19.7788   20.049  -8.6954   18.032   2.6983   1.2936   2.8466   1.3213 -0.1482940 1.849113 
1 1 1   23   28    0 o   17.493   0.5943  312.435   20.789  319.370   29.439  305.537   29.361   17.691   0.8320   17.296   0.8488 0.3944149 1.188584 
1 1 1   23   28    1 o   12.328   0.6733  157.558   16.334  165.686   21.633  146.780   24.912   12.734   0.8494   11.921   1.0449 0.8134241 1.346556 
1 1 1   23   28    2 o   8.2502   0.8387   70.934   13.683   70.541   18.049   71.465   20.983   8.2488   1.0941   8.2516   1.2715 -0.2742767E-02 1.677365 
1 1 1   23   28    3 o   10.036   0.7495  105.057   14.883  111.243   20.050   97.467   22.209   10.397   0.9642   9.6756   1.1477 0.7217541 1.498960 
1 1 1   23   28    4 o   5.5477   1.1620   32.852   14.173   21.855   19.056   46.467   21.204   4.6675   1.6435   6.4279   1.6431 -1.760364 2.323961 
1 1 1   23   28    5 o   4.2836   1.1439   15.488   13.687   21.662   18.610   8.2141   20.199   4.6360   1.6247   3.9312   1.6108 0.7047930 2.287846 
1 1 1   23   28    6 o   8.8258   0.8728   81.832   15.322   82.242   20.676   81.333   22.819   8.8733   1.1651   8.7784   1.2997 0.9484673E-01 1.745505 
1 1 1   23   28    7 o   5.8304   1.1311   38.227   13.498   39.057   17.707   37.077   20.855   5.9196   1.4952   5.7411   1.6976 0.1784849 2.262190 
1 1 1   23   28    8 o   4.2773   1.1432   15.020   13.136   10.656   16.717   22.063   21.236   3.8148   1.4985   4.7398   1.7268 -0.9250064 2.286318 
1 1 1   23   28    9 o   3.8040   1.0539   10.682   11.608   12.367   17.462   9.3470   15.538   3.9600   1.5383   3.6480   1.4410 0.3120115 2.107778 
1 1 1   23   28   10 o   8.5746   0.8000   78.041   13.495   63.734   19.342   91.610   18.836   7.7565   1.2468   9.3927   1.0027 -1.636209 1.600002 
1 1 1   23   28   11 o   7.8101   0.8877   66.192   13.389   57.519   19.324   74.201   18.569   7.2101   1.3904   8.4101   1.1039 -1.199950 1.775396 
1 1 1   23   28   12 o   13.145   0.6561  178.636   17.224  169.061   23.622  189.505   25.169   12.772   0.9248   13.519   0.9309 -0.7470264 1.312157 
1 1 1   23   28   13 o   11.330   0.7287  133.898   16.424  116.016   22.427  154.578   24.118   10.499   1.0681   12.160   0.9917 -1.661798 1.457463 
1 1 1   23   28   14 o   11.681   0.7213  144.148   16.720  147.371   22.477  140.155   25.017   11.869   0.9469   11.493   1.0883 0.3753672 1.442576 
1 1 1   23   28   15 o   13.981   0.6587  203.773   18.274  171.369   24.926  241.429   26.870   12.754   0.9772   15.209   0.8834 -2.455004 1.317313 
1 1 1   23   28   16 o   7.9073   1.0937   77.464   16.017   91.246   20.205   54.158   26.275   9.2378   1.0936   6.5767   1.8944 2.661063 2.187440 
1 1 1   23   28   17 o   8.1245   1.0176   70.746   15.768   56.390   19.685   96.448   26.339   6.9780   1.4575   9.2710   1.4205 -2.292931 2.035223 
1 1 1   23   28   18 o   8.4698   1.0523   86.953   16.081   96.742   20.073   69.412   26.869   9.4957   1.0569   7.4438   1.8200 2.051898 2.104641 
1 1 1   23   28   19 o   4.0042   1.1503   13.479   13.776   13.152   16.773   14.157   24.151   3.8117   1.4998   4.1966   1.7444 -0.3849590 2.300543 
1 1 1   23   28   20 o   4.4436   1.2487   17.488   15.730   33.148   27.829   10.135   19.069   5.1445   1.9564   3.7427   1.5524 1.401791 2.497470 
1 1 1   23   28   21 o   5.4576   1.2653   33.287   15.692   61.056   27.527   19.919   19.100   6.6670   1.9445   4.2482   1.6195 2.418833 2.530555 
1 1 1   23   28   22 o   6.7130   1.2706   58.725   16.814   67.385   28.518   54.110   20.817   6.9055   1.9689   6.5206   1.6067 0.3849487 2.541206 
1 1 1   23   29    0 o   4.7178   1.1504   20.693   13.751   9.3760   18.537   34.544   20.507   3.8719   1.5589   5.5636   1.6922 -1.691767 2.300852 
1 1 1   23   29    1 o   6.6474   1.0797   49.646   13.909   51.644   18.147   46.800   21.657   6.8686   1.3690   6.4262   1.6698 0.4423966 2.159315 
1 1 1   23   29    2 o   12.956   0.6521  171.304   16.776  161.281   22.198  184.655   25.618   12.532   0.8857   13.380   0.9574 -0.8478289 1.304195 
1 1 1   23   29    3 o   9.6626   0.7666   96.142   14.715   88.256   19.476  106.633   22.463   9.2156   1.0567   10.110   1.1110 -0.8940630 1.533249 
1 1 1   23   29    4 o   10.224   0.7736  108.433   15.708   91.986   21.455  127.435   23.061   9.3729   1.1445   11.075   1.0411 -1.702168 1.547241 
1 1 1   23   29    5 o   5.1235   1.1696   28.239   13.771   21.885   18.747   35.687   20.296   4.6278   1.6300   5.6192   1.6778 -0.9913349 2.339228 
1 1 1   23   29    6 o   17.684   0.5904  321.260   20.857  326.432   28.949  315.677   30.076   17.845   0.8111   17.523   0.8582 0.3220119 1.180847 
1 1 1   23   29    7 o   17.588   0.5854  316.262   20.518  281.626   28.080  355.937   30.053   16.548   0.8485   18.628   0.8067 -2.080292 1.170731 
1 1 1   23   29    8 o   9.2457   0.8081   88.472   14.645   66.976   19.482  116.402   22.206   7.9409   1.2267   10.550   1.0524 -2.609512 1.616225 
1 1 1   23   29    9 o   8.3871   0.8632   75.528   14.218   79.088   18.754   70.716   21.804   8.6765   1.0807   8.0976   1.3463 0.5789051 1.726432 
1 1 1   23   29   10 o   4.8236   0.8981   23.384   11.349  -5.6682   16.576   49.018   15.570   2.9515   1.3302   6.6957   1.2071 -3.744227 1.796255 
1 1 1   23   29   11 o   5.9167   1.0298   39.839   12.118   45.738   17.813   34.757   16.533   6.3329   1.4391   5.5004   1.4733 0.8325243 2.059531 
1 1 1   23   29   12 o   5.8369   0.9972   40.050   11.779   28.005   17.319   50.416   16.066   4.9343   1.5641   6.7395   1.2375 -1.805237 1.994463 
1 1 1   23   29   13 o   2.7809   0.8871 -11.3895   11.583   4.9011   15.292 -33.3181   17.742   3.2982   1.3810   2.2635   1.1140 1.034682 1.774245 
1 1 1   23   29   14 o   12.301   0.6822  160.338   16.682  169.191   22.847  150.228   24.415   12.709   0.8989   11.893   1.0264 0.8151474 1.364362 
1 1 1   23   29   15 o   3.8958   1.0825   9.9509   12.841  -0.7467   17.034   24.034   19.545   3.1511   1.3885   4.6406   1.6611 -1.489546 2.165038 
1 1 1   23   29   16 o   5.0619   1.2415   30.118   14.393   30.250   16.765   29.747   28.068   5.0459   1.5290   5.0780   1.9565 -0.3205061E-01 2.483082 
1 1 1   23   29   17 o   4.5685   1.1047   24.265   13.697   36.188   17.065   2.6704   22.965   5.4746   1.5097   3.6625   1.6132 1.812059 2.209398 
1 1 1   23   29   18 o   4.2181   1.1617   17.731   13.759   14.807   17.431   22.562   22.409   3.9190   1.5329   4.5171   1.7460 -0.5980897 2.323411 
1 1 1   23   29   19 o   4.6516   1.2840   23.572   17.407   35.576   26.338   14.261   23.196   5.2085   1.9191   4.0948   1.7065 1.113604 2.568094 
1 1 1   23   29   20 o   12.453   0.8371  169.452   19.234  189.383   35.174  160.951   22.973   12.701   1.3847   12.206   0.9411 0.4953823 1.674217 
1 1 1   23   30    0 o   2.8011   0.9251 -17.1429   12.885 -26.2222   17.438  -6.2229   19.124   2.4176   1.1708   3.1846   1.4326 -0.7669554 1.850152 
1 1 1   23   30    1 o   4.5826   1.1535   21.471   13.424   25.266   17.672   16.293   20.641   4.8202   1.5844   4.3449   1.6767 0.4752469 2.306904 
1 1 1   23   30    2 o   10.797   0.7265  117.426   15.370   90.927   19.905  156.557   24.188   9.3221   1.0676   12.272   0.9855 -2.950360 1.452931 
1 1 1   23   30    3 o   6.4420   1.0854   45.384   13.471   39.253   16.985   55.781   22.118   5.9039   1.4492   6.9802   1.6162 -1.076273 2.170781 
1 1 1   23   30    4 f   9.4390   0.8023   95.474   14.858  110.494   20.438   78.638   21.639   10.297   0.9924   8.5810   1.2609 1.716077 1.604583 
1 1 1   23   30    5 o   10.021   0.7633  105.478   15.287  102.006   21.118  109.299   22.157   9.8518   1.0718   10.191   1.0871 -0.3389931 1.526584 
1 1 1   23   30    6 o   7.1129   1.0136   57.511   14.059   69.615   19.352   43.981   20.460   8.0785   1.1977   6.1474   1.6355 1.931122 2.027174 
1 1 1   23   30    7 o   13.156   0.6617  179.355   17.187  143.424   23.352  221.823   25.387   11.690   0.9988   14.622   0.8681 -2.932715 1.323332 
1 1 1   23   30    8 o   9.9326   0.7604  106.005   14.848  114.232   19.844   95.539   22.382   10.439   0.9505   9.4261   1.1872 1.012998 1.520820 
1 1 1   23   30    9 o   7.7742   0.8836   65.406   13.638   63.097   18.109   68.431   20.729   7.6486   1.1838   7.8999   1.3120 -0.2513075 1.767121 
1 1 1   23   30   10 o   9.9970   0.7401  105.716   14.761   98.974   20.027  113.734   21.840   9.6552   1.0371   10.339   1.0562 -0.6837187 1.480256 
1 1 1   23   30   11 o   8.5273   0.7597   77.410   12.891   80.036   19.343   75.313   17.290   8.6334   1.1202   8.4213   1.0266 0.2121124 1.519464 
1 1 1   23   30   12 o   4.1901   1.0046   18.781   10.717   8.1213   16.127   27.211   14.342   3.5245   1.4412   4.8557   1.3999 -1.331156 2.009160 
1 1 1   23   30   13 o   7.9837   0.8012   69.287   12.725   65.530   18.601   72.592   17.447   7.7415   1.2014   8.2259   1.0605 -0.4844198 1.602486 
1 1 1   23   30   14 o   5.3545   0.9743   29.867   12.813   2.2622   17.321   63.231   19.043   3.2803   1.4236   7.4287   1.3306 -4.148440 1.948599 
1 1 1   23   30   15 o   4.2255   1.1184   19.184   12.703   17.938   17.174   20.691   18.877   4.1143   1.5430   4.3367   1.6195 -0.2223687 2.236892 
1 1 1   23   30   16 o   4.1482   1.1913   13.962   14.152   9.6728   16.711   24.834   26.607   3.5826   1.4662   4.7138   1.8781 -1.131191 2.382656 
1 1 1   23   30   17 o   6.2535   1.2451   51.216   15.556   51.394   18.526   50.789   28.643   6.5137   1.4584   5.9933   2.0184 0.5203490 2.490161 
1 1 1   23   30   18 o   3.1695   1.0040  -0.4469   12.867   1.1904   16.275  -3.1758   21.012   3.0865   1.3588   3.2526   1.4785 -0.1660423 2.008095 
1 1 1   23   31    0 o   6.6518   1.0652   50.618   13.892   42.402   19.215   59.615   20.109   6.0404   1.5745   7.2632   1.4352 -1.222797 2.130449 
1 1 1   23   31    1 o   4.6321   1.1616   22.399   13.626   16.322   18.633   29.385   19.978   4.1900   1.5990   5.0741   1.6854 -0.8840871 2.323274 
1 1 1   23   31    2 o   7.1746   0.9638   54.868   13.356   41.203   17.168   75.818   21.257   5.9900   1.4488   8.3592   1.2715 -2.369153 1.927623 
1 1 1   23   31    3 o   5.0713   1.1333   28.506   12.557   23.978   15.825   36.202   20.632   4.6187   1.4984   5.5240   1.7006 -0.9053144 2.266586 
1 1 1   23   31    4 o   3.5609   0.9954   4.7674   12.283   20.841   15.918 -18.8873   19.311   4.3731   1.5043   2.7487   1.3041 1.624448 1.990898 
1 1 1   23   31    5 o   3.8831   0.9797   1.9521   12.471 -25.7952   16.961   34.603   18.399   2.3493   1.1416   5.4169   1.5925 -3.067557 1.959459 
1 1 1   23   31    6 o   6.5365   1.0706   50.062   13.722   53.050   18.865   46.705   19.997   6.7947   1.4333   6.2782   1.5906 0.5164905 2.141158 
1 1 1   23   31    7 o   7.7238   0.8917   65.068   13.741   63.078   18.689   67.409   20.273   7.6129   1.2275   7.8347   1.2938 -0.2218103 1.783434 
1 1 1   23   31    8 o   15.308   0.5947  244.279   18.157  221.256   25.380  268.415   25.986   14.545   0.8724   16.070   0.8085 -1.525048 1.189486 
1 1 1   23   31    9 o   6.8319   0.9940   53.511   13.094   50.032   17.729   57.686   19.423   6.5934   1.3883   7.0703   1.4228 -0.4769597 1.987941 
1 1 1   23   31   10 o   10.477   0.7176  117.145   15.027  115.204   20.814  119.258   21.719   10.396   1.0011   10.559   1.0285 -0.1632204 1.435241 
1 1 1   23   31   11 o   6.0987   1.0504   43.787   12.932   31.386   17.533   58.582   19.150   5.1015   1.5672   7.0959   1.3991 -1.994364 2.100878 
1 1 1   23   31   12 o   3.6498   0.9803   9.7789   10.615   22.838   15.694  -1.2347   14.413   4.4325   1.4941   2.8670   1.2696 1.565514 1.960629 
1 1 1   23   31   13 o   4.3766   1.0098   22.388   10.730   12.650   16.274   29.876   14.270   3.7363   1.4751   5.0169   1.3794 -1.280591 2.019507 
1 1 1   23   31   14 o   3.1536   0.9360   3.4913   10.580  -7.6914   16.127   11.941   14.018   2.7436   1.2651   3.5636   1.3800 -0.8199375 1.872078 
1 1 1   23   31   15 o   5.3798   1.0976   36.342   12.567   41.996   17.959   30.916   17.592   5.8004   1.5271   4.9591   1.5768 0.8412199 2.195101 
1 1 1   23   31   16 o   6.2419   1.2219   50.745   15.095   49.319   18.186   53.904   27.064   6.3316   1.4652   6.1523   1.9558 0.1793270 2.443710 
1 1 1   23   32    0 o   6.0494   1.1047   43.280   13.477   40.405   18.924   46.237   19.196   5.8335   1.5821   6.2653   1.5423 -0.4318275 2.209434 
1 1 1   23   32    1 o   11.982   0.6802  151.559   16.286  146.688   23.246  156.254   22.823   11.776   0.9870   12.187   0.9363 -0.4112434 1.360447 
1 1 1   23   32    2 o   11.274   0.6877  131.694   15.336  109.337   20.246  161.793   23.491   10.158   0.9966   12.390   0.9480 -2.231947 1.375444 
1 1 1   23   32    3 o   5.0719   1.0365   24.530   12.371   6.5459   15.783   53.186   19.923   3.4126   1.4137   6.7313   1.5163 -3.318682 2.073044 
1 1 1   23   32    4 o   5.7701   1.0987   36.848   13.012   25.274   16.495   55.921   21.174   4.6831   1.5303   6.8570   1.5769 -2.173907 2.197358 
1 1 1   23   32    5 o   5.1061   1.1404   29.677   13.254   20.442   17.542   41.962   20.232   4.3424   1.5713   5.8697   1.6531 -1.527334 2.280715 
1 1 1   23   32    6 o   10.392   0.7344  116.183   15.195  105.629   21.676  126.381   21.308   9.8861   1.0963   10.897   0.9777 -1.011278 1.468887 
1 1 1   23   32    7 o   9.2070   0.7918   93.633   14.170  116.021   19.928   70.735   20.154   10.441   0.9543   7.9730   1.2639 2.468010 1.583681 
1 1 1   23   32    8 o   6.5815   0.9874   49.780   12.898   36.280   17.455   66.017   19.143   5.4646   1.5342   7.6984   1.2433 -2.233756 1.974712 
1 1 1   23   32    9 o   4.3942   1.1024   22.073   12.107   20.702   16.374   23.725   17.982   4.2768   1.5216   4.5116   1.5956 -0.2348685 2.204805 
1 1 1   23   32   10 o   3.8077   1.0603   13.080   11.861   9.4987   15.976   17.478   17.705   3.5297   1.4378   4.0857   1.5588 -0.5560255 2.120666 
1 1 1   23   32   11 o   4.3241   1.0963   20.499   12.141   13.804   16.058   29.432   18.548   3.7760   1.4728   4.8721   1.6243 -1.096109 2.192600 
1 1 1   23   32   12 o   5.7242   1.0617   40.385   12.552   30.286   17.268   51.698   18.277   4.9189   1.5620   6.5295   1.4384 -1.610657 2.123427 
1 1 1   23   32   13 o   4.3947   0.9634   23.129   10.845   4.7260   16.879   36.067   14.152   3.2899   1.4165   5.4996   1.3061 -2.209724 1.926762 
1 1 1   23   33    0 o   7.0776   0.9868   58.618   13.599   69.566   18.892   46.843   19.592   7.9498   1.1882   6.2053   1.5757 1.744528 1.973524 
1 1 1   23   33    1 o   4.2835   1.1040   19.427   12.682   11.069   17.938   27.779   17.931   3.7502   1.5251   4.8169   1.5966 -1.066718 2.207960 
1 1 1   23   33    2 o   4.4030   1.0525   18.503   11.854   5.2431   15.431   37.595   18.516   3.2745   1.3800   5.5314   1.5895 -2.256903 2.104927 
1 1 1   23   33    3 o   3.6301   1.0365   7.8852   11.420   1.1767   14.251   19.923   19.090   2.9666   1.2894   4.2937   1.6233 -1.327078 2.073086 
1 1 1   23   33    4 o   6.3671   1.0411   48.325   12.897   46.284   17.071   51.039   19.687   6.2579   1.3991   6.4763   1.5421 -0.2184105 2.082138 
1 1 1   23   33    5 o   5.8142   1.1024   42.198   13.419   51.511   18.450   31.739   19.553   6.5722   1.4432   5.0562   1.6668 1.515990 2.204791 
1 1 1   23   33    6 o   2.8275   0.9167  -8.8869   12.113   0.8572   16.702 -19.6977   17.592   3.1381   1.3791   2.5169   1.2079 0.6212616 1.833323 
1 1 1   23   33    7 o   8.3113   0.8247   76.841   13.684   82.863   19.641   71.160   19.077   8.6496   1.1354   7.9729   1.1964 0.6767035 1.649344 
1 1 1   23   33    8 o   3.1816   0.9356   1.6818   11.063   15.942   14.951 -15.5750   16.447   3.8554   1.4410   2.5079   1.1938 1.347504 1.871255 
1 1 1   23   33    9 o   2.6600   0.8689  -7.3793   10.825  -3.7353   14.124 -12.5667   16.852   2.6930   1.2195   2.6271   1.2380 0.6587458E-01 1.737708 
1 1 1   23   34    0 o   6.4592   1.0969   51.553   14.025   58.502   20.385   45.307   19.327   6.9125   1.5162   6.0058   1.5857 0.9067526 2.193896 
1 1 1   23   34    1 o   5.8427   1.1394   42.625   13.783   52.285   20.786   35.046   18.412   6.4263   1.6183   5.2591   1.6043 1.167205 2.278738 
1 1 1   23   34    2 o   3.9604   0.9788   9.5873   13.028 -27.7872   20.215   36.140   17.039   2.5392   1.2367   5.3817   1.5175 -2.842507 1.957609 
1 1 1   23   34    3 o   6.7940   1.0072   53.917   14.230   94.165   21.766   23.873   18.806   9.1368   1.1911   4.4513   1.6245 4.685485 2.014369 
1 1 1   23   34    4 o   6.2935   1.1051   49.043   14.204   68.157   21.316   33.778   19.049   7.4689   1.4793   5.1181   1.6423 2.350832 2.210297 
1 1 1   23   34    5 o   8.5154   0.8764   82.653   14.828   94.417   21.365   71.720   20.597   9.1599   1.1662   7.8709   1.3084 1.289048 1.752721 
1 1 1   24    0    0 o   6.5652   1.4382   57.171   17.580   73.088   23.782   37.995   26.104   8.0560   1.6735   5.0744   2.3395 -0.000000 0.000000 
1 1 1   24    0    1 o   12.478   0.9205  165.110   21.491  199.033   29.746  128.069   31.083   13.962   1.0801   10.995   1.4908 -0.000000 0.000000 
1 1 1   24    0    2 o   2.3655   1.0980  -8.6095   14.365   6.8254   18.347 -33.0573   23.090   2.8101   1.7174   1.9208   1.3684 -0.000000 0.000000 
1 1 1   24    0    3 o   17.095   0.7921  297.570   26.751  306.443   36.982  287.832   38.743   17.378   1.0734   16.813   1.1650 -0.000000 0.000000 
1 1 1   24    0    4 f   19.759   0.7874  396.565   30.772  408.888   42.175  382.539   44.997   20.105   1.0555   19.414   1.1686 -0.000000 0.000000 
1 1 1   24    0    5 o   14.905   0.8446  224.731   24.446  180.436   32.819  279.938   36.639   13.221   1.2679   16.588   1.1160 -0.000000 0.000000 
1 1 1   24    0    6 o   3.5608   1.3410   3.6776   16.600 -25.2298   22.543   37.923   24.536   2.0293   1.4273   5.0923   2.2705 -0.000000 0.000000 
1 1 1   24    0    7 o   3.8933   1.4441   15.585   16.496  -0.7608   21.544   38.749   25.646   2.6536   1.7185   5.1330   2.3212 -0.000000 0.000000 
1 1 1   24    0    8 o   38.955   0.8685  1530.45   67.456  1556.57   94.074  1502.80   96.779   39.306   1.1992   38.605   1.2565 -0.000000 0.000000 
1 1 1   24    0    9 o   5.4111   1.5532   41.922   18.122   55.780   24.652   25.629   26.730   6.6119   2.1148   4.2103   2.2754 -0.000000 0.000000 
1 1 1   24    0   10 o   2.8737   1.2585  -2.5432   16.403   18.362   22.199 -27.6807   24.343   3.6485   2.0376   2.0989   1.4777 -0.000000 0.000000 
1 1 1   24    0   11 o   3.8561   1.4367   18.067   17.133   35.216   23.168  -2.6314   25.452   4.8943   2.2066   2.8179   1.8405 -0.000000 0.000000 
1 1 1   24    0   12 o   18.633   0.8028  352.598   29.628  347.431   40.787  358.371   43.111   18.493   1.1120   18.773   1.1583 -0.000000 0.000000 
1 1 1   24    0   13 o   4.8550   1.6294   34.982   17.988   31.806   24.487   38.704   26.510   4.6056   2.2501   5.1044   2.3574 -0.000000 0.000000 
1 1 1   24    0   14 o   23.834   0.7892  573.725   37.392  540.308   51.910  609.763   53.908   23.106   1.1295   24.562   1.1024 -0.000000 0.000000 
1 1 1   24    0   15 o   18.358   0.8249  341.750   29.941  314.750   40.971  372.694   43.862   17.570   1.1781   19.145   1.1551 -0.000000 0.000000 
1 1 1   24    0   16 o   11.374   1.1034  138.227   21.880   92.711   29.602  193.044   32.485   9.0606   1.8465   13.688   1.2083 -0.000000 0.000000 
1 1 1   24    0   17 o   4.4168   1.5558   27.554   18.353   42.303   25.546   11.822   26.384   5.3973   2.3137   3.4363   2.0806 -0.000000 0.000000 
1 1 1   24    0   18 o   12.627   0.9662  166.540   23.686  168.670   33.081  164.299   33.928   12.725   1.3333   12.529   1.3987 -0.000000 0.000000 
1 1 1   24    0   19 f   6.6545   1.5469   58.335   19.727   37.440   27.322   81.093   28.513   4.9800   2.3845   8.3290   1.9714 -0.000000 0.000000 
1 1 1   24    0   20 o   32.510   1.1583  1068.92   75.098  1068.92   75.098   0.0000   0.0000   32.510   1.1583   32.510   1.1583 -0.000000 0.000000 
1 1 1   24    0   21 o   4.6613   2.2562   32.820   24.528   32.820   24.528   0.0000   0.0000   4.6613   2.2562   4.6613   2.2562 -0.000000 0.000000 
1 1 1   24    0   22 o   3.2950   2.0182   9.8009   25.461   9.8009   25.461   0.0000   0.0000   3.2950   2.0182   3.2950   2.0182 -0.000000 0.000000 
1 1 1   24    0   23 o   16.208   1.2269  269.750   39.247  269.750   39.247   0.0000   0.0000   16.208   1.2269   16.208   1.2269 -0.000000 0.000000 
1 1 1   24    0   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    0   25 o   14.941   1.3601  231.827   39.868   0.0000   0.0000  231.827   39.868   14.941   1.3601   14.941   1.3601 -0.000000 0.000000 
1 1 1   24    0   26 f   10.333   1.7226  117.473   32.626   0.0000   0.0000  117.473   32.626   10.333   1.7226   10.333   1.7226 -0.000000 0.000000 
1 1 1   24    0   27 o   3.9905   2.3026   21.617   29.650   0.0000   0.0000   21.617   29.650   3.9905   2.3026   3.9905   2.3026 -0.000000 0.000000 
1 1 1   24    0   28 o   2.5822   1.1997 -19.2999   17.624   13.965   24.442 -55.3253   25.436   3.4220   2.0369   1.7424   1.2683 -0.000000 0.000000 
1 1 1   24    0   29 o   10.924   1.1372  130.237   23.196  135.205   32.426  125.030   33.196   11.191   1.5299   10.657   1.6830 -0.000000 0.000000 
1 1 1   24    0   30 o   4.0623   1.5872   24.566   18.985   19.407   26.627   29.901   27.076   3.7530   2.1748   4.3715   2.3123 -0.000000 0.000000 
1 1 1   24    0   31 o   6.2803   1.4136   54.583   20.121   91.196   28.192   16.571   28.726   8.9040   1.7849   3.6565   2.1924 -0.000000 0.000000 
1 1 1   24    0   32 o   3.8805   1.5560   22.438   18.672   22.291   26.006   22.595   26.825   3.8640   2.1865   3.8971   2.2145 -0.000000 0.000000 
1 1 1   24    0   33 o   7.0285   1.5958   66.955   20.135   77.184   28.202   56.317   28.758   7.8741   2.0727   6.1828   2.4269 -0.000000 0.000000 
1 1 1   24    0   34 o   4.8139   1.5857   36.106   18.569   51.264   26.181   20.761   26.342   5.8856   2.3170   3.7421   2.1655 -0.000000 0.000000 
1 1 1   24    0   35 o   7.2295   1.5057   70.776   19.659   51.395   27.700   90.446   27.905   5.7304   2.4051   8.7287   1.8121 -0.000000 0.000000 
1 1 1   24    0   36 o   6.7053   1.5911   63.197   19.050   61.894   26.860   64.517   27.021   6.6037   2.2633   6.8069   2.2370 -0.000000 0.000000 
1 1 1   24    0   37 o   3.6321   1.4835   20.241   17.673   12.938   24.221   28.556   25.844   3.1995   1.9638   4.0647   2.2241 -0.000000 0.000000 
1 1 1   24    0   38 o   4.1779   1.5703   31.070   18.852   39.404   24.504   18.982   29.512   4.7911   2.2622   3.5647   2.1784 -0.000000 0.000000 
1 1 1   24    0   39 o   2.1004   1.0378 -20.5020   16.745  -5.0794   21.074 -46.9179   27.580   2.3145   1.5626   1.8863   1.3662 -0.000000 0.000000 
1 1 1   24    1    0 f   11.128   0.6453  124.562   14.317  112.498   20.137  136.892   20.359   10.580   0.9517   11.675   0.8719 -1.095566 1.290670 
1 1 1   24    1    1 o   10.982   0.6566  121.739   14.329  137.500   20.248  105.927   20.281   11.701   0.8652   10.264   0.9880 1.437525 1.313274 
1 1 1   24    1    2 o   17.711   0.5502  315.626   19.402  280.877   27.390  350.626   27.489   16.727   0.8187   18.696   0.7352 -1.968845 1.100362 
1 1 1   24    1    3 f   26.610   0.5422  710.560   28.850  693.901   40.664  727.444   40.938   26.295   0.7732   26.925   0.7602 -0.6296577 1.084348 
1 1 1   24    1    4 o   17.680   0.5535  313.714   19.560  298.397   27.447  329.523   27.883   17.241   0.7960   18.120   0.7694 -0.8792057 1.107065 
1 1 1   24    1    5 o   21.359   0.5428  458.013   23.166  483.208   32.929  433.324   32.597   21.943   0.7504   20.776   0.7845 1.166935 1.085566 
1 1 1   24    1    6 o   19.837   0.5452  395.087   21.630  398.083   30.550  392.075   30.628   19.913   0.7671   19.762   0.7749 0.1516361 1.090395 
1 1 1   24    1    7 o   17.436   0.5567  305.275   19.410  300.767   27.378  309.830   27.523   17.306   0.7910   17.566   0.7834 -0.2595177 1.113308 
1 1 1   24    1    8 o   5.8507   1.0702   36.010   12.667   31.592   17.833   40.508   17.996   5.5030   1.5527   6.1983   1.4733 -0.6952524 2.140481 
1 1 1   24    1    9 o   19.507   0.5482  382.243   21.365  401.952   30.238  362.597   30.190   20.011   0.7555   19.002   0.7944 1.008659 1.096305 
1 1 1   24    1   10 o   10.107   0.7187  103.151   14.464   91.830   20.402  114.590   20.509   9.5441   1.0688   10.670   0.9611 -1.125576 1.437389 
1 1 1   24    1   11 o   5.5085   1.0514   31.305   11.994   23.760   16.299   40.217   17.713   4.8473   1.5147   6.1696   1.4585 -1.322240 2.102745 
1 1 1   24    1   12 f   4.7142   0.9067   16.849   11.884 -15.3591   17.152   46.587   16.481   2.7572   1.2828   6.6713   1.2818 -3.914179 1.813431 
1 1 1   24    1   13 o   7.7578   0.8698   60.929   13.494   61.720   19.062   60.136   19.105   7.8090   1.2205   7.7067   1.2395 0.1023126 1.739565 
1 1 1   24    1   14 o   6.7992   0.9897   50.008   13.381   73.584   18.710   25.322   19.144   8.5383   1.0956   5.0601   1.6484 3.478227 1.979309 
1 1 1   24    1   15 o   23.169   0.5546  539.832   25.697  532.817   36.340  546.848   36.343   23.018   0.7894   23.321   0.7792 -0.3027859 1.109178 
1 1 1   24    1   16 o   3.9101   1.0480   7.8619   12.219   21.298   17.360  -5.3300   17.201   4.6874   1.5714   3.1328   1.3871 1.554619 2.096056 
1 1 1   24    1   17 o   8.9555   0.7884   81.380   14.093   77.683   20.254   84.849   19.622   8.7536   1.1569   9.1573   1.0714 -0.4037333 1.576775 
1 1 1   24    1   18 o   16.737   0.5854  282.055   19.582  268.398   27.392  296.330   28.004   16.321   0.8392   17.153   0.8163 -0.8317127 1.170713 
1 1 1   24    1   19 o   22.289   0.5644  500.570   25.132  471.366   35.445  530.099   35.641   21.631   0.8193   22.948   0.7766 -1.316660 1.128866 
1 1 1   24    1   20 o   23.023   0.7929  537.627   36.508  543.899   51.696  531.388   51.564   23.159   1.1161   22.888   1.1265 0.2708721 1.585773 
1 1 1   24    1   21 f   14.876   0.8755  225.625   25.974  245.244   36.779  206.104   36.687   15.534   1.1838   14.219   1.2901 1.314870 1.750915 
1 1 1   24    1   22 o   12.066   0.9694  149.388   23.238  170.493   33.110  128.900   32.623   12.926   1.2808   11.206   1.4555 1.719452 1.938801 
1 1 1   24    1   23 o   7.7302   1.3236   65.005   20.356   54.843   28.809   75.136   28.767   7.1109   1.9618   8.3496   1.7772 -1.238744 2.647103 
1 1 1   24    1   24 o   12.901   1.3327  170.593   34.387   0.0000   0.0000  170.593   34.387  ?   ?    12.901   1.3327      ?      ? 
1 1 1   24    1   25 o   8.0193   1.2370   67.790   21.891  124.451   31.828   16.926   30.156   10.978   1.4496   5.0607   2.0047 5.917121 2.473955 
1 1 1   24    1   26 o   18.556   0.8453  352.416   31.369  352.422   44.436  352.410   44.288   18.555   1.1974   18.556   1.1933 -0.1119614E-02 1.690523 
1 1 1   24    1   27 o   10.995   1.0717  126.561   23.295  104.620   32.764  148.989   33.126   9.9889   1.6400   12.002   1.3801 -2.012744 2.143416 
1 1 1   24    1   28 o   8.3065   0.9242   72.778   14.843   61.717   21.016   83.787   20.966   7.5843   1.4381   9.0288   1.1611 -1.444506 1.848335 
1 1 1   24    1   29 o   5.6536   1.1419   34.336   14.012   22.732   19.569   46.546   20.073   4.7937   1.6668   6.5136   1.5612 -1.719928 2.283763 
1 1 1   24    1   30 o   9.1575   0.8270   86.983   15.108   80.081   21.368   93.883   21.365   8.7807   1.2168   9.5343   1.1204 -0.7536364 1.654029 
1 1 1   24    1   31 o   10.210   0.7847  108.302   15.987  116.147   22.568  100.401   22.650   10.597   1.0649   9.8243   1.1527 0.7724218 1.569313 
1 1 1   24    1   32 o   7.8479   0.9590   67.320   14.372   84.565   20.281   49.926   20.369   9.0098   1.1255   6.6861   1.5530 2.323785 1.917927 
1 1 1   24    1   33 o   3.1847   0.9551  -7.8809   12.151   14.177   17.261 -29.5514   17.109   4.0579   1.5413   2.3115   1.1284 1.746342 1.910252 
1 1 1   24    1   34 o   5.1482   1.0466   27.012   13.070   5.6909   18.089   50.304   18.906   3.6062   1.5052   6.6903   1.4544 -3.084068 2.093103 
1 1 1   24    1   35 o   2.8830   0.9262  -6.7000   11.641  -5.8075   16.327  -7.6232   16.604   2.9047   1.3136   2.8613   1.3060 0.4343367E-01 1.852313 
1 1 1   24    1   36 o   2.9064   0.9177  -7.2374   11.575   5.4017   15.919 -21.4167   16.861   3.3689   1.4096   2.4439   1.1754 0.9250033 1.835416 
1 1 1   24    1   37 o   4.0109   1.0395   14.186   11.925   27.530   16.803   0.6479   16.925   4.8337   1.5415   3.1881   1.3950 1.645502 2.079026 
1 1 1   24    1   38 f   6.5541   1.0794   52.135   13.895   55.070   19.719   49.239   19.583   6.7650   1.4970   6.3432   1.5555 0.4217896 2.158869 
1 1 1   24    1   39 o   4.8423   1.1718   29.673   13.667   32.549   19.725   27.017   18.955   5.0267   1.6750   4.6579   1.6392 0.3688407 2.343613 
1 1 1   24    2    0 o   10.526   0.6648  112.165   13.788  135.625   19.653   89.423   19.349   11.623   0.8455   9.4285   1.0261 2.193982 1.329553 
1 1 1   24    2    1 o   6.6367   0.9425   45.993   12.239   57.533   17.252   34.299   17.366   7.5569   1.1415   5.7164   1.5001 1.840453 1.885011 
1 1 1   24    2    2 o   3.8544   0.9863   6.9086   11.365 -10.7746   16.122   24.375   16.023   2.8110   1.2845   4.8979   1.4971 -2.086905 1.972638 
1 1 1   24    2    3 o   31.502   0.5587  996.133   35.201  1000.41   49.776  991.857   49.787   31.570   0.7883   31.434   0.7919 0.1357365 1.117413 
1 1 1   24    2    4 o   4.7762   1.0559   21.602   11.784   33.239   17.021   10.891   16.330   5.6269   1.4892   3.9255   1.4972 1.701375 2.111737 
1 1 1   24    2    5 o   14.797   0.5902  219.966   17.460  213.616   24.691  226.315   24.692   14.582   0.8466   15.011   0.8225 -0.4291172 1.180358 
1 1 1   24    2    6 o   8.8782   0.7790   79.472   13.830   77.709   19.558   81.236   19.560   8.7789   1.1139   8.9775   1.0894 -0.1986389 1.558074 
1 1 1   24    2    7 o   18.957   0.5536  360.848   20.984  370.614   29.759  351.191   29.592   19.213   0.7745   18.701   0.7912 0.5118637 1.107157 
1 1 1   24    2    8 o   35.199   0.5850  1244.53   41.185  1238.75   58.115  1250.36   58.375   35.117   0.8274   35.281   0.8273 -0.1642265 1.170071 
1 1 1   24    2    9 o   26.982   0.5519  731.002   29.778  717.061   41.994  745.101   42.232   26.723   0.7857   27.242   0.7751 -0.5189762 1.103718 
1 1 1   24    2   10 o   5.3777   1.0166   29.989   12.153   12.176   17.522   46.502   16.870   4.0900   1.5530   6.6654   1.3122 -2.575462 2.033196 
1 1 1   24    2   11 o   17.116   0.5686  294.552   19.459  302.846   27.486  286.217   27.552   17.359   0.7917   16.873   0.8164 0.4859543 1.137234 
1 1 1   24    2   12 o   5.9349   1.0702   37.253   12.748   38.963   18.102   35.571   17.955   6.0669   1.5003   5.8029   1.5266 0.2639790 2.140380 
1 1 1   24    2   13 o   17.984   0.5659  325.096   20.347  335.461   28.856  314.846   28.696   18.270   0.7897   17.697   0.8107 0.5726452 1.131781 
1 1 1   24    2   14 f   17.303   0.5742  301.078   19.858  288.215   28.093  313.923   28.073   16.931   0.8296   17.674   0.7942 -0.7429733 1.148490 
1 1 1   24    2   15 o   7.5519   0.9445   60.300   13.608   42.185   19.275   78.302   19.215   6.3033   1.5417   8.8005   1.0917 -2.497114 1.889077 
1 1 1   24    2   16 o   15.568   0.5966  244.309   18.544  226.992   26.154  261.815   26.297   15.009   0.8713   16.127   0.8153 -1.117833 1.193282 
1 1 1   24    2   17 o   10.562   0.7043  113.106   14.792  127.142   20.944   99.135   20.895   11.225   0.9329   9.8997   1.0553 1.325509 1.408551 
1 1 1   24    2   18 o   12.075   0.6675  147.555   16.080  155.424   22.410  139.203   23.086   12.412   0.9027   11.737   0.9835 0.6751738 1.334990 
1 1 1   24    2   19 o   3.6405   1.0554   3.4245   12.698   11.803   17.555  -5.7689   18.389   4.0505   1.5506   3.2306   1.4321 0.8199637 2.110748 
1 1 1   24    2   20 o   16.320   0.7361  278.741   22.548  299.645   28.116  241.070   37.743   17.245   0.8152   15.395   1.2258 1.849826 1.472113 
1 1 1   24    2   21 o   10.533   1.0370  113.735   21.842  111.585   30.879  115.888   30.899   10.431   1.4802   10.635   1.4528 -0.2041082 2.074046 
1 1 1   24    2   22 o   18.765   0.8182  358.107   30.699  367.623   43.459  348.629   43.370   19.018   1.1426   18.512   1.1714 0.5054626 1.636381 
1 1 1   24    2   23 o   11.142   1.0122  127.571   22.538  133.172   31.882  121.976   31.866   11.393   1.3992   10.891   1.4630 0.5023031 2.024373 
1 1 1   24    2   24 o   3.1101   1.3944  -7.4369   17.953   0.0000   0.0000  -7.4369   17.953  ?   ?    3.1101   1.3944      ?      ? 
1 1 1   24    2   25 o   3.6166   1.1640 -16.2765   18.863 -29.4956   27.651  -4.7694   25.799   3.3355   1.5760   3.8977   1.7135 -0.5622106 2.328055 
1 1 1   24    2   26 o   6.5257   1.3725   44.931   20.386   65.497   28.748   24.126   28.915   7.7245   1.8788   5.3268   2.0013 2.397716 2.745067 
1 1 1   24    2   27 o   17.238   0.8640  305.662   29.705  280.000   41.971  331.420   42.049   16.493   1.2724   17.983   1.1691 -1.490629 1.727973 
1 1 1   24    2   28 o   9.2769   1.0759   93.502   17.891   97.129   21.775   85.965   31.387   9.7287   1.1191   8.8251   1.8380 0.9035311 2.151873 
1 1 1   24    2   29 o   5.2463   1.0743   26.384   13.804   50.788   19.862   3.5816   19.199   6.8252   1.4963   3.6674   1.5421 3.157817 2.148667 
1 1 1   24    2   30 o   3.4030   1.0201  -1.4276   12.678 -13.3586   17.770   10.940   18.092   2.8430   1.3169   3.9631   1.5582 -1.120132 2.040152 
1 1 1   24    2   31 o   4.8776   1.1427   23.657   13.556   12.722   18.713   35.733   19.664   4.0859   1.5910   5.6692   1.6406 -1.583312 2.285343 
1 1 1   24    2   32 o   7.0671   1.0523   55.280   14.403   55.591   20.375   54.970   20.363   7.0888   1.4847   7.0454   1.4916 0.4341984E-01 2.104565 
1 1 1   24    2   33 f   5.2095   1.1388   29.772   13.274   22.654   18.448   37.413   19.113   4.6685   1.6186   5.7505   1.6022 -1.081945 2.277509 
1 1 1   24    2   34 o   6.4587   0.9922   47.197   13.356   21.135   18.757   74.002   19.022   4.5435   1.6272   8.3739   1.1358 -3.830365 1.984423 
1 1 1   24    2   35 o   4.2255   1.0984   17.218   12.625   25.116   17.516   8.6765   18.215   4.7291   1.5785   3.7219   1.5278 1.007237 2.196808 
1 1 1   24    2   36 o   4.0650   1.0850   15.757   12.242   10.415   17.734   20.619   16.920   3.7628   1.5214   4.3673   1.5475 -0.6044891 2.170067 
1 1 1   24    2   37 o   3.8794   1.0556   10.737   12.351  -1.7332   16.756   25.576   18.278   3.0682   1.3633   4.6907   1.6120 -1.622479 2.111188 
1 1 1   24    2   38 o   4.1581   1.0550   14.680   13.033   34.638   18.279  -5.9573   18.587   5.2906   1.5951   3.0256   1.3813 2.264958 2.110033 
1 1 1   24    2   39 o   3.3457   1.0202   3.2882   12.765  -5.4295   18.040   12.029   18.064   2.9620   1.3555   3.7293   1.5251 -0.7673295 2.040424 
1 1 1   24    3    0 o   8.3137   0.8073   71.717   12.639   93.527   18.061   50.787   17.693   9.6467   0.9361   6.9806   1.3155 2.666197 1.614610 
1 1 1   24    3    1 o   3.7683   1.0255   8.5031   11.156   2.2237   15.558   15.148   16.005   3.3425   1.3957   4.1940   1.5030 -0.8515077 2.051057 
1 1 1   24    3    2 o   22.049   0.5340  487.943   23.532  467.100   33.215  508.949   33.345   21.574   0.7698   22.523   0.7402 -0.9487190 1.067950 
1 1 1   24    3    3 o   12.672   0.6184  161.354   15.668  166.530   22.173  156.193   22.142   12.875   0.8610   12.468   0.8880 0.4078236 1.236894 
1 1 1   24    3    4 o   34.777   0.5799  1214.61   40.337  1210.66   56.976  1218.58   57.113   34.721   0.8205   34.834   0.8198 -0.1135941 1.159854 
1 1 1   24    3    5 o   20.840   0.5395  435.971   22.487  438.925   31.784  433.010   31.819   20.911   0.7600   20.769   0.7660 0.1420155 1.079061 
1 1 1   24    3    6 o   27.435   0.5498  755.735   30.168  758.789   42.744  752.704   42.585   27.490   0.7774   27.380   0.7777 0.1104927 1.099620 
1 1 1   24    3    7 o   7.9851   0.8136   64.467   12.938   57.483   18.238   71.544   18.358   7.5451   1.2086   8.4250   1.0895 -0.8799720 1.627167 
1 1 1   24    3    8 o   30.484   0.5623  933.276   34.278  945.810   48.241  920.492   48.717   30.692   0.7859   30.275   0.8046 0.4165134 1.124694 
1 1 1   24    3    9 o   24.055   0.5472  581.000   26.326  582.183   37.087  579.797   37.375   24.080   0.7701   24.030   0.7777 0.5034828E-01 1.094446 
1 1 1   24    3   10 o   11.944   0.6530  143.623   15.576  134.166   21.926  153.256   22.129   11.544   0.9496   12.343   0.8964 -0.7984514 1.305927 
1 1 1   24    3   11 o   17.644   0.5648  312.912   19.929  311.596   28.131  314.237   28.238   17.607   0.7989   17.681   0.7985 -0.7449341E-01 1.129540 
1 1 1   24    3   12 o   8.5659   0.8512   76.338   13.890   58.568   19.697   93.916   19.590   7.4825   1.3665   9.6492   1.0151 -2.166747 1.702309 
1 1 1   24    3   13 o   15.467   0.5987  241.938   18.331  283.122   26.032  201.429   25.818   16.787   0.7754   14.147   0.9125 2.640233 1.197448 
1 1 1   24    3   14 o   13.483   0.6271  183.995   16.809  201.312   23.365  165.415   24.202   14.150   0.8256   12.815   0.9442 1.334189 1.254293 
1 1 1   24    3   15 o   17.692   0.5767  314.903   20.396  330.070   29.127  300.311   28.569   18.112   0.8041   17.273   0.8270 0.8388290 1.153446 
1 1 1   24    3   16 o   19.971   0.5624  401.483   22.453  415.697   31.800  387.351   31.708   20.326   0.7823   19.617   0.8082 0.7093105 1.124767 
1 1 1   24    3   17 o   6.8064   1.0243   48.858   13.835   34.700   19.551   63.059   19.581   5.7352   1.6284   7.8776   1.2428 -2.142360 2.048516 
1 1 1   24    3   18 f   16.766   0.5873  283.195   19.690  279.401   27.780  287.025   27.913   16.652   0.8341   16.879   0.8269 -0.2267532 1.174502 
1 1 1   24    3   19 o   15.099   0.6179  229.936   18.651  239.469   26.471  220.538   26.283   15.412   0.8588   14.786   0.8888 0.6260004 1.235892 
1 1 1   24    3   20 o   4.1806   1.1868   9.3225   14.588   9.2187   18.067   9.5168   24.729   3.9322   1.5536   4.4290   1.7945 -0.4967647 2.373570 
1 1 1   24    3   21 o   15.835   0.8516  255.265   26.927  272.394   38.128  238.223   38.032   16.374   1.1643   15.296   1.2432 1.078302 1.703289 
1 1 1   24    3   22 o   16.746   0.8446  285.659   28.272  274.943   39.972  296.387   39.994   16.426   1.2167   17.066   1.1717 -0.6400623 1.689167 
1 1 1   24    3   23 o   10.762   1.0948  122.152   22.504  150.259   32.006   94.672   31.648   12.118   1.3206   9.4066   1.7465 2.711637 2.189589 
1 1 1   24    3   24 o   19.505   0.8235  384.174   32.124   0.0000   0.0000  384.174   32.124  ?   ?    19.505   0.8235      ?      ? 
1 1 1   24    3   25 o   11.302   1.0691  133.368   23.780  106.337   33.477  160.898   33.784   10.097   1.6578   12.507   1.3506 -2.410195 2.138291 
1 1 1   24    3   26 o   25.453   0.8203  663.562   41.659  713.362   58.829  613.470   59.001   26.435   1.1127   24.471   1.2055 1.963936 1.640558 
1 1 1   24    3   27 o   11.044   1.1113  127.467   24.538  123.175   34.418  131.904   34.994   10.851   1.5860   11.237   1.5570 -0.3868666 2.222561 
1 1 1   24    3   28 f   5.7832   1.2894   34.725   15.758   32.967   18.915   38.712   28.485   5.5242   1.6121   6.0421   2.0128 -0.5178638 2.578779 
1 1 1   24    3   29 o   17.646   0.5961  316.779   21.035  308.906   29.652  324.754   29.844   17.423   0.8510   17.870   0.8350 -0.4470730 1.192244 
1 1 1   24    3   30 o   10.646   0.7496  117.020   15.885  129.874   22.500  104.245   22.431   11.247   1.0002   10.044   1.1166 1.202773 1.499103 
1 1 1   24    3   31 o   14.122   0.6502  205.004   18.327  216.603   25.706  193.014   26.136   14.543   0.8838   13.701   0.9538 0.8413191 1.300324 
1 1 1   24    3   32 o   5.7968   1.1319   37.574   13.843   27.992   19.526   47.256   19.627   5.0890   1.6651   6.5047   1.5337 -1.415722 2.263781 
1 1 1   24    3   33 o   11.521   0.7040  137.998   16.160  151.218   22.851  124.774   22.855   12.095   0.9447   10.947   1.0439 1.147770 1.407920 
1 1 1   24    3   34 o   11.972   0.6757  149.042   16.179  147.648   22.870  150.439   22.892   11.914   0.9598   12.030   0.9514 -0.1161261 1.351476 
1 1 1   24    3   35 o   4.7077   1.0877   24.277   12.404   13.481   17.672   34.762   17.415   3.9546   1.5444   5.4607   1.5322 -1.506031 2.175460 
1 1 1   24    3   36 o   4.2063   1.0281   15.448   12.241   33.339   17.027  -3.6915   17.611   5.3273   1.5222   3.0854   1.3824 2.241959 2.056201 
1 1 1   24    3   37 o   8.3537   0.9441   79.059   14.770   52.066   20.110  110.673   21.763   6.5830   1.5526   10.124   1.0748 -3.541434 1.888291 
1 1 1   24    3   38 f   6.9006   1.0525   58.245   14.470   73.790   19.983   41.110   20.980   8.1218   1.2302   5.6793   1.7081 2.442495 2.105025 
1 1 1   24    3   39 o   6.6891   1.0731   55.814   14.076   62.874   19.740   48.512   20.076   7.2210   1.4175   6.1572   1.6115 1.063852 2.146203 
1 1 1   24    4    0 o   20.400   0.5258  417.474   21.451  409.681   30.214  425.394   30.460   20.208   0.7476   20.592   0.7396 -0.3846035 1.051620 
1 1 1   24    4    1 f   22.304   0.5295  499.064   23.618  492.852   33.165  505.456   33.642   22.163   0.7482   22.445   0.7494 -0.2814922 1.058990 
1 1 1   24    4    2 o   7.7258   0.8671   61.598   12.969   68.635   18.014   54.025   18.687   8.2547   1.0911   7.1970   1.3478 1.057681 1.734102 
1 1 1   24    4    3 o   23.927   0.5380  574.972   25.718  543.544   36.350  606.474   36.392   23.270   0.7811   24.584   0.7401 -1.314953 1.076043 
1 1 1   24    4    4 o   22.771   0.5400  520.455   24.592  529.625   34.876  511.386   34.683   22.971   0.7591   22.571   0.7683 0.4000149 1.080097 
1 1 1   24    4    5 o   11.280   0.6589  128.012   14.796  144.773   21.237  112.204   20.625   12.001   0.8848   10.559   0.9766 1.441760 1.317851 
1 1 1   24    4    6 o   10.910   0.6838  120.226   14.816  103.466   20.864  137.275   21.043   10.136   1.0292   11.685   0.9005 -1.548860 1.367533 
1 1 1   24    4    7 o   29.836   0.5594  894.369   33.345  941.186   47.201  847.728   47.112   30.619   0.7708   29.053   0.8108 1.565960 1.118708 
1 1 1   24    4    8 o   21.743   0.5465  474.764   23.759  482.766   33.435  466.603   33.768   21.930   0.7623   21.557   0.7832 0.3725414 1.092962 
1 1 1   24    4    9 o   21.812   0.5471  477.716   23.863  464.997   33.545  490.747   33.954   21.518   0.7795   22.107   0.7680 -0.5891533 1.094230 
1 1 1   24    4   10 o   12.048   0.8223  147.067   18.317  147.736   22.080  145.592   32.801   12.116   0.9112   11.980   1.3690 0.1359596 1.644506 
1 1 1   24    4   11 o   26.007   0.6941  688.031   33.561  699.196   40.764  664.544   59.126   26.377   0.7727   25.637   1.1531 0.7395229 1.388100 
1 1 1   24    4   12 o   5.4016   1.1379   18.336   13.955   1.7814   16.601   58.223   25.768   3.4117   1.4342   7.3915   1.7670 -3.979858 2.275810 
1 1 1   24    4   13 o   24.048   0.5530  581.062   26.599  581.352   37.512  580.769   37.721   24.055   0.7797   24.042   0.7845 0.1274872E-01 1.106063 
1 1 1   24    4   14 o   19.012   0.5626  363.410   21.387  374.735   30.335  352.219   30.157   19.308   0.7856   18.716   0.8056 0.5915642 1.125254 
1 1 1   24    4   15 o   29.599   0.5654  881.679   33.472  869.986   47.259  893.449   47.415   29.402   0.8037   29.797   0.7956 -0.3957233 1.130896 
1 1 1   24    4   16 o   8.3926   0.8331   71.464   13.966   76.041   19.831   66.962   19.670   8.6626   1.1446   8.1227   1.2108 0.5399065 1.666241 
1 1 1   24    4   17 o   20.480   0.5668  422.249   23.208  408.179   32.626  436.660   33.020   20.133   0.8102   20.827   0.7927 -0.6936493 1.133529 
1 1 1   24    4   18 o   22.553   0.5596  511.964   25.224  538.778   36.018  486.155   35.336   23.135   0.7784   21.971   0.8041 1.163689 1.119205 
1 1 1   24    4   19 o   10.248   0.7503  106.357   15.373  105.550   21.935  107.135   21.552   10.208   1.0744   10.288   1.0475 -0.7958794E-01 1.500508 
1 1 1   24    4   20 o   9.3721   0.9998   91.722   17.177   93.085   21.155   89.086   29.426   9.5810   1.1040   9.1631   1.6671 0.4179239 1.999527 
1 1 1   24    4   21 o   18.492   0.8142  347.372   30.111  345.001   42.649  349.728   42.519   18.427   1.1572   18.556   1.1457 -0.1287003 1.628419 
1 1 1   24    4   22 o   10.055   1.1301  107.349   21.146   65.989   28.939  154.733   30.975   7.7980   1.8779   12.313   1.2578 -4.514991 2.260242 
1 1 1   24    4   23 o   23.864   0.7926  579.567   37.793  600.819   53.062  557.687   53.840   24.318   1.0910   23.409   1.1500 0.9095612 1.585155 
1 1 1   24    4   24 o   2.7990   1.3041 -15.7877   17.825   0.0000   0.0000 -15.7877   17.825  ?   ?    2.7990   1.3041      ?      ? 
1 1 1   24    4   25 o   5.9297   1.4137   35.304   20.042   27.880   27.990   43.114   28.710   5.4899   1.9851   6.3694   2.0132 -0.8795457 2.827329 
1 1 1   24    4   26 o   14.541   0.9510  218.647   27.307  263.127   39.248  176.916   38.016   16.017   1.2252   13.066   1.4547 2.950329 1.901953 
1 1 1   24    4   27 o   12.595   0.9832  164.417   24.703  149.947   34.623  179.421   35.256   12.014   1.4410   13.176   1.3379 -1.161860 1.966324 
1 1 1   24    4   28 o   5.0115   1.2688   19.310   15.593   10.186   18.883   38.865   27.644   3.9951   1.5852   6.0280   1.9816 -2.032976 2.537664 
1 1 1   24    4   29 f   3.6322   1.0761   3.9238   13.139   3.5277   18.213   4.3537   18.972   3.5809   1.5036   3.6834   1.5399 -0.1025639 2.152219 
1 1 1   24    4   30 o   3.6107   1.0133  -0.8441   12.777 -22.6347   17.958   21.493   18.182   2.5842   1.2349   4.6373   1.6070 -2.053079 2.026670 
1 1 1   24    4   31 o   12.945   0.6573  172.091   16.995  160.684   23.804  183.952   24.272   12.499   0.9522   13.391   0.9063 -0.8918667 1.314541 
1 1 1   24    4   32 o   9.6688   0.7946   97.968   15.282  106.550   21.281   88.831   21.959   10.133   1.0501   9.2041   1.1929 0.9292479 1.589209 
1 1 1   24    4   33 o   7.0127   0.9851   54.871   13.449   68.583   18.719   40.241   19.336   8.0745   1.1592   5.9508   1.5930 2.123700 1.970128 
1 1 1   24    4   34 o   7.0503   1.0085   55.652   13.729   62.065   19.798   49.711   19.055   7.4756   1.3748   6.6250   1.4759 0.8506446 2.017059 
1 1 1   24    4   35 o   3.6522   1.0418   7.1941   12.256   17.836   17.645  -2.7282   17.038   4.2186   1.5676   3.0858   1.3727 1.132830 2.083696 
1 1 1   24    4   36 o   4.9595   1.0935   27.986   12.511   38.948   17.983   17.702   17.418   5.7399   1.5362   4.1792   1.5566 1.560694 2.186996 
1 1 1   24    4   37 o   7.8484   0.9540   72.896   14.217   25.404   19.287  129.400   21.038   4.6708   1.6525   11.026   0.9540 -6.355174 1.908082 
1 1 1   24    4   38 o   6.4099   1.1054   50.667   14.060   47.538   19.989   53.732   19.781   6.1757   1.6040   6.6440   1.5214 -0.4682436 2.210771 
1 1 1   24    4   39 o   3.6142   1.0442   7.3693   12.898  -6.9215   18.144   21.967   18.338   2.9148   1.3432   4.3137   1.5991 -1.398919 2.088363 
1 1 1   24    5    0 o   24.707   0.5290  612.568   26.135  616.449   36.620  608.539   37.311   24.788   0.7387   24.626   0.7575 0.1616421 1.058072 
1 1 1   24    5    1 o   23.573   0.5282  557.616   24.896  539.026   35.058  576.526   35.359   23.176   0.7563   23.971   0.7375 -0.7947025 1.056424 
1 1 1   24    5    2 o   40.652   0.6126  1660.33   49.809  1648.48   70.278  1672.29   70.604   40.506   0.8675   40.798   0.8653 -0.2919998 1.225279 
1 1 1   24    5    3 o   14.582   0.5799  213.556   16.911  212.824   23.922  214.288   23.909   14.557   0.8217   14.607   0.8184 -0.5023479E-01 1.159737 
1 1 1   24    5    4 o   25.736   0.5441  665.681   27.938  721.927   39.663  610.293   39.359   26.820   0.7394   24.652   0.7983 2.168072 1.088148 
1 1 1   24    5    5 o   3.8874   1.0470   10.560   11.377   14.022   15.797   6.8285   16.398   4.0971   1.4898   3.6777   1.4714 0.4194345 2.093912 
1 1 1   24    5    6 o   12.175   0.6313  149.087   15.307  167.613   21.935  131.503   21.371   12.916   0.8492   11.434   0.9345 1.481288 1.262698 
1 1 1   24    5    7 o   9.4997   0.7246   90.835   13.765   93.024   19.676   88.737   19.265   9.6118   1.0235   9.3876   1.0261 0.2242374 1.449292 
1 1 1   24    5    8 f   9.9062   0.7215   98.947   14.278  103.157   20.029   94.597   20.360   10.123   0.9893   9.6897   1.0506 0.4331779 1.443067 
1 1 1   24    5    9 o   19.330   0.7017  381.726   25.018  390.683   30.244  362.315   44.523   19.723   0.7667   18.938   1.1755 0.7849541 1.403457 
1 1 1   24    5   10 o   20.004   0.6832  398.150   25.559  389.310   30.907  417.270   45.455   19.682   0.7852   20.325   1.1182 -0.6430683 1.366316 
1 1 1   24    5   11 o   10.188   0.7222  105.070   14.619   90.943   20.596  119.415   20.753   9.4894   1.0852   10.886   0.9532 -1.396699 1.444375 
1 1 1   24    5   12 o   11.489   0.6841  133.368   15.639  117.548   22.064  149.338   22.168   10.797   1.0218   12.180   0.9100 -1.383155 1.368269 
1 1 1   24    5   13 o   20.118   0.5558  406.736   22.362  413.703   31.655  399.795   31.595   20.291   0.7800   19.946   0.7920 0.3454628 1.111625 
1 1 1   24    5   14 o   28.710   0.5636  829.212   32.354  848.367   45.723  810.004   45.787   29.045   0.7871   28.376   0.8068 0.6683292 1.127145 
1 1 1   24    5   15 o   9.0271   0.8008   82.963   14.369   92.315   20.157   73.302   20.488   9.5546   1.0548   8.4996   1.2052 1.054968 1.601629 
1 1 1   24    5   16 o   14.301   0.6128  206.153   17.516  215.484   24.827  196.905   24.715   14.625   0.8488   13.976   0.8842 0.6491156 1.225650 
1 1 1   24    5   17 o   18.354   0.5721  339.327   20.988  325.101   29.601  353.711   29.764   17.965   0.8238   18.744   0.7940 -0.7786865 1.144163 
1 1 1   24    5   18 o   27.817   0.5668  779.262   31.533  783.841   44.666  774.713   44.523   27.899   0.8005   27.735   0.8026 0.1634426 1.133593 
1 1 1   24    5   19 o   16.196   0.6021  264.718   19.483  251.563   27.646  277.699   27.462   15.793   0.8753   16.600   0.8272 -0.8077250 1.204291 
1 1 1   24    5   20 o   13.624   0.7718  187.122   20.012  184.787   24.696  191.587   34.154   13.528   0.9127   13.719   1.2448 -0.1903143 1.543553 
1 1 1   24    5   21 o   8.7263   1.2124   83.486   20.584   46.658   29.244  119.648   28.978   6.6318   2.0216   10.821   1.3390 -4.188881 2.424871 
1 1 1   24    5   22 o   7.2864   1.3263   57.694   19.779   43.410   28.053   71.814   27.892   6.4082   1.9847   8.1646   1.7599 -1.756358 2.652610 
1 1 1   24    5   23 o   10.211   1.0704  107.526   21.860  107.156   30.972  107.894   30.858   10.192   1.5194   10.230   1.5083 -0.3730392E-01 2.140874 
1 1 1   24    5   24 o   8.2304   1.2752   69.421   20.990   0.0000   0.0000   69.421   20.990  ?   ?    8.2304   1.2752      ?      ? 
1 1 1   24    5   25 o   9.3349   1.2275   93.454   22.235   74.662   31.272  112.669   31.622   8.2457   1.9303   10.424   1.5168 -2.178382 2.454956 
1 1 1   24    5   26 o   12.191   0.9993  153.760   24.324  142.395   34.026  165.639   34.785   11.719   1.4517   12.663   1.3735 -0.9439859 1.998519 
1 1 1   24    5   27 o   11.474   0.9316  142.116   19.410  152.542   23.591  120.274   34.147   12.241   0.9636   10.707   1.5946 1.534349 1.863134 
1 1 1   24    5   28 o   16.418   0.7622  279.261   23.295  284.053   28.365  269.332   40.828   16.717   0.8484   16.119   1.2665 0.5983772 1.524386 
1 1 1   24    5   29 o   5.4000   1.1561   31.504   13.621   27.434   19.133   35.686   19.396   5.0965   1.6470   5.7036   1.6229 -0.6071377 2.312184 
1 1 1   24    5   30 o   5.8939   1.1270   38.520   13.608   39.595   19.003   37.388   19.494   5.9787   1.5694   5.8090   1.6180 0.1697397 2.254034 
1 1 1   24    5   31 o   4.8548   1.1576   24.442   13.447   29.625   19.163   19.414   18.873   5.2105   1.6445   4.4992   1.6296 0.7112536 2.315178 
1 1 1   24    5   32 o   12.598   0.6736  164.216   16.893  181.845   23.883  146.562   23.899   13.299   0.8979   11.898   1.0043 1.400578 1.347207 
1 1 1   24    5   33 o   10.480   0.7686  116.549   15.703   87.702   22.172  145.576   22.241   9.1005   1.2182   11.860   0.9376 -2.759638 1.537266 
1 1 1   24    5   34 o   4.6839   1.1079   23.573   12.472   16.584   17.567   30.677   17.711   4.1803   1.5620   5.1874   1.5715 -1.007158 2.215749 
1 1 1   24    5   35 o   3.2907   0.9959   2.7044   11.700   5.1459   16.613   0.3012   16.482   3.4140   1.4349   3.1674   1.3815 0.2465665 1.991871 
1 1 1   24    5   36 f   3.8689   0.9524   6.6692   11.857   32.716   16.456 -21.4607   17.101   5.2769   1.4925   2.4609   1.1836 2.815988 1.904860 
1 1 1   24    5   37 o   3.4779   1.0264   5.6951   12.389   14.324   16.909  -4.3071   18.205   3.8865   1.5126   3.0694   1.3877 0.8170791 2.052726 
1 1 1   24    5   38 o   3.2090   0.9555  -2.5710   12.210   17.297   16.498 -26.6332   18.156   4.0186   1.5114   2.3993   1.1694 1.619261 1.910917 
1 1 1   24    6    0 o   32.858   0.5613  1084.08   36.875  1095.91   51.816  1071.94   52.489   33.041   0.7841   32.674   0.8032 0.3665314 1.122501 
1 1 1   24    6    1 o   20.482   0.5314  421.331   21.750  433.226   30.485  408.997   31.041   20.778   0.7336   20.185   0.7689 0.5928230 1.062701 
1 1 1   24    6    2 o   20.724   0.5326  431.028   22.074  423.011   31.054  439.217   31.384   20.529   0.7563   20.919   0.7501 -0.3901920 1.065251 
1 1 1   24    6    3 o   7.6768   0.8274   59.530   12.679   55.157   17.883   63.950   17.979   7.3906   1.2099   7.9629   1.1289 -0.5723295 1.654787 
1 1 1   24    6    4 o   16.153   0.5595  262.034   18.056  246.641   25.356  277.869   25.717   15.670   0.8090   16.636   0.7729 -0.9656687 1.118911 
1 1 1   24    6    5 f   16.607   0.5619  277.056   18.652  266.637   26.385  287.463   26.371   16.294   0.8097   16.921   0.7793 -0.6270809 1.123751 
1 1 1   24    6    6 o   3.2706   0.9616  -1.3527   11.127 -13.3179   15.692   10.746   15.779   2.6683   1.2365   3.8729   1.4730 -1.204595 1.923200 
1 1 1   24    6    7 o   10.613   0.6846  113.346   14.505  104.573   20.320  122.461   20.712   10.192   0.9969   11.033   0.9386 -0.8415194 1.369212 
1 1 1   24    6    8 o   22.389   0.5411  503.395   24.226  494.694   34.232  512.125   34.289   22.194   0.7712   22.583   0.7592 -0.3891201 1.082179 
1 1 1   24    6    9 o   21.175   0.5514  450.687   23.337  456.866   32.588  444.183   33.434   21.326   0.7641   21.024   0.7951 0.3020668 1.102743 
1 1 1   24    6   10 o   38.407   0.6073  1484.21   46.648  1485.47   65.841  1482.95   66.101   38.424   0.8568   38.390   0.8609 0.3366089E-01 1.214586 
1 1 1   24    6   11 o   22.728   0.5484  519.209   24.928  526.352   35.184  512.009   35.323   22.886   0.7687   22.570   0.7825 0.3159733 1.096885 
1 1 1   24    6   12 f   16.321   0.5764  267.773   18.813  271.446   26.541  264.063   26.672   16.434   0.8075   16.208   0.8228 0.2265930 1.152847 
1 1 1   24    6   13 o   5.1443   0.9844   24.738   12.361   49.402   17.552   0.4674   17.411   6.8661   1.3261   3.4226   1.4553 3.443470 1.968862 
1 1 1   24    6   14 o   12.775   0.6461  164.699   16.452  147.896   23.081  182.054   23.457   12.108   0.9532   13.443   0.8725 -1.335185 1.292193 
1 1 1   24    6   15 o   5.8291   0.9773   34.766   12.678   59.056   18.034   11.031   17.827   7.6309   1.1816   4.0273   1.5571 3.603667 1.954678 
1 1 1   24    6   16 f   12.489   0.6495  157.633   16.182  145.061   22.909  170.150   22.860   11.987   0.9556   12.991   0.8798 -1.004680 1.298928 
1 1 1   24    6   17 o   3.6729   1.0567   5.0062   12.330   10.526   17.744  -0.1482   17.146   3.9873   1.5502   3.3586   1.4364 0.6286724 2.113371 
1 1 1   24    6   18 o   5.3260   1.1593   16.644   14.731  -1.8577   17.750   57.583   26.404   3.3362   1.4445   7.3158   1.8136 -3.979529 2.318608 
1 1 1   24    6   19 o   17.055   0.7319  293.687   23.303  292.325   28.259  296.580   41.194   17.031   0.8296   17.080   1.2059 -0.4953384E-01 1.463725 
1 1 1   24    6   20 o   9.7074   0.9157   92.818   17.078   85.088   21.026  107.802   29.274   9.1538   1.1485   10.261   1.4265 -1.107251 1.831363 
1 1 1   24    6   21 o   7.3078   1.2209   56.010   19.509   91.564   27.867   21.838   27.320   9.4397   1.4761   5.1758   1.9452 4.263929 2.441857 
1 1 1   24    6   22 o   18.150   0.8231  335.363   29.878  334.194   42.387  336.518   42.123   18.117   1.1698   18.183   1.1583 -0.6604004E-01 1.646229 
1 1 1   24    6   23 o   17.056   1.1881  296.694   40.526   0.0000   0.0000  296.694   40.526  ?   ?    17.056   1.1881      ?      ? 
1 1 1   24    6   24 o   20.135   0.8284  409.747   33.361   0.0000   0.0000  409.747   33.361  ?   ?    20.135   0.8284      ?      ? 
1 1 1   24    6   25 o   20.094   0.8444  412.324   33.858  375.868   46.827  452.262   49.012   19.154   1.2224   21.033   1.1651 -1.879553 1.688709 
1 1 1   24    6   26 o   5.0774   1.3821   20.200   19.822   23.374   26.700   16.304   29.586   5.1764   1.9274   4.9785   1.9814 0.1978459 2.764222 
1 1 1   24    6   27 o   14.638   0.7755  213.907   21.455  203.082   26.067  236.640   37.775   14.129   0.9224   15.146   1.2470 -1.016967 1.551095 
1 1 1   24    6   28 o   10.847   0.9021  117.792   18.559  109.062   22.547  136.137   32.683   10.299   1.0947   11.395   1.4341 -1.095887 1.804171 
1 1 1   24    6   29 o   8.0465   0.9505   69.153   14.796   59.016   21.073   79.012   20.781   7.3619   1.4825   8.7311   1.1900 -1.369147 1.901048 
1 1 1   24    6   30 o   4.2626   1.0878   14.219   12.980   28.459   18.207  -0.4968   18.509   5.1266   1.6007   3.3987   1.4733 1.727838 2.175553 
1 1 1   24    6   31 o   20.069   0.5785  411.531   23.212  398.739   32.736  424.467   32.918   19.750   0.8288   20.388   0.8073 -0.6385727 1.156963 
1 1 1   24    6   32 o   4.3750   1.1267   17.333   13.263   26.266   18.584   8.0607   18.934   4.9331   1.6249   3.8170   1.5612 1.116082 2.253422 
1 1 1   24    6   33 o   7.4960   0.9616   62.281   13.838   45.670   19.576   78.874   19.565   6.3350   1.5563   8.6571   1.1300 -2.322080 1.923246 
1 1 1   24    6   34 o   7.3959   0.9717   61.643   13.842   45.854   19.699   77.043   19.455   6.2850   1.5714   8.5068   1.1435 -2.221820 1.943387 
1 1 1   24    6   35 o   12.803   0.6495  172.028   16.599  184.162   23.494  159.935   23.454   13.275   0.8849   12.330   0.9511 0.9450846 1.299051 
1 1 1   24    6   36 o   5.5545   1.0838   36.728   12.582   43.177   17.747   30.210   17.841   6.0586   1.4778   5.0504   1.5858 1.008201 2.167629 
1 1 1   24    6   37 o   8.1550   0.9316   77.527   14.342   92.759   19.629   60.081   21.006   9.2485   1.0612   7.0614   1.5315 2.187156 1.863229 
1 1 1   24    6   38 o   4.1409   1.1122   17.489   12.906   9.9509   17.309   26.927   19.367   3.6017   1.4852   4.6801   1.6559 -1.078398 2.224359 
1 1 1   24    7    0 f   11.867   0.6187  141.535   14.685  140.661   20.620  142.436   20.918   11.830   0.8715   11.904   0.8786 -0.7391453E-01 1.237494 
1 1 1   24    7    1 o   31.626   0.5560  1005.01   35.144  1037.81   49.400  971.401   50.007   32.152   0.7682   31.100   0.8040 1.051521 1.111997 
1 1 1   24    7    2 o   12.380   0.6093  154.035   15.087  153.722   21.217  154.355   21.456   12.368   0.8577   12.393   0.8657 -0.2486324E-01 1.218664 
1 1 1   24    7    3 o   22.093   0.5346  490.091   23.614  504.544   33.367  475.588   33.424   22.420   0.7441   21.765   0.7678 0.6554699 1.069248 
1 1 1   24    7    4 o   17.769   0.5483  317.095   19.473  330.940   27.585  303.341   27.493   18.157   0.7596   17.381   0.7909 0.7763710 1.096607 
1 1 1   24    7    5 o   11.862   0.6431  142.642   15.056  116.134   21.270  169.262   21.315   10.742   0.9900   12.981   0.8210 -2.239347 1.286132 
1 1 1   24    7    6 o   13.349   0.5991  179.245   15.933  199.585   22.748  159.656   22.324   14.096   0.8069   12.602   0.8857 1.494319 1.198158 
1 1 1   24    7    7 o   19.848   0.5456  395.671   21.644  376.746   30.448  415.003   30.774   19.367   0.7861   20.330   0.7569 -0.9628239 1.091234 
1 1 1   24    7    8 o   14.017   0.6062  197.885   16.953  214.102   24.001  181.736   23.951   14.594   0.8223   13.440   0.8910 1.154401 1.212488 
1 1 1   24    7    9 o   32.798   0.5771  1081.62   37.833  1035.26   53.212  1129.01   53.802   32.084   0.8293   33.511   0.8027 -1.427307 1.154145 
1 1 1   24    7   10 o   30.117   0.5627  911.760   33.885  884.867   47.668  939.231   48.176   29.667   0.8034   30.567   0.7880 -0.9008465 1.125361 
1 1 1   24    7   11 o   18.723   0.5580  352.238   20.892  347.093   29.483  357.427   29.608   18.585   0.7932   18.860   0.7849 -0.2755890 1.115920 
1 1 1   24    7   12 o   20.517   0.5478  422.957   22.477  422.295   31.941  423.606   31.636   20.500   0.7790   20.533   0.7704 -0.3289795E-01 1.095625 
1 1 1   24    7   13 o   30.241   0.5680  919.994   34.348  900.951   48.452  939.232   48.701   29.925   0.8096   30.557   0.7969 -0.6319981 1.135980 
1 1 1   24    7   14 o   26.263   0.5564  694.033   29.223  686.020   41.211  702.137   41.445   26.110   0.7892   26.416   0.7845 -0.3059082 1.112742 
1 1 1   24    7   15 o   3.6700   1.0404   4.8664   12.057  -3.8855   16.818   14.123   17.296   3.1553   1.3854   4.1847   1.5526 -1.029356 2.080834 
1 1 1   24    7   16 f   13.992   0.6166  197.378   17.255  198.514   24.412  196.243   24.392   14.033   0.8698   13.951   0.8742 0.8104801E-01 1.233188 
1 1 1   24    7   17 o   9.0298   1.0108   82.504   16.666   78.815   20.133   90.537   29.708   8.8148   1.1420   9.2449   1.6681 -0.4301510 2.021565 
1 1 1   24    7   18 o   5.6885   1.1036   34.339   13.210   25.144   18.958   43.015   18.417   5.0187   1.6406   6.3583   1.4765 -1.339546 2.207237 
1 1 1   24    7   19 o   10.668   0.8780  116.691   17.864  118.784   22.273  112.919   29.909   10.833   1.0280   10.504   1.4237 0.3288460 1.756061 
1 1 1   24    7   20 o   6.4380   1.2146   46.119   15.994   53.598   20.060   33.067   26.499   7.1079   1.4600   5.7682   1.9414 1.339683 2.429154 
1 1 1   24    7   21 o   12.848   0.9226  168.719   23.704  171.883   33.746  165.638   33.304   12.968   1.3012   12.728   1.3082 0.2392969 1.845124 
1 1 1   24    7   22 o   14.788   1.2314  273.219   27.787   35.193   37.895  550.013   40.865   6.2437   2.3018   23.333   0.8757 -17.08903 2.462746 
1 1 1   24    7   23 o   10.848   1.4416  121.316   31.277   0.0000   0.0000  121.316   31.277  ?   ?    10.848   1.4416      ?      ? 
1 1 1   24    7   24 o   6.2793   1.5829   42.526   19.873   0.0000   0.0000   42.526   19.873  ?   ?    6.2793   1.5829      ?      ? 
1 1 1   24    7   25 o   5.8192   1.3366   30.898   19.642   6.8345   27.225   57.023   28.366   4.4388   1.8492   7.1997   1.9304 -2.760900 2.673199 
1 1 1   24    7   26 o   4.4172   1.2801   3.6305   19.394 -17.5396   27.883   23.471   26.993   3.6450   1.6743   5.1893   1.9368 -1.544283 2.560202 
1 1 1   24    7   27 o   11.019   0.9235  117.086   19.250  100.691   23.125  154.078   34.736   9.8896   1.1692   12.148   1.4298 -2.258035 1.846939 
1 1 1   24    7   28 o   6.5955   1.1724   52.750   16.790   69.215   20.488   19.089   29.295   8.1645   1.2547   5.0266   1.9808 3.137962 2.344738 
1 1 1   24    7   29 o   9.8974   0.7740  101.067   15.319   98.886   21.545  103.297   21.785   9.7877   1.1006   10.007   1.0885 -0.2193575 1.547929 
1 1 1   24    7   30 o   6.9493   1.0340   53.059   14.197   39.846   20.197   65.963   19.960   5.9678   1.6411   7.9308   1.2584 -1.962988 2.068023 
1 1 1   24    7   31 o   8.0359   0.9736   70.950   14.937   85.785   20.717   54.889   21.557   9.0673   1.1424   7.0046   1.5768 2.062726 1.947155 
1 1 1   24    7   32 o   14.028   0.6499  203.626   18.071  171.678   25.329  236.748   25.791   12.872   0.9839   15.184   0.8493 -2.311479 1.299725 
1 1 1   24    7   33 o   3.6462   1.0167   5.3524   12.190   20.402   16.836 -11.2325   17.674   4.4308   1.5457   2.8616   1.3212 1.569281 2.033418 
1 1 1   24    7   34 o   8.9469   0.8291   85.822   14.767   75.675   20.555   96.643   21.227   8.3713   1.2277   9.5224   1.1146 -1.151042 1.658195 
1 1 1   24    7   35 o   4.9830   1.0834   28.455   12.584   40.200   17.508   15.902   18.100   5.8640   1.4898   4.1019   1.5735 1.762132 2.166891 
1 1 1   24    7   36 o   4.6154   1.1451   24.374   13.030   25.617   17.030   22.618   20.238   4.6918   1.5560   4.5391   1.6804 0.1527352 2.290166 
1 1 1   24    7   37 o   6.0127   1.0695   44.886   13.072   53.236   17.607   34.630   19.513   6.7572   1.3500   5.2681   1.6592 1.489165 2.139037 
1 1 1   24    7   38 o   3.0849   0.9232  -5.4266   11.871   17.010   15.943 -33.3459   17.784   3.9516   1.4858   2.2182   1.0961 1.733446 1.846374 
1 1 1   24    8    0 o   34.068   0.5657  1165.53   38.540  1159.74   54.072  1171.49   54.946   33.983   0.7956   34.153   0.8044 -0.1701164 1.131385 
1 1 1   24    8    1 o   11.218   0.6315  126.686   14.148  130.867   19.718  122.247   20.314   11.411   0.8640   11.025   0.9212 0.3859816 1.262970 
1 1 1   24    8    2 o   11.577   0.6233  134.778   14.426  137.856   20.264  131.614   20.542   11.712   0.8651   11.442   0.8977 0.2704039 1.246666 
1 1 1   24    8    3 o   22.097   0.5333  490.081   23.566  487.746   33.296  492.425   33.360   22.044   0.7552   22.149   0.7531 -0.1056976 1.066522 
1 1 1   24    8    4 o   37.817   0.5964  1437.23   45.090  1483.55   63.764  1390.91   63.769   38.429   0.8296   37.204   0.8570 1.224766 1.192788 
1 1 1   24    8    5 o   23.737   0.5388  565.709   25.574  549.710   36.040  581.936   36.297   23.398   0.7701   24.077   0.7538 -0.6781330 1.077631 
1 1 1   24    8    6 o   26.197   0.5436  689.478   28.459  656.801   40.161  722.438   40.334   25.571   0.7853   26.823   0.7519 -1.252283 1.087194 
1 1 1   24    8    7 o   20.956   0.5414  441.453   22.673  461.187   31.993  421.543   32.136   21.429   0.7465   20.482   0.7845 0.9463444 1.082883 
1 1 1   24    8    8 o   19.023   0.5510  364.306   20.920  388.556   29.472  339.676   29.701   19.666   0.7493   18.381   0.8079 1.285473 1.101919 
1 1 1   24    8    9 o   30.536   0.5645  937.260   34.468  910.383   48.433  964.841   49.064   30.091   0.8048   30.980   0.7919 -0.8895912 1.129027 
1 1 1   24    8   10 o   19.414   0.5556  378.721   21.574  377.907   30.496  379.536   30.524   19.393   0.7863   19.434   0.7853 -0.4186630E-01 1.111281 
1 1 1   24    8   11 o   21.522   0.5503  465.227   23.684  452.194   33.162  478.795   33.836   21.214   0.7816   21.830   0.7750 -0.6159420 1.100694 
1 1 1   24    8   12 o   20.388   0.5519  417.954   22.503  413.186   31.799  422.737   31.851   20.271   0.7843   20.505   0.7766 -0.2340469 1.103796 
1 1 1   24    8   13 o   14.445   0.5957  210.146   17.157  232.730   24.590  188.722   23.950   15.206   0.8086   13.685   0.8750 1.520539 1.191415 
1 1 1   24    8   14 o   16.502   0.5782  274.315   19.062  289.025   26.991  259.677   26.925   16.946   0.7964   16.057   0.8384 0.8889694 1.156361 
1 1 1   24    8   15 o   7.9050   0.9276   66.842   13.759   88.654   19.292   44.262   19.629   9.3632   1.0302   6.4469   1.5429 2.916250 1.855243 
1 1 1   24    8   16 o   12.964   0.6341  169.555   16.442  169.720   23.307  169.392   23.199   12.971   0.8985   12.958   0.8951 0.1213264E-01 1.268281 
1 1 1   24    8   17 o   19.759   0.5654  393.156   22.342  396.536   31.812  389.867   31.385   19.842   0.8016   19.676   0.7976 0.1668530 1.130792 
1 1 1   24    8   18 o   17.587   0.5873  311.818   20.642  313.520   28.710  309.995   29.701   17.640   0.8138   17.535   0.8469 0.1049118 1.174503 
1 1 1   24    8   19 o   6.5781   1.0751   37.365   15.397   11.401   19.277   83.120   25.590   4.1450   1.6146   9.0112   1.4199 -4.866197 2.150105 
1 1 1   24    8   20 o   10.219   0.8848  101.568   17.561   87.103   21.869  127.829   29.465   9.2522   1.1818   11.185   1.3172 -1.932844 1.769659 
1 1 1   24    8   21 f   14.023   0.8870  200.754   24.874  199.841   35.323  201.652   35.034   13.989   1.2625   14.056   1.2462 -0.6697369E-01 1.773957 
1 1 1   24    8   22 o   28.280   0.8090  815.118   45.685  762.734   64.615  867.480   64.602   27.354   1.1811   29.206   1.1060 -1.852051 1.618062 
1 1 1   24    8   23 o   5.1731   1.6410   27.632   19.062   0.0000   0.0000   27.632   19.062  ?   ?    5.1731   1.6410      ?      ? 
1 1 1   24    8   24 o   5.7998   1.6637   36.048   20.302   0.0000   0.0000   36.048   20.302  ?   ?    5.7998   1.6637      ?      ? 
1 1 1   24    8   25 o   17.492   1.2141  313.899   42.473   0.0000   0.0000  313.899   42.473  ?   ?    17.492   1.2141      ?      ? 
1 1 1   24    8   26 o   4.8758   1.3214   10.865   19.581 -10.6345   26.249   37.843   29.404   3.7149   1.6741   6.0368   2.0450 -2.321941 2.642845 
1 1 1   24    8   27 o   4.6995   1.2483   15.048   15.262   7.2564   18.482   31.754   27.062   3.8019   1.5473   5.5970   1.9593 -1.795091 2.496624 
1 1 1   24    8   28 o   11.949   0.8368  139.788   19.052  123.229   23.122  174.813   33.627   10.948   1.0559   12.950   1.2983 -2.001546 1.673537 
1 1 1   24    8   29 o   8.0039   0.9433   69.263   14.417   85.064   20.253   53.033   20.526   9.0660   1.1170   6.9418   1.5205 2.124163 1.886688 
1 1 1   24    8   30 o   11.822   0.6932  144.523   16.308  159.540   22.955  129.219   23.174   12.464   0.9208   11.179   1.0365 1.285848 1.386451 
1 1 1   24    8   31 o   3.4415   1.0382   1.4003   12.751   6.8161   18.056  -3.9888   18.011   3.6951   1.5195   3.1880   1.4151 0.5070846 2.076390 
1 1 1   24    8   32 o   7.8210   0.9500   67.485   14.066   90.842   20.157   45.311   19.639   9.3209   1.0813   6.3212   1.5624 2.999684 1.900052 
1 1 1   24    8   33 o   4.7613   1.0544   23.345   12.367   7.3580   17.446   39.495   17.534   3.6348   1.4940   5.8877   1.4883 -2.252974 2.108820 
1 1 1   24    8   34 o   5.8284   1.0877   39.834   13.242   28.070   18.650   51.796   18.807   4.9402   1.6278   6.7167   1.4430 -1.776567 2.175329 
1 1 1   24    8   35 o   3.4733   1.0184   6.6739   11.628   4.5215   16.414   8.8421   16.474   3.3552   1.4191   3.5914   1.4612 -0.2362404 2.036885 
1 1 1   24    8   36 o   4.2700   1.1210   19.286   12.753   15.936   17.318   23.256   18.850   4.0144   1.5393   4.5257   1.6301 -0.5113206 2.242027 
1 1 1   24    8   37 o   5.5997   1.0006   39.415   13.331   59.988   17.527   11.179   20.534   7.3421   1.1936   3.8573   1.6064 3.484747 2.001280 
1 1 1   24    8   38 o   5.8534   1.1149   43.210   13.286   39.640   17.786   47.717   19.985   5.6051   1.5394   6.1017   1.6131 -0.4965796 2.229810 
1 1 1   24    9    0 o   21.593   0.5247  467.968   22.660  468.643   31.838  467.275   32.257   21.610   0.7367   21.577   0.7475 0.3270340E-01 1.049479 
1 1 1   24    9    1 o   17.059   0.5422  291.866   18.489  281.381   25.721  303.077   26.595   16.742   0.7682   17.376   0.7653 -0.6337204 1.084324 
1 1 1   24    9    2 o   12.343   0.6094  152.849   15.028  144.096   20.822  162.365   21.710   11.974   0.8695   12.712   0.8540 -0.7374935 1.218703 
1 1 1   24    9    3 o   19.175   0.5396  369.088   20.693  366.539   29.049  371.713   29.484   19.108   0.7601   19.242   0.7662 -0.1338158 1.079264 
1 1 1   24    9    4 o   33.795   0.5718  1147.46   38.644  1129.96   54.617  1165.01   54.684   33.536   0.8143   34.054   0.8029 -0.5183907 1.143565 
1 1 1   24    9    5 o   25.859   0.5423  672.141   27.998  623.546   39.439  721.510   39.752   24.912   0.7916   26.806   0.7415 -1.893299 1.084613 
1 1 1   24    9    6 o   14.493   0.5852  211.273   16.932  195.394   23.788  227.580   24.107   13.938   0.8533   15.047   0.8010 -1.109374 1.170400 
1 1 1   24    9    7 f   9.6844   0.7345   94.527   14.132  109.916   20.459   80.481   19.545   10.442   0.9796   8.9265   1.0947 1.515774 1.469046 
1 1 1   24    9    8 o   17.594   0.5580  311.173   19.634  315.334   27.798  307.031   27.736   17.712   0.7847   17.476   0.7935 0.2357368 1.116011 
1 1 1   24    9    9 o   17.272   0.5632  300.042   19.431  317.379   27.504  282.764   27.456   17.773   0.7737   16.771   0.8185 1.001900 1.126361 
1 1 1   24    9   10 o   21.866   0.5457  480.460   23.857  487.408   33.552  473.355   33.930   22.027   0.7616   21.705   0.7816 0.3224983 1.091312 
1 1 1   24    9   11 o   10.907   0.6783  120.194   14.749  109.083   20.858  131.305   20.859   10.398   1.0030   11.417   0.9135 -1.018695 1.356629 
1 1 1   24    9   12 o   16.897   0.5734  287.413   19.376  284.067   27.485  290.718   27.319   16.799   0.8181   16.996   0.8037 -0.1974773 1.146803 
1 1 1   24    9   13 o   22.987   0.5493  531.672   25.253  525.461   35.730  537.872   35.697   22.852   0.7818   23.122   0.7719 -0.2700958 1.098637 
1 1 1   24    9   14 o   5.8500   1.0751   36.476   12.834   43.323   17.902   29.235   18.409   6.3917   1.4355   5.3083   1.6009 1.083366 2.150224 
1 1 1   24    9   15 o   12.603   0.6521  161.221   16.333  143.025   23.389  178.537   22.817   11.897   0.9830   13.309   0.8572 -1.411741 1.304263 
1 1 1   24    9   16 o   15.233   0.6062  233.949   18.469  237.450   26.121  230.449   26.117   15.348   0.8509   15.118   0.8637 0.2297726 1.212494 
1 1 1   24    9   17 o   10.218   0.7434  106.133   15.123   96.138   21.609  115.729   21.173   9.7374   1.1096   10.699   0.9895 -0.9612160 1.486708 
1 1 1   24    9   18 o   19.649   0.5685  389.257   22.323  403.654   31.416  374.575   31.725   20.020   0.7846   19.278   0.8228 0.7414131 1.136949 
1 1 1   24    9   19 o   7.4051   1.1244   54.987   15.900   41.284   20.033   78.315   26.137   6.2136   1.6018   8.5965   1.5784 -2.382926 2.248797 
1 1 1   24    9   20 o   14.681   0.7892  230.826   21.402  256.200   26.631  184.557   35.962   15.933   0.8357   13.428   1.3390 2.505163 1.578421 
1 1 1   24    9   21 o   20.370   0.8001  422.167   32.589  415.355   46.353  428.826   45.827   20.203   1.1472   20.537   1.1157 -0.3346367 1.600266 
1 1 1   24    9   22 o   16.146   0.8775  271.343   27.569  201.596   39.102  340.282   38.875   13.997   1.3968   18.294   1.0625 -4.296871 1.754967 
1 1 1   24    9   23 o   10.750   1.0388  117.513   22.334   0.0000   0.0000  117.513   22.334  ?   ?    10.750   1.0388      ?      ? 
1 1 1   24    9   24 o   7.2721   1.4429   56.482   20.244   0.0000   0.0000   56.482   20.244  ?   ?    7.2721   1.4429      ?      ? 
1 1 1   24    9   25 o   9.5906   1.7114   99.340   31.622   0.0000   0.0000   99.340   31.622  ?   ?    9.5906   1.7114      ?      ? 
1 1 1   24    9   26 o   5.6071   1.3631   28.392   20.055   50.550   28.486   6.6154   28.240   6.7501   1.9807   4.4641   1.8733 2.285937 2.726260 
1 1 1   24    9   27 o   18.264   0.7267  339.232   24.880  334.037   30.225  350.149   43.817   18.126   0.8337   18.402   1.1905 -0.2759914 1.453450 
1 1 1   24    9   28 o   6.6010   1.1367   54.141   16.251   72.273   19.775   16.423   28.522   8.3502   1.1841   4.8519   1.9407 3.498331 2.273451 
1 1 1   24    9   29 o   7.8122   0.9776   65.759   14.856   71.169   20.597   59.893   21.449   8.2456   1.2489   7.3788   1.5044 0.8667417 1.955289 
1 1 1   24    9   30 o   9.5495   0.7780   94.790   14.844   89.324   20.858  100.399   21.129   9.2620   1.1260   9.8370   1.0739 -0.5750179 1.556034 
1 1 1   24    9   31 o   2.7030   0.8903 -13.9902   11.837 -19.7567   16.939  -8.4866   16.548   2.5397   1.2097   2.8664   1.3065 -0.3267846 1.780563 
1 1 1   24    9   32 o   3.7334   1.0605   7.9594   12.404   15.785   17.769   0.5205   17.324   4.1660   1.5682   3.3008   1.4281 0.8652573 2.120996 
1 1 1   24    9   33 o   5.7128   1.1055   37.726   13.041   42.103   18.701   33.583   18.195   6.0344   1.5434   5.3913   1.5833 0.6430745 2.211044 
1 1 1   24    9   34 o   3.2895   1.0041   1.9467   12.067  -0.5413   17.837   4.0462   16.386   3.2406   1.4247   3.3384   1.4153 -0.9778118E-01 2.008152 
1 1 1   24    9   35 o   2.8353   0.9176  -9.3657   12.056 -20.1991   17.921  -0.4103   16.294   2.5696   1.2295   3.1010   1.3625 -0.5314720 1.835250 
1 1 1   24    9   36 o   6.1773   1.2366   47.515   15.651   54.269   25.250   43.301   19.945   6.4479   1.8571   5.9068   1.6335 0.5411401 2.473264 
1 1 1   24    9   37 o   3.6275   1.1073   5.4157   14.394   12.510   22.835   0.7387   18.542   3.9986   1.6816   3.2565   1.4411 0.7421341 2.214618 
1 1 1   24   10    0 o   26.882   0.5317  725.360   28.579  699.246   40.179  752.101   40.658   26.391   0.7612   27.373   0.7427 -0.9818478 1.063484 
1 1 1   24   10    1 o   7.8042   0.8470   64.742   12.328   83.758   17.115   44.237   17.772   9.1242   0.9379   6.4843   1.4106 2.639927 1.693908 
1 1 1   24   10    2 o   7.3786   0.8436   56.029   12.023   45.931   16.777   66.691   17.238   6.6236   1.3128   8.1337   1.0597 -1.510063 1.687137 
1 1 1   24   10    3 o   24.656   0.5333  610.576   26.295  619.555   37.083  601.495   37.293   24.839   0.7465   24.472   0.7619 0.3668461 1.066659 
1 1 1   24   10    4 f   19.548   0.5433  383.807   21.235  370.378   29.788  397.683   30.279   19.200   0.7757   19.897   0.7609 -0.6969051 1.086610 
1 1 1   24   10    5 o   11.220   0.6454  126.894   14.465  130.891   20.186  122.676   20.738   11.404   0.8850   11.036   0.9396 0.3681660 1.290745 
1 1 1   24   10    6 o   20.779   0.5396  433.915   22.411  412.333   31.506  456.018   31.884   20.254   0.7778   21.304   0.7483 -1.049944 1.079294 
1 1 1   24   10    7 o   36.906   0.5935  1370.08   43.803  1393.84   61.938  1346.31   61.956   37.228   0.8319   36.584   0.8468 0.6440811 1.187030 
1 1 1   24   10    8 o   16.026   0.5694  258.100   18.206  234.977   25.446  282.350   26.059   15.288   0.8322   16.764   0.7772 -1.476093 1.138729 
1 1 1   24   10    9 o   19.801   0.5446  393.874   21.563  386.360   30.352  401.531   30.641   19.610   0.7739   19.992   0.7663 -0.3822269 1.089122 
1 1 1   24   10   10 o   21.484   0.5450  464.186   23.406  476.635   32.967  451.533   33.236   21.776   0.7570   21.191   0.7842 0.5851421 1.089921 
1 1 1   24   10   11 o   26.573   0.5513  710.394   29.300  710.646   41.289  710.140   41.585   26.578   0.7767   26.568   0.7826 0.1066589E-01 1.102642 
1 1 1   24   10   12 f   12.173   0.6540  150.596   15.743  176.011   22.238  125.064   22.290   13.220   0.8411   11.127   1.0016 2.092844 1.307963 
1 1 1   24   10   13 o   27.770   0.5583  776.211   31.007  780.637   43.757  771.748   43.944   27.850   0.7856   27.690   0.7935 0.1608124 1.116595 
1 1 1   24   10   14 o   31.300   0.5741  986.809   35.935  1004.77   50.747  968.741   50.894   31.588   0.8033   31.012   0.8206 0.5762253 1.148277 
1 1 1   24   10   15 o   15.179   0.6008  232.249   18.234  231.610   26.052  232.863   25.530   15.157   0.8594   15.201   0.8398 -0.4370499E-01 1.201559 
1 1 1   24   10   16 o   22.431   0.5572  506.654   24.993  497.189   35.218  516.258   35.475   22.219   0.7925   22.643   0.7833 -0.4239082 1.114308 
1 1 1   24   10   17 o   13.291   0.7674  167.202   19.346  144.520   23.313  217.369   34.670   11.956   0.9749   14.625   1.1853 -2.669161 1.534706 
1 1 1   24   10   18 o   5.4852   1.2728   28.839   15.322   25.729   18.586   35.438   27.070   5.0445   1.6226   5.9259   1.9616 -0.8814316 2.545677 
1 1 1   24   10   19 o   5.4739   1.2170   31.306   14.674   34.337   18.236   25.738   24.715   5.6804   1.5583   5.2673   1.8698 0.4130988 2.434011 
1 1 1   24   10   20 o   12.585   0.8359  165.303   19.462  172.616   23.744  150.330   33.974   13.067   0.9085   12.104   1.4034 0.9632540 1.671857 
1 1 1   24   10   21 o   11.965   0.9748  147.176   23.294  153.980   32.689  140.156   33.203   12.256   1.3336   11.673   1.4222 0.5827312 1.949654 
1 1 1   24   10   22 o   6.6328   1.2801   47.040   19.211   18.538   27.689   73.496   26.677   5.0040   1.9389   8.2617   1.6719 -3.257730 2.560225 
1 1 1   24   10   23 o   13.387   0.9444  181.805   25.286   0.0000   0.0000  181.805   25.286  ?   ?    13.387   0.9444      ?      ? 
1 1 1   24   10   24 o   16.332   0.8690  270.280   28.386   0.0000   0.0000  270.280   28.386  ?   ?    16.332   0.8690      ?      ? 
1 1 1   24   10   25 o   11.110   1.4925  128.775   33.165   0.0000   0.0000  128.775   33.165  ?   ?    11.110   1.4925      ?      ? 
1 1 1   24   10   26 o   5.9226   1.3005   38.775   16.562   42.302   19.775   30.489   30.311   6.2124   1.5861   5.6328   2.0613 0.5796266 2.600925 
1 1 1   24   10   27 o   7.2604   1.2425   53.508   16.620   45.055   19.668   74.622   31.083   6.4020   1.5522   8.1189   1.9406 -1.716919 2.485016 
1 1 1   24   10   28 o   15.938   0.7632  257.071   22.630  248.501   27.202  276.332   40.782   15.601   0.8718   16.275   1.2529 -0.6734467 1.526379 
1 1 1   24   10   29 o   11.589   0.6987  138.255   16.180  130.408   22.469  146.706   23.319   11.244   0.9991   11.934   0.9770 -0.6899195 1.397402 
1 1 1   24   10   30 o   5.2217   1.1709   29.191   13.893   37.798   20.515   21.901   18.881   5.7926   1.6755   4.6508   1.6361 1.141788 2.341859 
1 1 1   24   10   31 o   4.8373   1.1455   24.720   13.103   30.140   19.275   20.062   17.867   5.2075   1.6500   4.4671   1.5894 0.7403593 2.290977 
1 1 1   24   10   32 o   8.2045   1.0393   71.603   15.945   85.244   27.528   64.716   19.561   8.6285   1.6554   7.7806   1.2570 0.8478112 2.078561 
1 1 1   24   10   33 o   10.250   0.8676  108.386   17.015  132.204   29.602   96.635   20.792   10.971   1.3492   9.5284   1.0911 1.442289 1.735122 
1 1 1   24   10   34 o   5.7363   1.0690   42.270   14.696   8.4209   25.583   58.940   17.953   4.1107   1.7563   7.3619   1.2193 -3.251155 2.138071 
1 1 1   24   10   35 o   5.2408   1.2227   33.358   14.526   32.339   24.933   33.882   17.873   5.1735   1.8731   5.3080   1.5721 -0.1344786 2.445416 
1 1 1   24   10   36 o   4.6361   1.1013   14.050   14.251   52.606   23.183  -9.3722   18.069   6.4038   1.7570   2.8685   1.3284 3.535315 2.202681 
1 1 1   24   10   37 o   2.5569   0.8478 -15.1382   11.577  -1.4777   15.441 -32.6769   17.496   2.9092   1.2996   2.2047   1.0890 0.7044499 1.695523 
1 1 1   24   11    0 o   5.3349   1.0184   29.682   11.226   23.876   15.625   35.878   16.140   4.8377   1.4784   5.8320   1.4012 -0.9943409 2.036890 
1 1 1   24   11    1 o   6.6354   0.9254   47.155   11.865   58.697   16.119   33.504   17.530   7.6284   1.0565   5.6424   1.5195 1.986007 1.850714 
1 1 1   24   11    2 o   15.397   0.5516  238.412   16.928  213.319   23.710  264.499   24.175   14.567   0.8138   16.227   0.7449 -1.660560 1.103269 
1 1 1   24   11    3 o   16.622   0.5504  278.123   18.256  257.080   25.858  299.034   25.777   15.991   0.8085   17.253   0.7470 -1.262305 1.100815 
1 1 1   24   11    4 o   38.701   0.6017  1506.88   46.570  1499.95   65.857  1513.81   65.864   38.611   0.8528   38.790   0.8490 -0.1791077 1.203354 
1 1 1   24   11    5 o   22.475   0.5367  507.598   24.120  515.259   34.033  499.866   34.190   22.646   0.7514   22.303   0.7665 0.3429527 1.073367 
1 1 1   24   11    6 o   15.136   0.5658  230.347   17.119  238.627   24.205  222.059   24.216   15.410   0.7854   14.863   0.8147 0.5473289 1.131582 
1 1 1   24   11    7 o   16.768   0.5596  282.568   18.758  272.711   26.480  292.497   26.575   16.473   0.8037   17.063   0.7788 -0.5897160 1.119130 
1 1 1   24   11    8 o   15.937   0.5616  255.297   17.897  248.247   25.201  262.470   25.422   15.715   0.8018   16.160   0.7866 -0.4455090 1.123217 
1 1 1   24   11    9 o   13.292   0.6115  177.910   16.257  175.933   22.951  179.900   23.031   13.218   0.8682   13.367   0.8615 -0.1489229 1.223068 
1 1 1   24   11   10 o   4.3962   1.0758   17.313   11.763   10.932   16.429   24.024   16.849   3.9190   1.5001   4.8733   1.5425 -0.9543524 2.151629 
1 1 1   24   11   11 o   17.636   0.5661  313.387   19.873  275.028   27.798  353.486   28.422   16.525   0.8411   18.747   0.7580 -2.221886 1.132288 
1 1 1   24   11   12 o   13.022   0.6389  171.790   16.501  146.018   23.252  197.939   23.422   12.025   0.9668   14.018   0.8354 -1.992841 1.277734 
1 1 1   24   11   13 o   16.922   0.5773  288.588   19.505  309.534   27.724  268.059   27.447   17.534   0.7905   16.310   0.8414 1.224251 1.154515 
1 1 1   24   11   14 o   41.784   0.6364  1761.56   53.180  1731.25   75.152  1791.96   75.264   41.421   0.9072   42.147   0.8929 -0.7259903 1.272863 
1 1 1   24   11   15 o   30.752   0.5732  952.660   35.250  934.510   49.707  971.021   49.997   30.456   0.8160   31.049   0.8051 -0.5923080 1.146372 
1 1 1   24   11   16 o   7.7829   0.9485   64.461   13.987   85.213   19.772   43.674   19.789   9.1701   1.0781   6.3958   1.5608 2.774243 1.896930 
1 1 1   24   11   17 o   9.9999   0.7574  101.460   15.122  108.275   21.387   94.646   21.385   10.341   1.0341   9.6592   1.1070 0.6814127 1.514855 
1 1 1   24   11   18 o   3.6625   1.0517   4.9329   12.358   11.888   17.135  -2.6048   17.839   4.0193   1.5335   3.3056   1.4397 0.7136014 2.103395 
1 1 1   24   11   19 o   27.251   0.6854  753.327   35.567  756.763   44.103  746.937   60.151   27.392   0.8050   27.110   1.1094 0.2820511 1.370708 
1 1 1   24   11   20 o   7.3699   1.1561   61.957   16.109   71.093   19.631   43.122   28.188   8.3529   1.1751   6.3868   1.9913 1.966122 2.312174 
1 1 1   24   11   21 o   9.5078   1.1425   95.273   21.227   88.244   29.797  102.515   30.246   9.0640   1.7063   9.9516   1.5197 -0.8876438 2.284910 
1 1 1   24   11   22 o   10.781   1.4056  119.883   30.309   0.0000   0.0000  119.883   30.309  ?   ?    10.781   1.4056      ?      ? 
1 1 1   24   11   23 o   9.9308   1.0870  100.617   21.590   0.0000   0.0000  100.617   21.590  ?   ?    9.9308   1.0870      ?      ? 
1 1 1   24   11   24 o   15.491   0.8692  243.329   26.929   0.0000   0.0000  243.329   26.929  ?   ?    15.491   0.8692      ?      ? 
1 1 1   24   11   25 o   18.266   1.2056  344.042   44.043   0.0000   0.0000  344.042   44.043  ?   ?    18.266   1.2056      ?      ? 
1 1 1   24   11   26 o   10.150   0.9762  101.540   18.970   87.697   23.120  130.052   33.181   9.1911   1.2578   11.109   1.4934 -1.918222 1.952497 
1 1 1   24   11   27 o   10.620   1.0894  129.712   20.007  145.165   24.479   98.622   34.722   11.885   1.0298   9.3550   1.9201 2.529934 2.178887 
1 1 1   24   11   28 o   3.7667   1.1532   0.6123   15.522  -0.0382   19.582   1.7120   25.461   3.5085   1.5182   4.0249   1.7364 -0.5164220 2.306471 
1 1 1   24   11   29 o   5.1342   1.3473   25.597   18.421   26.338   25.697   24.814   26.421   5.1622   1.8966   5.1062   1.9141 0.5602217E-01 2.694627 
1 1 1   24   11   30 o   6.1174   1.2437   41.549   15.471   47.797   26.277   38.235   19.140   6.4134   1.9078   5.8215   1.5962 0.5919099 2.487427 
1 1 1   24   11   31 o   3.2988   1.0425  -5.7174   13.532   1.7332   22.474  -9.9548   16.949   3.7566   1.6260   2.8410   1.3052 0.9156389 2.085001 
1 1 1   24   11   32 o   7.4328   1.1233   58.312   15.796   89.145   26.976   42.226   19.485   8.8343   1.5850   6.0313   1.5920 2.803016 2.246505 
1 1 1   24   11   33 o   6.3401   1.1723   50.686   15.172   36.317   25.760   58.318   18.775   5.4976   1.9123   7.1827   1.3567 -1.685126 2.344664 
1 1 1   24   11   34 o   3.4534   1.0309   5.3626   12.184   3.5235   18.332   6.8180   16.308   3.4435   1.4794   3.4634   1.4360 -0.1984453E-01 2.061722 
1 1 1   24   11   35 o   4.0729   1.0779   12.278   13.122  -4.1252   17.788   31.861   19.436   3.0439   1.3743   5.1018   1.6609 -2.057897 2.155754 
1 1 1   24   11   36 o   9.6868   0.7744  103.358   14.919  110.495   20.636   95.543   21.595   10.094   1.0222   9.2798   1.1636 0.8140316 1.548794 
1 1 1   24   11   37 o   3.2752   0.9797   2.8867   12.014   15.055   16.096 -12.4190   18.052   3.8179   1.4786   2.7324   1.2857 1.085481 1.959421 
1 1 1   24   12    0 o   9.0840   0.6927   83.246   12.570   87.885   17.774   78.604   17.781   9.3394   0.9516   8.8286   1.0070 0.5108452 1.385455 
1 1 1   24   12    1 o   19.750   0.5224  391.885   20.630  394.522   28.977  389.174   29.379   19.818   0.7311   19.681   0.7464 0.1366539 1.044764 
1 1 1   24   12    2 o   4.6004   1.0541   20.795   11.131   17.595   15.557   24.151   15.934   4.3364   1.4874   4.8645   1.4940 -0.5280848 2.108146 
1 1 1   24   12    3 f   13.463   0.5881  182.277   15.834  181.032   22.310  183.541   22.477   13.417   0.8314   13.509   0.8319 -0.9260941E-01 1.176139 
1 1 1   24   12    4 o   29.447   0.5492  871.322   32.342  878.848   45.530  863.658   45.949   29.576   0.7697   29.317   0.7836 0.2591972 1.098429 
1 1 1   24   12    5 o   23.905   0.5329  573.933   25.475  560.894   35.906  587.149   36.149   23.631   0.7597   24.179   0.7475 -0.5484543 1.065831 
1 1 1   24   12    6 o   30.699   0.5604  947.153   34.403  959.344   48.720  935.030   48.586   30.897   0.7884   30.501   0.7965 0.3955841 1.120718 
1 1 1   24   12    7 o   27.985   0.5480  787.348   30.670  780.467   43.429  794.193   43.319   27.862   0.7794   28.108   0.7706 -0.2456093 1.095991 
1 1 1   24   12    8 o   17.815   0.5548  319.264   19.764  318.726   28.109  319.790   27.795   17.799   0.7896   17.830   0.7794 -0.3107643E-01 1.109515 
1 1 1   24   12    9 o   5.8947   1.0255   36.889   12.006   35.824   17.247   37.890   16.724   5.8113   1.4799   5.9781   1.4199 -0.1668005 2.050904 
1 1 1   24   12   10 o   16.586   0.5689  276.927   18.871  278.435   26.569  275.392   26.807   16.632   0.7987   16.540   0.8104 0.9272575E-01 1.137853 
1 1 1   24   12   11 o   4.3856   0.9743   13.128   12.123   36.974   16.721 -13.2976   17.602   5.9021   1.4313   2.8691   1.3225 3.033050 1.948698 
1 1 1   24   12   12 o   26.742   0.5571  719.910   29.793  702.107   41.980  737.976   42.289   26.407   0.7949   27.076   0.7809 -0.6693535 1.114295 
1 1 1   24   12   13 o   17.512   0.5713  308.842   20.007  315.109   28.479  302.735   28.114   17.688   0.8050   17.337   0.8108 0.3516655 1.142574 
1 1 1   24   12   14 o   3.3071   0.9908  -0.1691   11.567  -6.4695   16.299   6.2230   16.417   2.9875   1.3348   3.6267   1.4647 -0.6392524 1.981678 
1 1 1   24   12   15 o   20.724   0.5625  432.658   23.309  442.922   32.985  422.420   32.944   20.971   0.7864   20.477   0.8044 0.4944420 1.124965 
1 1 1   24   12   16 f   8.4115   0.8887   73.023   14.285   55.153   19.578   93.371   20.891   7.2267   1.4051   9.5964   1.0885 -2.369674 1.777429 
1 1 1   24   12   17 o   28.308   0.5647  807.791   31.962  786.960   45.187  828.646   45.214   27.940   0.8087   28.676   0.7884 -0.7361717 1.129357 
1 1 1   24   12   18 o   26.696   0.6913  733.187   34.741  757.803   42.899  686.280   59.220   27.418   0.7823   25.975   1.1400 1.442736 1.382580 
1 1 1   24   12   19 o   16.023   0.7020  255.012   21.754  241.009   27.155  280.095   36.344   15.444   0.8791   16.602   1.0946 -1.158122 1.403909 
1 1 1   24   12   20 o   4.9533   1.1676   16.549   14.702  -0.3033   18.585   44.733   24.034   3.4707   1.4902   6.4360   1.7979 -2.965293 2.335225 
1 1 1   24   12   21 o   11.980   0.9494  148.514   22.589  132.031   32.480  163.955   31.436   11.309   1.4360   12.652   1.2423 -1.343266 1.898841 
1 1 1   24   12   22 o   23.725   0.7956  568.835   37.752   0.0000   0.0000  568.835   37.752  ?   ?    23.725   0.7956      ?      ? 
1 1 1   24   12   23 o   9.3436   1.1243   89.295   21.010   0.0000   0.0000   89.295   21.010  ?   ?    9.3436   1.1243      ?      ? 
1 1 1   24   12   24 o   17.653   0.8444  316.095   29.810   0.0000   0.0000  316.095   29.810  ?   ?    17.653   0.8444      ?      ? 
1 1 1   24   12   25 o   3.4945   1.5977 -13.7995   24.983   0.0000   0.0000 -13.7995   24.983  ?   ?    3.4945   1.5977      ?      ? 
1 1 1   24   12   26 o   12.457   0.9717  163.371   24.050  181.462   33.721  144.641   34.311   13.201   1.2772   11.712   1.4647 1.488165 1.943396 
1 1 1   24   12   27 o   13.520   0.9269  191.561   25.058  188.089   34.995  195.215   35.896   13.397   1.3061   13.643   1.3155 -0.2469006 1.853774 
1 1 1   24   12   28 o   5.8904   1.3637   35.014   19.675   15.531   26.495   58.971   29.379   4.6597   1.8681   7.1211   1.9872 -2.461436 2.727461 
1 1 1   24   12   29 o   7.5254   1.3130   66.085   19.965   81.104   27.905   50.334   28.577   8.4766   1.7051   6.5741   1.9972 1.902443 2.626059 
1 1 1   24   12   30 o   4.7328   1.1467   22.934   13.150   29.840   19.659   17.341   17.691   5.1889   1.6687   4.2768   1.5733 0.9120636 2.293461 
1 1 1   24   12   31 o   6.7165   1.0596   51.610   13.888   44.535   20.300   57.835   19.042   6.2128   1.6178   7.2203   1.3688 -1.007545 2.119158 
1 1 1   24   12   32 o   3.5829   1.0289   3.7178   12.251   19.562   18.493  -8.6747   16.355   4.3699   1.6084   2.7959   1.2836 1.574021 2.057798 
1 1 1   24   12   33 o   3.3672   1.0122   2.1403   12.064   11.134   18.178  -4.9381   16.127   3.8292   1.5431   2.9053   1.3105 0.9238889 2.024435 
1 1 1   24   12   34 o   3.8440   1.0505   11.526   12.422  -2.2420   18.409   23.034   16.831   3.1870   1.4217   4.5010   1.5469 -1.313949 2.100949 
1 1 1   24   12   35 o   5.8299   1.0930   40.754   14.027   20.888   19.229   63.347   20.506   4.3501   1.6325   7.3096   1.4539 -2.959468 2.186052 
1 1 1   24   12   36 o   4.2059   1.0847   19.421   12.475   29.051   17.350   9.1147   17.950   4.8276   1.5691   3.5843   1.4980 1.243324 2.169383 
1 1 1   24   13    0 o   35.111   0.5755  1239.26   40.410  1265.14   57.367  1213.78   56.933   35.476   0.8085   34.746   0.8193 0.7299042 1.151073 
1 1 1   24   13    1 o   10.153   0.6691  104.322   13.499   91.369   19.190  117.008   18.991   9.5209   1.0078   10.784   0.8805 -1.263444 1.338261 
1 1 1   24   13    2 o   14.140   0.5663  200.899   16.013  197.740   22.497  204.142   22.798   14.027   0.8019   14.253   0.7998 -0.2254248 1.132572 
1 1 1   24   13    3 o   4.9293   0.9912   23.819   11.270   8.2674   15.845   39.742   16.033   3.7138   1.4589   6.1449   1.3422 -2.431054 1.982365 
1 1 1   24   13    4 o   13.781   0.5922  191.401   16.240  215.340   23.129  168.121   22.808   14.637   0.7901   12.925   0.8823 1.712055 1.184351 
1 1 1   24   13    5 f   30.609   0.5556  942.009   34.009  932.589   47.983  951.519   48.211   30.455   0.7878   30.763   0.7836 -0.3084202 1.111126 
1 1 1   24   13    6 o   19.595   0.5375  386.070   21.064  390.678   29.953  381.561   29.627   19.711   0.7598   19.479   0.7605 0.2314262 1.075003 
1 1 1   24   13    7 o   15.822   0.5597  251.983   17.709  248.146   25.170  255.744   24.921   15.702   0.8015   15.943   0.7816 -0.2410994 1.119479 
1 1 1   24   13    8 o   12.011   0.6317  145.790   15.122  159.417   21.357  132.088   21.415   12.580   0.8488   11.442   0.9358 1.137918 1.263405 
1 1 1   24   13    9 o   13.882   0.5981  194.697   16.512  219.732   23.460  170.118   23.246   14.775   0.7939   12.989   0.8948 1.785995 1.196219 
1 1 1   24   13   10 o   4.1922   1.0721   15.000   11.592   12.244   16.253   17.853   16.539   3.9888   1.5001   4.3956   1.5321 -0.4067450 2.144223 
1 1 1   24   13   11 o   22.056   0.5526  490.404   24.329  455.939   34.463  524.646   34.351   21.277   0.8099   22.835   0.7522 -1.558065 1.105290 
1 1 1   24   13   12 o   27.930   0.5578  785.409   31.155  771.163   43.881  799.889   44.240   27.674   0.7928   28.187   0.7848 -0.5126801 1.115544 
1 1 1   24   13   13 o   24.368   0.5536  597.811   26.973  576.748   37.892  619.448   38.405   23.931   0.7917   24.805   0.7741 -0.8738747 1.107264 
1 1 1   24   13   14 o   19.788   0.5618  394.248   22.229  384.831   31.115  404.065   31.768   19.546   0.7959   20.029   0.7930 -0.4830379 1.123582 
1 1 1   24   13   15 o   10.901   0.7180  120.853   15.573  132.079   21.740  109.020   22.320   11.432   0.9508   10.371   1.0761 1.061049 1.435984 
1 1 1   24   13   16 o   20.248   0.5658  413.418   22.899  419.929   32.020  406.601   32.762   20.414   0.7842   20.082   0.8157 0.3328094 1.131560 
1 1 1   24   13   17 o   11.640   0.6882  138.804   15.731  109.010   22.267  168.491   22.227   10.362   1.0744   12.917   0.8603 -2.555350 1.376447 
1 1 1   24   13   18 o   15.447   0.7371  238.765   21.978  229.821   27.450  254.738   36.684   15.076   0.9104   15.818   1.1596 -0.7420292 1.474260 
1 1 1   24   13   19 o   11.391   0.8348  128.477   18.722  109.583   24.065  157.450   29.801   10.366   1.1608   12.417   1.2000 -2.051070 1.669540 
1 1 1   24   13   20 f   7.4912   1.1771   63.626   17.296   76.976   22.085   42.449   27.815   8.6643   1.2745   6.3180   1.9794 2.346312 2.354239 
1 1 1   24   13   21 o   4.9943   1.3174   19.676   18.253   7.5143   26.080   31.352   25.555   4.3950   1.8186   5.5937   1.9064 -1.198744 2.634748 
1 1 1   24   13   22 o   11.640   1.0165  137.967   23.664   0.0000   0.0000  137.967   23.664  ?   ?    11.640   1.0165      ?      ? 
1 1 1   24   13   23 o   15.353   0.8614  239.108   26.449   0.0000   0.0000  239.108   26.449  ?   ?    15.353   0.8614      ?      ? 
1 1 1   24   13   24 o   11.597   0.9973  137.508   23.131   0.0000   0.0000  137.508   23.131  ?   ?    11.597   0.9973      ?      ? 
1 1 1   24   13   25 o   12.039   1.4724  152.716   35.451   0.0000   0.0000  152.716   35.451  ?   ?    12.039   1.4724      ?      ? 
1 1 1   24   13   26 o   9.5414   1.0188   93.207   18.416   87.331   22.403  105.456   32.344   9.1625   1.2225   9.9202   1.6302 -0.7577181 2.037676 
1 1 1   24   13   27 o   10.938   0.9304  127.266   19.334  130.447   24.103  121.527   32.377   11.224   1.0738   10.652   1.5198 0.5722284 1.860879 
1 1 1   24   13   28 o   4.8155   1.1909   22.162   16.217   37.827   19.922  -8.6124   27.922   5.8050   1.6423   3.8261   1.7252 1.978903 2.381881 
1 1 1   24   13   29 o   4.2360   1.2042   10.036   15.504   2.3518   19.857   22.035   24.813   3.6075   1.5445   4.8644   1.8479 -1.256884 2.408355 
1 1 1   24   13   30 o   6.0176   1.0220   38.550   13.707   66.593   20.191   14.581   18.667   7.8982   1.2782   4.1371   1.5951 3.761022 2.044071 
1 1 1   24   13   31 o   9.4831   0.7952   96.017   14.961   89.977   22.103  101.123   20.325   9.1649   1.2058   9.8013   1.0368 -0.6363821 1.590314 
1 1 1   24   13   32 o   5.8370   1.0690   40.597   13.775   18.843   19.962   60.371   19.032   4.3605   1.6572   7.3135   1.3509 -2.952991 2.138084 
1 1 1   24   13   33 f   4.8514   1.0704   24.607   12.847   44.509   18.856   7.3630   17.552   6.1271   1.5404   3.5756   1.4868 2.551502 2.140869 
1 1 1   24   13   34 o   3.5386   1.0197   5.3254   11.947   19.579   18.037  -5.8149   15.946   4.2580   1.5844   2.8192   1.2841 1.438842 2.039402 
1 1 1   24   13   35 o   4.6101   1.1413   25.146   13.342   32.581   18.607   17.278   19.140   5.1104   1.6213   4.1098   1.6066 1.000587 2.282521 
1 1 1   24   13   36 o   3.6667   1.0170   7.6838   12.235  -9.2895   16.927   26.255   17.706   2.7354   1.2732   4.5981   1.5862 -1.862715 2.034014 
1 1 1   24   14    0 o   15.276   0.6724  234.843   19.344  235.738   33.594  234.398   23.661   15.279   1.0993   15.273   0.7746 0.6327629E-02 1.344793 
1 1 1   24   14    1 o   30.455   0.6751  935.583   38.705  931.546   67.123  937.594   47.375   30.366   1.1052   30.543   0.7755 -0.1770554 1.350170 
1 1 1   24   14    2 o   26.843   0.6718  741.280   33.772  682.189   57.913  771.729   41.573   25.976   1.1147   27.711   0.7501 -1.734980 1.343627 
1 1 1   24   14    3 o   2.9977   0.9576 -13.1339   11.679   1.5679   20.198 -20.5184   14.315   3.7233   1.5745   2.2722   1.0903 1.451053 1.915118 
1 1 1   24   14    4 o   11.571   0.8238  141.151   17.447  121.335   30.545  150.746   21.255   10.910   1.3999   12.232   0.8688 -1.322178 1.647551 
1 1 1   24   14    5 o   16.613   0.5582  277.857   18.520  274.822   26.834  280.618   25.594   16.523   0.8120   16.702   0.7662 -0.1793671 1.116422 
1 1 1   24   14    6 o   15.066   0.5837  228.017   17.565  242.614   25.524  214.884   24.210   15.523   0.8222   14.608   0.8286 0.9148054 1.167303 
1 1 1   24   14    7 o   9.4191   0.7206   89.699   13.567   90.721   18.947   88.624   19.436   9.4760   0.9997   9.3622   1.0380 0.1138477 1.441168 
1 1 1   24   14    8 o   3.6112   0.9724   5.0686   10.773   19.217   15.494  -8.1725   14.989   4.4477   1.4846   2.7746   1.2564 1.673050 1.944856 
1 1 1   24   14    9 o   10.561   0.6859  112.925   14.449  121.065   20.297  104.561   20.573   10.952   0.9266   10.169   1.0115 0.7828331 1.371789 
1 1 1   24   14   10 o   11.129   0.6597  125.125   14.639  112.886   20.528  137.788   20.882   10.570   0.9711   11.687   0.8934 -1.117012 1.319480 
1 1 1   24   14   11 o   19.021   0.5556  364.108   21.128  376.320   30.230  352.447   29.542   19.333   0.7818   18.709   0.7895 0.6245461 1.111114 
1 1 1   24   14   12 o   29.827   0.5643  896.066   33.659  876.391   47.431  916.026   47.773   29.496   0.8040   30.159   0.7920 -0.6628571 1.128602 
1 1 1   24   14   13 o   26.616   0.5595  713.586   29.776  695.231   42.044  732.056   42.176   26.270   0.8002   26.961   0.7822 -0.6911850 1.118982 
1 1 1   24   14   14 o   22.576   0.5626  513.418   25.402  519.163   36.167  507.825   35.686   22.700   0.7966   22.451   0.7947 0.2488632 1.125269 
1 1 1   24   14   15 o   22.071   0.5646  490.379   24.903  515.884   35.934  466.810   34.543   22.624   0.7942   21.519   0.8026 1.104742 1.129116 
1 1 1   24   14   16 o   22.315   0.5646  503.042   25.150  477.798   36.013  527.074   35.139   21.760   0.8275   22.869   0.7683 -1.108721 1.129146 
1 1 1   24   14   17 o   16.208   0.7399  274.948   22.203  243.216   38.407  290.874   27.210   15.435   1.2441   16.982   0.8012 -1.546522 1.479781 
1 1 1   24   14   18 o   12.257   0.9473  155.432   22.994  142.545   34.043  166.244   31.183   11.760   1.4474   12.754   1.2224 -0.9947538 1.894584 
1 1 1   24   14   19 o   9.1699   1.1508   89.401   20.419   84.580   30.630   93.257   27.394   8.8357   1.7946   9.5042   1.4412 -0.6684780 2.301619 
1 1 1   24   14   20 o   7.7204   1.2889   65.271   19.653   56.586   27.830   73.911   27.757   7.1835   1.9057   8.2573   1.7358 -1.073809 2.577747 
1 1 1   24   14   21 o   5.6305   1.3469   32.032   18.500   20.662   27.951   40.897   24.679   5.1008   1.9556   6.1603   1.8526 -1.059477 2.693779 
1 1 1   24   14   22 o   4.8191   1.6275   23.173   18.623   0.0000   0.0000   23.173   18.623  ?   ?    4.8191   1.6275      ?      ? 
1 1 1   24   14   23 o   5.8656   1.5975   37.550   19.248   0.0000   0.0000   37.550   19.248  ?   ?    5.8656   1.5975      ?      ? 
1 1 1   24   14   24 o   6.7973   1.5218   50.519   20.173   0.0000   0.0000   50.519   20.173  ?   ?    6.7973   1.5218      ?      ? 
1 1 1   24   14   25 o   4.3620   1.1008  -5.4934   17.590   42.378   23.481 -66.7165   26.554   6.1698   1.7948   2.5541   1.2749 3.615630 2.201562 
1 1 1   24   14   26 o   7.5936   1.2172   63.403   17.638   58.543   22.302   71.520   28.822   7.2640   1.5800   7.9232   1.8520 -0.6591477 2.434457 
1 1 1   24   14   27 o   5.6244   1.1783   21.922   16.180  -2.5497   19.871   70.064   27.871   3.4181   1.5032   7.8307   1.8150 -4.412575 2.356658 
1 1 1   24   14   28 o   5.7458   1.2759   33.796   16.076   23.574   20.017   52.372   26.983   4.7902   1.6846   6.7014   1.9167 -1.911216 2.551796 
1 1 1   24   14   29 o   10.844   0.9126  127.666   18.712  133.604   23.383  117.092   31.202   11.322   1.0326   10.366   1.5050 0.9560471 1.825186 
1 1 1   24   14   30 o   10.660   0.7419  119.513   15.766  116.338   23.030  122.314   21.629   10.503   1.0964   10.816   0.9998 -0.3136845 1.483838 
1 1 1   24   14   31 o   8.5161   0.8457   78.581   14.326   73.910   20.913   82.712   19.664   8.2371   1.2694   8.7951   1.1179 -0.5580359 1.691480 
1 1 1   24   14   32 o   3.0120   0.9396  -8.2173   11.818   9.7453   17.556 -23.1020   15.982   3.7127   1.5092   2.3113   1.1197 1.401358 1.879201 
1 1 1   24   14   33 o   5.0486   1.1014   30.521   12.765   20.039   18.739   39.597   17.436   4.3331   1.6144   5.7641   1.4985 -1.430988 2.202730 
1 1 1   24   14   34 o   8.8846   0.8266   87.221   14.670   87.331   21.252   87.120   20.276   8.8686   1.1982   8.9006   1.1390 -0.3197956E-01 1.653181 
1 1 1   24   14   35 o   5.3906   1.1328   36.967   13.640   48.360   19.242   25.461   19.337   6.2152   1.5525   4.5661   1.6501 1.649019 2.265675 
1 1 1   24   15    0 o   28.164   0.5421  797.803   30.529  798.399   43.683  797.234   42.685   28.172   0.7753   28.155   0.7580 0.1691246E-01 1.084274 
1 1 1   24   15    1 o   18.485   0.5278  344.044   19.486  356.989   27.225  330.445   27.903   18.845   0.7223   18.124   0.7698 0.7205334 1.055615 
1 1 1   24   15    2 o   33.561   0.7048  1152.69   44.354  1093.23   76.496  1182.80   54.439   32.840   1.1647   34.283   0.7940 -1.442921 1.409554 
1 1 1   24   15    3 o   16.783   0.6905  289.589   21.587  269.618   37.511  299.478   26.397   16.311   1.1499   17.254   0.7649 -0.9432144 1.381053 
1 1 1   24   15    4 o   17.021   0.6881  295.989   21.724  282.978   38.327  302.148   26.369   16.710   1.1468   17.331   0.7607 -0.6212788 1.376216 
1 1 1   24   15    5 f   14.829   0.6914  220.182   19.378  227.889   33.647  216.356   23.705   14.998   1.1217   14.659   0.8085 0.3388977 1.382702 
1 1 1   24   15    6 o   18.840   0.6973  374.742   24.068  315.901   41.839  403.846   29.424   17.642   1.1857   20.039   0.7342 -2.396326 1.394644 
1 1 1   24   15    7 o   4.5782   1.1855   16.447   13.214   22.883   24.264   13.734   15.756   5.1001   1.8476   4.0562   1.4859 1.043927 2.370986 
1 1 1   24   15    8 o   13.322   0.7565  178.901   18.827  181.956   33.299  177.466   22.826   13.376   1.2447   13.268   0.8602 0.1080303 1.513042 
1 1 1   24   15    9 o   13.227   0.8205  172.566   19.458  188.961   37.602  166.571   22.739   13.603   1.3821   12.851   0.8848 0.7525196 1.641029 
1 1 1   24   15   10 o   5.7073   0.9707   31.403   12.844   60.273   18.773   5.9971   17.610   7.6995   1.2191   3.7151   1.5110 3.984430 1.941481 
1 1 1   24   15   11 o   8.3905   0.8957   73.228   14.026  103.330   20.635   47.375   19.123   10.105   1.0210   6.6760   1.4718 3.429022 1.791316 
1 1 1   24   15   12 o   17.242   0.7015  300.790   22.747  300.347   39.540  301.010   27.809   17.199   1.1495   17.285   0.8044 -0.8592224E-01 1.403043 
1 1 1   24   15   13 o   11.646   0.7986  136.354   17.624  142.003   30.475  133.515   21.602   11.799   1.2915   11.494   0.9397 0.3047609 1.597157 
1 1 1   24   15   14 o   20.794   0.6866  433.926   26.957  448.904   46.902  426.537   32.942   21.020   1.1156   20.568   0.8008 0.4518433 1.373292 
1 1 1   24   15   15 o   22.927   0.6968  541.217   29.758  507.468   51.792  557.848   36.358   22.329   1.1598   23.526   0.7727 -1.197094 1.393616 
1 1 1   24   15   16 o   21.414   0.6965  468.527   27.833  453.321   48.685  475.909   33.922   21.101   1.1536   21.726   0.7807 -0.6241207 1.392943 
1 1 1   24   15   17 o   8.6927   1.0533   75.840   16.996   90.230   29.858   68.942   20.672   9.1783   1.6888   8.2071   1.2594 0.9711981 2.106652 
1 1 1   24   15   18 f   13.191   0.7576  173.207   19.552  159.523   24.802  195.674   31.779   12.535   0.9893   13.847   1.1475 -1.311892 1.515126 
1 1 1   24   15   19 o   7.0413   1.1796   52.596   16.204   45.800   21.118   62.326   25.269   6.5048   1.6273   7.5778   1.7081 -1.072959 2.359214 
1 1 1   24   15   20 f   8.6146   1.1196   84.920   17.681  101.354   22.492   58.333   28.607   9.9567   1.1295   7.2724   1.9335 2.684367 2.239221 
1 1 1   24   15   21 f   13.770   0.8725  195.502   23.964  187.154   34.666  203.143   33.165   13.471   1.2867   14.069   1.1786 -0.5980148 1.744919 
1 1 1   24   15   22 o   15.440   0.8753  242.367   27.029   0.0000   0.0000  242.367   27.029  ?   ?    15.440   0.8753      ?      ? 
1 1 1   24   15   23 o   2.6880   1.2645 -17.3672   17.448   0.0000   0.0000 -17.3672   17.448  ?   ?    2.6880   1.2645      ?      ? 
1 1 1   24   15   24 o   10.771   1.0429  119.270   22.466   0.0000   0.0000  119.270   22.466  ?   ?    10.771   1.0429      ?      ? 
1 1 1   24   15   25 o   10.589   1.1500  122.281   22.687   78.826   30.824  173.644   33.512   8.3150   1.8956   12.864   1.3026 -4.548921 2.300031 
1 1 1   24   15   26 o   11.903   0.8617  149.253   19.536  151.484   24.345  145.216   32.740   12.114   1.0048   11.691   1.4003 0.4237976 1.723470 
1 1 1   24   15   27 o   2.5905   0.8867 -31.0912   14.317 -16.7725   17.511 -59.9660   24.867   2.6885   1.2654   2.4926   1.2425 0.1959717 1.773426 
1 1 1   24   15   28 o   3.4954   1.0872 -13.8012   14.627 -28.6355   17.887   16.149   25.416   2.4084   1.1708   4.5825   1.8323 -2.174080 2.174453 
1 1 1   24   15   29 o   10.064   0.9435  106.821   18.071  101.828   22.184  116.672   31.159   9.8235   1.1291   10.304   1.5120 -0.4800415 1.887097 
1 1 1   24   15   30 o   3.0896   0.9693  -5.8519   12.351   6.1113   17.954 -16.5993   17.017   3.5755   1.4966   2.6038   1.2322 0.9717505 1.938588 
1 1 1   24   15   31 o   8.2953   0.8691   75.048   14.365   69.912   20.633   79.880   20.012   7.9838   1.2922   8.6067   1.1626 -0.6228790 1.738200 
1 1 1   24   15   32 o   5.6983   1.0980   39.140   13.002   32.614   19.073   44.804   17.770   5.2149   1.6400   6.1817   1.4605 -0.9667902 2.196080 
1 1 1   24   15   33 o   4.6925   1.1160   25.445   12.600   34.002   18.565   18.138   17.156   5.2557   1.6124   4.1294   1.5435 1.126322 2.232077 
1 1 1   24   15   34 o   4.8583   1.1588   29.287   13.333   28.839   18.299   29.794   19.466   4.8289   1.6134   4.8876   1.6639 -0.5874634E-01 2.317664 
1 1 1   24   16    0 o   12.987   0.6097  168.897   15.783  188.400   23.327  152.427   21.436   13.675   0.8529   12.298   0.8715 1.376650 1.219389 
1 1 1   24   16    1 o   13.363   0.5662  179.889   15.104  166.807   21.286  193.153   21.435   12.870   0.8270   13.855   0.7735 -0.9852295 1.132360 
1 1 1   24   16    2 o   11.653   0.6186  136.890   14.413  132.162   20.306  141.690   20.461   11.449   0.8868   11.857   0.8628 -0.4080963 1.237294 
1 1 1   24   16    3 o   23.515   0.5271  556.389   24.782  572.661   35.006  540.041   35.087   23.862   0.7335   23.168   0.7572 0.6939201 1.054243 
1 1 1   24   16    4 o   19.350   0.5440  376.188   21.029  401.975   30.375  352.452   29.142   19.987   0.7599   18.713   0.7787 1.274578 1.087985 
1 1 1   24   16    5 o   9.6812   0.7656   95.930   14.542   89.133   22.401  100.880   19.118   9.3682   1.1956   9.9941   0.9565 -0.6258974 1.531110 
1 1 1   24   16    6 o   10.374   0.7141  107.965   14.707  115.660   22.471  102.200   19.452   10.690   1.0510   10.058   0.9670 0.6319847 1.428199 
1 1 1   24   16    7 o   22.910   0.6741  521.159   28.666  554.350   51.869  506.563   34.396   23.386   1.1090   22.434   0.7666 0.9516945 1.348165 
1 1 1   24   16    8 o   6.4506   1.4049   44.111   17.612   0.0000   0.0000   44.111   17.612  ?   ?    6.4506   1.4049      ?      ? 
1 1 1   24   16    9 o   4.9917   1.5378   25.643   16.868   0.0000   0.0000   25.643   16.868  ?   ?    4.9917   1.5378      ?      ? 
1 1 1   24   16   10 f   7.5367   1.2231   57.787   18.437   0.0000   0.0000   57.787   18.437  ?   ?    7.5367   1.2231      ?      ? 
1 1 1   24   16   11 o   11.232   0.9537  127.516   21.423   0.0000   0.0000  127.516   21.423  ?   ?    11.232   0.9537      ?      ? 
1 1 1   24   16   12 o   17.748   0.8090  317.549   28.718   0.0000   0.0000  317.549   28.718  ?   ?    17.748   0.8090      ?      ? 
1 1 1   24   16   13 o   28.044   0.7934  792.968   44.503   0.0000   0.0000  792.968   44.503  ?   ?    28.044   0.7934      ?      ? 
1 1 1   24   16   14 o   2.9758   1.0025 -22.6574   14.168 -22.5318   27.274 -22.7037   16.581   3.4872   1.6208   2.4645   1.1801 1.022662 2.004937 
1 1 1   24   16   15 o   21.617   0.7300  481.710   28.596  455.910   52.363  492.674   34.136   21.129   1.2392   22.105   0.7721 -0.9765530 1.460034 
1 1 1   24   16   16 o   7.8323   0.9544   63.702   14.431   79.842   21.240   49.862   19.668   8.8396   1.2014   6.8250   1.4833 2.014548 1.908760 
1 1 1   24   16   17 o   4.3085   1.1332   15.381   13.011   14.969   19.287   15.725   17.625   4.3340   1.6333   4.2831   1.5712 0.5086184E-01 2.266342 
1 1 1   24   16   18 o   11.197   1.1780  141.085   23.909   99.248   37.213  170.495   31.200   9.4917   2.0222   12.903   1.2090 -3.411405 2.356050 
1 1 1   24   16   19 o   6.1545   1.3460   30.038   20.172   73.186   32.777   3.7329   25.593   8.1148   2.0258   4.1941   1.7729 3.920642 2.692044 
1 1 1   24   16   20 o   5.3736   1.2696   29.360   15.729   29.346   19.943   29.384   25.583   5.2925   1.6785   5.4548   1.9053 -0.1623054 2.539171 
1 1 1   24   16   21 o   4.4927   1.7939   12.948   24.322   0.0000   0.0000   12.948   24.322  ?   ?    4.4927   1.7939      ?      ? 
1 1 1   24   16   22 o   8.8514   1.1843   80.982   20.965   0.0000   0.0000   80.982   20.965  ?   ?    8.8514   1.1843      ?      ? 
1 1 1   24   16   23 o   6.8842   1.4879   51.777   19.888   0.0000   0.0000   51.777   19.888  ?   ?    6.8842   1.4879      ?      ? 
1 1 1   24   16   24 o   9.0276   1.1250   84.445   20.313   0.0000   0.0000   84.445   20.313  ?   ?    9.0276   1.1250      ?      ? 
1 1 1   24   16   25 o   4.4422   1.1947   17.166   14.594   10.873   24.200   20.763   18.295   4.3181   1.7655   4.5664   1.6101 -0.2482805 2.389417 
1 1 1   24   16   26 o   5.7679   1.2662   37.268   15.806   37.519   19.831   36.830   26.172   5.7766   1.6400   5.7593   1.9295 0.1724911E-01 2.532309 
1 1 1   24   16   27 o   8.6847   1.1047   85.381   17.461   89.561   21.496   77.272   29.939   9.2324   1.1642   8.1371   1.8778 1.095255 2.209400 
1 1 1   24   16   28 o   6.5837   1.2345   46.032   16.191   33.113   19.961   70.881   27.684   5.3971   1.6746   7.7703   1.8143 -2.373187 2.468999 
1 1 1   24   16   29 o   5.1504   1.2013   31.181   15.419   41.209   18.965   11.625   26.484   5.9534   1.5702   4.3474   1.8186 1.605961 2.402637 
1 1 1   24   16   30 o   4.9541   1.0806   25.409   12.610   44.791   19.379   11.175   16.607   6.1611   1.5686   3.7471   1.4866 2.413980 2.161157 
1 1 1   24   16   31 o   3.6559   1.0408   9.3217   11.990   2.0523   17.711   15.472   16.290   3.3303   1.4424   3.9815   1.5009 -0.6512389 2.081679 
1 1 1   24   16   32 o   3.3028   1.0067   1.8654   12.389   9.5836   17.389  -6.0917   17.656   3.6437   1.4939   2.9618   1.3499 0.6818700 2.013448 
1 1 1   24   16   33 o   3.0644   0.9662  -4.9731   12.475   7.7967   18.055 -16.6362   17.255   3.5592   1.4959   2.5696   1.2231 0.9896138 1.932321 
1 1 1   24   16   34 o   4.8894   1.2056   30.064   14.229   26.845   18.266   35.034   22.694   4.6422   1.6106   5.1366   1.7945 -0.4944696 2.411228 
1 1 1   24   17    0 o   9.9693   0.7129   99.294   13.957  106.616   22.247   94.541   17.924   10.260   1.0841   9.6783   0.9260 0.5819483 1.425755 
1 1 1   24   17    1 o   20.407   0.5330  419.124   21.747  414.464   31.045  423.613   30.473   20.294   0.7649   20.520   0.7425 -0.2264996 1.066018 
1 1 1   24   17    2 o   14.433   0.5717  209.156   16.477  222.135   24.148  197.848   22.539   14.851   0.8130   14.016   0.8040 0.8342085 1.143467 
1 1 1   24   17    3 o   20.212   0.6649  423.536   25.021  380.824   43.078  445.282   30.738   19.383   1.1112   21.040   0.7305 -1.656603 1.329803 
1 1 1   24   17    4 o   25.372   0.6565  633.946   31.392  697.295   55.579  604.268   38.041   26.244   1.0589   24.500   0.7763 1.743629 1.313010 
1 1 1   24   17    5 o   20.703   0.6657  424.946   25.765  455.123   46.081  411.221   31.077   21.194   1.0871   20.212   0.7688 0.9821224 1.331479 
1 1 1   24   17    6 o   20.663   0.6634  421.484   25.639  458.611   45.966  404.718   30.890   21.275   1.0803   20.050   0.7703 1.224806 1.326794 
1 1 1   24   17    7 o   11.291   0.8201  137.863   16.802  107.317   28.898  153.462   20.651   10.243   1.4106   12.339   0.8368 -2.095350 1.640133 
1 1 1   24   17    8 o   11.139   0.9160  144.206   17.189   85.950   28.480  177.583   21.557   9.0027   1.6423   13.275   0.8119 -4.272667 1.832021 
1 1 1   24   17    9 o   5.8386   1.1873   36.235   14.207   33.367   24.382   37.709   17.481   5.7273   1.8600   5.9499   1.4761 -0.2225704 2.374562 
1 1 1   24   17   10 o   5.9564   1.0554   38.328   12.795   27.553   18.624   47.959   17.608   5.1767   1.6194   6.7361   1.3540 -1.559334 2.110826 
1 1 1   24   17   11 o   19.135   0.5675  370.201   21.641  354.580   31.555  384.075   29.737   18.745   0.8417   19.525   0.7615 -0.7801189 1.135069 
1 1 1   24   17   12 o   28.674   0.5669  829.093   32.506  835.255   46.387  823.148   45.566   28.777   0.8060   28.570   0.7974 0.2067604 1.133796 
1 1 1   24   17   13 o   14.336   0.7722  200.373   20.635  232.279   37.702  186.728   24.655   15.083   1.2498   13.590   0.9071 1.493073 1.544331 
1 1 1   24   17   14 o   9.6439   0.9874   92.955   17.515  102.506   32.417   89.017   20.814   9.9359   1.6313   9.3518   1.1128 0.5840244 1.974751 
1 1 1   24   17   15 o   15.987   0.7679  254.098   22.340  275.142   41.997  245.794   26.382   16.381   1.2818   15.592   0.8460 0.7891941 1.535866 
1 1 1   24   17   16 o   10.646   0.9330  102.570   18.120  153.002   35.718   85.092   21.027   12.163   1.4683   9.1290   1.1517 3.034264 1.866063 
1 1 1   24   17   17 o   11.093   1.0463  126.017   22.776  135.537   36.378  119.879   29.209   11.402   1.5953   10.785   1.3542 0.6170387 2.092581 
1 1 1   24   17   18 o   15.232   0.9059  238.420   27.344  241.879   41.696  235.810   36.221   15.301   1.3625   15.164   1.1943 0.1366901 1.811862 
1 1 1   24   17   19 o   4.0286   1.2423  -1.6437   18.542 -11.2658   30.890   3.7760   23.184   4.0471   1.8207   4.0102   1.6908 0.3695631E-01 2.484695 
1 1 1   24   17   20 o   14.427   0.9414  219.547   26.599  195.462   40.487  237.836   35.281   13.655   1.4825   15.199   1.1606 -1.543570 1.882774 
1 1 1   24   17   21 o   6.8413   1.3804   50.499   18.236   0.0000   0.0000   50.499   18.236  ?   ?    6.8413   1.3804      ?      ? 
1 1 1   24   17   22 o   8.1814   1.1630   69.265   19.029   0.0000   0.0000   69.265   19.029  ?   ?    8.1814   1.1630      ?      ? 
1 1 1   24   17   23 o   7.6705   1.2565   61.480   19.276   0.0000   0.0000   61.480   19.276  ?   ?    7.6705   1.2565      ?      ? 
1 1 1   24   17   24 o   4.0163   1.5531   12.640   17.739   0.0000   0.0000   12.640   17.739  ?   ?    4.0163   1.5531      ?      ? 
1 1 1   24   17   25 o   9.5588   0.9053   91.772   16.773  116.102   28.324   78.632   20.815   10.458   1.3542   8.6598   1.2018 1.797905 1.810588 
1 1 1   24   17   26 f   3.6184   1.1301  -2.4226   15.420  -3.7756   19.249   0.0006   25.760   3.2980   1.4635   3.9389   1.7223 -0.6408389 2.260119 
1 1 1   24   17   27 o   10.114   1.0078  114.494   18.343  120.125   22.566  103.526   31.494   10.717   1.0528   9.5114   1.7189 1.205873 2.015664 
1 1 1   24   17   28 o   12.451   0.8298  161.819   19.878  152.921   24.669  178.290   33.564   12.067   1.0222   12.835   1.3075 -0.7686596 1.659655 
1 1 1   24   17   29 o   8.5156   1.1289   91.238   17.240  106.352   21.345   62.873   29.240   9.9951   1.0678   7.0361   1.9893 2.958971 2.257754 
1 1 1   24   17   30 o   3.8571   1.0854   11.653   12.730   6.1661   18.065   17.066   17.942   3.5558   1.4955   4.1585   1.5734 -0.6026235 2.170726 
1 1 1   24   17   31 o   5.4947   1.0787   38.366   14.914   59.514   18.972   4.1537   24.131   7.1820   1.3708   3.8074   1.6658 3.374551 2.157351 
1 1 1   24   17   32 o   3.4714   1.0809   2.1047   13.971   0.6446   17.352   4.7961   23.558   3.1874   1.4031   3.7555   1.6445 -0.5681627 2.161709 
1 1 1   24   17   33 o   3.6497   1.1009   2.6742   13.984  -8.2801   17.350   22.980   23.622   2.8134   1.3025   4.4859   1.7752 -1.672439 2.201753 
1 1 1   24   18    0 f   17.592   0.7001  305.134   22.231  330.894   42.413  295.375   26.105   18.052   1.1747   17.131   0.7619 0.9210815 1.400182 
1 1 1   24   18    1 o   29.775   0.6740  901.915   37.786  876.255   65.069  914.971   46.413   29.401   1.1066   30.149   0.7697 -0.7478848 1.347981 
1 1 1   24   18    2 o   19.184   0.6207  361.829   22.749  402.618   39.222  341.149   27.927   19.957   0.9827   18.411   0.7584 1.546415 1.241315 
1 1 1   24   18    3 o   18.132   0.6409  330.686   22.027  335.498   37.854  328.222   27.085   18.205   1.0397   18.059   0.7499 0.1458569 1.281885 
1 1 1   24   18    4 o   12.229   0.8304  160.797   17.653  133.219   33.218  171.651   20.840   11.404   1.4564   13.054   0.7982 -1.649814 1.660789 
1 1 1   24   18    5 o   5.2550   1.0826   29.723   12.290   20.075   19.884   35.687   15.635   4.7118   1.6767   5.7982   1.3700 -1.086333 2.165214 
1 1 1   24   18    6 f   5.4470   0.9750   32.196   12.655   3.0039   20.023   51.612   16.330   3.7643   1.5784   7.1297   1.1452 -3.365403 1.950087 
1 1 1   24   18    7 o   26.711   0.5501  718.663   29.387  714.117   41.737  723.132   41.383   26.625   0.7838   26.796   0.7722 -0.1704102 1.100271 
1 1 1   24   18    8 o   5.9390   1.0211   38.780   12.345   24.563   18.463   50.276   16.602   4.9533   1.6191   6.9248   1.2445 -1.971493 2.042107 
1 1 1   24   18    9 o   18.803   0.5642  356.223   21.205  362.786   30.660  350.206   29.358   18.967   0.8082   18.639   0.7875 0.3277702 1.128489 
1 1 1   24   18   10 o   15.590   0.5963  244.947   18.570  252.898   27.098  237.907   25.499   15.826   0.8561   15.354   0.8304 0.4718475 1.192647 
1 1 1   24   18   11 o   18.380   0.5732  340.268   21.053  353.356   30.576  328.469   29.031   18.714   0.8169   18.046   0.8044 0.6686192 1.146462 
1 1 1   24   18   12 o   7.5778   0.9604   60.247   13.969   64.073   20.864   57.139   18.807   7.7916   1.3898   7.3641   1.3257 0.4274554 1.920703 
1 1 1   24   18   13 o   20.354   0.5690  418.396   23.136  416.934   33.489  419.730   31.999   20.315   0.8243   20.393   0.7846 -0.7775497E-01 1.137959 
1 1 1   24   18   14 o   11.507   0.6997  134.740   16.008  131.547   23.804  137.376   21.629   11.372   1.0466   11.642   0.9289 -0.2700453 1.399352 
1 1 1   24   18   15 o   5.1485   1.1131   24.916   13.486   43.518   20.135   9.7812   18.162   6.3476   1.5896   3.9493   1.5586 2.398237 2.226170 
1 1 1   24   18   16 o   14.112   0.6365  201.213   17.924  212.195   26.463  191.905   24.363   14.463   0.9149   13.761   0.8853 0.7026348 1.273041 
1 1 1   24   18   17 o   8.0714   1.0586   66.905   16.544   52.337   21.604   87.562   25.726   6.9477   1.5893   9.1952   1.3989 -2.247432 2.117234 
1 1 1   24   18   18 o   7.6185   1.0942   57.542   16.245   36.803   20.562   91.990   26.501   5.8287   1.6750   9.4082   1.4084 -3.579574 2.188404 
1 1 1   24   18   19 o   11.901   0.8252  142.749   19.067  133.298   23.906  159.275   31.610   11.406   1.0480   12.396   1.2750 -0.9904976 1.650418 
1 1 1   24   18   20 o   8.8612   1.3248   86.145   22.241   95.658   36.143   80.347   28.217   9.1856   2.0221   8.5368   1.7122 0.6487494 2.649668 
1 1 1   24   18   21 o   5.7153   1.5420   35.864   18.033   0.0000   0.0000   35.864   18.033  ?   ?    5.7153   1.5420      ?      ? 
1 1 1   24   18   22 o   20.168   0.8068  414.386   32.542   0.0000   0.0000  414.386   32.542  ?   ?    20.168   0.8068      ?      ? 
1 1 1   24   18   23 o   10.625   0.9953  116.419   21.150   0.0000   0.0000  116.419   21.150  ?   ?    10.625   0.9953      ?      ? 
1 1 1   24   18   24 o   16.209   0.8391  268.952   27.202   0.0000   0.0000  268.952   27.202  ?   ?    16.209   0.8391      ?      ? 
1 1 1   24   18   25 o   10.451   1.5011  118.301   31.378   0.0000   0.0000  118.301   31.378  ?   ?    10.451   1.5011      ?      ? 
1 1 1   24   18   26 o   11.385   1.0670  141.681   24.172  142.105   35.975  141.331   32.638   11.350   1.5848   11.419   1.4291 -0.6919956E-01 2.133966 
1 1 1   24   18   27 o   6.1739   1.4295   45.384   20.287   54.491   30.752   38.368   26.993   6.6286   2.0821   5.7193   1.9593 0.9093223 2.859009 
1 1 1   24   18   28 o   7.9926   1.3830   77.905   21.823   97.319   33.881   64.139   28.530   8.8385   1.9673   7.1467   1.9443 1.691832 2.765993 
1 1 1   24   18   29 o   5.1671   1.2450   31.897   15.496   35.851   19.479   25.080   25.576   5.4761   1.6456   4.8581   1.8688 0.6179748 2.490058 
1 1 1   24   18   30 o   4.1675   1.1717   16.032   14.418   18.634   17.878   11.192   24.386   4.2219   1.5762   4.1130   1.7341 0.1089091 2.343395 
1 1 1   24   18   31 o   4.5668   1.2065   24.013   15.005   28.606   18.849   16.069   24.791   4.8531   1.6374   4.2805   1.7723 0.5726137 2.412920 
1 1 1   24   18   32 o   3.1998   1.0221  -2.4325   13.823   2.7521   17.164 -12.0032   23.320   3.2384   1.4112   3.1612   1.4790 0.7727575E-01 2.044279 
1 1 1   24   19    0 o   13.995   0.7760  199.383   18.931  196.898   37.285  200.247   21.974   13.888   1.3423   14.101   0.7791 -0.2132854 1.552062 
1 1 1   24   19    1 o   31.547   0.5583  1002.27   35.220  1019.96   50.097  984.974   49.525   31.823   0.7871   31.271   0.7919 0.5518532 1.116539 
1 1 1   24   19    2 f   15.330   0.5646  236.848   17.282  235.123   25.105  238.401   23.827   15.274   0.8218   15.387   0.7743 -0.1128664 1.129117 
1 1 1   24   19    3 o   12.526   0.6144  158.482   15.360  154.864   22.301  161.746   21.186   12.385   0.9003   12.666   0.8364 -0.2804270 1.228845 
1 1 1   24   19    4 o   5.3561   1.0920   30.777   12.520   22.592   19.628   36.391   16.257   4.8627   1.6705   5.8495   1.4068 -0.9868269 2.183991 
1 1 1   24   19    5 o   20.797   0.5480  435.560   22.771  439.400   32.997  432.068   31.465   20.882   0.7901   20.713   0.7595 0.1689701 1.095972 
1 1 1   24   19    6 o   10.998   0.6994  120.350   15.249  142.833   23.370  103.680   20.123   11.878   0.9837   10.118   0.9944 1.759431 1.398759 
1 1 1   24   19    7 o   5.7574   0.9972   36.096   12.637   13.761   19.090   53.520   16.861   4.2632   1.6205   7.2516   1.1626 -2.988377 1.994417 
1 1 1   24   19    8 o   11.483   0.6768  133.056   15.491  149.170   22.538  118.626   21.328   12.144   0.9279   10.822   0.9854 1.322279 1.353534 
1 1 1   24   19    9 o   10.619   0.7143  114.746   15.082  109.424   22.243  119.276   20.521   10.381   1.0713   10.856   0.9451 -0.4755859 1.428636 
1 1 1   24   19   10 f   5.3280   1.1283   29.735   12.913   30.629   19.312   29.012   17.366   5.4062   1.6417   5.2498   1.5483 0.1563416 2.256631 
1 1 1   24   19   11 o   17.162   0.5892  299.402   20.101  271.686   29.102  324.686   27.796   16.386   0.8880   17.938   0.7748 -1.552219 1.178494 
1 1 1   24   19   12 o   27.748   0.5650  776.897   31.342  807.713   45.074  748.050   43.611   28.281   0.7969   27.215   0.8012 1.065987 1.130050 
1 1 1   24   19   13 o   6.7029   0.9943   47.004   13.491   75.308   19.931   23.070   18.328   8.5862   1.1607   4.8196   1.6146 3.766620 1.988513 
1 1 1   24   19   14 o   14.186   0.6355  204.719   17.942  194.886   26.325  213.248   24.519   13.856   0.9500   14.516   0.8445 -0.6607580 1.271069 
1 1 1   24   19   15 o   7.5976   0.9322   59.742   13.782   70.359   20.596   51.132   18.547   8.2752   1.2444   6.9200   1.3884 1.355280 1.864480 
1 1 1   24   19   16 o   5.9024   1.1360   37.434   13.739   41.733   20.450   33.897   18.549   6.1950   1.6289   5.6098   1.5838 0.5852499 2.271991 
1 1 1   24   19   17 o   10.165   0.8999  105.305   17.998   98.872   23.165  115.101   28.586   9.8016   1.1817   10.528   1.3577 -0.7262402 1.799896 
1 1 1   24   19   18 o   17.155   0.7074  301.469   23.509  302.581   29.815  299.639   38.223   17.246   0.8644   17.063   1.1200 0.1825066 1.414814 
1 1 1   24   19   19 o   8.1509   1.0886   70.639   16.814   63.801   21.547   81.290   26.890   7.6784   1.4564   8.6235   1.6185 -0.9451895 2.177296 
1 1 1   24   19   20 o   4.4826   1.1661   16.290   15.120   29.547   19.285  -4.8621   24.359   5.2433   1.6491   3.7220   1.6492 1.521308 2.332264 
1 1 1   24   19   21 o   7.4646   1.4754   61.013   21.245   0.0000   0.0000   61.013   21.245  ?   ?    7.4646   1.4754      ?      ? 
1 1 1   24   19   22 f   12.099   1.0387  151.405   25.135   0.0000   0.0000  151.405   25.135  ?   ?    12.099   1.0387      ?      ? 
1 1 1   24   19   23 o   2.5453   1.2276 -26.5438   18.691   0.0000   0.0000 -26.5438   18.691  ?   ?    2.5453   1.2276      ?      ? 
1 1 1   24   19   24 o   4.8447   1.3204   20.831   18.233   26.310   25.484   15.084   26.099   5.1129   1.8871   4.5766   1.8473 0.5363026 2.640759 
1 1 1   24   19   25 o   4.7691   1.2970   21.048   17.398   21.704   23.625   20.272   25.717   4.7650   1.8048   4.7731   1.8633 -0.8114338E-02 2.594085 
1 1 1   24   19   26 o   5.3981   1.2088   34.754   15.634   45.093   19.456   15.910   26.267   6.2525   1.5607   4.5436   1.8464 1.708891 2.417648 
1 1 1   24   19   27 o   4.0694   1.2466   5.2233   18.524   9.9522   28.397   1.7208   24.439   4.3321   1.8506   3.8067   1.6707 0.5253921 2.493191 
1 1 1   24   19   28 o   5.1416   1.2755   20.066   18.902   59.770   28.999  -9.2615   24.923   6.8239   1.9974   3.4593   1.5868 3.364573 2.550966 
1 1 1   24   19   29 o   4.2021   1.2198   10.076   18.077 -14.6847   27.869   28.061   23.752   3.4759   1.6232   4.9283   1.8213 -1.452366 2.439609 
1 1 1   24   19   30 o   5.2645   1.2899   34.713   15.948   34.299   28.983   34.893   19.099   5.2241   1.9941   5.3049   1.6367 -0.8076572E-01 2.579790 
1 1 1   24   19   31 f   6.1390   1.2930   44.920   15.983   68.392   29.500   35.168   19.016   7.0060   2.0042   5.2720   1.6342 1.733926 2.585999 
1 1 1   24   20    0 o   7.4506   0.9250   56.671   13.419   65.118   20.534   50.375   17.729   7.9887   1.2852   6.9124   1.3307 1.076300 1.850013 
1 1 1   24   20    1 o   8.2321   0.7946   68.825   13.076   65.805   18.341   71.946   18.646   8.0467   1.1397   8.4175   1.1076 -0.3708353 1.589214 
1 1 1   24   20    2 o   21.010   0.5478  444.641   23.007  424.107   32.222  466.000   32.862   20.513   0.7854   21.507   0.7640 -0.9938126 1.095698 
1 1 1   24   20    3 o   8.3922   0.8097   71.841   13.538   78.544   19.072   65.032   19.221   8.7953   1.0842   7.9892   1.2029 0.8061056 1.619434 
1 1 1   24   20    4 o   3.8151   1.0512   9.6839   11.532   4.0134   18.820   13.093   14.592   3.7052   1.5400   3.9249   1.4311 -0.2197068 2.102317 
1 1 1   24   20    5 o   19.250   0.5561  372.156   21.369  399.398   31.399  348.650   29.166   19.903   0.7888   18.596   0.7842 1.306484 1.112265 
1 1 1   24   20    6 o   15.167   0.5953  233.823   17.896  217.433   26.566  247.440   24.214   14.665   0.9057   15.668   0.7727 -1.002425 1.190592 
1 1 1   24   20    7 o   15.758   0.5763  250.494   18.122  251.824   26.552  249.334   24.795   15.792   0.8407   15.723   0.7885 0.6915283E-01 1.152588 
1 1 1   24   20    8 o   9.9489   0.7252  100.092   14.397  106.559   21.243   94.598   19.580   10.243   1.0369   9.6545   1.0141 0.5887451 1.450354 
1 1 1   24   20    9 o   4.3240   1.0842   16.491   12.208   7.3296   18.231   23.939   16.439   3.8214   1.5434   4.8265   1.5232 -1.005076 2.168455 
1 1 1   24   20   10 o   26.641   0.5571  716.065   29.674  740.946   42.633  692.686   41.327   27.090   0.7869   26.192   0.7889 0.8977203 1.114269 
1 1 1   24   20   11 o   4.2852   1.0970   15.024   12.752   3.7829   18.919   24.383   17.262   3.6898   1.5397   4.8805   1.5631 -1.190635 2.194051 
1 1 1   24   20   12 o   14.480   0.6206  211.401   17.920  234.881   26.268  190.959   24.510   15.232   0.8623   13.728   0.8927 1.503841 1.241143 
1 1 1   24   20   13 o   11.699   0.6933  141.443   15.945  121.305   23.656  158.208   21.584   10.902   1.0849   12.497   0.8636 -1.594670 1.386668 
1 1 1   24   20   14 o   14.240   0.6234  205.036   17.722  216.463   26.054  195.197   24.176   14.606   0.8919   13.875   0.8712 0.7314281 1.246796 
1 1 1   24   20   15 o   11.350   0.7002  131.239   15.829  132.303   23.504  130.355   21.412   11.382   1.0325   11.317   0.9460 0.6527615E-01 1.400316 
1 1 1   24   20   16 o   4.8412   1.1454   23.234   13.085   29.382   19.564   18.256   17.602   5.2645   1.6617   4.4178   1.5769 0.8466616 2.290843 
1 1 1   24   20   17 o   9.7140   1.0573   90.577   19.068   71.246   22.857  134.824   34.581   8.1296   1.4594   11.299   1.5303 -3.168900 2.114678 
1 1 1   24   20   18 o   11.010   0.9802  124.452   19.995  120.080   23.960  134.479   36.288   10.791   1.1102   11.230   1.6156 -0.4397678 1.960332 
1 1 1   24   20   19 o   6.6008   1.3239   50.931   17.788   55.837   21.066   38.746   33.202   7.1315   1.5232   6.0701   2.1659 1.061387 2.647894 
1 1 1   24   20   20 o   5.4959   2.1005   28.183   32.184   28.183   32.184   0.0000   0.0000   5.4959   2.1005  ?   ?       ?      ? 
1 1 1   24   20   21 o   3.3249   1.5374 -15.6885   24.070   0.0000   0.0000 -15.6885   24.070  ?   ?    3.3249   1.5374      ?      ? 
1 1 1   24   20   22 o   5.4669   1.9365   31.769   26.495   0.0000   0.0000   31.769   26.495  ?   ?    5.4669   1.9365      ?      ? 
1 1 1   24   20   23 o   6.1084   1.9575   43.208   27.070   0.0000   0.0000   43.208   27.070  ?   ?    6.1084   1.9575      ?      ? 
1 1 1   24   20   24 o   7.0574   1.3232   59.245   19.271   71.329   27.173   47.019   27.333   7.8217   1.7774   6.2932   1.9607 1.528595 2.646406 
1 1 1   24   20   25 o   8.4402   1.2130   83.363   20.090  105.537   28.492   61.438   28.332   9.7899   1.4552   7.0905   1.9411 2.699423 2.426010 
1 1 1   24   20   26 o   3.2041   1.0286  -7.4991   13.701 -12.0230   17.117   0.5693   22.859   2.7482   1.2796   3.6600   1.6108 -0.9118187 2.057215 
1 1 1   24   20   27 o   5.2911   1.1361   24.480   14.443   4.4118   17.940   61.451   24.349   3.4659   1.4755   7.1163   1.7281 -3.650387 2.272294 
1 1 1   24   20   28 o   3.3830   1.0640  -1.4363   14.024  -4.0568   17.763   2.9010   22.852   3.0646   1.3795   3.7013   1.6202 -0.6366494 2.127921 
1 1 1   24   20   29 o   5.2800   1.1876   35.962   14.913   44.502   18.714   21.104   24.684   6.0440   1.5429   4.5160   1.8058 1.528077 2.375129 
1 1 1   24   20   30 o   6.8537   1.0069   58.622   13.865   84.086   19.202   30.887   20.040   8.7455   1.0978   4.9619   1.6882 3.783610 2.013783 
1 1 1   24   20   31 f   2.9575   0.9463  -3.6266   12.051  -7.6214   16.811   0.5969   17.285   2.7817   1.2858   3.1332   1.3888 -0.3515611 1.892582 
1 1 1   24   21    0 o   23.787   0.6410  575.143   29.707  586.521   38.159  557.638   47.331   24.118   0.7911   23.456   1.0089 0.6618404 1.282073 
1 1 1   24   21    1 o   14.245   0.6643  202.358   18.535  191.585   23.651  219.507   29.841   13.774   0.8585   14.715   1.0139 -0.9413671 1.328596 
1 1 1   24   21    2 o   8.1984   0.9575   71.859   14.800   80.033   19.396   60.468   22.897   8.8752   1.0927   7.5215   1.5727 1.353674 1.915033 
1 1 1   24   21    3 o   11.033   0.7906  129.089   16.621  148.201   21.621  101.475   25.989   12.108   0.8929   9.9583   1.3049 2.149731 1.581120 
1 1 1   24   21    4 o   10.876   0.8228  124.806   17.239  146.635   23.004   96.842   26.037   12.032   0.9559   9.7192   1.3395 2.313136 1.645593 
1 1 1   24   21    5 o   28.061   0.5663  795.084   31.764  766.083   44.928  824.066   44.913   27.544   0.8156   28.578   0.7858 -1.033239 1.132531 
1 1 1   24   21    6 o   13.672   0.6612  189.578   17.988  214.395   25.745  165.907   25.143   14.556   0.8843   12.787   0.9831 1.769061 1.322366 
1 1 1   24   21    7 o   12.823   0.6709  167.722   17.020  139.341   23.991  196.481   24.150   11.709   1.0244   13.936   0.8665 -2.226956 1.341716 
1 1 1   24   21    8 o   11.147   0.7107  126.750   15.730  109.164   22.189  144.516   22.302   10.355   1.0714   11.940   0.9339 -1.584766 1.421315 
1 1 1   24   21    9 o   3.7359   1.0118   2.3172   12.367   23.011   17.597 -17.8837   17.386   4.7880   1.5814   2.6839   1.2625 2.104103 2.023513 
1 1 1   24   21   10 o   12.209   0.6742  153.971   16.156  125.777   23.523  179.145   22.227   11.111   1.0586   13.307   0.8352 -2.195888 1.348385 
1 1 1   24   21   11 o   4.5120   1.1170   19.021   12.651   13.055   18.480   24.284   17.356   4.1574   1.5910   4.8665   1.5682 -0.7090921 2.233982 
1 1 1   24   21   12 o   15.970   0.5947  257.750   18.970  271.553   27.644  245.465   26.080   16.372   0.8443   15.567   0.8377 0.8047247 1.189305 
1 1 1   24   21   13 o   6.6140   1.0825   47.487   14.049   44.124   19.928   50.809   19.809   6.3687   1.5737   6.8593   1.4868 -0.4906292 2.164967 
1 1 1   24   21   14 o   4.0746   1.1218   11.225   13.379   17.248   18.743   4.9692   19.102   4.4112   1.6199   3.7379   1.5524 0.6733155 2.243669 
1 1 1   24   21   15 o   5.5771   1.1712   33.794   14.070   37.209   19.664   30.212   20.140   5.8289   1.6255   5.3253   1.6865 0.5035658 2.342362 
1 1 1   24   21   16 o   9.4651   1.1699   92.635   22.146   92.635   22.146   0.0000   0.0000   9.4651   1.1699  ?   ?       ?      ? 
1 1 1   24   21   17 o   9.8489   1.1503  100.363   22.658  100.363   22.658   0.0000   0.0000   9.8489   1.1503  ?   ?       ?      ? 
1 1 1   24   21   18 o   7.2661   1.4727   57.787   20.668   57.787   20.668   0.0000   0.0000   7.2661   1.4727  ?   ?       ?      ? 
1 1 1   24   21   19 o   9.4706   1.1517   93.417   21.815   93.417   21.815   0.0000   0.0000   9.4706   1.1517  ?   ?       ?      ? 
1 1 1   24   21   20 o   6.5622   1.4607   49.288   21.286   56.191   32.241   43.953   28.341   6.9128   2.1255   6.2115   2.0042 0.7012811 2.921380 
1 1 1   24   21   21 o   3.5038   1.5851  -8.6853   23.800   0.0000   0.0000  -8.6853   23.800  ?   ?    3.5038   1.5851      ?      ? 
1 1 1   24   21   22 o   5.5342   1.6778   34.674   20.183   0.0000   0.0000   34.674   20.183  ?   ?    5.5342   1.6778      ?      ? 
1 1 1   24   21   23 o   4.2252   1.6144   15.876   19.008   0.0000   0.0000   15.876   19.008  ?   ?    4.2252   1.6144      ?      ? 
1 1 1   24   21   24 o   6.0993   1.1131   45.983   15.894   13.393   25.783   65.958   20.185   4.3925   1.8121   7.8060   1.2929 -3.413505 2.226103 
1 1 1   24   21   25 o   4.1244   1.2214   10.167   17.008   14.729   24.101   5.6418   24.005   4.3229   1.7640   3.9260   1.6899 0.3969209 2.442832 
1 1 1   24   21   26 o   3.8548   1.0530  -6.2964   13.725 -31.1275   17.299   35.891   22.548   2.2613   1.1103   5.4483   1.7897 -3.187011 2.106079 
1 1 1   24   21   27 o   5.9361   1.2044   44.529   14.975   48.242   18.471   37.410   25.579   6.3993   1.4737   5.4729   1.9055 0.9264007 2.408844 
1 1 1   24   21   28 o   5.5893   1.2314   40.247   15.225   43.231   19.004   34.900   25.440   5.9332   1.5752   5.2454   1.8932 0.6877809 2.462767 
1 1 1   24   21   29 o   3.4921   1.0783   4.1711   13.925   6.1832   17.401   0.5880   23.221   3.4270   1.4559   3.5572   1.5910 -0.1302667 2.156630 
1 1 1   24   21   30 o   6.9381   1.0175   58.198   13.920   46.662   19.438   70.342   19.943   6.0531   1.5864   7.8231   1.2746 -1.770024 2.035031 
1 1 1   24   22    0 o   12.761   0.6690  167.214   16.803  149.315   25.249  181.442   22.511   12.122   1.0415   13.400   0.8400 -1.277840 1.337982 
1 1 1   24   22    1 o   10.226   0.7068  106.077   14.449  104.105   20.079  108.195   20.808   10.128   0.9912   10.323   1.0079 -0.1944571 1.413629 
1 1 1   24   22    2 o   11.087   0.8106  134.104   16.702  163.199   21.749   92.280   26.076   12.704   0.8560   9.4695   1.3769 3.234243 1.621265 
1 1 1   24   22    3 o   14.426   0.6671  209.377   18.843  203.322   24.135  218.829   30.154   14.180   0.8510   14.673   1.0275 -0.4935122 1.334200 
1 1 1   24   22    4 o   10.335   0.8320  109.617   17.107  115.624   23.470  102.808   24.987   10.652   1.1016   10.018   1.2471 0.6339874 1.663999 
1 1 1   24   22    5 o   13.645   0.7288  191.572   19.540  203.875   25.883  175.266   29.798   14.185   0.9123   13.105   1.1369 1.080038 1.457675 
1 1 1   24   22    6 o   4.6313   1.1750   18.518   14.246   9.6091   20.194   27.344   20.101   4.0867   1.6336   5.1758   1.6892 -1.089160 2.349915 
1 1 1   24   22    7 o   10.253   0.8094  107.229   16.289  106.381   21.075  108.488   25.671   10.224   1.0307   10.283   1.2483 -0.5893421E-01 1.618824 
1 1 1   24   22    8 o   26.072   0.6444  673.511   32.644  626.263   40.932  756.071   54.107   24.880   0.8226   27.265   0.9922 -2.385315 1.288883 
1 1 1   24   22    9 o   13.383   0.8880  193.698   20.926  206.504   24.887  162.798   38.659   14.273   0.8718   12.493   1.5472 1.779703 1.775917 
1 1 1   24   22   10 o   14.790   0.7703  207.214   21.402  179.425   25.533  272.856   39.242   13.281   0.9613   16.299   1.2038 -3.018251 1.540551 
1 1 1   24   22   11 o   8.4041   1.1267   79.284   17.474   88.591   21.900   62.973   28.990   9.2844   1.1794   7.5238   1.9201 1.760606 2.253426 
1 1 1   24   22   12 o   14.051   0.9209  192.753   22.247  181.961   25.324  229.247   46.570   13.359   0.9478   14.744   1.5793 -1.385321 1.841887 
1 1 1   24   22   13 o   12.423   1.0040  161.236   21.229  160.924   24.368  162.219   43.234   12.548   0.9710   12.299   1.7577 0.2488871 2.008051 
1 1 1   24   22   14 o   15.833   0.8429  247.033   23.861  232.648   27.728  288.097   46.848   15.097   0.9183   16.570   1.4136 -1.473319 1.685739 
1 1 1   24   22   15 o   18.197   0.7928  321.133   26.293  294.168   30.794  393.675   50.508   16.972   0.9072   19.422   1.3003 -2.449785 1.585511 
1 1 1   24   22   16 f   5.9673   1.6295   39.509   19.995   39.509   19.995   0.0000   0.0000   5.9673   1.6295  ?   ?       ?      ? 
1 1 1   24   22   17 o   16.680   1.2725  291.969   42.451  291.969   42.451   0.0000   0.0000   16.680   1.2725  ?   ?       ?      ? 
1 1 1   24   22   18 o   12.828   0.8485  165.646   20.469  153.865   24.667  191.693   36.679   12.206   1.0105   13.450   1.3635 -1.244194 1.697096 
1 1 1   24   22   19 o   5.0297   1.3124   22.741   16.224   18.525   19.327   32.802   29.854   4.4505   1.6432   5.6088   2.0468 -1.158356 2.624776 
1 1 1   24   22   20 o   4.4561   1.1939  -3.2073   15.573   46.361   29.270 -22.7803   18.393   6.3084   2.0369   2.6038   1.2458 3.704632 2.387701 
1 1 1   24   22   21 o   7.3758   1.4303   60.409   20.338   0.0000   0.0000   60.409   20.338  ?   ?    7.3758   1.4303      ?      ? 
1 1 1   24   22   22 o   14.039   0.9246  204.550   25.960   0.0000   0.0000  204.550   25.960  ?   ?    14.039   0.9246      ?      ? 
1 1 1   24   22   23 o   6.9482   1.1883   58.687   16.111   49.952   26.504   63.806   20.289   6.3710   1.9207   7.5254   1.3995 -1.154436 2.376534 
1 1 1   24   22   24 o   6.1158   1.2342   43.813   15.446   53.526   25.426   38.132   19.446   6.5705   1.8541   5.6611   1.6295 0.9094601 2.468396 
1 1 1   24   22   25 o   5.1215   1.3085   29.870   17.130   24.594   22.789   36.724   25.973   4.7554   1.7787   5.4876   1.9196 -0.7321286 2.616954 
1 1 1   24   22   26 o   4.9245   1.1673   29.353   14.590   39.204   18.377   12.560   23.994   5.7002   1.5645   4.1487   1.7328 1.551580 2.334596 
1 1 1   24   22   27 o   6.2898   1.1998   50.243   15.199   51.593   19.069   47.893   25.169   6.5559   1.4883   6.0238   1.8823 0.5320725 2.399592 
1 1 1   24   22   28 o   3.8369   1.1266   10.162   13.607   5.4274   16.780   19.256   23.255   3.3461   1.4258   4.3276   1.7448 -0.9814615 2.253295 
1 1 1   24   22   29 o   5.4235   1.2356   36.608   15.067   26.795   19.041   53.046   24.644   4.6322   1.6415   6.2149   1.8472 -1.582686 2.471220 
1 1 1   24   23    0 o   13.948   0.6369  197.189   17.699  195.923   26.167  198.257   24.029   13.899   0.9413   13.998   0.8583 -0.9909725E-01 1.273891 
1 1 1   24   23    1 o   10.817   0.6798  118.755   14.706  118.502   20.752  119.009   20.844   10.805   0.9603   10.828   0.9625 -0.2272797E-01 1.359574 
1 1 1   24   23    2 o   24.324   0.5469  597.458   26.606  591.365   37.523  603.619   37.731   24.199   0.7753   24.449   0.7716 -0.2505550 1.093856 
1 1 1   24   23    3 o   16.863   0.5768  287.459   19.435  270.810   27.218  304.778   27.760   16.361   0.8318   17.365   0.7993 -1.003473 1.153580 
1 1 1   24   23    4 o   12.972   0.6848  170.946   17.745  159.711   24.843  182.649   25.354   12.532   0.9912   13.412   0.9452 -0.8798742 1.369600 
1 1 1   24   23    5 o   9.9153   0.7946  102.123   15.488   86.917   22.875  114.993   21.045   9.1985   1.2434   10.632   0.9897 -1.433681 1.589203 
1 1 1   24   23    6 o   13.455   0.6549  183.995   17.530  182.318   26.103  185.373   23.660   13.388   0.9749   13.522   0.8749 -0.1339664 1.309865 
1 1 1   24   23    7 o   14.700   0.8226  209.307   21.926  193.967   25.629  251.193   42.351   13.817   0.9275   15.583   1.3589 -1.766041 1.645227 
1 1 1   24   23    8 o   18.358   0.8233  341.504   30.228  341.504   30.228   0.0000   0.0000   18.358   0.8233  ?   ?       ?      ? 
1 1 1   24   23    9 f   17.048   0.8496  295.064   28.968  295.064   28.968   0.0000   0.0000   17.048   0.8496  ?   ?       ?      ? 
1 1 1   24   23   10 o   3.1070   1.3841  -5.4528   17.385  -5.4528   17.385   0.0000   0.0000   3.1070   1.3841  ?   ?       ?      ? 
1 1 1   24   23   11 o   10.752   1.0170  118.461   21.871  118.461   21.871   0.0000   0.0000   10.752   1.0170  ?   ?       ?      ? 
1 1 1   24   23   12 o   13.927   0.9202  198.031   25.630  198.031   25.630   0.0000   0.0000   13.927   0.9202  ?   ?       ?      ? 
1 1 1   24   23   13 o   4.6499   1.6242   21.333   18.591   21.333   18.591   0.0000   0.0000   4.6499   1.6242  ?   ?       ?      ? 
1 1 1   24   23   14 o   9.6954   0.9584   98.963   17.726   99.512   22.073   97.966   29.745   9.8059   1.1255   9.5849   1.5516 0.2209845 1.916856 
1 1 1   24   23   15 o   25.302   0.6866  642.279   33.180  606.494   40.751  712.663   57.151   24.372   0.8360   26.231   1.0894 -1.859180 1.373199 
1 1 1   24   23   16 o   13.528   0.7927  180.715   20.335  162.042   24.590  221.108   36.167   12.540   0.9805   14.516   1.2457 -1.976650 1.585322 
1 1 1   24   23   17 o   5.7917   1.2392   27.045   16.130   8.7552   19.365   68.491   29.150   3.8962   1.5846   7.6872   1.9056 -3.791037 2.478318 
1 1 1   24   23   18 o   7.5017   1.2028   68.217   17.091   77.250   20.598   48.256   30.620   8.5722   1.2015   6.4313   2.0841 2.140875 2.405603 
1 1 1   24   23   19 o   7.4100   1.2322   58.655   16.922   50.082   20.276   78.329   30.717   6.6595   1.5512   8.1604   1.9150 -1.500904 2.464426 
1 1 1   24   23   20 o   5.5549   1.3563   31.695   17.700   47.708   30.248   23.356   21.828   6.3188   2.0727   4.7909   1.7499 1.527876 2.712548 
1 1 1   24   23   21 o   12.276   1.0605  158.650   26.038   0.0000   0.0000  158.650   26.038  ?   ?    12.276   1.0605      ?      ? 
1 1 1   24   23   22 o   3.9176   1.6311   9.0830   21.164   0.0000   0.0000   9.0830   21.164  ?   ?    3.9176   1.6311      ?      ? 
1 1 1   24   23   23 o   10.056   0.9444  111.461   18.728  112.135   28.919  110.975   24.577   10.001   1.4458   10.111   1.2154 -0.1096125 1.888778 
1 1 1   24   23   24 o   8.0247   1.0775   73.351   16.468   79.679   26.856   69.538   20.848   8.1244   1.7070   7.9250   1.3153 0.1993847 2.155008 
1 1 1   24   23   25 o   3.7120   1.1025  -2.1905   15.835   24.842   22.468 -28.8685   22.320   4.6931   1.7640   2.7309   1.3230 1.962174 2.204976 
1 1 1   24   23   26 o   4.3798   1.1749   20.674   13.703   19.493   16.963   22.892   23.246   4.2029   1.5414   4.5568   1.7736 -0.3538218 2.349779 
1 1 1   24   23   27 o   3.9905   1.1067   15.465   13.693   24.035   17.071   0.0002   22.932   4.4754   1.5567   3.5055   1.5735 0.9699326 2.213475 
1 1 1   24   24    0 o   15.488   0.7882  252.570   23.069  220.362   38.137  271.155   28.971   14.623   1.3040   16.352   0.8858 -1.728928 1.576432 
1 1 1   24   24    1 o   7.1792   1.0271   55.558   14.100   59.328   18.085   49.713   22.516   7.6055   1.1889   6.7529   1.6752 0.8525758 2.054222 
1 1 1   24   24    2 o   12.743   0.6817  163.392   17.223  152.448   22.638  178.433   26.538   12.251   0.9239   13.236   1.0025 -0.9848480 1.363342 
1 1 1   24   24    3 o   10.074   1.2184  116.214   18.540  121.274   20.786   96.525   41.001   10.919   0.9518   9.2285   2.2433 1.691020 2.436853 
1 1 1   24   24    4 o   15.788   0.8154  246.859   23.194  235.891   27.147  276.505   44.632   15.241   0.8906   16.334   1.3662 -1.092665 1.630840 
1 1 1   24   24    5 o   14.477   0.8148  204.122   21.813  187.601   25.839  245.094   40.691   13.572   0.9519   15.383   1.3226 -1.811411 1.629538 
1 1 1   24   24    6 o   16.952   0.7670  279.286   24.305  254.083   29.014  338.583   44.503   15.797   0.9183   18.108   1.2288 -2.310928 1.534081 
1 1 1   24   24    7 o   9.7261   1.1655  106.632   18.701  111.606   21.699   92.270   36.873   10.437   1.0395   9.0151   2.0863 1.422014 2.330968 
1 1 1   24   24    8 o   13.284   0.8977  178.536   20.981  173.490   24.314  193.249   41.520   13.038   0.9324   13.530   1.5344 -0.4915380 1.795491 
1 1 1   24   24    9 o   14.563   0.8737  205.670   22.383  191.077   25.706  251.434   45.522   13.676   0.9398   15.451   1.4731 -1.775019 1.747398 
1 1 1   24   24   10 o   20.129   0.6020  409.599   24.130  361.869   32.699  466.672   35.756   18.844   0.8676   21.414   0.8349 -2.570307 1.204085 
1 1 1   24   24   11 o   13.560   0.7108  190.603   18.797  197.943   24.343  179.760   29.585   13.929   0.8738   13.190   1.1215 0.7392607 1.421682 
1 1 1   24   24   12 o   12.639   0.7047  162.674   17.730  145.913   23.800  183.573   26.577   11.913   0.9989   13.364   0.9943 -1.450932 1.409411 
1 1 1   24   24   13 o   4.0300   1.0564   9.3072   13.334   27.246   17.588 -14.9410   20.448   5.0214   1.5742   3.0386   1.4093 1.982827 2.112849 
1 1 1   24   24   14 o   13.245   0.6754  179.928   17.858  166.650   24.525  194.916   26.056   12.723   0.9638   13.767   0.9464 -1.043843 1.350742 
1 1 1   24   24   15 o   9.1720   0.9700   88.056   17.060   84.830   21.164   94.041   28.826   9.0072   1.1749   9.3368   1.5437 -0.3296785 1.939911 
1 1 1   24   24   16 o   7.5154   1.1944   63.527   16.655   64.220   19.937   61.927   30.299   7.7930   1.2791   7.2378   2.0175 0.5552278 2.388840 
1 1 1   24   24   17 o   7.2165   1.2074   63.823   16.789   72.466   20.050   43.544   30.713   8.2880   1.2096   6.1449   2.0900 2.143157 2.414779 
1 1 1   24   24   18 o   5.4920   1.2718   23.943   15.905   9.1134   18.786   61.474   29.887   3.8402   1.5611   7.1438   2.0082 -3.303620 2.543593 
1 1 1   24   24   19 o   4.1836   1.2798   4.4644   19.699   1.5312   28.436   7.1708   27.315   4.1139   1.8039   4.2532   1.8159 -0.1393180 2.559628 
1 1 1   24   24   20 o   7.5753   2.0694   72.565   32.240   0.0000   0.0000   72.565   32.240  ?   ?    7.5753   2.0694      ?      ? 
1 1 1   24   24   21 o   12.166   1.5131  167.276   36.817   0.0000   0.0000  167.276   36.817  ?   ?    12.166   1.5131      ?      ? 
1 1 1   24   24   22 o   10.179   1.6428  120.204   33.445   0.0000   0.0000  120.204   33.445  ?   ?    10.179   1.6428      ?      ? 
1 1 1   24   24   23 o   4.7108   1.2923   18.560   17.462   5.6663   22.000   40.515   28.708   3.7654   1.6192   5.6563   2.0144 -1.890829 2.584545 
1 1 1   24   24   24 o   5.0624   1.3096   25.054   17.869   8.0521   22.604   53.380   29.177   3.8564   1.6493   6.2684   2.0346 -2.411970 2.619172 
1 1 1   24   24   25 o   4.5077   1.7681   22.184   23.241   22.184   23.241   0.0000   0.0000   4.5077   1.7681  ?   ?       ?      ? 
1 1 1   24   24   26 o   6.1442   1.5685   47.458   19.341   47.458   19.341   0.0000   0.0000   6.1442   1.5685  ?   ?       ?      ? 
1 1 1   24   25    0 o   10.587   1.0391  108.587   20.026   97.497   23.376  139.182   38.826   9.7246   1.2019   11.450   1.6954 -1.725362 2.078234 
1 1 1   24   25    1 o   5.7337   1.3361   32.310   15.346   30.896   17.198   37.837   33.999   5.3495   1.5302   6.1179   2.1908 -0.7684212 2.672290 
1 1 1   24   25    2 o   9.2920   1.1692   93.108   17.399   93.158   19.680   92.926   37.232   9.5383   1.0316   9.0456   2.0986 0.4927282 2.338463 
1 1 1   24   25    3 o   5.4681   1.2921   32.177   15.100   35.887   16.643   14.902   35.912   5.7443   1.4488   5.1919   2.1399 0.5523481 2.584263 
1 1 1   24   25    4 o   21.626   0.7140  468.023   28.807  449.413   34.648  509.690   51.844   21.031   0.8237   22.221   1.1666 -1.189964 1.428083 
1 1 1   24   25    5 o   4.5735   1.1922   18.741   14.362   17.566   19.719   20.067   20.959   4.4671   1.6578   4.6798   1.7138 -0.2127228 2.384408 
1 1 1   24   25    6 o   5.2946   1.0764   26.643   12.784   48.959   20.182   11.689   16.520   6.6801   1.5419   3.9091   1.5023 2.771003 2.152780 
1 1 1   24   25    7 o   5.6696   1.0850   34.764   12.759   43.817   18.677   26.842   17.471   6.3222   1.4998   5.0170   1.5683 1.305181 2.170002 
1 1 1   24   25    8 o   6.8927   0.9770   51.376   13.164   42.909   19.062   59.095   18.201   6.2416   1.5371   7.5438   1.2064 -1.302282 1.954004 
1 1 1   24   25    9 o   7.0994   1.0172   54.606   14.192   36.004   19.627   74.993   20.547   5.7095   1.6352   8.4892   1.2102 -2.779692 2.034317 
1 1 1   24   25   10 o   6.9612   1.1290   54.510   15.042   56.811   19.011   50.658   24.598   7.2389   1.3631   6.6835   1.8000 0.5553904 2.257902 
1 1 1   24   25   11 o   9.7402   0.8643   97.788   16.617   90.518   21.526  108.507   26.138   9.3225   1.1545   10.158   1.2866 -0.8355312 1.728668 
1 1 1   24   25   12 o   6.1430   1.1812   39.738   14.906   28.106   18.986   58.429   24.068   5.0968   1.6400   7.1891   1.7005 -2.092267 2.362484 
1 1 1   24   25   13 o   8.9610   0.8483   83.485   15.137   74.282   20.445   94.649   22.518   8.4136   1.2150   9.5085   1.1841 -1.094903 1.696559 
1 1 1   24   25   14 o   9.3809   0.8228   92.552   15.335   95.789   20.779   88.680   22.724   9.5903   1.0834   9.1716   1.2388 0.4186888 1.645698 
1 1 1   24   25   15 o   8.0514   0.9595   69.272   15.060   62.100   20.037   78.581   22.830   7.5186   1.3835   8.5841   1.3298 -1.065454 1.918953 
1 1 1   24   25   16 o   7.7943   1.1231   66.048   16.259   59.495   20.008   78.790   27.900   7.3222   1.4175   8.2665   1.7424 -0.9443460 2.246216 
1 1 1   24   25   17 o   5.2436   1.2519   31.372   15.388   35.374   18.324   21.798   28.338   5.5614   1.5756   4.9258   1.9459 0.6356254 2.503822 
1 1 1   24   25   18 f   10.589   0.9447  122.653   18.263  123.923   21.945  119.794   32.939   10.862   1.0102   10.315   1.5966 0.5464869 1.889352 
1 1 1   24   25   19 o   4.5792   1.2734   17.832   16.396   29.322   28.068   11.880   20.201   5.1632   1.9644   3.9951   1.6208 1.168035 2.546750 
1 1 1   24   25   20 o   4.3246   1.6968   17.311   21.412   0.0000   0.0000   17.311   21.412  ?   ?    4.3246   1.6968      ?      ? 
1 1 1   24   25   21 o   7.7968   1.5105   70.827   22.703   0.0000   0.0000   70.827   22.703  ?   ?    7.7968   1.5105      ?      ? 
1 1 1   24   25   22 o   7.6174   1.5042   68.444   22.103   0.0000   0.0000   68.444   22.103  ?   ?    7.6174   1.5042      ?      ? 
1 1 1   24   25   23 o   4.0495   1.1800   12.171   16.350   22.917   20.460  -6.8178   27.198   4.5041   1.6852   3.5948   1.6522 0.9092939 2.359993 
1 1 1   24   25   24 o   10.653   1.0600  133.501   22.446  127.346   29.915  141.429   33.954   10.446   1.4319   10.860   1.5633 -0.4142380 2.119972 
1 1 1   24   25   25 o   6.0620   1.8717   50.755   24.971   50.755   24.971   0.0000   0.0000   6.0620   1.8717  ?   ?       ?      ? 
1 1 1   24   26    0 f   8.6250   0.9505   80.504   15.531   98.025   21.510   61.420   22.448   9.7540   1.1026   7.4960   1.5486 2.258057 1.901008 
1 1 1   24   26    1 o   10.700   0.7289  114.990   15.427   97.995   20.174  138.927   23.942   9.7687   1.0326   11.632   1.0291 -1.863636 1.457827 
1 1 1   24   26    2 o   4.8066   1.1381   23.965   12.925   27.564   16.478   18.210   20.837   5.0585   1.5121   4.5547   1.7013 0.5037942 2.276186 
1 1 1   24   26    3 o   7.3213   0.9803   55.406   13.888   39.870   18.163   77.277   21.550   6.0251   1.5102   8.6176   1.2504 -2.592521 1.960646 
1 1 1   24   26    4 o   6.4171   1.1435   44.736   14.717   35.810   19.644   56.155   22.219   5.7034   1.6366   7.1308   1.5976 -1.427449 2.287096 
1 1 1   24   26    5 o   11.580   0.7360  136.958   16.950  118.516   22.946  159.105   25.146   10.719   1.0703   12.440   1.0106 -1.721237 1.472075 
1 1 1   24   26    6 o   4.8745   1.1856   23.935   14.470   32.161   19.508   13.875   21.574   5.4190   1.6510   4.3300   1.7019 1.089020 2.371110 
1 1 1   24   26    7 o   3.0654   0.9418  -3.3290   11.017   5.6921   16.202 -11.0880   15.026   3.5071   1.4405   2.6237   1.2138 0.8833845 1.883656 
1 1 1   24   26    8 o   4.9912   1.0947   26.569   12.136   32.582   17.891   21.443   16.518   5.4274   1.5632   4.5550   1.5328 0.8723640 2.189302 
1 1 1   24   26    9 o   7.0847   0.9909   56.254   13.692   32.173   19.445   79.934   19.283   5.3971   1.6492   8.7724   1.0990 -3.375298 1.981864 
1 1 1   24   26   10 o   10.344   0.7716  109.552   15.744   87.104   21.043  138.097   23.729   9.1352   1.1517   11.552   1.0270 -2.416956 1.543150 
1 1 1   24   26   11 o   9.6231   0.8338   95.325   15.842   86.906   20.509  107.777   24.942   9.1260   1.1237   10.120   1.2323 -0.9943075 1.667685 
1 1 1   24   26   12 o   7.7305   1.0378   62.157   15.487   34.872   19.965  103.377   24.540   5.5655   1.6646   9.8955   1.2399 -4.330062 2.075652 
1 1 1   24   26   13 o   6.4155   1.1505   48.638   14.898   56.379   19.108   36.639   23.790   7.1498   1.3863   5.6811   1.8366 1.468720 2.301058 
1 1 1   24   26   14 o   4.1460   1.1204   11.952   13.242   2.4689   17.226   25.650   20.703   3.3850   1.4436   4.9069   1.7140 -1.521866 2.240879 
1 1 1   24   26   15 o   12.095   0.8341  159.683   18.884  170.139   23.503  140.643   31.718   12.808   0.9175   11.382   1.3933 1.426001 1.668276 
1 1 1   24   26   16 o   6.5837   1.1588   47.699   14.923   37.035   18.708   66.354   24.744   5.6467   1.5894   7.5208   1.6867 -1.874106 2.317523 
1 1 1   24   26   17 o   2.8803   0.9590 -15.1063   13.209 -16.4708   16.122 -12.3201   23.037   2.5130   1.1921   3.2475   1.5025 -0.7344940 1.917998 
1 1 1   24   26   18 o   3.6268   1.1094   4.2163   14.026   7.1111   16.677  -2.7781   25.923   3.5188   1.4550   3.7347   1.6750 -0.2159255 2.218717 
1 1 1   24   26   19 o   5.3763   1.3169   32.972   16.815   44.612   27.825   26.277   21.104   5.9331   1.9895   4.8195   1.7260 1.113583 2.633834 
1 1 1   24   26   20 o   4.8349   1.7208   27.150   20.944   0.0000   0.0000   27.150   20.944  ?   ?    4.8349   1.7208      ?      ? 
1 1 1   24   26   21 o   3.3348   1.4811  -0.3890   19.755   0.0000   0.0000  -0.3890   19.755  ?   ?    3.3348   1.4811      ?      ? 
1 1 1   24   26   22 o   5.7593   1.1027   42.519   16.087   5.1294   24.764   69.816   21.159   3.8269   1.6806   7.6916   1.4280 -3.864793 2.205389 
1 1 1   24   26   23 o   4.6520   1.0808   21.997   15.209 -15.0682   23.484   48.771   19.959   3.0875   1.4569   6.2164   1.5969 -3.128996 2.161625 
1 1 1   24   27    0 o   20.744   0.5790  439.691   23.966  464.097   33.478  414.034   34.325   21.353   0.7839   20.136   0.8523 1.216738 1.158017 
1 1 1   24   27    1 o   7.8235   0.9539   65.075   14.229   44.763   19.228   89.666   21.156   6.3550   1.5310   9.2920   1.1384 -2.936954 1.907844 
1 1 1   24   27    2 o   12.009   0.6797  150.292   16.082  167.365   21.872  130.202   23.726   12.796   0.8547   11.222   1.0571 1.574001 1.359393 
1 1 1   24   27    3 f   17.724   0.5838  320.401   20.518  267.416   28.335  378.806   29.749   16.162   0.8766   19.286   0.7713 -3.124441 1.167611 
1 1 1   24   27    4 o   14.692   0.6383  221.085   18.728  204.551   26.007  238.893   26.990   14.114   0.9213   15.269   0.8838 -1.154783 1.276682 
1 1 1   24   27    5 o   13.580   0.6754  188.898   18.295  172.260   24.975  208.164   26.876   12.933   0.9656   14.226   0.9446 -1.292935 1.350776 
1 1 1   24   27    6 o   8.5949   0.9204   78.152   15.689   79.674   21.025   76.240   23.565   8.7217   1.2054   8.4682   1.3914 0.2534838 1.840873 
1 1 1   24   27    7 o   9.0487   0.8595   85.965   15.262   86.107   19.805   85.758   23.946   9.1003   1.0881   8.9971   1.3308 0.1032648 1.719025 
1 1 1   24   27    8 o   7.0860   0.9566   55.485   13.085   73.359   18.484   37.528   18.527   8.3896   1.1016   5.7824   1.5642 2.607265 1.913172 
1 1 1   24   27    9 o   9.9166   0.7186  102.005   14.251  104.055   20.271  100.002   20.038   10.017   1.0119   9.8166   1.0206 0.2000456 1.437202 
1 1 1   24   27   10 o   6.8806   0.9952   52.740   13.203   47.694   19.261   57.212   18.133   6.5163   1.5078   7.2449   1.2992 -0.7286305 1.990300 
1 1 1   24   27   11 o   15.238   0.6242  238.828   18.995  227.902   26.032  251.269   27.779   14.870   0.8753   15.606   0.8900 -0.7359018 1.248314 
1 1 1   24   27   12 o   5.3955   1.1787   33.015   13.775   33.247   17.459   32.634   22.417   5.4136   1.5395   5.3775   1.7853 0.3616571E-01 2.357403 
1 1 1   24   27   13 o   8.7256   0.9262   84.864   15.170   93.049   19.784   73.187   23.632   9.4112   1.0511   8.0400   1.5254 1.371244 1.852494 
1 1 1   24   27   14 o   7.8389   0.9600   67.519   14.499   65.188   18.879   70.872   22.638   7.7870   1.2122   7.8909   1.4891 -0.1039433 1.920093 
1 1 1   24   27   15 o   6.2634   1.1956   48.427   15.072   52.236   18.379   40.604   26.341   6.7679   1.4038   5.7589   1.9356 1.008953 2.391109 
1 1 1   24   27   16 o   5.6150   1.2072   38.889   14.910   43.864   18.557   29.826   25.047   6.1161   1.5229   5.1139   1.8734 1.002193 2.414320 
1 1 1   24   27   17 o   6.4017   1.1789   50.935   14.963   54.777   18.324   43.247   25.924   6.9289   1.3708   5.8745   1.9184 1.054454 2.357857 
1 1 1   24   27   18 o   5.0387   1.2188   26.850   14.326   18.324   17.575   43.735   24.733   4.2008   1.5638   5.8766   1.8698 -1.675792 2.437534 
1 1 1   24   27   19 f   4.0220   1.1962   11.346   15.827   10.990   26.732   11.538   19.640   4.1781   1.7904   3.8659   1.5867 0.3122311 2.392328 
1 1 1   24   27   20 o   10.325   1.0840  116.246   22.386   0.0000   0.0000  116.246   22.386  ?   ?    10.325   1.0840      ?      ? 
1 1 1   24   27   21 o   11.126   1.0595  135.399   23.577   0.0000   0.0000  135.399   23.577  ?   ?    11.126   1.0595      ?      ? 
1 1 1   24   27   22 o   5.8061   1.2156   45.588   15.421   36.921   24.167   51.540   20.027   5.2281   1.8497   6.3841   1.5776 -1.156003 2.431147 
1 1 1   24   28    0 o   5.2545   1.1069   28.621   14.463   49.784   19.820   4.5176   21.152   6.6899   1.5164   3.8191   1.6129 2.870761 2.213768 
1 1 1   24   28    1 o   5.0136   1.1525   27.087   13.520   33.305   18.363   19.727   19.979   5.4698   1.5861   4.5575   1.6726 0.9123373 2.305078 
1 1 1   24   28    2 o   7.6757   0.9059   62.321   13.548   54.764   18.208   71.694   20.278   7.0924   1.3325   8.2591   1.2276 -1.166675 1.811829 
1 1 1   24   28    3 o   6.2566   1.0604   42.384   13.373   28.077   17.804   60.907   20.257   5.0624   1.5833   7.4507   1.4111 -2.388300 2.120828 
1 1 1   24   28    4 o   9.2848   0.8176   91.050   15.027   98.292   20.455   82.561   22.147   9.7256   1.0516   8.8441   1.2521 0.8815145 1.635110 
1 1 1   24   28    5 o   4.5723   1.1336   20.970   13.309   28.569   17.715   11.121   20.167   5.0880   1.5774   4.0566   1.6286 1.031373 2.267270 
1 1 1   24   28    6 o   3.5384   1.0535   3.4995   12.942   9.5906   17.174  -4.5052   19.688   3.7719   1.5069   3.3050   1.4725 0.4668849 2.106949 
1 1 1   24   28    7 o   15.054   0.6262  233.523   18.834  232.876   26.025  234.234   27.291   15.042   0.8651   15.065   0.9057 -0.2323151E-01 1.252484 
1 1 1   24   28    8 o   7.4123   1.0084   63.605   14.092   75.304   18.308   46.596   22.074   8.4790   1.0796   6.3457   1.7035 2.133334 2.016847 
1 1 1   24   28    9 o   3.7859   1.0075   9.3515   11.583  -6.0567   16.943   22.875   15.873   2.9809   1.3440   4.5909   1.5012 -1.609978 2.014946 
1 1 1   24   28   10 o   9.8273   0.7287  101.196   14.320  103.817   20.467   98.683   20.042   9.9529   1.0282   9.7016   1.0329 0.2512980 1.457429 
1 1 1   24   28   11 o   7.6913   0.8480   63.285   13.036   66.216   18.827   60.586   18.067   7.8630   1.1972   7.5195   1.2013 0.3434510 1.696022 
1 1 1   24   28   12 o   5.5046   1.1512   35.838   13.546   37.531   17.947   33.597   20.651   5.6674   1.5422   5.3419   1.7095 0.3254509 2.302352 
1 1 1   24   28   13 o   15.572   0.6236  252.522   19.394  237.051   26.650  269.939   28.276   15.064   0.8845   16.080   0.8792 -1.015153 1.247184 
1 1 1   24   28   14 o   3.6320   1.0633   7.6488   12.729   11.805   16.738   1.9485   19.602   3.7865   1.4956   3.4775   1.5118 0.3090184 2.126612 
1 1 1   24   28   15 o   4.2047   1.1264   16.845   14.379   27.542   16.666 -14.2977   28.438   4.8643   1.5335   3.5452   1.6502 1.319118 2.252745 
1 1 1   24   28   16 o   8.8239   0.9647   85.030   16.344   79.063   20.203   96.331   27.803   8.5050   1.1877   9.1428   1.5205 -0.6377535 1.929396 
1 1 1   24   28   17 o   10.782   0.8390  122.206   17.605  103.384   22.006  155.666   29.341   9.7277   1.1311   11.836   1.2395 -2.108679 1.678004 
1 1 1   24   28   18 o   4.7702   1.2557   26.609   15.457   27.179   27.104   26.334   18.816   4.8475   1.9068   4.6929   1.6343 0.1546006 2.511358 
1 1 1   24   28   19 o   11.789   0.9203  164.495   19.377  139.481   34.304  176.217   23.483   10.737   1.5975   12.840   0.9144 -2.103453 1.840644 
1 1 1   24   28   20 o   12.984   0.9419  182.108   24.460   0.0000   0.0000  182.108   24.460  ?   ?    12.984   0.9419      ?      ? 
1 1 1   24   29    0 o   4.0028   1.1306   11.176   13.634   9.8795   18.504   12.716   20.165   3.8743   1.5584   4.1313   1.6385 -0.2569447 2.261233 
1 1 1   24   29    1 o   8.0241   0.9643   69.755   15.097   62.684   20.941   77.408   21.786   7.5165   1.4455   8.5317   1.2768 -1.015202 1.928635 
1 1 1   24   29    2 o   4.9894   1.0828   24.850   12.498   12.008   16.414   42.568   19.280   3.8593   1.4936   6.1194   1.5682 -2.260086 2.165633 
1 1 1   24   29    3 o   3.8228   1.0717   9.1820   12.068   4.0007   15.484   17.201   19.263   3.3181   1.3895   4.3275   1.6320 -1.009441 2.143350 
1 1 1   24   29    4 o   12.517   0.6740  161.704   16.825  148.485   22.839  177.390   24.880   11.960   0.9548   13.074   0.9515 -1.113988 1.348001 
1 1 1   24   29    5 o   19.294   0.5760  382.950   22.223  384.283   31.145  381.567   31.720   19.334   0.8054   19.254   0.8237 0.8047104E-01 1.152068 
1 1 1   24   29    6 f   8.6016   0.8819   79.339   15.104   81.147   20.587   77.231   22.227   8.7385   1.1779   8.4648   1.3129 0.2737503 1.763880 
1 1 1   24   29    7 o   18.121   0.5885  339.285   21.320  327.022   30.032  351.744   30.271   17.783   0.8444   18.460   0.8199 -0.6773605 1.176986 
1 1 1   24   29    8 o   6.6018   1.0592   50.730   13.589   54.415   17.973   45.814   20.761   6.9710   1.3378   6.2326   1.6424 0.7384109 2.118316 
1 1 1   24   29    9 o   4.4443   1.0714   20.444   12.666   33.083   16.836   3.9629   19.225   5.3349   1.5099   3.5536   1.5205 1.781251 2.142802 
1 1 1   24   29   10 f   3.0755   0.9403  -0.4784   10.824   7.0262   15.736  -7.2174   14.912   3.4503   1.4187   2.7008   1.2346 0.7495234 1.880639 
1 1 1   24   29   11 o   5.2489   1.0078   30.253   12.154   51.870   17.724   11.067   16.698   6.7564   1.3588   3.7415   1.4887 3.014897 2.015584 
1 1 1   24   29   12 o   4.5868   1.0387   22.755   11.288   34.203   16.569   12.840   15.419   5.4015   1.4868   3.7721   1.4510 1.629366 2.077486 
1 1 1   24   29   13 f   8.6120   0.8271   80.336   14.191   71.234   19.530   90.517   20.655   8.0731   1.2096   9.1509   1.1286 -1.077827 1.654292 
1 1 1   24   29   14 o   3.3482   0.9756   2.2198   12.095   17.005   15.529 -20.5786   19.284   4.0262   1.4751   2.6702   1.2771 1.356002 1.951122 
1 1 1   24   29   15 o   3.9067   1.1612   10.569   13.999   10.371   16.277   11.130   27.436   3.6138   1.4588   4.1996   1.8071 -0.5857937 2.322447 
1 1 1   24   29   16 o   5.5378   1.2613   39.155   15.178   39.523   17.885   38.207   28.692   5.6801   1.5370   5.3956   2.0002 0.2845168 2.522518 
1 1 1   24   29   17 o   4.2133   1.1766   17.224   13.967   13.316   17.122   24.998   24.146   3.7904   1.5077   4.6362   1.8067 -0.8458157 2.353157 
1 1 1   24   29   18 o   3.2969   1.0659  -3.4014   14.206   1.5829   26.546  -5.4016   16.816   3.7290   1.6817   2.8648   1.3102 0.8642101 2.131848 
1 1 1   24   30    0 o   6.6503   1.0934   50.850   14.261   52.327   19.714   49.229   20.656   6.7794   1.4942   6.5212   1.5966 0.2581544 2.186741 
1 1 1   24   30    1 o   5.1206   1.1599   29.806   13.831   37.600   18.951   20.922   20.233   5.6926   1.5987   4.5485   1.6810 1.144068 2.319794 
1 1 1   24   30    2 o   7.3289   0.9848   59.808   13.638   60.047   17.226   59.407   22.325   7.5061   1.1475   7.1516   1.6008 0.3544946 1.969559 
1 1 1   24   30    3 o   3.6191   1.0525   6.6424   12.022   2.3878   15.331   13.435   19.373   3.1850   1.3602   4.0533   1.6065 -0.8683276 2.104929 
1 1 1   24   30    4 o   11.859   0.6607  146.967   15.625  143.120   21.195  151.546   23.126   11.706   0.9053   12.012   0.9626 -0.3063192 1.321423 
1 1 1   24   30    5 o   6.5953   1.0284   52.389   13.625   67.930   18.119   32.169   20.668   7.9584   1.1383   5.2322   1.7131 2.726217 2.056858 
1 1 1   24   30    6 o   10.967   0.7484  130.641   15.981  155.214   21.945  102.895   23.318   12.180   0.9009   9.7543   1.1953 2.425670 1.496741 
1 1 1   24   30    7 o   5.9974   1.0390   42.491   13.807   63.271   18.964   19.049   20.142   7.6202   1.2444   4.3747   1.6642 3.245532 2.077959 
1 1 1   24   30    8 o   5.5464   1.1341   36.313   13.157   34.740   17.193   38.536   20.436   5.4363   1.5214   5.6565   1.6824 -0.2202582 2.268252 
1 1 1   24   30    9 o   3.9827   1.0904   14.666   12.361   17.650   15.658   9.7306   20.140   4.1088   1.4849   3.8567   1.5972 0.2520611 2.180812 
1 1 1   24   30   10 o   4.8673   1.1356   27.873   12.908   30.738   17.416   24.381   19.228   5.0909   1.5616   4.6437   1.6492 0.4472055 2.271237 
1 1 1   24   30   11 o   3.3293   0.9673   6.7502   10.446   2.5088   15.560   10.229   14.093   3.1611   1.3606   3.4974   1.3752 -0.3362803 1.934539 
1 1 1   24   30   12 o   9.3097   0.7207   92.705   13.372  104.114   19.689   82.937   18.218   9.8510   0.9994   8.7683   1.0389 1.082719 1.441500 
1 1 1   24   30   13 o   5.1806   0.8802   26.541   11.489   59.999   17.190  -0.4733   15.446   7.3732   1.1657   2.9880   1.3192 4.385179 1.760398 
1 1 1   24   30   14 o   5.3433   0.9746   36.799   13.974   59.289   17.226  -6.4723   23.894   7.3051   1.1791   3.3815   1.5521 3.923582 1.949115 
1 1 1   24   30   15 o   6.5412   1.2088   47.887   15.348   32.882   18.307   83.381   28.156   5.1021   1.6071   7.9802   1.8062 -2.878068 2.417650 
1 1 1   24   30   16 o   3.3796   1.0772   0.3570   13.897  -0.1904   16.304   1.8120   26.578   3.0275   1.3450   3.7317   1.6829 -0.7042012 2.154302 
1 1 1   24   31    0 o   7.9040   0.9448   69.557   14.612   68.992   20.134   70.185   21.237   7.9463   1.2669   7.8617   1.4021 0.8459902E-01 1.889691 
1 1 1   24   31    1 o   8.4762   0.8901   78.727   14.999   81.775   20.445   75.175   22.071   8.7005   1.1749   8.2519   1.3373 0.4486017 1.780113 
1 1 1   24   31    2 o   3.6048   1.0478   4.5149   11.875  -2.9498   14.650   18.811   20.275   2.8492   1.2698   4.3605   1.6670 -1.511297 2.095576 
1 1 1   24   31    3 o   3.9968   1.0463   8.0306   12.051  -6.3559   15.175   32.599   19.831   2.7555   1.2541   5.2381   1.6751 -2.482608 2.092523 
1 1 1   24   31    4 o   2.7414   0.8916  -8.3125   11.184  -4.2180   14.367 -14.6098   17.817   2.7611   1.2420   2.7217   1.2796 0.3946996E-01 1.783176 
1 1 1   24   31    5 o   5.1481   1.1370   31.114   13.142   24.702   18.154   38.175   19.051   4.6586   1.6062   5.6375   1.6098 -0.9788532 2.274082 
1 1 1   24   31    6 o   8.4714   0.9306   81.558   14.652   53.078   20.295  112.558   21.174   6.6803   1.5491   10.263   1.0316 -3.582287 1.861209 
1 1 1   24   31    7 o   9.5828   0.7993  101.433   14.787  129.297   20.882   73.411   20.941   11.042   0.9456   8.1237   1.2889 2.918151 1.598544 
1 1 1   24   31    8 o   4.2440   1.1133   18.820   12.476   15.187   16.396   23.815   19.226   3.9254   1.4995   4.5626   1.6459 -0.6371949 2.226564 
1 1 1   24   31    9 o   6.1937   1.0585   45.678   13.156   33.949   17.874   59.544   19.434   5.2666   1.5750   7.1208   1.4145 -1.854217 2.116917 
1 1 1   24   31   10 o   6.7233   1.0133   54.428   13.435   65.159   18.275   41.808   19.819   7.6646   1.1922   5.7820   1.6388 1.882612 2.026551 
1 1 1   24   31   11 o   5.0828   1.0609   30.173   12.719   13.095   17.629   48.714   18.369   3.8146   1.5258   6.3511   1.4745 -2.536457 2.121796 
1 1 1   24   31   12 o   2.5643   0.8360  -6.9710   9.8850  -7.2395   14.927  -6.7613   13.192   2.6409   1.2175   2.4877   1.1460 0.1531556 1.672031 
1 1 1   24   31   13 o   3.3177   0.9787   5.5334   10.957   14.191   16.567  -1.1964   14.607   3.7881   1.4906   2.8474   1.2685 0.9406919 1.957304 
1 1 1   24   32    0 o   9.7304   0.7750  102.550   15.029   93.388   21.270  111.684   21.238   9.2597   1.1485   10.201   1.0410 -0.9413738 1.550066 
1 1 1   24   32    1 o   4.2562   1.0757   17.104   13.093   33.076   17.977  -0.9410   19.108   5.2308   1.5829   3.2816   1.4571 1.949201 2.151459 
1 1 1   24   32    2 o   5.2115   1.1451   33.285   13.205   35.361   17.362   30.437   20.338   5.4126   1.5338   5.0104   1.7008 0.4021916 2.290210 
1 1 1   24   32    3 o   9.6017   0.7678   97.336   14.539   81.331   18.862  120.771   22.824   8.6529   1.0899   10.551   1.0816 -1.897675 1.535529 
1 1 1   24   32    4 o   11.375   0.7008  139.620   15.718  144.454   20.842  133.245   23.933   11.678   0.8924   11.072   1.0808 0.6058950 1.401605 
1 1 1   24   32    5 o   12.250   0.6670  160.225   16.338  162.624   23.002  157.782   23.211   12.352   0.9311   12.147   0.9554 0.2050896 1.334067 
1 1 1   24   32    6 o   7.5360   0.9567   66.256   13.901   76.586   19.280   55.072   20.061   8.3299   1.1573   6.7421   1.5236 1.587767 1.913314 
1 1 1   24   32    7 o   10.638   0.7272  122.769   15.434  112.578   21.668  133.263   21.988   10.158   1.0665   11.118   0.9889 -0.9591084 1.454415 
1 1 1   24   32    8 o   5.9023   1.0742   42.296   13.044   30.240   17.633   56.866   19.385   4.9352   1.5797   6.8694   1.4562 -1.934241 2.148461 
1 1 1   24   32    9 o   3.1622   0.9710   2.1865   11.362  -1.8313   15.109   7.4168   17.239   2.8682   1.2831   3.4562   1.4577 -0.5880868 1.941919 
1 1 1   24   32   10 o   8.2591   0.8168   75.892   13.404   65.232   18.161   88.649   19.866   7.5951   1.1956   8.9230   1.1132 -1.327844 1.633573 
1 1 1   24   33    0 o   4.0049   1.1162   15.362   13.187   19.802   19.355   11.515   18.016   4.2653   1.6293   3.7445   1.5263 0.5208435 2.232471 
1 1 1   24   33    1 o   8.9106   0.8239   88.781   14.428  106.241   20.444   71.458   20.364   9.8846   1.0342   7.9366   1.2829 1.948029 1.647817 
1 1 1   24   33    2 o   4.4265   1.1065   21.554   13.253   35.114   18.538   7.3790   18.953   5.2800   1.6096   3.5730   1.5187 1.707006 2.213002 
1 1 1   24   33    3 o   3.6252   0.9748   10.290   11.500   23.482   14.422 -12.7361   19.055   4.4295   1.4298   2.8209   1.3253 1.608573 1.949507 
1 1 1   24   33    4 o   6.3467   1.0279   50.848   13.019   59.535   16.856   38.004   20.496   7.2960   1.1552   5.3975   1.7005 1.898518 2.055765 
1 1 1   24   33    5 o   5.1991   1.1525   33.932   13.384   26.966   17.817   42.954   20.277   4.6543   1.5918   5.7439   1.6670 -1.089647 2.304945 
1 1 1   24   33    6 o   10.073   0.7377  111.845   14.821  106.428   21.347  116.887   20.594   9.7952   1.0897   10.350   0.9948 -0.5552311 1.475470 
1 1 1   25    0    0 o   11.280   0.9510  132.851   20.595  127.744   27.948  138.919   30.466   11.045   1.3142   11.514   1.3748 -0.000000 0.000000 
1 1 1   25    0    1 o   21.308   0.7620  460.032   32.174  470.145   44.058  448.477   47.094   21.572   1.0265   21.043   1.1264 -0.000000 0.000000 
1 1 1   25    0    2 o   9.7106   1.1764  102.563   19.722   72.828   26.532  139.277   29.481   7.8717   1.9469   11.550   1.3210 -0.000000 0.000000 
1 1 1   25    0    3 o   2.5487   1.1894  -7.8672   15.588 -17.8389   20.634   5.3871   23.789   2.0618   1.4311   3.0355   1.9001 -0.000000 0.000000 
1 1 1   25    0    4 o   5.1889   1.6186   38.873   17.575   35.438   23.589   43.159   26.349   4.9106   2.2259   5.4671   2.3504 -0.000000 0.000000 
1 1 1   25    0    5 o   13.416   0.8989  186.547   23.463  195.074   31.998  176.631   34.506   13.787   1.1804   13.046   1.3561 -0.000000 0.000000 
1 1 1   25    0    6 o   20.364   0.7897  420.736   31.877  430.105   44.030  410.415   46.211   20.615   1.0746   20.114   1.1575 -0.000000 0.000000 
1 1 1   25    0    7 o   24.064   0.7836  586.071   37.466  599.050   51.841  571.879   54.209   24.354   1.0690   23.774   1.1462 -0.000000 0.000000 
1 1 1   25    0    8 o   7.0587   1.5433   62.873   19.034   61.977   25.909   63.924   28.056   7.0453   2.1106   7.0722   2.2523 -0.000000 0.000000 
1 1 1   25    0    9 o   25.572   0.7846  660.657   39.922  653.499   55.182  668.519   57.829   25.431   1.0895   25.714   1.1294 -0.000000 0.000000 
1 1 1   25    0   10 o   13.380   0.8841  184.796   23.177  185.538   32.425  184.021   33.141   13.414   1.2326   13.346   1.2679 -0.000000 0.000000 
1 1 1   25    0   11 o   20.700   0.7901  433.950   32.454  427.905   44.682  440.700   47.216   20.552   1.0941   20.848   1.1402 -0.000000 0.000000 
1 1 1   25    0   12 o   11.483   1.0319  138.503   22.011  109.412   29.915  172.842   32.501   10.049   1.6130   12.916   1.2875 -0.000000 0.000000 
1 1 1   25    0   13 f   12.368   0.9684  160.612   23.017  168.826   31.417  151.097   33.816   12.764   1.2588   11.972   1.4720 -0.000000 0.000000 
1 1 1   25    0   14 o   7.4512   1.5141   69.045   19.581   73.318   26.743   64.108   28.748   7.8735   1.9628   7.0289   2.3060 -0.000000 0.000000 
1 1 1   25    0   15 o   17.247   0.8510  305.259   28.852  319.339   39.400  288.979   42.367   17.707   1.1229   16.786   1.2791 -0.000000 0.000000 
1 1 1   25    0   16 o   34.244   0.8410  1185.10   57.415  1163.09   79.675  1208.88   82.810   33.916   1.1778   34.572   1.2009 -0.000000 0.000000 
1 1 1   25    0   17 o   11.280   1.0568  135.094   22.661  132.210   31.421  138.220   32.713   11.154   1.4815   11.405   1.5075 -0.000000 0.000000 
1 1 1   25    0   18 o   15.534   1.2172  247.704   37.282  247.704   37.282   0.0000   0.0000   15.534   1.2172   15.534   1.2172 -0.000000 0.000000 
1 1 1   25    0   19 o   2.1445   1.4990 -23.1476   23.737 -23.1476   23.737   0.0000   0.0000   2.1445   1.4990   2.1445   1.4990 -0.000000 0.000000 
1 1 1   25    0   20 o   27.070   1.1375  742.414   61.337  742.414   61.337   0.0000   0.0000   27.070   1.1375   27.070   1.1375 -0.000000 0.000000 
1 1 1   25    0   21 o   4.5720   2.3343   31.789   26.922   31.789   26.922   0.0000   0.0000   4.5720   2.3343   4.5720   2.3343 -0.000000 0.000000 
1 1 1   25    0   22 o   8.2905   2.0562   81.665   29.507   81.665   29.507   0.0000   0.0000   8.2905   2.0562   8.2905   2.0562 -0.000000 0.000000 
1 1 1   25    0   23 o   11.030   1.6329  131.561   33.701   0.0000   0.0000  131.561   33.701   11.030   1.6329   11.030   1.6329 -0.000000 0.000000 
1 1 1   25    0   24 o   16.337   1.3110  275.579   42.203   0.0000   0.0000  275.579   42.203   16.337   1.3110   16.337   1.3110 -0.000000 0.000000 
1 1 1   25    0   25 o   18.093   1.2214  335.953   43.735   0.0000   0.0000  335.953   43.735   18.093   1.2214   18.093   1.2214 -0.000000 0.000000 
1 1 1   25    0   26 o   3.8318   2.2156   19.775   27.542   0.0000   0.0000   19.775   27.542   3.8318   2.2156   3.8318   2.2156 -0.000000 0.000000 
1 1 1   25    0   27 o   4.0584   1.5962   24.056   19.285   19.548   26.847   28.863   27.721   3.7838   2.1876   4.3330   2.3250 -0.000000 0.000000 
1 1 1   25    0   28 o   17.814   0.8589  327.371   30.269  318.931   42.488  336.069   43.133   17.575   1.2224   18.054   1.2069 -0.000000 0.000000 
1 1 1   25    0   29 o   9.1574   1.3490   97.338   21.755  100.584   30.457   93.958   31.084   9.3867   1.8187   8.9280   1.9929 -0.000000 0.000000 
1 1 1   25    0   30 o   20.379   0.8410  427.898   33.934  391.716   47.035  467.176   49.006   19.457   1.2197   21.301   1.1581 -0.000000 0.000000 
1 1 1   25    0   31 o   15.593   0.8965  254.371   27.485  236.929   38.501  272.498   39.250   15.018   1.3044   16.169   1.2302 -0.000000 0.000000 
1 1 1   25    0   32 o   2.6712   1.2318  -8.2598   17.110 -29.2250   23.939   13.637   24.465   2.0023   1.4204   3.3400   2.0129 -0.000000 0.000000 
1 1 1   25    0   33 o   3.0439   1.3350   5.3581   17.145   19.570   24.181  -9.0088   24.312   3.6208   2.0837   2.4671   1.6694 -0.000000 0.000000 
1 1 1   25    0   34 o   2.7080   1.2120  -9.3492   16.449   21.060   22.979 -41.3099   23.558   3.6429   2.0577   1.7731   1.2813 -0.000000 0.000000 
1 1 1   25    0   35 o   4.1548   1.5128   27.102   17.574   12.211   24.711   42.342   24.999   3.2056   1.9751   5.1040   2.2921 -0.000000 0.000000 
1 1 1   25    0   36 o   6.7429   1.6144   69.269   20.757   82.393   27.335   51.393   31.901   8.1003   1.9455   5.3854   2.5768 -0.000000 0.000000 
1 1 1   25    0   37 o   4.2378   1.5058   30.626   19.205   47.144   24.194   2.4912   31.575   5.4330   2.2440   3.0425   2.0086 -0.000000 0.000000 
1 1 1   25    0   38 o   6.2342   1.7315   60.503   20.803   46.500   26.545   82.791   33.489   5.1399   2.3597   7.3286   2.5347 -0.000000 0.000000 
1 1 1   25    1    0 o   24.977   0.5318  626.212   26.567  628.268   37.484  624.137   37.659   25.018   0.7491   24.935   0.7551 0.8312798E-01 1.063679 
1 1 1   25    1    1 o   20.931   0.5351  439.897   22.395  430.521   31.744  449.188   31.599   20.708   0.7665   21.154   0.7469 -0.4462872 1.070176 
1 1 1   25    1    2 o   38.625   0.5991  1499.08   46.283  1491.43   65.307  1506.79   65.602   38.526   0.8476   38.724   0.8470 -0.1979942 1.198277 
1 1 1   25    1    3 o   7.4046   0.8945   56.550   12.862   48.927   18.189   64.175   18.192   6.8327   1.3785   7.9765   1.1403 -1.143785 1.789059 
1 1 1   25    1    4 o   14.502   0.5781  211.256   16.761  217.154   23.716  205.369   23.693   14.705   0.8064   14.299   0.8285 0.4062614 1.156155 
1 1 1   25    1    5 o   28.423   0.5527  811.092   31.414  794.924   44.263  827.499   44.590   28.137   0.7866   28.709   0.7766 -0.5722065 1.105345 
1 1 1   25    1    6 o   10.651   0.6849  114.070   14.565  105.298   20.285  123.407   20.927   10.227   0.9917   11.075   0.9448 -0.8479471 1.369773 
1 1 1   25    1    7 o   10.966   0.6781  121.695   14.788  108.680   21.155  134.133   20.680   10.385   1.0186   11.547   0.8955 -1.162259 1.356231 
1 1 1   25    1    8 o   14.479   0.5946  210.689   17.210  203.192   24.031  218.583   24.660   14.214   0.8453   14.743   0.8363 -0.5293922 1.189108 
1 1 1   25    1    9 o   11.592   0.6662  135.399   15.442  136.473   21.703  134.297   21.977   11.640   0.9323   11.545   0.9518 0.9495354E-01 1.332326 
1 1 1   25    1   10 o   11.914   0.6574  143.000   15.659  147.493   22.114  138.482   22.176   12.103   0.9136   11.725   0.9457 0.3784075 1.314882 
1 1 1   25    1   11 o   11.940   0.6603  143.864   15.684  126.108   22.050  162.046   22.313   11.188   0.9854   12.692   0.8790 -1.503991 1.320534 
1 1 1   25    1   12 o   19.853   0.5559  396.194   22.074  395.983   31.188  396.406   31.248   19.848   0.7857   19.858   0.7868 -0.1044273E-01 1.111871 
1 1 1   25    1   13 o   18.370   0.5649  339.667   20.745  351.020   29.299  328.253   29.378   18.680   0.7842   18.060   0.8134 0.6200142 1.129876 
1 1 1   25    1   14 o   19.369   0.5635  378.053   21.777  409.904   30.885  346.560   30.711   20.186   0.7650   18.552   0.8277 1.634478 1.127092 
1 1 1   25    1   15 f   3.6762   1.0076   2.5680   12.066   20.388   17.063 -15.2595   17.066   4.6063   1.5578   2.7462   1.2783 1.860062 2.015178 
1 1 1   25    1   16 o   13.220   0.6469  176.306   17.091  185.903   24.415  167.083   23.934   13.575   0.8992   12.866   0.9301 0.7093830 1.293753 
1 1 1   25    1   17 o   17.530   0.5833  310.054   20.353  348.706   29.061  272.846   28.514   18.611   0.7808   16.450   0.8667 2.161184 1.166502 
1 1 1   25    1   18 o   15.344   0.8397  239.019   25.746  243.345   37.300  235.083   35.582   15.472   1.2054   15.215   1.1693 0.2576609 1.679366 
1 1 1   25    1   19 o   4.3187   1.2359   3.9553   17.750 -14.4688   25.166   22.191   25.037   3.5459   1.6143   5.0915   1.8719 -1.545697 2.471824 
1 1 1   25    1   20 o   24.068   0.7990  588.356   38.457  596.694   54.441  580.053   54.330   24.240   1.1229   23.895   1.1368 0.3449383 1.597940 
1 1 1   25    1   21 o   16.285   0.8602  271.603   27.768  314.480   39.453  229.512   39.090   17.588   1.1216   14.982   1.3046 2.605886 1.720424 
1 1 1   25    1   22 f   7.7871   1.2864   65.523   19.652   61.511   26.945   70.083   28.725   7.5326   1.8109   8.0416   1.8275 -0.5089822 2.572748 
1 1 1   25    1   23 o   2.9940   1.0159 -35.5721   17.662 -45.2119   24.773 -25.6059   25.188   2.7661   1.3519   3.2219   1.5168 -0.4558771 2.031864 
1 1 1   25    1   24 o   4.8159   1.3500   14.820   19.417   10.751   27.498   18.867   27.422   4.6305   1.8863   5.0013   1.9319 -0.3707151 2.700057 
1 1 1   25    1   25 o   5.8746   1.4427   34.465   20.810   38.562   28.733   29.944   30.180   6.0863   2.0213   5.6629   2.0592 0.4233713 2.885447 
1 1 1   25    1   26 o   6.5801   1.3212   44.739   20.574   12.616   29.059   77.024   29.133   4.7776   1.9419   8.3825   1.7920 -3.604880 2.642371 
1 1 1   25    1   27 o   10.111   0.7796  105.025   15.764  105.409   22.342  104.645   22.246   10.129   1.1028   10.093   1.1021 0.3656673E-01 1.559108 
1 1 1   25    1   28 o   7.6974   0.9680   63.049   14.532   69.239   20.556   56.865   20.547   8.1614   1.2593   7.2335   1.4704 0.9278636 1.935954 
1 1 1   25    1   29 o   5.4080   1.1546   31.915   13.561   29.457   19.208   34.357   19.148   5.2278   1.6461   5.5881   1.6194 -0.3602986 2.309146 
1 1 1   25    1   30 o   5.0899   1.1540   27.855   13.436   32.911   18.920   22.710   19.084   5.4525   1.6181   4.7273   1.6459 0.7252097 2.308055 
1 1 1   25    1   31 o   4.7811   1.1273   22.306   13.642   36.803   19.287   7.7913   19.298   5.7248   1.6146   3.8373   1.5736 1.887559 2.254598 
1 1 1   25    1   32 o   5.3869   1.0984   32.087   13.131   19.064   18.497   45.317   18.643   4.4229   1.6115   6.3508   1.4929 -1.927881 2.196776 
1 1 1   25    1   33 o   8.4470   0.8574   75.988   14.473   71.845   20.239   80.323   20.703   8.2023   1.2337   8.6916   1.1910 -0.4892931 1.714813 
1 1 1   25    1   34 o   2.6163   0.8669 -16.7913   11.678 -28.4548   16.152  -4.0166   16.903   2.2100   1.0826   3.0225   1.3543 -0.8124909 1.733790 
1 1 1   25    1   35 o   4.9928   1.1304   29.154   12.766   28.737   18.280   29.550   17.837   4.9625   1.6105   5.0231   1.5868 -0.6057692E-01 2.260848 
1 1 1   25    1   36 o   4.2968   1.0857   17.716   12.702   4.5397   17.374   32.845   18.617   3.3930   1.4484   5.2006   1.6178 -1.807594 2.171491 
1 1 1   25    1   37 o   3.7064   1.0920   9.3268   13.509   5.2708   19.030   13.447   19.179   3.5021   1.5060   3.9108   1.5818 -0.4087565 2.184057 
1 1 1   25    1   38 o   4.0553   1.1164   17.467   13.157   21.611   18.299   13.032   18.932   4.2935   1.5962   3.8171   1.5612 0.4763787 2.232777 
1 1 1   25    2    0 o   12.667   0.6037  161.302   15.272  150.439   21.482  172.402   21.716   12.234   0.8780   13.100   0.8288 -0.8663111 1.207419 
1 1 1   25    2    1 o   12.890   0.6074  166.786   15.648  158.803   21.749  175.352   22.530   12.570   0.8651   13.210   0.8528 -0.6396990 1.214764 
1 1 1   25    2    2 o   16.368   0.5594  269.411   18.261  244.964   25.727  294.235   25.924   15.616   0.8237   17.120   0.7571 -1.504577 1.118832 
1 1 1   25    2    3 o   23.326   0.5352  546.176   24.966  547.527   35.198  544.808   35.417   23.356   0.7535   23.297   0.7601 0.5883026E-01 1.070325 
1 1 1   25    2    4 o   15.719   0.5725  248.201   17.991  256.496   25.483  239.957   25.403   15.982   0.7972   15.456   0.8218 0.5258598 1.144948 
1 1 1   25    2    5 o   21.388   0.5455  459.441   23.323  442.949   33.025  475.850   32.942   21.003   0.7862   21.772   0.7565 -0.7693806 1.091057 
1 1 1   25    2    6 o   10.419   0.7001  109.378   14.575  103.662   20.593  115.115   20.631   10.145   1.0150   10.694   0.9646 -0.5494862 1.400236 
1 1 1   25    2    7 o   16.789   0.5722  283.280   19.212  280.436   27.125  286.144   27.215   16.705   0.8119   16.874   0.8064 -0.1697063 1.144324 
1 1 1   25    2    8 o   16.436   0.5764  271.660   18.927  256.358   26.647  287.241   26.889   15.966   0.8345   16.905   0.7953 -0.9387236 1.152762 
1 1 1   25    2    9 o   16.567   0.5715  275.827   18.904  254.461   26.378  298.387   27.105   15.906   0.8292   17.229   0.7866 -1.323213 1.142940 
1 1 1   25    2   10 o   14.884   0.5944  222.805   17.690  217.428   24.931  228.257   25.106   14.703   0.8478   15.066   0.8332 -0.3631687 1.188724 
1 1 1   25    2   11 o   20.955   0.5497  441.184   23.029  458.987   32.735  423.740   32.404   21.375   0.7657   20.535   0.7890 0.8400021 1.099461 
1 1 1   25    2   12 o   17.819   0.5684  319.299   20.258  316.239   28.581  322.387   28.717   17.733   0.8059   17.906   0.8019 -0.1720524 1.136854 
1 1 1   25    2   13 o   10.013   0.7253  101.504   14.393   84.586   20.043  119.516   20.681   9.1429   1.0961   10.884   0.9501 -1.740911 1.450531 
1 1 1   25    2   14 o   21.588   0.5561  469.462   23.965  504.226   33.964  434.991   33.821   22.390   0.7585   20.787   0.8135 1.602964 1.112249 
1 1 1   25    2   15 o   15.213   0.6089  233.283   18.464  258.887   26.441  208.914   25.795   16.033   0.8246   14.393   0.8961 1.639522 1.217753 
1 1 1   25    2   16 o   3.7924   1.0666   7.3201   12.304   12.906   17.400   1.7345   17.399   4.1098   1.5508   3.4750   1.4649 0.6348164 2.133290 
1 1 1   25    2   17 o   4.4745   1.0920   16.584   12.749   3.6670   18.009   29.563   18.052   3.6269   1.5069   5.3221   1.5808 -1.695215 2.183946 
1 1 1   25    2   18 o   28.949   0.8033  850.331   46.509  860.602   65.907  840.144   65.640   29.125   1.1315   28.773   1.1407 0.3516197 1.606651 
1 1 1   25    2   19 o   5.5812   1.3431   30.392   17.908   28.953   24.525   32.035   26.210   5.4606   1.8676   5.7019   1.9308 -0.2413201 2.686208 
1 1 1   25    2   20 o   6.6600   1.3232   46.639   19.567   69.060   27.606   24.001   27.739   8.0101   1.7703   5.3099   1.9670 2.700227 2.646343 
1 1 1   25    2   21 o   10.993   1.0857  127.774   22.611  162.052   32.203   94.438   31.757   12.594   1.2785   9.3925   1.7551 3.201839 2.171354 
1 1 1   25    2   22 o   14.100   1.2795  203.292   36.081   0.0000   0.0000  203.292   36.081  ?   ?    14.100   1.2795      ?      ? 
1 1 1   25    2   23 o   5.2460   1.3880   22.815   19.775   16.456   27.736   29.389   28.203   4.9084   1.9295   5.5837   1.9958 -0.6752882 2.776013 
1 1 1   25    2   24 o   6.4954   1.4262   45.208   20.501   48.322   29.002   42.098   28.983   6.6797   2.0082   6.3111   2.0258 0.3685908 2.852437 
1 1 1   25    2   25 o   4.0954   1.2388  -2.4988   18.772   13.021   26.556 -17.9970   26.538   4.6623   1.8699   3.5285   1.6255 1.133811 2.477641 
1 1 1   25    2   26 o   10.683   0.9116  111.097   18.611   96.692   22.642  141.098   32.677   9.7067   1.1663   11.660   1.4013 -1.952964 1.823144 
1 1 1   25    2   27 o   11.226   0.7660  131.834   16.725   98.274   23.819  164.476   23.491   9.7493   1.2216   12.702   0.9247 -2.952620 1.532096 
1 1 1   25    2   28 f   10.534   0.7891  116.597   16.035   81.861   22.560  152.064   22.796   8.8696   1.2718   12.199   0.9344 -3.329008 1.578137 
1 1 1   25    2   29 o   8.1075   0.9002   68.713   14.593   70.006   20.560   67.401   20.715   8.1892   1.2553   8.0258   1.2905 0.1634359 1.800363 
1 1 1   25    2   30 o   9.8725   0.7938  101.548   15.640   95.664   22.350  107.194   21.893   9.5765   1.1669   10.169   1.0765 -0.5920458 1.587650 
1 1 1   25    2   31 o   6.9931   1.0493   54.193   14.224   49.945   19.817   58.707   20.428   6.6908   1.5160   7.2954   1.4511 -0.6045151 2.098580 
1 1 1   25    2   32 o   3.1883   0.9810  -5.4641   12.525   9.1182   17.640 -20.2926   17.788   3.7714   1.5200   2.6052   1.2405 1.166248 1.961950 
1 1 1   25    2   33 o   5.3116   1.1215   32.174   12.906   36.492   18.191   27.797   18.314   5.6401   1.5601   4.9832   1.6114 0.6568842 2.242909 
1 1 1   25    2   34 o   5.8067   1.0680   39.547   12.980   52.500   18.299   26.430   18.414   6.7917   1.3939   4.8217   1.6184 1.969967 2.135925 
1 1 1   25    2   35 o   5.3602   1.0762   33.064   12.907   18.022   17.965   49.113   18.556   4.2203   1.5791   6.5000   1.4627 -2.279705 2.152446 
1 1 1   25    2   36 o   3.0671   0.9667  -3.7013   12.188 -11.0509   16.718   4.6365   17.806   2.7091   1.2624   3.4250   1.4643 -0.7159450 1.933402 
1 1 1   25    2   37 o   3.9633   1.0953   14.567   12.899   22.188   18.299   7.0395   18.187   4.3965   1.6027   3.5301   1.4935 0.8663943 2.190696 
1 1 1   25    2   38 o   7.6820   0.9599   69.596   14.422   72.616   20.300   66.519   20.493   7.9476   1.2771   7.4164   1.4335 0.5311956 1.919845 
1 1 1   25    3    0 o   15.198   0.5603  232.131   17.018  239.728   23.874  224.284   24.263   15.452   0.7725   14.943   0.8119 0.5091400 1.120681 
1 1 1   25    3    1 o   4.9403   1.0108   24.041   11.602   39.092   16.240   8.3518   16.581   6.0965   1.3658   3.7842   1.4905 2.312305 2.021649 
1 1 1   25    3    2 o   6.8105   0.9375   48.502   12.420   61.363   17.575   35.673   17.553   7.8007   1.1265   5.8204   1.4988 1.980228 1.874959 
1 1 1   25    3    3 o   10.448   0.6725  110.267   13.990  119.686   19.536  100.352   20.044   10.911   0.8952   9.9846   1.0038 0.9268074 1.344964 
1 1 1   25    3    4 f   17.860   0.5550  320.710   19.779  346.833   28.030  294.805   27.913   18.589   0.7540   17.132   0.8146 1.456213 1.109993 
1 1 1   25    3    5 o   36.574   0.5938  1344.26   43.425  1316.96   61.450  1371.48   61.374   36.201   0.8487   36.947   0.8306 -0.7456512 1.187515 
1 1 1   25    3    6 o   23.535   0.5438  556.539   25.584  538.811   36.305  574.026   36.057   23.161   0.7838   23.910   0.7540 -0.7488232 1.087594 
1 1 1   25    3    7 o   33.305   0.5783  1115.39   38.506  1151.76   54.394  1078.85   54.518   33.853   0.8034   32.758   0.8321 1.094944 1.156669 
1 1 1   25    3    8 o   31.223   0.5685  980.060   35.500  979.738   50.061  980.386   50.351   31.218   0.8018   31.227   0.8062 -0.9418488E-02 1.137030 
1 1 1   25    3    9 o   5.1200   1.0814   26.909   12.164   19.698   17.421   33.769   16.992   4.5836   1.5738   5.6565   1.4836 -1.072915 2.162872 
1 1 1   25    3   10 o   27.282   0.5534  748.063   30.187  757.089   42.420  738.803   42.967   27.451   0.7727   27.114   0.7924 0.3368301 1.106712 
1 1 1   25    3   11 o   28.798   0.5603  833.416   32.264  809.944   45.475  857.207   45.784   28.388   0.8010   29.208   0.7838 -0.8196297 1.120636 
1 1 1   25    3   12 o   3.8949   1.0178   6.7627   11.970 -10.3674   16.880   24.092   16.977   2.9015   1.3214   4.8884   1.5485 -1.986911 2.035627 
1 1 1   25    3   13 o   15.177   0.5951  232.026   18.061  227.651   25.582  236.374   25.503   15.034   0.8508   15.321   0.8323 -0.2877102 1.190208 
1 1 1   25    3   14 o   11.146   0.6916  125.785   15.334  141.468   21.780  110.371   21.593   11.843   0.9195   10.449   1.0332 1.394065 1.383164 
1 1 1   25    3   15 o   13.476   0.6298  183.143   16.965  190.274   24.079  176.113   23.907   13.738   0.8763   13.214   0.9047 0.5246325 1.259514 
1 1 1   25    3   16 o   12.632   0.6452  161.050   16.293  162.820   22.815  159.208   23.277   12.704   0.8979   12.559   0.9267 0.1452646 1.290374 
1 1 1   25    3   17 f   16.147   0.5979  263.074   19.274  281.427   27.293  244.815   27.223   16.714   0.8165   15.580   0.8736 1.133349 1.195780 
1 1 1   25    3   18 o   11.544   0.8132  132.154   17.921  125.286   22.004  145.685   30.885   11.131   0.9884   11.956   1.2915 -0.8253670 1.626369 
1 1 1   25    3   19 f   3.5538   1.1322 -11.0401   16.970 -12.0755   24.142 -10.0288   23.859   3.5323   1.5974   3.5753   1.6049 -0.4299664E-01 2.264399 
1 1 1   25    3   20 o   17.099   0.8363  297.806   28.562  281.410   40.464  314.088   40.323   16.620   1.2173   17.577   1.1470 -0.9566250 1.672580 
1 1 1   25    3   21 o   18.497   0.8150  347.862   30.042  389.092   43.257  309.445   41.756   19.567   1.1053   17.426   1.1981 2.141567 1.630091 
1 1 1   25    3   22 o   5.1045   1.9091   21.710   26.253   0.0000   0.0000   21.710   26.253  ?   ?    5.1045   1.9091      ?      ? 
1 1 1   25    3   23 o   6.3040   1.4569   41.493   21.099   40.807   28.779   42.290   31.024   6.2392   2.0203   6.3687   2.0996 -0.1295066 2.913732 
1 1 1   25    3   24 o   4.4876   1.3058   8.2337   19.016   13.947   26.493   2.1628   27.310   4.7118   1.8751   4.2635   1.8179 0.4482532 2.611660 
1 1 1   25    3   25 o   11.328   1.1534  137.179   25.053  163.697   35.335  110.372   35.527   12.576   1.4048   10.080   1.8296 2.496244 2.306750 
1 1 1   25    3   26 o   15.282   0.7789  236.089   22.542  229.889   27.591  248.536   39.093   15.038   0.9174   15.525   1.2590 -0.4868755 1.557801 
1 1 1   25    3   27 o   18.887   0.5927  362.555   22.387  355.009   31.631  370.129   31.689   18.688   0.8463   19.087   0.8301 -0.3997059 1.185471 
1 1 1   25    3   28 o   4.2721   1.1289   13.891   13.497   3.9614   18.780   24.499   19.410   3.6460   1.5287   4.8982   1.6615 -1.252127 2.257776 
1 1 1   25    3   29 o   3.8535   1.0925   7.9366   13.176  -0.2570   18.858   15.752   18.417   3.4440   1.4900   4.2629   1.5981 -0.8188999 2.184981 
1 1 1   25    3   30 o   6.2010   1.1015   42.928   13.897   54.451   19.802   31.746   19.507   7.0343   1.4555   5.3678   1.6538 1.666553 2.203092 
1 1 1   25    3   31 o   9.3438   0.8240   92.722   15.015  115.251   21.225   70.151   21.244   10.551   1.0058   8.1369   1.3054 2.413786 1.647988 
1 1 1   25    3   32 o   10.535   0.7555  116.298   15.826  102.149   22.315  130.618   22.450   9.8606   1.1315   11.209   1.0014 -1.348399 1.511012 
1 1 1   25    3   33 o   4.6190   0.9798   17.967   12.536   45.123   17.651  -9.6698   17.807   6.3191   1.4300   2.9189   1.3398 3.400181 1.959588 
1 1 1   25    3   34 o   4.0674   1.0893   15.734   12.184   13.902   17.023   17.658   17.447   3.9386   1.5219   4.1962   1.5589 -0.2576129 2.178649 
1 1 1   25    3   35 o   6.2764   1.0586   46.189   13.112   43.398   18.396   49.071   18.693   6.0668   1.5195   6.4861   1.4744 -0.4193840 2.117232 
1 1 1   25    3   36 o   4.7013   1.1159   24.647   13.007   13.232   17.849   37.574   18.994   3.8709   1.5395   5.5316   1.6158 -1.660658 2.231767 
1 1 1   25    3   37 o   3.3774   0.9206 -12.2947   12.521   28.854   17.383 -56.6559   18.049   4.8545   1.5700   1.9003   0.9617 2.954238 1.841105 
1 1 1   25    3   38 f   4.4932   1.1407   23.964   13.491   33.273   19.150   14.790   19.010   5.0762   1.6484   3.9103   1.5772 1.165892 2.281393 
1 1 1   25    4    0 o   24.633   0.5277  609.234   25.989  622.340   36.623  595.939   36.886   24.902   0.7354   24.365   0.7570 0.5365257 1.055332 
1 1 1   25    4    1 o   8.9207   0.7337   80.178   13.084   81.627   18.357   78.682   18.653   9.0038   1.0194   8.8376   1.0553 0.1661196 1.467301 
1 1 1   25    4    2 o   11.919   0.6275  142.793   14.957  141.129   21.077  144.480   21.229   11.849   0.8894   11.989   0.8853 -0.1401377 1.254924 
1 1 1   25    4    3 o   16.327   0.5564  267.642   18.166  266.693   25.491  268.621   25.895   16.298   0.7820   16.356   0.7916 -0.5798721E-01 1.112753 
1 1 1   25    4    4 o   21.034   0.5407  444.147   22.746  447.193   32.249  441.131   32.087   21.105   0.7640   20.962   0.7654 0.1436920 1.081433 
1 1 1   25    4    5 f   10.824   0.6802  117.953   14.719  114.127   20.835  121.765   20.795   10.647   0.9785   11.000   0.9452 -0.3529940 1.360467 
1 1 1   25    4    6 o   20.527   0.5446  423.400   22.352  431.845   31.424  414.750   31.801   20.736   0.7577   20.319   0.7826 0.4174900 1.089274 
1 1 1   25    4    7 o   26.148   0.5495  687.044   28.736  678.621   40.583  695.514   40.695   25.987   0.7808   26.310   0.7734 -0.3226662 1.099019 
1 1 1   25    4    8 o   9.6303   0.7416   93.701   14.236   84.269   19.986  103.414   20.282   9.1339   1.0941   10.127   1.0014 -0.9926939 1.483185 
1 1 1   25    4    9 o   17.990   0.5621  325.306   20.225  323.136   28.444  327.525   28.763   17.929   0.7932   18.050   0.7967 -0.1209297 1.124267 
1 1 1   25    4   10 o   22.134   0.5494  492.170   24.321  484.862   34.224  499.626   34.568   21.968   0.7789   22.300   0.7751 -0.3324852 1.098845 
1 1 1   25    4   11 o   7.4856   0.9186   58.273   13.299   67.498   18.646   48.722   18.973   8.1725   1.1407   6.7987   1.4401 1.373784 1.837186 
1 1 1   25    4   12 o   17.638   0.5685  313.000   20.050  306.020   28.297  320.037   28.412   17.439   0.8113   17.836   0.7965 -0.3969116 1.136926 
1 1 1   25    4   13 o   13.354   0.6299  179.809   16.819  182.656   23.632  176.887   23.943   13.463   0.8777   13.245   0.9038 0.2173777 1.259850 
1 1 1   25    4   14 o   9.8331   0.7560   98.212   14.800  107.434   20.747   88.658   21.117   10.311   1.0060   9.3547   1.1287 0.9567261 1.511975 
1 1 1   25    4   15 o   14.547   0.6193  214.672   17.891  188.200   25.569  240.068   25.043   13.654   0.9363   15.440   0.8110 -1.785207 1.238691 
1 1 1   25    4   16 o   13.893   0.6359  196.185   17.456  161.215   24.654  231.338   24.719   12.631   0.9759   15.155   0.8156 -2.523396 1.271861 
1 1 1   25    4   17 o   28.231   0.5673  802.777   32.023  821.155   45.347  784.495   45.228   28.555   0.7940   27.906   0.8103 0.6487446 1.134526 
1 1 1   25    4   18 o   11.130   0.8651  127.598   18.162  131.034   22.436  121.067   30.935   11.384   0.9855   10.877   1.4220 0.5064087 1.730109 
1 1 1   25    4   19 o   6.5466   1.3413   45.202   18.970   58.042   27.122   32.906   26.542   7.3319   1.8497   5.7614   1.9430 1.570494 2.682664 
1 1 1   25    4   20 o   3.7760   1.1736  -6.2088   17.343 -14.7280   24.801   1.9435   24.261   3.5003   1.5970   4.0516   1.7201 -0.5512857 2.347198 
1 1 1   25    4   21 f   5.0934   1.2901   18.546   18.453  -3.9857   26.163   40.850   26.030   3.9683   1.7354   6.2184   1.9095 -2.250018 2.580277 
1 1 1   25    4   22 o   11.221   1.0323  127.849   23.167   0.0000   0.0000  127.849   23.167  ?   ?    11.221   1.0323      ?      ? 
1 1 1   25    4   23 o   11.989   1.0141  148.321   24.307  142.882   34.104  153.936   34.654   11.762   1.4498   12.217   1.4183 -0.4548512 2.028126 
1 1 1   25    4   24 o   5.1893   1.3853   22.012   19.748   16.617   27.649   27.630   28.216   4.9006   1.9265   5.4780   1.9912 -0.5774121 2.770610 
1 1 1   25    4   25 o   13.525   0.9792  188.793   26.428  172.257   36.520  206.973   38.292   12.894   1.4162   14.155   1.3526 -1.261396 1.958312 
1 1 1   25    4   26 o   5.5131   1.2793   32.453   16.206   37.644   19.549   21.048   28.978   5.8841   1.6131   5.1421   1.9860 0.7420335 2.558588 
1 1 1   25    4   27 o   11.629   0.7083  139.137   16.382  150.897   22.745  126.462   23.613   12.159   0.9353   11.098   1.0638 1.060851 1.416503 
1 1 1   25    4   28 o   9.8753   0.7872  100.626   15.545  100.784   21.847  100.463   22.125   9.8854   1.1050   9.8651   1.1214 0.2028751E-01 1.574333 
1 1 1   25    4   29 o   5.0611   1.1640   26.959   13.659   33.240   19.600   21.029   19.045   5.4951   1.6506   4.6271   1.6415 0.8680453 2.327906 
1 1 1   25    4   30 o   4.1403   1.0076   5.7746   13.182 -24.2270   18.604   36.024   18.680   2.5974   1.2454   5.6832   1.5842 -3.085782 2.015099 
1 1 1   25    4   31 o   9.9056   0.7732  102.705   15.210  116.037   21.499   89.345   21.521   10.579   1.0161   9.2317   1.1656 1.347767 1.546303 
1 1 1   25    4   32 o   3.8177   1.0850   9.7288   12.665   9.9475   17.520   9.4893   18.331   3.8035   1.5212   3.8319   1.5476 -0.2837706E-01 2.170052 
1 1 1   25    4   33 o   8.3516   0.9157   77.955   14.179   50.298   19.886  106.561   20.223   6.6193   1.5324   10.084   1.0028 -3.464627 1.831302 
1 1 1   25    4   34 o   5.3262   1.0575   31.990   13.059   12.624   18.355   51.842   18.584   3.9298   1.5617   6.7227   1.4264 -2.792921 2.115074 
1 1 1   25    4   35 o   3.8868   1.0235   9.7807   12.090   28.085   17.453  -7.1054   16.763   4.9017   1.5718   2.8719   1.3113 2.029854 2.047020 
1 1 1   25    4   36 o   4.8021   1.1236   27.696   12.601   29.814   16.992   25.108   18.784   4.9732   1.5454   4.6311   1.6316 0.3421054 2.247270 
1 1 1   25    4   37 o   6.7726   1.0484   55.682   14.186   68.988   19.940   42.046   20.187   7.7989   1.2784   5.7462   1.6621 2.052732 2.096817 
1 1 1   25    5    0 o   15.813   0.5519  250.863   17.445  238.720   24.321  263.733   25.038   15.419   0.7887   16.208   0.7724 -0.7890234 1.103893 
1 1 1   25    5    1 o   22.351   0.5291  501.262   23.646  486.015   33.155  517.044   33.732   22.005   0.7534   22.697   0.7431 -0.6926899 1.058171 
1 1 1   25    5    2 o   14.984   0.5695  225.521   17.065  228.635   24.010  222.343   24.258   15.089   0.7956   14.879   0.8152 0.2106066 1.139088 
1 1 1   25    5    3 o   24.413   0.5357  599.000   26.119  632.853   36.821  564.713   37.057   25.111   0.7332   23.715   0.7813 1.396156 1.071425 
1 1 1   25    5    4 o   10.211   0.6925  104.986   14.141  104.119   20.126  105.831   19.872   10.169   0.9896   10.254   0.9690 -0.8466911E-01 1.385013 
1 1 1   25    5    5 o   17.550   0.5575  309.442   19.560  320.633   27.757  298.404   27.567   17.866   0.7768   17.233   0.7998 0.6327534 1.114956 
1 1 1   25    5    6 o   11.701   0.7997  133.191   17.608  124.097   21.222  153.286   31.547   11.100   0.9559   12.301   1.2822 -1.201420 1.599366 
1 1 1   25    5    7 o   9.9811   0.8963  100.270   16.642   99.102   20.086  102.828   29.723   9.9128   1.0132   10.049   1.4789 -0.1366577 1.792621 
1 1 1   25    5    8 o   5.8856   1.2234   32.693   14.536   26.012   17.453   47.823   26.264   5.0531   1.5655   6.7180   1.8804 -1.664977 2.446797 
1 1 1   25    5    9 o   9.7867   0.7368   98.410   14.119  117.525   19.578   77.693   20.382   10.806   0.9059   8.7676   1.1623 2.038218 1.473662 
1 1 1   25    5   10 o   36.142   0.5934  1313.38   42.889  1302.97   60.540  1323.88   60.770   35.997   0.8409   36.286   0.8374 -0.2884445 1.186711 
1 1 1   25    5   11 o   8.8987   0.7967   80.861   13.983   95.512   19.692   65.958   19.861   9.7294   1.0120   8.0680   1.2308 1.661403 1.593437 
1 1 1   25    5   12 f   5.3631   1.0329   29.182   12.487   47.406   17.704   11.140   17.616   6.7068   1.3662   4.0194   1.5496 2.687382 2.065856 
1 1 1   25    5   13 o   11.393   0.6747  131.072   15.361  124.379   21.690  137.805   21.756   11.099   0.9771   11.688   0.9307 -0.5889235 1.349450 
1 1 1   25    5   14 o   6.6945   0.9736   46.825   12.839   33.481   17.843   61.151   18.488   5.6264   1.5405   7.7625   1.1909 -2.136106 1.947143 
1 1 1   25    5   15 o   9.9554   0.7440  101.005   14.531   77.512   20.248  125.954   20.867   8.7406   1.1583   11.170   0.9340 -2.429528 1.487982 
1 1 1   25    5   16 o   26.405   0.5606  702.130   29.599  724.400   41.970  680.094   41.748   26.824   0.7823   25.986   0.8033 0.8379993 1.121284 
1 1 1   25    5   17 o   18.919   0.5725  360.593   21.661  362.483   30.646  358.707   30.619   18.969   0.8078   18.869   0.8113 0.9966660E-01 1.144908 
1 1 1   25    5   18 o   20.071   0.6741  397.163   25.947  374.010   31.995  441.643   44.347   19.262   0.8305   20.879   1.0620 -1.616693 1.348160 
1 1 1   25    5   19 o   11.044   0.9784  124.356   21.572  133.735   31.591  116.162   29.529   11.433   1.3816   10.654   1.3858 0.7783384 1.956821 
1 1 1   25    5   20 o   20.386   0.8017  422.630   32.685  417.534   46.336  427.677   46.112   20.261   1.1435   20.511   1.1241 -0.2504635 1.603470 
1 1 1   25    5   21 o   4.2307   1.1868  -4.0120   17.758   29.445   25.383 -36.0875   24.853   5.5040   1.8992   2.9575   1.4236 2.546501 2.373510 
1 1 1   25    5   22 o   19.845   0.8238  397.793   32.697   0.0000   0.0000  397.793   32.697  ?   ?    19.845   0.8238      ?      ? 
1 1 1   25    5   23 o   19.156   0.8424  375.123   32.271  373.150   45.343  377.148   45.938   19.106   1.1866   19.205   1.1960 -0.9879494E-01 1.684743 
1 1 1   25    5   24 o   8.0549   1.3402   71.452   21.351   59.441   30.102   83.611   30.287   7.3398   1.9973   8.7700   1.7874 -1.430177 2.680306 
1 1 1   25    5   25 o   11.157   1.1997  135.369   24.371   75.263   33.302  204.678   35.761   8.2151   2.0370   14.100   1.2681 -5.884678 2.399447 
1 1 1   25    5   26 o   20.750   0.7304  441.811   27.966  444.347   33.693  436.195   50.142   20.936   0.8047   20.563   1.2192 0.3728600 1.460810 
1 1 1   25    5   27 o   10.624   0.7531  115.967   15.994  111.186   22.534  120.822   22.705   10.398   1.0835   10.850   1.0463 -0.4512882 1.506264 
1 1 1   25    5   28 o   4.1533   1.1249   13.451   13.153   9.6125   18.547   17.335   18.656   3.9193   1.5659   4.3872   1.6154 -0.4679449 2.249811 
1 1 1   25    5   29 o   4.9187   1.1665   25.336   13.530   26.600   19.378   24.135   18.900   5.0106   1.6597   4.8268   1.6395 0.1838403 2.332972 
1 1 1   25    5   30 o   6.0432   1.0797   40.964   13.544   55.538   19.073   26.140   19.237   7.1277   1.3879   4.9588   1.6542 2.168911 2.159306 
1 1 1   25    5   31 o   3.6844   1.0702   6.7776   12.716   3.3264   18.141   10.111   17.830   3.5180   1.4902   3.8509   1.5364 -0.3328691 2.140380 
1 1 1   25    5   32 f   16.158   0.5959  268.764   19.253  268.439   26.917  269.105   27.550   16.153   0.8332   16.163   0.8523 -0.9540558E-02 1.191869 
1 1 1   25    5   33 o   2.8793   0.9194 -10.7050   11.886   3.9316   17.003 -24.6935   16.622   3.4059   1.4426   2.3526   1.1402 1.053241 1.838825 
1 1 1   25    5   34 o   3.1997   0.9858   0.4072   11.891   3.2578   16.458  -2.7065   17.201   3.3040   1.4101   3.0954   1.3780 0.2086334 1.971588 
1 1 1   25    5   35 o   3.2931   0.9801  -0.1053   11.821 -13.6810   16.258   15.122   17.218   2.5950   1.2207   3.9911   1.5338 -1.396088 1.960281 
1 1 1   25    5   36 o   3.9339   1.0687   14.456   12.393   22.581   16.664   4.4028   18.537   4.4217   1.5381   3.4461   1.4841 0.9755833 2.137374 
1 1 1   25    5   37 o   4.3946   1.0273   16.521   13.062   43.803   18.825  -8.8073   18.138   5.9183   1.5661   2.8709   1.3300 3.047391 2.054625 
1 1 1   25    6    0 f   15.947   0.5519  255.437   17.591  258.294   24.508  252.401   25.264   16.041   0.7639   15.854   0.7968 0.1867104 1.103833 
1 1 1   25    6    1 o   13.987   0.5777  196.455   16.159  193.928   22.588  199.104   23.125   13.895   0.8128   14.079   0.8213 -0.1835823 1.155469 
1 1 1   25    6    2 o   22.204   0.5331  494.935   23.670  496.211   33.288  493.629   33.664   22.233   0.7486   22.174   0.7591 0.5910301E-01 1.066102 
1 1 1   25    6    3 o   21.184   0.5339  450.593   22.622  449.971   32.082  451.208   31.902   21.169   0.7577   21.199   0.7524 -0.2969933E-01 1.067868 
1 1 1   25    6    4 o   10.070   0.9932  110.481   16.947  118.425   20.116   91.062   31.452   10.848   0.9272   9.2925   1.7567 1.555066 1.986383 
1 1 1   25    6    5 o   17.613   0.6832  305.225   22.506  292.726   27.106  332.965   40.383   17.067   0.7941   18.159   1.1119 -1.092354 1.366350 
1 1 1   25    6    6 o   20.509   0.5489  423.660   22.449  457.388   31.620  389.378   31.878   21.338   0.7409   19.679   0.8099 1.658909 1.097710 
1 1 1   25    6    7 o   8.0889   0.8222   66.430   13.226   74.418   18.684   58.407   18.724   8.5839   1.0883   7.5940   1.2328 0.9898868 1.644492 
1 1 1   25    6    8 o   20.246   0.5492  411.858   22.234  399.442   31.256  424.575   31.633   19.936   0.7839   20.556   0.7694 -0.6195068 1.098428 
1 1 1   25    6    9 o   26.157   0.5510  687.279   28.818  664.242   40.468  710.983   41.049   25.711   0.7870   26.603   0.7715 -0.8917217 1.102064 
1 1 1   25    6   10 o   26.672   0.5539  714.918   29.539  694.407   41.518  735.942   42.035   26.284   0.7898   27.061   0.7767 -0.7769375 1.107703 
1 1 1   25    6   11 o   12.449   0.6431  156.237   15.981  143.594   22.406  169.328   22.800   11.933   0.9388   12.965   0.8793 -1.031912 1.286284 
1 1 1   25    6   12 o   23.807   0.5547  570.511   26.383  604.341   37.452  537.184   37.173   24.511   0.7640   23.102   0.8045 1.409365 1.109483 
1 1 1   25    6   13 o   23.272   0.5532  545.306   25.728  570.456   36.379  520.138   36.392   23.813   0.7638   22.732   0.8005 1.081106 1.106435 
1 1 1   25    6   14 o   10.990   0.6844  122.040   14.978  107.685   20.903  137.192   21.474   10.321   1.0127   11.660   0.9208 -1.339470 1.368724 
1 1 1   25    6   15 o   5.3638   1.0709   29.686   12.677   43.133   17.884   16.105   17.972   6.3742   1.4371   4.3533   1.5881 2.020890 2.141864 
1 1 1   25    6   16 o   8.0258   0.9016   66.536   14.084   58.694   19.705   74.727   20.138   7.4729   1.3689   8.5788   1.1737 -1.105956 1.803174 
1 1 1   25    6   17 o   8.2025   0.8763   68.433   14.367   69.323   20.714   67.609   19.945   8.2520   1.2551   8.1529   1.2232 0.9904671E-01 1.752529 
1 1 1   25    6   18 o   38.806   0.7613  1533.53   55.814  1548.67   68.716  1504.16   95.682   39.177   0.8770   38.436   1.2447 0.7409439 1.522634 
1 1 1   25    6   19 f   24.163   0.7929  593.195   38.310  584.195   54.459  602.011   53.902   23.977   1.1357   24.350   1.1068 -0.3725777 1.585819 
1 1 1   25    6   20 o   25.180   0.7968  644.671   40.104  672.260   57.024  617.672   56.410   25.719   1.1086   24.640   1.1447 1.079393 1.593526 
1 1 1   25    6   21 o   8.5252   1.2584   78.366   20.763   81.724   29.589   75.108   29.143   8.7151   1.7582   8.3353   1.8008 0.3798256 2.516746 
1 1 1   25    6   22 o   10.219   1.0917  106.342   22.312   0.0000   0.0000  106.342   22.312  ?   ?    10.219   1.0917      ?      ? 
1 1 1   25    6   23 o   12.393   1.0135  157.882   25.050  143.094   34.207  174.986   36.787   11.765   1.4538   13.022   1.4125 -1.257050 2.027000 
1 1 1   25    6   24 o   5.8137   1.3886   32.817   19.954   17.659   28.012   48.433   28.432   4.9614   1.9425   6.6660   1.9848 -1.704580 2.777164 
1 1 1   25    6   25 o   11.680   1.0966  147.484   24.061  185.691   33.615  107.343   34.455   13.428   1.2516   9.9313   1.8010 3.497163 2.193177 
1 1 1   25    6   26 o   4.6411   1.2592   16.768   15.559   15.471   18.877   19.517   27.476   4.3040   1.6171   4.9782   1.9308 -0.6741500 2.518484 
1 1 1   25    6   27 o   17.317   0.6023  305.522   20.814  280.676   29.304  330.820   29.569   16.594   0.8829   18.039   0.8196 -1.445065 1.204686 
1 1 1   25    6   28 o   5.2897   1.1412   29.327   14.035   14.809   19.907   43.676   19.792   4.2964   1.6496   6.2830   1.5773 -1.986645 2.282401 
1 1 1   25    6   29 o   13.211   0.6651  181.719   17.289  212.786   24.065  148.584   24.854   14.432   0.8338   11.991   1.0364 2.441129 1.330108 
1 1 1   25    6   30 o   5.8458   1.1263   38.319   13.529   36.870   18.983   39.815   19.287   5.7363   1.5962   5.9553   1.5896 -0.2189503 2.252683 
1 1 1   25    6   31 o   6.2922   1.0649   45.190   13.347   53.323   18.188   35.701   19.647   6.9671   1.3541   5.6172   1.6440 1.349877 2.129843 
1 1 1   25    6   32 o   9.0783   0.7993   86.995   14.496   91.321   20.472   82.645   20.530   9.3179   1.0985   8.8387   1.1614 0.4792442 1.598615 
1 1 1   25    6   33 o   11.232   0.7079  132.904   15.874  142.509   22.581  123.521   22.320   11.651   0.9691   10.813   1.0321 0.8383608 1.415748 
1 1 1   25    6   34 o   3.8698   1.0103   10.072   11.906   27.367   16.675  -7.9152   17.005   4.8661   1.5339   2.8734   1.3153 1.992678 2.020653 
1 1 1   25    6   35 f   3.9420   1.0877   13.912   12.375   10.701   16.696   17.824   18.433   3.6890   1.4816   4.1951   1.5929 -0.5061266 2.175418 
1 1 1   25    6   36 o   3.4221   0.9858   0.8130   11.891 -16.1209   15.993   21.749   17.783   2.4705   1.1764   4.3736   1.5821 -1.903055 1.971569 
1 1 1   25    6   37 o   2.8418   0.9319  -8.7569   12.639  -8.7108   17.834  -8.8034   17.914   2.8400   1.3168   2.8435   1.3189 -0.3534555E-02 1.863723 
1 1 1   25    7    0 o   36.382   0.5812  1329.44   42.281  1291.05   59.337  1369.03   60.262   35.847   0.8276   36.917   0.8162 -1.069130 1.162384 
1 1 1   25    7    1 o   33.008   0.5644  1094.62   37.249  1104.85   52.227  1084.02   53.141   33.167   0.7873   32.849   0.8089 0.3180847 1.128777 
1 1 1   25    7    2 f   11.777   0.6268  140.303   14.588  166.554   20.779  114.785   20.486   12.875   0.8069   10.678   0.9593 2.197032 1.253547 
1 1 1   25    7    3 o   15.295   0.5725  235.021   17.511  229.335   24.513  240.946   25.023   15.106   0.8114   15.484   0.8080 -0.3779907 1.145071 
1 1 1   25    7    4 o   33.751   0.5732  1145.17   38.684  1168.62   54.757  1121.80   54.657   34.098   0.8029   33.404   0.8181 0.6933403 1.146305 
1 1 1   25    7    5 o   13.865   0.5942  193.380   16.470  200.953   23.392  185.936   23.192   14.136   0.8274   13.595   0.8530 0.5408449 1.188367 
1 1 1   25    7    6 o   16.696   0.5660  280.219   18.890  267.833   26.515  292.986   26.920   16.320   0.8123   17.072   0.7884 -0.7518940 1.132020 
1 1 1   25    7    7 o   9.2811   0.7489   87.663   13.720  103.716   19.398   71.591   19.409   10.146   0.9559   8.4157   1.1532 1.730746 1.497830 
1 1 1   25    7    8 o   21.549   0.5464  466.646   23.516  436.118   33.054  497.934   33.463   20.833   0.7933   22.266   0.7514 -1.433058 1.092702 
1 1 1   25    7    9 o   26.456   0.5492  703.311   29.059  702.280   40.988  704.353   41.204   26.437   0.7752   26.475   0.7782 -0.3848839E-01 1.098410 
1 1 1   25    7   10 o   9.1817   0.7611   85.196   13.973   85.005   19.552   85.397   19.978   9.1720   1.0658   9.1913   1.0868 -0.1925468E-01 1.522202 
1 1 1   25    7   11 o   25.659   0.5535  662.419   28.400  661.039   39.847  663.844   40.487   25.633   0.7773   25.685   0.7881 -0.5215454E-01 1.106934 
1 1 1   25    7   12 o   15.072   0.5930  228.830   17.874  232.351   25.201  225.267   25.354   15.190   0.8295   14.954   0.8477 0.2356539 1.186061 
1 1 1   25    7   13 o   9.5840   0.7510   93.049   14.354   84.512   20.196  101.764   20.404   9.1345   1.1055   10.033   1.0168 -0.8988962 1.501975 
1 1 1   25    7   14 o   13.754   0.8200  203.409   20.276  222.024   24.587  163.840   35.847   14.845   0.8281   12.663   1.4155 2.182443 1.639916 
1 1 1   25    7   15 o   5.4854   1.2188   23.796   14.791   11.401   17.790   51.545   26.618   4.0424   1.5576   6.9285   1.8752 -2.886009 2.437686 
1 1 1   25    7   16 o   17.912   0.6952  309.038   23.618  279.557   28.575  372.599   41.958   16.651   0.8581   19.174   1.0942 -2.522747 1.390495 
1 1 1   25    7   17 o   17.244   0.7031  295.118   23.067  283.152   28.272  318.948   39.896   16.758   0.8435   17.730   1.1251 -0.9713936 1.406221 
1 1 1   25    7   18 o   8.6175   1.1120   89.719   16.967  113.040   21.126   47.345   28.477   10.569   0.9994   6.6662   1.9867 3.902566 2.223928 
1 1 1   25    7   19 o   12.481   0.9424  159.486   23.355  185.018   33.594  135.603   32.491   13.467   1.2473   11.496   1.4131 1.970039 1.884841 
1 1 1   25    7   20 o   16.400   0.8455  274.689   27.658  254.971   39.411  293.825   38.826   15.805   1.2468   16.994   1.1423 -1.189231 1.690975 
1 1 1   25    7   21 o   18.951   0.8166  366.013   30.934  381.937   44.071  350.549   43.430   19.362   1.1380   18.540   1.1713 0.8227921 1.633109 
1 1 1   25    7   22 o   10.923   1.0462  121.344   22.854   0.0000   0.0000  121.344   22.854  ?   ?    10.923   1.0462      ?      ? 
1 1 1   25    7   23 o   4.0155   1.7545  -3.2385   26.687   0.0000   0.0000  -3.2385   26.687  ?   ?    4.0155   1.7545      ?      ? 
1 1 1   25    7   24 o   7.6452   1.3436   65.083   20.887   82.372   29.177   46.911   29.913   8.7094   1.7360   6.5811   2.0513 2.128217 2.687253 
1 1 1   25    7   25 o   6.8237   1.4004   51.312   20.376   43.315   28.513   59.659   29.130   6.3284   2.0070   7.3190   1.9536 -0.9905910 2.800770 
1 1 1   25    7   26 o   11.182   0.9347  134.043   19.351  141.851   23.765  118.681   33.334   11.771   1.0094   10.593   1.5734 1.178220 1.869363 
1 1 1   25    7   27 o   8.5285   0.8968   75.777   15.276   79.837   21.545   71.672   21.663   8.7688   1.2285   8.2882   1.3068 0.4805355 1.793636 
1 1 1   25    7   28 o   3.6449   1.0744   4.7721   13.027   6.6114   18.086   2.7893   18.779   3.7132   1.5231   3.5766   1.5156 0.1365678 2.148735 
1 1 1   25    7   29 o   4.8228   1.0879   22.732   12.929   7.4911   18.028   38.874   18.553   3.7407   1.5260   5.9050   1.5509 -2.164289 2.175767 
1 1 1   25    7   30 f   13.822   0.6474  197.250   17.831  211.632   24.885  182.074   25.562   14.362   0.8664   13.282   0.9623 1.079947 1.294840 
1 1 1   25    7   31 o   3.7448   1.0504   8.2188   12.200   17.341   17.243  -0.9249   17.263   4.2529   1.5549   3.2366   1.4127 1.016360 2.100862 
1 1 1   25    7   32 f   7.4883   0.9801   64.807   13.959   35.677   19.904   93.002   19.582   5.5599   1.6618   9.4167   1.0397 -3.856761 1.960285 
1 1 1   25    7   33 o   9.0715   0.8692   92.057   14.419   58.235   20.171  127.397   20.620   7.1208   1.4652   11.022   0.9354 -3.901500 1.738343 
1 1 1   25    7   34 o   3.9185   1.0785   13.641   12.183   11.685   17.457   15.499   17.011   3.8141   1.5207   4.0230   1.5296 -0.2088785 2.156938 
1 1 1   25    7   35 o   4.3249   1.0277   18.642   12.338   35.690   16.688  -1.9132   18.324   5.4675   1.4868   3.1823   1.4191 2.285215 2.055338 
1 1 1   25    7   36 f   4.2122   1.0979   19.470   12.428   24.421   16.862   13.581   18.390   4.5397   1.5486   3.8846   1.5567 0.6550312 2.195812 
1 1 1   25    7   37 o   3.8979   1.0784   13.443   12.910   1.7973   18.099   25.504   18.419   3.2441   1.4303   4.5517   1.6144 -1.307641 2.156834 
1 1 1   25    8    0 o   10.373   0.6785  109.479   13.911  125.491   19.368   92.418   19.993   11.171   0.8669   9.5749   1.0441 1.596359 1.357031 
1 1 1   25    8    1 o   5.7649   0.9913   35.072   11.448   43.228   16.278   27.090   16.104   6.4194   1.3122   5.1104   1.4864 1.308987 1.982683 
1 1 1   25    8    2 o   24.636   0.5355  609.445   26.381  593.580   36.934  625.971   37.695   24.308   0.7597   24.963   0.7550 -0.6551304 1.071047 
1 1 1   25    8    3 o   3.3739   0.9715   1.9357   10.867  -7.7330   15.273   11.849   15.465   2.8306   1.2762   3.9172   1.4652 -1.086579 1.943066 
1 1 1   25    8    4 o   18.888   0.5472  358.776   20.631  331.748   29.030  386.358   29.327   18.165   0.7991   19.610   0.7477 -1.444695 1.094351 
1 1 1   25    8    5 o   10.485   0.6791  110.825   14.224  117.441   20.200  104.318   20.032   10.797   0.9354   10.172   0.9846 0.6251507 1.358126 
1 1 1   25    8    6 o   28.872   0.5532  837.847   31.935  811.214   45.121  864.579   45.204   28.410   0.7941   29.334   0.7705 -0.9239044 1.106491 
1 1 1   25    8    7 o   36.897   0.5959  1368.97   43.968  1335.99   62.085  1402.17   62.277   36.449   0.8517   37.345   0.8338 -0.8961830 1.191875 
1 1 1   25    8    8 o   36.184   0.5940  1316.86   42.982  1337.72   60.705  1295.88   60.868   36.473   0.8322   35.895   0.8479 0.5786667 1.188022 
1 1 1   25    8    9 o   21.752   0.5462  475.633   23.760  466.798   33.380  484.705   33.827   21.547   0.7746   21.957   0.7703 -0.4100494 1.092417 
1 1 1   25    8   10 o   24.928   0.5488  625.017   27.359  612.481   38.420  637.914   38.969   24.674   0.7785   25.182   0.7738 -0.5079956 1.097649 
1 1 1   25    8   11 f   13.380   0.6210  181.306   16.529  163.199   23.692  198.479   23.072   12.719   0.9313   14.040   0.8216 -1.321134 1.241966 
1 1 1   25    8   12 o   19.022   0.5622  364.335   21.381  370.107   29.990  358.369   30.490   19.177   0.7819   18.867   0.8080 0.3105927 1.124413 
1 1 1   25    8   13 o   15.505   0.5897  242.756   18.243  229.089   26.171  255.674   25.444   15.075   0.8681   15.935   0.7984 -0.8606110 1.179375 
1 1 1   25    8   14 o   9.6934   0.7481   95.187   14.483  101.104   20.517   89.311   20.447   9.9973   1.0261   9.3895   1.0888 0.6078682 1.496153 
1 1 1   25    8   15 o   19.131   0.5653  368.704   21.624  359.923   30.642  377.414   30.520   18.902   0.8105   19.360   0.7882 -0.4576969 1.130605 
1 1 1   25    8   16 o   19.053   0.5711  365.710   21.761  367.485   31.002  363.985   30.552   19.098   0.8117   19.008   0.8037 0.8976555E-01 1.142227 
1 1 1   25    8   17 o   5.8090   1.1240   38.163   15.007   54.747   18.751   8.6145   25.029   7.2120   1.3496   4.4060   1.7978 2.806014 2.247984 
1 1 1   25    8   18 o   11.594   0.8112  134.535   18.119  129.102   22.560  144.408   30.413   11.292   0.9990   11.896   1.2783 -0.6037750 1.622359 
1 1 1   25    8   19 o   11.263   0.9899  131.208   22.085  113.303   31.706  148.081   30.780   10.487   1.5117   12.039   1.2783 -1.552429 1.979774 
1 1 1   25    8   20 f   5.8937   1.3467   34.234   18.736   49.562   27.147   20.292   25.890   6.7734   1.9174   5.0140   1.8917 1.759332 2.693483 
1 1 1   25    8   21 o   18.991   1.1464  367.860   43.543   0.0000   0.0000  367.860   43.543  ?   ?    18.991   1.1464      ?      ? 
1 1 1   25    8   22 o   5.9741   1.6042   38.425   19.572   0.0000   0.0000   38.425   19.572  ?   ?    5.9741   1.6042      ?      ? 
1 1 1   25    8   23 o   9.4474   1.7269   96.302   31.427   0.0000   0.0000   96.302   31.427  ?   ?    9.4474   1.7269      ?      ? 
1 1 1   25    8   24 o   4.3940   1.2924   7.0467   18.794   9.6271   26.360   4.3786   26.804   4.4894   1.8399   4.2986   1.8155 0.1907759 2.584827 
1 1 1   25    8   25 o   4.3218   1.1842   13.197   15.253   22.656   18.534  -6.6543   26.849   4.7649   1.6236   3.8786   1.7244 0.8863945 2.368432 
1 1 1   25    8   26 o   12.280   0.9000  159.751   20.023  164.429   23.984  148.991   36.376   12.687   0.9452   11.874   1.5317 0.8125820 1.799908 
1 1 1   25    8   27 o   15.118   0.7736  233.807   21.918  230.237   26.628  241.309   38.594   15.020   0.8865   15.217   1.2681 -0.1970520 1.547257 
1 1 1   25    8   28 o   7.1747   1.0191   56.976   14.290   38.103   20.341   75.369   20.081   5.8446   1.6615   8.5049   1.1806 -2.660304 2.038244 
1 1 1   25    8   29 o   6.9829   1.0061   54.585   13.832   76.125   19.441   32.504   19.684   8.5468   1.1374   5.4191   1.6599 3.127650 2.012170 
1 1 1   25    8   30 o   4.7403   1.1439   23.575   13.015   24.799   18.654   22.414   18.167   4.8304   1.6289   4.6503   1.6066 0.1800394 2.287876 
1 1 1   25    8   31 o   7.4679   0.9704   61.930   13.958   47.712   19.990   75.458   19.498   6.4758   1.5616   8.4600   1.1523 -1.984244 1.940723 
1 1 1   25    8   32 o   4.2493   1.1009   16.899   12.580   25.357   18.095   8.9857   17.502   4.7849   1.6043   3.7138   1.5079 1.071066 2.201766 
1 1 1   25    8   33 o   3.1241   0.9645  -1.9140   11.710   6.9686   16.763 -10.3788   16.364   3.5195   1.4573   2.7287   1.2638 0.7908440 1.929024 
1 1 1   25    8   34 o   3.7443   1.0510   11.420   11.759   12.897   16.556   9.9160   16.704   3.8286   1.4949   3.6601   1.4777 0.1685200 2.101978 
1 1 1   25    8   35 o   3.3999   1.0135   4.9484   11.734   0.1950   15.464   11.400   18.015   3.0293   1.3292   3.7706   1.5303 -0.7412748 2.026974 
1 1 1   25    8   36 o   2.5962   0.8583 -12.6007   11.425  -3.4297   15.079 -24.9583   17.504   2.8142   1.2685   2.3782   1.1566 0.4359903 1.716611 
1 1 1   25    9    0 o   38.476   0.5958  1488.53   45.836  1447.96   64.347  1530.31   65.306   37.943   0.8480   39.009   0.8371 -1.066895 1.191511 
1 1 1   25    9    1 o   26.330   0.5355  696.472   28.197  682.547   39.651  710.719   40.107   26.064   0.7607   26.597   0.7540 -0.5335312 1.071020 
1 1 1   25    9    2 o   8.6936   0.7588   77.252   13.022   87.776   17.974   65.624   18.893   9.3326   0.9630   8.0545   1.1728 1.278093 1.517514 
1 1 1   25    9    3 o   20.375   0.5341  417.148   21.764  420.704   30.684  413.549   30.874   20.463   0.7498   20.286   0.7610 0.1761894 1.068264 
1 1 1   25    9    4 o   16.274   0.5569  266.453   18.100  249.742   25.584  283.198   25.610   15.760   0.8117   16.788   0.7627 -1.027781 1.113801 
1 1 1   25    9    5 o   6.2111   1.0040   40.950   12.242   46.961   17.079   34.597   17.557   6.6939   1.3226   5.7283   1.5108 0.9656734 2.007936 
1 1 1   25    9    6 o   28.478   0.5502  814.933   31.331  836.771   44.325  793.125   44.293   28.861   0.7679   28.095   0.7883 0.7662029 1.100479 
1 1 1   25    9    7 o   20.929   0.5450  440.087   22.811  435.890   32.023  444.411   32.503   20.828   0.7688   21.030   0.7728 -0.2020550 1.090042 
1 1 1   25    9    8 o   21.432   0.5466  461.718   23.427  450.683   32.810  473.195   33.461   21.171   0.7749   21.694   0.7712 -0.5228729 1.093248 
1 1 1   25    9    9 o   11.352   0.6670  130.008   15.144  131.377   21.459  128.650   21.375   11.412   0.9402   11.292   0.9465 0.1197147 1.334085 
1 1 1   25    9   10 o   22.120   0.5460  492.246   24.155  501.197   34.279  483.417   34.044   22.321   0.7679   21.920   0.7766 0.4009895 1.092087 
1 1 1   25    9   11 o   27.638   0.5553  768.742   30.694  773.355   43.363  764.110   43.451   27.722   0.7821   27.554   0.7885 0.1676140 1.110596 
1 1 1   25    9   12 o   14.391   0.6060  209.016   17.364  184.524   24.330  234.437   24.788   13.525   0.8994   15.257   0.8123 -1.732039 1.211965 
1 1 1   25    9   13 o   13.790   0.6213  192.756   16.997  220.893   24.053  164.694   24.021   14.809   0.8121   12.772   0.9404 2.037491 1.242543 
1 1 1   25    9   14 o   21.523   0.5576  466.449   24.002  468.040   34.096  464.886   33.794   21.559   0.7908   21.487   0.7864 0.7193565E-01 1.115194 
1 1 1   25    9   15 o   12.899   0.6535  167.995   16.859  169.731   23.872  166.268   23.813   12.966   0.9206   12.832   0.9279 0.1339521 1.307085 
1 1 1   25    9   16 o   11.745   0.6833  139.350   16.039  147.411   22.997  131.716   22.381   12.078   0.9520   11.413   0.9805 0.6646652 1.366660 
1 1 1   25    9   17 o   28.116   0.6946  810.193   36.843  832.657   45.511  767.476   62.758   28.746   0.7916   27.486   1.1416 1.260260 1.389220 
1 1 1   25    9   18 o   19.796   0.6812  395.445   25.734  392.631   31.893  400.696   43.563   19.731   0.8082   19.861   1.0967 -0.1308250 1.362311 
1 1 1   25    9   19 o   16.858   0.8383  289.604   28.254  280.325   39.965  298.876   39.948   16.583   1.2050   17.133   1.1658 -0.5503445 1.676675 
1 1 1   25    9   20 o   21.555   0.8152  476.441   34.734  392.356   48.875  562.245   49.372   19.587   1.2477   23.523   1.0494 -3.936689 1.630312 
1 1 1   25    9   21 o   18.612   0.8251  350.089   30.713   0.0000   0.0000  350.089   30.713  ?   ?    18.612   0.8251      ?      ? 
1 1 1   25    9   22 o   8.0007   1.2845   65.749   20.554   0.0000   0.0000   65.749   20.554  ?   ?    8.0007   1.2845      ?      ? 
1 1 1   25    9   23 o   3.7401   1.6759  -9.2216   25.888   0.0000   0.0000  -9.2216   25.888  ?   ?    3.7401   1.6759      ?      ? 
1 1 1   25    9   24 o   6.0030   1.3237   35.899   19.641   60.982   27.388   9.3394   28.183   7.4238   1.8510   4.5822   1.8929 2.841607 2.647485 
1 1 1   25    9   25 f   11.523   0.8821  134.514   19.240  128.442   23.452  147.015   33.652   11.193   1.0476   11.854   1.4195 -0.6607695 1.764181 
1 1 1   25    9   26 o   8.1905   1.1673   77.864   17.509   87.457   21.457   58.748   30.288   9.1960   1.1667   7.1851   2.0223 2.010976 2.334651 
1 1 1   25    9   27 o   11.117   0.8974  128.285   18.616  126.867   22.569  131.302   32.926   11.106   1.0161   11.127   1.4795 -0.2089691E-01 1.794826 
1 1 1   25    9   28 o   8.3781   0.8871   73.721   14.850   76.092   20.823   71.268   21.184   8.5256   1.2212   8.2306   1.2869 0.2949553 1.774127 
1 1 1   25    9   29 o   4.0102   1.0852   10.797   12.734   0.4413   17.471   22.535   18.601   3.3350   1.4385   4.6855   1.6253 -1.350511 2.170461 
1 1 1   25    9   30 o   4.6051   1.1197   21.488   12.869   13.091   18.353   29.611   18.051   4.0496   1.5759   5.1605   1.5910 -1.110970 2.239403 
1 1 1   25    9   31 o   13.762   0.6434  196.578   17.657  203.660   24.361  188.740   25.627   14.045   0.8673   13.478   0.9507 0.5668516 1.286833 
1 1 1   25    9   32 o   7.3448   0.9577   61.647   13.444   73.720   18.261   47.360   19.865   8.3246   1.0968   6.3650   1.5702 1.959638 1.915335 
1 1 1   25    9   33 o   10.512   0.7418  117.419   15.521  103.084   21.525  132.946   22.402   9.8147   1.0966   11.208   0.9993 -1.393763 1.483628 
1 1 1   25    9   34 o   3.4056   1.0164   3.5980   12.365  -6.6197   18.095   12.548   16.936   2.9982   1.3665   3.8130   1.5049 -0.8148396 2.032734 
1 1 1   25    9   35 o   5.9699   1.0915   43.825   13.999   25.086   19.725   62.841   19.870   4.6235   1.6673   7.3163   1.4090 -2.692788 2.182919 
1 1 1   25    9   36 o   5.4233   0.8939   15.598   14.270   82.946   22.921 -27.0254   18.235   8.4575   1.3551   2.3892   1.1661 6.068272 1.787727 
1 1 1   25   10    0 o   7.4164   0.8578   57.583   12.067   41.029   16.963   74.544   17.170   6.2349   1.3952   8.5978   0.9985 -2.362886 1.715697 
1 1 1   25   10    1 o   14.886   0.5634  222.620   16.688  193.403   23.153  254.206   24.074   13.867   0.8348   15.906   0.7568 -2.039229 1.126786 
1 1 1   25   10    2 o   2.7490   0.8751  -7.9746   10.261  -2.5430   14.369 -13.6267   14.658   2.9638   1.2914   2.5342   1.1813 0.4295917 1.750216 
1 1 1   25   10    3 o   10.917   0.6460  120.146   14.079  127.997   19.856  112.208   19.964   11.279   0.8802   10.556   0.9457 0.7235050 1.291914 
1 1 1   25   10    4 o   13.892   0.5831  194.176   16.182  204.794   22.861  183.513   22.909   14.275   0.8007   13.509   0.8479 0.7660809 1.166245 
1 1 1   25   10    5 o   23.852   0.5413  571.598   25.821  572.757   36.235  570.402   36.804   23.878   0.7588   23.827   0.7723 0.5109787E-01 1.082676 
1 1 1   25   10    6 o   21.679   0.5377  472.597   23.289  497.197   32.970  448.099   32.902   22.245   0.7411   21.113   0.7792 1.132151 1.075316 
1 1 1   25   10    7 o   13.886   0.5984  194.679   16.564  178.687   23.608  210.188   23.248   13.318   0.8863   14.453   0.8042 -1.135758 1.196817 
1 1 1   25   10    8 o   19.739   0.5449  391.945   21.507  382.370   30.311  401.652   30.520   19.495   0.7774   19.983   0.7637 -0.4876041 1.089747 
1 1 1   25   10    9 o   20.146   0.5487  408.379   22.103  419.111   31.315  397.725   31.203   20.411   0.7671   19.881   0.7847 0.5303268 1.097373 
1 1 1   25   10   10 f   3.8184   1.0581   9.0777   11.765   9.6491   16.829   8.5315   16.453   3.8673   1.5080   3.7695   1.4847 0.9779358E-01 2.116223 
1 1 1   25   10   11 o   7.2185   0.9197   53.909   13.000   56.060   18.370   51.751   18.400   7.4266   1.2368   7.0105   1.3614 0.4160433 1.839305 
1 1 1   25   10   12 o   22.581   0.5509  513.286   24.876  501.492   35.081  525.214   35.279   22.319   0.7859   22.843   0.7722 -0.5244122 1.101806 
1 1 1   25   10   13 o   17.553   0.5779  310.412   20.286  310.457   28.580  310.366   28.799   17.555   0.8140   17.552   0.8204 0.3608704E-02 1.155708 
1 1 1   25   10   14 o   20.385   0.5590  418.538   22.782  404.116   32.124  433.132   32.315   20.030   0.8019   20.740   0.7790 -0.7108154 1.118010 
1 1 1   25   10   15 o   7.8453   0.8684   62.638   13.622   64.280   19.254   60.993   19.276   7.9501   1.2109   7.7405   1.2451 0.2095914 1.736868 
1 1 1   25   10   16 o   5.1177   1.0982   25.973   13.079   11.882   18.553   39.897   18.442   4.1207   1.5898   6.1148   1.5156 -1.994128 2.196483 
1 1 1   25   10   17 o   3.1601   1.0144 -10.2523   13.395 -11.1674   16.831  -8.6715   22.121   2.8563   1.3079   3.4639   1.5508 -0.6076295 2.028731 
1 1 1   25   10   18 o   4.4229   1.2143   11.603   14.895   6.1487   18.474   21.737   25.182   3.7861   1.5446   5.0596   1.8742 -1.273520 2.428690 
1 1 1   25   10   19 o   10.104   1.1346  111.485   21.299   73.309   30.646  147.157   29.623   8.2039   1.9044   12.004   1.2339 -3.799701 2.269214 
1 1 1   25   10   20 o   11.727   0.9628  141.141   22.513  157.132   32.613  126.583   31.117   12.371   1.3181   11.084   1.4037 1.286805 1.925555 
1 1 1   25   10   21 o   6.1454   1.6487   40.767   20.685   0.0000   0.0000   40.767   20.685  ?   ?    6.1454   1.6487      ?      ? 
1 1 1   25   10   22 f   5.1945   1.6527   28.008   19.324   0.0000   0.0000   28.008   19.324  ?   ?    5.1945   1.6527      ?      ? 
1 1 1   25   10   23 f   4.4878   1.8861   5.9887   28.698   0.0000   0.0000   5.9887   28.698  ?   ?    4.4878   1.8861      ?      ? 
1 1 1   25   10   24 o   7.2216   1.3327   56.985   21.025   88.848   30.205   27.033   29.285   9.0082   1.7395   5.4349   2.0196 3.573289 2.665420 
1 1 1   25   10   25 o   15.739   0.7316  236.850   21.935  201.334   26.545  313.306   38.947   14.039   0.9454   17.440   1.1166 -3.401355 1.463104 
1 1 1   25   10   26 o   7.6937   1.1869   64.838   16.934   63.489   20.700   67.566   29.443   7.6707   1.4009   7.7167   1.9164 -0.4595900E-01 2.373883 
1 1 1   25   10   27 o   13.205   0.8390  187.824   20.256  198.778   24.641  164.990   35.576   13.937   0.8840   12.472   1.4262 1.465320 1.677953 
1 1 1   25   10   28 o   5.5165   1.1402   33.737   13.444   38.460   19.167   29.163   18.862   5.8631   1.5931   5.1699   1.6316 0.6931262 2.280351 
1 1 1   25   10   29 o   6.5411   1.0629   47.859   13.658   54.474   19.419   41.383   19.214   7.0222   1.4312   6.0601   1.5719 0.9620323 2.125860 
1 1 1   25   10   30 o   7.4966   0.9894   61.827   14.446   54.828   20.755   68.404   20.120   6.9714   1.5305   8.0218   1.2541 -1.050416 1.978708 
1 1 1   25   10   31 o   4.4514   1.1364   20.240   13.002   17.973   18.750   22.340   18.047   4.3202   1.6139   4.5826   1.6002 -0.2623577 2.272744 
1 1 1   25   10   32 o   4.7318   1.1117   25.211   14.311  -2.9773   24.857   39.190   17.504   3.6663   1.6425   5.7973   1.4987 -2.130988 2.223483 
1 1 1   25   10   33 o   8.6717   1.0316   86.501   16.198   82.770   28.020   88.374   19.851   8.2647   1.7497   9.0787   1.0933 -0.8139944 2.063177 
1 1 1   25   10   34 o   5.5217   1.1172   38.096   15.639   5.5165   24.458   60.632   20.342   3.8690   1.6854   7.1744   1.4671 -3.305412 2.234475 
1 1 1   25   10   35 o   5.8908   1.2321   42.752   15.197   54.717   24.879   35.630   19.194   6.4474   1.8392   5.3342   1.6400 1.113139 2.464156 
1 1 1   25   10   36 o   4.3865   1.1981   22.310   14.787   21.444   23.352   22.890   19.106   4.3858   1.7554   4.3872   1.6310 -0.1450539E-02 2.396198 
1 1 1   25   11    0 o   15.143   0.5482  230.551   16.590  236.131   23.227  224.739   23.705   15.332   0.7575   14.954   0.7926 0.3775864 1.096323 
1 1 1   25   11    1 o   8.9794   0.7228   81.438   12.954   85.074   18.049   77.574   18.604   9.1893   0.9821   8.7695   1.0607 0.4197950 1.445536 
1 1 1   25   11    2 o   15.142   0.5606  230.242   16.971  224.540   23.630  236.315   24.388   14.948   0.7904   15.335   0.7952 -0.3865042 1.121179 
1 1 1   25   11    3 o   5.1497   1.0097   27.439   11.495   40.293   15.950   13.546   16.581   6.1891   1.3283   4.1103   1.5212 2.078793 2.019465 
1 1 1   25   11    4 o   22.229   0.5355  496.582   23.786  470.581   33.453  523.166   33.826   21.638   0.7730   22.819   0.7412 -1.181614 1.070942 
1 1 1   25   11    5 o   28.585   0.5494  821.701   31.407  825.741   44.396  817.654   44.437   28.656   0.7746   28.514   0.7792 0.1416073 1.098738 
1 1 1   25   11    6 o   20.404   0.5409  419.002   22.056  436.010   31.102  401.796   31.282   20.823   0.7468   19.984   0.7827 0.8391190 1.081791 
1 1 1   25   11    7 o   11.327   0.6435  129.407   14.567  135.226   20.648  123.641   20.553   11.582   0.8914   11.071   0.9282 0.5109768 1.286911 
1 1 1   25   11    8 o   22.173   0.5399  494.582   23.942  495.614   33.786  493.541   33.934   22.197   0.7610   22.149   0.7660 0.4731750E-01 1.079807 
1 1 1   25   11    9 o   23.657   0.5446  563.130   25.763  563.069   36.190  563.192   36.684   23.657   0.7649   23.657   0.7753 -0.6046295E-03 1.089124 
1 1 1   25   11   10 o   10.107   0.7245  104.018   14.516  118.754   20.409   88.932   20.650   10.846   0.9409   9.3692   1.1020 1.476606 1.449060 
1 1 1   25   11   11 o   28.827   0.5632  836.933   32.447  795.660   45.704  878.874   46.072   28.106   0.8131   29.547   0.7796 -1.441748 1.126464 
1 1 1   25   11   12 o   14.360   0.6082  207.753   17.462  200.561   24.333  215.391   25.074   14.104   0.8626   14.617   0.8577 -0.5128174 1.216494 
1 1 1   25   11   13 o   21.515   0.5602  467.476   24.034  501.835   33.691  431.875   34.294   22.330   0.7544   20.701   0.8283 1.628517 1.120375 
1 1 1   25   11   14 o   19.295   0.7177  383.196   25.677  394.809   31.243  359.035   45.068   19.799   0.7890   18.792   1.1991 1.006155 1.435409 
1 1 1   25   11   15 f   9.4926   1.0447   94.226   17.386   94.809   20.643   92.804   32.247   9.6716   1.0672   9.3137   1.7963 0.3579006 2.089358 
1 1 1   25   11   16 o   5.3703   1.2079   30.784   15.185   39.601   18.198   10.576   27.551   6.0881   1.5035   4.6525   1.8909 1.435622 2.415759 
1 1 1   25   11   17 o   9.0490   0.9842   86.175   16.447   88.640   20.492   81.712   27.572   9.3406   1.0969   8.7574   1.6343 0.5831432 1.968317 
1 1 1   25   11   18 o   10.529   0.8713  112.634   17.701  111.169   22.224  115.174   29.273   10.463   1.0620   10.594   1.3816 -0.1310434 1.742589 
1 1 1   25   11   19 o   11.159   0.9783  128.365   21.787  123.543   31.469  132.804   30.193   10.945   1.4376   11.373   1.3273 -0.4282675 1.956636 
1 1 1   25   11   20 o   20.445   0.7958  426.960   32.491  409.078   46.530  443.976   45.389   20.013   1.1625   20.877   1.0870 -0.8635616 1.591541 
1 1 1   25   11   21 f   5.1438   1.6147   27.544   18.499   0.0000   0.0000   27.544   18.499  ?   ?    5.1438   1.6147      ?      ? 
1 1 1   25   11   22 o   14.533   0.8869  214.213   25.779   0.0000   0.0000  214.213   25.779  ?   ?    14.533   0.8869      ?      ? 
1 1 1   25   11   23 o   10.942   1.4987  125.179   32.799   0.0000   0.0000  125.179   32.799  ?   ?    10.942   1.4987      ?      ? 
1 1 1   25   11   24 o   16.459   0.8993  280.872   29.558  260.366   41.210  302.601   42.420   15.826   1.3019   17.091   1.2410 -1.265121 1.798637 
1 1 1   25   11   25 o   7.9922   1.1472   65.597   17.019   54.646   20.809   87.724   29.579   7.0696   1.5171   8.9149   1.7213 -1.845344 2.294452 
1 1 1   25   11   26 o   6.3678   1.2473   47.773   16.763   56.804   20.754   30.828   28.429   7.2019   1.4900   5.5337   2.0007 1.668277 2.494563 
1 1 1   25   11   27 o   14.055   0.7875  198.484   21.275  182.166   26.226  229.883   36.380   13.295   0.9863   14.814   1.2279 -1.519546 1.574961 
1 1 1   25   11   28 o   8.9436   0.8556   84.198   15.252   78.920   21.968   89.109   21.191   8.6509   1.2697   9.2364   1.1472 -0.5855074 1.711150 
1 1 1   25   11   29 o   7.7318   1.1291   64.714   16.308   77.948   27.660   57.662   20.190   8.2562   1.7305   7.2073   1.4509 1.048850 2.258214 
1 1 1   25   11   30 o   7.6467   1.1369   66.148   16.246   68.623   27.307   64.792   20.212   7.6354   1.8149   7.6579   1.3700 -0.2248573E-01 2.273897 
1 1 1   25   11   31 o   6.5423   1.1824   46.623   15.028   67.783   25.997   36.004   18.416   7.5299   1.7582   5.5547   1.5816 1.975158 2.364887 
1 1 1   25   11   32 o   4.9917   1.1335   29.987   14.219   7.7748   24.576   41.163   17.432   4.0370   1.7230   5.9464   1.4733 -1.909415 2.267036 
1 1 1   25   11   33 o   6.1040   1.1049   48.712   14.778   22.450   25.730   61.640   18.052   4.6959   1.8545   7.5121   1.2016 -2.816102 2.209720 
1 1 1   25   11   34 o   7.9063   0.9603   71.991   14.748   63.497   20.881   80.448   20.833   7.3077   1.4794   8.5049   1.2248 -1.197184 1.920634 
1 1 1   25   11   35 o   4.2284   1.0715   16.174   13.043  -1.8465   17.976   36.207   18.953   3.1101   1.3948   5.3466   1.6270 -2.236418 2.143048 
1 1 1   25   12    0 f   32.489   0.5586  1060.81   36.296  1043.23   51.099  1078.71   51.564   32.217   0.7930   32.761   0.7870 -0.5444527 1.117232 
1 1 1   25   12    1 o   14.313   0.5697  205.384   16.259  183.832   22.402  229.376   23.635   13.519   0.8285   15.106   0.7823 -1.586845 1.139490 
1 1 1   25   12    2 o   18.298   0.5358  336.307   19.599  323.364   27.351  349.966   28.098   17.936   0.7625   18.660   0.7529 -0.7243652 1.071528 
1 1 1   25   12    3 o   19.128   0.5405  367.911   20.675  361.449   29.159  374.444   29.320   18.959   0.7690   19.298   0.7597 -0.3390903 1.080972 
1 1 1   25   12    4 o   16.421   0.5540  271.272   18.194  272.676   25.847  269.892   25.614   16.463   0.7850   16.379   0.7819 0.8386040E-01 1.108012 
1 1 1   25   12    5 o   22.254   0.5411  498.109   24.076  482.590   33.863  513.973   34.237   21.902   0.7731   22.606   0.7573 -0.7036743 1.082155 
1 1 1   25   12    6 o   10.637   0.6687  114.210   14.171  101.342   19.787  127.758   20.304   10.017   0.9877   11.257   0.9019 -1.239242 1.337462 
1 1 1   25   12    7 o   20.881   0.5417  438.664   22.624  436.162   31.923  441.188   32.069   20.821   0.7666   20.941   0.7657 -0.1197701 1.083483 
1 1 1   25   12    8 o   6.4277   1.0004   44.325   12.536   36.304   18.279   51.447   17.224   5.8469   1.5413   7.0085   1.2758 -1.161600 2.000819 
1 1 1   25   12    9 o   6.8044   0.9583   48.773   12.580   44.075   17.550   53.738   18.041   6.4509   1.4004   7.1580   1.3084 -0.7071543 1.916549 
1 1 1   25   12   10 o   5.7152   1.0594   34.719   12.264   36.302   17.061   33.028   17.639   5.8443   1.4630   5.5861   1.5326 0.2582569 2.118824 
1 1 1   25   12   11 o   19.403   0.5574  378.992   21.611  357.060   30.281  401.760   30.852   18.828   0.8042   19.978   0.7722 -1.149366 1.114859 
1 1 1   25   12   12 o   3.3524   1.0032   0.5086   11.699  -3.7885   16.179   5.2172   16.936   3.0905   1.3578   3.6143   1.4772 -0.5237591 2.006451 
1 1 1   25   12   13 o   18.995   0.5660  363.551   21.496  356.243   30.457  370.805   30.344   18.803   0.8099   19.187   0.7908 -0.3838425 1.131918 
1 1 1   25   12   14 o   18.549   0.5690  347.071   21.081  367.227   29.780  326.826   29.846   19.094   0.7798   18.005   0.8288 1.089338 1.138020 
1 1 1   25   12   15 o   9.1079   0.7960   84.303   14.416   72.865   20.055   96.532   20.737   8.4607   1.1852   9.7551   1.0629 -1.294343 1.591975 
1 1 1   25   12   16 o   14.885   0.6140  224.239   18.237  238.676   25.586  209.328   26.002   15.379   0.8319   14.391   0.9035 0.9882278 1.228098 
1 1 1   25   12   17 o   4.5139   1.2077   11.199   14.740   2.0252   18.120   29.143   25.342   3.5443   1.4946   5.4835   1.8974 -1.939171 2.415326 
1 1 1   25   12   18 o   15.371   0.7401  240.288   21.493  240.658   26.410  239.563   36.984   15.429   0.8558   15.312   1.2077 0.1169920 1.480195 
1 1 1   25   12   19 o   4.5347   1.2377   8.2490   17.295   30.866   25.553 -10.8677   23.493   5.5720   1.9063   3.4973   1.5792 2.074751 2.475456 
1 1 1   25   12   20 o   9.3992   1.0853   91.722   20.374   92.910   29.653   90.659   28.042   9.4488   1.5691   9.3495   1.4996 0.9932518E-01 2.170505 
1 1 1   25   12   21 o   11.169   0.9921  126.926   22.161   0.0000   0.0000  126.926   22.161  ?   ?    11.169   0.9921      ?      ? 
1 1 1   25   12   22 o   8.2906   1.2254   70.737   20.318   0.0000   0.0000   70.737   20.318  ?   ?    8.2906   1.2254      ?      ? 
1 1 1   25   12   23 o   19.191   1.1885  379.968   45.617   0.0000   0.0000  379.968   45.617  ?   ?    19.191   1.1885      ?      ? 
1 1 1   25   12   24 o   10.672   1.1806  121.026   24.203  155.573   36.584   94.135   32.276   12.138   1.5070   9.2051   1.8177 2.932866 2.361134 
1 1 1   25   12   25 o   11.191   1.0528  132.563   23.467  131.831   31.774  133.441   34.808   11.185   1.4204   11.197   1.5543 -0.1182175E-01 2.105566 
1 1 1   25   12   26 o   15.278   0.8988  245.689   27.339  255.853   37.475  234.124   39.972   15.658   1.1967   14.899   1.3415 0.7592745 1.797662 
1 1 1   25   12   27 o   7.5921   1.2625   66.455   20.599   31.888   29.531   99.211   28.747   5.5682   2.0351   9.6160   1.4948 -4.047862 2.525053 
1 1 1   25   12   28 f   5.5376   1.2465   31.609   14.858   44.842   26.017   25.205   18.099   6.2281   1.9084   4.8471   1.6039 1.380923 2.492908 
1 1 1   25   12   29 o   3.2820   1.0295 -14.1463   13.855   12.095   22.556 -30.0476   17.558   4.2235   1.7129   2.3405   1.1427 1.883082 2.059096 
1 1 1   25   12   30 o   11.370   0.7193  135.350   16.346  141.079   23.673  130.130   22.597   11.598   1.0205   11.142   1.0140 0.4558554 1.438653 
1 1 1   25   12   31 o   7.2831   1.0075   60.823   14.266   49.337   20.670   71.274   19.716   6.4549   1.6073   8.1114   1.2153 -1.656488 2.015005 
1 1 1   25   12   32 o   3.2324   0.9637  -2.4637   12.124 -23.3273   17.946   15.055   16.444   2.4977   1.2042   3.9671   1.5050 -1.469366 1.927427 
1 1 1   25   12   33 o   3.8441   1.0534   11.812   12.425  -1.0708   18.240   22.963   16.971   3.2087   1.4242   4.4795   1.5525 -1.270864 2.106795 
1 1 1   25   12   34 o   3.5856   1.0358   5.7206   12.877 -10.2175   18.512   20.663   17.925   2.8752   1.3360   4.2960   1.5832 -1.420799 2.071583 
1 1 1   25   12   35 o   4.6631   1.1064   25.429   13.009   12.278   17.961   39.942   18.868   3.7392   1.5240   5.5870   1.6042 -1.847780 2.212719 
1 1 1   25   13    0 o   14.238   0.7284  215.750   18.964  175.646   32.701  236.072   23.278   13.154   1.2429   15.322   0.7596 -2.167143 1.456705 
1 1 1   25   13    1 o   30.907   0.5583  961.023   34.510  977.799   49.119  944.670   48.495   31.174   0.7878   30.640   0.7914 0.5334911 1.116666 
1 1 1   25   13    2 o   35.580   0.5816  1274.85   41.348  1207.26   58.221  1343.63   58.732   34.622   0.8408   36.537   0.8037 -1.914249 1.163157 
1 1 1   25   13    3 o   26.246   0.5390  692.977   28.254  645.839   39.658  741.561   40.262   25.335   0.7827   27.156   0.7413 -1.821260 1.078011 
1 1 1   25   13    4 o   11.203   0.6384  126.536   14.300  131.030   20.363  122.163   20.086   11.401   0.8931   11.006   0.9125 0.3944530 1.276807 
1 1 1   25   13    5 o   12.252   0.6158  151.232   15.087  147.163   21.132  155.463   21.546   12.083   0.8744   12.420   0.8674 -0.3368921 1.231656 
1 1 1   25   13    6 o   6.0034   0.9524   38.266   12.184   14.527   17.312   61.561   17.150   4.2106   1.5551   7.7963   1.0999 -3.585687 1.904765 
1 1 1   25   13    7 o   13.505   0.5951  183.692   16.069  179.100   22.467  188.502   22.992   13.332   0.8426   13.677   0.8405 -0.3457460 1.190157 
1 1 1   25   13    8 o   10.366   0.6947  108.551   14.400  106.570   20.145  110.620   20.592   10.269   0.9808   10.462   0.9841 -0.1929474 1.389420 
1 1 1   25   13    9 o   2.9066   0.9211  -6.8314   11.081  -4.9015   15.615  -8.7887   15.726   2.9822   1.3210   2.8309   1.2839 0.1512749 1.842120 
1 1 1   25   13   10 o   22.297   0.5482  500.407   24.441  494.080   34.181  507.026   34.962   22.154   0.7715   22.441   0.7790 -0.2869110 1.096338 
1 1 1   25   13   11 o   18.099   0.5650  329.963   20.450  331.989   28.849  327.916   28.993   18.155   0.7945   18.042   0.8035 0.1131763 1.129973 
1 1 1   25   13   12 o   18.747   0.5712  354.184   21.402  371.356   30.391  337.291   30.144   19.201   0.7914   18.293   0.8239 0.9073734 1.142425 
1 1 1   25   13   13 o   23.926   0.5556  576.500   26.575  551.886   37.239  602.044   37.936   23.403   0.7956   24.448   0.7758 -1.044903 1.111257 
1 1 1   25   13   14 o   17.969   0.5780  325.670   20.768  316.934   29.298  334.493   29.443   17.725   0.8264   18.213   0.8083 -0.4878216 1.156008 
1 1 1   25   13   15 o   10.849   0.7074  119.467   15.282  106.014   21.471  133.281   21.757   10.222   1.0502   11.477   0.9479 -1.254741 1.414734 
1 1 1   25   13   16 f   16.134   0.6956  254.602   21.616  232.207   26.685  297.345   36.865   15.159   0.8802   17.109   1.0773 -1.950546 1.391169 
1 1 1   25   13   17 o   23.877   0.6771  577.769   30.787  577.507   38.128  578.259   52.191   23.919   0.7970   23.836   1.0948 0.8300400E-01 1.354196 
1 1 1   25   13   18 o   11.370   0.9753  134.318   21.954  117.069   31.765  150.092   30.378   10.636   1.4933   12.103   1.2549 -1.467055 1.950583 
1 1 1   25   13   19 o   15.253   0.8586  238.299   26.187  233.197   37.108  243.360   36.960   15.085   1.2299   15.420   1.1984 -0.3346395 1.717253 
1 1 1   25   13   20 o   7.6334   1.8390   64.002   27.743   0.0000   0.0000   64.002   27.743  ?   ?    7.6334   1.8390      ?      ? 
1 1 1   25   13   21 o   9.2555   1.1422   87.785   21.144   0.0000   0.0000   87.785   21.144  ?   ?    9.2555   1.1422      ?      ? 
1 1 1   25   13   22 o   4.8229   1.6081   23.678   18.180   0.0000   0.0000   23.678   18.180  ?   ?    4.8229   1.6081      ?      ? 
1 1 1   25   13   23 o   12.074   1.4726  153.402   35.560   0.0000   0.0000  153.402   35.560  ?   ?    12.074   1.4726      ?      ? 
1 1 1   25   13   24 o   4.2280   1.2053  -0.6994   18.291 -32.7968   26.486   28.564   25.290   3.1228   1.4944   5.3332   1.8916 -2.210392 2.410681 
1 1 1   25   13   25 o   11.100   1.0474  131.481   23.154  118.892   32.861  143.892   32.629   10.535   1.5597   11.666   1.3985 -1.131107 2.094823 
1 1 1   25   13   26 o   4.0100   1.1440  -0.6787   14.904 -16.6690   18.647   27.610   24.802   2.8108   1.3175   5.2092   1.8705 -2.398438 2.287930 
1 1 1   25   13   27 o   3.7708   1.1557  -2.0133   15.356  -8.8794   18.822   11.651   26.553   3.0755   1.3986   4.4661   1.8403 -1.390607 2.311460 
1 1 1   25   13   28 o   2.4090   0.8230 -25.4448   12.111 -33.3971   17.978 -18.8383   16.387   2.3147   1.1356   2.5033   1.1917 -0.1885996 1.646083 
1 1 1   25   13   29 o   3.0950   0.9668  -5.9250   12.414 -19.5727   18.160   6.0483   17.009   2.6509   1.2598   3.5391   1.4669 -0.8881297 1.933633 
1 1 1   25   13   30 o   4.8187   1.0961   24.493   12.935   39.988   18.744   10.406   17.872   5.8428   1.5703   3.7945   1.5297 2.048366 2.192211 
1 1 1   25   13   31 f   7.6428   0.9690   66.305   14.290   54.624   20.523   77.297   19.908   6.8283   1.5395   8.4573   1.1770 -1.629022 1.937901 
1 1 1   25   13   32 o   8.1625   0.8680   73.364   14.083   69.785   20.702   76.447   19.214   7.9290   1.3055   8.3959   1.1443 -0.4668245 1.735962 
1 1 1   25   13   33 o   5.3219   1.0926   33.381   12.973   49.466   19.174   19.803   17.617   6.3961   1.5211   4.2477   1.5688 2.148466 2.185128 
1 1 1   25   13   34 o   3.5199   1.0317   6.0273   12.602   18.093   17.809  -6.0715   17.834   4.0985   1.5635   2.9412   1.3466 1.157396 2.063444 
1 1 1   25   14    0 o   29.789   0.6809  907.952   38.007  859.943   65.616  932.193   46.626   29.138   1.1260   30.441   0.7658 -1.303659 1.361730 
1 1 1   25   14    1 o   11.437   0.7457  128.298   16.277  145.561   28.233  119.702   19.921   11.980   1.1783   10.894   0.9143 1.085678 1.491434 
1 1 1   25   14    2 o   10.001   0.8642  102.764   16.121   98.136   28.118  105.030   19.676   9.8027   1.4342   10.199   0.9645 -0.3967590 1.728355 
1 1 1   25   14    3 o   4.8255   1.1616   22.796   13.103   13.922   24.198   26.478   15.586   4.6152   1.8058   5.0358   1.4616 -0.4205680 2.323188 
1 1 1   25   14    4 o   10.320   0.8583  113.724   16.226   93.164   27.919  124.210   19.939   9.5437   1.4627   11.097   0.8984 -1.553532 1.716550 
1 1 1   25   14    5 o   13.093   0.7522  176.541   18.340  165.022   31.911  182.223   22.411   12.738   1.2526   13.448   0.8332 -0.7102871 1.504380 
1 1 1   25   14    6 o   3.3414   0.9495  -5.7071   11.366   17.879   16.930 -25.0600   15.335   4.4161   1.5495   2.2667   1.0977 2.149400 1.898934 
1 1 1   25   14    7 o   17.276   0.5692  300.619   19.660  300.374   28.196  300.852   27.428   17.268   0.8164   17.285   0.7934 -0.1723480E-01 1.138428 
1 1 1   25   14    8 o   5.8324   1.0585   36.112   12.531   29.050   17.607   43.359   17.837   5.2739   1.5600   6.3908   1.4311 -1.116882 2.117004 
1 1 1   25   14    9 o   17.119   0.5615  295.157   19.225  297.721   27.183  292.591   27.194   17.194   0.7905   17.044   0.7978 0.1498756 1.123098 
1 1 1   25   14   10 o   20.719   0.5484  432.270   22.724  432.847   31.967  431.680   32.308   20.734   0.7709   20.704   0.7802 0.2970695E-01 1.096827 
1 1 1   25   14   11 o   16.449   0.5733  272.709   18.857  276.178   26.482  269.141   26.857   16.557   0.7997   16.341   0.8218 0.2156734 1.146682 
1 1 1   25   14   12 o   23.570   0.5558  559.891   26.196  568.450   36.830  551.127   37.268   23.755   0.7752   23.386   0.7968 0.3695774 1.111686 
1 1 1   25   14   13 o   15.106   0.6052  230.495   18.255  214.890   25.718  246.341   25.915   14.586   0.8816   15.626   0.8293 -1.039925 1.210325 
1 1 1   25   14   14 o   8.6515   0.8454   75.810   14.471   92.435   21.327   61.622   19.701   9.5355   1.1183   7.7675   1.2682 1.767983 1.690795 
1 1 1   25   14   15 o   10.377   0.7747  109.052   15.909  132.165   23.295   88.849   21.779   11.415   1.0203   9.3394   1.1660 2.075832 1.549396 
1 1 1   25   14   16 o   14.322   0.7577  210.205   20.873  214.611   26.319  202.737   34.265   14.561   0.9038   14.084   1.2165 0.4772730 1.515448 
1 1 1   25   14   17 o   4.8761   1.3139   18.744   17.768   15.108   26.876   21.567   23.682   4.7941   1.8947   4.9581   1.8209 -0.1640353 2.627795 
1 1 1   25   14   18 o   14.563   0.8572  217.477   24.925  210.270   35.899  224.183   34.633   14.318   1.2536   14.808   1.1694 -0.4901667 1.714321 
1 1 1   25   14   19 o   5.7561   1.3291   34.290   17.991   24.158   26.384   43.096   24.597   5.2077   1.9205   6.3044   1.8379 -1.096720 2.658226 
1 1 1   25   14   20 o   4.3531   1.5741   17.036   17.600   0.0000   0.0000   17.036   17.600  ?   ?    4.3531   1.5741      ?      ? 
1 1 1   25   14   21 o   7.3197   1.3952   57.443   19.679   0.0000   0.0000   57.443   19.679  ?   ?    7.3197   1.3952      ?      ? 
1 1 1   25   14   22 f   10.602   1.0651  115.439   22.584   0.0000   0.0000  115.439   22.584  ?   ?    10.602   1.0651      ?      ? 
1 1 1   25   14   23 o   9.6692   1.7508  103.196   32.610   0.0000   0.0000  103.196   32.610  ?   ?    9.6692   1.7508      ?      ? 
1 1 1   25   14   24 o   8.0172   1.1493   67.402   17.362   55.195   21.718   89.015   28.899   7.0624   1.5774   8.9721   1.6720 -1.909627 2.298635 
1 1 1   25   14   25 o   10.257   0.9474  111.468   18.433  112.230   22.828  110.042   31.249   10.398   1.0977   10.116   1.5445 0.2816544 1.894829 
1 1 1   25   14   26 o   8.1864   1.1888   87.183   18.601  113.831   23.107   38.131   31.350   10.456   1.1049   5.9166   2.1053 4.539684 2.377661 
1 1 1   25   14   27 o   7.5365   1.1690   61.370   16.746   50.601   21.016   80.098   27.715   6.6845   1.5943   8.3885   1.7100 -1.704000 2.337914 
1 1 1   25   14   28 o   7.5585   1.0081   64.879   14.618   43.432   20.992   85.066   20.366   6.1323   1.6676   8.9847   1.1334 -2.852426 2.016301 
1 1 1   25   14   29 o   6.7358   1.0295   52.499   13.791   36.796   20.169   66.286   18.899   5.6065   1.6722   7.8651   1.2014 -2.258651 2.059043 
1 1 1   25   14   30 o   4.5097   1.1357   22.090   12.918   20.192   19.037   23.711   17.588   4.4102   1.6304   4.6092   1.5814 -0.1990194 2.271341 
1 1 1   25   14   31 o   3.1590   0.9897  -2.1914   12.344   2.7585   18.645  -6.0535   16.469   3.4322   1.4833   2.8858   1.3107 0.5464015 1.979429 
1 1 1   25   14   32 o   4.8216   0.9370   18.531   12.654   56.606   18.719 -13.5130   17.173   6.9728   1.3911   2.6704   1.2557 4.302346 1.873989 
1 1 1   25   14   33 o   6.3568   1.0485   49.566   13.872   67.071   19.314   30.916   19.936   7.7262   1.2499   4.9874   1.6839 2.738826 2.097081 
1 1 1   25   14   34 o   8.6342   0.8786   85.289   15.066   94.924   21.220   75.496   21.393   9.2016   1.1531   8.0668   1.3260 1.134743 1.757198 
1 1 1   25   15    0 o   4.8597   1.0741   22.650   11.743   32.824   18.069   15.209   15.452   5.5760   1.5593   4.1434   1.4777 1.432549 2.148250 
1 1 1   25   15    1 o   40.664   0.6133  1667.15   49.866  1613.36   70.360  1721.43   70.682   40.000   0.8795   41.328   0.8551 -1.327412 1.226699 
1 1 1   25   15    2 o   11.965   0.6097  144.992   14.516  154.521   20.022  134.433   21.076   12.387   0.8082   11.542   0.9130 0.8443899 1.219322 
1 1 1   25   15    3 o   20.181   0.6740  418.386   25.264  391.720   44.203  431.324   30.788   19.656   1.1244   20.706   0.7435 -1.049395 1.347964 
1 1 1   25   15    4 o   7.2357   1.0713   58.704   14.335   43.191   24.972   66.330   17.508   6.3790   1.8496   8.0924   1.0817 -1.713416 2.142680 
1 1 1   25   15    5 o   5.9151   1.1304   39.497   14.114   21.346   23.924   49.187   17.480   4.9942   1.8308   6.8360   1.3264 -1.841875 2.260745 
1 1 1   25   15    6 o   5.2447   1.1654   20.490   13.580   48.851   24.851   8.4149   16.215   6.7493   1.8056   3.7400   1.4737 3.009314 2.330703 
1 1 1   25   15    7 o   8.4655   0.9347   67.352   14.783   99.086   26.233   52.586   17.895   9.8556   1.3309   7.0755   1.3129 2.780088 1.869454 
1 1 1   25   15    8 o   10.753   0.8473  116.762   16.906  119.623   30.317  115.470   20.366   10.816   1.4016   10.690   0.9526 0.1255999 1.694623 
1 1 1   25   15    9 o   16.354   0.7322  273.711   21.989  263.215   39.539  278.411   26.457   16.083   1.2292   16.624   0.7957 -0.5415630 1.464302 
1 1 1   25   15   10 o   5.4064   1.2815   27.397   14.750   31.779   29.513   25.937   17.029   5.7971   2.0448   5.0156   1.5452 0.7815704 2.562987 
1 1 1   25   15   11 o   8.1841   0.9367   73.192   14.102   42.849   20.190  102.098   19.705   6.3247   1.5961   10.044   0.9810 -3.718859 1.873441 
1 1 1   25   15   12 f   15.780   0.7156  254.045   21.383  247.053   36.404  257.728   26.422   15.578   1.1684   15.982   0.8266 -0.4036922 1.431235 
1 1 1   25   15   13 o   6.3386   1.2035   45.285   15.389   31.516   27.354   51.661   18.614   5.6926   1.9711   6.9846   1.3815 -1.291981 2.407038 
1 1 1   25   15   14 o   18.427   0.7094  344.800   24.534  342.818   42.759  345.772   29.956   18.343   1.1656   18.511   0.8092 -0.1680965 1.418889 
1 1 1   25   15   15 o   11.191   0.8288  123.246   17.745  143.635   30.733  113.048   21.734   11.835   1.2984   10.548   1.0303 1.286699 1.657501 
1 1 1   25   15   16 o   3.9340   1.1122  -5.5922   16.186 -40.5732   23.637   25.296   22.211   2.7513   1.3394   5.1167   1.7759 -2.365398 2.224411 
1 1 1   25   15   17 o   9.3653   1.4778   90.854   27.680   0.0000   0.0000   90.854   27.680  ?   ?    9.3653   1.4778      ?      ? 
1 1 1   25   15   18 o   8.5981   1.6434   79.668   27.229   0.0000   0.0000   79.668   27.229  ?   ?    8.5981   1.6434      ?      ? 
1 1 1   25   15   19 o   5.5083   1.3317   30.528   17.627   32.411   25.543   28.815   24.355   5.6338   1.9060   5.3828   1.8602 0.2509594 2.663312 
1 1 1   25   15   20 o   17.439   0.8417  308.686   29.357   0.0000   0.0000  308.686   29.357  ?   ?    17.439   0.8417      ?      ? 
1 1 1   25   15   21 o   5.5748   1.6375   33.800   19.461   0.0000   0.0000   33.800   19.461  ?   ?    5.5748   1.6375      ?      ? 
1 1 1   25   15   22 o   7.6942   1.2402   61.512   19.085   0.0000   0.0000   61.512   19.085  ?   ?    7.6942   1.2402      ?      ? 
1 1 1   25   15   23 o   5.5502   1.9577   31.812   27.050   0.0000   0.0000   31.812   27.050  ?   ?    5.5502   1.9577      ?      ? 
1 1 1   25   15   24 o   6.0139   1.2698   41.637   16.726   48.721   21.400   30.516   26.812   6.5900   1.6322   5.4377   1.9457 1.152305 2.539648 
1 1 1   25   15   25 o   4.1858   1.1888   11.349   15.520   19.215   18.968  -4.5830   26.995   4.4834   1.6322   3.8881   1.7289 0.5952592 2.377592 
1 1 1   25   15   26 o   6.5443   1.2596   49.466   16.338   50.386   19.891   47.560   28.645   6.7070   1.5182   6.3816   2.0103 0.3254733 2.519201 
1 1 1   25   15   27 o   11.446   0.8792  135.466   19.250  126.750   23.674  152.477   33.072   11.003   1.0758   11.890   1.3908 -0.8872185 1.758309 
1 1 1   25   15   28 o   6.4445   1.0391   46.048   13.786   67.171   20.306   27.987   18.776   7.8967   1.2857   4.9924   1.6328 2.904317 2.078201 
1 1 1   25   15   29 o   4.1745   1.1034   17.128   12.338   18.774   18.494   15.808   16.564   4.3086   1.6041   4.0404   1.5154 0.2681856 2.206721 
1 1 1   25   15   30 o   4.2726   1.0717   16.156   12.550   32.832   18.454   1.8049   17.119   5.2653   1.6062   3.2799   1.4193 1.985495 2.143426 
1 1 1   25   15   31 o   3.4536   1.0024   4.6389   11.949  -8.6659   17.249   16.914   16.568   2.8453   1.3106   4.0620   1.5171 -1.216712 2.004870 
1 1 1   25   15   32 o   7.2451   0.9875   61.115   13.719   65.963   20.704   57.319   18.318   7.4745   1.4372   7.0157   1.3546 0.4588046 1.974914 
1 1 1   25   15   33 o   5.1385   1.1519   33.617   13.353   36.910   18.685   30.181   19.089   5.3865   1.6102   4.8906   1.6478 0.4959273 2.303847 
1 1 1   25   16    0 o   21.588   0.5396  467.979   23.271  491.924   33.917  446.681   31.987   22.108   0.7671   21.068   0.7591 1.039770 1.079212 
1 1 1   25   16    1 o   9.4699   0.7041   92.103   13.055   71.430   18.612  112.126   18.317   8.3948   1.1086   10.545   0.8685 -2.150320 1.408266 
1 1 1   25   16    2 o   11.066   0.6347  123.491   14.043  126.679   20.111  120.456   19.619   11.205   0.8974   10.926   0.8978 0.2787600 1.269364 
1 1 1   25   16    3 o   19.582   0.5366  385.872   21.010  398.958   29.906  373.119   29.522   19.911   0.7510   19.253   0.7667 0.6581192 1.073210 
1 1 1   25   16    4 o   24.307   0.5414  594.786   26.316  588.147   37.337  601.341   37.098   24.170   0.7724   24.443   0.7589 -0.2724457 1.082790 
1 1 1   25   16    5 o   33.999   0.5837  1164.27   39.660  1227.16   56.781  1104.36   55.419   34.899   0.8135   33.100   0.8372 1.799526 1.167309 
1 1 1   25   16    6 o   19.853   0.5615  396.307   22.271  413.002   32.395  381.345   30.668   20.248   0.8000   19.458   0.7880 0.7893677 1.122918 
1 1 1   25   16    7 o   19.972   0.5628  401.419   22.450  409.305   32.764  394.440   30.824   20.154   0.8129   19.791   0.7788 0.3631210 1.125693 
1 1 1   25   16    8 o   6.2288   1.0019   30.080   14.073   80.846   24.036   3.5989   17.360   8.8950   1.3511   3.5626   1.4798 5.332401 2.003790 
1 1 1   25   16    9 o   7.4173   1.2289   56.050   18.230   0.0000   0.0000   56.050   18.230  ?   ?    7.4173   1.2289      ?      ? 
1 1 1   25   16   10 o   22.946   0.7786  530.707   35.733   0.0000   0.0000  530.707   35.733  ?   ?    22.946   0.7786      ?      ? 
1 1 1   25   16   11 o   21.832   0.7845  480.533   34.255   0.0000   0.0000  480.533   34.255  ?   ?    21.832   0.7845      ?      ? 
1 1 1   25   16   12 o   9.6999   1.0813   95.578   20.978   0.0000   0.0000   95.578   20.978  ?   ?    9.6999   1.0813      ?      ? 
1 1 1   25   16   13 o   13.804   0.8774  192.678   24.224   0.0000   0.0000  192.678   24.224  ?   ?    13.804   0.8774      ?      ? 
1 1 1   25   16   14 o   15.297   0.7707  232.358   21.759  253.781   39.982  223.342   25.936   15.736   1.2704   14.858   0.8728 0.8783083 1.541344 
1 1 1   25   16   15 o   4.4943   1.2768   11.215   15.293   15.433   31.780   9.9440   17.445   5.0814   2.0429   3.9072   1.5321 1.174238 2.553552 
1 1 1   25   16   16 o   2.9632   1.0101 -35.7024   17.619 -56.1341   29.616 -24.5094   21.921   2.9766   1.4597   2.9498   1.3966 0.2682996E-01 2.020255 
1 1 1   25   16   17 o   5.0733   1.2248   25.509   15.270   32.341   19.906   15.740   23.803   5.5149   1.6650   4.6316   1.7969 0.8833094 2.449694 
1 1 1   25   16   18 o   12.513   0.9376  163.040   23.261  147.369   34.014  176.805   31.881   11.911   1.4278   13.114   1.2155 -1.202912 1.875134 
1 1 1   25   16   19 o   14.086   1.2408  204.957   34.955   0.0000   0.0000  204.957   34.955  ?   ?    14.086   1.2408      ?      ? 
1 1 1   25   16   20 o   10.160   1.0480  105.913   21.296   0.0000   0.0000  105.913   21.296  ?   ?    10.160   1.0480      ?      ? 
1 1 1   25   16   21 o   13.615   0.8987  189.174   24.471   0.0000   0.0000  189.174   24.471  ?   ?    13.615   0.8987      ?      ? 
1 1 1   25   16   22 o   4.7813   1.5936   23.702   17.855   0.0000   0.0000   23.702   17.855  ?   ?    4.7813   1.5936      ?      ? 
1 1 1   25   16   23 o   5.4606   1.9862   30.243   28.081   0.0000   0.0000   30.243   28.081  ?   ?    5.4606   1.9862      ?      ? 
1 1 1   25   16   24 o   3.3297   1.0662  -9.3250   15.413  -0.1092   19.180 -26.1268   25.897   3.4604   1.4999   3.1990   1.5156 0.2613425 2.132336 
1 1 1   25   16   25 o   3.2097   1.0186  -9.5287   14.423   4.1019   18.163 -32.7915   23.728   3.5599   1.4985   2.8596   1.3801 0.7003179 2.037241 
1 1 1   25   16   26 o   6.7373   1.2642   52.923   16.743   53.489   20.509   51.792   28.989   6.8863   1.5289   6.5883   2.0138 0.2979932 2.528419 
1 1 1   25   16   27 o   10.685   0.8877  114.221   18.207   94.889   22.246  153.451   31.690   9.4498   1.1770   11.921   1.3292 -2.471011 1.775438 
1 1 1   25   16   28 o   3.5931   0.9870   4.0791   12.121 -18.9297   18.028   23.060   16.374   2.6314   1.2519   4.5547   1.5262 -1.923294 1.973919 
1 1 1   25   16   29 o   4.4316   1.1211   20.695   13.107   11.069   19.484   28.652   17.715   3.8998   1.5881   4.9635   1.5828 -1.063632 2.242167 
1 1 1   25   16   30 o   2.5021   0.8362 -14.3025   10.980 -15.6104   16.296 -13.2150   14.859   2.5376   1.2023   2.4666   1.1624 0.7104135E-01 1.672303 
1 1 1   25   16   31 o   3.0751   0.9413  -5.3171   11.564   13.508   17.208 -20.8208   15.616   3.8425   1.5169   2.3077   1.1152 1.534827 1.882683 
1 1 1   25   16   32 o   6.1830   1.0854   47.626   13.687   60.250   19.286   34.815   19.428   7.1248   1.4034   5.2412   1.6561 1.883521 2.170712 
1 1 1   25   16   33 o   3.9393   1.0981   14.934   13.419   23.893   17.851   3.2951   20.347   4.4345   1.5875   3.4442   1.5176 0.9903164 2.196238 
1 1 1   25   17    0 o   29.433   0.5573  870.749   32.768  930.592   47.415  816.037   45.337   30.401   0.7798   28.464   0.7964 1.936768 1.114612 
1 1 1   25   17    1 o   13.009   0.5962  170.718   15.490  168.527   22.443  172.711   21.406   12.926   0.8681   13.092   0.8175 -0.1658211 1.192462 
1 1 1   25   17    2 o   22.589   0.5392  513.477   24.349  534.641   34.791  493.159   34.089   23.047   0.7548   22.132   0.7701 0.9150810 1.078333 
1 1 1   25   17    3 o   2.7331   0.8780 -10.7818   10.818 -20.8484   15.854  -2.0099   14.799   2.4381   1.1638   3.0281   1.3150 -0.5900211 1.756046 
1 1 1   25   17    4 o   11.080   0.8126  115.727   16.670  148.788   31.398  102.750   19.671   12.080   1.2996   10.081   0.9757 1.998790 1.625106 
1 1 1   25   17    5 o   11.628   0.8035  124.423   17.452  175.261   32.603  104.007   20.661   13.119   1.2426   10.136   1.0192 2.983116 1.607071 
1 1 1   25   17    6 o   11.821   0.8782  149.486   18.452  125.970   33.692  159.562   22.053   11.069   1.5219   12.573   0.8770 -1.503973 1.756471 
1 1 1   25   17    7 o   10.425   0.8795  104.050   16.764  127.773   32.067   95.128   19.666   11.159   1.4368   9.6906   1.0147 1.468681 1.758943 
1 1 1   25   17    8 o   26.317   0.6721  703.787   33.391  691.415   57.355  710.130   41.068   26.089   1.0992   26.545   0.7736 -0.4551392 1.344114 
1 1 1   25   17    9 o   3.6217   1.0741   2.9392   13.056  -3.7936   21.193   7.0575   16.575   3.5632   1.5600   3.6802   1.4768 -0.1170275 2.148176 
1 1 1   25   17   10 o   28.508   0.5647  820.157   32.176  798.371   45.856  841.286   45.159   28.130   0.8151   28.887   0.7817 -0.7564049 1.129304 
1 1 1   25   17   11 o   13.671   0.6358  187.890   17.330  207.297   25.658  171.607   23.501   14.317   0.8961   13.025   0.9021 1.291647 1.271522 
1 1 1   25   17   12 o   9.1640   0.8226   87.751   14.692   72.419   22.044  100.006   19.708   8.4014   1.3120   9.9266   0.9927 -1.525292 1.645188 
1 1 1   25   17   13 o   15.355   0.6165  239.893   18.821  215.935   27.080  262.277   26.176   14.597   0.9276   16.112   0.8123 -1.515202 1.232990 
1 1 1   25   17   14 o   7.8388   1.1724   58.784   16.356   87.015   31.731   48.570   19.087   8.9445   1.8353   6.7331   1.4595 2.211432 2.344883 
1 1 1   25   17   15 o   4.1856   1.2360   5.9201   14.922   9.6848   31.094   4.7937   17.009   4.7963   1.9853   3.5749   1.4730 1.221372 2.472088 
1 1 1   25   17   16 o   8.4030   1.3162   75.303   21.019   88.222   34.524   67.694   26.496   8.9266   1.9851   7.8793   1.7288 1.047331 2.632399 
1 1 1   25   17   17 o   11.886   1.0305  148.761   23.794  139.214   37.691  155.087   30.680   11.503   1.6383   12.269   1.2503 -0.7655802 2.060913 
1 1 1   25   17   18 o   10.196   1.4627  108.832   29.827   0.0000   0.0000  108.832   29.827  ?   ?    10.196   1.4627      ?      ? 
1 1 1   25   17   19 o   8.6437   1.6122   81.458   26.846   0.0000   0.0000   81.458   26.846  ?   ?    8.6437   1.6122      ?      ? 
1 1 1   25   17   20 f   10.974   0.9987  123.493   21.919   0.0000   0.0000  123.493   21.919  ?   ?    10.974   0.9987      ?      ? 
1 1 1   25   17   21 o   3.5239   1.4652   4.5440   17.045   0.0000   0.0000   4.5440   17.045  ?   ?    3.5239   1.4652      ?      ? 
1 1 1   25   17   22 o   6.4038   1.5153   45.495   19.105   0.0000   0.0000   45.495   19.105  ?   ?    6.4038   1.5153      ?      ? 
1 1 1   25   17   23 o   8.5323   1.2403   82.270   20.453   85.941   29.395   78.825   28.476   8.7258   1.7453   8.3387   1.7626 0.3870354 2.480514 
1 1 1   25   17   24 o   4.3087   1.2289   11.561   15.729   7.5820   19.568   18.827   26.442   3.8381   1.5805   4.7792   1.8823 -0.9410658 2.457863 
1 1 1   25   17   25 o   9.7301   0.9238   95.457   17.460   77.191   21.796  128.169   29.168   8.5154   1.2798   10.945   1.3325 -2.429407 1.847549 
1 1 1   25   17   26 o   4.2309   1.2088   11.843   15.133   8.0072   18.642   19.255   25.913   3.7559   1.5442   4.7060   1.8602 -0.9500451 2.417622 
1 1 1   25   17   27 o   7.7018   1.1671   72.932   16.916   81.449   20.857   56.562   28.915   8.6976   1.1990   6.7061   2.0027 1.991521 2.334190 
1 1 1   25   17   28 o   8.8824   0.8311   84.702   14.711   95.250   21.677   75.697   20.029   9.4047   1.1525   8.3601   1.1979 1.044642 1.662246 
1 1 1   25   17   29 o   3.5841   1.0527   7.5909   12.425   7.7131   17.491   7.4666   17.653   3.5852   1.4869   3.5830   1.4906 0.2220869E-02 2.105415 
1 1 1   25   17   30 o   4.9140   1.1395   28.630   13.476   18.105   19.133   38.991   18.983   4.1990   1.6160   5.6291   1.6068 -1.430104 2.278908 
1 1 1   25   17   31 f   3.7958   1.0918   3.3267   14.000 -13.6843   18.026   29.187   22.225   2.7219   1.2819   4.8697   1.7677 -2.147841 2.183579 
1 1 1   25   17   32 o   4.1333   1.1839   16.280   14.748   11.875   18.510   23.935   24.402   3.7387   1.5381   4.5278   1.8003 -0.7891250 2.367886 
1 1 1   25   18    0 o   10.847   0.8944  112.780   16.935  134.762   34.768  105.943   19.391   11.455   1.5176   10.239   0.9469 1.215903 1.788788 
1 1 1   25   18    1 o   10.948   0.7524  124.209   15.555  112.598   26.098  130.605   19.371   10.516   1.2409   11.380   0.8511 -0.8637428 1.504726 
1 1 1   25   18    2 o   17.390   0.6643  308.953   21.710  295.658   37.378  315.722   26.670   17.072   1.0947   17.708   0.7530 -0.6359825 1.328681 
1 1 1   25   18    3 o   15.726   0.6659  247.574   20.093  258.570   33.864  241.600   24.962   15.971   1.0602   15.482   0.8062 0.4886637 1.331869 
1 1 1   25   18    4 o   7.2134   1.1329   52.260   14.481   63.562   28.211   48.216   16.874   7.6610   1.8599   6.7658   1.2941 0.8952060 2.265831 
1 1 1   25   18    5 o   7.8939   0.9801   72.276   14.079   37.534   21.574   98.048   18.581   5.9426   1.7180   9.8452   0.9437 -3.902643 1.960138 
1 1 1   25   18    6 o   9.8206   0.8016  102.420   15.020   77.979   23.092  120.342   19.774   8.7302   1.3225   10.911   0.9061 -2.180791 1.603178 
1 1 1   25   18    7 o   18.935   0.5786  364.168   21.760  331.557   31.713  393.178   29.912   18.117   0.8752   19.754   0.7571 -1.636887 1.157271 
1 1 1   25   18    8 o   16.549   0.5820  276.334   19.244  277.336   27.845  275.418   26.625   16.575   0.8400   16.523   0.8057 0.5116844E-01 1.163918 
1 1 1   25   18    9 o   13.172   0.6420  176.310   16.827  165.270   24.561  186.076   23.101   12.773   0.9615   13.572   0.8511 -0.7991056 1.284037 
1 1 1   25   18   10 o   10.669   0.7244  115.140   15.423  123.311   22.729  108.166   20.997   11.017   1.0316   10.320   1.0173 0.6964445 1.448760 
1 1 1   25   18   11 o   4.7046   1.1012   20.855   12.567   31.347   18.082   11.053   17.478   5.4313   1.5736   3.9780   1.5407 1.453357 2.202310 
1 1 1   25   18   12 o   13.939   0.6284  196.433   17.502  203.764   25.437  189.842   24.118   14.184   0.8967   13.694   0.8806 0.4900560 1.256761 
1 1 1   25   18   13 o   4.8516   1.0449   21.717   13.216  -3.2689   19.694   42.185   17.825   3.4360   1.5041   6.2672   1.4508 -2.831145 2.089736 
1 1 1   25   18   14 o   14.633   0.6265  216.292   18.289  228.004   27.051  206.431   24.822   14.993   0.9021   14.273   0.8695 0.7198181 1.252930 
1 1 1   25   18   15 o   15.778   0.7361  258.052   22.390  271.313   28.586  237.006   36.014   16.356   0.8738   15.199   1.1848 1.157611 1.472162 
1 1 1   25   18   16 o   6.2117   1.2048   40.602   15.440   31.125   20.169   54.016   23.996   5.4138   1.6839   7.0096   1.7236 -1.595807 2.409645 
1 1 1   25   18   17 o   20.052   0.6663  386.293   25.823  321.346   31.887  510.059   44.018   17.765   0.8975   22.340   0.9852 -4.575401 1.332688 
1 1 1   25   18   18 o   8.5625   1.2258   80.873   20.269   92.097   29.215   70.455   28.145   9.1819   1.6516   7.9431   1.8118 1.238754 2.451596 
1 1 1   25   18   19 o   4.0760   1.5677   12.906   17.997   0.0000   0.0000   12.906   17.997  ?   ?    4.0760   1.5677      ?      ? 
1 1 1   25   18   20 o   9.8415   1.0451   99.842   20.570   0.0000   0.0000   99.842   20.570  ?   ?    9.8415   1.0451      ?      ? 
1 1 1   25   18   21 o   16.610   0.8439  282.034   28.034   0.0000   0.0000  282.034   28.034  ?   ?    16.610   0.8439      ?      ? 
1 1 1   25   18   22 o   4.4755   1.5934   19.716   17.959   0.0000   0.0000   19.716   17.959  ?   ?    4.4755   1.5934      ?      ? 
1 1 1   25   18   23 o   6.0156   1.9705   41.295   27.344   0.0000   0.0000   41.295   27.344  ?   ?    6.0156   1.9705      ?      ? 
1 1 1   25   18   24 o   13.703   0.9806  202.698   26.712  193.311   39.322  210.742   36.400   13.345   1.4733   14.061   1.2944 -0.7155561 1.961133 
1 1 1   25   18   25 o   12.865   1.0101  180.673   25.869  176.643   38.126  184.110   35.215   12.674   1.5041   13.055   1.3487 -0.3816681 2.020242 
1 1 1   25   18   26 o   7.6839   1.2980   68.205   21.606  112.732   32.758   33.916   28.746   9.9301   1.6494   5.4377   2.0047 4.492476 2.596066 
1 1 1   25   18   27 o   15.205   0.9379  252.993   28.083  314.542   41.323  200.169   38.282   17.028   1.2134   13.382   1.4304 3.646437 1.875713 
1 1 1   25   18   28 o   7.5622   1.3845   71.678   21.237   91.568   32.216   56.392   28.242   8.5176   1.9351   6.6068   1.9806 1.910776 2.769048 
1 1 1   25   18   29 o   5.2522   1.3675   32.329   18.610   45.684   29.967   23.944   23.743   5.8432   2.0606   4.6613   1.7985 1.181885 2.735027 
1 1 1   25   18   30 o   6.5208   1.2114   50.963   15.461   42.229   19.087   67.632   26.368   5.8316   1.5919   7.2101   1.8264 -1.378477 2.422828 
1 1 1   25   18   31 o   6.0581   0.9581   51.312   15.475   84.948   19.237 -10.3610   26.049   8.7540   1.0988   3.3622   1.5698 5.391743 1.916174 
1 1 1   25   19    0 o   21.102   0.6619  427.443   25.849  511.040   48.173  393.642   30.632   22.440   1.0734   19.764   0.7749 2.676071 1.323884 
1 1 1   25   19    1 f   12.330   0.6200  153.751   15.265  149.671   22.047  157.508   21.157   12.169   0.9059   12.492   0.8468 -0.3228664 1.240039 
1 1 1   25   19    2 o   12.612   0.6124  161.270   15.367  152.887   22.533  168.559   21.012   12.297   0.9162   12.927   0.8127 -0.6299648 1.224732 
1 1 1   25   19    3 o   2.7248   0.8817 -10.3244   10.802  -7.5794   15.618 -12.8419   14.957   2.8627   1.2906   2.5868   1.2017 0.2758427 1.763415 
1 1 1   25   19    4 o   20.769   0.5513  434.480   22.839  439.472   33.638  430.210   31.108   20.874   0.8058   20.664   0.7527 0.2098827 1.102643 
1 1 1   25   19    5 o   8.5121   0.8241   72.310   13.871   89.353   21.263   59.685   18.301   9.3718   1.1344   7.6523   1.1958 1.719551 1.648254 
1 1 1   25   19    6 o   16.505   0.5899  273.641   19.406  291.435   28.955  259.131   26.146   16.986   0.8523   16.024   0.8159 0.9623737 1.179858 
1 1 1   25   19    7 o   9.4633   0.7904   90.125   14.840   99.477   22.811   83.264   19.540   9.8783   1.1546   9.0483   1.0797 0.8299551 1.580805 
1 1 1   25   19    8 o   3.5223   1.0175   3.5764   11.879  -7.0171   17.814   12.059   15.940   3.1096   1.3920   3.9351   1.4844 -0.8254900 2.034966 
1 1 1   25   19    9 o   21.314   0.5523  458.840   23.524  453.093   33.877  464.192   32.689   21.181   0.7997   21.448   0.7621 -0.2676125 1.104667 
1 1 1   25   19   10 o   9.4401   0.7809   90.634   14.706   93.648   21.732   88.089   19.973   9.5796   1.1343   9.3006   1.0737 0.2789936 1.561887 
1 1 1   25   19   11 o   12.887   0.6516  167.693   16.760  181.362   24.636  155.916   22.867   13.374   0.9211   12.400   0.9221 0.9738331 1.303294 
1 1 1   25   19   12 o   7.0989   1.0111   53.405   13.817   60.249   20.640   47.848   18.599   7.5178   1.4249   6.6799   1.4349 0.8379054 2.022201 
1 1 1   25   19   13 o   13.976   0.6410  201.413   17.606  164.908   25.528  234.529   24.314   12.726   1.0030   15.226   0.7984 -2.500557 1.281984 
1 1 1   25   19   14 o   16.474   0.5931  274.528   19.511  296.152   28.242  254.783   26.987   17.096   0.8260   15.851   0.8513 1.245419 1.186123 
1 1 1   25   19   15 o   9.2805   0.9252   89.255   16.969   88.948   22.352   89.673   26.069   9.2871   1.2034   9.2738   1.4055 0.1333332E-01 1.850303 
1 1 1   25   19   16 o   7.6552   1.1331   65.926   16.668   75.337   21.438   51.540   26.504   8.5227   1.2577   6.7878   1.8851 1.734869 2.266160 
1 1 1   25   19   17 o   12.850   0.7849  166.909   19.736  155.254   25.075  185.887   31.997   12.302   1.0191   13.398   1.1941 -1.096157 1.569861 
1 1 1   25   19   18 o   7.9870   1.2693   71.592   19.785   68.232   28.320   74.796   27.651   7.7777   1.8479   8.1963   1.7406 -0.4186277 2.538582 
1 1 1   25   19   19 o   11.239   0.9941  129.971   22.346   0.0000   0.0000  129.971   22.346  ?   ?    11.239   0.9941      ?      ? 
1 1 1   25   19   20 o   17.149   0.8195  300.318   28.108   0.0000   0.0000  300.318   28.108  ?   ?    17.149   0.8195      ?      ? 
1 1 1   25   19   21 o   13.014   1.0024  175.026   26.089   0.0000   0.0000  175.026   26.089  ?   ?    13.014   1.0024      ?      ? 
1 1 1   25   19   22 o   2.7124   1.2870 -20.2797   18.809   0.0000   0.0000 -20.2797   18.809  ?   ?    2.7124   1.2870      ?      ? 
1 1 1   25   19   23 o   12.300   0.9715  164.157   23.331  204.466   33.225  124.946   32.769   13.910   1.1943   10.690   1.5328 3.220416 1.943097 
1 1 1   25   19   24 f   7.2963   1.1723   56.328   16.524   38.523   20.536   89.026   27.830   5.7655   1.6789   8.8272   1.6367 -3.061641 2.344659 
1 1 1   25   19   25 o   3.6962   1.1216   4.6631   14.506   8.1667   17.776  -2.3212   25.098   3.6694   1.5082   3.7230   1.6604 -0.5359769E-01 2.243112 
1 1 1   25   19   26 o   5.2072   1.2635   30.534   15.418   25.968   19.306   38.571   25.615   4.7905   1.6562   5.6238   1.9087 -0.8332701 2.527045 
1 1 1   25   19   27 o   4.3448   1.1466   19.103   14.195   28.012   17.926   4.1253   23.244   4.8970   1.5951   3.7925   1.6475 1.104566 2.293178 
1 1 1   25   19   28 o   5.6643   1.3631   42.110   19.803   22.423   31.284   55.273   25.581   4.7930   1.9883   6.5356   1.8651 -1.742591 2.726168 
1 1 1   25   19   29 o   4.0055   1.2099   10.623   15.874   11.038   30.008   10.462   18.705   4.2748   1.8643   3.7363   1.5427 0.5384290 2.419807 
1 1 1   25   19   30 o   5.2838   1.3132   37.149   16.597   35.812   30.936   37.689   19.667   5.1649   2.0354   5.4027   1.6599 -0.2378144 2.626421 
1 1 1   25   20    0 o   7.8730   1.0024   64.680   15.447   62.594   22.053   66.690   21.644   7.6765   1.4901   8.0694   1.3411 -0.3929310 2.004752 
1 1 1   25   20    1 o   15.546   0.6006  244.450   18.494  202.139   25.704  289.863   26.630   14.138   0.9090   16.954   0.7853 -2.816093 1.201289 
1 1 1   25   20    2 o   4.9522   1.0595   24.546   12.309   10.152   17.754   37.869   17.080   3.9517   1.5466   5.9527   1.4484 -2.001048 2.118956 
1 1 1   25   20    3 o   5.4833   1.0717   31.666   12.790   44.972   17.960   17.975   18.218   6.4935   1.4223   4.4730   1.6035 2.020531 2.143354 
1 1 1   25   20    4 o   5.8747   0.9747   35.845   13.878  -0.1482   20.341   67.194   18.983   3.6338   1.5596   8.1156   1.1696 -4.481760 1.949455 
1 1 1   25   20    5 o   22.860   0.5542  526.321   25.306  552.041   36.882  503.440   34.787   23.385   0.7886   22.334   0.7788 1.050528 1.108303 
1 1 1   25   20    6 o   13.706   0.6328  189.319   17.229  197.592   26.141  182.965   22.909   13.962   0.9361   13.451   0.8516 0.5110741 1.265521 
1 1 1   25   20    7 o   16.223   0.5944  265.511   19.249  275.512   28.308  256.912   26.251   16.503   0.8577   15.944   0.8232 0.5596218 1.188828 
1 1 1   25   20    8 o   16.579   0.5805  277.410   19.233  288.821   27.923  267.110   26.530   16.902   0.8260   16.256   0.8160 0.6455612 1.161093 
1 1 1   25   20    9 o   10.965   0.7056  122.988   15.366  113.237   22.482  131.535   21.050   10.542   1.0664   11.388   0.9242 -0.8463058 1.411143 
1 1 1   25   20   10 o   11.824   0.6762  142.762   15.883  134.473   23.438  149.799   21.598   11.493   1.0197   12.156   0.8884 -0.6633558 1.352400 
1 1 1   25   20   11 o   11.172   0.7006  126.242   15.581  144.885   22.974  110.366   21.201   11.937   0.9623   10.408   1.0185 1.528911 1.401218 
1 1 1   25   20   12 o   6.7752   1.0190   51.209   13.660   31.323   20.384   67.418   18.403   5.4393   1.6930   8.1112   1.1344 -2.671847 2.037905 
1 1 1   25   20   13 o   8.3068   0.8643   71.656   14.233   66.424   21.056   76.058   19.313   8.0057   1.3151   8.6079   1.1218 -0.6021881 1.728551 
1 1 1   25   20   14 o   3.5410   1.0502   2.7675   12.509   7.4455   18.896  -0.8820   16.690   3.8429   1.5643   3.2391   1.4016 0.6037505 2.100384 
1 1 1   25   20   15 o   11.523   0.8124  135.795   18.222  131.685   23.102  142.562   29.644   11.333   1.0193   11.714   1.2654 -0.3807220 1.624829 
1 1 1   25   20   16 o   17.335   0.6844  298.090   23.092  268.689   28.946  349.554   38.297   16.227   0.8919   18.443   1.0382 -2.216242 1.368714 
1 1 1   25   20   17 o   7.5686   1.2280   66.745   17.670   73.778   21.387   51.617   31.365   8.4047   1.2723   6.7324   2.1008 1.672323 2.456062 
1 1 1   25   20   18 o   8.4577   1.2712   74.483   21.310   46.175   27.115  120.213   34.463   6.3704   1.9476   10.545   1.6341 -4.174599 2.542351 
1 1 1   25   20   19 o   7.8332   1.4649   67.281   22.105   0.0000   0.0000   67.281   22.105  ?   ?    7.8332   1.4649      ?      ? 
1 1 1   25   20   20 o   10.644   1.4754  121.686   31.408   0.0000   0.0000  121.686   31.408  ?   ?    10.644   1.4754      ?      ? 
1 1 1   25   20   21 o   4.0563   1.7341   4.4476   24.970   0.0000   0.0000   4.4476   24.970  ?   ?    4.0563   1.7341      ?      ? 
1 1 1   25   20   22 o   3.5959   1.6159  -6.1945   24.254   0.0000   0.0000  -6.1945   24.254  ?   ?    3.5959   1.6159      ?      ? 
1 1 1   25   20   23 o   6.3822   1.3533   48.581   18.985   37.345   26.523   60.387   27.187   5.6761   1.9421   7.0883   1.8851 -1.412198 2.706541 
1 1 1   25   20   24 o   6.8119   1.2191   54.789   16.142   52.602   20.139   58.718   26.992   6.7329   1.5303   6.8909   1.8981 -0.1580257 2.438127 
1 1 1   25   20   25 o   6.3055   1.2411   48.730   15.990   50.095   20.135   46.398   26.310   6.5211   1.5640   6.0899   1.9275 0.4312830 2.482213 
1 1 1   25   20   26 o   7.8087   1.1243   72.297   16.445   74.386   20.416   68.436   27.753   8.2418   1.2386   7.3757   1.8768 0.8661447 2.248629 
1 1 1   25   20   27 o   3.6724   1.1078   4.9973   13.711  -0.0759   16.905   14.749   23.439   3.1419   1.3839   4.2029   1.7301 -1.061052 2.215556 
1 1 1   25   20   28 o   6.6025   1.0223   52.170   13.458   63.381   18.766   40.300   19.310   7.5207   1.2476   5.6843   1.6199 1.836435 2.044676 
1 1 1   25   20   29 o   3.3954   0.9459  -1.3843   12.149   25.164   16.524 -32.6236   17.925   4.5443   1.5331   2.2465   1.1083 2.297820 1.891709 
1 1 1   25   21    0 o   11.114   0.8291  129.327   17.799  164.086   24.890   92.948   25.464   12.717   0.9786   9.5116   1.3386 3.205280 1.658136 
1 1 1   25   21    1 o   28.149   0.6503  803.614   35.124  805.923   43.927  799.521   58.487   28.257   0.7773   28.041   1.0429 0.2159500 1.300670 
1 1 1   25   21    2 o   7.2417   1.0318   54.393   14.272   45.702   18.494   67.190   22.442   6.5328   1.4530   7.9506   1.4654 -1.417797 2.063632 
1 1 1   25   21    3 o   6.7275   1.0839   48.413   14.238   44.428   19.383   53.082   20.982   6.4253   1.5302   7.0297   1.5354 -0.6043587 2.167736 
1 1 1   25   21    4 o   8.8247   0.9312   80.545   16.303   85.661   22.193   74.547   24.028   9.1491   1.2129   8.5003   1.4134 0.6487913 1.862440 
1 1 1   25   21    5 o   11.176   0.7957  125.494   17.621  105.006   23.453  152.051   26.701   10.138   1.1567   12.213   1.0931 -2.075270 1.591484 
1 1 1   25   21    6 o   15.421   0.7149  246.912   21.415  268.182   27.967  216.766   33.295   16.276   0.8591   14.565   1.1429 1.711161 1.429834 
1 1 1   25   21    7 o   7.5129   1.0050   60.328   14.630   48.850   21.165   70.831   20.245   6.7153   1.5989   8.3106   1.2180 -1.595252 2.009975 
1 1 1   25   21    8 o   5.7147   1.1454   35.183   13.750   31.212   19.722   38.938   19.180   5.4297   1.6612   5.9997   1.5775 -0.5699849 2.290874 
1 1 1   25   21    9 o   14.264   0.6429  207.233   18.173  173.472   25.428  242.483   25.982   13.057   0.9737   15.472   0.8397 -2.414396 1.285747 
1 1 1   25   21   10 o   4.2535   1.0369   9.8691   13.050 -14.1376   18.459   33.857   18.451   2.9053   1.3445   5.6018   1.5790 -2.696462 2.073843 
1 1 1   25   21   11 o   16.460   0.5876  275.412   19.283  267.441   28.149  282.460   26.469   16.225   0.8675   16.696   0.7927 -0.4709930 1.175104 
1 1 1   25   21   12 o   11.201   0.7030  127.758   15.712  139.922   23.051  117.202   21.474   11.700   0.9851   10.703   1.0031 0.9962063 1.405968 
1 1 1   25   21   13 f   6.6794   1.0591   48.438   14.348   31.536   20.214   65.604   20.370   5.4154   1.6859   7.9433   1.2822 -2.527890 2.118140 
1 1 1   25   21   14 o   17.663   0.6028  318.198   21.245  293.343   30.044  343.055   30.045   16.960   0.8858   18.367   0.8179 -1.407211 1.205649 
1 1 1   25   21   15 o   8.1761   1.1241   63.151   16.971   47.487   20.058  102.616   31.837   6.5619   1.5526   9.7903   1.6259 -3.228468 2.248151 
1 1 1   25   21   16 o   13.283   0.9498  181.108   25.234  181.108   25.234   0.0000   0.0000   13.283   0.9498  ?   ?       ?      ? 
1 1 1   25   21   17 o   4.4890   1.6277   19.242   18.838   19.242   18.838   0.0000   0.0000   4.4890   1.6277  ?   ?       ?      ? 
1 1 1   25   21   18 o   9.8562   1.4250  103.616   28.090  103.616   28.090   0.0000   0.0000   9.8562   1.4250  ?   ?       ?      ? 
1 1 1   25   21   19 o   6.6858   1.9308   52.144   27.262   0.0000   0.0000   52.144   27.262  ?   ?    6.6858   1.9308      ?      ? 
1 1 1   25   21   20 f   3.1415   1.4712 -18.7348   23.165   0.0000   0.0000 -18.7348   23.165  ?   ?    3.1415   1.4712      ?      ? 
1 1 1   25   21   21 o   5.9527   1.9908   41.314   27.862   0.0000   0.0000   41.314   27.862  ?   ?    5.9527   1.9908      ?      ? 
1 1 1   25   21   22 o   3.9726   1.1629   7.8808   14.776   16.082   23.875   2.7891   18.812   4.4423   1.7760   3.5029   1.5016 0.9394212 2.325732 
1 1 1   25   21   23 o   6.2426   1.2774   46.342   18.467   21.937   25.810   71.945   26.436   4.7444   1.8625   7.7409   1.7488 -2.996421 2.554830 
1 1 1   25   21   24 o   2.9959   0.9862 -12.5568   13.750 -14.8235   17.285  -8.6499   22.693   2.6708   1.2571   3.3210   1.5199 -0.6501622 1.972439 
1 1 1   25   21   25 o   8.0408   1.0795   73.805   16.384   70.570   20.505   79.517   27.248   7.9983   1.2819   8.0833   1.7372 -0.8499670E-01 2.158908 
1 1 1   25   21   26 o   4.0953   1.1517   15.680   14.049   19.084   17.430   9.3680   23.737   4.2136   1.5596   3.9769   1.6952 0.2367499 2.303489 
1 1 1   25   21   27 o   4.7613   1.2006   27.582   14.428   30.685   17.918   21.859   24.332   4.9995   1.5916   4.5231   1.7979 0.4764543 2.401163 
1 1 1   25   21   28 o   3.7873   1.0742   10.702   13.137  -1.6054   18.414   23.461   18.749   3.1389   1.4094   4.4357   1.6215 -1.296802 2.148445 
1 1 1   25   22    0 o   28.363   0.5638  813.104   31.964  802.270   45.779  823.410   44.649   28.173   0.8125   28.553   0.7819 -0.3799953 1.127563 
1 1 1   25   22    1 o   19.507   0.5620  384.548   21.913  366.942   30.874  402.419   31.106   19.053   0.8102   19.960   0.7792 -0.9078407 1.124090 
1 1 1   25   22    2 o   9.2128   0.7880   87.206   14.290   68.952   19.990  106.283   20.436   8.2019   1.2186   10.224   0.9994 -2.021892 1.576059 
1 1 1   25   22    3 o   26.665   0.5572  718.551   29.698  685.496   41.710  752.536   42.294   26.039   0.8009   27.292   0.7748 -1.253115 1.114376 
1 1 1   25   22    4 o   17.363   0.6526  299.663   22.366  268.739   28.922  345.665   35.275   16.281   0.8882   18.445   0.9562 -2.163736 1.305126 
1 1 1   25   22    5 o   7.4776   1.0940   60.568   15.797   65.442   21.764   55.142   22.965   7.8331   1.4424   7.1221   1.6453 0.7109065 2.188061 
1 1 1   25   22    6 o   4.2432   1.1375   11.227   14.218  -2.8197   20.237   24.922   19.981   3.4955   1.5275   4.9909   1.6858 -1.495400 2.274954 
1 1 1   25   22    7 o   21.663   0.6604  480.790   27.699  492.399   35.282  462.141   44.718   22.055   0.7999   21.272   1.0511 0.7822781 1.320820 
1 1 1   25   22    8 o   4.1331   1.1394   12.103   13.593   15.173   17.780   7.7844   21.086   4.2318   1.5734   4.0343   1.6485 0.1975441 2.278875 
1 1 1   25   22    9 o   23.838   0.6895  559.511   31.070  520.365   37.617  643.544   55.114   22.640   0.8308   25.036   1.1007 -2.396221 1.378995 
1 1 1   25   22   10 o   7.8687   1.2635   63.965   17.782   57.718   20.798   80.945   34.289   7.2980   1.4756   8.4393   2.0515 -1.141289 2.527072 
1 1 1   25   22   11 o   3.7584   1.1430  -0.2346   14.604  -4.0601   17.758   7.7599   25.671   3.1952   1.4123   4.3216   1.7976 -1.126423 2.286070 
1 1 1   25   22   12 o   6.9056   1.4708   51.978   19.691   51.978   19.691   0.0000   0.0000   6.9056   1.4708  ?   ?       ?      ? 
1 1 1   25   22   13 o   7.8930   1.3889   64.438   18.439   59.902   20.565   83.039   41.642   7.4296   1.4359   8.3564   2.3780 -0.9267306 2.777877 
1 1 1   25   22   14 o   9.5393   1.2974  101.109   19.530  101.026   21.881  101.432   43.315   9.8780   1.1075   9.2006   2.3465 0.6774197 2.594790 
1 1 1   25   22   15 o   13.743   1.3946  200.278   38.334  200.278   38.334   0.0000   0.0000   13.743   1.3946  ?   ?       ?      ? 
1 1 1   25   22   16 o   17.746   1.2844  331.688   45.586  331.688   45.586   0.0000   0.0000   17.746   1.2844  ?   ?       ?      ? 
1 1 1   25   22   17 o   7.6072   1.8105   66.495   27.148   66.495   27.148   0.0000   0.0000   7.6072   1.8105  ?   ?       ?      ? 
1 1 1   25   22   18 o   3.6084   1.6625 -15.0521   27.775   0.0000   0.0000 -15.0521   27.775  ?   ?    3.6084   1.6625      ?      ? 
1 1 1   25   22   19 o   3.2498   1.4339  -2.5211   18.221   0.0000   0.0000  -2.5211   18.221  ?   ?    3.2498   1.4339      ?      ? 
1 1 1   25   22   20 o   3.9876   1.5847   11.938   18.900   0.0000   0.0000   11.938   18.900  ?   ?    3.9876   1.5847      ?      ? 
1 1 1   25   22   21 o   3.5380   1.5139   3.4169   19.063   0.0000   0.0000   3.4169   19.063  ?   ?    3.5380   1.5139      ?      ? 
1 1 1   25   22   22 o   6.6393   1.0414   57.194   15.962   8.9583   25.117   89.874   20.674   4.1224   1.7502   9.1562   1.1290 -5.033795 2.082719 
1 1 1   25   22   23 f   6.0372   1.2717   44.419   18.579   68.715   25.551   17.159   27.065   7.5355   1.7317   4.5388   1.8627 2.996693 2.543309 
1 1 1   25   22   24 o   5.3918   1.0807   35.627   15.251   58.619   19.384  -1.7279   24.708   7.1261   1.4100   3.6575   1.6382 3.468560 2.161407 
1 1 1   25   22   25 o   7.1081   1.1312   62.179   15.413   65.305   19.103   56.346   26.091   7.6581   1.2472   6.5581   1.8875 1.100074 2.262309 
1 1 1   25   22   26 o   7.0739   1.1557   59.328   15.629   49.694   19.588   76.209   25.929   6.3646   1.5526   7.7832   1.7122 -1.418541 2.311320 
1 1 1   25   22   27 o   6.0174   1.2129   48.385   15.341   51.912   19.473   42.615   24.908   6.4623   1.5303   5.5726   1.8822 0.8896861 2.425801 
1 1 1   25   23    0 o   6.9227   1.0418   53.298   14.063   37.612   21.750   64.565   18.434   5.9069   1.7301   7.9386   1.1610 -2.031652 2.083537 
1 1 1   25   23    1 o   10.602   0.7283  114.912   15.399  107.900   22.134  121.490   21.438   10.278   1.0767   10.926   0.9811 -0.6475315 1.456663 
1 1 1   25   23    2 o   20.270   0.5625  415.785   22.743  376.440   31.798  456.993   32.541   19.279   0.8247   21.261   0.7653 -1.981459 1.125047 
1 1 1   25   23    3 o   5.8986   1.0525   38.094   12.890   51.380   17.880   23.717   18.600   6.9424   1.3363   4.8549   1.6266 2.087508 2.105063 
1 1 1   25   23    4 o   5.5464   1.1329   33.111   13.812   44.046   19.028   20.930   20.082   6.3710   1.5154   4.7218   1.6845 1.649280 2.265804 
1 1 1   25   23    5 o   8.2572   0.9266   70.860   14.759   88.261   21.988   56.591   19.912   9.2578   1.1875   7.2565   1.4228 2.001256 1.853295 
1 1 1   25   23    6 o   13.996   0.6366  198.816   17.774  220.184   25.860  179.684   24.470   14.713   0.8788   13.280   0.9213 1.432879 1.273252 
1 1 1   25   23    7 o   6.2008   1.4071   36.739   18.211   28.773   21.376   57.821   34.775   5.2561   1.7433   7.1455   2.2092 -1.889390 2.814139 
1 1 1   25   23    8 o   6.0299   1.2529   44.166   16.777   54.419   19.156   10.399   34.762   7.1020   1.3984   4.9578   2.0793 2.144207 2.505804 
1 1 1   25   23    9 o   13.170   0.8704  173.846   20.509  166.510   23.925  194.177   39.832   12.765   0.9371   13.575   1.4671 -0.8102865 1.740846 
1 1 1   25   23   10 o   7.8681   1.2997   64.605   20.453   64.605   20.453   0.0000   0.0000   7.8681   1.2997  ?   ?       ?      ? 
1 1 1   25   23   11 o   12.280   0.9512  154.500   23.363  154.500   23.363   0.0000   0.0000   12.280   0.9512  ?   ?       ?      ? 
1 1 1   25   23   12 o   18.838   0.8191  361.834   30.860  361.834   30.860   0.0000   0.0000   18.838   0.8191  ?   ?       ?      ? 
1 1 1   25   23   13 o   6.0237   1.5856   40.507   19.363   40.507   19.363   0.0000   0.0000   6.0237   1.5856  ?   ?       ?      ? 
1 1 1   25   23   14 f   5.8972   1.2676   37.143   15.769   31.197   19.608   48.032   26.532   5.3269   1.6608   6.4675   1.9154 -1.140535 2.535212 
1 1 1   25   23   15 o   5.7836   1.2644   36.228   15.469   32.704   19.014   43.123   26.600   5.4227   1.6251   6.1446   1.9374 -0.7219272 2.528700 
1 1 1   25   23   16 o   8.2495   1.0950   67.527   16.854   52.827   20.223  100.949   30.494   6.8766   1.5116   9.6224   1.5845 -2.745815 2.189923 
1 1 1   25   23   17 o   10.016   1.1307  109.854   21.684   83.440   29.111  142.778   32.501   8.5175   1.7668   11.514   1.4113 -2.996848 2.261308 
1 1 1   25   23   18 o   4.6517   1.9024   15.462   28.108   0.0000   0.0000   15.462   28.108  ?   ?    4.6517   1.9024      ?      ? 
1 1 1   25   23   19 o   4.4871   1.8754   12.382   28.131   0.0000   0.0000   12.382   28.131  ?   ?    4.4871   1.8754      ?      ? 
1 1 1   25   23   20 o   11.540   1.1235  142.232   25.931   0.0000   0.0000  142.232   25.931  ?   ?    11.540   1.1235      ?      ? 
1 1 1   25   23   21 o   2.5729   1.2466 -27.8084   19.832   0.0000   0.0000 -27.8084   19.832  ?   ?    2.5729   1.2466      ?      ? 
1 1 1   25   23   22 o   4.0691   1.1587   8.6703   15.547   27.146   22.646  -7.7999   21.382   4.8986   1.7834   3.2396   1.4799 1.658954 2.317463 
1 1 1   25   23   23 o   5.6524   1.2546   42.489   16.325   49.471   18.868   21.698   32.562   6.4675   1.4894   4.8373   2.0194 1.630242 2.509235 
1 1 1   25   23   24 o   5.2592   1.2971   34.748   15.911   35.961   18.375   31.112   31.809   5.4048   1.5922   5.1136   2.0480 0.2911777 2.594140 
1 1 1   25   23   25 o   4.0248   1.1608   13.443   14.420   8.7908   18.358   20.936   23.300   3.6197   1.5141   4.4298   1.7598 -0.8101051 2.321537 
1 1 1   25   23   26 o   3.9367   1.1111   14.888   13.909   22.843   16.814  -2.3508   24.752   4.3628   1.5430   3.5106   1.5993 0.8522198 2.222253 
1 1 1   25   24    0 o   25.729   0.5729  671.495   29.469  645.534   41.495  697.912   41.859   25.222   0.8226   26.236   0.7977 -1.014660 1.145890 
1 1 1   25   24    1 o   16.330   0.6306  273.050   20.460  293.230   28.126  250.370   29.818   16.995   0.8275   15.666   0.9517 1.329033 1.261147 
1 1 1   25   24    2 o   3.8585   1.0835   8.9313   12.838   16.127   15.715  -5.5020   22.257   4.1710   1.4899   3.5460   1.5736 0.6250324 2.167034 
1 1 1   25   24    3 o   8.7793   1.2637   92.199   17.866   98.434   20.174   69.530   38.464   9.8005   1.0292   7.7580   2.3082 2.042449 2.527306 
1 1 1   25   24    4 o   8.3092   1.2996   62.697   17.944   51.246   20.052  108.737   40.207   6.8547   1.5039   9.7636   2.1198 -2.908813 2.599113 
1 1 1   25   24    5 o   13.591   0.9231  194.073   22.112  196.086   25.907  188.672   42.436   13.855   0.9349   13.327   1.5921 0.5279207 1.846284 
1 1 1   25   24    6 o   12.564   0.9606  171.589   21.252  180.145   25.184  150.423   39.609   13.272   0.9488   11.855   1.6706 1.417166 1.921180 
1 1 1   25   24    7 f   9.8275   1.0995   82.590   19.024   40.799   22.331  193.182   36.327   6.0660   1.7462   13.589   1.3366 -7.522947 2.199075 
1 1 1   25   24    8 o   16.797   0.7737  277.298   23.598  259.399   27.660  325.167   45.234   15.946   0.8673   17.648   1.2816 -1.702233 1.547459 
1 1 1   25   24    9 f   28.568   0.5831  830.056   33.255  763.407   45.967  903.245   48.170   27.357   0.8401   29.779   0.8088 -2.421703 1.166172 
1 1 1   25   24   10 o   8.9278   0.9781   88.660   16.098   99.518   20.697   72.033   25.612   9.8123   1.0546   8.0432   1.6475 1.769086 1.956173 
1 1 1   25   24   11 f   21.065   0.6003  451.385   25.192  400.312   34.376  510.635   37.026   19.774   0.8692   22.357   0.8281 -2.583187 1.200520 
1 1 1   25   24   12 o   4.6315   1.2038   18.668   14.578   11.905   18.828   28.793   23.035   4.0363   1.5888   5.2267   1.8089 -1.190380 2.407556 
1 1 1   25   24   13 o   5.3449   1.0609   26.198   13.978   1.2497   18.705   57.752   21.036   3.4764   1.4939   7.2135   1.5067 -3.737121 2.121795 
1 1 1   25   24   14 o   17.231   0.7181  305.635   23.558  300.434   29.082  315.561   40.178   17.112   0.8497   17.351   1.1578 -0.2384014 1.436178 
1 1 1   25   24   15 o   7.9130   1.1254   65.427   16.420   54.283   19.914   89.097   29.022   6.9734   1.4739   8.8525   1.7010 -1.879091 2.250746 
1 1 1   25   24   16 o   12.887   0.8211  173.803   19.952  170.801   24.401  179.859   34.659   12.832   0.9508   12.941   1.3391 -0.1091099 1.642294 
1 1 1   25   24   17 o   4.5122   1.2604   6.9164   17.988 -13.2596   23.024   38.523   28.818   3.2588   1.5057   5.7657   2.0217 -2.506963 2.520797 
1 1 1   25   24   18 f   11.921   1.4304  157.061   34.102   0.0000   0.0000  157.061   34.102  ?   ?    11.921   1.4304      ?      ? 
1 1 1   25   24   19 o   7.9771   1.9296   79.327   30.449   0.0000   0.0000   79.327   30.449  ?   ?    7.9771   1.9296      ?      ? 
1 1 1   25   24   20 o   4.7618   1.9229   21.216   28.294   0.0000   0.0000   21.216   28.294  ?   ?    4.7618   1.9229      ?      ? 
1 1 1   25   24   21 o   3.9471   1.1205   5.5491   16.271   27.610   20.342 -33.6410   27.112   4.8762   1.6992   3.0179   1.4611 1.858314 2.240959 
1 1 1   25   24   22 o   6.3768   1.3801   51.704   19.339   38.865   25.259   69.890   30.062   5.5162   1.8951   7.2373   2.0069 -1.721010 2.760208 
1 1 1   25   24   23 f   6.3488   1.5001   48.671   18.745   48.671   18.745   0.0000   0.0000   6.3488   1.5001  ?   ?       ?      ? 
1 1 1   25   24   24 o   3.1321   1.3932  -0.4826   17.546  -0.4826   17.546   0.0000   0.0000   3.1321   1.3932  ?   ?       ?      ? 
1 1 1   25   24   25 f   9.1056   1.1141   92.371   20.289   92.371   20.289   0.0000   0.0000   9.1056   1.1141  ?   ?       ?      ? 
1 1 1   25   25    0 o   9.2681   1.1945   91.327   19.789   88.232   23.532   98.800   36.568   9.2067   1.2780   9.3294   2.0185 -0.1226349 2.389015 
1 1 1   25   25    1 o   11.090   0.9891  122.641   19.727  114.840   22.995  144.382   38.388   10.559   1.0889   11.621   1.6516 -1.062153 1.978275 
1 1 1   25   25    2 o   7.9389   1.2862   66.981   16.804   65.402   18.701   73.599   38.290   7.9472   1.1766   7.9305   2.2877 0.1669550E-01 2.572482 
1 1 1   25   25    3 o   8.3474   1.2604   84.866   17.245   91.246   19.422   61.106   37.484   9.4224   1.0306   7.2723   2.3006 2.150148 2.520885 
1 1 1   25   25    4 o   5.1277   1.2752   13.242   15.654  -0.3324   18.075   53.983   31.313   3.3784   1.4602   6.8770   2.0910 -3.498555 2.550375 
1 1 1   25   25    5 o   22.477   0.5790  515.793   25.855  444.043   36.229  590.259   36.908   20.855   0.8686   24.100   0.7657 -3.244833 1.157938 
1 1 1   25   25    6 o   9.4706   0.7899   92.445   14.913   99.439   22.211   86.703   20.123   9.7897   1.1344   9.1514   1.0995 0.6383619 1.579769 
1 1 1   25   25    7 o   11.764   0.6883  141.515   16.120  151.237   24.231  133.797   21.590   12.115   1.0001   11.412   0.9459 0.7020893 1.376545 
1 1 1   25   25    8 o   7.7408   0.8957   64.386   13.331   76.334   18.785   52.261   18.923   8.5765   1.0951   6.9051   1.4177 1.671351 1.791396 
1 1 1   25   25    9 o   3.6561   1.0592   6.6492   12.370   8.5341   17.522   4.7764   17.465   3.7594   1.5150   3.5528   1.4807 0.2065828 2.118387 
1 1 1   25   25   10 o   5.3920   1.2030   32.633   14.661   37.714   18.604   24.306   23.817   5.8058   1.5661   4.9781   1.8264 0.8277626 2.405919 
1 1 1   25   25   11 f   9.4728   0.8733   91.214   16.250   76.398   20.776  114.560   26.080   8.5228   1.2189   10.423   1.2511 -1.900073 1.746674 
1 1 1   25   25   12 o   19.450   0.6074  384.945   23.508  338.717   31.666  441.705   35.088   18.153   0.8722   20.747   0.8456 -2.593718 1.214846 
1 1 1   25   25   13 o   6.8528   1.1058   53.205   14.639   53.849   19.017   52.267   22.933   6.9688   1.4128   6.7369   1.7016 0.2319169 2.211645 
1 1 1   25   25   14 o   6.9786   1.1368   58.416   15.555   67.620   19.372   41.707   26.100   7.9827   1.2134   5.9745   1.9229 2.008213 2.273689 
1 1 1   25   25   15 o   3.7046   1.1046   2.7410   13.518  -3.7888   16.712   15.097   22.989   3.0443   1.3565   4.3650   1.7436 -1.320704 2.209153 
1 1 1   25   25   16 o   10.986   0.8304  121.847   17.714   97.933   22.109  164.724   29.603   9.5781   1.1541   12.394   1.1942 -2.816303 1.660770 
1 1 1   25   25   17 o   6.7060   1.3105   56.815   18.674   68.107   24.940   42.404   28.174   7.5574   1.6921   5.8547   2.0017 1.702744 2.621083 
1 1 1   25   25   18 f   3.5552   1.5507   1.7867   20.767   0.0000   0.0000   1.7867   20.767  ?   ?    3.5552   1.5507      ?      ? 
1 1 1   25   25   19 o   8.1559   1.4787   76.869   23.232   0.0000   0.0000   76.869   23.232  ?   ?    8.1559   1.4787      ?      ? 
1 1 1   25   25   20 o   6.5448   1.7059   52.985   22.558   0.0000   0.0000   52.985   22.558  ?   ?    6.5448   1.7059      ?      ? 
1 1 1   25   25   21 o   3.2167   1.0150 -11.2659   14.498 -33.6141   20.077   13.088   20.959   2.4394   1.1974   3.9939   1.6391 -1.554466 2.029912 
1 1 1   25   25   22 o   4.6157   1.2177   24.781   15.522   15.603   23.614   31.764   20.598   4.1937   1.7325   5.0377   1.7116 -0.8439593 2.435417 
1 1 1   25   25   23 o   5.8016   1.1401   19.787   15.776  -8.0291   18.306  100.081   31.103   2.9002   1.3410   8.7031   1.8442 -5.802896 2.280173 
1 1 1   25   26    0 o   12.720   0.7038  166.148   17.884  160.131   24.549  172.951   26.105   12.480   0.9836   12.961   1.0071 -0.4813614 1.407688 
1 1 1   25   26    1 o   13.905   0.6738  198.627   18.734  202.223   26.340  194.945   26.649   14.038   0.9382   13.772   0.9675 0.2660789 1.347694 
1 1 1   25   26    2 o   11.409   0.7482  131.359   16.413   88.001   21.602  190.573   25.245   9.1902   1.1753   13.628   0.9262 -4.438318 1.496351 
1 1 1   25   26    3 o   11.333   0.7048  130.391   15.854  114.203   20.986  151.913   24.197   10.526   0.9969   12.140   0.9966 -1.614133 1.409633 
1 1 1   25   26    4 o   14.668   0.6355  219.595   18.599  201.699   25.368  240.396   27.349   14.022   0.9046   15.313   0.8930 -1.291023 1.271088 
1 1 1   25   26    5 o   5.8233   1.1768   38.292   14.519   43.346   19.658   32.225   21.537   6.2244   1.5772   5.4222   1.7469 0.8022146 2.353510 
1 1 1   25   26    6 o   7.4485   1.0604   61.166   15.244   56.186   21.128   66.574   22.016   7.1118   1.5307   7.7851   1.4678 -0.6732545 2.120758 
1 1 1   25   26    7 o   3.8214   1.0505   8.6476   12.494  -5.9263   18.799   20.179   16.722   3.1859   1.4278   4.4569   1.5413 -1.270973 2.100982 
1 1 1   25   26    8 o   4.8208   0.9789   21.327   11.853   45.803   17.345  -0.1170   16.235   6.4471   1.3863   3.1944   1.3823 3.252744 1.957713 
1 1 1   25   26    9 o   4.3365   1.0620   16.822   12.152   3.8701   17.017   30.301   17.361   3.4540   1.4520   5.2190   1.5502 -1.765018 2.124068 
1 1 1   25   26   10 o   7.5008   0.9893   62.050   14.295   66.293   18.997   56.512   21.704   7.9280   1.1981   7.0736   1.5747 0.8543653 1.978647 
1 1 1   25   26   11 o   12.374   0.7191  156.191   17.611  134.490   23.050  186.622   27.296   11.364   1.0142   13.384   1.0197 -2.019598 1.438203 
1 1 1   25   26   12 o   5.4545   1.1681   29.817   14.390   15.259   18.338   53.147   23.215   4.1540   1.5861   6.7549   1.7152 -2.600849 2.336141 
1 1 1   25   26   13 o   4.8701   1.1837   23.344   14.095   13.645   18.129   38.171   22.414   4.0285   1.5667   5.7117   1.7749 -1.683177 2.367420 
1 1 1   25   26   14 o   4.9090   1.1816   27.905   14.459   35.103   17.326   11.388   26.244   5.5057   1.5224   4.3124   1.8076 1.193352 2.363250 
1 1 1   25   26   15 o   5.3762   1.1035   35.187   14.872   53.698   18.844   4.6140   24.218   6.8519   1.4217   3.9005   1.6881 2.951360 2.206978 
1 1 1   25   26   16 o   7.3017   1.1113   58.983   15.405   46.482   19.279   81.064   25.621   6.2855   1.5446   8.3179   1.5982 -2.032382 2.222630 
1 1 1   25   26   17 o   8.4053   1.2181   77.033   20.478   0.0000   0.0000   77.033   20.478  ?   ?    8.4053   1.2181      ?      ? 
1 1 1   25   26   18 o   5.2955   1.6766   34.048   19.904   0.0000   0.0000   34.048   19.904  ?   ?    5.2955   1.6766      ?      ? 
1 1 1   25   26   19 o   9.9718   1.1948  109.781   23.828   0.0000   0.0000  109.781   23.828  ?   ?    9.9718   1.1948      ?      ? 
1 1 1   25   26   20 o   3.8140   1.5792   10.976   19.683   0.0000   0.0000   10.976   19.683  ?   ?    3.8140   1.5792      ?      ? 
1 1 1   25   26   21 o   3.5691   1.0981   4.2060   14.709   10.950   21.635  -1.5908   20.058   3.8705   1.6327   3.2678   1.4689 0.6026828 2.196206 
1 1 1   25   26   22 o   6.1839   1.1715   47.098   15.694   75.989   24.266   26.325   20.577   7.7600   1.6161   4.6078   1.6965 3.152123 2.343049 
1 1 1   25   27    0 o   12.970   0.6883  173.347   17.847  170.031   24.787  176.917   25.716   12.845   0.9649   13.096   0.9818 -0.2505999 1.376579 
1 1 1   25   27    1 o   3.3967   1.0358  -1.7266   13.303   8.3297   18.362 -12.8365   19.300   3.8036   1.5445   2.9898   1.3804 0.8138208 2.071501 
1 1 1   25   27    2 o   7.0562   1.0064   54.636   13.556   54.077   17.754   55.417   20.992   7.0584   1.3058   7.0540   1.5318 0.4396439E-02 2.012839 
1 1 1   25   27    3 o   15.262   0.6060  238.896   18.474  240.519   25.547  237.117   26.748   15.327   0.8334   15.197   0.8800 0.1291666 1.212037 
1 1 1   25   27    4 o   5.3941   1.1251   32.874   13.039   36.694   16.988   27.398   20.340   5.7355   1.4732   5.0526   1.7009 0.6828537 2.250206 
1 1 1   25   27    5 o   8.4700   0.9052   75.443   15.276   68.117   20.637   84.323   22.720   8.0159   1.2872   8.9242   1.2729 -0.9082880 1.810347 
1 1 1   25   27    6 o   7.4656   1.0290   60.196   14.986   45.886   20.093   78.136   22.498   6.3641   1.5847   8.5671   1.3130 -2.203029 2.057998 
1 1 1   25   27    7 o   4.1909   1.1197   10.080   14.027  -5.9595   18.855   29.960   20.991   3.1715   1.4250   5.2102   1.7275 -2.038655 2.239387 
1 1 1   25   27    8 o   11.038   0.6698  126.241   14.762  135.586   21.090  117.263   20.670   11.448   0.9211   10.627   0.9726 0.8219795 1.339521 
1 1 1   25   27    9 o   2.9987   0.9394  -4.8756   11.425   3.4232   16.433 -12.6389   15.894   3.3611   1.4207   2.6364   1.2294 0.7246897 1.878735 
1 1 1   25   27   10 f   17.445   0.5791  313.575   20.204  316.870   28.743  310.356   28.406   17.535   0.8196   17.355   0.8184 0.1804256 1.158198 
1 1 1   25   27   11 o   4.9227   1.1330   27.668   12.923   31.654   16.652   21.633   20.490   5.2540   1.5066   4.5914   1.6926 0.6625409 2.265994 
1 1 1   25   27   12 o   5.6814   1.1572   35.118   13.783   24.575   17.303   53.424   22.799   4.6820   1.5688   6.6808   1.7016 -1.998804 2.314468 
1 1 1   25   27   13 o   6.0690   1.2535   42.493   14.926   39.333   17.495   50.949   28.617   5.8052   1.4971   6.3328   2.0109 -0.5276527 2.506953 
1 1 1   25   27   14 o   5.7500   1.2959   32.442   15.473   21.428   17.950   64.291   30.524   4.4508   1.5921   7.0491   2.0452 -2.598253 2.591804 
1 1 1   25   27   15 o   9.3400   1.0460  105.298   17.027  116.256   20.866   83.453   29.461   10.468   0.9967   8.2122   1.8394 2.255451 2.092063 
1 1 1   25   27   16 o   6.3320   1.2887   50.782   17.231   53.524   24.128   47.927   24.615   6.5257   1.7933   6.1383   1.8511 0.3874445 2.577322 
1 1 1   25   27   17 o   5.0856   1.6692   31.678   19.616   0.0000   0.0000   31.678   19.616  ?   ?    5.0856   1.6692      ?      ? 
1 1 1   25   27   18 o   5.1606   1.6733   33.185   19.737   0.0000   0.0000   33.185   19.737  ?   ?    5.1606   1.6733      ?      ? 
1 1 1   25   27   19 o   10.685   1.0597  124.777   22.645   0.0000   0.0000  124.777   22.645  ?   ?    10.685   1.0597      ?      ? 
1 1 1   25   27   20 o   9.1984   1.2534   96.661   23.058   0.0000   0.0000   96.661   23.058  ?   ?    9.1984   1.2534      ?      ? 
1 1 1   25   28    0 f   8.9004   0.8923   83.238   15.791   72.067   21.331   96.783   23.489   8.2319   1.2956   9.5689   1.2273 -1.337072 1.784666 
1 1 1   25   28    1 o   10.063   0.7951  106.497   15.943   97.552   22.738  115.148   22.361   9.6219   1.1816   10.504   1.0644 -0.8824234 1.590262 
1 1 1   25   28    2 o   8.1500   0.8570   70.390   13.869   71.569   18.654   68.932   20.739   8.2556   1.1298   8.0444   1.2890 0.2112131 1.714082 
1 1 1   25   28    3 o   13.395   0.6506  184.118   17.112  140.675   23.170  236.249   25.382   11.631   0.9961   15.158   0.8372 -3.527342 1.301202 
1 1 1   25   28    4 o   3.5314   1.0438   4.2035   12.195   0.1330   15.838   10.131   19.112   3.1503   1.3643   3.9124   1.5803 -0.7621057 2.087682 
1 1 1   25   28    5 o   7.7018   1.0081   65.879   15.018   69.813   20.153   60.965   22.521   8.0917   1.2453   7.3119   1.5857 0.7798433 2.016213 
1 1 1   25   28    6 o   3.2402   1.0192  -4.3499   13.334  -9.3311   18.246   1.3604   19.535   2.9757   1.3623   3.5047   1.5164 -0.5290742 2.038467 
1 1 1   25   28    7 o   8.1570   0.9656   72.527   15.373   65.260   20.685   81.492   22.976   7.6388   1.4057   8.6753   1.3242 -1.036473 1.931235 
1 1 1   25   28    8 o   9.6375   0.7990   97.440   15.267   82.427   20.325  116.880   23.128   8.7841   1.1569   10.491   1.1023 -1.706886 1.597973 
1 1 1   25   28    9 o   4.3827   1.0746   20.564   11.472   23.474   17.065   18.164   15.496   4.5966   1.5579   4.1689   1.4805 0.4276490 2.149191 
1 1 1   25   28   10 o   8.4245   0.7836   75.771   13.186   79.070   19.242   72.850   18.106   8.5911   1.1199   8.2578   1.0963 0.3333349 1.567164 
1 1 1   25   28   11 o   6.9802   0.9327   54.928   12.534   54.329   18.062   55.485   17.408   6.9229   1.3530   7.0376   1.2841 -0.1146727 1.865350 
1 1 1   25   28   12 o   7.9282   0.9333   70.904   14.188   76.017   18.958   64.394   21.391   8.4037   1.1279   7.4527   1.4873 0.9510498 1.866584 
1 1 1   25   28   13 o   3.7565   1.0829   9.4269   13.520   18.601   15.489 -19.9465   27.714   4.1630   1.4800   3.3500   1.5813 0.8130286 2.165864 
1 1 1   25   28   14 f   5.8412   1.2486   42.772   15.177   43.527   17.996   40.912   28.241   6.0451   1.4965   5.6373   1.9990 0.4077988 2.497114 
1 1 1   25   28   15 o   4.9374   1.2814   26.789   14.967   23.095   17.340   37.584   29.641   4.4720   1.5682   5.4029   2.0270 -0.9308681 2.562823 
1 1 1   25   28   16 o   4.4511   1.2602   18.981   16.841   12.043   21.792   29.268   26.536   3.9672   1.6537   4.9350   1.9021 -0.9678116 2.520443 
1 1 1   25   28   17 o   4.8089   1.6479   28.607   19.094   0.0000   0.0000   28.607   19.094  ?   ?    4.8089   1.6479      ?      ? 
1 1 1   25   28   18 o   7.4572   1.4003   66.581   20.117   0.0000   0.0000   66.581   20.117  ?   ?    7.4572   1.4003      ?      ? 
1 1 1   25   29    0 o   15.582   0.6228  252.004   19.355  267.977   27.065  235.285   27.689   16.113   0.8399   15.051   0.9198 1.061567 1.245574 
1 1 1   25   29    1 o   5.9187   1.0092   37.534   14.261   6.4452   19.921   70.210   20.423   3.7542   1.5743   8.0833   1.2633 -4.329114 2.018476 
1 1 1   25   29    2 o   6.6893   1.0047   52.540   13.136   64.370   17.284   36.362   20.213   7.7948   1.1087   5.5837   1.6760 2.211070 2.009496 
1 1 1   25   29    3 o   3.5358   1.0333   6.5185   12.032   11.305   15.485  -0.7749   19.115   3.7141   1.4470   3.3575   1.4755 0.3566227 2.066571 
1 1 1   25   29    4 o   7.9910   0.8976   70.349   13.806   72.440   18.306   67.592   21.024   8.2459   1.1100   7.7362   1.4108 0.5096917 1.795117 
1 1 1   25   29    5 o   13.483   0.6535  189.781   17.592  180.585   24.036  200.391   25.818   13.138   0.9147   13.827   0.9336 -0.6890287 1.307009 
1 1 1   25   29    6 o   12.536   0.6800  165.255   17.043  159.895   23.704  170.990   24.521   12.326   0.9615   12.746   0.9619 -0.4202433 1.360081 
1 1 1   25   29    7 o   5.4664   1.1044   33.359   13.563   17.229   18.285   53.088   20.223   4.1961   1.5882   6.7367   1.5352 -2.540537 2.208844 
1 1 1   25   29    8 o   7.8000   0.9769   69.202   14.591   73.611   19.299   63.318   22.294   8.2549   1.1689   7.3451   1.5655 0.9098606 1.953731 
1 1 1   25   29    9 o   2.6290   0.8747 -14.0740   11.575 -16.2236   15.121 -11.0317   17.989   2.4074   1.1457   2.8505   1.3220 -0.4430945 1.749330 
1 1 1   25   29   10 o   7.4016   0.8810   61.457   12.555   52.098   18.143   70.058   17.393   6.7237   1.3949   8.0795   1.0764 -1.355816 1.761908 
1 1 1   25   29   11 o   8.2247   0.8081   73.667   13.273   70.664   18.977   76.544   18.572   8.0382   1.1804   8.4112   1.1040 -0.3729982 1.616219 
1 1 1   25   29   12 o   4.2977   1.0575   19.517   11.690   30.380   16.953   9.6690   16.142   5.0230   1.5408   3.5725   1.4490 1.450499 2.115072 
1 1 1   25   29   13 o   17.841   0.6800  329.728   23.531  298.308   29.351  386.254   39.368   16.792   0.8739   18.891   1.0420 -2.098825 1.359968 
1 1 1   25   29   14 o   6.2538   1.2348   50.546   15.214   51.246   17.839   48.680   29.133   6.5795   1.3988   5.9281   2.0353 0.6513982 2.469589 
1 1 1   25   29   15 o   6.2192   1.2730   50.326   15.877   48.771   18.865   54.103   29.399   6.2905   1.5171   6.1479   2.0447 0.1425610 2.546021 
1 1 1   25   29   16 o   10.118   1.1139  122.791   21.729   99.818   28.460  154.897   33.645   8.8749   1.6645   11.362   1.4806 -2.486634 2.227767 
1 1 1   25   30    0 o   9.5212   0.7985   97.259   15.206   96.126   21.438   98.405   21.571   9.4635   1.1327   9.5789   1.1259 -0.1153669 1.597099 
1 1 1   25   30    1 o   7.9785   0.9536   71.054   14.887   72.554   20.784   69.474   21.333   8.1450   1.2759   7.8119   1.4177 0.3331790 1.907264 
1 1 1   25   30    2 o   4.4856   1.1321   21.784   13.346   28.708   17.083   10.938   21.381   4.9714   1.5503   3.9998   1.6502 0.9715738 2.264174 
1 1 1   25   30    3 o   6.4054   0.9817   51.259   12.708   69.470   16.520   24.869   19.887   8.0907   1.0209   4.7202   1.6771 3.370546 1.963415 
1 1 1   25   30    4 o   4.3550   1.0291   15.189   11.924  -1.3338   15.562   38.684   18.557   3.0041   1.3253   5.7060   1.5746 -2.701916 2.058111 
1 1 1   25   30    5 o   4.7180   1.0900   21.541   13.101   4.9108   17.437   43.096   19.851   3.4462   1.4604   5.9898   1.6186 -2.543592 2.180073 
1 1 1   25   30    6 o   7.0157   1.0278   56.508   14.286   37.152   19.491   78.979   21.001   5.5454   1.6416   8.4861   1.2374 -2.940674 2.055699 
1 1 1   25   30    7 o   9.8750   0.7917  105.314   15.596  101.995   21.196  109.233   23.031   9.7256   1.0897   10.024   1.1488 -0.2987185 1.583386 
1 1 1   25   30    8 o   4.5384   1.0988   18.716   13.630  -0.2594   18.377   41.919   20.321   3.2522   1.4372   5.8245   1.6625 -2.572305 2.197563 
1 1 1   25   30    9 o   4.1931   1.0923   14.367   12.614   2.2375   16.100   33.649   20.300   3.1756   1.3754   5.2105   1.6974 -2.034883 2.184673 
1 1 1   25   30   10 o   6.4083   1.0790   49.867   13.584   50.604   18.251   48.951   20.339   6.5261   1.4372   6.2905   1.6099 0.2356482 2.158075 
1 1 1   25   30   11 o   17.055   0.5763  306.354   19.631  298.595   28.242  313.607   27.306   16.820   0.8396   17.290   0.7897 -0.4700985 1.152593 
1 1 1   25   30   12 o   4.1309   1.0402   18.030   11.101   27.856   16.726   10.294   14.841   4.7682   1.5398   3.4937   1.3990 1.274465 2.080456 
1 1 1   25   30   13 o   4.9493   1.1378   31.143   12.911   32.686   17.098   29.097   19.692   5.1008   1.5438   4.7979   1.6718 0.3029170 2.275585 
1 1 1   25   30   14 o   3.9045   1.0892   14.863   13.323   23.101   16.523  -0.4487   22.527   4.3722   1.5309   3.4368   1.5496 0.9354162 2.178346 
1 1 1   25   31    0 o   7.3358   1.0151   62.340   14.355   58.823   20.000   66.076   20.617   7.1027   1.4568   7.5689   1.4139 -0.4661350 2.030151 
1 1 1   25   31    1 o   3.1506   0.9967  -3.9882   13.219   3.8568   17.519 -14.3614   20.145   3.3821   1.4494   2.9190   1.3685 0.4631746 1.993405 
1 1 1   25   31    2 o   8.8829   0.8664   86.415   15.340   78.283   20.790   96.133   22.727   8.4210   1.2344   9.3449   1.2160 -0.9238434 1.732787 
1 1 1   25   31    3 o   3.5138   1.0326   7.2751   12.205   13.259   15.056  -4.1928   20.843   3.7431   1.4352   3.2845   1.4849 0.4585686 2.065142 
1 1 1   25   31    4 o   5.9573   1.0507   44.373   12.842   54.616   16.885   30.321   19.777   6.9232   1.2661   4.9914   1.6772 1.931816 2.101484 
1 1 1   25   31    5 o   7.7752   0.9500   71.612   13.884   87.525   18.817   52.594   20.571   8.9955   1.0459   6.5549   1.5863 2.440561 1.900042 
1 1 1   25   31    6 o   5.4279   1.1591   36.780   13.705   40.149   19.104   33.207   19.674   5.6887   1.6078   5.1671   1.6701 0.5215893 2.318256 
1 1 1   25   31    7 o   10.661   0.7431  123.406   15.840  120.864   22.068  126.108   22.751   10.552   1.0456   10.770   1.0562 -0.2179308 1.486230 
1 1 1   25   31    8 o   5.2934   1.1629   35.416   13.651   37.728   18.684   32.769   19.993   5.4880   1.6024   5.0987   1.6857 0.3892946 2.325758 
1 1 1   25   31    9 o   4.3389   1.0773   17.494   12.433   3.5319   16.026   38.600   19.704   3.1928   1.3775   5.4850   1.6566 -2.292241 2.154521 
1 1 1   25   31   10 o   3.9061   1.0804   15.641   12.324   18.524   16.295   11.787   18.838   4.0586   1.5068   3.7536   1.5488 0.3049138 2.160846 
1 1 1   25   31   11 o   2.7801   0.9020  -7.1129   11.432 -12.8300   15.516  -0.3248   16.907   2.4939   1.1790   3.0662   1.3655 -0.5723920 1.804096 
1 1 1   25   32    0 o   4.1669   1.0867   15.820   13.079   0.7965   18.165   31.990   18.845   3.2520   1.4334   5.0818   1.6338 -1.829798 2.173427 
1 1 1   25   32    1 o   11.824   0.7115  151.243   16.717  131.951   23.489  171.043   23.796   11.003   1.0674   12.644   0.9410 -1.641012 1.422951 
1 1 1   25   32    2 o   8.5912   0.9098   84.270   15.047   68.993   20.942  100.572   21.634   7.6344   1.4239   9.5481   1.1329 -1.913754 1.819636 
1 1 1   25   32    3 o   4.3655   1.0957   18.672   12.446   7.3030   15.965   36.285   19.872   3.3928   1.4150   5.3383   1.6732 -1.945521 2.191312 
1 1 1   25   32    4 o   8.9589   0.8255   88.176   14.628   80.239   19.051   99.576   22.833   8.5138   1.1188   9.4040   1.2140 -0.8902435 1.650931 
1 1 1   25   32    5 f   5.2125   1.1146   33.917   12.533   30.445   16.647   38.461   19.043   4.9437   1.5285   5.4812   1.6226 -0.5375323 2.229145 
1 1 1   25   32    6 o   8.0316   0.8856   73.661   14.220   70.807   19.871   76.656   20.358   7.8634   1.2635   8.1998   1.2414 -0.3363786 1.771279 
1 1 1   25   32    7 o   6.5511   1.0721   53.242   13.759   50.168   18.916   56.697   20.050   6.3482   1.5116   6.7541   1.5209 -0.4058523 2.144299 
1 1 1   25   33    0 o   8.9509   0.8596   91.445   15.207   87.025   22.850   94.959   20.375   8.6605   1.3192   9.2413   1.1024 -0.5808010 1.719185 
1 1 1   26    0    0 f   19.080   0.7724  370.634   29.106  388.674   39.902  350.123   42.549   19.599   1.0243   18.562   1.1564 -0.000000 0.000000 
1 1 1   26    0    1 o   24.758   0.7628  621.641   37.436  664.381   51.885  575.228   54.068   25.668   1.0143   23.847   1.1396 -0.000000 0.000000 
1 1 1   26    0    2 o   6.8066   1.4682   57.483   17.878   42.866   23.862   76.188   26.993   5.5244   2.2197   8.0888   1.9224 -0.000000 0.000000 
1 1 1   26    0    3 o   21.312   0.7737  460.818   32.650  471.410   44.573  448.554   47.961   21.593   1.0376   21.032   1.1480 -0.000000 0.000000 
1 1 1   26    0    4 o   27.169   0.7808  747.377   42.107  771.380   57.691  720.014   61.598   27.653   1.0465   26.685   1.1591 -0.000000 0.000000 
1 1 1   26    0    5 o   6.3744   1.5935   54.163   18.425   54.521   24.750   53.718   27.597   6.4859   2.1461   6.2628   2.3560 -0.000000 0.000000 
1 1 1   26    0    6 o   12.904   0.9321  171.932   23.130  142.822   31.532  205.846   34.034   11.660   1.4063   14.149   1.2238 -0.000000 0.000000 
1 1 1   26    0    7 o   16.434   0.8310  274.900   26.954  260.599   36.999  291.074   39.348   15.974   1.1727   16.894   1.1777 -0.000000 0.000000 
1 1 1   26    0    8 o   17.031   0.8176  295.909   27.433  299.827   37.276  291.279   40.519   17.172   1.0956   16.890   1.2139 -0.000000 0.000000 
1 1 1   26    0    9 o   23.637   0.7820  564.935   36.722  559.559   50.379  571.028   53.641   23.524   1.0759   23.751   1.1352 -0.000000 0.000000 
1 1 1   26    0   10 o   23.049   0.7793  536.217   35.677  506.688   48.748  570.277   52.354   22.365   1.0958   23.733   1.1085 -0.000000 0.000000 
1 1 1   26    0   11 o   18.808   0.8141  362.003   30.169  387.516   41.547  333.546   43.879   19.543   1.0703   18.073   1.2269 -0.000000 0.000000 
1 1 1   26    0   12 o   3.0651   1.3172  -2.6107   16.850 -24.5631   22.698   24.340   25.149   2.0483   1.4390   4.0819   2.2068 -0.000000 0.000000 
1 1 1   26    0   13 o   22.303   0.7810  502.211   34.568  470.143   47.100  539.652   50.892   21.530   1.1004   23.076   1.1085 -0.000000 0.000000 
1 1 1   26    0   14 o   16.500   0.8469  277.572   27.394  235.635   37.542  325.330   40.062   15.132   1.2606   17.869   1.1314 -0.000000 0.000000 
1 1 1   26    0   15 o   7.7571   1.4904   72.964   19.960   70.011   27.352   76.328   29.192   7.5744   2.0879   7.9398   2.1273 -0.000000 0.000000 
1 1 1   26    0   16 o   3.1000   1.9330   6.4999   24.382   6.4999   24.382   0.0000   0.0000   3.1000   1.9330   3.1000   1.9330 -0.000000 0.000000 
1 1 1   26    0   17 o   11.371   1.4516  136.943   31.543  136.943   31.543   0.0000   0.0000   11.371   1.4516   11.371   1.4516 -0.000000 0.000000 
1 1 1   26    0   18 f   11.945   1.4171  150.242   32.599  150.242   32.599   0.0000   0.0000   11.945   1.4171   11.945   1.4171 -0.000000 0.000000 
1 1 1   26    0   19 o   22.996   1.1337  537.100   51.850  537.100   51.850   0.0000   0.0000   22.996   1.1337   22.996   1.1337 -0.000000 0.000000 
1 1 1   26    0   20 o   3.1377   1.9682   6.0455   25.669   6.0455   25.669   0.0000   0.0000   3.1377   1.9682   3.1377   1.9682 -0.000000 0.000000 
1 1 1   26    0   21 o   3.0038   1.9619  -2.1373   28.922   0.0000   0.0000  -2.1373   28.922   3.0038   1.9619   3.0038   1.9619 -0.000000 0.000000 
1 1 1   26    0   22 o   9.0997   2.0004   95.855   31.861   0.0000   0.0000   95.855   31.861   9.0997   2.0004   9.0997   2.0004 -0.000000 0.000000 
1 1 1   26    0   23 o   2.5768   1.7393 -10.9667   26.084   0.0000   0.0000 -10.9667   26.084   2.5768   1.7393   2.5768   1.7393 -0.000000 0.000000 
1 1 1   26    0   24 o   2.9177   1.9005  -1.1081   26.873   0.0000   0.0000  -1.1081   26.873   2.9177   1.9005   2.9177   1.9005 -0.000000 0.000000 
1 1 1   26    0   25 o   9.6576   1.3067  105.481   22.519   98.414   31.339  113.025   32.379   9.2496   1.9205   10.066   1.7726 -0.000000 0.000000 
1 1 1   26    0   26 o   3.4673   1.3640  -3.0372   18.431 -42.3260   25.641   38.970   26.513   1.9154   1.3770   5.0193   2.3550 -0.000000 0.000000 
1 1 1   26    0   27 o   2.4317   1.1741 -13.7290   17.825 -11.7010   24.597 -15.9723   25.869   2.4482   1.6629   2.4153   1.6579 -0.000000 0.000000 
1 1 1   26    0   28 o   4.4000   1.6084   29.130   19.173   16.946   26.708   42.086   27.542   3.6124   2.1390   5.1876   2.4025 -0.000000 0.000000 
1 1 1   26    0   29 o   6.4245   1.6981   58.526   20.631   48.678   28.108   70.027   30.377   5.6504   2.4274   7.1985   2.3752 -0.000000 0.000000 
1 1 1   26    0   30 o   3.5143   1.4234   11.453   18.114   32.516   25.317 -10.6407   25.929   4.4952   2.2706   2.5335   1.7171 -0.000000 0.000000 
1 1 1   26    0   31 o   4.6310   1.6371   33.957   18.464   27.670   24.297   42.551   28.406   4.1405   2.1903   5.1214   2.4337 -0.000000 0.000000 
1 1 1   26    0   32 o   5.0692   1.6965   42.184   19.481   42.381   26.321   41.945   28.969   5.1268   2.3499   5.0116   2.4475 -0.000000 0.000000 
1 1 1   26    0   33 o   4.6193   1.6393   36.094   18.547   33.892   25.190   38.702   27.410   4.4753   2.2639   4.7632   2.3714 -0.000000 0.000000 
1 1 1   26    0   34 o   3.9926   1.5274   24.099   18.108   10.431   24.550   40.405   26.816   3.1151   1.9412   4.8702   2.3588 -0.000000 0.000000 
1 1 1   26    0   35 o   2.7517   1.2937  -8.3122   18.152 -22.4413   22.768   16.333   30.070   2.0146   1.4206   3.4888   2.1626 -0.000000 0.000000 
1 1 1   26    0   36 o   2.1323   1.0591 -21.2310   17.386 -10.7459   21.356 -41.8415   29.941   2.1844   1.5012   2.0801   1.4943 -0.000000 0.000000 
1 1 1   26    0   37 o   4.1158   1.5938   31.640   18.754   32.690   24.144   30.043   29.778   4.2271   2.1977   4.0046   2.3089 -0.000000 0.000000 
1 1 1   26    1    0 o   19.158   0.5347  368.534   20.485  362.353   28.940  374.740   29.001   18.997   0.7617   19.320   0.7506 -0.3231220 1.069378 
1 1 1   26    1    1 f   15.653   0.5614  246.131   17.573  240.419   24.740  251.947   24.965   15.469   0.7997   15.837   0.7882 -0.3675652 1.122796 
1 1 1   26    1    2 o   17.093   0.5525  293.523   18.884  287.647   26.648  299.450   26.764   16.920   0.7874   17.265   0.7751 -0.3449268 1.104905 
1 1 1   26    1    3 o   17.125   0.5560  294.730   19.043  290.774   26.942  298.680   26.919   17.010   0.7920   17.241   0.7807 -0.2308750 1.112047 
1 1 1   26    1    4 o   4.7595   1.0548   21.494   11.985   34.123   16.899   8.7135   17.000   5.6856   1.4739   3.8334   1.5094 1.852215 2.109694 
1 1 1   26    1    5 o   24.224   0.5413  589.855   26.212  570.181   37.053  609.565   37.086   23.818   0.7778   24.631   0.7529 -0.8128109 1.082512 
1 1 1   26    1    6 o   19.289   0.5446  374.088   20.996  362.428   29.835  385.531   29.554   18.989   0.7856   19.589   0.7544 -0.5997639 1.089128 
1 1 1   26    1    7 f   31.621   0.5695  1004.93   36.015  1005.20   50.908  1004.66   50.958   31.625   0.8049   31.616   0.8059 0.8724213E-02 1.138975 
1 1 1   26    1    8 o   5.8385   1.0809   35.940   12.872   29.679   18.166   42.253   18.241   5.3535   1.5848   6.3234   1.4702 -0.9698997 2.161703 
1 1 1   26    1    9 o   13.458   0.6263  182.414   16.848  188.617   23.778  176.160   23.875   13.689   0.8685   13.226   0.9026 0.4631605 1.252593 
1 1 1   26    1   10 o   29.338   0.5642  866.512   33.081  904.878   46.773  828.109   46.795   29.993   0.7797   28.684   0.8157 1.308428 1.128437 
1 1 1   26    1   11 o   12.608   0.6439  160.375   16.225  167.147   22.947  153.605   22.944   12.877   0.8910   12.340   0.9297 0.5369816 1.287705 
1 1 1   26    1   12 o   7.0866   0.9583   52.354   13.250   43.905   18.700   60.874   18.777   6.4294   1.4843   7.7437   1.2124 -1.314350 1.916527 
1 1 1   26    1   13 o   16.807   0.5817  284.884   19.507  261.991   27.528  307.973   27.645   16.123   0.8537   17.491   0.7903 -1.367426 1.163319 
1 1 1   26    1   14 o   7.5737   0.9324   59.942   13.630   71.697   19.293   48.230   19.258   8.4070   1.1475   6.7404   1.4700 1.666546 1.864800 
1 1 1   26    1   15 f   18.431   0.5714  342.182   21.058  350.151   29.830  334.265   29.732   18.646   0.7999   18.215   0.8161 0.4305153 1.142750 
1 1 1   26    1   16 o   23.866   0.7819  577.737   37.296  554.222   52.719  601.297   52.770   23.373   1.1278   24.359   1.0832 -0.9859238 1.563710 
1 1 1   26    1   17 o   21.756   0.7902  480.266   34.383  486.542   48.619  473.987   48.630   21.901   1.1100   21.612   1.1251 0.2885876 1.580464 
1 1 1   26    1   18 o   16.551   0.8382  278.729   27.740  286.113   39.277  271.381   39.183   16.774   1.1708   16.329   1.1998 0.4443550 1.676396 
1 1 1   26    1   19 o   31.711   0.8171  1023.73   51.792  983.723   73.267  1063.69   73.222   31.080   1.1787   32.342   1.1320 -1.261257 1.634237 
1 1 1   26    1   20 o   6.6078   1.3097   45.365   19.733   18.135   27.943   72.453   27.870   5.0162   1.9467   8.1994   1.7527 -3.183221 2.619406 
1 1 1   26    1   21 o   18.720   0.8533  358.226   31.931  371.935   45.181  344.547   45.132   19.085   1.1837   18.354   1.2295 0.7310619 1.706657 
1 1 1   26    1   22 o   8.4325   1.3695   78.303   22.603   72.938   32.968   83.062   31.050   8.1267   2.0333   8.7384   1.8350 -0.6117544 2.738951 
1 1 1   26    1   23 o   4.9473   1.2281   6.1714   19.413   49.797   27.557 -36.8057   27.351   6.7509   1.9388   3.1438   1.5081 3.607063 2.456293 
1 1 1   26    1   24 o   2.8792   0.9846 -40.1976   17.456 -54.7796   24.648 -25.5224   24.726   2.5867   1.2804   3.1717   1.4961 -0.5850174 1.969224 
1 1 1   26    1   25 o   4.6286   1.1698   20.080   13.713   21.381   19.196   18.724   19.596   4.7056   1.6500   4.5516   1.6587 0.1539235 2.339600 
1 1 1   26    1   26 o   11.605   0.7182  138.035   16.664  141.466   23.539  134.588   23.594   11.753   1.0014   11.456   1.0297 0.2970314 1.436355 
1 1 1   26    1   27 o   4.7670   1.1384   22.086   13.496   32.892   19.012   11.107   19.163   5.4882   1.6203   4.0457   1.5995 1.442476 2.276841 
1 1 1   26    1   28 o   10.846   0.7465  122.082   16.073  138.646   22.731  105.518   22.731   11.610   0.9790   10.083   1.1272 1.527187 1.492979 
1 1 1   26    1   29 o   6.1722   1.1044   42.706   13.826   33.483   19.581   51.877   19.526   5.4908   1.6499   6.8537   1.4687 -1.362911 2.208899 
1 1 1   26    1   30 o   7.0606   1.0195   54.603   14.156   65.237   20.251   44.441   19.796   7.8457   1.2906   6.2754   1.5787 1.570320 2.039062 
1 1 1   26    1   31 o   3.5934   1.0080   2.7937   12.265   20.764   17.290 -15.4071   17.400   4.4820   1.5663   2.7048   1.2694 1.777166 2.016053 
1 1 1   26    1   32 o   3.8328   1.0420   9.3120   12.245  -4.4763   17.362   22.959   17.273   3.0668   1.3734   4.5988   1.5673 -1.532049 2.083926 
1 1 1   26    1   33 o   6.3370   1.0383   46.829   13.062   58.154   18.506   35.587   18.438   7.1835   1.3373   5.4904   1.5886 1.693057 2.076519 
1 1 1   26    1   34 o   4.0832   1.0720   15.786   12.131   6.9985   17.206   24.472   17.107   3.5340   1.4710   4.6325   1.5599 -1.098521 2.144052 
1 1 1   26    1   35 o   2.6688   0.8922 -17.5510   12.715  -6.9023   18.323 -27.4396   17.657   2.9853   1.3661   2.3524   1.1479 0.6329157 1.784393 
1 1 1   26    1   36 o   3.1812   0.9868  -3.6367   12.823   12.112   18.412 -18.4701   17.869   3.7913   1.5439   2.5711   1.2296 1.220273 1.973674 
1 1 1   26    1   37 o   4.2900   1.0786   19.110   13.044   2.0540   18.460   36.120   18.434   3.2751   1.4442   5.3049   1.6024 -2.029803 2.157204 
1 1 1   26    2    0 o   5.3422   1.0147   29.688   11.641   42.311   16.369   16.769   16.559   6.3485   1.3317   4.3358   1.5314 2.012715 2.029446 
1 1 1   26    2    1 o   15.118   0.5743  229.927   17.318  250.882   24.618  209.399   24.366   15.804   0.7789   14.432   0.8441 1.371202 1.148569 
1 1 1   26    2    2 o   9.7233   0.7085   96.612   13.556  113.582   18.877   78.546   19.478   10.625   0.8883   8.8213   1.1040 1.803946 1.417030 
1 1 1   26    2    3 f   11.421   0.6495  131.409   14.813  140.187   21.003  122.723   20.894   11.803   0.8898   11.039   0.9464 0.7641621 1.298987 
1 1 1   26    2    4 o   14.004   0.6007  198.085   16.718  172.426   23.627  223.812   23.658   13.087   0.9027   14.921   0.7928 -1.834573 1.201378 
1 1 1   26    2    5 o   17.478   0.5526  307.069   19.317  306.198   27.318  307.940   27.318   17.454   0.7826   17.503   0.7804 -0.4981422E-01 1.105185 
1 1 1   26    2    6 o   18.426   0.5572  341.881   20.490  365.239   28.840  318.073   29.117   19.067   0.7563   17.786   0.8185 1.280739 1.114451 
1 1 1   26    2    7 o   40.508   0.6212  1650.79   50.328  1669.31   71.182  1632.28   71.166   40.737   0.8737   40.280   0.8834 0.4569092 1.242469 
1 1 1   26    2    8 o   20.082   0.5568  405.433   22.349  422.106   31.599  388.743   31.614   20.497   0.7708   19.666   0.8038 0.8307133 1.113641 
1 1 1   26    2    9 o   25.733   0.5534  665.987   28.472  681.172   40.131  650.597   40.401   26.031   0.7708   25.436   0.7942 0.5950203 1.106759 
1 1 1   26    2   10 f   17.188   0.5709  297.529   19.609  304.598   27.410  290.119   28.064   17.399   0.7877   16.976   0.8266 0.4237862 1.141786 
1 1 1   26    2   11 o   20.344   0.5529  416.436   22.496  414.716   31.914  418.135   31.713   20.301   0.7860   20.386   0.7778 -0.8481216E-01 1.105822 
1 1 1   26    2   12 o   16.769   0.5805  283.453   19.419  258.830   27.326  308.574   27.601   16.028   0.8524   17.510   0.7881 -1.482059 1.160956 
1 1 1   26    2   13 o   12.003   0.6674  145.889   15.916  125.982   22.377  166.274   22.644   11.164   1.0022   12.841   0.8817 -1.677114 1.334823 
1 1 1   26    2   14 o   17.962   0.5715  324.938   20.531  327.814   29.033  322.061   29.036   18.042   0.8046   17.881   0.8119 0.1601524 1.143063 
1 1 1   26    2   15 o   4.1387   1.0811   12.104   12.481   1.4420   17.698   22.654   17.604   3.4869   1.4741   4.7905   1.5817 -1.303580 2.162127 
1 1 1   26    2   16 o   23.979   0.7830  583.456   37.523  558.322   53.181  608.373   52.950   23.457   1.1336   24.502   1.0805 -1.045094 1.566084 
1 1 1   26    2   17 o   17.025   0.8229  294.511   28.008  305.390   39.690  283.721   39.529   17.343   1.1443   16.707   1.1830 0.6352882 1.645848 
1 1 1   26    2   18 o   12.505   0.9131  159.479   22.814  163.006   33.144  156.303   31.450   12.632   1.3119   12.378   1.2704 0.2543392 1.826183 
1 1 1   26    2   19 o   10.805   1.0347  120.044   22.321  129.690   31.910  110.803   31.235   11.239   1.4196   10.372   1.5058 0.8674412 2.069448 
1 1 1   26    2   20 o   19.266   1.1495  377.872   44.292   0.0000   0.0000  377.872   44.292  ?   ?    19.266   1.1495      ?      ? 
1 1 1   26    2   21 o   12.786   0.9881  168.288   25.264  163.697   35.415  173.045   36.050   12.607   1.4046   12.966   1.3902 -0.3588209 1.976211 
1 1 1   26    2   22 o   9.0102   1.3248   89.091   23.070   78.168   33.400   99.057   31.903   8.4187   2.0112   9.6016   1.7248 -1.182809 2.649505 
1 1 1   26    2   23 o   15.244   0.9144  239.778   27.738  266.539   39.199  212.941   39.255   16.123   1.2156   14.365   1.3664 1.758631 1.828855 
1 1 1   26    2   24 f   6.3331   1.4563   42.781   21.129   44.218   28.869   41.123   31.006   6.4029   2.0183   6.2634   2.1001 0.1394968 2.912698 
1 1 1   26    2   25 o   15.267   0.6355  237.043   19.400  242.420   27.715  231.878   27.163   15.437   0.8977   15.097   0.8996 0.3399458 1.270912 
1 1 1   26    2   26 o   10.427   0.7744  112.283   16.036   97.030   22.611  127.720   22.747   9.6922   1.1664   11.162   1.0190 -1.469869 1.548821 
1 1 1   26    2   27 o   7.0684   1.0621   54.626   14.552   56.739   20.810   52.604   20.357   7.2084   1.4926   6.9285   1.5116 0.2798963 2.124294 
1 1 1   26    2   28 o   3.8032   1.0972   7.6052   13.183   9.2634   18.968   6.0557   18.336   3.9109   1.5762   3.6954   1.5267 0.2155809 2.194327 
1 1 1   26    2   29 o   11.600   0.7139  139.092   16.553  136.486   23.667  141.588   23.160   11.486   1.0303   11.714   0.9886 -0.2282352 1.427845 
1 1 1   26    2   30 o   11.356   0.7219  134.786   16.207  156.910   22.864  112.445   22.975   12.336   0.9267   10.376   1.1071 1.959742 1.443762 
1 1 1   26    2   31 o   12.121   0.6726  152.832   16.246  140.472   23.212  164.698   22.744   11.617   0.9991   12.625   0.9008 -1.008443 1.345188 
1 1 1   26    2   32 o   3.6090   1.0451   7.1402   12.171   12.348   17.201   1.9173   17.225   3.8874   1.5221   3.3306   1.4325 0.5568311 2.090200 
1 1 1   26    2   33 f   2.9008   0.9042 -14.7370   11.761 -38.9040   16.319   11.382   16.965   2.0215   1.0075   3.7801   1.5017 -1.758591 1.808376 
1 1 1   26    2   34 o   9.1496   0.7820   90.089   14.309   88.579   20.206   91.609   20.267   9.0679   1.1142   9.2314   1.0977 -0.1635160 1.564066 
1 1 1   26    2   35 o   3.4449   1.0394   4.2556   12.863   10.889   18.147  -2.4425   18.235   3.7484   1.5303   3.1414   1.4071 0.6069818 2.078891 
1 1 1   26    2   36 o   4.4282   1.0874   19.715   13.333   38.995   19.107   1.4156   18.614   5.5619   1.6194   3.2944   1.4516 2.267496 2.174749 
1 1 1   26    3    0 o   26.589   0.5360  710.008   28.497  723.460   40.327  696.590   40.276   26.841   0.7512   26.336   0.7646 0.5051422 1.071918 
1 1 1   26    3    1 o   3.0834   0.9444  -2.4804   10.847   1.8201   15.176  -6.9719   15.509   3.2767   1.3741   2.8900   1.2959 0.3867068 1.888752 
1 1 1   26    3    2 o   21.336   0.5364  457.402   22.869  433.162   32.192  482.097   32.493   20.763   0.7752   21.909   0.7415 -1.145855 1.072767 
1 1 1   26    3    3 o   3.4137   0.9648   1.8928   10.969   14.684   15.175 -12.1058   15.875   4.0989   1.4641   2.7285   1.2570 1.370384 1.929688 
1 1 1   26    3    4 o   15.036   0.5807  227.460   17.453  220.067   24.759  234.762   24.605   14.791   0.8370   15.280   0.8051 -0.4891920 1.161345 
1 1 1   26    3    5 o   9.5823   0.7225   92.826   13.815   88.286   19.885   97.061   19.208   9.3519   1.0631   9.8126   0.9787 -0.4607534 1.445057 
1 1 1   26    3    6 o   19.044   0.5440  364.327   20.712  349.885   29.092  379.171   29.495   18.660   0.7795   19.428   0.7591 -0.7676525 1.088074 
1 1 1   26    3    7 o   21.520   0.5469  465.254   23.538  463.294   33.436  467.180   33.141   21.474   0.7785   21.565   0.7684 -0.9115028E-01 1.093860 
1 1 1   26    3    8 o   11.719   0.6619  138.325   15.513  139.150   21.861  137.488   22.017   11.755   0.9299   11.683   0.9422 0.7149792E-01 1.323776 
1 1 1   26    3    9 f   12.472   0.6474  157.189   16.090  171.641   22.677  142.536   22.833   13.056   0.8685   11.889   0.9603 1.167432 1.294768 
1 1 1   26    3   10 o   19.502   0.5562  382.574   21.690  374.438   30.403  391.006   30.953   19.290   0.7880   19.713   0.7851 -0.4226131 1.112363 
1 1 1   26    3   11 o   20.294   0.5536  414.461   22.454  432.860   31.880  396.347   31.632   20.743   0.7684   19.845   0.7970 0.8986206 1.107117 
1 1 1   26    3   12 o   10.290   0.7016  107.118   14.401   98.089   20.322  116.226   20.411   9.8493   1.0316   10.730   0.9511 -0.8808746 1.403159 
1 1 1   26    3   13 o   12.235   0.6552  151.213   16.009  161.009   22.669  141.466   22.612   12.634   0.8972   11.836   0.9552 0.7983589 1.310485 
1 1 1   26    3   14 o   7.0475   0.9817   52.523   13.477   37.613   19.071   67.396   19.047   5.9465   1.5776   8.1484   1.1688 -2.201953 1.963335 
1 1 1   26    3   15 o   20.181   0.5636  410.162   22.746  417.529   32.235  402.856   32.100   20.362   0.7915   19.999   0.8025 0.3629284 1.127207 
1 1 1   26    3   16 o   5.0152   1.2674   21.809   16.714   9.3745   24.848   32.085   22.588   4.4298   1.7974   5.6005   1.7874 -1.170721 2.534869 
1 1 1   26    3   17 o   6.0799   1.3430   38.162   18.429   28.663   26.191   47.476   25.936   5.5037   1.9275   6.6561   1.8706 -1.152326 2.685957 
1 1 1   26    3   18 o   10.324   1.0818  112.121   21.493   92.375   30.552  131.468   30.242   9.3095   1.7037   11.338   1.3336 -2.028860 2.163570 
1 1 1   26    3   19 o   8.9475   1.2003   85.587   20.692   84.036   29.392   87.110   29.135   8.8579   1.7211   9.0371   1.6736 -0.1791592 2.400677 
1 1 1   26    3   20 o   3.5852   1.6183 -11.4682   24.646   0.0000   0.0000 -11.4682   24.646  ?   ?    3.5852   1.6183      ?      ? 
1 1 1   26    3   21 o   3.2368   1.0758 -26.5633   17.991 -16.4369   25.141 -37.1907   25.755   3.4668   1.5915   3.0067   1.4478 0.4600844 2.151522 
1 1 1   26    3   22 o   9.1702   1.2629   91.046   22.324   93.609   31.328   88.403   31.819   9.3187   1.7451   9.0217   1.8261 0.2970324 2.525844 
1 1 1   26    3   23 o   7.8899   1.3701   68.767   21.501   74.700   30.411   62.838   30.403   8.2437   1.8855   7.5362   1.9883 0.7074432 2.740152 
1 1 1   26    3   24 o   11.532   1.0651  140.409   24.075  170.035   33.889  110.225   34.208   12.831   1.3206   10.233   1.6714 2.597703 2.130220 
1 1 1   26    3   25 o   12.266   0.7261  155.283   17.377  115.029   24.187  198.229   24.983   10.574   1.1437   13.957   0.8950 -3.382826 1.452246 
1 1 1   26    3   26 o   12.291   0.7048  154.638   17.286  141.301   24.107  168.752   24.800   11.737   1.0270   12.845   0.9654 -1.108330 1.409510 
1 1 1   26    3   27 o   4.4022   1.1367   17.104   13.291   10.247   18.788   23.971   18.803   3.9697   1.5793   4.8348   1.6354 -0.8651259 2.273438 
1 1 1   26    3   28 f   2.7954   0.9135 -15.2679   12.371  -3.5387   17.461 -27.0889   17.529   3.1688   1.4006   2.4220   1.1731 0.7467875 1.826963 
1 1 1   26    3   29 o   7.8517   0.9585   66.471   14.479   51.166   20.046   83.165   20.936   6.7840   1.5157   8.9193   1.1736 -2.135212 1.916936 
1 1 1   26    3   30 o   4.5596   1.1367   21.107   12.900   21.685   18.084   20.508   18.407   4.5939   1.6020   4.5252   1.6129 0.6865835E-01 2.273316 
1 1 1   26    3   31 o   3.5775   1.0372   5.4271   12.259   13.760   17.172  -3.2347   17.507   4.0047   1.5334   3.1504   1.3969 0.8543422 2.074347 
1 1 1   26    3   32 o   8.2958   0.8533   73.919   14.097   66.017   19.790   82.058   20.084   7.8168   1.2659   8.7748   1.1444 -0.9579740 1.706520 
1 1 1   26    3   33 o   5.7052   1.0702   38.265   13.349   55.801   18.746   20.222   19.015   7.0012   1.3878   4.4092   1.6295 2.591984 2.140415 
1 1 1   26    3   34 o   5.2758   1.1086   33.053   12.624   28.772   17.711   37.474   17.998   4.9453   1.5832   5.6063   1.5522 -0.6610160 2.217154 
1 1 1   26    3   35 o   4.4291   1.1257   22.025   13.053   28.754   17.965   14.500   18.997   4.8773   1.5972   3.9809   1.5867 0.8964682 2.251361 
1 1 1   26    3   36 o   5.0847   1.0678   29.657   13.675   6.3068   19.202   53.684   19.479   3.5382   1.5169   6.6311   1.5034 -3.092940 2.135683 
1 1 1   26    4    0 o   14.128   0.5772  201.094   16.268  213.578   22.756  188.044   23.267   14.580   0.7804   13.675   0.8507 0.9052763 1.154411 
1 1 1   26    4    1 o   22.310   0.5329  499.975   23.747  468.377   33.331  532.549   33.843   21.591   0.7719   23.028   0.7348 -1.436693 1.065700 
1 1 1   26    4    2 o   14.486   0.5780  211.027   16.740  214.131   23.520  207.840   23.830   14.595   0.8058   14.376   0.8288 0.2181625 1.155912 
1 1 1   26    4    3 o   8.4016   0.7954   72.119   13.126   87.872   18.598   56.488   18.527   9.3353   0.9961   7.4679   1.2404 1.867376 1.590875 
1 1 1   26    4    4 f   18.410   0.5496  340.665   20.233  350.245   28.697  331.196   28.531   18.668   0.7686   18.152   0.7859 0.5168114 1.099268 
1 1 1   26    4    5 o   19.236   0.5499  371.990   21.147  358.564   29.905  385.420   29.908   18.887   0.7917   19.585   0.7635 -0.6980419 1.099874 
1 1 1   26    4    6 o   17.125   0.5653  294.733   19.359  301.089   27.403  288.401   27.352   17.310   0.7916   16.939   0.8074 0.3703098 1.130658 
1 1 1   26    4    7 o   14.899   0.5919  223.283   17.623  212.092   24.856  234.595   24.990   14.522   0.8558   15.276   0.8179 -0.7547464 1.183818 
1 1 1   26    4    8 o   6.1538   1.0319   40.113   12.506   38.801   18.011   41.334   17.379   6.0534   1.4962   6.2541   1.4216 -0.2006979 2.063890 
1 1 1   26    4    9 o   26.611   0.5547  712.357   29.525  709.722   41.602  715.032   41.908   26.562   0.7831   26.661   0.7860 -0.9860611E-01 1.109492 
1 1 1   26    4   10 o   13.552   0.6156  185.118   16.651  200.581   23.741  170.148   23.361   14.112   0.8412   12.991   0.8991 1.121160 1.231227 
1 1 1   26    4   11 o   4.6956   1.0630   19.972   12.291   5.8509   17.239   34.571   17.528   3.6797   1.4956   5.7115   1.5111 -2.031877 2.126063 
1 1 1   26    4   12 o   19.225   0.5647  373.371   21.604  415.464   30.517  331.081   30.588   20.322   0.7508   18.127   0.8437 2.194937 1.129392 
1 1 1   26    4   13 o   16.430   0.5830  272.047   19.144  259.542   27.018  284.656   27.131   16.048   0.8418   16.812   0.8069 -0.7637730 1.166036 
1 1 1   26    4   14 o   6.2789   1.0619   41.968   13.160   44.021   18.694   39.951   18.529   6.4331   1.4833   6.1247   1.5199 0.3083997 2.123712 
1 1 1   26    4   15 o   18.763   0.5699  354.659   21.383  348.127   30.265  361.169   30.214   18.589   0.8141   18.936   0.7978 -0.3477745 1.139823 
1 1 1   26    4   16 o   19.349   0.7901  379.922   30.562  374.350   43.623  385.294   42.829   19.205   1.1357   19.493   1.0986 -0.2879524 1.580101 
1 1 1   26    4   17 o   7.2914   1.2974   57.700   19.268   42.156   27.503   72.684   27.003   6.3375   1.9655   8.2453   1.6941 -1.907765 2.594885 
1 1 1   26    4   18 o   8.1593   1.2193   71.733   19.269   77.064   26.835   66.059   27.685   8.5012   1.6377   7.8174   1.8069 0.6838026 2.438670 
1 1 1   26    4   19 o   8.4577   1.2128   76.204   19.779   86.626   29.232   67.404   26.860   9.0075   1.6846   7.9080   1.7451 1.099504 2.425514 
1 1 1   26    4   20 o   18.792   0.8328  356.614   31.300   0.0000   0.0000  356.614   31.300  ?   ?    18.792   0.8328      ?      ? 
1 1 1   26    4   21 o   14.152   0.9525  207.210   26.570  166.136   37.249  249.756   37.910   12.679   1.4690   15.626   1.2130 -2.947457 1.905083 
1 1 1   26    4   22 o   16.920   0.8748  293.387   29.594  282.995   41.643  303.989   42.063   16.612   1.2534   17.228   1.2208 -0.6161861 1.749666 
1 1 1   26    4   23 o   14.451   0.9508  215.630   27.459  211.239   39.368  219.789   38.320   14.297   1.3768   14.606   1.3118 -0.3082361 1.901660 
1 1 1   26    4   24 o   14.213   0.8445  218.598   21.747  237.844   26.506  178.953   38.042   15.312   0.8655   13.114   1.4505 2.198223 1.689079 
1 1 1   26    4   25 o   6.1885   1.1260   41.906   14.187   33.135   19.925   50.926   20.206   5.5381   1.6644   6.8390   1.5170 -1.300868 2.251984 
1 1 1   26    4   26 o   19.409   0.5916  383.266   22.939  407.869   32.690  359.397   32.198   20.031   0.8160   18.787   0.8569 1.243576 1.183267 
1 1 1   26    4   27 o   2.7441   0.9065 -15.9652   12.400 -21.6816   17.600 -10.3317   17.472   2.5734   1.2278   2.9149   1.3339 -0.3415365 1.812957 
1 1 1   26    4   28 o   9.1376   0.8373   87.113   15.299   85.971   21.354   88.317   21.929   9.0787   1.1761   9.1965   1.1922 -0.1177464 1.674672 
1 1 1   26    4   29 o   9.9358   0.7759  102.854   15.348   91.212   21.559  114.818   21.855   9.3445   1.1535   10.527   1.0380 -1.182537 1.551831 
1 1 1   26    4   30 o   2.5167   0.8463 -20.0898   11.784 -12.2070   16.438 -28.4220   16.901   2.7186   1.2618   2.3149   1.1282 0.4037204 1.692628 
1 1 1   26    4   31 o   7.4016   0.9759   63.538   13.892   28.653   19.603   98.739   19.691   5.0763   1.6687   9.7270   1.0122 -4.650727 1.951710 
1 1 1   26    4   32 o   5.3448   1.1176   33.209   12.983   26.466   18.580   39.644   18.150   4.8487   1.6257   5.8409   1.5340 -0.9922242 2.235156 
1 1 1   26    4   33 o   9.5369   0.7837   98.535   14.615  120.614   20.650   76.376   20.688   10.697   0.9652   8.3766   1.2348 2.320490 1.567321 
1 1 1   26    4   34 o   5.1885   1.1299   32.400   13.045   37.049   17.637   26.787   19.383   5.5747   1.5338   4.8024   1.6595 0.7722726 2.259710 
1 1 1   26    4   35 o   2.9867   0.9520  -3.6842   11.920  -4.9948   15.908  -2.0066   17.999   2.8401   1.2893   3.1333   1.4011 -0.2932341 1.904072 
1 1 1   26    4   36 o   4.1522   1.1454   18.237   13.777   21.154   19.574   15.374   19.395   4.3186   1.6411   3.9857   1.5982 0.3328960 2.290716 
1 1 1   26    5    0 o   22.666   0.5284  515.741   23.942  492.987   33.460  539.616   34.274   22.153   0.7552   23.179   0.7393 -1.026192 1.056861 
1 1 1   26    5    1 o   6.2123   0.9467   40.531   11.712   28.333   16.640   52.505   16.486   5.2173   1.5090   7.2073   1.1437 -1.990061 1.893447 
1 1 1   26    5    2 o   28.013   0.5449  788.646   30.527  789.230   42.979  788.051   43.368   28.024   0.7668   28.002   0.7744 0.2228928E-01 1.089805 
1 1 1   26    5    3 o   18.595   0.5448  347.602   20.247  332.352   28.585  362.958   28.683   18.183   0.7860   19.006   0.7546 -0.8226719 1.089600 
1 1 1   26    5    4 o   18.839   0.5453  356.805   20.513  331.952   28.851  382.215   29.172   18.172   0.7938   19.505   0.7478 -1.332989 1.090569 
1 1 1   26    5    5 o   11.749   0.6471  138.962   15.183  148.926   21.636  129.296   21.311   12.166   0.8892   11.332   0.9403 0.8342524 1.294211 
1 1 1   26    5    6 o   10.114   0.7060  103.103   14.279  101.383   20.260  104.801   20.129   10.029   1.0100   10.199   0.9868 -0.1694460 1.412073 
1 1 1   26    5    7 o   21.849   0.5451  479.676   23.812  494.603   33.836  465.031   33.516   22.187   0.7625   21.511   0.7790 0.6757355 1.090116 
1 1 1   26    5    8 o   12.315   0.6453  153.851   15.785  166.718   21.745  139.518   22.950   12.870   0.8448   11.760   0.9757 1.109406 1.290651 
1 1 1   26    5    9 o   8.2526   0.8291   69.256   13.635   75.098   19.138   63.234   19.431   8.6129   1.1110   7.8924   1.2310 0.7204843 1.658192 
1 1 1   26    5   10 o   13.136   0.6313  174.193   16.513  154.300   23.165  194.747   23.547   12.367   0.9366   13.905   0.8467 -1.537828 1.262563 
1 1 1   26    5   11 o   6.1091   1.0399   40.302   12.783   28.429   18.603   50.921   17.594   5.2529   1.6145   6.9654   1.3111 -1.712445 2.079751 
1 1 1   26    5   12 o   7.7972   0.9075   63.487   13.529   47.825   18.933   79.830   19.340   6.7161   1.4518   8.8783   1.0892 -2.162144 1.814935 
1 1 1   26    5   13 o   12.823   0.6425  165.971   16.470  160.282   23.290  171.661   23.294   12.601   0.9241   13.045   0.8928 -0.4437037 1.284967 
1 1 1   26    5   14 o   3.7589   1.0458   6.2686   12.132   16.593   17.165  -4.0392   17.151   4.3383   1.5563   3.1796   1.3974 1.158686 2.091639 
1 1 1   26    5   15 o   2.4059   0.8167 -23.4242   11.406 -19.2293   16.233 -27.5145   16.029   2.5281   1.1984   2.2837   1.1098 0.2443690 1.633320 
1 1 1   26    5   16 o   5.2794   1.3225   24.963   17.725   33.503   25.482   16.958   24.670   5.7678   1.9029   4.7909   1.8372 0.9769473 2.645021 
1 1 1   26    5   17 o   15.967   0.8357  259.845   26.631  244.535   38.070  274.516   37.268   15.495   1.2285   16.440   1.1335 -0.9446363 1.671483 
1 1 1   26    5   18 o   27.354   0.7942  760.795   43.432  737.898   61.399  783.727   61.446   26.935   1.1398   27.772   1.1062 -0.8373566 1.588343 
1 1 1   26    5   19 o   6.7895   1.3367   49.849   19.561   31.915   28.283   66.292   27.082   5.7451   2.0035   7.8339   1.7702 -2.088756 2.673483 
1 1 1   26    5   20 o   17.242   0.8495  300.442   29.295   0.0000   0.0000  300.442   29.295  ?   ?    17.242   0.8495      ?      ? 
1 1 1   26    5   21 o   19.394   0.8433  384.377   32.697  369.159   45.833  400.150   46.660   18.998   1.2062   19.790   1.1789 -0.7912407 1.686648 
1 1 1   26    5   22 o   18.416   0.8565  347.252   31.534  334.549   44.152  360.479   45.053   18.068   1.2218   18.763   1.2006 -0.6949635 1.712954 
1 1 1   26    5   23 o   7.8123   1.3310   67.348   21.272   41.867   29.733   94.066   30.446   6.2875   2.0546   9.3371   1.6927 -3.049634 2.662073 
1 1 1   26    5   24 o   14.492   0.8029  214.638   21.943  213.034   26.865  217.853   38.033   14.471   0.9282   14.513   1.3103 -0.4116344E-01 1.605791 
1 1 1   26    5   25 o   11.762   0.8760  140.774   19.344  136.135   23.449  150.655   34.223   11.530   1.0169   11.994   1.4267 -0.4636908 1.752031 
1 1 1   26    5   26 o   13.596   0.6636  189.627   17.946  211.280   25.338  167.829   25.422   14.395   0.8801   12.796   0.9934 1.598989 1.327147 
1 1 1   26    5   27 o   2.9834   0.9447 -11.9112   12.462   4.3851   17.548 -28.4927   17.701   3.5555   1.4832   2.4113   1.1705 1.144227 1.889413 
1 1 1   26    5   28 o   15.772   0.6161  254.727   19.425  244.989   27.334  264.664   27.612   15.462   0.8839   16.082   0.8585 -0.6199102 1.232173 
1 1 1   26    5   29 f   4.2396   1.0850   14.179   13.016  -1.2977   18.702   28.718   18.126   3.3630   1.4691   5.1162   1.5971 -1.753206 2.170050 
1 1 1   26    5   30 o   11.569   0.7180  139.238   16.594  145.819   23.409  132.590   23.527   11.856   0.9872   11.282   1.0427 0.5740747 1.435925 
1 1 1   26    5   31 o   3.3401   0.9714  -1.7889   11.941   17.047   16.751 -21.2478   17.026   4.1877   1.5324   2.4925   1.1941 1.695238 1.942721 
1 1 1   26    5   32 o   3.9487   1.0860   13.578   12.317   14.036   17.236   13.099   17.609   3.9674   1.5319   3.9300   1.5397 0.3742075E-01 2.171953 
1 1 1   26    5   33 o   7.6826   0.9673   68.442   14.074   84.725   19.234   49.675   20.649   8.9041   1.0801   6.4612   1.6051 2.442897 1.934661 
1 1 1   26    5   34 o   5.9757   1.0187   43.115   13.737   66.516   18.789   16.239   20.136   7.7867   1.2065   4.1647   1.6418 3.621970 2.037443 
1 1 1   26    5   35 o   3.6702   1.0647   9.6513   12.546   5.4222   17.150   14.521   18.403   3.3947   1.4439   3.9457   1.5651 -0.5509403 2.129393 
1 1 1   26    5   36 o   7.8186   0.9954   73.429   14.972   61.898   21.895   83.557   20.519   7.0215   1.5954   8.6158   1.1908 -1.594335 1.990790 
1 1 1   26    6    0 o   33.823   0.5666  1150.10   38.325  1147.45   53.883  1152.82   54.522   33.784   0.7975   33.862   0.8051 -0.7727814E-01 1.133166 
1 1 1   26    6    1 o   23.756   0.5317  566.854   25.259  553.770   35.399  580.426   36.054   23.476   0.7539   24.035   0.7500 -0.5589561 1.063462 
1 1 1   26    6    2 o   15.445   0.7216  242.329   20.500  245.037   24.652  236.258   36.910   15.613   0.7895   15.277   1.2080 0.3355007 1.443111 
1 1 1   26    6    3 o   16.763   0.6882  274.960   21.582  260.990   25.948  306.320   38.877   16.112   0.8052   17.413   1.1163 -1.300884 1.376412 
1 1 1   26    6    4 o   22.539   0.5364  510.334   24.176  517.216   34.115  503.392   34.266   22.692   0.7517   22.385   0.7654 0.3071232 1.072774 
1 1 1   26    6    5 o   14.202   0.5958  202.922   16.902  215.968   23.997  190.077   23.810   14.658   0.8186   13.747   0.8660 0.9109125 1.191652 
1 1 1   26    6    6 o   12.566   0.6383  160.277   15.802  193.358   22.464  127.878   22.232   13.869   0.8099   11.264   0.9869 2.604572 1.276647 
1 1 1   26    6    7 o   3.0958   0.9383  -3.6387   11.001 -15.2029   15.971   6.8019   15.175   2.6301   1.2284   3.5615   1.4186 -0.9314084 1.876503 
1 1 1   26    6    8 o   15.897   0.5737  254.294   18.234  252.378   25.460  256.312   26.127   15.836   0.8039   15.957   0.8186 -0.1210566 1.147333 
1 1 1   26    6    9 o   25.397   0.5495  649.102   27.898  623.871   39.384  674.511   39.523   24.899   0.7909   25.895   0.7631 -0.9964142 1.099020 
1 1 1   26    6   10 o   21.806   0.5513  478.857   24.026  495.298   33.744  461.950   34.217   22.190   0.7603   21.423   0.7986 0.7665348 1.102676 
1 1 1   26    6   11 o   15.206   0.5923  232.906   18.001  221.680   25.265  244.480   25.655   14.832   0.8517   15.580   0.8233 -0.7479973 1.184595 
1 1 1   26    6   12 o   9.3816   0.7628   89.113   14.312   87.317   20.088   90.965   20.396   9.2853   1.0817   9.4779   1.0760 -0.1926603 1.525687 
1 1 1   26    6   13 o   8.8156   0.8500   81.356   14.156   59.304   19.989  103.545   20.051   7.5103   1.3817   10.121   0.9906 -2.610647 1.700059 
1 1 1   26    6   14 o   3.9385   1.0601   9.8359   12.010   18.652   17.077   1.2097   16.893   4.4772   1.5571   3.3997   1.4389 1.077477 2.120103 
1 1 1   26    6   15 o   7.7219   1.0959   65.903   15.758   74.047   19.655   51.251   26.365   8.5400   1.1508   6.9038   1.8653 1.636217 2.191721 
1 1 1   26    6   16 o   12.648   0.9224  163.254   23.325  166.686   32.814  159.748   33.163   12.786   1.2832   12.509   1.3255 0.2769670 1.844844 
1 1 1   26    6   17 o   16.697   0.8259  283.343   27.559  299.656   39.612  268.040   38.366   17.166   1.1538   16.228   1.1821 0.9374905 1.651843 
1 1 1   26    6   18 o   15.321   0.8647  240.201   26.398  220.682   37.778  258.824   36.902   14.695   1.2854   15.947   1.1570 -1.251842 1.729414 
1 1 1   26    6   19 f   23.944   0.7950  583.174   38.064  597.657   54.252  569.132   53.419   24.239   1.1191   23.650   1.1294 0.5892162 1.589954 
1 1 1   26    6   20 o   11.077   1.0631  124.824   23.553   0.0000   0.0000  124.824   23.553  ?   ?    11.077   1.0631      ?      ? 
1 1 1   26    6   21 o   9.2315   1.2848   92.646   22.848   85.956   32.854   98.912   31.796   8.8670   1.9091   9.5961   1.7199 -0.7290831 2.569548 
1 1 1   26    6   22 o   5.4157   1.4187   25.873   20.433   29.449   29.342   22.508   28.469   5.6099   2.0319   5.2214   1.9804 0.3885098 2.837329 
1 1 1   26    6   23 o   9.5400   1.2179   98.401   22.357   72.785   31.251  125.257   31.998   8.1013   1.9518   10.979   1.4573 -2.877458 2.435829 
1 1 1   26    6   24 o   5.9880   1.3372   34.680   16.877   27.175   20.195   52.062   30.733   5.1325   1.6941   6.8436   2.0694 -1.711122 2.674400 
1 1 1   26    6   25 o   13.747   0.8167  194.083   21.200  192.173   25.979  197.890   36.676   13.716   0.9470   13.778   1.3309 -0.6215954E-01 1.633462 
1 1 1   26    6   26 o   18.625   0.5947  353.230   22.153  354.486   31.521  352.004   31.142   18.656   0.8448   18.594   0.8374 0.6250000E-01 1.189498 
1 1 1   26    6   27 o   11.437   0.7163  134.761   16.380  130.112   23.050  139.503   23.281   11.234   1.0259   11.641   1.0000 -0.4070902 1.432640 
1 1 1   26    6   28 o   6.9845   1.0498   53.882   14.218   58.397   20.305   49.538   19.916   7.2941   1.4430   6.6750   1.5252 0.6190357 2.099633 
1 1 1   26    6   29 o   8.8174   0.8293   81.597   14.602   86.483   20.625   76.686   20.675   9.0956   1.1338   8.5391   1.2106 0.5565596 1.658611 
1 1 1   26    6   30 o   4.7345   1.0756   22.264   12.777   6.1877   18.032   38.476   18.108   3.6389   1.5095   5.8301   1.5327 -2.191185 2.151252 
1 1 1   26    6   31 f   3.3869   0.9982   1.4107   12.024   13.993   16.876 -11.5638   17.137   3.9838   1.5214   2.7900   1.2926 1.193721 1.996397 
1 1 1   26    6   32 o   4.1045   1.1046   14.767   12.909   6.5994   17.932   23.553   18.598   3.5852   1.4978   4.6237   1.6239 -1.038470 2.209194 
1 1 1   26    6   33 f   8.7255   0.8055   82.061   14.056   80.782   19.776   83.366   19.982   8.6550   1.1424   8.7960   1.1359 -0.1409769 1.611012 
1 1 1   26    6   34 o   4.2731   0.9835   15.692   12.450   38.955   16.755 -12.9879   18.603   5.7271   1.4587   2.8191   1.3196 2.908000 1.967055 
1 1 1   26    6   35 o   4.3777   1.1193   19.901   13.098   9.2449   17.625   33.044   19.574   3.6118   1.4948   5.1437   1.6663 -1.531893 2.238523 
1 1 1   26    6   36 o   4.2959   1.1179   21.490   12.779   26.166   17.972   16.707   18.175   4.5977   1.5974   3.9941   1.5644 0.6036315 2.235891 
1 1 1   26    7    0 o   23.196   0.6794  550.412   28.936  563.652   34.865  521.110   51.869   23.688   0.7359   22.704   1.1423 0.9837379 1.358834 
1 1 1   26    7    1 o   33.107   0.6979  1091.02   43.169  1066.69   52.156  1143.95   76.926   32.574   0.8006   33.641   1.1433 -1.067097 1.395755 
1 1 1   26    7    2 o   12.291   0.6224  153.236   15.149  175.538   21.244  130.160   21.609   13.215   0.8038   11.368   0.9505 1.847255 1.244766 
1 1 1   26    7    3 o   14.826   0.5747  220.936   17.042  221.303   24.021  220.565   24.181   14.839   0.8094   14.813   0.8162 0.2541828E-01 1.149494 
1 1 1   26    7    4 o   17.178   0.5599  296.478   19.231  287.138   27.009  306.082   27.388   16.903   0.7989   17.453   0.7846 -0.5502033 1.119762 
1 1 1   26    7    5 o   15.426   0.5754  239.638   17.710  220.883   25.063  258.340   25.028   14.819   0.8456   16.033   0.7805 -1.214189 1.150791 
1 1 1   26    7    6 o   9.2023   0.7475   85.658   13.720   78.289   19.362   93.092   19.446   8.8003   1.1000   9.6042   1.0123 -0.8039017 1.494971 
1 1 1   26    7    7 o   21.737   0.5431  475.483   23.595  457.839   33.471  492.913   33.267   21.333   0.7845   22.141   0.7513 -0.8075695 1.086199 
1 1 1   26    7    8 o   19.369   0.5547  377.979   21.453  401.070   30.262  354.650   30.418   19.969   0.7577   18.770   0.8103 1.198889 1.109375 
1 1 1   26    7    9 o   4.1099   1.0758   13.141   11.903   7.9087   16.740   18.491   16.927   3.7562   1.4919   4.4636   1.5503 -0.7074046 2.151535 
1 1 1   26    7   10 o   22.599   0.5501  513.833   24.857  495.581   34.865  532.701   35.449   22.190   0.7856   23.009   0.7703 -0.8188877 1.100276 
1 1 1   26    7   11 o   17.857   0.5684  321.135   20.261  295.137   28.382  348.149   28.931   17.116   0.8291   18.598   0.7778 -1.481991 1.136851 
1 1 1   26    7   12 o   9.6673   0.7498   95.019   14.414  105.965   20.299   83.888   20.470   10.239   0.9913   9.0959   1.1252 1.142838 1.499606 
1 1 1   26    7   13 o   15.398   0.5963  238.991   18.349  226.163   25.786  252.148   26.115   14.977   0.8609   15.819   0.8254 -0.8422384 1.192668 
1 1 1   26    7   14 o   22.273   0.5544  499.803   24.684  483.448   35.027  515.939   34.792   21.908   0.7994   22.638   0.7684 -0.7304344 1.108867 
1 1 1   26    7   15 o   19.099   0.6755  363.376   24.721  350.843   30.590  386.968   41.970   18.658   0.8198   19.541   1.0739 -0.8826733 1.351047 
1 1 1   26    7   16 o   17.063   0.8132  296.186   27.718  283.742   39.563  308.182   38.845   16.702   1.1844   17.423   1.1147 -0.7212029 1.626467 
1 1 1   26    7   17 o   20.719   0.7925  435.990   32.789  470.743   47.084  403.264   45.689   21.529   1.0935   19.910   1.1474 1.618166 1.585005 
1 1 1   26    7   18 o   5.1158   1.3283   20.239   18.783   35.555   26.290   4.2689   26.846   5.8968   1.9322   4.3348   1.8231 1.561976 2.656555 
1 1 1   26    7   19 o   24.767   0.7941  624.539   39.331  627.226   56.015  621.925   55.237   24.817   1.1286   24.716   1.1174 0.1006908 1.588166 
1 1 1   26    7   20 o   11.071   1.0565  124.695   23.392   0.0000   0.0000  124.695   23.392  ?   ?    11.071   1.0565      ?      ? 
1 1 1   26    7   21 o   10.010   1.2430  110.175   23.424  157.496   33.483   64.814   32.782   12.367   1.3538   7.6525   2.0851 4.714047 2.486062 
1 1 1   26    7   22 o   11.222   1.1535  136.393   24.302   97.887   34.609  173.848   34.133   9.4550   1.8962   12.989   1.3139 -3.534051 2.306901 
1 1 1   26    7   23 o   5.4494   1.3970   27.584   19.704   22.254   27.362   33.326   28.398   5.1364   1.9431   5.7624   2.0076 -0.6260543 2.793955 
1 1 1   26    7   24 o   4.2363   1.1827   10.721   15.681   21.786   19.232 -11.2221   27.083   4.7270   1.6519   3.7456   1.6931 0.9813313 2.365434 
1 1 1   26    7   25 o   4.3522   1.2072   13.732   15.432   20.464   18.716  -0.5673   27.276   4.6037   1.6279   4.1008   1.7831 0.5029035 2.414439 
1 1 1   26    7   26 o   10.656   0.7522  117.021   15.981  105.433   22.370  129.098   22.837   10.104   1.1070   11.208   1.0188 -1.103806 1.504483 
1 1 1   26    7   27 o   8.9595   0.8474   84.077   15.120   76.359   21.544   91.567   21.224   8.5322   1.2625   9.3868   1.1305 -0.8545942 1.694719 
1 1 1   26    7   28 o   8.7426   0.8332   79.912   14.561   76.553   20.441   83.371   20.746   8.5506   1.1953   8.9346   1.1610 -0.3839808 1.666345 
1 1 1   26    7   29 o   3.8553   1.0772   9.5586   12.642   1.6275   18.002   17.277   17.759   3.4257   1.4687   4.2849   1.5763 -0.8591840 2.154491 
1 1 1   26    7   30 o   8.8234   0.8938   85.845   14.741   60.857   21.028  109.989   20.670   7.3716   1.4777   10.275   1.0058 -2.903566 1.787549 
1 1 1   26    7   31 o   4.6653   1.1109   22.641   12.954   11.130   18.198   34.467   18.445   3.8740   1.5500   5.4566   1.5918 -1.582594 2.221739 
1 1 1   26    7   32 o   6.2834   1.0558   46.047   13.094   49.759   18.384   42.225   18.655   6.5752   1.4380   5.9916   1.5463 0.5835714 2.111619 
1 1 1   26    7   33 o   2.9269   0.9291  -5.8786   11.691   2.9759   16.075 -15.8217   17.034   3.2451   1.3895   2.6086   1.2339 0.6365392 1.858282 
1 1 1   26    7   34 o   3.0118   0.9598  -3.8994   12.038  -5.9597   15.820  -1.0651   18.555   2.8013   1.2771   3.2222   1.4330 -0.4209003 1.919509 
1 1 1   26    7   35 o   3.6117   1.0470   8.3672   12.370   0.3337   16.900   17.638   18.155   3.1271   1.3802   4.0964   1.5748 -0.9693036 2.094023 
1 1 1   26    7   36 o   3.5658   0.9975  -3.4519   13.129   30.720   19.409 -32.2736   17.825   4.8936   1.6615   2.2380   1.1043 2.655666 1.994979 
1 1 1   26    8    0 o   28.772   0.5434  831.503   31.264  823.428   43.698  839.972   44.749   28.630   0.7632   28.914   0.7738 -0.2843056 1.086849 
1 1 1   26    8    1 o   23.246   0.5327  542.265   24.746  513.210   34.484  573.113   35.532   22.603   0.7628   23.888   0.7437 -1.285406 1.065355 
1 1 1   26    8    2 o   21.634   0.5333  470.026   23.069  453.225   32.403  487.293   32.851   21.241   0.7627   22.027   0.7457 -0.7860413 1.066688 
1 1 1   26    8    3 o   18.874   0.5413  357.977   20.427  365.901   28.834  349.993   28.942   19.085   0.7554   18.664   0.7754 0.4217567 1.082513 
1 1 1   26    8    4 o   3.8730   0.9984   8.2719   11.394   23.355   15.854  -7.8405   16.386   4.7981   1.4930   2.9478   1.3261 1.850266 1.996898 
1 1 1   26    8    5 o   20.589   0.5390  426.324   22.188  438.318   31.298  414.207   31.459   20.882   0.7494   20.296   0.7750 0.5860767 1.078059 
1 1 1   26    8    6 o   31.228   0.5631  981.309   35.166  980.887   49.676  981.734   49.789   31.222   0.7955   31.235   0.7970 -0.1311874E-01 1.126110 
1 1 1   26    8    7 o   20.352   0.5487  416.821   22.321  399.340   31.474  434.508   31.659   19.921   0.7900   20.784   0.7616 -0.8632545 1.097327 
1 1 1   26    8    8 f   25.590   0.5497  659.227   28.114  683.655   39.660  634.552   39.860   26.070   0.7606   25.110   0.7937 0.9602184 1.099340 
1 1 1   26    8    9 o   20.364   0.5514  417.296   22.451  402.725   31.567  432.213   31.939   20.003   0.7891   20.725   0.7705 -0.7224846 1.102865 
1 1 1   26    8   10 o   29.284   0.5631  863.276   32.979  849.552   46.275  877.443   47.014   29.048   0.7965   29.521   0.7963 -0.4730358 1.126288 
1 1 1   26    8   11 o   5.2891   1.0580   30.881   14.843   50.942   17.497 -20.6133   28.032   6.9653   1.3039   3.6129   1.6666 3.352389 2.116071 
1 1 1   26    8   12 o   5.1606   1.2696   23.979   14.838   22.372   17.477   28.126   28.080   4.7652   1.5761   5.5560   1.9908 -0.7907996 2.539182 
1 1 1   26    8   13 o   18.650   0.7361  366.069   25.029  389.553   30.368  316.322   44.197   19.671   0.7719   17.629   1.2536 2.041792 1.472147 
1 1 1   26    8   14 o   11.710   0.6842  138.835   15.996  130.686   22.771  146.772   22.474   11.366   1.0017   12.054   0.9322 -0.6885395 1.368377 
1 1 1   26    8   15 o   10.678   0.8533  115.849   17.379  115.488   21.554  116.520   29.384   10.682   1.0089   10.674   1.3764 0.7441521E-02 1.706535 
1 1 1   26    8   16 o   4.9922   1.2813   19.478   17.542   3.3397   25.176   34.708   24.457   4.1797   1.7621   5.8048   1.8607 -1.625096 2.562627 
1 1 1   26    8   17 o   18.063   0.8105  332.612   29.216  313.423   41.777  350.979   40.873   17.539   1.1910   18.586   1.0996 -1.046480 1.620929 
1 1 1   26    8   18 o   3.9160   1.1662  -7.7144   17.514   18.325   24.454 -35.1362   25.095   4.8342   1.8350   2.9978   1.4398 1.836424 2.332417 
1 1 1   26    8   19 o   8.8243   1.2067   84.835   20.597   60.799   29.676  107.179   28.612   7.4471   1.9642   10.201   1.4023 -2.754243 2.413417 
1 1 1   26    8   20 o   12.814   0.9493  166.528   24.328   0.0000   0.0000  166.528   24.328  ?   ?    12.814   0.9493      ?      ? 
1 1 1   26    8   21 o   16.364   0.8820  276.090   28.706  303.741   40.182  247.271   41.023   17.231   1.1660   15.497   1.3236 1.734229 1.763914 
1 1 1   26    8   22 o   7.1092   1.4279   55.603   21.181   52.387   28.581   59.522   31.548   6.8974   1.9726   7.3209   2.0651 -0.4235015 2.855783 
1 1 1   26    8   23 o   5.7540   1.4244   32.978   20.320   39.063   29.220   27.279   28.276   6.0878   2.0387   5.4202   1.9898 0.6676321 2.848806 
1 1 1   26    8   24 o   4.0324   1.1314   6.7199   15.466   22.429   18.333 -32.0545   28.803   4.7299   1.6147   3.3349   1.5853 1.394962 2.262879 
1 1 1   26    8   25 o   12.349   0.8854  164.706   19.902  175.372   24.177  142.287   35.053   13.102   0.9227   11.596   1.5114 1.505343 1.770760 
1 1 1   26    8   26 o   11.145   0.7380  129.158   16.229  151.910   22.869  106.076   23.034   12.174   0.9392   10.116   1.1385 2.058637 1.475949 
1 1 1   26    8   27 o   8.0163   0.9139   68.477   14.282   61.531   19.980   75.734   20.423   7.5219   1.3789   8.5107   1.1998 -0.9888368 1.827855 
1 1 1   26    8   28 o   5.2343   1.0964   29.684   13.127   43.388   18.371   15.385   18.764   6.2398   1.4922   4.2287   1.6068 2.011153 2.192832 
1 1 1   26    8   29 o   11.399   0.7000  134.860   15.947  139.391   22.445  130.241   22.662   11.601   0.9673   11.196   1.0121 0.4054728 1.400000 
1 1 1   26    8   30 o   4.2304   1.1004   17.222   12.282   19.448   17.122   14.862   17.627   4.3705   1.5558   4.0904   1.5566 0.2801685 2.200833 
1 1 1   26    8   31 o   4.8952   1.1214   27.226   12.724   21.520   18.295   32.573   17.709   4.4966   1.6074   5.2939   1.5641 -0.7972455 2.242804 
1 1 1   26    8   32 o   3.3542   1.0077   2.9679   11.986   9.4455   17.126  -3.2510   16.780   3.6741   1.4917   3.0343   1.3552 0.6397462 2.015346 
1 1 1   26    8   33 o   6.0093   1.0065   42.062   12.803   23.795   18.009   60.724   18.203   4.5790   1.5986   7.4397   1.2234 -2.860635 2.013021 
1 1 1   26    8   34 o   4.1273   1.1061   17.719   12.720   22.007   17.389   12.784   18.655   4.3886   1.5673   3.8660   1.5613 0.5225732 2.212271 
1 1 1   26    8   35 f   5.5834   1.1122   39.498   13.015   42.799   17.469   35.379   19.511   5.9066   1.4814   5.2602   1.6593 0.6464233 2.224390 
1 1 1   26    9    0 o   3.8329   1.0209   10.778   10.701   7.9445   14.839   13.847   15.445   3.6088   1.4135   4.0571   1.4734 -0.4482620 2.041850 
1 1 1   26    9    1 o   12.745   0.5880  163.389   14.983  167.272   21.118  159.453   21.260   12.899   0.8186   12.592   0.8442 0.3072262 1.175938 
1 1 1   26    9    2 o   8.6171   0.8635   80.646   13.237  119.923   18.827   42.252   18.614   10.917   0.8623   6.3173   1.4963 4.599592 1.726993 
1 1 1   26    9    3 o   12.063   0.6316  146.792   15.118  123.953   21.069  171.036   21.707   11.088   0.9500   13.037   0.8325 -1.949018 1.263155 
1 1 1   26    9    4 o   14.380   0.5870  208.096   16.878  205.446   23.598  210.870   24.149   14.287   0.8259   14.473   0.8343 -0.1864119 1.173940 
1 1 1   26    9    5 o   13.244   0.5973  176.670   15.818  177.797   22.170  175.501   22.574   13.288   0.8342   13.199   0.8551 0.8838558E-01 1.194649 
1 1 1   26    9    6 o   7.4480   0.8878   57.438   12.865   63.175   18.065   51.534   18.327   7.8961   1.1439   6.9998   1.3581 0.8963366 1.775644 
1 1 1   26    9    7 o   15.356   0.5761  237.456   17.687  244.910   25.018  230.008   25.009   15.598   0.8019   15.113   0.8274 0.4851542 1.152257 
1 1 1   26    9    8 o   14.763   0.5886  219.518   17.377  218.056   24.464  221.006   24.688   14.713   0.8313   14.812   0.8333 -0.9892368E-01 1.177119 
1 1 1   26    9    9 o   19.927   0.5522  399.861   21.999  409.937   30.990  389.627   31.234   20.183   0.7677   19.672   0.7939 0.5106277 1.104370 
1 1 1   26    9   10 o   3.9453   1.0278   7.3912   12.146  -9.6203   17.058   24.883   17.297   2.9431   1.3357   4.9476   1.5626 -2.004523 2.055631 
1 1 1   26    9   11 o   11.991   0.6619  145.540   15.806  161.129   22.389  130.051   22.317   12.639   0.8857   11.343   0.9837 1.295509 1.323715 
1 1 1   26    9   12 o   6.2846   1.0568   42.104   13.098   39.756   18.674   44.377   18.375   6.1077   1.5315   6.4616   1.4567 -0.3538766 2.113649 
1 1 1   26    9   13 o   15.453   0.5948  240.776   18.379  243.247   25.839  238.246   26.148   15.535   0.8317   15.371   0.8505 0.1633310 1.189568 
1 1 1   26    9   14 o   11.424   0.7012  132.274   15.981  142.297   22.533  122.128   22.670   11.866   0.9495   10.982   1.0321 0.8835411 1.402401 
1 1 1   26    9   15 f   10.688   0.8518  115.387   17.399  113.207   21.545  119.475   29.503   10.571   1.0190   10.805   1.3652 -0.2337503 1.703600 
1 1 1   26    9   16 o   5.7684   1.3478   33.559   18.088   37.182   26.215   30.267   24.988   5.9953   1.9269   5.5416   1.8852 0.4536853 2.695684 
1 1 1   26    9   17 o   11.798   0.9517  142.474   22.367  160.174   32.222  126.016   31.072   12.517   1.2871   11.080   1.4022 1.437188 1.903352 
1 1 1   26    9   18 o   12.446   0.9347  158.720   23.183  177.416   33.406  141.351   32.199   13.165   1.2688   11.728   1.3728 1.437129 1.869308 
1 1 1   26    9   19 o   18.624   1.1272  353.717   41.985   0.0000   0.0000  353.717   41.985  ?   ?    18.624   1.1272      ?      ? 
1 1 1   26    9   20 o   3.7546   1.5295   6.4152   18.079   0.0000   0.0000   6.4152   18.079  ?   ?    3.7546   1.5295      ?      ? 
1 1 1   26    9   21 o   2.6565   0.9286 -53.2747   17.360 -60.5269   22.776 -43.2196   26.819   2.3427   1.1711   2.9702   1.4416 -0.6275377 1.857294 
1 1 1   26    9   22 o   9.6749   1.1619   99.603   21.990   92.991   30.656  106.611   31.560   9.2584   1.7189   10.091   1.5637 -0.8329515 2.323704 
1 1 1   26    9   23 o   8.7644   1.2493   84.934   21.619   47.198   29.926  126.128   31.267   6.5423   2.0538   10.986   1.4230 -4.444161 2.498561 
1 1 1   26    9   24 o   14.327   0.8178  211.284   21.715  210.114   26.193  213.856   38.834   14.350   0.9127   14.305   1.3574 0.4489422E-01 1.635665 
1 1 1   26    9   25 o   7.9872   1.0880   58.997   16.436   33.754   19.838  114.260   29.352   5.5546   1.6588   10.420   1.4085 -4.865238 2.176098 
1 1 1   26    9   26 o   10.414   0.7583  112.161   15.784  110.922   21.924  113.493   22.743   10.358   1.0583   10.469   1.0863 -0.1102257 1.516546 
1 1 1   26    9   27 o   6.8348   1.0533   51.889   13.987   55.270   19.370   48.206   20.218   7.1014   1.4135   6.5682   1.5619 0.5331874 2.106574 
1 1 1   26    9   28 o   5.8667   1.0734   39.069   13.462   55.116   18.648   21.604   19.455   7.0922   1.3642   4.6412   1.6577 2.451001 2.146889 
1 1 1   26    9   29 o   7.4027   0.9741   60.384   13.931   76.667   19.924   44.808   19.487   8.5256   1.1685   6.2797   1.5588 2.245867 1.948158 
1 1 1   26    9   30 o   4.2714   1.1058   17.508   12.548   23.590   17.824   11.532   17.668   4.6651   1.5921   3.8776   1.5350 0.7875814 2.211584 
1 1 1   26    9   31 o   4.8896   1.1274   27.125   12.862   20.722   17.995   33.812   18.391   4.4176   1.5926   5.3616   1.5963 -0.9439797 2.254833 
1 1 1   26    9   32 o   5.7587   1.1057   39.417   13.112   43.148   18.418   35.581   18.672   6.0516   1.5229   5.4658   1.6035 0.5858579 2.211481 
1 1 1   26    9   33 o   4.7304   0.9786   24.341   12.652   46.695   16.621  -6.4661   19.512   6.3532   1.3497   3.1077   1.4174 3.245488 1.957193 
1 1 1   26    9   34 o   4.9927   1.1365   30.610   13.279   38.344   18.338   22.085   19.253   5.5695   1.5756   4.4160   1.6382 1.153539 2.272933 
1 1 1   26    9   35 o   4.0987   1.1317   18.008   13.464   20.233   18.423   15.458   19.726   4.2160   1.5945   3.9815   1.6064 0.2344263 2.263396 
1 1 1   26   10    0 o   8.1756   0.7755   68.185   12.456   53.246   17.501   83.524   17.734   7.2503   1.2069   9.1008   0.9743 -1.850583 1.551086 
1 1 1   26   10    1 o   16.888   0.5421  287.024   18.293  296.579   25.627  277.099   26.120   17.177   0.7460   16.599   0.7868 0.5784740 1.084209 
1 1 1   26   10    2 o   15.857   0.5592  253.373   17.650  222.903   24.744  284.935   25.183   14.880   0.8314   16.834   0.7480 -1.954271 1.118373 
1 1 1   26   10    3 o   17.705   0.5522  316.820   19.448  350.498   27.290  282.069   27.721   18.672   0.7308   16.738   0.8281 1.934191 1.104456 
1 1 1   26   10    4 o   8.9890   0.7348   81.696   13.208   82.803   18.596   80.569   18.762   9.0515   1.0273   8.9264   1.0509 0.1251335 1.469591 
1 1 1   26   10    5 o   21.982   0.5409  486.815   23.718  445.391   33.479  528.549   33.605   21.037   0.7957   22.928   0.7328 -1.890987 1.081788 
1 1 1   26   10    6 o   2.4523   0.8184 -16.8066   10.512 -13.8118   14.861 -19.8049   14.870   2.5475   1.1882   2.3571   1.1257 0.1904268 1.636752 
1 1 1   26   10    7 o   4.8233   1.1035   23.267   12.143   23.287   17.287   23.248   17.060   4.8287   1.5660   4.8180   1.5550 0.1068211E-01 2.206931 
1 1 1   26   10    8 o   5.8692   0.9781   36.248   12.231   54.763   17.160   17.132   17.437   7.3461   1.1680   4.3922   1.5693 2.953890 1.956270 
1 1 1   26   10    9 o   4.5666   1.0570   19.634   11.660   9.9197   16.521   29.275   16.459   3.8579   1.4969   5.2752   1.4928 -1.417305 2.114069 
1 1 1   26   10   10 o   13.570   0.6159  185.695   16.716  186.521   23.770  184.886   23.512   13.600   0.8739   13.541   0.8682 0.5897236E-01 1.231859 
1 1 1   26   10   11 o   23.786   0.5534  569.885   26.314  587.674   37.166  552.004   37.261   24.161   0.7691   23.411   0.7958 0.7502098 1.106733 
1 1 1   26   10   12 o   4.0369   1.0634   10.738   12.277  -1.1358   17.608   21.972   17.127   3.3540   1.4455   4.7198   1.5602 -1.365884 2.126870 
1 1 1   26   10   13 o   5.5210   0.9569   30.703   12.509   4.0946   17.989   55.616   17.407   3.6444   1.5094   7.3977   1.1765 -3.753296 1.913772 
1 1 1   26   10   14 o   31.280   0.5769  986.540   36.079  954.575   50.872  1018.89   51.177   30.767   0.8267   31.793   0.8048 -1.026495 1.153804 
1 1 1   26   10   15 f   9.3298   0.9214   85.329   16.747   73.731   20.977  105.712   27.811   8.5021   1.2337   10.157   1.3690 -1.655224 1.842839 
1 1 1   26   10   16 o   5.5324   1.2830   28.287   17.969   6.7855   25.868   48.333   24.978   4.3716   1.8103   6.6932   1.8186 -2.321572 2.565994 
1 1 1   26   10   17 o   5.3982   1.3204   24.861   18.738   44.745   26.575   5.2031   26.424   6.4599   1.9179   4.3366   1.8155 2.123326 2.640848 
1 1 1   26   10   18 o   13.514   0.9136  186.898   24.639  193.568   36.286  181.191   33.563   13.729   1.3215   13.298   1.2620 0.4307365 1.827279 
1 1 1   26   10   19 o   6.8588   1.8775   51.330   26.507   0.0000   0.0000   51.330   26.507  ?   ?    6.8588   1.8775      ?      ? 
1 1 1   26   10   20 o   11.962   0.9743  145.414   23.310   0.0000   0.0000  145.414   23.310  ?   ?    11.962   0.9743      ?      ? 
1 1 1   26   10   21 o   10.999   1.0510  125.748   22.964  107.400   31.781  145.795   33.219   10.136   1.5676   11.862   1.4002 -1.725751 2.101920 
1 1 1   26   10   22 o   8.3202   1.2545   78.465   21.278  117.062   29.681   37.653   30.521   10.605   1.3993   6.0353   2.0826 4.569960 2.509021 
1 1 1   26   10   23 o   15.335   0.7913  248.811   22.327  260.864   27.179  223.798   39.152   16.016   0.8485   14.655   1.3358 1.361273 1.582538 
1 1 1   26   10   24 o   12.895   0.8533  169.551   20.542  164.476   24.790  180.667   36.692   12.671   0.9782   13.119   1.3985 -0.4472446 1.706639 
1 1 1   26   10   25 o   5.8393   1.2798   36.609   15.725   34.671   19.066   40.732   27.807   5.6070   1.6134   6.0716   1.9871 -0.4645925 2.559578 
1 1 1   26   10   26 o   10.743   0.7306  119.445   15.643  107.535   21.995  131.635   22.253   10.184   1.0799   11.302   0.9845 -1.117493 1.461283 
1 1 1   26   10   27 o   9.2542   0.8043   89.676   14.778   77.259   20.800  102.334   21.001   8.5788   1.2123   9.9297   1.0575 -1.350952 1.608678 
1 1 1   26   10   28 o   5.2977   1.0757   30.408   12.944   14.668   18.176   46.602   18.437   4.1353   1.5790   6.4601   1.4612 -2.324797 2.151360 
1 1 1   26   10   29 o   8.7954   0.8230   81.960   14.437   75.740   20.493   88.086   20.341   8.4426   1.2137   9.1482   1.1117 -0.7055979 1.645908 
1 1 1   26   10   30 o   3.3888   1.0263   2.4756   12.518  -2.3076   18.424   6.5772   17.061   3.2359   1.4340   3.5417   1.4687 -0.3058457 2.052691 
1 1 1   26   10   31 o   7.2789   0.9834   59.934   13.974   54.275   20.120   65.209   19.424   6.8264   1.5134   7.7314   1.2562 -0.9050398 1.966814 
1 1 1   26   10   32 o   8.2426   1.0823   81.273   16.151   71.168   27.848   86.395   19.826   7.5296   1.8601   8.9557   1.1069 -1.426068 2.164521 
1 1 1   26   10   33 f   3.9315   1.1084   3.6976   14.368   32.688   22.918 -15.0772   18.443   5.1299   1.8027   2.7332   1.2901 2.396768 2.216758 
1 1 1   26   10   34 o   3.5421   1.0835   5.1372   14.154  -1.8737   22.556   9.6914   18.179   3.4339   1.5493   3.6504   1.5151 -0.2164793 2.166960 
1 1 1   26   10   35 o   4.2014   1.1777   16.598   14.523   30.398   23.720   8.3227   18.369   4.8522   1.8147   3.5506   1.5015 1.301565 2.355322 
1 1 1   26   11    0 o   21.137   0.5256  449.194   22.210  447.765   30.964  450.708   31.876   21.104   0.7336   21.170   0.7529 -0.6621361E-01 1.051178 
1 1 1   26   11    1 o   16.185   0.5550  265.294   17.838  294.720   24.872  234.133   25.595   17.122   0.7263   15.247   0.8393 1.874604 1.109975 
1 1 1   26   11    2 f   30.852   0.5557  957.813   34.286  961.947   48.236  953.591   48.744   30.920   0.7800   30.783   0.7917 0.1374397 1.111413 
1 1 1   26   11    3 o   21.678   0.5365  472.629   23.260  468.405   32.652  476.981   33.142   21.580   0.7565   21.776   0.7610 -0.1959190 1.073057 
1 1 1   26   11    4 o   12.077   0.6219  147.005   15.020  144.557   21.179  149.483   21.305   11.975   0.8843   12.178   0.8747 -0.2033453 1.243833 
1 1 1   26   11    5 o   4.0301   1.0542   13.136   11.278   11.565   16.012   14.683   15.887   3.9276   1.4863   4.1326   1.4954 -0.2049763 2.108341 
1 1 1   26   11    6 o   19.679   0.5428  389.737   21.365  392.625   30.210  386.847   30.219   19.753   0.7647   19.606   0.7707 0.1468315 1.085663 
1 1 1   26   11    7 o   21.980   0.5442  486.379   23.919  496.116   33.702  476.496   33.953   22.204   0.7589   21.757   0.7803 0.4473801 1.088491 
1 1 1   26   11    8 o   8.2388   0.8244   69.050   13.530   76.254   19.169   61.898   19.099   8.6742   1.1049   7.8035   1.2238 0.8707447 1.648780 
1 1 1   26   11    9 o   14.741   0.5985  219.911   17.513  252.258   24.875  188.123   24.660   15.828   0.7858   13.654   0.9030 2.174360 1.197059 
1 1 1   26   11   10 f   18.037   0.5672  327.694   20.444  309.019   28.696  346.940   29.132   17.512   0.8193   18.562   0.7847 -1.049240 1.134492 
1 1 1   26   11   11 o   9.8862   0.7445   99.175   14.551   80.605   20.198  119.215   20.982   8.9122   1.1331   10.860   0.9660 -1.947971 1.489008 
1 1 1   26   11   12 o   23.155   0.5532  540.040   25.601  514.958   36.026  565.627   36.387   22.608   0.7967   23.701   0.7676 -1.092472 1.106368 
1 1 1   26   11   13 o   21.223   0.6992  456.635   27.599  458.063   33.427  453.575   48.920   21.322   0.7839   21.124   1.1579 0.1981506 1.398305 
1 1 1   26   11   14 o   7.9152   0.9099   64.840   14.022   56.934   19.467   73.364   20.215   7.3435   1.3760   8.4868   1.1909 -1.143325 1.819839 
1 1 1   26   11   15 o   7.0260   1.1317   56.645   15.600   68.718   19.407   34.602   26.225   8.2137   1.1814   5.8383   1.9306 2.375442 2.263392 
1 1 1   26   11   16 o   11.907   0.9393  145.221   22.361  146.988   32.114  143.558   31.154   11.974   1.3410   11.839   1.3157 0.1351318 1.878644 
1 1 1   26   11   17 o   5.1638   1.2521   19.295   17.676   46.419   25.780  -4.7661   24.282   6.5496   1.8735   3.7781   1.6616 2.771537 2.504185 
1 1 1   26   11   18 o   6.4874   1.3478   45.592   18.790   38.581   27.272   51.928   25.925   6.0741   1.9667   6.9008   1.8434 -0.8267651 2.695566 
1 1 1   26   11   19 o   5.6624   1.5877   34.405   18.706   0.0000   0.0000   34.405   18.706  ?   ?    5.6624   1.5877      ?      ? 
1 1 1   26   11   20 o   9.6200   1.1293   94.671   21.728   0.0000   0.0000   94.671   21.728  ?   ?    9.6200   1.1293      ?      ? 
1 1 1   26   11   21 o   15.899   0.8903  260.720   28.305  255.005   39.992  266.455   40.066   15.720   1.2720   16.079   1.2459 -0.3591604 1.780576 
1 1 1   26   11   22 o   13.269   0.9772  186.645   25.466  213.409   34.855  155.995   37.299   14.370   1.2128   12.168   1.5326 2.201295 1.954422 
1 1 1   26   11   23 o   5.0985   1.2733   23.202   15.327   17.627   18.507   35.376   27.348   4.4067   1.6110   5.7903   1.9722 -1.383529 2.546514 
1 1 1   26   11   24 o   15.566   0.7874  257.379   22.670  270.875   27.750  230.307   39.305   16.301   0.8512   14.832   1.3250 1.469488 1.574887 
1 1 1   26   11   25 o   14.435   0.7616  206.142   20.870  187.106   25.301  246.670   36.917   13.499   0.9371   15.372   1.2008 -1.872377 1.523202 
1 1 1   26   11   26 o   6.2551   1.1389   43.717   14.272   46.592   21.391   41.409   19.161   6.4263   1.6544   6.0838   1.5656 0.3424892 2.277804 
1 1 1   26   11   27 o   14.236   0.6538  209.070   18.568  205.941   27.119  211.831   25.477   14.119   0.9603   14.353   0.8875 -0.2340374 1.307640 
1 1 1   26   11   28 o   4.8234   1.1586   25.018   13.378   22.428   19.860   27.170   18.101   4.6811   1.6746   4.9657   1.6016 -0.2845540 2.317222 
1 1 1   26   11   29 o   4.5713   1.1373   21.013   14.535  -2.9298   24.481   34.049   18.063   3.6953   1.6446   5.4474   1.5712 -1.752083 2.274520 
1 1 1   26   11   30 o   5.0498   1.1224   30.531   14.466   4.1588   24.769   44.185   17.822   3.9184   1.7015   6.1811   1.4642 -2.262722 2.244727 
1 1 1   26   11   31 o   9.4192   0.9311   95.553   16.856  106.623   28.548   89.628   20.886   9.7207   1.4684   9.1178   1.1453 0.6028423 1.862241 
1 1 1   26   11   32 o   3.5030   1.0675  -1.3673   13.182   17.713   22.851 -10.8835   16.138   4.3405   1.7368   2.6655   1.2415 1.674922 2.134907 
1 1 1   26   11   33 o   5.3770   1.2343   34.969   14.906   46.388   24.242   28.027   18.900   5.9461   1.8455   4.8079   1.6395 1.138202 2.468608 
1 1 1   26   11   34 o   3.1518   0.9855  -0.4493   12.198  -5.9539   16.147   6.8662   18.615   2.7930   1.2797   3.5105   1.4990 -0.7175570 1.970914 
1 1 1   26   12    0 o   15.212   0.5566  232.816   16.932  229.726   23.660  236.059   24.243   15.110   0.7830   15.315   0.7914 -0.2058086 1.113287 
1 1 1   26   12    1 o   22.439   0.5280  506.381   23.696  504.470   33.388  508.321   33.634   22.397   0.7454   22.481   0.7480 -0.8485031E-01 1.056021 
1 1 1   26   12    2 o   19.634   0.5378  387.742   21.107  370.369   29.635  405.631   30.071   19.186   0.7723   20.082   0.7487 -0.8962841 1.075663 
1 1 1   26   12    3 o   6.7510   0.9105   47.274   12.018   41.197   16.859   53.552   17.137   6.2372   1.3874   7.2647   1.1795 -1.027529 1.820967 
1 1 1   26   12    4 o   5.6601   1.0401   33.939   11.887   31.907   16.562   36.098   17.070   5.4908   1.4763   5.8294   1.4657 -0.3386250 2.080296 
1 1 1   26   12    5 o   13.884   0.5948  194.386   16.507  189.314   23.556  199.279   23.137   13.704   0.8594   14.065   0.8225 -0.3607702 1.189617 
1 1 1   26   12    6 o   15.914   0.5676  255.751   17.982  227.438   25.400  284.201   25.461   15.022   0.8454   16.805   0.7575 -1.783179 1.135143 
1 1 1   26   12    7 o   17.198   0.5682  297.892   19.542  297.786   27.441  298.001   27.837   17.196   0.7979   17.200   0.8092 -0.4463196E-02 1.136410 
1 1 1   26   12    8 o   12.334   0.6307  153.406   15.554  149.386   21.721  157.636   22.283   12.168   0.8925   12.500   0.8913 -0.3316336 1.261388 
1 1 1   26   12    9 o   8.9415   1.0762   88.108   16.623   94.585   19.842   72.860   30.444   9.6676   1.0262   8.2155   1.8919 1.452087 2.152329 
1 1 1   26   12   10 o   12.045   0.8425  147.095   18.582  146.522   22.191  148.440   33.993   12.046   0.9211   12.045   1.4110 0.1382828E-03 1.685092 
1 1 1   26   12   11 o   14.736   0.7524  208.703   20.950  187.874   25.234  254.903   37.582   13.638   0.9252   15.834   1.1867 -2.196441 1.504738 
1 1 1   26   12   12 o   24.033   0.7223  606.839   31.815  645.042   38.738  527.670   55.766   25.306   0.7654   22.760   1.2251 2.545649 1.444517 
1 1 1   26   12   13 o   21.414   0.5577  462.484   23.874  473.646   33.581  451.077   33.948   21.678   0.7745   21.149   0.8026 0.5288754 1.115373 
1 1 1   26   12   14 o   18.158   0.5835  332.914   21.144  306.246   29.727  360.223   30.081   17.416   0.8534   18.900   0.7958 -1.484394 1.166909 
1 1 1   26   12   15 o   4.5588   1.1638   17.944   14.347   27.186   17.824   0.9423   24.177   5.1193   1.5814   3.9983   1.7078 1.121002 2.327532 
1 1 1   26   12   16 f   18.648   0.8057  355.607   29.958  329.592   42.844  380.493   41.905   17.962   1.1927   19.335   1.0837 -1.372873 1.611458 
1 1 1   26   12   17 o   4.0258   1.1791  -1.8403   16.786   19.847   24.497 -21.0347   23.046   4.9022   1.8421   3.1494   1.4725 1.752792 2.358260 
1 1 1   26   12   18 o   5.6819   1.3141   31.074   18.107   48.835   26.278   15.017   24.985   6.6923   1.8837   4.6716   1.8330 2.020771 2.628296 
1 1 1   26   12   19 o   8.1567   1.2996   68.529   21.200   0.0000   0.0000   68.529   21.200  ?   ?    8.1567   1.2996      ?      ? 
1 1 1   26   12   20 o   8.7964   1.1854   79.467   20.854   0.0000   0.0000   79.467   20.854  ?   ?    8.7964   1.1854      ?      ? 
1 1 1   26   12   21 o   12.146   1.0140  155.889   24.323  170.919   33.097  138.243   35.864   12.840   1.2888   11.452   1.5658 1.388386 2.027995 
1 1 1   26   12   22 o   7.3910   1.4017   63.721   22.013   40.693   33.461   81.290   29.228   6.2149   2.1785   8.5671   1.7646 -2.352197 2.803490 
1 1 1   26   12   23 o   11.871   0.9136  152.664   20.148  165.100   25.008  129.661   34.011   12.690   0.9853   11.052   1.5387 1.638041 1.827135 
1 1 1   26   12   24 o   7.2598   1.2530   55.148   17.248   45.227   20.957   75.973   30.363   6.3624   1.6374   8.1572   1.8970 -1.794817 2.505905 
1 1 1   26   12   25 o   6.0971   1.3525   41.643   19.658   58.964   26.615   20.852   29.159   7.1671   1.8456   5.0270   1.9777 2.140017 2.705087 
1 1 1   26   12   26 f   12.971   0.7954  173.449   19.676  182.713   33.580  168.605   24.281   13.153   1.2765   12.788   0.9494 0.3654537 1.590797 
1 1 1   26   12   27 o   3.3082   0.9901  -8.2776   13.893 -50.8786   23.257   15.357   17.323   2.4856   1.2328   4.1308   1.5497 -1.645197 1.980182 
1 1 1   26   12   28 o   5.6187   1.1817   30.372   14.491   58.644   24.911   15.913   17.815   7.0709   1.7666   4.1666   1.5698 2.904294 2.363307 
1 1 1   26   12   29 o   5.3990   1.1331   36.010   14.738   10.008   25.229   49.482   18.159   4.2017   1.7673   6.5964   1.4186 -2.394724 2.266195 
1 1 1   26   12   30 f   3.4365   0.9821  -1.3553   12.195   21.430   17.604 -22.3793   16.910   4.4471   1.5781   2.4258   1.1693 2.021375 1.964128 
1 1 1   26   12   31 o   3.2664   1.0098  -0.0846   12.716  -6.6501   18.334   6.0008   17.651   3.0243   1.3772   3.5085   1.4771 -0.4841731 2.019542 
1 1 1   26   12   32 o   3.8918   1.0698   12.163   12.474   24.010   18.365   2.0177   16.995   4.5504   1.6122   3.2333   1.4067 1.317096 2.139622 
1 1 1   26   12   33 o   3.1379   0.9827  -1.6461   12.539 -10.5132   18.008   6.6989   17.470   2.8146   1.3112   3.4612   1.4640 -0.6465609 1.965311 
1 1 1   26   12   34 o   4.1860   1.1214   19.623   13.212   25.775   18.069   12.554   19.368   4.5638   1.6008   3.8082   1.5708 0.7555354 2.242753 
1 1 1   26   13    0 o   2.9726   0.9440  -8.3737   11.933 -25.7343   20.557   0.4479   14.654   2.8044   1.3349   3.1409   1.3353 -0.3365006 1.888086 
1 1 1   26   13    1 o   15.243   0.6863  235.716   19.647  231.678   34.103  237.722   24.037   15.118   1.1279   15.368   0.7821 -0.2498798 1.372502 
1 1 1   26   13    2 o   20.231   0.5328  411.625   21.552  399.506   30.152  424.283   30.815   19.926   0.7566   20.535   0.7503 -0.6096497 1.065558 
1 1 1   26   13    3 o   13.271   0.5974  177.793   15.797  196.403   22.441  159.513   22.241   13.965   0.8035   12.576   0.8843 1.388990 1.194768 
1 1 1   26   13    4 o   21.237   0.5384  453.921   22.866  449.469   32.442  458.317   32.234   21.132   0.7676   21.342   0.7552 -0.2092075 1.076817 
1 1 1   26   13    5 o   18.736   0.5497  353.431   20.594  359.487   29.074  347.334   29.174   18.898   0.7692   18.574   0.7854 0.3247623 1.099315 
1 1 1   26   13    6 f   22.738   0.5412  520.373   24.611  512.875   34.637  528.018   34.975   22.572   0.7672   22.904   0.7635 -0.3315334 1.082415 
1 1 1   26   13    7 o   15.175   0.5832  232.068   17.699  233.003   25.049  231.135   25.012   15.206   0.8236   15.145   0.8258 0.6139183E-01 1.166306 
1 1 1   26   13    8 o   20.437   0.5515  420.512   22.539  410.329   31.665  430.971   32.090   20.185   0.7844   20.688   0.7756 -0.5031071 1.103057 
1 1 1   26   13    9 o   26.901   0.5537  728.854   29.790  727.959   41.844  729.774   42.421   26.886   0.7782   26.917   0.7880 -0.3108215E-01 1.107485 
1 1 1   26   13   10 o   8.2787   0.8506   70.940   13.550   85.726   19.425   56.929   18.909   9.1975   1.0560   7.3600   1.3337 1.837465 1.701150 
1 1 1   26   13   11 o   24.679   0.5561  614.150   27.414  575.911   38.632  652.939   38.909   23.899   0.8082   25.459   0.7642 -1.559237 1.112282 
1 1 1   26   13   12 o   6.1273   1.0824   40.225   13.292   34.572   18.834   45.835   18.763   5.7001   1.5913   6.5545   1.4678 -0.8544450 2.164855 
1 1 1   26   13   13 o   12.005   0.6652  146.017   15.947  154.270   22.459  137.624   22.647   12.353   0.9091   11.658   0.9713 0.6944561 1.330335 
1 1 1   26   13   14 o   8.5373   1.0486   79.493   16.262   86.169   20.161   67.060   27.511   9.2057   1.0950   7.8690   1.7886 1.336707 2.097203 
1 1 1   26   13   15 o   4.8332   1.1707   11.463   17.214 -24.7102   24.804   45.068   23.908   3.2111   1.5097   6.4552   1.7896 -3.244040 2.341331 
1 1 1   26   13   16 o   7.0278   1.1351   52.497   18.756   4.9156   27.017   96.766   26.059   4.3554   1.8302   9.7002   1.3432 -5.344800 2.270240 
1 1 1   26   13   17 o   12.563   0.9369  164.367   23.171  134.175   33.178  193.116   32.374   11.385   1.4570   13.740   1.1781 -2.354538 1.873717 
1 1 1   26   13   18 o   15.891   0.8515  261.186   26.778  222.686   38.347  297.826   37.409   14.704   1.3040   17.078   1.0953 -2.374139 1.702941 
1 1 1   26   13   19 o   6.8163   1.4974   50.160   19.856   0.0000   0.0000   50.160   19.856  ?   ?    6.8163   1.4974      ?      ? 
1 1 1   26   13   20 o   11.022   1.0042  124.116   22.137   0.0000   0.0000  124.116   22.137  ?   ?    11.022   1.0042      ?      ? 
1 1 1   26   13   21 o   5.6384   2.0328   31.469   29.320   0.0000   0.0000   31.469   29.320  ?   ?    5.6384   2.0328      ?      ? 
1 1 1   26   13   22 o   14.478   1.2905  218.542   37.368   0.0000   0.0000  218.542   37.368  ?   ?    14.478   1.2905      ?      ? 
1 1 1   26   13   23 o   20.517   0.8203  437.274   33.625  450.970   47.048  422.974   48.074   20.866   1.1274   20.167   1.1919 0.6989861 1.640586 
1 1 1   26   13   24 o   7.3179   1.3338   61.407   19.748   52.393   27.378   71.184   28.512   6.7439   1.9312   7.8919   1.8402 -1.148016 2.667608 
1 1 1   26   13   25 o   6.1425   1.1707   37.865   18.781   79.955   26.148  -6.9886   26.993   8.4770   1.6010   3.8080   1.7084 4.669022 2.341313 
1 1 1   26   13   26 o   3.5608   1.0490   4.2944   12.757  -5.8363   19.849   11.424   16.651   3.2714   1.4665   3.8503   1.5004 -0.5789201 2.098042 
1 1 1   26   13   27 o   7.8487   0.9567   66.927   14.390   87.533   21.148   49.159   19.637   9.1066   1.1611   6.5907   1.5207 2.515851 1.913301 
1 1 1   26   13   28 o   7.6460   0.9569   64.113   14.309   70.079   20.869   58.820   19.657   8.0542   1.2955   7.2379   1.4086 0.8163009 1.913771 
1 1 1   26   13   29 o   3.8292   1.0701   10.001   12.402   20.290   18.666   1.8688   16.595   4.4078   1.6169   3.2507   1.4021 1.157083 2.140168 
1 1 1   26   13   30 o   4.3166   1.1101   19.256   12.450   24.403   18.400   14.909   16.909   4.6540   1.6163   3.9791   1.5221 0.6749308 2.220248 
1 1 1   26   13   31 o   6.4549   1.0016   47.290   13.426   76.637   20.169   23.933   17.993   8.3442   1.2085   4.5656   1.5977 3.778595 2.003270 
1 1 1   26   13   32 o   5.9931   1.1093   44.239   13.627   53.132   19.442   35.651   19.105   6.6386   1.4997   5.3476   1.6348 1.291008 2.218510 
1 1 1   26   13   33 o   4.9706   1.1508   31.350   13.233   34.209   18.649   28.451   18.780   5.1772   1.6206   4.7640   1.6342 0.4132133 2.301529 
1 1 1   26   14    0 o   12.956   0.7525  178.511   17.737  147.892   31.029  193.371   21.617   12.052   1.2873   13.860   0.7798 -1.807630 1.505092 
1 1 1   26   14    1 o   28.053   0.6659  795.252   35.305  792.791   60.757  796.507   43.381   27.975   1.0859   28.130   0.7711 -0.1550770 1.331813 
1 1 1   26   14    2 o   20.260   0.6558  409.634   24.991  428.320   43.926  400.691   30.389   20.566   1.0679   19.953   0.7615 0.6131325 1.311603 
1 1 1   26   14    3 o   28.738   0.6750  827.960   36.507  852.857   63.861  815.874   44.494   29.008   1.1007   28.467   0.7815 0.5416965 1.349946 
1 1 1   26   14    4 o   5.7643   1.1347   38.031   14.719   10.444   25.867   51.240   17.899   4.5499   1.8382   6.9787   1.3310 -2.428797 2.269475 
1 1 1   26   14    5 o   7.8420   1.0752   69.797   15.239   49.546   26.335   79.991   18.685   6.7959   1.8760   8.8881   1.0511 -2.092191 2.150400 
1 1 1   26   14    6 o   10.887   0.6999  119.402   15.203  131.267   22.224  108.965   20.843   11.395   0.9752   10.379   1.0041 1.016408 1.399739 
1 1 1   26   14    7 o   8.5949   0.8553   75.392   13.865  104.147   20.794   52.373   18.605   10.143   1.0250   7.0464   1.3695 3.097012 1.710615 
1 1 1   26   14    8 o   14.116   0.6149  201.039   17.340  201.313   25.127  200.790   23.959   14.122   0.8896   14.110   0.8490 0.1251507E-01 1.229752 
1 1 1   26   14    9 o   20.154   0.5518  409.227   22.240  411.032   31.491  407.431   31.413   20.199   0.7795   20.110   0.7811 0.8897591E-01 1.103514 
1 1 1   26   14   10 o   10.787   0.6865  118.009   14.782  111.165   21.107  124.597   20.709   10.475   1.0075   11.100   0.9329 -0.6250954 1.373093 
1 1 1   26   14   11 o   8.6885   0.8406   77.492   14.423   91.494   20.415   63.540   20.379   9.4927   1.0753   7.8843   1.2924 1.608352 1.681212 
1 1 1   26   14   12 o   13.830   0.6183  193.966   17.008  216.495   24.004  171.252   24.102   14.648   0.8194   13.011   0.9262 1.636313 1.236616 
1 1 1   26   14   13 o   34.007   0.5911  1168.03   40.200  1154.64   56.774  1181.48   56.930   33.810   0.8396   34.203   0.8322 -0.3937721 1.182179 
1 1 1   26   14   14 o   14.109   0.7487  198.871   20.558  187.597   25.912  218.024   33.773   13.602   0.9525   14.617   1.1553 -1.014398 1.497322 
1 1 1   26   14   15 o   11.593   0.9886  141.394   22.263  105.242   31.817  176.072   31.162   10.062   1.5810   13.124   1.1872 -3.061883 1.977152 
1 1 1   26   14   16 o   11.746   0.9453  141.941   22.176  152.756   31.837  131.747   30.908   12.188   1.3060   11.304   1.3671 0.8840103 1.890700 
1 1 1   26   14   17 o   3.2812   1.0316 -24.8802   16.273 -70.7328   24.809   9.7438   21.559   2.3805   1.1946   4.1819   1.6821 -1.801383 2.063144 
1 1 1   26   14   18 o   14.781   1.2425  224.848   36.730   0.0000   0.0000  224.848   36.730  ?   ?    14.781   1.2425      ?      ? 
1 1 1   26   14   19 o   15.504   0.8648  244.204   26.816   0.0000   0.0000  244.204   26.816  ?   ?    15.504   0.8648      ?      ? 
1 1 1   26   14   20 o   9.8558   1.0617   99.726   20.927   0.0000   0.0000   99.726   20.927  ?   ?    9.8558   1.0617      ?      ? 
1 1 1   26   14   21 o   6.2504   1.9752   43.225   27.636   0.0000   0.0000   43.225   27.636  ?   ?    6.2504   1.9752      ?      ? 
1 1 1   26   14   22 o   13.547   0.8231  184.871   21.279  172.871   26.073  208.808   36.824   12.969   1.0052   14.124   1.3036 -1.154911 1.646118 
1 1 1   26   14   23 o   5.1955   1.2400   28.162   16.971   42.652   21.195   2.2757   28.330   6.1606   1.6758   4.2304   1.8283 1.930263 2.480099 
1 1 1   26   14   24 o   5.4217   1.3009   30.198   15.983   26.738   19.397   37.516   28.207   5.0037   1.6607   5.8397   2.0028 -0.8360219 2.601724 
1 1 1   26   14   25 o   5.7891   1.2913   32.787   16.857   18.550   21.001   58.575   28.264   4.5158   1.7037   7.0623   1.9410 -2.546557 2.582694 
1 1 1   26   14   26 o   5.1980   1.1509   30.059   13.630   21.719   19.615   37.845   18.952   4.6286   1.6633   5.7674   1.5912 -1.138739 2.301893 
1 1 1   26   14   27 o   6.6550   1.0131   52.443   13.581   28.231   20.256   72.214   18.304   5.0381   1.6974   8.2719   1.1064 -3.233751 2.026138 
1 1 1   26   14   28 o   5.4427   1.1266   34.180   13.098   41.781   19.570   28.013   17.629   5.9475   1.6071   4.9380   1.5794 1.009470 2.253259 
1 1 1   26   14   29 o   6.6167   1.0560   50.856   13.621   53.307   19.960   48.720   18.634   6.7566   1.5145   6.4768   1.4719 0.2797217 2.111970 
1 1 1   26   14   30 o   5.3872   1.1104   34.898   12.730   32.131   18.790   37.246   17.307   5.1759   1.6278   5.5984   1.5107 -0.4224715 2.220829 
1 1 1   26   14   31 o   6.5004   1.0497   50.749   13.300   49.354   19.879   51.879   17.894   6.3517   1.5731   6.6491   1.3903 -0.2974668 2.099428 
1 1 1   26   14   32 o   4.7155   1.0068   20.205   13.319  -9.1449   18.435   52.258   19.265   2.8887   1.3392   6.5423   1.5038 -3.653553 2.013687 
1 1 1   26   15    0 o   19.536   0.5431  384.270   21.196  382.036   30.626  386.324   29.366   19.478   0.7862   19.593   0.7494 -0.1151981 1.086103 
1 1 1   26   15    1 o   8.6053   0.7832   74.562   13.392   79.438   20.361   70.845   17.778   8.8468   1.1507   8.3637   1.0628 0.4831257 1.566453 
1 1 1   26   15    2 o   26.850   0.5394  725.700   28.959  702.432   40.789  749.348   41.120   26.414   0.7721   27.286   0.7535 -0.8722305 1.078855 
1 1 1   26   15    3 o   15.760   0.5617  249.885   17.675  229.919   24.571  271.293   25.443   15.106   0.8133   16.414   0.7750 -1.308627 1.123441 
1 1 1   26   15    4 o   4.9986   1.1492   25.709   13.213   14.850   23.330   30.838   16.032   4.6015   1.7807   5.3958   1.4531 -0.7942853 2.298345 
1 1 1   26   15    5 o   5.8433   1.1309   30.202   13.744   58.612   23.915   16.190   16.795   7.4000   1.6571   4.2867   1.5393 3.113308 2.261719 
1 1 1   26   15    6 o   23.229   0.6792  552.438   29.437  525.763   51.292  565.540   35.946   22.758   1.1269   23.700   0.7584 -0.9419899 1.358311 
1 1 1   26   15    7 o   15.242   0.7228  237.677   20.576  228.516   35.882  242.165   25.115   14.985   1.1972   15.499   0.8102 -0.5138321 1.445612 
1 1 1   26   15    8 o   4.5594   1.1845   17.893   14.023   11.071   23.819   21.512   17.348   4.4316   1.7732   4.6872   1.5709 -0.2556162 2.368955 
1 1 1   26   15    9 o   8.6917   0.9954   79.114   15.782   77.438   27.354   79.950   19.323   8.5111   1.6666   8.8722   1.0889 -0.3610611 1.990824 
1 1 1   26   15   10 f   13.129   0.8485  169.818   19.813  188.678   38.888  163.206   23.025   13.552   1.4348   12.706   0.9061 0.8455620 1.696969 
1 1 1   26   15   11 o   18.640   0.7279  348.596   25.051  362.771   45.506  342.432   30.007   18.858   1.2065   18.421   0.8145 0.4374180 1.455704 
1 1 1   26   15   12 o   11.273   0.8225  128.935   17.537  131.802   30.295  127.490   21.507   11.331   1.3367   11.215   0.9588 0.1164474 1.645071 
1 1 1   26   15   13 o   4.0707   1.1353   9.5336   14.212  -7.5042   24.128   18.585   17.587   3.6662   1.6321   4.4752   1.5785 -0.8089697 2.270541 
1 1 1   26   15   14 o   8.0758   1.1988   70.516   19.077   54.994   27.501   84.912   26.485   7.0896   1.9007   9.0619   1.4613 -1.972239 2.397513 
1 1 1   26   15   15 o   22.442   1.1004  513.897   49.389   0.0000   0.0000  513.897   49.389  ?   ?    22.442   1.1004      ?      ? 
1 1 1   26   15   16 o   10.971   1.3584  124.326   29.806   0.0000   0.0000  124.326   29.806  ?   ?    10.971   1.3584      ?      ? 
1 1 1   26   15   17 o   12.303   0.9441  158.716   22.802  127.202   32.689  188.580   31.822   11.051   1.4791   13.556   1.1738 -2.505221 1.888220 
1 1 1   26   15   18 o   11.598   0.9638  137.182   22.355   0.0000   0.0000  137.182   22.355  ?   ?    11.598   0.9638      ?      ? 
1 1 1   26   15   19 o   11.467   0.9718  134.425   22.287   0.0000   0.0000  134.425   22.287  ?   ?    11.467   0.9718      ?      ? 
1 1 1   26   15   20 o   15.657   0.8442  249.545   26.436   0.0000   0.0000  249.545   26.436  ?   ?    15.657   0.8442      ?      ? 
1 1 1   26   15   21 o   6.4045   1.4782   46.076   22.002   37.176   33.449   52.864   29.212   5.9982   2.1699   6.8107   2.0079 -0.8124995 2.956347 
1 1 1   26   15   22 o   3.7269   1.0956  -1.4110   15.660   18.403   19.310 -39.4794   26.765   4.4613   1.6433   2.9926   1.4495 1.468647 2.191267 
1 1 1   26   15   23 o   7.1961   1.2143   56.116   16.800   47.661   21.054   70.933   27.873   6.5104   1.6227   7.8818   1.8068 -1.371361 2.428536 
1 1 1   26   15   24 o   10.447   0.9418  113.450   18.524  108.611   22.491  123.653   32.659   10.205   1.1019   10.689   1.5277 -0.4833136 1.883663 
1 1 1   26   15   25 o   3.5469   1.0847  -0.7229   14.769   10.536   17.840 -25.2493   26.330   3.8645   1.5384   3.2293   1.5295 0.6352050 2.169366 
1 1 1   26   15   26 o   8.9713   0.8484   86.631   14.987   73.671   21.867   98.114   20.582   8.2735   1.3215   9.6690   1.0643 -1.395484 1.696813 
1 1 1   26   15   27 o   3.3030   1.0109   0.6078   12.305   5.8971   18.270  -3.7840   16.648   3.5886   1.5064   3.0173   1.3485 0.5712216 2.021792 
1 1 1   26   15   28 o   2.6959   0.8870 -13.6170   11.669  -3.7691   17.359 -21.7368   15.762   3.0658   1.3731   2.3260   1.1232 0.7397747 1.773959 
1 1 1   26   15   29 o   4.6175   1.1132   23.941   12.766   15.189   18.648   31.661   17.514   4.0644   1.5867   5.1706   1.5619 -1.106136 2.226437 
1 1 1   26   15   30 f   4.6800   1.0508   22.414   12.861   44.266   18.539   2.1420   17.856   6.0529   1.5305   3.3071   1.4403 2.745720 2.101650 
1 1 1   26   15   31 o   4.4946   1.0649   23.556   12.164   10.658   18.280   33.805   16.295   3.7167   1.5287   5.2724   1.4830 -1.555662 2.129887 
1 1 1   26   15   32 o   2.8424   0.9132  -7.2859   11.811   4.2265   16.478 -19.4521   16.939   3.2423   1.3978   2.4425   1.1756 0.7997804 1.826440 
1 1 1   26   16    0 o   17.942   0.5566  323.589   19.952  338.121   29.043  310.602   27.456   18.322   0.7926   17.562   0.7817 0.7596684 1.113218 
1 1 1   26   16    1 o   3.5762   1.0103   0.8328   11.486   17.862   18.366 -10.1051   14.719   4.4879   1.6099   2.6646   1.2212 1.823309 2.020663 
1 1 1   26   16    2 o   5.1226   1.0566   27.306   11.688   33.890   16.497   20.672   16.560   5.6465   1.4525   4.5987   1.5348 1.047782 2.113184 
1 1 1   26   16    3 o   15.527   0.5618  242.946   17.440  236.115   24.649  249.794   24.679   15.307   0.8051   15.747   0.7836 -0.4403410 1.123510 
1 1 1   26   16    4 o   8.1399   0.8767   70.622   13.242   95.926   18.769   45.541   18.686   9.7394   0.9636   6.5404   1.4649 3.199089 1.753420 
1 1 1   26   16    5 o   6.5452   1.0329   46.423   13.490   32.719   20.254   57.350   18.086   5.5855   1.6779   7.5050   1.2049 -1.919481 2.065736 
1 1 1   26   16    6 o   15.810   0.6032  251.510   19.030  263.779   28.087  241.098   25.875   16.162   0.8689   15.457   0.8370 0.7050400 1.206464 
1 1 1   26   16    7 o   5.0089   1.0164   25.904   13.071  -5.4887   21.315   44.826   16.548   3.5078   1.5491   6.5100   1.3162 -3.002267 2.032739 
1 1 1   26   16    8 o   13.233   0.7876  173.703   19.391  189.773   35.125  166.658   23.257   13.626   1.2889   12.840   0.9057 0.7863321 1.575247 
1 1 1   26   16    9 o   17.539   0.6858  308.331   22.911  322.208   39.229  301.147   28.225   17.803   1.1017   17.275   0.8169 0.5282803 1.371557 
1 1 1   26   16   10 o   9.8597   1.0569   98.783   20.842   0.0000   0.0000   98.783   20.842  ?   ?    9.8597   1.0569      ?      ? 
1 1 1   26   16   11 o   20.032   0.7950  405.165   31.849   0.0000   0.0000  405.165   31.849  ?   ?    20.032   0.7950      ?      ? 
1 1 1   26   16   12 o   19.998   0.7922  403.868   31.684   0.0000   0.0000  403.868   31.684  ?   ?    19.998   0.7922      ?      ? 
1 1 1   26   16   13 o   16.800   0.8242  285.340   27.692   0.0000   0.0000  285.340   27.692  ?   ?    16.800   0.8242      ?      ? 
1 1 1   26   16   14 o   17.800   0.8505  320.800   30.001  353.105   46.376  297.552   39.342   18.544   1.2504   17.056   1.1533 1.487865 1.701085 
1 1 1   26   16   15 o   14.962   1.2080  229.754   36.147   0.0000   0.0000  229.754   36.147  ?   ?    14.962   1.2080      ?      ? 
1 1 1   26   16   16 o   9.4280   1.4733   92.632   27.780   0.0000   0.0000   92.632   27.780  ?   ?    9.4280   1.4733      ?      ? 
1 1 1   26   16   17 o   8.3411   1.6879   76.144   27.192   0.0000   0.0000   76.144   27.192  ?   ?    8.3411   1.6879      ?      ? 
1 1 1   26   16   18 o   8.1475   1.1997   68.657   19.549   0.0000   0.0000   68.657   19.549  ?   ?    8.1475   1.1997      ?      ? 
1 1 1   26   16   19 f   2.8212   1.2902  -9.7597   16.309   0.0000   0.0000  -9.7597   16.309  ?   ?    2.8212   1.2902      ?      ? 
1 1 1   26   16   20 o   6.5564   1.5230   47.342   19.590   0.0000   0.0000   47.342   19.590  ?   ?    6.5564   1.5230      ?      ? 
1 1 1   26   16   21 o   7.4798   1.4011   66.867   21.726   49.019   33.837   79.387   28.340   6.5566   2.1939   8.4030   1.7434 -1.846487 2.802265 
1 1 1   26   16   22 o   4.0835   1.1589   8.0071   15.669   21.716   20.136 -13.0409   24.950   4.6944   1.6855   3.4726   1.5910 1.221840 2.317749 
1 1 1   26   16   23 o   5.2049   1.2649   28.699   15.535   28.331   19.467   29.344   25.780   5.1021   1.6622   5.3078   1.9070 -0.2057791 2.529733 
1 1 1   26   16   24 o   4.4166   1.1892   16.577   15.341   26.243   19.431   0.5823   24.994   4.9337   1.6625   3.8994   1.7010 1.034290 2.378495 
1 1 1   26   16   25 o   9.0007   1.1303   97.609   17.977  110.362   22.085   72.562   30.950   10.254   1.0769   7.7475   1.9876 2.506382 2.260624 
1 1 1   26   16   26 o   2.9025   0.9290  -9.6951   11.759   2.7715   17.857 -19.2397   15.625   3.4147   1.4633   2.3904   1.1449 1.024356 1.857996 
1 1 1   26   16   27 o   4.6437   1.1291   23.675   12.566   27.668   19.404   20.792   16.490   4.9102   1.6613   4.3773   1.5296 0.5329170 2.258220 
1 1 1   26   16   28 f   7.9315   0.8993   69.930   13.886   67.181   20.312   72.341   19.027   7.6881   1.3713   8.1748   1.1638 -0.4866471 1.798549 
1 1 1   26   16   29 o   4.1487   1.0751   17.935   12.141   9.0574   18.250   24.983   16.261   3.6741   1.5209   4.6234   1.5198 -0.9492774 2.150137 
1 1 1   26   16   30 o   6.4068   1.0589   49.991   13.400   42.260   19.332   57.138   18.589   5.8317   1.6063   6.9819   1.3802 -1.150174 2.117813 
1 1 1   26   16   31 o   4.8625   1.1043   29.694   12.532   21.930   18.564   36.193   16.986   4.3352   1.6085   5.3897   1.5135 -1.054439 2.208669 
1 1 1   26   17    0 o   29.520   0.5617  876.451   33.111  946.422   47.896  812.404   45.824   30.650   0.7813   28.390   0.8071 2.259924 1.123316 
1 1 1   26   17    1 f   13.808   0.6321  192.069   17.158  195.257   26.954  189.897   22.248   13.892   0.9701   13.724   0.8105 0.1680403 1.264145 
1 1 1   26   17    2 o   3.4337   1.0049   3.5433   11.174   5.3530   17.012   2.1701   14.819   3.6229   1.4806   3.2446   1.3590 0.3783355 2.009788 
1 1 1   26   17    3 o   10.786   0.6884  117.795   14.767  134.818   21.242  101.877   20.542   11.548   0.9198   10.025   1.0245 1.522541 1.376819 
1 1 1   26   17    4 o   5.1610   1.1893   26.701   13.681   26.364   23.233   26.879   16.926   5.2421   1.8165   5.0798   1.5357 0.1623492 2.378691 
1 1 1   26   17    5 o   12.518   0.8093  160.489   18.611  156.659   33.557  162.191   22.366   12.366   1.3568   12.670   0.8826 -0.3038883 1.618638 
1 1 1   26   17    6 o   13.789   0.7662  184.456   19.466  215.599   36.400  171.982   23.037   14.532   1.2524   13.046   0.8829 1.485309 1.532348 
1 1 1   26   17    7 o   4.4324   1.0193   15.865   14.035 -47.4281   28.501   36.126   16.126   3.0454   1.4799   5.8194   1.4021 -2.774081 2.038606 
1 1 1   26   17    8 o   11.990   0.8519  151.023   18.364  136.653   33.599  157.144   21.930   11.514   1.4591   12.466   0.8796 -0.9524727 1.703726 
1 1 1   26   17    9 o   24.589   0.6650  604.878   31.135  638.563   53.477  587.605   38.295   25.053   1.0673   24.125   0.7937 0.9282188 1.330032 
1 1 1   26   17   10 o   9.3115   0.8011   89.186   14.787   79.182   21.490   98.182   20.379   8.7965   1.2215   9.8265   1.0369 -1.029979 1.602273 
1 1 1   26   17   11 f   4.0279   1.0421   8.4846   12.887 -14.0314   19.286   26.647   17.321   3.0014   1.3837   5.0544   1.5586 -2.053085 2.084196 
1 1 1   26   17   12 o   5.8004   1.0119   35.303   13.332   10.879   19.228   57.917   18.502   4.0852   1.6063   7.5157   1.2309 -3.430431 2.023703 
1 1 1   26   17   13 o   16.812   0.6031  285.635   20.256  303.240   29.411  269.750   27.937   17.304   0.8498   16.319   0.8560 0.9849968 1.206182 
1 1 1   26   17   14 o   10.915   0.8589  116.940   18.310   96.910   23.090  150.874   30.054   9.7181   1.1880   12.112   1.2407 -2.393588 1.717738 
1 1 1   26   17   15 o   18.453   0.8083  351.123   29.673  325.516   43.101  374.196   40.913   17.781   1.2120   19.125   1.0696 -1.344141 1.616508 
1 1 1   26   17   16 o   19.137   1.1356  376.834   43.463   0.0000   0.0000  376.834   43.463  ?   ?    19.137   1.1356      ?      ? 
1 1 1   26   17   17 o   8.2298   1.6889   74.594   26.866   0.0000   0.0000   74.594   26.866  ?   ?    8.2298   1.6889      ?      ? 
1 1 1   26   17   18 o   9.4407   1.1235   92.005   21.214   0.0000   0.0000   92.005   21.214  ?   ?    9.4407   1.1235      ?      ? 
1 1 1   26   17   19 o   6.1736   1.5178   42.032   18.609   0.0000   0.0000   42.032   18.609  ?   ?    6.1736   1.5178      ?      ? 
1 1 1   26   17   20 o   5.4269   1.6074   32.515   18.685   0.0000   0.0000   32.515   18.685  ?   ?    5.4269   1.6074      ?      ? 
1 1 1   26   17   21 o   4.9523   1.3198   20.749   19.013   1.6046   28.873   35.405   25.264   4.2296   1.8368   5.6750   1.8957 -1.445446 2.639618 
1 1 1   26   17   22 o   9.5991   1.2179  103.033   22.538  101.998   34.633  103.793   29.684   9.3958   1.9081   9.8023   1.5141 -0.4064951 2.435888 
1 1 1   26   17   23 o   4.4221   1.3126   9.3161   19.812   0.0000   30.437   16.165   26.098   4.2277   1.8598   4.6166   1.8529 -0.3888626 2.625272 
1 1 1   26   17   24 o   4.6113   1.2693   12.372   19.427 -20.6929   29.990   36.279   25.500   3.5891   1.6786   5.6335   1.9045 -2.044438 2.538626 
1 1 1   26   17   25 o   5.2797   1.2553   32.548   15.656   36.671   19.169   24.287   27.135   5.6099   1.6187   4.9494   1.9190 0.6605139 2.510549 
1 1 1   26   17   26 o   14.015   0.6402  204.893   17.910  222.858   26.110  188.931   24.613   14.601   0.8942   13.429   0.9164 1.171932 1.280377 
1 1 1   26   17   27 o   10.572   0.7396  120.666   15.390  102.434   22.471  136.773   21.120   9.7391   1.1536   11.405   0.9259 -1.665874 1.479266 
1 1 1   26   17   28 o   2.7076   0.8857 -10.0209   11.460 -17.0200   17.001  -4.1921   15.515   2.5590   1.2169   2.8561   1.2871 -0.2970827 1.771306 
1 1 1   26   17   29 o   6.4198   1.1124   50.557   14.157   51.366   19.406   49.636   20.697   6.5177   1.5171   6.3220   1.6273 0.1957383 2.224809 
1 1 1   26   17   30 o   3.3029   1.0176   3.1172   12.596   2.8793   17.310   3.3848   18.365   3.2558   1.4180   3.3500   1.4598 -0.9417772E-01 2.035157 
1 1 1   26   18    0 o   17.162   0.7338  295.792   22.604  305.461   43.009  292.102   26.569   17.301   1.2430   17.022   0.7804 0.2787895 1.467645 
1 1 1   26   18    1 o   15.783   0.7630  248.279   21.479  263.447   41.553  242.748   25.092   16.054   1.2942   15.513   0.8087 0.5403919 1.526098 
1 1 1   26   18    2 o   19.346   0.6701  388.086   24.105  352.200   41.704  406.091   29.539   18.612   1.1203   20.080   0.7356 -1.467318 1.340219 
1 1 1   26   18    3 o   15.991   0.6856  259.926   20.549  256.025   35.816  261.840   25.090   15.866   1.1287   16.116   0.7784 -0.2504311 1.371122 
1 1 1   26   18    4 o   10.325   0.8411  111.262   16.045  101.605   28.104  115.932   19.543   9.9446   1.4130   10.706   0.9127 -0.7615490 1.682156 
1 1 1   26   18    5 o   15.264   0.6138  239.247   18.430  205.009   27.277  268.007   25.000   14.225   0.9588   16.303   0.7667 -2.077466 1.227634 
1 1 1   26   18    6 o   13.833   0.6289  192.536   17.349  212.078   25.607  175.956   23.588   14.479   0.8843   13.186   0.8944 1.292333 1.257747 
1 1 1   26   18    7 o   21.258   0.5603  456.507   23.792  451.020   34.420  461.528   32.924   21.130   0.8145   21.386   0.7698 -0.2562962 1.120695 
1 1 1   26   18    8 o   5.1095   1.1389   27.182   13.307   18.663   20.343   33.555   17.594   4.6201   1.6890   5.5988   1.5284 -0.9787617 2.277858 
1 1 1   26   18    9 o   15.414   0.6110  240.129   18.824  249.931   27.210  231.132   26.069   15.715   0.8657   15.113   0.8624 0.6019049 1.221994 
1 1 1   26   18   10 o   7.2946   0.9681   56.188   13.751   50.502   19.981   61.304   18.953   6.8555   1.4991   7.7337   1.2253 -0.8782859 1.936149 
1 1 1   26   18   11 o   14.107   0.6322  202.945   17.727  182.930   25.561  221.494   24.607   13.420   0.9524   14.794   0.8317 -1.374264 1.264370 
1 1 1   26   18   12 o   8.6377   0.8402   76.223   14.438   87.753   21.085   66.044   19.811   9.2592   1.1386   8.0162   1.2357 1.242960 1.680307 
1 1 1   26   18   13 o   6.9985   1.1357   53.517   15.411   55.064   20.181   51.352   23.872   7.1566   1.4594   6.8403   1.7406 0.3162122 2.271470 
1 1 1   26   18   14 o   5.5351   1.2216   32.984   15.050   36.711   19.696   27.753   23.331   5.8074   1.6295   5.2628   1.8205 0.5446062 2.443243 
1 1 1   26   18   15 o   4.7715   1.2933   17.240   17.561   27.041   25.594   8.5221   24.140   5.2808   1.8998   4.2623   1.7553 1.018508 2.586585 
1 1 1   26   18   16 o   8.1804   1.2224   73.363   19.310   83.343   28.961   65.374   25.911   8.6880   1.7275   7.6728   1.7299 1.015275 2.444730 
1 1 1   26   18   17 o   8.0567   1.1378   72.210   18.878  125.838   27.472   24.229   25.986   10.996   1.2492   5.1170   1.9022 5.879382 2.275687 
1 1 1   26   18   18 o   5.4566   1.5367   32.732   17.485   0.0000   0.0000   32.732   17.485  ?   ?    5.4566   1.5367      ?      ? 
1 1 1   26   18   19 o   3.7157   1.5102   7.5994   17.577   0.0000   0.0000   7.5994   17.577  ?   ?    3.7157   1.5102      ?      ? 
1 1 1   26   18   20 o   8.1726   1.1793   69.831   19.276   0.0000   0.0000   69.831   19.276  ?   ?    8.1726   1.1793      ?      ? 
1 1 1   26   18   21 o   4.8038   1.3080   15.709   19.825 -12.3539   30.289   36.742   26.223   3.8672   1.7646   5.7404   1.9313 -1.873230 2.616049 
1 1 1   26   18   22 o   4.7251   1.3139   15.625   19.674  -7.0831   30.026   32.711   26.044   3.9798   1.7923   5.4704   1.9217 -1.490662 2.627779 
1 1 1   26   18   23 o   6.3614   1.3405   41.682   20.811   82.441   31.594   10.446   27.658   8.3078   1.9371   4.4150   1.8534 3.892810 2.680933 
1 1 1   26   18   24 o   3.9646   1.2212  -5.8092   18.830   20.781   29.225 -24.6826   24.621   4.8602   1.9572   3.0690   1.4609 1.791218 2.442322 
1 1 1   26   18   25 o   5.0616   1.3730   27.296   19.205   30.753   30.266   24.965   24.849   5.2665   2.0309   4.8567   1.8482 0.4097476 2.746008 
1 1 1   26   18   26 o   9.9328   1.0260  105.049   19.295  130.932   34.423   93.192   23.299   10.641   1.6174   9.2242   1.2629 1.417169 2.052075 
1 1 1   26   18   27 o   5.8819   1.3089   41.438   15.845   50.145   30.636   38.259   18.513   6.1336   2.0874   5.6303   1.5798 0.5032902 2.617773 
1 1 1   26   18   28 o   3.8508   1.1992   4.6648   17.554   5.3003   28.301   4.2674   22.379   4.0246   1.7808   3.6770   1.6066 0.3476284 2.398417 
1 1 1   26   18   29 o   3.6659   1.1666  -0.6932   17.731   7.7270   27.402  -6.7578   23.255   4.0145   1.7653   3.3172   1.5257 0.6973064 2.333285 
1 1 1   26   18   30 o   4.3464   1.2608   17.993   18.768  -1.8012   29.035   32.198   24.597   3.7415   1.7149   4.9512   1.8487 -1.209655 2.521639 
1 1 1   26   19    0 o   19.828   0.6960  391.523   25.041  415.212   47.101  382.190   29.565   20.185   1.1667   19.471   0.7592 0.7140694 1.391969 
1 1 1   26   19    1 o   32.219   0.5732  1047.55   36.909  1055.19   53.236  1040.48   51.218   32.327   0.8234   32.110   0.7975 0.2164955 1.146307 
1 1 1   26   19    2 o   5.0730   1.0927   26.903   12.078   25.475   17.947   28.085   16.328   4.9893   1.5933   5.1568   1.4957 -0.1674991 2.185402 
1 1 1   26   19    3 o   15.346   0.5905  239.300   18.021  217.652   26.036  259.211   24.969   14.666   0.8876   16.027   0.7790 -1.360723 1.180987 
1 1 1   26   19    4 o   15.409   0.5910  240.312   18.175  234.087   26.353  245.960   25.100   15.212   0.8662   15.605   0.8042 -0.3933372 1.181968 
1 1 1   26   19    5 o   18.064   0.5759  331.514   20.660  310.522   30.475  349.369   28.105   17.518   0.8698   18.609   0.7552 -1.090303 1.151868 
1 1 1   26   19    6 o   16.500   0.5980  275.493   19.616  273.776   29.344  276.880   26.374   16.443   0.8923   16.557   0.7965 -0.1139050 1.196072 
1 1 1   26   19    7 f   5.6548   1.0274   35.762   13.284   9.5904   21.437   52.078   16.926   4.1740   1.6779   7.1355   1.1861 -2.961476 2.054788 
1 1 1   26   19    8 o   12.823   0.6648  165.489   16.971  188.662   25.249  146.393   22.921   13.637   0.9257   12.008   0.9544 1.629815 1.329623 
1 1 1   26   19    9 o   4.5721   1.1103   20.161   12.286   22.671   17.638   17.795   17.124   4.7570   1.5838   4.3872   1.5565 0.3697896 2.220629 
1 1 1   26   19   10 o   12.779   0.6616  165.880   16.892  166.201   24.438  165.587   23.376   12.786   0.9556   12.771   0.9152 0.1501274E-01 1.323171 
1 1 1   26   19   11 o   10.908   0.7505  125.107   15.845   94.096   23.182  152.298   21.707   9.5667   1.2116   12.249   0.8861 -2.682381 1.501013 
1 1 1   26   19   12 o   12.997   0.6580  172.473   17.031  165.702   24.967  178.364   23.290   12.746   0.9794   13.249   0.8789 -0.5033007 1.315996 
1 1 1   26   19   13 o   7.5521   1.0674   59.819   15.775   45.114   20.987   78.920   23.919   6.4055   1.6332   8.6987   1.3749 -2.293160 2.134854 
1 1 1   26   19   14 o   13.503   0.8752  192.143   23.213  161.216   34.089  218.883   31.697   12.418   1.3726   14.588   1.0864 -2.170467 1.750473 
1 1 1   26   19   15 o   10.819   0.9732  123.655   20.794  102.985   29.574  143.866   29.244   9.8710   1.4980   11.766   1.2427 -1.895106 1.946368 
1 1 1   26   19   16 f   9.9473   1.0212  104.624   20.268  112.713   28.693   96.567   28.634   10.353   1.3858   9.5421   1.5004 0.8104544 2.042466 
1 1 1   26   19   17 o   13.181   1.2432  181.724   32.774   0.0000   0.0000  181.724   32.774  ?   ?    13.181   1.2432      ?      ? 
1 1 1   26   19   18 o   8.6878   1.1585   78.690   20.129   0.0000   0.0000   78.690   20.129  ?   ?    8.6878   1.1585      ?      ? 
1 1 1   26   19   19 o   14.072   0.8706  203.024   24.503   0.0000   0.0000  203.024   24.503  ?   ?    14.072   0.8706      ?      ? 
1 1 1   26   19   20 o   8.6261   1.1696   78.066   20.179   0.0000   0.0000   78.066   20.179  ?   ?    8.6261   1.1696      ?      ? 
1 1 1   26   19   21 o   8.5489   1.0553   72.977   16.923   52.805   20.689  113.768   29.419   6.8365   1.5490   10.261   1.4335 -3.424634 2.110518 
1 1 1   26   19   22 f   6.2320   1.1145   48.199   16.577   71.249   20.799   8.0561   27.448   8.1596   1.2745   4.3045   1.8286 3.855028 2.228966 
1 1 1   26   19   23 o   7.3468   1.1549   68.598   16.411   81.949   20.184   42.556   28.188   8.7651   1.1514   5.9285   2.0023 2.836674 2.309756 
1 1 1   26   19   24 o   3.1261   1.0171 -10.5677   13.767 -15.1334   16.967  -1.7693   23.553   2.6340   1.2415   3.6182   1.6115 -0.9841847 2.034245 
1 1 1   26   19   25 o   11.212   1.0067  152.467   19.234  174.327   23.697  110.258   32.929   12.882   0.9198   9.5428   1.7911 3.338817 2.013466 
1 1 1   26   19   26 o   11.213   0.8538  129.738   18.411  109.695   22.563  169.674   31.849   10.063   1.1211   12.364   1.2880 -2.301005 1.707610 
1 1 1   26   19   27 o   3.8379   1.1418   6.7284   14.411  -0.9772   17.842   21.193   24.444   3.1633   1.4061   4.5125   1.7994 -1.349134 2.283655 
1 1 1   26   19   28 o   4.1305   1.1314   16.923   14.289   26.905   18.275   1.2208   22.920   4.6982   1.6120   3.5629   1.5880 1.135310 2.262852 
1 1 1   26   19   29 o   3.4995   1.1262  -1.4022   15.451   5.9720   29.454  -4.2020   18.149   3.9879   1.7872   3.0112   1.3709 0.9767225 2.252404 
1 1 1   26   20    0 o   17.354   0.6733  304.975   23.104  302.418   30.411  308.465   35.530   17.286   0.8796   17.422   1.0196 -0.1362915 1.346644 
1 1 1   26   20    1 o   14.040   0.7222  199.076   20.178  188.424   26.965  212.631   30.419   13.623   0.9897   14.457   1.0521 -0.8344088 1.444435 
1 1 1   26   20    2 o   16.452   0.5932  272.970   19.470  247.229   26.860  301.474   28.265   15.633   0.8591   17.272   0.8182 -1.639240 1.186395 
1 1 1   26   20    3 o   5.7089   1.0478   34.974   13.447   55.697   18.486   11.688   19.596   7.2577   1.3223   4.1600   1.6258 3.097688 2.095615 
1 1 1   26   20    4 o   8.3550   0.8624   71.836   14.327   75.597   19.591   67.512   21.005   8.6039   1.1385   8.1060   1.2957 0.4979105 1.724791 
1 1 1   26   20    5 o   17.268   0.5969  301.564   20.604  316.146   29.496  287.670   28.793   17.677   0.8343   16.858   0.8540 0.8195381 1.193879 
1 1 1   26   20    6 o   11.333   0.7129  132.522   15.897  117.484   23.836  144.569   21.335   10.725   1.1112   11.941   0.8933 -1.216517 1.425766 
1 1 1   26   20    7 o   6.0093   1.0929   39.928   13.234   32.152   20.814   45.204   17.146   5.5154   1.7098   6.5033   1.3619 -0.9879665 2.185891 
1 1 1   26   20    8 o   8.6130   0.8219   76.317   14.077   72.889   20.755   79.236   19.156   8.4202   1.2324   8.8058   1.0877 -0.3855972 1.643772 
1 1 1   26   20    9 o   3.8190   1.0640   7.9292   12.138   15.983   18.141   1.3998   16.334   4.3098   1.5919   3.3282   1.4121 0.9815607 2.127932 
1 1 1   26   20   10 o   5.0934   1.1318   26.912   12.869   32.022   19.093   22.657   17.421   5.4582   1.6267   4.7286   1.5740 0.7295737 2.263586 
1 1 1   26   20   11 o   20.741   0.5677  438.122   23.455  404.323   33.731  469.761   32.636   19.947   0.8455   21.534   0.7578 -1.587482 1.135398 
1 1 1   26   20   12 f   9.6951   0.7727   96.373   14.943  100.864   22.113   92.598   20.272   9.8962   1.1172   9.4941   1.0676 0.4021931 1.545321 
1 1 1   26   20   13 o   14.170   0.7429  208.175   20.287  213.700   25.705  199.049   33.035   14.476   0.8878   13.864   1.1914 0.6122971 1.485861 
1 1 1   26   20   14 o   6.6995   1.3027   50.060   17.999   57.189   26.653   44.084   24.405   7.1168   1.8540   6.2822   1.8305 0.8345809 2.605376 
1 1 1   26   20   15 o   9.4969   1.0663   97.346   19.473  118.639   28.077   77.611   27.030   10.632   1.3204   8.3615   1.6747 2.270624 2.132615 
1 1 1   26   20   16 o   6.2362   1.2585   42.866   16.835   57.877   24.941   30.302   22.818   7.1437   1.7577   5.3287   1.8015 1.814947 2.516911 
1 1 1   26   20   17 o   4.9731   1.7002   25.903   20.327   0.0000   0.0000   25.903   20.327  ?   ?    4.9731   1.7002      ?      ? 
1 1 1   26   20   18 o   6.9551   1.5472   54.050   20.966   0.0000   0.0000   54.050   20.966  ?   ?    6.9551   1.5472      ?      ? 
1 1 1   26   20   19 o   8.1599   1.3095   70.792   21.370   0.0000   0.0000   70.792   21.370  ?   ?    8.1599   1.3095      ?      ? 
1 1 1   26   20   20 o   5.5233   1.9325   33.831   26.325   0.0000   0.0000   33.831   26.325  ?   ?    5.5233   1.9325      ?      ? 
1 1 1   26   20   21 o   5.7429   1.2467   38.821   15.446   41.411   18.934   33.666   26.706   6.0073   1.5615   5.4784   1.9438 0.5289259 2.493326 
1 1 1   26   20   22 o   8.6314   1.0012   78.317   16.395   57.823   20.707  112.748   26.839   7.0944   1.5059   10.168   1.3197 -3.074041 2.002388 
1 1 1   26   20   23 o   3.9602   1.1079   11.005   14.347   23.198   17.634 -12.8738   24.677   4.5740   1.5827   3.3465   1.5507 1.227526 2.215761 
1 1 1   26   20   24 o   5.8553   1.2168   43.321   15.380   49.078   18.873   31.939   26.536   6.4824   1.4873   5.2281   1.9263 1.254283 2.433686 
1 1 1   26   20   25 o   7.9305   1.1356   80.084   16.599   91.397   20.497   58.529   28.293   9.1851   1.1158   6.6759   1.9782 2.509236 2.271131 
1 1 1   26   20   26 o   4.7894   1.1643   27.629   13.506   29.113   18.769   26.037   19.448   4.8930   1.6340   4.6858   1.6592 0.2071886 2.328689 
1 1 1   26   20   27 f   5.1490   1.1664   33.263   13.750   27.355   19.358   39.279   19.535   4.7300   1.6571   5.5680   1.6421 -0.8380260 2.332864 
1 1 1   26   20   28 o   3.6217   0.9876   2.7559   12.311 -20.9323   16.872   29.732   18.005   2.3976   1.1588   4.8457   1.5996 -2.448075 1.975190 
1 1 1   26   21    0 o   24.087   0.6649  602.821   30.759  647.510   39.348  532.604   49.323   25.318   0.7771   22.856   1.0790 2.462442 1.329710 
1 1 1   26   21    1 o   20.918   0.6612  449.986   26.906  472.564   34.800  416.432   42.424   21.619   0.8048   20.218   1.0492 1.401762 1.322316 
1 1 1   26   21    2 o   24.064   0.6334  578.730   29.541  554.560   37.082  620.711   48.870   23.422   0.7916   24.705   0.9891 -1.283148 1.266843 
1 1 1   26   21    3 o   14.432   0.7174  219.241   19.764  242.029   25.350  183.924   31.560   15.466   0.8196   13.398   1.1777 2.067185 1.434839 
1 1 1   26   21    4 o   3.4012   1.0409  -1.4214   12.901  -3.3829   17.068   1.1928   19.705   3.1780   1.3955   3.6244   1.5447 -0.4463677 2.081716 
1 1 1   26   21    5 o   9.1628   0.9119   87.059   16.513   90.411   22.013   82.745   24.970   9.3896   1.1722   8.9361   1.3972 0.4535007 1.823774 
1 1 1   26   21    6 o   8.8894   0.9425   81.327   16.704   76.843   22.556   86.774   24.858   8.6250   1.3076   9.1539   1.3578 -0.5289660 1.885058 
1 1 1   26   21    7 o   17.468   0.6898  312.270   23.546  317.017   30.384  305.132   37.256   17.672   0.8596   17.264   1.0790 0.4081078 1.379585 
1 1 1   26   21    8 o   9.1448   0.8432   85.836   15.334   99.522   22.444   73.856   20.999   9.8370   1.1408   8.4525   1.2421 1.384504 1.686498 
1 1 1   26   21    9 o   3.8825   1.0838   9.9178   12.431   8.7858   17.919   10.968   17.259   3.8423   1.5378   3.9227   1.5278 -0.8046246E-01 2.167686 
1 1 1   26   21   10 o   6.7143   1.0485   49.174   13.698   47.866   19.736   50.391   19.028   6.6144   1.5233   6.8142   1.4412 -0.1998029 2.097071 
1 1 1   26   21   11 o   7.3695   1.0002   59.229   14.254   81.245   20.330   37.942   19.990   8.8682   1.1462   5.8707   1.6395 2.997540 2.000482 
1 1 1   26   21   12 o   7.1095   0.9746   53.954   13.545   86.176   20.182   27.543   18.272   9.1384   1.1043   5.0806   1.6061 4.057844 1.949121 
1 1 1   26   21   13 o   12.773   0.9949  172.390   25.300  169.641   37.374  174.715   34.374   12.644   1.4779   12.902   1.3322 -0.2575731 1.989713 
1 1 1   26   21   14 o   17.931   0.8358  334.521   29.940  321.165   41.213  349.447   43.569   17.558   1.1736   18.304   1.1902 -0.7463322 1.671505 
1 1 1   26   21   15 o   9.0744   1.2278   91.562   21.167   87.350   27.435   97.756   33.270   8.8834   1.6032   9.2654   1.8600 -0.3820362 2.455574 
1 1 1   26   21   16 o   14.407   1.1968  217.454   34.484  217.454   34.484   0.0000   0.0000   14.407   1.1968  ?   ?       ?      ? 
1 1 1   26   21   17 o   5.5905   1.9368   34.170   26.410   0.0000   0.0000   34.170   26.410  ?   ?    5.5905   1.9368      ?      ? 
1 1 1   26   21   18 o   4.4256   1.8300   11.559   26.382   0.0000   0.0000   11.559   26.382  ?   ?    4.4256   1.8300      ?      ? 
1 1 1   26   21   19 f   9.6503   1.5353  102.279   29.632   0.0000   0.0000  102.279   29.632  ?   ?    9.6503   1.5353      ?      ? 
1 1 1   26   21   20 o   3.9047   1.6877   3.3948   24.146   0.0000   0.0000   3.3948   24.146  ?   ?    3.9047   1.6877      ?      ? 
1 1 1   26   21   21 o   10.468   1.0077  130.737   18.162  147.175   22.332   98.626   31.214   11.850   0.9423   9.0856   1.7814 2.764349 2.015308 
1 1 1   26   21   22 o   9.8669   1.0397  115.864   18.118  128.650   22.502   92.294   30.551   11.016   1.0213   8.7178   1.8114 2.298298 2.079478 
1 1 1   26   21   23 o   4.5093   1.2014   17.585   14.454   8.6451   17.847   34.625   24.640   3.6639   1.5091   5.3548   1.8698 -1.690929 2.402880 
1 1 1   26   21   24 o   4.2904   1.1190   8.0249   13.886 -10.1177   17.140   42.675   23.687   2.7833   1.2907   5.7974   1.8283 -3.014094 2.237938 
1 1 1   26   21   25 o   3.8984   1.0389   9.9838   13.931   29.728   17.171 -28.0499   23.831   4.9481   1.5561   2.8487   1.3769 2.099441 2.077775 
1 1 1   26   21   26 o   4.5262   1.1496   24.218   13.369   19.614   18.875   28.853   18.939   4.2264   1.6102   4.8261   1.6412 -0.5996923 2.299217 
1 1 1   26   21   27 o   4.5319   1.0977   23.034   13.188   7.2805   18.373   39.780   18.943   3.5021   1.4921   5.5616   1.6104 -2.059447 2.195418 
1 1 1   26   22    0 o   4.2449   1.1201   14.590   12.603   17.980   19.713   12.247   16.390   4.5261   1.6614   3.9637   1.5028 0.5624013 2.240242 
1 1 1   26   22    1 o   3.4230   1.0358  -5.5474   13.080   11.582   20.421 -17.4641   17.033   4.1932   1.6533   2.6527   1.2484 1.540456 2.071696 
1 1 1   26   22    2 o   7.7709   0.9382   66.250   13.647   87.285   18.846   43.058   19.788   9.2496   1.0187   6.2923   1.5759 2.957285 1.876474 
1 1 1   26   22    3 o   9.1101   0.7913   85.404   14.360   91.728   20.013   78.691   20.618   9.4713   1.0565   8.7490   1.1783 0.7223368 1.582609 
1 1 1   26   22    4 o   7.0752   0.9694   53.373   13.378   43.995   19.012   62.571   18.828   6.3597   1.5161   7.7907   1.2084 -1.430977 1.938760 
1 1 1   26   22    5 o   5.2252   1.1657   27.649   14.772   42.924   20.335   10.580   21.495   6.2571   1.6142   4.1933   1.6821 2.063809 2.331376 
1 1 1   26   22    6 o   4.5333   1.1357   17.393   13.899   2.8748   20.036   30.859   19.297   3.7059   1.5677   5.3607   1.6437 -1.654740 2.271447 
1 1 1   26   22    7 o   5.8272   1.2247   37.100   15.597   45.284   21.729   28.402   22.402   6.4001   1.6773   5.2543   1.7850 1.145871 2.449368 
1 1 1   26   22    8 o   16.195   0.6874  266.210   21.802  257.917   27.940  279.119   34.862   15.909   0.8781   16.480   1.0577 -0.5715685 1.374703 
1 1 1   26   22    9 o   4.5297   1.2896   9.3606   15.661   4.0627   17.914   26.534   32.253   3.5794   1.4963   5.4799   2.1008 -1.900456 2.579221 
1 1 1   26   22   10 o   10.247   0.9869   92.947   18.454   68.977   21.423  161.903   36.336   8.1196   1.3192   12.375   1.4682 -4.255049 1.973787 
1 1 1   26   22   11 o   4.8486   1.1795   11.601   14.952  -6.2439   18.186   48.831   26.268   3.1345   1.4045   6.5626   1.8953 -3.428157 2.359015 
1 1 1   26   22   12 o   3.4848   1.4838   2.1329   18.146   2.1329   18.146   0.0000   0.0000   3.4848   1.4838  ?   ?       ?      ? 
1 1 1   26   22   13 o   8.7477   1.6289   84.991   27.449   84.991   27.449   0.0000   0.0000   8.7477   1.6289  ?   ?       ?      ? 
1 1 1   26   22   14 o   3.6847   1.6141  -1.5210   22.715  -1.5210   22.715   0.0000   0.0000   3.6847   1.6141  ?   ?       ?      ? 
1 1 1   26   22   15 o   2.9662   1.4024 -21.7882   21.951 -21.7882   21.951   0.0000   0.0000   2.9662   1.4024  ?   ?       ?      ? 
1 1 1   26   22   16 o   3.6752   1.6151  -1.5791   22.903  -1.5791   22.903   0.0000   0.0000   3.6752   1.6151  ?   ?       ?      ? 
1 1 1   26   22   17 o   17.945   1.4021  347.499   50.321   0.0000   0.0000  347.499   50.321  ?   ?    17.945   1.4021      ?      ? 
1 1 1   26   22   18 o   10.769   1.2155  123.487   26.180   0.0000   0.0000  123.487   26.180  ?   ?    10.769   1.2155      ?      ? 
1 1 1   26   22   19 o   5.3288   1.6443   32.912   19.275   0.0000   0.0000   32.912   19.275  ?   ?    5.3288   1.6443      ?      ? 
1 1 1   26   22   20 o   4.9824   1.8551   27.293   24.732   0.0000   0.0000   27.293   24.732  ?   ?    4.9824   1.8551      ?      ? 
1 1 1   26   22   21 o   7.0423   1.1707   57.070   15.677   50.889   19.456   68.509   26.469   6.6023   1.5067   7.4823   1.7923 -0.8799763 2.341490 
1 1 1   26   22   22 o   4.1350   1.1602   6.7639   14.714  -7.6677   18.227   33.766   24.932   2.9790   1.3630   5.2909   1.8780 -2.311919 2.320496 
1 1 1   26   22   23 o   8.2237   1.1243   93.269   16.735  116.461   20.597   48.222   28.706   10.438   0.9867   6.0094   2.0207 4.428613 2.248701 
1 1 1   26   22   24 o   6.3911   1.1997   51.644   15.207   51.961   18.852   51.053   25.729   6.5884   1.4682   6.1938   1.8978 0.3946657 2.399453 
1 1 1   26   22   25 o   5.1868   1.2258   32.015   14.927   21.562   18.979   48.969   24.170   4.3364   1.6229   6.0372   1.8374 -1.700776 2.451519 
1 1 1   26   22   26 o   3.5471   1.0214   7.8873   12.318   19.884   16.814  -6.0078   18.096   4.1520   1.5328   2.9423   1.3505 1.209710 2.042871 
1 1 1   26   23    0 o   5.1812   1.1558   26.848   13.400   37.702   21.043   19.444   17.379   5.8742   1.6963   4.4882   1.5702 1.385937 2.311522 
1 1 1   26   23    1 o   11.372   0.7232  131.306   16.372  150.044   24.381  115.920   22.094   12.109   1.0067   10.636   1.0387 1.473450 1.446492 
1 1 1   26   23    2 o   3.0182   0.9447  -7.7631   11.820 -19.5572   16.683   4.1240   16.748   2.5439   1.2085   3.4926   1.4523 -0.9487736 1.889350 
1 1 1   26   23    3 o   9.3122   0.7939   90.484   14.299  118.941   20.546   63.758   19.911   10.790   0.9521   7.8348   1.2707 2.954734 1.587830 
1 1 1   26   23    4 o   11.159   0.7182  127.587   16.006  126.317   22.027  129.008   23.300   11.106   0.9917   11.211   1.0391 -0.1047983 1.436380 
1 1 1   26   23    5 o   16.578   0.5950  279.658   19.723  287.820   28.069  271.699   27.718   16.819   0.8344   16.337   0.8483 0.4825096 1.189954 
1 1 1   26   23    6 o   10.462   0.7744  111.506   16.104  129.443   24.236   97.325   21.550   11.211   1.0809   9.7133   1.1093 1.497335 1.548872 
1 1 1   26   23    7 o   21.906   0.7344  478.098   29.881  453.336   35.723  535.797   54.529   21.093   0.8468   22.719   1.2001 -1.626097 1.468765 
1 1 1   26   23    8 o   7.0223   1.3400   57.838   17.888   61.274   20.533   47.020   36.432   7.5156   1.4180   6.5290   2.2740 0.9865270 2.679922 
1 1 1   26   23    9 o   22.850   0.7271  520.341   30.550  493.871   36.236  585.402   56.810   22.004   0.8234   23.697   1.1987 -1.693188 1.454245 
1 1 1   26   23   10 o   19.994   0.7434  395.819   27.122  371.967   31.932  457.595   51.389   19.080   0.8368   20.907   1.2290 -1.826715 1.486815 
1 1 1   26   23   11 o   5.7354   1.6305   36.764   19.587   36.764   19.587   0.0000   0.0000   5.7354   1.6305  ?   ?       ?      ? 
1 1 1   26   23   12 o   5.6900   1.5732   36.179   18.503   36.179   18.503   0.0000   0.0000   5.6900   1.5732  ?   ?       ?      ? 
1 1 1   26   23   13 o   4.4007   1.7461   14.556   22.911   14.556   22.911   0.0000   0.0000   4.4007   1.7461  ?   ?       ?      ? 
1 1 1   26   23   14 o   7.8028   1.2562   69.824   19.420   50.649   26.675   91.448   28.328   6.5777   1.9129   9.0278   1.6289 -2.450125 2.512469 
1 1 1   26   23   15 o   3.4958   1.1201  -8.2266   16.663  -8.3845   21.836  -8.0065   25.783   3.3373   1.5133   3.6544   1.6519 -0.3171201 2.240234 
1 1 1   26   23   16 o   10.429   1.5768  120.308   32.889   0.0000   0.0000  120.308   32.889  ?   ?    10.429   1.5768      ?      ? 
1 1 1   26   23   17 o   16.536   1.2374  293.289   40.925   0.0000   0.0000  293.289   40.925  ?   ?    16.536   1.2374      ?      ? 
1 1 1   26   23   18 o   10.292   1.6965  122.473   34.921   0.0000   0.0000  122.473   34.921  ?   ?    10.292   1.6965      ?      ? 
1 1 1   26   23   19 o   4.6553   1.9092   18.358   28.410   0.0000   0.0000   18.358   28.410  ?   ?    4.6553   1.9092      ?      ? 
1 1 1   26   23   20 o   3.3219   1.5112  -6.7762   22.002  -6.7762   22.002   0.0000   0.0000   3.3219   1.5112  ?   ?       ?      ? 
1 1 1   26   23   21 o   4.2232   1.5841   18.450   18.101   18.450   18.101   0.0000   0.0000   4.2232   1.5841  ?   ?       ?      ? 
1 1 1   26   23   22 o   5.4106   1.2907   37.402   15.862   39.331   18.272   31.502   31.958   5.6749   1.5611   5.1464   2.0558 0.5285029 2.581307 
1 1 1   26   23   23 o   2.9013   0.9888 -17.9729   14.467 -14.7055   16.496 -28.8593   30.110   2.5558   1.2105   3.2468   1.5639 -0.6909738 1.977667 
1 1 1   26   23   24 o   3.8457   1.1816   9.0215   15.312   9.8357   17.627   6.5191   30.903   3.6030   1.4934   4.0884   1.8315 -0.4853930 2.363194 
1 1 1   26   24    0 o   3.2087   1.0205 -14.1152   14.352 -29.7316   19.523   4.2508   21.171   2.5706   1.2434   3.8469   1.6185 -1.276252 2.040989 
1 1 1   26   24    1 o   18.904   0.6054  364.043   22.843  333.781   31.962  395.637   32.658   18.090   0.8834   19.718   0.8281 -1.628445 1.210883 
1 1 1   26   24    2 o   10.036   0.8019  102.804   15.746   98.111   20.082  110.293   25.370   9.7717   1.0276   10.301   1.2315 -0.5289974 1.603895 
1 1 1   26   24    3 o   9.7931   1.0652   87.951   18.024   76.103   20.325  131.581   39.002   8.5649   1.1865   11.021   1.7694 -2.456456 2.130403 
1 1 1   26   24    4 o   5.3307   1.3640   27.067   16.128   27.212   17.961   26.462   36.649   5.0428   1.5922   5.6187   2.2150 -0.5759654 2.727919 
1 1 1   26   24    5 o   19.637   0.7636  384.128   27.197  365.398   31.958  433.327   51.794   18.923   0.8444   20.351   1.2725 -1.427189 1.527209 
1 1 1   26   24    6 o   7.9205   1.2778   62.500   18.384   49.326   21.600   97.126   35.017   6.6387   1.6371   9.2024   1.9625 -2.563798 2.555690 
1 1 1   26   24    7 o   5.7312   1.3657   35.969   17.650   38.323   20.650   29.589   34.000   5.8521   1.6776   5.6103   2.1555 0.2417650 2.731399 
1 1 1   26   24    8 o   8.1528   1.2730   79.627   18.568   85.912   21.684   62.346   35.953   9.0646   1.1961   7.2411   2.2475 1.823575 2.545962 
1 1 1   26   24    9 o   5.8136   1.1910   38.073   14.534   39.390   18.822   36.127   22.875   5.9353   1.5637   5.6918   1.7968 0.2435637 2.381958 
1 1 1   26   24   10 o   5.0634   1.2033   23.991   14.301   14.509   17.863   40.917   23.866   4.1268   1.5679   5.9999   1.8257 -1.873183 2.406530 
1 1 1   26   24   11 o   6.3256   1.0668   37.954   15.366   9.8261   19.786   80.690   24.389   3.9683   1.6061   8.6829   1.4044 -4.714635 2.133548 
1 1 1   26   24   12 o   7.4216   1.2918   67.107   19.830   81.425   25.122   43.438   32.299   8.6894   1.4455   6.1537   2.1413 2.535679 2.583541 
1 1 1   26   24   13 o   15.556   0.8533  255.504   26.347  216.510   36.363  298.599   38.227   14.259   1.2751   16.853   1.1342 -2.593919 1.706508 
1 1 1   26   24   14 o   7.5710   1.2688   65.911   19.194   47.040   25.697   89.729   28.869   6.2989   1.8895   8.8431   1.6939 -2.544224 2.537648 
1 1 1   26   24   15 o   11.102   0.9991  136.135   21.881  151.459   29.987  118.687   31.998   11.873   1.2629   10.331   1.5486 1.541493 1.998254 
1 1 1   26   24   16 o   4.2602   1.6554   16.511   20.225   0.0000   0.0000   16.511   20.225  ?   ?    4.2602   1.6554      ?      ? 
1 1 1   26   24   17 o   10.075   1.2783  110.945   25.757   0.0000   0.0000  110.945   25.757  ?   ?    10.075   1.2783      ?      ? 
1 1 1   26   24   18 o   4.8428   1.9444   22.766   28.748   0.0000   0.0000   22.766   28.748  ?   ?    4.8428   1.9444      ?      ? 
1 1 1   26   24   19 o   6.7034   2.1048   59.892   31.429   0.0000   0.0000   59.892   31.429  ?   ?    6.7034   2.1048      ?      ? 
1 1 1   26   24   20 o   5.3559   1.8479   35.952   24.030   35.952   24.030   0.0000   0.0000   5.3559   1.8479  ?   ?       ?      ? 
1 1 1   26   24   21 o   3.2546   1.4160   2.3065   17.219   2.3065   17.219   0.0000   0.0000   3.2546   1.4160  ?   ?       ?      ? 
1 1 1   26   24   22 o   4.6448   1.6093   26.111   18.235   26.111   18.235   0.0000   0.0000   4.6448   1.6093  ?   ?       ?      ? 
1 1 1   26   24   23 o   4.8764   1.6029   30.098   18.086   30.098   18.086   0.0000   0.0000   4.8764   1.6029  ?   ?       ?      ? 
1 1 1   26   25    0 o   17.039   0.7942  288.907   24.600  272.718   28.915  331.341   46.813   16.326   0.8855   17.752   1.3185 -1.426092 1.588315 
1 1 1   26   25    1 o   4.7627   1.3364   10.607   17.327   1.6606   20.185   35.663   33.780   3.6312   1.5559   5.8942   2.1732 -2.263032 2.672761 
1 1 1   26   25    2 o   4.8626   1.2617   23.722   15.216   29.361   16.760  -2.7145   36.290   5.1753   1.5195   4.5498   2.0147 0.6254587 2.523456 
1 1 1   26   25    3 o   7.3565   1.3448   57.356   16.738   54.334   18.584   70.342   38.519   7.0655   1.3645   7.6476   2.3177 -0.5820765 2.689556 
1 1 1   26   25    4 o   7.3046   1.2362   40.351   16.332   21.514   18.315  113.465   36.082   4.6176   1.6121   9.9917   1.8745 -5.374080 2.472370 
1 1 1   26   25    5 o   4.4685   1.1828   17.972   14.332   21.231   19.440   14.092   21.213   4.6375   1.6570   4.2995   1.6883 0.3379421 2.365621 
1 1 1   26   25    6 o   5.7993   1.0980   36.221   13.012   48.132   20.208   27.784   17.008   6.5587   1.5628   5.0399   1.5428 1.518770 2.196002 
1 1 1   26   25    7 o   7.9322   0.9207   66.097   14.194   76.863   21.987   58.403   18.586   8.5288   1.2890   7.3356   1.3151 1.193114 1.841483 
1 1 1   26   25    8 o   10.916   0.7062  123.415   15.383  122.899   22.494  123.869   21.084   10.882   1.0336   10.951   0.9626 -0.6939697E-01 1.412403 
1 1 1   26   25    9 o   5.8894   1.0585   38.707   12.884   52.426   18.520   25.843   17.934   6.8945   1.3911   4.8842   1.5957 2.010243 2.116912 
1 1 1   26   25   10 o   12.467   0.7075  158.059   17.454  136.130   22.817  188.985   27.097   11.449   0.9965   13.485   1.0047 -2.036598 1.415064 
1 1 1   26   25   11 o   3.4486   1.0345 -18.0533   13.831 -41.4394   17.347   22.749   22.914   2.0990   1.0449   4.7981   1.7857 -2.699102 2.068985 
1 1 1   26   25   12 o   9.3348   1.2017   94.174   21.379   50.671   27.476  160.931   34.036   6.4925   1.9552   12.177   1.3975 -5.684751 2.403314 
1 1 1   26   25   13 o   4.1128   1.2488   4.6152   17.959  -1.0247   22.746   13.951   29.264   3.6332   1.6026   4.5925   1.9155 -0.9592841 2.497514 
1 1 1   26   25   14 o   9.8926   1.0208  108.614   20.150   99.272   27.990  118.663   29.030   9.4227   1.4853   10.363   1.4007 -0.9399681 2.041569 
1 1 1   26   25   15 o   4.4988   1.2401   18.977   16.372   25.702   22.503   11.413   23.864   4.8384   1.7752   4.1593   1.7319 0.6790829 2.480112 
1 1 1   26   25   16 o   3.2093   1.4357  -3.3583   18.918   0.0000   0.0000  -3.3583   18.918  ?   ?    3.2093   1.4357      ?      ? 
1 1 1   26   25   17 o   10.160   1.1693  111.973   23.760   0.0000   0.0000  111.973   23.760  ?   ?    10.160   1.1693      ?      ? 
1 1 1   26   25   18 o   10.289   1.2045  116.278   24.785   0.0000   0.0000  116.278   24.785  ?   ?    10.289   1.2045      ?      ? 
1 1 1   26   25   19 f   4.1681   1.6406   17.132   20.075   0.0000   0.0000   17.132   20.075  ?   ?    4.1681   1.6406      ?      ? 
1 1 1   26   25   20 o   8.2188   1.1826   78.261   17.078   72.093   19.856   95.799   33.479   8.0202   1.2379   8.4173   2.0154 -0.3970766 2.365201 
1 1 1   26   25   21 o   3.2471   1.0664  -5.7884   14.402  -5.4237   16.535  -6.9352   29.320   2.8486   1.3013   3.6457   1.6897 -0.7971101 2.132710 
1 1 1   26   26    0 o   7.9399   1.0078   68.244   15.636   70.093   21.644   66.226   22.614   8.1386   1.3297   7.7413   1.5149 0.3972688 2.015655 
1 1 1   26   26    1 o   8.2957   0.9856   74.021   16.015   70.285   22.225   78.055   23.098   8.0122   1.4399   8.5793   1.3461 -0.5671825 1.971138 
1 1 1   26   26    2 o   4.5033   1.0345   19.577   12.867   35.935   16.257  -7.8598   21.055   5.6938   1.4296   3.3128   1.4955 2.381036 2.068923 
1 1 1   26   26    3 o   4.1913   1.1095   11.364   12.953   0.6092   16.574   28.240   20.761   3.2604   1.4038   5.1222   1.7185 -1.861761 2.218925 
1 1 1   26   26    4 o   3.3321   0.9931  -0.3107   12.360   12.021   15.768 -19.9681   19.908   3.8372   1.4694   2.8271   1.3363 1.010056 1.986126 
1 1 1   26   26    5 o   12.473   0.6949  161.157   17.316  163.004   24.016  159.158   24.991   12.559   0.9561   12.387   1.0087 0.1716738 1.389867 
1 1 1   26   26    6 o   6.0655   1.1613   42.144   14.490   46.041   19.836   37.687   21.217   6.3790   1.5663   5.7520   1.7150 0.6269989 2.322598 
1 1 1   26   26    7 o   9.9601   0.7676  106.017   14.914   88.691   22.371  119.877   20.009   9.1526   1.2221   10.768   0.9291 -1.614947 1.535208 
1 1 1   26   26    8 o   4.2956   1.1107   16.981   12.315   23.479   19.396   12.593   15.940   4.7288   1.6585   3.8623   1.4778 0.8664947 2.221388 
1 1 1   26   26    9 o   5.5256   1.0885   34.818   12.487   33.000   18.140   36.455   17.216   5.3847   1.5808   5.6664   1.4968 -0.2816796 2.176978 
1 1 1   26   26   10 f   4.9100   1.1236   25.419   13.155   14.188   17.922   38.542   19.372   4.0500   1.5625   5.7700   1.6149 -1.720025 2.247107 
1 1 1   26   26   11 o   12.938   0.8640  189.383   20.969  133.846   31.981  231.261   27.771   10.994   1.4545   14.882   0.9331 -3.888047 1.728048 
1 1 1   26   26   12 o   4.7513   1.3266   21.650   18.146   21.806   22.653   21.372   30.312   4.6339   1.7644   4.8687   1.9816 -0.2348251 2.653232 
1 1 1   26   26   13 o   7.7205   1.2411   63.681   20.216   29.529   25.396  122.749   33.399   5.1077   1.8841   10.333   1.6161 -5.225603 2.482247 
1 1 1   26   26   14 o   5.7978   1.2908   42.493   18.126   56.530   23.266   20.815   28.913   6.8332   1.7073   4.7625   1.9365 2.070687 2.581621 
1 1 1   26   26   15 o   5.4356   1.3214   35.571   17.327   30.335   23.207   42.167   26.048   5.0820   1.8110   5.7892   1.9246 -0.7071981 2.642705 
1 1 1   26   26   16 o   5.2747   1.7064   34.011   20.534   0.0000   0.0000   34.011   20.534  ?   ?    5.2747   1.7064      ?      ? 
1 1 1   26   26   17 o   6.8710   1.5732   57.365   21.154   0.0000   0.0000   57.365   21.154  ?   ?    6.8710   1.5732      ?      ? 
1 1 1   26   26   18 o   7.1888   1.4977   62.051   20.835   0.0000   0.0000   62.051   20.835  ?   ?    7.1888   1.4977      ?      ? 
1 1 1   26   26   19 o   13.629   1.4525  218.920   39.593   0.0000   0.0000  218.920   39.593  ?   ?    13.629   1.4525      ?      ? 
1 1 1   26   26   20 o   6.1771   1.0915   58.690   16.375   76.244   18.870   5.1568   32.953   8.2520   1.1434   4.1023   1.8597 4.149698 2.183069 
1 1 1   26   27    0 o   7.1605   1.0695   57.140   14.838   49.910   20.383   65.290   21.641   6.6476   1.5599   7.6734   1.4636 -1.025805 2.139031 
1 1 1   26   27    1 o   4.5584   1.0501   11.805   14.670   45.088   20.359 -24.1306   21.155   6.2917   1.6110   2.8252   1.3474 3.466493 2.100188 
1 1 1   26   27    2 o   10.701   0.7386  117.426   15.629   95.960   20.783  145.367   23.710   9.5769   1.0850   11.826   1.0025 -2.248692 1.477260 
1 1 1   26   27    3 o   5.1838   1.1231   28.252   12.837   19.535   16.606   41.192   20.234   4.3730   1.5346   5.9947   1.6401 -1.621699 2.246110 
1 1 1   26   27    4 o   5.0907   1.0917   29.649   12.858   39.369   16.649   15.283   20.241   5.9226   1.4233   4.2589   1.6557 1.663697 2.183351 
1 1 1   26   27    5 o   4.7720   1.1566   23.127   13.659   13.996   18.513   34.036   20.234   4.0867   1.5849   5.4574   1.6848 -1.370705 2.313108 
1 1 1   26   27    6 o   4.5933   1.1500   20.466   13.809   9.5054   19.149   32.340   19.931   3.8646   1.5742   5.3219   1.6769 -1.457309 2.300035 
1 1 1   26   27    7 o   3.2452   1.0034  -4.9895   13.315   9.3436   17.961 -22.4747   19.838   3.7671   1.5283   2.7233   1.3005 1.043765 2.006704 
1 1 1   26   27    8 o   5.2224   1.0890   29.164   12.466   45.476   19.588   18.062   16.161   6.2458   1.5699   4.1989   1.5097 2.046879 2.178030 
1 1 1   26   27    9 o   11.356   0.6779  135.463   15.339  150.713   21.984  120.996   21.413   12.003   0.9158   10.709   0.9997 1.293408 1.355759 
1 1 1   26   27   10 o   3.7767   1.0818   10.332   12.675   4.8803   20.632   13.636   16.064   3.6825   1.5754   3.8709   1.4829 -0.1883395 2.163528 
1 1 1   26   27   11 o   11.365   0.8561  143.476   18.604  125.803   29.773  154.798   23.830   10.625   1.4011   12.105   0.9843 -1.479847 1.712289 
1 1 1   26   27   12 o   8.8444   1.1912   88.545   20.336   68.709   25.978  119.938   32.680   7.4997   1.7619   10.189   1.6037 -2.689404 2.382419 
1 1 1   26   27   13 f   7.2864   1.3428   66.466   19.587   59.726   25.684   75.837   30.283   6.8945   1.8316   7.6783   1.9641 -0.7838182 2.685546 
1 1 1   26   27   14 o   8.6591   1.2483   92.355   20.721   89.246   27.438   96.481   31.611   8.5851   1.6580   8.7330   1.8665 -0.1478329 2.496542 
1 1 1   26   27   15 o   6.1513   1.3655   49.312   18.403   44.410   23.669   56.804   29.264   5.8573   1.8245   6.4452   2.0321 -0.5878754 2.730939 
1 1 1   26   27   16 o   6.4008   1.6245   51.000   20.831   0.0000   0.0000   51.000   20.831  ?   ?    6.4008   1.6245      ?      ? 
1 1 1   26   27   17 o   5.5764   1.6331   39.504   19.381   0.0000   0.0000   39.504   19.381  ?   ?    5.5764   1.6331      ?      ? 
1 1 1   26   27   18 o   6.3149   1.6276   51.117   20.685   0.0000   0.0000   51.117   20.685  ?   ?    6.3149   1.6276      ?      ? 
1 1 1   26   28    0 o   4.3666   1.1775   16.357   14.288   10.135   18.818   24.828   21.955   3.8752   1.5670   4.8580   1.7579 -0.9827583 2.354963 
1 1 1   26   28    1 o   8.0442   0.9688   71.162   15.231   75.675   21.579   66.681   21.501   8.3833   1.2870   7.7051   1.4484 0.6781330 1.937594 
1 1 1   26   28    2 o   9.7905   0.7864  101.137   15.283   85.512   20.969  118.843   22.322   8.9573   1.1705   10.624   1.0506 -1.666349 1.572837 
1 1 1   26   28    3 o   7.5722   0.9306   61.604   13.664   53.126   17.787   73.810   21.342   6.8929   1.3385   8.2515   1.2932 -1.358592 1.861185 
1 1 1   26   28    4 o   6.2402   1.0903   44.316   13.451   37.490   17.646   53.785   20.782   5.6813   1.5222   6.7990   1.5613 -1.117750 2.180533 
1 1 1   26   28    5 o   3.7908   1.0892   9.7633   12.828   7.5326   17.007   12.708   19.539   3.5745   1.4729   4.0071   1.6050 -0.4325418 2.178429 
1 1 1   26   28    6 o   7.7813   1.0219   67.968   15.292   43.771   20.571   97.863   22.864   6.0515   1.6529   9.5112   1.2020 -3.459690 2.043727 
1 1 1   26   28    7 o   5.0937   1.1507   30.086   14.183   42.293   19.178   15.351   21.071   5.9776   1.5802   4.2097   1.6732 1.767869 2.301409 
1 1 1   26   28    8 o   3.6971   1.0648   6.9565   13.150   18.425   18.149  -5.7169   19.079   4.2601   1.5885   3.1341   1.4184 1.125937 2.129642 
1 1 1   26   28    9 o   3.7692   1.0766   10.622   12.129   11.162   20.469   10.330   15.056   3.9489   1.6202   3.5896   1.4183 0.3593659 2.153248 
1 1 1   26   28   10 o   1.9717   0.7025 -38.2764   10.120 -24.2018   17.503 -45.3436   12.403   2.4287   1.1754   1.5147   0.7697 0.9140794 1.404981 
1 1 1   26   28   11 o   5.2995   1.2271   34.127   14.901   37.512   22.591   31.520   19.826   5.4895   1.7908   5.1095   1.6781 0.3800406 2.454156 
1 1 1   26   28   12 o   3.3250   1.0562  -3.0209   14.529  -6.7418   19.336   1.8049   22.020   3.0744   1.4056   3.5755   1.5770 -0.5011070 2.112480 
1 1 1   26   28   13 o   8.6752   1.2316   93.699   20.617   94.872   26.866   92.017   32.156   9.0094   1.4910   8.3409   1.9607 0.6685839 2.463205 
1 1 1   26   28   14 o   10.916   1.0448  139.231   22.591  135.728   29.892  143.898   34.499   10.863   1.3758   10.968   1.5727 -0.1047707 2.089575 
1 1 1   26   28   15 o   4.1869   1.6770   17.909   21.328   0.0000   0.0000   17.909   21.328  ?   ?    4.1869   1.6770      ?      ? 
1 1 1   26   28   16 f   4.1695   1.6664   18.384   21.009   0.0000   0.0000   18.384   21.009  ?   ?    4.1695   1.6664      ?      ? 
1 1 1   26   29    0 o   4.8987   1.2921   21.666   16.445   42.112   28.678   11.649   20.073   5.8275   2.0182   3.9700   1.6138 1.857491 2.584116 
1 1 1   26   29    1 o   5.0981   1.3235   26.965   16.745   39.750   29.691   21.003   20.277   5.6975   2.0466   4.4986   1.6787 1.198953 2.647009 
1 1 1   26   29    2 o   3.8298   1.0114   3.4409   12.901   30.871   18.528 -22.3694   17.973   5.1307   1.6168   2.5289   1.2156 2.601755 2.022858 
1 1 1   26   29    3 o   3.8695   1.0548   10.931   11.784   2.5914   15.352   22.895   18.386   3.1779   1.3592   4.5611   1.6134 -1.383103 2.109651 
1 1 1   26   29    4 o   4.8184   1.1221   26.827   12.469   28.093   16.171   24.970   19.583   4.9197   1.5041   4.7170   1.6655 0.2027054 2.244117 
1 1 1   26   29    5 o   8.3183   0.8458   74.662   13.922   71.526   18.262   79.012   21.510   8.1523   1.1201   8.4843   1.2676 -0.3320141 1.691593 
1 1 1   26   29    6 f   6.6081   1.0993   51.695   14.269   49.079   19.606   54.641   20.807   6.4334   1.5435   6.7828   1.5656 -0.3494105 2.198510 
1 1 1   26   29    7 o   3.4561   0.9998  -9.2774   13.244 -36.5082   17.672   25.613   20.004   2.1842   1.0817   4.7279   1.6818 -2.543630 1.999636 
1 1 1   26   29    8 o   3.9606   1.1712   10.568   15.672   2.4291   24.941   15.878   20.147   3.7894   1.6745   4.1319   1.6380 -0.3424771 2.342428 
1 1 1   26   29    9 o   8.5743   1.0317   88.150   16.469   73.271   25.878   98.279   21.351   7.6631   1.7295   9.4855   1.1255 -1.822430 2.063466 
1 1 1   26   29   10 o   4.8510   1.1722   26.287   13.466   39.513   22.159   18.542   16.957   5.5584   1.7700   4.1435   1.5373 1.414937 2.344399 
1 1 1   26   29   11 o   4.4864   1.1523   20.717   13.536   35.391   21.458   11.019   17.444   5.2763   1.7465   3.6965   1.5037 1.579811 2.304630 
1 1 1   26   29   12 o   9.7513   0.9282  107.562   17.998  120.166   27.291   97.863   23.942   10.232   1.3337   9.2709   1.2912 0.9607515 1.856318 
1 1 1   26   29   13 o   4.9043   1.2712   30.829   16.387   26.817   23.165   34.848   23.184   4.6743   1.7831   5.1343   1.8122 -0.4600501 2.542378 
1 1 1   26   29   14 o   6.6639   1.3770   61.317   19.273   53.641   25.027   72.502   30.211   6.2334   1.8635   7.0943   2.0278 -0.8608680 2.754014 
1 1 1   26   30    0 o   6.8851   1.1039   68.435   17.301   10.323   30.992   94.744   20.853   4.4001   1.9069   9.3702   1.1127 -4.970155 2.207831 
1 1 1   26   30    1 o   5.0956   1.3013   26.354   16.413   47.337   28.762   16.221   19.987   6.0251   2.0227   4.1662   1.6379 1.858832 2.602669 
1 1 1   26   30    2 o   13.282   0.8517  195.461   21.080  186.656   36.431  199.893   25.846   12.826   1.4202   13.739   0.9406 -0.9122658 1.703422 
1 1 1   26   30    3 o   10.227   0.8887  120.029   17.318   92.912   26.424  140.445   22.929   8.9925   1.4692   11.462   1.0002 -2.469366 1.777372 
1 1 1   26   30    4 f   4.5324   1.1739   23.197   13.884   23.526   20.323   22.908   19.011   4.5643   1.6851   4.5005   1.6347 0.6382227E-01 2.347703 
1 1 1   26   30    5 o   3.5576   1.0727   6.0188   13.466   4.2993   19.408   7.6150   18.699   3.5035   1.5137   3.6117   1.5204 -0.1081901 2.145442 
1 1 1   26   30    6 o   11.438   0.8576  142.899   19.020  155.964   31.389  135.319   23.909   11.718   1.3393   11.158   1.0714 0.5602531 1.715144 
1 1 1   26   30    7 o   6.7653   1.2338   53.999   16.877   84.585   27.861   36.271   21.211   8.1843   1.7548   5.3464   1.7348 2.837884 2.467542 
1 1 1   26   30    8 o   14.449   0.7777  223.053   21.423  249.510   36.951  209.659   26.292   14.904   1.2396   13.993   0.9395 0.9114246 1.555395 
1 1 1   26   30    9 o   4.8592   1.2392   29.644   15.713   22.440   23.697   35.296   20.991   4.4879   1.7774   5.2304   1.7271 -0.7425680 2.478309 
1 1 1   26   30   10 o   3.7917   1.0984   11.896   13.602   4.0540   20.226   18.371   18.378   3.4785   1.5234   4.1049   1.5827 -0.6264448 2.196750 
1 1 1   26   30   11 o   4.3264   1.0359   11.335   13.284   47.242   20.615 -14.1641   17.372   6.0295   1.6579   2.6233   1.2424 3.406153 2.071792 
1 1 1   26   31    0 o   6.7123   1.3064   55.275   17.257   73.000   30.304   46.768   20.994   7.3287   2.0080   6.0958   1.6718 1.232887 2.612897 
1 1 1   26   31    1 o   7.4962   1.2249   62.571   17.408  105.772   31.222   43.084   20.970   9.1659   1.7672   5.8265   1.6965 3.339427 2.449726 
1 1 1   26   31    2 o   7.5063   1.2565   66.913   18.196   98.862   30.763   49.720   22.567   8.7959   1.8091   6.2167   1.7441 2.579186 2.512916 
1 1 1   26   31    3 o   3.3787   1.0529   1.0951   13.911  -3.6819   19.191   6.3838   20.193   3.1442   1.4228   3.6133   1.5525 -0.4691138 2.105862 
1 1 1   26   31    4 o   3.7816   1.0918   10.578   13.656  -0.4738   20.115   20.026   18.598   3.3193   1.4830   4.2439   1.6028 -0.9246047 2.183630 
1 1 1   26   31    5 o   3.5649   1.0605   4.9553   13.493   18.903   19.630  -7.5365   18.578   4.1860   1.6296   2.9437   1.3575 1.242263 2.120968 
1 1 1   26   31    6 o   8.6546   1.0489   85.675   17.308  111.346   29.122   71.657   21.520   9.6081   1.5155   7.7011   1.4505 1.906981 2.097752 
1 1 1   26   31    7 o   2.9508   0.9782 -11.5841   14.480 -17.7931   22.680  -7.3117   18.814   2.9467   1.4025   2.9550   1.3639 -0.8280516E-02 1.956331 
1 1 1   26   32    0 o   4.3153   1.2021   20.853   15.023   19.394   24.709   21.709   18.923   4.3210   1.7773   4.3096   1.6190 0.1138926E-01 2.404194 
1 1 1   26   32    1 o   4.8906   1.0989   28.610   16.234 -18.1661   27.489   53.659   20.116   3.2515   1.5466   6.5297   1.5614 -3.278255 2.197721 
1 1 1   27    0    0 o   20.123   0.7636  409.524   30.476  397.801   41.639  423.049   44.724   19.816   1.0575   20.430   1.1019 -0.000000 0.000000 
1 1 1   27    0    1 o   2.7804   1.2313  -0.0621   15.428   14.104   20.584 -18.2221   23.306   3.3279   1.9192   2.2330   1.5429 -0.000000 0.000000 
1 1 1   27    0    2 o   3.0811   1.3354   7.8030   15.962   12.293   21.085   1.7759   24.429   3.2423   1.9096   2.9199   1.8673 -0.000000 0.000000 
1 1 1   27    0    3 o   5.1998   1.5783   39.552   17.433   46.335   23.303   30.930   26.271   5.8552   2.1522   4.5444   2.3090 -0.000000 0.000000 
1 1 1   27    0    4 o   2.2772   1.0974 -20.5315   15.314 -38.7156   20.359   3.1691   23.242   1.6465   1.1899   2.9079   1.8443 -0.000000 0.000000 
1 1 1   27    0    5 o   2.9299   1.3134   3.0844   16.547   0.4076   22.247   6.3994   24.757   2.7368   1.7627   3.1231   1.9476 -0.000000 0.000000 
1 1 1   27    0    6 o   2.3768   1.1362 -16.6810   15.977 -32.9489   21.535   3.2361   23.828   1.8150   1.2979   2.9386   1.8653 -0.000000 0.000000 
1 1 1   27    0    7 o   20.594   0.7860  430.283   32.152  425.504   44.908  435.310   46.053   20.477   1.1039   20.710   1.1193 -0.000000 0.000000 
1 1 1   27    0    8 o   11.959   0.9924  150.232   22.818  151.461   31.355  148.849   33.269   12.036   1.3457   11.882   1.4589 -0.000000 0.000000 
1 1 1   27    0    9 o   13.728   0.9130  194.217   24.497  178.540   33.540  212.141   35.865   13.115   1.3086   14.340   1.2736 -0.000000 0.000000 
1 1 1   27    0   10 o   11.822   1.0218  148.921   22.752  165.172   31.267  130.631   33.170   12.613   1.2689   11.032   1.6018 -0.000000 0.000000 
1 1 1   27    0   11 f   2.3182   1.1069 -19.3439   16.215   4.4128   21.884 -48.2620   24.145   2.8777   1.8102   1.7587   1.2744 -0.000000 0.000000 
1 1 1   27    0   12 o   13.513   0.9178  188.584   24.232  177.921   33.087  200.920   35.589   13.094   1.2923   13.933   1.3034 -0.000000 0.000000 
1 1 1   27    0   13 o   9.4588   1.6554   98.421   28.446   98.421   28.446   0.0000   0.0000   9.4588   1.6554   9.4588   1.6554 -0.000000 0.000000 
1 1 1   27    0   14 o   3.2757   1.9784   10.973   23.733   10.973   23.733   0.0000   0.0000   3.2757   1.9784   3.2757   1.9784 -0.000000 0.000000 
1 1 1   27    0   15 o   14.862   1.2139  227.141   35.527  227.141   35.527   0.0000   0.0000   14.862   1.2139   14.862   1.2139 -0.000000 0.000000 
1 1 1   27    0   16 o   8.7308   1.8498   87.003   28.409   87.003   28.409   0.0000   0.0000   8.7308   1.8498   8.7308   1.8498 -0.000000 0.000000 
1 1 1   27    0   17 o   10.170   1.6208  112.535   30.457  112.535   30.457   0.0000   0.0000   10.170   1.6208   10.170   1.6208 -0.000000 0.000000 
1 1 1   27    0   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   27    0   19 o   3.4280   2.0948   11.211   27.289   0.0000   0.0000   11.211   27.289   3.4280   2.0948   3.4280   2.0948 -0.000000 0.000000 
1 1 1   27    0   20 o   20.459   1.1950  427.470   48.515   0.0000   0.0000  427.470   48.515   20.459   1.1950   20.459   1.1950 -0.000000 0.000000 
1 1 1   27    0   21 o   4.1333   2.3069   24.731   28.435   0.0000   0.0000   24.731   28.435   4.1333   2.3069   4.1333   2.3069 -0.000000 0.000000 
1 1 1   27    0   22 o   24.695   1.1767  621.550   57.815   0.0000   0.0000  621.550   57.815   24.695   1.1767   24.695   1.1767 -0.000000 0.000000 
1 1 1   27    0   23 o   4.1758   1.6019   24.369   19.659   12.419   27.315   37.211   28.316   3.4607   2.1059   4.8909   2.4144 -0.000000 0.000000 
1 1 1   27    0   24 o   4.1891   1.5338   22.550   19.975   44.338   26.704  -5.1295   30.098   5.4320   2.3678   2.9462   1.9503 -0.000000 0.000000 
1 1 1   27    0   25 o   8.7656   1.4380   91.468   21.852   76.580   30.309  107.585   31.534   7.7677   2.2484   9.7636   1.7934 -0.000000 0.000000 
1 1 1   27    0   26 o   11.544   1.1447  147.695   23.755  178.324   33.184  115.505   34.019   13.016   1.3049   10.072   1.8812 -0.000000 0.000000 
1 1 1   27    0   27 o   5.3798   1.6766   43.991   19.875   31.361   27.688   57.416   28.547   4.4334   2.3401   6.3262   2.4016 -0.000000 0.000000 
1 1 1   27    0   28 o   12.221   1.0282  161.334   23.920  179.004   33.565  143.101   34.096   13.001   1.3222   11.441   1.5750 -0.000000 0.000000 
1 1 1   27    0   29 o   5.0238   1.6589   39.873   19.035   31.694   26.613   48.439   27.236   4.4182   2.3045   5.6295   2.3869 -0.000000 0.000000 
1 1 1   27    0   30 o   3.2815   1.3708   6.2658   17.628 -16.6524   24.804   29.654   25.057   2.3035   1.5917   4.2595   2.2322 -0.000000 0.000000 
1 1 1   27    0   31 o   7.6373   1.4064   77.816   20.679   35.558   28.133  127.486   30.500   4.5661   2.3728   10.709   1.5106 -0.000000 0.000000 
1 1 1   27    0   32 o   2.5986   1.2173  -1.9612   16.286  -2.4430   21.048  -1.2424   25.708   2.4557   1.6274   2.7414   1.8107 -0.000000 0.000000 
1 1 1   27    0   33 o   3.7608   1.3925   10.274   17.795 -21.0436   24.207   47.097   26.248   2.1379   1.4985   5.3838   2.3475 -0.000000 0.000000 
1 1 1   27    0   34 o   3.8765   1.5146   25.047   19.583   37.634   24.004   0.0000   33.861   4.6840   2.2359   3.0689   2.0436 -0.000000 0.000000 
1 1 1   27    0   35 o   3.0262   1.3985   2.9899   19.147  -4.4495   23.259   18.632   33.727   2.4572   1.6538   3.5952   2.2556 -0.000000 0.000000 
1 1 1   27    1    0 o   16.131   0.5583  261.784   17.974  240.576   25.309  283.364   25.529   15.468   0.8181   16.794   0.7601 -1.325538 1.116688 
1 1 1   27    1    1 o   12.148   0.6244  148.589   15.152  139.737   21.395  157.495   21.460   11.783   0.9079   12.513   0.8575 -0.7306633 1.248834 
1 1 1   27    1    2 o   3.7938   1.0053   7.3925   11.349   20.717   15.962  -6.2331   16.141   4.5977   1.5055   2.9899   1.3327 1.607755 2.010607 
1 1 1   27    1    3 o   25.061   0.5416  630.979   27.141  617.994   38.334  644.030   38.431   24.802   0.7728   25.321   0.7589 -0.5191498 1.083110 
1 1 1   27    1    4 o   14.425   0.5934  209.499   17.088  194.839   24.156  224.185   24.178   13.916   0.8679   14.933   0.8095 -1.017159 1.186854 
1 1 1   27    1    5 f   27.010   0.5525  733.686   29.829  761.500   42.226  705.981   42.143   27.523   0.7671   26.496   0.7953 1.027489 1.104938 
1 1 1   27    1    6 o   31.457   0.5694  995.821   35.820  988.107   50.762  1003.47   50.552   31.335   0.8100   31.580   0.8004 -0.2450180 1.138726 
1 1 1   27    1    7 o   14.283   0.6124  205.855   17.447  223.998   24.730  187.876   24.618   14.915   0.8290   13.651   0.9017 1.264008 1.224890 
1 1 1   27    1    8 o   44.168   0.6516  1967.88   57.537  1904.58   81.204  2031.70   81.536   43.449   0.9345   44.887   0.9082 -1.437469 1.303133 
1 1 1   27    1    9 o   23.124   0.5528  538.164   25.557  554.458   36.238  522.040   36.048   23.474   0.7719   22.774   0.7914 0.7001858 1.105505 
1 1 1   27    1   10 o   28.454   0.5626  815.174   32.013  818.606   45.097  811.688   45.450   28.516   0.7907   28.393   0.8004 0.1230640 1.125115 
1 1 1   27    1   11 o   12.101   0.6657  147.911   16.097  140.382   22.699  155.528   22.831   11.789   0.9627   12.414   0.9196 -0.6251183 1.331348 
1 1 1   27    1   12 f   11.951   0.6693  144.351   15.985  150.676   22.562  137.976   22.651   12.217   0.9234   11.686   0.9692 0.5318031 1.338624 
1 1 1   27    1   13 o   6.2341   1.1509   37.122   17.812  -2.7050   25.269   76.452   25.111   3.9570   1.7184   8.5112   1.5315 -4.554188 2.301834 
1 1 1   27    1   14 o   7.4374   1.2161   58.675   18.775   33.393   26.380   84.626   26.727   5.7884   1.9371   9.0863   1.4707 -3.297924 2.432167 
1 1 1   27    1   15 o   20.731   0.7808  436.090   32.361  423.310   45.792  448.839   45.738   20.423   1.1211   21.039   1.0870 -0.6160851 1.561562 
1 1 1   27    1   16 o   8.5677   1.1763   81.038   20.033  133.993   28.693   30.678   27.981   11.462   1.2517   5.6737   1.9920 5.788091 2.352582 
1 1 1   27    1   17 o   6.7829   1.3130   49.107   19.103   68.106   27.148   30.475   26.884   7.9477   1.7548   5.6180   1.9536 2.329675 2.626043 
1 1 1   27    1   18 o   13.306   1.2861  181.074   34.227   0.0000   0.0000  181.074   34.227  ?   ?    13.306   1.2861      ?      ? 
1 1 1   27    1   19 o   8.7859   1.2799   82.931   22.132   98.485   31.354   67.483   31.246   9.7350   1.6104   7.8368   1.9899 1.898163 2.559888 
1 1 1   27    1   20 o   9.5162   1.2473   98.791   22.745   63.737   31.953  134.799   32.384   7.6018   2.0533   11.431   1.4165 -3.828900 2.494508 
1 1 1   27    1   21 o   7.0570   1.3658   53.803   21.135   28.499   29.812   79.371   29.967   5.5817   2.0440   8.5323   1.8121 -2.950674 2.731589 
1 1 1   27    1   22 o   5.8065   1.3395   30.137   20.327   58.894   28.681   1.1167   28.812   7.2985   1.9338   4.3144   1.8541 2.984087 2.679080 
1 1 1   27    1   23 o   10.501   0.7602  113.230   15.912  120.707   22.177  105.297   22.845   10.872   1.0199   10.131   1.1275 0.7410049 1.520339 
1 1 1   27    1   24 o   12.177   0.7116  151.720   17.325  156.291   24.785  147.353   24.227   12.357   1.0029   11.996   1.0098 0.3604116 1.423163 
1 1 1   27    1   25 o   11.086   0.7467  126.884   16.415  107.824   23.109  146.296   23.322   10.219   1.1306   11.952   0.9757 -1.732386 1.493407 
1 1 1   27    1   26 o   9.9328   0.8025  102.707   15.858   92.909   22.746  111.973   22.120   9.4480   1.2038   10.418   1.0617 -0.9696341 1.605055 
1 1 1   27    1   27 o   10.175   0.8133  109.431   15.956  144.479   22.881   76.247   22.264   11.846   0.9657   8.5045   1.3089 3.341940 1.626635 
1 1 1   27    1   28 o   5.7968   1.1255   37.761   13.508   41.890   18.964   33.509   19.246   6.1133   1.5492   5.4803   1.6332 0.6330695 2.251078 
1 1 1   27    1   29 o   10.244   0.7765  110.153   15.635   86.048   21.715  136.098   22.529   9.0310   1.2022   11.457   0.9832 -2.426131 1.553069 
1 1 1   27    1   30 o   13.819   0.6398  197.847   17.667  207.300   24.978  188.384   24.992   14.161   0.8819   13.477   0.9272 0.6846867 1.279666 
1 1 1   27    1   31 o   6.1162   1.0566   43.679   13.274   59.174   18.775   28.193   18.769   7.2662   1.3413   4.9662   1.6329 2.300023 2.113164 
1 1 1   27    1   32 o   3.2120   0.9789   0.1193   11.785   8.6783   16.639  -8.4971   16.695   3.6001   1.4670   2.8239   1.2966 0.7762265 1.957873 
1 1 1   27    1   33 o   5.5131   1.0773   35.991   12.531   45.508   18.018   27.076   17.439   6.2180   1.4717   4.8083   1.5736 1.409648 2.154588 
1 1 1   27    1   34 o   7.8728   1.0169   73.172   15.355   95.437   21.987   51.976   21.453   9.2895   1.1834   6.4561   1.6540 2.833462 2.033790 
1 1 1   27    1   35 o   4.4372   1.0304   16.275   13.672 -13.8378   19.387   46.063   19.282   2.8166   1.3274   6.0578   1.5764 -3.241179 2.060833 
1 1 1   27    2    0 o   32.078   0.5604  1034.51   35.937  1070.48   50.819  998.535   50.826   32.639   0.7785   31.517   0.8063 1.121353 1.120813 
1 1 1   27    2    1 o   11.335   0.6502  130.138   14.620  148.052   20.570  111.851   20.783   12.134   0.8476   10.536   0.9863 1.597646 1.300467 
1 1 1   27    2    2 o   29.905   0.5534  898.591   33.094  907.990   46.717  889.123   46.888   30.063   0.7770   29.747   0.7881 0.3159523 1.106730 
1 1 1   27    2    3 o   7.0729   0.9120   52.304   12.466   61.957   17.381   42.080   17.889   7.8335   1.1094   6.3124   1.4478 1.521101 1.823978 
1 1 1   27    2    4 o   5.2857   1.0702   28.827   12.223   37.971   17.313   19.739   17.259   5.9921   1.4584   4.5794   1.5667 1.412721 2.140432 
1 1 1   27    2    5 o   7.0868   0.9480   52.787   12.997   67.528   18.428   38.197   18.333   8.1705   1.1277   6.0031   1.5242 2.167357 1.895995 
1 1 1   27    2    6 o   16.510   0.5751  274.391   18.985  281.865   26.858  266.928   26.839   16.736   0.8024   16.284   0.8241 0.4522629 1.150229 
1 1 1   27    2    7 o   6.2665   1.0109   41.295   12.995   57.891   18.408   24.808   18.348   7.5522   1.2187   4.9807   1.6132 2.571515 2.021793 
1 1 1   27    2    8 o   17.207   0.5771  298.093   19.860  295.906   28.018  300.301   28.156   17.144   0.8171   17.271   0.8151 -0.1271324 1.154200 
1 1 1   27    2    9 o   18.538   0.5677  346.020   21.044  352.487   29.697  339.496   29.827   18.713   0.7935   18.362   0.8122 0.3509407 1.135435 
1 1 1   27    2   10 o   10.576   0.7145  113.062   15.110  109.820   21.229  116.390   21.510   10.421   1.0185   10.730   1.0023 -0.3090944 1.428985 
1 1 1   27    2   11 o   7.9818   0.8955   66.947   13.629   51.724   19.491   81.511   19.064   6.9906   1.4419   8.9730   1.0623 -1.982335 1.791005 
1 1 1   27    2   12 o   5.3749   1.1190   30.236   12.850   31.790   18.047   28.637   18.300   5.4930   1.5663   5.2568   1.5985 0.2361493 2.237935 
1 1 1   27    2   13 o   9.4044   1.1122   93.826   19.947  117.686   28.187   69.888   28.233   10.744   1.3117   8.0650   1.7964 2.678929 2.224338 
1 1 1   27    2   14 o   15.845   0.8205  255.197   25.967  270.701   36.751  239.739   36.696   16.334   1.1250   15.357   1.1948 0.9766445 1.641067 
1 1 1   27    2   15 f   24.256   0.7789  596.870   37.780  608.476   53.558  585.375   53.302   24.493   1.0933   24.018   1.1096 0.4745045 1.557754 
1 1 1   27    2   16 o   5.1167   1.3231   22.622   17.786   17.222   25.394   27.821   24.920   4.8361   1.8616   5.3972   1.8807 -0.5611472 2.646233 
1 1 1   27    2   17 o   5.1252   1.1990   15.850   17.926 -20.4931   25.629   50.663   25.083   3.4028   1.5780   6.8476   1.8057 -3.444797 2.398078 
1 1 1   27    2   18 o   13.770   1.2075  193.426   33.254   0.0000   0.0000  193.426   33.254  ?   ?    13.770   1.2075      ?      ? 
1 1 1   27    2   19 o   10.481   1.1911  117.874   23.932   97.713   34.784  135.995   32.978   9.4802   1.9007   11.483   1.4360 -2.002437 2.382193 
1 1 1   27    2   20 o   10.601   1.1746  121.122   23.547  153.510   33.202   88.351   33.398   12.212   1.3594   8.9904   1.9160 3.221949 2.349258 
1 1 1   27    2   21 o   15.745   0.9036  254.794   28.456  254.185   40.150  255.409   40.337   15.727   1.2765   15.764   1.2794 -0.3685856E-01 1.807271 
1 1 1   27    2   22 o   19.688   0.8580  400.273   33.475  460.655   47.322  339.797   47.359   21.223   1.1149   18.153   1.3044 3.069729 1.715935 
1 1 1   27    2   23 o   3.6169   1.0681   2.5664   13.178   10.133   18.636  -5.0020   18.638   3.9817   1.5764   3.2522   1.4418 0.7294807 2.136279 
1 1 1   27    2   24 o   7.4576   1.0287   60.221   14.783   55.289   20.953   65.108   20.859   7.1240   1.5171   7.7912   1.3896 -0.6672087 2.057312 
1 1 1   27    2   25 o   14.086   0.6634  204.614   18.394  246.793   26.113  163.074   25.915   15.571   0.8386   12.601   1.0283 2.969400 1.326853 
1 1 1   27    2   26 o   3.5184   0.9855  -2.5431   12.698   21.129   17.179 -31.0568   18.854   4.5682   1.5630   2.4687   1.2006 2.099485 1.970909 
1 1 1   27    2   27 o   6.5189   1.0874   47.373   13.965   50.829   19.624   43.828   19.877   6.7794   1.4881   6.2585   1.5860 0.5209188 2.174880 
1 1 1   27    2   28 f   5.2231   1.1122   29.547   13.264   42.060   18.651   16.743   18.867   6.1305   1.5269   4.3156   1.6176 1.814888 2.224403 
1 1 1   27    2   29 o   9.3343   0.8005   91.510   14.913   84.815   21.056   98.249   21.125   8.9753   1.1730   9.6933   1.0897 -0.7180700 1.601036 
1 1 1   27    2   30 o   4.0875   1.0591   12.042   12.587  -3.7025   17.598   28.532   18.011   3.1321   1.3941   5.0429   1.5946 -1.910811 2.118110 
1 1 1   27    2   31 o   4.3127   1.1109   18.835   12.592   23.952   17.756   13.658   17.860   4.6472   1.5891   3.9781   1.5528 0.6690888 2.221821 
1 1 1   27    2   32 o   2.9323   0.9344  -4.8520   11.576  -3.3181   16.284  -6.4186   16.458   2.9864   1.3343   2.8782   1.3084 0.1082122 1.868770 
1 1 1   27    2   33 o   6.7865   1.0639   52.982   13.940   44.566   18.128   65.157   21.805   6.1358   1.4917   7.4371   1.5174 -1.301270 2.127848 
1 1 1   27    2   34 o   3.8110   0.9616  -4.8679   13.423   37.753   18.841 -48.7888   19.127   5.5193   1.6084   2.1027   1.0543 3.416584 1.923168 
1 1 1   27    2   35 o   4.5652   1.1355   23.357   13.967   38.960   19.880   8.1493   19.626   5.4983   1.6648   3.6321   1.5447 1.866197 2.271029 
1 1 1   27    3    0 o   25.253   0.5350  640.518   27.006  610.462   37.939  671.388   38.450   24.650   0.7695   25.855   0.7436 -1.204819 1.070082 
1 1 1   27    3    1 o   17.682   0.5475  314.267   19.353  322.513   27.200  305.814   27.541   17.919   0.7590   17.445   0.7894 0.4732380 1.095055 
1 1 1   27    3    2 o   14.001   0.5880  197.081   16.465  196.161   23.141  198.025   23.433   13.969   0.8283   14.034   0.8348 -0.6561375E-01 1.176058 
1 1 1   27    3    3 o   20.015   0.5399  402.504   21.609  405.724   30.400  399.215   30.722   20.096   0.7564   19.933   0.7707 0.1635914 1.079807 
1 1 1   27    3    4 o   4.5303   1.0951   19.325   11.932   20.283   16.989   18.392   16.763   4.6046   1.5545   4.4560   1.5430 0.1485672 2.190292 
1 1 1   27    3    5 o   11.600   0.6468  135.672   14.998  137.920   20.985  133.325   21.443   11.700   0.8968   11.500   0.9323 0.2000608 1.293644 
1 1 1   27    3    6 o   4.4917   1.0548   17.670   11.812   6.1061   16.383   30.188   17.046   3.6218   1.4630   5.3616   1.5199 -1.739845 2.109617 
1 1 1   27    3    7 o   13.534   0.6222  184.635   16.833  177.193   23.748  192.148   23.863   13.258   0.8956   13.810   0.8640 -0.5520134 1.244439 
1 1 1   27    3    8 o   17.621   0.5699  312.670   20.068  297.451   28.310  328.040   28.451   17.187   0.8236   18.054   0.7879 -0.8673992 1.139779 
1 1 1   27    3    9 o   13.879   0.6127  193.988   17.001  187.536   23.649  200.888   24.456   13.640   0.8669   14.118   0.8662 -0.4773169 1.225431 
1 1 1   27    3   10 o   5.4442   1.0112   29.702   12.524   51.941   17.969   8.6928   17.465   7.0306   1.3265   3.8578   1.5265 3.172766 2.022329 
1 1 1   27    3   11 o   24.966   0.5533  627.586   27.624  612.895   39.069  642.272   39.064   24.672   0.7918   25.260   0.7732 -0.5883636 1.106698 
1 1 1   27    3   12 f   12.932   0.6485  169.879   16.615  196.003   23.462  143.599   23.532   13.945   0.8412   11.919   0.9872 2.026515 1.296998 
1 1 1   27    3   13 o   11.333   0.9469  131.087   21.447  125.481   30.263  136.744   30.399   11.085   1.3651   11.580   1.3125 -0.4958582 1.893712 
1 1 1   27    3   14 o   4.9199   1.1990   18.637   16.362   39.470   22.233  -5.9756   24.167   6.0956   1.7386   3.7441   1.6517 2.351495 2.398063 
1 1 1   27    3   15 o   5.7027   1.2412   29.735   17.878   1.8811   25.490   56.701   25.081   4.1477   1.7621   7.2577   1.7486 -3.109962 2.482445 
1 1 1   27    3   16 o   12.057   0.9425  149.202   22.536  172.806   32.136  126.360   31.612   13.017   1.2343   11.096   1.4245 1.921687 1.884902 
1 1 1   27    3   17 o   11.282   0.9774  130.534   22.047  129.216   31.434  131.810   30.931   11.222   1.4005   11.342   1.3636 -0.1195688 1.954709 
1 1 1   27    3   18 o   5.4658   1.9215   28.479   26.040   0.0000   0.0000   28.479   26.040  ?   ?    5.4658   1.9215      ?      ? 
1 1 1   27    3   19 o   5.8100   1.4204   33.253   20.214   38.688   28.211   27.517   28.978   6.1055   2.0016   5.5146   2.0159 0.5908837 2.840805 
1 1 1   27    3   20 o   6.8809   1.4162   51.492   20.913   61.259   29.476   41.592   29.675   7.4660   1.9520   6.2958   2.0524 1.170212 2.832386 
1 1 1   27    3   21 o   7.5649   1.3923   63.211   21.266   61.623   29.725   64.877   30.438   7.4700   1.9637   7.6599   1.9743 -0.1899204 2.784646 
1 1 1   27    3   22 o   7.2998   1.3955   59.193   21.195   71.913   29.718   46.025   30.237   8.0738   1.8762   6.5257   2.0664 1.548101 2.791090 
1 1 1   27    3   23 o   4.8496   1.1650   22.981   13.823   30.809   19.464   15.015   19.635   5.3727   1.6514   4.3265   1.6438 1.046215 2.330028 
1 1 1   27    3   24 o   7.4313   1.0124   59.659   14.611   44.346   20.617   75.110   20.709   6.3450   1.6193   8.5176   1.2157 -2.172527 2.024833 
1 1 1   27    3   25 o   16.120   0.6119  265.131   19.708  273.612   27.567  256.266   28.186   16.392   0.8408   15.848   0.8893 0.5449219 1.223873 
1 1 1   27    3   26 o   4.1883   1.1195   14.749   12.902   11.659   18.632   17.595   17.884   4.0262   1.5819   4.3504   1.5847 -0.3241606 2.239079 
1 1 1   27    3   27 o   8.9513   0.9055   87.251   15.209  110.577   21.293   62.957   21.731   10.342   1.0295   7.5611   1.4900 2.780546 1.811055 
1 1 1   27    3   28 o   4.1539   1.1080   14.315   12.869   21.337   18.072   7.0904   18.329   4.5796   1.6012   3.7283   1.5318 0.8512752 2.215943 
1 1 1   27    3   29 o   4.6734   1.1080   21.131   13.282   6.2776   18.713   36.212   18.856   3.6964   1.5359   5.6505   1.5974 -1.954170 2.216041 
1 1 1   27    3   30 o   7.5730   0.9744   63.627   14.208   80.984   20.347   47.112   19.848   8.7382   1.1643   6.4078   1.5627 2.330445 1.948745 
1 1 1   27    3   31 o   6.1951   0.9875   44.067   13.289   16.889   18.686   71.880   18.903   4.2060   1.6022   8.1842   1.1548 -3.978168 1.975021 
1 1 1   27    3   32 o   2.9333   0.9399  -5.8066   11.888  -5.2379   16.465  -6.4260   17.183   2.9235   1.3209   2.9431   1.3376 -0.1959586E-01 1.879836 
1 1 1   27    3   33 o   3.1217   0.9825  -4.8190   12.612 -14.2639   17.020   6.6812   18.781   2.6431   1.2451   3.6003   1.5201 -0.9571621 1.964941 
1 1 1   27    3   34 f   4.2089   1.1011   14.162   14.080   35.422   20.071  -6.4370   19.757   5.3143   1.6837   3.1034   1.4196 2.210900 2.202292 
1 1 1   27    3   35 o   2.6591   0.8877 -16.9016   12.574  -3.5414   18.237 -29.0061   17.359   3.0521   1.3836   2.2661   1.1126 0.7860460 1.775398 
1 1 1   27    4    0 o   14.571   0.5664  213.375   16.503  216.491   23.332  210.255   23.347   14.678   0.7948   14.464   0.8071 0.2140360 1.132728 
1 1 1   27    4    1 o   18.441   0.5384  341.618   19.847  342.324   27.680  340.872   28.471   18.462   0.7497   18.420   0.7728 0.4171944E-01 1.076701 
1 1 1   27    4    2 o   12.096   0.6237  147.351   15.075  152.636   21.174  141.918   21.468   12.318   0.8594   11.874   0.9040 0.4440689 1.247330 
1 1 1   27    4    3 o   6.8000   0.9548   48.572   12.526   50.914   17.696   46.221   17.732   6.9741   1.3169   6.6259   1.3828 0.3482385 1.909589 
1 1 1   27    4    4 o   16.549   0.5653  275.605   18.692  290.179   26.481  261.132   26.389   16.987   0.7794   16.110   0.8190 0.8772964 1.130624 
1 1 1   27    4    5 o   12.707   0.6269  162.782   15.912  172.433   22.575  153.253   22.432   13.084   0.8627   12.330   0.9097 0.7541180 1.253722 
1 1 1   27    4    6 o   22.077   0.5485  490.567   24.205  471.789   34.265  509.271   34.197   21.652   0.7913   22.502   0.7599 -0.8491592 1.097045 
1 1 1   27    4    7 o   5.6444   1.0767   33.613   12.468   29.893   17.384   37.555   17.893   5.3420   1.5416   5.9468   1.5036 -0.6047182 2.153401 
1 1 1   27    4    8 o   23.558   0.5494  558.441   25.887  563.976   36.716  552.970   36.505   23.674   0.7754   23.442   0.7786 0.2327309 1.098894 
1 1 1   27    4    9 o   12.095   0.6590  147.891   15.913  155.985   22.327  139.535   22.686   12.436   0.8977   11.754   0.9650 0.6818447 1.318002 
1 1 1   27    4   10 o   17.103   0.5690  294.704   19.432  273.408   27.313  316.529   27.650   16.473   0.8290   17.732   0.7797 -1.259159 1.138040 
1 1 1   27    4   11 o   14.196   0.6087  203.170   17.275  211.267   24.568  195.251   24.295   14.478   0.8485   13.915   0.8730 0.5627880 1.217373 
1 1 1   27    4   12 o   18.777   0.5707  356.135   21.354  389.111   30.098  322.711   30.302   19.661   0.7654   17.892   0.8468 1.769043 1.141441 
1 1 1   27    4   13 o   13.990   0.8533  198.992   23.874  198.511   33.766  199.472   33.760   13.973   1.2083   14.007   1.2051 -0.3439713E-01 1.706528 
1 1 1   27    4   14 o   9.3883   1.0922   92.186   19.930   81.412   28.208  102.925   28.162   8.7465   1.6735   10.030   1.4039 -1.283507 2.184363 
1 1 1   27    4   15 o   5.8831   1.3354   35.230   18.097   26.441   25.745   43.815   25.444   5.3553   1.9076   6.4108   1.8694 -1.055482 2.670869 
1 1 1   27    4   16 o   9.6943   1.1008   98.284   20.773  110.316   29.746   86.828   29.024   10.364   1.4351   9.0247   1.6695 1.339037 2.201517 
1 1 1   27    4   17 o   3.4426   1.0886 -16.9609   16.649 -41.2467   24.084   5.2711   23.043   2.7847   1.3548   4.1006   1.7042 -1.315916 2.177107 
1 1 1   27    4   18 o   4.8991   1.6446   23.706   19.015   0.0000   0.0000   23.706   19.015  ?   ?    4.8991   1.6446      ?      ? 
1 1 1   27    4   19 o   20.224   0.8400  417.897   33.937  391.559   47.553  445.235   48.447   19.564   1.2153   20.883   1.1600 -1.318800 1.680015 
1 1 1   27    4   20 o   9.6281   1.2528  100.477   23.287   79.910   33.496  119.717   32.397   8.5107   2.0015   10.745   1.5075 -2.234782 2.505663 
1 1 1   27    4   21 o   9.0331   1.2489   87.849   22.079   96.865   30.883   78.423   31.578   9.6279   1.6038   8.4384   1.9150 1.189507 2.497877 
1 1 1   27    4   22 o   11.722   1.1562  148.154   25.161  202.634   36.329   97.929   34.881   14.014   1.2962   9.4298   1.9149 4.583918 2.312337 
1 1 1   27    4   23 o   6.1021   1.1325   40.700   14.056   45.938   19.981   35.569   19.776   6.4849   1.5597   5.7193   1.6424 0.7655053 2.264951 
1 1 1   27    4   24 o   19.202   0.5924  374.885   22.745  363.603   31.869  386.598   32.471   18.906   0.8428   19.499   0.8327 -0.5926304 1.184770 
1 1 1   27    4   25 o   12.740   0.6907  166.434   17.537  184.424   25.071  149.195   24.541   13.428   0.9335   12.052   1.0181 1.375854 1.381343 
1 1 1   27    4   26 o   5.8324   1.1191   37.846   14.086   52.444   19.641   22.389   20.212   6.9087   1.4668   4.7562   1.6906 2.152496 2.238280 
1 1 1   27    4   27 o   13.159   0.6725  178.419   17.630  197.835   25.127  159.592   24.744   13.883   0.9050   12.436   0.9949 1.447235 1.344900 
1 1 1   27    4   28 o   7.4096   0.9778   59.343   14.181   53.842   19.641   65.334   20.495   6.9704   1.4558   7.8488   1.3056 -0.8784080 1.955532 
1 1 1   27    4   29 o   5.6628   1.0820   35.520   13.491   54.087   19.341   17.928   18.826   6.9684   1.4355   4.3572   1.6192 2.611197 2.163955 
1 1 1   27    4   30 o   3.4833   1.0355   4.1326   12.346   8.9697   17.660  -0.4906   17.265   3.7335   1.5152   3.2330   1.4119 0.5004547 2.071058 
1 1 1   27    4   31 o   3.8095   1.0710   11.450   12.220   10.073   17.149   12.871   17.417   3.7208   1.4990   3.8982   1.5301 -0.1774874 2.142006 
1 1 1   27    4   32 o   5.1112   1.1372   30.655   13.144   36.568   18.528   24.663   18.650   5.5446   1.5890   4.6779   1.6271 0.8666415 2.274333 
1 1 1   27    4   33 o   7.1013   1.0116   57.061   14.068   43.315   18.640   75.256   21.445   5.9971   1.5447   8.2055   1.3068 -2.208407 2.023277 
1 1 1   27    4   34 o   5.9548   1.1607   44.560   14.605   55.204   20.652   33.912   20.656   6.7160   1.5663   5.1937   1.7133 1.522311 2.321306 
1 1 1   27    4   35 o   6.6222   1.1019   55.936   14.638   41.181   21.068   69.705   20.352   5.5910   1.7180   7.6534   1.3804 -2.062369 2.203897 
1 1 1   27    5    0 o   3.8563   1.0341   10.501   11.127   14.845   15.461   5.8336   16.027   4.1297   1.4775   3.5829   1.4471 0.5468030 2.068139 
1 1 1   27    5    1 o   11.082   0.6507  123.781   14.403  128.150   20.141  119.208   20.606   11.284   0.8925   10.879   0.9471 0.4051847 1.301306 
1 1 1   27    5    2 o   9.3953   0.7220   89.038   13.565   87.754   19.011   90.369   19.361   9.3265   1.0192   9.4641   1.0229 -0.1376247 1.443943 
1 1 1   27    5    3 o   5.7385   1.0056   34.805   12.105   51.153   17.136   18.521   17.103   6.9966   1.2715   4.4804   1.5582 2.516197 2.011127 
1 1 1   27    5    4 o   8.2226   0.8821   72.222   13.359  100.371   18.950   44.413   18.835   9.9749   0.9499   6.4703   1.4867 3.504621 1.764239 
1 1 1   27    5    5 o   7.9978   0.8487   66.402   13.087   76.445   18.286   55.858   18.737   8.6950   1.0515   7.3005   1.3324 1.394499 1.697313 
1 1 1   27    5    6 o   25.213   0.5467  639.492   27.569  646.122   39.147  632.969   38.831   25.342   0.7724   25.083   0.7741 0.2596092 1.093475 
1 1 1   27    5    7 o   23.707   0.5506  565.737   26.085  591.459   36.930  540.123   36.851   24.248   0.7615   23.165   0.7954 1.082413 1.101158 
1 1 1   27    5    8 o   9.9220   0.7382  100.228   14.504  116.038   20.490   84.350   20.534   10.721   0.9556   9.1235   1.1253 1.597090 1.476342 
1 1 1   27    5    9 o   28.174   0.5588  799.127   31.485  802.145   44.496  796.101   44.556   28.227   0.7882   28.120   0.7922 0.1075191 1.117533 
1 1 1   27    5   10 o   28.377   0.5634  810.793   31.962  783.281   44.970  838.880   45.437   27.888   0.8063   28.865   0.7871 -0.9776306 1.126729 
1 1 1   27    5   11 o   7.6266   0.9402   61.597   13.695   77.046   19.169   45.488   19.574   8.7191   1.0992   6.5341   1.5256 2.185022 1.880327 
1 1 1   27    5   12 o   4.8890   1.0215   21.603   12.833   43.463   17.648  -2.9230   18.693   6.3999   1.4163   3.3781   1.4724 3.021828 2.042984 
1 1 1   27    5   13 o   6.1754   1.2958   40.407   17.213   36.265   25.207   44.026   23.562   5.9325   1.8876   6.4183   1.7756 -0.4858193 2.591523 
1 1 1   27    5   14 o   4.7992   1.2945   17.390   17.271   19.039   24.563   15.777   24.288   4.8930   1.8434   4.7055   1.8180 0.1875539 2.589051 
1 1 1   27    5   15 o   3.6287   1.1345  -8.1314   16.504   1.8962   23.569 -17.7784   23.118   3.9971   1.6961   3.2604   1.5073 0.7367721 2.269076 
1 1 1   27    5   16 o   10.557   1.0136  114.411   21.377  121.847   30.615  107.337   29.862   10.897   1.4048   10.217   1.4614 0.6800594 2.027101 
1 1 1   27    5   17 o   15.760   0.8561  255.607   26.674  214.798   38.091  294.876   37.365   14.487   1.3147   17.033   1.0968 -2.546458 1.712132 
1 1 1   27    5   18 o   15.235   0.8929  234.872   27.207   0.0000   0.0000  234.872   27.207  ?   ?    15.235   0.8929      ?      ? 
1 1 1   27    5   19 o   15.370   0.9094  242.982   27.875  258.446   38.952  226.748   39.908   15.890   1.2257   14.849   1.3438 1.040795 1.818774 
1 1 1   27    5   20 o   5.5597   1.4081   28.914   20.083   35.877   27.958   21.491   28.866   5.9236   1.9942   5.1958   1.9885 0.7278752 2.816169 
1 1 1   27    5   21 o   14.104   0.9730  207.834   27.123  231.950   37.292  180.750   39.521   15.025   1.2410   13.182   1.4990 1.842279 1.946057 
1 1 1   27    5   22 o   5.1372   1.3798   22.065   19.556   23.152   26.999   20.865   28.364   5.1630   1.9351   5.1114   1.9675 0.5159283E-01 2.759611 
1 1 1   27    5   23 o   10.168   1.0615  111.221   19.161  113.361   23.067  106.459   34.413   10.505   1.0980   9.8312   1.8171 0.6733694 2.123057 
1 1 1   27    5   24 o   6.3229   1.1259   44.207   14.570   31.182   20.641   57.139   20.568   5.3928   1.7073   7.2529   1.4683 -1.860103 2.251861 
1 1 1   27    5   25 o   7.0641   1.0538   54.791   14.765   72.404   20.842   37.047   20.919   8.3356   1.2502   5.7927   1.6967 2.542911 2.107530 
1 1 1   27    5   26 o   4.6337   1.1523   21.150   13.361   16.537   18.764   25.896   19.031   4.3178   1.6142   4.9497   1.6450 -0.6318622 2.304701 
1 1 1   27    5   27 o   8.4149   0.8831   74.507   14.847   71.583   21.147   77.349   20.850   8.2405   1.2831   8.5892   1.2138 -0.3487005 1.766250 
1 1 1   27    5   28 o   6.5597   1.0720   48.238   13.793   45.244   19.484   51.246   19.529   6.3389   1.5498   6.7805   1.4815 -0.4415727 2.144048 
1 1 1   27    5   29 o   14.283   0.6320  210.877   18.017  195.912   25.443  225.930   25.518   13.758   0.9247   14.807   0.8616 -1.049488 1.263903 
1 1 1   27    5   30 o   5.2263   1.0974   31.012   12.852   41.918   18.009   19.693   18.346   6.0469   1.4971   4.4056   1.6050 1.641382 2.194787 
1 1 1   27    5   31 f   3.5096   0.9833   0.5199   12.128   22.920   17.323 -21.0140   16.985   4.5495   1.5690   2.4698   1.1858 2.079683 1.966664 
1 1 1   27    5   32 o   3.7815   1.0635   11.623   12.045   11.782   17.071   11.465   16.998   3.7929   1.5065   3.7701   1.5014 0.2274966E-01 2.126938 
1 1 1   27    5   33 o   2.9441   0.9471  -6.1829   12.354  -0.0067   15.904 -15.5792   19.617   3.0617   1.3457   2.8265   1.3331 0.2352195 1.894174 
1 1 1   27    5   34 o   3.8159   1.1168   11.192   13.924   9.6371   20.150   12.612   19.264   3.7643   1.5812   3.8675   1.5775 -0.1031501 2.233524 
1 1 1   27    5   35 o   3.5468   1.0616   6.6630   13.442  -2.9869   19.342   15.677   18.694   3.1436   1.4250   3.9499   1.5741 -0.8063409 2.123276 
1 1 1   27    6    0 o   10.912   0.6581  120.029   14.351  124.835   20.213  115.143   20.380   11.135   0.9077   10.690   0.9532 0.4446955 1.316249 
1 1 1   27    6    1 o   17.007   0.5459  290.785   18.567  294.468   26.196  287.067   26.321   17.116   0.7652   16.898   0.7788 0.2180061 1.091860 
1 1 1   27    6    2 o   4.1364   1.0673   14.091   11.631   18.423   16.029   9.2725   16.904   4.4182   1.5098   3.8546   1.5090 0.5636015 2.134647 
1 1 1   27    6    3 o   12.337   0.6263  153.484   15.425  142.220   21.725  164.934   21.904   11.877   0.9146   12.797   0.8558 -0.9198093 1.252573 
1 1 1   27    6    4 o   41.246   0.6245  1714.59   51.517  1728.36   72.866  1700.83   72.845   41.413   0.8798   41.079   0.8866 0.3337326 1.249052 
1 1 1   27    6    5 o   8.8900   0.7668   80.001   13.608   86.407   19.390   73.783   19.103   9.2442   1.0487   8.5358   1.1190 0.7084064 1.533607 
1 1 1   27    6    6 o   18.376   0.5583  339.841   20.518  344.799   29.072  334.920   28.961   18.510   0.7853   18.242   0.7938 0.2683640 1.116597 
1 1 1   27    6    7 o   7.1803   0.9337   53.557   13.076   47.119   18.473   60.020   18.510   6.6716   1.4276   7.6891   1.2037 -1.017475 1.867317 
1 1 1   27    6    8 f   22.951   0.5501  530.155   25.252  525.830   35.618  534.526   35.806   22.856   0.7792   23.045   0.7769 -0.1886520 1.100277 
1 1 1   27    6    9 o   11.742   0.6659  139.194   15.627  132.444   21.938  146.146   22.265   11.451   0.9579   12.033   0.9252 -0.5817585 1.331722 
1 1 1   27    6   10 o   4.4678   1.0626   17.614   12.045   5.3258   17.216   29.396   16.858   3.6458   1.4897   5.2897   1.5156 -1.643957 2.125151 
1 1 1   27    6   11 o   17.808   0.5726  320.643   20.258  364.002   28.729  277.762   28.570   19.018   0.7553   16.597   0.8607 2.420732 1.145125 
1 1 1   27    6   12 o   11.616   0.6732  137.153   15.501  116.545   21.951  157.652   21.893   10.731   1.0228   12.501   0.8757 -1.769710 1.346416 
1 1 1   27    6   13 o   9.4362   1.0988   93.609   19.943   74.572   28.022  113.148   28.390   8.3467   1.7353   10.526   1.3486 -2.179132 2.197678 
1 1 1   27    6   14 o   6.2193   1.3066   40.545   18.521   20.985   27.156   57.557   25.325   5.1282   1.9368   7.3104   1.7545 -2.182231 2.613286 
1 1 1   27    6   15 o   6.9230   1.3228   51.812   18.753   53.311   26.538   50.316   26.504   7.0190   1.8604   6.8270   1.8810 0.1920629 2.645588 
1 1 1   27    6   16 o   15.491   0.8467  245.130   26.162  227.650   37.313  262.034   36.692   14.934   1.2493   16.049   1.1431 -1.114704 1.693356 
1 1 1   27    6   17 o   4.1933   1.1652  -4.1379   17.202   30.156   24.688 -36.5027   23.983   5.5175   1.8738   2.8692   1.3854 2.648299 2.330379 
1 1 1   27    6   18 o   5.9436   1.6040   37.967   19.509   0.0000   0.0000   37.967   19.509  ?   ?    5.9436   1.6040      ?      ? 
1 1 1   27    6   19 o   14.514   0.9425  216.675   27.282  217.593   37.275  215.615   40.039   14.562   1.2799   14.465   1.3840 0.9744263E-01 1.885061 
1 1 1   27    6   20 o   9.4004   1.2315   95.382   22.292   93.068   30.984   97.866   32.097   9.2828   1.7327   9.5180   1.7506 -0.2352409 2.463089 
1 1 1   27    6   21 o   18.808   0.8642  363.403   32.487  380.249   46.231  346.969   45.662   19.248   1.2010   18.369   1.2429 0.8783436 1.728322 
1 1 1   27    6   22 o   4.3813   1.2553   10.852   15.859   10.670   18.790   11.301   29.570   4.0234   1.5861   4.7391   1.9462 -0.7156343 2.510644 
1 1 1   27    6   23 o   7.6426   1.1854   58.245   16.879   44.812   20.413   87.277   30.011   6.3848   1.6014   8.9005   1.7483 -2.515743 2.370851 
1 1 1   27    6   24 o   3.9130   1.0809   7.4309   13.274  -7.3319   19.121   21.163   18.441   3.1903   1.4341   4.6356   1.6177 -1.445338 2.161860 
1 1 1   27    6   25 o   5.0038   1.1713   25.644   13.979   17.295   19.575   34.334   19.970   4.4214   1.6495   5.5861   1.6635 -1.164723 2.342655 
1 1 1   27    6   26 o   4.5886   1.0185   15.920   13.047 -10.4367   18.415   42.489   18.489   2.9915   1.3692   6.1856   1.5081 -3.194068 2.036940 
1 1 1   27    6   27 o   14.364   0.6476  213.821   18.424  243.163   25.774  183.161   26.346   15.413   0.8361   13.316   0.9893 2.097351 1.295290 
1 1 1   27    6   28 o   10.927   0.7156  123.686   15.602  112.372   21.557  136.133   22.610   10.393   1.0371   11.460   0.9864 -1.067315 1.431260 
1 1 1   27    6   29 o   8.3377   0.9085   75.261   14.579   60.626   20.215   91.123   21.045   7.3786   1.4214   9.2969   1.1318 -1.918326 1.816966 
1 1 1   27    6   30 o   12.992   0.6544  176.255   16.975  163.936   23.888  188.818   24.125   12.516   0.9543   13.468   0.8956 -0.9520311 1.308787 
1 1 1   27    6   31 f   3.1789   0.9842  -0.1348   11.916  -1.1110   16.498   0.9298   17.230   3.1027   1.3669   3.2551   1.4163 -0.1523955 1.968327 
1 1 1   27    6   32 o   5.5884   1.0225   36.699   12.989   13.532   18.583   58.830   18.163   3.9642   1.5727   7.2126   1.3072 -3.248407 2.045049 
1 1 1   27    6   33 o   3.5473   1.0434   5.4678   12.270  -2.2263   15.832   17.039   19.416   2.9513   1.3173   4.1432   1.6186 -1.191878 2.086900 
1 1 1   27    6   34 f   5.2883   1.0617   32.481   14.387   60.197   20.073   3.2004   20.632   7.0761   1.4665   3.5005   1.5357 3.575651 2.123489 
1 1 1   27    6   35 o   3.0288   0.9709  -3.9321   12.758   1.2298   18.430  -8.6825   17.680   3.2394   1.4350   2.8182   1.3082 0.4212263 1.941836 
1 1 1   27    7    0 o   4.7964   1.0463   23.548   11.096   26.412   15.069   20.155   16.401   5.0274   1.4304   4.5655   1.5274 0.4618855 2.092610 
1 1 1   27    7    1 o   10.551   0.6669  112.383   13.989   97.010   19.508  128.656   20.071   9.8026   0.9951   11.300   0.8881 -1.497071 1.333770 
1 1 1   27    7    2 o   25.167   0.5385  637.610   27.081  664.502   38.111  610.184   38.487   25.708   0.7412   24.627   0.7814 1.080570 1.077045 
1 1 1   27    7    3 o   28.516   0.5516  817.892   31.452  794.053   44.082  842.613   44.889   28.092   0.7846   28.940   0.7756 -0.8482857 1.103213 
1 1 1   27    7    4 o   11.443   0.6542  132.187   14.960  126.761   21.260  137.508   21.055   11.208   0.9484   11.678   0.9014 -0.4705305 1.308493 
1 1 1   27    7    5 o   20.164   0.5466  409.162   22.039  401.664   31.237  416.594   31.100   19.979   0.7817   20.350   0.7641 -0.3707371 1.093182 
1 1 1   27    7    6 o   5.7373   0.9732   34.586   12.161   53.663   16.916   14.179   17.495   7.2742   1.1627   4.2004   1.5609 3.073841 1.946384 
1 1 1   27    7    7 o   4.4769   1.0550   17.423   12.008   30.571   16.956   4.1948   17.009   5.3867   1.5120   3.5671   1.4718 1.819537 2.110060 
1 1 1   27    7    8 o   13.573   0.6163  185.775   16.726  179.826   23.582  191.797   23.727   13.353   0.8830   13.793   0.8601 -0.4402647 1.232681 
1 1 1   27    7    9 f   20.421   0.5549  419.860   22.665  419.398   31.921  420.330   32.187   20.410   0.7820   20.432   0.7876 -0.2167130E-01 1.109898 
1 1 1   27    7   10 o   10.980   0.7072  122.884   15.237   94.630   21.291  152.545   21.814   9.6624   1.1018   12.297   0.8870 -2.634524 1.414435 
1 1 1   27    7   11 o   6.9450   0.9848   50.637   13.397   58.195   18.716   42.696   19.185   7.5628   1.2374   6.3272   1.5324 1.235588 1.969610 
1 1 1   27    7   12 o   18.903   0.5667  359.908   21.421  354.138   30.029  365.888   30.567   18.749   0.8008   19.057   0.8020 -0.3082848 1.133359 
1 1 1   27    7   13 o   13.023   0.8800  172.728   22.919  173.887   32.443  171.574   32.383   13.067   1.2414   12.979   1.2475 0.8839130E-01 1.759976 
1 1 1   27    7   14 o   8.1135   1.1689   68.842   18.645   87.602   27.490   52.861   25.372   9.2301   1.4891   6.9969   1.8021 2.233165 2.337786 
1 1 1   27    7   15 o   4.2360   1.1972   7.0222   16.327  -9.5616   24.226   20.824   22.101   3.6154   1.6205   4.8565   1.7627 -1.241163 2.394424 
1 1 1   27    7   16 o   11.639   0.9623  139.403   22.290  125.254   31.776  153.112   31.277   11.038   1.4394   12.239   1.2777 -1.201406 1.924695 
1 1 1   27    7   17 o   8.4382   1.2215   77.199   20.203   57.555   29.115   95.443   28.058   7.2572   1.9599   9.6193   1.4584 -2.362108 2.442971 
1 1 1   27    7   18 o   18.762   0.8324  355.830   31.236   0.0000   0.0000  355.830   31.236  ?   ?    18.762   0.8324      ?      ? 
1 1 1   27    7   19 o   3.7256   1.1983 -17.1642   19.773 -28.5111   27.167  -4.3833   28.833   3.3153   1.5652   4.1360   1.8150 -0.8207135 2.396629 
1 1 1   27    7   20 o   15.453   0.9021  245.241   27.798  220.215   38.540  272.377   40.132   14.618   1.3182   16.288   1.2320 -1.669961 1.804288 
1 1 1   27    7   21 o   7.0959   1.3719   54.411   21.360   81.830   30.675   28.602   29.761   8.6315   1.8335   5.5603   2.0413 3.071160 2.743875 
1 1 1   27    7   22 o   4.2065   1.0734   8.0188   15.254   32.057   18.405 -44.7314   27.264   5.4485   1.5902   2.9644   1.4421 2.484086 2.146725 
1 1 1   27    7   23 o   8.1840   1.1666   75.303   17.573   80.672   21.521   64.563   30.440   8.8243   1.2194   7.5437   1.9891 1.280557 2.333174 
1 1 1   27    7   24 o   6.5904   1.0771   47.890   13.994   39.420   19.821   56.307   19.761   5.9741   1.6187   7.2067   1.4215 -1.232622 2.154240 
1 1 1   27    7   25 o   6.8479   1.0588   51.704   14.110   56.563   20.024   46.913   19.884   7.1933   1.4421   6.5026   1.5507 0.6906805 2.117644 
1 1 1   27    7   26 o   4.5280   1.1095   19.060   13.063   31.244   18.391   6.6527   18.559   5.3216   1.5990   3.7345   1.5387 1.587066 2.219073 
1 1 1   27    7   27 o   6.2938   1.0956   44.423   13.732   49.447   19.641   39.619   19.207   6.6558   1.5101   5.9318   1.5876 0.7239690 2.191130 
1 1 1   27    7   28 o   5.7638   1.1082   37.572   13.214   31.572   18.547   43.757   18.832   5.3027   1.6085   6.2249   1.5247 -0.9222221 2.216338 
1 1 1   27    7   29 o   3.7204   1.0613   8.8689   12.241   5.4588   17.214   12.357   17.410   3.5211   1.4690   3.9197   1.5323 -0.3985846 2.122670 
1 1 1   27    7   30 o   3.8895   1.0603   11.578   12.381   21.932   17.098   0.1651   17.951   4.4881   1.5581   3.2910   1.4384 1.197088 2.120580 
1 1 1   27    7   31 o   3.9764   1.0725   14.190   12.108   20.604   17.101   7.7439   17.145   4.3721   1.5550   3.5807   1.4775 0.7913339 2.145043 
1 1 1   27    7   32 o   4.1348   1.1102   14.536   13.075   4.4918   17.333   27.798   19.917   3.4019   1.4493   4.8677   1.6822 -1.465823 2.220425 
1 1 1   27    7   33 o   4.4378   1.0824   19.739   12.612   5.8095   16.915   37.173   18.924   3.4011   1.4397   5.4746   1.6167 -2.073577 2.164792 
1 1 1   27    7   34 o   4.3392   1.1188   21.491   12.625   17.036   17.002   26.968   18.849   3.9993   1.5272   4.6791   1.6353 -0.6798134 2.237529 
1 1 1   27    8    0 o   31.992   0.5582  1029.56   35.687  972.714   49.976  1088.69   50.975   31.088   0.8038   32.897   0.7748 -1.808666 1.116406 
1 1 1   27    8    1 o   7.6575   0.8580   61.658   12.511   74.172   17.327   48.027   18.084   8.5682   1.0111   6.7468   1.3865 1.821432 1.716061 
1 1 1   27    8    2 o   22.192   0.5324  495.267   23.628  486.984   33.297  503.669   33.535   22.004   0.7566   22.379   0.7492 -0.3750305 1.064806 
1 1 1   27    8    3 o   9.1226   0.7306   83.790   13.287   74.950   18.221   93.829   19.417   8.6084   1.0583   9.6368   1.0074 -1.028464 1.461147 
1 1 1   27    8    4 o   8.7735   0.7661   78.732   13.296   87.577   18.274   68.783   19.381   9.3121   0.9812   8.2349   1.1768 1.077158 1.532174 
1 1 1   27    8    5 o   11.266   0.6586  128.135   14.824  135.200   21.017  121.140   20.912   11.577   0.9077   10.954   0.9545 0.6235085 1.317209 
1 1 1   27    8    6 o   11.728   0.6500  138.815   15.242  135.543   21.578  142.073   21.532   11.588   0.9310   11.867   0.9072 -0.2786179 1.299956 
1 1 1   27    8    7 f   17.555   0.5616  310.434   19.699  327.358   27.931  293.681   27.788   18.034   0.7744   17.075   0.8137 0.9585724 1.123287 
1 1 1   27    8    8 o   12.460   0.6383  156.708   15.889  147.497   22.372  166.081   22.569   12.088   0.9254   12.833   0.8794 -0.7447786 1.276566 
1 1 1   27    8    9 o   22.807   0.5507  523.670   25.118  520.416   35.388  526.973   35.657   22.736   0.7783   22.878   0.7793 -0.1425743 1.101339 
1 1 1   27    8   10 o   21.764   0.7031  484.854   28.263  494.828   34.188  463.324   50.231   22.170   0.7710   21.358   1.1759 0.8121910 1.406171 
1 1 1   27    8   11 o   4.5974   1.0080   17.554   12.372   38.349   16.998  -5.8728   18.041   6.0047   1.4350   3.1901   1.4162 2.814539 2.016089 
1 1 1   27    8   12 o   7.8768   0.9050   64.434   13.757   52.485   19.210   77.015   19.712   7.0435   1.4128   8.7102   1.1315 -1.666615 1.810080 
1 1 1   27    8   13 o   17.313   0.8166  304.514   28.265  316.232   40.504  293.392   39.461   17.639   1.1481   16.987   1.1615 0.6521473 1.633184 
1 1 1   27    8   14 o   11.051   0.9798  125.253   21.631  132.267   30.674  118.314   30.508   11.365   1.3494   10.736   1.4209 0.6298075 1.959575 
1 1 1   27    8   15 o   19.365   0.8009  382.886   30.851  339.069   43.768  426.153   43.493   18.240   1.1998   20.490   1.0613 -2.250591 1.601872 
1 1 1   27    8   16 o   3.4410   1.0883 -17.7356   16.500   5.8731   23.729 -39.8382   22.959   4.1736   1.7315   2.7084   1.3189 1.465159 2.176582 
1 1 1   27    8   17 o   13.103   0.9098  175.998   23.838  181.300   34.100  170.930   33.338   13.298   1.2822   12.909   1.2912 0.3881578 1.819678 
1 1 1   27    8   18 o   11.293   1.0065  129.588   22.733   0.0000   0.0000  129.588   22.733  ?   ?    11.293   1.0065      ?      ? 
1 1 1   27    8   19 o   18.827   0.8548  365.541   31.939  410.297   44.720  318.942   45.631   20.045   1.1155   17.610   1.2956 2.435387 1.709656 
1 1 1   27    8   20 o   14.213   0.9520  211.844   26.527  253.292   37.016  168.089   38.033   15.718   1.1775   12.709   1.4963 3.009425 1.904076 
1 1 1   27    8   21 o   8.0021   1.1991   69.091   21.222   14.624   29.357  128.703   30.713   4.8713   1.9617   11.133   1.3794 -6.261581 2.398103 
1 1 1   27    8   22 o   12.059   0.8860  152.561   19.858  156.108   24.206  145.260   34.730   12.358   0.9793   11.760   1.4767 0.5984793 1.771928 
1 1 1   27    8   23 f   6.4130   1.2688   46.378   16.386   48.787   19.851   41.226   29.028   6.6731   1.5212   6.1529   2.0310 0.5202227 2.537536 
1 1 1   27    8   24 f   10.395   0.7564  111.665   15.662  100.287   22.124  123.095   22.175   9.8467   1.1234   10.943   1.0132 -1.096366 1.512819 
1 1 1   27    8   25 o   15.538   0.6228  247.915   19.279  224.714   27.384  270.713   27.146   14.796   0.9254   16.279   0.8337 -1.483469 1.245588 
1 1 1   27    8   26 o   4.9428   1.1273   25.739   13.094   34.774   18.492   16.654   18.543   5.5839   1.5831   4.3018   1.6054 1.282085 2.254650 
1 1 1   27    8   27 f   4.6995   1.0292   19.037   12.896  -4.3535   18.046   43.452   18.437   3.1702   1.4114   6.2288   1.4983 -3.058544 2.058336 
1 1 1   27    8   28 o   7.2836   0.9958   59.942   14.052   85.537   20.000   34.988   19.748   9.0254   1.1080   5.5417   1.6551 3.483698 1.991681 
1 1 1   27    8   29 o   5.5064   1.1169   34.969   12.946   35.693   18.163   34.222   18.457   5.5645   1.5660   5.4484   1.5931 0.1161261 2.233891 
1 1 1   27    8   30 o   6.5214   1.0503   49.209   13.384   46.757   18.463   51.924   19.429   6.3489   1.4811   6.6940   1.4896 -0.3451266 2.100671 
1 1 1   27    8   31 o   3.3333   0.9927   2.9907   11.717   11.746   16.386  -6.1715   16.762   3.7557   1.4809   2.9109   1.3222 0.8448203 1.985307 
1 1 1   27    8   32 f   5.5488   1.0579   38.035   13.414   55.889   18.031   15.910   20.072   6.9696   1.3422   4.1279   1.6355 2.841732 2.115732 
1 1 1   27    8   33 o   3.5802   1.0527   8.6324   12.356   8.3225   16.411   9.0380   18.775   3.4924   1.4437   3.6680   1.5325 -0.1756387 2.105411 
1 1 1   27    8   34 o   5.0988   1.1094   31.469   13.113   18.169   17.752   47.444   19.455   4.0733   1.5593   6.1242   1.5785 -2.050859 2.218737 
1 1 1   27    9    0 o   18.757   0.5327  353.650   19.978  340.854   27.906  367.105   28.615   18.409   0.7579   19.106   0.7489 -0.6970348 1.065494 
1 1 1   27    9    1 o   13.139   0.5973  173.866   15.693  170.510   22.033  177.322   22.358   13.010   0.8468   13.268   0.8425 -0.2577868 1.194508 
1 1 1   27    9    2 o   12.420   0.6167  155.613   15.298  158.941   21.241  152.027   22.052   12.561   0.8455   12.279   0.8980 0.2819757 1.233388 
1 1 1   27    9    3 o   3.6403   1.0126   7.3067   10.918   2.9105   14.978   12.290   15.947   3.3089   1.3745   3.9716   1.4874 -0.6626790 2.025244 
1 1 1   27    9    4 o   20.645   0.5420  428.968   22.375  436.805   31.583  421.071   31.702   20.836   0.7579   20.455   0.7749 0.3815460 1.083939 
1 1 1   27    9    5 o   11.745   0.8056  127.836   17.700  108.435   20.998  175.454   32.897   10.356   1.0138   13.135   1.2523 -2.779078 1.611221 
1 1 1   27    9    6 o   19.523   0.6948  387.065   25.184  390.353   30.493  380.008   44.668   19.693   0.7742   19.353   1.1540 0.3396873 1.389681 
1 1 1   27    9    7 o   11.467   0.8977  140.714   18.161  149.903   21.598  118.534   33.553   12.191   0.8858   10.744   1.5616 1.447202 1.795310 
1 1 1   27    9    8 o   6.6420   1.1147   53.445   15.202   68.921   18.284   18.799   27.358   8.2454   1.1088   5.0386   1.9340 3.206763 2.229320 
1 1 1   27    9    9 o   22.680   0.6840  507.502   28.928  486.855   34.752  554.095   52.205   21.987   0.7903   23.374   1.1167 -1.387249 1.368068 
1 1 1   27    9   10 o   6.4584   1.0360   44.220   13.071   40.529   17.995   48.343   19.017   6.1690   1.4779   6.7479   1.4522 -0.5789318 2.071936 
1 1 1   27    9   11 o   5.7307   1.0704   34.916   12.453   36.133   17.725   33.729   17.500   5.8256   1.5091   5.6358   1.5184 0.1898251 2.140811 
1 1 1   27    9   12 o   11.639   0.6703  137.408   15.507  155.606   22.012  119.477   21.849   12.415   0.8865   10.863   1.0056 1.551117 1.340611 
1 1 1   27    9   13 o   5.7895   1.1491   28.045   18.235 -18.0699   26.638   68.715   25.016   3.5572   1.6349   8.0217   1.6151 -4.464544 2.298171 
1 1 1   27    9   14 o   30.715   0.8087  959.947   49.668  933.861   70.180  986.125   70.301   30.290   1.1585   31.140   1.1288 -0.8498592 1.617458 
1 1 1   27    9   15 o   17.234   0.8163  302.661   28.120  293.892   40.042  311.194   39.500   16.981   1.1790   17.487   1.1294 -0.5063019 1.632673 
1 1 1   27    9   16 o   4.1240   1.2164   4.9121   16.760   8.8487   23.031   0.4806   24.436   4.2554   1.7291   3.9926   1.7114 0.2627687 2.432834 
1 1 1   27    9   17 o   23.292   1.1322  553.424   52.740   0.0000   0.0000  553.424   52.740  ?   ?    23.292   1.1322      ?      ? 
1 1 1   27    9   18 f   3.2669   1.4322  -3.3577   17.917   0.0000   0.0000  -3.3577   17.917  ?   ?    3.2669   1.4322      ?      ? 
1 1 1   27    9   19 o   2.9125   0.9883 -36.9924   17.125 -18.4919   23.501 -57.9410   25.007   3.2542   1.5098   2.5708   1.2755 0.6834691 1.976512 
1 1 1   27    9   20 o   12.885   1.0223  177.085   25.572  211.654   34.944  137.223   37.524   14.346   1.2179   11.423   1.6424 2.922943 2.044669 
1 1 1   27    9   21 o   4.8402   1.3447   17.157   19.043   18.414   26.298   15.771   27.613   4.8688   1.8888   4.8116   1.9145 0.5715942E-01 2.689340 
1 1 1   27    9   22 o   11.688   0.8493  130.917   18.910  109.166   22.871  177.908   33.618   10.296   1.1107   13.080   1.2851 -2.783932 1.698556 
1 1 1   27    9   23 f   10.759   1.0957  140.988   19.461  168.799   23.845   85.508   33.680   12.850   0.9278   8.6682   1.9854 4.181566 2.191490 
1 1 1   27    9   24 o   4.8204   1.1653   23.877   13.548   26.353   18.496   21.011   19.900   4.9798   1.6202   4.6610   1.6753 0.3188844 2.330600 
1 1 1   27    9   25 o   2.7659   0.9069 -14.1343   12.199  -6.2299   16.713 -23.1483   17.848   2.9818   1.3405   2.5500   1.2219 0.4318168 1.813877 
1 1 1   27    9   26 o   8.5452   0.8534   76.815   14.538   83.353   20.533   70.242   20.588   8.9294   1.1497   8.1610   1.2614 0.7683382 1.706738 
1 1 1   27    9   27 o   3.7262   1.0587   7.6794   12.392  -0.0067   17.446   15.507   17.605   3.2974   1.4299   4.1550   1.5615 -0.8576279 2.117302 
1 1 1   27    9   28 o   4.5807   1.1278   21.903   12.751   25.802   18.132   18.088   17.934   4.8493   1.6054   4.3120   1.5844 0.5372777 2.255617 
1 1 1   27    9   29 o   3.6725   1.0315   7.3783   12.041  -4.1632   16.878   19.341   17.184   3.0240   1.3542   4.3210   1.5564 -1.297030 2.063080 
1 1 1   27    9   30 o   3.3859   1.0121   3.6759   12.052   9.9238   16.637  -3.2233   17.483   3.6734   1.4777   3.0983   1.3835 0.5750899 2.024269 
1 1 1   27    9   31 f   9.1226   0.7779   89.524   14.186   85.882   19.840   93.334   20.292   8.9262   1.1113   9.3190   1.0888 -0.3928003 1.555769 
1 1 1   27    9   32 o   3.1578   0.9586  -4.8960   12.010 -22.4080   16.433   15.187   17.598   2.3506   1.1379   3.9649   1.5431 -1.614316 1.917295 
1 1 1   27    9   33 o   7.5375   0.9781   69.026   13.938   86.556   18.894   48.096   20.646   8.9041   1.0610   6.1710   1.6434 2.733140 1.956178 
1 1 1   27    9   34 f   3.6296   1.0720   9.8622   13.018   11.965   18.148   7.6329   18.685   3.7238   1.5264   3.5354   1.5055 0.1884470 2.143922 
1 1 1   27   10    0 o   7.8105   0.8383   62.912   12.469   46.353   17.115   81.644   18.204   6.6332   1.3363   8.9878   1.0127 -2.354578 1.676677 
1 1 1   27   10    1 o   13.439   0.5906  181.958   15.861  172.822   22.327  191.267   22.535   13.096   0.8524   13.781   0.8176 -0.6853294 1.181129 
1 1 1   27   10    2 o   5.1713   1.0136   27.783   11.601   41.022   16.144   13.645   16.683   6.2312   1.3355   4.1113   1.5250 2.119929 2.027108 
1 1 1   27   10    3 o   20.989   0.5383  443.299   22.596  440.594   31.851  446.040   32.062   20.925   0.7611   21.054   0.7614 -0.1288528 1.076579 
1 1 1   27   10    4 o   17.992   0.6911  324.869   23.174  320.989   28.006  333.295   41.272   17.856   0.7842   18.128   1.1383 -0.2722130 1.382291 
1 1 1   27   10    5 o   3.2885   0.9948  -4.9212   12.987   9.8743   15.638 -37.7960   23.311   3.7868   1.4600   2.7901   1.3518 0.9966900 1.989679 
1 1 1   27   10    6 o   12.501   0.6278  157.756   15.684  150.397   22.214  165.071   22.147   12.208   0.9098   12.795   0.8654 -0.5872364 1.255694 
1 1 1   27   10    7 o   14.534   0.5960  212.856   17.319  205.612   24.287  220.350   24.704   14.281   0.8503   14.786   0.8353 -0.5050592 1.191997 
1 1 1   27   10    8 o   11.017   0.6927  123.254   15.192  130.951   20.958  114.730   22.054   11.389   0.9201   10.646   1.0358 0.7422314 1.385447 
1 1 1   27   10    9 o   22.373   0.5512  504.078   24.662  504.845   34.578  503.284   35.184   22.392   0.7721   22.354   0.7870 0.3762627E-01 1.102489 
1 1 1   27   10   10 o   10.685   0.6980  115.447   14.890  106.369   20.818  124.955   21.306   10.251   1.0154   11.118   0.9582 -0.8669224 1.396067 
1 1 1   27   10   11 o   5.5861   1.1012   33.242   12.862   37.886   17.639   27.970   18.795   5.9605   1.4851   5.2117   1.6262 0.7487378 2.202310 
1 1 1   27   10   12 o   30.395   0.7076  949.801   40.498  893.076   69.081  979.504   49.989   29.624   1.1660   31.167   0.8019 -1.543295 1.415145 
1 1 1   27   10   13 o   20.043   0.7938  409.680   31.668  455.587   44.799  363.826   44.773   21.188   1.0572   18.899   1.1845 2.288866 1.587678 
1 1 1   27   10   14 o   8.3754   1.2093   74.980   19.897   92.740   28.191   57.351   28.086   9.4883   1.4856   7.2626   1.9086 2.225655 2.418651 
1 1 1   27   10   15 o   11.273   0.9784  130.706   21.984  145.024   31.490  117.093   30.706   11.889   1.3244   10.658   1.4405 1.230742 1.956777 
1 1 1   27   10   16 o   23.942   0.7897  584.377   37.811  583.369   53.734  585.366   53.216   23.919   1.1233   23.965   1.1103 -0.4622269E-01 1.579381 
1 1 1   27   10   17 o   9.0074   1.6288   86.883   28.262   0.0000   0.0000   86.883   28.262  ?   ?    9.0074   1.6288      ?      ? 
1 1 1   27   10   18 o   6.5175   1.5361   45.878   19.695   0.0000   0.0000   45.878   19.695  ?   ?    6.5175   1.5361      ?      ? 
1 1 1   27   10   19 o   6.0374   1.4346   37.837   20.461   38.607   29.178   37.092   28.701   6.0855   2.0373   5.9892   2.0205 0.9622574E-01 2.869268 
1 1 1   27   10   20 o   7.8021   1.3444   67.776   20.764   67.389   28.639   68.205   30.150   7.7898   1.8633   7.8143   1.9385 -0.2455902E-01 2.688787 
1 1 1   27   10   21 o   5.3295   1.3274   25.343   19.080   44.428   26.413   4.5158   27.592   6.3378   1.9189   4.3211   1.8345 2.016683 2.654721 
1 1 1   27   10   22 o   4.7405   1.2551   17.263   15.196   11.602   18.350   29.622   27.113   4.0242   1.5731   5.4567   1.9561 -1.432449 2.510210 
1 1 1   27   10   23 o   3.6552   1.1303  -1.1651   14.871  -1.1724   18.171  -1.1505   25.878   3.3471   1.4554   3.9634   1.7298 -0.6162956 2.260602 
1 1 1   27   10   24 o   11.948   0.6960  147.224   16.532  127.531   23.115  167.845   23.653   11.109   1.0404   12.787   0.9249 -1.678913 1.392082 
1 1 1   27   10   25 o   7.3715   0.9833   61.050   13.922   32.893   19.608   89.676   19.771   5.4446   1.6544   9.2984   1.0631 -3.853805 1.966590 
1 1 1   27   10   26 o   3.1697   0.9695  -3.4065   11.906   8.2287   16.725 -15.3592   16.952   3.6681   1.4794   2.6713   1.2534 0.9967632 1.938992 
1 1 1   27   10   27 o   10.519   0.7342  115.846   15.314   98.513   21.523  133.620   21.795   9.6869   1.1109   11.350   0.9601 -1.663190 1.468340 
1 1 1   27   10   28 o   12.174   0.6773  154.494   16.483  160.800   23.430  148.316   23.193   12.427   0.9427   11.920   0.9729 0.5074883 1.354674 
1 1 1   27   10   29 o   9.0772   0.7807   87.951   14.161   83.004   19.790   93.142   20.271   8.8054   1.1238   9.3490   1.0841 -0.5436163 1.561474 
1 1 1   27   10   30 o   6.2636   1.0685   47.032   13.643   31.365   19.736   61.371   18.881   5.1519   1.6735   7.3752   1.3289 -2.223373 2.136936 
1 1 1   27   10   31 o   2.9908   0.9488  -3.5854   11.828  -7.4447   17.430  -0.2910   16.104   2.9050   1.3305   3.0767   1.3531 -0.1717784 1.897649 
1 1 1   27   10   32 o   4.3598   1.1795   20.480   14.795   9.9366   23.979   26.961   18.800   3.9829   1.7010   4.7367   1.6345 -0.7537756 2.358990 
1 1 1   27   10   33 o   5.7734   1.2406   40.938   15.528   61.041   25.429   28.984   19.609   6.7419   1.8362   4.8049   1.6686 1.936975 2.481138 
1 1 1   27   11    0 o   38.876   0.6017  1522.88   46.780  1490.88   65.669  1555.85   66.656   38.461   0.8537   39.292   0.8482 -0.8310471 1.203458 
1 1 1   27   11    1 o   6.5552   0.9588   45.499   12.159   51.415   17.199   39.587   17.192   7.0052   1.2745   6.1052   1.4327 0.9000335 1.917526 
1 1 1   27   11    2 o   24.672   0.5381  612.603   26.552  618.376   37.464  606.777   37.636   24.790   0.7556   24.554   0.7664 0.2357712 1.076259 
1 1 1   27   11    3 o   22.216   0.5367  496.677   23.846  494.132   33.543  499.278   33.906   22.159   0.7569   22.274   0.7611 -0.1143131 1.073383 
1 1 1   27   11    4 o   9.3549   0.7254   88.557   13.567   90.748   19.145   86.348   19.230   9.4727   1.0105   9.2371   1.0409 0.2356224 1.450737 
1 1 1   27   11    5 o   9.4809   0.7274   90.971   13.787   91.680   19.259   90.225   19.747   9.5206   1.0114   9.4411   1.0458 0.7951164E-01 1.454880 
1 1 1   27   11    6 o   16.556   0.5685  276.095   18.822  275.704   26.423  276.497   26.819   16.545   0.7985   16.567   0.8094 -0.2214622E-01 1.137021 
1 1 1   27   11    7 o   3.0745   0.9558  -3.9952   11.390  -1.5944   15.767  -6.6153   16.471   3.1501   1.3627   2.9989   1.3407 0.1511765 1.911658 
1 1 1   27   11    8 o   4.5611   1.1151   19.571   12.390   17.980   17.969   21.013   17.108   4.4747   1.5937   4.6476   1.5600 -0.1728539 2.230121 
1 1 1   27   11    9 o   10.129   0.7293  103.878   14.748  103.619   20.255  104.170   21.516   10.119   1.0008   10.139   1.0611 -0.1950645E-01 1.458561 
1 1 1   27   11   10 o   17.291   0.5748  301.637   19.860  286.608   28.106  316.623   28.066   16.857   0.8336   17.725   0.7917 -0.8681202 1.149660 
1 1 1   27   11   11 o   9.8402   0.7492   98.115   14.735   94.040   20.413  102.547   21.290   9.6271   1.0602   10.053   1.0589 -0.4261818 1.498394 
1 1 1   27   11   12 o   8.3199   1.1939   74.290   19.185   67.423   27.120   81.169   27.144   7.9058   1.7604   8.7340   1.6133 -0.8282170 2.387862 
1 1 1   27   11   13 o   15.692   0.8324  251.170   26.076  233.778   36.869  268.578   36.886   15.138   1.2178   16.246   1.1352 -1.108686 1.664842 
1 1 1   27   11   14 o   7.9911   1.2560   69.185   19.567   74.606   27.903   63.940   27.447   8.3150   1.7340   7.6672   1.8176 0.6477618 2.512048 
1 1 1   27   11   15 o   27.983   0.7989  798.587   44.705  814.799   63.354  782.510   63.092   28.270   1.1205   27.695   1.1390 0.5746498 1.597788 
1 1 1   27   11   16 o   6.4737   1.1385   40.580   18.612  -3.4752   26.625   82.679   26.027   4.0052   1.7512   8.9422   1.4553 -4.936973 2.276948 
1 1 1   27   11   17 o   10.756   1.0353  117.813   22.272   0.0000   0.0000  117.813   22.272  ?   ?    10.756   1.0353      ?      ? 
1 1 1   27   11   18 o   16.714   0.8439  282.974   28.211   0.0000   0.0000  282.974   28.211  ?   ?    16.714   0.8439      ?      ? 
1 1 1   27   11   19 o   14.451   0.9563  218.072   27.387  244.677   38.143  189.760   39.347   15.409   1.2377   13.493   1.4580 1.916149 1.912514 
1 1 1   27   11   20 o   6.8228   1.3930   51.914   20.070   48.189   27.705   56.028   29.113   6.5839   1.9590   7.0617   1.9809 -0.4777441 2.785985 
1 1 1   27   11   21 o   5.9512   1.2525   40.220   15.884   45.392   19.156   28.839   28.416   6.4386   1.5132   5.4638   1.9964 0.9747863 2.505075 
1 1 1   27   11   22 o   9.3540   1.0622   90.421   17.718   85.437   20.988  102.781   33.051   9.0849   1.1551   9.6232   1.7829 -0.5383291 2.124417 
1 1 1   27   11   23 o   8.9381   1.1374   97.303   17.746  114.821   21.736   62.284   30.732   10.550   1.0301   7.3260   2.0283 3.224191 2.274884 
1 1 1   27   11   24 o   7.3694   1.0025   59.295   14.222   57.228   19.529   61.628   20.752   7.2370   1.3999   7.5018   1.4354 -0.2648644 2.005012 
1 1 1   27   11   25 o   8.3130   0.8605   72.581   14.294   76.996   20.532   68.429   19.911   8.5641   1.1987   8.0619   1.2349 0.5022039 1.720992 
1 1 1   27   11   26 o   6.1381   1.1248   42.202   14.086   53.665   20.790   32.476   19.151   6.9011   1.5448   5.3751   1.6355 1.525999 2.249679 
1 1 1   27   11   27 o   10.630   0.7456  118.058   15.827  126.926   23.079  110.185   21.746   11.009   1.0482   10.251   1.0607 0.7571840 1.491244 
1 1 1   27   11   28 o   6.8919   1.0109   54.148   14.025   82.920   20.359   28.163   19.347   8.8062   1.1559   4.9777   1.6589 3.828526 2.021882 
1 1 1   27   11   29 o   3.8207   1.1208   6.2019   13.544   19.146   23.221  -0.4710   16.673   4.4952   1.7660   3.1463   1.3804 1.348914 2.241516 
1 1 1   27   11   30 o   3.5193   1.0772   3.3218   13.301   4.8492   22.871   2.5413   16.349   3.7950   1.6414   3.2437   1.3954 0.5512979 2.154383 
1 1 1   27   11   31 o   3.9132   1.1035   12.465   13.912  -5.5379   23.586   22.070   17.228   3.4214   1.5596   4.4049   1.5614 -0.9835215 2.206904 
1 1 1   27   11   32 o   3.7264   1.1234   7.9061   14.564   10.599   22.535   5.9744   19.086   3.9215   1.6609   3.5313   1.5131 0.3902214 2.246792 
1 1 1   27   11   33 o   4.0892   1.1713   16.842   14.721   14.530   23.970   18.241   18.653   4.0837   1.7204   4.0946   1.5901 -0.1086760E-01 2.342676 
1 1 1   27   12    0 f   13.655   0.6183  188.170   16.796  186.634   25.020  189.430   22.661   13.598   0.9200   13.712   0.8263 -0.1136980 1.236593 
1 1 1   27   12    1 o   21.171   0.5337  451.004   22.594  449.818   31.672  452.233   32.242   21.143   0.7490   21.198   0.7605 -0.5464554E-01 1.067390 
1 1 1   27   12    2 o   17.671   0.5508  313.876   19.451  297.714   26.946  331.459   28.106   17.196   0.7835   18.146   0.7745 -0.9497986 1.101671 
1 1 1   27   12    3 o   21.818   0.5362  479.083   23.397  477.366   32.965  480.826   33.213   21.779   0.7568   21.857   0.7598 -0.7824135E-01 1.072394 
1 1 1   27   12    4 o   16.606   0.5642  278.050   18.715  263.982   26.602  291.836   26.333   16.186   0.8218   17.026   0.7733 -0.8398972 1.128428 
1 1 1   27   12    5 o   12.634   0.6236  161.116   15.749  164.397   22.102  157.731   22.448   12.767   0.8656   12.502   0.8978 0.2655420 1.247117 
1 1 1   27   12    6 o   13.421   0.6271  181.885   16.754  159.743   23.403  205.163   23.995   12.576   0.9304   14.265   0.8410 -1.689119 1.254229 
1 1 1   27   12    7 o   18.591   0.5570  348.154   20.693  329.807   29.081  366.971   29.452   18.092   0.8037   19.090   0.7714 -0.9978065 1.113982 
1 1 1   27   12    8 o   4.0864   1.1817   6.5517   13.927   4.6230   16.351   11.651   26.586   3.5272   1.4477   4.6456   1.8682 -1.118435 2.363470 
1 1 1   27   12    9 o   22.754   0.5514  521.745   25.091  510.160   35.440  533.386   35.527   22.499   0.7876   23.009   0.7720 -0.5099487 1.102891 
1 1 1   27   12   10 o   24.568   0.5550  608.443   27.270  596.483   38.429  620.575   38.703   24.323   0.7900   24.812   0.7799 -0.4889011 1.110095 
1 1 1   27   12   11 o   11.817   0.6896  141.605   16.269  133.082   23.115  149.972   22.903   11.459   1.0086   12.175   0.9406 -0.7160330 1.379112 
1 1 1   27   12   12 o   15.244   0.8272  236.739   25.218  236.697   35.714  236.781   35.614   15.242   1.1716   15.246   1.1680 -0.3558159E-02 1.654317 
1 1 1   27   12   13 o   5.0590   1.2384   19.130   17.249   42.889   24.491  -4.2541   24.297   6.3169   1.8317   3.8011   1.6671 2.515813 2.476785 
1 1 1   27   12   14 f   6.2938   1.3471   42.411   18.408   43.294   26.293   41.562   25.781   6.3515   1.9127   6.2360   1.8976 0.1154618 2.694251 
1 1 1   27   12   15 o   10.130   1.0412  106.284   21.069  101.993   30.055  110.430   29.544   9.9187   1.5151   10.341   1.4285 -0.4224596 2.082318 
1 1 1   27   12   16 o   8.0773   1.2252   71.734   19.765   45.419   28.336   96.668   27.582   6.4880   1.9922   9.6667   1.4267 -3.178707 2.450377 
1 1 1   27   12   17 f   10.640   1.0584  115.504   22.523   0.0000   0.0000  115.504   22.523  ?   ?    10.640   1.0584      ?      ? 
1 1 1   27   12   18 o   7.0773   1.9890   55.614   29.323   0.0000   0.0000   55.614   29.323  ?   ?    7.0773   1.9890      ?      ? 
1 1 1   27   12   19 o   20.633   0.8500  440.629   34.962  472.206   48.902  407.613   50.004   21.423   1.1414   19.843   1.2600 1.579903 1.700076 
1 1 1   27   12   20 o   5.1090   1.2575   11.299   19.109 -21.9870   25.506   53.882   28.849   3.3049   1.5464   6.9132   1.9833 -3.608318 2.514903 
1 1 1   27   12   21 o   14.339   0.7986  207.031   21.183  198.633   25.303  226.706   38.730   13.946   0.9072   14.732   1.3145 -0.7855721 1.597131 
1 1 1   27   12   22 o   13.136   0.8844  190.757   21.221  212.555   26.288  149.976   35.956   14.409   0.9122   11.864   1.5154 2.545440 1.768765 
1 1 1   27   12   23 o   9.2215   1.0966   90.702   18.742   86.510   23.009   98.968   32.309   9.0738   1.2679   9.3691   1.7895 -0.2953138 2.193142 
1 1 1   27   12   24 o   17.109   0.6080  298.911   20.764  324.356   30.354  276.531   28.467   17.794   0.8529   16.424   0.8667 1.370489 1.215961 
1 1 1   27   12   25 o   4.4015   1.2085   14.452   14.613   23.953   25.080   9.5683   17.981   4.9741   1.8649   3.8289   1.5376 1.145262 2.416999 
1 1 1   27   12   26 o   3.6984   1.1125   4.3663   13.787   4.0451   23.709   4.5303   16.947   3.9323   1.6857   3.4645   1.4524 0.4677436 2.225057 
1 1 1   27   12   27 o   4.3323   1.1899   14.970   14.294   24.590   24.052   9.7173   17.772   4.8882   1.8275   3.7763   1.5243 1.111977 2.379798 
1 1 1   27   12   28 o   7.1925   1.1324   62.343   15.520   52.792   26.515   67.320   19.142   6.5007   1.9120   7.8844   1.2139 -1.383671 2.264749 
1 1 1   27   12   29 o   5.2965   1.1915   34.522   14.784   21.033   24.771   41.984   18.425   4.6293   1.8223   5.9638   1.5355 -1.334470 2.382991 
1 1 1   27   12   30 o   3.5529   0.8765  -6.0499   11.757 -53.0017   17.594   31.828   15.803   1.9192   0.9686   5.1867   1.4610 -3.267498 1.752937 
1 1 1   27   12   31 o   7.4774   1.0244   66.724   14.857   42.907   20.721   91.924   21.314   5.8311   1.6831   9.1236   1.1680 -3.292497 2.048721 
1 1 1   27   12   32 o   6.1889   1.1268   48.455   14.120   54.522   19.891   42.290   20.049   6.6438   1.5287   5.7340   1.6557 0.9097896 2.253554 
1 1 1   27   13    0 o   5.4561   1.1725   29.196   13.203   36.921   23.482   25.625   15.967   5.9426   1.8116   4.9696   1.4891 0.9729486 2.345037 
1 1 1   27   13    1 o   21.356   0.6582  461.149   26.541  458.668   45.739  462.408   32.588   21.278   1.0748   21.434   0.7602 -0.1558475 1.316484 
1 1 1   27   13    2 o   10.511   0.8518  115.793   16.629  102.310   28.575  122.697   20.448   9.9991   1.4289   11.023   0.9275 -1.023825 1.703547 
1 1 1   27   13    3 o   26.133   0.5451  687.686   28.469  656.204   40.096  719.693   40.429   25.526   0.7854   26.739   0.7560 -1.213270 1.090114 
1 1 1   27   13    4 o   7.5225   1.1123   67.933   15.505   83.159   18.870   36.281   27.207   9.0624   1.0411   5.9827   1.9659 3.079716 2.224544 
1 1 1   27   13    5 o   8.9371   1.0412   86.309   16.064   90.422   19.074   76.277   29.791   9.4528   1.0089   8.4213   1.8218 1.031573 2.082470 
1 1 1   27   13    6 o   4.0741   1.1262  -3.8378   13.705 -18.0510   16.297   30.495   25.329   2.5697   1.2129   5.5785   1.8980 -3.008761 2.252432 
1 1 1   27   13    7 o   9.5367   0.9326   87.088   16.587   77.912   19.716  109.313   30.684   8.7584   1.1255   10.315   1.4873 -1.556638 1.865213 
1 1 1   27   13    8 o   7.5066   0.9276   58.608   13.373   42.968   18.335   76.386   19.548   6.3445   1.4732   8.6688   1.1275 -2.324347 1.855170 
1 1 1   27   13    9 o   19.185   0.5619  371.273   21.543  353.729   30.404  388.960   30.528   18.726   0.8118   19.644   0.7771 -0.9175415 1.123765 
1 1 1   27   13   10 o   14.611   0.5966  215.506   17.430  211.333   24.613  219.705   24.688   14.468   0.8506   14.754   0.8367 -0.2860937 1.193130 
1 1 1   27   13   11 o   8.9615   0.8073   81.654   14.392   93.512   20.812   70.787   19.923   9.5919   1.0849   8.3311   1.1957 1.260869 1.614540 
1 1 1   27   13   12 o   12.937   0.8763  171.191   22.672  173.189   32.414  169.277   31.723   13.010   1.2457   12.865   1.2329 0.1447706 1.752697 
1 1 1   27   13   13 o   3.8631   1.1751  -0.2293   16.395  -0.4743   23.586  -0.0001   22.806   3.8847   1.6735   3.8415   1.6502 0.4313803E-01 2.350297 
1 1 1   27   13   14 o   5.2607   1.2988   24.515   17.631   39.689   25.265   10.110   24.617   6.1051   1.8823   4.4164   1.7901 1.688677 2.597546 
1 1 1   27   13   15 o   11.735   0.9535  142.047   22.306  156.859   31.847  127.783   31.253   12.351   1.2892   11.119   1.4053 1.232052 1.907097 
1 1 1   27   13   16 o   7.1601   1.2908   56.125   19.028   74.289   27.213   38.749   26.616   8.2720   1.7017   6.0481   1.9413 2.223856 2.581511 
1 1 1   27   13   17 o   11.568   0.9820  136.321   22.719   0.0000   0.0000  136.321   22.719  ?   ?    11.568   0.9820      ?      ? 
1 1 1   27   13   18 o   15.831   1.3023  259.927   41.234   0.0000   0.0000  259.927   41.234  ?   ?    15.831   1.3023      ?      ? 
1 1 1   27   13   19 o   12.230   1.0938  161.276   26.040  139.853   39.860  177.225   34.394   11.417   1.7457   13.044   1.3184 -1.627119 2.187574 
1 1 1   27   13   20 o   7.7010   1.2586   67.455   22.826   9.6727   33.493  117.568   31.192   4.8489   2.0377   10.553   1.4779 -5.704029 2.517213 
1 1 1   27   13   21 o   12.227   0.9941  157.132   24.258  149.175   33.016  166.467   35.761   11.900   1.3872   12.553   1.4243 -0.6535654 1.988252 
1 1 1   27   13   22 o   6.5518   1.3636   48.138   20.109   68.898   28.706   28.132   28.179   7.7512   1.8727   5.3524   1.9826 2.398853 2.727190 
1 1 1   27   13   23 o   8.2832   1.3040   77.591   21.043   64.771   28.260   93.543   31.525   7.4851   1.8880   9.0812   1.7993 -1.596096 2.608064 
1 1 1   27   13   24 f   8.0528   1.1037   72.795   16.556   67.318   27.780   75.812   20.618   7.6200   1.8430   8.4856   1.2149 -0.8655124 2.207396 
1 1 1   27   13   25 o   6.0279   1.2227   41.959   15.136   40.121   25.719   42.932   18.721   5.8955   1.9100   6.1602   1.5271 -0.2647352 2.445432 
1 1 1   27   13   26 o   3.1075   0.9486  -6.2057   12.170 -28.4449   18.432   10.980   16.204   2.4542   1.1920   3.7609   1.4760 -1.306645 1.897203 
1 1 1   27   13   27 o   3.4718   1.0442   3.9500   12.660   6.3875   18.646   1.8654   17.243   3.6320   1.5231   3.3116   1.4288 0.3204219 2.088343 
1 1 1   27   13   28 o   6.1145   1.1098   44.417   13.599   42.188   20.641   46.127   18.078   5.9227   1.6703   6.3062   1.4619 -0.3834243 2.219645 
1 1 1   27   13   29 o   3.1682   0.9699  -1.1007   11.928 -13.1012   17.375   9.5976   16.405   2.7199   1.2739   3.6166   1.4629 -0.8967254 1.939801 
1 1 1   27   13   30 o   4.3572   1.1054   19.843   12.753   31.340   18.699   9.8454   17.438   5.0628   1.6274   3.6517   1.4965 1.411126 2.210858 
1 1 1   27   13   31 o   3.3398   0.9930  -0.3724   12.607 -19.3237   17.885   18.342   17.773   2.5509   1.2226   4.1287   1.5650 -1.577717 1.985973 
1 1 1   27   13   32 o   6.0251   1.1047   46.464   13.785   34.465   19.706   57.964   19.291   5.1491   1.6722   6.9010   1.4441 -1.751927 2.209401 
1 1 1   27   14    0 o   8.1016   1.1787   68.252   18.800   52.897   25.437   86.736   27.908   7.0116   1.8036   9.1916   1.5181 -2.180037 2.357494 
1 1 1   27   14    1 o   10.874   0.9920  122.731   21.035   91.869   29.690  153.832   29.805   9.4503   1.5709   12.298   1.2117 -2.848149 1.983911 
1 1 1   27   14    2 o   13.599   0.8750  187.083   23.627  158.105   32.189  220.934   34.791   12.453   1.2924   14.744   1.1798 -2.291382 1.749920 
1 1 1   27   14    3 f   11.527   0.9817  135.920   21.928   95.184   29.868  183.549   32.296   9.6200   1.5524   13.434   1.2021 -3.813637 1.963417 
1 1 1   27   14    4 o   16.741   0.7089  288.838   22.107  268.866   38.390  298.747   27.041   16.261   1.1805   17.220   0.7852 -0.9595051 1.417723 
1 1 1   27   14    5 o   6.9830   1.1366   53.051   14.959   48.244   25.703   55.513   18.395   6.6980   1.8551   7.2679   1.3138 -0.5698547 2.273217 
1 1 1   27   14    6 o   15.058   0.7145  224.851   20.248  244.126   35.837  215.812   24.541   15.491   1.1567   14.624   0.8391 0.8669796 1.428975 
1 1 1   27   14    7 o   16.551   0.5880  276.309   19.447  279.579   28.185  273.338   26.866   16.642   0.8468   16.461   0.8161 0.1812935 1.176033 
1 1 1   27   14    8 o   20.658   0.5643  430.811   23.285  419.846   33.512  441.046   32.377   20.399   0.8214   20.918   0.7739 -0.5191078 1.128570 
1 1 1   27   14    9 o   11.633   0.6978  138.407   16.076  122.290   23.431  152.741   22.098   10.974   1.0676   12.292   0.8989 -1.317723 1.395606 
1 1 1   27   14   10 o   10.955   0.7167  122.212   15.617  136.655   22.075  107.743   22.095   11.615   0.9503   10.295   1.0731 1.319769 1.433424 
1 1 1   27   14   11 o   13.859   0.7514  187.672   20.066  224.141   34.294  168.687   24.743   14.820   1.1570   12.898   0.9592 1.922912 1.502893 
1 1 1   27   14   12 o   12.475   0.8917  159.461   22.245  163.124   31.776  155.941   31.153   12.616   1.2593   12.334   1.2628 0.2817163 1.783445 
1 1 1   27   14   13 o   14.517   1.1828  215.513   34.340   0.0000   0.0000  215.513   34.340  ?   ?    14.517   1.1828      ?      ? 
1 1 1   27   14   14 o   7.3857   1.7927   59.691   26.213   0.0000   0.0000   59.691   26.213  ?   ?    7.3857   1.7927      ?      ? 
1 1 1   27   14   15 o   16.663   0.8210  284.327   27.350  294.846   39.019  274.169   38.346   16.969   1.1497   16.356   1.1722 0.6133709 1.641919 
1 1 1   27   14   16 o   5.8811   1.3763   36.267   18.822   34.113   28.207   37.996   25.272   5.7984   2.0020   5.9638   1.8893 -0.1654315 2.752692 
1 1 1   27   14   17 o   9.0213   1.1439   83.717   20.639   0.0000   0.0000   83.717   20.639  ?   ?    9.0213   1.1439      ?      ? 
1 1 1   27   14   18 o   6.7015   1.9820   50.328   28.423   0.0000   0.0000   50.328   28.423  ?   ?    6.7015   1.9820      ?      ? 
1 1 1   27   14   19 o   7.0553   1.9471   56.386   28.373   0.0000   0.0000   56.386   28.373  ?   ?    7.0553   1.9471      ?      ? 
1 1 1   27   14   20 o   7.2362   1.9385   59.768   28.620   0.0000   0.0000   59.768   28.620  ?   ?    7.2362   1.9385      ?      ? 
1 1 1   27   14   21 o   5.8660   1.3752   35.860   19.371   21.820   26.139   52.966   28.851   4.9567   1.8933   6.7753   1.9949 -1.818594 2.750327 
1 1 1   27   14   22 o   4.1081   1.0188   2.9395   14.979   35.509   18.670 -55.9010   25.094   5.6424   1.5876   2.5738   1.2772 3.068573 2.037553 
1 1 1   27   14   23 o   12.585   0.8252  161.360   20.103  148.642   25.044  184.399   33.708   11.964   1.0467   13.207   1.2762 -1.242905 1.650475 
1 1 1   27   14   24 f   6.1875   1.0672   40.441   13.818   68.175   21.405   20.626   18.093   7.8644   1.4128   4.5106   1.6000 3.353837 2.134488 
1 1 1   27   14   25 o   6.3404   1.0710   45.361   13.391   51.479   19.779   40.183   18.196   6.7420   1.5050   5.9388   1.5243 0.8031383 2.142058 
1 1 1   27   14   26 o   5.4258   1.1129   34.521   13.393   21.928   19.767   45.209   18.210   4.5771   1.6662   6.2744   1.4758 -1.697371 2.225827 
1 1 1   27   14   27 o   7.9150   0.9149   68.523   14.077   80.622   21.127   58.862   18.878   8.6158   1.2261   7.2141   1.3583 1.401737 1.829795 
1 1 1   27   14   28 o   4.6183   1.1085   23.091   13.114   9.8421   18.947   35.276   18.171   3.7925   1.5577   5.4442   1.5775 -1.651647 2.216981 
1 1 1   27   14   29 o   5.9524   1.1066   42.987   13.348   42.600   18.981   43.365   18.774   5.9190   1.5755   5.9857   1.5544 -0.6669235E-01 2.213240 
1 1 1   27   14   30 o   7.5490   0.9576   65.795   14.130   64.213   20.405   67.252   19.585   7.3649   1.4369   7.7331   1.2663 -0.3681679 1.915239 
1 1 1   27   14   31 o   3.7036   1.0644   10.964   12.610   18.327   18.023   3.9022   17.650   4.0949   1.5703   3.3123   1.4373 0.7826169 2.128738 
1 1 1   27   15    0 o   9.0002   0.7991   83.051   14.115   77.617   21.766   86.995   18.541   8.7288   1.2468   9.2716   0.9999 -0.5427122 1.598213 
1 1 1   27   15    1 o   4.9769   1.0946   23.757   12.268   35.473   18.908   15.238   16.123   5.7756   1.5877   4.1783   1.5073 1.597291 2.189184 
1 1 1   27   15    2 f   4.3401   0.9233   13.219   11.138   37.505   15.700 -11.3838   15.802   5.9429   1.3515   2.7373   1.2585 3.205686 1.846691 
1 1 1   27   15    3 o   27.311   0.5465  751.571   29.842  726.571   41.996  777.069   42.412   26.850   0.7821   27.772   0.7636 -0.9224472 1.092997 
1 1 1   27   15    4 o   16.899   0.5677  288.757   19.127  265.525   27.247  311.328   26.856   16.220   0.8399   17.577   0.7639 -1.357254 1.135350 
1 1 1   27   15    5 o   9.3703   0.8882   85.195   15.932  105.147   27.781   75.417   19.447   10.129   1.3714   8.6119   1.1291 1.516833 1.776379 
1 1 1   27   15    6 o   5.0284   1.2064   24.660   14.002   22.540   24.351   25.708   17.114   5.0642   1.8485   4.9925   1.5508 0.7170630E-01 2.412849 
1 1 1   27   15    7 o   19.408   0.6831  378.589   25.110  390.341   43.374  372.665   30.796   19.595   1.1068   19.221   0.8011 0.3738937 1.366263 
1 1 1   27   15    8 o   11.841   0.8981  154.040   18.947  117.565   33.332  171.451   23.029   10.660   1.5635   13.022   0.8842 -2.362398 1.796191 
1 1 1   27   15    9 o   14.506   0.7450  212.766   20.329  217.381   35.505  210.515   24.796   14.582   1.2174   14.429   0.8592 0.1529942 1.490075 
1 1 1   27   15   10 o   12.147   0.8763  145.624   19.422  164.628   36.668  138.214   22.897   12.625   1.4522   11.669   0.9811 0.9558992 1.752524 
1 1 1   27   15   11 o   9.7419   1.0618   96.604   20.688   0.0000   0.0000   96.604   20.688  ?   ?    9.7419   1.0618      ?      ? 
1 1 1   27   15   12 o   4.3568   1.7360   11.502   22.736   0.0000   0.0000   11.502   22.736  ?   ?    4.3568   1.7360      ?      ? 
1 1 1   27   15   13 f   9.9063   1.0165  101.883   20.091   97.110   28.952  106.316   27.903   9.6674   1.4974   10.145   1.3752 -0.4777908 2.033059 
1 1 1   27   15   14 o   12.836   0.8957  170.075   22.924  157.444   32.748  182.211   32.101   12.350   1.3258   13.323   1.2047 -0.9722357 1.791419 
1 1 1   27   15   15 o   13.331   0.8996  183.620   23.954  192.374   33.673  174.651   34.084   13.666   1.2320   12.996   1.3113 0.6698780 1.799215 
1 1 1   27   15   16 o   9.3255   1.5316   91.494   28.565   0.0000   0.0000   91.494   28.565  ?   ?    9.3255   1.5316      ?      ? 
1 1 1   27   15   17 o   12.350   0.9588  155.883   23.683   0.0000   0.0000  155.883   23.683  ?   ?    12.350   0.9588      ?      ? 
1 1 1   27   15   18 o   7.6452   1.8732   65.925   28.417   0.0000   0.0000   65.925   28.417  ?   ?    7.6452   1.8732      ?      ? 
1 1 1   27   15   19 o   5.8750   1.2475   22.526   20.861   78.089   30.790 -24.6197   28.362   8.2966   1.8969   3.4534   1.6206 4.843232 2.494915 
1 1 1   27   15   20 o   6.1855   1.2377   36.809   21.645 -23.7737   33.006   82.524   28.672   3.7931   1.7697   8.5780   1.7309 -4.784893 2.475449 
1 1 1   27   15   21 o   12.516   0.8787  173.325   20.095  191.432   24.824  138.907   34.226   13.655   0.9090   11.378   1.5041 2.277368 1.757428 
1 1 1   27   15   22 o   5.2289   1.2779   28.764   15.878   27.637   20.023   30.672   26.065   5.0657   1.6875   5.3921   1.9196 -0.3263755 2.555869 
1 1 1   27   15   23 o   6.2537   1.2415   46.456   16.176   52.008   20.136   36.353   27.163   6.8054   1.5181   5.7020   1.9648 1.103377 2.482933 
1 1 1   27   15   24 o   10.065   0.7614  106.691   15.217  101.955   22.578  110.634   20.598   9.8273   1.1487   10.303   0.9996 -0.4759226 1.522761 
1 1 1   27   15   25 o   5.9178   1.1153   40.453   13.415   43.947   19.831   37.505   18.215   6.1424   1.5988   5.6932   1.5555 0.4491210 2.230635 
1 1 1   27   15   26 o   4.3416   1.0894   16.914   12.800   33.154   18.976   3.3558   17.339   5.3031   1.6307   3.3802   1.4451 1.922905 2.178830 
1 1 1   27   15   27 o   5.1754   0.9564   25.027   12.922   61.162   19.049  -5.7781   17.588   7.3499   1.3455   3.0009   1.3597 4.348988 1.912854 
1 1 1   27   15   28 o   4.5156   1.1192   22.813   12.866   14.888   18.731   29.894   17.704   4.0262   1.5847   5.0049   1.5808 -0.9787111 2.238377 
1 1 1   27   15   29 o   3.3496   0.9977   3.7542   12.046  -8.1009   17.871   13.624   16.306   2.8964   1.3341   3.8027   1.4839 -0.9063163 1.995488 
1 1 1   27   15   30 o   4.5270   1.1100   24.685   12.468   19.302   18.285   29.362   17.045   4.1824   1.5869   4.8715   1.5525 -0.6890879 2.220016 
1 1 1   27   16    0 o   14.252   0.6082  203.702   17.274  222.256   25.788  188.604   23.263   14.835   0.8692   13.669   0.8510 1.166382 1.216390 
1 1 1   27   16    1 o   9.7782   0.7535   97.608   14.616   91.741   21.690  102.487   19.782   9.4968   1.1420   10.060   0.9832 -0.5628538 1.506920 
1 1 1   27   16    2 o   12.260   0.6137  151.859   15.043  156.046   21.243  147.647   21.306   12.432   0.8544   12.089   0.8812 0.3428774 1.227421 
1 1 1   27   16    3 o   6.5212   0.9418   46.389   12.149   67.377   16.962   24.282   17.409   8.1499   1.0406   4.8925   1.5700 3.257451 1.883543 
1 1 1   27   16    4 o   7.5459   0.9435   64.551   13.465  107.288   19.072   22.082   19.012   10.299   0.9259   4.7929   1.6443 5.505942 1.887033 
1 1 1   27   16    5 o   20.564   0.5549  426.555   22.810  423.743   32.746  429.205   31.792   20.495   0.7989   20.633   0.7704 -0.1379547 1.109826 
1 1 1   27   16    6 o   9.2791   0.8326   88.748   15.201   81.736   23.122   94.085   20.175   8.9340   1.2940   9.6241   1.0481 -0.6901112 1.665258 
1 1 1   27   16    7 o   19.439   0.5802  380.933   22.524  395.640   32.955  368.039   30.856   19.788   0.8327   19.091   0.8082 0.6969681 1.160403 
1 1 1   27   16    8 o   17.417   0.7375  304.574   23.674  318.620   43.195  298.544   28.303   17.646   1.2239   17.188   0.8233 0.4577332 1.475088 
1 1 1   27   16    9 o   28.439   0.6940  827.459   37.185  801.381   63.857  840.839   45.740   28.023   1.1394   28.855   0.7926 -0.8314190 1.387931 
1 1 1   27   16   10 o   9.8131   1.0062  107.154   17.382   83.451   29.711  119.489   21.433   8.7810   1.7532   10.845   0.9881 -2.064314 2.012482 
1 1 1   27   16   11 o   6.6615   1.4316   47.552   18.505   0.0000   0.0000   47.552   18.505  ?   ?    6.6615   1.4316      ?      ? 
1 1 1   27   16   12 o   3.7827   1.6130   1.3713   21.503   0.0000   0.0000   1.3713   21.503  ?   ?    3.7827   1.6130      ?      ? 
1 1 1   27   16   13 o   10.184   1.3797  107.418   28.101   0.0000   0.0000  107.418   28.101  ?   ?    10.184   1.3797      ?      ? 
1 1 1   27   16   14 o   5.8075   1.8503   35.974   24.214   0.0000   0.0000   35.974   24.214  ?   ?    5.8075   1.8503      ?      ? 
1 1 1   27   16   15 o   7.2741   1.7861   58.813   25.795   0.0000   0.0000   58.813   25.795  ?   ?    7.2741   1.7861      ?      ? 
1 1 1   27   16   16 o   9.0611   1.1358   84.677   20.583   0.0000   0.0000   84.677   20.583  ?   ?    9.0611   1.1358      ?      ? 
1 1 1   27   16   17 o   8.9156   1.1615   82.237   20.710   0.0000   0.0000   82.237   20.710  ?   ?    8.9156   1.1615      ?      ? 
1 1 1   27   16   18 o   5.3969   1.3346   15.825   20.355   60.020   32.288 -13.3250   26.222   7.2069   2.1070   3.5870   1.6387 3.619864 2.669288 
1 1 1   27   16   19 o   4.3957   1.2448  -4.0396   19.486   35.964   28.855 -37.5786   26.421   5.7897   2.0234   3.0017   1.4506 2.787951 2.489633 
1 1 1   27   16   20 o   15.615   0.7506  247.524   22.537  234.603   27.939  271.590   38.129   15.109   0.9246   16.120   1.1827 -1.010214 1.501187 
1 1 1   27   16   21 o   6.4253   1.2507   48.740   16.363   53.512   19.983   39.030   28.507   6.9423   1.4842   5.9082   2.0135 1.034058 2.501427 
1 1 1   27   16   22 o   4.3318   1.2254   13.976   15.808   16.851   19.663   8.7218   26.583   4.3419   1.6460   4.3216   1.8157 0.2028227E-01 2.450766 
1 1 1   27   16   23 o   7.3969   1.2145   61.720   16.869   58.106   20.651   68.966   29.245   7.1923   1.4848   7.6015   1.9224 -0.4091325 2.429038 
1 1 1   27   16   24 o   4.2298   1.1122   17.252   12.548   18.717   18.294   15.951   17.244   4.3412   1.5995   4.1184   1.5459 0.2227468 2.224422 
1 1 1   27   16   25 o   4.1562   1.0420   15.163   12.461  -3.8150   18.572   30.701   16.805   3.1723   1.4206   5.1401   1.5249 -1.967791 2.084060 
1 1 1   27   16   26 o   3.9289   1.0771   13.889   12.100   11.309   18.339   15.878   16.103   3.8459   1.5499   4.0119   1.4962 -0.1660020 2.154251 
1 1 1   27   16   27 o   6.2523   1.0425   45.744   12.835   52.439   18.863   39.970   17.516   6.6998   1.4498   5.8047   1.4985 0.8951588 2.085052 
1 1 1   27   16   28 o   5.3787   1.0802   34.617   12.952   50.265   18.603   19.895   18.044   6.4901   1.4676   4.2673   1.5853 2.222814 2.160356 
1 1 1   27   16   29 o   8.1880   0.9051   75.981   13.911  105.802   20.712   51.475   18.776   9.8511   1.0513   6.5248   1.4736 3.326289 1.810182 
1 1 1   27   16   30 o   5.7217   1.0814   41.493   13.645   60.343   19.302   22.667   19.290   7.0712   1.4143   4.3722   1.6362 2.699014 2.162738 
1 1 1   27   17    0 o   20.063   0.5626  404.430   22.484  422.266   33.624  390.003   30.240   20.456   0.8218   19.670   0.7687 0.7859039 1.125293 
1 1 1   27   17    1 o   2.5129   0.8570 -28.0924   11.902 -14.5297   19.878 -35.6716   14.860   3.0508   1.4059   1.9749   0.9805 1.075907 1.714069 
1 1 1   27   17    2 o   18.924   0.5593  362.934   21.064  329.000   30.243  394.904   29.355   18.050   0.8377   19.797   0.7414 -1.746174 1.118699 
1 1 1   27   17    3 o   19.844   0.5481  397.866   21.714  377.996   31.061  416.858   30.367   19.353   0.8025   20.336   0.7466 -0.9830284 1.096112 
1 1 1   27   17    4 o   21.945   0.6692  490.208   27.684  481.282   47.670  494.750   34.005   21.744   1.0962   22.146   0.7678 -0.4017658 1.338305 
1 1 1   27   17    5 o   18.372   0.6812  342.895   23.526  340.665   40.865  344.001   28.773   18.283   1.1176   18.461   0.7793 -0.1787548 1.362441 
1 1 1   27   17    6 o   16.334   0.7580  274.908   22.335  263.634   41.334  279.557   26.543   16.030   1.2893   16.638   0.7977 -0.6073036 1.516082 
1 1 1   27   17    7 o   12.229   0.8332  137.806   18.960  196.407   35.745  114.864   22.366   13.833   1.2920   10.625   1.0525 3.208204 1.666488 
1 1 1   27   17    8 o   22.069   0.6978  488.988   28.641  510.625   51.382  479.235   34.497   22.358   1.1491   21.781   0.7919 0.5774994 1.395540 
1 1 1   27   17    9 o   7.0701   1.1371   54.606   15.130   51.273   25.857   56.341   18.659   6.8464   1.8462   7.2937   1.3280 -0.4473929 2.274186 
1 1 1   27   17   10 o   7.0655   1.1531   50.493   15.479   69.888   26.434   40.373   19.095   8.0215   1.7005   6.1095   1.5579 1.911911 2.306268 
1 1 1   27   17   11 o   8.5947   1.0459   82.948   16.125   64.052   27.233   93.149   20.010   7.6341   1.8110   9.5554   1.0470 -1.921331 2.091888 
1 1 1   27   17   12 o   12.643   0.8863  163.987   22.357  179.156   32.929  151.014   30.452   13.185   1.2488   12.102   1.2581 1.082433 1.772636 
1 1 1   27   17   13 o   7.2836   1.3012   59.147   18.975   55.624   27.474   62.359   26.237   7.0609   1.9026   7.5063   1.7755 -0.4453630 2.602354 
1 1 1   27   17   14 o   5.1060   1.2906   25.026   16.721   29.364   24.170   21.043   23.157   5.3687   1.8532   4.8433   1.7966 0.5253606 2.581147 
1 1 1   27   17   15 o   9.1262   1.1780   93.798   20.420   49.677   28.572  139.866   29.196   6.6511   1.9918   11.601   1.2583 -4.950236 2.355951 
1 1 1   27   17   16 o   12.182   0.9417  151.821   22.944   0.0000   0.0000  151.821   22.944  ?   ?    12.182   0.9417      ?      ? 
1 1 1   27   17   17 o   6.8281   1.4894   51.216   19.767   0.0000   0.0000   51.216   19.767  ?   ?    6.8281   1.4894      ?      ? 
1 1 1   27   17   18 o   8.2143   1.3733   78.493   21.959   73.597   34.583   81.801   28.424   7.8912   2.1381   8.5374   1.7240 -0.6462126 2.746559 
1 1 1   27   17   19 o   4.6225   1.3392   8.4804   20.242   28.025   30.915  -6.1864   26.781   5.4209   2.0619   3.8241   1.7096 1.596848 2.678451 
1 1 1   27   17   20 o   6.5876   1.3468   52.066   20.657   21.772   32.377   72.865   26.827   5.1691   2.0677   8.0061   1.7262 -2.836938 2.693512 
1 1 1   27   17   21 o   6.9087   1.4124   53.463   20.915   78.745   32.907   36.327   27.091   8.1169   2.0318   5.7005   1.9624 2.416329 2.824704 
1 1 1   27   17   22 o   5.8664   1.3949   40.321   19.831   27.905   31.452   48.515   25.550   5.3282   2.0660   6.4047   1.8749 -1.076434 2.789851 
1 1 1   27   17   23 o   9.3175   1.0682   89.964   17.284  114.401   34.330   81.666   20.004   9.8651   1.8065   8.7699   1.1405 1.095142 2.136415 
1 1 1   27   17   24 o   5.3181   1.2986   31.701   15.259   35.633   30.961   30.439   17.537   5.5203   2.0716   5.1158   1.5667 0.4045405 2.597276 
1 1 1   27   17   25 o   4.0341   1.1785   11.742   14.603   5.8269   27.684   14.022   17.189   4.1242   1.7948   3.9439   1.5278 0.1802435 2.357036 
1 1 1   27   17   26 o   4.2401   1.1034   18.872   12.430   14.639   18.376   22.441   16.876   4.0111   1.5725   4.4690   1.5482 -0.4578381 2.206761 
1 1 1   27   17   27 o   5.2361   1.1237   33.414   12.763   35.113   18.876   31.983   17.322   5.3384   1.6235   5.1337   1.5539 0.2046685 2.247315 
1 1 1   27   17   28 o   3.5294   1.0482   7.2518   12.616   2.8903   17.743   11.711   17.940   3.3055   1.4377   3.7533   1.5257 -0.4477470 2.096353 
1 1 1   27   17   29 f   8.1410   0.9601   78.565   14.878   59.151   20.889   98.553   21.196   6.8818   1.5544   9.4003   1.1274 -2.518451 1.920220 
1 1 1   27   18    0 o   21.812   0.6855  472.148   27.370  508.487   50.901  457.368   32.462   22.332   1.1397   21.293   0.7623 1.038790 1.371092 
1 1 1   27   18    1 o   17.062   0.7443  287.220   22.537  315.488   44.288  277.342   26.181   17.549   1.2618   16.575   0.7898 0.9746437 1.488599 
1 1 1   27   18    2 o   16.759   0.6862  288.331   21.612  274.828   37.140  295.245   26.574   16.416   1.1312   17.103   0.7769 -0.6869488 1.372313 
1 1 1   27   18    3 o   5.9586   1.1634   37.814   13.746   38.022   24.102   37.713   16.734   5.9845   1.8373   5.9328   1.4276 0.5170870E-01 2.326786 
1 1 1   27   18    4 o   7.7183   1.0274   63.844   14.835   58.307   24.492   67.053   18.644   7.3324   1.7027   8.1043   1.1503 -0.7718644 2.054853 
1 1 1   27   18    5 o   6.2728   1.0090   39.171   13.139   65.072   20.255   20.352   17.265   7.9637   1.2717   4.5820   1.5669 3.381719 2.018047 
1 1 1   27   18    6 o   4.7764   1.1554   19.960   13.221   32.131   21.457   12.511   16.787   5.5360   1.7392   4.0167   1.5214 1.519283 2.310719 
1 1 1   27   18    7 o   11.013   0.7182  122.759   15.739  129.926   23.721  117.123   21.036   11.292   1.0503   10.734   0.9799 0.5578871 1.436412 
1 1 1   27   18    8 o   18.840   0.5806  359.686   21.788  353.585   32.139  364.875   29.639   18.682   0.8602   18.999   0.7800 -0.3177986 1.161170 
1 1 1   27   18    9 o   16.627   0.5970  280.415   19.803  274.915   28.896  285.285   27.193   16.464   0.8775   16.789   0.8098 -0.3250370 1.194099 
1 1 1   27   18   10 o   12.382   0.7917  161.630   18.500  141.768   30.712  172.940   23.176   11.713   1.3111   13.051   0.8879 -1.338433 1.583422 
1 1 1   27   18   11 o   8.5326   1.1794   81.416   19.452   52.308   28.141  108.049   26.918   6.8566   1.9561   10.209   1.3184 -3.351948 2.358895 
1 1 1   27   18   12 o   7.9555   1.2090   70.188   19.075   51.528   27.621   87.201   26.374   6.7886   1.9384   9.1224   1.4456 -2.333732 2.418058 
1 1 1   27   18   13 o   11.078   0.9488  128.213   20.970  138.693   29.738  117.848   29.574   11.547   1.2876   10.609   1.3938 0.9381294 1.897547 
1 1 1   27   18   14 o   16.202   0.8173  273.626   26.230  237.775   37.775  307.007   36.451   15.124   1.2489   17.279   1.0547 -2.155848 1.634684 
1 1 1   27   18   15 o   9.2019   1.0892   90.804   19.402  109.324   28.403   74.601   26.566   10.194   1.3931   8.2097   1.6747 1.984382 2.178376 
1 1 1   27   18   16 o   16.169   0.8460  266.941   27.357   0.0000   0.0000  266.941   27.357  ?   ?    16.169   0.8460      ?      ? 
1 1 1   27   18   17 o   10.415   1.0059  111.930   20.952   0.0000   0.0000  111.930   20.952  ?   ?    10.415   1.0059      ?      ? 
1 1 1   27   18   18 o   5.9077   1.3064   26.552   20.689   76.074   31.879  -9.4820   27.193   8.0682   1.9884   3.7473   1.6949 4.320956 2.612736 
1 1 1   27   18   19 o   5.6896   1.3094   32.646   20.447  -5.4038   31.300   60.973   27.006   4.1331   1.8480   7.2461   1.8554 -3.113020 2.618720 
1 1 1   27   18   20 o   13.685   0.8223  203.155   21.139  218.504   26.469  176.125   35.126   14.552   0.9094   12.817   1.3703 1.735519 1.644619 
1 1 1   27   18   21 o   7.4877   1.0930   57.866   16.251   31.353   20.611  101.434   26.421   5.2762   1.7099   9.6991   1.3620 -4.422946 2.186062 
1 1 1   27   18   22 o   6.9904   1.2077   54.639   16.081   47.472   19.739   68.782   27.730   6.4140   1.5549   7.5667   1.8482 -1.152757 2.415329 
1 1 1   27   18   23 o   4.3061   1.2356   12.571   14.737   25.025   29.375   8.3814   17.037   4.9923   1.9783   3.6199   1.4808 1.372471 2.471132 
1 1 1   27   18   24 o   4.0837   1.2045   4.4244   14.337   29.437   29.526  -3.2917   16.399   5.1697   2.0025   2.9976   1.3392 2.172131 2.409017 
1 1 1   27   18   25 o   14.643   0.8275  230.856   22.258  238.762   40.376  227.405   26.678   14.587   1.3840   14.699   0.9075 -0.1122713 1.655007 
1 1 1   27   18   26 o   11.107   1.0489  148.051   19.788  130.383   36.304  155.519   23.601   10.157   1.8556   12.058   0.9787 -1.900998 2.097870 
1 1 1   27   18   27 o   5.1918   1.3758   33.081   18.993   43.758   30.225   26.113   24.416   5.6526   2.0599   4.7310   1.8242 0.9215803 2.751565 
1 1 1   27   18   28 o   6.2702   1.3104   48.792   20.216   93.197   30.930   15.678   26.710   8.3040   1.9031   4.2365   1.8019 4.067550 2.620809 
1 1 1   27   19    0 o   22.830   0.6975  519.957   29.902  556.458   52.982  502.895   36.223   23.351   1.1345   22.308   0.8119 1.042490 1.395048 
1 1 1   27   19    1 o   19.540   0.5866  385.785   22.903  391.769   33.213  380.359   31.625   19.680   0.8438   19.399   0.8151 0.2813473 1.173214 
1 1 1   27   19    2 o   22.473   0.5385  509.837   24.196  510.027   34.705  509.658   33.752   22.474   0.7721   22.472   0.7510 0.2239227E-02 1.077088 
1 1 1   27   19    3 f   4.2108   0.9734   11.739   11.989 -14.9283   17.862   33.603   16.174   2.8256   1.3128   5.5961   1.4375 -2.770478 1.946730 
1 1 1   27   19    4 o   16.311   0.5736  268.144   18.674  292.406   27.248  246.659   25.642   17.006   0.8011   15.615   0.8211 1.391178 1.147154 
1 1 1   27   19    5 o   12.474   0.6655  157.849   16.515  159.693   24.717  156.361   22.198   12.530   0.9863   12.417   0.8938 0.1126652 1.331083 
1 1 1   27   19    6 o   17.666   0.5904  316.940   20.771  304.598   30.460  327.668   28.399   17.332   0.8787   18.000   0.7888 -0.6684818 1.180853 
1 1 1   27   19    7 o   5.2453   1.1575   29.321   13.791   19.624   21.652   35.941   17.889   4.7236   1.7401   5.7670   1.5269 -1.043407 2.315053 
1 1 1   27   19    8 o   5.4102   0.9822   30.916   13.385  -2.4261   20.875   54.192   17.442   3.5616   1.5541   7.2588   1.2014 -3.697215 1.964319 
1 1 1   27   19    9 o   18.111   0.6863  334.550   23.490  334.768   40.428  334.439   28.861   18.057   1.1195   18.166   0.7944 -0.1088810 1.372671 
1 1 1   27   19   10 o   21.309   0.6735  460.398   27.230  473.303   46.798  453.793   33.482   21.466   1.0900   21.152   0.7915 0.3145294 1.347082 
1 1 1   27   19   11 o   10.575   0.9606  116.126   20.257  125.920   30.083  108.001   27.399   10.977   1.3703   10.173   1.3467 0.8034582 1.921256 
1 1 1   27   19   12 o   18.296   0.7833  343.747   28.601  375.846   41.817  315.530   39.207   19.102   1.0946   17.490   1.1209 1.612118 1.566658 
1 1 1   27   19   13 o   14.024   0.8633  203.876   24.034  239.030   34.933  172.283   33.117   15.200   1.1491   12.849   1.2887 2.350801 1.726617 
1 1 1   27   19   14 o   5.5503   1.2529   31.152   17.031   51.085   24.284   11.858   23.892   6.7313   1.7775   4.3694   1.7661 2.361859 2.505735 
1 1 1   27   19   15 o   6.5533   1.3224   48.521   18.406   59.748   26.724   38.389   25.388   7.2291   1.8428   5.8774   1.8970 1.351770 2.644702 
1 1 1   27   19   16 o   9.5066   1.0238   93.413   19.465   0.0000   0.0000   93.413   19.465  ?   ?    9.5066   1.0238      ?      ? 
1 1 1   27   19   17 o   3.1000   1.4663 -23.7938   24.051   0.0000   0.0000 -23.7938   24.051  ?   ?    3.1000   1.4663      ?      ? 
1 1 1   27   19   18 o   6.9231   1.2631   46.675   20.423  102.839   32.221   8.9580   26.404   9.5146   1.7580   4.3317   1.8142 5.182922 2.526260 
1 1 1   27   19   19 o   3.4365   1.1290 -17.0524   18.321 -13.0344   28.602 -19.8482   23.858   3.7084   1.7006   3.1646   1.4855 0.5438483 2.258062 
1 1 1   27   19   20 o   4.4158   1.2020   12.029   14.791   1.5809   18.139   32.762   25.551   3.4100   1.4684   5.4216   1.9035 -2.011590 2.404033 
1 1 1   27   19   21 o   5.7295   1.1944   40.407   15.470   50.733   19.357   22.153   25.736   6.6591   1.4906   4.8000   1.8667 1.859105 2.388802 
1 1 1   27   19   22 o   6.9018   1.2317   57.553   16.607   57.652   20.823   57.379   27.527   7.0442   1.5224   6.7593   1.9368 0.2848573 2.463498 
1 1 1   27   19   23 o   6.2498   1.0717   46.465   13.654   60.965   19.141   31.440   19.484   7.3380   1.3541   5.1615   1.6614 2.176510 2.143327 
1 1 1   27   19   24 o   10.349   0.9033  115.581   17.685  109.970   21.584  127.042   30.846   10.125   1.0659   10.574   1.4586 -0.4489737 1.806603 
1 1 1   27   19   25 o   6.7496   1.2421   55.824   16.383   50.586   20.364   65.435   27.585   6.4336   1.5914   7.0656   1.9075 -0.6319637 2.484227 
1 1 1   27   19   26 o   4.8517   1.2393   26.584   14.758   20.704   18.091   38.282   25.517   4.2988   1.5893   5.4046   1.9019 -1.105813 2.478556 
1 1 1   27   19   27 o   4.1942   1.1101   18.635   14.112   31.219   17.826  -2.4924   23.098   4.9729   1.5880   3.4155   1.5517 1.557328 2.220224 
1 1 1   27   20    0 o   10.256   0.8849  110.064   17.795  125.624   24.201   91.747   26.257   11.093   1.0908   9.4197   1.3938 1.673624 1.769857 
1 1 1   27   20    1 o   4.7665   1.2255   20.197   15.199   24.441   21.622   16.053   21.368   5.0246   1.7518   4.5085   1.7143 0.5161719 2.451056 
1 1 1   27   20    2 f   13.618   0.7030  184.998   18.674  172.812   23.593  205.436   30.555   13.050   0.9039   14.185   1.0770 -1.135421 1.406051 
1 1 1   27   20    3 o   21.138   0.5692  452.222   24.052  455.079   33.546  449.199   34.504   21.211   0.7908   21.065   0.8190 0.1461544 1.138455 
1 1 1   27   20    4 f   5.2769   1.1493   28.900   13.498   21.983   18.583   36.626   19.640   4.7353   1.6255   5.8186   1.6252 -1.083305 2.298584 
1 1 1   27   20    5 o   6.7896   1.0899   50.070   14.495   56.270   20.547   43.927   20.453   7.2306   1.4709   6.3486   1.6088 0.8819623 2.179849 
1 1 1   27   20    6 o   15.579   0.6294  246.678   19.610  252.115   27.929  241.393   27.539   15.750   0.8867   15.409   0.8936 0.3404932 1.258850 
1 1 1   27   20    7 o   5.5234   1.0443   35.192   13.235   8.7363   21.524   51.277   16.783   4.1026   1.6698   6.9443   1.2545 -2.841734 2.088543 
1 1 1   27   20    8 o   9.9875   0.9442   98.334   17.213  117.923   32.820   90.901   20.217   10.566   1.5530   9.4085   1.0744 1.157921 1.888456 
1 1 1   27   20    9 o   13.269   0.7335  171.742   18.770  215.099   32.158  149.340   23.115   14.451   1.1126   12.087   0.9562 2.363844 1.467050 
1 1 1   27   20   10 o   7.3235   1.0944   55.247   14.856   71.137   26.002   47.546   18.101   8.0287   1.6736   6.6184   1.4106 1.410378 2.188764 
1 1 1   27   20   11 o   8.3937   1.1659   77.919   19.038   62.307   27.580   92.127   26.311   7.4276   1.8606   9.3598   1.4055 -1.932247 2.331776 
1 1 1   27   20   12 o   6.4753   1.2882   46.682   17.647   58.777   25.635   35.786   24.330   7.2209   1.7852   5.7297   1.8578 1.491176 2.576487 
1 1 1   27   20   13 o   4.9193   1.2871   22.593   16.775   26.512   24.683   19.229   22.868   5.1592   1.8644   4.6794   1.7749 0.4797902 2.574102 
1 1 1   27   20   14 o   9.0199   1.1412   91.432   19.657   70.913   28.819  109.285   26.882   7.8633   1.8614   10.176   1.3208 -2.313213 2.282353 
1 1 1   27   20   15 o   7.0041   1.6907   55.545   23.414   0.0000   0.0000   55.545   23.414  ?   ?    7.0041   1.6907      ?      ? 
1 1 1   27   20   16 o   4.0661   1.5328   14.402   16.989   0.0000   0.0000   14.402   16.989  ?   ?    4.0661   1.5328      ?      ? 
1 1 1   27   20   17 o   4.3175   1.7857   10.549   25.125   0.0000   0.0000   10.549   25.125  ?   ?    4.3175   1.7857      ?      ? 
1 1 1   27   20   18 o   7.6203   1.3876   70.087   21.299   63.342   32.170   75.350   28.420   7.2056   2.1022   8.0350   1.8117 -0.8294687 2.775199 
1 1 1   27   20   19 o   10.624   0.9342  124.470   18.550  131.000   22.987  112.281   31.407   11.185   1.0276   10.063   1.5605 1.121702 1.868467 
1 1 1   27   20   20 o   8.3973   1.0730   78.935   16.628   77.043   20.412   82.667   28.670   8.4651   1.2057   8.3295   1.7753 0.1356258 2.145977 
1 1 1   27   20   21 f   3.9032   1.1506   9.0497   14.246   7.9879   17.486   11.146   24.568   3.6235   1.4933   4.1828   1.7508 -0.5593798 2.301136 
1 1 1   27   20   22 o   9.9019   0.9368  103.650   18.036   89.360   22.510  129.273   30.141   9.0452   1.2443   10.759   1.4008 -1.713408 1.873631 
1 1 1   27   20   23 o   3.9110   1.1044   6.7710   13.496  -5.8865   17.110   27.615   21.956   2.9401   1.3356   4.8819   1.7592 -1.941813 2.208810 
1 1 1   27   20   24 o   3.3758   1.0651  -0.1739   14.038   1.5629   17.197  -3.6421   24.301   3.2280   1.4095   3.5235   1.5972 -0.2955489 2.130169 
1 1 1   27   20   25 o   2.5715   0.8592 -15.4888   11.822  -7.2888   16.389 -24.3833   17.069   2.7879   1.2817   2.3550   1.1446 0.4329004 1.718423 
1 1 1   27   20   26 o   2.6070   0.8652 -14.2354   11.824  -2.9252   16.293 -26.8223   17.188   2.9194   1.3170   2.2946   1.1225 0.6247678 1.730416 
1 1 1   27   21    0 o   5.8984   1.1769   36.493   15.677   56.761   22.277   16.605   22.067   7.2301   1.5843   4.5667   1.7408 2.663439 2.353777 
1 1 1   27   21    1 f   4.2194   1.1703   11.269   14.413   18.075   21.858   6.0331   19.171   4.6346   1.7403   3.8042   1.5652 0.8304365 2.340617 
1 1 1   27   21    2 o   14.114   0.6940  203.018   19.000  202.394   24.098  204.044   30.890   14.120   0.8533   14.109   1.0947 0.1055336E-01 1.387984 
1 1 1   27   21    3 o   7.7499   1.0228   63.275   15.092   56.601   19.582   73.036   23.683   7.2610   1.3992   8.2389   1.4922 -0.9779201 2.045598 
1 1 1   27   21    4 o   10.829   0.7684  118.858   16.448  110.935   21.409  130.271   25.695   10.409   1.0283   11.249   1.1420 -0.8402252 1.536793 
1 1 1   27   21    5 o   8.8697   0.9010   81.020   15.912   71.656   21.529   92.293   23.621   8.3036   1.2964   9.4358   1.2517 -1.132225 1.802017 
1 1 1   27   21    6 o   4.4695   1.1982   16.133   14.834   11.304   20.585   21.350   21.394   4.1604   1.6537   4.7785   1.7343 -0.6180906 2.396404 
1 1 1   27   21    7 o   11.988   0.9436  153.617   21.767  134.428   34.500  166.306   28.055   11.272   1.5304   12.705   1.1041 -1.433789 1.887115 
1 1 1   27   21    8 o   16.427   0.8406  284.461   27.051  246.261   40.690  314.716   36.212   15.352   1.3252   17.503   1.0345 -2.150519 1.681182 
1 1 1   27   21    9 o   6.7000   1.1679   51.213   15.482   41.829   24.734   57.257   19.853   6.1327   1.8570   7.2673   1.4168 -1.134679 2.335707 
1 1 1   27   21   10 o   4.0459   1.1214   4.2292   13.896   26.917   22.651  -9.4618   17.596   5.1354   1.7928   2.9564   1.3474 2.179062 2.242707 
1 1 1   27   21   11 o   6.0197   1.7562   40.674   22.452   0.0000   0.0000   40.674   22.452  ?   ?    6.0197   1.7562      ?      ? 
1 1 1   27   21   12 o   14.174   1.1587  209.438   32.848   0.0000   0.0000  209.438   32.848  ?   ?    14.174   1.1587      ?      ? 
1 1 1   27   21   13 o   5.1311   1.9280   25.032   26.837   0.0000   0.0000   25.032   26.837  ?   ?    5.1311   1.9280      ?      ? 
1 1 1   27   21   14 o   3.6745   1.1582  -6.6972   17.175 -13.8998   22.743   2.8626   26.202   3.2581   1.5023   4.0909   1.7631 -0.8327348 2.316389 
1 1 1   27   21   15 o   4.3438   1.6486   16.697   19.739   0.0000   0.0000   16.697   19.739  ?   ?    4.3438   1.6486      ?      ? 
1 1 1   27   21   16 o   13.876   1.2728  204.795   35.323   0.0000   0.0000  204.795   35.323  ?   ?    13.876   1.2728      ?      ? 
1 1 1   27   21   17 o   5.2454   1.8968   29.552   25.555   0.0000   0.0000   29.552   25.555  ?   ?    5.2454   1.8968      ?      ? 
1 1 1   27   21   18 o   4.7079   1.3071   14.455   18.774   37.580   28.984  -2.2609   24.642   5.6920   2.0244   3.7238   1.6540 1.968166 2.614172 
1 1 1   27   21   19 o   3.4714   1.0500   0.1050   14.121   13.512   17.606 -24.0768   23.645   3.9537   1.5422   2.9891   1.4252 0.9646544 2.099908 
1 1 1   27   21   20 o   8.6880   1.1014   92.409   17.001  103.423   20.918   70.974   29.181   9.8552   1.0613   7.5209   1.9303 2.334327 2.202792 
1 1 1   27   21   21 o   3.1189   0.9905  -7.0615   13.701   5.7076   16.944 -31.1779   23.286   3.4526   1.4501   2.7853   1.3498 0.6673386 1.981064 
1 1 1   27   21   22 o   7.7140   1.1509   76.635   16.751   89.124   20.804   53.610   28.248   9.0485   1.1496   6.3795   1.9942 2.669044 2.301800 
1 1 1   27   21   23 o   6.3129   1.1010   48.159   13.951   37.964   19.021   60.029   20.525   5.5378   1.6167   7.0880   1.4949 -1.550201 2.201910 
1 1 1   27   21   24 o   5.3934   1.0631   34.072   13.286   13.910   18.208   57.034   19.432   3.8847   1.5518   6.9021   1.4536 -3.017388 2.126233 
1 1 1   27   21   25 o   5.1139   0.9705   28.159   13.502   61.935   18.913  -6.9519   19.283   7.2210   1.3595   3.0068   1.3853 4.214121 1.940946 
1 1 1   27   22    0 o   11.411   0.7328  132.818   16.648  140.329   25.000  126.834   22.315   11.690   1.0693   11.132   1.0023 0.5586987 1.465594 
1 1 1   27   22    1 o   5.4596   1.1664   32.259   13.693   31.005   21.508   33.113   17.755   5.4042   1.7462   5.5149   1.5470 -0.1107574 2.332890 
1 1 1   27   22    2 o   8.6926   0.9334   83.464   14.447   38.894   19.867  133.476   21.045   5.9484   1.6242   11.437   0.9201 -5.488230 1.866735 
1 1 1   27   22    3 o   15.916   0.6004  258.269   19.076  268.535   26.567  247.342   27.408   16.254   0.8173   15.579   0.8796 0.6745491 1.200706 
1 1 1   27   22    4 o   13.827   0.6389  195.799   17.536  167.885   24.675  224.285   24.926   12.808   0.9632   14.845   0.8396 -2.036669 1.277766 
1 1 1   27   22    5 o   10.281   0.7613  108.708   15.632  111.445   22.824  106.290   21.454   10.397   1.0976   10.165   1.0553 0.2317381 1.522630 
1 1 1   27   22    6 f   5.6590   1.3169   33.687   16.637   36.847   28.502   32.055   20.490   5.8790   2.0133   5.4391   1.6981 0.4398389 2.633780 
1 1 1   27   22    7 o   5.6426   1.2408   24.133   17.384   65.343   28.605  -0.0007   21.890   7.5779   1.8930   3.7073   1.6047 3.870532 2.481580 
1 1 1   27   22    8 o   11.022   1.1585  131.457   25.432  137.783   35.073  124.443   36.931   11.347   1.5455   10.697   1.7262 0.6497679 2.316991 
1 1 1   27   22    9 o   18.219   0.8473  343.491   30.728  313.450   41.104  381.549   46.265   17.333   1.1857   19.106   1.2107 -1.773434 1.694652 
1 1 1   27   22   10 o   11.771   1.0343  147.929   23.679  147.788   30.238  148.153   38.073   11.854   1.2755   11.688   1.6287 0.1654711 2.068687 
1 1 1   27   22   11 o   14.296   0.8878  216.144   25.043  176.225   35.202  257.054   35.636   12.887   1.3658   15.705   1.1346 -2.818210 1.775579 
1 1 1   27   22   12 o   7.0871   1.8129   57.870   25.800   57.870   25.800   0.0000   0.0000   7.0871   1.8129  ?   ?       ?      ? 
1 1 1   27   22   13 o   4.8038   1.8009   21.909   23.389   21.909   23.389   0.0000   0.0000   4.8038   1.8009  ?   ?       ?      ? 
1 1 1   27   22   14 o   6.1414   1.7886   43.652   23.306   43.652   23.306   0.0000   0.0000   6.1414   1.7886  ?   ?       ?      ? 
1 1 1   27   22   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   27   22   16 o   10.020   2.2147  125.498   43.202   0.0000   0.0000  125.498   43.202  ?   ?    10.020   2.2147      ?      ? 
1 1 1   27   22   17 f   9.5093   1.4548  114.457   26.900  125.483   34.792   98.070   42.416   10.482   1.6596   8.5364   2.3898 1.945778 2.909522 
1 1 1   27   22   18 o   5.9766   1.4512   45.066   23.160   63.590   29.509   15.348   37.375   7.0703   1.9982   4.8829   2.1051 2.187428 2.902494 
1 1 1   27   22   19 o   6.5319   1.3614   53.743   17.345   54.690   19.520   50.193   37.803   6.8761   1.4643   6.1878   2.2955 0.6883030 2.722771 
1 1 1   27   22   20 o   4.1566   1.2449   11.921   16.332   16.155   18.299  -4.6675   36.216   4.1045   1.5802   4.2087   1.9240 -0.1042395 2.489714 
1 1 1   27   22   21 f   4.4493   1.1997   19.301   14.429   13.150   18.065   30.141   23.983   3.8834   1.5474   5.0152   1.8338 -1.131835 2.399466 
1 1 1   27   22   22 o   3.0012   0.9749 -10.1855   14.014   2.0873   17.655 -31.0888   23.041   3.2764   1.4294   2.7261   1.3261 0.5502431 1.949808 
1 1 1   27   22   23 o   5.2900   1.1538   35.308   13.418   34.951   18.638   35.690   19.331   5.2719   1.6153   5.3082   1.6481 -0.3632259E-01 2.307655 
1 1 1   27   22   24 o   6.0881   1.1140   46.994   13.889   36.917   19.347   57.709   19.952   5.3374   1.6474   6.8389   1.5000 -1.501509 2.227995 
1 1 1   27   23    0 o   12.448   0.8664  153.544   19.270  178.008   37.808  144.959   22.398   12.991   1.4552   11.904   0.9407 1.086452 1.732780 
1 1 1   27   23    1 o   15.813   0.7696  242.288   22.269  297.342   42.500  221.454   26.145   16.896   1.2577   14.730   0.8875 2.166536 1.539281 
1 1 1   27   23    2 o   11.751   0.8667  151.335   18.712  120.999   31.594  167.724   23.223   10.692   1.4774   12.811   0.9064 -2.118724 1.733303 
1 1 1   27   23    3 o   12.924   0.7857  179.189   19.171  149.641   31.222  197.073   24.290   11.955   1.3058   13.893   0.8742 -1.937585 1.571401 
1 1 1   27   23    4 o   4.5637   1.1779   17.215   14.267   29.761   21.876   7.9291   18.820   5.2913   1.7640   3.8361   1.5613 1.455140 2.355721 
1 1 1   27   23    5 o   6.4822   1.1970   48.991   15.583   37.858   26.312   55.006   19.340   5.8637   1.9336   7.1007   1.4116 -1.237007 2.394014 
1 1 1   27   23    6 o   15.119   0.7632  233.303   21.696  247.316   38.182  226.622   26.366   15.364   1.2426   14.874   0.8863 0.4892874 1.526307 
1 1 1   27   23    7 o   3.9292   1.2619 -14.7643   21.359 -26.0392   27.793   1.5000   33.381   3.3552   1.5837   4.5031   1.9650 -1.147891 2.523813 
1 1 1   27   23    8 o   16.037   0.9251  270.836   29.542  264.839   39.802  278.193   44.083   15.874   1.2537   16.200   1.3606 -0.3255854 1.850103 
1 1 1   27   23    9 o   17.132   0.8889  303.949   30.145  252.174   40.062  371.523   45.768   15.450   1.2965   18.814   1.2163 -3.363358 1.777724 
1 1 1   27   23   10 o   4.9161   1.7901   24.075   22.820   24.075   22.820   0.0000   0.0000   4.9161   1.7901  ?   ?       ?      ? 
1 1 1   27   23   11 o   6.5851   1.8151   50.278   24.675   50.278   24.675   0.0000   0.0000   6.5851   1.8151  ?   ?       ?      ? 
1 1 1   27   23   12 o   5.8468   1.8351   39.292   23.893   39.292   23.893   0.0000   0.0000   5.8468   1.8351  ?   ?       ?      ? 
1 1 1   27   23   13 o   7.9181   1.2440   72.614   19.162   68.942   26.216   76.826   28.080   7.7090   1.7414   8.1271   1.7771 -0.4180808 2.488067 
1 1 1   27   23   14 o   10.614   1.0262  122.063   21.608  102.857   29.180  145.380   32.151   9.6604   1.5103   11.567   1.3897 -1.907050 2.052415 
1 1 1   27   23   15 o   5.6998   1.9409   38.600   26.488   0.0000   0.0000   38.600   26.488  ?   ?    5.6998   1.9409      ?      ? 
1 1 1   27   23   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   27   23   17 o   7.1114   2.0356   65.104   30.424   65.104   30.424   0.0000   0.0000   7.1114   2.0356  ?   ?       ?      ? 
1 1 1   27   23   18 f   10.827   1.6390  136.353   35.493  136.353   35.493   0.0000   0.0000   10.827   1.6390  ?   ?       ?      ? 
1 1 1   27   23   19 o   9.9651   1.0626  106.705   21.178  106.705   21.178   0.0000   0.0000   9.9651   1.0626  ?   ?       ?      ? 
1 1 1   27   23   20 o   4.8125   1.5989   27.786   17.979   27.786   17.979   0.0000   0.0000   4.8125   1.5989  ?   ?       ?      ? 
1 1 1   27   23   21 o   3.6128   1.4930   9.3388   17.541   9.3388   17.541   0.0000   0.0000   3.6128   1.4930  ?   ?       ?      ? 
1 1 1   27   23   22 o   5.8479   1.5837   43.117   18.979   43.117   18.979   0.0000   0.0000   5.8479   1.5837  ?   ?       ?      ? 
1 1 1   27   23   23 o   6.8761   1.1291   58.876   15.228   48.442   20.260   72.425   23.086   6.1362   1.6251   7.6160   1.5679 -1.479783 2.258144 
1 1 1   27   24    0 o   10.388   1.0223  110.978   20.132  126.988   35.373  103.308   24.484   10.839   1.6317   9.9377   1.2319 0.9015484 2.044511 
1 1 1   27   24    1 o   16.616   0.8054  289.117   24.946  281.262   43.637  292.931   30.405   16.327   1.3363   16.906   0.8993 -0.5786018 1.610739 
1 1 1   27   24    2 o   7.9554   1.4250   75.204   22.187   79.634   27.447   66.851   37.688   8.4370   1.6855   7.4737   2.2981 0.9633679 2.849941 
1 1 1   27   24    3 f   5.7315   1.4371   32.826   18.884   29.763   22.060   41.227   36.532   5.2709   1.7714   6.1920   2.2634 -0.9210601 2.874188 
1 1 1   27   24    4 o   6.9473   1.4575   52.616   20.195   46.473   23.928   67.823   37.650   6.3861   1.7974   7.5085   2.2949 -1.122385 2.915031 
1 1 1   27   24    5 o   15.046   0.9591  235.700   28.200  220.395   35.784  260.781   45.809   14.487   1.2350   15.606   1.4677 -1.118737 1.918187 
1 1 1   27   24    6 o   11.509   1.1034  140.943   25.176  124.582   33.070  163.494   38.826   10.739   1.5397   12.278   1.5811 -1.538547 2.206900 
1 1 1   27   24    7 o   4.4465   1.3326   7.8543   20.485   9.3452   27.598   6.0251   30.569   4.4253   1.8542   4.4678   1.9146 -0.4249430E-01 2.665279 
1 1 1   27   24    8 o   4.1896   1.2819   1.1171   19.679  -7.1084   25.972   12.205   30.155   3.7138   1.6702   4.6655   1.9451 -0.9517069 2.563792 
1 1 1   27   24    9 o   11.440   0.9232  142.847   20.271  123.611   32.096  155.611   26.145   10.668   1.5043   12.211   1.0705 -1.542747 1.846312 
1 1 1   27   24   10 o   18.548   0.8407  359.268   30.708  281.714   41.319  454.963   45.898   16.267   1.2700   20.829   1.1018 -4.562422 1.681315 
1 1 1   27   24   11 o   7.5229   1.3134   61.215   20.093   36.349   25.378  102.988   32.893   5.6378   1.8999   9.4081   1.8139 -3.770338 2.626749 
1 1 1   27   24   12 o   7.1542   1.3852   59.443   20.290   45.795   26.030   80.577   32.391   6.1853   1.9111   8.1230   2.0058 -1.937712 2.770478 
1 1 1   27   24   13 o   6.6002   1.3082   53.174   18.024   57.169   24.554   48.506   26.540   6.9072   1.7695   6.2932   1.9274 0.6139545 2.616454 
1 1 1   27   24   14 o   6.5188   1.3219   52.227   18.137   46.654   24.733   58.710   26.677   6.1574   1.8552   6.8803   1.8836 -0.7229409 2.643797 
1 1 1   27   24   15 o   5.6417   1.7109   38.290   20.984   0.0000   0.0000   38.290   20.984  ?   ?    5.6417   1.7109      ?      ? 
1 1 1   27   24   16 o   4.6675   2.0126   13.415   34.175   0.0000   0.0000   13.415   34.175  ?   ?    4.6675   2.0126      ?      ? 
1 1 1   27   24   17 o   2.6583   0.9381 -56.8347   19.148 -51.2696   23.839 -66.9544   32.146   2.4722   1.2298   2.8444   1.4171 -0.3721635 1.876284 
1 1 1   27   24   18 o   5.4503   1.1525   41.575   16.416   55.954   18.551 -10.3327   35.246   6.9376   1.3855   3.9629   1.8422 2.974644 2.305014 
1 1 1   27   24   19 o   7.9347   1.3418   68.429   18.067   56.143   20.304  115.147   39.594   6.8146   1.5275   9.0549   2.2065 -2.240262 2.683674 
1 1 1   27   24   20 o   3.7134   1.5149   11.274   17.768   11.274   17.768   0.0000   0.0000   3.7134   1.5149  ?   ?       ?      ? 
1 1 1   27   24   21 o   2.0218   1.0037 -32.6283   15.560 -32.6283   15.560   0.0000   0.0000   2.0218   1.0037  ?   ?       ?      ? 
1 1 1   27   25    0 o   8.5239   1.4753   85.629   25.212   67.738   34.824  105.337   36.550   7.5202   2.1853   9.5275   1.9826 -2.007343 2.950622 
1 1 1   27   25    1 o   6.0101   1.4503   28.465   24.065  -6.7827   31.894   75.064   36.671   4.1407   1.8574   7.8795   2.2278 -3.738778 2.900507 
1 1 1   27   25    2 o   7.0732   1.5364   58.470   23.264   54.143   29.375   65.750   38.104   6.7925   2.0163   7.3539   2.3188 -0.5613441 3.072827 
1 1 1   27   25    3 o   7.4445   1.3759   66.350   19.762   69.514   23.468   58.636   36.642   7.9049   1.5398   6.9841   2.2808 0.9207830 2.751888 
1 1 1   27   25    4 o   4.2708   1.3009   2.8718   18.242  -1.8424   21.497   15.003   34.484   3.5622   1.5651   4.9793   2.0783 -1.417144 2.601718 
1 1 1   27   25    5 o   3.7095   1.1102   3.7662   14.366   8.8611   19.895  -1.7842   20.765   3.9173   1.6011   3.5017   1.5384 0.4155452 2.220383 
1 1 1   27   25    6 o   13.069   0.8127  178.646   19.349  181.579   35.598  177.417   23.051   13.013   1.3678   13.125   0.8781 -0.1129627 1.625417 
1 1 1   27   25    7 o   4.9692   1.2360   25.467   14.297   27.434   26.607   24.669   16.952   5.1780   1.9248   4.7604   1.5512 0.4175711 2.472057 
1 1 1   27   25    8 o   3.5112   1.0745 -15.3196   12.982   23.015   25.897 -28.1846   15.003   4.9097   1.8824   2.1127   1.0366 2.797040 2.148953 
1 1 1   27   25    9 o   5.3260   0.9101   31.641   14.766 -42.1891   26.911   63.443   17.662   2.9078   1.4186   7.7442   1.1403 -4.836348 1.820104 
1 1 1   27   25   10 o   9.8699   1.1348  105.830   21.169   73.295   27.345  154.494   33.443   7.8632   1.7802   11.877   1.4079 -4.013402 2.269686 
1 1 1   27   25   11 o   12.149   0.9655  159.032   23.215  140.214   30.288  185.832   36.144   11.316   1.3382   12.982   1.3921 -1.665261 1.931039 
1 1 1   27   25   12 o   13.350   0.9378  194.378   24.899  182.013   33.163  210.353   37.695   12.904   1.2850   13.795   1.3662 -0.8918390 1.875592 
1 1 1   27   25   13 o   4.7823   1.2719   22.517   18.312   38.338   23.327  -2.8916   29.561   5.6162   1.8189   3.9484   1.7782 1.667833 2.543735 
1 1 1   27   25   14 o   5.4748   1.7260   36.200   21.113   0.0000   0.0000   36.200   21.113  ?   ?    5.4748   1.7260      ?      ? 
1 1 1   27   25   15 o   8.6931   1.2838   83.538   22.320   0.0000   0.0000   83.538   22.320  ?   ?    8.6931   1.2838      ?      ? 
1 1 1   27   25   16 o   4.8197   2.0748   19.132   36.194   0.0000   0.0000   19.132   36.194  ?   ?    4.8197   2.0748      ?      ? 
1 1 1   27   25   17 o   3.7540   1.2258 -10.1058   21.182 -21.1211   27.595   5.6934   33.048   3.2620   1.5510   4.2460   1.8987 -0.9840088 2.451635 
1 1 1   27   25   18 o   4.2815   1.1653   19.377   15.558   30.040   17.477 -21.3413   34.152   4.9469   1.5715   3.6161   1.7211 1.330824 2.330641 
1 1 1   27   25   19 o   5.8515   1.3471   44.998   16.555   42.840   18.950   51.952   34.018   5.8202   1.5851   5.8829   2.1785 -0.6265116E-01 2.694148 
1 1 1   27   25   20 o   5.7641   1.2096   48.637   16.265   57.952   18.935   22.420   31.765   6.9233   1.4153   4.6049   1.9620 2.318437 2.419141 
1 1 1   27   26    0 o   10.163   1.1032  116.620   19.888  106.459   35.057  121.442   24.150   9.5625   1.9000   10.764   1.1218 -1.201115 2.206460 
1 1 1   27   26    1 o   3.9409   1.1219  -0.0907   16.964 -53.0112   29.552   25.919   20.718   2.9438   1.4466   4.9379   1.7151 -1.994092 2.243724 
1 1 1   27   26    2 o   9.4381   1.1298  102.305   19.177   89.879   32.931  108.681   23.590   8.7207   1.9384   10.155   1.1614 -1.434717 2.259688 
1 1 1   27   26    3 o   3.5411   1.0909  -0.5407   14.576  -5.4356   20.249   4.7231   20.998   3.3050   1.4814   3.7773   1.6018 -0.4723163 2.181812 
1 1 1   27   26    4 o   8.3085   1.0344   74.564   16.471  102.960   25.124   53.161   21.812   9.8140   1.2800   6.8030   1.6254 3.011011 2.068896 
1 1 1   27   26    5 o   9.1853   0.9442   90.722   17.170   92.508   26.261   89.388   22.692   9.2183   1.4244   9.1523   1.2397 0.6600857E-01 1.888330 
1 1 1   27   26    6 o   8.2188   1.1219   69.991   17.669  115.276   29.569   44.841   22.036   10.259   1.4411   6.1788   1.7199 4.080052 2.243890 
1 1 1   27   26    7 o   7.7460   1.1362   75.146   15.530   53.664   29.303   83.536   18.313   6.5798   2.0269   8.9122   1.0274 -2.332474 2.272388 
1 1 1   27   26    8 o   6.9810   1.1711   57.088   15.189   58.260   27.540   56.575   18.209   6.8534   1.9281   7.1086   1.3297 -0.2551675 2.342177 
1 1 1   27   26    9 o   5.6592   1.1009   42.226   14.870   6.3797   27.153   57.581   17.771   4.1354   1.7886   7.1829   1.2842 -3.047585 2.201828 
1 1 1   27   26   10 o   3.4971   0.9464  -6.2163   13.076 -54.7346   20.555   26.766   16.948   2.1677   1.0877   4.8264   1.5491 -2.658783 1.892830 
1 1 1   27   26   11 o   4.8667   1.2857   25.598   17.667   35.448   22.482   9.6964   28.567   5.4255   1.7873   4.3079   1.8486 1.117685 2.571307 
1 1 1   27   26   12 o   10.891   1.0802  131.916   22.197   94.070   29.035  185.150   34.436   8.8595   1.7005   12.922   1.3324 -4.062377 2.160315 
1 1 1   27   26   13 o   4.8673   1.3116   20.895   17.821   6.9017   22.356   45.283   29.514   3.8346   1.6401   5.9001   2.0472 -2.065466 2.623202 
1 1 1   27   26   14 o   9.3636   1.3773   99.468   25.793   0.0000   0.0000   99.468   25.793  ?   ?    9.3636   1.3773      ?      ? 
1 1 1   27   26   15 o   5.9375   2.2525   50.226   36.837   0.0000   0.0000   50.226   36.837  ?   ?    5.9375   2.2525      ?      ? 
1 1 1   27   26   16 o   5.5386   1.5059   40.379   23.089   32.769   29.730   51.943   36.649   5.1176   2.0019   5.9596   2.2502 -0.8419986 3.011743 
1 1 1   27   26   17 o   9.2641   1.3671  112.680   24.972   87.462   33.253  145.297   37.817   7.8348   2.0853   10.693   1.7683 -2.858527 2.734104 
1 1 1   27   26   18 o   9.0920   1.2021  109.232   18.033  114.139   20.901   94.941   35.667   10.203   1.0242   7.9807   2.1751 2.222672 2.404183 
1 1 1   27   27    0 o   7.1165   1.2419   52.716   17.471   91.567   30.237   33.246   21.406   8.8494   1.7703   5.3837   1.7423 3.465679 2.483836 
1 1 1   27   27    1 o   5.3959   1.3253   24.585   17.166   57.780   31.266   10.261   20.539   6.8127   2.0928   3.9791   1.6266 2.833616 2.650645 
1 1 1   27   27    2 o   3.5514   1.1387  -9.6356   16.130   5.7778   28.917 -16.5975   19.435   4.2603   1.8442   2.8425   1.3364 1.417852 2.277473 
1 1 1   27   27    3 o   6.7858   1.1192   53.440   15.053   66.333   21.803   41.695   20.809   7.6329   1.4816   5.9387   1.6779 1.694253 2.238423 
1 1 1   27   27    4 o   4.9360   0.9884   17.563   13.921   57.989   20.406 -17.6286   19.039   7.1075   1.4834   2.7644   1.3067 4.343092 1.976862 
1 1 1   27   27    5 o   8.1310   1.0658   77.451   16.435   64.042   25.357   87.165   21.582   7.2788   1.7609   8.9832   1.2012 -1.704445 2.131643 
1 1 1   27   27    6 o   6.3410   1.2792   49.854   16.841   45.854   27.805   52.172   21.165   6.0466   1.9874   6.6354   1.6110 -0.5888624 2.558326 
1 1 1   27   27    7 o   7.6920   1.1705   78.308   17.496   42.744   29.450   97.707   21.750   5.8510   2.0442   9.5330   1.1408 -3.682011 2.340941 
1 1 1   27   27    8 o   6.3426   1.0806   54.490   14.587   19.677   26.758   69.211   17.400   4.6389   1.8712   8.0462   1.0813 -3.407235 2.161121 
1 1 1   27   27    9 o   3.4798   1.0621   3.3213   13.386  -9.9413   24.135   9.2137   16.087   3.3751   1.5531   3.5845   1.4491 -0.2094810 2.124120 
1 1 1   27   27   10 o   4.3385   1.1519   15.732   14.055   33.239   21.987   3.6331   18.278   5.2421   1.7684   3.4348   1.4764 1.807296 2.303721 
1 1 1   27   27   11 f   5.0121   1.2322   30.253   15.249   25.616   22.649   34.097   20.623   4.7515   1.7740   5.2726   1.7105 -0.5210781 2.464340 
1 1 1   27   27   12 o   5.1894   1.2656   24.104   18.021  -1.5770   23.236   62.876   28.550   3.5258   1.5832   6.8530   1.9750 -3.327216 2.531201 
1 1 1   27   27   13 o   6.2228   1.4112   51.667   19.470   47.244   24.707   58.915   31.628   5.9897   1.8638   6.4560   2.1195 -0.4662251 2.822413 
1 1 1   27   27   14 o   5.7596   1.7885   43.344   22.763   0.0000   0.0000   43.344   22.763  ?   ?    5.7596   1.7885      ?      ? 
1 1 1   27   27   15 o   5.4921   2.1363   43.109   33.713   0.0000   0.0000   43.109   33.713  ?   ?    5.4921   2.1363      ?      ? 
1 1 1   27   27   16 f   6.2455   1.4972   53.659   22.602   33.080   28.686   87.352   36.705   5.0015   1.9635   7.4895   2.2609 -2.487987 2.994478 
1 1 1   27   28    0 o   4.2603   1.2440   13.124   16.739   14.355   27.614   12.408   21.047   4.4604   1.8606   4.0603   1.6517 0.4000826 2.487983 
1 1 1   27   28    1 o   4.9511   1.2997   25.390   16.218   34.361   28.749   21.203   19.642   5.4115   2.0030   4.4907   1.6569 0.9208021 2.599449 
1 1 1   27   28    2 o   6.8053   1.2560   60.002   17.076   44.430   31.052   66.752   20.444   5.9362   2.0971   7.6743   1.3829 -1.738140 2.511993 
1 1 1   27   28    3 o   5.4328   1.1236   34.435   14.770   11.092   21.676   54.669   20.181   4.0204   1.6604   6.8452   1.5142 -2.824794 2.247150 
1 1 1   27   28    4 o   4.1331   0.9621   8.9385   12.570   38.866   17.376 -23.9130   18.205   5.7568   1.4957   2.5094   1.2106 3.247360 1.924173 
1 1 1   27   28    5 o   5.0645   1.0697   26.488   14.446  -2.9057   20.842   53.667   20.041   3.3672   1.5066   6.7618   1.5190 -3.394580 2.139448 
1 1 1   27   28    6 o   4.7314   1.2592   24.427   15.997   22.512   26.051   25.586   20.268   4.7166   1.8649   4.7462   1.6924 -0.2959299E-01 2.518346 
1 1 1   27   28    7 o   5.4347   1.1767   36.914   16.519   5.4208   26.913   55.951   20.924   4.0234   1.7598   6.8461   1.5626 -2.822753 2.353456 
1 1 1   27   28    8 o   11.044   0.9204  139.322   19.289  123.713   31.370  148.812   24.460   10.324   1.5193   11.764   1.0396 -1.440261 1.840896 
1 1 1   27   28    9 o   4.2710   1.1715   13.073   13.105   35.253   25.558   5.1616   15.264   5.2822   1.8986   3.2598   1.3731 2.022427 2.343088 
1 1 1   27   28   10 o   5.1800   1.1891   31.332   14.373   46.921   22.326   20.299   18.783   6.0563   1.7468   4.3038   1.6138 1.752443 2.378186 
1 1 1   27   28   11 o   3.1058   0.9942  -3.8791   13.217  -7.2598   20.283  -1.3842   17.424   3.1090   1.4281   3.1027   1.3836 0.6303549E-02 1.988424 
1 1 1   27   28   12 o   5.2620   1.1282   30.388   16.217  -3.1906   22.986   63.665   22.883   3.4086   1.5483   7.1155   1.6414 -3.706892 2.256443 
1 1 1   27   28   13 o   5.4844   1.3500   39.860   18.020   30.956   23.364   52.936   28.313   4.9003   1.8072   6.0685   2.0060 -1.168194 2.700024 
1 1 1   27   29    0 o   5.5826   1.2426   27.902   17.082   71.654   28.857   4.3015   21.194   7.5017   1.9164   3.6636   1.5823 3.838104 2.485236 
1 1 1   27   29    1 o   4.6524   1.2867   19.364   16.260   34.507   29.461   12.729   19.499   5.3479   2.0179   3.9569   1.5969 1.391055 2.573302 
1 1 1   27   29    2 o   12.835   0.8675  182.395   20.170  177.125   36.716  184.673   24.138   12.440   1.4757   13.229   0.9123 -0.7888746 1.734973 
1 1 1   27   29    3 o   3.6471   1.0763   7.6365   13.184   12.606   18.854   2.8812   18.442   3.8988   1.5714   3.3954   1.4713 0.5033672 2.152630 
1 1 1   27   29    4 o   7.0290   1.1289   59.982   15.450   59.448   23.080   60.416   20.796   6.9313   1.6820   7.1267   1.5062 -0.1954427 2.257798 
1 1 1   27   29    5 o   6.7364   1.0885   58.161   15.904   25.029   23.673   85.421   21.472   4.7012   1.8004   8.7716   1.2240 -4.070355 2.177026 
1 1 1   27   29    6 o   6.3399   1.2402   52.225   16.330   45.674   25.668   56.681   21.167   5.8727   1.9085   6.8070   1.5845 -0.9343863 2.480491 
1 1 1   27   29    7 o   8.9166   1.0399   86.507   17.428  132.560   29.163   60.925   21.736   10.776   1.3532   7.0574   1.5794 3.718410 2.079775 
1 1 1   27   29    8 o   6.7319   1.2316   61.749   17.288   42.526   28.091   73.467   21.933   5.5988   1.9928   7.8650   1.4477 -2.266219 2.463146 
1 1 1   27   29    9 o   5.4255   1.1877   35.221   17.934  -3.0638   26.696   66.705   24.210   3.6269   1.6556   7.2241   1.7033 -3.597231 2.375380 
1 1 1   27   29   10 o   8.8442   1.0140   93.625   17.285   88.375   25.880   97.853   23.225   8.4270   1.5939   9.2613   1.2539 -0.8342972 2.027999 
1 1 1   27   29   11 o   5.3606   1.2065   38.337   14.893   30.463   22.557   44.421   19.829   4.8569   1.7781   5.8643   1.6312 -1.007362 2.413007 
1 1 1   27   30    0 o   3.3632   1.0572  -4.0144   15.433 -31.4684   26.016   10.894   19.171   2.9374   1.4243   3.7889   1.5628 -0.8515496 2.114464 
1 1 1   27   30    1 o   3.6880   1.1507   3.6968   15.739   3.5296   27.699   3.7766   19.126   3.9270   1.7484   3.4490   1.4964 0.4779949 2.301322 
1 1 1   27   30    2 o   11.431   0.9371  147.124   19.362  151.357   35.767  145.369   23.028   11.242   1.5908   11.620   0.9909 -0.3778105 1.874185 
1 1 1   27   30    3 o   9.4712   0.8904   99.537   16.687  111.807   25.991   90.931   21.766   9.9159   1.3106   9.0265   1.2057 0.8894739 1.780790 
1 1 1   27   30    4 o   4.3595   1.1247   19.536   14.347   0.0016   21.420   35.429   19.321   3.4266   1.5307   5.2924   1.6484 -1.865846 2.249478 
1 1 1   27   30    5 o   3.5167   1.0354   2.1083   13.606 -18.9091   19.619   21.586   18.887   2.7004   1.2906   4.3330   1.6195 -1.632571 2.070843 
1 1 1   27   30    6 o   7.9888   1.0827   77.770   16.499   82.635   25.478   74.257   21.652   8.1116   1.6271   7.8659   1.4289 0.2457147 2.165458 
1 1 1   27   30    7 o   4.8054   1.2463   29.715   15.753   24.389   25.725   32.911   19.926   4.5716   1.8380   5.0392   1.6836 -0.4675875 2.492519 
1 1 1   27   31    0 o   3.7137   1.0949   8.1399   14.597  -9.5898   22.591   20.849   19.127   3.1614   1.4713   4.2661   1.6220 -1.104724 2.189878 
1 1 1   27   31    1 o   10.634   0.9626  129.267   19.248  141.345   33.742  123.441   23.434   10.739   1.5711   10.530   1.1127 0.2082729 1.925210 
1 1 1   27   31    2 o   4.6495   1.2426   26.457   17.321   4.1552   29.317   38.417   21.469   3.9260   1.7692   5.3730   1.7454 -1.447073 2.485267 
1 1 1   28    0    0 o   2.2853   1.0678  -8.9187   13.659   5.5061   18.105 -27.9768   20.810   2.7173   1.6816   1.8534   1.3165 -0.000000 0.000000 
1 1 1   28    0    1 o   12.384   0.9408  162.552   22.052  181.791   29.876  139.523   32.686   13.296   1.1429   11.473   1.4946 -0.000000 0.000000 
1 1 1   28    0    2 o   4.2097   1.5216   24.665   16.698   15.168   22.261   36.882   25.248   3.4459   1.9922   4.9735   2.3004 -0.000000 0.000000 
1 1 1   28    0    3 o   7.8302   1.4130   76.639   19.010   91.635   25.310   57.229   28.796   9.1859   1.4970   6.4744   2.3968 -0.000000 0.000000 
1 1 1   28    0    4 o   3.8173   1.5025   20.476   16.974   21.438   22.696   19.255   25.570   3.8471   2.0911   3.7874   2.1581 -0.000000 0.000000 
1 1 1   28    0    5 o   2.5999   1.1529  -7.1698   15.100   15.590   19.200 -44.0758   24.449   3.3664   1.8892   1.8333   1.3219 -0.000000 0.000000 
1 1 1   28    0    6 o   4.2986   1.4302   25.896   16.836   42.619   22.027   2.3954   26.111   5.5707   2.1080   3.0264   1.9335 -0.000000 0.000000 
1 1 1   28    0    7 o   26.934   0.7924  733.826   42.455  728.821   58.368  739.448   61.865   26.844   1.0913   27.024   1.1494 -0.000000 0.000000 
1 1 1   28    0    8 o   32.408   0.8246  1063.30   53.232  1103.36   74.607  1021.76   75.974   33.043   1.1319   31.773   1.1995 -0.000000 0.000000 
1 1 1   28    0    9 o   22.794   0.8001  531.013   35.969  575.711   49.389  480.533   52.486   23.855   1.0397   21.732   1.2163 -0.000000 0.000000 
1 1 1   28    0   10 o   2.9870   1.8403   7.3095   21.449   7.3095   21.449   0.0000   0.0000   2.9870   1.8403   2.9870   1.8403 -0.000000 0.000000 
1 1 1   28    0   11 o   17.630   1.1420  316.992   39.878  316.992   39.878   0.0000   0.0000   17.630   1.1420   17.630   1.1420 -0.000000 0.000000 
1 1 1   28    0   12 o   7.7682   1.8944   71.051   25.499   71.051   25.499   0.0000   0.0000   7.7682   1.8944   7.7682   1.8944 -0.000000 0.000000 
1 1 1   28    0   13 o   8.8591   1.8091   88.851   28.348   88.851   28.348   0.0000   0.0000   8.8591   1.8091   8.8591   1.8091 -0.000000 0.000000 
1 1 1   28    0   14 o   3.5719   2.0848   16.057   24.742   16.057   24.742   0.0000   0.0000   3.5719   2.0848   3.5719   2.0848 -0.000000 0.000000 
1 1 1   28    0   15 o   14.638   1.2305  220.875   35.438  220.875   35.438   0.0000   0.0000   14.638   1.2305   14.638   1.2305 -0.000000 0.000000 
1 1 1   28    0   16 o   8.4553   2.1300   85.454   31.152   0.0000   0.0000   85.454   31.152   8.4553   2.1300   8.4553   2.1300 -0.000000 0.000000 
1 1 1   28    0   17 o   11.025   1.6208  131.334   33.474   0.0000   0.0000  131.334   33.474   11.025   1.6208   11.025   1.6208 -0.000000 0.000000 
1 1 1   28    0   18 o   11.289   1.5987  137.188   34.007   0.0000   0.0000  137.188   34.007   11.289   1.5987   11.289   1.5987 -0.000000 0.000000 
1 1 1   28    0   19 o   17.760   1.2450  324.098   43.725   0.0000   0.0000  324.098   43.725   17.760   1.2450   17.760   1.2450 -0.000000 0.000000 
1 1 1   28    0   20 o   5.7400   2.4838   49.022   29.395   0.0000   0.0000   49.022   29.395   5.7400   2.4838   5.7400   2.4838 -0.000000 0.000000 
1 1 1   28    0   21 o   4.3245   1.5524   25.133   19.481   45.376   26.906   2.8245   28.245   5.5298   2.3749   3.1192   2.0000 -0.000000 0.000000 
1 1 1   28    0   22 o   4.1600   1.5731   24.484   19.436   38.514   26.667   8.5855   28.387   4.9881   2.3594   3.3318   2.0812 -0.000000 0.000000 
1 1 1   28    0   23 o   4.1599   1.5973   24.873   19.345   14.418   26.661   36.498   28.112   3.5087   2.1079   4.8111   2.4005 -0.000000 0.000000 
1 1 1   28    0   24 o   12.273   1.0468  161.995   24.499  174.160   33.975  148.817   35.362   12.836   1.3582   11.711   1.5931 -0.000000 0.000000 
1 1 1   28    0   25 o   16.871   0.8828  296.865   29.286  321.630   41.117  271.364   41.724   17.634   1.1779   16.108   1.3153 -0.000000 0.000000 
1 1 1   28    0   26 o   5.4457   1.2833   33.360   19.160 -12.1133   26.534   82.911   27.698   2.5356   1.7237   8.3558   1.9016 -0.000000 0.000000 
1 1 1   28    0   27 o   2.7480   1.2355 -10.7892   17.178   19.872   23.944 -43.3053   24.658   3.6661   2.0886   1.8298   1.3206 -0.000000 0.000000 
1 1 1   28    0   28 o   3.1906   1.3971   9.8170   17.751   5.9219   24.728   13.958   25.497   2.9996   1.9024   3.3817   2.0465 -0.000000 0.000000 
1 1 1   28    0   29 o   3.2301   1.4023   11.830   17.477   12.599   24.467   11.029   24.974   3.2569   1.9871   3.2033   1.9792 -0.000000 0.000000 
1 1 1   28    0   30 o   6.1674   1.6669   57.212   19.531   61.534   27.266   52.658   27.990   6.5537   2.2962   5.7811   2.4168 -0.000000 0.000000 
1 1 1   28    0   31 o   3.9303   1.5428   25.775   17.899   23.446   25.043   28.208   25.592   3.7865   2.1444   4.0740   2.2186 -0.000000 0.000000 
1 1 1   28    0   32 o   6.5105   1.7402   67.845   21.896   73.115   27.328   58.395   36.595   7.3877   2.1321   5.6334   2.7509 -0.000000 0.000000 
1 1 1   28    0   33 f   2.9773   1.3755 -15.5987   18.866 -37.3449   22.760   32.153   33.727   1.7597   1.2698   4.1949   2.4403 -0.000000 0.000000 
1 1 1   28    0   34 o   4.9325   1.3230   42.867   19.225   65.397   22.527 -17.5333   36.885   7.1155   1.8315   2.7495   1.9096 -0.000000 0.000000 
1 1 1   28    1    0 o   7.5639   0.8681   59.384   12.514   76.986   18.111   43.304   17.310   8.7277   1.0375   6.4000   1.3920 2.327684 1.736118 
1 1 1   28    1    1 o   17.301   0.5531  301.272   19.128  313.298   27.054  289.252   27.047   17.648   0.7665   16.953   0.7977 0.6949253 1.106280 
1 1 1   28    1    2 o   7.3605   0.8770   56.137   12.550   50.991   18.072   60.931   17.441   6.9646   1.3461   7.7564   1.1243 -0.7918472 1.753906 
1 1 1   28    1    3 o   7.7567   0.8115   61.016   12.574   64.453   17.789   57.584   17.776   7.9781   1.1148   7.5354   1.1795 0.4426866 1.622986 
1 1 1   28    1    4 o   23.473   0.5449  554.445   25.573  569.658   36.195  539.280   36.138   23.797   0.7605   23.150   0.7805 0.6468544 1.089750 
1 1 1   28    1    5 o   5.7920   1.0352   35.548   12.599   51.141   17.801   19.899   17.833   6.9776   1.3240   4.6064   1.5918 2.371179 2.070457 
1 1 1   28    1    6 o   12.916   0.6191  168.217   15.991  170.316   22.584  166.105   22.646   12.998   0.8687   12.835   0.8822 0.1633234 1.238148 
1 1 1   28    1    7 o   38.015   0.6072  1456.75   46.166  1466.78   65.401  1446.80   65.177   38.146   0.8572   37.884   0.8602 0.2616844 1.214423 
1 1 1   28    1    8 o   17.175   0.5809  297.202   19.954  294.061   28.242  300.333   28.197   17.084   0.8266   17.267   0.8165 -0.1827812 1.161854 
1 1 1   28    1    9 o   20.604   0.5559  427.511   22.899  414.091   32.309  441.056   32.460   20.278   0.7967   20.931   0.7754 -0.6536999 1.111713 
1 1 1   28    1   10 o   18.152   0.7953  334.845   28.535  271.813   39.596  402.945   41.158   16.351   1.2108   19.953   1.0313 -3.602140 1.590508 
1 1 1   28    1   11 o   14.464   0.8519  212.741   24.638  215.021   34.646  210.408   35.043   14.545   1.1910   14.383   1.2182 0.1622381 1.703701 
1 1 1   28    1   12 o   17.471   0.7789  310.053   27.150  335.066   38.426  285.118   38.366   18.186   1.0565   16.756   1.1448 1.429077 1.557827 
1 1 1   28    1   13 o   10.470   1.0411  117.058   20.469   85.388   29.520  146.382   28.406   8.9439   1.7127   11.995   1.1840 -3.051417 2.082108 
1 1 1   28    1   14 o   22.802   0.7836  529.523   35.576  471.148   50.158  588.623   50.468   21.515   1.1657   24.089   1.0476 -2.573784 1.567215 
1 1 1   28    1   15 o   9.4384   1.1113   93.269   20.526   88.958   29.026   97.581   29.031   9.1417   1.6482   9.7351   1.4910 -0.5933590 2.222531 
1 1 1   28    1   16 o   14.208   0.9304  206.828   26.431  200.593   37.266  213.140   37.492   13.989   1.3320   14.428   1.2993 -0.4394512 1.860747 
1 1 1   28    1   17 o   6.0118   1.2768   31.380   20.058  -5.8873   28.246   69.289   28.488   4.0482   1.7857   7.9754   1.8254 -3.927144 2.553634 
1 1 1   28    1   18 o   13.775   0.9667  195.143   26.612  205.066   38.353  185.929   36.957   14.114   1.3586   13.435   1.3754 0.6794758 1.933314 
1 1 1   28    1   19 f   7.0336   1.3773   53.366   21.016   31.776   29.365   76.036   30.090   5.7343   2.0379   8.3329   1.8534 -2.598573 2.754655 
1 1 1   28    1   20 o   5.7832   1.3048   28.134   20.756 -11.6633   30.339   63.151   28.459   4.0028   1.8022   7.5635   1.8874 -3.560685 2.609647 
1 1 1   28    1   21 o   9.4461   0.8411   92.998   15.514  116.031   22.005   70.235   21.876   10.657   1.0324   8.2348   1.3282 2.422585 1.682271 
1 1 1   28    1   22 o   10.802   0.7559  120.408   16.237  110.892   23.594  128.969   22.379   10.376   1.1369   11.228   0.9966 -0.8517179 1.511865 
1 1 1   28    1   23 o   10.054   0.7862  104.379   15.777   97.450   22.406  111.192   22.219   9.7108   1.1537   10.397   1.0686 -0.6860456 1.572488 
1 1 1   28    1   24 o   10.867   0.7575  122.568   16.239   99.420   22.832  146.266   23.102   9.7909   1.1660   11.942   0.9672 -2.151587 1.514946 
1 1 1   28    1   25 o   4.1209   1.0389   10.627   12.824 -11.5339   18.667   30.431   17.647   2.9796   1.3691   5.2622   1.5630 -2.282672 2.077826 
1 1 1   28    1   26 o   12.647   0.6926  165.428   17.349  194.407   24.856  137.897   24.227   13.759   0.9033   11.534   1.0502 2.224103 1.385242 
1 1 1   28    1   27 o   6.8964   1.0592   53.161   14.186   51.124   20.410   55.064   19.731   6.7448   1.5461   7.0481   1.4482 -0.3033519 2.118400 
1 1 1   28    1   28 o   4.6320   1.1305   21.705   13.082   13.313   18.184   30.710   18.836   4.0373   1.5694   5.2266   1.6275 -1.189300 2.260918 
1 1 1   28    1   29 o   9.9424   0.7463  104.259   14.819  108.040   20.693  100.279   21.231   10.144   1.0199   9.7405   1.0898 0.4038754 1.492626 
1 1 1   28    1   30 o   5.4644   1.0560   34.403   13.016   52.927   18.367   15.712   18.449   6.8141   1.3947   4.1147   1.5859 2.699335 2.111956 
1 1 1   28    1   31 o   5.0547   1.0027   26.501   13.014  -0.5896   18.403   53.601   18.406   3.2720   1.4425   6.8373   1.3933 -3.565271 2.005469 
1 1 1   28    1   32 o   3.9799   1.1316   13.201   13.944   7.7567   19.694   18.674   19.746   3.6929   1.5578   4.2668   1.6418 -0.5739522 2.263244 
1 1 1   28    1   33 o   3.2487   1.0219  -1.3515   13.444  -6.8848   18.598   4.7046   19.457   2.9919   1.3718   3.5054   1.5151 -0.5134656 2.043834 
1 1 1   28    1   34 o   3.6391   1.0797   7.8753   13.621   17.683   19.651  -1.1933   18.896   4.0970   1.6198   3.1813   1.4282 0.9157019 2.159492 
1 1 1   28    2    0 o   13.642   0.5907  187.381   16.108  179.681   22.639  195.275   22.923   13.357   0.8475   13.927   0.8230 -0.5703735 1.181315 
1 1 1   28    2    1 o   5.3115   0.9877   28.501   11.852   9.1396   16.621   48.530   16.905   3.8210   1.4962   6.8019   1.2899 -2.980948 1.975438 
1 1 1   28    2    2 o   16.575   0.5616  276.471   18.617  273.573   26.268  279.397   26.389   16.487   0.7966   16.662   0.7919 -0.1751957 1.123244 
1 1 1   28    2    3 o   12.969   0.6198  170.271   15.971  192.434   22.571  148.046   22.602   13.825   0.8163   12.114   0.9329 1.711415 1.239622 
1 1 1   28    2    4 o   19.352   0.5476  377.022   21.179  389.548   29.824  364.279   30.082   19.679   0.7578   19.025   0.7906 0.6539326 1.095114 
1 1 1   28    2    5 o   18.737   0.5571  353.535   20.865  367.701   29.501  339.359   29.513   19.116   0.7717   18.359   0.8038 0.7563496 1.114221 
1 1 1   28    2    6 o   11.004   0.6972  123.218   15.157  145.642   21.498  101.052   21.374   12.017   0.8945   9.9911   1.0697 2.025466 1.394399 
1 1 1   28    2    7 o   19.315   0.5627  375.660   21.738  380.081   30.784  371.263   30.699   19.429   0.7922   19.201   0.7994 0.2278919 1.125457 
1 1 1   28    2    8 o   9.1079   0.7780   83.967   14.124   93.688   20.359   74.948   19.611   9.6200   1.0582   8.5958   1.1407 1.024210 1.555936 
1 1 1   28    2    9 o   19.211   0.5689  372.028   21.827  347.804   30.800  396.465   30.935   18.578   0.8289   19.844   0.7795 -1.265871 1.137838 
1 1 1   28    2   10 o   8.9295   1.1282   83.474   19.622   72.614   27.488   94.756   28.018   8.2403   1.7233   9.6188   1.4564 -1.378576 2.256328 
1 1 1   28    2   11 o   8.9404   1.1030   83.214   19.268   91.606   27.887   75.547   26.653   9.4527   1.4751   8.4281   1.6402 1.024573 2.205929 
1 1 1   28    2   12 o   9.4245   1.1190   93.778   20.231   72.481   28.443  115.585   28.781   8.2128   1.7827   10.636   1.3530 -2.423442 2.238015 
1 1 1   28    2   13 o   10.573   0.9977  114.561   21.096  112.319   29.647  116.862   30.024   10.468   1.4161   10.679   1.4058 -0.2114983 1.995389 
1 1 1   28    2   14 o   7.1499   1.2917   55.388   18.902   40.564   26.718   70.242   26.744   6.2131   1.9389   8.0866   1.7072 -1.873490 2.583424 
1 1 1   28    2   15 o   11.492   0.9631  135.416   22.085  124.018   31.001  147.163   31.470   10.991   1.4103   11.994   1.3120 -1.002708 1.926157 
1 1 1   28    2   16 o   12.342   1.0074  157.237   24.704  136.455   34.789  178.375   35.086   11.494   1.5133   13.190   1.3301 -1.695259 2.014749 
1 1 1   28    2   17 o   6.3302   1.4295   42.135   20.593   49.180   29.028   34.997   29.218   6.7391   2.0052   5.9214   2.0380 0.8177390 2.859063 
1 1 1   28    2   18 o   13.329   0.9830  183.157   26.184  183.103   36.327  183.216   37.776   13.335   1.3621   13.323   1.4177 0.1184654E-01 1.965969 
1 1 1   28    2   19 o   4.9046   1.3432   14.481   19.700  -1.6399   27.485   31.514   28.252   4.1280   1.7924   5.6812   2.0010 -1.553245 2.686417 
1 1 1   28    2   20 o   10.794   1.0994  121.800   23.701  127.965   33.357  115.514   33.683   11.085   1.5046   10.503   1.6035 0.5814238 2.198896 
1 1 1   28    2   21 o   8.7194   0.8853   78.929   15.324   69.202   21.884   88.287   21.466   8.1695   1.3394   9.2693   1.1579 -1.099761 1.770505 
1 1 1   28    2   22 o   5.6095   1.1450   33.914   13.991   44.868   19.795   22.981   19.777   6.3979   1.5609   4.8212   1.6757 1.576703 2.290019 
1 1 1   28    2   23 o   6.4489   1.1198   45.794   14.462   55.068   20.688   36.930   20.226   7.1022   1.5033   5.7957   1.6600 1.306533 2.239516 
1 1 1   28    2   24 o   8.8891   0.8652   82.535   15.270   71.098   21.484   94.209   21.706   8.2410   1.3035   9.5372   1.1380 -1.296210 1.730360 
1 1 1   28    2   25 o   2.8120   0.9136 -14.4850   12.125 -26.3474   16.768  -1.4828   17.555   2.3596   1.1440   3.2644   1.4248 -0.9048576 1.827177 
1 1 1   28    2   26 o   2.9991   0.9428 -11.9474   12.419 -30.8210   17.600   6.7722   17.528   2.3397   1.1427   3.6585   1.4999 -1.318871 1.885611 
1 1 1   28    2   27 o   3.5534   1.0467   4.1296   12.583  -2.7192   17.858   10.883   17.733   3.2193   1.4200   3.8875   1.5382 -0.6682332 2.093392 
1 1 1   28    2   28 o   3.6616   1.0568   5.5387   12.730  -4.2813   17.802   15.815   18.211   3.1348   1.3982   4.1883   1.5850 -1.053550 2.113591 
1 1 1   28    2   29 o   6.0619   1.0725   42.170   13.431   57.929   19.322   27.437   18.682   7.1839   1.3951   4.9399   1.6293 2.243995 2.144990 
1 1 1   28    2   30 o   6.3015   0.9512   46.006   13.258   80.900   18.823   11.651   18.677   8.7095   1.0806   3.8936   1.5658 4.815974 1.902490 
1 1 1   28    2   31 o   6.4483   1.0568   48.775   13.369   46.450   19.099   51.008   18.721   6.2690   1.5354   6.6276   1.4525 -0.3585291 2.113599 
1 1 1   28    2   32 o   4.5281   1.1305   21.339   13.940   5.6007   19.827   36.725   19.603   3.5991   1.5421   5.4571   1.6533 -1.857943 2.260907 
1 1 1   28    2   33 o   5.3160   1.1380   34.337   14.648   14.202   20.903   53.767   20.533   4.0227   1.6423   6.6092   1.5756 -2.586520 2.275920 
1 1 1   28    2   34 o   3.5759   1.0708   5.9020   13.857  -6.0816   19.698   17.643   19.498   3.0642   1.4074   4.0876   1.6143 -1.023376 2.141694 
1 1 1   28    3    0 o   6.0010   1.0069   38.180   11.902   38.682   16.908   37.688   16.758   6.0402   1.4230   5.9618   1.4249 0.7840586E-01 2.013766 
1 1 1   28    3    1 f   19.666   0.5404  389.151   21.251  396.114   29.896  382.039   30.212   19.846   0.7532   19.487   0.7752 0.3590622 1.080864 
1 1 1   28    3    2 o   7.8181   0.8156   61.943   12.744   61.781   17.683   62.117   18.384   7.8094   1.1321   7.8268   1.1744 -0.1737213E-01 1.631266 
1 1 1   28    3    3 o   17.746   0.5516  317.029   19.569  324.814   27.493  309.034   27.860   17.969   0.7650   17.523   0.7950 0.4460583 1.103293 
1 1 1   28    3    4 o   3.6731   1.0414   6.8560   11.654   8.1570   16.505   5.5626   16.457   3.7511   1.4840   3.5951   1.4613 0.1559815 2.082736 
1 1 1   28    3    5 o   13.951   0.5946  196.694   16.537  208.910   23.014  183.653   23.778   14.405   0.7988   13.496   0.8809 0.9086676 1.189192 
1 1 1   28    3    6 o   8.3565   0.9016   75.260   13.808   45.009   19.559  105.321   19.497   6.5008   1.5298   10.212   0.9546 -3.711448 1.803231 
1 1 1   28    3    7 o   9.6983   0.7350   95.180   14.247   95.392   19.802   94.953   20.513   9.7117   1.0195   9.6850   1.0590 0.2670383E-01 1.469977 
1 1 1   28    3    8 o   23.899   0.5552  575.130   26.535  585.390   37.510  564.853   37.542   24.114   0.7778   23.684   0.7925 0.4297905 1.110418 
1 1 1   28    3    9 f   22.758   0.5556  521.369   25.283  509.203   35.429  533.996   36.093   22.487   0.7877   23.029   0.7836 -0.5417633 1.111136 
1 1 1   28    3   10 o   16.950   0.7934  291.762   26.852  298.201   37.201  284.759   38.798   17.153   1.0843   16.747   1.1584 0.4067631 1.586704 
1 1 1   28    3   11 o   9.2751   1.1132   89.887   20.107   79.605   28.178  100.553   28.701   8.6426   1.6907   9.9075   1.4484 -1.264883 2.226340 
1 1 1   28    3   12 o   8.8521   1.0686   81.754   18.448   73.758   25.916   89.969   26.268   8.3284   1.6142   9.3757   1.4008 -1.047299 2.137257 
1 1 1   28    3   13 o   10.434   0.9860  112.542   20.378   97.800   29.389  126.193   28.280   9.7493   1.5072   11.120   1.2716 -1.370274 1.972003 
1 1 1   28    3   14 o   3.1692   1.0423 -20.3407   16.117 -27.8562   22.825 -12.8683   22.760   2.9609   1.4086   3.3775   1.5367 -0.4166045 2.084613 
1 1 1   28    3   15 o   19.958   0.7960  405.987   31.623  453.330   44.936  359.535   44.511   21.131   1.0633   18.784   1.1848 2.346626 1.591928 
1 1 1   28    3   16 o   5.2383   1.3868   22.842   19.674   18.501   27.773   27.215   27.874   5.0147   1.9422   5.4620   1.9801 -0.4473400 2.773612 
1 1 1   28    3   17 o   9.9304   1.1735  104.556   22.686  113.764   31.817   95.033   32.356   10.480   1.5180   9.3810   1.7899 1.098797 2.346914 
1 1 1   28    3   18 o   11.762   1.0571  142.926   24.830  134.851   34.041  152.106   36.297   11.409   1.4918   12.116   1.4980 -0.7062511 2.114110 
1 1 1   28    3   19 o   5.9941   1.4033   36.148   20.165   22.916   28.225   49.944   28.820   5.2278   1.9745   6.7604   1.9947 -1.532639 2.806695 
1 1 1   28    3   20 o   7.8788   1.3742   68.339   22.190   94.518   32.125   44.453   30.687   9.3157   1.7893   6.4419   2.0862 2.873803 2.748428 
1 1 1   28    3   21 o   13.685   0.6586  190.699   18.025  193.700   25.537  187.720   25.446   13.794   0.9257   13.576   0.9372 0.2176085 1.317262 
1 1 1   28    3   22 o   5.5146   1.1076   32.837   13.576   17.816   19.592   46.712   18.830   4.4794   1.6544   6.5497   1.4732 -2.070318 2.215220 
1 1 1   28    3   23 o   3.5705   1.0599   3.4426   12.800   5.5791   18.494   1.4784   17.734   3.7037   1.5319   3.4374   1.4653 0.2662733 2.119874 
1 1 1   28    3   24 o   14.196   0.6476  206.297   18.386  204.563   25.988  208.036   26.015   14.135   0.9193   14.257   0.9123 -0.1219635 1.295136 
1 1 1   28    3   25 o   8.4463   0.9066   76.311   14.780   88.893   20.939   63.819   20.864   9.2433   1.1327   7.6492   1.4160 1.594118 1.813255 
1 1 1   28    3   26 o   8.6127   0.8759   78.389   14.993   69.971   21.450   86.431   20.965   8.1299   1.3192   9.0955   1.1525 -0.9656553 1.751740 
1 1 1   28    3   27 o   4.7009   1.1273   22.628   13.028   14.051   18.386   31.279   18.464   4.1107   1.5836   5.2911   1.6049 -1.180440 2.254661 
1 1 1   28    3   28 o   6.0957   1.0745   42.410   13.390   29.694   18.928   55.150   18.946   5.1467   1.6355   7.0447   1.3941 -1.898000 2.149032 
1 1 1   28    3   29 o   6.3142   1.0862   46.140   13.591   44.249   19.461   47.941   18.988   6.1678   1.5728   6.4606   1.4986 -0.2928052 2.172411 
1 1 1   28    3   30 o   3.3007   1.0006   2.1693   11.931   7.0508   16.971  -2.6007   16.776   3.5377   1.4657   3.0637   1.3626 0.4740241 2.001235 
1 1 1   28    3   31 o   2.9159   0.9356  -5.9104   11.829  -4.7547   17.000  -6.9951   16.470   2.9829   1.3455   2.8489   1.3004 0.1340053 1.871203 
1 1 1   28    3   32 o   6.5434   1.0884   50.949   13.924   45.548   18.448   58.102   21.228   6.1555   1.5099   6.9314   1.5680 -0.7759752 2.176774 
1 1 1   28    3   33 o   6.1796   1.1821   48.226   15.150   38.969   20.984   58.306   21.897   5.5167   1.7178   6.8425   1.6243 -1.325766 2.364177 
1 1 1   28    3   34 o   4.3237   1.0908   18.114   13.488  -0.4720   18.584   38.805   19.608   3.1837   1.4237   5.4638   1.6531 -2.280099 2.181680 
1 1 1   28    4    0 o   6.4789   0.9681   44.301   12.154   40.924   17.022   47.813   17.361   6.2165   1.4024   6.7413   1.3349 -0.5248160 1.936172 
1 1 1   28    4    1 o   14.296   0.5829  205.745   16.663  203.629   23.315  207.954   23.822   14.221   0.8197   14.371   0.8289 -0.1491337 1.165721 
1 1 1   28    4    2 o   7.7076   0.8333   60.243   12.844   59.667   18.011   60.840   18.322   7.6705   1.1741   7.7447   1.1828 -0.7420874E-01 1.666595 
1 1 1   28    4    3 o   22.388   0.5410  504.272   24.221  493.963   34.162  514.692   34.346   22.157   0.7709   22.619   0.7592 -0.4622211 1.081990 
1 1 1   28    4    4 o   9.5961   0.7288   93.118   13.987   93.726   19.807   92.514   19.753   9.6275   1.0287   9.5647   1.0326 0.6284428E-01 1.457537 
1 1 1   28    4    5 o   4.1032   1.0578   12.426   11.907   2.0746   16.897   22.635   16.780   3.4458   1.4477   4.7605   1.5428 -1.314710 2.115666 
1 1 1   28    4    6 o   10.219   0.7019  105.658   14.330  102.915   20.578  108.242   19.967   10.088   1.0200   10.351   0.9645 -0.2639418 1.403781 
1 1 1   28    4    7 o   19.229   0.5621  372.430   21.604  388.293   30.624  356.714   30.482   19.639   0.7797   18.819   0.8099 0.8204994 1.124167 
1 1 1   28    4    8 f   18.646   0.5671  351.732   21.025  391.701   29.574  310.890   29.895   19.730   0.7495   17.561   0.8512 2.168444 1.134111 
1 1 1   28    4    9 o   17.692   0.5746  315.774   20.269  347.187   28.823  285.044   28.508   18.570   0.7761   16.815   0.8477 1.754776 1.149290 
1 1 1   28    4   10 o   14.244   0.8385  206.266   23.876  202.652   34.075  209.752   33.465   14.118   1.2068   14.371   1.1643 -0.2533588 1.676924 
1 1 1   28    4   11 o   19.776   0.7838  396.641   30.993  384.580   43.502  409.073   44.167   19.469   1.1172   20.084   1.0996 -0.6149559 1.567559 
1 1 1   28    4   12 f   22.630   0.7701  519.725   34.838  505.442   49.472  533.775   49.067   22.316   1.1085   22.944   1.0693 -0.6286926 1.540125 
1 1 1   28    4   13 o   25.119   0.7808  640.871   39.207  615.639   55.133  666.686   55.766   24.613   1.1200   25.624   1.0882 -1.011585 1.561569 
1 1 1   28    4   14 o   17.532   0.8097  313.134   28.339  334.381   40.032  291.789   40.124   18.140   1.1034   16.925   1.1854 1.215359 1.619451 
1 1 1   28    4   15 o   10.131   1.0398  105.716   21.039  112.628   29.885   98.925   29.623   10.467   1.4276   9.7937   1.5123 0.6736517 2.079669 
1 1 1   28    4   16 o   21.516   0.8321  473.592   35.702  510.416   50.244  436.037   50.740   22.382   1.1224   20.649   1.2286 1.732845 1.664135 
1 1 1   28    4   17 o   6.3421   1.3836   38.763   21.191   68.209   30.850   12.460   29.157   7.8761   1.9649   4.8080   1.9484 3.068021 2.767156 
1 1 1   28    4   18 o   17.781   0.8786  324.315   31.165  353.517   44.427  296.021   43.731   18.586   1.1952   16.976   1.2880 1.609764 1.757131 
1 1 1   28    4   19 o   8.0017   1.3702   70.751   21.808   59.933   30.617   81.891   31.069   7.3572   2.0194   8.6462   1.8524 -1.289011 2.740369 
1 1 1   28    4   20 o   6.8107   1.4252   51.127   20.837   55.173   29.098   46.868   29.853   7.0573   1.9807   6.5641   2.0497 0.4932513 2.850331 
1 1 1   28    4   21 o   6.8533   1.0667   51.269   14.269   59.701   20.102   42.706   20.257   7.4617   1.3984   6.2450   1.6112 1.216700 2.133416 
1 1 1   28    4   22 o   8.5202   0.8924   75.539   15.170   71.587   21.793   79.254   21.130   8.2902   1.3144   8.7502   1.2074 -0.4600010 1.784773 
1 1 1   28    4   23 o   5.7721   1.1595   36.481   14.075   41.855   20.309   31.515   19.523   6.1513   1.6261   5.3929   1.6533 0.7584682 2.318942 
1 1 1   28    4   24 o   7.6606   0.9889   62.965   14.767   54.498   20.610   71.896   21.168   7.0359   1.5099   8.2852   1.2775 -1.249282 1.977773 
1 1 1   28    4   25 o   2.6177   0.8722 -17.6682   11.950 -24.6915   17.122 -10.9982   16.686   2.4362   1.1749   2.7993   1.2893 -0.3630872 1.744366 
1 1 1   28    4   26 o   5.1362   0.9910   24.315   13.297  -6.0585   18.725   55.215   18.886   3.1719   1.4230   7.1005   1.3796 -3.928613 1.981997 
1 1 1   28    4   27 o   4.8760   1.1538   25.522   13.254   27.994   19.007   23.181   18.491   5.0506   1.6424   4.7014   1.6210 0.3492084 2.307621 
1 1 1   28    4   28 o   4.4605   1.0467   17.270   12.917  -4.6858   18.679   37.393   17.882   3.1917   1.4273   5.7292   1.5313 -2.537560 2.093301 
1 1 1   28    4   29 o   4.5695   1.1296   22.461   12.871   17.517   18.502   27.097   17.918   4.2516   1.6002   4.8875   1.5948 -0.6358857 2.259244 
1 1 1   28    4   30 o   4.6300   1.0596   22.260   12.511   38.591   17.642   5.7378   17.745   5.7376   1.5150   3.5224   1.4819 2.215197 2.119267 
1 1 1   28    4   31 o   6.7374   1.0027   53.076   13.398   35.915   19.073   69.793   18.824   5.4625   1.6254   8.0124   1.1747 -2.549922 2.005474 
1 1 1   28    4   32 o   2.1791   0.7623 -33.0067   11.758 -37.6988   15.381 -26.4105   18.237   1.9313   0.9650   2.4269   1.1804 -0.4955778 1.524598 
1 1 1   28    4   33 o   4.5346   1.1437   22.798   13.959   9.5201   19.647   36.334   19.838   3.7210   1.5620   5.3481   1.6710 -1.627078 2.287438 
1 1 1   28    4   34 o   4.2442   1.1012   16.823   13.908  -2.6636   19.493   37.028   19.849   3.1638   1.4326   5.3245   1.6728 -2.160706 2.202434 
1 1 1   28    5    0 o   17.383   0.5491  304.348   19.070  314.782   26.687  293.462   27.259   17.691   0.7542   17.075   0.7982 0.6154995 1.098186 
1 1 1   28    5    1 o   4.3695   1.0615   17.484   11.481   23.639   15.997   10.946   16.487   4.8159   1.4999   3.9231   1.5025 0.8927910 2.122992 
1 1 1   28    5    2 o   15.729   0.5713  249.798   17.845  213.739   25.025  287.105   25.454   14.564   0.8591   16.894   0.7533 -2.330336 1.142632 
1 1 1   28    5    3 o   15.015   0.5821  227.101   17.476  230.687   24.602  223.448   24.830   15.136   0.8127   14.894   0.8336 0.2420416 1.164202 
1 1 1   28    5    4 o   21.193   0.5450  452.034   23.096  442.497   32.632  461.607   32.693   20.968   0.7782   21.418   0.7632 -0.4505939 1.089969 
1 1 1   28    5    5 o   18.825   0.5568  356.945   20.945  375.565   29.671  338.449   29.572   19.318   0.7680   18.332   0.8065 0.9853954 1.113692 
1 1 1   28    5    6 o   13.513   0.6242  185.102   16.746  160.037   23.736  209.940   23.628   12.589   0.9427   14.436   0.8184 -1.847032 1.248366 
1 1 1   28    5    7 o   9.8261   0.7603   99.193   14.594   74.977   20.612  123.541   20.668   8.5906   1.1997   11.062   0.9342 -2.470891 1.520507 
1 1 1   28    5    8 o   19.563   0.5579  385.282   21.824  376.615   30.586  394.272   31.150   19.339   0.7908   19.788   0.7871 -0.4487934 1.115748 
1 1 1   28    5    9 o   6.6077   1.1456   48.759   15.372   30.953   25.685   58.696   19.188   5.6230   1.9113   7.5924   1.2636 -1.969403 2.291231 
1 1 1   28    5   10 o   18.895   0.7887  362.498   29.776  377.185   41.863  347.458   42.362   19.290   1.0851   18.500   1.1449 0.7898617 1.577421 
1 1 1   28    5   11 o   21.099   0.7770  451.503   32.783  439.065   46.082  464.249   46.648   20.803   1.1076   21.396   1.0901 -0.5930996 1.554068 
1 1 1   28    5   12 o   15.298   0.8059  237.755   24.651  229.549   34.557  246.257   35.175   15.027   1.1498   15.569   1.1297 -0.5416842 1.611894 
1 1 1   28    5   13 o   4.3912   1.2417   8.3643   17.102  -3.7343   23.937   20.980   24.443   3.7999   1.6609   4.9826   1.8463 -1.182681 2.483477 
1 1 1   28    5   14 o   13.625   0.8605  188.986   23.407  205.281   33.805  173.979   32.442   14.194   1.1908   13.056   1.2424 1.137593 1.720930 
1 1 1   28    5   15 o   7.4318   1.2956   60.153   19.345   47.547   27.357   72.760   27.358   6.6436   1.9387   8.2201   1.7194 -1.576574 2.591272 
1 1 1   28    5   16 o   3.9629   1.2263  -4.3635   18.572  -9.5087   25.910   1.0733   26.634   3.7463   1.6778   4.1794   1.7890 -0.4330542 2.452619 
1 1 1   28    5   17 o   12.160   1.0141  152.732   24.593  138.534   34.457  167.476   35.111   11.569   1.4892   12.751   1.3768 -1.182631 2.028116 
1 1 1   28    5   18 o   9.0353   1.2887   94.477   22.983  137.881   31.361   44.119   33.780   11.565   1.3558   6.5055   2.1920 5.059541 2.577414 
1 1 1   28    5   19 f   7.0618   1.4087   54.617   20.970   44.088   29.098   65.993   30.247   6.4055   2.0270   7.7181   1.9568 -1.312562 2.817404 
1 1 1   28    5   20 o   6.9345   1.4518   53.049   21.624   59.503   31.132   47.033   30.057   7.3012   2.0486   6.5677   2.0577 0.7335839 2.903586 
1 1 1   28    5   21 o   9.6626   0.8019   96.613   15.393  106.980   21.499   85.708   22.050   10.216   1.0522   9.1087   1.2104 1.107699 1.603762 
1 1 1   28    5   22 o   10.001   0.7880  103.609   15.462   79.666   21.487  129.324   22.268   8.7652   1.2257   11.237   0.9908 -2.472114 1.576098 
1 1 1   28    5   23 o   7.6953   0.9704   63.404   14.505   54.527   20.567   72.189   20.460   7.0584   1.5030   8.3321   1.2278 -1.273736 1.940729 
1 1 1   28    5   24 o   7.7553   0.9717   64.319   14.743   59.630   20.492   69.350   21.227   7.3885   1.4385   8.1222   1.3067 -0.7336283 1.943416 
1 1 1   28    5   25 o   3.7525   1.0757   7.9163   12.581   5.7279   17.379   10.326   18.238   3.5953   1.4859   3.9097   1.5558 -0.3143909 2.151370 
1 1 1   28    5   26 o   8.4174   0.8675   74.605   14.604   75.155   20.614   74.051   20.692   8.4510   1.2196   8.3838   1.2341 0.6723309E-01 1.735051 
1 1 1   28    5   27 o   4.8834   1.1433   25.795   13.073   29.408   18.488   22.181   18.488   5.1404   1.6143   4.6264   1.6194 0.5139165 2.286628 
1 1 1   28    5   28 o   11.534   0.7048  139.099   16.233  143.391   22.575  134.504   23.360   11.736   0.9618   11.333   1.0306 0.4026022 1.409664 
1 1 1   28    5   29 o   13.441   0.6502  188.680   17.460  177.582   24.267  200.591   25.140   13.023   0.9317   13.858   0.9071 -0.8342199 1.300309 
1 1 1   28    5   30 o   6.1018   1.0262   43.788   13.213   60.649   18.265   25.277   19.138   7.4680   1.2229   4.7356   1.6483 2.732368 2.052386 
1 1 1   28    5   31 o   2.9445   0.9386 -14.0366   12.383 -31.3297   16.388   8.9748   18.904   2.1599   1.0644   3.7291   1.5462 -1.569167 1.877128 
1 1 1   28    5   32 o   4.4398   1.1123   22.119   13.158   31.815   17.600   9.8347   19.811   5.1046   1.5706   3.7749   1.5754 1.329704 2.224557 
1 1 1   28    5   33 o   3.7780   1.0492   6.5627   13.488   28.789   19.076 -15.6590   19.075   4.8120   1.6471   2.7441   1.3003 2.067950 2.098480 
1 1 1   28    6    0 o   17.137   0.5535  295.549   18.955  280.587   26.654  310.857   26.962   16.696   0.7982   17.578   0.7669 -0.8819408 1.106966 
1 1 1   28    6    1 o   27.710   0.5453  772.392   30.214  748.056   42.391  797.523   43.077   27.265   0.7774   28.154   0.7650 -0.8898163 1.090672 
1 1 1   28    6    2 o   18.269   0.5511  336.767   20.079  362.499   28.201  310.311   28.595   18.984   0.7428   17.554   0.8145 1.429935 1.102296 
1 1 1   28    6    3 o   4.4460   1.0505   17.276   11.766   5.3731   16.507   29.570   16.776   3.5877   1.4615   5.3043   1.5093 -1.716584 2.100932 
1 1 1   28    6    4 o   24.762   0.5456  617.183   27.016  629.381   38.199  604.975   38.214   25.008   0.7637   24.515   0.7794 0.4928761 1.091210 
1 1 1   28    6    5 o   23.137   0.5464  539.204   25.258  512.574   35.761  565.717   35.681   22.562   0.7925   23.711   0.7524 -1.148783 1.092767 
1 1 1   28    6    6 o   17.494   0.5616  308.223   19.649  311.556   27.680  304.836   27.897   17.591   0.7868   17.398   0.8017 0.1930103 1.123286 
1 1 1   28    6    7 o   7.7771   0.8766   62.425   13.228   53.208   18.402   72.281   19.029   7.1123   1.3429   8.4420   1.1270 -1.329726 1.753154 
1 1 1   28    6    8 o   23.465   0.5509  554.401   25.855  554.738   36.690  554.069   36.440   23.472   0.7816   23.458   0.7767 0.1315117E-01 1.101882 
1 1 1   28    6    9 o   7.5400   1.0642   59.341   15.155   64.520   24.525   56.142   19.275   7.7781   1.6288   7.3019   1.3702 0.4761505 2.128437 
1 1 1   28    6   10 f   15.836   0.8214  255.206   25.896  225.586   36.372  285.658   36.879   14.890   1.2214   16.783   1.0987 -1.893209 1.642822 
1 1 1   28    6   11 o   15.386   0.8390  241.398   25.545  198.567   35.577  286.978   36.702   13.954   1.2748   16.819   1.0911 -2.864962 1.677977 
1 1 1   28    6   12 o   11.867   0.9389  144.632   22.183  157.294   31.003  131.350   31.753   12.417   1.2484   11.318   1.4028 1.099496 1.877875 
1 1 1   28    6   13 o   7.7580   1.2299   64.648   18.739   80.931   27.178   49.894   25.872   8.7194   1.6181   6.7966   1.8525 1.922721 2.459704 
1 1 1   28    6   14 o   18.056   0.8055  331.756   29.089  327.612   40.982  335.964   41.296   17.942   1.1421   18.171   1.1363 -0.2288609 1.611091 
1 1 1   28    6   15 o   5.1750   1.3371   23.776   18.020   25.332   25.876   22.311   25.109   5.2756   1.9085   5.0745   1.8731 0.2011189 2.674114 
1 1 1   28    6   16 o   10.539   1.0990  115.549   23.097  123.608   32.355  107.174   32.983   10.933   1.4797   10.146   1.6254 0.7872362 2.198063 
1 1 1   28    6   17 o   10.365   1.1934  115.064   23.816   95.921   34.137  133.218   33.243   9.3833   1.8845   11.347   1.4648 -1.963856 2.386816 
1 1 1   28    6   18 o   7.3682   1.4335   60.019   21.772   60.850   31.509   59.260   30.118   7.4126   2.0543   7.3239   1.9999 0.8868361E-01 2.866958 
1 1 1   28    6   19 o   14.153   0.9662  207.493   27.139  240.438   38.914  176.296   37.868   15.279   1.2734   13.026   1.4535 2.252986 1.932464 
1 1 1   28    6   20 o   8.8315   1.0883   81.284   17.507   78.148   21.137   88.136   31.241   8.7084   1.2136   8.9545   1.8068 -0.2460299 2.176503 
1 1 1   28    6   21 o   6.9070   1.0614   51.946   14.247   54.984   20.219   48.950   20.079   7.1213   1.4684   6.6926   1.5330 0.4287453 2.122849 
1 1 1   28    6   22 o   4.5522   1.1592   19.274   13.632   23.946   18.927   14.237   19.651   4.8457   1.6407   4.2588   1.6381 0.5868449 2.318475 
1 1 1   28    6   23 o   3.0716   0.9800  -7.6177   12.759  -7.1436   17.637  -8.1382   18.480   3.0498   1.3735   3.0934   1.3984 -0.4362202E-01 1.960094 
1 1 1   28    6   24 f   9.4518   0.8118   93.080   15.325   95.983   21.382   90.013   21.977   9.6150   1.1119   9.2886   1.1830 0.3264093 1.623524 
1 1 1   28    6   25 o   7.1115   1.0271   55.825   14.114   49.403   19.933   62.283   19.988   6.6592   1.5290   7.5638   1.3718 -0.9045649 2.054175 
1 1 1   28    6   26 o   10.974   0.7269  125.269   15.888  138.336   22.530  112.343   22.407   11.565   0.9741   10.383   1.0791 1.182032 1.453703 
1 1 1   28    6   27 o   6.5937   1.0504   49.200   13.661   36.902   19.219   61.758   19.422   5.6892   1.6143   7.4983   1.3445 -1.809112 2.100847 
1 1 1   28    6   28 o   8.9573   0.8095   85.645   14.215  105.968   20.363   66.326   19.854   10.057   1.0124   7.8575   1.2634 2.199555 1.618955 
1 1 1   28    6   29 o   3.3328   1.0088   2.5286   12.065  -1.5763   16.991   6.7029   17.135   3.1300   1.3826   3.5356   1.4695 -0.4056635 2.017669 
1 1 1   28    6   30 o   3.5360   1.0142   6.1864   11.669  -3.2807   16.044   16.820   17.004   2.9633   1.3242   4.1087   1.5365 -1.145348 2.028338 
1 1 1   28    6   31 o   4.3355   1.1375   19.762   13.022   16.799   17.175   23.769   19.971   4.0755   1.5400   4.5955   1.6745 -0.5200019 2.274982 
1 1 1   28    6   32 o   5.0013   0.9894   28.726   13.242   53.636   17.553  -4.1790   20.174   6.7901   1.3401   3.2124   1.4558 3.577668 1.978725 
1 1 1   28    6   33 o   4.3549   1.0385   13.878   14.013   45.424   19.754 -18.0693   19.880   5.9721   1.6150   2.7378   1.3058 3.234273 2.076905 
1 1 1   28    7    0 o   12.041   0.6248  146.867   14.974  159.324   20.847  133.592   21.521   12.577   0.8288   11.505   0.9353 1.071647 1.249671 
1 1 1   28    7    1 o   4.0904   1.0685   13.648   11.567   12.831   16.405   14.456   16.311   4.0384   1.5094   4.1424   1.5127 -0.1040220 2.136927 
1 1 1   28    7    2 o   10.977   0.6660  122.203   14.536  136.063   20.442  108.027   20.674   11.616   0.8799   10.338   0.9999 1.278210 1.331951 
1 1 1   28    7    3 o   20.633   0.5442  428.979   22.421  456.215   31.667  401.599   31.750   21.295   0.7435   19.971   0.7949 1.323847 1.088434 
1 1 1   28    7    4 o   14.783   0.5877  220.201   17.376  221.648   24.582  218.757   24.565   14.832   0.8287   14.734   0.8336 0.9770203E-01 1.175407 
1 1 1   28    7    5 o   12.932   0.6248  168.745   16.150  162.918   22.888  174.522   22.790   12.707   0.9006   13.156   0.8661 -0.4491520 1.249522 
1 1 1   28    7    6 o   15.051   0.5884  228.329   17.710  224.119   25.082  232.515   25.008   14.912   0.8410   15.191   0.8231 -0.2792673 1.176805 
1 1 1   28    7    7 o   16.598   0.5788  278.183   19.135  308.824   27.166  248.010   26.958   17.514   0.7755   15.683   0.8595 1.830980 1.157659 
1 1 1   28    7    8 o   9.8234   0.7390   97.838   14.488   90.499   20.476  105.197   20.504   9.4494   1.0835   10.197   1.0053 -0.7479372 1.478033 
1 1 1   28    7    9 o   16.840   0.7272  299.019   22.781  251.627   38.456  324.643   28.276   15.726   1.2227   17.953   0.7875 -2.226844 1.454340 
1 1 1   28    7   10 o   30.686   0.8001  956.065   49.102  944.047   69.235  968.226   69.648   30.490   1.1354   30.881   1.1277 -0.3911591 1.600237 
1 1 1   28    7   11 o   8.8448   1.1510   83.537   19.643  101.439   27.471   64.806   28.100   9.9519   1.3802   7.7378   1.8422 2.214090 2.301901 
1 1 1   28    7   12 f   4.3663   1.2496   9.4509   16.984   12.480   23.632   6.2153   24.426   4.4871   1.7756   4.2455   1.7587 0.2415538 2.499136 
1 1 1   28    7   13 o   8.3085   1.1971   76.180   19.710  112.132   27.659   39.085   28.096   10.468   1.3212   6.1493   1.9966 4.318543 2.394148 
1 1 1   28    7   14 f   16.780   0.8282  287.839   27.618  249.442   38.833  327.136   39.286   15.624   1.2427   17.935   1.0952 -2.311401 1.656468 
1 1 1   28    7   15 o   6.4423   1.2241   44.851   18.065   14.189   26.659   70.882   24.564   4.7408   1.8827   8.1438   1.5650 -3.402968 2.448249 
1 1 1   28    7   16 o   20.991   0.8316  450.287   34.907  451.731   48.971  448.795   49.769   21.030   1.1643   20.953   1.1877 0.7736778E-01 1.663176 
1 1 1   28    7   17 o   11.370   1.1096  137.072   24.017  103.418   33.479  172.756   34.474   9.7858   1.7760   12.954   1.3306 -3.168219 2.219202 
1 1 1   28    7   18 o   14.063   0.9552  204.348   26.843  197.125   38.249  211.357   37.680   13.806   1.3852   14.319   1.3157 -0.5128403 1.910490 
1 1 1   28    7   19 o   7.3550   1.4257   60.215   21.610   63.634   30.855   56.924   30.274   7.5533   2.0080   7.1567   2.0244 0.3965950 2.851363 
1 1 1   28    7   20 o   12.784   0.8779  168.280   20.460  167.313   24.370  170.589   37.659   12.808   0.9514   12.759   1.4758 0.4905224E-01 1.755841 
1 1 1   28    7   21 o   3.5741   1.0557   2.9144   12.841  -3.9571   18.190   9.7412   18.130   3.2410   1.4312   3.9072   1.5523 -0.6662385 2.111395 
1 1 1   28    7   22 o   4.5466   1.0896   16.741   13.275  -0.8188   18.417   35.730   19.152   3.3905   1.4697   5.7026   1.6091 -2.312061 2.179295 
1 1 1   28    7   23 o   3.5176   1.0543   2.4191   12.925  -1.3472   18.787   5.8034   17.808   3.3883   1.4765   3.6468   1.5054 -0.2584629 2.108633 
1 1 1   28    7   24 o   13.619   0.6571  190.536   17.896  193.072   25.525  188.085   25.098   13.708   0.9310   13.531   0.9274 0.1767712 1.314123 
1 1 1   28    7   25 o   6.8571   1.0200   53.863   14.152   25.935   20.389   79.829   19.659   4.9651   1.7028   8.7491   1.1235 -3.784019 2.040004 
1 1 1   28    7   26 o   9.1146   0.8084   87.176   14.728   83.812   20.827   90.541   20.830   8.9300   1.1661   9.2991   1.1200 -0.3690939 1.616850 
1 1 1   28    7   27 o   4.6996   1.1231   23.249   12.926   14.889   18.497   31.226   18.070   4.1427   1.5903   5.2565   1.5862 -1.113853 2.246109 
1 1 1   28    7   28 o   3.3091   0.9591  -3.1255   11.887   18.296   16.740 -24.9126   16.882   4.2441   1.5351   2.3742   1.1503 1.869937 1.918247 
1 1 1   28    7   29 o   4.4707   1.1009   21.422   12.381   28.443   17.420   14.254   17.600   4.9557   1.5684   3.9856   1.5454 0.9701385 2.201876 
1 1 1   28    7   30 o   6.0257   0.9574   41.601   12.944   12.041   18.141   72.260   18.475   3.8647   1.5471   8.1867   1.1284 -4.321996 1.914863 
1 1 1   28    7   31 o   3.7406   1.0833   9.9570   12.885   6.2461   17.293   14.588   19.319   3.4655   1.4607   4.0157   1.6002 -0.5502069 2.166635 
1 1 1   28    7   32 o   3.5848   1.0445   8.3280   12.601   15.961   16.497  -2.3646   19.525   3.9466   1.5049   3.2231   1.4490 0.7235341 2.089092 
1 1 1   28    7   33 o   5.0581   1.1460   31.400   14.363   49.146   20.479   14.222   20.149   6.1853   1.6319   3.9310   1.6095 2.254305 2.292048 
1 1 1   28    8    0 o   19.998   0.5358  402.119   21.412  379.844   29.880  425.634   30.700   19.427   0.7690   20.569   0.7463 -1.141502 1.071588 
1 1 1   28    8    1 f   26.115   0.5435  686.497   28.381  691.338   39.788  681.483   40.495   26.211   0.7590   26.019   0.7782 0.1916542 1.087024 
1 1 1   28    8    2 o   13.994   0.5988  198.529   16.657  218.425   23.207  177.387   23.922   14.729   0.7878   13.260   0.9021 1.469536 1.197642 
1 1 1   28    8    3 o   11.294   0.6553  128.761   14.794  123.119   20.808  134.529   21.039   11.042   0.9422   11.546   0.9111 -0.5039244 1.310664 
1 1 1   28    8    4 o   5.4789   1.0655   31.728   12.165   37.487   17.104   25.833   17.305   5.9380   1.4522   5.0197   1.5595 0.9183111 2.130971 
1 1 1   28    8    5 o   6.6426   1.0062   46.722   12.972   42.227   18.100   51.470   18.602   6.3011   1.4642   6.9842   1.3806 -0.6831336 2.012452 
1 1 1   28    8    6 o   19.499   0.5548  382.991   21.620  401.912   30.677  364.322   30.473   19.981   0.7677   19.018   0.8012 0.9629593 1.109593 
1 1 1   28    8    7 o   18.778   0.5593  355.185   21.003  351.421   29.723  358.938   29.681   18.678   0.7957   18.879   0.7861 -0.2003384 1.118509 
1 1 1   28    8    8 o   9.1844   0.7680   85.564   14.088   91.145   19.991   80.058   19.855   9.4858   1.0538   8.8831   1.1176 0.6026812 1.536026 
1 1 1   28    8    9 o   10.987   0.8475  126.548   17.480  111.021   29.362  135.072   21.756   10.414   1.4098   11.561   0.9409 -1.147376 1.694944 
1 1 1   28    8   10 o   10.246   0.9804  107.483   19.846  130.576   28.813   86.636   27.376   11.312   1.2735   9.1806   1.4910 2.131748 1.960833 
1 1 1   28    8   11 o   12.067   0.9174  148.834   22.135  148.776   30.962  148.895   31.657   12.068   1.2829   12.067   1.3118 0.9927750E-03 1.834812 
1 1 1   28    8   12 o   9.1533   1.1424   88.569   20.144   67.671   28.023  110.916   28.978   7.9084   1.8108   10.398   1.3934 -2.489933 2.284804 
1 1 1   28    8   13 o   11.237   0.9711  129.715   21.727  114.878   30.473  145.055   30.985   10.568   1.4418   11.906   1.3013 -1.337960 1.942225 
1 1 1   28    8   14 o   13.943   0.8809  199.023   24.546  207.699   34.718  190.350   34.710   14.254   1.2178   13.632   1.2731 0.6220484 1.761757 
1 1 1   28    8   15 o   15.830   1.1964  256.182   37.876   0.0000   0.0000  256.182   37.876  ?   ?    15.830   1.1964      ?      ? 
1 1 1   28    8   16 o   28.653   0.8376  840.237   47.962  857.877   66.999  821.696   68.690   28.977   1.1561   28.330   1.2123 0.6475925 1.675198 
1 1 1   28    8   17 o   12.313   1.0418  156.556   25.177  119.483   34.277  199.990   37.102   10.696   1.6024   13.930   1.3318 -3.233857 2.083576 
1 1 1   28    8   18 o   6.2435   1.3015   35.917   20.687   74.773   29.613  -1.1171   28.910   8.2477   1.8418   4.2393   1.8395 4.008441 2.603065 
1 1 1   28    8   19 o   4.4182   1.2947   8.0406   18.742   5.9842   26.240   10.183   26.779   4.3114   1.8073   4.5251   1.8545 -0.2136707 2.589472 
1 1 1   28    8   20 o   6.9142   1.2681   44.783   17.035   29.361   20.271   81.852   31.428   5.2708   1.6944   8.5577   1.8870 -3.286949 2.536102 
1 1 1   28    8   21 o   6.4482   1.0439   44.881   14.128   22.714   19.721   68.252   20.249   4.7912   1.6728   8.1052   1.2492 -3.313985 2.087762 
1 1 1   28    8   22 f   10.700   0.7510  117.825   16.058  124.884   23.100  111.225   22.338   11.014   1.0487   10.386   1.0754 0.6273785 1.502066 
1 1 1   28    8   23 o   7.8446   0.9622   65.596   14.755   59.942   20.248   71.999   21.545   7.4145   1.4171   8.2747   1.3018 -0.8602405 1.924306 
1 1 1   28    8   24 o   12.102   0.6957  150.998   16.835  146.796   23.551  155.390   24.075   11.929   0.9871   12.276   0.9806 -0.3466921 1.391412 
1 1 1   28    8   25 o   3.3040   0.9819  -3.2536   12.209   14.013   17.246 -20.6043   17.288   4.0543   1.5405   2.5537   1.2179 1.500567 1.963781 
1 1 1   28    8   26 o   8.4140   0.8571   75.083   14.334   65.726   20.215   84.546   20.328   7.8561   1.2866   8.9718   1.1329 -1.115727 1.714280 
1 1 1   28    8   27 o   6.5731   1.0441   48.904   13.391   47.810   18.855   50.017   19.021   6.4938   1.4841   6.6525   1.4689 -0.1586380 2.088124 
1 1 1   28    8   28 o   6.0658   0.9948   41.513   13.292   68.715   19.083   15.878   18.525   7.9885   1.1944   4.1431   1.5912 3.845374 1.989629 
1 1 1   28    8   29 o   4.0879   1.0969   16.026   12.366   17.832   17.688   14.300   17.295   4.2075   1.5684   3.9683   1.5339 0.2392449 2.193736 
1 1 1   28    8   30 o   5.3004   1.1300   33.685   13.077   38.195   18.298   28.976   18.697   5.6473   1.5656   4.9534   1.6298 0.6938572 2.259924 
1 1 1   28    8   31 f   4.0048   0.9859   2.8515   12.744 -26.1448   16.993   40.122   19.266   2.3155   1.1291   5.6941   1.6164 -3.378614 1.971731 
1 1 1   28    8   32 o   4.6925   0.9656   23.577   12.852   48.984   16.962 -10.6683   19.693   6.4403   1.3595   2.9448   1.3716 3.495538 1.931203 
1 1 1   28    8   33 o   3.8029   1.0157   5.5189   13.291   33.111   18.585 -23.3688   19.016   5.0776   1.6214   2.5282   1.2239 2.549414 2.031454 
1 1 1   28    9    0 o   9.1421   0.7360   84.961   13.359   73.212   18.884   96.731   18.900   8.4990   1.1110   9.7852   0.9658 -1.286217 1.472046 
1 1 1   28    9    1 o   9.6083   0.7220   93.502   13.856   96.935   19.352   89.890   19.847   9.7930   0.9880   9.4235   1.0531 0.3694296 1.444011 
1 1 1   28    9    2 o   14.007   0.5959  197.555   16.624  173.900   23.066  223.125   23.981   13.131   0.8783   14.884   0.8056 -1.752832 1.191823 
1 1 1   28    9    3 o   7.6529   0.8868   61.134   12.973   46.037   18.145   76.920   18.555   6.5905   1.4186   8.7154   1.0645 -2.124901 1.773589 
1 1 1   28    9    4 o   11.783   0.6539  140.293   15.326  121.849   21.385  159.768   21.974   10.980   0.9738   12.586   0.8730 -1.606015 1.307826 
1 1 1   28    9    5 o   4.7803   1.1080   22.331   12.375   16.919   17.301   28.000   17.708   4.3670   1.5629   5.1937   1.5709 -0.8266778 2.215954 
1 1 1   28    9    6 o   6.6683   0.9883   46.875   12.997   56.683   18.212   36.695   18.555   7.4649   1.2199   5.8716   1.5553 1.593283 1.976611 
1 1 1   28    9    7 o   16.958   0.5774  291.254   19.465  256.920   27.717  324.671   27.344   15.959   0.8684   17.958   0.7613 -1.999357 1.154875 
1 1 1   28    9    8 o   10.413   0.8740  114.639   16.964   97.703   28.622  123.809   21.062   9.7595   1.4664   11.067   0.9516 -1.307532 1.748065 
1 1 1   28    9    9 f   2.6847   0.9046 -28.6253   12.833  -9.4689   20.900 -40.2191   16.259   3.3251   1.4966   2.0443   1.0167 1.280846 1.809258 
1 1 1   28    9   10 o   12.620   0.8699  162.161   21.894  179.840   31.610  145.861   30.353   13.288   1.1895   11.952   1.2698 1.336135 1.739886 
1 1 1   28    9   11 o   11.069   0.9915  127.027   21.678  106.878   31.124  146.011   30.211   10.181   1.5285   11.957   1.2633 -1.776003 1.982948 
1 1 1   28    9   12 o   12.061   0.9343  149.527   22.289  123.247   31.200  176.918   31.853   10.951   1.4245   13.170   1.2093 -2.219216 1.868609 
1 1 1   28    9   13 o   6.1063   1.3400   38.692   18.975   21.744   27.490   54.117   26.225   5.1594   1.9486   7.0532   1.8398 -1.893811 2.679961 
1 1 1   28    9   14 o   8.6499   1.1925   80.367   20.086   60.536   28.320  100.441   28.492   7.4362   1.8978   9.8636   1.4443 -2.427355 2.384914 
1 1 1   28    9   15 f   13.380   1.2719  183.650   34.037   0.0000   0.0000  183.650   34.037  ?   ?    13.380   1.2719      ?      ? 
1 1 1   28    9   16 o   11.810   1.0334  145.676   24.152  166.623   33.819  123.873   34.503   12.719   1.3294   10.901   1.5826 1.818249 2.066849 
1 1 1   28    9   17 o   13.584   0.9668  190.723   26.266  192.199   37.329  189.276   36.965   13.635   1.3688   13.532   1.3658 0.1031084 1.933654 
1 1 1   28    9   18 o   9.2024   1.2413   92.904   22.074   53.846   30.526  135.715   31.958   6.9706   2.0518   11.434   1.3975 -4.463721 2.482520 
1 1 1   28    9   19 o   8.1372   1.3198   73.477   21.318   52.803   29.367   96.510   30.996   6.8719   2.0096   9.4026   1.7113 -2.530649 2.639521 
1 1 1   28    9   20 o   11.126   1.1551  158.877   19.992  190.690   23.883   84.401   36.542   13.684   0.8727   8.5688   2.1389 5.114788 2.310125 
1 1 1   28    9   21 o   12.709   0.6669  165.254   16.949  168.838   23.973  161.673   23.966   12.850   0.9328   12.568   0.9534 0.2818222 1.333845 
1 1 1   28    9   22 o   7.6109   1.0050   63.437   14.729   45.348   20.889   81.324   20.772   6.3768   1.6313   8.8449   1.1742 -2.468093 2.009920 
1 1 1   28    9   23 o   6.5164   1.0256   47.046   14.154   19.837   19.925   74.766   20.111   4.5729   1.6716   8.4599   1.1886 -3.887072 2.051100 
1 1 1   28    9   24 o   7.0501   0.9990   55.516   13.849   30.877   19.452   80.848   19.723   5.2925   1.6549   8.8078   1.1196 -3.515336 1.998054 
1 1 1   28    9   25 o   6.3004   0.8882   42.781   13.379   90.173   19.076  -3.0994   18.769   9.3172   1.0237   3.2836   1.4517 6.033607 1.776302 
1 1 1   28    9   26 o   5.9846   1.0853   40.896   13.665   56.647   19.263   24.941   19.388   7.1440   1.3983   4.8253   1.6601 2.318742 2.170521 
1 1 1   28    9   27 o   8.0518   0.9334   72.594   14.217   90.711   19.842   53.484   20.379   9.2734   1.0698   6.8303   1.5298 2.443190 1.866790 
1 1 1   28    9   28 o   5.5396   1.0973   36.093   13.021   25.805   18.560   46.067   18.273   4.7752   1.6247   6.3041   1.4754 -1.528847 2.194661 
1 1 1   28    9   29 o   5.0061   1.0909   28.556   12.670   40.921   18.032   16.499   17.806   5.8934   1.5200   4.1189   1.5652 1.774471 2.181796 
1 1 1   28    9   30 o   5.5019   1.0655   35.466   12.776   20.691   17.576   52.021   18.604   4.3409   1.5725   6.6628   1.4383 -2.321956 2.131061 
1 1 1   28    9   31 o   4.3096   1.1307   19.175   13.194   11.120   17.647   29.387   19.869   3.7193   1.5127   4.8998   1.6809 -1.180504 2.261302 
1 1 1   28    9   32 o   4.7218   1.1361   26.735   12.889   20.109   17.086   35.484   19.635   4.1929   1.5456   5.2508   1.6655 -1.057866 2.272156 
1 1 1   28   10    0 o   6.8355   0.9129   49.064   12.114   56.825   16.797   40.654   17.486   7.4859   1.1219   6.1850   1.4404 1.300853 1.825787 
1 1 1   28   10    1 o   5.6836   1.1992   31.998   13.728   29.010   16.364   39.099   25.226   5.2512   1.4894   6.1159   1.8800 -0.8646498 2.398492 
1 1 1   28   10    2 o   19.538   0.7060  397.267   25.082  414.843   30.190  358.097   45.068   20.304   0.7434   18.771   1.2005 1.533119 1.412019 
1 1 1   28   10    3 o   12.174   0.8016  150.832   18.019  151.597   21.706  149.138   32.315   12.258   0.8854   12.090   1.3365 0.1681137 1.603141 
1 1 1   28   10    4 o   19.290   0.5494  374.814   21.186  385.037   29.875  364.473   30.048   19.557   0.7638   19.023   0.7898 0.5338097 1.098708 
1 1 1   28   10    5 o   16.717   0.5695  281.588   19.040  277.052   26.905  286.139   26.948   16.582   0.8113   16.853   0.7995 -0.2715969 1.139024 
1 1 1   28   10    6 o   7.8057   0.8845   63.445   13.319   52.646   18.875   74.155   18.798   7.0606   1.3861   8.5507   1.0992 -1.490099 1.769080 
1 1 1   28   10    7 o   14.402   0.6060  209.945   17.360  235.693   24.594  184.377   24.507   15.293   0.8041   13.511   0.9069 1.781098 1.212050 
1 1 1   28   10    8 o   11.138   0.8515  131.629   17.713  109.894   29.563  143.802   22.124   10.350   1.4282   11.927   0.9275 -1.576893 1.702909 
1 1 1   28   10    9 o   14.209   0.7484  209.760   19.985  189.700   33.824  220.520   24.772   13.636   1.2402   14.782   0.8379 -1.145861 1.496760 
1 1 1   28   10   10 o   5.9655   1.3147   36.985   17.575   44.614   24.884   29.392   24.826   6.4483   1.8394   5.4827   1.8790 0.9655919 2.629424 
1 1 1   28   10   11 o   10.790   0.9870  120.556   20.989  143.583   29.689   97.547   29.678   11.857   1.2520   9.7235   1.5261 2.133175 1.973937 
1 1 1   28   10   12 o   13.389   0.8790  183.320   23.536  185.380   33.205  181.241   33.365   13.467   1.2329   13.311   1.2533 0.1560316 1.758054 
1 1 1   28   10   13 o   10.051   1.0366  104.389   20.832  106.895   29.433  101.872   29.489   10.176   1.4462   9.9253   1.4856 0.2505074 2.073275 
1 1 1   28   10   14 o   11.320   0.9734  132.009   22.028  136.806   31.213  127.250   31.091   11.530   1.3536   11.109   1.3993 0.4207802 1.946851 
1 1 1   28   10   15 o   15.877   0.8644  255.205   27.447   0.0000   0.0000  255.205   27.447  ?   ?    15.877   0.8644      ?      ? 
1 1 1   28   10   16 o   11.406   1.0700  135.973   24.124  160.974   34.429  111.858   33.814   12.479   1.3795   10.334   1.6360 2.144806 2.140000 
1 1 1   28   10   17 o   3.5670   1.1279 -17.7414   18.236   6.9488   24.049 -51.1405   27.971   4.2141   1.7453   2.9198   1.4291 1.294327 2.255744 
1 1 1   28   10   18 o   6.3225   1.3774   41.927   20.566   19.410   29.172   64.179   28.999   5.0649   1.9825   7.5801   1.9128 -2.515213 2.754829 
1 1 1   28   10   19 o   10.086   1.1817  112.301   22.595  138.956   31.416   83.736   32.523   11.538   1.3614   8.6330   1.9319 2.905391 2.363347 
1 1 1   28   10   20 o   8.0747   1.1700   83.659   17.321  103.800   20.916   39.702   30.899   10.052   1.0404   6.0976   2.0959 3.954241 2.339952 
1 1 1   28   10   21 o   7.4140   1.0032   61.038   14.316   38.367   20.479   82.704   20.020   5.8851   1.6651   8.9429   1.1193 -3.057735 2.006364 
1 1 1   28   10   22 o   4.6015   1.1364   21.225   12.878   22.397   18.236   20.058   18.189   4.6825   1.6101   4.5204   1.6041 0.1621118 2.272815 
1 1 1   28   10   23 o   9.2032   0.8257   89.538   14.953   73.375   21.466  104.776   20.842   8.3444   1.2862   10.062   1.0357 -1.717649 1.651380 
1 1 1   28   10   24 o   10.276   0.7605  110.215   15.472  129.576   22.145   91.749   21.627   11.191   0.9894   9.3602   1.1553 1.830855 1.521026 
1 1 1   28   10   25 o   5.1515   1.0425   27.746   12.865   48.513   18.246   7.2162   18.142   6.6004   1.4240   3.7027   1.5229 2.897672 2.084988 
1 1 1   28   10   26 o   11.867   0.6954  148.179   16.293  123.555   23.264  171.882   22.824   10.844   1.0726   12.890   0.8854 -2.045545 1.390826 
1 1 1   28   10   27 o   7.3980   0.9558   61.421   13.643   75.563   19.346   47.431   19.242   8.4026   1.1512   6.3933   1.5260 2.009398 1.911548 
1 1 1   28   10   28 o   5.4317   1.0962   34.781   12.886   24.768   18.471   44.275   17.985   4.6941   1.6201   6.1693   1.4772 -1.475243 2.192446 
1 1 1   28   10   29 o   3.1562   0.9270  -4.1613   11.364   16.846   15.868 -26.2768   16.281   4.0517   1.4901   2.2607   1.1030 1.791005 1.853926 
1 1 1   28   10   30 o   4.3032   1.1332   18.031   13.564   7.4140   18.344   30.838   20.147   3.5836   1.5071   5.0229   1.6928 -1.439326 2.266488 
1 1 1   28   10   31 o   5.6363   1.1506   39.511   13.878   31.143   19.012   49.055   20.304   5.0041   1.6433   6.2685   1.6108 -1.264394 2.301145 
1 1 1   28   10   32 o   2.7730   0.9180 -15.7311   13.616 -40.5285   21.883  -0.0672   17.392   2.4313   1.2040   3.1147   1.3862 -0.6833613 1.836084 
1 1 1   28   11    0 o   7.9444   1.0887   72.702   15.239   82.550   18.298   50.411   27.531   9.0331   1.0129   6.8557   1.9275 2.177361 2.177381 
1 1 1   28   11    1 o   13.835   0.5833  192.973   16.132  195.497   22.558  190.332   23.079   13.930   0.8097   13.741   0.8398 0.1891041 1.166586 
1 1 1   28   11    2 o   8.1492   0.8420   69.747   13.064   83.172   18.065   55.029   18.915   9.0681   0.9961   7.2304   1.3579 1.837736 1.684053 
1 1 1   28   11    3 o   11.591   0.6650  137.467   15.004  100.390   20.981  176.279   21.466   9.9555   1.0537   13.227   0.8115 -3.271029 1.329989 
1 1 1   28   11    4 o   3.7425   1.0422   8.4165   11.490   10.375   16.163   6.4149   16.339   3.8560   1.4849   3.6291   1.4628 0.2268581 2.084386 
1 1 1   28   11    5 o   5.6970   0.9020   31.267   12.408  -1.4682   17.241   66.442   17.872   3.3016   1.4266   8.0923   1.1042 -4.790691 1.804012 
1 1 1   28   11    6 o   4.5176   1.0989   19.342   12.020   20.078   16.992   18.605   17.006   4.5704   1.5546   4.4648   1.5537 0.1056180 2.197896 
1 1 1   28   11    7 o   15.816   0.5813  252.463   18.371  240.152   25.958  264.818   26.004   15.427   0.8413   16.206   0.8023 -0.7795372 1.162546 
1 1 1   28   11    8 o   24.204   0.6738  596.550   30.914  580.963   52.547  604.800   38.231   23.913   1.0987   24.494   0.7804 -0.5811729 1.347656 
1 1 1   28   11    9 o   13.453   0.7941  195.634   19.540  151.680   33.075  219.197   24.217   12.167   1.3592   14.739   0.8215 -2.572064 1.588189 
1 1 1   28   11   10 o   10.214   1.0002  107.469   20.328   94.993   28.677  120.070   28.819   9.6006   1.4935   10.827   1.3309 -1.226236 2.000485 
1 1 1   28   11   11 o   15.017   0.8204  231.361   24.473  205.598   35.145  255.613   34.099   14.180   1.2393   15.854   1.0754 -1.674172 1.640841 
1 1 1   28   11   12 o   7.5304   1.2652   61.856   18.891   51.131   26.680   72.639   26.752   6.8520   1.8870   8.2087   1.6859 -1.356694 2.530403 
1 1 1   28   11   13 o   8.2593   1.1813   74.204   19.025   57.099   27.875   89.121   26.032   7.2213   1.9032   9.2973   1.4000 -2.075991 2.362636 
1 1 1   28   11   14 o   10.632   0.9832  116.307   20.864  127.291   30.380  106.501   28.704   11.111   1.3670   10.153   1.4136 0.9583645 1.966467 
1 1 1   28   11   15 o   6.0314   1.5728   39.336   19.168   0.0000   0.0000   39.336   19.168  ?   ?    6.0314   1.5728      ?      ? 
1 1 1   28   11   16 o   10.755   1.1138  124.155   22.915  145.822   31.821  100.816   33.025   11.879   1.3394   9.6314   1.7800 2.247343 2.227662 
1 1 1   28   11   17 o   17.748   0.8699  326.065   30.742  343.695   42.361  306.449   44.682   18.287   1.1582   17.208   1.2983 1.078751 1.739829 
1 1 1   28   11   18 o   4.5282   1.3007   7.9997   19.230   24.302   27.616  -7.3454   26.792   5.2143   1.9565   3.8421   1.7144 1.372221 2.601352 
1 1 1   28   11   19 o   10.270   1.1604  113.803   23.257  123.876   33.094  103.974   32.689   10.821   1.5292   9.7190   1.7459 1.101974 2.320867 
1 1 1   28   11   20 o   4.3186   1.2073   1.7680   15.361 -11.7082   18.339   33.445   28.117   2.9552   1.3576   5.6820   1.9967 -2.726841 2.414517 
1 1 1   28   11   21 o   9.4118   0.7953   91.890   14.968   92.446   21.381   91.356   20.961   9.4372   1.1328   9.3863   1.1166 0.5093384E-01 1.590575 
1 1 1   28   11   22 f   6.4910   1.0484   46.995   13.464   58.886   19.038   35.098   19.043   7.3684   1.3413   5.6136   1.6116 1.754750 2.096744 
1 1 1   28   11   23 o   6.9535   1.0175   53.784   14.031   75.833   19.981   32.335   19.707   8.5106   1.1739   5.3965   1.6622 3.114068 2.034928 
1 1 1   28   11   24 o   9.3643   0.7999   92.687   14.804  106.289   20.691   78.418   21.191   10.114   1.0229   8.6149   1.2299 1.498647 1.599715 
1 1 1   28   11   25 o   3.5053   1.0203   2.8570   12.353 -10.3097   17.683   15.407   17.263   2.8969   1.3317   4.1138   1.5463 -1.216902 2.040646 
1 1 1   28   11   26 o   3.8479   1.0770   9.8547   12.541   18.873   18.650   2.4123   16.943   4.3627   1.6135   3.3331   1.4268 1.029566 2.153907 
1 1 1   28   11   27 o   3.6293   1.0444   7.0443   12.592  -5.1383   18.963   16.653   16.841   3.1529   1.4217   4.1056   1.5303 -0.9527254 2.088818 
1 1 1   28   11   28 o   5.4993   1.1407   35.959   13.372   39.182   19.359   33.018   18.494   5.7219   1.6189   5.2767   1.6075 0.4452353 2.281435 
1 1 1   28   11   29 o   3.2926   1.0298   0.1891   13.030  -6.7338   22.534   3.6667   15.971   3.3319   1.5210   3.2533   1.3887 0.7863951E-01 2.059627 
1 1 1   28   11   30 o   4.2436   1.1485   16.168   15.440  -7.4390   24.255   32.250   20.020   3.3911   1.5591   5.0961   1.6869 -1.705048 2.297079 
1 1 1   28   11   31 o   4.5214   1.1173   14.023   14.566   50.218   23.255  -9.3437   18.684   6.1491   1.7854   2.8937   1.3438 3.255413 2.234658 
1 1 1   28   12    0 o   21.485   0.5533  465.776   23.702  452.069   34.614  477.876   32.523   21.180   0.8171   21.790   0.7463 -0.6100674 1.106645 
1 1 1   28   12    1 o   22.855   0.5390  525.559   24.626  502.460   34.394  549.859   35.277   22.338   0.7698   23.371   0.7547 -1.033026 1.078067 
1 1 1   28   12    2 o   5.2091   0.9647   25.971   11.827   3.8289   16.304   50.562   17.182   3.4799   1.4388   6.9383   1.2856 -3.458451 1.929461 
1 1 1   28   12    3 o   7.4419   0.8859   57.333   12.875   59.102   17.818   55.401   18.625   7.6254   1.1683   7.2585   1.3321 0.3669491 1.771842 
1 1 1   28   12    4 o   27.940   0.5542  786.683   30.960  764.245   43.751  809.190   43.817   27.538   0.7944   28.342   0.7730 -0.8039837 1.108404 
1 1 1   28   12    5 o   7.2360   0.9118   54.352   12.899   50.565   18.199   58.176   18.285   6.9152   1.3643   7.5568   1.2099 -0.6415720 1.823505 
1 1 1   28   12    6 o   9.9684   0.7274  101.651   14.276  122.577   20.259   81.011   20.121   11.010   0.9200   8.9264   1.1270 2.083981 1.454870 
1 1 1   28   12    7 o   4.4447   1.0911   15.403   14.203 -17.8679   24.476   32.292   17.439   3.3767   1.5575   5.5128   1.5285 -2.136168 2.182199 
1 1 1   28   12    8 o   13.662   0.7409  187.502   19.425  196.098   32.723  182.826   24.138   13.875   1.1792   13.449   0.8974 0.4258051 1.481870 
1 1 1   28   12    9 o   4.5697   1.2047   17.408   14.208   13.173   25.299   19.359   17.172   4.6211   1.8344   4.5182   1.5619 0.1028404 2.409304 
1 1 1   28   12   10 o   11.650   0.9548  142.048   21.578  103.616   30.574  180.189   30.458   10.006   1.5277   13.294   1.1456 -3.287509 1.909535 
1 1 1   28   12   11 o   17.641   0.7985  318.310   28.031  281.727   39.595  355.065   39.688   16.602   1.1924   18.680   1.0623 -2.077757 1.596997 
1 1 1   28   12   12 o   9.3183   1.1430   94.678   20.083   60.821   28.437  128.369   28.367   7.4485   1.9022   11.188   1.2678 -3.739618 2.285941 
1 1 1   28   12   13 o   9.9991   1.0671  105.274   20.690   90.255   29.043  120.750   29.482   9.1752   1.6430   10.823   1.3620 -1.647911 2.134127 
1 1 1   28   12   14 o   3.7004   1.1282  -8.5934   16.500 -30.0409   23.324   12.894   23.346   2.9411   1.4060   4.4596   1.7648 -1.518521 2.256399 
1 1 1   28   12   15 o   12.205   1.4846  155.045   36.239   0.0000   0.0000  155.045   36.239  ?   ?    12.205   1.4846      ?      ? 
1 1 1   28   12   16 o   13.326   0.9447  184.369   25.131  192.295   35.042  175.976   36.061   13.640   1.2846   13.013   1.3855 0.6261215 1.889415 
1 1 1   28   12   17 o   7.6876   1.3728   67.632   21.359   79.382   28.784   53.236   31.861   8.4840   1.7543   6.8912   2.1120 1.592764 2.745547 
1 1 1   28   12   18 o   10.380   1.1628  117.425   23.093   92.531   32.662  142.310   32.656   9.1082   1.8560   11.652   1.4012 -2.544300 2.325538 
1 1 1   28   12   19 o   11.016   0.8965  122.018   18.698  113.398   22.688  140.267   33.012   10.491   1.0813   11.541   1.4302 -1.050091 1.792982 
1 1 1   28   12   20 o   13.301   0.7950  176.545   19.936  163.960   24.077  203.983   35.552   12.641   0.9523   13.961   1.2732 -1.320058 1.589989 
1 1 1   28   12   21 o   3.8961   1.0862   10.558   12.537   7.2203   17.991   13.710   17.480   3.7251   1.5225   4.0670   1.5495 -0.3419709 2.172380 
1 1 1   28   12   22 o   6.1680   0.9700   41.764   14.380   0.8063   20.830   79.060   19.877   3.6311   1.5685   8.7049   1.1417 -5.073846 1.940002 
1 1 1   28   12   23 o   3.3161   1.0100  -4.5864   12.632   11.428   19.373 -16.4306   16.661   4.0242   1.6028   2.6079   1.2295 1.416312 2.020091 
1 1 1   28   12   24 o   6.2802   1.0458   45.103   13.580   28.468   20.015   59.292   18.485   5.0859   1.6869   7.4744   1.2366 -2.388472 2.091547 
1 1 1   28   12   25 o   5.6741   1.1819   39.009   14.714   24.559   25.369   46.334   18.061   4.9449   1.8709   6.4033   1.4447 -1.458393 2.363766 
1 1 1   28   12   26 o   5.4768   1.2123   35.979   14.575   30.788   25.201   38.587   17.866   5.2012   1.8832   5.7524   1.5273 -0.5512490 2.424643 
1 1 1   28   12   27 o   7.1434   1.1616   59.285   15.794   67.151   26.204   54.798   19.793   7.4122   1.7882   6.8747   1.4831 0.5375094 2.323221 
1 1 1   28   12   28 o   5.9868   1.1558   37.184   14.407   69.821   25.000   20.956   17.629   7.5896   1.6903   4.3841   1.5767 3.205435 2.311576 
1 1 1   28   12   29 o   2.4487   0.8442 -26.2081   12.865 -29.5106   21.136 -24.2643   16.215   2.6127   1.2707   2.2846   1.1116 0.3281140 1.688312 
1 1 1   28   12   30 o   2.9031   0.9385  -9.8646   12.598 -22.1827   17.442   3.5682   18.214   2.4400   1.1790   3.3663   1.4604 -0.9262555 1.876911 
1 1 1   28   12   31 o   5.5093   1.1464   39.112   13.826   48.682   19.571   29.579   19.534   6.1996   1.5752   4.8190   1.6659 1.380591 2.292715 
1 1 1   28   13    0 o   15.672   0.7267  255.003   20.963  232.096   36.967  265.861   25.450   15.098   1.2242   16.245   0.7833 -1.146796 1.453386 
1 1 1   28   13    1 o   4.5355   1.1933   15.231   13.437   23.111   24.824   11.964   15.981   5.1271   1.8671   3.9440   1.4867 1.183092 2.386661 
1 1 1   28   13    2 f   27.578   0.6980  785.468   35.747  726.550   62.340  814.331   43.633   26.726   1.1663   28.431   0.7674 -1.705120 1.396097 
1 1 1   28   13    3 o   3.9900   1.0340   11.428   11.494   21.816   16.082   0.5779   16.435   4.6614   1.5103   3.3185   1.4125 1.342869 2.067907 
1 1 1   28   13    4 o   19.322   0.5494  376.765   21.172  343.185   29.816  410.912   30.067   18.446   0.8082   20.197   0.7443 -1.751339 1.098742 
1 1 1   28   13    5 o   6.6217   0.9870   46.711   12.665   51.889   17.827   41.434   17.996   7.0152   1.3190   6.2281   1.4686 0.7871742 1.973952 
1 1 1   28   13    6 o   6.0834   1.2065   32.822   14.914   61.899   27.038   20.107   17.879   7.5597   1.8119   4.6071   1.5937 2.952590 2.413085 
1 1 1   28   13    7 o   14.433   0.7371  209.995   19.994  215.611   35.030  207.282   24.350   14.540   1.2046   14.326   0.8498 0.2131634 1.474219 
1 1 1   28   13    8 o   17.967   0.7277  345.089   24.221  275.973   40.491  383.603   30.226   16.433   1.2320   19.501   0.7750 -3.068359 1.455495 
1 1 1   28   13    9 f   18.499   0.6984  348.739   24.365  342.926   41.941  351.700   29.934   18.336   1.1437   18.662   0.8020 -0.3260746 1.396834 
1 1 1   28   13   10 o   6.2816   1.3023   42.131   17.564   50.203   25.291   34.611   24.410   6.7922   1.8234   5.7709   1.8598 1.021225 2.604591 
1 1 1   28   13   11 o   24.221   0.7701  597.826   37.305  599.016   52.910  596.650   52.606   24.245   1.0912   24.198   1.0870 0.4618645E-01 1.540187 
1 1 1   28   13   12 o   8.7676   1.1427   81.801   19.533   72.066   27.694   91.437   27.553   8.1411   1.7527   9.3941   1.4665 -1.252995 2.285321 
1 1 1   28   13   13 o   17.386   0.8051  309.404   27.971  295.764   39.628  322.948   39.487   16.995   1.1659   17.778   1.1106 -0.7831669 1.610164 
1 1 1   28   13   14 f   12.718   0.9078  166.992   23.015  182.855   32.631  151.288   32.467   13.338   1.2233   12.099   1.3418 1.239078 1.815671 
1 1 1   28   13   15 o   3.3805   1.5680 -19.1991   25.323   0.0000   0.0000 -19.1991   25.323  ?   ?    3.3805   1.5680      ?      ? 
1 1 1   28   13   16 o   12.748   1.0007  169.935   25.501  170.354   35.507  169.488   36.648   12.775   1.3898   12.722   1.4403 0.5230141E-01 2.001477 
1 1 1   28   13   17 o   5.9875   1.2851   34.450   19.162   5.3758   26.490   66.366   27.754   4.2761   1.8054   7.6989   1.8295 -3.422800 2.570287 
1 1 1   28   13   18 o   6.5876   1.5013   47.852   22.151   53.155   35.074   44.333   28.569   6.8563   2.2311   6.3190   2.0095 0.5373173 3.002596 
1 1 1   28   13   19 o   10.907   0.9262  119.076   19.236  107.420   23.390  143.434   33.813   10.177   1.1491   11.636   1.4529 -1.458915 1.852425 
1 1 1   28   13   20 o   6.3798   1.1981   38.026   16.520   15.615   20.521   79.296   27.848   4.3528   1.6740   8.4069   1.7144 -4.054026 2.396151 
1 1 1   28   13   21 o   4.2800   1.1917   13.009   14.291   18.376   24.724   10.316   17.513   4.7016   1.8293   3.8583   1.5280 0.8432746 2.383486 
1 1 1   28   13   22 o   8.6790   0.9753   76.762   16.234   93.658   28.104   68.301   19.887   9.3087   1.5095   8.0494   1.2353 1.259318 1.950591 
1 1 1   28   13   23 o   8.1054   1.1093   75.909   16.659   63.444   27.776   82.913   20.820   7.3400   1.8829   8.8708   1.1735 -1.530797 2.218647 
1 1 1   28   13   24 o   15.000   0.7604  239.343   21.428  226.330   36.600  246.130   26.432   14.554   1.2574   15.445   0.8557 -0.8914146 1.520899 
1 1 1   28   13   25 o   4.1605   1.1494   9.0016   13.886   30.554   23.779  -2.1516   17.106   5.1912   1.8350   3.1298   1.3847 2.061439 2.298817 
1 1 1   28   13   26 o   3.5433   1.0023   1.7128   12.096   22.321   17.991 -15.2883   16.341   4.5199   1.5963   2.5667   1.2124 1.953248 2.004519 
1 1 1   28   13   27 o   5.9439   1.0980   42.273   13.579   30.167   19.373   53.963   19.038   5.0574   1.6588   6.8304   1.4390 -1.772991 2.195951 
1 1 1   28   13   28 o   4.7513   1.1427   26.514   12.959   28.476   19.027   24.816   17.697   4.8833   1.6451   4.6194   1.5863 0.2639551 2.285315 
1 1 1   28   13   29 o   6.5527   1.0152   50.973   13.513   72.257   19.540   31.463   18.708   8.0555   1.2129   5.0499   1.6283 3.005589 2.030344 
1 1 1   28   13   30 o   3.2785   0.9993   2.4370   12.318  -6.9766   17.542   11.592   17.300   2.8757   1.3236   3.6813   1.4975 -0.8055789 1.998595 
1 1 1   28   14    0 o   22.502   0.6773  527.619   28.258  469.758   48.865  556.692   34.637   21.493   1.1368   23.511   0.7366 -2.018017 1.354560 
1 1 1   28   14    1 o   4.6364   1.0876   20.317   13.445  -5.8004   23.140   33.628   16.520   3.6558   1.6143   5.6170   1.4578 -1.961282 2.175110 
1 1 1   28   14    2 o   16.054   0.7120  265.500   21.371  248.670   36.925  273.977   26.206   15.625   1.1816   16.483   0.7949 -0.8580770 1.424091 
1 1 1   28   14    3 o   20.831   0.6755  440.654   26.456  434.829   45.868  443.557   32.387   20.684   1.1088   20.978   0.7719 -0.2936344 1.351002 
1 1 1   28   14    4 o   12.554   0.7878  161.297   18.538  157.025   32.196  163.416   22.674   12.391   1.2991   12.716   0.8916 -0.3244286 1.575661 
1 1 1   28   14    5 o   20.225   0.6710  407.215   25.637  435.109   44.881  393.706   31.234   20.692   1.0845   19.757   0.7904 0.9351654 1.341981 
1 1 1   28   14    6 o   22.329   0.7799  502.961   34.830   0.0000   0.0000  502.961   34.830  ?   ?    22.329   0.7799      ?      ? 
1 1 1   28   14    7 o   3.4293   1.4328   2.9206   16.413   0.0000   0.0000   2.9206   16.413  ?   ?    3.4293   1.4328      ?      ? 
1 1 1   28   14    8 o   19.071   0.8109  367.413   30.929   0.0000   0.0000  367.413   30.929  ?   ?    19.071   0.8109      ?      ? 
1 1 1   28   14    9 o   18.347   0.8099  344.149   29.545  338.104   43.991  349.116   39.877   18.179   1.2100   18.516   1.0769 -0.3372402 1.619765 
1 1 1   28   14   10 f   18.016   1.0899  330.878   39.271   0.0000   0.0000  330.878   39.271  ?   ?    18.016   1.0899      ?      ? 
1 1 1   28   14   11 o   5.2202   1.8236   26.412   23.438   0.0000   0.0000   26.412   23.438  ?   ?    5.2202   1.8236      ?      ? 
1 1 1   28   14   12 o   14.198   1.1882  206.678   33.739   0.0000   0.0000  206.678   33.739  ?   ?    14.198   1.1882      ?      ? 
1 1 1   28   14   13 o   8.6993   1.2050   85.587   20.224   50.840   29.598  116.019   27.699   6.7973   2.0253   10.601   1.3064 -3.804101 2.410100 
1 1 1   28   14   14 o   3.7069   1.6228  -2.9740   22.932   0.0000   0.0000  -2.9740   22.932  ?   ?    3.7069   1.6228      ?      ? 
1 1 1   28   14   15 o   3.6784   1.6485  -8.2650   25.060   0.0000   0.0000  -8.2650   25.060  ?   ?    3.6784   1.6485      ?      ? 
1 1 1   28   14   16 o   6.2234   1.4809   41.198   21.863   49.639   32.260   34.029   29.732   6.6683   2.1369   5.7785   2.0509 0.8897357 2.961831 
1 1 1   28   14   17 o   7.1693   2.0362   58.677   30.563   0.0000   0.0000   58.677   30.563  ?   ?    7.1693   2.0362      ?      ? 
1 1 1   28   14   18 o   6.7041   2.0601   51.263   30.293   0.0000   0.0000   51.263   30.293  ?   ?    6.7041   2.0601      ?      ? 
1 1 1   28   14   19 o   4.9716   1.3377   18.994   19.287   3.2714   26.674   36.222   27.922   4.1601   1.7858   5.7832   1.9921 -1.623074 2.675350 
1 1 1   28   14   20 o   11.746   0.9871  147.649   23.000  163.013   31.934  131.091   33.152   12.439   1.2837   11.053   1.4998 1.386304 1.974105 
1 1 1   28   14   21 o   4.7532   1.0107   19.820   14.591 -30.7962   24.660   47.085   18.099   2.9836   1.4315   6.5228   1.4271 -3.539146 2.021302 
1 1 1   28   14   22 o   5.2001   1.1217   30.571   13.395   17.587   20.627   40.040   17.614   4.4285   1.6842   5.9717   1.4818 -1.543172 2.243305 
1 1 1   28   14   23 o   15.196   0.6257  237.484   18.942  268.738   27.731  210.148   25.935   16.143   0.8589   14.249   0.9101 1.894256 1.251381 
1 1 1   28   14   24 o   4.2203   1.1209   16.125   12.967   23.239   19.153   10.105   17.619   4.6586   1.6469   3.7820   1.5209 0.8766091 2.241714 
1 1 1   28   14   25 o   2.6404   0.8722 -14.8753   11.758 -26.6816   17.172  -4.4544   16.133   2.3500   1.1435   2.9307   1.3174 -0.5807281 1.744447 
1 1 1   28   14   26 o   6.5518   1.0653   50.208   13.700   56.315   19.593   44.365   19.164   6.9837   1.4502   6.1199   1.5608 0.8637867 2.130584 
1 1 1   28   14   27 o   4.9925   1.0426   26.759   12.509   48.256   18.482   8.5875   16.992   6.3985   1.4745   3.5865   1.4744 2.812029 2.085176 
1 1 1   28   14   28 f   8.1528   0.8621   73.504   14.015   79.771   20.803   68.296   18.966   8.4624   1.2291   7.8432   1.2091 0.6192641 1.724122 
1 1 1   28   14   29 o   3.4077   1.0080   2.8779   12.604   17.820   17.455 -13.3992   18.218   4.0762   1.5496   2.7392   1.2897 1.337058 2.016029 
1 1 1   28   14   30 o   4.0578   1.0749   16.373   12.716   3.1020   18.061   29.417   17.906   3.2935   1.4411   4.8222   1.5953 -1.528684 2.149825 
1 1 1   28   15    0 o   15.487   0.5977  240.365   18.445  265.682   27.520  219.716   24.854   16.222   0.8482   14.753   0.8423 1.468912 1.195428 
1 1 1   28   15    1 o   7.2777   0.9669   57.425   13.399   43.614   20.338   68.017   17.811   6.3734   1.5984   8.1820   1.0884 -1.808596 1.933795 
1 1 1   28   15    2 o   9.9206   0.7723   98.894   15.227  110.595   23.175   90.006   20.198   10.428   1.1112   9.4129   1.0729 1.015273 1.544596 
1 1 1   28   15    3 o   11.584   0.6454  136.849   14.773  160.585   20.866  112.994   20.918   12.611   0.8273   10.557   0.9907 2.054494 1.290709 
1 1 1   28   15    4 o   13.023   0.7651  177.843   18.667  156.123   31.488  189.613   23.179   12.348   1.2750   13.698   0.8461 -1.350064 1.530221 
1 1 1   28   15    5 o   6.4908   1.1262   40.971   14.410   66.384   24.323   27.227   17.887   7.8656   1.6006   5.1159   1.5848 2.749637 2.252483 
1 1 1   28   15    6 o   5.6758   1.5140   34.526   17.503   0.0000   0.0000   34.526   17.503  ?   ?    5.6758   1.5140      ?      ? 
1 1 1   28   15    7 o   14.927   0.8635  225.431   25.779   0.0000   0.0000  225.431   25.779  ?   ?    14.927   0.8635      ?      ? 
1 1 1   28   15    8 o   29.333   0.8021  869.358   47.053   0.0000   0.0000  869.358   47.053  ?   ?    29.333   0.8021      ?      ? 
1 1 1   28   15    9 o   17.615   1.1201  316.839   39.461   0.0000   0.0000  316.839   39.461  ?   ?    17.615   1.1201      ?      ? 
1 1 1   28   15   10 o   3.8797   1.6695   0.0001   23.420   0.0000   0.0000   0.0001   23.420  ?   ?    3.8797   1.6695      ?      ? 
1 1 1   28   15   11 o   16.789   1.1477  288.680   38.538   0.0000   0.0000  288.680   38.538  ?   ?    16.789   1.1477      ?      ? 
1 1 1   28   15   12 o   23.838   1.0858  581.295   51.768   0.0000   0.0000  581.295   51.768  ?   ?    23.838   1.0858      ?      ? 
1 1 1   28   15   13 o   6.0141   1.8622   39.227   24.698   0.0000   0.0000   39.227   24.698  ?   ?    6.0141   1.8622      ?      ? 
1 1 1   28   15   14 o   9.9807   1.5081  104.897   30.103   0.0000   0.0000  104.897   30.103  ?   ?    9.9807   1.5081      ?      ? 
1 1 1   28   15   15 o   3.4698   1.5856 -13.2782   24.566   0.0000   0.0000 -13.2782   24.566  ?   ?    3.4698   1.5856      ?      ? 
1 1 1   28   15   16 o   4.1041   1.7499   3.3589   25.302   0.0000   0.0000   3.3589   25.302  ?   ?    4.1041   1.7499      ?      ? 
1 1 1   28   15   17 o   7.4503   1.9952   63.889   30.324   0.0000   0.0000   63.889   30.324  ?   ?    7.4503   1.9952      ?      ? 
1 1 1   28   15   18 o   11.503   1.0910  142.752   24.952  131.492   36.183  152.963   34.456   11.016   1.6422   11.991   1.4368 -0.9743137 2.182056 
1 1 1   28   15   19 o   8.9320   1.0367   84.645   17.510   79.708   21.948   93.290   29.042   8.7061   1.2605   9.1579   1.6462 -0.4517117 2.073315 
1 1 1   28   15   20 f   5.3628   1.3012   30.261   16.183   28.517   19.849   33.719   27.951   5.1227   1.6789   5.6029   1.9885 -0.4802542 2.602499 
1 1 1   28   15   21 o   3.0689   0.9339  -7.7425   11.985 -32.4186   18.212   11.106   15.917   2.3592   1.1544   3.7787   1.4685 -1.419517 1.867865 
1 1 1   28   15   22 o   5.2218   1.1463   30.578   13.173   32.377   19.679   29.117   17.732   5.3460   1.6634   5.0977   1.5778 0.2482624 2.292614 
1 1 1   28   15   23 o   4.5765   1.1338   22.040   12.761   25.206   19.184   19.526   17.091   4.7996   1.6514   4.3535   1.5539 0.4461255 2.267504 
1 1 1   28   15   24 o   4.5417   1.1385   22.365   12.925   22.990   19.022   21.829   17.616   4.5981   1.6395   4.4853   1.5801 0.1128068 2.276992 
1 1 1   28   15   25 o   5.9989   1.0808   42.817   13.430   29.383   19.216   55.645   18.777   5.0174   1.6523   6.9804   1.3938 -1.962917 2.161687 
1 1 1   28   15   26 o   4.5079   1.1112   22.161   12.506   29.719   18.279   15.510   17.147   5.0068   1.6089   4.0090   1.5330 0.9978876 2.222314 
1 1 1   28   15   27 o   5.9995   1.1063   43.549   13.402   49.696   19.928   38.474   18.109   6.3846   1.5713   5.6144   1.5579 0.7701683 2.212663 
1 1 1   28   15   28 o   3.6006   1.0600   8.7854   12.643   10.853   18.246   6.8761   17.534   3.7224   1.5287   3.4788   1.4688 0.2435799 2.119996 
1 1 1   28   15   29 o   6.3344   1.1074   50.626   13.984   46.258   19.782   54.989   19.772   6.0111   1.6122   6.6577   1.5185 -0.6466064 2.214760 
1 1 1   28   16    0 o   9.3099   0.7684   87.566   14.244   94.598   21.418   81.989   19.074   9.6391   1.1110   8.9807   1.0620 0.6584187 1.536898 
1 1 1   28   16    1 o   3.4020   1.0053  -1.1501   11.784   11.808   18.212 -10.4814   15.455   4.0776   1.5746   2.7264   1.2502 1.351253 2.010567 
1 1 1   28   16    2 o   11.536   0.9491  132.396   18.252  144.817   39.223  128.963   20.620   11.787   1.6638   11.284   0.9137 0.5027714 1.898175 
1 1 1   28   16    3 o   24.133   0.6563  586.580   30.112  601.796   51.530  578.689   37.107   24.321   1.0594   23.945   0.7749 0.3760586 1.312514 
1 1 1   28   16    4 o   9.0783   0.9419   83.908   16.235   87.270   27.918   82.190   19.956   9.1771   1.5211   8.9795   1.1112 0.1975813 1.883739 
1 1 1   28   16    5 o   5.7986   1.1552   31.704   14.404   56.015   23.495   17.063   18.233   7.1927   1.6660   4.4045   1.6007 2.788170 2.310378 
1 1 1   28   16    6 o   18.205   0.7314  340.531   24.331  328.662   44.143  345.710   29.160   17.909   1.2324   18.500   0.7881 -0.5908890 1.462867 
1 1 1   28   16    7 f   5.0547   1.2908   17.816   15.092   39.109   30.275   10.774   17.410   6.1591   2.0751   3.9504   1.5356 2.208768 2.581518 
1 1 1   28   16    8 o   17.318   0.7802  318.816   24.255  276.321   43.934  337.448   29.091   16.368   1.3421   18.269   0.7962 -1.901373 1.560479 
1 1 1   28   16    9 o   20.516   0.8073  432.332   32.853  417.932   49.220  443.902   44.120   20.173   1.2199   20.859   1.0576 -0.6854305 1.614525 
1 1 1   28   16   10 f   9.7865   1.0292   99.494   20.068  101.159   29.799   98.111   27.146   9.8460   1.5132   9.7269   1.3954 0.1190834 2.058408 
1 1 1   28   16   11 o   10.563   0.9962  117.436   20.688  139.727   29.050   94.496   29.470   11.636   1.2482   9.4894   1.5528 2.146994 1.992304 
1 1 1   28   16   12 o   6.4037   1.8884   45.330   25.836   0.0000   0.0000   45.330   25.836  ?   ?    6.4037   1.8884      ?      ? 
1 1 1   28   16   13 o   3.2693   1.4858 -10.6273   21.204   0.0000   0.0000 -10.6273   21.204  ?   ?    3.2693   1.4858      ?      ? 
1 1 1   28   16   14 o   15.720   0.8491  251.598   26.698   0.0000   0.0000  251.598   26.698  ?   ?    15.720   0.8491      ?      ? 
1 1 1   28   16   15 o   9.0933   1.3250   92.935   23.031   92.436   35.627   93.292   30.186   8.9907   2.0294   9.1959   1.7040 -0.2051659 2.649976 
1 1 1   28   16   16 o   7.2312   1.4573   61.635   22.526   47.279   34.419   72.390   29.791   6.4982   2.2125   7.9641   1.8974 -1.465868 2.914661 
1 1 1   28   16   17 o   7.8706   1.4287   70.122   22.892   95.501   34.917   50.989   30.317   9.0966   1.9758   6.6447   2.0641 2.451955 2.857319 
1 1 1   28   16   18 o   5.9187   1.4147   39.064   20.076   31.759   30.593   44.589   26.606   5.5901   2.0668   6.2473   1.9325 -0.6571259 2.829492 
1 1 1   28   16   19 o   4.7889   1.2475  -4.6951   20.112   54.116   30.904 -47.9003   26.488   6.7722   2.0807   2.8057   1.3768 3.966514 2.495013 
1 1 1   28   16   20 o   3.7351   1.1252   3.8058   14.677   8.3866   18.454  -4.0778   24.210   3.7920   1.5451   3.6781   1.6363 0.1138759 2.250469 
1 1 1   28   16   21 f   14.237   0.6394  208.959   18.149  233.440   26.385  186.972   25.004   15.040   0.8772   13.434   0.9306 1.606014 1.278879 
1 1 1   28   16   22 o   7.9716   0.9634   73.210   14.305   47.887   20.958   95.301   19.575   6.4141   1.6303   9.5291   1.0271 -3.115008 1.926837 
1 1 1   28   16   23 o   2.8182   0.9135  -8.1698   11.609 -11.1586   17.638  -5.8856   15.419   2.8282   1.3107   2.8083   1.2727 0.1987839E-01 1.826928 
1 1 1   28   16   24 o   8.7067   0.8346   82.088   14.467   80.379   21.330   83.545   19.689   8.5877   1.2419   8.8258   1.1154 -0.2381277 1.669262 
1 1 1   28   16   25 o   5.6380   1.1403   38.225   13.493   39.066   19.673   37.477   18.540   5.6833   1.6399   5.5927   1.5850 0.9059572E-01 2.280687 
1 1 1   28   16   26 o   5.5651   1.1147   38.043   13.173   30.891   19.084   44.552   18.207   5.0385   1.6460   6.0917   1.5035 -1.053186 2.229344 
1 1 1   28   16   27 o   3.8050   1.0048   8.8189   12.526 -16.0211   18.668   29.158   16.893   2.7150   1.2865   4.8951   1.5440 -2.180078 2.009680 
1 1 1   28   16   28 o   4.6942   0.9468   18.744   12.330   54.137   18.410 -10.0451   16.603   6.6994   1.4182   2.6890   1.2548 4.010390 1.893576 
1 1 1   28   17    0 o   5.4834   1.2945   16.641   14.673   59.490   33.331   6.3416   16.341   7.3570   2.1379   3.6097   1.4601 3.747287 2.588922 
1 1 1   28   17    1 o   20.439   0.6904  395.188   25.882  497.757   49.456  356.501   30.373   22.093   1.1193   18.785   0.8085 3.308422 1.380721 
1 1 1   28   17    2 o   14.219   0.8274  202.993   20.751  214.430   40.766  198.993   24.108   14.415   1.4140   14.024   0.8595 0.3910017 1.654752 
1 1 1   28   17    3 o   27.372   0.6878  776.602   35.285  713.059   60.307  809.678   43.510   26.425   1.1411   28.319   0.7682 -1.894413 1.375597 
1 1 1   28   17    4 o   13.226   0.7680  186.261   18.784  155.596   31.945  202.467   23.223   12.302   1.2984   14.150   0.8206 -1.847694 1.535942 
1 1 1   28   17    5 o   11.903   0.7627  139.076   17.662  168.222   29.421  122.654   22.084   12.826   1.1469   10.980   1.0056 1.846024 1.525358 
1 1 1   28   17    6 o   4.2820   1.2294   4.8638   14.833   23.202   29.249  -1.4844   17.209   5.2856   2.0067   3.2784   1.4209 2.007174 2.458824 
1 1 1   28   17    7 o   13.090   0.8198  169.926   19.571  189.440   36.863  162.266   23.095   13.537   1.3615   12.643   0.9134 0.8945236 1.639529 
1 1 1   28   17    8 o   19.233   0.7194  372.197   25.487  390.052   46.548  364.552   30.458   19.488   1.1943   18.978   0.8025 0.5101738 1.438843 
1 1 1   28   17    9 o   13.828   0.9466  205.969   24.988  162.780   38.847  236.452   32.636   12.456   1.5594   15.201   1.0735 -2.744957 1.893145 
1 1 1   28   17   10 o   14.512   0.8359  216.771   24.236  223.528   35.229  210.700   33.396   14.721   1.1965   14.303   1.1674 0.4181986 1.671708 
1 1 1   28   17   11 o   5.0550   1.2791   24.519   16.407   27.764   23.666   21.516   22.767   5.2571   1.8327   4.8530   1.7849 0.4040732 2.558224 
1 1 1   28   17   12 o   15.412   0.8758  252.503   26.038  181.119   37.222  320.904   36.436   13.138   1.4165   17.685   1.0302 -4.546550 1.751519 
1 1 1   28   17   13 o   5.9389   1.2257   36.213   17.033   61.452   24.737   13.456   23.489   7.4369   1.7002   4.4409   1.7661 2.996064 2.451461 
1 1 1   28   17   14 f   12.839   1.3899  173.492   35.690   0.0000   0.0000  173.492   35.690  ?   ?    12.839   1.3899      ?      ? 
1 1 1   28   17   15 o   8.7012   1.3742   85.932   23.168   94.937   35.246   79.080   30.743   9.0798   1.9953   8.3225   1.8901 0.7572594 2.748416 
1 1 1   28   17   16 o   7.9319   1.3077   67.301   22.771  120.292   34.508   26.428   30.306   10.529   1.6386   5.3343   2.0384 5.195199 2.615392 
1 1 1   28   17   17 o   14.361   0.9724  219.854   27.752  211.386   41.091  226.955   37.630   14.051   1.4622   14.672   1.2824 -0.6203957 1.944893 
1 1 1   28   17   18 o   3.8742   1.2248  -6.0904   18.757   1.0996   30.840 -10.3110   23.629   4.3106   1.8847   3.4378   1.5648 0.8727837 2.449594 
1 1 1   28   17   19 o   5.3858   1.3763   29.605   20.345   8.8715   31.440   44.541   26.685   4.5892   1.9535   6.1824   1.9391 -1.593178 2.752531 
1 1 1   28   17   20 o   13.808   1.0090  211.863   26.978  164.237   39.589  253.155   36.862   12.159   1.6280   15.457   1.1924 -3.298767 2.017941 
1 1 1   28   17   21 o   5.6103   1.2485   38.440   15.502   22.665   31.079   43.664   17.885   5.0288   2.0208   6.1918   1.4668 -1.162990 2.497014 
1 1 1   28   17   22 o   3.3725   1.0813  -4.4509   14.255  -5.7374   27.134  -3.9605   16.754   3.7330   1.6903   3.0120   1.3490 0.7210140 2.162644 
1 1 1   28   17   23 o   6.1460   1.2686   48.404   16.192   36.069   31.769   52.733   18.820   5.5222   2.0926   6.7698   1.4346 -1.247637 2.537130 
1 1 1   28   17   24 o   4.2398   1.2258   12.859   14.157   23.017   30.041   9.9585   16.051   4.8593   1.9746   3.6204   1.4531 1.238835 2.451697 
1 1 1   28   17   25 o   3.0171   1.0169 -27.7222   13.325   8.3758   27.735 -38.5547   15.193   4.1335   1.7977   1.9006   0.9511 2.232816 2.033738 
1 1 1   28   17   26 o   7.0319   1.2094   67.696   16.421   47.255   32.090   74.948   19.113   5.8248   2.1226   8.2389   1.1599 -2.414161 2.418829 
1 1 1   28   17   27 o   6.9717   1.0109   58.604   13.616   55.232   19.499   61.812   19.022   6.7194   1.4900   7.2239   1.3667 -0.5045362 2.021872 
1 1 1   28   18    0 o   18.473   0.7209  339.999   23.968  364.000   45.779  330.935   28.132   18.847   1.2145   18.100   0.7771 0.7466202 1.441861 
1 1 1   28   18    1 o   11.087   1.0571  137.008   18.496  114.766   37.901  143.960   21.190   10.257   1.9182   11.918   0.8890 -1.661631 2.114172 
1 1 1   28   18    2 o   19.811   0.7057  382.110   25.451  441.227   48.486  359.626   29.902   20.761   1.1677   18.861   0.7927 1.899788 1.411362 
1 1 1   28   18    3 o   17.264   0.6996  310.235   22.440  283.236   38.916  323.684   27.466   16.629   1.1701   17.898   0.7673 -1.269089 1.399264 
1 1 1   28   18    4 o   14.140   0.7258  201.195   19.326  211.453   33.900  196.256   23.523   14.361   1.1802   13.919   0.8450 0.4419231 1.451537 
1 1 1   28   18    5 o   16.727   0.7072  289.727   21.998  271.593   38.366  298.609   26.850   16.271   1.1790   17.183   0.7813 -0.9121323 1.414381 
1 1 1   28   18    6 o   7.3236   1.1722   64.797   16.148   37.566   29.931   75.977   19.179   6.0338   2.0632   8.6135   1.1133 -2.579689 2.344387 
1 1 1   28   18    7 o   6.0038   1.1987   43.333   15.459   15.205   30.648   52.931   17.903   4.9613   2.0021   7.0463   1.3189 -2.084970 2.397456 
1 1 1   28   18    8 o   22.066   0.6782  480.887   28.413  547.516   49.842  448.812   34.582   23.104   1.0787   21.029   0.8223 2.075115 1.356336 
1 1 1   28   18    9 o   12.643   0.9479  165.828   23.546  170.543   37.112  162.652   30.461   12.748   1.4556   12.539   1.2146 0.2082691 1.895850 
1 1 1   28   18   10 o   25.431   0.7759  664.937   39.392  722.647   56.673  610.994   54.792   26.516   1.0687   24.346   1.1253 2.170122 1.551883 
1 1 1   28   18   11 o   18.272   0.7906  343.593   28.792  384.925   41.763  306.153   39.748   19.336   1.0799   17.209   1.1549 2.127026 1.581128 
1 1 1   28   18   12 o   9.4781   1.0804   96.982   19.752   79.930   27.729  114.547   28.143   8.5014   1.6904   10.455   1.3459 -1.953453 2.160739 
1 1 1   28   18   13 o   16.597   0.8195  289.563   26.820  246.257   39.014  328.369   36.931   15.343   1.2714   17.851   1.0345 -2.507710 1.639082 
1 1 1   28   18   14 f   12.329   1.4124  161.360   34.829   0.0000   0.0000  161.360   34.829  ?   ?    12.329   1.4124      ?      ? 
1 1 1   28   18   15 o   16.071   0.9188  272.900   29.078  333.775   41.930  216.505   40.358   17.879   1.1726   14.263   1.4148 3.616218 1.837583 
1 1 1   28   18   16 o   5.8722   1.3050   35.414   20.096   1.0837   29.594   64.790   27.375   4.2467   1.8518   7.4977   1.8394 -3.250939 2.610091 
1 1 1   28   18   17 o   5.2082   1.4034   26.001   20.318   20.249   31.426   30.132   26.634   5.0538   2.0316   5.3626   1.9368 -0.3088350 2.806896 
1 1 1   28   18   18 o   6.3579   1.2530   43.621   15.858   35.691   19.376   59.708   27.597   5.6073   1.6302   7.1086   1.9032 -1.501311 2.505996 
1 1 1   28   18   19 o   6.1159   1.2506   45.043   16.284   50.986   20.269   34.226   27.346   6.6937   1.5453   5.5382   1.9667 1.155436 2.501234 
1 1 1   28   18   20 o   4.9332   1.1921   27.262   15.294   37.841   18.876   7.0436   26.096   5.7118   1.5925   4.1546   1.7744 1.557212 2.384242 
1 1 1   28   18   21 o   12.705   0.6627  169.038   16.825  175.696   24.433  163.033   23.203   12.938   0.9442   12.472   0.9302 0.4663210 1.325446 
1 1 1   28   18   22 o   9.1407   0.8076   89.510   14.724   95.335   21.833   84.652   19.940   9.4013   1.1612   8.8801   1.1227 0.5212679 1.615201 
1 1 1   28   18   23 o   4.6039   1.1238   23.627   12.456   27.346   19.189   20.919   16.375   4.8509   1.6520   4.3569   1.5242 0.4940553 2.247689 
1 1 1   28   18   24 f   3.9585   0.9891   7.7596   12.004   34.989   17.911 -14.4421   16.174   5.3684   1.5693   2.5485   1.2046 2.819824 1.978298 
1 1 1   28   18   25 o   5.1753   1.2704   34.817   16.477   21.030   30.147   40.689   19.676   4.6482   1.9420   5.7025   1.6384 -1.054282 2.540807 
1 1 1   28   18   26 o   7.5105   1.2438   75.658   17.728   65.107   32.422   80.157   21.173   6.6255   2.1443   8.3954   1.2610 -1.769842 2.487568 
1 1 1   28   19    0 o   12.318   0.9828  171.830   20.647  126.201   38.261  190.577   24.525   10.931   1.7501   13.705   0.8948 -2.773569 1.965556 
1 1 1   28   19    1 o   5.7800   1.2843   18.027   16.668   72.018   33.494   0.2553   19.216   8.0228   2.0727   3.5373   1.5170 4.485491 2.568513 
1 1 1   28   19    2 o   18.813   0.7819  376.565   26.573  326.664   47.620  399.131   32.023   17.772   1.3398   19.855   0.8064 -2.083698 1.563743 
1 1 1   28   19    3 o   16.677   0.6908  285.948   21.559  275.671   37.449  291.042   26.367   16.394   1.1422   16.959   0.7774 -0.5653210 1.381608 
1 1 1   28   19    4 o   4.5229   1.1491   19.083   13.224   12.213   22.064   22.935   16.520   4.3235   1.7141   4.7224   1.5309 -0.3989234 2.298204 
1 1 1   28   19    5 o   12.137   0.7889  155.260   18.065  138.209   30.137  164.823   22.569   11.544   1.3053   12.730   0.8865 -1.185985 1.577882 
1 1 1   28   19    6 o   5.3220   1.2945   27.318   15.260   32.315   29.628   25.513   17.804   5.7039   2.0449   4.9402   1.5879 0.7636261 2.589016 
1 1 1   28   19    7 o   2.7849   0.9349 -18.5285   13.121 -52.9309   27.611  -8.4937   14.912   2.8461   1.3985   2.7236   1.2410 0.1224682 1.869721 
1 1 1   28   19    8 o   5.4000   1.2243   32.756   15.563   9.3916   29.980   41.375   18.209   4.6504   1.9392   6.1496   1.4950 -1.499197 2.448574 
1 1 1   28   19    9 o   12.666   1.0054  177.410   23.996  126.908   36.656  215.282   31.743   10.880   1.6845   14.453   1.0982 -3.572793 2.010891 
1 1 1   28   19   10 o   21.895   0.7772  495.834   33.938  460.253   48.411  530.220   47.591   21.090   1.1477   22.700   1.0483 -1.609655 1.554404 
1 1 1   28   19   11 o   9.5789   1.0734   98.919   19.886  116.225   28.583   82.682   27.686   10.511   1.3596   8.6465   1.6614 1.864831 2.146790 
1 1 1   28   19   12 o   4.9442   1.2783   22.005   16.915   33.831   24.649   11.480   23.255   5.5896   1.8725   4.2989   1.7407 1.290749 2.556617 
1 1 1   28   19   13 o   3.1040   1.0145 -14.9266   14.870 -20.8193   20.744  -8.6985   21.326   2.8926   1.3662   3.3154   1.5002 -0.4228771 2.029059 
1 1 1   28   19   14 o   6.9731   1.4447   56.723   21.277   58.574   32.721   55.366   28.006   7.0422   2.1366   6.9041   1.9450 0.1380949 2.889356 
1 1 1   28   19   15 o   10.497   1.2108  127.657   23.631   92.616   35.347  155.974   31.776   8.8631   2.0368   12.131   1.3097 -3.268231 2.421518 
1 1 1   28   19   16 o   8.2966   1.3699   80.717   22.183   82.234   33.630   79.549   29.514   8.3033   2.0398   8.2900   1.8292 0.1333427E-01 2.739813 
1 1 1   28   19   17 o   12.564   1.0110  169.904   25.319  182.606   37.758  159.526   34.130   12.971   1.4554   12.157   1.4037 0.8139896 2.022011 
1 1 1   28   19   18 o   4.7263   1.0697   19.476   15.463   45.896   19.318 -27.6267   25.794   6.3388   1.5392   3.1138   1.4858 3.225040 2.139325 
1 1 1   28   19   19 o   7.5070   1.0764   54.758   16.102   24.399   19.730  115.306   27.864   4.7403   1.6719   10.274   1.3561 -5.533422 2.152738 
1 1 1   28   19   20 o   5.3816   1.1165   35.341   15.637   55.439   19.470  -1.1792   26.245   6.9485   1.4480   3.8148   1.6999 3.133641 2.233015 
1 1 1   28   19   21 o   6.8241   1.0675   54.195   14.282   41.937   19.691   67.803   20.747   5.9262   1.6166   7.7221   1.3947 -1.795965 2.135048 
1 1 1   28   19   22 o   5.6732   1.0396   36.986   13.458   13.146   18.737   62.398   19.344   3.9478   1.5751   7.3985   1.3573 -3.450679 2.079208 
1 1 1   28   19   23 f   4.9730   1.1636   19.846   14.735   0.3775   18.144   57.559   25.254   3.2549   1.4337   6.6910   1.8330 -3.436064 2.327131 
1 1 1   28   19   24 o   9.2333   1.0815  106.225   17.536  116.797   21.556   85.542   30.152   10.384   1.0380   8.0830   1.8976 2.300648 2.162956 
1 1 1   28   19   25 o   5.0634   1.2468   31.793   14.892   28.128   18.350   38.862   25.487   4.7594   1.6155   5.3674   1.8995 -0.6079764 2.493585 
1 1 1   28   20    0 o   17.421   0.8312  307.870   28.409  335.747   45.527  290.095   36.354   18.018   1.2634   16.823   1.0805 1.194946 1.662385 
1 1 1   28   20    1 o   11.777   0.9882  143.733   22.078  147.610   37.865  141.736   27.175   11.820   1.6017   11.733   1.1580 0.8698082E-01 1.976462 
1 1 1   28   20    2 o   22.910   0.7848  534.532   35.722  582.053   54.447  498.617   47.334   23.776   1.1450   22.044   1.0736 1.731630 1.569603 
1 1 1   28   20    3 o   6.7415   1.2488   50.654   17.078   46.160   24.799   54.708   23.553   6.4484   1.8351   7.0345   1.6943 -0.5860901 2.497614 
1 1 1   28   20    4 o   22.347   0.7042  525.139   29.831  462.856   49.156  561.450   37.532   21.177   1.1606   23.517   0.7980 -2.340431 1.408475 
1 1 1   28   20    5 o   6.4304   1.2090   45.695   15.713   47.067   23.934   44.656   20.830   6.5005   1.7860   6.3603   1.6300 0.1401973 2.417980 
1 1 1   28   20    6 o   3.9437   1.0232   5.5175   14.246 -56.7932   27.617   28.109   16.629   2.7818   1.3730   5.1056   1.5174 -2.323813 2.046345 
1 1 1   28   20    7 o   9.1891   1.1351   96.594   18.399   77.724   32.341  105.624   22.372   8.2593   1.9829   10.119   1.1054 -1.859582 2.270215 
1 1 1   28   20    8 o   4.6836   1.2828   16.988   15.859   20.838   29.607   15.439   18.780   5.0957   1.9965   4.2715   1.6113 0.8242159 2.565556 
1 1 1   28   20    9 o   11.365   1.3031  135.407   29.620   0.0000   0.0000  135.407   29.620  ?   ?    11.365   1.3031      ?      ? 
1 1 1   28   20   10 o   13.147   0.8730  181.659   22.826  163.268   32.666  199.206   31.908   12.457   1.3112   13.838   1.1530 -1.380921 1.746010 
1 1 1   28   20   11 o   10.699   0.9445  119.826   19.987  146.657   29.672   97.540   27.042   11.819   1.2553   9.5788   1.4116 2.240232 1.888975 
1 1 1   28   20   12 o   5.2659   1.2749   28.743   16.847   16.058   24.548   40.039   23.164   4.5779   1.8102   5.9540   1.7958 -1.376101 2.549846 
1 1 1   28   20   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   28   20   14 o   7.0810   1.3030   52.978   21.007  100.675   32.086   17.195   27.792   9.4022   1.7713   4.7598   1.9115 4.642438 2.606024 
1 1 1   28   20   15 o   3.8968   1.1655  -5.9995   18.385 -46.5674   28.822   21.832   23.873   2.9950   1.4627   4.7987   1.8150 -1.803617 2.331049 
1 1 1   28   20   16 o   6.5015   1.4164   48.734   20.569   67.358   31.242   34.485   27.327   7.4435   2.0386   5.5595   1.9670 1.884060 2.832836 
1 1 1   28   20   17 o   6.3753   1.4246   47.106   20.651   66.921   31.732   32.548   27.199   7.3424   2.0711   5.4081   1.9567 1.934292 2.849191 
1 1 1   28   20   18 o   3.6101   1.1102   2.2574   14.468   2.2269   18.097   2.3116   24.087   3.3986   1.4650   3.8217   1.6684 -0.4230940 2.220323 
1 1 1   28   20   19 o   7.1656   1.1084   53.175   15.992   29.159   19.889   97.103   26.899   5.0160   1.6820   9.3152   1.4438 -4.299256 2.216703 
1 1 1   28   20   20 o   5.1780   1.0775   31.247   14.902   53.416   19.003  -4.1489   24.013   6.8016   1.4417   3.5545   1.6016 3.247114 2.154915 
1 1 1   28   20   21 o   6.4750   1.1884   54.523   15.927   64.557   19.902   36.652   26.561   7.5073   1.3762   5.4426   1.9377 2.064706 2.376714 
1 1 1   28   20   22 o   3.8061   1.1070   6.4459   13.631  -3.8754   17.233   23.698   22.279   3.0062   1.3554   4.6060   1.7507 -1.599856 2.214091 
1 1 1   28   20   23 o   5.0384   1.2461   31.797   15.256   33.555   18.702   28.302   26.376   5.1974   1.6223   4.8795   1.8919 0.3179173 2.492226 
1 1 1   28   20   24 o   2.7548   0.9298 -16.6474   13.475 -16.8942   16.659 -16.1804   22.917   2.4915   1.1903   3.0180   1.4287 -0.5265200 1.859556 
1 1 1   28   21    0 o   5.3265   1.3308   26.431   16.036   33.864   31.502   23.830   18.631   5.8199   2.1057   4.8330   1.6279 0.9869041 2.661597 
1 1 1   28   21    1 o   7.6050   1.2748   63.343   17.334   66.285   34.113   62.319   20.126   7.5923   2.1494   7.6177   1.3714 -0.2542639E-01 2.549672 
1 1 1   28   21    2 f   20.890   0.7897  445.301   32.707  485.809   50.386  415.802   42.997   21.676   1.1622   20.104   1.0693 1.571846 1.579333 
1 1 1   28   21    3 o   8.2739   1.1051   74.705   17.748   63.544   25.767   84.781   24.482   7.5504   1.7418   8.9975   1.3605 -1.447135 2.210197 
1 1 1   28   21    4 o   7.3646   1.1763   61.285   16.866   51.519   25.676   68.698   22.369   6.7649   1.8462   7.9643   1.4580 -1.199414 2.352520 
1 1 1   28   21    5 o   7.0285   1.1525   56.534   16.733   32.589   25.109   75.661   22.442   5.5555   1.8897   8.5014   1.3199 -2.945870 2.305031 
1 1 1   28   21    6 o   4.8069   1.2539   20.413   17.115  -1.8791   28.660   32.768   21.337   4.1264   1.8102   5.4873   1.7357 -1.360967 2.507878 
1 1 1   28   21    7 o   10.442   1.0946  123.365   20.799   98.285   33.548  139.023   26.507   9.3172   1.8654   11.567   1.1458 -2.250117 2.189184 
1 1 1   28   21    8 o   4.5669   1.1168   10.639   16.955 -43.4921   27.949   42.161   21.328   3.0102   1.4634   6.1235   1.6874 -3.113249 2.233588 
1 1 1   28   21    9 o   7.0351   1.3173   58.379   18.916   46.750   30.179   65.904   24.277   6.3925   2.0688   7.6777   1.6313 -1.285238 2.634567 
1 1 1   28   21   10 o   3.8324   1.1477   3.0897   15.509  -5.3623   22.371   10.910   21.519   3.5154   1.5678   4.1494   1.6765 -0.6339397 2.295320 
1 1 1   28   21   11 o   3.6404   1.5819   0.0003   21.442   0.0000   0.0000   0.0003   21.442  ?   ?    3.6404   1.5819      ?      ? 
1 1 1   28   21   12 o   3.9927   1.1615   8.4300   15.046   2.5325   22.709   13.044   20.088   3.8289   1.6458   4.1564   1.6395 -0.3275850 2.323023 
1 1 1   28   21   13 f   14.422   1.4868  225.604   42.883   0.0000   0.0000  225.604   42.883  ?   ?    14.422   1.4868      ?      ? 
1 1 1   28   21   14 o   7.7426   1.5842   74.855   25.513   75.439   32.150   73.863   41.928   7.9030   2.0249   7.5823   2.4368 0.3206449 3.168336 
1 1 1   28   21   15 o   7.9407   1.3511   73.560   21.382   99.159   32.683   54.404   28.273   9.1806   1.8440   6.7007   1.9753 2.479947 2.702267 
1 1 1   28   21   16 o   11.971   1.0263  156.513   24.414  182.373   36.683  135.951   32.711   12.869   1.4253   11.073   1.4771 1.795488 2.052604 
1 1 1   28   21   17 f   3.4589   1.0759   0.2198   14.221   4.2645   17.818  -6.8779   23.604   3.4630   1.4723   3.4548   1.5692 0.8142471E-02 2.151727 
1 1 1   28   21   18 o   5.7902   1.2160   41.917   15.514   49.118   19.529   29.595   25.545   6.4725   1.5323   5.1078   1.8885 1.364722 2.431992 
1 1 1   28   21   19 o   8.4582   1.0964   85.988   17.078   94.353   21.512   71.731   28.086   9.3420   1.1514   7.5744   1.8661 1.767534 2.192753 
1 1 1   28   21   20 o   6.3236   1.2072   45.226   15.592   30.578   19.454   71.531   26.070   5.0457   1.6626   7.6015   1.7509 -2.555719 2.414483 
1 1 1   28   21   21 o   6.7986   1.0631   55.502   14.089   50.499   19.907   60.523   19.942   6.4378   1.5620   7.1595   1.4426 -0.7216620 2.126253 
1 1 1   28   21   22 o   9.7525   0.7931  104.587   15.447  103.891   21.260  105.365   22.480   9.7419   1.0912   9.7631   1.1513 -0.2118683E-01 1.586231 
1 1 1   28   21   23 o   5.1969   1.1268   34.663   13.418   44.154   18.232   23.451   19.817   5.9502   1.5250   4.4436   1.6593 1.506590 2.253688 
1 1 1   28   22    0 o   12.850   0.9017  173.443   20.303  169.813   39.368  174.758   23.698   12.625   1.5592   13.076   0.9062 -0.4511328 1.803371 
1 1 1   28   22    1 o   15.903   0.8034  267.710   22.668  248.369   42.549  275.375   26.786   15.360   1.3850   16.445   0.8144 -1.084950 1.606710 
1 1 1   28   22    2 o   21.739   0.7290  487.399   29.102  484.942   52.679  488.478   34.914   21.572   1.2210   21.906   0.7969 -0.3340797 1.458050 
1 1 1   28   22    3 o   4.7035   1.2021   21.012   14.304   23.471   22.514   19.347   18.523   4.9129   1.7798   4.4941   1.6163 0.4188070 2.404142 
1 1 1   28   22    4 o   6.5460   1.1109   45.332   14.742   70.102   22.872   27.728   19.282   8.0049   1.4833   5.0871   1.6542 2.917750 2.221798 
1 1 1   28   22    5 o   8.2689   1.0748   77.864   16.481   61.569   26.620   87.992   20.987   7.3422   1.8216   9.1957   1.1412 -1.853459 2.149502 
1 1 1   28   22    6 o   6.2220   1.2849   44.233   16.465   40.319   29.165   46.064   19.947   6.0221   2.0367   6.4219   1.5669 -0.3997626 2.569716 
1 1 1   28   22    7 o   7.4542   1.1774   72.327   17.521   29.110   30.969   92.673   21.249   5.4741   2.0681   9.4342   1.1262 -3.960125 2.354834 
1 1 1   28   22    8 o   8.1726   1.3835   76.086   23.102   46.820   31.036  112.446   34.594   6.3788   2.0998   9.9663   1.8019 -3.587503 2.766958 
1 1 1   28   22    9 o   5.4588   1.4367   29.891   21.401   38.449   28.393   18.634   32.565   5.8702   2.0095   5.0473   2.0540 0.8229842 2.873493 
1 1 1   28   22   10 o   8.7592   1.2997   84.122   21.537   68.901   27.014  110.670   35.677   7.7337   1.7830   9.7847   1.8915 -2.051000 2.599451 
1 1 1   28   22   11 o   7.6590   1.7283   67.458   25.845   67.458   25.845   0.0000   0.0000   7.6590   1.7283  ?   ?       ?      ? 
1 1 1   28   22   12 o   13.836   1.2099  202.928   33.482  202.928   33.482   0.0000   0.0000   13.836   1.2099  ?   ?       ?      ? 
1 1 1   28   22   13 o   10.424   1.6421  121.521   34.235  121.521   34.235   0.0000   0.0000   10.424   1.6421  ?   ?       ?      ? 
1 1 1   28   22   14 o   8.9349   1.9010   96.025   32.927   96.025   32.927   0.0000   0.0000   8.9349   1.9010  ?   ?       ?      ? 
1 1 1   28   22   15 o   5.9797   2.0698   44.430   30.158   44.430   30.158   0.0000   0.0000   5.9797   2.0698  ?   ?       ?      ? 
1 1 1   28   22   16 o   7.0602   2.1378   65.449   32.780   65.449   32.780   0.0000   0.0000   7.0602   2.1378  ?   ?       ?      ? 
1 1 1   28   22   17 o   4.1770   1.2452   12.093   16.070   15.672   18.031  -1.7274   35.433   4.0796   1.5691   4.2745   1.9339 -0.1949315 2.490427 
1 1 1   28   22   18 o   4.4766   1.2953   17.650   16.000   18.654   17.794   13.415   36.560   4.2361   1.5742   4.7171   2.0575 -0.4809794 2.590653 
1 1 1   28   22   19 o   6.4074   1.3368   54.242   16.880   55.831   18.877   47.901   37.713   6.9115   1.4133   5.9033   2.2696 1.008222 2.673673 
1 1 1   28   22   20 o   8.4287   1.0220   85.178   16.192   95.857   21.321   70.625   24.890   9.3375   1.1417   7.5199   1.6954 1.817597 2.044009 
1 1 1   28   22   21 o   4.6965   1.1948   26.542   14.044   25.998   17.735   27.457   22.996   4.6337   1.5881   4.7592   1.7854 -0.1255260 2.389546 
1 1 1   28   22   22 o   5.4543   1.0261   36.513   13.302   61.296   18.697   11.113   18.929   7.1870   1.3503   3.7216   1.5454 3.465444 2.052269 
1 1 1   28   23    0 o   18.250   0.7338  332.433   24.704  375.570   45.708  314.632   29.362   18.953   1.2058   17.547   0.8367 1.406305 1.467677 
1 1 1   28   23    1 o   17.283   0.7571  307.986   23.980  313.394   43.769  305.666   28.664   17.269   1.2672   17.296   0.8286 -0.2695656E-01 1.514101 
1 1 1   28   23    2 o   11.110   0.9929  133.420   19.254  126.029   37.046  136.155   22.537   10.726   1.7269   11.493   0.9804 -0.7668705 1.985783 
1 1 1   28   23    3 f   4.6446   0.9724   18.791   13.399 -24.1360   21.851   44.663   16.963   2.9049   1.3809   6.3842   1.3696 -3.479229 1.944899 
1 1 1   28   23    4 o   13.316   0.7826  186.853   20.059  174.871   32.498  194.227   25.495   12.890   1.2606   13.743   0.9276 -0.8527536 1.565110 
1 1 1   28   23    5 o   8.9844   1.0777   98.711   17.030   56.972   27.616  124.328   21.634   6.9979   1.9167   10.971   0.9860 -3.972823 2.155429 
1 1 1   28   23    6 o   7.6258   1.1690   65.547   16.634   62.309   29.258   67.093   20.219   7.2823   1.9639   7.9693   1.2686 -0.6870308 2.337966 
1 1 1   28   23    7 o   4.9383   1.3710   18.205   21.655   35.692   26.619 -16.0195   37.239   5.6735   1.9456   4.2031   1.9323 1.470434 2.742084 
1 1 1   28   23    8 o   7.5712   1.9457   67.805   29.622   67.805   29.622   0.0000   0.0000   7.5712   1.9457  ?   ?       ?      ? 
1 1 1   28   23    9 o   19.909   1.1725  418.011   46.685  418.011   46.685   0.0000   0.0000   19.909   1.1725  ?   ?       ?      ? 
1 1 1   28   23   10 o   7.6195   1.7088   67.121   25.398   67.121   25.398   0.0000   0.0000   7.6195   1.7088  ?   ?       ?      ? 
1 1 1   28   23   11 o   7.2149   1.7442   61.071   24.891   61.071   24.891   0.0000   0.0000   7.2149   1.7442  ?   ?       ?      ? 
1 1 1   28   23   12 o   2.8390   1.3413 -18.5823   20.022 -18.5823   20.022   0.0000   0.0000   2.8390   1.3413  ?   ?       ?      ? 
1 1 1   28   23   13 o   5.3406   1.4427   31.014   22.513   43.880   29.195   12.140   35.361   5.9533   2.0376   4.7279   2.0429 1.225438 2.885415 
1 1 1   28   23   14 o   4.0862   1.7867   4.3716   27.720   4.3716   27.720   0.0000   0.0000   4.0862   1.7867  ?   ?       ?      ? 
1 1 1   28   23   15 o   3.6153   1.6537  -8.2881   26.810  -8.2881   26.810   0.0000   0.0000   3.6153   1.6537  ?   ?       ?      ? 
1 1 1   28   23   16 o   10.771   1.5815  134.078   34.069  134.078   34.069   0.0000   0.0000   10.771   1.5815  ?   ?       ?      ? 
1 1 1   28   23   17 o   9.0047   1.1254   88.065   20.268   88.065   20.268   0.0000   0.0000   9.0047   1.1254  ?   ?       ?      ? 
1 1 1   28   23   18 o   10.326   1.0357  115.126   21.388  115.126   21.388   0.0000   0.0000   10.326   1.0357  ?   ?       ?      ? 
1 1 1   28   23   19 o   4.5432   1.6051   24.363   18.191   24.363   18.191   0.0000   0.0000   4.5432   1.6051  ?   ?       ?      ? 
1 1 1   28   23   20 f   4.1911   1.2258   12.584   15.187   5.4924   17.814   31.451   29.058   3.4042   1.4603   4.9780   1.9692 -1.573806 2.451568 
1 1 1   28   23   21 o   4.6060   1.2709   24.826   15.898   23.193   18.898   28.780   29.408   4.3980   1.6247   4.8139   1.9547 -0.4159398 2.541713 
1 1 1   28   24    0 f   14.512   0.8400  221.539   22.750  218.397   39.818  223.061   27.720   14.311   1.3912   14.713   0.9420 -0.4019175 1.680100 
1 1 1   28   24    1 o   5.7127   1.3704   36.847   18.825   23.940   32.789   43.194   22.993   5.2774   2.0905   6.1480   1.7725 -0.8705988 2.740797 
1 1 1   28   24    2 o   4.5714   1.3908   5.0912   22.833  -1.3438   30.274   13.580   34.772   4.1945   1.8496   4.9483   2.0777 -0.7537484 2.781678 
1 1 1   28   24    3 o   6.0208   1.4397   39.151   19.058   36.308   22.381   46.648   36.347   5.6695   1.7755   6.3721   2.2670 -0.7026267 2.879492 
1 1 1   28   24    4 o   6.0930   1.3006   45.587   20.062   65.367   24.104   0.9955   36.192   7.5965   1.6350   4.5895   2.0231 3.007018 2.601148 
1 1 1   28   24    5 o   4.5614   1.2612   14.762   18.718   31.191   22.037 -27.7857   35.463   5.3093   1.7705   3.8134   1.7967 1.495852 2.522409 
1 1 1   28   24    6 o   6.3951   1.4692   49.702   21.672   56.218   26.619   36.891   37.322   6.8988   1.8786   5.8915   2.2596 1.007258 2.938490 
1 1 1   28   24    7 o   9.3460   1.3234  100.865   23.646   91.716   30.944  113.704   36.660   8.8793   1.8040   9.8126   1.9367 -0.9333067 2.646791 
1 1 1   28   24    8 o   14.731   1.2707  232.370   37.439  232.370   37.439   0.0000   0.0000   14.731   1.2707  ?   ?       ?      ? 
1 1 1   28   24    9 o   5.4398   1.4239   32.338   20.437   29.338   27.321   36.150   30.795   5.2335   1.9495   5.6461   2.0760 -0.4126205 2.847833 
1 1 1   28   24   10 o   7.7074   1.2957   74.144   20.038   84.935   25.476   56.638   32.448   8.7513   1.4555   6.6634   2.1440 2.087840 2.591360 
1 1 1   28   24   11 o   14.839   1.1615  236.661   34.470  236.661   34.470   0.0000   0.0000   14.839   1.1615  ?   ?       ?      ? 
1 1 1   28   24   12 o   8.5664   1.1826   79.266   20.261   79.266   20.261   0.0000   0.0000   8.5664   1.1826  ?   ?       ?      ? 
1 1 1   28   24   13 o   5.5773   1.4760   34.712   22.144   22.390   28.624   53.082   34.949   4.8220   1.9387   6.3327   2.2260 -1.510715 2.951933 
1 1 1   28   24   14 o   7.3599   1.5185   70.816   24.143   52.336   32.204   94.533   36.482   6.2852   2.1401   8.4346   2.1548 -2.149392 3.036978 
1 1 1   28   24   15 o   4.0001   1.2553  -0.1527   21.044   15.595   26.914 -24.9222   33.755   4.4052   1.8372   3.5951   1.7111 0.8101053 2.510583 
1 1 1   28   24   16 o   9.1773   1.4013  107.528   24.715   91.207   32.057  131.445   38.807   8.3412   1.9556   10.013   2.0076 -1.672267 2.802666 
1 1 1   28   24   17 o   3.9182   1.2278   3.4371   15.491  -0.5582   17.343   19.208   34.456   3.1357   1.3904   4.7006   2.0239 -1.564832 2.455503 
1 1 1   28   24   18 o   9.2716   1.1517   90.918   18.361   75.726   20.927  141.725   38.271   8.1613   1.2821   10.382   1.9136 -2.220716 2.303439 
1 1 1   28   24   19 o   4.6379   1.2935   25.777   16.360   28.183   18.178   15.517   37.537   4.7382   1.6079   4.5377   2.0267 0.2005157 2.587048 
1 1 1   28   25    0 o   4.2024   1.2731  -6.9534   21.747   24.771   29.248 -46.1785   32.522   5.1393   1.9924   3.2655   1.5855 1.873751 2.546240 
1 1 1   28   25    1 o   5.3237   1.3925   21.444   23.143   53.995   31.216 -18.2809   34.484   6.6926   2.0970   3.9548   1.8328 2.737850 2.785047 
1 1 1   28   25    2 o   21.363   0.8848  484.643   37.666  474.218   50.950  497.207   55.934   21.157   1.2041   21.568   1.2967 -0.4104195 1.769520 
1 1 1   28   25    3 o   7.9899   1.3687   74.850   20.385   72.844   24.397   79.491   37.102   8.0210   1.5770   7.9587   2.2376 0.6222296E-01 2.737460 
1 1 1   28   25    4 o   4.8962   1.2392   25.181   15.397   22.328   21.352   28.273   22.225   4.7028   1.7287   5.0897   1.7759 -0.3868265 2.478368 
1 1 1   28   25    5 o   4.6213   1.1495   19.129   14.673   37.368   20.682   0.6459   20.820   5.6740   1.6936   3.5686   1.5547 2.105316 2.298989 
1 1 1   28   25    6 o   9.4803   0.9253   97.094   16.385   97.583   28.666   96.857   19.969   9.3654   1.5304   9.5951   1.0406 -0.2296972 1.850684 
1 1 1   28   25    7 f   8.9197   1.0759   91.657   16.347   85.921   31.097   93.848   19.216   8.4016   1.8957   9.4378   1.0181 -1.036159 2.151787 
1 1 1   28   25    8 o   5.9953   1.3154   39.924   16.967   61.418   29.067   28.814   20.897   6.9742   1.9875   5.0165   1.7237 1.957720 2.630793 
1 1 1   28   25    9 o   3.4479   1.0863  -1.7328   14.531  -1.5095   24.563  -1.8530   18.022   3.6937   1.6453   3.2022   1.4187 0.4915497 2.172554 
1 1 1   28   25   10 o   4.1368   1.6956   12.708   22.390   12.708   22.390   0.0000   0.0000   4.1368   1.6956  ?   ?       ?      ? 
1 1 1   28   25   11 o   4.9668   1.5474   28.792   17.024   28.792   17.024   0.0000   0.0000   4.9668   1.5474  ?   ?       ?      ? 
1 1 1   28   25   12 o   4.6990   1.8939   21.291   27.388   21.291   27.388   0.0000   0.0000   4.6990   1.8939  ?   ?       ?      ? 
1 1 1   28   25   13 o   4.7180   1.3896   20.267   21.803   26.439   27.315   9.4314   36.194   4.8929   1.9175   4.5431   2.0118 0.3497567 2.779255 
1 1 1   28   25   14 o   7.0525   1.5249   70.763   23.521   73.900   29.969   65.732   37.955   7.4470   1.9785   6.6581   2.3210 0.7888436 3.049829 
1 1 1   28   25   15 o   5.2561   1.4475   35.254   22.234   41.565   28.000   24.485   36.579   5.5815   1.9893   4.9308   2.1032 0.6507497 2.894928 
1 1 1   28   25   16 o   5.3955   1.3559   37.065   21.798   61.881   27.994  -1.1556   34.742   6.7117   1.9619   4.0794   1.8720 2.632302 2.711716 
1 1 1   28   25   17 o   6.2764   1.3991   48.990   16.853   43.010   18.862   72.656   37.523   5.8243   1.5794   6.7285   2.3098 -0.9042339 2.798207 
1 1 1   28   26    0 o   6.6084   1.3104   54.490   18.118   41.389   31.022   61.272   22.320   5.9131   2.0953   7.3037   1.5744 -1.390615 2.620899 
1 1 1   28   26    1 o   14.172   0.8277  210.253   22.082  226.266   38.810  202.587   26.852   14.422   1.3455   13.923   0.9643 0.4994507 1.655357 
1 1 1   28   26    2 o   11.503   0.9585  147.001   20.640  136.278   35.072  152.682   25.529   10.987   1.5960   12.018   1.0621 -1.031018 1.917097 
1 1 1   28   26    3 o   7.3639   1.1562   64.521   16.596   54.818   24.529   72.712   22.537   6.7291   1.7910   7.9987   1.4627 -1.269629 2.312420 
1 1 1   28   26    4 o   4.2525   1.0343   11.231   13.779   38.405   18.750 -20.6724   20.316   5.7119   1.5853   2.7931   1.3289 2.918813 2.068578 
1 1 1   28   26    5 o   5.4154   1.2017   34.769   15.506   18.661   22.972   48.249   21.015   4.4682   1.7562   6.3625   1.6408 -1.894313 2.403436 
1 1 1   28   26    6 o   8.3014   1.1230   83.360   17.520   64.540   27.681   95.937   22.629   7.1902   1.8973   9.4125   1.2020 -2.222321 2.246054 
1 1 1   28   26    7 o   4.5399   1.1853   15.851   13.601   39.013   25.178   6.3071   16.162   5.6433   1.8925   3.4365   1.4276 2.206819 2.370549 
1 1 1   28   26    8 o   8.8207   1.0817   88.067   18.203   96.604   29.450   82.790   23.155   8.9954   1.6992   8.6459   1.3391 0.3495369 2.163443 
1 1 1   28   26    9 o   9.8344   1.6223  112.584   31.909  112.584   31.909   0.0000   0.0000   9.8344   1.6223  ?   ?       ?      ? 
1 1 1   28   26   10 o   2.8913   1.3839 -23.6636   22.747 -23.6636   22.747   0.0000   0.0000   2.8913   1.3839  ?   ?       ?      ? 
1 1 1   28   26   11 o   3.3802   1.4275   5.5116   16.568   5.5116   16.568   0.0000   0.0000   3.3802   1.4275  ?   ?       ?      ? 
1 1 1   28   26   12 o   3.4342   1.1457 -15.7892   19.823 -12.1224   24.614 -22.5568   33.439   3.2880   1.5321   3.5804   1.7038 -0.2923319 2.291343 
1 1 1   28   26   13 o   7.2801   1.5216   72.590   24.200   50.587   31.632  103.647   37.581   5.9949   2.1167   8.5654   2.1864 -2.570580 3.043135 
1 1 1   28   26   14 f   3.9657   1.2586   2.3391   20.226  -4.4867   25.908   12.992   32.366   3.5493   1.6243   4.3821   1.9230 -0.8328011 2.517171 
1 1 1   28   26   15 o   4.6853   1.3819   24.489   21.832   31.176   28.808   15.469   33.461   4.9352   1.9580   4.4354   1.9506 0.4998126 2.763811 
1 1 1   28   27    0 o   8.2003   1.2183   90.968   18.304   53.122   33.354  107.279   21.896   6.3796   2.1780   10.021   1.0925 -3.641408 2.436608 
1 1 1   28   27    1 o   21.405   0.7239  486.248   29.016  483.995   50.518  487.357   35.446   21.148   1.1944   21.662   0.8182 -0.5144691 1.447753 
1 1 1   28   27    2 o   3.9650   1.2100   6.2781   16.503   6.4400   29.469   6.2042   19.919   4.2405   1.8485   3.6895   1.5621 0.5510020 2.420099 
1 1 1   28   27    3 o   6.4699   1.0486   50.890   15.915   9.9384   23.470   85.750   21.655   4.0610   1.7062   8.8787   1.2195 -4.817703 2.097162 
1 1 1   28   27    4 o   4.0958   1.1322   14.949   13.568   19.410   19.052   10.358   19.327   4.3451   1.6261   3.8465   1.5758 0.4985330 2.264362 
1 1 1   28   27    5 o   5.3573   1.1525   33.478   15.452   8.9490   22.855   54.133   20.973   3.9692   1.6764   6.7454   1.5820 -2.776272 2.305001 
1 1 1   28   27    6 o   3.7388   1.0741   3.3076   14.541 -22.1293   21.696   24.051   19.593   2.8488   1.3603   4.6287   1.6625 -1.779877 2.148103 
1 1 1   28   27    7 o   10.937   1.0884  136.827   23.650  120.150   31.473  158.457   35.843   10.174   1.5467   11.700   1.5318 -1.525396 2.176856 
1 1 1   28   27    8 o   5.4408   1.9203   37.704   26.031   37.704   26.031   0.0000   0.0000   5.4408   1.9203  ?   ?       ?      ? 
1 1 1   28   27    9 o   4.6331   1.8749   22.196   26.961   22.196   26.961   0.0000   0.0000   4.6331   1.8749  ?   ?       ?      ? 
1 1 1   28   27   10 o   4.9975   1.6048   30.631   18.186   30.631   18.186   0.0000   0.0000   4.9975   1.6048  ?   ?       ?      ? 
1 1 1   28   27   11 o   2.9692   1.3249  -1.7268   16.002  -1.7268   16.002   0.0000   0.0000   2.9692   1.3249  ?   ?       ?      ? 
1 1 1   28   27   12 o   5.4057   1.4427   34.317   22.348   11.686   29.097   66.874   34.900   4.1989   1.8334   6.6125   2.2280 -2.413649 2.885353 
1 1 1   28   27   13 o   4.2419   1.2654   12.371   20.485   31.998   25.855 -20.7323   33.577   4.9494   1.8848   3.5344   1.6889 1.414980 2.530815 
1 1 1   28   28    0 o   5.7596   1.3156   38.235   21.605   72.148   28.548  -7.2274   33.053   7.5417   1.8950   3.9775   1.8255 3.564194 2.631275 
1 1 1   28   28    1 o   7.3961   1.3819   67.391   23.258   28.308   30.992  117.783   35.191   5.0804   2.0261   9.7119   1.8797 -4.631519 2.763718 
1 1 1   28   28    2 o   3.8684   1.2309  -1.8122   20.114  -8.8235   28.701   4.9545   28.196   3.6736   1.6916   4.0632   1.7886 -0.3895237 2.461860 
1 1 1   28   28    3 o   8.9498   1.2621   96.297   22.062   73.614   29.000  127.456   33.990   7.5372   1.9188   10.362   1.6401 -2.825316 2.524211 
1 1 1   28   28    4 o   4.7261   1.2789   25.337   17.039   30.417   21.074   15.746   28.957   5.0016   1.7302   4.4507   1.8838 0.5509186 2.557810 
1 1 1   28   28    5 o   6.3627   1.2744   40.959   18.512   13.093   22.652   96.982   32.119   4.0718   1.6907   8.6535   1.9072 -4.581635 2.548753 
1 1 1   28   28    6 o   8.3609   1.2738   93.669   20.215  105.525   25.048   71.519   34.237   9.6743   1.2946   7.0474   2.1942 2.626812 2.547609 
1 1 1   28   28    7 o   7.1115   1.9410   67.873   28.380   67.873   28.380   0.0000   0.0000   7.1115   1.9410  ?   ?       ?      ? 
1 1 1   28   28    8 o   5.2349   1.8945   35.674   25.501   35.674   25.501   0.0000   0.0000   5.2349   1.8945  ?   ?       ?      ? 
1 1 1   28   28    9 o   4.4618   1.6305   23.643   18.955   23.643   18.955   0.0000   0.0000   4.4618   1.6305  ?   ?       ?      ? 
1 1 1   28   28   10 o   3.5506   1.4924   8.6232   17.972   8.6232   17.972   0.0000   0.0000   3.5506   1.4924  ?   ?       ?      ? 
1 1 1   28   29    0 o   4.2328   1.2137   17.204   15.370   21.353   17.601   3.8782   31.541   4.3439   1.5736   4.1217   1.8481 0.2221742 2.427313 
1 1 1   28   29    1 o   3.4101   1.0832  -1.9747   15.510   6.9383   18.561 -22.5976   28.234   3.5566   1.5069   3.2636   1.5565 0.2930160 2.166466 
1 1 1   28   29    2 o   7.6766   1.4153   80.601   22.175   69.387   31.940   91.036   30.810   7.0061   2.1077   8.3470   1.8895 -1.340915 2.830667 
1 1 1   28   29    3 o   4.8388   1.3611   25.645   20.159   13.523   27.714   39.265   29.377   4.2581   1.8238   5.4194   2.0210 -1.161302 2.722255 
1 1 1   28   29    4 o   4.7957   1.2101   27.997   16.617   42.172   20.662   2.0332   27.963   5.7334   1.6882   3.8579   1.7342 1.875463 2.420230 
1 1 1   28   29    5 o   3.5014   1.1223  -0.8103   16.018  -0.0002   19.361  -2.5674   28.514   3.2747   1.4596   3.7281   1.7054 -0.4533279 2.244698 
1 1 1   28   29    6 o   3.1932   1.0301  -2.9083   13.990   5.9335   15.512 -41.4666   32.393   3.2670   1.3806   3.1195   1.5292 0.1475060 2.060159 
1 1 1   28   29    7 o   4.2098   1.6071   20.117   18.827   20.117   18.827   0.0000   0.0000   4.2098   1.6071  ?   ?       ?      ? 
1 1 1   28   30    0 o   4.2293   1.1990   12.431   14.149   3.1762   16.513   37.991   27.443   3.1973   1.3888   5.2612   1.9550 -2.063850 2.398091 
1 1 1   28   30    1 o   4.3441   1.2344   17.525   15.430   10.266   18.603   33.531   27.624   3.6616   1.5273   5.0265   1.9397 -1.364851 2.468822 
1 1 1   28   30    2 o   3.8393   1.1766   8.1531   15.820   4.2276   19.395   15.957   27.346   3.4261   1.4964   4.2524   1.8163 -0.8263447 2.353298 
1 1 1   29    0    0 o   5.6204   1.4546   44.937   17.596   63.019   23.574   22.185   26.442   7.2655   1.8771   3.9753   2.2225 -0.000000 0.000000 
1 1 1   29    0    1 o   9.8988   1.1151  106.654   20.177  109.863   27.254  102.760   30.015   10.146   1.4234   9.6515   1.7169 -0.000000 0.000000 
1 1 1   29    0    2 o   6.9715   1.3488   59.692   18.541   25.706   24.676  103.757   28.098   4.1595   2.2055   9.7835   1.5532 -0.000000 0.000000 
1 1 1   29    0    3 o   19.619   0.7871  393.927   30.418  427.566   41.902  356.446   44.229   20.543   1.0257   18.695   1.1941 -0.000000 0.000000 
1 1 1   29    0    4 o   18.014   0.8024  328.790   28.563  301.095   38.801  361.552   42.202   17.179   1.1409   18.849   1.1288 -0.000000 0.000000 
1 1 1   29    0    5 o   24.742   0.7858  619.530   38.653  610.443   53.101  629.771   56.374   24.555   1.0861   24.929   1.1361 -0.000000 0.000000 
1 1 1   29    0    6 o   28.823   1.0954  839.992   62.938  839.992   62.938   0.0000   0.0000   28.823   1.0954   28.823   1.0954 -0.000000 0.000000 
1 1 1   29    0    7 o   36.562   1.1918  1351.91   86.939  1351.91   86.939   0.0000   0.0000   36.562   1.1918   36.562   1.1918 -0.000000 0.000000 
1 1 1   29    0    8 o   31.942   1.1366  1031.80   72.400  1031.80   72.400   0.0000   0.0000   31.942   1.1366   31.942   1.1366 -0.000000 0.000000 
1 1 1   29    0    9 o   18.354   1.1119  343.000   40.471  343.000   40.471   0.0000   0.0000   18.354   1.1119   18.354   1.1119 -0.000000 0.000000 
1 1 1   29    0   10 o   15.435   1.2021  244.637   36.589  244.637   36.589   0.0000   0.0000   15.435   1.2021   15.435   1.2021 -0.000000 0.000000 
1 1 1   29    0   11 o   4.4185   2.2661   29.600   25.439   29.600   25.439   0.0000   0.0000   4.4185   2.2661   4.4185   2.2661 -0.000000 0.000000 
1 1 1   29    0   12 o   3.2206   1.9368   11.037   22.550   11.037   22.550   0.0000   0.0000   3.2206   1.9368   3.2206   1.9368 -0.000000 0.000000 
1 1 1   29    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   29    0   14 o   9.9095   1.8206  109.562   32.490   0.0000   0.0000  109.562   32.490   9.9095   1.8206   9.9095   1.8206 -0.000000 0.000000 
1 1 1   29    0   15 o   12.413   1.4860  163.065   35.494   0.0000   0.0000  163.065   35.494   12.413   1.4860   12.413   1.4860 -0.000000 0.000000 
1 1 1   29    0   16 o   5.4420   2.4927   44.866   29.616   0.0000   0.0000   44.866   29.616   5.4420   2.4927   5.4420   2.4927 -0.000000 0.000000 
1 1 1   29    0   17 o   8.8531   2.1947   93.875   33.633   0.0000   0.0000   93.875   33.633   8.8531   2.1947   8.8531   2.1947 -0.000000 0.000000 
1 1 1   29    0   18 o   17.375   1.2533  310.869   43.033   0.0000   0.0000  310.869   43.033   17.375   1.2533   17.375   1.2533 -0.000000 0.000000 
1 1 1   29    0   19 o   5.1798   1.6943   40.120   19.882   30.025   27.055   51.973   29.317   4.4115   2.3174   5.9480   2.4722 -0.000000 0.000000 
1 1 1   29    0   20 o   3.7650   1.5256   18.147   19.071   28.962   26.375   6.2970   27.607   4.3235   2.2834   3.2065   2.0238 -0.000000 0.000000 
1 1 1   29    0   21 o   6.2119   1.6958   54.930   20.181   47.481   27.783   63.252   29.365   5.6263   2.4130   6.7975   2.3835 -0.000000 0.000000 
1 1 1   29    0   22 o   9.2445   1.3611   99.437   22.090  104.320   30.506   94.053   32.028   9.6115   1.7618   8.8774   2.0753 -0.000000 0.000000 
1 1 1   29    0   23 o   6.8943   1.6646   64.726   20.591   61.440   28.316   68.413   29.997   6.6738   2.3407   7.1149   2.3673 -0.000000 0.000000 
1 1 1   29    0   24 o   5.8075   1.4089   47.718   20.522   83.038   27.711   4.8120   30.542   8.3669   1.8995   3.2481   2.0815 -0.000000 0.000000 
1 1 1   29    0   25 o   2.1657   1.0550 -19.8168   15.934  -1.7517   21.115 -43.7155   24.286   2.5285   1.6601   1.8028   1.3025 -0.000000 0.000000 
1 1 1   29    0   26 o   4.3035   1.6114   28.880   18.434   23.062   23.941   37.353   28.890   3.8448   2.1271   4.7623   2.4211 -0.000000 0.000000 
1 1 1   29    0   27 o   2.6139   1.2283  -3.9364   17.153  -2.9945   23.899  -4.9372   24.635   2.6244   1.7375   2.6034   1.7366 -0.000000 0.000000 
1 1 1   29    0   28 o   3.9888   1.4091   22.165   17.032   43.066   23.020  -3.1121   25.315   5.3053   2.1885   2.6723   1.7756 -0.000000 0.000000 
1 1 1   29    0   29 o   3.4921   1.4439   17.102   17.416   26.416   24.465   7.5317   24.798   3.9709   2.1671   3.0132   1.9086 -0.000000 0.000000 
1 1 1   29    0   30 o   2.4154   1.1439  -5.4838   15.669   1.8665   20.757 -15.2187   23.888   2.5843   1.6785   2.2466   1.5547 -0.000000 0.000000 
1 1 1   29    0   31 o   4.7652   1.6486   40.102   18.828   43.473   25.274   35.900   28.224   5.0832   2.3040   4.4473   2.3585 -0.000000 0.000000 
1 1 1   29    0   32 o   5.0652   1.6673   34.944   19.970   14.710   24.169   78.476   35.451   3.2221   1.9701   6.9083   2.6903 -0.000000 0.000000 
1 1 1   29    1    0 o   15.193   0.5691  232.574   17.256  252.198   24.578  213.496   24.233   15.829   0.7763   14.557   0.8324 1.272183 1.138208 
1 1 1   29    1    1 o   13.922   0.6001  195.948   16.629  218.162   23.531  173.787   23.503   14.719   0.7993   13.126   0.8953 1.593555 1.200234 
1 1 1   29    1    2 o   15.465   0.5778  240.999   17.861  231.196   25.236  250.838   25.282   15.148   0.8330   15.782   0.8010 -0.6348352 1.155611 
1 1 1   29    1    3 f   8.9611   0.7836   82.498   13.766   64.240   19.538  100.497   19.399   7.9491   1.2290   9.9730   0.9726 -2.023853 1.567250 
1 1 1   29    1    4 o   14.066   0.5990  199.747   16.821  211.282   23.625  187.887   23.956   14.482   0.8157   13.649   0.8776 0.8331957 1.198085 
1 1 1   29    1    5 o   4.7368   1.1031   22.184   12.122   23.439   16.808   20.823   17.500   4.8208   1.5422   4.6528   1.5776 0.1679144 2.206203 
1 1 1   29    1    6 o   15.582   0.7863  246.482   24.450  265.548   34.641  227.555   34.515   16.191   1.0698   14.972   1.1526 1.218395 1.572574 
1 1 1   29    1    7 o   18.675   0.7852  353.937   29.291  333.366   41.355  374.643   41.491   18.123   1.1410   19.227   1.0790 -1.104248 1.570346 
1 1 1   29    1    8 o   6.8730   1.2779   51.241   17.950   42.257   26.414   58.950   24.468   6.3301   1.9195   7.4158   1.6877 -1.085743 2.555889 
1 1 1   29    1    9 o   11.397   0.9524  134.879   21.311  109.748   30.887  157.712   29.441   10.339   1.4937   12.455   1.1819 -2.115726 1.904774 
1 1 1   29    1   10 o   17.747   0.8116  321.306   28.640  360.789   40.523  281.901   40.483   18.858   1.0744   16.636   1.2167 2.222300 1.623225 
1 1 1   29    1   11 o   11.865   0.9245  144.025   21.914  142.249   31.637  145.663   30.382   11.788   1.3419   11.943   1.2720 -0.1546812 1.848976 
1 1 1   29    1   12 o   10.855   0.9715  120.545   20.933  141.447   30.403  101.704   28.865   11.763   1.2923   9.9465   1.4510 1.816679 1.943065 
1 1 1   29    1   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   29    1   14 o   12.113   1.0506  154.037   24.791  192.029   34.962  115.621   35.157   13.691   1.2769   10.534   1.6687 3.156176 2.101157 
1 1 1   29    1   15 o   17.574   0.8820  316.224   30.994  322.560   44.408  310.206   43.277   17.744   1.2514   17.403   1.2434 0.3404655 1.764046 
1 1 1   29    1   16 o   8.5205   1.3329   79.565   22.134   86.763   31.249   72.317   31.356   8.9376   1.8102   8.1035   1.9568 0.8341331 2.665733 
1 1 1   29    1   17 o   13.281   0.9790  182.796   25.867  161.563   36.537  204.133   36.627   12.480   1.4638   14.082   1.3005 -1.601546 1.958036 
1 1 1   29    1   18 o   11.000   1.1938  130.000   25.109  101.376   35.262  159.443   35.763   9.6100   1.9020   12.390   1.4432 -2.780225 2.387534 
1 1 1   29    1   19 o   7.0050   1.0552   52.766   14.713   35.879   20.573   70.447   21.051   5.7549   1.6817   8.2551   1.2750 -2.500246 2.110438 
1 1 1   29    1   20 f   14.434   0.6473  212.779   18.650  225.487   26.185  199.696   26.569   14.882   0.8797   13.985   0.9499 0.8975401 1.294698 
1 1 1   29    1   21 o   2.7385   0.8941 -16.5649   11.978 -30.7667   16.921  -2.3024   16.957   2.2843   1.1167   3.1926   1.3967 -0.9083486 1.788184 
1 1 1   29    1   22 o   4.3654   1.1187   17.289   12.759   22.776   18.062   11.825   18.025   4.7240   1.6028   4.0068   1.5611 0.7171688 2.237399 
1 1 1   29    1   23 o   3.1053   0.9819  -7.0894   12.734 -14.9221   18.030   0.7064   17.988   2.8071   1.3091   3.4034   1.4639 -0.5962813 1.963832 
1 1 1   29    1   24 o   3.5547   1.0452   2.4801   12.799   13.199   18.210  -7.9855   17.993   4.0732   1.5740   3.0361   1.3755 1.037113 2.090343 
1 1 1   29    1   25 o   6.5597   1.0418   47.956   13.991   28.662   19.745   67.414   19.829   5.1253   1.6743   7.9942   1.2402 -2.868928 2.083557 
1 1 1   29    1   26 f   6.7006   1.0236   51.501   14.077   76.591   19.677   25.195   20.148   8.5294   1.1535   4.8718   1.6914 3.657591 2.047282 
1 1 1   29    1   27 o   3.2690   1.0030   0.3642   12.155   1.1606   17.293  -0.4133   17.088   3.3138   1.4303   3.2242   1.4065 0.8957744E-01 2.005988 
1 1 1   29    1   28 o   3.6726   1.0409   5.9345   12.494   20.484   18.125  -7.2401   17.247   4.4144   1.5972   2.9309   1.3351 1.483518 2.081739 
1 1 1   29    1   29 o   3.4998   1.0263   5.6815   12.065   12.899   17.077  -1.5119   17.048   3.8701   1.5163   3.1295   1.3835 0.7405486 2.052619 
1 1 1   29    1   30 o   3.9545   1.0828   14.617   12.194   15.345   16.564   13.756   18.016   3.9699   1.5094   3.9390   1.5530 0.3094769E-01 2.165663 
1 1 1   29    1   31 o   3.8747   1.0995   12.757   13.094   8.2009   18.322   17.514   18.721   3.6115   1.5118   4.1380   1.5968 -0.5265870 2.198980 
1 1 1   29    1   32 o   4.5202   1.1802   23.912   14.233   29.121   20.230   18.806   20.029   4.8341   1.6939   4.2063   1.6437 0.6278114 2.360350 
1 1 1   29    2    0 o   4.8311   1.0579   23.849   11.286   22.135   15.839   25.617   16.084   4.6886   1.4968   4.9736   1.4955 -0.2850671 2.115892 
1 1 1   29    2    1 o   5.6113   0.9487   31.593   12.203   7.0470   17.130   56.885   17.388   3.7353   1.5005   7.4872   1.1612 -3.751898 1.897353 
1 1 1   29    2    2 f   4.3191   1.0860   16.550   11.830   13.836   16.520   19.406   16.948   4.1119   1.5190   4.5263   1.5524 -0.4143572 2.171980 
1 1 1   29    2    3 o   22.835   0.5444  525.051   24.849  544.828   35.134  505.257   35.149   23.268   0.7550   22.402   0.7845 0.8665199 1.088776 
1 1 1   29    2    4 o   7.8886   0.8456   63.338   13.299   57.643   18.797   69.047   18.820   7.5273   1.2486   8.2499   1.1406 -0.7226710 1.691116 
1 1 1   29    2    5 o   9.6531   0.7491   94.609   14.397   84.143   20.326  105.145   20.394   9.1094   1.1157   10.197   1.0000 -1.087456 1.498252 
1 1 1   29    2    6 o   20.407   0.7652  421.835   31.071  480.637   44.746  367.086   43.177   21.793   1.0266   19.020   1.1350 2.772577 1.530428 
1 1 1   29    2    7 o   16.023   0.7977  260.598   25.549  263.066   35.659  257.994   36.625   16.106   1.1070   15.941   1.1487 0.1645823 1.595345 
1 1 1   29    2    8 o   17.654   0.7999  316.425   28.237  309.396   40.058  323.367   39.809   17.456   1.1474   17.853   1.1149 -0.3973236 1.599852 
1 1 1   29    2    9 o   14.668   0.8332  218.381   24.399  200.869   33.828  237.367   35.224   14.051   1.2038   15.285   1.1523 -1.234269 1.666382 
1 1 1   29    2   10 f   5.2676   1.3095   24.519   17.746   37.262   25.167   11.917   25.027   5.9827   1.8843   4.5525   1.8190 1.430177 2.619028 
1 1 1   29    2   11 o   7.6849   1.2448   63.933   18.702   66.861   25.622   60.594   27.362   7.8937   1.6748   7.4761   1.8419 0.4176002 2.489512 
1 1 1   29    2   12 o   5.5237   1.3182   30.298   17.399   34.984   23.579   24.696   25.780   5.7979   1.8235   5.2494   1.9040 0.5484972 2.636392 
1 1 1   29    2   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   29    2   14 o   5.9240   1.2314   27.543   19.955   71.792   28.223 -16.6930   28.218   8.1345   1.7839   3.7135   1.6979 4.420968 2.462711 
1 1 1   29    2   15 o   14.595   0.9314  219.042   27.120  200.606   38.188  237.800   38.520   13.960   1.3678   15.231   1.2645 -1.270740 1.862744 
1 1 1   29    2   16 o   8.6622   1.3134   79.996   22.660   56.165   30.804  108.102   33.452   7.1503   2.0488   10.174   1.6440 -3.023940 2.626802 
1 1 1   29    2   17 o   17.950   0.8663  330.827   31.045  306.799   43.666  355.388   44.148   17.276   1.2638   18.624   1.1852 -1.348303 1.732609 
1 1 1   29    2   18 o   12.307   1.0299  157.370   25.341  161.277   36.457  153.719   35.249   12.452   1.4639   12.162   1.4491 0.2905884 2.059828 
1 1 1   29    2   19 o   7.9516   0.9571   67.538   14.413   92.227   20.855   44.963   19.942   9.4835   1.0995   6.4198   1.5669 3.063714 1.914208 
1 1 1   29    2   20 o   3.4603   1.0157  -1.8328   12.584 -17.0535   17.376   14.956   18.249   2.6914   1.2648   4.2292   1.5898 -1.537848 2.031492 
1 1 1   29    2   21 o   3.6267   1.0690   3.7997   13.025   9.2579   18.495  -1.5719   18.347   3.9006   1.5619   3.3529   1.4601 0.5477381 2.138086 
1 1 1   29    2   22 o   6.2471   1.1093   43.211   14.041   53.405   19.950   33.205   19.765   6.9872   1.4740   5.5071   1.6583 1.480052 2.218697 
1 1 1   29    2   23 o   9.1258   0.8315   87.003   15.124   84.475   22.114   89.225   20.730   8.9831   1.2309   9.2685   1.1183 -0.2853632 1.663024 
1 1 1   29    2   24 o   11.095   0.7424  128.626   16.244  152.077   22.932  105.011   23.012   12.156   0.9433   10.033   1.1468 2.122508 1.484878 
1 1 1   29    2   25 o   11.428   0.7137  135.379   16.311  134.678   23.142  136.071   22.992   11.396   1.0154   11.459   1.0032 -0.6365967E-01 1.427373 
1 1 1   29    2   26 o   4.9556   1.1250   26.447   13.028   35.672   18.575   17.516   18.276   5.6055   1.5858   4.3057   1.5963 1.299830 2.250097 
1 1 1   29    2   27 o   7.1104   0.9833   56.020   13.683   63.614   19.381   48.471   19.322   7.7023   1.2581   6.5186   1.5115 1.183675 1.966575 
1 1 1   29    2   28 o   3.9737   1.0816   12.243   12.706   1.8889   17.690   23.277   18.262   3.3442   1.4450   4.6032   1.6096 -1.259023 2.163104 
1 1 1   29    2   29 o   3.9708   1.0712   14.240   11.956   9.1304   16.512   19.871   17.334   3.6150   1.4658   4.3267   1.5625 -0.7117290 2.142436 
1 1 1   29    2   30 o   6.5439   1.0481   50.369   13.526   38.557   18.691   63.357   19.599   5.6528   1.5877   7.4350   1.3685 -1.782188 2.096105 
1 1 1   29    2   31 o   6.6959   1.0891   53.741   14.356   42.642   19.400   67.175   21.345   5.8691   1.6061   7.5228   1.4714 -1.653775 2.178155 
1 1 1   29    2   32 o   3.6291   1.0345   4.5089   13.277   25.035   18.604 -16.8001   18.955   4.5561   1.6217   2.7020   1.2849 1.854026 2.069091 
1 1 1   29    3    0 o   5.4111   1.0458   30.545   12.041   19.792   16.878   41.692   17.184   4.5518   1.5493   6.2705   1.4051 -1.718670 2.091555 
1 1 1   29    3    1 o   8.4764   0.7951   72.852   13.469   76.770   19.158   69.022   18.940   8.7043   1.1005   8.2486   1.1480 0.4556751 1.590296 
1 1 1   29    3    2 o   10.912   0.6728  120.324   14.637  108.355   20.505  132.760   20.901   10.354   0.9902   11.470   0.9111 -1.116246 1.345627 
1 1 1   29    3    3 f   4.2020   1.0611   14.395   11.788   23.301   16.522   5.1621   16.823   4.8014   1.5283   3.6025   1.4724 1.198859 2.122135 
1 1 1   29    3    4 o   13.402   0.6159  181.208   16.500  174.726   23.355  187.667   23.314   13.161   0.8873   13.644   0.8544 -0.4829712 1.231786 
1 1 1   29    3    5 o   3.6699   1.0891   3.0218   13.308  -4.3797   22.356   7.0844   16.563   3.6512   1.6003   3.6885   1.4777 -0.3737569E-01 2.178167 
1 1 1   29    3    6 o   21.754   0.7647  479.499   33.257  496.538   47.321  462.871   46.749   22.139   1.0687   21.368   1.0939 0.7702904 1.529306 
1 1 1   29    3    7 o   14.838   0.8137  223.274   24.132  232.117   34.880  215.156   33.421   15.119   1.1535   14.557   1.1479 0.5617790 1.627349 
1 1 1   29    3    8 o   17.245   0.7907  301.617   27.260  306.826   39.184  296.733   37.948   17.387   1.1268   17.102   1.1094 0.2845058 1.581325 
1 1 1   29    3    9 o   8.7255   1.1403   81.412   19.180   65.921   28.063   94.992   26.276   7.8133   1.8283   9.6377   1.3632 -1.824427 2.280529 
1 1 1   29    3   10 o   4.6574   1.2356   16.131   16.030   25.882   22.575   6.2139   22.767   5.1893   1.7910   4.1255   1.7025 1.063750 2.471107 
1 1 1   29    3   11 o   4.8242   1.2436   13.738   17.467  -8.9828   24.394   37.646   25.023   3.6494   1.6316   5.9991   1.8772 -2.349615 2.487140 
1 1 1   29    3   12 o   6.2445   1.2777   39.364   18.508   14.822   25.969   64.700   26.385   4.7454   1.8665   7.7437   1.7454 -2.998226 2.555462 
1 1 1   29    3   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   29    3   14 o   4.5157   1.3182   8.0644   19.354   4.8167   27.347   11.323   27.394   4.3772   1.8405   4.6543   1.8877 -0.2771463 2.636417 
1 1 1   29    3   15 o   4.5994   1.2399   1.0626   19.142 -34.5782   26.810   38.125   27.339   3.1501   1.5064   6.0487   1.9698 -2.898625 2.479796 
1 1 1   29    3   16 o   3.3258   1.0986 -22.7372   18.092 -20.1639   25.631 -25.2922   25.540   3.3969   1.5763   3.2547   1.5307 0.1422353 2.197222 
1 1 1   29    3   17 o   4.0743   1.2421  -2.7014   18.910   9.9069   26.610 -15.5648   26.878   4.5241   1.8507   3.6245   1.6571 0.8995736 2.484184 
1 1 1   29    3   18 o   7.6426   1.4206   65.081   21.978   66.100   31.910   64.160   30.315   7.6921   2.0406   7.5931   1.9769 0.9898424E-01 2.841180 
1 1 1   29    3   19 o   5.9549   1.1139   38.602   13.917   25.649   19.695   51.519   19.667   5.0101   1.6738   6.8996   1.4702 -1.889464 2.227814 
1 1 1   29    3   20 o   5.0070   1.1283   25.919   13.250   35.521   18.385   15.539   19.114   5.7011   1.5649   4.3129   1.6258 1.388137 2.256582 
1 1 1   29    3   21 f   4.2123   1.1193   13.991   13.095   21.649   18.710   6.6380   18.333   4.6784   1.6296   3.7462   1.5347 0.9322023 2.238559 
1 1 1   29    3   22 o   6.2027   1.0957   42.338   13.701   33.244   18.979   52.235   19.799   5.5017   1.6174   6.9037   1.4785 -1.402028 2.191383 
1 1 1   29    3   23 o   6.3247   1.0941   44.512   13.719   45.827   19.766   43.290   19.057   6.4124   1.5569   6.2369   1.5375 0.1754284 2.188104 
1 1 1   29    3   24 o   7.2515   1.0031   57.673   14.173   70.078   19.945   45.022   20.144   8.1718   1.2204   6.3313   1.5923 1.840496 2.006206 
1 1 1   29    3   25 o   5.8224   1.0773   38.604   13.313   23.264   19.343   52.412   18.352   4.7423   1.6567   6.9025   1.3776 -2.160145 2.154631 
1 1 1   29    3   26 o   7.9274   0.9534   69.398   14.378   88.977   20.425   50.165   20.244   9.2054   1.1094   6.6494   1.5507 2.556052 1.906721 
1 1 1   29    3   27 o   5.1637   1.0742   29.330   12.951   45.751   18.247   12.657   18.386   6.3442   1.4673   3.9832   1.5693 2.361006 2.148429 
1 1 1   29    3   28 o   4.7187   1.1178   24.690   12.676   17.762   17.767   31.873   18.090   4.2177   1.5719   5.2197   1.5898 -1.001998 2.235684 
1 1 1   29    3   29 o   3.8102   1.0301   8.2067   12.289   25.906   17.704  -8.2517   17.072   4.7555   1.5869   2.8650   1.3139 1.890479 2.060238 
1 1 1   29    3   30 o   5.2266   1.1274   32.940   13.099   39.430   18.189   25.947   18.879   5.7277   1.5501   4.7255   1.6375 1.002151 2.254779 
1 1 1   29    3   31 f   4.0863   1.1352   16.426   13.557   17.034   18.452   15.714   19.984   4.0950   1.5839   4.0777   1.6267 0.1735258E-01 2.270462 
1 1 1   29    3   32 o   3.2561   1.0170   0.2794   13.263   7.2651   18.093  -7.8354   19.500   3.5061   1.4868   3.0061   1.3879 0.4999809 2.033904 
1 1 1   29    4    0 f   12.068   0.6237  147.045   15.031  138.159   21.286  155.881   21.228   11.701   0.9096   12.436   0.8535 -0.7345142 1.247342 
1 1 1   29    4    1 o   12.432   0.6218  156.253   15.386  174.734   21.854  138.089   21.666   13.169   0.8298   11.696   0.9262 1.472851 1.243540 
1 1 1   29    4    2 o   15.015   0.5821  227.136   17.462  213.325   24.510  241.372   24.883   14.549   0.8423   15.481   0.8037 -0.9322834 1.164232 
1 1 1   29    4    3 f   22.173   0.5481  494.806   24.301  478.664   34.077  511.511   34.666   21.804   0.7814   22.542   0.7689 -0.7381191 1.096280 
1 1 1   29    4    4 o   17.380   0.5667  304.287   19.692  293.263   27.757  315.457   27.940   17.062   0.8135   17.699   0.7893 -0.6376457 1.133458 
1 1 1   29    4    5 o   11.311   0.7706  127.182   16.988  140.560   27.837  119.242   21.445   11.762   1.1833   10.860   0.9874 0.9026785 1.541125 
1 1 1   29    4    6 o   15.986   0.7031  258.306   21.373  258.964   36.363  257.959   26.418   15.973   1.1382   15.998   0.8257 -0.2485466E-01 1.406145 
1 1 1   29    4    7 o   9.3846   1.0495   90.335   19.692   93.105   27.942   87.601   27.757   9.5304   1.4659   9.2387   1.5022 0.2916765 2.098951 
1 1 1   29    4    8 o   21.947   0.7775  489.751   34.008  443.303   48.120  536.101   48.069   20.890   1.1517   23.004   1.0448 -2.114452 1.555017 
1 1 1   29    4    9 o   7.6579   1.2731   63.322   19.174   61.167   27.166   65.460   27.067   7.5226   1.8244   7.7933   1.7761 -0.2707281 2.546190 
1 1 1   29    4   10 f   6.9325   1.2363   51.987   17.399   64.340   24.536   39.492   24.677   7.7515   1.6341   6.1134   1.8556 1.638097 2.472592 
1 1 1   29    4   11 o   6.8816   1.2393   49.542   18.829   18.863   26.195   82.337   27.083   4.9605   1.8953   8.8026   1.5972 -3.842060 2.478510 
1 1 1   29    4   12 o   11.057   0.9911  125.775   21.855  135.587   30.791  115.813   31.025   11.505   1.3382   10.608   1.4623 0.8964472 1.982175 
1 1 1   29    4   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   29    4   14 o   14.819   0.9184  225.411   27.208  231.002   38.348  219.743   38.611   15.010   1.2774   14.627   1.3198 0.3825350 1.836744 
1 1 1   29    4   15 o   13.946   0.9528  200.986   26.390  227.309   37.295  174.590   37.347   14.892   1.2522   13.001   1.4363 1.890625 1.905528 
1 1 1   29    4   16 o   12.077   1.0178  151.260   24.520  162.330   34.523  139.990   34.833   12.542   1.3763   11.613   1.4998 0.9286642 2.035585 
1 1 1   29    4   17 o   6.0302   1.2122   28.985   20.008 -18.1238   28.170   76.947   28.424   3.6542   1.6802   8.4061   1.7477 -4.751915 2.424310 
1 1 1   29    4   18 o   5.1280   1.3773   21.118   19.826   29.970   27.730   11.861   28.357   5.5548   1.9797   4.7013   1.9154 0.8535066 2.754584 
1 1 1   29    4   19 o   3.7228   0.9270  -9.7386   12.595 -51.8516   17.853   31.996   17.772   2.0081   1.0085   5.4375   1.5556 -3.429351 1.853932 
1 1 1   29    4   20 o   12.366   0.6911  156.817   17.009  138.703   23.954  175.238   24.156   11.629   1.0299   13.104   0.9217 -1.474833 1.382153 
1 1 1   29    4   21 o   3.4563   1.0330   0.9710   12.552  -6.4490   17.444   8.9387   18.076   3.0626   1.3737   3.8501   1.5432 -0.7875087 2.066078 
1 1 1   29    4   22 o   5.3660   1.0727   29.790   13.585   51.241   19.256   8.5347   19.168   6.8397   1.4526   3.8923   1.5789 2.947381 2.145421 
1 1 1   29    4   23 o   7.9985   0.9057   67.318   14.483   65.721   20.561   68.891   20.404   7.8978   1.3017   8.0991   1.2596 -0.2013154 1.811348 
1 1 1   29    4   24 o   3.6558   1.0691   5.8671   12.794   2.7342   18.235   8.9045   17.955   3.5076   1.4903   3.8041   1.5334 -0.2965662 2.138240 
1 1 1   29    4   25 o   8.0029   0.9226   69.289   14.276   79.807   20.178   58.747   20.201   8.7194   1.1571   7.2864   1.4372 1.433001 1.845131 
1 1 1   29    4   26 o   11.452   0.6943  136.362   15.898  137.952   22.805  134.859   22.174   11.513   0.9904   11.391   0.9733 0.1221762 1.388609 
1 1 1   29    4   27 o   6.6970   0.9988   51.988   13.607   78.206   19.161   25.315   19.327   8.5890   1.1154   4.8050   1.6573 3.784090 1.997674 
1 1 1   29    4   28 o   8.3269   0.8500   75.063   14.134   70.405   19.954   79.754   20.023   8.0474   1.2398   8.6064   1.1632 -0.5590200 1.700070 
1 1 1   29    4   29 f   4.5012   1.0530   20.375   12.110   5.9466   16.679   36.458   17.610   3.4474   1.4427   5.5550   1.5343 -2.107648 2.106083 
1 1 1   29    4   30 o   7.2841   1.0013   60.313   14.227   46.757   19.095   77.228   21.330   6.2385   1.5398   8.3297   1.2804 -2.091251 2.002575 
1 1 1   29    4   31 o   5.5772   1.0720   39.108   13.889   58.477   18.712   15.345   20.726   7.0712   1.3726   4.0832   1.6469 2.988020 2.143907 
1 1 1   29    4   32 o   5.1218   1.1660   33.166   13.575   28.394   18.309   38.993   20.230   4.7656   1.6137   5.4779   1.6836 -0.7123137 2.332038 
1 1 1   29    5    0 o   6.7962   0.9609   48.744   12.600   49.903   17.647   47.539   17.997   6.8864   1.3295   6.7060   1.3876 0.1804709 1.921710 
1 1 1   29    5    1 o   5.2713   1.0192   28.857   11.966   44.063   16.675   12.719   17.179   6.4607   1.3347   4.0819   1.5407 2.378802 2.038449 
1 1 1   29    5    2 o   8.6558   0.7730   76.368   13.300   82.744   18.393   69.381   19.255   9.0444   1.0168   8.2673   1.1646 0.7771044 1.546006 
1 1 1   29    5    3 f   16.580   0.5699  276.950   18.895  281.020   26.650  272.836   26.793   16.704   0.7977   16.457   0.8141 0.2474480 1.139756 
1 1 1   29    5    4 o   15.133   0.6990  229.663   20.255  238.097   34.233  225.120   25.124   15.322   1.1171   14.944   0.8406 0.3779831 1.398058 
1 1 1   29    5    5 o   13.507   0.7303  181.844   18.940  194.745   32.038  174.913   23.484   13.849   1.1567   13.165   0.8919 0.6835909 1.460604 
1 1 1   29    5    6 o   12.518   0.7777  160.409   18.417  154.070   31.301  163.765   22.777   12.297   1.2727   12.738   0.8940 -0.4407291 1.555313 
1 1 1   29    5    7 o   7.8210   1.1903   66.194   18.084   76.610   24.969   54.701   26.227   8.5186   1.5214   7.1233   1.8309 1.395312 2.380504 
1 1 1   29    5    8 o   17.781   0.7957  321.357   28.263  304.711   40.077  337.825   39.862   17.315   1.1573   18.248   1.0922 -0.9326248 1.591334 
1 1 1   29    5    9 o   15.521   0.8301  245.322   25.743  233.696   36.457  256.884   36.356   15.147   1.2035   15.895   1.1437 -0.7477703 1.660210 
1 1 1   29    5   10 o   6.2684   1.2698   39.809   17.681   21.099   24.042   61.848   26.093   4.9683   1.8331   7.5684   1.7575 -2.600133 2.539506 
1 1 1   29    5   11 o   17.541   0.8134  313.541   28.396  275.315   39.764  353.319   40.563   16.433   1.2099   18.650   1.0875 -2.217310 1.626788 
1 1 1   29    5   12 f   15.094   0.8507  232.502   25.639  215.670   36.008  249.810   36.514   14.531   1.2390   15.657   1.1660 -1.126654 1.701410 
1 1 1   29    5   13 o   7.6594   1.3690   64.532   21.199   76.612   29.719   52.016   30.249   8.3979   1.8218   6.9210   2.0440 1.476955 2.738072 
1 1 1   29    5   14 o   7.3721   1.2702   57.588   21.144   95.652   29.792   18.958   30.013   9.6010   1.5515   5.1432   2.0115 4.457819 2.540314 
1 1 1   29    5   15 o   7.6932   1.3454   64.055   21.934   98.758   31.720   32.258   30.363   9.5846   1.7179   5.8019   2.0711 3.782663 2.690828 
1 1 1   29    5   16 o   6.5502   1.4324   46.299   20.678   43.567   28.838   49.190   29.666   6.3796   2.0179   6.7208   2.0334 -0.3412080 2.864700 
1 1 1   29    5   17 o   22.810   0.8389  534.198   38.228  509.052   54.271  558.961   53.856   22.260   1.2190   23.359   1.1528 -1.098528 1.677755 
1 1 1   29    5   18 o   4.4535   1.2452   10.430   15.520   4.3666   18.707   23.816   27.797   3.6823   1.5334   5.2247   1.9624 -1.542422 2.490430 
1 1 1   29    5   19 o   4.6912   0.9793   13.583   13.523   47.886   18.907 -22.3401   19.348   6.6405   1.4631   2.7419   1.3022 3.898534 1.958692 
1 1 1   29    5   20 o   19.245   0.5888  376.703   22.661  379.810   32.203  373.656   31.893   19.324   0.8333   19.167   0.8320 0.1566830 1.177501 
1 1 1   29    5   21 o   3.9990   1.1078   9.5962   13.417   19.501   18.933  -0.3966   19.017   4.5387   1.6338   3.4593   1.4965 1.079350 2.215595 
1 1 1   29    5   22 o   7.7177   0.9658   63.804   14.565   59.344   20.607   68.255   20.588   7.3672   1.4502   8.0683   1.2759 -0.7010689 1.931569 
1 1 1   29    5   23 o   5.6068   1.1135   34.819   13.776   19.609   19.793   49.111   19.186   4.5500   1.6656   6.6635   1.4783 -2.113411 2.227024 
1 1 1   29    5   24 o   4.4282   1.1362   18.778   13.030   15.882   18.392   21.696   18.463   4.2371   1.5953   4.6193   1.6183 -0.3821993 2.272427 
1 1 1   29    5   25 o   10.074   0.7754  106.825   15.378  128.945   21.913   85.361   21.586   11.152   0.9825   8.9957   1.1998 2.156494 1.550739 
1 1 1   29    5   26 o   4.1472   1.1035   15.481   12.545   19.542   17.724   11.404   17.759   4.4019   1.5812   3.8924   1.5395 0.5094352 2.206912 
1 1 1   29    5   27 o   4.5194   1.1240   21.790   12.640   24.250   17.906   19.346   17.847   4.6886   1.5958   4.3503   1.5833 0.3382745 2.247950 
1 1 1   29    5   28 o   3.8514   1.0759   12.138   12.285   9.6773   17.307   14.638   17.441   3.7025   1.5008   4.0003   1.5420 -0.2978513 2.151795 
1 1 1   29    5   29 o   4.4317   0.9683   15.695   12.267 -11.6901   17.301   43.376   17.394   2.7632   1.2865   6.1001   1.4475 -3.336969 1.936598 
1 1 1   29    5   30 o   2.9439   0.9518  -9.9295   12.706 -19.8354   17.061   2.4086   19.040   2.4809   1.1904   3.4069   1.4854 -0.9259713 1.903555 
1 1 1   29    5   31 o   4.0749   1.0961   13.245   13.344  -1.2887   17.987   31.038   19.902   3.1507   1.4054   4.9990   1.6825 -1.848307 2.192223 
1 1 1   29    5   32 o   3.5622   1.0642   8.0165   13.018   4.7166   17.687   11.917   19.228   3.3469   1.4455   3.7774   1.5622 -0.4305212 2.128410 
1 1 1   29    6    0 o   31.179   0.5628  979.165   35.092  992.357   49.418  965.748   49.841   31.394   0.7871   30.965   0.8048 0.4285755 1.125684 
1 1 1   29    6    1 o   25.945   0.5449  677.593   28.276  670.581   39.807  684.735   40.174   25.810   0.7712   26.081   0.7702 -0.2711716 1.089880 
1 1 1   29    6    2 o   14.285   0.6012  206.416   17.083  181.588   24.130  231.368   24.189   13.414   0.8994   15.156   0.7980 -1.742043 1.202367 
1 1 1   29    6    3 o   11.564   0.6473  134.983   14.969  135.596   21.345  134.389   20.999   11.589   0.9209   11.538   0.9100 0.5036831E-01 1.294666 
1 1 1   29    6    4 o   7.6066   1.0509   58.286   15.016   74.881   25.034   48.959   18.767   8.4163   1.5441   6.7970   1.4260 1.619345 2.101897 
1 1 1   29    6    5 o   2.3420   0.8089 -30.7423   12.162 -43.3168   20.369 -23.7757   15.161   2.4051   1.1856   2.2789   1.1007 0.1262558 1.617733 
1 1 1   29    6    6 o   8.2451   1.0836   81.270   15.908   45.039   26.899  100.758   19.728   6.5096   1.9288   9.9807   0.9883 -3.471108 2.167235 
1 1 1   29    6    7 o   5.3587   1.0791   18.209   16.790 -27.5406   23.978   62.216   23.517   3.0784   1.4585   7.6390   1.5910 -4.560632 2.158295 
1 1 1   29    6    8 o   5.1410   1.2837   24.597   16.495   27.323   22.577   21.476   24.158   5.2820   1.7919   5.0001   1.8387 0.2818842 2.567444 
1 1 1   29    6    9 o   5.3574   1.2960   25.881   17.652   10.255   24.962   41.511   24.966   4.4672   1.8054   6.2477   1.8598 -1.780567 2.591952 
1 1 1   29    6   10 o   19.852   0.7750  400.650   30.749  390.557   43.902  410.368   43.081   19.600   1.1200   20.105   1.0714 -0.5049248 1.549911 
1 1 1   29    6   11 o   19.294   0.7963  378.737   30.676  350.922   43.041  407.452   43.732   18.564   1.1593   20.023   1.0920 -1.459723 1.592610 
1 1 1   29    6   12 o   10.498   1.0240  113.638   21.414  101.184   29.956  126.655   30.624   9.8946   1.5138   11.101   1.3794 -1.206102 2.047962 
1 1 1   29    6   13 o   12.000   1.0153  148.780   24.219  128.833   33.851  169.698   34.666   11.154   1.5175   12.847   1.3491 -1.693643 2.030506 
1 1 1   29    6   14 o   5.7082   1.3633   29.688   19.766   10.149   27.533   50.466   28.393   4.6077   1.8834   6.8087   1.9717 -2.200931 2.726671 
1 1 1   29    6   15 o   11.275   1.0533  131.892   23.742  133.799   33.245  129.908   33.916   11.366   1.4625   11.185   1.5162 0.1808987 2.106568 
1 1 1   29    6   16 o   5.8774   1.3761   30.100   20.706   5.4456   28.113   59.332   30.611   4.4354   1.8656   7.3194   2.0234 -2.884026 2.752207 
1 1 1   29    6   17 o   3.7686   1.2024 -11.3802   19.230  -6.5903   25.757 -17.4121   28.904   3.8114   1.6920   3.7257   1.7089 0.8564663E-01 2.404880 
1 1 1   29    6   18 o   8.6153   1.1661   87.640   17.750   99.958   21.456   60.928   31.596   9.8740   1.0865   7.3567   2.0637 2.517300 2.332211 
1 1 1   29    6   19 o   7.3737   1.0118   58.698   14.382   60.664   20.372   56.744   20.306   7.5072   1.4086   7.2401   1.4528 0.2671742 2.023559 
1 1 1   29    6   20 o   6.6478   1.0872   48.767   14.219   55.415   19.862   41.776   20.366   7.1466   1.4394   6.1491   1.6297 0.9974680 2.174384 
1 1 1   29    6   21 o   12.674   0.6825  164.631   17.296  168.902   24.821  160.600   24.114   12.833   0.9671   12.515   0.9634 0.3181791 1.365070 
1 1 1   29    6   22 o   8.2853   0.9354   74.393   14.729   55.734   20.852   92.973   20.808   7.1028   1.5142   9.4678   1.0989 -2.365071 1.870887 
1 1 1   29    6   23 o   4.8048   1.0890   22.542   13.056   6.3977   18.402   38.907   18.527   3.7071   1.5303   5.9025   1.5497 -2.195369 2.177934 
1 1 1   29    6   24 o   7.3338   0.9851   58.904   14.038   70.813   19.842   46.971   19.863   8.2043   1.2093   6.4633   1.5554 1.740934 1.970166 
1 1 1   29    6   25 o   6.3209   1.0763   45.254   13.523   52.300   19.085   38.149   19.165   6.8509   1.4386   5.7908   1.6011 1.060164 2.152513 
1 1 1   29    6   26 o   2.7194   0.8854 -14.7310   11.715  -0.0788   16.482 -29.6942   16.656   3.1884   1.3862   2.2505   1.1018 0.9379086 1.770713 
1 1 1   29    6   27 o   6.7769   1.0410   52.844   13.708   49.775   19.585   55.792   19.194   6.5493   1.5238   7.0045   1.4188 -0.4551187 2.082062 
1 1 1   29    6   28 o   7.4949   0.9589   63.116   13.882   78.435   20.019   48.923   19.269   8.5215   1.1746   6.4682   1.5159 2.053236 1.917726 
1 1 1   29    6   29 o   5.0106   1.0541   28.360   12.713   10.133   18.141   45.952   17.822   3.7507   1.5305   6.2705   1.4500 -2.519802 2.108278 
1 1 1   29    6   30 o   5.5195   1.0802   33.740   13.518   14.319   17.733   60.678   20.885   3.9186   1.5421   7.1204   1.5132 -3.201865 2.160492 
1 1 1   29    6   31 o   2.6728   0.8911 -13.5816   12.341 -11.7138   16.593 -15.8937   18.461   2.6518   1.2429   2.6938   1.2772 -0.4202533E-01 1.782167 
1 1 1   29    6   32 o   4.0766   1.0971   16.019   12.913   5.1812   17.349   29.484   19.337   3.3415   1.4375   4.8117   1.6578 -1.470201 2.194227 
1 1 1   29    7    0 o   7.5969   0.9026   60.688   13.150   71.712   18.241   48.761   18.974   8.4128   1.0842   6.7811   1.4433 1.631660 1.805167 
1 1 1   29    7    1 o   18.044   0.5437  327.579   19.613  313.722   27.399  342.140   28.087   17.652   0.7761   18.436   0.7617 -0.7844601 1.087438 
1 1 1   29    7    2 o   3.8824   1.0554   10.467   11.590   13.102   16.139   7.6603   16.655   4.0354   1.4993   3.7294   1.4859 0.3060374 2.110861 
1 1 1   29    7    3 f   4.7643   1.1433   16.564   13.424   37.398   22.285   4.6989   16.817   5.9537   1.7533   3.5748   1.4678 2.378901 2.286626 
1 1 1   29    7    4 o   7.6589   1.0448   59.723   14.969   71.687   25.087   53.109   18.653   8.2193   1.5836   7.0986   1.3634 1.120681 2.089643 
1 1 1   29    7    5 o   7.0515   1.0575   46.394   14.787   84.268   24.792   25.483   18.422   9.0808   1.3651   5.0222   1.6154 4.058531 2.114907 
1 1 1   29    7    6 o   4.7598   1.1811   16.708   13.941   34.524   23.446   6.9657   17.338   5.7764   1.8186   3.7432   1.5075 2.033272 2.362181 
1 1 1   29    7    7 o   16.587   0.7840  279.386   26.008  279.341   36.533  279.431   37.033   16.588   1.1012   16.587   1.1163 0.7667542E-03 1.568068 
1 1 1   29    7    8 o   18.371   0.7795  344.390   28.504  315.949   41.082  370.793   39.582   17.619   1.1658   19.123   1.0350 -1.503448 1.558956 
1 1 1   29    7    9 o   17.157   0.7929  299.469   27.177  294.539   39.181  304.041   37.730   17.013   1.1515   17.301   1.0904 -0.2877235 1.585840 
1 1 1   29    7   10 o   20.078   0.7855  410.163   31.475  377.657   44.318  443.246   44.709   19.263   1.1504   20.893   1.0699 -1.630466 1.571028 
1 1 1   29    7   11 o   13.570   0.8866  188.844   23.961  206.999   33.734  170.357   34.040   14.246   1.1840   12.894   1.3201 1.352800 1.773219 
1 1 1   29    7   12 o   6.1392   1.3798   39.666   19.050   38.703   27.371   40.572   26.531   6.0901   1.9701   6.1882   1.9323 -0.9815598E-01 2.759561 
1 1 1   29    7   13 o   5.0002   1.3578   15.322   19.790   0.5279   26.685   33.404   29.501   4.1597   1.7859   5.8407   2.0456 -1.681064 2.715514 
1 1 1   29    7   14 o   7.6490   1.3737   64.414   21.057   66.190   29.403   62.544   30.170   7.7630   1.9074   7.5349   1.9772 0.2280083 2.747310 
1 1 1   29    7   15 o   9.1544   1.2412   90.699   22.102  105.741   30.818   74.770   31.715   10.082   1.5284   8.2272   1.9561 1.854418 2.482413 
1 1 1   29    7   16 o   15.713   0.9236  256.575   28.782  280.487   39.623  229.864   41.878   16.532   1.1984   14.895   1.4058 1.637559 1.847258 
1 1 1   29    7   17 o   9.8811   1.2557  110.775   23.325  145.583   31.849   70.509   34.255   11.854   1.3433   7.9076   2.1218 3.946882 2.511303 
1 1 1   29    7   18 o   7.4370   1.2170   61.046   16.782   61.498   20.220   60.044   30.084   7.5749   1.3857   7.2992   2.0011 0.2757645 2.434025 
1 1 1   29    7   19 o   5.4370   0.9539   27.167   13.442  -5.8347   18.953   60.567   19.066   3.2354   1.4429   7.6385   1.2480 -4.403089 1.907797 
1 1 1   29    7   20 o   8.1850   0.8982   69.775   14.700   71.374   21.028   68.247   20.558   8.2766   1.2704   8.0934   1.2700 0.1832533 1.796330 
1 1 1   29    7   21 f   5.8184   1.1334   37.560   13.624   39.598   19.234   35.509   19.300   5.9721   1.5843   5.6647   1.6213 0.3073664 2.266810 
1 1 1   29    7   22 o   7.6376   0.9560   62.633   14.251   68.298   20.206   57.026   20.102   8.0665   1.2524   7.2086   1.4447 0.8579187 1.911962 
1 1 1   29    7   23 o   6.2855   1.0882   44.334   13.675   36.649   19.419   51.894   19.260   5.7165   1.6228   6.8546   1.4502 -1.138104 2.176386 
1 1 1   29    7   24 o   4.6554   1.1317   22.334   12.869   27.342   18.315   17.450   18.086   5.0012   1.6109   4.3096   1.5899 0.6916118 2.263378 
1 1 1   29    7   25 o   7.7596   0.9564   66.873   14.056   44.079   19.658   90.713   20.104   6.2149   1.5785   9.3044   1.0804 -3.089516 1.912832 
1 1 1   29    7   26 o   5.6724   1.1111   37.123   13.048   38.491   18.432   35.749   18.472   5.7779   1.5590   5.5670   1.5836 0.2108893 2.222271 
1 1 1   29    7   27 o   5.1319   1.0852   30.042   12.738   16.961   18.035   43.063   17.994   4.1771   1.5782   6.0867   1.4901 -1.909582 2.170495 
1 1 1   29    7   28 o   3.3869   1.0126   4.2547   11.907   0.1468   16.852   8.3500   16.826   3.1835   1.3925   3.5903   1.4705 -0.4068615 2.025198 
1 1 1   29    7   29 o   3.0192   0.9691  -7.6850   12.595 -14.6993   16.416   2.3556   19.640   2.5732   1.2154   3.4652   1.5098 -0.8919625 1.938228 
1 1 1   29    7   30 o   4.6100   1.1480   24.962   13.056   24.454   17.205   25.651   20.048   4.5565   1.5641   4.6636   1.6810 -0.1070943 2.296099 
1 1 1   29    7   31 f   2.9681   0.9229  -5.8401   11.913   10.756   15.766 -27.9293   18.189   3.5671   1.4372   2.3692   1.1581 1.197992 1.845701 
1 1 1   29    8    0 o   12.284   0.6299  152.475   15.424  137.421   21.700  167.847   21.927   11.665   0.9301   12.902   0.8497 -1.237290 1.259834 
1 1 1   29    8    1 o   23.883   0.5411  573.855   25.831  546.386   36.077  602.751   37.002   23.295   0.7744   24.471   0.7560 -1.175972 1.082240 
1 1 1   29    8    2 o   8.0445   1.0451   76.749   14.955   43.596   25.164   94.853   18.596   6.4013   1.8569   9.6877   0.9598 -3.286393 2.090258 
1 1 1   29    8    3 o   15.969   0.6707  256.360   20.683  262.826   34.190  252.628   25.974   16.106   1.0614   15.832   0.8203 0.2741184 1.341429 
1 1 1   29    8    4 f   10.797   0.8135  117.842   16.837  120.385   28.274  116.444   20.958   10.864   1.3013   10.730   0.9766 0.1331491 1.626999 
1 1 1   29    8    5 o   13.623   0.7477  190.124   19.300  181.605   32.653  194.698   23.927   13.356   1.2225   13.891   0.8612 -0.5355024 1.495374 
1 1 1   29    8    6 o   16.806   0.7006  287.474   22.270  281.049   38.058  290.819   27.463   16.628   1.1444   16.984   0.8085 -0.3558426 1.401231 
1 1 1   29    8    7 o   4.3355   1.2110   9.0308   16.289  -4.6007   23.386   21.874   22.700   3.7219   1.6339   4.9491   1.7880 -1.227235 2.422082 
1 1 1   29    8    8 f   12.680   0.8906  164.836   22.471  147.898   32.047  181.218   31.516   12.020   1.3330   13.339   1.1814 -1.318363 1.781194 
1 1 1   29    8    9 f   14.533   0.8419  215.230   24.459  223.754   34.712  206.826   34.470   14.823   1.1709   14.242   1.2101 0.5804939 1.683867 
1 1 1   29    8   10 o   21.673   0.7818  477.940   33.858  503.075   48.015  453.082   47.750   22.249   1.0790   21.098   1.1316 1.151276 1.563631 
1 1 1   29    8   11 o   17.978   0.8043  330.040   28.851  355.152   40.742  304.779   40.862   18.679   1.0905   17.277   1.1825 1.401978 1.608618 
1 1 1   29    8   12 o   6.0453   1.2763   36.704   18.340   60.800   25.857   12.311   26.016   7.4786   1.7583   4.6120   1.8504 2.866629 2.552587 
1 1 1   29    8   13 o   11.465   1.1023  139.598   23.780   98.708   33.042  183.538   34.252   9.5568   1.7946   13.373   1.2806 -3.816286 2.204674 
1 1 1   29    8   14 o   6.1381   1.4417   38.509   20.695   32.026   27.970   46.352   30.763   5.7031   1.9922   6.5731   2.0847 -0.8700781 2.883495 
1 1 1   29    8   15 f   24.271   0.8283  604.657   40.109  648.639   56.499  559.974   56.948   25.187   1.1216   23.355   1.2192 1.831263 1.656615 
1 1 1   29    8   16 o   14.132   0.9323  206.375   26.342  207.591   36.871  205.108   37.647   14.181   1.3000   14.083   1.3366 0.9765530E-01 1.864562 
1 1 1   29    8   17 o   3.8052   1.2066  -9.7413   18.942 -14.8415   25.443  -3.3996   28.371   3.5102   1.6076   4.1003   1.7998 -0.5901651 2.413224 
1 1 1   29    8   18 o   7.9332   1.1543   62.721   16.821   50.241   20.224   90.734   30.299   6.7812   1.5278   9.0852   1.7307 -2.304020 2.308572 
1 1 1   29    8   19 o   8.5627   0.8617   76.063   14.757   76.651   20.942   75.483   20.797   8.5957   1.2182   8.5297   1.2191 0.6601715E-01 1.723414 
1 1 1   29    8   20 o   3.9515   1.0004   3.9052   12.696 -22.8660   17.905   30.977   18.005   2.5729   1.2305   5.3300   1.5777 -2.757125 2.000865 
1 1 1   29    8   21 o   4.7227   1.1375   22.459   13.148   29.631   18.575   15.258   18.613   5.2132   1.6151   4.2323   1.6022 0.9809308 2.274970 
1 1 1   29    8   22 o   4.4465   1.1315   18.309   13.088   25.757   18.883   11.424   18.156   4.9263   1.6387   3.9668   1.5606 0.9594588 2.262900 
1 1 1   29    8   23 o   9.4267   0.8033   92.890   15.133   92.349   21.776   93.396   21.046   9.3917   1.1593   9.4618   1.1122 -0.7003784E-01 1.606542 
1 1 1   29    8   24 o   4.6283   1.0738   20.868   12.439   7.1646   17.284   35.590   17.915   3.6405   1.4907   5.6162   1.5460 -1.975751 2.147631 
1 1 1   29    8   25 o   4.3705   1.0489   16.439   12.490  -1.4103   17.602   34.540   17.726   3.2321   1.4182   5.5089   1.5459 -2.276722 2.097872 
1 1 1   29    8   26 o   3.5166   1.0218   4.5839   12.204  -6.9569   17.559   15.366   16.973   2.9800   1.3535   4.0532   1.5311 -1.073174 2.043550 
1 1 1   29    8   27 o   3.5446   1.0257   6.1701   12.013   15.280   17.010  -2.8960   16.969   4.0208   1.5294   3.0684   1.3671 0.9523990 2.051346 
1 1 1   29    8   28 o   5.0094   1.0994   29.184   12.487   37.332   17.664   21.044   17.655   5.6161   1.5307   4.4028   1.5785 1.213245 2.198827 
1 1 1   29    8   29 o   3.8660   0.9622   6.9754   12.623   33.012   16.469 -30.1033   19.653   5.2514   1.4958   2.4806   1.2106 2.770854 1.924330 
1 1 1   29    8   30 o   3.9237   1.0839   14.608   12.641   20.342   16.648   6.8023   19.426   4.2481   1.5317   3.5993   1.5339 0.6488094 2.167742 
1 1 1   29    8   31 o   4.1631   1.0097   13.846   13.096   39.184   17.805 -16.0120   19.329   5.5829   1.5431   2.7433   1.3025 2.839619 2.019368 
1 1 1   29    9    0 o   3.4967   1.0066   0.5481   12.510 -23.0766   20.336   14.929   15.867   2.8497   1.3481   4.1437   1.4952 -1.294037 2.013154 
1 1 1   29    9    1 o   13.962   0.7363  204.479   19.046  177.423   32.721  218.342   23.422   13.202   1.2392   14.722   0.7955 -1.519973 1.472586 
1 1 1   29    9    2 o   9.1515   0.9021   81.832   15.993   99.702   26.992   72.165   19.854   9.8768   1.3664   8.4262   1.1781 1.450611 1.804174 
1 1 1   29    9    3 o   18.664   0.6647  351.858   23.676  352.629   39.979  351.442   29.382   18.650   1.0718   18.678   0.7866 -0.2732849E-01 1.329452 
1 1 1   29    9    4 o   5.0069   1.1328   25.617   13.919   5.6940   23.228   36.779   17.387   4.1400   1.7150   5.8737   1.4805 -1.733726 2.265636 
1 1 1   29    9    5 f   7.1935   1.1172   55.261   15.084   54.959   25.459   55.425   18.725   7.1332   1.7880   7.2538   1.3400 -0.1206017 2.234416 
1 1 1   29    9    6 o   23.388   0.6715  551.874   29.943  558.735   50.792  548.220   37.069   23.458   1.0826   23.318   0.7949 0.1401386 1.343094 
1 1 1   29    9    7 o   18.590   0.7856  353.974   28.737  279.747   40.318  430.622   40.970   16.564   1.2171   20.617   0.9936 -4.053209 1.571163 
1 1 1   29    9    8 o   6.4640   1.0575   38.814   17.799 -12.5333   25.330   88.905   25.018   3.6110   1.6343   9.3169   1.3426 -5.705910 2.115075 
1 1 1   29    9    9 o   10.583   0.9818  115.141   20.745  107.764   29.376  122.480   29.300   10.235   1.4351   10.931   1.3403 -0.6960135 1.963645 
1 1 1   29    9   10 o   9.2254   1.1094   89.661   19.966   82.995   28.430   96.147   28.045   8.7964   1.6772   9.6544   1.4525 -0.8580055 2.218709 
1 1 1   29    9   11 o   13.532   0.9026  187.480   24.306  213.764   35.138  163.365   33.658   14.456   1.2154   12.608   1.3348 1.847580 1.805206 
1 1 1   29    9   12 o   12.513   1.2869  160.706   32.207  160.706   32.207   0.0000   0.0000   12.513   1.2869  ?   ?       ?      ? 
1 1 1   29    9   13 o   7.2764   1.3853   58.247   20.600   57.560   28.686   58.979   29.602   7.2352   1.9418   7.3176   1.9762 -0.8234644E-01 2.770600 
1 1 1   29    9   14 o   8.8607   1.2621   86.999   21.909  120.135   30.801   53.065   31.170   10.768   1.4302   6.9530   2.0800 3.815429 2.524214 
1 1 1   29    9   15 o   27.033   0.8313  751.457   44.789  818.549   63.140  683.502   63.545   28.284   1.1162   25.782   1.2324 2.502262 1.662700 
1 1 1   29    9   16 o   5.2018   1.3923   22.570   20.154   14.177   29.092   30.316   27.948   4.8339   1.9506   5.5696   1.9872 -0.7356596 2.784564 
1 1 1   29    9   17 o   17.878   0.8610  330.714   30.765  337.802   43.015  323.291   44.019   18.088   1.1890   17.668   1.2457 0.4198360 1.722080 
1 1 1   29    9   18 o   8.0408   1.1937   69.453   17.336   68.161   20.537   72.655   32.337   8.0974   1.2681   7.9842   2.0227 0.1131330 2.387349 
1 1 1   29    9   19 o   4.0166   1.1026   10.607   12.989   2.9305   17.916   19.114   18.859   3.5211   1.4856   4.5121   1.6298 -0.9910314 2.205234 
1 1 1   29    9   20 o   5.3525   1.0328   29.471   13.497   54.339   18.779   2.8967   19.412   7.0748   1.3767   3.6303   1.5398 3.444507 2.065503 
1 1 1   29    9   21 o   7.3883   0.9898   59.212   14.194   74.481   20.395   44.871   19.767   8.4376   1.2086   6.3390   1.5679 2.098586 1.979614 
1 1 1   29    9   22 o   6.2554   1.0812   43.744   13.526   52.114   19.248   35.578   19.011   6.8717   1.4463   5.6391   1.6074 1.232528 2.162313 
1 1 1   29    9   23 o   3.4910   1.0293   2.6825   12.336  -6.1549   17.121   12.223   17.789   3.0113   1.3550   3.9707   1.5498 -0.9594033 2.058612 
1 1 1   29    9   24 o   7.7611   0.9421   66.206   14.041   79.353   19.707   52.651   20.011   8.6845   1.1346   6.8376   1.5042 1.846898 1.884106 
1 1 1   29    9   25 o   2.6869   0.8858 -13.5680   11.716 -18.8192   16.263  -7.9021   16.893   2.4772   1.1814   2.8965   1.3202 -0.4193478 1.771614 
1 1 1   29    9   26 o   5.5363   1.1036   36.007   12.979   28.122   18.577   43.527   18.141   4.9489   1.6244   6.1238   1.4944 -1.174870 2.207205 
1 1 1   29    9   27 o   9.2886   0.7824   92.820   14.429  104.626   20.373   80.938   20.438   9.9272   1.0261   8.6500   1.1814 1.277227 1.564773 
1 1 1   29    9   28 o   5.1050   1.0978   30.686   12.491   22.748   17.574   38.790   17.757   4.5015   1.5787   5.7085   1.5260 -1.206958 2.195691 
1 1 1   29    9   29 o   2.7919   0.9126  -9.6084   12.149  -2.8668   15.780 -19.4228   19.039   2.9182   1.3079   2.6656   1.2732 0.2525702 1.825290 
1 1 1   29    9   30 o   4.5481   1.1079   22.096   12.877   9.7867   17.080   38.310   19.602   3.5970   1.4784   5.4991   1.6504 -1.902140 2.215745 
1 1 1   29    9   31 o   4.0921   1.1179   17.327   13.219   9.9915   18.086   25.739   19.368   3.6193   1.5074   4.5649   1.6512 -0.9456000 2.235793 
1 1 1   29   10    0 f   10.350   0.8014  101.689   16.009  139.100   27.335   82.158   19.751   11.699   1.1683   8.9998   1.0973 2.699505 1.602773 
1 1 1   29   10    1 f   11.074   0.7864  124.862   16.849  122.856   27.428  126.078   21.354   10.981   1.2489   11.167   0.9561 -0.1859350 1.572863 
1 1 1   29   10    2 o   17.172   0.6738  297.464   22.217  300.807   37.089  295.593   27.745   17.221   1.0769   17.124   0.8101 0.9750748E-01 1.347566 
1 1 1   29   10    3 o   24.832   0.6625  625.311   31.267  617.625   53.063  629.398   38.698   24.671   1.0754   24.993   0.7742 -0.3214722 1.325089 
1 1 1   29   10    4 o   14.444   0.7330  215.876   19.942  197.972   33.747  225.482   24.719   13.938   1.2106   14.950   0.8267 -1.011847 1.465999 
1 1 1   29   10    5 o   21.531   0.6831  479.178   27.665  438.789   46.935  500.682   34.247   20.773   1.1297   22.289   0.7682 -1.516453 1.366193 
1 1 1   29   10    6 o   15.397   0.7039  240.172   20.867  240.278   34.523  240.111   26.194   15.373   1.1229   15.422   0.8493 -0.4913235E-01 1.407854 
1 1 1   29   10    7 o   5.8083   1.3041   34.518   17.242   42.956   24.714   26.517   24.066   6.3357   1.8409   5.2809   1.8477 1.054820 2.608237 
1 1 1   29   10    8 o   15.103   0.8225  232.367   24.798  251.570   35.505  214.076   34.651   15.720   1.1293   14.486   1.1960 1.234303 1.644930 
1 1 1   29   10    9 o   8.7152   1.1613   84.846   19.457   40.641   27.576  128.670   27.457   6.2125   1.9741   11.218   1.2238 -5.005357 2.322654 
1 1 1   29   10   10 o   10.866   0.9740  121.674   21.125  112.915   29.835  130.482   29.917   10.462   1.4259   11.269   1.3273 -0.8074799 1.948041 
1 1 1   29   10   11 o   3.8911   1.1807   0.2478   16.486   1.4288   23.161  -0.9650   23.471   3.9277   1.6744   3.8545   1.6650 0.7316113E-01 2.361330 
1 1 1   29   10   12 o   6.5247   1.9007   46.206   26.316   46.206   26.316   0.0000   0.0000   6.5247   1.9007  ?   ?       ?      ? 
1 1 1   29   10   13 o   7.6997   1.3663   65.941   21.383   49.151   30.614   81.938   29.881   6.7243   2.0718   8.6751   1.7819 -1.950790 2.732634 
1 1 1   29   10   14 o   3.8359   1.1827  -9.7728   18.148 -29.9221   25.316   11.531   26.031   3.1168   1.4830   4.5550   1.8427 -1.438248 2.365318 
1 1 1   29   10   15 o   4.9622   1.3248   17.534   19.186   34.588   26.547  -1.1126   27.759   5.7770   1.9432   4.1474   1.8011 1.629673 2.649507 
1 1 1   29   10   16 o   9.0960   1.2493   90.827   21.896   82.961   30.425   99.279   31.537   8.6572   1.8152   9.5349   1.7169 -0.8777056 2.498556 
1 1 1   29   10   17 o   6.6377   1.3907   46.464   20.771   25.888   27.904   72.034   31.106   5.2972   1.9708   7.9782   1.9629 -2.681055 2.781497 
1 1 1   29   10   18 o   3.2698   1.0568 -15.8862   14.477 -24.1210   17.631   1.1579   25.365   2.5153   1.2078   4.0242   1.7346 -1.508846 2.113634 
1 1 1   29   10   19 o   3.2024   0.9373 -11.8591   12.163   17.195   17.147 -41.2801   17.255   4.2952   1.5536   2.1097   1.0489 2.185494 1.874580 
1 1 1   29   10   20 f   3.3994   1.0262   1.5201   12.354   3.5408   17.524  -0.4764   17.419   3.5001   1.4726   3.2987   1.4296 0.2013464 2.052378 
1 1 1   29   10   21 o   4.5762   1.1060   20.080   12.998   7.3820   18.698   31.956   18.083   3.7809   1.5495   5.3716   1.5786 -1.590682 2.212064 
1 1 1   29   10   22 o   5.8004   1.0795   37.573   13.171   50.995   18.721   24.417   18.534   6.7947   1.4232   4.8060   1.6236 1.988684 2.159090 
1 1 1   29   10   23 o   11.141   0.7073  129.118   15.698  142.584   22.296  115.882   22.105   11.738   0.9497   10.543   1.0483 1.194721 1.414503 
1 1 1   29   10   24 o   8.5628   0.8410   77.967   14.359   83.186   20.089   72.517   20.530   8.8799   1.1311   8.2458   1.2449 0.6341829 1.682041 
1 1 1   29   10   25 f   7.5127   0.9256   62.066   13.611   64.323   19.202   59.788   19.297   7.7235   1.2431   7.3019   1.3717 0.4216247 1.851196 
1 1 1   29   10   26 o   3.5979   1.0245   4.9930   12.392   19.882   17.488 -10.0207   17.562   4.3415   1.5692   2.8543   1.3175 1.487194 2.048975 
1 1 1   29   10   27 o   4.7472   1.1125   25.405   12.582   18.095   17.531   33.170   18.069   4.2060   1.5626   5.2884   1.5840 -1.082378 2.225068 
1 1 1   29   10   28 o   4.9461   1.0965   28.961   12.284   22.295   17.252   35.817   17.495   4.4385   1.5636   5.4537   1.5376 -1.015165 2.193020 
1 1 1   29   10   29 o   4.7720   1.1524   27.543   13.200   28.534   17.769   26.322   19.719   4.8472   1.5885   4.6968   1.6699 0.1504493 2.304764 
1 1 1   29   10   30 o   3.7985   1.0424   7.5206   13.138 -13.4052   18.310   29.724   18.861   2.7366   1.2898   4.8604   1.6379 -2.123846 2.084782 
1 1 1   29   11    0 f   20.890   0.6621  447.480   26.184  421.134   44.214  461.711   32.495   20.370   1.0852   21.410   0.7589 -1.039284 1.324257 
1 1 1   29   11    1 o   3.0146   0.9549  -8.4482   12.247 -23.4989   19.936   0.6741   15.521   2.7953   1.3259   3.2339   1.3745 -0.4386156 1.909805 
1 1 1   29   11    2 o   6.4286   1.1394   43.120   14.203   49.451   23.638   39.543   17.767   6.7730   1.7367   6.0843   1.4753 0.6886511 2.278788 
1 1 1   29   11    3 o   17.473   0.6606  302.666   22.213  331.286   37.543  287.249   27.554   18.073   1.0387   16.874   0.8164 1.198561 1.321134 
1 1 1   29   11    4 o   16.227   0.6851  263.808   21.305  276.260   36.011  257.103   26.425   16.491   1.0918   15.962   0.8278 0.5290775 1.370145 
1 1 1   29   11    5 o   13.225   1.1342  181.269   29.845  184.764   40.470  177.103   44.189   13.389   1.5113   13.060   1.6918 0.3295050 2.268489 
1 1 1   29   11    6 o   3.5264   1.0763  -0.7494   13.309  -0.4592   22.398  -0.9078   16.548   3.7988   1.6337   3.2540   1.4018 0.5447354 2.152683 
1 1 1   29   11    7 o   9.3478   1.0759   91.845   19.403  110.229   27.877   74.573   27.022   10.364   1.3449   8.3315   1.6796 2.032499 2.151742 
1 1 1   29   11    8 o   9.0001   1.0920   85.020   19.260   88.088   27.525   82.077   26.959   9.2307   1.4909   8.7694   1.5959 0.4613047 2.183975 
1 1 1   29   11    9 f   15.706   0.8124  251.682   25.511  260.709   36.383  242.952   35.779   15.986   1.1380   15.426   1.1597 0.5598707 1.624788 
1 1 1   29   11   10 o   8.8346   1.1714   83.245   20.025   60.158   27.695  108.538   28.988   7.4130   1.8686   10.256   1.4132 -2.843136 2.342793 
1 1 1   29   11   11 o   7.3082   1.3065   58.458   19.082   59.728   27.818   57.330   26.224   7.3767   1.8800   7.2396   1.8147 0.1371365 2.612949 
1 1 1   29   11   12 o   6.1974   1.5247   41.481   18.769   41.481   18.769   0.0000   0.0000   6.1974   1.5247  ?   ?       ?      ? 
1 1 1   29   11   13 o   12.842   0.9698  171.939   24.677  193.327   34.373  149.192   35.448   13.708   1.2537   11.976   1.4799 1.731710 1.939577 
1 1 1   29   11   14 o   7.4805   1.2499   61.700   20.532   97.357   28.588   23.712   29.507   9.6607   1.4796   5.3004   2.0148 4.360317 2.499700 
1 1 1   29   11   15 o   3.7813   1.1689  -9.4079   17.767 -28.6798   24.721   11.181   25.552   3.0811   1.4659   4.4814   1.8211 -1.400329 2.337779 
1 1 1   29   11   16 o   7.5021   1.3639   63.249   20.611   56.840   28.499   70.277   29.843   7.1016   1.9479   7.9026   1.9095 -0.8009558 2.727769 
1 1 1   29   11   17 f   10.598   1.0747  118.649   22.673  104.259   31.391  134.346   32.785   9.9011   1.5852   11.294   1.4514 -1.392879 2.149318 
1 1 1   29   11   18 o   12.124   0.9306  162.091   19.844  173.581   23.655  134.804   36.454   13.031   0.9077   11.218   1.6249 1.813339 1.861189 
1 1 1   29   11   19 o   9.6364   0.7778   96.223   14.987   95.392   20.957   97.093   21.440   9.5963   1.0919   9.6765   1.1078 -0.8021832E-01 1.555515 
1 1 1   29   11   20 o   12.200   0.6834  153.347   16.667  154.793   23.258  151.820   23.895   12.266   0.9481   12.135   0.9846 0.1316729 1.366826 
1 1 1   29   11   21 o   3.0200   0.9357 -12.3333   12.243 -34.6917   17.355   9.8145   17.273   2.2334   1.0996   3.8066   1.5143 -1.573190 1.871434 
1 1 1   29   11   22 o   5.0252   0.9686   23.517   12.695   52.847   18.006  -5.4784   17.903   6.9407   1.3457   3.1097   1.3935 3.831011 1.937191 
1 1 1   29   11   23 o   2.8206   0.9084 -10.9341   11.751   0.1743   16.308 -22.9316   16.948   3.1954   1.3841   2.4458   1.1769 0.7496316 1.816760 
1 1 1   29   11   24 o   4.1127   1.0849   13.517   12.634   2.4177   17.324   26.128   18.466   3.3699   1.4427   4.8556   1.6208 -1.485649 2.169810 
1 1 1   29   11   25 o   4.8556   1.0396   25.414   12.435   43.154   17.396   6.8782   17.782   6.1192   1.4446   3.5919   1.4953 2.527331 2.079120 
1 1 1   29   11   26 o   7.2616   0.9893   59.804   13.942   81.600   20.335   40.470   19.152   8.6909   1.1699   5.8323   1.5956 2.858562 1.978562 
1 1 1   29   11   27 o   7.5497   0.9697   64.917   14.051   68.352   20.967   62.117   18.930   7.7061   1.4125   7.3933   1.3291 0.3128133 1.939475 
1 1 1   29   11   28 o   2.9818   0.9521  -3.9863   11.991  -3.7577   18.112  -4.1646   15.999   3.0788   1.3887   2.8848   1.3029 0.1939714 1.904234 
1 1 1   29   11   29 o   3.5911   1.1031   5.1083   14.493   5.6373   22.917   4.7557   18.709   3.7327   1.6285   3.4494   1.4883 0.2832987 2.206150 
1 1 1   29   11   30 o   6.5132   1.2475   55.204   16.534   67.200   25.702   46.735   21.596   7.0813   1.8084   5.9452   1.7189 1.136183 2.495001 
1 1 1   29   12    0 o   11.063   1.1028  141.313   18.783  105.192   38.491  152.603   21.518   9.8340   2.0245   12.291   0.8754 -2.457077 2.205653 
1 1 1   29   12    1 o   19.416   0.7017  363.912   25.352  431.213   46.676  335.750   30.194   20.591   1.1334   18.241   0.8276 2.350113 1.403433 
1 1 1   29   12    2 o   10.227   0.9468  118.486   16.866   79.435   27.705  141.481   21.259   8.6218   1.6670   11.831   0.8984 -3.209413 1.893663 
1 1 1   29   12    3 o   8.5936   1.0307   82.874   15.901   60.427   26.361   95.715   19.937   7.4723   1.7878   9.7149   1.0261 -2.242565 2.061368 
1 1 1   29   12    4 o   6.5751   1.1153   48.928   14.927   28.875   24.543   60.699   18.804   5.4377   1.8680   7.7126   1.2190 -2.274851 2.230601 
1 1 1   29   12    5 o   6.5225   1.1595   43.668   14.581   54.491   24.842   37.979   18.010   7.0915   1.7599   5.9536   1.5102 1.137880 2.319035 
1 1 1   29   12    6 f   3.9108   1.1124   7.4512   13.685  -5.5290   22.616   14.949   17.189   3.6124   1.5955   4.2092   1.5505 -0.5968904 2.224728 
1 1 1   29   12    7 o   15.808   0.8062  255.054   25.474  249.522   36.416  260.355   35.646   15.633   1.1647   15.983   1.1152 -0.3494320 1.612493 
1 1 1   29   12    8 o   17.639   0.8014  317.538   28.240  298.680   39.765  336.725   40.111   17.102   1.1626   18.177   1.1033 -1.075317 1.602805 
1 1 1   29   12    9 o   10.195   1.0376  110.055   20.298   89.636   29.006  129.651   28.415   9.1473   1.6460   11.243   1.2637 -2.095407 2.075201 
1 1 1   29   12   10 o   16.061   0.8098  263.615   26.009  265.207   37.023  262.063   36.546   16.107   1.1493   16.014   1.1411 0.9326935E-01 1.619508 
1 1 1   29   12   11 o   21.681   0.7884  482.120   34.034  437.036   48.586  525.558   47.690   20.656   1.1761   22.706   1.0502 -2.050232 1.576719 
1 1 1   29   12   12 o   16.823   1.2023  290.551   40.454  290.551   40.454   0.0000   0.0000   16.823   1.2023  ?   ?       ?      ? 
1 1 1   29   12   13 o   12.705   0.9857  166.910   24.985  152.275   34.188  183.687   36.605   12.104   1.4123   13.307   1.3754 -1.202906 1.971395 
1 1 1   29   12   14 o   12.174   1.0429  155.070   24.581  108.761   33.451  209.423   36.241   10.129   1.6512   14.220   1.2743 -4.090220 2.085758 
1 1 1   29   12   15 o   4.4977   1.3124   9.0354   19.037   4.3342   25.302   15.169   28.900   4.1578   1.7604   4.8375   1.9470 -0.6797266 2.624829 
1 1 1   29   12   16 o   10.769   1.0545  122.568   22.682  125.376   31.538  119.558   32.646   10.915   1.4448   10.624   1.5365 0.2908678 2.109036 
1 1 1   29   12   17 o   6.2288   1.2324   44.904   15.710   50.041   18.903   33.432   28.248   6.7753   1.4394   5.6824   2.0009 1.092935 2.464892 
1 1 1   29   12   18 o   11.157   1.0615  146.206   19.612  163.298   23.475  106.705   35.687   12.619   0.9302   9.6953   1.9084 2.923224 2.123000 
1 1 1   29   12   19 o   12.019   0.7053  149.713   16.842  167.823   23.707  131.260   23.930   12.781   0.9274   11.257   1.0629 1.524524 1.410617 
1 1 1   29   12   20 o   13.138   0.6480  177.457   17.024  174.233   24.058  180.690   24.092   13.015   0.9243   13.260   0.9084 -0.2452383 1.295943 
1 1 1   29   12   21 o   11.773   0.6981  143.764   16.385  156.161   23.155  131.330   23.190   12.300   0.9412   11.245   1.0311 1.055232 1.396117 
1 1 1   29   12   22 o   6.3164   1.0986   45.112   13.790   49.736   20.058   40.968   18.990   6.6294   1.5419   6.0035   1.5654 0.6259160 2.197266 
1 1 1   29   12   23 o   3.5373   1.0589   3.5644   13.015   8.3662   18.860  -0.8014   17.984   3.7886   1.5549   3.2861   1.4379 0.5025163 2.117842 
1 1 1   29   12   24 o   5.2682   1.1179   32.420   13.480   18.794   19.997   43.768   18.249   4.3841   1.6605   6.1523   1.4973 -1.768131 2.235866 
1 1 1   29   12   25 o   9.5713   0.9850  103.425   17.345   99.255   29.118  105.719   21.594   9.1919   1.6443   9.9506   1.0850 -0.7586355 1.970002 
1 1 1   29   12   26 o   4.5120   1.1687   22.240   14.003   12.136   24.124   27.375   17.197   4.1743   1.7400   4.8498   1.5608 -0.6754551 2.337467 
1 1 1   29   12   27 o   3.8663   1.0811   11.158   13.744 -11.0532   23.144   23.259   17.083   3.2337   1.4996   4.4988   1.5577 -1.265123 2.162247 
1 1 1   29   12   28 o   5.3304   1.2418   33.592   15.936   52.825   24.441   19.368   21.018   6.3557   1.8261   4.3051   1.6834 2.050609 2.483648 
1 1 1   29   12   29 o   3.5877   1.0948   6.2515   14.449  -1.2581   22.782   11.305   18.689   3.4428   1.5548   3.7326   1.5416 -0.2897985 2.189533 
1 1 1   29   13    0 o   10.899   0.9520  120.235   20.751   0.0000   0.0000  120.235   20.751  ?   ?    10.899   0.9520      ?      ? 
1 1 1   29   13    1 o   5.6088   1.5273   33.530   17.594   0.0000   0.0000   33.530   17.594  ?   ?    5.6088   1.5273      ?      ? 
1 1 1   29   13    2 o   10.731   0.9748  116.695   20.922   0.0000   0.0000  116.695   20.922  ?   ?    10.731   0.9748      ?      ? 
1 1 1   29   13    3 o   5.1844   1.5678   28.141   17.639   0.0000   0.0000   28.141   17.639  ?   ?    5.1844   1.5678      ?      ? 
1 1 1   29   13    4 o   27.823   0.6903  794.609   36.033  757.043   62.116  813.662   44.237   27.250   1.1398   28.396   0.7789 -1.145964 1.380502 
1 1 1   29   13    5 o   11.728   0.7812  133.907   17.751  165.730   29.990  116.746   22.023   12.738   1.1772   10.718   1.0274 2.020159 1.562446 
1 1 1   29   13    6 o   7.5176   1.0391   52.909   15.011   96.695   25.604   29.976   18.530   9.7021   1.3195   5.3331   1.6056 4.368995 2.078247 
1 1 1   29   13    7 o   4.7291   1.2923   9.8269   18.507   33.117   27.991  -8.2628   24.669   5.7751   1.9943   3.6832   1.6442 2.091864 2.584659 
1 1 1   29   13    8 o   10.296   1.3685  109.267   28.180   0.0000   0.0000  109.267   28.180  ?   ?    10.296   1.3685      ?      ? 
1 1 1   29   13    9 o   11.731   1.3266  141.778   31.126   0.0000   0.0000  141.778   31.126  ?   ?    11.731   1.3266      ?      ? 
1 1 1   29   13   10 o   17.803   1.1315  324.211   40.288   0.0000   0.0000  324.211   40.288  ?   ?    17.803   1.1315      ?      ? 
1 1 1   29   13   11 o   7.2617   1.9050   58.318   28.011   58.318   28.011   0.0000   0.0000   7.2617   1.9050  ?   ?       ?      ? 
1 1 1   29   13   12 o   13.694   1.2883  193.801   35.284  193.801   35.284   0.0000   0.0000   13.694   1.2883  ?   ?       ?      ? 
1 1 1   29   13   13 o   14.498   0.9023  217.709   26.156  213.757   36.516  221.874   37.484   14.365   1.2710   14.631   1.2810 -0.2661819 1.804576 
1 1 1   29   13   14 o   7.3444   1.3508   60.526   20.068   54.222   27.804   67.381   28.996   6.9450   1.9315   7.7438   1.8890 -0.7988291 2.701683 
1 1 1   29   13   15 o   5.2504   1.3758   24.115   19.970   37.457   27.664   9.5964   28.858   5.9125   1.9837   4.5883   1.9070 1.324188 2.751677 
1 1 1   29   13   16 o   18.448   0.8591  357.601   31.212  419.732   43.674  292.742   44.622   20.176   1.0823   16.719   1.3345 3.456947 1.718199 
1 1 1   29   13   17 f   8.0893   1.1579   69.835   17.031   66.813   20.327   76.950   31.195   7.9867   1.2726   8.1919   1.9348 -0.2052217 2.315822 
1 1 1   29   13   18 o   5.8080   1.3287   37.132   17.004   37.268   20.751   36.853   29.667   5.7724   1.6896   5.8436   2.0511 -0.7115602E-01 2.657419 
1 1 1   29   13   19 o   10.293   0.7821  111.597   15.874   97.864   23.437  123.238   21.577   9.6602   1.2131   10.926   0.9874 -1.266203 1.564122 
1 1 1   29   13   20 o   5.0841   1.1233   28.342   13.399   15.454   20.063   38.719   18.002   4.2922   1.6540   5.8760   1.5202 -1.583814 2.246516 
1 1 1   29   13   21 o   4.4256   1.2060   16.933   14.602   17.143   24.739   16.821   18.089   4.5930   1.8169   4.2582   1.5863 0.3348126 2.411945 
1 1 1   29   13   22 o   4.1913   1.1610   14.634   13.925   9.2596   23.756   17.448   17.187   4.1448   1.7271   4.2378   1.5520 -0.9292459E-01 2.321949 
1 1 1   29   13   23 o   2.9448   0.9536 -26.4559   12.912   9.9632   21.551 -46.8477   16.126   4.0060   1.6551   1.8836   0.9477 2.122406 1.907204 
1 1 1   29   13   24 o   8.6015   0.9744   78.430   16.127   95.544   27.660   69.616   19.850   9.2018   1.5029   8.0011   1.2404 1.200726 1.948716 
1 1 1   29   13   25 o   8.0475   1.1018   79.834   16.154   60.683   27.417   90.018   19.993   6.9279   1.9149   9.1670   1.0905 -2.239057 2.203608 
1 1 1   29   13   26 o   5.2147   1.1313   32.833   13.114   26.769   19.056   38.288   18.076   4.7847   1.6459   5.6447   1.5526 -0.8599896 2.262619 
1 1 1   29   13   27 o   5.9126   1.1271   43.115   13.608   43.459   19.992   42.818   18.574   5.9067   1.6361   5.9186   1.5506 -0.1181507E-01 2.254148 
1 1 1   29   13   28 o   3.8515   1.0505   7.9957   13.080 -11.2933   17.844   30.394   19.229   2.7714   1.2957   4.9315   1.6538 -2.160058 2.100977 
1 1 1   29   13   29 o   5.4455   1.0856   34.850   14.216   10.888   19.247   63.613   21.087   3.7202   1.5528   7.1708   1.5177 -3.450560 2.171249 
1 1 1   29   14    0 o   3.9602   1.2107   2.4298   14.432  -4.1088   33.331   3.9385   16.011   4.4717   1.9571   3.4487   1.4258 1.023028 2.421427 
1 1 1   29   14    1 o   14.017   0.8644  198.696   24.233   0.0000   0.0000  198.696   24.233  ?   ?    14.017   0.8644      ?      ? 
1 1 1   29   14    2 o   7.0157   1.3979   52.348   18.926   0.0000   0.0000   52.348   18.926  ?   ?    7.0157   1.3979      ?      ? 
1 1 1   29   14    3 o   8.0053   1.1823   65.478   18.929   0.0000   0.0000   65.478   18.929  ?   ?    8.0053   1.1823      ?      ? 
1 1 1   29   14    4 o   7.5777   1.2148   58.752   18.411   0.0000   0.0000   58.752   18.411  ?   ?    7.5777   1.2148      ?      ? 
1 1 1   29   14    5 o   4.8540   1.5860   23.838   17.717   0.0000   0.0000   23.838   17.717  ?   ?    4.8540   1.5860      ?      ? 
1 1 1   29   14    6 o   9.8906   1.3935  100.934   27.566   0.0000   0.0000  100.934   27.566  ?   ?    9.8906   1.3935      ?      ? 
1 1 1   29   14    7 o   18.354   1.0862  343.597   39.870   0.0000   0.0000  343.597   39.870  ?   ?    18.354   1.0862      ?      ? 
1 1 1   29   14    8 o   13.347   1.1963  182.626   31.933   0.0000   0.0000  182.626   31.933  ?   ?    13.347   1.1963      ?      ? 
1 1 1   29   14    9 o   13.717   1.1961  193.054   32.812   0.0000   0.0000  193.054   32.812  ?   ?    13.717   1.1961      ?      ? 
1 1 1   29   14   10 o   9.1306   1.2406   94.588   21.540   64.733   32.672  117.541   28.647   7.6031   2.0858   10.658   1.3439 -3.055089 2.481242 
1 1 1   29   14   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   29   14   12 o   14.667   0.9311  223.585   27.212  199.623   37.994  248.822   38.992   13.836   1.3730   15.498   1.2580 -1.662356 1.862180 
1 1 1   29   14   13 o   9.5039   1.2061   98.929   22.076  100.231   31.683   97.702   30.775   9.5590   1.7205   9.4488   1.6906 0.1102028 2.412130 
1 1 1   29   14   14 o   4.7106   1.3486   10.759   19.861   25.833   30.776  -0.0000   26.001   5.3936   2.0558   4.0275   1.7461 1.366026 2.697241 
1 1 1   29   14   15 o   10.633   1.1993  123.924   24.675  111.555   35.931  134.964   33.944   9.9838   1.8681   11.281   1.5044 -1.297628 2.398581 
1 1 1   29   14   16 o   4.7643   1.3000  -3.9604   21.064   47.857   32.397 -41.9042   27.723   6.5013   2.1457   3.0273   1.4684 3.473945 2.600027 
1 1 1   29   14   17 o   10.245   1.1706  120.803   22.066  161.187   30.436   76.056   32.038   12.405   1.2268   8.0844   1.9939 4.320642 2.341107 
1 1 1   29   14   18 o   3.6532   1.1113   1.5451   14.112   3.8353   23.630   0.2753   17.595   3.9651   1.6908   3.3413   1.4424 0.6238070 2.222519 
1 1 1   29   14   19 o   7.1587   1.1595   55.228   15.760   70.033   26.524   47.148   19.595   7.8335   1.7384   6.4840   1.5348 1.349560 2.319000 
1 1 1   29   14   20 o   10.524   0.8519  111.557   17.217  136.728   29.739   98.868   21.115   11.323   1.3132   9.7250   1.0856 1.598063 1.703825 
1 1 1   29   14   21 o   4.4507   1.1767   13.762   14.419   33.899   23.673   1.8858   18.180   5.4714   1.8350   3.4301   1.4734 2.041349 2.353334 
1 1 1   29   14   22 o   9.3792   0.8038   93.386   15.053   94.878   21.986   92.069   20.651   9.4358   1.1650   9.3227   1.1076 0.1130857 1.607507 
1 1 1   29   14   23 o   5.8837   1.1288   41.285   13.642   37.205   20.670   44.435   18.160   5.5813   1.6992   6.1861   1.4863 -0.6047916 2.257550 
1 1 1   29   14   24 o   3.4599   1.0372   3.8913   12.474   9.9523   18.669  -0.9977   16.767   3.7931   1.5507   3.1267   1.3777 0.6663809 2.074323 
1 1 1   29   14   25 o   4.3947   0.9854   17.843   12.288  -8.6239   18.187   40.075   16.669   2.9383   1.3506   5.8510   1.4353 -2.912723 1.970846 
1 1 1   29   14   26 o   6.7446   0.9906   56.330   13.545   26.546   19.693   83.067   18.659   4.7329   1.6703   8.7563   1.0654 -4.023459 1.981150 
1 1 1   29   14   27 o   6.1622   1.0823   46.647   13.252   44.915   19.816   48.048   17.824   5.9912   1.6165   6.3332   1.4398 -0.3419790 2.164687 
1 1 1   29   14   28 o   8.9317   0.9257   94.635   15.516  113.048   21.208   73.428   22.760   10.143   1.0454   7.7206   1.5281 2.422246 1.851474 
1 1 1   29   15    0 f   14.833   0.8014  215.564   21.194  244.383   41.617  205.472   24.626   15.415   1.3499   14.251   0.8640 1.163264 1.602732 
1 1 1   29   15    1 o   10.672   0.9504   99.522   17.820  157.423   37.861   83.046   20.197   12.320   1.5366   9.0244   1.1190 3.295458 1.900889 
1 1 1   29   15    2 o   22.151   0.7058  476.616   28.600  553.013   54.086  446.964   33.696   23.267   1.1623   21.034   0.8010 2.232935 1.411553 
1 1 1   29   15    3 o   10.060   0.9103  102.287   17.253  108.818   30.297   99.153   20.989   10.252   1.4776   9.8676   1.0635 0.3843012 1.820589 
1 1 1   29   15    4 o   8.7896   0.9639   80.638   15.813   80.897   26.384   80.492   19.754   8.6982   1.5746   8.8811   1.1121 -0.1829157 1.927768 
1 1 1   29   15    5 o   5.5122   1.1916   32.813   14.363   24.513   24.050   37.414   17.907   5.1319   1.8421   5.8925   1.5120 -0.7605853 2.383109 
1 1 1   29   15    6 o   10.772   0.9605  121.209   20.373   99.065   29.150  142.354   28.485   9.7635   1.4928   11.781   1.2090 -2.017126 1.920947 
1 1 1   29   15    7 f   14.944   1.1450  228.643   34.223   0.0000   0.0000  228.643   34.223  ?   ?    14.944   1.1450      ?      ? 
1 1 1   29   15    8 f   15.082   1.1383  233.048   34.336   0.0000   0.0000  233.048   34.336  ?   ?    15.082   1.1383      ?      ? 
1 1 1   29   15    9 o   15.658   1.1682  251.910   36.583   0.0000   0.0000  251.910   36.583  ?   ?    15.658   1.1682      ?      ? 
1 1 1   29   15   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   29   15   11 f   18.321   1.2642  348.197   46.322  348.197   46.322   0.0000   0.0000   18.321   1.2642  ?   ?       ?      ? 
1 1 1   29   15   12 o   9.6592   1.7659  102.866   32.857   0.0000   0.0000  102.866   32.857  ?   ?    9.6592   1.7659      ?      ? 
1 1 1   29   15   13 o   15.991   1.2741  266.341   40.748   0.0000   0.0000  266.341   40.748  ?   ?    15.991   1.2741      ?      ? 
1 1 1   29   15   14 o   7.6419   1.8943   66.360   28.808   0.0000   0.0000   66.360   28.808  ?   ?    7.6419   1.8943      ?      ? 
1 1 1   29   15   15 o   4.2617   1.7771   7.9723   25.180   0.0000   0.0000   7.9723   25.180  ?   ?    4.2617   1.7771      ?      ? 
1 1 1   29   15   16 o   5.8260   2.0204   36.871   28.742   0.0000   0.0000   36.871   28.742  ?   ?    5.8260   2.0204      ?      ? 
1 1 1   29   15   17 o   6.8573   1.3702   53.450   20.376   34.729   28.006   74.505   29.700   5.6777   1.9929   8.0368   1.8810 -2.359160 2.740405 
1 1 1   29   15   18 o   16.218   0.6112  271.055   19.739  247.674   28.299  293.210   27.547   15.510   0.9123   16.926   0.8138 -1.415362 1.222480 
1 1 1   29   15   19 o   9.8938   0.7854  103.490   15.359   88.391   22.110  117.572   21.353   9.1485   1.2084   10.639   1.0035 -1.490698 1.570747 
1 1 1   29   15   20 o   4.2508   1.1024   17.150   12.530   10.633   18.504   22.668   17.027   3.8978   1.5617   4.6038   1.5562 -0.7059903 2.204713 
1 1 1   29   15   21 o   5.1200   0.8776   18.621   13.000   62.735   19.029 -19.9893   17.802   7.6437   1.2447   2.5962   1.2376 5.047527 1.755278 
1 1 1   29   15   22 o   9.2098   0.8287   91.164   15.232   92.956   22.360   89.613   20.807   9.2754   1.2053   9.1443   1.1377 0.1310787 1.657453 
1 1 1   29   15   23 o   9.3801   0.8019   94.732   14.993   92.408   21.925   96.774   20.549   9.2410   1.1863   9.5192   1.0793 -0.2781982 1.603839 
1 1 1   29   15   24 o   4.2446   1.1136   18.602   12.564   20.788   18.427   16.703   17.174   4.3975   1.6075   4.0917   1.5414 0.3058243 2.227117 
1 1 1   29   15   25 o   4.4710   1.1154   22.233   12.713   29.948   18.198   14.880   17.767   4.9793   1.6059   3.9628   1.5482 1.016485 2.230712 
1 1 1   29   15   26 o   6.3831   1.0052   50.411   13.225   27.917   19.413   69.890   18.066   4.7949   1.6605   7.9713   1.1332 -3.176417 2.010339 
1 1 1   29   15   27 o   3.3524   1.0129   5.4607   12.090   1.9478   18.015   8.3392   16.307   3.2547   1.4313   3.4502   1.4337 -0.1954727 2.025872 
1 1 1   29   16    0 o   19.714   0.7156  384.875   25.557  419.937   48.496  371.394   30.072   20.254   1.1972   19.174   0.7842 1.079496 1.431153 
1 1 1   29   16    1 o   8.4089   1.2358   94.075   17.088   42.433   36.955  108.120   19.273   6.4951   2.2885   10.323   0.9335 -3.827765 2.471544 
1 1 1   29   16    2 o   10.098   1.0318   95.251   17.805  126.955   38.490   86.621   20.082   10.982   1.7524   9.2137   1.0898 1.768467 2.063613 
1 1 1   29   16    3 o   19.937   0.6833  409.293   25.618  387.782   43.887  420.410   31.551   19.477   1.1266   20.398   0.7734 -0.9202766 1.366540 
1 1 1   29   16    4 o   4.2479   1.1603   13.471   13.766   6.3685   23.737   17.071   16.898   4.1728   1.7315   4.3230   1.5449 -0.1502461 2.320535 
1 1 1   29   16    5 o   12.987   0.7427  168.691   18.400  183.321   31.655  161.225   22.612   13.369   1.1839   12.605   0.8970 0.7640152 1.485335 
1 1 1   29   16    6 o   15.252   0.8100  238.248   24.697  246.771   35.501  230.256   34.378   15.516   1.1440   14.987   1.1469 0.5291290 1.619907 
1 1 1   29   16    7 f   10.125   1.1538  111.576   21.910   99.924   34.864  119.182   28.166   9.5171   1.8982   10.733   1.3122 -1.215522 2.307601 
1 1 1   29   16    8 o   5.8523   1.3721   36.266   19.237   23.797   29.491   45.499   25.379   5.2832   2.0128   6.4215   1.8654 -1.138257 2.744261 
1 1 1   29   16    9 o   14.711   0.8867  223.880   25.999  228.596   38.532  219.937   35.226   14.834   1.2988   14.587   1.2074 0.2465887 1.773304 
1 1 1   29   16   10 o   4.1660   1.8395  -4.3657   30.042  -4.3657   30.042   0.0000   0.0000   4.1660   1.8395  ?   ?       ?      ? 
1 1 1   29   16   11 f   9.8956   1.4943  103.421   29.573  103.421   29.573   0.0000   0.0000   9.8956   1.4943  ?   ?       ?      ? 
1 1 1   29   16   12 o   8.4509   1.7892   79.766   29.298   0.0000   0.0000   79.766   29.298  ?   ?    8.4509   1.7892      ?      ? 
1 1 1   29   16   13 o   16.303   1.2657  277.724   41.269   0.0000   0.0000  277.724   41.269  ?   ?    16.303   1.2657      ?      ? 
1 1 1   29   16   14 o   6.0057   1.3991   40.176   20.276   24.375   31.015   51.968   26.794   5.2778   2.0501   6.7335   1.9045 -1.455679 2.798220 
1 1 1   29   16   15 o   5.8152   1.4712   36.023   21.575   34.500   33.035   37.156   28.490   5.7964   2.1467   5.8341   2.0121 -0.3762150E-01 2.942312 
1 1 1   29   16   16 o   11.427   1.0875  141.588   24.699  131.220   35.965  150.841   33.978   10.972   1.6389   11.882   1.4298 -0.9094505 2.174968 
1 1 1   29   16   17 o   5.7016   1.4409   34.780   20.452   38.014   32.505   32.661   26.314   5.9043   2.1386   5.4990   1.9316 0.4052143 2.881795 
1 1 1   29   16   18 o   9.5143   1.1751  117.540   18.169   69.371   34.157  136.547   21.456   7.5355   2.1569   11.493   0.9334 -3.957517 2.350226 
1 1 1   29   16   19 o   7.3079   1.2224   57.328   16.294   75.625   30.673   50.136   19.231   7.9474   1.9454   6.6685   1.4805 1.278862 2.444739 
1 1 1   29   16   20 o   6.1500   1.0453   52.075   15.834  -8.6183   30.413   74.644   18.546   3.9005   1.7753   8.3995   1.1040 -4.499047 2.090567 
1 1 1   29   16   21 o   4.6799   1.2550   18.759   14.755   35.405   28.332   12.564   17.284   5.4835   1.9950   3.8763   1.5234 1.607137 2.510097 
1 1 1   29   16   22 o   7.9088   0.9609   69.960   14.565   90.238   21.282   52.097   19.975   9.1463   1.1634   6.6713   1.5297 2.475055 1.921858 
1 1 1   29   16   23 o   2.8811   0.9194  -6.9327   11.439   2.2649   16.778 -14.9224   15.637   3.2653   1.4091   2.4969   1.1815 0.7683549 1.838855 
1 1 1   29   16   24 o   9.4247   0.7997   97.238   14.975   91.554   21.978  102.163   20.458   9.1132   1.2059   9.7362   1.0506 -0.6230993 1.599334 
1 1 1   29   16   25 o   5.1240   1.1301   32.577   13.365   22.199   19.811   41.245   18.105   4.4396   1.6588   5.8084   1.5353 -1.368807 2.260262 
1 1 1   29   16   26 o   5.0095   1.1368   31.527   12.901   32.511   18.601   30.616   17.908   5.0727   1.6223   4.9463   1.5929 0.1263728 2.273575 
1 1 1   29   17    0 o   8.4955   1.1967   76.936   16.914   77.623   35.395   76.733   19.255   8.3267   2.1199   8.6644   1.1112 -0.3377266 2.393441 
1 1 1   29   17    1 o   23.703   0.6989  556.618   30.513  611.097   56.350  534.019   36.294   24.427   1.1534   22.979   0.7897 1.447947 1.397887 
1 1 1   29   17    2 o   16.952   0.7422  282.707   22.642  317.747   43.714  269.860   26.469   17.576   1.2436   16.328   0.8105 1.247261 1.484410 
1 1 1   29   17    3 o   18.263   0.6866  343.117   23.563  328.573   40.537  350.539   28.957   17.910   1.1317   18.616   0.7778 -0.7061901 1.373208 
1 1 1   29   17    4 o   5.3776   1.1910   29.120   13.808   37.100   23.139   24.708   17.208   5.8728   1.7998   4.8825   1.5603 0.9903655 2.381963 
1 1 1   29   17    5 o   8.8100   0.9404   77.147   15.818   91.793   27.598   69.981   19.304   9.3714   1.4725   8.2486   1.1701 1.122831 1.880792 
1 1 1   29   17    6 o   14.490   0.8484  216.727   24.572  212.421   35.123  220.855   34.389   14.339   1.2247   14.640   1.1745 -0.3007317 1.696852 
1 1 1   29   17    7 o   7.9328   1.2721   71.235   19.489   62.436   30.748   77.144   25.195   7.4274   2.0176   8.4382   1.5501 -1.010894 2.544282 
1 1 1   29   17    8 o   10.710   1.0451  118.314   22.015  134.103   35.166  108.138   28.232   11.254   1.5623   10.166   1.3886 1.088671 2.090235 
1 1 1   29   17    9 o   23.719   1.1822  582.222   56.080  582.222   56.080   0.0000   0.0000   23.719   1.1822  ?   ?       ?      ? 
1 1 1   29   17   10 o   16.771   0.9180  287.398   30.793  287.398   30.793   0.0000   0.0000   16.771   0.9180  ?   ?       ?      ? 
1 1 1   29   17   11 o   18.196   0.8402  337.473   30.575  337.473   30.575   0.0000   0.0000   18.196   0.8402  ?   ?       ?      ? 
1 1 1   29   17   12 o   6.7073   1.3932   51.662   21.361   27.184   31.524   72.444   29.047   5.4367   2.0786   7.9779   1.8555 -2.541182 2.786322 
1 1 1   29   17   13 o   8.3847   1.3179   81.697   22.236   55.513   32.488  104.774   30.499   6.8954   2.1359   9.8739   1.5445 -2.978436 2.635755 
1 1 1   29   17   14 o   8.1833   1.3725   77.217   22.139   87.014   32.388   68.625   30.331   8.6909   1.9150   7.6758   1.9668 1.015057 2.745095 
1 1 1   29   17   15 o   6.4305   1.3608   39.515   21.704   84.666   33.177   5.7364   28.696   8.5052   1.9863   4.3559   1.8605 4.149224 2.721619 
1 1 1   29   17   16 o   16.302   0.7566  270.806   23.496  257.560   28.819  297.063   40.575   15.811   0.9114   16.794   1.2080 -0.9832058 1.513266 
1 1 1   29   17   17 o   8.1574   1.1398   73.813   17.417   72.357   21.559   76.549   29.552   8.2329   1.3093   8.0819   1.8660 0.1510553 2.279546 
1 1 1   29   17   18 o   5.7191   1.0476   34.418   13.363   61.575   20.140   13.062   17.860   7.4430   1.4044   3.9953   1.5547 3.447756 2.095122 
1 1 1   29   17   19 o   4.5025   1.2423   18.311   14.572   15.415   30.444   19.172   16.597   4.6973   1.9561   4.3077   1.5319 0.3896351 2.484556 
1 1 1   29   17   20 o   3.7312   1.1580   2.4227   14.047   6.9216   29.910   1.1497   15.910   4.2997   1.8684   3.1627   1.3685 1.136920 2.315944 
1 1 1   29   17   21 o   6.8835   1.2763   52.590   16.113   73.414   31.827   45.413   18.684   7.5401   2.0545   6.2269   1.5148 1.313207 2.552578 
1 1 1   29   17   22 o   6.0254   1.2740   45.977   15.763   38.909   31.723   48.294   18.163   5.6081   2.0984   6.4426   1.4452 -0.8344812 2.547922 
1 1 1   29   17   23 o   4.1600   1.2208   9.8903   14.483   28.073   29.808   4.2712   16.570   4.9995   1.9891   3.3206   1.4159 1.678927 2.441632 
1 1 1   29   17   24 o   4.8875   0.9887   29.951   14.721 -39.9744   29.890   52.342   16.914   3.0435   1.4870   6.7316   1.3034 -3.688093 1.977399 
1 1 1   29   17   25 o   3.7806   1.1367   9.8604   14.067   5.5247   26.975   11.480   16.487   3.9124   1.7345   3.6487   1.4698 0.2637129 2.273488 
1 1 1   29   17   26 o   4.8924   1.2644   29.578   15.013   35.428   28.484   27.329   17.665   5.1104   1.9704   4.6743   1.5851 0.4360714 2.528799 
1 1 1   29   18    0 o   6.3073   1.1857   49.248   15.273   13.437   33.881   58.381   17.111   5.0699   2.0828   7.5447   1.1339 -2.474786 2.371454 
1 1 1   29   18    1 o   20.923   0.7147  440.207   27.034  463.000   51.007  431.303   31.879   21.204   1.2028   20.642   0.7722 0.5625401 1.429328 
1 1 1   29   18    2 o   6.9035   1.3023   38.776   15.753   85.941   35.752   27.413   17.548   8.7203   2.0792   5.0866   1.5688 3.633710 2.604647 
1 1 1   29   18    3 o   4.9771   0.9443   22.824   14.058 -33.8609   23.792   53.229   17.425   2.8836   1.3893   7.0705   1.2793 -4.186934 1.888578 
1 1 1   29   18    4 o   3.4634   1.0386  -9.3682   12.566   17.532   22.329 -21.8366   15.202   4.6091   1.7525   2.3178   1.1151 2.291305 2.077170 
1 1 1   29   18    5 o   6.4787   1.1149   48.279   14.757   30.187   24.282   58.875   18.583   5.4189   1.8582   7.5384   1.2325 -2.119492 2.229847 
1 1 1   29   18    6 o   3.2520   1.0285 -11.6491   14.558 -29.0653   21.113   4.1378   20.101   2.7402   1.3173   3.7637   1.5800 -1.023499 2.057071 
1 1 1   29   18    7 o   5.7018   1.1934   34.600   17.650  -3.8399   28.158   59.478   22.653   4.0452   1.7837   7.3584   1.5860 -3.313288 2.386840 
1 1 1   29   18    8 o   18.270   0.8077  345.936   29.345  336.168   43.499  354.095   39.754   17.997   1.2085   18.543   1.0719 -0.5459309 1.615396 
1 1 1   29   18    9 o   6.0928   2.1016   40.005   31.079   40.005   31.079   0.0000   0.0000   6.0928   2.1016  ?   ?       ?      ? 
1 1 1   29   18   10 o   5.9066   1.7320   38.899   21.789   38.899   21.789   0.0000   0.0000   5.9066   1.7320  ?   ?       ?      ? 
1 1 1   29   18   11 o   9.9704   1.0827  103.008   21.590  103.008   21.590   0.0000   0.0000   9.9704   1.0827  ?   ?       ?      ? 
1 1 1   29   18   12 o   12.539   1.0502  166.282   25.876  213.159   38.698  128.371   34.801   14.184   1.3642   10.894   1.5972 3.289597 2.100495 
1 1 1   29   18   13 o   5.7438   1.4292   34.377   20.086   43.858   31.874   28.133   25.869   6.2285   2.1291   5.2591   1.9074 0.9693747 2.858495 
1 1 1   29   18   14 o   8.2733   1.3488   76.636   21.903  105.981   34.260   56.350   28.485   9.6177   1.8482   6.9289   1.9650 2.688786 2.697637 
1 1 1   29   18   15 o   11.111   1.0475  133.208   23.193  138.609   34.533  128.770   31.303   11.288   1.5297   10.935   1.4314 0.3529253 2.094921 
1 1 1   29   18   16 o   9.7912   0.9524   98.798   17.880   89.212   21.937  117.771   30.863   9.1838   1.1943   10.399   1.4840 -1.214868 1.904894 
1 1 1   29   18   17 f   5.0633   1.2077   28.920   15.481   38.719   19.065   9.9475   26.528   5.8031   1.5938   4.3235   1.8150 1.479627 2.415479 
1 1 1   29   18   18 o   7.8899   0.9453   69.043   14.211   90.183   20.564   49.717   19.661   9.2129   1.1160   6.5669   1.5261 2.645996 1.890615 
1 1 1   29   18   19 o   5.1713   1.0257   30.951   12.806   7.5509   19.217   49.642   17.175   3.7171   1.5515   6.6255   1.3421 -2.908328 2.051432 
1 1 1   29   18   20 o   6.8306   1.0198   53.538   13.476   58.095   19.787   49.597   18.403   7.1079   1.4412   6.5533   1.4431 0.5546470 2.039550 
1 1 1   29   18   21 o   4.8236   1.1417   26.772   12.900   30.049   19.427   24.188   17.254   5.0388   1.6615   4.6084   1.5665 0.4303846 2.283489 
1 1 1   29   18   22 o   8.3114   0.8498   75.854   14.103   81.345   20.622   71.029   19.332   8.5944   1.1997   8.0283   1.2040 0.5660467 1.699652 
1 1 1   29   18   23 o   9.4399   0.7923   97.931   14.906   92.001   21.462  103.456   20.718   9.1206   1.1766   9.7592   1.0614 -0.6385860 1.584610 
1 1 1   29   18   24 o   4.3342   1.1095   21.843   12.361   21.538   18.050   22.113   16.964   4.3228   1.5893   4.3455   1.5484 -0.2261400E-01 2.218913 
1 1 1   29   18   25 o   5.0401   1.1714   32.584   13.656   29.236   18.641   36.461   20.062   4.8010   1.6282   5.2792   1.6844 -0.4782310 2.342767 
1 1 1   29   19    0 o   11.744   0.9879  152.546   19.931  126.389   37.898  162.547   23.433   10.864   1.7442   12.623   0.9282 -1.759543 1.975811 
1 1 1   29   19    1 o   11.364   0.9589  128.504   19.808  150.220   37.826  120.299   23.250   11.906   1.5886   10.821   1.0743 1.084588 1.917729 
1 1 1   29   19    2 o   8.8064   1.2423   91.787   18.491   70.143   36.570   99.221   21.433   7.7918   2.2322   9.8210   1.0912 -2.029151 2.484640 
1 1 1   29   19    3 o   3.1030   0.9894  -9.6265   12.961  -0.9095   19.832 -16.1257   17.124   3.5145   1.5243   2.6914   1.2618 0.8231182 1.978812 
1 1 1   29   19    4 o   16.291   0.7120  275.046   21.825  263.153   37.402  281.186   26.874   15.948   1.1726   16.633   0.8079 -0.6841497 1.423949 
1 1 1   29   19    5 o   6.6398   1.1499   45.624   14.536   60.843   25.301   38.127   17.759   7.3838   1.7415   5.8958   1.5019 1.488062 2.299716 
1 1 1   29   19    6 o   7.9630   1.1381   67.807   17.777   87.876   26.721   51.871   23.812   9.1186   1.4652   6.8075   1.7418 2.311066 2.276109 
1 1 1   29   19    7 o   13.372   0.8920  188.622   23.442  174.144   35.749  199.544   31.050   12.857   1.3903   13.888   1.1179 -1.031039 1.784012 
1 1 1   29   19    8 o   4.7929   1.9459   15.068   29.144   15.068   29.144   0.0000   0.0000   4.7929   1.9459  ?   ?       ?      ? 
1 1 1   29   19    9 o   6.8694   1.6077   52.742   21.697   52.742   21.697   0.0000   0.0000   6.8694   1.6077  ?   ?       ?      ? 
1 1 1   29   19   10 o   4.3457   1.6980   14.740   21.370   14.740   21.370   0.0000   0.0000   4.3457   1.6980  ?   ?       ?      ? 
1 1 1   29   19   11 o   7.7065   2.1117   70.503   33.513   70.503   33.513   0.0000   0.0000   7.7065   2.1117  ?   ?       ?      ? 
1 1 1   29   19   12 o   3.2419   1.0765 -21.6055   17.602 -17.2290   26.381 -25.1169   23.630   3.4547   1.6017   3.0291   1.4388 0.4255586 2.153048 
1 1 1   29   19   13 o   3.7126   1.1751  -8.1801   18.086   3.8096   26.899 -18.0723   24.433   4.1559   1.7888   3.2694   1.5244 0.8864968 2.350253 
1 1 1   29   19   14 f   5.0083   1.2669   23.064   18.254  -4.3926   28.228   42.798   23.931   3.9413   1.7591   6.0752   1.8236 -2.133903 2.533803 
1 1 1   29   19   15 o   5.5886   1.3870   34.667   20.158   17.759   30.877   47.226   26.611   4.8691   1.9929   6.3081   1.9296 -1.438977 2.773973 
1 1 1   29   19   16 o   4.4757   1.1606   18.381   15.315   32.199   18.961  -7.5512   25.976   5.3029   1.6299   3.6484   1.6528 1.654492 2.321279 
1 1 1   29   19   17 o   4.3338   1.1064   19.199   12.253   22.673   18.344   16.401   16.464   4.5772   1.6124   4.0904   1.5154 0.4868016 2.212746 
1 1 1   29   19   18 f   7.2484   0.9633   58.033   13.599   71.258   20.443   47.535   18.214   8.0812   1.2648   6.4156   1.4532 1.665686 1.926571 
1 1 1   29   19   19 o   3.1967   0.9835   0.9092   11.707   0.3342   17.483   1.3768   15.764   3.2435   1.4186   3.1499   1.3626 0.9365654E-01 1.966941 
1 1 1   29   19   20 o   4.0867   1.0615   14.433   12.102   28.493   18.000   2.8344   16.349   4.9198   1.5982   3.2536   1.3974 1.666225 2.122919 
1 1 1   29   19   21 o   3.9823   1.0873   13.908   13.016   24.240   17.832   2.1256   19.042   4.5707   1.5910   3.3939   1.4825 1.176802 2.174657 
1 1 1   29   19   22 o   5.6700   1.0816   38.973   13.734   59.691   19.621   19.073   19.230   7.1031   1.4306   4.2368   1.6226 2.866321 2.163226 
1 1 1   29   19   23 o   2.8680   0.9342 -11.8521   13.411   3.2170   16.473 -41.4707   23.094   3.2136   1.3915   2.5225   1.2470 0.6911101 1.868464 
1 1 1   29   19   24 o   3.6377   1.0828   6.8868   14.625   19.421   18.306 -15.2303   24.317   4.1543   1.5850   3.1211   1.4757 1.033216 2.165653 
1 1 1   29   20    0 f   5.1167   1.3516   13.794   17.322   47.681   34.244   2.1413   20.081   6.5681   2.2070   3.6654   1.5608 2.902757 2.703110 
1 1 1   29   20    1 o   10.418   1.0837  107.195   21.330  140.418   38.565   92.551   25.603   11.438   1.6858   9.3982   1.3621 2.039960 2.167330 
1 1 1   29   20    2 o   6.0877   1.4168   39.882   19.025   40.260   34.492   39.717   22.808   6.1869   2.2076   5.9886   1.7765 0.1983876 2.833587 
1 1 1   29   20    3 o   8.9565   1.0406   85.021   17.902  109.581   26.750   65.098   24.093   10.235   1.3067   7.6776   1.6199 2.557748 2.081289 
1 1 1   29   20    4 o   6.4879   1.2689   47.560   17.074   43.123   24.975   51.454   23.396   6.2033   1.8632   6.7725   1.7231 -0.5692062 2.537811 
1 1 1   29   20    5 o   10.954   0.9057  125.155   19.753  131.807   29.626  119.831   26.505   11.198   1.3229   10.709   1.2374 0.4881525 1.811437 
1 1 1   29   20    6 o   11.387   0.9293  140.191   20.500  109.442   30.344  166.010   27.806   10.120   1.4991   12.654   1.0987 -2.533268 1.858654 
1 1 1   29   20    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   29   20    8 o   4.1933   1.8410  -1.0488   29.700  -1.0488   29.700   0.0000   0.0000   4.1933   1.8410  ?   ?       ?      ? 
1 1 1   29   20    9 o   20.500   0.8358  430.002   34.267  430.002   34.267   0.0000   0.0000   20.500   0.8358  ?   ?       ?      ? 
1 1 1   29   20   10 o   5.7092   1.7408   36.718   21.682   36.718   21.682   0.0000   0.0000   5.7092   1.7408  ?   ?       ?      ? 
1 1 1   29   20   11 o   8.9281   1.2928   97.292   22.502   56.949   34.086  128.457   29.958   6.8888   2.1954   10.967   1.3658 -4.078579 2.585530 
1 1 1   29   20   12 o   5.8380   1.4003   34.939   20.124   57.944   31.167   18.491   26.354   6.9408   2.0807   4.7353   1.8747 2.205441 2.800640 
1 1 1   29   20   13 o   4.9602   1.3059   14.292   19.323   48.717   29.773 -10.7610   25.399   6.3866   2.0535   3.5338   1.6138 2.852777 2.611787 
1 1 1   29   20   14 o   5.3022   1.3488   27.832   20.240   2.2087   30.253   48.592   27.231   4.2443   1.8609   6.3601   1.9530 -2.115802 2.697626 
1 1 1   29   20   15 o   10.344   1.1237  119.167   23.125  136.173   34.659  105.522   31.047   11.013   1.5735   9.6739   1.6046 1.339532 2.247397 
1 1 1   29   20   16 o   9.2859   0.9616   92.885   17.223   87.009   21.435  103.590   28.930   8.9803   1.1934   9.5916   1.5081 -0.6112947 1.923187 
1 1 1   29   20   17 o   6.5593   1.0945   50.847   14.158   55.788   19.488   45.326   20.602   6.9635   1.4466   6.1551   1.6429 0.8084488 2.188998 
1 1 1   29   20   18 o   4.0165   1.0691   12.064   13.058   28.000   18.132  -5.1069   18.822   4.9038   1.6046   3.1292   1.4132 1.774623 2.138159 
1 1 1   29   20   19 o   4.6585   1.2107   24.515   14.848   28.498   18.286   16.807   25.438   4.9081   1.6116   4.4088   1.8072 0.4993167 2.421417 
1 1 1   29   20   20 o   5.6573   1.2522   37.586   15.510   27.217   19.410   55.897   25.794   4.7762   1.6601   6.5384   1.8752 -1.762128 2.504427 
1 1 1   29   20   21 o   7.5511   1.1586   67.828   16.317   61.284   20.062   80.615   28.045   7.1810   1.4469   7.9211   1.8098 -0.7401590 2.317110 
1 1 1   29   20   22 o   3.4493   1.0810   1.7497   14.224  -0.7591   17.761   6.2360   23.751   3.1291   1.3961   3.7694   1.6509 -0.6403182 2.162044 
1 1 1   29   20   23 o   2.8051   0.9310 -11.2856   13.064  -7.0841   16.532 -18.2709   21.317   2.7762   1.2804   2.8339   1.3518 -0.5768037E-01 1.861938 
1 1 1   29   21    0 f   3.6622   1.1596  -3.9794   14.964  -4.2893   31.078  -3.8859   17.073   4.2017   1.8623   3.1228   1.3824 1.078965 2.319267 
1 1 1   29   21    1 o   17.793   0.7510  318.287   24.728  351.083   45.262  304.333   29.523   18.328   1.2348   17.259   0.8553 1.068590 1.502094 
1 1 1   29   21    2 o   14.048   0.9279  224.028   22.377  171.791   41.474  245.480   26.578   12.599   1.6459   15.496   0.8576 -2.896592 1.855892 
1 1 1   29   21    3 o   10.523   0.8994  115.406   18.855  128.979   28.094  104.281   25.434   11.084   1.2673   9.9628   1.2765 1.121006 1.798753 
1 1 1   29   21    4 o   4.0100   1.1141   3.9622   15.186 -21.7470   22.280   26.272   20.755   3.0069   1.4189   5.0130   1.7180 -2.006106 2.228216 
1 1 1   29   21    5 o   8.8235   1.4579   83.177   25.728   83.177   25.728   0.0000   0.0000   8.8235   1.4579  ?   ?       ?      ? 
1 1 1   29   21    6 o   5.9559   1.8573   40.071   24.519   40.071   24.519   0.0000   0.0000   5.9559   1.8573  ?   ?       ?      ? 
1 1 1   29   21    7 f   3.6136   1.5220   4.0885   18.756   4.0885   18.756   0.0000   0.0000   3.6136   1.5220  ?   ?       ?      ? 
1 1 1   29   21    8 o   11.087   1.0954  128.139   24.290  128.139   24.290   0.0000   0.0000   11.087   1.0954  ?   ?       ?      ? 
1 1 1   29   21    9 o   3.4300   1.4942  -0.5168   19.226  -0.5168   19.226   0.0000   0.0000   3.4300   1.4942  ?   ?       ?      ? 
1 1 1   29   21   10 o   7.4181   1.5321   61.767   21.978   61.767   21.978   0.0000   0.0000   7.4181   1.5321  ?   ?       ?      ? 
1 1 1   29   21   11 o   4.8625   1.9726   18.384   29.922   18.384   29.922   0.0000   0.0000   4.8625   1.9726  ?   ?       ?      ? 
1 1 1   29   21   12 o   6.1481   1.5145   43.910   22.954   34.333   30.932   55.647   34.243   5.5940   2.0762   6.7022   2.2056 -1.108253 3.029074 
1 1 1   29   21   13 o   7.9207   1.4788   77.758   23.846   65.547   32.253   92.480   35.414   7.2176   2.1047   8.6237   2.0778 -1.406158 2.957560 
1 1 1   29   21   14 o   3.3686   1.1163 -28.4102   20.604   0.0000   26.395 -72.7258   32.965   3.8776   1.7175   2.8596   1.4263 1.017991 2.232523 
1 1 1   29   21   15 o   5.6579   1.5261   37.469   23.556   33.691   30.217   43.323   37.611   5.4007   2.0422   5.9151   2.2684 -0.5144310 3.052214 
1 1 1   29   21   16 o   4.1646   1.2947   3.5816   16.090  -0.2284   17.712   21.576   38.491   3.2380   1.4217   5.0911   2.1642 -1.853078 2.589369 
1 1 1   29   21   17 o   5.3837   1.1651   36.301   14.291   43.777   17.717   22.382   24.176   6.1111   1.4680   4.6563   1.8097 1.454717 2.330208 
1 1 1   29   21   18 o   3.8069   1.0841   8.7845   14.184   22.489   17.822 -14.8938   23.426   4.4624   1.5874   3.1515   1.4770 1.310830 2.168271 
1 1 1   29   21   19 o   8.5452   1.0555   84.272   16.689   80.502   20.512   91.655   28.703   8.5192   1.2039   8.5713   1.7340 -0.5208397E-01 2.110913 
1 1 1   29   21   20 o   4.9865   1.2086   26.436   14.750   13.388   18.462   49.470   24.528   3.8685   1.5564   6.1044   1.8494 -2.235959 2.417166 
1 1 1   29   21   21 o   3.2933   1.0016   1.5176   12.414  -9.5305   17.072   13.913   18.083   2.7468   1.2786   3.8398   1.5420 -1.092991 2.003106 
1 1 1   29   22    0 o   5.0358   1.4529   16.570   23.004   10.378   30.608   24.608   34.873   4.6561   1.9519   5.4155   2.1525 -0.7594261 2.905714 
1 1 1   29   22    1 o   11.947   1.2544  161.795   28.311  178.928   37.461  138.979   43.230   12.944   1.4471   10.950   2.0494 1.994178 2.508781 
1 1 1   29   22    2 o   3.5244   1.1834 -34.3803   23.018 -17.7287   30.046 -58.0363   35.813   3.7209   1.7196   3.3280   1.6264 0.3929243 2.366842 
1 1 1   29   22    3 o   11.196   1.0883  130.103   23.407  117.501   28.796  154.648   40.186   10.513   1.3695   11.878   1.6917 -1.364148 2.176520 
1 1 1   29   22    4 o   14.975   0.9711  221.270   27.945  161.224   34.745  331.264   47.026   12.281   1.4146   17.669   1.3307 -5.388412 1.942161 
1 1 1   29   22    5 o   8.1953   1.3709   85.366   21.872   98.617   26.113   54.217   40.037   9.6206   1.3571   6.7700   2.3824 2.850536 2.741806 
1 1 1   29   22    6 o   3.9884   1.5315   13.150   17.159   13.150   17.159   0.0000   0.0000   3.9884   1.5315  ?   ?       ?      ? 
1 1 1   29   22    7 o   4.4356   1.6659   18.175   20.031   18.175   20.031   0.0000   0.0000   4.4356   1.6659  ?   ?       ?      ? 
1 1 1   29   22    8 f   7.5133   1.4516   62.800   21.023   62.800   21.023   0.0000   0.0000   7.5133   1.4516  ?   ?       ?      ? 
1 1 1   29   22    9 o   8.8394   1.2694   83.421   22.442   83.421   22.442   0.0000   0.0000   8.8394   1.2694  ?   ?       ?      ? 
1 1 1   29   22   10 o   6.7239   1.5980   52.047   21.172   52.047   21.172   0.0000   0.0000   6.7239   1.5980  ?   ?       ?      ? 
1 1 1   29   22   11 o   4.2687   1.8406   6.5334   28.578   6.5334   28.578   0.0000   0.0000   4.2687   1.8406  ?   ?       ?      ? 
1 1 1   29   22   12 o   3.5080   1.6080  -9.8770   25.534  -9.8770   25.534   0.0000   0.0000   3.5080   1.6080  ?   ?       ?      ? 
1 1 1   29   22   13 o   7.1817   2.0631   66.549   31.201   66.549   31.201   0.0000   0.0000   7.1817   2.0631  ?   ?       ?      ? 
1 1 1   29   22   14 o   6.6926   2.0685   58.168   30.490   58.168   30.490   0.0000   0.0000   6.6926   2.0685  ?   ?       ?      ? 
1 1 1   29   22   15 o   2.5427   1.2068 -16.5501   16.563 -16.5501   16.563   0.0000   0.0000   2.5427   1.2068  ?   ?       ?      ? 
1 1 1   29   22   16 o   6.0395   1.5603   43.826   18.982   43.826   18.982   0.0000   0.0000   6.0395   1.5603  ?   ?       ?      ? 
1 1 1   29   22   17 o   4.9093   1.1132   30.018   15.417   46.653   18.198 -12.2739   29.016   6.2476   1.4793   3.5710   1.6638 2.676571 2.226332 
1 1 1   29   22   18 o   4.6726   1.2693   23.588   15.418   20.937   18.179   30.381   29.100   4.3235   1.5942   5.0217   1.9757 -0.6982489 2.538637 
1 1 1   29   22   19 f   6.1191   1.1765   48.139   14.651   49.705   18.723   45.666   23.532   6.3806   1.4936   5.8577   1.8183 0.5228572 2.353098 
1 1 1   29   22   20 o   3.7113   1.0198   8.3045   13.411   27.007   16.746 -25.1399   22.394   4.6633   1.5428   2.7594   1.3340 1.903943 2.039538 
1 1 1   29   23    0 o   5.5350   1.4036   26.385   17.384   18.945   19.861   50.762   35.950   4.4901   1.6642   6.5799   2.2608 -2.089804 2.807282 
1 1 1   29   23    1 o   6.3775   1.3779   49.154   18.643   54.224   21.498   33.774   37.442   6.9353   1.5846   5.8196   2.2548 1.115763 2.755885 
1 1 1   29   23    2 o   6.0567   1.3811   42.860   18.406   46.325   21.579   33.609   35.260   6.3677   1.6728   5.7458   2.1980 0.6219044 2.762149 
1 1 1   29   23    3 o   4.9283   1.3587   18.152   15.763   14.683   17.462   33.431   36.644   4.0961   1.5516   5.7605   2.2310 -1.664404 2.717486 
1 1 1   29   23    4 o   8.6495   1.2260   82.606   17.582   80.721   19.957   89.143   37.160   8.7651   1.1385   8.5340   2.1718 0.2310486 2.452078 
1 1 1   29   23    5 o   5.7913   1.3789   31.921   15.967   26.258   17.858   54.490   35.651   4.8928   1.5920   6.6898   2.2519 -1.797031 2.757753 
1 1 1   29   23    6 f   4.8461   1.5872   25.768   17.740   25.768   17.740   0.0000   0.0000   4.8461   1.5872  ?   ?       ?      ? 
1 1 1   29   23    7 o   9.6256   1.1702   98.241   22.528   98.241   22.528   0.0000   0.0000   9.6256   1.1702  ?   ?       ?      ? 
1 1 1   29   23    8 o   10.893   1.0780  125.118   23.485  125.118   23.485   0.0000   0.0000   10.893   1.0780  ?   ?       ?      ? 
1 1 1   29   23    9 o   5.7915   1.6785   39.609   20.569   39.609   20.569   0.0000   0.0000   5.7915   1.6785  ?   ?       ?      ? 
1 1 1   29   23   10 o   11.663   1.0388  144.122   24.230  144.122   24.230   0.0000   0.0000   11.663   1.0388  ?   ?       ?      ? 
1 1 1   29   23   11 o   7.1290   1.5090   65.209   23.172   53.761   30.663   80.450   35.380   6.4554   2.0849   7.8027   2.1820 -1.347354 3.017922 
1 1 1   29   23   12 o   5.2620   1.4412   30.920   21.523   30.404   28.742   31.580   32.475   5.2002   1.9856   5.3239   2.0895 -0.1236773 2.882457 
1 1 1   29   23   13 o   4.0412   1.2961  -9.2296   21.821 -23.4653   27.196   16.498   36.560   3.2422   1.5410   4.8403   2.0844 -1.598086 2.592232 
1 1 1   29   23   14 o   3.3728   1.1229 -22.4061   20.391  -3.3807   25.726 -54.5633   33.446   3.6609   1.6528   3.0848   1.5203 0.5760763 2.245723 
1 1 1   29   23   15 o   3.5555   1.1479  -1.2963   15.195   0.6548   16.951  -9.2805   34.289   3.1749   1.3925   3.9360   1.8253 -0.7610524 2.295785 
1 1 1   29   23   16 f   6.2202   1.0886   53.673   15.770   73.350   19.312   14.296   27.319   8.1395   1.1863   4.3010   1.8256 3.838523 2.177198 
1 1 1   29   23   17 o   3.0825   1.0291 -13.6804   14.130 -17.3843   16.441  -3.2139   27.638   2.4699   1.1807   3.6951   1.6859 -1.225198 2.058213 
1 1 1   29   23   18 o   2.8771   0.9689 -13.0574   13.355 -11.4149   15.440 -17.9350   26.607   2.5380   1.1925   3.2162   1.5274 -0.6781833 1.937796 
1 1 1   29   24    0 o   3.9684   1.1658   3.8497   17.147   20.933   19.802 -47.3400   34.279   4.5795   1.6676   3.3573   1.6295 1.222201 2.331544 
1 1 1   29   24    1 o   17.161   0.7878  290.727   24.823  264.239   29.215  359.496   47.074   15.980   0.9141   18.342   1.2832 -2.362041 1.575536 
1 1 1   29   24    2 o   6.1760   1.2971   49.175   18.783   62.421   21.960   13.070   36.257   7.4323   1.5284   4.9196   2.0961 2.512677 2.594117 
1 1 1   29   24    3 o   3.5865   1.1326  -1.7542   15.520   6.7953   17.344 -36.0933   34.760   3.6023   1.4862   3.5707   1.7095 0.3159022E-01 2.265256 
1 1 1   29   24    4 o   13.056   0.9237  177.823   20.596  172.341   23.550  195.657   42.476   12.884   0.9139   13.228   1.6055 -0.3446560 1.847401 
1 1 1   29   24    5 o   5.5206   1.5441   35.113   17.717   35.113   17.717   0.0000   0.0000   5.5206   1.5441  ?   ?       ?      ? 
1 1 1   29   24    6 f   7.1406   1.3584   57.220   18.691   57.220   18.691   0.0000   0.0000   7.1406   1.3584  ?   ?       ?      ? 
1 1 1   29   24    7 o   2.9727   1.3615  -8.5752   18.251  -8.5752   18.251   0.0000   0.0000   2.9727   1.3615  ?   ?       ?      ? 
1 1 1   29   24    8 o   3.6540   1.5310   6.8539   18.815   6.8539   18.815   0.0000   0.0000   3.6540   1.5310  ?   ?       ?      ? 
1 1 1   29   24    9 o   3.4576   1.4881   3.0765   18.613   3.0765   18.613   0.0000   0.0000   3.4576   1.4881  ?   ?       ?      ? 
1 1 1   29   24   10 o   10.705   1.5867  131.775   33.971  131.775   33.971   0.0000   0.0000   10.705   1.5867  ?   ?       ?      ? 
1 1 1   29   24   11 o   7.0949   1.4163   63.236   22.318   36.500   30.027   96.236   33.359   5.4786   2.0432   8.7112   1.9619 -3.232596 2.832599 
1 1 1   29   24   12 o   4.5523   1.3849   13.155   22.019   8.3751   27.643   21.450   36.418   4.1615   1.8022   4.9430   2.1033 -0.7815194 2.769802 
1 1 1   29   24   13 o   4.1739   1.2959  -0.5010   21.000 -19.1472   26.918   28.494   33.567   3.2779   1.5507   5.0700   2.0768 -1.792097 2.591891 
1 1 1   29   24   14 o   8.2414   1.4607   89.692   24.239   66.444   31.664  122.598   37.671   6.8840   2.1047   9.5988   2.0259 -2.714832 2.921320 
1 1 1   29   24   15 o   5.7551   1.3168   44.372   16.349   46.244   18.375   37.265   35.810   6.1632   1.5040   5.3471   2.1619 0.8160853 2.633604 
1 1 1   29   24   16 o   3.6635   1.0161   7.6876   12.876   25.242   16.796 -17.3381   20.054   4.5542   1.5456   2.7728   1.3195 1.781390 2.032215 
1 1 1   29   24   17 o   3.0778   0.9889  -3.3924   13.015  -3.8669   16.796  -2.6796   20.588   2.9171   1.3245   3.2386   1.4689 -0.3215933 1.977833 
1 1 1   29   25    0 o   14.009   0.8842  209.124   22.330  206.002   26.399  216.975   41.861   14.047   0.9397   13.970   1.4982 0.7698250E-01 1.768473 
1 1 1   29   25    1 o   4.4156   1.2908   5.8979   16.601  -3.8181   19.139   35.423   33.363   3.2348   1.4458   5.5963   2.1387 -2.361587 2.581568 
1 1 1   29   25    2 o   13.921   0.9533  223.926   22.830  239.150   26.991  185.646   42.799   15.146   0.8910   12.695   1.6857 2.451395 1.906685 
1 1 1   29   25    3 o   6.6082   1.3397   40.121   17.530   22.632   20.152   94.518   35.541   4.6076   1.6816   8.6088   2.0861 -4.001209 2.679441 
1 1 1   29   25    4 o   4.3102   1.2358   15.904   14.757   18.714   16.358   3.6259   34.193   4.2281   1.5191   4.3923   1.9497 -0.1641955 2.471636 
1 1 1   29   25    5 o   2.0230   1.0034 -33.7970   15.420 -33.7970   15.420   0.0000   0.0000   2.0230   1.0034  ?   ?       ?      ? 
1 1 1   29   25    6 o   6.5745   1.4439   49.893   18.466   49.893   18.466   0.0000   0.0000   6.5745   1.4439  ?   ?       ?      ? 
1 1 1   29   25    7 o   3.4591   1.4826   3.6955   18.335   3.6955   18.335   0.0000   0.0000   3.4591   1.4826  ?   ?       ?      ? 
1 1 1   29   25    8 o   5.7030   1.6599   39.333   20.078   39.333   20.078   0.0000   0.0000   5.7030   1.6599  ?   ?       ?      ? 
1 1 1   29   25    9 o   4.9804   1.6598   29.413   19.369   29.413   19.369   0.0000   0.0000   4.9804   1.6598  ?   ?       ?      ? 
1 1 1   29   25   10 o   8.3889   1.4059   89.553   23.622   62.589   31.157  126.003   36.226   6.7789   2.0903   9.9989   1.8805 -3.219984 2.811725 
1 1 1   29   25   11 o   6.4920   1.5392   59.383   23.234   58.014   29.549   61.599   37.604   6.5153   2.0401   6.4687   2.3053 0.4658937E-01 3.078390 
1 1 1   29   25   12 f   4.8291   1.4056   24.829   21.590   23.652   27.945   26.574   34.004   4.7043   1.9071   4.9539   2.0654 -0.2495794 2.811228 
1 1 1   29   25   13 o   9.2246   1.3857  110.985   24.638   94.286   32.473  133.639   37.823   8.3803   1.9706   10.069   1.9486 -1.688600 2.771337 
1 1 1   29   25   14 o   6.7091   1.5198   67.114   23.005   67.584   30.012   66.444   35.822   6.8805   2.0370   6.5377   2.2562 0.3427939 3.039697 
1 1 1   29   25   15 o   3.8076   1.0628   11.756   12.457   1.2597   16.784   24.629   18.587   3.1257   1.3778   4.4895   1.6185 -1.363744 2.125560 
1 1 1   29   26    0 o   8.9602   1.2308  100.868   18.894  107.778   22.197   82.696   35.995   10.033   1.1062   7.8875   2.1991 2.145305 2.461692 
1 1 1   29   26    1 o   9.1065   1.2497   97.427   19.728   95.535   23.030  102.638   38.233   9.3702   1.2289   8.8429   2.1765 0.5273170 2.499469 
1 1 1   29   26    2 o   6.7601   1.3689   52.091   17.782   43.935   20.763   74.536   34.443   6.0388   1.6653   7.4813   2.1731 -1.442557 2.737745 
1 1 1   29   26    3 o   6.2724   1.3379   51.329   17.866   55.696   20.806   39.067   34.864   6.8778   1.5497   5.6670   2.1813 1.210782 2.675760 
1 1 1   29   26    4 o   4.8548   1.3000   23.777   14.698   22.397   16.321   29.700   33.806   4.4698   1.5236   5.2397   2.1068 -0.7699747 2.600006 
1 1 1   29   26    5 o   11.971   0.9345  151.245   22.373  151.245   22.373   0.0000   0.0000   11.971   0.9345  ?   ?       ?      ? 
1 1 1   29   26    6 o   3.6477   1.4630   10.451   16.257   10.451   16.257   0.0000   0.0000   3.6477   1.4630  ?   ?       ?      ? 
1 1 1   29   26    7 o   5.9132   1.6632   43.235   20.495   43.235   20.495   0.0000   0.0000   5.9132   1.6632  ?   ?       ?      ? 
1 1 1   29   26    8 o   4.2888   1.6112   19.839   18.739   19.839   18.739   0.0000   0.0000   4.2888   1.6112  ?   ?       ?      ? 
1 1 1   29   26    9 o   6.6091   1.5802   53.516   20.605   53.516   20.605   0.0000   0.0000   6.6091   1.5802  ?   ?       ?      ? 
1 1 1   29   26   10 o   4.4997   1.3573   16.685   21.935   25.158   28.279   3.8888   34.754   4.7611   1.9225   4.2382   1.9166 0.5229149 2.714666 
1 1 1   29   26   11 o   5.1784   1.4198   35.023   21.815   44.477   27.717   19.632   35.366   5.6785   1.9831   4.6783   2.0323 1.000221 2.839546 
1 1 1   29   26   12 o   5.4546   1.4748   38.984   22.178   25.574   28.224   60.632   35.860   4.6860   1.9102   6.2232   2.2474 -1.537195 2.949534 
1 1 1   29   26   13 o   3.1281   1.0626 -24.6285   19.589 -10.3176   24.147 -52.1705   33.499   3.2372   1.5114   3.0190   1.4941 0.2182305 2.125281 
1 1 1   29   27    0 o   5.9852   1.3709   41.198   16.629   35.849   19.008   58.641   34.327   5.4434   1.6233   6.5270   2.2096 -1.083517 2.741809 
1 1 1   29   27    1 o   3.6157   1.1147  -0.1123   16.433   14.731   19.368 -38.2488   31.045   4.0475   1.6056   3.1839   1.5466 0.8635828 2.229316 
1 1 1   29   27    2 o   5.7388   1.3906   37.837   17.662   29.911   20.751   58.669   33.642   4.9877   1.7174   6.4899   2.1875 -1.502224 2.781132 
1 1 1   29   27    3 o   3.8815   1.1678   7.1738   16.747   18.877   19.615 -24.3023   32.169   4.2691   1.6379   3.4939   1.6650 0.7751129 2.335576 
1 1 1   29   27    4 o   3.1810   1.0221  -2.7322   13.121   3.3634   14.798 -25.1394   28.372   3.1285   1.3362   3.2336   1.5472 -0.1051114 2.044278 
1 1 1   29   27    5 o   8.6057   1.1065   80.902   19.045   80.902   19.045   0.0000   0.0000   8.6057   1.1065  ?   ?       ?      ? 
1 1 1   29   27    6 o   3.5956   1.4743   9.5871   16.936   9.5871   16.936   0.0000   0.0000   3.5956   1.4743  ?   ?       ?      ? 
1 1 1   29   27    7 o   4.1952   1.5886   19.044   18.301   19.044   18.301   0.0000   0.0000   4.1952   1.5886  ?   ?       ?      ? 
1 1 1   29   27    8 o   5.0763   1.6602   32.549   19.413   32.549   19.413   0.0000   0.0000   5.0763   1.6602  ?   ?       ?      ? 
1 1 1   29   27    9 o   4.7669   1.6548   28.490   19.284   28.490   19.284   0.0000   0.0000   4.7669   1.6548  ?   ?       ?      ? 
1 1 1   29   27   10 o   7.4191   1.4674   76.216   23.030   52.509   29.631  112.388   36.601   5.9767   2.0526   8.8614   2.0977 -2.884661 2.934866 
1 1 1   29   28    0 o   5.7329   1.3198   40.303   15.405   38.099   17.363   48.459   33.398   5.5925   1.5149   5.8734   2.1615 -0.2808456 2.639519 
1 1 1   29   28    1 o   9.3859   1.1999  105.872   19.688  102.522   23.219  114.445   37.142   9.5935   1.2101   9.1782   2.0724 0.4153442 2.399865 
1 1 1   29   28    2 o   7.3415   1.3101   68.687   17.900   65.873   21.085   75.950   33.872   7.4237   1.4721   7.2592   2.1675 0.1645722 2.620154 
1 1 1   29   28    3 o   6.8151   1.2221   63.841   17.204   73.017   20.748   43.650   30.778   8.0168   1.2940   5.6135   2.0735 2.403344 2.444119 
1 1 1   29   28    4 o   4.7952   1.2642   25.230   14.480   20.958   16.665   38.387   29.246   4.2599   1.5329   5.3304   2.0107 -1.070504 2.528401 
1 1 1   29   28    5 o   5.6134   1.5112   39.175   17.342   39.175   17.342   0.0000   0.0000   5.6134   1.5112  ?   ?       ?      ? 
1 1 1   29   28    6 o   3.2239   1.3843   4.4510   16.036   4.4510   16.036   0.0000   0.0000   3.2239   1.3843  ?   ?       ?      ? 
1 1 1   29   28    7 f   5.5886   1.5648   39.699   18.183   39.699   18.183   0.0000   0.0000   5.5886   1.5648  ?   ?       ?      ? 
1 1 1   29   29    0 o   3.9245   1.1958   6.4032   13.377   1.3954   14.776   29.158   31.497   2.9814   1.3040   4.8675   2.0049 -1.886154 2.391679 
1 1 1   29   29    1 o   2.9951   1.0180 -18.0501   15.730 -17.3596   18.485 -19.8624   29.945   2.6320   1.2564   3.3582   1.6020 -0.7262659 2.035935 
1 1 1   29   29    2 o   2.5866   0.8868 -25.5974   14.367 -12.6331   17.325 -54.1399   25.706   2.6642   1.2554   2.5091   1.2527 0.1550674 1.773505 
1 1 1   30    0    0 o   21.331   1.0626  461.297   45.076  461.297   45.076   0.0000   0.0000   21.331   1.0626   21.331   1.0626 -0.000000 0.000000 
1 1 1   30    0    1 o   11.351   1.3292  135.286   29.094  135.286   29.094   0.0000   0.0000   11.351   1.3292   11.351   1.3292 -0.000000 0.000000 
1 1 1   30    0    2 o   13.213   1.2117  180.377   31.401  180.377   31.401   0.0000   0.0000   13.213   1.2117   13.213   1.2117 -0.000000 0.000000 
1 1 1   30    0    3 o   9.9325   1.4896  106.202   27.629  106.202   27.629   0.0000   0.0000   9.9325   1.4896   9.9325   1.4896 -0.000000 0.000000 
1 1 1   30    0    4 o   10.285   1.4551  113.140   28.205  113.140   28.205   0.0000   0.0000   10.285   1.4551   10.285   1.4551 -0.000000 0.000000 
1 1 1   30    0    5 o   9.5647   1.4882   98.942   26.415   98.942   26.415   0.0000   0.0000   9.5647   1.4882   9.5647   1.4882 -0.000000 0.000000 
1 1 1   30    0    6 o   3.3859   2.0102   13.252   23.697   13.252   23.697   0.0000   0.0000   3.3859   2.0102   3.3859   2.0102 -0.000000 0.000000 
1 1 1   30    0    7 o   10.646   1.4838  121.226   29.838  121.226   29.838   0.0000   0.0000   10.646   1.4838   10.646   1.4838 -0.000000 0.000000 
1 1 1   30    0    8 o   20.619   1.1150  432.317   45.672  432.317   45.672   0.0000   0.0000   20.619   1.1150   20.619   1.1150 -0.000000 0.000000 
1 1 1   30    0    9 o   31.944   1.1477  1033.35   73.113  1033.35   73.113   0.0000   0.0000   31.944   1.1477   31.944   1.1477 -0.000000 0.000000 
1 1 1   30    0   10 o   11.402   1.5815  139.357   34.084   0.0000   0.0000  139.357   34.084   11.402   1.5815   11.402   1.5815 -0.000000 0.000000 
1 1 1   30    0   11 o   14.564   1.3385  220.186   38.229   0.0000   0.0000  220.186   38.229   14.564   1.3385   14.564   1.3385 -0.000000 0.000000 
1 1 1   30    0   12 o   3.9126   2.2511   20.631   28.212   0.0000   0.0000   20.631   28.212   3.9126   2.2511   3.9126   2.2511 -0.000000 0.000000 
1 1 1   30    0   13 o   2.8797   1.8824  -2.1941   26.707   0.0000   0.0000  -2.1941   26.707   2.8797   1.8824   2.8797   1.8824 -0.000000 0.000000 
1 1 1   30    0   14 o   9.6318   1.9025  105.179   32.585   0.0000   0.0000  105.179   32.585   9.6318   1.9025   9.6318   1.9025 -0.000000 0.000000 
1 1 1   30    0   15 o   6.5717   2.4680   60.290   30.309   0.0000   0.0000   60.290   30.309   6.5717   2.4680   6.5717   2.4680 -0.000000 0.000000 
1 1 1   30    0   16 o   5.4408   1.5859   40.376   19.651   18.528   26.527   66.949   29.255   3.7351   2.1680   7.1465   2.3152 -0.000000 0.000000 
1 1 1   30    0   17 o   8.7142   1.4545   94.479   21.624  119.698   29.679   65.939   31.572   10.524   1.4977   6.9042   2.4937 -0.000000 0.000000 
1 1 1   30    0   18 o   3.9110   1.5334   18.397   18.885   3.1656   25.549   36.743   28.040   2.9850   1.9092   4.8370   2.4001 -0.000000 0.000000 
1 1 1   30    0   19 o   18.410   0.8470  349.129   30.849  346.645   42.557  351.880   44.781   18.352   1.1704   18.467   1.2248 -0.000000 0.000000 
1 1 1   30    0   20 o   9.9148   1.2982  111.790   22.346   84.896   30.654  142.288   32.644   8.3351   2.1271   11.495   1.4889 -0.000000 0.000000 
1 1 1   30    0   21 o   7.9863   1.5083   83.447   21.239  105.885   29.079   57.788   31.096   9.7486   1.6279   6.2239   2.5396 -0.000000 0.000000 
1 1 1   30    0   22 o   8.1716   1.4851   83.337   21.203   60.643   29.213  108.602   30.824   6.5355   2.4123   9.8078   1.7328 -0.000000 0.000000 
1 1 1   30    0   23 o   1.9815   0.9951 -31.9956   17.092 -18.4321   22.306 -51.2816   26.599   2.1214   1.4761   1.8415   1.3348 -0.000000 0.000000 
1 1 1   30    0   24 o   3.3094   1.4025   10.300   17.854   24.568   24.610  -5.5544   25.942   3.9487   2.1668   2.6702   1.7814 -0.000000 0.000000 
1 1 1   30    0   25 o   4.1174   1.5477   26.252   18.330   37.989   25.504   13.710   26.364   4.8456   2.3056   3.3892   2.0654 -0.000000 0.000000 
1 1 1   30    0   26 o   5.9972   1.5198   52.248   19.278   27.887   26.760   78.534   27.797   4.1001   2.2559   7.8942   2.0371 -0.000000 0.000000 
1 1 1   30    0   27 o   2.2971   1.1139 -12.1408   16.428 -13.4997   23.142 -10.7604   23.325   2.2567   1.5538   2.3375   1.5964 -0.000000 0.000000 
1 1 1   30    0   28 o   4.8633   1.6662   40.352   18.931   40.998   25.503   39.559   28.252   4.9599   2.3111   4.7667   2.4007 -0.000000 0.000000 
1 1 1   30    0   29 o   3.4035   1.4425   15.345   17.844   6.2886   24.081   26.373   26.572   2.8954   1.8526   3.9116   2.2115 -0.000000 0.000000 
1 1 1   30    0   30 o   1.8923   0.9564 -29.7243   16.233 -28.6492   21.503 -31.1490   24.753   1.8178   1.2994   1.9667   1.4038 -0.000000 0.000000 
1 1 1   30    0   31 o   2.2101   1.0871 -15.4082   16.768 -18.6910   22.308 -11.1441   25.425   2.0405   1.4320   2.3797   1.6360 -0.000000 0.000000 
1 1 1   30    1    0 o   13.136   0.8037  175.384   21.027  155.853   29.534  195.460   29.943   12.384   1.1925   13.889   1.0780 -1.504913 1.607488 
1 1 1   30    1    1 o   4.7520   1.2509   18.421   15.928   20.520   22.392   16.271   22.661   4.8658   1.7731   4.6382   1.7650 0.2276402 2.501789 
1 1 1   30    1    2 o   6.0190   1.3069   37.565   17.292   43.342   25.196   32.422   23.775   6.3850   1.8598   5.6530   1.8368 0.7320142 2.613886 
1 1 1   30    1    3 o   11.558   0.9014  137.053   20.617  159.285   29.122  114.718   29.190   12.522   1.1628   10.594   1.3777 1.928490 1.802846 
1 1 1   30    1    4 o   17.586   0.7721  313.658   27.156  317.036   38.411  310.282   38.398   17.682   1.0861   17.490   1.0977 0.1919327 1.544229 
1 1 1   30    1    5 o   28.114   0.7782  803.242   43.660  742.630   61.795  863.654   61.693   27.037   1.1428   29.190   1.0567 -2.153097 1.556493 
1 1 1   30    1    6 o   25.771   0.7678  674.142   39.522  630.259   55.462  719.415   56.333   24.910   1.1133   26.633   1.0576 -1.723749 1.535510 
1 1 1   30    1    7 o   21.115   0.7689  452.615   32.420  420.039   45.352  486.659   46.363   20.330   1.1154   21.900   1.0585 -1.570366 1.537711 
1 1 1   30    1    8 o   5.3964   1.3133   28.290   17.212   31.400   23.465   24.666   25.325   5.5645   1.8256   5.2282   1.8886 0.3363147 2.626682 
1 1 1   30    1    9 o   8.1137   1.2136   70.397   19.054   78.181   28.047   63.725   25.967   8.5402   1.7018   7.6871   1.7307 0.8530583 2.427237 
1 1 1   30    1   10 o   11.910   1.0378  147.683   24.250  115.240   34.196  180.502   34.393   10.541   1.6221   13.278   1.2951 -2.737918 2.075681 
1 1 1   30    1   11 o   5.7686   1.3976   32.044   20.003   44.491   28.164   19.374   28.415   6.4518   1.9870   5.0854   1.9660 1.366405 2.795216 
1 1 1   30    1   12 o   14.263   0.9379  209.435   26.685  224.863   37.566  193.721   37.913   14.810   1.2682   13.715   1.3822 1.095329 1.875863 
1 1 1   30    1   13 o   10.431   1.1595  115.318   23.430   98.584   32.962  132.406   33.310   9.5505   1.7915   11.311   1.4725 -1.760321 2.318958 
1 1 1   30    1   14 o   11.371   1.1431  139.023   24.353  182.446   34.727   97.005   34.161   13.316   1.3040   9.4268   1.8779 3.888783 2.286245 
1 1 1   30    1   15 o   11.824   1.0521  146.364   24.610  169.532   34.711  122.944   34.898   12.810   1.3548   10.838   1.6100 1.972558 2.104217 
1 1 1   30    1   16 f   24.453   0.5723  606.375   27.917  554.621   39.385  658.638   39.578   23.390   0.8419   25.516   0.7756 -2.125360 1.144684 
1 1 1   30    1   17 o   8.5205   0.8775   75.141   14.917   81.155   21.125   69.159   21.067   8.8721   1.1905   8.1689   1.2895 0.7031412 1.755021 
1 1 1   30    1   18 o   4.6039   1.1140   18.954   13.312   5.0324   18.840   32.835   18.813   3.7106   1.5414   5.4973   1.6087 -1.786669 2.227959 
1 1 1   30    1   19 o   8.9985   0.8507   84.588   15.083   68.144   21.251  101.279   21.411   8.0792   1.3152   9.9179   1.0794 -1.838717 1.701396 
1 1 1   30    1   20 o   7.6174   0.9712   63.341   14.170   78.583   19.733   47.112   20.361   8.7122   1.1325   6.5225   1.5780 2.189682 1.942317 
1 1 1   30    1   21 o   7.7919   0.9560   65.273   14.452   55.608   20.356   75.094   20.520   7.1076   1.4801   8.4763   1.2104 -1.368757 1.912021 
1 1 1   30    1   22 o   4.6964   1.1279   22.528   12.967   29.469   17.989   15.021   18.707   5.1812   1.5868   4.2116   1.6034 0.9695935 2.255851 
1 1 1   30    1   23 o   3.2591   1.0126  -2.1834   12.715  -2.4915   17.586  -1.8459   18.405   3.2088   1.4125   3.3095   1.4512 -0.1006799 2.025180 
1 1 1   30    1   24 o   2.8415   0.9084 -13.0950   11.735 -28.4119   16.191   3.8555   17.032   2.2385   1.0939   3.4446   1.4506 -1.206086 1.816816 
1 1 1   30    1   25 o   5.3347   1.1219   31.881   13.036   24.423   17.870   40.364   19.058   4.7402   1.5943   5.9292   1.5790 -1.188972 2.243863 
1 1 1   30    1   26 o   5.1592   0.9792   26.709   12.933  -2.3089   18.141   56.705   18.444   3.2081   1.4223   7.1103   1.3463 -3.902218 1.958431 
1 1 1   30    1   27 o   3.3547   0.9454  -5.4764   11.744   23.026   17.217 -30.2791   16.061   4.5509   1.5645   2.1586   1.0618 2.392326 1.890825 
1 1 1   30    1   28 o   4.0593   1.0926   15.922   12.330   18.566   17.332   13.213   17.543   4.2220   1.5567   3.8966   1.5337 0.3254373 2.185247 
1 1 1   30    1   29 o   3.6066   0.9991   2.5255   12.628   26.023   17.737 -21.6300   17.983   4.6934   1.5883   2.5198   1.2124 2.173631 1.998173 
1 1 1   30    1   30 o   3.8753   1.0934   13.702   12.774   12.483   17.803   14.996   18.338   3.7927   1.5275   3.9580   1.5648 -0.1653242 2.186740 
1 1 1   30    1   31 o   5.3921   1.0332   36.408   12.890   56.104   17.852   14.954   18.632   6.8726   1.3469   3.9116   1.5672 2.960966 2.066460 
1 1 1   30    2    0 o   18.030   0.6667  329.692   22.925  324.016   38.569  332.793   28.507   17.881   1.0785   18.179   0.7841 -0.2971287 1.333357 
1 1 1   30    2    1 o   13.619   0.8247  188.366   22.462  186.972   31.585  189.791   31.949   13.568   1.1640   13.669   1.1687 -0.1010551 1.649409 
1 1 1   30    2    2 o   8.5532   1.1046   76.770   18.388   65.509   25.907   88.203   26.104   7.8207   1.7045   9.2856   1.4056 -1.464947 2.209296 
1 1 1   30    2    3 o   10.742   0.9425  118.662   20.000  139.720   28.307   97.673   28.261   11.720   1.2076   9.7637   1.4473 1.956760 1.884908 
1 1 1   30    2    4 o   9.9962   1.0372  105.418   19.635   77.655   27.655  133.638   27.882   8.5331   1.6803   11.459   1.2166 -2.926226 2.074442 
1 1 1   30    2    5 o   22.383   0.7612  508.355   34.056  491.716   48.323  524.773   48.003   22.013   1.0976   22.753   1.0549 -0.7405663 1.522345 
1 1 1   30    2    6 o   7.3371   1.2594   58.284   18.528   72.099   26.259   44.586   26.147   8.2127   1.6558   6.4614   1.8981 1.751276 2.518854 
1 1 1   30    2    7 o   5.5626   1.2302   26.788   17.630   55.248   25.099  -0.9288   24.769   7.1510   1.7655   3.9743   1.7136 3.176702 2.460364 
1 1 1   30    2    8 o   5.8463   1.2874   33.224   18.035   54.313   25.709   12.787   25.308   7.0845   1.8083   4.6081   1.8330 2.476375 2.574883 
1 1 1   30    2    9 o   11.080   1.0144  130.642   20.868  175.095   29.701   87.307   29.326   13.119   1.1320   9.0412   1.6837 4.077805 2.028884 
1 1 1   30    2   10 o   9.1990   1.2453   90.969   22.077   91.224   31.266   90.715   31.179   9.2122   1.7612   9.1859   1.7612 0.2634335E-01 2.490693 
1 1 1   30    2   11 o   5.1707   1.3452   20.799   18.851   8.0277   25.518   36.142   27.969   4.3878   1.8056   5.9536   1.9946 -1.565771 2.690483 
1 1 1   30    2   12 o   12.070   1.0460  152.238   24.705  116.294   34.701  189.179   35.179   10.563   1.6426   13.577   1.2956 -3.013886 2.092033 
1 1 1   30    2   13 o   19.246   0.8497  379.098   32.704  382.855   46.163  375.311   46.339   19.345   1.1932   19.147   1.2101 0.1977234 1.699412 
1 1 1   30    2   14 o   11.439   1.0590  135.911   24.226  138.052   34.257  133.769   34.264   11.533   1.4852   11.346   1.5100 0.1872969 2.117968 
1 1 1   30    2   15 o   13.370   0.9770  185.505   25.972  208.375   36.798  162.805   36.661   14.221   1.2938   12.518   1.4643 1.702552 1.953998 
1 1 1   30    2   16 o   8.7423   0.9050   80.973   15.054  100.095   21.274   61.798   21.304   9.8934   1.0752   7.5912   1.4562 2.302198 1.810092 
1 1 1   30    2   17 o   8.8303   0.8506   80.486   15.019   82.208   21.221   78.757   21.258   8.9283   1.1884   8.7324   1.2172 0.1959181 1.701161 
1 1 1   30    2   18 o   9.7026   0.7986   97.581   15.184  122.386   21.864   74.471   21.104   10.932   1.0000   8.4731   1.2453 2.459029 1.597128 
1 1 1   30    2   19 o   6.0557   1.1010   40.301   13.775   53.063   19.589   27.821   19.373   6.9846   1.4498   5.1268   1.6573 1.857750 2.201959 
1 1 1   30    2   20 o   8.1172   0.9260   70.093   14.618   62.448   20.689   77.715   20.658   7.5890   1.4152   8.6454   1.1948 -1.056357 1.852053 
1 1 1   30    2   21 o   4.1880   1.0949   13.004   13.110   26.602   18.506  -0.6975   18.575   4.9861   1.6205   3.3899   1.4727 1.596214 2.189732 
1 1 1   30    2   22 o   7.2593   1.0041   58.932   14.156   82.655   20.004   35.136   20.034   8.9091   1.1227   5.6094   1.6651 3.299699 2.008251 
1 1 1   30    2   23 o   7.6524   0.9738   64.175   14.338   48.574   20.213   79.974   20.341   6.5710   1.5611   8.7337   1.1645 -2.162757 1.947645 
1 1 1   30    2   24 o   4.7218   1.1406   23.410   13.084   28.585   18.521   18.254   18.487   5.0785   1.6183   4.3651   1.6079 0.7133985 2.281295 
1 1 1   30    2   25 o   3.8978   1.0768   12.208   12.152   12.135   17.273   12.280   17.099   3.8984   1.5256   3.8971   1.5199 0.1296043E-02 2.153519 
1 1 1   30    2   26 o   6.6450   1.0183   50.810   13.606   69.205   19.254   32.464   19.229   8.0165   1.2009   5.2736   1.6448 2.742965 2.036532 
1 1 1   30    2   27 o   5.1384   1.1053   30.521   12.784   20.906   17.993   40.322   18.167   4.4207   1.5926   5.8560   1.5331 -1.435337 2.210636 
1 1 1   30    2   28 o   4.1747   1.0381   16.179   12.082   0.0678   17.424   31.102   16.769   3.2151   1.4109   5.1343   1.5233 -1.919228 2.076260 
1 1 1   30    2   29 o   3.7291   1.0115   6.3991   12.508   27.283   17.531 -15.2539   17.850   4.7806   1.5784   2.6777   1.2655 2.102963 2.023086 
1 1 1   30    2   30 o   4.2319   1.0895   17.675   12.921   32.204   18.558   4.0073   18.000   5.0898   1.6197   3.3740   1.4578 1.715770 2.179083 
1 1 1   30    2   31 f   3.5095   1.0455   7.9293   12.596   11.352   17.616   4.3487   18.017   3.6702   1.5041   3.3489   1.4526 0.3213289 2.091045 
1 1 1   30    3    0 o   17.601   0.6738  319.490   22.381  292.576   37.732  334.099   27.799   16.984   1.1108   18.217   0.7630 -1.232912 1.347577 
1 1 1   30    3    1 o   11.539   0.9211  137.416   20.956  113.815   30.111  159.583   29.183   10.544   1.4278   12.535   1.1641 -1.990047 1.842234 
1 1 1   30    3    2 o   16.707   0.7798  283.685   25.890  244.584   36.266  324.320   36.971   15.516   1.1687   17.898   1.0328 -2.381826 1.559663 
1 1 1   30    3    3 o   5.9017   1.1399   31.925   16.797  -2.1634   23.512   67.453   24.004   3.8327   1.6610   7.9707   1.5616 -4.138042 2.279788 
1 1 1   30    3    4 o   23.648   0.7575  567.275   35.782  603.580   50.809  531.552   50.400   24.409   1.0408   22.888   1.1010 1.520250 1.515091 
1 1 1   30    3    5 o   8.0465   1.1433   70.178   17.924   89.776   24.750   48.564   25.991   9.3736   1.3202   6.7193   1.8671 2.654265 2.286650 
1 1 1   30    3    6 o   16.210   0.8068  267.353   26.084  292.849   37.193  242.677   36.590   16.981   1.0951   15.438   1.1851 1.543131 1.613580 
1 1 1   30    3    7 o   18.177   0.7910  335.846   28.742  350.502   40.921  321.576   40.378   18.573   1.1016   17.781   1.1354 0.7916298 1.581995 
1 1 1   30    3    8 o   11.187   0.9432  128.260   21.045  125.739   30.731  130.486   28.878   11.072   1.3877   11.301   1.2777 -0.2286139 1.886358 
1 1 1   30    3    9 o   10.246   1.0538  111.413   20.596  131.803   28.507   89.146   29.790   11.359   1.2548   9.1333   1.6932 2.225306 2.107499 
1 1 1   30    3   10 o   5.0478   1.9355   19.604   27.381   19.604   27.381   0.0000   0.0000   5.0478   1.9355  ?   ?       ?      ? 
1 1 1   30    3   11 o   10.709   1.1428  121.653   23.595  141.231   33.212  101.701   33.528   11.704   1.4188   9.7137   1.7918 1.990241 2.285545 
1 1 1   30    3   12 o   9.6951   1.2142  100.613   22.801  116.122   32.024   84.667   32.472   10.587   1.5125   8.8034   1.9000 1.783350 2.428477 
1 1 1   30    3   13 o   7.2173   1.3725   56.572   21.258   33.306   29.862   80.477   30.268   5.8381   2.0571   8.5965   1.8174 -2.758345 2.744926 
1 1 1   30    3   14 o   15.568   0.9276  249.290   28.738  217.340   39.822  284.015   41.515   14.507   1.3725   16.629   1.2483 -2.122214 1.855273 
1 1 1   30    3   15 o   11.155   1.0746  129.867   23.895  117.462   33.619  142.533   33.969   10.596   1.5864   11.715   1.4498 -1.118838 2.149100 
1 1 1   30    3   16 o   3.1592   0.9850  -6.9823   12.640   4.1398   17.797 -18.3024   17.955   3.5963   1.4964   2.7221   1.2812 0.8742115 1.969964 
1 1 1   30    3   17 o   3.5431   1.0452   1.5188   12.829  -8.6559   18.135   11.711   18.151   3.0556   1.3829   4.0306   1.5676 -0.9750242 2.090406 
1 1 1   30    3   18 o   10.188   0.7730  107.137   15.660   94.091   22.102  120.286   22.190   9.5455   1.1577   10.830   1.0245 -1.284476 1.545918 
1 1 1   30    3   19 o   5.9796   0.9861   37.302   13.769   69.243   19.556   5.9008   19.390   8.1714   1.1966   3.7877   1.5678 4.383692 1.972290 
1 1 1   30    3   20 o   6.3861   1.0333   46.062   13.892   67.207   18.999   21.766   20.365   8.0400   1.1815   4.7322   1.6955 3.307855 2.066536 
1 1 1   30    3   21 o   6.4507   1.0770   46.686   13.948   60.448   19.637   32.674   19.814   7.4607   1.3664   5.4406   1.6652 2.020119 2.154001 
1 1 1   30    3   22 o   4.7976   1.0263   19.916   13.195  -6.1291   18.682   45.842   18.640   3.1691   1.4216   6.4262   1.4807 -3.257106 2.052655 
1 1 1   30    3   23 o   4.0757   1.0676   11.104   12.950  -6.0640   18.583   27.313   18.056   3.1523   1.4157   4.9990   1.5983 -1.846686 2.135140 
1 1 1   30    3   24 o   8.3907   0.8981   76.023   14.609   65.852   20.653   86.209   20.667   7.7299   1.3869   9.0516   1.1416 -1.321676 1.796299 
1 1 1   30    3   25 o   13.248   0.6578  182.764   17.358  201.423   24.583  164.211   24.514   13.949   0.8812   12.546   0.9769 1.402975 1.315609 
1 1 1   30    3   26 o   5.0497   1.0928   29.221   12.664   17.955   18.280   39.618   17.561   4.2579   1.5929   5.8414   1.4965 -1.583573 2.185616 
1 1 1   30    3   27 o   4.9269   1.1179   27.665   12.793   19.608   17.883   36.110   18.308   4.3295   1.5835   5.5244   1.5783 -1.194918 2.235732 
1 1 1   30    3   28 o   3.6496   1.0441   8.2004   12.066   0.7728   16.316   17.164   17.924   3.1533   1.3750   4.1459   1.5716 -0.9925954 2.088217 
1 1 1   30    3   29 o   5.5683   1.0788   37.414   13.359   55.270   18.978   19.878   18.808   6.8456   1.4322   4.2911   1.6137 2.554418 2.157619 
1 1 1   30    3   30 o   5.0512   1.1250   31.487   13.234   20.890   19.014   41.445   18.432   4.3190   1.6229   5.7834   1.5584 -1.464389 2.249941 
1 1 1   30    3   31 o   4.5362   1.1304   25.123   13.320   33.266   17.988   15.236   19.821   5.1071   1.5905   3.9652   1.6066 1.141883 2.260705 
1 1 1   30    4    0 o   18.333   0.6623  333.762   23.232  359.052   39.657  320.549   28.665   18.828   1.0531   17.837   0.8035 0.9907227 1.324670 
1 1 1   30    4    1 o   8.4934   1.0684   75.133   17.675   86.463   25.548   64.730   24.480   9.1956   1.3891   7.7911   1.6237 1.404470 2.136800 
1 1 1   30    4    2 o   18.496   0.7662  348.102   28.122  296.610   39.526  400.892   40.021   17.088   1.1565   19.904   1.0053 -2.815886 1.532403 
1 1 1   30    4    3 o   8.1564   1.1588   70.888   18.244   65.381   25.528   76.637   26.084   7.8141   1.6831   8.4988   1.5931 -0.6846929 2.317528 
1 1 1   30    4    4 o   10.005   0.9839  102.474   19.683   99.701   27.723  105.292   27.951   9.8661   1.4050   10.144   1.3778 -0.2774324 1.967784 
1 1 1   30    4    5 o   4.2491   1.1733   5.1431   16.044   26.245   22.781 -15.6231   22.599   5.2206   1.7994   3.2776   1.5062 1.942932 2.346574 
1 1 1   30    4    6 o   5.4521   1.3000   28.456   17.225   39.246   24.607   18.087   24.122   6.0959   1.8536   4.8084   1.8231 1.287506 2.599900 
1 1 1   30    4    7 o   24.959   0.7739  632.808   38.629  638.597   54.932  627.144   54.333   25.072   1.0955   24.846   1.0934 0.2250977 1.547760 
1 1 1   30    4    8 o   6.7442   1.3256   49.026   18.625   55.661   26.422   42.473   26.259   7.1662   1.8355   6.3223   1.9131 0.8438506 2.651217 
1 1 1   30    4    9 o   14.459   1.1710  213.064   33.861  213.064   33.861   0.0000   0.0000   14.459   1.1710  ?   ?       ?      ? 
1 1 1   30    4   10 o   18.525   1.1954  350.516   44.291  350.516   44.291   0.0000   0.0000   18.525   1.1954  ?   ?       ?      ? 
1 1 1   30    4   11 o   5.7147   1.4066   31.624   19.972   39.550   27.914   23.311   28.587   6.1476   1.9896   5.2818   1.9889 0.8657489 2.813230 
1 1 1   30    4   12 o   4.7577   1.3032   10.874   19.135  -9.7104   26.796   32.290   27.333   3.8074   1.7056   5.7080   1.9707 -1.900599 2.606303 
1 1 1   30    4   13 o   10.575   1.1493  118.705   23.407   96.517   32.745  141.888   33.471   9.4363   1.8007   11.713   1.4288 -2.277193 2.298696 
1 1 1   30    4   14 o   9.8308   1.1849  102.750   22.817  104.716   32.069  100.734   32.472   10.009   1.6021   9.6531   1.7462 0.3554583 2.369789 
1 1 1   30    4   15 o   11.811   1.0339  145.124   24.414  147.979   34.327  142.203   34.728   11.936   1.4380   11.686   1.4859 0.2499685 2.067801 
1 1 1   30    4   16 o   8.3979   0.9739   78.728   14.978   43.309   21.409  112.684   20.962   6.2884   1.6730   10.507   0.9975 -4.218913 1.947793 
1 1 1   30    4   17 o   4.5329   1.1277   18.149   13.475   29.795   18.765   5.7481   19.364   5.2751   1.6215   3.7908   1.5677 1.484301 2.255420 
1 1 1   30    4   18 o   9.4796   0.8172   92.757   15.487   95.927   22.259   89.782   21.563   9.6367   1.1549   9.3225   1.1565 0.3141851 1.634414 
1 1 1   30    4   19 o   13.870   0.6485  196.725   17.981  203.511   25.371  189.877   25.487   14.117   0.8986   13.624   0.9354 0.4928675 1.297087 
1 1 1   30    4   20 o   9.7342   0.8208   99.440   15.580   73.980   21.759  126.224   22.318   8.3970   1.2956   11.071   1.0079 -2.674237 1.641515 
1 1 1   30    4   21 o   7.2815   1.0126   58.099   14.219   60.008   20.117   56.193   20.102   7.4135   1.4083   7.1495   1.4553 0.2640786 2.025113 
1 1 1   30    4   22 o   5.6135   1.1406   35.264   13.489   34.541   19.145   35.977   19.008   5.5594   1.6217   5.6675   1.6045 -0.1080666 2.281264 
1 1 1   30    4   23 o   5.9319   0.9985   37.711   13.118   14.362   18.138   63.320   18.996   4.1182   1.5762   7.7455   1.2262 -3.627300 1.997025 
1 1 1   30    4   24 o   5.3933   1.1319   32.820   13.250   39.089   18.784   26.612   18.693   5.8573   1.5711   4.9293   1.6300 0.9280095 2.263849 
1 1 1   30    4   25 o   2.4691   0.8292 -23.0440   11.560  -5.8325   16.386 -40.0965   16.310   2.9258   1.3202   2.0123   1.0036 0.9135182 1.658365 
1 1 1   30    4   26 o   5.1749   0.9543   26.554   12.875   59.134   18.332  -5.1650   18.088   7.2689   1.3091   3.0809   1.3889 4.188044 1.908634 
1 1 1   30    4   27 o   6.0916   1.0582   43.292   12.880   51.069   18.599   36.125   17.855   6.6519   1.4398   5.5313   1.5512 1.120525 2.116432 
1 1 1   30    4   28 o   5.0982   1.0638   28.940   12.932   10.711   17.909   48.799   18.693   3.7605   1.5259   6.4359   1.4827 -2.675395 2.127656 
1 1 1   30    4   29 o   3.8572   1.0698   12.232   12.672   1.4586   18.186   22.400   17.668   3.2917   1.4430   4.4227   1.5798 -1.130961 2.139631 
1 1 1   30    4   30 o   3.5891   0.9774   2.4993   12.010 -20.2541   16.508   28.081   17.504   2.3962   1.1551   4.7819   1.5771 -2.385772 1.954893 
1 1 1   30    4   31 o   3.8780   1.1203   13.816   13.779   12.440   19.540   15.176   19.432   3.8097   1.5751   3.9462   1.5936 -0.1365514 2.240661 
1 1 1   30    5    0 o   15.255   0.6802  230.340   20.069  254.099   33.559  217.113   25.039   15.837   1.0595   14.672   0.8533 1.164412 1.360399 
1 1 1   30    5    1 o   15.522   0.6843  240.903   20.474  253.592   34.195  233.812   25.563   15.816   1.0811   15.228   0.8393 0.5880651 1.368640 
1 1 1   30    5    2 o   10.914   0.9291  122.579   20.059  141.509   28.171  103.111   28.569   11.795   1.1941   10.033   1.4237 1.762206 1.858219 
1 1 1   30    5    3 o   14.647   0.8102  218.230   23.695  231.530   33.440  204.817   33.581   15.103   1.1071   14.190   1.1833 0.9129028 1.620388 
1 1 1   30    5    4 o   10.370   0.9604  110.194   19.867  119.578   28.176  100.914   28.018   10.819   1.3021   9.9207   1.4121 0.8985348 1.920800 
1 1 1   30    5    5 o   7.3215   1.2515   57.985   18.133   54.927   25.998   60.882   25.304   7.1252   1.8183   7.5178   1.7202 -0.3925123 2.503060 
1 1 1   30    5    6 o   16.908   0.7822  290.543   26.447  292.644   37.218  288.400   37.589   16.972   1.0965   16.844   1.1158 0.1282215 1.564357 
1 1 1   30    5    7 o   15.224   0.8261  236.054   25.144  231.898   35.797  240.102   35.324   15.087   1.1863   15.361   1.1498 -0.2731285 1.652127 
1 1 1   30    5    8 o   4.1744   1.1721   7.3029   15.483  -7.1987   22.331   20.728   21.486   3.5317   1.5713   4.8172   1.7396 -1.285489 2.344202 
1 1 1   30    5    9 o   23.067   1.1103  541.637   51.221  541.637   51.221   0.0000   0.0000   23.067   1.1103  ?   ?       ?      ? 
1 1 1   30    5   10 o   7.3783   1.3841   59.815   20.957   69.731   29.333   49.476   29.951   7.9906   1.8688   6.7659   2.0423 1.224605 2.768277 
1 1 1   30    5   11 o   9.0089   1.2333   87.431   21.369   85.997   29.129   89.102   31.444   8.9451   1.6901   9.0727   1.7965 -0.1276426 2.466559 
1 1 1   30    5   12 o   6.0649   1.4462   37.709   20.786   39.886   28.135   35.092   30.845   6.1641   1.9977   5.9657   2.0916 0.1983590 2.892349 
1 1 1   30    5   13 f   6.4412   1.4269   44.553   20.518   49.029   28.605   39.811   29.446   6.7063   1.9895   6.1760   2.0459 0.5302787 2.853739 
1 1 1   30    5   14 o   2.8767   0.9903 -42.9987   18.069 -43.5102   24.190 -42.3530   27.176   2.7385   1.3379   3.0149   1.4604 -0.2764227 1.980624 
1 1 1   30    5   15 o   8.6269   1.3060   82.258   21.889   94.524   30.857   69.832   31.056   9.3358   1.7158   7.9179   1.9693 1.417917 2.611941 
1 1 1   30    5   16 o   11.342   0.7207  132.068   16.254  147.453   22.917  116.493   23.058   12.025   0.9529   10.659   1.0816 1.366386 1.441482 
1 1 1   30    5   17 o   6.9510   0.9716   54.724   14.264   97.072   20.117   11.898   20.230   9.7302   1.0337   4.1717   1.6453 5.558472 1.943114 
1 1 1   30    5   18 o   14.250   0.6445  207.242   18.365  202.212   25.697  212.493   26.256   14.073   0.9130   14.427   0.9099 -0.3543015 1.289006 
1 1 1   30    5   19 o   13.724   0.6529  192.327   17.901  205.793   25.904  180.018   24.765   14.187   0.9130   13.262   0.9337 0.9248047 1.305886 
1 1 1   30    5   20 o   6.0999   0.9765   38.767   13.963   4.5989   19.443   75.156   20.065   3.7077   1.5550   8.4921   1.1814 -4.784370 1.952901 
1 1 1   30    5   21 f   8.2795   0.9217   73.867   14.636   59.218   20.718   88.461   20.680   7.3381   1.4630   9.2208   1.1214 -1.882754 1.843317 
1 1 1   30    5   22 o   9.7689   0.8003  101.048   15.254  125.376   21.554   76.635   21.592   11.017   0.9783   8.5212   1.2670 2.495391 1.600681 
1 1 1   30    5   23 o   7.0742   1.0177   55.980   14.109   71.619   19.764   39.726   20.148   8.2416   1.1991   5.9069   1.6448 2.334732 2.035431 
1 1 1   30    5   24 o   5.0564   1.1171   28.079   12.912   19.107   18.126   37.325   18.399   4.3917   1.5960   5.7211   1.5635 -1.329370 2.234212 
1 1 1   30    5   25 o   2.6198   0.8700 -15.0709   11.677 -20.5342   16.526  -9.6240   16.501   2.4515   1.1750   2.7881   1.2834 -0.3365982 1.740072 
1 1 1   30    5   26 o   3.5933   1.0218   6.7187   11.772   17.886   17.184  -3.1567   16.159   4.1996   1.5497   2.9870   1.3322 1.212588 2.043622 
1 1 1   30    5   27 o   4.5890   1.0961   22.262   12.658   10.550   17.570   34.897   18.250   3.7559   1.5158   5.4221   1.5838 -1.666260 2.192283 
1 1 1   30    5   28 f   4.2764   1.1080   19.241   12.773   26.148   17.464   11.298   18.729   4.7257   1.5761   3.8272   1.5576 0.8984568 2.215937 
1 1 1   30    5   29 o   3.6382   1.0654   9.1057   12.678   6.7752   17.506   11.676   18.385   3.4866   1.4696   3.7899   1.5430 -0.3033085 2.130843 
1 1 1   30    5   30 o   7.2038   1.0333   62.752   14.355   64.395   19.761   60.916   20.889   7.3633   1.3928   7.0443   1.5268 0.3190246 2.066646 
1 1 1   30    6    0 o   7.6080   1.0464   62.250   14.909   54.272   24.617   66.871   18.736   7.1028   1.7454   8.1133   1.1547 -1.010542 2.092741 
1 1 1   30    6    1 o   12.984   0.7238  167.282   18.227  184.524   30.256  157.459   22.836   13.482   1.1221   12.485   0.9145 0.9964380 1.447591 
1 1 1   30    6    2 o   13.950   0.8321  198.243   23.174  188.299   33.139  207.760   32.418   13.598   1.2185   14.301   1.1334 -0.7027397 1.664135 
1 1 1   30    6    3 o   19.680   0.7592  393.222   29.856  412.264   42.223  374.179   42.223   20.164   1.0470   19.196   1.0998 0.9676075 1.518438 
1 1 1   30    6    4 o   6.2119   1.2220   39.853   17.166   63.341   24.323   16.547   24.229   7.6908   1.6318   4.7330   1.8193 2.957791 2.443919 
1 1 1   30    6    5 o   11.929   0.8840  146.013   20.972  159.434   29.192  131.698   30.149   12.515   1.1663   11.344   1.3288 1.170419 1.768079 
1 1 1   30    6    6 o   14.417   0.8353  212.060   24.035  198.321   34.182  225.494   33.801   13.944   1.2257   14.889   1.1351 -0.9453964 1.670540 
1 1 1   30    6    7 f   5.7342   1.3124   32.720   17.613   44.693   25.385   21.607   24.458   6.4540   1.8630   5.0145   1.8491 1.439538 2.624868 
1 1 1   30    6    8 o   6.0423   1.3159   37.846   17.548   46.574   26.022   30.567   23.764   6.5725   1.8830   5.5120   1.8386 1.060448 2.631726 
1 1 1   30    6    9 o   2.5658   1.2114 -17.8927   16.275 -17.8927   16.275   0.0000   0.0000   2.5658   1.2114  ?   ?       ?      ? 
1 1 1   30    6   10 f   4.2871   1.2680   2.3398   18.808 -11.0940   26.403   16.179   26.798   3.7337   1.6811   4.8405   1.8986 -1.106852 2.535923 
1 1 1   30    6   11 o   9.2492   1.2464   93.779   22.217  125.489   31.286   61.524   31.554   11.027   1.4186   7.4716   2.0498 3.555199 2.492821 
1 1 1   30    6   12 o   12.525   1.0192  162.833   25.417  169.308   34.815  155.445   37.192   12.816   1.3582   12.235   1.5200 0.5818243 2.038401 
1 1 1   30    6   13 o   3.8475   1.2062  -6.5631   18.456  -4.8996   25.803  -8.3059   26.410   3.8816   1.7098   3.8133   1.7018 0.6827688E-01 2.412361 
1 1 1   30    6   14 o   6.6826   1.4065   49.052   21.245   66.040   28.719   28.520   31.573   7.7339   1.8759   5.6313   2.0961 2.102626 2.812935 
1 1 1   30    6   15 o   5.7836   1.4018   30.054   20.732   10.561   28.023   53.625   30.815   4.6196   1.8956   6.9477   2.0657 -2.328114 2.803642 
1 1 1   30    6   16 o   14.306   0.6490  209.826   18.442  232.729   25.736  185.650   26.441   15.132   0.8504   13.480   0.9808 1.652689 1.298086 
1 1 1   30    6   17 o   11.564   0.7304  137.408   16.854  147.208   23.769  127.498   23.902   11.991   0.9912   11.137   1.0731 0.8539371 1.460836 
1 1 1   30    6   18 f   3.7927   1.0459   4.6664   12.794 -12.3221   17.994   22.033   18.193   2.9016   1.3373   4.6839   1.6084 -1.782319 2.091732 
1 1 1   30    6   19 o   7.1687   1.0327   56.669   14.554   36.227   20.569   77.166   20.597   5.7242   1.6841   8.6132   1.1957 -2.889047 2.065369 
1 1 1   30    6   20 o   11.464   0.7320  137.380   16.495  163.971   23.180  110.096   23.480   12.641   0.9168   10.286   1.1413 2.354581 1.463954 
1 1 1   30    6   21 o   8.4011   0.9246   76.767   14.672   97.898   20.764   55.692   20.736   9.7142   1.0687   7.0881   1.5090 2.626063 1.849162 
1 1 1   30    6   22 o   11.283   0.7198  132.591   16.078  110.985   22.614  154.678   22.865   10.317   1.0960   12.249   0.9333 -1.931802 1.439556 
1 1 1   30    6   23 o   10.232   0.7477  109.294   15.297  106.451   21.644  112.130   21.623   10.093   1.0722   10.371   1.0425 -0.2779417 1.495444 
1 1 1   30    6   24 o   4.6978   1.1183   23.387   12.734   15.946   17.959   30.910   18.057   4.1727   1.5752   5.2230   1.5878 -1.050262 2.236617 
1 1 1   30    6   25 o   3.7237   1.0626   9.5945   12.239   7.3276   17.307   11.862   17.310   3.5963   1.4843   3.8510   1.5210 -0.2547619 2.125200 
1 1 1   30    6   26 o   4.0310   1.0392   12.769   12.416  -5.3102   18.064   28.958   17.094   3.0677   1.3850   4.9943   1.5497 -1.926584 2.078421 
1 1 1   30    6   27 o   2.1057   0.7345 -35.1603   11.033 -15.5328   15.855 -53.5901   15.363   2.5020   1.1855   1.7095   0.8675 0.7925270 1.469022 
1 1 1   30    6   28 o   3.4668   1.0324   5.8635   12.296   1.5932   17.332   10.191   17.448   3.2495   1.4170   3.6842   1.5019 -0.4346421 2.064845 
1 1 1   30    6   29 o   2.6989   0.8674 -18.2803   11.665 -45.1979   16.605   7.9441   16.390   1.9266   0.9683   3.4711   1.4395 -1.544458 1.734822 
1 1 1   30    6   30 o   3.6269   1.0419   10.080   12.405   18.196   16.416  -0.7212   18.938   4.0455   1.5103   3.2082   1.4357 0.8373685 2.083853 
1 1 1   30    7    0 o   17.020   0.6809  291.828   22.077  296.778   37.555  289.215   27.291   17.101   1.0980   16.939   0.8056 0.1621685 1.361825 
1 1 1   30    7    1 o   12.019   0.7450  140.931   17.450  171.482   28.926  123.450   21.881   12.994   1.1130   11.043   0.9907 1.951486 1.490076 
1 1 1   30    7    2 o   14.657   0.8110  219.650   23.614  245.196   33.110  193.203   33.689   15.546   1.0649   13.768   1.2235 1.777937 1.622024 
1 1 1   30    7    3 o   20.181   0.7591  413.606   30.597  386.099   43.043  441.701   43.501   19.494   1.1040   20.869   1.0423 -1.374357 1.518254 
1 1 1   30    7    4 o   8.3655   1.1628   74.767   18.762   75.220   26.554   74.315   26.513   8.3924   1.6408   8.3386   1.6482 0.5373478E-01 2.325694 
1 1 1   30    7    5 o   17.524   0.7912  313.582   27.551  274.305   39.066  352.448   38.861   16.408   1.1904   18.639   1.0424 -2.231121 1.582330 
1 1 1   30    7    6 o   14.016   0.8627  201.915   23.787  246.022   33.935  159.309   33.353   15.560   1.0904   12.472   1.3371 3.088588 1.725388 
1 1 1   30    7    7 o   7.6761   1.2573   63.934   18.934   59.982   27.137   67.682   26.430   7.4292   1.8368   7.9231   1.7174 -0.4939451 2.514618 
1 1 1   30    7    8 o   5.5195   1.3273   30.185   17.596   25.950   25.102   34.276   24.673   5.2768   1.8832   5.7623   1.8711 -0.4855309 2.654677 
1 1 1   30    7    9 f   25.022   0.7951  632.250   39.792  632.250   39.792   0.0000   0.0000   25.022   0.7951  ?   ?       ?      ? 
1 1 1   30    7   10 o   14.896   0.9123  227.808   27.111  207.683   38.008  248.653   38.682   14.212   1.3372   15.580   1.2414 -1.368327 1.824571 
1 1 1   30    7   11 o   11.780   1.0182  143.486   23.938  131.907   33.558  155.481   34.156   11.283   1.4872   12.276   1.3911 -0.9936218 2.036383 
1 1 1   30    7   12 o   5.4064   1.3975   26.691   19.688   26.956   27.431   26.408   28.273   5.4041   1.9635   5.4087   1.9891 -0.4692078E-02 2.794936 
1 1 1   30    7   13 o   10.304   1.1787  112.825   23.561  131.156   34.022   95.931   32.661   11.221   1.5159   9.3868   1.8053 1.834679 2.357379 
1 1 1   30    7   14 f   12.319   1.0213  158.212   25.076  162.835   34.415  152.980   36.614   12.535   1.3728   12.104   1.5125 0.4305887 2.042581 
1 1 1   30    7   15 o   7.6859   1.4101   66.106   21.799   62.253   29.481   70.754   32.379   7.4526   1.9539   7.9192   2.0337 -0.4666367 2.820266 
1 1 1   30    7   16 o   5.9280   1.1041   38.826   13.871   52.666   19.185   23.670   20.077   6.9795   1.4227   4.8766   1.6887 2.102916 2.208108 
1 1 1   30    7   17 o   3.1271   0.9873  -5.9509   12.604  -3.3511   18.026  -8.4377   17.630   3.2478   1.4299   3.0064   1.3618 0.2413070 1.974619 
1 1 1   30    7   18 o   10.377   0.7669  112.403   15.611  136.259   22.012   88.264   22.142   11.534   0.9542   9.2198   1.2008 2.314378 1.533755 
1 1 1   30    7   19 o   6.9153   1.0562   52.746   14.180   49.810   20.301   55.543   19.815   6.7039   1.5457   7.1267   1.4398 -0.4227066 2.112377 
1 1 1   30    7   20 o   3.4471   1.0243   1.1172   12.459  -8.9253   17.547   11.330   17.695   2.9607   1.3479   3.9335   1.5428 -0.9727502 2.048680 
1 1 1   30    7   21 f   5.2723   1.1310   30.371   13.267   21.955   18.651   38.993   18.877   4.6478   1.6266   5.8968   1.5720 -1.248955 2.262073 
1 1 1   30    7   22 o   8.7803   0.8409   81.648   14.549   97.635   20.674   65.963   20.478   9.6800   1.0679   7.8807   1.2993 1.799320 1.681812 
1 1 1   30    7   23 o   5.4601   1.0993   33.626   13.273   19.873   19.075   46.535   18.481   4.4861   1.6362   6.4340   1.4685 -1.947906 2.198581 
1 1 1   30    7   24 o   3.3175   1.0017   0.6039   12.189   9.4398   16.934  -8.8969   17.559   3.7120   1.4916   2.9230   1.3375 0.7889228 2.003469 
1 1 1   30    7   25 o   2.8240   0.9108  -8.7176   11.600 -16.2751   16.411  -1.1728   16.398   2.5488   1.2073   3.0993   1.3642 -0.5505245 1.821661 
1 1 1   30    7   26 o   3.9274   1.0429   13.153   11.853   23.506   16.367   1.7319   17.190   4.5686   1.5258   3.2861   1.4222 1.282550 2.085828 
1 1 1   30    7   27 o   8.9779   0.8556   90.512   14.333   63.908   20.302  116.950   20.238   7.4481   1.4146   10.508   0.9630 -3.059543 1.711294 
1 1 1   30    7   28 o   2.8988   0.9071 -10.6942   11.570 -30.4563   16.024   10.834   16.725   2.1301   1.0503   3.6676   1.4793 -1.537528 1.814270 
1 1 1   30    7   29 o   3.1762   0.9794  -4.3686   12.668 -20.9612   17.574   13.582   18.279   2.4824   1.1955   3.8699   1.5516 -1.387497 1.958745 
1 1 1   30    7   30 o   3.3577   1.0339   3.8283   12.993   1.4031   17.776   6.6102   19.039   3.2042   1.4149   3.5112   1.5080 -0.3069634 2.067828 
1 1 1   30    8    0 o   15.216   0.6881  232.919   20.251  240.021   33.388  228.787   25.471   15.376   1.0857   15.056   0.8458 0.3197746 1.376290 
1 1 1   30    8    1 o   6.8451   1.1007   52.425   14.912   34.761   24.017   63.506   19.023   5.7956   1.8424   7.8945   1.2048 -2.098896 2.201355 
1 1 1   30    8    2 o   4.6655   1.2413   14.822   16.433   28.356   23.667   2.2244   22.835   5.3803   1.8347   3.9507   1.6726 1.429586 2.482614 
1 1 1   30    8    3 o   4.7940   1.2435   17.894   16.226   6.1590   22.753   30.038   23.146   4.1198   1.7012   5.4682   1.8140 -1.348437 2.486959 
1 1 1   30    8    4 o   20.254   0.7630  417.064   30.854  389.738   43.669  444.303   43.600   19.580   1.1151   20.928   1.0417 -1.347521 1.525994 
1 1 1   30    8    5 o   7.3068   1.2580   57.797   18.211   56.906   25.884   58.669   25.626   7.2484   1.7949   7.3651   1.7631 -0.1166916 2.516009 
1 1 1   30    8    6 o   13.935   0.8467  198.099   23.593  199.178   33.652  197.056   33.088   13.970   1.2044   13.899   1.1903 0.7136345E-01 1.693322 
1 1 1   30    8    7 o   16.387   0.8060  273.518   26.400  288.016   37.901  259.856   36.793   16.812   1.1272   15.963   1.1525 0.8497591 1.612059 
1 1 1   30    8    8 o   23.079   1.1086  542.755   51.168  542.755   51.168   0.0000   0.0000   23.079   1.1086  ?   ?       ?      ? 
1 1 1   30    8    9 o   22.562   0.7947  514.086   35.860  514.086   35.860   0.0000   0.0000   22.562   0.7947  ?   ?       ?      ? 
1 1 1   30    8   10 o   13.490   0.9489  187.206   25.579  176.617   35.774  198.281   36.587   13.093   1.3662   13.887   1.3173 -0.7941322 1.897789 
1 1 1   30    8   11 o   9.0587   1.2530   89.319   22.093   55.030   30.680  126.253   31.841   7.0747   2.0498   11.043   1.4417 -3.968005 2.506020 
1 1 1   30    8   12 o   15.370   0.9014  242.936   27.693  231.339   38.696  255.112   39.649   14.989   1.2909   15.751   1.2586 -0.7625065 1.802897 
1 1 1   30    8   13 o   13.780   0.9824  197.149   27.019  206.809   37.727  186.977   38.713   14.146   1.3335   13.414   1.4430 0.7324352 1.964823 
1 1 1   30    8   14 o   4.5761   1.3155   10.328   19.091   2.2003   26.499   19.099   27.528   4.1769   1.7861   4.9752   1.9318 -0.7983170 2.630940 
1 1 1   30    8   15 o   6.7068   1.3805   49.074   20.528   30.022   28.614   69.279   29.467   5.5509   2.0071   7.8627   1.8959 -2.311779 2.760984 
1 1 1   30    8   16 o   6.1377   0.9724   41.081   13.914   74.577   19.218   4.1784   20.171   8.5043   1.1299   3.7712   1.5829 4.733101 1.944787 
1 1 1   30    8   17 o   6.5341   1.0491   46.605   13.918   61.438   19.564   31.406   19.804   7.6793   1.2738   5.3890   1.6673 2.290250 2.098229 
1 1 1   30    8   18 o   8.6894   0.9050   81.653   14.790  103.753   20.782   58.974   21.052   10.036   1.0353   7.3425   1.4846 2.693882 1.809981 
1 1 1   30    8   19 o   7.0102   1.0255   53.969   13.905   50.375   19.544   57.654   19.789   6.7541   1.4870   7.2663   1.4126 -0.5121727 2.050998 
1 1 1   30    8   20 o   2.6288   0.8753 -16.4962   11.878 -17.9380   16.789 -15.0514   16.806   2.5835   1.2230   2.6740   1.2525 -0.9049606E-01 1.750558 
1 1 1   30    8   21 o   3.4725   0.9707  -2.7116   12.146   21.629   17.134 -27.2981   17.221   4.5676   1.5610   2.3774   1.1541 2.190234 1.941345 
1 1 1   30    8   22 o   4.6020   1.0255   18.695   12.813  -5.3347   18.467   41.000   17.792   3.1628   1.4164   6.0413   1.4834 -2.878528 2.051011 
1 1 1   30    8   23 o   3.6504   1.0387   6.1340   12.280  -4.9509   17.335   17.299   17.398   3.0616   1.3716   4.2392   1.5601 -1.177540 2.077337 
1 1 1   30    8   24 o   5.3598   1.1009   32.981   12.870   23.363   18.235   42.529   18.168   4.6401   1.6092   6.0795   1.5028 -1.439353 2.201820 
1 1 1   30    8   25 o   9.3982   0.7925   94.648   14.890   91.915   21.075   97.372   21.039   9.2524   1.1389   9.5439   1.1022 -0.2915087 1.584934 
1 1 1   30    8   26 o   5.1493   1.0212   29.361   12.576   8.1729   17.728   50.823   17.842   3.6363   1.5016   6.6623   1.3842 -3.025935 2.042301 
1 1 1   30    8   27 o   7.5086   0.9402   64.192   13.634   52.228   19.233   76.278   19.330   6.6514   1.4835   8.3658   1.1553 -1.714384 1.880313 
1 1 1   30    8   28 o   5.5730   1.0895   37.710   12.833   28.128   17.781   48.127   18.539   4.8230   1.5895   6.3230   1.4904 -1.499987 2.178920 
1 1 1   30    8   29 o   3.6423   1.0709   9.5865   12.765   7.9304   16.911   11.779   19.459   3.4765   1.4536   3.8082   1.5730 -0.3316660 2.141797 
1 1 1   30    9    0 o   8.3451   0.9388   68.408   14.942   92.965   24.601   54.052   18.810   9.5374   1.2897   7.1528   1.3646 2.384602 1.877661 
1 1 1   30    9    1 o   2.9618   0.9680 -13.0176   12.875 -19.1122   22.163  -9.9128   15.818   3.1313   1.4573   2.7922   1.2745 0.3390553 1.936014 
1 1 1   30    9    2 o   11.390   0.8858  133.217   20.036  117.184   28.652  148.561   28.029   10.698   1.3391   12.081   1.1601 -1.382605 1.771688 
1 1 1   30    9    3 o   10.025   0.9738  103.034   19.517   99.402   27.391  106.781   27.816   9.8425   1.3915   10.207   1.3627 -0.3641129 1.947588 
1 1 1   30    9    4 o   9.7024   1.0094   96.776   19.578   93.003   27.532  100.636   27.847   9.5072   1.4479   9.8975   1.4068 -0.3902740 2.018781 
1 1 1   30    9    5 o   6.2387   1.2708   41.211   17.566   23.961   25.111   57.742   24.582   5.1695   1.8786   7.3079   1.7119 -2.138420 2.541571 
1 1 1   30    9    6 o   4.3390   1.2449   8.9928   17.020   14.548   23.406   2.7591   24.794   4.5654   1.7789   4.1125   1.7420 0.4529157 2.489799 
1 1 1   30    9    7 o   7.3538   1.2745   59.472   18.949   75.024   26.453   43.081   27.156   8.3587   1.6409   6.3488   1.9505 2.009935 2.548923 
1 1 1   30    9    8 o   10.724   1.4041  118.568   30.114  118.568   30.114   0.0000   0.0000   10.724   1.4041  ?   ?       ?      ? 
1 1 1   30    9    9 f   9.1467   1.0884   85.268   19.910   85.268   19.910   0.0000   0.0000   9.1467   1.0884  ?   ?       ?      ? 
1 1 1   30    9   10 o   12.526   1.0168  166.260   24.603  210.664   34.439  119.973   35.161   14.340   1.2008   10.712   1.6412 3.628600 2.033575 
1 1 1   30    9   11 o   17.886   0.8679  327.657   30.998  303.177   42.768  354.748   44.991   17.178   1.2449   18.595   1.2097 -1.417475 1.735856 
1 1 1   30    9   12 o   9.0118   1.2491   88.211   21.926   59.894   30.444  118.724   31.603   7.3424   2.0130   10.681   1.4794 -3.338679 2.498194 
1 1 1   30    9   13 o   12.816   0.9730  170.919   24.866  182.392   34.790  158.937   35.553   13.278   1.3100   12.353   1.4391 0.9256134 1.946036 
1 1 1   30    9   14 o   4.5921   1.3097   11.840   18.730   4.4021   26.115   19.719   26.877   4.2259   1.7888   4.9583   1.9134 -0.7323956 2.619334 
1 1 1   30    9   15 o   7.7556   1.3661   67.847   21.121   64.527   29.699   71.245   30.044   7.5560   1.9516   7.9551   1.9120 -0.3990870 2.732115 
1 1 1   30    9   16 o   7.8436   0.9746   67.758   14.409   93.193   20.326   42.069   20.427   9.5173   1.0679   6.1699   1.6307 3.347347 1.949273 
1 1 1   30    9   17 o   4.1619   1.1201   13.279   13.116   6.9525   18.168   20.164   18.954   3.7437   1.5301   4.5802   1.6362 -0.8365285 2.240159 
1 1 1   30    9   18 o   12.972   0.6650  172.903   17.182  153.924   24.090  192.553   24.513   12.230   0.9849   13.713   0.8938 -1.483050 1.329966 
1 1 1   30    9   19 o   3.2115   0.9811  -5.0653   12.437 -20.5504   17.861   9.5118   17.329   2.6206   1.2465   3.8024   1.5155 -1.181751 1.962254 
1 1 1   30    9   20 o   2.9492   0.9397  -9.1282   12.067 -19.3421   17.071   1.0724   17.060   2.5697   1.2213   3.3286   1.4285 -0.7589509 1.879366 
1 1 1   30    9   21 o   3.1012   0.9711  -3.6423   11.979  -0.3917   16.860  -6.9562   17.023   3.2324   1.4037   2.9701   1.3424 0.2623260 1.942264 
1 1 1   30    9   22 o   3.9047   1.0551   10.573   12.201   22.058   17.323  -0.7326   17.187   4.5756   1.5695   3.2337   1.4106 1.341820 2.110240 
1 1 1   30    9   23 o   7.3963   0.9544   60.402   13.684   71.640   19.429   49.339   19.277   8.2067   1.1837   6.5859   1.4974 1.620826 1.908738 
1 1 1   30    9   24 o   10.766   0.7135  122.421   15.325  113.049   21.654  131.826   21.692   10.330   1.0481   11.201   0.9683 -0.8709974 1.426921 
1 1 1   30    9   25 o   5.7011   1.0879   38.269   12.728   34.839   18.019   41.685   17.983   5.4346   1.5698   5.9676   1.5065 -0.5329309 2.175732 
1 1 1   30    9   26 o   2.7232   0.8920 -10.0710   11.545 -11.9368   16.617  -8.3304   16.050   2.6881   1.2547   2.7584   1.2683 -0.7028675E-01 1.784000 
1 1 1   30    9   27 o   3.5577   1.0093   5.6862   11.941  -8.4245   16.555   20.991   17.241   2.7801   1.2818   4.3353   1.5593 -1.555196 2.018536 
1 1 1   30    9   28 o   4.5889   1.1429   24.916   12.952   24.701   17.070   25.208   19.882   4.5600   1.5581   4.6177   1.6726 -0.5773830E-01 2.285852 
1 1 1   30    9   29 o   5.6412   1.1070   41.155   13.151   46.907   17.243   33.155   20.333   6.2202   1.4176   5.0621   1.7007 1.158106 2.214021 
1 1 1   30   10    0 o   3.6184   1.0711   2.5214   12.675   6.7403   20.620  -0.0405   16.068   3.9861   1.6297   3.2507   1.3904 0.7353935 2.142258 
1 1 1   30   10    1 o   13.185   0.7532  182.484   18.689  157.113   31.058  196.885   23.399   12.404   1.2520   13.965   0.8378 -1.561801 1.506424 
1 1 1   30   10    2 o   25.476   0.6780  667.311   32.623  625.450   55.259  689.706   40.418   24.798   1.1142   26.155   0.7727 -1.357239 1.355905 
1 1 1   30   10    3 o   19.580   0.7647  389.893   29.914  368.345   42.156  411.747   42.454   19.027   1.1078   20.133   1.0543 -1.106056 1.529348 
1 1 1   30   10    4 o   10.893   0.9389  121.870   20.420  129.716   28.881  114.028   28.875   11.253   1.2833   10.533   1.3708 0.7200642 1.877723 
1 1 1   30   10    5 o   11.689   0.9102  140.228   21.252  132.830   30.134  147.549   29.977   11.373   1.3247   12.005   1.2486 -0.6311522 1.820390 
1 1 1   30   10    6 o   7.5225   1.1943   61.562   18.555   32.725   26.368   89.846   26.114   5.7075   1.9366   9.3374   1.3984 -3.629930 2.388659 
1 1 1   30   10    7 o   14.371   1.2069  211.284   34.690  211.284   34.690   0.0000   0.0000   14.371   1.2069  ?   ?       ?      ? 
1 1 1   30   10    8 o   12.600   0.9056  160.891   22.821  160.891   22.821   0.0000   0.0000   12.600   0.9056  ?   ?       ?      ? 
1 1 1   30   10    9 o   15.292   0.8542  236.741   26.125  236.741   26.125   0.0000   0.0000   15.292   0.8542  ?   ?       ?      ? 
1 1 1   30   10   10 o   8.4676   1.2962   77.711   21.949  103.882   31.595   53.297   30.515   9.9729   1.5840   6.9622   2.0521 3.010735 2.592333 
1 1 1   30   10   11 o   11.642   1.0435  140.804   24.251  137.858   33.159  144.192   35.558   11.522   1.4389   11.762   1.5116 -0.2392263 2.086932 
1 1 1   30   10   12 o   4.0232   1.2008  -4.6746   17.960 -26.4666   24.932   18.829   25.893   3.1606   1.4944   4.8859   1.8801 -1.725331 2.401613 
1 1 1   30   10   13 o   9.4647   1.1835   96.252   21.945   92.086   30.635  100.643   31.450   9.1723   1.7335   9.7571   1.6117 -0.5847807 2.366951 
1 1 1   30   10   14 o   7.5308   1.3962   64.115   21.275   64.977   30.687   63.316   29.522   7.5726   1.9974   7.4889   1.9514 0.8374071E-01 2.792422 
1 1 1   30   10   15 o   15.205   0.7627  233.638   21.667  226.125   26.147  250.107   38.711   14.895   0.8777   15.516   1.2475 -0.6211300 1.525316 
1 1 1   30   10   16 o   4.2327   1.1295   15.007   13.051   14.013   18.054   16.094   18.889   4.1448   1.5758   4.3207   1.6187 -0.1759615 2.259081 
1 1 1   30   10   17 o   10.009   0.7675  103.762   15.338  108.602   21.471   98.718   21.918   10.259   1.0464   9.7586   1.1230 0.5008163 1.534950 
1 1 1   30   10   18 o   4.6748   1.1063   20.451   13.153   35.483   18.911   6.3640   18.306   5.6462   1.6010   3.7034   1.5273 1.942809 2.212642 
1 1 1   30   10   19 f   3.9692   1.0730   10.618   12.567  -0.5668   17.712   21.956   17.833   3.3132   1.4388   4.6251   1.5921 -1.311896 2.145906 
1 1 1   30   10   20 o   4.2364   1.1180   16.145   12.745   18.842   18.284   13.596   17.775   4.4159   1.6032   4.0570   1.5585 0.3588881 2.235943 
1 1 1   30   10   21 o   7.7119   0.9161   64.115   13.825   61.065   19.518   67.185   19.585   7.4578   1.3586   7.9661   1.2293 -0.5082726 1.832186 
1 1 1   30   10   22 o   8.8988   0.8131   84.047   14.343   96.490   20.318   71.687   20.251   9.5948   1.0588   8.2029   1.2344 1.391956 1.626283 
1 1 1   30   10   23 o   3.2608   0.9887   0.4021   11.734  -6.5360   15.941   8.6061   17.335   2.8461   1.2915   3.6754   1.4975 -0.8293474 1.977491 
1 1 1   30   10   24 o   5.6520   1.1061   37.712   12.982   41.194   18.120   34.039   18.609   5.9320   1.5203   5.3720   1.6072 0.5600376 2.212297 
1 1 1   30   10   25 o   4.3989   1.0992   20.867   12.195   25.419   17.231   16.299   17.261   4.7135   1.5652   4.0843   1.5437 0.6291761 2.198439 
1 1 1   30   10   26 o   7.5715   0.9228   64.436   13.658   59.708   19.081   69.404   19.559   7.2039   1.3745   7.9391   1.2318 -0.7351656 1.845695 
1 1 1   30   10   27 o   5.5433   1.0834   38.490   13.351   52.391   18.006   21.515   19.897   6.6781   1.3932   4.4085   1.6594 2.269559 2.166709 
1 1 1   30   10   28 o   3.3857   0.9680   2.6739   12.017   20.614   15.924 -21.0567   18.314   4.2301   1.5009   2.5412   1.2229 1.688880 1.936084 
1 1 1   30   10   29 f   4.9273   1.1167   31.309   13.099   39.442   17.214   20.120   20.189   5.6160   1.5030   4.2386   1.6520 1.377384 2.233351 
1 1 1   30   11    0 o   24.278   0.6582  601.943   30.348  579.211   51.208  614.250   37.678   23.874   1.0725   24.683   0.7632 -0.8090229 1.316338 
1 1 1   30   11    1 o   24.573   0.6682  622.937   31.010  575.731   52.323  648.494   38.499   23.787   1.0999   25.360   0.7591 -1.573185 1.336357 
1 1 1   30   11    2 o   11.872   0.7672  141.905   17.580  149.171   29.247  137.795   21.997   12.082   1.2104   11.661   0.9431 0.4207430 1.534419 
1 1 1   30   11    3 o   2.7929   0.9404 -25.6136   14.496 -21.4057   20.359 -29.9408   20.645   2.8873   1.3606   2.6985   1.2986 0.1888282 1.880854 
1 1 1   30   11    4 o   6.3225   1.2798   42.914   17.286   52.869   24.474   33.005   24.418   6.9741   1.7558   5.6710   1.8623 1.303120 2.559528 
1 1 1   30   11    5 o   3.6418   1.1242  -4.3224   15.711 -12.5545   22.368   3.6925   22.071   3.3422   1.5217   3.9414   1.6551 -0.5992417 2.248341 
1 1 1   30   11    6 o   6.7663   1.0556   46.194   17.849  -7.6135   25.518   97.732   24.975   3.7738   1.6793   9.7588   1.2796 -5.984973 2.111281 
1 1 1   30   11    7 o   6.0563   1.8975   38.927   25.559   38.927   25.559   0.0000   0.0000   6.0563   1.8975  ?   ?       ?      ? 
1 1 1   30   11    8 o   7.0376   1.4054   52.863   19.089   52.863   19.089   0.0000   0.0000   7.0376   1.4054  ?   ?       ?      ? 
1 1 1   30   11    9 o   3.0544   1.3645  -6.2201   17.027  -6.2201   17.027   0.0000   0.0000   3.0544   1.3645  ?   ?       ?      ? 
1 1 1   30   11   10 o   6.0596   1.4242   38.088   20.108   34.510   27.077   42.488   30.024   5.7996   1.9624   6.3197   2.0646 -0.5201054 2.848453 
1 1 1   30   11   11 o   11.214   1.0429  131.787   23.274  142.365   32.364  120.457   33.493   11.711   1.3818   10.718   1.5625 0.9933090 2.085871 
1 1 1   30   11   12 o   5.3077   1.3836   24.678   19.784   36.241   28.468   13.876   27.515   5.8955   2.0121   4.7199   1.8997 1.175529 2.767220 
1 1 1   30   11   13 o   3.4839   1.5646 -49.8753   16.348  -8.1915   22.700 -94.7883   23.563   3.4839   1.5646  ?   ?       ?      ? 
1 1 1   30   11   14 o   5.4813   1.3690   28.619   19.272   15.987   26.604   42.567   27.956   4.7428   1.8817   6.2198   1.9888 -1.476999 2.737923 
1 1 1   30   11   15 o   13.006   0.8480  172.533   20.356  167.852   24.349  183.399   37.099   12.806   0.9507   13.207   1.4046 -0.4010248 1.696098 
1 1 1   30   11   16 o   5.9566   1.0644   39.004   13.597   58.971   19.288   19.276   19.172   7.3894   1.3550   4.5239   1.6418 2.865493 2.128764 
1 1 1   30   11   17 o   11.653   0.7025  139.945   16.373  139.204   23.134  140.688   23.175   11.621   0.9953   11.684   0.9917 -0.6303692E-01 1.405063 
1 1 1   30   11   18 o   6.6080   1.0771   48.746   13.977   54.227   19.589   43.063   19.948   7.0206   1.4434   6.1955   1.5990 0.8250332 2.154119 
1 1 1   30   11   19 o   15.055   0.6221  232.841   18.721  236.440   26.161  229.063   26.801   15.182   0.8616   14.927   0.8977 0.2547932 1.244295 
1 1 1   30   11   20 o   6.0503   1.0926   41.297   13.420   49.852   19.134   33.016   18.826   6.6814   1.4717   5.4192   1.6154 1.262146 2.185241 
1 1 1   30   11   21 o   3.2847   0.9950  -0.0343   12.015  -8.4318   17.020   8.3082   16.965   2.9011   1.3234   3.6683   1.4863 -0.7671609 1.990088 
1 1 1   30   11   22 o   5.1045   1.0977   29.274   12.594   20.072   17.839   38.417   17.782   4.4205   1.5865   5.7884   1.5175 -1.367944 2.195372 
1 1 1   30   11   23 o   4.3476   1.0982   19.398   12.286   13.189   17.086   26.045   17.680   3.9044   1.5203   4.7909   1.5852 -0.8864756 2.196402 
1 1 1   30   11   24 o   7.6589   0.9251   65.635   13.716   74.200   19.206   56.720   19.594   8.2962   1.1575   7.0215   1.4435 1.274623 1.850299 
1 1 1   30   11   25 o   5.9253   0.9346   39.955   13.114   5.1308   18.560   74.680   18.533   3.5281   1.5014   8.3225   1.1134 -4.794417 1.869172 
1 1 1   30   11   26 o   6.7558   1.0137   54.240   13.480   43.542   19.874   63.357   18.346   5.9425   1.6253   7.5692   1.2119 -1.626698 2.027397 
1 1 1   30   11   27 o   4.5318   1.1562   23.900   13.530   19.602   19.252   28.094   19.018   4.2613   1.6256   4.8024   1.6446 -0.5411129 2.312364 
1 1 1   30   11   28 o   4.3476   1.2126   20.339   15.308   26.548   24.106   16.143   19.817   4.6699   1.8092   4.0253   1.6150 0.6445317 2.425180 
1 1 1   30   12    0 o   8.5576   1.0747   76.418   16.333   78.742   30.215   75.459   19.414   8.5118   1.8294   8.6034   1.1283 -0.9160995E-01 2.149317 
1 1 1   30   12    1 o   13.974   0.8306  197.367   20.618  204.045   39.856  194.926   24.093   14.068   1.4166   13.881   0.8678 0.1868649 1.661258 
1 1 1   30   12    2 o   3.9258   1.1770   4.7511   14.719 -30.6813   35.152   12.285   16.209   3.8846   1.8170   3.9669   1.4968 -0.8230519E-01 2.354087 
1 1 1   30   12    3 o   12.928   0.8556  171.368   22.038  188.264   31.174  154.490   31.158   13.581   1.1477   12.275   1.2692 1.306108 1.711178 
1 1 1   30   12    4 o   7.9932   1.6848   69.040   26.085   0.0000   0.0000   69.040   26.085  ?   ?    7.9932   1.6848      ?      ? 
1 1 1   30   12    5 o   8.8957   1.4156   81.731   25.186   0.0000   0.0000   81.731   25.186  ?   ?    8.8957   1.4156      ?      ? 
1 1 1   30   12    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   30   12    7 f   10.768   1.0008  117.993   21.554  117.993   21.554   0.0000   0.0000   10.768   1.0008  ?   ?       ?      ? 
1 1 1   30   12    8 o   7.6845   1.2568   60.741   19.315   60.741   19.315   0.0000   0.0000   7.6845   1.2568  ?   ?       ?      ? 
1 1 1   30   12    9 o   12.964   0.9084  170.708   23.555  170.708   23.555   0.0000   0.0000   12.964   0.9084  ?   ?       ?      ? 
1 1 1   30   12   10 o   6.3023   1.1862   35.614   19.417  -9.5767   27.002   84.002   27.941   3.8018   1.7070   8.8028   1.6476 -5.000991 2.372400 
1 1 1   30   12   11 o   8.2902   1.3319   76.540   21.527   75.081   29.269   78.258   31.774   8.2242   1.8269   8.3562   1.9387 -0.1319351 2.663892 
1 1 1   30   12   12 o   17.834   0.8613  329.228   30.676  329.476   42.304  328.952   44.547   17.857   1.1845   17.810   1.2506 0.4702950E-01 1.722525 
1 1 1   30   12   13 o   4.8456   1.3462   17.501   19.019   14.770   25.664   20.829   28.327   4.6339   1.8451   5.0573   1.9607 -0.4233947 2.692338 
1 1 1   30   12   14 f   4.5297   1.2807   10.888   18.470   25.398   25.498  -5.1306   26.791   5.1613   1.8903   3.8980   1.7283 1.263293 2.561303 
1 1 1   30   12   15 f   11.450   0.7124  135.067   16.202  115.825   22.646  155.246   23.191   10.593   1.0689   12.307   0.9422 -1.713737 1.424845 
1 1 1   30   12   16 o   5.7743   1.1155   37.077   13.495   28.170   19.139   45.881   19.030   5.1128   1.6467   6.4357   1.5053 -1.322875 2.231060 
1 1 1   30   12   17 o   7.8319   0.9259   66.169   13.977   77.351   19.646   54.706   19.891   8.6163   1.1400   7.0474   1.4592 1.568876 1.851771 
1 1 1   30   12   18 o   5.7047   1.0843   36.415   13.227   22.438   18.889   49.865   18.529   4.6861   1.6371   6.7234   1.4223 -2.037372 2.168674 
1 1 1   30   12   19 o   4.8998   0.9832   22.472   12.614   48.768   17.695  -4.7015   17.987   6.6505   1.3757   3.1491   1.4050 3.501361 1.966377 
1 1 1   30   12   20 o   3.2770   0.9840  -0.5693   11.854   10.742   16.722 -11.9958   16.807   3.7978   1.4965   2.7562   1.2781 1.041606 1.968014 
1 1 1   30   12   21 o   5.1252   0.8962   24.086   12.446   57.307   17.545  -9.5712   17.659   7.3385   1.1954   2.9119   1.3357 4.426654 1.792470 
1 1 1   30   12   22 o   6.6088   1.0799   50.163   14.014   59.480   20.698   42.278   19.043   7.2045   1.4858   6.0132   1.5674 1.191255 2.159734 
1 1 1   30   12   23 o   9.0056   0.9032   92.105   15.200   71.211   22.698  109.094   20.467   7.8581   1.4990   10.153   1.0079 -2.295105 1.806334 
1 1 1   30   12   24 o   3.3095   1.0114   0.3863   12.438   9.2172   18.455  -6.9637   16.836   3.7326   1.5357   2.8864   1.3165 0.8462031 2.022779 
1 1 1   30   12   25 o   3.7309   1.1095   4.7045   13.718   19.600   23.108  -3.4014   17.046   4.4403   1.7562   3.0214   1.3564 1.418863 2.219038 
1 1 1   30   12   26 o   9.7124   0.8940  100.922   16.598  123.357   28.912   89.893   20.272   10.366   1.3946   9.0592   1.1188 1.306282 1.787960 
1 1 1   30   12   27 o   5.7456   1.2455   41.590   15.720   56.457   24.546   31.251   20.469   6.5216   1.8152   4.9696   1.7060 1.551978 2.491080 
1 1 1   30   12   28 o   5.7325   1.0399   42.288   16.044  -1.9088   25.077   72.915   20.876   3.5354   1.6103   7.9296   1.3163 -4.394250 2.079810 
1 1 1   30   13    0 o   12.405   0.9007  155.863   22.346   0.0000   0.0000  155.863   22.346  ?   ?    12.405   0.9007      ?      ? 
1 1 1   30   13    1 o   15.281   0.8196  235.999   25.048   0.0000   0.0000  235.999   25.048  ?   ?    15.281   0.8196      ?      ? 
1 1 1   30   13    2 f   9.0540   1.0981   83.573   19.884   0.0000   0.0000   83.573   19.884  ?   ?    9.0540   1.0981      ?      ? 
1 1 1   30   13    3 o   8.3471   1.6118   74.835   25.933   0.0000   0.0000   74.835   25.933  ?   ?    8.3471   1.6118      ?      ? 
1 1 1   30   13    4 o   12.905   1.2101  170.686   31.234   0.0000   0.0000  170.686   31.234  ?   ?    12.905   1.2101      ?      ? 
1 1 1   30   13    5 o   5.7316   1.8569   34.297   24.310   34.297   24.310   0.0000   0.0000   5.7316   1.8569  ?   ?       ?      ? 
1 1 1   30   13    6 o   12.609   0.9098  161.364   22.943  161.364   22.943   0.0000   0.0000   12.609   0.9098  ?   ?       ?      ? 
1 1 1   30   13    7 o   4.3834   1.7914   9.3664   24.903   9.3664   24.903   0.0000   0.0000   4.3834   1.7914  ?   ?       ?      ? 
1 1 1   30   13    8 o   4.3876   1.7943   9.4624   25.005   9.4624   25.005   0.0000   0.0000   4.3876   1.7943  ?   ?       ?      ? 
1 1 1   30   13    9 o   8.1010   1.8049   72.523   28.494   72.523   28.494   0.0000   0.0000   8.1010   1.8049  ?   ?       ?      ? 
1 1 1   30   13   10 o   4.3725   1.2679   7.9218   18.045  -1.5999   25.129   18.061   25.930   3.9194   1.7078   4.8257   1.8745 -0.9063003 2.535817 
1 1 1   30   13   11 o   8.0370   1.3027   72.913   20.658   87.630   28.863   57.458   29.579   8.9453   1.6748   7.1287   1.9956 1.816658 2.605315 
1 1 1   30   13   12 o   5.3316   1.3790   26.552   19.370   34.761   27.972   18.989   26.848   5.7663   1.9935   4.8969   1.9060 0.8694239 2.758022 
1 1 1   30   13   13 f   5.9141   1.2006   30.322   18.934 -10.4158   26.397   73.496   27.175   3.6964   1.6711   8.1318   1.7244 -4.435426 2.401240 
1 1 1   30   13   14 o   9.9061   1.2091  109.254   22.950  130.561   31.936   86.502   33.001   11.106   1.4377   8.7057   1.9445 2.400720 2.418273 
1 1 1   30   13   15 o   6.0977   1.0724   41.201   13.117   34.193   18.332   48.555   18.778   5.5541   1.5768   6.6414   1.4540 -1.087261 2.144874 
1 1 1   30   13   16 o   6.5768   1.0099   47.607   13.231   59.818   18.543   34.939   18.886   7.5533   1.2274   5.6002   1.6041 1.953070 2.019850 
1 1 1   30   13   17 o   7.3983   0.9573   59.631   13.635   59.793   18.965   59.458   19.616   7.4204   1.3266   7.3762   1.3804 0.4420137E-01 1.914542 
1 1 1   30   13   18 o   2.8662   0.9210  -8.7157   11.728 -17.4951   17.811  -1.9959   15.583   2.6924   1.2699   3.0400   1.3341 -0.3476212 1.841918 
1 1 1   30   13   19 o   4.3951   1.1141   18.636   12.989   8.5022   19.408   26.856   17.480   3.8543   1.5791   4.9360   1.5721 -1.081703 2.228191 
1 1 1   30   13   20 o   3.5342   1.0502   4.5114   12.615   7.8989   18.197   1.3775   17.503   3.7225   1.5275   3.3459   1.4416 0.3765821 2.100309 
1 1 1   30   13   21 o   6.1300   1.2256   42.416   15.186   55.124   25.706   35.603   18.822   6.7337   1.8513   5.5263   1.6068 1.207366 2.451298 
1 1 1   30   13   22 o   5.8675   1.1842   42.842   14.686   32.050   25.290   48.333   18.040   5.2503   1.8885   6.4846   1.4295 -1.234321 2.368497 
1 1 1   30   13   23 o   5.4320   1.2201   33.065   14.322   45.657   24.675   26.667   17.588   6.0543   1.8591   4.8096   1.5806 1.244712 2.440192 
1 1 1   30   13   24 o   4.3822   1.1625   14.773   13.679   36.484   23.781   4.0396   16.721   5.4290   1.8391   3.3354   1.4223 2.093621 2.324958 
1 1 1   30   13   25 o   6.4281   1.1900   52.233   15.110   49.235   25.833   53.792   18.629   6.1027   1.9069   6.7535   1.4240 -0.6508489 2.379985 
1 1 1   30   13   26 o   3.8842   1.0899   14.171   12.639   12.065   18.795   15.909   17.077   3.8115   1.5568   3.9569   1.5257 -0.1454504 2.179755 
1 1 1   30   13   27 o   4.1589   1.1324   19.059   13.281   16.759   18.203   21.678   19.421   3.9980   1.5657   4.3198   1.6363 -0.3218024 2.264749 
1 1 1   30   14    0 o   8.3968   1.1902   72.418   16.746   80.610   35.209   70.023   19.037   8.5165   2.0841   8.2772   1.1500 0.2393255 2.380310 
1 1 1   30   14    1 o   19.032   0.7222  348.929   24.914  416.062   48.121  324.345   29.120   20.155   1.1938   17.909   0.8130 2.245914 1.444305 
1 1 1   30   14    2 o   6.6909   1.4228   47.957   18.454   0.0000   0.0000   47.957   18.454  ?   ?    6.6909   1.4228      ?      ? 
1 1 1   30   14    3 o   3.2152   1.4628 -11.3323   20.623   0.0000   0.0000 -11.3323   20.623  ?   ?    3.2152   1.4628      ?      ? 
1 1 1   30   14    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   30   14    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   30   14    6 f   10.165   1.4844  107.743   30.178  107.743   30.178   0.0000   0.0000   10.165   1.4844  ?   ?       ?      ? 
1 1 1   30   14    7 o   9.7239   1.5383   99.180   29.917   99.180   29.917   0.0000   0.0000   9.7239   1.5383  ?   ?       ?      ? 
1 1 1   30   14    8 o   3.8261   1.6739  -2.6300   24.362  -2.6300   24.362   0.0000   0.0000   3.8261   1.6739  ?   ?       ?      ? 
1 1 1   30   14    9 o   13.369   1.3519  186.376   36.146  186.376   36.146   0.0000   0.0000   13.369   1.3519  ?   ?       ?      ? 
1 1 1   30   14   10 o   7.3233   1.1536   58.236   20.185   2.6748   28.874  111.342   28.229   4.3280   1.8579   10.319   1.3678 -5.990618 2.307122 
1 1 1   30   14   11 o   11.821   1.0009  148.256   23.341  172.527   32.695  123.031   33.331   12.874   1.2698   10.769   1.5476 2.104794 2.001850 
1 1 1   30   14   12 o   5.4169   1.3252   27.551   18.494   10.892   25.518   45.983   26.841   4.4332   1.8128   6.4006   1.9336 -1.967457 2.650481 
1 1 1   30   14   13 o   6.5621   1.4252   49.103   20.725   56.611   28.682   40.899   29.981   7.0224   1.9649   6.1018   2.0650 0.9206734 2.850431 
1 1 1   30   14   14 o   4.1421   1.2603   2.1414   19.126  -9.4282   29.674   10.363   25.015   3.9364   1.7764   4.3478   1.7883 -0.4113517 2.520625 
1 1 1   30   14   15 o   4.4649   0.9859   8.1318   13.183   45.371   19.518 -23.1083   17.877   6.3766   1.5464   2.5532   1.2233 3.823408 1.971753 
1 1 1   30   14   16 o   5.1137   1.1119   26.697   13.449   43.731   19.612   11.577   18.478   6.2397   1.5722   3.9878   1.5726 2.251832 2.223728 
1 1 1   30   14   17 f   5.5263   1.1972   35.477   14.969   21.496   25.027   43.264   18.679   4.8451   1.8522   6.2075   1.5173 -1.362372 2.394336 
1 1 1   30   14   18 o   7.2897   1.1352   69.104   16.084   32.509   28.505   86.198   19.482   5.4996   2.0010   9.0797   1.0728 -3.580109 2.270481 
1 1 1   30   14   19 o   5.3856   1.1398   25.146   14.229   59.214   24.198   7.1388   17.592   7.1295   1.7174   3.6416   1.4990 3.487908 2.279558 
1 1 1   30   14   20 o   5.8302   1.1986   40.954   14.684   33.791   25.303   44.591   18.031   5.4168   1.8946   6.2436   1.4685 -0.8267493 2.397151 
1 1 1   30   14   21 o   2.7803   0.9225 -14.9309   13.037 -30.0673   21.903  -6.6257   16.224   2.7066   1.3110   2.8541   1.2981 -0.1474721 1.844974 
1 1 1   30   14   22 o   3.4541   1.0248   2.6991   12.405   14.546   18.299  -7.3743   16.874   4.0283   1.5720   2.8799   1.3153 1.148356 2.049622 
1 1 1   30   14   23 o   13.755   0.6539  199.698   17.961  195.923   25.961  203.164   24.875   13.608   0.9539   13.903   0.8946 -0.2952242 1.307758 
1 1 1   30   14   24 o   5.1126   1.1491   31.261   13.138   37.505   20.134   26.632   17.338   5.4910   1.6782   4.7341   1.5700 0.7568784 2.298111 
1 1 1   30   14   25 o   4.6419   1.1080   25.828   12.661   16.994   19.044   32.826   16.950   4.1032   1.6030   5.1805   1.5301 -1.077307 2.215993 
1 1 1   30   14   26 o   6.0888   1.1436   47.574   14.492   58.657   20.416   36.318   20.575   6.8968   1.5210   5.2808   1.7081 1.615924 2.287102 
1 1 1   30   15    0 o   17.121   0.7662  292.327   23.389  314.932   45.391  284.155   27.291   17.484   1.2981   16.758   0.8143 0.7267303 1.532325 
1 1 1   30   15    1 f   15.237   0.7806  229.600   21.384  255.199   41.236  220.183   25.010   15.731   1.3106   14.743   0.8482 0.9888859 1.561170 
1 1 1   30   15    2 o   7.0342   1.4624   51.787   22.117   73.552   34.572   36.709   28.775   8.0993   2.1123   5.9692   2.0230 2.130077 2.924798 
1 1 1   30   15    3 o   23.846   1.2048  584.339   57.456  584.339   57.456   0.0000   0.0000   23.846   1.2048  ?   ?       ?      ? 
1 1 1   30   15    4 o   14.386   0.8577  209.960   24.678  209.960   24.678   0.0000   0.0000   14.386   0.8577  ?   ?       ?      ? 
1 1 1   30   15    5 o   14.171   0.8701  204.001   24.660  204.001   24.660   0.0000   0.0000   14.171   0.8701  ?   ?       ?      ? 
1 1 1   30   15    6 o   14.014   0.8635  199.651   24.203  199.651   24.203   0.0000   0.0000   14.014   0.8635  ?   ?       ?      ? 
1 1 1   30   15    7 o   13.394   0.8993  182.768   24.090  182.768   24.090   0.0000   0.0000   13.394   0.8993  ?   ?       ?      ? 
1 1 1   30   15    8 o   10.189   1.4740  109.265   30.038  109.265   30.038   0.0000   0.0000   10.189   1.4740  ?   ?       ?      ? 
1 1 1   30   15    9 o   7.8732   1.7963   69.271   27.660   69.271   27.660   0.0000   0.0000   7.8732   1.7963  ?   ?       ?      ? 
1 1 1   30   15   10 o   10.646   1.1871  124.209   24.341  110.038   35.792  136.403   33.202   9.9231   1.8721   11.369   1.4602 -1.445795 2.374228 
1 1 1   30   15   11 o   13.097   1.0176  180.512   26.566  202.310   38.828  161.327   36.426   13.856   1.4012   12.338   1.4761 1.517322 2.035259 
1 1 1   30   15   12 o   10.964   1.4661  127.883   32.147   0.0000   0.0000  127.883   32.147  ?   ?    10.964   1.4661      ?      ? 
1 1 1   30   15   13 o   2.7008   1.3238 -43.9647   24.261   0.0000   0.0000 -43.9647   24.261  ?   ?    2.7008   1.3238      ?      ? 
1 1 1   30   15   14 o   5.9301   1.9520   39.339   26.821   0.0000   0.0000   39.339   26.821  ?   ?    5.9301   1.9520      ?      ? 
1 1 1   30   15   15 o   5.9308   1.5110   39.310   17.973   0.0000   0.0000   39.310   17.973  ?   ?    5.9308   1.5110      ?      ? 
1 1 1   30   15   16 o   4.4245   1.5680   19.610   17.372   0.0000   0.0000   19.610   17.372  ?   ?    4.4245   1.5680      ?      ? 
1 1 1   30   15   17 o   7.4160   1.0992   57.292   15.364   84.339   26.135   43.010   18.992   8.6731   1.5642   6.1589   1.5446 2.514231 2.198313 
1 1 1   30   15   18 o   5.4073   1.1418   32.907   13.459   40.933   19.594   25.737   18.519   5.9650   1.6065   4.8495   1.6231 1.115545 2.283682 
1 1 1   30   15   19 o   3.8492   1.0774   11.535   12.281   11.702   18.076   11.393   16.738   3.8979   1.5496   3.8005   1.4973 0.9734750E-01 2.154820 
1 1 1   30   15   20 o   3.8124   1.0226   8.1952   12.507 -12.4919   18.405   25.943   17.048   2.8531   1.3279   4.7717   1.5556 -1.918596 2.045279 
1 1 1   30   15   21 o   8.8785   0.8463   85.443   15.022   85.230   21.536   85.646   20.964   8.8568   1.2158   8.9002   1.1777 -0.4347420E-01 1.692675 
1 1 1   30   15   22 o   3.3599   0.9916  -0.4314   12.150   17.359   17.778 -16.0209   16.642   4.1569   1.5678   2.5629   1.2145 1.593956 1.983133 
1 1 1   30   15   23 o   7.6199   0.9431   66.047   14.029   65.796   20.538   66.266   19.209   7.5124   1.4189   7.7275   1.2429 -0.2151546 1.886293 
1 1 1   30   15   24 o   7.1335   1.0047   60.706   13.931   48.670   20.440   71.147   19.038   6.2570   1.6205   8.0100   1.1884 -1.753024 2.009498 
1 1 1   30   15   25 o   3.5329   1.0097   4.2949   12.179   23.281   18.071 -11.5037   16.485   4.4279   1.5960   2.6379   1.2371 1.789994 2.019333 
1 1 1   30   16    0 o   14.412   0.9788  212.213   27.860  265.310   42.063  170.715   37.185   16.020   1.3128   12.804   1.4521 3.216129 1.957538 
1 1 1   30   16    1 o   14.571   0.9522  219.554   27.405  223.420   42.327  216.764   35.959   14.642   1.4454   14.500   1.2400 0.1421909 1.904386 
1 1 1   30   16    2 o   9.6782   1.2923   98.023   24.188  125.606   38.610   80.205   31.033   10.853   1.7787   8.5031   1.8752 2.350129 2.584630 
1 1 1   30   16    3 o   13.157   0.9806  176.756   25.804  176.756   25.804   0.0000   0.0000   13.157   0.9806  ?   ?       ?      ? 
1 1 1   30   16    4 o   5.2196   1.5710   29.217   17.743   29.217   17.743   0.0000   0.0000   5.2196   1.5710  ?   ?       ?      ? 
1 1 1   30   16    5 o   9.4970   1.1513   93.007   21.867   93.007   21.867   0.0000   0.0000   9.4970   1.1513  ?   ?       ?      ? 
1 1 1   30   16    6 o   5.7727   1.6209   36.523   19.483   36.523   19.483   0.0000   0.0000   5.7727   1.6209  ?   ?       ?      ? 
1 1 1   30   16    7 o   10.403   1.1128  111.572   23.153  111.572   23.153   0.0000   0.0000   10.403   1.1128  ?   ?       ?      ? 
1 1 1   30   16    8 o   18.163   1.2531  343.238   45.518  343.238   45.518   0.0000   0.0000   18.163   1.2531  ?   ?       ?      ? 
1 1 1   30   16    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   30   16   10 o   2.6049   1.2834 -47.4682   23.767   0.0000   0.0000 -47.4682   23.767  ?   ?    2.6049   1.2834      ?      ? 
1 1 1   30   16   11 o   4.0268   1.7540  -0.0001   26.487   0.0000   0.0000  -0.0001   26.487  ?   ?    4.0268   1.7540      ?      ? 
1 1 1   30   16   12 o   13.258   1.3697  186.303   36.320   0.0000   0.0000  186.303   36.320  ?   ?    13.258   1.3697      ?      ? 
1 1 1   30   16   13 o   3.9193   1.7222  -1.7217   26.040   0.0000   0.0000  -1.7217   26.040  ?   ?    3.9193   1.7222      ?      ? 
1 1 1   30   16   14 o   6.3623   1.3427   41.866   16.266   58.602   33.687   36.777   18.575   7.0021   2.1759   5.7224   1.5739 1.279789 2.685446 
1 1 1   30   16   15 o   12.731   0.8806  175.011   19.844  163.004   37.272  179.760   23.442   12.248   1.5216   13.214   0.8870 -0.9665480 1.761223 
1 1 1   30   16   16 o   13.497   0.8653  198.001   20.777  181.286   38.507  204.865   24.678   12.897   1.4929   14.097   0.8753 -1.199984 1.730564 
1 1 1   30   16   17 o   9.7169   1.0857  101.504   18.011  113.359   35.558   97.412   20.889   9.8096   1.8808   9.6241   1.0853 0.1855345 2.171489 
1 1 1   30   16   18 o   5.2300   1.3144   26.991   15.145   41.789   31.558   22.564   17.262   5.9004   2.1109   4.5595   1.5666 1.340871 2.628755 
1 1 1   30   16   19 o   5.8185   1.2808   42.256   15.911   32.175   32.174   45.520   18.306   5.3740   2.0879   6.2631   1.4842 -0.8890944 2.561670 
1 1 1   30   16   20 o   4.2892   1.0994   17.256   14.694 -24.8135   28.460   32.547   17.158   3.3111   1.5746   5.2673   1.5349 -1.956143 2.198872 
1 1 1   30   16   21 o   3.4471   1.1113  -5.3038   14.262   2.9821   29.488  -7.8337   16.294   4.0947   1.8145   2.7996   1.2837 1.295179 2.222683 
1 1 1   30   16   22 o   4.5830   1.2717   19.621   14.968   31.360   30.725   15.968   17.139   5.1569   2.0297   4.0091   1.5327 1.147799 2.543403 
1 1 1   30   16   23 o   6.6026   1.0269   52.683   13.211   44.206   19.381   60.040   18.056   5.9803   1.5922   7.2249   1.2972 -1.244572 2.053705 
1 1 1   30   16   24 o   3.7053   1.0555   11.846   12.032   14.505   17.465   9.4440   16.601   3.8700   1.5280   3.5406   1.4566 0.3293378 2.111038 
1 1 1   30   16   25 o   4.0577   1.0839   18.227   12.001   20.466   17.759   16.346   16.281   4.2084   1.5709   3.9070   1.4938 0.3014078 2.167785 
1 1 1   30   17    0 o   9.2517   1.0913   91.582   19.427   92.683   25.549   90.072   29.912   9.4330   1.3542   9.0704   1.7116 0.3625050 2.182590 
1 1 1   30   17    1 f   9.3425   1.0724   90.161   19.289   72.455   25.005  116.184   30.314   8.1562   1.5900   10.529   1.4396 -2.372629 2.144859 
1 1 1   30   17    2 o   12.483   0.8998  167.713   21.515  192.063   28.195  133.770   33.289   13.688   1.0299   11.279   1.4757 2.409008 1.799559 
1 1 1   30   17    3 f   12.843   1.5313  174.297   39.332  174.297   39.332   0.0000   0.0000   12.843   1.5313  ?   ?       ?      ? 
1 1 1   30   17    4 o   8.4286   1.5893   77.511   25.808   77.511   25.808   0.0000   0.0000   8.4286   1.5893  ?   ?       ?      ? 
1 1 1   30   17    5 o   10.648   1.3426  118.551   28.590  118.551   28.590   0.0000   0.0000   10.648   1.3426  ?   ?       ?      ? 
1 1 1   30   17    6 o   3.9097   1.6529   3.9271   22.253   3.9271   22.253   0.0000   0.0000   3.9097   1.6529  ?   ?       ?      ? 
1 1 1   30   17    7 o   7.5653   1.7954   64.395   26.758   64.395   26.758   0.0000   0.0000   7.5653   1.7954  ?   ?       ?      ? 
1 1 1   30   17    8 o   7.0527   2.0292   57.327   30.161   57.327   30.161   0.0000   0.0000   7.0527   2.0292  ?   ?       ?      ? 
1 1 1   30   17    9 o   4.3841   1.8215   9.3116   26.313   0.0000   0.0000   9.3116   26.313  ?   ?    4.3841   1.8215      ?      ? 
1 1 1   30   17   10 f   8.2413   1.3660   78.879   22.112   72.520   32.664   84.258   30.044   7.8618   2.0545   8.6207   1.8006 -0.7589717 2.731915 
1 1 1   30   17   11 o   7.7478   1.3977   70.019   21.679   69.798   32.072   70.205   29.418   7.7031   2.0469   7.7925   1.9038 -0.8942890E-01 2.795411 
1 1 1   30   17   12 o   5.7889   1.4276   36.497   21.172   19.824   32.818   48.385   27.710   5.1161   2.0692   6.4618   1.9675 -1.345784 2.855281 
1 1 1   30   17   13 o   6.4799   1.4020   46.769   20.405   67.774   30.917   30.560   27.160   7.5596   2.0101   5.4001   1.9550 2.159447 2.804060 
1 1 1   30   17   14 o   4.6569   1.0916   21.316   12.344   34.114   18.518   11.081   16.559   5.4979   1.5923   3.8160   1.4937 1.681816 2.183246 
1 1 1   30   17   15 o   6.7645   1.0207   51.253   13.379   50.365   19.316   52.072   18.549   6.6887   1.4828   6.8404   1.4029 -0.1516991 2.041326 
1 1 1   30   17   16 o   6.7111   1.0460   51.269   13.674   45.759   19.673   56.421   19.021   6.3098   1.5662   7.1123   1.3870 -0.8025546 2.092088 
1 1 1   30   17   17 o   5.7176   1.1169   38.299   13.349   31.650   19.179   44.547   18.592   5.2266   1.6447   6.2086   1.5115 -0.9820433 2.233738 
1 1 1   30   17   18 o   6.9013   1.0009   53.526   13.601   69.421   20.007   39.871   18.544   7.9846   1.2529   5.8180   1.5612 2.166619 2.001740 
1 1 1   30   17   19 o   3.8048   1.0376   8.4193   12.280   24.850   17.882  -6.2426   16.892   4.6854   1.5948   2.9242   1.3279 1.761251 2.075223 
1 1 1   30   17   20 o   5.8964   1.0819   41.717   12.933   36.353   19.327   46.067   17.404   5.4912   1.6367   6.3017   1.4154 -0.8105454 2.163870 
1 1 1   30   17   21 o   6.6561   1.2781   46.821   15.895   84.423   31.830   34.329   18.346   8.0020   1.9956   5.3102   1.5974 2.691817 2.556194 
1 1 1   30   17   22 o   3.8841   1.1590  -6.6264   14.057   38.138   29.326 -19.9802   16.017   5.4016   2.0182   2.3666   1.1401 3.035008 2.318004 
1 1 1   30   17   23 o   6.2930   1.2917   46.637   15.328   68.648   31.347   39.721   17.572   6.9156   2.0897   5.6704   1.5189 1.245177 2.583431 
1 1 1   30   17   24 o   6.7006   1.2791   57.912   16.069   67.087   31.859   54.781   18.610   6.6853   2.1216   6.7159   1.4294 -0.3059673E-01 2.558187 
1 1 1   30   18    0 o   5.3181   1.3848   26.333   20.178   7.8459   33.037   37.333   25.484   4.7646   2.0141   5.8716   1.9011 -1.107012 2.769677 
1 1 1   30   18    1 o   15.271   0.9367  243.248   28.419  245.762   42.759  241.259   38.036   15.305   1.3969   15.236   1.2482 0.6873798E-01 1.873321 
1 1 1   30   18    2 o   18.465   0.8692  353.782   31.875  356.994   48.056  351.259   42.592   18.500   1.2988   18.430   1.1555 0.6958961E-01 1.738437 
1 1 1   30   18    3 o   16.104   1.3664  271.955   44.010  271.955   44.010   0.0000   0.0000   16.104   1.3664  ?   ?       ?      ? 
1 1 1   30   18    4 o   11.047   1.3589  128.077   30.024  128.077   30.024   0.0000   0.0000   11.047   1.3589  ?   ?       ?      ? 
1 1 1   30   18    5 o   2.3940   1.1576 -25.7262   16.895 -25.7262   16.895   0.0000   0.0000   2.3940   1.1576  ?   ?       ?      ? 
1 1 1   30   18    6 o   4.6456   1.6516   21.174   19.289   21.174   19.289   0.0000   0.0000   4.6456   1.6516  ?   ?       ?      ? 
1 1 1   30   18    7 o   8.3339   1.3033   73.079   21.723   73.079   21.723   0.0000   0.0000   8.3339   1.3033  ?   ?       ?      ? 
1 1 1   30   18    8 o   4.3686   1.6844   15.675   20.816   15.675   20.816   0.0000   0.0000   4.3686   1.6844  ?   ?       ?      ? 
1 1 1   30   18    9 o   6.4152   1.4514   47.504   21.033   43.203   32.524   50.596   27.576   6.2127   2.1495   6.6176   1.9508 -0.4049001 2.902742 
1 1 1   30   18   10 o   4.7227   1.3025   14.432   19.379  -8.7013   28.861   33.425   26.151   3.8846   1.7526   5.5607   1.9272 -1.676088 2.604927 
1 1 1   30   18   11 o   4.9328   1.3531   19.070   19.471   33.422   29.035   7.3406   26.249   5.6034   2.0225   4.2623   1.7982 1.341158 2.706290 
1 1 1   30   18   12 o   4.2204   1.2686   4.4662   18.856   15.461   28.068  -4.5768   25.455   4.6866   1.9071   3.7542   1.6734 0.9324274 2.537168 
1 1 1   30   18   13 o   4.9545   1.3064   20.130   19.720 -10.0452   30.546   41.695   25.823   3.9187   1.7819   5.9904   1.9110 -2.071674 2.612875 
1 1 1   30   18   14 o   4.0475   1.0683   13.588   12.148   23.220   17.235   4.0768   17.126   4.6453   1.5657   3.4498   1.4538 1.195498 2.136574 
1 1 1   30   18   15 o   7.0810   0.9945   55.567   13.532   64.756   20.411   48.361   18.076   7.6170   1.3911   6.5450   1.4216 1.071930 1.988972 
1 1 1   30   18   16 o   3.1634   0.9653  -2.0910   11.490   9.9470   17.295 -11.6025   15.374   3.7321   1.5047   2.5946   1.2096 1.137489 1.930634 
1 1 1   30   18   17 o   7.6345   0.9481   67.539   13.608   44.252   19.663   88.940   18.850   6.1113   1.5926   9.1578   1.0292 -3.046484 1.896237 
1 1 1   30   18   18 o   3.9030   1.0703   13.374   12.141   7.6964   18.058   18.058   16.401   3.6356   1.5096   4.1704   1.5178 -0.5347307 2.140694 
1 1 1   30   18   19 o   7.9370   0.8852   69.702   13.649   80.531   19.873   60.031   18.780   8.6147   1.1534   7.2593   1.3430 1.355452 1.770313 
1 1 1   30   18   20 o   4.1543   1.0978   17.850   12.505   11.878   18.064   23.346   17.329   3.8062   1.5367   4.5024   1.5683 -0.6961713 2.195684 
1 1 1   30   18   21 o   4.0308   1.0791   15.160   12.469   26.083   18.081   5.2557   17.218   4.6712   1.6034   3.3905   1.4445 1.280668 2.158116 
1 1 1   30   18   22 o   4.3071   1.0874   20.182   12.272   31.067   18.080   10.883   16.710   4.9872   1.5999   3.6269   1.4732 1.360292 2.174840 
1 1 1   30   18   23 o   3.2939   0.9893   2.2466   11.976   15.657   17.496  -9.5750   16.427   3.9051   1.5333   2.6827   1.2506 1.222391 1.978617 
1 1 1   30   19    0 o   5.7266   2.1457   31.593   33.192   31.593   33.192   0.0000   0.0000   5.7266   2.1457  ?   ?       ?      ? 
1 1 1   30   19    1 o   9.3326   1.3122   99.715   21.178  103.116   24.743   90.397   40.954   9.9434   1.2442   8.7217   2.3108 1.221665 2.624484 
1 1 1   30   19    2 o   17.263   0.8823  319.593   26.986  330.668   31.937  291.949   50.457   17.982   0.8880   16.545   1.5249 1.437826 1.764605 
1 1 1   30   19    3 o   15.229   0.9674  238.367   29.465  238.367   29.465   0.0000   0.0000   15.229   0.9674  ?   ?       ?      ? 
1 1 1   30   19    4 o   7.3894   2.0278   63.600   30.875   63.600   30.875   0.0000   0.0000   7.3894   2.0278  ?   ?       ?      ? 
1 1 1   30   19    5 o   17.361   1.2475  316.169   43.318  316.169   43.318   0.0000   0.0000   17.361   1.2475  ?   ?       ?      ? 
1 1 1   30   19    6 o   5.3705   2.0094   28.112   29.091   28.112   29.091   0.0000   0.0000   5.3705   2.0094  ?   ?       ?      ? 
1 1 1   30   19    7 o   4.5724   1.6302   20.655   18.806   20.655   18.806   0.0000   0.0000   4.5724   1.6302  ?   ?       ?      ? 
1 1 1   30   19    8 o   4.8227   1.6869   23.915   20.058   23.915   20.058   0.0000   0.0000   4.8227   1.6869  ?   ?       ?      ? 
1 1 1   30   19    9 o   7.9746   1.2552   76.192   21.121   33.665   30.941  113.295   28.901   5.6596   2.0809   10.290   1.4044 -4.629933 2.510459 
1 1 1   30   19   10 o   8.2196   1.3645   77.028   22.227  105.520   34.116   56.015   29.298   9.5681   1.8497   6.8710   2.0066 2.697062 2.729094 
1 1 1   30   19   11 o   5.2964   1.4026   26.829   19.986   39.106   31.069   18.162   26.104   5.8909   2.0959   4.7019   1.8644 1.189074 2.805104 
1 1 1   30   19   12 o   5.2923   1.3870   25.952   19.818   44.959   30.881   12.643   25.841   6.1673   2.0957   4.4174   1.8173 1.749888 2.773938 
1 1 1   30   19   13 o   4.5639   1.2182   20.386   14.545   12.341   28.081   23.335   17.004   4.4925   1.8754   4.6354   1.5552 -0.1428514 2.436303 
1 1 1   30   19   14 o   4.8963   0.9583   25.616   12.340  -4.7081   18.759   48.746   16.383   3.1716   1.4235   6.6211   1.2835 -3.449566 1.916697 
1 1 1   30   19   15 o   5.6705   0.9834   36.523   12.685   13.074   18.120   59.058   17.764   3.9483   1.5572   7.3927   1.2014 -3.444393 1.966811 
1 1 1   30   19   16 f   4.2670   0.9596   13.882   12.064 -14.3191   17.526   39.273   16.630   2.7101   1.2725   5.8240   1.4366 -3.113895 1.919165 
1 1 1   30   19   17 o   4.8380   1.0723   25.282   12.624   41.908   18.248   10.024   17.482   5.9580   1.5250   3.7181   1.5080 2.239929 2.144675 
1 1 1   30   19   18 o   6.8584   0.9898   55.149   13.245   42.877   19.504   65.651   18.044   5.9519   1.6028   7.7649   1.1619 -1.812998 1.979614 
1 1 1   30   19   19 o   5.6944   0.9640   38.725   12.824   10.341   18.678   64.039   17.639   3.7495   1.5441   7.6393   1.1545 -3.889821 1.927948 
1 1 1   30   19   20 o   4.8500   1.0705   26.838   12.755   44.071   18.228   10.306   17.854   6.0170   1.5155   3.6830   1.5123 2.333989 2.141023 
1 1 1   30   19   21 o   3.9932   1.0710   14.324   12.761   0.5181   17.941   28.460   18.155   3.1980   1.4163   4.7883   1.6070 -1.590300 2.142029 
1 1 1   30   19   22 o   4.8111   1.1259   28.303   13.701   42.745   19.137   13.117   19.624   5.7744   1.6012   3.8477   1.5834 1.926764 2.251883 
1 1 1   30   20    0 o   3.9244   1.6465   5.5984   21.807   5.5984   21.807   0.0000   0.0000   3.9244   1.6465  ?   ?       ?      ? 
1 1 1   30   20    1 o   6.0147   1.7610   40.770   22.540   40.770   22.540   0.0000   0.0000   6.0147   1.7610  ?   ?       ?      ? 
1 1 1   30   20    2 o   4.8370   1.7691   22.625   22.320   22.625   22.320   0.0000   0.0000   4.8370   1.7691  ?   ?       ?      ? 
1 1 1   30   20    3 o   8.3361   1.4917   76.238   23.958   76.238   23.958   0.0000   0.0000   8.3361   1.4917  ?   ?       ?      ? 
1 1 1   30   20    4 o   7.3850   1.3981   59.605   19.893   59.605   19.893   0.0000   0.0000   7.3850   1.3981  ?   ?       ?      ? 
1 1 1   30   20    5 o   4.4998   1.6065   19.964   18.270   19.964   18.270   0.0000   0.0000   4.4998   1.6065  ?   ?       ?      ? 
1 1 1   30   20    6 o   15.775   0.8725  255.467   27.527  255.467   27.527   0.0000   0.0000   15.775   0.8725  ?   ?       ?      ? 
1 1 1   30   20    7 f   10.183   1.1001  108.231   22.404  108.231   22.404   0.0000   0.0000   10.183   1.1001  ?   ?       ?      ? 
1 1 1   30   20    8 o   7.7759   1.5015   67.316   22.506   67.316   22.506   0.0000   0.0000   7.7759   1.5015  ?   ?       ?      ? 
1 1 1   30   20    9 o   6.5374   1.6043   50.482   25.107   48.069   31.822   54.461   40.862   6.3660   2.1276   6.7087   2.4018 -0.3427386 3.208644 
1 1 1   30   20   10 f   7.2393   1.4917   67.031   24.921   89.093   32.254   34.352   39.255   8.6738   1.9109   5.8048   2.2912 2.868996 2.983422 
1 1 1   30   20   11 o   8.0736   1.3625   78.109   21.555   80.327   32.763   76.416   28.622   8.1066   2.0263   8.0406   1.8220 0.6602001E-01 2.724998 
1 1 1   30   20   12 o   10.177   1.1875  120.669   23.045  105.505   34.643  132.706   30.865   9.3543   1.9161   10.999   1.4031 -1.644594 2.374927 
1 1 1   30   20   13 o   9.9922   1.0072  111.961   17.452  110.563   32.510  112.526   20.685   9.6557   1.7478   10.329   1.0013 -0.6730270 2.014313 
1 1 1   30   20   14 o   6.9593   0.9749   53.907   13.284   79.571   19.899   33.274   17.842   8.5971   1.1573   5.3216   1.5693 3.275526 1.949858 
1 1 1   30   20   15 o   9.8158   0.7334  102.479   14.393  102.546   20.608  102.415   20.110   9.8115   1.0502   9.8201   1.0239 -0.8594513E-02 1.466739 
1 1 1   30   20   16 o   4.4136   1.1088   21.432   12.285   20.016   18.336   22.585   16.549   4.3461   1.6013   4.4810   1.5341 -0.1349130 2.217564 
1 1 1   30   20   17 o   5.1475   1.1214   31.445   13.390   18.781   18.979   43.995   18.893   4.2561   1.6163   6.0388   1.5550 -1.782684 2.242833 
1 1 1   30   20   18 o   5.1865   1.1515   33.271   13.339   35.344   18.098   30.806   19.737   5.3648   1.5801   5.0082   1.6756 0.3565063 2.303073 
1 1 1   30   20   19 o   6.9872   1.0327   49.540   15.620   14.260   19.434  113.937   26.255   3.9615   1.5958   10.013   1.3111 -6.051387 2.065315 
1 1 1   30   20   20 f   4.8051   1.2342   28.937   15.070   29.104   18.930   28.648   24.902   4.8134   1.6408   4.7969   1.8443 0.1655054E-01 2.468493 
1 1 1   30   21    0 f   4.3806   1.2811   10.665   18.187   19.654   21.159 -14.7606   35.586   4.6034   1.7154   4.1578   1.9031 0.4455190 2.562133 
1 1 1   30   21    1 o   11.474   1.2045  152.814   22.601  160.676   26.351  130.936   43.958   12.441   1.0591   10.508   2.1637 1.932817 2.409006 
1 1 1   30   21    2 o   4.6530   1.3566   13.562   18.880   13.802   22.241   12.943   35.716   4.3272   1.7193   4.9788   2.0989 -0.6516585 2.713180 
1 1 1   30   21    3 o   19.101   0.8795  374.893   33.599  374.893   33.599   0.0000   0.0000   19.101   0.8795  ?   ?       ?      ? 
1 1 1   30   21    4 o   11.681   0.9701  141.124   22.662  141.124   22.662   0.0000   0.0000   11.681   0.9701  ?   ?       ?      ? 
1 1 1   30   21    5 o   11.366   1.0077  134.122   22.906  134.122   22.906   0.0000   0.0000   11.366   1.0077  ?   ?       ?      ? 
1 1 1   30   21    6 o   5.4063   1.6210   32.975   18.916   32.975   18.916   0.0000   0.0000   5.4063   1.6210  ?   ?       ?      ? 
1 1 1   30   21    7 o   2.4392   1.1764 -24.0779   17.163 -24.0779   17.163   0.0000   0.0000   2.4392   1.1764  ?   ?       ?      ? 
1 1 1   30   21    8 o   8.9478   1.2297   85.246   22.006   85.246   22.006   0.0000   0.0000   8.9478   1.2297  ?   ?       ?      ? 
1 1 1   30   21    9 o   7.7903   2.0446   74.773   32.258   74.773   32.258   0.0000   0.0000   7.7903   2.0446  ?   ?       ?      ? 
1 1 1   30   21   10 o   4.4037   1.8808   9.4094   29.317   9.4094   29.317   0.0000   0.0000   4.4037   1.8808  ?   ?       ?      ? 
1 1 1   30   21   11 o   7.4796   2.0548   71.360   31.683   71.360   31.683   0.0000   0.0000   7.4796   2.0548  ?   ?       ?      ? 
1 1 1   30   21   12 o   6.1822   1.3536   48.654   20.020   25.278   30.744   65.864   26.380   5.0295   2.0138   7.3348   1.8094 -2.305394 2.707291 
1 1 1   30   21   13 o   8.2103   1.1912   78.974   18.260   85.708   30.637   75.264   22.740   8.3171   1.8853   8.1035   1.4567 0.2135944 2.382491 
1 1 1   30   21   14 o   11.848   0.7374  152.180   17.133  172.156   23.279  128.575   25.306   12.800   0.9094   10.897   1.1611 1.902833 1.474832 
1 1 1   30   21   15 o   9.4250   1.1134   83.190   17.900   64.733   20.081  154.577   39.493   7.5007   1.3898   11.349   1.7399 -3.848632 2.226806 
1 1 1   30   21   16 o   6.4847   1.4093   45.446   17.243   35.040   19.401   84.573   37.620   5.3287   1.6505   7.6407   2.2849 -2.312004 2.818682 
1 1 1   30   21   17 o   3.8686   1.2222   4.0013   15.824   2.7598   17.653   9.0782   35.697   3.3041   1.4356   4.4331   1.9785 -1.128955 2.444415 
1 1 1   30   21   18 o   4.9991   1.1621   32.372   14.499   41.579   17.986   15.287   24.501   5.8049   1.5283   4.1933   1.7512 1.611585 2.324280 
1 1 1   30   21   19 o   2.2417   0.7835 -32.3889   12.391 -35.5942   16.166 -27.8248   19.291   2.0262   1.0087   2.4573   1.1993 -0.4311230 1.567083 
1 1 1   30   22    0 o   10.205   1.1974  122.878   20.069  129.997   23.395  103.043   39.051   11.174   1.0468   9.2354   2.1538 1.938898 2.394699 
1 1 1   30   22    1 o   13.606   0.9454  200.851   23.032  205.433   27.383  189.768   42.586   14.081   0.9723   13.132   1.6215 0.9492235 1.890717 
1 1 1   30   22    2 f   6.1376   1.7185   43.413   21.933   43.413   21.933   0.0000   0.0000   6.1376   1.7185  ?   ?       ?      ? 
1 1 1   30   22    3 o   6.6567   1.6901   51.137   22.542   51.137   22.542   0.0000   0.0000   6.6567   1.6901  ?   ?       ?      ? 
1 1 1   30   22    4 o   9.8232   1.0465  100.881   20.559  100.881   20.559   0.0000   0.0000   9.8232   1.0465  ?   ?       ?      ? 
1 1 1   30   22    5 o   3.4061   1.4228   4.7130   16.180   4.7130   16.180   0.0000   0.0000   3.4061   1.4228  ?   ?       ?      ? 
1 1 1   30   22    6 o   4.2324   1.5482   17.579   17.097   17.579   17.097   0.0000   0.0000   4.2324   1.5482  ?   ?       ?      ? 
1 1 1   30   22    7 o   8.7788   1.1608   82.070   20.381   82.070   20.381   0.0000   0.0000   8.7788   1.1608  ?   ?       ?      ? 
1 1 1   30   22    8 o   12.067   1.4371  161.344   34.684  161.344   34.684   0.0000   0.0000   12.067   1.4371  ?   ?       ?      ? 
1 1 1   30   22    9 o   4.8180   1.3451   17.033   21.768   41.526   28.475 -17.4102   33.767   5.8098   2.0112   3.8262   1.7868 1.983565 2.690217 
1 1 1   30   22   10 o   5.4634   2.0371   35.113   29.846   35.113   29.846   0.0000   0.0000   5.4634   2.0371  ?   ?       ?      ? 
1 1 1   30   22   11 o   2.8267   1.3816 -39.8549   25.878 -39.8549   25.878   0.0000   0.0000   2.8267   1.3816  ?   ?       ?      ? 
1 1 1   30   22   12 o   9.8290   1.7826  117.070   33.752  117.070   33.752   0.0000   0.0000   9.8290   1.7826  ?   ?       ?      ? 
1 1 1   30   22   13 o   5.5599   1.5295   36.883   17.541   36.883   17.541   0.0000   0.0000   5.5599   1.5295  ?   ?       ?      ? 
1 1 1   30   22   14 o   3.8492   1.5140   13.455   17.085   13.455   17.085   0.0000   0.0000   3.8492   1.5140  ?   ?       ?      ? 
1 1 1   30   22   15 o   2.7061   1.2603 -10.4871   16.619 -10.4871   16.619   0.0000   0.0000   2.7061   1.2603  ?   ?       ?      ? 
1 1 1   30   22   16 o   5.5969   1.5415   38.595   17.804   38.595   17.804   0.0000   0.0000   5.5969   1.5415  ?   ?       ?      ? 
1 1 1   30   22   17 o   4.3123   1.2222   19.265   14.826   18.664   17.314   20.919   28.707   4.1057   1.5475   4.5190   1.8921 -0.4133415 2.444334 
1 1 1   30   22   18 f   2.9882   0.9751  -8.8466   14.067   3.3375   16.419 -42.4698   27.276   3.1927   1.3858   2.7836   1.3721 0.4090867 1.950182 
1 1 1   30   23    0 o   6.1619   1.3881   37.364   17.842   25.956   20.860   68.462   34.441   4.9158   1.7202   7.4080   2.1791 -2.492170 2.776280 
1 1 1   30   23    1 o   5.0009   1.3715   13.779   18.118   1.4147   21.027   49.415   35.697   3.6219   1.5702   6.3798   2.2491 -2.757928 2.742964 
1 1 1   30   23    2 o   4.2727   1.6683   15.613   20.619   15.613   20.619   0.0000   0.0000   4.2727   1.6683  ?   ?       ?      ? 
1 1 1   30   23    3 o   7.2627   1.5873   60.770   22.413   60.770   22.413   0.0000   0.0000   7.2627   1.5873  ?   ?       ?      ? 
1 1 1   30   23    4 o   9.7975   1.0559  101.353   20.691  101.353   20.691   0.0000   0.0000   9.7975   1.0559  ?   ?       ?      ? 
1 1 1   30   23    5 o   12.736   0.9117  169.378   23.223  169.378   23.223   0.0000   0.0000   12.736   0.9117  ?   ?       ?      ? 
1 1 1   30   23    6 o   5.8622   1.5412   40.269   18.309   40.269   18.309   0.0000   0.0000   5.8622   1.5412  ?   ?       ?      ? 
1 1 1   30   23    7 o   3.9447   1.5545   13.175   18.044   13.175   18.044   0.0000   0.0000   3.9447   1.5545  ?   ?       ?      ? 
1 1 1   30   23    8 o   5.6147   1.5075   35.476   23.132   24.887   29.893   51.280   36.521   4.9780   1.9884   6.2513   2.2664 -1.273318 3.015014 
1 1 1   30   23    9 o   6.5171   1.4647   53.544   22.231   35.147   30.110   75.589   32.960   5.4410   2.0427   7.5932   2.0999 -2.152267 2.929494 
1 1 1   30   23   10 o   4.2589   1.3063   7.4402   20.994   16.846   27.497  -5.7048   32.506   4.5170   1.8681   4.0007   1.8265 0.5162764 2.612670 
1 1 1   30   23   11 o   9.2304   1.3306  105.864   24.181   75.214   32.934  141.712   35.617   7.4729   2.1106   10.988   1.6207 -3.515110 2.661110 
1 1 1   30   23   12 o   5.9911   1.3612   45.909   21.749   75.349   29.318   9.8805   32.434   7.6003   1.9263   4.3820   1.9239 3.218356 2.722461 
1 1 1   30   23   13 f   3.3145   1.0264   1.8775   12.824   1.9266   16.763   1.8082   19.912   3.2047   1.3956   3.4244   1.5053 -0.2196269 2.052782 
1 1 1   30   23   14 o   3.5329   1.0461   6.4996   13.023   15.176   16.848  -6.3837   20.529   3.9099   1.5132   3.1558   1.4448 0.7540128 2.092183 
1 1 1   30   23   15 f   3.0969   0.9842  -3.5594   12.637  -9.6049   16.591   4.7943   19.503   2.7108   1.2614   3.4831   1.5111 -0.7722528 1.968379 
1 1 1   30   23   16 o   3.2241   1.0034   1.1704   12.830   7.8110   16.708  -8.3746   20.031   3.4340   1.4409   3.0142   1.3968 0.4198203 2.006855 
1 1 1   30   24    0 o   10.349   1.0261  101.463   19.300   78.862   22.308  168.739   38.488   8.4962   1.3128   12.201   1.5773 -3.704792 2.052118 
1 1 1   30   24    1 o   10.199   1.2381  133.639   20.509  146.941   24.036   98.033   39.325   11.790   1.0193   8.6079   2.2567 3.182288 2.476204 
1 1 1   30   24    2 o   14.195   0.9662  212.049   27.430  212.049   27.430   0.0000   0.0000   14.195   0.9662  ?   ?       ?      ? 
1 1 1   30   24    3 o   12.274   1.0515  160.141   25.813  160.141   25.813   0.0000   0.0000   12.274   1.0515  ?   ?       ?      ? 
1 1 1   30   24    4 o   5.0858   1.5271   30.119   16.780   30.119   16.780   0.0000   0.0000   5.0858   1.5271  ?   ?       ?      ? 
1 1 1   30   24    5 o   6.2091   1.4638   44.794   17.881   44.794   17.881   0.0000   0.0000   6.2091   1.4638  ?   ?       ?      ? 
1 1 1   30   24    6 o   4.3180   1.5602   19.838   17.285   19.838   17.285   0.0000   0.0000   4.3180   1.5602  ?   ?       ?      ? 
1 1 1   30   24    7 o   4.6485   1.5671   24.679   17.266   24.679   17.266   0.0000   0.0000   4.6485   1.5671  ?   ?       ?      ? 
1 1 1   30   24    8 o   6.4189   1.2642   38.761   22.114 -12.8259   29.361  106.381   33.616   3.6212   1.6827   9.2165   1.8872 -5.595260 2.528397 
1 1 1   30   24    9 o   2.9020   1.0004 -36.7347   18.779 -34.3095   25.445 -39.6361   27.831   2.8651   1.3937   2.9389   1.4357 -0.7385945E-01 2.000884 
1 1 1   30   24   10 o   5.0442   1.3181   31.002   17.390   28.305   28.852   32.540   21.794   4.9617   1.9624   5.1268   1.7603 -0.1651006 2.636228 
1 1 1   30   24   11 o   4.0113   1.1988   11.182   16.593   6.2705   25.368   14.854   21.936   3.9103   1.7095   4.1123   1.6811 -0.2020555 2.397567 
1 1 1   30   24   12 o   4.5348   1.2520   15.488   17.396   43.728   27.551  -3.2360   22.434   5.6794   1.9775   3.3903   1.5359 2.289102 2.503936 
1 1 1   30   24   13 o   4.8035   1.0467   16.054   13.890 -11.3584   17.735   59.540   22.338   2.7538   1.2889   6.8532   1.6496 -4.099416 2.093405 
1 1 1   30   24   14 o   4.3793   1.1429   22.844   13.164   23.623   17.254   21.759   20.362   4.4182   1.5629   4.3404   1.6680 0.7785177E-01 2.285796 
1 1 1   30   25    0 o   9.2297   1.2290  107.915   18.497  114.532   21.302   87.633   37.293   10.385   1.0256   8.0745   2.2339 2.310284 2.458081 
1 1 1   30   25    1 o   8.5020   1.2486   76.366   18.983   59.739   22.209  121.461   36.575   7.0969   1.6026   9.9071   1.9152 -2.810175 2.497216 
1 1 1   30   25    2 o   4.1059   1.6206   14.965   19.639   14.965   19.639   0.0000   0.0000   4.1059   1.6206  ?   ?       ?      ? 
1 1 1   30   25    3 o   3.2613   1.4470  -1.5298   18.814  -1.5298   18.814   0.0000   0.0000   3.2613   1.4470  ?   ?       ?      ? 
1 1 1   30   25    4 o   8.1860   1.1119   72.307   18.204   72.307   18.204   0.0000   0.0000   8.1860   1.1119  ?   ?       ?      ? 
1 1 1   30   25    5 f   2.7022   1.2417  -7.7933   15.355  -7.7933   15.355   0.0000   0.0000   2.7022   1.2417  ?   ?       ?      ? 
1 1 1   30   25    6 o   4.8487   1.5575   27.975   17.130   27.975   17.130   0.0000   0.0000   4.8487   1.5575  ?   ?       ?      ? 
1 1 1   30   25    7 o   4.5776   1.5623   24.555   17.163   24.555   17.163   0.0000   0.0000   4.5776   1.5623  ?   ?       ?      ? 
1 1 1   30   25    8 o   5.2816   1.3952   34.745   21.206   50.074   28.144   14.613   32.254   6.0705   1.9997   4.4927   1.9462 1.577842 2.790415 
1 1 1   30   25    9 f   9.2679   1.0864  104.029   17.088   97.021   32.203  106.775   20.160   8.5936   1.9218   9.9422   1.0138 -1.348589 2.172869 
1 1 1   30   25   10 o   3.5656   1.1176   1.7941   15.996 -11.4200   26.772   9.1302   19.948   3.4139   1.5931   3.7174   1.5679 -0.3035350 2.235253 
1 1 1   30   25   11 o   6.5050   1.3482   59.370   18.666   53.470   31.154   62.674   23.315   6.0269   2.1027   6.9830   1.6881 -0.9561377 2.696420 
1 1 1   30   25   12 o   5.1132   1.1815   31.936   17.761  -8.7040   28.162   58.776   22.887   3.5164   1.6386   6.7101   1.7026 -3.193682 2.363041 
1 1 1   30   26    0 o   4.1450   1.2512   2.2628   14.555  -5.1993   16.087   35.933   34.172   2.8665   1.2995   5.4234   2.1386 -2.556879 2.502454 
1 1 1   30   26    1 o   6.8824   1.1691   70.315   18.278   91.090   21.439   15.036   34.972   9.1133   1.1763   4.6515   2.0208 4.461790 2.338191 
1 1 1   30   26    2 o   10.162   1.1295  112.732   22.956  112.732   22.956   0.0000   0.0000   10.162   1.1295  ?   ?       ?      ? 
1 1 1   30   26    3 o   3.6300   1.5417   7.0011   19.499   7.0011   19.499   0.0000   0.0000   3.6300   1.5417  ?   ?       ?      ? 
1 1 1   30   26    4 o   3.8663   1.4857   14.707   16.155   14.707   16.155   0.0000   0.0000   3.8663   1.4857  ?   ?       ?      ? 
1 1 1   30   26    5 o   5.5456   1.5397   37.664   17.683   37.664   17.683   0.0000   0.0000   5.5456   1.5397  ?   ?       ?      ? 
1 1 1   30   26    6 o   5.8624   1.5449   42.280   18.369   42.280   18.369   0.0000   0.0000   5.8624   1.5449  ?   ?       ?      ? 
1 1 1   30   26    7 o   3.7365   1.4701   13.125   16.115   13.125   16.115   0.0000   0.0000   3.7365   1.4701  ?   ?       ?      ? 
1 1 1   30   26    8 o   5.2715   1.2382   32.232   13.696   48.278   27.388   26.880   15.816   5.8583   1.9737   4.6847   1.4957 1.173566 2.476419 
1 1 1   30   26    9 o   3.9102   1.1378   4.6871   13.122   34.933   26.143  -5.4993   15.172   5.1027   1.9058   2.7177   1.2435 2.384988 2.275565 
1 1 1   30   27    0 o   4.2729   0.9993   19.597   12.282   35.607   15.435  -8.0338   20.277   5.4605   1.4052   3.0853   1.4211 2.375214 1.998530 
1 1 1   30   27    1 o   5.1611   1.3441   33.457   17.199   34.020   19.871   31.776   34.339   5.1988   1.6783   5.1234   2.0999 0.7545900E-01 2.688121 
1 1 1   30   27    2 o   4.6893   1.6877   26.597   20.201   26.597   20.201   0.0000   0.0000   4.6893   1.6877  ?   ?       ?      ? 
1 1 1   30   27    3 o   8.8567   1.2425   88.627   22.008   88.627   22.008   0.0000   0.0000   8.8567   1.2425  ?   ?       ?      ? 
1 1 1   30   27    4 o   3.9727   1.5111   16.894   16.605   16.894   16.605   0.0000   0.0000   3.9727   1.5111  ?   ?       ?      ? 
1 1 1   30   27    5 o   3.8440   1.4921   15.155   16.421   15.155   16.421   0.0000   0.0000   3.8440   1.4921  ?   ?       ?      ? 
1 1 1   30   27    6 o   4.8881   1.1669   32.130   14.308   38.744   16.706   13.918   27.721   5.5871   1.4738   4.1890   1.8095 1.398107 2.333706 
1 1 1   30   28    0 o   5.6899   1.0653   37.374   13.005   20.091   16.733   63.734   20.666   4.1668   1.5306   7.2129   1.4821 -3.046087 2.130560 
1 1 1   30   28    1 o   4.4178   1.1265   20.259   13.992   3.6748   19.217   38.969   20.412   3.3916   1.4852   5.4439   1.6941 -2.052283 2.252951 
1 1 1   31    0    0 o   23.333   1.0655  551.793   49.487  551.793   49.487   0.0000   0.0000   23.333   1.0655   23.333   1.0655 -0.000000 0.000000 
1 1 1   31    0    1 o   6.8956   2.1065   60.187   25.381   60.187   25.381   0.0000   0.0000   6.8956   2.1065   6.8956   2.1065 -0.000000 0.000000 
1 1 1   31    0    2 o   2.3876   1.6050  -8.4898   21.780  -8.4898   21.780   0.0000   0.0000   2.3876   1.6050   2.3876   1.6050 -0.000000 0.000000 
1 1 1   31    0    3 o   3.7457   2.0950   19.760   23.508   19.760   23.508   0.0000   0.0000   3.7457   2.0950   3.7457   2.0950 -0.000000 0.000000 
1 1 1   31    0    4 o   10.252   1.4859  112.889   28.604  112.889   28.604   0.0000   0.0000   10.252   1.4859   10.252   1.4859 -0.000000 0.000000 
1 1 1   31    0    5 o   9.0919   1.7185   92.339   27.993   92.339   27.993   0.0000   0.0000   9.0919   1.7185   9.0919   1.7185 -0.000000 0.000000 
1 1 1   31    0    6 o   20.382   1.1844  423.711   47.906   0.0000   0.0000  423.711   47.906   20.382   1.1844   20.382   1.1844 -0.000000 0.000000 
1 1 1   31    0    7 o   13.758   1.3763  197.474   37.000   0.0000   0.0000  197.474   37.000   13.758   1.3763   13.758   1.3763 -0.000000 0.000000 
1 1 1   31    0    8 o   13.653   1.3853  194.740   36.933   0.0000   0.0000  194.740   36.933   13.653   1.3853   13.653   1.3853 -0.000000 0.000000 
1 1 1   31    0    9 o   21.419   1.1870  468.004   50.489   0.0000   0.0000  468.004   50.489   21.419   1.1870   21.419   1.1870 -0.000000 0.000000 
1 1 1   31    0   10 o   3.0497   1.9251   4.9376   24.994   0.0000   0.0000   4.9376   24.994   3.0497   1.9251   3.0497   1.9251 -0.000000 0.000000 
1 1 1   31    0   11 o   2.7849   1.8375  -4.4294   26.362   0.0000   0.0000  -4.4294   26.362   2.7849   1.8375   2.7849   1.8375 -0.000000 0.000000 
1 1 1   31    0   12 o   4.1140   2.2952   24.617   28.134   0.0000   0.0000   24.617   28.134   4.1140   2.2952   4.1140   2.2952 -0.000000 0.000000 
1 1 1   31    0   13 o   3.8315   1.4378   12.353   19.013   41.051   25.850 -21.4732   28.065   5.2289   2.3305   2.4341   1.6846 -0.000000 0.000000 
1 1 1   31    0   14 o   6.4633   1.6893   57.689   20.390   49.590   27.695   67.273   30.130   5.8261   2.4000   7.1005   2.3779 -0.000000 0.000000 
1 1 1   31    0   15 o   11.875   1.0702  152.124   23.971  163.098   32.875  139.665   35.029   12.428   1.3645   11.322   1.6490 -0.000000 0.000000 
1 1 1   31    0   16 o   2.4219   1.1697 -14.0840   17.559 -18.0704   23.736  -9.2652   26.096   2.2373   1.5486   2.6065   1.7535 -0.000000 0.000000 
1 1 1   31    0   17 f   3.0886   1.3530  -0.7988   17.890 -20.3804   24.066   23.390   26.747   2.2033   1.5330   3.9739   2.2299 -0.000000 0.000000 
1 1 1   31    0   18 o   6.4534   1.5754   59.442   20.168   78.042   27.493   37.773   29.675   8.0486   1.9720   4.8581   2.4573 -0.000000 0.000000 
1 1 1   31    0   19 o   12.598   1.0092  169.964   24.464  176.232   33.551  162.850   35.748   12.906   1.3324   12.291   1.5162 -0.000000 0.000000 
1 1 1   31    0   20 o   7.4833   1.5215   72.408   20.488   50.672   28.072   97.183   29.971   5.8034   2.4199   9.1632   1.8452 -0.000000 0.000000 
1 1 1   31    0   21 o   7.0121   1.6069   66.999   20.268   76.219   27.999   56.850   29.377   7.8254   2.0706   6.1987   2.4578 -0.000000 0.000000 
1 1 1   31    0   22 f   10.926   1.1079  131.517   22.732  130.126   31.313  133.066   33.055   10.888   1.5233   10.963   1.6091 -0.000000 0.000000 
1 1 1   31    0   23 o   4.2798   1.5396   26.591   18.354   9.4057   25.292   45.708   26.676   3.1600   1.9697   5.3997   2.3667 -0.000000 0.000000 
1 1 1   31    0   24 o   7.5781   1.5207   76.987   20.396   93.160   28.293   59.489   29.430   8.8874   1.7971   6.2688   2.4537 -0.000000 0.000000 
1 1 1   31    0   25 o   3.6993   1.4920   21.514   17.217   18.795   23.078   24.927   25.854   3.5034   2.0271   3.8952   2.1897 -0.000000 0.000000 
1 1 1   31    0   26 o   2.7328   1.2618   0.5320   16.978  -5.5357   23.561   7.0869   24.488   2.4911   1.6730   2.9746   1.8893 -0.000000 0.000000 
1 1 1   31    0   27 o   6.8324   1.6620   74.162   22.087   86.062   27.664   53.236   36.683   8.3347   1.9049   5.3300   2.7240 -0.000000 0.000000 
1 1 1   31    0   28 o   4.7265   1.6892   40.086   19.675   38.809   25.857   41.842   30.324   4.6926   2.3088   4.7603   2.4662 -0.000000 0.000000 
1 1 1   31    0   29 o   3.2985   1.4269   14.875   17.944   8.3686   24.042   23.058   26.961   2.9318   1.8661   3.6653   2.1590 -0.000000 0.000000 
1 1 1   31    1    0 o   4.9906   1.2311   22.633   15.704   10.991   23.036   32.743   21.466   4.3743   1.7460   5.6068   1.7360 -1.232500 2.462222 
1 1 1   31    1    1 o   12.815   0.8442  167.014   21.544  189.221   31.170  146.700   29.811   13.639   1.1427   11.991   1.2431 1.648426 1.688458 
1 1 1   31    1    2 o   11.017   0.9288  124.257   20.422  114.867   28.797  133.757   28.966   10.589   1.3598   11.445   1.2655 -0.8558741 1.857553 
1 1 1   31    1    3 o   3.1046   1.0075 -21.0517   15.058 -40.7820   21.304  -1.3514   21.288   2.5381   1.2433   3.6711   1.5857 -1.132915 2.015021 
1 1 1   31    1    4 o   9.2004   1.0980   90.171   19.257  114.183   27.269   66.285   27.197   10.568   1.2901   7.8323   1.7770 2.736142 2.195923 
1 1 1   31    1    5 o   14.768   1.1751  222.226   34.709  222.226   34.709   0.0000   0.0000   14.768   1.1751  ?   ?       ?      ? 
1 1 1   31    1    6 o   14.983   0.9139  230.705   27.197  262.493   38.592  199.342   38.333   16.035   1.2033   13.930   1.3759 2.105048 1.827861 
1 1 1   31    1    7 o   4.4262   1.2670   3.6371   18.863   25.061   26.725 -17.6320   26.629   5.2940   1.9358   3.5585   1.6352 1.735527 2.534029 
1 1 1   31    1    8 o   21.385   0.8192  466.682   35.031  456.803   48.973  477.034   50.131   21.154   1.1575   21.616   1.1596 -0.4625816 1.638458 
1 1 1   31    1    9 o   10.199   1.1666  110.073   23.179   99.342   32.738  120.859   32.822   9.5998   1.7704   10.798   1.5198 -1.198071 2.333264 
1 1 1   31    1   10 o   22.977   0.8299  539.952   38.123  523.116   53.871  556.842   53.956   22.610   1.1913   23.343   1.1557 -0.7330818 1.659777 
1 1 1   31    1   11 o   13.598   0.9841  193.186   26.192  148.110   36.867  239.127   37.219   11.927   1.5455   15.270   1.2187 -3.342478 1.968209 
1 1 1   31    1   12 o   11.238   1.1260  134.603   24.227  106.095   34.074  163.750   34.453   9.8905   1.7884   12.585   1.3688 -2.694919 2.252082 
1 1 1   31    1   13 o   15.689   0.6096  249.714   19.110  236.960   26.927  262.657   27.127   15.280   0.8811   16.097   0.8426 -0.8173027 1.219130 
1 1 1   31    1   14 o   13.538   0.6474  187.165   17.417  211.897   24.704  162.725   24.558   14.445   0.8551   12.630   0.9722 1.814721 1.294764 
1 1 1   31    1   15 o   5.9862   1.1322   39.268   13.952   32.328   19.711   46.236   19.751   5.4719   1.6579   6.5004   1.5424 -1.028468 2.264436 
1 1 1   31    1   16 o   6.6755   1.0454   48.458   14.030   33.578   19.883   63.214   19.799   5.5541   1.6611   7.7968   1.2697 -2.242685 2.090830 
1 1 1   31    1   17 o   3.9104   1.0734   7.4879   12.751  -4.3987   17.247   21.819   18.937   3.1263   1.3864   4.6946   1.6392 -1.568232 2.146896 
1 1 1   31    1   18 o   7.4563   0.9818   61.394   14.024   41.846   20.116   79.880   19.562   6.1305   1.6172   8.7821   1.1137 -2.651597 1.963639 
1 1 1   31    1   19 o   6.9447   1.0470   53.307   14.109   58.903   19.931   47.687   19.974   7.3458   1.4078   6.5437   1.5501 0.8020525 2.093979 
1 1 1   31    1   20 o   3.7781   1.0770   7.3353   12.947   15.565   17.948  -1.5924   18.694   4.2020   1.5772   3.3543   1.4669 0.8477166 2.153922 
1 1 1   31    1   21 o   4.0762   1.0920   13.414   12.451   20.493   18.086   7.0378   17.166   4.5171   1.6000   3.6354   1.4867 0.8816810 2.184076 
1 1 1   31    1   22 o   4.1331   1.0996   14.386   12.719   6.4955   18.043   22.181   17.933   3.6572   1.5130   4.6089   1.5960 -0.9516656 2.199142 
1 1 1   31    1   23 o   3.9236   1.0336   8.4612   12.531 -10.5328   17.725   27.438   17.717   2.8876   1.3296   4.9595   1.5830 -2.071892 2.067289 
1 1 1   31    1   24 o   8.8024   0.8312   84.120   14.338  100.261   20.028   67.152   20.536   9.7503   1.0271   7.8545   1.3073 1.895795 1.662458 
1 1 1   31    1   25 o   6.2826   0.9600   44.986   13.019   15.346   18.039   77.211   18.809   4.0714   1.5685   8.4938   1.1072 -4.422409 1.919949 
1 1 1   31    1   26 o   4.2187   1.1065   18.299   12.422   18.392   17.534   18.206   17.600   4.2236   1.5640   4.2139   1.5657 0.9696007E-02 2.213046 
1 1 1   31    1   27 o   3.8045   1.0506   6.5477   12.954   27.542   19.209 -10.9624   17.543   4.8200   1.6528   2.7891   1.2975 2.030886 2.101274 
1 1 1   31    1   28 o   2.6915   0.8875 -12.3572   11.908 -20.7420   16.839  -3.9695   16.841   2.4255   1.1686   2.9575   1.3361 -0.5320005 1.775075 
1 1 1   31    1   29 o   3.3350   1.0073   3.6224   12.287  -5.4525   17.333   12.789   17.421   2.9139   1.3317   3.7561   1.5117 -0.8422124 2.014549 
1 1 1   31    2    0 o   11.743   0.8943  140.912   20.978  148.116   29.589  133.632   29.746   12.052   1.2275   11.434   1.3007 0.6179886 1.788505 
1 1 1   31    2    1 o   5.9479   1.2994   37.108   17.015   36.722   23.854   37.508   24.278   5.9185   1.8297   5.9773   1.8455 -0.5880928E-01 2.598761 
1 1 1   31    2    2 o   5.5481   1.0496   26.375   15.924 -17.3168   23.334   64.458   21.785   3.2912   1.5190   7.8050   1.4489 -4.513752 2.099220 
1 1 1   31    2    3 o   11.919   0.8992  145.529   21.344  160.251   30.131  130.702   30.239   12.539   1.2015   11.299   1.3381 1.240466 1.798377 
1 1 1   31    2    4 o   19.639   0.7678  391.997   30.126  412.841   42.695  371.327   42.516   20.167   1.0586   19.111   1.1123 1.055630 1.535512 
1 1 1   31    2    5 o   19.386   1.0960  382.062   42.494  382.062   42.494   0.0000   0.0000   19.386   1.0960  ?   ?       ?      ? 
1 1 1   31    2    6 o   14.476   1.3022  214.742   37.701  214.742   37.701   0.0000   0.0000   14.476   1.3022  ?   ?       ?      ? 
1 1 1   31    2    7 o   13.964   0.9360  200.219   26.139  197.149   36.954  203.293   36.980   13.855   1.3336   14.074   1.3137 -0.2197361 1.872026 
1 1 1   31    2    8 f   9.3884   1.2209   94.081   22.333  105.247   31.428   82.689   31.743   10.070   1.5605   8.7073   1.8780 1.362252 2.441730 
1 1 1   31    2    9 o   5.1497   1.3496   21.316   18.777   33.017   27.764   11.453   25.490   5.7626   1.9864   4.5367   1.8276 1.225888 2.699233 
1 1 1   31    2   10 o   7.2966   1.3367   57.177   20.372   36.106   27.844   81.449   29.884   5.9342   1.9901   8.6590   1.7849 -2.724836 2.673299 
1 1 1   31    2   11 o   4.5967   1.2981   9.5330   18.569  -3.3106   25.114   25.024   27.581   3.8867   1.7000   5.3067   1.9623 -1.419955 2.596260 
1 1 1   31    2   12 o   3.8605   1.1843 -13.5480   18.745 -41.8082   26.404   15.169   26.617   2.9603   1.4353   4.7608   1.8842 -1.800445 2.368611 
1 1 1   31    2   13 o   4.4685   1.1391   18.050   13.050   20.740   18.729   15.510   18.195   4.6538   1.6299   4.2831   1.5918 0.3706346 2.278266 
1 1 1   31    2   14 o   16.727   0.6037  284.326   20.151  308.557   28.711  260.803   28.289   17.439   0.8232   16.015   0.8832 1.423565 1.207335 
1 1 1   31    2   15 o   19.415   0.5853  383.082   22.714  368.032   32.045  398.279   32.202   19.026   0.8421   19.804   0.8130 -0.7774448 1.170537 
1 1 1   31    2   16 o   9.7885   0.7934   99.873   15.337  114.222   21.307   84.443   22.095   10.554   1.0094   9.0225   1.2244 1.532007 1.586855 
1 1 1   31    2   17 o   3.0257   0.9466 -12.6387   12.475 -32.4512   17.586   7.4326   17.700   2.3150   1.1331   3.7364   1.5167 -1.421396 1.893203 
1 1 1   31    2   18 o   5.5873   1.1308   34.323   13.549   25.651   19.142   43.029   19.179   4.9451   1.6501   6.2296   1.5466 -1.284431 2.261580 
1 1 1   31    2   19 o   10.793   0.7528  120.807   16.082   99.776   22.353  143.370   23.154   9.7894   1.1417   11.796   0.9814 -2.006296 1.505558 
1 1 1   31    2   20 o   4.5157   1.1469   19.619   13.273   24.183   19.087   15.346   18.470   4.8164   1.6476   4.2150   1.5960 0.6013432 2.293807 
1 1 1   31    2   21 o   5.9209   0.9797   37.975   13.438   7.8588   19.075   67.645   18.933   3.8161   1.5647   8.0257   1.1796 -4.209608 1.959467 
1 1 1   31    2   22 o   9.8462   0.7839  101.676   15.384  112.717   22.023   91.155   21.498   10.388   1.0600   9.3045   1.1552 1.083435 1.567884 
1 1 1   31    2   23 o   3.2836   1.0000   0.0621   12.164  -7.2120   17.348   7.0961   17.060   2.9701   1.3476   3.5971   1.4778 -0.6270134 1.999992 
1 1 1   31    2   24 o   3.9719   1.0855   13.916   12.244   14.508   16.862   13.255   17.808   3.9861   1.5212   3.9577   1.5490 0.2843070E-01 2.171010 
1 1 1   31    2   25 o   4.4459   1.1172   21.178   12.589   16.900   17.794   25.466   17.813   4.1557   1.5682   4.7362   1.5918 -0.5805149 2.234469 
1 1 1   31    2   26 o   4.3519   1.0348   17.298   12.133   36.342   17.622   0.1355   16.730   5.5379   1.5369   3.1658   1.3860 2.372128 2.069544 
1 1 1   31    2   27 o   3.7177   1.0616   7.9721   12.952   20.997   18.522  -4.4910   18.118   4.3724   1.6096   3.0630   1.3846 1.309408 2.123214 
1 1 1   31    2   28 o   4.3482   1.0183   18.116   12.763  -7.3713   18.933   39.342   17.278   3.0050   1.3801   5.6914   1.4976 -2.686391 2.036558 
1 1 1   31    2   29 o   4.2311   1.1121   19.978   12.878   27.072   18.070   12.656   18.359   4.6753   1.6031   3.7870   1.5418 0.8882887 2.224179 
1 1 1   31    3    0 o   17.404   0.7731  307.872   26.850  282.204   37.726  334.220   38.222   16.659   1.1323   18.150   1.0530 -1.490763 1.546226 
1 1 1   31    3    1 o   21.205   0.7552  456.650   31.981  426.043   45.009  487.862   45.451   20.478   1.0990   21.932   1.0362 -1.454535 1.510424 
1 1 1   31    3    2 o   13.245   0.8425  178.911   22.033  217.617   31.898  143.590   30.471   14.637   1.0896   11.854   1.2853 2.783322 1.685016 
1 1 1   31    3    3 o   14.496   0.8241  213.997   23.872  203.596   33.654  224.529   33.867   14.136   1.1904   14.856   1.1398 -0.7203865 1.648134 
1 1 1   31    3    4 o   21.424   0.7595  465.982   32.517  461.218   45.005  471.186   47.035   21.315   1.0557   21.533   1.0922 -0.2178059 1.518992 
1 1 1   31    3    5 o   7.8034   1.2591   62.253   19.650   62.253   19.650   0.0000   0.0000   7.8034   1.2591  ?   ?       ?      ? 
1 1 1   31    3    6 o   3.7555   1.6752  -8.4600   25.561  -8.4600   25.561   0.0000   0.0000   3.7555   1.6752  ?   ?       ?      ? 
1 1 1   31    3    7 o   14.283   0.9259  209.374   26.447  207.171   37.251  211.613   37.555   14.207   1.3110   14.359   1.3077 -0.1524563 1.851715 
1 1 1   31    3    8 o   13.028   0.9780  175.798   25.266  200.172   35.598  151.053   35.867   13.972   1.2739   12.084   1.4841 1.888058 1.955911 
1 1 1   31    3    9 o   7.5688   1.3854   63.068   21.219   70.318   29.935   55.746   30.083   8.0078   1.8981   7.1298   2.0185 0.8780627 2.770703 
1 1 1   31    3   10 o   21.100   0.8372  455.995   35.296  476.562   49.805  435.242   50.029   21.591   1.1534   20.610   1.2137 0.9813576 1.674328 
1 1 1   31    3   11 o   7.3275   1.3998   59.235   21.075   52.401   29.521   66.338   30.097   6.9085   2.0133   7.7465   1.9453 -0.8380609 2.799577 
1 1 1   31    3   12 o   7.3619   1.3722   59.586   21.257   38.408   29.767   81.622   30.364   6.0892   2.0576   8.6345   1.8159 -2.545363 2.744316 
1 1 1   31    3   13 o   13.748   0.6477  192.320   17.790  183.748   25.304  200.699   25.017   13.438   0.9415   14.057   0.8898 -0.6191187 1.295429 
1 1 1   31    3   14 o   17.476   0.5898  310.517   20.580  329.504   29.005  291.267   29.205   18.024   0.8046   16.928   0.8626 1.095825 1.179614 
1 1 1   31    3   15 o   15.174   0.6313  235.150   19.093  256.109   26.940  213.999   27.064   15.868   0.8489   14.479   0.9346 1.388914 1.262560 
1 1 1   31    3   16 o   11.379   0.7088  132.877   16.109  135.778   22.384  129.760   23.203   11.516   0.9718   11.241   1.0320 0.2747536 1.417575 
1 1 1   31    3   17 o   5.5459   1.1327   33.579   13.298   29.797   18.408   37.707   19.233   5.2470   1.6048   5.8447   1.5990 -0.5977020 2.265467 
1 1 1   31    3   18 o   12.632   0.6814  164.081   17.195  173.162   24.331  155.019   24.304   12.991   0.9364   12.273   0.9901 0.7177372 1.362810 
1 1 1   31    3   19 o   12.700   0.6648  165.654   16.863  177.693   24.232  154.347   23.482   13.154   0.9211   12.246   0.9588 0.9079809 1.329537 
1 1 1   31    3   20 f   6.9723   1.0580   53.999   14.306   55.657   19.896   52.223   20.586   7.1045   1.4493   6.8400   1.5417 0.2645545 2.115987 
1 1 1   31    3   21 o   11.477   0.7130  136.666   16.358  134.964   23.428  138.285   22.850   11.399   1.0276   11.555   0.9887 -0.1553478 1.426021 
1 1 1   31    3   22 o   2.5725   0.8392 -28.1227   11.399 -58.0460   15.773   4.5934   16.493   1.7105   0.8691   3.4346   1.4358 -1.724100 1.678321 
1 1 1   31    3   23 o   6.7605   1.0367   51.673   13.616   49.375   19.187   54.003   19.325   6.5938   1.4900   6.9273   1.4418 -0.3335319 2.073372 
1 1 1   31    3   24 o   5.9383   1.0843   40.969   13.487   56.339   19.354   26.457   18.805   7.0359   1.4243   4.8407   1.6354 2.195176 2.168678 
1 1 1   31    3   25 o   4.0785   1.0989   15.778   12.451   17.582   17.669   13.999   17.550   4.1926   1.5666   3.9644   1.5415 0.2282453 2.197840 
1 1 1   31    3   26 o   5.1378   1.1521   31.386   13.288   31.425   18.880   31.348   18.706   5.1400   1.6335   5.1355   1.6252 0.4552364E-02 2.304256 
1 1 1   31    3   27 o   7.5963   0.9977   68.601   14.421   54.567   21.813   79.498   19.222   6.6553   1.6475   8.5374   1.1257 -1.882102 1.995417 
1 1 1   31    3   28 o   5.6414   1.1585   39.936   13.818   39.558   20.556   40.248   18.662   5.5833   1.6934   5.6995   1.5815 -0.1162248 2.317064 
1 1 1   31    3   29 o   3.4335   1.0302   6.5207   12.384   10.550   17.487   2.4666   17.540   3.6274   1.4940   3.2397   1.4188 0.3877270 2.060301 
1 1 1   31    4    0 o   12.649   0.8611  163.349   21.752  170.320   30.449  156.084   31.086   12.932   1.1772   12.365   1.2570 0.5679045 1.722220 
1 1 1   31    4    1 o   11.118   0.9238  126.362   20.537  123.645   28.773  129.183   29.322   10.995   1.3084   11.240   1.3044 -0.2443209 1.847530 
1 1 1   31    4    2 o   16.280   0.7896  269.886   25.659  287.363   36.122  252.086   36.454   16.823   1.0736   15.737   1.1582 1.085932 1.579254 
1 1 1   31    4    3 o   8.6487   1.1356   79.952   18.968   98.031   26.606   61.265   27.049   9.7796   1.3603   7.5178   1.8188 2.261858 2.271213 
1 1 1   31    4    4 o   4.3273   1.7414   10.040   23.115   10.040   23.115   0.0000   0.0000   4.3273   1.7414  ?   ?       ?      ? 
1 1 1   31    4    5 o   4.4913   1.5507   19.187   16.923   19.187   16.923   0.0000   0.0000   4.4913   1.5507  ?   ?       ?      ? 
1 1 1   31    4    6 o   4.6546   1.8645   12.689   26.368   12.689   26.368   0.0000   0.0000   4.6546   1.8645  ?   ?       ?      ? 
1 1 1   31    4    7 o   6.2169   1.2762   36.045   19.311   71.347   28.323   5.3764   26.399   8.1013   1.7953   4.3325   1.8143 3.768739 2.552364 
1 1 1   31    4    8 o   16.848   0.8725  290.838   29.382  298.806   41.265  282.643   41.845   17.090   1.2073   16.605   1.2600 0.4853249 1.745024 
1 1 1   31    4    9 o   17.410   0.8695  310.693   30.222  287.093   42.439  334.975   43.047   16.726   1.2687   18.095   1.1895 -1.369022 1.739072 
1 1 1   31    4   10 o   14.568   0.9277  218.427   27.026  214.631   37.970  222.325   38.477   14.439   1.3148   14.697   1.3090 -0.2583895 1.855316 
1 1 1   31    4   11 o   6.4024   1.3888   44.376   19.958   55.107   27.198   31.855   29.379   7.0757   1.8872   5.7291   2.0381 1.346557 2.777657 
1 1 1   31    4   12 o   10.204   1.1957  112.430   23.204   81.173   32.360  145.510   33.290   8.5630   1.9351   11.845   1.4052 -3.282361 2.391445 
1 1 1   31    4   13 o   9.5140   0.7926   92.773   15.067   91.342   20.801   94.352   21.853   9.4409   1.1016   9.5871   1.1397 -0.1461315 1.585108 
1 1 1   31    4   14 o   11.551   0.7138  136.484   16.479  129.684   23.126  143.499   23.489   11.254   1.0274   11.848   0.9912 -0.5938540 1.427609 
1 1 1   31    4   15 o   2.8362   0.9088 -18.4319   12.346   3.9007   17.318 -41.5149   17.606   3.5268   1.4725   2.1456   1.0656 1.381108 1.817613 
1 1 1   31    4   16 o   7.4388   0.9841   59.649   14.099   62.958   20.158   56.479   19.728   7.6543   1.3669   7.2232   1.4162 0.4311318 1.968287 
1 1 1   31    4   17 o   5.7346   1.1223   36.194   13.779   24.120   19.635   47.907   19.340   4.8662   1.6709   6.6030   1.4988 -1.736755 2.244581 
1 1 1   31    4   18 o   3.6644   1.0741   5.1854   12.944   1.5163   17.847   9.2576   18.802   3.4307   1.4664   3.8981   1.5699 -0.4673581 2.148180 
1 1 1   31    4   19 o   3.8623   1.0856   9.4231   12.737   15.125   17.960   3.6542   18.065   4.1793   1.5759   3.5452   1.4935 0.6341839 2.171188 
1 1 1   31    4   20 o   2.3422   0.7945 -31.2052   11.486  -6.3249   15.934 -58.1254   16.574   2.8938   1.3042   1.7906   0.9078 1.103190 1.589044 
1 1 1   31    4   21 o   5.4200   1.1323   32.922   13.191   28.835   18.582   37.075   18.730   5.1111   1.6201   5.7290   1.5824 -0.6179352 2.264637 
1 1 1   31    4   22 o   3.9813   1.0956   12.807   12.545   12.730   17.668   12.886   17.814   3.9724   1.5462   3.9903   1.5527 -0.1786900E-01 2.191235 
1 1 1   31    4   23 o   6.2525   1.0632   44.617   13.129   42.550   18.215   46.852   18.942   6.1000   1.5028   6.4049   1.5043 -0.3048649 2.126369 
1 1 1   31    4   24 o   4.0483   1.0646   14.172   12.130   3.7907   16.916   25.160   17.404   3.3743   1.4346   4.7223   1.5733 -1.348008 2.129135 
1 1 1   31    4   25 o   2.7478   0.8969  -9.6217   11.512 -11.5549   16.044  -7.5704   16.528   2.6541   1.2368   2.8414   1.2992 -0.1872320 1.793788 
1 1 1   31    4   26 o   2.6943   0.8882 -12.5652   11.842 -19.0461   16.764  -6.1119   16.729   2.4875   1.1899   2.9012   1.3190 -0.4137199 1.776441 
1 1 1   31    4   27 f   3.5156   1.0565   5.9757   13.001   3.0049   19.282   8.4517   17.604   3.4412   1.4978   3.5900   1.4905 -0.1487811 2.113054 
1 1 1   31    4   28 o   3.9823   1.1028   15.582   12.788   17.651   18.283   13.601   17.892   4.1082   1.5801   3.8563   1.5390 0.2518444 2.205699 
1 1 1   31    4   29 f   4.3486   1.1062   22.411   12.534   16.195   18.301   27.903   17.201   3.9692   1.5651   4.7279   1.5636 -0.7587023 2.212321 
1 1 1   31    5    0 o   14.488   0.7958  213.604   23.039  208.071   32.981  218.876   32.196   14.299   1.1533   14.678   1.0968 -0.3787584 1.591522 
1 1 1   31    5    1 o   15.827   0.8070  254.878   25.498  275.041   36.368  235.385   35.759   16.451   1.1053   15.203   1.1761 1.248180 1.613980 
1 1 1   31    5    2 o   9.7117   1.0555   99.247   19.613   77.032   27.464  122.366   28.017   8.4820   1.6784   10.941   1.2803 -2.459454 2.110994 
1 1 1   31    5    3 o   4.4709   1.1904   10.569   16.103   30.023   22.451 -10.0424   23.109   5.4421   1.7857   3.4997   1.5746 1.942392 2.380736 
1 1 1   31    5    4 o   4.3553   1.5708   16.804   17.509   16.804   17.509   0.0000   0.0000   4.3553   1.5708  ?   ?       ?      ? 
1 1 1   31    5    5 o   2.8666   1.3095 -10.4667   16.737 -10.4667   16.737   0.0000   0.0000   2.8666   1.3095  ?   ?       ?      ? 
1 1 1   31    5    6 o   8.5051   1.8159   78.581   29.949   78.581   29.949   0.0000   0.0000   8.5051   1.8159  ?   ?       ?      ? 
1 1 1   31    5    7 o   12.104   1.0421  151.214   24.788  116.609   33.956  190.692   36.269   10.587   1.6037   13.621   1.3313 -3.033943 2.084265 
1 1 1   31    5    8 o   8.8121   1.2916   83.054   22.497   56.858   30.780  113.096   32.963   7.1964   2.0433   10.428   1.5805 -3.231446 2.583209 
1 1 1   31    5    9 o   10.069   1.1945  109.303   22.960  136.221   32.449   82.315   32.492   11.482   1.4131   8.6570   1.9263 2.824923 2.389010 
1 1 1   31    5   10 o   17.576   0.8711  318.328   30.456  353.212   42.882  282.820   43.264   18.580   1.1540   16.573   1.3052 2.006544 1.742242 
1 1 1   31    5   11 f   13.413   0.9703  186.991   25.849  209.280   36.315  164.100   36.803   14.258   1.2735   12.567   1.4642 1.690312 1.940566 
1 1 1   31    5   12 f   15.689   0.9008  254.136   28.234  264.417   39.626  243.535   40.239   16.026   1.2363   15.353   1.3105 0.6730366 1.801635 
1 1 1   31    5   13 o   4.8831   1.1736   23.933   13.711   25.519   18.962   22.195   19.850   4.9810   1.6414   4.7851   1.6779 0.1959348 2.347207 
1 1 1   31    5   14 o   6.2191   1.1106   42.471   13.866   47.216   19.507   37.624   19.714   6.5770   1.5143   5.8613   1.6251 0.7157526 2.221279 
1 1 1   31    5   15 o   3.6831   0.9830   0.1886   12.359 -26.1757   17.716   25.184   17.250   2.4744   1.1938   4.8918   1.5621 -2.417379 1.966028 
1 1 1   31    5   16 o   2.6376   0.8817 -19.4279   12.300 -25.0505   17.035 -13.3038   17.778   2.4287   1.1715   2.8465   1.3180 -0.4177496 1.763389 
1 1 1   31    5   17 o   5.2624   1.0774   28.449   13.373   9.2274   18.810   48.095   19.016   3.9069   1.5713   6.6179   1.4745 -2.711035 2.154774 
1 1 1   31    5   18 o   9.6440   0.7865   96.567   15.168   94.857   21.301   98.326   21.605   9.5568   1.1144   9.7313   1.1101 -0.1745787 1.572965 
1 1 1   31    5   19 o   6.4140   1.0901   45.884   13.943   55.856   19.971   36.400   19.476   7.1235   1.4510   5.7045   1.6273 1.419025 2.180236 
1 1 1   31    5   20 o   10.936   0.7241  124.022   15.837  125.625   22.346  122.405   22.448   11.011   1.0147   10.862   1.0333 0.1490479 1.448241 
1 1 1   31    5   21 o   7.9456   0.9211   68.213   14.208   59.491   20.012   77.079   20.177   7.3364   1.4152   8.5548   1.1792 -1.218451 1.842107 
1 1 1   31    5   22 o   3.4954   1.0368   4.3996   12.288   7.7507   17.458   1.1099   17.297   3.6692   1.4998   3.3216   1.4321 0.3476861 2.073694 
1 1 1   31    5   23 o   8.8264   0.8218   83.144   14.452   74.961   20.365   91.446   20.512   8.3616   1.2178   9.2913   1.1038 -0.9296827 1.643611 
1 1 1   31    5   24 o   3.2672   1.0019   0.5232   12.252   6.0602   17.411  -4.9086   17.245   3.5200   1.4737   3.0143   1.3578 0.5056491 2.003827 
1 1 1   31    5   25 o   4.0739   0.8898   3.3008   11.939   41.747   16.908 -34.9253   16.860   6.0039   1.4288   2.1439   1.0608 3.860024 1.779556 
1 1 1   31    5   26 o   4.4530   1.1260   21.960   12.685   20.482   17.464   23.612   18.454   4.3369   1.5681   4.5692   1.6164 -0.2323170 2.252013 
1 1 1   31    5   27 o   4.4003   1.1309   21.150   13.088   28.887   19.070   14.259   17.996   4.8794   1.6469   3.9212   1.5502 0.9582036 2.261719 
1 1 1   31    5   28 o   5.1765   1.1711   33.680   13.667   35.653   20.251   32.030   18.521   5.2891   1.6929   5.0639   1.6188 0.2251606 2.342264 
1 1 1   31    5   29 o   3.2345   0.9875   3.2810   11.808   9.1863   16.925  -2.3192   16.482   3.5165   1.4609   2.9525   1.3289 0.5640209 1.974902 
1 1 1   31    6    0 o   15.153   0.7992  233.652   24.136  209.014   33.758  259.418   34.523   14.325   1.1783   15.982   1.0801 -1.657379 1.598429 
1 1 1   31    6    1 o   18.550   0.7744  349.809   28.701  369.254   40.747  330.662   40.433   19.069   1.0684   18.031   1.1212 1.037897 1.548777 
1 1 1   31    6    2 o   16.947   0.7818  292.184   26.487  297.681   37.178  286.519   37.745   17.114   1.0862   16.780   1.1247 0.3336639 1.563566 
1 1 1   31    6    3 o   4.8373   1.7953   19.749   23.127   19.749   23.127   0.0000   0.0000   4.8373   1.7953  ?   ?       ?      ? 
1 1 1   31    6    4 o   25.447   0.7831  653.466   39.855  653.466   39.855   0.0000   0.0000   25.447   0.7831  ?   ?       ?      ? 
1 1 1   31    6    5 o   9.2521   1.1085   87.221   20.512   87.221   20.512   0.0000   0.0000   9.2521   1.1085  ?   ?       ?      ? 
1 1 1   31    6    6 o   13.362   1.3425  183.567   35.877  183.567   35.877   0.0000   0.0000   13.362   1.3425  ?   ?       ?      ? 
1 1 1   31    6    7 o   10.705   1.1311  122.129   23.183  145.941   32.583   97.712   32.993   11.905   1.3685   9.5064   1.8013 2.398102 2.262147 
1 1 1   31    6    8 o   11.241   1.0315  132.323   22.887  147.535   31.331  114.916   33.514   11.979   1.3077   10.503   1.5955 1.476758 2.062965 
1 1 1   31    6    9 o   8.2478   1.2907   74.804   21.588  103.254   30.352   45.674   30.713   9.9651   1.5229   6.5305   2.0842 3.434640 2.581318 
1 1 1   31    6   10 o   3.9137   1.2108  -6.9419   18.604 -21.2499   26.122   7.7857   26.503   3.4034   1.5833   4.4240   1.8322 -1.020583 2.421549 
1 1 1   31    6   11 o   6.4115   1.4164   43.811   20.564   31.934   28.824   56.125   29.348   5.7050   2.0199   7.1179   1.9862 -1.412818 2.832826 
1 1 1   31    6   12 o   11.102   1.2034  138.924   24.169  198.396   33.992   78.114   34.372   13.876   1.2249   8.3289   2.0719 5.546678 2.406897 
1 1 1   31    6   13 o   8.9632   0.8362   82.841   14.989   81.975   21.026   83.735   21.373   8.9164   1.1791   9.0100   1.1860 -0.9359264E-01 1.672397 
1 1 1   31    6   14 o   11.024   0.7448  125.521   16.122   97.221   22.466  155.562   23.147   9.7056   1.1574   12.343   0.9377 -2.637551 1.489551 
1 1 1   31    6   15 o   10.544   0.7649  115.975   15.847  137.968   22.177   93.028   22.653   11.613   0.9548   9.4756   1.1953 2.137424 1.529868 
1 1 1   31    6   16 o   11.184   0.7282  130.096   16.065  108.479   23.091  150.378   22.366   10.243   1.1272   12.126   0.9223 -1.882987 1.456388 
1 1 1   31    6   17 o   11.610   0.7030  138.702   16.320  135.075   22.851  142.480   23.317   11.454   0.9975   11.766   0.9908 -0.3120098 1.405954 
1 1 1   31    6   18 o   5.5350   1.1141   33.632   13.314   23.134   18.648   44.548   19.015   4.7404   1.6283   6.3295   1.5210 -1.589060 2.228164 
1 1 1   31    6   19 o   4.5000   1.1444   19.698   13.139   21.271   18.864   18.216   18.311   4.6118   1.6339   4.3882   1.6027 0.2236071 2.288772 
1 1 1   31    6   20 o   3.9047   1.0788   9.8929   12.789  -0.5292   18.391   19.652   17.796   3.3622   1.4630   4.4472   1.5858 -1.084970 2.157605 
1 1 1   31    6   21 o   10.792   0.7305  121.815   15.666  137.145   22.157  106.492   22.152   11.502   0.9632   10.082   1.0987 1.420145 1.461091 
1 1 1   31    6   22 o   5.6148   1.0208   36.076   12.733   55.500   17.596   14.725   18.449   7.1088   1.2849   4.1209   1.5866 2.987906 2.041675 
1 1 1   31    6   23 f   4.0049   1.0525   12.187   12.513  -3.8107   18.110   26.801   17.309   3.1476   1.4067   4.8622   1.5660 -1.714544 2.105022 
1 1 1   31    6   24 o   2.8210   0.9105  -8.2274   11.569 -14.5680   16.491  -2.0830   16.234   2.6037   1.2262   3.0383   1.3463 -0.4346359 1.821060 
1 1 1   31    6   25 o   4.1748   0.8832   5.5587   11.966   43.839   16.856 -33.3254   16.989   6.1643   1.3993   2.1852   1.0782 3.979086 1.766488 
1 1 1   31    6   26 f   4.0927   1.0287   13.847   12.468   32.489   17.189  -6.8460   18.110   5.2039   1.5419   2.9816   1.3620 2.222301 2.057303 
1 1 1   31    6   27 o   5.9749   1.1004   43.579   13.650   57.260   19.741   31.045   18.894   6.9270   1.4704   5.0228   1.6377 1.904202 2.200896 
1 1 1   31    6   28 o   5.9320   1.0745   45.267   13.986   22.947   20.563   64.483   19.079   4.4468   1.6839   7.4172   1.3352 -2.970439 2.149023 
1 1 1   31    7    0 o   14.961   0.8081  228.380   24.003  194.826   33.587  263.404   34.315   13.818   1.2154   16.104   1.0654 -2.286215 1.616245 
1 1 1   31    7    1 o   13.643   0.8470  189.821   23.100  198.479   33.044  181.548   32.304   13.950   1.1843   13.336   1.2111 0.6142101 1.693978 
1 1 1   31    7    2 o   14.736   1.1480  221.331   33.832  221.331   33.832   0.0000   0.0000   14.736   1.1480  ?   ?       ?      ? 
1 1 1   31    7    3 o   5.0162   1.6073   25.749   18.251   25.749   18.251   0.0000   0.0000   5.0162   1.6073  ?   ?       ?      ? 
1 1 1   31    7    4 o   4.2907   1.5678   15.905   17.524   15.905   17.524   0.0000   0.0000   4.2907   1.5678  ?   ?       ?      ? 
1 1 1   31    7    5 o   12.499   0.9273  158.316   23.180  158.316   23.180   0.0000   0.0000   12.499   0.9273  ?   ?       ?      ? 
1 1 1   31    7    6 o   2.6515   1.2999 -44.8579   23.423 -44.8579   23.423   0.0000   0.0000   2.6515   1.2999  ?   ?       ?      ? 
1 1 1   31    7    7 o   4.8636   1.3087   13.462   19.012  -6.3957   26.467   34.633   27.329   3.8892   1.7214   5.8380   1.9716 -1.948757 2.617322 
1 1 1   31    7    8 o   10.391   1.1453  114.960   22.958  133.650   32.403   96.120   32.532   11.366   1.4254   9.4155   1.7931 1.950603 2.290615 
1 1 1   31    7    9 o   14.032   0.9425  203.896   26.318  223.890   36.914  183.226   37.533   14.760   1.2505   13.304   1.4106 1.456216 1.885050 
1 1 1   31    7   10 o   14.694   0.9190  222.509   26.986  210.381   37.721  235.222   38.622   14.277   1.3211   15.111   1.2779 -0.8345127 1.838006 
1 1 1   31    7   11 o   13.000   0.9705  175.146   25.213  165.732   35.238  185.020   36.090   12.635   1.3944   13.365   1.3501 -0.7303667 1.940954 
1 1 1   31    7   12 o   15.836   0.8997  259.967   28.441  273.936   39.876  245.502   40.577   16.289   1.2240   15.382   1.3190 0.9074154 1.799422 
1 1 1   31    7   13 o   4.4429   1.1396   17.762   13.155   13.483   18.355   22.281   18.862   4.1458   1.5859   4.7399   1.6371 -0.5941186 2.279277 
1 1 1   31    7   14 o   8.1149   0.8974   68.459   14.552   64.910   20.431   72.114   20.733   7.8953   1.2938   8.3344   1.2438 -0.4391098 1.794744 
1 1 1   31    7   15 o   8.2813   0.9287   73.518   14.712   88.550   20.673   58.092   20.942   9.2619   1.1160   7.3008   1.4848 1.961097 1.857452 
1 1 1   31    7   16 o   11.846   0.6943  143.970   16.439  151.358   23.641  137.052   22.875   12.143   0.9735   11.549   0.9903 0.5932846 1.388686 
1 1 1   31    7   17 o   4.3716   1.1278   17.623   12.894   13.802   18.040   21.614   18.437   4.1087   1.5721   4.6345   1.6175 -0.5258441 2.255630 
1 1 1   31    7   18 o   6.8938   1.0165   52.241   13.813   64.326   19.400   39.814   19.673   7.8284   1.2391   5.9592   1.6117 1.869265 2.032974 
1 1 1   31    7   19 o   3.7242   0.9783  -1.3457   12.535   28.556   17.892 -30.1713   17.567   5.0998   1.5859   2.3486   1.1458 2.751226 1.956540 
1 1 1   31    7   20 o   6.1746   1.0965   42.949   13.615   50.546   19.539   35.780   18.982   6.7217   1.4923   5.6275   1.6069 1.094141 2.192982 
1 1 1   31    7   21 o   11.313   0.7185  133.878   16.056  159.890   23.005  109.171   22.420   12.428   0.9256   10.198   1.0992 2.229560 1.437013 
1 1 1   31    7   22 o   3.2546   0.9896  -0.0916   11.924  -7.9267   16.776   7.9096   16.953   2.8833   1.3147   3.6258   1.4795 -0.7424664 1.979259 
1 1 1   31    7   23 o   4.2693   1.0759   17.420   12.397   5.3138   17.614   29.304   17.451   3.5036   1.4753   5.0351   1.5663 -1.531420 2.151726 
1 1 1   31    7   24 o   5.2075   1.0943   31.638   12.675   21.577   18.082   41.360   17.774   4.4668   1.5979   5.9481   1.4956 -1.481300 2.188629 
1 1 1   31    7   25 o   6.0721   0.9794   41.946   13.134   15.138   18.150   71.413   19.029   4.0370   1.5683   8.1071   1.1736 -4.070068 1.958777 
1 1 1   31    7   26 o   6.9534   1.0119   56.876   13.857   41.217   19.476   72.926   19.718   5.7863   1.6192   8.1206   1.2141 -2.334330 2.023809 
1 1 1   31    7   27 o   5.6885   1.1099   40.357   13.350   49.054   18.492   30.891   19.294   6.3811   1.4780   4.9960   1.6561 1.385077 2.219776 
1 1 1   31    7   28 o   7.8361   0.9766   71.844   14.871   85.345   22.002   60.488   20.178   8.6344   1.2741   7.0378   1.4804 1.596597 1.953180 
1 1 1   31    8    0 o   9.3283   1.4034   89.529   26.183   89.529   26.183   0.0000   0.0000   9.3283   1.4034  ?   ?       ?      ? 
1 1 1   31    8    1 o   2.8076   1.3324 -23.7320   20.179 -23.7320   20.179   0.0000   0.0000   2.8076   1.3324  ?   ?       ?      ? 
1 1 1   31    8    2 o   9.6836   1.0630   95.394   20.587   95.394   20.587   0.0000   0.0000   9.6836   1.0630  ?   ?       ?      ? 
1 1 1   31    8    3 f   8.9642   1.1087   81.890   19.878   81.890   19.878   0.0000   0.0000   8.9642   1.1087  ?   ?       ?      ? 
1 1 1   31    8    4 o   11.086   0.9810  124.758   21.751  124.758   21.751   0.0000   0.0000   11.086   0.9810  ?   ?       ?      ? 
1 1 1   31    8    5 o   7.0669   1.4013   53.164   19.106   53.164   19.106   0.0000   0.0000   7.0669   1.4013  ?   ?       ?      ? 
1 1 1   31    8    6 o   19.116   0.8048  369.304   30.771  369.304   30.771   0.0000   0.0000   19.116   0.8048  ?   ?       ?      ? 
1 1 1   31    8    7 o   12.074   1.0282  152.874   24.329  186.187   34.331  119.266   34.483   13.460   1.2752   10.687   1.6133 2.773166 2.056413 
1 1 1   31    8    8 o   7.9314   1.3546   69.436   21.246   70.370   29.775   68.468   30.327   7.9924   1.8920   7.8704   1.9392 0.1219759 2.709294 
1 1 1   31    8    9 o   15.507   0.8995  248.048   27.838  261.924   38.970  233.590   39.779   15.968   1.2202   15.045   1.3220 0.9230156 1.799074 
1 1 1   31    8   10 o   14.062   0.9374  204.969   26.288  217.053   36.653  192.170   37.723   14.511   1.2630   13.612   1.3856 0.8984585 1.874853 
1 1 1   31    8   11 o   9.7671   1.2056  104.563   22.529  127.792   31.426   80.004   32.313   11.072   1.4192   8.4624   1.9494 2.609424 2.411247 
1 1 1   31    8   12 o   4.4230   1.3008   6.6134   19.505   17.229   26.353  -6.2462   29.005   4.8047   1.8833   4.0414   1.7948 0.7632580 2.601508 
1 1 1   31    8   13 o   11.663   0.7153  139.314   16.515  114.454   22.806  166.726   23.948   10.550   1.0809   12.777   0.9372 -2.226954 1.430569 
1 1 1   31    8   14 o   5.1945   1.0928   28.098   13.515   44.790   18.591   9.3897   19.681   6.3983   1.4819   3.9906   1.6065 2.407746 2.185612 
1 1 1   31    8   15 o   4.8278   1.1175   22.986   13.101   11.371   18.282   35.248   18.784   3.9971   1.5680   5.6584   1.5926 -1.661326 2.234951 
1 1 1   31    8   16 o   3.9986   1.0673   11.092   12.480  -1.2221   17.903   22.732   17.405   3.3120   1.4424   4.6851   1.5735 -1.373085 2.134511 
1 1 1   31    8   17 o   5.8366   1.1029   37.789   13.414   27.529   18.780   48.474   19.166   5.0542   1.6316   6.6191   1.4844 -1.564918 2.205770 
1 1 1   31    8   18 o   3.4470   1.0263   0.6024   12.531  -9.5223   17.297   11.784   18.178   2.9099   1.3300   3.9840   1.5634 -1.074081 2.052573 
1 1 1   31    8   19 o   4.7204   1.0576   21.492   12.938   39.948   17.862   1.1210   18.765   5.9732   1.4979   3.4677   1.4933 2.505511 2.115106 
1 1 1   31    8   20 o   8.1854   0.9490   74.393   14.402   43.786   19.952  107.692   20.811   6.1996   1.5988   10.171   1.0231 -3.971430 1.898088 
1 1 1   31    8   21 o   5.4132   1.0424   33.224   12.590   49.086   17.392   15.758   18.250   6.6486   1.3540   4.1779   1.5853 2.470729 2.084827 
1 1 1   31    8   22 o   7.0400   0.9806   55.588   13.478   43.437   18.983   67.942   19.140   6.1207   1.5493   7.9593   1.2024 -1.838566 1.961159 
1 1 1   31    8   23 o   4.8460   1.0817   26.043   12.692   11.768   18.199   39.563   17.710   3.8740   1.5500   5.8179   1.5092 -1.943990 2.163358 
1 1 1   31    8   24 o   6.0258   1.0647   42.715   13.191   29.052   18.462   56.962   18.852   4.9862   1.6185   7.0655   1.3836 -2.079333 2.129309 
1 1 1   31    8   25 o   3.5871   0.9286   0.5344   11.580 -29.0910   16.550   28.952   16.209   2.2209   1.0896   4.9533   1.5040 -2.732426 1.857213 
1 1 1   31    8   26 o   4.6239   1.1192   24.668   12.649   17.996   17.346   32.244   18.485   4.1237   1.5500   5.1240   1.6150 -1.000333 2.238447 
1 1 1   31    8   27 o   4.2241   1.0978   19.010   12.757   28.725   17.890   8.9601   18.197   4.8328   1.5944   3.6155   1.5095 1.217359 2.195598 
1 1 1   31    8   28 o   5.1734   0.9946   28.051   13.448   63.343   19.790  -2.2234   18.329   7.2486   1.4159   3.0983   1.3973 4.150296 1.989282 
1 1 1   31    9    0 o   17.839   1.1049  324.215   39.422  324.215   39.422   0.0000   0.0000   17.839   1.1049  ?   ?       ?      ? 
1 1 1   31    9    1 o   15.818   0.8098  252.758   25.620  252.758   25.620   0.0000   0.0000   15.818   0.8098  ?   ?       ?      ? 
1 1 1   31    9    2 o   15.221   0.8252  234.138   25.120  234.138   25.120   0.0000   0.0000   15.221   0.8252  ?   ?       ?      ? 
1 1 1   31    9    3 o   19.405   0.7859  380.226   30.501  380.226   30.501   0.0000   0.0000   19.405   0.7859  ?   ?       ?      ? 
1 1 1   31    9    4 o   12.586   0.8920  160.431   22.452  160.431   22.452   0.0000   0.0000   12.586   0.8920  ?   ?       ?      ? 
1 1 1   31    9    5 o   5.4558   1.5760   31.735   18.160   31.735   18.160   0.0000   0.0000   5.4558   1.5760  ?   ?       ?      ? 
1 1 1   31    9    6 o   5.9511   1.5498   38.212   18.629   38.212   18.629   0.0000   0.0000   5.9511   1.5498  ?   ?       ?      ? 
1 1 1   31    9    7 o   11.147   1.1041  133.352   23.311  165.152   32.723  100.585   33.216   12.666   1.2918   9.6283   1.7909 3.037309 2.208140 
1 1 1   31    9    8 o   6.8322   1.3962   51.738   20.857   66.148   28.303   34.613   30.855   7.7494   1.8515   5.9150   2.0903 1.834471 2.792401 
1 1 1   31    9    9 o   15.957   0.8867  262.641   28.261  274.108   39.645  250.794   40.297   16.326   1.2142   15.587   1.2926 0.7384119 1.773438 
1 1 1   31    9   10 o   13.636   0.9651  192.587   26.278  182.320   35.984  204.320   38.467   13.250   1.3579   14.021   1.3717 -0.7713404 1.930144 
1 1 1   31    9   11 o   8.9735   1.2529   89.997   21.840  116.314   30.441   62.078   31.353   10.539   1.4442   7.4079   2.0478 3.131069 2.505806 
1 1 1   31    9   12 o   5.8072   1.2541   31.025   15.637   56.722   27.567   18.834   18.987   7.1018   1.9025   4.5125   1.6345 2.589319 2.508190 
1 1 1   31    9   13 o   5.4087   1.0568   30.631   13.320   51.323   18.668   9.1725   19.011   6.8841   1.4035   3.9332   1.5805 2.950895 2.113685 
1 1 1   31    9   14 o   6.3790   1.0381   44.568   13.624   61.224   19.110   27.351   19.428   7.6688   1.2459   5.0892   1.6607 2.579537 2.076145 
1 1 1   31    9   15 o   4.5311   1.1116   17.962   13.288   4.0131   18.581   32.563   19.010   3.6176   1.5189   5.4447   1.6234 -1.827165 2.223116 
1 1 1   31    9   16 o   5.0808   0.8899   20.621   12.887   57.342   18.025 -17.7764   18.432   7.4031   1.2174   2.7585   1.2983 4.644612 1.779803 
1 1 1   31    9   17 o   2.7128   0.8879 -13.8516   11.607  -4.7790   16.611 -22.5075   16.225   3.0293   1.3509   2.3964   1.1527 0.6329565 1.775875 
1 1 1   31    9   18 f   4.1403   1.0566   12.638   12.602   28.604   17.574  -4.2591   18.080   5.0985   1.5695   3.1821   1.4149 1.916372 2.113126 
1 1 1   31    9   19 f   8.2271   0.8698   71.528   14.308   73.556   20.365   69.552   20.107   8.3458   1.2201   8.1084   1.2399 0.2373772 1.739523 
1 1 1   31    9   20 f   5.0204   1.1179   27.564   13.030   17.389   18.571   37.430   18.286   4.3045   1.6065   5.7362   1.5549 -1.431701 2.235763 
1 1 1   31    9   21 o   6.4408   1.0126   46.672   13.197   30.844   18.502   63.066   18.829   5.2023   1.6119   7.6793   1.2260 -2.477009 2.025132 
1 1 1   31    9   22 o   3.1337   0.9694  -0.3807   11.550  -1.5966   16.081   0.9152   16.601   3.0539   1.3472   3.2134   1.3941 -0.1595061 1.938742 
1 1 1   31    9   23 o   4.0301   0.9538   8.6002   11.960   35.941   16.767 -19.7225   17.066   5.5503   1.4824   2.5100   1.2007 3.040293 1.907693 
1 1 1   31    9   24 o   4.5374   1.0524   21.584   12.208   6.3154   17.327   36.634   17.203   3.5052   1.4689   5.5695   1.5075 -2.064246 2.104851 
1 1 1   31    9   25 o   4.3509   1.0814   20.733   11.928   13.984   16.630   27.883   17.117   3.8631   1.5010   4.8387   1.5572 -0.9755840 2.162860 
1 1 1   31    9   26 o   3.8979   0.9972   10.857   11.999   30.848   16.687 -10.5432   17.266   5.0364   1.5253   2.7594   1.2849 2.277057 1.994398 
1 1 1   31    9   27 o   5.6509   0.9732   38.640   13.144   65.540   18.248   9.6407   18.947   7.6353   1.1950   3.6665   1.5363 3.968771 1.946337 
1 1 1   31   10    0 o   3.7320   1.4850   8.0557   16.614   8.0557   16.614   0.0000   0.0000   3.7320   1.4850  ?   ?       ?      ? 
1 1 1   31   10    1 o   11.903   0.9033  143.504   21.504  143.504   21.504   0.0000   0.0000   11.903   0.9033  ?   ?       ?      ? 
1 1 1   31   10    2 o   9.6133   1.0316   93.998   19.835   93.998   19.835   0.0000   0.0000   9.6133   1.0316  ?   ?       ?      ? 
1 1 1   31   10    3 o   9.4662   1.0249   91.155   19.404   91.155   19.404   0.0000   0.0000   9.4662   1.0249  ?   ?       ?      ? 
1 1 1   31   10    4 o   5.1452   1.5698   27.815   17.627   27.815   17.627   0.0000   0.0000   5.1452   1.5698  ?   ?       ?      ? 
1 1 1   31   10    5 o   9.5108   1.0731   92.263   20.412   92.263   20.412   0.0000   0.0000   9.5108   1.0731  ?   ?       ?      ? 
1 1 1   31   10    6 o   11.007   0.9956  123.307   21.917  123.307   21.917   0.0000   0.0000   11.007   0.9956  ?   ?       ?      ? 
1 1 1   31   10    7 f   13.863   0.9245  198.228   25.626  192.069   36.058  204.514   36.426   13.640   1.3217   14.085   1.2931 -0.4444399 1.849061 
1 1 1   31   10    8 o   8.6129   1.2436   82.016   21.375   41.472   29.782  125.090   30.697   6.2480   2.0570   10.978   1.3981 -4.729847 2.487174 
1 1 1   31   10    9 o   5.3551   1.2269   18.538   18.847 -18.9860   26.261   58.390   27.064   3.4617   1.6025   7.2484   1.8582 -3.786669 2.453774 
1 1 1   31   10   10 o   6.2987   1.4142   41.767   20.450   28.422   27.696   57.763   30.322   5.4374   1.9734   7.1600   2.0263 -1.722595 2.828405 
1 1 1   31   10   11 o   12.942   0.9671  175.320   24.975  183.981   34.840  166.165   35.820   13.294   1.3104   12.589   1.4226 0.7043104 1.934148 
1 1 1   31   10   12 o   6.2213   1.2619   42.793   15.941   41.748   27.855   43.301   19.438   6.1679   1.9866   6.2748   1.5564 -0.1069169 2.523721 
1 1 1   31   10   13 o   11.097   0.7174  126.781   15.877  133.913   22.110  119.188   22.814   11.433   0.9669   10.760   1.0601 0.6728220 1.434852 
1 1 1   31   10   14 o   10.802   0.7370  120.048   15.824  103.009   21.866  138.783   22.928   9.9817   1.0953   11.622   0.9864 -1.640368 1.474010 
1 1 1   31   10   15 o   10.256   0.7473  108.933   15.308  113.057   21.401  104.612   21.906   10.466   1.0224   10.046   1.0903 0.4198904 1.494664 
1 1 1   31   10   16 o   7.5963   0.9557   62.441   13.968   46.936   19.468   78.890   20.052   6.4946   1.5249   8.6981   1.1526 -2.203465 1.911484 
1 1 1   31   10   17 o   7.2361   1.0215   57.806   14.254   60.828   19.868   54.601   20.460   7.4619   1.3822   7.0102   1.5043 0.4517069 2.042904 
1 1 1   31   10   18 o   4.0410   1.0445   11.085   12.615   27.615   17.239  -7.9746   18.510   5.0092   1.5565   3.0728   1.3933 1.936468 2.089038 
1 1 1   31   10   19 o   6.4754   1.0088   47.039   13.754   20.447   19.266   74.678   19.642   4.5347   1.6458   8.4162   1.1669 -3.881448 2.017554 
1 1 1   31   10   20 o   4.3299   1.1132   18.401   12.581   14.179   17.886   22.536   17.701   4.0584   1.5623   4.6014   1.5861 -0.5430369 2.226299 
1 1 1   31   10   21 o   6.0471   1.0672   42.639   13.181   30.504   18.813   54.339   18.473   5.1464   1.6300   6.9479   1.3780 -1.801545 2.134475 
1 1 1   31   10   22 o   4.4236   0.9324   12.713   12.411   45.821   17.448 -21.1945   17.657   6.3166   1.4161   2.5307   1.2134 3.785855 1.864867 
1 1 1   31   10   23 o   8.9982   0.8027   87.586   14.364   95.009   19.986   79.655   20.659   9.4362   1.0590   8.5603   1.2067 0.8758755 1.605473 
1 1 1   31   10   24 o   3.5546   1.0214   7.4137   11.856   16.245   16.541  -1.9171   17.002   4.0234   1.5133   3.0858   1.3721 0.9376473 2.042705 
1 1 1   31   10   25 o   3.9927   0.9807   11.076   12.331   34.211   16.607 -17.3555   18.410   5.3213   1.4973   2.6641   1.2668 2.657128 1.961304 
1 1 1   31   10   26 o   3.4754   0.9974   4.6256   11.984   20.500   16.984 -11.1132   16.911   4.2508   1.5449   2.7000   1.2621 1.550843 1.994886 
1 1 1   31   10   27 o   4.6436   1.1140   26.796   12.352   25.274   17.442   28.327   17.493   4.5339   1.5738   4.7532   1.5771 -0.2193637 2.227986 
1 1 1   31   11    0 o   3.5590   1.5946  -8.7964   23.432  -8.7964   23.432   0.0000   0.0000   3.5590   1.5946  ?   ?       ?      ? 
1 1 1   31   11    1 o   6.0295   1.9200   38.360   26.074   38.360   26.074   0.0000   0.0000   6.0295   1.9200  ?   ?       ?      ? 
1 1 1   31   11    2 o   10.702   0.9688  116.358   20.736  116.358   20.736   0.0000   0.0000   10.702   0.9688  ?   ?       ?      ? 
1 1 1   31   11    3 o   15.436   0.8257  241.086   25.491  241.086   25.491   0.0000   0.0000   15.436   0.8257  ?   ?       ?      ? 
1 1 1   31   11    4 o   10.541   0.9950  113.059   20.975  113.059   20.975   0.0000   0.0000   10.541   0.9950  ?   ?       ?      ? 
1 1 1   31   11    5 o   5.4156   1.5720   31.365   18.030   31.365   18.030   0.0000   0.0000   5.4156   1.5720  ?   ?       ?      ? 
1 1 1   31   11    6 o   9.9332   1.0226  100.616   20.316  100.616   20.316   0.0000   0.0000   9.9332   1.0226  ?   ?       ?      ? 
1 1 1   31   11    7 o   12.447   0.9893  160.114   24.553  144.848   33.486  177.863   36.108   11.802   1.4187   13.092   1.3791 -1.289865 1.978519 
1 1 1   31   11    8 o   6.0321   1.3947   38.707   19.436   33.995   27.179   43.638   27.803   5.7424   1.9660   6.3219   1.9788 -0.5795078 2.789419 
1 1 1   31   11    9 o   7.9890   1.3404   70.439   21.359   51.624   28.909   93.056   31.696   6.7921   1.9960   9.1860   1.7895 -2.393919 2.680795 
1 1 1   31   11   10 o   8.9817   1.2688   90.114   22.154  104.568   30.097   73.023   32.728   9.9563   1.5115   8.0072   2.0384 1.949044 2.537647 
1 1 1   31   11   11 o   5.4046   1.3800   28.413   19.190   23.724   26.743   33.391   27.552   5.1299   1.9252   5.6793   1.9776 -0.5494266 2.759954 
1 1 1   31   11   12 o   11.416   0.8652  134.124   18.594  139.354   32.485  131.576   22.676   11.509   1.4113   11.323   1.0013 0.1857042 1.730436 
1 1 1   31   11   13 o   9.9975   0.7827  103.961   15.454   85.080   21.716  123.338   21.999   9.0430   1.2007   10.952   1.0043 -1.909040 1.565361 
1 1 1   31   11   14 o   5.3681   1.1106   31.792   12.756   27.744   18.352   35.575   17.744   5.0701   1.6104   5.6660   1.5300 -0.5959229 2.221287 
1 1 1   31   11   15 o   4.0369   1.1040   12.831   12.675   13.703   17.484   11.864   18.402   4.0645   1.5494   4.0093   1.5731 0.5515909E-01 2.208017 
1 1 1   31   11   16 f   4.8676   1.1359   25.209   12.854   23.147   17.967   27.372   18.398   4.7104   1.5986   5.0248   1.6141 -0.3143821 2.271757 
1 1 1   31   11   17 o   4.3819   1.0910   17.456   12.490   29.027   18.090   6.9131   17.267   5.1284   1.5946   3.6355   1.4894 1.492842 2.182019 
1 1 1   31   11   18 o   8.2559   0.8886   73.959   14.076   86.586   19.673   60.716   20.147   9.1005   1.0809   7.4112   1.4108 1.689365 1.777247 
1 1 1   31   11   19 o   6.3547   1.0219   45.481   13.419   64.782   19.010   26.315   18.944   7.8066   1.2176   4.9029   1.6415 2.903697 2.043797 
1 1 1   31   11   20 o   11.220   0.7041  132.065   15.773  124.300   22.397  139.706   22.218   10.875   1.0298   11.565   0.9605 -0.6907845 1.408189 
1 1 1   31   11   21 o   4.5032   1.0326   18.954   12.380   39.225   17.707  -0.4348   17.317   5.7983   1.5114   3.2082   1.4072 2.590121 2.065126 
1 1 1   31   11   22 o   2.4485   0.8258 -17.6735   11.232 -17.4922   16.151 -17.8434   15.631   2.4801   1.1813   2.4169   1.1542 0.6312370E-01 1.651542 
1 1 1   31   11   23 o   4.9173   1.0998   28.154   12.457   20.066   17.790   35.934   17.448   4.3326   1.5801   5.5021   1.5301 -1.169528 2.199551 
1 1 1   31   11   24 o   3.8842   1.0465   13.477   11.759   4.5293   16.549   22.603   16.712   3.3270   1.4168   4.4413   1.5405 -1.114286 2.092969 
1 1 1   31   11   25 o   4.1547   1.0829   17.720   12.385   8.2274   17.456   27.343   17.575   3.5520   1.4803   4.7573   1.5808 -1.205297 2.165737 
1 1 1   31   11   26 o   3.4093   1.0015   1.9613   12.461   20.151   17.894 -15.1679   17.365   4.2145   1.5762   2.6040   1.2359 1.610532 2.002903 
1 1 1   31   12    0 o   25.345   1.1064  655.955   56.084  655.955   56.084   0.0000   0.0000   25.345   1.1064  ?   ?       ?      ? 
1 1 1   31   12    1 o   15.488   0.8997  243.295   27.870  243.295   27.870   0.0000   0.0000   15.488   0.8997  ?   ?       ?      ? 
1 1 1   31   12    2 o   19.817   1.1312  401.704   44.835  401.704   44.835   0.0000   0.0000   19.817   1.1312  ?   ?       ?      ? 
1 1 1   31   12    3 o   19.746   1.1388  399.134   44.973  399.134   44.973   0.0000   0.0000   19.746   1.1388  ?   ?       ?      ? 
1 1 1   31   12    4 o   5.7641   1.5186   35.902   17.752   35.902   17.752   0.0000   0.0000   5.7641   1.5186  ?   ?       ?      ? 
1 1 1   31   12    5 o   11.268   0.9657  129.287   21.763  129.287   21.763   0.0000   0.0000   11.268   0.9657  ?   ?       ?      ? 
1 1 1   31   12    6 o   7.7342   1.8661   66.463   28.534   66.463   28.534   0.0000   0.0000   7.7342   1.8661  ?   ?       ?      ? 
1 1 1   31   12    7 o   11.872   1.2135  166.643   24.525  272.126   34.846   63.095   34.524   16.291   1.0695   7.4531   2.1787 8.837904 2.427074 
1 1 1   31   12    8 o   10.239   1.1574  112.296   22.784   88.157   31.152  140.059   33.409   8.9214   1.8079   11.556   1.4455 -2.634598 2.314712 
1 1 1   31   12    9 o   3.8223   1.1795  -5.0612   17.634   8.7131   24.634 -19.5370   25.254   4.2962   1.7717   3.3484   1.5574 0.9477787 2.358962 
1 1 1   31   12   10 o   12.166   0.9912  156.518   23.901  174.453   33.211  137.249   34.424   12.941   1.2831   11.391   1.5110 1.550261 1.982309 
1 1 1   31   12   11 o   9.5622   1.2127  103.309   21.957  138.754   30.753   66.454   31.359   11.512   1.3357   7.6122   2.0246 3.899846 2.425472 
1 1 1   31   12   12 o   11.144   0.8725  128.905   18.188  131.228   31.986  127.795   22.111   11.136   1.4361   11.151   0.9914 -0.1493263E-01 1.745080 
1 1 1   31   12   13 o   5.7432   1.0878   36.398   13.420   21.266   18.997   51.475   18.962   4.6334   1.6399   6.8529   1.4297 -2.219460 2.175640 
1 1 1   31   12   14 o   3.2647   0.9983  -0.5372   12.026  -4.2995   16.922   3.3023   17.094   3.0813   1.3695   3.4481   1.4528 -0.3668554 1.996507 
1 1 1   31   12   15 o   3.8786   1.0810   10.782   12.333   10.809   17.037   10.752   17.875   3.8524   1.5130   3.9048   1.5445 -0.5238700E-01 2.162096 
1 1 1   31   12   16 o   9.7693   0.7676   99.534   14.973  101.188   20.705   97.721   21.677   9.8674   1.0492   9.6712   1.1207 0.1962500 1.535177 
1 1 1   31   12   17 o   5.7773   1.0883   37.834   13.016   29.324   18.616   45.973   18.207   5.1402   1.6208   6.4144   1.4529 -1.274190 2.176652 
1 1 1   31   12   18 o   3.3259   1.0051   1.1436   11.987  -4.3465   16.550   7.2016   17.385   3.0154   1.3463   3.6364   1.4927 -0.6210184 2.010145 
1 1 1   31   12   19 o   8.2952   0.8860   75.303   14.086   60.907   20.010   89.446   19.833   7.3775   1.4075   9.2129   1.0764 -1.835354 1.771932 
1 1 1   31   12   20 o   10.787   0.7144  122.803   15.399  123.161   21.378  122.417   22.202   10.815   0.9883   10.758   1.0318 0.5705929E-01 1.428797 
1 1 1   31   12   21 o   4.2467   1.0661   17.506   12.071   6.3824   16.939   28.983   17.206   3.4988   1.4582   4.9945   1.5555 -1.495688 2.132136 
1 1 1   31   12   22 o   4.7334   1.1303   25.743   12.822   21.425   18.981   29.367   17.391   4.4638   1.6315   5.0030   1.5648 -0.5391822 2.260659 
1 1 1   31   12   23 o   4.8631   1.0939   27.784   12.838   14.386   18.959   39.130   17.446   4.0034   1.5884   5.7228   1.5044 -1.719392 2.187749 
1 1 1   31   12   24 o   7.1141   1.0131   61.635   13.955   43.685   20.830   76.252   18.797   5.8881   1.6840   8.3401   1.1269 -2.452054 2.026258 
1 1 1   31   12   25 o   3.9931   1.1612   13.976   14.339   11.918   25.399   14.938   17.372   4.0873   1.7482   3.8988   1.5288 0.1885631 2.322408 
1 1 1   31   12   26 o   3.9292   1.1464   13.869   14.220   13.961   23.692   13.818   17.778   4.0483   1.7082   3.8101   1.5293 0.2382793 2.292736 
1 1 1   31   13    0 o   16.549   1.1556  280.577   38.249  280.577   38.249   0.0000   0.0000   16.549   1.1556  ?   ?       ?      ? 
1 1 1   31   13    1 o   7.6274   1.8170   64.008   27.323   64.008   27.323   0.0000   0.0000   7.6274   1.8170  ?   ?       ?      ? 
1 1 1   31   13    2 o   9.3757   1.5379   91.883   28.838   91.883   28.838   0.0000   0.0000   9.3757   1.5379  ?   ?       ?      ? 
1 1 1   31   13    3 o   6.2432   1.9400   42.216   26.778   42.216   26.778   0.0000   0.0000   6.2432   1.9400  ?   ?       ?      ? 
1 1 1   31   13    4 o   8.6523   1.7186   81.807   28.691   81.807   28.691   0.0000   0.0000   8.6523   1.7186  ?   ?       ?      ? 
1 1 1   31   13    5 o   6.2604   1.9453   42.872   26.926   42.872   26.926   0.0000   0.0000   6.2604   1.9453  ?   ?       ?      ? 
1 1 1   31   13    6 o   7.8849   1.8317   69.308   28.334   69.308   28.334   0.0000   0.0000   7.8849   1.8317  ?   ?       ?      ? 
1 1 1   31   13    7 o   5.9811   1.3639   37.604   19.207   23.632   26.851   52.244   27.485   5.1403   1.9291   6.8219   1.9287 -1.681615 2.727853 
1 1 1   31   13    8 o   7.5603   1.3643   65.309   21.451   86.767   29.950   42.707   30.738   8.8566   1.7529   6.2640   2.0910 2.592640 2.728566 
1 1 1   31   13    9 o   9.6465   1.2181  104.414   22.367  127.209   30.600   78.262   32.776   11.010   1.3897   8.2833   2.0009 2.726247 2.436168 
1 1 1   31   13   10 o   9.0675   1.2531   94.863   21.854  123.186   29.718   61.508   32.249   10.829   1.3721   7.3057   2.0972 3.523662 2.506128 
1 1 1   31   13   11 o   14.970   0.7444  225.536   21.193  249.910   36.830  213.471   25.913   15.496   1.1883   14.444   0.8970 1.052250 1.488862 
1 1 1   31   13   12 o   4.2725   1.1949   12.913   14.495   15.671   24.838   11.489   17.849   4.5874   1.8187   3.9577   1.5503 0.6297197 2.389809 
1 1 1   31   13   13 o   7.3510   0.9505   58.734   13.495   71.130   19.000   46.114   19.170   8.2607   1.1500   6.4413   1.5137 1.819377 1.901004 
1 1 1   31   13   14 o   4.2013   1.1063   15.721   12.522   19.083   17.495   12.189   17.930   4.4105   1.5724   3.9920   1.5565 0.4185033 2.212517 
1 1 1   31   13   15 o   2.7746   0.9023 -12.9022   11.816 -23.1056   16.670  -2.5990   16.751   2.4225   1.1660   3.1266   1.3774 -0.7041395 1.804680 
1 1 1   31   13   16 o   7.9716   0.9128   68.466   14.123   59.072   19.745   78.305   20.208   7.3173   1.4002   8.6259   1.1714 -1.308560 1.825580 
1 1 1   31   13   17 o   3.6587   1.0018   3.7447   12.061 -14.9822   16.893   23.213   17.224   2.6654   1.2508   4.6519   1.5652 -1.986528 2.003613 
1 1 1   31   13   18 o   6.7551   1.0275   52.450   13.772   36.804   20.185   66.076   18.837   5.6350   1.6711   7.8752   1.1959 -2.240282 2.054967 
1 1 1   31   13   19 o   2.9156   0.9358  -6.6283   11.871  -9.9061   17.565  -3.8724   16.106   2.8691   1.3220   2.9621   1.3250 -0.9300160E-01 1.871675 
1 1 1   31   13   20 o   5.9863   1.1069   42.772   13.518   36.021   20.044   48.403   18.307   5.4965   1.6733   6.4761   1.4496 -0.9795837 2.213888 
1 1 1   31   13   21 o   3.9770   1.1408   9.6336   13.807   22.051   23.070   2.7044   17.234   4.6254   1.7759   3.3287   1.4323 1.296628 2.281516 
1 1 1   31   13   22 o   6.4997   1.1853   53.432   15.375   44.444   25.920   58.311   19.097   5.8907   1.9180   7.1087   1.3930 -1.217988 2.370514 
1 1 1   31   13   23 o   8.8160   1.0641   95.345   16.718   78.825   28.495  104.018   20.645   7.8283   1.8494   9.8037   1.0529 -1.975347 2.128143 
1 1 1   31   13   24 o   9.8137   0.9036  107.042   16.783  114.627   28.999  103.222   20.579   9.8922   1.4658   9.7353   1.0569 0.1569366 1.807100 
1 1 1   31   13   25 o   3.1262   0.9983 -10.1897   13.068   13.235   21.970 -23.0138   16.256   3.9600   1.6564   2.2924   1.1148 1.667505 1.996638 
1 1 1   31   14    0 o   13.644   0.8498  188.854   23.189  188.854   23.189   0.0000   0.0000   13.644   0.8498  ?   ?       ?      ? 
1 1 1   31   14    1 o   30.844   0.8288  964.954   51.129  964.954   51.129   0.0000   0.0000   30.844   0.8288  ?   ?       ?      ? 
1 1 1   31   14    2 o   7.3926   1.4994   59.120   21.411   59.120   21.411   0.0000   0.0000   7.3926   1.4994  ?   ?       ?      ? 
1 1 1   31   14    3 o   10.983   1.0897  123.835   23.936  123.835   23.936   0.0000   0.0000   10.983   1.0897  ?   ?       ?      ? 
1 1 1   31   14    4 o   6.5372   1.9183   47.555   26.719   47.555   26.719   0.0000   0.0000   6.5372   1.9183  ?   ?       ?      ? 
1 1 1   31   14    5 o   5.1917   1.8971   25.489   25.659   25.489   25.659   0.0000   0.0000   5.1917   1.8971  ?   ?       ?      ? 
1 1 1   31   14    6 o   8.0398   1.8871   72.736   29.822   72.736   29.822   0.0000   0.0000   8.0398   1.8871  ?   ?       ?      ? 
1 1 1   31   14    7 o   11.355   1.0259  135.191   23.244  124.988   31.652  147.134   34.244   10.892   1.4530   11.819   1.4487 -0.9274216 2.051807 
1 1 1   31   14    8 o   6.0326   1.3224   35.082   19.499   9.7918   26.271   66.107   29.097   4.4326   1.8290   7.6327   1.9105 -3.200133 2.644887 
1 1 1   31   14    9 o   3.7836   1.1849  -5.5470   17.752 -11.4994   23.974   1.6791   26.415   3.4630   1.5762   4.1043   1.7696 -0.6413171 2.369782 
1 1 1   31   14   10 o   8.7660   1.2389   84.594   21.323   51.843   28.790  124.387   31.735   6.7198   1.9965   10.812   1.4676 -4.092444 2.477822 
1 1 1   31   14   11 o   3.1510   1.0199 -10.2308   14.071 -17.2260   23.584  -6.3641   17.534   3.2439   1.5076   3.0581   1.3741 0.1858075 2.039842 
1 1 1   31   14   12 o   6.0501   1.1105   41.721   13.643   33.880   20.984   47.463   17.957   5.5281   1.7172   6.5722   1.4085 -1.044041 2.220963 
1 1 1   31   14   13 o   6.8135   1.0008   50.986   13.432   62.519   18.916   39.254   19.078   7.7133   1.2262   5.9138   1.5821 1.799500 2.001606 
1 1 1   31   14   14 o   7.1304   1.0200   56.238   14.015   56.100   20.567   56.357   19.150   7.0983   1.4959   7.1626   1.3870 -0.6424952E-01 2.039939 
1 1 1   31   14   15 o   4.1260   1.0918   13.664   12.559   23.858   18.432   4.8317   17.157   4.7449   1.6191   3.5071   1.4651 1.237827 2.183561 
1 1 1   31   14   16 o   7.8606   0.8911   65.822   13.986   66.523   20.415   65.202   19.199   7.8868   1.2943   7.8345   1.2253 0.5228996E-01 1.782274 
1 1 1   31   14   17 o   4.5507   1.1986   18.875   14.265   28.150   23.467   13.438   17.966   5.0909   1.8204   4.0104   1.5597 1.080552 2.397177 
1 1 1   31   14   18 o   6.2335   1.0511   52.128   15.234   6.2984   26.877   73.819   18.490   4.1406   1.7851   8.3265   1.1103 -4.185965 2.102279 
1 1 1   31   14   19 o   3.8361   1.0997   3.1856   13.574   26.187   22.511  -9.9548   17.015   4.8663   1.7771   2.8058   1.2957 2.060506 2.199300 
1 1 1   31   14   20 o   8.2132   1.0156   73.786   15.742   87.449   26.583   66.407   19.535   8.6336   1.5984   7.7929   1.2534 0.8407011 2.031229 
1 1 1   31   14   21 o   6.8785   1.1517   57.169   15.037   56.346   25.813   57.591   18.501   6.6600   1.8642   7.0971   1.3528 -0.4370546 2.303325 
1 1 1   31   14   22 o   3.0365   0.9597  -3.8302   11.959   4.1157   18.020 -10.0849   15.987   3.4058   1.4650   2.6672   1.2401 0.7385812 1.919435 
1 1 1   31   14   23 o   3.8090   1.0657   13.316   12.065   11.018   17.823   15.260   16.391   3.7176   1.5170   3.9004   1.4971 -0.1827755 2.131306 
1 1 1   31   14   24 o   5.2059   0.9914   30.074   12.930   60.228   18.791   2.9618   17.818   7.1252   1.3684   3.2866   1.4349 3.838589 1.982781 
1 1 1   31   15    0 o   7.9326   1.1779   64.920   18.688   64.920   18.688   0.0000   0.0000   7.9326   1.1779  ?   ?       ?      ? 
1 1 1   31   15    1 f   12.762   0.9774  166.491   24.947  166.491   24.947   0.0000   0.0000   12.762   0.9774  ?   ?       ?      ? 
1 1 1   31   15    2 o   18.523   0.8558  349.073   31.705  349.073   31.705   0.0000   0.0000   18.523   0.8558  ?   ?       ?      ? 
1 1 1   31   15    3 o   7.0321   1.5775   54.272   21.639   54.272   21.639   0.0000   0.0000   7.0321   1.5775  ?   ?       ?      ? 
1 1 1   31   15    4 o   14.691   0.8721  219.906   25.623  219.906   25.623   0.0000   0.0000   14.691   0.8721  ?   ?       ?      ? 
1 1 1   31   15    5 o   4.6139   1.6113   20.939   18.297   20.939   18.297   0.0000   0.0000   4.6139   1.6113  ?   ?       ?      ? 
1 1 1   31   15    6 o   10.482   1.4522  115.939   30.443  115.939   30.443   0.0000   0.0000   10.482   1.4522  ?   ?       ?      ? 
1 1 1   31   15    7 o   13.273   0.9757  189.890   25.134  227.611   34.425  146.831   36.780   14.816   1.1618   11.729   1.5679 3.086301 1.951395 
1 1 1   31   15    8 o   5.4929   1.3734   31.043   18.993   25.048   27.243   36.711   26.492   5.1800   1.9433   5.8057   1.9412 -0.6257658 2.746789 
1 1 1   31   15    9 o   5.3810   1.3471   30.004   18.132   30.770   25.371   29.205   25.922   5.4182   1.8971   5.3439   1.9130 0.7436371E-01 2.694189 
1 1 1   31   15   10 o   4.4304   1.2399  -3.8354   15.485   42.609   32.042 -17.9864   17.687   6.1843   2.1338   2.6764   1.2634 3.507853 2.479790 
1 1 1   31   15   11 o   9.7371   1.1518  115.497   18.209   81.951   34.854  128.091   21.356   8.3231   2.0952   11.151   0.9576 -2.828130 2.303689 
1 1 1   31   15   12 o   3.4811   1.4724   3.1957   17.670   0.0000   0.0000   3.1957   17.670  ?   ?    3.4811   1.4724      ?      ? 
1 1 1   31   15   13 o   2.5369   1.1928 -14.7263   15.491   0.0000   0.0000 -14.7263   15.491  ?   ?    2.5369   1.1928      ?      ? 
1 1 1   31   15   14 o   4.9843   1.5876   27.381   17.826   0.0000   0.0000   27.381   17.826  ?   ?    4.9843   1.5876      ?      ? 
1 1 1   31   15   15 o   13.885   0.8868  199.149   24.628   0.0000   0.0000  199.149   24.628  ?   ?    13.885   0.8868      ?      ? 
1 1 1   31   15   16 o   10.771   0.9915  121.272   21.358   0.0000   0.0000  121.272   21.358  ?   ?    10.771   0.9915      ?      ? 
1 1 1   31   15   17 o   6.8823   1.4235   53.873   18.947   0.0000   0.0000   53.873   18.947  ?   ?    6.8823   1.4235      ?      ? 
1 1 1   31   15   18 o   5.2189   1.0621   29.958   12.737   49.096   18.710   13.428   17.389   6.5122   1.4712   3.9256   1.5323 2.586575 2.124219 
1 1 1   31   15   19 o   3.0793   0.9717  -3.0878   12.164  -1.4822   17.681  -4.5304   16.760   3.1813   1.4076   2.9773   1.3401 0.2040329 1.943496 
1 1 1   31   15   20 o   4.0585   1.0780   15.050   12.215   24.591   17.956   6.8320   16.664   4.6378   1.5975   3.4792   1.4479 1.158587 2.156020 
1 1 1   31   15   21 o   2.7126   0.8843 -12.8180   11.481   1.6290   16.962 -25.0351   15.598   3.2181   1.4026   2.2070   1.0774 1.011101 1.768669 
1 1 1   31   15   22 o   7.2049   1.0013   62.133   13.974   47.276   20.407   75.249   19.175   6.1550   1.6315   8.2549   1.1614 -2.099868 2.002624 
1 1 1   31   15   23 o   5.2009   1.0947   32.338   12.887   48.811   19.253   18.965   17.347   6.2683   1.5455   4.1336   1.5507 2.134756 2.189360 
1 1 1   31   15   24 o   3.6586   1.0553   11.525   12.176   12.073   17.754   11.038   16.730   3.7114   1.5142   3.6058   1.4704 0.1055644 2.110644 
1 1 1   31   16    0 o   10.282   1.0118  108.397   20.807  108.397   20.807   0.0000   0.0000   10.282   1.0118  ?   ?       ?      ? 
1 1 1   31   16    1 o   6.6738   1.5652   48.986   20.530   48.986   20.530   0.0000   0.0000   6.6738   1.5652  ?   ?       ?      ? 
1 1 1   31   16    2 o   8.8360   1.2364   81.114   21.850   81.114   21.850   0.0000   0.0000   8.8360   1.2364  ?   ?       ?      ? 
1 1 1   31   16    3 o   10.953   1.0837  123.635   23.741  123.635   23.741   0.0000   0.0000   10.953   1.0837  ?   ?       ?      ? 
1 1 1   31   16    4 o   3.3287   1.4220   1.0988   16.767   1.0988   16.767   0.0000   0.0000   3.3287   1.4220  ?   ?       ?      ? 
1 1 1   31   16    5 o   6.4915   1.5751   46.679   20.241   46.679   20.241   0.0000   0.0000   6.4915   1.5751  ?   ?       ?      ? 
1 1 1   31   16    6 o   5.2646   1.4141   25.104   20.438   29.104   30.750   21.938   27.354   5.5034   2.0646   5.0258   1.9328 0.4775882 2.828123 
1 1 1   31   16    7 o   4.6455   1.3628   11.521   20.547   11.399   31.992   11.607   26.806   4.7817   1.9994   4.5092   1.8525 0.2725058 2.725681 
1 1 1   31   16    8 o   12.652   1.3728  169.615   34.737   0.0000   0.0000  169.615   34.737  ?   ?    12.652   1.3728      ?      ? 
1 1 1   31   16    9 o   4.3877   1.8247   9.5689   26.441   0.0000   0.0000   9.5689   26.441  ?   ?    4.3877   1.8247      ?      ? 
1 1 1   31   16   10 o   10.569   1.0110  115.567   21.372   0.0000   0.0000  115.567   21.372  ?   ?    10.569   1.0110      ?      ? 
1 1 1   31   16   11 o   11.823   0.9606  144.349   22.713   0.0000   0.0000  144.349   22.713  ?   ?    11.823   0.9606      ?      ? 
1 1 1   31   16   12 o   3.8090   1.1488   4.4712   13.807   5.8223   27.159   4.0004   16.034   4.2430   1.8111   3.3750   1.4137 0.8680151 2.297504 
1 1 1   31   16   13 o   3.1841   0.9902  -3.3808   12.630 -19.7717   21.188   5.6531   15.730   2.9366   1.3851   3.4315   1.4155 -0.4948766 1.980489 
1 1 1   31   16   14 o   10.004   0.7551  105.508   15.020   96.846   21.773  113.374   20.747   9.5794   1.1364   10.429   0.9947 -0.8494205 1.510262 
1 1 1   31   16   15 o   3.0071   0.9533  -5.2112   11.897  -0.9066   17.306  -9.0689   16.383   3.2139   1.4083   2.8003   1.2853 0.4135714 1.906636 
1 1 1   31   16   16 o   9.1515   1.0765   85.750   17.257  118.474   34.380   74.728   19.953   9.9747   1.7891   8.3283   1.1979 1.646365 2.153089 
1 1 1   31   16   17 o   3.8045   1.1600  -9.0178   14.010   30.183   29.924 -20.0218   15.854   5.2276   2.0184   2.3815   1.1440 2.846124 2.320083 
1 1 1   31   16   18 o   6.6607   1.2468   54.382   15.835   53.115   30.213   54.862   18.594   6.3946   2.0700   6.9268   1.3905 -0.5322757 2.493634 
1 1 1   31   16   19 o   3.2076   1.0432  -5.4544   13.740 -21.0488   28.950  -0.9208   15.610   3.4008   1.6087   3.0143   1.3287 0.3865030 2.086445 
1 1 1   31   16   20 o   4.0713   1.1872   8.4932   13.912   29.139   27.778   1.5813   16.073   4.9958   1.9403   3.1467   1.3685 1.849076 2.374368 
1 1 1   31   16   21 o   5.2154   1.3015   32.759   15.471   38.588   30.935   30.815   17.866   5.4168   2.0620   5.0140   1.5885 0.4028096 2.602915 
1 1 1   31   16   22 o   6.7950   1.2867   53.073   16.125   84.174   32.122   42.595   18.645   7.7540   2.0428   5.8360   1.5652 1.917975 2.573487 
1 1 1   31   16   23 o   3.6085   1.1129   6.8553   14.350  -7.5152   29.273   11.401   16.464   3.6033   1.6763   3.6138   1.4642 -0.1046872E-01 2.225703 
1 1 1   31   17    0 o   7.1154   1.5286   55.547   21.105   55.547   21.105   0.0000   0.0000   7.1154   1.5286  ?   ?       ?      ? 
1 1 1   31   17    1 o   13.322   1.0171  182.465   27.099  182.465   27.099   0.0000   0.0000   13.322   1.0171  ?   ?       ?      ? 
1 1 1   31   17    2 o   21.159   0.8639  457.038   36.560  457.038   36.560   0.0000   0.0000   21.159   0.8639  ?   ?       ?      ? 
1 1 1   31   17    3 o   4.7441   2.0422   5.2405   35.065   5.2405   35.065   0.0000   0.0000   4.7441   2.0422  ?   ?       ?      ? 
1 1 1   31   17    4 o   13.229   1.3128  184.095   34.734  184.095   34.734   0.0000   0.0000   13.229   1.3128  ?   ?       ?      ? 
1 1 1   31   17    5 o   6.3761   1.8196   46.217   24.347   46.217   24.347   0.0000   0.0000   6.3761   1.8196  ?   ?       ?      ? 
1 1 1   31   17    6 o   5.2139   1.9389   26.364   27.002   0.0000   0.0000   26.364   27.002  ?   ?    5.2139   1.9389      ?      ? 
1 1 1   31   17    7 o   4.4000   1.8171   10.532   25.962   0.0000   0.0000   10.532   25.962  ?   ?    4.4000   1.8171      ?      ? 
1 1 1   31   17    8 o   3.5305   1.6030 -10.0629   24.601   0.0000   0.0000 -10.0629   24.601  ?   ?    3.5305   1.6030      ?      ? 
1 1 1   31   17    9 o   2.7573   1.2677 -10.0778   16.033   0.0000   0.0000 -10.0778   16.033  ?   ?    2.7573   1.2677      ?      ? 
1 1 1   31   17   10 f   4.3403   1.2577   8.6958   15.134   23.987   31.191   3.9876   17.308   5.1985   2.0453   3.4821   1.4641 1.716437 2.515377 
1 1 1   31   17   11 o   4.0761   1.1810  -0.7867   14.052   30.904   28.519 -10.9476   16.148   5.4230   1.9972   2.7292   1.2610 2.693848 2.361983 
1 1 1   31   17   12 o   6.4417   1.0438   49.646   13.807   26.809   21.559   65.526   17.978   4.9980   1.7489   7.8854   1.1400 -2.887389 2.087580 
1 1 1   31   17   13 o   7.0404   0.9875   55.496   13.559   44.175   19.513   66.064   18.853   6.2001   1.5716   7.8806   1.1962 -1.680527 1.975009 
1 1 1   31   17   14 o   6.3232   1.0670   45.696   13.262   49.701   19.813   42.445   17.850   6.5637   1.5364   6.0828   1.4811 0.4809103 2.134097 
1 1 1   31   17   15 o   9.9237   0.7504  104.665   14.865  103.743   21.631  105.489   20.461   9.8625   1.0967   9.9848   1.0246 -0.1223135 1.500816 
1 1 1   31   17   16 f   4.7639   1.1216   25.372   12.612   31.799   18.557   19.856   17.192   5.2000   1.6148   4.3279   1.5570 0.8721657 2.243207 
1 1 1   31   17   17 o   5.4004   1.1048   34.621   12.605   33.048   18.784   35.909   17.002   5.2732   1.6226   5.5275   1.4997 -0.2542963 2.209511 
1 1 1   31   17   18 o   3.9238   1.0776   12.584   12.250   22.035   18.758   5.5556   16.176   4.4740   1.6240   3.3735   1.4168 1.100533 2.155130 
1 1 1   31   17   19 o   9.1092   0.8164   92.616   14.442   70.956   20.780  112.854   20.086   7.9452   1.3077   10.273   0.9776 -2.327974 1.632723 
1 1 1   31   17   20 f   5.5241   1.0370   38.114   12.701   19.169   18.898   53.722   17.153   4.2315   1.6114   6.8166   1.3057 -2.585157 2.074007 
1 1 1   31   17   21 o   3.6400   0.9411   5.9327   11.769 -25.2336   18.077   28.864   15.506   2.4180   1.1758   4.8620   1.4698 -2.443987 1.882297 
1 1 1   31   17   22 o   4.6247   1.1890   27.509   15.334   3.1064   30.593   35.698   17.721   3.9494   1.7910   5.2999   1.5643 -1.350529 2.377950 
1 1 1   31   18    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   31   18    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   31   18    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   31   18    3 o   5.3963   2.1038   25.911   32.751   25.911   32.751   0.0000   0.0000   5.3963   2.1038  ?   ?       ?      ? 
1 1 1   31   18    4 o   12.953   1.2056  175.656   31.232  175.656   31.232   0.0000   0.0000   12.953   1.2056  ?   ?       ?      ? 
1 1 1   31   18    5 o   4.5774   1.6223   20.872   18.598   20.872   18.598   0.0000   0.0000   4.5774   1.6223  ?   ?       ?      ? 
1 1 1   31   18    6 o   6.5774   1.4515   48.922   21.023   61.497   32.783   40.138   27.399   7.1885   2.1292   5.9663   1.9734 1.222234 2.903046 
1 1 1   31   18    7 o   7.6710   1.3511   67.258   21.336   96.446   31.782   43.311   28.787   9.1963   1.7924   6.1458   2.0223 3.050572 2.702264 
1 1 1   31   18    8 o   10.396   0.9934  114.021   17.863  119.736   35.780  112.124   20.616   10.389   1.7220   10.402   0.9909 -0.1309109E-01 1.986774 
1 1 1   31   18    9 o   3.5267   1.0782   1.6117   13.663 -23.3820   27.992   9.4291   15.655   3.4007   1.6004   3.6528   1.4452 -0.2521105 2.156363 
1 1 1   31   18   10 o   4.1912   1.2114   0.1927   14.151   34.189   30.396  -9.2152   15.990   5.6112   2.0626   2.7711   1.2711 2.840152 2.422754 
1 1 1   31   18   11 f   5.5161   1.1185   38.978   14.797   1.1291   29.171   52.090   17.169   4.1525   1.8238   6.8798   1.2953 -2.727356 2.236995 
1 1 1   31   18   12 o   4.7698   1.1455   21.639   13.519   39.008   21.296   9.9137   17.497   5.7692   1.7178   3.7704   1.5158 1.998862 2.290932 
1 1 1   31   18   13 o   2.5260   0.8460 -16.1854   11.301 -13.5465   16.894 -18.3221   15.202   2.6846   1.2570   2.3673   1.1326 0.3173621 1.691980 
1 1 1   31   18   14 o   5.6250   1.0481   36.935   12.645   21.635   17.930   52.075   17.836   4.4747   1.5922   6.7754   1.3634 -2.300725 2.096192 
1 1 1   31   18   15 o   5.4684   1.0961   35.518   12.652   30.255   18.717   39.946   17.169   5.0811   1.6276   5.8558   1.4686 -0.7747254 2.192240 
1 1 1   31   18   16 o   4.6713   1.0806   24.618   12.213   14.326   17.701   33.968   16.872   3.9742   1.5474   5.3684   1.5087 -1.394211 2.161189 
1 1 1   31   18   17 o   2.5600   0.8535 -13.8558   11.328 -16.4992   16.973 -11.7320   15.213   2.5726   1.2212   2.5474   1.1927 0.2519655E-01 1.707044 
1 1 1   31   18   18 o   10.996   0.7106  129.556   15.585  143.459   22.639  117.032   21.487   11.576   0.9778   10.417   1.0313 1.158954 1.421209 
1 1 1   31   18   19 o   5.2157   1.1270   33.808   12.891   30.854   19.237   36.217   17.368   4.9951   1.6536   5.4363   1.5318 -0.4412575 2.254095 
1 1 1   31   18   20 o   4.7408   1.0755   27.432   12.386   14.713   18.231   38.336   16.881   3.9039   1.5549   5.5777   1.4863 -1.673866 2.151015 
1 1 1   31   18   21 o   4.8747   0.9665   23.686   12.262   55.444   18.356  -1.8994   16.477   6.7811   1.3999   2.9684   1.3330 3.812720 1.933052 
1 1 1   31   19    0 o   9.3708   1.1609   91.655   21.757   91.655   21.757   0.0000   0.0000   9.3708   1.1609  ?   ?       ?      ? 
1 1 1   31   19    1 o   6.9278   1.6310   53.999   22.224   53.999   22.224   0.0000   0.0000   6.9278   1.6310  ?   ?       ?      ? 
1 1 1   31   19    2 o   9.8514   1.8064  109.966   34.279  109.966   34.279   0.0000   0.0000   9.8514   1.8064  ?   ?       ?      ? 
1 1 1   31   19    3 o   8.0746   1.9441   76.074   31.020   76.074   31.020   0.0000   0.0000   8.0746   1.9441  ?   ?       ?      ? 
1 1 1   31   19    4 o   3.5071   1.4541   5.2644   16.721   5.2644   16.721   0.0000   0.0000   3.5071   1.4541  ?   ?       ?      ? 
1 1 1   31   19    5 o   2.3713   1.1388 -21.0479   15.688 -21.0479   15.688   0.0000   0.0000   2.3713   1.1388  ?   ?       ?      ? 
1 1 1   31   19    6 f   8.3136   1.4530   88.960   25.555  111.103   31.951   49.643   42.576   10.074   1.5858   6.5531   2.4351 3.520974 2.905928 
1 1 1   31   19    7 o   13.927   0.8254  199.511   20.556  215.448   39.557  193.615   24.059   14.145   1.3983   13.709   0.8775 0.4361496 1.650825 
1 1 1   31   19    8 o   5.7345   1.2463   38.091   14.768   32.732   29.430   39.894   17.073   5.5137   2.0291   5.9554   1.4475 -0.4416780 2.492518 
1 1 1   31   19    9 o   3.6101   1.1316  -0.2753   13.955  -1.1194   29.180  -0.0250   15.890   4.0789   1.8063   3.1414   1.3634 0.9375067 2.263131 
1 1 1   31   19   10 o   5.8157   1.1903   43.575   15.023   16.903   31.380   51.506   17.111   4.8104   1.9931   6.8209   1.3018 -2.010501 2.380565 
1 1 1   31   19   11 o   10.613   0.9307  113.948   17.865  144.703   34.846  102.981   20.808   11.357   1.5340   9.8681   1.0543 1.489431 1.861422 
1 1 1   31   19   12 o   5.7241   1.1206   38.594   13.140   38.576   20.572   38.607   17.077   5.6814   1.6875   5.7667   1.4748 -0.8534956E-01 2.241183 
1 1 1   31   19   13 o   6.4223   0.9607   45.908   13.389   84.211   19.823   13.774   18.156   8.8627   1.1183   3.9818   1.5625 4.880898 1.921447 
1 1 1   31   19   14 o   8.1752   0.8525   72.640   13.905   72.709   20.361   72.580   19.036   8.1552   1.2483   8.1951   1.1615 -0.3984737E-01 1.705084 
1 1 1   31   19   15 o   4.7227   1.1110   25.825   12.278   25.036   17.785   26.544   16.970   4.6701   1.5904   4.7752   1.5518 -0.1050925 2.222036 
1 1 1   31   19   16 o   5.3666   1.1236   34.953   12.886   35.510   19.042   34.484   17.501   5.3879   1.6289   5.3453   1.5480 0.4258394E-01 2.247106 
1 1 1   31   19   17 o   8.2570   0.8741   76.461   13.980   89.434   20.241   64.627   19.332   9.0394   1.1196   7.4745   1.3425 1.564866 1.748101 
1 1 1   31   19   18 o   4.4871   1.1132   23.406   12.309   27.305   18.521   20.321   16.473   4.7402   1.6229   4.2340   1.5240 0.5061450 2.226346 
1 1 1   31   19   19 o   4.6099   1.1101   25.737   12.288   30.893   18.147   21.370   16.699   4.9491   1.6044   4.2707   1.5348 0.6783853 2.220299 
1 1 1   31   20    0 o   5.5330   1.6576   34.374   19.785   34.374   19.785   0.0000   0.0000   5.5330   1.6576  ?   ?       ?      ? 
1 1 1   31   20    1 o   3.6586   1.5949  -0.2481   21.939  -0.2481   21.939   0.0000   0.0000   3.6586   1.5949  ?   ?       ?      ? 
1 1 1   31   20    2 o   10.991   1.1181  126.413   24.579  126.413   24.579   0.0000   0.0000   10.991   1.1181  ?   ?       ?      ? 
1 1 1   31   20    3 o   6.4137   1.7089   47.319   22.316   47.319   22.316   0.0000   0.0000   6.4137   1.7089  ?   ?       ?      ? 
1 1 1   31   20    4 o   4.2516   1.5569   17.307   17.295   17.307   17.295   0.0000   0.0000   4.2516   1.5569  ?   ?       ?      ? 
1 1 1   31   20    5 o   9.3563   1.1062   91.908   20.700   91.908   20.700   0.0000   0.0000   9.3563   1.1062  ?   ?       ?      ? 
1 1 1   31   20    6 o   4.2042   1.2504   5.2259   17.195   20.927   29.395  -2.9412   21.201   4.9387   1.9720   3.4697   1.5380 1.468924 2.500865 
1 1 1   31   20    7 o   3.1454   1.0498 -30.0620   15.237   3.3263   28.224 -43.7952   18.101   4.1629   1.8120   2.1278   1.0606 2.035132 2.099534 
1 1 1   31   20    8 o   9.8241   1.0320  107.167   18.255  107.154   32.238  107.174   22.148   9.5832   1.7464   10.065   1.1002 -0.4818668 2.064039 
1 1 1   31   20    9 o   6.9401   1.2167   45.252   16.527   99.648   31.413   24.433   19.434   9.1571   1.7793   4.7230   1.6600 4.434128 2.433424 
1 1 1   31   20   10 o   4.6297   1.2533   19.990   15.197   28.902   27.474   16.061   18.242   5.1282   1.9453   4.1311   1.5808 0.9970903 2.506663 
1 1 1   31   20   11 o   5.2495   1.1413   32.830   13.713   21.450   20.720   41.699   18.292   4.5378   1.6963   5.9612   1.5274 -1.423316 2.282584 
1 1 1   31   20   12 o   5.9768   0.9042   40.024   14.068  -9.0991   20.566   83.226   19.287   3.1379   1.4401   8.8158   1.0939 -5.677935 1.808455 
1 1 1   31   20   13 o   8.2957   0.7966   73.947   13.174   78.004   19.595   70.602   17.795   8.4872   1.1544   8.1042   1.0979 0.3830442 1.593124 
1 1 1   31   20   14 o   7.7713   0.9184   68.827   13.679   59.034   20.164   77.176   18.618   7.0950   1.4694   8.4477   1.1020 -1.352691 1.836703 
1 1 1   31   20   15 o   3.7440   1.0540   11.704   12.081   5.4651   17.978   16.841   16.313   3.4653   1.4762   4.0227   1.5048 -0.5574689 2.107992 
1 1 1   31   20   16 f   9.1013   0.8054   91.166   14.649   88.570   20.900   93.672   20.538   8.9532   1.1672   9.2494   1.1102 -0.2961912 1.610892 
1 1 1   31   20   17 o   3.4062   1.0240   3.9852   12.435  -4.1850   16.826   13.819   18.460   2.9322   1.3291   3.8802   1.5580 -0.9480102 2.047915 
1 1 1   31   20   18 o   4.3536   1.0939   20.586   12.809   7.7490   17.643   34.891   18.624   3.4889   1.4732   5.2182   1.6173 -1.729314 2.187706 
1 1 1   31   21    0 o   12.612   0.9237  164.527   23.299  164.527   23.299   0.0000   0.0000   12.612   0.9237  ?   ?       ?      ? 
1 1 1   31   21    1 o   9.2058   1.2810   90.451   23.586   90.451   23.586   0.0000   0.0000   9.2058   1.2810  ?   ?       ?      ? 
1 1 1   31   21    2 o   8.2427   1.3644   73.252   22.492   73.252   22.492   0.0000   0.0000   8.2427   1.3644  ?   ?       ?      ? 
1 1 1   31   21    3 o   5.5371   1.7330   35.218   21.325   35.218   21.325   0.0000   0.0000   5.5371   1.7330  ?   ?       ?      ? 
1 1 1   31   21    4 o   9.2830   0.9165   92.327   16.017   64.445   21.448  127.485   24.084   7.5686   1.4699   10.997   1.0950 -3.428941 1.832932 
1 1 1   31   21    5 o   5.4651   1.0232   26.471   13.693  -0.2421   17.720   66.063   21.573   3.2776   1.4310   7.6525   1.4629 -4.374902 2.046376 
1 1 1   31   21    6 o   6.3148   1.3486   44.909   17.737   64.313   30.861   35.339   21.674   7.1454   2.0516   5.4843   1.7509 1.661084 2.697222 
1 1 1   31   21    7 o   5.5188   1.2145   36.709   17.892  -1.6737   30.091   57.701   22.253   4.0386   1.8084   6.9991   1.6215 -2.960493 2.428922 
1 1 1   31   21    8 o   5.6553   1.3013   39.566   17.760   23.593   28.222   50.040   22.853   4.8858   1.9382   6.4248   1.7369 -1.538982 2.602578 
1 1 1   31   21    9 o   5.5856   1.3759   36.666   18.261   44.194   30.561   32.485   22.773   5.9255   2.0817   5.2457   1.7996 0.6797810 2.751702 
1 1 1   31   21   10 o   7.4496   1.2979   69.560   19.105   63.301   29.971   73.844   24.795   6.9993   2.0254   7.8998   1.6236 -0.9004664 2.595842 
1 1 1   31   21   11 o   11.108   0.8495  137.018   18.369  152.161   24.435  117.340   27.855   11.954   1.0221   10.262   1.3572 1.692328 1.699033 
1 1 1   31   21   12 o   5.0241   1.2817   29.737   16.128   30.432   19.939   28.423   27.426   5.0412   1.6841   5.0069   1.9326 0.3433895E-01 2.563461 
1 1 1   31   21   13 o   10.664   0.8798  122.543   18.012  113.122   22.227  140.566   30.742   10.210   1.0884   11.118   1.3826 -0.9072113 1.759588 
1 1 1   31   21   14 o   4.7821   1.2081   28.013   15.170   34.651   18.355   13.711   26.943   5.2995   1.5986   4.2647   1.8117 1.034831 2.416144 
1 1 1   31   21   15 f   4.5898   1.2750   23.350   15.590   24.945   17.475   17.132   34.514   4.5714   1.5759   4.6083   2.0048 -0.3685760E-01 2.550007 
1 1 1   31   21   16 o   4.2797   1.2928   12.183   16.144   7.1279   18.081   32.062   35.856   3.4958   1.4846   5.0635   2.1169 -1.567669 2.585580 
1 1 1   31   21   17 o   5.3947   1.3886   34.852   16.284   29.961   18.072   55.967   37.551   4.8599   1.6024   5.9295   2.2683 -1.069563 2.777211 
1 1 1   31   22    0 o   4.8495   1.1616   25.337   13.324   21.389   17.544   30.719   20.481   4.5006   1.5774   5.1984   1.7055 -0.6978650 2.323178 
1 1 1   31   22    1 o   6.5040   1.1406   49.269   14.786   52.890   20.983   45.697   20.840   6.7607   1.5802   6.2473   1.6452 0.5134220 2.281135 
1 1 1   31   22    2 o   10.031   0.8669  108.638   17.316  116.989   24.179   99.845   24.811   10.468   1.1549   9.5939   1.2931 0.8740940 1.733724 
1 1 1   31   22    3 o   8.0003   1.0511   72.981   16.175   71.918   22.201   74.184   23.614   7.9617   1.4475   8.0389   1.5245 -0.7716036E-01 2.102262 
1 1 1   31   22    4 o   8.2737   1.0204   83.032   15.465  107.983   20.540   50.372   23.500   10.107   1.0161   6.4400   1.7699 3.667429 2.040795 
1 1 1   31   22    5 o   14.180   0.7358  219.277   19.949  239.205   25.611  188.537   31.809   15.163   0.8445   13.198   1.2051 1.964433 1.471535 
1 1 1   31   22    6 o   8.3510   1.1427   86.476   16.878   67.576   30.325   94.958   20.315   7.2668   2.0159   9.4352   1.0766 -2.168350 2.285316 
1 1 1   31   22    7 o   4.6256   1.2136   23.196   15.395   5.0580   29.003   30.311   18.165   4.1664   1.8245   5.0848   1.6007 -0.9183979 2.427168 
1 1 1   31   22    8 o   5.7109   1.3581   41.167   18.789   29.982   30.135   48.280   24.033   5.1885   2.0193   6.2333   1.8165 -1.044853 2.716165 
1 1 1   31   22    9 o   4.4987   1.2807   14.202   17.990   34.232   28.350   0.6977   23.278   5.3398   1.9865   3.6576   1.6169 1.682228 2.561318 
1 1 1   31   22   10 o   6.4401   1.2956   55.897   18.716   32.730   30.530   69.844   23.688   5.2504   2.0356   7.6298   1.6033 -2.379387 2.591158 
1 1 1   31   22   11 o   3.9230   1.1981   8.1815   16.536   12.760   19.498  -3.5501   31.211   3.9213   1.5918   3.9247   1.7910 -0.3425598E-02 2.396156 
1 1 1   31   22   12 o   4.8337   1.6916   28.281   20.170   28.281   20.170   0.0000   0.0000   4.8337   1.6916  ?   ?       ?      ? 
1 1 1   31   22   13 o   7.0926   1.4157   59.524   19.378   59.524   19.378   0.0000   0.0000   7.0926   1.4157  ?   ?       ?      ? 
1 1 1   31   22   14 o   4.7314   1.5975   27.618   17.943   27.618   17.943   0.0000   0.0000   4.7314   1.5975  ?   ?       ?      ? 
1 1 1   31   22   15 o   7.3671   1.3398   64.210   19.013   64.210   19.013   0.0000   0.0000   7.3671   1.3398  ?   ?       ?      ? 
1 1 1   31   23    0 o   4.8247   1.1127   26.635   12.263   26.970   16.122   26.176   18.889   4.8449   1.5053   4.8045   1.6390 0.4034567E-01 2.225355 
1 1 1   31   23    1 o   9.8732   0.8648  105.922   17.020  107.631   23.301  103.968   24.920   9.9941   1.1657   9.7522   1.2777 0.2419472 1.729571 
1 1 1   31   23    2 o   8.5599   0.9989   84.795   16.053  107.214   22.242   60.421   23.192   10.005   1.1116   7.1154   1.6601 2.889193 1.997868 
1 1 1   31   23    3 o   5.7583   1.3642   37.961   17.685   30.371   21.597   53.410   30.810   5.0996   1.7523   6.4170   2.0912 -1.317399 2.728299 
1 1 1   31   23    4 o   9.0651   0.9087   86.786   16.149   72.243   20.550  110.274   26.115   8.1225   1.2650   10.008   1.3048 -1.885088 1.817304 
1 1 1   31   23    5 o   4.3867   1.1065   17.899   12.615   7.6805   16.327   33.034   19.870   3.5141   1.4450   5.2593   1.6762 -1.745211 2.213069 
1 1 1   31   23    6 o   4.5781   1.3680   15.406   21.757   22.515   28.249   5.0390   34.114   4.7814   1.9247   4.3748   1.9444 0.4066000 2.735943 
1 1 1   31   23    7 o   5.5649   1.5080   38.362   23.097   36.817   29.445   40.833   37.240   5.4492   2.0250   5.6806   2.2349 -0.2313924 3.015902 
1 1 1   31   23    8 o   3.4303   1.1569 -22.6563   21.024 -22.8007   26.220 -22.3962   35.186   3.1541   1.5031   3.7065   1.7591 -0.5524018 2.313831 
1 1 1   31   23    9 o   4.3168   1.3244   8.7996   21.218  -2.8742   28.054   24.405   32.435   3.7663   1.7107   4.8672   2.0223 -1.100912 2.648769 
1 1 1   31   23   10 o   3.7034   1.1945  -5.4988   20.017   5.7848   26.948 -19.3871   29.897   3.9690   1.7479   3.4378   1.6287 0.5312028 2.389063 
1 1 1   31   23   11 o   3.4187   1.0757  -2.5011   15.846   11.494   18.626 -39.1703   30.149   3.7765   1.5470   3.0609   1.4951 0.7156119 2.151404 
1 1 1   31   23   12 o   4.4644   1.2356   22.588   16.717   30.560   19.742   2.3945   31.421   4.9215   1.6756   4.0073   1.8164 0.9142833 2.471219 
1 1 1   31   23   13 o   9.5823   0.8246  101.709   15.662   85.570   20.928  122.252   23.611   8.6960   1.2033   10.468   1.1277 -1.772475 1.649183 
1 1 1   31   24    0 o   11.011   0.8428  123.126   17.509  107.252   21.010  159.212   31.677   10.026   1.0478   11.996   1.3204 -1.969993 1.685621 
1 1 1   31   24    1 o   8.3157   1.1799   79.227   18.280   69.771   22.596   97.140   31.100   7.7303   1.5157   8.9011   1.8086 -1.170856 2.359775 
1 1 1   31   24    2 o   7.9308   1.4965   73.285   22.866   73.285   22.866   0.0000   0.0000   7.9308   1.4965  ?   ?       ?      ? 
1 1 1   31   24    3 o   9.3403   1.2356   95.971   23.082   95.971   23.082   0.0000   0.0000   9.3403   1.2356  ?   ?       ?      ? 
1 1 1   31   24    4 o   8.8420   1.2127   86.018   21.446   86.018   21.446   0.0000   0.0000   8.8420   1.2127  ?   ?       ?      ? 
1 1 1   31   24    5 o   3.4702   1.6109 -11.2899   26.809 -11.2899   26.809   0.0000   0.0000   3.4702   1.6109  ?   ?       ?      ? 
1 1 1   31   24    6 o   5.1626   1.4462   31.036   21.970   23.842   28.763   41.111   34.040   4.7544   1.9321   5.5708   2.1523 -0.8164182 2.892308 
1 1 1   31   24    7 o   3.9323   1.2473   0.1505   20.946   12.564   27.106 -18.2477   33.000   4.2258   1.8067   3.6389   1.7201 0.5868733 2.494581 
1 1 1   31   24    8 o   5.9208   1.2345   44.893   14.642   43.676   29.307   45.298   16.903   5.6638   2.0334   6.1778   1.4004 -0.5140100 2.468967 
1 1 1   31   24    9 o   4.3659   1.2376   16.712   15.159   32.449   28.231   10.336   17.969   5.0611   1.9587   3.6707   1.5134 1.390350 2.475289 
1 1 1   31   24   10 o   4.0484   1.1957   13.203   16.860  -2.9153   27.648   22.745   21.273   3.6645   1.6774   4.4323   1.7045 -0.7677424 2.391402 
1 1 1   31   24   11 o   4.0778   1.1641   16.608   14.537   14.797   19.240   19.018   22.189   3.9215   1.5850   4.2341   1.7053 -0.3125348 2.328153 
1 1 1   31   25    0 o   4.0697   1.5104   17.438   16.370   17.438   16.370   0.0000   0.0000   4.0697   1.5104  ?   ?       ?      ? 
1 1 1   31   25    1 o   9.5781   1.1762  101.063   22.532  101.063   22.532   0.0000   0.0000   9.5781   1.1762  ?   ?       ?      ? 
1 1 1   31   25    2 o   5.8020   1.6844   42.327   20.698   42.327   20.698   0.0000   0.0000   5.8020   1.6844  ?   ?       ?      ? 
1 1 1   31   25    3 o   5.2283   1.7072   34.244   20.529   34.244   20.529   0.0000   0.0000   5.2283   1.7072  ?   ?       ?      ? 
1 1 1   31   25    4 o   4.8899   1.2612   29.560   16.032   33.629   19.244   20.329   28.986   5.1953   1.6489   4.5845   1.9088 0.6108694 2.522403 
1 1 1   31   25    5 o   3.5587   1.1141  -0.0083   16.405 -19.3688   26.739   11.678   20.774   3.2281   1.5325   3.8894   1.6174 -0.6613190 2.228119 
1 1 1   31   25    6 o   5.7783   1.2508   35.263   15.015   71.028   28.702   21.788   17.617   7.2196   1.9444   4.3371   1.5739 2.882465 2.501533 
1 1 1   31   25    7 o   4.9389   1.2453   28.690   14.132   39.183   27.599   24.961   16.453   5.3473   1.9654   4.5306   1.5298 0.8167195 2.490594 
1 1 1   31   25    8 o   5.8329   1.0843   49.447   15.157   11.015   29.053   63.817   17.766   4.1399   1.8192   7.5258   1.1803 -3.385869 2.168543 
1 1 1   31   26    0 o   2.9998   0.9838  -6.5662   12.898  -1.5383   14.772 -22.6946   26.456   2.8693   1.2772   3.1302   1.4967 -0.2608745 1.967589 
1 1 1   31   26    1 o   6.9859   1.2373   61.284   16.877   54.564   21.397   72.349   27.454   6.5839   1.6329   7.3878   1.8595 -0.8039246 2.474671 
1 1 1   31   26    2 o   4.1145   1.1424   15.101   15.712   29.913   19.234 -14.6078   27.240   4.8822   1.6540   3.3468   1.5761 1.535466 2.284701 
1 1 1   31   26    3 o   4.9897   1.2191   32.483   16.170   44.132   20.509   13.339   26.290   5.8380   1.6714   4.1414   1.7752 1.696602 2.438202 
1 1 1   31   26    4 o   7.4560   1.2502   70.142   17.798   61.252   22.166   86.278   29.861   6.9414   1.6253   7.9705   1.9001 -1.029149 2.500346 
1 1 1   31   26    5 o   4.2507   1.1734   15.510   17.105 -17.8324   27.496   36.559   21.847   3.2595   1.5493   5.2420   1.7628 -1.982452 2.346899 
1 1 1   32    0    0 o   29.228   1.1614  866.833   67.645   0.0000   0.0000  866.833   67.645   29.228   1.1614   29.228   1.1614 -0.000000 0.000000 
1 1 1   32    0    1 o   15.611   1.2287  250.910   37.816   0.0000   0.0000  250.910   37.816   15.611   1.2287   15.611   1.2287 -0.000000 0.000000 
1 1 1   32    0    2 o   6.7130   2.3776   60.925   29.042   0.0000   0.0000   60.925   29.042   6.7130   2.3776   6.7130   2.3776 -0.000000 0.000000 
1 1 1   32    0    3 o   2.6568   1.7696  -6.9387   25.419   0.0000   0.0000  -6.9387   25.419   2.6568   1.7696   2.6568   1.7696 -0.000000 0.000000 
1 1 1   32    0    4 o   14.632   1.3168  222.073   37.817   0.0000   0.0000  222.073   37.817   14.632   1.3168   14.632   1.3168 -0.000000 0.000000 
1 1 1   32    0    5 o   2.9946   1.9303   1.0856   26.752   0.0000   0.0000   1.0856   26.752   2.9946   1.9303   2.9946   1.9303 -0.000000 0.000000 
1 1 1   32    0    6 o   3.0292   1.9428   2.1862   26.679   0.0000   0.0000   2.1862   26.679   3.0292   1.9428   3.0292   1.9428 -0.000000 0.000000 
1 1 1   32    0    7 o   4.9639   2.4288   37.990   28.550   0.0000   0.0000   37.990   28.550   4.9639   2.4288   4.9639   2.4288 -0.000000 0.000000 
1 1 1   32    0    8 o   10.680   1.6917  124.822   33.423   0.0000   0.0000  124.822   33.423   10.680   1.6917   10.680   1.6917 -0.000000 0.000000 
1 1 1   32    0    9 o   18.842   1.2176  364.242   45.443   0.0000   0.0000  364.242   45.443   18.842   1.2176   18.842   1.2176 -0.000000 0.000000 
1 1 1   32    0   10 o   1.8417   0.9390 -41.2490   16.635 -49.9238   22.377 -30.5313   24.872   1.6219   1.1816   2.0614   1.4596 -0.000000 0.000000 
1 1 1   32    0   11 o   10.548   1.1609  120.272   22.270   99.069   29.785  147.150   33.535   9.3685   1.7753   11.727   1.4964 -0.000000 0.000000 
1 1 1   32    0   12 o   9.4879   1.3071  104.062   21.504  112.763   28.604   92.753   32.610   10.191   1.4985   8.7853   2.1422 -0.000000 0.000000 
1 1 1   32    0   13 o   17.559   0.8520  317.693   29.521  313.291   40.220  322.835   43.468   17.443   1.1648   17.675   1.2438 -0.000000 0.000000 
1 1 1   32    0   14 o   5.4820   1.7279   45.830   20.073   43.309   27.527   48.694   29.334   5.3081   2.4047   5.6560   2.4819 -0.000000 0.000000 
1 1 1   32    0   15 o   9.0366   1.4385  107.682   21.408  145.182   28.576   59.720   32.318   11.735   1.2537   6.3385   2.5895 -0.000000 0.000000 
1 1 1   32    0   16 o   9.8285   1.2996  108.692   22.642   91.269   30.209  131.026   34.203   8.7816   1.9703   10.875   1.6952 -0.000000 0.000000 
1 1 1   32    0   17 o   11.355   1.1162  140.224   23.225  111.810   31.707  173.121   34.116   9.9497   1.7568   12.761   1.3774 -0.000000 0.000000 
1 1 1   32    0   18 o   16.910   0.8707  299.031   28.917  318.237   39.871  277.717   42.003   17.537   1.1481   16.282   1.3093 -0.000000 0.000000 
1 1 1   32    0   19 o   4.8092   1.6836   36.517   19.486   29.881   25.803   45.323   29.725   4.3079   2.2631   5.3104   2.4934 -0.000000 0.000000 
1 1 1   32    0   20 o   2.9203   1.3121  -0.0568   17.393 -14.8379   23.654   17.343   25.664   2.2838   1.5721   3.5568   2.1011 -0.000000 0.000000 
1 1 1   32    0   21 o   3.2128   1.3808   9.8697   17.576   21.399   23.637  -4.3884   26.285   3.7168   2.0920   2.7088   1.8028 -0.000000 0.000000 
1 1 1   32    0   22 o   6.5677   1.6444   61.732   19.630   60.183   27.055   63.454   28.525   6.4918   2.2929   6.6437   2.3578 -0.000000 0.000000 
1 1 1   32    0   23 o   9.6651   1.2329  108.890   21.410  112.110   29.406  105.257   31.234   9.9238   1.6082   9.4064   1.8692 -0.000000 0.000000 
1 1 1   32    0   24 o   1.9734   0.9848 -26.2539   15.828 -10.3537   21.584 -44.7531   23.282   2.2401   1.5314   1.7068   1.2387 -0.000000 0.000000 
1 1 1   32    0   25 o   4.1403   1.4225   23.732   19.944   50.712   24.535 -28.8164   34.241   5.7775   2.2351   2.5030   1.7603 -0.000000 0.000000 
1 1 1   32    0   26 o   3.5239   1.4931   19.253   18.513   22.597   22.034   11.225   34.141   3.6467   2.0323   3.4012   2.1879 -0.000000 0.000000 
1 1 1   32    0   27 o   4.2353   1.6992   31.937   21.025   28.014   25.354   40.575   37.622   3.9444   2.1866   4.5262   2.6015 -0.000000 0.000000 
1 1 1   32    1    0 o   10.821   1.0548  121.607   22.546   99.424   31.628  144.527   32.149   9.7824   1.6166   11.861   1.3553 -2.078243 2.109539 
1 1 1   32    1    1 o   11.558   1.1250  145.027   23.221  218.927   33.730   78.451   32.015   14.649   1.1512   8.4660   1.9333 6.183357 2.250077 
1 1 1   32    1    2 o   7.1042   1.3884   55.112   20.622   65.633   29.136   44.551   29.192   7.7428   1.8965   6.4655   2.0282 1.277293 2.776765 
1 1 1   32    1    3 o   11.059   1.0486  126.511   23.191  124.776   32.827  128.241   32.769   10.980   1.4948   11.138   1.4711 -0.1573114 2.097246 
1 1 1   32    1    4 o   9.6294   1.1931   98.532   22.355  111.204   31.781   86.122   31.450   10.354   1.5347   8.9044   1.8273 1.450105 2.386218 
1 1 1   32    1    5 f   26.038   0.8272  692.922   43.076  686.722   60.877  699.139   60.960   25.919   1.1744   26.156   1.1653 -0.2376537 1.654416 
1 1 1   32    1    6 o   10.422   1.1129  113.152   23.179  117.960   32.751  108.326   32.809   10.654   1.5371   10.191   1.6097 0.4629335 2.225713 
1 1 1   32    1    7 o   12.423   1.0015  160.071   24.795  173.821   34.906  146.065   35.229   12.983   1.3443   11.862   1.4849 1.121066 2.003007 
1 1 1   32    1    8 o   11.505   1.0576  138.242   24.157  156.841   34.166  119.649   34.159   12.313   1.3873   10.697   1.5967 1.616241 2.115197 
1 1 1   32    1    9 f   16.467   0.8704  278.589   28.647  273.106   39.690  284.552   41.389   16.303   1.2173   16.631   1.2443 -0.3280659 1.740762 
1 1 1   32    1   10 o   16.381   0.6054  272.361   19.824  267.756   28.320  276.786   27.760   16.241   0.8719   16.522   0.8401 -0.2803650 1.210757 
1 1 1   32    1   11 o   9.2117   0.8176   87.614   15.010   92.910   20.840   81.906   21.637   9.5153   1.0951   8.9081   1.2144 0.6072426 1.635271 
1 1 1   32    1   12 o   5.7953   1.1108   36.409   13.929   20.681   19.743   51.997   19.655   4.6693   1.6697   6.9213   1.4655 -2.252028 2.221656 
1 1 1   32    1   13 o   4.2108   1.0680   10.417   13.293 -10.1228   18.760   31.131   18.840   3.0567   1.3924   5.3649   1.6198 -2.308191 2.136036 
1 1 1   32    1   14 o   3.3636   1.0236   0.0248   12.495   2.6837   17.354  -2.8373   18.005   3.4620   1.4615   3.2651   1.4335 0.1968226 2.047136 
1 1 1   32    1   15 o   7.8692   0.9486   66.004   14.548   59.465   20.520   72.610   20.627   7.3925   1.4397   8.3459   1.2358 -0.9534583 1.897295 
1 1 1   32    1   16 o   8.4618   0.9273   77.631   14.805   99.772   21.000   55.752   20.875   9.8185   1.0694   7.1052   1.5152 2.713318 1.854617 
1 1 1   32    1   17 f   9.3651   0.8690   94.999   15.144   65.013   21.380  125.196   21.455   7.7075   1.4399   11.023   0.9732 -3.315180 1.737955 
1 1 1   32    1   18 o   4.6853   1.1276   22.260   12.865   15.588   17.862   29.453   18.546   4.1939   1.5735   5.1766   1.6154 -0.9827509 2.255129 
1 1 1   32    1   19 o   6.4495   1.0893   46.788   13.918   53.735   19.890   40.123   19.482   6.9460   1.4772   5.9529   1.6014 0.9931731 2.178677 
1 1 1   32    1   20 o   6.8401   0.9937   53.478   13.804   23.105   19.449   84.313   19.596   4.7109   1.6602   8.9693   1.0924 -4.258431 1.987343 
1 1 1   32    1   21 o   3.8114   1.0665   9.8547   12.379   2.3920   17.541   17.261   17.474   3.3935   1.4522   4.2293   1.5623 -0.8358591 2.132975 
1 1 1   32    1   22 o   2.8668   0.9156 -12.6578   12.016   5.3557   17.219 -29.7563   16.776   3.4847   1.4626   2.2489   1.1020 1.235836 1.831240 
1 1 1   32    1   23 o   9.2539   0.8064   92.097   14.855  102.873   21.198   81.697   20.824   9.8199   1.0793   8.6879   1.1985 1.132023 1.612850 
1 1 1   32    1   24 o   4.6378   1.1251   24.269   12.645   21.156   17.820   27.428   17.947   4.4164   1.5856   4.8592   1.5967 -0.4428029 2.250206 
1 1 1   32    1   25 o   4.4864   1.1761   21.886   14.143   17.178   19.915   26.677   20.089   4.1969   1.6393   4.7759   1.6868 -0.5790710 2.352171 
1 1 1   32    1   26 o   2.6146   0.8766 -17.3891   12.541  -8.3207   17.098 -27.9490   18.451   2.8213   1.3015   2.4080   1.1747 0.4133787 1.753237 
1 1 1   32    1   27 o   5.6028   1.0957   38.624   14.401   15.063   20.286   62.556   20.446   4.0094   1.6250   7.1961   1.4703 -3.186717 2.191443 
1 1 1   32    2    0 o   5.5238   1.9436   29.284   26.646   29.284   26.646   0.0000   0.0000   5.5238   1.9436  ?   ?       ?      ? 
1 1 1   32    2    1 o   13.367   0.9388  183.536   25.094  186.755   35.398  180.285   35.578   13.489   1.3121   13.245   1.3430 0.2438383 1.877587 
1 1 1   32    2    2 o   11.937   1.0806  155.677   23.622  204.703   32.670  101.961   34.197   14.162   1.1534   9.7116   1.8277 4.450438 2.161200 
1 1 1   32    2    3 o   8.0965   1.3285   71.827   21.154   80.456   29.858   63.129   29.977   8.6131   1.7916   7.5800   1.9621 1.033082 2.657021 
1 1 1   32    2    4 o   19.319   0.8405  381.641   32.449  362.350   45.677  401.296   46.105   18.817   1.2137   19.821   1.1631 -1.003929 1.681014 
1 1 1   32    2    5 o   9.6749   1.1846   99.230   22.426  103.829   31.694   94.620   31.735   9.9877   1.5867   9.3621   1.7595 0.6255617 2.369225 
1 1 1   32    2    6 o   8.2278   1.3273   74.303   21.406   65.494   30.150   83.257   30.397   7.7059   1.9536   8.7496   1.7972 -1.043735 2.654525 
1 1 1   32    2    7 o   12.913   1.0020  174.261   25.369  135.217   35.691  214.132   36.067   11.388   1.5671   14.439   1.2490 -3.051003 2.003904 
1 1 1   32    2    8 o   7.2846   1.1633   53.767   20.969  111.858   29.637  -4.4589   29.671   10.388   1.4266   4.1816   1.8379 6.206046 2.326591 
1 1 1   32    2    9 f   10.804   1.1502  125.650   23.658  154.303   33.373   96.708   33.541   12.209   1.3667   9.3979   1.8503 2.811455 2.300371 
1 1 1   32    2   10 o   7.0310   0.9805   52.932   13.447   42.879   19.340   62.340   18.709   6.2788   1.5495   7.7831   1.2019 -1.504333 1.961000 
1 1 1   32    2   11 o   14.744   0.6358  221.337   18.734  210.552   26.428  232.230   26.559   14.377   0.9191   15.111   0.8788 -0.7338295 1.271637 
1 1 1   32    2   12 o   3.8530   1.1012   7.9946   13.180   10.735   18.482   5.1581   18.802   3.9910   1.5731   3.7150   1.5413 0.2759411 2.202314 
1 1 1   32    2   13 o   5.0238   1.1412   25.602   13.617   14.158   19.205   37.172   19.310   4.2301   1.6212   5.8175   1.6066 -1.587459 2.282459 
1 1 1   32    2   14 o   11.207   0.7204  128.844   16.072  112.787   22.287  146.244   23.200   10.467   1.0647   11.947   0.9709 -1.480629 1.440894 
1 1 1   32    2   15 o   13.983   0.6399  199.984   17.892  204.555   25.526  195.568   25.087   14.141   0.9025   13.826   0.9073 0.3157272 1.279717 
1 1 1   32    2   16 o   9.4340   0.8260   92.806   15.456   78.257   21.502  108.361   22.232   8.6427   1.2439   10.225   1.0871 -1.582477 1.652044 
1 1 1   32    2   17 o   5.6020   1.1285   34.669   13.570   25.160   19.031   44.505   19.354   4.8887   1.6453   6.3154   1.5450 -1.426738 2.256951 
1 1 1   32    2   18 o   4.5494   1.1209   19.947   13.046   10.101   18.471   29.750   18.430   3.9028   1.5615   5.1960   1.6086 -1.293158 2.241853 
1 1 1   32    2   19 o   5.5662   1.1323   34.900   13.293   33.011   18.721   36.822   18.880   5.4228   1.6096   5.7096   1.5929 -0.2867942 2.264593 
1 1 1   32    2   20 o   7.4865   0.9578   61.450   13.911   71.034   19.606   51.733   19.741   8.1934   1.1964   6.7795   1.4960 1.413960 1.915625 
1 1 1   32    2   21 o   9.2503   0.8069   90.645   14.920   91.974   20.873   89.256   21.335   9.3297   1.1186   9.1709   1.1632 0.1588144 1.613782 
1 1 1   32    2   22 f   5.8732   1.0589   40.155   13.236   22.593   18.698   57.792   18.739   4.5774   1.6262   7.1691   1.3566 -2.591695 2.117775 
1 1 1   32    2   23 o   3.0544   0.9638  -3.3154   12.003  -0.7492   17.005  -5.8631   16.944   3.1620   1.3905   2.9468   1.3349 0.2151928 1.927586 
1 1 1   32    2   24 f   12.128   0.6815  155.564   16.512  163.877   23.372  147.281   23.331   12.470   0.9371   11.787   0.9897 0.6829700 1.362984 
1 1 1   32    2   25 o   8.9484   0.9769   94.896   15.965  128.104   22.243   59.608   22.929   10.932   1.0173   6.9650   1.6680 3.966864 1.953800 
1 1 1   32    2   26 o   7.8202   1.0361   73.394   15.558   49.830   21.968   97.105   22.036   6.2702   1.7062   9.3702   1.1759 -3.099980 2.072171 
1 1 1   32    2   27 o   3.0847   0.9811  -2.5362   12.699  -5.6459   17.669   0.7859   18.263   2.9383   1.3435   3.2312   1.4301 -0.2928970 1.962138 
1 1 1   32    3    0 o   7.5544   1.7678   62.003   26.236   62.003   26.236   0.0000   0.0000   7.5544   1.7678  ?   ?       ?      ? 
1 1 1   32    3    1 o   11.177   1.0339  129.020   23.110  126.687   32.383  131.442   32.990   11.074   1.4621   11.280   1.4623 -0.2058887 2.067861 
1 1 1   32    3    2 o   6.2974   1.3993   41.830   19.813   34.369   27.867   49.457   28.174   5.8457   1.9908   6.7490   1.9669 -0.9033151 2.798528 
1 1 1   32    3    3 f   6.1030   1.3159   35.378   19.033   12.781   25.620   63.211   28.433   4.6078   1.8407   7.5982   1.8811 -2.990345 2.631820 
1 1 1   32    3    4 o   10.771   1.1325  123.896   23.176  154.515   32.845   93.533   32.707   12.256   1.3400   9.2860   1.8262 2.969595 2.265068 
1 1 1   32    3    5 o   12.177   1.0487  156.302   24.714  201.064   35.073  112.155   34.831   14.001   1.2525   10.353   1.6822 3.647962 2.097302 
1 1 1   32    3    6 o   4.6547   1.1936  -0.4289   18.790   44.193   26.503 -45.5231   26.643   6.3943   1.9191   2.9151   1.4198 3.479230 2.387194 
1 1 1   32    3    7 o   6.2928   1.4190   41.897   20.387   32.963   28.823   50.844   28.842   5.7737   2.0220   6.8120   1.9914 -1.038330 2.837969 
1 1 1   32    3    8 o   5.1887   1.3787   22.405   19.585   15.496   27.429   29.592   27.973   4.8214   1.9113   5.5560   1.9874 -0.7345285 2.757361 
1 1 1   32    3    9 o   7.5098   1.3537   62.648   21.282   86.987   30.098   38.312   30.097   8.9374   1.7464   6.0823   2.0689 2.855049 2.707496 
1 1 1   32    3   10 o   7.7810   0.9614   64.161   14.497   74.523   20.533   53.863   20.470   8.5055   1.2070   7.0564   1.4968 1.449100 1.922866 
1 1 1   32    3   11 o   6.3380   1.0943   43.807   13.751   40.900   19.022   46.988   19.902   6.1169   1.5523   6.5590   1.5429 -0.4420652 2.188650 
1 1 1   32    3   12 o   10.961   0.7268  123.122   15.926  128.561   22.782  117.922   22.274   11.201   1.0170   10.722   1.0387 0.4790316 1.453646 
1 1 1   32    3   13 o   4.8410   1.1496   23.992   13.204   20.706   19.027   27.045   18.339   4.6301   1.6409   5.0520   1.6104 -0.4218211 2.299114 
1 1 1   32    3   14 o   10.525   0.7590  114.227   15.938  104.653   22.423  124.000   22.656   10.067   1.1137   10.983   1.0315 -0.9158335 1.518003 
1 1 1   32    3   15 o   8.1480   0.9594   72.620   14.700   97.228   20.859   48.341   20.719   9.7006   1.0751   6.5955   1.5894 3.105058 1.918895 
1 1 1   32    3   16 o   9.3024   0.8867   94.613   15.178  126.932   21.387   61.821   21.543   11.107   0.9628   7.4975   1.4892 3.609681 1.773310 
1 1 1   32    3   17 o   5.5999   1.0810   34.139   13.424   16.602   18.866   52.123   19.105   4.3170   1.6177   6.8828   1.4344 -2.565805 2.162017 
1 1 1   32    3   18 o   7.1469   1.0234   56.508   14.121   52.490   20.115   60.412   19.829   6.8642   1.5066   7.4295   1.3854 -0.5653825 2.046751 
1 1 1   32    3   19 o   7.0914   0.9972   55.244   13.845   64.875   19.581   45.615   19.578   7.8275   1.2508   6.3553   1.5534 1.472172 1.994372 
1 1 1   32    3   20 o   3.6599   1.0289   4.7260   12.437 -10.9440   17.644   20.199   17.533   2.8723   1.3240   4.4476   1.5753 -1.575343 2.057785 
1 1 1   32    3   21 o   3.9033   1.0559   10.468   12.381  -2.2683   17.519   23.177   17.500   3.1773   1.4037   4.6294   1.5776 -1.452084 2.111706 
1 1 1   32    3   22 o   9.4230   0.8058   95.952   14.969   79.632   21.387  111.623   20.958   8.5677   1.2481   10.278   1.0195 -1.710595 1.611602 
1 1 1   32    3   23 o   3.8704   0.9992   9.0437   11.982 -11.6711   17.141   28.837   16.755   2.7575   1.2828   4.9833   1.5323 -2.225766 1.998323 
1 1 1   32    3   24 o   8.2312   0.9248   77.310   14.227  102.070   20.141   52.655   20.099   9.7858   1.0291   6.6766   1.5370 3.109210 1.849690 
1 1 1   32    3   25 f   5.6059   1.1879   38.784   14.626   47.700   20.912   30.247   20.462   6.2140   1.6536   4.9978   1.7059 1.216158 2.375841 
1 1 1   32    3   26 o   7.3330   1.0871   65.081   15.432   61.930   21.976   68.146   21.676   7.1122   1.5854   7.5538   1.4877 -0.4415250 2.174128 
1 1 1   32    3   27 o   5.2732   1.1675   35.411   13.681   39.709   20.150   31.736   18.634   5.5400   1.6758   5.0064   1.6261 0.5336413 2.335012 
1 1 1   32    4    0 o   17.722   0.7881  317.085   27.935  317.085   27.935   0.0000   0.0000   17.722   0.7881  ?   ?       ?      ? 
1 1 1   32    4    1 o   11.185   1.0358  129.310   23.072  114.540   32.216  144.860   33.057   10.512   1.5324   11.858   1.3939 -1.345857 2.071506 
1 1 1   32    4    2 o   7.6652   1.3579   64.458   20.784   67.147   29.416   61.778   29.369   7.8283   1.8984   7.5021   1.9422 0.3261776 2.715896 
1 1 1   32    4    3 o   14.545   0.8945  217.095   25.969  219.873   35.779  214.002   37.753   14.655   1.2207   14.434   1.3078 0.2216749 1.788943 
1 1 1   32    4    4 o   8.1020   1.3316   71.924   21.165   71.332   29.729   72.533   30.139   8.0693   1.8774   8.1347   1.8888 -0.6545162E-01 2.663122 
1 1 1   32    4    5 o   13.358   0.9550  183.908   25.485  172.903   35.833  195.174   36.255   12.944   1.3842   13.772   1.3162 -0.8288431 1.910067 
1 1 1   32    4    6 o   12.686   1.0035  167.824   25.008  131.474   35.072  205.425   35.669   11.232   1.5612   14.140   1.2613 -2.907528 2.007095 
1 1 1   32    4    7 o   16.615   0.8788  283.703   29.197  286.697   41.071  280.645   41.515   16.708   1.2291   16.521   1.2564 0.1870785 1.757620 
1 1 1   32    4    8 o   7.2260   1.3277   56.554   21.034   25.447   29.449   88.953   30.055   5.3953   2.0212   9.0567   1.7222 -3.661397 2.655388 
1 1 1   32    4    9 o   8.6505   1.0870   76.900   17.310   87.504   30.639   71.928   20.979   8.9481   1.7747   8.3529   1.2558 0.5951824 2.174087 
1 1 1   32    4   10 o   8.5034   0.8610   74.621   14.545   86.049   20.921   63.928   20.237   9.1494   1.1433   7.8574   1.2878 1.291914 1.722051 
1 1 1   32    4   11 o   26.725   0.5761  725.414   30.763  687.052   43.358  764.303   43.654   26.004   0.8337   27.447   0.7953 -1.442476 1.152141 
1 1 1   32    4   12 o   14.620   0.6308  217.764   18.438  213.746   25.687  222.034   26.483   14.482   0.8868   14.757   0.8973 -0.2748337 1.261595 
1 1 1   32    4   13 o   8.1966   0.9320   71.130   14.851   62.361   20.813   80.225   21.198   7.5972   1.4221   8.7959   1.2050 -1.198654 1.863943 
1 1 1   32    4   14 o   5.8230   1.0906   36.885   13.706   19.883   19.244   54.391   19.527   4.5744   1.6472   7.0717   1.4298 -2.497252 2.181147 
1 1 1   32    4   15 o   5.4897   1.1093   32.746   13.214   44.184   18.936   21.890   18.449   6.3183   1.5176   4.6612   1.6185 1.657101 2.218695 
1 1 1   32    4   16 o   8.6356   0.8951   79.774   14.833   63.907   20.863   95.992   21.092   7.6546   1.4149   9.6166   1.0967 -1.962029 1.790127 
1 1 1   32    4   17 o   12.449   0.6764  159.788   16.826  165.954   23.667  153.484   23.927   12.702   0.9316   12.197   0.9809 0.5049534 1.352811 
1 1 1   32    4   18 o   4.7285   1.0550   22.022   12.605   4.0365   18.104   38.942   17.560   3.5537   1.4960   5.9032   1.4878 -2.349497 2.109913 
1 1 1   32    4   19 o   7.5615   0.9850   64.338   14.205   35.070   19.804   95.356   20.387   5.5644   1.6564   9.5585   1.0664 -3.994088 1.970019 
1 1 1   32    4   20 o   4.0131   1.0925   11.664   12.994   0.9316   18.359   22.439   18.395   3.4023   1.4711   4.6240   1.6155 -1.221763 2.184964 
1 1 1   32    4   21 o   4.2547   1.1087   17.688   12.498   20.802   17.604   14.523   17.746   4.4564   1.5785   4.0530   1.5572 0.4033995 2.217318 
1 1 1   32    4   22 o   4.5759   1.1127   22.866   12.532   28.800   17.646   16.827   17.801   4.9912   1.5784   4.1605   1.5689 0.8307238 2.225478 
1 1 1   32    4   23 o   5.1918   1.1070   31.069   12.956   42.638   18.573   20.105   18.082   6.0167   1.5377   4.3670   1.5930 1.649700 2.214080 
1 1 1   32    4   24 o   3.7098   1.0655   10.086   12.355   10.327   17.811   9.8620   17.152   3.7420   1.5205   3.6775   1.4929 0.6451750E-01 2.130934 
1 1 1   32    4   25 o   4.6755   1.1561   25.290   13.723   33.214   19.080   16.800   19.751   5.2021   1.6409   4.1488   1.6291 1.053307 2.312269 
1 1 1   32    4   26 o   2.5107   0.8530 -20.6934   12.533 -25.4407   17.926 -16.1531   17.531   2.4115   1.1722   2.6100   1.2396 -0.1985335 1.706086 
1 1 1   32    4   27 o   3.1176   0.9695  -3.0603   12.660 -20.2977   18.815   11.200   17.114   2.5901   1.2447   3.6451   1.4868 -1.055040 1.939073 
1 1 1   32    5    0 o   4.5898   1.5656   20.440   17.235   20.440   17.235   0.0000   0.0000   4.5898   1.5656  ?   ?       ?      ? 
1 1 1   32    5    1 o   11.125   1.4424  127.814   32.094  127.814   32.094   0.0000   0.0000   11.125   1.4424  ?   ?       ?      ? 
1 1 1   32    5    2 o   13.421   0.9374  185.350   25.132  191.724   35.146  178.680   35.951   13.668   1.2857   13.174   1.3645 0.4944258 1.874828 
1 1 1   32    5    3 o   5.9346   1.3702   34.603   19.715   17.036   27.657   52.753   28.112   4.9238   1.9295   6.9454   1.9460 -2.021593 2.740385 
1 1 1   32    5    4 f   3.7034   1.1640 -11.3354   17.948   4.2902   25.327 -27.1009   25.440   4.2051   1.7698   3.2016   1.5124 1.003491 2.328029 
1 1 1   32    5    5 f   6.8502   1.2765   49.158   20.406   86.444   28.780   11.466   28.937   8.9609   1.6672   4.7396   1.9334 4.221300 2.552943 
1 1 1   32    5    6 o   5.0955   1.3660   20.567   19.439   11.973   27.495   29.156   27.486   4.6701   1.8922   5.5208   1.9706 -0.8506794 2.731961 
1 1 1   32    5    7 o   8.4499   1.2762   79.301   21.764  114.787   30.678   43.344   30.880   10.512   1.4592   6.3880   2.0942 4.123901 2.552410 
1 1 1   32    5    8 o   17.004   0.8752  297.672   29.739  283.199   41.940  312.309   42.176   16.577   1.2650   17.431   1.2098 -0.8531933 1.750404 
1 1 1   32    5    9 o   5.3981   1.1163   33.217   15.162  -6.1295   27.766   49.933   18.098   3.9715   1.7602   6.8247   1.3735 -2.853177 2.232697 
1 1 1   32    5   10 o   9.5150   0.8022   93.357   15.195   83.113   21.451  103.675   21.527   8.9752   1.1950   10.055   1.0705 -1.079541 1.604353 
1 1 1   32    5   11 o   4.7179   1.0842   19.796   13.045   37.914   18.821   3.0449   18.097   5.8838   1.5702   3.5520   1.4955 2.331858 2.168422 
1 1 1   32    5   12 o   2.9145   0.9204 -16.4724   12.346   6.4923   17.306 -40.2729   17.618   3.6611   1.4945   2.1679   1.0748 1.493229 1.840839 
1 1 1   32    5   13 o   5.7819   1.1442   36.813   13.753   37.580   19.246   36.012   19.661   5.8408   1.6002   5.7230   1.6358 0.1177826 2.288376 
1 1 1   32    5   14 o   4.7298   1.1621   22.423   13.460   23.768   19.022   21.074   19.050   4.8202   1.6448   4.6394   1.6422 0.1807609 2.324217 
1 1 1   32    5   15 o   4.8687   1.1052   23.147   13.272   7.9413   18.535   39.146   19.013   3.8079   1.5496   5.9296   1.5761 -2.121684 2.210345 
1 1 1   32    5   16 o   5.9833   1.1155   40.017   13.540   41.056   19.179   38.985   19.120   6.0611   1.5696   5.9054   1.5855 0.1556764 2.231031 
1 1 1   32    5   17 o   5.5911   1.1099   34.721   13.076   42.027   18.728   27.773   18.265   6.1309   1.5317   5.0512   1.6068 1.079754 2.219886 
1 1 1   32    5   18 o   7.2475   0.9900   57.780   13.829   56.627   19.396   58.973   19.723   7.1710   1.4026   7.3240   1.3975 -0.1530437 1.979969 
1 1 1   32    5   19 f   4.4383   1.1239   19.365   12.914   25.362   17.855   12.787   18.701   4.8331   1.5928   4.0435   1.5860 0.7895546 2.247771 
1 1 1   32    5   20 o   10.222   0.7690  111.516   15.293  139.622   21.603   83.284   21.651   11.600   0.9312   8.8432   1.2242 2.756940 1.538061 
1 1 1   32    5   21 o   4.5483   1.1235   22.160   12.617   19.521   17.744   24.858   17.944   4.3611   1.5800   4.7356   1.5976 -0.3745656 2.246919 
1 1 1   32    5   22 o   6.8131   0.9360   54.764   13.439   13.455   18.807   97.865   19.210   4.0015   1.5838   9.6246   0.9980 -5.623045 1.872000 
1 1 1   32    5   23 o   7.6457   0.9554   65.725   14.176   75.913   20.187   55.815   19.910   8.3579   1.2077   6.9335   1.4808 1.424470 1.910828 
1 1 1   32    5   24 o   5.4951   1.1596   36.664   13.679   37.107   18.351   36.111   20.521   5.5538   1.5780   5.4363   1.6997 0.1175704 2.319277 
1 1 1   32    5   25 o   6.4712   1.0992   50.919   14.435   34.899   19.969   68.455   20.892   5.2960   1.6796   7.6463   1.4184 -2.350303 2.198350 
1 1 1   32    5   26 o   3.9579   1.0458   7.6719   13.211   34.589   19.612 -14.6921   17.876   5.2376   1.6648   2.6782   1.2660 2.559368 2.091523 
1 1 1   32    5   27 o   3.8412   1.0083   6.5542   12.852   33.947   18.386 -19.6150   17.971   5.1517   1.6086   2.5307   1.2163 2.621048 2.016656 
1 1 1   32    6    0 f   6.8876   1.3855   50.492   18.424   50.492   18.424   0.0000   0.0000   6.8876   1.3855  ?   ?       ?      ? 
1 1 1   32    6    1 o   7.9258   1.7507   68.214   27.010   68.214   27.010   0.0000   0.0000   7.9258   1.7507  ?   ?       ?      ? 
1 1 1   32    6    2 o   6.1402   1.2690   36.286   19.577   69.614   27.313   1.0709   28.075   8.0042   1.7545   4.2761   1.8337 3.728028 2.537910 
1 1 1   32    6    3 o   16.210   0.8758  269.510   28.388  272.681   39.911  266.265   40.385   16.312   1.2234   16.109   1.2535 0.2027683 1.751580 
1 1 1   32    6    4 f   8.8063   1.2265   83.532   20.803   74.558   28.410   93.906   30.545   8.2749   1.7702   9.3377   1.6982 -1.062806 2.452997 
1 1 1   32    6    5 o   9.6584   1.1810   99.227   22.314  103.209   31.373   95.150   31.745   9.9443   1.5775   9.3725   1.7581 0.5717793 2.362048 
1 1 1   32    6    6 o   15.622   0.8975  251.665   27.972  269.986   39.376  233.002   39.742   16.216   1.2141   15.029   1.3222 1.187870 1.795060 
1 1 1   32    6    7 o   13.753   0.9446  195.534   25.959  185.688   36.609  205.491   36.815   13.394   1.3666   14.111   1.3045 -0.7173872 1.889261 
1 1 1   32    6    8 f   19.350   0.8462  385.398   32.712  403.281   46.105  367.269   46.421   19.817   1.1633   18.883   1.2292 0.9343052 1.692348 
1 1 1   32    6    9 o   12.814   0.8104  160.562   19.670  195.040   35.048  144.709   23.765   13.726   1.2767   11.902   0.9984 1.824094 1.620710 
1 1 1   32    6   10 o   13.241   0.6573  180.787   17.087  220.041   24.191  141.703   24.139   14.719   0.8217   11.762   1.0262 2.957702 1.314631 
1 1 1   32    6   11 o   10.097   0.7735  105.269   15.536  117.114   21.928   93.329   22.016   10.686   1.0260   9.5073   1.1578 1.179002 1.547002 
1 1 1   32    6   12 o   6.9476   1.0249   52.660   14.045   67.051   19.704   37.795   20.026   8.0368   1.2259   5.8584   1.6428 2.178415 2.049759 
1 1 1   32    6   13 o   6.2377   1.0919   42.928   13.556   41.050   19.298   44.758   19.047   6.0962   1.5725   6.3791   1.5154 -0.2828846 2.183807 
1 1 1   32    6   14 o   15.919   0.6141  259.175   19.533  270.280   27.518  247.897   27.732   16.272   0.8456   15.566   0.8908 0.7057219 1.228188 
1 1 1   32    6   15 o   9.3512   0.8089   90.971   15.084   82.126   21.025  100.351   21.652   8.8696   1.1852   9.8329   1.1010 -0.9633150 1.617701 
1 1 1   32    6   16 o   3.8108   1.0640   7.7770   12.693   18.839   17.687  -3.9688   18.225   4.4066   1.5799   3.2150   1.4255 1.191554 2.127937 
1 1 1   32    6   17 o   2.3625   0.8085 -25.2264   11.729 -23.1679   16.370 -27.3983   16.815   2.3910   1.1521   2.3339   1.1347 0.5710793E-01 1.617050 
1 1 1   32    6   18 o   4.8143   1.1316   24.032   13.136   15.050   18.312   33.555   18.855   4.1672   1.5864   5.4613   1.6140 -1.294190 2.263105 
1 1 1   32    6   19 o   4.8335   1.1184   25.143   12.597   19.556   17.447   31.227   18.208   4.4025   1.5702   5.2645   1.5931 -0.8619537 2.236795 
1 1 1   32    6   20 o   5.9266   1.0998   40.078   13.316   32.569   18.357   48.418   19.345   5.3371   1.5961   6.5161   1.5134 -1.179013 2.199543 
1 1 1   32    6   21 o   4.6285   1.1130   23.188   12.661   30.993   17.879   15.336   17.932   5.1710   1.5816   4.0860   1.5664 1.085028 2.226014 
1 1 1   32    6   22 f   4.9541   1.0963   28.010   12.779   15.854   18.433   39.257   17.731   4.1190   1.5859   5.7892   1.5141 -1.670235 2.192648 
1 1 1   32    6   23 o   3.7638   1.0389   9.7330   12.060  -1.9734   17.006   21.579   17.107   3.0992   1.3754   4.4285   1.5574 -1.329304 2.077761 
1 1 1   32    6   24 o   4.0723   1.0882   15.456   12.978   25.683   17.350   2.4642   19.554   4.6878   1.5710   3.4567   1.5063 1.231168 2.176430 
1 1 1   32    6   25 o   2.9577   0.9564  -6.4942   12.656  -7.2296   17.444  -5.6768   18.390   2.8907   1.3265   3.0247   1.3782 -0.1340129 1.912850 
1 1 1   32    6   26 o   11.797   0.7266  151.871   17.072  145.182   24.897  157.807   23.454   11.499   1.0826   12.096   0.9695 -0.5968866 1.453241 
1 1 1   32    6   27 o   4.2300   1.1166   20.305   13.192   11.074   19.671   27.850   17.785   3.7490   1.5677   4.7110   1.5905 -0.9619832 2.233210 
1 1 1   32    7    0 o   9.2445   1.0658   87.029   19.705   87.029   19.705   0.0000   0.0000   9.2445   1.0658  ?   ?       ?      ? 
1 1 1   32    7    1 o   4.0514   1.5310   12.845   16.975   12.845   16.975   0.0000   0.0000   4.0514   1.5310  ?   ?       ?      ? 
1 1 1   32    7    2 o   8.3321   1.2306   75.591   20.092   86.318   27.207   62.727   29.796   9.1222   1.4913   7.5421   1.9581 1.580073 2.461301 
1 1 1   32    7    3 o   9.0325   1.2202   87.548   21.505  101.261   30.475   73.948   30.351   9.8626   1.5450   8.2023   1.8891 1.660289 2.440414 
1 1 1   32    7    4 o   12.190   0.9981  154.023   24.215  135.776   33.965  172.885   34.533   11.432   1.4855   12.947   1.3336 -1.515119 1.996292 
1 1 1   32    7    5 o   8.0739   1.2228   69.310   20.378   31.355   27.645  114.478   30.157   5.6424   1.9800   10.505   1.4353 -4.863062 2.445504 
1 1 1   32    7    6 o   8.8229   1.2603   85.419   21.766  109.459   30.618   60.858   30.948   10.251   1.4935   7.3952   2.0305 2.855458 2.520598 
1 1 1   32    7    7 o   17.419   0.8650  313.026   30.047  336.961   42.276  288.593   42.714   18.116   1.1668   16.722   1.2772 1.393608 1.729929 
1 1 1   32    7    8 o   9.2609   1.2280   93.264   22.128  107.367   31.116   78.834   31.475   10.111   1.5387   8.4107   1.9142 1.700378 2.455960 
1 1 1   32    7    9 o   6.5443   1.1984   38.941   15.880   78.042   28.325   21.018   19.177   8.4172   1.7400   4.6713   1.6483 3.745859 2.396769 
1 1 1   32    7   10 o   4.0834   1.0949   12.711   12.621   19.470   17.509   5.4026   18.208   4.4881   1.5757   3.6786   1.5207 0.8095567 2.189825 
1 1 1   32    7   11 o   12.619   0.6743  163.077   16.976  149.485   23.951  176.797   24.064   12.079   0.9914   13.160   0.9143 -1.080788 1.348647 
1 1 1   32    7   12 o   4.1917   1.1141   14.859   12.671   14.819   18.233   14.896   17.622   4.2065   1.5874   4.1768   1.5637 0.2975464E-01 2.228236 
1 1 1   32    7   13 o   8.3740   0.8545   72.968   14.310   73.701   20.430   72.262   20.051   8.4138   1.2141   8.3342   1.2029 0.7950783E-01 1.709068 
1 1 1   32    7   14 o   8.4624   0.8967   76.784   14.551   91.100   20.456   62.120   20.703   9.3765   1.0908   7.5482   1.4236 1.828259 1.793481 
1 1 1   32    7   15 o   9.2095   0.8083   88.318   14.882   85.032   20.838   91.738   21.262   9.0314   1.1537   9.3877   1.1324 -0.3563585 1.616573 
1 1 1   32    7   16 o   5.0203   0.9856   20.525   13.222  -9.3806   18.122   54.569   19.335   2.9950   1.3660   7.0456   1.4211 -4.050653 1.971162 
1 1 1   32    7   17 o   8.4331   0.8779   77.004   14.080   59.441   20.044   94.110   19.782   7.3481   1.4153   9.5182   1.0392 -2.170126 1.755799 
1 1 1   32    7   18 o   5.6260   1.1063   35.865   13.155   44.010   18.392   27.334   18.822   6.2561   1.4911   4.9958   1.6348 1.260365 2.212678 
1 1 1   32    7   19 o   6.0379   1.0895   41.530   13.284   35.255   18.637   48.010   18.939   5.5572   1.5940   6.5187   1.4858 -0.9614859 2.179076 
1 1 1   32    7   20 o   6.1732   1.0785   43.943   13.292   49.089   18.707   38.696   18.890   6.5698   1.4614   5.7765   1.5865 0.7932625 2.157014 
1 1 1   32    7   21 o   7.6047   0.9824   66.517   14.225   41.446   19.979   92.292   20.257   5.9045   1.6356   9.3049   1.0885 -3.400407 1.964728 
1 1 1   32    7   22 o   3.7328   0.9937   6.7119   11.657 -10.9557   16.066   26.356   16.941   2.6764   1.2440   4.7891   1.5500 -2.112702 1.987441 
1 1 1   32    7   23 o   3.2253   0.9453  -3.1175   11.627 -24.0723   16.505   17.522   16.381   2.3345   1.1325   4.1161   1.5140 -1.781580 1.890691 
1 1 1   32    7   24 o   3.8929   1.0752   12.292   12.985   23.315   17.559  -1.0119   19.290   4.5024   1.5781   3.2834   1.4606 1.219003 2.150310 
1 1 1   32    7   25 o   3.9215   1.1234   13.269   13.793   9.3698   20.305   16.611   18.796   3.7679   1.5852   4.0751   1.5924 -0.3072908 2.246863 
1 1 1   32    7   26 o   5.5428   1.1032   36.754   13.835   60.041   20.781   18.219   18.540   6.9756   1.5315   4.1100   1.5883 2.865619 2.206371 
1 1 1   32    8    0 o   15.619   0.8175  246.694   25.536  246.694   25.536   0.0000   0.0000   15.619   0.8175  ?   ?       ?      ? 
1 1 1   32    8    1 o   8.0923   1.1705   67.017   18.944   67.017   18.944   0.0000   0.0000   8.0923   1.1705  ?   ?       ?      ? 
1 1 1   32    8    2 o   10.159   1.1269  112.414   21.557  137.033   29.520   84.286   31.555   11.543   1.2787   8.7758   1.8558 2.767147 2.253705 
1 1 1   32    8    3 o   14.400   0.9217  214.053   26.301  178.833   36.668  251.376   37.747   13.147   1.3945   15.654   1.2057 -2.506371 1.843449 
1 1 1   32    8    4 o   5.4623   1.3581   27.234   19.318   42.433   27.060   11.436   27.587   6.2772   1.9501   4.6473   1.8908 1.629868 2.716258 
1 1 1   32    8    5 o   8.6370   1.2478   82.250   21.390   44.905   29.880  121.506   30.635   6.4531   2.0554   10.821   1.4156 -4.367726 2.495679 
1 1 1   32    8    6 o   9.4088   1.2257   97.158   22.056   59.948   30.679  136.964   31.731   7.3284   2.0256   11.489   1.3809 -4.160776 2.451488 
1 1 1   32    8    7 o   6.5376   1.2306   42.152   19.884   0.5502   27.827   85.551   28.422   4.2041   1.8145   8.8712   1.6630 -4.667142 2.461276 
1 1 1   32    8    8 o   13.764   0.7636  180.159   20.027  244.248   35.579  150.434   24.230   15.398   1.1553   12.129   0.9988 3.268888 1.527199 
1 1 1   32    8    9 o   10.995   0.9079  126.432   18.471  123.274   32.768  127.903   22.363   10.812   1.5153   11.177   1.0003 -0.3652515 1.815728 
1 1 1   32    8   10 f   15.266   0.6170  237.443   18.838  234.944   26.603  239.956   26.678   15.184   0.8760   15.348   0.8691 -0.1633472 1.234002 
1 1 1   32    8   11 o   6.5398   1.0716   46.990   13.778   52.632   19.504   41.371   19.465   6.9547   1.4493   6.1249   1.5790 0.8297591 2.143238 
1 1 1   32    8   12 o   13.078   0.6538  175.192   17.083  167.804   24.320  182.388   24.002   12.798   0.9502   13.359   0.8983 -0.5615425 1.307597 
1 1 1   32    8   13 o   15.429   0.6162  243.333   19.011  237.970   26.647  248.894   27.130   15.255   0.8734   15.602   0.8694 -0.3477793 1.232382 
1 1 1   32    8   14 o   8.0536   0.9078   69.170   14.261   74.164   20.030   64.036   20.310   8.4264   1.1885   7.6808   1.3725 0.7456031 1.815570 
1 1 1   32    8   15 f   6.2824   1.0862   43.953   13.546   40.137   18.812   48.061   19.522   5.9920   1.5560   6.5728   1.5160 -0.5807962 2.172383 
1 1 1   32    8   16 o   5.6538   1.0996   35.839   12.845   33.450   18.357   38.131   17.979   5.4713   1.5856   5.8363   1.5238 -0.3650584 2.199156 
1 1 1   32    8   17 o   3.6698   1.0570   7.6260   12.217   8.5132   17.251   6.7333   17.304   3.7168   1.5013   3.6228   1.4884 0.9405732E-01 2.114069 
1 1 1   32    8   18 o   6.2497   1.1010   44.452   13.712   45.536   19.137   43.309   19.656   6.3396   1.5274   6.1598   1.5860 0.1798348 2.201909 
1 1 1   32    8   19 o   2.8455   0.9240  -9.9245   12.025 -13.4309   16.796  -6.2367   17.225   2.6970   1.2597   2.9940   1.3521 -0.2970927 1.847925 
1 1 1   32    8   20 o   4.8110   1.1128   26.145   12.335   25.509   17.675   26.749   17.222   4.7672   1.5854   4.8547   1.5619 -0.8752155E-01 2.225511 
1 1 1   32    8   21 o   5.1465   1.0753   30.217   12.589   16.855   17.732   43.794   17.875   4.1522   1.5658   6.1408   1.4741 -1.988633 2.150513 
1 1 1   32    8   22 o   3.0741   0.9636  -2.0119   11.774  -0.1158   16.966  -3.7737   16.353   3.1788   1.3936   2.9695   1.3312 0.2093127 1.927237 
1 1 1   32    8   23 o   2.7596   0.8972  -8.3260   11.391  -5.3954   16.118 -11.2499   16.100   2.8664   1.2999   2.6528   1.2371 0.2135890 1.794498 
1 1 1   32    8   24 o   4.8511   1.0371   23.541   12.818   2.2368   17.199   50.158   19.224   3.2545   1.4155   6.4477   1.5162 -3.193233 2.074277 
1 1 1   32    8   25 o   7.2839   1.0708   63.940   14.954   66.455   22.958   62.087   19.709   7.3275   1.6105   7.2403   1.4118 0.8718109E-01 2.141664 
1 1 1   32    8   26 o   5.2625   1.1659   35.972   13.802   30.718   20.119   40.644   18.969   4.8933   1.6907   5.6317   1.6058 -0.7383966 2.331741 
1 1 1   32    9    0 o   7.2148   1.3240   55.185   18.401   55.185   18.401   0.0000   0.0000   7.2148   1.3240  ?   ?       ?      ? 
1 1 1   32    9    1 o   13.326   0.8697  179.974   23.180  179.974   23.180   0.0000   0.0000   13.326   0.8697  ?   ?       ?      ? 
1 1 1   32    9    2 o   5.4035   1.9361   27.725   26.557   27.725   26.557   0.0000   0.0000   5.4035   1.9361  ?   ?       ?      ? 
1 1 1   32    9    3 o   10.548   1.0599  115.916   22.351  116.990   31.265  114.792   31.965   10.605   1.4741   10.491   1.5235 0.1139107 2.119853 
1 1 1   32    9    4 o   8.1388   1.3098   73.151   20.852   77.441   29.273   68.731   29.710   8.4034   1.7962   7.8742   1.9068 0.5292034 2.619586 
1 1 1   32    9    5 o   8.4101   1.2894   76.323   21.736   50.913   29.663  105.787   31.942   6.7869   2.0288   10.033   1.5918 -3.246369 2.578719 
1 1 1   32    9    6 o   9.2029   1.2220   91.979   21.840   72.561   30.545  112.290   31.238   8.0585   1.9221   10.347   1.5095 -2.288757 2.444020 
1 1 1   32    9    7 o   7.4844   1.3632   63.123   20.785   75.469   29.214   50.468   29.578   8.2427   1.8207   6.7261   2.0294 1.516570 2.726408 
1 1 1   32    9    8 o   7.5909   1.1572   71.261   16.507   38.257   29.337   86.551   19.968   6.0065   2.0426   9.1752   1.0882 -3.168678 2.314417 
1 1 1   32    9    9 o   4.2996   1.1028  -6.0000   14.301   42.992   25.394 -28.7529   17.306   6.2286   1.8806   2.3705   1.1522 3.858099 2.205509 
1 1 1   32    9   10 o   16.809   0.5995  288.319   20.106  307.694   28.259  268.456   28.612   17.395   0.8123   16.224   0.8818 1.170986 1.198903 
1 1 1   32    9   11 o   12.149   0.6960  152.919   16.701  177.251   23.383  127.579   23.862   13.175   0.8874   11.124   1.0725 2.050480 1.392059 
1 1 1   32    9   12 o   5.2662   1.1517   30.198   13.370   31.222   18.587   29.101   19.245   5.3402   1.6082   5.1923   1.6491 0.1479239 2.303397 
1 1 1   32    9   13 o   8.0036   0.8718   67.017   13.947   70.194   20.069   64.050   19.396   8.1891   1.2253   7.8182   1.2404 0.3708930 1.743593 
1 1 1   32    9   14 o   3.6840   1.0507   6.3666   12.408   15.259   17.315  -3.0190   17.789   4.1526   1.5510   3.2154   1.4178 0.9371152 2.101364 
1 1 1   32    9   15 o   6.6652   1.0458   49.263   13.597   43.483   18.943   55.406   19.528   6.2349   1.5304   7.0955   1.4256 -0.8606768 2.091516 
1 1 1   32    9   16 o   6.5284   1.0567   47.877   13.585   38.928   19.240   56.773   19.184   5.8691   1.5967   7.1877   1.3847 -1.318565 2.113471 
1 1 1   32    9   17 o   5.2478   1.0964   30.397   12.844   19.031   18.114   41.890   18.214   4.4008   1.5961   6.0948   1.5035 -1.693919 2.192726 
1 1 1   32    9   18 o   4.4643   1.1192   20.306   12.686   24.928   17.517   15.209   18.395   4.7757   1.5778   4.1530   1.5879 0.6226821 2.238479 
1 1 1   32    9   19 o   4.7841   1.1100   24.885   12.611   16.688   17.625   33.482   18.050   4.1798   1.5641   5.3884   1.5754 -1.208676 2.219974 
1 1 1   32    9   20 o   5.1216   1.0907   30.460   12.151   33.938   17.122   26.931   17.246   5.3941   1.5213   4.8491   1.5633 0.5449691 2.181330 
1 1 1   32    9   21 o   3.0053   0.9369  -5.2908   11.667 -18.5826   16.694   7.4008   16.312   2.5038   1.1949   3.5068   1.4434 -1.002972 1.873843 
1 1 1   32    9   22 o   5.6997   0.9539   37.913   12.461   62.439   17.231   11.026   18.041   7.6019   1.1333   3.7975   1.5348 3.804407 1.907899 
1 1 1   32    9   23 o   4.4760   1.0911   22.369   12.203   14.445   17.100   30.593   17.420   3.9115   1.5215   5.0406   1.5645 -1.129126 2.182295 
1 1 1   32    9   24 o   6.3573   1.0550   49.018   13.212   53.569   18.250   44.006   19.151   6.7421   1.3993   5.9725   1.5792 0.7695999 2.109936 
1 1 1   32    9   25 o   3.6739   1.0754   9.4487   12.790   16.338   19.904   4.6030   16.693   4.0564   1.6217   3.2915   1.4128 0.7648656 2.150774 
1 1 1   32   10    0 o   16.552   0.8011  277.174   26.519  277.174   26.519   0.0000   0.0000   16.552   0.8011  ?   ?       ?      ? 
1 1 1   32   10    1 o   4.5590   1.5520   20.404   16.937   20.404   16.937   0.0000   0.0000   4.5590   1.5520  ?   ?       ?      ? 
1 1 1   32   10    2 o   3.6559   1.6297  -7.3280   24.147  -7.3280   24.147   0.0000   0.0000   3.6559   1.6297  ?   ?       ?      ? 
1 1 1   32   10    3 o   8.0019   1.2730   70.643   19.831   72.588   26.936   68.340   29.304   8.1544   1.7064   7.8494   1.8894 0.3050356 2.545912 
1 1 1   32   10    4 o   19.421   0.8318  387.993   32.305  382.450   45.323  393.718   46.058   19.281   1.1753   19.562   1.1772 -0.2810726 1.663513 
1 1 1   32   10    5 o   15.689   0.8800  254.468   27.608  248.975   38.767  260.121   39.326   15.515   1.2494   15.862   1.2396 -0.3475943 1.759976 
1 1 1   32   10    6 o   6.5923   1.3930   48.158   19.901   40.976   27.815   55.690   28.485   6.1442   1.9858   7.0405   1.9540 -0.8962603 2.785962 
1 1 1   32   10    7 o   12.996   0.8331  179.699   19.814  160.674   34.988  188.681   24.041   12.383   1.4127   13.610   0.8832 -1.226374 1.666109 
1 1 1   32   10    8 o   5.8586   1.2586   36.632   15.285   39.978   27.176   35.084   18.485   6.0564   1.9635   5.6609   1.5751 0.3954358 2.517179 
1 1 1   32   10    9 f   3.7044   1.1284  -1.5966   14.529   9.5044   24.835  -7.3727   17.915   4.3356   1.7824   3.0731   1.3841 1.262495 2.256727 
1 1 1   32   10   10 o   4.0525   1.0735   11.437   12.529   23.536   17.794  -0.4597   17.644   4.7713   1.5909   3.3337   1.4418 1.437554 2.147030 
1 1 1   32   10   11 o   9.1229   0.8026   86.334   14.643   86.549   20.629   86.115   20.789   9.1361   1.1290   9.1097   1.1411 0.2638340E-01 1.605178 
1 1 1   32   10   12 o   5.5960   1.1219   34.761   13.165   37.673   18.563   31.814   18.674   5.8187   1.5622   5.3734   1.6105 0.4452763 2.243710 
1 1 1   32   10   13 o   5.9632   1.1073   39.515   13.433   33.859   18.552   45.748   19.475   5.5197   1.5924   6.4067   1.5391 -0.8870506 2.214649 
1 1 1   32   10   14 o   13.514   0.6405  187.650   17.310  185.960   24.329  189.382   24.635   13.453   0.9042   13.575   0.9074 -0.1219444 1.280978 
1 1 1   32   10   15 f   7.9267   0.9328   68.538   14.175   55.112   20.333   81.230   19.770   7.0369   1.4911   8.8165   1.1212 -1.779578 1.865621 
1 1 1   32   10   16 o   6.4665   1.0608   47.628   13.558   56.409   18.663   37.816   19.729   7.1667   1.3517   5.7662   1.6353 1.400479 2.121636 
1 1 1   32   10   17 o   6.1654   1.0952   43.263   13.491   41.136   18.858   45.493   19.307   6.0065   1.5569   6.3244   1.5406 -0.3179331 2.190338 
1 1 1   32   10   18 o   3.2667   0.9910   0.8531   11.836   7.0687   16.456  -5.8086   17.037   3.5440   1.4532   2.9894   1.3478 0.5546272 1.982029 
1 1 1   32   10   19 o   5.0962   1.0807   29.557   12.546   41.396   17.620   17.381   17.868   5.9837   1.4804   4.2086   1.5748 1.775099 2.161433 
1 1 1   32   10   20 o   8.2130   0.8386   72.921   13.766   73.763   19.221   72.033   19.725   8.2743   1.1615   8.1518   1.2099 0.1224852 1.677156 
1 1 1   32   10   21 o   3.0404   0.9522  -2.3019   11.504   1.9166   16.767  -6.0540   15.813   3.2541   1.4064   2.8268   1.2841 0.4272792 1.904454 
1 1 1   32   10   22 o   3.2628   0.9257  -4.4057   11.496   21.308   16.128 -30.9644   16.391   4.3603   1.5134   2.1652   1.0666 2.195097 1.851436 
1 1 1   32   10   23 o   3.5213   1.0310   8.2291   11.865   8.8472   16.437   7.5567   17.144   3.5340   1.4511   3.5085   1.4650 0.2542090E-01 2.062048 
1 1 1   32   10   24 o   3.5048   1.0348   7.3619   12.160   2.8952   16.652   12.465   17.799   3.2252   1.3978   3.7845   1.5262 -0.5593438 2.069589 
1 1 1   32   10   25 o   2.8854   0.9348  -8.2857   12.760 -24.2857   19.997   2.7026   16.572   2.5923   1.2550   3.1785   1.3858 -0.5861464 1.869623 
1 1 1   32   11    0 o   10.249   1.4738  109.481   30.208  109.481   30.208   0.0000   0.0000   10.249   1.4738  ?   ?       ?      ? 
1 1 1   32   11    1 o   16.727   0.8024  283.398   26.842  283.398   26.842   0.0000   0.0000   16.727   0.8024  ?   ?       ?      ? 
1 1 1   32   11    2 o   14.616   1.2461  220.580   36.427  220.580   36.427   0.0000   0.0000   14.616   1.2461  ?   ?       ?      ? 
1 1 1   32   11    3 o   7.9097   1.2979   70.178   20.352   85.946   28.507   53.788   29.064   8.8833   1.6657   6.9361   1.9908 1.947201 2.595788 
1 1 1   32   11    4 o   14.371   1.0041  225.823   26.957  306.584   37.551  139.946   38.721   17.279   1.0866   11.464   1.6889 5.815296 2.008246 
1 1 1   32   11    5 o   9.5478   1.1622   98.147   21.743   98.907   30.474   97.359   31.031   9.6660   1.5764   9.4295   1.7083 0.2365179 2.324498 
1 1 1   32   11    6 o   7.9446   1.2838   68.324   21.144   38.861   28.693  103.335   31.279   6.0209   2.0202   9.8683   1.5848 -3.847334 2.567691 
1 1 1   32   11    7 o   12.893   0.8091  171.572   19.483  171.984   34.266  171.376   23.683   12.830   1.3354   12.956   0.9140 -0.1258097 1.618212 
1 1 1   32   11    8 o   8.3583   1.0994   70.937   16.669   87.888   30.863   63.956   19.807   8.8798   1.7994   7.8369   1.2637 1.042899 2.198834 
1 1 1   32   11    9 o   12.922   0.8219  176.085   19.651  164.646   34.469  181.595   23.920   12.513   1.3773   13.331   0.8972 -0.8175764 1.643712 
1 1 1   32   11   10 o   3.3980   0.9795  -2.3435   12.104 -22.6230   17.254   17.310   16.986   2.5082   1.2018   4.2878   1.5470 -1.779562 1.958976 
1 1 1   32   11   11 o   12.368   0.6659  157.456   16.397  139.965   23.078  175.288   23.302   11.655   0.9900   13.080   0.8907 -1.424810 1.331768 
1 1 1   32   11   12 o   8.3905   0.8506   73.987   14.154   63.349   19.989   84.684   20.046   7.7553   1.2887   9.0256   1.1105 -1.270323 1.701196 
1 1 1   32   11   13 o   3.4536   1.0140   3.3653   11.862  -4.4997   16.873   11.053   16.681   3.0636   1.3642   3.8435   1.5006 -0.7799039 2.028045 
1 1 1   32   11   14 o   5.5802   1.1136   35.041   13.138   41.224   18.234   28.367   18.944   6.0673   1.5090   5.0930   1.6381 0.9743586 2.227199 
1 1 1   32   11   15 o   7.4153   0.9543   59.657   13.839   55.831   19.627   63.439   19.516   7.0959   1.4323   7.7348   1.2616 -0.6388741 1.908697 
1 1 1   32   11   16 o   4.9835   1.1026   27.498   12.380   21.814   17.684   32.961   17.337   4.5664   1.5847   5.4005   1.5335 -0.8341918 2.205163 
1 1 1   32   11   17 o   4.0565   1.0742   13.654   12.321   23.533   17.462   3.8619   17.385   4.6615   1.5760   3.4515   1.4602 1.209927 2.148470 
1 1 1   32   11   18 o   4.9034   1.1028   27.064   12.739   36.565   17.525   16.419   18.551   5.6182   1.5220   4.1886   1.5962 1.429612 2.205506 
1 1 1   32   11   19 o   8.0574   0.8544   70.440   13.733   74.554   19.220   66.149   19.629   8.3251   1.1544   7.7896   1.2599 0.5355229 1.708795 
1 1 1   32   11   20 o   5.8190   0.8840   37.610   12.674   75.871   17.797  -1.7596   18.053   8.4371   1.0547   3.2010   1.4190 5.236048 1.768064 
1 1 1   32   11   21 o   3.0670   0.9559  -0.8676   11.436   0.5454   16.057  -2.3221   16.291   3.1207   1.3623   3.0133   1.3413 0.1074252 1.911776 
1 1 1   32   11   22 o   3.5673   1.0141   7.5622   11.839  -4.4048   17.003   18.823   16.494   2.9678   1.3415   4.1667   1.5212 -1.198930 2.028224 
1 1 1   32   11   23 o   2.8836   0.9083  -7.6625   11.332 -22.3486   15.678   8.4035   16.398   2.2709   1.1022   3.4963   1.4440 -1.225380 1.816609 
1 1 1   32   11   24 o   3.7561   1.0599   12.498   12.197   6.7191   17.174   18.379   17.326   3.4225   1.4498   4.0897   1.5464 -0.6671858 2.119741 
1 1 1   32   12    0 o   6.6440   1.8907   48.972   26.325   48.972   26.325   0.0000   0.0000   6.6440   1.8907  ?   ?       ?      ? 
1 1 1   32   12    1 o   10.693   1.4243  119.526   30.461  119.526   30.461   0.0000   0.0000   10.693   1.4243  ?   ?       ?      ? 
1 1 1   32   12    2 o   10.116   1.4932  107.576   30.209  107.576   30.209   0.0000   0.0000   10.116   1.4932  ?   ?       ?      ? 
1 1 1   32   12    3 o   4.2446   1.2493   5.4056   18.151   16.475   24.238  -8.7278   27.387   4.6499   1.8107   3.8393   1.7218 0.8105989 2.498601 
1 1 1   32   12    4 o   9.0303   1.2033   88.998   21.095   68.719   29.378  110.584   30.310   7.8126   1.8988   10.248   1.4788 -2.435370 2.406685 
1 1 1   32   12    5 f   4.3924   1.1842   0.7757   17.675 -33.7708   24.769   36.617   25.229   2.9619   1.4246   5.8229   1.8921 -2.861006 2.368433 
1 1 1   32   12    6 o   6.4052   1.2264   43.817   15.300   51.562   27.102   40.194   18.536   6.7624   1.9163   6.0480   1.5310 0.7144446 2.452791 
1 1 1   32   12    7 o   10.008   0.9108  100.480   17.378  118.218   30.358   91.835   21.194   10.590   1.4334   9.4272   1.1241 1.162378 1.821568 
1 1 1   32   12    8 o   8.8365   1.1640   98.571   17.711   55.747   31.786  117.852   21.329   6.9633   2.1044   10.710   0.9958 -3.746366 2.328065 
1 1 1   32   12    9 o   8.8869   0.9874   80.461   16.772   94.278   29.091   73.582   20.527   9.3803   1.5506   8.3936   1.2228 0.9867706 1.974742 
1 1 1   32   12   10 f   11.831   0.6785  143.988   16.052  143.030   22.460  144.988   22.949   11.794   0.9522   11.869   0.9667 -0.7540989E-01 1.356936 
1 1 1   32   12   11 o   5.2810   1.1117   30.724   12.646   28.003   17.845   33.469   17.924   5.0716   1.5850   5.4904   1.5593 -0.4187956 2.223432 
1 1 1   32   12   12 o   12.306   0.6584  155.909   16.195  161.037   22.841  150.724   22.966   12.516   0.9124   12.095   0.9494 0.4209967 1.316753 
1 1 1   32   12   13 o   4.9379   1.0403   24.057   12.711   44.864   18.125   3.9202   17.830   6.3499   1.4579   3.5258   1.4845 2.824101 2.080699 
1 1 1   32   12   14 o   5.3825   1.0802   32.599   12.819   44.340   17.613   19.377   18.691   6.3096   1.4289   4.4554   1.6205 1.854223 2.160494 
1 1 1   32   12   15 o   5.8083   1.1014   38.435   13.147   43.609   18.427   33.071   18.762   6.2128   1.5000   5.4037   1.6131 0.8090911 2.202736 
1 1 1   32   12   16 o   3.5309   1.0426   5.3927   12.290   6.7939   17.069   3.8841   17.710   3.5812   1.4756   3.4806   1.4732 0.1006167 2.085126 
1 1 1   32   12   17 o   3.3759   0.9812  -0.4182   11.813 -16.4671   16.230   17.666   17.228   2.5337   1.2003   4.2181   1.5525 -1.684374 1.962340 
1 1 1   32   12   18 o   3.1830   0.9385  -4.1372   11.390 -23.2660   15.838   16.350   16.391   2.2975   1.1134   4.0684   1.5111 -1.770992 1.876947 
1 1 1   32   12   19 o   5.4102   1.1001   34.039   12.752   25.875   17.513   43.253   18.606   4.7572   1.5779   6.0632   1.5333 -1.305962 2.200200 
1 1 1   32   12   20 o   4.6070   1.0213   22.186   12.057   40.050   16.881   3.5874   17.225   5.8518   1.4498   3.3622   1.4389 2.489625 2.042673 
1 1 1   32   12   21 o   3.1896   0.9714   1.7844   11.424   7.6538   16.095  -4.1742   16.217   3.4644   1.4307   2.9148   1.3145 0.5495918 1.942891 
1 1 1   32   12   22 o   4.2031   1.0988   19.005   12.508   12.490   18.228   24.805   17.197   3.8264   1.5440   4.5798   1.5639 -0.7533891 2.197665 
1 1 1   32   12   23 o   6.7422   1.0440   54.576   14.199   74.921   20.700   36.495   19.514   8.1255   1.2737   5.3589   1.6546 2.766576 2.088073 
1 1 1   32   12   24 o   4.7184   0.8859   15.774   12.594   59.065   18.240 -23.6678   17.410   7.0552   1.3417   2.3817   1.1572 4.673508 1.771817 
1 1 1   32   13    0 o   11.652   1.3949  142.011   32.506  142.011   32.506   0.0000   0.0000   11.652   1.3949  ?   ?       ?      ? 
1 1 1   32   13    1 o   4.1449   1.7387   5.7039   24.313   5.7039   24.313   0.0000   0.0000   4.1449   1.7387  ?   ?       ?      ? 
1 1 1   32   13    2 o   9.0076   1.6673   88.872   28.930   88.872   28.930   0.0000   0.0000   9.0076   1.6673  ?   ?       ?      ? 
1 1 1   32   13    3 o   9.8828   1.1460  105.968   21.931  112.390   29.833   98.417   32.351   10.336   1.4432   9.4301   1.7806 0.9055567 2.292029 
1 1 1   32   13    4 o   7.8988   1.2881   70.134   20.101   55.352   28.188   85.428   28.672   6.9911   1.9450   8.8065   1.6894 -1.815306 2.576241 
1 1 1   32   13    5 f   4.2883   1.1562   14.390   14.461  -4.9155   25.556   23.483   17.539   3.8127   1.6893   4.7639   1.5790 -0.9511709 2.312402 
1 1 1   32   13    6 o   6.3408   1.1540   36.616   14.872   74.797   26.511   19.081   17.966   8.2181   1.6699   4.4636   1.5932 3.754473 2.307972 
1 1 1   32   13    7 o   5.1772   1.2646   25.372   14.807   35.999   27.402   20.990   17.597   5.7827   1.9741   4.5716   1.5811 1.211154 2.529210 
1 1 1   32   13    8 o   3.5097   1.0861  -2.7998   13.532   5.5891   24.127  -6.6494   16.344   4.0873   1.7242   2.9321   1.3212 1.155220 2.172196 
1 1 1   32   13    9 o   5.9691   1.1569   43.454   15.213   17.440   26.765   55.869   18.490   4.7624   1.8880   7.1758   1.3376 -2.413308 2.313794 
1 1 1   32   13   10 o   3.0779   0.9605  -9.1708   12.131   7.3814   18.302 -22.1430   16.202   3.7521   1.5349   2.4036   1.1551 1.348509 1.920940 
1 1 1   32   13   11 o   16.663   0.5899  284.284   19.653  287.296   27.571  281.174   28.021   16.758   0.8226   16.568   0.8456 0.1900616 1.179727 
1 1 1   32   13   12 o   7.1201   0.9775   55.727   13.409   53.779   19.228   57.572   18.710   6.9769   1.4261   7.2633   1.3372 -0.2864180 1.954998 
1 1 1   32   13   13 o   9.0406   0.7881   85.537   14.246   83.094   19.850   88.131   20.457   8.9077   1.1142   9.1734   1.1150 -0.2657394 1.576291 
1 1 1   32   13   14 o   7.6631   0.8945   62.555   13.709   62.544   19.281   62.567   19.495   7.6651   1.2577   7.6610   1.2723 0.4055977E-02 1.789048 
1 1 1   32   13   15 o   3.3241   0.9999   2.0356   11.714  -2.4848   16.058   7.1765   17.125   3.0418   1.3439   3.6065   1.4811 -0.5646074 1.999882 
1 1 1   32   13   16 o   3.8119   0.9883   5.9933   11.820 -14.4825   16.290   28.762   17.178   2.6017   1.2232   5.0221   1.5527 -2.420430 1.976643 
1 1 1   32   13   17 o   6.4369   0.9898   47.158   12.791   31.609   17.856   63.544   18.331   5.2022   1.5784   7.6716   1.1947 -2.469472 1.979535 
1 1 1   32   13   18 o   4.5535   1.1297   22.478   12.822   27.884   18.653   17.635   17.654   4.9128   1.6284   4.1942   1.5662 0.7186179 2.259315 
1 1 1   32   13   19 o   11.102   0.7291  130.848   15.971  160.615   23.356  104.707   21.887   12.338   0.9465   9.8662   1.1092 2.471883 1.458150 
1 1 1   32   13   20 o   7.2450   1.0025   62.400   14.028   43.724   20.452   78.989   19.276   5.9650   1.6558   8.5250   1.1306 -2.560014 2.004917 
1 1 1   32   13   21 o   7.8762   1.0925   75.188   16.045   69.406   26.808   78.416   20.029   7.3335   1.8328   8.4189   1.1895 -1.085366 2.185001 
1 1 1   32   13   22 o   3.6668   1.1041   7.0371   13.723   12.969   22.763   3.6508   17.200   4.0338   1.6866   3.2998   1.4253 0.7339542 2.208180 
1 1 1   32   13   23 o   4.6304   1.1721   26.971   14.247   16.274   23.811   32.936   17.782   4.1633   1.7315   5.0975   1.5803 -0.9342127 2.344232 
1 1 1   32   14    0 o   4.9197   1.5483   25.663   16.995   25.663   16.995   0.0000   0.0000   4.9197   1.5483  ?   ?       ?      ? 
1 1 1   32   14    1 o   13.208   0.9774  178.712   25.821  178.712   25.821   0.0000   0.0000   13.208   0.9774  ?   ?       ?      ? 
1 1 1   32   14    2 o   3.2694   1.5084 -15.2920   22.977 -15.2920   22.977   0.0000   0.0000   3.2694   1.5084  ?   ?       ?      ? 
1 1 1   32   14    3 o   8.9870   1.1882   88.939   20.565   85.461   28.636   92.644   29.552   8.7975   1.6889   9.1764   1.6718 -0.3788643 2.376407 
1 1 1   32   14    4 o   9.2615   0.9938   91.745   16.688   90.680   29.192   92.262   20.339   9.0667   1.6714   9.4563   1.0754 -0.3896103 1.987526 
1 1 1   32   14    5 o   5.7570   1.2372   36.000   14.915   38.354   25.856   34.827   18.258   5.8985   1.9154   5.6155   1.5665 0.2830124 2.474385 
1 1 1   32   14    6 o   4.4031   1.1579   17.350   14.089   1.6550   24.769   24.858   17.130   3.9730   1.7133   4.8333   1.5580 -0.8602271 2.315800 
1 1 1   32   14    7 o   9.1832   0.9267   81.603   16.255  116.653   28.644   64.953   19.742   10.499   1.3641   7.8676   1.2546 2.631162 1.853360 
1 1 1   32   14    8 o   6.5029   1.0298   56.147   15.358   0.5606   27.089   82.479   18.644   4.0788   1.7752   8.9269   1.0443 -4.848063 2.059616 
1 1 1   32   14    9 o   2.9280   0.9650 -21.7801   12.828   0.5642   22.640 -32.3454   15.568   3.7601   1.6297   2.0960   1.0338 1.664119 1.929939 
1 1 1   32   14   10 o   5.9645   0.9977   44.145   15.237 -11.3623   26.329   72.096   18.683   3.6179   1.6487   8.3111   1.1240 -4.693187 1.995358 
1 1 1   32   14   11 o   17.046   0.7709  317.020   23.662  267.799   42.110  339.732   28.605   15.863   1.3273   18.229   0.7846 -2.365176 1.541861 
1 1 1   32   14   12 o   5.3828   1.2384   32.494   15.060   29.463   25.118   34.196   18.817   5.2643   1.8833   5.5012   1.6086 -0.2368999 2.476743 
1 1 1   32   14   13 o   3.9085   1.0830   10.492   12.710   19.169   18.160   2.1585   17.796   4.4012   1.5978   3.4158   1.4622 0.9854422 2.165912 
1 1 1   32   14   14 o   4.7369   1.1521   24.184   13.270   21.002   19.287   27.045   18.287   4.5425   1.6470   4.9314   1.6113 -0.3888950 2.304124 
1 1 1   32   14   15 o   5.5646   1.1329   36.040   13.271   36.298   19.473   35.816   18.134   5.5730   1.6383   5.5562   1.5651 0.1672649E-01 2.265741 
1 1 1   32   14   16 o   3.2390   1.0001   0.2111   12.271  -2.5026   17.941   2.5966   16.821   3.1721   1.4100   3.3060   1.4186 -0.1339605 2.000132 
1 1 1   32   14   17 o   3.4545   1.0540   3.0992   13.075  -3.4499   22.004   6.6735   16.256   3.4448   1.5442   3.4643   1.4348 -0.1947880E-01 2.107907 
1 1 1   32   14   18 o   4.7948   1.1789   22.590   13.903   40.917   23.030   12.081   17.440   5.7595   1.8006   3.8301   1.5222 1.929447 2.357857 
1 1 1   32   14   19 o   2.9424   0.9578  -8.0796   12.758 -16.6335   21.564  -3.4730   15.825   2.9694   1.3996   2.9154   1.3080 0.5400658E-01 1.915667 
1 1 1   32   14   20 o   7.0290   1.1407   59.291   15.119   65.166   25.751   56.201   18.677   7.1315   1.8041   6.9266   1.3965 0.2048435 2.281436 
1 1 1   32   14   21 o   7.4744   1.0968   67.491   15.359   66.754   26.210   67.876   18.954   7.1539   1.8258   7.7948   1.2158 -0.6408792 2.193552 
1 1 1   32   14   22 o   5.2515   1.0643   32.941   12.694   51.916   18.774   16.960   17.230   6.5126   1.4755   3.9903   1.5341 2.522379 2.128528 
1 1 1   32   15    0 o   11.040   0.9317  124.732   20.571  124.732   20.571   0.0000   0.0000   11.040   0.9317  ?   ?       ?      ? 
1 1 1   32   15    1 o   6.3555   1.6367   44.940   20.929   44.940   20.929   0.0000   0.0000   6.3555   1.6367  ?   ?       ?      ? 
1 1 1   32   15    2 o   11.912   0.9182  150.974   21.492  128.026   31.628  170.661   29.294   10.996   1.4382   12.828   1.1418 -1.832093 1.836333 
1 1 1   32   15    3 o   7.2668   1.1293   59.600   15.402   51.983   26.941   63.298   18.772   6.7433   1.9105   7.7903   1.2048 -1.047052 2.258680 
1 1 1   32   15    4 f   4.8351   1.2115   23.147   14.034   22.757   24.959   23.327   16.972   4.9577   1.8600   4.7125   1.5529 0.2452111 2.423047 
1 1 1   32   15    5 o   10.564   0.8557  113.903   17.048  125.380   30.055  108.460   20.700   10.876   1.3818   10.251   1.0096 0.6242218 1.711309 
1 1 1   32   15    6 o   6.1422   1.2039   43.727   15.085   35.431   26.163   47.859   18.463   5.6948   1.9290   6.5895   1.4411 -0.8946743 2.407858 
1 1 1   32   15    7 o   10.051   0.9252  105.202   17.316  110.923   30.937  102.591   20.896   10.152   1.5237   9.9501   1.0500 0.2017984 1.850470 
1 1 1   32   15    8 o   4.8118   1.1818   24.389   14.054   12.939   24.831   29.785   17.047   4.4326   1.7974   5.1910   1.5348 -0.7583961 2.363562 
1 1 1   32   15    9 o   3.9457   1.1695  -1.2082   13.920   24.342   28.152  -9.4767   16.015   5.1152   1.9623   2.7763   1.2729 2.338987 2.338985 
1 1 1   32   15   10 f   9.9521   0.8094  103.621   15.994  106.252   24.225  101.588   21.296   10.038   1.2067   9.8663   1.0792 0.1715670 1.618894 
1 1 1   32   15   11 o   4.1162   1.0571   12.768   14.106 -41.9050   29.189   29.427   16.112   3.1011   1.5048   5.1314   1.4851 -2.030257 2.114193 
1 1 1   32   15   12 o   3.8078   1.4861   11.410   16.355   0.0000   0.0000   11.410   16.355  ?   ?    3.8078   1.4861      ?      ? 
1 1 1   32   15   13 o   2.4964   1.1822 -16.2426   15.722   0.0000   0.0000 -16.2426   15.722  ?   ?    2.4964   1.1822      ?      ? 
1 1 1   32   15   14 o   6.3070   1.4364   45.424   17.713   0.0000   0.0000   45.424   17.713  ?   ?    6.3070   1.4364      ?      ? 
1 1 1   32   15   15 o   5.6169   1.5182   36.889   17.461   0.0000   0.0000   36.889   17.461  ?   ?    5.6169   1.5182      ?      ? 
1 1 1   32   15   16 o   5.3584   1.5710   33.851   17.927   0.0000   0.0000   33.851   17.927  ?   ?    5.3584   1.5710      ?      ? 
1 1 1   32   15   17 o   2.7454   1.2560  -7.2568   15.475   0.0000   0.0000  -7.2568   15.475  ?   ?    2.7454   1.2560      ?      ? 
1 1 1   32   15   18 o   5.0940   1.2404   32.013   15.214   20.776   29.292   36.164   17.804   4.7024   1.9348   5.4855   1.5527 -0.7831903 2.480788 
1 1 1   32   15   19 o   5.0198   1.0026   28.092   12.948   0.8840   18.755   52.872   17.898   3.3114   1.4582   6.7282   1.3765 -3.416821 2.005264 
1 1 1   32   15   20 f   3.0792   0.9719  -2.3193   12.229   3.0362   17.910  -6.9979   16.739   3.3278   1.4459   2.8307   1.2992 0.4971089 1.943830 
1 1 1   32   15   21 o   3.8096   1.0659   12.848   12.278   20.997   18.010   5.7727   16.782   4.2700   1.5843   3.3491   1.4265 0.9208143 2.131890 
1 1 1   32   16    0 o   8.3300   0.9697   76.480   14.803   81.842   18.539   67.049   24.587   8.9019   1.0413   7.7582   1.6361 1.143705 1.939351 
1 1 1   32   16    1 o   10.099   0.8850  102.823   17.354   74.203   22.453  145.290   27.351   8.3855   1.3388   11.812   1.1578 -3.426500 1.769974 
1 1 1   32   16    2 o   4.2189   1.1673   10.325   15.533  -7.9672   23.307   24.941   20.834   3.5066   1.5791   4.9312   1.7195 -1.424549 2.334626 
1 1 1   32   16    3 o   9.1177   0.9372   86.230   16.098   92.536   28.258   83.200   19.587   9.2831   1.5220   8.9524   1.0940 0.3307276 1.874388 
1 1 1   32   16    4 o   4.0346   1.1654   9.6199   14.221   5.9836   25.407   11.279   17.161   4.1757   1.7658   3.8935   1.5215 0.2821259 2.330891 
1 1 1   32   16    5 o   8.8883   1.1052   83.820   16.943   92.768   33.156   80.658   19.711   8.9765   1.9057   8.8000   1.1199 0.1765490 2.210454 
1 1 1   32   16    6 o   4.6477   1.2309   20.513   14.792   8.3371   29.672   24.539   17.063   4.5096   1.9077   4.7858   1.5561 -0.2762280 2.461870 
1 1 1   32   16    7 o   8.0757   1.2226   86.028   17.133   47.564   34.924   98.219   19.661   6.4157   2.2269   9.7357   1.0097 -3.320000 2.445159 
1 1 1   32   16    8 o   6.3214   1.4666   44.637   18.184   0.0000   0.0000   44.637   18.184  ?   ?    6.3214   1.4666      ?      ? 
1 1 1   32   16    9 o   5.3782   1.1842   17.985   14.302   65.506   28.423   1.8757   16.549   7.4505   1.9012   3.3059   1.4125 4.144591 2.368496 
1 1 1   32   16   10 o   5.8305   1.2910   38.208   15.357   39.396   30.967   37.820   17.685   5.8831   2.0925   5.7779   1.5127 0.1052217 2.582024 
1 1 1   32   16   11 o   8.6394   1.1341   91.589   16.449   68.241   31.405  100.415   19.309   7.4636   2.0439   9.8151   0.9836 -2.351490 2.268255 
1 1 1   32   16   12 o   3.2739   1.0348  -3.4682   13.610 -25.7484   26.509   4.5063   15.859   3.1954   1.5196   3.3525   1.4052 -0.1570702 2.069671 
1 1 1   32   16   13 o   8.8234   1.0229   74.550   16.401  134.105   30.668   50.693   19.410   11.023   1.3911   6.6244   1.4999 4.398153 2.045732 
1 1 1   32   16   14 o   11.508   0.6977  140.607   15.946  127.935   23.154  152.039   21.992   10.968   1.0555   12.048   0.9127 -1.079646 1.395354 
1 1 1   32   16   15 o   3.7253   0.9804   3.4149   11.903   29.109   17.503 -18.6923   16.236   4.9966   1.5710   2.4541   1.1732 2.542513 1.960714 
1 1 1   32   16   16 o   3.7838   1.0121   8.4690   11.764   26.108   17.210  -6.9999   16.117   4.7523   1.5636   2.8152   1.2856 1.937171 2.024268 
1 1 1   32   16   17 o   3.2457   1.0405  -3.4713   13.920 -29.8028   29.306   4.2000   15.818   3.2236   1.5502   3.2677   1.3882 -0.4408574E-01 2.080939 
1 1 1   32   16   18 o   3.4288   1.0749   1.6249   13.985 -13.4896   27.490   6.9020   16.243   3.4403   1.6084   3.4173   1.4264 0.2301311E-01 2.149791 
1 1 1   32   16   19 f   6.1672   1.3075   47.801   15.849   55.597   32.273   45.323   18.194   6.2264   2.1419   6.1080   1.5002 0.1183796 2.615036 
1 1 1   32   16   20 o   4.4799   1.2477   21.751   14.868   25.557   30.187   20.532   17.083   4.7362   1.9579   4.2235   1.5472 0.5126610 2.495480 
1 1 1   32   17    0 o   6.6903   1.0966   49.700   14.204   48.906   18.443   50.858   22.267   6.6671   1.4263   6.7135   1.6662 -0.4634857E-01 2.193288 
1 1 1   32   17    1 o   6.6113   1.1762   49.611   16.031   33.237   22.695   65.916   22.648   5.5003   1.7949   7.7224   1.5205 -2.222051 2.352382 
1 1 1   32   17    2 o   5.9162   1.3266   33.802   17.954   61.892   29.816   17.824   22.488   7.2702   1.9917   4.5622   1.7529 2.708038 2.653250 
1 1 1   32   17    3 o   12.123   0.9008  151.016   21.841   0.0000   0.0000  151.016   21.841  ?   ?    12.123   0.9008      ?      ? 
1 1 1   32   17    4 o   3.3504   1.4039   3.7138   15.824   0.0000   0.0000   3.7138   15.824  ?   ?    3.3504   1.4039      ?      ? 
1 1 1   32   17    5 o   4.4572   1.5376   20.393   16.637   0.0000   0.0000   20.393   16.637  ?   ?    4.4572   1.5376      ?      ? 
1 1 1   32   17    6 o   3.7522   1.4950   9.6060   16.861   0.0000   0.0000   9.6060   16.861  ?   ?    3.7522   1.4950      ?      ? 
1 1 1   32   17    7 o   5.3483   1.5694   32.175   17.883   0.0000   0.0000   32.175   17.883  ?   ?    5.3483   1.5694      ?      ? 
1 1 1   32   17    8 o   8.9201   1.0962   83.478   19.556   0.0000   0.0000   83.478   19.556  ?   ?    8.9201   1.0962      ?      ? 
1 1 1   32   17    9 o   2.9983   1.0164 -27.9227   13.294  -1.0807   28.305 -35.5203   15.059   4.0282   1.7817   1.9684   0.9789 2.059856 2.032885 
1 1 1   32   17   10 f   6.8071   1.0082   49.738   13.683   77.497   21.106   29.614   17.970   8.5054   1.2407   5.1089   1.5895 3.396581 2.016418 
1 1 1   32   17   11 o   4.2181   1.1159   15.739   12.733   25.182   19.793   9.0722   16.630   4.7866   1.6756   3.6495   1.4741 1.137113 2.231731 
1 1 1   32   17   12 o   4.9124   1.1461   27.028   12.985   32.937   20.005   22.727   17.069   5.2881   1.6815   4.5368   1.5579 0.7513013 2.292261 
1 1 1   32   17   13 o   7.9823   0.9516   69.097   14.173  111.847   21.988   38.709   18.538   10.242   1.0735   5.7230   1.5716 4.518645 1.903220 
1 1 1   32   17   14 o   5.4889   1.0484   35.554   12.933   16.355   18.732   53.041   17.878   4.1502   1.5985   6.8277   1.3570 -2.677574 2.096812 
1 1 1   32   17   15 o   3.3817   1.0087   1.2718   12.225   14.900   18.175  -9.9875   16.520   4.0211   1.5674   2.7424   1.2701 1.278768 2.017336 
1 1 1   32   17   16 o   6.4371   1.0556   50.005   13.364   42.407   19.849   56.306   18.075   5.8769   1.6311   6.9973   1.3404 -1.120348 2.111214 
1 1 1   32   17   17 f   4.9781   1.1197   30.200   12.524   29.285   18.774   30.933   16.812   4.9052   1.6341   5.0510   1.5313 -0.1457286 2.239434 
1 1 1   32   17   18 o   3.5412   1.0139   8.7565   11.696  -1.2548   17.565   16.732   15.678   3.1164   1.3895   3.9660   1.4769 -0.8495634 2.027802 
1 1 1   32   17   19 o   5.1625   1.1047   33.075   12.428   39.700   18.465   27.587   16.804   5.6015   1.5798   4.7234   1.5446 0.8781347 2.209450 
1 1 1   32   18    0 o   3.5148   1.0581  -4.5595   14.110   15.024   20.640 -21.7417   19.333   4.3033   1.6722   2.7262   1.2968 1.577057 2.116128 
1 1 1   32   18    1 o   5.2961   1.3862   27.898   18.581   28.475   33.151   27.633   22.437   5.4775   2.1218   5.1147   1.7844 0.3627758 2.772410 
1 1 1   32   18    2 o   5.5784   1.7433   35.017   21.589   0.0000   0.0000   35.017   21.589  ?   ?    5.5784   1.7433      ?      ? 
1 1 1   32   18    3 o   7.2040   1.3186   56.662   18.298   0.0000   0.0000   56.662   18.298  ?   ?    7.2040   1.3186      ?      ? 
1 1 1   32   18    4 o   3.8710   1.4708   12.757   15.722   0.0000   0.0000   12.757   15.722  ?   ?    3.8710   1.4708      ?      ? 
1 1 1   32   18    5 o   4.0048   1.1874   5.9555   13.845   16.171   28.617   2.8336   15.820   4.7218   1.9240   3.2878   1.3920 1.434069 2.374759 
1 1 1   32   18    6 o   3.6846   1.1156   3.8381   14.322 -24.6887   30.483   11.918   16.224   3.5349   1.6655   3.8343   1.4846 -0.2993762 2.231144 
1 1 1   32   18    7 o   6.3944   1.1623   52.846   15.712   22.027   30.324   64.156   18.370   5.0115   2.0023   7.7774   1.1810 -2.765915 2.324645 
1 1 1   32   18    8 f   4.8496   1.2487   24.724   14.824   19.330   29.110   26.612   17.225   4.8215   1.9493   4.8777   1.5613 -0.5621910E-01 2.497463 
1 1 1   32   18    9 o   3.7828   1.0702   10.581   12.267   6.4674   19.279   13.380   15.902   3.6935   1.5487   3.8721   1.4773 -0.1785643 2.140345 
1 1 1   32   18   10 o   3.5087   1.0485   4.5423   12.347   8.9845   19.926   1.7735   15.732   3.8381   1.5890   3.1793   1.3682 0.6587355 2.096941 
1 1 1   32   18   11 o   7.2231   1.0308   60.946   14.300   51.135   22.267   67.833   18.656   6.5174   1.6930   7.9288   1.1764 -1.411397 2.061620 
1 1 1   32   18   12 o   7.7526   0.9960   70.134   14.559   56.481   22.500   79.969   19.096   6.8669   1.6573   8.6383   1.1053 -1.771470 1.992051 
1 1 1   32   18   13 o   6.0360   1.0869   45.252   13.367   32.148   21.686   53.281   16.975   5.1924   1.7562   6.8796   1.2809 -1.687112 2.173715 
1 1 1   32   18   14 o   3.9801   1.0274   11.688   12.108   30.051   17.460  -5.3265   16.807   5.0277   1.5672   2.9325   1.3289 2.095213 2.054720 
1 1 1   32   18   15 o   3.6714   1.0504   10.604   11.964   10.182   17.027   11.015   16.815   3.6536   1.4859   3.6892   1.4850 -0.3558135E-01 2.100722 
1 1 1   32   18   16 o   4.6692   1.1080   25.833   12.222   29.563   17.876   22.558   16.748   4.9251   1.5920   4.4133   1.5416 0.5117602 2.216055 
1 1 1   32   18   17 o   4.9411   1.1160   29.921   12.512   34.591   18.115   25.660   17.303   5.2676   1.5879   4.6145   1.5687 0.6530614 2.232089 
1 1 1   32   18   18 o   3.5563   1.0431   9.2014   12.324   4.0737   18.308   13.450   16.665   3.3607   1.4611   3.7519   1.4890 -0.3911917 2.086141 
1 1 1   32   19    0 o   11.248   0.7585  128.727   16.821  111.951   21.682  154.090   26.659   10.363   1.0461   12.133   1.0987 -1.769548 1.517053 
1 1 1   32   19    1 o   4.5620   1.1754   17.332   15.314   34.206   21.234  -0.9566   22.106   5.4958   1.7308   3.6282   1.5908 1.867577 2.350771 
1 1 1   32   19    2 o   6.1648   1.3291   42.050   17.385   56.111   29.077   34.226   21.689   6.8377   1.9997   5.4919   1.7514 1.345774 2.658173 
1 1 1   32   19    3 o   3.4141   1.1039 -10.5978   16.209  -5.4633   26.718 -13.5883   20.390   3.7896   1.7000   3.0386   1.4086 0.7509379 2.207716 
1 1 1   32   19    4 o   4.6706   1.2743   19.307   15.395   22.645   29.940   18.107   17.949   5.0282   1.9958   4.3130   1.5850 0.7152572 2.548601 
1 1 1   32   19    5 o   8.4610   1.1671   86.767   17.430   68.413   31.667   94.744   20.878   7.4447   2.0580   9.4772   1.1015 -2.032459 2.334234 
1 1 1   32   19    6 o   12.186   0.8760  154.130   20.230  176.598   35.552  143.371   24.602   12.705   1.3991   11.666   1.0544 1.038816 1.751941 
1 1 1   32   19    7 o   6.9274   1.2914   49.178   17.386   89.722   32.360   32.725   20.614   8.5554   1.9364   5.2995   1.7092 3.255843 2.582835 
1 1 1   32   19    8 o   11.566   0.9711  154.786   18.983  131.456   36.711  163.301   22.178   10.622   1.7281   12.510   0.8864 -1.888093 1.942149 
1 1 1   32   19    9 o   6.7983   1.0105   55.160   13.377   38.381   20.584   67.429   17.601   5.6587   1.6897   7.9378   1.1087 -2.279179 2.020916 
1 1 1   32   19   10 o   6.4975   1.0461   50.194   13.254   41.722   20.368   56.416   17.455   5.8943   1.6581   7.1007   1.2760 -1.206392 2.092251 
1 1 1   32   19   11 o   6.8793   1.0211   55.171   13.595   48.543   21.277   59.743   17.673   6.3415   1.6587   7.4172   1.1914 -1.075707 2.042185 
1 1 1   32   19   12 o   4.1599   1.0861   17.783   12.318   9.3925   19.187   23.666   16.067   3.7707   1.5601   4.5492   1.5115 -0.7784717 2.172179 
1 1 1   32   19   13 o   3.0589   0.9685  -5.7730   12.234   6.1317   19.000 -14.2055   15.991   3.5772   1.5206   2.5406   1.1998 1.036651 1.936948 
1 1 1   32   19   14 o   6.9256   0.9836   56.218   13.111   55.131   19.331   57.144   17.841   6.8093   1.4631   7.0420   1.3152 -0.2326727 1.967275 
1 1 1   32   19   15 o   5.1576   1.1267   32.720   12.752   34.679   18.967   31.105   17.227   5.2741   1.6317   5.0411   1.5543 0.2330041 2.253477 
1 1 1   32   19   16 o   3.1969   0.9796   2.9170   11.461   4.8665   17.456   1.4399   15.195   3.3601   1.4436   3.0337   1.3247 0.3263714 1.959287 
1 1 1   32   19   17 o   3.6386   1.0181   9.2576   11.647   22.962   17.329  -2.0347   15.730   4.3725   1.5643   2.9047   1.3036 1.467760 2.036248 
1 1 1   32   20    0 o   12.424   0.7253  159.995   17.688  153.945   22.748  169.245   28.129   12.177   0.9341   12.672   1.1099 -0.4950533 1.450632 
1 1 1   32   20    1 o   9.4549   0.9916   99.941   17.843  114.868   24.320   82.537   26.260   10.402   1.1690   8.5076   1.6021 1.894583 1.983261 
1 1 1   32   20    2 o   3.4187   1.0683  -3.8937   14.985 -27.6981   26.149   7.7457   18.285   3.1295   1.4941   3.7079   1.5275 -0.5783558 2.136660 
1 1 1   32   20    3 f   5.1432   1.3047   29.528   17.217   20.895   28.242   34.635   21.720   4.8334   1.9319   5.4530   1.7540 -0.6196322 2.609399 
1 1 1   32   20    4 o   3.7222   1.1657  -1.7253   15.710   8.3368   28.890  -5.9504   18.720   4.3267   1.8579   3.1177   1.4086 1.208978 2.331497 
1 1 1   32   20    5 o   6.1953   1.3624   46.113   17.887   52.475   31.280   43.023   21.803   6.4077   2.1080   5.9828   1.7264 0.4249039 2.724740 
1 1 1   32   20    6 o   7.8276   1.2269   77.488   18.774   55.061   30.548   91.099   23.799   6.5396   2.0777   9.1157   1.3054 -2.576075 2.453765 
1 1 1   32   20    7 o   4.0443   1.1974   10.201   16.032   3.4274   27.064   13.862   19.898   4.0141   1.7600   4.0745   1.6239 -0.6040049E-01 2.394744 
1 1 1   32   20    8 o   6.7670   1.3600   54.783   18.581   70.712   31.706   46.450   22.933   7.3783   2.0664   6.1558   1.7689 1.222404 2.720077 
1 1 1   32   20    9 f   4.3344   1.1722   17.380   14.721   27.604   20.698   6.9134   20.942   4.8952   1.7135   3.7736   1.5999 1.121663 2.344312 
1 1 1   32   20   10 o   3.5884   1.0745   6.0334   13.321   6.9897   19.291   5.1620   18.415   3.6605   1.5428   3.5162   1.4959 0.1443477 2.148940 
1 1 1   32   20   11 o   5.1623   1.1140   29.993   13.550   49.047   20.113   14.158   18.335   6.3643   1.5859   3.9603   1.5650 2.403993 2.228057 
1 1 1   32   20   12 o   5.6073   1.1241   38.263   13.232   44.867   19.491   32.618   18.021   6.0463   1.5905   5.1684   1.5891 0.8779569 2.248284 
1 1 1   32   20   13 o   4.2066   1.1365   18.547   13.327   21.780   19.431   15.675   18.313   4.4065   1.6436   4.0068   1.5701 0.3996897 2.272970 
1 1 1   32   20   14 o   2.7017   0.8851 -10.1056   11.378  -2.5014   16.923 -16.3781   15.370   3.0103   1.3515   2.3931   1.1433 0.6171494 1.770202 
1 1 1   32   20   15 o   3.9499   1.0499   13.907   11.840   28.383   18.044   2.9610   15.690   4.7666   1.6020   3.1331   1.3573 1.633540 2.099735 
1 1 1   32   20   16 o   3.6792   1.0432   9.9214   12.590   22.254   17.411  -3.5963   18.228   4.3202   1.5651   3.0382   1.3796 1.282027 2.086311 
1 1 1   32   21    0 o   2.6750   0.8827 -12.7016   11.534 -15.6535   15.463  -8.9990   17.317   2.4730   1.1715   2.8769   1.3208 -0.4038773 1.765463 
1 1 1   32   21    1 o   9.0433   0.9479   90.038   17.060   99.195   24.097   80.837   24.155   9.5518   1.2614   8.5347   1.4151 1.017115 1.895708 
1 1 1   32   21    2 o   5.1154   1.2515   22.925   16.131   53.066   27.325   6.8005   19.985   6.4994   1.9482   3.7315   1.5714 2.767910 2.502933 
1 1 1   32   21    3 o   5.6265   1.2334   38.871   15.013   31.565   27.712   41.906   17.861   5.2577   1.9624   5.9953   1.4947 -0.7375631 2.466856 
1 1 1   32   21    4 o   4.5066   1.2352   20.198   15.545   9.5140   29.397   24.345   18.315   4.3496   1.8711   4.6635   1.6130 -0.3139439 2.470409 
1 1 1   32   21    5 o   8.2543   1.1469   71.946   17.081  106.795   31.892   57.927   20.227   9.4342   1.7548   7.0743   1.4773 2.359959 2.293878 
1 1 1   32   21    6 o   3.7015   1.1361   4.2114   14.561   3.4285   26.646   4.5447   17.386   3.9745   1.7444   3.4285   1.4559 0.5459759 2.272148 
1 1 1   32   21    7 o   4.9877   1.2288   28.154   17.033   2.3001   27.547   44.157   21.673   3.9724   1.7573   6.0030   1.7181 -2.030536 2.457637 
1 1 1   32   21    8 o   4.5414   1.2884   19.628   17.319   20.250   29.119   19.287   21.543   4.6908   1.9294   4.3921   1.7079 0.2987223 2.576736 
1 1 1   32   21    9 o   10.640   0.8610  127.477   17.770  141.628   23.528  108.686   27.112   11.488   1.0240   9.7919   1.3844 1.696563 1.721963 
1 1 1   32   21   10 o   2.5723   0.8696 -19.5590   12.651 -14.0347   18.093 -24.8433   17.695   2.7323   1.2861   2.4124   1.1709 0.3198619 1.739212 
1 1 1   32   21   11 o   6.4275   1.1809   51.577   15.284   47.968   20.729   55.877   22.624   6.1952   1.6453   6.6599   1.6944 -0.4647179 2.361802 
1 1 1   32   21   12 o   4.7136   1.2317   26.918   15.846   33.352   19.650   14.955   26.795   5.1499   1.6696   4.2773   1.8114 0.8726106 2.463440 
1 1 1   32   21   13 o   4.0512   1.1376   14.295   15.455   28.077   19.113 -11.7375   26.269   4.7492   1.6475   3.3531   1.5691 1.396037 2.275164 
1 1 1   32   21   14 o   5.2951   1.2704   35.671   15.144   31.796   18.177   44.464   27.381   4.9938   1.6044   5.5964   1.9701 -0.6025667 2.540755 
1 1 1   32   22    0 o   8.9806   0.8552   84.610   15.098   71.024   19.343  105.790   24.151   8.0976   1.1944   9.8636   1.2243 -1.765963 1.710344 
1 1 1   32   22    1 o   3.8540   1.0654   6.2940   13.316   26.981   19.580 -11.5080   18.163   4.8533   1.6684   2.8547   1.3255 1.998626 2.130832 
1 1 1   32   22    2 o   7.2606   1.1739   67.693   16.546   46.324   28.787   78.236   20.220   6.0289   2.0235   8.4924   1.1905 -2.463498 2.347763 
1 1 1   32   22    3 o   5.9681   1.2126   46.977   15.746   26.230   29.804   55.010   18.545   5.0054   1.9898   6.9307   1.3863 -1.925329 2.425100 
1 1 1   32   22    4 o   6.3678   1.2436   51.729   15.704   43.418   30.370   54.763   18.348   5.8238   2.0722   6.9119   1.3756 -1.088126 2.487199 
1 1 1   32   22    5 o   5.1954   1.2506   25.335   14.956   54.932   27.841   13.329   17.732   6.4915   1.9712   3.8993   1.5396 2.592255 2.501173 
1 1 1   32   22    6 o   11.217   0.8740  135.138   18.269  150.203   32.857  128.396   21.980   11.475   1.4317   10.959   1.0028 0.5155907 1.748008 
1 1 1   32   22    7 o   5.6757   1.2101   43.117   15.257   25.477   29.610   49.493   17.803   4.8612   1.9657   6.4902   1.4117 -1.628980 2.420108 
1 1 1   32   22    8 o   3.7452   1.1732   2.9097   17.228  -2.9127   27.998   6.4574   21.855   3.7542   1.7066   3.7362   1.6103 0.1801753E-01 2.346414 
1 1 1   32   22    9 o   2.5549   0.8817 -32.3852   14.023 -44.6863   18.201 -14.4179   21.997   2.0802   1.0409   3.0295   1.4235 -0.9493065 1.763456 
1 1 1   32   22   10 o   3.3254   1.0423   0.3601   13.870   4.9475   18.487  -5.5474   20.979   3.4430   1.4825   3.2078   1.4656 0.2351553 2.084633 
1 1 1   32   22   11 o   4.9307   1.3356   27.698   16.710   22.313   19.498   42.597   32.432   4.3807   1.6439   5.4808   2.1053 -1.100128 2.671103 
1 1 1   32   22   12 f   3.9887   1.2251   3.9907   16.534  -6.5399   19.457   31.350   31.362   3.0300   1.3944   4.9473   2.0148 -1.917288 2.450250 
1 1 1   32   23    0 o   5.0116   1.1306   30.016   12.911   33.826   17.269   25.187   19.441   5.3287   1.5361   4.6945   1.6592 0.6341496 2.261108 
1 1 1   32   23    1 o   6.9215   1.1285   58.236   15.562   42.554   21.996   73.950   22.019   5.8464   1.7469   7.9966   1.4292 -2.150214 2.257052 
1 1 1   32   23    2 o   5.7769   1.2539   41.872   15.066   39.496   29.347   42.722   17.556   5.5549   2.0290   5.9989   1.4738 -0.4440322 2.507768 
1 1 1   32   23    3 o   9.1559   1.1102  100.622   18.916   92.864   30.703  105.369   24.016   8.5591   1.8477   9.7527   1.2312 -1.193608 2.220362 
1 1 1   32   23    4 o   3.6528   1.1304   3.9854   15.287   2.8424   25.340   4.6393   19.167   3.8021   1.6836   3.5035   1.5090 0.2986572 2.260851 
1 1 1   32   23    5 o   4.4415   1.2057   10.598   14.563   46.138   27.893  -2.7203   17.075   5.8525   1.9917   3.0305   1.3592 2.822020 2.411339 
1 1 1   32   23    6 o   4.5513   1.3671   14.697   21.660   1.7395   28.163   33.459   33.888   3.8919   1.7456   5.2107   2.1044 -1.318806 2.734156 
1 1 1   32   23    7 f   4.7625   1.4042   23.808   22.018   24.503   28.483   22.777   34.707   4.7250   1.9217   4.7999   2.0481 -0.7494783E-01 2.808481 
1 1 1   32   23    8 o   4.3516   1.2855   13.603   15.351   8.3246   17.151   34.879   34.431   3.5129   1.4659   5.1904   2.1121 -1.677516 2.571009 
1 1 1   32   23    9 o   4.4258   1.3003   14.563   16.493   6.6093   18.890   40.067   33.828   3.5114   1.5049   5.3401   2.1208 -1.828666 2.600517 
1 1 1   32   23   10 o   5.2795   1.2221   17.219   16.204  -6.6532   18.972   81.607   31.157   2.9884   1.3758   7.5706   2.0202 -4.582229 2.444222 
1 1 1   32   24    0 o   5.2692   1.2069   36.627   14.989   42.720   17.456   19.524   29.247   5.9619   1.4726   4.5765   1.9124 1.385438 2.413732 
1 1 1   32   24    1 o   6.4625   1.2956   51.297   17.180   39.924   21.541   71.177   28.480   5.5960   1.7401   7.3289   1.9200 -1.732927 2.591222 
1 1 1   32   24    2 o   8.9056   1.4337  106.296   24.630  104.448   31.912  109.020   38.735   9.0407   1.8277   8.7705   2.2094 0.2702398 2.867386 
1 1 1   32   24    3 o   8.0039   1.5022   87.334   24.231   72.131   31.331  109.963   38.224   7.1821   2.0687   8.8256   2.1787 -1.643577 3.004314 
1 1 1   32   24    4 o   6.9962   1.4880   73.006   23.760   87.175   30.786   52.136   37.363   8.0716   1.9326   5.9207   2.2632 2.150879 2.976081 
1 1 1   32   24    5 o   6.0180   1.4810   53.605   22.283   59.321   27.912   43.559   37.002   6.5163   1.9725   5.5198   2.2095 0.9964838 2.961922 
1 1 1   32   24    6 o   4.3388   1.2872   12.203   21.561   36.256   27.353 -27.2687   35.039   5.1814   1.9466   3.4961   1.6848 1.685341 2.574398 
1 1 1   32   24    7 o   4.0495   1.2665   6.5287   21.205   21.175   27.419 -15.2686   33.450   4.4643   1.8575   3.6346   1.7222 0.8297246 2.532974 
1 1 1   32   25    0 o   3.2173   1.3741   4.5922   15.648   4.5922   15.648   0.0000   0.0000   3.2173   1.3741  ?   ?       ?      ? 
1 1 1   32   25    1 o   2.5567   1.2225 -17.7337   17.652 -17.7337   17.652   0.0000   0.0000   2.5567   1.2225  ?   ?       ?      ? 
1 1 1   32   25    2 o   5.8984   1.4942   52.243   22.563   56.159   29.048   46.285   35.827   6.2217   2.0307   5.5751   2.1925 0.6466012 2.988453 
1 1 1   32   25    3 o   5.0800   1.2609   34.878   16.856   18.927   28.013   43.931   21.105   4.3895   1.8551   5.7706   1.7081 -1.381135 2.521732 
1 1 1   33    0    0 o   20.321   1.1738  421.852   47.343   0.0000   0.0000  421.852   47.343   20.321   1.1738   20.321   1.1738 -0.000000 0.000000 
1 1 1   33    0    1 o   2.7131   1.7977  -5.4335   25.663   0.0000   0.0000  -5.4335   25.663   2.7131   1.7977   2.7131   1.7977 -0.000000 0.000000 
1 1 1   33    0    2 o   3.7725   2.1971   18.600   27.385   0.0000   0.0000   18.600   27.385   3.7725   2.1971   3.7725   2.1971 -0.000000 0.000000 
1 1 1   33    0    3 o   3.1843   2.0051   6.0604   26.928   0.0000   0.0000   6.0604   26.928   3.1843   2.0051   3.1843   2.0051 -0.000000 0.000000 
1 1 1   33    0    4 f   3.1163   1.9793   4.4383   26.875   0.0000   0.0000   4.4383   26.875   3.1163   1.9793   3.1163   1.9793 -0.000000 0.000000 
1 1 1   33    0    5 o   10.383   1.7490  119.227   33.224   0.0000   0.0000  119.227   33.224   10.383   1.7490   10.383   1.7490 -0.000000 0.000000 
1 1 1   33    0    6 o   13.268   0.9447  183.829   24.415  177.347   33.076  191.589   36.190   13.021   1.2999   13.515   1.3712 -0.000000 0.000000 
1 1 1   33    0    7 f   4.2498   1.6094   27.395   18.656   24.807   25.006   30.644   28.017   4.0511   2.1972   4.4484   2.3524 -0.000000 0.000000 
1 1 1   33    0    8 o   5.3750   1.6365   42.908   18.688   33.015   26.198   53.159   26.667   4.5966   2.3125   6.1534   2.3164 -0.000000 0.000000 
1 1 1   33    0    9 f   4.6249   1.4118   19.517   18.897 -16.2870   25.528   62.917   28.106   2.3910   1.6427   6.8588   2.2965 -0.000000 0.000000 
1 1 1   33    0   10 o   18.495   0.8467  352.515   30.963  354.333   42.645  350.488   45.028   18.563   1.1590   18.427   1.2345 -0.000000 0.000000 
1 1 1   33    0   11 o   12.048   1.0095  153.972   23.330  146.551   31.332  163.206   34.951   11.733   1.3861   12.363   1.4681 -0.000000 0.000000 
1 1 1   33    0   12 o   9.7357   1.2827  106.225   21.711   80.044   28.946  139.896   32.827   8.0981   2.0674   11.373   1.5191 -0.000000 0.000000 
1 1 1   33    0   13 o   4.9645   1.6823   38.529   19.531   31.171   26.950   46.669   28.346   4.4274   2.3164   5.5016   2.4402 -0.000000 0.000000 
1 1 1   33    0   14 o   4.8213   1.6113   34.324   18.501   21.298   24.602   51.277   28.066   3.7829   2.1322   5.8597   2.4164 -0.000000 0.000000 
1 1 1   33    0   15 o   3.0866   1.3687   6.0239   18.038   14.652   24.464  -4.2549   26.701   3.4086   2.0336   2.7646   1.8324 -0.000000 0.000000 
1 1 1   33    0   16 o   2.9940   1.3395   4.4097   17.680   13.018   24.163  -5.5087   25.937   3.3086   1.9972   2.6794   1.7856 -0.000000 0.000000 
1 1 1   33    0   17 f   2.6234   1.2146 -11.7184   16.120 -30.3301   20.927   15.438   25.278   1.7913   1.2807   3.4555   2.0643 -0.000000 0.000000 
1 1 1   33    0   18 o   4.9437   1.6387   39.270   18.781   47.229   25.945   30.508   27.222   5.5690   2.3267   4.3184   2.3082 -0.000000 0.000000 
1 1 1   33    0   19 o   2.6725   1.2306  -7.8066   16.761 -27.2920   22.806   15.085   24.718   1.9567   1.3877   3.3884   2.0327 -0.000000 0.000000 
1 1 1   33    0   20 o   5.4681   1.5682   46.984   18.832   62.700   25.643   28.586   27.745   6.8035   2.1446   4.1327   2.2887 -0.000000 0.000000 
1 1 1   33    0   21 o   5.9692   1.5891   54.224   18.915   66.974   25.980   39.843   27.592   7.1060   2.1021   4.8324   2.3837 -0.000000 0.000000 
1 1 1   33    0   22 o   5.9617   1.4024   49.551   18.882   17.405   25.720   87.130   27.809   3.4728   2.0784   8.4506   1.8833 -0.000000 0.000000 
1 1 1   33    0   23 o   6.3716   1.9481   61.198   23.214   50.752   27.008   90.739   45.419   5.5977   2.3772   7.1456   3.0871 -0.000000 0.000000 
1 1 1   33    0   24 o   3.2431   1.4549   3.1495   19.187  -9.9339   23.231   31.225   34.032   2.3208   1.5871   4.1654   2.4388 -0.000000 0.000000 
1 1 1   33    0   25 o   5.1795   1.7566   46.287   19.966   41.604   24.173   56.341   35.419   4.9406   2.2526   5.4184   2.6960 -0.000000 0.000000 
1 1 1   33    0   26 o   2.7632   1.3155  -4.5995   18.788 -12.1567   22.775   11.499   33.240   2.2125   1.5279   3.3139   2.1418 -0.000000 0.000000 
1 1 1   33    1    0 o   6.7835   1.2510   50.689   19.420   81.071   26.354   14.591   28.726   8.7039   1.5718   4.8630   1.9468 3.840915 2.502073 
1 1 1   33    1    1 o   5.9998   1.2057   34.385   18.897   70.041   25.695  -7.6144   27.887   8.0486   1.6516   3.9509   1.7570 4.097694 2.411369 
1 1 1   33    1    2 o   5.1619   1.2841   17.987   18.482  -6.0122   25.071   46.552   27.352   3.7842   1.6752   6.5395   1.9466 -2.755283 2.568177 
1 1 1   33    1    3 o   14.127   0.9336  206.253   26.275  185.491   37.065  227.228   37.254   13.389   1.3841   14.864   1.2531 -1.474975 1.867129 
1 1 1   33    1    4 o   6.9967   1.0741   44.446   20.545  113.631   28.852 -26.7213   29.262   10.477   1.3769   3.5167   1.6490 6.959975 2.148290 
1 1 1   33    1    5 o   8.8643   1.1392   91.796   17.523   65.448   31.441  103.668   21.105   7.6533   2.0233   10.075   1.0474 -2.422042 2.278306 
1 1 1   33    1    6 o   10.498   0.7350  112.698   15.418  107.609   21.803  117.788   21.807   10.255   1.0630   10.740   1.0152 -0.4847918 1.469917 
1 1 1   33    1    7 o   10.774   0.7222  119.498   15.441  134.201   21.618  104.185   22.061   11.473   0.9421   10.075   1.0948 1.397950 1.444393 
1 1 1   33    1    8 o   5.1804   1.1392   28.621   13.071   30.279   18.089   26.809   18.909   5.3016   1.5842   5.0592   1.6376 0.2424517 2.278420 
1 1 1   33    1    9 o   2.7142   0.8874 -15.4298   11.733 -27.3549   16.654  -3.6774   16.533   2.3352   1.1340   3.0932   1.3652 -0.7579696 1.774765 
1 1 1   33    1   10 o   12.830   0.6645  168.263   17.050  167.230   23.886  169.336   24.345   12.792   0.9336   12.868   0.9459 -0.7665157E-01 1.329069 
1 1 1   33    1   11 o   5.8912   1.0725   37.271   13.560   19.045   18.723   57.374   19.664   4.5004   1.6241   7.2820   1.4010 -2.781649 2.144944 
1 1 1   33    1   12 o   10.977   0.7325  126.225   15.783  145.987   21.676  103.924   23.026   11.945   0.9074   10.009   1.1502 1.935323 1.465038 
1 1 1   33    1   13 o   13.114   0.6696  176.774   17.543  166.855   24.751  186.788   24.868   12.735   0.9718   13.493   0.9215 -0.7582798 1.339236 
1 1 1   33    1   14 o   3.7046   1.0346   3.4050   12.776   21.289   17.992 -14.7828   18.144   4.5898   1.5981   2.8195   1.3143 1.770305 2.069127 
1 1 1   33    1   15 o   5.0561   1.1424   27.128   13.195   34.896   19.436   20.485   17.972   5.5872   1.6351   4.5251   1.5957 1.062140 2.284732 
1 1 1   33    1   16 o   8.5373   0.8360   76.543   14.268   76.218   20.481   76.849   19.887   8.5126   1.2030   8.5621   1.1614 -0.4950237E-01 1.672090 
1 1 1   33    1   17 o   3.7759   1.0672   9.5766   12.234   12.046   16.830   6.8092   17.816   3.8921   1.5107   3.6597   1.5077 0.2323995 2.134316 
1 1 1   33    1   18 o   4.6856   1.0756   20.925   13.105   2.2720   18.525   39.608   18.540   3.4769   1.4902   5.8943   1.5515 -2.417411 2.151281 
1 1 1   33    1   19 o   3.5697   1.0463   6.3194   12.270   8.8442   17.385   3.8133   17.321   3.7036   1.5032   3.4358   1.4557 0.2678394 2.092557 
1 1 1   33    1   20 o   3.1541   0.9812  -1.0262   11.986  -1.3112   17.013  -0.7454   16.889   3.1470   1.3872   3.1613   1.3881 -0.1430392E-01 1.962410 
1 1 1   33    1   21 o   3.2507   0.9913   0.9480   11.937  -5.5037   16.886   7.3921   16.876   2.9546   1.3361   3.5468   1.4649 -0.5921466 1.982697 
1 1 1   33    1   22 o   3.9166   1.0545   12.017   12.265  -0.1968   17.243   24.528   17.451   3.1926   1.4022   4.6407   1.5754 -1.448084 2.109051 
1 1 1   33    1   23 o   4.2928   1.1711   17.999   14.677   8.8491   21.284   26.294   20.265   3.8373   1.6191   4.7482   1.6923 -0.9108615 2.342136 
1 1 1   33    1   24 o   4.5819   1.1902   24.352   14.309   24.235   20.305   24.468   20.168   4.5757   1.6852   4.5882   1.6811 -0.1247263E-01 2.380319 
1 1 1   33    1   25 o   4.6103   1.1442   24.360   13.607   36.771   19.908   13.477   18.642   5.3592   1.6739   3.8615   1.5603 1.497715 2.288366 
1 1 1   33    1   26 o   5.8758   1.1852   45.221   14.648   42.256   20.904   48.082   20.531   5.6571   1.7059   6.0946   1.6457 -0.4374375 2.370322 
1 1 1   33    2    0 o   10.521   1.1843  122.129   22.966  170.798   32.497   73.567   32.462   12.894   1.2602   8.1473   2.0056 4.746545 2.368657 
1 1 1   33    2    1 o   14.944   0.9068  230.211   27.010  251.281   38.180  209.102   38.216   15.649   1.2199   14.238   1.3421 1.411657 1.813610 
1 1 1   33    2    2 o   11.101   1.1536  134.543   23.678  181.336   33.483   87.736   33.488   13.279   1.2608   8.9235   1.9324 4.355554 2.307292 
1 1 1   33    2    3 o   7.5934   1.3523   63.888   21.107   43.450   29.792   84.483   29.907   6.3758   2.0546   8.8111   1.7587 -2.435315 2.704563 
1 1 1   33    2    4 o   14.572   0.9655  224.318   27.079  293.564   38.426  156.007   38.166   16.930   1.1348   12.214   1.5624 4.716689 1.931072 
1 1 1   33    2    5 o   2.7639   0.9291 -22.8064   13.855 -51.4405   25.637 -10.9947   16.466   2.7208   1.3390   2.8069   1.2884 -0.8608961E-01 1.858183 
1 1 1   33    2    6 o   13.822   0.6345  194.283   17.538  191.554   24.858  196.989   24.747   13.723   0.9057   13.921   0.8888 -0.1976357 1.268958 
1 1 1   33    2    7 o   7.8612   0.9346   66.479   13.986   82.763   19.578   49.510   19.986   8.9794   1.0902   6.7431   1.5185 2.236332 1.869296 
1 1 1   33    2    8 o   4.5122   1.1112   18.521   12.729   9.5745   17.581   28.377   18.454   3.8616   1.5304   5.1628   1.6115 -1.301196 2.222378 
1 1 1   33    2    9 o   5.9270   1.0899   38.124   13.468   52.144   19.397   25.073   18.715   6.9310   1.4461   4.9230   1.6311 2.008047 2.179799 
1 1 1   33    2   10 o   10.251   0.7655  110.057   15.222  140.535   21.582   79.888   21.472   11.729   0.9200   8.7728   1.2238 2.956582 1.531039 
1 1 1   33    2   11 o   8.8562   0.8215   81.429   14.496   73.631   20.523   89.191   20.477   8.4166   1.2192   9.2958   1.1014 -0.8791885 1.643039 
1 1 1   33    2   12 o   8.4880   0.8933   77.437   14.375   96.655   20.290   58.070   20.368   9.6807   1.0479   7.2954   1.4471 2.385295 1.786682 
1 1 1   33    2   13 o   7.7496   0.9687   64.662   14.602   72.443   20.604   56.811   20.696   8.3170   1.2386   7.1822   1.4897 1.134859 1.937354 
1 1 1   33    2   14 o   3.2301   0.9920  -1.0025   11.960   2.1072   16.915  -4.1115   16.913   3.3723   1.4341   3.0880   1.3710 0.2842815 1.984002 
1 1 1   33    2   15 o   4.2630   1.1376   15.938   13.246   16.447   18.349   15.385   19.140   4.2750   1.5966   4.2509   1.6210 0.2410603E-01 2.275284 
1 1 1   33    2   16 o   10.126   0.7655  107.235   15.408  120.409   21.796   94.075   21.785   10.776   1.0113   9.4760   1.1495 1.300103 1.531042 
1 1 1   33    2   17 o   5.2109   1.0907   28.597   12.949   14.574   17.567   45.283   19.162   4.0902   1.5546   6.3317   1.5302 -2.241546 2.181370 
1 1 1   33    2   18 o   4.4043   1.1212   19.098   12.805   24.727   18.058   13.406   18.160   4.7740   1.6027   4.0346   1.5683 0.7393785 2.242361 
1 1 1   33    2   19 o   5.8577   1.0920   39.600   12.979   38.426   18.616   40.709   18.105   5.7637   1.5716   5.9518   1.5166 -0.1881294 2.184050 
1 1 1   33    2   20 o   4.8945   1.1268   27.225   12.851   21.043   18.163   33.420   18.184   4.4488   1.6004   5.3401   1.5867 -0.8913140 2.253625 
1 1 1   33    2   21 o   9.5427   0.7785   97.475   14.856   97.756   21.214   97.205   20.811   9.5506   1.1106   9.5347   1.0913 0.1596546E-01 1.557041 
1 1 1   33    2   22 o   3.0426   0.9562  -3.2256   11.849   3.1090   16.719  -9.6187   16.796   3.3012   1.4153   2.7840   1.2862 0.5172427 1.912496 
1 1 1   33    2   23 f   11.254   0.8138  137.539   18.258  152.152   27.066  125.338   24.732   11.802   1.1467   10.705   1.1551 1.097015 1.627630 
1 1 1   33    2   24 o   2.7696   0.9234 -17.1266   13.600 -29.2003   19.546  -5.7939   18.936   2.4775   1.2087   3.0617   1.3964 -0.5842478 1.846839 
1 1 1   33    2   25 o   10.725   0.7945  127.402   17.035  123.485   24.007  131.375   24.177   10.545   1.1383   10.905   1.1086 -0.3596859 1.588911 
1 1 1   33    3    0 o   9.0417   1.2342   88.901   21.655  112.014   30.541   65.532   30.709   10.390   1.4697   7.6934   1.9832 2.696603 2.468433 
1 1 1   33    3    1 o   11.046   1.1112  130.885   23.300  161.154   32.731   99.786   33.177   12.506   1.3086   9.5865   1.7964 2.919895 2.222472 
1 1 1   33    3    2 o   13.537   0.9600  190.326   25.737  220.570   36.474  160.333   36.323   14.648   1.2450   12.425   1.4617 2.223103 1.920035 
1 1 1   33    3    3 o   8.7558   1.2669   83.290   21.795   99.496   30.735   66.898   30.911   9.7538   1.5755   7.7578   1.9843 1.996044 2.533726 
1 1 1   33    3    4 f   11.036   0.9184  127.629   18.535  120.682   33.313  130.743   22.306   10.742   1.5506   11.330   0.9844 -0.5882540 1.836721 
1 1 1   33    3    5 o   18.813   0.7209  359.280   25.295  366.810   44.871  355.773   30.625   18.888   1.1878   18.737   0.8172 0.1505241 1.441792 
1 1 1   33    3    6 o   10.611   0.7383  115.790   15.516  134.789   22.037   97.111   21.850   11.498   0.9583   9.7243   1.1235 1.773334 1.476653 
1 1 1   33    3    7 o   3.0767   0.9723  -6.5203   12.317  -2.1171   17.413 -10.9304   17.426   3.2521   1.4192   2.9013   1.3294 0.3507617 1.944540 
1 1 1   33    3    8 o   6.1800   1.0096   40.305   13.445   66.286   19.494   16.733   18.568   8.0020   1.2181   4.3580   1.6103 3.643964 2.019125 
1 1 1   33    3    9 o   10.027   0.7836  104.422   15.464  126.063   21.977   83.200   21.764   11.094   0.9905   8.9597   1.2145 2.134516 1.567208 
1 1 1   33    3   10 o   7.0900   1.0126   54.725   13.851   50.653   19.931   58.528   19.262   6.8028   1.5048   7.3771   1.3555 -0.5743647 2.025272 
1 1 1   33    3   11 o   4.4593   1.0787   17.453   12.821   32.154   17.744   1.3938   18.545   5.4207   1.5555   3.4978   1.4949 1.922896 2.157369 
1 1 1   33    3   12 o   5.7943   1.1270   37.336   13.516   33.671   19.489   40.732   18.760   5.5268   1.6427   6.0618   1.5434 -0.5350299 2.254012 
1 1 1   33    3   13 o   8.9914   0.8323   84.621   14.788  100.735   21.178   69.287   20.659   9.8611   1.0738   8.1217   1.2718 1.739372 1.664532 
1 1 1   33    3   14 o   16.616   0.6145  283.980   20.301  317.783   28.641  249.851   28.779   17.639   0.8118   15.593   0.9228 2.046069 1.229092 
1 1 1   33    3   15 o   4.9405   1.1426   26.122   13.008   23.576   17.911   28.965   18.925   4.7361   1.5961   5.1449   1.6354 -0.4087157 2.285194 
1 1 1   33    3   16 o   3.9103   1.0841   11.461   12.341   10.182   16.940   12.909   18.016   3.7952   1.5028   4.0253   1.5628 -0.2300742 2.168163 
1 1 1   33    3   17 o   4.0191   1.0883   12.182   12.771   2.3784   18.206   21.680   17.920   3.4661   1.4812   4.5722   1.5947 -1.106108 2.176529 
1 1 1   33    3   18 o   10.770   0.7111  120.991   15.259  107.868   21.263  134.924   21.910   10.149   1.0476   11.391   0.9618 -1.242149 1.422124 
1 1 1   33    3   19 o   7.7325   0.9549   67.323   14.075   83.554   19.631   50.149   20.192   8.8782   1.1056   6.5868   1.5573 2.291378 1.909846 
1 1 1   33    3   20 o   12.638   0.6708  167.677   16.906  151.665   23.573  184.635   24.260   11.995   0.9826   13.281   0.9133 -1.286165 1.341528 
1 1 1   33    3   21 o   5.1244   0.9960   27.891   12.688   2.5987   17.864   53.640   18.025   3.3775   1.4558   6.8712   1.3598 -3.493779 1.992020 
1 1 1   33    3   22 o   4.6843   1.0283   22.766   12.493   42.768   17.489   1.9225   17.853   6.0391   1.4633   3.3296   1.4452 2.709539 2.056656 
1 1 1   33    3   23 o   8.6341   1.0444   91.194   16.672   57.954   24.512  119.812   22.744   6.7528   1.7871   10.515   1.0814 -3.762609 2.088817 
1 1 1   33    3   24 o   6.2085   1.1764   48.030   15.035   58.446   22.098   39.053   20.516   6.8622   1.6337   5.5549   1.6933 1.307238 2.352894 
1 1 1   33    3   25 o   6.0834   1.1650   47.311   14.525   44.648   20.138   50.198   20.970   5.9031   1.6446   6.2637   1.6507 -0.3605213 2.330093 
1 1 1   33    4    0 o   7.1942   1.3436   56.273   20.391   35.493   28.321   78.641   29.384   5.8983   2.0070   8.4901   1.7870 -2.591793 2.687260 
1 1 1   33    4    1 o   16.050   0.8785  264.790   28.152  245.653   39.517  284.511   40.115   15.448   1.2791   16.651   1.2046 -1.203908 1.756966 
1 1 1   33    4    2 o   30.225   0.8382  937.163   50.664  947.127   71.419  927.068   71.883   30.393   1.1749   30.056   1.1958 0.3368740 1.676407 
1 1 1   33    4    3 o   11.474   1.1335  143.618   24.049  191.238   33.911   95.434   34.111   13.632   1.2438   9.3155   1.8953 4.316161 2.267037 
1 1 1   33    4    4 o   6.1804   1.2752   39.782   15.818   47.039   28.445   36.533   19.033   6.5547   1.9929   5.8061   1.5916 0.7486854 2.550428 
1 1 1   33    4    5 o   6.2054   1.1693   31.107   15.813   78.020   27.999   9.1337   19.162   8.4470   1.7159   3.9638   1.5889 4.483195 2.338547 
1 1 1   33    4    6 o   7.1880   0.9765   55.201   13.682   62.455   19.041   47.456   19.674   7.7754   1.2244   6.6005   1.5215 1.174956 1.953003 
1 1 1   33    4    7 o   8.2129   0.9299   72.591   14.438   52.338   20.485   92.587   20.354   6.9292   1.5199   9.4965   1.0716 -2.567243 1.859739 
1 1 1   33    4    8 o   6.8204   1.0058   49.748   13.554   63.962   19.597   36.716   18.765   7.8514   1.2480   5.7894   1.5776 2.061962 2.011560 
1 1 1   33    4    9 o   6.4147   1.0822   45.468   13.875   34.320   19.727   56.383   19.520   5.6046   1.6494   7.2248   1.4015 -1.620110 2.164395 
1 1 1   33    4   10 o   12.186   0.6828  152.470   16.593  141.672   23.699  162.854   23.240   11.748   1.0086   12.623   0.9205 -0.8748865 1.365532 
1 1 1   33    4   11 o   11.368   0.7316  133.946   16.412  159.289   23.312  109.040   23.110   12.472   0.9346   10.264   1.1257 2.207245 1.463128 
1 1 1   33    4   12 o   16.431   0.6116  276.126   20.073  258.868   28.254  293.715   28.523   15.903   0.8883   16.959   0.8409 -1.056935 1.223228 
1 1 1   33    4   13 o   15.043   0.6186  231.951   18.557  210.483   26.071  253.996   26.419   14.322   0.9102   15.763   0.8380 -1.441535 1.237192 
1 1 1   33    4   14 o   9.7550   0.8069  100.725   15.362  124.163   21.623   76.840   21.828   10.970   0.9856   8.5403   1.2779 2.429326 1.613842 
1 1 1   33    4   15 o   9.3149   0.8063   90.700   15.020   91.140   21.126   90.249   21.360   9.3412   1.1308   9.2887   1.1498 0.5248260E-01 1.612650 
1 1 1   33    4   16 o   12.116   0.6853  151.924   16.604  151.261   23.309  152.608   23.660   12.091   0.9639   12.141   0.9744 -0.4926777E-01 1.370577 
1 1 1   33    4   17 o   3.5105   1.0299   3.3029   12.349  -6.3820   17.295   13.376   17.638   3.0080   1.3569   4.0130   1.5496 -1.004909 2.059735 
1 1 1   33    4   18 f   6.5739   1.0075   48.522   13.365   29.658   18.661   68.385   19.149   5.1275   1.6234   8.0203   1.1938 -2.892830 2.015073 
1 1 1   33    4   19 o   3.9813   0.9796   7.1491   12.243 -19.2693   17.278   33.788   17.350   2.5571   1.2190   5.4056   1.5338 -2.848478 1.959206 
1 1 1   33    4   20 o   3.0313   0.9539  -3.5258   11.788   1.8881   16.545  -9.1070   16.799   3.2469   1.4002   2.8157   1.2957 0.4312348 1.907723 
1 1 1   33    4   21 o   4.1544   1.0986   17.222   12.321   19.208   17.319   15.188   17.532   4.2798   1.5594   4.0289   1.5478 0.2509642 2.197131 
1 1 1   33    4   22 o   4.1830   1.1320   16.927   13.148   13.737   17.441   21.128   20.011   3.9122   1.5324   4.4538   1.6666 -0.5416224 2.264042 
1 1 1   33    4   23 o   4.7244   1.0672   19.045   14.201   50.943   20.839  -8.6132   19.405   6.4340   1.6204   3.0147   1.3892 3.419266 2.134373 
1 1 1   33    4   24 o   5.9269   1.1452   45.004   14.755   28.538   21.763   59.012   20.073   4.8381   1.7503   7.0157   1.4773 -2.177628 2.290361 
1 1 1   33    4   25 o   4.2045   1.1594   19.182   14.108   16.227   19.781   22.241   20.126   4.0313   1.6149   4.3776   1.6640 -0.3463016 2.318760 
1 1 1   33    5    0 o   12.834   0.9443  171.539   24.004  188.251   32.951  152.641   35.038   13.541   1.2167   12.128   1.4445 1.412280 1.888662 
1 1 1   33    5    1 o   11.140   1.0421  131.614   22.701  152.657   30.976  107.199   33.365   12.176   1.2720   10.104   1.6511 2.071982 2.084244 
1 1 1   33    5    2 o   7.7027   1.3627   65.827   20.985   60.060   29.688   71.586   29.666   7.3540   1.9762   8.0514   1.8769 -0.6974182 2.725437 
1 1 1   33    5    3 o   6.0107   1.2501   33.057   15.463   59.349   28.093   21.629   18.521   7.3160   1.9022   4.7055   1.6224 2.610530 2.500114 
1 1 1   33    5    4 o   7.6651   1.1651   62.875   16.454   63.635   29.737   62.540   19.753   7.5489   1.9543   7.7813   1.2692 -0.2324491 2.330297 
1 1 1   33    5    5 o   13.381   0.8063  182.552   20.091  188.345   35.811  179.891   24.271   13.469   1.3294   13.293   0.9129 0.1757021 1.612688 
1 1 1   33    5    6 f   4.4314   1.0161   13.459   12.727   38.119   18.030 -11.0307   17.968   5.9107   1.5175   2.9521   1.3516 2.958567 2.032149 
1 1 1   33    5    7 o   13.149   0.6569  176.916   17.200  195.467   24.324  158.361   24.326   13.855   0.8778   12.444   0.9774 1.410961 1.313747 
1 1 1   33    5    8 o   15.282   0.6176  237.926   18.873  242.644   26.725  233.231   26.657   15.435   0.8657   15.128   0.8810 0.3072748 1.235196 
1 1 1   33    5    9 o   12.429   0.6769  158.130   16.813  165.609   23.834  150.723   23.720   12.727   0.9363   12.130   0.9777 0.5974693 1.353769 
1 1 1   33    5   10 o   9.0710   0.8268   85.364   14.979   80.512   21.231   90.172   21.136   8.8040   1.2057   9.3379   1.1317 -0.5339460 1.653663 
1 1 1   33    5   11 o   12.244   0.6788  153.795   16.619  158.407   23.795  149.403   23.222   12.424   0.9576   12.064   0.9624 0.3598423 1.357691 
1 1 1   33    5   12 o   5.4076   1.1233   32.266   12.955   31.201   18.281   33.340   18.363   5.3262   1.5928   5.4891   1.5845 -0.1629252 2.246674 
1 1 1   33    5   13 o   4.5533   0.9770   13.601   13.022   44.798   18.238 -18.8452   18.599   6.3643   1.4634   2.7422   1.2948 3.622022 1.953964 
1 1 1   33    5   14 o   10.395   0.8037  116.038   15.696   71.623   21.989  162.178   22.412   8.2207   1.3374   12.569   0.8916 -4.348261 1.607338 
1 1 1   33    5   15 o   7.2040   0.9967   57.019   14.005   67.241   19.635   46.433   19.982   7.9878   1.2290   6.4203   1.5694 1.567508 1.993369 
1 1 1   33    5   16 o   9.7651   0.7785   99.965   15.160  107.883   21.381   91.958   21.500   10.174   1.0507   9.3562   1.1490 0.8179169 1.556986 
1 1 1   33    5   17 o   3.4154   1.0190   3.0121   12.105   8.5213   16.913  -2.7733   17.332   3.6764   1.4860   3.1544   1.3947 0.5220447 2.038008 
1 1 1   33    5   18 o   4.9781   1.0849   27.078   12.504   39.161   17.837   15.403   17.535   5.8497   1.5132   4.1064   1.5550 1.743217 2.169740 
1 1 1   33    5   19 o   3.1080   0.9678  -2.4169   11.912   4.1546   16.580  -9.4265   17.124   3.3725   1.4263   2.8435   1.3084 0.5289307 1.935529 
1 1 1   33    5   20 o   4.0792   1.0743   15.345   12.207   24.031   17.166   6.4589   17.363   4.6247   1.5626   3.5336   1.4748 1.091027 2.148648 
1 1 1   33    5   21 o   6.3977   0.9913   47.675   13.153   23.837   18.467   72.219   18.739   4.6151   1.6184   8.1803   1.1454 -3.565140 1.982673 
1 1 1   33    5   22 o   4.2770   1.0539   17.696   12.874   33.817   17.126  -3.2506   19.521   5.3210   1.5285   3.2329   1.4515 2.088051 2.107890 
1 1 1   33    5   23 o   4.8171   1.2099   27.664   14.921   20.500   21.595   34.210   20.641   4.3996   1.7102   5.2346   1.7120 -0.8349981 2.419846 
1 1 1   33    5   24 o   3.8660   1.0959   8.0889   14.017   27.633   20.727  -8.3825   19.028   4.7627   1.7100   2.9693   1.3709 1.793405 2.191707 
1 1 1   33    5   25 o   4.5447   1.1434   23.771   14.062   9.5541   19.944   37.826   19.829   3.6969   1.5640   5.3924   1.6684 -1.695525 2.286816 
1 1 1   33    6    0 o   8.9459   1.2594   87.185   21.971   97.156   29.988   75.630   32.282   9.6428   1.5550   8.2491   1.9815 1.393712 2.518779 
1 1 1   33    6    1 o   6.0496   1.4020   38.370   19.671   32.638   27.503   44.372   28.145   5.7006   1.9764   6.3986   1.9890 -0.6980104 2.803929 
1 1 1   33    6    2 o   15.258   0.9187  243.731   27.444  297.665   38.677  189.034   38.949   17.040   1.1349   13.477   1.4450 3.563158 1.837423 
1 1 1   33    6    3 o   5.1790   1.2705   24.880   15.139   32.981   27.227   21.255   18.215   5.6967   1.9669   4.6614   1.6088 1.035244 2.541068 
1 1 1   33    6    4 o   8.7318   1.0121   70.937   16.246  113.456   30.070   53.409   19.307   10.420   1.4428   7.0432   1.4196 3.377235 2.024140 
1 1 1   33    6    5 o   3.8121   1.1520   1.5682   14.532   6.1305   26.029  -0.4979   17.516   4.2887   1.7990   3.3355   1.4396 0.9532375 2.304087 
1 1 1   33    6    6 o   3.6261   0.8632 -12.0843   11.757   32.154   16.242 -60.7845   17.041   5.4402   1.4616   1.8120   0.9189 3.628276 1.726425 
1 1 1   33    6    7 o   18.335   0.5820  341.727   21.342  344.006   30.215  339.457   30.150   18.397   0.8212   18.273   0.8250 0.1233883 1.164032 
1 1 1   33    6    8 o   11.769   0.6968  141.973   16.381  150.564   23.248  133.502   23.085   12.131   0.9582   11.408   1.0118 0.7228251 1.393552 
1 1 1   33    6    9 o   8.2074   0.9485   75.964   14.239   43.279   20.602  105.855   19.702   6.2502   1.6308   10.165   0.9691 -3.914406 1.897071 
1 1 1   33    6   10 o   5.0700   1.1427   27.254   13.217   21.541   18.680   32.982   18.704   4.6572   1.6280   5.4829   1.6039 -0.8257270 2.285359 
1 1 1   33    6   11 o   4.3842   1.1262   18.015   12.748   17.215   17.574   18.904   18.521   4.3065   1.5706   4.4618   1.6145 -0.1553617 2.252421 
1 1 1   33    6   12 o   5.7692   1.1316   37.142   13.545   39.899   19.078   34.341   19.233   5.9785   1.5740   5.5598   1.6264 0.4186883 2.263299 
1 1 1   33    6   13 o   7.8451   0.9417   66.430   14.296   75.818   20.056   56.734   20.382   8.5172   1.1774   7.1731   1.4701 1.344122 1.883473 
1 1 1   33    6   14 o   10.637   0.7324  118.078   15.420   99.626   21.872  136.314   21.743   9.7732   1.1190   11.500   0.9453 -1.726888 1.464858 
1 1 1   33    6   15 o   11.901   0.6923  146.620   16.444  134.933   23.046  158.740   23.470   11.404   1.0104   12.397   0.9466 -0.9926462 1.384537 
1 1 1   33    6   16 o   7.1981   0.9922   58.283   13.836   77.343   19.411   38.597   19.728   8.5800   1.1312   5.8161   1.6304 2.763906 1.984354 
1 1 1   33    6   17 o   6.6740   1.0106   49.935   13.517   31.480   18.900   69.261   19.341   5.2707   1.6285   8.0773   1.1972 -2.806617 2.021204 
1 1 1   33    6   18 o   3.4219   0.9998   1.5851   12.012 -12.0111   16.773   15.900   17.211   2.7332   1.2706   4.1106   1.5441 -1.377385 1.999699 
1 1 1   33    6   19 o   3.7439   1.0217   8.0114   12.076   23.370   16.979  -7.7076   17.177   4.5831   1.5540   2.9047   1.3267 1.678427 2.043323 
1 1 1   33    6   20 o   4.5058   1.0427   20.156   12.367   37.712   17.380   2.1506   17.602   5.6732   1.5065   3.3385   1.4420 2.334719 2.085359 
1 1 1   33    6   21 o   3.7456   1.0626   10.878   12.176   13.273   16.801   8.2284   17.672   3.8638   1.5067   3.6273   1.4987 0.2365303 2.125119 
1 1 1   33    6   22 o   7.6483   1.0048   68.165   14.827   73.263   19.880   61.774   22.258   8.1474   1.2200   7.1492   1.5970 0.9981451 2.009674 
1 1 1   33    6   23 o   3.7113   1.1039   8.6465   13.866   10.546   20.593   7.0710   18.756   3.8446   1.6055   3.5780   1.5154 0.2665076 2.207710 
1 1 1   33    6   24 o   3.6108   1.0785   6.4724   13.969  -5.3276   20.658   16.414   18.962   3.1828   1.4543   4.0388   1.5929 -0.8559945 2.156918 
1 1 1   33    6   25 o   4.9474   1.1167   29.585   14.265   8.4409   20.551   49.243   19.816   3.6714   1.5715   6.2233   1.5871 -2.551866 2.233488 
1 1 1   33    7    0 o   5.4645   1.3297   26.879   18.813   8.4390   26.258   46.327   26.966   4.4246   1.8274   6.5044   1.9321 -2.079771 2.659382 
1 1 1   33    7    1 o   11.577   1.0804  143.109   23.568  102.112   32.760  187.093   33.933   9.6874   1.7555   13.467   1.2598 -3.779520 2.160775 
1 1 1   33    7    2 o   5.2050   1.2611   25.997   15.013   31.920   26.553   23.214   18.201   5.6133   1.9422   4.7967   1.6090 0.8165469 2.522105 
1 1 1   33    7    3 o   5.8334   1.2238   38.274   15.048   26.951   27.717   43.007   17.920   5.3690   1.9702   6.2977   1.4524 -0.9286699 2.447641 
1 1 1   33    7    4 f   19.419   0.7228  389.428   26.052  376.519   45.957  395.541   31.624   19.093   1.2035   19.745   0.8008 -0.6521091 1.445577 
1 1 1   33    7    5 o   4.3509   1.2144   9.3372   14.794   25.090   26.643   2.3160   17.787   5.2118   1.9284   3.4900   1.4768 1.721842 2.428880 
1 1 1   33    7    6 o   12.700   0.6598  165.070   16.696  181.379   23.631  148.815   23.593   13.341   0.8856   12.060   0.9782 1.281570 1.319536 
1 1 1   33    7    7 o   14.165   0.6282  204.637   17.792  210.214   25.183  199.080   25.140   14.361   0.8768   13.968   0.8999 0.3925276 1.256433 
1 1 1   33    7    8 o   4.8798   0.9941   20.064   12.915   48.431   18.374  -7.6366   18.157   6.6737   1.4202   3.0859   1.3914 3.587801 1.988186 
1 1 1   33    7    9 o   4.4838   1.1322   19.163   12.868   21.731   18.256   16.627   18.139   4.6574   1.6105   4.3103   1.5919 0.3470931 2.264420 
1 1 1   33    7   10 o   4.2849   1.0599   13.431   12.808   32.034   18.169  -4.9470   18.058   5.3989   1.5812   3.1709   1.4117 2.227931 2.119717 
1 1 1   33    7   11 o   5.2740   1.0792   29.093   13.024   46.449   18.808   13.105   18.052   6.4820   1.4830   4.0660   1.5683 2.415947 2.158446 
1 1 1   33    7   12 o   11.144   0.7036  128.098   15.679  130.959   22.418  125.358   21.938   11.266   0.9949   11.023   0.9951 0.2435951 1.407193 
1 1 1   33    7   13 o   11.885   0.6992  146.531   16.535  159.577   23.065  132.740   23.715   12.455   0.9260   11.315   1.0479 1.139763 1.398427 
1 1 1   33    7   14 o   6.3714   0.9405   44.313   13.600   5.5419   18.975   85.268   19.502   3.6940   1.5418   9.0489   1.0776 -5.354835 1.881025 
1 1 1   33    7   15 o   5.9111   1.1009   39.580   13.254   44.006   18.602   35.016   18.889   6.2557   1.5051   5.5665   1.6071 0.6891885 2.201837 
1 1 1   33    7   16 o   10.383   0.7441  112.692   15.442  111.768   21.408  113.694   22.295   10.347   1.0346   10.420   1.0698 -0.7356834E-01 1.488205 
1 1 1   33    7   17 o   5.0570   1.1441   28.788   13.070   29.016   17.973   28.531   19.042   5.0705   1.5916   5.0435   1.6440 0.2694750E-01 2.288228 
1 1 1   33    7   18 o   4.1583   1.1036   16.434   12.592   20.893   17.302   11.413   18.359   4.4314   1.5654   3.8852   1.5560 0.5462365 2.207170 
1 1 1   33    7   19 o   2.9660   0.9255  -8.1487   11.795 -26.1685   16.971   8.6908   16.406   2.3414   1.1387   3.5905   1.4592 -1.249149 1.850928 
1 1 1   33    7   20 o   2.5977   0.8613 -13.5689   11.340 -18.2775   15.896  -8.6892   16.183   2.4300   1.1614   2.7654   1.2722 -0.3353901 1.722646 
1 1 1   33    7   21 o   2.9001   0.9322  -6.2075   11.842  -3.5331   16.706  -8.9085   16.789   2.9981   1.3446   2.8022   1.2916 0.1959186 1.864462 
1 1 1   33    7   22 o   6.4173   1.0860   49.217   13.726   43.422   18.438   56.422   20.556   5.9889   1.5329   6.8458   1.5388 -0.8569226 2.172025 
1 1 1   33    7   23 o   4.9068   1.1984   29.684   14.351   26.845   21.137   32.112   19.547   4.7341   1.7230   5.0795   1.6662 -0.3454084 2.396867 
1 1 1   33    7   24 o   3.2807   1.0215  -1.5918   13.410   12.027   19.883 -12.9560   18.163   3.8251   1.5858   2.7362   1.2881 1.088934 2.043031 
1 1 1   33    8    0 o   6.0300   1.2474   36.758   15.339   50.606   26.723   29.954   18.732   6.7584   1.8986   5.3015   1.6184 1.456886 2.494752 
1 1 1   33    8    1 o   13.902   0.7843  201.500   20.176  189.707   35.516  207.119   24.515   13.525   1.3130   14.279   0.8584 -0.7537298 1.568673 
1 1 1   33    8    2 o   5.4563   1.2420   31.981   15.090   24.885   26.849   35.258   18.243   5.2215   1.9350   5.6911   1.5575 -0.4696145 2.483969 
1 1 1   33    8    3 o   5.0336   1.2352   25.748   15.142   14.865   26.980   30.753   18.295   4.7258   1.8885   5.3414   1.5925 -0.6155229 2.470356 
1 1 1   33    8    4 o   5.8522   1.2254   30.120   15.342   61.511   27.389   15.766   18.521   7.4096   1.8530   4.2948   1.6041 3.114748 2.450847 
1 1 1   33    8    5 o   6.6522   1.2316   45.331   15.786   63.051   28.073   37.137   19.090   7.4861   1.8781   5.8184   1.5936 1.667628 2.463114 
1 1 1   33    8    6 o   5.7771   0.9190   37.946   15.565 -42.6990   27.782   74.838   18.791   3.0325   1.4707   8.5217   1.1025 -5.489244 1.838089 
1 1 1   33    8    7 o   8.3374   0.9022   74.433   14.270   55.380   20.130   93.680   20.232   7.1336   1.4601   9.5413   1.0603 -2.407682 1.804457 
1 1 1   33    8    8 o   5.4315   1.1432   32.162   13.340   30.378   18.478   34.103   19.277   5.2897   1.6058   5.5733   1.6277 -0.2835755 2.286454 
1 1 1   33    8    9 o   11.686   0.6906  140.338   16.140  138.391   22.861  142.272   22.788   11.603   0.9852   11.770   0.9681 -0.1670580 1.381190 
1 1 1   33    8   10 o   11.029   0.7126  126.649   15.530  107.147   22.302  145.009   21.639   10.165   1.0970   11.892   0.9098 -1.726622 1.425184 
1 1 1   33    8   11 o   8.7832   0.8326   80.815   14.533   91.039   20.581   70.648   20.523   9.3630   1.0991   8.2034   1.2509 1.159671 1.665160 
1 1 1   33    8   12 o   3.6440   1.0110   2.5587   12.377   21.683   17.437 -16.8661   17.573   4.5927   1.5747   2.6953   1.2683 1.897366 2.021942 
1 1 1   33    8   13 o   3.8563   1.0451   9.8628   12.058   20.803   16.727  -1.9737   17.399   4.4961   1.5423   3.2165   1.4107 1.279546 2.090165 
1 1 1   33    8   14 o   5.9205   1.0959   39.511   13.205   33.973   18.591   45.148   18.758   5.4960   1.5966   6.3450   1.5016 -0.8490229 2.191754 
1 1 1   33    8   15 o   3.5549   1.0337   5.9310   11.992   0.4380   17.303   11.009   16.636   3.2994   1.4274   3.8105   1.4955 -0.5110950 2.067338 
1 1 1   33    8   16 o   5.3438   1.0165   29.918   12.785   54.822   18.549   7.3817   17.646   7.0286   1.3688   3.6590   1.5031 3.369554 2.032966 
1 1 1   33    8   17 o   3.8493   1.0701   11.764   12.106   9.3703   17.595   13.915   16.682   3.7411   1.5144   3.9574   1.5123 -0.2162774 2.140243 
1 1 1   33    8   18 o   4.0715   1.0879   15.781   12.130   14.222   16.921   17.428   17.398   3.9582   1.5206   4.1848   1.5563 -0.2265968 2.175852 
1 1 1   33    8   19 o   7.3017   0.9512   60.836   13.287   83.117   18.993   39.476   18.596   8.8257   1.0760   5.7777   1.5688 3.047972 1.902364 
1 1 1   33    8   20 o   3.9065   1.0648   12.947   12.184   21.059   17.091   4.5660   17.373   4.3893   1.5553   3.4236   1.4546 0.9656858 2.129515 
1 1 1   33    8   21 o   2.4417   0.8211 -16.8529   11.025 -23.0465   15.496 -10.5047   15.688   2.2495   1.0927   2.6338   1.2259 -0.3843122 1.642179 
1 1 1   33    8   22 o   4.4157   1.0827   21.842   12.755   32.994   16.870   6.9599   19.488   5.2114   1.5229   3.6200   1.5394 1.591381 2.165398 
1 1 1   33    8   23 o   4.7934   1.1904   28.036   14.274   33.340   20.247   22.796   20.126   5.1326   1.6963   4.4541   1.6704 0.6784949 2.380742 
1 1 1   33    8   24 o   6.7229   1.0910   58.440   15.211   35.869   22.361   77.880   20.753   5.1947   1.7831   8.2511   1.2576 -3.056408 2.181994 
1 1 1   33    9    0 o   12.286   1.0053  184.758   19.802  102.256   34.103  226.727   24.323   9.6246   1.8387   14.947   0.8136 -5.322560 2.010658 
1 1 1   33    9    1 o   3.9310   1.1558   5.9021   14.149   7.4811   25.047   5.1619   17.148   4.2787   1.7774   3.5833   1.4780 0.6954877 2.311605 
1 1 1   33    9    2 o   9.7410   1.0045  103.115   17.388   93.615   30.691  107.606   21.102   9.2356   1.7250   10.246   1.0297 -1.010746 2.008960 
1 1 1   33    9    3 o   5.9514   1.2515   34.442   15.545   55.683   27.146   24.077   18.962   7.0399   1.8888   4.8629   1.6423 2.176959 2.502923 
1 1 1   33    9    4 o   18.367   0.7143  344.699   24.362  348.966   43.460  342.744   29.418   18.366   1.1832   18.369   0.8008 -0.2431870E-02 1.428672 
1 1 1   33    9    5 o   9.1536   0.9754   82.571   16.882  104.453   30.354   72.772   20.314   9.9310   1.5283   8.3762   1.2126 1.554717 1.950885 
1 1 1   33    9    6 o   9.9522   0.9976  107.225   17.611  100.109   31.440  110.478   21.260   9.5342   1.7117   10.370   1.0250 -0.8359976 1.995150 
1 1 1   33    9    7 o   10.255   0.7548  109.463   15.215  132.483   21.562   86.630   21.474   11.373   0.9480   9.1382   1.1749 2.234333 1.509691 
1 1 1   33    9    8 o   7.7168   0.9508   63.629   14.221   52.678   19.786   75.333   20.455   6.9296   1.4730   8.5041   1.2026 -1.574536 1.901623 
1 1 1   33    9    9 o   4.7356   1.1210   22.977   12.670   29.052   18.129   17.177   17.714   5.1640   1.5948   4.3072   1.5759 0.8567634 2.242076 
1 1 1   33    9   10 o   2.8602   0.9248 -11.9244   12.098 -21.0265   16.820  -2.1686   17.413   2.5007   1.1951   3.2196   1.4117 -0.7189214 1.849634 
1 1 1   33    9   11 o   7.6182   0.9316   62.106   13.862   62.018   18.981   62.207   20.293   7.6857   1.2348   7.5506   1.3952 0.1351404 1.863164 
1 1 1   33    9   12 o   8.7131   0.8252   79.712   14.305   88.500   20.206   70.881   20.255   9.2191   1.0959   8.2071   1.2340 1.012020 1.650351 
1 1 1   33    9   13 o   7.6212   0.9198   62.458   13.701   58.270   19.299   66.714   19.455   7.2884   1.3743   7.9541   1.2229 -0.6656752 1.839665 
1 1 1   33    9   14 o   3.8005   1.0685   9.8557   12.261   13.799   17.208   5.7904   17.474   4.0217   1.5362   3.5794   1.4855 0.4422982 2.136981 
1 1 1   33    9   15 o   3.6771   1.0345   8.1606   11.824  -0.3105   16.956   16.180   16.498   3.2275   1.4046   4.1266   1.5191 -0.8990552 2.069007 
1 1 1   33    9   16 o   4.4902   1.0240   18.430   12.135   37.934   17.332  -0.3281   16.997   5.7638   1.4919   3.2166   1.4030 2.547147 2.047966 
1 1 1   33    9   17 o   5.0960   1.0391   28.559   12.422   46.661   17.668   10.860   17.470   6.3951   1.4185   3.7969   1.5188 2.598252 2.078176 
1 1 1   33    9   18 o   3.3612   1.0106   3.8529   11.870   3.6521   16.471   4.0699   17.121   3.3259   1.4148   3.3965   1.4436 -0.7052588E-01 2.021277 
1 1 1   33    9   19 o   3.5958   1.0349   7.8493   11.996   14.631   16.742   0.6935   17.197   3.9564   1.5143   3.2352   1.4111 0.7212307 2.069873 
1 1 1   33    9   20 f   5.2578   1.0907   32.733   12.671   22.297   17.960   43.076   17.880   4.4774   1.5935   6.0382   1.4898 -1.560813 2.181397 
1 1 1   33    9   21 o   5.6916   1.0849   39.276   12.634   40.297   17.769   38.232   17.967   5.7760   1.5182   5.6072   1.5503 0.1687884 2.169860 
1 1 1   33    9   22 o   2.9146   0.9256 -13.9190   12.129 -32.9720   16.124   10.913   18.407   2.0852   1.0328   3.7439   1.5363 -1.658676 1.851166 
1 1 1   33    9   23 o   2.9901   0.9671  -8.8812   13.538 -23.3538   19.812   3.7959   18.542   2.6065   1.2588   3.3737   1.4686 -0.7671556 1.934211 
1 1 1   33   10    0 o   5.1218   1.2125   27.644   14.617   17.402   25.712   32.534   17.767   4.7734   1.8632   5.4701   1.5521 -0.6967015 2.424972 
1 1 1   33   10    1 o   13.383   0.7909  185.587   19.872  181.238   34.380  187.769   24.352   13.195   1.3028   13.572   0.8972 -0.3767347 1.581822 
1 1 1   33   10    2 f   9.2584   1.0547   96.712   16.979   79.059   30.247  104.834   20.517   8.4052   1.8495   10.112   1.0145 -1.706477 2.109463 
1 1 1   33   10    3 o   9.6151   0.9705  100.307   17.093   89.784   28.496  106.220   21.363   9.0638   1.6320   10.166   1.0507 -1.102486 1.940969 
1 1 1   33   10    4 o   12.215   0.8408  161.773   18.907  133.911   32.218  176.408   23.350   11.281   1.4280   13.150   0.8878 -1.868794 1.681516 
1 1 1   33   10    5 o   6.0788   1.2368   39.819   14.927   43.631   27.344   38.200   17.816   6.2608   1.9628   5.8968   1.5055 0.3640714 2.473669 
1 1 1   33   10    6 f   14.987   0.7429  222.690   21.244  260.757   37.036  204.024   25.934   15.853   1.1681   14.121   0.9183 1.732428 1.485806 
1 1 1   33   10    7 o   5.9154   1.0776   38.791   13.045   48.014   18.416   29.502   18.481   6.6206   1.4324   5.2103   1.6104 1.410272 2.155287 
1 1 1   33   10    8 o   5.3764   1.0761   31.287   12.889   45.917   18.205   16.583   18.250   6.4583   1.4455   4.2945   1.5946 2.163794 2.152227 
1 1 1   33   10    9 o   7.1523   1.0002   56.005   13.797   56.902   19.324   55.072   19.706   7.2226   1.3882   7.0819   1.4404 0.1406493 2.000398 
1 1 1   33   10   10 o   6.0371   1.0615   40.789   12.884   47.965   17.983   33.220   18.468   6.6067   1.4043   5.4674   1.5921 1.139345 2.122934 
1 1 1   33   10   11 o   6.7624   1.0339   50.977   13.587   57.052   18.884   44.457   19.563   7.2310   1.3556   6.2938   1.5616 0.9372244 2.067870 
1 1 1   33   10   12 o   4.7837   1.1161   24.276   12.564   18.743   17.779   29.794   17.756   4.3847   1.5826   5.1828   1.5743 -0.7980404 2.232279 
1 1 1   33   10   13 o   4.2709   1.0818   16.327   12.359   5.7762   17.349   27.196   17.609   3.5711   1.4810   4.9708   1.5773 -1.399691 2.163580 
1 1 1   33   10   14 o   3.7816   1.0442   8.7548   12.073  -1.9608   16.946   19.799   17.204   3.1551   1.3878   4.4081   1.5606 -1.253006 2.088393 
1 1 1   33   10   15 o   7.3346   0.9631   63.368   13.601   99.502   19.129   26.425   19.342   9.7669   0.9793   4.9024   1.6586 4.864467 1.926118 
1 1 1   33   10   16 o   5.4106   1.0728   33.193   12.700   47.364   18.275   19.957   17.661   6.4377   1.4537   4.3835   1.5780 2.054245 2.145556 
1 1 1   33   10   17 o   2.9110   0.9247  -5.4516   11.431   0.9606   15.876 -12.3533   16.471   3.1480   1.3646   2.6740   1.2484 0.4739983 1.849494 
1 1 1   33   10   18 f   4.6763   1.1132   24.769   12.375   27.412   17.227   21.951   17.790   4.8698   1.5616   4.4829   1.5869 0.3868680 2.226425 
1 1 1   33   10   19 o   3.1649   0.9613  -1.3729   11.569 -13.1205   16.084   11.223   16.654   2.5984   1.2197   3.7314   1.4861 -1.132996 1.922562 
1 1 1   33   10   20 f   5.2613   1.1281   33.520   12.899   32.018   17.897   35.145   18.609   5.1500   1.5836   5.3727   1.6071 -0.2226272 2.256218 
1 1 1   33   10   21 o   4.4854   0.9937   20.179   12.061   41.770   16.879  -2.3435   17.239   5.9126   1.4406   3.0581   1.3691 2.854504 1.987418 
1 1 1   33   10   22 o   5.0515   1.0873   31.369   13.436   47.253   18.165   12.180   19.965   6.2382   1.4785   3.8647   1.5946 2.373522 2.174527 
1 1 1   33   10   23 o   3.1612   1.0089  -2.2585   13.508  -0.2071   19.794  -4.0468   18.481   3.2783   1.4674   3.0441   1.3849 0.2341752 2.017725 
1 1 1   33   11    0 o   15.988   0.7026  252.482   21.325  291.898   37.516  233.669   25.919   16.827   1.1148   15.149   0.8555 1.677859 1.405197 
1 1 1   33   11    1 o   14.511   0.7593  217.251   20.504  215.127   36.206  218.253   24.877   14.382   1.2587   14.640   0.8496 -0.2583704 1.518615 
1 1 1   33   11    2 o   12.369   0.8034  153.944   18.872  171.305   32.916  145.441   23.035   12.820   1.2838   11.918   0.9664 0.9020548 1.606860 
1 1 1   33   11    3 o   10.541   0.9133  118.841   17.696  107.996   31.109  124.029   21.516   10.082   1.5428   11.000   0.9780 -0.9176798 1.826688 
1 1 1   33   11    4 o   3.7877   1.1292   0.4740   13.865   15.032   24.685  -6.2362   16.759   4.5758   1.8134   2.9997   1.3459 1.576149 2.258334 
1 1 1   33   11    5 o   5.4264   1.2407   26.944   15.066   48.753   26.301   16.291   18.381   6.5573   1.8973   4.2955   1.5992 2.261820 2.481375 
1 1 1   33   11    6 o   12.515   0.8268  163.559   19.405  161.354   33.692  164.654   23.737   12.364   1.3625   12.667   0.9370 -0.3025331 1.653594 
1 1 1   33   11    7 o   3.4837   1.0163   4.2146   11.666  -1.8024   16.165   10.754   16.852   3.1209   1.3645   3.8466   1.5065 -0.7256861 2.032575 
1 1 1   33   11    8 o   3.0154   0.9464  -7.5055   11.957   4.2677   16.739 -19.7734   17.087   3.4679   1.4478   2.5629   1.2191 0.9049680 1.892724 
1 1 1   33   11    9 o   4.7878   1.1502   23.495   13.330   17.487   18.607   29.829   19.105   4.3578   1.6117   5.2178   1.6415 -0.8600698 2.300435 
1 1 1   33   11   10 o   9.3556   0.7894   92.127   14.445  114.909   20.616   70.159   20.245   10.548   0.9773   8.1632   1.2400 2.384665 1.578832 
1 1 1   33   11   11 o   4.0263   1.0801   13.410   12.166   7.9665   17.274   18.766   17.136   3.6926   1.4985   4.3599   1.5560 -0.6672740 2.160244 
1 1 1   33   11   12 o   4.1886   1.1024   16.152   12.347   16.350   17.646   15.963   17.283   4.2101   1.5670   4.1671   1.5509 0.4297018E-01 2.204711 
1 1 1   33   11   13 o   5.9389   1.0542   40.704   13.068   55.014   17.985   24.702   19.019   7.0760   1.3194   4.8019   1.6446 2.274070 2.108462 
1 1 1   33   11   14 o   3.0868   0.9534  -2.6275   11.450   5.5079   16.196 -10.7559   16.190   3.4457   1.4301   2.7278   1.2612 0.7179468 1.906775 
1 1 1   33   11   15 o   3.6762   1.0472   8.9412   11.867   5.5587   16.276   12.781   17.340   3.4353   1.4303   3.9171   1.5298 -0.4817605 2.094311 
1 1 1   33   11   16 o   4.3513   1.0164   16.217   12.427   37.736   17.403  -6.1726   17.751   5.6896   1.5059   3.0129   1.3655 2.676686 2.032772 
1 1 1   33   11   17 o   4.8347   1.0998   26.530   12.276   20.098   17.090   33.386   17.644   4.3404   1.5534   5.3289   1.5575 -0.9884443 2.199691 
1 1 1   33   11   18 o   2.3569   0.7994 -18.7863   10.854 -18.3235   15.142 -19.2755   15.568   2.3480   1.1252   2.3658   1.1357 -0.1783872E-01 1.598735 
1 1 1   33   11   19 o   4.6779   1.0937   25.080   12.120   18.586   16.914   31.934   17.376   4.1882   1.5387   5.1676   1.5546 -0.9794793 2.187309 
1 1 1   33   11   20 o   4.1925   1.0034   13.753   12.277  -9.0252   17.120   37.864   17.614   2.8044   1.2967   5.5806   1.5317 -2.776157 2.006883 
1 1 1   33   11   21 o   5.3555   1.0580   31.775   13.092   12.112   17.270   58.345   20.075   3.7459   1.5060   6.9650   1.4864 -3.219132 2.115948 
1 1 1   33   11   22 o   4.1131   1.0287   16.157   12.588   33.951   16.904  -5.9934   18.860   5.2134   1.5247   3.0128   1.3814 2.200623 2.057372 
1 1 1   33   12    0 o   8.0218   1.0532   67.057   15.566   75.603   27.521   63.037   18.875   8.2518   1.7232   7.7917   1.2112 0.4601240 2.106302 
1 1 1   33   12    1 o   5.8746   1.2168   33.643   14.830   55.203   25.905   23.134   18.086   6.9959   1.8304   4.7532   1.6039 2.242696 2.433670 
1 1 1   33   12    2 o   11.214   0.8493  129.729   17.819  133.568   31.426  127.910   21.632   11.261   1.3953   11.167   0.9686 0.9385204E-01 1.698543 
1 1 1   33   12    3 o   6.3203   1.2285   43.413   15.351   49.427   26.603   40.410   18.796   6.5982   1.9078   6.0424   1.5483 0.5558524 2.457070 
1 1 1   33   12    4 o   6.5015   1.1816   49.633   14.954   37.947   27.324   54.630   17.867   5.8855   1.9715   7.1176   1.3032 -1.232131 2.363224 
1 1 1   33   12    5 o   5.0244   1.2383   24.268   14.453   32.574   25.712   20.432   17.475   5.5312   1.9113   4.5176   1.5748 1.013572 2.476542 
1 1 1   33   12    6 o   6.5883   1.0024   47.781   13.153   61.819   18.490   33.398   18.716   7.6887   1.2024   5.4880   1.6041 2.200692 2.004737 
1 1 1   33   12    7 o   10.923   0.7003  123.191   15.273  131.982   21.667  114.510   21.530   11.322   0.9569   10.525   1.0229 0.7975903 1.400651 
1 1 1   33   12    8 o   10.899   0.7012  122.716   15.275  117.683   21.576  127.773   21.627   10.668   1.0113   11.130   0.9716 -0.4620562 1.402380 
1 1 1   33   12    9 o   6.3642   1.0742   45.330   13.500   48.593   19.094   42.067   19.090   6.6089   1.4812   6.1194   1.5562 0.4895039 2.148454 
1 1 1   33   12   10 o   10.444   0.7169  113.171   14.972  112.314   21.258  114.013   21.090   10.401   1.0219   10.486   1.0056 -0.8443356E-01 1.433724 
1 1 1   33   12   11 o   4.7167   0.9903   17.481   12.614  -8.1745   17.218   47.203   18.532   2.9374   1.3365   6.4960   1.4618 -3.558576 1.980654 
1 1 1   33   12   12 o   4.5166   1.0214   17.818   12.454   39.242   17.571  -3.8061   17.653   5.8920   1.4901   3.1413   1.3974 2.750693 2.042816 
1 1 1   33   12   13 o   9.0085   0.7771   85.484   13.998   83.148   19.696   87.868   19.899   8.8800   1.1090   9.1371   1.0889 -0.2570515 1.554225 
1 1 1   33   12   14 o   5.1222   1.1017   29.221   12.674   40.148   18.491   19.540   17.406   5.8887   1.5492   4.3556   1.5667 1.533087 2.203319 
1 1 1   33   12   15 o   4.8900   1.1090   27.260   12.424   32.515   17.617   22.062   17.522   5.2778   1.5602   4.5021   1.5766 0.7757416 2.218074 
1 1 1   33   12   16 o   6.8174   0.9538   52.265   12.738   59.606   18.041   44.968   17.987   7.4107   1.2173   6.2241   1.4686 1.186548 1.907513 
1 1 1   33   12   17 o   3.4296   0.9876   5.0764   11.298   15.887   16.013  -5.6389   15.942   4.0035   1.4923   2.8556   1.2941 1.147808 1.975246 
1 1 1   33   12   18 f   6.9689   0.9652   56.170   13.073   69.440   18.276   42.266   18.707   7.9992   1.1423   5.9385   1.5562 2.060718 1.930493 
1 1 1   33   12   19 o   7.1820   0.9679   59.851   13.374   60.231   18.402   59.425   19.471   7.2411   1.3192   7.1229   1.4166 0.1182117 1.935775 
1 1 1   33   12   20 o   5.2578   1.0700   32.766   12.641   18.393   17.388   48.876   18.408   4.1382   1.5525   6.3774   1.4730 -2.239203 2.140082 
1 1 1   33   12   21 o   2.7457   0.9057 -10.8054   12.102 -14.6543   16.150  -5.8766   18.276   2.5114   1.1919   2.9800   1.3639 -0.4686348 1.811338 
1 1 1   33   12   22 o   5.7810   1.1601   43.186   14.010   41.233   19.139   45.442   20.565   5.6607   1.6125   5.9013   1.6682 -0.2405720 2.320192 
1 1 1   33   13    0 o   4.6294   1.1770   15.397   13.563   35.502   24.175   6.1630   16.384   5.7039   1.8521   3.5550   1.4530 2.148901 2.354019 
1 1 1   33   13    1 o   3.8341   1.0578  -8.0306   13.233   31.149   22.853 -27.7957   16.231   5.3965   1.8030   2.2717   1.1068 3.124735 2.115615 
1 1 1   33   13    2 o   7.6161   1.0942   62.344   15.368   65.836   27.262   60.717   18.606   7.6091   1.8165   7.6230   1.2204 -0.1391220E-01 2.188378 
1 1 1   33   13    3 o   8.2878   0.9529   69.035   15.278   86.967   25.945   59.515   18.904   9.0422   1.4347   7.5334   1.2547 1.508829 1.905881 
1 1 1   33   13    4 o   7.9381   1.0548   61.667   15.776   97.371   27.667   44.465   19.204   9.5562   1.4476   6.3200   1.5346 3.236161 2.109640 
1 1 1   33   13    5 o   4.6382   1.2165   17.754   14.420   29.281   24.933   11.961   17.676   5.3076   1.8787   3.9687   1.5460 1.338905 2.433058 
1 1 1   33   13    6 o   4.6160   1.1983   14.516   14.446   36.276   25.036   3.6541   17.688   5.7207   1.8861   3.5112   1.4785 2.209486 2.396526 
1 1 1   33   13    7 o   5.3083   1.2431   29.381   14.706   35.947   25.492   26.106   18.003   5.6950   1.9043   4.9216   1.5983 0.7734637 2.486110 
1 1 1   33   13    8 o   6.9077   0.9877   52.620   13.173   48.223   18.672   56.977   18.589   6.5883   1.4558   7.2271   1.3352 -0.6387882 1.975406 
1 1 1   33   13    9 o   8.5932   0.8114   77.788   13.808   90.417   19.629   65.418   19.427   9.3183   1.0533   7.8680   1.2345 1.450294 1.622786 
1 1 1   33   13   10 o   8.9852   0.8464   85.401   15.051  100.999   21.631   70.764   20.954   9.8185   1.1016   8.1518   1.2852 1.666719 1.692711 
1 1 1   33   13   11 o   3.7968   1.0741   9.9992   12.331   9.1293   18.362   10.714   16.641   3.8080   1.5451   3.7855   1.4925 0.2246428E-01 2.148253 
1 1 1   33   13   12 o   13.644   0.6217  192.647   16.948  182.686   23.880  202.757   24.058   13.278   0.8993   14.010   0.8586 -0.7320166 1.243356 
1 1 1   33   13   13 o   5.1447   0.9000   24.782   12.559   58.109   17.658  -9.3355   17.866   7.3636   1.1990   2.9257   1.3426 4.437897 1.800037 
1 1 1   33   13   14 o   5.7423   1.0366   38.470   12.470   52.512   17.565   24.202   17.706   6.8282   1.3340   4.6563   1.5869 2.171911 2.073119 
1 1 1   33   13   15 f   4.0172   1.0340   15.111   11.376   5.2029   16.321   24.475   15.866   3.3921   1.4238   4.6422   1.4998 -1.250092 2.067992 
1 1 1   33   13   16 o   5.0575   1.0645   28.982   12.459   14.597   17.492   43.794   17.750   3.9875   1.5422   6.1276   1.4677 -2.140043 2.129001 
1 1 1   33   13   17 o   5.4047   1.0486   34.589   12.655   17.631   18.150   50.634   17.655   4.1795   1.5822   6.6299   1.3765 -2.450425 2.097169 
1 1 1   33   13   18 o   3.1013   0.9734  -1.8601   12.110   3.1126   17.583  -6.3485   16.705   3.3333   1.4405   2.8693   1.3097 0.4640186 1.946859 
1 1 1   33   13   19 o   6.5514   1.0190   50.511   13.604   73.358   19.950   30.655   18.598   8.1071   1.2304   4.9957   1.6246 3.111494 2.037908 
1 1 1   33   13   20 o   3.7278   1.0423   11.331   12.224  -0.2321   18.092   21.043   16.580   3.1858   1.4160   4.2698   1.5298 -1.083958 2.084566 
1 1 1   33   13   21 o   5.3008   1.2349   35.628   15.072   47.833   23.852   27.515   19.447   5.9182   1.8296   4.6835   1.6590 1.234697 2.469789 
1 1 1   33   14    0 o   5.6625   1.2007   35.114   14.032   36.135   24.979   34.644   16.961   5.7293   1.8837   5.5957   1.4893 0.1335697 2.401319 
1 1 1   33   14    1 o   10.184   0.8548  103.680   16.667  125.471   28.958   92.886   20.382   10.902   1.3280   9.4663   1.0765 1.436045 1.709570 
1 1 1   33   14    2 o   7.9496   1.1004   74.831   15.673   54.555   27.664   84.415   19.021   6.8699   1.9324   9.0293   1.0533 -2.159454 2.200783 
1 1 1   33   14    3 o   6.2848   1.2055   44.835   15.008   42.500   26.256   45.968   18.290   6.1200   1.9241   6.4496   1.4528 -0.3296165 2.411011 
1 1 1   33   14    4 o   10.860   0.8717  124.707   17.617  121.266   30.866  126.370   21.456   10.648   1.4493   11.071   0.9690 -0.4224243 1.743422 
1 1 1   33   14    5 o   8.9041   1.0180   85.511   16.505   86.984   28.860   84.795   20.120   8.7887   1.7034   9.0194   1.1154 -0.2307739 2.036046 
1 1 1   33   14    6 o   7.1585   1.1538   56.449   15.454   62.536   26.789   53.413   18.920   7.3530   1.8291   6.9639   1.4069 0.3890367 2.307611 
1 1 1   33   14    7 o   5.5224   1.1256   37.643   14.818   4.0056   27.739   51.076   17.529   4.2152   1.8154   6.8297   1.3311 -2.614522 2.251145 
1 1 1   33   14    8 o   10.465   0.8991  113.458   17.431  124.109   31.691  108.838   20.872   10.700   1.4809   10.231   1.0201 0.4692593 1.798239 
1 1 1   33   14    9 f   5.2894   1.0774   32.963   14.653  -4.0658   25.317   51.615   17.969   3.7458   1.6693   6.8331   1.3626 -3.087339 2.154860 
1 1 1   33   14   10 o   5.8421   1.1265   29.914   14.634   71.918   25.389   9.0198   17.907   7.9167   1.6567   3.7674   1.5268 4.149291 2.252988 
1 1 1   33   14   11 o   7.9946   1.0581   67.146   15.519   89.492   27.573   56.784   18.776   8.8471   1.6179   7.1422   1.3642 1.704949 2.116279 
1 1 1   33   14   12 o   4.2491   1.1618   12.124   13.686   29.714   23.809   3.4431   16.726   5.1428   1.8342   3.3554   1.4265 1.787388 2.323628 
1 1 1   33   14   13 o   4.8603   1.2173   26.231   14.431   26.364   24.286   26.158   17.942   4.9242   1.8373   4.7963   1.5974 0.1278348 2.434622 
1 1 1   33   14   14 o   4.5123   1.1478   18.516   13.304   35.013   21.832   8.7700   16.780   5.4080   1.7602   3.6166   1.4734 1.791390 2.295519 
1 1 1   33   14   15 o   2.9433   0.9262  -6.9050   11.953 -26.8708   18.886   6.4387   15.439   2.5020   1.2133   3.3846   1.3998 -0.8825283 1.852423 
1 1 1   33   14   16 o   4.6782   1.2071   21.279   14.186   37.034   24.574   13.404   17.374   5.4675   1.8694   3.8889   1.5276 1.578669 2.414236 
1 1 1   33   14   17 o   5.2368   1.2008   32.762   13.926   38.663   23.352   29.505   17.348   5.5189   1.8217   4.9547   1.5648 0.5642343 2.401508 
1 1 1   33   14   18 o   7.2736   1.0933   59.209   15.038   87.725   25.508   44.018   18.618   8.5450   1.5497   6.0022   1.5425 2.542829 2.186514 
1 1 1   33   14   19 o   7.0020   1.1219   63.411   15.332   48.491   25.510   71.847   19.183   5.9859   1.8984   8.0181   1.1962 -2.032219 2.243824 
1 1 1   33   14   20 f   3.7072   1.1040   9.9026   13.574   11.696   22.268   8.8420   17.123   3.9003   1.6515   3.5140   1.4654 0.3863256 2.207909 
1 1 1   33   15    0 o   4.3503   1.1518   17.171   13.414   9.0662   23.410   21.133   16.368   4.1801   1.7258   4.5205   1.5258 -0.3404059 2.303608 
1 1 1   33   15    1 o   7.0071   1.1118   59.910   14.882   36.739   26.365   70.744   18.028   5.7646   1.9365   8.2495   1.0927 -2.484952 2.223554 
1 1 1   33   15    2 o   8.5394   0.9765   71.049   15.550  111.652   27.131   51.185   18.976   10.268   1.3211   6.8103   1.4383 3.458180 1.952926 
1 1 1   33   15    3 o   6.4043   1.1458   40.149   14.518   71.435   25.532   25.200   17.649   7.9635   1.6570   4.8452   1.5829 3.118302 2.291578 
1 1 1   33   15    4 o   6.1338   1.2363   39.707   14.896   53.532   27.344   33.874   17.763   6.7662   1.9275   5.5014   1.5487 1.264814 2.472614 
1 1 1   33   15    5 o   4.9679   1.0978   27.488   14.606  -9.6361   26.564   43.576   17.487   3.6757   1.6677   6.2601   1.4283 -2.584368 2.195692 
1 1 1   33   15    6 o   14.473   0.6088  215.400   17.622  214.867   24.852  215.939   24.993   14.456   0.8596   14.491   0.8624 -0.3470039E-01 1.217602 
1 1 1   33   15    7 o   5.5418   1.0509   34.511   12.185   44.322   17.287   24.822   17.179   6.3055   1.4065   4.7780   1.5618 1.527481 2.101773 
1 1 1   33   15    8 o   7.0240   0.9689   54.856   13.227   63.520   18.195   45.143   19.264   7.7496   1.1739   6.2984   1.5417 1.451216 1.937788 
1 1 1   33   15    9 o   3.5755   0.9903   1.5329   11.942   22.873   17.411 -17.4231   16.410   4.6153   1.5736   2.5356   1.2028 2.079743 1.980648 
1 1 1   33   15   10 o   6.8040   1.0981   53.973   14.523   48.486   22.314   58.006   19.129   6.4076   1.7096   7.2004   1.3786 -0.7927928 2.196140 
1 1 1   33   15   11 o   3.8985   1.0096  -3.4190   13.064   36.485   20.492 -30.7436   16.957   5.5520   1.6923   2.2450   1.1017 3.307048 2.019256 
1 1 1   33   15   12 o   5.7292   1.5346   38.510   17.937   0.0000   0.0000   38.510   17.937  ?   ?    5.7292   1.5346      ?      ? 
1 1 1   33   15   13 o   3.9136   1.5266   13.439   17.252   0.0000   0.0000   13.439   17.252  ?   ?    3.9136   1.5266      ?      ? 
1 1 1   33   15   14 o   4.6090   1.5596   24.091   17.101   0.0000   0.0000   24.091   17.101  ?   ?    4.6090   1.5596      ?      ? 
1 1 1   33   15   15 o   5.8574   1.5143   40.820   17.870   0.0000   0.0000   40.820   17.870  ?   ?    5.8574   1.5143      ?      ? 
1 1 1   33   15   16 o   3.5641   1.4644   8.8449   16.753   0.0000   0.0000   8.8449   16.753  ?   ?    3.5641   1.4644      ?      ? 
1 1 1   33   15   17 o   2.8701   1.2931  -3.6079   15.650   0.0000   0.0000  -3.6079   15.650  ?   ?    2.8701   1.2931      ?      ? 
1 1 1   33   15   18 o   3.9451   1.1348   14.045   14.031  -3.7645   28.213   19.898   16.173   3.7024   1.6946   4.1877   1.5098 -0.4852312 2.269608 
1 1 1   33   15   19 o   3.8205   1.1385   11.677   14.023   2.5276   28.148   14.697   16.172   3.8356   1.7306   3.8053   1.4798 0.3031015E-01 2.276994 
1 1 1   33   16    0 o   14.498   0.7092  211.050   19.573  239.264   34.088  197.173   23.906   15.134   1.1262   13.862   0.8623 1.272535 1.418404 
1 1 1   33   16    1 o   6.4608   1.1407   42.352   14.114   65.632   25.140   31.637   17.056   7.5942   1.6978   5.3273   1.5239 2.266891 2.281429 
1 1 1   33   16    2 o   6.2614   1.1541   40.180   14.020   60.986   24.858   30.474   16.978   7.2920   1.7305   5.2309   1.5275 2.061165 2.308224 
1 1 1   33   16    3 o   4.0328   1.1475   11.240   13.718   7.2263   23.989   13.190   16.722   4.1040   1.7246   3.9615   1.5141 0.1424801 2.294927 
1 1 1   33   16    4 o   21.520   0.6717  458.221   27.292  544.355   48.777  418.967   32.928   22.831   1.0682   20.210   0.8147 2.620916 1.343428 
1 1 1   33   16    5 f   6.4632   1.2457   48.899   15.295   44.959   30.726   50.197   17.636   6.1866   2.0905   6.7397   1.3553 -0.5530729 2.491406 
1 1 1   33   16    6 o   3.2257   0.9739  -1.4543   11.647   10.307   16.893 -12.1103   16.079   3.7767   1.4991   2.6748   1.2437 1.101866 1.947793 
1 1 1   33   16    7 o   9.3761   0.7752   92.885   14.477   86.993   20.932   98.288   20.045   9.0643   1.1546   9.6880   1.0345 -0.6236887 1.550317 
1 1 1   33   16    8 o   6.0802   1.1187   45.911   14.049   28.130   24.130   55.030   17.281   5.0911   1.8428   7.0694   1.2688 -1.978300 2.237386 
1 1 1   33   16    9 o   3.7366   1.0963   8.0414   13.219   3.3373   22.168   10.637   16.467   3.7444   1.6178   3.7287   1.4801 0.1565242E-01 2.192661 
1 1 1   33   16   10 o   6.8980   1.2531   55.392   15.776   62.702   31.441   52.933   18.238   6.9687   2.0899   6.8273   1.3831 0.1414003 2.506145 
1 1 1   33   16   11 o   7.6052   1.1607   65.275   15.837   77.055   29.696   60.593   18.722   7.8686   1.9069   7.3418   1.3237 0.5267882 2.321348 
1 1 1   33   16   12 o   3.2066   1.0357  -5.2479   13.433 -11.8507   26.080  -2.8637   15.671   3.4649   1.6015   2.9482   1.3137 0.5167127 2.071389 
1 1 1   33   16   13 o   6.8057   1.2202   54.109   15.401   63.356   29.148   50.528   18.139   6.9982   1.9888   6.6133   1.4143 0.3848567 2.440385 
1 1 1   33   16   14 o   3.9617   1.1079   13.750   12.777   16.220   20.299   12.130   16.442   4.1686   1.6469   3.7549   1.4826 0.4136589 2.215890 
1 1 1   33   16   15 o   3.7042   1.0114   7.1035   11.930   25.936   17.564  -9.0240   16.254   4.6801   1.5806   2.7283   1.2622 1.951803 2.022708 
1 1 1   33   16   16 o   6.7033   1.0327   53.815   13.433   51.463   19.656   55.876   18.401   6.5042   1.5356   6.9023   1.3812 -0.3981509 2.065401 
1 1 1   33   16   17 o   3.3425   0.9996   5.8572   11.571   2.7505   16.944   8.5723   15.840   3.2319   1.4053   3.4530   1.4220 -0.2210574 1.999247 
1 1 1   33   16   18 o   5.8376   1.1720   49.951   15.368   22.034   31.480   58.686   17.609   4.5982   1.9560   7.0771   1.2917 -2.478861 2.344004 
1 1 1   33   17    0 o   8.3035   1.1312   80.685   15.959   68.552   31.033   85.048   18.608   7.5676   2.0146   9.0394   1.0292 -1.471800 2.262334 
1 1 1   33   17    1 o   4.4000   1.2188   16.129   14.400   13.078   28.308   17.194   16.726   4.5816   1.8952   4.2185   1.5331 0.3631134 2.437693 
1 1 1   33   17    2 o   5.4679   1.2665   30.592   14.155   41.391   29.250   27.289   16.175   5.9809   2.0396   4.9549   1.5020 1.026024 2.532978 
1 1 1   33   17    3 o   2.9512   1.3001  -2.2249   14.923   0.0000   0.0000  -2.2249   14.923  ?   ?    2.9512   1.3001      ?      ? 
1 1 1   33   17    4 o   7.4022   1.2130   58.260   17.957   0.0000   0.0000   58.260   17.957  ?   ?    7.4022   1.2130      ?      ? 
1 1 1   33   17    5 o   9.2573   1.0393   89.869   19.242   0.0000   0.0000   89.869   19.242  ?   ?    9.2573   1.0393      ?      ? 
1 1 1   33   17    6 o   4.0651   1.0861   13.932   13.276  -7.5095   23.051   24.575   16.240   3.4279   1.5545   4.7024   1.5171 -1.274488 2.172170 
1 1 1   33   17    7 o   5.2170   1.0832   33.030   13.826   6.5480   23.235   47.548   17.204   3.9446   1.6792   6.4893   1.3686 -2.544716 2.166313 
1 1 1   33   17    8 o   3.7597   1.0708   9.3996   12.987  -5.5541   21.803   17.624   16.169   3.3681   1.5211   4.1513   1.5076 -0.7831500 2.141590 
1 1 1   33   17    9 o   5.2173   0.9772   30.671   12.486   3.6987   18.277   54.276   17.098   3.4651   1.4826   6.9695   1.2736 -3.504391 1.954475 
1 1 1   33   17   10 o   4.1146   1.1148   15.208   12.798   21.703   19.658   10.430   16.861   4.5159   1.6589   3.7133   1.4897 0.8025115 2.229617 
1 1 1   33   17   11 o   4.4992   1.0773   21.577   13.272  -0.3035   21.208   35.662   17.016   3.4928   1.5437   5.5056   1.5031 -2.012784 2.154631 
1 1 1   33   17   12 o   3.9014   1.0904   12.826   12.908   4.5535   20.042   18.690   16.874   3.5962   1.5459   4.2067   1.5382 -0.6104228 2.180833 
1 1 1   33   17   13 o   5.6321   1.0619   35.717   13.254   60.745   20.119   16.525   17.618   7.1987   1.4476   4.0656   1.5541 3.133070 2.123797 
1 1 1   33   17   14 o   4.7084   1.1620   24.864   13.314   34.907   21.293   18.417   17.061   5.2735   1.7394   4.1432   1.5411 1.130294 2.323943 
1 1 1   33   17   15 o   4.7077   1.1135   26.385   12.347   31.076   18.239   22.417   16.775   5.0213   1.6065   4.3941   1.5424 0.6272345 2.227051 
1 1 1   33   17   16 o   2.7225   0.8884 -10.5927   11.421   0.9763   17.076 -19.9560   15.362   3.1562   1.3905   2.2888   1.1061 0.8673639 1.776808 
1 1 1   33   17   17 o   3.8037   1.0427   12.082   12.006   25.292   17.665   0.7399   16.368   4.5341   1.5832   3.0734   1.3574 1.460612 2.085432 
1 1 1   33   18    0 o   3.4143   1.4481   3.3129   17.168   0.0000   0.0000   3.3129   17.168  ?   ?    3.4143   1.4481      ?      ? 
1 1 1   33   18    1 o   5.6918   1.5679   37.117   18.418   0.0000   0.0000   37.117   18.418  ?   ?    5.6918   1.5679      ?      ? 
1 1 1   33   18    2 o   4.2463   1.5812   17.254   17.969   0.0000   0.0000   17.254   17.969  ?   ?    4.2463   1.5812      ?      ? 
1 1 1   33   18    3 o   7.0857   1.2911   55.480   17.622   0.0000   0.0000   55.480   17.622  ?   ?    7.0857   1.2911      ?      ? 
1 1 1   33   18    4 o   5.9664   1.4291   40.614   16.828   0.0000   0.0000   40.614   16.828  ?   ?    5.9664   1.4291      ?      ? 
1 1 1   33   18    5 o   7.3595   1.1814   68.890   15.554   50.558   31.238   74.933   17.936   6.3156   2.1080   8.4035   1.0672 -2.087914 2.362728 
1 1 1   33   18    6 o   5.0073   1.0973   28.755   12.264   34.914   17.650   23.005   17.053   5.4595   1.5462   4.5551   1.5573 0.9044037 2.194555 
1 1 1   33   18    7 o   3.5268   1.0143   7.1219   11.646  -1.6784   17.303   14.411   15.748   3.1484   1.3928   3.9052   1.4749 -0.7567153 2.028563 
1 1 1   33   18    8 o   4.6644   0.9306   14.175   12.220   52.640   18.570 -15.2012   16.229   6.7731   1.4164   2.5557   1.2075 4.217394 1.861280 
1 1 1   33   18    9 o   3.3062   0.9798   3.7785   11.351  -5.9606   17.213   11.272   15.099   2.9597   1.3426   3.6528   1.4272 -0.6930709 1.959514 
1 1 1   33   18   10 o   5.7492   1.0950   39.710   12.804   36.803   20.129   41.686   16.594   5.5080   1.6769   5.9903   1.4087 -0.4823098 2.190038 
1 1 1   33   18   11 o   3.5318   1.0181   7.1310   12.069  -6.0114   18.815   16.320   15.732   3.0730   1.3978   3.9905   1.4807 -0.9174414 2.036272 
1 1 1   33   18   12 o   4.5814   1.1374   22.962   12.876   32.983   20.270   16.184   16.671   5.1689   1.6968   3.9939   1.5153 1.175064 2.274890 
1 1 1   33   18   13 o   3.6926   1.0702   8.7624   12.551   17.966   19.768   2.5461   16.246   4.1932   1.6345   3.1920   1.3820 1.001221 2.140489 
1 1 1   33   18   14 o   3.4848   1.0245   3.5335   12.361   19.412   18.849  -8.4492   16.374   4.2275   1.6095   2.7421   1.2680 1.485340 2.048959 
1 1 1   33   18   15 o   4.6344   1.1019   26.137   12.291   32.508   17.450   19.865   17.314   5.0873   1.5636   4.1814   1.5530 0.9059138 2.203812 
1 1 1   33   18   16 o   5.9602   1.0528   43.615   12.571   53.117   18.709   35.794   16.974   6.5839   1.4592   5.3365   1.5181 1.247385 2.105648 
1 1 1   33   19    0 o   7.7928   1.2268   68.939   18.267   88.342   29.852   57.324   23.096   8.6156   1.7909   6.9699   1.6772 1.645713 2.453590 
1 1 1   33   19    1 o   3.6601   1.1461  -0.5030   16.164  -2.2045   26.592   0.4941   20.357   3.8238   1.7070   3.4965   1.5299 0.3273122 2.292259 
1 1 1   33   19    2 o   4.3412   1.1739   1.0769   15.852   44.074   27.048 -21.4182   19.564   5.9743   1.9600   2.7080   1.2927 3.266342 2.347866 
1 1 1   33   19    3 f   3.9761   1.2005   0.0509   16.090   24.830   28.942 -11.0330   19.356   4.9682   1.9653   2.9840   1.3794 1.984211 2.401067 
1 1 1   33   19    4 o   3.3838   1.0916  -5.9198   15.476 -16.5259   28.604  -1.5302   18.402   3.5214   1.6444   3.2461   1.4361 0.2753153 2.183278 
1 1 1   33   19    5 o   4.4746   1.2600   13.422   15.187   34.084   30.028   6.3197   17.605   5.4082   2.0380   3.5411   1.4821 1.867116 2.519938 
1 1 1   33   19    6 o   3.9203   1.0388   10.813   12.639   27.082   17.108  -8.7342   18.752   4.8415   1.5566   2.9990   1.3759 1.842461 2.077580 
1 1 1   33   19    7 o   8.2812   0.8901   75.033   14.725   71.907   20.226   78.558   21.479   8.1044   1.2478   8.4580   1.2698 -0.3535900 1.780274 
1 1 1   33   19    8 o   2.6022   0.8656 -13.7857   11.568 -14.7450   16.387 -12.8331   16.331   2.5750   1.2157   2.6293   1.2326 -0.5425048E-01 1.731204 
1 1 1   33   19    9 o   4.6246   1.0863   23.133   12.409   36.642   18.233   11.475   16.937   5.5085   1.5756   3.7407   1.4958 1.767757 2.172502 
1 1 1   33   19   10 o   6.6225   1.0555   51.585   13.495   57.476   21.024   47.457   17.599   6.8993   1.5602   6.3457   1.4219 0.5535908 2.110908 
1 1 1   33   19   11 o   5.3499   1.1226   33.478   12.959   47.295   20.402   24.133   16.779   6.1687   1.6294   4.5311   1.5448 1.637592 2.245295 
1 1 1   33   19   12 o   6.7355   1.0040   51.961   13.348   69.726   20.481   38.847   17.598   7.8401   1.3062   5.6309   1.5250 2.209214 2.007920 
1 1 1   33   19   13 o   3.7949   1.0531   9.7611   12.371   26.221   18.884  -2.6141   16.374   4.6384   1.6357   2.9515   1.3269 1.686889 2.106229 
1 1 1   33   19   14 o   4.0311   1.0375   15.799   12.793  -7.2895   20.201   31.256   16.529   3.0630   1.4136   4.9992   1.5190 -1.936256 2.074965 
1 1 1   33   20    0 o   5.0666   1.2115   21.590   14.800   53.480   26.413   6.9954   17.869   6.5368   1.9042   3.5964   1.4982 2.940424 2.422912 
1 1 1   33   20    1 o   3.6449   1.1281   0.8336   14.245   9.9840   26.552  -2.8647   16.880   4.2292   1.7976   3.0605   1.3636 1.168713 2.256300 
1 1 1   33   20    2 o   3.7463   1.1266   7.0292   14.094  -6.7381   27.877   11.756   16.335   3.7314   1.6989   3.7613   1.4801 -0.2985811E-01 2.253159 
1 1 1   33   20    3 o   4.5631   1.2651   13.315   16.275   39.751   29.294   1.5119   19.574   5.6726   2.0333   3.4536   1.5060 2.218995 2.530290 
1 1 1   33   20    4 o   4.0145   1.1749   11.020   15.521  -1.1468   26.665   17.254   19.087   3.8164   1.7061   4.2125   1.6158 -0.3960421 2.349808 
1 1 1   33   20    5 o   6.7142   1.3070   56.771   17.794   55.796   29.361   57.338   22.371   6.5309   2.0317   6.8974   1.6448 -0.3664751 2.614028 
1 1 1   33   20    6 o   3.9115   1.1077   12.817   12.915   13.307   16.373   12.010   21.013   3.8302   1.4891   3.9928   1.6403 -0.1625769 2.215363 
1 1 1   33   20    7 o   2.5299   0.8588 -20.0576   12.272 -21.1065   15.927 -18.5252   19.251   2.3403   1.1298   2.7195   1.2937 -0.3791857 1.717620 
1 1 1   33   20    8 o   4.5445   1.1589   23.614   13.397   22.758   17.800   24.731   20.347   4.4603   1.5865   4.6288   1.6896 -0.1685028 2.317715 
1 1 1   33   20    9 o   4.7105   1.1320   22.991   13.842   7.1006   18.483   43.284   20.887   3.5647   1.5067   5.8564   1.6897 -2.291730 2.263906 
1 1 1   33   20   10 o   5.7129   1.2355   41.075   15.414   33.903   20.411   50.592   23.513   5.1898   1.7026   6.2360   1.7909 -1.046198 2.471092 
1 1 1   33   20   11 o   4.3295   1.1489   20.939   13.387   24.715   20.288   18.027   17.817   4.5603   1.6836   4.0988   1.5638 0.4615130 2.297821 
1 1 1   33   20   12 o   3.7527   1.0184   3.9920   12.764   32.246   19.192 -18.4209   17.093   5.0194   1.6512   2.4860   1.1925 2.533340 2.036774 
1 1 1   33   20   13 o   3.5007   1.0564   7.1519   13.043   7.2766   19.039   7.0415   17.905   3.5385   1.5135   3.4629   1.4741 0.7553506E-01 2.112793 
1 1 1   33   21    0 o   4.7958   1.2406   24.852   14.672   28.591   26.539   23.207   17.607   5.0415   1.9121   4.5501   1.5811 0.4914756 2.481129 
1 1 1   33   21    1 o   6.8935   1.1295   65.916   15.995   27.379   29.167   82.488   19.127   5.0262   1.9778   8.7608   1.0916 -3.734603 2.259021 
1 1 1   33   21    2 o   3.2506   1.0471  -4.0948   13.841 -18.0961   27.685   0.5713   15.982   3.3865   1.5931   3.1147   1.3594 0.2718685 2.094238 
1 1 1   33   21    3 o   3.8729   1.1726   6.0868   14.249   16.583   28.383   2.5503   16.475   4.5049   1.8834   3.2410   1.3975 1.263883 2.345206 
1 1 1   33   21    4 o   3.4388   1.0021   1.9066   13.500 -51.3735   27.545   18.750   15.488   2.7313   1.3523   4.1463   1.4793 -1.415075 2.004235 
1 1 1   33   21    5 o   3.7402   1.1016   9.0075   14.013 -11.1156   26.528   16.796   16.504   3.4512   1.6022   4.0293   1.5124 -0.5780532 2.203287 
1 1 1   33   21    6 o   4.0123   1.0120   12.443   12.277   32.604   17.076  -9.1341   17.665   5.1781   1.5373   2.8465   1.3165 2.331581 2.024008 
1 1 1   33   21    7 o   3.5100   1.0061   6.8899   11.838   18.303   16.256  -5.9957   17.273   4.1024   1.5083   2.9177   1.3318 1.184702 2.012140 
1 1 1   33   21    8 o   3.3245   1.0059   4.0659   12.081   9.2881   16.678  -1.7001   17.525   3.5539   1.4608   3.0951   1.3834 0.4588101 2.011901 
1 1 1   33   21    9 o   3.0710   0.9760  -2.4498   12.365  -4.6478   16.280   0.5465   19.008   2.8636   1.3016   3.2783   1.4545 -0.4146783 1.951909 
1 1 1   33   21   10 o   4.7582   1.2029   28.343   14.475   25.417   19.784   31.715   21.236   4.5602   1.6659   4.9562   1.7356 -0.3959899 2.405703 
1 1 1   33   21   11 o   4.0560   1.1431   16.358   14.456   24.212   19.255   6.2104   21.885   4.4660   1.6416   3.6461   1.5911 0.8199329 2.286126 
1 1 1   33   22    0 o   6.8108   1.1979   61.127   16.261   44.346   29.752   68.275   19.417   5.7760   2.0514   7.8455   1.2375 -2.069482 2.395754 
1 1 1   33   22    1 o   8.2609   1.1032   80.140   16.562   83.923   29.459   78.391   20.027   8.0910   1.8595   8.4308   1.1877 -0.3398905 2.206435 
1 1 1   33   22    2 o   5.3835   1.2500   36.454   14.945   34.763   27.888   37.136   17.701   5.2487   1.9668   5.5182   1.5435 -0.2694898 2.500083 
1 1 1   33   22    3 o   8.7293   1.0751   85.142   17.383  107.738   30.850   74.631   21.041   9.3211   1.7182   8.1376   1.2928 1.183521 2.150235 
1 1 1   33   22    4 o   3.3384   1.0697  -2.0671   14.567 -15.7004   28.137   2.9258   17.027   3.4121   1.6054   3.2647   1.4142 0.1473453 2.139398 
1 1 1   33   22    5 o   6.0053   1.1884   51.376   16.228   21.801   30.613   62.936   19.139   4.6674   1.9540   7.3432   1.3530 -2.675755 2.376750 
1 1 1   33   22    6 o   2.2173   0.7612 -22.0818   10.647 -16.1825   14.989 -28.0904   15.127   2.3573   1.1270   2.0772   1.0235 0.2800467 1.522370 
1 1 1   33   22    7 o   5.9373   1.0108   43.100   13.241   65.977   18.747   20.331   18.703   7.6335   1.2279   4.2411   1.6060 3.392431 2.021625 
1 1 1   33   22    8 o   3.8133   1.0488   13.504   12.442   23.327   16.112  -1.0038   19.581   4.3926   1.5133   3.2340   1.4527 1.158654 2.097686 
1 1 1   33   23    0 o   6.2963   1.1313   37.869   14.705   91.153   27.418   16.351   17.423   8.5894   1.6560   4.0031   1.5417 4.586326 2.262590 
1 1 1   33   23    1 o   3.8702   1.0953   13.484   13.356  -9.6587   27.076   20.927   15.354   3.4843   1.6180   4.2560   1.4766 -0.7717183 2.190506 
1 1 1   33   23    2 o   7.1605   1.2128   64.358   15.870   68.394   30.168   62.814   18.660   6.9766   2.0359   7.3444   1.3188 -0.3678961 2.425699 
1 1 1   33   23    3 o   3.6140   1.1332   2.3310   16.056   8.7133   24.969  -2.1692   20.966   3.9240   1.7061   3.3039   1.4919 0.6201444 2.266380 
1 1 1   33   23    4 o   6.7912   1.2814   61.002   17.318   64.889   28.644   58.763   21.742   6.7735   1.9858   6.8089   1.6201 -0.3538942E-01 2.562818 
1 1 1   33   23    5 o   2.8501   0.9492  -9.9302   12.776 -21.3758   25.015  -5.8912   14.860   3.0265   1.4493   2.6738   1.2260 0.3527145 1.898319 
1 1 1   33   24    0 o   4.9985   1.2536   33.107   17.104   13.548   28.054   44.679   21.579   4.1916   1.8154   5.8054   1.7293 -1.613789 2.507206 
1 1 1   33   24    1 f   6.7986   1.5417   69.128   23.430   59.648   30.342   83.131   36.875   6.3421   2.0757   7.2550   2.2801 -0.9129038 3.083416 
1 1 1   34    0    0 o   8.3834   1.3091   82.448   18.987   87.471   25.569   76.272   28.349   8.8574   1.5978   7.9094   2.0742 -0.000000 0.000000 
1 1 1   34    0    1 o   2.3260   1.1243 -27.5654   16.301 -53.6363   21.552   7.2894   24.919   1.5274   1.1179   3.1246   1.9509 -0.000000 0.000000 
1 1 1   34    0    2 o   8.7541   1.4326   97.745   21.068  127.466   28.425   61.518   31.383   10.943   1.3546   6.5651   2.5248 -0.000000 0.000000 
1 1 1   34    0    3 o   1.9211   0.9725 -36.0933   16.040 -50.9003   21.384 -17.0443   24.254   1.5464   1.1298   2.2959   1.5833 -0.000000 0.000000 
1 1 1   34    0    4 o   11.599   1.0135  144.451   22.296  156.326   30.887  131.533   32.216   12.181   1.3057   11.017   1.5503 -0.000000 0.000000 
1 1 1   34    0    5 o   3.2117   1.4049   9.0454   17.710   7.5724   23.562   10.958   26.851   3.0645   1.9061   3.3589   2.0645 -0.000000 0.000000 
1 1 1   34    0    6 o   6.5024   1.5557   59.820   19.591   75.533   26.247   40.052   29.439   7.9700   1.8974   5.0349   2.4659 -0.000000 0.000000 
1 1 1   34    0    7 o   6.8947   1.6214   63.680   19.857   64.131   26.620   63.114   29.813   7.0430   2.1615   6.7463   2.4175 -0.000000 0.000000 
1 1 1   34    0    8 o   10.127   1.1901  114.356   21.908  116.972   29.667  111.219   32.490   10.348   1.5322   9.9065   1.8215 -0.000000 0.000000 
1 1 1   34    0    9 o   5.0589   1.6564   38.795   19.124   28.028   25.906   51.687   28.349   4.2238   2.2536   5.8940   2.4282 -0.000000 0.000000 
1 1 1   34    0   10 o   6.8348   1.3768   60.256   20.257   19.748   27.332  109.627   30.174   3.7640   2.1937   9.9056   1.6642 -0.000000 0.000000 
1 1 1   34    0   11 o   2.6924   1.2585  -5.0998   17.597 -12.8227   23.792   4.2268   26.145   2.3571   1.6105   3.0276   1.9345 -0.000000 0.000000 
1 1 1   34    0   12 o   4.3361   1.5891   27.795   18.327   17.084   24.252   42.055   27.983   3.5275   2.0618   5.1446   2.4188 -0.000000 0.000000 
1 1 1   34    0   13 o   2.7456   1.2468  -7.6177   17.542   16.665   23.841 -36.2836   25.904   3.4850   2.0409   2.0062   1.4327 -0.000000 0.000000 
1 1 1   34    0   14 o   6.9331   1.4956   64.816   20.087   37.072   27.596   96.080   29.295   4.7687   2.3785   9.0974   1.8137 -0.000000 0.000000 
1 1 1   34    0   15 o   7.0414   1.5793   66.815   20.152   51.314   27.681   84.295   29.396   5.8107   2.4003   8.2721   2.0531 -0.000000 0.000000 
1 1 1   34    0   16 o   4.9349   1.6913   39.904   19.402   38.692   25.778   41.488   29.469   4.8816   2.3185   4.9881   2.4630 -0.000000 0.000000 
1 1 1   34    0   17 o   4.4830   1.3456   18.164   17.367 -15.3079   22.978   62.761   26.523   2.2120   1.5293   6.7541   2.2144 -0.000000 0.000000 
1 1 1   34    0   18 f   2.8567   1.2869   1.4608   16.794 -11.9043   23.041   16.611   24.531   2.2923   1.5711   3.4211   2.0386 -0.000000 0.000000 
1 1 1   34    0   19 o   4.2594   1.3292   19.392   17.681   55.696   24.325 -21.2732   25.745   6.2888   2.1530   2.2300   1.5592 -0.000000 0.000000 
1 1 1   34    0   20 o   3.2169   1.4997   4.7719   20.635   4.8279   23.182   4.5584   45.281   2.8213   1.8101   3.6125   2.3917 -0.000000 0.000000 
1 1 1   34    0   21 f   6.3115   1.8803   66.529   23.229   66.335   26.591   67.157   47.723   6.8994   2.1898   5.7236   3.0572 -0.000000 0.000000 
1 1 1   34    0   22 o   3.2712   1.4506   12.080   20.208   21.527   22.618 -25.3071   44.994   3.5806   2.0339   2.9618   2.0689 -0.000000 0.000000 
1 1 1   34    0   23 f   4.6828   1.8351   31.043   22.009   18.048   25.070   74.736   45.968   3.3958   2.0421   5.9698   3.0497 -0.000000 0.000000 
1 1 1   34    0   24 o   4.1640   1.5544   11.258   22.101 -28.3603   28.871   67.337   34.350   2.2088   1.5656   6.1192   2.6858 -0.000000 0.000000 
1 1 1   34    1    0 o   12.380   0.6548  156.090   16.161  173.170   23.174  139.920   22.548   13.048   0.8880   11.712   0.9626 1.336621 1.309670 
1 1 1   34    1    1 o   6.2617   1.0613   42.743   13.112   43.542   18.159   41.873   18.954   6.3311   1.4634   6.1923   1.5375 0.1387458 2.122600 
1 1 1   34    1    2 o   4.5117   1.0917   18.187   12.708   5.4787   17.922   31.039   18.022   3.6631   1.5110   5.3603   1.5762 -1.697218 2.183454 
1 1 1   34    1    3 o   7.0885   0.9944   54.342   13.754   38.506   19.402   70.338   19.500   5.9254   1.5998   8.2516   1.1816 -2.326184 1.988816 
1 1 1   34    1    4 o   9.5114   0.7867   93.704   14.818  108.540   20.981   78.938   20.931   10.289   1.0196   8.7337   1.1983 1.555466 1.573348 
1 1 1   34    1    5 o   2.4632   0.8298 -21.1925   11.487 -12.6428   15.761 -30.8792   16.776   2.6596   1.2348   2.2669   1.1089 0.3927383 1.659684 
1 1 1   34    1    6 f   15.947   0.6058  260.066   19.195  225.738   27.094  294.658   27.198   14.867   0.9112   17.027   0.7987 -2.159758 1.211686 
1 1 1   34    1    7 o   6.3663   1.0093   44.343   13.604   69.956   19.290   19.001   19.188   8.2150   1.1741   4.5177   1.6421 3.697274 2.018617 
1 1 1   34    1    8 o   6.7034   1.0152   49.033   13.175   47.931   17.974   50.312   19.368   6.6326   1.3990   6.7741   1.4716 -0.1414900 2.030491 
1 1 1   34    1    9 o   6.5798   1.0525   47.681   13.536   52.292   19.515   43.408   18.790   6.9004   1.4596   6.2593   1.5168 0.6411023 2.105078 
1 1 1   34    1   10 o   4.1207   1.0968   13.362   12.606   21.827   18.337   5.7757   17.359   4.6420   1.6135   3.5994   1.4861 1.042649 2.193602 
1 1 1   34    1   11 o   15.839   0.6106  257.020   19.278  284.788   27.576  230.474   26.962   16.692   0.8260   14.986   0.8996 1.705991 1.221278 
1 1 1   34    1   12 o   13.744   0.6449  194.164   17.712  183.296   24.820  205.441   25.283   13.344   0.9300   14.143   0.8938 -0.7984753 1.289891 
1 1 1   34    1   13 o   3.8298   1.0428   6.3927   12.759 -11.7470   18.218   23.858   17.876   2.9147   1.3442   4.7449   1.5946 -1.830137 2.085550 
1 1 1   34    1   14 o   4.8785   1.1183   24.809   13.137   13.108   18.455   36.831   18.705   4.0537   1.5795   5.7034   1.5836 -1.649714 2.236666 
1 1 1   34    1   15 o   6.1075   1.0981   42.532   13.564   35.105   19.148   50.014   19.218   5.5492   1.6227   6.6658   1.4801 -1.116569 2.196280 
1 1 1   34    1   16 o   3.4452   1.0280   2.9949   12.344   9.8437   17.695  -3.4976   17.229   3.7878   1.5238   3.1026   1.3803 0.6851993 2.056022 
1 1 1   34    1   17 o   3.2620   0.9841   0.3610   11.703  -8.5374   16.115   10.292   17.024   2.7822   1.2761   3.7419   1.4984 -0.9596980 1.968162 
1 1 1   34    1   18 o   2.6432   0.8702 -12.7232   11.300  -5.3740   16.301 -19.5224   15.679   2.9088   1.3143   2.3776   1.1409 0.5311933 1.740402 
1 1 1   34    1   19 o   10.130   0.7432  109.326   15.053  107.270   21.298  111.379   21.280   10.028   1.0619   10.231   1.0399 -0.2033806 1.486306 
1 1 1   34    1   20 o   4.9389   1.0678   27.932   14.008   47.355   18.110  -0.9941   22.101   6.3634   1.4547   3.5144   1.5634 2.848968 2.135517 
1 1 1   34    1   21 o   3.5731   1.0920   2.4160   14.760  -8.5682   21.020   13.101   20.732   3.1470   1.4486   3.9993   1.6345 -0.8523827 2.184028 
1 1 1   34    1   22 o   3.4724   1.0624   4.0692   13.490   1.8640   18.112   6.8165   20.216   3.2959   1.4426   3.6488   1.5601 -0.3529301 2.124880 
1 1 1   34    1   23 o   3.9199   1.1415   13.187   14.481   10.569   20.693   15.699   20.271   3.8032   1.6002   4.0367   1.6285 -0.2334595 2.283094 
1 1 1   34    1   24 f   3.6569   1.1150   7.0993   14.694   12.337   22.533   3.2243   19.382   3.9311   1.6627   3.3828   1.4862 0.5482407 2.230087 
1 1 1   34    2    0 o   6.1455   1.0801   41.169   13.252   36.875   18.636   45.561   18.849   5.8164   1.5669   6.4745   1.4869 -0.6581659 2.160112 
1 1 1   34    2    1 o   16.165   0.5956  265.475   19.252  260.759   27.122  270.265   27.334   16.019   0.8466   16.311   0.8379 -0.2920189 1.191100 
1 1 1   34    2    2 o   12.418   0.6549  157.562   16.233  149.191   23.222  165.560   22.700   12.085   0.9607   12.750   0.8902 -0.6647015 1.309750 
1 1 1   34    2    3 f   12.932   0.6496  170.650   16.792  163.793   23.704  177.557   23.790   12.667   0.9357   13.198   0.9013 -0.5311966 1.299169 
1 1 1   34    2    4 o   5.5799   1.1017   33.824   13.190   44.759   18.573   22.698   18.735   6.4028   1.4800   4.7570   1.6322 1.645779 2.203317 
1 1 1   34    2    5 o   7.2177   0.9799   56.209   13.626   55.734   19.516   56.660   19.034   7.1790   1.4096   7.2563   1.3615 -0.7737350E-01 1.959755 
1 1 1   34    2    6 o   8.3073   0.8615   71.838   14.245   63.953   20.125   79.755   20.165   7.8321   1.2848   8.7825   1.1480 -0.9504666 1.722955 
1 1 1   34    2    7 o   7.9266   0.9486   68.572   14.156   92.270   20.072   45.117   19.968   9.4643   1.0604   6.3889   1.5732 3.075423 1.897186 
1 1 1   34    2    8 o   7.0344   1.0080   54.110   13.917   72.806   19.827   35.955   19.538   8.3675   1.1848   5.7012   1.6311 2.666337 2.015986 
1 1 1   34    2    9 o   3.4013   1.0188   1.9214   12.146   6.8517   16.805  -3.4707   17.574   3.6193   1.4745   3.1833   1.4061 0.4360693 2.037503 
1 1 1   34    2   10 o   6.4729   1.0810   46.594   13.770   46.135   19.547   47.046   19.400   6.4374   1.5391   6.5083   1.5182 -0.7084608E-01 2.161916 
1 1 1   34    2   11 o   7.3485   0.9713   61.311   14.090   20.857   19.556  104.991   20.320   4.6159   1.6606   10.081   1.0078 -5.465205 1.942520 
1 1 1   34    2   12 o   3.2156   0.9945  -1.6060   12.133  -1.9204   16.653  -1.2503   17.713   3.1524   1.3814   3.2788   1.4311 -0.1263678 1.989066 
1 1 1   34    2   13 o   4.2047   1.1241   15.531   12.957   14.141   18.242   16.946   18.408   4.1135   1.5792   4.2959   1.6002 -0.1823840 2.248225 
1 1 1   34    2   14 o   8.6088   0.8738   80.187   14.437   66.078   20.711   93.525   20.136   7.7520   1.3867   9.4656   1.0636 -1.713591 1.747688 
1 1 1   34    2   15 o   11.726   0.6907  143.760   16.085  126.676   22.981  160.168   22.521   11.007   1.0439   12.445   0.9048 -1.437424 1.381477 
1 1 1   34    2   16 o   4.1904   1.0994   16.844   12.261   16.347   17.703   17.302   16.999   4.1747   1.5664   4.2060   1.5430 -0.3131008E-01 2.198777 
1 1 1   34    2   17 o   6.3743   1.0660   47.004   13.380   48.465   18.907   45.537   18.937   6.4851   1.4891   6.2635   1.5258 0.2216449 2.132042 
1 1 1   34    2   18 o   7.1848   0.9789   58.607   13.554   55.866   19.030   61.428   19.308   6.9953   1.4089   7.3742   1.3593 -0.3788810 1.957728 
1 1 1   34    2   19 o   6.7288   1.0075   52.492   13.484   69.733   19.066   35.239   19.073   8.0204   1.1886   5.4372   1.6271 2.583213 2.015026 
1 1 1   34    2   20 f   3.7940   1.0878   10.647   13.099   16.040   16.978   2.7155   20.590   4.0346   1.5295   3.5533   1.5471 0.4813058 2.175572 
1 1 1   34    2   21 o   3.1088   1.0041  -8.5823   14.207 -18.7802   20.097   1.6048   20.086   2.7770   1.3213   3.4406   1.5122 -0.6635721 2.008166 
1 1 1   34    2   22 o   5.6061   1.1897   39.276   15.291   23.524   21.501   55.396   21.751   4.5465   1.7218   6.6656   1.6422 -2.119069 2.379428 
1 1 1   34    2   23 f   4.1689   1.1446   18.378   13.973   11.131   20.562   24.597   19.047   3.8181   1.6001   4.5197   1.6371 -0.7015433 2.289201 
1 1 1   34    3    0 o   5.5988   1.0780   34.281   12.435   37.495   16.827   30.415   18.457   5.8760   1.4425   5.3216   1.6025 0.5544014 2.156093 
1 1 1   34    3    1 o   5.1225   1.0138   25.110   12.629   49.172   18.210   2.8103   17.530   6.7506   1.3949   3.4944   1.4716 3.256267 2.027681 
1 1 1   34    3    2 o   13.317   0.6435  180.988   17.117  190.215   24.115  171.618   24.299   13.667   0.8822   12.967   0.9370 0.7002058 1.286961 
1 1 1   34    3    3 o   19.127   0.5675  371.569   21.708  367.525   30.829  375.546   30.571   19.021   0.8104   19.233   0.7948 -0.2121735 1.135067 
1 1 1   34    3    4 o   7.8505   0.9182   65.096   14.070   59.882   19.844   70.367   19.953   7.4606   1.3808   8.2405   1.2107 -0.7799525 1.836412 
1 1 1   34    3    5 o   7.1104   0.9999   54.774   13.717   51.310   19.368   58.261   19.430   6.8650   1.4558   7.3558   1.3712 -0.4908185 1.999866 
1 1 1   34    3    6 o   6.8614   1.0048   51.071   13.338   44.626   18.521   58.015   19.225   6.3830   1.4797   7.3397   1.3597 -0.9567251 2.009525 
1 1 1   34    3    7 o   2.7004   0.8830 -18.0265   11.888 -34.5806   16.802  -1.4321   16.822   2.1888   1.0785   3.2119   1.3985 -1.023054 1.766041 
1 1 1   34    3    8 o   5.2160   1.0899   28.677   12.848   15.766   17.877   42.470   18.478   4.2316   1.5768   6.2003   1.5052 -1.968718 2.179889 
1 1 1   34    3    9 o   10.979   0.7186  124.359   15.779  125.242   22.334  123.479   22.297   11.019   1.0135   10.939   1.0191 0.7970524E-01 1.437292 
1 1 1   34    3   10 f   5.8559   1.0801   38.187   12.993   47.144   18.375   29.229   18.375   6.5397   1.4435   5.1721   1.6070 1.367584 2.160156 
1 1 1   34    3   11 o   11.463   0.6921  135.592   15.855  141.409   22.416  129.767   22.430   11.717   0.9566   11.208   1.0006 0.5080414 1.384277 
1 1 1   34    3   12 o   13.209   0.6616  179.840   17.469  185.609   24.640  174.009   24.771   13.430   0.9174   12.988   0.9536 0.4412308 1.323236 
1 1 1   34    3   13 o   5.0660   0.9756   25.437   12.554   51.664   17.565  -1.9480   17.948   6.8716   1.3261   3.2605   1.4313 3.611133 1.951226 
1 1 1   34    3   14 o   13.785   0.6417  195.981   17.676  184.274   24.605  208.464   25.408   13.354   0.9213   14.217   0.8936 -0.8630638 1.283461 
1 1 1   34    3   15 o   9.3647   0.7963   92.891   14.811  103.045   20.718   82.279   21.181   9.9246   1.0438   8.8048   1.2028 1.119713 1.592576 
1 1 1   34    3   16 o   3.6782   1.0431   6.9295   12.336   17.966   17.444  -4.1127   17.449   4.2638   1.5632   3.0926   1.3815 1.171192 2.086208 
1 1 1   34    3   17 o   4.2234   1.0205   14.059   12.386   35.011   17.437  -7.2778   17.596   5.4835   1.5312   2.9632   1.3493 2.520346 2.040910 
1 1 1   34    3   18 o   4.7779   1.1195   25.790   12.635   20.120   17.762   31.598   17.977   4.3646   1.5809   5.1911   1.5856 -0.8264332 2.239061 
1 1 1   34    3   19 o   6.7074   1.0285   52.123   13.402   49.795   18.801   54.527   19.108   6.5402   1.4728   6.8747   1.4361 -0.3344302 2.057032 
1 1 1   34    3   20 o   3.4447   1.0550   0.8590   13.330  -6.2030   17.305   11.166   20.906   2.9442   1.3397   3.9452   1.6301 -1.001047 2.109936 
1 1 1   34    3   21 o   5.2682   1.1937   34.436   14.956   21.745   21.910   45.509   20.466   4.4840   1.7283   6.0524   1.6469 -1.568377 2.387303 
1 1 1   34    3   22 o   2.9342   0.9709 -13.7353   14.367  -5.7010   20.292 -21.8126   20.346   3.1620   1.4434   2.7064   1.2990 0.4555702 1.941834 
1 1 1   34    3   23 o   5.7497   1.2058   43.364   14.900   40.643   22.040   45.654   20.221   5.5362   1.7654   5.9631   1.6430 -0.4269710 2.411669 
1 1 1   34    4    0 o   7.9529   0.9390   69.177   13.972   92.732   19.584   44.763   19.939   9.5147   1.0292   6.3911   1.5710 3.123584 1.878077 
1 1 1   34    4    1 o   14.892   0.6138  225.730   18.276  226.862   25.544  224.543   26.161   14.934   0.8552   14.850   0.8808 0.8415413E-01 1.227695 
1 1 1   34    4    2 o   7.4573   0.9490   59.057   13.798   65.180   19.467   52.876   19.559   7.9316   1.2272   6.9830   1.4480 0.9485168 1.898064 
1 1 1   34    4    3 o   8.5328   0.8684   77.511   14.156   92.272   19.739   61.881   20.312   9.4807   1.0410   7.5849   1.3902 1.895827 1.736767 
1 1 1   34    4    4 o   5.9730   1.0538   39.315   13.321   57.532   18.712   20.596   18.967   7.3257   1.3259   4.6203   1.6383 2.705407 2.107605 
1 1 1   34    4    5 o   7.0891   0.9732   53.501   13.504   45.556   18.709   62.140   19.511   6.4520   1.4812   7.7261   1.2626 -1.274082 1.946335 
1 1 1   34    4    6 o   3.7901   1.0714   8.0666   12.486   2.2216   17.589   14.005   17.728   3.4564   1.4658   4.1239   1.5631 -0.6674685 2.142867 
1 1 1   34    4    7 o   7.7747   0.9360   64.516   14.144   71.928   19.933   56.999   20.073   8.3158   1.1985   7.2337   1.4381 1.082085 1.872043 
1 1 1   34    4    8 f   7.2182   0.9876   58.477   13.746   35.270   19.796   80.083   19.101   5.6407   1.6501   8.7957   1.0858 -3.154978 1.975276 
1 1 1   34    4    9 o   9.5573   0.7650   95.033   14.549   90.229   21.316   99.223   19.907   9.3102   1.1448   9.8045   1.0152 -0.4942732 1.530080 
1 1 1   34    4   10 o   6.2768   1.0497   44.474   13.280   29.963   19.136   57.957   18.445   5.2328   1.6422   7.3208   1.3078 -2.088030 2.099319 
1 1 1   34    4   11 o   7.9900   0.9442   70.706   14.171   48.180   20.314   92.061   19.778   6.5570   1.5698   9.4229   1.0495 -2.865941 1.888325 
1 1 1   34    4   12 o   4.6480   1.0925   22.302   12.531   31.751   16.993   11.038   18.554   5.3399   1.5189   3.9561   1.5708 1.383830 2.185050 
1 1 1   34    4   13 o   7.4262   0.9816   60.569   14.141   71.901   19.909   49.030   20.090   8.2577   1.2055   6.5947   1.5495 1.663047 1.963187 
1 1 1   34    4   14 o   5.9255   1.0843   39.728   13.470   25.345   18.923   54.500   19.177   4.8495   1.6405   7.0016   1.4181 -2.152034 2.168515 
1 1 1   34    4   15 o   7.4489   0.9549   60.698   13.896   55.145   19.526   66.397   19.779   7.0139   1.4402   7.8839   1.2544 -0.8700099 1.909875 
1 1 1   34    4   16 o   4.1742   1.0998   16.431   12.472   21.402   17.419   11.202   17.865   4.4884   1.5719   3.8599   1.5386 0.6285005 2.199583 
1 1 1   34    4   17 o   3.6208   1.0478   8.3193   12.070   8.5295   17.024   8.1069   17.116   3.6293   1.4820   3.6123   1.4818 0.1695895E-01 2.095660 
1 1 1   34    4   18 o   8.0063   0.9057   70.690   14.087   60.923   19.447   81.471   20.433   7.3272   1.3776   8.6854   1.1763 -1.358193 1.811474 
1 1 1   34    4   19 o   8.4253   0.9040   80.535   14.207  104.894   20.025   55.850   20.159   9.9383   1.0075   6.9122   1.5012 3.026123 1.807957 
1 1 1   34    4   20 o   7.4593   1.0523   63.604   14.997   53.145   19.482   78.818   23.497   6.7065   1.4911   8.2120   1.4853 -1.505547 2.104621 
1 1 1   34    4   21 o   2.6105   0.8844 -30.3438   13.956  -4.2840   19.479 -57.8246   20.003   3.1635   1.4324   2.0576   1.0377 1.105919 1.768777 
1 1 1   34    4   22 o   2.9602   0.9707 -12.4931   13.963  -0.1474   20.233 -23.7191   19.293   3.3512   1.4930   2.5691   1.2411 0.7821269 1.941454 
1 1 1   34    4   23 o   4.7738   1.2040   28.627   14.509   32.005   21.155   25.627   19.937   4.9742   1.7328   4.5733   1.6720 0.4009852 2.407971 
1 1 1   34    5    0 o   4.0538   1.1613   9.4096   14.427  -1.6420   25.699   14.495   17.433   3.9554   1.7251   4.1523   1.5552 -0.1969364 2.322645 
1 1 1   34    5    1 o   14.078   0.6225  202.160   17.501  211.870   24.546  192.121   24.958   14.431   0.8505   13.725   0.9092 0.7057457 1.244967 
1 1 1   34    5    2 o   3.9314   1.0858   10.462   12.502   5.5081   17.637   15.465   17.723   3.6357   1.4992   4.2271   1.5710 -0.5913715 2.171598 
1 1 1   34    5    3 o   18.501   0.5743  347.862   21.240  334.548   29.829  361.556   30.252   18.138   0.8223   18.864   0.8019 -0.7255955 1.148520 
1 1 1   34    5    4 o   3.0709   0.9522  -4.8642   11.665   4.4721   16.018 -15.4044   17.020   3.4408   1.4247   2.7009   1.2636 0.7398198 1.904319 
1 1 1   34    5    5 o   18.761   0.5741  358.247   21.528  369.876   30.342  346.458   30.549   19.074   0.7954   18.448   0.8280 0.6263027 1.148103 
1 1 1   34    5    6 o   12.415   0.6797  159.137   16.643  190.251   23.657  128.648   23.418   13.654   0.8663   11.176   1.0477 2.477962 1.359478 
1 1 1   34    5    7 o   2.6919   0.8905 -15.0585   11.951 -14.1903   16.877 -15.9316   16.925   2.7173   1.2670   2.6666   1.2516 0.5071521E-01 1.780918 
1 1 1   34    5    8 o   7.7359   0.9279   64.784   13.779   76.518   19.182   52.274   19.806   8.5848   1.1172   6.8871   1.4819 1.697745 1.855826 
1 1 1   34    5    9 o   3.4631   1.0223   3.5853   12.001  -2.4515   17.476   8.9723   16.509   3.2130   1.4114   3.7132   1.4794 -0.5001843 2.044653 
1 1 1   34    5   10 o   8.1670   0.8655   70.251   14.068   64.226   20.217   75.908   19.589   7.8031   1.2955   8.5308   1.1481 -0.7277093 1.731023 
1 1 1   34    5   11 o   7.1835   0.9920   56.593   13.736   57.681   19.747   55.574   19.120   7.2476   1.4131   7.1194   1.3927 0.1282110 1.984007 
1 1 1   34    5   12 o   16.575   0.6001  281.926   19.802  247.926   27.617  317.903   28.409   15.525   0.8894   17.624   0.8060 -2.098854 1.200276 
1 1 1   34    5   13 o   7.7382   0.9859   67.986   14.415   92.024   20.070   42.377   20.716   9.3889   1.0688   6.0875   1.6571 3.301392 1.971878 
1 1 1   34    5   14 o   4.7346   1.1222   23.448   12.903   14.907   18.086   32.299   18.412   4.1267   1.5753   5.3424   1.5987 -1.215759 2.244385 
1 1 1   34    5   15 o   7.9676   0.9226   69.954   14.091   83.163   19.752   56.262   20.109   8.8755   1.1127   7.0597   1.4719 1.815814 1.845179 
1 1 1   34    5   16 o   10.469   0.7323  115.602   15.321  110.159   21.542  121.173   21.796   10.209   1.0550   10.728   1.0158 -0.5193329 1.464586 
1 1 1   34    5   17 o   3.9692   1.0764   14.406   12.017   12.153   17.290   16.511   16.714   3.8469   1.5199   4.0914   1.5246 -0.2444789 2.152798 
1 1 1   34    5   18 o   4.3737   1.1033   20.152   12.354   14.600   17.285   25.949   17.663   3.9844   1.5353   4.7630   1.5849 -0.7786305 2.206564 
1 1 1   34    5   19 o   3.4431   1.0212   5.6809   11.926   8.7208   16.660   2.4859   17.080   3.5877   1.4656   3.2984   1.4226 0.2893078 2.042485 
1 1 1   34    5   20 o   4.3239   1.1408   20.073   13.505   25.122   17.415   12.457   21.389   4.6389   1.5738   4.0088   1.6518 0.6300721 2.281518 
1 1 1   34    5   21 o   4.2152   1.1902   17.227   15.165   19.405   21.468   15.057   21.425   4.3282   1.6988   4.1022   1.6674 0.2259789 2.380356 
1 1 1   34    5   22 o   3.0581   0.9886  -6.1002   13.606 -11.4819   20.189  -1.6227   18.415   2.9589   1.3817   3.1573   1.4142 -0.1984594 1.977113 
1 1 1   34    5   23 o   4.9344   1.2082   30.889   14.640   38.481   21.576   24.413   19.929   5.3794   1.7499   4.4893   1.6664 0.8901510 2.416396 
1 1 1   34    6    0 o   9.4554   0.9617   90.934   17.024  100.588   30.483   86.558   20.522   9.7450   1.5640   9.1657   1.1195 0.5793285 1.923394 
1 1 1   34    6    1 o   16.898   0.5766  290.073   19.481  285.206   27.097  295.279   28.026   16.754   0.8087   17.042   0.8223 -0.2887192 1.153278 
1 1 1   34    6    2 o   7.7370   0.9030   62.299   13.972   63.101   19.925   61.524   19.599   7.7854   1.2796   7.6887   1.2745 0.9671211E-01 1.806055 
1 1 1   34    6    3 o   7.5614   0.9530   61.836   13.825   76.142   19.353   46.929   19.756   8.5878   1.1268   6.5350   1.5373 2.052738 1.905996 
1 1 1   34    6    4 o   5.5713   1.0912   33.639   13.061   21.646   18.344   45.969   18.601   4.6604   1.6142   6.4823   1.4687 -1.821893 2.182358 
1 1 1   34    6    5 o   12.860   0.6574  169.805   16.818  189.599   23.780  149.997   23.788   13.629   0.8724   12.090   0.9838 1.539924 1.314872 
1 1 1   34    6    6 o   11.094   0.7263  128.163   15.810  156.117   22.382  100.327   22.335   12.351   0.9061   9.8369   1.1353 2.513782 1.452513 
1 1 1   34    6    7 o   16.105   0.6033  265.403   19.377  289.427   27.503  241.723   27.305   16.844   0.8164   15.365   0.8885 1.478495 1.206625 
1 1 1   34    6    8 o   4.5708   1.0114   16.580   12.458  -5.8871   17.233   41.176   18.031   3.0479   1.3664   6.0938   1.4916 -3.045882 2.022815 
1 1 1   34    6    9 o   6.8891   1.0225   52.325   13.640   48.761   19.381   55.822   19.201   6.6312   1.4969   7.1470   1.3933 -0.5157990 2.044988 
1 1 1   34    6   10 o   3.8338   1.0817   9.6980   12.516   11.469   17.706   7.9285   17.696   3.9349   1.5433   3.7327   1.5160 0.2022192 2.163368 
1 1 1   34    6   11 o   4.0822   1.0051   8.2424   12.564   33.198   17.752 -16.8028   17.783   5.4513   1.5530   2.7131   1.2764 2.738236 2.010277 
1 1 1   34    6   12 o   6.8061   1.0491   51.744   13.927   42.244   19.421   61.799   19.982   6.1097   1.5782   7.5025   1.3826 -1.392854 2.098176 
1 1 1   34    6   13 o   5.3397   0.9218   26.759   12.741   60.664   18.340  -4.8656   17.712   7.5709   1.2112   3.1084   1.3900 4.462445 1.843661 
1 1 1   34    6   14 o   6.6365   1.0428   49.730   13.531   41.536   18.956   58.242   19.320   6.0279   1.5603   7.2450   1.3838 -1.217131 2.085520 
1 1 1   34    6   15 o   4.6499   1.1205   22.637   12.789   14.781   17.638   31.346   18.572   4.0668   1.5548   5.2331   1.6139 -1.166254 2.241004 
1 1 1   34    6   16 o   4.5964   1.0996   21.606   12.844   8.9423   17.838   35.239   18.508   3.7102   1.5162   5.4826   1.5931 -1.772438 2.199262 
1 1 1   34    6   17 o   7.4099   0.9408   61.266   13.581   53.774   19.042   69.023   19.376   6.8418   1.4373   7.9781   1.2143 -1.136302 1.881610 
1 1 1   34    6   18 o   4.4081   1.0579   19.046   12.019   6.0991   16.361   34.226   17.715   3.4347   1.4324   5.3815   1.5571 -1.946791 2.115757 
1 1 1   34    6   19 o   3.1958   0.9742   0.9595   11.480  -5.3192   15.733   8.1094   16.790   2.8378   1.2859   3.5538   1.4638 -0.7159741 1.948360 
1 1 1   34    6   20 o   6.4892   1.1220   52.969   14.512   60.216   18.816   42.331   22.799   7.2179   1.3532   5.7604   1.7900 1.457454 2.243958 
1 1 1   34    6   21 o   4.2830   1.1135   14.301   14.665   38.204   20.832  -9.1846   20.649   5.4862   1.7121   3.0798   1.4241 2.406451 2.226953 
1 1 1   34    6   22 o   6.6320   1.0753   53.847   15.326   85.052   22.377   26.274   21.035   8.6186   1.2982   4.6454   1.7145 3.973201 2.150531 
1 1 1   34    6   23 o   4.4560   1.1392   22.836   14.157   7.5866   20.810   35.973   19.316   3.6467   1.5715   5.2652   1.6495 -1.618473 2.278307 
1 1 1   34    7    0 o   4.5469   1.2099   18.013   14.549   12.015   25.772   20.819   17.626   4.5114   1.8305   4.5824   1.5826 -0.7101917E-01 2.419765 
1 1 1   34    7    1 o   9.3133   0.7651   89.629   14.127  103.808   20.119   75.839   19.842   10.062   0.9997   8.5644   1.1584 1.497796 1.530149 
1 1 1   34    7    2 o   12.648   0.6466  163.360   16.338  153.346   22.871  173.796   23.348   12.247   0.9338   13.050   0.8946 -0.8028326 1.293151 
1 1 1   34    7    3 o   10.761   0.7048  118.641   15.094  103.543   20.900  135.099   21.821   10.033   1.0415   11.488   0.9498 -1.454255 1.409558 
1 1 1   34    7    4 o   11.796   0.6831  142.612   15.999  166.152   23.109  120.942   22.173   12.748   0.9064   10.844   1.0223 1.904076 1.366259 
1 1 1   34    7    5 o   17.666   0.5787  318.079   20.446  320.760   28.847  315.373   28.983   17.743   0.8129   17.589   0.8239 0.1540318 1.157390 
1 1 1   34    7    6 o   4.6353   1.0057   17.798   12.601   42.348   17.809  -6.8127   17.832   6.1976   1.4607   3.0731   1.3828 3.124455 2.011430 
1 1 1   34    7    7 o   8.9956   0.8688   87.732   14.521  116.082   20.561   59.516   20.512   10.620   0.9680   7.3714   1.4430 3.248478 1.737596 
1 1 1   34    7    8 o   9.2776   0.8141   90.381   14.981   99.575   20.732   80.335   21.672   9.8047   1.0573   8.7505   1.2383 1.054154 1.628275 
1 1 1   34    7    9 o   10.278   0.7428  109.516   15.265  112.415   21.567  106.605   21.609   10.420   1.0349   10.136   1.0659 0.2833729 1.485635 
1 1 1   34    7   10 o   4.9417   1.1025   25.788   12.746   15.006   17.988   36.658   18.063   4.1613   1.5752   5.7220   1.5430 -1.560760 2.205028 
1 1 1   34    7   11 o   4.5131   1.0701   18.759   12.604   34.508   17.870   3.1673   17.781   5.5451   1.5507   3.4811   1.4749 2.063966 2.140144 
1 1 1   34    7   12 o   2.8781   0.9064  -8.8225   11.223   4.8959   15.913 -22.4007   15.832   3.4094   1.4165   2.3469   1.1313 1.062523 1.812836 
1 1 1   34    7   13 o   4.0921   1.0505   12.639   12.504   28.195   17.298  -4.3832   18.095   5.0270   1.5587   3.1572   1.4088 1.869807 2.101076 
1 1 1   34    7   14 o   4.3915   1.0589   18.727   12.157   4.9544   17.524   31.504   16.879   3.5169   1.4757   5.2662   1.5188 -1.749299 2.117707 
1 1 1   34    7   15 o   4.7406   1.0817   24.517   12.342   13.215   17.704   35.205   17.216   3.9586   1.5458   5.5226   1.5136 -1.564041 2.163474 
1 1 1   34    7   16 o   3.2548   0.9731   0.5940   11.507   12.270   16.508 -10.4410   16.048   3.8118   1.4915   2.6977   1.2502 1.114077 1.946208 
1 1 1   34    7   17 o   2.4111   0.8173 -19.7620   11.347 -23.8316   16.138 -15.7827   15.958   2.3111   1.1209   2.5111   1.1897 -0.2000513 1.634561 
1 1 1   34    7   18 o   9.3002   0.7722   92.931   14.347   95.769   20.056   89.956   20.533   9.4645   1.0595   9.1360   1.1237 0.3285389 1.544489 
1 1 1   34    7   19 f   5.3909   1.1104   35.070   12.902   28.057   18.346   41.932   18.148   4.8644   1.6151   5.9175   1.5242 -1.053102 2.220714 
1 1 1   34    7   20 o   5.0969   1.1899   32.261   14.135   34.715   18.723   29.006   21.556   5.3020   1.6179   4.8918   1.7452 0.4101677 2.379784 
1 1 1   34    7   21 o   3.6158   1.0884   6.9675   13.829   10.646   20.024   3.6129   19.122   3.8022   1.5851   3.4293   1.4920 0.3729374 2.176871 
1 1 1   34    7   22 o   4.4732   1.0336   13.275   14.160   50.640   20.661 -19.8172   19.444   6.2923   1.6290   2.6541   1.2728 3.638203 2.067271 
1 1 1   34    8    0 o   14.726   0.7361  211.470   20.681  261.476   36.347  187.532   25.148   15.906   1.1426   13.545   0.9283 2.360624 1.472154 
1 1 1   34    8    1 o   7.5010   1.1031   62.670   15.560   54.724   26.190   67.006   19.345   6.9667   1.8489   8.0352   1.2038 -1.068487 2.206268 
1 1 1   34    8    2 o   10.800   0.6947  120.106   14.879  138.798   21.169  101.854   20.918   11.654   0.9082   9.9466   1.0515 1.707096 1.389444 
1 1 1   34    8    3 o   4.8693   1.1024   23.913   12.826   36.051   18.264   12.102   18.016   5.7180   1.5557   4.0206   1.5623 1.697424 2.204763 
1 1 1   34    8    4 o   11.632   0.7004  141.419   15.906  173.826   22.337  108.078   22.656   13.047   0.8560   10.216   1.1088 2.830753 1.400821 
1 1 1   34    8    5 o   6.6692   1.0282   48.922   13.343   43.700   18.748   54.281   18.993   6.2814   1.5108   7.0571   1.3952 -0.7757010 2.056476 
1 1 1   34    8    6 o   4.5372   1.0634   18.692   12.478   3.0470   17.517   34.806   17.778   3.4734   1.4674   5.6010   1.5394 -2.127563 2.126756 
1 1 1   34    8    7 o   7.7312   0.9561   64.913   14.108   45.674   19.635   85.445   20.284   6.3985   1.5506   9.0638   1.1190 -2.665324 1.912152 
1 1 1   34    8    8 o   6.6946   1.0108   49.365   13.449   63.723   18.994   34.930   19.045   7.7947   1.2184   5.5945   1.6133 2.200185 2.021698 
1 1 1   34    8    9 o   4.3858   0.9588   12.070   12.396 -18.1663   17.663   41.416   17.402   2.6631   1.2587   6.1084   1.4467 -3.445262 1.917649 
1 1 1   34    8   10 o   4.2839   1.0043   12.589   12.190  -9.1848   16.875   36.353   17.629   2.8732   1.3134   5.6947   1.5196 -2.821512 2.008517 
1 1 1   34    8   11 o   7.2931   0.9512   57.406   13.555   50.636   18.604   65.069   19.792   6.7538   1.4222   7.8325   1.2634 -1.078639 1.902375 
1 1 1   34    8   12 o   5.3500   1.1130   32.253   12.772   28.148   17.984   36.431   18.143   5.0341   1.5936   5.6658   1.5543 -0.6317101 2.226081 
1 1 1   34    8   13 o   6.1108   1.0280   42.748   12.640   30.151   18.104   54.728   17.655   5.1674   1.5934   7.0542   1.2993 -1.886802 2.055963 
1 1 1   34    8   14 o   3.4824   1.0294   3.9844   12.291  -3.6066   17.306   11.711   17.459   3.0968   1.3801   3.8680   1.5276 -0.7712226 2.058700 
1 1 1   34    8   15 o   5.0503   1.0181   26.069   12.780   2.9976   17.684   51.290   18.490   3.3980   1.4562   6.7026   1.4233 -3.304574 2.036252 
1 1 1   34    8   16 o   8.6771   0.8268   81.019   14.263   70.042   19.719   93.066   20.657   8.0294   1.2279   9.3248   1.1076 -1.295422 1.653661 
1 1 1   34    8   17 o   3.7514   1.0246   9.7524   11.750   22.033   16.625  -2.5071   16.610   4.4571   1.5371   3.0458   1.3551 1.411329 2.049139 
1 1 1   34    8   18 o   4.2742   1.1029   19.367   12.322   22.620   17.434   16.121   17.418   4.4902   1.5726   4.0581   1.5466 0.4321179 2.205702 
1 1 1   34    8   19 o   2.3815   0.8089 -19.7725   11.197 -25.1033   15.435 -13.8512   16.268   2.1891   1.0694   2.5740   1.2140 -0.3848536 1.617785 
1 1 1   34    8   20 o   4.2318   1.1480   17.437   13.964   8.4998   19.003   27.929   20.590   3.6582   1.5360   4.8055   1.7066 -1.147253 2.296012 
1 1 1   34    8   21 o   5.6602   1.1001   39.232   14.588   64.438   20.851   15.065   20.417   7.3031   1.4783   4.0173   1.6295 3.285747 2.200150 
1 1 1   34    8   22 o   2.6713   0.8982 -16.1818   13.068 -12.4867   18.967 -19.5204   18.029   2.8063   1.3196   2.5363   1.2188 0.2699411 1.796319 
1 1 1   34    9    0 o   7.5176   1.1214   74.032   16.146   27.837   28.705   95.412   19.528   5.3990   2.0008   9.6363   1.0133 -4.237320 2.242744 
1 1 1   34    9    1 o   5.2037   1.2102   29.419   14.499   18.796   26.240   34.089   17.397   4.8375   1.8839   5.5698   1.5195 -0.7322526 2.420317 
1 1 1   34    9    2 o   6.8387   0.9614   50.737   12.828   58.616   17.701   42.022   18.617   7.5095   1.1786   6.1679   1.5191 1.341564 1.922714 
1 1 1   34    9    3 o   7.1142   0.9604   54.647   13.313   62.402   18.623   46.541   19.040   7.7354   1.2037   6.4930   1.4969 1.242435 1.920835 
1 1 1   34    9    4 f   9.3381   0.7930   91.489   14.424   67.566   20.149  116.640   20.659   8.0286   1.2548   10.648   0.9701 -2.619047 1.586087 
1 1 1   34    9    5 o   9.9394   0.7533  103.065   14.795  120.595   20.895   85.443   20.951   10.824   0.9652   9.0548   1.1569 1.769240 1.506658 
1 1 1   34    9    6 o   8.7756   0.8127   80.484   14.204   88.382   20.050   72.527   20.125   9.2280   1.0863   8.3232   1.2089 0.9047518 1.625321 
1 1 1   34    9    7 o   6.5306   1.0415   47.324   13.309   41.532   18.767   53.185   18.878   6.0975   1.5388   6.9637   1.4039 -0.8662186 2.083014 
1 1 1   34    9    8 o   9.0516   0.7884   85.435   14.267   87.714   20.163   83.149   20.191   9.1779   1.0985   8.9252   1.1311 0.2526693 1.576737 
1 1 1   34    9    9 o   4.6761   0.9345   16.695   12.333 -14.9464   17.476   48.085   17.407   2.7379   1.2808   6.6142   1.3612 -3.876323 1.869060 
1 1 1   34    9   10 o   3.7890   1.0031   5.7385   12.072 -14.2645   17.051   25.842   17.093   2.7122   1.2676   4.8657   1.5551 -2.153511 2.006265 
1 1 1   34    9   11 o   5.2098   1.0750   29.684   12.654   43.636   17.992   16.028   17.801   6.2309   1.4679   4.1886   1.5709 2.042387 2.150025 
1 1 1   34    9   12 o   2.6688   0.8471 -21.9525   10.947 -49.1090   15.090   8.2105   15.904   1.7552   0.8872   3.5823   1.4434 -1.827122 1.694258 
1 1 1   34    9   13 o   3.2144   0.9716   0.6091   11.427  -7.5840   16.513   8.1388   15.830   2.8703   1.3071   3.5585   1.4379 -0.6882379 1.943169 
1 1 1   34    9   14 o   4.2644   0.9913   12.130   12.321 -12.5188   17.067   38.960   17.805   2.7354   1.2750   5.7934   1.5183 -3.057950 1.982645 
1 1 1   34    9   15 o   6.3460   1.0523   46.775   13.113   46.551   18.121   47.022   18.998   6.3458   1.4583   6.3461   1.5174 -0.2408028E-03 2.104575 
1 1 1   34    9   16 o   3.8678   0.9346   3.2838   11.777 -26.2698   16.379   34.909   16.944   2.2772   1.1100   5.4583   1.5040 -3.181080 1.869253 
1 1 1   34    9   17 o   3.6727   1.0241   8.9242   11.813   19.762   16.485  -2.5148   16.936   4.2790   1.5262   3.0665   1.3661 1.212420 2.048286 
1 1 1   34    9   18 o   4.7669   1.0551   25.794   12.537   41.053   17.169   8.3648   18.350   5.8844   1.4646   3.6494   1.5191 2.234982 2.110148 
1 1 1   34    9   19 o   3.8701   1.0212   12.196   11.716   26.755   16.672  -2.0089   16.468   4.7296   1.5382   3.0105   1.3436 1.719142 2.042378 
1 1 1   34    9   20 o   5.1513   0.9850   28.214   13.301  -2.8636   18.665   60.287   18.961   3.1364   1.4127   7.1662   1.3729 -4.029849 1.969928 
1 1 1   34    9   21 o   2.9907   0.9555  -7.7958   12.721   7.6586   18.522 -21.5928   17.501   3.5383   1.5026   2.4432   1.1806 1.095198 1.910967 
1 1 1   34   10    0 o   10.542   0.9013  119.070   17.467  108.670   30.722  124.037   21.233   10.093   1.5220   10.990   0.9660 -0.8974438 1.802654 
1 1 1   34   10    1 o   7.9083   1.0611   61.430   15.852   94.580   27.665   45.226   19.343   9.4289   1.4670   6.3877   1.5335 3.041139 2.122207 
1 1 1   34   10    2 o   10.821   0.6937  121.051   14.929  133.796   20.945  107.891   21.284   11.422   0.9169   10.220   1.0413 1.202061 1.387450 
1 1 1   34   10    3 o   10.118   0.7305  105.915   14.693   91.747   20.536  120.774   21.030   9.4051   1.0918   10.832   0.9708 -1.426455 1.460955 
1 1 1   34   10    4 o   9.1673   0.7844   88.094   14.219  100.718   19.856   74.806   20.371   9.8784   1.0050   8.4562   1.2045 1.422292 1.568726 
1 1 1   34   10    5 o   11.307   0.6854  131.742   15.493  126.651   21.799  136.938   22.023   11.082   0.9835   11.533   0.9548 -0.4513512 1.370761 
1 1 1   34   10    6 o   6.4698   1.0327   46.460   13.132   36.971   18.403   56.304   18.743   5.7509   1.5603   7.1886   1.3533 -1.437699 2.065458 
1 1 1   34   10    7 o   4.1641   1.0959   15.621   12.214   16.957   17.294   14.292   17.254   4.2522   1.5569   4.0761   1.5427 0.1760087 2.191777 
1 1 1   34   10    8 o   4.6754   1.0760   22.677   12.361   33.612   16.832   9.8784   18.210   5.4857   1.4938   3.8651   1.5491 1.620513 2.152009 
1 1 1   34   10    9 o   4.9758   1.1224   27.175   12.600   26.244   17.883   28.092   17.757   4.9077   1.5929   5.0439   1.5818 -0.1361456 2.244871 
1 1 1   34   10   10 o   7.5995   0.9241   63.145   13.509   75.791   19.057   50.374   19.151   8.4949   1.1217   6.7040   1.4689 1.790930 1.848213 
1 1 1   34   10   11 o   7.2719   0.9592   59.493   13.356   83.213   18.991   36.277   18.788   8.9101   1.0657   5.6336   1.5952 3.276512 1.918458 
1 1 1   34   10   12 o   6.1440   1.0691   43.105   13.097   37.538   18.281   48.976   18.774   5.7144   1.5571   6.5736   1.4654 -0.8592100 2.138216 
1 1 1   34   10   13 o   3.3123   0.9921   1.9259   11.772   10.303   16.439  -6.8899   16.864   3.7078   1.4766   2.9168   1.3254 0.7909405 1.984193 
1 1 1   34   10   14 o   3.8634   1.0566   12.010   12.096   20.259   16.730   2.9745   17.509   4.3500   1.5390   3.3767   1.4481 0.9733210 2.113182 
1 1 1   34   10   15 o   4.3918   1.0079   17.842   12.217   38.002   16.876  -4.3594   17.710   5.7122   1.4690   3.0713   1.3804 2.640929 2.015787 
1 1 1   34   10   16 o   4.1123   1.0793   16.722   12.029   22.209   16.886   11.067   17.141   4.4689   1.5486   3.7558   1.5037 0.7130690 2.158563 
1 1 1   34   10   17 o   3.8510   1.0624   13.069   11.945   8.6215   16.906   17.502   16.879   3.5838   1.4716   4.1183   1.5326 -0.5344634 2.124777 
1 1 1   34   10   18 o   3.9129   0.9972   11.670   11.784   30.010   16.382  -7.9944   16.963   4.9972   1.5109   2.8286   1.3018 2.168552 1.994311 
1 1 1   34   10   19 o   4.5863   1.1422   25.042   13.077   27.825   16.881   20.866   20.678   4.7962   1.5467   4.3765   1.6811 0.4197121 2.284381 
1 1 1   34   10   20 o   4.6990   1.1306   26.798   13.566   37.573   18.381   13.908   20.104   5.4585   1.5881   3.9395   1.6098 1.519001 2.261245 
1 1 1   34   10   21 o   4.8669   1.1306   28.602   13.696   13.958   19.008   44.414   19.752   3.8658   1.5708   5.8679   1.6266 -2.002036 2.261251 
1 1 1   34   11    0 o   3.6384   1.0901  -5.4887   13.623   18.585   23.873 -17.1121   16.588   4.6858   1.8046   2.5909   1.2232 2.094903 2.180101 
1 1 1   34   11    1 f   22.970   0.6786  533.914   29.427  570.263   51.513  516.307   35.853   23.440   1.0988   22.499   0.7968 0.9408302 1.357292 
1 1 1   34   11    2 o   12.195   0.6528  153.232   15.738  125.227   21.944  182.893   22.583   11.018   0.9958   13.373   0.8443 -2.354969 1.305601 
1 1 1   34   11    3 o   7.9085   0.8611   65.528   13.618   67.179   19.370   63.914   19.151   8.0096   1.2091   7.8074   1.2265 0.2021427 1.722289 
1 1 1   34   11    4 o   4.2157   1.0887   16.412   12.054   20.093   16.775   12.482   17.334   4.4562   1.5436   3.9752   1.5359 0.4810145 2.177483 
1 1 1   34   11    5 o   9.7561   0.7433   98.747   14.502   96.971   20.457  100.541   20.563   9.6656   1.0582   9.8467   1.0441 -0.1810970 1.486636 
1 1 1   34   11    6 o   14.975   0.6042  230.003   18.095  229.908   25.487  230.100   25.695   14.973   0.8511   14.977   0.8578 -0.3319740E-02 1.208384 
1 1 1   34   11    7 f   10.180   0.7362  108.187   14.852   91.533   20.908  125.153   21.102   9.3564   1.1173   11.004   0.9588 -1.647609 1.472317 
1 1 1   34   11    8 o   4.0168   0.9964   11.429   11.647   29.181   16.173  -7.6978   16.787   5.1191   1.4897   2.9145   1.3236 2.204594 1.992759 
1 1 1   34   11    9 o   9.1551   0.7866   87.934   14.384   94.168   20.608   82.012   20.087   9.4812   1.0868   8.8290   1.1375 0.6521978 1.573251 
1 1 1   34   11   10 o   5.8408   1.0785   38.806   12.778   43.076   18.166   34.625   17.977   6.1668   1.4896   5.5148   1.5600 0.6520319 2.156981 
1 1 1   34   11   11 o   3.8783   1.0695   11.521   12.173   5.6622   17.040   17.626   17.396   3.5127   1.4631   4.2440   1.5603 -0.7313149 2.139002 
1 1 1   34   11   12 o   3.6440   1.0246   6.4045   11.976   19.720   17.312  -5.8170   16.586   4.3551   1.5629   2.9330   1.3254 1.422159 2.049226 
1 1 1   34   11   13 o   4.7828   1.0650   25.129   12.128   12.828   17.065   37.682   17.239   3.8772   1.5166   5.6883   1.4955 -1.811163 2.129962 
1 1 1   34   11   14 o   3.9789   1.0386   12.827   11.909  -0.4937   16.708   26.582   16.979   3.1477   1.3814   4.8102   1.5512 -1.662536 2.077152 
1 1 1   34   11   15 o   5.3751   1.1035   34.235   12.580   36.101   17.502   32.241   18.096   5.5298   1.5305   5.2204   1.5901 0.3093882 2.206974 
1 1 1   34   11   16 o   3.6454   1.0332   9.6742   11.629   4.2280   16.241   15.405   16.660   3.3113   1.4067   3.9794   1.5136 -0.6680868 2.066319 
1 1 1   34   11   17 o   2.8223   0.9034  -6.8996   11.268 -16.0756   15.939   2.2680   15.932   2.4753   1.1775   3.1693   1.3704 -0.6939864 1.806768 
1 1 1   34   11   18 o   4.4783   1.0915   23.277   12.017   28.236   16.915   18.222   17.077   4.8339   1.5472   4.1227   1.5402 0.7111592 2.183071 
1 1 1   34   11   19 o   3.9425   1.0869   14.141   12.514   7.0443   16.665   23.315   18.948   3.4236   1.4380   4.4614   1.6302 -1.037714 2.173801 
1 1 1   34   11   20 o   3.9146   1.1003   13.804   13.263   4.9191   18.316   23.599   19.231   3.3946   1.4686   4.4347   1.6388 -1.040134 2.200541 
1 1 1   34   12    0 o   16.615   0.7354  293.364   22.475  264.418   39.423  307.303   27.357   15.872   1.2419   17.358   0.7880 -1.485392 1.470796 
1 1 1   34   12    1 f   12.755   0.7915  169.548   18.810  168.565   33.122  170.015   22.853   12.635   1.3107   12.875   0.8875 -0.2400627 1.582907 
1 1 1   34   12    2 o   6.5816   1.0693   38.230   14.900   86.972   26.004   14.408   18.180   9.0209   1.4413   4.1424   1.5798 4.878420 2.138517 
1 1 1   34   12    3 o   5.5207   1.2240   29.147   14.686   51.016   25.788   18.651   17.866   6.6471   1.8643   4.3944   1.5864 2.252701 2.447948 
1 1 1   34   12    4 o   3.7673   1.0775   5.1242   13.003   18.362   19.807  -4.9025   17.238   4.4568   1.6599   3.0778   1.3741 1.378948 2.154917 
1 1 1   34   12    5 o   5.9373   1.1097   40.979   13.806   27.370   21.153   51.079   18.222   5.0635   1.7344   6.8111   1.3848 -1.747654 2.219462 
1 1 1   34   12    6 o   10.736   0.7361  118.317   15.682  133.296   24.089  107.299   20.659   11.308   1.0651   10.164   1.0163 1.143919 1.472162 
1 1 1   34   12    7 o   7.4284   0.9110   59.533   13.072   47.384   18.035   72.979   18.973   6.5224   1.4226   8.3345   1.1382 -1.812177 1.821914 
1 1 1   34   12    8 o   4.7502   1.0298   22.639   12.157   40.546   17.199   4.7538   17.188   6.0051   1.4487   3.4954   1.4638 2.509655 2.059509 
1 1 1   34   12    9 o   4.7562   1.0175   22.552   12.131   41.976   17.186   3.2609   17.127   6.1052   1.4322   3.4071   1.4458 2.698156 2.035057 
1 1 1   34   12   10 o   7.3531   0.9510   61.375   13.299   37.726   18.822   84.954   18.794   5.7149   1.5891   8.9912   1.0451 -3.276264 1.902014 
1 1 1   34   12   11 o   7.6624   0.9274   65.653   13.610   78.655   18.991   51.922   19.516   8.6015   1.1039   6.7232   1.4905 1.878318 1.854757 
1 1 1   34   12   12 o   4.7484   1.0933   25.332   12.486   34.409   17.105   14.979   18.267   5.4303   1.5167   4.0665   1.5751 1.363727 2.186633 
1 1 1   34   12   13 o   3.9232   1.0331   12.068   11.800  -0.9313   16.531   25.576   16.850   3.1129   1.3699   4.7335   1.5467 -1.620616 2.066162 
1 1 1   34   12   14 o   3.7456   0.9289   4.0953   11.608   31.111   15.942 -26.3860   16.934   5.1637   1.4720   2.3276   1.1333 2.836117 1.857710 
1 1 1   34   12   15 o   2.6953   0.8733  -7.8603   10.675  -3.5311   15.446 -11.8191   14.771   2.8860   1.2937   2.5046   1.1735 0.3813930 1.746662 
1 1 1   34   12   16 o   3.6550   1.0135   9.0237   11.554   21.107   16.532  -2.5127   16.154   4.3347   1.5303   2.9754   1.3292 1.359266 2.026935 
1 1 1   34   12   17 o   5.7002   1.0419   39.114   12.495   25.017   17.424   54.039   17.928   4.5978   1.5742   6.8026   1.3652 -2.204813 2.083702 
1 1 1   34   12   18 o   3.8569   1.0686   14.364   11.996   14.629   16.618   14.075   17.334   3.8587   1.5002   3.8552   1.5222 0.3504515E-02 2.137200 
1 1 1   34   12   19 o   3.7132   1.0631   12.175   12.358   15.637   16.108   7.2207   19.267   3.8664   1.4841   3.5600   1.5227 0.3064339 2.126248 
1 1 1   34   13    0 o   5.6799   1.1066   39.368   14.298   11.521   25.051   52.822   17.413   4.3822   1.7945   6.9775   1.2955 -2.595223 2.213278 
1 1 1   34   13    1 o   8.7776   1.0153   84.386   15.996   81.122   28.249   85.926   19.406   8.4624   1.7276   9.0928   1.0671 -0.6304111 2.030563 
1 1 1   34   13    2 o   16.483   0.7120  277.887   22.045  291.834   38.785  271.230   26.794   16.690   1.1619   16.276   0.8231 0.4145985 1.423921 
1 1 1   34   13    3 o   3.2037   1.0247  -8.9034   12.999   1.1365   23.201 -13.4977   15.694   3.8077   1.6500   2.5997   1.2154 1.208022 2.049330 
1 1 1   34   13    4 o   5.7757   1.1623   29.680   14.365   65.152   25.701   13.564   17.324   7.5302   1.7413   4.0212   1.5401 3.508969 2.324653 
1 1 1   34   13    5 o   17.618   0.7062  317.677   23.385  336.416   41.167  308.749   28.415   17.889   1.1506   17.348   0.8190 0.5416470 1.412317 
1 1 1   34   13    6 o   8.5740   0.9979   74.172   16.114  105.060   27.998   58.873   19.704   9.8572   1.4202   7.2908   1.4022 2.566427 1.995789 
1 1 1   34   13    7 o   6.2201   1.1867   43.476   14.302   48.161   25.757   41.388   17.198   6.3752   1.8870   6.0650   1.4394 0.3102474 2.373320 
1 1 1   34   13    8 o   7.7859   1.1285   66.631   16.119   74.026   29.093   63.356   19.363   7.8791   1.8736   7.6926   1.2585 0.1864243 2.257071 
1 1 1   34   13    9 o   9.4677   0.9323   96.115   16.521  100.097   29.064   94.214   20.081   9.4826   1.5325   9.4528   1.0622 0.2982807E-01 1.864589 
1 1 1   34   13   10 o   9.9950   0.7709  108.120   14.762   73.819   20.696  143.638   21.060   8.2537   1.2538   11.736   0.8972 -3.482615 1.541738 
1 1 1   34   13   11 o   6.2160   1.0620   45.681   13.250   34.954   19.233   55.372   18.280   5.4341   1.6357   6.9979   1.3551 -1.563858 2.124089 
1 1 1   34   13   12 o   4.4022   1.0568   19.120   12.549   1.7206   18.283   34.619   17.255   3.3720   1.4630   5.4323   1.5254 -2.060297 2.113611 
1 1 1   34   13   13 o   9.2247   0.7772   91.431   14.301   93.728   19.702   88.873   20.791   9.3743   1.0508   9.0751   1.1455 0.2991943 1.554482 
1 1 1   34   13   14 o   5.4036   1.0662   34.735   12.294   25.338   17.579   43.731   17.200   4.6865   1.5813   6.1208   1.4307 -1.434315 2.132461 
1 1 1   34   13   15 o   5.7581   0.9939   39.032   12.821   16.426   18.266   60.984   18.000   4.0810   1.5767   7.4351   1.2105 -3.354034 1.987747 
1 1 1   34   13   16 o   5.8481   1.0556   41.539   12.586   32.622   17.864   50.328   17.734   5.1590   1.5815   6.5372   1.3987 -1.378277 2.111247 
1 1 1   34   13   17 o   4.6598   0.9476   21.081   12.119   49.219   17.117  -7.2017   17.161   6.4629   1.3670   2.8567   1.3127 3.606189 1.895196 
1 1 1   34   13   18 o   6.0166   1.0809   45.544   13.149   38.640   19.189   51.656   18.054   5.4913   1.6296   6.5419   1.4206 -1.050684 2.161841 
1 1 1   34   14    0 o   5.4703   1.1812   25.198   13.877   57.760   25.999   12.225   16.410   7.0538   1.8280   3.8868   1.4964 3.167029 2.362347 
1 1 1   34   14    1 o   5.0047   1.1801   21.147   13.662   45.123   24.421   10.224   16.483   6.2446   1.8344   3.7648   1.4851 2.479796 2.360174 
1 1 1   34   14    2 o   7.5713   0.9520   63.689   13.694   53.281   20.908   71.508   18.122   6.8728   1.5572   8.2698   1.0957 -1.396983 1.904015 
1 1 1   34   14    3 o   7.3786   0.9923   64.146   13.811   38.076   20.988   84.058   18.342   5.7702   1.7022   8.9870   1.0205 -3.216846 1.984632 
1 1 1   34   14    4 o   7.5826   0.9894   64.494   14.306   53.982   21.852   72.378   18.925   6.8732   1.6167   8.2920   1.1412 -1.418754 1.978896 
1 1 1   34   14    5 o   5.7522   1.1539   38.036   13.883   36.238   20.567   39.542   18.817   5.6201   1.6915   5.8842   1.5699 -0.2641568 2.307729 
1 1 1   34   14    6 o   2.9173   0.9246  -6.4046   11.494 -16.0144   17.025   1.6435   15.580   2.6411   1.2445   3.1935   1.3676 -0.5523195 1.849111 
1 1 1   34   14    7 o   6.4402   1.2381   45.795   15.375   59.489   28.005   39.887   18.395   6.9921   1.9363   5.8883   1.5433 1.103837 2.476109 
1 1 1   34   14    8 o   4.7088   1.1506   24.787   13.896   8.3143   24.481   32.619   16.879   4.0969   1.7330   5.3207   1.5139 -1.223819 2.301116 
1 1 1   34   14    9 o   14.032   0.7590  204.248   20.198  225.837   35.211  193.661   24.658   14.450   1.2184   13.613   0.9057 0.8374033 1.518098 
1 1 1   34   14   10 o   6.2675   1.1254   50.081   15.359   24.653   25.769   64.091   19.128   4.8621   1.8742   7.6730   1.2464 -2.810900 2.250861 
1 1 1   34   14   11 o   4.0026   1.1534   10.001   14.049   20.581   23.710   4.2761   17.441   4.5800   1.7888   3.4253   1.4564 1.154681 2.306722 
1 1 1   34   14   12 o   4.1036   1.1660   14.164   13.948   12.217   25.168   15.027   16.756   4.2311   1.7716   3.9762   1.5166 0.2548678 2.332092 
1 1 1   34   14   13 f   9.0249   1.0635   99.111   16.988   78.815   28.907  109.819   20.996   7.9180   1.8575   10.132   1.0362 -2.213814 2.126922 
1 1 1   34   14   14 o   5.7996   1.2759   41.307   15.095   45.288   30.190   39.980   17.431   5.8251   2.0667   5.7741   1.4969 0.5096388E-01 2.551896 
1 1 1   34   14   15 o   2.5224   0.8534 -17.9240   11.980 -19.7464   18.831 -16.6848   15.528   2.6353   1.2608   2.4095   1.1506 0.2258451 1.706884 
1 1 1   34   14   16 o   4.8046   1.2419   27.414   14.604   28.006   28.123   27.196   17.089   4.8738   1.9343   4.7354   1.5581 0.1384406 2.483815 
1 1 1   34   14   17 o   3.5565   1.0238  -4.0877   12.630   30.063   21.192 -22.9014   15.729   4.8656   1.7310   2.2473   1.0937 2.618385 2.047584 
1 1 1   34   14   18 o   3.7515   1.1020   9.9404   13.117   19.462   22.107   4.7669   16.296   4.2508   1.7056   3.2523   1.3959 0.9984918 2.204050 
1 1 1   34   15    0 o   7.9801   1.0340   70.975   14.910   67.337   26.299   72.698   18.100   7.6260   1.7601   8.3343   1.0859 -0.7083187 2.068091 
1 1 1   34   15    1 o   3.6981   1.0928   6.2861   12.833   5.0299   22.703   6.8759   15.557   3.9100   1.6621   3.4862   1.4193 0.4238062 2.185647 
1 1 1   34   15    2 o   4.8509   1.1189   25.693   12.323   26.065   19.455   25.443   15.924   4.9021   1.6634   4.7997   1.4968 0.1023221 2.237718 
1 1 1   34   15    3 o   9.8597   0.7569  101.534   14.806  105.459   22.557   98.563   19.626   10.001   1.1277   9.7184   1.0097 0.2826815 1.513723 
1 1 1   34   15    4 o   9.2450   0.8297   88.072   15.039  116.813   23.375   67.773   19.644   10.523   1.1107   7.9672   1.2328 2.555589 1.659358 
1 1 1   34   15    5 o   13.032   0.6640  175.853   17.258  191.544   25.586  162.756   23.376   13.560   0.9435   12.504   0.9347 1.055837 1.328099 
1 1 1   34   15    6 o   8.0684   0.8281   69.698   13.340   66.758   19.099   72.498   18.642   7.8838   1.2113   8.2530   1.1294 -0.3691955 1.656114 
1 1 1   34   15    7 o   5.0045   0.8600   22.959   11.892   56.426   16.694 -11.5200   16.944   7.2562   1.1503   2.7527   1.2788 4.503437 1.720077 
1 1 1   34   15    8 o   5.6383   1.0674   37.122   12.277   35.936   17.139   38.372   17.595   5.5478   1.5060   5.7287   1.5131 -0.1808944 2.134873 
1 1 1   34   15    9 o   3.6625   1.0509   9.3634   11.982   8.8384   17.839   9.7948   16.173   3.6885   1.5128   3.6366   1.4590 0.5189395E-01 2.101743 
1 1 1   34   15   10 o   3.5569   1.0174   4.4531   11.968   19.628   17.892  -7.8373   16.102   4.3249   1.5835   2.7888   1.2778 1.536130 2.034801 
1 1 1   34   15   11 o   4.6083   1.1507   23.782   13.122   23.584   20.339   23.923   17.176   4.6262   1.6892   4.5905   1.5629 0.3574419E-01 2.301332 
1 1 1   34   15   12 o   5.3427   1.2096   36.988   14.889   18.048   30.667   42.830   17.031   4.6424   1.9503   6.0430   1.4312 -1.400595 2.419128 
1 1 1   34   15   13 o   2.9438   1.3282  -4.0740   16.578   0.0000   0.0000  -4.0740   16.578  ?   ?    2.9438   1.3282      ?      ? 
1 1 1   34   15   14 o   4.0447   1.5064   17.383   16.311   0.0000   0.0000   17.383   16.311  ?   ?    4.0447   1.5064      ?      ? 
1 1 1   34   15   15 o   3.2041   1.3836   3.1566   16.200   0.0000   0.0000   3.1566   16.200  ?   ?    3.2041   1.3836      ?      ? 
1 1 1   34   15   16 o   2.6204   1.2130  -7.9464   15.046   0.0000   0.0000  -7.9464   15.046  ?   ?    2.6204   1.2130      ?      ? 
1 1 1   34   15   17 o   4.0825   1.5113   18.979   16.370   0.0000   0.0000   18.979   16.370  ?   ?    4.0825   1.5113      ?      ? 
1 1 1   34   16    0 o   7.0537   1.1010   57.277   14.613   51.535   25.489   60.087   17.835   6.5826   1.8560   7.5248   1.1850 -0.9422364 2.202070 
1 1 1   34   16    1 o   8.8967   1.0133   91.815   15.826   75.176   27.590   99.973   19.320   8.0063   1.7701   9.7870   0.9870 -1.780694 2.026653 
1 1 1   34   16    2 o   4.6135   1.1254   22.476   12.447   25.787   19.442   20.177   16.204   4.8506   1.6628   4.3765   1.5170 0.4740915 2.250821 
1 1 1   34   16    3 o   3.6679   1.0551   8.5386   11.987   9.4485   18.718   7.9060   15.607   3.8156   1.5555   3.5202   1.4258 0.2953990 2.110124 
1 1 1   34   16    4 o   2.6120   0.8671 -13.7209   11.448 -21.3629   18.293  -8.8008   14.678   2.5975   1.2427   2.6265   1.2096 -0.2903628E-01 1.734162 
1 1 1   34   16    5 o   4.5480   1.1715   21.190   13.534   26.412   21.806   17.918   17.261   4.8818   1.7538   4.2142   1.5535 0.6676431 2.342942 
1 1 1   34   16    6 o   5.0995   1.1012   29.960   12.219   33.837   18.369   26.883   16.363   5.3610   1.5952   4.8380   1.5187 0.5229807 2.202469 
1 1 1   34   16    7 o   5.8043   1.0595   38.922   12.662   51.470   18.533   27.939   17.339   6.6935   1.4280   4.9150   1.5657 1.778467 2.119098 
1 1 1   34   16    8 o   2.6276   0.8843 -17.4289   12.069 -14.7161   20.107 -18.9567   15.090   2.9272   1.3708   2.3279   1.1177 0.5993052 1.768669 
1 1 1   34   16    9 o   7.8374   1.0346   61.668   15.234  111.581   26.867   38.016   18.495   10.027   1.3397   5.6475   1.5770 4.379835 2.069236 
1 1 1   34   16   10 o   10.092   0.8654  111.209   16.610  113.033   28.124  110.233   20.583   10.014   1.4042   10.169   1.0121 -0.1544800 1.730888 
1 1 1   34   16   11 o   7.9293   1.1291   68.438   16.064   96.800   30.235   57.283   18.962   8.8385   1.7721   7.0202   1.3996 1.818316 2.258176 
1 1 1   34   16   12 o   4.6750   1.2397   23.163   14.375   32.212   27.428   19.736   16.879   5.1205   1.9434   4.2295   1.5397 0.8909659 2.479387 
1 1 1   34   16   13 o   4.9022   1.2500   27.681   14.504   34.663   27.589   25.015   17.050   5.2157   1.9558   4.5886   1.5572 0.6270413 2.500058 
1 1 1   34   16   14 o   3.4905   1.0396   7.2670   12.426   2.9303   19.045   10.482   16.398   3.3865   1.4808   3.5945   1.4596 -0.2080221 2.079227 
1 1 1   34   16   15 o   3.1784   0.9888   1.6565   12.144  -2.4146   18.999   4.4688   15.791   3.1461   1.4204   3.2107   1.3760 -0.6461525E-01 1.977621 
1 1 1   34   17    0 o   13.299   0.8137  179.684   19.409  210.441   37.815  168.683   22.615   13.864   1.3638   12.734   0.8879 1.129810 1.627368 
1 1 1   34   17    1 o   3.0788   0.9911  -5.9116   12.851 -33.8098   27.082   2.1958   14.599   3.0487   1.4721   3.1089   1.3275 -0.6023979E-01 1.982264 
1 1 1   34   17    2 o   4.5864   0.9058   21.984   12.294 -24.1587   21.224   45.283   15.081   2.7861   1.3344   6.3867   1.2252 -3.600693 1.811574 
1 1 1   34   17    3 o   4.6790   1.2449   22.582   14.274   18.636   30.946   23.648   16.087   4.7708   1.9782   4.5871   1.5119 0.1837277 2.489767 
1 1 1   34   17    4 o   6.1249   1.2822   44.823   15.154   46.081   32.447   44.472   17.138   6.0269   2.1421   6.2229   1.4097 -0.1960311 2.564350 
1 1 1   34   17    5 o   6.9972   1.3160   50.393   15.598   83.243   36.091   42.848   17.297   7.9104   2.2009   6.0840   1.4433 1.826438 2.631901 
1 1 1   34   17    6 o   6.4723   1.1303   49.864   14.124   49.060   23.856   50.298   17.527   6.3025   1.8020   6.6422   1.3650 -0.3396873 2.260647 
1 1 1   34   17    7 o   4.1723   1.1389   16.217   13.034   19.081   21.841   14.633   16.244   4.4179   1.7192   3.9268   1.4943 0.4910705 2.277873 
1 1 1   34   17    8 o   11.033   0.8201  131.663   17.103  133.711   29.334  130.609   21.052   10.953   1.3391   11.114   0.9471 -0.1616640 1.640203 
1 1 1   34   17    9 o   5.2470   1.0033   32.505   12.487   9.2584   18.299   52.759   17.081   3.6943   1.5256   6.7997   1.3035 -3.105427 2.006613 
1 1 1   34   17   10 o   5.9370   1.0531   41.370   12.870   58.850   19.256   27.258   17.302   7.0946   1.4068   4.7793   1.5676 2.315311 2.106233 
1 1 1   34   17   11 o   5.1756   1.1433   32.900   13.020   33.958   20.167   32.144   17.050   5.2143   1.6915   5.1369   1.5387 0.7733679E-01 2.286653 
1 1 1   34   17   12 o   5.8776   1.0941   44.510   13.556   29.816   21.226   54.633   17.617   4.9102   1.7339   6.8450   1.3348 -1.934792 2.188188 
1 1 1   34   17   13 o   4.3128   1.1310   21.271   12.806   21.904   20.313   20.854   16.498   4.3811   1.6701   4.2445   1.5255 0.1366706 2.261950 
1 1 1   34   17   14 o   3.1179   0.9632   0.2217   11.996 -13.4962   18.799   9.6450   15.581   2.7654   1.3045   3.4704   1.4175 -0.7050095 1.926390 
1 1 1   34   18    0 o   4.2706   1.6543   17.146   20.153   0.0000   0.0000   17.146   20.153  ?   ?    4.2706   1.6543      ?      ? 
1 1 1   34   18    1 o   6.3126   1.4891   46.379   18.496   0.0000   0.0000   46.379   18.496  ?   ?    6.3126   1.4891      ?      ? 
1 1 1   34   18    2 o   4.0998   1.1837   12.652   15.539 -14.9106   32.345   20.922   17.718   3.7865   1.7617   4.4130   1.5814 -0.6265452 2.367331 
1 1 1   34   18    3 o   3.1337   1.0550 -16.1257   15.143 -20.8564   31.582 -14.7134   17.256   3.5980   1.6953   2.6695   1.2563 0.9285774 2.110051 
1 1 1   34   18    4 o   5.3642   1.2598   19.363   15.855   70.443   31.290   1.7173   18.390   7.3573   2.0500   3.3710   1.4649 3.986303 2.519660 
1 1 1   34   18    5 o   3.0439   0.9766  -6.7123   12.045   1.7249   21.041 -10.8246   14.689   3.5538   1.5552   2.5340   1.1817 1.019774 1.953208 
1 1 1   34   18    6 o   3.6457   1.0066   7.9588   11.559   21.729   16.560  -5.1234   16.141   4.4084   1.5333   2.8831   1.3048 1.525359 2.013301 
1 1 1   34   18    7 o   5.2561   1.0063   30.505   12.170   53.871   18.051   11.035   16.478   6.8271   1.3697   3.6851   1.4747 3.142024 2.012647 
1 1 1   34   18    8 o   2.8433   0.9039  -7.1857   11.115   5.1206   16.375 -17.6993   15.135   3.3403   1.4154   2.3462   1.1246 0.9940596 1.807721 
1 1 1   34   18    9 o   5.9332   1.0746   42.574   12.695   43.900   19.610   41.617   16.657   5.9539   1.6087   5.9126   1.4253 0.4125166E-01 2.149276 
1 1 1   34   18   10 o   3.5809   1.0297   9.4605   11.763   3.8269   16.911   14.742   16.373   3.2955   1.4184   3.8664   1.4930 -0.5709355 2.059349 
1 1 1   34   18   11 o   6.5500   1.0718   53.757   13.678   45.801   21.522   59.148   17.716   5.9538   1.7144   7.1462   1.2869 -1.192411 2.143680 
1 1 1   34   18   12 o   3.8759   1.0857   14.885   12.374   12.657   20.055   16.255   15.725   3.8567   1.5953   3.8951   1.4731 -0.3842092E-01 2.171394 
1 1 1   34   18   13 o   3.3275   1.0011   4.1630   12.310  -8.1865   18.696   13.614   16.356   2.9163   1.3508   3.7387   1.4779 -0.8223386 2.002197 
1 1 1   34   19    0 f   3.9697   1.1815   9.5548   15.667  -2.2521   28.494   14.671   18.756   3.8903   1.7495   4.0491   1.5883 -0.1587131 2.362967 
1 1 1   34   19    1 o   4.7912   1.2860   23.231   16.405   33.040   27.577   17.859   20.409   5.2873   1.9608   4.2952   1.6646 0.9920936 2.572034 
1 1 1   34   19    2 o   4.3293   1.1761   16.527   14.812   29.312   21.850   5.6570   20.148   5.0006   1.7599   3.6580   1.5606 1.342593 2.352220 
1 1 1   34   19    3 o   4.0514   1.1214   13.163   14.046  -0.1647   20.547   24.855   19.245   3.4333   1.5183   4.6696   1.6508 -1.236315 2.242849 
1 1 1   34   19    4 o   5.2459   1.1995   33.585   15.081   20.850   22.359   44.214   20.428   4.4875   1.7414   6.0043   1.6501 -1.516778 2.399022 
1 1 1   34   19    5 o   2.5465   0.8678 -24.2402   13.029 -14.2477   19.430 -32.4040   17.562   2.8495   1.3385   2.2435   1.1049 0.6060309 1.735665 
1 1 1   34   19    6 o   5.5267   1.1318   35.255   13.703   21.537   17.872   54.826   21.346   4.3743   1.5855   6.6791   1.6156 -2.304829 2.263637 
1 1 1   34   19    7 o   3.7965   1.0521   11.563   12.209   21.969   17.386   1.4398   17.149   4.3826   1.5670   3.2104   1.4045 1.172197 2.104266 
1 1 1   34   19    8 o   4.7667   1.0763   24.716   12.851   8.0345   17.491   44.282   18.943   3.5403   1.4792   5.9930   1.5639 -2.452665 2.152602 
1 1 1   34   19    9 o   4.7183   1.1171   27.167   12.699   33.222   17.415   20.292   18.556   5.1740   1.5563   4.2626   1.6029 0.9113946 2.234145 
1 1 1   34   19   10 o   7.1093   0.9995   61.417   14.004   34.308   19.397   90.931   20.239   5.1693   1.6570   9.0493   1.1183 -3.880017 1.999074 
1 1 1   34   19   11 o   3.8378   1.0776   14.420   12.489   9.3670   19.096   18.197   16.510   3.6405   1.5347   4.0351   1.5130 -0.3945253 2.155134 
1 1 1   34   20    0 o   9.9242   0.9799  106.988   17.783  122.987   33.222  100.563   21.053   10.205   1.6277   9.6434   1.0915 0.5616035 1.959838 
1 1 1   34   20    1 o   5.6157   1.2143   29.339   15.045   70.520   27.910   12.471   17.863   7.3974   1.8820   3.8340   1.5350 3.563386 2.428619 
1 1 1   34   20    2 o   7.3638   1.0506   63.572   14.902   74.944   22.264   54.343   20.056   8.0003   1.4446   6.7273   1.5258 1.272970 2.101144 
1 1 1   34   20    3 o   4.8676   1.1357   28.960   13.496   17.286   21.031   37.134   17.598   4.2119   1.6724   5.5232   1.5369 -1.311306 2.271306 
1 1 1   34   20    4 o   3.0292   0.9747  -6.6247   13.210 -15.4328   19.361   1.0480   18.070   2.7962   1.3205   3.2622   1.4340 -0.4659281 1.949387 
1 1 1   34   20    5 o   4.0993   1.1691   14.637   15.092   22.813   21.301   6.3964   21.385   4.5029   1.7118   3.6957   1.5928 0.8071988 2.338226 
1 1 1   34   20    6 o   4.6343   1.1499   25.696   13.090   25.195   17.222   26.383   20.141   4.5863   1.5650   4.6824   1.6852 -0.9608889E-01 2.299848 
1 1 1   34   20    7 o   4.8217   1.1891   28.638   13.894   27.006   17.944   31.080   21.957   4.6926   1.5975   4.9508   1.7619 -0.2582760 2.378269 
1 1 1   34   20    8 o   4.8522   1.1812   30.219   14.084   34.293   18.006   23.798   22.606   5.1993   1.5867   4.5051   1.7502 0.6942487 2.362344 
1 1 1   34   20    9 o   2.4703   0.8392 -18.4289   11.805 -20.7454   15.459 -15.1884   18.283   2.2676   1.0991   2.6731   1.2685 -0.4054778 1.678431 
1 1 1   34   21    0 f   5.1680   1.2869   30.318   15.066   44.531   29.114   25.120   17.607   5.7333   2.0301   4.6028   1.5821 1.130468 2.573757 
1 1 1   34   21    1 o   5.3077   1.1989   36.868   14.629   24.828   26.816   41.969   17.455   4.7243   1.8845   5.8911   1.4826 -1.166763 2.397793 
1 1 1   34   21    2 o   12.888   0.6840  178.630   17.550  175.418   25.907  181.354   23.857   12.734   1.0173   13.042   0.9146 -0.3085566 1.367967 
1 1 1   34   21    3 o   5.3121   1.1206   35.812   13.857   19.444   20.771   48.939   18.601   4.2782   1.6733   6.3461   1.4909 -2.067909 2.241151 
1 1 1   34   21    4 o   9.2725   0.8664   95.032   15.903  115.159   24.404   80.177   20.965   10.127   1.2049   8.4184   1.2452 1.708168 1.732736 
1 1 1   34   21    5 o   9.0463   0.9296   93.885   15.973  122.826   23.715   69.851   21.611   10.507   1.1285   7.5854   1.4776 2.921698 1.859283 
1 1 1   34   21    6 o   6.3530   1.0206   49.270   13.286   32.324   18.521   67.236   19.069   5.0280   1.6200   7.6781   1.2418 -2.650067 2.041176 
1 1 1   34   22    0 o   4.5307   1.2411   21.329   14.385   33.379   28.515   17.216   16.660   5.0640   1.9661   3.9973   1.5152 1.066661 2.482264 
1 1 1   34   22    1 o   5.1528   1.2135   25.336   14.659   62.265   27.019   9.9317   17.451   6.7098   1.9176   3.5958   1.4878 3.114019 2.427039 
1 1 1   34   22    2 o   3.5708   1.0651   8.3320   12.725   11.298   20.448   6.4570   16.257   3.8022   1.5947   3.3395   1.4124 0.4627693 2.130236 
1 1 1   34   22    3 o   5.9312   1.1439   43.773   14.293   61.873   21.825   30.182   18.913   6.9979   1.5949   4.8646   1.6401 2.133379 2.287760 
1 1 1   35    0    0 o   4.3676   1.6107   29.675   18.262   27.732   24.314   32.190   27.661   4.2164   2.2018   4.5188   2.3515 -0.000000 0.000000 
1 1 1   35    0    1 o   11.862   1.0241  149.089   22.908  122.527   30.893  181.534   34.143   10.596   1.5561   13.128   1.3318 -0.000000 0.000000 
1 1 1   35    0    2 o   3.7142   1.4406   16.926   17.731   33.736   23.649  -4.6538   26.795   4.6555   2.2196   2.7730   1.8372 -0.000000 0.000000 
1 1 1   35    0    3 o   3.9393   1.5390   22.044   17.942   13.950   24.054   32.195   26.937   3.3754   2.0151   4.5031   2.3268 -0.000000 0.000000 
1 1 1   35    0    4 o   9.2265   1.3010   98.801   20.976  104.138   28.116   92.102   31.501   9.6975   1.5741   8.7556   2.0718 -0.000000 0.000000 
1 1 1   35    0    5 o   2.1588   1.0568 -20.0469   16.166  -5.7322   21.518 -38.5955   24.495   2.4252   1.6194   1.8925   1.3583 -0.000000 0.000000 
1 1 1   35    0    6 o   3.3639   1.4201   13.973   16.950   16.301   23.291   11.351   24.716   3.4638   2.0223   3.2640   1.9941 -0.000000 0.000000 
1 1 1   35    0    7 o   2.5374   1.2004  -6.7297   16.927  -2.1284   22.584 -12.6277   25.570   2.6074   1.7137   2.4673   1.6815 -0.000000 0.000000 
1 1 1   35    0    8 o   5.1357   1.5973   40.937   18.707   53.197   25.274   26.080   27.822   6.1674   2.2325   4.1041   2.2850 -0.000000 0.000000 
1 1 1   35    0    9 o   4.6027   1.5662   30.640   18.445   13.814   25.009   50.714   27.316   3.3790   2.0358   5.8263   2.3807 -0.000000 0.000000 
1 1 1   35    0   10 o   3.9044   1.5045   23.557   17.340   30.369   22.777   14.167   26.744   4.3603   2.1632   3.4485   2.0914 -0.000000 0.000000 
1 1 1   35    0   11 o   2.8406   1.2553  -5.1293   17.123   21.160   23.195 -36.6176   25.385   3.7153   2.0798   1.9659   1.4063 -0.000000 0.000000 
1 1 1   35    0   12 o   8.1527   1.4457   83.120   20.527   59.825   28.145  109.594   30.004   6.4615   2.3619   9.8438   1.6677 -0.000000 0.000000 
1 1 1   35    0   13 o   4.6993   1.5928   34.004   18.660   18.959   25.562   51.165   27.301   3.6129   2.1145   5.7856   2.3828 -0.000000 0.000000 
1 1 1   35    0   14 o   3.6407   1.3824   11.996   17.747   40.046   24.359 -19.7314   25.907   4.9974   2.2621   2.2840   1.5895 -0.000000 0.000000 
1 1 1   35    0   15 o   4.7565   1.4136   31.898   18.402   61.438   25.301  -1.2820   26.814   6.7145   2.1391   2.7985   1.8487 -0.000000 0.000000 
1 1 1   35    0   16 o   2.9431   1.2834  -1.5844   16.120 -21.8251   21.258   25.805   24.728   1.9512   1.3752   3.9351   2.1674 -0.000000 0.000000 
1 1 1   35    0   17 o   2.5008   1.1809  -8.4597   16.552 -23.1602   22.838   7.8048   24.022   2.0185   1.4232   2.9831   1.8848 -0.000000 0.000000 
1 1 1   35    0   18 o   4.8777   1.7175   39.948   19.801   33.055   24.917   51.762   32.621   4.3620   2.2415   5.3934   2.6029 -0.000000 0.000000 
1 1 1   35    0   19 o   3.3304   1.5264  -7.1050   20.439 -22.8927   23.558   40.971   41.109   2.0493   1.4450   4.6115   2.6892 -0.000000 0.000000 
1 1 1   35    0   20 o   3.0531   1.4699  -9.8126   18.872 -18.0473   20.825   28.023   44.639   1.9792   1.3878   4.1269   2.5916 -0.000000 0.000000 
1 1 1   35    0   21 f   4.0494   1.7150   26.776   21.536   22.565   24.492   41.131   45.221   3.6098   2.0884   4.4891   2.7211 -0.000000 0.000000 
1 1 1   35    1    0 o   7.0988   0.9826   54.620   13.577   39.447   19.139   69.991   19.264   5.9790   1.5776   8.2185   1.1720 -2.239494 1.965282 
1 1 1   35    1    1 o   10.069   0.7213  105.096   14.374  119.885   20.093   89.593   20.572   10.824   0.9282   9.3133   1.1045 1.510814 1.442693 
1 1 1   35    1    2 o   6.1251   1.0729   41.455   13.223   32.805   18.657   50.185   18.744   5.4681   1.6025   6.7820   1.4271 -1.313866 2.145841 
1 1 1   35    1    3 f   6.3054   1.0664   43.923   13.273   45.981   18.794   41.876   18.746   6.4604   1.4856   6.1505   1.5302 0.3098931 2.132719 
1 1 1   35    1    4 o   6.5056   1.0394   46.697   13.246   39.980   18.615   53.587   18.852   5.9998   1.5427   7.0114   1.3934 -1.011628 2.078857 
1 1 1   35    1    5 o   6.4808   0.9941   46.545   13.304   21.879   18.724   71.694   18.906   4.6606   1.6299   8.3010   1.1388 -3.640439 1.988270 
1 1 1   35    1    6 o   12.242   0.6816  155.533   16.408  122.685   23.038  189.344   23.374   10.884   1.0584   13.601   0.8593 -2.717420 1.363286 
1 1 1   35    1    7 o   4.9193   1.1296   25.835   12.822   30.161   18.089   21.466   18.177   5.2341   1.5888   4.6045   1.6061 0.6295633 2.259154 
1 1 1   35    1    8 o   4.1203   1.0746   14.790   11.977   7.9903   16.988   21.509   16.888   3.6827   1.4890   4.5579   1.5498 -0.8751605 2.149181 
1 1 1   35    1    9 o   3.7256   1.0419   8.5016   11.850   0.8882   16.769   16.096   16.747   3.2883   1.4138   4.1629   1.5309 -0.8746109 2.083866 
1 1 1   35    1   10 o   4.7902   1.1032   24.510   12.364   30.937   17.400   17.955   17.572   5.2631   1.5491   4.3173   1.5711 0.9457388 2.206305 
1 1 1   35    1   11 o   3.9876   1.0543   10.423   12.516   25.943   17.772  -4.8491   17.630   4.8731   1.5883   3.1020   1.3870 1.771104 2.108619 
1 1 1   35    1   12 o   8.5881   0.8140   77.883   13.978   75.858   19.705   79.934   19.832   8.4710   1.1631   8.7052   1.1391 -0.2342062 1.627999 
1 1 1   35    1   13 o   8.8610   0.8957   86.971   14.755  115.034   20.929   59.239   20.806   10.488   0.9978   7.2339   1.4877 3.254231 1.791328 
1 1 1   35    1   14 o   7.9026   0.9862   74.509   14.523  112.037   20.316   35.283   20.770   10.329   0.9835   5.4765   1.7096 4.852032 1.972332 
1 1 1   35    1   15 o   4.1932   1.0845   17.080   12.364   7.9123   17.825   25.578   17.163   3.6435   1.5053   4.7429   1.5615 -1.099452 2.168927 
1 1 1   35    1   16 o   10.821   0.7235  124.321   15.632  115.814   22.016  132.970   22.199   10.427   1.0557   11.215   0.9897 -0.7872429 1.447046 
1 1 1   35    1   17 o   5.2850   1.0711   32.747   12.372   21.900   17.468   43.667   17.526   4.4542   1.5730   6.1158   1.4541 -1.661646 2.142117 
1 1 1   35    1   18 o   5.0917   1.1770   31.163   13.939   25.715   19.656   36.675   19.771   4.7126   1.6681   5.4708   1.6611 -0.7581601 2.354076 
1 1 1   35    1   19 o   4.5492   1.1515   23.369   14.064   33.464   18.951   10.992   20.983   5.2060   1.6344   3.8924   1.6226 1.313650 2.303064 
1 1 1   35    1   20 o   7.4567   1.1179   68.154   16.170   76.295   23.115   60.352   22.629   7.9712   1.5051   6.9423   1.6535 1.028909 2.235880 
1 1 1   35    1   21 o   4.6213   1.1384   23.152   14.658   2.7796   20.709   43.608   20.751   3.4589   1.5272   5.7838   1.6887 -2.324883 2.276849 
1 1 1   35    2    0 o   17.758   0.5733  321.468   20.318  340.842   28.503  301.451   28.971   18.315   0.7781   17.201   0.8421 1.114151 1.146606 
1 1 1   35    2    1 o   11.070   0.7007  125.823   15.512  127.640   21.931  124.004   21.943   11.152   0.9833   10.987   0.9985 0.1643639 1.401408 
1 1 1   35    2    2 o   7.8945   0.8785   66.117   13.252   50.094   18.327   83.675   19.185   6.7842   1.3973   9.0047   1.0653 -2.220516 1.757050 
1 1 1   35    2    3 o   6.0291   1.0611   40.196   13.218   25.314   18.569   55.482   18.820   4.9056   1.6247   7.1527   1.3654 -2.247009 2.122252 
1 1 1   35    2    4 o   7.8400   0.9281   66.622   13.874   83.034   19.568   50.031   19.675   8.9508   1.0931   6.7292   1.5002 2.221564 1.856183 
1 1 1   35    2    5 o   9.3798   0.7809   91.426   14.617   84.299   20.596   98.657   20.747   8.9984   1.1444   9.7612   1.0628 -0.7627573 1.561787 
1 1 1   35    2    6 o   4.0284   1.0788   12.306   12.401   21.192   17.531   3.4072   17.543   4.5663   1.5782   3.4905   1.4712 1.075812 2.157573 
1 1 1   35    2    7 o   5.1810   1.1329   29.394   12.998   25.711   18.425   33.043   18.338   4.9092   1.6180   5.4528   1.5862 -0.5435200 2.265809 
1 1 1   35    2    8 o   5.6914   1.0833   35.985   13.024   48.103   18.549   24.204   18.290   6.5920   1.4467   4.7907   1.6129 1.801229 2.166642 
1 1 1   35    2    9 o   4.2412   1.1123   16.553   12.552   16.562   17.686   16.544   17.818   4.2386   1.5706   4.2439   1.5756 -0.5330086E-02 2.224695 
1 1 1   35    2   10 f   8.8969   0.8332   84.063   14.599   99.448   20.559   68.416   20.735   9.7708   1.0521   8.0230   1.2922 1.747801 1.666325 
1 1 1   35    2   11 o   3.5941   1.0407   5.5581   12.306   13.723   17.232  -2.9404   17.580   4.0135   1.5363   3.1747   1.4042 0.8388371 2.081301 
1 1 1   35    2   12 o   8.1062   0.8641   70.024   13.977   72.792   19.408   67.041   20.145   8.2932   1.1701   7.9193   1.2719 0.3738823 1.728278 
1 1 1   35    2   13 o   5.2633   1.1042   31.581   12.582   36.813   17.791   26.346   17.796   5.6635   1.5331   4.8632   1.5895 0.8003483 2.208423 
1 1 1   35    2   14 o   6.0678   1.0419   42.689   12.952   27.524   18.202   58.245   18.435   4.9167   1.6076   7.2189   1.3257 -2.302128 2.083731 
1 1 1   35    2   15 o   5.4976   1.0476   34.911   12.528   19.694   17.596   50.553   17.840   4.3339   1.5729   6.6613   1.3843 -2.327390 2.095286 
1 1 1   35    2   16 o   4.4407   1.1036   20.969   12.505   28.577   17.607   13.224   17.763   4.9565   1.5777   3.9248   1.5437 1.031753 2.207287 
1 1 1   35    2   17 o   4.1984   1.0357   14.582   12.176   34.065   17.824  -2.4652   16.673   5.3513   1.5658   3.0455   1.3562 2.305838 2.071440 
1 1 1   35    2   18 o   3.5471   0.9797  -1.2976   12.762 -31.5206   18.425   26.573   17.693   2.3442   1.1500   4.7499   1.5864 -2.405621 1.959399 
1 1 1   35    2   19 o   4.3613   1.1161   19.868   13.447   32.505   18.726   6.4170   19.320   5.1368   1.6262   3.5859   1.5290 1.550879 2.232126 
1 1 1   35    2   20 o   7.2338   1.1617   65.242   16.429   61.632   23.005   68.999   23.471   7.0008   1.6670   7.4667   1.6184 -0.4659195 2.323387 
1 1 1   35    2   21 o   5.0434   1.2128   32.512   15.110   22.303   21.387   42.686   21.352   4.3991   1.7042   5.6878   1.7260 -1.288737 2.425581 
1 1 1   35    3    0 o   8.8038   0.8054   80.246   14.177   81.892   19.968   78.574   20.132   8.8993   1.1219   8.7083   1.1559 0.1909628 1.610862 
1 1 1   35    3    1 o   3.5873   1.0362   6.1694   11.836   9.0087   16.261   2.9710   17.259   3.7135   1.4718   3.4611   1.4591 0.2524211 2.072446 
1 1 1   35    3    2 o   7.5699   0.9119   61.023   13.456   56.763   19.299   65.053   18.771   7.2331   1.3845   7.9068   1.1870 -0.6737318 1.823730 
1 1 1   35    3    3 o   15.026   0.6102  230.800   18.338  228.652   25.837  232.980   26.031   14.955   0.8638   15.097   0.8621 -0.1415167 1.220432 
1 1 1   35    3    4 o   9.4485   0.8517   96.539   14.755   61.083   20.607  133.840   21.136   7.4780   1.4300   11.419   0.9255 -3.940913 1.703330 
1 1 1   35    3    5 o   4.5241   1.1177   20.191   12.580   15.352   17.633   25.208   17.954   4.1787   1.5643   4.8696   1.5968 -0.6908221 2.235346 
1 1 1   35    3    6 o   11.748   0.6776  142.128   15.916  146.244   22.546  138.039   22.471   11.922   0.9455   11.574   0.9707 0.3480101 1.355115 
1 1 1   35    3    7 o   8.5884   0.8215   77.488   14.022   84.571   19.481   69.873   20.199   9.0231   1.0795   8.1536   1.2387 0.8694954 1.643036 
1 1 1   35    3    8 o   9.3292   0.7892   91.082   14.635   79.887   20.678  102.320   20.717   8.7284   1.1845   9.9299   1.0432 -1.201544 1.578362 
1 1 1   35    3    9 o   4.1081   1.0723   12.975   12.513   0.3212   17.643   25.784   17.750   3.3359   1.4422   4.8804   1.5871 -1.544503 2.144524 
1 1 1   35    3   10 o   7.5164   0.9244   61.020   13.577   59.069   19.557   62.836   18.864   7.3234   1.3860   7.7095   1.2234 -0.3860726 1.848721 
1 1 1   35    3   11 o   6.6348   1.0036   48.687   13.360   30.190   18.444   69.105   19.378   5.1891   1.6096   8.0806   1.1990 -2.891523 2.007146 
1 1 1   35    3   12 o   4.7976   1.1353   25.082   12.840   22.988   18.169   27.172   18.148   4.6487   1.6066   4.9466   1.6046 -0.2979369 2.270692 
1 1 1   35    3   13 o   5.7774   1.1161   38.643   13.284   36.032   18.822   41.234   18.750   5.5789   1.6024   5.9759   1.5542 -0.3970032 2.232284 
1 1 1   35    3   14 o   5.0653   1.1251   28.987   13.112   19.388   18.242   39.249   18.861   4.3502   1.5980   5.7804   1.5843 -1.430186 2.250286 
1 1 1   35    3   15 o   3.9856   1.0718   13.782   12.249   22.230   17.268   5.2272   17.376   4.4982   1.5657   3.4731   1.4641 1.025113 2.143534 
1 1 1   35    3   16 o   3.9229   0.9865   10.323   11.656   30.225   16.399  -9.9952   16.570   5.0891   1.5056   2.7568   1.2751 2.332299 1.972956 
1 1 1   35    3   17 o   7.3792   0.9483   61.375   13.695   64.139   19.288   58.564   19.448   7.6324   1.2635   7.1260   1.4145 0.5064306 1.896673 
1 1 1   35    3   18 o   7.7541   1.0430   70.329   15.647   72.033   20.759   68.087   23.809   8.0292   1.2927   7.4791   1.6371 0.5500708 2.085987 
1 1 1   35    3   19 o   6.7065   1.1731   55.631   15.562   51.830   20.752   60.514   23.524   6.4792   1.6088   6.9338   1.7076 -0.4545798 2.346136 
1 1 1   35    3   20 o   2.6581   0.9027 -21.3399   13.942 -20.1663   19.426 -22.5864   20.021   2.6625   1.2756   2.6538   1.2775 0.8709669E-02 1.805302 
1 1 1   35    3   21 o   4.4290   1.1908   23.151   14.599   24.732   20.483   21.518   20.814   4.5191   1.6871   4.3388   1.6811 0.1803083 2.381657 
1 1 1   35    4    0 o   7.6950   0.9178   64.180   13.459   77.988   18.669   49.235   19.422   8.6934   1.0737   6.6967   1.4887 1.996732 1.835527 
1 1 1   35    4    1 o   11.135   0.6940  127.367   15.450  122.514   21.657  132.398   22.048   10.916   0.9919   11.355   0.9709 -0.4383135 1.388014 
1 1 1   35    4    2 o   11.124   0.7061  127.707   15.608  110.491   21.909  145.447   22.240   10.341   1.0593   11.907   0.9339 -1.566307 1.412192 
1 1 1   35    4    3 o   7.2013   0.9955   56.556   13.821   60.750   19.758   52.537   19.340   7.4831   1.3707   6.9195   1.4442 0.5636482 1.991075 
1 1 1   35    4    4 o   19.174   0.5706  375.377   21.867  388.926   30.813  361.630   31.036   19.532   0.7888   18.817   0.8247 0.7146149 1.141186 
1 1 1   35    4    5 o   5.4807   1.0840   33.004   13.013   46.479   18.304   19.234   18.504   6.4906   1.4470   4.4709   1.6144 2.019701 2.167971 
1 1 1   35    4    6 o   5.1577   1.1097   28.923   12.818   37.423   18.017   20.212   18.240   5.7941   1.5316   4.5214   1.6062 1.272701 2.219370 
1 1 1   35    4    7 o   3.3627   1.0169   1.4342   12.168   3.4873   17.351  -0.5523   17.068   3.4719   1.4632   3.2535   1.4126 0.2183828 2.033825 
1 1 1   35    4    8 o   5.9211   1.0856   39.505   13.187   30.189   18.809   48.513   18.494   5.2254   1.6262   6.6169   1.4385 -1.391505 2.171165 
1 1 1   35    4    9 o   6.9797   0.9923   53.552   13.570   42.847   19.212   64.210   19.169   6.1611   1.5581   7.7984   1.2290 -1.637307 1.984505 
1 1 1   35    4   10 o   6.2054   1.0734   43.641   13.356   34.729   18.943   52.451   18.834   5.5381   1.6124   6.8728   1.4173 -1.334706 2.146769 
1 1 1   35    4   11 o   11.175   0.7021  130.393   15.636  121.697   22.501  138.513   21.743   10.791   1.0426   11.559   0.9405 -0.7679768 1.404141 
1 1 1   35    4   12 o   11.971   0.6851  149.389   16.391  155.071   23.106  143.634   23.255   12.212   0.9461   11.731   0.9912 0.4809437 1.370258 
1 1 1   35    4   13 o   12.544   0.6631  164.064   16.622  155.143   23.157  173.544   23.873   12.186   0.9502   12.903   0.9251 -0.7168465 1.326133 
1 1 1   35    4   14 o   4.6844   1.1093   24.587   12.285   21.534   17.328   27.672   17.420   4.4603   1.5675   4.9086   1.5700 -0.4483099 2.218544 
1 1 1   35    4   15 f   3.7531   1.0673   10.474   12.284   8.7927   17.234   12.210   17.514   3.6482   1.4905   3.8579   1.5280 -0.2097170 2.134570 
1 1 1   35    4   16 o   5.4243   1.0545   33.556   13.167   54.532   18.779   13.274   18.466   6.8911   1.4101   3.9575   1.5684 2.933578 2.109097 
1 1 1   35    4   17 o   4.1959   1.0805   17.330   12.387   27.643   17.442   6.8347   17.596   4.8521   1.5730   3.5396   1.4816 1.312526 2.160914 
1 1 1   35    4   18 o   8.2616   0.9784   78.696   15.671   83.742   21.484   72.959   22.909   8.6860   1.2367   7.8372   1.5164 0.8488126 1.956744 
1 1 1   35    4   19 o   4.0025   1.1136   14.025   13.742   24.108   18.845   2.5758   20.082   4.5434   1.6306   3.4616   1.5170 1.081788 2.227134 
1 1 1   35    4   20 o   9.1634   0.8995   95.373   16.401   95.644   22.196   95.048   24.341   9.2367   1.2015   9.0900   1.3389 0.1466904 1.798951 
1 1 1   35    4   21 o   3.8858   1.1487   12.571   14.926   12.571   20.736   12.570   21.501   3.8699   1.6132   3.9016   1.6358 -0.3166199E-01 2.297396 
1 1 1   35    5    0 o   6.0655   1.0531   40.830   13.011   53.632   18.350   27.889   18.450   7.0377   1.3528   5.0933   1.6143 1.944381 2.106236 
1 1 1   35    5    1 o   12.508   0.6556  160.704   16.373  169.033   22.945  152.064   23.370   12.850   0.8928   12.166   0.9604 0.6841259 1.311288 
1 1 1   35    5    2 o   4.5894   1.0404   20.235   12.202   35.739   16.797   2.9098   17.756   5.6893   1.4668   3.4896   1.4760 2.199639 2.080847 
1 1 1   35    5    3 o   7.4860   0.9659   60.793   13.985   72.841   19.728   48.623   19.828   8.3548   1.1806   6.6172   1.5290 1.737600 1.931737 
1 1 1   35    5    4 o   5.0880   1.1095   27.625   12.790   18.472   17.866   37.247   18.317   4.3934   1.5864   5.7826   1.5516 -1.389171 2.218997 
1 1 1   35    5    5 o   6.9937   0.9867   54.210   13.472   73.254   19.006   34.981   19.098   8.3861   1.1332   5.6013   1.6156 2.784729 1.973419 
1 1 1   35    5    6 o   7.5254   0.9290   60.694   13.685   62.697   19.264   58.653   19.443   7.7204   1.2476   7.3304   1.3767 0.3899202 1.857962 
1 1 1   35    5    7 o   3.8653   1.0649   10.089   12.272   18.291   17.264   1.7116   17.449   4.3403   1.5604   3.3902   1.4495 0.9500628 2.129783 
1 1 1   35    5    8 o   9.7256   0.7645   98.605   14.863  102.252   21.044   94.976   20.994   9.9122   1.0615   9.5391   1.1004 0.3730869 1.528969 
1 1 1   35    5    9 o   4.4939   1.1028   20.068   12.339   13.404   17.022   27.448   17.912   3.9910   1.5271   4.9967   1.5914 -1.005646 2.205557 
1 1 1   35    5   10 o   10.250   0.7410  109.818   15.158  101.902   21.440  117.729   21.432   9.8636   1.0868   10.636   1.0075 -0.7722616 1.482001 
1 1 1   35    5   11 o   4.5894   1.2151   20.027   14.630   18.814   18.345   22.146   24.249   4.3781   1.6034   4.8007   1.8260 -0.4225287 2.430104 
1 1 1   35    5   12 o   7.1532   0.9720   56.981   13.395   53.793   18.601   60.415   19.304   6.9328   1.3899   7.3736   1.3591 -0.4407725 1.943962 
1 1 1   35    5   13 o   7.2502   0.9503   59.418   13.247   74.814   18.577   43.490   18.895   8.3859   1.1076   6.1145   1.5446 2.271396 1.900687 
1 1 1   35    5   14 o   2.2468   0.7696 -23.0747   10.735 -16.4849   15.149 -29.7202   15.213   2.4094   1.1466   2.0842   1.0268 0.3252654 1.539204 
1 1 1   35    5   15 o   4.2096   1.0721   17.176   12.050   27.330   17.348   7.7082   16.751   4.8652   1.5679   3.5540   1.4628 1.311173 2.144277 
1 1 1   35    5   16 o   5.3820   1.1227   34.523   12.958   37.484   18.116   31.421   18.544   5.6154   1.5582   5.1486   1.6168 0.4667583 2.245389 
1 1 1   35    5   17 o   3.1052   0.9634   0.0535   11.484  -0.6667   16.526   0.7260   15.969   3.0969   1.3660   3.1135   1.3589 -0.1657391E-01 1.926790 
1 1 1   35    5   18 o   6.9757   1.1422   58.806   15.594   50.084   20.816   69.963   23.542   6.3662   1.6284   7.5852   1.6020 -1.218988 2.284324 
1 1 1   35    5   19 f   4.4865   1.1769   22.752   13.943   20.039   18.450   26.363   21.290   4.2674   1.5996   4.7055   1.7267 -0.4381156 2.353764 
1 1 1   35    5   20 o   3.9139   1.1232   14.077   13.728   15.119   18.840   12.898   20.045   3.9473   1.5779   3.8804   1.5990 0.6687975E-01 2.246432 
1 1 1   35    5   21 o   2.8340   0.9288 -22.1507   13.882 -52.3615   19.687   7.7272   19.578   2.0798   1.0464   3.5883   1.5348 -1.508517 1.857619 
1 1 1   35    6    0 o   7.7856   0.9179   65.531   13.615   48.660   19.228   82.498   19.282   6.6431   1.4845   8.9280   1.0798 -2.284926 1.835742 
1 1 1   35    6    1 o   12.260   0.6622  155.199   16.117  174.747   22.650  135.150   22.938   13.070   0.8665   11.451   1.0016 1.618948 1.324424 
1 1 1   35    6    2 o   9.6439   0.7562   96.303   14.584   93.967   20.433   98.729   20.821   9.5237   1.0727   9.7641   1.0662 -0.2403803 1.512485 
1 1 1   35    6    3 o   9.3786   0.7850   92.704   14.409  112.687   20.241   72.176   20.516   10.461   0.9675   8.2963   1.2364 2.164536 1.569970 
1 1 1   35    6    4 f   12.691   0.6618  166.056   16.688  188.902   23.756  143.799   23.448   13.577   0.8748   11.805   0.9931 1.772303 1.323519 
1 1 1   35    6    5 o   4.0840   1.0643   12.170   12.547  -2.3193   17.956   25.992   17.538   3.2576   1.4308   4.9104   1.5758 -1.652725 2.128507 
1 1 1   35    6    6 o   7.8087   0.9073   65.286   13.833   69.505   19.464   60.981   19.662   8.1401   1.1956   7.4774   1.3651 0.6627588 1.814602 
1 1 1   35    6    7 o   3.2374   0.9689  -2.9628   11.868   12.255   16.633 -18.7468   16.939   3.9054   1.5057   2.5694   1.2198 1.336050 1.937768 
1 1 1   35    6    8 o   5.3074   1.0387   30.158   12.738   50.037   18.094   10.629   17.935   6.7310   1.3901   3.8838   1.5437 2.847149 2.077350 
1 1 1   35    6    9 o   2.4988   1.1795 -36.7832   10.888 -15.5092   15.415 -57.9632   15.381   2.4988   1.1795  ?   ?       ?      ? 
1 1 1   35    6   10 o   3.1220   0.9722  -2.5391   11.870  -6.5061   16.883   1.3395   16.693   2.9608   1.3377   3.2833   1.4111 -0.3225224 1.944394 
1 1 1   35    6   11 o   7.1614   0.9536   56.491   13.317   51.775   19.301   60.776   18.398   6.7716   1.4675   7.5512   1.2182 -0.7796335 1.907279 
1 1 1   35    6   12 o   3.7951   1.0470   9.6797   12.098  -0.7699   17.079   20.205   17.141   3.1952   1.3996   4.3951   1.5575 -1.199856 2.093973 
1 1 1   35    6   13 o   4.4213   1.0958   20.924   12.172   25.791   16.712   15.426   17.764   4.7656   1.5392   4.0770   1.5600 0.6885858 2.191507 
1 1 1   35    6   14 o   3.5804   1.0008   5.6704   11.636  -8.3328   16.165   20.728   16.762   2.7820   1.2768   4.3787   1.5414 -1.596751 2.001547 
1 1 1   35    6   15 o   7.3685   0.9691   62.238   13.749   76.053   19.138   47.504   19.764   8.4035   1.1387   6.3335   1.5685 2.070051 1.938253 
1 1 1   35    6   16 o   8.7950   0.8102   83.755   14.249   81.400   20.002   86.181   20.304   8.6646   1.1542   8.9254   1.1374 -0.2608366 1.620497 
1 1 1   35    6   17 o   5.7020   1.1612   40.361   13.996   43.304   18.428   36.348   21.517   5.9991   1.5308   5.4050   1.7466 0.5941548 2.322496 
1 1 1   35    6   18 o   3.5556   1.0258   5.3639   12.672   20.119   17.506 -10.8773   18.366   4.2628   1.5655   2.8483   1.3259 1.414486 2.051591 
1 1 1   35    6   19 o   7.1362   1.1225   61.854   15.578   52.087   20.776   74.399   23.544   6.4601   1.6129   7.8124   1.5615 -1.352304 2.244944 
1 1 1   35    6   20 o   4.4980   1.0632   20.277   13.868   44.270   19.072  -6.6466   20.202   5.9092   1.5822   3.0869   1.4206 2.822313 2.126399 
1 1 1   35    7    0 o   7.7100   0.8882   63.182   13.384   66.565   18.824   59.724   19.034   7.9883   1.1782   7.4316   1.3294 0.5566993 1.776383 
1 1 1   35    7    1 f   6.0384   0.9512   40.230   12.770   69.265   17.920   10.275   18.202   8.1690   1.0968   3.9077   1.5545 4.261334 1.902475 
1 1 1   35    7    2 o   3.7242   1.0655   8.0169   12.319   6.7394   17.677   9.2233   17.178   3.6737   1.5063   3.7747   1.5074 -0.1010096 2.131003 
1 1 1   35    7    3 o   11.448   0.6830  135.323   15.591  145.871   21.931  124.545   22.168   11.915   0.9203   10.980   1.0095 0.9352179 1.366011 
1 1 1   35    7    4 o   9.5451   0.7587   94.558   14.477   90.895   20.295   98.354   20.657   9.3530   1.0849   9.7373   1.0607 -0.3842659 1.517319 
1 1 1   35    7    5 o   5.1703   1.1167   29.468   12.631   31.286   17.750   27.604   17.976   5.3092   1.5652   5.0314   1.5934 0.2777677 2.233490 
1 1 1   35    7    6 o   5.6022   1.1032   35.214   12.901   39.918   18.140   30.399   18.353   5.9683   1.5166   5.2362   1.6026 0.7321067 2.206422 
1 1 1   35    7    7 o   5.2874   1.1027   30.610   12.608   23.507   17.140   38.983   18.610   4.6958   1.5612   5.8789   1.5578 -1.183064 2.205460 
1 1 1   35    7    8 o   4.8684   0.9676   21.347   12.540   49.689   17.719  -7.0954   17.750   6.7083   1.3671   3.0285   1.3696 3.679804 1.935154 
1 1 1   35    7    9 o   5.5362   1.0902   34.567   12.750   43.057   18.159   26.309   17.907   6.1770   1.4876   4.8953   1.5942 1.281640 2.180493 
1 1 1   35    7   10 o   3.2316   0.9719  -1.8122   11.739   11.546   16.775 -14.6314   16.433   3.8377   1.5030   2.6255   1.2326 1.212125 1.943782 
1 1 1   35    7   11 o   9.9511   0.7358  104.022   14.641  102.650   20.439  105.467   20.984   9.8870   1.0336   10.015   1.0476 -0.1282167 1.471688 
1 1 1   35    7   12 o   4.2364   1.0617   16.429   12.262   2.8714   17.342   29.984   17.340   3.3723   1.4435   5.1005   1.5572 -1.728194 2.123335 
1 1 1   35    7   13 o   4.0029   1.0679   14.011   12.133   5.1977   17.091   22.966   17.227   3.4530   1.4536   4.5527   1.5650 -1.099787 2.135898 
1 1 1   35    7   14 o   2.9341   0.9252  -6.7122   11.576   5.4243   16.348 -18.9155   16.393   3.4034   1.4266   2.4647   1.1784 0.9386816 1.850363 
1 1 1   35    7   15 o   3.9554   1.0827   14.268   12.215   12.593   17.132   16.000   17.420   3.8443   1.5148   4.0665   1.5475 -0.2221525 2.165483 
1 1 1   35    7   16 o   5.8750   1.0412   39.812   12.833   23.078   17.326   60.154   19.102   4.5120   1.5684   7.2379   1.3698 -2.725923 2.082319 
1 1 1   35    7   17 o   4.4837   1.1358   19.822   13.097   9.8337   16.674   35.915   21.164   3.6102   1.4695   5.3573   1.7323 -1.747037 2.271649 
1 1 1   35    7   18 o   5.5028   1.1196   37.548   14.389   55.987   19.872   17.225   20.862   6.8206   1.4978   4.1851   1.6644 2.635526 2.239113 
1 1 1   35    7   19 o   4.2559   1.1381   18.693   13.670   9.2315   18.631   29.728   20.120   3.6407   1.5243   4.8711   1.6903 -1.230414 2.276105 
1 1 1   35    7   20 o   7.0665   1.1318   62.262   15.554   54.623   20.656   72.266   23.638   6.5657   1.5899   7.5673   1.6112 -1.001565 2.263619 
1 1 1   35    8    0 o   5.2098   1.0951   29.830   12.266   27.818   17.332   31.849   17.362   5.0529   1.5592   5.3666   1.5383 -0.3137312 2.190292 
1 1 1   35    8    1 o   4.4347   0.8937   8.7630   12.046 -26.3315   16.737   46.480   17.351   2.3550   1.1420   6.5144   1.3749 -4.159450 1.787333 
1 1 1   35    8    2 o   4.9305   1.1114   25.702   12.565   18.829   17.367   33.251   18.200   4.3915   1.5665   5.4696   1.5770 -1.078150 2.222841 
1 1 1   35    8    3 o   5.8047   1.0887   37.615   12.956   44.019   18.404   31.323   18.243   6.2913   1.4863   5.3180   1.5913 0.9733615 2.177479 
1 1 1   35    8    4 o   10.522   0.7007  114.576   14.705  124.842   20.885  104.484   20.707   11.004   0.9490   10.040   1.0313 0.9644051 1.401489 
1 1 1   35    8    5 o   11.728   0.6724  142.149   15.750  149.537   22.157  134.604   22.393   12.048   0.9195   11.408   0.9815 0.6406097 1.344885 
1 1 1   35    8    6 o   5.7433   1.0569   36.898   12.836   22.359   18.090   51.641   18.215   4.6393   1.6032   6.8473   1.3778 -2.207945 2.113898 
1 1 1   35    8    7 o   13.343   0.6386  183.710   17.024  173.904   24.020  193.606   24.131   12.975   0.9257   13.711   0.8800 -0.7363586 1.277212 
1 1 1   35    8    8 o   7.8284   0.9395   68.589   13.744   41.726   19.311   96.168   19.566   6.0499   1.5791   9.6069   1.0183 -3.557007 1.878965 
1 1 1   35    8    9 o   7.4149   0.9472   61.585   13.413   75.966   18.507   45.672   19.468   8.5035   1.0882   6.3263   1.5507 2.177175 1.894425 
1 1 1   35    8   10 o   4.9076   1.1046   26.981   12.202   27.391   16.947   26.539   17.584   4.9372   1.5448   4.8780   1.5792 0.5917788E-01 2.209115 
1 1 1   35    8   11 o   9.2959   0.7833   92.343   14.402  107.180   20.358   77.478   20.376   10.095   1.0083   8.4969   1.1991 1.598067 1.566656 
1 1 1   35    8   12 o   4.2025   0.9912   15.033   11.973   34.652   16.253  -8.2474   17.704   5.4717   1.4586   2.9332   1.3425 2.538543 1.982376 
1 1 1   35    8   13 o   8.3463   0.8734   77.182   13.958   62.223   19.821   91.898   19.659   7.4007   1.3902   9.2919   1.0579 -1.891152 1.746886 
1 1 1   35    8   14 o   3.6837   0.9668   3.7808   11.997   28.009   16.605 -22.6779   17.353   4.9094   1.5280   2.4579   1.1848 2.451486 1.933511 
1 1 1   35    8   15 o   5.7446   1.0552   39.060   12.288   43.427   17.287   34.600   17.470   6.0966   1.4406   5.3925   1.5422 0.7041020 2.110379 
1 1 1   35    8   16 o   4.0269   1.0740   15.939   11.994   10.258   16.793   21.854   17.136   3.6523   1.4791   4.4016   1.5575 -0.7493365 2.147971 
1 1 1   35    8   17 o   3.0932   0.9551 -18.8642   12.901 -46.5708   17.005   18.699   19.800   1.9459   0.9782   4.2404   1.6406 -2.294475 1.910102 
1 1 1   35    8   18 o   3.5547   1.0711   6.7423   13.348   8.1499   17.742   4.9065   20.262   3.5540   1.4877   3.5555   1.5414 -0.1481295E-02 2.142227 
1 1 1   35    8   19 o   4.3970   1.1577   19.647   14.154   7.3817   18.602   36.509   21.811   3.5316   1.5030   5.2624   1.7614 -1.730782 2.315482 
1 1 1   35    9    0 o   7.1787   0.9456   56.649   13.016   35.347   18.190   79.004   18.634   5.6306   1.5610   8.7268   1.0676 -3.096220 1.891148 
1 1 1   35    9    1 o   8.0535   0.8670   69.364   13.390   54.989   18.765   84.274   19.112   7.0942   1.3722   9.0127   1.0603 -1.918478 1.734068 
1 1 1   35    9    2 o   4.7234   0.8776   15.702   11.860 -18.6257   16.576   51.708   16.977   2.5383   1.2055   6.9084   1.2757 -4.370101 1.755163 
1 1 1   35    9    3 o   8.8513   0.7985   81.967   14.072   91.313   20.023   72.847   19.779   9.3704   1.0684   8.3321   1.1869 1.038312 1.596984 
1 1 1   35    9    4 o   8.9223   0.8014   84.528   13.981  102.721   19.607   65.705   19.943   9.9628   0.9840   7.8818   1.2651 2.081053 1.602760 
1 1 1   35    9    5 o   3.9277   0.9475   5.7276   11.929   32.504   16.411 -24.2715   17.371   5.3932   1.4777   2.4622   1.1865 2.930980 1.895084 
1 1 1   35    9    6 o   4.5973   1.0883   21.700   12.278   30.912   17.244   12.229   17.485   5.2525   1.5410   3.9421   1.5371 1.310436 2.176577 
1 1 1   35    9    7 o   6.3969   1.0347   46.272   13.065   56.370   18.443   36.099   18.511   7.1587   1.3373   5.6352   1.5792 1.523520 2.069352 
1 1 1   35    9    8 o   4.1361   1.0493   14.170   12.084   28.037   17.100   0.3389   17.079   5.0063   1.5494   3.2659   1.4155 1.740429 2.098624 
1 1 1   35    9    9 o   5.5219   1.1004   34.954   12.720   31.460   18.026   38.420   17.951   5.2524   1.5841   5.7914   1.5277 -0.5389338 2.200789 
1 1 1   35    9   10 o   3.6450   1.0473   8.4077   12.026   11.592   16.672   4.9528   17.365   3.8052   1.4959   3.4849   1.4660 0.3202651 2.094505 
1 1 1   35    9   11 o   3.4721   1.0130   6.6859   11.438   8.9635   15.918   4.2545   16.446   3.5821   1.4438   3.3622   1.4212 0.2198610 2.025918 
1 1 1   35    9   12 o   5.5470   1.0553   35.745   12.713   20.355   17.923   51.330   18.036   4.3859   1.5881   6.7082   1.3900 -2.322297 2.110521 
1 1 1   35    9   13 o   5.2141   0.9038   27.229   12.397   59.250   17.499  -5.0324   17.565   7.3982   1.1827   3.0301   1.3671 4.368098 1.807658 
1 1 1   35    9   14 o   7.8053   0.8898   67.561   13.525   60.273   18.904   75.205   19.360   7.2811   1.3478   8.3294   1.1621 -1.048240 1.779624 
1 1 1   35    9   15 o   3.6003   1.0378   9.2339   11.797   7.5955   16.629   10.894   16.739   3.5049   1.4514   3.6958   1.4838 -0.1908960 2.075611 
1 1 1   35    9   16 o   2.8809   0.9187  -7.3823   11.591 -18.2329   15.965   4.7112   16.855   2.4127   1.1560   3.3492   1.4281 -0.9364991 1.837359 
1 1 1   35    9   17 o   4.5313   1.1872   22.587   14.487   14.807   19.579   31.998   21.534   4.0042   1.6057   5.0584   1.7491 -1.054192 2.374360 
1 1 1   35    9   18 o   3.6451   1.0805   9.1729   13.213   7.9900   17.852   10.606   19.649   3.5330   1.4863   3.7572   1.5686 -0.2241645 2.160943 
1 1 1   35    9   19 o   6.1911   1.1500   48.958   14.397   44.764   19.508   53.975   21.336   5.9085   1.6079   6.4738   1.6446 -0.5653787 2.300017 
1 1 1   35   10    0 o   4.0712   1.0687   14.896   11.567   15.359   17.023   14.499   15.765   4.1339   1.5390   4.0086   1.4833 0.1252890 2.137498 
1 1 1   35   10    1 o   9.6684   0.7633   98.969   14.363   74.326   20.432  123.043   20.195   8.4065   1.2153   10.930   0.9238 -2.523724 1.526524 
1 1 1   35   10    2 o   7.6809   0.8899   63.562   13.215   72.575   18.552   54.279   18.828   8.3361   1.1127   7.0257   1.3892 1.310429 1.779881 
1 1 1   35   10    3 o   3.7501   1.0423   9.4824   11.748   2.5055   16.985   15.882   16.268   3.3813   1.4375   4.1190   1.5097 -0.7377236 2.084599 
1 1 1   35   10    4 o   3.8296   1.0647   10.864   11.979   12.861   16.503   8.6396   17.416   3.9260   1.5033   3.7331   1.5083 0.1929424 2.129495 
1 1 1   35   10    5 f   16.466   0.5857  278.467   19.289  275.855   27.177  281.118   27.382   16.388   0.8292   16.545   0.8275 -0.1564846 1.171445 
1 1 1   35   10    6 o   7.5618   0.9552   65.195   13.587   95.864   19.260   34.816   19.169   9.5944   1.0037   5.5293   1.6255 4.065041 1.910401 
1 1 1   35   10    7 o   16.268   0.5964  273.000   19.382  259.375   27.507  286.433   27.313   15.850   0.8677   16.685   0.8185 -0.8351851 1.192833 
1 1 1   35   10    8 o   9.9616   0.7417  104.601   14.665   90.049   20.661  119.377   20.819   9.2275   1.1195   10.696   0.9732 -1.468303 1.483422 
1 1 1   35   10    9 o   7.8147   0.8653   65.664   13.521   63.969   19.078   67.375   19.164   7.7070   1.2377   7.9223   1.2095 -0.2152948 1.730561 
1 1 1   35   10   10 o   4.3049   1.0844   19.019   12.049   12.237   17.093   25.716   16.986   3.8484   1.5141   4.7614   1.5528 -0.9129777 2.168805 
1 1 1   35   10   11 o   6.1547   1.0384   43.523   12.772   32.421   17.419   56.430   18.782   5.2621   1.5502   7.0472   1.3819 -1.785147 2.076773 
1 1 1   35   10   12 o   6.3482   1.0397   46.862   13.037   37.796   18.188   56.442   18.697   5.6545   1.5583   7.0419   1.3769 -1.387360 2.079445 
1 1 1   35   10   13 o   4.6763   1.0901   24.142   12.295   14.577   17.040   34.529   17.757   3.9585   1.5246   5.3941   1.5584 -1.435685 2.180157 
1 1 1   35   10   14 o   5.5890   1.0775   37.282   12.475   31.638   17.563   43.030   17.724   5.1461   1.5662   6.0319   1.4802 -0.8858595 2.155050 
1 1 1   35   10   15 o   3.6729   0.9541   4.2249   11.538 -19.5729   16.082   29.464   16.562   2.3905   1.1493   4.9554   1.5234 -2.564892 1.908269 
1 1 1   35   10   16 o   4.8453   1.0896   28.244   12.481   37.830   17.166   17.492   18.180   5.5800   1.5040   4.1106   1.5769 1.469397 2.179147 
1 1 1   35   10   17 o   3.0261   0.9805  -7.5373   13.411 -13.7903   18.126   0.0276   19.937   2.7223   1.2832   3.3299   1.4829 -0.6075661 1.960962 
1 1 1   35   10   18 o   4.4605   1.0684   21.527   13.821   41.256   18.228  -5.1569   21.199   5.7181   1.5535   3.2029   1.4671 2.515181 2.136755 
1 1 1   35   11    0 o   5.2811   1.0021   29.862   12.021   10.991   16.836   49.486   17.168   3.8374   1.5050   6.7248   1.3236 -2.887434 2.004205 
1 1 1   35   11    1 o   11.576   0.6572  138.372   15.174  125.507   21.278  151.684   21.644   11.014   0.9659   12.139   0.8915 -1.124346 1.314471 
1 1 1   35   11    2 o   5.8943   1.0527   38.984   12.457   34.277   17.456   43.868   17.782   5.5211   1.5287   6.2675   1.4477 -0.7463665 2.105417 
1 1 1   35   11    3 o   10.033   0.7364  106.197   14.544  124.074   20.274   87.243   20.875   10.957   0.9252   9.1092   1.1458 1.847602 1.472709 
1 1 1   35   11    4 f   4.0162   1.0630   14.103   11.709   19.495   16.514   8.6512   16.605   4.3660   1.5304   3.6664   1.4757 0.6995416 2.126044 
1 1 1   35   11    5 o   11.034   0.6843  126.646   15.086  130.872   21.150  122.269   21.525   11.233   0.9415   10.835   0.9933 0.3974581 1.368572 
1 1 1   35   11    6 o   4.2250   1.0868   16.911   12.080   11.032   16.739   23.301   17.450   3.8009   1.4974   4.6490   1.5754 -0.8480783 2.173532 
1 1 1   35   11    7 o   4.3826   1.0604   18.707   12.041   6.2772   17.025   31.148   17.033   3.5402   1.4675   5.2251   1.5312 -1.684973 2.120874 
1 1 1   35   11    8 o   5.2035   1.0881   31.112   12.333   24.182   17.511   37.935   17.373   4.6744   1.5782   5.7326   1.4985 -1.058159 2.176267 
1 1 1   35   11    9 o   3.4056   0.9577   0.8548   11.531   20.479   16.068 -19.9853   16.558   4.3534   1.5105   2.4579   1.1776 1.895522 1.915303 
1 1 1   35   11   10 o   12.568   0.6481  165.530   16.291  166.047   23.065  165.014   23.012   12.588   0.9162   12.548   0.9170 0.3970528E-01 1.296247 
1 1 1   35   11   11 o   8.8304   0.7755   83.656   13.657   89.491   19.168   77.639   19.463   9.1707   1.0451   8.4902   1.1462 0.6805658 1.551093 
1 1 1   35   11   12 o   5.5530   1.0795   36.445   12.495   42.849   17.730   30.126   17.611   6.0472   1.4784   5.0588   1.5735 0.9883766 2.159033 
1 1 1   35   11   13 f   3.9903   1.0775   15.255   12.008   12.246   16.697   18.479   17.282   3.7816   1.4937   4.1990   1.5532 -0.4174328 2.154919 
1 1 1   35   11   14 o   3.5703   1.0351   8.2616   11.999   14.173   17.018   2.4174   16.921   3.8877   1.5163   3.2528   1.4094 0.6349552 2.070135 
1 1 1   35   11   15 o   4.3198   1.0737   20.653   11.910   28.841   16.820   12.419   16.868   4.8834   1.5407   3.7562   1.4957 1.127250 2.147323 
1 1 1   35   11   16 o   2.6231   0.8662 -11.2647   11.220 -15.9338   15.327  -5.8737   16.470   2.4029   1.1462   2.8434   1.2989 -0.4404492 1.732346 
1 1 1   35   11   17 o   3.2468   1.0053  -2.7547   13.221 -17.8702   18.246   13.955   19.185   2.6046   1.2447   3.8890   1.5789 -1.284400 2.010523 
1 1 1   35   12    0 o   12.972   0.7566  169.176   18.580  196.494   32.873  156.353   22.523   13.639   1.2051   12.306   0.9151 1.332953 1.513198 
1 1 1   35   12    1 o   5.8850   1.1963   40.095   14.344   36.099   25.745   41.894   17.273   5.6528   1.9135   6.1172   1.4364 -0.4644384 2.392661 
1 1 1   35   12    2 f   4.2944   1.1455   16.951   13.669   3.4750   24.432   23.090   16.491   3.9591   1.7045   4.6298   1.5310 -0.6707492 2.291096 
1 1 1   35   12    3 o   4.2579   1.0896   16.123   13.752 -12.9550   24.594   29.349   16.587   3.4039   1.5669   5.1119   1.5146 -1.708067 2.179226 
1 1 1   35   12    4 o   15.098   0.7498  237.863   21.264  242.731   37.098  235.482   25.949   15.092   1.2291   15.105   0.8590 -0.1325703E-01 1.499526 
1 1 1   35   12    5 o   10.639   0.9245  127.756   17.667  106.594   31.211  137.734   21.431   9.7692   1.5974   11.510   0.9310 -1.740485 1.848930 
1 1 1   35   12    6 o   9.5071   0.8097   96.047   15.323   97.642   22.858   94.745   20.648   9.5523   1.1965   9.4618   1.0911 0.9049797E-01 1.619308 
1 1 1   35   12    7 f   13.394   0.6406  189.195   16.952  163.856   24.657  211.911   23.346   12.482   0.9877   14.307   0.8159 -1.824997 1.281114 
1 1 1   35   12    8 o   4.0487   1.0609   15.267   11.798   23.071   16.670   7.4348   16.701   4.5531   1.5398   3.5442   1.4599 1.008913 2.121852 
1 1 1   35   12    9 o   5.1057   1.0406   28.822   12.081   14.155   16.543   45.583   17.684   3.9261   1.5047   6.2852   1.4379 -2.359117 2.081280 
1 1 1   35   12   10 o   6.9423   0.9816   54.535   13.118   48.168   17.691   62.313   19.553   6.4742   1.4065   7.4105   1.3697 -0.9362922 1.963242 
1 1 1   35   12   11 o   4.7008   0.9810   22.125   12.111   45.464   16.995  -1.9549   17.262   6.2818   1.3895   3.1197   1.3851 3.162083 1.961937 
1 1 1   35   12   12 o   4.7704   1.0646   25.846   12.221   38.391   17.079   12.685   17.494   5.6925   1.4847   3.8482   1.5261 1.844290 2.129179 
1 1 1   35   12   13 o   3.1249   0.8858  -8.1556   10.963 -38.0075   15.603   20.948   15.406   1.9504   0.9741   4.2995   1.4798 -2.349056 1.771665 
1 1 1   35   12   14 o   7.6747   0.8844   66.445   13.256   61.203   18.559   71.904   18.940   7.2810   1.3232   8.0684   1.1737 -0.7874460 1.768732 
1 1 1   35   12   15 o   3.2400   0.9817   3.3525   11.544  -2.3432   16.558   8.7389   16.102   2.9909   1.3402   3.4891   1.4349 -0.4982300 1.963453 
1 1 1   35   12   16 o   3.7279   1.0120   11.911   11.368   23.233   16.028   0.4515   16.125   4.4024   1.5097   3.0534   1.3479 1.348972 2.023909 
1 1 1   35   12   17 o   3.7480   1.1099   10.801   13.941   8.5379   18.965   13.462   20.563   3.5930   1.5229   3.9030   1.6149 -0.3099766 2.219713 
1 1 1   35   13    0 o   3.0815   0.9253  -1.9012   10.714   10.311   15.005 -14.6078   15.305   3.6524   1.4240   2.5106   1.1821 1.141749 1.850662 
1 1 1   35   13    1 o   11.032   0.6699  126.230   14.677  107.493   20.314  146.691   21.228   10.153   1.0004   11.911   0.8911 -1.758167 1.339759 
1 1 1   35   13    2 o   11.441   0.6769  136.441   15.457  128.309   22.035  144.318   21.689   11.088   0.9937   11.795   0.9194 -0.7069254 1.353767 
1 1 1   35   13    3 o   4.8397   1.1805   26.030   13.916   15.943   24.893   30.615   16.783   4.4901   1.8070   5.1894   1.5197 -0.6992331 2.361088 
1 1 1   35   13    4 o   3.6945   1.0565   6.8908   13.280 -18.4002   23.776   18.359   16.011   3.1612   1.4836   4.2279   1.5045 -1.066669 2.112981 
1 1 1   35   13    5 o   9.3622   0.9326   94.363   16.318   99.097   28.824   92.131   19.796   9.3955   1.5339   9.3288   1.0610 0.6671047E-01 1.865109 
1 1 1   35   13    6 o   5.6266   1.1981   38.832   14.669   29.425   25.281   43.607   18.011   5.1194   1.8812   6.1338   1.4842 -1.014307 2.396183 
1 1 1   35   13    7 o   6.6038   1.0702   41.663   14.495   87.590   25.668   20.159   17.563   8.8442   1.4511   4.3633   1.5733 4.480860 2.140323 
1 1 1   35   13    8 o   3.8309   1.0936   10.495   13.384  -5.4797   23.714   17.961   16.213   3.4979   1.5824   4.1639   1.5100 -0.6660223 2.187253 
1 1 1   35   13    9 o   6.8812   1.1217   62.329   15.547   33.072   26.861   77.067   19.065   5.2982   1.9402   8.4643   1.1262 -3.166012 2.243407 
1 1 1   35   13   10 o   6.2500   1.1721   41.905   14.707   70.872   25.559   27.566   17.983   7.6389   1.7150   4.8610   1.5983 2.777947 2.344275 
1 1 1   35   13   11 o   6.2990   1.0151   47.038   12.659   35.294   18.046   58.417   17.763   5.4149   1.5730   7.1830   1.2836 -1.768025 2.030216 
1 1 1   35   13   12 o   4.4710   1.0170   17.241   12.318   43.300   18.494  -3.5368   16.514   5.9816   1.5375   2.9603   1.3315 3.021309 2.033933 
1 1 1   35   13   13 o   3.2659   0.9973   2.0786   12.019   8.8041   17.643  -3.7453   16.417   3.5989   1.4930   2.9329   1.3226 0.6659634 1.994633 
1 1 1   35   13   14 o   5.3558   0.9431   32.816   12.800   2.0611   18.542   60.817   17.692   3.3250   1.4574   7.3867   1.1976 -4.061722 1.886279 
1 1 1   35   13   15 o   4.8303   1.0835   28.208   12.189   18.581   16.854   38.764   17.650   4.0900   1.5297   5.5707   1.5350 -1.480753 2.167046 
1 1 1   35   13   16 o   3.6661   1.0502   11.924   11.978   12.705   16.488   11.051   17.430   3.6905   1.4758   3.6417   1.4947 0.4874420E-01 2.100478 
1 1 1   35   14    0 o   3.9836   1.0471   14.302   11.242   9.5870   15.387   19.701   16.466   3.6161   1.4322   4.3510   1.5280 -0.7349133 2.094286 
1 1 1   35   14    1 o   10.716   0.6769  120.255   14.455  128.673   20.163  111.356   20.733   11.126   0.9061   10.305   1.0059 0.8210316 1.353847 
1 1 1   35   14    2 o   4.0218   1.0142   13.597   11.632  -2.6235   17.061   27.685   15.901   3.1089   1.3788   4.9347   1.4877 -1.825800 2.028372 
1 1 1   35   14    3 f   3.7074   1.0665   9.2102   12.297   8.6033   19.051   9.6437   16.101   3.7735   1.5573   3.6412   1.4575 0.1323080 2.133020 
1 1 1   35   14    4 o   5.6569   0.9659   38.505   12.804   8.2006   19.721   60.590   16.836   3.7855   1.5752   7.5283   1.1182 -3.742722 1.931710 
1 1 1   35   14    5 o   2.8722   0.9282 -11.5048   11.998   2.0126   18.499 -21.3181   15.762   3.4060   1.4747   2.3383   1.1276 1.067659 1.856413 
1 1 1   35   14    6 f   8.4445   0.8531   77.101   14.262   78.683   21.814   75.919   18.849   8.4749   1.2870   8.4141   1.1200 0.6070995E-01 1.706111 
1 1 1   35   14    7 o   3.1734   0.9117  -4.2189   11.061   18.405   15.410 -28.2620   15.886   4.1650   1.4767   2.1819   1.0698 1.983076 1.823492 
1 1 1   35   14    8 o   7.1788   0.9285   57.659   13.038   53.557   18.363   61.828   18.515   6.8342   1.3908   7.5234   1.2305 -0.6891513 1.856983 
1 1 1   35   14    9 o   5.7332   1.1472   42.506   14.634   22.721   24.949   52.884   18.068   4.6857   1.8336   6.7806   1.3793 -2.094891 2.294455 
1 1 1   35   14   10 o   6.1908   1.1964   46.767   14.656   49.430   25.561   45.463   17.889   6.1830   1.8911   6.1986   1.4660 -0.1562357E-01 2.392788 
1 1 1   35   14   11 o   3.1457   1.0051  -8.8574   12.901   9.3279   22.190 -18.1433   15.857   3.8861   1.6472   2.4053   1.1524 1.480711 2.010276 
1 1 1   35   14   12 o   5.9055   1.2183   43.729   14.766   46.430   25.516   42.369   18.106   5.9135   1.9010   5.8975   1.5241 0.1602888E-01 2.436535 
1 1 1   35   14   13 o   5.3430   1.1763   37.705   14.509   24.028   25.016   44.637   17.810   4.6232   1.8277   6.0628   1.4814 -1.439576 2.352671 
1 1 1   35   14   14 o   5.6783   1.2413   43.237   14.944   38.213   29.749   44.932   17.282   5.2836   2.0195   6.0730   1.4440 -0.7893777 2.482650 
1 1 1   35   14   15 o   5.5383   1.1264   45.539   15.575   4.4983   31.733   58.564   17.876   4.0344   1.8273   7.0423   1.3176 -3.007939 2.252805 
1 1 1   35   15    0 o   6.8740   0.9337   53.060   12.461   65.493   17.594   40.550   17.650   7.8318   1.1233   5.9162   1.4919 1.915617 1.867491 
1 1 1   35   15    1 o   10.803   0.6723  122.546   14.517  117.305   20.480  127.838   20.580   10.561   0.9696   11.045   0.9316 -0.4849052 1.344654 
1 1 1   35   15    2 o   10.152   0.7528  109.550   14.794  147.125   21.749   77.197   20.182   11.852   0.9176   8.4533   1.1937 3.398321 1.505623 
1 1 1   35   15    3 o   6.6205   1.0378   49.563   13.336   61.882   20.473   40.482   17.577   7.3488   1.4444   5.8923   1.4905 1.456484 2.075550 
1 1 1   35   15    4 o   6.3785   1.0340   45.537   13.078   65.699   20.153   30.870   17.188   7.6178   1.3733   5.1392   1.5462 2.478624 2.067990 
1 1 1   35   15    5 f   4.3984   1.0789   17.677   12.480   35.168   18.956   4.2946   16.581   5.4368   1.6211   3.3601   1.4240 2.076689 2.157702 
1 1 1   35   15    6 o   5.0235   1.1297   28.548   13.120   39.979   19.447   18.999   17.775   5.7737   1.6188   4.2733   1.5763 1.500422 2.259461 
1 1 1   35   15    7 o   3.1745   0.9613   2.7187   10.890   3.6028   15.340   1.8204   15.462   3.2145   1.3663   3.1346   1.3527 0.7993269E-01 1.922676 
1 1 1   35   15    8 o   8.6455   0.7749   80.765   13.385   84.474   18.924   77.051   18.936   8.8603   1.0679   8.4306   1.1230 0.4297218 1.549718 
1 1 1   35   15    9 o   3.5234   1.0210   7.8359   11.851  -0.6263   17.928   14.404   15.794   3.1976   1.4160   3.8493   1.4714 -0.6516967 2.042060 
1 1 1   35   15   10 o   4.4226   1.1089   21.820   12.389   28.545   18.373   16.213   16.776   4.8558   1.6165   3.9895   1.5185 0.8662820 2.217838 
1 1 1   35   15   11 o   4.8807   1.0455   27.919   12.547   9.3422   18.233   44.631   17.293   3.6534   1.5169   6.1080   1.4392 -2.454540 2.091049 
1 1 1   35   15   12 o   6.2440   1.2363   50.500   15.080   50.062   29.488   50.655   17.548   5.9557   2.0475   6.5322   1.3861 -0.5764537 2.472531 
1 1 1   35   15   13 o   8.2839   1.1029   76.313   16.401  110.850   30.786   62.626   19.380   9.3240   1.7141   7.2438   1.3883 2.080207 2.205760 
1 1 1   35   15   14 o   3.4928   1.0672   6.2487   13.454 -12.1541   26.936   12.366   15.530   3.3591   1.5773   3.6265   1.4380 -0.2673705 2.134428 
1 1 1   35   16    0 o   5.5129   1.0328   35.063   11.765   44.274   17.033   26.658   16.270   6.2100   1.4043   4.8159   1.5148 1.394040 2.065578 
1 1 1   35   16    1 o   3.1180   0.9465   1.4390   10.711   5.8899   15.167  -2.9896   15.129   3.3410   1.3851   2.8951   1.2903 0.4459231 1.892958 
1 1 1   35   16    2 o   3.9971   1.0218   11.261   11.527   30.205   17.761  -2.5244   15.151   5.0785   1.5802   2.9156   1.2959 2.162916 2.043628 
1 1 1   35   16    3 o   4.0821   1.0857   16.432   12.002   15.074   18.325   17.452   15.883   4.0559   1.5758   4.1083   1.4938 -0.5241251E-01 2.171320 
1 1 1   35   16    4 o   4.0049   1.0894   15.103   12.170   13.541   19.359   16.124   15.648   4.0100   1.6006   3.9998   1.4783 0.1017046E-01 2.178824 
1 1 1   35   16    5 o   3.7323   1.0500   9.6972   12.841 -11.6240   22.463   20.048   15.651   3.1924   1.4793   4.2722   1.4903 -1.079846 2.099904 
1 1 1   35   16    6 o   6.8181   1.1006   55.552   14.322   55.154   23.494   55.788   18.067   6.6583   1.7436   6.9779   1.3433 -0.3195982 2.201102 
1 1 1   35   16    7 o   4.6945   1.0326   24.697   12.149   6.9929   17.633   40.700   16.764   3.5270   1.4802   5.8620   1.4402 -2.334982 2.065226 
1 1 1   35   16    8 o   6.1783   1.1533   48.422   14.334   41.887   23.956   52.066   17.889   5.6886   1.8434   6.6680   1.3866 -0.9794273 2.306699 
1 1 1   35   16    9 o   7.1799   1.0210   53.305   14.554  106.899   24.805   25.167   17.974   9.7521   1.2718   4.6077   1.5977 5.144364 2.042059 
1 1 1   35   16   10 o   2.9005   0.9483 -10.2593   12.295   0.5988   20.647 -16.2249   15.304   3.4078   1.5138   2.3931   1.1426 1.014741 1.896610 
1 1 1   35   16   11 o   8.4975   1.0008   85.408   15.447   83.883   26.625   86.182   18.964   8.1366   1.6913   8.8584   1.0704 -0.7218084 2.001583 
1 1 1   35   16   12 o   3.9492   1.1266   15.105   14.040  -3.6415   27.535   21.692   16.321   3.6224   1.6639   4.2761   1.5193 -0.6537144 2.253193 
1 1 1   35   17    0 o   4.3192   1.0746   19.971   11.524   23.979   17.114   16.646   15.588   4.6016   1.5601   4.0368   1.4781 0.5648122 2.149115 
1 1 1   35   17    1 o   7.5204   0.8483   61.108   12.707   67.627   19.019   55.852   17.077   7.8757   1.2075   7.1650   1.1917 0.7107568 1.696528 
1 1 1   35   17    2 o   4.7777   1.1342   26.353   12.589   26.429   20.405   26.306   15.996   4.7982   1.6994   4.7572   1.5027 0.4092550E-01 2.268492 
1 1 1   35   17    3 o   4.4689   1.0974   23.444   13.837 -24.0222   32.513   33.944   15.292   3.5497   1.6865   5.3882   1.4046 -1.838531 2.194837 
1 1 1   35   17    4 o   4.5244   1.2485   19.772   14.137   25.454   30.763   18.251   15.917   4.9218   1.9989   4.1269   1.4962 0.7948761 2.496901 
1 1 1   35   17    5 o   2.8347   0.9710 -16.6819   13.001 -29.4087   30.408 -13.8351   14.381   3.2848   1.5795   2.3846   1.1297 0.9002087 1.941927 
1 1 1   35   17    6 o   5.1144   1.3193   28.193   15.229   44.699   32.346   23.492   17.263   5.7334   2.1241   4.4954   1.5654 1.238028 2.638564 
1 1 1   35   17    7 o   2.5627   0.8627 -15.6352   11.815 -21.9015   19.665 -12.0950   14.781   2.6519   1.2739   2.4735   1.1637 0.1784151 1.725396 
1 1 1   35   17    8 o   7.5068   1.0834   64.364   14.995   82.056   26.343   55.885   18.238   8.1143   1.6787   6.8993   1.3700 1.214930 2.166744 
1 1 1   35   17    9 o   4.2757   1.0519   20.127   12.168   5.3051   18.079   32.402   16.452   3.4226   1.4697   5.1288   1.5054 -1.706217 2.103846 
1 1 1   35   17   10 o   4.5175   1.0953   24.385   12.141   31.663   17.616   17.800   16.756   5.0092   1.5763   4.0257   1.5211 0.9835005 2.190516 
1 1 1   35   17   11 o   3.1237   0.9699   1.6228   11.614   3.5279   17.216   0.0317   15.733   3.2560   1.4162   2.9914   1.3255 0.2645962 1.939702 
1 1 1   35   18    0 o   8.4959   1.0527   83.555   17.497   90.217   25.378   77.519   24.156   8.9043   1.4250   8.0874   1.5499 0.8169470 2.105407 
1 1 1   35   18    1 o   4.2595   1.1780   16.840   14.807   25.820   21.626   8.9150   20.316   4.7348   1.7398   3.7842   1.5885 0.9506655 2.355907 
1 1 1   35   18    2 o   4.1368   1.1934   14.632   14.643   15.408   26.939   14.306   17.445   4.3612   1.8298   3.9124   1.5326 0.4487941 2.386867 
1 1 1   35   18    3 o   4.1106   1.2197  -2.8361   15.032   42.478   32.034 -15.6327   17.023   5.6339   2.1085   2.5874   1.2267 3.046444 2.439401 
1 1 1   35   18    4 o   6.9463   1.2734   65.292   17.315   51.289   34.999   69.830   19.924   5.9997   2.2120   7.8929   1.2621 -1.893157 2.546783 
1 1 1   35   18    5 o   3.6804   1.0382  -3.2589   13.370   31.464   21.240 -26.0488   17.207   5.0280   1.7372   2.3328   1.1373 2.695156 2.076310 
1 1 1   35   18    6 o   3.8052   1.0971   11.862   12.451   13.797   22.250   10.980   15.023   4.0522   1.6785   3.5583   1.4133 0.4938483 2.194279 
1 1 1   35   18    7 o   4.3756   1.0648   22.172   11.997   11.089   17.721   31.549   16.300   3.6892   1.5099   5.0621   1.5018 -1.372900 2.129576 
1 1 1   35   18    8 o   4.9113   1.1208   30.357   12.532   30.866   17.922   29.870   17.531   4.9448   1.5936   4.8778   1.5765 0.6696224E-01 2.241672 
1 1 1   35   18    9 o   4.0554   1.0769   18.437   11.842   17.367   17.314   19.378   16.233   4.0027   1.5381   4.1082   1.5077 -0.1054602 2.153792 
1 1 1   35   19    0 o   8.3538   0.9387   76.493   14.840   54.289   19.182  109.603   23.423   6.7479   1.4634   9.9597   1.1759 -3.211837 1.877323 
1 1 1   35   19    1 o   7.1897   1.0454   61.645   14.496   63.828   18.782   58.428   22.797   7.5536   1.2433   6.8258   1.6810 0.7277799 2.090824 
1 1 1   35   19    2 f   4.3070   1.1557   19.052   14.506   29.807   19.718   6.3665   21.416   4.9200   1.6746   3.6939   1.5930 1.226110 2.311307 
1 1 1   35   19    3 o   6.1552   1.2103   48.556   15.532   54.442   22.031   42.739   21.900   6.5619   1.6735   5.7486   1.7489 0.8132381 2.420528 
1 1 1   35   19    4 o   7.0519   1.1111   62.844   16.211   36.061   23.054   89.038   22.800   5.2593   1.8103   8.8444   1.2889 -3.585034 2.222239 
1 1 1   35   19    5 o   3.5777   1.0735   6.4784   13.847  -4.2063   20.571   15.331   18.725   3.2027   1.4586   3.9527   1.5753 -0.7500672 2.146905 
1 1 1   35   19    6 o   3.0281   0.9727  -9.0517   13.797 -29.0843   20.616   7.1964   18.567   2.5411   1.2401   3.5151   1.4989 -0.9740217 1.945367 
1 1 1   35   19    7 o   4.1145   1.0719   12.381   13.144  -6.0914   17.302   37.587   20.211   2.8761   1.3203   5.3529   1.6889 -2.476836 2.143729 
1 1 1   35   20    0 o   5.4944   1.0938   37.578   12.563   40.553   17.735   34.581   17.798   5.7281   1.5221   5.2608   1.5712 0.4672570 2.187593 
1 1 1   35   20    1 o   5.8497   1.0691   43.366   12.987   53.620   17.649   31.258   19.178   6.7279   1.3584   4.9714   1.6513 1.756493 2.138288 
1 1 1   35   20    2 f   8.6295   0.8923   84.845   14.836  103.965   21.870   68.543   20.194   9.6627   1.1317   7.5964   1.3800 2.066364 1.784672 
1 1 1   35   20    3 o   3.3242   1.0358   2.3037   13.295   3.6310   20.212   1.2913   17.652   3.4555   1.5179   3.1929   1.4099 0.2626321 2.071676 
1 1 1   35   20    4 o   4.2704   1.1332   21.112   13.449   13.466   20.600   26.791   17.754   3.9051   1.6162   4.6357   1.5890 -0.7305672 2.266459 
1 1 1   35   21    0 o   3.6694   1.0361   11.953   11.626   17.485   16.737   6.7943   16.162   3.9931   1.5175   3.3457   1.4113 0.6473992 2.072295 
1 1 1   36    0    0 o   3.6915   1.4890   17.898   17.483   9.3544   23.246   29.022   26.526   3.1068   1.9149   4.2762   2.2808 -0.000000 0.000000 
1 1 1   36    0    1 o   6.3266   1.5759   57.243   19.012   68.243   25.500   43.476   28.527   7.4143   1.9899   5.2389   2.4442 -0.000000 0.000000 
1 1 1   36    0    2 o   3.2503   1.3488   1.0698   16.936 -22.1827   22.454   31.750   25.792   2.0508   1.4387   4.4498   2.2819 -0.000000 0.000000 
1 1 1   36    0    3 o   5.4585   1.1639   27.108   17.922 -19.6177   23.828   87.978   27.196   2.1918   1.5251   8.7253   1.7586 -0.000000 0.000000 
1 1 1   36    0    4 o   6.6755   1.3582   57.778   19.023   21.965   25.585  102.053   28.447   3.8237   2.1667   9.5274   1.6383 -0.000000 0.000000 
1 1 1   36    0    5 o   2.9574   1.2679  -8.2270   17.354   26.901   23.866 -47.6437   25.281   4.1056   2.1711   1.8091   1.3100 -0.000000 0.000000 
1 1 1   36    0    6 o   3.3022   1.3621   9.5801   17.179   27.639   22.931 -13.5177   25.934   4.1504   2.1462   2.4541   1.6779 -0.000000 0.000000 
1 1 1   36    0    7 o   5.8424   1.6503   51.377   19.024   56.393   25.547   45.133   28.504   6.3769   2.2175   5.3078   2.4448 -0.000000 0.000000 
1 1 1   36    0    8 o   3.7260   1.5016   19.770   17.632   12.750   23.577   28.679   26.559   3.2507   1.9676   4.2013   2.2689 -0.000000 0.000000 
1 1 1   36    0    9 o   4.5530   1.4536   30.416   17.931   52.655   24.286   3.7677   26.585   6.1161   2.1777   2.9899   1.9261 -0.000000 0.000000 
1 1 1   36    0   10 o   2.1551   1.0552 -15.2218   15.508 -12.0990   20.303 -19.5955   24.027   2.1290   1.4632   2.1812   1.5209 -0.000000 0.000000 
1 1 1   36    0   11 o   3.2068   1.3898   11.793   17.111   7.6177   23.421   16.574   25.060   2.9711   1.8705   3.4424   2.0559 -0.000000 0.000000 
1 1 1   36    0   12 o   3.4893   1.3393   5.1235   16.933 -26.2018   23.249   40.512   24.710   1.9913   1.4102   4.9874   2.2773 -0.000000 0.000000 
1 1 1   36    0   13 o   12.078   1.0097  159.753   23.472  153.518   32.411  166.630   34.037   11.824   1.4255   12.332   1.4302 -0.000000 0.000000 
1 1 1   36    0   14 o   2.8185   1.2858   2.4866   17.238   11.087   23.693  -7.1845   25.125   3.1114   1.9247   2.5256   1.7055 -0.000000 0.000000 
1 1 1   36    0   15 o   4.0614   1.6276   25.712   19.061   19.878   22.919   38.796   34.324   3.5247   2.0285   4.5982   2.5459 -0.000000 0.000000 
1 1 1   36    0   16 o   8.7681   1.5517   98.321   22.937   92.633   28.986  107.847   37.514   8.6463   1.9175   8.8898   2.4402 -0.000000 0.000000 
1 1 1   36    0   17 o   2.8081   1.3133   0.6516   18.418  -1.2599   23.083   4.0012   30.556   2.5643   1.7010   3.0520   2.0014 -0.000000 0.000000 
1 1 1   36    0   18 o   6.8229   1.3642   77.322   21.013  111.455   26.798   22.833   33.858   9.8870   1.4456   3.7588   2.3141 -0.000000 0.000000 
1 1 1   36    0   19 o   5.9354   1.6977   63.628   21.858   71.241   26.016   45.361   40.302   7.2164   2.0783   4.6544   2.6850 -0.000000 0.000000 
1 1 1   36    1    0 o   9.0053   0.8008   84.856   14.127   64.616   19.587  106.799   20.395   7.8416   1.2489   10.169   1.0028 -2.327550 1.601681 
1 1 1   36    1    1 o   13.023   0.6306  174.337   16.381  159.980   23.152  188.730   23.181   12.472   0.9282   13.575   0.8538 -1.103370 1.261140 
1 1 1   36    1    2 o   6.8969   0.9702   52.114   13.060   42.582   18.860   60.897   18.103   6.1698   1.5347   7.6240   1.1873 -1.454188 1.940348 
1 1 1   36    1    3 o   3.0534   0.9508  -4.7056   11.624   4.1455   16.458 -13.5158   16.420   3.4279   1.4337   2.6789   1.2493 0.7489393 1.901660 
1 1 1   36    1    4 o   4.7361   1.1216   23.792   12.507   23.827   17.596   23.757   17.779   4.7363   1.5821   4.7360   1.5903 0.2951622E-03 2.243206 
1 1 1   36    1    5 o   6.9141   0.9742   52.203   13.205   45.170   18.720   59.169   18.629   6.3478   1.4986   7.4804   1.2452 -1.132638 1.948384 
1 1 1   36    1    6 o   6.8457   0.9778   51.736   13.108   60.873   18.273   42.052   18.814   7.5930   1.2033   6.0985   1.5417 1.494576 1.955661 
1 1 1   36    1    7 f   3.8141   1.0308   8.0938   12.124  -6.8986   17.103   23.237   17.189   2.9698   1.3436   4.6584   1.5636 -1.688620 2.061610 
1 1 1   36    1    8 o   4.5814   1.1078   21.921   12.398   27.910   17.629   16.059   17.440   5.0015   1.5772   4.1612   1.5561 0.8403883 2.215614 
1 1 1   36    1    9 o   9.2890   0.8118   92.851   14.621  117.865   20.710   67.992   20.646   10.630   0.9741   7.9475   1.2989 2.682930 1.623545 
1 1 1   36    1   10 o   4.2496   0.9465   9.6783   11.772   41.134   17.532 -16.1448   15.885   5.9901   1.4736   2.5091   1.1882 3.481002 1.892983 
1 1 1   36    1   11 o   4.9048   1.0631   26.132   12.594   42.464   17.844   9.9206   17.778   6.0535   1.4851   3.7562   1.5217 2.297327 2.126237 
1 1 1   36    1   12 o   6.9220   1.0063   54.865   13.466   53.838   18.987   55.905   19.100   6.8499   1.4320   6.9941   1.4141 -0.1442595 2.012511 
1 1 1   36    1   13 o   4.3108   1.1083   19.460   12.416   16.515   17.554   22.407   17.563   4.1146   1.5564   4.5071   1.5784 -0.3924866 2.216666 
1 1 1   36    1   14 o   8.3482   0.9568   84.065   14.364  122.132   19.906   42.706   20.749   10.769   0.9242   5.9269   1.6757 4.842587 1.913696 
1 1 1   36    1   15 o   3.3864   0.9839  -0.8667   12.329   20.023   17.475 -21.5682   17.396   4.2976   1.5663   2.4753   1.1914 1.822266 1.967899 
1 1 1   36    1   16 o   2.4461   0.8378 -24.1484   12.641 -25.0312   17.706 -23.2307   18.053   2.4089   1.1696   2.4833   1.1998 -0.7434797E-01 1.675582 
1 1 1   36    1   17 o   3.4184   1.0374   3.2616   13.065  -5.4339   18.468   11.973   18.484   3.0337   1.3818   3.8030   1.5476 -0.7692559 2.074700 
1 1 1   36    1   18 o   5.0460   1.1914   32.389   14.109   33.011   20.199   31.796   19.716   5.0842   1.6950   5.0078   1.6747 0.7640696E-01 2.382770 
1 1 1   36    1   19 o   3.9778   1.1330   15.613   13.914   18.579   18.389   11.641   21.280   4.1063   1.5832   3.8492   1.6213 0.2570975 2.266048 
1 1 1   36    2    0 f   6.0823   1.0333   40.705   12.870   24.811   17.749   58.331   18.690   4.8294   1.5879   7.3353   1.3227 -2.505991 2.066573 
1 1 1   36    2    1 o   15.249   0.6024  238.181   18.362  228.257   25.850  248.290   26.088   14.923   0.8661   15.576   0.8374 -0.6534538 1.204765 
1 1 1   36    2    2 o   3.9075   1.0277   11.087   11.530   22.729   16.306  -0.5555   16.307   4.6320   1.5219   3.1830   1.3813 1.449053 2.055305 
1 1 1   36    2    3 f   7.2016   0.9550   56.197   13.406   47.862   18.865   64.702   19.055   6.5595   1.4739   7.8436   1.2147 -1.284136 1.909958 
1 1 1   36    2    4 o   4.1536   1.0831   14.986   12.235   22.832   17.339   7.2053   17.268   4.6560   1.5704   3.6511   1.4919 1.004926 2.166099 
1 1 1   36    2    5 o   8.1709   0.8504   70.462   13.847   63.571   19.497   77.476   19.670   7.7474   1.2583   8.5944   1.1444 -0.8470001 1.700865 
1 1 1   36    2    6 o   3.6180   0.9788   2.0012   11.939   24.052   16.812 -20.4311   16.957   4.7186   1.5451   2.5173   1.2022 2.201295 1.957685 
1 1 1   36    2    7 o   9.9296   0.7526  103.224   14.920   96.255   21.055  110.253   21.145   9.5781   1.0991   10.281   1.0283 -0.7029181 1.505167 
1 1 1   36    2    8 o   7.1462   0.9671   59.359   13.307   86.074   18.495   30.683   19.161   9.0781   1.0186   5.2142   1.6443 3.863900 1.934292 
1 1 1   36    2    9 o   7.2046   0.9759   58.930   13.558   37.231   19.211   80.466   19.138   5.6763   1.6151   8.7329   1.0958 -3.056589 1.951707 
1 1 1   36    2   10 o   3.6925   1.0538   9.0414   12.079   12.903   17.280   5.3514   16.892   3.9173   1.5279   3.4676   1.4516 0.4496565 2.107502 
1 1 1   36    2   11 o   4.4090   1.0849   20.983   11.766   23.693   16.707   18.317   16.573   4.6040   1.5416   4.2141   1.5269 0.3898401 2.169813 
1 1 1   36    2   12 o   4.2963   1.0432   17.798   12.113   32.419   16.788   1.9234   17.494   5.2699   1.5132   3.3226   1.4363 1.947323 2.086365 
1 1 1   36    2   13 o   3.6556   1.0421   9.7207   11.696   8.6571   15.914   10.970   17.246   3.5476   1.4388   3.7637   1.5078 -0.2161067 2.084128 
1 1 1   36    2   14 o   3.0727   0.9572  -2.4840   11.643  -9.6106   16.018   5.4993   16.954   2.7094   1.2533   3.4360   1.4472 -0.7266333 1.914443 
1 1 1   36    2   15 o   5.1544   1.1759   32.352   13.982   26.656   20.599   37.218   19.041   4.7832   1.7061   5.5256   1.6188 -0.7423978 2.351841 
1 1 1   36    2   16 o   4.3915   1.1296   21.339   13.235   28.451   18.153   13.268   19.338   4.8538   1.6063   3.9291   1.5887 0.9246876 2.259229 
1 1 1   36    2   17 o   4.0007   1.1047   13.527   13.244   3.3671   17.870   25.908   19.727   3.3409   1.4480   4.6604   1.6688 -1.319540 2.209415 
1 1 1   36    2   18 o   7.0739   1.0471   60.776   14.321   60.365   19.711   61.236   20.842   7.0815   1.4407   7.0662   1.5199 0.1533651E-01 2.094199 
1 1 1   36    2   19 o   4.9416   1.2087   31.679   14.541   32.874   19.400   30.147   21.966   5.0436   1.6602   4.8396   1.7572 0.2039633 2.417455 
1 1 1   36    3    0 o   8.3764   0.8688   75.148   13.923   59.169   19.601   91.420   19.780   7.3625   1.3819   9.3903   1.0532 -2.027879 1.737531 
1 1 1   36    3    1 o   7.1786   0.9529   56.110   13.171   54.908   18.246   57.418   19.031   7.1022   1.3335   7.2549   1.3616 -0.1526709 1.905831 
1 1 1   36    3    2 o   8.8757   0.7892   82.304   13.976   84.764   19.313   79.600   20.250   9.0302   1.0694   8.7213   1.1609 0.3089113 1.578397 
1 1 1   36    3    3 o   5.6780   0.9911   34.421   12.758   12.035   17.917   57.449   18.172   3.9723   1.5540   7.3837   1.2306 -3.411415 1.982210 
1 1 1   36    3    4 o   5.4247   1.0925   32.861   12.445   36.019   17.917   29.917   17.300   5.6615   1.5410   5.1880   1.5490 0.4735103 2.185028 
1 1 1   36    3    5 o   3.8048   1.0647   9.9014   12.130   5.4157   16.956   14.603   17.360   3.5239   1.4630   4.0858   1.5472 -0.5619345 2.129352 
1 1 1   36    3    6 o   3.9711   1.0372   10.674   12.151  -4.8831   17.205   26.156   17.163   3.0616   1.3694   4.8806   1.5581 -1.819058 2.074344 
1 1 1   36    3    7 o   5.3676   1.1102   32.607   12.707   35.368   17.935   29.824   18.005   5.5805   1.5511   5.1547   1.5889 0.4257855 2.220475 
1 1 1   36    3    8 o   4.2830   1.0320   14.983   12.279   33.925   17.418  -3.7344   17.314   5.4602   1.5324   3.1058   1.3826 2.354383 2.063929 
1 1 1   36    3    9 o   3.9446   1.0693   13.573   11.830   14.909   16.364   12.112   17.122   4.0125   1.5060   3.8767   1.5184 0.1357992 2.138584 
1 1 1   36    3   10 o   3.6492   1.0265   8.4796   11.745   17.003   16.184  -1.0045   17.072   4.1239   1.5066   3.1745   1.3947 0.9494467 2.053098 
1 1 1   36    3   11 o   4.7319   0.9609   20.321   12.344  -7.7174   17.407   48.689   17.509   2.9240   1.3356   6.5398   1.3819 -3.615791 1.921832 
1 1 1   36    3   12 o   3.5587   1.0300   7.4030   11.780   12.745   17.036   2.5081   16.308   3.8627   1.5142   3.2547   1.3967 0.6080911 2.059950 
1 1 1   36    3   13 o   5.1328   1.1143   30.907   12.524   32.884   18.288   29.160   17.186   5.2697   1.5970   4.9958   1.5545 0.2739444 2.228629 
1 1 1   36    3   14 o   3.6070   0.9602   1.3521   11.704   27.878   17.055 -22.2544   16.089   4.8771   1.5528   2.3369   1.1299 2.540261 1.920397 
1 1 1   36    3   15 o   5.7883   1.1766   41.378   14.348   42.807   20.528   40.014   20.063   5.8825   1.6681   5.6942   1.6598 0.1882682 2.353187 
1 1 1   36    3   16 o   5.2075   1.1620   33.257   13.645   39.724   19.797   27.404   18.833   5.6406   1.6501   4.7743   1.6365 0.8663945 2.324020 
1 1 1   36    3   17 o   7.8960   0.9788   72.523   15.048   64.262   21.095   81.082   21.472   7.3114   1.4931   8.4807   1.2659 -1.169295 1.957530 
1 1 1   36    3   18 o   6.0202   1.1846   46.226   14.794   39.246   19.820   55.007   22.230   5.5157   1.6605   6.5246   1.6900 -1.008884 2.369292 
1 1 1   36    4    0 o   9.3718   0.7540   91.499   14.081   97.415   19.574   85.154   20.270   9.7051   1.0084   9.0385   1.1213 0.6666183 1.508084 
1 1 1   36    4    1 o   12.075   0.6696  151.160   15.966  123.419   22.436  179.622   22.726   10.913   1.0279   13.236   0.8585 -2.322659 1.339260 
1 1 1   36    4    2 o   5.3992   1.0865   32.302   12.450   39.270   17.844   25.692   17.379   5.9252   1.5034   4.8732   1.5691 1.052031 2.173081 
1 1 1   36    4    3 o   14.099   0.6167  204.635   17.309  228.674   24.622  181.149   24.337   14.940   0.8240   13.259   0.9178 1.680898 1.233424 
1 1 1   36    4    4 o   9.6856   0.7539   98.070   14.543  107.022   20.458   88.924   20.679   10.155   1.0073   9.2162   1.1219 0.9386997 1.507708 
1 1 1   36    4    5 o   9.9760   0.7297  103.550   14.536  111.767   20.845   95.773   20.280   10.371   1.0050   9.5809   1.0584 0.7903490 1.459473 
1 1 1   36    4    6 o   8.9297   0.8048   84.329   14.271   94.272   20.030   74.077   20.338   9.4986   1.0544   8.3608   1.2163 1.137825 1.609651 
1 1 1   36    4    7 o   15.894   0.5988  260.547   19.002  277.182   26.853  243.865   26.892   16.418   0.8178   15.370   0.8748 1.048773 1.197544 
1 1 1   36    4    8 o   8.2218   0.9105   75.083   13.969  100.538   19.866   50.187   19.646   9.8037   1.0132   6.6398   1.5131 3.163949 1.821007 
1 1 1   36    4    9 o   9.8668   0.7563  104.255   14.605  125.543   20.430   82.004   20.887   10.976   0.9307   8.7578   1.1925 2.217945 1.512680 
1 1 1   36    4   10 o   5.5205   1.0289   35.566   12.501   52.173   17.285   17.351   18.102   6.8249   1.3140   4.2161   1.5836 2.608754 2.057758 
1 1 1   36    4   11 o   3.3835   0.9230  -5.6627   11.658 -36.4232   16.520   24.857   16.455   2.0860   1.0353   4.6809   1.5284 -2.594962 1.846044 
1 1 1   36    4   12 o   8.1847   0.8511   72.691   13.910   77.009   19.676   68.376   19.667   8.4483   1.1645   7.9212   1.2414 0.5270619 1.702112 
1 1 1   36    4   13 o   3.3638   1.0055   3.3562   11.933  -4.1224   16.879   10.830   16.874   3.0002   1.3481   3.7275   1.4921 -0.7273400 2.010927 
1 1 1   36    4   14 o   7.2162   0.9658   59.238   13.619   52.982   19.260   65.495   19.261   6.7212   1.4734   7.7112   1.2489 -0.9900389 1.931518 
1 1 1   36    4   15 o   4.6094   1.0720   20.799   13.290   43.221   19.228   0.2909   18.389   5.9490   1.5868   3.2699   1.4417 2.679116 2.143937 
1 1 1   36    4   16 o   6.2494   1.0620   47.095   14.254   25.951   19.979   69.017   20.343   4.6798   1.6790   7.8189   1.3009 -3.139091 2.123996 
1 1 1   36    4   17 o   3.4052   1.0327   1.3421   13.393 -12.8752   19.062   15.205   18.823   2.8312   1.3286   3.9792   1.5815 -1.148053 2.065488 
1 1 1   36    4   18 o   3.5720   1.0667   3.3218   13.846 -11.1863   18.660   21.094   20.653   2.8261   1.3225   4.3179   1.6742 -1.491761 2.133494 
1 1 1   36    5    0 o   9.8740   0.7332  101.486   14.391  113.632   20.320   89.262   20.385   10.492   0.9684   9.2563   1.1011 1.235232 1.466376 
1 1 1   36    5    1 o   7.1580   0.9460   55.587   13.096   40.556   18.131   71.984   18.937   6.0198   1.5089   8.2963   1.1413 -2.276457 1.891917 
1 1 1   36    5    2 o   10.834   0.6946  121.520   15.036  123.218   20.911  119.701   21.636   10.921   0.9573   10.746   1.0066 0.1751089 1.389182 
1 1 1   36    5    3 o   6.7194   1.0078   50.092   13.132   45.143   18.463   55.160   18.683   6.3526   1.4806   7.0861   1.3678 -0.7334952 2.015682 
1 1 1   36    5    4 f   5.7467   1.0860   37.270   12.726   38.328   17.921   36.192   18.076   5.8310   1.5208   5.6624   1.5506 0.1686335 2.171929 
1 1 1   36    5    5 o   5.1806   1.0765   29.741   12.474   40.992   17.471   18.042   17.816   6.0403   1.4619   4.3209   1.5805 1.719425 2.152937 
1 1 1   36    5    6 o   6.9335   0.9799   54.071   13.273   73.177   18.732   34.803   18.811   8.3389   1.1232   5.5281   1.6060 2.810783 1.959780 
1 1 1   36    5    7 o   4.0803   1.0802   15.322   11.924   13.262   17.119   17.263   16.618   3.9620   1.5275   4.1986   1.5278 -0.2366548 2.160449 
1 1 1   36    5    8 o   4.7405   1.0276   22.351   12.100   4.7446   16.763   41.504   17.483   3.4413   1.4436   6.0398   1.4629 -2.598488 2.055236 
1 1 1   36    5    9 o   7.9854   0.8650   68.651   13.815   68.902   19.520   68.399   19.554   8.0017   1.2198   7.9692   1.2269 0.3250456E-01 1.730031 
1 1 1   36    5   10 o   6.8015   0.9980   52.755   13.122   52.586   18.205   52.938   18.932   6.8047   1.3848   6.7982   1.4374 0.6563663E-02 1.995911 
1 1 1   36    5   11 o   3.5887   0.9044  -1.3621   11.462   29.730   15.861 -35.3442   16.582   5.0660   1.4756   2.1114   1.0460 2.954624 1.808745 
1 1 1   36    5   12 o   5.8690   1.0927   40.692   13.039   44.478   18.469   36.929   18.412   6.1581   1.5109   5.5798   1.5789 0.5782385 2.185358 
1 1 1   36    5   13 o   5.6987   0.9729   36.774   12.919   63.552   18.272   10.006   18.268   7.6398   1.1958   3.7577   1.5349 3.882041 1.945732 
1 1 1   36    5   14 o   8.4858   0.9343   79.759   15.236  101.816   23.028   62.586   20.319   9.6387   1.1946   7.3329   1.4368 2.305795 1.868569 
1 1 1   36    5   15 o   10.110   0.8299  113.072   16.554  133.308   23.514   93.187   23.309   11.098   1.0594   9.1221   1.2776 1.975530 1.659712 
1 1 1   36    5   16 o   5.3803   1.0721   33.684   14.186   7.8004   20.014   59.820   20.112   3.6807   1.5625   7.0800   1.4685 -3.399252 2.144226 
1 1 1   36    5   17 o   5.8332   1.1567   43.437   14.497   55.069   20.384   31.533   20.620   6.6754   1.5556   4.9909   1.7124 1.684446 2.313468 
1 1 1   36    5   18 o   4.0172   1.1275   15.128   13.836   6.3834   18.931   25.152   20.270   3.4955   1.5026   4.5388   1.6815 -1.043313 2.255013 
1 1 1   36    6    0 f   6.7657   0.9761   50.631   12.745   55.703   17.678   45.142   18.390   7.1672   1.2803   6.3642   1.4738 0.8029537 1.952244 
1 1 1   36    6    1 o   2.7632   0.8963 -10.0932   11.339  -5.3354   15.878 -15.0446   16.197   2.9236   1.3111   2.6027   1.2225 0.3209019 1.792570 
1 1 1   36    6    2 o   3.9872   1.0474   10.483   12.269   25.918   17.601  -4.1042   17.110   4.8829   1.5799   3.0916   1.3755 1.791315 2.094723 
1 1 1   36    6    3 o   5.1903   1.0290   28.552   12.411   9.9139   17.383   47.935   17.727   3.8018   1.5170   6.5789   1.3908 -2.777102 2.058030 
1 1 1   36    6    4 o   4.7138   1.1085   23.882   12.202   24.097   17.921   23.696   16.660   4.7424   1.5966   4.6852   1.5383 0.5721998E-01 2.217042 
1 1 1   36    6    5 o   9.4722   0.7619   94.111   14.379   84.455   20.205  104.021   20.468   8.9587   1.1277   9.9857   1.0249 -1.027014 1.523816 
1 1 1   36    6    6 o   3.8070   1.0146   8.0722   12.045   24.544   16.666  -9.9447   17.430   4.7318   1.5378   2.8822   1.3239 1.849638 2.029171 
1 1 1   36    6    7 o   9.4378   0.7614   93.790   14.369   91.526   20.328   96.051   20.314   9.3178   1.0908   9.5579   1.0627 -0.2400780 1.522861 
1 1 1   36    6    8 o   3.9060   1.0272   10.577   11.949  -4.7137   16.899   25.862   16.897   3.0111   1.3513   4.8010   1.5474 -1.789890 2.054320 
1 1 1   36    6    9 o   4.1886   1.0286   14.763   12.159  -3.4886   17.314   32.521   17.079   3.0844   1.3771   5.2929   1.5281 -2.208425 2.057100 
1 1 1   36    6   10 o   2.4271   0.8161 -16.8155   10.804 -20.8319   14.914 -12.3813   15.671   2.2617   1.0922   2.5925   1.2128 -0.3307126 1.632119 
1 1 1   36    6   11 o   4.9882   1.1044   28.973   12.289   31.388   17.054   26.364   17.725   5.1797   1.5360   4.7967   1.5873 0.3829799 2.208809 
1 1 1   36    6   12 o   5.0720   1.1216   30.257   12.636   30.477   17.866   30.036   17.875   5.0887   1.5852   5.0554   1.5873 0.3334856E-01 2.243273 
1 1 1   36    6   13 o   7.6831   0.9389   67.510   13.728   49.162   19.433   85.788   19.396   6.4360   1.5318   8.9301   1.0860 -2.494116 1.877763 
1 1 1   36    6   14 o   7.7285   0.9797   68.514   14.658   68.003   22.203   68.908   19.516   7.5688   1.5196   7.8882   1.2370 -0.3193293 1.959414 
1 1 1   36    6   15 o   6.2725   1.0987   48.349   14.152   33.156   19.890   63.926   20.140   5.1669   1.6800   7.3781   1.4163 -2.211253 2.197386 
1 1 1   36    6   16 o   2.6271   0.8851 -18.2384   12.836 -11.9440   18.692 -23.8556   17.658   2.8327   1.3249   2.4216   1.1740 0.4110198 1.770255 
1 1 1   36    6   17 o   3.3159   1.0233   0.7251   13.172  -9.2320   18.176   11.738   19.115   2.8538   1.3254   3.7779   1.5596 -0.9240260 2.046690 
1 1 1   36    6   18 o   4.0117   1.1067   16.057   13.459   25.289   18.291   5.1530   19.877   4.5308   1.6085   3.4926   1.5204 1.038219 2.213370 
1 1 1   36    7    0 o   5.9369   1.0120   39.385   11.989   47.343   16.965   31.445   16.945   6.5665   1.3372   5.3073   1.5192 1.259216 2.023928 
1 1 1   36    7    1 o   4.6970   1.0262   21.233   11.867   5.1486   16.279   39.473   17.337   3.4569   1.4342   5.9370   1.4682 -2.480119 2.052465 
1 1 1   36    7    2 o   4.2398   1.0872   17.208   11.982   20.964   16.846   13.362   17.047   4.4927   1.5474   3.9869   1.5275 0.5058720 2.174354 
1 1 1   36    7    3 o   5.4830   1.0313   32.290   12.640   13.408   17.362   53.586   18.438   4.0018   1.5396   6.9641   1.3726 -2.962295 2.062645 
1 1 1   36    7    4 o   3.1471   0.9638   0.0935   11.171   0.9170   16.107  -0.6698   15.507   3.2127   1.3835   3.0816   1.3422 0.1311083 1.927581 
1 1 1   36    7    5 o   6.4116   1.0308   46.476   12.966   53.263   18.312   39.653   18.361   6.9268   1.3704   5.8963   1.5401 1.030529 2.061524 
1 1 1   36    7    6 o   4.2250   1.0107   14.471   11.995   33.589   16.811  -5.3558   17.119   5.4322   1.4986   3.0177   1.3567 2.414509 2.021466 
1 1 1   36    7    7 o   2.7367   0.8792  -9.3450   10.951   0.7255   14.981 -20.9003   16.048   3.0806   1.3304   2.3929   1.1498 0.6877153 1.758464 
1 1 1   36    7    8 o   4.0458   1.0577   15.218   11.761   22.733   16.267   6.9874   17.024   4.5368   1.5211   3.5548   1.4700 0.9819293 2.115394 
1 1 1   36    7    9 o   2.3846   0.8041 -18.3445   10.685 -25.1888   14.722 -10.7254   15.533   2.1331   1.0425   2.6361   1.2246 -0.5030255 1.608208 
1 1 1   36    7   10 o   4.3350   0.9238   12.425   11.934   43.404   16.857 -18.7064   16.898   6.1478   1.4020   2.5222   1.2032 3.625594 1.847573 
1 1 1   36    7   11 o   4.0953   1.0779   16.575   11.999   21.130   16.336   11.238   17.681   4.3873   1.5231   3.8034   1.5257 0.5838399 2.155763 
1 1 1   36    7   12 f   4.4728   1.0917   21.514   12.508   31.531   17.401   10.805   17.991   5.1620   1.5563   3.7836   1.5315 1.378371 2.183452 
1 1 1   36    7   13 o   4.6131   1.1135   24.427   12.436   20.170   17.587   28.683   17.586   4.3112   1.5713   4.9149   1.5780 -0.6037111 2.226915 
1 1 1   36    7   14 o   3.9580   1.0794   14.375   12.625   4.7104   18.521   22.763   17.255   3.4655   1.4878   4.4506   1.5641 -0.9850781 2.158755 
1 1 1   36    7   15 o   3.5113   1.0584   6.0527   13.069   6.0613   19.064   6.0451   17.951   3.5468   1.5158   3.4758   1.4777 0.7103658E-01 2.116889 
1 1 1   36    7   16 o   4.9111   1.1280   29.213   14.324   45.360   19.228   9.0783   21.472   6.0317   1.5764   3.7904   1.6140 2.241335 2.256067 
1 1 1   36    7   17 o   5.4055   1.1672   38.060   13.855   41.026   18.576   34.340   20.799   5.6828   1.5782   5.1281   1.7200 0.5546365 2.334333 
1 1 1   36    8    0 o   3.5619   1.0197   6.0616   11.563  -1.0039   15.933   13.923   16.806   3.1140   1.3583   4.0098   1.5214 -0.8958225 2.039490 
1 1 1   36    8    1 o   10.462   0.7037  114.166   14.627  128.228   20.640   99.980   20.732   11.138   0.9266   9.7857   1.0593 1.351822 1.407388 
1 1 1   36    8    2 o   2.7404   0.8859  -9.6720   11.042  -2.7944   15.578 -16.6163   15.654   2.9929   1.3229   2.4880   1.1786 0.5049217 1.771781 
1 1 1   36    8    3 o   3.6423   1.0304   7.9766   11.734   14.818   16.075   0.1741   17.166   4.0152   1.4954   3.2693   1.4180 0.7459443 2.060857 
1 1 1   36    8    4 o   3.7088   1.0320   8.5841   11.684  -0.1466   16.293   17.825   16.763   3.1726   1.3788   4.2450   1.5360 -1.072475 2.064096 
1 1 1   36    8    5 o   4.4866   1.0489   20.692   11.747   8.6368   16.892   31.981   16.346   3.6660   1.4839   5.3072   1.4828 -1.641196 2.097752 
1 1 1   36    8    6 o   5.3244   1.0740   32.219   12.376   22.305   17.376   42.425   17.631   4.5524   1.5713   6.0963   1.4644 -1.543821 2.147899 
1 1 1   36    8    7 o   4.1815   1.0852   16.622   12.227   9.1086   17.131   24.424   17.456   3.6792   1.4926   4.6839   1.5757 -1.004684 2.170407 
1 1 1   36    8    8 o   4.0517   1.0809   15.737   11.952   15.627   16.838   15.849   16.968   4.0416   1.5254   4.0617   1.5317 -0.2009392E-01 2.161702 
1 1 1   36    8    9 o   5.3599   1.0779   33.479   12.518   43.883   17.714   23.100   17.691   6.1527   1.4612   4.5672   1.5850 1.585515 2.155787 
1 1 1   36    8   10 o   3.1700   0.9651   0.6729   11.286  -5.7828   15.698   7.5785   16.236   2.8303   1.2833   3.5097   1.4418 -0.6793776 1.930181 
1 1 1   36    8   11 o   2.7350   0.8871 -10.6678   11.367 -21.1882   16.026  -0.0169   16.125   2.3613   1.1383   3.1088   1.3609 -0.7474778 1.774191 
1 1 1   36    8   12 o   8.2762   0.8382   74.819   13.868   72.812   19.682   76.798   19.542   8.1531   1.2070   8.3993   1.1633 -0.2461662 1.676361 
1 1 1   36    8   13 o   4.7294   1.0141   23.655   12.347   45.081   17.462   2.2357   17.459   6.1732   1.4406   3.2856   1.4276 2.887625 2.028177 
1 1 1   36    8   14 o   6.5161   1.0960   52.946   14.346   38.974   21.057   65.048   19.597   5.5476   1.7197   7.4847   1.3592 -1.937129 2.192013 
1 1 1   36    8   15 o   2.6969   0.8939 -14.6951   12.413 -25.7103   17.493  -3.5239   17.616   2.3632   1.1509   3.0306   1.3681 -0.6673784 1.787772 
1 1 1   36    8   16 o   7.0305   1.1386   61.809   15.676   54.384   21.414   70.382   23.011   6.5335   1.6410   7.5276   1.5788 -0.9941821 2.277203 
1 1 1   36    8   17 o   4.4223   1.1746   23.375   14.054   24.066   18.736   22.486   21.252   4.4526   1.6219   4.3919   1.6995 0.6076813E-01 2.349290 
1 1 1   36    9    0 o   4.6344   1.0474   22.309   11.775   34.230   16.479   9.8716   16.831   5.5155   1.4680   3.7532   1.4943 1.762373 2.094705 
1 1 1   36    9    1 o   5.0511   1.0600   28.216   11.964   38.267   16.827   17.941   17.013   5.8302   1.4493   4.2720   1.5472 1.558113 2.120007 
1 1 1   36    9    2 f   3.6891   1.0455   9.0697   11.751   11.368   16.840   6.8885   16.406   3.8339   1.5047   3.5442   1.4519 0.2897952 2.090921 
1 1 1   36    9    3 o   6.4403   0.9948   46.606   12.825   32.620   18.232   60.306   18.044   5.3494   1.5886   7.5311   1.1980 -2.181673 1.989663 
1 1 1   36    9    4 o   5.0128   1.0884   28.139   12.337   19.346   17.610   36.613   17.288   4.3659   1.5752   5.6596   1.5023 -1.293776 2.176728 
1 1 1   36    9    5 o   5.1911   1.0554   30.443   12.352   44.123   17.303   16.229   17.638   6.2349   1.4195   4.1473   1.5621 2.087605 2.110724 
1 1 1   36    9    6 o   12.963   0.6426  176.252   16.528  200.048   23.317  152.224   23.431   13.887   0.8396   12.039   0.9731 1.847351 1.285199 
1 1 1   36    9    7 o   6.0961   1.0631   43.394   12.923   47.793   18.111   38.831   18.446   6.4465   1.4409   5.7457   1.5635 0.7007594 2.126216 
1 1 1   36    9    8 o   5.0919   1.0915   30.056   12.283   36.710   17.400   23.447   17.342   5.5986   1.5165   4.5852   1.5704 1.013425 2.183097 
1 1 1   36    9    9 o   5.1514   1.0279   29.911   12.365   48.398   17.446   11.249   17.528   6.5047   1.3836   3.7982   1.5206 2.706456 2.055898 
1 1 1   36    9   10 o   2.3043   0.7828 -22.5295   10.780 -35.9763   15.310  -9.3060   15.182   1.9674   0.9798   2.6412   1.2212 -0.6738682 1.565670 
1 1 1   36    9   11 o   2.5073   0.8365 -14.1935   10.976 -17.3286   15.591 -11.1131   15.454   2.4170   1.1538   2.5976   1.2116 -0.1806448 1.673099 
1 1 1   36    9   12 o   2.3592   0.7963 -17.3644   10.508 -23.3645   14.450 -10.6316   15.307   2.1300   1.0392   2.5885   1.2068 -0.4584956 1.592599 
1 1 1   36    9   13 o   3.7781   1.0426   12.867   11.646   18.237   15.860   6.5824   17.157   4.0966   1.4923   3.4597   1.4564 0.6368718 2.085177 
1 1 1   36    9   14 o   4.7603   1.1676   27.260   13.602   31.070   19.711   23.797   18.794   5.0057   1.6745   4.5149   1.6276 0.4908113 2.335120 
1 1 1   36    9   15 o   3.3571   1.0236   0.1571   13.268 -14.0616   18.483   15.273   19.057   2.7393   1.2926   3.9748   1.5876 -1.235502 2.047238 
1 1 1   36    9   16 f   5.4425   1.1845   38.627   14.373   31.386   20.332   45.860   20.321   4.9339   1.6999   5.9511   1.6499 -1.017226 2.368950 
1 1 1   36   10    0 o   7.9385   0.8303   66.643   13.168   62.399   18.275   71.225   18.990   7.6695   1.1914   8.2074   1.1569 -0.5379019 1.660686 
1 1 1   36   10    1 o   7.6755   0.9139   66.231   13.086   91.478   18.503   40.969   18.509   9.3651   0.9879   5.9859   1.5378 3.379183 1.827783 
1 1 1   36   10    2 o   8.3981   0.8539   76.680   13.675   94.302   19.440   59.418   19.241   9.4858   1.0247   7.3104   1.3662 2.175450 1.707785 
1 1 1   36   10    3 o   6.8400   0.9722   52.684   12.997   39.470   18.567   65.379   18.199   5.8438   1.5596   7.8363   1.1612 -1.992529 1.944396 
1 1 1   36   10    4 o   3.6524   1.0416   9.1563   11.730   8.1768   16.721   10.105   16.459   3.6058   1.4701   3.6990   1.4761 -0.9321189E-01 2.083281 
1 1 1   36   10    5 o   10.497   0.7115  117.842   14.600   91.245   20.764  143.850   20.533   9.2415   1.1234   11.753   0.8735 -2.511732 1.423070 
1 1 1   36   10    6 o   7.0568   0.9445   55.671   13.003   47.372   18.236   64.253   18.545   6.4061   1.4563   7.7076   1.2031 -1.301483 1.888983 
1 1 1   36   10    7 o   7.8677   0.8450   67.025   13.262   61.608   18.675   72.537   18.837   7.5232   1.2411   8.2122   1.1469 -0.6889982 1.689908 
1 1 1   36   10    8 o   5.9438   1.0495   41.356   12.637   31.734   17.756   51.231   17.988   5.1945   1.5734   6.6931   1.3893 -1.498538 2.098998 
1 1 1   36   10    9 o   8.6974   0.8094   82.189   13.883   97.067   19.670   67.421   19.598   9.5483   1.0301   7.8465   1.2488 1.701807 1.618822 
1 1 1   36   10   10 o   6.8993   0.9828   54.908   13.089   50.997   18.582   58.759   18.440   6.6130   1.4453   7.1855   1.3322 -0.5724683 1.965585 
1 1 1   36   10   11 o   6.5479   1.0147   50.589   12.955   57.689   18.225   43.337   18.418   7.0904   1.3341   6.0054   1.5294 1.084988 2.029477 
1 1 1   36   10   12 f   5.0706   1.0771   30.305   12.284   19.539   16.887   42.405   17.902   4.2164   1.5393   5.9249   1.5072 -1.708570 2.154282 
1 1 1   36   10   13 o   7.8145   0.9404   70.086   14.067   89.566   20.456   52.610   19.376   9.0262   1.1331   6.6028   1.5012 2.423357 1.880849 
1 1 1   36   10   14 o   3.4505   1.0380   6.2514   12.465   6.6475   18.814   5.9415   16.640   3.5357   1.5083   3.3652   1.4264 0.1704392 2.075929 
1 1 1   36   10   15 f   3.5129   1.0642   6.7331   13.323   6.7438   18.224   6.7208   19.527   3.4762   1.4837   3.5496   1.5259 -0.7341623E-01 2.128337 
1 1 1   36   11    0 o   3.8432   1.0984   0.8792   13.220   26.875   23.250 -11.5428   16.072   5.0032   1.8092   2.6831   1.2461 2.320084 2.196836 
1 1 1   36   11    1 o   2.2908   0.7806 -20.7755   10.644 -22.3543   15.248 -19.2754   14.864   2.2703   1.0983   2.3113   1.1096 -0.4098630E-01 1.561213 
1 1 1   36   11    2 o   2.9888   0.9312  -3.5619   11.200   4.7548   15.524 -12.5884   16.174   3.3290   1.3924   2.6487   1.2368 0.6802654 1.862380 
1 1 1   36   11    3 o   13.388   0.6439  188.452   17.108  170.893   24.916  204.112   23.531   12.751   0.9770   14.025   0.8389 -1.274164 1.287785 
1 1 1   36   11    4 o   8.6893   0.7934   80.619   13.761   74.068   19.036   87.789   19.915   8.3082   1.1456   9.0704   1.0978 -0.7621632 1.586725 
1 1 1   36   11    5 o   6.0058   1.0395   42.144   12.518   50.105   17.557   33.912   17.854   6.6394   1.3677   5.3721   1.5658 1.267304 2.078978 
1 1 1   36   11    6 o   11.399   0.6772  136.822   15.438  140.338   21.983  133.400   21.684   11.547   0.9519   11.252   0.9636 0.2959976 1.354477 
1 1 1   36   11    7 o   8.3235   0.8107   74.685   13.494   75.090   18.969   74.269   19.200   8.3520   1.1356   8.2949   1.1573 0.5712700E-01 1.621430 
1 1 1   36   11    8 o   4.3749   1.0625   19.402   12.002   7.5764   16.638   32.233   17.331   3.5269   1.4555   5.2228   1.5484 -1.695867 2.125045 
1 1 1   36   11    9 o   4.3772   1.1100   20.979   12.319   20.776   16.722   21.219   18.215   4.3441   1.5385   4.4103   1.6004 -0.6621552E-01 2.219947 
1 1 1   36   11   10 f   4.0781   1.0825   17.120   11.967   18.079   16.635   16.092   17.228   4.1320   1.5247   4.0241   1.5371 0.1078329 2.165070 
1 1 1   36   11   11 o   3.8791   1.0733   14.153   12.093   14.759   17.063   13.542   17.143   3.9140   1.5206   3.8441   1.5151 0.6989622E-01 2.146530 
1 1 1   36   11   12 o   3.6530   1.0347   10.984   11.585   6.9680   16.428   14.957   16.339   3.4232   1.4321   3.8828   1.4936 -0.4596188 2.069302 
1 1 1   36   11   13 o   4.5929   0.8929   17.098   12.762 -27.5951   19.167   52.690   17.104   2.4684   1.2027   6.7175   1.3202 -4.249098 1.785863 
1 1 1   36   11   14 o   3.9444   1.0739   12.270   13.400   29.701   18.810  -5.6878   19.093   4.8497   1.6357   3.0390   1.3921 1.810724 2.147891 
1 1 1   36   11   15 o   5.4649   1.1895   39.482   14.723   48.273   20.215   29.552   21.485   6.1263   1.6237   4.8035   1.7389 1.322734 2.379098 
1 1 1   36   12    0 o   8.3012   0.9967   68.518   15.362  114.096   27.113   46.968   18.643   10.219   1.3266   6.3835   1.4878 3.835465 1.993304 
1 1 1   36   12    1 o   5.4422   1.2126   31.942   13.913   46.136   25.098   25.645   16.716   6.1289   1.8738   4.7556   1.5397 1.373316 2.425261 
1 1 1   36   12    2 o   4.2423   1.1553   12.596   13.452   30.454   23.584   3.9852   16.377   5.1451   1.8266   3.3395   1.4153 1.805625 2.310687 
1 1 1   36   12    3 o   4.9299   1.0901   29.297   13.994  -1.2117   25.160   42.964   16.839   3.7426   1.6663   6.1173   1.4058 -2.374788 2.180125 
1 1 1   36   12    4 o   4.9113   1.2021   27.806   14.205   22.535   24.728   30.402   17.354   4.7199   1.8314   5.1028   1.5578 -0.3828597 2.404281 
1 1 1   36   12    5 o   4.7908   1.1535   18.381   13.610   47.771   23.983   4.4211   16.529   6.2179   1.8154   3.3637   1.4235 2.854119 2.306923 
1 1 1   36   12    6 o   4.1461   1.1813   13.231   13.836   19.709   25.985   10.667   16.346   4.6034   1.8485   3.6887   1.4713 0.9147491 2.362552 
1 1 1   36   12    7 o   3.9868   1.0909   13.336   12.391   22.038   19.278   7.2086   16.175   4.5023   1.6445   3.4714   1.4340 1.030894 2.181889 
1 1 1   36   12    8 o   2.8515   0.9050  -5.8125   11.070 -14.9853   15.711   3.2296   15.599   2.4956   1.1818   3.2075   1.3709 -0.7119408 1.810017 
1 1 1   36   12    9 o   2.7778   0.8939  -6.3053   10.979  -1.7797   15.587 -10.7624   15.468   2.9571   1.3143   2.5985   1.2120 0.3586621 1.787884 
1 1 1   36   12   10 o   3.6098   1.0261   10.235   11.442   14.338   16.189   6.1402   16.174   3.8479   1.4849   3.3717   1.4164 0.4762228 2.052148 
1 1 1   36   12   11 o   4.7405   1.0588   26.207   12.244   39.636   17.032   11.845   17.614   5.7258   1.4774   3.7552   1.5169 1.970611 2.117520 
1 1 1   36   12   12 o   8.1414   0.8502   74.358   13.780   78.100   19.006   70.211   20.008   8.4083   1.1302   7.8745   1.2704 0.5337114 1.700374 
1 1 1   36   12   13 o   3.6237   0.9826   1.2414   11.943   30.881   18.432 -20.2107   15.681   4.9397   1.6178   2.3077   1.1158 2.632011 1.965286 
1 1 1   36   12   14 o   4.8289   1.1251   26.836   13.998   8.8245   19.202   47.259   20.447   3.6188   1.5330   6.0391   1.6473 -2.420297 2.250248 
1 1 1   36   13    0 o   6.0405   0.9007   42.071   12.101   8.9537   17.112   75.204   17.116   3.6521   1.4879   8.4288   1.0153 -4.776674 1.801309 
1 1 1   36   13    1 o   3.7758   0.9459   6.6110   11.094 -14.8837   15.406   29.768   15.990   2.4837   1.1744   5.0678   1.4831 -2.584016 1.891820 
1 1 1   36   13    2 o   4.4632   0.8825   13.837   11.567 -18.6983   16.240   47.329   16.477   2.4560   1.1739   6.4704   1.3180 -4.014429 1.764989 
1 1 1   36   13    3 f   3.0905   0.9666  -1.6110   11.774  -7.1419   18.565   2.1102   15.228   3.0392   1.3847   3.1419   1.3490 -0.1026733 1.933208 
1 1 1   36   13    4 o   10.114   0.8677  104.660   16.761  136.155   29.513   89.665   20.364   11.094   1.3301   9.1344   1.1147 1.959533 1.735426 
1 1 1   36   13    5 o   5.1752   1.1948   26.823   13.831   49.727   24.682   16.339   16.699   6.2961   1.8427   4.0543   1.5214 2.241786 2.389571 
1 1 1   36   13    6 o   6.1452   1.1966   44.833   14.487   51.240   25.481   41.772   17.611   6.3430   1.8768   5.9475   1.4850 0.3955159 2.393236 
1 1 1   36   13    7 o   7.4461   1.1099   66.347   15.332   63.472   26.856   67.737   18.674   7.0318   1.8752   7.8605   1.1879 -0.8286996 2.219788 
1 1 1   36   13    8 o   5.4466   1.2141   34.721   14.082   46.288   24.701   29.151   17.140   5.9689   1.8646   4.9243   1.5554 1.044596 2.428211 
1 1 1   36   13    9 f   4.1161   1.1723   13.188   13.693   25.792   25.385   8.0158   16.261   4.7580   1.8529   3.4743   1.4367 1.283686 2.344681 
1 1 1   36   13   10 o   3.9541   1.1175   14.299   13.641   3.1643   23.335   20.080   16.813   3.6764   1.6223   4.2318   1.5373 -0.5554755 2.234963 
1 1 1   36   13   11 o   7.0315   1.1476   61.573   15.203   62.528   26.134   61.084   18.691   6.8426   1.8606   7.2204   1.3438 -0.3777685 2.295142 
1 1 1   36   13   12 o   2.8554   0.9078  -3.4289   11.038   2.5124   15.217 -10.0269   16.036   3.0731   1.3340   2.6376   1.2316 0.4355381 1.815595 
1 1 1   36   13   13 o   5.1883   1.1411   31.994   13.828   52.427   21.338   17.201   18.156   6.3601   1.6598   4.0165   1.5662 2.343526 2.282152 
1 1 1   36   14    0 o   4.0818   1.0581   16.641   11.445   21.307   16.179   11.967   16.192   4.3994   1.5164   3.7642   1.4760 0.6351228 2.116131 
1 1 1   36   14    1 o   6.2081   0.9644   43.797   11.992   56.105   17.145   32.010   16.778   7.1918   1.1920   5.2244   1.5165 1.967378 1.928847 
1 1 1   36   14    2 o   5.8904   0.9729   39.445   12.020   22.557   16.672   57.724   17.345   4.4905   1.5398   7.2903   1.1896 -2.799808 1.945788 
1 1 1   36   14    3 o   4.9009   1.0506   28.393   12.512   9.8602   19.486   41.396   16.321   3.8191   1.5755   5.9827   1.3905 -2.163629 2.101288 
1 1 1   36   14    4 o   6.5811   1.0226   51.588   13.254   40.606   20.388   59.625   17.442   5.7657   1.6711   7.3965   1.1791 -1.630807 2.045187 
1 1 1   36   14    5 o   3.0124   0.9572  -3.2024   11.817  -6.4615   19.173  -1.2058   15.006   3.0859   1.4065   2.9389   1.2987 0.1469283 1.914386 
1 1 1   36   14    6 o   8.5876   0.8447   82.105   14.237   75.113   21.626   87.455   18.915   8.1713   1.3233   9.0040   1.0504 -0.8327379 1.689473 
1 1 1   36   14    7 o   4.7454   1.1326   26.946   12.698   26.144   19.539   27.533   16.707   4.6985   1.6631   4.7924   1.5380 -0.9389067E-01 2.265261 
1 1 1   36   14    8 o   4.5163   1.0879   24.002   11.777   25.285   16.700   22.732   16.611   4.6103   1.5413   4.4223   1.5358 0.1879907 2.175801 
1 1 1   36   14    9 o   5.0130   1.0481   30.330   11.890   41.934   16.701   18.406   16.930   5.9118   1.4285   4.1143   1.5342 1.797508 2.096282 
1 1 1   36   14   10 o   5.4710   1.2260   36.887   14.395   47.585   24.994   31.578   17.608   5.9149   1.8794   5.0272   1.5749 0.8877964 2.452036 
1 1 1   36   14   11 o   3.2500   1.0301  -1.7884   13.064   7.6607   22.541  -6.5672   16.030   3.7448   1.6246   2.7552   1.2671 0.9895198 2.060289 
1 1 1   36   15    0 o   10.573   0.6674  118.058   14.104  118.751   19.638  117.318   20.269   10.616   0.9249   10.529   0.9625 0.8646584E-01 1.334882 
1 1 1   36   15    1 o   3.1639   0.9204   1.3939   10.356   14.723   14.522 -12.3950   14.771   3.8429   1.4233   2.4848   1.1672 1.358025 1.840702 
1 1 1   36   15    2 o   2.8405   0.8792  -5.2879   10.290 -18.7724   14.492   8.4270   14.615   2.2582   1.0870   3.4228   1.3821 -1.164590 1.758349 
1 1 1   36   15    3 o   4.4044   1.1132   21.435   12.306   24.352   18.833   19.262   16.257   4.6046   1.6325   4.2043   1.5139 0.4002032 2.226438 
1 1 1   36   15    4 o   4.7072   1.1294   26.028   12.584   27.757   19.233   24.734   16.640   4.8203   1.6538   4.5942   1.5385 0.2260475 2.258759 
1 1 1   36   15    5 o   4.9784   1.1197   30.369   12.660   25.715   19.376   33.835   16.723   4.6688   1.6558   5.2879   1.5077 -0.6190572 2.239362 
1 1 1   36   15    6 o   3.1585   0.9836   0.3179   12.115  -5.2678   18.909   4.2075   15.779   3.0789   1.4008   3.2381   1.3813 -0.1591582 1.967271 
1 1 1   36   15    7 o   4.2181   1.0346   17.910   12.440  -2.3827   18.735   33.914   16.638   3.1636   1.4210   5.2726   1.5040 -2.109048 2.069156 
1 1 1   36   15    8 o   4.2621   1.0610   20.299   11.610   12.366   16.243   28.585   16.600   3.6947   1.4689   4.8295   1.5313 -1.134762 2.121925 
1 1 1   36   15    9 o   4.4364   1.0788   22.256   12.119   34.336   17.851   11.928   16.505   5.2125   1.5774   3.6603   1.4720 1.552198 2.157528 
1 1 1   36   15   10 o   4.0541   1.0739   18.446   11.804   15.879   17.521   20.580   15.973   3.9194   1.5358   4.1887   1.5015 -0.2693045 2.147796 
1 1 1   36   16    0 o   3.1169   0.9436   2.9219   10.479   2.9595   14.568   2.8816   15.085   3.0979   1.3245   3.1359   1.3445 -0.3802919E-01 1.887290 
1 1 1   36   16    1 o   4.3101   1.0574   20.818   11.319   15.569   16.114   25.929   15.902   3.9355   1.4906   4.6848   1.5002 -0.7493269 2.114795 
1 1 1   36   16    2 o   4.0327   1.0346   17.371   10.867   21.095   15.304   13.584   15.432   4.2974   1.4752   3.7680   1.4510 0.5293956 2.069181 
1 1 1   36   16    3 o   4.4472   1.0885   23.118   12.124   15.564   18.906   28.395   15.800   4.0300   1.5902   4.8644   1.4867 -0.8343987 2.176921 
1 1 1   36   16    4 o   4.3498   1.0841   21.525   12.441   9.9349   19.368   29.665   16.232   3.7479   1.5604   4.9517   1.5054 -1.203871 2.168209 
1 1 1   36   16    5 o   4.2189   1.1307   19.310   12.882   17.063   21.731   20.527   15.995   4.1957   1.6884   4.2421   1.5044 -0.4639864E-01 2.261404 
1 1 1   36   16    6 o   4.0205   1.1030   12.488   12.842   29.873   21.063   2.2012   16.202   4.8889   1.7272   3.1521   1.3724 1.736831 2.206039 
1 1 1   36   16    7 o   3.9121   1.0580   15.105   12.509   0.1540   20.148   24.483   15.957   3.3282   1.4858   4.4960   1.5066 -1.167801 2.115961 
1 1 1   36   16    8 o   3.2524   1.0066   2.9933   12.322  -4.1799   20.980   6.7708   15.225   3.2172   1.4682   3.2877   1.3773 -0.7054019E-01 2.013151 
1 1 1   36   17    0 o   5.6595   1.0894   38.778   12.850   30.000   17.585   48.835   18.824   4.9607   1.5764   6.3582   1.5038 -1.397526 2.178702 
1 1 1   36   17    1 o   3.3167   0.9767   4.1652   11.441   14.480   15.625  -7.7585   16.799   3.8217   1.4629   2.8116   1.2945 1.010086 1.953402 
1 1 1   36   17    2 o   6.5188   1.0138   50.591   12.864   55.764   18.609   45.857   17.802   6.8691   1.4020   6.1685   1.4648 0.7005687 2.027637 
1 1 1   36   17    3 f   4.7382   1.1230   29.382   14.154  -4.9559   30.569   38.753   15.969   3.7949   1.7468   5.6816   1.4116 -1.886694 2.245915 
1 1 1   36   17    4 o   3.6521   1.1214   7.5466   13.537  -3.3462   30.214   10.282   15.142   3.7988   1.7442   3.5054   1.4098 0.2934768 2.242741 
1 1 1   36   17    5 f   4.3431   1.2277   19.749   14.246   20.499   31.285   19.552   16.001   4.5558   1.9442   4.1303   1.4998 0.4254861 2.455453 
1 1 1   36   17    6 o   4.8025   1.1862   30.912   14.648   7.5441   32.101   37.057   16.462   4.1399   1.8598   5.4651   1.4728 -1.325248 2.372321 
1 1 1   36   18    0 o   4.2366   1.1620   18.820   14.477   10.249   21.221   26.280   19.800   3.8233   1.6151   4.6500   1.6711 -0.8266966 2.324097 
1 1 1   36   18    1 o   7.4280   1.1450   70.341   16.990   51.303   24.647   87.580   23.453   6.1562   1.8513   8.6999   1.3479 -2.543678 2.290052 
1 1 1   36   18    2 o   6.6434   1.1376   57.867   16.414   31.855   24.040   80.585   22.467   4.9582   1.8323   8.3285   1.3488 -3.370289 2.275187 
1 1 1   36   18    3 o   4.3930   1.2889   18.972   17.132   25.513   32.420   16.438   20.179   4.7409   1.9992   4.0451   1.6273 0.6958165 2.577781 
1 1 1   36   18    4 f   2.9039   0.9524  -8.1222   13.034 -11.2567   20.641  -6.0436   16.809   2.9706   1.3904   2.8372   1.3020 0.1334789 1.904859 
1 1 1   36   19    0 o   4.6102   1.0518   24.282   11.919   10.899   16.193   40.109   17.609   3.5713   1.4503   5.6491   1.5236 -2.077759 2.103536 
1 1 1   37    0    0 o   2.5624   1.2024  -3.9731   16.380   0.0000   21.780  -9.1468   24.854   2.6216   1.7088   2.5032   1.6921 -0.000000 0.000000 
1 1 1   37    0    1 o   5.3511   1.6122   44.496   18.292   52.470   24.776   34.942   27.121   6.0902   2.2125   4.6121   2.3455 -0.000000 0.000000 
1 1 1   37    0    2 o   4.3497   1.2937   24.738   16.641   51.777   21.735 -13.5608   25.868   6.2581   1.9756   2.4413   1.6709 -0.000000 0.000000 
1 1 1   37    0    3 o   3.8782   1.4624   18.353   17.266   0.5478   23.097   40.907   25.996   2.7050   1.7620   5.0513   2.3344 -0.000000 0.000000 
1 1 1   37    0    4 o   4.0560   1.5140   23.503   16.782   12.739   21.580   39.970   26.693   3.1669   1.8996   4.9450   2.3581 -0.000000 0.000000 
1 1 1   37    0    5 o   13.656   0.9118  197.692   24.326  184.455   32.984  213.476   36.019   13.150   1.2821   14.161   1.2967 -0.000000 0.000000 
1 1 1   37    0    6 o   4.4318   1.5985   32.877   17.775   32.406   23.825   33.467   26.694   4.4159   2.2088   4.4476   2.3113 -0.000000 0.000000 
1 1 1   37    0    7 o   4.6149   1.5765   33.673   17.709   21.976   23.766   48.277   26.555   3.7060   2.0929   5.5238   2.3582 -0.000000 0.000000 
1 1 1   37    0    8 o   6.5003   1.4562   62.624   19.052   85.458   25.662   34.584   28.437   8.5267   1.6942   4.4739   2.3688 -0.000000 0.000000 
1 1 1   37    0    9 o   3.4771   1.4164   13.953   17.009  -1.1598   22.986   32.246   25.288   2.6048   1.7177   4.3494   2.2525 -0.000000 0.000000 
1 1 1   37    0   10 o   2.4863   1.1246 -15.2408   14.331 -44.8283   19.505   19.470   21.126   1.4761   1.0785   3.4965   1.9738 -0.000000 0.000000 
1 1 1   37    0   11 o   2.5551   1.2683 -27.9364   17.230 -40.1933   19.636   13.087   35.924   1.5398   1.1200   3.5704   2.2759 -0.000000 0.000000 
1 1 1   37    0   12 o   4.4619   1.5101   34.417   20.173   51.229   24.011  -5.9387   37.200   5.8546   2.1960   3.0692   2.0733 -0.000000 0.000000 
1 1 1   37    0   13 o   5.3828   1.6930   51.150   20.357   55.744   23.964   39.240   38.584   6.2245   2.1401   4.5410   2.6238 -0.000000 0.000000 
1 1 1   37    0   14 o   5.3565   1.6947   36.479   21.232   12.566   25.556   89.750   38.145   3.1846   1.9827   7.5285   2.7489 -0.000000 0.000000 
1 1 1   37    0   15 o   4.8204   1.3970   39.535   18.640   60.782   23.112   0.0000   31.527   6.6917   1.9851   2.9490   1.9663 -0.000000 0.000000 
1 1 1   37    0   16 f   2.6247   1.2535 -12.1494   17.941 -27.7426   22.423   15.597   29.911   1.8755   1.3383   3.3739   2.1198 -0.000000 0.000000 
1 1 1   37    1    0 o   8.4262   0.8167   74.997   13.581   90.321   19.528   60.644   18.900   9.2995   1.0500   7.5530   1.2511 1.746537 1.633318 
1 1 1   37    1    1 o   7.5885   0.9068   62.525   13.247   49.464   18.451   76.419   19.030   6.6515   1.4295   8.5255   1.1161 -1.874038 1.813606 
1 1 1   37    1    2 o   10.277   0.7237  110.377   14.861  104.774   21.014  115.983   21.018   10.005   1.0502   10.550   0.9961 -0.5452061 1.447498 
1 1 1   37    1    3 o   11.062   0.7068  128.874   15.374  102.669   21.701  155.278   21.783   9.8737   1.0989   12.250   0.8891 -2.376182 1.413554 
1 1 1   37    1    4 o   4.4278   0.9793   15.969   12.098  -8.7604   17.168   40.368   17.052   2.8905   1.3226   5.9650   1.4447 -3.074452 1.958679 
1 1 1   37    1    5 o   2.7306   0.8877 -13.2270   11.526   0.0000   16.638 -25.4324   15.983   3.1906   1.3899   2.2706   1.1045 0.9200089 1.775327 
1 1 1   37    1    6 o   3.6414   0.9719   3.8674   11.747   25.679   16.510 -18.4919   16.716   4.7639   1.5290   2.5189   1.2003 2.244946 1.943836 
1 1 1   37    1    7 o   5.3426   1.0950   33.380   12.374   33.444   17.170   33.311   17.848   5.3530   1.5282   5.3322   1.5687 0.2081442E-01 2.190078 
1 1 1   37    1    8 o   7.9788   0.9009   71.297   13.618   52.600   19.216   90.158   19.300   6.7477   1.4658   9.2099   1.0478 -2.462170 1.801830 
1 1 1   37    1    9 o   3.2810   0.9684  -0.2287   11.673   15.415   16.503 -15.8914   16.513   3.9996   1.5100   2.5624   1.2129 1.437212 1.936836 
1 1 1   37    1   10 o   5.4451   1.0814   35.193   12.445   41.529   17.289   28.381   17.927   5.9618   1.4613   4.9283   1.5944 1.033524 2.162782 
1 1 1   37    1   11 o   3.7800   1.0494   4.3364   13.346 -16.3890   18.372   27.489   19.419   2.7110   1.2821   4.8490   1.6618 -2.137956 2.098895 
1 1 1   37    1   12 o   6.9973   1.1119   58.957   15.172   57.556   21.019   60.481   21.923   6.9201   1.5564   7.0744   1.5884 -0.1542730 2.223816 
1 1 1   37    1   13 o   3.8094   1.1072   11.027   13.553   13.770   19.660   8.5419   18.711   3.9672   1.6026   3.6516   1.5281 0.3155324 2.214373 
1 1 1   37    1   14 o   4.9364   1.1494   28.696   14.377   12.016   20.541   44.715   20.131   3.9015   1.6142   5.9713   1.6368 -2.069727 2.298889 
1 1 1   37    1   15 o   2.8786   0.9274  -8.9239   12.185   4.4811   17.705 -20.9869   16.796   3.3565   1.4480   2.4008   1.1593 0.9557123 1.854896 
1 1 1   37    1   16 o   3.3296   0.9412  -7.9161   12.130 -38.2275   16.603   26.784   17.764   2.0210   1.0087   4.6383   1.5894 -2.617362 1.882461 
1 1 1   37    2    0 o   4.5244   1.0034   17.920   12.127   39.812   17.241  -3.5212   17.062   5.9478   1.4601   3.1009   1.3768 2.846931 2.006892 
1 1 1   37    2    1 o   7.6109   0.9176   63.528   13.229   42.790   18.312   86.165   19.132   6.1468   1.5022   9.0749   1.0541 -2.928154 1.835165 
1 1 1   37    2    2 o   11.315   0.6898  133.851   15.313  103.113   21.271  166.922   22.063   9.9131   1.0729   12.717   0.8675 -2.803492 1.379689 
1 1 1   37    2    3 o   4.1862   1.0905   16.753   12.082   13.827   17.013   19.730   17.159   3.9872   1.5264   4.3852   1.5579 -0.3979869 2.181048 
1 1 1   37    2    4 o   4.0776   1.0563   14.174   11.992   2.9305   16.898   25.580   17.020   3.3601   1.4313   4.7950   1.5538 -1.434931 2.112529 
1 1 1   37    2    5 o   5.6107   1.0208   35.807   12.693   56.446   17.960   15.209   17.942   7.1271   1.3082   4.0942   1.5675 3.032923 2.041694 
1 1 1   37    2    6 o   6.7279   0.9926   51.398   13.166   62.565   18.529   40.010   18.712   7.6126   1.2170   5.8432   1.5683 1.769409 1.985133 
1 1 1   37    2    7 o   2.4307   0.8150 -18.9895   10.975  -6.6098   15.380 -31.8351   15.667   2.7732   1.2623   2.0882   1.0313 0.6850276 1.630018 
1 1 1   37    2    8 o   4.1493   1.0567   16.071   11.974   27.716   16.962   4.5013   16.907   4.8981   1.5474   3.4005   1.4394 1.497630 2.113315 
1 1 1   37    2    9 o   4.8832   1.0753   26.901   12.354   14.644   17.525   39.010   17.418   3.9966   1.5442   5.7697   1.4967 -1.773030 2.150538 
1 1 1   37    2   10 o   5.7403   1.0635   39.035   12.431   34.057   17.953   43.619   17.229   5.3536   1.5729   6.1269   1.4318 -0.7732568 2.126965 
1 1 1   37    2   11 o   6.2688   1.1067   47.634   14.793   25.878   20.876   69.576   20.965   4.7575   1.7153   7.7802   1.3988 -3.022691 2.213314 
1 1 1   37    2   12 o   4.0435   1.1131   13.549   13.731   0.9673   19.474   25.989   19.364   3.3782   1.4868   4.7089   1.6569 -1.330714 2.226144 
1 1 1   37    2   13 o   2.8532   0.9214 -14.7938   12.957 -39.4936   19.175   5.9597   17.576   2.2530   1.1177   3.4534   1.4650 -1.200320 1.842701 
1 1 1   37    2   14 o   6.0904   1.1445   46.342   14.196   49.044   20.153   43.681   19.999   6.2844   1.5994   5.8964   1.6375 0.3880119 2.289002 
1 1 1   37    2   15 o   4.4986   1.1171   23.722   13.346   10.603   19.873   34.500   18.012   3.7635   1.5749   5.2338   1.5847 -1.470268 2.234163 
1 1 1   37    2   16 o   6.7961   1.1078   58.304   14.861   47.844   20.945   68.910   21.090   6.0571   1.6734   7.5351   1.4521 -1.477938 2.215641 
1 1 1   37    3    0 o   5.8389   1.0438   38.448   12.625   25.052   17.686   52.366   18.027   4.7969   1.5854   6.8809   1.3582 -2.083990 2.087614 
1 1 1   37    3    1 o   8.2306   0.9149   76.307   13.772  108.536   19.532   44.437   19.423   10.223   0.9553   6.2384   1.5606 3.984353 1.829777 
1 1 1   37    3    2 o   5.0420   0.9815   25.664   12.104   50.071   17.434   2.9464   16.819   6.7188   1.3443   3.3653   1.4306 3.353546 1.963079 
1 1 1   37    3    3 o   9.7980   0.7400  100.787   14.500  101.458   20.419  100.105   20.595   9.8346   1.0381   9.7614   1.0549 0.7320786E-01 1.480064 
1 1 1   37    3    4 o   8.9660   0.7869   85.545   13.860  105.234   19.902   67.007   19.312   10.024   0.9927   7.9078   1.2211 2.116309 1.573705 
1 1 1   37    3    5 o   3.3430   0.9675  -0.3261   11.636 -17.8384   16.362   17.594   16.552   2.5047   1.1919   4.1813   1.5243 -1.676636 1.934951 
1 1 1   37    3    6 o   5.6077   0.8776   34.528   12.338   69.213   17.100  -3.1300   17.818   8.0754   1.0588   3.1400   1.3998 4.935390 1.755151 
1 1 1   37    3    7 o   5.5940   1.0645   36.459   12.621   48.747   17.962   24.477   17.737   6.5197   1.4179   4.6683   1.5883 1.851400 2.129066 
1 1 1   37    3    8 o   6.5957   0.9966   49.752   13.028   39.033   18.502   60.295   18.348   5.7467   1.5667   7.4447   1.2323 -1.698047 1.993287 
1 1 1   37    3    9 o   3.5150   1.0235   6.6498   11.835   0.3563   16.796   12.856   16.680   3.1874   1.3923   3.8426   1.5005 -0.6551731 2.046927 
1 1 1   37    3   10 o   2.6557   0.8714 -11.4186   11.224  -4.5201   15.898 -18.2747   15.849   2.8915   1.3030   2.4200   1.1575 0.4714336 1.742844 
1 1 1   37    3   11 o   3.9532   1.1195   13.282   13.446   11.951   19.551   14.477   18.523   3.9093   1.5913   3.9970   1.5750 -0.8763027E-01 2.238974 
1 1 1   37    3   12 o   5.0788   1.0609   26.804   13.814   55.262   20.198   1.7912   18.936   6.7874   1.5251   3.3702   1.4751 3.417188 2.121740 
1 1 1   37    3   13 o   2.9759   0.9604  -9.9998   13.241   3.8301   18.684 -23.9549   18.768   3.4256   1.4826   2.5262   1.2212 0.8994429 1.920797 
1 1 1   37    3   14 o   4.0377   1.1208   15.531   13.612   7.2039   19.902   22.850   18.658   3.6351   1.5510   4.4403   1.6184 -0.8052361 2.241604 
1 1 1   37    3   15 o   7.4314   1.0206   65.422   14.787   83.991   21.918   49.910   20.033   8.5715   1.2786   6.2913   1.5911 2.280151 2.041112 
1 1 1   37    3   16 o   6.0594   1.0141   46.234   13.971   17.148   20.103   73.407   19.431   4.0738   1.6294   8.0449   1.2077 -3.971070 2.028137 
1 1 1   37    4    0 o   3.7953   0.9905   9.0767   11.415   24.588   15.703  -8.3042   16.623   4.7255   1.4884   2.8651   1.3073 1.860349 1.981023 
1 1 1   37    4    1 o   10.361   0.7102  112.071   14.706  116.639   20.782  107.491   20.812   10.582   0.9820   10.139   1.0263 0.4421196 1.420414 
1 1 1   37    4    2 o   6.6667   0.9843   49.486   12.954   37.750   18.222   61.478   18.419   5.7389   1.5508   7.5945   1.2126 -1.855523 1.968605 
1 1 1   37    4    3 o   3.8838   0.9673   7.0346   11.737   30.789   16.543 -17.0380   16.654   5.2007   1.5047   2.5669   1.2159 2.633777 1.934604 
1 1 1   37    4    4 o   4.3952   1.0061   16.597   12.133  -4.7401   17.116   38.145   17.201   3.0284   1.3594   5.7621   1.4837 -2.733698 2.012286 
1 1 1   37    4    5 o   5.6405   1.0494   37.197   12.257   45.602   16.916   27.907   17.784   6.3422   1.3733   4.9388   1.5870 1.403432 2.098737 
1 1 1   37    4    6 o   6.5924   1.0126   49.888   12.969   51.419   18.187   48.304   18.497   6.7159   1.3994   6.4690   1.4639 0.2469516 2.025178 
1 1 1   37    4    7 o   3.3502   0.9954   4.1338   11.408  -0.6537   15.737   9.4359   16.561   3.0579   1.3414   3.6425   1.4711 -0.5845728 1.990823 
1 1 1   37    4    8 o   6.7839   0.9963   52.818   13.078   58.056   18.524   47.613   18.467   7.1665   1.3417   6.4012   1.4731 0.7652860 1.992535 
1 1 1   37    4    9 o   4.3603   1.0632   19.396   12.094   7.0745   17.151   31.584   17.058   3.5390   1.4705   5.1816   1.5361 -1.642604 2.126475 
1 1 1   37    4   10 o   6.8440   0.9838   53.898   13.212   66.318   18.697   41.510   18.673   7.7948   1.1993   5.8931   1.5599 1.901628 1.967668 
1 1 1   37    4   11 o   4.1817   1.1049   15.123   13.389   1.1936   18.450   30.616   19.458   3.3233   1.4553   5.0402   1.6628 -1.716887 2.209702 
1 1 1   37    4   12 o   3.2915   1.0196  -0.6241   13.115  -9.5861   18.128   9.2178   18.997   2.8751   1.3311   3.7079   1.5447 -0.8327582 2.039120 
1 1 1   37    4   13 o   7.2151   1.0380   62.270   14.685   47.841   20.897   76.348   20.641   6.1752   1.6574   8.2549   1.2502 -2.079712 2.076071 
1 1 1   37    4   14 o   4.5246   1.1691   23.418   13.837   30.599   20.707   17.624   18.599   4.9430   1.7148   4.1061   1.5897 0.8369255 2.338290 
1 1 1   37    4   15 o   3.7438   1.0987   11.127   13.564   8.2041   19.329   13.964   19.039   3.6079   1.5337   3.8796   1.5737 -0.2717462 2.197378 
1 1 1   37    5    0 o   6.6559   0.9387   48.812   12.230   58.106   17.285   39.495   17.306   7.4071   1.1668   5.9048   1.4709 1.502289 1.877479 
1 1 1   37    5    1 o   5.4029   1.0863   33.226   12.376   28.533   17.420   38.009   17.586   5.0337   1.5648   5.7721   1.5071 -0.7384024 2.172526 
1 1 1   37    5    2 o   6.7779   0.9606   51.336   12.719   59.642   17.589   42.231   18.414   7.4863   1.1747   6.0694   1.5202 1.416869 1.921229 
1 1 1   37    5    3 o   2.7416   0.8802 -11.7428   11.136 -26.0284   15.669   2.8391   15.830   2.2238   1.0844   3.2593   1.3868 -1.035514 1.760378 
1 1 1   37    5    4 o   4.0418   1.0714   15.558   11.700   16.254   16.871   14.914   16.240   4.1007   1.5311   3.9830   1.4992 0.1176732 2.142841 
1 1 1   37    5    5 f   5.7510   1.0646   38.648   12.579   46.708   17.697   30.418   17.883   6.3857   1.4222   5.1163   1.5846 1.269382 2.129200 
1 1 1   37    5    6 o   5.4130   1.0309   33.501   12.403   16.150   17.411   51.378   17.673   4.0956   1.5498   6.7303   1.3597 -2.634695 2.061771 
1 1 1   37    5    7 o   3.1919   0.9771   1.2479   11.495  -0.3639   16.137   2.9083   16.378   3.1044   1.3601   3.2795   1.4033 -0.1750636 1.954290 
1 1 1   37    5    8 o   4.8896   1.1040   27.652   12.284   31.952   17.346   23.326   17.398   5.2129   1.5499   4.5663   1.5725 0.6466374 2.207940 
1 1 1   37    5    9 o   3.6901   1.0062   8.0917   11.707  -7.1388   16.619   23.094   16.494   2.8575   1.3051   4.5227   1.5317 -1.665151 2.012309 
1 1 1   37    5   10 o   3.5661   1.0517   6.4571   12.492   12.758   18.810   1.4844   16.710   3.9196   1.5731   3.2126   1.3962 0.7070081 2.103365 
1 1 1   37    5   11 o   3.3523   0.9777  -1.1766   12.422   19.548   17.111 -24.2687   18.062   4.2392   1.5491   2.4654   1.1933 1.773782 1.955469 
1 1 1   37    5   12 o   5.0456   1.1870   31.379   14.009   31.669   19.366   31.061   20.290   5.0697   1.6582   5.0214   1.6988 0.4826117E-01 2.373946 
1 1 1   37    5   13 o   6.8307   1.1039   57.142   14.734   55.927   21.528   58.212   20.209   6.7098   1.6221   6.9517   1.4977 -0.2419786 2.207843 
1 1 1   37    5   14 o   5.1332   1.1682   33.457   14.154   23.078   20.620   42.707   19.465   4.4597   1.6868   5.8067   1.6165 -1.347003 2.336365 
1 1 1   37    5   15 o   3.4484   1.0500   5.0451   13.349  -1.9231   19.298   11.438   18.485   3.1809   1.4343   3.7160   1.5338 -0.5351031 2.099941 
1 1 1   37    6    0 o   3.9172   1.0287   11.909   11.588   23.772   16.326  -0.1347   16.450   4.6545   1.5225   3.1799   1.3837 1.474609 2.057353 
1 1 1   37    6    1 o   3.3574   0.9629   0.5636   11.422   17.576   16.105 -16.6541   16.202   4.1830   1.5068   2.5318   1.1993 1.651213 1.925789 
1 1 1   37    6    2 o   4.1720   1.0572   16.375   11.595   8.0647   15.919   25.765   16.921   3.5501   1.4393   4.7940   1.5488 -1.243884 2.114349 
1 1 1   37    6    3 o   3.0120   0.9371  -1.7471   11.020  -5.7710   16.023   1.8649   15.180   2.8790   1.3017   3.1450   1.3485 -0.2660460 1.874281 
1 1 1   37    6    4 o   3.1357   0.9637  -0.7503   11.473   6.1639   16.385  -7.4010   16.069   3.4580   1.4371   2.8134   1.2844 0.6445143 1.927363 
1 1 1   37    6    5 o   4.6626   1.0848   23.735   12.154   14.574   16.905   33.538   17.487   3.9740   1.5215   5.3512   1.5467 -1.377214 2.169621 
1 1 1   37    6    6 o   4.4706   1.0963   21.925   12.016   24.536   16.880   19.242   17.109   4.6569   1.5494   4.2842   1.5516 0.3727350 2.192691 
1 1 1   37    6    7 o   8.7164   0.8970   87.281   14.095  123.395   19.916   51.041   19.951   10.843   0.9184   6.5902   1.5412 4.252403 1.794082 
1 1 1   37    6    8 o   5.5258   1.0607   35.900   12.547   48.581   17.758   23.257   17.731   6.4919   1.4082   4.5598   1.5865 1.932106 2.121340 
1 1 1   37    6    9 o   3.4711   1.0204   6.8535   11.655   6.9268   15.825   6.7666   17.228   3.4271   1.4173   3.5152   1.4683 -0.8801770E-01 2.040714 
1 1 1   37    6   10 o   4.1618   1.1010   17.742   12.671   10.414   19.041   23.565   16.974   3.7944   1.5604   4.5293   1.5536 -0.7349160 2.201956 
1 1 1   37    6   11 o   3.7079   1.0976   8.8029   13.664   7.9617   19.255   9.6560   19.392   3.6630   1.5425   3.7528   1.5618 -0.8979559E-01 2.195117 
1 1 1   37    6   12 o   3.7049   1.0545   6.5015   12.932   24.019   19.231  -7.9605   17.473   4.5443   1.6451   2.8655   1.3197 1.678756 2.108988 
1 1 1   37    6   13 o   4.4551   1.1428   22.516   13.739   12.008   20.123   31.692   18.803   3.8689   1.5989   5.0412   1.6331 -1.172256 2.285522 
1 1 1   37    6   14 o   3.1006   0.9745  -3.4293   12.708   8.8104   17.765 -16.2566   18.187   3.5575   1.4889   2.6438   1.2576 0.9137053 1.948957 
1 1 1   37    6   15 o   3.4480   1.0292   6.4559   12.610  -3.2684   19.001   14.110   16.858   3.1071   1.4100   3.7888   1.4995 -0.6816907 2.058304 
1 1 1   37    7    0 o   5.2713   1.0509   31.884   11.743   37.961   16.238   25.222   17.003   5.7829   1.4154   4.7597   1.5536 1.023119 2.101722 
1 1 1   37    7    1 o   9.1347   0.7588   88.332   13.846   83.191   19.536   93.520   19.625   8.8532   1.1034   9.4161   1.0421 -0.5629396 1.517675 
1 1 1   37    7    2 o   9.6787   0.7475   99.143   14.462   95.227   20.192  103.268   20.725   9.4785   1.0651   9.8790   1.0489 -0.4005489 1.494912 
1 1 1   37    7    3 o   3.2906   0.9789   2.1998   11.451   11.604   16.026  -7.6115   16.369   3.7476   1.4687   2.8336   1.2946 0.9140139 1.957847 
1 1 1   37    7    4 f   3.6580   1.0345   9.6534   11.588   13.986   16.317   5.2441   16.461   3.9077   1.4951   3.4082   1.4302 0.4995499 2.069038 
1 1 1   37    7    5 o   5.8441   1.0552   40.022   12.553   48.339   17.696   31.597   17.809   6.4963   1.4030   5.1919   1.5765 1.304434 2.110443 
1 1 1   37    7    6 o   6.6933   0.9763   52.591   13.124   26.572   18.584   78.475   18.536   4.8167   1.6258   8.5699   1.0815 -3.753143 1.952658 
1 1 1   37    7    7 o   3.7876   0.9816   8.1744   11.572   27.832   16.329 -11.6600   16.402   4.8935   1.5140   2.6816   1.2499 2.211891 1.963271 
1 1 1   37    7    8 o   7.0977   0.9528   57.289   13.131   44.811   18.459   70.071   18.683   6.1591   1.5101   8.0364   1.1624 -1.877262 1.905681 
1 1 1   37    7    9 o   4.8640   1.1001   27.876   12.201   32.170   17.181   23.507   17.331   5.1894   1.5424   4.5386   1.5691 0.6508651 2.200237 
1 1 1   37    7   10 o   3.8075   1.0479   12.276   12.025   2.5899   17.585   20.785   16.482   3.3094   1.4353   4.3056   1.5271 -0.9962523 2.095759 
1 1 1   37    7   11 o   3.2872   0.9994  -2.4468   13.035   15.260   18.245 -20.9069   18.629   3.9859   1.5655   2.5886   1.2425 1.397252 1.998717 
1 1 1   37    7   12 o   5.1358   1.1342   31.497   13.839   47.490   19.968   16.715   19.197   6.1817   1.6020   4.0900   1.6061 2.091668 2.268439 
1 1 1   37    7   13 o   2.5589   0.8603 -17.9695   12.189 -28.3456   17.151  -7.3828   17.325   2.2662   1.1112   2.8516   1.3135 -0.5854309 1.720527 
1 1 1   37    7   14 o   3.3318   1.0086   0.4646   12.771   16.858   18.695 -13.8779   17.486   4.0196   1.5828   2.6440   1.2505 1.375529 2.017244 
1 1 1   37    8    0 o   14.356   0.6038  214.441   17.269  235.115   24.409  193.722   24.435   15.077   0.8095   13.635   0.8960 1.442242 1.207514 
1 1 1   37    8    1 f   4.3721   1.0499   19.207   11.848   31.705   16.716   6.5903   16.795   5.2315   1.5122   3.5126   1.4570 1.718974 2.099890 
1 1 1   37    8    2 o   9.4428   0.7485   94.799   14.080   84.739   19.734  105.231   20.096   8.9056   1.1080   9.9800   1.0068 -1.074444 1.497092 
1 1 1   37    8    3 o   3.8281   1.0383   12.847   11.307   8.0568   16.186   17.413   15.801   3.5404   1.4453   4.1157   1.4910 -0.5753198 2.076503 
1 1 1   37    8    4 o   3.2253   0.9630   1.0971   11.190  -9.0543   15.625   11.786   16.033   2.7016   1.2455   3.7491   1.4691 -1.047464 1.926036 
1 1 1   37    8    5 o   3.4746   0.9705   3.6873   11.323 -12.9418   15.924   20.696   16.105   2.5957   1.2169   4.3535   1.5122 -1.757731 1.941021 
1 1 1   37    8    6 f   3.8224   1.0033   10.266   11.687   26.009   16.155  -7.0226   16.929   4.7504   1.5111   2.8945   1.3202 1.855911 2.006554 
1 1 1   37    8    7 f   5.3395   1.0497   33.456   12.295   46.861   17.321   19.843   17.455   6.3694   1.3981   4.3097   1.5662 2.059617 2.099421 
1 1 1   37    8    8 o   7.0594   0.9493   56.644   13.079   48.818   18.432   64.580   18.563   6.4450   1.4634   7.6738   1.2095 -1.228826 1.898515 
1 1 1   37    8    9 o   4.7109   1.0807   25.597   12.336   36.434   17.207   14.136   17.695   5.5022   1.5154   3.9195   1.5410 1.582777 2.161319 
1 1 1   37    8   10 o   2.8189   0.9097  -8.4394   11.877 -21.5597   18.014   1.6497   15.797   2.5187   1.2123   3.1190   1.3566 -0.6003895 1.819326 
1 1 1   37    8   11 o   6.4512   1.1170   51.229   14.364   58.262   20.507   44.455   20.127   6.9435   1.5189   5.9588   1.6381 0.9847260 2.233916 
1 1 1   37    8   12 o   4.1389   1.0162   10.098   13.043   40.215   18.989 -16.8000   17.946   5.6570   1.6044   2.6208   1.2474 3.036249 2.032303 
1 1 1   37    8   13 o   3.0916   0.9901  -3.3123   13.202  -5.7794   19.021  -1.0187   18.339   3.0300   1.3885   3.1533   1.4119 -0.1233156 1.980251 
1 1 1   37    8   14 o   3.6234   1.0147   5.7146   12.699 -15.3706   18.077   26.255   17.842   2.6499   1.2586   4.5970   1.5920 -1.947132 2.029379 
1 1 1   37    9    0 o   4.5947   1.0808   23.589   11.707   27.157   16.402   19.884   16.716   4.8641   1.5194   4.3253   1.5375 0.5387597 2.161609 
1 1 1   37    9    1 o   4.5724   0.9137   17.811   11.546 -10.2132   16.217   46.626   16.444   2.7210   1.2595   6.4238   1.3240 -3.702745 1.827366 
1 1 1   37    9    2 o   9.2146   0.7596   91.160   13.832  105.506   19.462   76.517   19.663   10.004   0.9727   8.4251   1.1669 1.579064 1.519158 
1 1 1   37    9    3 f   5.0312   1.0452   28.165   12.257   44.614   17.538   12.462   17.136   6.2124   1.4397   3.8499   1.5156 2.362492 2.090424 
1 1 1   37    9    4 o   5.0247   1.0194   28.900   11.688   14.165   16.752   42.878   16.316   3.9294   1.5122   6.1200   1.3674 -2.190662 2.038764 
1 1 1   37    9    5 o   4.8475   1.0781   27.015   12.043   35.236   16.875   18.483   17.191   5.4749   1.4978   4.2202   1.5512 1.254753 2.156250 
1 1 1   37    9    6 o   3.8153   1.0498   12.547   11.714   17.580   16.254   7.1078   16.898   4.1163   1.5090   3.5143   1.4598 0.6020238 2.099566 
1 1 1   37    9    7 o   5.3980   1.0800   34.555   12.489   25.293   17.428   44.333   17.907   4.6711   1.5744   6.1248   1.4786 -1.453733 2.159906 
1 1 1   37    9    8 o   4.5129   1.0625   22.753   11.983   33.786   16.713   11.081   17.191   5.3066   1.5052   3.7191   1.4999 1.587428 2.124959 
1 1 1   37    9    9 o   3.8615   1.0743   13.799   12.151   14.020   17.773   13.605   16.650   3.8995   1.5408   3.8236   1.4974 0.7590938E-01 2.148617 
1 1 1   37    9   10 o   3.9253   1.0952   14.557   12.634   14.241   18.991   14.808   16.922   3.9526   1.5827   3.8980   1.5143 0.5460024E-01 2.190421 
1 1 1   37    9   11 o   4.5721   1.1439   24.713   13.165   29.500   18.905   20.205   18.345   4.8838   1.6398   4.2604   1.5954 0.6234093 2.287878 
1 1 1   37    9   12 f   4.1583   1.1392   18.774   13.513   18.317   19.410   19.204   18.823   4.1407   1.6181   4.1760   1.6039 -0.3536940E-01 2.278368 
1 1 1   37    9   13 o   3.0811   0.9807  -2.5074   12.714   2.5312   18.608  -6.9193   17.412   3.3058   1.4542   2.8564   1.3162 0.4493260 1.961350 
1 1 1   37   10    0 o   10.919   0.6689  125.366   14.606  122.810   20.669  127.916   20.643   10.802   0.9567   11.036   0.9352 -0.2345181 1.337899 
1 1 1   37   10    1 o   9.4462   0.7348   95.081   13.762   80.866   19.317  109.734   19.612   8.6866   1.1119   10.206   0.9608 -1.519236 1.469520 
1 1 1   37   10    2 o   6.5808   0.9736   49.364   12.680   64.388   18.125   34.964   17.744   7.7174   1.1743   5.4442   1.5533 2.273247 1.947259 
1 1 1   37   10    3 o   6.0451   0.9813   42.473   12.498   22.098   17.754   62.490   17.597   4.4844   1.5855   7.6059   1.1568 -3.121468 1.962700 
1 1 1   37   10    4 o   5.2199   1.0020   31.507   12.199   50.654   16.871   10.529   17.660   6.6869   1.3084   3.7529   1.5179 2.933949 2.003982 
1 1 1   37   10    5 o   4.4050   1.0412   19.868   11.998   34.730   16.838   4.5368   17.102   5.4166   1.5019   3.3934   1.4425 2.023155 2.082469 
1 1 1   37   10    6 o   8.4773   0.8005   78.325   13.505   84.809   18.860   71.502   19.348   8.8790   1.0621   8.0757   1.1979 0.8032923 1.600945 
1 1 1   37   10    7 o   3.7183   0.9779   7.6341   11.440 -11.1805   15.977   27.427   16.387   2.6326   1.2293   4.8040   1.5213 -2.171443 1.955840 
1 1 1   37   10    8 o   4.3529   0.9444   16.086   11.686   42.525   16.583  -9.9972   16.471   5.9946   1.4072   2.7112   1.2599 3.283463 1.888862 
1 1 1   37   10    9 o   4.2111   1.0318   16.677   12.373  -2.8994   17.822   34.891   17.191   3.0790   1.3842   5.3432   1.5304 -2.264254 2.063535 
1 1 1   37   10   10 o   4.3948   1.1237   22.190   12.617   24.632   19.008   20.266   16.870   4.5564   1.6374   4.2332   1.5395 0.3231807 2.247500 
1 1 1   37   10   11 o   4.5957   1.1633   25.738   13.573   27.657   19.245   23.838   19.147   4.7202   1.6523   4.4712   1.6380 0.2489433 2.326587 
1 1 1   37   10   12 o   4.1845   1.0644   16.651   13.154  -3.4181   18.868   35.628   18.348   3.0940   1.4044   5.2750   1.5998 -2.181000 2.128795 
1 1 1   37   11    0 o   4.4588   1.1121   11.036   13.143   44.623   23.367  -4.5078   15.896   6.0179   1.8010   2.8997   1.3051 3.118143 2.224210 
1 1 1   37   11    1 o   3.7307   1.0888   6.9922   12.731   17.048   21.504   1.5657   15.796   4.3022   1.6965   3.1591   1.3653 1.143158 2.177621 
1 1 1   37   11    2 o   4.8495   1.0857   27.248   11.816   24.721   16.337   30.022   17.112   4.6455   1.5232   5.0535   1.5476 -0.4080005 2.171448 
1 1 1   37   11    3 o   5.2380   1.0395   32.102   11.929   44.380   16.833   19.714   16.907   6.1941   1.3926   4.2819   1.5437 1.912284 2.078997 
1 1 1   37   11    4 o   5.0167   1.1323   29.828   12.660   30.157   20.147   29.612   16.275   5.0263   1.6928   5.0070   1.5041 0.1924467E-01 2.264503 
1 1 1   37   11    5 o   4.1240   1.0715   13.108   12.248   32.475   19.617   0.7346   15.679   5.1648   1.6675   3.0831   1.3460 2.081763 2.142990 
1 1 1   37   11    6 o   4.6740   1.0889   25.791   11.878   29.192   16.682   22.293   16.918   4.9320   1.5310   4.4160   1.5490 0.5159307 2.177886 
1 1 1   37   11    7 o   4.3501   1.0775   21.364   11.734   16.186   16.455   26.722   16.738   3.9744   1.5060   4.7258   1.5414 -0.7513633 2.155033 
1 1 1   37   11    8 o   7.8869   0.9642   73.077   14.445   63.872   22.086   79.958   19.096   7.2364   1.5711   8.5373   1.1184 -1.300878 1.928481 
1 1 1   37   11    9 o   5.8187   1.0656   40.314   13.299   62.315   19.856   22.415   17.909   7.2436   1.4214   4.3939   1.5880 2.849674 2.131215 
1 1 1   37   11   10 o   2.8917   0.9310  -7.9849   12.090   4.2897   17.921 -18.2375   16.378   3.3545   1.4519   2.4290   1.1657 0.9255140 1.861964 
1 1 1   37   11   11 o   3.1540   0.9690  -3.7448   12.402   14.933   17.940 -20.8386   17.163   3.8809   1.5435   2.4270   1.1720 1.453918 1.937975 
1 1 1   37   12    0 o   3.3329   1.0224   1.8338   12.688 -12.0786   22.513   8.3102   15.360   3.1871   1.4783   3.4788   1.4126 -0.2917235 2.044742 
1 1 1   37   12    1 o   7.0759   1.1181   63.457   14.963   46.348   26.538   71.432   18.118   6.0166   1.9392   8.1353   1.1135 -2.118763 2.236167 
1 1 1   37   12    2 o   6.8816   1.1480   55.613   14.868   62.728   25.844   52.092   18.178   7.0589   1.8192   6.7043   1.4009 0.3545761 2.296025 
1 1 1   37   12    3 o   3.7081   1.0746   9.3897   13.160  -6.8525   23.482   16.828   15.891   3.3900   1.5495   4.0262   1.4893 -0.6361232 2.149220 
1 1 1   37   12    4 o   6.1550   1.1948   46.779   14.562   48.208   25.720   46.106   17.667   6.0695   1.9038   6.2406   1.4441 -0.1710682 2.389506 
1 1 1   37   12    5 o   4.9998   1.1698   31.632   14.030   18.882   25.160   37.387   16.902   4.4313   1.8046   5.5683   1.4889 -1.137076 2.339557 
1 1 1   37   12    6 o   5.5354   1.2063   35.628   13.758   49.354   25.133   29.755   16.440   6.1118   1.8762   4.9589   1.5166 1.152958 2.412519 
1 1 1   37   12    7 o   5.4412   1.2427   36.686   14.761   42.711   25.752   33.738   18.014   5.6609   1.9138   5.2214   1.5856 0.4394789 2.485311 
1 1 1   37   12    8 o   4.3044   1.1712   11.342   14.258   42.001   25.579  -2.4789   17.173   5.5821   1.9073   3.0267   1.3600 2.555430 2.342477 
1 1 1   37   12    9 o   3.7611   1.0406   8.6507   12.264   27.467   18.821  -5.2336   16.167   4.7002   1.6346   2.8220   1.2883 1.878209 2.081233 
1 1 1   37   12   10 o   3.8120   1.0754   13.601   12.316   18.188   18.564   9.9948   16.460   4.0884   1.5867   3.5356   1.4520 0.5528321 2.150761 
1 1 1   37   13    0 o   3.1367   0.9478   2.8636   10.573   0.3165   14.853   5.4800   15.054   2.9957   1.3089   3.2776   1.3711 -0.2818248 1.895551 
1 1 1   37   13    1 o   4.0251   1.0606   16.724   11.461   15.022   16.325   18.379   16.093   3.9166   1.4962   4.1337   1.5036 -0.2171304 2.121216 
1 1 1   37   13    2 o   3.5516   0.9898   8.5247   11.132   19.182   15.383  -3.1901   16.129   4.1631   1.4755   2.9401   1.3197 1.222996 1.979555 
1 1 1   37   13    3 o   6.3654   0.9662   48.451   12.326   65.241   17.121   30.384   17.760   7.7320   1.1072   4.9988   1.5838 2.733199 1.932427 
1 1 1   37   13    4 o   7.7947   0.9626   71.945   14.121   59.193   21.729   81.266   18.578   6.9469   1.5973   8.6426   1.0748 -1.695727 1.925271 
1 1 1   37   13    5 o   5.8297   1.0192   46.657   14.769   2.5233   25.755   68.280   18.027   3.7885   1.6864   7.8708   1.1452 -4.082253 2.038487 
1 1 1   37   13    6 o   5.7440   1.2025   41.437   14.174   44.393   25.243   40.075   17.130   5.7521   1.8938   5.7358   1.4825 0.1630640E-01 2.405019 
1 1 1   37   13    7 o   5.1296   1.3838   16.516   15.730   76.674   39.389   5.1022   17.157   6.9111   2.3668   3.3480   1.4345 3.563123 2.767598 
1 1 1   37   13    8 o   4.3363   1.2298   20.913   15.027  -1.9265   38.800   24.943   16.299   4.1543   1.9317   4.5182   1.5226 -0.3639164 2.459624 
1 1 1   37   13    9 o   3.8344   1.1122   12.787   14.246 -21.3083   31.891   21.286   15.923   3.4315   1.6414   4.2373   1.5012 -0.8058898 2.224386 
1 1 1   37   14    0 o   3.5272   0.9946   9.3652   10.885   15.842   15.127   2.4113   15.674   3.9070   1.4516   3.1473   1.3601 0.7597291 1.989161 
1 1 1   37   14    1 o   7.4932   0.8758   63.260   12.837   66.171   18.127   60.331   18.181   7.7431   1.1705   7.2433   1.3029 0.4997554 1.751506 
1 1 1   37   14    2 o   5.6811   1.0289   38.799   11.761   36.013   16.552   41.640   16.713   5.4569   1.4795   5.9053   1.4302 -0.4483838 2.057756 
1 1 1   37   14    3 o   5.5310   1.0283   37.359   11.965   25.416   17.185   48.598   16.671   4.6124   1.5634   6.4497   1.3363 -1.837216 2.056650 
1 1 1   37   14    4 o   3.1799   0.9804   1.5832   11.919  -6.6005   18.803   7.0804   15.410   3.0101   1.3798   3.3498   1.3930 -0.3397367 1.960719 
1 1 1   37   14    5 o   9.1255   0.7967   91.116   14.447  103.029   21.987   82.064   19.165   9.6324   1.1413   8.6186   1.1119 1.013860 1.593360 
1 1 1   37   14    6 o   4.1774   1.1868   14.324   14.054   31.441   26.045   7.2921   16.693   4.9396   1.8892   3.4151   1.4371 1.524478 2.373652 
1 1 1   37   14    7 o   3.8832   1.0544   13.803   13.470 -16.9641   24.602   26.976   16.098   3.0993   1.4710   4.6670   1.5110 -1.567672 2.108730 
1 1 1   37   15    0 o   3.0870   0.8983  -0.8935   10.309   16.401   14.529 -18.4308   14.631   3.9098   1.4277   2.2643   1.0905 1.645556 1.796520 
1 1 1   37   15    1 o   4.0358   1.0319   16.688   11.442   5.6239   16.485   26.973   15.894   3.3463   1.4191   4.7253   1.4984 -1.379030 2.063781 
1 1 1   37   15    2 o   3.6510   0.8301  -3.3115   10.733   35.950   15.160 -42.7687   15.198   5.4784   1.3833   1.8236   0.9178 3.654800 1.660110 
1 1 1   37   15    3 o   4.2733   1.0866   21.107   11.813   23.611   17.486   19.004   16.022   4.4436   1.5733   4.1030   1.4991 0.3406153 2.173102 
1 1 1   37   15    4 o   5.3904   1.1214   35.344   13.166   50.506   20.292   24.321   17.302   6.3055   1.6050   4.4754   1.5666 1.830171 2.242832 
1 1 1   37   15    5 o   7.1267   1.1025   57.567   14.787   89.320   25.847   42.118   18.029   8.4665   1.5847   5.7869   1.5332 2.679614 2.204972 
1 1 1   37   16    0 o   4.0417   0.9286   14.236   10.894  -8.6646   15.681   35.597   15.145   2.6558   1.2326   5.4276   1.3893 -2.771742 1.857252 
1 1 1   37   16    1 o   6.3161   0.9699   47.692   11.907   52.632   17.199   43.145   16.500   6.6646   1.3368   5.9676   1.4057 0.6970367 1.939841 
1 1 1   37   16    2 o   4.4984   1.0192   24.059   11.126   12.567   15.959   34.926   15.519   3.6620   1.4559   5.3348   1.4268 -1.672804 2.038490 
1 1 1   37   16    3 o   4.5441   1.0327   25.131   11.807   9.8174   17.900   36.926   15.709   3.6002   1.4996   5.4880   1.4203 -1.887764 2.065428 
1 1 1   38    0    0 o   4.1152   1.4881   23.650   17.011   7.7051   22.446   45.167   26.075   2.9290   1.8387   5.3015   2.3402 -0.000000 0.000000 
1 1 1   38    0    1 o   4.2612   1.4900   29.041   17.358   43.429   23.374   11.349   25.919   5.3015   2.2079   3.2208   2.0015 -0.000000 0.000000 
1 1 1   38    0    2 o   4.3154   1.5177   28.367   17.294   13.491   23.403   46.263   25.668   3.2301   1.9577   5.4007   2.3196 -0.000000 0.000000 
1 1 1   38    0    3 o   13.943   0.8997  207.701   24.531  204.098   33.304  211.973   36.268   13.841   1.2251   14.045   1.3178 -0.000000 0.000000 
1 1 1   38    0    4 o   4.0089   1.5023   26.395   17.254   35.764   23.181   14.757   25.835   4.6582   2.2002   3.3596   2.0461 -0.000000 0.000000 
1 1 1   38    0    5 o   2.1808   1.0529 -17.6881   14.983   4.5904   21.035 -40.6309   21.347   2.7177   1.7359   1.6440   1.1922 -0.000000 0.000000 
1 1 1   38    0    6 o   2.3531   1.1142 -11.9999   15.834   8.0671   21.146 -37.6117   23.890   2.8697   1.7942   1.8365   1.3217 -0.000000 0.000000 
1 1 1   38    0    7 o   3.9191   1.6050   23.364   18.980   18.565   22.684   34.566   34.658   3.4478   2.0032   4.3903   2.5082 -0.000000 0.000000 
1 1 1   38    0    8 o   2.4011   1.1863 -16.7569   17.557 -20.4973   20.720  -7.2318   33.064   1.9301   1.3598   2.8720   1.9444 -0.000000 0.000000 
1 1 1   38    0    9 o   2.3286   1.1234  -8.8659   16.072   1.1848   18.412 -41.0380   32.941   2.4115   1.5716   2.2458   1.6058 -0.000000 0.000000 
1 1 1   38    0   10 o   2.6605   1.2511  -2.8207   18.339   8.4518   21.402 -33.9629   35.572   2.8611   1.7958   2.4600   1.7425 -0.000000 0.000000 
1 1 1   38    0   11 o   2.0792   1.0727 -33.1372   16.108 -38.0555   18.287 -16.1096   34.025   1.4707   1.0711   2.6877   1.8589 -0.000000 0.000000 
1 1 1   38    0   12 o   7.9972   1.6542   82.383   21.794   67.389   26.160  116.393   39.400   6.9093   2.1585   9.0852   2.5073 -0.000000 0.000000 
1 1 1   38    0   13 o   6.6291   1.8315   68.021   22.151   57.695   26.992   89.317   38.764   5.9930   2.3509   7.2653   2.8091 -0.000000 0.000000 
1 1 1   38    1    0 o   5.2182   1.0984   31.744   12.339   29.347   17.380   34.181   17.522   5.0317   1.5628   5.4048   1.5441 -0.3731775 2.196901 
1 1 1   38    1    1 o   4.8799   1.0367   26.515   11.738   13.399   16.509   39.924   16.692   3.8793   1.4988   5.8804   1.4325 -2.001065 2.073309 
1 1 1   38    1    2 o   9.1975   0.7894   91.637   14.137   68.627   19.873  115.214   20.116   7.9350   1.2522   10.460   0.9616 -2.525045 1.578807 
1 1 1   38    1    3 o   6.2211   1.0250   44.710   12.563   38.130   17.408   51.862   18.148   5.7055   1.5042   6.7368   1.3929 -1.031270 2.050074 
1 1 1   38    1    4 o   8.2748   0.7979   73.545   13.183   75.284   19.277   72.017   18.069   8.3533   1.1539   8.1963   1.1023 0.1570034 1.595759 
1 1 1   38    1    5 o   3.4133   0.9955   5.3932   11.434   13.365   15.813  -3.3413   16.553   3.8239   1.4698   3.0027   1.3431 0.8211677 1.991061 
1 1 1   38    1    6 o   6.4230   1.0216   48.220   12.843   54.776   18.182   41.692   18.144   6.9180   1.3626   5.9279   1.5224 0.9900217 2.043154 
1 1 1   38    1    7 o   4.3504   1.1420   20.255   13.236   19.682   18.679   20.832   18.759   4.3133   1.6109   4.3876   1.6191 -0.7428741E-01 2.283983 
1 1 1   38    1    8 o   5.7506   0.9762   37.165   13.882   70.905   19.674   3.7141   19.590   8.0009   1.2295   3.5004   1.5166 4.500454 1.952341 
1 1 1   38    1    9 o   2.8469   0.9333  -9.9278   12.682 -12.4698   17.863  -7.3442   18.008   2.7566   1.2912   2.9373   1.3479 -0.1806846 1.866556 
1 1 1   38    1   10 o   3.1518   0.9887  -3.8439   12.954   8.6120   18.383 -16.1297   18.258   3.6258   1.5158   2.6779   1.2698 0.9479039 1.977391 
1 1 1   38    1   11 o   2.9161   0.9562  -9.5794   13.325  -6.7976   19.003 -12.2703   18.690   3.0162   1.3843   2.8160   1.3196 0.2001743 1.912488 
1 1 1   38    1   12 o   3.1910   0.9743  -2.4526   12.693 -23.0617   18.810   14.778   17.199   2.5251   1.2211   3.8568   1.5184 -1.331724 1.948507 
1 1 1   38    1   13 o   3.5556   1.0891   6.3115   14.202   9.0707   18.245   2.0688   22.624   3.5807   1.5043   3.5305   1.5754 0.5020690E-01 2.178268 
1 1 1   38    2    0 o   8.3648   0.8800   78.484   13.673  104.584   19.411   52.781   19.263   9.9640   0.9741   6.7657   1.4659 3.198296 1.760053 
1 1 1   38    2    1 o   8.0644   0.8398   70.378   13.488   63.203   19.025   77.627   19.124   7.6190   1.2485   8.5099   1.1236 -0.8909483 1.679689 
1 1 1   38    2    2 o   5.3471   1.0537   33.559   12.144   43.605   16.818   22.614   17.555   6.1653   1.3963   4.5289   1.5785 1.636355 2.107443 
1 1 1   38    2    3 o   7.9646   0.8797   70.614   13.171   93.925   18.985   48.984   18.288   9.4160   1.0081   6.5132   1.4420 2.902822 1.759429 
1 1 1   38    2    4 o   5.6981   1.0481   37.827   12.280   47.937   17.714   28.474   17.037   6.4517   1.4120   4.9446   1.5492 1.507130 2.096165 
1 1 1   38    2    5 o   3.3424   0.9785   3.3821   11.236   14.405   16.244  -6.7289   15.557   3.9109   1.4929   2.7739   1.2653 1.136993 1.956950 
1 1 1   38    2    6 o   3.7572   1.0153   3.5460   12.402   29.255   18.801 -16.2592   16.501   4.9743   1.6342   2.5401   1.2053 2.434211 2.030593 
1 1 1   38    2    7 o   4.4485   1.0621   17.393   13.389  -5.3717   18.791   40.866   19.081   3.0938   1.4032   5.8031   1.5948 -2.709326 2.124248 
1 1 1   38    2    8 o   4.3958   1.1200   20.194   13.302   8.5538   18.717   32.071   18.907   3.6664   1.5308   5.1251   1.6353 -1.458701 2.239990 
1 1 1   38    2    9 o   4.3992   1.1026   21.321   12.897   31.559   17.685   9.6923   18.847   5.0830   1.5761   3.7154   1.5424 1.367677 2.205238 
1 1 1   38    2   10 o   3.3567   1.0083  -0.9058   13.000 -18.8575   18.302   17.375   18.469   2.6067   1.2460   4.1067   1.5857 -1.499973 2.016650 
1 1 1   38    2   11 o   4.1905   1.1401   18.352   13.597   12.786   18.771   24.497   19.724   3.8369   1.5602   4.5440   1.6628 -0.7070713 2.280194 
1 1 1   38    2   12 o   3.8234   1.0441   9.5136   12.992   29.094   18.356 -10.1401   18.390   4.8096   1.6159   2.8372   1.3228 1.972410 2.088247 
1 1 1   38    2   13 o   3.7633   1.1308   9.3878   15.259   16.838   19.506  -2.3591   24.494   4.0378   1.6083   3.4889   1.5900 0.5489230 2.261562 
1 1 1   38    3    0 o   5.5135   1.0363   35.162   12.325   50.449   17.518   20.178   17.343   6.6680   1.3597   4.3589   1.5643 2.309118 2.072632 
1 1 1   38    3    1 o   6.0498   0.9813   42.130   12.512   21.749   17.660   62.671   17.729   4.4726   1.5813   7.6269   1.1623 -3.154296 1.962541 
1 1 1   38    3    2 o   5.1888   1.0823   31.235   12.061   26.546   16.601   36.478   17.554   4.8053   1.5322   5.5724   1.5289 -0.7670627 2.164529 
1 1 1   38    3    3 o   4.3964   0.9205   15.507   11.465   42.988   16.248 -11.7439   16.180   6.1327   1.3603   2.6602   1.2404 3.472502 1.840977 
1 1 1   38    3    4 o   3.4278   0.9725   4.6142   11.210  -9.7319   16.145   17.970   15.577   2.7227   1.2590   4.1329   1.4826 -1.410179 1.945075 
1 1 1   38    3    5 o   3.9230   0.9929   12.178   11.408  -5.1632   16.406   28.413   15.874   2.9126   1.3170   4.9333   1.4863 -2.020682 1.985844 
1 1 1   38    3    6 o   3.4889   1.0112  -0.5154   12.372   22.010   19.098 -16.8057   16.241   4.4817   1.6368   2.4962   1.1877 1.985458 2.022322 
1 1 1   38    3    7 o   5.6049   0.9910   36.115   13.627   63.779   18.882   6.0419   19.686   7.5911   1.2437   3.6187   1.5432 3.972364 1.981984 
1 1 1   38    3    8 o   3.6198   0.9917   1.0458   12.692   27.909   17.977 -25.6469   17.920   4.8234   1.5987   2.4163   1.1740 2.407036 1.983437 
1 1 1   38    3    9 o   4.7034   1.1530   25.603   13.850   36.353   19.499   14.655   19.677   5.3972   1.6519   4.0097   1.6091 1.387551 2.306023 
1 1 1   38    3   10 o   2.6750   0.8929 -14.3538   12.501 -12.7071   17.664 -16.0061   17.694   2.7220   1.2779   2.6279   1.2473 0.9412122E-01 1.785723 
1 1 1   38    3   11 o   3.5742   1.0657   6.4516   13.381   15.807   19.154  -2.4670   18.702   4.0086   1.5946   3.1398   1.4142 0.8688340 2.131379 
1 1 1   38    3   12 o   5.9850   1.0840   46.299   14.336   22.820   20.745   67.759   19.833   4.4126   1.6864   7.5575   1.3623 -3.144856 2.167911 
1 1 1   38    4    0 o   3.5832   1.0182   8.3362   11.428   14.958   16.160   1.7118   16.163   3.9608   1.4945   3.2057   1.3832 0.7550745 2.036356 
1 1 1   38    4    1 o   11.692   0.6552  143.926   15.262  155.724   21.386  131.681   21.786   12.211   0.8756   11.173   0.9750 1.038854 1.310470 
1 1 1   38    4    2 o   5.9774   1.0360   41.573   12.277   41.470   16.933   41.688   17.826   5.9854   1.4335   5.9694   1.4961 0.1597023E-01 2.071968 
1 1 1   38    4    3 o   4.3240   1.0593   18.895   11.908   7.5407   16.707   30.619   16.976   3.5365   1.4588   5.1116   1.5363 -1.575109 2.118615 
1 1 1   38    4    4 o   2.9213   0.9231  -4.4536   11.197 -10.8726   15.630   2.3147   16.049   2.6301   1.2240   3.2126   1.3823 -0.5824842 1.846281 
1 1 1   38    4    5 o   2.4354   0.8182 -17.0793   10.966  -9.6072   15.310 -24.9520   15.715   2.6378   1.2220   2.2331   1.0882 0.4046986 1.636302 
1 1 1   38    4    6 o   5.9038   1.0777   43.533   13.617   24.937   20.672   57.789   18.099   4.6876   1.7043   7.1201   1.3196 -2.432514 2.155438 
1 1 1   38    4    7 o   2.9534   0.9531  -6.5519   12.518  -8.7173   17.679  -4.3748   17.726   2.8728   1.3246   3.0339   1.3707 -0.1610818 1.906136 
1 1 1   38    4    8 o   4.1347   1.1316   16.720   13.586   23.308   19.087   9.9542   19.343   4.5096   1.6379   3.7598   1.5619 0.7497537 2.263248 
1 1 1   38    4    9 o   5.0526   1.0850   30.062   13.617   49.060   18.834   9.2570   19.710   6.3713   1.5024   3.7339   1.5658 2.637429 2.170058 
1 1 1   38    4   10 o   3.8575   1.1088   12.814   13.400   12.716   18.772   12.915   19.135   3.8439   1.5614   3.8712   1.5748 -0.2732730E-01 2.217655 
1 1 1   38    4   11 o   3.9895   1.1247   15.434   13.617   11.018   19.357   19.761   19.159   3.7563   1.5616   4.2227   1.6191 -0.4664547 2.249412 
1 1 1   38    4   12 o   2.7612   0.9139 -13.0137   12.869  -3.0312   18.080 -23.2648   18.322   3.0501   1.3806   2.4723   1.1979 0.5778089 1.827872 
1 1 1   38    5    0 o   4.1086   1.0402   15.700   11.613   4.2444   16.325   27.438   16.525   3.3421   1.4145   4.8750   1.5255 -1.532927 2.080351 
1 1 1   38    5    1 o   5.4136   1.0773   34.469   12.313   40.571   17.257   28.142   17.573   5.9020   1.4680   4.9251   1.5771 0.9768715 2.154571 
1 1 1   38    5    2 o   4.8993   1.0737   27.568   11.761   33.830   16.931   21.729   16.349   5.3678   1.5124   4.4307   1.5245 0.9370356 2.147381 
1 1 1   38    5    3 o   2.8111   0.9037  -6.1673   11.104  -6.3119   15.648  -6.0208   15.760   2.8001   1.2741   2.8221   1.2819 -0.2195311E-01 1.807382 
1 1 1   38    5    4 o   2.9293   0.8589 -15.4639   10.850   17.667   15.237 -49.5393   15.453   4.0893   1.4664   1.7694   0.8947 2.319907 1.717806 
1 1 1   38    5    5 o   4.3750   1.0424   19.540   12.600  -1.3099   19.172   35.393   16.718   3.2853   1.4591   5.4647   1.4890 -2.179375 2.084736 
1 1 1   38    5    6 o   3.7327   0.9983   8.5498   12.305 -16.5340   19.270   25.819   15.989   2.7752   1.3127   4.6902   1.5045 -1.914989 1.996672 
1 1 1   38    5    7 o   8.4506   0.8570   78.416   14.381   92.228   21.277   66.799   19.512   9.1641   1.1609   7.7371   1.2610 1.426973 1.713957 
1 1 1   38    5    8 o   2.7514   0.9095 -12.4986   12.535  -6.6683   17.510 -18.6280   17.953   2.9164   1.3349   2.5864   1.2356 0.3300757 1.819012 
1 1 1   38    5    9 o   2.9621   0.9168 -15.6495   12.497   14.918   17.400 -48.2131   17.959   3.9185   1.5318   2.0058   1.0079 1.912752 1.833681 
1 1 1   38    5   10 o   4.2749   1.1445   20.305   13.497   23.074   18.704   17.297   19.497   4.4392   1.6201   4.1106   1.6172 0.3286881 2.289052 
1 1 1   38    5   11 o   4.1614   1.1364   18.474   13.686   25.172   19.208   11.569   19.504   4.5438   1.6443   3.7790   1.5690 0.7648368 2.272715 
1 1 1   38    5   12 o   3.8288   1.0744   10.982   13.527   26.270   18.654  -5.9745   19.645   4.5970   1.6252   3.0607   1.4057 1.536349 2.148834 
1 1 1   38    6    0 o   8.4183   0.7845   75.921   13.170   83.742   18.935   68.593   18.329   8.8583   1.0688   7.9783   1.1487 0.8799820 1.569003 
1 1 1   38    6    1 o   11.075   0.6825  129.395   15.112  124.998   21.074  134.048   21.683   10.880   0.9685   11.271   0.9619 -0.3910437 1.365002 
1 1 1   38    6    2 o   3.4625   0.9932   5.5317   11.424  -5.7442   16.260   16.523   16.054   2.8795   1.3058   4.0454   1.4968 -1.165906 1.986344 
1 1 1   38    6    3 o   3.5443   1.0013   7.2189   11.373  -3.3664   16.041   17.919   16.128   2.9514   1.3211   4.1372   1.5052 -1.185787 2.002689 
1 1 1   38    6    4 o   4.3406   1.0605   16.456   12.509   36.704   18.770   0.2800   16.777   5.5158   1.6048   3.1654   1.3869 2.350366 2.121039 
1 1 1   38    6    5 o   4.8786   1.1509   28.277   13.134   27.733   19.812   28.704   17.543   4.8458   1.6776   4.9114   1.5760 -0.6553173E-01 2.301759 
1 1 1   38    6    6 o   4.8790   1.0400   28.052   12.968   4.2365   19.995   45.343   17.038   3.5465   1.5343   6.2114   1.4044 -2.664888 2.080054 
1 1 1   38    6    7 f   4.4338   0.9686   10.695   12.652   49.437   19.300 -18.5033   16.755   6.3877   1.5307   2.4799   1.1872 3.907739 1.937152 
1 1 1   38    6    8 o   5.8593   0.9229   38.230   14.216   81.304   19.897  -6.6858   20.318   8.5827   1.1592   3.1360   1.4364 5.446690 1.845745 
1 1 1   38    6    9 o   6.2813   1.0700   47.987   14.681   24.204   20.468   73.184   21.068   4.5488   1.6888   8.0138   1.3145 -3.464906 2.140069 
1 1 1   38    6   10 o   4.1050   1.1130   18.232   12.847   20.323   17.570   15.831   18.830   4.2226   1.5653   3.9874   1.5827 0.2351899 2.225986 
1 1 1   38    6   11 o   3.3435   1.0249   2.8271   12.842  -4.5770   17.485   11.499   18.923   2.9477   1.3434   3.7392   1.5484 -0.7915182 2.049879 
1 1 1   38    7    0 o   9.4424   0.7427   95.492   13.883   80.319   19.550  110.927   19.717   8.6346   1.1321   10.250   0.9618 -1.615539 1.485474 
1 1 1   38    7    1 o   3.8281   0.9917   10.218   11.248  -5.2692   15.601   26.984   16.232   2.8355   1.2830   4.8207   1.5125 -1.985276 1.983352 
1 1 1   38    7    2 f   4.0892   1.0621   16.671   11.672   23.133   16.472   10.155   16.541   4.5189   1.5306   3.6596   1.4729 0.8593054 2.124222 
1 1 1   38    7    3 o   7.8935   0.8507   68.713   13.028   79.517   18.816   58.765   18.056   8.5872   1.0956   7.1999   1.3018 1.387329 1.701493 
1 1 1   38    7    4 o   5.4462   1.0434   37.270   12.880   16.143   20.223   51.687   16.706   4.1545   1.6430   6.7379   1.2866 -2.583458 2.086840 
1 1 1   38    7    5 o   2.7654   0.9013  -9.3471   11.790 -18.9589   18.046  -2.1892   15.573   2.5952   1.2396   2.9357   1.3087 -0.3405418 1.802575 
1 1 1   38    7    6 o   3.6521   1.0571   8.4500   12.378   17.203   18.864   1.8313   16.404   4.1281   1.6002   3.1760   1.3819 0.9521644 2.114275 
1 1 1   38    7    7 o   2.6926   0.8643 -10.9495   11.272 -35.2680   18.019   4.6866   14.449   2.2225   1.0992   3.1627   1.3342 -0.9401965 1.728667 
1 1 1   38    7    8 o   4.2200   1.1348   19.188   13.328   22.349   18.358   15.665   19.379   4.4060   1.6054   4.0340   1.6042 0.3719859 2.269576 
1 1 1   38    7    9 o   3.3577   1.0279   1.4641   13.199  -9.5721   18.495   12.917   18.841   2.8764   1.3362   3.8390   1.5623 -0.9626460 2.055808 
1 1 1   38    7   10 o   3.4407   1.0367   3.5969   13.298   16.145   18.490  -9.8472   19.139   3.9768   1.5716   2.9045   1.3526 1.072227 2.073475 
1 1 1   38    7   11 o   4.3066   1.1441   21.593   13.422   24.908   19.078   18.344   18.886   4.5088   1.6376   4.1043   1.5983 0.4045153 2.288261 
1 1 1   38    8    0 o   5.6657   1.0374   37.782   11.862   39.899   16.418   35.471   17.158   5.8564   1.4170   5.4750   1.5154 0.3814511 2.074734 
1 1 1   38    8    1 o   7.4536   0.8743   61.527   12.591   50.302   17.350   74.014   18.300   6.6223   1.3556   8.2848   1.1044 -1.662539 1.748545 
1 1 1   38    8    2 o   9.7058   0.7202  101.240   13.873   89.201   19.855  112.723   19.391   9.0922   1.0919   10.319   0.9395 -1.227268 1.440458 
1 1 1   38    8    3 o   5.4452   1.0723   35.449   12.091   37.718   17.748   33.483   16.516   5.5952   1.5383   5.2951   1.4944 0.3000789 2.144623 
1 1 1   38    8    4 o   3.2799   0.9774   3.3402   11.648 -10.8069   18.581   12.498   14.950   2.8786   1.3379   3.6813   1.4252 -0.8027003 1.954783 
1 1 1   38    8    5 o   3.3003   1.0021   3.5388   12.020  -2.7764   18.537   8.1204   15.789   3.1473   1.4136   3.4534   1.4206 -0.3061106 2.004108 
1 1 1   38    8    6 o   6.2837   1.0705   46.542   13.414   63.076   20.547   34.260   17.709   7.2856   1.4609   5.2818   1.5650 2.003836 2.140908 
1 1 1   38    8    7 o   2.9464   0.9414  -4.0071   11.881 -11.3175   18.856   0.8059   15.300   2.8661   1.3373   3.0268   1.3253 -0.1606705 1.882781 
1 1 1   38    8    8 o   4.4214   1.1297   21.683   13.633   33.519   19.021   9.1815   19.549   5.1516   1.6398   3.6912   1.5543 1.460392 2.259367 
1 1 1   38    8    9 o   4.7879   1.1107   27.153   13.756   44.282   19.156   8.9144   19.767   5.9101   1.5871   3.6657   1.5543 2.244349 2.221409 
1 1 1   38    8   10 o   5.3068   1.1259   35.522   14.219   53.832   20.034   16.935   20.185   6.5478   1.5533   4.0659   1.6304 2.481898 2.251863 
1 1 1   38    9    0 o   4.0103   1.0500   16.180   11.322   11.604   16.065   20.695   15.959   3.7058   1.4647   4.3147   1.5050 -0.6088810 2.100089 
1 1 1   38    9    1 o   8.3634   0.7793   75.752   13.027   75.707   18.107   75.801   18.758   8.3729   1.0813   8.3540   1.1227 0.1895332E-01 1.558699 
1 1 1   38    9    2 o   1.9335   0.6783 -31.3003   9.9872 -38.2361   14.123 -24.3620   14.125   1.7968   0.9016   2.0702   1.0137 -0.2733997 1.356694 
1 1 1   38    9    3 o   8.5784   0.7820   80.170   13.415   78.913   18.876   81.453   19.069   8.5083   1.1093   8.6485   1.1025 -0.1402245 1.563945 
1 1 1   38    9    4 o   3.5054   1.0328   7.0685   12.326  -1.2564   18.879   13.253   16.272   3.2302   1.4404   3.7806   1.4804 -0.5504551 2.065516 
1 1 1   38    9    5 o   3.9864   1.0813   15.870   12.381   8.7877   18.917   21.176   16.375   3.6668   1.5357   4.3059   1.5227 -0.6390924 2.162611 
1 1 1   38    9    6 o   5.2166   1.1355   34.199   13.141   29.145   20.045   38.008   17.402   4.8655   1.6872   5.5677   1.5201 -0.7022047 2.270993 
1 1 1   38    9    7 o   4.7572   1.1308   28.044   13.070   20.287   19.848   33.982   17.366   4.2869   1.6469   5.2275   1.5499 -0.9406710 2.261560 
1 1 1   38    9    8 o   3.7453   1.0485   7.4075   13.139 -11.1944   18.240   27.467   18.941   2.7935   1.3073   4.6970   1.6395 -1.903457 2.096902 
1 1 1   38    9    9 o   3.1957   0.9739  -2.9942   12.484 -21.3065   17.448   16.213   17.870   2.4408   1.1794   3.9506   1.5501 -1.509803 1.947752 
1 1 1   38   10    0 o   6.9931   0.9253   55.885   12.558   45.024   17.681   66.942   17.839   6.1582   1.4581   7.8280   1.1395 -1.669759 1.850505 
1 1 1   38   10    1 o   4.0738   1.0118   15.600   11.372   1.2650   15.975   30.327   16.191   3.1206   1.3606   5.0271   1.4980 -1.906566 2.023693 
1 1 1   38   10    2 o   3.8914   0.9678   11.183   11.216  -8.3345   15.807   30.971   15.916   2.7069   1.2497   5.0759   1.4780 -2.369018 1.935502 
1 1 1   38   10    3 o   3.7379   0.9248   5.1534   11.346 -22.7166   16.180   32.112   15.914   2.3138   1.1222   5.1621   1.4704 -2.848296 1.849696 
1 1 1   38   10    4 f   2.7026   0.8874 -11.0362   11.827 -22.5241   18.185  -2.6136   15.571   2.5042   1.2085   2.9010   1.2998 -0.3968053 1.774827 
1 1 1   38   10    5 o   3.6949   1.0618   10.971   12.188   13.933   18.591   8.7386   16.140   3.9013   1.5646   3.4884   1.4358 0.4129236 2.123571 
1 1 1   38   10    6 o   6.3945   1.0692   51.113   13.379   45.177   20.956   55.197   17.383   5.9190   1.6878   6.8700   1.3130 -0.9509864 2.138379 
1 1 1   38   10    7 o   5.2624   1.1072   32.578   13.233   53.026   20.422   17.782   17.373   6.4826   1.5878   4.0422   1.5437 2.440451 2.214479 
1 1 1   38   10    8 o   4.1689   1.1233   19.270   13.150   24.624   18.633   13.956   18.561   4.4890   1.6202   3.8488   1.5563 0.6402004 2.246599 
1 1 1   38   11    0 o   5.5197   1.1982   33.644   13.852   55.333   24.978   24.011   16.646   6.5164   1.8373   4.5229   1.5387 1.993505 2.396479 
1 1 1   38   11    1 o   3.3729   1.0477  -1.2399   12.686   13.168   22.841  -7.6667   15.255   4.0705   1.6946   2.6754   1.2324 1.395132 2.095371 
1 1 1   38   11    2 o   3.1970   1.0129  -0.9559   12.801  -7.6310   22.975   2.0494   15.416   3.2943   1.5157   3.0997   1.3441 0.1945939 2.025820 
1 1 1   38   11    3 o   9.8503   0.7182  105.032   14.110   95.798   19.784  114.591   20.130   9.3803   1.0545   10.320   0.9752 -0.9399996 1.436372 
1 1 1   38   11    4 o   6.5912   1.1320   51.497   14.628   71.235   23.735   39.407   18.575   7.5737   1.6162   5.6087   1.5855 1.965004 2.264022 
1 1 1   38   11    5 o   3.4849   1.0854   0.0463   13.708   15.588   24.567  -6.9811   16.519   4.1785   1.7500   2.7913   1.2846 1.387213 2.170879 
1 1 1   38   11    6 o   2.5371   0.8784 -23.5374   12.478 -20.2548   24.006 -24.7526   14.606   2.9859   1.4272   2.0883   1.0243 0.8976052 1.756711 
1 1 1   38   11    7 o   6.4659   1.0741   51.594   13.512   55.522   20.946   48.794   17.684   6.6079   1.6016   6.3239   1.4315 0.2839718 2.148134 
1 1 1   38   12    0 o   3.8308   0.9496   10.696   11.046   30.472   15.363 -10.4683   15.893   5.0291   1.4486   2.6324   1.2281 2.396732 1.899102 
1 1 1   38   12    1 o   6.7980   1.0386   49.700   14.127   88.557   23.681   28.234   17.601   8.7902   1.3470   4.8058   1.5813 3.984437 2.077275 
1 1 1   38   12    2 o   4.5411   1.1463   25.111   13.874   10.197   24.411   32.226   16.861   3.9740   1.7072   5.1082   1.5302 -1.134258 2.292578 
1 1 1   38   12    3 o   3.5528   1.0783   6.6024   12.943   8.9605   23.037   5.5147   15.646   3.8418   1.6545   3.2638   1.3833 0.5780416 2.156579 
1 1 1   38   12    4 o   5.1245   1.2293   36.699   15.321   7.7172   38.753   42.068   16.680   4.3797   1.9975   5.8694   1.4333 -1.489708 2.458521 
1 1 1   38   12    5 o   6.4929   1.4167   50.881   16.460   82.081   40.513   44.713   18.014   6.9965   2.4002   5.9892   1.5055 1.007317 2.833305 
1 1 1   38   13    0 o   2.3862   0.7991 -13.1908   10.161 -15.3955   14.125 -10.8268   14.627   2.2881   1.0939   2.4844   1.1652 -0.1963694 1.598263 
1 1 1   38   13    1 o   5.3715   1.0031   34.897   11.833   18.185   16.469   52.728   17.011   4.0504   1.5126   6.6925   1.3178 -2.642155 2.006177 
1 1 1   38   13    2 o   5.0558   0.9784   30.064   11.681   9.9557   16.329   51.136   16.716   3.5323   1.4479   6.5793   1.3163 -3.047001 1.956811 
1 1 1   38   13    3 o   7.6882   0.8788   68.700   12.940   56.242   18.539   80.537   18.070   6.8292   1.4042   8.5471   1.0571 -1.717848 1.757616 
1 1 1   38   14    0 o   3.6187   0.9704   10.164   10.873   24.039   15.136  -4.6301   15.628   4.4467   1.4665   2.7906   1.2711 1.656072 1.940726 
1 1 1   38   14    1 o   3.7183   0.9820   13.129   10.528   23.142   14.737   2.6912   15.046   4.3752   1.4473   3.0615   1.3278 1.313650 1.964083 
1 1 1   39    0    0 o   5.1799   1.4873   42.461   16.250   52.473   21.944   30.308   24.178   6.1699   2.0092   4.1899   2.1935 -0.000000 0.000000 
1 1 1   39    0    1 o   3.6471   1.5311   20.749   19.187   25.189   22.230   7.7750   37.999   3.8463   2.0762   3.4479   2.2508 -0.000000 0.000000 
1 1 1   39    0    2 o   3.2537   1.5032   3.2207   19.223  -2.8927   21.712   25.391   41.347   2.4522   1.6340   4.0552   2.5236 -0.000000 0.000000 
1 1 1   39    0    3 o   2.8336   1.3347   1.0197   18.519   6.4096   20.792 -19.6727   40.738   2.7536   1.7456   2.9136   2.0196 -0.000000 0.000000 
1 1 1   39    0    4 o   10.334   1.5275  132.683   24.583  131.224   29.054  136.358   46.120   10.836   1.4059   9.8309   2.7123 -0.000000 0.000000 
1 1 1   39    0    5 o   3.2206   1.4624   9.0704   18.893   6.4656   21.938   16.550   37.176   2.7969   1.7811   3.6443   2.3199 -0.000000 0.000000 
1 1 1   39    0    6 f   1.9831   0.9954 -25.9184   16.601 -12.4830   19.456 -61.8917   31.836   2.0244   1.4014   1.9419   1.4141 -0.000000 0.000000 
1 1 1   39    0    7 o   1.7440   0.8974 -39.0777   16.040 -29.2821   18.710 -66.2462   31.159   1.6251   1.1695   1.8628   1.3613 -0.000000 0.000000 
1 1 1   39    0    8 o   3.5641   1.5139   8.8367   18.609  -6.6248   22.156   45.863   34.286   2.3287   1.5808   4.7996   2.5824 -0.000000 0.000000 
1 1 1   39    0    9 o   3.1155   1.4071   10.745   18.603   12.167   22.277   7.4680   33.813   3.0225   1.8682   3.2084   2.1045 -0.000000 0.000000 
1 1 1   39    1    0 o   5.1314   1.0588   30.960   11.731   23.868   16.260   38.659   16.941   4.5515   1.5208   5.7112   1.4734 -1.159729 2.117506 
1 1 1   39    1    1 o   3.7891   1.0853   10.899   12.909   6.0904   18.096   15.882   18.421   3.5178   1.4891   4.0604   1.5792 -0.5426731 2.170564 
1 1 1   39    1    2 o   4.1914   1.1500   17.261   13.888   12.560   19.362   22.243   19.933   3.9064   1.5861   4.4765   1.6656 -0.5701427 2.299972 
1 1 1   39    1    3 o   6.0658   1.1522   46.031   14.448   38.442   21.133   52.690   19.797   5.5227   1.7246   6.6088   1.5283 -1.086128 2.304302 
1 1 1   39    1    4 o   3.0560   0.9793  -5.1052   12.998  -0.0688   18.411 -10.1100   18.353   3.2412   1.4351   2.8708   1.3328 0.3704264 1.958516 
1 1 1   39    1    5 o   6.4940   1.1531   52.325   14.964   57.641   21.780   47.571   20.595   6.8228   1.6202   6.1652   1.6412 0.6576881 2.306225 
1 1 1   39    1    6 o   4.6410   1.0903   22.843   13.585   2.7623   19.112   43.350   19.314   3.3909   1.4831   5.8910   1.5985 -2.500148 2.180550 
1 1 1   39    1    7 o   5.3070   1.1588   35.814   13.787   43.108   19.386   28.350   19.611   5.8371   1.6088   4.7768   1.6682 1.060311 2.317568 
1 1 1   39    1    8 o   2.3415   0.8060 -25.5575   12.147 -16.9253   17.272 -34.0041   17.086   2.5415   1.2136   2.1415   1.0611 0.3999653 1.612083 
1 1 1   39    1    9 o   3.1818   1.0017  -1.7278   13.533   8.7762   16.732 -21.5933   23.011   3.4833   1.4503   2.8803   1.3822 0.6029985 2.003423 
1 1 1   39    2    0 o   5.0135   0.9580   27.146   11.970   2.1536   16.893   52.350   16.965   3.2508   1.4084   6.7763   1.2990 -3.525525 1.915975 
1 1 1   39    2    1 o   2.7292   0.8933  -9.6692   11.586 -13.3965   16.554  -6.0896   16.223   2.6187   1.2318   2.8397   1.2941 -0.2210798 1.786646 
1 1 1   39    2    2 o   4.1752   1.1391   17.251   13.587   12.204   18.892   22.658   19.555   3.8611   1.5671   4.4892   1.6537 -0.6280777 2.278255 
1 1 1   39    2    3 o   9.1597   0.8912   94.045   16.271   98.225   22.522   89.482   23.532   9.4219   1.1952   8.8974   1.3224 0.5245495 1.782485 
1 1 1   39    2    4 o   5.0946   1.1537   31.796   13.544   24.562   19.080   39.144   19.229   4.5799   1.6411   5.6094   1.6221 -1.029528 2.307416 
1 1 1   39    2    5 o   3.1940   0.9874  -5.1614   12.979   13.594   18.704 -22.5787   18.024   3.9000   1.5675   2.4879   1.2013 1.412030 1.974860 
1 1 1   39    2    6 o   3.1398   0.9921  -1.3960   12.733  -0.6665   18.094  -2.1117   17.922   3.1749   1.4133   3.1046   1.3925 0.7026720E-01 1.984105 
1 1 1   39    2    7 o   2.6486   0.8849 -15.1790   12.444 -22.8217   17.533  -7.4192   17.666   2.4222   1.1732   2.8749   1.3251 -0.4526951 1.769828 
1 1 1   39    2    8 o   3.5552   1.0533   8.1941   12.800   14.233   17.993   2.0062   18.214   3.8479   1.5406   3.2624   1.4368 0.5854704 2.106634 
1 1 1   39    2    9 o   3.9652   1.1467   14.626   14.720   20.372   18.619   5.0477   24.039   4.2185   1.6012   3.7118   1.6418 0.5067508 2.293336 
1 1 1   39    3    0 o   5.4472   0.9483   33.196   11.836   56.611   17.098   11.654   16.400   7.1796   1.1907   3.7148   1.4763 3.464852 1.896618 
1 1 1   39    3    1 o   5.0436   0.9899   27.250   12.270   4.4049   16.887   52.796   17.857   3.3457   1.4281   6.7416   1.3711 -3.395900 1.979762 
1 1 1   39    3    2 o   4.7401   0.9461   18.574   13.526   54.685   18.482 -23.0658   19.847   6.8332   1.3995   2.6470   1.2737 4.186174 1.892268 
1 1 1   39    3    3 o   3.0269   0.9586  -4.7995   12.458   5.2334   16.878 -16.8105   18.467   3.3712   1.4331   2.6825   1.2735 0.6887350 1.917172 
1 1 1   39    3    4 o   3.6925   1.0473   9.1094   12.734  -5.2140   18.955   20.893   17.192   3.0832   1.4026   4.3017   1.5557 -1.218509 2.094673 
1 1 1   39    3    5 o   4.5048   1.1331   22.768   13.654   10.282   19.740   34.222   18.906   3.7748   1.5738   5.2348   1.6306 -1.459985 2.266213 
1 1 1   39    3    6 o   2.6994   0.8903 -17.4276   12.603 -37.6550   18.140   1.4454   17.523   2.1822   1.0834   3.2165   1.4131 -1.034330 1.780614 
1 1 1   39    3    7 f   5.5962   1.1538   40.361   14.364   27.060   20.614   52.915   20.026   4.6800   1.7018   6.5124   1.5584 -1.832344 2.307554 
1 1 1   39    3    8 o   5.7003   1.0811   40.839   13.806   61.954   19.673   20.347   19.379   7.1630   1.4234   4.2377   1.6275 2.925337 2.162109 
1 1 1   39    4    0 o   5.7171   0.9736   38.706   11.942   20.938   17.183   55.304   16.608   4.3343   1.5569   7.0999   1.1696 -2.765599 1.947281 
1 1 1   39    4    1 o   2.8942   0.8797  -9.0296   10.809 -31.9341   15.359   13.447   15.215   2.0350   1.0080   3.7534   1.4420 -1.718368 1.759318 
1 1 1   39    4    2 f   6.2941   1.1472   49.025   14.542   51.030   20.527   47.005   20.605   6.4426   1.6003   6.1456   1.6442 0.2970605 2.294398 
1 1 1   39    4    3 o   2.6708   0.8841 -11.9380   11.841  -9.2904   16.536 -14.7239   16.963   2.7377   1.2689   2.6038   1.2316 0.1338165 1.768279 
1 1 1   39    4    4 o   3.1754   1.0035  -3.0903   13.364 -12.4745   19.432   5.3315   18.409   2.8822   1.3490   3.4685   1.4861 -0.5862589 2.007056 
1 1 1   39    4    5 o   3.4582   1.0511   5.1643   13.109   4.3616   18.782   5.9267   18.305   3.4378   1.4872   3.4787   1.4859 -0.4090261E-01 2.102298 
1 1 1   39    4    6 o   3.1511   0.9719  -5.5391   12.471   14.850   18.557 -22.3280   16.840   3.9300   1.5676   2.3722   1.1492 1.557820 1.943746 
1 1 1   39    4    7 o   4.2519   1.1204   20.117   13.087   12.415   18.351   28.089   18.670   3.7681   1.5386   4.7357   1.6291 -0.9676285 2.240858 
1 1 1   39    4    8 o   2.8796   0.9358  -8.5169   12.599 -18.1153   17.644   1.4700   17.997   2.5387   1.2161   3.2205   1.4228 -0.6818011 1.871670 
1 1 1   39    5    0 o   4.0617   1.0413   16.698   11.420   25.820   16.160   7.5975   16.140   4.6703   1.5141   3.4530   1.4299 1.217338 2.082562 
1 1 1   39    5    1 o   2.1123   0.7330 -26.4159   10.543 -29.9238   14.487 -22.4671   15.371   1.9831   0.9817   2.2415   1.0887 -0.2584023 1.465912 
1 1 1   39    5    2 o   2.7570   0.9108 -12.4614   12.476 -18.1798   17.227  -6.1549   18.091   2.5311   1.2096   2.9828   1.3621 -0.4516435 1.821638 
1 1 1   39    5    3 o   3.3774   0.9689  -4.3337   12.559   23.707   17.810 -32.0704   17.713   4.5008   1.5884   2.2541   1.1100 2.246747 1.937829 
1 1 1   39    5    4 o   3.0493   0.9769  -4.2484   12.823  -2.3756   18.601  -5.9444   17.701   3.1510   1.4156   2.9476   1.3465 0.2033634 1.953748 
1 1 1   39    5    5 o   6.7231   1.0557   55.918   14.393   36.809   20.669   73.910   20.055   5.3506   1.7100   8.0956   1.2387 -2.745028 2.111488 
1 1 1   39    5    6 f   3.2211   1.0151  -0.1204   13.247  -1.5879   19.129   1.2320   18.363   3.1923   1.4347   3.2499   1.4364 -0.5767226E-01 2.030193 
1 1 1   39    5    7 o   4.7721   1.1707   28.371   13.892   21.137   19.367   36.039   19.939   4.2852   1.6314   5.2591   1.6794 -0.9739060 2.341379 
1 1 1   39    6    0 o   3.0010   0.9072  -3.7556   10.646 -18.7900   14.625   13.192   15.528   2.2591   1.0886   3.7430   1.4515 -1.483891 1.814373 
1 1 1   39    6    1 o   2.5447   0.8420 -11.1693   10.713  -8.7434   15.125 -13.6112   15.175   2.6241   1.2153   2.4653   1.1657 0.1587977 1.683975 
1 1 1   39    6    2 o   6.9165   1.0099   54.316   13.729   38.754   17.941   76.301   21.325   5.6177   1.5475   8.2153   1.2979 -2.597633 2.019734 
1 1 1   39    6    3 o   5.0163   1.1382   30.616   13.863   16.430   19.983   43.779   19.248   4.0988   1.6293   5.9337   1.5898 -1.834823 2.276465 
1 1 1   39    6    4 o   4.2657   1.1305   20.296   13.204   15.197   19.652   24.493   17.828   4.0043   1.6076   4.5272   1.5900 -0.5229473 2.261082 
1 1 1   39    6    5 o   4.3312   1.1645   21.393   13.940   20.246   20.598   22.363   18.935   4.2859   1.6691   4.3764   1.6244 -0.9052467E-01 2.329063 
1 1 1   39    6    6 o   2.8729   0.9401  -8.4154   12.778  -4.6106   18.387 -11.9697   17.771   3.0191   1.3765   2.7266   1.2806 0.2924836 1.880118 
1 1 1   39    6    7 o   4.5339   1.0915   22.822   13.373   41.004   18.915   4.6507   18.910   5.6537   1.6005   3.4140   1.4846 2.239628 2.182997 
1 1 1   39    7    0 o   3.3888   0.9616   4.0449   11.105 -11.1511   15.579   19.745   15.835   2.5835   1.2088   4.1942   1.4958 -1.610736 1.923184 
1 1 1   39    7    1 o   11.969   0.6512  152.854   15.495  173.842   22.182  132.857   21.652   12.816   0.8654   11.122   0.9734 1.693216 1.302472 
1 1 1   39    7    2 o   5.4580   1.0031   36.047   12.225   55.508   17.193   16.146   17.386   6.9312   1.2877   3.9848   1.5385 2.946360 2.006289 
1 1 1   39    7    3 f   5.8921   1.1003   43.098   14.203   63.933   20.347   23.299   19.835   7.3127   1.4425   4.4714   1.6620 2.841248 2.200649 
1 1 1   39    7    4 o   4.3968   1.1465   21.977   13.516   29.799   19.667   14.975   18.607   4.8632   1.6721   3.9304   1.5691 0.9328990 2.293035 
1 1 1   39    7    5 o   8.4467   0.9055   81.831   15.279   83.008   22.196   80.770   21.065   8.4804   1.3086   8.4131   1.2519 0.6732178E-01 1.811056 
1 1 1   39    7    6 o   6.4070   1.1542   52.513   14.800   56.358   21.849   49.253   20.118   6.6083   1.6564   6.2056   1.6079 0.4027004 2.308464 
1 1 1   39    8    0 f   8.5964   0.7785   81.190   13.322   89.317   18.818   73.025   18.863   9.0713   1.0372   8.1216   1.1613 0.9496078 1.557034 
1 1 1   39    8    1 o   4.1251   0.9866   15.829   11.411   34.400   16.124  -2.8041   16.151   5.3164   1.4681   2.9338   1.3185 2.382649 1.973223 
1 1 1   39    8    2 f   3.4774   0.9979   8.2654   11.193   0.5211   15.717   16.234   15.943   3.0333   1.3353   3.9215   1.4833 -0.8882668 1.995809 
1 1 1   39    8    3 o   3.0774   0.9749  -2.4650   12.524   3.9175   17.882  -8.6097   17.545   3.3335   1.4466   2.8212   1.3074 0.5123093 1.949848 
1 1 1   39    8    4 o   4.1797   1.0978   18.701   12.902   7.7064   18.334   29.487   18.159   3.5259   1.4960   4.8336   1.6069 -1.307778 2.195514 
1 1 1   39    8    5 o   3.1745   1.0011  -0.2265   12.907   2.3634   18.561  -2.6515   17.961   3.2951   1.4508   3.0539   1.3797 0.2412183 2.002141 
1 1 1   39    9    0 f   3.7907   0.9310   8.2068   11.026 -15.2859   15.484   32.369   15.704   2.4313   1.1577   5.1501   1.4585 -2.718785 1.862059 
1 1 1   39    9    1 o   5.0401   1.0456   31.096   11.785   19.902   16.673   42.273   16.660   4.1765   1.5287   5.9037   1.4268 -1.727233 2.091112 
1 1 1   39    9    2 o   2.4655   0.8140 -14.5203   10.416   0.1193   14.764 -29.0265   14.697   2.9239   1.2904   2.0071   0.9927 0.9168086 1.628007 
1 1 1   39    9    3 f   3.6066   1.0518   10.263   12.283   12.698   17.799   8.0496   16.973   3.7510   1.5215   3.4622   1.4526 0.2888405 2.103546 
1 1 1   39    9    4 o   3.9479   1.0997   14.716   13.128   24.207   19.034   6.1045   18.130   4.4637   1.6335   3.4321   1.4727 1.031651 2.199346 
1 1 1   39   10    0 o   2.9055   0.9047  -4.6755   11.310 -23.7595   17.282   9.6237   14.959   2.3715   1.1524   3.4395   1.3950 -1.068033 1.809400 
1 1 1   39   10    1 o   3.6018   0.9952   10.641   10.997   20.749   15.600   0.6586   15.503   4.1997   1.4861   3.0039   1.3241 1.195822 1.990435 
1 1 1   39   10    2 o   3.0186   0.9336   1.2965   10.772  -2.1995   15.179   4.8442   15.290   2.8494   1.2795   3.1878   1.3598 -0.3384514 1.867136 
1 1 1   39   11    0 f   4.2741   1.1509   20.737   13.052   21.129   23.412   20.561   15.723   4.3655   1.7540   4.1826   1.4907 0.1828732 2.301870 
1 1 1   40    0    0 o   2.8292   1.3295  -5.7829   17.289 -16.2140   20.359   21.197   32.742   1.9842   1.3872   3.6741   2.2683 -0.000000 0.000000 
1 1 1   40    0    1 o   2.7548   1.3126  -0.3602   18.271   3.5283   20.511 -15.3031   40.209   2.5892   1.6768   2.9204   2.0200 -0.000000 0.000000 
1 1 1   40    0    2 o   3.1365   1.4612   5.1298   19.292   1.1902   21.911   18.715   40.687   2.5631   1.6858   3.7098   2.3873 -0.000000 0.000000 
1 1 1   40    0    3 o   4.3425   1.7357   32.197   20.382   26.413   23.387   50.466   41.562   3.8240   2.1072   4.8610   2.7587 -0.000000 0.000000 
1 1 1   40    1    0 o   5.6321   1.0941   37.846   12.682   28.678   16.326   51.797   20.139   4.8265   1.5172   6.4376   1.5767 -1.611115 2.188149 
1 1 1   40    1    1 o   6.6076   1.0734   53.450   14.597   34.986   20.069   74.189   21.269   5.2019   1.6874   8.0133   1.3271 -2.811328 2.146750 
1 1 1   40    1    2 o   6.5843   1.1060   54.270   14.626   39.439   20.081   71.028   21.345   5.5012   1.6749   7.6674   1.4449 -2.166287 2.212003 
1 1 1   40    1    3 o   3.9449   1.1172   15.462   13.399   13.662   19.739   17.001   18.248   3.8810   1.5915   4.0089   1.5683 -0.1278234 2.234385 
1 1 1   40    2    0 o   3.9372   1.0650   16.297   11.908   20.518   15.264   9.7348   19.034   4.1975   1.4714   3.6769   1.5402 0.5205872 2.130067 
1 1 1   40    2    1 o   5.1514   1.1694   34.154   13.694   36.208   18.875   31.872   19.897   5.3168   1.6249   4.9860   1.6823 0.3307800 2.338860 
1 1 1   40    2    2 o   5.2579   1.0782   34.573   13.777   54.781   18.983   12.082   20.026   6.6962   1.4587   3.8195   1.5881 2.876738 2.156369 
1 1 1   40    2    3 o   3.6736   1.0791   10.004   13.287   16.302   18.604   3.4479   18.982   3.9795   1.5752   3.3677   1.4754 0.6117465 2.158223 
1 1 1   40    3    0 o   5.1634   1.0504   31.042   12.774   12.257   17.363   53.209   18.861   3.7204   1.5050   6.6064   1.4658 -2.886044 2.100835 
1 1 1   40    3    1 o   5.8055   1.1193   42.821   13.345   43.015   18.357   42.603   19.434   5.8485   1.5460   5.7626   1.6192 0.8583927E-01 2.238672 
1 1 1   40    3    2 o   3.3768   1.0318   2.9801   13.033  -5.7522   17.830   12.999   19.099   2.9318   1.3438   3.8219   1.5662 -0.8901138 2.063679 
1 1 1   40    4    0 o   3.7552   1.0574   12.918   12.310   19.039   16.091   4.2792   19.115   4.0912   1.5012   3.4193   1.4897 0.6718836 2.114855 
1 1 1   40    4    1 o   2.4531   0.8246 -19.7127   11.108 -33.2527   14.848  -2.5015   16.740   1.9388   0.9654   2.9675   1.3371 -1.028761 1.649237 
1 1 1   40    4    2 o   4.0613   1.1437   12.361   14.686  -2.1399   19.356   32.037   22.547   3.1735   1.4332   4.9492   1.7828 -1.775728 2.287441 
1 1 1   40    5    0 o   4.8101   1.1098   27.477   12.295   19.692   15.897   39.069   19.398   4.1265   1.4954   5.4937   1.6402 -1.367162 2.219604 
1 1 1   40    5    1 o   3.4211   0.9934   6.6299   11.865   17.534   15.538  -8.6214   18.376   3.9652   1.4715   2.8770   1.3349 1.088238 1.986794 
1 1 1   40    6    0 o   7.1876   1.1070   61.376   14.789   53.718   18.057   76.977   25.774   6.6729   1.3978   7.7022   1.7170 -1.029271 2.214030 
#END OF REFLECTIONS
